smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(Nc1ccc2c(c1)OCCO2)C1CCCCC1	250074	DMJMRZFZRUBDDT-UHFFFAOYSA-N	261.321	2.977	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CC=C(Cl)Cl	343924	WRHSPSBVWODKCM-UHFFFAOYSA-N	256.088	2.602	0	50	CFAA	
O=C(NC(=S)Nc1ccc(F)cc1F)c1ccco1	359664	FGWNXJLNIXLEPE-UHFFFAOYSA-N	282.271	2.685	0	50	CFAA	
O=C(O)c1ccccc1Oc1ccccc1C(=O)O	410108	UOFDVLCOMURSTA-UHFFFAOYSA-N	258.229	2.875	0	50	CFAA	
CCn1ncc2c(Nc3ccc(OC)cc3)ncnc21	838238	CBTKHYOPVKKMBN-UHFFFAOYSA-N	269.308	2.598	0	50	CFAA	
CCOC(=O)CNC(=O)Nc1cccc2ccccc12	2141407	UWNUTWBFIPHSRX-UHFFFAOYSA-N	272.304	2.524	0	50	CFAA	
Cc1cc(-c2ccc(CCN)cc2)nc(N2CCCCC2)n1	2356148630	JANSTNLUZOSVFL-UHFFFAOYSA-N	296.418	2.944	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(c3cc(C4CC4)ncn3)C[C@H]21	2356149863	XNRICOUVGQGMLU-VBQJREDUSA-N	287.407	2.731	0	50	CFAA	
O=C(NCc1ccccc1)c1cc(-c2ccc(O)cc2)on1	3907739	WXALKFHWIMQYHU-UHFFFAOYSA-N	294.310	2.977	0	50	CFAA	
CCc1c(C)nc2nc(C)nn2c1NCCc1ccccc1	6742893	GPIYDRGYTGFWPX-UHFFFAOYSA-N	295.390	2.958	0	50	CFAA	
CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)ccc12	2095146	PFSYWBCTACXLCS-SNVBAGLBSA-N	290.315	2.988	0	50	CFAA	biogenic
COc1ccc(-c2csc3nc[nH]c(=O)c23)cc1	9301988	VCWRNMKIIYUFIP-UHFFFAOYSA-N	258.302	2.660	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c1	101115631	KJAYYRKVLZQPLF-KBXIAJHMSA-N	279.339	2.697	0	50	CFAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21	100503104	NKOIXIDDFURUDW-MUIFIZLQSA-N	293.366	2.940	0	50	CFAA	
CCc1cc(-n2cnc3c(C)ncnc32)ccc1NC(C)=O	65424688	POVLZADVCSQQJG-UHFFFAOYSA-N	295.346	2.645	0	50	CFAA	
COc1ccc(N[C@H](C(=O)O)c2cccs2)cc1	4244844	MYWPIJKTTXHAIE-LBPRGKRZSA-N	263.318	2.995	0	50	CFAA	
Cc1cc(C)c2c(c1)[C@H](NC(=O)[C@@H]1C[C@H]1C)CCO2	230146514	BZTCQHDGLLGSQK-MPKXVKKWSA-N	259.349	2.899	0	50	CFAA	
OC[C@H]1CCCCC[C@@H]1Nc1ccnc(C2CC2)n1	129963962	DHVTWDIIVNDZDC-OLZOCXBDSA-N	261.369	2.707	0	50	CFAA	
CCC(C)(C)c1ccc(O)c(N2C[C@@H](C(=O)O)CC2=O)c1	65467861	WFTROMNTFVDCRC-JTQLQIEISA-N	291.347	2.517	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1	618415	LHCQECNXCNROTF-UHFFFAOYSA-N	281.396	2.759	0	50	CFAA	
C[C@H](C(=O)Nc1ccc(F)cc1)n1nnc2ccccc21	1980813	LYSRWESEYWEYAU-SNVBAGLBSA-N	284.294	2.770	0	50	CFAA	
Cc1nc(C)c(C(=O)N(C)[C@H](C)c2ccccn2)o1	174345062	RUKPRRHXEMOOIG-SNVBAGLBSA-N	259.309	2.520	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CC[C@@](O)(C(F)F)C1	449476638	VTRLMGXYZVZYHT-RZXPCSSPSA-N	267.319	2.792	0	50	CFAA	
Cc1nnc(-c2ccc(C(N)=O)cc2)c2ccccc12	215371655	LQEOPRJTGNBIDX-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
CN(Cc1ccoc1)C[C@H]1CC[C@@H](Cc2cccnc2)O1	72472901	KBXBCGBAQBQHAD-DLBZAZTESA-N	286.375	2.897	0	50	CFAA	
Cn1ccc2c(-c3ccc4c(c3)CNCC4)ccnc21	77489425	FPZGBMKRGZOEKZ-UHFFFAOYSA-N	263.344	2.886	0	50	CFAA	
C[C@H]1CC[C@@]2(CCN(c3ncnc4[nH]ccc34)C2)C1	370334729	NSCYSAGOTKLVHE-XHDPSFHLSA-N	256.353	2.974	0	50	CFAA	
c1ccc(CCCN2CCCN(Cc3cnc[nH]3)CC2)cc1	72481591	NQHIYPDKOPCJEX-UHFFFAOYSA-N	298.434	2.550	0	50	CFAA	
CC(C)Cc1ncc2c(n1)CN(c1cc(C3CC3)ncn1)C2	71278860	RLVWKKQSTQXXFJ-UHFFFAOYSA-N	295.390	2.863	0	50	CFAA	
Cn1cncc1CN1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1	376001461	USUYWEJRAMJOMI-KEYYUXOJSA-N	289.423	2.590	0	50	CFAA	
CCc1nc(N2CC([C@H]3CCOC3)C2)c2ccsc2n1	376015418	RHWJSLAFIXSTHV-JTQLQIEISA-N	289.404	2.726	0	50	CFAA	
O=C(NCCCCc1ccccc1)NC1(CO)CCCC1	426537448	HSPGNYVFKFXLRA-UHFFFAOYSA-N	290.407	2.614	0	50	CFAA	
CCCCn1c[n+](Cc2cccc(Cl)c2)cn1	230518717	IWGYOZCEGXFHNW-UHFFFAOYSA-N	250.753	2.672	0	50	CFAA	
CC[C@H](C(=O)NCc1nc2c(C)cccc2o1)n1cccn1	91951995	OVXGXKWMYDGJAT-GFCCVEGCSA-N	298.346	2.600	0	50	CFAA	
N=C(N)NCCCOc1ccccc1C1CCCCC1	95918038	DAGXSIFWRUSUJW-UHFFFAOYSA-N	275.396	2.986	0	50	CFAA	
CCC[C@@H](C(=O)c1ccc(O)c(OC)c1)N1CCCC1	96032834	LGTMQHOZRKNUTB-ZDUSSCGKSA-N	277.364	2.848	0	50	CFAA	in-vitro
c1cc(CN2CCOCC2)cc(-c2cccc3ccnn23)c1	96130407	FNHUOMRNVOIINK-UHFFFAOYSA-N	293.370	2.834	0	50	CFAA	
CCc1cnc(N[C@@H](C)CCCC(C)(C)O)nc1	95363900	KZTVTOVUVPWYHZ-NSHDSACASA-N	251.374	2.781	0	50	CFAA	
COC(=O)N1CCC[C@H](c2nccn2CC2CCC2)C1	95370552	KDUXJEHIWACXMZ-ZDUSSCGKSA-N	277.368	2.629	0	50	CFAA	
CCCc1nnc(N[C@H](C)Cc2ncccc2C)o1	95353342	FIVYIOAMQMVKLR-LLVKDONJSA-N	260.341	2.769	0	50	CFAA	
c1ccc(-c2noc(N3CCC[C@@]4(CCOC4)C3)n2)cc1	95358068	RCZIAIWEEQZEHC-MRXNPFEDSA-N	285.347	2.744	0	50	CFAA	
COc1ccccc1OCCCN1CC(C)(C)CC1=O	95501902	HOYUOUSXQTXITF-UHFFFAOYSA-N	277.364	2.723	0	50	CFAA	
O=C1OCCN1Cc1cccc(F)c1C(F)(F)F	95503521	FQBXOGDVJHQXAL-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@]3(CCCO3)CC2)cnc1C	97660516	GIKKIZBTYSZZKD-KRWDZBQOSA-N	288.391	2.874	0	50	CFAA	
Cc1nccc(C2CCN(C[C@H](O)c3ccccc3)CC2)n1	244673783	HVJPACSRBILJFQ-SFHVURJKSA-N	297.402	2.698	0	50	CFAA	
COc1cc2nccc(N3C[C@H](F)[C@H](F)C3)c2cc1OC	298832357	HUKUDIJHRDCTLJ-PHIMTYICSA-N	294.301	2.748	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1	299750924	OUOOKASSOMMUTF-YNEHKIRRSA-N	293.750	2.519	0	50	CFAA	
C[C@H](N)[C@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299740277	XWLPDOVOLCZLJI-JQWIXIFHSA-N	278.421	2.825	0	50	CFAA	
CCCn1ncnc1[C@H](C)NC(=O)c1cccc(F)c1C	534585399	HAXKCPORYDQHNA-NSHDSACASA-N	290.342	2.627	0	50	CFAA	
CC(C)Oc1ccc(-c2cnn([C@@H](C)C(=O)O)c2)cc1	534590937	HODYPFCSEHJRSI-NSHDSACASA-N	274.320	2.983	0	50	CFAA	
OC1(CN[C@H]2CCN(c3ccc(Cl)cc3F)C2)CCC1	629606475	HRTPTKGNDRBANL-LBPRGKRZSA-N	298.789	2.562	0	50	CFAA	
C=Cc1ccc(NC(=O)N2CCO[C@@H](CCOC)C2)cc1	299776629	BCQDMPRZNNEMFI-HNNXBMFYSA-N	290.363	2.599	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@](O)(C(F)(F)F)CC1	72208821	MFZCPLQJSDHUOD-NSHDSACASA-N	283.290	2.701	0	50	CFAA	in-vitro
Cc1cccc(C(=O)Nc2nnc([C@H]3CCOC3)s2)c1	1875321143	WDDRHQLJPJRFDP-NSHDSACASA-N	289.360	2.603	0	50	CFAA	
C[C@H](Cn1cccn1)C(=O)NC1(CC(C)(C)C)CC1	952971592	OMHGFJJHURQRGV-GFCCVEGCSA-N	263.385	2.604	0	50	CFAA	
Cc1nocc1[C@@H](C)NCCCNC(=O)c1cccs1	888098615	LRVMFPXVWYAAEO-SNVBAGLBSA-N	293.392	2.515	0	50	CFAA	
Cn1nc(NC(=O)c2occ3c2CCC3)c2ccccc21	889494169	WFUXZYDFVQMSOX-UHFFFAOYSA-N	281.315	2.907	0	50	CFAA	
COc1ccc(Oc2nc(C3CCOCC3)ns2)cn1	894688841	AUZHGOPGKLCBSM-UHFFFAOYSA-N	293.348	2.628	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN1c1nc(N)nc(C2CC2)n1	891910003	WBEPFZFXZJATNU-AWEZNQCLSA-N	295.390	2.981	0	50	CFAA	
N#CN(CCCOc1ccc(Cl)cc1)c1nncs1	1775999543	VISQRRBLIPFULR-UHFFFAOYSA-N	294.767	2.948	0	50	CFAA	
Cc1ccc2sc(N[C@@H]3CCCN(C(N)=O)C3)nc2c1	1413879632	KOSSDFCGELYGTR-SNVBAGLBSA-N	290.392	2.560	0	50	CFAA	
O=C(N[C@H]1CCCOc2ccc(F)cc21)c1ccc[nH]1	169812520	KVDPTDPOAYGXNW-LBPRGKRZSA-N	274.295	2.798	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cn(Cc2ccccc2)nn1	218789803	SXDWVNIRSFVZIV-UHFFFAOYSA-N	274.324	2.673	0	50	CFAA	
COc1cccc2c(N[C@@H]3CCCn4ncnc43)ccnc12	193486457	LYTQRTOGWCPOQD-CYBMUJFWSA-N	295.346	2.782	0	50	CFAA	
Cc1ccc([C@H](C)Nc2ccc(C(=O)N(C)C)cn2)cn1	1704325945	PMJATDYYIWVHSC-LBPRGKRZSA-N	284.363	2.660	0	50	CFAA	
Cc1nonc1CC(=O)N1c2ccc(Cl)cc2C[C@@H]1C	1615552401	NIFRQHCNYBIREB-QMMMGPOBSA-N	291.738	2.552	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccccn1)C2	1704335561	BJXRPEJQHCOGRT-ZBFHGGJFSA-N	274.364	2.503	0	50	CFAA	
Cc1ccnc(-c2noc(CN[C@@H](C)c3ccoc3)n2)c1	1615044552	KAJPEXNJXHXWTQ-NSHDSACASA-N	284.319	2.884	0	50	CFAA	
CC(=O)c1cnc(NCc2cnc(C)c(C)c2)nc1C	1772706463	SDIJRYOCDXHWPN-UHFFFAOYSA-N	270.336	2.612	0	50	CFAA	
Cn1cnc2ccc(-n3ccnc3-c3cccnc3)cc21	1772812612	MEGUBQINLDKLDF-UHFFFAOYSA-N	275.315	2.821	0	50	CFAA	
CCCNS(=O)(=O)Cc1ccc(Cl)cc1Cl	16576973	XEFXKGIJBGNGGU-UHFFFAOYSA-N	282.192	2.823	0	50	CFAA	
O=C([C@H]1CCCc2c1[nH]c1ccccc21)N1CC=CC1	19642688	JNWAIRBWYMMLSI-AWEZNQCLSA-N	266.344	2.986	0	50	CFAA	
NC(=O)[C@@H](/N=C/c1ccccc1)c1ccccc1Cl	169481239	QAPUGHQEJNBWPB-XKYMITNMSA-N	272.735	2.986	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)Cc2ccc(F)cc2)c1	4575971	QPFGWVQNLHVTQV-UHFFFAOYSA-N	286.306	2.965	0	50	CFAA	
O=C(Cc1ccccc1F)Nc1ccc2c(c1)OCCO2	5556943	XZGCXRPHMMJEQT-UHFFFAOYSA-N	287.290	2.778	0	50	CFAA	
COc1ccc(CCNC(=O)c2cccc(OC)c2)cc1	1230630	LLBSICDDFHMDNM-UHFFFAOYSA-N	285.343	2.676	0	50	CFAA	
O=C(NCCN1CCCC1)Nc1ccccc1Cl	4829283	OAYSPOGPZKQLOX-UHFFFAOYSA-N	267.760	2.557	0	50	CFAA	
COc1cc(C(N)=O)ccc1OCc1ccc(F)cc1	6701449	OFIUMPSJMWWUJG-UHFFFAOYSA-N	275.279	2.512	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)(C)C	6702918	PGPMYKPMKXJZSD-UHFFFAOYSA-N	297.420	2.777	0	50	CFAA	
Cc1ccc(C)c(NS(=O)(=O)c2cc(C)ns2)c1	585119030	NEYTYDFVPQPKSQ-UHFFFAOYSA-N	282.390	2.869	0	50	CFAA	
O=C(Nc1cccc(C(F)(F)F)c1)N1CCOCC1	2164514	XJAPVGLRDFUNFH-UHFFFAOYSA-N	274.242	2.570	0	50	CFAA	
C[C@@H](CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1	7309578	NIXGJGOHECZDFG-LBPRGKRZSA-N	293.363	2.908	0	50	CFAA	
Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1	407337	VCXMXVLQBSXFGE-UHFFFAOYSA-N	278.311	2.588	0	50	CFAA	
Cc1c(C(=O)NC[C@@H]2CCCCO2)n[nH]c1-c1ccccc1	2325736863	GSCDAPNPFPHPBN-AWEZNQCLSA-N	299.374	2.684	0	50	CFAA	
CCN(Cc1cc2ccccc2o1)C(=O)c1ccc(O)nn1	2325739573	BPWAWZJCODENHG-UHFFFAOYSA-N	297.314	2.591	0	50	CFAA	
CCCn1ccc(=NC(=O)Nc2cc(Cl)ncc2C)[nH]1	2325786336	CUKJXKFYJJBDKM-UHFFFAOYSA-N	293.758	2.716	0	50	CFAA	
CCOC(=O)C1CCN([C@@H]2CCC[C@@H](C)C2)CC1	279878	VKDBEGHCCOXYLD-TZMCWYRMSA-N	253.386	2.840	0	50	CFAA	
CCN(CC)S(=O)(=O)c1ccc(C)c(C)c1C	310247	GVUBJMQFNSXDME-UHFFFAOYSA-N	255.383	2.642	0	50	CFAA	
Cc1cc(C)cc(NC(=S)NC(=O)C(C)C)c1	315749	YASJLMSPXMOEJN-UHFFFAOYSA-N	250.367	2.772	0	50	CFAA	
CCOC(=O)c1cc2c(C)n(CC)c(C)c2ccc1=O	432553	IICUATOSVFANFN-UHFFFAOYSA-N	273.332	2.815	0	50	CFAA	
Cn1nccc1-c1cccc(-c2cnc3cnccn23)c1	2356142835	JZTXUJCDFMPGIH-UHFFFAOYSA-N	275.315	2.797	0	50	CFAA	
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	3089782	WTVXOKSBXDTJEM-INIZCTEOSA-N	297.354	2.591	0	50	CFAA	biogenic,in-vitro
CC(C)OCCCn1c(=S)[nH]c2ccccc2c1=O	3336104	WBTQCSTUWNHFHY-UHFFFAOYSA-N	278.377	2.874	0	50	CFAA	
Cc1nc(SCC(=O)O)c2c(C)c(C)sc2n1	3887673	KYUSHTZAQSEDIQ-UHFFFAOYSA-N	268.363	2.793	0	50	CFAA	
CC(C)C(C)(C)CNC(=O)N[C@@H]1CCC[C@@H]1CCO	225472500	BNKUTTLAWWCTCK-CHWSQXEVSA-N	270.417	2.519	0	50	CFAA	
CCN(C[C@@H]1CCCO1)C(=O)c1ccc2ncsc2c1	53434940	AFLVEYYAVFKPOG-LBPRGKRZSA-N	290.388	2.937	0	50	CFAA	
O=C(Nc1nc(-c2ccccn2)cs1)c1ccncc1	9468324	DQPNEBYWCXISEW-UHFFFAOYSA-N	282.328	2.852	0	50	CFAA	
CCCC[S@](=O)C[C@H](O)COc1ccc(Cl)cc1	23114687	RAKXFUIHQRWVOI-KZULUSFZSA-N	290.812	2.629	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H](C)NC(=O)c1ccccc1	20399024	JJIHELOTKVVFEY-CYBMUJFWSA-N	282.343	2.752	0	50	CFAA	
C[C@H]([C@H]1Cc2ccccc2O1)N(C)C(=O)Nc1ccncc1	135154410	FKWGYVQNEUUREI-MLGOLLRUSA-N	297.358	2.938	0	50	CFAA	
CCCc1cc(CN(C)C2CCSCC2)n[nH]1	65460500	BOAUVDLVZBGWCN-UHFFFAOYSA-N	253.415	2.690	0	50	CFAA	
c1ccc(-c2noc(Cn3cnc4ccccc43)n2)nc1	20821163	SCKDKZSOEBHJRF-UHFFFAOYSA-N	277.287	2.530	0	50	CFAA	
c1ccc(CCN2CCC(Oc3cccnc3)CC2)nc1	20363605	XIGSNLPNYTZFFW-UHFFFAOYSA-N	283.375	2.563	0	50	CFAA	
CCOC(=O)[C@@H](C)[C@H](C)NC(=O)Nc1cccc(F)c1	170595836	AQGGDUWSKHUCLR-UWVGGRQHSA-N	282.315	2.535	0	50	CFAA	
Cc1cc2c(c(-c3ncccc3C)c1)O[C@H](CN)C2	67641483	QUSJDHZSYBSNAV-ZDUSSCGKSA-N	254.333	2.628	0	50	CFAA	
Cc1cccc(-c2ccc(O[C@H](C)C(N)=O)cc2)c1	32603520	OTZOFXAHGYKRSK-GFCCVEGCSA-N	255.317	2.915	0	50	CFAA	
O=C(CCc1ccccc1)NCCc1ccccc1	311711	HIUONFHURKCCKW-UHFFFAOYSA-N	253.345	2.978	0	50	CFAA	biogenic
O=C1[C@@H]2CCC[C@H]2N1CN1CCCc2cc(F)cc(F)c21	229317339	FLFMIQRLXYARHK-TZMCWYRMSA-N	292.329	2.686	0	50	CFAA	
CC[C@H](C)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1	230217218	TUSXVMKYEJGDTC-KKUMJFAQSA-N	268.445	2.606	0	50	CFAA	
Fc1ccc(Br)cc1[C@@H]1NCCc2nc[nH]c21	36047748	AHHBGBXRCZNNPO-NSHDSACASA-N	296.143	2.546	0	50	CFAA	
CC[C@@](OC(C)=O)(c1ccccc1)[C@H]1CCN(C)C1	71772246	JGSQNSNIRULOTK-JKSUJKDBSA-N	261.365	2.807	0	50	CFAA	
C[C@H](O)c1ccc(CNC(=O)N2CCC[C@H]2C2CC2)cc1	363476754	MMUYKIKMRGKQLR-LRDDRELGSA-N	288.391	2.824	0	50	CFAA	
O[C@H]1CCN(Cc2nc3cc(F)ccc3o2)C12CCCC2	335848130	TVWHJFQMNHZCOB-AWEZNQCLSA-N	290.338	2.846	0	50	CFAA	
CN(C(=O)N[C@@H]1CCOC2(CCCC2)C1)[C@@H]1CC1(C)C	336628717	WOTYSOUDFYCMOL-CHWSQXEVSA-N	280.412	2.918	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2N[C@@H](C)c1ccc(=O)[nH]n1	285527049	BKLZQNGFMDAIIF-MEDUHNTESA-N	299.374	2.507	0	50	CFAA	
CCCOc1cccc(-c2cnc3ncnn3c2)c1	426548775	LPWIMIDGJYZXOU-UHFFFAOYSA-N	254.293	2.580	0	50	CFAA	
CC(=O)OCC/C=C\CCCO[C@H]1CCCCO1	43761502	SWLFTOXGOOFNNK-PYLYLYNFSA-N	256.342	2.819	0	50	CFAA	
O=C(NCc1ccon1)N1CCC(Cc2ccccc2)CC1	426388251	ZHMAXEDXGMAGKB-UHFFFAOYSA-N	299.374	2.839	0	50	CFAA	
Cc1nn2c(O)nncc2c1-c1ccc(C)c2ncccc12	426424368	OTNJMJHBNUEQEI-UHFFFAOYSA-N	291.314	2.662	0	50	CFAA	
C[C@H](CNC(=O)c1cccs1)OC(=O)c1cccs1	230138589	BFBICKZCUVRDCP-SECBINFHSA-N	295.385	2.785	0	50	CFAA	
CCn1nc(-c2cc(F)cc3cccnc23)nc1N(C)C	426596474	JJTAAXRLSMBRNW-UHFFFAOYSA-N	285.326	2.718	0	50	CFAA	
Cc1occc1C(=O)N1CCC[C@@](CO)(CC2CC2)C1	91575524	PTKBHHFGOYKSBV-MRXNPFEDSA-N	277.364	2.603	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)NCC1CCCCC1	239174055	PEYOILALWXGWPM-BYNSBNAKSA-N	291.391	2.596	0	50	CFAA	
Cc1nnc(CC(=O)N[C@@H]2CCCc3sccc32)s1	613559744	DIYJGJXSCSROOP-SNVBAGLBSA-N	293.417	2.644	0	50	CFAA	
CCOCc1nc(-c2c(F)cccc2F)n(CC)n1	95525015	KTEUVQYXVNNSNE-UHFFFAOYSA-N	267.279	2.780	0	50	CFAA	
CCSCCNC(=O)c1cc2ccc(OC)cc2n1C	97642507	QOHZZWNZRMYHMD-UHFFFAOYSA-N	292.404	2.670	0	50	CFAA	
C[C@@](O)(CC(=O)N1CCCc2occc2C1)c1ccccc1	292991147	KHFYFCCZNWEHGQ-GOSISDBHSA-N	299.370	2.852	0	50	CFAA	
Cc1nnc(NC[C@@H]2CCN(C3CCCC3)C2)s1	825296667	GKIQXLZUAWFHPI-NSHDSACASA-N	266.414	2.523	0	50	CFAA	
COc1cc(Br)c2c(c1)C[C@@H](C(C)=O)CO2	675064365	YQMLHCXXOATECW-SECBINFHSA-N	285.137	2.598	0	50	CFAA	
CC[C@H](c1cnn(C)c1)n1ccnc1-c1cccc(C)n1	82092163	MSGMAJMSCDWCQO-OAHLLOKOSA-N	281.363	2.986	0	50	CFAA	
C1CC[C@H]2[C@H](C1)OCCN2CC1CCC2(CC1)OCCO2	190191366	KUKWPYSPMSHOFF-HOTGVXAUSA-N	295.423	2.563	0	50	CFAA	
C[C@]12CN([C@H](C(=O)O)c3cccnc3)C[C@H]1[C@@H]1CC[C@H]2C1	570226066	OGXCCAXUYBSFEJ-MAVRREBHSA-N	286.375	2.575	0	50	CFAA	
CC1(C)CC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1	665120836	HQMZMOKSJYPULR-OAHLLOKOSA-N	290.382	2.911	0	50	CFAA	
CC(C)(C)OC(=O)NCc1cc(C(=O)O)c2n1CCCC2	675050452	UZHGBBFYYDHCEV-UHFFFAOYSA-N	294.351	2.547	0	50	CFAA	
O=C(NCc1cc(=O)cc[nH]1)[C@@H]1CC[C@H]2CCCC[C@@H]2C1	585088224	PNNOMFVEXSIVKR-MGPQQGTHSA-N	288.391	2.598	0	50	CFAA	
O=C(NC[C@H]1CC1(F)F)c1ccc(F)cc1Cl	1857681527	MLWPKSBEWFADCV-ZCFIWIBFSA-N	263.646	2.864	0	50	CFAA	
Cc1nn(C)c(NC(=O)COC(C)C)c1-c1ccccc1	1506412471	DSAFEAFVDLENDV-UHFFFAOYSA-N	287.363	2.759	0	50	CFAA	
CN1CCC[C@H]1CCN[C@@H]1CCc2ccccc2C1	2498595	ZDYVYGLUBXDKJC-SJORKVTESA-N	258.409	2.618	0	50	CFAA	
CN(C[C@@H]1CC(=O)N(C(C)(C)C)C1)c1ncccc1Cl	1704302738	CLAXNRWGFWDBHT-NSHDSACASA-N	295.814	2.818	0	50	CFAA	
CCCc1cnc(C)nc1NCc1c(C)noc1C	1704345134	WCKOPOBOHRKMAS-UHFFFAOYSA-N	260.341	2.954	0	50	CFAA	
O=C(O)c1cc(F)c(Cl)cc1Br	140081045	QECPABOCRIPABX-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
COCC1(CNc2nc(C)ncc2Cl)CCC1	1772704317	LJPLBLRCSREOFN-UHFFFAOYSA-N	255.749	2.667	0	50	CFAA	
O=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1	12377733	IKYXHWTZDKHFSL-VAWYXSNFSA-N	295.338	2.856	0	50	CFAA	
CC(=O)c1cccc(NC(=S)N2C[C@H](C)O[C@H](C)C2)c1	16345564	KXVMYNWQRWTYKJ-PHIMTYICSA-N	292.404	2.695	0	50	CFAA	
CCC[C@H](C)c1c(O)nc(SC)n(CC)c1=O	16637417	DRSZJDFTPDZFQE-QMMMGPOBSA-N	256.371	2.594	0	50	CFAA	
Cc1ccc(C)c(NCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1	17975671	SIWXVUMUYRMVTC-ZIAGYGMSSA-N	286.375	2.848	0	50	CFAA	
CC(=O)NCCCc1nc(-c2cccc(Cl)c2C)no1	19114337	CTXWVHGJHCSAPZ-UHFFFAOYSA-N	293.754	2.767	0	50	CFAA	
CCOC(=O)c1cc(C(=O)OCC)c(C)cc1C	393123	RINMHOMWNMGFSR-UHFFFAOYSA-N	250.294	2.657	0	50	CFAA	
Cc1ccc(-c2ccc(=O)n(CN3CCCCC3)n2)cc1	6277694	RAMVPVHPGXLAGN-UHFFFAOYSA-N	283.375	2.662	0	50	CFAA	
CC1=C(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)CCO1	1857530865	CUYNFPXEZZJMBX-UHFFFAOYSA-N	291.738	2.527	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)O	2567668	RCZHBTHQISEPPP-NSHDSACASA-N	299.754	2.860	0	50	CFAA	in-vitro
C[C@H]1C[C@H](c2ccc(F)cc2)CN1CCCC(=O)O	132556938	CJXXMWDQHGXVHG-AAEUAGOBSA-N	265.328	2.868	0	50	CFAA	
CC[C@@H]1C[C@H](CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)CCO1	263457144	AZPZNBINHJZUQI-JKJDWNRSSA-N	295.423	2.909	0	50	CFAA	
CCOc1ccc(NC(=O)Nc2c(C)noc2CC)cn1	162152780	DDZXFUCNYGMSCE-UHFFFAOYSA-N	290.323	2.983	0	50	CFAA	
COC(C)(C)c1noc(-c2cnc3cc(O)ccc3c2)n1	1875276369	QRQIDVQETZDCCV-UHFFFAOYSA-N	285.303	2.872	0	50	CFAA	
C[C@@H](NCC(C)(C)O)c1ccc(Cl)nc1Cl	1775990932	IEKSHUDUCSYQDL-SSDOTTSWSA-N	263.168	2.810	0	50	CFAA	
CC(C)CNC(=O)c1cccc2cccc(C(=O)O)c12	12382280	QICYPKYBXJYQFU-UHFFFAOYSA-N	271.316	2.924	0	50	CFAA	
Clc1cc(N2CCC[C@@]23CCOC3)nc(C2CC2)n1	311677805	QJVGGKPBLPDFKK-AWEZNQCLSA-N	279.771	2.767	0	50	CFAA	
CC1CN(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C1	335967278	BOBHZIKWVANZMP-UHFFFAOYSA-N	256.309	2.560	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NCc2cccs2)cc1	1067819	WPBHSCHTXOMUBG-UHFFFAOYSA-N	297.401	2.625	0	50	CFAA	
COc1cccc(-c2cn(C(C)C)nc2C(=O)O)c1	906242912	HMRGUDADCRFHEM-UHFFFAOYSA-N	260.293	2.838	0	50	CFAA	
COc1cc(C(=O)Nc2ccccc2-c2cc[nH]n2)ccn1	1469564355	FYUMJUUXQWMUGJ-UHFFFAOYSA-N	294.314	2.733	0	50	CFAA	
COc1cccc(NC(=S)NC(=O)c2cccs2)c1	194594	VHUARKRTSSNKBD-UHFFFAOYSA-N	292.385	2.884	0	50	CFAA	
Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21	200958	PNKKVXYFCLJZKO-UHFFFAOYSA-N	279.343	2.546	0	50	CFAA	aggregator
Cc1ccc(OCC(=O)Nc2cccc(C)n2)cc1	222362	VQBWNOKYGMQIOQ-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1Cl	310593	IFRFRSPLRDHXQH-NSHDSACASA-N	294.782	2.844	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	438680	OPLGDXIYOJUPRU-NEPJUHHUSA-N	259.305	2.601	0	50	CFAA	
Cn1ccnc1SCC1(O)C2CC3CC(C2)CC1C3	1504953	MXCGPMIXNXSVLI-UHFFFAOYSA-N	278.421	2.699	0	50	CFAA	
Cc1cccnc1C[C@H](C)N=c1nc(C)c(C)c(C)[nH]1	2356169220	NGUPVYQIQVGMQF-NSHDSACASA-N	270.380	2.570	0	50	CFAA	
C[C@@H](O)CNCCCSc1ccc(Cl)cc1	4833094	KSNXJFLQEMEIPR-SNVBAGLBSA-N	259.802	2.793	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O	101895713	LGCPSAMVHXYIPG-RAIGVLPGSA-N	257.333	2.921	0	50	CFAA	
O[C@@H](CNC(=S)Nc1ccc(F)cc1)c1ccccc1	9187110	CQOFVOYTTOVJTE-AWEZNQCLSA-N	290.363	2.846	0	50	CFAA	
COCCC(=O)N(Cc1ccco1)[C@H](C)C(C)C	55226848	UUYZHXHSPXURIY-GFCCVEGCSA-N	253.342	2.689	0	50	CFAA	
C[C@H](CNC1CCSCC1)N(C)c1ccccc1	65369967	IUIUESPLTQQHJK-CYBMUJFWSA-N	264.438	2.997	0	50	CFAA	
ClC1=CC[C@H]2CN(CCN3CCCC3)C[C@@H]2C1	22064024	QLOKZGCVMSPXQI-STQMWFEESA-N	254.805	2.547	0	50	CFAA	
CC(C)c1cc(C(=O)Nc2cnc3n2CCCC3)no1	67691880	OLFIWDJAFZWZCS-UHFFFAOYSA-N	274.324	2.583	0	50	CFAA	
Cc1ocnc1-c1nc([C@H]2COc3ccccc3O2)no1	350832151	DGYMUUDPSYRMEL-LLVKDONJSA-N	285.259	2.546	0	50	CFAA	
C[C@@H](Cn1cccn1)n1cc(CCc2ccccc2)nn1	67739774	QXAIDMRYDXGRFJ-AWEZNQCLSA-N	281.363	2.521	0	50	CFAA	
Cc1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1F	32497887	NXEWGBHGMRBDNH-QWRGUYRKSA-N	285.384	2.801	0	50	CFAA	
Cc1ccc(CN2CCOC[C@H](C3CCC3)C2)nc1	336349154	ZCOQDDAVVCPOHB-OAHLLOKOSA-N	260.381	2.639	0	50	CFAA	
c1cn(CCc2cscn2)c(-c2ccc3nonc3c2)n1	71422255	QMWOBPCTKBCBIK-UHFFFAOYSA-N	297.343	2.786	0	50	CFAA	
CCc1nccc(CN(C)[C@@H](C)c2cccnc2)n1	215146077	DMEMXUGJSAKENZ-LBPRGKRZSA-N	256.353	2.627	0	50	CFAA	
CC[C@@H](NC(=O)[C@@H](CC(C)(C)C)NC)c1ccncc1	449133978	GIJSHYOYSVQQKN-ZIAGYGMSSA-N	277.412	2.673	0	50	CFAA	
NC(=O)/C(=C\c1cccnc1)c1ccc(Cl)cc1	71772431	AIXONKSQOODNQG-JYRVWZFOSA-N	258.708	2.761	0	50	CFAA	
O=C(CCc1nc(-c2cccnc2)no1)c1ccccc1	253420055	JZDZZONANFIYBV-UHFFFAOYSA-N	279.299	2.947	0	50	CFAA	
COc1cc(Cl)cc(C(=O)NCc2cncc(C)c2)c1	344146880	CLNZVJDRMKAOFV-UHFFFAOYSA-N	290.750	2.982	0	50	CFAA	
CS[C@@H](C)CCN(C)CCc1c(C)n[nH]c1C	216213599	HDADJGMQBMKRAW-JTQLQIEISA-N	255.431	2.642	0	50	CFAA	
Cc1cc(N2CCCN(C(=O)[C@H]3CC=CCC3)CC2)ccn1	82156149	YIWCRFUGFOUFKB-INIZCTEOSA-N	299.418	2.785	0	50	CFAA	
NC[C@@H]1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	178513024	CLGODWOQPBAXLU-INIZCTEOSA-N	294.398	2.703	0	50	CFAA	
Cc1ccc(-c2noc([C@H]3CCOC(C)(C)C3)n2)nn1	82148558	SEPUZYBDGLSCQZ-JTQLQIEISA-N	274.324	2.508	0	50	CFAA	
CCCn1cc(-c2nc(Cc3ccc(OC)cc3)no2)cn1	180777954	DNKAYXKKEFHQIF-UHFFFAOYSA-N	298.346	2.943	0	50	CFAA	
CCc1nc(CCc2c(C)n[nH]c2C)n(C(C)C)n1	95507258	UVHGCNMVAOVTEO-UHFFFAOYSA-N	261.373	2.547	0	50	CFAA	
Cc1cc(C)c2c(NCCCOC(C)C)ncnc2n1	95378448	CMRVMRBSZHQWMJ-UHFFFAOYSA-N	274.368	2.869	0	50	CFAA	
CCC[C@@H]1CN(c2nnc(C(C)C)s2)C[C@H]1C(=O)O	91746797	MMDIQJNGGIWBNU-NXEZZACHSA-N	283.397	2.599	0	50	CFAA	
O=C(NC[C@@H]1CCCCC1(F)F)c1ccc2nccn2c1	295542842	XSJHIYYXGUVMAZ-LBPRGKRZSA-N	293.317	2.890	0	50	CFAA	
O=C1C[C@H](c2ccccc2)CN1Cc1nccn1C1CC1	95530111	HIWMXNAEEQEPFE-AWEZNQCLSA-N	281.359	2.734	0	50	CFAA	
COc1ccccc1-c1noc(-c2ccc(F)cn2)n1	181603035	QHRBPEKLLPBXTE-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CC[C@@H](N)C[C@@H]3C)c(C)nc2c1	237619562	MESOFNFHJHBBLC-SWLSCSKDSA-N	297.402	2.803	0	50	CFAA	
C[C@H](c1ccc(-c2ccc(N(C)C)nn2)cc1)N(C)C	97657284	BGIXHGMKJAGIHA-GFCCVEGCSA-N	270.380	2.832	0	50	CFAA	
CCn1cc(CN(C)C[C@H]2CCOc3ccccc3C2)cn1	95507595	WGOJKEUJXFQTOL-HNNXBMFYSA-N	299.418	2.976	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](NC(=O)c2ccc(-n3ccnn3)cc2)C1	245617074	MADKYQGHACIUHV-NHAGDIPZSA-N	298.390	2.822	0	50	CFAA	
Cn1c(=O)cc(C(=O)NCc2cccs2)c2ccccc21	340014719	FQSATGBMZUBGTR-UHFFFAOYSA-N	298.367	2.530	0	50	CFAA	
COCCN(Cc1ccsc1)C[C@@H]1CCCCN1C	252496811	PSEPTTPLRUTHIH-HNNXBMFYSA-N	282.453	2.681	0	50	CFAA	
c1cc(-c2nc(CCN[C@@H]3CCCOC3)cs2)ccn1	534629988	UEMWOFXIYJPLCL-CYBMUJFWSA-N	289.404	2.516	0	50	CFAA	
CC(C)(O)Cn1nc(-c2ccco2)nc1[C@@H]1C[C@@H]2C=C[C@H]1C2	670458521	MJLRBXOHDKILPP-FRRDWIJNSA-N	299.374	2.989	0	50	CFAA	
O=C([C@H]1CCOC1)N1CCc2ccc3ccccc3c2C1	1875292219	ANWGNVBRNCXKTI-HNNXBMFYSA-N	281.355	2.761	0	50	CFAA	
Cc1cccc([C@@H](C(=O)NCCCn2cccc2)N(C)C)c1	952987127	JMZHKZHSBHJQMV-KRWDZBQOSA-N	299.418	2.606	0	50	CFAA	
C[C@H]1CN(CCOc2ccc(Cl)cc2C=O)C[C@@H](C)O1	16488869	YHFJCTBWHDEHGS-TXEJJXNPSA-N	297.782	2.641	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1NC(=O)N(C)[C@@]3(CCSC[C@H]13)O2	1776004744	WHUWSYRUCDSUEV-KYOSRNDESA-N	290.388	2.533	0	50	CFAA	
CON(C[C@H]1CCCc2ccccc21)C(=O)c1ccon1	1351003937	IMRZRSFEBYBSQH-CYBMUJFWSA-N	286.331	2.798	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCCC12CCNCC2	52507717	HIKNQHIQQLZTQF-UHFFFAOYSA-N	254.374	2.530	0	50	CFAA	in-vitro
Cc1nc(C)c(CNc2nc3ccccc3c(=O)[nH]2)s1	170604213	SJLMEYPPBGZQOA-UHFFFAOYSA-N	286.360	2.609	0	50	CFAA	
O=C(c1ccc(OC(F)F)cc1)N1Cc2cccnc2C1	549729831	RILJETBIMXLYFM-UHFFFAOYSA-N	290.269	2.839	0	50	CFAA	
O=C(CC1=CCCCC1)NCCc1ccc(C(=O)O)cc1	110534385	QYHPBLCUTPLCPW-UHFFFAOYSA-N	287.359	2.934	0	50	CFAA	
COc1ccccc1-n1nc(C(C)(C)C)cc1NC(N)=O	225404677	NULYWYQNXROLCO-UHFFFAOYSA-N	288.351	2.669	0	50	CFAA	
CCC[C@@H](C(=O)NCc1ccc2c(c1)CC(=O)N2)C(C)C	225526953	KRXVZRDYCUGSPF-CQSZACIVSA-N	288.391	2.870	0	50	CFAA	
c1cncc([C@@H]2CCN(Cc3nc4ccccc4[nH]3)C2)c1	579233140	YVDWJTYTVJTOSE-CQSZACIVSA-N	278.359	2.947	0	50	CFAA	
Cc1nc(C(=O)N2CCC[C@H]2C(=O)c2ccccc2)c(C)o1	585087527	FEYKYFXEXLZCJO-AWEZNQCLSA-N	298.342	2.779	0	50	CFAA	
COCc1cc(CNC2C[C@@H]3CC[C@H](C2)O3)ccc1F	1615054950	CZRNNPBAGSWQTJ-GOOCMWNKSA-N	279.355	2.772	0	50	CFAA	
COc1ccc(Cl)cc1CNC[C@@H]1CCCO1	5019514	WNIAHURKSJXAEO-LBPRGKRZSA-N	255.745	2.617	0	50	CFAA	
CCOC(=O)[C@]1(CCOC)CCCN(CC2CCCC2)C1	12703613	AIBXUOHFGCOFAN-KRWDZBQOSA-N	297.439	2.858	0	50	CFAA	
O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccccn1	13690894	AWNSZFCKXWERPJ-UHFFFAOYSA-N	283.306	2.675	0	50	CFAA	biogenic
O=C(Nc1c[nH]c2nccc-2c1)c1n[nH]c2c1CCCCC2	1651646132	ISRQDHSUVXJAMW-UHFFFAOYSA-N	295.346	2.759	0	50	CFAA	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1cc(Cl)ccc1O	18240518	CJLBXVJNOYPCJF-UWVGGRQHSA-N	279.723	2.725	0	50	CFAA	
COc1ccc(-c2noc(-c3c(C)n[nH]c3C)n2)cc1	19228828	UBWQDABQVXKKDP-UHFFFAOYSA-N	270.292	2.752	0	50	CFAA	
Clc1ccc(OCCCCN2CCOCC2)cc1	19607304	WUUMLRJDJXQWJB-UHFFFAOYSA-N	269.772	2.831	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1	206555557	RRJDFENBXIEAPD-UHFFFAOYSA-N	287.294	2.619	0	50	CFAA	
O=C(NC(=S)NC1CCCCC1)C1CCCCC1	587247	MJSITWUKYQFBLK-UHFFFAOYSA-N	268.426	2.890	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)Nc1nccs1	4502759	QEFYNQFOKKMMLP-VIFPVBQESA-N	278.333	2.558	0	50	CFAA	
Fc1ccc(NC(=S)NCc2ccco2)cc1	369771	IIDWLFBQUODKHV-UHFFFAOYSA-N	250.298	2.905	0	50	CFAA	
Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12	758699	NIOOKXAMJQVDGB-UHFFFAOYSA-N	299.355	2.618	0	50	CFAA	in-vivo
Cc1cc(Cl)ccc1OCC(=O)Nc1nncs1	476140	UKVVRCOEEQOYME-UHFFFAOYSA-N	283.740	2.517	0	50	CFAA	
COCCCNCCOCCOc1cccc(C(C)C)c1	2981148	OOLZJMGHOMGWPC-UHFFFAOYSA-N	295.423	2.832	0	50	CFAA	
Cc1cccc(Cl)c1NC(=O)OCCN(C)C	4775523	FRWXKINUOBHEMG-UHFFFAOYSA-N	256.733	2.759	0	50	CFAA	
CCCNC(=O)N1CCN(c2cc(Cl)ccc2C)CC1	4810941	KRBDGYGPNCSZCS-UHFFFAOYSA-N	295.814	2.890	0	50	CFAA	
CCCc1nnc2sc(CCc3ccccc3)nn12	6661547	LZZDTAVSWGYWHE-UHFFFAOYSA-N	272.377	2.924	0	50	CFAA	
CNCCCOc1cccc(-c2cccc(CC(=O)O)c2)c1	1857724412	CHYNUQCAVQVFOE-UHFFFAOYSA-N	299.370	2.969	0	50	CFAA	
O=C(c1ccc(Cl)c2ncccc12)N1CCC12COC2	615921114	KDRPMNVUDSGPSA-UHFFFAOYSA-N	288.734	2.503	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(Cl)cc1	2509849	ZZONJNNLTAGSHB-JTQLQIEISA-N	285.727	2.990	0	50	CFAA	in-vitro
C[C@@H]1CCO[C@H]1C(=O)N(Cc1ccccn1)C(C)(C)C	225575365	QKHAYYZMFDZRNL-TZMCWYRMSA-N	276.380	2.634	0	50	CFAA	
O=C(Cc1c[nH]c2cc(Cl)ccc12)NC[C@H]1CCOC1	340541643	VOKLDTLWVDHMCQ-SNVBAGLBSA-N	292.766	2.517	0	50	CFAA	
O=C(NC1(C(=O)O)CCC1)c1cccc(Cl)c1Cl	164871661	QHGOEKJVRHXOSZ-UHFFFAOYSA-N	288.130	2.731	0	50	CFAA	
CC(C)(CN)c1ccc(-c2cccc3c2CNC3=O)cc1	904901533	GFXLXJLBVOKWJM-UHFFFAOYSA-N	280.371	2.833	0	50	CFAA	
O=C(NC1Cc2ccccc2C1)c1ccccc1F	9483052	OJDGBKUNZRSOMS-UHFFFAOYSA-N	255.292	2.723	0	50	CFAA	
CON(C)C(=O)c1cc2c(C)c(Br)ccc2[nH]1	820500522	MFGTYWQBIFFUJA-UHFFFAOYSA-N	297.152	2.872	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)C(C)(C)C)cc1OC	450986	ZJAKJYGWOJXACK-SNVBAGLBSA-N	265.353	2.927	0	50	CFAA	
O=C(Cn1cccn1)Nc1ccc(Cl)c(Cl)c1	8714338	OJNBQDXTZKXOOH-UHFFFAOYSA-N	270.119	2.829	0	50	CFAA	
CCC1(O)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C1	168039565	YNCSOMJJFDAVSC-BFHYXJOUSA-N	265.397	2.576	0	50	CFAA	
CN(CC(C)(C)CO)C(=O)c1cc(F)cc(Cl)c1	296149134	KKLXBOGQXFAZQX-UHFFFAOYSA-N	273.735	2.570	0	50	CFAA	
C[C@H]1Cc2cc(CNC3CSCCSC3)ccc2O1	534650127	LSPHXFCJBBRNNJ-NSHDSACASA-N	295.473	2.948	0	50	CFAA	
CCCCOc1ccc(C(=O)N[C@@]2(C)CC[C@H](O)C2)cc1	2325893855	SJQJZIZMWSEHSN-YOEHRIQHSA-N	291.391	2.899	0	50	CFAA	
CC1=NN(C(=O)Cc2ccccc2)[C@](O)(c2ccccc2)C1	55013	FSVQQIUGEQJKGY-GOSISDBHSA-N	294.354	2.683	0	50	CFAA	
CC[C@@H](C)[C@@H](Nc1ncnc2ccccc12)C(=O)O	132673	BRVOHIWIBWLVIE-BXKDBHETSA-N	259.309	2.541	0	50	CFAA	
COc1cccc([C@@H](O)c2nc3ccccc3n2C)c1OC	266676	CXDMETCDGABSDK-OAHLLOKOSA-N	298.342	2.672	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	438678	OPLGDXIYOJUPRU-VXGBXAGGSA-N	259.305	2.601	0	50	CFAA	
CCCN1CCn2c3c(c4cc(OC)ccc42)CCN=C31	489153	PZCCWLITYSUDQY-UHFFFAOYSA-N	283.375	2.678	0	50	CFAA	biogenic
Cc1cc(NC(=O)CNc2ccc(Cl)cc2)no1	408075	WCNZMIWMGXASSX-UHFFFAOYSA-N	265.700	2.687	0	50	CFAA	
O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCO1	1000814	HTCLORYTUKXRNA-JTQLQIEISA-N	288.116	2.706	0	50	CFAA	
Cc1ccc(CC(=O)NOCc2ccc(Cl)cn2)cc1	120209448	AERKPNSEFVTJTN-UHFFFAOYSA-N	290.750	2.834	0	50	CFAA	
CC(=O)c1ccc(OCCN2CCC[C@H](C)C2)cc1	4842827	PJQLVHHZYRUUSX-ZDUSSCGKSA-N	261.365	3.000	0	50	CFAA	
Cc1ncccc1C(=O)N(C)[C@H](C)c1cccnc1	108163765	YCWUWEQJCSTHEG-GFCCVEGCSA-N	255.321	2.618	0	50	CFAA	
C=CC(=O)N1CCc2ccc(C(F)(F)F)cc2C1	863971025	BNLMGKSPWUYXOS-UHFFFAOYSA-N	255.239	2.776	0	50	CFAA	
Cc1ccc(CNC(=O)CCc2ccc3c(c2)OCO3)cc1	10748801	HVQFMUNPJKLSKU-UHFFFAOYSA-N	297.354	2.973	0	50	CFAA	
COc1c(Br)cc2c(cc(C)n2C)c1O	22147068	NQMDWWPRKWICEH-UHFFFAOYSA-N	270.126	2.963	0	50	CFAA	
Cc1nn(CCC(C)C)c2nc(-c3cnc(C)n3C)[nH]c12	101742987	AVRLZNCEFULIPD-UHFFFAOYSA-N	286.383	2.823	0	50	CFAA	
CC1=C[C@H](C)[C@@H](COC(=O)CN2CCCC2)[C@H](C)C1	101512645	DUHAEGVEICDSOU-RRFJBIMHSA-N	265.397	2.864	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)ccn1	67967334	BDOJJYBURXWEGS-AWEZNQCLSA-N	298.390	2.777	0	50	CFAA	
CC1(C)CC(=O)c2nc(NC(=O)C3CCCC3)ncc2C1	22107564	MHTYMTLVYAUBTP-UHFFFAOYSA-N	287.363	2.760	0	50	CFAA	
CCc1nccn1CCc1nc(CCc2ccccc2)n[nH]1	65535235	UMTHKBJCNOGZDU-UHFFFAOYSA-N	295.390	2.592	0	50	CFAA	
Clc1ccc(-c2n[nH]c(-c3cnccn3)n2)cc1	26507872	CTVDDXOOCKAWLY-UHFFFAOYSA-N	257.684	2.582	0	50	CFAA	
C[C@@H]1CCCN1C(=O)c1cn(C)c2ccc(F)cc12	335291127	LQJVNJUXHCYUBY-SNVBAGLBSA-N	260.312	2.942	0	50	CFAA	
Cc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1	210500	YDVDIQAYFJPJFF-UHFFFAOYSA-N	270.332	2.929	0	50	CFAA	
Cc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1	355994	VIDFDVRAHGVDSJ-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
CCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O	488647	DNUPRYKWMXGQDR-QMTHXVAHSA-N	297.358	2.828	0	50	CFAA	biogenic
CCc1ccccc1NC(=S)NCCCn1ccnc1	2781977	NYLNIIHCVYFJKD-UHFFFAOYSA-N	288.420	2.822	0	50	CFAA	
O=C(CSc1ccncc1)NCc1nc2ccccc2o1	219532235	UWUZMROGMGAJPU-UHFFFAOYSA-N	299.355	2.631	0	50	CFAA	
CCCOc1ccc([C@H]2CC(=O)Nc3[nH]nc(C)c32)cc1	35537771	GBLUKYKSCRKIIG-CYBMUJFWSA-N	285.347	2.981	0	50	CFAA	
CCCCS[C@H](C)C(=O)N[C@H]1CCC[C@]1(C)CO	252670830	LTSHNVKBVSAWKO-MBNYWOFBSA-N	273.442	2.576	0	50	CFAA	
CC(C)c1nc(CN2CCC[C@H](c3nccn3C)C2)co1	215502977	PAFXKMALTSBQES-ZDUSSCGKSA-N	288.395	2.911	0	50	CFAA	
Cc1cccc2nc(CN3CC[C@@H](CC4CC4)C3)cc(=O)n12	339679036	RGGIOHHDWVAKIY-HNNXBMFYSA-N	297.402	2.625	0	50	CFAA	
CCCNC(=O)c1cccc(Oc2nccc(C)n2)c1	72441443	JQEOPYSWHJEFIR-UHFFFAOYSA-N	271.320	2.717	0	50	CFAA	
CSC1(C(=O)N2CC[C@@H]2c2ccccc2F)CC1	364535821	JLYVNONNHICBLJ-GFCCVEGCSA-N	265.353	2.995	0	50	CFAA	
CCCn1ccnc1CN(C)[C@H](C)c1ccncc1	214983870	VAXOFLKUDZRDRZ-CYBMUJFWSA-N	258.369	2.881	0	50	CFAA	
C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)c2ccco2)C1	229405606	WIKKCNHOYZSCNF-DZGCQCFKSA-N	284.359	2.845	0	50	CFAA	
O=C(NCCCc1ccccn1)[C@@H]1Cc2ccccc2S1	426382825	WHXLBAILJSFYHQ-INIZCTEOSA-N	298.411	2.847	0	50	CFAA	
CC(C)[C@H](O)CN[C@@H](C)c1ccc(-n2cccn2)cc1	268929930	QRPIGJCVQJWPON-XJKSGUPXSA-N	273.380	2.540	0	50	CFAA	
Cc1cccc([C@@H](C(=O)NCc2ccoc2)N(C)C)c1	95370671	INXJIQXYMUYKMK-HNNXBMFYSA-N	272.348	2.507	0	50	CFAA	
CC[C@H](Nc1nc(C)nc2onc(C)c12)c1cnn(C)c1	95353437	HTAHYBANWOIOSX-NSHDSACASA-N	286.339	2.531	0	50	CFAA	
c1ccc(C[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)cc1	239433580	YBHLPFYTGOCVOD-WHWCGYEVSA-N	250.341	2.754	0	50	CFAA	
Cn1cncc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1	335185191	APTYJYCASFOMOH-CQSZACIVSA-N	283.375	2.686	0	50	CFAA	
CC(C)Cn1cc(C(=O)O)c2c3ccccc3n(C)c2c1=O	98213442	ZXJUEGZMIDCWPH-UHFFFAOYSA-N	298.342	2.847	0	50	CFAA	
Cc1nc(CN(C)Cc2cc(C3CC3)on2)cs1	244723720	MFZSECLMRNESJB-UHFFFAOYSA-N	263.366	2.949	0	50	CFAA	
O=C(O)c1ccc2cncc(Br)c2c1	261508832	XLWCQTRYIQADHL-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CCN(C)C1(CNc2nc(C)cnc2C)CCCC1	823067748	BZCVPWPJCFXLKI-UHFFFAOYSA-N	262.401	2.770	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2nn(C)c(C)c2Cl)cn1	670447682	PYJWLNDLWGSNIA-VIFPVBQESA-N	292.770	2.576	0	50	CFAA	
O=C(CCc1cccc2cnccc12)Nc1cn[nH]c1	1875357209	XDMZSJFGCYLSRW-UHFFFAOYSA-N	266.304	2.529	0	50	CFAA	
O=C1COCc2c(cccc2-c2cccc3ncoc23)N1	1875325371	WTDDYMYJVQYXML-UHFFFAOYSA-N	280.283	2.964	0	50	CFAA	
CC[C@@H](CCO)CN[C@@H]1CCCN(C)c2ccccc21	1775991464	MFPRQJIRZVJEOZ-GOEBONIOSA-N	276.424	2.956	0	50	CFAA	
CCN(C)c1ccnc(NCc2cccc(CN(C)C)c2)n1	1156044422	NZCIGXJSJYXHHV-UHFFFAOYSA-N	299.422	2.606	0	50	CFAA	
c1cc(CN[C@H]2CCOC3(CCOCC3)C2)cs1	82145944	CEGRJLOOEYCSIS-ZDUSSCGKSA-N	267.394	2.566	0	50	CFAA	
COC(=O)c1ccc(Br)c2cc[nH]c12	89204648	JTBLJEGYYYHKGQ-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
CCCc1cc(NC(=O)[C@H]2CCCO[C@H]2CC)n(C)n1	277632974	LCMYPNOKKFZQAD-STQMWFEESA-N	279.384	2.516	0	50	CFAA	
OCc1ccc(CN2CC3(CCOCC3)c3ccccc32)o1	191618164	QQCUGJJMLVUFAZ-UHFFFAOYSA-N	299.370	2.840	0	50	CFAA	
C[C@@H](Nc1ccccc1CN1CCNC1=O)C1CCC1	192703761	ZKVYIFDAKMTXGA-GFCCVEGCSA-N	273.380	2.812	0	50	CFAA	
CSC1(CNC(=O)Nc2ccn(CCC(C)C)n2)CC1	193924340	YSRUPFWVEHVYKU-UHFFFAOYSA-N	296.440	2.946	0	50	CFAA	
Cc1ccnc(NC(=O)[C@H](C)Cc2cccc(F)c2)n1	194661609	AUCCAGQBOQOHDY-SNVBAGLBSA-N	273.311	2.741	0	50	CFAA	
C/C(=C\C(=O)N1CCC(CN)CC1)c1ccc(F)cc1F	584908132	TUZCHDDBPKXVDP-DHZHZOJOSA-N	294.345	2.565	0	50	CFAA	
COc1ccccc1[C@@H]1CCN(Cc2ncccc2O)C1	585084344	GIPYSJNMKUZIKN-CYBMUJFWSA-N	284.359	2.785	0	50	CFAA	
CC1(C)NC(=O)N(CCSc2ccc(Cl)cc2)C1=O	614119	HWZSJSZTQWQIBX-UHFFFAOYSA-N	298.795	2.763	0	50	CFAA	
O=C(COc1ccc(F)cc1)NCc1ccc(F)cc1	5466571	MQRZLPFJTUUDHG-UHFFFAOYSA-N	277.270	2.660	0	50	CFAA	
CCCOc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1	16580704	FCYJZKPELONFNT-DOMZBBRYSA-N	277.364	2.773	0	50	CFAA	
COc1ccccc1NS(=O)(=O)c1cc(F)ccc1F	6706562	LCKIKFWXSJHXCN-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CC[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2	6118934	LIDAHOINHQOQLU-GFCCVEGCSA-N	261.321	2.820	0	50	CFAA	
Cc1ccc(NC(=S)NCCN2CCCCC2)cc1	2872741	LMCJUKCCUALYHU-UHFFFAOYSA-N	277.437	2.767	0	50	CFAA	
c1ccc(-c2nccn2[C@@H]2CCOC2)c(Cn2cccn2)c1	1857710577	FFDKGSMFIPNSRA-OAHLLOKOSA-N	294.358	2.756	0	50	CFAA	
CCCC[C@@H]1CN(Cc2cnc(C)cn2)C[C@H](C2CC2)O1	1875242785	BLRLTTBKPANVPO-IAGOWNOFSA-N	289.423	2.955	0	50	CFAA	
Cc1noc(NC(=O)CCn2cnc3ccccc32)c1C	1875248420	PEVRUQPXKVPARG-UHFFFAOYSA-N	284.319	2.670	0	50	CFAA	
O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1	241160	WVDRSXGPQWNUBN-UHFFFAOYSA-N	258.229	2.875	0	50	CFAA	biogenic,in-vitro
Cc1ccc(C(=O)N[C@@H](C(=O)O)c2ccc(C)c(C)c2)o1	262923042	JMMADYBHKCFVKO-CQSZACIVSA-N	287.315	2.761	0	50	CFAA	
C[C@@H](O)c1ccc(-c2ccc3c(c2)CC[C@@H](N)C(=O)N3)cc1	906186230	WRBFNCVHSFLKQT-BDJLRTHQSA-N	296.370	2.619	0	50	CFAA	
CC[C@@H](C)Oc1cccc(NC(=O)c2ccnc(O)c2)n1	830644225	XBAOTNFKOIHSMY-SNVBAGLBSA-N	287.319	2.612	0	50	CFAA	
Cc1ncsc1CNC(=O)c1ccc(C(C)C)nc1O	931999431	RHCCIYNVBXJPAD-UHFFFAOYSA-N	291.376	2.606	0	50	CFAA	
Cc1cc(C)n(Cc2nc(Cc3ccccc3)no2)n1	109491751	RDYYCJUZEBVFKQ-UHFFFAOYSA-N	268.320	2.522	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1F	6730940	CDZFKNJMKWAVHX-NWDGAFQWSA-N	277.295	2.740	0	50	CFAA	
O=C(c1ccc(Cl)s1)N1CCC[C@]2(CCNC2)C1	289090099	BMHRSULLMHDCCJ-CYBMUJFWSA-N	284.812	2.617	0	50	CFAA	
CSCCCN1CCN(c2ccc(Cl)cn2)CC1	72480828	XOBGBAVILBZISL-UHFFFAOYSA-N	285.844	2.610	0	50	CFAA	
COCC1(CNC(=O)c2ccc(F)c(Cl)c2)CC1	534646453	SPUJDXSLIXSMPD-UHFFFAOYSA-N	271.719	2.636	0	50	CFAA	
NCCn1cc(-c2cccc(C(F)F)c2F)cn1	701156452	YOFUVQCHQDYIOK-UHFFFAOYSA-N	255.243	2.586	0	50	CFAA	
CS(=O)(=O)c1ccc(CN2CCC3(CCCC3)C2)cc1	670462539	LLFYSNHNOMRARS-UHFFFAOYSA-N	293.432	2.856	0	50	CFAA	
CNC[C@@H](C)C(O)(c1ccccc1)c1ccccc1	4827692	XCQVPSPPDUSQOL-CQSZACIVSA-N	255.361	2.778	0	50	CFAA	
Cc1cnc(Nc2cccc([C@@H](C)O)c2)nc1N(C)C	2100548355	YRLNTOYICBYXTM-LLVKDONJSA-N	272.352	2.648	0	50	CFAA	
Cn1nc(-c2cc(OC(F)(F)F)ccc2O)nc1C1CC1	2100555606	YUYBBTAGIZMMIP-UHFFFAOYSA-N	299.252	2.964	0	50	CFAA	
CC1(C)CCc2nc(C(=O)N3CC[C@H]3CF)ccc2C1	2325808266	LMINMEPUFXKQLS-LBPRGKRZSA-N	276.355	2.781	0	50	CFAA	
c1ccc(OC[C@H]2CCCN2c2ccnc3nccn23)cc1	143821632	BJCCNVVGLBRGAB-CQSZACIVSA-N	294.358	2.777	0	50	CFAA	
CCCN(CCC)C(=O)c1cc(OC)cc(OC)c1	29930	GYQKJIWDLXCZMV-UHFFFAOYSA-N	265.353	2.966	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1	318430	GLPQYGNMDDBBGK-UHFFFAOYSA-N	287.290	2.794	0	50	CFAA	
CN1C(=O)c2ccccc2N[C@H](c2ccccc2)N1C	1857795676	MMWCOGAIFQSNFC-HNNXBMFYSA-N	267.332	2.730	0	50	CFAA	
c1ccc(CCNC[C@@H]2COc3ccccc3O2)cc1	1829356	ABKYIYWFQDFIGU-OAHLLOKOSA-N	269.344	2.659	0	50	CFAA	
O[C@@]1(c2ccc3ccccc3n2)COc2ccccc2O1	4006172	CMQFGLMCELVMJH-KRWDZBQOSA-N	279.295	2.851	0	50	CFAA	
CN(C(=O)c1ccccc1)[C@H](C(=O)O)c1ccccc1	4240658	MMGMEKGNIMSRIB-AWEZNQCLSA-N	269.300	2.585	0	50	CFAA	
CC(C)Oc1cccc(C(=O)NCc2ccncc2)c1	4750006	BPFWXRQYEXBQOR-UHFFFAOYSA-N	270.332	2.799	0	50	CFAA	
CC1(C)C[C@@H](C(=O)Nc2cnc(CC3CC3)nc2)CCO1	1361382648	DZFUGAGCNXXSPN-LBPRGKRZSA-N	289.379	2.573	0	50	CFAA	
O=C(Nc1ccc(F)cc1)c1cccc(-n2cnnc2)c1	6709491	ZODCGEUNVWDOEZ-UHFFFAOYSA-N	282.278	2.659	0	50	CFAA	
CC(C)(CC(=O)O)CC(=O)N[C@H]1CCc2ccccc2C1	8816159	PLDKVEOYJQVFHA-AWEZNQCLSA-N	289.375	2.551	0	50	CFAA	
CN(Cc1cccc(-c2nnn[nH]2)c1)C[C@@H]1C[C@@H]2C=C[C@H]1C2	20877464	KXKJUFSGQAJEKX-INWMFGNUSA-N	295.390	2.511	0	50	CFAA	
Cc1ccc(CN2CC[C@@]3(CCc4ccccc4O3)C2)nn1	414455259	PCEDPBTWHUXFNF-SFHVURJKSA-N	295.386	2.755	0	50	CFAA	
CN(Cc1ccc(-c2ccccc2)o1)C1CC(N)C1	414779534	RPHGIPXNVSVZBY-UHFFFAOYSA-N	256.349	2.868	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)Cc2ccccn2)cc1F	67642979	GWASYUUAYXOXDV-LLVKDONJSA-N	288.322	2.649	0	50	CFAA	
COCc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	26547292	QKGJPLHJBDYMLJ-UHFFFAOYSA-N	291.372	2.942	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(F)cc1	249690735	KQYKDJGMALWGDI-JKSUJKDBSA-N	290.382	2.915	0	50	CFAA	
Cc1cc2cc(C(=O)N(C)CCn3cccn3)ccc2o1	65469143	CLJZWBWHBUEXIB-UHFFFAOYSA-N	283.331	2.710	0	50	CFAA	
CCC1CCC(C(=O)NCc2nc(C3CC3)n[nH]2)CC1	65504547	XGYUMVOYCVFJJA-UHFFFAOYSA-N	276.384	2.515	0	50	CFAA	
CC[C@H](C)N1CCC(c2nnc3ccccn23)CC1	170594069	GGGOIIJARHVGIB-LBPRGKRZSA-N	258.369	2.707	0	50	CFAA	
C[C@H](NC(=O)Cc1cccs1)c1ccc(O)cc1	1446002	TZQDCZSNVMSDNE-JTQLQIEISA-N	261.346	2.874	0	50	CFAA	
CC[C@H](Cn1ccnc1)n1cnc2c(C)cc(C)cc2c1=O	32565215	PAGIUKUVWVBYAQ-CQSZACIVSA-N	296.374	2.861	0	50	CFAA	
CC(C)n1cc(CN(C)C(=O)c2cc(Cl)c[nH]2)cn1	215177651	DGWFKOCCSSTRRV-UHFFFAOYSA-N	280.759	2.718	0	50	CFAA	
CC(C)N(CC(=N)O)Cc1ccnc(Br)c1	328589710	PZPVVHNFPODWMM-UHFFFAOYSA-N	286.173	2.590	0	50	CFAA	
C1=CC[C@H](CN2CCN(c3cccnc3)CC2)CC1	77358193	INTQYLJARLLPAX-HNNXBMFYSA-N	257.381	2.560	0	50	CFAA	
COc1ncccc1C(=O)N1CC[C@@H](c2ccccc2)C1	121604136	VMNAMYVVLLZHAC-CQSZACIVSA-N	282.343	2.720	0	50	CFAA	
CC(=O)c1ccc(-c2cccc(C(=O)N(C)C)n2)cc1	215018464	SIPWFJMTMLZQIF-UHFFFAOYSA-N	268.316	2.653	0	50	CFAA	
Cc1cccc(NC(=O)N2CC[C@H](CN3CCCC3)C2)c1	153234956	IACFYRFPDASJMH-OAHLLOKOSA-N	287.407	2.945	0	50	CFAA	
Cc1ccc(NC[C@H]2CCCN(c3ccccn3)C2)nn1	32533085	SNIIFTHDXFTNHK-CQSZACIVSA-N	283.379	2.509	0	50	CFAA	
CCc1nnc(CNc2ccccc2-n2ccc(C)n2)o1	124488345	PDNBXRLDXUAJJC-UHFFFAOYSA-N	283.335	2.738	0	50	CFAA	
CS[C@@H](C)CCN(Cc1nccn1C)C1CC1	215761210	QSXFARHKAQWPKU-NSHDSACASA-N	253.415	2.526	0	50	CFAA	
Cc1cc(=NC(=O)N[C@H]2c3ccccc3CC[C@@H]2C)[nH]n1C	331799270	RZNKMDCMJAZSQB-MEDUHNTESA-N	298.390	2.596	0	50	CFAA	
CCOC(=O)c1noc(-c2cccc(C(F)(F)F)c2)n1	43179022	AWNFFBSXOQQJMT-UHFFFAOYSA-N	286.209	2.932	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@H](OCc3cccnc3)C2)n1	77456784	YYVWXWMOPCPNHJ-INIZCTEOSA-N	298.390	2.674	0	50	CFAA	
CCC[C@@H](Nc1ncccn1)[C@@H](O)c1ccccc1	280572652	VOZZGAOYXPHWAY-KGLIPLIRSA-N	257.337	2.791	0	50	CFAA	
COc1cccc(F)c1-c1ccc2nc(C)nn2c1	426497152	HMQURTVUUICHNT-UHFFFAOYSA-N	257.268	2.852	0	50	CFAA	
O[C@]12CCCC[C@H]1CN(CCOc1ccc(F)cc1)CC2	220380987	JLBIUZBLHHQJOL-YOEHRIQHSA-N	293.382	2.832	0	50	CFAA	
CCc1nc(-c2ccc([C@@H](C)N(C)C)cc2)nn1C	426440268	KDZSEZNILOEWRY-LLVKDONJSA-N	258.369	2.667	0	50	CFAA	
O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(F)(F)CC1	97743261	SXDICGQPSRGVPM-UHFFFAOYSA-N	291.301	2.948	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(Cc2cnc(C)cn2)C1	91680282	GVORNCPDSWRATA-KRWDZBQOSA-N	289.423	2.716	0	50	CFAA	
COc1cccc(OCCc2cccc(F)c2C(N)=O)c1	92078694	JQNVYXCRKDABTB-UHFFFAOYSA-N	289.306	2.555	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@H]2CCOC2)[C@H]1c1ccccc1	246274593	BPAMPFOJNRFGGF-AEGPPILISA-N	291.416	2.728	0	50	CFAA	
CN(CC[C@@H](O)c1ccccc1)Cc1noc(C2CC2)n1	252509867	YXEDCHJOQPZJJU-CQSZACIVSA-N	287.363	2.503	0	50	CFAA	
Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1	296496071	NGBOADJRYGAWNY-UHFFFAOYSA-N	268.320	2.688	0	50	CFAA	
CN(Cc1cccc(O)c1)C(=O)c1nc2cnccc2s1	622435468	MFZYVUJTEXAARS-UHFFFAOYSA-N	299.355	2.669	0	50	CFAA	
CC(C)n1ccc(C(=O)Nc2cccc(-n3cccn3)c2)n1	353509031	YGUFRKBGUAFACY-UHFFFAOYSA-N	295.346	2.902	0	50	CFAA	
Cc1cccc(C2(CN[C@@H](C)C(N)=O)CCCCC2)c1	183036624	ZFJCBVBREVELBL-AWEZNQCLSA-N	274.408	2.660	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](CCC2CC2)[C@@H]1C(=O)O	261361159	VCRAFQVQBLKLQG-VXGBXAGGSA-N	283.368	2.887	0	50	CFAA	
c1ccc2c(c1)SC[C@@H]2c1nnc([C@@H]2CCOC2)o1	299743691	OUFCBSAWUBXRDK-KOLCDFICSA-N	274.345	2.811	0	50	CFAA	
CCc1ccc(C(=O)NCC2(COC)CCC2)s1	584903611	YDLYAHJELIYKCL-UHFFFAOYSA-N	267.394	2.857	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1CN(C)c1ncnc2[nH]ccc12	670473419	AKUJAJADIZLGCG-UHFFFAOYSA-N	298.394	2.989	0	50	CFAA	
CC/C=C/CCNc1cn(C)nc1-c1cnn(C)c1	585137311	RWBBKGYCRTUBPQ-AATRIKPKSA-N	259.357	2.589	0	50	CFAA	
C[C@@H](NCc1ccc(-c2cccnc2)cc1)c1nncn1C	952972947	MNNQELYEQLESCL-CYBMUJFWSA-N	293.374	2.728	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1ccc(C(F)(F)F)cc1	1565526614	JVIFEZPPTZHEHD-QJPTWQEYSA-N	285.265	2.613	0	50	CFAA	
CONC(=O)NCc1cc(-c2ccc(OC)cc2)cs1	163981965	ACKFYPHJZQCMNL-UHFFFAOYSA-N	292.360	2.784	0	50	CFAA	
CCCOc1cccc(-c2cn(CCn3cccn3)nn2)c1	630590337	ZTHJQMOXSZDJKL-UHFFFAOYSA-N	297.362	2.631	0	50	CFAA	
C[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169746871	GIGVICQLYWGMGW-UHFFFAOYSA-N	274.439	2.787	0	50	CFAA	in-vitro
Cc1nc(C2CCCC2)sc1C(=O)N1CCN[C@H](C)C1	188366259	MNVVDOGSELCODT-SNVBAGLBSA-N	293.436	2.543	0	50	CFAA	
CC(C)(CCN1CC[C@H](c2cccnc2)C1)CC(=O)O	652391320	SBSOVJCHFLAUSE-AWEZNQCLSA-N	276.380	2.762	0	50	CFAA	
CCCC[C@H](CC)C(=O)NCCCn1ccnc1	16989191	NPSRAWALWBFKEK-ZDUSSCGKSA-N	251.374	2.606	0	50	CFAA	
Cc1nsc(C(=O)Nc2ccc(Cl)cc2)c1N	1875274743	XMIJOHHKYDKPDK-UHFFFAOYSA-N	267.741	2.939	0	50	CFAA	
CC[C@H]1COCCN1C(=O)C(C)(C)Nc1ccc(C)cc1	1506418384	XGEXDNZCSHRWDE-HNNXBMFYSA-N	290.407	2.823	0	50	CFAA	
Cc1nc(N2CCCC2)nc(NC[C@@H]2CCCCO2)c1C	1529182240	YTFXGSNBNHCUES-AWEZNQCLSA-N	290.411	2.675	0	50	CFAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3ccccn3)C[C@H]2C1	1529185884	RWURUYTWZZYNCG-MDBPOYHNSA-N	273.424	2.632	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1Cc1cccc2cccnc12	225220065	KJJQPHAQWNARPC-QWHCGFSZSA-N	256.349	2.844	0	50	CFAA	
CC1=CC2(CCN(C(=O)c3cncc(F)c3)CC2)OCC1	1704331326	REDVITVUXLKLPW-UHFFFAOYSA-N	290.338	2.562	0	50	CFAA	
CC1(C)CN(C(=O)Nc2ccc(F)cn2)CCS1	122651102	GUOLPXKSMCQGCR-UHFFFAOYSA-N	269.345	2.580	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ccccc2)CC1	10011912	ALIYGTDWTPWSDQ-UHFFFAOYSA-N	262.353	2.744	0	50	CFAA	in-vitro
Cc1ccsc1CCNC(=O)[C@@]1(C)CCCCO1	457702615	WAFYMWDCPZIHOB-CQSZACIVSA-N	267.394	2.674	0	50	CFAA	
CC(C)Cc1ccc([C@H](C)C(=O)OC[C@@H](C)O)cc1	792076124	VUCGZWWOXKSFFZ-OLZOCXBDSA-N	264.365	2.913	0	50	CFAA	
O[C@H]1/C(=C/c2cc3ccccc3o2)N2CCC1CC2	15017089	OEZRTOHMPGWJNS-SCOADAFUSA-N	255.317	2.860	0	50	CFAA	
Cc1cc(Cl)ccc1NC(=S)N1CCC(O)CC1	472301	GOBTWKDHNBPIFZ-UHFFFAOYSA-N	284.812	2.802	0	50	CFAA	
O=C(Oc1ccccc1F)[C@H]1COc2ccccc2O1	4811139	LZRRBCBUGJOULQ-CQSZACIVSA-N	274.247	2.571	0	50	CFAA	
O=S(=O)(c1cccs1)N1CCCc2ccccc21	2457193	VOZPNPFLXSUMIB-UHFFFAOYSA-N	279.386	2.890	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc2c[nH]nc2n1	1857671850	TTXMDCFDJHXYBN-LOWVWBTDSA-N	284.363	2.514	0	50	CFAA	
Cc1noc([C@H]2CCN(Cc3ccccc3OC3CC3)C2)n1	333680205	LCCVJCPKDRVLBQ-AWEZNQCLSA-N	299.374	2.909	0	50	CFAA	
Cc1nc(-c2cccc(CC(=O)O)c2)c2[nH]ccc2n1	1875247669	NXJANLNUKGCASN-UHFFFAOYSA-N	267.288	2.560	0	50	CFAA	
Cc1cc(C(=O)O)n(-c2ccc(Br)cc2)n1	732358	GULFOYKSNILMQY-UHFFFAOYSA-N	281.109	2.641	0	50	CFAA	in-vitro
CN(C)CCCNc1ncnc2sc3c(c12)CCCC3	1749522	FJNUFFOINRUNQI-UHFFFAOYSA-N	290.436	2.934	0	50	CFAA	
c1ccc2c(c1)CC[C@H](CNc1nc[nH]c3ncnc1-3)C2	581142946	RJRIZMBMFUFVHN-NSHDSACASA-N	279.347	2.522	0	50	CFAA	
CN1CCCN(C(=O)c2csc3ccccc23)CC1	6742172	LEQPAVYKNWVNTM-UHFFFAOYSA-N	274.389	2.679	0	50	CFAA	
O=C(c1cnn(C2CCC2)c1)N1CCCC[C@@H]1c1ncc[nH]1	931222943	BJYCQVGOMQWMOL-CQSZACIVSA-N	299.378	2.699	0	50	CFAA	
CC1(C)Cc2n[nH]cc2CN(C(=O)N[C@H]2CC=CCC2)C1	952890931	NWBXVBGYZKARHG-ZDUSSCGKSA-N	288.395	2.612	0	50	CFAA	
C=CS(=O)(=O)CCC(=O)Nc1ccc2sccc2c1	952882404	VOXYCCHELYPPHB-UHFFFAOYSA-N	295.385	2.788	0	50	CFAA	
N=c1[nH]cncc1-c1noc([C@H](F)CC2CCCC2)n1	1875284438	ZLVOOECELNLYQZ-SNVBAGLBSA-N	277.303	2.530	0	50	CFAA	
Cc1cn(CC(=O)N2CC[C@@H]3C[C@@H]32)c2ccccc12	1875313813	VTYLLEKVUFIPEM-DOMZBBRYSA-N	254.333	2.571	0	50	CFAA	
CN1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1	19800251	VBYQBEHBKXVKKI-UHFFFAOYSA-N	298.839	2.596	0	50	CFAA	
OC[C@@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)C1	23280916	TUHUDOYDVMWEED-GFCCVEGCSA-N	289.297	2.790	0	50	CFAA	
CN(C)c1ccc(Cl)cc1NC(=O)C1(N)CCCC1	37616632	KZQSVUCANCMDHS-UHFFFAOYSA-N	281.787	2.616	0	50	CFAA	
Cc1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1	40267534	XSZCYYSPQUVKND-UHFFFAOYSA-N	252.277	2.519	0	50	CFAA	
CCCc1nc(CN[C@@H](C)C(=O)NC2CCCC2)cs1	65491182	WUQINTKGCRHEPL-NSHDSACASA-N	295.452	2.633	0	50	CFAA	
CSC[C@H]1CCCN(C(=O)c2ccccc2C(=O)O)C1	381221311	WJOMZMQKONULRA-NSHDSACASA-N	293.388	2.600	0	50	CFAA	
CC(C)C[C@H]1CN(Cc2cnccc2Cl)CCO1	821035090	NEEQHLCQMKXKPR-ZDUSSCGKSA-N	268.788	2.982	0	50	CFAA	
O=C(c1cc2c(Cl)cc(F)cc2[nH]1)N1CCC1	2325784422	DAVMHYGQSATGAM-UHFFFAOYSA-N	252.676	2.806	0	50	CFAA	
C[C@@H](C(=O)N1CCCC[C@@H]1C1CCOCC1)n1cccc1	2325810140	AIMPRPGIDKBASQ-GOEBONIOSA-N	290.407	2.857	0	50	CFAA	
O=c1cc2ccccc2nn1CCc1ccccc1	2325821526	VSKOEFYYPFZKEY-UHFFFAOYSA-N	250.301	2.639	0	50	CFAA	
O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1C2C[C@@H]3C1[C@@H]3C2	2325842579	BDKWMYXUWSQOLP-KDJGTBAVSA-N	274.408	2.766	0	50	CFAA	
CN(CC1CCOCC1)C(=O)Nc1cncc(Cl)c1	932119655	UAVUPRFGHBELTB-UHFFFAOYSA-N	283.759	2.625	0	50	CFAA	
CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC[C@H]3O	208857	XOBTZBKDTWVVLX-CYBMUJFWSA-N	259.305	2.714	0	50	CFAA	
CCC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	234256	MCRTVLJNXKXHBA-STQMWFEESA-N	258.321	2.608	0	50	CFAA	
CCc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O	449374	GWRUJKAAQPRFKH-UHFFFAOYSA-N	274.316	2.940	0	50	CFAA	biogenic
Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2	2558495	XSBLBHSBKQYFIY-UHFFFAOYSA-N	272.373	2.749	0	50	CFAA	
COC(=O)[C@H](C)N(C(=O)C(C)C)c1c(C)cccc1C	6659944	YEESGSAZASMGKX-ZDUSSCGKSA-N	277.364	2.854	0	50	CFAA	
COc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1	6706422	MAMJTOGIFMBHPG-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)COC[C@@H]2CCCO2)C1	222063307	ULZSJLRRQCGWPL-FXUDXRNXSA-N	295.423	2.609	0	50	CFAA	
Nc1cccc(CN(Cc2ccccc2F)C2CC2)n1	225675553	LQKGFAUXIWNNLN-UHFFFAOYSA-N	271.339	2.968	0	50	CFAA	
CCn1cc(CN(Cc2ccc(CO)o2)CC(C)C)cn1	55282929	QGLVDQYRWVNVIN-UHFFFAOYSA-N	291.395	2.647	0	50	CFAA	
Cc1cc(C)nc(N[C@@H](C)c2c(C)nn(C)c2C)n1	65461954	UXUBMNHEXKZHKH-JTQLQIEISA-N	259.357	2.617	0	50	CFAA	
COc1cc(-c2cccnc2OC)cc(OC)c1OC	67692422	MAKJEYAZFHSYDB-UHFFFAOYSA-N	275.304	2.783	0	50	CFAA	
CCOCCC(=O)N(Cc1ccncc1)[C@@H](C)CC	65407442	CPBYNDSQKJCOBB-ZDUSSCGKSA-N	264.369	2.635	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1[nH]c2c(F)cccc2c1C	214956018	PNZMUFYWDKGMNK-LLVKDONJSA-N	290.338	2.866	0	50	CFAA	
COC(=O)[C@H](C)Sc1snnc1-c1ccccc1	1385699	LIHAOXHUFBVVMF-QMMMGPOBSA-N	280.374	2.859	0	50	CFAA	
CCSc1cncc(N2C[C@H](C)O[C@@H](C)[C@H]2C)n1	252569123	WBWYLBFNSADNNM-AXFHLTTASA-N	267.398	2.591	0	50	CFAA	
CN(Cc1ccsc1)Cc1nc(-c2ccncc2)no1	77394079	DOANTHWCJZOQNL-UHFFFAOYSA-N	286.360	2.825	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc([C@H]3CCCO3)s2)C[C@@H](C)O1	215367083	UEYAQDHTFSLWFZ-GRYCIOLGSA-N	295.404	2.849	0	50	CFAA	
CN(CCc1nc2ccc(Cl)cc2[nH]1)C[C@@H]1CCOC1	216309237	RWAMNZWMNMGGQY-NSHDSACASA-N	293.798	2.727	0	50	CFAA	
Fc1cc(N2CC[C@@H](Nc3cnccn3)C2)ccc1Cl	153466617	XVZLCMKSHYIHQB-SNVBAGLBSA-N	292.745	2.960	0	50	CFAA	
O=C(O)C1(C(=O)Nc2ccc3[nH]c(C4CCC4)nc3c2)CC1	154843474	LORIRQQUMFGLEH-UHFFFAOYSA-N	299.330	2.634	0	50	CFAA	
CC[C@H](NC(=O)c1ccsn1)c1c(C)noc1C	333577142	QSACWZIVHPIVFA-VIFPVBQESA-N	265.338	2.629	0	50	CFAA	
COc1cccc(N2CCC[C@@H](NC(=O)C(C)(C)F)C2)c1	157141261	PXVAQFKFHDDNGE-GFCCVEGCSA-N	294.370	2.528	0	50	CFAA	
CCN1CCC[C@@H](c2nccn2-c2ccccc2CCO)C1	72172795	KNDGLSDVUQDVLI-MRXNPFEDSA-N	299.418	2.606	0	50	CFAA	
CCOc1ncccc1-c1nccnc1N1CCCC1	215530085	NEISPJDZTWIANU-UHFFFAOYSA-N	270.336	2.538	0	50	CFAA	
CN(Cc1cccc2ncccc12)C(=O)c1cccn1C	77297870	PUYGUNWGONBBIU-UHFFFAOYSA-N	279.343	2.846	0	50	CFAA	
Cn1cnnc1CC1CCN(C/C=C/c2ccccc2)CC1	82109142	FEAFSDOAMRDHCN-VMPITWQZSA-N	296.418	2.783	0	50	CFAA	
COC[C@@H]1CCN(C(=O)CSc2ccc(Cl)cc2)C1	220550877	FVRZCOFCXZUSHE-LLVKDONJSA-N	299.823	2.927	0	50	CFAA	
CC(C)c1nc(CN(C)C(=O)C2CCOCC2)cs1	82139184	MFDOWYSTVPDTFI-UHFFFAOYSA-N	282.409	2.652	0	50	CFAA	
COc1ccc(CC[C@@H](C)N2CCC[C@H](CO)C2)cc1	42969105	OZBWKDNYLWENKI-ZBFHGGJFSA-N	277.408	2.721	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)c2conc2-c2ccccc2)[nH]1	426612444	AGLFYCSFFQLSRO-LLVKDONJSA-N	296.330	2.864	0	50	CFAA	
O=Cc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1	140803413	VUPBDHQMUNOPOW-UHFFFAOYSA-N	281.237	2.920	0	50	CFAA	
CCCC1(NC(=O)[C@H](c2ccc(F)cc2)N(C)C)CC1	95378650	GIOSHLXFQFPZIE-AWEZNQCLSA-N	278.371	2.877	0	50	CFAA	
CO[C@@H](Cn1cc(-c2nccs2)nn1)c1cccs1	95352617	BRLZRFMSSMOXLG-JTQLQIEISA-N	292.389	2.851	0	50	CFAA	
Cc1ncsc1CN1C[C@@](C)(C2CC2)CC1=O	95504938	QOGOIJNFZQMBTG-ZDUSSCGKSA-N	250.367	2.600	0	50	CFAA	
Cc1cc(C)c2c(N(C)C[C@H]3CCCCO3)ncnc2n1	95376227	KJCVVUWZJPAMGT-CYBMUJFWSA-N	286.379	2.647	0	50	CFAA	
CCc1cnc(N[C@H](CCO)c2ccc(C)cc2)nc1	95371026	OIHIAMFRTXGGCM-OAHLLOKOSA-N	271.364	2.883	0	50	CFAA	
CC[C@@H]1CN(CCC(=O)O)CC[C@H]1c1ccccc1	267034439	NGGXMWOLXABIBW-UKRRQHHQSA-N	261.365	2.977	0	50	CFAA	
Clc1nccnc1-n1ccnc1-c1ccccc1	526055983	BJVIXFFJCVOAEG-UHFFFAOYSA-N	256.696	2.983	0	50	CFAA	
C[C@@H]1[C@H](OC[C@@H](O)CN2CCCCC2)[C@H]2CC[C@H]1C2(C)C	247945008	HVENXCQNRKYRAE-SIRPWMCASA-N	295.467	2.921	0	50	CFAA	
O=C(NCCCCc1ccccn1)[C@H]1CC=CCC1	244718707	LPNRBSIDBZIGLK-AWEZNQCLSA-N	258.365	2.877	0	50	CFAA	
C/C(=C\C(=O)N(C)[C@@H]1CCNC1)c1ccccc1Cl	179113777	JNSCTGORJAVNQI-LMMOQWNQSA-N	278.783	2.564	0	50	CFAA	
O=C(O)c1cccc(CNC(=O)c2cccc3c2CCC3)c1	182397396	IMBIPPMGLBCTEC-UHFFFAOYSA-N	295.338	2.804	0	50	CFAA	
CCC1(CC)[C@@H](OC)C[C@H]1NC(=O)Nc1ccncc1F	184130619	PIKFPPVBNQNUDT-OLZOCXBDSA-N	295.358	2.936	0	50	CFAA	
Cc1ccc(OC(C)(C)C(=O)NCC[C@@H]2CCOC2)cc1	299779449	RPINVDNJTUBDBH-CQSZACIVSA-N	291.391	2.695	0	50	CFAA	
Cc1nc([C@H](C)CN2CCCC2)n(-c2ccccc2F)n1	825290796	IDPQNZOGFGWIQC-GFCCVEGCSA-N	288.370	2.914	0	50	CFAA	
Cc1nn(-c2ccc(F)cc2F)c(N)c1Br	43664901	VQXYGLSJMJPTTI-UHFFFAOYSA-N	288.095	2.804	0	50	CFAA	in-vitro
Cc1cccc(CN(Cc2cncnc2)C[C@@H]2CCCO2)c1	952967991	JDIUJZLUOYMANG-SFHVURJKSA-N	297.402	2.966	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)C(C)(C)C1	218758489	BFBQTZYGPODFNB-SNVBAGLBSA-N	271.357	2.744	0	50	CFAA	
Cc1[nH]ccc(=O)c1OCc1nc(C(F)(F)F)cs1	408525362	YKEBBFDGILEZMT-UHFFFAOYSA-N	290.266	2.738	0	50	CFAA	
CN(C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C1(CN)CCC1	638261258	CXDCGPMHJUKQSD-HZPDHXFCSA-N	286.419	2.910	0	50	CFAA	
O=C(c1cnc2n1CCC2)N1CCC(c2ccccc2)CC1	665879152	AKBARFSJSJAGND-UHFFFAOYSA-N	295.386	2.849	0	50	CFAA	
Cc1ccc([C@@H]2CCN(c3nc(C(=O)O)co3)C2)c(C)c1	565042209	ZCSGRCZPWYLADJ-GFCCVEGCSA-N	286.331	2.984	0	50	CFAA	
c1cncc(CN(CCN2CCCC2)Cc2ccco2)c1	584908481	BYKOBSYQTPSNNU-UHFFFAOYSA-N	285.391	2.773	0	50	CFAA	
CCc1ncnc(-c2cc(OC)ccc2OC)c1F	1239663041	DBVUYJIBBDTJIF-UHFFFAOYSA-N	262.284	2.862	0	50	CFAA	
O=C(CC1CCNCC1)Nc1nc2c(F)cccc2s1	1529167699	QMLBDIYCPLHMQP-UHFFFAOYSA-N	293.367	2.764	0	50	CFAA	
O=C(CN1CCC[C@H]1c1ccco1)NCc1cccs1	116293114	CVWRLEOWGVJUQO-ZDUSSCGKSA-N	290.388	2.794	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)c2scnc2C)cc1C	330684444	KCEGXMJNROCRJH-QMMMGPOBSA-N	278.381	2.602	0	50	CFAA	
O=C(CCCCc1ccccc1)N1CCC[C@@H]1C1(O)CC1	1772807923	WBNHCRYGEQTYGI-MRXNPFEDSA-N	287.403	2.915	0	50	CFAA	
CCCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C	5050334	GVAWWLSYRNAWGB-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1C	16603376	IJORAGPGPAWZFA-UHFFFAOYSA-N	298.386	2.854	0	50	CFAA	
CC(C)Cc1ccc(-c2nccn2[C@H]2CCNC[C@@H]2O)cc1	1857731156	AZSBPPGHBOJMDV-IRXDYDNUSA-N	299.418	2.644	0	50	CFAA	
Cc1noc(C(C)C)c1C(=O)N[C@H](C)c1cccnc1	248056472	YQWDRLIHNVTAIJ-SNVBAGLBSA-N	273.336	2.992	0	50	CFAA	
Cc1cnccc1NC(=O)N1CCc2ccccc2C1	121752182	UXLQWNWVFLXVDD-UHFFFAOYSA-N	267.332	2.980	0	50	CFAA	
CCC[C@@H](C)NC(=O)[C@@H]1CCCN(Cc2ccns2)C1	585141170	QQGOSDIVRMIIEX-CHWSQXEVSA-N	295.452	2.660	0	50	CFAA	
O=S(=O)(Cc1ccc(F)cc1)N1CCCCCC1	16578681	ZLAINOPWHBEGIB-UHFFFAOYSA-N	271.357	2.532	0	50	CFAA	
COc1ccc2c(c1)N(C(=O)CC1CCNCC1)C[C@H]2C	1875287408	JCRWIUYNTZFETH-GFCCVEGCSA-N	288.391	2.535	0	50	CFAA	
Cc1ccc(C)c(NC(=O)N2CCC[C@@H]3C[C@@]32CO)c1	1875288953	NACPIUBOPYRCPO-CZUORRHYSA-N	274.364	2.682	0	50	CFAA	
c1ccc(CN2CCN(C3CCCCC3)CC2)nc1	19401814	QYDYKUBXZCNSKM-UHFFFAOYSA-N	259.397	2.532	0	50	CFAA	
Cc1ncccc1CNCc1ccc(C(C)(C)O)cc1	187506026	GFOWTWUDRNHYEE-UHFFFAOYSA-N	270.376	2.907	0	50	CFAA	
Cc1nc([C@H]2CCCCN2Cc2sc(C)nc2C)n[nH]1	407950646	CCNTVHRHBCSEDF-GFCCVEGCSA-N	291.424	2.914	0	50	CFAA	
Cc1ccc([C@@H](C)N(C)C(=O)C2CC(C(=O)O)C2)cc1	682697260	CMTMJYZRKDVGOL-LMWSTFAQSA-N	275.348	2.625	0	50	CFAA	
O=C(O)[C@@H]1[C@@H]2CCN(Cc3cc4ccccc4o3)C[C@H]21	721772168	VYNMKDKTMIGXIW-UMVBOHGHSA-N	271.316	2.585	0	50	CFAA	
CC(C)C[C@@H](CC(=O)O)C(=O)N[C@@H]1CCc2ccccc21	899797038	WCKVHWQMBFYNTK-DZGCQCFKSA-N	289.375	2.927	0	50	CFAA	
CC1(C)CC2(C[C@@H]2NC(=O)c2cccn3nccc23)C1	2325784004	SQBLIDXTGJSMOY-ZDUSSCGKSA-N	269.348	2.643	0	50	CFAA	
O=C(CCc1ccsc1)Nc1nccc2nccnc12	2325864951	GUAACWXFCXSINK-UHFFFAOYSA-N	284.344	2.658	0	50	CFAA	
O=C(NCCC1CCC1)Nc1cccc2nccnc12	880782266	WSFPJGSDBWAWPJ-UHFFFAOYSA-N	270.336	2.942	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@@H]12)N[C@@H]1CC[C@H]2CC[C@H]1OC2	896571055	LWMBCEWUAPTHJR-RWHKXBQASA-N	292.423	2.679	0	50	CFAA	
C[C@H]1CCc2c(sc3ncnc(N4CCOCC4)c23)C1	142873	WYUXRKUQROPDTO-JTQLQIEISA-N	289.404	2.653	0	50	CFAA	
Sc1nnc(-c2ccncc2)n1CCc1ccccc1	145264	FTDIEIPUQNIGTN-UHFFFAOYSA-N	282.372	2.872	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C	297256	KETSFRYZNHKAET-CYBMUJFWSA-N	267.394	2.867	0	50	CFAA	
CCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	858787	STRPLFLYAQPVHS-SSDOTTSWSA-N	262.136	2.897	0	50	CFAA	
CCCCOc1c(CN[C@@H]2CCOC2)cccc1OC	55575961	KSARFXGACPTFSM-CQSZACIVSA-N	279.380	2.753	0	50	CFAA	
COc1ccc(Br)cc1C(=O)N1CCCC1	9695729	FWSAFLFWWIYROJ-UHFFFAOYSA-N	284.153	2.694	0	50	CFAA	
O=C(CC(=O)Nc1ccccc1F)Nc1cccc(F)c1	65362238	JSTIDAQLAMBJRS-UHFFFAOYSA-N	290.269	2.932	0	50	CFAA	
O=C(Nc1nccs1)N1CCO[C@@H](c2cccs2)C1	152142298	HFKVEIGOCCCVSN-SECBINFHSA-N	295.389	2.810	0	50	CFAA	
Cc1cc(CN2CCN=C(O)C[C@H]2c2ccccc2)on1	328607196	KYFSQXTWTNZXTK-HNNXBMFYSA-N	285.347	2.887	0	50	CFAA	
CNC(=O)CCc1ccc(NC(=O)c2cccs2)cc1	66197211	CDFJMZDXEAFLKA-UHFFFAOYSA-N	288.372	2.679	0	50	CFAA	
COC(C)(C)C(=O)N1CCc2c(Cl)cccc2C1	172416922	KMZRUPZMIGOTPG-UHFFFAOYSA-N	267.756	2.650	0	50	CFAA	
Cc1c(Cl)cc(NC(=O)/C=C\C(=O)O)c(O)c1Cl	34897360	NIWFGBFVTJIJQS-IHWYPQMZSA-N	290.102	2.587	0	50	CFAA	
Cn1cc(C(=O)Nc2ccc(Br)cc2F)cn1	2763792	VOYJYZQWZRHYCP-UHFFFAOYSA-N	298.115	2.574	0	50	CFAA	
N=c1sc2c(n1CC(=O)c1ccc(F)cc1)CCCC2	4109948	BXXYQLDRZFSDFW-UHFFFAOYSA-N	290.363	2.930	0	50	CFAA	
COc1cc(C(=O)N2CCC[C@@H]2c2ccc(C)o2)on1	334760218	FHFAZWBBBGVROV-SNVBAGLBSA-N	276.292	2.562	0	50	CFAA	
CCCO[C@H]1CCCN(c2cc(CC)nc3ccnn23)C1	72126427	KXYJCOMURBFTMC-AWEZNQCLSA-N	288.395	2.687	0	50	CFAA	
CCn1ncnc1CN1CCC[C@@H](c2cccc(C)c2)C1	215891120	ORETXOMUBVXIBW-MRXNPFEDSA-N	284.407	2.986	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](c3ccccc3)CC2)C1	241720915	QTIFAMBTKHANIK-IXDOHACOSA-N	286.419	2.910	0	50	CFAA	
CN(C(=O)NCc1ccc(CO)c(F)c1)C1CC(C)(C)C1	458132663	PHXITVLHUBCZSA-UHFFFAOYSA-N	294.370	2.648	0	50	CFAA	
O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1[nH]c2ccccc2c1Cl	219531177	UHXKYVFDYDLCKW-ZHAHWJHGSA-N	290.750	2.729	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)c3ccoc3C)c2)n[nH]1	363371714	NCUURXFZMSOFQM-UHFFFAOYSA-N	282.303	2.934	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)N2CCC(CC(N)=O)CC2)CC1	245506437	HDVSYDAUBWGBFY-SHTZXODSSA-N	294.439	2.563	0	50	CFAA	
C[C@H](c1ccncn1)N(C)C(=O)c1cccc2cnccc12	219910131	SVDMIGJIWLUILQ-GFCCVEGCSA-N	292.342	2.858	0	50	CFAA	
c1cc(C2CCCC2)nc(N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)n1	72146784	IEQCNCPIKUEEQT-UPUJQMMVSA-N	285.391	2.748	0	50	CFAA	
OCC[C@H]1CCCCN1Cc1cc2ccccc2[nH]1	215472332	HXHZGTPTGKIIMJ-OAHLLOKOSA-N	258.365	2.905	0	50	CFAA	
CCc1nnc(NC(=O)NC2(C(F)(F)F)CCC2)s1	1548596400	IDMHUWYGLYRZLN-UHFFFAOYSA-N	294.302	2.707	0	50	CFAA	
CC(C)=CCN1CCC(N2CCCC[C@H](N(C)C)C2)CC1	82137791	OTDRLMNWLZFGQA-SFHVURJKSA-N	293.499	2.833	0	50	CFAA	
CN(C)C(=O)c1ccc(/C=C/c2ccccc2)nc1	426571677	WAQFBPBPVHTGRN-CSKARUKUSA-N	252.317	2.954	0	50	CFAA	
COCCOc1ccc(-c2cnc(C)c(C)n2)cc1	426490437	XTJGRHMWXXSEEB-UHFFFAOYSA-N	258.321	2.786	0	50	CFAA	
COc1cc(F)c(C(=O)NCc2c(C)noc2C)c(F)c1	223802101	UMCXKFOZBNTFSF-UHFFFAOYSA-N	296.273	2.508	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CN(C)C[C@@H]1CC	95882804	VFVRCUAINDTTOF-XJKSGUPXSA-N	261.365	2.807	0	50	CFAA	
CCCc1nnc(NCCCc2ccc(O)cc2)o1	95358561	MHQDSCBEIQIHGQ-UHFFFAOYSA-N	261.325	2.772	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cn3cccnc3n2)[C@@H]2CCCC[C@@H]12	247852783	WDAQTDXOZPUFKG-VNHYZAJKSA-N	298.390	2.770	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)CC1Cc2ccccc2C1	244875030	XLKHLGBSWKLTKE-QGZVFWFLSA-N	287.403	2.819	0	50	CFAA	
Fc1cc2ncnc(N[C@H]3CCCOCC3)c2cc1F	182997060	OGOZHIQMDOQIJC-VIFPVBQESA-N	279.290	2.889	0	50	CFAA	
Cc1nscc1C(=O)Nc1cccc(OCC(F)F)n1	183250695	WURJMCQDQLFUNC-UHFFFAOYSA-N	299.302	2.743	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCC[C@H]([C@@H](C)N)C2)CC1	299739047	JVIXCXOHFIKRBR-CABCVRRESA-N	286.419	2.612	0	50	CFAA	
C[C@H](CCN(C)C)NCc1nn(C)c2cccc(Cl)c12	534632415	JZSSKNBEHFXQHO-LLVKDONJSA-N	294.830	2.657	0	50	CFAA	
CCc1nccn1CCC(=O)N[C@H]1CCc2ccccc21	823557117	CNNIUCMYPNLWAR-HNNXBMFYSA-N	283.375	2.639	0	50	CFAA	
CCCCn1nc(C)nc1[C@@H](C)n1nc(C)cc1C	670441731	INTAPDSKTDVMJV-GFCCVEGCSA-N	261.373	2.809	0	50	CFAA	
CSc1cnc(N[C@H](C)c2ccns2)nc1	858832373	VBLXHVGSXRIMCT-SSDOTTSWSA-N	252.368	2.828	0	50	CFAA	
C[C@@H](O)C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(O)c1	1448904757	ZIVBXTVEELJFDB-ZYHUDNBSSA-N	297.782	2.811	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCC(CC(=O)O)CC2)C1	953109401	JTRICGADJTZJOL-UHFFFAOYSA-N	283.368	2.888	0	50	CFAA	
Cc1c(C[S@](C)=O)cccc1NCc1cccnc1O	1875284587	AMAVPLUKXNMSGY-FQEVSTJZSA-N	290.388	2.586	0	50	CFAA	
O=C(N[C@@H]1CO[C@H]1c1ccccc1)[C@@]12CCC[C@H]1C2(F)F	1875396543	LQCXFDYQZSHMRJ-GUIRCDHDSA-N	293.313	2.678	0	50	CFAA	
CCCN(C(=O)Nc1ccc(C)nc1)[C@H]1CCCC[C@@H]1O	1565512476	VDNDKQHSUWFPEK-GJZGRUSLSA-N	291.395	2.937	0	50	CFAA	
Cc1cc(N2CCC[C@H]2C[C@@H](C)O)nc(C(C)C)n1	133238905	MZRWSETTZSWPOG-OLZOCXBDSA-N	263.385	2.648	0	50	CFAA	
CCc1cc(N)nc(S[C@@H](C)C[C@@H]2CCOC2)n1	1775993303	YCQBBDCYVXSQAT-UWVGGRQHSA-N	267.398	2.528	0	50	CFAA	
C[C@H]1c2c(F)cccc2CCN1C(=O)Nc1ccnn1C	547522914	ISRISXOWIUYNIF-JTQLQIEISA-N	288.326	2.710	0	50	CFAA	
NC(=O)c1cnc(Oc2ccc3cn[nH]c3c2)c(Cl)c1	301609962	BSZHQEWRBVCFIS-UHFFFAOYSA-N	288.694	2.503	0	50	CFAA	
CC(=O)N(C[C@H]1CCCN1Cc1ccsc1)C1CC1	275707799	NPVOWMHCYCAFQM-OAHLLOKOSA-N	278.421	2.723	0	50	CFAA	
C[C@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1nnc2ccccn12	225431852	URVDEWHSCCYIQQ-XUXIUFHCSA-N	298.390	2.733	0	50	CFAA	
CN(Cc1ccccc1F)C(=O)[C@H]1CCC[C@H](C(=O)O)C1	111473260	JPTALXSWMFNRGR-RYUDHWBXSA-N	293.338	2.675	0	50	CFAA	
CC(=O)c1cnccc1NC(=O)CCc1ccc(C)o1	170607565	KGXKBMZHISFFQG-UHFFFAOYSA-N	272.304	2.757	0	50	CFAA	
Cc1cc2ccccc2n1CC(=O)N1CCC[C@@H]1C	173146941	JQDLJYIDWMEGFU-LBPRGKRZSA-N	256.349	2.961	0	50	CFAA	
Cc1cc([C@@H]2CCCN(C[C@H]3CCC=CO3)C2)[nH]n1	283059139	PLCBVCHNKWYEGK-ZIAGYGMSSA-N	261.369	2.590	0	50	CFAA	
CN(CCCCN1CCCCC1)c1ncnc2[nH]ccc12	641717457	BHVZCYMLZWYEPH-UHFFFAOYSA-N	287.411	2.660	0	50	CFAA	
Oc1cccc2c1CCC[C@@H]2N[C@H]1CCCC[C@@H]1O	192364815	GUDWWJLURHPMDG-DZKIICNBSA-N	261.365	2.663	0	50	CFAA	
COc1ccccc1C1(NC(=O)c2cc(C)sn2)CC1	585089670	ZQBXJLPUZLKMGH-UHFFFAOYSA-N	288.372	2.879	0	50	CFAA	
COC(=O)c1nc(N)sc1-c1ccc(Cl)cc1	3883306	KMZCBFMFOJXUMA-UHFFFAOYSA-N	268.725	2.832	0	50	CFAA	in-vitro
CCN1C(=O)/C(=C/c2ccc(C)s2)N=C1S	200174	XTKQPAZINZWJOW-TWGQIWQCSA-N	252.364	2.545	0	50	CFAA	
c1ccc(CCN2CCC[C@]3(CCc4c[nH]nc43)C2)cc1	1775980876	KAVZJHPZNBXCJP-SFHVURJKSA-N	281.403	2.932	0	50	CFAA	
CCSCc1nnc2sc(-c3ccncc3)nn12	1772491402	MTGYODVOICAVCD-UHFFFAOYSA-N	277.378	2.501	0	50	CFAA	
CC(C)COc1cccc(C(=O)NC2CCN(C)CC2)c1	12382377	NGSUYBHTRJGCDG-UHFFFAOYSA-N	290.407	2.545	0	50	CFAA	
Cc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1	16447946	JWYDQVFEQLIYFG-UHFFFAOYSA-N	277.327	2.868	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)Nc2ccon2)c1C	16605398	VZMWCDQWHSLLNE-NSHDSACASA-N	260.293	2.697	0	50	CFAA	
CN1C[C@H](Cn2ccnc2-c2cccc3cc[nH]c23)CC1=O	1857679272	RFWNKVWWLUZIOM-GFCCVEGCSA-N	294.358	2.510	0	50	CFAA	
CC1(NC(=O)c2ccc(-n3cncn3)cc2)CCCCC1	334674134	KXCXSOKFRNEYEJ-UHFFFAOYSA-N	284.363	2.720	0	50	CFAA	
O=C(CCc1cccc(Cl)c1)N1CC[C@H](CCCO)C1	654571998	DJNBANYYLRUORF-AWEZNQCLSA-N	295.810	2.894	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)c1cc2ccccc2cc1F	901441094	DNGBYGVMLDYSBS-CQSZACIVSA-N	287.290	2.668	0	50	CFAA	
CN(CCc1ccccn1)CC[C@H](O)c1ccccc1	53932475	HLPFTCCMCZCFSJ-KRWDZBQOSA-N	270.376	2.680	0	50	CFAA	
COc1ccc([C@H](C)N(C)Cc2cc(C)n[nH]2)cc1	65371465	BSAIWUZRUAUQOA-LBPRGKRZSA-N	259.353	2.920	0	50	CFAA	
C(=C/c1ccccc1)\CN1CC[C@H](N2CCCC2)C1	66156647	FOOKWTGDDDQOCZ-NADMHLTPSA-N	256.393	2.870	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H](CCF)C2)cc1	659199190	OTBZNRZFAMNLQK-NSHDSACASA-N	279.311	2.597	0	50	CFAA	
O=C(OCc1ccccc1)c1ncc2ccccn12	1350983156	RGTGSNKJGQBUOM-UHFFFAOYSA-N	252.273	2.691	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2nccs2)C[C@H]1C1CCCCC1	2325773299	HRRZRHHEQABMLN-QWHCGFSZSA-N	294.420	2.856	0	50	CFAA	
COc1ccc(C)cc1NC(=O)CCN1CCCCC1	178132	MFVMSOFLWTYFHQ-UHFFFAOYSA-N	276.380	2.818	0	50	CFAA	
CC(=O)O[C@H](C(=O)Nc1cccc(C)n1)c1ccccc1	216311	GGQDPZOOTQVLHO-HNNXBMFYSA-N	284.315	2.633	0	50	CFAA	
O=C(N[C@@H]1CCSC1=O)c1ccc(Cl)cc1Cl	246203	GCXCLLQBIWPNHC-SECBINFHSA-N	290.171	2.755	0	50	CFAA	
O=C(NC(=S)N1CCCCCC1)c1ccccc1	343148	VOGWCIDQBLKVSL-UHFFFAOYSA-N	262.378	2.577	0	50	CFAA	
Cc1ccccc1OCCOCCN1CCCCC1	2896400	PSFFHRGCXPBLSN-UHFFFAOYSA-N	263.381	2.876	0	50	CFAA	
C[C@@H](COc1ccccc1)NC(=O)Cc1cccs1	55730996	OUMPBDWYEARYEB-LBPRGKRZSA-N	275.373	2.874	0	50	CFAA	
CC1(C)C(/C=C\c2ccccc2)=[N+]([O-])C(C)(C)N1[O]	100482345	NFDOPTQXPYPZKI-KHPPLWFESA-N	259.329	2.827	0	50	CFAA	
C/C(=C\c1ccccc1)CN(C)Cc1cnn(C)c1	119703270	IPQJNMWYLZLLFA-NTEUORMPSA-N	255.365	2.955	0	50	CFAA	
COc1ccc(CN2CC(C)(CC(F)(F)F)C2)cn1	459631552	CZRLJDUVLMLAFR-UHFFFAOYSA-N	274.286	2.865	0	50	CFAA	
CN[C@H]1CCCN(C(=O)[C@H](C)CCc2ccccc2F)C1	133143777	DBRWICTUWIJLGZ-HIFRSBDPSA-N	292.398	2.605	0	50	CFAA	
CSCCCCN[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C	245966690	ZDIBZCFQUBJLKF-YNEHKIRRSA-N	257.443	2.923	0	50	CFAA	
CCNC(=O)c1ccnc(Oc2ccccc2CN(C)C)c1	67673675	KSJNBRWGXCEJFH-UHFFFAOYSA-N	299.374	2.685	0	50	CFAA	
CC1=NN(C(=N)c2ccccc2)[C@@](O)(c2ccccc2)C1	22034097	JDJWBIAFCDVPFG-KRWDZBQOSA-N	279.343	2.939	0	50	CFAA	
Cc1ccccc1-n1cnnc1[C@@H](O)c1ccccc1	67850023	IKHGFMCYULZHKT-HNNXBMFYSA-N	265.316	2.657	0	50	CFAA	
NC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccccn1	35323109	AORPGWDSENVFNU-LLVKDONJSA-N	288.401	2.538	0	50	CFAA	
CCOC(=O)Cc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1	4776076	MWTOKWFXAHVLMA-UHFFFAOYSA-N	299.252	2.596	0	50	CFAA	
CCN1C[C@H](C)N(Cc2cccc(NC(C)=O)c2)[C@@H](C)C1	253427215	DOWHGKVTUDNDCO-KBPBESRZSA-N	289.423	2.560	0	50	CFAA	
N[C@@H]1CCC[C@H]2CN(c3nc(C4CCCC4)ns3)C[C@@H]12	333314683	SLMPYROMRQYGCV-YNEHKIRRSA-N	292.452	2.759	0	50	CFAA	
Cc1cnn(C)c1CN(Cc1ccccn1)Cc1ccco1	216532150	BIXQLVWDDQBAEV-UHFFFAOYSA-N	296.374	2.919	0	50	CFAA	
COc1ccc(CN=c2[nH]n(-c3cccnc3)cc2C)cc1	368176188	XVEPKWUUFOHTJH-UHFFFAOYSA-N	294.358	2.618	0	50	CFAA	
CCn1nc(C)c(C(=O)N2C[C@H]3CCCC[C@H]3C2)c1C	334771525	LBHKPNOVFGVLCI-OKILXGFUSA-N	275.396	2.782	0	50	CFAA	
O=C(O)[C@@H]1CC12CCN(C(=O)c1ccc3c(c1)CCC3)CC2	262054790	CENQGPQEIWTYHQ-HNNXBMFYSA-N	299.370	2.502	0	50	CFAA	
CC[C@H](Nc1cnn(C)c1)c1ccc2c(c1)OCCO2	157333099	BZPJRSBIYSIUHD-ZDUSSCGKSA-N	273.336	2.755	0	50	CFAA	
CCc1ncnc(N2CCCc3occc3C2)c1F	377160106	YMJIFDLUGYFZCX-UHFFFAOYSA-N	261.300	2.724	0	50	CFAA	
Cc1nc(C)c(NC(=O)[C@@H]2CCCC[C@@]2(C)N)s1	262942766	IXPQDGYQYBTWBA-GXFFZTMASA-N	267.398	2.606	0	50	CFAA	
O=Cc1c[nH]c2cc(I)ccc12	196826874	MEESOKSOKCJRIG-UHFFFAOYSA-N	271.057	2.585	0	50	CFAA	
O=C(O)CN1CCc2ccccc2[C@@H]1Cc1ccccc1	263579988	VLLRVDGCXVUBTA-KRWDZBQOSA-N	281.355	2.913	0	50	CFAA	
Cc1c(C(=O)NCC[C@H]2CCOC2)[nH]c2ccc(F)cc12	426723851	IUWJEKZREOMPOG-NSHDSACASA-N	290.338	2.772	0	50	CFAA	
CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C)C2	91650981	CJCZUMLCRXTWOM-DZGCQCFKSA-N	287.407	2.807	0	50	CFAA	
CCCc1nc(-c2noc([C@H]3CCCCO3)n2)co1	289129667	MYSHDLXWWUWUNL-SNVBAGLBSA-N	263.297	2.919	0	50	CFAA	
CC[C@H](NC(=O)c1ccnc(OC)c1)c1cc(C)ccn1	534672303	SEISCMFKBWBJQZ-ZDUSSCGKSA-N	285.347	2.675	0	50	CFAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)C1(C)COC1	534588257	CQKFXVXSBMRCJS-ZDUSSCGKSA-N	275.392	2.896	0	50	CFAA	
O=C(NCC[C@H]1CCCOC1)Nc1cc(F)cc(F)c1	299787632	OMIMXVKVOKHGJH-SNVBAGLBSA-N	284.306	2.903	0	50	CFAA	
CNc1nc(NCC[C@H]2CCCCN2C(C)C)ncc1F	824090529	LIJSHBQGRRHROR-GFCCVEGCSA-N	295.406	2.722	0	50	CFAA	
CC(C)(O)[C@H]1CCN(Cc2ccc3[nH]ccc3c2)C1	670460971	YEPDCSXGMBNLGJ-AWEZNQCLSA-N	258.365	2.761	0	50	CFAA	
CNC(=O)C[C@H]1CCN(Cc2[nH]c3ccc(C)cc3c2C)C1	670462584	JMBQTBHOAWEQTF-CQSZACIVSA-N	299.418	2.743	0	50	CFAA	
Nc1nc2c(F)c(F)c(Br)cc2s1	1772801307	FSPPBOWHBYIIGX-UHFFFAOYSA-N	265.082	2.919	0	50	CFAA	
CC[C@@H](C)N(CC(=O)O)C(=O)c1cc(Cl)cs1	1594975671	QMNLKVMRRUPKLJ-SSDOTTSWSA-N	275.757	2.727	0	50	CFAA	
O=C(N[C@H]1CC[C@@H](CO)CC1)c1cccc2cc(O)ccc12	630030626	HTQMPDGDVMCPCW-XBXGTLAGSA-N	299.370	2.826	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1CC[C@H](N)C[C@H]1C	408519187	PTWHZCLKKZBZHQ-KFWWJZLASA-N	274.408	2.827	0	50	CFAA	
C[C@@H]1CCN(C(=O)Nc2nc(-c3ccccc3)no2)C1	274160152	FJLAYGLYDVQXKB-SNVBAGLBSA-N	272.308	2.610	0	50	CFAA	
CCn1c(NC(=O)[C@H]2CCCO[C@@H]2C)nc2ccccc21	191718951	LOPVVYOANZWSSI-NEPJUHHUSA-N	287.363	2.810	0	50	CFAA	
Cc1nnc(CN(C)CC2CCN(CC(C)C)CC2)s1	1529126082	WLWGVJLOEZUBHE-UHFFFAOYSA-N	296.484	2.646	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)c1cc(C(F)F)nn1C	1529179617	ZIJIXTIFNNYMPN-UHFFFAOYSA-N	297.309	2.525	0	50	CFAA	
CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1	6425767	XFZUPCITFHSROM-VXGBXAGGSA-N	266.385	2.919	0	50	CFAA	in-vitro
CCCCN(CCCC)c1nnc(C(C)(C)N)o1	1772711905	LHTLLGJLWFASES-UHFFFAOYSA-N	254.378	2.670	0	50	CFAA	
CCCNC(=O)c1nnn(-c2cccc(Cl)c2C)c1C	11690343	OHBZNIOLGBVPEC-UHFFFAOYSA-N	292.770	2.677	0	50	CFAA	
CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1ccco1	12274682	ZBIUVSPBHAJOIM-UHFFFAOYSA-N	296.330	2.666	0	50	CFAA	
CC(C)C(=O)NCc1cccc(Br)c1	12381922	KOEJWEMTESMYAF-UHFFFAOYSA-N	256.143	2.721	0	50	CFAA	
CCC(=O)N[C@@H]1CCCN(C2CCCCCC2)C1	12574225	YEMTTZPXBYSFAR-CYBMUJFWSA-N	252.402	2.700	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1C(=O)O	12648993	KMTRFKAFNRHBCH-GFCCVEGCSA-N	277.320	2.606	0	50	CFAA	
Oc1cc(O)c2sc(Nc3ccc(F)cc3)nc2n1	13113753	JBBNLKMLYZFWTN-UHFFFAOYSA-N	277.280	2.985	0	50	CFAA	aggregator
CN(Cc1ccsc1)C(=O)[C@H]1Cc2ccccc2O1	19743804	SFJGZJVXQKMHPY-CQSZACIVSA-N	273.357	2.710	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(Cl)cn1	1857673222	PWWJGUKNSKIXFP-LNSITVRQSA-N	294.782	2.501	0	50	CFAA	
CCc1cc2c(N3CCC[C@H](C(=O)O)C3)ncnc2s1	20318790	NEDVBOMMZWQJRU-VIFPVBQESA-N	291.376	2.555	0	50	CFAA	
O=C(O)C[C@@H]1CCCN1C(=O)c1cc2occc2s1	833211994	SBPPGPCZNHUUEB-QMMMGPOBSA-N	279.317	2.574	0	50	CFAA	
Cc1ccc(NCc2c(C)cnn2C)c(C)c1C(=O)O	871885174	RKSNEPKYHHOVBZ-UHFFFAOYSA-N	273.336	2.656	0	50	CFAA	
O=C(O)C1CCN(C(=O)[C@@H]2CCCC(F)(F)CC2)CC1	1875288500	IFWIZJURZNFTOU-SNVBAGLBSA-N	289.322	2.525	0	50	CFAA	
CCc1cccc(Cn2ccnc2C2(O)CCC2)c1	1875273930	KUCKKKMPADQOAI-UHFFFAOYSA-N	256.349	2.865	0	50	CFAA	
Cc1cccc([C@H]2CCCN2c2nc(C)nc3n[nH]cc23)n1	1875287001	QTGWRWDQXKPAKL-CQSZACIVSA-N	294.362	2.706	0	50	CFAA	
Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1	1875328360	NNDMILIBNSMJII-UHFFFAOYSA-N	262.700	2.961	0	50	CFAA	
COc1nccnc1CN[C@H]1C[C@H](c2cccc(C)c2)C1	1775986430	NZPKKSHLLJDWJV-SHTZXODSSA-N	283.375	2.829	0	50	CFAA	
C[C@@H]1C[C@@H](NCc2cc(Cl)cc3c2OCC3)CCO1	228560353	LLJJQYYNFABRLS-YGRLFVJLSA-N	281.783	2.932	0	50	CFAA	
Cc1ccc(C)c(NC(=O)C[C@H](C)[C@H]2COCCO2)c1	35488	VTVQOWSQQAHSPI-DZGCQCFKSA-N	277.364	2.684	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1	178504	HZASEZINWGSPFP-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	biogenic
Cc1cccc(Cn2c(CO)nc3ccccc32)c1	194285	FPGBSKBURFOCLZ-UHFFFAOYSA-N	252.317	2.885	0	50	CFAA	
COc1ccc(C2(C(=O)O)CCCC2)cc1OC	267085	XKZPEWPCGQOEIS-UHFFFAOYSA-N	250.294	2.600	0	50	CFAA	
CCOc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	292660	IVEJRVMYSFAPPE-KBPBESRZSA-N	291.347	2.915	0	50	CFAA	
O=C(CCc1cccnc1)NCc1cccc2ncsc12	2356134126	ZJWSMRPEVYUMGQ-UHFFFAOYSA-N	297.383	2.940	0	50	CFAA	
COc1ccc(C(=O)CCCCCC(=O)O)cc1OC	2580026	RLFOBMKXZSCXQQ-UHFFFAOYSA-N	280.320	2.922	0	50	CFAA	
O=S(=O)(Cc1nc2ccccc2[nH]1)c1ccccc1	3268148	KVUPWJMSALRLRJ-UHFFFAOYSA-N	272.329	2.537	0	50	CFAA	
CC(=O)[C@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCC3	4027213	VENCPYMMFDTSEL-JTQLQIEISA-N	272.300	2.638	0	50	CFAA	biogenic
CC1=C(C)C[C@H](C(=O)NC2CCCCC2)[C@@H](C(=O)O)C1	4651510	HJVULJCNZIKRHJ-KBPBESRZSA-N	279.380	2.883	0	50	CFAA	
Nc1ccc(CNc2ccnc(Cc3ccccc3)n2)cn1	225546251	MNFAETSPYBWPEU-UHFFFAOYSA-N	291.358	2.657	0	50	CFAA	
C[C@@H]1[C@@H]2CCCN2CCN1Cc1c(F)cccc1F	22078391	UNZAXWODHKWUBV-ABAIWWIYSA-N	266.335	2.633	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)C(=O)Cc1cc(C)no1	67842490	RWRXNFHOAKHCEH-CQSZACIVSA-N	273.336	2.530	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)NC[C@H]2CCCN(C)C2)c1	67691907	ALYPBJDEQPTRIX-QGZVFWFLSA-N	288.435	2.694	0	50	CFAA	
C[C@@H](Cc1cccs1)NCCC(=O)Nc1nccs1	65525923	LAAHIUCEUKVXLL-JTQLQIEISA-N	295.433	2.754	0	50	CFAA	
Cc1ccncc1CC(=O)N1CC=C(c2ccccc2)C1	1362692952	ACSWENSCIILFIQ-UHFFFAOYSA-N	278.355	2.858	0	50	CFAA	
O=C(Nc1cccnc1-c1ccc2c(c1)OCO2)C1CC1	67805454	ABKRZUGTGGFDNC-UHFFFAOYSA-N	282.299	2.826	0	50	CFAA	
Cc1ccc2nc(C)cc(C(=O)NCCc3cn[nH]c3)c2c1	77394119	OAIICZHDMPEPNF-UHFFFAOYSA-N	294.358	2.547	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cn1	142050278	SRJLMZDJRGRHOF-UHFFFAOYSA-N	295.386	2.661	0	50	CFAA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccn(C(F)F)n1	2776769	HSIHNMCKBYCHMD-UHFFFAOYSA-N	295.333	2.833	0	50	CFAA	
CCOC(=O)c1nccn1[C@H]1CCN(Cc2ccccc2)C1	71575365	DDUZWNLTDSSUEG-HNNXBMFYSA-N	299.374	2.507	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)c1cccc(Cl)c1Cl	122562219	NZTWKKWBAUVXMS-SECBINFHSA-N	287.190	2.817	0	50	CFAA	
C1=C(CNC[C@H]2CCO[C@@H]2c2ccccc2)COCC1	328627903	NDFHJZTYXLQRGR-IAGOWNOFSA-N	273.376	2.701	0	50	CFAA	
C[C@@H](c1cccc(-c2cnc(C(=O)O)cn2)c1)N1CCCC1	216434124	PAMMUKAHWIOPKM-LBPRGKRZSA-N	297.358	2.999	0	50	CFAA	
COC(=O)[C@@H](Cc1ccccc1)N(C)Cc1ccccc1	39023952	RUIJVHAHZJXWEU-QGZVFWFLSA-N	283.371	2.903	0	50	CFAA	
c1ccc(CN2CCC[C@@H](OCc3cccnc3)C2)nc1	72146190	YEAPWTMMUYDOGG-QGZVFWFLSA-N	283.375	2.658	0	50	CFAA	
Cc1n[nH]cc1CNC(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21	240707706	HPXWQBGUEUBYTL-SCDSUCTJSA-N	276.384	2.581	0	50	CFAA	
Cc1ccc2ncn([C@@H](C)Cc3ccccn3)c(=O)c2c1	43144657	YCZVXENKHBDZHF-ZDUSSCGKSA-N	279.343	2.904	0	50	CFAA	
CCn1ncc(CNC(=O)[C@H]2CCc3ccccc3C2)c1C	222310788	FTDFQXPIVSJOJN-INIZCTEOSA-N	297.402	2.633	0	50	CFAA	
CCCn1nccc1NC(=O)Cn1ccc2ccccc21	80348475	XVRXCPCYNFIVAE-UHFFFAOYSA-N	282.347	2.887	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)NCC2CCNCC2)cc1	428140377	FTPUXOHMWBVGBN-CYBMUJFWSA-N	292.448	2.591	0	50	CFAA	
CC(=O)c1ccc(-c2ccc(-c3nccn3C)nn2)s1	426546244	RWOMLEYDSMJVFA-UHFFFAOYSA-N	284.344	2.808	0	50	CFAA	
OCc1cc(-c2cccc3cccnc23)c(F)cn1	426442527	KSJXWIMBAWJONV-UHFFFAOYSA-N	254.264	2.928	0	50	CFAA	
COCc1nc(C)c(CNC(=O)c2cc(C)oc2C)s1	222961927	QQWNUAHMENUKPF-UHFFFAOYSA-N	294.376	2.738	0	50	CFAA	
Fc1ccc2c(c1)[C@H](N1CCO[C@@]3(CCCOC3)C1)CC2	285402991	UDMDKOPKZSYIRI-SJORKVTESA-N	291.366	2.694	0	50	CFAA	
CC1(C)CN(C(=O)c2cnc[nH]2)C[C@H]1c1ccccc1	336149524	IUJPGRMFYQESSK-ZDUSSCGKSA-N	269.348	2.676	0	50	CFAA	
CC(C)Oc1ccc(-c2ccc(C(N)=O)c(Cl)c2)nn1	97288714	JEYQOEZVNJFVEO-UHFFFAOYSA-N	291.738	2.683	0	50	CFAA	
Cn1nc(-c2nc([C@@H]3CCOC3)no2)cc1-c1ccccc1	96132340	GLSIKUBZQWVMJQ-GFCCVEGCSA-N	296.330	2.641	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1[C@@H]1[C@H]3O[C@@H](c4ccccc43)[C@@H]21	254711629	PHHDGDAANNLFCZ-QNILMXGZSA-N	270.328	2.850	0	50	CFAA	
C[C@@H]1CC(=O)c2c(nc3c(cnn3-c3ccccc3)c2N)C1	616591755	QRBYGVIIQDEYKB-JTQLQIEISA-N	292.342	2.768	0	50	CFAA	
Cc1ccc(OCCN)c(C(=O)NCC2=CCCCC2)c1	299779817	PROSDCONZOAJSI-UHFFFAOYSA-N	288.391	2.563	0	50	CFAA	
Cc1ccc2c(C)nc(N3CCC[C@H](C(=O)O)C3)nc2c1	299760668	QGPCAVAKTHYRAO-LBPRGKRZSA-N	285.347	2.548	0	50	CFAA	
C[C@H](NC(=O)Cc1ccc(CO)cc1)C1=CCCCC1	828823352	NLFVCJWIQNVDSM-ZDUSSCGKSA-N	273.376	2.727	0	50	CFAA	
CCCCS(=O)(=O)N[C@@H](CC)c1ccc(C)cn1	822880519	ZRBOHIQZKHXMKH-LBPRGKRZSA-N	270.398	2.561	0	50	CFAA	
Cc1cc(=O)oc(C)c1C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	685939796	OMMKZGKKDUPSHM-PYJNHQTQSA-N	289.375	2.811	0	50	CFAA	
C=CC(=O)Nc1cnn(-c2ccccc2)c1C(F)F	1336705653	NMKYOXUFJXSTQE-UHFFFAOYSA-N	263.247	2.934	0	50	CFAA	
CCc1cc(CC)nc(NCc2ccc3nc(O)[nH]c3c2)n1	1337933553	VVLILYZPPCMMEZ-UHFFFAOYSA-N	297.362	2.795	0	50	CFAA	
C[C@H]1CN(C(=O)CCc2ccsc2)C[C@]1(O)C1CCC1	1565515450	XVUHKQZIARQOEW-BLLLJJGKSA-N	293.432	2.690	0	50	CFAA	
CCc1ccc(NC(=O)N2CC[C@@H]3CC[C@@H](O)[C@@H]32)cc1F	626457459	PTGOZLDDVYBJHW-NILFDRSVSA-N	292.354	2.765	0	50	CFAA	
Cc1cncc(NC(=O)c2cnn(CC(C)C)c2C)c1	271153569	YBLUQKXNQOKJFU-UHFFFAOYSA-N	272.352	2.803	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)NC[C@H]2CC[C@H](O)C2)cc1F	191049635	PVGKNHIZZKUVRS-OBJOEFQTSA-N	294.370	2.655	0	50	CFAA	
CCOC(=O)[C@H](c1ccc(Cl)cc1)N(C(C)=O)C1CC1	192327869	ROTBGPICVNGXNH-AWEZNQCLSA-N	295.766	2.955	0	50	CFAA	
CC[C@@H]1CCCN(c2nc(OC)cc(OC)n2)CC1	561228143	LQYGMXKEXKMTKG-LLVKDONJSA-N	265.357	2.510	0	50	CFAA	
COC1CCN(Cc2cccc(OC3CC3)c2F)CC1	667491686	BZNURSFLAOBCHZ-UHFFFAOYSA-N	279.355	2.978	0	50	CFAA	
O[C@@H](CNCc1ccc2cnccc2c1)Cc1ccccc1	673609465	CMCOQORIAGJAKS-LJQANCHMSA-N	292.382	2.928	0	50	CFAA	
CCc1ccc2occ(C(=O)NCCCOCOC)c2c1	585087800	SBSSLPFISFTONR-UHFFFAOYSA-N	291.347	2.736	0	50	CFAA	
COc1ccc(-c2noc([C@@H]3CCc4cncn4C3)n2)cc1	585133795	VWKCUTDCCDDTTB-GFCCVEGCSA-N	296.330	2.672	0	50	CFAA	
Cc1nc(N2CCC[C@H](N(C)C)C2)ccc1Cl	1165039527	NDDKRHSIBWUACK-NSHDSACASA-N	253.777	2.574	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1	100795586	WNICCAJEALDAAW-VTPLQMEGSA-N	273.332	2.680	0	50	CFAA	
CN(CCN(C)C1CCCC1)c1ncccc1F	1506405794	WVSXCIWEAOKKEP-UHFFFAOYSA-N	251.349	2.531	0	50	CFAA	
COC(=O)CCCc1nc(C2CCOCC2)cs1	252517072	ZHSRXARIPNCVPR-UHFFFAOYSA-N	269.366	2.533	0	50	CFAA	
CN(CCOc1ccccc1)Cc1nc(CC2CC2)no1	11873590	QZAUYTFEAKCBLA-UHFFFAOYSA-N	287.363	2.533	0	50	CFAA	
CC(C)C(=O)N[C@H]1CCCN(C2CCCCCC2)C1	12058377	QABVNSSMKYPCMR-AWEZNQCLSA-N	266.429	2.946	0	50	CFAA	
CNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1	15356895	QDFUXGSTSOTUSE-UHFFFAOYSA-N	285.343	2.756	0	50	CFAA	
CCCc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cs1	16604637	MSIKOUHZMXMYAO-GHMZBOCLSA-N	267.394	2.950	0	50	CFAA	
CCc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)cs1	16605095	VUCBHSLCLJWNPE-AOOOYVTPSA-N	253.367	2.560	0	50	CFAA	
c1ccc2c(c1)nnn2CSCn1nnc2ccccc21	406758	YYFGDQXXCSETIZ-UHFFFAOYSA-N	296.359	2.524	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1cc(F)cc(F)c1	4814495	NXZQNPZDEZFLPC-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
COc1ccc(CCNC(=O)CCc2ccccc2)cc1	6181865	JNJDHGFMTIKFSI-UHFFFAOYSA-N	283.371	2.987	0	50	CFAA	
c1cc2c(c(-n3ccnc3-c3cnsc3)c1)CCO2	1857685125	PEBGNAJIQHVLPA-UHFFFAOYSA-N	269.329	2.931	0	50	CFAA	
CC(C)n1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)n1	230054774	LOHWDIDTONVMCO-QEJZJMRPSA-N	291.395	2.682	0	50	CFAA	
CCCC1(CNC(=O)c2cccc3c2OCCO3)CC1	152059971	RLMYWSBZOFEQBS-UHFFFAOYSA-N	275.348	2.768	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)C[C@@H]1CCCCO1	263239236	DNQAVUBHAFOABQ-LBPRGKRZSA-N	291.347	2.899	0	50	CFAA	
O=C(COc1ccc(F)c(F)c1)N[C@@H]1C[C@H]1c1ccco1	822853265	ARQHRKCQGQJCDT-ZWNOBZJWSA-N	293.269	2.609	0	50	CFAA	
NC(=O)c1cccc(-c2ccc(C[C@H]3CCCN3)cc2)c1F	863717085	OPTSZJFHOWWYLS-CQSZACIVSA-N	298.361	2.886	0	50	CFAA	
Cc1c(C(=O)NC2CC2)[nH]c2cc(F)cc(F)c12	1875288664	ULSMNVOJMVOWKW-UHFFFAOYSA-N	250.248	2.647	0	50	CFAA	
NC1(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)CCCCC1	170048006	GHETVOZRGONORR-LSDHHAIUSA-N	272.392	2.568	0	50	CFAA	
Cc1nc(C2CCN(CC3=CCCCC3)CC2)n[nH]1	670457992	IAMBIFIKMSPMGM-UHFFFAOYSA-N	260.385	2.793	0	50	CFAA	
c1ccc(NNc2nncc(-c3ccccc3)n2)cc1	434469	LXHCWFIDIUBYKQ-UHFFFAOYSA-N	263.304	2.978	0	50	CFAA	
Cc1cnc(Nc2cccc3ncncc23)nc1N(C)C	2100534757	XJXCDMURQHVOSR-UHFFFAOYSA-N	280.335	2.538	0	50	CFAA	
O=C(Nc1nccc(C2CCC2)n1)Nc1c[nH]nc1C1CC1	2325781896	AEVADHZGFKVPPF-UHFFFAOYSA-N	298.350	2.989	0	50	CFAA	
CCOc1ccc(-c2ncn(-c3ccccn3)n2)cc1	2325818176	CSSQSVJXFDBXKF-UHFFFAOYSA-N	266.304	2.728	0	50	CFAA	
CC(C)c1ccc(C(C)(C)C)cc1S(N)(=O)=O	190345	WCSXVMWFNUCPQW-UHFFFAOYSA-N	255.383	2.755	0	50	CFAA	
Cc1ccc([C@@H]2NC(N)=Nc3nc4ccccc4n32)s1	1408244	UQNQKBYHVFARND-GFCCVEGCSA-N	283.360	2.503	0	50	CFAA	
CCc1ccc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3N(C)C)o1	102856124	KADGPOLDMGECIP-VIKVFOODSA-N	262.397	2.614	0	50	CFAA	
CC(C)C[C@@H](CN(C)C)NC(=O)C1=CCCCC1	225478612	DSZWWIIHECDBGW-AWEZNQCLSA-N	252.402	2.579	0	50	CFAA	
O=C(CCCc1nc(-c2ccco2)no1)Nc1cccnc1	9669056	KFZCNNQFPBDFPA-UHFFFAOYSA-N	298.302	2.686	0	50	CFAA	
CCNCc1ccccc1NC(=O)[C@H]1COc2ccccc21	113768949	LTSHMSRHPRMIJY-HNNXBMFYSA-N	296.370	2.911	0	50	CFAA	
CCC(CC)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1	59740862	QUXDWPSRGAOMRS-GFCCVEGCSA-N	282.428	2.576	0	50	CFAA	
Cc1ccc2oc(C(=O)NCc3cnn(C)c3)c(C)c2c1	28293470	WWZTUBHUGLETHR-UHFFFAOYSA-N	283.331	2.713	0	50	CFAA	
OCCCN1CCc2onc(-c3ccc(Cl)cc3)c2C1	67712868	RHRSAYJPECDJHE-UHFFFAOYSA-N	292.766	2.736	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC2(CC2)C[C@H]1C(=O)O	1535542697	KBQYPUNPDMBPCR-ZJUUUORDSA-N	269.341	2.545	0	50	CFAA	
CC(C)=CC(=O)NCC[C@H]1CCCN(Cc2ccco2)C1	67562977	HOONCNTYGHBPHH-OAHLLOKOSA-N	290.407	2.964	0	50	CFAA	
Cc1nnc(C(=O)N(C)C[C@@]2(c3ccccc3)CC2(C)C)o1	67818657	KSAIMENDBZNMHF-QGZVFWFLSA-N	299.374	2.818	0	50	CFAA	
Cc1cc(C)cc(OCn2ccc(C(=O)N3CCCC3)n2)c1	2799733	JJJHGCBVVURNMU-UHFFFAOYSA-N	299.374	2.772	0	50	CFAA	
CO[C@@H]1CCC[C@@H]1NC(=O)c1sccc1OC(F)F	252494124	NLUSTQPVSVTUSC-JGVFFNPUSA-N	291.319	2.647	0	50	CFAA	
COc1ccc(-c2cnccn2)c(-n2nc(C)cc2C)c1	32587197	CSZICHLAFAEAQF-UHFFFAOYSA-N	280.331	2.955	0	50	CFAA	
CCn1cc(CN(C)Cc2nc3c(C)cccc3[nH]2)cn1	215934958	BQYCZRFQZGPRNZ-UHFFFAOYSA-N	283.379	2.720	0	50	CFAA	
Cc1nc(-c2ccc(C(=O)NC3(C(C)C)CC3)cc2)n[nH]1	357201129	QULVTCJTQHSKNG-UHFFFAOYSA-N	284.363	2.699	0	50	CFAA	
CC[C@@H](NC(=O)C(=O)NCc1ccccc1)c1ccccc1	170608122	KAERMDNGGAZXET-MRXNPFEDSA-N	296.370	2.570	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)Nc1nc2c(s1)CCC2	130966636	RQAMQSAHPSIISB-ZETCQYMHSA-N	290.392	2.714	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@H]1CC[C@H](N)C1	262622578	JHDPNAAEIZHWGS-SYAUCNOPSA-N	272.392	2.518	0	50	CFAA	
CCn1ccnc1CNC(=O)CCCc1ccc(F)cc1	220455483	LEWUDTVGVUFCRR-UHFFFAOYSA-N	289.354	2.681	0	50	CFAA	
Cc1ccnc(C[C@@H]2CC(=O)N(c3ccccc3)C2)c1	223030777	LKUHUPUCNVILIH-CQSZACIVSA-N	266.344	2.986	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1ccn(C)c1C	426409235	XQKIVWJUYXUPOO-OAHLLOKOSA-N	271.364	2.952	0	50	CFAA	
CN[C@H]1C[C@@H]2CCC[C@H](C1)N2C(=O)OCc1ccccc1	328578055	QXNYDGDGCRFDBF-PHZGNYQRSA-N	288.391	2.928	0	50	CFAA	
COc1cc(C)sc1-c1nc([C@H]2CCOC2)no1	96149533	PUGFFROHSMLZHS-QMMMGPOBSA-N	266.322	2.619	0	50	CFAA	
O=Cc1ccc(Br)nc1C(F)(F)F	238580610	OEKGVFMSTNZDEP-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
CCc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1	238997486	AJLDQVGBHHPEKY-NQLMQOPMSA-N	293.366	2.807	0	50	CFAA	
COCCCN1C[C@](C)(c2ccccc2)CCC1=O	91563467	XLODZZULZGBSLO-MRXNPFEDSA-N	261.365	2.603	0	50	CFAA	
Cc1noc(C)c1CN(C)C[C@@H]1CC(c2ccccc2)=NO1	244641240	GLXWJOSPGWYJOT-HNNXBMFYSA-N	299.374	2.916	0	50	CFAA	
CCO[C@@H]1C[C@H]1C(=O)N1CC2(CCC2)[C@H]1c1ccncc1	621165736	AOGCIGZOFVOJRC-RBSFLKMASA-N	286.375	2.560	0	50	CFAA	
CCOC(C)(C)C(=O)Nc1cnn(Cc2ccccc2)c1	630785418	GRUOOBLILBXZAE-UHFFFAOYSA-N	287.363	2.685	0	50	CFAA	
O=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1cncc(F)c1	299801006	XOVSPPBBSXASTA-VWYCJHECSA-N	261.300	2.554	0	50	CFAA	
CCOC(=O)[C@@H](CC)SCc1cc(Cl)n(C)n1	863309092	POCQRMKNPFZVTF-SECBINFHSA-N	276.789	2.648	0	50	CFAA	
C/C(=C\C(=O)N1CCCC[C@H]1CN)c1cccc(F)c1	269161686	BQVZIGXVPWVFPR-RZXPCSSPSA-N	276.355	2.569	0	50	CFAA	
COC1(C)CCN(C(=O)NCc2ccc(F)cc2F)CC1	271697699	MVYGOKFMXJZDBN-UHFFFAOYSA-N	298.333	2.675	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@@H](NC/C=C/c2ccccc2)CCO1	275420927	DRMZSAFMADPQAQ-WIVVLVHASA-N	297.402	2.943	0	50	CFAA	
Cc1ccc([C@@H](O)COc2ccc3c(c2)NC(=O)CC3)cc1	187353670	XKGVISIAEUEJFT-KRWDZBQOSA-N	297.354	2.992	0	50	CFAA	
COc1ccc(CSc2nccn(C)c2=O)cc1Cl	189768747	ZSCUFHGZBIVZDG-UHFFFAOYSA-N	296.779	2.735	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)N1CCC[C@@]2(CCNC2)C1	564463108	ORZZVLYFMPDLFS-SFHVURJKSA-N	297.402	2.692	0	50	CFAA	
CC(C)(C)c1noc(CN2CSCCSC2)n1	1616038077	SJFFQNUCIWHVRG-UHFFFAOYSA-N	273.427	2.564	0	50	CFAA	
Cn1ccnc1CN1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529118646	NQOKXOBIFGJOED-DLBZAZTESA-N	297.402	2.772	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N(CC(=O)O)CC1CC1	235738439	VVESXFJPUJKUDK-UHFFFAOYSA-N	281.739	2.585	0	50	CFAA	
CCN(C[C@@H]1CCOC1)C[C@@H](O)c1cc(C)ccc1C	229836498	PNELGSQDNINNPI-DOTOQJQBSA-N	277.408	2.695	0	50	CFAA	
Oc1ccc(-c2nnc3n2Cc2ccccc2OC3)cc1	1772805091	YIVKZBDNZIXFKW-UHFFFAOYSA-N	279.299	2.591	0	50	CFAA	
Cc1ccc(C)c(OC[C@@H](O)CNC2CCCC2)c1	5050316	KCOMMXRZITWHOL-HNNXBMFYSA-N	263.381	2.575	0	50	CFAA	
C[C@H]1CN(C(=O)CSCc2ccccc2)C[C@@H](C)O1	12417894	LWILKIRVYWGVMH-BETUJISGSA-N	279.405	2.556	0	50	CFAA	
Cc1ccc(C(=O)NC2CCN(C(C)C)CC2)s1	12918467	ZDBBOBPTCCEMQD-UHFFFAOYSA-N	266.410	2.659	0	50	CFAA	
CCN1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1	16603426	DECQGZNTQKOCKL-UHFFFAOYSA-N	292.448	2.795	0	50	CFAA	
CSc1ccccc1C(=O)NCc1cccnc1	1050775	HJMWTVLICVUWSX-UHFFFAOYSA-N	258.346	2.734	0	50	CFAA	
CC[C@H](C)N1CCN(C(=O)c2cccc(Cl)c2)CC1	447899	OJCGXJFLBNZNNN-LBPRGKRZSA-N	280.799	2.896	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CCCOc1ccccc1	1695093	IDTXXTLDITWTDQ-UHFFFAOYSA-N	281.311	2.752	0	50	CFAA	
CC[C@](C)(NC(=O)c1ccc(C(=O)O)cc1F)C1CC1	630313004	DHOGKXIWERUDSV-HNNXBMFYSA-N	279.311	2.832	0	50	CFAA	
C[C@@H]1C(O)=NCCCN1C(=O)c1ccc(-c2cnco2)cc1	329979572	JVMACMSVKORQCT-LLVKDONJSA-N	299.330	2.533	0	50	CFAA	
Cc1oncc1CN1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1	334483694	YPXIJCWIIFKHQA-WFASDCNBSA-N	294.301	2.569	0	50	CFAA	
CC(C)n1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)n1	246810157	LOHWDIDTONVMCO-SNPRPXQTSA-N	291.395	2.682	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)[C@@H](C)OCC1CC1)CCO2	585082347	GXKRZKIFORNTIF-CYBMUJFWSA-N	289.375	2.531	0	50	CFAA	
N[C@@H](C(=O)Nc1ccc2n[nH]cc2c1)C1CCCCCC1	912028860	HLDPCQSGEIPTCQ-OAHLLOKOSA-N	286.379	2.799	0	50	CFAA	
O=C(Nc1cnsc1)N1CC[C@@H](C2CCC2)C1	1875271574	ACHFTHRODYRMMU-SNVBAGLBSA-N	251.355	2.797	0	50	CFAA	
O=C(Nc1cccc(Cn2ccnc2)c1)N1CCC[C@@H]2C[C@@H]21	1875257604	LLRSTAQOXXSYRA-ZBFHGGJFSA-N	296.374	2.948	0	50	CFAA	
COC(=O)/C=C/CNC(=O)c1cc2c(C3CC3)cccc2[nH]1	1875273041	ZAGVCQZINTWBGQ-ZZXKWVIFSA-N	298.342	2.504	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cnn(CCC(C)C)c2C)[nH]1	1875268315	RTVBCBBEFVQSNC-UHFFFAOYSA-N	289.383	2.830	0	50	CFAA	
C[C@@H](NCCc1ccc2[nH]ccc2c1)c1cnc[nH]1	1875285447	NKWSZTOZVIPFHG-LLVKDONJSA-N	254.337	2.784	0	50	CFAA	
CCOC12CC(C1)N(C(=O)c1ccnc3cc(C)ccc13)C2	1875325870	VYOOEBWQCBXXDW-UHFFFAOYSA-N	296.370	2.937	0	50	CFAA	
O=C1Nc2ccccc2CC[C@H]1N1CCCCCC1	252483149	DWBHRWYUFQMUGH-OAHLLOKOSA-N	258.365	2.816	0	50	CFAA	
C[C@H](CN(C(=O)c1ccsc1Cl)C1CC1)C(=O)O	668281490	XAEFEJBGSVAFKV-SSDOTTSWSA-N	287.768	2.727	0	50	CFAA	
Cc1cc(C)cc(C(=O)NCc2[nH]c(C)nc2C)c1	724672622	GHNNTBFCYCSAHU-UHFFFAOYSA-N	257.337	2.573	0	50	CFAA	
CCO[C@H]1C(=O)c2c(C)nn(-c3ccccn3)c2CC1(C)C	2080385642	URLVIZAXCVSTOY-INIZCTEOSA-N	299.374	2.746	0	50	CFAA	
CN(C[C@H]1OCc2ccccc21)c1ncnc2[nH]ccc12	2325805922	DUMWVHPAJOUOKI-CQSZACIVSA-N	280.331	2.666	0	50	CFAA	
CCOC(=O)c1c(N)n(C2CC2)c2nc3ccccc3nc12	90141	FROQQMZUFAYUPY-UHFFFAOYSA-N	296.330	2.678	0	50	CFAA	
CCOC(=O)Nc1cc(OC)c(Cl)cc1OC	116417	IQUUCGXINYNRRH-UHFFFAOYSA-N	259.689	2.926	0	50	CFAA	
CCCCn1c(NC(=O)c2cn(C)cn2)nc2ccccc21	2356169365	ZJXZRDZYXVBUOR-UHFFFAOYSA-N	297.362	2.822	0	50	CFAA	
Cc1cccc(-c2noc([C@@H](C)NC(=O)C(C)C)n2)c1	4998318	NOMZCSSXLBXKFX-LLVKDONJSA-N	273.336	2.878	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)CC(C1CC1)C1CC1	248127627	MHFLVTBMBZGDNI-DLBZAZTESA-N	290.451	2.898	0	50	CFAA	
Cc1cc(F)cc(C(=O)NCCCCCC(=O)O)c1	135180157	YIUAPKPEMDSCLZ-UHFFFAOYSA-N	267.300	2.509	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N(C)c2ccccc2)c1	10287396	CAWONTSEUCOBIZ-UHFFFAOYSA-N	275.373	2.961	0	50	CFAA	
CCc1cc(NCc2cnc3c(c2)CCC3)nc(N(C)C)n1	65394011	PUBRCDUTHSAPEU-UHFFFAOYSA-N	297.406	2.601	0	50	CFAA	
C/C=C(\C)CN(C)C[C@H]1CC(=O)N(C2CCCC2)C1	65533740	FPCLNJWFVYDYSQ-QJIMOZNHSA-N	264.413	2.676	0	50	CFAA	
CC(C)n1cc(C(=O)O)c(=O)c2cc(Cl)ccc21	20131713	VPFREBLZTLGIQC-UHFFFAOYSA-N	265.696	2.934	0	50	CFAA	
c1cnc(-c2noc(-c3ccccc3-c3ncc[nH]3)n2)nc1	20866977	BJVXUZMJVWUMDB-UHFFFAOYSA-N	290.286	2.584	0	50	CFAA	
CC1(C)CNC(=O)c2nc(CCCc3ccccc3)[nH]c2C1	65397469	YECTZZFEVCEEMV-UHFFFAOYSA-N	297.402	2.897	0	50	CFAA	
O=C(CCCC(=O)N1CCCCCC1)N1CCCCCC1	5224169	CYRNPXDYFWVJDH-UHFFFAOYSA-N	294.439	2.962	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@@H](C)[S@](=O)CC2)c(F)c1	253426116	YBNZBSQMDAWRRZ-BIBXISHDSA-N	298.383	2.509	0	50	CFAA	
COc1cc(-c2nccnc2N2CCCC2)c(Cl)cn1	215858487	BPRIJYQSSOHAPG-UHFFFAOYSA-N	290.754	2.801	0	50	CFAA	
CC(C)C(=O)N1CCC(N[C@@H]2CCCc3occc32)CC1	122189382	IGPWUGMXAMYXEV-OAHLLOKOSA-N	290.407	2.894	0	50	CFAA	
CN(CCc1nc2ccc(Cl)cc2[nH]1)C[C@H]1CCOC1	216309282	RWAMNZWMNMGGQY-LLVKDONJSA-N	293.798	2.727	0	50	CFAA	
CCc1nsc(N2CCC[C@H]2c2cccnc2)n1	370205968	HQJNJPKKUDCIAE-NSHDSACASA-N	260.366	2.837	0	50	CFAA	
C[C@@H](c1ccon1)N(C)Cc1cnc(-c2ccco2)nc1	215498765	BPIKVJSTXHQBOS-NSHDSACASA-N	284.319	2.918	0	50	CFAA	
CCCn1ncc(CN(C)Cc2cc(C)no2)c1C	215800935	HLDFKUKLUZJTDS-UHFFFAOYSA-N	262.357	2.530	0	50	CFAA	
O=C(O)CCN1CCC[C@H](CCc2cccc(F)c2)C1	72146755	NYUDXVZPOOUBMW-CQSZACIVSA-N	279.355	2.945	0	50	CFAA	
CN(CC(=O)NCCCOC1CCCCC1)C1CCCC1	194005377	CXDCRWZPCQRFBA-UHFFFAOYSA-N	296.455	2.716	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N3[C@H]4CC[C@@H]3CNC4)c(C)c2c1	92062486	UAHXGQCAJFIHJQ-OKILXGFUSA-N	297.402	2.670	0	50	CFAA	
Cc1nc(N[C@@H](C)Cc2ncccc2C)c2c(C)noc2n1	95387513	HNCGOYYSRXMOST-JTQLQIEISA-N	297.362	2.981	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(CC2CCOCC2)C1	91934486	KCZAVUNIKCHBGW-KRWDZBQOSA-N	281.440	2.844	0	50	CFAA	
CCCc1nnc(N2CCC([C@@H](C)COC)CC2)o1	95389386	FLYKBXRKDOUPSC-NSHDSACASA-N	267.373	2.521	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1nc(-c2ccccc2)[nH]c1C	97480164	UDTCMHKQNPZWGV-CQSZACIVSA-N	299.374	2.636	0	50	CFAA	
CCCC1(CNC(=O)C2(COC)CCC2)CCC1	339909599	YARSGYWFHUTOMW-UHFFFAOYSA-N	253.386	2.890	0	50	CFAA	
COC(=O)c1ccc2c(c1)CC[C@@H](C(F)(F)F)N2	230529567	OOKKEOHFLGJDDE-JTQLQIEISA-N	259.227	2.762	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@@H](c1cccs1)[C@H]1C[C@@H](O)C1	244794591	QPPUBYJEJCAAGE-UHIISALHSA-N	290.388	2.627	0	50	CFAA	
Cc1ccc(CN2CCC[C@H](n3cncn3)C2)cc1C	179468766	CGQMFUISWZMSLZ-INIZCTEOSA-N	270.380	2.732	0	50	CFAA	
CO[C@@H]1CCCN(Cc2cn(C)nc2-c2ccccc2)C1	179750247	CTJVUJNYHRCGNZ-MRXNPFEDSA-N	285.391	2.698	0	50	CFAA	
Cc1ccc([C@@H]2CCCCN2C(=O)Cc2ccn(C)n2)o1	181540869	IVMWCZGXBSKJEW-AWEZNQCLSA-N	287.363	2.618	0	50	CFAA	
Cc1cccc(C2(NC(=O)C3(Cn4ccnc4)CC3)CC2)c1	534676311	MQLPEQNAZHTXEH-UHFFFAOYSA-N	295.386	2.777	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)CCc1n[nH]c(C)c1C	534660444	IBMKNFUTMZPPND-ZDUSSCGKSA-N	286.379	2.540	0	50	CFAA	
Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1Br	164803443	DXFXOEDDNYAVFI-DTWKUNHWSA-N	255.111	2.946	0	50	CFAA	
CC1(C)CC[C@H](N2CCN(C(=O)C3CCC3)CC2)C1	1258608156	ZKIADDYSGJKANL-AWEZNQCLSA-N	264.413	2.509	0	50	CFAA	
Cc1cc(C)n2nc(C)c(-c3n[nH]c(CC(C)C)n3)c2n1	821471590	DIJSRLFTCYBUQT-UHFFFAOYSA-N	284.367	2.638	0	50	CFAA	
CCc1nnc(CN(C)C(=O)c2sccc2Cl)o1	584903118	ZQQCYUWNJHBDMA-UHFFFAOYSA-N	285.756	2.619	0	50	CFAA	
O=C(C1CC=CC1)N1CCN(c2ccc(F)cc2F)CC1	584888456	HCMHYBBIDAFRQW-UHFFFAOYSA-N	292.329	2.580	0	50	CFAA	
Clc1cc(CNCc2cncs2)cc2c1OCCO2	133049519	MGAHKKZTQWUFKC-UHFFFAOYSA-N	296.779	2.858	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccc(C=O)cc2)c1	95495662	JFPYZQNCZACZID-UHFFFAOYSA-N	253.301	2.916	0	50	CFAA	in-vitro
C[C@H](CCN1CCC[C@@H](S(C)(=O)=O)C1)c1ccccc1	278499333	NGHNZZFELNBHNY-GDBMZVCRSA-N	295.448	2.689	0	50	CFAA	
CC1(C)CC[C@@H](C(=O)Nc2ncccc2Cl)O1	278740423	LPUNAZNIJRFWMT-VIFPVBQESA-N	254.717	2.631	0	50	CFAA	
Cc1ccc(NC(=O)Nc2ccn(CC(F)(F)F)n2)nc1	192265299	MFUFXKHRRYZXSJ-UHFFFAOYSA-N	299.256	2.793	0	50	CFAA	
COc1cccc(Cl)c1CC(=O)OC1CCOCC1	193025981	YNRNBPNBBWUQFA-UHFFFAOYSA-N	284.739	2.613	0	50	CFAA	
Cc1cc(CNc2ncnc3onc(C)c23)ccc1F	193384767	NLVGIPLGQIRBJL-UHFFFAOYSA-N	272.283	2.986	0	50	CFAA	
Cc1cnn(CCC(=O)Nc2c(C)cc(C)nc2C)c1	194410476	YQWUEORTJHFZIG-UHFFFAOYSA-N	272.352	2.541	0	50	CFAA	
CC1(C)C(=O)[C@@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21	687816789	NTAHVHTYQUVXEG-OLZOCXBDSA-N	273.332	2.623	0	50	CFAA	
Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1	359797	GIQVPLUFHKCRLM-UHFFFAOYSA-N	293.417	2.593	0	50	CFAA	
CSc1nc(N)cc(N[C@H](C)Cc2cccc(C)n2)n1	1506397243	ALSYFFFXKLBSHG-SNVBAGLBSA-N	289.408	2.527	0	50	CFAA	
CC(C)c1cnc(Cn2cnc3ccsc3c2=O)o1	700800139	DTZQDXJGJITAIH-UHFFFAOYSA-N	275.333	2.618	0	50	CFAA	
NC1CCC2(CC1)C[C@@H]2C(=O)N1CCCC(F)(F)CC1	1615545654	HDMHROZSQFJCPS-MBHSVXNSSA-N	286.366	2.542	0	50	CFAA	
CC(C)n1cc[n+](CCCCC[n+]2ccn(C(C)C)c2)c1	1775975030	BFRKSIGPUDODPW-UHFFFAOYSA-N	290.455	2.897	0	50	CFAA	
COc1ccc(-n2ccnc2CN2C[C@@H]3C[C@]3(C)C2)cc1	1772809041	KPCBMHYSHXAIEW-SUMWQHHRSA-N	283.375	2.723	0	50	CFAA	
O[C@@]1(c2cc3ccccc3cn2)COc2ccccc2O1	13223699	JVYUBGNSKNNIJM-KRWDZBQOSA-N	279.295	2.851	0	50	CFAA	
CCOc1ccc(NC(=S)N2C[C@H](C)O[C@H](C)C2)cc1	18178615	MBHPXTNYWRCQNE-TXEJJXNPSA-N	294.420	2.891	0	50	CFAA	
C[C@@H](Cc1ccccn1)NC(=O)Cc1noc2ccccc12	19111021	DCVJYVUJXZNNJG-LBPRGKRZSA-N	295.342	2.513	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1	19606676	KUWWVEPGBQPRHH-UHFFFAOYSA-N	294.398	2.953	0	50	CFAA	
COc1cccc(CC(=O)NCc2ccsc2)c1	19774046	HMZMNHPMULJPGJ-UHFFFAOYSA-N	261.346	2.616	0	50	CFAA	
Cc1cc(CN2CCOCC2)cc(C(C)(C)C)c1O	19892837	NEXDPQSALYOYQZ-UHFFFAOYSA-N	263.381	2.830	0	50	CFAA	
CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1	2180619	JUAZECOXJLFJHX-MDZDMXLPSA-N	285.343	2.968	0	50	CFAA	
Cc1ccc(C(=O)NCC(=O)NC2CCCCCC2)cc1	6703483	QGPORUNKAODZSH-UHFFFAOYSA-N	288.391	2.564	0	50	CFAA	
CC(C)(C)c1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)no1	6731289	NEDYCXBBXAJTBT-VHSXEESVSA-N	292.335	2.578	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)CC1	6741674	XZZXTDQZTLVQBF-UHFFFAOYSA-N	294.782	2.845	0	50	CFAA	
CNc1cncc(-c2ccc(-c3cn[nH]c3)cc2)n1	1875247312	ZNBUKCQKNAKZJA-UHFFFAOYSA-N	251.293	2.575	0	50	CFAA	
Cc1ccc2cc(C(=O)N[C@H](C)CC(C)(C)O)ccc2n1	332728203	QMQQQGCJUYZQFD-GFCCVEGCSA-N	286.375	2.823	0	50	CFAA	
COc1ccc(-c2ncncc2Br)cc1	15021216	PMJDLHCYVVWSTG-UHFFFAOYSA-N	265.110	2.915	0	50	CFAA	in-vitro
COc1c(C)cc(C)cc1CN1C[C@@H]2CC[C@H]1CN(C)C2	248118755	JHWIJZAMTWXWAE-WBVHZDCISA-N	288.435	2.838	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1cccc(F)c1	476806	AGPOTOZZCGLQLN-UHFFFAOYSA-N	279.292	2.926	0	50	CFAA	
O=C(C[C@H]1CCCC1(F)F)N(C1CCNCC1)C1CC1	911675813	DNTSGDRZPWMMER-LLVKDONJSA-N	286.366	2.555	0	50	CFAA	
CC1=CC2(CCN(C[C@H]3CCCCO3)CC2)OCC1	1704300518	WWGCBTHHPXFORZ-OAHLLOKOSA-N	265.397	2.757	0	50	CFAA	
C[C@@H]1SCCN(C(=O)C2SCCCS2)[C@H]1C	841123304	ZUEMDHJTOLSZFX-IUCAKERBSA-N	277.480	2.535	0	50	CFAA	
O=C(c1ccc2c(c1)CCN2)N1CCc2c(F)cccc2C1	844204456	OHVKRKJIHGJOJZ-UHFFFAOYSA-N	296.345	2.992	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC12CCC(C(=O)O)CC2	1857778145	GTLWIWJOAIQIBA-XIRUVYRFSA-N	269.341	2.545	0	50	CFAA	
CCOc1ccc(-c2nnc3n2CCCC3)cc1OC	863967249	OICLVPGAXWFZNF-UHFFFAOYSA-N	273.336	2.689	0	50	CFAA	
c1ccc(-n2ccc(CNC3CC4(CCOCC4)C3)n2)cc1	1875267208	BVVPZPANRKUWHC-UHFFFAOYSA-N	297.402	2.921	0	50	CFAA	
COc1cc2c(cc1F)N(C(=O)NCC1CC1)CCC2	1875304923	ZKWNWWSKQLMGLU-UHFFFAOYSA-N	278.327	2.707	0	50	CFAA	
CCc1cnc(CN(C)Cc2[nH]c(C)nc2C)s1	887268155	DGQPHRVGOICHOA-UHFFFAOYSA-N	264.398	2.677	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(C(=O)O)o1	262283519	ZXDCOTPLHFIZNA-GMTAPVOTSA-N	277.320	2.771	0	50	CFAA	
Cc1cccc(C(=O)N2CC[C@H](CO)C[C@@H]2C)c1C	291997026	XGHUOYGAOWJDJC-JSGCOSHPSA-N	261.365	2.536	0	50	CFAA	
CCc1csc(CNC2CSCCSC2)n1	823542485	HKNBXUPJBBUPFU-UHFFFAOYSA-N	274.480	2.644	0	50	CFAA	
CN(C[C@@H]1CC=CCC1)C(=O)c1cc2c(ccn2C)[nH]1	2325773531	RAGARQYBTRISKQ-GFCCVEGCSA-N	271.364	2.935	0	50	CFAA	
COc1ccc(C)nc1CN1Cc2cccc(C(=O)O)c2C1	2325787357	VIUSKXFJUACJLA-UHFFFAOYSA-N	298.342	2.613	0	50	CFAA	
Cc1nn2c(c1-c1nc(=Nc3ccccc3)[nH]o1)CCCC2	2325801650	QNWVGHQFNUJSQE-UHFFFAOYSA-N	295.346	2.743	0	50	CFAA	
CCOc1ccccc1C(=O)n1cc(Cl)cn1	53511	JQJSTHDWNHDNMZ-UHFFFAOYSA-N	250.685	2.624	0	50	CFAA	
CN(C)c1ccc(C(=O)[C@H](O)c2ccccc2)cc1	57149	SOLBSNQBVLAREX-OAHLLOKOSA-N	255.317	2.669	0	50	CFAA	
CCSc1nnc2c(n1)O[C@@H](C)Nc1ccccc1-2	86167	APEIAUZVEANTJK-QMMMGPOBSA-N	274.349	2.801	0	50	CFAA	
Cc1cccc(C(=O)NCCc2nc3ccccc3[nH]2)c1	128837	WEKDMJNWYYYARY-UHFFFAOYSA-N	279.343	2.844	0	50	CFAA	
Cc1cc(NC(=O)c2ccc(Br)o2)no1	478301	RSQZXOFVURQUAP-UHFFFAOYSA-N	271.070	2.591	0	50	CFAA	
Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F	2576106	HSCFLKMJUGBEEQ-UHFFFAOYSA-N	259.149	2.581	0	50	CFAA	
CCOc1ccc(-c2nnc(N)s2)c(OCC)c1	4234714	GBEGUKWTZHDMAL-UHFFFAOYSA-N	265.338	2.585	0	50	CFAA	
COCCn1ccnc1-c1[nH]cnc1-c1ccccc1	65399277	VVYUXPMQTATSOG-UHFFFAOYSA-N	268.320	2.587	0	50	CFAA	
CCc1nccn1-c1ccc2[nH]c(C)cc(=O)c2c1	65535900	YGAFMCYQHWMKSB-UHFFFAOYSA-N	253.305	2.585	0	50	CFAA	
CCn1cncc1Cn1cc(C[C@@H](C)c2ccccc2)nn1	67473287	UVHSGIGHDBLHDA-CQSZACIVSA-N	295.390	2.889	0	50	CFAA	
CN(CCn1ccc2ccccc21)Cc1ccc(CO)o1	65406425	CKNZTOCSFNHKMC-UHFFFAOYSA-N	284.359	2.859	0	50	CFAA	
CNc1nc(C)c(-c2nc(Cc3cccnc3)no2)s1	20452657	WXWKFKATLSRPNA-UHFFFAOYSA-N	287.348	2.529	0	50	CFAA	
CN(C)CCN1C[C@@H]2CCc3[nH]c4ccccc4c3[C@@H]2C1	22023368	XRNHNPCQILWJPN-DZGCQCFKSA-N	283.419	2.691	0	50	CFAA	
CCCOc1ccc(OCCCCN2CCOCC2)cc1	20639773	LZGPEKZECLZZCO-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
Cc1cc(Cn2ccsc2=N)c2ncccc2c1	334157750	ZDWXUWWTIMZCGG-UHFFFAOYSA-N	255.346	2.934	0	50	CFAA	
c1ccc(-c2ccc(NC[C@H]3CCCO3)nn2)cc1	20744361	VLBZQDLSPWVJOF-CYBMUJFWSA-N	255.321	2.735	0	50	CFAA	
Cn1c(N[C@H]2CCC(O)=N[C@@H]2C2CC2)nc2ccccc21	329223422	YAEGSANCYUJMBL-SWLSCSKDSA-N	284.363	2.883	0	50	CFAA	
CC(C)NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1	2761010	WAJRSBBHKHHBBK-UHFFFAOYSA-N	277.755	2.723	0	50	CFAA	
c1ccc(CCN2CCC([C@@H]3CCNC3)CC2)cc1	71776405	PWIGMDODIDRUBJ-QGZVFWFLSA-N	258.409	2.551	0	50	CFAA	
Cc1nnc([C@H](C)N2CC[C@H](C)[C@@H](n3ccnc3)C2)s1	252516619	VHHKUNNWRMAQFJ-GVXVVHGQSA-N	291.424	2.687	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@@H](C)[S@@](=O)CC2)c(F)c1	253426117	YBNZBSQMDAWRRZ-GIPWTMENSA-N	298.383	2.509	0	50	CFAA	
C[C@H](Cc1ccc2c(c1)OCO2)CN(C)C1CCOCC1	215170066	IGMVWZAUHAJIDE-CYBMUJFWSA-N	291.391	2.705	0	50	CFAA	
COC(=O)CCCc1nc(-c2oc(C)nc2C)cs1	241170938	KCYKUPCEMDYRLH-UHFFFAOYSA-N	280.349	2.911	0	50	CFAA	
C[C@H]1CCC[C@H](C(=O)NCc2ccnc(-n3ccnc3)c2)C1	155425004	OLHSNHGSBFASED-ZFWWWQNUSA-N	298.390	2.710	0	50	CFAA	
COc1cc(N(C)Cc2ccc3ccccc3n2)ncn1	32541603	HUOJWBZYAZQALP-UHFFFAOYSA-N	280.331	2.670	0	50	CFAA	
COc1ccc(-c2ccccc2CCN)c(OC)c1OC	32593178	DHJHMJWCEFYCHB-UHFFFAOYSA-N	287.359	2.881	0	50	CFAA	
COC(=O)c1sc(NCC(C)(C)SC)nc1C	157523698	YLIHYHWIQKYDAV-UHFFFAOYSA-N	274.411	2.792	0	50	CFAA	
Cc1noc(C2CC2)c1C(=O)NC[C@@H](C)c1nccs1	159801686	HGIJNNWWFJGSOI-MRVPVSSYSA-N	291.376	2.850	0	50	CFAA	
Cc1nnc(CN2C[C@@H](c3ccccc3)C(C)(C)C2)n1C	134261985	RGLKFTWCBJZROP-HNNXBMFYSA-N	284.407	2.749	0	50	CFAA	
CCc1cc(NCCCn2nc(C)cc2C)n2nccc2n1	72408528	RIRATFURHAOTPV-UHFFFAOYSA-N	298.394	2.607	0	50	CFAA	
C1CC2(C1)O[C@]1(CCCO1)C1(CCC1)O[C@]21CCCO1	43199263	PQLLJUHVPIXDGO-HZPDHXFCSA-N	280.364	2.892	0	50	CFAA	
CC[C@H](NC(=O)c1ccn(C)c1C)c1ccncc1	195278023	SJZNPUBTJWFXTE-AWEZNQCLSA-N	257.337	2.610	0	50	CFAA	
Cc1nc2ccccn2c1CN(C)C(=O)Cc1ccsc1	221179193	TWKJSZVHRHBCHC-UHFFFAOYSA-N	299.399	2.905	0	50	CFAA	
O=C(Nc1cc(O)c(F)cc1F)c1ccc2cc[nH]c2n1	1450903899	ZZJLUZKTKRVHIX-UHFFFAOYSA-N	289.241	2.799	0	50	CFAA	
Cc1c(COc2ccccc2)cccc1N[C@H]1CCNC1=O	178993543	IGQUHRVYUJLIOR-KRWDZBQOSA-N	296.370	2.874	0	50	CFAA	
Cc1ccnc(NCC2(N3CCCC3)CCCC2)n1	95358499	CCWVVPCMBAAYHD-UHFFFAOYSA-N	260.385	2.606	0	50	CFAA	
Cc1cc(C)n(-c2ccc(-c3nc(C)no3)cc2)n1	95356769	UQWMNTDBFYVYAU-UHFFFAOYSA-N	254.293	2.848	0	50	CFAA	
O=C(c1ccnc(Cl)c1)N1C[C@]2(CCCO2)[C@@H]1C1CC1	294936819	RKIPXCGKYMHOLJ-DZGCQCFKSA-N	292.766	2.519	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccc(-n3cccn3)cc2)nc1	97632032	WGHNZHUGNWCWGE-UHFFFAOYSA-N	292.342	2.636	0	50	CFAA	
COc1cc(-c2nc([C@@H]3CCOC3)no2)nc2ccccc12	96141137	WEMRHXNBPDLKED-SNVBAGLBSA-N	297.314	2.797	0	50	CFAA	
CC[C@@H](NC(=O)c1c(F)ccc(C)c1F)[C@H]1C[C@H](O)C1	244608501	FDVRKFNHWBGALR-CKYFFXLPSA-N	283.318	2.553	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)NCCCc2ccco2)C1	534676074	GSQSKBYONIDTNU-OAHLLOKOSA-N	294.395	2.813	0	50	CFAA	
NCc1cc(Br)cc(F)c1Br	263623704	JXAPHKCUNLVRIH-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
O=C(CCc1cn[nH]c1)NC1(c2ccc(Cl)cc2)CC1	630016977	PUFODKGQUPAMKG-UHFFFAOYSA-N	289.766	2.801	0	50	CFAA	
COc1ccccc1-c1cc2c(c(OC)c1)OCCNC2	299776583	MOZLSPSETSKGIL-UHFFFAOYSA-N	285.343	2.853	0	50	CFAA	
COc1cc(OC)cc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c1	299872816	NMEBYIBYZUPXFM-IXDOHACOSA-N	291.391	2.660	0	50	CFAA	
CC(C)CNC(=O)c1c[nH]c2ccc(Cl)cc2c1=O	1866073712	ZKURZLVRXWSFEK-UHFFFAOYSA-N	278.739	2.567	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2cccnc2C)c(C)s1	584890309	GROKVLVAATVFCH-VIFPVBQESA-N	275.377	2.954	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(O)cn1)c1nc(C)c(C)s1	584898712	WGAXOBBZTJOBID-LLVKDONJSA-N	291.376	2.742	0	50	CFAA	
C/C=C/c1nc(-c2cccc(CN3CCOCC3)c2)no1	685943034	BZWVTVZBBOKMTC-DUXPYHPUSA-N	285.347	2.602	0	50	CFAA	
CN(Cc1nc2ccccc2[nH]1)C(=O)[C@@H]1CC1(C)C	751584497	UMNZUCRKNFDCDK-JTQLQIEISA-N	257.337	2.567	0	50	CFAA	
CCCN(C)C(=O)N1CC(C)(C)[C@H]1c1ccncc1	1463748910	RAZSUOKEGQLHKI-CYBMUJFWSA-N	261.369	2.926	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)[C@H]1CC=CCC1	952964723	BOOATIBHKPCFIY-AWEZNQCLSA-N	275.396	2.774	0	50	CFAA	
Cc1ccc(NC(=O)C[C@H]2C=CCC2)cc1C(=O)O	110987707	XUGSXJXPSFZZCQ-NSHDSACASA-N	259.305	2.988	0	50	CFAA	
CSCc1cccc(CN[C@H]2CCO[C@H]2C)c1	188724900	MYDRCNHZQIVZIS-FZMZJTMJSA-N	251.395	2.817	0	50	CFAA	
NC(=O)[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)cc1F	189474598	HZYUJJFVKAFJDC-YPMHNXCESA-N	284.762	2.613	0	50	CFAA	
CC1=CC[C@H]2CN(Cc3nncn3C(C)C)C[C@H]2C1	1076106314	FFTAJKFHCVMDSC-UONOGXRCSA-N	260.385	2.647	0	50	CFAA	
COc1cccc(-c2noc(Cc3cccc(OC)n3)n2)c1	192707754	VFWPAILYJSYORO-UHFFFAOYSA-N	297.314	2.740	0	50	CFAA	
Cc1cncc(CCN[C@H]2CCCc3c(O)cccc32)n1	649592840	YRWDGMKWVZNNKO-INIZCTEOSA-N	283.375	2.700	0	50	CFAA	
CSC[C@H](C)C(=O)NCc1nsc2ccccc12	585130580	VGZDJSRPLISOQO-VIFPVBQESA-N	280.418	2.912	0	50	CFAA	
Cc1nc(N)nc(NC[C@@H](C(C)C)N2CCCC2)c1Cl	1529159063	NCFGGKFRGMTWRO-NSHDSACASA-N	297.834	2.553	0	50	CFAA	
Cc1ncsc1CN[C@@H](C)c1cncc(F)c1	132462852	ICKBJWTWFUFPSE-QMMMGPOBSA-N	251.330	2.836	0	50	CFAA	
COC[C@H](CCO)N[C@H]1C=C(c2ccccc2)CCC1	1615056646	LQNVORFVUXKRKD-SJORKVTESA-N	275.392	2.610	0	50	CFAA	
COc1ncc(Cl)c(N[C@H](C)c2ccncc2)n1	157764682	GAFDVDKCVQHJDC-MRVPVSSYSA-N	264.716	2.707	0	50	CFAA	
Nc1cc(Br)cc(C(F)(F)F)c1N	16158720	PVHRHJXBSIOEGL-UHFFFAOYSA-N	255.037	2.632	0	50	CFAA	
CC(=O)c1ccccc1OCCCN1C[C@H](C)O[C@H](C)C1	16489291	YRNSWJKBRZCTGV-OKILXGFUSA-N	291.391	2.767	0	50	CFAA	
O=C(O)c1ccccc1[S@@](=O)Cc1ccccc1	19879965	IHSDWNKZUMUWEX-GOSISDBHSA-N	260.314	2.693	0	50	CFAA	
CCn1c(-c2cccc(N)c2)cc(=O)n1-c1ccccc1	409819	UIEQRHBRBYGBRC-UHFFFAOYSA-N	279.343	2.908	0	50	CFAA	
Cn1c(CNC(=O)c2ccccc2)nc2ccccc21	810706	GYUXNKMEWPRWAH-UHFFFAOYSA-N	265.316	2.503	0	50	CFAA	
Cc1cccc(OCCCCCCNCCO)c1	2901812	GNHDFGAYPOJBFX-UHFFFAOYSA-N	251.370	2.516	0	50	CFAA	
COC(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1	1420813	UZEBBOFZASZVBP-AWEZNQCLSA-N	291.347	2.598	0	50	CFAA	in-vitro
C[S@](=O)CCCNc1ccnc2c(F)cc(F)cc12	159415272	CYNLSOMTVBWHSG-LJQANCHMSA-N	284.331	2.694	0	50	CFAA	
Cn1cc2c(NC[C@@H]3CCCc4ccccc43)ncnc2n1	163006530	BXHVXZCCXGULGR-ZDUSSCGKSA-N	293.374	2.895	0	50	CFAA	
COc1ccc(CCN[C@H]2CCCC[C@H]2OC)cc1	292698	KGOUXTPCLRWHSH-JKSUJKDBSA-N	263.381	2.785	0	50	CFAA	
CCCN1CCC(NC(=O)Nc2ccc(C)cc2)CC1	6742072	VCOWYYLNOMWKPW-UHFFFAOYSA-N	275.396	2.991	0	50	CFAA	
CCC[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1	110592386	PVGJRKBWXJXCHA-KBUPBQIOSA-N	265.397	2.983	0	50	CFAA	
CSCc1ccc(C(=O)N2CCC[C@H]([C@H](C)N)C2)cc1	156269039	LGLYACDMAQWFLE-WFASDCNBSA-N	292.448	2.749	0	50	CFAA	
Cc1ccc(CCNc2cc(N3CCCC3)ncn2)o1	567058329	ZZPNWOJTGNLOHS-UHFFFAOYSA-N	272.352	2.633	0	50	CFAA	
CC1(C)[C@@H](C(F)(F)F)CCN1Cc1cnns1	334219630	ZNVXVFMYCPIWRL-QMMMGPOBSA-N	265.304	2.701	0	50	CFAA	
Cc1ncccc1CN[C@@H]1COCc2ccccc21	334938522	SKZXSYDRCPPTRF-MRXNPFEDSA-N	254.333	2.751	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(C)c(C)c2)C1	31631	RXAJDGLWOKSCNO-HNNXBMFYSA-N	289.375	2.719	0	50	CFAA	
CC(=O)Nc1ccc(C(C)=O)cc1Br	156624	PMYJAVHDFDKJBS-UHFFFAOYSA-N	256.099	2.610	0	50	CFAA	in-vitro
O=C(O)C1CN(C(c2ccccc2)c2ccccc2)C1	161643	BRSCYENHLCPOAU-UHFFFAOYSA-N	267.328	2.792	0	50	CFAA	in-vitro
c1ccc(CN2CCC(N3CCCCCC3)CC2)nc1	207669	RZIZARCOLNFJCS-UHFFFAOYSA-N	273.424	2.922	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H]1[C@H]3CC=CC[C@H]3C(=O)N1CC2	398498	CDEBJPXHVFFDPH-AHIWAGSCSA-N	299.370	2.726	0	50	CFAA	
Fc1cc(F)c(I)c(F)c1	2384129	CTUZRFPGJAMCBX-UHFFFAOYSA-N	257.980	2.709	0	50	CFAA	in-vitro
Cc1nc(N[C@H]2CC(=O)N(c3ccccc3)C2)nc(C)c1C	2356144698	JDYQOYSSPHAPBD-AWEZNQCLSA-N	296.374	2.619	0	50	CFAA	
CN1CC[C@](O)(c2ccccc2)[C@@H]([C@@H](O)c2ccccc2)C1	8612852	BGKCTMYJKSVGSD-QYZOEREBSA-N	297.398	2.560	0	50	CFAA	
CC(C)CN1CCN(CC2CCCCC2)C[C@H]1CCO	104392509	IHDOETOXKDVUDD-QGZVFWFLSA-N	282.472	2.591	0	50	CFAA	
CCC[C@@H](C)NC(=O)CCc1ccc2c(c1)OCO2	53676572	JURMXPZBWUVELR-LLVKDONJSA-N	263.337	2.653	0	50	CFAA	
CC(=O)Oc1cc(C)c(I)c(C)c1	2570168	VUJNBUMSARWZPN-UHFFFAOYSA-N	290.100	2.833	0	50	CFAA	in-vitro
C[C@H](C(=O)N1C[C@@H](C)[C@@H]1c1ccccc1)c1cncnc1	328595817	FNYQRKVZIQBYCU-DVOMOZLQSA-N	281.359	2.800	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1	100931098	HBIXKSWWAGGIAC-ZIAGYGMSSA-N	271.316	2.569	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@@H]1CC=CCC1	249702888	ZHIJIYHYIJUCJB-BZUAXINKSA-N	276.424	2.818	0	50	CFAA	
CCc1nnnn1-c1ccccc1NC(=O)CC1CCCC1	118742022	CRVMZSBFMQXNHA-UHFFFAOYSA-N	299.378	2.744	0	50	CFAA	
CCN(CC)C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C	4652361	ZETRZVMKETZNOE-UHFFFAOYSA-N	297.708	2.732	0	50	CFAA	
O[C@H](CN1CCO[C@@H]2CCCC[C@H]21)c1ccc(F)c(F)c1	230250252	CQBXLOKIOYENSS-BZUAXINKSA-N	297.345	2.642	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1ccc(F)cc1	115826	YCOJNUUROWERHU-UHFFFAOYSA-N	279.292	2.926	0	50	CFAA	
O[C@H](CSc1ccccc1)CN1CCCCC1	210870	WVGGBPHANFJFIU-ZDUSSCGKSA-N	251.395	2.626	0	50	CFAA	
Cc1ccccc1[C@@H](C)CC(=O)N1CC[C@@](C)(C(=O)O)C1	237338888	SRGDVZCPHMNMQL-SUMWQHHRSA-N	289.375	2.812	0	50	CFAA	
Cc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3C)cc1C	72117487	UHJVTYIUACACND-ZDUSSCGKSA-N	269.348	2.819	0	50	CFAA	
COc1c(F)cccc1CN1CCO[C@@H]2CCCC[C@H]21	215894426	ZNIIADBJQJXVBG-HUUCEWRRSA-N	279.355	2.978	0	50	CFAA	
COc1cccc(OC[C@H]2CCCN(c3cnccn3)C2)c1	77523559	NPKLFVMFINCMNE-AWEZNQCLSA-N	299.374	2.781	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@H](OCC3CC3)C2)c(C)n1	375289905	YQOSKWJYHCOIEI-HNNXBMFYSA-N	288.391	2.730	0	50	CFAA	
CC(C)OC1CCC(NC(=O)c2cccnc2S)CC1	159389007	NBMGOENPHFZRAE-UHFFFAOYSA-N	294.420	2.836	0	50	CFAA	
CN[C@H](C)c1cn(-c2ccc(Cl)cc2Cl)nn1	310090303	JBWRDBFZKLOOJR-SSDOTTSWSA-N	271.151	2.855	0	50	CFAA	
CC(C)n1cncc1CN1CC[C@@]2(CCCO2)CCC1=O	72153312	LFSBTKPRQNFAGU-MRXNPFEDSA-N	291.395	2.526	0	50	CFAA	
CCOc1ccccc1NC(=O)NC[C@H]1CCCOC1	48695200	RTWMJVJMXFZFOX-GFCCVEGCSA-N	278.352	2.633	0	50	CFAA	
O=C(O)CCC12CC=CCC1(C(=O)O)CC=CC2	45071280	XJQLXCMZUWSACD-UHFFFAOYSA-N	250.294	2.609	0	50	CFAA	
Nc1ccc(Br)cc1OCCN1CCCC1	83738933	IEKCXQDKELIIQS-UHFFFAOYSA-N	285.185	2.506	0	50	CFAA	
C[C@@H]1C[C@@H]1c1ccc(CN(C(=O)c2cn(C)cn2)C2CC2)o1	178197947	LMEYKLFVILROFB-RISCZKNCSA-N	299.374	2.941	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)C(=O)c1cc(Cl)c[nH]1	426530767	HSABJHZCWSJDCC-LLVKDONJSA-N	270.760	2.699	0	50	CFAA	
CC(=O)N[C@@H](C)c1ccc(-c2c(C)n[nH]c2C)cc1	426632961	YFVLCIWDXIFGOY-VIFPVBQESA-N	257.337	2.891	0	50	CFAA	
Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(N)=O)c1	338527148	AIJCTVSVALZHDA-MSOLQXFVSA-N	294.398	2.696	0	50	CFAA	
CC[C@H](C(=O)NCc1c(F)cccc1Cl)n1cccn1	91746740	PQNDAKPBJIZDDW-CYBMUJFWSA-N	295.745	2.943	0	50	CFAA	
COCc1cc(NCCc2c[nH]c3ccccc23)ncn1	91966672	CDSZSTDIYQTWLQ-UHFFFAOYSA-N	282.347	2.759	0	50	CFAA	
CCc1noc(CN(CC)Cc2cn3ccc(C)cc3n2)n1	244690858	IYHGRUKGUNZFPO-UHFFFAOYSA-N	299.378	2.610	0	50	CFAA	
NCc1c(Br)ccc(Br)c1F	263623307	GJZGUZBVEXBXIV-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CC(C)Oc1ccc(-c2ccc(C(=O)O)s2)nn1	534590850	UTSKTZUZMRZLJT-UHFFFAOYSA-N	264.306	2.691	0	50	CFAA	
Cn1nccc1CN1CCC[C@@H]1c1nc2ccccc2[nH]1	276403261	DINNZCYKVZUXPV-OAHLLOKOSA-N	281.363	2.634	0	50	CFAA	
CSCC[C@@H](O)C(=O)NC1(c2ccc(Cl)cc2)CC1	299796550	NZTAPJQDFPJNOE-GFCCVEGCSA-N	299.823	2.559	0	50	CFAA	
CCc1ccc(NC(=O)C(C)(C)C(=O)O)cc1CC	649248408	FMIXSHLKRASSCV-UHFFFAOYSA-N	263.337	2.861	0	50	CFAA	
CC(C)CN1CC[C@@H](CN(C)C(=O)CSC(C)C)C1	584892306	UVHCKYODSHIGDU-AWEZNQCLSA-N	286.485	2.564	0	50	CFAA	
O=C(NC1(c2cc(F)ccc2F)CC1)N1CCSCC1	584894695	YQFVWPXJTDWLOK-UHFFFAOYSA-N	298.358	2.712	0	50	CFAA	
CC(C)c1cnc(NCCc2noc(C3CC3)n2)nc1	822273354	QGIDWZUCHACMBN-UHFFFAOYSA-N	273.340	2.515	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@H](C)c1ncnn1CCCO	670440701	WQIWFHCSZAZOEZ-LLVKDONJSA-N	295.770	2.762	0	50	CFAA	
C=CC(=O)N1CCN([C@@H](C)c2ccccc2Cl)CC1	888102402	VPSYMHLCVVPWNE-LBPRGKRZSA-N	278.783	2.731	0	50	CFAA	
CSc1ccccc1C(=O)N(C)[C@H]1CCCC[C@@H]1O	16651552	PVUKYQGCYJJDLM-STQMWFEESA-N	279.405	2.784	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)NC1CC(F)(F)C1	277593722	HXQAFJYEFXMMIP-UHFFFAOYSA-N	261.659	2.654	0	50	CFAA	
CCCCN(CCCC)C(=O)Cc1cc(C)no1	408522098	CXKISSCQZHHBSL-UHFFFAOYSA-N	252.358	2.954	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)N2CC[C@H](N)C[C@H]2C)cc1	408519211	SHJFTEZMWZFQNM-WWGRRREGSA-N	274.408	2.691	0	50	CFAA	
CO[C@@H](C(=O)N1CC(c2cccc(Cl)c2)C1)C(C)C	412386430	IEYMFMBBBYLIQI-CQSZACIVSA-N	281.783	2.937	0	50	CFAA	
O=C(NC(C1CC1)C1CC1)N1CCOC2(CCCCC2)C1	170644722	CEWPZBBRFDWLIS-UHFFFAOYSA-N	292.423	2.920	0	50	CFAA	
FC(F)Cn1ncnc1CN1CC[C@@H](c2ccccc2)C1	225614149	FRUIYOVYNJFQKA-CYBMUJFWSA-N	292.333	2.533	0	50	CFAA	
Cc1ncsc1-c1ccc(CN2CCOCC2)cc1	667461716	LECPEHCKJRJNJM-UHFFFAOYSA-N	274.389	2.951	0	50	CFAA	
O=C(NCCc1cccc(Cl)c1)N1CC=CCC1	679284345	XNSKMAUFPAETML-UHFFFAOYSA-N	264.756	2.854	0	50	CFAA	
COc1ccc(CN2C[C@@H]3CC[C@H]2CN(C)C3)cc1Cl	219872020	YWEOINVIPUCCRC-KGLIPLIRSA-N	294.826	2.875	0	50	CFAA	
COCCCNc1ccc(Br)c(C)n1	223872648	WTXAMODFXMHZJY-UHFFFAOYSA-N	259.147	2.601	0	50	CFAA	
Brc1cnc(OCc2ccccc2)nc1	12359453	RDGZEALFIOPSCC-UHFFFAOYSA-N	265.110	2.818	0	50	CFAA	in-vitro
CCCOc1cc(C)c(C)cc1S(=O)(=O)n1cccn1	11614100	ZSZWGZZKEOLYRY-UHFFFAOYSA-N	294.376	2.526	0	50	CFAA	
COc1cccc(NC(=O)C(=S)NC2CCCCC2)c1	13518651	CDNPZGHQQDRBNX-UHFFFAOYSA-N	292.404	2.883	0	50	CFAA	
CCOc1cccc(OCCN2C[C@H](C)O[C@H](C)C2)c1	16247438	VTFLDLXTNUOBCF-OKILXGFUSA-N	279.380	2.573	0	50	CFAA	
O=C(NCCCn1ccnc1)c1ccc2ccccc2c1	5902046	WIYOESJKOKHGFQ-UHFFFAOYSA-N	279.343	2.856	0	50	CFAA	
COC(=O)[C@@H]1CCn2c(CCC3CCCCC3)nnc2C1	601045545	WEXDCDNKWJCWIZ-CYBMUJFWSA-N	291.395	2.526	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c(C)c1	340444	UXTUZDVBTDNMIU-STQMWFEESA-N	273.332	2.909	0	50	CFAA	
Cc1cc(O)ccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	8908334	HWXGLGQUBUTUGE-VXGBXAGGSA-N	277.320	2.530	0	50	CFAA	
Cc1cc(N2CC[C@@H](OCc3csc(C)n3)C2)ccn1	377181057	ZEPCURFHCKSEDU-OAHLLOKOSA-N	289.404	2.950	0	50	CFAA	
O=C(O)Cc1cccc(-c2c[nH]c3nccc-3c2)c1	1242262792	SFIVNDMDISHEBJ-UHFFFAOYSA-N	252.273	2.809	0	50	CFAA	
CCN(C(=O)c1cnn(C2CCC2)c1)c1cccnc1	931740896	PEKYPLOKUXAFCB-UHFFFAOYSA-N	270.336	2.670	0	50	CFAA	
CN(CCOc1ccccc1)C1CCC(CO)CC1	268373518	ICLVPLNDLXTCLN-UHFFFAOYSA-N	263.381	2.548	0	50	CFAA	
CN(C)Cc1ccc(-c2noc([C@H]3CCCN3C)n2)cc1	952883939	ZSURAPWMWKIASG-CQSZACIVSA-N	286.379	2.565	0	50	CFAA	
CC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	28050	GASBNSDQMPFNPZ-UHFFFAOYSA-N	283.283	2.840	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1	60605	JKNZNZPXDDOWOY-STQMWFEESA-N	273.332	2.909	0	50	CFAA	
COc1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1	465327	PNSRETVYLFSHKJ-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
CCOC(=O)c1[nH]c(COC(C)=O)c2c1CCCCCC2	2519426	DDLZVFGRXMFZCU-UHFFFAOYSA-N	293.363	2.914	0	50	CFAA	
Cc1cc(C)cc(OCC(=O)n2nc(C)cc2C)c1	2697848	YGPIOFZUQBBJSY-UHFFFAOYSA-N	258.321	2.836	0	50	CFAA	
CC(C)c1cccc(C(C)C)c1OCCNCCO	2933286	IQTSCPKFKSNBQF-UHFFFAOYSA-N	265.397	2.894	0	50	CFAA	
CC(=O)c1ccccc1OC[C@@H](O)CN1CCCCCC1	4320475	VGZBQHDMMHJWFK-HNNXBMFYSA-N	291.391	2.505	0	50	CFAA	
CN(CCOC(=O)c1ccccc1)Cc1ccccc1	4755703	LNFCVVWJVGIGMB-UHFFFAOYSA-N	269.344	2.975	0	50	CFAA	
Cc1cccc(NC(=O)Oc2ccccc2C(N)=O)c1	4800843	OGKJOFJVGDYUCS-UHFFFAOYSA-N	270.288	2.705	0	50	CFAA	
COCCNC(=O)c1cc2c(ccc3ccccc32)o1	4839810	JJFUEMUAHZCTKI-UHFFFAOYSA-N	269.300	2.962	0	50	CFAA	
CN(C)S(=O)(=O)c1ccc(Cl)c2ccccc12	9061930	ZSNDRXMYHKKZSQ-UHFFFAOYSA-N	269.753	2.744	0	50	CFAA	
CC(C)COC[C@H](O)CN1CCc2sccc2[C@@H]1C	225409747	PGFVWSUKTALBPE-QWHCGFSZSA-N	283.437	2.701	0	50	CFAA	
Cc1c(Cl)cccc1N1C(=O)C[C@@H]([C@@H]2CCCO2)C1=O	100657637	GLTQZEPCDDBIPZ-GWCFXTLKSA-N	293.750	2.707	0	50	CFAA	
Fc1ccc(C[C@@H]2CN(Cc3ccncc3)CCO2)cc1	20598939	GXYYEENEQWUSRK-QGZVFWFLSA-N	286.350	2.664	0	50	CFAA	
CN(CCCC(=O)O)Cc1ccccc1N1CCCC1	116339373	SQULQFDASXRMNK-UHFFFAOYSA-N	276.380	2.583	0	50	CFAA	
C=Cc1cccc(CN2CCN(C)C3(CCN(C)CC3)C2)c1	67642403	GXEVFBXHKRORPL-UHFFFAOYSA-N	299.462	2.541	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@H](CO)CC1CCCC1	170612972	MFFWQVSVRYCVPQ-GFCCVEGCSA-N	257.374	2.700	0	50	CFAA	
O=C(O)c1ccc(-n2c(S)nnc2-c2ccccc2)cc1	20065615	SCJPVOFALDDQAU-UHFFFAOYSA-N	297.339	2.921	0	50	CFAA	
CCN(C(=O)C1(COC)CCC1)[C@@H]1CCOC(C)(C)C1	65492211	YWJIIFLXIZFCGS-CYBMUJFWSA-N	283.412	2.609	0	50	CFAA	
c1ccc(-c2noc([C@@H]3COc4ccccc4O3)n2)nc1	32587047	NKTDYNWYDDQQBV-ZDUSSCGKSA-N	281.271	2.644	0	50	CFAA	
O=C(C[C@H]1CCNC1)NC1(c2ccc(Cl)cc2)CCC1	128563424	KXROUJCWPLXRIU-GFCCVEGCSA-N	292.810	2.835	0	50	CFAA	
CN1CCC(C)(CNCc2ccccc2N(C)C)CC1	355769763	SBYQKAOYBXRKFM-UHFFFAOYSA-N	275.440	2.574	0	50	CFAA	
Cn1cc(C(=O)NCC2CCC2)c2cc(F)ccc21	431562673	XZHBOIVORNNGAJ-UHFFFAOYSA-N	260.312	2.847	0	50	CFAA	
Cc1ccc(-c2cccc(C(N)=O)n2)c2cccnc12	215054579	JLPXQTBHVQIEGE-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
OC[C@@H](C1CC1)[C@H](NCc1ccccc1F)C1CC1	449514789	YXFJSRWUZOLOEK-GOEBONIOSA-N	263.356	2.712	0	50	CFAA	
CC[C@H](NC(=O)c1nc(C(C)C)cs1)c1ccnn1C	219200054	BALUIWLFNNUAHN-JTQLQIEISA-N	292.408	2.881	0	50	CFAA	
CC(C)c1cc(C(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)no1	71746065	ZNSMDGLCQXRXLE-MPZDIEGVSA-N	274.364	2.916	0	50	CFAA	
CCN1CCC[C@@H](N2CCC[C@H](CN3CCCCC3)C2)C1	42496498	GNIWFILOVKJHGZ-QZTJIDSGSA-N	293.499	2.669	0	50	CFAA	
O=C(O)CCN(Cc1cccc(F)c1F)C(=O)C1CCC1	238137739	LWVSJMFBYSQQER-UHFFFAOYSA-N	297.301	2.568	0	50	CFAA	
CC(=O)N[C@@H]1CCN(c2cc(C)c3ccc(C)cc3n2)C1	335569079	PJRDYAWIXBXHTR-CQSZACIVSA-N	283.375	2.566	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@H](c2ccccc2)C[C@H]1C	172095753	FDSFWEHYLAUGCZ-MLGOLLRUSA-N	297.402	2.974	0	50	CFAA	
CCCn1nc(C)c(CNC(=O)c2ccsc2)c1C	223924530	RZPZLUDPARUDOZ-UHFFFAOYSA-N	277.393	2.901	0	50	CFAA	
O=C(N[C@H]1CCO[C@@H](C2CC2)C1)N1CC2(CCCCC2)C1	336397105	SQYKJQUTYKZHTR-LSDHHAIUSA-N	292.423	2.920	0	50	CFAA	
CC(C)CCNC(=O)c1cnc(O)c2ccccc12	241126107	JJOBXTJVIQRRBT-UHFFFAOYSA-N	258.321	2.716	0	50	CFAA	
C[C@H]1C(=O)N(c2cc(-c3ccccc3)on2)C(=O)N1C1CC1	285907868	HZBHAJMMEIEFEH-JTQLQIEISA-N	297.314	2.661	0	50	CFAA	
COc1ccc(-c2ccsc2C(N)=O)cc1OC	426379644	GRSRBZUFKFIZBL-UHFFFAOYSA-N	263.318	2.531	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cccc(C(=O)O)c1	426728281	NEEISBRXHVDUPQ-CQSZACIVSA-N	273.332	2.956	0	50	CFAA	
C[C@H](Cc1cccnc1)NC(=O)N1CCCCCCC1	426439073	WIYHULSXPSTKFS-CQSZACIVSA-N	275.396	2.988	0	50	CFAA	
CCOC(=O)[C@]1(N2CCCCC2)CCCC[C@@H]1C	96026488	NWZRDHYUYXTYJP-ZFWWWQNUSA-N	253.386	2.984	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)CCCc1cn[nH]c1	97574970	IWTGKAUMPZQAJM-OAHLLOKOSA-N	286.379	2.737	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	239306215	GODFQPQEXGMYCD-BGNCJLHMSA-N	269.344	2.779	0	50	CFAA	
COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1	97756738	ABLGTTUCCPCVGX-NSHDSACASA-N	271.357	2.633	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1Cc1ccccc1C(=O)O	97213328	KSYBTPNMLBPCCC-ZDUSSCGKSA-N	291.347	2.604	0	50	CFAA	
CCc1nc2ncc(-c3ccc(OC)nc3)cc2[nH]1	96136031	DWMFWLDALMIGOF-UHFFFAOYSA-N	254.293	2.591	0	50	CFAA	
C/C=C/CC(=O)NC[C@H]1CCN(c2ccccc2F)C1	299788960	VQLZWISSIQAXJY-YWVDXFKGSA-N	276.355	2.734	0	50	CFAA	
COc1ccc2ncn([C@@H]3C[C@@H]4CC[C@H]3C4)c(=O)c2c1	824757887	UHYZLHIVJAVZOJ-JRPNMDOOSA-N	270.332	2.766	0	50	CFAA	
CC(C)C[C@@H](C)C(=O)NCc1ccnc(-n2ccnc2)c1	185359557	KUSKMVBEEHZUCJ-CYBMUJFWSA-N	286.379	2.566	0	50	CFAA	
CC(C)c1ccc([C@H]2C[C@H]2NC(=O)C(C)(C)CN)cc1	170048961	DKZYOGBJDDRYLJ-HUUCEWRRSA-N	274.408	2.767	0	50	CFAA	
CC(C)(O)C(=O)NCc1ccccc1Oc1ccccc1	170085343	DNEMSRIDLMWCCM-UHFFFAOYSA-N	285.343	2.866	0	50	CFAA	
Cc1noc2ncc(C(=O)NCC3CCC(F)CC3)cc12	648632551	VUVHHMIFIKRKSM-UHFFFAOYSA-N	291.326	2.789	0	50	CFAA	
O=C1CC[C@@]2(C(=O)O)CCCC=C2N1c1ccccc1	575444788	PJRKIURAXSIASD-INIZCTEOSA-N	271.316	2.952	0	50	CFAA	
COC[C@H](O)CN[C@H](C)c1cc(Cl)cc(Cl)c1F	685940247	ADHQZZNBARODSS-VXNVDRBHSA-N	296.169	2.790	0	50	CFAA	
O=C(c1ccco1)N1CCN(c2ccc(Cl)cc2)CC1	474404	APUCDKONYDJDRV-UHFFFAOYSA-N	290.750	2.895	0	50	CFAA	
Cc1ccc2ncnc(N(C)Cc3csc(C)n3)c2n1	1857666723	NJCQKSMPZHDZNU-UHFFFAOYSA-N	285.376	2.735	0	50	CFAA	
CN(C)c1ncc(-c2nccn2[C@H]2CCSC2)s1	1875244575	VDRBPBHENUWNPR-VIFPVBQESA-N	280.422	2.751	0	50	CFAA	
CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1	21985873	PQEXLIRUMIRSAL-UHFFFAOYSA-N	271.357	2.587	0	50	CFAA	in-vitro
CN(Cc1cccc2cccnc12)C[C@H]1CCC(=O)N(C)C1	1772818391	RSHOXOAGMQSBNK-CQSZACIVSA-N	297.402	2.535	0	50	CFAA	
CC(C)NC(=O)c1ccoc1COc1ccccc1	5033168	LELYZJIQHDLPAB-UHFFFAOYSA-N	259.305	2.997	0	50	CFAA	
O=C(C[C@@H]1CC(=O)Oc2ccccc21)NCc1ccccc1	5078284	MGFRBEFHXXRMQQ-CQSZACIVSA-N	295.338	2.786	0	50	CFAA	
O=C(O)c1cn[nH]c1-c1ccc(Br)cc1	5687367	CDRHLGAXQKDZDT-UHFFFAOYSA-N	267.082	2.537	0	50	CFAA	
CC[C@@]1(C)Cc2c(sc3[nH]c(=S)n(C)c(=O)c23)CO1	5719181	MUVGVQXOGWONJA-ZDUSSCGKSA-N	296.417	2.899	0	50	CFAA	
CCC(CC)C(=O)Nc1nnc(-c2ccncc2)s1	13331173	KVIIEVHSOKSOCT-UHFFFAOYSA-N	276.365	2.975	0	50	CFAA	
CC(=O)N(Cc1cc2ccccc2[nH]c1=O)CC(C)C	13811586	NSFAHCRWOUKQLW-UHFFFAOYSA-N	272.348	2.533	0	50	CFAA	
Fc1cccc2cc(I)cnc12	19721643	PFDRCQPNBZLTJQ-UHFFFAOYSA-N	273.048	2.979	0	50	CFAA	
c1ccc(SCc2nc(-c3cnccn3)no2)cc1	19782105	VXZCCVHHHPFQSI-UHFFFAOYSA-N	270.317	2.819	0	50	CFAA	
COc1cnc(C)cc1C(=O)N[C@@H](C)Cc1ccsc1	1857683234	YPPDQUBETXWNOA-NSHDSACASA-N	290.388	2.821	0	50	CFAA	
Oc1ccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)cc1	1875244895	ZNQYXYBBGSZWRF-AEGPPILISA-N	270.332	2.823	0	50	CFAA	
CN(C)c1ncccc1-c1ccc(N2CCCCCC2)nn1	1875245920	FJYZTUXEXKRGAD-UHFFFAOYSA-N	297.406	2.985	0	50	CFAA	
O=C(O)CN1CCSC[C@H]1c1ccc(Cl)cc1	225450313	HAAYSRYHMZEQTC-NSHDSACASA-N	271.769	2.515	0	50	CFAA	
O=C(CSCCO)Nc1ccc2ccccc2c1	5013953	YOLJLGDZGFBLOH-UHFFFAOYSA-N	261.346	2.504	0	50	CFAA	
COc1ccncc1NC(=O)[C@@]1(c2ccccc2)CCCO1	931259934	VACAYHCJXHZDMD-KRWDZBQOSA-N	298.342	2.735	0	50	CFAA	
O=C(NC1CCC1)c1cc2cc(F)c(F)cc2[nH]1	1851487884	LUBVEZVUJTVCEX-UHFFFAOYSA-N	250.248	2.728	0	50	CFAA	
Fc1cccc2nc(CNc3ccnc(C4CC4)n3)[nH]c12	952994431	UYFRZINLTMSZRH-UHFFFAOYSA-N	283.310	2.982	0	50	CFAA	
O=C(NC[C@@H]1CCCc2ccccc21)[C@H]1CC(C2CC2)=NO1	1875327999	TXJAHDVPSBYIFQ-WMLDXEAASA-N	298.386	2.778	0	50	CFAA	
C=CC(=O)N[C@@]1(C(F)(F)F)CCc2ccccc21	1875366629	CHKIMOTYMXLTKW-LBPRGKRZSA-N	255.239	2.693	0	50	CFAA	
OCC[C@H](CN[C@@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1	888098966	RZDXOOJZIKRJHG-RKTXRCNFSA-N	257.377	2.707	0	50	CFAA	
O=C(O)c1cc2ccccc2n1Cc1cc2n(n1)CCCC2	1776003370	LOACPYFUQCXRKY-UHFFFAOYSA-N	295.342	2.921	0	50	CFAA	
c1cncc(CN2CCN(C3CCCCCC3)CC2)c1	19339196	IUPGFLKDUOZOMH-UHFFFAOYSA-N	273.424	2.922	0	50	CFAA	
C[C@@H](Cn1ccnc1)NCCCOC1CCCCC1	534649281	DJMRKSHZBDLVKX-AWEZNQCLSA-N	265.401	2.601	0	50	CFAA	
CC1(C)C[C@@]2(C)OC(=O)N(N)[C@@]2(C)c2ccccc21	1430476	ALZBBOODPCGPGA-CABCVRRESA-N	260.337	2.668	0	50	CFAA	
Cc1nc2cc(-c3nc(-n4ccnc4)n[nH]3)ccc2s1	2100483668	HYSWEAMMAMWXFP-UHFFFAOYSA-N	282.332	2.576	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)c2cccs2)nc1C	70939	LHMPCMUHAZPJFE-UHFFFAOYSA-N	296.373	2.942	0	50	CFAA	aggregator
COc1ccc(C(=O)c2ccccc2OC)c(OC)c1	389177	FUGHBBQOPVKADC-UHFFFAOYSA-N	272.300	2.943	0	50	CFAA	
O=C(C[C@@H]1OC(=O)c2ccccc21)c1cccc(O)c1	464204	UXGAVKWVJMBOFE-HNNXBMFYSA-N	268.268	2.877	0	50	CFAA	
O=C(NC(=S)N1CCCc2ccccc21)c1ccco1	358878	YTKHZVFMCSWTMH-UHFFFAOYSA-N	286.356	2.747	0	50	CFAA	
O=C1C[C@H](c2ccccc2)Cc2nc(NC3CC3)ncc21	1459824	XWMPRLCWYGIFJR-GFCCVEGCSA-N	279.343	2.964	0	50	CFAA	
CC(C)COc1ccc(-c2nnc(S)n2C)cc1	2536718	OVTXCVOGUWTAKV-UHFFFAOYSA-N	263.366	2.806	0	50	CFAA	
CC[C@H](CO)NC(=O)Nc1ccc2ccccc2c1	4020031	KXCIMAPPPQSQGB-CYBMUJFWSA-N	258.321	2.732	0	50	CFAA	
CCN1CCN(C(=O)Nc2ccccc2Cl)CC1	4840719	VBSBUCSNUPIRFV-UHFFFAOYSA-N	267.760	2.509	0	50	CFAA	
Cc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1	6714244	GPIRZTDUZZSLJU-UHFFFAOYSA-N	271.276	2.763	0	50	CFAA	
CN(C)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	6726474	QZVRUSUYARMVBI-UHFFFAOYSA-N	288.583	2.897	0	50	CFAA	
COc1cccc(CN[C@@H]2C[C@H]3CC[C@H]2C3)c1OC	103407256	YBODISMJIJMGPS-SGMGOOAPSA-N	261.365	2.982	0	50	CFAA	
Cc1cc(C)c2c(c1)C1(OCCO1)C(=O)N2CCC(C)C	8019895	XBLFZEFUFRTEGW-UHFFFAOYSA-N	289.375	2.896	0	50	CFAA	
Fc1ccc(-n2ncc3c(Cl)ncnc32)cc1F	9304191	OWGIFMIIHCCNSE-UHFFFAOYSA-N	266.638	2.747	0	50	CFAA	
Cc1nnc([C@H](C)N2C[C@H](C)O[C@@H](c3ccccc3)C2)o1	248022883	MKKAWVDBZHAJQO-SLEUVZQESA-N	287.363	2.901	0	50	CFAA	
O=C(c1ccc2c(c1)OCCO2)[C@H]1CCCC[C@H]1C(=O)O	15441507	HDNBBWIZNGYMBS-NWDGAFQWSA-N	290.315	2.532	0	50	CFAA	
COC1CCC(NC[C@H]2CCO[C@@H]2C(C)C)CC1	328631014	QLMFBFVGVWVEFL-XSCHDIRWSA-N	255.402	2.595	0	50	CFAA	
Cc1ccccc1N(C)S(=O)(=O)c1ccccc1	5748412	HBDVUHAFKCRSFF-UHFFFAOYSA-N	261.346	2.820	0	50	CFAA	
C[C@@H]1CC2(CCC2)CN1C(=O)c1cccc2nc[nH]c12	336329598	SHEUEKJFNXQAGF-LLVKDONJSA-N	269.348	2.968	0	50	CFAA	
Cc1ccc(CCN2CCC(N3CCCC3=O)CC2)cc1	124563869	LVZJMEHTTBPLCU-UHFFFAOYSA-N	286.419	2.624	0	50	CFAA	
COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)c(F)c2)c1	65354013	XSOSNMBMBVAPKW-UHFFFAOYSA-N	290.246	2.898	0	50	CFAA	in-vitro
C[C@H](O)CN(Cc1ccc(Cl)c(Cl)c1)C[C@@H](C)O	278704	XQRYACUWNGPPFZ-AOOOYVTPSA-N	292.206	2.557	0	50	CFAA	
Cc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	2511453	SNDBWQDZODFRCK-LLVKDONJSA-N	265.309	2.645	0	50	CFAA	
COC(=O)COC(=O)/C=C/c1ccc(C(C)C)cc1	2779105	WMFJSFPANWKLRO-RMKNXTFCSA-N	262.305	2.539	0	50	CFAA	
CCn1ncc(C(=O)Nc2ccc3c(c2)CCC3)c1C	2763655	GYSGYVSDAPYLBZ-UHFFFAOYSA-N	269.348	2.952	0	50	CFAA	
Cc1nnc2sc(COc3ccccc3Cl)nn12	4487542	GNZBMXWXTBDDTD-UHFFFAOYSA-N	280.740	2.727	0	50	CFAA	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O	238196013	JOXATCFVTUFRBX-VIFPVBQESA-N	259.346	2.647	0	50	CFAA	
COc1cccc(OC2CN(C[C@@H](C)C(F)(F)F)C2)c1	72168121	NDVUVSIHBWHASE-SNVBAGLBSA-N	289.297	2.957	0	50	CFAA	
CC(C)Cc1nc(C(=O)N2CCC[C@H](C)[C@H]2CN)cs1	156859691	PUEHJQFWQZRUMQ-WCQYABFASA-N	295.452	2.541	0	50	CFAA	
COc1ccc(CN(C)CCn2nc(C)cc2C)c(F)c1	216240285	IOSADWGNEDIPST-UHFFFAOYSA-N	291.370	2.780	0	50	CFAA	
N[C@H]1CCCCN(C(=O)OCc2ccccc2Cl)C1	82162585	JVJWKJGOINHZNY-LBPRGKRZSA-N	282.771	2.790	0	50	CFAA	
Cc1ccncc1-c1ccc(C(=O)N[C@@H]2CCOC2)cc1	426503309	NAFSJXVDEWZUPV-OAHLLOKOSA-N	282.343	2.576	0	50	CFAA	
Cc1ccc2c(C)c(C(=O)NCCc3cnccn3)oc2c1	91906460	OMTNSSXJZVHEBK-UHFFFAOYSA-N	295.342	2.812	0	50	CFAA	
Cc1nc([C@H]2CCCN2CCCc2ccccc2)n[nH]1	97480002	DVTJUKRSBNTZNW-OAHLLOKOSA-N	270.380	2.883	0	50	CFAA	
CSCC1CCN(c2nc(C)nc(C)c2C)CC1	91536024	ROZGOROVXYQBEO-UHFFFAOYSA-N	265.426	2.981	0	50	CFAA	
C[C@@H](NC(=O)c1ccc2[nH]c(CO)nc2c1)C1=CCCCC1	97213376	SSEUWVXDJWIJHR-LLVKDONJSA-N	299.374	2.674	0	50	CFAA	
CCCn1nc(COc2ccccc2OC)nc1C	92062410	FCGFRUCIYABXGA-UHFFFAOYSA-N	261.325	2.584	0	50	CFAA	
COc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C)cc1C	247944855	WDDAKVWJJVGPSO-HOCLYGCPSA-N	274.408	2.672	0	50	CFAA	
CC1(C)OCC[C@H]1NC(=O)NCc1ccc(C(F)F)cc1	296643678	MMMQHFNBAAAKGH-GFCCVEGCSA-N	298.333	2.991	0	50	CFAA	
O=C(O[C@@H]1[C@@H]2CC[C@@H]2[C@H]2C[C@H]21)c1ccc([N+](=O)[O-])cc1	254850342	XFYNKJPLHHQMCC-RYMFRWLXSA-N	273.288	2.796	0	50	CFAA	
C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(F)c2)[C@H]1CN	299741478	FEKWLICUHGASAC-CAPXZKIUSA-N	290.382	2.515	0	50	CFAA	
COCC1(N(C)Cc2csc(C(C)=O)c2)CC1	252500797	TVMWNEMGQDAAND-UHFFFAOYSA-N	253.367	2.562	0	50	CFAA	
Nc1cc(F)c(Br)c(Br)c1	263623658	JKIPJFYUOJWSNV-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	
Cn1ccc2cc(C(=O)NCCc3ccc(O)cc3)ccc21	263588760	YBPYWFKOUNNGDK-UHFFFAOYSA-N	294.354	2.856	0	50	CFAA	
CC(C)(C)c1cc(=NC(=O)c2cc(C3CC3)no2)[nH]o1	1940196685	ZOMZROFFPRQWQT-UHFFFAOYSA-N	275.308	2.512	0	50	CFAA	
O=C(c1ccco1)N1CCCN(Cc2ccsc2)CC1	371422791	OQEWFHMAZZHADX-UHFFFAOYSA-N	290.388	2.689	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@@H]2c2ccccn2)on1	1875252393	JXUXUPCHJZXAFV-GFCCVEGCSA-N	272.308	2.747	0	50	CFAA	
COc1ccc([C@H](CO)NC(=O)[C@H](C)c2ccccc2)cc1	1875259279	FEAWTGQMIYZZOD-DYVFJYSZSA-N	299.370	2.649	0	50	CFAA	
Cc1ccnc(-c2noc([C@@H]3CCc4c[nH]nc4C3)n2)c1C	1875272464	CONVDHIVHKBMSR-LLVKDONJSA-N	295.346	2.744	0	50	CFAA	
Cc1cccc(-c2nc(NC(=O)C(C)(C)C3CC3)n[nH]2)n1	1875257777	FGXPPKZNNNGSHX-UHFFFAOYSA-N	285.351	2.550	0	50	CFAA	
Cn1nccc1-c1ccccc1OC[C@H]1C[N@@]1C1CCC1	1875378491	DYKGXIKBELCOQI-VLIAUNLRSA-N	283.375	2.703	0	50	CFAA	
C[C@H](OC(=O)c1cncnc1)c1cccc(-n2ccnc2)c1	1875344474	FEDLRYLXGATQRQ-LBPRGKRZSA-N	294.314	2.580	0	50	CFAA	
CC(C)c1ccc(CNCCN2CCC[C@@H](CO)C2)cc1	952976958	YTCPPJURIXWOFE-QGZVFWFLSA-N	290.451	2.604	0	50	CFAA	
CCc1nccn1CCC(=O)Nc1ccc2c(c1)C[C@@H](C)O2	952979483	QCDBOFHMLBMDRF-GFCCVEGCSA-N	299.374	2.798	0	50	CFAA	
COC(=O)c1sccc1NC(=O)OC(C)(C)C	36816708	JEMOHNKXRFEUDT-UHFFFAOYSA-N	257.311	2.882	0	50	CFAA	in-vitro
CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H]1CCCC[C@H]1F	899826891	HCKFYOLVSFDSHR-IJLUTSLNSA-N	273.348	2.520	0	50	CFAA	
CN(C)Cc1ccc(-c2csc(CN)c2)s1	1345714244	PEIKLNZQUYORSY-UHFFFAOYSA-N	252.408	2.997	0	50	CFAA	
C[C@H](NC(=O)c1c(F)cccc1-n1cccn1)C1CC1	411037283	ZUFNXKGRGCXKQG-JTQLQIEISA-N	273.311	2.540	0	50	CFAA	
c1cnc(-c2noc(Cc3c[nH]c4ccccc34)n2)nc1	225556490	MDDQYOVOUUZIHT-UHFFFAOYSA-N	277.287	2.599	0	50	CFAA	
Cc1cc(C)cc([C@@H](O)CNC2CCN(C(C)C)CC2)c1	282525072	UXQQIOUQCOCCFI-SFHVURJKSA-N	290.451	2.799	0	50	CFAA	
NC(=O)[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1F	189474527	HZYUJJFVKAFJDC-WCQYABFASA-N	284.762	2.613	0	50	CFAA	
O=C(c1ccc(Br)c(F)c1)N1CCCC1	43578585	AUZRFYSGXUWWTL-UHFFFAOYSA-N	272.117	2.824	0	50	CFAA	in-vitro
CC(C)[C@@H](CNC(=O)c1c[nH]nc1C1CC1)c1cccnc1	190599225	QUIXPJLJOYBVDJ-CQSZACIVSA-N	298.390	2.852	0	50	CFAA	
Cc1ccc(CS(=O)(=O)c2ccccn2)cc1C	190834084	WIWZBLGPSVXDMZ-UHFFFAOYSA-N	261.346	2.672	0	50	CFAA	
CC(C)c1nc(C(=O)N2CCC([C@H](C)CO)CC2)cs1	652862093	YNFZIPGGYSDVBF-LLVKDONJSA-N	296.436	2.747	0	50	CFAA	
O=C1CC[C@@H](Cn2ccnc2-c2sccc2Cl)N1	1875248174	AVBCJIGQDNDBKZ-QMMMGPOBSA-N	281.768	2.544	0	50	CFAA	
CC(C)c1noc(N2C[C@@H](C(F)(F)F)OC(C)(C)C2)n1	330170197	BREDGHLISXPUKR-QMMMGPOBSA-N	293.289	2.739	0	50	CFAA	
O=C(O)c1ccc(Cl)cc1NCCCn1cccn1	128181004	HPCZZOUDQNZPJO-UHFFFAOYSA-N	279.727	2.737	0	50	CFAA	
CCc1ncc(CNC(=O)c2ccc3c(c2)[C@@H](C)CO3)o1	1615566041	NLYAHFZJEXGUOW-JTQLQIEISA-N	286.331	2.663	0	50	CFAA	
COC1(c2nc(-c3cnsc3)cs2)CCOCC1	1615588354	DPZSYVQUXKSTAD-UHFFFAOYSA-N	282.390	2.919	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC(=O)c2cccnc2)c1	12383670	ATFQTXZQPPKBPT-NSHDSACASA-N	286.331	2.590	0	50	CFAA	
Cc1cccc(CS(=O)(=O)NCc2ccccc2)c1	16577899	HVIYXOYVRYYZTK-UHFFFAOYSA-N	275.373	2.615	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccccc2Cl)n1	16623049	CENZJBUYPOKTOD-LLVKDONJSA-N	291.782	2.972	0	50	CFAA	
Cc1nn2c(=O)c(C)c(C)[nH]c2c1-c1ccccc1	18222727	VZFBGIXNXZSYAX-UHFFFAOYSA-N	253.305	2.615	0	50	CFAA	
Cc1nccc(NC(=O)N2CC[C@H](C3CCCC3)C2)n1	333820530	HMQPPPALBJREBR-ZDUSSCGKSA-N	274.368	2.829	0	50	CFAA	
CN(Cc1oc(-c2ccccc2)nc1C(=O)O)CC(F)F	652402404	CPYVTVXDBVOJGG-UHFFFAOYSA-N	296.273	2.737	0	50	CFAA	
Cc1n[nH]cc1CN[C@@H]1CCN([C@H](C)c2ccccc2)C1	248043958	UMFCHFGVXDEKTJ-RHSMWYFYSA-N	284.407	2.643	0	50	CFAA	
COC[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C1CC1	151485955	MWYOGUBNLJIFBN-GFCCVEGCSA-N	277.295	2.727	0	50	CFAA	
O=S1(=O)CC[C@H](CN2CCCC3(CCCCC3)CC2)C1	336149898	FNNQTBWIKINORL-OAHLLOKOSA-N	299.480	2.858	0	50	CFAA	
O=C1CC2(C(=O)NC3CC4(CCCC4)C3)CCC1CC2	2325797413	QIAKEDVYRYAXIQ-UHFFFAOYSA-N	275.392	2.975	0	50	CFAA	
CCc1nc2ccccc2n1C(=O)c1ccccc1C(=O)O	67571	UNJURFWKLGOXQA-UHFFFAOYSA-N	294.310	2.985	0	50	CFAA	
COc1ccc(C)cc1Nc1nc(C)cc(C)c1C(N)=O	185159	FHZAHEIYHHNZKI-UHFFFAOYSA-N	285.347	2.858	0	50	CFAA	
CC[C@H](OC(C)=O)c1ccc(OC(C)=O)c(OC)c1	238666	UVZNQPWBHULVCT-LBPRGKRZSA-N	266.293	2.635	0	50	CFAA	
COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2)c1	249040	IRDKTQAOIOTUMN-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)c(C)c1	272426	IFNFSNJADNXIRD-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
Cc1cc(C)n(C(=O)c2ccc(Br)cc2)n1	292706	RUOCNWFJSMLHSD-UHFFFAOYSA-N	279.137	2.951	0	50	CFAA	
Ic1cncc2ccccc12	331155	LRPCCFSUFGFVBO-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	
Cc1ccccc1O[C@H](C)C(=O)Nc1cccnc1	364770	BNNNWXDVDJMGKH-GFCCVEGCSA-N	256.305	2.796	0	50	CFAA	
CCc1c(C)sc(NC(=O)C2CC2)c1C(=O)OC	433867	RFXFOLNBHGIXMP-UHFFFAOYSA-N	267.350	2.754	0	50	CFAA	
C[C@@H]1CCCN(C(=O)COc2ccc(Cl)cc2)C1	860380	HRSLVAHGYNOECP-LLVKDONJSA-N	267.756	2.977	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(CCc3cccc(C)n3)C[C@H]21	2356162703	IXCKMNBVKGPOAV-JQHSSLGASA-N	288.435	2.806	0	50	CFAA	
Cc1cc(C)nc(Nc2nc(-c3ccccc3C)n[nH]2)n1	4472960	JXEAUPGVDKAYKP-UHFFFAOYSA-N	280.335	2.931	0	50	CFAA	
CC(C)CN(C)[C@@H]1CCCN(c2cccc(F)c2)C1=O	340684428	KUSNAARFNKRBEP-OAHLLOKOSA-N	278.371	2.909	0	50	CFAA	
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1	54618073	ZRODZECCHZZHBO-UHFFFAOYSA-N	299.326	2.939	0	50	CFAA	
Cc1cc(Cn2nc(-c3ccc(C)s3)ccc2=O)on1	225522842	VABGPVLGIMKGNZ-UHFFFAOYSA-N	287.344	2.625	0	50	CFAA	
CC(C)C[C@H]1NC(=O)N(Cc2cccc(C(C)C)n2)C1=O	225528789	TYVLKPIPUBQPPH-CQSZACIVSA-N	289.379	2.672	0	50	CFAA	
C[C@@H]1[C@H]2CCCN2CCN1Cc1cc(F)ccc1F	22078404	HJBQVDKHMZTIHJ-IAQYHMDHSA-N	266.335	2.633	0	50	CFAA	
C/C(=C\c1ccco1)CN(C)Cc1nncn1C(C)C	65531243	LQTXUEJJMAGKMQ-MDWZMJQESA-N	274.368	2.987	0	50	CFAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCNCC1	21635539	DPMMLWUTYVFXMS-UHFFFAOYSA-N	291.782	2.709	0	50	CFAA	
C[C@H](CCO)NCc1ccc(Cl)c(Br)c1	133551651	SQGJFRVQVVWMLP-MRVPVSSYSA-N	292.604	2.963	0	50	CFAA	
COc1cccc(-c2cnc([C@H]3CC(=O)N(C(C)C)C3)[nH]2)c1	20236052	CVMBRTAPHBKYNC-ZDUSSCGKSA-N	299.374	2.810	0	50	CFAA	
C[C@@H](CCc1ccccc1)N1CCN(c2ncccn2)CC1	23283323	GSIZPQOFMQUUMN-INIZCTEOSA-N	296.418	2.620	0	50	CFAA	
CC(C)n1cc(NC(=O)COCc2ccccc2)cn1	66411829	BMZBSZOCIKZLTJ-UHFFFAOYSA-N	273.336	2.619	0	50	CFAA	
Cc1nnsc1CNC(=O)C[C@@H]1CCc2ccccc21	65387966	VRVPOWLHZNOVRV-LBPRGKRZSA-N	287.388	2.583	0	50	CFAA	
Cc1csc(-c2noc(CCCc3ncc(C)o3)n2)n1	351084049	NLOBMTKUWVSSEP-UHFFFAOYSA-N	290.348	2.973	0	50	CFAA	
CC(=O)Nc1cc(C(=O)Nc2cccnc2)ccc1Cl	65362130	ZXUQFVROEIEJAE-UHFFFAOYSA-N	289.722	2.946	0	50	CFAA	
Clc1nccc(I)c1Cl	35270500	WRPBPDPXVUBWCR-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	in-vitro
Cn1ccnc1C(=O)N1CCC[C@@H]1c1ccc(F)cc1	215289179	FDOHGWAWSGCLPQ-CYBMUJFWSA-N	273.311	2.537	0	50	CFAA	
Cc1cc2ncn(CCOCC(F)F)c2cc1C	170604852	BLZNBJXGVQXZTO-UHFFFAOYSA-N	254.280	2.935	0	50	CFAA	
CC(C)CNC(=O)N1CCC[C@H](Nc2ccccc2)C1	122997111	BNMYXBILUUPFHU-HNNXBMFYSA-N	275.396	2.929	0	50	CFAA	
Cc1noc(C)c1[C@H](C)CNC(=O)Nc1ccc(F)cn1	122984966	CSOYSDWBXOOGFY-MRVPVSSYSA-N	292.314	2.751	0	50	CFAA	
CCCC[C@H]1CCCN1C(=O)c1cnc(SC)nc1	219332969	BLRDVUXKCRACKR-LBPRGKRZSA-N	279.409	2.993	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CC[C@@H](n2cc3ccccc3n2)C1	378587227	GVJFZKJFXCKTIW-CQSZACIVSA-N	294.358	2.760	0	50	CFAA	
CC(C)(C)C(=O)NCCN[C@H]1CCC[C@H](C(F)(F)F)C1	129745981	ZNHSGCQAQCNOHD-QWRGUYRKSA-N	294.361	2.859	0	50	CFAA	
CCc1nsc(N2CCCC[C@@H]2[C@H]2CCC[C@@H]2O)n1	450676799	FTLAHFVAOOSFHE-UTUOFQBUSA-N	281.425	2.620	0	50	CFAA	
O=C(O)CCN1CCSC[C@@H]1c1ccc(Cl)cc1	238161078	YYSYAUSWCKKILA-GFCCVEGCSA-N	285.796	2.905	0	50	CFAA	
O=C(Nc1ccc(SC(F)F)nc1)[C@H]1CCCCO1	127606674	QXCWTIINOVDMOY-SECBINFHSA-N	288.319	2.904	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cccc(Cl)c1Cl	13326129	KVQDPWGTFLCWHZ-QMMMGPOBSA-N	274.147	2.902	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)CCc2ccc(C)cc2C)C1	237290436	WVMJCURNRHDEFV-MRXNPFEDSA-N	288.435	2.694	0	50	CFAA	
CCc1c(C(=O)N[C@H]2COc3ccc(F)cc32)ccn1C	335904883	ABTNMSUVJZXJMG-ZDUSSCGKSA-N	288.322	2.590	0	50	CFAA	
CCc1noc([C@@H](C)NC(=O)c2cccc3cccnc23)n1	220059874	KEAFJGAVWGNOGF-SNVBAGLBSA-N	296.330	2.671	0	50	CFAA	
COC(=O)c1cccc(-c2ccccc2C(=O)O)c1	44199439	WAFGUHOIRJDARG-UHFFFAOYSA-N	256.257	2.838	0	50	CFAA	
Cc1cc(C(=O)CSc2cnn[nH]2)c(C)n1C1CC1	177369256	RYPCLAFUBCQEFD-UHFFFAOYSA-N	276.365	2.533	0	50	CFAA	
Cc1nnc(N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)o1	95374800	YNWCDAUSCPTHRD-GFCCVEGCSA-N	297.362	2.713	0	50	CFAA	
c1n[nH]cc1-c1nc([C@@H]2CCOC2)nn1C1CCCCC1	96138641	MPXUHWBYKCVGJU-LLVKDONJSA-N	287.367	2.677	0	50	CFAA	
Cc1ncnc(N[C@H](C)CCCC(C)(C)O)c1C	91794139	FUQLUFHRYLFNOQ-SNVBAGLBSA-N	251.374	2.835	0	50	CFAA	
Cc1nc(CN2CCC(c3nccn3C)CC2)cs1	91906851	SCQZQAXJOJXDMR-UHFFFAOYSA-N	276.409	2.565	0	50	CFAA	
CCCOc1c(CNc2ncccn2)cccc1OC	91635580	BARNFNGLYSEDDM-UHFFFAOYSA-N	273.336	2.886	0	50	CFAA	
OC1(c2ccc(F)cc2)CCN(Cc2cscn2)CC1	244724475	MUWDGHNABBGXPG-UHFFFAOYSA-N	292.379	2.766	0	50	CFAA	
COc1ncccc1NC(=O)CCn1c(C)ccc1C	253409616	MCPUQCKNEVRQOI-UHFFFAOYSA-N	273.336	2.537	0	50	CFAA	
Cc1nnc(CN2CCCC[C@H]2c2ccccn2)s1	299785863	MLTVZQFYDYSMOX-ZDUSSCGKSA-N	274.393	2.969	0	50	CFAA	
Cc1ncc2n1CC[C@@H](C(=O)Nc1ccc3cc[nH]c3c1)C2	1324622336	GJQLRGLFIGVLBY-CYBMUJFWSA-N	294.358	2.874	0	50	CFAA	
C[C@@H]1C[C@@H](N[C@H]2CCC(=O)N(C)C2)c2ccccc2S1	685939679	JXDLMNARVYJALB-MBNYWOFBSA-N	290.432	2.822	0	50	CFAA	
CC(C)C[C@@H](C(=O)N=c1cc[nH]cc1)n1cccc1	888104737	JVOJZTVTMFTBMM-AWEZNQCLSA-N	257.337	2.531	0	50	CFAA	
O=C(O)[C@H]1CN(Cc2cccc(Cl)c2)C[C@@H]1C1CC1	1549115847	DRIYIJOVZXTIKF-KGLIPLIRSA-N	279.767	2.883	0	50	CFAA	
C=CC(=O)N[C@@H]1C[C@H](OCc2ccccc2)C1(C)C	585140675	FDFOURZZYKYIQY-KGLIPLIRSA-N	259.349	2.673	0	50	CFAA	
CC(C)CN(CC(=O)O)C(=O)c1cccn1C1CCCC1	190716326	HKKZWEMWPSOEGI-UHFFFAOYSA-N	292.379	2.786	0	50	CFAA	
O=C(O)[C@@H](c1cccnc1)N1CC[C@H](Cc2ccccc2)C1	568059928	LYUVNIUUZIIGSE-NVXWUHKLSA-N	296.370	2.772	0	50	CFAA	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N[C@](C)(CN)C(C)C	569567678	VNCCAHYSGQVCKP-QSJFSLAZSA-N	298.471	2.850	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc3c(c2)C[C@H](N)C3)s1	1616033968	UEDSCIBGOVLWDF-CQSZACIVSA-N	272.417	2.903	0	50	CFAA	
CC[C@@H](NCc1ccc(Br)o1)[C@@H]1CCOC1	225475456	XFTWNZCWFWZDAM-MWLCHTKSSA-N	288.185	2.947	0	50	CFAA	
C[C@@H](C(=O)NC(C)(C)C)N1CC[C@@H](c2ccccc2)C1	229720205	JQVZWPFQFLTYMJ-DZGCQCFKSA-N	274.408	2.779	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)CCCCc1cccnc1)C2	1772805612	QNCDJPUSFHILKY-GOEBONIOSA-N	258.365	2.663	0	50	CFAA	
Oc1cccc([C@H](O)CNC23CC4CC(CC(C4)C2)C3)c1	5074060	YAXWJUCCMGIEJI-RBXDXQPVSA-N	287.403	2.984	0	50	CFAA	
Fc1ccc(N[C@@H]2CCCN(Cc3cc[nH]n3)C2)cc1F	12444785	OOCMTGJVMZLXSC-GFCCVEGCSA-N	292.333	2.764	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)C1CCN(C(=O)C(C)(C)C)CC1	16625687	AXNCEJKDKLNYNX-CYBMUJFWSA-N	294.439	2.672	0	50	CFAA	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1O	17123050	VOIQGFKCZWLILA-NXEZZACHSA-N	277.707	2.501	0	50	CFAA	
Cc1c(F)cccc1CN1C[C@@H]2CC[C@H]1CN(C)C2	248139139	PUGWTLWOMKPPEA-HIFRSBDPSA-N	262.372	2.660	0	50	CFAA	
CC(C)O[C@H]1C[C@@H](NC(=O)Cc2ccoc2)C1(C)C	331895033	AUDNGKDFRCOQBU-OLZOCXBDSA-N	265.353	2.530	0	50	CFAA	
NCCCC(=O)N1Cc2ccccc2-c2ccccc2C1	237909432	TXAUVCCMVVHKQK-UHFFFAOYSA-N	280.371	2.935	0	50	CFAA	
Cc1nc2ccnn2cc1C(=O)N1C[C@H](C)CC(C)(C)C1	336184881	BKHCIBFHKUFYCG-LLVKDONJSA-N	286.379	2.546	0	50	CFAA	
Nc1c(Cl)cccc1I	12336367	UTFIHWOTCWJTGT-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	in-vitro
COc1cc(C)sc1C(=O)N1C[C@H](C)[C@@](O)(C(C)C)C1	253478731	MVHAWFPNOPYHKU-BONVTDFDSA-N	297.420	2.544	0	50	CFAA	
CCCOc1ccc(Cl)cc1C(=O)N1CCC[C@@H](N)C1	157793461	HYSQFIFSCPCZKV-GFCCVEGCSA-N	296.798	2.692	0	50	CFAA	
Cc1cc(CN2CCCC[C@H]2c2nc[nH]n2)ccc1F	585140432	DVPGUMFMHHPUPP-AWEZNQCLSA-N	274.343	2.979	0	50	CFAA	
Cc1noc(C)c1[C@H](C)C(=O)Nc1nccnc1C1CC1	906418684	WARNVONVKVMVLX-QMMMGPOBSA-N	286.335	2.701	0	50	CFAA	
Cc1nc2cc(-c3ccc(C(N)=O)cn3)ccc2s1	1243935979	SGHJIVIPZIVZIR-UHFFFAOYSA-N	269.329	2.766	0	50	CFAA	
S=C(NNc1ccccn1)N[C@@H]1CCCc2ccccc21	952881755	MTAMTTPFWGDKOE-CQSZACIVSA-N	298.415	2.950	0	50	CFAA	
CCc1nn(C)c(Cl)c1-c1nc(C(C)(C)COC)no1	952876148	CKRVZGGHFQJGHM-UHFFFAOYSA-N	298.774	2.610	0	50	CFAA	
F[C@@H]1COC[C@@H]1NCc1cccc(-c2ccccn2)c1	1875284243	SDLCEHNWGDSWMN-ZBFHGGJFSA-N	272.323	2.575	0	50	CFAA	
Cc1ccccc1[C@@H](C)C(=O)NC1CC(c2ncc[nH]2)C1	1775997201	XWZHSRJAHXVUKS-IYXRBSQSSA-N	283.375	2.884	0	50	CFAA	
Cc1[nH]nc(CNc2cc(Cl)nc(NC3CC3)n2)c1C	1775991154	HWLMDIHXMPSTOP-UHFFFAOYSA-N	292.774	2.656	0	50	CFAA	
Cc1cccc(C(=O)N(C[C@@H](C)C(=O)O)C2CC2)c1C	237375221	MRNNSTBFAOLBFO-LLVKDONJSA-N	275.348	2.629	0	50	CFAA	
C[C@@H](c1ccccn1)N(C)Cc1cccc(C(=O)O)c1	263402191	ILJFEMFUBWFMMP-LBPRGKRZSA-N	270.332	2.973	0	50	CFAA	
CC(C)n1cnnc1CN(C)Cc1ccsc1	65387271	XIFQETVGLBXXOW-UHFFFAOYSA-N	250.371	2.553	0	50	CFAA	
COc1ccc(OC[C@@H](O)CSc2ccccn2)cc1	11692533	SJLMRRIMCRYGND-GFCCVEGCSA-N	291.372	2.622	0	50	CFAA	
COCc1cc(Cl)nc(-c2csc(C)n2)n1	166486	JKIXRKFVMUZSRT-UHFFFAOYSA-N	255.730	2.708	0	50	CFAA	
CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(N)=O)C1	218454	GFSZVGGFYXGNQA-MRVPVSSYSA-N	266.410	2.970	0	50	CFAA	aggregator
CCN(CC)C(=O)[C@@H]1CCCN(Cc2cccs2)C1	239715	WKVNJYXAQPCQQT-CYBMUJFWSA-N	280.437	2.829	0	50	CFAA	
Fc1ccc(CNCc2ccc3c(c2)OCO3)cc1F	292672	JLEOBZUWXJDTQC-UHFFFAOYSA-N	277.270	2.983	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)c1C	397071	MXZZNTLNUXUPIL-TXEJJXNPSA-N	262.353	2.945	0	50	CFAA	
Cc1c(C(=O)NC2=NCCS2)oc2ccccc12	1055911	TXQDHEIXMMNOAS-UHFFFAOYSA-N	260.318	2.574	0	50	CFAA	
O=C(O)CCCCc1cc2c(s1)CCCC(=O)N2	2473741	MJDCHMDJDVHREH-UHFFFAOYSA-N	267.350	2.820	0	50	CFAA	
Cc1c(C=O)[nH]c(Cc2[nH]c(C=O)c(C)c2C)c1C	2519585	CGQYPCRRAIAKLE-UHFFFAOYSA-N	258.321	2.792	0	50	CFAA	
O=C(c1cc(Br)ccc1F)N1CCCC1	4541917	TTXXNNHVEFPIEN-UHFFFAOYSA-N	272.117	2.824	0	50	CFAA	
CCS(=O)(=O)Nc1ccc(Cl)cc1Cl	6048789	WEBWYAHCLAURSA-UHFFFAOYSA-N	254.138	2.755	0	50	CFAA	
CCc1ccc2oc(Br)c(CC(N)=O)c2c1	6660213	IMUCFTJRYGIAOL-UHFFFAOYSA-N	282.137	2.786	0	50	CFAA	
CCN1CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1	6725895	ZLLPOVPZPSDAHK-UHFFFAOYSA-N	297.786	2.518	0	50	CFAA	
C[C@H](NCc1cc[nH]n1)C(F)(F)c1ccccc1	863983597	ITKPCTSJWMLLIN-JTQLQIEISA-N	251.280	2.680	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)Cc2ccccc2O)c1	55120499	JZLCGDKGCQGQEZ-AWEZNQCLSA-N	298.386	2.728	0	50	CFAA	
Cc1ccccc1CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	101026971	BEELKLAPTNMTEH-SDADXPQNSA-N	281.355	2.692	0	50	CFAA	
Cc1ccc([C@H](N)C(=O)N(C)Cc2ccccc2F)cc1	228076347	TYVDICPBWRJTRJ-INIZCTEOSA-N	286.350	2.793	0	50	CFAA	
Cc1noc2ncnc(N3CC[C@H](C)C4(CCC4)C3)c12	367146182	PHRLTQOBDDAUNU-JTQLQIEISA-N	272.352	2.943	0	50	CFAA	
COCCN(C/C=C/c1ccccc1)Cc1cc(C)nn1C	55060660	OTSWRBSESFXSSY-JXMROGBWSA-N	299.418	2.890	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1c(O)cccc1O	67673251	LRTZWPPITHUNTB-LLVKDONJSA-N	261.321	2.669	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCN(C)[C@H](C)[C@H]2C)cc1	230207368	JYUPEARTTUDPCL-HZPDHXFCSA-N	288.435	2.869	0	50	CFAA	
C[C@H]1CN(CCCOc2ccccc2F)C[C@H](C)O1	20168075	NHJGDYFTOHMSNE-STQMWFEESA-N	267.344	2.704	0	50	CFAA	
CC[C@](C)(NCc1c[nH]nc1C)c1nc(C)cs1	174504175	LTIXUDNVBYWVEL-ZDUSSCGKSA-N	264.398	2.898	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@@H]1Cc2cc(F)ccc2O1	126758690	ZQDFKYLQZYKQIQ-AWEZNQCLSA-N	275.254	2.907	0	50	CFAA	
CNC(=O)c1cccc(-n2cnc(-c3ccccc3)c2)c1	65461285	GGPKHQKHTKBLON-UHFFFAOYSA-N	277.327	2.899	0	50	CFAA	
CCN(CC)C(=S)NC(=O)/C=C/c1cccs1	2468969	IMGLLMYYGNXANB-BQYQJAHWSA-N	268.407	2.504	0	50	CFAA	
CCOc1ccc([C@@H]2CCCN2CCC(=O)O)cc1	236883678	WCNJNCBODCMYMW-AWEZNQCLSA-N	263.337	2.697	0	50	CFAA	
CCc1cc(NC(=O)c2c(C)cnn2C)ccc1C	335651494	WANFLHSZTIGIPE-UHFFFAOYSA-N	257.337	2.852	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NCCn1cccc1	252586462	QEHYRFXJOVPHRU-QLFBSQMISA-N	275.396	2.851	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)NC[C@@H]1CCCNC1	77520282	UBFDZJVYGILEES-CQSZACIVSA-N	294.826	2.779	0	50	CFAA	
O=C(O)C1(Oc2ccccc2)CCN(c2ccncc2)CC1	72474577	TWUWFGGPPJWDJZ-UHFFFAOYSA-N	298.342	2.584	0	50	CFAA	
CC[C@H](Nc1ncnc2c1c(C)nn2C)c1cccnc1	72418528	UIGVNHXJQGOPOU-LBPRGKRZSA-N	282.351	2.630	0	50	CFAA	
CCOC(=O)c1ccnc(Sc2ccc(N)cc2)c1	83251966	HWKCOIVKSGUQBI-UHFFFAOYSA-N	274.345	2.992	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)Nc1cccc(F)c1F	49414705	GTQDNQJLIIXHIS-SECBINFHSA-N	270.279	2.513	0	50	CFAA	
COc1ccc(-c2ccc(-n3cccc3)nc2)c(OC)n1	426529408	PNMVIYXPNWLZJP-UHFFFAOYSA-N	281.315	2.952	0	50	CFAA	
CCOC(=O)c1cc(OCC)c(OC(C)C)cc1N	44124125	GFGRPQKBRIJOGP-UHFFFAOYSA-N	267.325	2.631	0	50	CFAA	
Cc1cccc(CCNC(=O)N2CCC(F)(F)CC2)c1	426477946	DEMYROSAJJXIFG-UHFFFAOYSA-N	282.334	2.978	0	50	CFAA	
CCC[C@@H]1CN(Cc2nc3ccccc3[nH]2)C[C@H]1N(C)C	82108799	YFMFXEUQCPILSZ-CZUORRHYSA-N	286.423	2.725	0	50	CFAA	
Cc1ccc(CN(C)c2cc([C@@H]3CCOC3)ncn2)cc1	426441739	HKJXWHDCGGEISL-OAHLLOKOSA-N	283.375	2.925	0	50	CFAA	
CNc1ccccc1C(=O)NC[C@H]1CCCO[C@@H]1C(C)C	293663792	HVEOIMNULFPQLF-CZUORRHYSA-N	290.407	2.909	0	50	CFAA	
CCc1cc(-c2cccc(N)c2)nc(N2CCCC2)n1	97475447	RRURFLBSBRFBMR-UHFFFAOYSA-N	268.364	2.888	0	50	CFAA	
CCOC(=O)CNC1(c2ccccc2)CCCCC1	96026946	VGKLKWJKNUTJAL-UHFFFAOYSA-N	261.365	2.999	0	50	CFAA	
O=C(c1ccnc(/C=C/c2ccccc2)c1)N1CCOCC1	97785120	UDOMMLQBAVNRLN-VOTSOKGWSA-N	294.354	2.724	0	50	CFAA	
Cc1n[nH]cc1-c1ccc(C(=O)N2CCCCC2)o1	534580418	VTAXCSGMKJYEPW-UHFFFAOYSA-N	259.309	2.604	0	50	CFAA	
Cc1cccc([C@H](NC(=O)Cc2c(C)n[nH]c2C)C2CC2)n1	827847708	GCRRFSVGSBQAJT-QGZVFWFLSA-N	298.390	2.540	0	50	CFAA	
COc1ccc2nc(CN[C@@H]3CCCSC3)[nH]c2c1	584892041	WUKLBEZRBBXRQY-SNVBAGLBSA-N	277.393	2.557	0	50	CFAA	
CC(C)(C)c1ncc(CN2CC(C(F)(F)F)C2)cn1	585136221	WSQIRSTXMOPZCQ-UHFFFAOYSA-N	273.302	2.768	0	50	CFAA	
CCC[C@@]1(CO)CCCN(CCCn2cccc2)C1	670454389	GRNQAJQJFDDPNQ-MRXNPFEDSA-N	264.413	2.753	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@](O)(C(F)(F)F)CC1	72208820	MFZCPLQJSDHUOD-LLVKDONJSA-N	283.290	2.701	0	50	CFAA	in-vitro
CN(C(=O)[C@H]1CCC[C@H]1C1CCNCC1)C1CCCC1	1875292087	WDJPOVMAGMBQCX-HOTGVXAUSA-N	278.440	2.803	0	50	CFAA	
CCNc1nc(C)c(C(=O)N2C[C@H]3CC=CC[C@H]3C2)s1	881434516	YUBZLDCRQBTAOW-TXEJJXNPSA-N	291.420	2.922	0	50	CFAA	
C=CC(=O)N[C@@H]1CC[C@H](c2ccccc2)C[C@H]1OC	1776000346	VPVZSUSNFKHZNY-RRFJBIMHSA-N	259.349	2.640	0	50	CFAA	
CCN(OC)C(=O)c1ccc(-n2nc(C)cc2C)cc1	1351003624	DGCYVJSXSUHZSC-UHFFFAOYSA-N	273.336	2.513	0	50	CFAA	
Cc1ccc(Cl)c(OCCCN2CCOCC2)c1	19770588	JNAFTAVQVFJCNX-UHFFFAOYSA-N	269.772	2.750	0	50	CFAA	
Ic1cccc(OC2CC2)c1	95724939	FTOXNOKJZXXNES-UHFFFAOYSA-N	260.074	2.832	0	50	CFAA	in-vitro
COc1ccc(Cl)cc1NC(=O)n1ccnc1	399160	ZRYOZNVVGWDCPT-UHFFFAOYSA-N	251.673	2.625	0	50	CFAA	
COc1ccc(N(C)C(=O)[C@@H]2CCCO[C@@H]2C(C)C)cn1	408474810	RDUJONNNRAJAPO-UKRRQHHQSA-N	292.379	2.504	0	50	CFAA	
Cc1nc([C@H](C)N(C)CCCOc2ccccc2)n[nH]1	408521515	XFMIEFODKJKZRI-LBPRGKRZSA-N	274.368	2.575	0	50	CFAA	
Cc1cc(NC(=O)CCCc2cccs2)n(C)n1	170623238	WKKZTNJVMJRPGZ-UHFFFAOYSA-N	263.366	2.751	0	50	CFAA	
O=C(Nc1ccc(O)cc1)Nc1ccnn1CC1CC1	225509281	HKSGFBUOVIXYOO-UHFFFAOYSA-N	272.308	2.643	0	50	CFAA	
CCN(C)C(=O)Nc1cccn(Cc2ccc(C)cc2)c1=O	225508626	IGMYIDYFBZFJIE-UHFFFAOYSA-N	299.374	2.689	0	50	CFAA	
C[C@@H](C(=O)NCCCc1cc[nH]n1)c1c(F)cccc1F	225699512	YGIFKEZQHSWTRC-SNVBAGLBSA-N	293.317	2.540	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@@H](C)[C@H]1C	416081607	WMLLBYJVNXKLIG-WOPDTQHZSA-N	271.364	2.608	0	50	CFAA	
CCCc1nc2ccccc2n1C[C@@H](O)CSC	187730351	YIYRHWPQJBLYKQ-LLVKDONJSA-N	264.394	2.713	0	50	CFAA	
Cc1cnc([C@@H](NCc2cnc(C)n2C)C2CC2)s1	565241870	JAWNKONTUSWQKZ-ZDUSSCGKSA-N	276.409	2.734	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N2CCC[C@H]2c2nc[nH]n2)CC(C)(C)C1	585131232	PLFIYYUXSSWVFO-AGIUHOORSA-N	290.411	2.931	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ccncn1	585120877	SDHFCPVPHIJMRY-YXWQFLTLSA-N	285.391	2.966	0	50	CFAA	
CN(Cc1ccccc1OC(F)F)Cc1nccn1C	97370326	SUHXYKCDEZCTOX-UHFFFAOYSA-N	281.306	2.654	0	50	CFAA	
Cc1cccnc1NCCN[C@@H](C)CN1CCCCCC1	1506416519	GZHVLCMLFNDANM-INIZCTEOSA-N	290.455	2.656	0	50	CFAA	
CC(C)(C)NC(=O)N1CCC[C@H](OCc2ccccn2)C1	1506396430	GJOWMSNFUZYXHZ-AWEZNQCLSA-N	291.395	2.571	0	50	CFAA	
Brc1cnc(NCc2ccccc2)nc1	1495471	SEJMYSXXRMYOGT-UHFFFAOYSA-N	264.126	2.851	0	50	CFAA	in-vitro
Cc1nc(-c2cc(C(=O)N3CC[C@H](F)C3)co2)cs1	1615627355	XRWVPROIDQZBCZ-JTQLQIEISA-N	280.324	2.896	0	50	CFAA	
Cc1nc(C)c(CNC(=O)c2ccc(-c3ccccc3)[nH]2)[nH]1	1646074696	PLDUJHSQTRMWDA-UHFFFAOYSA-N	294.358	2.952	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)CCc1ccc(F)c(F)c1)C2	1775979270	KEDBDNSSWVCVCR-ABAIWWIYSA-N	265.303	2.766	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)CCc1cc(Cl)no1)C2	1772806782	DXBBUFCVKORTDC-RNCFNFMXSA-N	268.744	2.519	0	50	CFAA	
Cc1nccc(-c2nccn2-c2ccc3ncn(C)c3c2)n1	1775980595	DRSLMPDVCTXBBI-UHFFFAOYSA-N	290.330	2.524	0	50	CFAA	
CN(C)C(=O)c1cccc(NC(=O)c2ccccc2F)c1	12947747	XNNZFGYSOCAEKV-UHFFFAOYSA-N	286.306	2.780	0	50	CFAA	
CCSc1nc(O)c(CC)c(=O)n1[C@H](C)CC	15919524	YZNDUUXCXYAYQJ-MRVPVSSYSA-N	256.371	2.594	0	50	CFAA	
O=c1[nH]c(CSc2ccccn2)nc2ccccc12	18244510	HTDOJXWQGHYADR-UHFFFAOYSA-N	269.329	2.610	0	50	CFAA	
C[C@@](O)(CNC(=O)CC(F)(F)F)c1ccccc1Cl	156032322	HUWAYLCAMFDWBM-LLVKDONJSA-N	295.688	2.616	0	50	CFAA	
CC(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2	227457	ULJGUGMJUHAPRS-UHFFFAOYSA-N	267.350	2.920	0	50	CFAA	
Cn1c(S)nnc1COc1ccc(C(C)(C)C)cc1	2522212	VFJHCIUJARGAOD-UHFFFAOYSA-N	277.393	2.980	0	50	CFAA	in-vitro
c1ccc(C2(c3nc(Cc4ccon4)no3)CC2)cc1	225595175	QTDHUEAEVUUUDF-UHFFFAOYSA-N	267.288	2.728	0	50	CFAA	
COc1cc(C(C)(C)C)cc(-c2cc(N)[nH]n2)c1OC	4234689	OZLAPCHPIORWPR-UHFFFAOYSA-N	275.352	2.974	0	50	CFAA	in-vitro
Cc1cc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c(C)o1	131949493	YQLZCMBCSNLLLW-CYBMUJFWSA-N	285.299	2.725	0	50	CFAA	
CC(C)CCN1CCOc2ccccc2[C@@H]1C(=O)O	903929305	WMPNRAJBDFFGOF-CQSZACIVSA-N	263.337	2.553	0	50	CFAA	
Cc1cccc(C2=N[C@H](Cc3ccccc3)CO2)n1	213180667	DERMNSMASFMDOJ-CQSZACIVSA-N	252.317	2.778	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)CCC(F)(F)F	225389613	RWGDJTWLBZXUEX-UTLUCORTSA-N	293.285	2.573	0	50	CFAA	
O=C1Nc2ccccc2CC[C@@H]1N1CCCCCC1	252483148	DWBHRWYUFQMUGH-HNNXBMFYSA-N	258.365	2.816	0	50	CFAA	
O=C(O)[C@H]1CCCN(c2nnc(-c3ccccc3)s2)C1	263443325	XUVJTQQOICXQBO-NSHDSACASA-N	289.360	2.506	0	50	CFAA	
Fc1ccccc1N1CCN(Cc2ccncc2)CC1	71930846	BCIYHCWZQWHBBC-UHFFFAOYSA-N	271.339	2.543	0	50	CFAA	
O=C(CCC1CCC1)Nc1ccc(O)c(C(=O)O)c1	633138330	KNCFQXVNLDRFKM-UHFFFAOYSA-N	263.293	2.609	0	50	CFAA	
CNC(C)(C)c1cn(-c2cccc3ccccc23)nn1	656436998	UFUZKANQWVFYRV-UHFFFAOYSA-N	266.348	2.875	0	50	CFAA	
Oc1ccnc(SCc2cccc(F)c2F)n1	716016392	BWXAWOUNGQPDGY-UHFFFAOYSA-N	254.261	2.753	0	50	CFAA	
O=C(CNC(=O)C1CCCCC1)Nc1ccccc1Cl	305198	GGEMOSHEJQZOMO-UHFFFAOYSA-N	294.782	2.975	0	50	CFAA	
Cc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1	331795	HIJXUSZHEOZZLL-UHFFFAOYSA-N	294.357	2.550	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c(C)c1	396879	JKJDVUBOKIYPAH-CHWSQXEVSA-N	262.353	2.945	0	50	CFAA	
CC(C)CCOc1ccc(CNC(=N)N)cc1Cl	1269349	FTGVOLGJWCJSIQ-UHFFFAOYSA-N	269.776	2.748	0	50	CFAA	
Cc1ccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)c(F)c1	2356143888	BLPSMSYZICCIMX-UHFFFAOYSA-N	258.256	2.592	0	50	CFAA	
CCC(=O)c1ccccc1OCCCCn1cncn1	2845184	WPVSUNPUACDJTG-UHFFFAOYSA-N	273.336	2.730	0	50	CFAA	
COc1ccc(C(=O)N2CCc3ccccc3C2)cc1	4010639	XXUJYVMHIDEPAF-UHFFFAOYSA-N	267.328	2.894	0	50	CFAA	
COC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C	4171547	IHIMTTHXLDZHGU-DLUQRMLASA-N	293.407	2.517	0	50	CFAA	
CN(C)C1CCC(N[C@@H]2[C@@H]3CCO[C@@H]3C23CCCC3)CC1	225635376	QVGKBBQQCDHIST-ZKLCHKPXSA-N	292.467	2.797	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/Nc1ccc2c(c1)OCO2	100463631	OVDHERLTJMCEIJ-WQLSENKSSA-N	280.283	2.820	0	50	CFAA	
C[C@H](CCc1ccccc1)N1CCN(c2ncccn2)CC1	23283324	GSIZPQOFMQUUMN-MRXNPFEDSA-N	296.418	2.620	0	50	CFAA	
Cc1ccsc1CCNC(=O)c1cc(C2CC2)n[nH]1	20138141	LTJUXHIHFSCJJT-UHFFFAOYSA-N	275.377	2.630	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)Nc1cn(C)nc1C	178467045	APXMMGDXSMEUKI-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
CCOC(=O)c1cccnc1-c1cccc(C(=O)O)c1	67920657	ACKJHHPLPUAYNW-UHFFFAOYSA-N	271.272	2.624	0	50	CFAA	
Clc1ccc(CNCC2(Br)CC2)cn1	952877749	UUXKOYHSDHLVKV-UHFFFAOYSA-N	275.577	2.752	0	50	CFAA	
Cc1nccn1CC1(CNC2Cc3ccccc3C2)CC1	65371375	DCETXTIONFBRIE-UHFFFAOYSA-N	281.403	2.729	0	50	CFAA	
CN(C)C(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	67770520	CFCXAIJZPBQUHL-DLBZAZTESA-N	298.386	2.672	0	50	CFAA	
O=C1C[C@H]2CC[C@@H](CN1)N2c1nc(-c2ccccc2)cs1	65507106	QWVWCVVAGOYPDO-OLZOCXBDSA-N	299.399	2.667	0	50	CFAA	
O=C(Nc1ccc2sncc2c1)c1ncncc1Cl	170607252	HTJKYSVKNQZBPA-UHFFFAOYSA-N	290.735	2.992	0	50	CFAA	
C[C@H](Cc1cccs1)c1nc([C@H]2CCOC2)no1	120522026	GVMHZWYIPBSFGF-ZJUUUORDSA-N	264.350	2.981	0	50	CFAA	
CSc1ccc2c(c1)CCN(C[C@H]1CCCNC1)C2	214980363	OEUQSXZFHIWQDL-ZDUSSCGKSA-N	276.449	2.766	0	50	CFAA	
CCc1nsc(N2CCCN(c3ccccc3)CC2)n1	253432740	NIDJHCYIOJLTOF-UHFFFAOYSA-N	288.420	2.817	0	50	CFAA	
CCN1CCC[C@H](N2CCC[C@@H](CN3CCCCC3)C2)C1	32519410	GNIWFILOVKJHGZ-ROUUACIJSA-N	293.499	2.669	0	50	CFAA	
O=C(C1CC=CC1)N(Cc1ccncc1)C[C@H]1CCCO1	76985383	LBALSQCTAKIMOB-MRXNPFEDSA-N	286.375	2.555	0	50	CFAA	
Cc1cc(C(=O)NC[C@]2(C)CCCO2)nc2ccccc12	124403490	UMEKCSQEZNHYST-KRWDZBQOSA-N	284.359	2.842	0	50	CFAA	
Cc1nnc(N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)nc1C	330111773	RIZSZFQJYXYPOM-QLFBSQMISA-N	266.348	2.629	0	50	CFAA	
CCCCNC(=O)c1ccc(Oc2ncccn2)cc1	72437234	ZRJFWDPGDXPBCV-UHFFFAOYSA-N	271.320	2.799	0	50	CFAA	
O=C(O[C@H]1C=Cc2ccccc2[C@@H]1O)c1ccccc1	38328363	HTGSBYSSVSBBBO-HOTGVXAUSA-N	266.296	2.972	0	50	CFAA	
c1ccc2nn([C@@H]3CCN(Cc4cncs4)C3)cc2c1	371579216	IRUNDKBMIQJOOV-CYBMUJFWSA-N	284.388	2.940	0	50	CFAA	
O=C(CSc1ccccc1)N1CCC[C@H]1[C@@H]1CCCO1	284748390	RBDKYYFTQUYSMA-GJZGRUSLSA-N	291.416	2.949	0	50	CFAA	
O=C(CCC(F)(F)F)N(Cc1nccs1)C1CC1	223219409	JCVBURTWISBTDT-UHFFFAOYSA-N	278.299	2.977	0	50	CFAA	
Cc1cc(NCc2ccc(C(=O)O)cc2)nc(C2CC2)n1	263474924	FDZPQUZXAKIJMX-UHFFFAOYSA-N	283.331	2.973	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCCCC2)[C@H]1CCCO1	48925970	JRMQHATXLYMHST-LLVKDONJSA-N	280.393	2.920	0	50	CFAA	
CCN(CC)OCCCOC(=O)c1ccccc1	45069032	WVHGSBMHTYDPRE-UHFFFAOYSA-N	251.326	2.507	0	50	CFAA	
CSc1cccc([C@H](C(=O)O)N2CCSCC2)c1	95391798	VRJLZSJIILEBHI-GFCCVEGCSA-N	283.418	2.583	0	50	CFAA	
Cc1cc(-c2cc(F)ccc2F)nc(N2CCOCC2)n1	426441709	FFPICQAXZOBULQ-UHFFFAOYSA-N	291.301	2.567	0	50	CFAA	
CC[C@@H](C)Oc1ccc(-c2nc3c([nH]2)CCCNC3=O)cc1	95511318	OHJWXRXLNJRLHB-LLVKDONJSA-N	299.374	2.930	0	50	CFAA	
C[C@@H](c1ccc(-c2cncc(N(C)C)n2)cc1)N(C)C	97657278	SJLMPFCFPGXQRT-LBPRGKRZSA-N	270.380	2.832	0	50	CFAA	
CC(C)C[C@H](C)CC(=O)N1CCOc2ncccc21	177244683	AUWFIDWCIGTRJN-LBPRGKRZSA-N	262.353	2.879	0	50	CFAA	
CCCCC[C@@H](C)N1C(=O)C2=C(CCCC2)[C@H]1O	334163538	WGJHDKYMNGJELS-BXUZGUMPSA-N	251.370	2.986	0	50	CFAA	
O=C(c1cncc(-c2ccc3[nH]ccc3c2)n1)N1CCCC1	97475553	HNKXDZWNRSYDPB-UHFFFAOYSA-N	292.342	2.861	0	50	CFAA	
CCc1ncc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cn1	96138550	QNYFZZAHCYAIQN-UHFFFAOYSA-N	292.302	2.632	0	50	CFAA	
c1ccc(-c2nc(CN[C@H]3CCCOC3)co2)cc1	342309395	OHQCMONFACVFRL-ZDUSSCGKSA-N	258.321	2.610	0	50	CFAA	
Cc1cccc2c1OC[C@H](NC(=O)c1ncoc1C1CC1)C2	294810458	UUHCBTDIIYMNFT-CYBMUJFWSA-N	298.342	2.594	0	50	CFAA	
Cc1cc(=N)[nH]c(C)c1-c1ccc(CCC(=O)O)cc1	534645432	PETBLNNTAVEAJK-UHFFFAOYSA-N	270.332	2.795	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cccnc2N2CCCCC2)C1	299692851	WRYIJZNKDVBROG-CYBMUJFWSA-N	273.380	2.554	0	50	CFAA	
CCOc1ccc(NC(=O)NCC2CCOCC2)c(F)c1	299763103	YONWGZAZHUQIKW-UHFFFAOYSA-N	296.342	2.773	0	50	CFAA	
COc1ccc(-c2cc(CNC3CCOCC3)on2)cc1	584888119	ICEXHJNRVBCCTR-UHFFFAOYSA-N	288.347	2.619	0	50	CFAA	
Cc1nc(CN(C)Cc2nc3ccccc3[nH]2)n(C)c1C	584898238	HFBHONJLYCRDDT-UHFFFAOYSA-N	283.379	2.545	0	50	CFAA	
O=C(c1cccc(-c2cn[nH]c2)c1)N1C[C@H]2CC[C@H](C2)C1	584887853	RXKZEMZXNFWBCH-BETUJISGSA-N	281.359	2.949	0	50	CFAA	
Cc1nc2ccc(NCc3nnc(C)s3)cc2o1	585137365	VJNWMGHXXMLWBQ-UHFFFAOYSA-N	260.322	2.908	0	50	CFAA	
CC(C)c1cc(CN2CC[C@@H](O)CC(C)(C)C2)no1	670473338	NOGKDPSHZJLQML-CYBMUJFWSA-N	266.385	2.781	0	50	CFAA	
CCCCn1nc(C)nc1CCC1CCN(C)CC1	670455105	WJIMGGAAEGANAE-UHFFFAOYSA-N	264.417	2.661	0	50	CFAA	
CCOc1ccc(CN2CCC[C@@H](c3cc[nH]n3)C2)cn1	670449784	JSCAIWQGSPUXNL-CQSZACIVSA-N	286.379	2.583	0	50	CFAA	
CC(=O)Nc1cnc2c(c1)c(C)nn2Cc1ccccc1	685945191	DQVYLSIMWRBKIA-UHFFFAOYSA-N	280.331	2.746	0	50	CFAA	
CCCN1C[C@@H](NCc2ccc(F)c(Cl)c2)CC1=O	952962236	CJSGHAWERCTNTE-NSHDSACASA-N	284.762	2.580	0	50	CFAA	
CC(C)C1(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CC1	272088726	GAXYAUQYLIBPFX-AWEZNQCLSA-N	286.375	2.586	0	50	CFAA	
CC(C)C1(CNC(=O)c2cccnc2-c2cnn(C)c2)CC1	408517935	POXLAIKTARWLFQ-UHFFFAOYSA-N	298.390	2.648	0	50	CFAA	
C[C@@H]1CC[C@H](NC(=O)NCc2noc3c2CCCC3)C1	575603229	VDTROMFOQBPWCG-MNOVXSKESA-N	277.368	2.541	0	50	CFAA	
CCCc1nccnc1NC(=O)[C@H]1CC(C)(C)OC1(C)C	637410593	BBPFWJFVIGZCKA-LLVKDONJSA-N	291.395	2.961	0	50	CFAA	
CC(C)c1c(NC(=O)C(C)(C)O)cnn1-c1ccccc1	191902183	PVWBVKAFABZMJE-UHFFFAOYSA-N	287.363	2.705	0	50	CFAA	
Cc1ccn2cnnc2c1NC(=O)c1ccoc1C1CC1	585086554	MQTGJPJMOWQLKR-UHFFFAOYSA-N	282.303	2.760	0	50	CFAA	
CC[C@@](C)(OC)C(=O)Nc1cc2ccccc2cn1	1615587106	VPJYCFNTIFSKPR-OAHLLOKOSA-N	258.321	2.988	0	50	CFAA	
COc1cc(C)c(C(=O)c2ccccc2N)cc1OC	401193	ODSYCDBDWFPFDI-UHFFFAOYSA-N	271.316	2.825	0	50	CFAA	
Cc1nnc(N(C)CCCn2cccn2)c2ccccc12	1506428490	QQUPFYNGFZJICE-UHFFFAOYSA-N	281.363	2.661	0	50	CFAA	
CN(C)c1nccnc1NCCCc1ccccc1F	1529161223	CSVXKSZUTYFTHW-UHFFFAOYSA-N	274.343	2.726	0	50	CFAA	
C=CC(=O)N(Cc1ccncc1)Cc1cccs1	1120460101	BAKLQEFYBILLHG-UHFFFAOYSA-N	258.346	2.858	0	50	CFAA	
CN(Cc1cnc2ccccc2c1)c1cnn(C)c1	225627396	JTCSDFCUTANIJB-UHFFFAOYSA-N	252.321	2.605	0	50	CFAA	
COc1nc(N[C@H](c2cccnc2)C(C)C)ncc1F	1772700888	IMXXTBAUHZJAJF-LBPRGKRZSA-N	276.315	2.829	0	50	CFAA	
COc1ccc(Cl)cc1CNC[C@H]1CCCO1	5019517	WNIAHURKSJXAEO-GFCCVEGCSA-N	255.745	2.617	0	50	CFAA	
Cc1ccc2ncnc(N3CCC4(CCOCC4)CC3)c2n1	1857677911	DVRIGEVRKIQYEF-UHFFFAOYSA-N	298.390	2.730	0	50	CFAA	
Cc1cnn(CCNC(=O)c2oc3ccccc3c2C)c1	117816715	DHWIHPJJGNWQFD-UHFFFAOYSA-N	283.331	2.676	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	398719	XUYRYBKSIKYJMV-KBPBESRZSA-N	290.363	2.582	0	50	CFAA	
C[C@H](C(=O)O)N1CCC(c2nc3c(s2)CCCC3)CC1	331531906	KPENSMGDUIWVMF-SNVBAGLBSA-N	294.420	2.674	0	50	CFAA	
COCc1nc(C)cc(N[C@H](C2CC2)[C@@H]2CCCCO2)n1	585091301	ZCCMYCKFEJDRJZ-XJKSGUPXSA-N	291.395	2.691	0	50	CFAA	
CC(=O)c1ccc(O[C@@H]2CCCN(C)C2=O)cc1Cl	902683200	XZDQOKVIQHOUJM-CYBMUJFWSA-N	281.739	2.542	0	50	CFAA	
O=C(OCc1ccccc1)[C@@H]1C[N@]1Cc1ccccc1	1857776409	BFJUHMYAEJXNBP-WMZOPIPTSA-N	267.328	2.614	0	50	CFAA	
C[C@@H](NCCCNC(=O)c1cccs1)c1ccns1	863983657	LHKCOYPZSUEERE-SNVBAGLBSA-N	295.433	2.675	0	50	CFAA	
CN(C)[C@@H]1CC[C@@H]2CN(Cc3cncc(Cl)c3)C[C@H]2C1	1875272185	WFWGBYBJXUZBGB-IIAWOOMASA-N	293.842	2.897	0	50	CFAA	
C[C@@]1(c2nc(-c3ccc(OC(F)F)nc3)no2)CCCO1	1875290987	KWVVTIRNPNNZBE-ZDUSSCGKSA-N	297.261	2.759	0	50	CFAA	
CN(Cc1cccc(Cl)c1)[C@H](C(=O)O)C1CCOCC1	1875283024	BRWVNZSUZLABCC-AWEZNQCLSA-N	297.782	2.652	0	50	CFAA	
CC(=O)NCCCN[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1ccccc1	1875310853	FEVBXYZFPLZKEV-FJIDUMEYSA-N	286.419	2.685	0	50	CFAA	
COc1ccc(-c2cn(Cc3ccc(C)o3)nn2)cc1OC	899704848	UACSCWFPDWXFCU-UHFFFAOYSA-N	299.330	2.912	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2ccc(Cl)c(C)c2)C1	135212519	GQJTYFBGAGTJOK-LBPRGKRZSA-N	280.799	2.720	0	50	CFAA	
C[C@H]1CN(Cc2cnns2)C[C@H](c2ccsc2)O1	253393920	NJNDCOMIULXTGK-JOYOIKCWSA-N	281.406	2.562	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)Cc1cncn1C	177251251	NWOSWUBYZQLDNA-UHFFFAOYSA-N	279.771	2.714	0	50	CFAA	
C[C@@H]1CC(=O)c2cnc(N3CCc4ccccc43)nc2C1	1431642	AINFWUSRAJSJTC-NSHDSACASA-N	279.343	2.936	0	50	CFAA	
Fc1cc(F)cc(-c2nccn2[C@H]2CCOC2)c1	2100544587	ACHBHNWYISORCS-LBPRGKRZSA-N	250.248	2.790	0	50	CFAA	
Cc1cc2c(C)nc(Nc3ncc(C)c(N(C)C)n3)nc2o1	2100544628	BXQPWRAGVQYIEY-UHFFFAOYSA-N	298.350	2.748	0	50	CFAA	
Cc1cc(-c2cc(N)cc3c2OCCCO3)ccn1	2325773103	SSWINVRAWSMPAH-UHFFFAOYSA-N	256.305	2.801	0	50	CFAA	
CC(C)(C)c1ncc(CN2C[C@@H](CC(=O)O)C(C)(C)C2)o1	2325788344	ZROHOZHMGQMSNX-LLVKDONJSA-N	294.395	2.905	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)Nc1cccc(Cl)c1	95152	MWGYULMZHLTTJI-NSHDSACASA-N	254.717	2.641	0	50	CFAA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	101175	BNGKTBVBWYCKAF-JTQLQIEISA-N	273.785	2.761	0	50	CFAA	
Cc1ccc(NC(=O)C[C@H]2Nc3ccccc3NC2=O)cc1	146741	MCQNIEJDSDQIDA-OAHLLOKOSA-N	295.342	2.756	0	50	CFAA	
O=C(NCc1ccc(F)cc1)c1cc2ccccc2oc1=O	205270	CTCNGGQFUUGMPD-UHFFFAOYSA-N	297.285	2.862	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)N1CCc2ccccc2C1	279166	NLHBADJMISNLEM-UHFFFAOYSA-N	294.354	2.844	0	50	CFAA	
CCCc1cc(=O)oc2c(C)c(OC(C)=O)ccc12	451538	IOMDMAGMFWWJNI-UHFFFAOYSA-N	260.289	2.979	0	50	CFAA	
NC(=O)C1CCN(C2CCC(c3ccccc3)CC2)CC1	757682	MJRRNSQGWYXQAY-UHFFFAOYSA-N	286.419	2.910	0	50	CFAA	
O=C(CSc1ccccn1)Nc1ccccc1F	2475546	VCWPYQBUIFTEFT-UHFFFAOYSA-N	262.309	2.952	0	50	CFAA	
Cc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)cc1	3243293	DAUSSUIGVKTKNL-UHFFFAOYSA-N	277.327	2.947	0	50	CFAA	
Cc1ccccc1-n1c(S)nnc1-c1ccncc1	3246539	VDOCMXPONDDKGI-UHFFFAOYSA-N	268.345	2.926	0	50	CFAA	
CC(C)C[C@H](NC(=O)c1ccc(OC(C)C)cc1)C(=O)O	4064547	KZDGBADUKXFACQ-AWEZNQCLSA-N	293.363	2.703	0	50	CFAA	biogenic
O=C(O)CSCc1ccc(Br)cc1	4693831	RUCGXYOZVAWYCS-UHFFFAOYSA-N	261.140	2.767	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2cc(F)cc(F)c2)cc1	4839521	SMEDEIHNDDOVQL-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CCc1ccc(OC[C@H](O)CN2CCC(C)CC2)cc1	4990370	ZIWGGCSBKSRYGW-MRXNPFEDSA-N	277.408	2.721	0	50	CFAA	
COC(=O)c1cccc(OC(=O)c2ccc(F)cc2)c1	6743337	PIOOMNQHUBVMOZ-UHFFFAOYSA-N	274.247	2.832	0	50	CFAA	
Cc1nn2c3c(nnc2c1-c1ccccc1)C(=O)C[C@@H](C)C3	9303147	OKVLWOAHFPEKAH-JTQLQIEISA-N	292.342	2.865	0	50	CFAA	
Cc1ccc(SCCN(C)C(=O)c2cn[nH]c2)cc1	20448953	DNZMYYHXZOQBKG-UHFFFAOYSA-N	275.377	2.582	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1	122311234	JKHFDNANDYEECY-NSHDSACASA-N	273.163	2.557	0	50	CFAA	
Cn1c(-c2ccc(S(=O)(=O)O)s2)nc2ccccc21	100637433	TYACUGOMYKFGJJ-UHFFFAOYSA-N	294.357	2.549	0	50	CFAA	
Cc1cc(CC(=O)N2[C@H](C)CCCN2c2ccccc2)on1	63833485	BFANJCKQOLMUIF-CQSZACIVSA-N	299.374	2.958	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](c2nc(C)no2)C(C)C)cc1	112028947	YMFMPWRJGJRZFO-CYBMUJFWSA-N	273.336	2.814	0	50	CFAA	
C[C@H]1CN(Cc2nc3ccccc3[nH]2)CC(C)(C)O1	119543480	BFNSOWMRTCMUES-NSHDSACASA-N	259.353	2.562	0	50	CFAA	
Cc1[nH]nc(C(=O)N[C@H](c2ccccc2)[C@H]2CCOC2)c1C	329171701	KSYOJCOZGLUOBK-GOEBONIOSA-N	299.374	2.534	0	50	CFAA	
Cc1noc(-c2ccc(-c3cccc(C(=O)O)c3)nc2)n1	67588474	YZCAUUPCMZEAGH-UHFFFAOYSA-N	281.271	2.805	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)N1CC[C@]2(CCCNC2)C1	67490869	NEPSNXQPGBNAOI-INIZCTEOSA-N	291.370	2.742	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H]1c1csc(N)n1	30678302	FENBXFSBJDNUKQ-VIFPVBQESA-N	269.370	2.797	0	50	CFAA	
COc1cc2c(cc1OC)CN(Cc1ccc(O)cc1)CC2	201408	VZXLAXXEQBQLBP-UHFFFAOYSA-N	299.370	2.968	0	50	CFAA	biogenic
O=C(O)Cn1ccc(-c2cccc(C(F)(F)F)c2)n1	2571494	LPPGGWHLEXOHIJ-UHFFFAOYSA-N	270.210	2.654	0	50	CFAA	
CCCCCn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O	3632918	QVFBONQXEGYNMY-UHFFFAOYSA-N	292.360	2.947	0	50	CFAA	
Cc1ccccc1-c1cnc(NC(=O)[C@H]2CCNC2)s1	237698860	JSWGNFYLNMCOQM-NSHDSACASA-N	287.388	2.667	0	50	CFAA	
O=C([C@@H]1CC12CCSCC2)N1CCO[C@@H](C2CCC2)C1	334794467	MICRMKHIAILUAU-UONOGXRCSA-N	295.448	2.547	0	50	CFAA	
CC(C)CCNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C	33088926	DRCUTWCPBPFUPV-LBPRGKRZSA-N	298.386	2.895	0	50	CFAA	
C[C@@H]1CCN(CCc2cccs2)[C@@H]([C@@H](C)O)C1	242292540	YNBWQYZNPYOSMS-YRGRVCCFSA-N	253.411	2.772	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccncc2)C1	39953995	AREYBAUQIHNEEM-ZDUSSCGKSA-N	278.352	2.860	0	50	CFAA	
COc1ccc(CN2CCO[C@H](CC(C)C)C2)c(OC)c1	216236821	LKXDZYVOSCSKID-MRXNPFEDSA-N	293.407	2.951	0	50	CFAA	
CN1C[C@@]2(CCCN(Cc3ccsc3)CC2)OC1=O	72174138	SUWJWJRKNDSDFD-AWEZNQCLSA-N	280.393	2.555	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)CCO2)NCCC1CSC1	493625461	UDFGDNFAHWFHSQ-DUXPYHPUSA-N	289.400	2.504	0	50	CFAA	
c1cn2c(n1)C[C@H](NCc1cnc(C3CCC3)s1)CC2	494409561	ZHAQAEDQAQWXPC-GFCCVEGCSA-N	288.420	2.712	0	50	CFAA	
Cc1nc(C)c(NC(=O)[C@@H]2CCCC[C@]2(C)N)s1	262941679	IXPQDGYQYBTWBA-GWCFXTLKSA-N	267.398	2.606	0	50	CFAA	
Cc1ccc(N[C@H]2CCCN(CCc3ccccc3)C2)nn1	72429910	QFOVRFJAXWGLED-KRWDZBQOSA-N	296.418	2.904	0	50	CFAA	
COc1ccc(OCC(=O)N2CCC[C@H](C3CC3)C2)cc1	290841462	IHVIDDPSVQYRSR-AWEZNQCLSA-N	289.375	2.723	0	50	CFAA	
Cn1c(SCCCCCF)nnc1C1CCNCC1	426548746	IRFWYSIBXTVDRI-UHFFFAOYSA-N	286.420	2.514	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N(C)C1(C(N)=O)CCCC1	182411784	GDTIPXLLRYUECJ-UHFFFAOYSA-N	294.782	2.519	0	50	CFAA	
Cc1cc(-c2ccc(CN3CCCCC3)cn2)n[nH]1	426371988	HNXWWFDNDMRKBC-UHFFFAOYSA-N	256.353	2.766	0	50	CFAA	
CSc1cccc(CN(C)C(=O)[C@@H]2CCCCN2C)c1	97819700	TZFAGRNAWRJVTP-HNNXBMFYSA-N	292.448	2.851	0	50	CFAA	
c1cc(N2CCOCC2)ccc1-c1ccc2c(c1)OCO2	96140446	KRFYFMSGUUAMSV-UHFFFAOYSA-N	283.327	2.919	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)C1(COC)CCC1	97785150	ZSZIDCGCWUJBPU-AWEZNQCLSA-N	276.380	2.808	0	50	CFAA	
COc1cncc(C[C@@H]2COc3c(cccc3OC)C2)c1	95511112	UHJAKELGBICTDJ-ZDUSSCGKSA-N	285.343	2.893	0	50	CFAA	
Cc1cccc(C)c1OC1CN(C[C@H]2CCCOC2)C1	243932080	BSJMVFAVOWXJCN-OAHLLOKOSA-N	275.392	2.793	0	50	CFAA	
CC(=O)[C@@H]1CCc2cc(Br)ccc2O1	259617376	QRZCVKIYGBDGKZ-JTQLQIEISA-N	255.111	2.732	0	50	CFAA	
CCc1ccccc1N1CCN(CCC(C)(C)O)CC1	252499330	RYYAFCFMXDKGCY-UHFFFAOYSA-N	276.424	2.532	0	50	CFAA	
COC(=O)[C@H]1[C@@H](C(C)C)CCCN1C(=O)OC(C)(C)C	601014238	CLMBEWNHQZCNBX-VXGBXAGGSA-N	285.384	2.831	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)N2C(=O)OC(C)(C)C	263619757	VOIWKGSQCNYLBW-PHIMTYICSA-N	298.383	2.615	0	50	CFAA	
Cc1cccnc1[C@@H](NC(=O)Cc1c(C)n[nH]c1C)C1CC1	534585023	DZHJWDUYCLTXTF-KRWDZBQOSA-N	298.390	2.540	0	50	CFAA	
O=C(c1ncn(-c2ccc(Cl)cc2)n1)N1CCCCC1	261490545	GPBGVNYIAANTKS-UHFFFAOYSA-N	290.754	2.547	0	50	CFAA	
CC1(C)CC(Cc2ncnn2-c2ccncc2)CC(C)(C)N1	822293576	QDWWJJCDWKPYKX-UHFFFAOYSA-N	299.422	2.762	0	50	CFAA	
Cc1cccc2nc(CCN[C@@H]3CCSC3)[nH]c12	825230904	SHDQBXNNSFSKDL-LLVKDONJSA-N	261.394	2.509	0	50	CFAA	
Cc1cc(O)cc(NC(=O)[C@H](CC(=O)O)CC(C)C)c1	899793802	CHXYXLWZCODRGK-NSHDSACASA-N	279.336	2.776	0	50	CFAA	
Cn1ncc2c1CCC[C@@H]2N[C@@H]1C[C@@H]2CCCC[C@@H]21	712386023	KZODDFYIKVJCRS-NZBPQXDJSA-N	259.397	2.966	0	50	CFAA	
CSc1ccc(OC[C@H](O)CNC2CCCC2)cc1	580998836	IPPWCEBMFNOYII-CYBMUJFWSA-N	281.421	2.680	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)c1cc(C(C)C)no1	1529119556	JXRHNLDBYCZSQP-UHFFFAOYSA-N	276.340	2.965	0	50	CFAA	
CC(=O)c1cnc(NCc2cn3cc(C)ccc3n2)nc1C	1704329327	QVXJAPAURMFKQF-UHFFFAOYSA-N	295.346	2.556	0	50	CFAA	
CC(=O)NCCCN[C@@H]1C=C(c2ccccc2)CCC1	1615057281	QGKRXGGCDKFMKA-KRWDZBQOSA-N	272.392	2.738	0	50	CFAA	
Cc1cc(O)c(Cl)cc1-c1cncc(C(=O)N(C)C)n1	1772708584	IQPNVCKAJOCNEP-UHFFFAOYSA-N	291.738	2.513	0	50	CFAA	
C[C@H](Cn1cncn1)C(=O)Nc1cc(Cl)cc(Cl)c1	12383645	XSTMUQCMYVZXEN-MRVPVSSYSA-N	299.161	2.860	0	50	CFAA	
CN(C(=O)CSc1ccccn1)c1ccccc1	12600851	WJDRZSHGAARNQN-UHFFFAOYSA-N	258.346	2.837	0	50	CFAA	
CCc1nc2nc3c(cn2n1)C(=O)C[C@H](c1cccs1)C3	12653210	GUOIEKCWYVYTJL-SECBINFHSA-N	298.371	2.661	0	50	CFAA	
C/C=C/C(=O)Nc1cc(Cl)c(OC)cc1OC	2172488	RNOPCKIYOJRWFJ-SNAWJCMRSA-N	255.701	2.872	0	50	CFAA	
CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1	125622070	HUNLCRKWRKTJHM-UHFFFAOYSA-N	293.754	2.946	0	50	CFAA	
Cc1ccc([C@@]23OC(=O)C(C)(C)[C@H]2OC(=O)C3(C)C)cc1	141754	SISDSVFQKDDVBW-SJKOYZFVSA-N	288.343	2.725	0	50	CFAA	
CCOc1nc(C)ccc1-c1noc(-c2ccncc2)n1	498737	NVPAOMCVWRHFDJ-UHFFFAOYSA-N	282.303	2.901	0	50	CFAA	
CC(C)Oc1ccccc1CN1CC([C@@H]2C[C@H]2C(=O)O)C1	2325792662	BBCSWSLBWZPNQC-LSDHHAIUSA-N	289.375	2.626	0	50	CFAA	
O=C1CCC[C@@H](C(F)(F)C(=O)N2CC[C@@H](C3CC3)C2)C1	2325798656	MUNIEOFZCSGRJL-VXGBXAGGSA-N	285.334	2.640	0	50	CFAA	
Cc1cc(NC(=O)c2n[nH]c3c(C)cccc23)sn1	2325869023	WFDNALXBZCLLQW-UHFFFAOYSA-N	272.333	2.889	0	50	CFAA	
CC(C)(C)OC(=O)NC12CC(NC(=O)OC(C)(C)C)(C1)C2	953092461	CGMNYFJKJLSKJB-UHFFFAOYSA-N	298.383	2.711	0	50	CFAA	
COC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1	38860	MQPQAWLQTQMQLD-UHFFFAOYSA-N	290.344	2.702	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1	181765	DTYDCLWWNHFHRJ-UHFFFAOYSA-N	268.363	2.561	0	50	CFAA	
CNc1cc(-n2nc(C)cc2-c2ccccc2)ncn1	337844	HKZDGMHSXKWEHQ-UHFFFAOYSA-N	265.320	2.679	0	50	CFAA	
C[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)C[C@@H](C)O1	396852	HHRIWYHSXVKMKP-NXEZZACHSA-N	268.744	2.981	0	50	CFAA	
COc1ccc2oc(=O)c(-c3cn4cccnc4n3)cc2c1	457417	DCRRORGURCWJSL-UHFFFAOYSA-N	293.282	2.511	0	50	CFAA	
CCN(CC)CCNC(=O)c1ccc(Br)cc1	1910369	SHWWNNCBLFRRJN-UHFFFAOYSA-N	299.212	2.521	0	50	CFAA	
O=C1NCCC[C@@]12CCCN2Cc1cc(F)ccc1Cl	2356157900	WTAYYAVTMMGKIN-OAHLLOKOSA-N	296.773	2.724	0	50	CFAA	
c1ccc(-c2noc(CSc3ncccn3)n2)cc1	6913933	SJKNHGOYJRISME-UHFFFAOYSA-N	270.317	2.819	0	50	CFAA	
Clc1ccc(C2=C[C@H](c3ccco3)n3nnnc3N2)cc1	100892375	CEAJWXXMQSTVMP-GFCCVEGCSA-N	299.721	2.976	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCC2)c1ccccc1O	8914451	NHFPOHOFZFRPBY-UHFFFAOYSA-N	274.345	2.980	0	50	CFAA	
c1ccc(Cc2nn3c(-c4ccccn4)nnc3s2)cc1	8991920	OMQGNNNOIHKGPP-UHFFFAOYSA-N	293.355	2.839	0	50	CFAA	
O=C([C@H]1Cc2ccccc2N1)N1CCC[C@H](C(F)(F)F)C1	132887585	XSUPITXFOMKWDV-WCQYABFASA-N	298.308	2.824	0	50	CFAA	
CCn1cncc1CNC[C@@H]1CSc2ccccc21	418080656	SMCXPSHMUWJJBI-GFCCVEGCSA-N	273.405	2.882	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@](O)(C(F)(F)F)C1	110916323	QWKPDOCIEGJVNL-LLVKDONJSA-N	283.290	2.701	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1c(C)[nH]c(C(C)=O)c1C	65393688	NKRQTCDEOGRUAY-GFCCVEGCSA-N	260.337	2.625	0	50	CFAA	
O=C(Nc1ccc(O)cc1F)c1cc(F)cc2[nH]cnc12	170593594	AJKBAMHOBBRPGZ-UHFFFAOYSA-N	289.241	2.799	0	50	CFAA	
CCN1CC(=O)N([C@H]2c3cccc(F)c3CC[C@H]2C)C1=O	170592613	UWZONVUGPWFMOY-MEBBXXQBSA-N	290.338	2.733	0	50	CFAA	
Cc1nn(C)cc1NC(=S)NCc1cccc(Cl)c1	2799820	RQIJVYCBXNMOKG-UHFFFAOYSA-N	294.811	2.869	0	50	CFAA	
Cn1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F	4085421	BAOVHFOWXUGINJ-UHFFFAOYSA-N	296.248	2.865	0	50	CFAA	
CCN1CCC[C@@H](OC(=O)NC2CCCCC2)C1	4184256	IGLNKJQEANOIGR-CYBMUJFWSA-N	254.374	2.530	0	50	CFAA	
CCSCC[C@H](C)N(C)c1ncnc2onc(C)c12	170618759	APCNYPSJWDAVKB-VIFPVBQESA-N	280.397	2.894	0	50	CFAA	
Cc1cccc([C@H](NC(=O)Cc2ccsc2)C(=O)O)c1	219437763	PYBRNESLCNWLSB-AWEZNQCLSA-N	289.356	2.541	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)c1cc2c([nH]c1=O)CCC2	71384948	JYPAKEMTMOJDIM-UHFFFAOYSA-N	288.734	2.769	0	50	CFAA	
CCn1cc([C@H](C)NC(=O)N2Cc3ccc(C)cc3C2)cn1	334686094	CKBPQKVHOCDJDG-ZDUSSCGKSA-N	298.390	2.998	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)CCc2ccc(C)cc2C)C1	237171572	WVMJCURNRHDEFV-INIZCTEOSA-N	288.435	2.694	0	50	CFAA	
COc1cccnc1CN[C@H](C)c1csc(C)n1	453382794	ZOWSXAAIQNSGHU-SECBINFHSA-N	263.366	2.706	0	50	CFAA	
CO[C@@H]1CCCCC[C@@H]1NC(=O)N[C@H]1CCCC[C@H]1OC	240626722	HIXRXMUDIFTBGX-BYNSBNAKSA-N	298.427	2.591	0	50	CFAA	
c1ccc2sc(CCCN[C@@H]3CCOC3)nc2c1	88671172	YLXMTHOUSRBVOY-LLVKDONJSA-N	262.378	2.607	0	50	CFAA	
CCc1ccc(CNC(=O)c2cnc3ccccc3n2)nc1	220334401	BEFNGWJMKHRUGO-UHFFFAOYSA-N	292.342	2.517	0	50	CFAA	
CSCCCNCc1cc(=O)c2cccc(F)c2[nH]1	91289372	HTUQTJDYCDQBSC-UHFFFAOYSA-N	280.368	2.510	0	50	CFAA	
CN(C(=O)c1cc[nH]n1)[C@@H]1C[C@H](Oc2ccccc2)C1(C)C	288363341	WQPCPPRBMDJWOO-CABCVRRESA-N	299.374	2.728	0	50	CFAA	
C[C@@H](c1ccon1)N(C)C(=O)c1ccc2ccn(C)c2c1	91895405	HAUZFCMNAFWREX-NSHDSACASA-N	283.331	3.000	0	50	CFAA	
O=C([C@@H]1CCOC1)N(Cc1ccccn1)C1CCCCC1	97744634	XBKPDAZXAPICRO-CQSZACIVSA-N	288.391	2.779	0	50	CFAA	
CCN(C)C(=O)[C@H](C)N(C)Cc1[nH]c2ccccc2c1C	244564034	CLJASNVJODXUGT-ZDUSSCGKSA-N	287.407	2.775	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)C[C@H](C)c2ccccc2C)C1	178975414	ZFJBDQVMXLJAKG-GJZGRUSLSA-N	274.408	2.557	0	50	CFAA	
Cc1cccc(-c2cncc(C(=O)N[C@@H]3CCOC3)c2)c1	179005747	OFRKKKULYSYOHH-MRXNPFEDSA-N	282.343	2.576	0	50	CFAA	
Cc1nc(-c2cccnc2)n(O)c1C(=O)Nc1ccccc1	604418661	YFGLHCTVMXBFQJ-UHFFFAOYSA-N	294.314	2.743	0	50	CFAA	
Cc1ccc(-n2nc(C(=O)Nc3cccnc3)nc2C)cc1	252497052	PXZNXQNXEBACQR-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
CCc1ccc(C(=O)N(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)o1	253606463	NMYXZIORSBHSGF-MRVWCRGKSA-N	277.364	2.728	0	50	CFAA	
Cc1ccnc([C@H](NC(=O)c2ncoc2C)C2CC2)c1	534631052	ZQONBTVMUYGXOO-CQSZACIVSA-N	271.320	2.568	0	50	CFAA	
CCCN(CC(=O)O)Cc1cn[nH]c1-c1cccc(C)c1	263435639	UMIDEKITSJAEBV-UHFFFAOYSA-N	287.363	2.682	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2nccn2[C@@H]2C=CCC2)cc1	1940198044	JKWPMQSJUJYROL-CYBMUJFWSA-N	288.372	2.845	0	50	CFAA	
C[C@@H](C(=O)NCCSC(C)(C)C)n1cc(Cl)cn1	299772772	APRGPIZBFKWTBY-VIFPVBQESA-N	289.832	2.745	0	50	CFAA	
CN(C(=O)Nc1ccc2cn[nH]c2c1)C1CCSCC1	299774095	AEKIFMAEXFGLPO-UHFFFAOYSA-N	290.392	2.922	0	50	CFAA	
Cc1nc[nH]c1CN1CCC(Cc2cccnc2)CC1	825277410	LJCQCGVFBPOTSK-UHFFFAOYSA-N	270.380	2.568	0	50	CFAA	
O=c1c2cccc(Cl)c2ncn1CCCN1CCCC1	584903629	DFCFGRCEMWLUNJ-UHFFFAOYSA-N	291.782	2.536	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)NCCc1nnc(C)s1	584895595	RZFXWCJPSYTJRB-GFCCVEGCSA-N	294.424	2.529	0	50	CFAA	
CC[C@H]1[C@H](Nc2cnc3ccccc3n2)[C@H]2CCO[C@@H]12	1074573164	HWLYNPVVCFPTQA-OJXGSEEGSA-N	269.348	2.855	0	50	CFAA	
COc1ccc(OC)c(-c2[nH]nc3ncccc23)c1	952989437	SBBJDJHRPPDVGS-UHFFFAOYSA-N	255.277	2.642	0	50	CFAA	
Cc1ccnc(-n2nc(C)nc2-c2c(C)cc(C)nc2O)c1	952874150	XVYUHXBZWSVPFN-UHFFFAOYSA-N	295.346	2.664	0	50	CFAA	
CC(C)(C)OC(=O)N1CC=C(Br)CC1	72204569	PQILACDFDBWRNK-UHFFFAOYSA-N	262.147	2.906	0	50	CFAA	in-vitro
O=C(NCCC12CCCN1CCC2)[C@H]1C[C@@H]1c1ccccc1	1565511995	ACDVYAHVXYOPPB-SJORKVTESA-N	298.430	2.925	0	50	CFAA	
O=Cc1cccc(N2CCN(Cc3ccccc3)CC2)c1	95629991	DJIJDRPDLZKOMR-UHFFFAOYSA-N	280.371	2.821	0	50	CFAA	in-vitro
O=C(C1CCC1)N1CCC[C@H]1Cn1cnc2ccccc21	270126303	NFFRJGSTCZIRJR-AWEZNQCLSA-N	283.375	2.827	0	50	CFAA	
CC[C@@H](N[C@@H]1CCCC[C@H]1O)c1ccc2c(c1)OCCO2	186792803	NIJRADDBFURIJZ-RBSFLKMASA-N	291.391	2.802	0	50	CFAA	
CCC[C@@]1(COC)CCCN1C(=O)Cc1c(C)noc1C	192751672	ZOCQMWYTTPJRMY-INIZCTEOSA-N	294.395	2.642	0	50	CFAA	
CC(C)c1cc(NCCCc2ccccn2)nc(N)n1	91713871	KOJNWQTYQBNCMV-UHFFFAOYSA-N	271.368	2.622	0	50	CFAA	
CC(=O)N[C@@H]1CCN(Cc2cc3ccccc3s2)C1	215182244	YEVQACRKHGPFLM-CYBMUJFWSA-N	274.389	2.612	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2ccc(C(=O)O)nn2)cc1	1506413221	ISDREZWRWAKDSA-JTQLQIEISA-N	272.304	2.939	0	50	CFAA	
CC[C@H](C(=O)O)N(C)CC1(N2CCCCC2)CCCCC1	1529133876	FIJSSNMRJCCUJT-OAHLLOKOSA-N	296.455	2.970	0	50	CFAA	
O=C(NCc1ccccc1F)NC[C@@H]1CCCS1	134086443	AOUDRAQGCYAKDJ-NSHDSACASA-N	268.357	2.521	0	50	CFAA	
Cc1cc(CN(C)Cc2ccc(C(=O)O)c(Cl)c2)no1	568059931	LZGCOOSHOJCWPF-UHFFFAOYSA-N	294.738	2.967	0	50	CFAA	
CC(=O)c1ccccc1OCn1nnc2ccccc21	5976438	QRIUZMPHZBAUMF-UHFFFAOYSA-N	267.288	2.670	0	50	CFAA	
CC(C)(C)OC(=O)NCC12CCC(C(=O)O)(CC1)CC2	150104292	ZTXFFJDDDPLMAH-UHFFFAOYSA-N	283.368	2.936	0	50	CFAA	
O=C(NCc1ccc2cc[nH]c2c1)c1cncc(F)c1	1857707017	WIKZXVLYPBYTAV-UHFFFAOYSA-N	269.279	2.632	0	50	CFAA	
CCOC[C@H]1CCCCN1C(=O)NCc1ccccc1	313480053	GDFIFTFHRUFKPW-OAHLLOKOSA-N	276.380	2.787	0	50	CFAA	
COC[C@H]1CCCN(c2cc(C)nc(-c3ccccn3)n2)C1	264872993	BDXNTUTVELAABV-AWEZNQCLSA-N	298.390	2.710	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H]2CCCC[C@@]21c1ccccc1	163844196	OTRKQYCMWXGHDG-GDBMZVCRSA-N	291.416	2.880	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC(=O)O)C12CCC2	1857780214	UIVLTOFUGAORNA-VHSXEESVSA-N	269.341	2.545	0	50	CFAA	
C[C@H]1CN=C(NC(=O)[C@H]2Cc3ccc(Cl)cc32)S1	868968580	CDTHKDGAUBKWFK-CPCISQLKSA-N	280.780	2.587	0	50	CFAA	
C[C@H](NC(=O)N1C[C@H]2C[C@H]2C1)c1cccc2cccnc12	1875278162	FQIZKPKYGQNBRB-FPMFFAJLSA-N	281.359	2.957	0	50	CFAA	
Cc1c(C)c(S(=O)(=O)O)c(C)c2c1OC(C)(C)C2	140751234	DJXPWYXYLJCSQV-UHFFFAOYSA-N	270.350	2.572	0	50	CFAA	
Oc1ccc2c(c1)[C@@H](N[C@H]1CC[C@H](O)CC1)CCC2	300535684	LAYUCWSWWAUWCD-XEZPLFJOSA-N	261.365	2.663	0	50	CFAA	
CN(CC[C@H]1CC1(F)F)Cc1noc(C2CCC2)n1	670448114	DJPILVLVBURPTF-JTQLQIEISA-N	271.311	2.814	0	50	CFAA	
O=CNCc1nc2ccccc2n1C/C=C/c1ccccc1	4809923	DZHNTULEQQCCSK-RMKNXTFCSA-N	291.354	2.996	0	50	CFAA	
Clc1ccc(-c2n[nH]c(Nc3ncccn3)n2)cc1	12322181	RSUVVHLPWDWUSU-UHFFFAOYSA-N	272.699	2.659	0	50	CFAA	
COc1cccc(F)c1CN[C@@H](C)Cc1cc(C)[nH]n1	2325756228	XZXNENGOJAFUGK-JTQLQIEISA-N	277.343	2.587	0	50	CFAA	
C[C@]1(CC(=O)N=c2cc[nH]c3ccsc23)C[C@@H]1F	2325805794	ZMTBQMITPPJGMD-GXFFZTMASA-N	264.325	2.795	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1	30321	KZXBTVSUHPWVOZ-UHFFFAOYSA-N	297.358	2.963	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1	60604	JKNZNZPXDDOWOY-CHWSQXEVSA-N	273.332	2.909	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1	143349	ADCWNMINIIBUPF-UHFFFAOYSA-N	298.342	2.930	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1	292793	GAMLIKRNAUQWOX-UHFFFAOYSA-N	268.316	2.826	0	50	CFAA	
CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)CC1=O	300280	KJGADBUKGJTHEN-SNVBAGLBSA-N	280.755	2.535	0	50	CFAA	
Cc1nc(-c2ccc(Br)cc2)ncc1C(=O)O	758822	YUGWMNZZZAIMQP-UHFFFAOYSA-N	293.120	2.913	0	50	CFAA	
COC[C@@H](C)NC(=O)c1cc(-c2ccccc2Cl)on1	815177	XMZAWEBLJZEVTJ-SECBINFHSA-N	294.738	2.760	0	50	CFAA	
Cc1cc(C)n(Cc2c(F)cccc2Cl)c(=O)n1	1994180	SYBFVMVADKCCBL-UHFFFAOYSA-N	266.703	2.701	0	50	CFAA	
CCC[C@]1(c2cccc(OC(C)=O)c2)CCN(C)C1	3640268	JSVPVVXSCRJFAT-INIZCTEOSA-N	261.365	2.985	0	50	CFAA	
CCOc1cc(S(=O)(=O)N[C@H](C)CC)ccc1Cl	6743386	PXPIQHCFCQNVTQ-SECBINFHSA-N	291.800	2.816	0	50	CFAA	
Cc1cc(C(=O)Nc2nc3ccccc3s2)no1	7766931	MZSJEVRYESXCKQ-UHFFFAOYSA-N	259.290	2.845	0	50	CFAA	
O=S(=O)(Nc1ccccc1F)c1cc(F)ccc1F	8105121	ZENQBMZOVNVSAN-UHFFFAOYSA-N	287.262	2.905	0	50	CFAA	
O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1cccnc1	10469448	HFWBVGSEFYALNX-MRXNPFEDSA-N	298.342	2.892	0	50	CFAA	
CCOc1cccc(CN[C@@H]2COCc3ccccc32)n1	418102059	GVGOWRYJQCBJKH-MRXNPFEDSA-N	284.359	2.841	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	101708184	VXANJAOEFBXQBZ-CTTWBBHYSA-N	291.391	2.594	0	50	CFAA	
CCCOc1ccccc1OCCN1C[C@@H](C)O[C@H](C)C1	20639481	GKUVMAVOETWVAD-HUUCEWRRSA-N	293.407	2.963	0	50	CFAA	
O=C(O)C[C@H](C(=O)O)[C@@H]1Cc2cccc3cccc1c23	25758273	VOZYPIXPBYDHSS-OLZOCXBDSA-N	270.284	2.655	0	50	CFAA	
CC(C)(CO)N(Cc1ccccc1)Cc1ccccn1	65405885	UEZUKALZTADFSZ-UHFFFAOYSA-N	270.376	2.855	0	50	CFAA	
CCOc1ccc(C(=O)NCc2cnc3c(C)cccn23)o1	67723709	SQRVNLBYHMJLDT-UHFFFAOYSA-N	299.330	2.564	0	50	CFAA	
CCc1cc(C(=O)N(CC)Cc2cnn(C)c2)cs1	67975180	BDJIZUQESHQDNZ-UHFFFAOYSA-N	277.393	2.706	0	50	CFAA	
CCc1nc(C)c(CN2CC[C@](O)(c3ccccc3)C2)o1	20202750	DOOJWWHUCSJLRY-QGZVFWFLSA-N	286.375	2.639	0	50	CFAA	
CCOC(=O)[C@@H](C)[C@@H](C)NC(=O)Nc1cccc(F)c1	170595834	AQGGDUWSKHUCLR-VHSXEESVSA-N	282.315	2.535	0	50	CFAA	
Cc1nn(Cc2nncn2-c2cccc(F)c2)c(C)c1C	67886377	YESFYDCKDQATKC-UHFFFAOYSA-N	285.326	2.576	0	50	CFAA	
CC(C)c1nsc(N[C@@H]2CCN3CCC[C@H]3C2)n1	250477574	ZNHSISAHWMEXAN-MNOVXSKESA-N	266.414	2.700	0	50	CFAA	
CC(=O)c1cc(F)ccc1I	22001490	NRLSRIONJVBZDT-UHFFFAOYSA-N	264.037	2.633	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Cl)cc1	75237	JYWSCUFVWRZFDR-GFCCVEGCSA-N	294.738	2.531	0	50	CFAA	biogenic
COC(=O)c1sccc1NC(=O)c1ccccc1F	140615	HDUAAFYMMMHQCX-UHFFFAOYSA-N	279.292	2.926	0	50	CFAA	
O=C(N[C@@H](CO)c1ccccc1)c1ccc(Cl)cc1	1393015	UCBKJROROHUCRZ-AWEZNQCLSA-N	275.735	2.803	0	50	CFAA	
Cc1cc(F)cc(NC(=O)c2cn(C(C)(C)C)nn2)c1	252499876	SHQRNWPQUIJGBQ-UHFFFAOYSA-N	276.315	2.733	0	50	CFAA	
CC1(C)[C@H](NC(=O)CCc2cccs2)[C@H]2CCO[C@H]21	230184537	NWIKPYXBVJXULO-MRVWCRGKSA-N	279.405	2.610	0	50	CFAA	
O=C(Nc1nnc([C@H]2CCCO2)s1)C1CCCCC1	36366723	XETORUNBIIEFRY-SNVBAGLBSA-N	281.381	2.908	0	50	CFAA	
Cc1nonc1CC(=O)N1CCC[C@H](c2ccccc2)CC1	216267764	HIEWBVLQEPAIEH-HNNXBMFYSA-N	299.374	2.717	0	50	CFAA	
CN(Cc1ccccn1)c1ccnc2cc(F)cnc12	328592704	BPRLFEWJTQEFLK-UHFFFAOYSA-N	268.295	2.800	0	50	CFAA	
Cc1ccc2cccc(C(=O)N(C)c3nncs3)c2n1	361294973	CLFCSQHGLVOVCQ-UHFFFAOYSA-N	284.344	2.671	0	50	CFAA	
Cc1cc(C(=O)N(C)CCC[C@@H]2CCCO2)c(C)o1	219204384	FFUSLTYEBCVNIS-CYBMUJFWSA-N	265.353	2.928	0	50	CFAA	
Cc1noc2ncnc(N3CC(C)(C)[C@H]3c3cccnc3)c12	366108584	APSPTRNAPBXDGS-CYBMUJFWSA-N	295.346	2.909	0	50	CFAA	
Cc1[nH]nc(CN2CCO[C@@H](c3ccccc3)C2)c1Cl	216305270	AOCAFJDWZCJSCP-CQSZACIVSA-N	291.782	2.945	0	50	CFAA	
COc1cc(Cl)cc(CN2CC[C@@H](N)C2)c1OC(C)C	215084792	HKARRSQXTUBCKN-CYBMUJFWSA-N	298.814	2.669	0	50	CFAA	
CN(CCC1CC1)C(=O)c1cc(F)cc2nc(S)[nH]c12	131318438	UVJNGZQEMRNNMX-UHFFFAOYSA-N	293.367	2.863	0	50	CFAA	
COc1ccnc(CN2CCC(c3c[nH]nc3C)CC2)c1	375349980	RNCKLVDFOAFFOD-UHFFFAOYSA-N	286.379	2.501	0	50	CFAA	
O=C([C@@H]1C[C@H]1C1CCCCC1)N1CCC2(CCNCC2)C1	334196505	KWYCHXIXGXXGES-JKSUJKDBSA-N	290.451	2.805	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)o1	77392810	FNZLVJNINSCJAW-SRVKXCTJSA-N	262.353	2.854	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)Cc1cccc(C(=O)O)n1	222270143	SQJLXNUTOWGIGV-OAHLLOKOSA-N	285.347	2.758	0	50	CFAA	
CC(C)c1nn(C)cc1CN(C)[C@H]1Cc2ccccc2[C@H]1O	242305042	YUGWOWQRQMPQTR-FUHWJXTLSA-N	299.418	2.634	0	50	CFAA	
Cc1oc(=O)oc1CSc1nnc(-c2cccs2)o1	45221847	UPARHEABLOCSHK-UHFFFAOYSA-N	296.329	2.945	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc(F)c(Cl)c2)CC1=O	222256707	KMRSULQCOGAQOE-NSHDSACASA-N	285.746	2.517	0	50	CFAA	
Cc1ccc(C(C)(C)NC(=O)N2CCCC[C@H]2CO)cc1	426604262	IUMPKBVKQRYVQL-HNNXBMFYSA-N	290.407	2.787	0	50	CFAA	
CSCCNC(=O)N(Cc1cccnc1)CC(C)C	426381731	RBTMHCZGAPDNMH-UHFFFAOYSA-N	281.425	2.612	0	50	CFAA	
Cn1nccc1[C@H]1OCC[C@@H]1NCc1cccc2[nH]ccc12	284424165	FBNJEXWVMVIVPP-RDJZCZTQSA-N	296.374	2.521	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2N[C@H](C)c1ccc(=O)[nH]n1	285527042	BKLZQNGFMDAIIF-BDJLRTHQSA-N	299.374	2.507	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(C(=O)N2CCCC2)C1	91594100	XUBCKEIKANDFQC-MRXNPFEDSA-N	280.412	2.633	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)N1CC(C)(C)[C@@](C)(O)C1	91808456	CTPXLYOVWMNOMH-HNNXBMFYSA-N	296.436	2.808	0	50	CFAA	
CC(C)OC(=O)[C@@H](C)N(C)C(=O)C1(c2ccccc2)CC1	162209976	OUWZDJWFBLAXEJ-CYBMUJFWSA-N	289.375	2.517	0	50	CFAA	
CC(C)OC(=O)[C@H](C)N(C)C(=O)C1(c2ccccc2)CC1	162210061	OUWZDJWFBLAXEJ-ZDUSSCGKSA-N	289.375	2.517	0	50	CFAA	
Cc1ocnc1C(=O)N1CCc2ccc(F)cc2[C@@H]1C	97784788	OGAWXNFIKODSRV-VIFPVBQESA-N	274.295	2.882	0	50	CFAA	
O=C(c1cccnc1-c1ccncc1)N1C[C@H]2CC[C@@H]1C2	97475026	ZAILEYOTOGDGQD-GXTWGEPZSA-N	279.343	2.768	0	50	CFAA	
Cc1cnc(NC[C@@H](c2cccnc2)N2CCCCC2)nc1	95368754	ZKWHZFHNXWYCJK-INIZCTEOSA-N	297.406	2.819	0	50	CFAA	
CSc1cccc(-c2cccc(OCC(N)=O)c2)c1	96179897	PWLMVOJZCUACRM-UHFFFAOYSA-N	273.357	2.940	0	50	CFAA	
CC[C@H](C)[S@@](C)=NS(=O)(=O)c1ccc(C)cc1	252482395	DENLOKOXHJOTDO-MEDUHNTESA-N	273.423	2.914	0	50	CFAA	
Fc1cccc(-c2cc(CN[C@H]3CCCOC3)on2)c1	534647332	HZMHPURINKXWHI-ZDUSSCGKSA-N	276.311	2.749	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2cc(Cl)cn2C)ccn1	584892547	KUXWVOMGYQFLGQ-UHFFFAOYSA-N	277.755	2.654	0	50	CFAA	
CCc1ccccc1OC1CN(C(=O)[C@H](C)n2cccc2)C1	952976276	VMINYJOIENLEPF-AWEZNQCLSA-N	298.386	2.901	0	50	CFAA	
Clc1ccc(Br)c(N2CCNCC2)c1	84666656	RVEYCMIYANBBER-UHFFFAOYSA-N	275.577	2.512	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)Nc1nc(Cl)ccc1C(=O)O	95635200	VTQPHEBAPHGVEQ-UHFFFAOYSA-N	272.688	2.780	0	50	CFAA	in-vitro
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C(C)(C)c1cnc[nH]1	408268742	DPMIMLZCMJDXCA-GRYCIOLGSA-N	263.385	2.628	0	50	CFAA	
O[C@@H](CCN=c1[nH]c2ccc(F)cc2s1)C(F)(F)F	641371696	LHWSULWEYOTPAW-VIFPVBQESA-N	294.273	2.583	0	50	CFAA	
N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@@H]1C(F)(F)F	1875277789	GGVIXFXRFZSUAM-NWDGAFQWSA-N	292.345	2.837	0	50	CFAA	
Cc1cc(O)nc(NC(=O)CCCc2cccs2)n1	1775991907	OOBBWNHXEWQOQI-UHFFFAOYSA-N	277.349	2.514	0	50	CFAA	
CC[C@H](C)n1nc(C)cc1NC(=O)Cc1cc(C)no1	1506407844	SFYBBPOVRDCTLG-NSHDSACASA-N	276.340	2.640	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2nc(N)nc3[nH]cnc23)cc1	1506417572	RRSQNSTZGBXYGL-SECBINFHSA-N	283.335	2.700	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1	213002112	ZUEBLFFDDXXAJN-AEFFLSMTSA-N	287.403	2.795	0	50	CFAA	
CC(C)c1ccc(NC(=O)N2CCN(C)CC2)cc1	4788295	NATQXTARNZDMBD-UHFFFAOYSA-N	261.369	2.589	0	50	CFAA	
COCc1csc(NC(=O)c2ncccc2Cl)n1	340403513	NAHVOCODFKMGHT-UHFFFAOYSA-N	283.740	2.590	0	50	CFAA	
CCOC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1	15446071	LOMUFJYCJDQUID-UHFFFAOYSA-N	285.384	2.977	0	50	CFAA	in-vitro
CC[C@@H](C)Cc1nc(-c2cc[nH]c2)n(-c2ccnn2C)n1	1772819262	RLLLTRVRCBOBNN-LLVKDONJSA-N	284.367	2.585	0	50	CFAA	
C[C@@H](CC(C)(C)c1ccccc1)Nc1nnc(CN)o1	1772703147	YDUVMUDPGMZMCH-NSHDSACASA-N	274.368	2.697	0	50	CFAA	
Cc1ccc(C(=O)CSc2nc(C)n[nH]2)c(C)c1	5730444	JEPNQFDUSLIUHL-UHFFFAOYSA-N	261.350	2.705	0	50	CFAA	
CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1	5905408	WHJJBHXLYAEVJJ-UHFFFAOYSA-N	297.767	2.780	0	50	CFAA	
COCCN1CCC[C@@]2(CCN(Cc3ccc(C)o3)C2)C1	12028267	YGWJXWLALSEMBT-QGZVFWFLSA-N	292.423	2.522	0	50	CFAA	
CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C)C1	12748081	XIKJMADNYSRCRP-QGZVFWFLSA-N	291.391	2.513	0	50	CFAA	
COC(=O)c1ccc(CN[C@@H]2COc3ccccc3C2)cc1	14968991	GYQMTMSBNJZUSY-INIZCTEOSA-N	297.354	2.567	0	50	CFAA	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(Cl)cc1O	15836878	FZYTXRUASUEJDK-NXEZZACHSA-N	279.723	2.725	0	50	CFAA	
CC[C@@H](C)Sc1nnc(NC(=O)[C@H]2CCCO2)s1	16527188	WJJBCTYJWGTSFL-HTQZYQBOSA-N	287.410	2.546	0	50	CFAA	
Cc1cccc(NC(=S)N2C[C@H](C)O[C@H](C)C2)c1	18164081	XIUSLTAJRAKAOY-TXEJJXNPSA-N	264.394	2.801	0	50	CFAA	
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	19632917	ANTSCNMPPGJYLG-UHFFFAOYSA-N	299.761	2.951	0	50	CFAA	fda
CC(C)(O)CCn1ccnc1-c1cccc(-n2cccn2)c1	1857676563	QQNOLCJGAONMSY-UHFFFAOYSA-N	296.374	2.897	0	50	CFAA	
COc1ccc(CNc2cc(N3CCCC3)ncn2)cc1	243163563	JQTLODFVMKFFLP-UHFFFAOYSA-N	284.363	2.698	0	50	CFAA	
C[C@H]1C[C@@H](n2ccnc2-c2ccc(O)cc2)CCN1C	1875241518	XEJZCMSLKHZYDZ-JSGCOSHPSA-N	271.364	2.911	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)c1ccccc1	221879437	RWTSZCOLONYNDY-NWANDNLSSA-N	261.365	2.864	0	50	CFAA	
NC(=O)Nc1ccc(-c2noc(-c3ccsc3)n2)cc1	242389322	ZWGCGQDTYLSCJJ-UHFFFAOYSA-N	286.316	2.956	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2[C@H](C)O[C@H](C)[C@@H]2C)ccc1C(=O)O	250964037	VXQYBUUEPWJCCT-MIJXAVMKSA-N	291.347	2.691	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1ccc(SC(F)(F)F)o1	585089265	ABEQREBSQPFTFT-SSDOTTSWSA-N	295.282	2.800	0	50	CFAA	
CCOCCCC(=O)N1CCC[C@@H](c2ccncc2)CC1	952993671	IUIIPNBWFNRDTQ-OAHLLOKOSA-N	290.407	2.994	0	50	CFAA	
CC1(C)OC[C@@H]2C[C@@]21NC(=O)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2	1875404692	QUJUYJHNRCZOFV-LTFPAQTLSA-N	297.398	2.864	0	50	CFAA	
C=CC(=O)Nc1cnn(COc2ccc(C)cc2C)c1	1775997446	ITOCNBYCCXVSKS-UHFFFAOYSA-N	271.320	2.661	0	50	CFAA	
CN(CCC(=O)O)[C@@H]1CCC[C@H]1Cc1ccccc1	1776002290	ZOMSFPZTMKGPCK-LSDHHAIUSA-N	261.365	2.804	0	50	CFAA	
CCOc1ccc([C@H](C)NC2CCN(OC)CC2)cc1	323102907	BVMASBZXQYWVIM-ZDUSSCGKSA-N	278.396	2.762	0	50	CFAA	
CN(Cc1ccc(C(F)(F)F)nc1)CC1(C)COC1	670459202	LEFHHGIMFMWRMY-UHFFFAOYSA-N	274.286	2.569	0	50	CFAA	
CCCc1nc(CN(C)Cc2ccc(Cl)o2)no1	823023370	YFGPWTGXRBUVIX-UHFFFAOYSA-N	269.732	2.901	0	50	CFAA	
Cc1cc(-c2cccc3c2OCCNC3)ccc1O	2325799111	VSFQRMOKICLCDO-UHFFFAOYSA-N	255.317	2.850	0	50	CFAA	
CCc1nnc(NC(=O)CCc2ccccc2)s1	194529	OAHLIQYBGYOJHA-UHFFFAOYSA-N	261.350	2.672	0	50	CFAA	
Cc1cc(C)c(C)c(OCC(=O)NCc2cccnc2)c1	461969	HCEQHNILQHUGLP-UHFFFAOYSA-N	284.359	2.702	0	50	CFAA	
O=C1CN(c2ccc(F)cc2)C(=S)N1c1ccccc1	468518	RZXNXTSEXXPHDB-UHFFFAOYSA-N	286.331	2.964	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)NCc2cccnc2)c(C)c1	566813	XHLWVHLZECFHGE-UHFFFAOYSA-N	299.399	2.503	0	50	CFAA	
Cc1cc(Nc2ccc(C)c(C)c2)n2ncnc2n1	1303238	YJGGCASIGXJBIE-UHFFFAOYSA-N	253.309	2.793	0	50	CFAA	
O=C(Cc1ccccc1)NC(=S)Nc1ccccc1F	2122022	YVHWDXCHZSDMQO-UHFFFAOYSA-N	288.347	2.881	0	50	CFAA	
CCCCNC(=O)OCn1c(=O)sc2ccccc21	3106391	ACPXPEKMTBTXFQ-UHFFFAOYSA-N	280.349	2.547	0	50	CFAA	
O=C(COc1ccccc1)Nc1cc(F)ccc1F	6376625	QVPRXTQCYIIASX-UHFFFAOYSA-N	263.243	2.982	0	50	CFAA	
Cc1ccc(NC(=O)NC2CCN(C)CC2)c(C)c1	6731550	JWDNETXXJHCBDL-UHFFFAOYSA-N	261.369	2.519	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1C	8714627	MUDODUIYGSJQTN-LBPRGKRZSA-N	285.409	2.861	0	50	CFAA	
O=C(O)c1ccc2nc(-c3ccc(-c4ccn[nH]4)o3)[nH]c2c1	55415044	JZRWNLWOZSGFNL-UHFFFAOYSA-N	294.270	2.911	0	50	CFAA	
CC(C)Cc1noc(-c2cccc(-n3cnnc3)c2)n1	20136651	DAYVMJPXRBAUPW-UHFFFAOYSA-N	269.308	2.516	0	50	CFAA	
Cc1ccc(C(C)(C)C[C@@H](C)NCCN(C)C)o1	22077610	QRSQMGZGGRCZTB-GFCCVEGCSA-N	252.402	2.795	0	50	CFAA	
CCSc1nnc(NC(=O)C(C)(C)Cl)s1	407947192	COXRAKXPUUEHPS-UHFFFAOYSA-N	265.791	2.606	0	50	CFAA	
COc1cccc([C@H]2CC(=O)Nc3c2nc2n3CCCC2)c1	67908303	IALSZJCLHGNGLH-CYBMUJFWSA-N	297.358	2.702	0	50	CFAA	
Cc1cnccc1CNC(=O)CO[C@H]1CCCC[C@@H]1C	331154780	KDMCUAXZCWCDNI-WFASDCNBSA-N	276.380	2.602	0	50	CFAA	
O=C1O[C@@H](c2ccccc2)N=C1Cc1ccccc1	3957568	VTVHOEIHELWQBK-HNNXBMFYSA-N	251.285	2.926	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(Oc2cccnc2)n1	241301018	LPRBIBZRGUCPJF-UHFFFAOYSA-N	255.199	2.991	0	50	CFAA	
C[C@H](NC(=O)N[C@H](C)[C@H]1CCCO1)c1ccc(F)c(F)c1	241684862	QFVATIVZXVDDII-IMSIIYSGSA-N	298.333	2.893	0	50	CFAA	
CCCO[C@H]1CCCN(c2ccc3cc[nH]c3n2)C1	72174135	JGYJRDBYUPSADZ-ZDUSSCGKSA-N	259.353	2.958	0	50	CFAA	
CC[C@@H](CO)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3	32529778	ZRIIPKOXNPNTCH-ZJUUUORDSA-N	292.404	2.526	0	50	CFAA	
O=C1CC[C@]2(CCCO2)CCN1Cc1ccccc1F	71749863	GNQQLPAJQJNZTI-MRXNPFEDSA-N	277.339	2.887	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H]1CCCN1Cc1cccc2nonc12	253426315	ZDJDMUHRQPADKD-CQSZACIVSA-N	297.362	2.900	0	50	CFAA	
Cc1ccc(CN2CC(=O)Nc3ccccc32)cc1	259366515	PGQBZJNSCKJVLN-UHFFFAOYSA-N	252.317	2.954	0	50	CFAA	
c1cc2c(cc1-c1noc(C[C@@H]3CCCCO3)n1)CCO2	154819314	MSHAYTJTKJZTKP-ZDUSSCGKSA-N	286.331	2.783	0	50	CFAA	
OCC[C@@H]1CCCCN1Cc1cc2ccccc2[nH]1	215472381	HXHZGTPTGKIIMJ-HNNXBMFYSA-N	258.365	2.905	0	50	CFAA	
CCCc1noc(COc2ccc(-n3ccnc3)cc2)n1	72162700	GEKCNEJTMYDQRT-UHFFFAOYSA-N	284.319	2.787	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc3nccn3c2)c(C)n1	176207246	KJORUROOGFPMAZ-UHFFFAOYSA-N	266.304	2.598	0	50	CFAA	
c1cc(-c2cnn([C@@H]3CCCCO3)c2)n2nccc2c1	426541229	IQORUCBGUQQIKP-HNNXBMFYSA-N	268.320	2.897	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCn2cncc2C1	291506255	HWVWTSYVYFAZNP-NTEUORMPSA-N	253.349	2.802	0	50	CFAA	
O=C1CCN(Cc2cc(F)ccc2Br)CC1	230533193	RKYQXPWDASDOGJ-UHFFFAOYSA-N	286.144	2.753	0	50	CFAA	
CC(C)(C)NCCOCc1nc(-c2ccccc2)no1	96026993	PWWIVJNKBVVRNZ-UHFFFAOYSA-N	275.352	2.641	0	50	CFAA	
Cc1ccc([C@H](C(=O)N2CCC(F)(F)CC2)N(C)C)cc1	91818767	YNCIZLVTXZERMQ-CQSZACIVSA-N	296.361	2.855	0	50	CFAA	
CCc1cc(NCc2ccccc2CN(C)C)ncn1	95359372	BTDBSPHVBZFXTF-UHFFFAOYSA-N	270.380	2.713	0	50	CFAA	
c1ccc(CCN2CC[C@@H](n3cnc4c3CCCC4)C2)nc1	299740194	WULYMFVKJUEYFC-MRXNPFEDSA-N	296.418	2.646	0	50	CFAA	
C1[C@@H]2[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@@H]1[C@H]3[C@@H]58)[C@H]1C[C@@H]3[C@@H]2[C@H]4[C@H]6[C@H]3[C@@H]17	257358378	TVUQDIHXRXIJCU-ZTFNRBSDSA-N	262.396	2.994	0	50	CFAA	
Cc1csc(CCN[C@H](C)CCn2ccnc2C)n1	534582499	ZYLIWHMVMIDDHF-LLVKDONJSA-N	278.425	2.567	0	50	CFAA	
O=c1c2c(Cl)cccc2ncn1CC1(CO)CCCC1	584903542	FJHLJUYSZCVZAL-UHFFFAOYSA-N	292.766	2.603	0	50	CFAA	
C[C@@H](Cc1ccco1)NCCN[C@H](C)Cc1ccco1	670419698	SPMDNYXDURKJLL-OKILXGFUSA-N	276.380	2.614	0	50	CFAA	
Fc1ccccc1NCCCNCc1cscn1	1875259158	XLOQYBCEMVBFIO-UHFFFAOYSA-N	265.357	2.874	0	50	CFAA	
COc1n[nH]c(C(=O)N2CCCCCCCC2)c1Cl	1875321683	RDVQBWJLNOUTLF-UHFFFAOYSA-N	285.775	2.868	0	50	CFAA	
O=C(N[C@H]1C[C@H]2OCC[C@@H]12)c1ccc(C(F)(F)F)cc1	1565508617	JVIFEZPPTZHEHD-SDDRHHMPSA-N	285.265	2.613	0	50	CFAA	
CCn1ccc(C(=O)Nc2cncc(C(C)C)c2)n1	1334043922	VGPNQFHSOZARAG-UHFFFAOYSA-N	258.325	2.674	0	50	CFAA	
C=CC(=O)N[C@H](C)c1nc2c(s1)C[C@H](C)CC2	1775997882	TWZJYWMWVIVOGP-RKDXNWHRSA-N	250.367	2.631	0	50	CFAA	
CCO[C@@H]1C[C@H](NCc2ccccc2OC)[C@]12CCCO2	272650295	FFAGFIKQVJCHLO-GVDBMIGSSA-N	291.391	2.511	0	50	CFAA	
COc1ccc([C@@H](CCO)NC(=O)OC(C)(C)C)cc1	90729251	KIILCIAJJCYALF-CYBMUJFWSA-N	281.352	2.643	0	50	CFAA	in-vitro
CCS[C@@H]1CC[C@]1(O)CNc1cc(C)nc(C2CC2)n1	170017357	AUWZFUCRPMGAJX-DOMZBBRYSA-N	293.436	2.721	0	50	CFAA	
Fc1ccc(N2CCN(CC[C@H]3CCCCO3)CC2)cc1	170594602	SSOPSCHQKFNTPU-QGZVFWFLSA-N	292.398	2.907	0	50	CFAA	
CC[C@H](NC(=O)C(=O)NCc1ccccc1)c1ccccc1	170608121	KAERMDNGGAZXET-INIZCTEOSA-N	296.370	2.570	0	50	CFAA	
CSCCCN(C)C(=O)Cc1cc(F)c(F)cc1F	281029366	DENKTBHKPVZNNP-UHFFFAOYSA-N	291.338	2.858	0	50	CFAA	
CCc1cccc(CN2CCC[C@](O)(C3CC3)C2)c1	661632133	NURFSCHMWPNQKL-QGZVFWFLSA-N	259.393	2.986	0	50	CFAA	
COc1c(C(=O)O)cc(-c2nccs2)c(OC)c1OC	1875247988	SIONWJAQVOVGPD-UHFFFAOYSA-N	295.316	2.534	0	50	CFAA	
CSc1ccc2nc(N3C[C@@H](O)[C@H](F)C3)cc(C)c2c1	1529101954	SECJJHPAQWHWFE-TZMCWYRMSA-N	292.379	2.784	0	50	CFAA	
CC(C)[C@@]1(CO)CCCN(c2nnc(C3CC3)s2)C1	338810629	PJCGGWICNAVFLO-AWEZNQCLSA-N	281.425	2.650	0	50	CFAA	
CCc1occc1C(=O)N1CCCC[C@@H](COC)C1	373769344	VCALWWLHZDZDEQ-GFCCVEGCSA-N	265.353	2.731	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccnc1	12421340	GAOPIDKIYMTIDN-UHFFFAOYSA-N	276.679	2.686	0	50	CFAA	
CCOC(=O)[C@H]1C=C(F)CN(Cc2ccccc2)C1	169805797	OSXMBAILJGXLEW-ZDUSSCGKSA-N	263.312	2.535	0	50	CFAA	
CCOCCN(C)Cc1ccc(-c2ncco2)cc1F	408521239	NBWFDDAQLJFCJX-UHFFFAOYSA-N	278.327	2.949	0	50	CFAA	
COC1(c2nc(-c3ccc(C)c(F)c3)no2)CCOCC1	331604703	DNJAVIDJUFRTEO-UHFFFAOYSA-N	292.310	2.836	0	50	CFAA	
CS[C@@H]1CCC[C@@H](NC(=O)C[C@@H](C)C2CCNCC2)C1	237411188	DFZLDJKEVSWCGB-BPLDGKMQSA-N	298.496	2.803	0	50	CFAA	
COC(=O)Nc1cccc(N[C@H]2COC(C)(C)C2)c1	396794034	CSRALNQFSYOHMX-GFCCVEGCSA-N	264.325	2.844	0	50	CFAA	
COC[C@H]1CCCN(C[C@H](OC)c2ccccc2)C1	253393296	YZNGYNJFPLSVNR-HOCLYGCPSA-N	263.381	2.733	0	50	CFAA	
Cc1ccsc1CN(C)CCCc1cnn(C)c1	54315727	MHGPDANZYDSQBT-UHFFFAOYSA-N	263.410	2.855	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)N1CC[C@@H](c2ncc[nH]2)C1	404267731	GGNKLRLCSYHHKZ-GFCCVEGCSA-N	289.766	2.622	0	50	CFAA	
CSCCN(CC(=O)O)Cc1cc2ccccc2o1	696946557	POFUUTBJCXQVMO-UHFFFAOYSA-N	279.361	2.682	0	50	CFAA	
CCOc1ccc(CN2CCO[C@H](CC(C)C)C2)cn1	823387173	BIELBDZFNWQNIP-OAHLLOKOSA-N	278.396	2.727	0	50	CFAA	
CC1(C)CC2(C[C@H]2NC(=O)c2cccn3nccc23)C1	2325784003	SQBLIDXTGJSMOY-CYBMUJFWSA-N	269.348	2.643	0	50	CFAA	
CC[C@@H](C)C(=O)C(=O)NC1CC2(C1)CC1(CCC1)C2	2325811306	NPMTXEJVRDAGCL-LLVKDONJSA-N	263.381	2.831	0	50	CFAA	
Cc1nc(NN)c2cc(-c3ccccc3)sc2n1	87608	ZDAJGUKMOJNSHU-UHFFFAOYSA-N	256.334	2.952	0	50	CFAA	
CC(=O)Oc1ccc(-c2cccc(C(=O)O)c2)cc1	238494	ZUGFBMFSKBFSOA-UHFFFAOYSA-N	256.257	2.977	0	50	CFAA	biogenic
COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1	1705830	RKIPPGMSUIBSTG-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
CCC(=O)OC[C@@]12CO[C@@H](C)[C@@H](C1)C(C)=C[C@H]2C	4023140	CFWHSBTYFLJKKI-OSFYFWSMSA-N	252.354	2.947	0	50	CFAA	biogenic
Cc1cccc(C)c1-n1nnnc1C1(N(C)C)CCCC1	4257089	RSDMDOIZYSGEOI-UHFFFAOYSA-N	285.395	2.610	0	50	CFAA	
c1csc(CNCc2ccc3c(c2)OCCO3)c1	4999747	RICGCCZFQYAQGC-UHFFFAOYSA-N	261.346	2.809	0	50	CFAA	
Cc1ccccc1CSc1nc(O)c2nc[nH]c2n1	6459923	HBOIGWUQWSVGKX-UHFFFAOYSA-N	272.333	2.659	0	50	CFAA	
Cc1cc(C(C)(C)C)ccc1OCCN1CCN(C)CC1	20118269	WRHWJGJXZMRPRF-UHFFFAOYSA-N	290.451	2.919	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2c(C)nc3sccn23)o1	67772151	XBSPNCQUHABNTN-UHFFFAOYSA-N	289.360	2.878	0	50	CFAA	
CCc1nc(CCNC(=O)c2nc(C)sc2C)cs1	178490119	QSFCIALKGPLETH-UHFFFAOYSA-N	295.433	2.751	0	50	CFAA	
Cc1nc2ccccn2c1-c1nc(-c2cccnc2)no1	20211952	OFWWDOLZOFQSEK-UHFFFAOYSA-N	277.287	2.755	0	50	CFAA	
C[C@@H]1COCCN1c1ccc(NCc2ccccn2)cc1	151255622	IEVBCDFCCWFIMG-CQSZACIVSA-N	283.375	2.919	0	50	CFAA	
CSCC[C@@H]1CC(=O)Nc2c1c(C(C)(C)C)nn2C	65492799	GMANQJKLBXQGKA-SECBINFHSA-N	281.425	2.897	0	50	CFAA	
Cc1nc(N(C)C)nc(N[C@H](C)Cc2cccnc2)c1C	65508896	IOKNRNOABZCVHN-LLVKDONJSA-N	285.395	2.598	0	50	CFAA	
O=C(O)c1ccccc1-c1ccc2cnccc2n1	154249	YGSRIJFKQRHUOK-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	in-vitro
Cc1ccn2cc(-c3ccc(C=O)cc3)[n+](C)c2c1	337596	AFZPMTHGZUSRRC-UHFFFAOYSA-N	251.309	2.552	0	50	CFAA	
COc1ccc(/C=C/[N+](=O)[O-])cc1Br	474510	SHMGYOIWHNKMNU-SNAWJCMRSA-N	258.071	2.705	0	50	CFAA	
Cc1ccc(-c2ncn[nH]2)c(-n2nc(C)cc2C)c1	32547758	PROPDYJKLLSSML-UHFFFAOYSA-N	253.309	2.583	0	50	CFAA	
CCOc1cccc([C@@H](C)NC(=O)c2ccc(N)cn2)c1	449107230	LVLRFVLEDIXSJC-LLVKDONJSA-N	285.347	2.554	0	50	CFAA	
FC[C@H]1CN(c2nc3ccccc3s2)CCCO1	334727123	YQCZLISIRXERNN-JTQLQIEISA-N	266.341	2.861	0	50	CFAA	
COC[C@H]1CCN(Cc2cc(Cl)cc(OC)c2OC)C1	215866673	WYOAQMIQFHAGOG-NSHDSACASA-N	299.798	2.826	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCCCC[C@@H]1CO	215498650	PIAWZCFGEQFUCM-LLVKDONJSA-N	285.334	2.710	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2C2CC2)cc1	363474548	IZBHLNIQPAPRPK-HNNXBMFYSA-N	272.348	2.660	0	50	CFAA	
CCn1cnnc1NC(=O)Cc1ccc(Cl)c(Cl)c1	285790266	MFJJBHATVWNYCA-UHFFFAOYSA-N	299.161	2.786	0	50	CFAA	
Cc1cc(C2CCC2)nc(NCc2[nH]cc(C)c(=O)c2C)n1	71774647	KGGUDTLATZMINZ-UHFFFAOYSA-N	298.390	2.970	0	50	CFAA	
CC(=O)N[C@H](C)C12C[C@H]3C[C@@H](CC(CC(=O)O)(C3)C1)C2	139224790	FILJOBLEUYFETE-UAZDPMJISA-N	279.380	2.572	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)C[C@@H](C)c1ccccc1	263249845	SQHFHGAVGCNRGR-IPYPFGDCSA-N	289.375	2.892	0	50	CFAA	
C[C@@H](c1cccc(-c2cnn(CCO)c2)c1)N1CCCC1	426667458	LBXXGRHIGCQZKC-AWEZNQCLSA-N	285.391	2.699	0	50	CFAA	
COCCc1noc(-c2sc(C(C)C)nc2C)n1	96149485	QGGWLAIEOFMFRM-UHFFFAOYSA-N	267.354	2.814	0	50	CFAA	
COC(=O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C	95644213	JYUMVTMXTSYJOG-UHFFFAOYSA-N	286.715	2.869	0	50	CFAA	
C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccn1	95090943	GZNYHXCCUGWXJO-ZDUSSCGKSA-N	291.395	2.523	0	50	CFAA	
COCC1(CNC(=O)N(C)CCc2ccccc2)CCC1	336942303	IXNFYDUTOCAZNL-UHFFFAOYSA-N	290.407	2.687	0	50	CFAA	
CC(C)c1nc(CN(C)[C@@H](C)c2ccncn2)co1	97756488	GWGGHDILUNNXTC-NSHDSACASA-N	260.341	2.781	0	50	CFAA	
COc1ccc(CN(C)c2nnc(C)o2)c2cccnc12	95379357	FAQZBJLTHPADDJ-UHFFFAOYSA-N	284.319	2.571	0	50	CFAA	
Cc1cnc(C(=O)N2CC[C@H](C)[C@H]3CCCC[C@H]32)cn1	245284690	UAHZPHONPHPMLM-NJZAAPMLSA-N	273.380	2.826	0	50	CFAA	
CCn1cc([C@H](C)NC(=O)c2cc3c(s2)CCC3)cn1	297191435	OPDAWWHUFPAFKS-JTQLQIEISA-N	289.404	2.944	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1[C@@H](C)N	299742285	AYXQTVPRYRVEGB-BSWAZPDLSA-N	286.419	2.827	0	50	CFAA	
CC[C@@H](OC)C(=O)NC1(Cc2ccccc2C)CC1	822551356	DZNWLIBTGRRKOG-CQSZACIVSA-N	261.365	2.611	0	50	CFAA	
CN1CC[C@H]2CC[C@@H](C1)N2c1nc2ccccc2o1	670437338	BUSRIYJEPGUJTR-NEPJUHHUSA-N	257.337	2.501	0	50	CFAA	
C[C@H](CCc1ccccc1)n1cnc2ccncc2c1=O	584886141	PNNQDGQXUPZCDD-CYBMUJFWSA-N	279.343	2.985	0	50	CFAA	
Cc1nnc([C@@H](C)N[C@@H](CO)c2ccc(C(C)C)cc2)o1	1875281556	HSGQAUHTBAQHIX-ABAIWWIYSA-N	289.379	2.886	0	50	CFAA	
Cn1cc(-c2ccc(NC3CCC3)c(C(=O)O)c2)cn1	1875318020	ANOAMULIAJVJQC-UHFFFAOYSA-N	271.320	2.750	0	50	CFAA	
Cc1cc(C(=O)N2CCC(=C(F)F)CC2)ns1	888099816	SKIKWABXRCNHGW-UHFFFAOYSA-N	258.293	2.838	0	50	CFAA	
C[C@H](O)CN1CCN(CC[C@@H](C)c2ccccc2)[C@@H](C)C1	408515554	BRLQJCNQEKRTJM-IKGGRYGDSA-N	290.451	2.567	0	50	CFAA	
Cc1cc([C@@H](C)Nc2ncnc3[nH]ncc23)c(C)o1	170596184	DWCOPWKZRQHIRW-MRVPVSSYSA-N	257.297	2.736	0	50	CFAA	
CC(=O)NC1(c2noc(-c3ccco3)n2)CCCCC1	225557198	FYRJVWORXXYYOJ-UHFFFAOYSA-N	275.308	2.625	0	50	CFAA	
CC(C)n1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C)n[nH]2)n1	280837871	VXPJRXNPYABIAJ-ZJUUUORDSA-N	288.355	2.955	0	50	CFAA	
CC[C@H](CNC(=O)NC[C@@H]1CC[C@H](O)C1)c1ccccc1	189786803	ZNXZATOBBJYZRB-FMKPAKJESA-N	290.407	2.640	0	50	CFAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccccc1)c1ccncc1	190227545	JVFBSAKWEYASSJ-HOTGVXAUSA-N	282.343	2.589	0	50	CFAA	
CC(=O)Nc1cc(C(=O)Nc2ncc(C3CC3)[nH]2)ccc1C	584251241	FMXHAHGVLJMBMM-UHFFFAOYSA-N	298.346	2.806	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2ccc3c(c2)CCCO3)c1C	1506424790	LLMUJYQZXWWVIG-UHFFFAOYSA-N	299.374	2.868	0	50	CFAA	
Cc1cc(C)c(C(=O)Nc2cnn(C)c2C)cc1C	1529168123	XYEOSNDEAQVNCY-UHFFFAOYSA-N	257.337	2.906	0	50	CFAA	
Cc1ccc(C)c([C@@H](C(=O)O)N2CCc3n[nH]c(C)c3C2)c1	1529091795	QZDHJGTUOOWQPD-INIZCTEOSA-N	299.374	2.519	0	50	CFAA	
CC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O	18136523	OBZQUEWUCBXGNU-UHFFFAOYSA-N	279.299	2.549	0	50	CFAA	
Cc1cccc(NC(=O)N2CCN(c3ccccn3)CC2)c1	18172794	SEFWNJGIVUDBQG-UHFFFAOYSA-N	296.374	2.744	0	50	CFAA	
CN1CCCC[C@@H]1c1nc(Cc2cccc(F)c2)no1	19839345	CGITZJAXGZHNOL-CYBMUJFWSA-N	275.327	2.956	0	50	CFAA	
Oc1cc(CNc2ncncc2Cl)c2ccccc2n1	302617070	GEHDLAJHNBGOPV-UHFFFAOYSA-N	286.722	2.996	0	50	CFAA	
CCCSc1nnc(-c2ccccc2Cl)n1N	1789701	MFMIFQUXNCVESY-UHFFFAOYSA-N	268.773	2.814	0	50	CFAA	
Nc1cc(Cl)ccc1I	3880817	FEOMAFDDLHSVMO-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	in-vitro
O=C(CCCOc1ccccc1Cl)Nc1ncccn1	239667952	BSGPLRSDNQBELN-UHFFFAOYSA-N	291.738	2.928	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](NCc2ccncc2)C1	12648704	LBUYCRLVNHYWHB-AWEZNQCLSA-N	291.395	2.571	0	50	CFAA	in-vitro
Oc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1	22779387	BSMWQWIOTQMLLY-UHFFFAOYSA-N	286.350	2.854	0	50	CFAA	
CCc1ccc2occ(C(=O)N[C@@H](CCO)C(F)F)c2c1	585087781	PGVCUNWXMLQELF-LBPRGKRZSA-N	297.301	2.741	0	50	CFAA	
C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CC[C@](C)(O)C1	267294321	ANUXUHGIHNOOBT-ACJLOTCBSA-N	298.386	2.624	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1	299635	IWJDYXXSVTUAGF-UHFFFAOYSA-N	268.316	2.575	0	50	CFAA	
CC(C)(C)c1nc(CNC(=O)NCC2CC2)cs1	1875252462	FLBRDZAGSKZXEU-UHFFFAOYSA-N	267.398	2.650	0	50	CFAA	
CC(F)(F)C1CCN(C(=O)C2(C(=O)O)CCCC2)CC1	1875292029	UHRHACVESLSSLB-UHFFFAOYSA-N	289.322	2.525	0	50	CFAA	
C[C@H](O)CN(C(=O)c1cc(F)cc2ccoc12)C1CC1	824384763	WRVMEKWWTZLMNE-VIFPVBQESA-N	277.295	2.557	0	50	CFAA	
COc1ccc(CN2CC3(CNC3)c3ccccc32)cc1	1857778143	GSFUVWCTHGMMLG-UHFFFAOYSA-N	280.371	2.556	0	50	CFAA	
COC(=O)c1cc(Cl)nc2cc(OC)ccc12	1857779370	KKORBMOVLGYDQZ-UHFFFAOYSA-N	251.669	2.683	0	50	CFAA	
Cc1cc(C)cc(OC[C@@H](O)CN2CCCCC2)c1	64565	IZHVEZVQCSIWCJ-HNNXBMFYSA-N	263.381	2.529	0	50	CFAA	
CCOC(=O)CNC(=O)c1cc2c(s1)CC[C@@H](CC)C2	2872750	GIWXAKKCVRVFKI-SNVBAGLBSA-N	295.404	2.556	0	50	CFAA	
Cc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1C1CC1	235767043	IEBXDZFRHRANKR-DOMZBBRYSA-N	258.321	2.722	0	50	CFAA	
CCC[C@@H](C(=O)OCC)[C@@H](CCC)C(=O)OCC	113360233	WWIDLUJSQINFMG-VXGBXAGGSA-N	258.358	2.945	0	50	CFAA	
CC(C)(O)[C@H]1CCN(Cc2ccccc2OC(F)F)C1	670455133	WOBUUGIYXAIVSM-LBPRGKRZSA-N	285.334	2.881	0	50	CFAA	
CCN1CCN=C1NCc1cccc(C(C)(F)F)c1	2325771426	PGYKYHCZHKBCAN-UHFFFAOYSA-N	267.323	2.579	0	50	CFAA	
Fc1ccc(-c2cn(Cc3cccn4nccc34)nn2)cc1	2325869953	CYXATPQIACYRNI-UHFFFAOYSA-N	293.305	2.780	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@@H]12)N[C@H]1CC[C@H]2CC[C@H]1OC2	896571052	LWMBCEWUAPTHJR-KXKVQDCLSA-N	292.423	2.679	0	50	CFAA	
O=C(CCc1ccccc1)Nc1ccc(O)cc1C(=O)O	36387	IKBUQWYSMUKQAW-UHFFFAOYSA-N	285.299	2.662	0	50	CFAA	
Cc1nnc(SCc2ccc(C(=O)O)cc2)s1	133720	GZXGETYLQOEMGT-UHFFFAOYSA-N	266.347	2.837	0	50	CFAA	
O=C1C[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)O1	185872	XBVMSEZEZQJTQW-HOCLYGCPSA-N	281.311	2.930	0	50	CFAA	
Cc1ccc2c(c1)C(=O)C[C@](O)(C(F)(F)C(F)F)O2	432041	IXEQTHCVACLUNU-LLVKDONJSA-N	278.201	2.549	0	50	CFAA	
NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1	453204	DQXLTOJKQOBXHA-UHFFFAOYSA-N	263.300	2.638	0	50	CFAA	
CCN(CCO)C(=O)C(c1ccccc1)c1ccccc1	509406	QMTONKNVKCJFFJ-UHFFFAOYSA-N	283.371	2.659	0	50	CFAA	
C[C@@H](NC(=O)Cc1c(F)cccc1Cl)[C@@H]1CCCO1	1052057	TYSCTPQMLHGWOJ-RNCFNFMXSA-N	285.746	2.705	0	50	CFAA	
COc1cc([C@@H]2CCCCN2)cc(OC)c1OC	2582612	HRAOJJIYIBNNGJ-NSHDSACASA-N	251.326	2.527	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)N[C@H]2CCCC[C@H]2C)c1	2851185	MLNPULVJSAEQQG-OCCSQVGLSA-N	274.364	2.628	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)CCCOc2ccccc2)CC1	2356159071	KIYUJQBDKOMLKX-SHTZXODSSA-N	291.391	2.919	0	50	CFAA	
COc1cc(N=c2[nH]nc(C3CCC3)s2)cc(OC)c1	2356165430	IGHVGLQXKVDKIS-UHFFFAOYSA-N	291.376	2.988	0	50	CFAA	
Nc1nnc(SCc2c(F)cccc2F)s1	4380651	ISZXBXALJUPUQE-UHFFFAOYSA-N	259.306	2.691	0	50	CFAA	
CCCOc1ccc(Cl)cc1CNC(C)(C)CO	4867572	JPWRQWQTVJJGSI-UHFFFAOYSA-N	271.788	2.989	0	50	CFAA	
COc1ccc2c(c1Br)CCCC2=O	6407144	ROPXFOQFXJIBNL-UHFFFAOYSA-N	255.111	2.977	0	50	CFAA	
CCOc1ccc(NC(=O)NCc2ccccn2)cc1	6699902	FIWXBLGMSNOFOO-UHFFFAOYSA-N	271.320	2.802	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1	7610482	VOYXQVPEFGHQFG-UHFFFAOYSA-N	250.298	2.992	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)Nc1ccccc1	8723129	NGGYLDQDFKPGEL-UHFFFAOYSA-N	269.304	2.690	0	50	CFAA	
CCc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1	100797303	BNNPHDKYMMEELU-VIRABCJISA-N	287.359	2.934	0	50	CFAA	
CC1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	100560458	UELKDFIWNLGGTL-KGLIPLIRSA-N	255.317	2.528	0	50	CFAA	
CCS(=O)(=O)Nc1cc(C)ccc1Br	134866710	GZWYBDDNDNBZTQ-UHFFFAOYSA-N	278.171	2.519	0	50	CFAA	
O=C1CC(=O)CC(c2ccc(Br)cc2)C1	100100027	GQCQFGJLUYXUAG-UHFFFAOYSA-N	267.122	2.855	0	50	CFAA	
COC(=O)CCC1CCN(C(=O)CCC(C)C)CC1	20860009	VODHFZADKNNLLA-UHFFFAOYSA-N	269.385	2.614	0	50	CFAA	
O=C(C[C@H]1C=CCC1)N1CCC[C@H](CN2CCCC2)C1	20637241	YWQXUGMZUWLQIH-JKSUJKDBSA-N	276.424	2.677	0	50	CFAA	
CCOC(=O)c1ccnc(C(F)(F)F)c1Cl	309153489	AVOWOEIIHFJWIS-UHFFFAOYSA-N	253.607	2.931	0	50	CFAA	
CNC(=O)Cc1ccc(-n2ncc3c(Cl)cccc32)cc1	65525981	UQTHRCKIIXLZBK-UHFFFAOYSA-N	299.761	2.967	0	50	CFAA	
CCn1cnnc1[C@@H]1CCCN([C@H](C)c2ncc(C)o2)C1	331812958	LPFMMVDEJLTEOQ-CHWSQXEVSA-N	289.383	2.535	0	50	CFAA	
O=C(CN1CCCCC1)NC12CC3CC(CC(C3)C1)C2	4011494	MBHYKLRLZSHMMQ-UHFFFAOYSA-N	276.424	2.557	0	50	CFAA	
FC(F)C[C@@H]1COCCN1Cc1cc2cccnc2o1	449317627	CVAGRWSEEWUQKE-LLVKDONJSA-N	282.290	2.684	0	50	CFAA	
CC(C)(C)C(=O)N1CCOc2cccc(F)c2C1	334343653	RJZPJDBEPHABDM-UHFFFAOYSA-N	251.301	2.593	0	50	CFAA	
CCc1[nH]nc(NC(=O)Cc2sc(S)nc2C)c1C	153821129	NMTZTYNCNYFMHN-UHFFFAOYSA-N	296.421	2.515	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cc(C(=O)O)c(C)cc2C)o1	262561926	WQNOOBOBVMDBDJ-UHFFFAOYSA-N	288.303	2.859	0	50	CFAA	
CN(C)CC(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71745538	ANFWZRLTFJLDIU-HNNXBMFYSA-N	292.398	2.559	0	50	CFAA	
CCn1c(SCc2ccn[nH]2)nnc1-c1ccco1	287277473	RFURVJKDJGMEGU-UHFFFAOYSA-N	275.337	2.573	0	50	CFAA	
CC[C@@H](NC(=O)c1ccncc1)c1ncccc1C	222325491	AWVUYRMIUQZSGE-CYBMUJFWSA-N	255.321	2.666	0	50	CFAA	
C/C(=C\C(=O)N[C@H](C)C[C@H](O)c1ccco1)C1CC1	179321267	LFRDQACNZOCYFX-FZILPYPWSA-N	263.337	2.564	0	50	CFAA	
C[C@H]1c2cc(F)ccc2CCN1C(=O)CCc1cnccn1	426533813	QVDGXTZAOYFZEZ-LBPRGKRZSA-N	299.349	2.694	0	50	CFAA	
CC(C)c1cc(NC(=O)N2CC(c3cccnc3)C2)n(C)n1	97674431	ZEZCHTJUNGSHRS-UHFFFAOYSA-N	299.378	2.570	0	50	CFAA	
CC1(C)CCS(=O)(=O)c2c(Cl)cc(C=O)cc21	140787243	CYJGOHFXKFEZFL-UHFFFAOYSA-N	272.753	2.608	0	50	CFAA	
Cc1c(Cl)cc(C(=O)N2[C@H]3CC[C@@H]2CNC3)cc1Cl	95359742	YXVGVYIVDZDQPO-PHIMTYICSA-N	299.201	2.878	0	50	CFAA	
CC(F)(F)C(C)(C)NC(=O)c1ncnc2ccsc12	622893316	URARASIHLSSQCM-UHFFFAOYSA-N	285.319	2.855	0	50	CFAA	
Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	247826574	JJMFSUFCMMLJSG-DUBDDPSESA-N	287.746	2.960	0	50	CFAA	
CC(C)N1[C@H]2CC[C@H]1CN(Cc1ccncc1)CC2	248141524	CDFMQMWTPHNXSR-HOTGVXAUSA-N	259.397	2.529	0	50	CFAA	
CCc1nc(CN(C)CCSc2ccccc2)no1	244719016	LVDXILFZFICNFV-UHFFFAOYSA-N	277.393	2.856	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCCCN2)CC1	33414799	FYXOOJBRPNJJRP-UHFFFAOYSA-N	254.374	2.530	0	50	CFAA	in-vitro
O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1	630172505	KGPSGNLAJBHVAI-RBSFLKMASA-N	287.359	2.646	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	298648998	UPNQQXYPZHTYKC-AVGNSLFASA-N	261.369	2.802	0	50	CFAA	
Cc1cc(C)n(CCc2nc(Cc3cccs3)n[nH]2)n1	825285779	KTUMLTZDPRAZMV-UHFFFAOYSA-N	287.392	2.513	0	50	CFAA	
Cc1cc(CN(C)Cc2cccc3c2NCCC3)no1	585136872	WQWJJCQQXILVBY-UHFFFAOYSA-N	271.364	2.973	0	50	CFAA	
COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1	670438235	BCKUONHWJJTCGB-UHFFFAOYSA-N	298.471	2.865	0	50	CFAA	
CC1=CCN(C(=O)c2cc3ccccc3nc2O)CC1	270040990	CJQSNALORMXTQG-UHFFFAOYSA-N	268.316	2.733	0	50	CFAA	
O=C(Nc1nccc(C2CC2)n1)N[C@@H]1CCC(F)(F)C1	1875296710	KOSHTOISMQLHMI-SECBINFHSA-N	282.294	2.663	0	50	CFAA	
Cc1nscc1[C@@H](C)NCCCC1(O)CCC1	1875275718	ZXUSBKATNIMKAC-SNVBAGLBSA-N	254.399	2.797	0	50	CFAA	
Cc1nccn1CCCN1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	72133022	YJDWDSZIFAZMET-GEEKYZPCSA-N	259.397	2.560	0	50	CFAA	
CN1CCN(Cc2cscn2)[C@@H](c2ccccc2)C1	248411445	ZFKZYMPLURVIDK-OAHLLOKOSA-N	273.405	2.632	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1COc1ccc(-c2ccncc2)cc1	1565529622	QLZZTRLCDYXGTQ-HIFRSBDPSA-N	269.300	2.848	0	50	CFAA	
COC(=O)[C@@H](C)c1cccc(NC(=O)c2c[nH]cc2C)c1	408521086	HQDSYYXITUJYDN-NSHDSACASA-N	286.331	2.852	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@@](C)(C(=O)O)C1CC1	222164166	RLWWXXXBRZLVRI-UEKVPHQBSA-N	293.388	2.530	0	50	CFAA	
COc1cccc(OC)c1[S@](=O)Cc1nc(C)cs1	170606448	GPKCGNZNRXMXSN-LJQANCHMSA-N	297.401	2.777	0	50	CFAA	
Cc1cc(S(=O)(=O)Nc2c[nH]nc2C)sc1Cl	170608310	CWESXQJRNMPFJM-UHFFFAOYSA-N	291.785	2.542	0	50	CFAA	
C[C@H]1CCCN(c2nc3ccccc3c(=O)[nH]2)CC1	170610083	ZWFVUVGXJMMPJX-NSHDSACASA-N	257.337	2.550	0	50	CFAA	
Nc1nc(Cl)cc(N2CC[C@@H](c3ccccc3)C2)n1	110436406	IHYRXUZFRTWHAV-LLVKDONJSA-N	274.755	2.706	0	50	CFAA	
c1ccc(-c2cc(N3CCCC3)n3nccc3n2)cc1	663313561	ISGXAYBQDJZJBT-UHFFFAOYSA-N	264.332	2.997	0	50	CFAA	
CN=[S@@](C)(=O)c1cccc(NC[C@H]2CCSC2)c1	585118566	UKKASPAURZZXFU-ZMZPIMSZSA-N	284.450	2.938	0	50	CFAA	
CCc1cc(NCc2cscn2)nc(N2CCCC2)n1	1704313947	ULCXSCASKDCJFR-UHFFFAOYSA-N	289.408	2.708	0	50	CFAA	
c1csc(CN2CCCN(CC[C@H]3CCOC3)CC2)c1	1529107361	ZESHOSKRVZQMHY-HNNXBMFYSA-N	294.464	2.682	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CNC[C@H](C)O)o1	225391694	CFMSXYMUNFVNFM-JTQLQIEISA-N	263.312	2.865	0	50	CFAA	
CCO[C@H](C)c1nnc2n1-c1ccccc1SC2	1772811112	PYFYQEJPIRDRLH-SECBINFHSA-N	261.350	2.971	0	50	CFAA	
CCC(=O)NCc1nc2cc(Br)ccc2o1	335150444	TZNCZNPMIHCVQT-UHFFFAOYSA-N	283.125	2.617	0	50	CFAA	
CCCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12	5119561	ASLWLYZPCBDGRV-UHFFFAOYSA-N	296.706	2.862	0	50	CFAA	
O=C([C@@H]1CCCc2c1[nH]c1ccccc21)N1CC=CC1	19642683	JNWAIRBWYMMLSI-CQSZACIVSA-N	266.344	2.986	0	50	CFAA	
COc1nscc1[C@H](C)Nc1ccc(NC(C)=O)cn1	1857529185	SBWFUPREVFEWMC-QMMMGPOBSA-N	292.364	2.678	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccncc1Cl	1857680905	XTOBIGPOTIOHFQ-ZBINZKHDSA-N	294.782	2.501	0	50	CFAA	
Cc1nc(CC(=O)Nc2cc(-c3ccco3)no2)cs1	1875240666	XAGBLRQSFCAUQL-UHFFFAOYSA-N	289.316	2.881	0	50	CFAA	
CC(C)Oc1nccnc1N1CCOCC2(CCCC2)C1	302364015	FXDDMKHJSNNIAB-UHFFFAOYSA-N	291.395	2.661	0	50	CFAA	
O=C(NCc1ccco1)C(=O)Nc1cccc2ccccc12	2814165	LDANCNUGGDSEJY-UHFFFAOYSA-N	294.310	2.688	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)C[C@H]1CCCCO1	263239232	DNQAVUBHAFOABQ-GFCCVEGCSA-N	291.347	2.899	0	50	CFAA	
CN(C)C/C=C/C(=O)NCC(C)(C)c1ccc(Cl)cc1	265646464	NDAZXJRHVLSEND-AATRIKPKSA-N	294.826	2.852	0	50	CFAA	
COc1ccc(NC(=O)[C@@H](C)c2ccccc2)cn1	163805113	CWVFGGJBNXEOSJ-NSHDSACASA-N	256.305	2.832	0	50	CFAA	
CCc1cnc(CNC(=O)[C@@H]2C[C@H]2C2CCCCC2)[nH]1	1775984938	YCCCFPPCKGJYJL-UONOGXRCSA-N	275.396	2.805	0	50	CFAA	
C[C@@H]1CCCN1C(=O)CCN1C[C@@H]2C[C@]2(c2ccccc2)C1	931933133	LRYFZNOORJAVID-HHXXYDBFSA-N	298.430	2.661	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@]1(C(=O)O)C[C@@H]2CCC[C@@H]2C1	1857779721	CKCQCKYSHDFJMR-HBYGRHMLSA-N	283.368	2.792	0	50	CFAA	
O=C(c1ccco1)N1CCN(c2cccc(Cl)c2)CC1	29992	WJKUXKUPAAAEHQ-UHFFFAOYSA-N	290.750	2.895	0	50	CFAA	
C[C@H](O)CN(Cc1c(Cl)cccc1Cl)C[C@H](C)O	217036	BBIWYAAXGZOYKA-UWVGGRQHSA-N	292.206	2.557	0	50	CFAA	
CN(C[C@H](O)COc1ccc(F)cc1)C1CCCCC1	307940	YUKPBDFINAGLRT-HNNXBMFYSA-N	281.371	2.830	0	50	CFAA	
C[C@H]1CCN(C(=O)c2cc3ccccc3s2)C[C@H]1CN	163658801	FVKGZTXSRAZAHR-WCQYABFASA-N	288.416	2.958	0	50	CFAA	
C[C@@H](CN(C(=O)c1ccsc1Cl)C1CC1)C(=O)O	668281491	XAEFEJBGSVAFKV-ZETCQYMHSA-N	287.768	2.727	0	50	CFAA	
CC(=O)N1N=C2CC(C)(C)OC[C@H]2[C@@H]1c1ccccc1	52564	QLLDOMZBHXIMGG-HIFRSBDPSA-N	272.348	2.761	0	50	CFAA	
CCOc1ncccc1-c1c(C)c(C)nc2ccnn12	2100534704	URZYVNLDFBTPIM-UHFFFAOYSA-N	268.320	2.807	0	50	CFAA	
O=C(NC[C@H]1CC2(CC2)CO1)[C@H]1CC=Cc2ccccc21	2325782269	IWTVPWAFQWBYMY-ZBFHGGJFSA-N	283.371	2.872	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(N[C@H](C)CCC(F)(F)F)N2C1	2325864389	NJAUCTAAYPMSHT-MXWKQRLJSA-N	277.334	2.777	0	50	CFAA	
Cc1ccnc(NC(=O)c2ccc(Br)o2)c1	262126	KOYNCPCFHDQUQY-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
O=C1C[C@H](c2ccccc2)CN1C(=O)c1ccccc1	270409	HMSRCCBQYCAOPA-HNNXBMFYSA-N	265.312	2.843	0	50	CFAA	
O[C@@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21	896621	ZPXSCAKFGYXMGA-INIZCTEOSA-N	284.746	2.609	0	50	CFAA	world
Cc1ccc([C@@H](NC(N)=O)c2cccc(F)c2)cc1	1197800	APMMEUOURIWFJK-CQSZACIVSA-N	258.296	2.892	0	50	CFAA	
COc1ccc([C@H](O)Cc2cnc3ccccc3n2)cc1	1494985	XFSFQVYLHSALNX-QGZVFWFLSA-N	280.327	2.915	0	50	CFAA	
COc1ccc(CCC(=O)Nc2nccs2)cc1OC	2655004	PTMIHNZOXOWATA-UHFFFAOYSA-N	292.360	2.732	0	50	CFAA	
COc1ccc(F)c(CN2[C@H]3CCC[C@@H]2C[C@H](O)C3)c1F	2356159516	FBNJSQKAQBNALF-GDNZZTSVSA-N	297.345	2.851	0	50	CFAA	
CC1(C)C(c2ccccc2)=[N+]([O-])C(c2ccccc2)=[N+]1[O-]	2865158	PQPKGPKFUNMTMX-UHFFFAOYSA-N	280.327	2.735	0	50	CFAA	
COCCSc1ccccc1C(=O)NC(C)(C)C	2865270	LRASOXZCFCYDIT-UHFFFAOYSA-N	267.394	2.953	0	50	CFAA	
O=C([C@H]1CCc2ccccc21)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356163674	NCVNCGAQKHMYRX-HWMZRRJGSA-N	285.387	2.621	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccsc2)C1	3684254	CEVZKGVNGGYUKK-CQSZACIVSA-N	280.437	2.829	0	50	CFAA	
Cc1ccccc1C(=O)NCc1nc(-c2ccccc2)no1	4850802	HEIPMHRAJDQVFW-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
COC(=O)c1ccc(NC(=O)COc2ccccc2)c(C)c1	6728773	JUNKPYSERGLQKZ-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
CC(C)(C)c1nc2ncccn2c1Br	6740838	YFMAMTCNEVARDR-UHFFFAOYSA-N	254.131	2.789	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2ccccc2)c(F)c1	8406820	GNFPJHZRTMMAOL-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2	101707343	LLOKTZVCQBGMFV-UKTARXLSSA-N	279.405	2.790	0	50	CFAA	
Cc1cccc(-n2cnnc2Cc2c(C)n[nH]c2C)c1	67847744	HKBVVOGKLJOJED-UHFFFAOYSA-N	267.336	2.506	0	50	CFAA	
CCOc1ccc(CCCn2cnnc2)cc1OCC	65417857	OROCTSPMDQRNMT-UHFFFAOYSA-N	275.352	2.708	0	50	CFAA	
Cn1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)n1	35476383	WUSPNDQPTRUOLR-CQSZACIVSA-N	273.311	2.537	0	50	CFAA	
CC[C@@H](c1ccc(F)cc1)N1CCC[C@@H](OCCO)C1	229733717	QMGQKLUDQDASHZ-CVEARBPZSA-N	281.371	2.750	0	50	CFAA	
O=C(NCc1ccsc1)c1cccc(Cn2cccn2)c1	72474743	MATVCJLSISNZTI-UHFFFAOYSA-N	297.383	2.923	0	50	CFAA	
Cc1cc2c(cc1-n1ccnc1-c1ccc(CO)o1)OCO2	72426025	QCIOCLCSSHGZAZ-UHFFFAOYSA-N	298.298	2.662	0	50	CFAA	
Cc1cccc(C)c1CCNc1cc(=O)n2ccccc2n1	153790801	CXVROIIILOXZCV-UHFFFAOYSA-N	293.370	2.966	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2c(C(=O)O)cccc21	258196208	CQTGRYHSGGWGMZ-GFCCVEGCSA-N	277.320	2.897	0	50	CFAA	
CC(C)[C@H](CO)[C@@H](NCc1cscn1)C(C)C	449510701	LSRLTWANPOTKJH-STQMWFEESA-N	256.415	2.522	0	50	CFAA	
COc1ccc(NC(=O)N2CC[C@@H](C3CC3)C2)cc1OC	378317630	YHYGYVLHQANGJU-GFCCVEGCSA-N	290.363	2.968	0	50	CFAA	
COc1ccc(OC[C@H](C)NC(=O)C2CCCC2)cc1	72116082	GPRIEHGLVJWWIW-LBPRGKRZSA-N	277.364	2.769	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCCC[C@H]3[C@H](C)N)c2n1	237441069	ZXNAUERQQWPGOJ-BBRMVZONSA-N	297.402	2.885	0	50	CFAA	
O=C(Cc1ccn[nH]1)N[C@H]1CC[C@@H](c2cccc(F)c2)C1	280344005	WPKLAHYKEDBQMM-OCCSQVGLSA-N	287.338	2.544	0	50	CFAA	
CC1(C)[C@H]2CN(C(=O)Nc3cc(Cl)ccn3)C[C@H]21	286612650	BZZLGPMVFOOYBN-AOOOYVTPSA-N	265.744	2.855	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1I	44560047	VBULVYTZMDVWSK-UHFFFAOYSA-N	276.073	2.606	0	50	CFAA	
CCSCCCNC(=O)Nc1cn(C)nc1C(C)C	282365354	XSVIXMFDUWEEMP-UHFFFAOYSA-N	284.429	2.808	0	50	CFAA	
COC[C@@H]1CN(c2nc3cc(F)ccc3o2)CC(C)(C)O1	284897159	HKMCBXCJVQFZLJ-NSHDSACASA-N	294.326	2.597	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)CCC[C@@H]2CCCO2)no1	82121319	AJPNFXQZTFDHFS-GFCCVEGCSA-N	280.368	2.829	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCc2ccccc2C1=O	95635337	QBCDMMFVLRSWMP-LBPRGKRZSA-N	261.321	2.709	0	50	CFAA	
COC(=O)c1ccnc(Br)c1C(F)(F)F	238410746	QGHKMDGQAHAQHR-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
CC[C@@H](NC(=O)c1cccnc1S)c1c(C)noc1C	161733174	CNBHDTIEEJRTHH-LLVKDONJSA-N	291.376	2.856	0	50	CFAA	
COc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1Cl	96179785	TYXQWCFWXBRRAB-SECBINFHSA-N	280.711	2.903	0	50	CFAA	
Cc1ccc(CN(C)Cc2nc([C@H]3CCOC3)no2)cc1	96179653	QRRTWAWNBAGSCS-AWEZNQCLSA-N	287.363	2.514	0	50	CFAA	
CCn1ccc(CN(Cc2nccs2)C2CC2)n1	244874902	XJHHFXDCYJAVGB-UHFFFAOYSA-N	262.382	2.524	0	50	CFAA	
Cc1ccc2cc(CN3CCN4CCC[C@H]4C3)c(O)nc2c1	253531351	CMZAGXZMLQCMAZ-INIZCTEOSA-N	297.402	2.529	0	50	CFAA	
Cc1cc(-c2ccc(C(=O)O)s2)nc(N2CCCC2)n1	534651049	AZGCYORSKNCVHI-UHFFFAOYSA-N	289.360	2.812	0	50	CFAA	
CC(C)(C)[C@H]1CCCN(C(=O)c2cncnc2)CC1	273936676	LCTUKQLBFWEGND-ZDUSSCGKSA-N	261.369	2.765	0	50	CFAA	
O=C(NCc1ccncc1)c1ccc2c(c1O)CCCC2	184782942	IGXQJIFJBUNFPS-UHFFFAOYSA-N	282.343	2.596	0	50	CFAA	
CC[C@@H](C(=O)NCc1c(F)ccc(C)c1F)N(C)CC	823061355	RPQXWTWEEBTPKO-ZDUSSCGKSA-N	284.350	2.620	0	50	CFAA	
COc1ccc(-n2c(S)nnc2-c2ccccc2N)cc1	584906316	XXPNIBDJTHPMQW-UHFFFAOYSA-N	298.371	2.814	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CC=CC1	585137083	HMRUMYCTXMEBJV-NXEZZACHSA-N	262.275	2.689	0	50	CFAA	
O=[S@](O)CC[C@@H](c1ccccc1)C(F)(F)F	675062578	IKCNJTJTSGFDRD-VIFPVBQESA-N	252.257	2.944	0	50	CFAA	
CCc1ncnc(NC[C@H]2CCO[C@@H]2C(C)C)c1F	271156985	IBXILGSDWPTZKD-ZWNOBZJWSA-N	267.348	2.651	0	50	CFAA	
Cc1cc(CN[C@H](Cc2ccccc2)C(=O)O)c(C)o1	170090749	WZEAAFOKBJROIZ-OAHLLOKOSA-N	273.332	2.682	0	50	CFAA	
CCc1ccc([C@H]2CN(Cc3cncnc3)CCO2)cc1	191666414	KGESMGIDLKZGBZ-QGZVFWFLSA-N	283.375	2.613	0	50	CFAA	
COc1cccc([C@@H]2C[C@H]2CNC(=O)NC2CCC2)c1	560838376	WHFNTSHDVOURQM-WFASDCNBSA-N	274.364	2.650	0	50	CFAA	
COCC1CN(C(=O)[C@H]2C[C@H](C)CC(C)(C)C2)C1	585131552	ZAVDAKKPNGUXFV-AAEUAGOBSA-N	253.386	2.554	0	50	CFAA	
Cc1cnccc1CCNCc1cccc2nsnc12	1616040576	OWBBYHSLSJFCFV-UHFFFAOYSA-N	284.388	2.727	0	50	CFAA	
O=C(c1ccns1)N1CC[C@H]1c1ccc(F)cc1	1632396557	RSINURRTJMOKOX-NSHDSACASA-N	262.309	2.869	0	50	CFAA	
COc1ccccc1C[C@H](C)NCC[C@H]1CCCN1C	217695	XTNDQECBOQUYKJ-GOEBONIOSA-N	276.424	2.700	0	50	CFAA	
Cc1c(F)cccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	620309	POGRGRXDFQZCOA-GHMZBOCLSA-N	279.311	2.964	0	50	CFAA	
CCc1c(NC(=O)Cc2cc(F)cc(F)c2)n[nH]c1C	1875249611	IWQPSZWDNYONGH-UHFFFAOYSA-N	279.290	2.740	0	50	CFAA	
CC(C)NC(=O)c1cc(F)c(Cl)nc1Cl	166928	BWDNIEVARMJBPY-UHFFFAOYSA-N	251.088	2.666	0	50	CFAA	in-vitro
Fc1cnc(Br)c(Br)c1	14628947	ASHZMYYXNMJUDZ-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	in-vitro
O=C(CN1CCCCCC1)Nc1ccc(Cl)cn1	12731362	PBNUXWISALNRCS-UHFFFAOYSA-N	267.760	2.550	0	50	CFAA	
Cn1c(=O)n(C)c2cc(CNCCC3=CCCCC3)ccc21	13723783	DKFUXBVLDFGJBJ-UHFFFAOYSA-N	299.418	2.857	0	50	CFAA	
CCCOc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1	14557938	LIHUUUIPNNZFJU-UHFFFAOYSA-N	298.342	2.827	0	50	CFAA	
O=C(NCc1ccccc1F)c1nc(-c2ccccc2)no1	16576684	CPOMYRNOKIVXHA-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
Cc1nc(N(C)Cc2c(C)noc2C)c2[nH]ccc2n1	1857688138	VJZADGFEODLYCA-UHFFFAOYSA-N	271.324	2.508	0	50	CFAA	
c1cc(-c2nccn2C[C@H]2COCCO2)c2ccncc2c1	1857691761	CGRGADJESZEYGU-AWEZNQCLSA-N	295.342	2.514	0	50	CFAA	
CC1(C)CC[C@@H](N2CCN(C(=O)c3ccco3)CC2)C1	344638736	SRGDHMGZFIMPDY-CYBMUJFWSA-N	276.380	2.616	0	50	CFAA	
O=C(O)c1ccccc1C1CCN(C(=O)CC2CC2)CC1	364839815	CDODGSITNOMEGJ-UHFFFAOYSA-N	287.359	2.891	0	50	CFAA	
CCc1ncc(NC(=O)NCC[C@@H]2CCC(F)(F)C2)cn1	930493334	OBWSBCCDHMEKLZ-JTQLQIEISA-N	298.337	2.986	0	50	CFAA	
CCCN(C(=O)Cc1c[nH]c2cc(C)ccc12)[C@H]1CCNC1	1875266841	KAMGGSRJKXRLKQ-HNNXBMFYSA-N	299.418	2.619	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)N2CCC23CCC3)cc1	1875368160	VRQRSOXCSCKWGG-UHFFFAOYSA-N	270.332	2.580	0	50	CFAA	
O=C(Nc1c[nH]c2ccccc12)[C@H]1CCCc2n[nH]cc21	888113323	GOCWFBPERKGFTN-JTQLQIEISA-N	280.331	2.950	0	50	CFAA	
CN(CCOc1cccc(N)c1)C(=O)OC(C)(C)C	1772715566	FKKZXGBPVDNSRM-UHFFFAOYSA-N	266.341	2.515	0	50	CFAA	
Cc1ncsc1CN(C)[C@@H](Cc1ccccc1)C(=O)O	568067351	SHFSEVQXQIQKKK-ZDUSSCGKSA-N	290.388	2.579	0	50	CFAA	
Cc1cc(N2CCC[C@H](O)CC2)c2ccccc2n1	334538875	HQGGCFUXWHLTSF-ZDUSSCGKSA-N	256.349	2.894	0	50	CFAA	
CC(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl	257417	STZWZDDYVDAWDQ-UHFFFAOYSA-N	252.653	2.680	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H](C)C1	3684013	DJQARZCZCLCJFV-CZUORRHYSA-N	261.365	2.949	0	50	CFAA	
O=C(c1cnc(C2CC2)nc1)N1CCCc2ccccc2C1	294666194	QTXMNVVQMDTWOY-UHFFFAOYSA-N	293.370	2.943	0	50	CFAA	
O=C1C[C@H](c2noc(-c3ccco3)n2)CN1C1CCCC1	643919759	ADCKPOXCJCKZNN-JTQLQIEISA-N	287.319	2.588	0	50	CFAA	
Cc1cccc(CN=c2[nH]c(-c3cccnc3)cs2)n1	2325825344	NDXYYPVFUPZNSC-UHFFFAOYSA-N	282.372	2.943	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)Nc1n[nH]c2c1COCC2	899257928	WHXYKZXABODHAC-MNOVXSKESA-N	277.368	2.637	0	50	CFAA	
COC(=O)c1ccc(CSc2ncccn2)cc1	112034	CFLODTCSGMYDQM-UHFFFAOYSA-N	260.318	2.556	0	50	CFAA	
CCOC(=O)C1CCN([C@@H]2CCC[C@H](C)C2)CC1	279880	VKDBEGHCCOXYLD-GXTWGEPZSA-N	253.386	2.840	0	50	CFAA	
COc1ccc(OCC(=O)Nc2ccccc2OC)cc1	432902	JOMRBSYHYLDSBX-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@@H](n3nc(C)c(C)c3C)C2=O)cc1	460201	KHSWXYPQIOJGQS-OAHLLOKOSA-N	297.358	2.621	0	50	CFAA	
COc1cc(NCCC[C@@H](C)N)c2ncccc2c1	1682298	NBAFIBBHADOTMU-LLVKDONJSA-N	259.353	2.783	0	50	CFAA	in-man
CN(C)CCCOC(=O)c1ccccc1Br	2442208	IMCXRAMMLGZPLT-UHFFFAOYSA-N	286.169	2.558	0	50	CFAA	
Cc1ccccc1CN(CCCN(C)C)CCCN(C)C	2464076	DMLQEPMGSWFZQX-UHFFFAOYSA-N	291.483	2.700	0	50	CFAA	
Cc1cc(Cl)ccc1OC[C@H](O)CNC1CCCC1	2871493	WXWWENYFSXWZKH-CQSZACIVSA-N	283.799	2.920	0	50	CFAA	
COc1ccccc1OCCn1c(=O)oc2ccccc21	4511515	LEQJCDAVPOONIK-UHFFFAOYSA-N	285.299	2.682	0	50	CFAA	
CCCC(=O)Nc1ccc(Br)c(C)n1	4842043	GHBQTFPFUQFINM-UHFFFAOYSA-N	257.131	2.891	0	50	CFAA	
COc1ccc(CN2CCC[C@H](CO)C2)c(C)c1C	4948443	LNOWMJVGFPZKPL-AWEZNQCLSA-N	263.381	2.516	0	50	CFAA	
CC(=O)N(C)c1ccccc1C(=O)NC1CCCCC1	6856640	GUICQUUGUDPKFC-UHFFFAOYSA-N	274.364	2.732	0	50	CFAA	
Cc1cc(=O)[nH]c(SCCCOc2ccc(F)cc2)n1	8828773	LHEODGXMWJRTNU-UHFFFAOYSA-N	294.351	2.779	0	50	CFAA	
CCOCC(=O)N1CCCC[C@@H]1CCc1ccc(O)cc1	55131220	IVVPVKRTOARJCA-OAHLLOKOSA-N	291.391	2.742	0	50	CFAA	
O=C1C[C@H]2C[C@H]1c1cccc(I)c12	101002523	YEKYXQAIJSOZRA-SVRRBLITSA-N	284.096	2.835	0	50	CFAA	
COc1ccc(-c2cc(C(N)=O)ccn2)c2ccc(C)nc12	65430257	QSJGQQWODVEEDN-UHFFFAOYSA-N	293.326	2.713	0	50	CFAA	
CC(C)Cn1cncc1CNC1CCSCC1	65527041	LYBOWPGPDWRLRM-UHFFFAOYSA-N	253.415	2.524	0	50	CFAA	
CN(C)c1ccc(Cl)cc1NC(=O)CCn1cccn1	67270683	TXQZJTXGWCLYNW-UHFFFAOYSA-N	292.770	2.631	0	50	CFAA	
CCc1cnc(C)nc1NCc1cncn1CC(C)C	65370913	YGCCUACSZUTFNI-UHFFFAOYSA-N	273.384	2.812	0	50	CFAA	
CCc1[nH]c(SCC(=O)NCc2ccccc2)nc1C	20095064	BIARCXPFYJANNH-UHFFFAOYSA-N	289.404	2.689	0	50	CFAA	
Cc1nc(C)c(-c2cccc3c2O[C@@H](CN)C3)s1	67788905	WRPJODUILLQEGR-LLVKDONJSA-N	260.362	2.689	0	50	CFAA	
O=C(c1cnns1)N1CCC[C@]2(CC=CCC2)C1	114435338	PELFJNWHEPYWNQ-CYBMUJFWSA-N	263.366	2.501	0	50	CFAA	
CC(=O)c1ccccc1-c1cnc(-n2cnnc2)cc1C	67804923	QARLYTRBWXIEFK-UHFFFAOYSA-N	278.315	2.840	0	50	CFAA	
O=C(CNC1CCCCCC1)NCCc1ccc(F)cc1	65508111	OZTGKLISIQZCIG-UHFFFAOYSA-N	292.398	2.797	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)CCN1C(=O)c1cccc(Cl)c1	235345853	QDNOFDMWNWTXKQ-MWLCHTKSSA-N	281.739	2.665	0	50	CFAA	
COc1cccc(-c2n[nH]c(-c3ccc(N)cc3)n2)c1	32501655	UULNSPQSCFFABT-UHFFFAOYSA-N	266.304	2.730	0	50	CFAA	
CCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72116094	JMKXEGMWJJXGSS-AWEZNQCLSA-N	299.374	2.991	0	50	CFAA	
CCn1cc([C@H](O)C(Cl)(Cl)Cl)c(C)n1	74934396	HLQIECJEEDTOBY-ZETCQYMHSA-N	257.548	2.615	0	50	CFAA	
CC(C)(NC(=O)[C@@H]1CCC[C@@H](N)C1)c1cccc(F)c1	236668882	FMFQHDMYWINSQP-BXUZGUMPSA-N	278.371	2.695	0	50	CFAA	
Cc1cc(C)cc(C(=O)NC[C@@H]2CCCn3ccnc32)c1	336430900	WTSWTIZBNGOQMI-AWEZNQCLSA-N	283.375	2.807	0	50	CFAA	
CC[C@H](NCc1cccc(CS(C)(=O)=O)c1)C1CCC1	449116703	QPAFTJQJQYKDAV-INIZCTEOSA-N	295.448	2.900	0	50	CFAA	
COC(=O)[C@@H]1CCN(C[C@H](c2ccccc2)C(C)C)C1	252537377	KZZJTMLMGYGYIT-CVEARBPZSA-N	275.392	2.921	0	50	CFAA	
CNC(=O)c1[nH]c(-c2cccc(C(F)(F)F)c2)nc1C	334462029	WXMLESHODNXTCJ-UHFFFAOYSA-N	283.253	2.764	0	50	CFAA	
C[C@H](Cc1ccccn1)n1cnc2c(F)cccc2c1=O	32534896	FBYSNTDYAIANSC-LLVKDONJSA-N	283.306	2.734	0	50	CFAA	
Cc1ccc(NC(=O)c2cn(C(C)(C)C)nn2)c(C)c1	239654529	BOEXETHLGIWULZ-UHFFFAOYSA-N	272.352	2.902	0	50	CFAA	
CCOC(=O)c1nc(-c2ccc(OC)cc2)cs1	39927992	XOHMQJLCGMBICX-UHFFFAOYSA-N	263.318	2.995	0	50	CFAA	
C[C@H](Cc1ccccc1)NNCCCN1CCCCC1	71771328	DOWCWZDHMGCIOH-MRXNPFEDSA-N	275.440	2.588	0	50	CFAA	
Cc1ccc(/C=C/C(=O)Nc2cccc(N3CCC3=O)c2)o1	492702517	HBAMSLXOEXZHKW-BQYQJAHWSA-N	296.326	2.977	0	50	CFAA	
CC(C)c1ccc2occ(C(=O)NCc3ncn(C)n3)c2c1	288505160	SJIUZQGUQFJYTC-UHFFFAOYSA-N	298.346	2.615	0	50	CFAA	
Cc1[nH]nc(C(=O)N[C@@H](C)Cc2ccsc2)c1Cl	426489770	RBYKVWKKHPRIBJ-ZETCQYMHSA-N	283.784	2.794	0	50	CFAA	
FC(F)[C@H]1Cc2cc(Br)ccc2CN1	220961519	KNIGMYQDNPTACU-SECBINFHSA-N	262.097	2.729	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H]2c2cccnc2)[nH]n1	91487088	SCGOOSGVPFBCMF-HNNXBMFYSA-N	284.363	2.735	0	50	CFAA	
CCc1ccc2occ(C(=O)N[C@@H](C)C(OC)OC)c2c1	294508174	TUOQHWSGMGWDAK-JTQLQIEISA-N	291.347	2.732	0	50	CFAA	
CCc1nsc(NCC[C@H]2C(=O)Nc3ccccc32)n1	180965162	URWPGHPLSWBCNF-SNVBAGLBSA-N	288.376	2.638	0	50	CFAA	
CC[C@@]1(CO)CCCN(c2nnc(C(C)C)s2)C1	91416718	PUYIDAJSNZAFDU-CYBMUJFWSA-N	269.414	2.650	0	50	CFAA	
Cc1nc2ccccc2n(CCSC(C)C)c1=O	95364493	QJKDTBMWSSHETI-UHFFFAOYSA-N	262.378	2.847	0	50	CFAA	
Cc1nccn1CCN(C)C[C@H]1CCOc2ccccc2C1	95496705	HLDQBCQMZYJBRH-INIZCTEOSA-N	299.418	2.765	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@]2(C)CCNC2)C1	237544773	LQPZLHPDCCCFFA-DAYGRLMNSA-N	286.419	2.699	0	50	CFAA	
CCOC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cn1	91297303	DPKPGWLFLFCAJC-UHFFFAOYSA-N	280.324	2.534	0	50	CFAA	
Cc1ncnc(N2CCC(CCn3cccn3)CC2)c1C	91459654	OYICVVJWDMCKPZ-UHFFFAOYSA-N	285.395	2.597	0	50	CFAA	
Nc1n[nH]c2ccc(CC[C@@H]3COc4ccccc4O3)cc12	244741871	NYFUFSPEVFWLIN-GFCCVEGCSA-N	295.342	2.918	0	50	CFAA	
CN(Cc1cncn1Cc1ccccc1)C[C@@H]1CCCCO1	244874191	WWGGSNHNVXYHOU-SFHVURJKSA-N	299.418	2.932	0	50	CFAA	
O=C(O)[C@]1(c2ccccc2)CCN(CCCc2ccco2)C1	534676147	NDJZZPCGVBANBX-GOSISDBHSA-N	299.370	2.941	0	50	CFAA	
CO[C@@H]1CCN(C(=O)CCCC2CCCCC2)C1	360980080	RIQMKWMSFNEIKN-CQSZACIVSA-N	253.386	2.984	0	50	CFAA	
O=C(Cc1cccc(F)c1)N1CCC(c2ccncn2)CC1	298452244	SIZXMYGRNKJIIU-UHFFFAOYSA-N	299.349	2.564	0	50	CFAA	
Cc1cnc(C)c(N[C@@H](C)Cc2ncccc2C)n1	821903039	STPILFLZSHFXKD-NSHDSACASA-N	256.353	2.840	0	50	CFAA	
Cc1nc(CCCc2ccc(F)cc2)n(CC(C)(C)O)n1	670439361	JVOVDSUKBDUUBU-UHFFFAOYSA-N	291.370	2.672	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)[C@H]2CC=CCC2)on1	670467383	IFFXPVMNUKSOKS-LBPRGKRZSA-N	262.353	2.846	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2ccc(Cl)c(O)c2)C1	1155982406	YYNNPZMIGSFFKC-VIFPVBQESA-N	253.729	2.918	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CC[C@H](OC(F)F)C2)CC1	952845150	BSBIITALHIQZAY-LBPRGKRZSA-N	295.329	2.867	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1cccc2c1ccn2C	952863262	DCHFKASNJFTTSX-LBPRGKRZSA-N	254.333	2.969	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2CCCS2)[nH]c1C	1413576659	XNSUVZHBTSGSIY-RYUDHWBXSA-N	279.409	2.586	0	50	CFAA	
O=C(O)c1cccc(N[C@@H]2CCC[C@H]2Cc2ccccn2)n1	1776007383	USONEOUGGNIFBM-GXTWGEPZSA-N	297.358	2.998	0	50	CFAA	
Cc1ncc([C@H](C)N[C@H]2CCO[C@@H](C3CC3)C2)c(C)n1	274308284	SRGCZSRAAKAYEZ-HZUKXOBISA-N	275.396	2.702	0	50	CFAA	
CC(C)c1ccc2ncnc(N3C[C@@H]4CC[C@H](C3)N4)c2c1	634813029	XJPNLFCDNLAAIM-OKILXGFUSA-N	282.391	2.694	0	50	CFAA	
NC1(CC(=O)N2CCC[C@H]2c2ccc(F)cc2)CCC1	170048689	ZAAVVJVWJCDTCA-AWEZNQCLSA-N	276.355	2.761	0	50	CFAA	
C[C@H]1CCCc2ccccc2[C@H]1NC(=O)c1cnsn1	170596180	UWNNMKVTSSBWIK-HZMBPMFUSA-N	287.388	2.982	0	50	CFAA	
C[C@H](C(=O)OCc1ccsc1)N(C)CC(F)(F)F	170619581	SAFBZYIQPMYXOV-MRVPVSSYSA-N	281.299	2.674	0	50	CFAA	
COc1ccc([C@@H](C)C(=O)N2CCC[C@H]2c2ccn[nH]2)cc1	279284995	XZDNRUPARWOJEO-WBMJQRKESA-N	299.374	2.886	0	50	CFAA	
COc1cc(NC(=O)c2cc(C)no2)ccc1Cl	194715297	MCQGHDXBKSIPNL-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N[C@H]2CCn3cncc3C2)CC(C)(C)C1	585122415	BQEGMBUUMMBEQR-MCIONIFRSA-N	289.423	2.777	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)NC[C@H]2CCCCO2)cc1	1506420469	DYAWQJGLVLEMPT-OAHLLOKOSA-N	290.407	2.871	0	50	CFAA	
Cc1ccnn1CCN1CCc2ccc(F)cc2[C@@H]1C	1506415376	BCPJTEQEZNSFTL-ZDUSSCGKSA-N	273.355	2.950	0	50	CFAA	
CCc1noc(NC(=O)c2sc(C)nc2C)c1C	1506405076	KSGNPFGPFPPXSD-UHFFFAOYSA-N	265.338	2.871	0	50	CFAA	
Cc1nc(NCCn2cnc(C)c2C)ccc1Cl	1529152677	VVJDCGYNQXITMW-UHFFFAOYSA-N	264.760	2.969	0	50	CFAA	
Cc1nc(CCCNc2nccnc2N(C)C)sc1C	1704313451	NQJHUEGPJQEHDP-UHFFFAOYSA-N	291.424	2.661	0	50	CFAA	
CN1C(=O)N[C@H]2c3ccccc3O[C@@]13CCCC[C@H]23	1615059217	XMGUYPWYQPJJGB-OSAQELSMSA-N	258.321	2.662	0	50	CFAA	
Cc1ccccc1NC(=S)NC(=O)C1CCCC1	1615623418	PYBNIEYNIIEOBS-UHFFFAOYSA-N	262.378	2.998	0	50	CFAA	
CO[C@@H](C)C(=O)Nc1cc(C(F)(F)F)c(F)cc1O	1615603249	WIDDIDHDOBXBGZ-YFKPBYRVSA-N	281.205	2.524	0	50	CFAA	
Cc1ncsc1-c1nccn1Cc1[nH]nc2ncccc12	1772812147	BYTZAXQVBKUFGK-UHFFFAOYSA-N	296.359	2.635	0	50	CFAA	
CCCOc1ccc([C@H](CC)Nc2nnc(CN)o2)cc1	1772708644	JUXFNDDBDIYVCL-ZDUSSCGKSA-N	290.367	2.880	0	50	CFAA	
CCOC(=O)c1ccc(OC(=O)c2ccco2)cc1	5334043	KIVDQDZQLQLYDU-UHFFFAOYSA-N	260.245	2.676	0	50	CFAA	
COc1ccccc1CNC(=O)c1ccc(F)cc1F	5460300	KOHBSLUCSXGDCQ-UHFFFAOYSA-N	277.270	2.903	0	50	CFAA	
O=C(NC1CC1)[C@@H]1CC(Cc2cccc3ccccc23)=NO1	11815506	YMYQLZWETQEDTQ-KRWDZBQOSA-N	294.354	2.806	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccccc1OC	14018714	MTOBCJJTAUJYSH-UHFFFAOYSA-N	260.293	2.806	0	50	CFAA	
CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)O)c1C	16577875	VIASZBWVLWKWSG-UHFFFAOYSA-N	275.279	2.890	0	50	CFAA	
c1cc(CN2CCCC2)ccc1CN[C@H]1CCCOC1	162929961	MZJJWRWCILOSOA-KRWDZBQOSA-N	274.408	2.551	0	50	CFAA	
Cc1cnnc(N2CCC[C@@H](OCc3ccccn3)C2)c1C	1857676574	QYEQVRWZLFTWNE-MRXNPFEDSA-N	298.390	2.674	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(c3nc(C)nc4cc[nH]c34)C2)n1	1857685485	KZQVQPSUWNGKNY-ZDUSSCGKSA-N	296.378	2.531	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)cc1F	474131	BKYTYIUGTAYALG-ZJUUUORDSA-N	281.258	2.570	0	50	CFAA	
CC[C@@H](C(=O)N[C@@H]1CCc2c[nH]nc2C1)c1ccccc1	332923490	WMAMHLALALLPET-HUUCEWRRSA-N	283.375	2.577	0	50	CFAA	
Cc1ccccc1SCC(=O)N[C@](C)(CN)C(C)C	236814381	MHWPSHOTMFDCDC-OAHLLOKOSA-N	280.437	2.577	0	50	CFAA	
CCc1cnc(NCc2ccc3nsnc3c2)nc1	95385930	WCRRWHCUGLKKLT-UHFFFAOYSA-N	271.349	2.656	0	50	CFAA	
c1cc(-c2noc([C@@]34CCCC[C@@H]3NCC4)n2)co1	904691571	YUNSIVWFDNIPHE-SMDDNHRTSA-N	259.309	2.503	0	50	CFAA	
CCc1ccc(CCC(=O)Nc2nnc(C)s2)o1	534800	WCWIQDNITYUZNH-UHFFFAOYSA-N	265.338	2.573	0	50	CFAA	aggregator
O=C(CSc1ccccn1)Nc1ccc(Cl)cn1	2500809	PSEHMDSRNPZYGI-UHFFFAOYSA-N	279.752	2.861	0	50	CFAA	
CCSc1nnc2c(n1)O[C@H](C)Nc1ccccc1-2	86164	APEIAUZVEANTJK-MRVPVSSYSA-N	274.349	2.801	0	50	CFAA	
O=C(O)[C@@H](Cc1ccccc1)Nc1ncnc2ccccc12	132678	LTKPIKDYYKMLDA-OAHLLOKOSA-N	293.326	2.738	0	50	CFAA	
CCOC(=O)C1CCN(Cc2c[nH]c3ccccc23)CC1	148459	NHACOWTVVOXNHN-UHFFFAOYSA-N	286.375	2.943	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccccc1NC(C)=O	311026	ANKRUBAWDSRREK-UHFFFAOYSA-N	298.342	2.835	0	50	CFAA	
COc1ccccc1C(=O)NCc1ccc(C)cc1	363208	VJJKHHXVMGXCFV-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
Brc1ccc(OCCn2ccnc2)cc1	431592	ZVSKOSCGJSFYKY-UHFFFAOYSA-N	267.126	2.725	0	50	CFAA	
COc1ccc([C@H]2OC(=O)C(C)(C)C(=O)[C@@H]2C)cc1OC	455757	GDQCLACIKOHDKV-RNCFNFMXSA-N	292.331	2.533	0	50	CFAA	biogenic
CCN1CCN(C(=O)c2cccc3ccccc23)CC1	476851	NKQNZVJSHLAGNU-UHFFFAOYSA-N	268.360	2.618	0	50	CFAA	
COC(=O)COc1ccc(NC(=O)c2cccc(C)c2)cc1	619485	WAVCVDDLSTWYEB-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
CCC(CC)C(=O)Nc1nnc(C(F)(F)F)s1	795330	RINBCNMMIFPRIQ-UHFFFAOYSA-N	267.276	2.932	0	50	CFAA	
CCOc1ccc(CNC(=O)c2ccccc2N)cc1	1077811	PNYJLHUBQQYYSD-UHFFFAOYSA-N	270.332	2.598	0	50	CFAA	
CN(C)CCCNC(=O)C(c1ccccc1)c1ccccc1	1634230	ZMGVBKNKVURRTM-UHFFFAOYSA-N	296.414	2.886	0	50	CFAA	
O=C1C(=O)N(CNc2ccc(Cl)cc2)c2ccccc21	2709443	WHPTVTWMXGFSRJ-UHFFFAOYSA-N	286.718	2.939	0	50	CFAA	
OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1	3632771	OGCGXUGBDJGFFY-MRXNPFEDSA-N	253.345	2.675	0	50	CFAA	in-vitro
CCOC(=O)C12CC3CC(C1)CC(C(=O)OCC)(C3)C2	4159354	LSRWOWJDQSYJAG-UHFFFAOYSA-N	280.364	2.699	0	50	CFAA	
C/C(=C/c1ccccc1)C(=O)N1C[C@H](C)O[C@H](C)C1	4951476	AENUGOFXOJIYDD-JVGGDYBHSA-N	259.349	2.726	0	50	CFAA	
Oc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCS2	6251191	RBQDJXFEGQULEU-UHFFFAOYSA-N	287.319	2.889	0	50	CFAA	
CC[C@@H](CO)N(CCc1ccccc1)Cc1cccnc1	55360188	KWYKSTHJGPIJHR-SFHVURJKSA-N	284.403	2.897	0	50	CFAA	
CC(C)n1nccc1/C=C/c1ncc(C(=O)O)s1	359522544	GAKBYHDBVBENRL-ONEGZZNKSA-N	263.322	2.789	0	50	CFAA	
COc1cccc(F)c1-c1nc2c([nH]1)c(C1CC1)nn2C	55119132	YLUZREPHXUJXKK-UHFFFAOYSA-N	286.310	2.989	0	50	CFAA	
Cc1nnsc1[S@@](=O)c1ccc(Cl)cc1	4001974	FKYYIFLYODNECQ-OAHLLOKOSA-N	258.755	2.667	0	50	CFAA	
CC(C)=CC(=O)N[C@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1	230175427	JZNZEWNJPCSUBN-HOCLYGCPSA-N	294.345	2.792	0	50	CFAA	
N=C(O)[C@@H]1CN(c2ccncc2Cl)C[C@H]1C(F)(F)F	335602634	RPEKXPYGSDSHOI-RNFRBKRXSA-N	293.676	2.885	0	50	CFAA	
CC(C)[C@@H]1C=CCN1c1nc(CCN)nc2ccccc12	65395096	VHPJBEGRYQIVKE-HNNXBMFYSA-N	282.391	2.532	0	50	CFAA	
CCC[C@H](CNc1cc(C(C)C)nc2ccnn12)N(C)C	72429676	GSLOFFVUBKJJJC-CYBMUJFWSA-N	289.427	2.995	0	50	CFAA	
C[C@H]1CC[S@@](=O)CCN1Cc1sccc1Cl	335927313	IEMJNEXUSYUVMX-XXFAHNHDSA-N	277.842	2.744	0	50	CFAA	
CC[C@H](CC(F)F)c1nc(-c2nccc(C)n2)no1	351235443	ZQAVTWQPBHMMOD-MRVPVSSYSA-N	268.267	2.984	0	50	CFAA	
O=C(Cc1cccc(F)c1)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21	127168973	FVZCKRIEDMIMKB-CGTJXYLNSA-N	281.330	2.823	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)N2CC[C@@H](N)C[C@@H]2C)cc1	236970093	SHJFTEZMWZFQNM-HEHGZKQESA-N	274.408	2.691	0	50	CFAA	
C[C@](O)(CO)CCCSc1nc2ccccc2s1	43763302	WTFAAIMLUOZTAD-CYBMUJFWSA-N	283.418	2.912	0	50	CFAA	
Cc1nc(-c2ccccc2)[nH]c1C(=O)NCc1cccnc1	612011412	CQCRQERMTFWXNV-UHFFFAOYSA-N	292.342	2.710	0	50	CFAA	
C[C@]1(O)CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)C1	177417349	YHOBTQJGJPLNRU-INIZCTEOSA-N	289.306	2.683	0	50	CFAA	
O=S(=O)(c1cccs1)N1CCC[C@H]1c1ccccn1	48959910	OXPGRCWJYBZUFN-LBPRGKRZSA-N	294.401	2.669	0	50	CFAA	
Clc1ccc(CNc2ncncn2)cc1Cl	220077201	KQDQYEVKQNNDJS-UHFFFAOYSA-N	255.108	2.791	0	50	CFAA	
O=C(c1cccn1C1CCCC1)N1CCOCC(F)(F)C1	336401983	JAVLSHMUMGOLSQ-UHFFFAOYSA-N	298.333	2.711	0	50	CFAA	
Fc1ccc(I)c(C(F)(F)F)n1	238641287	VMOFZZSAHQWZDB-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
CCC[C@]1(CO)CCCN(Cc2nccs2)C1	91604009	QGXYSNVHDLMWRI-ZDUSSCGKSA-N	254.399	2.518	0	50	CFAA	
CC[C@@]1(CO)CCCN(C(=O)c2ccc(COC)s2)C1	91966713	LKJPKHGEBWWDAG-OAHLLOKOSA-N	297.420	2.519	0	50	CFAA	
COCCOC(=O)N1CCC[C@@](C)(c2ccccc2)C1	91649808	BNQFNBCTADCERP-MRXNPFEDSA-N	277.364	2.823	0	50	CFAA	
CCSc1ccc(NC(=O)NCc2noc(C)n2)cc1	96149616	UYYFTQPZBSESHM-UHFFFAOYSA-N	292.364	2.812	0	50	CFAA	
C[C@H](CNC(=O)c1cc(F)c(F)cc1Cl)n1ccnc1	252503911	VHFNIBQDQFDEDW-MRVPVSSYSA-N	299.708	2.806	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2ccc(C(=O)O)nn2)c1	534583486	OREZZIOUGPIHEW-VIFPVBQESA-N	258.277	2.549	0	50	CFAA	
O=C([C@@H]1CC[C@H]2CCCC[C@H]2C1)N1CC2(CCCO2)C1	628789245	ZSCQSHAFMSSHON-QLFBSQMISA-N	277.408	2.984	0	50	CFAA	
Cc1nn(C)c(C(=O)O)c1-c1ccc2[nH]ccc2c1	534653045	QOWIBNXHQDIVCC-UHFFFAOYSA-N	255.277	2.575	0	50	CFAA	
Cn1cc(C(=O)N2CCc3c2cccc3C(F)(F)F)cn1	185786796	UVRQINJHBORYGK-UHFFFAOYSA-N	295.264	2.642	0	50	CFAA	
CCc1ocnc1-c1n[nH]c(Cc2ccccc2OC)n1	823571153	IOYTYUOKVWYXMB-UHFFFAOYSA-N	284.319	2.622	0	50	CFAA	
Cc1ccc(SCCCNC(=O)NCCF)cc1	584887434	TZSSMQMSBUWJNY-UHFFFAOYSA-N	270.373	2.746	0	50	CFAA	
O=C1CCc2c1cccc2C(=O)N1CCOC2(CCCC2)C1	584889101	UVUKHUDKEOOSRR-UHFFFAOYSA-N	299.370	2.601	0	50	CFAA	
CC(C)c1cc(CN(C)C[C@H]2CCN(C)C2(C)C)no1	670472813	JCHHELQLELBPSH-CYBMUJFWSA-N	279.428	2.960	0	50	CFAA	
Cc1nc(N[C@H]2C[C@@H]2c2ccccc2)c2cnn(C)c2n1	67904355	UQWSFHMXYJFYJP-OCCSQVGLSA-N	279.347	2.640	0	50	CFAA	
Cc1cc(C(=O)N2CC[C@H](OC(F)F)C2)c(C)n1C1CC1	952845340	WEBJWPJBXZKHFV-LBPRGKRZSA-N	298.333	2.894	0	50	CFAA	
Oc1cccc(CN(CC2CC2)C[C@@H](O)C2CCC2)c1	1875281711	RCZNRZRLTRUKOZ-QGZVFWFLSA-N	275.392	2.765	0	50	CFAA	
O=C(NCC1CCN(CC2CCC2)CC1)c1ccoc1	952975697	SSWOMJVOTLTOII-UHFFFAOYSA-N	276.380	2.522	0	50	CFAA	
O=C(NC[C@@H]1CCCN(CCCC(F)(F)F)C1)C1CC1	952967691	CGBVNNHNRBAJFH-NSHDSACASA-N	292.345	2.567	0	50	CFAA	
Cc1ccn(Cc2nc(-c3csc(C(C)C)n3)no2)n1	888101888	IOIIELPOIZZAKL-UHFFFAOYSA-N	289.364	2.870	0	50	CFAA	
CCc1nc([C@H](C)OC(=O)c2ccc(C)cc2F)n[nH]1	888101118	GMZWZXDIXYVBMI-VIFPVBQESA-N	277.299	2.733	0	50	CFAA	
CCc1cc(NCc2cc(C(F)F)on2)ncn1	895605970	RXKUNEFFVNNVIC-UHFFFAOYSA-N	254.240	2.577	0	50	CFAA	
CC(C)(C)OC(=O)NCc1c(F)cccc1C(=O)O	1772716677	MZMUBNPIAPAHML-UHFFFAOYSA-N	269.272	2.549	0	50	CFAA	
Cc1nc(C(=O)N2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)co1	894379576	GJHMBAVIFSMYBC-CABZTGNLSA-N	288.269	2.788	0	50	CFAA	
Cc1nc(C)c(C)c(NCc2ccc(CCO)cc2)n1	897356915	GSQUIMQAMUDWPL-UHFFFAOYSA-N	271.364	2.549	0	50	CFAA	
Cc1csc(N2CCN(C[C@H]3CCCCO3)C[C@@H]2C)n1	247972375	SWXIVJQPSWWEPU-UONOGXRCSA-N	295.452	2.531	0	50	CFAA	
O=C(O)C(F)(F)C(F)(F)Oc1ccc(F)cc1	1083805047	RLFUCWXECUNAAJ-UHFFFAOYSA-N	256.126	2.517	0	50	CFAA	
Cc1cccc(NC(=O)NCc2nnc(C3CC3)o2)c1	170074152	WXFSHDFDHHOKGT-UHFFFAOYSA-N	272.308	2.577	0	50	CFAA	
CC1(C)C[C@@H](NCc2nc(C(C)(C)C)n[nH]2)C(C)(C)O1	408395869	ODYKXBCZYAZNIL-SNVBAGLBSA-N	280.416	2.538	0	50	CFAA	
Cn1ccc(/C=C/C(=O)N2C[C@H]3CCCC[C@@H]3C2)c1	408514446	ATZFXPAGBHLACW-WLBISTCBSA-N	258.365	2.687	0	50	CFAA	
COc1ccc([C@H](O)[C@@H](C)N[C@@H](C)c2cccnc2)cc1	222113518	VKSOMXKVWZBIDT-OGHNNQOOSA-N	286.375	2.863	0	50	CFAA	
c1ccc([C@@H]2C[C@@H]2CNc2ncnc3oncc23)cc1	225504044	BQBXZGIDBDSQBR-NEPJUHHUSA-N	266.304	2.833	0	50	CFAA	
C[C@H](N[C@H]1CCCC1(C)C)C(=O)Nc1nccs1	191293444	VVAPRPSRSMZULM-UWVGGRQHSA-N	267.398	2.638	0	50	CFAA	
Fc1cccc(OCCN2CCC[C@H](c3ccn[nH]3)C2)c1	194000565	ZRWAGZXRTFPXTB-ZDUSSCGKSA-N	289.354	2.807	0	50	CFAA	
CCn1ccnc1CSc1nc(O)cc(C2CC2)n1	195085614	DRJALFVVSIURPT-UHFFFAOYSA-N	276.365	2.568	0	50	CFAA	
CCC1CCN(C(=O)c2cn3c(n2)C[C@@H](C)CC3)CC1	585129550	NJNXBLPQJYOIIE-LBPRGKRZSA-N	275.396	2.728	0	50	CFAA	
C[Si](C)(C)CCCc1nc(-c2cnccn2)no1	585133270	CVHFHBPBNYLKOQ-UHFFFAOYSA-N	262.389	2.797	0	50	CFAA	
O=C(O)c1oc2ccccc2c1CNC(=O)C1CC=CC1	738713456	NZARWGWEGRQKIH-UHFFFAOYSA-N	285.299	2.713	0	50	CFAA	
CC(=O)c1ccc(N(C)CC[C@@H]2CCCCO2)nc1	1529158582	GUBCXAMLBJAMRO-AWEZNQCLSA-N	262.353	2.680	0	50	CFAA	
C[C@H](NC[C@H]1CC(=O)N(C)C1)C1C2CC3CC(C2)CC1C3	1616039137	WXHNFALHBWLCIH-OOPLQZJXSA-N	290.451	2.515	0	50	CFAA	
Cc1noc2nc3c(c(C(=O)N4C[C@@H]5C[C@@]5(C)C4)c12)CCC3	1772817473	QQJDWTWVXRSXAN-BTDLBPIBSA-N	297.358	2.502	0	50	CFAA	
CC(C)c1ccccc1OCCN1C[C@H]2C[C@H](O)C[C@H]2C1	1775983865	DJCWEZJPVDGXAP-ZSHCYNCHSA-N	289.419	2.892	0	50	CFAA	
COc1cc(CNC[C@H]2CCCO2)cc(Cl)c1OC	5019253	APSUPCFZEGBKOH-LLVKDONJSA-N	285.771	2.626	0	50	CFAA	
O=C(O)COc1cc(Br)cc(C(F)(F)F)c1	380980107	IGRBYVYAHIEBEI-UHFFFAOYSA-N	299.042	2.931	0	50	CFAA	
O=C(N[C@@H]1CCCN(CCc2ccccc2)C1)c1ccco1	12572259	RVFSVTXQEJTPFC-MRXNPFEDSA-N	298.386	2.717	0	50	CFAA	
CCc1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	291438	LHKPBRVLFORIKT-OLZOCXBDSA-N	273.332	2.855	0	50	CFAA	
CCOc1ccccc1CN1C(=O)C(=O)c2ccccc21	2700364	WQHFFHCPFKIYBC-UHFFFAOYSA-N	281.311	2.815	0	50	CFAA	
CCO[C@@H]1C[C@@H](NC(=O)c2ccccc2N)C12CCCC2	236875841	MGSRALBJHUOYDK-HUUCEWRRSA-N	288.391	2.736	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCNC(C)(C)C3)c2c1	263247279	NGWCCFKJCNDIEC-UHFFFAOYSA-N	286.375	2.819	0	50	CFAA	
Cc1cscc1NC(=O)NCc1cnn(CCF)c1	930499356	BTVANPKTXRJQPB-UHFFFAOYSA-N	282.344	2.544	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCc1ccccc1	227220906	VIKGAMUBVNONOP-PMPSAXMXSA-N	273.376	2.947	0	50	CFAA	
Cc1cnc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)s1	6741915	ABFLIJUPYDSQAR-WFBLGPOFSA-N	294.376	2.527	0	50	CFAA	
O[C@@]1(c2ccccc2)CCN(CCOCc2ccccc2)C1	670467780	XHJYATIVWVFIMI-IBGZPJMESA-N	297.398	2.797	0	50	CFAA	
CC(C)n1nccc1-c1ccc(Cn2cc(CO)cn2)cc1	2325791880	GACOZSCUXFVGCF-UHFFFAOYSA-N	296.374	2.868	0	50	CFAA	
O=C(OCCSc1ccccn1)[C@@H]1CC2CC1C2	2325807238	KJSJQUDFWSWIPO-HTAVTVPLSA-N	263.362	2.763	0	50	CFAA	
COc1ccc(C(C)=O)cc1I	2579287	YDTWTLOLPFLZHX-UHFFFAOYSA-N	276.073	2.502	0	50	CFAA	
CCCCC(=O)NC(=S)Nc1ccc(N(C)C)cc1	2843814	VCBIZIZJNPJJGO-UHFFFAOYSA-N	279.409	2.756	0	50	CFAA	
Cc1cccc(OCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1	106237716	UQTAKYBZFMYRRX-KCQAQPDRSA-N	259.349	2.679	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@@H](C)CC2)ccc1C(N)=O	111759371	BCDXVICIQOHMDK-LLVKDONJSA-N	289.379	2.748	0	50	CFAA	
O=C(O)c1cccnc1CN1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2	102690035	QXXQTQBUINICTF-LVEBTZEWSA-N	286.375	2.790	0	50	CFAA	
OC[C@]1(CCc2ccccc2)CCCN(c2ncccn2)C1	67688510	RSWPNOQDZKTQAS-SFHVURJKSA-N	297.402	2.688	0	50	CFAA	
COc1ccc(-c2c(C)c3ccccc3[nH]c2=O)cn1	67431878	YAOZNPLZRHAVCI-UHFFFAOYSA-N	266.300	2.907	0	50	CFAA	
CC[C@H](Oc1cccc(C)c1)C(=O)NCc1cccnc1	20482640	NPTQBXVQDRUVQS-INIZCTEOSA-N	284.359	2.864	0	50	CFAA	
C[C@H](NC[C@H]1CCC=CO1)[C@H]1COc2ccccc21	249003319	HRTUBQLUPPGWLW-GZBFAFLISA-N	259.349	2.833	0	50	CFAA	
Cc1nc(C(C)C)nc(C)c1O[C@@]12CCCN(CC1)C2	67983113	ACYLMQVMRYDLAC-INIZCTEOSA-N	275.396	2.834	0	50	CFAA	
c1cncc(CNCc2ccc(OC[C@@H]3CCCO3)cc2)c1	66172007	JTYVATLNTCAODJ-SFHVURJKSA-N	298.386	2.929	0	50	CFAA	
CCc1c(C(=O)N2[C@H]3CC[C@@H]2CCNC3)csc1C	65381012	PEUMDAJNRQXUMO-NEPJUHHUSA-N	278.421	2.585	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](Nc2cc(Cl)ncn2)C1	38579823	WIVWPUMWEWLZOG-VIFPVBQESA-N	298.774	2.551	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc2c(c1)OCCN2	1535054673	BFZIQJAITITEKS-UHFFFAOYSA-N	264.325	2.516	0	50	CFAA	
Cc1ccc([C@@H](C)CCN(C)CCc2cnn(C)c2)o1	214997846	LMDAUJAYSVGLSL-ZDUSSCGKSA-N	275.396	2.990	0	50	CFAA	
CC1=NN(C(=O)c2cccs2)[C@@](O)(c2ccccc2)C1	4867578	CTWOMUGDGGQCRJ-HNNXBMFYSA-N	286.356	2.815	0	50	CFAA	
Cc1ccsc1[C@H](CO)NC[C@H](O)C1CCCCC1	355260085	AFKSHEXAYSMIPF-KBPBESRZSA-N	283.437	2.621	0	50	CFAA	
O=C([C@H]1CO1)N1CCc2ccccc2[C@@H]1c1ccccc1	148609048	AAMDXXRUDGYKSA-SJORKVTESA-N	279.339	2.560	0	50	CFAA	
COc1cc2ccccc2cc1-c1n[nH]c(O)c1CCCN	34792281	RUYFZUFLMNZUHI-UHFFFAOYSA-N	297.358	2.835	0	50	CFAA	
COC(C)(C)CCC[C@@H](C)CCNC[C@@H]1COCCO1	32593125	LAWRPDCZPOXVBA-HUUCEWRRSA-N	287.444	2.613	0	50	CFAA	
Clc1cc(NCCc2c[nH]cn2)nc2[nH]ccc12	71497922	JNVOAGGHUFVTLQ-UHFFFAOYSA-N	261.716	2.594	0	50	CFAA	
NC(=O)c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1	32511686	IKKZGDIINATRQJ-UHFFFAOYSA-N	277.327	2.697	0	50	CFAA	
CN(CCn1ccnc1)Cc1ccc([C@@H]2CCCO2)s1	215456074	ZABCCFDRORCGFE-AWEZNQCLSA-N	291.420	2.928	0	50	CFAA	
O=C(O[C@H]1CCc2ccccc2[C@@H]1O)c1ccccc1	71772102	DTWAJUHXCCVMBI-HOTGVXAUSA-N	268.312	2.892	0	50	CFAA	
CC(C)C(=O)Nc1cccnc1-c1cccc2c1CCNC2	72142106	LUHYKIRKHJEURD-UHFFFAOYSA-N	295.386	2.989	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCN2c2ccccn2)C1	370544599	VERZRXQJSLFUEO-QPSCCSFWSA-N	260.381	2.848	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)c1cc(C)n(C(C)C)c1C	237121820	VHVIBWLSMQTMPB-AWEZNQCLSA-N	277.412	2.510	0	50	CFAA	
Cc1ccccc1[C@@H]1CC(=O)Nc2c1c(O)nn2C(C)C	72119243	FSRHXMGYKSKDMG-LBPRGKRZSA-N	285.347	2.952	0	50	CFAA	
Nc1c(C(=O)c2ccc(F)cc2)cnn1-c1ccccc1	86037003	YMJBEZMLWQKNBA-UHFFFAOYSA-N	281.290	2.825	0	50	CFAA	
CCN(Cc1cnn(C)c1)C(=O)c1ccccc1SC	194976565	DJYXZVDWQCPHLU-UHFFFAOYSA-N	289.404	2.804	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CO)c1ccccc1Cl	145380576	LLDJTXCEBSCKSH-LLVKDONJSA-N	271.744	2.898	0	50	CFAA	
CCc1oc2ccccc2c1CN1CC[C@@H](CO)C1	92763779	CUWLNONUVRPIQQ-GFCCVEGCSA-N	259.349	2.809	0	50	CFAA	
Cc1ccc(NC(=O)c2cccc3c2OCO3)c(C)n1	176297141	OEHBKNYEMNGSEA-UHFFFAOYSA-N	270.288	2.679	0	50	CFAA	
Cc1cc(CN(C)Cc2cccc(C(=O)O)c2)ccn1	97729582	XCLAEIBKDILZEL-UHFFFAOYSA-N	270.332	2.720	0	50	CFAA	
CC(C)CCn1cc(-c2csc(C(N)=O)c2)cn1	96148359	PBVGQAINKCFNIH-UHFFFAOYSA-N	263.366	2.757	0	50	CFAA	
CNC(=O)c1cccc(CCOc2ccc(F)cc2)c1	91462206	PLVPNACYPAESIL-UHFFFAOYSA-N	273.307	2.807	0	50	CFAA	
Cc1cc(-c2ccccc2C(N)=O)nc(N2CCCCC2)n1	97572281	HOTVZXILBAEYDZ-UHFFFAOYSA-N	296.374	2.541	0	50	CFAA	
CC1(C)CC(Cc2nc([C@H]3CCOC3)no2)CC(C)(C)N1	96167000	LUWIIYKJSHKPEQ-LBPRGKRZSA-N	293.411	2.673	0	50	CFAA	
c1ccc(CN2CC[C@H](CCNc3ncccn3)C2)cc1	91636443	GHULXZJSYCXMJS-INIZCTEOSA-N	282.391	2.801	0	50	CFAA	
COCc1nsc(N[C@@H](CCCO)c2ccccc2)n1	176936099	WAKOJCONLZAFJH-LBPRGKRZSA-N	293.392	2.610	0	50	CFAA	
CC(C)c1noc(CN(C)[C@H](C)Cc2ccc(O)cc2)n1	178006129	JVZQELAMMDWVLM-GFCCVEGCSA-N	289.379	2.962	0	50	CFAA	
CC(C)C[C@H](NC(=O)c1cccn1C)c1cccnc1	534674470	HCRYTTVISNCALT-AWEZNQCLSA-N	271.364	2.937	0	50	CFAA	
O=C(C[C@@H]1CC1(F)F)NC1(c2ccccc2)CCOCC1	534585938	XCXTVHBTLGBUHR-CYBMUJFWSA-N	295.329	2.854	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C)Cc2ccsc2)nc(C)n1	543470440	JUIJBZDFVMVHOY-SECBINFHSA-N	275.377	2.516	0	50	CFAA	
CC(C)C1=NO[C@@H](C(=O)NCCC2=CCCCC2)C1	827791884	BHNGLUQVBSVFQV-CQSZACIVSA-N	264.369	2.794	0	50	CFAA	
Cc1ncc2n1CC[C@H](C(=O)Nc1ccc3cc[nH]c3c1)C2	1324622338	GJQLRGLFIGVLBY-ZDUSSCGKSA-N	294.358	2.874	0	50	CFAA	
CC[C@H]1C=CCN1S(=O)(=O)c1ccc(Cl)s1	952980499	PTAZHAFPBCMVNM-QMMMGPOBSA-N	277.798	2.741	0	50	CFAA	
COC[C@@H]1CCC[C@@H]1Nc1nc2c(s1)c(C)nn2C	1565505743	DEWVLVQGWBHDFO-UWVGGRQHSA-N	280.397	2.565	0	50	CFAA	
Cc1nc(C(=O)N(C)C[C@@H]2CC=CCC2)ccc1C(=O)O	402559075	RHPOGQLMPZATRG-GFCCVEGCSA-N	288.347	2.517	0	50	CFAA	
Cc1nnc(CN2CC[C@@H]3CCCC[C@H]3C2)s1	299763656	QKCQCAQEHASXNK-RYUDHWBXSA-N	251.399	2.859	0	50	CFAA	
c1cc2c(c(OCc3ncc(C4CC4)o3)c1)OCCO2	273688059	BBVUBLIMXZFVQJ-UHFFFAOYSA-N	273.288	2.902	0	50	CFAA	
Cn1nc(C(=O)O)cc1CN[C@H](c1ccccc1)C1CCC1	635305682	ICKVAYBOMOCUPT-MRXNPFEDSA-N	299.374	2.749	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1cccc(F)c1)c1[nH]nc2c1CCCC2	194949609	KMFLLNBHQJWXAJ-DZGCQCFKSA-N	299.349	2.714	0	50	CFAA	
COc1cc(NC(=O)C[C@@H]2CCCO2)ccc1Cl	194900070	SUDBBILAWDRTNP-JTQLQIEISA-N	269.728	2.856	0	50	CFAA	
C=CC(=O)NC[C@H]1CCN(c2cc(Cl)ccc2C)C1	791346710	XTEIIYQUOIBURT-GFCCVEGCSA-N	278.783	2.777	0	50	CFAA	
CNC(=O)c1cc(N2CCC[C@H]2c2ccc(C)o2)ccn1	1614998944	IRTXAALQLFYJPJ-AWEZNQCLSA-N	285.347	2.684	0	50	CFAA	
CCc1cnc(CNC(=O)C[C@H]2CCCC[C@H]2C)[nH]1	1645349362	BHZFOIJPVDMMDC-VXGBXAGGSA-N	263.385	2.805	0	50	CFAA	
CCc1nc(CNCc2cccc3nsnc23)co1	1560475392	ZLEASJNSZFYGTG-UHFFFAOYSA-N	274.349	2.532	0	50	CFAA	
C[C@H](CN=c1nc(O)c(Cl)c[nH]1)c1ccc(F)cc1	1857531500	HPAMPTQFFDBKAA-MRVPVSSYSA-N	281.718	2.612	0	50	CFAA	
COC(=O)c1ccc(-c2nc3cnccc3o2)cc1	114957481	TXTLHTXOYPDPDL-UHFFFAOYSA-N	254.245	2.676	0	50	CFAA	in-vitro
O[C@@H]1CN(CC2CCC2)C[C@H]1Cc1ccc2ccccc2n1	1704344904	QDFXNEBONLBJHP-VQIMIIECSA-N	296.414	2.870	0	50	CFAA	
Cc1ncc(Cl)c(N(C)CCC[C@H]2CCCO2)n1	1704325466	MEEFEOATPVGMOG-NSHDSACASA-N	269.776	2.834	0	50	CFAA	
Cc1ncc(Cl)c(N2CCc3[nH]nc(C4CC4)c3C2)n1	1704326601	IXINESRXXJPUHA-UHFFFAOYSA-N	289.770	2.602	0	50	CFAA	
COC(=O)c1ccc(I)c(Cl)c1	31829471	RSEIQPMWJLDXJZ-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	in-vitro
CC(C)Oc1cccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1	12382793	LAFHIYNMPBCPLY-WFASDCNBSA-N	277.364	2.771	0	50	CFAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)NC[C@@H]1CCCO1	12384087	WISFRIDYTVFVSD-NGZCFLSTSA-N	292.206	2.873	0	50	CFAA	
CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1	12414094	ROQARKZTIUMFNO-UHFFFAOYSA-N	298.367	2.862	0	50	CFAA	
C[C@@H]1CN(C(=O)c2c(F)cccc2Cl)C[C@@H](C)O1	13329262	XOSDVDDJKARRCY-RKDXNWHRSA-N	271.719	2.729	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)NCC2	19228464	ZTQXEYAKPXBTSL-QGZVFWFLSA-N	285.343	2.645	0	50	CFAA	biogenic
CO[C@]12CCC[C@@]1(NC(=O)c1cc(F)ccc1C)CCO2	906200124	FNRGNMCMHKXFBU-CVEARBPZSA-N	293.338	2.550	0	50	CFAA	
C[C@H](N)c1ccc(NC(=O)c2cc(C3CC3)nn2C)cc1	911846330	NFTNUWCEVJWAMU-JTQLQIEISA-N	284.363	2.570	0	50	CFAA	
O=C(c1c(F)cccc1F)N1CCOC[C@H]1CC1CC1	906448681	NCEYIHKUXGFMGA-LLVKDONJSA-N	281.302	2.606	0	50	CFAA	
CS[C@H]1CCC[C@H]1NC(=O)CC[C@@H](C)SC	1875256254	TUSDFNIPNYKRKN-MXWKQRLJSA-N	261.456	2.918	0	50	CFAA	
O=C(CN1CCC[C@H](c2c[nH]c3ccccc23)C1)NC1CC1	1875292887	VTORPSMTBHQMQW-ZDUSSCGKSA-N	297.402	2.626	0	50	CFAA	
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccnc12	1875339151	BFEDOAHNYPOXFW-UHFFFAOYSA-N	286.722	2.793	0	50	CFAA	
Cc1noc(C)c1NC(=O)c1cc(C(=O)O)sc1C	1775997040	RVDCUUVZPCPDGJ-UHFFFAOYSA-N	280.305	2.612	0	50	CFAA	
Cc1ncsc1CCN(C)C1CSCCSC1	952987460	HYKSIAOJOUKTLO-UHFFFAOYSA-N	288.507	2.774	0	50	CFAA	
CO[C@H](C)c1ccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)cc1	2100482770	YCNSZGRABFKLIB-SECBINFHSA-N	284.319	2.852	0	50	CFAA	
FC(F)(F)Cn1ccc(Cc2nc(-c3ccoc3)no2)n1	904050136	GBCIZPUXYPTFPN-UHFFFAOYSA-N	298.224	2.679	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)c2cccs2)c1	29660	LIDSZOZNZQHXRE-UHFFFAOYSA-N	260.318	2.959	0	50	CFAA	
CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C2	121094	BXGNOZXGIOGFOW-NXEZZACHSA-N	252.310	2.689	0	50	CFAA	biogenic
O=C(CCN1CCCC1)Nc1ccc2c(c1)CCC2	176266	HVZBZEUZTBLLMM-UHFFFAOYSA-N	258.365	2.600	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1)[C@H](O)c1ccccc1	284203	SWKXFNVKDLDJBD-DOMZBBRYSA-N	255.317	2.539	0	50	CFAA	biogenic
COc1ccc(OC(=O)c2ccc3snnc3c2)cc1	312356	GQYCLENENXRSSH-UHFFFAOYSA-N	286.312	2.919	0	50	CFAA	
Cc1ccccc1NC(=O)COc1ccccc1C=O	336072	XUMPPPBHDOMGSD-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
Cn1c(S)nnc1-c1cccc(Br)c1	3399134	BOPAGWTWVHPEEC-UHFFFAOYSA-N	270.155	2.533	0	50	CFAA	
CCCNC(=O)c1c(N)sc2c1CCCCC2	3684519	PDCRBCKAHSMURE-UHFFFAOYSA-N	252.383	2.739	0	50	CFAA	
CCC1=NN(C(=O)c2cccs2)[C@](O)(C(F)(F)F)C1	4487733	KMIYQUNIILCXJW-SNVBAGLBSA-N	292.282	2.611	0	50	CFAA	
c1ccc(OCOC[C@@H]2COc3ccccc3O2)cc1	4529745	OYTFDZUSFYTLDA-CQSZACIVSA-N	272.300	2.880	0	50	CFAA	
C[C@@H](Oc1cccc(Cl)c1)c1nnc(S)n1C	6525423	DCOBIQZXJGKIRZ-SSDOTTSWSA-N	269.757	2.897	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2cccc(C)c2)cc1	6923513	LYIGINXXEGRMRP-UHFFFAOYSA-N	275.373	2.782	0	50	CFAA	
Cc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1	248058243	ZIIMIOLSXQOAFX-UHFFFAOYSA-N	271.320	2.671	0	50	CFAA	
CCc1nc(N2CCC[C@@H]2C(=O)O)c2cc(C)sc2n1	57362955	HPEFWOLWGZOODX-SNVBAGLBSA-N	291.376	2.616	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2C2CCC2)cc1	237976305	VAFRVLNFCIOZNY-CQSZACIVSA-N	273.332	2.790	0	50	CFAA	
C[C@@H](CNC(=O)c1sccc1Cl)Oc1cccnc1	67789913	PYICHYIVDDROTN-VIFPVBQESA-N	296.779	2.994	0	50	CFAA	
Cc1noc(C)c1CN1CCc2nc(C(C)C)ncc2C1	140023264	LROONIUTSGRWFB-UHFFFAOYSA-N	286.379	2.763	0	50	CFAA	
Nc1c(Br)cc(Br)cc1C=O	57067	RCPAZWISSAVDEA-UHFFFAOYSA-N	278.931	2.606	0	50	CFAA	biogenic,in-vitro
Cc1nnc(CN2CCC[C@H]2c2ccccn2)s1	72151564	XHPKGFLAIAUYHH-LBPRGKRZSA-N	260.366	2.579	0	50	CFAA	
Cc1noc(C)c1CCCN[C@@H]1[C@H]2CCO[C@H]2C12CCC2	253416039	OQEPJQZUIAJTNH-BZUAXINKSA-N	290.407	2.771	0	50	CFAA	
C[C@@H](NC(=O)c1cc(O)c2ccccc2n1)c1cccnc1	253630209	SAOKYFDUKNRGAO-LLVKDONJSA-N	293.326	2.826	0	50	CFAA	
CC(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21	32600496	GYVBHHQFUMKTTP-UHFFFAOYSA-N	279.343	2.560	0	50	CFAA	
CCc1ncc(NC(=O)c2cc(C)c(F)cc2F)cn1	155470874	VTJFKRHVTSWXNO-UHFFFAOYSA-N	277.274	2.878	0	50	CFAA	
CN(Cc1cn2c(n1)CCCC2)Cc1cccc2c1NCC2	261995613	SVHZSELUVLYFMC-UHFFFAOYSA-N	296.418	2.819	0	50	CFAA	
O=C(NCCc1cccc2ccccc12)N1CCCOCC1	334180722	DEGIKWSEUHBCBF-UHFFFAOYSA-N	298.386	2.814	0	50	CFAA	
O=c1c2ccccc2n2cnnc2n1-c1ccc(Cl)cc1	71771751	ZIOJSPNOAYIVTI-UHFFFAOYSA-N	296.717	2.687	0	50	CFAA	
CCC[C@H](CC(=O)O)NC(=O)c1sccc1Cl	135740682	WCGHQLRWIXIXML-SSDOTTSWSA-N	275.757	2.775	0	50	CFAA	
CCOC(=O)CC[C@@H]1CC[C@@H]1CCC(=O)OCC	43761717	GYXFXPLAHBILPM-TXEJJXNPSA-N	256.342	2.699	0	50	CFAA	
CCN(CCN1CCCC1)Cc1ccnc(C(C)C)n1	223419212	XRLSTLSQXHMOGK-UHFFFAOYSA-N	276.428	2.518	0	50	CFAA	
CCc1c(C)nn(CCNC(=O)CCC(F)(F)F)c1C	223616096	FRYUIKXQFLRMMF-UHFFFAOYSA-N	291.317	2.521	0	50	CFAA	
C[C@@H]1CCCN(CCCNC(=O)Nc2ccccc2)C1	43131011	LEVYGCOGUDBMAU-CQSZACIVSA-N	275.396	2.930	0	50	CFAA	
COc1ccc(NC(=O)c2csc(NC3CC3)n2)cc1	41105528	DTKCDAGDLPVRKX-UHFFFAOYSA-N	289.360	2.978	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1cc(CO)ncc1F	426431893	MRCNQFDRQQSTIV-UHFFFAOYSA-N	277.295	2.706	0	50	CFAA	
CC(C)C[C@@H](NC(=O)Cc1ccccn1)c1cccnc1	220367765	CWQCBXRIFSVFRD-MRXNPFEDSA-N	283.375	2.923	0	50	CFAA	
C[C@@H](c1ccc(-c2ccc(N(C)C)nn2)cc1)N(C)C	97657283	BGIXHGMKJAGIHA-LBPRGKRZSA-N	270.380	2.832	0	50	CFAA	
CC(C)n1nc(-c2ccncc2)nc1-c1ccncc1	91621095	RAIMVIUYHVVTEC-UHFFFAOYSA-N	265.320	2.983	0	50	CFAA	
O=C(NCc1nc2cc(F)ccc2[nH]1)[C@H]1CC=CCC1	98016036	RAAFYVFALKKRLQ-JTQLQIEISA-N	273.311	2.675	0	50	CFAA	
CC(=O)c1ccc(-c2nc([C@@H]3CCOC3)no2)s1	96162506	ODEXIWZYSWFROR-MRVPVSSYSA-N	264.306	2.505	0	50	CFAA	
O=C1N[C@H]2CCC[C@@H]1CN(Cc1c(F)cccc1Cl)C2	97594790	QOJWHVGPJCWYET-MNOVXSKESA-N	296.773	2.580	0	50	CFAA	
Cc1cc(N(C)C[C@@H]2CCOC2)nc(-c2ccccc2O)n1	91604340	ZWLZJDISPBGDEK-ZDUSSCGKSA-N	299.374	2.630	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	238900261	IHOHHDSPHUKABS-IGQOVBAYSA-N	267.328	2.615	0	50	CFAA	
C[C@H](Cn1cnc(-c2ccccc2)c1-c1ncc[nH]1)C(=O)O	91382171	AVJKHPJWSLKYTP-LLVKDONJSA-N	296.330	2.661	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(CC2CCOCC2)C1	91934483	KCZAVUNIKCHBGW-QGZVFWFLSA-N	281.440	2.844	0	50	CFAA	
Cc1nc(CN(C)Cc2ncc(C)c(O)c2C)cs1	253537183	AHKOQKTUTWWCOL-UHFFFAOYSA-N	277.393	2.801	0	50	CFAA	
COc1ccc(CC[C@H](C)NC2(C(=O)O)CCC2)cc1	534663387	UUMFVZZFVZMCKN-LBPRGKRZSA-N	277.364	2.613	0	50	CFAA	
OCc1cc(F)c(Br)cc1Br	263624613	RXYPCMJCRFWJMN-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
CCn1ccc2cc(C(=O)NCC[C@H]3CCOC3)ccc21	534647322	BFKCKXQAAVLIRX-ZDUSSCGKSA-N	286.375	2.818	0	50	CFAA	
C[C@H](c1cccc(-c2cn(C)nc2C(=O)O)c1)N1CCCC1	534663377	GSVIHLSLBVUFRV-GFCCVEGCSA-N	299.374	2.942	0	50	CFAA	
COC(C)(C)C[C@H](C)N1CC(Oc2ccccc2)C1	824250081	HZFREKUGSAPGIN-ZDUSSCGKSA-N	263.381	2.953	0	50	CFAA	
CCCOc1cccc(C(=O)N(C)[C@@H](CO)CC(C)C)c1	170598871	FTFQLFYMNINDBQ-OAHLLOKOSA-N	293.407	2.954	0	50	CFAA	
Cc1cccc(O)c1NC(=O)CCc1cncc(F)c1	170592976	ZVYUMVFWASEDMV-UHFFFAOYSA-N	274.295	2.806	0	50	CFAA	
C/C=C(\CC)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1	188392508	UEERNWYYOYAKHY-FIJZOYEMSA-N	295.404	2.624	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)c1c[nH]nc1-c1ccc(Cl)s1	189063223	HVSMJZRWDHEOAT-HTRCEHHLSA-N	281.768	2.930	0	50	CFAA	
COc1cnccc1[C@H](C)NC(=O)NCC1(C2CC2)CC1	190030476	MUJCWSKLWIVQRC-NSHDSACASA-N	289.379	2.641	0	50	CFAA	
C[C@@H]1c2cccn2CCN1CC1CCC2(CC1)OCCO2	190175001	AEHYPEWACMVHSG-CQSZACIVSA-N	290.407	2.798	0	50	CFAA	
CC(=O)N1[C@H](CNC(=O)OC(C)(C)C)CC[C@H](C)[C@H]1C	585126345	WYDOGYQBWQZHHR-LOWVWBTDSA-N	284.400	2.547	0	50	CFAA	
COc1ccc(C[C@H](C)NCCN2CCCCC2)cc1	96876700	GAAJICBIRXYVSG-HNNXBMFYSA-N	276.424	2.702	0	50	CFAA	
CCN(C(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	201513	KZKLROGMZCYKOP-KBPBESRZSA-N	275.348	2.931	0	50	CFAA	
CCc1cccc(OCCCN(C)Cc2cnn(C)c2)c1	1506423331	HNHJPKQPQFUYNL-UHFFFAOYSA-N	287.407	2.883	0	50	CFAA	
CCCn1ncnc1-c1cc2ccccc2nc1OC	1875243852	ATRDGPSLWQVRCK-UHFFFAOYSA-N	268.320	2.912	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1	2504645	QSUXZIPXYDQFCX-JTQLQIEISA-N	257.330	2.545	0	50	CFAA	biogenic,in-vitro
C[C@@H]1CCCN(C(=O)c2ccc(Br)o2)C1	4113270	CTXBNJTVBQEXNL-MRVPVSSYSA-N	272.142	2.914	0	50	CFAA	
O=C(/C=C/c1ccccc1Cl)NC1=NCCS1	475393	ZWVDAXDRKCENBY-AATRIKPKSA-N	266.753	2.572	0	50	CFAA	
CCO[C@H]1COC[C@@H]1n1ccnc1-c1ccc(F)cc1C	1857680465	JCHCAGIZBKRTKL-GJZGRUSLSA-N	290.338	2.974	0	50	CFAA	
O[C@H](CN1CCC[C@H]1CC1CCCCC1)Cn1cccn1	239667434	BPZXEFRJVIZNSD-DLBZAZTESA-N	291.439	2.679	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1	16947566	LIKHRLCRYVOFEK-UHFFFAOYSA-N	256.257	2.838	0	50	CFAA	in-vitro
C[C@](CO)(CNC(=O)CCC1CCC1)Cc1ccccc1	252500767	TVDTXMSJOVAYRA-GOSISDBHSA-N	289.419	2.924	0	50	CFAA	
CC(C)[C@@H]1c2ccccc2CCN1C(=O)c1cnc[nH]1	675677794	IGOKWJROHKQPSY-OAHLLOKOSA-N	269.348	2.805	0	50	CFAA	
Cc1ccc([C@H](NCC2(O)CCC2)c2ccccn2)cc1	572818410	DFHMXVBDGUXNRV-KRWDZBQOSA-N	282.387	2.984	0	50	CFAA	
O=C1CCCc2c(cccc2OCc2ccns2)N1	902743107	CQYWVBWSFZTSGR-UHFFFAOYSA-N	274.345	2.997	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@]2(C)CCCCN2C)cc1	1857613279	ANDBEVMOXPBYFO-INIZCTEOSA-N	275.396	2.566	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)C12CCC2	1857780575	SUFWZDLWRLASCR-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
C[C@H]1COC[C@H](C)C1NCCCNc1ccccc1	863984689	YWIIPGKRHGVCRC-KBPBESRZSA-N	262.397	2.749	0	50	CFAA	
Cc1cc(-n2c(C)cn(Cc3ccccc3C)c2=O)no1	952961800	HLVGRDUFYXDZKB-UHFFFAOYSA-N	283.331	2.601	0	50	CFAA	
C[C@H](C[C@H]1CCCCN1C)N[C@H](C)c1ncc(Cl)n1C	1875275050	SJZCDCXHTYXAOD-JHJVBQTASA-N	298.862	2.987	0	50	CFAA	
c1cc(N2CCCC2)ncc1CN1C[C@H]2CC[C@H]2C1	1875272132	KYGKOGKELPHXGC-GASCZTMLSA-N	257.381	2.524	0	50	CFAA	
Cc1nc(C(=O)NC2(CC(=O)O)CCCCC2)c(C)s1	426552084	XBFXCAOMEGDKFZ-UHFFFAOYSA-N	296.392	2.667	0	50	CFAA	
COc1cccc(OC)c1CNC1CSCCSC1	952975647	SQROYKNTMJTSKR-UHFFFAOYSA-N	299.461	2.642	0	50	CFAA	
CC1(C)CC[C@@H](N2CCN(c3ccncc3)CC2)C1	1258603409	YYYJVQRJNHPKEK-OAHLLOKOSA-N	259.397	2.782	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccccc2OC)cc1	29535	VPISOCROYGPQTA-UHFFFAOYSA-N	271.316	2.885	0	50	CFAA	biogenic
Cc1cc(C)cc(OCC(=O)Nc2nccs2)c1	40980	TXTKDDRPDOSRSM-UHFFFAOYSA-N	262.334	2.777	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCCc2ccccc21	43832	HZTXZXRKICEPTA-KBPBESRZSA-N	287.359	2.857	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1F	250064	GHDKJMSIYVPAKH-VXGBXAGGSA-N	265.328	2.994	0	50	CFAA	
CC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl	289016	IOYLHQZBZGMKDG-UHFFFAOYSA-N	281.160	2.746	0	50	CFAA	
CO[C@H]1CCCC[C@H]1NCCc1ccc(F)cc1	292705	QEYYWHAWYAVLKO-CABCVRRESA-N	251.345	2.915	0	50	CFAA	
Cc1cc(C)c(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)c(C)c1	300284	QIGHHOJESKLGBQ-AWEZNQCLSA-N	288.391	2.807	0	50	CFAA	
Cc1ccc(C)c(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	397294	BGTXTRBJNFXNEH-STQMWFEESA-N	262.353	2.945	0	50	CFAA	
C/C(=C/c1ccccc1)C(=O)Nc1ccccc1C(N)=O	464359	AYRJGXZSNMNQAI-QXMHVHEDSA-N	280.327	2.828	0	50	CFAA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc2c(c1)OCO2	468354	NFZLOAQFDKFCQT-UHFFFAOYSA-N	299.370	2.970	0	50	CFAA	
CC(=O)NCCCc1nc2ccccc2n1CC(C)C	2601788	UJSPANRMESSANI-UHFFFAOYSA-N	273.380	2.761	0	50	CFAA	
O=C(CCCOc1ccccc1)N=c1cc(C2CCC2)[nH][nH]1	2356165311	BYIBPQIDARNDHQ-UHFFFAOYSA-N	299.374	2.897	0	50	CFAA	
O=c1oc2ccccc2c2c1nnn2-c1ccccc1	4802160	FTYPJGALJIEXRU-UHFFFAOYSA-N	263.256	2.527	0	50	CFAA	
CCc1ccccc1Nc1nc2ccccc2n2nnnc12	4885760	ICXRRQCNHMJDPO-UHFFFAOYSA-N	290.330	2.979	0	50	CFAA	
CCCc1ccc(OCCCN(C)C)c(OC)c1	6701141	VUULHBKYMDCXKQ-UHFFFAOYSA-N	251.370	2.978	0	50	CFAA	
CC1=Nn2c(CSc3ccccc3)nnc2SC1	8400906	VPNUAOXQMUUPKF-UHFFFAOYSA-N	276.390	2.900	0	50	CFAA	
OCCc1nc2ccccc2n1CCc1ccccc1	8786087	DOQVNZRFYZAFDO-UHFFFAOYSA-N	266.344	2.814	0	50	CFAA	
COCCCCOC(=O)CCc1ncc(C(C)(C)C)o1	225387724	IZCPQFSHRZOIGQ-UHFFFAOYSA-N	283.368	2.875	0	50	CFAA	
O=C(NCc1cc2ccccc2o1)OC1CCOCC1	225834268	FAQCCSUAYMYJMY-UHFFFAOYSA-N	275.304	2.838	0	50	CFAA	
O=C(NCCN1CCCCC1)c1nc2ccccc2s1	22473356	GEXFPGQQFQVJDW-UHFFFAOYSA-N	289.404	2.512	0	50	CFAA	
O=C(Nc1nncs1)N1CCc2c([nH]c3ccccc23)C1	67935299	INHCCVYKXBNMBR-UHFFFAOYSA-N	299.359	2.610	0	50	CFAA	
Cc1cc(Cl)c(C(=O)O)nc1Br	238495965	SJOGXZMTCHBPNE-UHFFFAOYSA-N	250.479	2.504	0	50	CFAA	
COCC(=O)N1CCC[C@@H](CCc2ccccc2)C1	65395787	XCMPGYQOZZLWBS-HNNXBMFYSA-N	261.365	2.504	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H](C)CCc2ccccc2F)C[C@@H](C)N1	246744686	HGFLBVOITBBYKM-MGPQQGTHSA-N	292.398	2.603	0	50	CFAA	
CCO[C@@H](CC)c1n[nH]c(=O)n1-c1cccc(Cl)c1	65373141	SOMUZNMQHDPSOL-NSHDSACASA-N	281.743	2.702	0	50	CFAA	
CCc1nocc1CN1CCO[C@H](c2cccs2)C1	350766791	CPVKTBZGGIFYOV-ZDUSSCGKSA-N	278.377	2.872	0	50	CFAA	
Cc1nc([C@H](C)Nc2ncnc3[nH]cnc23)c(C)s1	32516084	QSNYOUBEXNPHGX-LURJTMIESA-N	274.353	2.599	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)cc(C)n1	216162312	TZZLGFXOCXARJI-SDSIWUNFSA-N	270.376	2.817	0	50	CFAA	
CCCn1cc(CN(C)C[C@H]2CCCCN2C)c(C)n1	216412333	IWZARZZHMDJRIH-MRXNPFEDSA-N	278.444	2.518	0	50	CFAA	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnn1	4721913	AKTQKONBPURHTF-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
Cc1cc2c(cc1CN1CCC(F)(F)CC1)OCCO2	215389198	RWTXKMUVBPQPQP-UHFFFAOYSA-N	283.318	2.997	0	50	CFAA	
c1ccc(C[C@@H]2CCN(Cc3cncnc3)C2)cc1	155084046	SGHZEFVDPRSDBX-HNNXBMFYSA-N	253.349	2.541	0	50	CFAA	
OCCC1(N=c2nc(C3CCCC3)[nH]s2)CCCC1	333815327	GMYCXDHHSSQKDD-UHFFFAOYSA-N	281.425	2.725	0	50	CFAA	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)[C@H]1CC=CCC1	237655706	XKPXPCYKRSMGJF-ZFWWWQNUSA-N	287.359	2.983	0	50	CFAA	
CC(C)(O)CCc1ccc(C(=O)NC2CCC2)cc1	72423978	WQWZBEMYMGJJAG-UHFFFAOYSA-N	261.365	2.672	0	50	CFAA	
CCC[C@]1(CO)CCN(Cc2nc3ccc(F)cc3o2)C1	377491918	ONGTVGVTDOLLNQ-INIZCTEOSA-N	292.354	2.951	0	50	CFAA	
Cc1cnc(CN2CC3(CCOCC3)[C@H]2C2CC2)s1	336217768	OGRBZXWAQMZSSV-CQSZACIVSA-N	278.421	2.843	0	50	CFAA	
O=C(N[C@H]1CCO[C@H](C2CC2)C1)N1CC2(CCCCC2)C1	336397103	SQYKJQUTYKZHTR-GJZGRUSLSA-N	292.423	2.920	0	50	CFAA	
CO[C@H](C(=O)Nc1cnc(C)s1)c1ccccc1	337270350	AEUPALMQWYOLCE-LBPRGKRZSA-N	262.334	2.778	0	50	CFAA	
Cc1nc(-c2ccncc2)nc(N2CCCO[C@@H](C)C2)c1C	172068725	FFZWKLMXAWPOJU-LBPRGKRZSA-N	298.390	2.771	0	50	CFAA	
O=C(Cc1ccsc1)N1CCCN(C2CCCC2)CC1	172421199	MDEHNGNHYJSQDT-UHFFFAOYSA-N	292.448	2.768	0	50	CFAA	
Clc1cccc(CN=c2cc([C@@H]3CCOC3)nc[nH]2)c1	426379699	KMAQUVFGHSRLAL-GFCCVEGCSA-N	289.766	2.668	0	50	CFAA	
COc1ccccc1C1CCN(c2cc(C)nc(N)n2)CC1	91646150	FJFZEUVVSYCHGM-UHFFFAOYSA-N	298.390	2.760	0	50	CFAA	
OCc1ccnc(-c2ccc(-c3ccn[nH]3)cc2)c1	97346865	RDAGOXXOQLCXTF-UHFFFAOYSA-N	251.289	2.631	0	50	CFAA	
O=C(NCCCc1ccccc1F)c1cnc(C2CC2)nc1	97729761	QKWVMTYSVFWOLI-UHFFFAOYSA-N	299.349	2.856	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N1CC[C@@H](N)C[C@H]1C	237378863	RVELEAURWSOQLH-SBZOKTBKSA-N	276.355	2.567	0	50	CFAA	
Cc1nc(-c2c[nH]c(C)cc2=O)n(Cc2ccccc2C)n1	96164717	JWGXWCRLTVSTPE-UHFFFAOYSA-N	294.358	2.607	0	50	CFAA	
CCn1cncc1CN(C)[C@H](C)Cc1ccccc1OC	244734661	NJQBJCKHGOCCRQ-CQSZACIVSA-N	287.407	2.975	0	50	CFAA	
C[C@@H]1COC[C@@H](C)N1C(=O)[C@H]1CSc2ccccc21	245281284	AMCHVVPDIRUYEU-WZRBSPASSA-N	277.389	2.512	0	50	CFAA	
O=C(Nc1nccs1)c1cnc(-c2cccnc2)s1	534142518	TYGKWVCBLPKUEM-UHFFFAOYSA-N	288.357	2.914	0	50	CFAA	
O=C(NCCF)NCCCc1ccc(Cl)cc1	281338273	CXHPBZMSEIEOQB-UHFFFAOYSA-N	258.724	2.541	0	50	CFAA	
CC(C)Cc1nc(CCO)n(-c2ccc(Cl)cc2)n1	828773634	UICSKCMUHGPHSH-UHFFFAOYSA-N	279.771	2.654	0	50	CFAA	
Cc1cnc(CN(C)Cc2ccc(-c3cc[nH]n3)s2)[nH]1	823701086	LPFOOUAPPSBJKK-UHFFFAOYSA-N	287.392	2.802	0	50	CFAA	
Cc1sc(C(=O)O)cc1NC(=O)CC1CCOCC1	585134506	XAQCRELPDOZYRN-UHFFFAOYSA-N	283.349	2.510	0	50	CFAA	
CO[C@H]1CN(CCC2=C(C)CCCC2(C)C)C[C@@H]1O	670459159	UNHBIJOWVCNVEB-GJZGRUSLSA-N	267.413	2.595	0	50	CFAA	
CC(C)N1CCC(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)CC1	952988256	QPOJEQLGLUAJKC-BPUTZDHNSA-N	278.440	2.802	0	50	CFAA	
Cc1cc(N[C@H]2CCN(c3ncccc3F)C2)ccn1	302579464	SBXMULZCCXCVHI-ZDUSSCGKSA-N	272.327	2.615	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccc(F)cc1F)c1ccc[nH]1	584906886	FEKCTMQZPJGMRZ-GXFFZTMASA-N	262.259	2.579	0	50	CFAA	
Cn1ncc2c1CN(Cc1ccccc1Br)C2	585135946	JWKLTZKNQJCWGH-UHFFFAOYSA-N	292.180	2.698	0	50	CFAA	
CC(C)(C)n1cc(CNc2cc(Cl)ccn2)nn1	585139154	VNVHZYCRFYMOLO-UHFFFAOYSA-N	265.748	2.694	0	50	CFAA	
O=C(OCc1ccc2c(c1)OCO2)c1ccc(F)cc1	213396	CPQOLPCJJCFBSZ-UHFFFAOYSA-N	274.247	2.911	0	50	CFAA	
O=C(O)C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1	219769824	HLLFKLNDWWXOFI-JTQLQIEISA-N	299.729	2.949	0	50	CFAA	
Cc1ccccc1[C@H](CNc1nccnc1N(C)C)N(C)C	1529169285	TUKCLNBOUCCOHN-HNNXBMFYSA-N	299.422	2.566	0	50	CFAA	
Cc1ncc2c(n1)[C@@]1(CCCN(c3ncccc3F)C1)CC2	1704356118	VXAOTHXZTRPPOI-KRWDZBQOSA-N	298.365	2.804	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)N(CC(=O)O)C(C)C	219537950	ZUGSWZZTZXZQLK-UHFFFAOYSA-N	269.728	2.584	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CN1CCCC1	6701243	OODLAXLYWFKADU-UHFFFAOYSA-N	252.745	2.683	0	50	CFAA	
CC(=O)c1cnc(NCCCc2nc(C)cs2)nc1C	1772703984	JLCTVWLMYSUASC-UHFFFAOYSA-N	290.392	2.797	0	50	CFAA	
c1ccc(CC[C@]23CNC[C@H]2CN(Cc2ccoc2)C3)cc1	1772703535	MFRFFPUSGAUVHF-RBUKOAKNSA-N	296.414	2.934	0	50	CFAA	
CCCCNCCOCCOc1ccc(C)cc1	5042669	SEACLEIJBVTXIL-UHFFFAOYSA-N	251.370	2.780	0	50	CFAA	
COc1ccc(CC[C@H](C)NCCCN(C)C)cc1	12383434	HIRPXTQYHKMJFL-AWEZNQCLSA-N	264.413	2.558	0	50	CFAA	
CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21	12430761	XSIATRPPAIBGLU-AWEZNQCLSA-N	267.332	2.657	0	50	CFAA	
N=C1NC(=O)/C(=C/c2cccc3ccccc23)S1	16905076	CLQXSLXQHDUUAF-WQLSENKSSA-N	254.314	2.978	0	50	CFAA	
CCCC[C@@H]1CN(c2nccc(OC)n2)C[C@H](C2CC2)O1	1857722885	RQMXKJUXKLLBNY-ZIAGYGMSSA-N	291.395	2.659	0	50	CFAA	
CC(C)(O)c1cncc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c1	1875245065	IQAIYZWOUJNWQI-HNNXBMFYSA-N	296.370	2.580	0	50	CFAA	
CN(C)[C@@H]1CCCCN(c2cnc3ccccc3n2)C1	211926492	USASXJCWUFMGJC-CYBMUJFWSA-N	270.380	2.550	0	50	CFAA	
COc1cc(C(N)=O)ccc1OCc1cccc(F)c1	6701453	TWUGEMDJTYBDBV-UHFFFAOYSA-N	275.279	2.512	0	50	CFAA	
C[C@H]1CC(NC(=O)c2cccc3cccnc23)C[C@H](C)O1	334260925	XAKUUBOPWXDERE-RYUDHWBXSA-N	284.359	2.921	0	50	CFAA	
CC(C)Cn1ncc(NC(=O)[C@H](O)C2CCC2)c1C(C)C	450514377	ZNLSJRKNJVQPMO-OAHLLOKOSA-N	293.411	2.762	0	50	CFAA	
Cc1ccc2[nH]c3c(c2c1)CN(c1ccnc(CO)c1)CC3	858342176	QRBXEBMJUXPULX-UHFFFAOYSA-N	293.370	2.926	0	50	CFAA	
O=C(Cn1cccn1)Nc1ccc(-c2cccc(O)c2)cc1	1142157733	PBXNTXVVHXTPDG-UHFFFAOYSA-N	293.326	2.894	0	50	CFAA	
C=CC(=O)N1CCCN(c2cccc(Cl)c2C)CC1	863971185	IDXLLHKFXPRIAL-UHFFFAOYSA-N	278.783	2.873	0	50	CFAA	
CCc1noc([C@]2(C)CC(c3ccccc3)=NO2)n1	874435509	VTHTYDOSWYFKCO-AWEZNQCLSA-N	257.293	2.672	0	50	CFAA	
Cc1noc2ncc(CNCC3(Br)CC3)cc12	952878166	ZJIRLMASNMHCQD-UHFFFAOYSA-N	296.168	2.548	0	50	CFAA	
C=CC(=O)N[C@H]1CCCC[C@@H]1Oc1cccc(C)c1	1875366409	HJVYJPGIICTQIS-GJZGRUSLSA-N	259.349	2.987	0	50	CFAA	
C[C@@H](NCCC1CCN(C)CC1)c1cccc2c1OCO2	888098288	FPAVLANJIOMSLN-CYBMUJFWSA-N	290.407	2.798	0	50	CFAA	
CCN(CCN(C)C)Cc1ccc(Br)cc1	19635096	RIWAMSYOAKVSKL-UHFFFAOYSA-N	285.229	2.833	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CCC[C@]3(CCNC3)C2)c1	257645137	BWYLGQMJTISPND-QGZVFWFLSA-N	272.392	2.519	0	50	CFAA	
CC(C)(CN[C@@H]1CCCC12CCCCC2)C(N)=O	313009923	JXOXNFDSVKBARR-GFCCVEGCSA-N	252.402	2.591	0	50	CFAA	
C[C@@H]1CCc2ncc(C(=O)N(C)CC3CCCC3)n2C1	2325798439	GWYYFMXIGRIWME-GFCCVEGCSA-N	275.396	2.728	0	50	CFAA	
Cc1ccc2c(c1)c1c3n2CCN(C=O)[C@@H]3CCC1	203865	XLZFJASMSZGRQU-OAHLLOKOSA-N	254.333	2.799	0	50	CFAA	
COc1ccc(CN2CCSCC2)c(OC)c1C	207286	DSWMCAPJPSPBDR-UHFFFAOYSA-N	267.394	2.561	0	50	CFAA	
CCOC(=O)C1CCN(Cc2cccs2)CC1	239299	UBCSCAXMOIOQCO-UHFFFAOYSA-N	253.367	2.523	0	50	CFAA	
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)cc1	306643	LCZCJPYUWSHZNK-UHFFFAOYSA-N	291.229	2.948	0	50	CFAA	
C[C@H](CN1CCCCC1)OC(=O)c1ccccc1F	375614	NMMKMJYWBKFVKJ-GFCCVEGCSA-N	265.328	2.857	0	50	CFAA	
S=c1nc2n(n1CN1CCCCC1)CCCCC2	390678	WLAXTACKSFQLSL-UHFFFAOYSA-N	266.414	2.584	0	50	CFAA	
O=C(c1ccc2c[nH]nc2n1)N1CCCc2ccccc2C1	2356146993	CTCLYRGKDGUGHG-UHFFFAOYSA-N	292.342	2.547	0	50	CFAA	
COc1cccc([C@@H](C)NC(=O)c2c(Cl)cnn2C)c1	6726878	PKAMQHKQKIKPSR-SECBINFHSA-N	293.754	2.573	0	50	CFAA	
Clc1cc(Br)ccc1N1CCNCC1	8418018	OTSXMQBXKSBTJR-UHFFFAOYSA-N	275.577	2.512	0	50	CFAA	
COc1ccccc1CC(=O)Nc1cc(C(=O)O)ccc1C	8907338	AASPXRJLMKIWSC-UHFFFAOYSA-N	299.326	2.883	0	50	CFAA	
O=C(CSCc1ccccc1Cl)NCc1ncc[nH]1	55307195	DHWWSTFHOOEMLM-UHFFFAOYSA-N	295.795	2.613	0	50	CFAA	
COc1cccc([C@H]2CCCN2CCCC(=O)O)c1	116339985	UUQVNJCDZQBDOX-CQSZACIVSA-N	263.337	2.697	0	50	CFAA	
CCOc1cccc(OCCN2C[C@H](C)O[C@@H](C)C2)c1	20167151	VTFLDLXTNUOBCF-KBPBESRZSA-N	279.380	2.573	0	50	CFAA	
Cc1n[nH]cc1Nc1ncnc2c1cnn2-c1ccccc1	345138437	VMRWBNNCEMBPTJ-UHFFFAOYSA-N	291.318	2.591	0	50	CFAA	
CNC(=O)COc1ccc(/C=C/c2ccccc2)cc1	67804414	ZWUSCBZJVIYSSZ-BQYQJAHWSA-N	267.328	2.982	0	50	CFAA	
O=C(O)c1ccc(Br)c2cccnc12	72187469	SMDUUZMMJKRMDS-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
O[C@@H]1CN(Cc2cc(F)c(Cl)cc2Cl)C[C@H]1F	1506425952	HSPVPSPIOTUVRI-GHMZBOCLSA-N	282.117	2.647	0	50	CFAA	
COc1ccccc1CNC(=O)[C@H](C)Oc1ccccc1	2960063	JVOHHWKEAAKPPD-ZDUSSCGKSA-N	285.343	2.779	0	50	CFAA	
O=C(CCc1cc(Cl)no1)N[C@H]1CC[C@@H]2CCC[C@@H]21	77301925	NMIAZLNENYSRLA-DLOVCJGASA-N	282.771	2.956	0	50	CFAA	
O=C(c1ncccc1O)N1CCC[C@H]1Cc1ccccc1	153523275	LOGSOEZGFVYYBM-AWEZNQCLSA-N	282.343	2.635	0	50	CFAA	
C[C@H]1CN(c2nnc(C(C)(C)C)s2)C[C@H](C2CC2)O1	373712805	PCPTVQHSWBVMPH-GXSJLCMTSA-N	281.425	2.839	0	50	CFAA	
COCCCNc1cc(-c2ccccc2)nc2ccnn12	72158848	QYUXRKPLTCFFMZ-UHFFFAOYSA-N	282.347	2.845	0	50	CFAA	
O=C(O[C@@H]1CCc2ccccc2[C@H]1O)c1ccccc1	71772097	DTWAJUHXCCVMBI-HZPDHXFCSA-N	268.312	2.892	0	50	CFAA	
COC(=O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2	80443025	NAMYXEGXVXXICU-UHFFFAOYSA-N	277.320	2.771	0	50	CFAA	
CC[C@H](C)CNC(=O)N(C)Cc1noc(C2CCCC2)n1	426562847	GZLQGXHPALERIL-NSHDSACASA-N	294.399	2.915	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1ccccc1C(N)=O)C2	95506278	MYUOYRZVTDCWNT-GFCCVEGCSA-N	297.354	2.588	0	50	CFAA	
COc1cccc(I)c1Cl	96024745	KXOUIZYSLOPGME-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	
COCc1n[nH]c(-c2ccccc2OC(F)(F)F)n1	96131676	CWXMHWNXJVUQOL-UHFFFAOYSA-N	273.214	2.517	0	50	CFAA	
Cc1cc(=O)c2cc(-c3ccccc3C(N)=O)ccc2[nH]1	96162592	DHQIIYCCZLXLNJ-UHFFFAOYSA-N	278.311	2.602	0	50	CFAA	
CCN(C)C(=O)[C@@H](C)N(C)Cc1[nH]c2ccccc2c1C	244564033	CLJASNVJODXUGT-CYBMUJFWSA-N	287.407	2.775	0	50	CFAA	
CN(Cc1cccn1C)C(=O)Cc1ccc(Cl)s1	242324310	YZYPLHRXGOPVQY-UHFFFAOYSA-N	282.796	2.941	0	50	CFAA	
CS/C(=C1\C=Nc2ccccc21)N1CCOCC1	526066661	ZIMIBEWEQHNOCO-WYMLVPIESA-N	260.362	2.766	0	50	CFAA	
C[C@@H](Cn1ccc2ccccc21)C(=O)N1CC2(CCOC2)C1	294226812	DJHAKEYCKIRKGJ-AWEZNQCLSA-N	298.386	2.526	0	50	CFAA	
CC(C)CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N	252538954	NLOCXRZASPYXOB-UHFFFAOYSA-N	270.336	2.781	0	50	CFAA	
CCCCc1nnc(NCc2cnn(C(C)C)c2)o1	181664518	JQEHJTLLVPETON-UHFFFAOYSA-N	263.345	2.802	0	50	CFAA	
CCn1ncc(CN(C)Cc2scnc2C)c1C	584889447	MQOUPOIJUPNOIZ-UHFFFAOYSA-N	264.398	2.608	0	50	CFAA	
O=C(N[C@H](Cn1ccnc1)c1ccccc1)C1CCCC1	584891136	BXURZFHRMPHSMN-MRXNPFEDSA-N	283.375	2.931	0	50	CFAA	
C[C@H](CO)NCc1cc(COc2ccccc2)cs1	670433996	LRIYZVMBXXIPIF-GFCCVEGCSA-N	277.389	2.798	0	50	CFAA	
Cc1[nH]nc2c1CN(C[C@H](C)c1ccccc1)CC2	670473133	ZSOFTGYADQOLFN-LBPRGKRZSA-N	255.365	2.880	0	50	CFAA	
CC(C)C(=O)N1CCC[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)C1	685943538	VKLXUSISEXYSRC-KKUMJFAQSA-N	294.439	2.576	0	50	CFAA	
Cc1ncc(NCc2c[nH]nc2C)cc1Br	1414119461	NLOFMVHSPZBZAV-UHFFFAOYSA-N	281.157	2.796	0	50	CFAA	
Cc1ccc(OC2CN(C(=O)NC(C)(C)C)C2)cc1	952970398	KTTFKSSPFZVYKM-UHFFFAOYSA-N	262.353	2.566	0	50	CFAA	
COCc1nc2n(n1)CCC[C@H]2Nc1nc2ccccc2o1	268397572	OTICDFPFIQZMQY-LLVKDONJSA-N	299.334	2.513	0	50	CFAA	
O=C(O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	100006152	DJUDQBVINJIMFO-YJTAMFCSSA-N	259.143	2.805	0	50	CFAA	in-vitro
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@H]1CCC[C@H](N)C1	269227284	RCDHHKUCHOHCOW-RDBSUJKOSA-N	288.391	2.626	0	50	CFAA	
C[C@]1(NC(=O)Nc2nc3c(s2)CCCCC3)CCOC1	270023795	FXNXMCVJBIPMKN-AWEZNQCLSA-N	295.408	2.713	0	50	CFAA	
CCCN(CC(=O)O)Cc1nc2cc(Cl)ccc2n1C	170078255	UAVUWAPSOGPOMI-UHFFFAOYSA-N	295.770	2.523	0	50	CFAA	
Cn1cncc1CN[C@H]1CC[C@H](Cc2ccccc2)C1	189514771	YEIQPEAVFCCDHG-CVEARBPZSA-N	269.392	2.921	0	50	CFAA	
Cc1c(NC(=O)[C@H]2C[C@@H]2C(=O)O)cccc1C(F)(F)F	191563440	YEDRFKIAORTCKS-YUMQZZPRSA-N	287.237	2.673	0	50	CFAA	
c1cc(NCc2cocn2)cc(OC[C@H]2CCCO2)c1	192313726	NIZCMTCUKWCWDA-OAHLLOKOSA-N	274.320	2.845	0	50	CFAA	
CC(C)c1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](C(=O)O)C3)c1	663055045	UGCFLSUWICAMHC-ZNMIVQPWSA-N	287.359	2.888	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCc1ccns1	585124019	FFMOIAMLLLOSRZ-GARJFASQSA-N	250.367	2.586	0	50	CFAA	
c1cc(-c2noc(Cc3cc(C4CC4)no3)n2)co1	1615552193	RYNVJPGJBNQSHH-UHFFFAOYSA-N	257.249	2.786	0	50	CFAA	
O=C(Nc1cccnc1-c1ccco1)N1CC2(CC2)C1	1615627518	HJLWINLOXLSFSX-UHFFFAOYSA-N	269.304	2.969	0	50	CFAA	
Cc1nnc([C@H](C)NC(=O)Nc2cccc3c2ccn3C)o1	1616035174	TUQQWGZHYNZVQC-VIFPVBQESA-N	299.334	2.752	0	50	CFAA	
CO[C@@H]1CCCN(c2cc(Cl)c3c(C)nn(C)c3n2)C1	1646356787	HFJMWVLGIUBQJD-SNVBAGLBSA-N	294.786	2.545	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(O)cc1	408616	UISWJBNKSFSJGT-LLVKDONJSA-N	257.289	2.798	0	50	CFAA	
CC(C)C[C@H]1CCN(c2cccc(C(=O)N(C)C)n2)C1	1506407120	ITOIIAIWUPXYAD-CYBMUJFWSA-N	275.396	2.656	0	50	CFAA	
O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1	113559717	CCLXIKVEJUZXQO-UHFFFAOYSA-N	253.179	2.864	0	50	CFAA	in-vitro
CNCc1nnc(NCCCc2ccc(C(C)C)cc2)o1	1772709676	LREZUNUIRYIUMI-UHFFFAOYSA-N	288.395	2.957	0	50	CFAA	
CCc1nc(N)nc(NCCCc2nc(C)cs2)c1C	1772700388	CUFPWVDCFSFTHL-UHFFFAOYSA-N	291.424	2.739	0	50	CFAA	
O=C(O)CCc1coc2ccc(Br)cc2c1=O	11849190	ZMALAWNLBXZMLK-UHFFFAOYSA-N	297.104	2.573	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N1C[C@H](C)O[C@H](C)C1	13144088	IPPDSHNCGAYDJL-BETUJISGSA-N	262.353	2.945	0	50	CFAA	
CCCOc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1	16580705	FCYJZKPELONFNT-SWLSCSKDSA-N	277.364	2.773	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCc2cccc(F)c2)cs1	19794801	QWHFVFYYMCDTGU-UHFFFAOYSA-N	291.347	2.949	0	50	CFAA	
O=C(CSc1ccccc1)N1CCOC2(CCCC2)C1	151136965	ZEZITCAYRXWING-UHFFFAOYSA-N	291.416	2.950	0	50	CFAA	
Cc1c(NC(=O)c2cnn(C)c2)cccc1-c1ncco1	355660231	AGTJCUMYHCVHDL-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
CCn1c(S)nnc1COc1ccc(C)c(C)c1	2522227	CTXPCGMKEKORRJ-UHFFFAOYSA-N	263.366	2.783	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@H](CO)CC1CCCCC1	2554976	BOJQBBXPSVGTQT-LBPRGKRZSA-N	257.374	2.842	0	50	CFAA	in-vitro
CC(C)[C@@H](CNC(=O)Cc1ccon1)Cc1ccccc1	242178768	XARLXXIMEWUZSX-OAHLLOKOSA-N	286.375	2.848	0	50	CFAA	
CC(C)c1noc(-c2ccnc(NC[C@H]3CCCO3)c2)n1	266079562	AZNGXYZZTQHXSG-GFCCVEGCSA-N	288.351	2.846	0	50	CFAA	
Cc1ccccc1[C@H](C(=O)O)N1CCC(c2cn[nH]c2)CC1	846241048	RMRCXQZYVQYEMY-MRXNPFEDSA-N	299.374	2.723	0	50	CFAA	
C[C@H](Oc1ccccc1F)c1nnc2n1CCCC2	863967168	ITMGEYPBWUYVIN-JTQLQIEISA-N	261.300	2.894	0	50	CFAA	
COCCN(C)c1ccc(-c2c(F)cccc2F)nn1	863949039	AHCWDXWMMKUBOK-UHFFFAOYSA-N	279.290	2.504	0	50	CFAA	
Cc1cc(SCc2cncn2C)nc(-c2ccccn2)n1	1875287908	FUWWQROYFVQRQS-UHFFFAOYSA-N	297.387	2.873	0	50	CFAA	
C[C@@H](CC(=O)N1CCCc2c1ccnc2N(C)C)C1CC1	1775999003	NSUNPOAPEXLSIW-LBPRGKRZSA-N	287.407	2.863	0	50	CFAA	
Cc1cc(F)ccc1[C@H](C)n1cc(CC(C)(C)CO)nn1	899735472	LIHLDSPQKVTEDV-LBPRGKRZSA-N	291.370	2.896	0	50	CFAA	
O=C(NCCCCC(F)(F)F)c1cc(O)cc(O)c1	152857334	DYGMWKNVCXETFU-UHFFFAOYSA-N	277.242	2.560	0	50	CFAA	
CN(C(=O)[C@H]1CC[C@H](C(=O)O)CC1)[C@@H]1CCC(C)(C)C1	630301505	MJZSYGDNHVTWHM-JHJVBQTASA-N	281.396	2.915	0	50	CFAA	
c1ccc(N2CCCN(C[C@H]3CCCOC3)CC2)cc1	334199352	NICOUHDFSUJMSC-MRXNPFEDSA-N	274.408	2.625	0	50	CFAA	
Cc1ccc(F)cc1CN1CCC2(CCNC2)CC1	334590787	GDDHIBVGYCWXAM-UHFFFAOYSA-N	262.372	2.710	0	50	CFAA	
COCc1nc(-c2c(F)cccc2OC(C)C)nn1C	2100548375	ZFEVXQXOBBJIJN-UHFFFAOYSA-N	279.315	2.555	0	50	CFAA	
N[C@@H]1CCC[C@H]1CNC(=O)NC1CCCCCCC1	2325752560	VPKDUYNZLYNKPW-GXTWGEPZSA-N	267.417	2.526	0	50	CFAA	
O=S(=O)(Cc1ccccc1)N1CCCc2ccccc21	183587	OVFVMMCZQMZXEN-UHFFFAOYSA-N	287.384	2.969	0	50	CFAA	
Cc1ccc(OC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	389189	QUGQKCICBDXIDT-OLZOCXBDSA-N	262.305	2.791	0	50	CFAA	
CCNC(=O)c1cc(Cl)c(OCC)c(OCC)c1	1079281	VDTQVPXUKKQFMC-UHFFFAOYSA-N	271.744	2.887	0	50	CFAA	
CCC(=O)c1ccc(I)cc1	1736022	FJTCRHXSVHRKBR-UHFFFAOYSA-N	260.074	2.884	0	50	CFAA	
CCOC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1	2736448	UTMDHQKHULRXFV-UHFFFAOYSA-N	283.327	2.647	0	50	CFAA	
COc1ccc(OC)c(-c2nc(C)sc2CC(=O)O)c1	4271392	YHVHQQAYTYXLIK-UHFFFAOYSA-N	293.344	2.763	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)Nc2ccccn2)cc1	4748870	KKLGLFNCWXZBJD-UHFFFAOYSA-N	269.304	2.682	0	50	CFAA	
O=C(Cc1ccc(F)cc1)Nc1ccc(C(=O)O)cc1	4872460	MRTIOFNUOQWDBW-UHFFFAOYSA-N	273.263	2.705	0	50	CFAA	
CCn1ncc(S(=O)(=O)Nc2cccc(Cl)c2)c1C	6700146	PMRYNNDAHNIRKZ-UHFFFAOYSA-N	299.783	2.666	0	50	CFAA	
CCCSc1ccccc1C(=O)N1CCOCC1	6702387	OGXWSHKXFSOFFA-UHFFFAOYSA-N	265.378	2.661	0	50	CFAA	
O=C(Nc1ccncc1)c1ccc(-n2cnnc2)cc1Cl	6703775	QWYNCSYCWYRDDO-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
CCc1ccc2nc(N3CCC(C(N)=O)CC3)cc(C)c2c1	55196267	KCSBHBAWVXGKHG-UHFFFAOYSA-N	297.402	2.807	0	50	CFAA	
OC[C@@H](N[C@@H]1CCCc2c(O)cccc21)c1ccco1	225409114	PTENHXUVFIIBLG-ZIAGYGMSSA-N	273.332	2.686	0	50	CFAA	
c1ccc(C2(c3nc(C[C@@H]4CCCO4)no3)CC2)cc1	225448369	MYZZZGJSUSKVNU-ZDUSSCGKSA-N	270.332	2.871	0	50	CFAA	
C1CC[C@H](c2noc(C3CCOCC3)n2)SC1	225601047	OPGBFHFGFUUAKR-SNVBAGLBSA-N	254.355	2.922	0	50	CFAA	
COc1cnc(N[C@@H](C)c2ccco2)nc1-c1ccnn1C	23369524	BIGDDWUIOLOWFM-JTQLQIEISA-N	299.334	2.652	0	50	CFAA	
O=C1c2cccnc2CN1Cc1c[nH]nc1-c1cccs1	67955907	HZIQFVCLOFFFNV-UHFFFAOYSA-N	296.355	2.689	0	50	CFAA	
CCc1ccc(-c2nccn2CCCn2ccnc2)nc1	67446773	COVGZXJBDGWAPM-UHFFFAOYSA-N	281.363	2.794	0	50	CFAA	
COc1ccc(-n2nc(C)nc2-c2cccc(N)c2)cc1	67712633	LTHNUDYWNIXGPZ-UHFFFAOYSA-N	280.331	2.834	0	50	CFAA	
O[C@H](CN1CCO[C@H]2CCCC[C@H]21)c1cc(F)ccc1F	247765271	KCAOOLNXPAUADJ-OAGGEKHMSA-N	297.345	2.642	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H]2c2cc(C)no2)no1	21718483	AXCWTPZJUYJHTE-ZDUSSCGKSA-N	289.335	2.901	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccsc1	250154786	CPTGSPNDGGJTPX-JLLWLGSASA-N	279.361	2.606	0	50	CFAA	
Cc1ccc(C(=O)OCc2cn(-c3ccccc3)nn2)cc1	1391283	QVYGBCYAHRIHLQ-UHFFFAOYSA-N	293.326	2.933	0	50	CFAA	
Cc1ccccc1Cn1cc(NC(=O)C2CCC2)cn1	2762490	YSNKVLOWLSUKOC-UHFFFAOYSA-N	269.348	2.978	0	50	CFAA	
Cc1[nH]nc(CN(C)C2CCSCC2)c1Cl	215754043	JMOYTSUZXZJVAR-UHFFFAOYSA-N	259.806	2.699	0	50	CFAA	
CC(C)c1nnsc1CN1CCC[C@@H](N(C)C)CC1	72125413	FFKQUCWAPYGLGL-GFCCVEGCSA-N	282.457	2.578	0	50	CFAA	
Cc1cccc2c1NC(=O)[C@@]2(O)CC(=O)c1ccccc1F	253428161	PIRKEIPAYZHHEB-QGZVFWFLSA-N	299.301	2.547	0	50	CFAA	
COCCN(C)Cc1ccc(Br)cc1	32917446	GRZPMTOWGXQEPE-UHFFFAOYSA-N	258.159	2.527	0	50	CFAA	
COC[C@@H](C)N1CCC(c2ccccc2C(=O)O)CC1	364842397	JGBDSOMTZJTNEZ-GFCCVEGCSA-N	277.364	2.599	0	50	CFAA	
COc1nc(-c2ccc(OC)c3ncccc23)ncc1F	214981609	BKRRVYFEESYPTM-UHFFFAOYSA-N	285.278	2.848	0	50	CFAA	
Nc1nc(Nc2ccc(C(=O)O)cc2)nc2ccccc12	41146349	PDZDTFUVTVEBJH-UHFFFAOYSA-N	280.287	2.654	0	50	CFAA	biogenic
CCOc1cccc2[nH]cc(CC(=O)N3CC4(CC4)C3)c12	452270535	CCPRUEAZAPAXBD-UHFFFAOYSA-N	284.359	2.732	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](C)[C@H]2CN)c(C)n1C1CC1	237638791	LUBZZSSKOSHASG-MEDUHNTESA-N	289.423	2.639	0	50	CFAA	
Cc1ccc(CN(C)c2nccc(-c3cn(C)nc3C)n2)o1	48284542	ZLJWZHKWWHNNQU-UHFFFAOYSA-N	297.362	2.723	0	50	CFAA	
Cc1nccn1CCN(C)C[C@@H]1CCOc2ccccc2C1	95496704	HLDQBCQMZYJBRH-MRXNPFEDSA-N	299.418	2.765	0	50	CFAA	
CCc1cnc(N[C@@H](C)Cc2cccc(C)n2)nc1	95375808	GUJBBMBKHHSQNO-LBPRGKRZSA-N	256.353	2.786	0	50	CFAA	
CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1	287581792	ZCBDRUCKFIJXLH-UHFFFAOYSA-N	288.395	2.589	0	50	CFAA	
O=C1[C@@H]2[C@H](C(=O)N1C1CCCCC1)[C@H]1C=C[C@H]2C12CC2	239412337	SOLCOTTVCGROPN-SYQHCUMBSA-N	271.360	2.516	0	50	CFAA	
CN(C[C@H]1CCCCO1)c1nccc(-c2ccccn2)n1	96151022	YBNDHVLLRDZEPC-CYBMUJFWSA-N	284.363	2.544	0	50	CFAA	
O=C(CSc1ccc(Cl)cc1)NCC[C@H]1CCOC1	244795150	RANWREQRFIBIFW-NSHDSACASA-N	299.823	2.975	0	50	CFAA	
CC(C)Cn1cncc1CN(C)[C@H](C)c1ccncn1	252481522	CNKCOTZLIYQKLM-CYBMUJFWSA-N	273.384	2.522	0	50	CFAA	
CCOC(=O)c1c(F)cc(F)cc1Br	263623181	FKRBENKRKPIYFR-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
CCc1ccc(/C=C/c2nc([C@@H]3CCOC3)no2)o1	299749567	KUMIFFXBFKQMFK-BRAIEQGRSA-N	260.293	2.899	0	50	CFAA	
CC(C)c1noc(CCNC(=O)c2sccc2Cl)n1	299789430	WQWILJBFGRNQRK-UHFFFAOYSA-N	299.783	2.880	0	50	CFAA	
C[C@@H]1CCCN(c2cc(C(=O)O)cc(Br)n2)C1	725347732	OCVCZSHVQVJLHU-MRVPVSSYSA-N	299.168	2.779	0	50	CFAA	
Cc1ccc(CNC(=O)C[C@H]2CCOC2)c2cccnc12	670441942	FMUMYQAZFUPAGN-CYBMUJFWSA-N	284.359	2.586	0	50	CFAA	
CCCCNC(=O)N[C@H](c1ccc(F)cc1)c1ncc[nH]1	585134652	DRIRZBAXQXGGLS-CYBMUJFWSA-N	290.342	2.738	0	50	CFAA	
Cc1cccnc1C[C@H](C)NC(=O)c1ncoc1C(C)C	584900021	MITSMANGXMSEBH-LBPRGKRZSA-N	287.363	2.862	0	50	CFAA	
O=C(Nc1ccnn1C1CCCC1)c1ccn(C(F)F)n1	775695166	GYKLQGMIZVBTJI-UHFFFAOYSA-N	295.293	2.842	0	50	CFAA	
O=C(O)c1ccc(C(=O)NC[C@@H]2CCC[C@H](F)C2)c(F)c1	1548454002	IPAIZNJVINQWJP-KOLCDFICSA-N	297.301	2.782	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](N)C1)c1ccc(C(F)(F)F)cc1	269109727	DGEVVQXOTGYZSS-AORWBKJGSA-N	298.308	2.668	0	50	CFAA	
O=C(O)C[C@@H]1CCCC[C@@H]1NC(=O)c1cccs1	387956431	CMSHXYKVJGUQIT-UWVGGRQHSA-N	267.350	2.511	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2cn(-c3ccccn3)nc2C1	95628806	ZNNXMJXYNONWET-UHFFFAOYSA-N	286.335	2.518	0	50	CFAA	in-vitro
Fc1cccnc1OC1CCN(Cc2ccccn2)CC1	278364226	RVTFDLDARZKWOX-UHFFFAOYSA-N	287.338	2.659	0	50	CFAA	
O=C1CC(C2CC2)=NN1[C@H]1CCc2c(F)cccc21	634632540	ULLQNIVPZBMOBW-AWEZNQCLSA-N	258.296	2.811	0	50	CFAA	
Cn1cc([C@@H]2CCN(C(=O)c3csc(Cl)c3)C2)cn1	189299622	VXDCMDKAHDYVLM-SECBINFHSA-N	295.795	2.765	0	50	CFAA	
Cc1nnc(N2CC[C@H](C(C)(C)O)C2)c2ccccc12	721864324	VLOYOELKYACSLD-LBPRGKRZSA-N	271.364	2.535	0	50	CFAA	
Cc1cnc(CNc2nnc(-c3ccccn3)s2)o1	192734488	NQULFWNIWBCNKX-UHFFFAOYSA-N	273.321	2.509	0	50	CFAA	
CC(C)c1csc(NC(=O)[C@@H](C)Cc2cnc[nH]2)n1	568104702	CIDMTKJZWGQPFM-VIFPVBQESA-N	278.381	2.807	0	50	CFAA	
O=C(O)c1occc1-c1cccc(CO[C@@H]2CCOC2)c1	577768484	DXACUMPUOXJHMD-CYBMUJFWSA-N	288.299	2.950	0	50	CFAA	
C[C@H](CC1CCCC1)C(=O)NCc1nc(C(F)F)no1	585089324	FCKXOCVXSJNXRT-MRVPVSSYSA-N	287.310	2.840	0	50	CFAA	
CN(C)CCCNC(=O)c1ccc2sccc2c1	91665459	GBSWUYIINAXFAE-UHFFFAOYSA-N	262.378	2.583	0	50	CFAA	
CC(C)c1ccc(CNC(=O)[C@@H]2CCNC2(C)C)cc1	1875290195	FGNHLGGANFZQPK-HNNXBMFYSA-N	274.408	2.814	0	50	CFAA	
COc1nc2ccccc2cc1-c1ncccc1N	1875244991	FHWRXJAOIYWPEC-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1cc(C)c(C)nc1O	1875246605	CQUHPNADTUYQSJ-UHFFFAOYSA-N	275.308	2.515	0	50	CFAA	
C[C@H]1CCC(C)(C)N1C(=O)c1ccnc(N(C)C)c1	335193498	QKGHRCBECUYIQQ-NSHDSACASA-N	261.369	2.551	0	50	CFAA	
CC(C)(C)c1nsc(NC(=O)NCc2ccco2)n1	264365386	CFONKXFWLAUSOW-UHFFFAOYSA-N	280.353	2.750	0	50	CFAA	
Cc1c(Cl)cccc1CNc1nnc(CN(C)C)o1	1772706723	UZFBWVFJKDZSBY-UHFFFAOYSA-N	280.759	2.705	0	50	CFAA	
Cc1ccc(N2CCN(Cc3ccccn3)CC2)cc1	16662605	ISTUQAOSELUPEK-UHFFFAOYSA-N	267.376	2.712	0	50	CFAA	
CC(C)CC(=O)Nc1nnc(-c2ccco2)s1	17206635	JWCBAYFTGSWKQH-UHFFFAOYSA-N	251.311	2.783	0	50	CFAA	
O=C(O)c1csc(Nc2cc(F)cc(F)c2)n1	155816031	ZTRXYXVUWRYNDJ-UHFFFAOYSA-N	256.233	2.863	0	50	CFAA	
COc1ccc(F)c(F)c1-c1nccn1[C@@H]1CC[C@H](N)C1	1857667398	NYZSAVCLANKUQO-VHSXEESVSA-N	293.317	2.889	0	50	CFAA	
CCc1nnc([C@@H](C)N2CCO[C@H](C3CCCCC3)C2)o1	329697134	YDJMJYNIBLIAOE-OCCSQVGLSA-N	293.411	2.974	0	50	CFAA	
CNC(=O)c1cccc(CNCc2cccc3cc[nH]c23)c1	237051263	ZXIHCIKSECRILI-UHFFFAOYSA-N	293.370	2.817	0	50	CFAA	
Cc1ccc(CCC(=O)Nc2ccccc2C(N)=O)cc1	9885342	GVGLOFZNYXSIHO-UHFFFAOYSA-N	282.343	2.665	0	50	CFAA	
COc1ccc([C@@H]2CCCN2c2nnc(C)o2)cc1F	664366937	FODDTJPUNMPEER-LBPRGKRZSA-N	277.299	2.867	0	50	CFAA	
Cc1cc(C[C@@H](C)N=c2cc[nH]c3ccccc23)n[nH]1	1262687132	DRBLSICHDYYVMI-LLVKDONJSA-N	266.348	2.731	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CCC(c3ncon3)CC2)c1	952876550	AOVFXGSVOSMDHZ-UHFFFAOYSA-N	285.347	2.706	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H]3CC[C@]3(CF)C2)cc1C(=O)O	1875270879	SDCFCYFUHOQSDG-LRDDRELGSA-N	291.322	2.515	0	50	CFAA	
CCOC1CC(CC(=O)Nc2c(O)cc(F)cc2F)C1	1775998593	GHMXXWRSKVPQFL-UHFFFAOYSA-N	285.290	2.814	0	50	CFAA	
Cc1cc(C)c(NC(=O)N2CC[C@@](C)(C(=O)O)C2)c(F)c1	1775996579	ODMUXWKITVZJBP-OAHLLOKOSA-N	294.326	2.771	0	50	CFAA	
CCc1[nH]nc(Cl)c1CN[C@@H]1C[C@@H]2CCC[C@H]21	897957920	FDZGEIRYVANFOK-YGOYTEALSA-N	253.777	2.904	0	50	CFAA	
C[C@H]1CCC[C@@H](N2CCN(Cc3ccccn3)CC2)C1	19789919	QUJMCKIWJMBVEL-DOTOQJQBSA-N	273.424	2.778	0	50	CFAA	
c1ccc([C@H]2CN(Cc3cncs3)CCO2)cc1	271035668	JOAHTQWPLVXCPQ-CQSZACIVSA-N	260.362	2.717	0	50	CFAA	
CN(Cn1c(=O)oc2ccccc21)C1CCCCC1	34170	NRJCACVGUBPQBW-UHFFFAOYSA-N	260.337	2.817	0	50	CFAA	
c1cncc(CNCc2ccc(OC[C@H]3CCOC3)cc2)c1	299770641	XQBSDYBNEHIIPF-KRWDZBQOSA-N	298.386	2.787	0	50	CFAA	
CCOc1ccc(CC(=O)Nc2nccs2)cc1	3396361	ZHCMQUXVGLVNPJ-UHFFFAOYSA-N	262.334	2.723	0	50	CFAA	
O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1	4010832	OHZXNEWKZYPAFC-UHFFFAOYSA-N	256.349	2.780	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCC(=O)O)CC1	100007161	WCXYTBUDVLMXND-XYPYZODXSA-N	271.357	2.935	0	50	CFAA	
Cc1nc2ccc(Cl)cn2c1NC(=O)C1CCOCC1	225529815	LNSAUZNPKVPBKO-UHFFFAOYSA-N	293.754	2.661	0	50	CFAA	
CC(C)(C)O[C@@H]1[C@@]23CC=CC[C@]2(CC3)CS1(=O)=O	101036067	KGWMOTLWAJJQAU-UBHSHLNASA-N	270.394	2.673	0	50	CFAA	
CC[C@H]1C([C@]2(O)C[C@H]3C=C[C@H]2C3(OC)OC)=CC[C@H]1C	101141082	FDRUAPZRHXMOJV-GLKFPVFTSA-N	278.392	2.905	0	50	CFAA	
Oc1cnc(-c2ccc(Br)cc2)cn1	307040142	JESJRBNPMHHVFC-UHFFFAOYSA-N	251.083	2.612	0	50	CFAA	
CS[C@@H](CNC(=O)Cc1ccc(O)cc1)C(C)(C)C	343573330	VPLFUICQXCKEQC-ZDUSSCGKSA-N	281.421	2.829	0	50	CFAA	
C[C@@]1(c2ccccc2)CCCN(C(=O)c2cn[nH]c2)C1	113215276	CGRJJWPMFVZNLB-MRXNPFEDSA-N	269.348	2.604	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@@](C)(O)[C@@H](Cc2ccccc2)C1	67756369	ZUEBLFFDDXXAJN-FUHWJXTLSA-N	287.403	2.795	0	50	CFAA	
CN1CCC[C@H](CCNC(=O)CCC2CCCC2)C1	67714275	SMDDTRWOKWYCCO-OAHLLOKOSA-N	266.429	2.805	0	50	CFAA	
CCc1nc(CN(CC)CCN2CCCCCC2)c(C)[nH]1	63869335	NKRUMUFZXMZWOK-UHFFFAOYSA-N	292.471	2.978	0	50	CFAA	
CCn1cc(OCc2nc(C3CCCC3)no2)cn1	170617996	VYFBRBBOSVRZPF-UHFFFAOYSA-N	262.313	2.523	0	50	CFAA	
CCCCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1	32920058	MGQKPEJEAZMLDQ-UHFFFAOYSA-N	260.293	2.954	0	50	CFAA	
CC(C)Oc1ccccc1CN1CC[S@](=O)[C@@H](C)[C@@H]1C	170633674	CVMOKLJWWGKBBP-YRVVQQKDSA-N	295.448	2.815	0	50	CFAA	
Cc1nc(CN2CCC[C@H](c3ccn[nH]3)C2)cs1	120499096	VMWKXAIGKAPEJE-NSHDSACASA-N	262.382	2.554	0	50	CFAA	
O=C(N[C@@H]1CCO[C@H](C2CC2)C1)N1CC2(CCCCC2)C1	336397102	SQYKJQUTYKZHTR-CABCVRRESA-N	292.423	2.920	0	50	CFAA	
COC(=O)c1c[nH]nc1-c1ccc(Br)cc1	38537257	NSBZXLIETBYGKD-UHFFFAOYSA-N	281.109	2.626	0	50	CFAA	in-vitro
COc1c(F)cc(-c2nccn2C[C@@H](C)O)cc1Cl	71749852	ICWRHTXNGSNKFA-MRVPVSSYSA-N	284.718	2.732	0	50	CFAA	
CC(C)c1cc(C(=O)NCC2CCCCC2)n(C)n1	72421559	QXOXEXBJQBCWRK-UHFFFAOYSA-N	263.385	2.854	0	50	CFAA	
CCSCCCNC(=O)Nc1nc(SC)ns1	282436086	FNVCXMMVVIUDFB-UHFFFAOYSA-N	292.455	2.525	0	50	CFAA	
Cc1cscc1-c1c[nH]c(C(=O)N2CCOCC2)c1	426727347	GAMJRLYPJBEJGV-UHFFFAOYSA-N	276.361	2.524	0	50	CFAA	
O=C1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3)o2)CO1	40544858	NNIONFAZPQALBS-SECBINFHSA-N	296.735	2.798	0	50	CFAA	
c1cc(NCC2(N3CCCCC3)CCCC2)ncn1	91551900	DUYXQQAABLSVDP-UHFFFAOYSA-N	260.385	2.687	0	50	CFAA	
CCCSCC(=O)N1CC(Oc2ccccc2C)C1	91736247	QIHWGEVLYVYCJY-UHFFFAOYSA-N	279.405	2.728	0	50	CFAA	
CCCc1ccc(-c2cn(C[C@H]3CCCO3)nn2)o1	91289176	TURZPRWHRFWNHI-GFCCVEGCSA-N	261.325	2.670	0	50	CFAA	
O=C(c1csc2ccccc12)N1CCC[C@H](O)CC1	294227551	APSCIMHNUOXATO-NSHDSACASA-N	275.373	2.888	0	50	CFAA	
CC[C@H](NC(=O)c1csc(C(C)C)n1)c1ccnn1C	252502417	UQDPRPCUQITILZ-JTQLQIEISA-N	292.408	2.881	0	50	CFAA	
CCCN(Cc1ncc(C)c(O)c1C)Cc1nccn1C	253536608	XZGXHFDMEMVQDR-UHFFFAOYSA-N	288.395	2.550	0	50	CFAA	
Cc1ccc(OC(C)(C)C(=O)NCC[C@H]2CCOC2)cc1	299779446	RPINVDNJTUBDBH-AWEZNQCLSA-N	291.391	2.695	0	50	CFAA	
C1CCCC(CN[C@H]2CCSC2)(N2CCOCC2)CC1	584892598	KOTBBAZJMBNUJG-HNNXBMFYSA-N	298.496	2.507	0	50	CFAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)NCc1cncn1C1CC1	670444451	YWWJXBVWLJZOLE-QGZVFWFLSA-N	293.370	2.938	0	50	CFAA	
COC(=O)c1ccc2[nH]cc(Br)c2c1	42684395	NSZAFPUTJXZLKC-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
C[C@@H]1CC([C@@H]2CC[C@H](C(F)(F)F)NC2)C[C@@H](C)N1	757215504	VNWPWQXZILJDAA-DNRKLUKYSA-N	264.335	2.694	0	50	CFAA	
C/C(=C(/F)C(=O)N1CCC(Cc2cnc[nH]2)CC1)C1CC1	1337620505	CVTXDKDGAYHDTE-PTNGSMBKSA-N	291.370	2.844	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)N1CC[C@H](c2ncon2)C1	1419498614	QSHLEMWKVLQLAQ-UPJWGTAASA-N	277.368	2.602	0	50	CFAA	
CC(C)(C)[C@@H]1CCN(C[C@@H](O)CC2(O)CCCCC2)C1	878406056	YBNGDIDYVCHGHE-CABCVRRESA-N	283.456	2.801	0	50	CFAA	
CN(C)Cc1ccccc1CN(C)C(=O)[C@@H]1CC1(C)C	952872186	JQAYRQMVKVZRJP-HNNXBMFYSA-N	274.408	2.753	0	50	CFAA	
CCC(=O)Nc1ccc(NC(=O)c2cccn2C)c(C)c1	952987546	NANGRKAMPMTHSF-UHFFFAOYSA-N	285.347	2.934	0	50	CFAA	
CC(C)[C@H]1CN(c2ncc(Cl)cc2F)C[C@@H]1N(C)C	1565515007	XDALLEFZTMRIIF-YPMHNXCESA-N	285.794	2.897	0	50	CFAA	
FC(F)(F)c1nnc2c(Br)cccn12	95616387	WPIVOKNEFFJOKH-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	in-vitro
Cc1occc1CN(C)C(=O)[C@H]1CCCO[C@@H]1C(C)C	408474208	JRVOTXSQAWRRAI-LSDHHAIUSA-N	279.380	2.998	0	50	CFAA	
C[C@H]1C[C@H]1c1nc2sc3c(c2c(=O)[nH]1)CCSC3	170000202	RLLXVFDLSSCKKE-POYBYMJQSA-N	278.402	2.897	0	50	CFAA	
CC1(C)CCC(CNS(=O)(=O)c2ccco2)CC1	188791955	HSUKVNKBDMOSKU-UHFFFAOYSA-N	271.382	2.774	0	50	CFAA	
CCCn1c(C(=O)N[C@H](C)c2ncon2)cc2ccccc21	188896416	OLSRFPKVGFVCLM-LLVKDONJSA-N	298.346	2.925	0	50	CFAA	
Cc1cccc(CN[C@@H]2CCOC2)c1Br	190321646	VULYLWWGYKGKIL-LLVKDONJSA-N	270.170	2.636	0	50	CFAA	
Cc1noc2ncnc(Oc3cccc(-n4cccn4)c3)c12	192459543	OOJVRROCXRMTFX-UHFFFAOYSA-N	293.286	2.904	0	50	CFAA	
CCn1cc(CN(C)Cc2cc(C)cc(C)n2)cn1	215978866	MIXMRZCSRWDAAY-UHFFFAOYSA-N	258.369	2.547	0	50	CFAA	
O=c1c2ccccc2[nH]c(=S)n1Nc1ccccc1	5819236	KJWKTRKFHNLVFD-UHFFFAOYSA-N	269.329	2.934	0	50	CFAA	
CNC(=O)C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2	15069453	OAHLTPGIUKFVNY-AWEZNQCLSA-N	283.327	2.683	0	50	CFAA	
CC(C)Cn1cc(CNC[C@H]2CCO[C@@H]2C(C)C)cn1	328630491	PYXFIAPCVRNSLL-HZPDHXFCSA-N	279.428	2.690	0	50	CFAA	
CC1(C)CC[C@H](N2CCN(C(=O)c3ccco3)CC2)C1	344638739	SRGDHMGZFIMPDY-ZDUSSCGKSA-N	276.380	2.616	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)Cc2c[nH]c3ncccc23)[C@H]1C	354688461	SEOZNPNROXBDKO-AGIUHOORSA-N	285.391	2.998	0	50	CFAA	
COc1ccccc1NC(=O)CN1C[C@@H](C)C[C@H](C)C1	7811621	ZGDBLSGTBLBMDU-STQMWFEESA-N	276.380	2.612	0	50	CFAA	
CC1CN(C(=O)N=c2cc[nH]cc2-c2ccccc2)C1	952883940	TWSABWOCXIUCFJ-UHFFFAOYSA-N	267.332	2.654	0	50	CFAA	
O=C(O)c1ccccc1CC1CCN(Cc2cn[nH]c2)CC1	1875270631	UIAJFDBQVVNPTR-UHFFFAOYSA-N	299.374	2.563	0	50	CFAA	
Fc1cc(Br)cc(F)c1C1OCCO1	38537237	WTFMOVNMFQDXNI-UHFFFAOYSA-N	265.053	2.773	0	50	CFAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccncc1Cl	250178669	PRHRHWBVTOLORV-GDLCADMTSA-N	294.782	2.953	0	50	CFAA	
O=C(CC[C@@H]1CCOC1)Nc1ccc(Cl)c(C(=O)O)c1	401212527	ARSJXEYWRIXNMW-SECBINFHSA-N	297.738	2.793	0	50	CFAA	
CSc1ccc(CN(C)Cc2nnc(C)o2)cc1	72802993	SOCXCKVBLIGZKW-UHFFFAOYSA-N	263.366	2.732	0	50	CFAA	
CC1(CC(=O)N2CCC(CCCO)CC2)CCCC1	606443471	XREXFZXZAONBFW-UHFFFAOYSA-N	267.413	2.968	0	50	CFAA	
O=C(NCCOc1ccccc1Cl)c1cccnc1	2846088	KJOZVWRSKADZFS-UHFFFAOYSA-N	276.723	2.544	0	50	CFAA	
C[C@H](O)c1ccc(-c2c[nH]c(=N)nc2C(F)(F)F)cc1	2325880220	YYYWKCBECZCLCE-ZETCQYMHSA-N	283.253	2.628	0	50	CFAA	
CC(C)c1ccc2nc(Cc3cnc[nH]3)nc(O)c2c1	905025313	SKQWKNRCKNXCBC-UHFFFAOYSA-N	268.320	2.773	0	50	CFAA	
COc1cccc(C(=O)NCc2ccc(C)cc2)c1	30032	LZBIWJHSLACBEZ-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	biogenic
O=Cc1cc(Br)c(Sc2ncccn2)o1	469974	HRCREMWMYBNZOE-UHFFFAOYSA-N	285.122	2.796	0	50	CFAA	
COc1cccc(C(=O)N2CCC(C)CC2)c1OC	496393	RBRWRKWCUUZCFO-UHFFFAOYSA-N	263.337	2.576	0	50	CFAA	
O=C(Cc1ccccc1)N1CCN(c2ccccc2F)CC1	581604	QKAUKTGEEYWZLS-UHFFFAOYSA-N	298.361	2.717	0	50	CFAA	
Cc1ccccc1N1CCN(C(=O)c2ccccc2)CC1	1575370	RCLQJXFCNJFZQU-UHFFFAOYSA-N	280.371	2.957	0	50	CFAA	
CC(C)(Br)C(=O)C(C)(C)Br	1709913	SWSOAIMZWLDPST-UHFFFAOYSA-N	271.980	2.903	0	50	CFAA	
COC(=O)N[C@@H](OCC(C)C)C(Cl)(Cl)Cl	2141137	SSEXCMLCYRJSNL-LURJTMIESA-N	278.563	2.711	0	50	CFAA	
CCOP(=O)(CCCN(CC)CC)OCC	2904946	OCKNQNYVCLPHCI-UHFFFAOYSA-N	251.307	2.984	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2ccc3ncsc3c2)CC1	2356160093	CTARQZSUUNEBKO-HAQNSBGRSA-N	290.388	2.984	0	50	CFAA	
Nc1ncnc2c1ncn2Cc1c(Cl)cccc1Cl	3649949	IZCBDBAVZPTJIH-UHFFFAOYSA-N	294.145	2.764	0	50	CFAA	
C=CC(=O)N1CCc2nc(-c3ccccc3)sc2C1	863971575	ZEWOTOBWCKRKHV-UHFFFAOYSA-N	270.357	2.881	0	50	CFAA	
C[C@H](NC1CCN(C)CC1)c1ccc(C(C)(C)O)cc1	863982608	VMZCDLGOWUEWCM-ZDUSSCGKSA-N	276.424	2.659	0	50	CFAA	
CCc1ccc(NC(=O)c2c(Cl)cnn2C)cc1	6727071	WUZWUORSZDHWDU-UHFFFAOYSA-N	263.728	2.888	0	50	CFAA	
CCCN(CCC)C(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1	59740210	HRXICVUESMJOKX-CQSZACIVSA-N	296.455	2.920	0	50	CFAA	
CSCCCN1CCO[C@H](Cc2ccc(F)cc2)C1	20211310	CDXRVSQXZHYJFC-OAHLLOKOSA-N	283.412	2.822	0	50	CFAA	
CCn1nc(C)c(CN2CCC[C@H](N3CCCC3)C2)c1C	20535457	ZJVGLWJKDLTTDF-INIZCTEOSA-N	290.455	2.580	0	50	CFAA	
Cc1ccoc1C(=O)N[C@@H](Cn1ccnc1)c1ccccc1	67642864	LNHALLBCWHIUSZ-HNNXBMFYSA-N	295.342	2.956	0	50	CFAA	
C[C@@H](NCCc1cn(C)cn1)c1cccc(OC(F)F)c1	313272139	PRXLJWXZZIDBNQ-LLVKDONJSA-N	295.333	2.915	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1N[C@@H]1CCC[C@H](C2CC2)C1	328634391	MTLNZLFHPOIYQG-FZKCQIBNSA-N	289.423	2.809	0	50	CFAA	
CC1(CNC(=O)C(C)(C)c2cnc[nH]2)CCCCC1	426286310	MXOACGWPSBDGPS-UHFFFAOYSA-N	263.385	2.774	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCC(=O)Nc1ccc(F)cc1C	65396963	JOMMRXFHGSTTFT-GFCCVEGCSA-N	296.386	2.866	0	50	CFAA	
Cc1cc(C)c(CN2CCC[C@@H]2C(=O)NC2CC2)cc1C	121438638	DFJSJHNBAKAOKC-QGZVFWFLSA-N	286.419	2.855	0	50	CFAA	
Cc1noc(C2CC2)c1NS(=O)(=O)c1ccsc1	329018696	RQQRDLFHHTWQLG-UHFFFAOYSA-N	284.362	2.723	0	50	CFAA	
COCC(=O)Nc1cccc(-c2ccc(O)cc2)c1	67688557	LKIFFKJKTNHLJY-UHFFFAOYSA-N	257.289	2.644	0	50	CFAA	
OCCNCc1cc(Br)cc(C(F)(F)F)c1	126718002	NSOHFVDOXSCFLN-UHFFFAOYSA-N	298.102	2.550	0	50	CFAA	
Cn1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cn1	2793919	VBYZHUYXJOSSEO-UHFFFAOYSA-N	298.268	2.761	0	50	CFAA	
CC[C@H]1COCCN1Cc1ccc(CN2CCCC2)s1	77439786	MZKGAWNZSQMGSI-AWEZNQCLSA-N	294.464	2.955	0	50	CFAA	
CCc1nc(C)sc1C(=O)NC1(COC)CCCC1	215984950	GTXDCLBPHKIOKS-UHFFFAOYSA-N	282.409	2.703	0	50	CFAA	
Cc1ccc(F)c(NC(=O)N2CCC[C@]3(CCNC3)C2)c1	335274414	XPVNXCHZCPRERZ-MRXNPFEDSA-N	291.370	2.742	0	50	CFAA	
COc1ccnc(N2CCC[C@H]2C[C@@H](O)c2ccccc2)n1	253428977	QAERRLFDWGKUSM-LSDHHAIUSA-N	299.374	2.578	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)CCCCc2ccccc2)n[nH]1	215494785	OKLFURPPXPNPGX-GFCCVEGCSA-N	286.379	2.703	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc2nc(C)cn2c1)c1ccncc1	222858307	PGUINRJSQMWGQL-OAHLLOKOSA-N	294.358	2.919	0	50	CFAA	
Cc1cnc(NC(=O)c2csc(NC(C)C)n2)s1	40287127	DJLQGHVIWYDOEC-UHFFFAOYSA-N	282.394	2.981	0	50	CFAA	
CC(C)[C@H](C(=O)NCCc1cnccn1)c1ccccc1	223966939	YPPZNQUDQJHFNF-INIZCTEOSA-N	283.375	2.575	0	50	CFAA	
Cc1nn(C(=O)OC(C)(C)C)c2nc(F)ccc12	89224468	SAFRCHLEMYAXQX-UHFFFAOYSA-N	251.261	2.662	0	50	CFAA	
CCCn1cc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(C)n1	97653970	GXSWEKLQECNAQD-GOEBONIOSA-N	283.375	2.887	0	50	CFAA	
c1cc2c(c(-n3ncnc3Cc3cscn3)c1)CCC2	97532249	LZLYHQZPOHTWJU-UHFFFAOYSA-N	282.372	2.803	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)Cc1cc(C)[nH]n1)C(C)(C)C2	294359037	VTECYJZSWBYTIM-UHFFFAOYSA-N	297.402	2.933	0	50	CFAA	
Cc1ccc([C@@H](C(=O)O)N(C)CCc2ccccn2)cc1	95360434	HZXXBRQVSSSZLA-INIZCTEOSA-N	284.359	2.690	0	50	CFAA	
Cn1ccnc1[C@@H](Nc1nnc(C2CC2)o1)c1ccccc1	95353354	BSTDIGLRBCNNQB-ZDUSSCGKSA-N	295.346	2.882	0	50	CFAA	
CCC1=NO[C@@H](CN(C)Cc2nc3ccc(F)cc3[nH]2)C1	244884400	YLSHENCVOFEDBB-GFCCVEGCSA-N	290.342	2.689	0	50	CFAA	
O[C@@H](CN1CC(Oc2ccccc2F)C1)c1ccccc1	252500820	TVUPSOAPZZJBCX-INIZCTEOSA-N	287.334	2.622	0	50	CFAA	
CC(C)n1ccnc1CN(C/C=C/c1ccccc1)CCO	252484013	FMDQALWIPXQWJP-RMKNXTFCSA-N	299.418	2.972	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1ccncc1Cl	618439041	BTTDHNSCMIQKTC-UHFFFAOYSA-N	264.716	2.512	0	50	CFAA	
CCCC[C@@H](C)NC(=O)N(C)Cc1ccc2nonc2c1	534655899	COGXWYZUARFCMF-LLVKDONJSA-N	290.367	2.943	0	50	CFAA	
Cc1ncsc1CCN[C@H]1CCN(c2ccccc2)C1	648722566	OQLFAVOPUIOZGS-AWEZNQCLSA-N	287.432	2.863	0	50	CFAA	
Cc1cnccc1CCN[C@H](C)c1cn2ccccc2n1	574531272	OIKHKCASVIIHEL-CQSZACIVSA-N	280.375	2.931	0	50	CFAA	
CCN(CC)C[C@@H](C)NCc1ccc2c(c1)nc(C)n2C	823074724	IPZDYAOFNSHGNK-CYBMUJFWSA-N	288.439	2.702	0	50	CFAA	
O[C@]1(c2ccccc2)CCN(Cc2ccc3c(c2)CCO3)C1	670474306	ZRIPFDDUVFBSRS-LJQANCHMSA-N	295.382	2.715	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1	71790088	DKGLHGUIKUSWSB-UHFFFAOYSA-N	281.274	2.765	0	50	CFAA	in-vitro
Cc1nc2ccc(OC[C@H]3C[N@]3CC(C)C)cc2o1	1875378899	KWPPZDVBFZOUAN-PXAZEXFGSA-N	260.337	2.855	0	50	CFAA	
COc1cccc(C)c1C(=O)NCC[C@@H](C)n1ccnc1	952976717	HKBPKPOUHCQZFA-CYBMUJFWSA-N	287.363	2.581	0	50	CFAA	
CCCN(CCc1ccccc1)C(=O)c1ccnnc1	952967836	OCPUZAFMRVNTNY-UHFFFAOYSA-N	269.348	2.572	0	50	CFAA	
Cc1ccc(-n2cccn2)c(CNCc2csc(N)n2)c1	952966018	DUWFRZAWVNPZPZ-UHFFFAOYSA-N	299.403	2.509	0	50	CFAA	
Cc1cc(COCC(=O)N2CCC=Cc3ccccc32)no1	1775994487	VADKKVIFAWOLMT-UHFFFAOYSA-N	298.342	2.950	0	50	CFAA	
CCC(=O)[C@@H]1CCCCN1C(=O)c1cc(CC)ccn1	274792475	LPTSADSEZQKFTR-AWEZNQCLSA-N	274.364	2.618	0	50	CFAA	
Nc1ccc(Br)c(C(F)(F)F)c1O	95828965	WCXKIYMLYRYAEC-UHFFFAOYSA-N	256.021	2.756	0	50	CFAA	in-vitro
C[Si](C)(c1ccc(Cl)cc1)c1ccccc1CO	169745234	YULOYAUMWFHYQS-UHFFFAOYSA-N	276.839	2.655	0	50	CFAA	in-vitro
CC(C)(C)[C@@H]1CN(C(=O)c2nccnc2N)c2ccccc21	277847762	CIJKBBOYMQPCKI-GFCCVEGCSA-N	296.374	2.849	0	50	CFAA	
Cc1cccc([C@@H](O)CNCc2nn(C)c3ccccc23)c1	767928871	XYHUQJPGIMTKKS-SFHVURJKSA-N	295.386	2.705	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2ncoc2-c2ccon2)CC1	585101662	KDYWKPDGSUFCTH-JTQLQIEISA-N	275.308	2.592	0	50	CFAA	
C=CC(=O)N1CCC[C@H](c2nc(CC)cs2)C1	791363796	NOILSCAKXMDAPL-JTQLQIEISA-N	250.367	2.598	0	50	CFAA	
Cc1nnc2ncc(-c3ccc(OC(C)C)cc3)cn12	1506417675	KOOXIBLGCDQBLS-UHFFFAOYSA-N	268.320	2.887	0	50	CFAA	
CSCC(=O)Nc1ccnn1[C@H](C)c1ccccc1	1506398356	LLLRTAVXEKWRMY-LLVKDONJSA-N	275.377	2.794	0	50	CFAA	
Ic1cccc([C@H]2CCCN2)c1	3732252	GOTZSBYCEAUXCK-SNVBAGLBSA-N	273.117	2.716	0	50	CFAA	in-vitro
CC(C)(CF)NC(=O)c1ccnc(-c2ccccc2)n1	1615590033	IADOERLPYIICCV-UHFFFAOYSA-N	273.311	2.622	0	50	CFAA	
O=C(Nc1cc(O)cc(C(=O)O)c1)OC1CCCC1	1615002007	USESCHJCRQGAIM-UHFFFAOYSA-N	265.265	2.582	0	50	CFAA	
O=C1C[C@H](NCc2ccccc2)CN1Cc1ccc(F)cc1	11839644	LSWMQNMDUSYDRA-KRWDZBQOSA-N	298.361	2.716	0	50	CFAA	
CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1	13326354	UCOYKVIQQZCLLH-UHFFFAOYSA-N	287.190	2.817	0	50	CFAA	
CCOc1ccc(CNC(=O)COc2ccccc2)cc1	13674137	OTFFXCAVGHMTKC-UHFFFAOYSA-N	285.343	2.781	0	50	CFAA	
C[C@H]1CN(CCCCOc2cccc(C=O)c2)C[C@@H](C)O1	16489055	IGDCSMWFIAUHNE-GASCZTMLSA-N	291.391	2.767	0	50	CFAA	
Fc1ccc(Cc2noc(-c3cn4cccnc4n3)n2)cc1	19228348	UDMPEUJJOHSBIV-UHFFFAOYSA-N	295.277	2.509	0	50	CFAA	
CCN1CCN(Cc2ccccc2Br)CC1	19537012	PHMGHASNRFVHIR-UHFFFAOYSA-N	283.213	2.587	0	50	CFAA	
c1ccc([C@@H]2CN(CCn3cccn3)C[C@H](C3CC3)O2)cc1	1857722208	RATYGTRETVEAOH-ZWKOTPCHSA-N	297.402	2.735	0	50	CFAA	
Cc1n[nH]cc1C(=O)N1CC[C@H](c2ccccc2)[C@H](C)C1	335749905	KBMHFRXIQSIAKP-DOMZBBRYSA-N	283.375	2.984	0	50	CFAA	
COCc1nc(C)cc(N[C@@H](C2CC2)[C@@H]2CCCCO2)n1	585091298	ZCCMYCKFEJDRJZ-BBRMVZONSA-N	291.395	2.691	0	50	CFAA	
Cc1cnc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)s1	6741913	ABFLIJUPYDSQAR-TVUZUIDESA-N	294.376	2.527	0	50	CFAA	
CN(C)[C@H]1CCCCN(Cc2ccc3nsnc3c2)C1	82126365	LCVSJVZQJBUAED-ZDUSSCGKSA-N	290.436	2.607	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)[C@H]1C[C@H]1C1CCCCC1	952875965	WLDMVGAQFBUFSC-KBPBESRZSA-N	275.396	2.859	0	50	CFAA	
CCc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1	97460	ADAHCQIFRMLCLK-UHFFFAOYSA-N	281.768	2.935	0	50	CFAA	
O=C(O)CCC(=O)Nc1cc(Cl)c(O)c(Cl)c1	467700	APIAQUZXQINRLM-UHFFFAOYSA-N	278.091	2.502	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nncs1	473473	ARUZWJBBJRTTOG-QMMMGPOBSA-N	297.767	2.906	0	50	CFAA	
c1ccc2[nH]c(CSc3ncnc4[nH]cnc34)nc2c1	1512581	KOCRKRFAPMWTSO-UHFFFAOYSA-N	282.332	2.522	0	50	CFAA	
CCCCN(CC)C(=O)c1ccccc1OC(C)=O	2734833	PXVABTMFNVJZBE-UHFFFAOYSA-N	263.337	2.874	0	50	CFAA	
COCCNCCOc1c(C)cccc1C(C)(C)C	3003261	FZUKMFMBUOLDDB-UHFFFAOYSA-N	265.397	2.907	0	50	CFAA	
CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1	4892107	KEFWQLVHNDTYSL-RAXLEYEMSA-N	284.340	2.884	0	50	CFAA	
O=C(O)c1c[nH]c2c(Cl)ccc(Cl)c2c1=O	6025495	HHFSLXPKUJQTQR-UHFFFAOYSA-N	258.060	2.533	0	50	CFAA	
CC[C@H](C)NC(=O)c1cc(Br)ccc1OC	6702560	ISVQPGCHZGQNPW-QMMMGPOBSA-N	286.169	2.986	0	50	CFAA	
CCCc1cc(-c2nc(CC(=O)O)cs2)ccn1	8733324	AHNMUQOPDXXTHV-UHFFFAOYSA-N	262.334	2.785	0	50	CFAA	
O=C(NC1CC1)c1ccc(CN2CCCCC2)cc1	9691170	JCRRHDSQLDEWKI-UHFFFAOYSA-N	258.365	2.565	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1	101815919	WVEUFKIBWKQDAC-TUVASFSCSA-N	279.339	2.697	0	50	CFAA	
Cc1noc(C)c1CCCN[C@@H]1[C@H]2CCO[C@@H]2C12CCC2	122170141	OQEPJQZUIAJTNH-OAGGEKHMSA-N	290.407	2.771	0	50	CFAA	
C[C@H](Cc1cn(CCCn2ccnc2)nn1)c1ccccc1	67542238	SNNBYKVVYVUFSD-OAHLLOKOSA-N	295.390	2.911	0	50	CFAA	
O=C(NCCOc1ccc(F)cc1)c1ccccc1	22479904	LVKQFEYLTODBGK-UHFFFAOYSA-N	259.280	2.635	0	50	CFAA	
Cc1cccc(-n2cnnc2Cc2cccnc2)c1	67954596	SGPVESORMPKZAR-UHFFFAOYSA-N	250.305	2.562	0	50	CFAA	
Cc1n[nH]c(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1	67965453	OBUTYFHALZKLOA-UHFFFAOYSA-N	287.270	2.747	0	50	CFAA	
Cc1csc(CN2CC3(CCOCC3)[C@@H]2C2CC2)n1	336387138	NSKYOBGPNBEFGM-AWEZNQCLSA-N	278.421	2.843	0	50	CFAA	
c1csc(CN2CCCC[C@H]2CCN2CCOCC2)c1	77374971	HKAWEEVFWZZFJA-HNNXBMFYSA-N	294.464	2.825	0	50	CFAA	
CC1(C)CCc2nc(NC(=O)Cc3ccon3)sc2C1	335234172	VULOBDBHKXEOTR-UHFFFAOYSA-N	291.376	2.827	0	50	CFAA	
C[C@@H](C(=O)N1CC2(CC2)C1)c1cn(C)c2ccccc12	335391349	RDJBREWJKLOCDJ-GFCCVEGCSA-N	268.360	2.904	0	50	CFAA	
Cc1ccccc1[C@@H]1CN(c2ncc(F)cn2)[C@@H](C)CO1	253425925	FGPCXURJOWTTIC-WFASDCNBSA-N	287.338	2.891	0	50	CFAA	
O=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(F)cc1	71753961	QVNPOGFQRDWTST-INIZCTEOSA-N	277.339	2.887	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)Cc2ccc(O)cc2)C1	77288059	QFNFOFMKJLNQQP-HNNXBMFYSA-N	291.391	2.600	0	50	CFAA	
c1cncc([C@@H]2CNCCN2Cc2coc3ccccc23)c1	261787865	KPLAGRPFMJSSMM-KRWDZBQOSA-N	293.370	2.974	0	50	CFAA	
O=C(O)c1cc(-c2ccc(F)cc2Br)[nH]n1	228788576	SHLREUFHAZAGAW-UHFFFAOYSA-N	285.072	2.677	0	50	CFAA	
Cc1c(Cn2cc(-c3cncnc3)nn2)oc2ccccc12	95352458	PTICJOPSIOLSMJ-UHFFFAOYSA-N	291.314	2.838	0	50	CFAA	
CCSC[C@H](C)NC1CCN(C(=O)C2CCCC2)CC1	534580392	DZBOVDWORKBREH-ZDUSSCGKSA-N	298.496	2.899	0	50	CFAA	
COCc1ccc(C(=O)NCc2nccn2C(C)C)s1	534584932	OVEJEVNLMPQQCQ-UHFFFAOYSA-N	293.392	2.602	0	50	CFAA	
CCOC(=O)c1oc2ccc(Cl)cc2c(=O)c1C	725328091	XMXMMZGUTSZWCT-UHFFFAOYSA-N	266.680	2.932	0	50	CFAA	
CN(C)C(=O)c1cncc(NC[C@H]2CC23CCCCC3)n1	823641923	DSSOCBNLSGUIBK-GFCCVEGCSA-N	288.395	2.561	0	50	CFAA	
COc1cccc(-c2cc(CNC3CCOCC3)on2)c1	584890553	APHVVRLPIRAUCC-UHFFFAOYSA-N	288.347	2.619	0	50	CFAA	
CC(C)(C)c1nc(C(=O)NCc2ccnc(F)c2)cs1	871003599	QJZHUXJLZVIXLZ-UHFFFAOYSA-N	293.367	2.905	0	50	CFAA	
CC[C@H]1[C@H](NC(=O)c2nc(C(C)C)cs2)[C@H]2CCO[C@@H]12	1565516314	FPBJPPUWOIVCER-LFSVMHDDSA-N	294.420	2.810	0	50	CFAA	
C[C@H]1CC=CC[C@H]1COC(=O)c1ccnc2[nH]ncc12	1875358455	WXGVEQDHSJRLHK-QWRGUYRKSA-N	271.320	2.717	0	50	CFAA	
CC(C)c1ccccc1CNC(=O)[C@@]1(O)C[C@H]2CC[C@H]1C2	1875353678	BWMSBQUBFDLMKK-DHSIGJKJSA-N	287.403	2.977	0	50	CFAA	
CCC(CC)(C(=O)NCC1CC(N)C1)c1ccccc1	877319517	ZGEWJIFMCIMBMB-UHFFFAOYSA-N	274.408	2.598	0	50	CFAA	
CC(C)=CCN1CCC(CNC(=O)C2CCCC2)CC1	952986397	FLINYZBCJMBMGD-UHFFFAOYSA-N	278.440	2.971	0	50	CFAA	
C[C@H](c1ccc(Cl)cc1)N(C)CCn1cncn1	244811745	SKLFVVGIOAEICC-LLVKDONJSA-N	264.760	2.625	0	50	CFAA	
CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1	1775937628	ILENSZIBAAQNCZ-SNVBAGLBSA-N	258.243	2.902	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)c2ccccc21	76914678	MVCIMEGPCAVHOK-SNVBAGLBSA-N	263.293	2.610	0	50	CFAA	in-vitro
COC(=O)CCN(C(=O)c1ccccn1)c1ccccc1C	185910061	NYWVBTWFUNTGRJ-UHFFFAOYSA-N	298.342	2.600	0	50	CFAA	
CC[C@](C)(O)COc1cccc(Oc2ccncn2)c1	408514245	CLRGQISDCLTYET-HNNXBMFYSA-N	274.320	2.809	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@@H]1C[C@H]1c1cncn1C	408522355	HYICQXWCNSRLEO-ZIAGYGMSSA-N	277.412	2.952	0	50	CFAA	
CCn1ccc(CN[C@H]2CCc3c(cccc3OC)C2)n1	414199490	AIFVDHXAOTWHBZ-AWEZNQCLSA-N	285.391	2.559	0	50	CFAA	
CC[C@H](c1ccc(F)cc1)N1CC[C@@H](C(=O)O)C1	226444986	RYFHZWZYYKJACE-DGCLKSJQSA-N	251.301	2.683	0	50	CFAA	
CC(=O)N1CC(=O)Nc2cc(C)ccc2[C@H]1c1ccccc1	170618413	DZOROISMGWHICE-GOSISDBHSA-N	294.354	2.885	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)c1cnc2ccccc2n1	1506396772	XUFSIYKQLCETBS-UHFFFAOYSA-N	295.346	2.797	0	50	CFAA	
O=C(O)[C@H]1C[C@]12CCc1cc(Br)ccc12	127870164	YAAQTJRXJDFALA-PWSUYJOCSA-N	267.122	2.738	0	50	CFAA	in-vitro
Cc1ncc(Cl)c(N2CCC[C@H](Cn3ccnc3)C2)n1	1704303969	DWHXJDYGLTVAMH-GFCCVEGCSA-N	291.786	2.552	0	50	CFAA	
CC1(C)CN(C(=O)c2oc3ccccc3c2Cl)C[C@H]1O	1615047030	YRPNPKHBQMUQFG-LLVKDONJSA-N	293.750	2.929	0	50	CFAA	
COc1nscc1[C@@H](C)NCc1ccnc(C)c1	1615590398	OENWHSLTKLUEGY-SNVBAGLBSA-N	263.366	2.706	0	50	CFAA	
CC1(C)CC[C@@H](C(=O)N[C@H]2CCC23CCCC3)O1	336545287	IAJVCZSKAFJYBW-RYUDHWBXSA-N	251.370	2.783	0	50	CFAA	
CC(C)NC(=O)CN[C@@H](C)C1(c2ccccc2)CCC1	1616035782	HJNXIQJTRUWWHT-AWEZNQCLSA-N	274.408	2.611	0	50	CFAA	
Cc1nc2[nH]c(SCc3ccccc3)nc(=O)c2nc1C	145226422	AXKBCPRRPDALHV-UHFFFAOYSA-N	298.371	2.622	0	50	CFAA	
COCc1noc(-c2sc([C@@H]3CCCOC3)nc2C)n1	366563156	XNGZEQPWJOHZLW-SECBINFHSA-N	295.364	2.542	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)Nc1ccc3c(c1)OCO3)C2	1775984339	PLICWPGGNLDLJR-BONVTDFDSA-N	274.320	2.679	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@H](C3(O)CC3)C2)n1C(F)F	1772806762	DIPXFFMUSMCQPZ-NSHDSACASA-N	298.333	2.569	0	50	CFAA	
Cc1oc(-c2ccsc2)nc1CN(CCO)C(C)C	12076676	IQMZPXJSQTUWSV-UHFFFAOYSA-N	280.393	2.914	0	50	CFAA	
CC(C)(C)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1	12864880	XZKXPTJTFCDKLX-UHFFFAOYSA-N	294.439	2.674	0	50	CFAA	
O=C1C[C@@H](NC2CCCC2)C(=O)N1c1ccc(Cl)cc1	18093571	YOXSBUBHYQJYRR-CYBMUJFWSA-N	292.766	2.504	0	50	CFAA	
Cc1csc(CNC(=O)CSc2nc(C)cs2)n1	19800390	OYIXYEWZKWQNCT-UHFFFAOYSA-N	299.446	2.625	0	50	CFAA	
Cc1cc(C)c2c(NC(=O)C[C@H]3C=CCC3)n[nH]c2n1	1875250179	DKIJFYWIBFYZBP-NSHDSACASA-N	270.336	2.870	0	50	CFAA	
Cc1cc(C(=O)N[C@H](CC2CCCCC2)C(=O)O)ccn1	314466449	IRUAEHSOOOLZOM-CQSZACIVSA-N	290.363	2.543	0	50	CFAA	
COC(=O)c1ccc(C(=O)NC2CCCCC2)cc1	8202654	MKPYUKXWEWMAOM-UHFFFAOYSA-N	261.321	2.536	0	50	CFAA	in-vitro
CNc1ccccc1C(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C	332495714	YWVTVHRGYMVFDF-CZUORRHYSA-N	276.380	2.662	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)NC1CCCC1	11636441	DKHDOIWOQKNSDD-LLVKDONJSA-N	263.337	2.521	0	50	CFAA	
Cc1ccc2c(c1)O[C@@H](C)CN2Cc1ccc(C(N)=O)cc1	242164633	WWPHLJXCGZGMBF-ZDUSSCGKSA-N	296.370	2.881	0	50	CFAA	
COc1ccc(NC(=O)[C@H](C)c2ccccc2)cn1	163805229	CWVFGGJBNXEOSJ-LLVKDONJSA-N	256.305	2.832	0	50	CFAA	
Cc1cc(F)ccc1[C@H](C)NC(=O)c1nc(C2CC2)no1	902968747	STUDIYCEAUUCPP-VIFPVBQESA-N	289.310	2.886	0	50	CFAA	
C[C@]1(O)CCOC2(CCN(Cc3ccccc3F)CC2)C1	1704297506	BGDROLIDVXEWPU-INIZCTEOSA-N	293.382	2.722	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1c(Cl)cccc1Cl	60734	CTPSAXXGNGAPMK-MRVPVSSYSA-N	274.147	2.902	0	50	CFAA	
CCC[C@@H]1CN(Cc2ccc3cn[nH]c3c2)CCO1	128163040	PJGXYQPTCOZFMR-CQSZACIVSA-N	259.353	2.564	0	50	CFAA	
O=C(O)CCc1cccc(NC(=O)C2CC(F)(F)C2)c1	262531420	PQCAJYSHVICXJM-UHFFFAOYSA-N	283.274	2.688	0	50	CFAA	
Cc1nc(NC(=O)NCC2CC2)ccc1Br	162555937	IJCLVRILBBIRKA-UHFFFAOYSA-N	284.157	2.684	0	50	CFAA	
COc1cccc(OCCNC(=O)c2cccs2)c1	46736449	AWQZAELKJOYVLC-UHFFFAOYSA-N	277.345	2.566	0	50	CFAA	
Cc1noc(C)c1CN[C@@H](C)COc1ccccc1	65396601	WRNMNIFYNHVZEZ-NSHDSACASA-N	260.337	2.849	0	50	CFAA	
CCCc1nnc(NC[C@@H](C(C)C)N2CCCC2)o1	95381872	QJULXAPQCRYJIZ-LBPRGKRZSA-N	266.389	2.554	0	50	CFAA	
CC(C)COCCN1CCC[C@@H](N2CCCC2)CC1	369513039	YSAKHPGHTQMIIM-MRXNPFEDSA-N	268.445	2.609	0	50	CFAA	
Cc1cc(C)c(NC(=O)[C@@H](C)Sc2ncn[nH]2)c(C)c1	450621	ZJBRNRGWYSMSDA-LLVKDONJSA-N	290.392	2.849	0	50	CFAA	
COCCC1(CN[C@@H]2C[C@H](O)c3ccccc32)CCC1	2325756234	AHLYAAHKQOCAOE-CVEARBPZSA-N	275.392	2.961	0	50	CFAA	
Fc1cccc2[nH]c(=N[C@@H]3CC[C@@H]4CNCC[C@H]4C3)oc12	2325777172	JKOJOUVZTHTXHI-QJPTWQEYSA-N	289.354	2.579	0	50	CFAA	
CCSc1nnc(NC(=O)c2ccccc2)s1	175554	MVWNQSFZOZVVGA-UHFFFAOYSA-N	265.363	2.902	0	50	CFAA	
Cc1cc(NC(=O)CCC(=O)O)ccc1Br	402018	NXHSHBAWGBSTDX-UHFFFAOYSA-N	286.125	2.561	0	50	CFAA	
O=C(c1cnn(-c2ccccc2)c1)c1cc(F)ccc1O	404053	LUIKVPFJGVQNCR-UHFFFAOYSA-N	282.274	2.948	0	50	CFAA	
COC(=O)[C@H]1CCc2c(ccc3ccccc23)[C@@H]1C(=O)OC	404538	AGGHISPSFBTPSS-HOTGVXAUSA-N	298.338	2.832	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccc2nccnc2c1	410736	GNNSEIBZYGBRLS-UHFFFAOYSA-N	293.282	2.611	0	50	CFAA	
COc1ccccc1C(=O)NC(=S)Nc1ccccc1	445694	JOTKGXUMKVWRON-UHFFFAOYSA-N	286.356	2.822	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCO2)c(Br)c1	483568	DVKIUMCLJWFBTE-LLVKDONJSA-N	284.153	2.875	0	50	CFAA	
CCOC(=O)N1CCC(N2CCc3ccccc3C2)CC1	757734	YVJANLDBNAZYHP-UHFFFAOYSA-N	288.391	2.666	0	50	CFAA	
C[C@H](Sc1nc2cc(Cl)ccc2[nH]1)C(=O)O	1596752	CIWRHZVULSVWEX-YFKPBYRVSA-N	256.714	2.782	0	50	CFAA	
CCCCN1C(=O)C[C@@H](Nc2ccc(CC)cc2)C1=O	2877047	AKJMHPBPLSALRC-CQSZACIVSA-N	274.364	2.589	0	50	CFAA	
ClC(Cl)(Cl)c1nc(-c2ccccn2)no1	4690590	BTAMWUHAAIDZPC-UHFFFAOYSA-N	264.499	2.958	0	50	CFAA	
CCCNS(=O)(=O)c1cc(C)c(Cl)cc1C	6726765	YPEJBJKEPOSHDE-UHFFFAOYSA-N	261.774	2.645	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2ccccc2C)CC1=O	9194245	VCJIIVLYJVIWQI-CYBMUJFWSA-N	274.364	2.582	0	50	CFAA	
CN1[C@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2	100003677	ZNRGQMMCGHDTEI-RYUDHWBXSA-N	284.359	2.950	0	50	CFAA	biogenic,world
C[C@H]1CN(C(=O)c2cc3ccccc3cc2O)CCCO1	61933745	IDYCEFXRVFHQBG-LBPRGKRZSA-N	285.343	2.796	0	50	CFAA	
Cc1ccc(Cl)c(OCCCCN2CCNCC2)c1	20272137	ULOTVLOQLZWEOI-UHFFFAOYSA-N	282.815	2.713	0	50	CFAA	
COC[C@H]1CCN(Cc2ccc3cccc(OC)c3n2)C1	215957598	DFZMJJJXTMTPDO-ZDUSSCGKSA-N	286.375	2.712	0	50	CFAA	
Clc1cc(I)cnc1Cl	21981782	XSHFSZAXOOQKQS-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	
OC1CCN(c2ccnc(-c3ccc4[nH]ccc4c3)n2)CC1	67690604	GVACOVINYCZGDU-UHFFFAOYSA-N	294.358	2.586	0	50	CFAA	
CC(C)n1cnnc1SC[C@H](O)CC1CCCC1	170608264	YBXYPFGFCABIQW-GFCCVEGCSA-N	269.414	2.892	0	50	CFAA	
COc1cccc2c1OC[C@@H](NCc1cc(C)c(C)o1)C2	39388174	MUMWNQKOTCQDPD-AWEZNQCLSA-N	287.359	2.998	0	50	CFAA	
O=C(CNc1ccc(C2CC2)c(F)c1)N1CCCC1	252501296	UDOONOUBVVJLEV-UHFFFAOYSA-N	262.328	2.737	0	50	CFAA	
CCOC(=O)c1c(Cl)nc(Cl)c(N)c1Cl	52688	MMHAGJSUQVPGPW-UHFFFAOYSA-N	269.515	2.801	0	50	CFAA	
CCCCN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1cccs1	5596584	AJRPBGRDGWLDOI-ZWNOBZJWSA-N	281.377	2.913	0	50	CFAA	
CCc1noc(-c2ccc(NC(=O)C3CC3)cc2)n1	35476569	YPSCWSPZAAITDQ-UHFFFAOYSA-N	257.293	2.648	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3ccon3)cc2)c1C	360937349	JVZXMCYNFKGHRZ-UHFFFAOYSA-N	282.303	2.729	0	50	CFAA	
Cc1nc([C@H]2CCCN(Cc3ccsc3)C2)cc(=O)[nH]1	72171463	KJGWLHNGRXQEJB-ZDUSSCGKSA-N	289.404	2.519	0	50	CFAA	
COc1ccc(OC[C@@H](C)NC(=O)C(C)(C)C)cc1	72119379	YPCFGCJOVXNLIP-LLVKDONJSA-N	265.353	2.625	0	50	CFAA	
CCc1ccc(CN[C@@H]2COc3c(cccc3OC)C2)o1	39364416	FRZCHKWBUJHZEP-ZDUSSCGKSA-N	287.359	2.944	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(CO)o1)c1nc(C)c(C)s1	71764808	IZBCFHPOEGTQHG-NSHDSACASA-N	294.376	2.726	0	50	CFAA	
CN(C)c1ccc(NC(=O)CCCC(=O)O)cc1Cl	37788865	XMQZBWCFKVTMIP-UHFFFAOYSA-N	284.743	2.599	0	50	CFAA	
Cc1ccc([C@@H](NC(=O)C2(N)CC2)c2ccccc2)cc1	71753717	DPAKLVVINCWSLE-INIZCTEOSA-N	280.371	2.692	0	50	CFAA	
Cn1ncc2c(N)nc(-c3cccc4ccccc34)nc21	215818322	XMKJXDNPTAUGPP-UHFFFAOYSA-N	275.315	2.766	0	50	CFAA	
Cc1nn(C)c2ncnc(N3CCCCCCCC3)c12	72459192	PHHBUJXSFVNEAF-UHFFFAOYSA-N	273.384	2.832	0	50	CFAA	
COc1ccc(Cc2noc([C@@H]3OCC[C@@H]3C)n2)cc1	128731975	CGQJTNWSZYDOAD-IINYFYTJSA-N	274.320	2.767	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cccnc2)C1	45221758	YPYXIMNGQKQNSF-AWEZNQCLSA-N	291.395	2.571	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)c1cccc(F)c1	223902576	RVCTVQBLMMEFDJ-UHFFFAOYSA-N	289.354	2.870	0	50	CFAA	
Cc1cnccc1CNC(=O)c1ccccc1N1CCCC1	220140835	QZKLNXFBJGVUON-UHFFFAOYSA-N	295.386	2.920	0	50	CFAA	
Fc1cnc(-c2cc3ccccc3o2)nc1N1CCOCC1	97711638	URKRADKRAWKVBA-UHFFFAOYSA-N	299.305	2.866	0	50	CFAA	
c1ccc(COCCCc2nc(-c3cccnn3)no2)cc1	91872827	ZMNSBFBJZNFFCE-UHFFFAOYSA-N	296.330	2.676	0	50	CFAA	
COc1cccc(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)c1	238855936	UGOAGCAVPCSLHF-RBSFLKMASA-N	293.407	2.698	0	50	CFAA	
COc1cccnc1C[C@@H]1CC(=O)N(c2ccccc2)C1	244795709	RMFABHSHVIOQNH-CYBMUJFWSA-N	282.343	2.686	0	50	CFAA	
Cc1cnc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)cn1	245284689	UAHZPHONPHPMLM-CORIIIEPSA-N	273.380	2.826	0	50	CFAA	
O=C(c1cc2n(n1)CCC2)N1CC2(CC2)c2ccccc21	295951548	UJAVCVDOSRQQCG-UHFFFAOYSA-N	279.343	2.521	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(Cl)cn1C)c1cccnc1	534589958	MPUXZWBSDRVVSM-GFCCVEGCSA-N	277.755	2.955	0	50	CFAA	
COc1ccccc1CNc1cnc2c(c1)COCC2	361130793	ZZEJYHLEIYKNJJ-UHFFFAOYSA-N	270.332	2.775	0	50	CFAA	
CCN(Cc1cnc(OC)nc1)Cc1ccccc1OC	823082060	LPLOGVFLHJTNDT-UHFFFAOYSA-N	287.363	2.516	0	50	CFAA	
CC1=C(c2ccccc2)[C@H]1C(=O)NCc1cncn1C1CC1	670444444	YWWJXBVWLJZOLE-KRWDZBQOSA-N	293.370	2.938	0	50	CFAA	
CCCOC[C@@H]1CCN(c2cnc3ccccc3n2)C1	670444346	KGIWPNFESUIGHL-CYBMUJFWSA-N	271.364	2.883	0	50	CFAA	
COC(=O)c1ccc(/C=C/Br)cc1F	685964576	NLPGOZNMLBDSCC-SNAWJCMRSA-N	259.074	2.978	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1C(F)(F)F	86016347	RSFRBHIRISNXIK-QMMMGPOBSA-N	267.247	2.517	0	50	CFAA	in-vitro
Cc1cc(C(=O)N[C@@H](CO)c2sccc2C)cc(C)n1	1466340534	OEHQLSCQACYJHN-ZDUSSCGKSA-N	290.388	2.532	0	50	CFAA	
O=C1CCc2cc(OCc3nc(C4CC4)no3)ccc21	186851407	JLPQODPISKMRBD-UHFFFAOYSA-N	270.288	2.655	0	50	CFAA	
O=C(CCc1ccc(O)cc1)NC[C@@H]1CC=CCC1	170595337	DLCWTGFSHTYZBI-CQSZACIVSA-N	259.349	2.797	0	50	CFAA	
Cc1cc(C)n(C[C@@H](O)COCc2ccc(Cl)cc2)n1	191385441	MDQOSZSLTDOWEK-OAHLLOKOSA-N	294.782	2.731	0	50	CFAA	
O=C(O)c1ccc(N2CC[C@H](Cc3ccccc3)C2)nc1	647450160	CKUJCXJRKQCCII-CQSZACIVSA-N	282.343	2.849	0	50	CFAA	
Cc1c([C@@H](NCc2nnn(C)n2)C(C)C)oc2ccccc12	193476347	HIWDUTOYPJFNLP-HNNXBMFYSA-N	299.378	2.752	0	50	CFAA	
CCCCCOCC(=O)N1CCC[C@H]1C(F)(F)F	585127497	BQMNTBOYLRYFPN-JTQLQIEISA-N	267.291	2.747	0	50	CFAA	
CCOc1nc(C(=O)Nc2c(C)cccc2C)co1	680360308	GPQFNYMVRICVBB-UHFFFAOYSA-N	260.293	2.942	0	50	CFAA	
O=C(c1cn2c(n1)CCCC2)N1CC(Cc2ccccc2)C1	799718796	OHACZDXOUGKZIF-UHFFFAOYSA-N	295.386	2.534	0	50	CFAA	
Cc1scc(C(=O)NC2(CC(N)=O)CCCCC2)c1C	1615058680	UOEXXQSUBUHMCH-UHFFFAOYSA-N	294.420	2.673	0	50	CFAA	
CC(C)OCCNc1ncc(F)cc1Br	1615572505	VQYGKXDFJXKULV-UHFFFAOYSA-N	277.137	2.820	0	50	CFAA	
C[C@H](CO)n1ccnc1-c1c(F)cccc1Cl	1875248807	PHMTZERQRZBHDI-MRVPVSSYSA-N	254.692	2.896	0	50	CFAA	
O=C(N[C@H]1CCSC1)NC1(C2CCC2)CCC1	334575606	MHHLSSQYRJONQT-NSHDSACASA-N	254.399	2.514	0	50	CFAA	
CCC[C@H]1C=CCN1C(=O)c1c(C)cc(C)nc1O	1857707427	RQWBFMFKSGGBFH-LBPRGKRZSA-N	260.337	2.585	0	50	CFAA	
C[C@@H]1Cc2cc(CNc3ncnc4cc[nH]c34)ccc2O1	1772815257	NFQMIQKOUDZWOI-SNVBAGLBSA-N	280.331	2.893	0	50	CFAA	
Fc1ccc(N[C@@H]2CN3CCC2CC3)cc1Cl	5092883	AZGGOYGOOAEGFN-CYBMUJFWSA-N	254.736	2.985	0	50	CFAA	
O=C(NCCCn1ccnc1)c1csc2c1CCCC2	16400560	PJJPHIYSMPODQL-UHFFFAOYSA-N	289.404	2.644	0	50	CFAA	
COCCn1c(-c2ccc(OC)cc2)cc(C(=O)O)c1C	16578574	QMDHQGWOYLNPAX-UHFFFAOYSA-N	289.331	2.817	0	50	CFAA	
CC(C)CC(=O)N1C[C@@H](C)N(C(=O)CC(C)C)C[C@@H]1C	18129528	FPTPOORYGGKFSS-OKILXGFUSA-N	282.428	2.526	0	50	CFAA	
CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2	19594742	KMMOBCXLHOOSGS-UHFFFAOYSA-N	269.348	2.822	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)[C@@H]2CC=CCC2)cc1F	263192646	LLWXPGUGYGOZND-SNVBAGLBSA-N	277.295	2.748	0	50	CFAA	
C[C@H]1CNCCN1C(=O)c1cc(F)c(Cl)cc1Cl	126343325	WZODGPHVHJZUIH-ZETCQYMHSA-N	291.153	2.566	0	50	CFAA	
COCC(C)(C)C(=O)N1CCC[C@H](c2ccncc2)CC1	952994518	QCYDSYQLYJGSEO-AWEZNQCLSA-N	290.407	2.850	0	50	CFAA	
c1cc2c[nH]nc2cc1NCc1nc2c([nH]1)CCCC2	1875283999	INKWJWNJIKAOFL-UHFFFAOYSA-N	267.336	2.777	0	50	CFAA	
C=CC(=O)N[C@@H]1C[C@@H]1Cc1ccc(C(F)(F)F)cc1	1776000291	PCOMQORPWRCVDL-CMPLNLGQSA-N	269.266	2.939	0	50	CFAA	
c1ccc2c(c1)CC(Nc1ccc3c(c1)OCO3)C2	23549762	ULPZXMHGSKPSIC-UHFFFAOYSA-N	253.301	2.995	0	50	CFAA	
Cc1ccc(SCCN(C)CCn2cccn2)cc1	299798078	UTACJDHFEVAFCG-UHFFFAOYSA-N	275.421	2.916	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(C(=O)C2CCCCC2)C1	336232437	YRVZQFNNYBNOEO-ZDUSSCGKSA-N	253.386	2.576	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccccc3Cl)C[C@@H]2C1	1775982126	QPPQGJKBCOZBSF-ITGUQSILSA-N	251.757	2.543	0	50	CFAA	
Cc1nc(C(=O)Nc2ccc(-n3cccn3)cc2)cs1	2325723482	JBWKLAGFICFBPE-UHFFFAOYSA-N	284.344	2.890	0	50	CFAA	
COc1cc(C(=O)Cc2ccccc2)c(O)cc1O	4245147	KHQBUXVQVFVJTF-UHFFFAOYSA-N	258.273	2.532	0	50	CFAA	biogenic,in-vitro
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nccs2)C1	6727026	DYZZNFOVUNRJNW-VHSXEESVSA-N	280.349	2.529	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](CO)c1ccccc1[C@@H]2CO	6924154	PVSZDJBTZKGKGF-IRXDYDNUSA-N	254.329	2.557	0	50	CFAA	
Cc1ccc(OCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c(C)c1	106237560	VYSRXURWVIGCNU-SOUVJXGZSA-N	273.376	2.987	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1c(F)cccc1F	55291822	IRXMFPKQOKPSBD-CQSZACIVSA-N	283.318	2.882	0	50	CFAA	
CN(C[C@H]1CC[C@H](C(=O)O)CC1)C(=O)OC(C)(C)C	100117727	HCDBMQKQNARMBU-PHIMTYICSA-N	271.357	2.744	0	50	CFAA	
CC(C)c1ccc(C(=O)N(C)C[C@H]2CCCN2C)cc1	421706808	VTAYQNKOBQLONP-MRXNPFEDSA-N	274.408	2.976	0	50	CFAA	
Cc1nc(CN(C)Cc2cc(C)c(C)cc2C)no1	65434383	ITKCRBKWBJOLFT-UHFFFAOYSA-N	259.353	2.935	0	50	CFAA	
O=C(O)c1ccc(Br)c(Cl)c1F	67801466	KPMQBAAFCDKHGV-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CCC(=O)[C@@H](C)[C@@H]21	252426445	BXRGGUXPWTWACZ-ZOLNSGOUSA-N	250.338	2.579	0	50	CFAA	endogenous,in-man
C[C@@H]1CC(=O)N(Cc2ccccc2)c2ccccc2N1C=O	268921	MDXBSLZCDBUPGB-CQSZACIVSA-N	294.354	2.975	0	50	CFAA	
CC(C)(C)CN1CCN(CC2CCCCC2)[C@H](CCO)C1	39509390	OGYSBXYIQUDCJG-QGZVFWFLSA-N	296.499	2.981	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C(=O)NCCC(C)C)no1	35511413	PEODSPJEZXKEET-ZDUSSCGKSA-N	265.357	2.876	0	50	CFAA	
Cc1cc(NCCCCN2CCCC2)n2nc(C)cc2n1	72420376	IRLBDIJGVRBCEJ-UHFFFAOYSA-N	287.411	2.634	0	50	CFAA	
c1ccc(COC2CCN(Cc3ccoc3)CC2)nc1	215656100	WACRTHLHAVFOHP-UHFFFAOYSA-N	272.348	2.856	0	50	CFAA	
FC(F)(F)c1ccc(N2CCC[C@@H](c3nc[nH]n3)C2)nc1	371269527	AECKLWWYVAPFHF-SECBINFHSA-N	297.284	2.603	0	50	CFAA	
CCc1cc([C@H]2CCCN2C(=O)NCC(C)C)on1	35511512	VDOHOYNCUDULGB-GFCCVEGCSA-N	265.357	2.740	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)C23CCCN2CCC3)cc1F	377989156	HNPACZCJNNVTJQ-ZDUSSCGKSA-N	290.382	2.940	0	50	CFAA	
CC(C)c1nccn1[C@@H](C)C(=O)N1CC(c2ccncc2)C1	72161720	CSUMGSBNKUUYMQ-ZDUSSCGKSA-N	298.390	2.589	0	50	CFAA	
CCOc1ncccc1Cn1ccnc1-c1ccccn1	77437378	VADJVGFFQIANBS-UHFFFAOYSA-N	280.331	2.787	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1C[C@H]1C	241368033	MJLROFHDLVRKDL-NTZNESFSSA-N	274.364	2.809	0	50	CFAA	
COC(=O)c1ccc2cccnc2c1Br	242701458	WENZCWBCQJOZCH-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
COc1ccccc1-c1nn2cnnc2c2ccccc12	426667095	POQGWDGSYQUVNV-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
CC(C)(C)SCCNc1cc(C2CC(N)C2)ncn1	220461944	SOAJGICRCCEAHP-UHFFFAOYSA-N	280.441	2.625	0	50	CFAA	
Cc1cc(C(=O)NCc2nc3ccccc3o2)c(C)n1C	223631782	MOKSREZYDYOSGZ-UHFFFAOYSA-N	283.331	2.713	0	50	CFAA	
C[C@H]1C[C@@H](NC(=O)CC[C@@H](C)c2ccccc2)c2ncnn21	617442873	RURGEDRAEOICBM-VNHYZAJKSA-N	298.390	2.984	0	50	CFAA	
CN(C)c1nccnc1-c1ccc(-c2ccnn2C)cc1	426441741	HOALHHYBSXPDTF-UHFFFAOYSA-N	279.347	2.610	0	50	CFAA	
COc1cc(C)cc(-c2cccc(F)c2C(N)=O)c1OC	96152093	YPENDWHZODPJOV-UHFFFAOYSA-N	289.306	2.917	0	50	CFAA	
Cc1nccnc1N1CCO[C@@H](CCc2ccccc2)C1	291019456	XJPGJTIKDQBDNH-INIZCTEOSA-N	283.375	2.623	0	50	CFAA	
O=Cc1c(F)cccc1-n1cc(Br)cn1	236256393	BSPCXSDGWKFKAT-UHFFFAOYSA-N	269.073	2.586	0	50	CFAA	
Cc1ccc(C2(C(=O)N3CC[C@](C)(O)[C@H](C)C3)CC2)cc1	91877101	GQFXPXPPFKBSSL-PBHICJAKSA-N	287.403	2.646	0	50	CFAA	
CCn1nc(CC(C)C)cc1-c1nc([C@@H]2CCOC2)no1	96133813	UKWUUZAUMUERMM-LLVKDONJSA-N	290.367	2.655	0	50	CFAA	
O=C(NCc1ccc(-c2ccccc2)o1)[C@@H]1CCOC1	346027072	XLKKDIHYBWTCRJ-CYBMUJFWSA-N	271.316	2.599	0	50	CFAA	
O=C(O)C[C@H]1CCCN(C(=O)c2c(F)cccc2F)CC1	299741499	FIUULENJWHKPID-JTQLQIEISA-N	297.301	2.682	0	50	CFAA	
Clc1cccc(N2CC[C@H](CNC3CCOCC3)C2)c1	534676954	NUJWMKWMYDPTDY-CYBMUJFWSA-N	294.826	2.935	0	50	CFAA	
O=C(NCCc1cccnc1)c1ccc2c(c1O)CCCC2	184961773	ZWQRNNIZAQFMCK-UHFFFAOYSA-N	296.370	2.639	0	50	CFAA	
CCN(C)C1(CNC(=O)c2cc(O)ccc2F)CCCC1	534676264	NYGSHRAZPXJPPJ-UHFFFAOYSA-N	294.370	2.526	0	50	CFAA	
Cc1cc2nc(CCC(=O)NC3CCC3)[nH]c2cc1C	299771933	XYIOEUGJZSDYIK-UHFFFAOYSA-N	271.364	2.781	0	50	CFAA	
COc1cc(C(=O)N[C@@H](C)C2=CCCCC2)ccn1	824852005	MYNUCISRCUMRKG-NSHDSACASA-N	260.337	2.709	0	50	CFAA	
CC[C@H](C)NC(=O)NCc1cc2cc(OC)ccc2[nH]1	822635481	WPZPZAXVPUAKHJ-JTQLQIEISA-N	275.352	2.774	0	50	CFAA	
CC(C)N(C)c1ccc(/C=C/c2cnc(C(=O)O)cn2)cn1	585135950	KBJXFJCZUHHLOJ-GQCTYLIASA-N	298.346	2.585	0	50	CFAA	
Cc1nnsc1CS(=O)(=O)c1ccc(C(C)C)cc1	585136770	RVQGVFWXPODNFB-UHFFFAOYSA-N	296.417	2.944	0	50	CFAA	
Cn1cc(Cl)cc1C(=O)NCCCC[C@H]1CCCO1	670473500	TVUMGXUXYHVPAS-LBPRGKRZSA-N	284.787	2.758	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2C[C@@H]3CCCC[C@H]3C2)cc1	238002766	XZCXDTDVBBUPLU-KBPBESRZSA-N	273.332	2.647	0	50	CFAA	
CCCn1nc(C)nc1-c1c(C)nn2c(C)cc(C)nc12	952862760	QIORCJLPYCTPNE-UHFFFAOYSA-N	284.367	2.631	0	50	CFAA	
Brc1ccc2c(c1)NCC21CCOCC1	71654948	HJBDQOZMIJOABX-UHFFFAOYSA-N	268.154	2.923	0	50	CFAA	in-vitro
Cc1noc([C@H]2CCCN(c3ccnc(C(C)C)n3)C2)n1	301174190	FMRILOWUCVWDCX-LBPRGKRZSA-N	287.367	2.675	0	50	CFAA	
Cc1csc2c(=O)n(Cc3cnoc3C3CC3)cnc12	278691713	IUDBOWOJWNVIBP-UHFFFAOYSA-N	287.344	2.680	0	50	CFAA	
CCc1ccc(CN2C(=O)N[C@@H](C(C)(C)C)C2=O)s1	170592495	JPTSPKSSONMPBU-LLVKDONJSA-N	280.393	2.777	0	50	CFAA	
Cc1nnc(CN2CCN(C3CC3)c3c(C)cccc32)o1	187746668	FFKIFKIBXYNSKR-UHFFFAOYSA-N	284.363	2.675	0	50	CFAA	
C[C@H](c1cnn(C)c1)c1nc([C@H]2CC2(Cl)Cl)no1	585120539	UPNLVXNOCMMPKE-HTRCEHHLSA-N	287.150	2.616	0	50	CFAA	
O=C(Cc1cccc(C(F)(F)F)c1)NCCc1cnoc1	640717041	ULDQUVXRCZEIKY-UHFFFAOYSA-N	298.264	2.595	0	50	CFAA	
Cc1ccc(CNC[C@H]2CC[C@@H](O)C2)cc1Cl	195451133	VPHYCYZOQVJNSP-WCQYABFASA-N	253.773	2.899	0	50	CFAA	
CCCc1nc(C)cc(N[C@H]2CCC[C@@H]2N(C)C)n1	1615746784	XRACOLVSSODBHG-STQMWFEESA-N	262.401	2.632	0	50	CFAA	
Cn1c(CO)nnc1SC[C@H]1CCC=CCCC1	1616034393	DQDHZUNSHUQBNK-NSHDSACASA-N	267.398	2.536	0	50	CFAA	
CCc1c(C)noc1NC(=O)CCOc1ccccc1	1506419160	YYXMESSUYCPZNX-UHFFFAOYSA-N	274.320	2.953	0	50	CFAA	
Cn1ncc2c(N)nc(-c3cc4ccccc4s3)nc21	1506408184	CECHAYWJHLVUHG-UHFFFAOYSA-N	281.344	2.827	0	50	CFAA	
COc1cccc(C=O)c1OC(=O)c1ccccc1F	313157	UEJNMWBYLIQSCA-UHFFFAOYSA-N	274.247	2.866	0	50	CFAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3ccccc3)C[C@H]2C1	1529190450	JHIQZASKUFWJBB-WNKDZCFJSA-N	286.419	2.877	0	50	CFAA	
COC(=O)c1ccc2nc(Cl)c(Cl)nc2c1	34156883	ZLWYANCDEVPWLW-UHFFFAOYSA-N	257.076	2.723	0	50	CFAA	in-vitro
Oc1nc2cccc(-c3nccc(C(F)(F)F)n3)c2[nH]1	1857715098	BFOBFUAGUGKRBH-UHFFFAOYSA-N	280.209	2.744	0	50	CFAA	
Cc1cnc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)cn1	1772804853	GAJBSVDZQLRLOO-LBPRGKRZSA-N	292.342	2.961	0	50	CFAA	
O=C(CC[C@H]1CCCN(Cc2ccoc2)C1)NC1CC1	11843700	HSJIEFVNPYZTFV-CYBMUJFWSA-N	276.380	2.550	0	50	CFAA	
CCCc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1	17781478	AZGBAQBGYSVSQV-UHFFFAOYSA-N	267.332	2.951	0	50	CFAA	
CCOC(=O)CC(=O)c1ccc(Br)cc1F	19045559	GVLMOVPIFSXARB-UHFFFAOYSA-N	289.100	2.724	0	50	CFAA	
CC(C)(C)[C@@H]1C[C@@H](NC(=O)N[C@@H]2CC=CCC2)CCO1	408031431	UGXMWDDFPCPIIE-RDBSUJKOSA-N	280.412	2.988	0	50	CFAA	
CCOC(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O	5424348	XSNJFNKOHAUNPO-UHFFFAOYSA-N	285.221	2.724	0	50	CFAA	in-vitro
CC1(C)C[C@@H](NC(=O)c2cnn(-c3ccccc3)c2)CCO1	153433794	BIBJHJUJSHJLCQ-AWEZNQCLSA-N	299.374	2.560	0	50	CFAA	
Cc1nc(=NCCc2ccoc2)[nH]c2ccccc12	1875354690	LOAGXKFXHIACHG-UHFFFAOYSA-N	253.305	2.608	0	50	CFAA	
Cc1cnc2c(c1)N(C(=O)c1cnn(C(C)C)c1C)CC2	888143336	RALFTOKHAWLEGF-UHFFFAOYSA-N	284.363	2.679	0	50	CFAA	
COCc1cncc(C(=O)Nc2cncc(C(C)C)c2)c1	888237140	SVJCZWBWRDBDGO-UHFFFAOYSA-N	285.347	2.999	0	50	CFAA	
CN1CCCN(Cc2cccc(C(F)(F)F)c2)CC1	19537147	DRHFCKXWOOBBKR-UHFFFAOYSA-N	272.314	2.843	0	50	CFAA	
CCc1cc(C)nc(NCc2cc(C(F)F)on2)n1	895605239	LJTSSWWDILEFCR-UHFFFAOYSA-N	268.267	2.885	0	50	CFAA	
Cc1ncc(CCNC(=O)c2csc(C(C)(C)C)n2)o1	1776005843	KJCCJTINLYJYBI-UHFFFAOYSA-N	293.392	2.710	0	50	CFAA	
CCc1ccc([C@@H]2COCCN2Cc2cc(C)no2)o1	265498676	MJVQMRURRDUARR-AWEZNQCLSA-N	276.336	2.712	0	50	CFAA	
CN(Cc1cccc(F)c1)Cc1n[nH]c2c1CCC2	97823230	HSNJSFKYWYTEJK-UHFFFAOYSA-N	259.328	2.670	0	50	CFAA	
Cc1csc(=O)n1CCN1CC[C@H]1Cc1ccccc1	336821625	IPJTZPZZDMCRPS-HNNXBMFYSA-N	288.416	2.535	0	50	CFAA	
C[C@H]1CCCC[C@@H]1C(=O)Nc1ccnc(C(=O)O)c1	714391584	MBJSAIXWAHZJJU-ONGXEEELSA-N	262.309	2.545	0	50	CFAA	
C[C@@H]1OC2(C)CC1(NC(=O)NCC[C@H]1C[C@H]3CC[C@H]1C3)C2	2325842592	BPBMDNWODCJYSR-SRUZYPIYSA-N	292.423	2.822	0	50	CFAA	
CC(C)C(C)(C)CNC1=NC[C@@H]2CC[C@H](C)CN12	2325864169	IDHQHJZRPXEJKC-STQMWFEESA-N	251.418	2.728	0	50	CFAA	
CC(=O)Nc1ccc(I)cc1C	37711	DUBRQYZOLALJTQ-UHFFFAOYSA-N	275.089	2.558	0	50	CFAA	
O=C(CCc1ccccc1)Nc1ccc2c(c1)C(=O)OC2	146641	ZXFMMFGKVNYFFK-UHFFFAOYSA-N	281.311	2.928	0	50	CFAA	
NC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12	183449	VSDVTSRYDOSTHX-UHFFFAOYSA-N	264.284	2.706	0	50	CFAA	biogenic
CC[C@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-]	269111	KIXXHLWVEHZYAI-AWEZNQCLSA-N	266.316	2.735	0	50	CFAA	
Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)c(C)c1	311236	NVVOBQKVTQTWKK-UHFFFAOYSA-N	295.338	2.978	0	50	CFAA	
O=C1C[C@@H](c2ccc(O)cc2)c2cc3c(cc2N1)OCO3	1461180	JIYKRNFUBQGDLM-NSHDSACASA-N	283.283	2.595	0	50	CFAA	
CCCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1	1807999	WBONOVOHMDQYGL-UHFFFAOYSA-N	275.226	2.754	0	50	CFAA	
CCCC(=O)NCCCc1nc2ccccc2n1CC	2601777	KZUUAXDVSXLFJU-UHFFFAOYSA-N	273.380	2.905	0	50	CFAA	
COc1ccc(C(=O)CCN2CCC[C@@H](C)C2)cc1	2891186	FFWKIXLFUJZJIB-CYBMUJFWSA-N	261.365	3.000	0	50	CFAA	
CCC(CC)NCc1cc(OC)c(O)c(OC)c1	4700130	XZWUNDVEERAKAB-UHFFFAOYSA-N	253.342	2.688	0	50	CFAA	biogenic,in-vitro
COC(=O)COc1cccc(NC(=O)c2ccccc2C)c1	4826509	GRDQLLWLRVGMDK-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
Cc1ccc(N2CCN([C@H]3CCSC3)CC2)cc1	55142209	VTMYMZSVZFMNCZ-HNNXBMFYSA-N	262.422	2.623	0	50	CFAA	
Cc1cccc(C)c1NC(=O)c1c(Cl)cnn1C	483482	ZWXCVMSOTZMNOK-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
Cc1ccccc1[C@H](O)CNC(=O)c1cccc2c1CCC2	112396378	RMTDSBJVSLAJRI-GOSISDBHSA-N	295.382	2.947	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1nc2ccccc2s1	104302461	GXTJRDCRVROIFI-RBJBARPLSA-N	296.351	2.608	0	50	CFAA	
CCCN(CC)[C@@H](C(=O)O)c1ccc(F)c(C)c1	63869586	ABYBRTGPZHWDRW-CYBMUJFWSA-N	253.317	2.992	0	50	CFAA	
CC(C)(C)CN1CCN(CC2CCCCC2)[C@@H](CCO)C1	20234290	OGYSBXYIQUDCJG-KRWDZBQOSA-N	296.499	2.981	0	50	CFAA	
COCc1cc(CN[C@H](C)CCc2ccccc2)n[nH]1	65395306	RCIAWSMHMBYSQQ-CYBMUJFWSA-N	273.380	2.667	0	50	CFAA	
Cc1cc(C(=O)O)nn1-c1ccc(C(=O)C(C)C)s1	67726568	BORQWOYMXWASNB-UHFFFAOYSA-N	278.333	2.779	0	50	CFAA	
C[C@H]1[C@H]2CCCN2CCN1Cc1ccc(Br)o1	22078347	DTUDASASKRVRRY-CMPLNLGQSA-N	299.212	2.711	0	50	CFAA	
O=C(NCCCOC1CCCC1)c1c(F)ccc(O)c1F	252489619	JUVUBJZNCYLXAC-UHFFFAOYSA-N	299.317	2.750	0	50	CFAA	
CC(C)N(C)CCCCNC(=O)N1C[C@@H]2CCCC[C@H]2C1	252476970	FUSCLSLEFKWWKU-HOTGVXAUSA-N	295.471	2.938	0	50	CFAA	
COCOc1c(C)c(C)c2c(c1C)CC[C@](C)(CO)O2	34069672	JQGLXFODQGLGTH-MRXNPFEDSA-N	280.364	2.671	0	50	CFAA	
CCCc1nnc2sc(-c3c(C)nc4ccccn34)nn12	71760462	OLZWJJVPUDHHRH-UHFFFAOYSA-N	298.375	2.761	0	50	CFAA	
Cc1ccc(C)c(C(=O)N[C@@](C)(CC(=O)O)C(C)C)c1	262848715	DMJCQABPWLEJJL-INIZCTEOSA-N	277.364	2.923	0	50	CFAA	
O=C(NCC1(N2CCCCC2)CCCCC1)c1ccon1	128446589	BXOABERVPXDPMY-UHFFFAOYSA-N	291.395	2.593	0	50	CFAA	
CC[C@@H](NC(=O)C1CCN(C)CC1)c1ccccc1	72117491	NXZBPAZUOCLLNA-OAHLLOKOSA-N	260.381	2.596	0	50	CFAA	
COc1ccc2c(c1)cc(C(=O)NCc1ccncc1)n2C	82308721	HWUIBEDITYIDLI-UHFFFAOYSA-N	295.342	2.512	0	50	CFAA	
Cc1cc(C)c2c(CC(=O)NCc3[nH]cnc3C)coc2c1	426388183	RIZFWYCWUAKLHB-UHFFFAOYSA-N	297.358	2.940	0	50	CFAA	
c1nc(-c2ccc3c(c2)OCCO3)cc(C2CC2)n1	426484952	ZLTVJIAMSIDHHK-UHFFFAOYSA-N	254.289	2.792	0	50	CFAA	
CCCCOc1cccc(-c2cnc3nncn3c2)c1	426658182	GSYULVDEJRIQET-UHFFFAOYSA-N	268.320	2.970	0	50	CFAA	
CC(C)n1nccc1-c1ccc(N2CCCC2)nn1	426386875	IYUFAGNUYFOYMO-UHFFFAOYSA-N	257.341	2.521	0	50	CFAA	
Cc1cc(-c2cc(C(=O)O)cnc2N)ccc1Cl	95495524	FKZBGXBAGTWDTF-UHFFFAOYSA-N	262.696	2.991	0	50	CFAA	
C[C@H](CCO)NCC1(c2ccccc2F)CCCC1	534655245	RZHOGRIUYWFMLO-CYBMUJFWSA-N	265.372	2.998	0	50	CFAA	
CCOC(=O)c1cnc2c(OCC)cc(Cl)cn12	575332192	WYFWYSZJRAWVAG-UHFFFAOYSA-N	268.700	2.563	0	50	CFAA	
CCCOc1ccccc1-c1cn(Cc2ccon2)nn1	585134277	KZHNLPUQVSEJOU-UHFFFAOYSA-N	284.319	2.770	0	50	CFAA	
CCn1nnc(NCc2ccc(CC(C)C)s2)n1	19791129	BCIPCEZRANPEOE-UHFFFAOYSA-N	265.386	2.565	0	50	CFAA	
CCO[C@@H](CNc1ncccc1C(=O)NC)c1ccccc1	302802030	CROWPWJEAPGXLV-HNNXBMFYSA-N	299.374	2.631	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)NCc1ccccc1COC	277293137	UYXMAPCPBNBYEI-HZPDHXFCSA-N	291.391	2.654	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)NCc1ccccc1OC	277919812	SQIFHMQSKODMKJ-KBPBESRZSA-N	277.364	2.517	0	50	CFAA	
CCS[C@H]1CCC[C@@H]1NC(=O)c1c(F)ccnc1F	585090994	KNRMJRKIUGVVCF-UWVGGRQHSA-N	286.347	2.764	0	50	CFAA	
CCCCN(C)c1ccc(C(=O)Nc2[nH]nnc2C)cc1	585128200	VOQKMQMZOXVHSG-UHFFFAOYSA-N	287.367	2.602	0	50	CFAA	
CC(C)OC(=O)[C@H](C)N(C)Cc1cc(O)ccc1Cl	599310837	FMSYZUYTLDKJTQ-JTQLQIEISA-N	285.771	2.818	0	50	CFAA	
Cn1nccc1CCN[C@H]1CCCCCCC1(F)F	1775993261	DAYDFSQSPRXJAW-ZDUSSCGKSA-N	271.355	2.910	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1ccc(C)n1C(F)F	1529171903	ALVAHRNGVNGFSW-UHFFFAOYSA-N	282.294	2.969	0	50	CFAA	
CN1Cc2cc(-c3nccc(C(F)(F)F)n3)ccc2C1=O	1857724696	NKBLBXDHSXKNPG-UHFFFAOYSA-N	293.248	2.748	0	50	CFAA	
COc1cc(S(=O)(=O)N2CCCCCC2)c(C)cc1C	6743552	YOBMVGLMUPIRGM-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccccc1Br	5467749	PQOASHWPVVMDQI-MRVPVSSYSA-N	256.143	2.977	0	50	CFAA	
O=C(O)/C=C/c1c(F)c(F)c(N2CCCC2)c(F)c1F	12343561	QEXIWARZRWIWSN-ONEGZZNKSA-N	289.228	2.941	0	50	CFAA	
CCOc1ccc([C@H](C)NC(=O)c2cc(C)on2)cc1	13329494	HSNITJNRZWZXGJ-NSHDSACASA-N	274.320	2.873	0	50	CFAA	
Cc1cccn2ncc(-c3nccn3C3CCOCC3)c12	1857671323	DRJAZZFBOJFVBZ-UHFFFAOYSA-N	282.347	2.858	0	50	CFAA	
CCc1ccccc1-c1nccn1[C@H]1COC[C@@H]1OC	1857672122	KZQONUQABKJXBZ-GJZGRUSLSA-N	272.348	2.699	0	50	CFAA	
COc1ccc(-c2nc(-c3cccnc3)no2)c(F)c1	345699552	KRCSOBNTALDPFU-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
Cc1cnn([C@H]2CCCN(C(=O)c3occ(C)c3C)C2)c1	585081689	IBVZJZZGEMPDAQ-AWEZNQCLSA-N	287.363	2.879	0	50	CFAA	
C[C@@H](OCc1ccccc1)[C@H](N)C(=O)OCc1ccccc1	36208775	JFGFSGAITLXWHG-PBHICJAKSA-N	299.370	2.662	0	50	CFAA	in-vitro
CC1(C)CCC(c2nc([C@H]3CCS(=O)(=O)C3)no2)CC1	390834224	UVFZUDMUMPAMKK-NSHDSACASA-N	298.408	2.656	0	50	CFAA	
COC[C@@H](Nc1cc(C)nc(N)n1)c1cccc(Cl)c1	808173430	IQSOXZGYJGCGFA-GFCCVEGCSA-N	292.770	2.820	0	50	CFAA	
Oc1cncc(-c2ccc(Cn3ccnc3)cc2)c1	1236582617	KNWBRWZWTWKISZ-UHFFFAOYSA-N	251.289	2.699	0	50	CFAA	
C[C@H](C(=O)Nc1cnn(C)c1C(F)F)c1cccc(O)c1	935113552	LTJMPTSSSCUFNF-QMMMGPOBSA-N	295.289	2.806	0	50	CFAA	
C[C@@H](c1ccccn1)N1CCC([C@@H]2NCC2(C)C)CC1	952876890	HICPBEFDLNSJPG-BBRMVZONSA-N	273.424	2.853	0	50	CFAA	
Cc1noc(-c2ccccc2NC(=O)N2CCCC2)n1	1875252487	DWWIRCCYSDSPMC-UHFFFAOYSA-N	272.308	2.673	0	50	CFAA	
O=C(OCc1cnc(C2CC2)nc1)c1n[nH]c2ccccc12	1875287684	UTBZOOWSMHJWNJ-UHFFFAOYSA-N	294.314	2.587	0	50	CFAA	
O=C(c1ccc(-c2nnc(C(F)F)o2)cc1)N1CCCC1	1875322311	OYAWACZFIBDIOI-UHFFFAOYSA-N	293.273	2.910	0	50	CFAA	
COC(=O)c1cc(O)c2cccc(C(F)(F)F)c2n1	38537068	YQFLSLNXTHQDHJ-UHFFFAOYSA-N	271.194	2.746	0	50	CFAA	in-vitro
CSCC[C@H](C)NC[C@@H](O)COc1ccc(C)cc1C	20539301	NCEUVMQXCDDGQA-LSDHHAIUSA-N	297.464	2.774	0	50	CFAA	
CN(Cc1ccc(C(=O)O)cc1)C(=O)CCC1CCC1	190917633	JXLHUXSDIWOUSO-UHFFFAOYSA-N	275.348	2.924	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCCC2)c(C)c(C)c1C	4744838	QJHXTTJSUCVOSZ-UHFFFAOYSA-N	267.394	2.705	0	50	CFAA	
COC[C@@]1(C2CC2)CCCN1Cc1nc(C2CCC2)no1	2325760992	BWEUIPGYJCUCPA-MRXNPFEDSA-N	291.395	2.728	0	50	CFAA	
O=C(OCCOC1CC1)c1cc2sccc2[nH]1	2325763157	XNMWRBFARBDAMN-UHFFFAOYSA-N	251.307	2.565	0	50	CFAA	
O=c1c2ccccc2cnn1-c1nc2ccccc2s1	137405	XAVNIJZYVBDIPG-UHFFFAOYSA-N	279.324	2.995	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1	298648	MCFXEHRWUFEHHB-VXGBXAGGSA-N	279.723	2.946	0	50	CFAA	
COc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1	400266	MLRCYPGAJWMJCZ-UHFFFAOYSA-N	281.311	2.534	0	50	CFAA	
Cc1nc(-c2ccc(F)cc2)c(CC(=O)O)s1	3268207	PMGFDKAVVGHWKS-UHFFFAOYSA-N	251.282	2.885	0	50	CFAA	
O=C(CCCOc1ccccc1)Nc1cccnc1	4599493	JVNRDRVMFZWCCA-UHFFFAOYSA-N	256.305	2.879	0	50	CFAA	
Cc1sc2nc(-c3ccccc3O)[nH]c(=O)c2c1C	4920169	LXLYAKGXDXRHNY-UHFFFAOYSA-N	272.329	2.974	0	50	CFAA	
CCn1c(SCC(=O)O)nnc1C1CCCCC1	6176629	GMWDVQIZSPTBNW-UHFFFAOYSA-N	269.370	2.522	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1	6630493	SOVWUBCNAVMQMS-UHFFFAOYSA-N	299.330	2.580	0	50	CFAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21	100262122	FIEJMQYTKTTWNL-RRCSTGOVSA-N	279.339	2.944	0	50	CFAA	
CC1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1	100560454	UELKDFIWNLGGTL-UONOGXRCSA-N	255.317	2.528	0	50	CFAA	
CO[C@@H](CN1CC[C@H](Oc2cccnc2)C1)c1ccccc1	225785893	ZHZBSMOHGWAUKG-ROUUACIJSA-N	298.386	2.922	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)c1ccnc(OC)c1	55036697	DZMCQGLLNHULTD-UHFFFAOYSA-N	288.351	2.648	0	50	CFAA	
Cc1cccc(-n2cnnc2Cn2nc(C)c(C)c2C)c1	67696980	HARDSOJPOGPSNK-UHFFFAOYSA-N	281.363	2.746	0	50	CFAA	
CC(=O)c1cccc(-n2cnnc2[C@@H](O)c2ccccc2)c1	67541671	VAKVYQBYRGSHTF-INIZCTEOSA-N	293.326	2.552	0	50	CFAA	
COCC1(C(=O)N[C@@H](c2cc(C)ccn2)C2CC2)CCC1	65371633	GNKPCEGVKSETKZ-OAHLLOKOSA-N	288.391	2.774	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1	132343	BKRIRZXWWALTPU-UHFFFAOYSA-N	270.284	2.927	0	50	CFAA	biogenic,investigational
CCn1c([C@H](O)c2ccc3c(c2)OCO3)nc2ccccc21	440766	UOAGWHZLHPTLMC-MRXNPFEDSA-N	296.326	2.867	0	50	CFAA	
COc1ccc(CC(=O)O)cc1OCc1ccccc1	3847249	WXWWJUKMWNYILA-UHFFFAOYSA-N	272.300	2.901	0	50	CFAA	biogenic,in-vitro
O=C1CC[C@]2(CCCO2)CCN1Cc1ccccc1	71661354	FZDQZURDIRXJRK-MRXNPFEDSA-N	259.349	2.748	0	50	CFAA	
C[C@@H]1C[C@H](CO)CCN1C(=O)c1cccc(OC(F)F)c1	354243911	PUOLDGLQBRLGNE-GHMZBOCLSA-N	299.317	2.521	0	50	CFAA	
Cc1cnccc1NC(=O)Nc1ccc2c(c1)OCCO2	121835776	NYFXTCBVKJONKW-UHFFFAOYSA-N	285.303	2.805	0	50	CFAA	
CCc1ncnc(CC)c1C(=O)N1C[C@@H](C)C[C@H](C)C1	334442867	DEKWPMAUUNPFHR-RYUDHWBXSA-N	275.396	2.720	0	50	CFAA	
c1cnc2c(-c3cc(-n4cccn4)ncn3)cccc2c1	32603512	FSDBYMXATZYYLB-UHFFFAOYSA-N	273.299	2.878	0	50	CFAA	
CCc1cccnc1C(=O)Nc1ccc2c(c1F)CCNC2	335056293	CEAXOTAKGOADCJ-UHFFFAOYSA-N	299.349	2.681	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3cnns3)cc2)c1C	360938786	WAPZKHYSNNQTSI-UHFFFAOYSA-N	299.359	2.593	0	50	CFAA	
CCCc1ncncc1C(=O)NCc1ccc(F)cc1F	214968843	AEKMMIFFXKHMJN-UHFFFAOYSA-N	291.301	2.637	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2Cl)C[C@]2(CCOC2)O1	280316378	QBVIORNWMHXDDX-DOMZBBRYSA-N	281.783	2.720	0	50	CFAA	
O=C1CC[C@H](c2cccc(NC(=O)C3[C@@H]4CCC[C@@H]34)c2)N1	333697410	BNKCFNSJUMNXOS-MGPQQGTHSA-N	284.359	2.622	0	50	CFAA	
Cc1nnc(NC(=O)c2cc3cc(F)ccc3[nH]2)n1C1CC1	285781860	NCRDAWVILMXJAF-UHFFFAOYSA-N	299.309	2.794	0	50	CFAA	
Cc1cccnc1CN(C)C(=O)CCC(F)(F)F	220115349	IRNRERXMGUNYRA-UHFFFAOYSA-N	260.259	2.691	0	50	CFAA	
Cc1ncnc(NCC[C@@H]2COc3ccccc3O2)c1C	91574112	VSXNSZWYIZLQAE-CYBMUJFWSA-N	285.347	2.735	0	50	CFAA	
CC(C)c1csc(-c2nc([C@H]3CCOC3)no2)n1	96136074	XEJCXHZHKLDTKC-QMMMGPOBSA-N	265.338	2.820	0	50	CFAA	
CN1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2	91770600	ZTBZOZNWRJPJMM-KRWDZBQOSA-N	298.430	2.877	0	50	CFAA	
CCN1CCC[C@H]1CNC(=O)[C@H](CC(C)C)n1cccc1	334160310	AWRZSCOGKGAYJC-HOTGVXAUSA-N	291.439	2.676	0	50	CFAA	
CCCCc1nc(CN2C[C@@H](C)[C@](O)(C3CCC3)C2)c[nH]1	91952184	SPZGHOGMUCCGOB-DYVFJYSZSA-N	291.439	2.735	0	50	CFAA	
COC(=O)Cc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1	97757153	HCUCVDXGKXVQLY-UHFFFAOYSA-N	297.354	2.771	0	50	CFAA	
COc1cc(Cl)cc(CN(C)Cc2ccon2)c1OC	97475098	MGHWDSHFSBKLOX-UHFFFAOYSA-N	296.754	2.977	0	50	CFAA	
COCC(C)(C)C(=O)NC1(Cc2cccc(C)c2)CC1	97474973	QTOWAPJSVXVNJS-UHFFFAOYSA-N	275.392	2.859	0	50	CFAA	
CC(C)c1nc(-c2cnc(C3CCCC3)nc2N)no1	293093268	SHWCGUAHRSZTAX-UHFFFAOYSA-N	273.340	2.890	0	50	CFAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)NCCCn1cc(C)cn1	244866400	VVLZULOJQUXDFZ-QGZVFWFLSA-N	295.386	2.801	0	50	CFAA	
c1coc(CCCN2CCC(N3CCSCC3)CC2)c1	244884181	YGWSTUYNKLXPIG-UHFFFAOYSA-N	294.464	2.725	0	50	CFAA	
Cc1nnc(-c2ccccc2C(=O)OCC2CC2)o1	182891404	CGOVNJVUAGUAET-UHFFFAOYSA-N	258.277	2.612	0	50	CFAA	
Cc1ccc(CCNC(=O)N(C)C[C@@H]2CCCCO2)cc1	265320774	UVWTVULOADSLSK-INIZCTEOSA-N	290.407	2.748	0	50	CFAA	
CC(C)c1nc(-c2cc(-c3ccccc3)nn2C)n[nH]1	825650655	GKTLLLGDVYWAOG-UHFFFAOYSA-N	267.336	2.996	0	50	CFAA	
CC[C@@H](OC)c1n[nH]c(Cc2ccc(OC)cc2)n1	824674635	UVSOTICXWCINNK-GFCCVEGCSA-N	261.325	2.502	0	50	CFAA	
CC1(C)CC(NCCC2(O)CCCC2)CC(C)(C)N1	828605321	FHHPAPHHSZJVPP-UHFFFAOYSA-N	268.445	2.580	0	50	CFAA	
Cc1ccc(OC2CN([C@H](C)CCn3cccn3)C2)cc1	670444353	XUDKAXWCTVMYAW-OAHLLOKOSA-N	285.391	2.733	0	50	CFAA	
COc1ccc(-c2nc3ccccc3n(C)c2=O)cc1	685945185	YZZHCJMACXFSPK-UHFFFAOYSA-N	266.300	2.609	0	50	CFAA	
C=CC(=O)N(CCCC)[C@H]1CCc2ncsc2C1	1336702629	QYVJXCZHLQAQNC-NSHDSACASA-N	264.394	2.815	0	50	CFAA	
COC(=O)c1ccc(Br)c(F)c1F	97756780	QHVUOZGYQHNVAX-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
CC(C)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O	218477630	NJFRXVHRFWVXAR-GHMZBOCLSA-N	271.357	2.600	0	50	CFAA	
C[C@@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CC=CCC1	408513871	FLNOPHJROPHABA-QWHCGFSZSA-N	296.411	2.762	0	50	CFAA	
Cc1cc(C2CCN(c3cncc(Cl)n3)CC2)[nH]n1	278915638	SQCQFWUYFCUVQA-UHFFFAOYSA-N	277.759	2.546	0	50	CFAA	
COc1ccc(CC[S@](=O)Cc2ncc(C)s2)cc1	170610932	QNZJPURFGMJSAD-IBGZPJMESA-N	295.429	2.952	0	50	CFAA	
CCc1nc(C[S@](=O)c2ccoc2C)cs1	189641834	YJOMUUXNPKUMNG-INIZCTEOSA-N	255.364	2.915	0	50	CFAA	
CCc1nc(C[S@@](=O)c2ccoc2C)cs1	189641818	YJOMUUXNPKUMNG-MRXNPFEDSA-N	255.364	2.915	0	50	CFAA	
COC(=O)C1CCC(N[C@H](C)c2nc(C)cs2)CC1	192441552	IJZIDPVXKGSXHB-VOMCLLRMSA-N	282.409	2.834	0	50	CFAA	
CCCc1cnc(C)nc1N[C@H]1CCC[C@@H]1N(C)C	1616093675	GALJQCQCYCXIHY-KBPBESRZSA-N	262.401	2.632	0	50	CFAA	
CN(C[C@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H](C(=O)O)C1	1875283239	KPYIIBHVIYTOTQ-APIJFGDWSA-N	259.349	2.585	0	50	CFAA	
CN(CCn1cnnc1)Cc1csc(-c2ccccc2)n1	1506417603	KBHZCIHINPJFBO-UHFFFAOYSA-N	299.403	2.534	0	50	CFAA	
CN1CCC[C@@H]1CCN[C@@H]1CCc2ccccc2C1	757260	ZDYVYGLUBXDKJC-IAGOWNOFSA-N	258.409	2.618	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN(CCn2cnnc2C)C1	1506413132	GXYUHULMZBGFEO-MRXNPFEDSA-N	284.407	2.775	0	50	CFAA	
CCn1nc([C@H](C)O)nc1-c1scc2c1CCCC2	1857674181	WAITUWPIHVWWCC-VIFPVBQESA-N	277.393	2.959	0	50	CFAA	
CC(C)n1cncc1-c1nccn1C1CCOCC1	1857727488	UEXLNQBVQFPIQN-UHFFFAOYSA-N	260.341	2.679	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cnccc1C)C2	1704336955	NVHBCRMJNAKWPE-NVXWUHKLSA-N	288.391	2.811	0	50	CFAA	
CC(C)OCc1nnc2n1C[C@@H](Cc1ccccc1)C2	1800411416	JNZTYKDDHGNMLM-AWEZNQCLSA-N	271.364	2.618	0	50	CFAA	
CCCCCC(=O)Nc1ccc(O)cc1C(=O)O	35287487	JMXCMDVOSTZOLW-UHFFFAOYSA-N	251.282	2.609	0	50	CFAA	in-vitro
CC(C)C[C@@H](CO)Nc1cncc(Br)c1	231139540	NSABMXXUFBMCEI-NSHDSACASA-N	273.174	2.663	0	50	CFAA	
CCCOc1cc(C)c(Cl)cc1S(=O)(=O)NCC	11614155	ZAKCEWUSXHRKBH-UHFFFAOYSA-N	291.800	2.735	0	50	CFAA	
C[C@@H](NC(=O)C1CCCC1)c1ccc2c(c1)OCO2	12383720	ZHERCVZAZCNOCL-SNVBAGLBSA-N	261.321	2.783	0	50	CFAA	
Cc1cc(I)cnc1Cl	15446250	RKRUYZVVYJIPRA-UHFFFAOYSA-N	253.470	2.648	0	50	CFAA	
Cn1c(=N)n(CCOc2ccccc2)c2ccccc21	19757181	UQUYDOJPYXNAMF-UHFFFAOYSA-N	267.332	2.538	0	50	CFAA	
Cc1cc(C)cc(-n2ccnc2SCC(=O)O)c1	169299564	HCQHVZNEKVSBIB-UHFFFAOYSA-N	262.334	2.666	0	50	CFAA	
CCOC(=O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O	8619206	YHUWNMJUAZJACG-UHFFFAOYSA-N	285.221	2.724	0	50	CFAA	in-vitro
COc1ccc(C2(NC(=O)c3cc(C)nc(O)c3)CC2)cc1	347601029	VGPNQBPZFIJISG-UHFFFAOYSA-N	298.342	2.523	0	50	CFAA	
CC(C)[C@H](C)N(C(=O)c1cnc(C2CC2)nc1N)C1CC1	667135354	YPECXEKORZPUPV-JTQLQIEISA-N	288.395	2.585	0	50	CFAA	
COC1(CC(=O)Nc2cccc([C@@H](C)C(=O)O)c2)CCC1	263293010	MMOYZDHYUJTCAV-LLVKDONJSA-N	291.347	2.772	0	50	CFAA	
Oc1ccccc1-c1cccc(CN2CCOCC2)c1	906168573	LNEAQBMHXVHWGY-UHFFFAOYSA-N	269.344	2.891	0	50	CFAA	
O=C(O)C[C@H]1CCCN1C(=O)c1cc2occc2s1	833211993	SBPPGPCZNHUUEB-MRVPVSSYSA-N	279.317	2.574	0	50	CFAA	
C[C@@H]1CC[C@@H](CCSCc2nnn(C(C)(C)C)n2)O1	1875298784	NGDYCWSTIKKDLX-MNOVXSKESA-N	284.429	2.619	0	50	CFAA	
O=S(=O)(N=S1(=O)CCCC1)c1ccc(C2CC2)cc1	1875280210	ZXXXDFRFEMQVEL-UHFFFAOYSA-N	299.417	2.515	0	50	CFAA	
c1cc(CN2CC(C3CCOCC3)C2)cc(-c2cn[nH]c2)c1	1875305982	OPWRJZWWFOCJFA-UHFFFAOYSA-N	297.402	2.935	0	50	CFAA	
CCOC(=O)c1cccc(-c2cnn3ncccc23)c1	1875344220	HKOKQVPJJSFGED-UHFFFAOYSA-N	267.288	2.573	0	50	CFAA	
C[C@H](CNC(=O)C12CC1C2)Oc1cccc(Cl)c1	1875362187	UWOOUBCSTCGOLR-NAUIOFCNSA-N	265.740	2.634	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)c(OC)c(C)c1)[C@H](C)CCO	1875382418	ADJHINNIKBVZHQ-CQSZACIVSA-N	291.391	2.598	0	50	CFAA	
Cc1nc(CN2CCC(c3ccncc3)CC2)co1	72431394	QAKLYMIIRFPNKO-UHFFFAOYSA-N	257.337	2.758	0	50	CFAA	
FC(F)(F)c1csc(CNc2nc[nH]c3ncnc2-3)c1	2325779494	JQVYOOVSYHVGAQ-UHFFFAOYSA-N	299.281	2.997	0	50	CFAA	
Cc1cc(C(=O)NCc2ncnn2C(C)C)cc(F)c1C	2325806364	KYSNDZIQWHUGIO-UHFFFAOYSA-N	290.342	2.545	0	50	CFAA	
COC(OC)c1ccc(-c2ccc3nc(C)[nH]c3n2)cn1	2325842289	TZMHOGPXNQOSKW-UHFFFAOYSA-N	284.319	2.620	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccnn1C	248391129	CRLVLUSSUPXHJC-GRYCIOLGSA-N	262.357	2.605	0	50	CFAA	
Cc1cc(C)nc(NC(=N)N2CCCc3ccccc32)n1	69457	WUZSHWPKXOJSKX-UHFFFAOYSA-N	281.363	2.893	0	50	CFAA	
O=C(O)COc1c(-c2ccccc2)oc2ccccc2c1=O	151090	XRNYYUDRVWPOKG-UHFFFAOYSA-N	296.278	2.923	0	50	CFAA	
Cc1ccc(OCC(=O)NCCc2ccccc2)cc1	189099	LAROBHYPIUWVPU-UHFFFAOYSA-N	269.344	2.733	0	50	CFAA	biogenic
O=C(O)[C@H]1C=CCC[C@H]1C(=O)Nc1cccc(Cl)c1	398297	DOORBDUDTXPZOW-NEPJUHHUSA-N	279.723	2.946	0	50	CFAA	
Cc1noc(NC(=O)c2cnc(-c3ccccc3)n2C)c1C	2356168913	HKGMUUZBHBTGRC-UHFFFAOYSA-N	296.330	2.944	0	50	CFAA	
N[C@@H](CC(=O)O)c1ccc(OCCc2ccccc2)cc1	4237725	QABFPHHKZBRCJY-INIZCTEOSA-N	285.343	2.783	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1Br)[C@H]1CCCO1	6742268	UTMRLHUPDOZCCL-JOYOIKCWSA-N	298.180	2.746	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccccc1	57291734	JTHAFADAKQUZEW-NSHDSACASA-N	286.306	2.583	0	50	CFAA	
COc1ccc(CCNCc2ccc(C(=O)O)cc2)cc1	10475206	BOUQTXGGXCQIQZ-UHFFFAOYSA-N	285.343	2.726	0	50	CFAA	
CCCCN1C(=O)C2(OCCO2)c2cccc(Cl)c21	8047193	YFIKQMOKOXIHIN-UHFFFAOYSA-N	281.739	2.686	0	50	CFAA	
Cc1nnc(NC(=O)CCCOc2ccccc2C)s1	9319928	CJHYFUKYIUZBBG-UHFFFAOYSA-N	291.376	2.953	0	50	CFAA	
Cc1ccc([C@@H](CC(=O)NCC(=O)O)c2ccccc2)cc1	55182886	PBGJPKOCDZWYNW-INIZCTEOSA-N	297.354	2.718	0	50	CFAA	
CN(C)CCNCc1ccc(OCc2cccs2)cc1	22995819	IXBOMJXMSAXPEA-UHFFFAOYSA-N	290.432	2.978	0	50	CFAA	
Cc1ccc(NC(=O)c2ccccc2)c(-n2cnnc2)c1	65384768	DNOGAWZLUBPLRS-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
CC(C)=CCN1CCN(C[C@@H](O)c2ccccc2)[C@H](C)C1	248238009	CXGMBLZHGUTSOL-SJLPKXTDSA-N	288.435	2.692	0	50	CFAA	
CCc1ccc([C@@H](C)NC(=O)c2c(C)nc(=N)[nH]c2C)cc1	349818596	CLQURRBWZSKZDY-SNVBAGLBSA-N	298.390	2.559	0	50	CFAA	
Clc1ccc([C@H]2NCCc3nc[nH]c32)cc1Cl	66088633	YZWNTWQKLLVVTE-LLVKDONJSA-N	268.147	2.952	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2cccc(N(C)C)c2)C1	67110334	TWKAMRWJTPCJHA-MRXNPFEDSA-N	290.407	2.784	0	50	CFAA	
CC(C)c1nccc(CN2CCC3(CCCO3)CC2)n1	72143203	LYXXUBNAMAMJEW-UHFFFAOYSA-N	275.396	2.745	0	50	CFAA	
COc1ccc(CN2CCc3ccccc3C2)cc1O	3847447	DBMPALJYHQEPSY-UHFFFAOYSA-N	269.344	2.959	0	50	CFAA	biogenic
CN(C)CCCc1nc(-c2ccccc2Cl)no1	32513819	ONAQNVRMARGSPA-UHFFFAOYSA-N	265.744	2.884	0	50	CFAA	
C[C@]1(CNC(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)CCCS1	230156313	KOGCJGVOIANMBE-SFDCQRBFSA-N	298.452	2.529	0	50	CFAA	
CNc1ccc(Cl)cc1I	148948721	WJLYTJZISDORDB-UHFFFAOYSA-N	267.497	2.986	0	50	CFAA	
Cc1cccc(CC(=O)Nc2cccc(C(=O)O)c2)c1	13323046	UDPHQZXDPDNEQS-UHFFFAOYSA-N	269.300	2.874	0	50	CFAA	
CCn1nc(C)c(CCn2ccnc2C2CC2)c1C	72421037	XBJYFOVYFUMYOO-UHFFFAOYSA-N	258.369	2.836	0	50	CFAA	
OC[C@@H]1CCCC[C@@H]1NCCOC1CCCCCC1	125364092	QHRWAIAEEHRRBY-HOCLYGCPSA-N	269.429	2.867	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)no1)C(=O)c1ccc[nH]1	72425646	ZYKFQQSPYKHRTF-UHFFFAOYSA-N	281.315	2.942	0	50	CFAA	
COC(=O)[C@@H](F)CSc1ncc(C(C)(C)C)o1	130322366	BBGRKYYAKMRHJL-ZETCQYMHSA-N	261.318	2.575	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CC[C@@H](O)C3(C)C)c2c1	336031569	JBSGPKOULFGMDX-OAHLLOKOSA-N	287.359	2.981	0	50	CFAA	
CCc1nc(NCCCO)c2cc(CC)sc2n1	41090086	SWCRKSWEKSWFBB-UHFFFAOYSA-N	265.382	2.610	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)CSc1ccoc1C	131480049	AHVDNISHVCVZGB-UHFFFAOYSA-N	265.338	2.659	0	50	CFAA	
COc1ccccc1/C=C/CN1CCCC[C@H]1C(=O)O	263443885	XGRYQADYXJAPES-OWNNVSBGSA-N	275.348	2.648	0	50	CFAA	
COc1cc(C)c(-c2ccc(-n3ccnc3)nn2)c(C)c1	426578824	QPPHURVREZGYNB-UHFFFAOYSA-N	280.331	2.955	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1Cc1cnc(C(F)(F)F)s1	606443440	JIUGLCDIYJXHNJ-IUCAKERBSA-N	294.342	2.755	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O	95544889	WHFZICHQZCSDRE-STQMWFEESA-N	285.343	2.931	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1CN(C)C(=O)[C@@H]1CCCCO1	97295263	AMUUVXCGMOBLEM-HNNXBMFYSA-N	293.411	2.608	0	50	CFAA	
Cc1cccc(CCC(=O)NCc2cccc(C(=O)O)c2)c1	237625460	QUDKCNFRIKSZGR-UHFFFAOYSA-N	297.354	2.942	0	50	CFAA	
Cn1nc(C2CC2)cc1NC(=O)N1C[C@H]2CC=CC[C@H]2C1	97696264	PEOJZAWYOWYIMA-BETUJISGSA-N	286.379	2.727	0	50	CFAA	
Cc1cccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)c1Cl	91635976	HUVCFAXCZQZOQW-ABAIWWIYSA-N	281.783	2.881	0	50	CFAA	
C1=C(CCn2cc(-c3cncnc3)nn2)CCCC1	95364358	XAMAMYFFBRWMKN-UHFFFAOYSA-N	255.325	2.626	0	50	CFAA	
Cc1cc(-c2ncnn2C2CCCCC2)nc(C)n1	91915330	DMDZURJCRPTVBA-UHFFFAOYSA-N	257.341	2.857	0	50	CFAA	
CC(C)N(C(=O)c1cccn1C(C)C)[C@@H]1CCOC1	291726039	WNMFTJNHUUPWJE-CYBMUJFWSA-N	264.369	2.709	0	50	CFAA	
COc1ccc(/C=C/CN2CCCN3CCC[C@H]3C2)cc1	97604253	MPHLFUHUEFAJJY-RTZWDOBSSA-N	286.419	2.879	0	50	CFAA	
CN(Cc1cc(C2CC2)on1)Cc1noc(C2CCC2)n1	244690925	IZLHTLPHGWRRNK-UHFFFAOYSA-N	288.351	2.835	0	50	CFAA	
C[C@@H]1CCN([C@H](C)c2ccccn2)C[C@H]1n1ccnc1	245735405	WPCIPBUKEPRQOK-IIAWOOMASA-N	270.380	2.922	0	50	CFAA	
O=C(O)[C@H]1C[C@H](c2ccccc2)CN(C(=O)C2CCC2)C1	180312797	UMGMEDPCVUXLDW-GJZGRUSLSA-N	287.359	2.503	0	50	CFAA	
CCc1ccc(CN2CC(N3CCCC[C@H]3C)C2)nc1	252500715	TUNRPBGOPLDQCJ-CQSZACIVSA-N	273.424	2.703	0	50	CFAA	
CCOC(=S)Sc1cccc2c1C[C@@H](C(=O)OC)C2	390822874	MIAUXXNXJINMDA-JTQLQIEISA-N	296.413	2.988	0	50	CFAA	
CC[C@@H](NC(=O)C1CCOCC1)c1nc(C)c(C)s1	299772210	SGPSXOZZFUECJV-GFCCVEGCSA-N	282.409	2.754	0	50	CFAA	
CC1(C(=O)O)COC(c2ccc(C(F)(F)F)cc2)OC1	1857783269	QAEMNHPPPYEMEN-UHFFFAOYSA-N	290.237	2.842	0	50	CFAA	
CC(C)=CCCN(C)C[C@@H]1CC(=O)N(C(C)(C)C)C1	823683878	GSPNSJGKLPCVDV-AWEZNQCLSA-N	266.429	2.922	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2cnc(C3CC3)nc2)cs1	584885768	FFCFBZPCTPGSFI-QMMMGPOBSA-N	288.376	2.610	0	50	CFAA	
CC(C)[C@@H](O)CN[C@H](C)c1ccc(-n2cccn2)cc1	268929925	QRPIGJCVQJWPON-CJNGLKHVSA-N	273.380	2.540	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2CC2(O)CCC(C)CC2)n[nH]1	407982424	GMUUNQLGUNEWRW-UGWHAMFMSA-N	292.427	2.581	0	50	CFAA	
Cn1cncc1C(=O)N1CCC[C@H]1c1cccc(F)c1	277373828	JGUITEDSFUOFIS-ZDUSSCGKSA-N	273.311	2.537	0	50	CFAA	
CC(C)n1cc(NC(=O)Nc2ccc(O)cc2)cn1	170604271	NVZXIAWDEPGHKW-UHFFFAOYSA-N	260.297	2.814	0	50	CFAA	
CCc1cccc(CN2CCOCC3(CCOCC3)C2)c1	170605242	IZLCUECZSRMQAR-UHFFFAOYSA-N	289.419	2.878	0	50	CFAA	
Cc1ccccc1[C@H](O)CN1CCC(c2ncc[nH]2)CC1	745984513	NHQNLYPOLYYGKA-MRXNPFEDSA-N	285.391	2.631	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C/C=C/c2ccccc2)C1	277841	CYROGSYQLSPWNR-DHINHOHASA-N	273.376	2.975	0	50	CFAA	
CCCN1CCC(N2CC(Oc3cccc(C)c3)C2)CC1	1506424086	YRJHQIWZYVZFJU-UHFFFAOYSA-N	288.435	2.932	0	50	CFAA	
CCc1noc(NC(=O)CC[C@@H]2CCCCN2C)c1C	1506397444	CNMYWANFCBETCK-LBPRGKRZSA-N	279.384	2.748	0	50	CFAA	
CSc1ccccc1CC(=O)O[C@@H](C)Cn1cccn1	1615571611	NGRDLXPVHFFLIG-LBPRGKRZSA-N	290.388	2.779	0	50	CFAA	
C[C@H](c1nnc2n1CC1(CCCCCC1)C2)n1ccnc1	1800413552	IRBQHFVKRXOXCL-CYBMUJFWSA-N	285.395	2.981	0	50	CFAA	
O=C(CCSc1ccccc1)NCc1ccccn1	5572268	YJUOPJNOJGPLMR-UHFFFAOYSA-N	272.373	2.880	0	50	CFAA	
Cn1nnc(NCc2ccc(-c3ccc(Cl)cc3)o2)n1	15356919	LGNAGRBGQMVUBM-UHFFFAOYSA-N	289.726	2.736	0	50	CFAA	
C[C@H]1CC[C@@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1	169698786	AEHFUSPLVGWEEP-YDHLFZDLSA-N	293.411	2.617	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)C1CCCCC1	204707942	DSXLHXNYUSLMLW-ZYHUDNBSSA-N	256.390	2.807	0	50	CFAA	
O=C(N[C@H](CC1CCOCC1)c1ccccc1)C(F)F	408514901	JYSKXXSGQDGNEQ-CYBMUJFWSA-N	283.318	2.926	0	50	CFAA	
CS[C@@H]1CCC[C@H](NC(=O)C[C@@H](C)C2CCNCC2)C1	237411798	DFZLDJKEVSWCGB-VHDGCEQUSA-N	298.496	2.803	0	50	CFAA	
CCC[C@H]1CN(Cc2snnc2C(C)C)C[C@@H]1C(=O)O	248192828	MQYQGGVXZXAACB-QWRGUYRKSA-N	297.424	2.594	0	50	CFAA	
Cc1cccc2cc(C(=O)N3C[C@@H]4CC[C@H]3CN(C)C4)oc12	248147558	SDJIKFVEOGHREF-HIFRSBDPSA-N	298.386	2.907	0	50	CFAA	
CCc1cc(C(=O)N[C@@H](C)Cc2ccccc2Cl)n[nH]1	915610121	GNRFMWHLFTZRJU-JTQLQIEISA-N	291.782	2.987	0	50	CFAA	
CCc1ccc([C@@H](C)C(=O)Nc2cnn(COC)c2)cc1	824493083	SPSFABREOMHCHX-GFCCVEGCSA-N	287.363	2.792	0	50	CFAA	
FC(F)c1nc(NC[C@@H]2C[C@H](F)CN2)c2ccccc2n1	1155039673	WFNLVJAJRUUSPH-IUCAKERBSA-N	296.296	2.679	0	50	CFAA	
CC(C)(C)c1nocc1CNC1([C@H]2CCOC2)CC1	1875397414	ZAGJDEGSWHKTJR-LBPRGKRZSA-N	264.369	2.631	0	50	CFAA	
COc1ccc(F)cc1CN(C)Cc1cscn1	63590365	ZIZZFCUNSWJWDY-UHFFFAOYSA-N	266.341	2.923	0	50	CFAA	
Clc1ncc(CN(C[C@H]2CCCN2)C2CC2)s1	328608286	YNTRDULHIPRPBN-SECBINFHSA-N	271.817	2.513	0	50	CFAA	
C=CC(=O)N1CCN(Cc2ccc(CC3CCC3)cc2)CC1	2325900090	KOUBCXIFLNBBAB-UHFFFAOYSA-N	298.430	2.859	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@@H](c2sccc2C)NC(=O)N1	133161	AMZJFZSJTCDTSK-NSHDSACASA-N	294.376	2.636	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccccc2F)C1	238332	AMKUTZRLOAXXMQ-CYBMUJFWSA-N	265.328	2.601	0	50	CFAA	
CC[C@@H](C)Nc1nc2ccccc2n2c(C)nnc12	309579	NPOOPJOEQAWGNZ-SECBINFHSA-N	255.325	2.796	0	50	CFAA	in-vitro
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1	317672	AZKBUZDJCBEAKJ-UHFFFAOYSA-N	250.685	2.841	0	50	CFAA	
O=C(O)C(NC(=O)c1ccc(Cl)cc1)=C(Cl)Cl	374172	FDIWPUNLGXQNPP-UHFFFAOYSA-N	294.521	2.801	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccc(F)cc2)cc1	449216	NAKPMUBFPSLCOQ-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
Cc1cc(C)nc(NC(=O)COc2ccc(C)c(C)c2)n1	569405	KSBNGSUZEMQVKL-UHFFFAOYSA-N	285.347	2.728	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCCc3ccccc32)no1	1054386	FVMBEUCSCSCUMW-CYBMUJFWSA-N	256.305	2.790	0	50	CFAA	
CCCCC(=O)N1CCN(c2ccccc2OCC)CC1	2750140	UPGZUKHAZUWMOU-UHFFFAOYSA-N	290.407	2.924	0	50	CFAA	
Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1	6609655	SZERRDGDXCSUQO-UHFFFAOYSA-N	279.390	2.712	0	50	CFAA	
CC(C)(C)C(=O)Nc1cncc(Br)c1	6643308	OKUYTVHRBWHVQU-UHFFFAOYSA-N	257.131	2.829	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N(C)C)cc1C(C)(C)C	9061935	STNYTSLOGNTQBJ-UHFFFAOYSA-N	285.409	2.633	0	50	CFAA	
Cc1ccnc(S[C@@H](C)C(=O)Nc2ccccc2)n1	9225631	YDPJNNGZPSSGHK-NSHDSACASA-N	273.361	2.904	0	50	CFAA	
O=C1c2cccnc2CN1C[C@H]1C[C@H]2C=C[C@H]1C21CC1	101867591	MKHHLQLMOKXLRO-YRGRVCCFSA-N	266.344	2.640	0	50	CFAA	
CSCc1noc(CN[C@@H]2CCCC(C)(C)C2)n1	67935308	WFRYEPQFBDGMHE-SNVBAGLBSA-N	269.414	2.991	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)N(C)Cc1ccc2nonc2c1	67894501	AYBVESBHCLYFGV-LLVKDONJSA-N	285.351	2.756	0	50	CFAA	
CC(C)N1C[C@H](c2nc(-c3cccc(F)c3)c[nH]2)CC1=O	23367646	YAZCKTLCXUSTGM-GFCCVEGCSA-N	287.338	2.940	0	50	CFAA	
CC(C)Oc1cncc(N[C@@H]2[C@@H]3CCO[C@H]3C23CCC3)n1	252517102	ZOXPBEGGIBDQTF-NILFDRSVSA-N	289.379	2.633	0	50	CFAA	
NC(=S)N1N=C(c2cccs2)C[C@H]1c1ccncc1	35326022	FDOABEWMWFDCTE-NSHDSACASA-N	288.401	2.538	0	50	CFAA	
CSCC[C@@H](N)C(=O)Nc1ccc2ccccc2c1	2169532	CHWHUPKCZKLQIM-CQSZACIVSA-N	274.389	2.859	0	50	CFAA	in-vitro
C1CC2(C1)O[C@]1(CCCO1)C1(CCC1)O[C@@]21CCCO1	39023765	PQLLJUHVPIXDGO-IYBDPMFKSA-N	280.364	2.892	0	50	CFAA	
CCOc1ccccc1CN[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	253370829	WVKSCYXCZIRZBU-NUEKZKHPSA-N	275.392	2.988	0	50	CFAA	
Cc1nn(C)c(C(=O)N[C@@H]2CCCC[C@@H]2C)c1Cl	2781310	SAEGNBHLMGGLEF-WCBMZHEXSA-N	269.776	2.690	0	50	CFAA	
Cc1nc(CN(C)C(=O)C[C@@H]2C=CCC2)cs1	122487757	HGTHEUXGZSUEQB-LLVKDONJSA-N	250.367	2.766	0	50	CFAA	
CCc1ccc(CN(C)CCCc2nccn2C)o1	216420399	HTQMHCIONDDCNT-UHFFFAOYSA-N	261.369	2.640	0	50	CFAA	
Cn1nccc1-c1ccccc1CN1CCC[C@@](C)(O)CC1	335889555	DDANITTVNIXYBZ-GOSISDBHSA-N	299.418	2.824	0	50	CFAA	
CN1Cc2ccccc2[C@H](NCc2c[nH]nc2C(C)(C)C)C1	372887121	ZBSAFEKVULMZGG-MRXNPFEDSA-N	298.434	2.984	0	50	CFAA	
CC(=O)c1cc(CN(Cc2cccnc2)C2CC2)n(C)c1	215740480	OBYUWZJVSTXKHQ-UHFFFAOYSA-N	283.375	2.787	0	50	CFAA	
COCc1ccccc1C(=O)Nc1cnc2c(c1)COCC2	378478058	YCDSSTMNMIRULZ-UHFFFAOYSA-N	298.342	2.553	0	50	CFAA	
CSCc1cc(C(=O)N2CC[C@H](N)C[C@@H]2C)ccc1F	237381073	MJDIMJHHRRXYED-GWCFXTLKSA-N	296.411	2.641	0	50	CFAA	
Cc1cc(=N[C@@H](C)c2cncs2)[nH]c(-c2cccnc2)n1	338485957	WFZYUPUZPXAPEG-NSHDSACASA-N	297.387	2.899	0	50	CFAA	
Cc1cn2cc(C(=O)N3CCC(F)(F)CC3)ccc2n1	82108049	OPGBCCZTUBABEP-UHFFFAOYSA-N	279.290	2.514	0	50	CFAA	
Cc1nc(-c2cccc(C(=O)N3CCCOC3)c2)cs1	288441056	OCUIKYAEZVJEQA-UHFFFAOYSA-N	288.372	2.939	0	50	CFAA	
O=C(CCN1CCCCC1)N1CCC[C@@H]1c1nccs1	221369247	YVJQWQUFAGKOSD-CYBMUJFWSA-N	293.436	2.683	0	50	CFAA	
C[C@@H]1[C@@H](NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)CCC[C@H]1C	239377527	OBMQZIBNDRYDNT-ITGHMWBKSA-N	281.396	2.818	0	50	CFAA	
CCOc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1	96164913	SUFHLXLXGMKBDW-LLVKDONJSA-N	260.293	2.639	0	50	CFAA	
COC(=O)c1cnc2cc(Br)ccc2c1	95910898	GPLUSJRHUJLUHU-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
C/C(=C\C(=O)N1CCCC[C@H]1CN)c1ccc(F)cc1	178494520	ZASGJOHHYVRDOL-PABFRNLHSA-N	276.355	2.569	0	50	CFAA	
CCC(CC)NC(=O)[C@H](c1cccc(F)c1)N(C)C	95375853	ZICZDTDXIKQUPW-AWEZNQCLSA-N	266.360	2.733	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@@H](CN)C2)c2ccccc2n1	178585166	JMFDQXVWRSVXDM-ZDUSSCGKSA-N	297.402	2.779	0	50	CFAA	
CCCCN(C)C(=O)[C@H](c1ccccc1C)N(C)C	91645621	AWWLHFNIOXEYSH-HNNXBMFYSA-N	262.397	2.856	0	50	CFAA	
Cc1ccc2c(c1)c(CN[C@H]1CCCSC1)nn2C	534649929	SGEFAOQZMUBDKJ-LBPRGKRZSA-N	275.421	2.867	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2NC(=O)c1cncc(O)c1	264861699	PJQLZOCFHQACHG-MRXNPFEDSA-N	298.342	2.603	0	50	CFAA	
C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@]1(O)C(F)(F)F	261509063	ZMTDCSZCEVEBCD-CABZTGNLSA-N	297.317	2.947	0	50	CFAA	
CSCC[C@H](N)C(=O)NC1(c2ccccc2Cl)CC1	299782654	VZHAZNDUAPVEDZ-LBPRGKRZSA-N	298.839	2.526	0	50	CFAA	
Cc1n[nH]c(=NCC2(COc3ccccc3)CC2)s1	584900680	VCIMXTQLPHNEQM-UHFFFAOYSA-N	275.377	2.540	0	50	CFAA	
COc1cccc(C)c1C(=O)NC1(CO)CCCCCC1	670444174	IKTAFMUJRMHULQ-UHFFFAOYSA-N	291.391	2.819	0	50	CFAA	
CSCCc1ncnn1Cc1ccc(Cl)cc1	670440219	LHKUHAYGTJLSKC-UHFFFAOYSA-N	267.785	2.885	0	50	CFAA	
CN(C)[C@H]1CCC[C@@H]1NC(=O)c1cc(F)cc(Cl)c1	1565530467	YLBVRPYFMNOCHG-STQMWFEESA-N	284.762	2.692	0	50	CFAA	
O=C(NCc1ccnc(F)c1)c1cc(-c2ccccc2)[nH]n1	1586353551	KSXHNQDMDLPPPN-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
CC(C)=CC(=O)NCCCC[C@@H](C)NC(=O)C=C(C)C	408517845	XGZXTGRMPTXMKW-CQSZACIVSA-N	280.412	2.710	0	50	CFAA	
O=C(NCc1ccnc(C(F)(F)F)c1)NC1(C2CC2)CC1	572220561	BUXSMUNNUCMTLM-UHFFFAOYSA-N	299.296	2.842	0	50	CFAA	
Cc1occc1[S@](=O)CC(=O)Nc1ccc(F)cc1F	189657630	DUXQIDVQIBMKOK-HXUWFJFHSA-N	299.298	2.613	0	50	CFAA	
c1cn2c(n1)C[C@H](c1nc(-c3ccsc3)no1)CC2	193150465	FDTGWQHRLPKLAX-SECBINFHSA-N	272.333	2.725	0	50	CFAA	
CN(Cc1ccc(Cl)o1)Cc1n[nH]c2c1CCC2	216543941	FNAIHVLCIFZLDZ-UHFFFAOYSA-N	265.744	2.777	0	50	CFAA	
Sc1nnc(-c2ccc(Br)cc2)o1	4977826	IAUFUSRGSRXPQY-UHFFFAOYSA-N	257.112	2.788	0	50	CFAA	in-vitro
CCCCc1cc(NC(=O)c2cncc(F)c2)[nH]n1	132688900	LFUTUDRIFZLMNA-UHFFFAOYSA-N	262.288	2.539	0	50	CFAA	
COCCCNC(=O)/C(=C/c1ccco1)c1ccccc1	5017695	QWNLRKCWVHNEMN-DTQAZKPQSA-N	285.343	2.973	0	50	CFAA	
Cc1cccc(CN2CCC[C@@H]2C(=O)NC2CC2)c1C	121468546	CEALFZPTUDXDFF-MRXNPFEDSA-N	272.392	2.546	0	50	CFAA	
CCN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1	5444333	BOWMYSFEPWXLKO-UHFFFAOYSA-N	274.408	2.762	0	50	CFAA	
O=C(CCNC(=O)c1cccs1)Nc1ccccc1F	12976964	RGXYMVQXVYCDBK-UHFFFAOYSA-N	292.335	2.646	0	50	CFAA	
Cc1nc(-c2nccn2-c2cccc3c2CCO3)cn1C	1857710411	WAXXUWSYRKKEJZ-UHFFFAOYSA-N	280.331	2.516	0	50	CFAA	
Nc1cc(Br)ccc1OC(F)(F)F	2525757	FOJWHUFRHXEUBA-UHFFFAOYSA-N	256.021	2.930	0	50	CFAA	in-vitro
COc1ccc(C(=O)NCc2ccccc2)cc1OC	29920	MKWVXVLEKSXJMR-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	biogenic,in-vitro
Cc1cc(C)c(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)o1	237897952	YAFSPEJDDGNJRC-AVGNSLFASA-N	291.347	2.754	0	50	CFAA	
Nc1nccc(N2CCC(Cc3ccccc3)CC2)n1	128602339	FQXVAVGIVSHSCB-UHFFFAOYSA-N	268.364	2.518	0	50	CFAA	
C[C@H](NC(=O)N(C)C[C@H]1CCCC[C@H]1O)c1ccco1	252486726	MNUSAQZPSCSFIW-YNEHKIRRSA-N	280.368	2.533	0	50	CFAA	
O=C(O)C1(C(=O)Nc2ccc(OC3CCCC3)cc2)CC1	154801030	QNMCJEOPCIJFRF-UHFFFAOYSA-N	289.331	2.811	0	50	CFAA	
CC[C@@H](CC(=O)Nc1nnc[nH]1)c1ccc(C)cc1	156521280	UBGHBANURSKHEV-NSHDSACASA-N	258.325	2.636	0	50	CFAA	
OCCN(Cc1ccccc1)Cc1ccc(F)c(F)c1	217097	GNTOWMPKVJTUBJ-UHFFFAOYSA-N	277.314	2.959	0	50	CFAA	
Cc1nc2ccccc2n1C[C@@H](O)COCc1ccccc1	242947	IUQPRPHXLNIFNH-MRXNPFEDSA-N	296.370	2.922	0	50	CFAA	
Cc1ccccc1-c1n[nH]c(=NCc2ccoc2C)o1	1875271298	ZUJVUJQHDINBGG-UHFFFAOYSA-N	269.304	2.980	0	50	CFAA	
CC(C)Oc1cccc(N[C@@H](C)C2(S(C)(=O)=O)CC2)c1	1875275675	SVTUCNTUKMRQCJ-LBPRGKRZSA-N	297.420	2.851	0	50	CFAA	
CC(C)C[N@]1C[C@@H]1COc1ccc2c(c1)C[C@@H](C)O2	1875378640	IPJAIZXQPBMARS-SUYBPPKGSA-N	261.365	2.729	0	50	CFAA	
NC(=O)c1cc(-c2ccccc2OC(F)(F)F)ccn1	1875358110	JYZPNUKTERPIMO-UHFFFAOYSA-N	282.221	2.746	0	50	CFAA	
Cc1noc(C)c1CN1CCCC[C@@H]1c1cncnc1	1875311874	CRRLCXOQADRYOQ-OAHLLOKOSA-N	272.352	2.809	0	50	CFAA	
C=CC(=O)NCCc1c[nH]c2c(Cl)cc(F)cc12	1875375759	HSAVEOFTXUTMEJ-UHFFFAOYSA-N	266.703	2.805	0	50	CFAA	
CC(=O)CC(C)(C)C(=O)Nc1nnc(C(C)(C)C)s1	1775998377	AYBLHRKZAAKUAM-UHFFFAOYSA-N	283.397	2.779	0	50	CFAA	
Cc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)c(C)c1	127910	ZXZNIRNTMDRYTI-GOSISDBHSA-N	295.338	2.716	0	50	CFAA	
O=C1C[C@H](c2ccc3c(c2)OCO3)c2sccc2N1	12375091	XXOAPCCGPMUVSD-SECBINFHSA-N	273.313	2.951	0	50	CFAA	
CCc1ccc(NC(=O)Nc2n[nH]c3c2COCC3)cc1	887175769	IYRNMFHWGQFCKW-UHFFFAOYSA-N	286.335	2.689	0	50	CFAA	
CC(C)OC(=O)c1ccc(OC(=O)c2cccnc2)cc1	451763	OZBUFEKZQCAQSA-UHFFFAOYSA-N	285.299	2.866	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C(F)(F)F	1228451	BUKDWQICSAAFJH-AAEUAGOBSA-N	298.308	2.692	0	50	CFAA	biogenic
Cc1cc(Cl)ccc1OC[C@@H](O)CNC1CCCC1	2871494	WXWWENYFSXWZKH-AWEZNQCLSA-N	283.799	2.920	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccccc2F)c(C)c1	6699694	GAKDIMHHPZLKQN-UHFFFAOYSA-N	293.363	2.921	0	50	CFAA	
CCn1cc(CN(Cc2c[nH]c(C)n2)CC(C)C)cn1	55310610	XCBMXPDHHQFPJI-UHFFFAOYSA-N	275.400	2.593	0	50	CFAA	
COC(=O)c1ccc(O)c(SCN2CCCCC2)c1	8660898	RUTLKZGMHDOIAZ-UHFFFAOYSA-N	281.377	2.714	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2ccccc2F)c1	8704612	IREGLNGJPMKBBG-UHFFFAOYSA-N	286.306	2.828	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1cc(C)c(C)cc1C	9062045	IPBMHJYIYMLVLG-GFCCVEGCSA-N	255.383	2.689	0	50	CFAA	
CC(C)Oc1ccc(OCCN2C[C@H](C)O[C@@H](C)C2)cc1	20652549	XMYVFSCCOWFUCW-GJZGRUSLSA-N	293.407	2.962	0	50	CFAA	
CCSC[C@@H](C)NCc1noc(-c2ccco2)n1	67872394	ZNJJKUGNLQRMKQ-SECBINFHSA-N	267.354	2.561	0	50	CFAA	
COc1cc(C)sc1C(=O)Nc1cnc2n1CCCC2	67643553	NRVMIXXFOPYHDS-UHFFFAOYSA-N	291.376	2.850	0	50	CFAA	
O=C(O)c1cc(Cl)cn(Cc2ccc(Cl)cc2)c1=O	170170	FKEMRYXMRMEKCY-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
Cc1nn(C(=O)c2ccoc2C)c(C)c1Br	355922	QWHSWMFXAAUMJC-UHFFFAOYSA-N	283.125	2.852	0	50	CFAA	
CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72119232	CDSYGTRBSASFLN-ZDUSSCGKSA-N	285.347	2.601	0	50	CFAA	
CO[C@@H](C)C(=O)OCc1snc(Cl)c1Cl	253424429	FWFRPDATMZGJAK-BYPYZUCNSA-N	270.137	2.528	0	50	CFAA	
CC(C)CCN[C@H](C(=O)O)c1c[nH]c2ccccc12	36047645	CSSNEFYHYSDKOT-AWEZNQCLSA-N	260.337	2.929	0	50	CFAA	biogenic
Cc1cnc(C)c(N2CCC(CCn3cccn3)CC2)n1	77505923	KOYYYQGIHPOEAR-UHFFFAOYSA-N	285.395	2.597	0	50	CFAA	
N[C@@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1	261596617	AINXRARPKCXFEO-KRWDZBQOSA-N	295.386	2.663	0	50	CFAA	
c1ccc(CCN2CCCC[C@@H]2CCn2cccn2)nc1	77485134	YYNBFDDWASCSSC-QGZVFWFLSA-N	284.407	2.765	0	50	CFAA	
C[C@H](c1ccccc1)c1nccn1CCn1cccn1	71747119	NXIWMDABIWMYGJ-CQSZACIVSA-N	266.348	2.932	0	50	CFAA	
CSc1ccccc1N(C)C(=O)[C@@H]1CCCCO1	132337114	SZNFYHRPUVSIAY-LBPRGKRZSA-N	265.378	2.940	0	50	CFAA	
COC[C@H]1CN(C(=O)c2occc2C(C)C)CC(C)(C)O1	285523537	OOFMPWUYDYJEBC-GFCCVEGCSA-N	295.379	2.669	0	50	CFAA	
COc1ccc([C@H](C)N(C)c2cc(Cl)nc(N)n2)cc1	298708388	JKPVUYJBUZTUFU-VIFPVBQESA-N	292.770	2.918	0	50	CFAA	
CC[C@H](c1ncnn1-c1ccc(OC)cc1)N1CCCC1	91593116	YNDOFWLYHAHGKJ-OAHLLOKOSA-N	286.379	2.823	0	50	CFAA	
CC[C@@H](NCc1nncn1C)c1cccc(Cl)c1F	161560518	IJJRELBPTYTKLH-LLVKDONJSA-N	282.750	2.849	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)c1ccc(COC)s1	97601127	LHDFPDMRCIFTGY-NSHDSACASA-N	283.393	2.536	0	50	CFAA	
CC(C)n1cc(CN[C@@H]2CCOc3ccc(F)cc32)nn1	289666924	IONMRTOJGFRMRI-CQSZACIVSA-N	290.342	2.612	0	50	CFAA	
COc1nc(Br)ccc1Br	95495996	BWPLSYHFJSPIMR-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	
CN(C[C@@H]1CCOC1)C(=O)Nc1ccc2[nH]ccc2c1	95518031	BWFWTUUMYATKOE-NSHDSACASA-N	273.336	2.668	0	50	CFAA	
CC(C)NC[C@H](O)CO[C@H]1C[C@H](C)CC[C@@H]1C(C)C	244983914	IXLSSBPTUXEGSB-QXSJWSMHSA-N	271.445	2.823	0	50	CFAA	
COc1cc(C)c(CN2CCN3CCC[C@H]3[C@H]2C)cc1C	244734351	NDYMOTGQDAHZLB-WBVHZDCISA-N	288.435	2.981	0	50	CFAA	
CC(C)[C@H](NC(=O)Cc1cccs1)c1nccn1C	534629843	FFHFVFWOBILLKY-ZDUSSCGKSA-N	277.393	2.538	0	50	CFAA	
CC(C)(C)c1cc(CNC(=O)c2ccncc2Cl)[nH]n1	299770608	WUVLMMFBMNTQSA-UHFFFAOYSA-N	292.770	2.686	0	50	CFAA	
CC(C)c1ccc(NC(=O)NC[C@@H]2CCCN2)cc1	299797295	NBEZLEOENXZGJL-AWEZNQCLSA-N	261.369	2.684	0	50	CFAA	
CCOC(=O)c1nn(C)cc1/C=C/c1ncc(Cl)s1	585136113	QURVTIPBWHQTCB-SNAWJCMRSA-N	297.767	2.877	0	50	CFAA	
c1ccc([C@@H]2CN(C3CSCCSC3)CCO2)cc1	670440196	CRIBMMAOGVGZNC-HNNXBMFYSA-N	295.473	2.909	0	50	CFAA	
Cc1ccc(CNC(=O)C[C@@H]2CCOC2)c2cccnc12	670441943	FMUMYQAZFUPAGN-ZDUSSCGKSA-N	284.359	2.586	0	50	CFAA	
CCCCc1ncc(CN(C)C[C@@]2(C)CCN(C)C2)[nH]1	952981723	JXPNRIBMVTYTAA-INIZCTEOSA-N	278.444	2.526	0	50	CFAA	
Nc1nc(CCCN[C@H]2CCc3ccccc3C2)cs1	952869020	GJHKSLAQBSYFJO-AWEZNQCLSA-N	287.432	2.805	0	50	CFAA	
CN(C[C@@H]1Cc2ccccc2O1)C1CCSCC1	244633521	GEJMCLOYMLMLAN-AWEZNQCLSA-N	263.406	2.818	0	50	CFAA	
COc1cccc2c(N[C@H](C)C(=O)NC(C)C)ccnc12	408521299	OTNYQEXADWJVDA-LLVKDONJSA-N	287.363	2.568	0	50	CFAA	
O=C(Nc1ccncc1O)[C@H]1SCCc2sccc21	170593636	LOUPIHJRLPXIKW-LBPRGKRZSA-N	292.385	2.818	0	50	CFAA	
COC[C@@H](Cc1ccccc1)N(C)C(=O)c1ccoc1	189475909	HPRFFMQPZFBZKW-OAHLLOKOSA-N	273.332	2.609	0	50	CFAA	
Cc1ccc(F)c(-c2cc(NC(=O)c3ccon3)[nH]n2)c1	190110364	RXEPDOMKKPAJEO-UHFFFAOYSA-N	286.266	2.765	0	50	CFAA	
CCc1noc(C)c1CN[C@@](C)(c1noc(C)n1)C1CC1	573352236	CFOXSKAVYOGDBT-OAHLLOKOSA-N	290.367	2.652	0	50	CFAA	
C[C@@H](CNC(=O)Nc1ncccc1F)Oc1ccccc1	193950910	OPBHHHWSBQEVRO-NSHDSACASA-N	289.310	2.810	0	50	CFAA	
O=C(NC[C@H]1Cc2ccccc21)Nc1ccc2c(c1)OCO2	194259734	GUPNLPQLLGIYAY-GFCCVEGCSA-N	296.326	2.877	0	50	CFAA	
Cc1ccnc(NC(=O)C(C)(C)c2cccc(F)c2)n1	194680162	KZIVFLFNJHNMOR-UHFFFAOYSA-N	273.311	2.840	0	50	CFAA	
C[C@]1(CNc2ncnc3c2ncn3C2CC2)CC1(F)F	664401025	ZFXLWUSCEZWTLR-GFCCVEGCSA-N	279.294	2.618	0	50	CFAA	
Cc1nccc(N2CC[C@@H](N(C)c3ccccc3)C2)n1	664542972	KWIXXMKKYOIMEA-OAHLLOKOSA-N	268.364	2.500	0	50	CFAA	
Cc1cccc(NC(=O)N2CCC=C(Cl)C2)n1	583651496	NWUKSLYHLZNBKV-UHFFFAOYSA-N	251.717	2.750	0	50	CFAA	
CC[C@](C)(O)CNc1cc(-c2cccs2)ncn1	1615057065	RQLUANRCACPZJF-ZDUSSCGKSA-N	263.366	2.778	0	50	CFAA	
CC(C)c1oncc1NC(=O)c1cnc2n1CCCC2	1615550984	XZSONWKEPFSOQF-UHFFFAOYSA-N	274.324	2.583	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(CCCCc3ccccc3)C[C@@H]2C1	1775982678	NTXQNVYGRURXIJ-BJWYYQGGSA-N	259.393	2.712	0	50	CFAA	
CC(C)(O)[C@H]1CCCN(C(=O)Cc2cccc(Cl)c2)C1	219886849	QDYMLWKYFVSMOR-ZDUSSCGKSA-N	295.810	2.892	0	50	CFAA	
Cc1ccc(OCc2n[nH]c(-c3ccncc3)n2)cc1	17877583	VNKLUGFXMXKRMK-UHFFFAOYSA-N	266.304	2.754	0	50	CFAA	
CCCCC[C@H]1[C@@H](NCCN(C)C)CC[C@@H]1CC(=O)OC	19774442	XFNDXCULCBDGRM-OAGGEKHMSA-N	298.471	2.676	0	50	CFAA	
O=C(O)c1cc(Br)cc(-n2cccc2)c1	166588920	JAMBJPQTSHCOGM-UHFFFAOYSA-N	266.094	2.938	0	50	CFAA	
COc1cccc(-c2nccn2[C@@H]2CCCN(C)C2)c1	1857730264	OSZDXQQONJMGLX-CQSZACIVSA-N	271.364	2.825	0	50	CFAA	
CC1=C(C(=O)Nc2ccc3c(c2)NC(=O)CC3)CCCO1	153402254	VPPHPZHQWCSIAA-UHFFFAOYSA-N	286.331	2.594	0	50	CFAA	
COC(=O)CCNC(c1ccccc1)c1ccccc1	192435	LRVCJVAZSWBRAM-UHFFFAOYSA-N	269.344	2.929	0	50	CFAA	
CCOCCOC(=O)c1ccc(NC(=O)C(C)(C)C)cc1	1745236	NIZMOTAMZMKATF-UHFFFAOYSA-N	293.363	2.865	0	50	CFAA	
C[C@@H]1C[C@@H](N)CCN1C(=O)CCc1cccc(Cl)c1	237472423	IXHZXLJJEKJGTI-RISCZKNCSA-N	280.799	2.611	0	50	CFAA	
OCCN(Cc1cnc(C2CC2)o1)[C@H]1C[C@H]2CC[C@H]1C2	585124011	UOGDUVDPOZYQSZ-WHOFXGATSA-N	276.380	2.535	0	50	CFAA	
O=C(Nc1ccccn1)N1CCC(Nc2ccccn2)CC1	902848829	BBONWLPRGKAGNH-UHFFFAOYSA-N	297.362	2.585	0	50	CFAA	
Cn1cc(-c2ncccc2-c2nc(C3CCC3)no2)cn1	864091521	ZPMDTYSLYVKDEE-UHFFFAOYSA-N	281.319	2.800	0	50	CFAA	
COC(=O)c1cccc2c(N=c3cc[nH]cc3)cncc12	1875388936	VZUMEEORWUJZJP-UHFFFAOYSA-N	279.299	2.582	0	50	CFAA	
CN(C(=O)OC(C)(C)C)[C@@H]1[C@H]2CCO[C@H]2C1(C)C	253618391	YFIDPAMFLRRUJE-GMTAPVOTSA-N	255.358	2.667	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)[C@@H]1CC[C@@H]2C[C@H]2C1	403353097	GBFYMDHNHCNYSR-MQYQWHSLSA-N	279.380	2.669	0	50	CFAA	
O=C(CCN(CCCO)C1CC1)c1ccc(Cl)cc1	404376349	WGWMAXKGDOAPFQ-UHFFFAOYSA-N	281.783	2.760	0	50	CFAA	
Cn1cnc2nc(-c3cccc4cccnc34)ncc21	2100542658	CRKAKNKTADXUMD-UHFFFAOYSA-N	261.288	2.579	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N(C)C[C@H]3C[C@@H](O)C3)cc2c1	2325758813	WHFYGVFXPBMVMT-OTVXOJSOSA-N	298.386	2.695	0	50	CFAA	
C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1cccs1	2325864381	NHKJVRYYZJTIIQ-WOPDTQHZSA-N	263.410	2.869	0	50	CFAA	
C[C@H](Nc1ncc(Cl)c(O)n1)c1cncc(F)c1	2325878920	AJKBOFNLQWIFLG-LURJTMIESA-N	268.679	2.543	0	50	CFAA	
Cc1sc(NC(=O)Cc2ccccc2)c(C(N)=O)c1C	35368	TYECYBKXFAPQOG-UHFFFAOYSA-N	288.372	2.645	0	50	CFAA	
COc1ccc(CNC(=O)CCc2ccccc2O)cc1	125108	NOFZWKHXYTYVKX-UHFFFAOYSA-N	285.343	2.650	0	50	CFAA	
CCN(CC)C(=O)c1sc2nc(C)cc(C)c2c1N	183783	ZWOIRDALBFPIOZ-UHFFFAOYSA-N	277.393	2.977	0	50	CFAA	
Cc1cc2nc(SCC(=O)O)nc(C)c2cc1C	203273	QIXHXAXUUMNWCA-UHFFFAOYSA-N	262.334	2.732	0	50	CFAA	
CCc1c(C)sc(N)c1C(=O)NCc1cccnc1	374521	JTVIASQDTMEDAY-UHFFFAOYSA-N	275.377	2.526	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)c2cc3ccccc3oc2=O)C1	376585	KETSVDDDHPUALS-RYUDHWBXSA-N	285.343	2.911	0	50	CFAA	
Cn1cc(Cl)c(C(=O)NC2CCCCCC2)n1	468315	ZRMIRIFQFSCJKF-UHFFFAOYSA-N	255.749	2.526	0	50	CFAA	
C[C@@H]1CN(C(=O)C(C)(C)C)[C@H](C)CN1C(=O)C(C)(C)C	474450	HMORPXYMBVAYSU-VXGBXAGGSA-N	282.428	2.526	0	50	CFAA	
Cc1ccc(N[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1	1062267	ZOBUJIZPZPVSGV-INIZCTEOSA-N	294.354	2.735	0	50	CFAA	
COc1cccc(OCCNC(=O)c2ccc(C)cc2)c1	2873293	YBWODJAZIMIVNS-UHFFFAOYSA-N	285.343	2.812	0	50	CFAA	biogenic
CCc1cccc(NC(=O)CSCc2cc(O)n[nH]2)c1	2874474	UKOPIFJEAUDSBU-UHFFFAOYSA-N	291.376	2.550	0	50	CFAA	
CCOc1ccc(Cl)cc1/C=C1\SC(=N)NC1=O	4664754	IGECWPMTYIXKHI-POHAHGRESA-N	282.752	2.877	0	50	CFAA	
C[C@@H]1CC[C@@H](COC(=O)CN2CCCC2)[C@H](C)C1	4898716	TUWFNZHZUSMXEP-MCIONIFRSA-N	253.386	2.698	0	50	CFAA	
COc1cccc(Nc2ccc(N3CCCC3)nn2)c1	4941012	BYJHWTRRNJBEIN-UHFFFAOYSA-N	270.336	2.829	0	50	CFAA	
NC(=O)c1ccc(-c2ccccc2Br)o1	4942712	XKDXDVOUXLWVNV-UHFFFAOYSA-N	266.094	2.808	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)NCc2cccnc2)c(C)c1	4973532	PZVIGQITLXNRPN-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
CC(C)CN1CCC(NC[C@@H](C)Oc2cccnc2)CC1	67975269	UTMDCNHXFCRCAK-OAHLLOKOSA-N	291.439	2.559	0	50	CFAA	
C[C@H]1C[C@@H]1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12	1363945754	NTZWYKVNKIRRHH-FSPLSTOPSA-N	284.241	2.571	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@@H]1CCCN1C(=O)C(C)C	65365322	KUEZPMHVYSSVKX-AWEZNQCLSA-N	292.354	2.720	0	50	CFAA	
O=C(O)c1cccc2c1C(=O)N(Cc1cccs1)C2	1304671	VWVPWLGLDOABBA-UHFFFAOYSA-N	273.313	2.602	0	50	CFAA	
Cc1nonc1CC(=O)N1CCC[C@@H](c2ccccc2)CC1	216267814	HIEWBVLQEPAIEH-OAHLLOKOSA-N	299.374	2.717	0	50	CFAA	
Cc1sc(-c2cccnc2)nc1OC(=O)C1CC1	3116634	WYXKCEZCUXITDP-UHFFFAOYSA-N	260.318	2.829	0	50	CFAA	
CCn1ccnc1[C@H](C)NC(=O)N1CC(C)(C)[C@@H]1C1CC1	334094489	QKJSDNQNHIAJPC-AAEUAGOBSA-N	290.411	2.794	0	50	CFAA	
COCC1(c2noc([C@H]3CCCO3)n2)CCCCC1	329514100	LUFJVDLYKFQZQE-LLVKDONJSA-N	266.341	2.769	0	50	CFAA	
C[C@H]1C[C@@H](CN2CCCN(C3CCCC3)CC2)CCO1	334307775	DOGPIUPIHYORGH-HOTGVXAUSA-N	280.456	2.752	0	50	CFAA	
c1ccc(C[C@H]2CCN(Cc3cncnc3)C2)cc1	155084165	SGHZEFVDPRSDBX-OAHLLOKOSA-N	253.349	2.541	0	50	CFAA	
Cc1c[nH]nc1CN1CCO[C@@H](c2ccc(F)c(F)c2)C1	365662129	SXMLVVMVOIAIMZ-OAHLLOKOSA-N	293.317	2.570	0	50	CFAA	
CC[C@@H](Cn1ccnc1)n1cnc2c(C)cccc2c1=O	32565306	TWXJBBXDAISQRD-ZDUSSCGKSA-N	282.347	2.553	0	50	CFAA	
Cc1cc2cc[nH]c2cc1NC(=O)c1cnn2cccnc12	444448062	JVJVIUZXERZXAQ-UHFFFAOYSA-N	291.314	2.771	0	50	CFAA	
Cc1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]32)ns1	335457441	SIMPWCPIOQBGPE-JQWIXIFHSA-N	250.367	2.856	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1)c1c[nH]c2ncccc12	40556330	IMPUIAZZTFMPNC-UHFFFAOYSA-N	291.307	2.503	0	50	CFAA	
Cc1ccnc2ccc(C(=O)N(C)C[C@@H]3CCCN3C)cc12	335601717	YIGYYQQDPBWUOB-HNNXBMFYSA-N	297.402	2.709	0	50	CFAA	
CC[C@H](O)CN1CCC(c2cccc(OC)c2)CC1	171648327	PBACRTCDPDSUEQ-HNNXBMFYSA-N	263.381	2.646	0	50	CFAA	
CC[C@H](C)C(=O)c1c(O)c(C)c(O)c(C)c1OC	225550110	QMIYXGPKSPBDTD-ZETCQYMHSA-N	252.310	2.952	0	50	CFAA	biogenic
c1cc(C2CCCC2)sc1CN1CCNCC1	222563614	FWKQDOAKVWCSBH-UHFFFAOYSA-N	250.411	2.811	0	50	CFAA	
CCc1ccc2ncn([C@@H](CC)Cn3ccnc3)c(=O)c2c1	43144710	IEUGJDXIIOARMF-AWEZNQCLSA-N	296.374	2.807	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)CO[C@@H](C)CC)C1	131565815	PTEAWKMEPXVNRW-QWHCGFSZSA-N	273.442	2.936	0	50	CFAA	
Cc1nc(-c2ccncc2)nc(N2CCC(C)(O)CC2)c1C	177072659	KWBHKVPPOZFJEL-UHFFFAOYSA-N	298.390	2.507	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccc(OC)nc2OC)c1	96153126	YRAVVFXMZSGASE-UHFFFAOYSA-N	286.331	2.516	0	50	CFAA	
CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C)C	92078714	MEGMGYUHKUNVPG-CYBMUJFWSA-N	266.360	2.733	0	50	CFAA	
Cc1ccc2ncnc(N[C@H]3CCOC3(C)C)c2c1	295898722	CINWFHZFZQPUEO-ZDUSSCGKSA-N	257.337	2.918	0	50	CFAA	
O=C(N[C@H]1CCCO[C@@H]1c1ccncc1)C1=CCCC1	299745259	XEXASNYIGDQRFR-LSDHHAIUSA-N	272.348	2.528	0	50	CFAA	
CN(C[C@H]1CCCO1)C(=O)NC/C=C/c1ccccc1	534639269	QMKMULGMOFRQCZ-FUVBFXSKSA-N	274.364	2.520	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@H](c2ccccc2)C1	299778490	PUZQDAVOISZRHS-INIZCTEOSA-N	297.402	2.975	0	50	CFAA	
Cc1c[nH]c(CN(C)C(=O)Nc2ccc(Cl)nc2C)n1	299783508	ZABYOGOXBXGRQF-UHFFFAOYSA-N	293.758	2.739	0	50	CFAA	
Cc1cc(C)cc(N2CCN(C(=O)[C@H]3CC3(C)C)CC2)c1	825131989	GWWHRLYUFHUCQC-MRXNPFEDSA-N	286.419	2.998	0	50	CFAA	
CCN1CCCC[C@@H]1c1nc(COC)nn1C(C)C	670456676	ANOMNVNZLGPENV-GFCCVEGCSA-N	266.389	2.552	0	50	CFAA	
C[C@@H]1[C@@H](Nc2nnnn2-c2ccccc2)CCC[C@H]1C	239667166	BPFDMCDSJFPSCR-DYEKYZERSA-N	271.368	2.899	0	50	CFAA	
c1ccc([C@@H](Cn2cccn2)NCCCn2cccn2)cc1	952980958	BDMQSYRBKAFXRG-QGZVFWFLSA-N	295.390	2.501	0	50	CFAA	
Cc1nc(Cl)cc(N2CCS[C@H]3CC[C@@H]32)n1	585098933	SKQDWLCIQJBULF-IUCAKERBSA-N	255.774	2.523	0	50	CFAA	
NCCCC(=O)Nc1ccc(Oc2ccccc2)cn1	170678088	PQPMVZPWCKKYSQ-UHFFFAOYSA-N	271.320	2.551	0	50	CFAA	
Cc1noc(C)c1[C@H](C)C(=O)Nc1cc(C(=O)O)cs1	191363586	KDKSCNQETOGJSX-LURJTMIESA-N	294.332	2.793	0	50	CFAA	
COc1cccc2c1CCN(C(=O)Nc1ccccn1)CC2	192584711	SKIYYVYUNBBJEX-UHFFFAOYSA-N	297.358	2.723	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCN(C2CCCC2)CC1	239704	VLZIFWVTKGRZIY-UHFFFAOYSA-N	276.355	2.526	0	50	CFAA	
c1cn(CCCN(CC2CCC2)C[C@H]2CCCO2)cn1	1506417528	MVFRHMOYCJGGOE-MRXNPFEDSA-N	277.412	2.554	0	50	CFAA	
CC[C@H](C(=O)NC(C)(C)C)N1C[C@H]2CC=CC[C@H]2C1	1506405159	LPRILJHUWXCOBD-HZSPNIEDSA-N	264.413	2.578	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cc(C(C)C)no1	1529111472	YXVCDLNELSLIHG-UHFFFAOYSA-N	263.297	2.909	0	50	CFAA	
Cc1ccc(CN2CCO[C@H](CO)[C@H]2c2ccccc2)cc1	1529112602	OMUPTXHIQVUESO-RTBURBONSA-N	297.398	2.929	0	50	CFAA	
CCCc1cnc(C)nc1N[C@H](C)c1ncc(C)[nH]1	1529174995	ZKKJZYSJKFWQJE-SNVBAGLBSA-N	259.357	2.942	0	50	CFAA	
CN(CCn1cnc2ccccc21)Cc1cnsc1	1857683214	YALAWHCVDDTVAE-UHFFFAOYSA-N	272.377	2.625	0	50	CFAA	
CC(C)c1ccoc1C(=O)N(C)C[C@H]1CCCN1C	421715975	ZIFOAGCGOUAJJG-GFCCVEGCSA-N	264.369	2.569	0	50	CFAA	
CCS[C@@H]1CCC[C@H](NC(=O)[C@H]2CCCOC2)C1	245338791	OOCXCHYRACBIGW-RWMBFGLXSA-N	271.426	2.594	0	50	CFAA	
CC(=O)O[C@@H](C(=O)NCCc1ccccc1)c1ccccc1	5495613	NVBOEGNMVKLHOS-QGZVFWFLSA-N	297.354	2.650	0	50	CFAA	
COc1ccc2[nH]c3c(c2c1)CN(C(=O)C(C)C)CC3	12296634	ICJIGVIGSCPBGR-UHFFFAOYSA-N	272.348	2.717	0	50	CFAA	biogenic
Cc1cc(C)c(OCCN2CCOCC2)c(Cl)c1	19770620	DQRGXWAATLFBGK-UHFFFAOYSA-N	269.772	2.668	0	50	CFAA	
Cc1nn(C)c2c1[C@H](NC(=O)/C=C/c1ccccc1)CCC2	1857693990	WAHAUMVKDRPICU-AYJWMTRPSA-N	295.386	2.936	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CCCO2)nc(-c2ccccc2)n1	331677034	XYVQWLAOOFZPGZ-CYBMUJFWSA-N	283.331	2.570	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)cc1	12289072	JRDUHCQHWWEBQK-BZUAXINKSA-N	277.408	2.998	0	50	CFAA	
C[C@H](Sc1nccn1C)C(=O)N[C@H]1CCCC[C@H]1C	243848449	REXLRZKVEGPCRU-WOPDTQHZSA-N	281.425	2.596	0	50	CFAA	
c1coc(-c2ccc(CN3C[C@H]4CCN[C@H]4C3)cc2)c1	248098940	ONQNTCASKDYLDP-CVEARBPZSA-N	268.360	2.740	0	50	CFAA	
C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O	34189055	LHFKHAVGGJJQFF-UEOYEZOQSA-N	263.381	2.898	0	50	CFAA	biogenic,in-vitro
CC1(C)C[C@@H](O)CN(C(=O)c2ccc3cccc(O)c3c2)C1	1875284696	HMFSKXMCZJRDEH-CQSZACIVSA-N	299.370	2.778	0	50	CFAA	
NCC[C@H]1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)[nH]2)C1	1875292633	OCNVPQMNZUWFRA-UKRRQHHQSA-N	297.402	2.929	0	50	CFAA	
COCC1(C(=O)Nc2cnc3ccc(F)cc3c2)CC1	1875276859	JLILUKFMCUMQTN-UHFFFAOYSA-N	274.295	2.739	0	50	CFAA	
Cc1cccc2sc(N3CC[C@H](Cn4ccnn4)C3)nc12	894487173	PWGHYYKFRSMJSG-LBPRGKRZSA-N	299.403	2.723	0	50	CFAA	
CC(C)c1ccc([C@H](C)n2ncc3cn(C)nc3c2=O)cc1	899360828	QCQVDYLSDKGVLU-LBPRGKRZSA-N	296.374	2.863	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)NC[C@H](CC1CC1)C(=O)O	405285629	DQPAMMZNCAHSQN-NSHDSACASA-N	295.766	2.879	0	50	CFAA	
O=C(O)[C@H]1c2ccccc2CCN1CC1CC(F)(F)C1	383094314	WMGVRDBQOROWAN-CYBMUJFWSA-N	281.302	2.716	0	50	CFAA	
S=c1oc(-c2ccncc2)nn1CNc1ccccn1	4502108	VHEPSGXYXVZQIM-UHFFFAOYSA-N	285.332	2.732	0	50	CFAA	
C[C@@H](c1ccc(-c2nc(C3CC3)n(C)n2)cc1)N(C)C	2100483249	FQNWKISOCDMCSG-NSHDSACASA-N	270.380	2.982	0	50	CFAA	
NC1(C(=O)Nc2cccc3c2COCC3)CCCCCC1	2325774621	DDYBEZMEIOIGDB-UHFFFAOYSA-N	288.391	2.750	0	50	CFAA	
Cc1cc(C)c(OC[C@H](O)CN2CCCCC2)c(C)c1	234852	ZIIMWQZHHUGSFL-MRXNPFEDSA-N	277.408	2.837	0	50	CFAA	
Cc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1	242827	MZMROSHHZKEXCF-UHFFFAOYSA-N	272.329	2.556	0	50	CFAA	
CCOc1ccc2oc(C)c(C(=O)OCCOC)c2c1	2407561	QJMYYTSZWJASJW-UHFFFAOYSA-N	278.304	2.943	0	50	CFAA	
CCc1nnc(NC(=O)CCc2ccc(C)o2)s1	2708061	KCOBRWKUEOSGAB-UHFFFAOYSA-N	265.338	2.573	0	50	CFAA	
COCCNC(=S)Nc1cc(C)ccc1OC(F)F	2809100	JIHZMZZEGOLQMQ-UHFFFAOYSA-N	290.335	2.529	0	50	CFAA	
CCOC(=O)c1sc(Nc2ccccn2)nc1C	4865987	GETZTFOXMXDGPW-UHFFFAOYSA-N	263.322	2.767	0	50	CFAA	
Cc1cc(=O)[nH]c(SCCOc2ccccc2C)n1	6645811	IONMMVOPQVVOHH-UHFFFAOYSA-N	276.361	2.558	0	50	CFAA	
CCOC(=O)C1CCN(CCCOc2ccccc2)CC1	6702986	VUILWWLHMVLGCX-UHFFFAOYSA-N	291.391	2.731	0	50	CFAA	
CC(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)(C)C	8782288	GARPSKXNQPEXKL-UHFFFAOYSA-N	272.348	2.675	0	50	CFAA	
CCn1cncc1Cn1cc(C[C@H](C)c2ccccc2)nn1	67473288	UVHSGIGHDBLHDA-AWEZNQCLSA-N	295.390	2.889	0	50	CFAA	
Cn1cc(C(F)(F)F)nc1-c1ccc(C#N)cc1	225726985	XTSXCDBLOZIKDY-UHFFFAOYSA-N	251.211	2.978	0	50	CFAA	
Cc1ccccc1SCC(=O)N[C@@H](C)c1cnn(C)c1	67856519	PVKVLSINBVIDPB-LBPRGKRZSA-N	289.404	2.698	0	50	CFAA	
Fc1cnc2[nH]cc(I)c2c1Cl	66054261	GQIXDQQTKUFJIN-UHFFFAOYSA-N	296.470	2.960	0	50	CFAA	in-vitro
O=C1CCCN1CC[C@H]1CCCCN1CCC(F)(F)F	67921724	CJLVKXKJXOZBFJ-GFCCVEGCSA-N	292.345	2.806	0	50	CFAA	
CNC(=O)C[C@@H](C)N(C)Cc1[nH]c2ccc(F)cc2c1C	67884444	DPGFSQIOUTUOBU-SNVBAGLBSA-N	291.370	2.572	0	50	CFAA	
CC(C)c1nc([C@H]2CCCO2)n(-c2ccccn2)n1	65533801	PZILPMJZHIFJQG-LLVKDONJSA-N	258.325	2.637	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccs1	270043	BBLVFYLXLYPJLA-SNVBAGLBSA-N	279.386	2.888	0	50	CFAA	
OCc1ccc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)cc1	253086674	BZPRYRHYLODXGN-KZNAEPCWSA-N	289.419	2.694	0	50	CFAA	
CN1C[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C1=O	336094657	OQXXFIXLHQUARG-OAHLLOKOSA-N	298.317	2.634	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCN2C(=O)C2CC=CC2)C1	374165124	XYTCIQBLQZQLFZ-OEAJRASXSA-N	277.408	2.741	0	50	CFAA	
CCC(C)(C)NC(=O)[C@H](C)Oc1ccc(F)cc1	49936598	OTQHZVGCLWAVHO-JTQLQIEISA-N	253.317	2.898	0	50	CFAA	
C[C@@H](N[C@H](c1ccc(F)cc1)C1CCC1)C(=O)O	237360105	XBXHBQCLLQPWKJ-RNCFNFMXSA-N	251.301	2.730	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)c1cnn(C(C)C)c1	82116357	BWCMCIBQASBKOP-HNNXBMFYSA-N	293.411	2.885	0	50	CFAA	
CC[C@@H](NC(=O)C1(c2ccccc2F)CC1)[C@H]1C[C@@H](O)C1	220266879	IXWZIFZGLYAYCP-LALPHHSUSA-N	291.366	2.523	0	50	CFAA	
CC(C)n1nccc1-c1ncc(F)c(N2CCCC2)n1	426724070	YVGVDDJNVXXEPK-UHFFFAOYSA-N	275.331	2.660	0	50	CFAA	
CNC(=O)c1ccc(OC)c(-c2cccc(OC)c2F)c1	96150046	CCYMRQFDMDEDRM-UHFFFAOYSA-N	289.306	2.870	0	50	CFAA	
Cc1nc(Cn2sc3ccccc3c2=O)cs1	95358446	XSMNRVHCEVBSPD-UHFFFAOYSA-N	262.359	2.876	0	50	CFAA	
COc1cc(C)c(CN(C)C2CCOCC2)cc1C	97743040	DPOBJGHAZHDTLM-UHFFFAOYSA-N	263.381	2.923	0	50	CFAA	
O=c1cnc2cc(C(F)(F)F)c(Br)cc2[nH]1	95831119	GHVNWUZZIUWCBT-UHFFFAOYSA-N	293.042	2.704	0	50	CFAA	
Cc1nc(O)cc(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1	244715896	LEEBQPTXNWSANP-CZUORRHYSA-N	275.396	2.891	0	50	CFAA	
CCc1oc2ccccc2c1CN1CC[C@@H](CN)C1	347102623	MQMBROOVKUVJHF-LBPRGKRZSA-N	258.365	2.776	0	50	CFAA	
CCOC(=O)[C@@H]1[C@H]2C[C@H](OCc3ccccc3)C[C@H]21	252587280	WYVSDEXSIHSXFJ-VLRMEEEOSA-N	260.333	2.791	0	50	CFAA	
O=c1ccc(Br)cn1-c1ccc(F)cc1	255187510	FABSKFHHYQEYBO-UHFFFAOYSA-N	268.085	2.739	0	50	CFAA	
CC(C)c1nc(Cc2nnc([C@H]3CCOC3)o2)cs1	299740477	AZKJTEOWLJFTHQ-VIFPVBQESA-N	279.365	2.744	0	50	CFAA	
CC(C)CC1(CNC(=O)CCc2cn[nH]c2)CCC1	629969302	CSIJTBOJVQIECC-UHFFFAOYSA-N	263.385	2.675	0	50	CFAA	
CC(=O)N1CCC[C@H](Nc2nccc3ccccc23)C1	584903989	CCMWADPNAUWWLR-AWEZNQCLSA-N	269.348	2.658	0	50	CFAA	
CC(=O)[C@@H]1COc2ccc(Br)cc2C1	675063297	BEYHIUHATNZSKG-VIFPVBQESA-N	255.111	2.589	0	50	CFAA	
OCc1c(Br)cc(F)cc1Br	79063940	FQRVRSIZRGCUQG-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	in-vitro
Brc1cncc(NC[C@@H]2CCC=CO2)c1	186699688	GYTOTUZBAJGOPF-NSHDSACASA-N	269.142	2.949	0	50	CFAA	
CSCc1cccc(CN[C@@H]2CCO[C@@H]2C)c1	188724841	MYDRCNHZQIVZIS-BXUZGUMPSA-N	251.395	2.817	0	50	CFAA	
C[C@@H]1CCN(Cc2cccc3ncccc23)[C@H](CO)C1	639938406	WKSTXGYTZOOBKE-HIFRSBDPSA-N	270.376	2.828	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@H]1Nc1cncc(-n2cncn2)n1	585087256	PGYUYDBHZFAKLZ-VXGBXAGGSA-N	286.383	2.684	0	50	CFAA	
OC[C@@H](O)CSCc1ccc(Cl)cc1Cl	86660514	CUJSOTGGUJTDAB-SECBINFHSA-N	267.177	2.580	0	50	CFAA	
CCCCN(Cc1cccnc1)Cc1cnc(C)nc1	1506425000	AXXIZEDBACQLBY-UHFFFAOYSA-N	270.380	2.982	0	50	CFAA	
CC(=O)N[C@H]1CCN(Cc2cc3ccccc3s2)C1	215182292	YEVQACRKHGPFLM-ZDUSSCGKSA-N	274.389	2.612	0	50	CFAA	
CN(Cc1sccc1Cl)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1	1704299764	SSFQXSXRYGNIHJ-OUAUKWLOSA-N	298.839	2.748	0	50	CFAA	
Cc1nc(N[C@H](C)C(=O)O)c2oc3ccccc3c2n1	5192605	IWVUSUNIFRXFTI-SSDOTTSWSA-N	271.276	2.569	0	50	CFAA	
COc1ccc2nc(SCC(=O)NC(C)(C)C)[nH]c2c1	5075155	MXUKRYOLSNJBPF-UHFFFAOYSA-N	293.392	2.578	0	50	CFAA	
COc1cccc(NC(=O)Cn2cnc3ccccc32)c1	5198882	XGCINNGJNLZVOB-UHFFFAOYSA-N	281.315	2.684	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)cc1OC	5729821	IWVGVUFXHMKTRI-XOKHGSTOSA-N	291.391	2.660	0	50	CFAA	
CC(C)=CCC[C@H](C)CN1CCc2nncn2CC1	11870994	KLIMHZJCOYNFPG-AWEZNQCLSA-N	262.401	2.519	0	50	CFAA	
CCCCCCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1	12864730	XCSBDJFKCPHQDK-UHFFFAOYSA-N	296.455	2.968	0	50	CFAA	
C[C@@H](c1nccs1)N(C)Cc1ccc2nn[nH]c2c1	19812649	BMNTZJOPTLHBLO-VIFPVBQESA-N	273.365	2.607	0	50	CFAA	
CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O	404009	LWLLHOVWIFISMG-UHFFFAOYSA-N	299.248	2.615	0	50	CFAA	in-vitro
Cc1cccnc1C(F)(F)C(=O)N(C)C(C)(C)C	843713411	QEKKPSBTBRFYBP-UHFFFAOYSA-N	256.296	2.739	0	50	CFAA	
COC(=O)c1ccc2nccc(N3CC[C@@H](C)C3)c2c1	1875319717	OWLWNSXMKWLOSN-LLVKDONJSA-N	270.332	2.868	0	50	CFAA	
Cc1ccc(CN(CCO)c2nc3ccc(F)cc3o2)o1	893633480	LYIDTULMZCSMNP-UHFFFAOYSA-N	290.294	2.867	0	50	CFAA	
CC(C)(C)SCCN1CCC(N2CCCCC2=O)CC1	253393835	SWRCFQFSKWFYSY-UHFFFAOYSA-N	298.496	2.995	0	50	CFAA	
Cc1cccc(C(=O)N2C[C@H](C(=O)O)CC[C@H]2C)c1Cl	263521896	RILONNROCRSVRE-GHMZBOCLSA-N	295.766	2.974	0	50	CFAA	
Cc1nonc1CN1CCO[C@H](c2ccccc2Cl)C1	265101095	DVXQFCQBNXGZDU-AWEZNQCLSA-N	293.754	2.605	0	50	CFAA	
Clc1cnn(CCN2CCc3ccccc3CC2)c1	514844375	ZUOMQZIIJLHGQV-UHFFFAOYSA-N	275.783	2.637	0	50	CFAA	
CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1)C2=O	19312813	BEKASYPWNZBBMK-UHFFFAOYSA-N	290.794	2.565	0	50	CFAA	biogenic
CCO[C@H]1C[C@@H](N(C)C(=O)Nc2c(C)n[nH]c2C)C1(C)C	2325736905	ZCWXMCICQVFNKW-NEPJUHHUSA-N	294.399	2.694	0	50	CFAA	
Cc1cc(NC(=O)COc2ccc(Cl)cc2C)no1	68289	OHTQTSIBVOLUEY-UHFFFAOYSA-N	280.711	2.962	0	50	CFAA	
O=C(COc1ccccc1Cl)Nc1nccs1	94367	YYVYAGAXQNCOCN-UHFFFAOYSA-N	268.725	2.814	0	50	CFAA	
NC(=O)c1ccsc1NC(=O)c1ccc(Cl)cc1	102634	JTLAXJUKOQLFEM-UHFFFAOYSA-N	280.736	2.753	0	50	CFAA	
CC1(C)[C@@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)O	123448	JLAQFPUXVWQINN-CXAGYDPISA-N	289.375	2.830	0	50	CFAA	
CNc1nc(C)c(C(=O)OCc2ccccc2)s1	202645	NTTORKPXEGRXKB-UHFFFAOYSA-N	262.334	2.850	0	50	CFAA	
Cc1cccc(NC(=O)COc2ccccc2C)n1	299684	FBQZIFINKGMUAF-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
COc1ccc(C)cc1NC(=O)c1ccccc1C(=O)O	410318	OHXANRVUSMNCDA-UHFFFAOYSA-N	285.299	2.954	0	50	CFAA	
O=C(O)[C@H]1CC[C@@H](N=c2ccc(-c3ccccc3)n[nH]2)CC1	2356147995	BMXDBGKUBRWBHX-OKILXGFUSA-N	297.358	2.621	0	50	CFAA	
CC(=O)CCc1ccc(OCCCCn2cncn2)cc1	2844498	OUWVJTPMXYCHRV-UHFFFAOYSA-N	287.363	2.659	0	50	CFAA	
COc1ccc(OS(=O)(=O)CCc2ccccc2)cc1	3122872	SSMWSXPGCGUDJM-UHFFFAOYSA-N	292.356	2.647	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)Cc1ccccc1	6741216	JVBFMEIRURQOFU-OCCSQVGLSA-N	267.394	2.685	0	50	CFAA	
CC(C)(C)OC(=O)NC12CCC(C(=O)O)(CC1)CC2	59812809	PIRWVWMHESZXMT-UHFFFAOYSA-N	269.341	2.689	0	50	CFAA	
COc1ccccc1CCCN(C)Cc1cc(C)[nH]n1	20210894	MRGDYSVLMLNFGK-UHFFFAOYSA-N	273.380	2.791	0	50	CFAA	
COc1ccc(C(=O)Nc2cnc3n2CCCC3)c(C)c1	67983441	ORZAPZOCYRBZKM-UHFFFAOYSA-N	285.347	2.789	0	50	CFAA	
O=C1c2ccccc2C(=O)N1Cc1ccc(Cl)nc1	19276662	VJWRGOSBPDZVMI-UHFFFAOYSA-N	272.691	2.531	0	50	CFAA	
CCOc1ccc2[nH]c(=O)c(CN3CC=CCC3)cc2c1	67879594	YQCSXKBERBNECC-UHFFFAOYSA-N	284.359	2.689	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCN3CCCC[C@@H]23)c(C)s1	229385418	VFIWHWWVHRJLBL-KGLIPLIRSA-N	278.421	2.722	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccco1)N1CCO[C@@H]2CCCC[C@H]21	230086994	LBEYVJJJLGRGFX-KYEXWDHISA-N	275.348	2.553	0	50	CFAA	
COc1ccc([C@@H](C)N[C@H]2CC[C@H](O)CC2)c(F)c1	253369782	IBOCODXXPZJIMU-IJLUTSLNSA-N	267.344	2.788	0	50	CFAA	
COCCCOc1cc(C[C@@H](CO)C(C)C)ccc1OC	33977184	UAPTTWMKOMYVNB-HNNXBMFYSA-N	296.407	2.918	0	50	CFAA	in-vitro
O=C(NCCCF)N1CC[C@H](Cc2ccccc2)C1	123908386	CDNJMHRJTNYMSM-CQSZACIVSA-N	264.344	2.620	0	50	CFAA	
CC(C)N(C)Cc1nc(-c2ccc3c(n2)CCCC3)no1	329745550	YNBUZBXAPIGYTF-UHFFFAOYSA-N	286.379	2.851	0	50	CFAA	
Cc1cnc(CN(C)Cc2cnc(-c3cccs3)nc2)[nH]1	216543804	FDEHSMCZGIPCNR-UHFFFAOYSA-N	299.403	2.869	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NC(=O)c1nn[nH]c1-c1ccccc1	188422541	PTQSDFRSWWBQME-AAEUAGOBSA-N	284.363	2.780	0	50	CFAA	
CNc1ccc(C(=O)N2CCCN(C)c3ccccc32)cn1	286348195	GWSSBCPMMMSLKF-UHFFFAOYSA-N	296.374	2.610	0	50	CFAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)NCc2ncc[nH]2)C1	426538397	LVUXIONYUCFBMM-IAQYHMDHSA-N	276.384	2.520	0	50	CFAA	
CCc1ccc(C(=O)N(C)[C@H](C)c2ccncn2)s1	222694688	ZIBZECVEGFESIP-SNVBAGLBSA-N	275.377	2.934	0	50	CFAA	
C[C@@H](c1ccncn1)N(C)C(=O)c1cc2ccccc2n1C	220439450	DAMNOPZKQBKPRX-LBPRGKRZSA-N	294.358	2.802	0	50	CFAA	
CC(C)CCn1cc(C(=O)O)c2ccccc2c1=O	334162740	YRZMUCMSERVQJY-UHFFFAOYSA-N	259.305	2.746	0	50	CFAA	
COc1ccc(C)c(NC(=O)NCCCSC)c1	95502401	DAOJCRRKYAOFOT-UHFFFAOYSA-N	268.382	2.878	0	50	CFAA	
CCc1nc2ccccc2c(C(=O)NC2CC2)c1C	298201054	SFUXKQDDEIEYEF-UHFFFAOYSA-N	254.333	2.998	0	50	CFAA	
Cc1nccc(N[C@H](C)c2ccc3c(c2)OCCO3)n1	266148408	JIFJLDXVTKPXFP-SNVBAGLBSA-N	271.320	2.729	0	50	CFAA	
O=C(c1ccns1)N1CCC[C@H]1c1cccnc1	1353403041	PXOIGZXWNFEDAH-NSHDSACASA-N	259.334	2.515	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@@H]1C(=O)O)c1cccc(Cl)c1	269093753	XQHIYFUTGKJJKB-JOYOIKCWSA-N	281.739	2.519	0	50	CFAA	
c1ccc(Cc2nccc(NC[C@@H]3CCCO3)n2)cc1	272335677	AVGCVSQIWUYQSW-AWEZNQCLSA-N	269.348	2.658	0	50	CFAA	
CCCOc1ccccc1NC(=O)N(C)C1(CO)CCC1	585137953	CRTOBRFNEMVQFO-UHFFFAOYSA-N	292.379	2.854	0	50	CFAA	
O=C(COCC(F)(F)F)NCc1ccc(C(F)F)cc1	274255071	VLMPOJDMMRSIAS-UHFFFAOYSA-N	297.223	2.819	0	50	CFAA	
CC[C@H](N[C@@H]1CCCC[C@H]1O)c1ccc2c(c1)OCCO2	186792782	NIJRADDBFURIJZ-RRFJBIMHSA-N	291.391	2.802	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ccncn1	585120875	SDHFCPVPHIJMRY-RZLSGREXSA-N	285.391	2.966	0	50	CFAA	
CN(C(=O)[C@H](CN)c1ccccc1)c1ccc(F)c(F)c1	170048819	AXOHYDMSNUTFTR-CYBMUJFWSA-N	290.313	2.670	0	50	CFAA	
Cc1cc(NC2CCN(CCc3ccccc3)CC2)n(C)n1	170596051	SFBGXUASDUHSAT-UHFFFAOYSA-N	298.434	2.848	0	50	CFAA	
Cc1nn(-c2ccccc2)c(C)c1NCc1ncccn1	192647279	UGGSAFTWZICLFL-UHFFFAOYSA-N	279.347	2.891	0	50	CFAA	
CCN(CC)CCCN(C)Cc1ccc(OC)cc1	193456892	TYNVMHOABSGPAT-UHFFFAOYSA-N	264.413	2.859	0	50	CFAA	
O=C(N=c1cc(C2CCCCC2)[nH][nH]1)Nc1cccnc1	583844460	KKHLEZGGAPBXOC-UHFFFAOYSA-N	285.351	2.918	0	50	CFAA	
O=C(C/C=C/c1cccc(F)c1)N[C@]12CCC[C@H]1NCC2	1614994928	UKUKUKSSBCDKHZ-VPJHZQGESA-N	288.366	2.630	0	50	CFAA	
CC1(C)CCc2nnc(-c3ccc4c(c3)OCO4)n2C1	1616037606	DLZOMYRRFQGSNO-UHFFFAOYSA-N	271.320	2.646	0	50	CFAA	
COc1ccc(OC)c(NC(=O)/C=C/c2ccco2)c1	70519	FUECEMUHDWAETD-SOFGYWHQSA-N	273.288	2.949	0	50	CFAA	
CCn1cc(CN(Cc2cnc(C)cn2)CC(C)C)cn1	1506401429	DILVFLDMYQYFQO-UHFFFAOYSA-N	287.411	2.660	0	50	CFAA	
CNC(=O)[C@H]1CCN(c2cc(C)c3ccc(C)c(C)c3n2)C1	1506408203	VRVLJILQBLUGBG-AWEZNQCLSA-N	297.402	2.732	0	50	CFAA	
CC(C)(C)c1ccc2oc(N3CCOCC3)nc2c1	1857678540	MNRWJMPTUJBHRW-UHFFFAOYSA-N	260.337	2.962	0	50	CFAA	
O=C(/C=C/c1ccco1)NC(=S)n1cnc2ccccc21	284389	LLRVIFSZEPTGBL-BQYQJAHWSA-N	297.339	2.592	0	50	CFAA	
C[C@H]1C[C@H]1NC(=O)Nc1cc(Cl)c(Cl)cn1	408258401	ZZSWHORIXKEXKQ-YLWLKBPMSA-N	260.124	2.918	0	50	CFAA	
O=C(O)/C(=C/c1ccccc1F)NC(=O)c1ccccc1	5018794	VEWYDJBKJCXPSI-UVTDQMKNSA-N	285.274	2.681	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Cl)c(F)c2)C[C@H]1C(=N)O	334482658	XFAAUACORBIDQV-VXNVDRBHSA-N	284.718	2.722	0	50	CFAA	
Cc1cc(N2CCC[C@@H]2C[C@H](C)O)nc(C(C)C)n1	225444883	MZRWSETTZSWPOG-QWHCGFSZSA-N	263.385	2.648	0	50	CFAA	
O=C(O)C[C@H](CC(=O)c1ccccc1)C(F)(F)F	256053707	SNDPYPLOWINKIH-VIFPVBQESA-N	260.211	2.913	0	50	CFAA	
NC1=Nc2nc3ccccc3n2[C@H](/C=C/c2ccccc2)N1	1408178	YKEVULXNKMWCPY-AUECHBEKSA-N	289.342	2.798	0	50	CFAA	
CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC	5820130	DRUFTGMQJWWIOL-CYBMUJFWSA-N	288.384	2.594	0	50	CFAA	in-vitro
CN(C)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	13625091	VAJCGAWMOOYGIS-UHFFFAOYSA-N	289.379	2.843	0	50	CFAA	
CCCn1nnc(NCc2cccc3ccccc23)n1	15356944	KHXOKRYFRJKOII-UHFFFAOYSA-N	267.336	2.848	0	50	CFAA	
CCN1CC[C@@H](n2ccnc2-c2cccc(C(=O)OC)c2)C1	1857729590	QOEDZLVTCIDWKY-OAHLLOKOSA-N	299.374	2.603	0	50	CFAA	
N[C@@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1	3678204	VODMAXQPPKRFPS-HNNXBMFYSA-N	271.316	2.740	0	50	CFAA	biogenic,in-vitro
O=C(/C=C/c1ccco1)Nc1ccc(N2CCOCC2)cc1	266715	CQBWBQMDMUJNLR-BQYQJAHWSA-N	298.342	2.768	0	50	CFAA	
CCOC(=O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O	2382962	QYGNYHKBMNUIJN-UHFFFAOYSA-N	293.269	2.791	0	50	CFAA	in-vitro
Cc1nc(C)c(C)c(N2CC[C@H](c3nc(C4CC4)no3)C2)n1	343977760	KAWNVTKDBQIPPP-ZDUSSCGKSA-N	299.378	2.656	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@@H]3C[N@]3CC3CC3)c2)no1	1875380931	FIDDHACMDQGPIF-LIRRHRJNSA-N	285.347	2.518	0	50	CFAA	
O=C(O)[C@H](NCc1ccc(Cl)cc1)c1cscn1	1875339781	YLBCOWUCZMSXTG-LLVKDONJSA-N	282.752	2.712	0	50	CFAA	
C=CC(=O)N[C@H](C)[C@@H](c1ccccc1Cl)n1cccn1	1875367410	SSIUSCWRMRZSHE-ABAIWWIYSA-N	289.766	2.817	0	50	CFAA	
C[C@H](Cc1cnccn1)NCc1cc(O)cc(Cl)c1	892689558	LHBJVHFFNJVKRD-SNVBAGLBSA-N	277.755	2.556	0	50	CFAA	
C[C@@H]1CN(CCSc2ccccc2)C[C@@H](C)O1	20653612	PUEXDBWZCWWBQD-CHWSQXEVSA-N	251.395	2.888	0	50	CFAA	
Cc1ccccc1NC(=O)N1CC[C@H]([C@@H]2CCOC2)C1	336354607	GTJMWCMXESBWMA-UONOGXRCSA-N	274.364	2.885	0	50	CFAA	
CCOC(=O)c1nn2cc(-c3ccccc3)nc2s1	1857798343	ASCXBLNOWLNVLI-UHFFFAOYSA-N	273.317	2.635	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(NC[C@@]3(C)C[C@H]4CC[C@H]3C4)N2C1	2325863547	NOAZYSYNMFGLTJ-RUCLQGLUSA-N	275.440	2.872	0	50	CFAA	
O=C(/C=C/c1ccccc1)NCCOc1ccccc1	2818052	UEFARTAPAOHMLZ-VAWYXSNFSA-N	267.328	2.895	0	50	CFAA	biogenic
CN1C[C@@H](CCN2CC=C(c3ccccc3)CC2)OC1=O	304	YUORBURTMIUPMW-MRXNPFEDSA-N	286.375	2.616	0	50	CFAA	in-man
CCc1nnc2c3c4c(sc3nc(C)n12)CCC4	78274	CWDRWGFBKSFDOE-UHFFFAOYSA-N	258.350	2.699	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)c1ccc(Cl)cc1	87010	SHXIMZBLLKKQHA-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
CC(=O)NC(Cc1ccccc1)Cc1ccccc1	185083	VNBCRMPQMQCFLW-UHFFFAOYSA-N	253.345	2.977	0	50	CFAA	
Cc1ccccc1O[C@@H](C)C(=O)Nc1cccnc1	364768	BNNNWXDVDJMGKH-LBPRGKRZSA-N	256.305	2.796	0	50	CFAA	
Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)cc2C)n1	452456	WIBSWBGXUIHJKY-UHFFFAOYSA-N	284.768	2.699	0	50	CFAA	
COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2	464336	BOLXNUKGWDVNGT-UHFFFAOYSA-N	260.318	2.681	0	50	CFAA	
CC(=O)Nc1cc(C(=O)OCC(=O)C(C)(C)C)ccc1C	469600	IJRVYEPRZYVEIO-UHFFFAOYSA-N	291.347	2.725	0	50	CFAA	
CCOC(=O)c1[nH]c(C)c(C(=O)OC(C)(C)C)c1C	1596864	XTQZSZZJWWUQON-UHFFFAOYSA-N	267.325	2.764	0	50	CFAA	
Fc1ccc(I)c(F)c1F	2510751	YDSUNVSIBZATIU-UHFFFAOYSA-N	257.980	2.709	0	50	CFAA	in-vitro
CCCn1cnnc1[C@H](C)Nc1c(C)c(C)nc2ccnn12	2356150303	WDSZFPBLDAETOL-LBPRGKRZSA-N	299.382	2.521	0	50	CFAA	
C[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	2876887	RETHJJBQOLOLEQ-LLVKDONJSA-N	287.812	2.902	0	50	CFAA	
Cc1ccccc1[C@@]1(O)CCN(c2nc(C)c(C)c(C)n2)C1	2356159819	RMPNLGXPWIUOJE-GOSISDBHSA-N	297.402	2.808	0	50	CFAA	
CCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2	3909494	MQKCSURFGWYBLU-UHFFFAOYSA-N	286.331	2.589	0	50	CFAA	
CC12CC3(C)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3	4010655	KGFHKUZOSKDAKW-UHFFFAOYSA-N	252.310	2.522	0	50	CFAA	
COc1cc(CO)ccc1OCc1cccs1	4852246	FXNDQQASHCZKJK-UHFFFAOYSA-N	250.319	2.828	0	50	CFAA	
C[C@H](Sc1nccn1C)c1nc2ccccc2c(=O)[nH]1	6370367	BTEIXGJLQADWLV-VIFPVBQESA-N	286.360	2.510	0	50	CFAA	
CCOc1ccccc1C(=O)N[C@H](C)c1ccncc1	6700103	MVTGGJASUITVII-GFCCVEGCSA-N	270.332	2.971	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)CCc1cccs1	248155296	VKCZSOYHFAWKHT-LSDHHAIUSA-N	292.448	2.766	0	50	CFAA	
Cc1cc(N[C@H](C)c2ncc[nH]2)nc(-c2ccncc2)n1	225648910	MIRYUPVUPBDILN-LLVKDONJSA-N	280.335	2.743	0	50	CFAA	
c1ccn2c(CN[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@@H]43)nnc2c1	245266958	KWAGUFLUAQNVKT-QKGCVVFFSA-N	282.391	2.644	0	50	CFAA	
CN(Cc1ncc[nH]1)Cc1ccc([C@H]2CCCCO2)o1	65507024	DBBJQTQMYXGVPD-CYBMUJFWSA-N	275.352	2.876	0	50	CFAA	
CCOc1ccccc1-c1cc2c(cc1C(N)=O)OCO2	67974420	XSWOBWNLQJLAPN-UHFFFAOYSA-N	285.299	2.580	0	50	CFAA	
Cc1cc(=O)c(C(=O)N2CCC[C@H]2c2ccccc2)c[nH]1	174495035	VGRINKNDUZSMRR-HNNXBMFYSA-N	282.343	2.661	0	50	CFAA	
CC1CCN(CCCNC(=O)c2cccc(F)c2)CC1	61553540	WLMRSQBAVJVHQG-UHFFFAOYSA-N	278.371	2.678	0	50	CFAA	
Cc1cc(N2CCC[C@@H]2c2nc3c(n2C)CCCC3)ncn1	328623466	JEWAHTSNUTWUGV-OAHLLOKOSA-N	297.406	2.739	0	50	CFAA	
Cc1cnc(CN(C)Cc2cc3c(cc2Cl)OCO3)[nH]1	216230694	OJJJFKWKXBMCPW-UHFFFAOYSA-N	293.754	2.732	0	50	CFAA	
COC(=O)[C@@H](C)Sc1nc2ccccc2s1	3098727	OFADSZGZEXEZIB-SSDOTTSWSA-N	253.348	2.950	0	50	CFAA	
CC1(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)CC1	121145996	LJGMIONTLSEMOD-GFCCVEGCSA-N	276.355	2.711	0	50	CFAA	
NCCc1ccc(C(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)cc1	71770812	NNQGTIUCLXQILN-SAJCDORXSA-N	298.430	2.696	0	50	CFAA	
COC(=O)c1sc(NC[C@@H](C)c2nccs2)nc1C	234612302	AHQMCKUFVRZNLR-SSDOTTSWSA-N	297.405	2.910	0	50	CFAA	
COc1ccccc1OC1CN(CC[C@H](C)SC)C1	72148494	MUAPXNFPHRFNNP-LBPRGKRZSA-N	281.421	2.900	0	50	CFAA	
NCc1ccc(Br)c(C(F)(F)F)c1	36533748	VIPRXFOAJILTEI-UHFFFAOYSA-N	254.049	2.927	0	50	CFAA	in-vitro
CC(C)(C)NC(=O)N[C@@H]1CSc2ccccc21	336458183	PJJFCWULJJHHQP-SNVBAGLBSA-N	250.367	2.931	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)NC(=O)CCc1ccccc1F	215443360	NWVMNFFAFSMGLD-JTQLQIEISA-N	289.354	2.976	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncccn2)C1	127730204	NAZNOOVVJYAOFG-NEPJUHHUSA-N	292.383	2.724	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)Cc1ccc(C(N)=O)cc1	214978861	NTPBGOPMSDUEJZ-INIZCTEOSA-N	283.375	2.764	0	50	CFAA	
N=C(O)[C@@H]1CCC[C@H](C(=O)N2C[C@@H](C3CC3)[C@@H]2C2CC2)C1	334068500	FJSWGESZXNXBEA-QPSCCSFWSA-N	290.407	2.975	0	50	CFAA	
COc1c(Cl)cc(NC(=O)[C@H](C)C(=O)O)cc1Cl	263178247	SZDPSUYUWBZNBS-YFKPBYRVSA-N	292.118	2.661	0	50	CFAA	
CCn1c(C)nnc1CN(C[C@H]1CCCO1)C1CCCC1	173838773	NDJMBNHVDGZULR-OAHLLOKOSA-N	292.427	2.530	0	50	CFAA	
CO[C@H]1c2ccccc2C[C@H]1NCc1cnc(C2CC2)o1	606445958	LQBIRIYLPUTVTG-CVEARBPZSA-N	284.359	2.954	0	50	CFAA	
CN(C)c1cnn(CC23CC4CC(CC(C4)C2)C3)c(=O)c1	95378888	FLVPGPGMLFWVDS-UHFFFAOYSA-N	287.407	2.526	0	50	CFAA	
COC(=O)c1cccc(-c2ccccc2S(C)(=O)=O)c1	97757364	SQZRULCITAIFQY-UHFFFAOYSA-N	290.340	2.544	0	50	CFAA	
CCOc1ccc(-c2nc([C@H]3CCOC3)no2)cc1OC	96142068	PLAPVBDDNZXOAG-NSHDSACASA-N	290.319	2.648	0	50	CFAA	
Cc1nc(N[C@@H](C)c2ccsc2)c2cnn(C)c2n1	95363327	WORMNFOGWQLMJT-QMMMGPOBSA-N	273.365	2.906	0	50	CFAA	
CCC(=O)Nc1ccc(C)c(NC(=O)Cc2cccnc2)c1	346599410	HDJIKOXDTJSLRL-UHFFFAOYSA-N	297.358	2.920	0	50	CFAA	
CCOC(=O)c1cc(F)cc(F)c1Br	261093661	WCPFQAXPUUPDET-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
Cc1cc(-c2cccc3ccnn23)nc(N2CCCC2)n1	534647256	ISHNZWULKKSUFD-UHFFFAOYSA-N	279.347	2.700	0	50	CFAA	
Cc1[nH]c2c(c1C(=O)N[C@@H](C)c1cccnc1)C(=O)CCC2	534645418	IWQLRZVAUUOUSL-JTQLQIEISA-N	297.358	2.728	0	50	CFAA	
CCc1ccccc1CN1CC[C@]2(OC)CC[C@@H](O)C[C@H]12	299761537	UYWLFUXLRNZURD-FGTMMUONSA-N	289.419	2.753	0	50	CFAA	
COc1ccc([C@H](O)C(=O)N2CCC3(CCCC3)C2)cc1	584886610	XLLCQXMATDLJRD-HNNXBMFYSA-N	289.375	2.521	0	50	CFAA	
CCCc1nc(C)cc(N2CC[C@](O)(c3ccccc3)C2)n1	670437303	NWAJWMLSJLVWRD-GOSISDBHSA-N	297.402	2.835	0	50	CFAA	
CCCN1CC[C@H](NC(=O)c2ccc3oc(C)cc3c2)C1	670467789	PYLVTZFZHZKMKS-HNNXBMFYSA-N	286.375	2.955	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)N1CC[C@H](c2ncon2)C1	1419498603	QSHLEMWKVLQLAQ-AGIUHOORSA-N	277.368	2.602	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)c1	15919321	WSUWBMOHEDUZHY-PHIMTYICSA-N	276.336	2.530	0	50	CFAA	
CC(C)c1cc(N(C)C[C@@H](O)c2ccc(F)cc2)n[nH]1	169996385	SSHSCXHPVAACIZ-CQSZACIVSA-N	277.343	2.842	0	50	CFAA	
O=C(N[C@@H]1CCOC1)C1CCC(c2ccccc2)CC1	170052418	NKJRHPLMQQBSFK-UYSNPLJNSA-N	273.376	2.866	0	50	CFAA	
Cc1nnc(COc2ccc(F)cc2OC(C)C)n1C	170611144	ZWLXDAQJHJNMFR-UHFFFAOYSA-N	279.315	2.629	0	50	CFAA	
COc1cc2nccc(OCc3ccon3)c2cc1OC	170611140	BYLKAVFJVSQOPI-UHFFFAOYSA-N	286.287	2.819	0	50	CFAA	
O=C(Nc1cccc2ocnc12)c1noc2c1CCCC2	551312744	YBQMOKGAUQVJFU-UHFFFAOYSA-N	283.287	2.947	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2)cc1OC	177809	CVQXOCMYHLBICI-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
COc1ccc(/C=C/C(=O)N2CCC(C)CC2)cc1	452576	GLDVSIFWGPAKNS-VMPITWQZSA-N	259.349	2.967	0	50	CFAA	
CCC(CC)(NC(C)=O)c1noc(-c2ccsc2)n1	1875291018	LOSGASKSNXHORA-UHFFFAOYSA-N	279.365	2.950	0	50	CFAA	
CCOc1ccc2nc(SCCN(C)C)[nH]c2c1	5686514	YACRMCQSDPKEJH-UHFFFAOYSA-N	265.382	2.615	0	50	CFAA	
CCc1nnc(NC(=O)[C@@H](C)Oc2ccccc2C)s1	13746595	NKYFUEMQHAAATF-SNVBAGLBSA-N	291.376	2.815	0	50	CFAA	
CC(=O)Nc1ccc(-c2cc[nH]n2)c2cccnc12	19837089	JCGJSNOJPPCCAN-UHFFFAOYSA-N	252.277	2.583	0	50	CFAA	
O=C(/C(=C/c1ccco1)c1ccccc1)N1CCOCC1	4472034	LMLTWRHKMQNOGI-DTQAZKPQSA-N	283.327	2.679	0	50	CFAA	
C[C@H](NC(=O)[C@H](O)c1ccccc1)c1ccccc1	209668	OACGKOCWIJFFRO-SWLSCSKDSA-N	255.317	2.597	0	50	CFAA	
COC(=O)[C@@H]1CCc2nnc(CCC3CCCCC3)n2C1	601044185	IPQYWUIWNBKLME-CYBMUJFWSA-N	291.395	2.526	0	50	CFAA	
CCc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1	245239484	JLCFZRNPFYSDSS-DDHJSBNISA-N	285.343	2.710	0	50	CFAA	
Cc1nc(NC(C2CCC2)C2CCC2)nc(N(C)C)n1	253417896	ADZHMOPXPGYQHP-UHFFFAOYSA-N	275.400	2.627	0	50	CFAA	
CCC(=O)N1CCN(c2ccc(F)cc2F)CC[C@@H]1C	952993809	RLLHJYMDECLYEC-NSHDSACASA-N	282.334	2.802	0	50	CFAA	
C=CC(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2	1875367334	BXVBCMAMAZOFRL-UHFFFAOYSA-N	284.359	2.890	0	50	CFAA	
OCCCCCCOCCOCc1ccccc1	1775937638	BZWDPLYGNIQAMZ-UHFFFAOYSA-N	252.354	2.773	0	50	CFAA	
C[C@H](OCc1ccccc1)[C@@H](N)C(=O)OCc1ccccc1	38202296	JFGFSGAITLXWHG-WMLDXEAASA-N	299.370	2.662	0	50	CFAA	in-vitro
C[C@H](N)[C@@H]1CCCCN1C(=O)[C@H]1CSc2ccccc21	252648986	WMLUMAYVLRHNHA-UBHSHLNASA-N	290.432	2.604	0	50	CFAA	
CC1(C)C(C(=O)N2CCCC[C@@H]2c2nc[nH]n2)C1(C)C	179359391	YNHBSAQOJIRMRK-SNVBAGLBSA-N	276.384	2.541	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CC[C@H](O)CC12CCC2	422010487	AFUXQGDOOPLPQY-XQLPTFJDSA-N	277.408	2.719	0	50	CFAA	
OC[C@@H]1CCCCN1Cc1cc(Br)cs1	209884	NNCCGRZZHNOZLE-JTQLQIEISA-N	290.226	2.857	0	50	CFAA	
C[C@H](CN1CCCCC1)OC(=O)c1cccs1	317064	OLWZNFTUURODJQ-LLVKDONJSA-N	253.367	2.779	0	50	CFAA	
Cc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1	350055	NYYZYDQYBJRAHF-UHFFFAOYSA-N	278.315	2.524	0	50	CFAA	
O=C(Nc1ccccc1)n1c(=O)oc2ccccc21	399983	GPIBMNCXXLCEJX-UHFFFAOYSA-N	254.245	2.675	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)Nc1ccncc1	434035	RSEDQEQJZYTKET-CQSZACIVSA-N	256.305	2.878	0	50	CFAA	
CCC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1	512954	OMWXTEPVKPCVBO-UHFFFAOYSA-N	294.310	2.836	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)NCc1ccncc1	2753405	FQSLWNVMZUFCGI-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
CSc1nnc(NC(=O)c2cccc(F)c2)s1	4086597	IJBLAMXKCKHNSW-UHFFFAOYSA-N	269.326	2.651	0	50	CFAA	
O=C(Nc1ccc2nc(S)oc2c1)[C@H]1C[C@H]2CC[C@H]1O2	225434992	MWBACHLXHGTLJV-WCABBAIRSA-N	290.344	2.623	0	50	CFAA	
Cn1cc2c(n1)CCC[C@@H]2NCc1ccc(F)cc1	225452527	UGGROGRDXRHLQA-AWEZNQCLSA-N	259.328	2.726	0	50	CFAA	
CCc1ccccc1NC(=O)c1ccc2nccnc2n1	225502549	XNBIJQULTXKIKR-UHFFFAOYSA-N	278.315	2.840	0	50	CFAA	
CCCc1cc(NCc2cncn2CC)nc(C)n1	65381067	DIOGVBQMUGHPIE-UHFFFAOYSA-N	259.357	2.566	0	50	CFAA	
CCCc1nc(C)cc(N(C)Cc2snnc2C)n1	65409981	YEXKUFHWGZVCAS-UHFFFAOYSA-N	277.397	2.534	0	50	CFAA	
ClC1=CC[C@H]2CN(CCN3CCCCC3)C[C@@H]2C1	20262781	VBAVWASTSFNHBO-KBPBESRZSA-N	268.832	2.937	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CCn1cccn1	20989151	GMDIAUDXORDOAH-UHFFFAOYSA-N	263.728	2.874	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(F)cc1	23863429	RHCSHZVJSDSCLS-LLVKDONJSA-N	279.336	2.865	0	50	CFAA	
CC(C)N1C[C@@H](c2nc(-c3cccc(F)c3)c[nH]2)CC1=O	23367642	YAZCKTLCXUSTGM-LBPRGKRZSA-N	287.338	2.940	0	50	CFAA	
COc1cc(F)c(CN2CC[C@@]3(CCCNC3)C2)c(F)c1	67850006	KQAXHGTXKVVBSB-MRXNPFEDSA-N	296.361	2.549	0	50	CFAA	
O=C(c1cc[nH]c1)N1CCO[C@H](c2ccc(Cl)cc2)C1	67894537	BPWVIIHLJNKPMP-AWEZNQCLSA-N	290.750	2.882	0	50	CFAA	
NC(=O)c1ccc(OCCSc2ccccc2)cc1	32497798	LWLHNCSTLXZGAH-UHFFFAOYSA-N	273.357	2.957	0	50	CFAA	
CCc1nc(CN(CC)Cc2ccccc2C)n[nH]1	185164144	DDRVFENFMGFSAT-UHFFFAOYSA-N	258.369	2.698	0	50	CFAA	
CC(C)C[C@H](C(=O)NCCc1ccccn1)n1cccc1	409413045	ALRBYWNTOKDXEV-MRXNPFEDSA-N	285.391	2.829	0	50	CFAA	
c1cc(CNc2ccc(Oc3nnn[nH]3)cc2)cs1	32516101	HUKADMHQBPVOKY-UHFFFAOYSA-N	273.321	2.666	0	50	CFAA	
Cc1ccc2c(=O)n(CC[C@H]3CCCCN3C)cnc2c1	32587120	YJGRTMGEZDVGDY-CQSZACIVSA-N	285.391	2.579	0	50	CFAA	
CC1CCC(N2CCN(C(=O)[C@H]3CC34CC4)CC2)CC1	334978112	XTECLYPZELPMHA-YMAMQOFZSA-N	276.424	2.509	0	50	CFAA	
CCc1cnc(C)nc1N1CCC2(CCOCC2)CC1	71721698	HBXVQVUUMPXAMQ-UHFFFAOYSA-N	275.396	2.744	0	50	CFAA	
COc1cccc(C[C@@H](O)c2ccccc2C(=O)O)c1	71772860	NIPZOFGTOZBNOT-OAHLLOKOSA-N	272.300	2.670	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CCNC[C@@H]1C	126371676	SGQWBJFSAMQYCH-JTQLQIEISA-N	293.436	2.543	0	50	CFAA	
O=C(Nc1cccnc1)N[C@H]1CCc2ccccc2OC1	375708010	PVBIPZDGVRAFKS-AWEZNQCLSA-N	283.331	2.597	0	50	CFAA	
CCN1CCC[C@@H]1Cn1ccnc1-c1ccc(C(=O)O)cc1	72474261	DLEINMJFQUVGHT-OAHLLOKOSA-N	299.374	2.733	0	50	CFAA	
CC(C)c1c[nH][nH]c1=NC(=O)[C@H](C)c1ccsc1	456742482	MOGDBFWURQBUKI-SECBINFHSA-N	263.366	2.759	0	50	CFAA	
CN1CC[C@@H](N(C)Cc2cnc(-c3ccccc3)s2)C1	222883853	HMWWZBHSSBOAOX-CQSZACIVSA-N	287.432	2.946	0	50	CFAA	
CC(C)(CCS(C)(=O)=O)NCc1ccc(Cl)s1	174640408	RFMIDYXGJDWFKF-UHFFFAOYSA-N	295.857	2.704	0	50	CFAA	
CC(C)[C@H]1C=CCN1C(=O)c1cccc(CN(C)C)c1	426438817	IFZSYNPKXRUZHH-MRXNPFEDSA-N	272.392	2.785	0	50	CFAA	
CC[C@@H](O)Cn1ccc(-c2cccc(-c3cnn(C)c3)c2)n1	82039447	PTZSBBQOARUNNX-MRXNPFEDSA-N	296.374	2.722	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)NC[C@@H]3CCCN3)[nH]c12	91736558	YNESLUGYEXGPDJ-ZDUSSCGKSA-N	285.391	2.575	0	50	CFAA	
O=C(NCc1nc(C2CCCCC2)no1)[C@H]1CC12CC2	426361228	QXSIZANJXPPTPI-LLVKDONJSA-N	275.352	2.534	0	50	CFAA	
CCc1nnc(N2CCC(c3cccc(O)c3)CC2)o1	95384773	YYUDBDURKBBSTP-UHFFFAOYSA-N	273.336	2.722	0	50	CFAA	
CCOc1ccccc1-c1nc([C@H]2CCOC2)no1	96162238	YUPBFCYQPIVAOR-JTQLQIEISA-N	260.293	2.639	0	50	CFAA	
Cc1c(CNC(=O)N2CCCC[C@H]2CC(C)C)cnn1C	179332808	APPBAGAPFIYJAP-HNNXBMFYSA-N	292.427	2.839	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2c(Cl)cnn2CC)C1	299758098	BOTMLTDRZXYKJB-NSHDSACASA-N	299.802	2.588	0	50	CFAA	
O=C(NCCC1(F)CCC1)c1ccnc2ccncc12	564021215	HHKFDKBTHDCFNK-UHFFFAOYSA-N	273.311	2.642	0	50	CFAA	
Cc1nc(CCc2ccc(O)cc2)n(C(C)(C)C)n1	828911256	OABUBAQLRAELMJ-UHFFFAOYSA-N	259.353	2.832	0	50	CFAA	
Cc1nc(-c2ccccc2-c2nc[nH]n2)n(C(C)(C)C)n1	670473404	PVQZRXYWKIKEIH-UHFFFAOYSA-N	282.351	2.794	0	50	CFAA	
CCc1nc(C)c(CN[C@@H](C)c2nc(C(C)C)no2)[nH]1	952864191	IZFKSVSOWKAFJH-JTQLQIEISA-N	277.372	2.638	0	50	CFAA	
N[C@@H]1C[C@@H]2C[C@@H](c3nc(Cc4ccccc4F)no3)C[C@@H]21	1553313417	FHJWPBOJZCBYPR-KZVDOYCCSA-N	287.338	2.640	0	50	CFAA	
CCNC(=O)c1cccc(-c2cc(OC)cc(C(=O)O)c2)c1	65354432	FBHZNRSVFCFKKT-UHFFFAOYSA-N	299.326	2.810	0	50	CFAA	in-vitro
Cc1nc(C)c(C)c(N2CC[C@](O)(C3CCC3)[C@@H](C)C2)n1	1565515085	PBGUKLQRDDCAFU-APPDUMDISA-N	289.423	2.779	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2F)N(C(=O)[C@H]2CC[C@H](N)C2)C1	269227981	ROIWZJVOVMDVGL-LMOYCYGVSA-N	290.382	2.863	0	50	CFAA	
Brc1cncc(CNC2CCSCC2)c1	166497517	WXLOYRUBDGWYPO-UHFFFAOYSA-N	287.226	2.829	0	50	CFAA	
Cc1ccc(-c2cccc(C[C@@H](CN)CO)c2)cc1	629732575	RGENMXINFKMZPW-HNNXBMFYSA-N	255.361	2.772	0	50	CFAA	
O=C(NCc1ccccc1)NC1Cc2ccccc2C1	185622935	FXTPVTFHKXNFCE-UHFFFAOYSA-N	266.344	2.653	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)N1C[C@@H]2[C@@H](C1)C2(C)C	185868469	GLVODSPKRBQJAY-GHMZBOCLSA-N	275.352	2.980	0	50	CFAA	
Cc1cccc2c(CCN3C(=O)N[C@@H](C(C)C)C3=O)c[nH]c12	170592567	BQYNYFFEZGQKHU-AWEZNQCLSA-N	299.374	2.595	0	50	CFAA	
CCc1cc(C)c(C(=O)NCc2cc(C(=O)O)c(C)o2)o1	170592066	HKFVHWFFXYPSIF-UHFFFAOYSA-N	291.303	2.680	0	50	CFAA	
Cc1nccnc1[C@H](C)NCc1cccc2c1OCCCO2	188248695	BPAGIDDRSXVPKA-ZDUSSCGKSA-N	299.374	2.797	0	50	CFAA	
C[C@@H](O)c1cnc(CN(C)C2Cc3ccccc3C2)s1	585085275	BKKFCWVRSOACBT-LLVKDONJSA-N	288.416	2.796	0	50	CFAA	
CCc1ccc([C@@H]2CCCN2Cc2nc(C(=O)O)co2)o1	566358385	HJNNAOIBCPKMQA-LBPRGKRZSA-N	290.319	2.865	0	50	CFAA	
C[C@H](Cc1ccccc1F)NCC1(CO)CCCC1	65527968	INFLXDZFCBISMS-CYBMUJFWSA-N	265.372	2.899	0	50	CFAA	
c1coc(CN2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1	101179499	CKUWIXAZFGOTHQ-DZKIICNBSA-N	260.381	2.586	0	50	CFAA	
CCCNC(=O)Nc1cc(Cl)c(OC)cc1OC	6725583	DLBDRZJXLIBHSC-UHFFFAOYSA-N	272.732	2.889	0	50	CFAA	
Cc1nc(C)c(-c2nnc3n2C[C@@H](c2ccccc2)C3)o1	1800408021	AJYBRQQDHUBOLN-ZDUSSCGKSA-N	280.331	2.890	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1ccc(-c3cc[nH]n3)cc1)C2	1772814758	AFQKBEGADUPASB-PBHICJAKSA-N	281.359	2.949	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCC[C@]2(CCc3c[nH]nc32)C1	1775983906	VHDQJPFTQUOVNB-KRWDZBQOSA-N	299.349	2.669	0	50	CFAA	
O=C(O)C[C@@H]1CCCCN1C(=O)OCc1ccccc1	15446103	ZANJKHCIKGQECV-ZDUSSCGKSA-N	277.320	2.652	0	50	CFAA	
Cc1ccc(COC[C@H](O)CN2CCC(C)CC2)cc1	16579125	SPQIMZWWSLLQAT-QGZVFWFLSA-N	277.408	2.604	0	50	CFAA	
CCn1nc(C(C)C)cc1C(=O)N1Cc2cnc(C)cc2C1	1857674274	APWHBCOQXNDTIR-UHFFFAOYSA-N	298.390	2.886	0	50	CFAA	
FC(F)Oc1ccc(I)cc1	167209	KBNPQVHJUYEJIZ-UHFFFAOYSA-N	270.016	2.893	0	50	CFAA	in-vitro
COc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)O	807279	SSLBTAPYXADIJC-CQSZACIVSA-N	299.326	2.833	0	50	CFAA	
Cc1cc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)oc1C	221723642	BGKZXNZQRHVTLF-AGIUHOORSA-N	291.347	2.754	0	50	CFAA	
Cc1ncsc1CNC(=O)[C@@H]1CCc2ccccc2C1	574576830	RZRDQGXBPBSILQ-CQSZACIVSA-N	286.400	2.873	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)[C@H](N)CC1CCCCC1	261698585	OAWXXHVUHRIEQX-MRXNPFEDSA-N	289.423	2.728	0	50	CFAA	
C[C@H](NC(=O)c1noc2c1CCCC2)C1CCCC1	265076653	LSYOKYFOFATIGS-JTQLQIEISA-N	262.353	2.862	0	50	CFAA	
Cc1nc(C)c(CN[C@@H](c2nnc3ccccn23)C(C)C)[nH]1	930235731	FSAYEPYRALMXPR-OAHLLOKOSA-N	298.394	2.556	0	50	CFAA	
C[C@H](Nc1ccc(C(F)(F)F)cn1)C(=O)N1CC[C@@H]2C[C@H]21	1875313427	NVMNVXMOQQMERE-IQJOONFLSA-N	299.296	2.522	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@H]3C[N@]3CC3CC3)c2)no1	1875380930	FIDDHACMDQGPIF-KUHUBIRLSA-N	285.347	2.518	0	50	CFAA	
O=C(Nc1ccc(-n2cnc3ccccc32)nc1)C1(F)CC1	1875344420	KHYDCMGHJVDOOL-UHFFFAOYSA-N	296.305	2.861	0	50	CFAA	
Cc1ncc(NC(=O)COc2ccc(C(C)C)cc2)n1C	1875307975	XYWUHFPEPHAIHZ-UHFFFAOYSA-N	287.363	2.869	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@H]1NCc1noc2c1COCC2	1775985172	PGADNXKHINFUFK-IFUGULHKSA-N	276.380	2.662	0	50	CFAA	
C=CC(=O)NC[C@@]1(c2ccc(F)cc2F)C[C@@H]1C	1775998010	YGIYCQJGUYSPAW-XPTSAGLGSA-N	251.276	2.545	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2[C@@H](C)CCN[C@H]2C)cc1Cl	261653682	YLLSXLFNVGTHQZ-COPLHBTASA-N	280.799	2.765	0	50	CFAA	
O=C(CN1CC[C@@H](C2CC2)C1)Nc1cc(F)ccc1F	378313783	GXEUNGJRFAFZHQ-LLVKDONJSA-N	280.318	2.635	0	50	CFAA	
COC(=O)Nc1cccc(N[C@@H]2C[C@H](C)O[C@H]2C)c1	384705934	FOMCFIOZQOFDMA-OUJBWJOFSA-N	264.325	2.843	0	50	CFAA	
COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1	29639	IVYWSOWWXLXCLS-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@H]1CC=CCN1	2325787701	QGJCYRRZDJYLCM-CYBMUJFWSA-N	298.308	2.582	0	50	CFAA	
NC(=O)c1c(-c2ccc(Cl)cc2)csc1N	179868	LCFOOVGQEWZAJK-UHFFFAOYSA-N	252.726	2.750	0	50	CFAA	
O=C(NCc1ccccn1)c1cc(-c2ccccc2)on1	614625	GJQXZALJUVJXBC-UHFFFAOYSA-N	279.299	2.667	0	50	CFAA	
COc1ccccc1CCNC(=O)c1ccc(C)o1	1053834	WOZRGHXIKYOCAX-UHFFFAOYSA-N	259.305	2.569	0	50	CFAA	
COc1ccccc1NC(=O)CN1CCc2ccccc2C1	4857712	AISZHJMSACKXQH-UHFFFAOYSA-N	296.370	2.692	0	50	CFAA	
CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C(C)C	8989762	OLEYKZDAYKBODB-UHFFFAOYSA-N	272.348	2.593	0	50	CFAA	
CCCCCCN1CCC(n2cc(COC)nn2)CC1	55088578	YHFHPBVVHJSQPV-UHFFFAOYSA-N	280.416	2.642	0	50	CFAA	
O=C(CN[C@@H]1CCC[C@@H]1c1ccccc1)Nc1ccncc1	133674020	XOTJZZMDEOELST-IAGOWNOFSA-N	295.386	2.946	0	50	CFAA	
CCOC(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F	66351487	SLVXHAKCMVOQSY-GHMZBOCLSA-N	289.347	2.535	0	50	CFAA	
N=c1ncccn1CC(=O)c1ccc(-c2ccccc2)cc1	22018582	KLOFQYJITYFEOD-UHFFFAOYSA-N	289.338	2.912	0	50	CFAA	
COc1cc(/C=C2/SC(=N)NC2=O)ccc1OC(C)C	23128323	KROPWMJJDAXVFM-KPKJPENVSA-N	292.360	2.621	0	50	CFAA	
Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(C)[nH]c2=O)c1	67713917	GFSOINHNZTZCMH-ZDUSSCGKSA-N	284.359	2.791	0	50	CFAA	
CCc1cnc(C)nc1N(C)CCc1scnc1C	65410272	KNQDPMSBXWHZCS-UHFFFAOYSA-N	276.409	2.791	0	50	CFAA	
CC[C@H]1COCCN1C(=O)c1coc2ccccc12	77298027	MTZSXCQXTQATFR-NSHDSACASA-N	259.305	2.684	0	50	CFAA	
CCCOc1cccc(-c2nc3c([nH]2)CCCNC3=O)c1	65380635	WOSOTJFPXNHFAU-UHFFFAOYSA-N	285.347	2.542	0	50	CFAA	
Cc1cnccc1OC1CCN(Cc2cccnc2)CC1	252488978	JDEFXWYAGRZYFU-UHFFFAOYSA-N	283.375	2.828	0	50	CFAA	
O[C@H](c1ccccc1)c1cccc(Br)n1	35323337	IDLSUQMYDRYHFS-GFCCVEGCSA-N	264.122	2.926	0	50	CFAA	
O=C(O)Cc1ccc2oc(-c3cccnc3)nc2c1	1390772	XDMCMAVRBJHYRE-UHFFFAOYSA-N	254.245	2.517	0	50	CFAA	
Fc1ccc([C@H]2NCCc3nc[nH]c32)cc1Br	36047745	RNEIPFFKULXWEP-LLVKDONJSA-N	296.143	2.546	0	50	CFAA	
COCc1cnc(CN[C@H](C(C)C)C2(CO)CCC2)s1	430104342	NCESHLZXQCKFDN-CQSZACIVSA-N	298.452	2.566	0	50	CFAA	
COc1ccccc1[C@]1(C)C[C@@H]1Nc1ncnc2[nH]cnc12	361083780	QQJWGJTYHSCWSE-LRDDRELGSA-N	295.346	2.504	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1cc2cc(F)ccc2n1C	216031096	LQZYDYLXEAGYGC-CYBMUJFWSA-N	290.338	2.568	0	50	CFAA	
CN(C)[C@@H](CNC(=O)OC(C)(C)C)c1ccccc1	72989759	GMZQYMGYYBVROS-ZDUSSCGKSA-N	264.369	2.814	0	50	CFAA	
NC1(C(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)CC1	71753099	SVNFCWLSSZNRCR-LBPRGKRZSA-N	278.783	2.537	0	50	CFAA	
Cc1nnc(N2CC[C@@H](Oc3ccccc3Cl)C2)o1	376393485	CNVBJYDZKNRFQY-SNVBAGLBSA-N	279.727	2.689	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(c2cccc(OC)c2)CC1	262346853	GUUAQZGWEUFUQO-OAHLLOKOSA-N	277.364	2.738	0	50	CFAA	
Cc1ccc(-c2nc([C@@H]3CCO[C@H]3C(C)(C)C)no2)nn1	333555530	KDJGLSLFSHICFF-ZYHUDNBSSA-N	288.351	2.754	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1ccc(OC(C)C)cc1)CC(=O)N2	72116034	UJFWYGXHFWSWJS-AWEZNQCLSA-N	299.374	2.990	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@H](C)c2ccco2)n[nH]1	298721137	KKVMGENKJWYKKK-SNVBAGLBSA-N	261.325	2.959	0	50	CFAA	
O=C(c1cc(F)c(O)c(Cl)c1)N1CCCc2n[nH]cc21	334556199	RFWQGUOLFKGYKM-UHFFFAOYSA-N	295.701	2.501	0	50	CFAA	
FC1(F)Oc2cccc(-c3cnc4cccnn34)c2O1	426399135	AEFXXWDRWWEWDK-UHFFFAOYSA-N	275.214	2.718	0	50	CFAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1cn[nH]c1	195105683	VYJUDAJMYXGFSG-GFCCVEGCSA-N	271.364	2.896	0	50	CFAA	
CCCOC[C@H]1CCN(c2nnc(C3CCC3)o2)C1	95373635	LIHRACJGSNBPEX-NSHDSACASA-N	265.357	2.590	0	50	CFAA	
CSc1nc(Cl)c2ccc(Br)n2n1	98179537	XDTZPGFYRDCGAZ-UHFFFAOYSA-N	278.562	2.867	0	50	CFAA	
C[C@H]1CN(Cc2cn(C)nc2-c2cccs2)CCCO1	180028166	JGBPYTACMOKCAA-LBPRGKRZSA-N	291.420	2.759	0	50	CFAA	
CCn1ccnc1CNC(=O)C(C)(C)c1ccc(F)cc1	295709023	JPQJQDNMBACOAE-UHFFFAOYSA-N	289.354	2.636	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@]1(C(=O)O)C[C@H]1C(C)(C)C	601014788	IVXUABIAQWVRKV-XPTSAGLGSA-N	271.357	2.648	0	50	CFAA	
Fc1ccc(-n2cc(CNC3CC4(CCC4)C3)nn2)cc1	623560863	VFSSCUJXWWHCLA-UHFFFAOYSA-N	286.354	2.829	0	50	CFAA	
Cc1cccc(CC2(NC(=O)C[C@@H]3CCOC3)CC2)c1	534578480	DIPVUPIWLSLLQC-HNNXBMFYSA-N	273.376	2.613	0	50	CFAA	
O=C(O)[C@H](O)c1ccc(OC(F)F)c(Cl)c1Cl	263623709	JXWWGHUNNHVNRH-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
COc1cc(Cl)cc(C(=O)N(C)Cc2c[nH]nc2C)c1	636069423	NJFLLPWMCLQYHL-UHFFFAOYSA-N	293.754	2.652	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)Nc1cncc(F)c1	299768649	LRYPARBYGRVGNW-ZDUSSCGKSA-N	281.331	2.644	0	50	CFAA	
CC(=O)c1ccc(S(=O)(=O)CC2CCCC2)cc1	585136793	SQIVMOKXMQYQMB-UHFFFAOYSA-N	266.362	2.853	0	50	CFAA	
CN(Cc1nn(C)c2cccc(Cl)c12)C[C@H]1CCOC1	670458256	WNYQZLDHWIJVJY-LLVKDONJSA-N	293.798	2.695	0	50	CFAA	
O=C(NCCCl)Nc1ccc(Br)cc1F	143091672	YZONNKHIMJUJFB-UHFFFAOYSA-N	295.539	2.949	0	50	CFAA	
CN(C[C@@H](O)c1cccc(Cl)c1)[C@H]1CCSC1	240744090	HULHJXZUEGRJGY-QWHCGFSZSA-N	271.813	2.811	0	50	CFAA	
CCc1nccn1[C@@H](C)CC(=O)Nc1cc2cc[nH]c2cn1	655179355	MOFRFBFNZPTRAM-NSHDSACASA-N	297.362	2.912	0	50	CFAA	
c1ncc2nc(SCc3cc(C4CC4)no3)[nH]c2n1	657256191	BOWVRGGUBRQQHO-UHFFFAOYSA-N	273.321	2.511	0	50	CFAA	
Cc1ccccc1[C@@H](O)CN1CCC[C@H](c2ncc[nH]2)C1	749846457	ZPYSPNRHKUIHBR-HOCLYGCPSA-N	285.391	2.631	0	50	CFAA	
Cc1ccc(NC(=O)N(C)[C@@H]2CCN(C)C[C@H]2C)cc1	245500008	ZGUIJYPTUQZFQY-UKRRQHHQSA-N	275.396	2.799	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)N(C(=O)c2sccc2Cl)C1	1857530529	OKYAVYCGQPUVKF-CBAPKCEASA-N	287.768	2.727	0	50	CFAA	
Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccco1	455610	WZXQVRHEKYFHOG-VOTSOKGWSA-N	287.344	2.509	0	50	CFAA	
NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	42043	MYJWCSDOIIKYPI-UHFFFAOYSA-N	287.190	2.691	0	50	CFAA	
Cc1ccc(CNC(=O)c2ccc(N)cc2)cc1C	318703	WLHYTLWYECBEFS-UHFFFAOYSA-N	254.333	2.816	0	50	CFAA	
Nc1c(F)cc(Cl)cc1I	2244209	SSNQXCONXNVTJN-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	in-vitro
COc1cc(CO)ccc1OCc1cccc(F)c1	6421788	MADBAECVGCLWNB-UHFFFAOYSA-N	262.280	2.906	0	50	CFAA	
O=C(NCc1cccc(Br)c1)c1cccnc1	13327480	INBLMPWHBAEXDN-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
O=C(c1cn[nH]c1)N1CC[C@@H](c2cccc(Cl)c2)C1	19771315	IOFNOWQQNKMPQB-LLVKDONJSA-N	275.739	2.693	0	50	CFAA	
NCCCCn1ccnc1-c1ccc2cccc(F)c2n1	1857694993	OMIHDHIPWRIKHY-UHFFFAOYSA-N	284.338	2.976	0	50	CFAA	
Cc1ccc(C(N)=O)c(-c2cnc3cccc(F)c3c2)n1	1857713933	XYCADGPKNNQYHM-UHFFFAOYSA-N	281.290	2.843	0	50	CFAA	
C[C@H]1CN(C2CCSCC2)CCN1c1ccc(F)cn1	1857732724	CVPFNNROOBAWRK-LBPRGKRZSA-N	295.427	2.627	0	50	CFAA	
CCn1c(C)nnc1CN[C@@H]1CCCC[C@@H]1C(F)(F)F	124626325	HECOFLBZNUJJST-WDEREUQCSA-N	290.333	2.817	0	50	CFAA	
CC(C)(C)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O	958720211	DEMMEQGYLVWWRE-GHMZBOCLSA-N	285.384	2.990	0	50	CFAA	
CC1(C)Cc2cccc(CNCC3(CCO)CC3)c2O1	157310822	REBITIFJQMQYHS-UHFFFAOYSA-N	275.392	2.652	0	50	CFAA	
Cc1cc(OC[C@H](O)CN[C@H](C)C2CC2)ccc1Cl	32597608	FFPIEKXCBNEKRO-DGCLKSJQSA-N	283.799	2.776	0	50	CFAA	
COC(=O)[C@@H](C)Oc1cc2oc(=O)cc(C)c2cc1Cl	134445	MZGZTTOLDYUJAK-MRVPVSSYSA-N	296.706	2.695	0	50	CFAA	
Cn1nc(-c2ccc(C=O)s2)cc1C(F)(F)F	161182	ITUYPRXQRPMRTL-UHFFFAOYSA-N	260.240	2.980	0	50	CFAA	
COc1ccccc1OCC(=O)NC1CCCCCC1	307787	XXSZZDAACPYXKZ-UHFFFAOYSA-N	277.364	2.913	0	50	CFAA	
O=C(c1ccc(N2CCOCC2)cc1)c1cccc(F)c1	351875	ITIQAWBGJDLVPL-UHFFFAOYSA-N	285.318	2.893	0	50	CFAA	
Cc1csc(NC(=O)c2cccc(F)c2F)n1	439155	HEYTVFYKRXLBIX-UHFFFAOYSA-N	254.261	2.982	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)[C@H]1CC=CC[C@H]1C(=O)O	448769	XKHZVWGSGZGLOH-NWDGAFQWSA-N	279.723	2.946	0	50	CFAA	
COC(=O)c1cccc(-c2cccc(C(=O)OC)c2)c1	1686646	BCRVAPBPPFMTNB-UHFFFAOYSA-N	270.284	2.927	0	50	CFAA	
Clc1ncc(Br)c(N2CCCCC2)n1	2201131	DRBOKBVIEFICHN-UHFFFAOYSA-N	276.565	2.883	0	50	CFAA	
CCCNC(=O)c1ccccc1-c1ccc(CCN)cc1	2356163685	NMRHVCKBUQXVRX-UHFFFAOYSA-N	282.387	2.995	0	50	CFAA	
CC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1	2566841	YEEDEKLRGULQCF-UHFFFAOYSA-N	281.160	2.746	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccccc1OC)NCC2	3127857	RXFZPESWMNZRLL-GOSISDBHSA-N	299.370	2.948	0	50	CFAA	
COc1ccc(CCNC(=O)c2cc(F)cc(F)c2)cc1	3284290	QEITULDYPHDYLT-UHFFFAOYSA-N	291.297	2.946	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccccc2)cc1F	6699034	UJPBUYPSNCNJQQ-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)o1	248159002	WSMPWDFCLKOMTB-WDEREUQCSA-N	282.771	2.632	0	50	CFAA	
COCCN(C/C=C/c1ccccc1)Cc1[nH]cnc1C	55403104	DICAHTULPYNNHS-RMKNXTFCSA-N	285.391	2.880	0	50	CFAA	
CCS[C@@H]1CC[C@H](NCc2cccc(OC)n2)C1	225386032	CYOQBFYJJCAQPS-WCQYABFASA-N	266.410	2.854	0	50	CFAA	
CCCc1nc(CN(CC)C(=O)c2ccccc2C)no1	55344296	UTSLUXFIRNJWMD-UHFFFAOYSA-N	287.363	2.993	0	50	CFAA	
CCC[C@H](C(=O)NC[C@H]1CCCN1CC)c1ccccn1	225807778	IXHZDLVPTWYMTB-CABCVRRESA-N	289.423	2.566	0	50	CFAA	
COC1(C(F)(F)F)CCN(C(=O)[C@@H](C)CSC)CC1	416268154	GDGLTQSEBQVDLU-VIFPVBQESA-N	299.358	2.555	0	50	CFAA	
C[C@H](COc1ccccc1)NC(=O)Cc1cccs1	55730998	OUMPBDWYEARYEB-GFCCVEGCSA-N	275.373	2.874	0	50	CFAA	
CC[C@@H]1COCCN1C(=O)Nc1nc2c(s1)CCCC2	115641308	KCFPKXWOUAESGF-SNVBAGLBSA-N	295.408	2.665	0	50	CFAA	
O=C(c1cccs1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1	101179305	DARNJDCRLQWJII-MELADBBJSA-N	290.432	2.695	0	50	CFAA	
COc1ncc(-c2cccc3cnccc23)c(OC)n1	20534421	GXJDEADGWLBJSR-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
Cc1ccc(CC(=O)N(CCO)Cc2ccccc2C)cc1	67743016	UCMWLNCXPSBXKX-UHFFFAOYSA-N	297.398	2.867	0	50	CFAA	
COc1ccccc1C[C@@H](C)NCc1ccc2nonc2c1	65407907	ZRPIUQIENDGYJZ-GFCCVEGCSA-N	297.358	2.952	0	50	CFAA	
Cc1sc(NC(=O)c2ccc(F)cc2)c(C(N)=O)c1C	134099	CAIUFIDTELAGHK-UHFFFAOYSA-N	292.335	2.855	0	50	CFAA	
CCO[C@@H]1C[C@@H](Nc2ncnc3c(C)cccc23)[C@H]1OC	252512134	NAVDEHRQDHASIY-UMVBOHGHSA-N	287.363	2.543	0	50	CFAA	
CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H]1CC=CCC1	229426603	ZHIJIYHYIJUCJB-OAGGEKHMSA-N	276.424	2.818	0	50	CFAA	
Cc1csc2c1C(c1ccccc1)=NCC(=O)N2	39296346	MTYUURQNVUUTQW-UHFFFAOYSA-N	256.330	2.846	0	50	CFAA	
CN1c2c(CO)cccc2CCc2cccc(CO)c21	71772788	LSYLBCOHZDRUMS-UHFFFAOYSA-N	269.344	2.538	0	50	CFAA	
C[C@@H]1CN(C(=O)CCC2CCCC2)C[C@]2(CCO[C@@H]2C)O1	328587888	HSEMYPXPNRAIPD-CPUCHLNUSA-N	295.423	2.752	0	50	CFAA	
CN(Cc1ccn(C)c1)C[C@@H]1CCN(C)[C@H]1c1cccnc1	328654653	XOPHSBBPLLZEHL-ROUUACIJSA-N	298.434	2.545	0	50	CFAA	
C[C@@H]1OCC[C@H]1NC[C@H]1CCO[C@@H]1c1ccccc1	328622153	IEANYVSFELAXQZ-LCGIIJARSA-N	261.365	2.531	0	50	CFAA	
Cc1oc(CN(C)C(=O)C[C@@H]2C=CCC2)cc1C(=O)O	262402323	AFJIDFZEEVLYGW-LLVKDONJSA-N	277.320	2.601	0	50	CFAA	
CCN1CCC[C@H](c2nccn2CC2(O)CCCCC2)C1	71721499	DNUVCUFDDFITBF-HNNXBMFYSA-N	291.439	2.778	0	50	CFAA	
O=C(NCCc1ccncc1)c1cc(-c2ccsc2)n[nH]1	215611633	FLERIASVQMSUNI-UHFFFAOYSA-N	298.371	2.506	0	50	CFAA	
C[C@]1(C(=O)O)CCN(c2nc(C3CCCCC3)ns2)C1	263100697	CVAOQNQGIUNIFD-AWEZNQCLSA-N	295.408	2.887	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2C(=O)c2cc[nH]c2C2CC2)n[nH]1	336024675	YWMHCJTXDWVOHP-ZDUSSCGKSA-N	299.378	2.686	0	50	CFAA	
COc1ccc2oc([C@@H](C)NC(=O)C(C)(C)N)c(C)c2c1	237342430	NBBOVOXHTKANAE-SNVBAGLBSA-N	290.363	2.664	0	50	CFAA	
Cc1ccc(C)c([C@H]2CN(CCC(=O)O)[C@H](C)CO2)c1	240900771	ITTNTLDSZHSCBL-UKRRQHHQSA-N	277.364	2.540	0	50	CFAA	
COc1coc(C(=O)N(C)[C@@H](C)C2CCCCC2)cc1=O	282594650	XIVPLBYOYPSBQA-NSHDSACASA-N	293.363	2.689	0	50	CFAA	
Cc1c(C)[n+](=O)c2cc(Cl)c(Cl)cc2n1O	135917748	RIOPFDOHGRRBSW-UHFFFAOYSA-N	260.100	2.717	0	50	CFAA	
c1ccc2sc(CCCN[C@H]3CCOC3)nc2c1	88671173	YLXMTHOUSRBVOY-NSHDSACASA-N	262.378	2.607	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)C(=O)c1cc(Cl)c[nH]1	426404208	HXAPXKFMFIDKRP-NSHDSACASA-N	270.760	2.699	0	50	CFAA	
c1ccc(CO[C@@H]2CCCN(c3ncccn3)C2)cc1	91547651	RULFPIPKWXROAK-OAHLLOKOSA-N	269.348	2.662	0	50	CFAA	
O=C(Nc1cccc2c1CCC2)N1CCCC[C@@H]1CCO	96165657	BWALYIRKZWTVCC-CQSZACIVSA-N	288.391	2.944	0	50	CFAA	
CN1CCC[C@@H]1CCNC(=O)Nc1ccc2ncccc2c1	95511794	GKEMPDRXVNCKRX-OAHLLOKOSA-N	298.390	2.841	0	50	CFAA	
CCOC(=O)/C=C/c1cc(Br)ccc1N	95836346	QAPFSNFMYHKPGQ-ZZXKWVIFSA-N	270.126	2.608	0	50	CFAA	
COc1ccnc(CN(C)CC[C@H](O)c2ccccc2)c1	244764173	PCPSWIOCBKDYQW-KRWDZBQOSA-N	286.375	2.646	0	50	CFAA	
Cc1cc(C)n(CCCN(C)C[C@@H]2CCN(C(C)C)C2)n1	244690846	IXZOGUHGXSGMEM-KRWDZBQOSA-N	292.471	2.552	0	50	CFAA	
CC1(C(=O)NC2(Cc3ccc(Cl)cc3)CC2)COC1	534590698	UQLCGTJMFYGXSA-UHFFFAOYSA-N	279.767	2.568	0	50	CFAA	
Cc1nccc(N[C@@H](C)c2ccc3c(c2)OCCO3)n1	266148406	JIFJLDXVTKPXFP-JTQLQIEISA-N	271.320	2.729	0	50	CFAA	
CC1=NO[C@](C)(C(=O)NCCn2c(C)cc3ccccc32)C1	822324411	VYIBRMHHTIAEQG-KRWDZBQOSA-N	299.374	2.621	0	50	CFAA	
CC(C)Cn1cncc1CNC(=O)/C=C/c1ccccc1	821502172	QSUACSOHEDPBGF-CMDGGOBGSA-N	283.375	2.869	0	50	CFAA	
Cc1nc(-c2ccc(CO)o2)n(CCc2ccccc2)n1	828827035	WOFAVTSFVUFAHE-UHFFFAOYSA-N	283.331	2.582	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)c2ccsc2)on1	584897781	KJQLTUGBNDYPMW-UHFFFAOYSA-N	264.350	2.865	0	50	CFAA	
N[C@@H]1C[C@@H]2C[C@H](c3nc(Cc4ccccc4F)no3)C[C@@H]21	1553313419	FHJWPBOJZCBYPR-ZJQBRPOHSA-N	287.338	2.640	0	50	CFAA	
O=C(N[C@H]1CCC[C@@H]1CCO)c1cccc2cnccc12	275151340	SJRUHSAXISCTIE-WBMJQRKESA-N	284.359	2.516	0	50	CFAA	
CN(CCCc1ccccc1)C(=O)c1ccc(C(=O)O)o1	170067779	FQWRNCDQYJDYAH-UHFFFAOYSA-N	287.315	2.683	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H](CO)c1ccccc1	170593120	FHVRVJRDUPUABC-QGZVFWFLSA-N	295.386	2.668	0	50	CFAA	
COC[C@@H](Cc1ccccc1)N(C)C(=O)C1CCC1	170608886	OPGPLQCOUYPFHE-OAHLLOKOSA-N	261.365	2.503	0	50	CFAA	
Cc1nc(CCNCc2ccc3c(n2)CCC3)c(C)o1	576444866	HKQXXHWVECYNNV-UHFFFAOYSA-N	271.364	2.507	0	50	CFAA	
COc1cccc(CN[C@@H]2COc3ccccc3C2)c1F	192675075	OMASETVCEJCKKL-AWEZNQCLSA-N	287.334	2.928	0	50	CFAA	
c1cncc([C@H]2CCN(Cc3nc4ccccc4[nH]3)C2)c1	579233139	YVDWJTYTVJTOSE-AWEZNQCLSA-N	278.359	2.947	0	50	CFAA	
Cc1cccc(C)c1C(=O)N(C)C[C@H]1CCn2ccnc2C1	681904619	WBUGXGHEIVNKSG-HNNXBMFYSA-N	297.402	2.835	0	50	CFAA	
Cc1noc2ncnc(NCc3cnc(Cl)s3)c12	786552315	XTBWEAHBBLSAKV-UHFFFAOYSA-N	281.728	2.648	0	50	CFAA	
CC(=O)c1cc(Br)cc(Br)c1N	39174339	QCVGGZUOSYNQKB-UHFFFAOYSA-N	292.958	2.996	0	50	CFAA	in-vitro
CCCOCC(=O)N1CCC[C@H](c2ccncc2)CC1	1616037466	LLWJSIMBNFPCHR-AWEZNQCLSA-N	276.380	2.604	0	50	CFAA	
O=C(Nc1ccccc1)N[C@@H](CO)c1ccccc1	408644	IASHQGQJNAAPOW-AWEZNQCLSA-N	256.305	2.542	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2ccc3c(c2)CCO3)c1CC	1506398845	GHQYJDQGSQVNNN-UHFFFAOYSA-N	299.374	2.732	0	50	CFAA	
Cn1ccnc1C(=O)N1CCC2(CCCCCC2)C1	1506417923	MLJYZHNGAGOZJZ-UHFFFAOYSA-N	261.369	2.607	0	50	CFAA	
O=C(CCC1CCCC1)Nc1cnn2c1NCCC2	1506421307	OFVINFLJYGVYLZ-UHFFFAOYSA-N	262.357	2.608	0	50	CFAA	
CC[C@@H](C(=O)NCc1ccc(F)c(Cl)c1)N(C)CC	1506421452	IABRKIGQXKNHGE-ZDUSSCGKSA-N	286.778	2.826	0	50	CFAA	
Cc1ccccc1CN1CCC(C2OCCO2)CC1	110083787	UDRZXWKWDYPTQT-UHFFFAOYSA-N	261.365	2.580	0	50	CFAA	
COCCCCNc1ccc(Br)c(C)n1	230076388	OLWOOIIKTNHLIC-UHFFFAOYSA-N	273.174	2.991	0	50	CFAA	
CN(CC[C@@H]1COCCO1)Cc1cc2cc(F)ccc2[nH]1	1775980297	XSJCALUJSFMVFC-OAHLLOKOSA-N	292.354	2.544	0	50	CFAA	
CCCCC(=O)N1CCN(CCc2ccccc2)CC1	16580502	GQONDJOYZFQQSD-UHFFFAOYSA-N	274.408	2.564	0	50	CFAA	
Cc1ccc(-c2ccnc(-c3ccnnc3)n2)c(C)n1	1875243670	RQKQHXIIZSCRJN-UHFFFAOYSA-N	263.304	2.612	0	50	CFAA	
Nc1cccc(C(=O)N2CCCc3ccccc32)c1	4857037	YRFLKTGGNRRKRF-UHFFFAOYSA-N	252.317	2.862	0	50	CFAA	in-vitro
Cc1cc(NC(=O)[C@H](c2ccccc2)C2CC2)n(C)n1	124654132	IJGBAUOKGKKVCE-OAHLLOKOSA-N	269.348	2.861	0	50	CFAA	
O=C(c1ccco1)N1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1	334469547	ZJOJMYUNOYLJTO-ZWNOBZJWSA-N	293.269	2.506	0	50	CFAA	
CC1(C)CCN(C(=O)c2cnc(O)c3ccccc23)C1	253536999	XURZWJNSGWIDOT-UHFFFAOYSA-N	270.332	2.813	0	50	CFAA	
C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(C(=O)O)cc2F)O1	261959239	RORMYUHJUAMGSJ-ONGXEEELSA-N	295.310	2.810	0	50	CFAA	
C[C@H](NC(=O)c1scnc1C(C)(C)C)c1cnn(C)c1	266996429	JIBDVHCWIAOBKX-VIFPVBQESA-N	292.408	2.665	0	50	CFAA	
CCOc1cc(NCc2cc(C(C)C)no2)ncn1	124718030	SEDKHKAYLYBPMW-UHFFFAOYSA-N	262.313	2.599	0	50	CFAA	
CN(C)C(=O)CCC[S@](=O)C12CC3CC(CC(C3)C1)C2	1875256662	ZGLJYDZQGUTNAW-SEIMROAOSA-N	297.464	2.572	0	50	CFAA	
COc1cc(N)ccc1-c1ccc2nsnc2c1	1875340047	JGRPHFOAVXNDBD-UHFFFAOYSA-N	257.318	2.949	0	50	CFAA	
CCc1onc(C)c1CS(=O)(=O)c1ccc(C)s1	899501844	UHSCUQVERYZVCP-UHFFFAOYSA-N	285.390	2.889	0	50	CFAA	
CCCC(=O)N1CCN(Cc2ccccc2Cl)CC1	20581610	AZTHCQVYHOXJJH-UHFFFAOYSA-N	280.799	2.784	0	50	CFAA	
Cc1cc(N2CCC(c3ccccc3)CC2)nc(N)n1	34563434	FWVWLBZYZZPNNG-UHFFFAOYSA-N	268.364	2.751	0	50	CFAA	
FC(F)CN1CCN(CCc2ccc(Cl)cc2)CC1	362277814	LLAKSJULHPBNRN-UHFFFAOYSA-N	288.769	2.765	0	50	CFAA	
CCO[C@@H]1COCC[C@H]1Nc1cccc(OC(F)F)c1	686592856	PFVPUYUDQJKHAH-CHWSQXEVSA-N	287.306	2.894	0	50	CFAA	
c1ccc([C@@H]2CCCCN2c2ccnc3ncnn23)cc1	2325775430	HQKSQZIYTQFFFC-AWEZNQCLSA-N	279.347	2.856	0	50	CFAA	
O=C(Nc1ccc(O)nc1)c1ccc([C@@H]2CCCN2)s1	2325801448	ISOWGQQAVUVBHA-JTQLQIEISA-N	289.360	2.526	0	50	CFAA	
C[C@H]1CC[C@@H]2CN=C(N[C@@H](C)c3ccc(F)cc3)N2C1	2325864562	SLYIKWFPAJKTRU-SLEUVZQESA-N	275.371	2.946	0	50	CFAA	
COc1ccccc1C[C@@H]1CC(=O)N(c2ccccc2)C1=O	281408	MTSWAFKWRLHMQL-CQSZACIVSA-N	295.338	2.817	0	50	CFAA	
C[C@H](NC(=O)C1CCCC1)c1ccc2c(c1)OCCO2	306297	JJRJCUHVLZHNAF-NSHDSACASA-N	275.348	2.825	0	50	CFAA	
CCc1ccccc1NC(=O)N1C[C@@H](C)O[C@H](C)C1	397008	VWZNIBRGCZUCMO-VXGBXAGGSA-N	262.353	2.890	0	50	CFAA	
O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2	1055113	CCKKDJCJMOCIGA-UHFFFAOYSA-N	289.718	2.999	0	50	CFAA	aggregator
CN(C)C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1	2525885	KYYIDSXMWOZKMP-HNNXBMFYSA-N	263.381	2.733	0	50	CFAA	biogenic,fda
O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)c(Cl)c2)CN1	4241438	UELMJLOCNYHTQH-KCJUWKMLSA-N	274.147	2.599	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)[C@H]2C[C@@H]2C)cc1OC	6730834	ZZYBGQSMXZAYIH-NHCYSSNCSA-N	263.337	2.537	0	50	CFAA	
CC[C@@H](Oc1ccccc1OC)C(=O)Nc1cccnc1	7382366	MCAVXRWQQJOHIL-CYBMUJFWSA-N	286.331	2.886	0	50	CFAA	
CC(C)[C@H](Oc1ccc(F)cc1)C(=O)N1CCCC1	418804583	XGAVKSSXDHPETN-AWEZNQCLSA-N	265.328	2.852	0	50	CFAA	
COCCCNCCOc1ccc(Cl)c(Cl)c1	3460947	ZYWZVKZQGSMARN-UHFFFAOYSA-N	278.179	2.998	0	50	CFAA	
CCCN1CCC(NCc2ccc(OC)cc2OC)CC1	20189524	GRBNQRLCJQRZHG-UHFFFAOYSA-N	292.423	2.668	0	50	CFAA	
CC(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	67690590	ACMLSOUGEKFBGX-DLBZAZTESA-N	269.344	2.537	0	50	CFAA	
O=C(O)c1ccn(COc2cccc(Cl)c2Cl)n1	2535532	FEUKMTTXQLBZAM-UHFFFAOYSA-N	287.102	2.925	0	50	CFAA	
CCOCCN1CCC(c2ccccc2C(=O)O)CC1	328587959	KKZKHAHUQFROME-UHFFFAOYSA-N	277.364	2.601	0	50	CFAA	
O=C(NC1(c2nc[nH]n2)CCC1)c1ccc2c(c1)CCC=C2	329090198	IXDLHNLLMNLSMM-UHFFFAOYSA-N	294.358	2.573	0	50	CFAA	
CSCC(=O)N1CCC[C@@H](COc2ccc(C)cc2)C1	77458342	HTQXQVMVLRXZGE-CQSZACIVSA-N	293.432	2.975	0	50	CFAA	
N=C(O)c1cccc(NC(=O)[C@@H]2COc3ccccc32)c1	334419067	ZAFVUDYJMDLQCC-CYBMUJFWSA-N	282.299	2.685	0	50	CFAA	
CCOc1ccc(C(C)(C)NC(=O)C[C@@H]2CCOC2)cc1	426428790	NQNYDORNVAGVSK-ZDUSSCGKSA-N	291.391	2.863	0	50	CFAA	
Fc1nc(Br)ccc1Br	95496002	AALHQUYZOQBPQX-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	
CCc1nc(C)sc1-c1nc(-c2ccc(C)nn2)no1	95517743	OWOJQXLYIJXKFK-UHFFFAOYSA-N	287.348	2.829	0	50	CFAA	
CCCOC[C@H]1CCN(c2cc(C(C)C)ncn2)C1	95363537	CXKUWDMXNCJWBO-ZDUSSCGKSA-N	263.385	2.853	0	50	CFAA	
COc1ccc(-c2nc([C@@H]3CCOC3)no2)c(C)c1	96138357	BYTNSIIXEYBJSY-SNVBAGLBSA-N	260.293	2.558	0	50	CFAA	
Cc1cccnc1CCNC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	296408047	KEGRFIFVZRBSBA-JKSUJKDBSA-N	298.361	2.992	0	50	CFAA	
O=C(C[C@@H]1CCOC1)NCc1ccccc1C(F)(F)F	351520384	RFNFFCXECIGQBB-JTQLQIEISA-N	287.281	2.748	0	50	CFAA	
O=C1CC[C@H](NC2(c3ccccc3Cl)CC2)CCN1	534648624	LDOYNXMWWAXABY-NSHDSACASA-N	278.783	2.587	0	50	CFAA	
CC[C@H](OC)C(=O)NC1(Cc2ccc(Cl)cc2)CC1	534661908	VZWWLLIGNUDOHH-ZDUSSCGKSA-N	281.783	2.956	0	50	CFAA	
CC(C)Oc1ccc(CN2CCC(F)CC2)cc1CO	828817756	QNFNGJZLJQQISS-UHFFFAOYSA-N	281.371	2.900	0	50	CFAA	
CC(C)(CN1CCCC1)CN1CCC(C(C)(C)O)CC1	821260092	MRVGDILRHQWUBT-UHFFFAOYSA-N	282.472	2.591	0	50	CFAA	
CC[C@H](O)Cn1ncnc1-c1cccc2c(C)c(C)[nH]c12	670441524	MTRABZMXWMKFNM-LBPRGKRZSA-N	284.363	2.814	0	50	CFAA	
C[C@H]1CCCC[C@]1(CC(=O)O)NC(=O)OC(C)(C)C	686795087	VRLJNZOVSJPIMC-IINYFYTJSA-N	271.357	2.935	0	50	CFAA	
Cc1ccc(-c2ccc(O)nn2)cc1NC(=O)c1cc[nH]c1	952986688	HRWQTLUEPKEMMW-UHFFFAOYSA-N	294.314	2.738	0	50	CFAA	
COC[C@H](C)N(Cc1cccc(F)c1)Cc1[nH]cnc1C	952984402	UTSPMNRQBVBYCU-LBPRGKRZSA-N	291.370	2.894	0	50	CFAA	
CN(CCc1cccs1)[C@H]1Cc2ccccc2[C@H]1O	271901298	GVFKIVFMTIHTFR-JKSUJKDBSA-N	273.401	2.881	0	50	CFAA	
C[C@H](O)CSc1nnc(-c2ccccc2F)n1C1CC1	170091671	XTUATAOGFQYXRV-VIFPVBQESA-N	293.367	2.892	0	50	CFAA	
CCN(Cc1c[nH]c2ccccc12)C(=O)[C@@H]1CCCO1	188963396	SBMGHKQTKRWLEX-HNNXBMFYSA-N	272.348	2.695	0	50	CFAA	
CCc1cc(NC(=O)N2CCc3cc(F)ccc32)n(C)n1	585119397	GHWHDNLMUIQBSZ-UHFFFAOYSA-N	288.326	2.716	0	50	CFAA	
C[C@@H](c1ncccn1)N1CCC(OC2CCCC2)CC1	585120896	UZGZAXMIBJJCOU-ZDUSSCGKSA-N	275.396	2.961	0	50	CFAA	
CSC[C@@H](C)C(=O)N[C@@H](C)c1ccccc1N(C)C	585130586	VRCBMNCZUCBHSP-NEPJUHHUSA-N	280.437	2.929	0	50	CFAA	
Cn1cc(C2=CCCN(C(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)C2)cn1	585126811	IXWMVVMYFQYLPA-DZKIICNBSA-N	299.418	2.862	0	50	CFAA	
CCC(NC(=O)[C@@H](C)OC[C@@H]1CCCO1)(C1CC1)C1CC1	585124055	YRYTYGLEAOTJAJ-DOMZBBRYSA-N	295.423	2.656	0	50	CFAA	
CC(C)(C)NC(=O)c1cccc(Br)c1	3093849	RCANCXBUPLNOOD-UHFFFAOYSA-N	256.143	2.977	0	50	CFAA	in-vitro
CC(C)c1cnc(N[C@@H]2COC[C@H]2Cc2ccncc2)nc1	1704358607	PJRVRLPEERARRW-GDBMZVCRSA-N	298.390	2.665	0	50	CFAA	
O=C(CNC(=O)c1ccccc1Cl)Nc1ccccc1	6402632	ZZBCGNAQAUMKII-UHFFFAOYSA-N	288.734	2.709	0	50	CFAA	
CC(C)N1C[C@H](CN2CCC3(CCCC3)C2)CCC1=O	1775983408	LRWXKADUTQWSEO-HNNXBMFYSA-N	278.440	2.900	0	50	CFAA	
c1ccc(CCN2CCC[C@@]3(CCc4c[nH]nc43)C2)cc1	1775980875	KAVZJHPZNBXCJP-GOSISDBHSA-N	281.403	2.932	0	50	CFAA	
CC(C)O[C@@H](C)c1nnc2n1Cc1ccccc1OC2	1772712076	HCMPKSJWVNKKPK-NSHDSACASA-N	273.336	2.705	0	50	CFAA	
CC(C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nccs1	5633304	YRPKODIXTILWAX-QWRGUYRKSA-N	294.376	2.616	0	50	CFAA	
O=C(N[C@H]1CCCN(CCc2ccccc2)C1)C1=CCCC1	12192508	JWNSGSMBQWUBKL-SFHVURJKSA-N	298.430	2.920	0	50	CFAA	
O=C(Nc1nc(-c2ccccn2)cs1)c1ccccn1	12523323	FULUQIKIVKRMCT-UHFFFAOYSA-N	282.328	2.852	0	50	CFAA	
CCOC(=O)C1(Cc2cccc(F)c2)CCN(C)CC1	15074303	QGIOBIOIWICABC-UHFFFAOYSA-N	279.355	2.643	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2ccncc2)cc1C	16576771	ORBLYYHQAZEYEJ-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
FC(F)(F)c1cn2c(n1)CC[C@@H](CNCc1ccco1)C2	328621644	AOZCPNGKHACMBW-JTQLQIEISA-N	299.296	2.847	0	50	CFAA	
Cc1nc[nH]c1C(=O)N[C@@H]1CCOc2c(Cl)cccc21	635414200	PTZQFOPKLCXLNU-LLVKDONJSA-N	291.738	2.625	0	50	CFAA	
CCn1c([C@H]2CCCN2CCC(=O)O)nc2ccccc21	237226562	ATHJBYSJJDXRPO-CQSZACIVSA-N	287.363	2.668	0	50	CFAA	
CC(C)(CC(=O)NCC[C@H]1CCCNC1)c1ccccc1	152773576	GPKWHVRISZRKNH-OAHLLOKOSA-N	288.435	2.860	0	50	CFAA	
O=C(NCC1(F)CC1)c1ccc(-c2cncnc2)cc1F	1875274588	LDNZHMTWGUSUDD-UHFFFAOYSA-N	289.285	2.515	0	50	CFAA	
COc1ccc(-c2ccc3c(c2)CCC3=O)c2c1NC(=O)C2	1875324929	OIFSQCJMEKUJAI-UHFFFAOYSA-N	293.322	2.986	0	50	CFAA	
Cc1ccc2cc(-c3cc([C@@H](C)O)n(C)n3)ccc2n1	1875306427	FRRXYENZMUFYMY-LLVKDONJSA-N	267.332	2.997	0	50	CFAA	
Cc1cnc(CN2CCC[C@@H](c3cccnc3)C2)cn1	878755748	HUFLAYQJWNDXOL-OAHLLOKOSA-N	268.364	2.560	0	50	CFAA	
Fc1ccc(-c2noc(CC[C@@H]3CCNC3)n2)cc1F	134612412	BCXPCSQHTUOPCX-SECBINFHSA-N	279.290	2.557	0	50	CFAA	
Cc1cc(N2C[C@@H](C)[C@H](C(=O)O)C2)nc2ccccc12	328438960	YYSGPQQVPNFYBA-DGCLKSJQSA-N	270.332	2.700	0	50	CFAA	
Cc1nccc(=NCc2csc3c2CCCC3)[nH]1	399771952	NWCPNRXLRFFGLT-UHFFFAOYSA-N	259.378	2.759	0	50	CFAA	
Cc1cc(-c2ccccc2)nc(SCC(=O)O)n1	128047	PKESAJRXMWMCKZ-UHFFFAOYSA-N	260.318	2.629	0	50	CFAA	
O=C(O)c1ccc2c(c1)[C@@H](c1ccccc1)OC2=O	204793	LDNVHPNRWHQLFG-CYBMUJFWSA-N	254.241	2.645	0	50	CFAA	
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc[nH]n1	208006	VTCSLYLNYRCXQP-UHFFFAOYSA-N	256.092	2.969	0	50	CFAA	
O=C(CCC(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1	330930	QDZIGIDRPFIIAJ-UHFFFAOYSA-N	297.310	2.986	0	50	CFAA	
Cn1nccc1C(=O)Nc1cc(Cl)ccc1Cl	369273	KRFUZPKKXWHHKN-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
O=C(O)COc1ccc(NC(=O)CCc2ccccc2)cc1	2879525	DMMXZNIINKUMKZ-UHFFFAOYSA-N	299.326	2.721	0	50	CFAA	
Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c(C)o1	3248945	UUWUVPBYBLFPEN-UHFFFAOYSA-N	284.359	2.859	0	50	CFAA	
CCC(CC)NCc1cc(OC)c(OC)cc1OC	4997182	NKDYKBBPOOZLGL-UHFFFAOYSA-N	267.369	2.991	0	50	CFAA	
COc1ccc(NC(=O)CN2CCCCCC2)c(OC)c1	6601985	USXLCBLCRXSAQG-UHFFFAOYSA-N	292.379	2.518	0	50	CFAA	
OC[C@H](N[C@H]1CCCc2c(O)cccc21)c1ccco1	225409151	PTENHXUVFIIBLG-KBPBESRZSA-N	273.332	2.686	0	50	CFAA	
C[C@H]1CCCN(c2ccccc2)N1Cc1nccn1C	55404129	VPLKVDPMIHMHQK-AWEZNQCLSA-N	270.380	2.826	0	50	CFAA	
FCCn1ncnc1CN1CCC[C@@H]1c1cccc(F)c1	225636750	SOZKBCGECQYRJY-CQSZACIVSA-N	292.333	2.724	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccoc1C	248036229	QXWQBHLVBLLNHI-HUUCEWRRSA-N	276.380	2.677	0	50	CFAA	
c1ccc(CNc2nc3ccccc3c3nncn23)cc1	9879984	YESQXNJCGDAFKH-UHFFFAOYSA-N	275.315	2.890	0	50	CFAA	
Cc1ccncc1CN1Cc2ccccc2[C@H](C(=O)O)C1	135554845	IXZIDHNNHLNBKB-MRXNPFEDSA-N	282.343	2.574	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)Cc2nc(C)ccc2O)c1	55042184	IASDVYRIMHTAFQ-AWEZNQCLSA-N	285.391	2.862	0	50	CFAA	
CCOC(=O)COc1ccc(F)cc1Br	20302583	PUYFYXIWCCHCSD-UHFFFAOYSA-N	277.089	2.530	0	50	CFAA	
Cc1nc(N2CCCC2)nc(NCCc2ccncc2)c1C	65461343	BJDUITCARATSOQ-UHFFFAOYSA-N	297.406	2.743	0	50	CFAA	
Cc1noc(-c2ccccc2NC(=O)c2ccncc2)n1	22464357	WNPCCVNMIWFDER-UHFFFAOYSA-N	280.287	2.692	0	50	CFAA	
CNC(=O)CCc1ccc(NC(=O)c2ccc(C)cc2)cc1	66197227	HGUKZIBKQRUZML-UHFFFAOYSA-N	296.370	2.926	0	50	CFAA	
O=C(O)c1ccnc2cc(Br)ccc12	26475328	ZIFXOUMGHUOZED-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CCN(C[C@@H]1CCCO1)C(=O)c1cccc(-c2cn[nH]c2)c1	67921829	OZJPVUPTJYMHBD-INIZCTEOSA-N	299.374	2.718	0	50	CFAA	
Cc1ccccc1-c1nc(Cn2cncn2)c(C)o1	67847670	ZGVHLLLZGORUDZ-UHFFFAOYSA-N	254.293	2.598	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC[C@@H]1CO	35215542	JXFWCXAMOMBGLB-QFQXCOSMSA-N	291.435	2.966	0	50	CFAA	
C[C@@]1(CNC(=O)c2ccc3c(c2)CCCC3)CCCO1	123961730	WXRVQRDKZJYCBV-KRWDZBQOSA-N	273.376	2.864	0	50	CFAA	
O=c1[nH]n(C2CCCC2)c2c1[C@H](c1cccnc1)CC(O)=N2	71281470	JWURVCRHDNANFH-LBPRGKRZSA-N	298.346	2.810	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)c(C)n1C1CC1	237446935	QHMRSKNINZPGKP-JSGCOSHPSA-N	289.423	2.639	0	50	CFAA	
CSCCCN1CC[C@@](O)(c2ccccc2C)C1	215715324	KBMXRINUYCCGLW-HNNXBMFYSA-N	265.422	2.641	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NC[C@@H]1CCCCN1C	215151800	WWJXPYFQYNWQJK-ZDUSSCGKSA-N	280.799	2.863	0	50	CFAA	
CO[C@@H]1CCC[C@H]1NC(=O)c1c(C)cc(C)cc1C	239782605	CPPAARMZIKSRFU-ZIAGYGMSSA-N	261.365	2.909	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@H](NC(=O)NC(CF)CF)C1	454903532	DRIVLIIARVPYJJ-HAQNSBGRSA-N	282.334	2.848	0	50	CFAA	
Cc1noc(C)c1CNC(=O)c1occc1C(C)C	284116755	ZBZJGHFHFCFFAJ-UHFFFAOYSA-N	262.309	2.938	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N[C@H]2CCc3cncn3C2)CC(C)(C)C1	606443673	HCTIYDPNNBFYJD-RDBSUJKOSA-N	289.423	2.777	0	50	CFAA	
CC(C)(C)n1ccc(C(=O)NCCC[C@@H]2CCOC2)c1	223723774	YQQJHZFYPCWNIT-CYBMUJFWSA-N	278.396	2.790	0	50	CFAA	
Cn1nccc1[C@H]1OCC[C@@H]1NCc1ccc2occc2c1	285938461	LZVXQTJAMZJQPS-YOEHRIQHSA-N	297.358	2.786	0	50	CFAA	
CCN1CCC(CC(=O)N[C@@H](C)Cc2ccsc2)CC1	95352419	RURGLQUMFIVQRH-ZDUSSCGKSA-N	294.464	2.917	0	50	CFAA	
COC(=O)COc1nn(Cc2ccccc2)c2ccccc12	97756741	FSMVOBYUTWCDEE-UHFFFAOYSA-N	296.326	2.636	0	50	CFAA	
CS[C@@H](C)Cc1cn(CCc2cccs2)nn1	91563557	LCKFTDOSBXQLOB-JTQLQIEISA-N	267.423	2.876	0	50	CFAA	
O=C1OCCN1Cc1cccc(C(F)(F)F)c1F	95499610	RXONYKXBDYUKGI-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
Cn1cc(CCC(=O)N2CCCC[C@H]2c2cccnc2)cn1	97360168	QSOXSFKAGRVNBA-INIZCTEOSA-N	298.390	2.502	0	50	CFAA	
Cc1cccc(CCNC(=O)CC[C@@H]2CCCCN2C)c1	95387111	BDGWBZYZVALCCH-KRWDZBQOSA-N	288.435	2.918	0	50	CFAA	
O=C1CSc2ccccc2N1CC[C@@H]1CCOC1	95373105	TVNJOIZTBDDMKZ-LLVKDONJSA-N	263.362	2.552	0	50	CFAA	
CC(C)c1noc([C@H](C)NC(=O)c2ccc(Cl)cn2)n1	299795164	MHQZQQOMCSZPIR-QMMMGPOBSA-N	294.742	2.732	0	50	CFAA	
CCOC(=O)CCc1nnc(C2CC2)n1-c1ccccc1	1535643129	DCTPDNPFXBDOPO-UHFFFAOYSA-N	285.347	2.640	0	50	CFAA	
CCSCc1ccc(C(=O)NC23CCN(CC2)C3)cc1	585134194	HHTGKTZBOBVFBT-UHFFFAOYSA-N	290.432	2.518	0	50	CFAA	
CC1(C)[C@H]2CC=C(CN3CCC4(CCC(=O)N4)CC3)[C@@H]1C2	670440153	QZYJAUDGHSLSOY-GJZGRUSLSA-N	288.435	2.723	0	50	CFAA	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](C)C[C@@H]2C)o1	408099350	VXVUWBDKAFJPIN-JBLDHEPKSA-N	271.382	2.691	0	50	CFAA	
CCOc1cc(N2CC[C@H](c3ccc(OC)cc3)C2)ncn1	185307155	NXGHYSDDFAOAPA-AWEZNQCLSA-N	299.374	2.878	0	50	CFAA	
C[C@H]1CN(C(=O)C[C@H](N)c2ccccc2)c2ccccc2O1	269528102	UXLBEYZRHMINKN-ZFWWWQNUSA-N	296.370	2.891	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)N1CC[C@@](C)(O)C1	185725015	SRUCTWXPANGOLT-CYBMUJFWSA-N	268.744	2.637	0	50	CFAA	
Cc1ccc(C)c([C@@H](C)N(C)C(=O)c2cc(C(N)=O)c[nH]2)c1	170020731	VULKFGFDTLUWBT-GFCCVEGCSA-N	299.374	2.564	0	50	CFAA	
COc1cccc([C@H](C(=O)O)N(C)Cc2ccoc2)c1	634690407	KZBRDIQOXNPIPJ-CQSZACIVSA-N	275.304	2.546	0	50	CFAA	
CC1=CCC[C@@H](C)[C@@H]1CN(C)C1CCS(=O)CC1	170604355	IXDURIQYAZEGOS-XYSPPFBYSA-N	269.454	2.822	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCCCC(=O)N1)[C@@H](C)C1CCCCC1	194263223	GFKIXNDBNQDKEX-IPYPFGDCSA-N	294.439	2.766	0	50	CFAA	
O=C(NC[C@@H](CO)C1CC1)c1oc2ccccc2c1Cl	1615046862	HVXXSQAIRXUOLX-JTQLQIEISA-N	293.750	2.835	0	50	CFAA	
O=C(O)c1ccccc1OCc1cccc2nccn12	1775993893	NSERCNUWZWXYCF-UHFFFAOYSA-N	268.272	2.612	0	50	CFAA	
O=C1CC[C@@H](N2C[C@H]3CC=CC[C@H]3C2)CCN1CC1CC1	1506419722	VURMJUHENWRANM-IXDOHACOSA-N	288.435	2.676	0	50	CFAA	
CCN1CCC[C@@H]1CN(CCOC)Cc1ccccc1F	1506425372	ALUKWRPYPQYPSI-MRXNPFEDSA-N	294.414	2.758	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)CC1(N2CCCCC2)CCCCC1	1529133874	FIJSSNMRJCCUJT-HNNXBMFYSA-N	296.455	2.970	0	50	CFAA	
CCCn1nc(C)nc1-c1nc2ccccn2c1C	1857670302	GJAGPMRJBSRDCG-UHFFFAOYSA-N	255.325	2.620	0	50	CFAA	
COc1ccnc(-c2cc3ccccc3nc2OC)n1	1875248110	ZKDPWSXNFMHJHF-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CNc3ccccc32)C1	211201680	JKQANUVMMUBHNF-INIZCTEOSA-N	274.364	2.991	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)C2CCCC2)C[C@@H]1c1ccccc1	216336844	YHESAOVQMKRCOA-CABCVRRESA-N	287.359	2.503	0	50	CFAA	
Cc1ncc(Cl)c(N(C)CC[C@H]2CCCCO2)n1	1704326130	XWQGWZLFTHMWRI-LLVKDONJSA-N	269.776	2.834	0	50	CFAA	
CCc1cnc(C)nc1NC1CCN(CCSC)CC1	1704338385	SFPAPHUJNKXXHL-UHFFFAOYSA-N	294.468	2.587	0	50	CFAA	
CCCc1nc(C)c(CN2CCCC[C@@H]2CCN)o1	641799610	QXXYZAIPMAEYHQ-CYBMUJFWSA-N	265.401	2.639	0	50	CFAA	
CC(C)(F)CCC(=O)N[C@@H](CO)CCc1ccccc1	1875295333	HAHITODCMDBZDV-CQSZACIVSA-N	281.371	2.625	0	50	CFAA	
COc1ccc(C(=O)O)nc1-c1cc(Cl)c(O)cc1F	1772813557	HGRYDDJHIYDWQQ-UHFFFAOYSA-N	297.669	2.954	0	50	CFAA	
CCCNC(=O)c1nnn(-c2ccc(C)cc2)c1CCC	12274635	MWGOQKDSDNTALX-UHFFFAOYSA-N	286.379	2.668	0	50	CFAA	
CC(C)(CC(=O)O)CC(=O)N[C@@H]1CCc2ccccc2C1	12381806	PLDKVEOYJQVFHA-CQSZACIVSA-N	289.375	2.551	0	50	CFAA	
O=C1CN(C(=O)C2CCCCC2)c2ccccc2N1	13716945	CHJWYFLPLLLQLQ-UHFFFAOYSA-N	258.321	2.552	0	50	CFAA	
O=S(=O)(Cc1ccc(F)cc1)Nc1ccc(F)cc1	16578676	TXZLPIRRKICEKA-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCc2ccsc2)cs1	19337184	LAGNMUPHMBAUED-UHFFFAOYSA-N	279.386	2.871	0	50	CFAA	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1ccccc1	4122443	SXDXYAUMBOSIFA-MLGOLLRUSA-N	283.327	2.531	0	50	CFAA	
CCc1ccc2c(c1)C(C)(C)[C@]1(C)NC(=O)CCN21	11731167	YJVDRANOTAHGDB-MRXNPFEDSA-N	258.365	2.583	0	50	CFAA	
Cc1ccc(OC[C@@H](C)NC(=O)c2[nH]ccc2C)cc1	797843138	PIZOKHLZUXHNRU-CYBMUJFWSA-N	272.348	2.829	0	50	CFAA	
COc1nscc1-c1ccc2c(c1)OC(C)(C)C(=O)N2	911595199	AKYGUKZYJNMPQJ-UHFFFAOYSA-N	290.344	2.928	0	50	CFAA	
CN(c1ccccc1)C1CCN(C[C@H]2CCCO2)CC1	126218213	DDJIPBTYSQOPHA-QGZVFWFLSA-N	274.408	2.766	0	50	CFAA	
O=C(Nc1cnn2ccccc12)c1cnn(C2CCC2)c1	825496657	DOYWZRDKQJPTHK-UHFFFAOYSA-N	281.319	2.508	0	50	CFAA	
C[C@@H]1CCCN1C(=O)CCN1C[C@H]2C[C@@]2(c2ccccc2)C1	931933134	LRYFZNOORJAVID-SUMDDJOVSA-N	298.430	2.661	0	50	CFAA	
CN1CCC(C)(CNC(=O)Nc2cncc(Cl)c2)CC1	932117108	QSUHQPGPIQOJMA-UHFFFAOYSA-N	296.802	2.588	0	50	CFAA	
Cc1cnn(CCN[C@@H]2CCCc3ccc(O)cc32)c1	236009653	YDNHQICHUOYXNJ-MRXNPFEDSA-N	271.364	2.564	0	50	CFAA	
COc1ccc(C)nc1CSCc1ccn(C)c(=O)c1	1875291410	XYTJTRAXZKLJMK-UHFFFAOYSA-N	290.388	2.531	0	50	CFAA	
Cc1ccc(CCC(=O)NC[C@@H](O)CCC2CC2)c(C)c1	1875299131	AFQWYQUPWPXBED-KRWDZBQOSA-N	289.419	2.903	0	50	CFAA	
C[C@@H](CC1CCC1)NCc1cc2c(nc1O)CCC2	1875262767	JTPRATSOTZKGDP-NSHDSACASA-N	260.381	2.944	0	50	CFAA	
C[C@@H]1CCCN1C(=O)c1n[nH]c(C2CC2)c1Cl	1875253494	QKEXFMXFGIWMMY-SSDOTTSWSA-N	253.733	2.565	0	50	CFAA	
COc1ccc(-c2noc([C@@H](C)Cn3ccnc3)n2)cc1	1775990087	JCXGYPVDNKEZKL-NSHDSACASA-N	284.319	2.745	0	50	CFAA	
COCc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	26547281	VMDZXTUUTVOOKX-UHFFFAOYSA-N	295.335	2.773	0	50	CFAA	
CCN(c1ccccc1)C(=O)[C@H]1CC[C@H](C(=O)O)CC1	262742748	WQTWSWBVNOGUFA-JOCQHMNTSA-N	275.348	2.931	0	50	CFAA	
CC1(O)CCC(NC(=O)C2CC(C(C)(C)C)C2)CC1	837455260	KVDATZYOZXMAHL-UHFFFAOYSA-N	267.413	2.869	0	50	CFAA	
N=c1[nH]nc(-c2ccc(-c3cccc4ncccc34)o2)[nH]1	2100554919	HYIBYXLIMUIYSG-UHFFFAOYSA-N	277.287	2.692	0	50	CFAA	
O=C(N[C@H]1c2ccccc2C[C@H]1C(=O)O)OC1CCCC1	2325800437	HCEZZUDDZSFVNW-KGLIPLIRSA-N	289.331	2.653	0	50	CFAA	
Cc1nc2[nH]ccc2c(=NCc2cccc3[nH]ccc23)[nH]1	2325879073	GSCBAKNTWNZRII-UHFFFAOYSA-N	277.331	2.782	0	50	CFAA	
CCOc1ccc([C@H](N)CC(=O)O)c2ccccc12	203432	RAUZHNFVXCYZRQ-CYBMUJFWSA-N	259.305	2.713	0	50	CFAA	biogenic
CCc1ccc(S(=O)(=O)Nc2nccs2)cc1	292515	ZMDVRJVRAQHIDE-UHFFFAOYSA-N	268.363	2.506	0	50	CFAA	
CC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1	349152	ILXHVDFBKJQYGA-UHFFFAOYSA-N	252.653	2.680	0	50	CFAA	
COC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1	2999553	GJHKYKLJHGKFNQ-ADCBRGLKSA-N	297.310	2.623	0	50	CFAA	
Cc1nc2ccnn2c(N(C)CCC[C@@H]2CCCO2)c1C	2356167972	KPPZDBUBGYHZSX-CQSZACIVSA-N	288.395	2.742	0	50	CFAA	
CC(C)Oc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1	6742875	NAQTWUNALIYNJZ-UHFFFAOYSA-N	298.342	2.825	0	50	CFAA	
Cc1nc(C)n(CCC(=O)Nc2cc(Cl)ccc2C)n1	8714390	GUFQAQYLMLZLNQ-UHFFFAOYSA-N	292.770	2.886	0	50	CFAA	
CCCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1	10445213	MXBPUWODJQRWBT-UHFFFAOYSA-N	274.364	2.664	0	50	CFAA	
CCCN(Cc1ccccc1)C(=O)Nc1nnc(C)n1C	225850822	ZJVIHPNRGPJUCC-UHFFFAOYSA-N	287.367	2.568	0	50	CFAA	
COc1ccc(F)c(-c2nc3ccccc3n2CCO)c1	65394316	APVFUMORRNTZKM-UHFFFAOYSA-N	286.306	2.843	0	50	CFAA	
COc1ccc(-c2ccc(C(N)=O)o2)cc1Cl	25757690	XPDWEUJHVGQNFY-UHFFFAOYSA-N	251.669	2.708	0	50	CFAA	
Cc1csc(-c2noc(-c3cc(C)sn3)n2)n1	346390285	NVXUSEMOUJTWBT-UHFFFAOYSA-N	264.335	2.933	0	50	CFAA	
CC(=O)Nc1ccccc1-c1nc(-c2ccco2)no1	22462791	AIPXAVBRYZDOIW-UHFFFAOYSA-N	269.260	2.955	0	50	CFAA	
CSc1ccc([C@@H](C(=O)O)N2CCCC2)cc1	37360062	HNQWCGZBTMRIND-LBPRGKRZSA-N	251.351	2.630	0	50	CFAA	
COC[C@H](C)NCc1c(C)nn(-c2ccc(F)cc2)c1C	65525545	MCKPFAGODNDEGW-NSHDSACASA-N	291.370	2.753	0	50	CFAA	
CCCCCN(CCCOC)c1ncnc2[nH]ccc12	355576954	QDCPELVREORWGK-UHFFFAOYSA-N	276.384	2.991	0	50	CFAA	
Cc1ccc(NC[C@@H]2CCCN(c3ccccn3)C2)nn1	32533084	SNIIFTHDXFTNHK-AWEZNQCLSA-N	283.379	2.509	0	50	CFAA	
N[C@@H]1CCN(Cc2ccc(C3CCCC3)s2)C1	216082133	IUTVTSJOFXNLBZ-GFCCVEGCSA-N	250.411	2.939	0	50	CFAA	
Cc1cc(C(=O)NCCc2ccc(N(C)C)cc2)cc(C)n1	215323524	FWQJOLBDEZRIJE-UHFFFAOYSA-N	297.402	2.737	0	50	CFAA	
COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cccnc1)C2	71772322	XZGSFSKEUREBBD-ZDUSSCGKSA-N	283.327	2.697	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1	216608533	GRLYGYICNXISAZ-UBHSHLNASA-N	288.347	2.936	0	50	CFAA	
CC[C@@H](C(=O)N1CCC(c2ccncc2)CC1)n1cccn1	71745796	ZLZZPKQDDQWDHN-INIZCTEOSA-N	298.390	2.635	0	50	CFAA	
O=C(N[C@H](Cc1ccccc1)C1CCCC1)[C@H]1CCNC1	157165596	FKKLKZDQRSPIDL-DLBZAZTESA-N	286.419	2.514	0	50	CFAA	
CC(C)CN1CC[C@H](CN(C)Cc2nccs2)C1	215187476	NQGAPOIIOPGDGT-CYBMUJFWSA-N	267.442	2.553	0	50	CFAA	
CCN1CCC(N2CCC[C@H](CN3CCCCC3)C2)CC1	32561770	LBGIJMJUEKQTTQ-QGZVFWFLSA-N	293.499	2.669	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1	439981378	HIUSAUPSLXMXBD-UHFFFAOYSA-N	286.243	2.680	0	50	CFAA	
COc1cc(CN2CCN(c3ccccc3)CC2)ccc1O	71930733	ZTIKBALWKAJWMF-UHFFFAOYSA-N	298.386	2.723	0	50	CFAA	
CCCc1nc(N2CCO[C@H](c3ccc(F)cc3)C2)no1	71439552	GXZKYCYHWJEFOY-ZDUSSCGKSA-N	291.326	2.739	0	50	CFAA	
CCCCc1cn(C[C@H]2CCCN(C(=O)C(C)C)C2)nn1	48200469	RMFGIJINOGLGCP-AWEZNQCLSA-N	292.427	2.515	0	50	CFAA	
Cc1ccc(O)c(-c2nc(-c3ccc(C)nn3)no2)c1	82136882	PVSJLPKHHPHYHB-UHFFFAOYSA-N	268.276	2.516	0	50	CFAA	
COc1cc(CNC(=O)N2CCCCCCC2)ccc1O	45615672	KQDKKILDCJVREV-UHFFFAOYSA-N	292.379	2.877	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)/C=C/c2cc3ccccc3o2)C1	238074418	FPRLMLVDXNQIPM-GWJCSSMESA-N	299.326	2.769	0	50	CFAA	
NCCc1ccccc1C[C@@H]1COc2ccccc2C1	91665655	XBRKAQUJCFMHSW-AWEZNQCLSA-N	267.372	2.982	0	50	CFAA	
CCCCN(C)C(=O)[C@@H](c1ccccc1C)N(C)C	91645620	AWWLHFNIOXEYSH-OAHLLOKOSA-N	262.397	2.856	0	50	CFAA	
COc1cccc2ccc(-c3ccc(N)nc3)nc12	97394379	KBEKVFJPOKZYLR-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
Cc1ncnc(NCCCN(C)C2CCCC2)c1C	91664887	CXTGCXOAZBYEFM-UHFFFAOYSA-N	262.401	2.770	0	50	CFAA	
CC[C@H](NC(=O)Cn1ccc2ccccc21)c1ccnn1C	244734639	NJJJRGLQKPHABF-AWEZNQCLSA-N	296.374	2.642	0	50	CFAA	
CCN(Cc1noc([C@H]2CCCO2)n1)Cc1ccc(C)o1	244742037	OAXDIANORVVPEN-CYBMUJFWSA-N	291.351	2.845	0	50	CFAA	
O[C@]1(Cc2ccccc2)CN2CC[C@H]1c1ccccc12	245246419	KYTWPGVHUAPLRW-FUHWJXTLSA-N	265.356	2.968	0	50	CFAA	
CC(C)c1nn(C)cc1-c1noc(CCc2ccco2)n1	293106243	UERLYRPPJJOHCG-UHFFFAOYSA-N	286.335	2.972	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@]1(C(=O)O)C[C@@H]1C(C)(C)C	601014787	IVXUABIAQWVRKV-OTYXRUKQSA-N	271.357	2.648	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@]1(C(=O)O)C[C@H]1C(C)(C)C	601014786	IVXUABIAQWVRKV-LKFCYVNXSA-N	271.357	2.648	0	50	CFAA	
CN(CCC(C)(C)O)Cc1ccc2ncccc2c1	252500796	TVMNGXXFBOBEBX-UHFFFAOYSA-N	258.365	2.828	0	50	CFAA	
Cc1cc(C)nc(NC(=O)N[C@@H](C)c2cccnc2)c1	184230203	RQJNZDKOCFSIKW-LBPRGKRZSA-N	270.336	2.976	0	50	CFAA	
Cc1cc2cccc(C(=O)NCCn3cnc(C)c3C)c2o1	825307247	QCAKHLOEUARCPV-UHFFFAOYSA-N	297.358	2.985	0	50	CFAA	
COc1ccc2ncn([C@H](C)c3ncccc3C)c(=O)c2c1	584886735	YMOOIZTVCGHVDD-GFCCVEGCSA-N	295.342	2.718	0	50	CFAA	
CCC[C@@H](Cn1cnc2cc(Cl)ccc2c1=O)N(C)C	584894466	JSFOGSPHANXCCA-LBPRGKRZSA-N	293.798	2.780	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)c1cccn1C1CC1	952975947	HJUAWYUHIKGHQO-UHFFFAOYSA-N	269.348	2.799	0	50	CFAA	
CC(C)Cc1nc([C@@H](N)CC2CCCCC2)n[nH]1	952868412	NLUHDVAPIRFVIE-LBPRGKRZSA-N	250.390	2.973	0	50	CFAA	
C[C@@H]1Cc2cc(NC(=O)c3nn(C)cc3Cl)ccc2O1	885594332	JNVOLFXFPWEMOV-MRVPVSSYSA-N	291.738	2.649	0	50	CFAA	
Brc1cnc2c(cnn2[C@@H]2CCCCO2)c1	95631092	HTQOXVPILZLCSJ-JTQLQIEISA-N	282.141	2.893	0	50	CFAA	in-vitro
Cc1cn(C)nc1NC(=O)CC1CCC(F)(F)CC1	628157594	NATXWXBCNYIBCN-UHFFFAOYSA-N	271.311	2.883	0	50	CFAA	
c1c[nH]c(C2CCN(Cc3ccc4cn[nH]c4c3)CC2)n1	271172768	DIWZWCLVXVXPPE-UHFFFAOYSA-N	281.363	2.666	0	50	CFAA	
C[C@H]1CCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)[C@@H](C)C1	170598230	LJMLEWREIYWYPL-RYUDHWBXSA-N	284.363	2.732	0	50	CFAA	
C[C@H]1C[C@H](C(=O)Nc2ccc[n+]([O-])c2)CC(C)(C)C1	585130939	GPXQAAQZBOWHQU-RYUDHWBXSA-N	262.353	2.721	0	50	CFAA	
CC(C)[C@@H]1C[C@H]1CNC(=O)NC[C@@H]1C(C)(C)C1(F)F	661275708	RDHTYFICNWNBRT-GARJFASQSA-N	274.355	2.869	0	50	CFAA	
Cc1ncc(CN(C)[C@@H](C(=O)O)c2ccccc2F)s1	573009194	VSOFABPKMGUJNE-CYBMUJFWSA-N	294.351	2.848	0	50	CFAA	
Cc1nnc(COc2ccc(F)c(C(F)(F)F)c2)n1C	190518176	PSONOMZZVLLWPR-UHFFFAOYSA-N	289.232	2.860	0	50	CFAA	
O=C(NC[C@@H]1Cc2ccccc21)Nc1ccc2c(c1)OCO2	194259753	GUPNLPQLLGIYAY-LBPRGKRZSA-N	296.326	2.877	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)N[C@@H](CC(=O)O)C2CC2)cc1	767070814	BOUALOBJMHYMIO-NHYWBVRUSA-N	289.375	2.722	0	50	CFAA	
CC(C)NC(=O)CN[C@H](C)C1(c2ccccc2)CCC1	1616035783	HJNXIQJTRUWWHT-CQSZACIVSA-N	274.408	2.611	0	50	CFAA	
Cc1cc(C(=O)O)nc(-c2ccc(OC(C)C)cc2)n1	1506402301	WELMQRQDXOYJRG-UHFFFAOYSA-N	272.304	2.937	0	50	CFAA	
Cc1nc(CCN[C@H](C)CN(C)C(C)C)sc1C	1506397714	WTDTVKBCQWTMFS-LLVKDONJSA-N	269.458	2.621	0	50	CFAA	
CCCn1nc(C)c(C=Cc2nc(C)cc(O)n2)c1C	1857530224	SQQMNCFBIAEXNG-UHFFFAOYSA-N	272.352	2.884	0	50	CFAA	
O=C1c2cccnc2CN1C[C@@H]1C[C@@H]2C=C[C@@H]1C21CC1	209819566	MKHHLQLMOKXLRO-OBJOEFQTSA-N	266.344	2.640	0	50	CFAA	
Brc1ccc(O[C@@H]2CCCNC2)cc1	14631715	OWGPKBGDUAIXRS-LLVKDONJSA-N	256.143	2.580	0	50	CFAA	in-vitro
CC1(C)CC[C@H](N2CCC(C(=O)N3CCCC3)CC2)C1	347351648	NQXKKBPIYBXVJJ-HNNXBMFYSA-N	278.440	2.900	0	50	CFAA	
O=C1NC(=O)/C(=C\c2c(F)cccc2Cl)S1	1221154	WXXWPWROXLXBGE-XBXARRHUSA-N	257.673	2.803	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1cc(=O)c3ccccc3o1)C2	1772811742	XZPWKBMGUZLMJK-PIGZYNQJSA-N	283.327	2.665	0	50	CFAA	
c1cc(-c2nccn2-c2ccc3c(c2)COC3)ccn1	1772819545	OJYVGSMIMWVFOA-UHFFFAOYSA-N	263.300	2.965	0	50	CFAA	
CC[C@@H](CC[C@H](C)O)COC(=O)c1ccccc1C(=O)O	5922944	RYPQSGURZSTFSX-RYUDHWBXSA-N	294.347	2.729	0	50	CFAA	in-man
CN1CCCN(Cc2ccc(Br)s2)CC1	19537003	FTDILKIUHMBWMA-UHFFFAOYSA-N	289.242	2.648	0	50	CFAA	
Cc1cccc(Cl)c1OCCCN1CCOCC1	19720947	OYQXGZZCMKOOAQ-UHFFFAOYSA-N	269.772	2.750	0	50	CFAA	
O=C(NCCc1c[nH]c2ccccc12)c1ccccn1	615405	GACNYZFBTRNWNF-UHFFFAOYSA-N	265.316	2.535	0	50	CFAA	
O=C(NCc1coc(-c2ccccc2)n1)N1CC[C@@H](F)C1	335193131	UCOKLGXHIRMWAJ-GFCCVEGCSA-N	289.310	2.595	0	50	CFAA	
Cc1ccc(-c2cc(=NC(=O)Nc3nccs3)[nH][nH]2)o1	340246060	HOQLOFIHSLCMBY-UHFFFAOYSA-N	289.320	2.501	0	50	CFAA	
Cc1ccc(CN2CCc3cc(C(=O)O)ccc3C2)o1	901669424	QZEXRASJIQZASJ-UHFFFAOYSA-N	271.316	2.845	0	50	CFAA	
Cc1cnc([C@H](C)N2CCC(c3ncco3)CC2)o1	825249000	KIWVFQDHUZSEDQ-NSHDSACASA-N	261.325	2.912	0	50	CFAA	
CC1(C)CN(C(=O)NCCc2ccc3ncccc3c2)C1	924613223	BAVIJHVRFDSLTR-UHFFFAOYSA-N	283.375	2.829	0	50	CFAA	
CCO[C@H](c1noc(CCn2cccn2)n1)C1CCCC1	864097357	UGTDKKCRPGTQDX-AWEZNQCLSA-N	290.367	2.777	0	50	CFAA	
Cc1nc(N[C@H](C)c2nc[nH]n2)cc(SC(C)C)n1	1875275752	HNRZLCIXRSJLDZ-MRVPVSSYSA-N	278.385	2.577	0	50	CFAA	
Cc1cc(NC(=O)NCc2ccnc(C3CC3)c2)on1	1875258692	ZZMBESWXUYFXEP-UHFFFAOYSA-N	272.308	2.577	0	50	CFAA	
Cc1noc2ncnc(N[C@@H](C)c3cc4n(n3)CCCC4)c12	1875287067	UFRRUVDDWFZMEK-VIFPVBQESA-N	298.350	2.632	0	50	CFAA	
Cc1ccc([C@@H]2C[C@@H]2NC(=O)CCCC(=O)O)cc1C	1875365255	UWPRQWVUWCMJMR-KBPBESRZSA-N	275.348	2.530	0	50	CFAA	
O=C(CCC(=O)c1cccnc1)O[C@@H]1C[C@H]2CC[C@H]1C2	888099319	GTZADSQPBINGRZ-SLEUVZQESA-N	273.332	2.776	0	50	CFAA	
Cc1cc(CO)cc(C)c1CNc1ncnc2c1CCC2	895742329	BNTMLLKNPRIDBO-UHFFFAOYSA-N	283.375	2.687	0	50	CFAA	
CCN1CCN(Cc2ccc(SC)cc2)CC1	19536715	CBLMAONDJMMIRM-UHFFFAOYSA-N	250.411	2.546	0	50	CFAA	
CO[C@H]1CCCN(CCOc2ccc(Cl)cc2)C1	20867931	DFNLEDKRPDALNQ-AWEZNQCLSA-N	269.772	2.830	0	50	CFAA	
CN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)c1ccoc1	174938156	RKTHXIPULPBSQI-MRXNPFEDSA-N	298.386	2.874	0	50	CFAA	
N[C@H]1CC[C@@H](C(F)(F)F)N(C(=O)CC2CCCCC2)C1	379023465	BQPLLVAIUGRVFM-RYUDHWBXSA-N	292.345	2.837	0	50	CFAA	
Cc1cc(S(=O)(=O)Nc2cccnc2C2CC2)c(C)o1	903681666	LNFOPDTUXAXXQG-UHFFFAOYSA-N	292.360	2.970	0	50	CFAA	
CC(=O)N1N=C2CC(C)(C)OC[C@@H]2[C@H]1c1ccccc1	52565	QLLDOMZBHXIMGG-DZGCQCFKSA-N	272.348	2.761	0	50	CFAA	
CC(C)(Br)C(=O)Nc1ccc2c(c1)OCO2	336598	TXTWHKCKNPEBHN-UHFFFAOYSA-N	286.125	2.527	0	50	CFAA	
COc1ccccc1C(=O)[C@H](O)c1ccccc1OC	86603	CKZXADVHFFKWKQ-OAHLLOKOSA-N	272.300	2.620	0	50	CFAA	biogenic
CCOc1ccccc1NC(=O)[C@@H]1COc2ccccc2O1	130534	XJRXUQAPJREHOO-INIZCTEOSA-N	299.326	2.864	0	50	CFAA	
CCN(CC)C(=O)c1sc(N)c(C(=O)OC(C)C)c1C	368994	DTTKSMRPORHRTD-UHFFFAOYSA-N	298.408	2.686	0	50	CFAA	
CC(C)c1cc(OC(=O)N(C)C)ccc1N(C)C	400059	WVSBRXWCNZMYFA-UHFFFAOYSA-N	250.342	2.936	0	50	CFAA	
COCc1nocc1C(=O)N[C@H](C)c1ccc(F)cc1F	340874322	FBPPTWZBMPSSQI-MRVPVSSYSA-N	296.273	2.590	0	50	CFAA	
O=C1CSC(Nc2cccc(C(F)(F)F)c2)=N1	1142118	CRWZRQBAORPLIN-UHFFFAOYSA-N	260.240	2.747	0	50	CFAA	
CCc1nc(O)ccc1C(=O)N[C@H](CC)c1cc(C)ccn1	2356168391	BDAYUMPVDXXVNU-CQSZACIVSA-N	299.374	2.934	0	50	CFAA	
C[C@H]1CCc2c(sc(N)c2C(=O)NCc2ccco2)C1	2558527	JRKAOXFJRBMVPB-VIFPVBQESA-N	290.388	2.978	0	50	CFAA	
O=C(O)c1cc(Br)ccc1OC(F)F	2521255	OWVVZPMQHORKEA-UHFFFAOYSA-N	267.025	2.749	0	50	CFAA	
COc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1	3819044	NVDRMQSURAQWNN-UHFFFAOYSA-N	263.322	2.680	0	50	CFAA	
COC(=O)c1cc2c(OC)ccc(Br)c2[nH]1	4235089	XTTAVMSLGSKAMR-UHFFFAOYSA-N	284.109	2.726	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN(Cc2ccco2)CC1	101179474	MPUJOCXZNNCUCE-JYJNAYRXSA-N	272.392	2.609	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1cccc(C(=O)OC)c1	9384890	FUARYSCKAAPQAZ-UHFFFAOYSA-N	288.303	2.584	0	50	CFAA	
CN(Cc1ccoc1)C(=O)CCN1CCCCCCC1	63868908	JZHPMXLZZKHBJP-UHFFFAOYSA-N	278.396	2.894	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)[C@@H](C)c2ccnn2C)C1	421463915	WUOGVXHIPXIKII-STQMWFEESA-N	295.452	2.658	0	50	CFAA	
CCC(=O)c1ccccc1OCCN1C[C@H](C)O[C@@H](C)C1	20639286	YYHPOBZNOJGLHZ-KBPBESRZSA-N	291.391	2.767	0	50	CFAA	
Cc1onc(C(=O)O)c1COc1ccc(F)cc1F	20315272	IVMJVAIGXCSTDY-UHFFFAOYSA-N	269.203	2.538	0	50	CFAA	
CCC[C@@H](C(=O)N1Cc2cnc(CC)nc2C1)n1cccc1	67983360	XNXQYYOSKNEQLV-HNNXBMFYSA-N	298.390	2.724	0	50	CFAA	
Cn1nc(C(F)(F)F)c(CO)c1Oc1ccccc1	169409	TVYDMZWMEOZWHY-UHFFFAOYSA-N	272.226	2.724	0	50	CFAA	
O=C1c2ccncc2C(=O)N1c1cccc(Cl)c1	1433013	ZKUMGVLUSYTOMC-UHFFFAOYSA-N	258.664	2.536	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2cc(N(C)C)nc(N)n2)cc1	215515135	CIYHUXBRLPJMQZ-NSHDSACASA-N	286.379	2.889	0	50	CFAA	
C[C@H]1CN(c2nc3ccccc3o2)C[C@]2(CCCOC2)O1	253431355	RGAVNBIOVNHLHD-LRDDRELGSA-N	288.347	2.602	0	50	CFAA	
Cn1c(C2CCN(C[C@H]3CCOC3)CC2)nc2ccccc21	216059973	ZALGEIMEKSFRLD-CQSZACIVSA-N	299.418	2.789	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CN[C@H]1C[C@H](C)O[C@H](C)C1	328635983	VFWXXSQGNUZEHP-XLWJZTARSA-N	255.402	2.593	0	50	CFAA	
Cc1nc2cc(CC[C@@H]3CCS(=O)(=O)C3)ccc2s1	77285878	KUVIMHWXGVIGSQ-GFCCVEGCSA-N	295.429	2.972	0	50	CFAA	
CC(C)n1ccc(C(=O)Nc2cnn([C@@H](C)C3CC3)c2)n1	490970293	NYOCBGQFJUEOLG-NSHDSACASA-N	287.367	2.884	0	50	CFAA	
CSCCCNC(=O)c1c(C)c2ccccc2n1C	216026014	IIFIRCGLRRNEQJ-UHFFFAOYSA-N	276.405	2.970	0	50	CFAA	
CCc1ncc(C(=O)N2CCCC[C@H]2CCC(=O)O)s1	237065845	NRAGPADSSIYUNI-JTQLQIEISA-N	296.392	2.565	0	50	CFAA	
C[C@H]1C[C@@H](c2cccc(F)c2)N(CCC(=O)O)C1	237543249	WYFZKBIDUWYQAQ-GWCFXTLKSA-N	251.301	2.683	0	50	CFAA	
O=C(CCCOc1ccccc1)NC[C@H]1CCCCO1	139755771	DUDSXBJMBRRCDK-OAHLLOKOSA-N	277.364	2.531	0	50	CFAA	
Cc1nn(C)cc1[C@H](C)NC(=O)c1occc1C(C)C	284043606	QBLMTDZILDQEID-JTQLQIEISA-N	275.352	2.936	0	50	CFAA	
CC(=O)c1ccccc1C(=O)NCc1ncc(C)c(O)c1C	220089626	FPEMFRLEQAAJID-UHFFFAOYSA-N	298.342	2.537	0	50	CFAA	
Cc1ccc(CNC(=O)CSCCN2CCCC2)s1	222583696	LPYTWYUSIRNSMK-UHFFFAOYSA-N	298.477	2.502	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCC[C@@H]2C(F)(F)F)n(C)n1	82086527	IQUMIJCJCILOAP-LLVKDONJSA-N	289.301	2.710	0	50	CFAA	
Cc1cc(C)c(CC(=O)NC2(C(=O)O)CCCC2)c(C)c1	190576248	HNVAJKDDNUFOSA-UHFFFAOYSA-N	289.375	2.668	0	50	CFAA	
CCc1nc(NC(=O)N(C)C2CCCCCC2)nn1C	48218417	WBHDGUWVVQRIEW-UHFFFAOYSA-N	279.388	2.564	0	50	CFAA	
CC(C)c1nc(CCNC(=O)CCC(C)(C)C)no1	426493133	YIQRVKVCGQODKP-UHFFFAOYSA-N	267.373	2.678	0	50	CFAA	
c1ccc(CO[C@H]2CCCN(c3ncccn3)C2)cc1	91547653	RULFPIPKWXROAK-HNNXBMFYSA-N	269.348	2.662	0	50	CFAA	
Cc1nc(NC[C@H](O)c2cccs2)c2cccnc2n1	95391406	JLDSSGARSCQTAF-NSHDSACASA-N	286.360	2.540	0	50	CFAA	
CC(C)(C)n1cc(NC(=O)NCC2CCC2)cn1	180919000	FWHZDXKKBUEISX-UHFFFAOYSA-N	250.346	2.560	0	50	CFAA	
O=S1(=O)CC[C@@H](c2csc(C3CCCC3)n2)C1	295360540	OOHHCVJAGNIUHU-SNVBAGLBSA-N	271.407	2.703	0	50	CFAA	
C[C@H]1CN(C(=O)CC2CCC(C(C)(C)C)CC2)CC(=O)N1	622648587	ZMECOWCHOGEHCX-HSBZDZAISA-N	294.439	2.576	0	50	CFAA	
c1ccc(-c2cc3c(N4CCCC4)nccn3n2)cc1	263618093	REQSLFXSKKQBKX-UHFFFAOYSA-N	264.332	2.997	0	50	CFAA	
C[C@@H](C(=O)O)n1cc(-c2cccc3c2OC(F)(F)O3)cn1	534662708	DYZFEIDGTITRCB-ZETCQYMHSA-N	296.229	2.517	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2CC(C)C)o1	184771839	NFOZTYOROGVXQR-GXTWGEPZSA-N	265.353	2.912	0	50	CFAA	
COc1ccc(NC(=O)N(C)C[C@H]2CCCCO2)c(F)c1	299778064	DDGLWSDETMUVOJ-GFCCVEGCSA-N	296.342	2.867	0	50	CFAA	
CCCNc1ccccc1C(=O)N1CC[C@@H](C(C)(C)O)C1	584897498	ZEJVZRKGGUKVMR-CYBMUJFWSA-N	290.407	2.742	0	50	CFAA	
c1ccc(CCCN2CCC3(CCNCC3)C2)cc1	67742427	LHPRONYAFGUAMR-UHFFFAOYSA-N	258.409	2.695	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1cncc(F)c1	952873793	OKZYDACPZBSIFC-CQSZACIVSA-N	273.311	2.839	0	50	CFAA	
CCSCCNC(=O)Nc1cccc(C(C)=O)c1	95522439	RHCKBWGQIYLYHL-UHFFFAOYSA-N	266.366	2.764	0	50	CFAA	
CCc1noc(C)c1NC(=O)[C@@H]1CCCO[C@H]1CC	408474592	GDSISTAQSILXFL-PWSUYJOCSA-N	266.341	2.689	0	50	CFAA	
CSc1ccc(NC(=O)N2CCC[C@H]2C)nc1	273120475	QJVMOABDODUQIX-SECBINFHSA-N	251.355	2.820	0	50	CFAA	
C=C[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169746256	OVOIHGSHJGMSMZ-UHFFFAOYSA-N	286.450	2.882	0	50	CFAA	in-vitro
CS(=O)(=O)Cc1ccccc1NC[C@H]1C[C@@H]2C[C@@H]2C1	585097960	DIYIJQHWVBLNGH-UBSAEIQESA-N	279.405	2.689	0	50	CFAA	
CCC1(CNS(=O)(=O)c2ccc(C(F)F)o2)CC1	585115273	UENSYVZLAOCFJF-UHFFFAOYSA-N	279.308	2.686	0	50	CFAA	
CC(=O)Nc1ccc(C)cc1OCc1cccnc1	193617453	RVJJIYOTGAVKCT-UHFFFAOYSA-N	256.305	2.927	0	50	CFAA	
COc1ccccc1-n1ncc(C(=O)NC2CCCC2)c1C	194630437	ZRRNUBZIEDZZSL-UHFFFAOYSA-N	299.374	2.862	0	50	CFAA	
Cc1c(C(=O)NC[C@@H](c2cccnc2)C(C)C)ccn1C	195302456	INMNZOSCSKRDEU-MRXNPFEDSA-N	285.391	2.898	0	50	CFAA	
CN(Cc1oc(-c2ccccc2)nc1C(=O)O)CC1CC1	570575116	KNDKTCMPXMMJHR-UHFFFAOYSA-N	286.331	2.882	0	50	CFAA	
Cc1ccccc1NC(=O)N(C)C1CCN(C)CC1	4820432	SMMLIHVQHLIAEC-UHFFFAOYSA-N	261.369	2.553	0	50	CFAA	
CCOC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2)o1	6154492	XQMRBXWUWQFGGY-PKNBQFBNSA-N	299.326	2.639	0	50	CFAA	
CCn1nc(CC(C)C)cc1C(=O)N1C[C@@H]2C[C@]2(C)C1	1772806112	UAUINYTUVZGFDO-BLLLJJGKSA-N	275.396	2.584	0	50	CFAA	
CSCCNC(=O)CSc1ccc(Cl)cc1	5051666	PEKRTSNGFVBCCO-UHFFFAOYSA-N	275.826	2.911	0	50	CFAA	
O=C(/C=C/c1cccs1)N1CCN(c2ccccn2)CC1	551083	IWIMMZBMIRHNEH-VOTSOKGWSA-N	299.399	2.505	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@@H]3Cc4ccccc4[C@H]32)cn1	626203491	JOTUBGUXWXOADY-BZUAXINKSA-N	264.328	2.914	0	50	CFAA	
C[C@@](CO)(CNC(=O)CC1CCC1)Cc1ccccc1	252502148	UMYXIXQSPIJLQK-KRWDZBQOSA-N	275.392	2.534	0	50	CFAA	
Cc1cc2ncc(C(=O)N3C[C@@H](C)CC[C@H]3C)c(C)n2n1	266456846	GCQCSHLRVCLCSM-CMPLNLGQSA-N	286.379	2.607	0	50	CFAA	
Cc1ccccc1[C@@H](C)CC(=O)Nc1cc(C(=O)O)[nH]n1	902673329	RTISYONFURUZRX-JTQLQIEISA-N	287.319	2.549	0	50	CFAA	
O=C(O)c1ccc2c(c1)C(=O)Nc1ccccc1O2	1857783723	VXELVVFSGGPMPS-UHFFFAOYSA-N	255.229	2.743	0	50	CFAA	
CC1(C)CCC(C)(NC(=O)c2coc(CN)c2)CC1	877034177	AQMRTZQGCXCNCB-UHFFFAOYSA-N	264.369	2.827	0	50	CFAA	
Cc1cc(N[C@H](C(N)=O)c2ccccc2)nc(C2CCC2)n1	891649613	WDZPBDOLKOWBNE-HNNXBMFYSA-N	296.374	2.691	0	50	CFAA	
COC(=O)c1cnn(-c2cccc(Cl)n2)c1C1CC1	38537327	NJRVEUOGPKCDEZ-UHFFFAOYSA-N	277.711	2.585	0	50	CFAA	in-vitro
CC[C@H](C)[C@@H](CO)N[C@H](C)Cc1ccccc1F	32598357	JGTSOQPIOLOPRK-YWPYICTPSA-N	253.361	2.753	0	50	CFAA	
Clc1ccc(CNc2ncc(Br)cn2)nc1	302029755	RPLFGKRFGDZZPN-UHFFFAOYSA-N	299.559	2.900	0	50	CFAA	
CC(C)(C)c1nnc(N[C@@H]2COc3ccccc32)o1	95382019	PCQGUTJGJUJIEC-SNVBAGLBSA-N	259.309	2.913	0	50	CFAA	
C[C@@H](c1nnc2n1Cc1ccccc1CC2)N1CCCC1	2100540288	HMCYZNZVDBGWBJ-ZDUSSCGKSA-N	282.391	2.582	0	50	CFAA	
CO[C@@H]1CC[C@@H](C)N(c2cc(Cl)c3cnn(C)c3n2)C1	894940828	WSEQQKWEZOUYTP-NXEZZACHSA-N	294.786	2.625	0	50	CFAA	
COc1ccc(C[C@@H](CN)CO)cc1-c1ccccc1F	899319551	LORZNKJMSKWSRQ-ZDUSSCGKSA-N	289.350	2.611	0	50	CFAA	
NC(=O)CSc1nc2ccccc2n1-c1ccccc1	287188	ZTUGRDYPJSYGCJ-UHFFFAOYSA-N	283.356	2.603	0	50	CFAA	
COc1c(Cl)cccc1NC(=O)N1C[C@@H](C)O[C@H](C)C1	397275	YIMFMVDDKSPKCF-NXEZZACHSA-N	298.770	2.990	0	50	CFAA	
CC(C)=C(NC(=O)c1ccccc1)C(=O)N1CCCCC1	438082	YXRLLXRTFHSVEJ-UHFFFAOYSA-N	286.375	2.723	0	50	CFAA	
COc1cccc(-n2cnc3sc(C)cc3c2=O)c1	477034	AHVWYBKPFASMTI-UHFFFAOYSA-N	272.329	2.764	0	50	CFAA	
Cc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1	509181	GSISXRVKAKLETH-UHFFFAOYSA-N	295.323	2.800	0	50	CFAA	
O=C(Cc1cccs1)Nc1nnc(C2CC2)s1	1054501	KTGZZZLHYVIXJE-UHFFFAOYSA-N	265.363	2.658	0	50	CFAA	
CC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1	4842576	FGCYMNRLQUGTLC-UHFFFAOYSA-N	253.261	2.848	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)Nc2cccnc2)c1	4933078	APGOHKBWYNIEJB-GFCCVEGCSA-N	256.305	2.796	0	50	CFAA	
Cc1ccc(-c2noc3nc(C)n(C)c(=O)c23)c(C)c1	6743029	ZIIMGORLLNWNMD-UHFFFAOYSA-N	269.304	2.514	0	50	CFAA	
c1ccc(CN(Cc2ccccc2)[C@H]2[C@@H]3CNC[C@@H]32)cc1	100059515	KDGSINLHKLATBU-BWTSREIZSA-N	278.399	2.907	0	50	CFAA	
COc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1OC	8548827	SINRUSNOAKHKLH-UHFFFAOYSA-N	286.331	2.968	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C=O	222211188	MTIKMGKDLPPBEQ-TUAOUCFPSA-N	253.342	2.754	0	50	CFAA	
Cc1nn(-c2cccc(F)c2)cc1C(=O)N(C)CC1CC1	411505616	GUQIPWCICAGZKT-UHFFFAOYSA-N	287.338	2.802	0	50	CFAA	
Cc1cc(C)cc(N2C[C@@H](C(=O)NC(C)(C)C)CC2=O)c1	9197733	GOUYZWQDZJXHMA-ZDUSSCGKSA-N	288.391	2.571	0	50	CFAA	
Cc1ncsc1-c1nc(-c2cncs2)no1	225553850	LLAYJFGYBKHJMH-UHFFFAOYSA-N	250.308	2.625	0	50	CFAA	
CCCN(Cc1ccc(OC)cc1)C(=O)C1(COC)CC1	55060918	JGSLOZVBUJIWOP-UHFFFAOYSA-N	291.391	2.860	0	50	CFAA	
Cc1[nH]c(-c2ccccc2)nc1CN1CCCOCC1	20455755	QKMFXBREWZSGIQ-UHFFFAOYSA-N	271.364	2.607	0	50	CFAA	
CCOC(=O)[C@@]1(CCCc2ccccc2)CCCNC1	67879358	KHMUPZPLNLZPJC-KRWDZBQOSA-N	275.392	2.942	0	50	CFAA	
Cc1ccoc1[C@@H](C)N[C@H](C(N)=O)c1ccc(F)cc1	134868518	OZALYYSKRLDMLF-MFKMUULPSA-N	276.311	2.604	0	50	CFAA	
CCC(=O)OCC(=O)c1ccc(Br)cc1	22014491	UYFWVJLISVTMTK-UHFFFAOYSA-N	271.110	2.585	0	50	CFAA	
NC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2F)c1	37982013	SAPWLEBIFNCSMO-UHFFFAOYSA-N	292.697	2.830	0	50	CFAA	
CCc1nc(N[C@@H](C)c2ncccc2C)c2cnn(C)c2n1	72140080	YUSCAMJKGDCUEK-NSHDSACASA-N	296.378	2.802	0	50	CFAA	
CCCc1oncc1C(=O)N1C[C@H]2CC=CC[C@H]2C1	71758917	NFYGJVGIGOHICY-TXEJJXNPSA-N	260.337	2.665	0	50	CFAA	
COc1ccc2cccc(OC[C@@H](O)CNC(C)C)c2c1	35645047	SHLYYDPCAGPWOZ-AWEZNQCLSA-N	289.375	2.586	0	50	CFAA	in-vitro
CCn1ncnc1CN(C)Cc1cc(-c2ccccc2)on1	216111764	KOAHKVTUWUFABX-UHFFFAOYSA-N	297.362	2.585	0	50	CFAA	
O[C@@H]1C[C@H](c2ccc(F)cc2)N(c2ncc(Cl)cn2)C1	253395528	VELPUGWKIZQOCM-CHWSQXEVSA-N	293.729	2.581	0	50	CFAA	
Cc1ccnc2ccc(C(=O)N(C)C[C@H]3CCCN3C)cc12	335601718	YIGYYQQDPBWUOB-OAHLLOKOSA-N	297.402	2.709	0	50	CFAA	
O[C@H]1CCN(C[C@@H]2CCC3(CCCC3)O2)C12CCCC2	336503039	REOWJTMSEPVRKQ-GJZGRUSLSA-N	279.424	2.858	0	50	CFAA	
COC(=O)C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	34143664	QNLBBFLTUQDDIB-CYBMUJFWSA-N	293.363	2.686	0	50	CFAA	
Cc1nnccc1C(=O)N1CCS[C@@H](c2ccccc2)C1	372235744	DVPCIDFTZPJJHQ-OAHLLOKOSA-N	299.399	2.715	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)C(=O)c1ccc2cc[nH]c2c1	220193819	QYISSZZQABVVKO-LBPRGKRZSA-N	294.358	2.661	0	50	CFAA	
Cc1ccc(-c2ccc(CN3CCC[C@H]3C(N)=O)cc2)o1	222821990	QDZAPWJJQDEEOX-HNNXBMFYSA-N	284.359	2.705	0	50	CFAA	
Cc1cnn(CCN[C@H](C)c2ncc(C(C)(C)C)o2)c1	175198767	FCYJFHBVDPEZBW-GFCCVEGCSA-N	276.384	2.828	0	50	CFAA	
CC1(C)CN(c2cc(O)ncn2)C[C@H]1c1ccccc1	426494323	FYNMDYMXIRPTDX-ZDUSSCGKSA-N	269.348	2.812	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)[C@@H]1C	239377528	OBMQZIBNDRYDNT-KSTCHIGDSA-N	281.396	2.818	0	50	CFAA	
COc1ccnc(Br)c1C(F)(F)F	238381871	XILZTAGIZNQALW-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
CCCCn1ncnc1CN(C)Cc1ccccc1F	91452256	YOLQOYDLDFYQGG-UHFFFAOYSA-N	276.359	2.849	0	50	CFAA	
CCc1noc([C@@H]2CCC(=O)N(CCc3ccccc3)C2)n1	91848945	IMVKWOOVDZROMZ-CQSZACIVSA-N	299.374	2.581	0	50	CFAA	
C[C@@H]1CCCCN1CCN(C)Cc1cncn1C1CC1	252494842	OGJGMRBZADGORH-CQSZACIVSA-N	276.428	2.524	0	50	CFAA	
CCOCCC(=O)N[C@H](C)c1ccc(OCC)c(F)c1	534675329	UFRREBXIOGJLIT-LLVKDONJSA-N	283.343	2.828	0	50	CFAA	
CCCn1ccn2nc(-c3ccccc3)cc2c1=O	263617610	OSFMFEUTFNEOOJ-UHFFFAOYSA-N	253.305	2.573	0	50	CFAA	
CCc1nc2c(C)cc(Br)cn2c1N	129811348	IZBBVMQMPYRALL-UHFFFAOYSA-N	254.131	2.550	0	50	CFAA	
Cc1ccc(O)cc1C(=O)NCc1cc(C(C)(C)C)n[nH]1	299761895	BFVWYKWMJNGGOA-UHFFFAOYSA-N	287.363	2.651	0	50	CFAA	
CC/C(C)=C/CCN(C)C[C@@H]1CC(=O)N(CC)C1	670469958	LMXGTPJBUWNXIN-CZAWJFPGSA-N	252.402	2.533	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)NCc1cnc(C)c(C)c1	584896406	CJPSITDIXBPJBB-UHFFFAOYSA-N	289.301	2.792	0	50	CFAA	
C=CC(=O)Nc1ccccc1Sc1ncccn1	1356523387	SOPGZJBBHYDNNT-UHFFFAOYSA-N	257.318	2.752	0	50	CFAA	
CCC(=O)N1CCC(CNC(=O)C2CCCCCC2)CC1	948585178	IKBAOWQWHMXTGC-UHFFFAOYSA-N	294.439	2.722	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1cncc(F)c1	952873791	OKZYDACPZBSIFC-AWEZNQCLSA-N	273.311	2.839	0	50	CFAA	
Clc1cc(Br)cc(N2CCOCC2)c1	65337454	QIPUQUIHTVGPOO-UHFFFAOYSA-N	276.561	2.939	0	50	CFAA	in-vitro
Cc1nc(N[C@@H](C)Cc2cc(C)[nH]n2)cc(C(F)(F)F)n1	1548453233	RTFKLDFXMUFJIQ-ZETCQYMHSA-N	299.300	2.878	0	50	CFAA	
c1cc(-c2cc(CN3CCO[C@H]4CCCC[C@@H]43)on2)ccn1	1565517062	QAJJDRGUZCGLQS-IRXDYDNUSA-N	299.374	2.880	0	50	CFAA	
C[C@H]1CC(C)(C)N(C(=O)CCn2ccnn2)c2ccccc21	272263070	JLPJAQKUMKKZDP-ZDUSSCGKSA-N	298.390	2.987	0	50	CFAA	
Cc1oc2ncnc(NC(=O)[C@@H]3C[C@@H]3C3CC3)c2c1C	170024172	URIVPZQYQMBGAX-GHMZBOCLSA-N	271.320	2.824	0	50	CFAA	
COc1ccc(COCCCNc2ncc(C)cn2)cc1	170590958	BYRVWNJBTYEYIR-UHFFFAOYSA-N	287.363	2.812	0	50	CFAA	
Cc1occc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	188677224	UILHAFRBMDKZMC-YPMHNXCESA-N	265.353	2.769	0	50	CFAA	
Cc1nc([C@H]2CCCN(CC3(C(=O)O)CC3)C2)sc1C	652407427	SKDDWDQRVMCIBY-LBPRGKRZSA-N	294.420	2.804	0	50	CFAA	
CSCCCCc1nc([C@@H](C)c2cnccn2)no1	599196158	YMKHJBKOLRAOCX-JTQLQIEISA-N	278.381	2.697	0	50	CFAA	
Cc1c(C(=O)N2C[C@H](C)C(=O)Nc3ccccc32)ccn1C	753012969	NPDPCYPPWIECLO-NSHDSACASA-N	297.358	2.569	0	50	CFAA	
Cc1cccc(N2CCN(CC3CCC3)[C@H](C)C2)n1	1875264817	LSWDQYZDEIQIIP-CQSZACIVSA-N	259.397	2.701	0	50	CFAA	
CN(CCN(C)C1CCCC1)c1ccncc1F	1506418608	TWTWGRDSHORCNS-UHFFFAOYSA-N	251.349	2.531	0	50	CFAA	
c1cnc(-c2noc(C[C@@H]3C[C@H]4CC[C@H]3C4)n2)cn1	110672782	FALBEHURFJYDIX-DCAQKATOSA-N	256.309	2.505	0	50	CFAA	
CC[C@@H](C)n1[nH]c(=NC(=O)c2scnc2C)cc1C	330684442	KCEGXMJNROCRJH-MRVPVSSYSA-N	278.381	2.602	0	50	CFAA	
Cc1cc2nc(Cn3nnc4ccccc43)[nH]c2cc1C	5926896	QXRZVQITGLRCHT-UHFFFAOYSA-N	277.331	2.973	0	50	CFAA	
CC(C)CNS(=O)(=O)Cc1c(F)cccc1Cl	12382295	KIZAEVDZMJUWMO-UHFFFAOYSA-N	279.764	2.555	0	50	CFAA	
CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1	15465801	KIKDMZWXCWLSDE-UONOGXRCSA-N	288.391	2.571	0	50	CFAA	
O=C1CC(c2ccccc2O)=NN1c1ccccc1	167722371	TVPSUYBGLNBOAN-UHFFFAOYSA-N	252.273	2.533	0	50	CFAA	
COc1ccc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)cn1	1857674919	CWGDDHLJIISIDS-SCRDCRAPSA-N	274.364	2.646	0	50	CFAA	
O=C1N(Cc2cccc(F)c2)c2ccccc2[C@]12CCNC2	1875243236	XXLMSFSXMLVZFK-GOSISDBHSA-N	296.345	2.604	0	50	CFAA	
O=C(c1cccc(O)c1)N1CCc2ccccc2C1	19839862	BFXJXSCXRCMOGV-UHFFFAOYSA-N	253.301	2.591	0	50	CFAA	in-vitro
CCN(CC)CCOc1ccc(C(C)=O)cc1OC	4870293	FZQKZFFNOYQGMP-UHFFFAOYSA-N	265.353	2.618	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)ccc1C)[C@@H](CC)CO	1875382286	XDUZVGMVBIRRCZ-HNNXBMFYSA-N	261.365	2.589	0	50	CFAA	
Cc1nc2ccc(OC[C@H]3C[N@@]3CC(C)C)cc2o1	1875378904	KWPPZDVBFZOUAN-SJKOYZFVSA-N	260.337	2.855	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@@H]1NCc1noc2c1COCC2	1775985171	PGADNXKHINFUFK-GMXABZIVSA-N	276.380	2.662	0	50	CFAA	
N[C@H]1CCCN(C(=O)c2cc3ccccc3s2)CC1	72140307	XUFAVENNORUEPY-LBPRGKRZSA-N	274.389	2.855	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@@H]2CC23CCOCC3)c1	363597252	LTXBZQGYAAJIFR-AWEZNQCLSA-N	273.332	2.644	0	50	CFAA	
OC[C@H](Cc1ccccc1)N[C@@H]1CC2CCC1CC2	382171569	WIADRILNSXNAKS-SJJHQCBESA-N	259.393	2.758	0	50	CFAA	
CCCN1CCC[C@@H](NCc2ccc(CC)cn2)C1	952978794	FKUMBQZLWPYPQQ-MRXNPFEDSA-N	261.413	2.608	0	50	CFAA	
O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H]1C2C[C@@H]3C1[C@@H]3C2	2325842581	BDKWMYXUWSQOLP-VSPZKWJRSA-N	274.408	2.766	0	50	CFAA	
O=C(OCc1cnsn1)c1c[nH]c2cccc(F)c12	2325875007	DBULBUYXUCZADB-UHFFFAOYSA-N	277.280	2.516	0	50	CFAA	
CCc1ccccc1NC1=NS(=O)(=O)c2ccccc21	62761	JCQMGFOJIWERFA-UHFFFAOYSA-N	286.356	2.810	0	50	CFAA	
COCC(=O)Nc1nc(-c2ccccc2)c(C)s1	149493	XXNXQVBFSXCPIQ-UHFFFAOYSA-N	262.334	2.703	0	50	CFAA	
CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1	234935	AMSGNEDETWXMSF-UHFFFAOYSA-N	259.305	2.997	0	50	CFAA	
CCc1c(C)sc(NC(=O)c2ccoc2C)c1C(N)=O	433861	VALPCZQLSVAUBX-UHFFFAOYSA-N	292.360	2.872	0	50	CFAA	
Cc1cc(F)c(F)c(C(=O)NC[C@H]2CCCO2)c1Cl	466698	NTFTZGXJQSSNRN-MRVPVSSYSA-N	289.709	2.835	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1	483448	IUOVROCELBMJTJ-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
COc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1	2522122	KABDVMIQQQDCGP-UHFFFAOYSA-N	286.209	2.598	0	50	CFAA	
COc1cc(-c2cccc(N(C)C)c2)c(=N)[nH]c1C	2356166487	ZPEHSJQWMIRQSQ-UHFFFAOYSA-N	257.337	2.544	0	50	CFAA	
O=C(Nc1ccccc1)c1c(O)c2ccccc2oc1=O	2876112	KDCNDSOTCXDFJC-UHFFFAOYSA-N	281.267	2.751	0	50	CFAA	
CCc1ccc(OCC(=O)NCc2ccccc2)cc1	3958830	MWYFEVHIJIOZMP-UHFFFAOYSA-N	269.344	2.944	0	50	CFAA	
CCC(=O)N1C(=O)C2(Nc3ccccc3N2)c2ccccc21	4757630	VUASZELONJQIFD-UHFFFAOYSA-N	293.326	2.660	0	50	CFAA	
CC1(C)[C@H](C(=O)Nc2ccccc2O)CC[C@]1(C)C(=O)O	4906900	UAGPWYKSZXTIMQ-MGPLVRAMSA-N	291.347	2.858	0	50	CFAA	
Cc1cnnn1-c1ccc(C(=O)Nc2cccc(F)c2)cc1	8843793	POBKTFBOTFCAPD-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	9234796	OQZUQIGVQGMEBG-QWRGUYRKSA-N	294.782	2.608	0	50	CFAA	
CCCCc1nnc2sc(-c3ccncc3)nn12	9531131	RVJBSSLPFOKUIF-UHFFFAOYSA-N	259.338	2.590	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)[C@@H](C)CCc2ccccc2F)C1	133143977	DBRWICTUWIJLGZ-DZGCQCFKSA-N	292.398	2.605	0	50	CFAA	
CCc1nnc(NC(=O)c2cccn2C(C)C)s1	133461986	QYFKMPWDBXKBBM-UHFFFAOYSA-N	264.354	2.735	0	50	CFAA	
Cc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C)c(C)c1	23471808	RUNNMQWVTBLAMJ-RDJZCZTQSA-N	258.409	2.972	0	50	CFAA	
CC(=O)c1cc(I)ccc1F	36533751	PAAFYGBEQFBNDA-UHFFFAOYSA-N	264.037	2.633	0	50	CFAA	in-vitro
c1ccc(Cc2n[nH]c(-c3cnn4ccccc34)n2)cc1	65419377	FEGSTEIVSORCNN-UHFFFAOYSA-N	275.315	2.710	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC3(CCOCC3)C2)no1	252551893	UKAATXMTSYALKJ-UHFFFAOYSA-N	292.379	2.831	0	50	CFAA	
Cn1nc(C(=O)N2CCc3ccccc32)cc1C(F)(F)F	2778658	PDHKKTDGBUUPTL-UHFFFAOYSA-N	295.264	2.642	0	50	CFAA	
O=C(NC1CCCCC1)[C@@H]1CC(c2ccc(F)cc2)=NO1	5029835	SJTPKOYEIKWVAR-HNNXBMFYSA-N	290.338	2.768	0	50	CFAA	
CCOC(=O)C[C@H]1CCCCN1C(=O)c1ccsc1	77406491	UKTWIWFXBLGVMQ-GFCCVEGCSA-N	281.377	2.696	0	50	CFAA	
CCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc(C)s1	328630551	JMXNHIRJJUWQGT-KBPBESRZSA-N	291.420	2.893	0	50	CFAA	
CC(C)n1nccc1C(=O)NC[C@H]1CCOc2ccccc21	120950545	CSFWMXKMLAAALY-CYBMUJFWSA-N	299.374	2.760	0	50	CFAA	
CC[C@@H](NC(=O)CCCN1CCCCC1)c1ccncc1	73944803	CLXSDTQDEVKPPX-MRXNPFEDSA-N	289.423	2.915	0	50	CFAA	
Cc1ccccc1-c1noc(-c2ccc(NCCO)nc2)n1	72419298	HPDAOCNJKRKGEV-UHFFFAOYSA-N	296.330	2.511	0	50	CFAA	
CCOC1CCN(c2cc(C)nc3c(C)c(C)nn23)CC1	72408449	KPZQTSKVKOCZQT-UHFFFAOYSA-N	288.395	2.660	0	50	CFAA	
CCn1cnnc1[C@@H]1CCCN([C@@H](C)c2ncc(C)o2)C1	331812964	LPFMMVDEJLTEOQ-QWHCGFSZSA-N	289.383	2.535	0	50	CFAA	
O=C(c1cccc(C(F)(F)F)c1)c1ccncn1	70097035	KRCUFEHIJMYOHW-UHFFFAOYSA-N	252.195	2.726	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc3nc[nH]c(=O)c3c2)cc1	32603493	BIQLIDCEWKELPX-UHFFFAOYSA-N	279.343	2.652	0	50	CFAA	
Cc1nc([C@H](C)n2ccnc2-c2c[nH]cn2)cs1	71746786	ANKXJJBJNGAFFP-QMMMGPOBSA-N	259.338	2.647	0	50	CFAA	
C[C@H]1N(C(=O)C2(C)CCC2)CCC12CCOCC2	334310973	QAWPVTMDIPGOCG-GFCCVEGCSA-N	251.370	2.594	0	50	CFAA	
O=C(N[C@H]1C[C@H]2CC[C@H]1O2)N1CCC2(CCCCC2)C1	191738409	OUWZJLQMFNMNTF-HZSPNIEDSA-N	278.396	2.672	0	50	CFAA	
CN(C)c1nc(CN[C@@H]2CCC[C@@H]3C[C@]32C)cs1	606443078	YMXTXDJTEUSCOZ-MPKXVKKWSA-N	265.426	2.877	0	50	CFAA	
Fc1cccc(CN2CCCO[C@@H](CN3CCCC3)C2)c1	97436872	ZPKOECRBEPFZMY-KRWDZBQOSA-N	292.398	2.512	0	50	CFAA	
CCN(Cc1ccccn1)Cc1n[nH]c(C)c1Cl	97480108	MFTYINXQILOXNY-UHFFFAOYSA-N	264.760	2.789	0	50	CFAA	
CCOC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1	95628648	LVJPCDFEDFIYAP-UHFFFAOYSA-N	289.347	2.679	0	50	CFAA	
O=C(c1ccc([C@@H]2CCCO2)s1)N1CCSCC1	97772773	QTSJSOFFAKFTHR-JTQLQIEISA-N	283.418	2.789	0	50	CFAA	
Cc1nc(CCN(C)CC[C@@H]2CCCCO2)cs1	244842366	UPKKWEWZOGKZRU-AWEZNQCLSA-N	268.426	2.885	0	50	CFAA	
COCCN1C[C@H](Cc2cc(Cl)ccc2C)CC1=O	244873480	WRDGXLPAEHDGBE-GFCCVEGCSA-N	281.783	2.686	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)NCC3CCNCC3)cc2c1C	297125171	GVWFQFWEAFPVGW-UHFFFAOYSA-N	285.391	2.514	0	50	CFAA	
Cc1nccn1C[C@H](C)NCC1(N(C)C)CCCCCC1	534649351	RJAMMQRSNLHWPD-HNNXBMFYSA-N	292.471	2.824	0	50	CFAA	
COCCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1	263929869	SVNUDQXSZBAVST-UHFFFAOYSA-N	278.352	2.646	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)Nc1ccc(-c2nncn2C)cc1	299763516	OCHWKUHHSYLDDG-AWEZNQCLSA-N	297.362	2.664	0	50	CFAA	
C[C@H](NC(=O)CCC(=O)NC1CCCC1)C1=CCCCC1	827989668	QXQNYFLHGZQVII-ZDUSSCGKSA-N	292.423	2.831	0	50	CFAA	
CC1(C)CC(CC(=O)NC2CCC2)CC(C)(C)N1	828007220	INBUNHHFFIWEKV-UHFFFAOYSA-N	252.402	2.602	0	50	CFAA	
CCCCn1ncnc1-c1ccc(N2CCOCC2)cc1	670459559	BZKBZQPRSUBBFR-UHFFFAOYSA-N	286.379	2.582	0	50	CFAA	
CCN(Cc1cc2ccccc2o1)C[C@@H](C)C(=O)O	86761390	CLBVCYVNROIPBH-LLVKDONJSA-N	261.321	2.975	0	50	CFAA	
C[C@H](O)c1cnc(CN(C)C2Cc3ccccc3C2)s1	585085276	BKKFCWVRSOACBT-NSHDSACASA-N	288.416	2.796	0	50	CFAA	
Cc1nc([C@H](C)NCc2ccc(Cl)s2)n[nH]1	392395791	ZANCEOREGVBDMW-LURJTMIESA-N	256.762	2.679	0	50	CFAA	
c1ccc2c(c1)CCN(Cc1ccc3c(c1)CNCCO3)C2	169676641	ZHVLCFHYQCYCBJ-UHFFFAOYSA-N	294.398	2.727	0	50	CFAA	
C[C@H](C(=O)N[C@H]1CCCNC1)c1ccc2ccccc2c1	170056685	JRAGWQOQDZMXOD-GUYCJALGSA-N	282.387	2.812	0	50	CFAA	
FC(F)[C@H]1CN(c2nc(-c3ccccc3)ns2)CCO1	193582220	SSLNWRBDZXXKPN-SNVBAGLBSA-N	297.330	2.675	0	50	CFAA	
COc1cnc(N(C)C(=O)Cc2c(C)cc(C)cc2C)nc1	580479226	PVCYTRPHIXNTOE-UHFFFAOYSA-N	299.374	2.616	0	50	CFAA	
O=C(O)c1ccc(Cn2cccc(C(F)(F)F)c2=O)cc1	568900166	VDJSUAJAARHFLV-UHFFFAOYSA-N	297.232	2.614	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Cl)cc1	245227958	TXYRIFSQVJNWOZ-RBJBARPLSA-N	291.734	2.801	0	50	CFAA	
Cc1cc(C)c(OC[C@H](O)CNC(C)(C)C)c(C)c1	283959	QBVBSZGSMKFHHH-CQSZACIVSA-N	265.397	2.740	0	50	CFAA	
Cc1cc(C)n(C2CN([C@H](C)CN3CCCCCC3)C2)n1	1506395751	FVYDFSPPHXEHGX-MRXNPFEDSA-N	290.455	2.621	0	50	CFAA	
COc1nc(N[C@H](C)Cc2ccsc2)ncc1F	1704314668	WKGAEHNXIKWFOU-MRVPVSSYSA-N	267.329	2.729	0	50	CFAA	
Cc1cccc(C(=O)N(CC(=O)O)CC2CC2)c1Cl	162712117	WCDICFFZRVZOOD-UHFFFAOYSA-N	281.739	2.585	0	50	CFAA	
COCc1nc(C2CCCC2)n(CC(F)(F)F)n1	1772805231	JZHXZEUFZFNWJP-UHFFFAOYSA-N	263.263	2.644	0	50	CFAA	
CC12CC3(C)CC(C)(C1)CC(C(=O)NCC(=O)O)(C2)C3	5043574	UAADLZTZNMDVDA-UHFFFAOYSA-N	279.380	2.574	0	50	CFAA	
Cc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1	19368149	QUGVCWCBBPRKJL-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
Cc1ccc(OCCCCN2CCOCC2)c(C)c1	19607417	GHBQPEOLQLRJNR-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)NCc1cccs1	6699138	VJHSXLFZVXIECZ-IOCWDNCASA-N	293.388	2.501	0	50	CFAA	
O=C(NCc1cccnc1)c1ccc(F)cc1Cl	6698927	HIBLMCCOWBZRPT-UHFFFAOYSA-N	264.687	2.804	0	50	CFAA	
O=C(O)C1CCN(C(=O)CC=Cc2ccc(F)cc2)CC1	1857529096	TVUPJOSHHPCUDI-UHFFFAOYSA-N	291.322	2.552	0	50	CFAA	
Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1	105236	MJZXFMSIHMJQBW-UHFFFAOYSA-N	252.277	2.568	0	50	CFAA	biogenic,in-vitro
Cc1cnccc1NC(=O)NC[C@H]1CCO[C@@H]1C(C)C	121712849	FPPBXSMZBDFMPS-TZMCWYRMSA-N	277.368	2.573	0	50	CFAA	
C[C@H](CO)C1CCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1	585090541	HGWXHTFHFNXFOF-VRKREXBASA-N	279.424	2.680	0	50	CFAA	
C[C@H](N[C@@H]1[C@H]2CCO[C@H]2C12CCC2)c1cncc(F)c1	248729837	OGOYOIRALYDIKH-CJYSPXJISA-N	276.355	2.829	0	50	CFAA	
CCc1nocc1CN[C@@H]1CCCC12CCOCC2	660486027	OZHWGUMGKYJQHD-CQSZACIVSA-N	264.369	2.676	0	50	CFAA	
OCc1ccc(CNC[C@H]2CCCCC2(F)F)o1	295054406	FZSYSEGZMOUTNZ-SNVBAGLBSA-N	259.296	2.687	0	50	CFAA	
FC(F)(F)c1nc2nccc(-c3ccsc3)n2n1	57531019	PKXHHANAGRJNRN-UHFFFAOYSA-N	270.239	2.872	0	50	CFAA	
CC(C)c1cccc(C(=O)N[C@H](CC2CC2)C(=O)O)c1	659141926	IUDLRHVRYMVWEX-CQSZACIVSA-N	275.348	2.793	0	50	CFAA	
Fc1cccc2[nH]c(=N[C@@H]3CC[C@@H]4CNCC[C@@H]4C3)oc12	2325777171	JKOJOUVZTHTXHI-IJLUTSLNSA-N	289.354	2.579	0	50	CFAA	
COC(=O)c1ccc(OCc2c(C)noc2C)cc1	87865	UFJRNXGJFJJDFO-UHFFFAOYSA-N	261.277	2.657	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1	303453	HKBFTRQFZJDJBS-UHFFFAOYSA-N	293.363	2.655	0	50	CFAA	
COc1ccc(NC(=O)NCc2ccco2)cc1OC	609327	WHEGMUCSUPSTPD-UHFFFAOYSA-N	276.292	2.619	0	50	CFAA	
O=C(NCc1ccccc1Br)c1cccnc1	1052270	LJIQKPTVGNKKMX-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
Cc1cc(SCC(=O)Nc2ccccc2)ncn1	1286572	ODWRHHQAAAZQQD-UHFFFAOYSA-N	259.334	2.516	0	50	CFAA	
CCCC(=O)NCc1nc2ccccc2n1CCC	1927047	YEBHQYCGDYDGTK-UHFFFAOYSA-N	259.353	2.863	0	50	CFAA	
COC(=O)c1ccc(C)cc1OCc1ccc2c(n1)NCC2	2356135168	RTYBONBVZFVBBC-UHFFFAOYSA-N	298.342	2.724	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c21	2541460	SUAMIYWLXFROHE-UHFFFAOYSA-N	263.293	2.682	0	50	CFAA	
O=C(O)c1cc(F)c(F)c(Br)c1F	2548043	VWVLSESGZBAPHA-UHFFFAOYSA-N	254.989	2.565	0	50	CFAA	
COc1ccc(OC)c([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c1	4060857	YDBPAMFTYNDWQO-XIRDDKMYSA-N	291.391	2.660	0	50	CFAA	biogenic
CCN(Cc1ccncc1)C(=O)c1cccc(F)c1	6714962	ONCOFGVYUJZSPA-UHFFFAOYSA-N	258.296	2.883	0	50	CFAA	
Cc1cc(CN(CCN(C)C)Cc2ccc(C)s2)[nH]n1	55575602	ISAWLKXYHUCWCB-UHFFFAOYSA-N	292.452	2.652	0	50	CFAA	
CNC(=O)[C@@H]1CCCN(CCCC2CCCCC2)C1	225638784	SALUMISWDIVABF-OAHLLOKOSA-N	266.429	2.805	0	50	CFAA	
Cc1cc2nc(CN[C@H](C)Cn3ccnc3)[nH]c2cc1C	67642513	UAXNOCXFXUMFBP-CYBMUJFWSA-N	283.379	2.555	0	50	CFAA	
C[C@H](NCC(C)(C)C(N)=O)c1ccc(Cl)s1	134818786	QJULAGKLCPISDP-ZETCQYMHSA-N	260.790	2.564	0	50	CFAA	
CC[C@@H](NS(=O)(=O)CC1CCCC1)c1ccncc1	178349428	FLLMVWNKLKIZCW-CQSZACIVSA-N	282.409	2.642	0	50	CFAA	
Cc1ccc(CC2(NC(=O)/C=C/c3cnn(C)c3)CC2)cc1	67676289	VTBUQNZCINQTFA-BQYQJAHWSA-N	295.386	2.633	0	50	CFAA	
Cc1ccc(C(=O)NCCCc2cccnc2)s1	219400391	PVCZMGHNNWAALP-UHFFFAOYSA-N	260.362	2.814	0	50	CFAA	
Cc1cccnc1NC(=O)[C@@H](C)Oc1ccccc1	37867394	WFDBJFPWRYJBMW-GFCCVEGCSA-N	256.305	2.796	0	50	CFAA	
Cc1nc(CN2CCCC[C@H]2CCn2cccn2)co1	77407560	HUTIPFVHSSNVPB-HNNXBMFYSA-N	274.368	2.624	0	50	CFAA	
C[C@@H]1CCCN(C[C@H]2CCS(=O)(=O)C2)c2ccccc21	253430934	GFLJSIWQZGYISF-ZIAGYGMSSA-N	293.432	2.825	0	50	CFAA	
CC(C)OCC(=O)N1CCC[C@H]1Cc1ccc(F)cc1	363196794	WAFQKBRHPJOFBA-HNNXBMFYSA-N	279.355	2.784	0	50	CFAA	
C[C@@H](NCC(C)(C)N)c1cccc(Br)c1	261529262	AMVLRCDQNWXVGO-SECBINFHSA-N	271.202	2.837	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H]1C[C@H](c2ccccc2)C1	280595459	DLGJVIOFAMXWSZ-JOCQHMNTSA-N	270.332	2.913	0	50	CFAA	
COCCC(C)(C)C(=O)Nc1ccc2nc(S)[nH]c2c1	129093655	VHQAOZWDCLQZNJ-UHFFFAOYSA-N	293.392	2.853	0	50	CFAA	
O=C(NCC[C@@H]1CCOC1)c1cccc2ccccc12	222606165	ZREXWFOAUCKVSF-CYBMUJFWSA-N	269.344	2.996	0	50	CFAA	
Cc1ccc(C[C@H]2CCCS(=O)(=O)C2)c(C)c1	82120348	WPXNTYFANBHMFC-CYBMUJFWSA-N	252.379	2.671	0	50	CFAA	
Nc1cncc(-c2ccc(C(=O)NC3CCC3)cc2)c1	426738965	BRBRQFDTRBRRLT-UHFFFAOYSA-N	267.332	2.613	0	50	CFAA	
CC[C@@H](Oc1ccccc1C(C)C)C(=O)N1CC[C@H](N)C1	236878873	MJUIVTBTOXCHIM-DZGCQCFKSA-N	290.407	2.527	0	50	CFAA	
CC(C)O[C@H](C)C(=O)NCc1cccc(Cl)c1F	97730164	BMQAUZRTRUVOJR-SECBINFHSA-N	273.735	2.909	0	50	CFAA	
Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccccc1	91358826	BEOSAMSFLBKFHO-UHFFFAOYSA-N	273.723	2.960	0	50	CFAA	
CC(C)c1cc(NCC[C@@H](C)n2ccnc2)ncn1	95372563	XMLQYTFIAGMMNI-GFCCVEGCSA-N	259.357	2.860	0	50	CFAA	
O=C1CCCC(=O)N1Cc1cc(C(F)(F)F)ccc1F	95507998	NPUWGAQQOQMFQE-UHFFFAOYSA-N	289.228	2.884	0	50	CFAA	
Cn1cnc2cc(C(=O)NCC[C@@H]3C[C@@H]4C=C[C@H]3C4)ccc21	97529077	KBZBCIVLMIVGSK-HZSPNIEDSA-N	295.386	2.905	0	50	CFAA	
Cn1ncc(C(=O)NC[C@@H]2C[C@H]2c2ccccc2)c1C1CC1	294527190	LATJDRWVVZFFRA-GJZGRUSLSA-N	295.386	2.831	0	50	CFAA	
COc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2c1	182973955	QUMRJBVYWMGDET-TXEJJXNPSA-N	272.348	2.857	0	50	CFAA	
O=C(O)[C@H](O)c1c(Cl)cc(Cl)cc1OC(F)F	263622878	BQIQWHZIUICKNN-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@H]3CCCCN3C)CC2)c1	534667847	NXKCYAQAMPORBU-MRXNPFEDSA-N	286.419	2.671	0	50	CFAA	
c1ccc(CNCc2cccc(OC[C@@H]3CCOC3)c2)nc1	299760408	GJWLHEMYRFIZQN-MRXNPFEDSA-N	298.386	2.787	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)Nc1cncc(F)c1	299768646	LRYPARBYGRVGNW-CYBMUJFWSA-N	281.331	2.644	0	50	CFAA	
CC[C@@H](C(=O)NCc1ccc(Cl)cc1)N(C)CC	822555780	LAVUEWBQYNZUSW-ZDUSSCGKSA-N	268.788	2.687	0	50	CFAA	
O=C(O)c1cc(Br)cc(C(F)(F)F)c1O	44199449	RXZMPNQNKZGQAY-UHFFFAOYSA-N	285.015	2.872	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1CC(=O)O	958528720	SLFWUPRSLGCXNI-VQXHTEKXSA-N	269.341	2.639	0	50	CFAA	
COC[C@@H]1CCCN1C(=O)CC1CC(C)(C)NC(C)(C)C1	952872548	OXSTZHXEZREUGD-AWEZNQCLSA-N	296.455	2.571	0	50	CFAA	
C[C@@H]1CCN(C(=O)C[C@@H]2CCCC(C)(C)C2)[C@@H](C(N)=O)C1	408371652	CJXYCDZRDCYOPC-HZSPNIEDSA-N	294.439	2.705	0	50	CFAA	
COC(=O)[C@@H]1CC[C@H](C(=O)NC2(C)CCC(C)CC2)C1	408467927	MOJNZKMEOWATEK-BWAOXVRWSA-N	281.396	2.661	0	50	CFAA	
CCCc1cc(C(=O)N[C@H]2CCOC[C@@H]2OCC)cs1	1565530643	PLXMRJRQNOALTR-KBPBESRZSA-N	297.420	2.624	0	50	CFAA	
c1ccc2nc(N3CCC(Cn4cncn4)CC3)ccc2c1	275001568	GQLHUJRLABBFAE-UHFFFAOYSA-N	293.374	2.743	0	50	CFAA	
CC(=O)CCCC(=O)O[C@@H](C)COc1ccccc1	170609456	IAGSQUYKVOZABN-ZDUSSCGKSA-N	264.321	2.756	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ccncc1F	189459039	BJBNRXWMWMAHPF-MFKMUULPSA-N	295.358	2.793	0	50	CFAA	
CSC1(C(=O)N2CC[C@H](Nc3ccccc3)C2)CC1	190286472	RJVVRIJVXRPZRV-ZDUSSCGKSA-N	276.405	2.595	0	50	CFAA	
CO[C@H]1CC[C@@H](NC(=O)NC2CCC(OC(C)C)CC2)C1	190226558	PKWOMXSZLNZWTP-JYVUQVBGSA-N	298.427	2.589	0	50	CFAA	
CCNc1nc(C)c(C(=O)N[C@@H]2C=CCCC2)s1	1332393671	NXTPASUZYPACEQ-SNVBAGLBSA-N	265.382	2.722	0	50	CFAA	
COc1cc(CNC2CCCC2)cc(OC)c1OC	263259	GEMOQGSLWYTQKF-UHFFFAOYSA-N	265.353	2.745	0	50	CFAA	in-vitro
CC[C@H](NCCSC(C)(C)C)c1noc(C)n1	242263398	XYUMMDFLGVRBDV-JTQLQIEISA-N	257.403	2.950	0	50	CFAA	
CC(C)C[C@@H](NC(=O)c1sccc1Cl)C(=O)O	162876620	MKVWQRGKTWZXML-MRVPVSSYSA-N	275.757	2.631	0	50	CFAA	
CC1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1	5614487	XSTHMBMTXNJJIH-QGZVFWFLSA-N	289.419	2.647	0	50	CFAA	
O=C1C[C@H](NC2CCCC2)CN1CCCc1ccccc1	15073501	DFGLZOIVRKVZMP-KRWDZBQOSA-N	286.419	2.752	0	50	CFAA	
COc1ccc(N2CCN([C@H]3CCC(C)(C)C3)CC2)cn1	1857695409	IRKAAPGFVQWXEE-AWEZNQCLSA-N	289.423	2.791	0	50	CFAA	
COc1cc(OC)cc(C(=O)O[C@@H]2CCCC[C@@H]2OC)c1	130735910	IAAKENGXBIJLLO-LSDHHAIUSA-N	294.347	2.818	0	50	CFAA	
COc1ccc(-c2ccc([C@H]3CNC(=O)C3)cc2)c(OC)c1	1875243019	LRAXJJDCQOOZMF-CQSZACIVSA-N	297.354	2.974	0	50	CFAA	
COC[C@H]1CCCN(C(=O)Cc2ccccc2OC)CC1	457053079	XJRMSRFXCMYIIK-AWEZNQCLSA-N	291.391	2.513	0	50	CFAA	
Cc1cc(C)c(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)o1	262480853	YAFSPEJDDGNJRC-XQQFMLRXSA-N	291.347	2.754	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1O2	395337813	XMEGQIYUHAYDOV-WLLUSJSYSA-N	299.418	2.890	0	50	CFAA	
Cc1ccc(NC(=O)[C@]2(C(=O)O)C[C@H]2C)cc1Cl	901832142	KDRPCAMQFSVSRZ-OQPBUACISA-N	267.712	2.698	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3cncnc3c2)c1	1242264377	YNXFVKIOKJOGAO-UHFFFAOYSA-N	264.284	2.924	0	50	CFAA	
Cc1ccc(O)cc1C(=O)N1CC(Cc2ccoc2)C1	890574727	RWLIMXCNFDKXDQ-UHFFFAOYSA-N	271.316	2.608	0	50	CFAA	
CCc1n[nH]cc1NC(=O)c1oc(C(C)C)nc1C	1775999750	XQSRMYRHWLOWEQ-UHFFFAOYSA-N	262.313	2.644	0	50	CFAA	
Cc1ccccc1[C@@H](C)C(=O)NC1CC(Cn2cccn2)C1	1775996750	GYOXHDWAEOLNTN-QQFBHYJXSA-N	297.402	2.890	0	50	CFAA	
COC(=O)c1ccc(-c2cnc3ccc(Cl)nn23)cc1	118399948	UUAQTOUZEUVZKJ-UHFFFAOYSA-N	287.706	2.836	0	50	CFAA	
FCC[C@@H]1CCCN(C2=NCCN2Cc2ccccc2)C1	2325841196	HZDSXYWROGBDBO-INIZCTEOSA-N	289.398	2.930	0	50	CFAA	
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCC1	87329	XUJMDQBYCUHWQE-UHFFFAOYSA-N	272.392	2.567	0	50	CFAA	
CCSc1c(Cl)cnn(-c2ccccc2)c1=O	215167	XSCZRNLODFUGFB-UHFFFAOYSA-N	266.753	2.998	0	50	CFAA	
Cc1ccc(NNS(=O)(=O)c2ccc(Cl)cc2)cc1	283769	ZURQDKIFTDXHBJ-UHFFFAOYSA-N	296.779	2.954	0	50	CFAA	
CC(=O)Nc1nc(-c2ccccc2)nc(C)c1C(C)=O	441360	JJGHVAQDTRBMTO-UHFFFAOYSA-N	269.304	2.613	0	50	CFAA	
O=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1CCc1ccccc1	611218	IQEVOBUBZVOUDA-UONOGXRCSA-N	289.762	2.747	0	50	CFAA	
CO[C@H]1CCCC[C@@H]1NCCc1ccccc1F	758722	BITBGINDMVZMSC-GJZGRUSLSA-N	251.345	2.915	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccco1)CC(=O)N2	4488777	SVMGCGXKNWSLRV-JTQLQIEISA-N	273.288	2.771	0	50	CFAA	
CC(C)CN1C(=O)c2ccc(NC(=O)C(C)C)cc2C1=O	4868839	CIWOJZYQIXVKKD-UHFFFAOYSA-N	288.347	2.533	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)Nc2ccccn2)cc1	6715382	WAUXWQPEINJXKO-UHFFFAOYSA-N	285.303	2.902	0	50	CFAA	
CC(=O)c1cnc(NCCc2ccccc2)nc1C	9225527	NDQGAOCGTPASRE-UHFFFAOYSA-N	255.321	2.642	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1C(=O)Cc1cccc(C2CC2)c1	413817672	VDGRETBVMWUDQN-ZFWWWQNUSA-N	287.403	2.726	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccsc1	249685237	FPOZPKDBTRNYFN-UONOGXRCSA-N	278.421	2.837	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)CC(=O)c2ccccc2)c1	100721960	OEFCPNFSIQNSMW-UHFFFAOYSA-N	281.311	2.776	0	50	CFAA	
N[P@](=O)(OCC(F)(F)F)Oc1ccccc1	101833699	ASFQYJAXNOPQIY-INIZCTEOSA-N	255.132	2.711	0	50	CFAA	
C[C@H](CCc1ccc(O)cc1)N[C@H]1CCC[C@@]1(C)CO	136466149	NGBLSBKZBFWKHH-COXVUDFISA-N	277.408	2.854	0	50	CFAA	
OCCN1CCc2[nH]nc(-c3cccc4ccccc34)c2C1	67743436	ONXUZLDUIHTNPA-UHFFFAOYSA-N	293.370	2.580	0	50	CFAA	
c1cc([C@H]2CCCN(Cc3ccc4nsnc4c3)C2)[nH]n1	20541146	OBADPGZLYUYHJL-LBPRGKRZSA-N	299.403	2.794	0	50	CFAA	
COc1ccc(F)c(-c2ccc(CNC(C)=O)cn2)c1	65404063	PRDCPSKAZCPKLI-UHFFFAOYSA-N	274.295	2.532	0	50	CFAA	
c1ccc(-c2nccn2-c2cccc(-n3cnnc3)c2)nc1	65435426	IJJNNTVXOOVNSV-UHFFFAOYSA-N	288.314	2.515	0	50	CFAA	
Cc1nccn1CCC1CCN(C(=O)c2ccco2)CC1	20109522	BKUFZPBZWBUPJS-UHFFFAOYSA-N	287.363	2.727	0	50	CFAA	
CSc1ccc(-c2cccc(N3CCNCC3)n2)cc1	32577683	CIGIGWUOZQLAST-UHFFFAOYSA-N	285.416	2.880	0	50	CFAA	
COc1cccc2c1OCCCN(Cc1cscn1)C2	215937860	HMGSRCVZWJGWTG-UHFFFAOYSA-N	290.388	2.936	0	50	CFAA	
COC(=O)c1n[nH]cc1NC(=O)c1ccc2ccccc2c1	357203562	UPYQQUSDDCPLPD-UHFFFAOYSA-N	295.298	2.602	0	50	CFAA	
CCOC(=O)c1c(NC(C)(C)C)sc(C(C)=O)c1N	71772338	DTWZBEKGFAJSLB-UHFFFAOYSA-N	284.381	2.920	0	50	CFAA	
O=C1NC[C@@]2(CCCN(C/C=C/c3ccccc3)CC2)O1	72156697	QKSISHXWYAVMTL-AUNFYEFLSA-N	286.375	2.664	0	50	CFAA	
CC(C)(O)CCc1cccc(C(=O)NCc2ccncc2)c1	72418105	VMPWXRVXRORTOF-UHFFFAOYSA-N	298.386	2.715	0	50	CFAA	
CC[C@@](CNC(=O)C1CC=CC1)(C(=O)O)c1ccccc1	262908597	DMNNWQIJIWPZSH-KRWDZBQOSA-N	287.359	2.501	0	50	CFAA	
O=C(C[C@H]1CCCO1)N1CC=C(c2cccs2)CC1	172092710	MGKLBWSYOOAVLU-CYBMUJFWSA-N	277.389	2.933	0	50	CFAA	
O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CCCC1	128208847	LXRDSDXUXUURFP-UHFFFAOYSA-N	292.342	2.657	0	50	CFAA	
Cc1nnc(CN2CCC3(C=Cc4ccccc43)CC2)o1	223338750	MAIGVERCRXNAAL-UHFFFAOYSA-N	281.359	2.939	0	50	CFAA	
Cc1cc(CN(C)C(=O)NC2CCCCCCC2)n[nH]1	426387159	WFAYJBVBOMMMMN-UHFFFAOYSA-N	278.400	2.972	0	50	CFAA	
CCc1cnc(NCC[C@H]2COc3ccccc3O2)nc1	95374871	KPOWAWURXOPJFG-ZDUSSCGKSA-N	285.347	2.681	0	50	CFAA	
COc1cccnc1C[C@H]1COc2c(cccc2OC)C1	95500639	YZKXEEXIBLIDOC-LBPRGKRZSA-N	285.343	2.893	0	50	CFAA	
C[C@H]1CCCCN1C1CN(C(=O)CCc2ccsc2)C1	91270333	WBXPQWQRQWOFDG-ZDUSSCGKSA-N	292.448	2.766	0	50	CFAA	
CN(CC[C@@H](O)c1ccccc1)Cc1cncn1C1CC1	244724122	MNYOIISHCBVMAI-QGZVFWFLSA-N	285.391	2.774	0	50	CFAA	
Cc1cc(C[C@H]2CC(=O)N(c3ccccc3)C2)cnc1N	252491596	LOHXQXINGZAFFC-AWEZNQCLSA-N	281.359	2.568	0	50	CFAA	
O=C(C[C@H]1CCOC1)NC1(c2ccc(Cl)cc2)CC1	351699344	JTEWSRUAKXMMTG-LLVKDONJSA-N	279.767	2.872	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(Cl)cc(OC(F)F)c1Cl	263623933	LXRJYKUYBHUFIM-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
CCc1noc(C)c1CNc1cnn(CC(F)F)c1	585136956	AAKYDOIANBEUHA-UHFFFAOYSA-N	270.283	2.619	0	50	CFAA	
Cc1cccc(C[C@@H](C)Nc2nc(C)cnc2C)n1	825230628	MSFQASKTOVXKOW-LLVKDONJSA-N	256.353	2.840	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2ccc3cc[nH]c3c2)C[C@@H]1N(C)C	1565507309	ADYFRDNORJIGHA-RDJZCZTQSA-N	299.418	2.970	0	50	CFAA	
Fc1cccc2c(N3CCC(c4ccn[nH]4)CC3)ncnc12	302708728	WOEARIQOTBLNPY-UHFFFAOYSA-N	297.337	2.876	0	50	CFAA	
O=C(N[C@@H]1CCC[C@H]1CCO)c1cccc2cnccc12	275151335	SJRUHSAXISCTIE-BLLLJJGKSA-N	284.359	2.516	0	50	CFAA	
CSCCn1nc(-c2ccc(C)cc2)ccc1=O	170595992	UFFKGVRKXATQPE-UHFFFAOYSA-N	260.362	2.582	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)c1ncc(F)cc1F	192116205	IGKOWEJFHOCMMO-UHFFFAOYSA-N	269.638	2.661	0	50	CFAA	
Cc1nc(C(=O)NCCC[Si](C)(C)C)c(C)o1	585086779	ZUYOVWQCOFNBQC-UHFFFAOYSA-N	254.406	2.750	0	50	CFAA	
Clc1c[nH]ccc1=N[C@H](C1CC1)[C@H]1CCCCO1	656209180	QPUPCDDHGSUBNQ-ZIAGYGMSSA-N	266.772	2.917	0	50	CFAA	
CSC[C@H]1CCCN1C(=O)c1ncnc2sccc12	597403149	KKRRKWSAQJLDTP-SECBINFHSA-N	293.417	2.659	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)N[C@@H](C)c2ncccn2)C1(C)C	1615585729	CJMVFAPJFLUUIR-XQQFMLRXSA-N	273.380	2.892	0	50	CFAA	
C[C@H](C(=O)NCc1nc2ccccn2c1Cl)C1CC1	1615586505	NYTKKGQXAYTPPQ-VIFPVBQESA-N	277.755	2.650	0	50	CFAA	
COc1nccc2cc(NC(=O)NC3(C)CC3)ccc12	1645827596	XZBQJSRIVRIFRY-UHFFFAOYSA-N	271.320	2.917	0	50	CFAA	
Cc1ccc(CN2CCNC(=O)C23CCCC3)c(Cl)c1	1506398374	PPXKRCHNTSIBBI-UHFFFAOYSA-N	292.810	2.893	0	50	CFAA	
CN(Cc1nc2ccc(F)cc2[nH]1)c1noc(C2CC2)n1	1529151649	LCUHJXBQJRDCDJ-UHFFFAOYSA-N	287.298	2.599	0	50	CFAA	
Cc1nn(C)cc1NC(=O)CC1CC(C)(C)NC(C)(C)C1	1529095880	YDHLAARWPPDECG-UHFFFAOYSA-N	292.427	2.614	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCCc2ccccn2)n1	1529139731	QOFMZRNZBGYKDO-CQSZACIVSA-N	272.396	2.506	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(c1nccc(C)n1)C2	1704336969	OBGMWIWJYIUNNR-HIFRSBDPSA-N	261.369	2.571	0	50	CFAA	
CCCSCc1nnc2sc(-c3cc(C)[nH]n3)nn12	1776111092	XHQMCTDQVAWPSV-UHFFFAOYSA-N	294.409	2.528	0	50	CFAA	
Cc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)no1	13330715	ZDCQOFHXKUVHDG-UHFFFAOYSA-N	260.337	2.538	0	50	CFAA	
CCc1nnc(NC(=S)Nc2ccccc2)s1	13571500	WDAXYCIUISOYEY-UHFFFAOYSA-N	264.379	2.909	0	50	CFAA	
CC(C)c1ccc(CN[C@@H]2CN3CCC2CC3)cc1	19946405	WTORLHTUUKMTSZ-QGZVFWFLSA-N	258.409	2.994	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc(F)nc2)nn1-c1ccccc1	135024347	HNDBDBVSBXLDKF-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
Cc1cccc(-c2cnc(N3CCC[C@H](O)C3)nc2)c1F	629761350	YYVOHRRXPBFBAM-ZDUSSCGKSA-N	287.338	2.552	0	50	CFAA	
CCOC(=O)c1cc(Cl)c(N)c(Br)c1	20286890	FQWOYQPBFUMLID-UHFFFAOYSA-N	278.533	2.861	0	50	CFAA	in-vitro
CC1(C)C[C@H](NC(=O)c2cnn(-c3ccccc3)c2)CCO1	153433675	BIBJHJUJSHJLCQ-CQSZACIVSA-N	299.374	2.560	0	50	CFAA	
COc1ccccc1CC(=O)Nc1nccnc1C(C)C	906443884	QUWAJTCSMWPKSB-UHFFFAOYSA-N	285.347	2.790	0	50	CFAA	
COCc1nc(C)c(C(=O)OCc2ccnc(C)c2)s1	856931283	DINKMUCEBRFFMG-UHFFFAOYSA-N	292.360	2.658	0	50	CFAA	
COc1cn(C)nc1[C@H](C)NC(=O)c1cc(C)cc(C)c1	952992719	JIQDKDFPRLJHTL-LBPRGKRZSA-N	287.363	2.537	0	50	CFAA	
Cc1cccc([C@@H]2CN(Cc3cccnc3)C[C@H]2C(=O)O)c1	1875283097	GCBGAHMKYRGZNK-DLBZAZTESA-N	296.370	2.690	0	50	CFAA	
OCc1nn(Cc2ccccc2F)nc1-c1ccccc1	1875334276	IOPIFRLSBNPFAO-UHFFFAOYSA-N	283.306	2.625	0	50	CFAA	
Cc1cc(-c2cc3[nH]c(C(=O)O)cc3s2)n(C)n1	1875341787	IAIYWMPZKPKRMG-UHFFFAOYSA-N	261.306	2.637	0	50	CFAA	
COc1cccc(F)c1NC(=O)NCC(F)(F)F	252478476	ANELHYFEWZWYAQ-UHFFFAOYSA-N	266.194	2.518	0	50	CFAA	
O=C(O)CC1(NC(=O)c2cncc(Cl)c2)CCCCC1	307849905	BFIOQEGAHYELKT-UHFFFAOYSA-N	296.754	2.642	0	50	CFAA	
Cc1nc(C)c(CN(C)C[C@@H]2CCc3nccn3C2)s1	328639897	PUCXYOJFIRJTGZ-ZDUSSCGKSA-N	290.436	2.651	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(N2CCC[C@H](CCN)C2)n1	534645946	QTTGVNZQUVIMSU-LLVKDONJSA-N	287.329	2.974	0	50	CFAA	
CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C	9012017	VTSXHNQXTSTMOG-UHFFFAOYSA-N	298.302	2.847	0	50	CFAA	
COCc1nc(-c2ccc3cc(OC)ccc3c2)nn1C	2100539500	LJIYOHMFHHJICI-UHFFFAOYSA-N	283.331	2.790	0	50	CFAA	
O=C(Nc1ccccc1F)N1[C@H]2CC[C@@H]1C[C@@H](CO)C2	2100548388	ZQHJSGNHJRZXGJ-CNDDSTCGSA-N	278.327	2.593	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CNC(=O)[C@H]1CC(=O)CC12CCC2	2325824887	UTGSGWOHOJKXLG-GBIGGCNCSA-N	275.392	2.544	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C2)cc1	189501	XGQZKECHTAKXDQ-UHFFFAOYSA-N	294.354	2.551	0	50	CFAA	
Cc1cc(Br)c2[nH]cc(CCN)c2c1	294801	KVKNRVFJKKKJBO-UHFFFAOYSA-N	253.143	2.740	0	50	CFAA	biogenic
CC1(C)C(c2ccccc2)=[N+]([O-])[C@@H](c2cccnc2)N1O	437326	OPUUMDUTTFSISZ-OAHLLOKOSA-N	283.331	2.563	0	50	CFAA	
CCc1ccc(OCC(=O)NCc2ccco2)cc1	780046	AAYDFCDXGUGMKV-UHFFFAOYSA-N	259.305	2.537	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)CC(=O)N2	1461150	MAOHROOEWHNMAH-GFCCVEGCSA-N	299.326	2.884	0	50	CFAA	
C[C@@H](CCSc1ccccc1)N1CC[C@@H](CO)C1	222130588	QOOUGLHYKBEGKC-UONOGXRCSA-N	265.422	2.872	0	50	CFAA	
O=c1[nH]c(O)nc2nccc(-c3ccc4ccccc4c3)c12	9048115	QUZJAPCXLJHHSA-UHFFFAOYSA-N	289.294	2.844	0	50	CFAA	
C[C@H]1CC[C@@]2(CCN(S(=O)(=O)CCC(F)(F)F)C2)C1	225449216	BDVCQTNMJOQCFG-WDEREUQCSA-N	299.358	2.781	0	50	CFAA	
Cc1cccnc1CNC(=O)[C@H](C)n1cnc2ccccc21	171573334	SODZVNHDZQRVGB-ZDUSSCGKSA-N	294.358	2.617	0	50	CFAA	
NCCNCCCCOc1ccc(Cl)c(Cl)c1	39960848	OLIUFUMNRIMKNU-UHFFFAOYSA-N	277.195	2.701	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCC[C@@]2(CCNC2)C1	67674965	BXOYCRAQIMQUTH-DKGMDFAASA-N	260.381	2.758	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)Nc1cccc(N2CCCC2)c1	252539254	NXNGTTCOZTVVDN-UHFFFAOYSA-N	298.390	2.808	0	50	CFAA	
CCOc1ccc([C@H]2CC(=O)Nc3[nH]nc(C)c32)cc1	35171209	OQDHOUWSBKWZNO-GFCCVEGCSA-N	271.320	2.591	0	50	CFAA	
Cc1c(C(=O)N2CC[C@@H](N)C2)sc2cccc(F)c12	237764518	UYHZJNOESJKLLQ-SECBINFHSA-N	278.352	2.522	0	50	CFAA	
CCc1ccc(CN2CC[C@@H](n3nc(C)cc3C)C2)nc1	216239733	JSWBSZYIBMAUGM-QGZVFWFLSA-N	284.407	2.904	0	50	CFAA	
Cc1cc(F)ccc1C(=O)N1CCNC(=O)c2ccccc21	253428134	PENKFIABGRADLQ-UHFFFAOYSA-N	298.317	2.524	0	50	CFAA	
Cn1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)c1	328636651	VPYYIPBOVNOSOI-IAGOWNOFSA-N	270.376	2.893	0	50	CFAA	
c1ccc2cc(N3CCN(C[C@@H]4CCOC4)CC3)ccc2c1	72133071	GXYRFYALNJUWED-INIZCTEOSA-N	296.414	2.998	0	50	CFAA	
COc1cc(-c2ccc(N3CCCC3)nn2)c(Cl)cn1	215049316	CBEHCSLFHLBGEF-UHFFFAOYSA-N	290.754	2.801	0	50	CFAA	
Cc1ccc(NCc2ccccc2-n2ccnc2)nn1	32517960	SDEFXXYJCOYKIA-UHFFFAOYSA-N	265.320	2.583	0	50	CFAA	
CCOc1cc(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)ccc1C	156295993	JQPHWTCZMUVGNE-UKRRQHHQSA-N	290.407	2.593	0	50	CFAA	
C[C@@H](C(=O)N1CC[C@@H](Cc2cnn(C)c2)C1)c1ccccc1	127743343	LTYBLZDWXOUALK-CABCVRRESA-N	297.402	2.615	0	50	CFAA	
CCOC(=O)CCc1cccc(Br)c1	87555406	XIWUTAAOMFFHTR-UHFFFAOYSA-N	257.127	2.945	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)CCc1ccccc1	97515091	ARBOYYAMJZPWNZ-AWEZNQCLSA-N	255.365	2.582	0	50	CFAA	
CCOc1ccc(C(=O)NCc2c(C)noc2C)cc1	148122677	WNTZBRVWRLIZFM-UHFFFAOYSA-N	274.320	2.620	0	50	CFAA	
Cc1nc(CN2CCC[C@](CO)(CC3CC3)C2)cs1	92066604	DNYPUECLBYLZLK-HNNXBMFYSA-N	280.437	2.826	0	50	CFAA	
Fc1cnccc1N1CCC[C@@H](OCc2cccnc2)C1	96148363	DHCWRSFYSXPJAY-CQSZACIVSA-N	287.338	2.801	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2coc(-c3ccccc3)n2)[C@H]1CN	237453568	ZFMYGKKTHCHRJR-DOMZBBRYSA-N	299.374	2.541	0	50	CFAA	
NC(=O)Cc1ccc(C[C@@H]2COc3ccccc3C2)cc1	91808370	BRXYZZLANWCSBG-HNNXBMFYSA-N	281.355	2.508	0	50	CFAA	
Cc1cccc(C(=O)N[C@H](C)CO[C@@H]2CCOC2)c1Cl	179163847	KYNLJTBQIGXYAL-VXGBXAGGSA-N	297.782	2.572	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ccncn2)CC1	252587263	WWUYWVPJEGVCHY-HAQNSBGRSA-N	292.383	2.724	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@@H](C3CCOCC3)C2)no1	252538930	NJOGWGLIGGVQMA-CYBMUJFWSA-N	292.379	2.687	0	50	CFAA	
CC(C)c1nc2c([nH]1)C[C@H](C(=O)N[C@@H]1C=CCCC1)CC2	299741994	APIIZQTUALSBFW-CHWSQXEVSA-N	287.407	2.863	0	50	CFAA	
COc1ccccc1-c1cc(CN[C@H]2CCSC2)on1	534585904	VXSMRTBIWAJOQO-NSHDSACASA-N	290.388	2.945	0	50	CFAA	
Cc1cccnc1[C@@H](C)NS(=O)(=O)CC1CCCC1	534672430	ZFXJAZHFOXZKFI-GFCCVEGCSA-N	282.409	2.561	0	50	CFAA	
CN(C)[C@@H]1CCC[C@H]1NC(=O)c1sccc1Cl	613666914	WOIRNQXFQASWOR-NXEZZACHSA-N	272.801	2.614	0	50	CFAA	
CC[C@H](C)NC(=O)Cc1ccc(Br)cc1	456736	OGXLNIPBXAAGQI-VIFPVBQESA-N	270.170	2.906	0	50	CFAA	
O=C(N[C@@H]1CC12CCC2)c1cc(-c2ccc(F)cc2)[nH]n1	1413519739	QCTZQNUIWRPBMI-CQSZACIVSA-N	285.322	2.888	0	50	CFAA	
Cc1noc(C)c1CC(=O)Nc1cccc(-c2cnc[nH]2)c1	952976647	XGMBEJWBZMIACO-UHFFFAOYSA-N	296.330	2.863	0	50	CFAA	
CC(C)CS(=O)(=O)c1ccccc1Br	85482117	KPCSHQVOFNXEHG-UHFFFAOYSA-N	277.183	2.879	0	50	CFAA	in-vitro
O=C(O)[C@@H]1C[C@H]1Cc1cccc(Br)c1	215902895	GMUDHMQOMVFBPE-PSASIEDQSA-N	255.111	2.712	0	50	CFAA	
O=C(O)c1ccc(NC(=O)C2(C(F)F)CCC2)cc1	630099830	DAPHLQSXTKKSFX-UHFFFAOYSA-N	269.247	2.759	0	50	CFAA	
C[C@@H]1OCCC[C@H]1C(=O)Nc1ccnn1Cc1ccccc1	276717701	YWTPAGUTHZAPLH-DZGCQCFKSA-N	299.374	2.685	0	50	CFAA	
O=C(N[C@@H]1CC[C@H](Cc2ccccc2)C1)[C@@H]1CCCO1	187760284	NZNFAVCSJFWZSE-OAGGEKHMSA-N	273.376	2.693	0	50	CFAA	
Cc1occc1[S@](=O)CC(=O)N[C@H](C)c1ccccc1	189653871	ISXGSHOUHMQYJP-BIBXISHDSA-N	291.372	2.573	0	50	CFAA	
CCn1c(C)nnc1SCCCN1CCCCC1	191826975	ZUTKIRXIZONBHX-UHFFFAOYSA-N	268.430	2.575	0	50	CFAA	
C[C@@H](CCN1CCO[C@]2(CCOC2)C1)c1ccccc1	194710323	UOHRHBOMWIHQBM-DOTOQJQBSA-N	275.392	2.672	0	50	CFAA	
COc1cc2ccccc2cc1CN[C@H]1C[C@H](C(=O)O)C1	581895050	QKYZWBOZRRCEBB-CTYIDZIISA-N	285.343	2.801	0	50	CFAA	
c1cc(CN2CCc3nc[nH]c3C23CCC3)c2c(c1)OCO2	585116866	KTCCUERLAQRUSE-UHFFFAOYSA-N	297.358	2.576	0	50	CFAA	
Cc1cncc(CN2CC[C@](C(=O)O)(c3ccccc3)C2)c1	572049501	PVMREDXDBZTHBM-GOSISDBHSA-N	296.370	2.618	0	50	CFAA	
C=CC(=O)N1CCC(Cc2ccccc2OC)CC1	791346688	WZBWTDKVBKJZGN-UHFFFAOYSA-N	259.349	2.662	0	50	CFAA	
O=C(O)CCC1(NC(=O)OCCCF)CCCCC1	1615001859	CHROQOBVOJQTRC-UHFFFAOYSA-N	275.320	2.640	0	50	CFAA	
Cc1cc(NC(=O)C2(C)CC2)ccc1-n1ccnc1	1628096573	IWKPMUYCRWWLEB-UHFFFAOYSA-N	255.321	2.919	0	50	CFAA	
COc1ccc(CN(C)[C@@H]2CCCC[C@@H]2O)c(F)c1	215180328	ZCUFTCFEPOONSI-CABCVRRESA-N	267.344	2.570	0	50	CFAA	
c1ccc2[nH]c(C3CN(Cc4cscn4)C3)nc2c1	216506687	DUSHEXIARBVIBZ-UHFFFAOYSA-N	270.361	2.619	0	50	CFAA	
Cc1n[nH]c(SCC(=O)c2ccc(Cl)cc2)n1	5730067	YXWKUJHIQPNHPT-UHFFFAOYSA-N	267.741	2.742	0	50	CFAA	
CCc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1cccs1)C3	12653214	GUOIEKCWYVYTJL-VIFPVBQESA-N	298.371	2.661	0	50	CFAA	
CC[C@@H](C)Sc1nc(O)cc(=O)n1-c1ccccc1	13957286	FXVTVSOUVXVCNW-SNVBAGLBSA-N	276.361	2.829	0	50	CFAA	
CCOc1cc(S(=O)(=O)N(CC)CC)c(C)cc1C	16661474	POVRPUUHWLZNIQ-UHFFFAOYSA-N	285.409	2.733	0	50	CFAA	
Cc1cc(C)c(NC(=O)CCCN2CCOCC2)c(C)c1	19566849	MYMPGJXTYMQSIF-UHFFFAOYSA-N	290.407	2.663	0	50	CFAA	
Clc1cccc(OCCCCN2CCOCC2)c1	19607598	FAAUFNXDZLUFER-UHFFFAOYSA-N	269.772	2.831	0	50	CFAA	
Cc1nc2ccccn2c1CN(C)Cc1cscn1	158670325	ZXSBJXZNTSGDIE-UHFFFAOYSA-N	272.377	2.731	0	50	CFAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)oc1C	1857675826	KADXHKJSUJHAQF-NORZTCDRSA-N	291.347	2.754	0	50	CFAA	
CCc1ccc(CNC(=O)N[C@@H](C)C2CCOCC2)cc1	252535634	GNBFAQQTXFHGHB-ZDUSSCGKSA-N	290.407	2.863	0	50	CFAA	
C=CC(=O)NCc1cccnc1Oc1cccc(F)c1	1120550038	UASHYVJREUGPBY-UHFFFAOYSA-N	272.279	2.815	0	50	CFAA	
CCc1ccc(CN(C)Cc2cn(CC)nc2C)o1	426527605	AJEQJBSTDNVPBI-UHFFFAOYSA-N	261.369	2.999	0	50	CFAA	
CCc1nc2ccccc2c(C)c1C(=O)N1CCC1	2325798334	OIGVTJMQJHSZAS-UHFFFAOYSA-N	254.333	2.952	0	50	CFAA	
O=C(O)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1	65156	DRWMSEMPVCLHST-UHFFFAOYSA-N	289.262	2.541	0	50	CFAA	
O=C(O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2)c1	170174	IQZOWCJHDNIYJO-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
COc1ccccc1Cc1nc(-c2cccnc2)no1	235539	QKFHLXDJECULQJ-UHFFFAOYSA-N	267.288	2.731	0	50	CFAA	
COc1ccc([C@@H](O)Cc2nc3ccccc3n2C)cc1	292973	NJYBLCDTNDWAFA-INIZCTEOSA-N	282.343	2.858	0	50	CFAA	
O=C(NN1CCCCC1)c1cccc2ccccc12	348398	UEYTYIYKJZVJIE-UHFFFAOYSA-N	254.333	2.971	0	50	CFAA	
COc1ccc(CCNC(=O)C2CCCC2)cc1OC	1200974	WXXSLWMWPMTWID-UHFFFAOYSA-N	277.364	2.553	0	50	CFAA	biogenic
Fc1ccc(CSc2nnc([C@H]3CCCN3)o2)cc1	1278728	WRPKKFVTJIQUIF-LLVKDONJSA-N	279.340	2.926	0	50	CFAA	
Cc1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1	1927075	IMQOCRZDZRGBOS-UHFFFAOYSA-N	265.316	2.801	0	50	CFAA	
CC(=O)c1cc(CN2CCc3ccccc3CC2)n(C)c1	2356155143	YXFXQQKBTPEPPA-UHFFFAOYSA-N	282.387	2.829	0	50	CFAA	
CCOC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1	2983295	PBWKJCDDDGQFQR-KAMYIIQDSA-N	285.299	2.614	0	50	CFAA	
CCOC(=O)C1CCN(CCOc2ccccc2C)CC1	6703486	VQWXIYVXYUIDGY-UHFFFAOYSA-N	291.391	2.649	0	50	CFAA	
CC[C@H](CO)N(Cc1ccsc1)Cc1cc(C)nn1C	55369156	NXGPMBDENGBXFW-CQSZACIVSA-N	293.436	2.563	0	50	CFAA	
CCCCN(C)C(=O)CSc1ncnc2cc(C)[nH]c12	225542467	ZJKZCIWNSODBKG-UHFFFAOYSA-N	292.408	2.617	0	50	CFAA	
C/C=C/CC(=O)N(CCCO)Cc1ccc(C)s1	55280902	HYJSYPNPBBKUGX-ONEGZZNKSA-N	267.394	2.734	0	50	CFAA	
CCCc1ccc(-n2cnc(CCNC(C)=O)c2)cc1	67588144	OURMWUQLVZUMHU-UHFFFAOYSA-N	271.364	2.503	0	50	CFAA	
Cc1ccc(C)c(-c2n[nH]cc2[C@H]2NCCc3[nH]cnc32)c1	67675982	SQNRFAFMFVOBOI-MRXNPFEDSA-N	293.374	2.652	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCc1ccco1	249694646	PKSJFPMRHJWCKP-HZPDHXFCSA-N	290.407	2.688	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CCC([C@@H](C)O)CC1	136318923	OQWJDWLMCLBLTD-CYBMUJFWSA-N	298.386	2.776	0	50	CFAA	
Cc1cc(NC[C@H](C)n2cncn2)nc(-c2ccccc2)n1	65386545	QJESBSHVFFNRCP-ZDUSSCGKSA-N	294.362	2.717	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@H](c3ncon3)C2)cc1Cl	1363982607	SNFLBAYJQVIVRM-NSHDSACASA-N	291.738	2.661	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)c2c(O)cc(O)cc2O1	1387366	RRWANTVEMKYDHW-NSHDSACASA-N	256.257	2.539	0	50	CFAA	
O=Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]	34426280	RXXKLQAJUWXSEU-UHFFFAOYSA-N	257.245	2.986	0	50	CFAA	
CSc1cnc(NCCc2cccc(O)c2)nc1	252508724	XROMHZSANIHMCN-UHFFFAOYSA-N	261.350	2.559	0	50	CFAA	
CC[C@H](C(=O)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1)c1ccccc1	252676353	WVXSTOQPDNJTMR-SMLCLMEVSA-N	285.387	2.816	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)NCc1cnc2n1CCC2	1363394671	DKHFFYCASSSMAL-OLZOCXBDSA-N	275.396	2.662	0	50	CFAA	
COC[C@@H]1CCCN1Cc1cnn(-c2cccc(F)c2)c1	215881766	UOVSOPNSMUWQLF-INIZCTEOSA-N	289.354	2.622	0	50	CFAA	
O=C(c1ccc(Oc2ncccn2)cc1)N1CCCCC1	72437129	LEOHTBKIIFSANL-UHFFFAOYSA-N	283.331	2.895	0	50	CFAA	
Cc1cc(CN2CC(Oc3ccccc3C)C2)on1	215932368	WWMBQTJRSYQBGT-UHFFFAOYSA-N	258.321	2.555	0	50	CFAA	
Cc1cc(/C=C/c2nc3cnccc3c(=O)[nH]2)ccc1F	151461170	CBJXMHFAMCJMMM-HWKANZROSA-N	281.290	2.936	0	50	CFAA	
C[C@@H]1CCN(Cc2ccccc2)CCN1c1ncccn1	363171347	WOLVZLDNASDHCQ-OAHLLOKOSA-N	282.391	2.577	0	50	CFAA	
O=C(O)CCN1CCC(C(=O)c2ccc(Cl)cc2)CC1	238161315	OIUUDCVKEKWTCV-UHFFFAOYSA-N	295.766	2.709	0	50	CFAA	
O=C(N=c1cccn[nH]1)N1CCCC[C@@H]1c1ccccc1	364968591	PGZBVFCMTQNFPE-CQSZACIVSA-N	282.347	2.658	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2CCCC[C@@H]2C1)N1CCCOCC1	366832251	ORTQTQYHKFIEGN-RRFJBIMHSA-N	265.397	2.842	0	50	CFAA	
Cc1nc(C(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)c(C)s1	215863390	IFOVQQKUPKRRLZ-MPZDIEGVSA-N	276.405	2.878	0	50	CFAA	
CC(C)[C@](C)(CO)NC(=O)c1cnc(-c2ccco2)s1	241383402	MVDBBWQJALZSCP-AWEZNQCLSA-N	294.376	2.540	0	50	CFAA	
Cc1cc(-c2ccc3c(c2)OCCO3)c(O)nc1C	426406324	QTAVJUSGUAMTBL-UHFFFAOYSA-N	257.289	2.842	0	50	CFAA	
CCc1ccc(CN(C)C(=O)c2ccc3nccn3c2)nc1	220139456	HJJADBCRPBCKPS-UHFFFAOYSA-N	294.358	2.564	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)CCc1scnc1C	82099414	VOAWIPKLGKTBMW-UHFFFAOYSA-N	289.404	2.828	0	50	CFAA	
C[C@@H](N(C)C(=O)c1ccc(-n2ccnc2)nc1)C1(C)CC1	176250601	BURGIZKYWIMBLY-GFCCVEGCSA-N	284.363	2.528	0	50	CFAA	
C[C@H](c1ccncn1)N(C)C(=O)c1cc2ccccc2n1C	220439526	DAMNOPZKQBKPRX-GFCCVEGCSA-N	294.358	2.802	0	50	CFAA	
CCCc1nnc(N[C@H](C)Cc2cccc(C)n2)o1	95363014	OYBRAONQDIQFDK-LLVKDONJSA-N	260.341	2.769	0	50	CFAA	
C[C@@H]1C[C@H](CN2CCCN(C3CCCC3)CC2)CCO1	334307776	DOGPIUPIHYORGH-HZPDHXFCSA-N	280.456	2.752	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NCC[C@H]1CCCN1	97653962	ANNAXOOWVDCNKX-CYBMUJFWSA-N	261.369	2.567	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](CNc1nc(C)cnc1C)C2	91858496	YDHQNXTWHCKHFU-CYBMUJFWSA-N	299.374	2.765	0	50	CFAA	
CCc1ccc(Cn2ncnc2[C@H](O)CCSC)cc1	91779887	BZSZIUGLBVRCFB-CQSZACIVSA-N	291.420	2.675	0	50	CFAA	
C[C@@H](NC(=O)CCCc1cn[nH]c1)C1=CCCCC1	96131015	KLUTXLSCHJIKEX-GFCCVEGCSA-N	261.369	2.738	0	50	CFAA	
O=C1[C@H]2[C@H]3[C@H]4[C@H]5[C@H]([C@@H]6CC[C@@H]1[C@H]6[C@@H]52)[C@H](CO)[C@@H]4[C@H]1CCC[C@H]13	247802320	WOESDCFKYMNVND-XQZTZPKHSA-N	298.426	2.604	0	50	CFAA	
COc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2CO)cc1	252481393	CKJNBFHVKVYIDL-PKOBYXMFSA-N	297.398	2.903	0	50	CFAA	
CC(C)C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O	159141853	OUOJIEVRJDHNMJ-LLVKDONJSA-N	255.358	2.859	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCC1(N(C)C)CCCCC1	584887653	KRRGCLVZEOVTMU-OAHLLOKOSA-N	292.471	2.688	0	50	CFAA	
CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NC1CCC1)(C3)C2	952983919	XTYPBFMTHHZUKC-VJUNAUMWSA-N	277.408	2.767	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	1565506402	SXURIJUHGWRHFK-LZWOXQAQSA-N	287.407	2.630	0	50	CFAA	
OCc1ccc(C(F)(F)F)c(Br)c1	85223418	JYYKPISNWWYHOY-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	in-vitro
Cn1cccc1C(=O)N[C@@H]1C[C@@H]1c1ccc(F)cc1F	584906879	LVJAZXXJULCKEK-DGCLKSJQSA-N	276.286	2.589	0	50	CFAA	
OCc1ccccc1CNc1cc(Br)ccn1	170083804	FDKOSHUPHHTLAY-UHFFFAOYSA-N	293.164	2.949	0	50	CFAA	
CSC[C@H](C)C(=O)N[C@H](C)c1ccccc1N(C)C	585130587	VRCBMNCZUCBHSP-NWDGAFQWSA-N	280.437	2.929	0	50	CFAA	
CN(Cc1ccns1)Cc1cccc2c1OCCO2	585138187	TWVSZAQXVLMCLZ-UHFFFAOYSA-N	276.361	2.546	0	50	CFAA	
Cc1ccc2cc(C(=O)N[C@H]3CCC[C@H]3CCO)ccc2n1	189102686	FTBWLTCGYAZAHK-BBRMVZONSA-N	298.386	2.824	0	50	CFAA	
O[C@H](COc1cccc2ccccc12)CN1CC[C@@H]2C[C@H]2C1	661977932	MWRKALZUWUKNJS-IKGGRYGDSA-N	297.398	2.921	0	50	CFAA	
Cc1nccc(N2CCC[C@H](C(=O)CC(C)C)C2)n1	1506400540	KHIIFWMBPUDNNY-ZDUSSCGKSA-N	261.369	2.617	0	50	CFAA	
Cc1cccc(OC2CN(c3noc(C4CC4)n3)C2)c1	1506417902	PJZYTVCATQNBMK-UHFFFAOYSA-N	271.320	2.523	0	50	CFAA	
CCOc1ccc(-c2cn(CCCCCO)nn2)cc1	585091534	VVVFZZVRAFGQIH-UHFFFAOYSA-N	275.352	2.506	0	50	CFAA	
CC[C@H]1SCCn2c(CCc3ccccc3O)nnc21	1772813112	WLXARBGDLKTXBC-CYBMUJFWSA-N	289.404	2.967	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)Cn1cnc2ccccc21	5199049	IEWBANBMHYREDX-OLZOCXBDSA-N	271.364	2.731	0	50	CFAA	
CCc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1	5658339	YUIUNEBXHCNSIZ-UHFFFAOYSA-N	293.363	2.867	0	50	CFAA	
O=C(NC1CCCC1)C1(c2ccccc2)CCOCC1	16985143	DDZUTBHHGNKUKI-UHFFFAOYSA-N	273.376	2.794	0	50	CFAA	
O=C(Cc1ccccc1)N1CCN(C[C@@H]2CC=CCC2)CC1	19790060	ZONZVGRQOSCENA-GOSISDBHSA-N	298.430	2.730	0	50	CFAA	
N[C@H]1CCCC12CCN(c1cnc3ccccc3n1)CC2	1857679327	UNEUUNOGAIMWSX-HNNXBMFYSA-N	282.391	2.728	0	50	CFAA	
C[C@@H](N)C(=O)N1CCc2cc(-c3ccccc3)ccc21	156104779	JYWBGPNOGMXQHQ-GFCCVEGCSA-N	266.344	2.590	0	50	CFAA	
Cc1cc(CN2CCCC[C@@H]2c2nc[nH]n2)ccc1F	585140434	DVPGUMFMHHPUPP-CQSZACIVSA-N	274.343	2.979	0	50	CFAA	
C=CC(=O)Nc1cccc(-c2nc(C3CC3)no2)c1	888098791	QDVFDZPEJXUOKL-UHFFFAOYSA-N	255.277	2.739	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)CC1=CCCCC1	263499943	KOQCQCZMLCPGPZ-DGCLKSJQSA-N	265.353	2.589	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cc3ccccc3s2)C[C@H]1CN	163658712	FVKGZTXSRAZAHR-DGCLKSJQSA-N	288.416	2.958	0	50	CFAA	
CCCc1nnc(NCC(C)(C)N2CCCCC2)o1	95380035	FROJBGCMJMBUSC-UHFFFAOYSA-N	266.389	2.699	0	50	CFAA	
O=C(Nc1ccc(Cc2ccncc2)cc1)[C@@H]1CCCO1	1422630	RRGLGTMKFMVERZ-INIZCTEOSA-N	282.343	2.790	0	50	CFAA	
C=CC(=O)Nc1ccccc1C(=O)NCc1ccccc1	2069391545	WYEWWSAAPNABEW-UHFFFAOYSA-N	280.327	2.741	0	50	CFAA	
C[C@@H](C(=O)O)N(Cc1c(F)cccc1Cl)C(=O)C1CC1	2325780768	NXJMADVGMGARBS-QMMMGPOBSA-N	299.729	2.691	0	50	CFAA	
Cc1cnnc(-c2noc(-c3ccc(Cl)cc3O)n2)c1	2325823552	WYEROPVBZWPTSE-UHFFFAOYSA-N	288.694	2.861	0	50	CFAA	
COc1cc(C)c(NC(=O)[C@H]2CCCN2C(C)C)cc1F	935451010	DEDPJJPNODSYJG-CQSZACIVSA-N	294.370	2.954	0	50	CFAA	
O=C(NC(=O)c1ccccc1)Oc1ccc(F)cc1	291444	JFVWIXNCQVXDRL-UHFFFAOYSA-N	259.236	2.755	0	50	CFAA	
COc1ccc(C(=S)N2CCCCC2)cc1O	306131	DEKJYTCHDPLEQM-UHFFFAOYSA-N	251.351	2.562	0	50	CFAA	
Cc1cc(C)[n+](CC[n+]2c(C)cc(C)cc2C)c(C)c1	405018	ATACBVPAGHRTQO-UHFFFAOYSA-N	270.420	2.812	0	50	CFAA	
Cc1ccc(CC(=O)Nc2ccc3c(c2)OCO3)cc1	471196	PNKXDCTXFSWWKO-UHFFFAOYSA-N	269.300	2.905	0	50	CFAA	
COCCNC(=O)c1sc2ccccc2c1Cl	2902692	FOSMBPHYIRJQDA-UHFFFAOYSA-N	269.753	2.931	0	50	CFAA	
Cc1ccc(NC(=O)[C@@]2(C)CC2(Cl)Cl)nc1	2998948	JNJHDLXJPRQIIA-SNVBAGLBSA-N	259.136	2.912	0	50	CFAA	
CCC(CC)NCc1cc(OC)c(OC)c(OC)c1	4685549	GCXHLFMXRIUUMO-UHFFFAOYSA-N	267.369	2.991	0	50	CFAA	
C[C@H](O)CNCCCSc1ccc(Cl)cc1	4833092	KSNXJFLQEMEIPR-JTQLQIEISA-N	259.802	2.793	0	50	CFAA	
C[C@H](NC[C@H](c1ccco1)N1CCCC1)c1ccn(C)n1	414059648	WWEJDVMKUUWDTK-DZGCQCFKSA-N	288.395	2.501	0	50	CFAA	
OCC[C@H]1CCCN(c2nc(Cl)nc3sccc23)C1	227426617	SJDLBGVLMCIFSG-SECBINFHSA-N	297.811	2.944	0	50	CFAA	
CC(C)Cc1ccc(CN2[C@H]3CC[C@@H]2CC(=O)NC3)cc1	65395583	MFWJLFOQSHKTKQ-SJORKVTESA-N	286.419	2.738	0	50	CFAA	
Cc1ccsc1CNC[C@]1(O)CCCN2CCCC[C@@H]21	63845020	HHYKZGIFDVXNSW-HZPDHXFCSA-N	294.464	2.526	0	50	CFAA	
CCCc1cc(N(C)C[C@@H]2CCCCO2)n2nccc2n1	72140185	HFJVKRADFIJDLV-AWEZNQCLSA-N	288.395	2.687	0	50	CFAA	
O=C(c1cccnc1N1CCCCC1)N1CCCCCO1	351683954	GNVLTNQUFDZOGR-UHFFFAOYSA-N	289.379	2.630	0	50	CFAA	
c1ccc(CCc2n[nH]c([C@@H]3CCCCO3)n2)cc1	65395717	NGZBWTSCWXJSHH-ZDUSSCGKSA-N	257.337	2.832	0	50	CFAA	
CC(C)c1cc(Cn2ccnc2[C@H]2CCOC2)on1	71761458	GFRKDVNFHALWRX-NSHDSACASA-N	261.325	2.547	0	50	CFAA	
C[C@H](NC(=O)NC[C@H]1CCCO1)[C@@H](C)c1ccccc1	229849587	JTFUSIBZQBZJFI-VNHYZAJKSA-N	276.380	2.657	0	50	CFAA	
CC[C@H](Cn1ccnc1)n1cnc2cc(C)ccc2c1=O	32593257	SCTQRKCXHIUNHS-CYBMUJFWSA-N	282.347	2.553	0	50	CFAA	
C[C@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C	2020048	NARHAGIVSFTMIG-OAHLLOKOSA-N	296.414	2.798	0	50	CFAA	biogenic,in-man
Cc1nc(C(C)(C)NC(=O)[C@H](C)c2ccccc2F)no1	330695387	UGCNSVCUDZIPGF-SECBINFHSA-N	291.326	2.672	0	50	CFAA	
CCc1cc(C)c(C(=O)Nc2nc(C)cc(C)n2)o1	330929347	YLZLHFLFAFHSEK-UHFFFAOYSA-N	259.309	2.810	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)[C@H]2CN(C)C[C@@H]2C)c2ccccc21	253432412	YYMZOAOKBYQABS-KNPMLCFXSA-N	272.392	2.549	0	50	CFAA	
CCc1ccc(CN2CCN(C(C)C)[C@H](CCO)C2)cc1	39518812	LGMHSZBOUWEOPO-GOSISDBHSA-N	290.451	2.526	0	50	CFAA	
O=C(NCc1ncc[nH]1)[C@@H](c1ccccc1)C1CCCC1	216402059	XSZQWYVSJAXJIF-INIZCTEOSA-N	283.375	3.000	0	50	CFAA	
NC(=O)c1cccc(C(=O)N2CC[C@H]2c2ccccc2F)c1	374069320	OTIUKELUZAQGHY-HNNXBMFYSA-N	298.317	2.512	0	50	CFAA	
CCN(Cc1cnn(C)c1)Cc1cccc(F)c1C	215684730	HGRNTLSDULIZKI-UHFFFAOYSA-N	261.344	2.890	0	50	CFAA	
Cc1cc(CNc2cc(C(C)C)nc3ccnn23)nn1C	72412466	MJLDQJATRLPRJG-UHFFFAOYSA-N	284.367	2.507	0	50	CFAA	
O=C(NCc1cnc2ccccc2c1)c1ccncc1F	215833984	IVRHICZTWISBSH-UHFFFAOYSA-N	281.290	2.699	0	50	CFAA	
CCCOCC(=O)N1CC(Cc2ccccc2Cl)C1	374528649	CSNKPBIWVCIXOJ-UHFFFAOYSA-N	281.783	2.768	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCC(c2ccn[nH]2)CC1	128181195	ZLMKDPRYBUWGQZ-AEGPPILISA-N	257.381	2.801	0	50	CFAA	
CC[C@H]1CN(C)c2ccccc2CN1CCCC(=O)O	131879703	CWNNZCKFZBUECK-AWEZNQCLSA-N	276.380	2.582	0	50	CFAA	
C[C@@H]1C[C@@H](c2cccc(F)c2)N(CCC(=O)O)C1	237578579	WYFZKBIDUWYQAQ-MFKMUULPSA-N	251.301	2.683	0	50	CFAA	
c1cncc([C@@H]2CCCN2CCc2cscn2)c1	450628739	NONJHGGPZIRWBO-AWEZNQCLSA-N	259.378	2.918	0	50	CFAA	
CN(C)[C@@H]1CCCN(C(=O)c2cc3ccccc3cn2)CC1	72163180	ZUPXBGLLANIYJM-MRXNPFEDSA-N	297.402	2.791	0	50	CFAA	
Cc1ccc(C(=O)N2CCC(Cc3ncc[nH]3)CC2)nc1C	335607155	PRRHBYZWJRUMIQ-UHFFFAOYSA-N	298.390	2.516	0	50	CFAA	
COC(=O)C1=C(C)CCC[C@@]1(C)CC(OC)OC	43762360	JDKHARSKLXFKJD-AWEZNQCLSA-N	256.342	2.675	0	50	CFAA	
C[C@@H]1CCCN(C(=O)[C@@H](C)OCC(F)(F)F)CC1	130444051	GPWHGXNCQLVXIQ-NXEZZACHSA-N	267.291	2.602	0	50	CFAA	
O=C([C@H](O)c1ccccc1)N1CCC[C@@H]1c1ccco1	174907340	CTYFCINHTNLMKV-UKRRQHHQSA-N	271.316	2.677	0	50	CFAA	
CC(C)n1ccc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1	97696133	JHVOQHVXOUHLOZ-HZSPNIEDSA-N	273.380	2.796	0	50	CFAA	
CN(C(=O)c1cccnn1)[C@@H]1CCCc2ccccc21	91460701	NCLPLWWSIYBLBW-OAHLLOKOSA-N	267.332	2.626	0	50	CFAA	
O=C1OCCN1Cc1cc(C2CCCCC2)no1	95507489	XBUCIADPOJFYTH-UHFFFAOYSA-N	250.298	2.675	0	50	CFAA	
CC(C)(C)c1cc(-c2cn(Cc3ccoc3)nn2)n[nH]1	92061594	KFBINSGPYPQWBK-UHFFFAOYSA-N	271.324	2.607	0	50	CFAA	
CCOC(=O)[C@H]1CCC[C@H]1NC(=O)OCc1ccccc1	96024980	HHLVBYDRFDRWTE-UONOGXRCSA-N	291.347	2.645	0	50	CFAA	
CCN(CCNc1nnc(C)o1)c1cccc(C)c1	95355529	WPQVHTOEBBHYNP-UHFFFAOYSA-N	260.341	2.625	0	50	CFAA	
CCCc1nnc(N[C@H](C)c2ccc3c(c2)OCCO3)o1	95356361	CIQYGWMDCGWTPM-SNVBAGLBSA-N	289.335	2.966	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N1C[C@H](C)N(C)[C@H](C)C1	294221355	NAYLKFVTTMLZGR-OKILXGFUSA-N	275.396	2.860	0	50	CFAA	
Cc1ccoc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1	298375370	AXOWDIQMIXNGIH-INIZCTEOSA-N	298.386	2.982	0	50	CFAA	
CC1(C)[C@H](Nc2ccncc2Cl)[C@H]2CCO[C@H]21	267433763	XKAWRWQSAQYDHK-GGZOMVNGSA-N	252.745	2.960	0	50	CFAA	
CSC[C@H]1CCCN(C(=O)c2c(C)cc(C)nc2O)C1	294524372	FLCOGUGSHVMRET-LBPRGKRZSA-N	294.420	2.619	0	50	CFAA	
CN(Cc1cccc2cnccc12)C(=O)[C@@H]1CCCNCC1	299773788	FSOZRZYTUFWZPM-CQSZACIVSA-N	297.402	2.583	0	50	CFAA	
CSCC[C@@H](C(=O)Nc1ccccn1)n1cccc1	575443138	XEHKZFWGGRYYBG-LBPRGKRZSA-N	275.377	2.816	0	50	CFAA	
Cc1cc(Cn2cnc3c(C)c(C)ccc3c2=O)ccn1	584901686	MEPHOYHYAMFJBH-UHFFFAOYSA-N	279.343	2.765	0	50	CFAA	
O[C@@H]1CCCC[C@@H]1N1CCC[C@H](n2cnc3ccccc32)C1	685939712	FSRNLNFGTHULGV-JCGIZDLHSA-N	299.418	2.977	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H]2NC(=O)N[C@@H]1CCO[C@@H](C)C1	271244304	IYDCHJBAKZGLBJ-BJJXKVORSA-N	288.391	2.849	0	50	CFAA	
CC(C)C[C@@]1(CO)CCCN1C(=O)c1ccoc1Cl	277763190	OYHQAZCYMNWPRS-CQSZACIVSA-N	285.771	2.946	0	50	CFAA	
Cc1c(Cl)cccc1CN1CCC(OCC(=O)O)CC1	1615554135	WUNUVOOEVHZNQP-UHFFFAOYSA-N	297.782	2.714	0	50	CFAA	
CCOc1ncccc1C(=O)Nc1onc(C)c1CC	1506404932	SNCZEKGUIHIJOC-UHFFFAOYSA-N	275.308	2.591	0	50	CFAA	
CC(C)Cc1cc(C(=O)Nc2cnn(C(C)C)c2)n(C)n1	1529098324	ACPVHWAGKVMUSU-UHFFFAOYSA-N	289.383	2.648	0	50	CFAA	
CCCc1cnc(C)nc1N(C)Cc1nccs1	1529119460	HYVHYGZZTWUOTO-UHFFFAOYSA-N	262.382	2.830	0	50	CFAA	
C[C@@]1(NC(=O)c2snc(O)c2Cl)CC=CCC1	333587261	AVTLLJIPGAURCB-LLVKDONJSA-N	272.757	2.731	0	50	CFAA	
CCCCOC[C@@H](O)Cn1c(C)nc2ccccc21	2991143	QSQGPBRFMXHCAZ-ZDUSSCGKSA-N	262.353	2.522	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O	148956032	FWOIYCWMKBOPEY-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
O=C([C@@H]1CSCCS1)N1CCC(F)(C2CC2)CC1	928995579	BUVNRWZXTJGOLJ-NSHDSACASA-N	289.441	2.576	0	50	CFAA	
CCCc1cnc(N2CCC(c3ccnc(O)c3)CC2)nc1	1772815650	QXOHJVPXTYZYED-UHFFFAOYSA-N	298.390	2.914	0	50	CFAA	
CN(C)CCNC(=O)C1c2ccccc2Oc2ccccc21	5452147	ILQLLUVPSDDJQW-UHFFFAOYSA-N	296.370	2.602	0	50	CFAA	
O=C(Nc1ccsc1)[C@@H]1CC(=O)N(C2CCCCC2)C1	605526450	NGVVDNMIEPLMMI-LLVKDONJSA-N	292.404	2.868	0	50	CFAA	
Cc1c(C(=O)NC[C@H]2CCCC[C@@H]2O)cnc2ccccc12	335220436	DDILRAPNJVNJPI-DYVFJYSZSA-N	298.386	2.824	0	50	CFAA	
CC(C)[C@H]1CCN1C(=O)c1cccc(Cn2ccnc2)c1	343243370	ZUNZMOQDVFLYTQ-MRXNPFEDSA-N	283.375	2.802	0	50	CFAA	
Cn1nc(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)cc1C1CC1	345453313	SIWDIJRUWBSGJB-UONOGXRCSA-N	299.349	2.723	0	50	CFAA	
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1cccc(F)c1	6697766	QCZABUMUSYOOIU-GXFFZTMASA-N	271.357	2.683	0	50	CFAA	
Cc1cnc(O)n1-c1ccc(C(=O)N2CCC[C@H]3C[C@@H]32)cc1	804299762	SAEJSVLCFPCJHC-ZFWWWQNUSA-N	297.358	2.511	0	50	CFAA	
c1ccc(NCCNc2cc(NC3CC3)ncn2)cc1	840265133	VNCACJSSIBGFSK-UHFFFAOYSA-N	269.352	2.575	0	50	CFAA	
Cc1nc2cc(-c3cnc4[nH]nnc4c3)ccc2s1	1243937911	ZHZQMSFUQWRYHV-UHFFFAOYSA-N	267.317	2.938	0	50	CFAA	
CCc1cc(N2CCC(c3cn[nH]c3)CC2)nc(CC)n1	892213489	ZMRHWXZUMPLFHX-UHFFFAOYSA-N	285.395	2.709	0	50	CFAA	
OC1[C@H]2CCC[C@H]1CN(c1ncccc1C(F)(F)F)C2	253414531	RUFAPKSCPORSKB-UWVGGRQHSA-N	286.297	2.698	0	50	CFAA	
CC(C)(O)[C@H]1CCCN1c1ncc(C(F)(F)F)s1	302772385	NKRHZYWXMLJARQ-SSDOTTSWSA-N	280.315	2.902	0	50	CFAA	
Cc1nn(C)c(Cl)c1C(=O)c1ccc(F)cc1	71772124	BGABJNBVQDIHRO-UHFFFAOYSA-N	252.676	2.752	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2ccsc2)c1C	334467591	WTERVGKLWXALGO-UHFFFAOYSA-N	274.345	2.668	0	50	CFAA	
CCn1cc(CN(C)Cc2scnc2C)c(C)n1	584889391	QQYJPBVYJISNMX-UHFFFAOYSA-N	264.398	2.608	0	50	CFAA	
CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3)nc2c1	49452	LPTVYSBITQDECD-UHFFFAOYSA-N	281.267	2.780	0	50	CFAA	
Cc1[nH]c2ncnc(N3CCC4(CC3)OC[C@H]3C[C@@H]34)c2c1C	2325789509	UVIRGFKPJSXKIE-OLZOCXBDSA-N	298.390	2.580	0	50	CFAA	
COc1ccccc1-c1cn(-c2ccc(C)nc2)nn1	2325818284	INYNQVVALDAABT-UHFFFAOYSA-N	266.304	2.646	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)NCC[C@@H]1CC2CCC1CC2	2325843116	VPUXXTGGSWOFSG-MGBPRESASA-N	250.386	2.910	0	50	CFAA	
Cc1ccc([C@@H](O)CN[C@H](C)CCc2cccnc2)o1	866271957	RGDXTQVHTNTMES-DOMZBBRYSA-N	274.364	2.627	0	50	CFAA	
CCCC[C@@H](CC)C(=O)ON1C(=O)c2ccccc2C1=O	200319809	QOFDEYBYBBYXGG-LLVKDONJSA-N	289.331	2.957	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1c(C)cc(C)cc1C	29452	PHPZLCWGEQFFHJ-LBPRGKRZSA-N	255.383	2.689	0	50	CFAA	
O=C(O)c1cc(-c2ccncc2)nc2ccccc12	65268	IBXRRNLSWGROLA-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	in-vitro
Cc1ccc(C)c(S(=O)(=O)n2cnc3ccccc32)c1	79651	SIOTUUAAAKIOTD-UHFFFAOYSA-N	286.356	2.890	0	50	CFAA	
COc1ccccc1NC(=S)NC(=O)c1cccs1	331165	UGSZANBDAOJZNX-UHFFFAOYSA-N	292.385	2.884	0	50	CFAA	
Oc1ccc(Br)cc1Br	358476	FAXWFCTVSHEODL-UHFFFAOYSA-N	251.905	2.917	0	50	CFAA	endogenous,in-man
COc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccnc1	367808	KNDLQBGRSMLCFQ-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1C	615449	AWJJYONBSJNQOB-UHFFFAOYSA-N	262.378	2.917	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H](CC(=O)O)[C@H]2CCCO2)c1	2891903	UXOGNZWPOHTBFS-GXTWGEPZSA-N	291.347	2.512	0	50	CFAA	
CCCCC1(CCCC)C(=N)N(C)C(=O)NC1=O	3160102	FJWMAXKOSYSWII-UHFFFAOYSA-N	253.346	2.512	0	50	CFAA	biogenic
CC(C)C[C@@H](CCC(=O)Nc1ccccn1)C(=O)O	4839211	XWBNVCBVKSBKFZ-LLVKDONJSA-N	264.325	2.547	0	50	CFAA	
Cc1ccc(N2C[C@H](C(=O)NC(C)C)CC2=O)cc1Cl	4998710	KQTAUQUHPMQKNX-LLVKDONJSA-N	294.782	2.526	0	50	CFAA	
COc1ccccc1NC(=O)N[C@@H](C)c1ccncc1	6714002	NOYFMGLLSUAKAW-NSHDSACASA-N	271.320	2.973	0	50	CFAA	
Cc1ccnc(SCC(=O)NC2CCCCCC2)n1	6731994	VLKHFMRFGJJJON-UHFFFAOYSA-N	279.409	2.716	0	50	CFAA	
CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C(C)(C)C	9159171	PDHWMAQAPDUTBG-UHFFFAOYSA-N	286.375	2.984	0	50	CFAA	
CCn1cc(CNCC2CCNCC2)c2ccccc21	20968442	LLEVDQQDYYZRJA-UHFFFAOYSA-N	271.408	2.750	0	50	CFAA	
CCOC(=O)C(=CNc1cccc(C)c1C)C(=O)OCC	100434168	HTOMSZOUPFOAKU-UHFFFAOYSA-N	291.347	2.725	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1cccc(F)c1	55544103	SMAUWOWLRGQSAK-AWEZNQCLSA-N	265.328	2.743	0	50	CFAA	
Cc1n[nH]cc1CNC1(c2nccs2)CCCC1	116373985	FGZLRBUPHNQMBC-UHFFFAOYSA-N	262.382	2.734	0	50	CFAA	
C[C@H](O)CCN(C)CCC(=O)c1ccc(Cl)cc1	135666804	VBIWJLLXSWTNJN-NSHDSACASA-N	269.772	2.616	0	50	CFAA	
CN(C)c1nccnc1NCCSc1ccccc1	302198792	QGVRQCPRTUIHGG-UHFFFAOYSA-N	274.393	2.747	0	50	CFAA	
Cc1ccc(SCCCN2CCOCC2)cc1	20653029	NPTPWUUCDCCKSN-UHFFFAOYSA-N	251.395	2.809	0	50	CFAA	
Cc1c[nH]cc1C(=O)NCC1CCN(c2ccccc2)CC1	352150017	RJTLFTTWBOIZLJ-UHFFFAOYSA-N	297.402	2.970	0	50	CFAA	
NC(=S)N1N=C(c2cccs2)C[C@@H]1c1cccnc1	35323114	LKONMIIBUIMVFO-LLVKDONJSA-N	288.401	2.538	0	50	CFAA	
O=C(NC(C(F)(F)F)C(F)(F)F)N1CCCCC1	3188906	AFAWTPQMGDCXJQ-UHFFFAOYSA-N	278.196	2.675	0	50	CFAA	biogenic
C[C@H]1CCCC[C@H]1CC(=O)NCc1cnc2n1CCC2	1363394673	DKHFFYCASSSMAL-STQMWFEESA-N	275.396	2.662	0	50	CFAA	
COc1cccc(NC(=O)c2cc(C(F)(F)F)nn2C)c1	4727283	ZVFYJJCGRIBHDL-UHFFFAOYSA-N	299.252	2.700	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCC[C@@](C)(O)CC1	215917236	OEGFGWLRVIVWCT-OAHLLOKOSA-N	285.334	2.710	0	50	CFAA	
C1CC[C@@H](CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)OC1	328629451	IFXGTMKRJOKKAS-XJKSGUPXSA-N	289.423	2.995	0	50	CFAA	
O=C1CCC(=O)N1Cc1nc([C@H]2C[C@H]3CC[C@H]2C3)cs1	329876535	IDBRQNAQLRIXLK-DCAQKATOSA-N	290.388	2.696	0	50	CFAA	
O=C(O)c1ccc2nccc(Br)c2c1	35270027	LXDXJSHQARTINV-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(NC(=O)C2(C)CCC2)CC1	492886183	ZNUOOCSMIAMAPA-UHFFFAOYSA-N	296.411	2.692	0	50	CFAA	
CN(CCC[C@H]1CCCO1)Cc1cccc2nonc12	215553012	LBSKCXKODCFBOF-ZDUSSCGKSA-N	275.352	2.614	0	50	CFAA	
COc1ccc(Cc2noc([C@H]3OCC[C@@H]3C)n2)cc1	128731529	CGQJTNWSZYDOAD-HZMBPMFUSA-N	274.320	2.767	0	50	CFAA	
OCc1cccc(CNc2cc(N3CCCCC3)ncn2)c1	189830008	QUZJVXASZLAMIB-UHFFFAOYSA-N	298.390	2.571	0	50	CFAA	
CN(C)C1(CN[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)CCOCC1	239869367	CYUZJUDQRFPCNZ-OVYGPGRDSA-N	292.467	2.512	0	50	CFAA	
CN(C)[C@H]1CCCCN(Cc2cccc(-n3cccn3)c2)C1	82108598	MUPGLSYMBLNGOL-SFHVURJKSA-N	298.434	2.788	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCc1ccc(C(=O)O)o1	426526867	MOTAKLDWVVAGHE-GFCCVEGCSA-N	299.326	2.714	0	50	CFAA	
Cn1ccc(-c2cccc3cc(C(=O)O)ccc23)n1	221528105	ZORTYRYPIYWZHT-UHFFFAOYSA-N	252.273	2.939	0	50	CFAA	
Cc1noc(C)c1CN(C)c1nnc(C(C)(C)C)o1	95383013	WURPTSPZAWXIAO-UHFFFAOYSA-N	264.329	2.608	0	50	CFAA	
C[C@H](NC(=O)c1c[nH]c(C(F)(F)F)c1)c1cscn1	617821203	MIOOREJVTPWDBJ-LURJTMIESA-N	289.282	2.981	0	50	CFAA	
CCOc1cc(S(=O)(=O)NCC(C)C)c(C)cc1C	230514230	PUPPQIVJWOEUFC-UHFFFAOYSA-N	285.409	2.636	0	50	CFAA	
CCN1CCC[C@H]1CNC(=O)[C@@H](CC(C)C)n1cccc1	334160312	AWRZSCOGKGAYJC-JKSUJKDBSA-N	291.439	2.676	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC[C@@H]2c2ncc[nH]2)no1	162330403	VCLDCCPWWXCAIG-GFCCVEGCSA-N	288.351	2.889	0	50	CFAA	
Cc1ccccc1C(C)(C)C(=O)N1CCC[C@H]([C@@H](C)N)C1	179218067	KPKBBEBDEUAOPX-CABCVRRESA-N	288.435	2.858	0	50	CFAA	
CC[C@]1(CO)CCCN(CCOc2ccccc2)C1	91780659	IZLXUCZUYVIOOE-INIZCTEOSA-N	263.381	2.550	0	50	CFAA	
CC(C)Oc1ccccc1-c1cnn(C)c1C(=O)O	534581258	OPMFLPAPURIMIY-UHFFFAOYSA-N	260.293	2.573	0	50	CFAA	
CN(CCn1cnc2ccccc21)CC1(CO)CCCC1	244748752	ONTCODGHOJXOAT-UHFFFAOYSA-N	287.407	2.521	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCCN(c2ccccc2F)C1	245759123	ZACYIEGRYIVYDK-AGIUHOORSA-N	276.355	2.567	0	50	CFAA	
Cc1sccc1CN1CC[C@H](O)C12CCCC2	294083439	ZDFCYJXKEODWHB-ZDUSSCGKSA-N	251.395	2.936	0	50	CFAA	
CC[C@H](CSC)NC(=O)N1C[C@@H](C)S[C@H](C)C1	538143048	DHTCNKVBNPWROT-GMTAPVOTSA-N	276.471	2.663	0	50	CFAA	
CO[C@@H]1CCC[C@@H]2[C@H]1C2(Br)Br	257357519	OLRVKYLBEIFIAW-FSDSQADBSA-N	283.991	2.917	0	50	CFAA	
CC(C)n1ccc(C(=O)NCc2ccc(F)cc2)n1	353345829	LNEKDDDRHINJQA-UHFFFAOYSA-N	261.300	2.533	0	50	CFAA	
Fc1ccc(F)c(C2(N[C@@H]3CCCOC3)CC2)c1	534655252	WDUYGOIUZCIGAU-LLVKDONJSA-N	253.292	2.723	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)NCCc1nnc(C)s1	584895596	RZFXWCJPSYTJRB-LBPRGKRZSA-N	294.424	2.529	0	50	CFAA	
Cc1cc(=NCCn2ccnc2C)c2cc(F)ccc2[nH]1	1337954436	YKFZKDNIUVBIHD-UHFFFAOYSA-N	284.338	2.721	0	50	CFAA	
Cc1nnc(CN(C(=O)c2cccnc2C)C(C)(C)C)o1	1361761036	DCRGIDVNKOQQAW-UHFFFAOYSA-N	288.351	2.522	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1snnc1C(C)C	243919536	BORPQVHYJDLBDY-UHFFFAOYSA-N	280.397	2.898	0	50	CFAA	
CCn1cc(CNC[C@@H]2CCN(c3ccccc3C)C2)cn1	952868299	JAZWXFDZIPDCHD-INIZCTEOSA-N	298.434	2.828	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cccc(F)c1	136302238	LCEKDNGMTLQWBO-RBJBARPLSA-N	277.295	2.511	0	50	CFAA	
O=C(NCc1ccccc1-n1ccnc1)[C@H]1C[C@H]2C=C[C@@H]1C2	1565516588	NCDBEFQGJHBNEN-LZWOXQAQSA-N	293.370	2.701	0	50	CFAA	
CCOC(=O)c1c(O)c(F)cn1Cc1ccccc1	95933005	YBONUZIUHNJFEK-UHFFFAOYSA-N	263.268	2.558	0	50	CFAA	in-vitro
CC[C@H]1CN(C(=O)c2cnc(Cl)c(C)c2)CCCO1	408519459	PMUUASBZBXUPTL-LBPRGKRZSA-N	282.771	2.685	0	50	CFAA	
CC(C)(C)/C=C/C(=O)NC(C)(C)C(C)(C)C(=O)O	170671944	FHNOEDBTTAFJHD-CMDGGOBGSA-N	255.358	2.594	0	50	CFAA	
Cn1nc(C(=O)O)cc1CN[C@@H](c1ccccc1)C1CCC1	635305681	ICKVAYBOMOCUPT-INIZCTEOSA-N	299.374	2.749	0	50	CFAA	
CCC(CC)C(=O)N[C@@H]1CCCC[C@H]1n1cccn1	193118341	WOKQFUQADNADRC-ZIAGYGMSSA-N	263.385	2.919	0	50	CFAA	
CCc1nc(SCc2cc(C(=O)OC)cs2)n[nH]1	713466047	SZVOFNFGJNHWJE-UHFFFAOYSA-N	283.378	2.508	0	50	CFAA	
COCC1CN(C(=O)[C@@H]2C[C@H](C)CC(C)(C)C2)C1	585131554	ZAVDAKKPNGUXFV-WCQYABFASA-N	253.386	2.554	0	50	CFAA	
O=C1CCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)[C@H](C2CC2)C1	585126060	MXFKLLXXRDLHBM-PCBIJLKTSA-N	275.392	2.783	0	50	CFAA	
CCn1ccnc1CNC(=O)Cc1coc2ccccc12	571513222	DQADTANCWZWDDJ-UHFFFAOYSA-N	283.331	2.508	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(CCOCc2ccccc2)C1	91441465	YEWVJDFGCZXGLC-KRWDZBQOSA-N	291.391	2.780	0	50	CFAA	
c1ccc2c(OCCCN3CCOCC3)cccc2c1	16662273	XZCGJKUWTJXATC-UHFFFAOYSA-N	271.360	2.941	0	50	CFAA	
COC[C@H]1CC[C@H]1NC(=O)N(C)Cc1c(F)cccc1F	1615627493	FPJQSVUGKCMFBW-QMTHXVAHSA-N	298.333	2.531	0	50	CFAA	
CCC[C@H]1CN(c2nc3ccccc3o2)C[C@@H]1NC(C)=O	212717899	AYCSMLQBPKIENN-JSGCOSHPSA-N	287.363	2.569	0	50	CFAA	
CCCc1nc(CNc2ncc(F)c(N(C)C)n2)cs1	1704314873	WYVNYCIVTOGGOD-UHFFFAOYSA-N	295.387	2.703	0	50	CFAA	
C[C@@H](NC(=O)CCC(=O)O)c1ccc2c(c1)CCCC2	11847626	XBBRKXLPNIARMN-LLVKDONJSA-N	275.348	2.607	0	50	CFAA	
CC(C)c1ccc(OCC(=O)Nc2ccon2)cc1	12383047	QJJNRXZNHBJGCO-UHFFFAOYSA-N	260.293	2.816	0	50	CFAA	
COc1ccc(-n2cccc2C(=O)O)cc1Cl	12404897	YSJGTERVXQNXEY-UHFFFAOYSA-N	251.669	2.838	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)Cc2ccc(C)cc2)cc1	16578185	YNFYUEJPUVJVQP-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
Cc1nc(-c2cccnc2)sc1C(=O)NCC(C)C	16652483	UOZXNMAEPOLWDB-UHFFFAOYSA-N	275.377	2.899	0	50	CFAA	
C/C(Cl)=C/CN1CCN(C/C=C(/C)Cl)CC1	19370995	YNERIGSTFHSQPG-LPPGRIHKSA-N	263.212	2.889	0	50	CFAA	
COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[N@@]2C)cc1	1857524784	BJQIWIMEODHOEW-XYJFISCASA-N	267.328	2.933	0	50	CFAA	
COc1cccc(-c2ccc(C(=O)N3CC=CC3)o2)c1	1857687957	NDDVXCQYVMWMQJ-UHFFFAOYSA-N	269.300	2.967	0	50	CFAA	
O=C(c1ccccc1-c1ncc[nH]1)N1C[C@@H]2CCC[C@@H]21	1857690568	NQNKAONAVQIEGU-FZMZJTMJSA-N	267.332	2.701	0	50	CFAA	
O=C(c1csnn1)N(CC[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1	726781902	ZGEHYJLSVFRMRO-SDDRHHMPSA-N	291.420	2.969	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1	16489661	ZUFUTARQUUMMLA-MWDDYTRKSA-N	293.407	2.613	0	50	CFAA	
O=C(O)c1ccc(CN2CCCC[C@H]2c2cn[nH]c2)cc1	263575755	PNDUQBGBEQCFLF-HNNXBMFYSA-N	285.347	2.835	0	50	CFAA	
Cc1cccnc1CNC(=O)Nc1cnn(C(C)(C)C)c1	161574846	WFFWHPNLNLEUSF-UHFFFAOYSA-N	287.367	2.663	0	50	CFAA	
CCOC(=O)c1nc(Cl)c2ccc(F)cc2n1	36075758	VLGMUJVHGFYKJP-UHFFFAOYSA-N	254.648	2.599	0	50	CFAA	in-vitro
Cc1ccc(F)c2oc(C(=O)N3CCc4c[nH]nc4C3)cc12	935032113	HKQYNULOTQNIFB-UHFFFAOYSA-N	299.305	2.802	0	50	CFAA	
COC(C)(C)CCNC(=O)N1CCC[C@H]1c1cc(C)no1	868989461	KAYULNHEUMQHHJ-LBPRGKRZSA-N	295.383	2.645	0	50	CFAA	
C=CS(=O)(=O)CCC(=O)Nc1cccc2ccsc12	952878862	DOCVPIZEWAOXDL-UHFFFAOYSA-N	295.385	2.788	0	50	CFAA	
CC(=O)c1cc(F)c(N2C[C@H]3COCC[C@H]3C2)c(F)c1	1875295194	STLDMSQSFZIIPR-JQWIXIFHSA-N	281.302	2.640	0	50	CFAA	
Cc1cc(O)c(Cl)cc1C(=O)N1CC[C@@H](F)C1	1776005500	CQVDOZUTGAUUFY-MRVPVSSYSA-N	257.692	2.538	0	50	CFAA	
CC(C)(c1nc(-c2ccc(O)cc2)cs1)S(C)(=O)=O	899240551	QIJMZGOBIMGSDW-UHFFFAOYSA-N	297.401	2.795	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CNC2CCSCC2)c(C)c1	32541275	UAOOHDRDWBCARQ-HNNXBMFYSA-N	295.448	2.528	0	50	CFAA	
Cc1ccc([C@@]23OC(=O)C(C)(C)[C@@H]2OC(=O)C3(C)C)cc1	141750	SISDSVFQKDDVBW-YVEFUNNKSA-N	288.343	2.725	0	50	CFAA	
C[C@@H]1CC[C@@H](CC(=O)N2[C@H](CO)C[C@@H]3CCCC[C@@H]32)C1	2325781669	YZJQRBTYLXKHOL-OWYFMNJBSA-N	279.424	2.965	0	50	CFAA	
C[C@@H]1CC[C@H](CC(=O)N2[C@H](CO)C[C@@H]3CCCC[C@@H]32)C1	2325781672	YZJQRBTYLXKHOL-YXMSTPNBSA-N	279.424	2.965	0	50	CFAA	
CC(C)n1cncc1CNC[C@]1(F)CC[C@@H](C(=O)O)CC1	2325789183	BFCBLTRUWZEKLF-JNSHFYNHSA-N	297.374	2.537	0	50	CFAA	
COc1ccccc1-c1nc(-c2ccccn2)no1	496804	JCQQRWFKXLYVTR-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
O=C(Nc1cccc2ccccc12)c1cnsn1	612924	GYTYZPUANOPING-UHFFFAOYSA-N	255.302	2.944	0	50	CFAA	
O=C(C[C@H]1Nc2ccccc2NC1=O)c1ccccc1	1251162	JHKAPHKPMPKZHG-CQSZACIVSA-N	266.300	2.692	0	50	CFAA	
CCc1ccccc1NC(=O)C(=O)NCCc1ccccc1	2994260	QFKONIJVEKRIIG-UHFFFAOYSA-N	296.370	2.546	0	50	CFAA	
CCc1cccc(Nc2nc3ccccc3n3nnnc23)c1	4885769	KVQSXWUTEPSUDL-UHFFFAOYSA-N	290.330	2.979	0	50	CFAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cccnc1	6702478	NOURHNRWNVSZPH-UHFFFAOYSA-N	297.358	2.862	0	50	CFAA	
Cc1nccn1C[C@@H](O)COc1ccc(C(C)C)cc1	6705516	WLWAQUNTEPECTH-OAHLLOKOSA-N	274.364	2.755	0	50	CFAA	
CCc1ccc([C@H](C)NC(=O)c2ccn(CC)n2)cc1	6725374	VDXSZWQXOBRYSU-LBPRGKRZSA-N	271.364	2.956	0	50	CFAA	
Cn1ccnc1CN(Cc1ccsc1)C[C@@H]1CCCO1	55153318	KRHVCHFWMFXYMI-AWEZNQCLSA-N	291.420	2.663	0	50	CFAA	
Cc1cccc(Cn2nc(C)cc2NC(=O)[C@@H]2CCOC2)c1	55404867	UBSAQGPPIBWONL-OAHLLOKOSA-N	299.374	2.523	0	50	CFAA	
CN[C@@H](C)c1cn(-c2ccc(Cl)cc2Cl)nn1	310090304	JBWRDBFZKLOOJR-ZETCQYMHSA-N	271.151	2.855	0	50	CFAA	
Cc1cc(NC(=O)NC[C@H]2CCCOC2)ccc1F	171519508	YQFIOXPPFDPUAZ-LLVKDONJSA-N	266.316	2.682	0	50	CFAA	
O[C@H](CN1CCO[C@@H]2CCCC[C@H]21)c1cc(F)ccc1F	230250241	KCAOOLNXPAUADJ-BZUAXINKSA-N	297.345	2.642	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2Nc1cc(C)nc(N)n1	32533136	SXXZTNFBEHJSSL-CQSZACIVSA-N	284.363	2.865	0	50	CFAA	
CC(C)Cc1nc2ccc(NC(=O)[C@@H]3CCCO3)cc2[nH]1	218611058	YPGXBYHBRCEKQF-AWEZNQCLSA-N	287.363	2.879	0	50	CFAA	
O=C([C@@H]1CCc2cccnc21)N1CCCC2(CC2)C1	335099387	NQFSVFMHLYWKNY-CYBMUJFWSA-N	256.349	2.514	0	50	CFAA	
Cn1nccc1[C@H]1CCC[C@@H](N[C@H](CO)c2ccccc2)C1	366728607	JAVCGVNQXKKNDR-GVDBMIGSSA-N	299.418	2.770	0	50	CFAA	
CCOC(=O)N1c2cc(OC)c(OC)cc2C(=O)C[C@@H]1C	34568613	BIWTUMIDYGEZHH-VIFPVBQESA-N	293.319	2.642	0	50	CFAA	
Cc1cc(NCC(F)(F)F)n2nc(C)c(C)c2n1	72479691	CRIHEIWRDIQWLU-UHFFFAOYSA-N	258.247	2.629	0	50	CFAA	
Fc1cc(Br)c2[nH]c3c(c2c1)CNCC3	215874381	VCOSBAJILARNHJ-UHFFFAOYSA-N	269.117	2.715	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(Cc3c(C)noc3C)C2)n1	216223194	WWYFVUFDLVVEDV-CQSZACIVSA-N	274.368	2.552	0	50	CFAA	
CCCn1ccnc1CN1CC(Oc2ccccc2C)C1	72173978	HPBAQHXWASMPMW-UHFFFAOYSA-N	285.391	2.865	0	50	CFAA	
Cc1nccc(N2CCC(C(=N)O)CC2)c1Cl	334336818	UCIDPGZCJGYECA-UHFFFAOYSA-N	253.733	2.795	0	50	CFAA	
CCC(CC)CN[C@@H](C)c1cccc(S(=O)(=O)NC)c1	129621234	BFLVZEAHYQTVPI-LBPRGKRZSA-N	298.452	2.682	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN[C@@H](C)Cc1ccccc1	44124538	JCQAPIRGGYEPQW-WMZOPIPTSA-N	299.414	2.956	0	50	CFAA	
OCc1ccc(-c2cnn([C@@H]3CCCCO3)c2)cc1	426628257	NAZPCSWTOSQTTR-HNNXBMFYSA-N	258.321	2.742	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccccn1)C2	95362744	NCAXOAPKKSKOHX-GFCCVEGCSA-N	255.317	2.884	0	50	CFAA	
COc1cccc(OCCc2ccc3oc(=O)[nH]c3c2)c1	91616466	XDZKASYDVKRPQL-UHFFFAOYSA-N	285.299	2.751	0	50	CFAA	
CN1CCC[C@H]1CCNC(=O)CC(C)(C)c1ccccc1	97694801	CWLIQZFAKZJTID-INIZCTEOSA-N	288.435	2.955	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(Cl)cc1	239174284	PRRIKTGPPBAHAR-PKCACUDHSA-N	299.757	2.898	0	50	CFAA	
FC(F)c1ccc(I)cn1	238700626	PFWWHRWPHZWZFH-UHFFFAOYSA-N	255.005	2.624	0	50	CFAA	
Cc1sc2ncn(Cc3ccns3)c(=O)c2c1C	623051597	CQCOADIRLZWJDM-UHFFFAOYSA-N	277.374	2.580	0	50	CFAA	
CCc1nc(CCNC(=O)[C@@H](CC)n2cccc2)cs1	534645981	PRHPPVZVWOGPAJ-CYBMUJFWSA-N	291.420	2.817	0	50	CFAA	
CC(C)(C)OC(=O)CCOCCOc1ccc(C=O)cc1	616568164	HIKDMVVPLDWKAB-UHFFFAOYSA-N	294.347	2.626	0	50	CFAA	
COc1ccc(-c2n[nH]cc2CN[C@@H]2CCSC2)cc1	271945476	PXIJODQOEHELFL-CYBMUJFWSA-N	289.404	2.680	0	50	CFAA	
O=C(C1CC=CC1)N1CC(Oc2cccc(Cl)c2)C1	299800263	WHLYQZCAPLUCAD-UHFFFAOYSA-N	277.751	2.896	0	50	CFAA	
CCCSc1ccc(NC(=O)[C@H](C)n2cncn2)cc1	822995979	FXXLALQQZNPYIE-NSHDSACASA-N	290.392	2.980	0	50	CFAA	
CC(C)Cn1cncc1CNC(=O)c1ccc(Cl)cn1	821501998	BRERASBKHQECQN-UHFFFAOYSA-N	292.770	2.518	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)c2conc2C)C1	585131021	JGUOBJFCRGQZMT-NSHDSACASA-N	268.382	2.731	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCCN(CCC2CC2)CC1	170645366	PKSRXSZPWSLZJA-UHFFFAOYSA-N	290.382	2.774	0	50	CFAA	
Cc1ncsc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	188731767	YGDUIGWQGKDLNV-PWSUYJOCSA-N	282.409	2.633	0	50	CFAA	
CCOc1ccc(NC(=O)N2CCSC[C@@H](C)C2)cn1	192234720	QVGBCKHYHVQARI-NSHDSACASA-N	295.408	2.697	0	50	CFAA	
C=CC(=O)NC[C@H]1CN(Cc2ccccc2)CC12CCC2	693673905	VLRVVFUIFBPLNF-INIZCTEOSA-N	284.403	2.591	0	50	CFAA	
Cc1ncnc(NCCc2cnn(-c3ccccc3)c2)c1C	1162062271	NXCNOAWTLRGOSG-UHFFFAOYSA-N	293.374	2.934	0	50	CFAA	
COc1coc(CN2[C@H](C)CCCC2(C)C)cc1=O	1615572654	ZXIJMLQIPXOGQX-LLVKDONJSA-N	265.353	2.801	0	50	CFAA	
COCc1nc(C(=O)Nc2cccnc2C2CC2)cs1	1615618162	HGWAIYPJJAYWPP-UHFFFAOYSA-N	289.360	2.814	0	50	CFAA	
OC[C@@H]1CCCCN1Cc1ccnc2ccccc12	212829	YZRUHBAGSMUSCT-AWEZNQCLSA-N	256.349	2.582	0	50	CFAA	
CN1CC[C@@H](Nc2ccnc3c(F)cc(F)cc23)C1	1506420361	DSZKZVHGRBDUNF-SNVBAGLBSA-N	263.291	2.629	0	50	CFAA	
c1cc(CN(Cc2cncs2)C[C@H]2CCCO2)ccn1	1506428133	NBOSSUPFFXXCJB-CQSZACIVSA-N	289.404	2.719	0	50	CFAA	
Cc1cc(NC(=O)c2cccn2C)n([C@H](C)C2CC2)n1	1506417352	QIFPAVGUVMAASM-LLVKDONJSA-N	272.352	2.753	0	50	CFAA	
CCN(Cc1cnn(CC)c1)c1nc(-c2ccccc2)no1	1529138585	FVXPHGYNSXDJLA-UHFFFAOYSA-N	297.362	2.980	0	50	CFAA	
Cc1ccc(C(=O)N(CCC(=O)O)C2CC2)c(Cl)c1	235835362	HUVMJNWVLQSXAY-UHFFFAOYSA-N	281.739	2.728	0	50	CFAA	
COc1ncc(Cl)c(N[C@@H](C)c2ccncc2)n1	157764542	GAFDVDKCVQHJDC-QMMMGPOBSA-N	264.716	2.707	0	50	CFAA	
CCOC(CN1CCS[C@@H]2CCCC[C@H]21)OCC	230116815	WHCKEAHJDRQRDM-CHWSQXEVSA-N	273.442	2.746	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2)n2ncnc2N1	5428553	DDDLJWMXCOQQSZ-CQSZACIVSA-N	298.346	2.519	0	50	CFAA	
CCN1CCN(C(=O)c2oc3c(F)cccc3c2C)CC1	12299562	LYLXKUCLLIRXQB-UHFFFAOYSA-N	290.338	2.658	0	50	CFAA	
Cc1cccc(NC(=O)c2ccc3[nH]c(C)cc(=O)c3c2)n1	16626210	MVGLMFBWSRGVMY-UHFFFAOYSA-N	293.326	2.792	0	50	CFAA	
O=[N+]([O-])c1c(O)cc(Cl)cc1Br	166689963	GXDPSJHTEHGMJY-UHFFFAOYSA-N	252.451	2.716	0	50	CFAA	
C[C@@H](CN(C(=O)[C@H]1C[C@@H]1c1ccsc1)C1CC1)C(=O)O	1857528339	ZCFGAAPXKDVKFK-BIMULSAOSA-N	293.388	2.563	0	50	CFAA	
OC[C@H]1CCC[C@@H](n2ccnc2-c2ccncc2)C1	1875251074	VBRSRPUKWYOHMR-GXTWGEPZSA-N	257.337	2.669	0	50	CFAA	
Cc1cc(=O)c(C(=O)N2c3ccccc3CC[C@H]2C)c[nH]1	235342784	TUYSBTPSWMPDKV-GFCCVEGCSA-N	282.343	2.665	0	50	CFAA	
CC[C@H](CN[C@H]1CCC(=O)NC12CCC2)c1ccccc1	339001035	YDIZJESHDGKBOM-ZBFHGGJFSA-N	286.419	2.971	0	50	CFAA	
C[C@H]1CN(C(=O)C2(C(=O)O)CC2)CC[C@H]1c1ccccc1	154931972	UCMROHZYIYSEMK-GXTWGEPZSA-N	287.359	2.503	0	50	CFAA	
COC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1	32098709	OCQYRBSHPIUCTQ-LBPRGKRZSA-N	279.336	2.816	0	50	CFAA	in-vitro
Cc1cocc1C(=O)N[C@H]1C[C@@H](C(=O)O)c2ccccc21	902018654	UJFXVFKWYJTPDL-OCCSQVGLSA-N	285.299	2.631	0	50	CFAA	
NC(=O)c1cccc(-c2ccc(C[C@@H]3CCCN3)cc2)c1F	863717084	OPTSZJFHOWWYLS-AWEZNQCLSA-N	298.361	2.886	0	50	CFAA	
COc1cccnc1CN1CCCC[C@@H]1c1cc[nH]n1	1875299671	RLDCZVJRIXOSOX-CQSZACIVSA-N	272.352	2.541	0	50	CFAA	
c1cc2c(cc1-c1n[nH]cc1CN1C[C@H]3CC[C@H]3C1)OCO2	1875272174	RSGXSNAMRMJDLU-BETUJISGSA-N	297.358	2.647	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1CC[C@H](C(=O)O)CC1)c1ccccc1F	1875300810	RHCKARUETKDMRT-IJLUTSLNSA-N	293.338	2.894	0	50	CFAA	
COC(=O)N1CCC(N[C@H]2CCC23CCCC3)CC1	252501539	UHDQCQBMZCJYME-ZDUSSCGKSA-N	266.385	2.530	0	50	CFAA	
O=C(O)[C@@H]1CCCN(c2nnc(-c3ccccc3)s2)C1	263443324	XUVJTQQOICXQBO-LLVKDONJSA-N	289.360	2.506	0	50	CFAA	
FC(F)c1nnc(NCc2ccc3c(c2)CCO3)o1	189285212	FDGRXGNEEFHNMW-UHFFFAOYSA-N	267.235	2.554	0	50	CFAA	
N[C@H]1CC[C@H](C(F)(F)F)N(C(=O)CC2CCCCC2)C1	379023464	BQPLLVAIUGRVFM-NWDGAFQWSA-N	292.345	2.837	0	50	CFAA	
O=C(Nc1nncs1)C1(c2ccccc2)CCCC1	619100	ZSOIPJBIHHVOGS-UHFFFAOYSA-N	273.361	2.989	0	50	CFAA	
COc1ccc(CN2CCN(C3CC3)C[C@H]2C)c(F)c1	2100477139	JBTPLMOEQDAGHE-GFCCVEGCSA-N	278.371	2.503	0	50	CFAA	
CC(C)(CO)NCc1cccc(Oc2ccccn2)c1	921720804	LLAHHHAZLJPOPO-UHFFFAOYSA-N	272.348	2.734	0	50	CFAA	
Cc1ccc(C(=O)COC(=O)Cc2ccccc2)cc1	288963	HVXXCQHENKGERT-UHFFFAOYSA-N	268.312	2.964	0	50	CFAA	
c1ccc(OCc2nc(-c3ccccn3)no2)cc1	450714	MWPUQHARGGWNEB-UHFFFAOYSA-N	253.261	2.711	0	50	CFAA	
COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1C	616838	LRXOYOCTSCPXMP-UHFFFAOYSA-N	299.436	2.963	0	50	CFAA	
CCN(CC)CCN1C(=O)[C@@H](C)C=C(C)C=C1C	2039142	YHGBLDSNMDEQDX-ZDUSSCGKSA-N	250.386	2.657	0	50	CFAA	
Cn1c([C@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21	2362616	WHDNLKUHRVJABD-NSHDSACASA-N	271.364	2.688	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1cc(OC)cc(OC)c1	2784697	BAEAAVLSUZLUEP-UHFFFAOYSA-N	294.395	2.764	0	50	CFAA	
CN(C)CCOCCOc1ccc(Cl)c(Cl)c1	2822792	RQGQYGCMTIUTOM-UHFFFAOYSA-N	278.179	2.950	0	50	CFAA	
O[C@]12CCCC[C@@H]1[C@H](c1ccc(F)cc1F)NCC2	4031340	GOQPKPSSOSKRIJ-SNPRPXQTSA-N	267.319	2.921	0	50	CFAA	
Cc1cccc2cc(COC(=O)C(C)C)c(=O)[nH]c12	4039543	BXXWUXJCMHFLAP-UHFFFAOYSA-N	259.305	2.536	0	50	CFAA	
CCN(Cc1nccs1)Cc1c(C)nn(CC)c1C	55119185	PCDMYVLMZOPPKF-UHFFFAOYSA-N	278.425	2.998	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](c1nc(CC(C)C)no1)C2	225557320	IKJGXIWQKZQYDO-LBPRGKRZSA-N	288.347	2.995	0	50	CFAA	
O=C(CCCc1cn[nH]c1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2	102025929	WEUFEXOAUUMABX-SYMSYNOKSA-N	287.407	2.770	0	50	CFAA	
Cc1n[nH]c(C)c1CN(C)Cc1cc(C(C)C)n[nH]1	20999821	AJABLKDWRZZNDF-UHFFFAOYSA-N	261.373	2.505	0	50	CFAA	
C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc(Br)o1	22078342	DTUDASASKRVRRY-JQWIXIFHSA-N	299.212	2.711	0	50	CFAA	
CCc1nc2ccccc2n1CCCN1CCCOCC1	20322183	YPUNVFDFEWJSPW-UHFFFAOYSA-N	287.407	2.711	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cc2ccccc2[nH]1	248122928	KPZKKQMSCCAWDR-IAGOWNOFSA-N	297.402	2.867	0	50	CFAA	
Cc1ccc(NC(=O)CNCCOc2ccccc2)c(C)c1	65380616	GMDWQGZXIAAUHM-UHFFFAOYSA-N	298.386	2.911	0	50	CFAA	
Cc1nn(C)cc1CNC(=O)c1c(Cl)cccc1Cl	2760143	XHBMYLVNXHCSFH-UHFFFAOYSA-N	298.173	2.965	0	50	CFAA	
COc1nc(-c2ccc([C@H](C)N(C)C)cc2)ncc1F	215096895	GSJGMBWLWNIBCO-JTQLQIEISA-N	275.327	2.914	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)NCCc3cnc[nH]3)cc2c1	216177448	VYTYZZHMSNGWQL-UHFFFAOYSA-N	294.358	2.547	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](NC2CCCCC2)C1	76723237	HAZVEOOVLFBKJP-CYBMUJFWSA-N	268.401	2.918	0	50	CFAA	
C[C@H]1CCN(c2cc(C(=O)Nc3nccs3)ccn2)C1	331784204	SXEOCOUINRWCCR-JTQLQIEISA-N	288.376	2.637	0	50	CFAA	
O=C([C@@H]1CCCOC1)N1CC[C@H](Cc2ccccc2)C1	126286251	LIOWRHODJGVIFA-HZPDHXFCSA-N	273.376	2.504	0	50	CFAA	
O=C(O)[C@]1(Cc2ccc(F)cc2)CCCN(CC2CC2)C1	71767465	VYBOYJNCTHNLNI-KRWDZBQOSA-N	291.366	2.945	0	50	CFAA	
Cn1cc(CN2CCC(Oc3ccc(F)cc3)CC2)cn1	172308397	BBWONKQXGJTKDN-UHFFFAOYSA-N	289.354	2.603	0	50	CFAA	
COc1cc(CN2CCC[C@H](CC(F)(F)F)C2)on1	606444520	KPACLOIZVGEIDZ-SECBINFHSA-N	278.274	2.848	0	50	CFAA	
OCc1ccc(-c2cnn([C@H]3CCCCO3)c2)cc1	426628258	NAZPCSWTOSQTTR-OAHLLOKOSA-N	258.321	2.742	0	50	CFAA	
CCO[C@@H](C)CN(C)Cc1ccc(-c2cc[nH]n2)o1	220301051	DPEFLRSZANNBAW-NSHDSACASA-N	263.341	2.527	0	50	CFAA	
COc1ccc(F)cc1-c1cnc2nc(C)cnc2n1	426495555	BYJQZVUIGZDPRU-UHFFFAOYSA-N	270.267	2.543	0	50	CFAA	
CCc1cccnc1-c1noc([C@@H](OC)C2CC2)n1	289008308	KDULXYWRQNLSGK-LBPRGKRZSA-N	259.309	2.792	0	50	CFAA	
CCCc1nnc(NCc2cn3ccc(C)cc3n2)o1	95392494	FPOUFPNBAJJLLY-UHFFFAOYSA-N	271.324	2.590	0	50	CFAA	
Cc1nc(CC(=O)N2C[C@H](C)CC[C@@H]2c2ccccc2)n[nH]1	614730260	UWFHQFUBCHFGCV-IUODEOHRSA-N	298.390	2.655	0	50	CFAA	
CC(C)n1ccc(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)n1	239653688	BKTQVXZCCHEBLG-MRVWCRGKSA-N	292.379	2.824	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCCc1cccnc1	92038205	MKFNVAFTADIDKC-MRXNPFEDSA-N	280.371	2.860	0	50	CFAA	
COCC1(C(=O)N2CC[C@H]2c2cccc(OC)c2)CCC1	97213005	MIIYBRMWIWTNKB-HNNXBMFYSA-N	289.375	2.785	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)C[C@@H]1CCCNC1	97743426	YEIOVYMYNLDQRR-SJDLMVEWSA-N	262.372	2.770	0	50	CFAA	
Cc1nc(CCN2CCC[C@H](c3nccn3C)C2)cs1	244626524	FNIKFRFOIOSTRV-ZDUSSCGKSA-N	290.436	2.607	0	50	CFAA	
c1ccc(CCN2CCC(OCc3ccccn3)CC2)nc1	252504213	VIHHECGNVPEESD-UHFFFAOYSA-N	297.402	2.700	0	50	CFAA	
OCc1c(Br)ccc(Br)c1F	263624472	QUYJBBWWBSNPMJ-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
O=C(O)[C@H]1CCN(C(c2ccccc2)c2ccccc2)C1=O	261494364	VVJKSRQOKSMTDT-HNNXBMFYSA-N	295.338	2.709	0	50	CFAA	
Cc1cccc(N2CCC(NCCn3ccnc3C)CC2)c1	584896679	RLKAZXJGDXDUTQ-UHFFFAOYSA-N	298.434	2.759	0	50	CFAA	
CCn1c(C)cc2cc(NC(=O)[C@@H]3CCOC3)ccc21	823582617	QWBOYGKIKYDALX-GFCCVEGCSA-N	272.348	2.945	0	50	CFAA	
COCCOCc1nnc(-c2cc(Cl)ccc2F)o1	1329228572	DPONWAPZWZPLLS-UHFFFAOYSA-N	286.690	2.692	0	50	CFAA	
Cc1ccncc1CNC(=O)[C@H]1CCc2ccccc2C1	569347937	XMIFTNYHIRHZQX-INIZCTEOSA-N	280.371	2.811	0	50	CFAA	
CCOC(=O)Nc1ccc(OCc2nonc2C)cc1	408525210	PJBHUEZPQKMBHI-UHFFFAOYSA-N	277.280	2.525	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC[C@@H]1CCCCO1	170594603	LSXAPBLFLRGLLG-VGWMRTNUSA-N	295.423	2.752	0	50	CFAA	
Cc1ncn(Cc2cc(-c3ccccc3)on2)c(=O)c1C	188253937	UZTYROKZCQMLAF-UHFFFAOYSA-N	281.315	2.563	0	50	CFAA	
N[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)C1	191363936	ULLZZGMDYFTKLL-OUAUKWLOSA-N	296.773	2.532	0	50	CFAA	
CCOCC(=O)Nc1cnn(-c2cccc(C)c2)c1CC	192149537	QNNBTRWFXKOGFW-UHFFFAOYSA-N	287.363	2.718	0	50	CFAA	
CC[C@@H]1CN(c2nc(C)nc3[nH]ccc23)C[C@@H](CC)O1	575036724	XLBQNMNBFAKAON-VXGBXAGGSA-N	274.368	2.660	0	50	CFAA	
Cc1ccnc(Cn2nc(C)c([C@@H]3CCCC(=O)N3)c2C)c1	664094951	GJHATDQWRRDRBA-HNNXBMFYSA-N	298.390	2.593	0	50	CFAA	
Cc1cc(CNC(=O)c2cc(C)sn2)cc(Cl)n1	585129941	CKTAPVOLCOFYAR-UHFFFAOYSA-N	281.768	2.738	0	50	CFAA	
O=C(OCC[C@@H]1CCCCO1)c1cccc2c[nH]nc12	784956782	INZHVBWRDCSHHK-LBPRGKRZSA-N	274.320	2.679	0	50	CFAA	
Cc1nc(N2CCC(CN(C)C)CC2)ccc1Cl	1165042900	XJQYRJSPNABGRP-UHFFFAOYSA-N	267.804	2.821	0	50	CFAA	
COC(=O)[C@H]1CC[C@@H](C(=O)NC2(C)CCC(C)CC2)C1	1614746460	MOJNZKMEOWATEK-WULFKBJJSA-N	281.396	2.661	0	50	CFAA	
O=C(O)CN[C@@H](Cc1ccccc1)C1CCCCC1	1506404410	UCNLQQSKQAMTRC-HNNXBMFYSA-N	261.365	2.852	0	50	CFAA	
CN(C(=O)c1c[nH]c2ccccc12)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529187145	OQGQYZLPPAPZLK-KPWCQOOUSA-N	298.386	2.789	0	50	CFAA	
CC(C)[C@@H](Nc1ccc(C(=O)N(C)C)cn1)c1cccnc1	1529147013	SSKMQPXAYKREMJ-MRXNPFEDSA-N	298.390	2.988	0	50	CFAA	
CC12COC(Cc3cccc(Br)c3)(OC1)OC2	15021643	QJWQIXCPAVGZDM-UHFFFAOYSA-N	299.164	2.729	0	50	CFAA	in-vitro
CN(Cc1ccn2nccc2c1)Cc1noc(C2CCC2)n1	1775982034	GOYRZZSPVHUTRU-UHFFFAOYSA-N	297.362	2.617	0	50	CFAA	
Cc1nc[nH]c1Cc1cccc(C(=O)N2CCCCC2)c1	1772703709	ZBNFKLQPIYTZMU-UHFFFAOYSA-N	283.375	2.935	0	50	CFAA	
C[C@H]1C=C[C@@H](C)[C@]2(CO)c3ccccc3CC[C@]12CO	5920691	AHQMSWCYEFWDGV-IHETXDGRSA-N	272.388	2.684	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccc(F)cc2)cc1	5638109	MSBOHFHSZXSOAY-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
COc1ccc(OC[C@H](O)CSc2ccccn2)cc1	11692534	SJLMRRIMCRYGND-LBPRGKRZSA-N	291.372	2.622	0	50	CFAA	
COc1ccc(Cl)cc1-c1cncc(C(N)=O)c1	19866632	BFHUYNQPSPBBKK-UHFFFAOYSA-N	262.696	2.510	0	50	CFAA	
CCOC(=O)c1cnc(Nc2ccccc2)nc1C	9096636	OEBKZEKYSGDIQN-UHFFFAOYSA-N	257.293	2.705	0	50	CFAA	
Cc1ncc(CN2[C@H]3CC[C@H]2CC(=O)C3)n1-c1ccccc1	585087141	WPTNDKBEGAVOGC-HOTGVXAUSA-N	295.386	2.877	0	50	CFAA	
COc1cc(CNC(=O)[C@H]2C[C@H](C)CC(C)(C)C2)on1	585131243	PRDZEIPKBUUEJY-QWRGUYRKSA-N	280.368	2.762	0	50	CFAA	
CC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1	6856598	NAWAOWPSEVBAPB-UHFFFAOYSA-N	289.356	2.831	0	50	CFAA	
Cc1cocc1C(=O)N[C@@H]1C[C@H](C(=O)O)c2ccccc21	902018652	UJFXVFKWYJTPDL-GXTWGEPZSA-N	285.299	2.631	0	50	CFAA	
CC(C)[C@@H]1C[C@H]1NCc1cc(-c2ccccn2)n[nH]1	1204129613	WVCBURSXBCPYRG-GXTWGEPZSA-N	256.353	2.606	0	50	CFAA	
CC(C)(NC(=O)c1nccc2cccnc12)[C@H]1CCCCO1	828308170	IBLJJVRIJZPKNP-CYBMUJFWSA-N	299.374	2.707	0	50	CFAA	
Cc1nc2cccc(-c3noc([C@](C)(O)C4CC4)n3)c2[nH]1	842505325	XTNPOVQSPOWQPG-OAHLLOKOSA-N	284.319	2.539	0	50	CFAA	
c1cc(OC[C@@H]2C[N@@]2CC2CC2)cc(Oc2cnccn2)c1	1875381513	XLSBYPQHONVKNQ-VBKZILBWSA-N	297.358	2.742	0	50	CFAA	
CC(=O)N1CCc2ccsc2[C@@H]1c1cscn1	1875321774	UZKIEKGTJGZGQK-NSHDSACASA-N	264.375	2.699	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]2CC[C@@H]21)c1cc(O)nc(-c2ccccc2)c1	1875355838	BWDSZBJELYTLNV-DUVNUKRYSA-N	294.354	2.983	0	50	CFAA	
O=S1(=O)CC[C@@H](c2csc(C3CC4(CC4)C3)n2)C1	899241899	NNRBTNAOTQJVFR-SECBINFHSA-N	283.418	2.703	0	50	CFAA	
Cc1cc(CNc2cnn(-c3ccccc3F)c2)n[nH]1	1319696109	YMADJJOGRYTNCV-UHFFFAOYSA-N	271.299	2.655	0	50	CFAA	
Fc1ccccc1CN1CCC[C@@H](N2CCCC2)C1	39358095	UQFPVEOCAVEVGE-OAHLLOKOSA-N	262.372	2.886	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2OC(F)F)CCCO1	170766491	GGLRKRBMFIWAMW-LLVKDONJSA-N	271.307	2.899	0	50	CFAA	
Cc1nocc1CN(C[C@@H]1CCCO1)C1CCCC1	351661085	IJLIBORMORJWAT-HNNXBMFYSA-N	264.369	2.907	0	50	CFAA	
CCCc1nnc(NC2CCN(C3CCCC3)CC2)o1	95366327	IMFLYBZYZWUONF-UHFFFAOYSA-N	278.400	2.841	0	50	CFAA	
COCCC1(CN[C@H]2C[C@@H](O)c3ccccc32)CCC1	2325756237	AHLYAAHKQOCAOE-JKSUJKDBSA-N	275.392	2.961	0	50	CFAA	
O=C(Nc1ccccc1F)c1ccc2c(c1)OCO2	30178	LVPDLFYFFHXCQY-UHFFFAOYSA-N	259.236	2.807	0	50	CFAA	
COc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1	209939	GCYXZDYDVKNFFP-VXGBXAGGSA-N	283.393	2.647	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccccc2)C1	237793	SGUNXEIHOGVXFK-INIZCTEOSA-N	274.408	2.767	0	50	CFAA	
O=C(N[C@H]1CCSC1=O)c1ccc(Cl)cc1Cl	246199	GCXCLLQBIWPNHC-VIFPVBQESA-N	290.171	2.755	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1	290297	NMFSAKGSFRGUPY-UHFFFAOYSA-N	271.272	2.676	0	50	CFAA	
O=C(O)CCC(=O)Nc1cc(Cl)ccc1Cl	347964	YBAQARIOHDXQBJ-UHFFFAOYSA-N	262.092	2.797	0	50	CFAA	
C[C@@H](NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1	359153	YDVITOASLYPIJD-WBMJQRKESA-N	283.327	2.704	0	50	CFAA	
CC(C)Oc1nccn2c(-c3cccc(CO)c3)cnc12	2356160085	CLYMGANLLSWADN-UHFFFAOYSA-N	283.331	2.676	0	50	CFAA	
CN(C)CCNC(=O)CC(c1ccccc1)c1ccccc1	2825417	CEHJXMKJEJTESV-UHFFFAOYSA-N	296.414	2.886	0	50	CFAA	
Cc1cccc2cc(C=O)c(SCC(=O)O)nc12	2842825	UCMZLOGYWUHETG-UHFFFAOYSA-N	261.302	2.532	0	50	CFAA	
COc1ccc(-c2cc(C(=O)N3CCCCC3)no2)cc1	3907842	GFEJQZLTSXBVSH-UHFFFAOYSA-N	286.331	2.976	0	50	CFAA	
CCN(CC)C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2	4566325	VCYBYFJHFVDRMU-UHFFFAOYSA-N	294.464	2.946	0	50	CFAA	
O=C(O)Cc1ccccc1-c1ccccc1CC(=O)O	4795938	IXBKIGKDLZRRAL-UHFFFAOYSA-N	270.284	2.608	0	50	CFAA	
CCOc1cccc(C(=O)N[C@@H](C)c2ccncc2)c1	6715809	QFKLANCOQIHTRY-LBPRGKRZSA-N	270.332	2.971	0	50	CFAA	
O=S(=O)(Nc1cccc(F)c1)c1cc(F)ccc1F	6731356	YJDNSXQKIKKQRK-UHFFFAOYSA-N	287.262	2.905	0	50	CFAA	
NC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1	9314908	TUQXXIJNIKAIRL-UHFFFAOYSA-N	274.707	2.691	0	50	CFAA	
Cc1cccc(OCCOCCN2CCCCC2)c1	23549836	TXPDTLDSLCGRFB-UHFFFAOYSA-N	263.381	2.876	0	50	CFAA	
COc1ccc(C)cc1-n1cnnc1-c1cc(C2CC2)n[nH]1	67784437	INBDOKFICZBIPY-UHFFFAOYSA-N	295.346	2.852	0	50	CFAA	
CCn1nc(C(C)C)cc1C(=O)N(C)Cc1ccoc1	65380888	PSICPTHFSOILIS-UHFFFAOYSA-N	275.352	2.892	0	50	CFAA	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc(-c2cc[nH]c3nccc2-3)no1	351154193	LOYUCMGWMQJMKV-VHSXEESVSA-N	296.330	2.722	0	50	CFAA	
COc1ccc(OCC(F)(F)C(F)F)c(C(=O)O)c1	302704902	WSAYEIZIRXBWGE-UHFFFAOYSA-N	282.189	2.673	0	50	CFAA	
CSc1nsc(NC(=O)c2cccc(F)c2)n1	471426	HGVDYPJJOQFXNW-UHFFFAOYSA-N	269.326	2.651	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@H]1CCC2(CCC2)C1=O	1536222095	YFQFBZNKAAXHAY-JTQLQIEISA-N	253.342	2.661	0	50	CFAA	
Cc1ccccc1O[C@H](C)CC[C@H](C)NCCO	2931861	QFKMWHPIUDSPJK-UONOGXRCSA-N	251.370	2.513	0	50	CFAA	
CC[C@H](NC(=O)c1cccn(C)c1=O)c1ccc(C)cc1C	215558488	FACNQAJMOQUXIO-INIZCTEOSA-N	298.386	2.883	0	50	CFAA	
CC(=O)N1CCC[C@H](c2nc3cc(C)ccc3[nH]2)C1	120194575	YABMTUNFCYETHW-LBPRGKRZSA-N	257.337	2.597	0	50	CFAA	
C[C@@]1(C(=O)N2CC(c3cccc(Cl)c3)C2)CCCO1	335153676	CVLFZAPONMCFKU-HNNXBMFYSA-N	279.767	2.835	0	50	CFAA	
CCOc1ccc2c(c1)CN(C(=O)C1(C)CC1)CC2	151292994	JJPGIIQVHULDLI-UHFFFAOYSA-N	259.349	2.770	0	50	CFAA	
Cn1cccc1[C@H]1CCCCN1C(=O)CCc1cnccn1	279960607	PNPNPAWDVJZLMY-MRXNPFEDSA-N	298.390	2.502	0	50	CFAA	
Clc1ccc2c(c1)N(CCn1cncn1)CCCC2	368327319	KINAFFNKYDHQJW-UHFFFAOYSA-N	276.771	2.774	0	50	CFAA	
Cc1cc(-c2cccc(C(F)(F)F)c2)c(=O)[nH]n1	79066138	IAYUGNOZZUQHDI-UHFFFAOYSA-N	254.211	2.764	0	50	CFAA	
CC(C)(O)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1Cl	123973299	CIMLYXMZXYHQFJ-ZDUSSCGKSA-N	299.773	2.784	0	50	CFAA	
O=C(C[C@@H]1OCCc2ccccc21)NCCCC1CC1	127821065	JIHIXNWKSRDNDH-INIZCTEOSA-N	273.376	2.997	0	50	CFAA	
CC(=O)c1cc(CN(C)[C@H](C)Cc2ccccn2)n(C)c1	215795591	IFLMCDBTWZCRNS-CYBMUJFWSA-N	285.391	2.686	0	50	CFAA	
CC(C)Cn1cncc1CN1C[C@H]2CC=CC[C@H]2C1	72130976	JOWDQQNRAHYWFP-GASCZTMLSA-N	259.397	2.937	0	50	CFAA	
Cc1noc(-c2ccc(-c3ccnc4c3ccn4C)nc2)n1	72428196	NBOQITABLNYDTM-UHFFFAOYSA-N	291.314	2.994	0	50	CFAA	
CCc1noc2ncc(C(=O)N3C[C@H]4[C@H]5CC[C@@H](C5)[C@@H]43)cc12	372637512	WOEBAENYKWSKIM-MJVIGCOGSA-N	297.358	2.656	0	50	CFAA	
COc1ccc(Cc2noc([C@@H]3CC[C@@H](C)O3)n2)cc1	129195907	BCSIVEQPNPNAJC-MFKMUULPSA-N	274.320	2.909	0	50	CFAA	
O=S(=O)(C[C@@H]1CCC(F)(F)C1)C1CCCC1	334545699	MDHGJXRKMCFXIN-SECBINFHSA-N	252.326	2.779	0	50	CFAA	
CC(C)n1ccc(COc2ccc(Cl)cc2C(N)=O)n1	172218771	DHZACGNXPSGJLW-UHFFFAOYSA-N	293.754	2.795	0	50	CFAA	
CCCOc1ccc(CNC(=O)CC)cc1OC	47450447	DWWUFYNXEGHHQV-UHFFFAOYSA-N	251.326	2.510	0	50	CFAA	
O=C(NCc1cccc2[nH]ccc12)N1CCCCC1	426412282	MWHPRQBJNSPOER-UHFFFAOYSA-N	257.337	2.863	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2c(C)nc(O)nc2O)cc1	426406332	RZEBOUKMYNLZPL-JTQLQIEISA-N	274.320	2.961	0	50	CFAA	
c1cc2c(s1)C1(CCN(C[C@H]3CCOC3)CC1)OCC2	334367632	KTRDYULVOYLEJV-CYBMUJFWSA-N	293.432	2.648	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NC2CCOCC2)CC1	238192425	ITOPAWCSWDKAHS-JOCQHMNTSA-N	298.427	2.591	0	50	CFAA	
COc1ccc(Cc2nc(-c3ccc(C)nc3)n(C)n2)cc1	95518782	LVABSPDHPLZTHH-UHFFFAOYSA-N	294.358	2.785	0	50	CFAA	
CCN(CC)C(=O)c1cc(CC(C)C)nn1CC	91616334	TWPQVXUBBXWSTQ-UHFFFAOYSA-N	251.374	2.584	0	50	CFAA	
O=S(=O)(CCCc1ccccc1)Cc1cncc(F)c1	290757660	YZECXVRHXBUHAI-UHFFFAOYSA-N	293.363	2.768	0	50	CFAA	
Cc1cccc(CN(C)Cc2cc(C3CC3)on2)n1	97694614	MUXUOKIKKKUNQP-UHFFFAOYSA-N	257.337	2.887	0	50	CFAA	
CCc1cccc(OC2CN(C(=O)[C@H](C)OC(C)C)C2)c1	97805738	ABLJHZXNIFQTQC-ZDUSSCGKSA-N	291.391	2.652	0	50	CFAA	
CN(C)CC[C@H](Nc1ncccn1)c1ccccc1	91320218	CDALCMBXPRSFQR-AWEZNQCLSA-N	256.353	2.582	0	50	CFAA	
CCn1ccc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)n1	244695627	JPMNDWFBJLDDMN-UHFFFAOYSA-N	275.400	2.556	0	50	CFAA	
C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1ccc(F)cc1	294180149	JQSXOZPRRRAUGC-PXAZEXFGSA-N	289.350	2.786	0	50	CFAA	
CN1CC[C@H](NC(=O)c2ccccc2)[C@@H]2CCCC[C@H]21	253471642	WQEACRKNPKAUDS-HRCADAONSA-N	272.392	2.679	0	50	CFAA	
C[C@@H](CNC(=O)CCc1ncccn1)C1CCCCC1	620368591	OVQZBTYVPGNPRQ-ZDUSSCGKSA-N	275.396	2.742	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC[C@H]2c2nc[nH]n2)c(C)c1	181190889	WJQOTSMZHXAIJP-AWEZNQCLSA-N	284.363	2.789	0	50	CFAA	
C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1ccc2ccccc2n1	183582249	KSLIHBGGXMILRT-VNHYZAJKSA-N	268.360	2.822	0	50	CFAA	
CCC[C@H](OC)c1noc([C@@H](C)NC(=O)c2ccoc2)n1	296588349	WPNOAFFUAAAASM-KOLCDFICSA-N	293.323	2.641	0	50	CFAA	
CCn1nc(CNC(=O)c2oc(C)nc2C)c2ccccc21	534645480	MEKMFMSJIJJLMX-UHFFFAOYSA-N	298.346	2.591	0	50	CFAA	
CCc1nc(CN(C)Cc2cc(-c3ccccc3)on2)no1	670448917	KZESMUZNOXZXHK-UHFFFAOYSA-N	298.346	2.919	0	50	CFAA	
CNC(=O)C[C@H]1CCN(Cc2csc3ccccc23)C1	670456233	WELNYJDGKWPGDK-GFCCVEGCSA-N	288.416	2.859	0	50	CFAA	
CC(C)N1CC[C@@H](CN(C)Cc2ccc3cc[nH]c3n2)C1	670430017	PBECJHBAGMLWNR-AWEZNQCLSA-N	286.423	2.725	0	50	CFAA	
CC(C)(C)C[C@H](NC[C@@H]1[C@H]2CNC[C@H]21)c1cccnc1	952971743	KYZXJPBWFXBSKU-JJXSEGSLSA-N	273.424	2.614	0	50	CFAA	
COc1ccc(CNc2ncnc3c2CCC3)c(C)c1OC	1548453646	RQRVXJQYWDSPGN-UHFFFAOYSA-N	299.374	2.903	0	50	CFAA	
C[C@H]1CN(C(=O)Cc2ccccc2)CC[C@]1(O)C1CCC1	1565509800	SXKWHIVDGPGGHM-KBXCAEBGSA-N	287.403	2.629	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N2C[C@H](C)OC(C)(C)C2)nc1	408274235	JSUATRSORLHSJW-LBPRGKRZSA-N	292.379	2.508	0	50	CFAA	
CC(C)CNC(=O)COc1cccc(-c2ccncc2)c1	408524999	GETMYGORNMQVNE-UHFFFAOYSA-N	284.359	2.900	0	50	CFAA	
Cc1ccc([C@H](NC[C@]2(O)CCOC2)C2CCCC2)o1	578348328	FSIBUBUPVZLLMP-HZPDHXFCSA-N	279.380	2.560	0	50	CFAA	
c1ccc2c(c1)CC[C@@H](NC[C@@H]1CCc3nccn3C1)C2	275447700	GEXQKRUZVQLNHN-WMLDXEAASA-N	281.403	2.593	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1C(=O)NCc1ccccc1COC	277293143	UYXMAPCPBNBYEI-JKSUJKDBSA-N	291.391	2.654	0	50	CFAA	
CN(Cc1cc2ccccc2o1)C(=O)C1(CN)CCCC1	170048985	SEJKXRVRMOXWOU-UHFFFAOYSA-N	286.375	2.910	0	50	CFAA	
CCCc1cnc(NCc2ccc(C(=O)N(C)C)[nH]2)s1	170078428	XHVPRSSSQLOFNS-UHFFFAOYSA-N	292.408	2.738	0	50	CFAA	
COCCCSCc1cc2ccccc2[nH]c1=O	170602134	PKEQSJPRCXAGFS-UHFFFAOYSA-N	263.362	2.798	0	50	CFAA	
Cc1cc(C)c(NC(=O)c2cc(N(C)C)ccn2)c(C)n1	170605762	WDNMMCPNKLYPPH-UHFFFAOYSA-N	284.363	2.720	0	50	CFAA	
CCC1(C(=O)NCc2nnc(C3CC3)o2)CCCC1	170619090	XFWINVRSKVPMBE-UHFFFAOYSA-N	263.341	2.534	0	50	CFAA	
Fc1ccccc1OCc1noc([C@H]2CCCCCN2)n1	580072833	JMJLVANSABXYIO-GFCCVEGCSA-N	291.326	2.992	0	50	CFAA	
C[C@@H]1COCC[C@@H]1c1nc(-c2ccc3c(c2)CCO3)no1	194908086	HSRCCLXDUZTMAW-MFKMUULPSA-N	286.331	2.812	0	50	CFAA	
C[C@@H](O)C1CN(C(=O)c2ccccc2Oc2ccccc2)C1	585130875	FDJBBAHAUHWXHD-CYBMUJFWSA-N	297.354	2.932	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@@H]1NCCc1cccc(C(N)=O)c1	657913713	LZIITLWSQAFIHA-PMPSAXMXSA-N	286.419	2.742	0	50	CFAA	
OC[C@H]1CCCCCN1Cc1ccnc2ccccc12	97679961	XMYCFVPMJOFPEC-OAHLLOKOSA-N	270.376	2.972	0	50	CFAA	
Cc1cc(O)nc(N[C@@H]2C[C@]2(C)c2ccccc2)n1	1615057103	PLUWQWRJRJIXQA-IUODEOHRSA-N	255.321	2.633	0	50	CFAA	
Cc1cnc(CNC[C@H](O)c2ccc(Cl)s2)s1	1615571895	DTKJDSIRZYUPQW-QMMMGPOBSA-N	288.825	2.990	0	50	CFAA	
O[C@H]1CN(Cc2ccc(C3CCCC3)s2)C[C@@H]1F	1616107641	FPGIXGISUQNQEI-STQMWFEESA-N	269.385	2.920	0	50	CFAA	
O[C@]1(C(F)(F)F)CC(/C=C/c2ccccc2)=NO1	61004	NNGURARYUDHTQH-XUIVZRPNSA-N	257.211	2.727	0	50	CFAA	
O=C(CCN1CCCC1)Nc1cccc(Cl)c1	454960	QGRHQWYMNPSSDQ-UHFFFAOYSA-N	252.745	2.764	0	50	CFAA	
CC[C@H](C(=O)N1CCC2(CC1)OCCO2)c1ccccc1	1053332	MERZLHOBEGLSIZ-HNNXBMFYSA-N	289.375	2.546	0	50	CFAA	
COc1cccc(F)c1C(=O)NCc1ccccc1	409509	YODKMZZQDNHQFS-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	
CCCc1nc(N2CCC3(C=C(C)CCO3)CC2)no1	1704315521	IKRLSLXHULXXAR-UHFFFAOYSA-N	277.368	2.728	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@@H](C)[C@H](O)CC)C1	863948442	SAMONCWYFOLBIQ-YNEHKIRRSA-N	273.442	2.528	0	50	CFAA	
Cc1cccc(-c2nccn2Cc2[nH]nc3ncccc23)n1	1772817663	UDDCUJFWFFXHPB-UHFFFAOYSA-N	290.330	2.573	0	50	CFAA	
COc1ccc(NC[C@H](O)COc2ccc(C)cc2)cc1	5588819	ABKBTDHUBCDUBG-HNNXBMFYSA-N	287.359	2.855	0	50	CFAA	
CCCCc1ncc(-c2nccn2CCc2cnn(C)c2)[nH]1	1857708020	GGUHCLCTRKBYSL-UHFFFAOYSA-N	298.394	2.592	0	50	CFAA	
COc1ccc(C)nc1N1CCC(O)(c2ccccc2)CC1	1857677015	VJWGUHNSQVRJHS-UHFFFAOYSA-N	298.386	2.887	0	50	CFAA	
CCCC(=O)N1CCCC[C@@H]1C(=O)N1CCCC(C)(C)C1	112682726	SPTOSUUSSSBLIM-CQSZACIVSA-N	294.439	2.816	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@@H]2CCCC[C@@]21c1ccccc1	163844405	OTRKQYCMWXGHDG-GOEBONIOSA-N	291.416	2.880	0	50	CFAA	
CCOc1ccc(CC(=O)NCc2ccccc2)cc1	453201	ZKPNXQLDKMJGIT-UHFFFAOYSA-N	269.344	2.944	0	50	CFAA	
O=S1(=O)N(CC2CC2)c2ccccc2N1C1CCC1	871795254	JPQRPLXSECFOTF-UHFFFAOYSA-N	278.377	2.520	0	50	CFAA	
Fc1ccc(Cl)cc1OC[C@@H]1C[N@]1CC1CC1	1875378725	JINAORABVKWDEB-ZBEGNZNMSA-N	255.720	2.952	0	50	CFAA	
C[C@H](NC(=O)c1cc[nH]c(=O)c1)c1ccccc1Cl	152762112	ICLOKBBYNJDYAU-VIFPVBQESA-N	276.723	2.519	0	50	CFAA	
CCCn1cnnc1CN[C@H](C)CCc1ccccc1	65457701	LIVSUPXHZLNDTA-CQSZACIVSA-N	272.396	2.799	0	50	CFAA	
c1ccc(N2CCCN(CC[C@H]3CCOC3)CC2)cc1	437686641	MUZALGORWIAPIX-INIZCTEOSA-N	274.408	2.625	0	50	CFAA	
COc1cc2c(cc1-c1ccc3c(n1)CCC3)OCO2	2100539636	QYKPKQIHVGLWQR-UHFFFAOYSA-N	269.300	2.975	0	50	CFAA	
COc1cccc(-n2nc(C)nc2CC[C@@H]2CCCO2)c1	2325849510	RFZDKYRPQYXWLS-AWEZNQCLSA-N	287.363	2.696	0	50	CFAA	
COC(=O)[C@H](C)Oc1cc2oc(=O)cc(C)c2cc1Cl	134442	MZGZTTOLDYUJAK-QMMMGPOBSA-N	296.706	2.695	0	50	CFAA	
COc1ccc(CC(=O)c2ccc(OC)cc2O)cc1	134608	DVGGZCXEGWXMKZ-UHFFFAOYSA-N	272.300	2.835	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)NCCc1ccccc1	302422	QAPVZUKXCYAGTC-UHFFFAOYSA-N	298.411	2.842	0	50	CFAA	
O=C(O[C@H]1CCCC[C@H]1O)c1ccc(Br)o1	364465	LXKZMEJUXZNDRG-SFYZADRCSA-N	289.125	2.502	0	50	CFAA	
CC(C)(C)[C@@]1(C)O[C@@](O)(C(Cl)(Cl)Cl)CC1=O	447570	SJSIIHVRYUXQIQ-DTWKUNHWSA-N	289.586	2.839	0	50	CFAA	
CC(C)CCOc1ccccc1C(=O)NCCCC(=O)O	2292145	JPNWMDGLNZFJOT-UHFFFAOYSA-N	293.363	2.706	0	50	CFAA	
CCCCN(CCCC)S(=O)(=O)c1ccc(N)cc1	2522955	IFVSXDXSBJHYPW-UHFFFAOYSA-N	284.425	2.860	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCC1=CCCCC1	2741598	RGSAKBVUFAWDKJ-KBPBESRZSA-N	279.380	2.884	0	50	CFAA	
O=C(O)c1c[nH]c2c(Cl)c(Cl)ccc2c1=O	3945161	HVXHDYSWCHQWBD-UHFFFAOYSA-N	258.060	2.533	0	50	CFAA	in-vivo
CC(C)(C)OC(=O)N1CCC(O)(c2cccs2)CC1	114974369	LWEUZOXYUOEMQN-UHFFFAOYSA-N	283.393	2.967	0	50	CFAA	
CN1CCC[C@H](OC(=O)Cc2ccc(Cl)cc2)C1	4552872	SLPZHFWOQAOAOR-ZDUSSCGKSA-N	267.756	2.520	0	50	CFAA	
O=C(O)CCCC(=O)N1CCCCc2ccccc21	4788495	WFHMFLADMQQOSU-UHFFFAOYSA-N	261.321	2.611	0	50	CFAA	
CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1O	6499537	XBDQTAXRHAHLTI-UHFFFAOYSA-N	297.314	2.587	0	50	CFAA	
c1cnc(Nc2nc(-c3ccncc3)cs2)nc1	6549161	NYGKCRRUCANIBJ-UHFFFAOYSA-N	255.306	2.739	0	50	CFAA	
c1ccc(OCCOCCn2nc3ccccc3n2)cc1	6597877	JDZMKXUQSOMGAE-UHFFFAOYSA-N	283.331	2.527	0	50	CFAA	
Cc1cc(C(=O)Nc2cccc(Br)c2)no1	7609533	LGCZSBDFRGMCFQ-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
c1ccc(C2(c3nc(C[C@H]4CCCO4)no3)CC2)cc1	225448403	MYZZZGJSUSKVNU-CYBMUJFWSA-N	270.332	2.871	0	50	CFAA	
Cc1cnc(C[S@](=O)c2cccc(Cl)c2)cn1	225630288	QHROSROQTCNLHS-KRWDZBQOSA-N	266.753	2.746	0	50	CFAA	
Cc1sccc1CN1CC(CO)(c2ccccc2)C1	414547129	HFDLDFOBAWDPRO-UHFFFAOYSA-N	273.401	2.802	0	50	CFAA	
CCc1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)on1	20997300	GPBZKUNLYFQZJO-CQSZACIVSA-N	285.347	2.999	0	50	CFAA	
OCCN(C[C@@H](O)c1ccccc1)[C@H]1CCc2ccccc21	246299439	BWDKFUHKEYTHNR-RBUKOAKNSA-N	297.398	2.702	0	50	CFAA	
c1cncc(CNCc2ccc(OC[C@H]3CCCO3)cc2)c1	66172008	JTYVATLNTCAODJ-GOSISDBHSA-N	298.386	2.929	0	50	CFAA	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O	5881483	PROQIPRRNZUXQM-COZGXFGHSA-N	288.387	2.580	0	50	CFAA	in-vitro
c1cc(-c2ccc(-c3noc(-c4cc[nH]n4)n3)cc2)n[nH]1	350592761	HRJSNIQQMAIIIE-UHFFFAOYSA-N	278.275	2.517	0	50	CFAA	
Cc1cc2c(=O)n(Cc3nc4ccccc4[nH]3)cnc2s1	32561794	NRXDHIXUEYNEJL-UHFFFAOYSA-N	296.355	2.691	0	50	CFAA	
Cc1ccc(CN2CCCN(Cc3ccncc3)CC2)o1	72140175	AMDNLMQJAWOJJE-UHFFFAOYSA-N	285.391	2.691	0	50	CFAA	
CCOC(=O)CC(=O)c1cc(F)c(F)c(C)c1F	34214767	FTINRPRTRKCTHJ-UHFFFAOYSA-N	260.211	2.548	0	50	CFAA	
CN(C(=O)[C@@H]1CC12CCCCC2)[C@@H]1CN2CCC1CC2	335476179	FATAWYGFXCPYBP-LSDHHAIUSA-N	276.424	2.509	0	50	CFAA	
CCOC(=O)Cc1ccc(OC(C)C)c(OC)c1	77028295	GIUFMFBEWZVERI-UHFFFAOYSA-N	252.310	2.588	0	50	CFAA	
O=C(CC1CCC1)N1CCC(c2ccccn2)CC1	378258927	AZPQEEDMHXONGC-UHFFFAOYSA-N	258.365	2.978	0	50	CFAA	
CO[C@@H](C(=O)N(C)c1ccc2c(c1)CCO2)c1ccccc1	130487563	IPOYNFRITHMJDH-QGZVFWFLSA-N	297.354	2.972	0	50	CFAA	
CC(C)(C)[C@H](CN)NC(=O)Cc1cccc2ccccc12	261600929	YTZORNHTBCBOFY-INIZCTEOSA-N	284.403	2.872	0	50	CFAA	
COCCC[C@@H]1CCCN(c2ncnc(C)c2C)C1	77298434	BHAFMHQDAXZDSO-AWEZNQCLSA-N	263.385	2.736	0	50	CFAA	
Cc1ncc(C(=O)N2CCC[C@H]2c2cccnc2)s1	336388353	RRHQMDKGWRUQPS-LBPRGKRZSA-N	273.361	2.824	0	50	CFAA	
CCOCC1(CNc2cc(C)nc3c(C)c(C)nn23)CC1	72424643	QCJGSMROBFRTJP-UHFFFAOYSA-N	288.395	2.883	0	50	CFAA	
O=C(Nc1ccccc1F)n1nc(O)c2ccccc21	71777571	NGCGGPZZOSDRNB-UHFFFAOYSA-N	271.251	2.961	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)CCCn3ccnc3C)C[C@@H]2C1	71721587	UUYANNMUOWASRV-CVEARBPZSA-N	287.407	2.786	0	50	CFAA	
COC(=O)CCCCC(=O)Nc1ccc(C(C)=O)c(C)c1	282747015	ZVWRHQNFELDRPD-UHFFFAOYSA-N	291.347	2.870	0	50	CFAA	
O=C(Nc1nccs1)[C@H]1C[C@@]12CCc1ccccc12	174949649	FHODQIQXODAUHH-IUODEOHRSA-N	270.357	2.986	0	50	CFAA	
CCC[C@H]1CCCN1C(=O)Nc1ccc(C(N)=O)cc1C	426525829	GCKMHVODKWCXFJ-ZDUSSCGKSA-N	289.379	2.890	0	50	CFAA	
C[C@]12CC=CC[C@]1(C)CN2S(=O)(=O)c1ccccc1	45069668	NNWXPGBOXJOHCV-CABCVRRESA-N	277.389	2.806	0	50	CFAA	
Cc1ccccc1[C@H](C(=O)NCCSC(C)C)N(C)C	95519204	HXXKFUBGGFPLMC-OAHLLOKOSA-N	294.464	2.856	0	50	CFAA	
Cc1ccc(-c2noc(-c3cc(C(C)C)on3)n2)nn1	92062153	GQZFCSPIFWOFHG-UHFFFAOYSA-N	271.280	2.613	0	50	CFAA	
CCOc1ccc(-c2c(N3CCCC3)cnnc2O)cc1	426683890	OICGLSAAOYGLBJ-UHFFFAOYSA-N	285.347	2.848	0	50	CFAA	
COC(=O)c1c(I)ccc(F)c1C	95802912	WRDOLMYRVVIYEG-UHFFFAOYSA-N	294.063	2.525	0	50	CFAA	
Cc1nn(C)c2nc(NCCCCN3CCCC3)sc12	95506615	AHCNJZVPUBNJAY-UHFFFAOYSA-N	293.440	2.626	0	50	CFAA	
C[C@H](Nc1ncc(F)c(N(C)C)n1)C1=CCCCC1	95368067	BSGBBVHGVKOKBC-JTQLQIEISA-N	264.348	2.983	0	50	CFAA	
Cc1ocnc1C(=O)NCc1csc2c1CCCC2	97717080	BZEKAMJLSDZQEA-UHFFFAOYSA-N	276.361	2.853	0	50	CFAA	
COc1cc(CN2CC[C@H](N3CCCC3)C2)ccc1F	92757349	UCPIDVGBQMJVFA-AWEZNQCLSA-N	278.371	2.504	0	50	CFAA	
CCc1cc(NCCCN(C)C2CCCC2)ncn1	95355913	WUKLHIBEOCCLKO-UHFFFAOYSA-N	262.401	2.715	0	50	CFAA	
C[C@@H]1SCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)[C@H]1C	245289690	DMIXKXFJJZKLNC-NNYUYHANSA-N	253.411	2.775	0	50	CFAA	
CCCc1nc(CNC(=O)c2cc(C)n(C)c2C)cs1	244811380	SBSDZTOBOJIHJE-UHFFFAOYSA-N	291.420	2.981	0	50	CFAA	
COc1ccc(CNCc2nc3ccc(C)cc3[nH]2)cn1	436255149	WIEJMSYRZYHRJC-UHFFFAOYSA-N	282.347	2.565	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@@H]2CC(C)(C)OC2(C)C)o1	293358452	CLPYKAKZAXZLAA-SNVBAGLBSA-N	280.368	2.621	0	50	CFAA	
CC(C)(CNC(=O)C(C)(C)C1CC1)c1ccccn1	295626337	YZIOKDMWBSLLQZ-UHFFFAOYSA-N	260.381	2.912	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C[C@H]1CC[C@@H](N)CC1	253378333	BZWQUENPWHRRFE-VNQPRFMTSA-N	261.413	2.982	0	50	CFAA	
CCC1=NO[C@@H](CN(C)Cc2ccc(CC)cn2)C1	252493391	NBDNDOBSZOOHIZ-OAHLLOKOSA-N	261.369	2.631	0	50	CFAA	
CCN(C)[C@H](C)C(=O)NCC1(CC(C)C)CCC1	823061387	ZYMBBQFYHLHJIB-CYBMUJFWSA-N	254.418	2.659	0	50	CFAA	
CN[C@@H]1C[C@@H]2CCC[C@H](C1)N2C(=O)OC(C)(C)C	498050798	CDNDQGCEQFEPRJ-ZSBIGDGJSA-N	254.374	2.526	0	50	CFAA	
CCCO[C@@H]1CCCN(C[C@H]2CCCCCN2C)C1	822975660	GRQMHXSSAHAFDW-HZPDHXFCSA-N	268.445	2.752	0	50	CFAA	
C=CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C2(CCC2)C1	1335867546	SBUUHLQEGPVCGO-LBPRGKRZSA-N	294.395	2.611	0	50	CFAA	
Oc1cc(CNc2ccc(CN3CCCC3)cc2)ccn1	864094166	IITDXFKFDXDXRH-UHFFFAOYSA-N	283.375	2.995	0	50	CFAA	
COc1ccc(N(C)C(=O)[C@H]2CCCO[C@H]2C(C)C)cn1	408474811	RDUJONNNRAJAPO-ZFWWWQNUSA-N	292.379	2.504	0	50	CFAA	
CC(C)(C)c1nc(N2CCO[C@@H](c3ccco3)C2)no1	302113021	BIBANOZMQOFXGZ-LLVKDONJSA-N	277.324	2.538	0	50	CFAA	
CC[C@@H]1Cc2ccccc2CN1C(=O)Cc1cc(C)[nH]n1	186403461	FZGCDILUJFJDDZ-MRXNPFEDSA-N	283.375	2.624	0	50	CFAA	
Fc1cc(CNc2nnc([C@@H]3CCCO3)o2)cc(F)c1F	170592358	FLMDHIDAWMBQAL-JTQLQIEISA-N	299.252	2.951	0	50	CFAA	
c1ccc(C2(CN=c3[nH]c4ccccc4[nH]3)CCC2)nc1	553392471	WJGBBWCEIWZZTD-UHFFFAOYSA-N	278.359	2.914	0	50	CFAA	
O=C(c1ccccn1)N1CC2(CCOCC2)c2ccccc21	189803128	UQRIRPJITKEBON-UHFFFAOYSA-N	294.354	2.790	0	50	CFAA	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)NC1CCN(C)CC1	195531200	URAQFXRFZPGAHH-BMFZPTHFSA-N	296.455	2.571	0	50	CFAA	
Cc1cccc([C@@H](C)N2CCC([C@H](F)C(N)=O)CC2)c1	585133384	GTPJYNLXOAUOIN-DOMZBBRYSA-N	278.371	2.591	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)c(C)c1	514657	IPZAXHDQWVRLLG-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
CC[C@H](c1ccccc1)[S@@](=O)Cc1nnc(C)n1C	123535864	HFKXKSXPQBCOTQ-BFUOFWGJSA-N	277.393	2.524	0	50	CFAA	
C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1nnc[nH]1	12380737	WMXJTNUCDANHOG-ZETCQYMHSA-N	282.756	2.577	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)C2CC2)cc1	12404115	NMZUWRIWHVEIMN-SNVBAGLBSA-N	260.337	2.563	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@H](C)Cn2nc(C)cc2C)cc1	12420440	PNWMFBAVBBZUNH-LLVKDONJSA-N	299.374	2.977	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)C2CCCCC2)c(F)c1	15565054	DOHLHJHEXILMGU-UHFFFAOYSA-N	292.354	2.769	0	50	CFAA	
CCC(=O)N(Cc1nc(-c2cccs2)no1)C(C)C	16648737	YERFGRVRSQSKFY-UHFFFAOYSA-N	279.365	2.945	0	50	CFAA	
Fc1ccc(C[C@H]2CN(Cc3ccccn3)CCO2)cc1	19595214	BUKLAJQYIKETKR-KRWDZBQOSA-N	286.350	2.664	0	50	CFAA	
O=C(N[C@H](c1ccccn1)C(F)(F)F)c1ccoc1	1857706545	KQUDOCPXDAFBAU-SNVBAGLBSA-N	270.210	2.708	0	50	CFAA	
Cc1cc(N2CCc3[nH]nc(C4CC4)c3CC2)cc(C)n1	1875250055	UQQUPNPOZZGOFA-UHFFFAOYSA-N	282.391	2.904	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@H](Nc3ccccc3)C2=O)cc1	408532	RVFNOQRZECLLNS-HNNXBMFYSA-N	280.327	2.739	0	50	CFAA	aggregator
COC(=O)[C@]1(O)c2ccccc2-c2ccc(Cl)cc21	2036070	LINPVWIEWJTEEJ-HNNXBMFYSA-N	274.703	2.729	0	50	CFAA	in-vitro
CCC1(CC)CN(C(=O)[C@@H](C)n2cncn2)c2ccccc21	331746793	YYTXTAAXBTWVFN-CYBMUJFWSA-N	298.390	2.944	0	50	CFAA	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N2CCCC[C@H]2C(=O)O)c1	252585039	FRHKQBVOVYQFPS-KKUMJFAQSA-N	287.359	2.564	0	50	CFAA	
CCO[C@@H](C(=O)Nc1ccc2[nH]nnc2c1)c1ccccc1	153458206	ZBIZKFFFSDGFIK-OAHLLOKOSA-N	296.330	2.674	0	50	CFAA	
Cc1csc(NC(=O)CS[C@H](C)c2ncccn2)n1	917676949	IEPAIEGYBWUKFH-SECBINFHSA-N	294.405	2.674	0	50	CFAA	
Cc1nc2cc(-c3cnn(CC(=O)O)c3)ccc2s1	1242183637	VZQGCWFBSXGKHL-UHFFFAOYSA-N	273.317	2.553	0	50	CFAA	
C[C@@H]1CCCN1C(=O)CCN1C[C@H]2C[C@]2(c2ccccc2)C1	931933135	LRYFZNOORJAVID-SZVBFZGTSA-N	298.430	2.661	0	50	CFAA	
Cc1cc(Cl)ccc1Cc1noc(C2(CN)CC2)n1	843221157	DUPDLWRLPQJQSA-UHFFFAOYSA-N	277.755	2.613	0	50	CFAA	
O=C(N[C@@H]1CCCC2(CC2)C1)c1ccc2nc(CO)[nH]c2c1	888694198	SFSIVYLYDCCXPF-GFCCVEGCSA-N	299.374	2.508	0	50	CFAA	
COc1ccc2ccc(NC[C@H]3CCC[C@@H]3O)nc2c1	892704125	KXOJJBTUNFDRMN-DOMZBBRYSA-N	272.348	2.816	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCC[C@@H]1OCc1ccccc1	1776005581	KOGMUQFDZKCLHK-CABCVRRESA-N	259.349	2.817	0	50	CFAA	
CC1(NS(=O)(=O)c2cc3ccccc3s2)CC1	1185420951	BQOKMABXSCLQMQ-UHFFFAOYSA-N	267.375	2.732	0	50	CFAA	
CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1	19634857	XZLPUPFGLMGPKB-UHFFFAOYSA-N	287.190	2.658	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2cccc(F)c2Cl)C1	165336358	LOQDKKDXDQRTND-SNVBAGLBSA-N	284.762	2.551	0	50	CFAA	
Cc1nnc(COc2ccc3c(c2)CCC3=O)s1	275536261	RKQIKUZYFGJXCQ-UHFFFAOYSA-N	260.318	2.554	0	50	CFAA	
COc1ccc(CC(=O)Nc2cnn(C(C)C)c2)cc1	4721587	MHDFUZIIDFEOKP-UHFFFAOYSA-N	273.336	2.654	0	50	CFAA	
COc1cc2c(cc1-c1ccc(OC(C)C)nn1)OCO2	2100483132	UIGAAJWJJKGDAS-UHFFFAOYSA-N	288.303	2.668	0	50	CFAA	
CN(Cc1ccc(F)c(F)c1)c1cccc(C(=O)O)n1	2325776348	BMNRZUMNRNQIRN-UHFFFAOYSA-N	278.258	2.694	0	50	CFAA	
CC[C@](C)(CN(C)Cc1ccnc2[nH]ccc12)OC	2325800594	WDXKFIJKRXNNEO-OAHLLOKOSA-N	261.369	2.810	0	50	CFAA	
CC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12	380820	WDSQIXUDTWCQJO-UHFFFAOYSA-N	253.641	2.743	0	50	CFAA	
O=C(NC(=S)NCc1ccccc1)c1cccs1	503235	FPFZNOUMXIDUMU-UHFFFAOYSA-N	276.386	2.553	0	50	CFAA	
O[C@@H](COc1ccccc1F)Cn1cnc2ccccc21	608677	YAFRJMSJBZCDCZ-GFCCVEGCSA-N	286.306	2.615	0	50	CFAA	
COc1cccc([C@@H](C)NC(=O)c2c(C)noc2C)c1	2738029	IWXNCIKVRQKEIA-SECBINFHSA-N	274.320	2.791	0	50	CFAA	
C[C@H](NC(=S)NCc1ccncc1)c1ccccc1	3038951	WZESFECOWWNXME-LBPRGKRZSA-N	271.389	2.807	0	50	CFAA	
CC(=O)N[C@@H](C)c1nc(-c2ccccc2Cl)no1	6701695	AKNIIZNFJRBFRP-ZETCQYMHSA-N	265.700	2.587	0	50	CFAA	
Cc1ccccc1NC(=O)CN1CCc2ccccc2C1	6730842	HZMPGHZWYHVOAT-UHFFFAOYSA-N	280.371	2.992	0	50	CFAA	
C[C@H]1CCCC[C@H]1NS(=O)(=O)Cc1ccccc1	6741219	JVBFMEIRURQOFU-GXTWGEPZSA-N	267.394	2.685	0	50	CFAA	
NC(=O)[C@H](c1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1	245284712	UFVHRDPNNDCPFW-BPUTZDHNSA-N	272.392	2.725	0	50	CFAA	
Fc1ccc(Oc2ncccc2-n2cnnc2)cc1	65488855	KKPNGLHXYQQROW-UHFFFAOYSA-N	256.240	2.594	0	50	CFAA	
CCc1nc(C)sc1CNC(=O)CN1CCCCCC1	65466545	AWHOHWNZBZZMNS-UHFFFAOYSA-N	295.452	2.506	0	50	CFAA	
Cc1nc(CN(C)[C@H](C)Cc2ncccc2C)co1	67847533	XYAASDVRVBPODS-GFCCVEGCSA-N	259.353	2.749	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC2(CC2)C[C@@H]1C(=O)O	1535542696	KBQYPUNPDMBPCR-VHSXEESVSA-N	269.341	2.545	0	50	CFAA	
Cn1cncc1-c1noc([C@@H]2CCc3ccccc32)n1	350879238	FYVMFDOUFJQUKB-GFCCVEGCSA-N	266.304	2.548	0	50	CFAA	
COc1ccc(C2=CC(=O)OC3(CCCC3)O2)cc1	203614	AURFQIWFVGKEKU-UHFFFAOYSA-N	260.289	2.880	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1	1460447	MMEHIMAUIUAJGI-LBPRGKRZSA-N	267.394	2.812	0	50	CFAA	
COC(=O)c1c(Br)ccc(OC)c1C	71788985	TUXBCXWWUOZFOX-UHFFFAOYSA-N	259.099	2.553	0	50	CFAA	
COCC[C@@H]1CN(C(=O)c2ccc(Cl)c(C)c2)CCO1	219428114	SRIYFLJLTMBLAP-CYBMUJFWSA-N	297.782	2.526	0	50	CFAA	
COCc1ccc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)o1	328636142	VLASSJQFZAVKBE-DOMZBBRYSA-N	281.396	2.967	0	50	CFAA	
Cc1nc(CN(C)Cc2ccc(-n3cccn3)cc2)co1	72129590	GCYSAODKKPZKCF-UHFFFAOYSA-N	282.347	2.801	0	50	CFAA	
CC(C)(N)C(=O)Nc1cccc(C(=O)c2ccccc2)c1	236814805	GLKJSFKLYDJKQS-UHFFFAOYSA-N	282.343	2.593	0	50	CFAA	
CC(C)NC(=O)c1ccnc(-c2ccnc3c2ccn3C)c1	77484932	ODWHDCLRPCCZHS-UHFFFAOYSA-N	294.358	2.774	0	50	CFAA	
CSCCCN1CCN(C)[C@H](c2ccccc2)C1	225323774	KZACVDGWOSAPOE-HNNXBMFYSA-N	264.438	2.728	0	50	CFAA	
COCc1nc(CN2CCC[C@](CO)(C(C)C)C2)cs1	339709577	XYFHROYKXNJTPZ-HNNXBMFYSA-N	298.452	2.520	0	50	CFAA	
Cc1cc(-n2cnnc2)ncc1-c1cccc2c1OCC2	426701331	BCBHTPCHMAGQOZ-UHFFFAOYSA-N	278.315	2.573	0	50	CFAA	
COc1cc(Nc2nc(N)c3ccccc3n2)cc(OC)c1	41146373	TVLHQENVWYHRIB-UHFFFAOYSA-N	296.330	2.973	0	50	CFAA	
c1ccc2c(CCc3nc(C4CCOCC4)n[nH]3)c[nH]c2c1	97402300	RUKMPNJFGNPOOD-UHFFFAOYSA-N	296.374	2.965	0	50	CFAA	
COC(=O)c1cc(O)cc(-c2ccc3c(c2)OCO3)c1	97757337	IAMSTNAQLCYGDV-UHFFFAOYSA-N	272.256	2.575	0	50	CFAA	
Cc1ccccc1[C@@H](CC(=O)O)NC(=O)[C@H]1CC=CCC1	237596476	XKPXPCYKRSMGJF-DZGCQCFKSA-N	287.359	2.983	0	50	CFAA	
CCCn1ncc(-c2nc(-c3ccncc3)no2)c1C	96139849	JIPWQKQCXVKYQH-UHFFFAOYSA-N	269.308	2.714	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2	97679907	XBNQIXIBYGAYHW-CXAGYDPISA-N	289.423	2.996	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(Cc2cnc(C)nc2)C1	91426777	STLMIMBWGQHRDQ-KRWDZBQOSA-N	289.423	2.716	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(CCCc3cccnc3)C2)n1	244794547	QOUIUYQJWMLCDI-QGZVFWFLSA-N	284.407	2.775	0	50	CFAA	
Cc1noc([C@@H]2CCCCN2CCc2ccccn2)n1	244734300	NDANVDHSAHXIOM-AWEZNQCLSA-N	272.352	2.543	0	50	CFAA	
COCC1(CN=c2[nH]nc(C)c3ccccc23)CCCC1	534670909	PFSLIEWCNQOYOG-UHFFFAOYSA-N	285.391	2.979	0	50	CFAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)C1(C)COC1	534588256	CQKFXVXSBMRCJS-CYBMUJFWSA-N	275.392	2.896	0	50	CFAA	
O=C(c1ccoc1)N1CCCN(C[C@@H]2CC=CCC2)CC1	371412768	XXULMRJVERPVCN-OAHLLOKOSA-N	288.391	2.784	0	50	CFAA	
O=C(O)CN1Cc2ccccc2O[C@H](c2ccsc2)C1	299790386	BOSJVQCPRADOJB-AWEZNQCLSA-N	289.356	2.768	0	50	CFAA	
c1ccc(COCCCN2CCc3nocc3C2)cc1	670442505	IZYWCONCZJMWOV-UHFFFAOYSA-N	272.348	2.640	0	50	CFAA	
C[C@H]1Cc2cc(NC(=O)c3nn(C)cc3Cl)ccc2O1	885594336	JNVOLFXFPWEMOV-QMMMGPOBSA-N	291.738	2.649	0	50	CFAA	
COC(=O)c1c(Br)ccc(F)c1F	75852214	KKCARDZOSATPBH-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	
CC(C)N(CCC(=O)O)C(=O)C1CCC(F)(F)CC1	216230473	VBJBGCQHTASGEG-UHFFFAOYSA-N	277.311	2.524	0	50	CFAA	
CCOC[C@H](O)COc1cc(C)cc2ccc(C)nc12	193836994	DZBWEKMWJWKRNE-AWEZNQCLSA-N	275.348	2.628	0	50	CFAA	
Cc1cc(C)nc(N[C@H]2CCC[C@H]2Cc2cnn(C)c2)n1	585098911	PWKIQFZKQOHXAP-GJZGRUSLSA-N	285.395	2.650	0	50	CFAA	
CCCCCOCC(=O)N1CCC(=O)c2cc(O)ccc21	585127521	CDYAUVHUGRSQEN-UHFFFAOYSA-N	291.347	2.518	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CCC[C@H]2C[C@@H]21	796591995	YEYXDAKBRLRUDX-WPRPVWTQSA-N	251.717	2.751	0	50	CFAA	
O=C1N[C@H](c2cccnc2)C(=O)N1c1cccc(Cl)c1	761003061	GSEMEGPVJJVGNC-GFCCVEGCSA-N	287.706	2.533	0	50	CFAA	
CN(C)c1nnc(SCc2cccc3nccn23)s1	1615616087	VNOLWHLBUGBNLE-UHFFFAOYSA-N	291.405	2.544	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1	143737	HYLALACCMGYACT-UHFFFAOYSA-N	273.263	2.849	0	50	CFAA	
Cc1cccc(C)c1OC1CN(CC[C@H]2CCOC2)C1	1506404840	AOCZVWYWOUYCHA-HNNXBMFYSA-N	275.392	2.793	0	50	CFAA	
CCN1CCC[C@@H]1CN1CCCN(C2CCCCC2)CC1	1506418518	QKMCADUZBAXANN-GOSISDBHSA-N	293.499	2.811	0	50	CFAA	
CC1(C)CCN(C(=O)c2cc(F)ccc2O)CCS1	228671434	QHNSAHWHVNCWHS-UHFFFAOYSA-N	283.368	2.889	0	50	CFAA	
COc1cc(OCC=C(C)C)c(OC)c2c1OCO2	1848444135	OHXOLELPDOFNDJ-UHFFFAOYSA-N	266.293	2.778	0	50	CFAA	
c1cc(CN2CCC[C@@]3(CCc4c[nH]nc43)C2)cs1	1775980003	QYFMDUKTAUWFKN-OAHLLOKOSA-N	273.405	2.951	0	50	CFAA	
CCOc1ccccc1NC(=S)Nc1cc(C)n[nH]1	5817687	MQPWJLLSRSMZLA-UHFFFAOYSA-N	276.365	2.926	0	50	CFAA	
O=C(/N=c1/[nH]c2ccccc2s1)c1ccc2nc[nH]c2c1	11867526	JBAWEKPVGXQGGW-UHFFFAOYSA-N	294.339	2.847	0	50	CFAA	
C[C@@H](Oc1ccccc1Cl)C(=O)NCc1cccnc1	12380714	CYFPTGPBYDGWDB-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
Cc1ccc([C@@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1	169276169	BJCOXGANXKQLQC-GFCCVEGCSA-N	279.336	2.688	0	50	CFAA	
c1cn([C@H]2CCOC2)c(-c2ccc3[nH]ccc3c2)n1	1857728733	AUYUHUFRDDYQQQ-ZDUSSCGKSA-N	253.305	2.993	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1[C@@H](C)CCC[C@@H]1C	367753	QVODWCQSYNCBSF-STQMWFEESA-N	297.420	2.955	0	50	CFAA	
Cc1noc([C@H](C)SCC(=O)N[C@@H]2CCCC[C@H]2C)n1	248006130	DLQQSBKGRBGGTE-JFGNBEQYSA-N	297.424	2.867	0	50	CFAA	
COc1cc2c(cc1F)CN(c1ncnc3[nH]ccc13)CC2	346263742	PQNGBSLNBAYXKC-UHFFFAOYSA-N	298.321	2.668	0	50	CFAA	
CCc1nc(C)cc(N2CC[C@H](Oc3cccnc3C)C2)n1	376459458	FWUDCBRFJCJYFX-AWEZNQCLSA-N	298.390	2.709	0	50	CFAA	
CCc1ccccc1NC(=O)COc1ccc(OC)nc1	585123140	XDSGJZZASZJWKK-UHFFFAOYSA-N	286.331	2.670	0	50	CFAA	
Cc1cc(N2CC[C@H](C(=O)O)C2)c2cccc(F)c2n1	263531991	WZKLVSWVYUTGEF-JTQLQIEISA-N	274.295	2.593	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccnn2C2CCC2)cc1	901816532	WOSLPRAXVMNPNX-UHFFFAOYSA-N	291.376	2.717	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1	1875292379	GKJBVIPSAMPZLO-LZWOXQAQSA-N	272.392	2.913	0	50	CFAA	
Cn1cc(C[N@]2C[C@H]2COc2cccc3c2CCCC3)cn1	1875378527	FNNYYAKXJZJXNE-HRAATJIYSA-N	297.402	2.562	0	50	CFAA	
O=S(=O)(NCCCc1ccc(F)cc1)c1ccccc1	10543304	QLYIVEDFBDXKDL-UHFFFAOYSA-N	293.363	2.737	0	50	CFAA	
Cc1ncoc1CNC(=O)[C@H]1CCCC(C)(C)C1	1775986370	OFVUQLXTELHGGS-NSHDSACASA-N	250.342	2.816	0	50	CFAA	
COc1cccc(Cc2nc(O)c3c(n2)CC[C@@H](C)C3)c1	1776004040	LSWWJKLECPQFPQ-LLVKDONJSA-N	284.359	2.906	0	50	CFAA	
C[C@H]1CN(Cc2cnns2)C[C@@H](c2ccsc2)O1	253393916	NJNDCOMIULXTGK-CABZTGNLSA-N	281.406	2.562	0	50	CFAA	
Cc1nn(C)cc1CN1CCCSC[C@@H]1C(F)(F)F	934239752	ABGGUDORPRQWOQ-LLVKDONJSA-N	293.358	2.598	0	50	CFAA	
Nc1nc(Cl)cc(NCc2ccc3c(c2)CCCN3)n1	842306024	FSENXLYWNUKDJZ-UHFFFAOYSA-N	289.770	2.682	0	50	CFAA	
O=C(Nc1cccc2c1CCO2)c1ccc2c(n1)CCC2	2325767623	FLAMKLQXJCNHQE-UHFFFAOYSA-N	280.327	2.758	0	50	CFAA	
Oc1ncnc2ccc(-c3c[nH]c4ccccc34)nc12	2325863109	WBLQZSVCOYRFSX-UHFFFAOYSA-N	262.272	2.879	0	50	CFAA	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	29186	MEPGZXMSAHELSU-SNVBAGLBSA-N	273.785	2.903	0	50	CFAA	
COc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1	195331	ZALTZKRDLTXMBP-UHFFFAOYSA-N	290.407	2.734	0	50	CFAA	
CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC[C@@H]3O	208855	XOBTZBKDTWVVLX-ZDUSSCGKSA-N	259.305	2.714	0	50	CFAA	
OC[C@@H]1CCCCN1Cc1c(F)cccc1Cl	218207	YWHOQYBECZVTOL-JTQLQIEISA-N	257.736	2.826	0	50	CFAA	
CCCN(CCO)Cc1ccccc1C(F)(F)F	277601	RGYYHJLINAHYBZ-UHFFFAOYSA-N	261.287	2.910	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cc(-c2ccccc2OC)on1	423719	MLSLNORGULLGED-SNVBAGLBSA-N	274.320	2.879	0	50	CFAA	
COC(=O)Nc1nnc(-c2ccc(F)cc2)s1	620212	KLQOVKYBFMBOIX-UHFFFAOYSA-N	253.258	2.523	0	50	CFAA	
Cc1cccc2c1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C2	2379296	GDRKCTWPIYFOTA-CYBMUJFWSA-N	291.347	2.741	0	50	CFAA	
CC(C)(CNC(=O)C1CCCC1)CNC(=O)C1CCCC1	2750789	NGLHHZWEXVDEJN-UHFFFAOYSA-N	294.439	2.625	0	50	CFAA	
Cc1noc(C)c1C(=O)NCCCc1ccccc1	2872576	IMDZNKVPALSKFI-UHFFFAOYSA-N	258.321	2.654	0	50	CFAA	
O=C1OC(c2ccccc2)=N[C@@H]1Cc1ccccc1	3080927	RWJSXVNLBHUVDP-CQSZACIVSA-N	251.285	2.601	0	50	CFAA	
CC(C)C(=O)N(Cc1ccsc1)C[C@H]1CCCO1	55108229	ZXISOBSTISLQHI-CYBMUJFWSA-N	267.394	2.912	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@@H](C)[C@@H]1C	416081604	WMLLBYJVNXKLIG-UTUOFQBUSA-N	271.364	2.608	0	50	CFAA	
COC(=O)c1onc(-c2ccc(Cl)cc2)c1C(=O)OC	1406181	CLZQRSWKVOAQRI-UHFFFAOYSA-N	295.678	2.568	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1	103408739	LUSYCYKRKGPMMX-AEGPPILISA-N	279.405	2.603	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)c2ccccc2C)c1	20398224	FQBYYTDOTBONBB-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1F	20398983	CTPARPZWSAEMTR-NSHDSACASA-N	286.306	2.583	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)Nc2nc(C)c(C)s2)c1	65364484	NSTGHOAIKOLAIV-UHFFFAOYSA-N	289.360	2.971	0	50	CFAA	
Cc1noc([C@@H](NCc2cccs2)C2CCOCC2)n1	328624355	JTVOMBNYDJCXFC-ZDUSSCGKSA-N	293.392	2.697	0	50	CFAA	
O=C1NC2(CCCCCC2)O[C@H]1C(Cl)(Cl)Cl	71771175	FOEFCWMCYZFTOI-SSDOTTSWSA-N	286.586	2.922	0	50	CFAA	
CC(=O)c1cc(-c2cccc3c2CCNC3)ccc1O	71757176	SOGNQIMGIJELLJ-UHFFFAOYSA-N	267.328	2.908	0	50	CFAA	
COCCC[C@H]1CCCN(Cc2c(C)n[nH]c2C)C1	216251447	LYOYIVQKANSBSY-CQSZACIVSA-N	265.401	2.665	0	50	CFAA	
c1ccc2c(c1)CCOC21CCN(Cc2cncnc2)CC1	453572912	IRVSRWLVCQZGNG-UHFFFAOYSA-N	295.386	2.541	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1ccc(Cl)cc1)CC(=O)N2	72117319	ZTUFDUQRRDPMBJ-NSHDSACASA-N	275.739	2.856	0	50	CFAA	
CC(C)(C)C(=O)Nc1cc(O)cnc1Br	35270521	BSINMXALNIHGOQ-UHFFFAOYSA-N	273.130	2.534	0	50	CFAA	
COc1ccc(F)c(F)c1CN(C)[C@@H](C)c1ccncn1	215368190	CPAXCZRADXWOBK-JTQLQIEISA-N	293.317	2.956	0	50	CFAA	
c1ccc(CO[C@@H]2CCCN(Cc3cscn3)C2)nc1	215689725	MBHAJANQBPXZST-OAHLLOKOSA-N	289.404	2.719	0	50	CFAA	
C[C@H](CCn1cccn1)NC[C@@H]1CCN(C)c2ccccc21	159271949	NOMGQUVCSAJTAJ-CVEARBPZSA-N	298.434	2.875	0	50	CFAA	
Fc1ccc(-c2ccnc3nc(-c4ccncc4)nn23)cc1	71375935	OAQLPOUBQABMOJ-UHFFFAOYSA-N	291.289	2.992	0	50	CFAA	
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1ccccc1	44920972	DVNGKAFHRPADRA-UHFFFAOYSA-N	299.378	2.652	0	50	CFAA	
O=C1Nc2ccccc2NC12CCN(C1CCCC1)CC2	82138976	RHNWXCGXOUFBPQ-UHFFFAOYSA-N	285.391	2.828	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]1C(=O)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21	263534025	NSDJLAHEURICLF-RBZJEDDUSA-N	299.370	2.502	0	50	CFAA	
COc1ccccc1CN[C@H]1CCO[C@@H]1c1cccnc1	284853537	DWWHFWDRUGJSCO-DOTOQJQBSA-N	284.359	2.710	0	50	CFAA	
CCCCc1nc(CN2CCCC[C@H](N)C2)c(Cl)[nH]1	82133561	NEQKQZLWKDSXMP-NSHDSACASA-N	284.835	2.719	0	50	CFAA	
CC(=O)N1CCC(CNc2ncnc3cccc(C)c23)CC1	176806841	GUXQQRRUXWXYSY-UHFFFAOYSA-N	298.390	2.609	0	50	CFAA	
CO[C@@H]1[C@@H]2CCCC[C@@H]2C(=O)N1Cc1ccccc1	334162866	FLNNESFUNKLKDL-SQWLQELKSA-N	259.349	2.808	0	50	CFAA	
C[C@@H](N(C)Cc1nc(-c2ccoc2)no1)C1(C)CC1	177254118	MDZKBBXYYJOHCG-SNVBAGLBSA-N	261.325	2.950	0	50	CFAA	
O=C(O)c1ccc([C@@H]2CCCN(Cc3ncccn3)C2)cc1	95362260	WARXIDXINJFIAG-OAHLLOKOSA-N	297.358	2.554	0	50	CFAA	
CN1CCCC[C@@H]1C(=O)NCCCn1ccc2ccccc21	97425681	SLOLPXGMPAFNJL-QGZVFWFLSA-N	299.418	2.632	0	50	CFAA	
Cc1ccc(OCCc2cc(N(C)C)ncn2)c(C)c1	91694146	WUZFSQSSWMUEEI-UHFFFAOYSA-N	271.364	2.781	0	50	CFAA	
Fc1cc(I)c(C(F)(F)F)cn1	238601765	ZHMDYNTXYQDZJL-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
COCC[C@@]1(CO)CCCN(Cc2ccc(F)cc2C)C1	91474573	YWHWUPSISKQPBQ-KRWDZBQOSA-N	295.398	2.745	0	50	CFAA	
Cc1ncnc(N2CCC(CCn3ccnc3C)CC2)c1C	91626018	RNNWZMDGKBJZAX-UHFFFAOYSA-N	299.422	2.905	0	50	CFAA	
CC[C@]1(CO)CCCN(C(=O)c2ccc(C)cc2OC)C1	91818446	ONNMAQFXPREAAN-KRWDZBQOSA-N	291.391	2.628	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C(C)(C)CN)CC1	257643368	HNWOTMBVCFRORT-UHFFFAOYSA-N	256.390	2.618	0	50	CFAA	
CCn1cc(-c2ccc(C(=O)NCC(F)(F)F)cc2)cn1	534651807	YKLNDOZAVUHOAV-UHFFFAOYSA-N	297.280	2.862	0	50	CFAA	
NC(=O)c1ccc(Cl)c(OC(F)F)c1Cl	263623528	IGEACNUPMZOUAL-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
COc1ccc(NC(=O)[C@@H](C(C)C)n2cccc2)cn1	263587288	FFFSLWRULUWNCJ-CQSZACIVSA-N	273.336	2.728	0	50	CFAA	
C[C@]1(C(=O)N2[C@H]3CC[C@H]2CC(CO)C3)C[C@H]2CC[C@H]1C2	1551784335	WFGMNZGGQUUJHV-YLVYSCNESA-N	277.408	2.575	0	50	CFAA	
CC(C)(C(=O)N1CC[C@H](C(=O)O)C1)c1ccccc1Cl	269129660	ANVDQRSKUOWDJG-JTQLQIEISA-N	295.766	2.551	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(N)cc2CC1	95707354	PNIRXSPRJRSPJH-UHFFFAOYSA-N	262.353	2.605	0	50	CFAA	in-vitro
CC(=O)c1ccnc(NCC2CCSCC2)c1	408522149	DVRGVUAVARDQEA-UHFFFAOYSA-N	250.367	2.839	0	50	CFAA	
O=C(N[C@H]1C[C@H]1c1cccc(F)c1F)c1ccc[nH]1	584907117	WUMYRJJIVJHQAD-CABZTGNLSA-N	262.259	2.579	0	50	CFAA	
C/C(=C\c1ccco1)C(=O)N1CC[C@@H](O)CC(C)(C)C1	585090976	JXPUVNGUKFIOJR-CNELAYHGSA-N	277.364	2.692	0	50	CFAA	
CSC1(CNC(=O)Nc2cnc(C(C)(C)C)nc2)CC1	193766378	USXSYFURZSBIJR-UHFFFAOYSA-N	294.424	2.791	0	50	CFAA	
Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12	195542109	AKPUJHIFROOZSH-ZETCQYMHSA-N	281.308	2.552	0	50	CFAA	
CCn1nccc1-c1ccc([C@@H](C)C(=O)O)s1	569868112	SKHGKASGPYYZOH-MRVPVSSYSA-N	250.323	2.820	0	50	CFAA	
C[C@H](Nc1ccc(C(F)(F)F)cn1)c1cn[nH]c1	235521653	ZGSFQEXGOSRROP-ZETCQYMHSA-N	256.231	2.997	0	50	CFAA	
Fc1ncc(Br)cc1Br	15442704	OSYVBIHAXJHEJH-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	in-vitro
O=C(c1c[nH]c2ccccc12)N1CCC[C@]2(CCC[C@H]2O)C1	1704338643	WJYBBVWJLULCFL-SJLPKXTDSA-N	298.386	2.935	0	50	CFAA	
Cc1nccn1S(=O)(=O)c1ccc(C(C)C)cc1	5239199	RFTHNNGAXCWAMI-UHFFFAOYSA-N	264.350	2.552	0	50	CFAA	
COc1cccc(OC)c1OCCN1CCCCC1	5023409	WGJCQHVXGURWIA-UHFFFAOYSA-N	265.353	2.569	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)O	5031043	REPVRSDUMKJYOI-NSHDSACASA-N	285.299	2.791	0	50	CFAA	
COc1ccccc1CNC(=O)COc1ccc(F)cc1	5459576	XLGOQXYBPOFSLF-UHFFFAOYSA-N	289.306	2.530	0	50	CFAA	
O=C(N[C@H]1CCCN(Cc2ccc(Cl)cc2)C1)C1CC1	15073867	ICAOUMQBURKYQA-HNNXBMFYSA-N	292.810	2.831	0	50	CFAA	
COc1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1OC	15441505	SUBXEIQUVGKQGF-NWDGAFQWSA-N	292.331	2.778	0	50	CFAA	
c1ccc(-c2nc(-c3nc(C[C@@H]4CCCO4)no3)c[nH]2)cc1	19882820	QDVAUFDEJICSOQ-LBPRGKRZSA-N	296.330	2.848	0	50	CFAA	
CNc1ncccc1C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857676282	QDFXJHNXUXLLJX-XQQFMLRXSA-N	273.380	2.679	0	50	CFAA	
CC(C)(C(=O)O)n1ccc(NC(=O)CC2=CCCCC2)n1	659205253	ZPPHAKMXBUKPFH-UHFFFAOYSA-N	291.351	2.532	0	50	CFAA	
O=C(Nc1ccccc1)N1CCC[C@H](n2ccnn2)CC1	902991092	WCLOAUQXYOCGEK-AWEZNQCLSA-N	285.351	2.537	0	50	CFAA	
Cc1ccc([C@@H](C)C(=O)Nc2nccnc2C2CC2)o1	906416523	LQBYMUUTDNTDBE-SNVBAGLBSA-N	271.320	2.998	0	50	CFAA	
FC(F)(F)C1(c2noc(Cc3cscn3)n2)CC1	952876304	LQYFJPSUCPMALN-UHFFFAOYSA-N	275.255	2.711	0	50	CFAA	
Cn1cc(C[N@@]2C[C@H]2COc2cccc3ccccc23)cn1	1875379453	QMECOAISLQUQEN-KKSFZXQISA-N	293.370	2.837	0	50	CFAA	
Cc1ccc(-c2nncn2C)cc1-c1cccc(O)c1CO	1875338768	LFERXKCULHFIGY-UHFFFAOYSA-N	295.342	2.655	0	50	CFAA	
c1cc(OC[C@@H]2C[N@@]2CC2CC2)cc(Oc2ccncn2)c1	1875381773	HLFZKULBDDYKDF-VBKZILBWSA-N	297.358	2.742	0	50	CFAA	
Fc1cccc(CN2CCN(C3CCCC3)CC2)c1	19293864	IAGCGNNJOYIDCB-UHFFFAOYSA-N	262.372	2.886	0	50	CFAA	
C[C@H](O)CC(C)(C)CN[C@@H](C)Cc1ccccc1O	1775992783	VBRNTAWESOZHGO-STQMWFEESA-N	265.397	2.710	0	50	CFAA	
C[C@H](CC(=O)N1CC(c2ncc[nH]2)C1)c1ccc(F)cc1	1776005260	CFKMXJJLBKROMP-LLVKDONJSA-N	287.338	2.668	0	50	CFAA	
C[C@H]1CN(CCSc2ccccc2)C[C@H](C)O1	20653619	PUEXDBWZCWWBQD-STQMWFEESA-N	251.395	2.888	0	50	CFAA	
Cc1csc(C(=O)N(C2CC2)[C@@H](C)C(=O)O)c1Cl	263336578	NPJRAFGVMCJOGH-ZETCQYMHSA-N	287.768	2.788	0	50	CFAA	
c1ccc(CCc2noc([C@@H]3CCCNCC3)n2)cc1	650224215	HHSNJBLCMGIPNJ-CQSZACIVSA-N	271.364	2.712	0	50	CFAA	
Cc1cccc(CCN2CCC(OCC3CC3)CC2)n1	574272760	AICBGOMCLBVHIK-UHFFFAOYSA-N	274.408	2.824	0	50	CFAA	
CC(C)(C)O[C@H]1C[C@@H](Cn2cc(-c3cncs3)nn2)C1	2325772796	JSHNPPDSPFDOJV-PHIMTYICSA-N	292.408	2.995	0	50	CFAA	
NCc1c(F)ccc(-c2cc[nH]c3nccc2-3)c1F	2325873418	GOIJWENWVAUIMT-UHFFFAOYSA-N	259.259	2.918	0	50	CFAA	
O=C1NCc2ccc(CCc3ccc(F)cc3)cc21	2325901472	HOHRCKCCAQCFOQ-UHFFFAOYSA-N	255.292	2.854	0	50	CFAA	
O=C(Nc1ccccc1F)[C@H]1COc2ccccc2O1	130423	IXTPJKCIPOZENB-CQSZACIVSA-N	273.263	2.604	0	50	CFAA	
CCCCOc1ccc(CSCCNC(=N)N)cc1	1828807	SHFWWBIGLMEJHF-UHFFFAOYSA-N	281.425	2.582	0	50	CFAA	
Cc1cc(C(=O)O)n(Cc2ccc(Cl)cc2)n1	2520649	PICZPZQVRBKDDZ-UHFFFAOYSA-N	250.685	2.591	0	50	CFAA	
CC(C)N1C[C@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O	2846957	AMCZIBCHGUEDJV-SECBINFHSA-N	298.745	2.675	0	50	CFAA	
Cc1ccc(C)c(NC(=O)C(=O)NC2CCC(C)CC2)c1	4868102	SAUGSYPFYAXNPA-UHFFFAOYSA-N	288.391	2.937	0	50	CFAA	
CCC(=O)N[C@@H](C)c1nc(-c2ccccc2Cl)no1	4998097	MXHLSFAVDKGDLW-QMMMGPOBSA-N	279.727	2.977	0	50	CFAA	
Nc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1	6659422	PFSPJLIJASGYME-HNNXBMFYSA-N	266.344	2.899	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(C)c1	101713578	LJJZQYNKZXCXAZ-JURCDPSOSA-N	269.344	2.839	0	50	CFAA	
O=S(=O)(NC(=C(F)F)C(F)(F)F)c1ccccc1	100300527	IBCOACFMUBBMAI-UHFFFAOYSA-N	287.209	2.635	0	50	CFAA	
c1cnc2sc(CN3CCC(n4ccnc4)CC3)nc2c1	341561740	ICYUTYFJMJLGOK-UHFFFAOYSA-N	299.403	2.725	0	50	CFAA	
Cc1nccn1CCc1nc(-c2cccc3[nH]ccc23)no1	20775556	RICQYGRELAXGCL-UHFFFAOYSA-N	293.330	2.966	0	50	CFAA	
C=Cc1ccc(NC(=O)N2C[C@@H]3CC[C@H](C2)[C@@H]3O)cc1	102812112	DKVVHXSBTIURAS-NHAGDIPZSA-N	272.348	2.564	0	50	CFAA	
CCCN1CCC(N2CCc3ccccc3C2)CC1	23282809	QDXJILSWYXJZIF-UHFFFAOYSA-N	258.409	2.919	0	50	CFAA	
NC(=O)CSc1ccc(-c2ccc(O)cc2)cc1	67872604	XGMFJCYCLNBIGA-UHFFFAOYSA-N	259.330	2.637	0	50	CFAA	
Fc1ccc(Br)nc1Br	67175896	GOAOEPAQKOERAT-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	in-vitro
CC(C)Oc1ncccc1-c1nc(-c2ccccn2)no1	348884266	OPTYXNGUKAHXGQ-UHFFFAOYSA-N	282.303	2.981	0	50	CFAA	
C[C@H]1CN[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C	22113759	JCGKNAFPLNQLDQ-GXTWGEPZSA-N	276.380	2.957	0	50	CFAA	
CCN(C(=O)CCc1cncs1)C1CCCC1	353479254	AOCJDZXDOJYOIY-UHFFFAOYSA-N	252.383	2.867	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@H](C)[S@@](=O)CC2)c(F)c1	253426135	YBNZBSQMDAWRRZ-YBTHPKLGSA-N	298.383	2.509	0	50	CFAA	
CC[C@@H](C)NC[C@@H](O)COc1ccc(Cl)c(C)c1	32119657	PLOMLGYSFVSGPV-VXGBXAGGSA-N	271.788	2.776	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCNC(=O)C1)c1cccc2ccccc12	158363538	QEAMOKQNGNHYGO-GXTWGEPZSA-N	296.370	2.543	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)c1cnn2c1CCCC2	77503629	UWBJFBANSNARAA-AWEZNQCLSA-N	298.390	2.628	0	50	CFAA	
O=C(Nc1ccccn1)N1CC[C@@H](Cc2ccncc2)C1	378623931	NWURYLWLQSZTKA-AWEZNQCLSA-N	282.347	2.573	0	50	CFAA	
CC1(C)OC[C@H](COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)O1	241739103	RAAFEUFVTBYGOX-RVMXOQNASA-N	268.353	2.507	0	50	CFAA	
C[C@@H](c1ccc(-c2nc(N(C)C)n(C)n2)cc1)N1CCCC1	426728286	NPZFHGFEGBNKFR-ZDUSSCGKSA-N	299.422	2.705	0	50	CFAA	
CC(C)n1cnnc1CN(C)C(=O)CCc1ccsc1	82115512	RWXPSDMFVLUNNK-UHFFFAOYSA-N	292.408	2.512	0	50	CFAA	
CNc1nc(C)cc(C[C@@H]2COc3cc(OC)ccc3C2)n1	91586347	XBWGVVYLUFNXTR-GFCCVEGCSA-N	299.374	2.629	0	50	CFAA	
O=C(c1ccccc1Cl)N1CCC[C@]2(CCOC2)C1	91656199	SDJZNQFQTGIRSE-HNNXBMFYSA-N	279.767	2.983	0	50	CFAA	
COc1ncc(Cl)c(N2CCC[C@@H]2c2ccccn2)n1	532268858	CWDICXWLFAUUQO-GFCCVEGCSA-N	290.754	2.875	0	50	CFAA	
CCc1n[nH]c(C(=O)N[C@@H](c2cccc(C)n2)C2CC2)c1C	97527196	DSUFZOIXTDIIMK-MRXNPFEDSA-N	298.390	2.865	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc2nc([C@H](C)O)[nH]c2c1	96136282	MBDNGAOMVFJCIX-VIFPVBQESA-N	256.309	2.623	0	50	CFAA	
CC(=O)N1CC[C@H](c2nc(-c3ccccc3Cl)no2)C1	178634087	CUYJXRIDHYJEMA-JTQLQIEISA-N	291.738	2.726	0	50	CFAA	
CCCn1ncc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c1C	91678525	SABURRCKLUEQDP-GOEBONIOSA-N	283.375	2.887	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@H]1C=Nc3ccccc31)C2	242648789	RIJFNUHYNBVLOZ-QVHKTLOISA-N	284.359	2.655	0	50	CFAA	
Cc1cc(O)ncc1C(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21	253552605	DGEPYOYSAVSADA-MBNYWOFBSA-N	274.364	2.889	0	50	CFAA	
CC(C)n1nccc1-c1ccc(N2CCOCC2)cc1	534637084	JIRTXTAPOVPXKW-UHFFFAOYSA-N	271.364	2.968	0	50	CFAA	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2	264982829	GYUUGLMPHVGKNQ-XTWPYSKKSA-N	257.333	2.532	0	50	CFAA	
COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC	142416568	APCLRHPWFCQIMG-UHFFFAOYSA-N	294.328	2.966	0	50	CFAA	
O=c1c2ccc(C(F)(F)F)cc2ncn1C[C@@H]1CCCO1	584884467	DUQLMRHVNHPLQA-JTQLQIEISA-N	298.264	2.594	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N[C@H]1c2ccccc2CC[C@@H]1n1ccnc1	685939499	RUSYQOZVLIOZJT-ZCPGHIKRSA-N	295.386	2.884	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)N2[C@@H](C)CC[C@@H]2C)cc1C	408112106	KGSYGISRTBLXNY-SRVKXCTJSA-N	278.400	2.989	0	50	CFAA	
CCn1cc([C@H](C)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)cn1	184429639	FJYFVONCNYBCRZ-MHEUCROKSA-N	275.396	2.511	0	50	CFAA	
COCc1cccc(-c2noc([C@@H]3CCCO3)n2)c1	273662160	AHVNGHPYNWBICQ-LBPRGKRZSA-N	260.293	2.735	0	50	CFAA	
C[C@H]1CCCC[C@@H]1CNCc1nc(C2CCOCC2)n[nH]1	631213093	ISRFGKWRLACSGK-GXTWGEPZSA-N	292.427	2.615	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@H](NC[C@@H]2CC=CCC2)CCO1	275546133	MYCBSLHABNYDTK-FMKPAKJESA-N	275.396	2.586	0	50	CFAA	
Cn1ccc(NC(=O)Nc2cc(-c3ccccc3)on2)n1	170599662	CJIUBYQTQBKWMG-UHFFFAOYSA-N	283.291	2.719	0	50	CFAA	
CCCCN(C)C(=O)c1cc(-c2cccc(O)c2)on1	635200676	VVAUGEIWRREPMY-UHFFFAOYSA-N	274.320	2.919	0	50	CFAA	
Cc1ccccc1-c1cnc(CN(C)C2(CO)CC2)o1	552020583	QWHZEOJFXKHXEV-UHFFFAOYSA-N	272.348	2.607	0	50	CFAA	
Cc1noc2cc(NC(=O)c3ncn(C(C)(C)C)n3)ccc12	585126970	MMJBEEFUEFQESE-UHFFFAOYSA-N	299.334	2.735	0	50	CFAA	
Cc1noc(Cl)c1CC(=O)N1CCS[C@H](C)CC1	191929870	YWFWMUHCIHWCSC-MRVPVSSYSA-N	288.800	2.533	0	50	CFAA	
C[C@H](C(=O)O)N(C)C(=O)NCc1csc2ccccc12	577134821	LLHOOJAIOHWWDQ-SECBINFHSA-N	292.360	2.516	0	50	CFAA	
CC(C)(C)c1noc(-c2cccc3oc(O)nc23)n1	656187500	NADDEVLLADGNEM-UHFFFAOYSA-N	259.265	2.881	0	50	CFAA	
CN1CCC[C@H](CN(C)Cc2ccc(Cl)o2)C1	92253339	GBYPWTPVUZYQJJ-NSHDSACASA-N	256.777	2.707	0	50	CFAA	
Cc1ccc(NC(=O)NCCC[C@@H]2CCOC2)cc1	96137942	CJZCMZPBVQYACF-CYBMUJFWSA-N	262.353	2.933	0	50	CFAA	
Cc1cc(C)c2c(c1)N(C(=O)c1ncccc1F)CCO2	1616043633	OCSZMVKIXNLLQZ-UHFFFAOYSA-N	286.306	2.877	0	50	CFAA	
CC(C)c1cccc(C(=O)N2CCC(C(=O)O)CC2)c1	200913910	XOFDGJUXDOCBTB-UHFFFAOYSA-N	275.348	2.747	0	50	CFAA	
O=C(N[C@H](c1ccccn1)C(F)(F)F)c1cnsc1	1857687708	AUNDKEIOQSLISM-SECBINFHSA-N	287.266	2.572	0	50	CFAA	
NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	152628	YNOPIKHMZIOWHS-UHFFFAOYSA-N	257.133	2.823	0	50	CFAA	in-vitro
COc1nc(N[C@@H](C)c2ccc(C)nc2)ncc1F	1704312509	SCHAZRQWIZSIHX-VIFPVBQESA-N	262.288	2.501	0	50	CFAA	
C[C@@H](NCc1ccnc(C(F)(F)F)c1)c1cnc[nH]1	1875284723	JFVKJRWQAWBMGF-MRVPVSSYSA-N	270.258	2.674	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)c1ccc(-c3cnco3)cc1)C2	1772807693	RXECPCZUUWOZMC-BBRMVZONSA-N	268.316	2.824	0	50	CFAA	
C[C@H](N[C@@H]1CCC[C@H]1O)c1ccc(OC(F)F)cc1	246589478	ZGXDTOVDBZMQAX-ZWKOPEQDSA-N	271.307	2.852	0	50	CFAA	
O[C@H](COc1ccc(F)cc1)CSc1ccccn1	11692550	KINMOEHZUGILSQ-GFCCVEGCSA-N	279.336	2.753	0	50	CFAA	
COc1ccccc1CNC(=O)c1cc(C)oc1C	12931360	BKRKLASQXAWBJI-UHFFFAOYSA-N	259.305	2.835	0	50	CFAA	
COc1cc2c(cc1OC)C(=S)NC1(CCCC1)C2	13556222	YSGDHIIQUUQLIY-UHFFFAOYSA-N	277.389	2.838	0	50	CFAA	
Cc1ccc(CS(=O)(=O)N(C)Cc2ccccc2)cc1	16577982	RBLMVWHWHJZPCC-UHFFFAOYSA-N	289.400	2.957	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C)c1	340446	UXTUZDVBTDNMIU-OLZOCXBDSA-N	273.332	2.909	0	50	CFAA	
Cc1ccnc(NCc2ccc(C)nc2N2CCCC2)n1	302032888	CYZHZDYXOFYMEZ-UHFFFAOYSA-N	283.379	2.701	0	50	CFAA	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)C1[C@@H]2CCC[C@@H]12	230223361	NDYWIAAHGSVAJY-MCIONIFRSA-N	287.359	2.673	0	50	CFAA	
Cc1ccc(NC(=O)c2cc(CC[C@H](C)O)on2)c(C)c1	901396293	NHBBXBRWGFIBJK-LBPRGKRZSA-N	288.347	2.857	0	50	CFAA	
CC(C)c1ccc(-c2cccc(CC(=O)O)c2)nn1	1242259957	KDEAPAQCZUYPCB-UHFFFAOYSA-N	256.305	2.894	0	50	CFAA	
Fc1ccc(F)c(CCN[C@H]2CCCc3c[nH]nc32)c1	857857051	QOULJVBVKGSDMZ-AWEZNQCLSA-N	277.318	2.898	0	50	CFAA	
Cc1nc2ccccc2n1CCNC1[C@@H](C)COC[C@@H]1C	863983142	CITIMNDQHKMZOP-STQMWFEESA-N	287.407	2.605	0	50	CFAA	
O=S(=O)(c1cc(F)ccc1Cl)N1CCCSC1	952964877	XUOVUBPRKUTOLA-UHFFFAOYSA-N	295.788	2.564	0	50	CFAA	
O=C(c1c[nH]nc1C(F)F)N1CCCCCCC1	1875321619	OMCLIJADAZEECF-UHFFFAOYSA-N	257.284	2.754	0	50	CFAA	
c1cnc(Oc2ccccc2OC[C@@H]2C[N@]2CC2CC2)nc1	1875381133	LETZZZJLZBNHLR-XOBRGWDASA-N	297.358	2.742	0	50	CFAA	
Fc1cnc(-n2cc(-c3cc(F)ccc3F)cn2)nc1	1776003073	UIWZSCUMSIDWEV-UHFFFAOYSA-N	276.221	2.747	0	50	CFAA	
N=c1[nH]cc(C(=O)N2CCC3(CCCCCC3)C2)s1	584887673	WLIUOMRSESMSRU-UHFFFAOYSA-N	279.409	2.742	0	50	CFAA	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1	29473	MWLDTINHWDXKLQ-NSHDSACASA-N	279.336	2.865	0	50	CFAA	
O=C(O)c1nccnc1Oc1cccc(C(F)(F)F)c1	149657	QCVLWOOQXHZABF-UHFFFAOYSA-N	284.193	2.986	0	50	CFAA	
COc1ccccc1NS(=O)(=O)Cc1ccccc1	270145	WLQUMCCAIKFKOP-UHFFFAOYSA-N	277.345	2.637	0	50	CFAA	
COc1ccc2c(c1)-c1nc(NC(C)=O)sc1CC2	382299	KNNBXFBLNXHSLZ-UHFFFAOYSA-N	274.345	2.876	0	50	CFAA	
Cc1ccc([C@@H](NC(N)=O)c2ccc(F)cc2)cc1	437980	GPQNAEMXMBPYQD-CQSZACIVSA-N	258.296	2.892	0	50	CFAA	
O=C(O)CN1CCc2ccccc2[C@@H]1c1cccs1	2456103	YZOPQCLGVHTCFK-OAHLLOKOSA-N	273.357	2.780	0	50	CFAA	
Cc1ccccc1NC(=O)C(=O)N[C@H](C)c1ccccc1	2993426	BVHWYPDUWHOWKS-CYBMUJFWSA-N	282.343	2.811	0	50	CFAA	
CCc1nnc(NC(=O)NC2CCCCC2)s1	6451352	JFDQITHACORKAO-UHFFFAOYSA-N	254.359	2.555	0	50	CFAA	
COc1ccccc1CCNC(=O)Cc1cccc(C)c1	6731214	LYHAOQMZBBPQAK-UHFFFAOYSA-N	283.371	2.905	0	50	CFAA	
CCCNC(=O)C1CCN(Cc2ccccc2C)CC1	9062933	CPFATZZKDSUXPE-UHFFFAOYSA-N	274.408	2.733	0	50	CFAA	
Cc1cccn2c(CNC3CSCCSC3)cnc12	67805404	UYUXAQQVWKCXHA-UHFFFAOYSA-N	293.461	2.581	0	50	CFAA	
Cl[Sn]12CCCN(CCC1)CCC2	170174534	BRPCJQRIZVVNKX-UHFFFAOYSA-M	294.414	2.670	0	50	CFAA	
Cc1ccc(C(=O)Nc2cnn(C(C)C)c2)c(C)n1	66412416	ZFUARHJWQTYHDN-UHFFFAOYSA-N	258.325	2.728	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cc2c(s1)CCCC2	13331137	KFIMYPLAPPVKRJ-LLVKDONJSA-N	265.378	2.536	0	50	CFAA	
COc1ccc(NCc2n[nH]c(-c3ccco3)n2)cc1	32501664	QAQMBVWZBZGPHT-UHFFFAOYSA-N	270.292	2.685	0	50	CFAA	
CN(C)CCO[C@@H](c1ccccc1)c1ccc(N)cc1	214079318	UKEYWSCIOPFZBD-KRWDZBQOSA-N	270.376	2.936	0	50	CFAA	
FC(F)(F)c1cc(Cl)c2nnc(S)n2c1	3337406	OFZTXHRIINHBNB-UHFFFAOYSA-N	253.636	2.690	0	50	CFAA	
CCOc1ccc(C(=O)N2CCC3(CCOCC3)CC2)o1	71715181	IWVVNXRTVYGTCS-UHFFFAOYSA-N	293.363	2.711	0	50	CFAA	
CCc1onc(C)c1[C@H]1CCCN1C(=O)NC(C)C	33270668	KHXDSYBOZJUDRY-LLVKDONJSA-N	265.357	2.800	0	50	CFAA	
CCN1CCC[C@H](c2nnc3c(C(F)(F)F)cccn23)C1	32561071	KMHSCZZWZDNBJR-JTQLQIEISA-N	298.312	2.947	0	50	CFAA	
CCO[C@H]1C[C@@H](N=c2[nH]nc(C3CC3)o2)C12CCCCC2	329342607	BDYZEEMNJZWBET-OLZOCXBDSA-N	291.395	2.909	0	50	CFAA	
Cc1cccc(OC[C@H](O)CNCCCc2ccccc2)c1	34031830	HEGFPYTUYMSACT-GOSISDBHSA-N	299.414	2.957	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)c1sccc1Cl	219282790	AWCJCGIXFYGPJB-QMMMGPOBSA-N	259.758	2.558	0	50	CFAA	
CCO[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1c1nc(C)cs1	257365255	QDGBLJSGBFMTIZ-RWMBFGLXSA-N	294.420	2.930	0	50	CFAA	
CC1(NC(=O)c2cc(Cl)c3c(c2)OCO3)CCC1	125431566	COMOYOXSEJOGFY-UHFFFAOYSA-N	267.712	2.741	0	50	CFAA	
Cc1nc(N2CCCC2)ccc1NC(=O)N1CCCC1	130009355	UZTBZPIZNVZLEP-UHFFFAOYSA-N	274.368	2.618	0	50	CFAA	
C[C@@H]1CN(c2cccc(C(F)(F)F)n2)CCCO1	171046677	UUMNOABPALDRAX-SECBINFHSA-N	260.259	2.716	0	50	CFAA	
Cc1ncc(CN(C)Cc2ccc(-n3cccn3)cc2)n1C	72154395	DVUPTAXTKBXIBL-UHFFFAOYSA-N	295.390	2.546	0	50	CFAA	
Cc1ncsc1CCn1ccnc1-c1ccncc1	71758991	SUICGHGFFJFGBT-UHFFFAOYSA-N	270.361	2.953	0	50	CFAA	
Fc1ccc([C@@H]2COCCN2Cc2ccncc2F)cc1	336228070	JUDXFAJKUQYHCW-INIZCTEOSA-N	290.313	2.933	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@H](CCC(=O)O)C1)c1cccs1	237409217	PSELSDFUBXEIAW-NWDGAFQWSA-N	295.404	2.955	0	50	CFAA	
O=C([C@@H]1CC12CCSCC2)N1CCO[C@H](C2CCC2)C1	334794463	MICRMKHIAILUAU-KBPBESRZSA-N	295.448	2.547	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2cc(C)n(C)c2C)C1	223694053	FYCHOKMBCRMDRR-HNNXBMFYSA-N	292.423	2.921	0	50	CFAA	
c1ccc(-c2cc(-c3nc([C@H]4CCOC4)no3)n[nH]2)cc1	89851110	SDOXQPIEBSKWEF-NSHDSACASA-N	282.303	2.631	0	50	CFAA	
COc1cc(N2CCC[C@@H]2C(F)(F)F)ccc1N	85652826	LPEHQUMQJRYXSX-LLVKDONJSA-N	260.259	2.809	0	50	CFAA	
CCOC(=O)C(=O)c1ccc2c3c(cccc13)CC2	83230303	PEOBJOVWXOXLHX-UHFFFAOYSA-N	254.285	2.684	0	50	CFAA	
O=C(O)[C@H]1C[C@@]12CCCN(C(=O)OCc1ccccc1)C2	145571521	AFZFJLKFGPVCET-CZUORRHYSA-N	289.331	2.510	0	50	CFAA	
COCCC[C@H]1CCCN(c2ccncc2F)C1	96163093	UKWVBUHQXCQOPM-GFCCVEGCSA-N	252.333	2.864	0	50	CFAA	
OCCNc1cc(-c2cccc(Cl)c2Cl)ncn1	97757800	FVIFHSUVRNCVTJ-UHFFFAOYSA-N	284.146	2.855	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1c1nc(-c2nccc(C)n2)no1	289258621	QNYMLNDXAURKQU-WDEREUQCSA-N	274.324	2.508	0	50	CFAA	
COc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O	95544888	WHFZICHQZCSDRE-CHWSQXEVSA-N	285.343	2.931	0	50	CFAA	
FC(F)(F)c1nc2c(Br)cccn2n1	238515024	IMTKYKFCFXZUET-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	
COc1cccc(-c2cnn(CC3CC3)c2)c1OC	96149301	ZQLRNJFADNMQPI-UHFFFAOYSA-N	258.321	2.977	0	50	CFAA	
O=C1CSc2ccccc2N1CC[C@H]1CCOC1	95373106	TVNJOIZTBDDMKZ-NSHDSACASA-N	263.362	2.552	0	50	CFAA	
COc1ccccc1Cc1nc(C)n(-c2ccccn2)n1	91988282	FPPXILGIZAXHTO-UHFFFAOYSA-N	280.331	2.570	0	50	CFAA	
COc1ccc(-c2nc(N3CCCCC3)n(C)n2)c(C)c1	96137401	UULDVZHDJLVDQD-UHFFFAOYSA-N	286.379	2.789	0	50	CFAA	
NC(=O)c1ccc(C[C@H]2CCOc3ccccc3C2)cc1	95503972	RVJKBTAKXCAGRI-CQSZACIVSA-N	281.355	2.969	0	50	CFAA	
CN(CCCc1cccnc1)Cc1cnc2ccccn12	241081900	YSDLHEGXZZSJHO-UHFFFAOYSA-N	280.375	2.794	0	50	CFAA	
C[C@@H](c1cc(F)ccc1F)N(C)Cc1c[nH]cn1	180060152	UGZBAIXEFAXJRG-VIFPVBQESA-N	251.280	2.881	0	50	CFAA	
CC1CCN([C@H](C)C(=O)NCc2cccc3[nH]ccc23)CC1	252505685	VSOGLGUFIHNVEX-CQSZACIVSA-N	299.418	2.905	0	50	CFAA	
Cc1ccccc1[C@H](CO)NC(=O)CCc1cccs1	539982109	PIAWDVSJKOAVAT-HNNXBMFYSA-N	289.400	2.839	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299739552	PYYNJPQRHOJFGU-NSHDSACASA-N	278.421	2.697	0	50	CFAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccc(F)cc1)c1cc[nH]c1	299741618	GXOCQUIMVPSKRC-WFASDCNBSA-N	288.322	2.661	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)C[C@@H](C)n1ccnc1C	299757420	HDRLHJRJNICHSN-SECBINFHSA-N	277.290	2.553	0	50	CFAA	
CCNC[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1	725244052	NCQQUKCVJRAIJL-TXEJJXNPSA-N	256.390	2.679	0	50	CFAA	
CCCCc1nc([C@@H](O)COc2ccccc2C)n[nH]1	822886097	KSLGYIMOIFJXLV-LBPRGKRZSA-N	275.352	2.568	0	50	CFAA	
Nc1c2c(nc3c1cnn3-c1ccc(F)cc1)CCCC2=O	584906319	YMLCOVWHEUZYHR-UHFFFAOYSA-N	296.305	2.661	0	50	CFAA	
Cc1cc(C)c(CNC(=O)N2CC=C[C@H]2C(C)C)cn1	584898378	PFZHKKJOXOPGGW-HNNXBMFYSA-N	273.380	2.804	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(O)cn1)c1nc(C)c(C)s1	584898713	WGAXOBBZTJOBID-NSHDSACASA-N	291.376	2.742	0	50	CFAA	
Cc1nc2ccc(Cl)cn2c1CN(C)C[C@@H]1CCCO1	670444300	NNGPUPYTCGWBSO-ZDUSSCGKSA-N	293.798	2.907	0	50	CFAA	
COc1cc2c(cc1Br)C(=O)CCC2	147754577	KYUUBEHTLWUGRP-UHFFFAOYSA-N	255.111	2.977	0	50	CFAA	
C[C@]1(C(=O)Nc2cccc(-n3cnnc3)c2)CC=CCC1	1355228088	PUGGRMBJDDMFTQ-INIZCTEOSA-N	282.347	2.952	0	50	CFAA	
COc1cccnc1C(=O)N[C@@H]1CCc2c(OC)cccc21	631791837	DHLMUDWEHJXPJV-CYBMUJFWSA-N	298.342	2.516	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NCc1ocnc1C	585119949	CBFURAQIOBXWBY-UHFFFAOYSA-N	259.309	2.922	0	50	CFAA	
CC(C)N1CCN(c2ncc(C(F)(F)F)s2)CC1	276919904	QSZQOPSXEOCHPY-UHFFFAOYSA-N	279.331	2.692	0	50	CFAA	
CC(C)CN1CCN(c2ccnc3ccccc23)[C@H](C)C1=O	170601061	JKIZSKLDVCMIJU-CQSZACIVSA-N	297.402	2.928	0	50	CFAA	
COc1cccc(OC)c1[S@@](=O)Cc1nc(C)cs1	170606449	GPKCGNZNRXMXSN-IBGZPJMESA-N	297.401	2.777	0	50	CFAA	
CN(CC1CCCC1)C(=O)CCOCC(F)(F)C(F)F	170611152	NWBWGJNCUSIAGV-UHFFFAOYSA-N	299.308	2.942	0	50	CFAA	
CC[C@]1(CO)CCCN(CCc2ccc(F)c(F)c2)C1	187534779	GPFSHJQDUOVWEN-INIZCTEOSA-N	283.362	2.992	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)n1C	189049285	FVMWIJHSHXGKJH-OCCSQVGLSA-N	278.396	2.515	0	50	CFAA	
C[C@H](NC(=O)Nc1cnns1)c1ccc(F)cc1F	190784593	YIGOVYOEECFVDB-LURJTMIESA-N	284.291	2.699	0	50	CFAA	
CCCNc1ccc(CNC(=O)Nc2cccnn2)cc1	192417602	JOORLNYNFMYWIC-UHFFFAOYSA-N	285.351	2.620	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](O)CN2C(=O)C(F)=C(C)C)c1	583614774	UKLIFNFWSVAAQT-OCCSQVGLSA-N	293.338	2.593	0	50	CFAA	
O=C(Nc1cnn(-c2ccccc2)n1)[C@H]1CC12CCCC2	777530166	LGPKVRJMRWZSOM-CYBMUJFWSA-N	282.347	2.786	0	50	CFAA	
NC(=O)c1ccc(NC(=O)CCC2CCCC2)cc1	476115	SVXQIYKNIDAOQG-UHFFFAOYSA-N	260.337	2.694	0	50	CFAA	
CCCN1CCC(NCc2cccc(F)c2)CC1	217692	ABEBLKYZQXUPCF-UHFFFAOYSA-N	250.361	2.790	0	50	CFAA	
COc1cc(C)c(CNCC[C@H]2CCOC2)cc1C	1857712132	LPFWJJYJXOTGJF-AWEZNQCLSA-N	263.381	2.828	0	50	CFAA	
CCC1(NC(=O)Cc2c[nH]c3cc(F)ccc23)CC1	452460548	PLQFUSIZWQVBOG-UHFFFAOYSA-N	260.312	2.908	0	50	CFAA	
CC[C@H](Nc1nnc(CN)o1)C12CC3CC(CC(C3)C1)C2	1772709003	HDDTWTMHCRISMM-PCPABOIYSA-N	290.411	2.935	0	50	CFAA	
CCOc1cc(C(=S)N2CCCC2)ccc1O	13124830	MKGQMBWEVSVOJO-UHFFFAOYSA-N	251.351	2.562	0	50	CFAA	
O=C1N/C(=C/c2ccccc2)C(=O)N1Cc1ccccc1	5900242	DDPHUZBJVKGQLI-RVDMUPIBSA-N	278.311	2.780	0	50	CFAA	
O=C(O)CN(C(=O)c1cc2ccc(Cl)cc2[nH]1)C1CC1	238086834	DBQBHEFVUPLZJD-UHFFFAOYSA-N	292.722	2.511	0	50	CFAA	
O=C(CC1(O)CCC1)N1CCCC[C@H]1c1ccco1	336226711	GLJQYUOULXFLOD-LBPRGKRZSA-N	263.337	2.638	0	50	CFAA	
Cc1ccc(C2(CNC(=O)c3cc[nH]n3)CCC2)cc1C	684064452	KGMNLKAPJJEKEH-UHFFFAOYSA-N	283.375	2.878	0	50	CFAA	
C=CC(=O)N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1	1120461113	XKOZQRSHGKYAAM-SECBINFHSA-N	285.174	2.874	0	50	CFAA	
CC[C@@H]1CCN(c2nc(-c3nn(CC)nc3C)cs2)C1	864369756	NJEYYAZFGJGEGO-LLVKDONJSA-N	291.424	2.966	0	50	CFAA	
Cc1cc(CN[C@@H](C)CCc2cccc(F)c2)n[nH]1	1875262782	QMWODNSSHQAXCX-NSHDSACASA-N	261.344	2.968	0	50	CFAA	
C[C@H](N)[C@H]1CCCN(c2nccnc2-c2ccccc2)C1	1875307799	KUFVCEBBGOQZMS-ZFWWWQNUSA-N	282.391	2.707	0	50	CFAA	
CC1(C)CC(NC(=O)NC2CCCCC2)CC(C)(C)N1	94466	ROQXTAUUWSZSGL-UHFFFAOYSA-N	281.444	2.928	0	50	CFAA	
NC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1	143362	GCOJRZUTPVKMPA-UHFFFAOYSA-N	271.345	2.594	0	50	CFAA	
CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCOCC1	229647	OHLXUHVTXOXTNX-UHFFFAOYSA-N	270.332	2.721	0	50	CFAA	
COc1cc(C(=O)N2CCCC[C@@H]2C)cc(OC)c1OC	1456483	AUPTUDNZZPPZNQ-NSHDSACASA-N	293.363	2.727	0	50	CFAA	
c1ccc2c(c1)CC1(CO2)CN(C2CCSCC2)C1	2356147812	QEFBNXCUVDRBMT-UHFFFAOYSA-N	275.417	2.819	0	50	CFAA	
Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O	3357015	HFVCCRIZAJWJSW-UHFFFAOYSA-N	254.648	2.671	0	50	CFAA	
O=C(NCCCn1ccnc1)C12CC3CC(CC(C3)C1)C2	3893786	LFJXKBKKKJWMGD-UHFFFAOYSA-N	287.407	2.606	0	50	CFAA	
CCOc1c(Br)cc(CNC)cc1OC	4657516	ZTNBWKVVDYPVRZ-UHFFFAOYSA-N	274.158	2.576	0	50	CFAA	
O=C(Oc1ccccc1F)[C@@H]1COc2ccccc2O1	4811140	LZRRBCBUGJOULQ-AWEZNQCLSA-N	274.247	2.571	0	50	CFAA	
CC[C@H]1CCCCN1S(=O)(=O)c1cc(F)ccc1F	6726023	NEHSNSNLCAMADY-NSHDSACASA-N	289.347	2.918	0	50	CFAA	
Cc1ccc(COc2cccc(CNCCO)c2)cc1	6743377	DEIGVWQFYYLWLF-UHFFFAOYSA-N	271.360	2.656	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)c1cc(Cl)sc1Cl	223832874	MZXGOOXDDTUDJT-ZCFIWIBFSA-N	294.159	2.744	0	50	CFAA	
CCC(CC)n1nc(C)cc1NC(=O)[C@H]1CCCO1	55253147	RGSYFUCGKALDAS-GFCCVEGCSA-N	265.357	2.670	0	50	CFAA	
Cc1cnc([C@H](NC(=O)OC2CCOCC2)C2CC2)s1	225835196	YNIOQDFXRKSDQO-GFCCVEGCSA-N	296.392	2.808	0	50	CFAA	
O=C(C[C@H]1C=CCC1)N1CCC[C@@H](CN2CCCC2)C1	20637233	YWQXUGMZUWLQIH-HOTGVXAUSA-N	276.424	2.677	0	50	CFAA	
OC1(c2ccccn2)CCN(CCCc2ccco2)CC1	20453652	SHTDUDRDYPVMOE-UHFFFAOYSA-N	286.375	2.591	0	50	CFAA	
Cc1cnc(C)c(N2CCO[C@H](CCc3ccccc3)C2)n1	65370079	WIQJKDNHOGSOCB-QGZVFWFLSA-N	297.402	2.931	0	50	CFAA	
O[C@@H]1CCN(CCc2ccc(-c3ccccc3)cc2)C1	20706807	XPGWZJHRLUGYAO-GOSISDBHSA-N	267.372	2.963	0	50	CFAA	
CCO[C@H](CC)CNc1cc(C)nc2c(C)c(C)nn12	72421937	WOELKORNURKDJY-CYBMUJFWSA-N	276.384	2.882	0	50	CFAA	
Cc1ccsc1CN(C)[C@H]1CCN(C(C)(C)C)C1=O	425392250	ZFZPVAZFVMUDON-LBPRGKRZSA-N	280.437	2.888	0	50	CFAA	
Cc1cc(NCCc2cccnc2)n2nc(C)c(C)c2n1	72408582	MVGHIHYNBKHWIP-UHFFFAOYSA-N	281.363	2.704	0	50	CFAA	
CC(C)OCC(=O)N1CCC[C@@H](CN2CCCCCC2)C1	328586875	WLYQOWUQGSSTSY-INIZCTEOSA-N	296.455	2.526	0	50	CFAA	
Cc1cc(C)c2oc(N3CCn4cnnc4[C@@H]3C)nc2c1	450479164	LUDQSGILSLHDHU-NSHDSACASA-N	283.335	2.617	0	50	CFAA	
C[C@@H](O)CNCC1=Cc2cc(Cl)cc(Cl)c2OC1	125165868	OCSISVLUIZNQTP-MRVPVSSYSA-N	288.174	2.740	0	50	CFAA	
CC(C)(C)OCc1cccc(CNC(=O)c2cn[nH]c2)c1	171080104	YLFXCALQJJXSEP-UHFFFAOYSA-N	287.363	2.655	0	50	CFAA	
CCn1cc(CN(C)c2nc(C)cc(C3CCC3)n2)cn1	71767663	QRDIOPJLNHWTPU-UHFFFAOYSA-N	285.395	2.905	0	50	CFAA	
C[C@H](C1CCN(CCCc2cn[nH]c2)CC1)N1CCCC1	32577582	KINPMQJCHRQLRN-OAHLLOKOSA-N	290.455	2.539	0	50	CFAA	
CCCn1ccnc1CN1CCCC[C@H]1c1nc(C)no1	215402177	SLMVVDFFQYCZJX-ZDUSSCGKSA-N	289.383	2.712	0	50	CFAA	
c1cncc(C2CN(Cc3ccc(-n4cccn4)cc3)C2)c1	72144059	MIACGUNFXSVMFV-UHFFFAOYSA-N	290.370	2.867	0	50	CFAA	
O=C(c1ccc(F)cc1)N1Cc2ccccc2CO1	377141657	OZCTZMCZHPHTOF-UHFFFAOYSA-N	257.264	2.913	0	50	CFAA	
Cc1ccc(NC(=N)Nc2nc(=O)c3ccccc3[nH]2)cc1	40385349	PHFYPEIWBFTBAO-UHFFFAOYSA-N	293.330	2.690	0	50	CFAA	
Clc1ccccc1[C@H]1CCCN1CCn1cncn1	242191410	XFHWMJWTOTYZRI-CQSZACIVSA-N	276.771	2.769	0	50	CFAA	
CN1CC[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Cl)s1	220216517	LSIAXCILCONQHL-ZJUUUORDSA-N	284.812	2.710	0	50	CFAA	
Cn1cnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1	183711428	SFKUPBOZPZXQID-UHFFFAOYSA-N	296.305	2.874	0	50	CFAA	
CCC[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)C[C@H]1N(C)C	95497504	XEPHJASUJLXOEZ-IUODEOHRSA-N	296.361	2.767	0	50	CFAA	
Cc1noc(C)c1CN1C[C@H](Cc2ccccc2)CC1=O	95519895	NOBPFQDLNNJZJH-OAHLLOKOSA-N	284.359	2.883	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2ccn(C(C)C)n2)cs1	330737807	OHKZAXIUGNKRFU-VIFPVBQESA-N	278.381	2.720	0	50	CFAA	
CC[C@@H](NC(=O)CCc1cccc(Cl)c1)[C@H]1C[C@H](O)C1	240517201	NWNNDJAGDUZHAO-BPLDGKMQSA-N	295.810	2.938	0	50	CFAA	
Cc1ccc(-c2nnc([C@H]3CC[C@H](CN)CC3)o2)cn1	245204525	CTFNUOBRMISUAN-HAQNSBGRSA-N	272.352	2.673	0	50	CFAA	
Cc1nc(CN(C)C(=O)C[C@@H]2CCCc3ccccc32)no1	181033380	ARQDBDJDCDLMCG-AWEZNQCLSA-N	299.374	2.847	0	50	CFAA	
O=C(C[C@H]1CCOC1)NC1(Cc2ccc(Cl)cc2)CC1	534634886	ZDHIRWNYAVQEGJ-CYBMUJFWSA-N	293.794	2.958	0	50	CFAA	
COc1ccc(-c2cnn([C@@H](C)C(=O)O)c2)cc1C	534653009	CUUATFAXBRZTTD-JTQLQIEISA-N	260.293	2.513	0	50	CFAA	
CC(C)c1ccccc1NC(=O)N(C)Cc1cnc(N)nc1	299790948	CSAKJXZFAPXBNS-UHFFFAOYSA-N	299.378	2.846	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1c(C)ncn1C	670436366	WNBOJDJMCQLNOA-HNNXBMFYSA-N	299.374	2.545	0	50	CFAA	
COCCOCCN(C)Cc1[nH]c2ccccc2c1C	670458837	XWKPEWHNIVYDBU-UHFFFAOYSA-N	276.380	2.571	0	50	CFAA	
COc1ncccc1CNCCCn1ccnc1C(C)C	952990910	JVDKBXUZGSMIOE-UHFFFAOYSA-N	288.395	2.590	0	50	CFAA	
CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	402989027	LPTYPVPDGWHTEP-IVMMDQJWSA-N	299.370	2.946	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@H](N)C[C@H]1C)c1cccc(F)c1	408519153	ICYMEUNLTNCLOL-JMSVASOKSA-N	278.371	2.658	0	50	CFAA	
C[C@H]1CCNC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1	186684492	LIQJTMWHCSBRBF-UFBFGSQYSA-N	287.190	2.721	0	50	CFAA	
C[C@@H](O)[C@](C)(CNc1ncc(F)cn1)Cc1ccccc1	276578059	ARHZVKVCONJREE-WBMJQRKESA-N	289.354	2.657	0	50	CFAA	
OCc1cccc(CNc2cncc(Br)c2)c1	189823727	RYVWJXIJFDVCBP-UHFFFAOYSA-N	293.164	2.949	0	50	CFAA	
Cc1ccc(-c2noc([C@H]3CCc4cncn4C3)n2)cc1	585133213	AWDKRIBPIWHKDA-ZDUSSCGKSA-N	280.331	2.972	0	50	CFAA	
Cc1cnc(-c2ccccc2NC(=O)[C@H]2CCCO2)o1	585124435	CVVZAGQIOYPAKF-CYBMUJFWSA-N	272.304	2.768	0	50	CFAA	
COc1cccc2c1CCN(C(=O)Nc1cccnc1)CC2	192584562	PDMVUIGNKNAXSO-UHFFFAOYSA-N	297.358	2.723	0	50	CFAA	
CC(=O)c1sccc1OCc1ncnn1CC(C)C	193516900	NFAJWCXQZYTUNP-UHFFFAOYSA-N	279.365	2.777	0	50	CFAA	
Cc1cc(NS(=O)(=O)/C=C/c2ccccc2F)no1	800036220	MRVMGPIWDOZVIZ-VOTSOKGWSA-N	282.296	2.535	0	50	CFAA	
CC1=C(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)OCCO1	1506421607	KGRIPAQIZKRGMS-JTQLQIEISA-N	291.322	2.550	0	50	CFAA	
CCCc1ncc(CN=c2c(F)c[nH]cc2Cl)o1	1857531764	RIDCUADIHDLHMI-UHFFFAOYSA-N	269.707	2.849	0	50	CFAA	
CN(CCCOc1cccc(Cl)c1)c1n[nH]c(=N)s1	1857671477	STUCGTWWKULSTL-UHFFFAOYSA-N	298.799	2.509	0	50	CFAA	
CN(C(=O)c1c(F)cccc1F)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529101291	BUYHNMYYEVEEAP-BKUVIOGVSA-N	295.329	2.586	0	50	CFAA	
C[C@H](c1ccccc1)n1nccc1NC(=O)C1CCOCC1	1529167019	DBAKWDJROCBYNR-CYBMUJFWSA-N	299.374	2.858	0	50	CFAA	
COc1nc(NC(C)(C)CN2CCCCCC2)ncc1F	1772701780	HLIRERATCKSBNE-UHFFFAOYSA-N	296.390	2.691	0	50	CFAA	
COCc1cc(CN2C[C@H]3C[C@@]3(C)C2)ccc1OC	1772811509	XVJVWZLKMDFHST-ZBFHGGJFSA-N	261.365	2.683	0	50	CFAA	
CC(C)(C)c1cc(NC(=O)c2ccc3c(c2)OCO3)no1	12381620	ADLYLAJPPBKTSA-UHFFFAOYSA-N	288.303	2.953	0	50	CFAA	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1nnc[nH]1	12380738	WMXJTNUCDANHOG-SSDOTTSWSA-N	282.756	2.577	0	50	CFAA	
CCOC(=O)[C@]1(CCOC)CCCN(C/C=C/C(C)C)C1	12467102	FVJKUTXXNMJBAM-JKNJVXJCSA-N	297.439	2.880	0	50	CFAA	
CC(C)=CC/C=C1\CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	2472823	HDZCYWICCGGCST-AMYKANGRSA-N	252.310	2.855	0	50	CFAA	
O=C(Nc1cc(C(F)(F)F)ccc1F)N[C@@H]1CCOC1	159348714	VTSHBIZDNNILPP-MRVPVSSYSA-N	292.232	2.755	0	50	CFAA	
Cc1cc(C)n2ncc(-c3nccn3-c3cccnc3)c2n1	1857693514	AFMVEMPFYKFLFV-UHFFFAOYSA-N	290.330	2.594	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3ncc4c(n3)CCCC4)cc2)CN1	1875247224	GFWWYOBTYJLTHN-HNNXBMFYSA-N	293.370	2.626	0	50	CFAA	
CCN(CC)C(=O)c1ccc(Br)cc1	5313877	LDUPVXSXLZOQAF-UHFFFAOYSA-N	256.143	2.931	0	50	CFAA	in-vitro
CO[C@]1(C)C[C@H](NC(=O)CCCc2nccs2)C1(C)C	240551704	GVMALEWSZKBKRB-XHDPSFHLSA-N	296.436	2.786	0	50	CFAA	
CC1(C)CC[C@H](N2CCN(c3cccnc3)CC2)C1	1258603384	YRHDWRWXZWLUMO-AWEZNQCLSA-N	259.397	2.782	0	50	CFAA	
Fc1ccc([C@H]2c3[nH]cnc3CCN2Cc2ccon2)cc1	931389353	MCXVHWDBXVEUMJ-INIZCTEOSA-N	298.321	2.685	0	50	CFAA	
CCn1nccc1C(=O)Nc1ccc(-c2nncs2)cc1	1128507930	HDQQFRSYGZTEAX-UHFFFAOYSA-N	299.359	2.674	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](N2CCCC2=O)C(C)(C)C1	952993250	SODGDEAXVGAVOO-GFCCVEGCSA-N	296.411	2.644	0	50	CFAA	
O=C(O)CC1CC(Nc2cccc(-n3cccn3)c2)C1	1875270544	QYRBLZWFOAVDMY-UHFFFAOYSA-N	271.320	2.538	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccccc1F	248148512	SNGIBDXFNZKJDM-HUUCEWRRSA-N	276.355	2.525	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2C[C@@H](C(=O)O)CC[C@@H]2C)c1	263525973	UBMXCTIHJRIFRG-STQMWFEESA-N	275.348	2.629	0	50	CFAA	
CCc1csc(CN[C@H](C)CC(C)(C)OC)n1	67947831	RRCVWOXFFXVCAA-SNVBAGLBSA-N	256.415	2.999	0	50	CFAA	
COc1ccc(-c2nnc(N3CCCCC3)o2)cc1	641251581	VHMNCKRMBQXZPR-UHFFFAOYSA-N	259.309	2.736	0	50	CFAA	
Cc1cccc2nc(NC(=O)C3CC(n4ccnc4)C3)[nH]c12	2325786895	VHOCJWWHWYOCDS-UHFFFAOYSA-N	295.346	2.658	0	50	CFAA	
C[C@H](F)COC(=O)c1c(C2CC2)nn2ccccc12	2325794477	CVDSPCZWGVPOPI-VIFPVBQESA-N	262.284	2.727	0	50	CFAA	
CCNC(=O)N1CCc2ccc(NCc3ccccn3)cc21	151705417	LYXWOFVHMGKJEP-UHFFFAOYSA-N	296.374	2.786	0	50	CFAA	
Cc1nn(C(=O)c2ccco2)c(C)c1Br	34715	ZRSBKCHWRILEAV-UHFFFAOYSA-N	269.098	2.544	0	50	CFAA	
O=S1(=O)N=C(N2CCCc3ccccc32)c2ccccc21	49346	XNFREBLYHGIUTO-UHFFFAOYSA-N	298.367	2.588	0	50	CFAA	
CCOC(=O)c1ccc2c(c1)c1c3n2CCN[C@H]3CCC1	188851	HHFYDXQZAAYDIX-AWEZNQCLSA-N	284.359	2.799	0	50	CFAA	biogenic
COc1ccccc1CNC(=O)Cc1ccc(F)cc1	318917	QZZCVUNZILNIPR-UHFFFAOYSA-N	273.307	2.693	0	50	CFAA	biogenic
Cc1cccc2sc(NC(=O)[C@H]3CCCO3)nc12	367240	SJXBQRZUENKNEV-SECBINFHSA-N	262.334	2.722	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1	375248	PMQDFLRCWUPHOW-UHFFFAOYSA-N	288.322	2.690	0	50	CFAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cncs3)C[C@H]2C1	2356148955	BREJTBGKRQSERQ-KPWCQOOUSA-N	279.453	2.694	0	50	CFAA	
CC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3	2981384	HSPAFLPZFLFUBA-UHFFFAOYSA-N	258.273	2.597	0	50	CFAA	biogenic
CC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl	3124294	JHGPJLGGWSOMDC-VIFPVBQESA-N	282.554	2.898	0	50	CFAA	
O=C(c1cc2c3c(c1O)CCCN3CCC2)C(F)(F)F	3684147	KFUIVAHDJGKDBK-UHFFFAOYSA-N	285.265	2.836	0	50	CFAA	
C[C@H](O)CNCCOc1ccc2ccccc2c1Cl	4833183	JJVQJJAASQFFJI-NSHDSACASA-N	279.767	2.842	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2	100023360	ZNRGQMMCGHDTEI-CLLJXQQHSA-N	284.359	2.950	0	50	CFAA	in-vitro
c1cnn(CC2CCN(Cc3ccc4c(c3)CCO4)CC2)c1	111229223	MAPYVRYFRVLRCP-UHFFFAOYSA-N	297.402	2.730	0	50	CFAA	
Cn1cncc1CN[C@@H]1CCSc2ccccc21	112341037	UJCPXFYGJKODKV-CYBMUJFWSA-N	259.378	2.747	0	50	CFAA	
CC(C)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1	9231741	SDNLXGHQACLHKO-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
Cc1ccc([C@H](NC(N)=O)c2ccccc2F)cc1	23550200	BVHANGZFJFZKHW-AWEZNQCLSA-N	258.296	2.892	0	50	CFAA	
Cc1nn(C)cc1CN(C)Cc1ccc(-c2cc[nH]n2)cc1	20233961	NKLHPGIPQHTSML-UHFFFAOYSA-N	295.390	2.751	0	50	CFAA	
CC(C)[C@@H](C)n1c(CCc2ccccc2)n[nH]c1=O	67842620	YGGYBRJGOMPMNT-GFCCVEGCSA-N	259.353	2.574	0	50	CFAA	
O=C1O[C@@H](c2ccccc2)[C@H](C(=O)O)c2ccccc21	170317	JBFZOPKAXVDCAT-KGLIPLIRSA-N	268.268	2.767	0	50	CFAA	biogenic
Cc1cc(CNC(=O)c2ccn(C(C)C)c2C)nc(C)n1	353465626	ZARVNQRHKCLBSD-UHFFFAOYSA-N	286.379	2.714	0	50	CFAA	
Cc1sc(-c2ccccn2)nc1OC(=O)C1CC1	1385747	SQMJOBADDXVCQV-UHFFFAOYSA-N	260.318	2.829	0	50	CFAA	
O=C(O)[C@@H]1CC=C(Cl)C[C@H]1C(=O)NC1CCCCC1	4949667	OUULHQDOHGXNAE-VXGBXAGGSA-N	285.771	2.669	0	50	CFAA	
Cc1cc(C(=O)N2Cc3cccnc3C2)c(F)cc1F	328589771	AQAPCCLYKZTILE-UHFFFAOYSA-N	274.270	2.824	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1ccc(F)cc1Cl)CC(=O)N2	72117254	AZGSKSKLHSIWAD-JTQLQIEISA-N	293.729	2.995	0	50	CFAA	
Cc1nc(-c2nccc(-c3cc(C(=O)O)ccn3)n2)cs1	71754501	ONUJBPQPGCWLQN-UHFFFAOYSA-N	298.327	2.669	0	50	CFAA	
C[C@@H](c1ccon1)N(C)C(=O)c1cn(C)c2ccccc12	215642867	QSJSCELVUKOOSU-NSHDSACASA-N	283.331	3.000	0	50	CFAA	
CC(C)c1nc(N2CCO[C@@H](c3ccc(F)cc3)C2)no1	71767821	RGVJEHOIAWBSSF-CYBMUJFWSA-N	291.326	2.910	0	50	CFAA	
C[C@H](Cc1ccccc1)C(=O)N1CCOCC12CCC2	152125363	ZFQSCKZIYRVEED-CQSZACIVSA-N	273.376	2.647	0	50	CFAA	
COc1cccc(OCCCc2ccc(C(N)=O)cc2)c1	77456947	SIDJQDDYGXDCGQ-UHFFFAOYSA-N	285.343	2.806	0	50	CFAA	
Cc1csc([C@@H]2CCCN(C(=O)c3ccncc3)C2)n1	173431629	DPWSPGBPNWEISH-CYBMUJFWSA-N	287.388	2.866	0	50	CFAA	
CN(C(=O)[C@H]1CC12CCCCC2)[C@H]1CN2CCC1CC2	335476127	FATAWYGFXCPYBP-CABCVRRESA-N	276.424	2.509	0	50	CFAA	
O=C1CCCc2cc(I)ccc21	49588542	TUMAMZXVZVEYLU-UHFFFAOYSA-N	272.085	2.810	0	50	CFAA	
COC(=O)N1CCC[C@@H](c2nccn2CC2CCC2)C1	95370553	KDUXJEHIWACXMZ-CYBMUJFWSA-N	277.368	2.629	0	50	CFAA	
O=C(O)c1cccc([C@H]2CCCN(Cc3ncccn3)C2)c1	95369802	DYJWJSJIRSBFHK-HNNXBMFYSA-N	297.358	2.554	0	50	CFAA	
Cn1ccc2cc(CN3CCC[C@]4(CCNC4)C3)ccc21	97742955	USVKVFWZUYYMRC-GOSISDBHSA-N	283.419	2.754	0	50	CFAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@@H](C(=O)O)C2)cc1	299740578	AFEWOUCKGSFUOE-CYBMUJFWSA-N	289.375	2.596	0	50	CFAA	
CC(C)(C)C[C@H](NC(=O)c1ncc[nH]1)c1cccnc1	670462989	QTNAOTPDZGQQQU-LBPRGKRZSA-N	272.352	2.712	0	50	CFAA	
CCCCO[C@H]1C[C@@H](N(C)C(=O)c2c[nH]c(C)n2)C1(C)C	267874658	RAWPNKMBAQFKNO-KGLIPLIRSA-N	293.411	2.774	0	50	CFAA	
O=C1CCC2(CCN1)CCN(CC1=CCCCC1)CC2	670438492	QOTZHEVLPGLLDJ-UHFFFAOYSA-N	276.424	2.869	0	50	CFAA	
CCOC(=O)[C@H](C(=O)c1ccncc1)c1ccc(F)cc1	167991219	HIMSOLORGBMBAH-AWEZNQCLSA-N	287.290	2.750	0	50	CFAA	
OC[C@@H]1CCCN(CCNCc2cccc3ccccc23)C1	952967163	JTGFHCFPZFXBCF-MRXNPFEDSA-N	298.430	2.634	0	50	CFAA	
Cc1csc2c(N3CC[C@H](N4CCCC4)C3)ncnc12	189978857	XZATXOHPURNLRY-LBPRGKRZSA-N	288.420	2.674	0	50	CFAA	
O=C([C@H](CO)c1ccccc1)N(Cc1ccccc1)C1CC1	665881438	VWYDNMKGDWGEMD-GOSISDBHSA-N	295.382	2.954	0	50	CFAA	
C[C@H](CCN1CCO[C@]2(CCOC2)C1)c1ccccc1	194710338	UOHRHBOMWIHQBM-NVXWUHKLSA-N	275.392	2.672	0	50	CFAA	
CC[C@@H](C)Oc1cc(CN2CC(C)(CO)C2)ccc1OC	656775812	SKAYSMLBWGYCGZ-CYBMUJFWSA-N	293.407	2.687	0	50	CFAA	
CC[C@H](C)[C@H](CNc1ccccc1CS(C)(=O)=O)OC	585117298	XNPMERYFXVQSFZ-WFASDCNBSA-N	299.436	2.704	0	50	CFAA	
Cc1ccc2c(NC[C@@](C)(O)CCCO)ccnc2c1C	1506413748	VAYNQRITOYNRMR-KRWDZBQOSA-N	288.391	2.787	0	50	CFAA	
c1cc(C[C@@H]2COC[C@H]2NC2CCCCCC2)ccn1	1529186483	GEONMNIDGXEVMB-NVXWUHKLSA-N	274.408	2.952	0	50	CFAA	
CO[C@H](C)c1nnc(NC(=O)c2cc(C)nc(C)c2)s1	1529142957	ZTTHWOBSBHSZRZ-SECBINFHSA-N	292.364	2.510	0	50	CFAA	
Cn1cc(C(=O)CC(=O)c2ccc(Cl)cc2)cn1	121960334	CZSCDJSETTZPLZ-UHFFFAOYSA-N	262.696	2.529	0	50	CFAA	
CCc1nccc(-c2nccn2-c2ccc3c(c2)COC3)n1	1772808073	YJDNVWOPVZFYIP-UHFFFAOYSA-N	292.342	2.922	0	50	CFAA	
c1ccc(CC[C@]23CNC[C@@H]2CN(Cc2ccoc2)C3)cc1	1772703537	MFRFFPUSGAUVHF-RTBURBONSA-N	296.414	2.934	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1nc(C)cs1	14018722	ZBPDFAIZAWIHFE-UHFFFAOYSA-N	251.311	2.563	0	50	CFAA	
CCCCC(=O)NC1CCN(Cc2ccccc2)CC1	16602705	XNQOATPRXUJUDA-UHFFFAOYSA-N	274.408	2.957	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)NCC2	19229988	GZGZWZVAJDFXJK-QGZVFWFLSA-N	269.344	2.939	0	50	CFAA	biogenic,in-vitro
CCOc1ccccc1CNC[C@@H]1CCCN1CC	19959535	GCAZXKHJDQJBCM-HNNXBMFYSA-N	262.397	2.659	0	50	CFAA	
C[C@H](c1ccncn1)N(C)C(=O)c1cccc2c1NCCC2	1857702755	BTXMOTLRLHVHTR-GFCCVEGCSA-N	296.374	2.668	0	50	CFAA	
O=C(Nc1n[nH]c2c(C(F)(F)F)cccc12)c1ccno1	1875248971	BFRVYLSWSYSGAF-UHFFFAOYSA-N	296.208	2.822	0	50	CFAA	
CCOC(=O)[C@H]1CCc2sc(NC(=O)C3CC3)cc2C1	1857784660	WIKCTPYLPWPZQS-JTQLQIEISA-N	293.388	2.765	0	50	CFAA	
Cn1cc(C[N@@]2C[C@@H]2COc2ccc3ccccc3c2)cn1	1875378604	HLNYITZHCXGCSZ-UTKZUKDTSA-N	293.370	2.837	0	50	CFAA	
Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1	162464332	BKUYNYMPONXXPG-UHFFFAOYSA-N	254.696	2.528	0	50	CFAA	
COc1ccc([C@@H](C)NCc2n[nH]cc2C)cc1F	340044264	WUCBCWIIIFIUPU-SNVBAGLBSA-N	263.316	2.717	0	50	CFAA	
O=C(N[C@H]1CCC[C@H]1C(=O)O)c1ccc(C(F)F)cc1	909714546	AQLKIQZCYQIBSC-MNOVXSKESA-N	283.274	2.607	0	50	CFAA	
O=C1[C@@H](Cc2ccccc2)NC(=S)N1Cc1ccccc1	234059	KCPWXWBVHYMNNX-OAHLLOKOSA-N	296.395	2.515	0	50	CFAA	
CCOc1ccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)cc1	267956	MBHPXTNYWRCQNE-VXGBXAGGSA-N	294.420	2.891	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccsc1	2575670	NMIXJPLQPAOBBV-JTQLQIEISA-N	285.365	2.659	0	50	CFAA	
CCOc1ccc2[nH]c(C)c(CCC(C)=O)c(=O)c2c1	3877521	LNWDCWXEMFGSRI-UHFFFAOYSA-N	273.332	2.757	0	50	CFAA	biogenic
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Cl)cc1O	100670943	VOIQGFKCZWLILA-UWVGGRQHSA-N	277.707	2.501	0	50	CFAA	
COC(=O)c1ccc(Oc2ccc(F)cc2F)nc1	117144876	MUKGSKCAPATZNF-UHFFFAOYSA-N	265.215	2.939	0	50	CFAA	
CC[C@@H](Oc1cccc(Cl)c1)C(=O)NC1CC1	20492302	MHSAUZXSGZOMLF-GFCCVEGCSA-N	253.729	2.776	0	50	CFAA	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(N)cc2)c1	20130420	FPFZOIOKBHAJLB-UHFFFAOYSA-N	276.361	2.686	0	50	CFAA	
Cc1nn(C2CCOCC2)c(C)c1Br	68957993	XWZSZRXMMMCEHP-UHFFFAOYSA-N	259.147	2.614	0	50	CFAA	
COc1cc(C(C)=O)cc(OC)c1Br	118790441	BUZNTURMLBZGLK-UHFFFAOYSA-N	259.099	2.669	0	50	CFAA	
Cc1noc(C)c1CN[C@@H](C)CN1CCc2ccccc2C1	67955225	YKBLLWFDODZXSQ-ZDUSSCGKSA-N	299.418	2.828	0	50	CFAA	
CC/C=C(\C)c1c(-c2ccccc2)ncn1C[C@H](O)CO	65371763	NVAHWJYRTQYHKR-COSNYCCFSA-N	286.375	2.717	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccc(C(=O)O)s2)s1	32509015	GEQSKFLGVVYADU-UHFFFAOYSA-N	281.358	2.877	0	50	CFAA	
CN(C)C(=O)CCc1ccc(NC(=O)c2ccco2)cc1	36565667	UGDBAALZDQNHRA-UHFFFAOYSA-N	286.331	2.553	0	50	CFAA	
CCc1ccc(OCCNCc2cccnc2)cc1	4054551	LRHAXLZWKSRNOU-UHFFFAOYSA-N	256.349	2.813	0	50	CFAA	
Cc1ccccc1[C@@]1(O)CCN(Cc2cscn2)C1	215962148	GXPDYXMQNFHTRF-OAHLLOKOSA-N	274.389	2.545	0	50	CFAA	
O=C(Nc1cnccn1)C1(c2cccc(Cl)c2)CC1	126753581	ONKOGTJNPGKZSR-UHFFFAOYSA-N	273.723	2.800	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)[C@H]2CC2(C)C)c1C	155431329	WLSGGUBLUWZWMC-LLVKDONJSA-N	260.337	2.938	0	50	CFAA	
Cc1nn(C)c(Cl)c1[C@@H]1CCCN1CCCCC(=O)O	374712374	SXBMZAHLJDSCON-NSHDSACASA-N	299.802	2.774	0	50	CFAA	
CN(C)C1(CNC(=O)CCC(F)(F)F)CCCCC1	79281077	VUMKTUMMKHKHFM-UHFFFAOYSA-N	280.334	2.710	0	50	CFAA	
c1ccc(CN2CCC[C@H](OCc3cccnc3)C2)nc1	72146189	YEAPWTMMUYDOGG-KRWDZBQOSA-N	283.375	2.658	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)C(=O)CCc1cccc(O)c1	215629582	UOFSBEUKIMSXLF-INIZCTEOSA-N	291.391	2.742	0	50	CFAA	
O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc2nccn2c1	172309696	SQAXLZZBUXZTMS-UHFFFAOYSA-N	295.346	2.967	0	50	CFAA	
Cc1oc([C@@H](NC(=O)OC(C)(C)C)C(C)C)nc1C(=O)O	137483459	XNMMAHIXPOOFOS-VIFPVBQESA-N	298.339	2.903	0	50	CFAA	
CC[C@@H](NC(=O)c1ccoc1C)c1nccs1	131288653	MMZHIHUBMSFSPP-SNVBAGLBSA-N	250.323	2.926	0	50	CFAA	
Cc1csc([C@H](C)NC(=O)c2ncc(F)cc2F)n1	192263100	BCOBAKKXQJVOAV-ZETCQYMHSA-N	283.303	2.616	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)C(=O)NCc1noc2ccccc12	1439196735	UEDATYZPQPAQPN-SECBINFHSA-N	299.330	2.853	0	50	CFAA	
Cc1cccc(OCC(=O)NCCCc2ccccn2)c1C	221205450	LPCOFUYROSJWJR-UHFFFAOYSA-N	298.386	2.826	0	50	CFAA	
CCOc1ccccc1NC(=O)NCCSCC	95523424	BNHCYJXRVFQLEF-UHFFFAOYSA-N	268.382	2.960	0	50	CFAA	
CCc1nc(C)sc1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1	92022586	UUXLNUQJYMTRFG-NWDGAFQWSA-N	296.436	2.803	0	50	CFAA	
C[C@@H](O)c1cccc(-c2ccccc2CN2CCOCC2)n1	96141902	HLFHKXNXHPEHQK-CQSZACIVSA-N	298.386	2.634	0	50	CFAA	
COc1cccc(OCCc2ccc(F)c(C(N)=O)c2)c1	91770353	OWOMKGRCFCBXHA-UHFFFAOYSA-N	289.306	2.555	0	50	CFAA	
CCCC[C@H](CO)NC(=O)NCc1cccc(C)c1C	426489451	ZDUBKFOHLFEBRA-OAHLLOKOSA-N	278.396	2.654	0	50	CFAA	
Cc1cc(N(C)C[C@H]2CCOC2)nc(-c2ccccc2O)n1	91604343	ZWLZJDISPBGDEK-CYBMUJFWSA-N	299.374	2.630	0	50	CFAA	
CCc1cnc(NC[C@H]2OCCc3ccccc32)nc1	95367777	DQXYDYBYPYGHSN-OAHLLOKOSA-N	269.348	2.765	0	50	CFAA	
O=C(O)[C@]1(CC2CC2)CCCN(c2ccncc2)C1	91858680	JNVBUGGVRXQNAX-HNNXBMFYSA-N	260.337	2.553	0	50	CFAA	
COCC1(NC(=O)Nc2ccccc2OC)CCCC1	97475445	GCILHSSBRSEWFR-UHFFFAOYSA-N	278.352	2.776	0	50	CFAA	
Cc1nc(CCN(C)Cc2noc(C(C)C)n2)cs1	244659757	HIEGZTHVIJVYEQ-UHFFFAOYSA-N	280.397	2.632	0	50	CFAA	
C[C@@H]1OCCN(C(=O)Nc2ccc3ncsc3c2)[C@H]1C	180186673	GWWLLRHQYFSTTC-UWVGGRQHSA-N	291.376	2.937	0	50	CFAA	
Cc1cccnc1NCCNC(=O)N1CCCCCCC1	534585935	VLTCUAXLGCRGMS-UHFFFAOYSA-N	290.411	2.778	0	50	CFAA	
Cn1cccc1CN1CC[C@@H](n2cnc3c2CCCC3)C1	299751357	QMPRKSJBJAVRTN-OAHLLOKOSA-N	284.407	2.547	0	50	CFAA	
Cn1cnc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1	270373497	NJJHLMKXGSLDKY-HNNXBMFYSA-N	287.338	2.927	0	50	CFAA	
O=C(C[C@H]1CCCOC1)NCc1cnc2ccccc2c1	299793981	IJQCHQWMCVIIDL-CYBMUJFWSA-N	284.359	2.668	0	50	CFAA	
O=C(c1cncnc1)N1CCCC2(CCCCC2)C1	299757373	IKKMCMOVUPBSHQ-UHFFFAOYSA-N	259.353	2.663	0	50	CFAA	
COC(=O)N1CCCC[C@H]1c1n[nH]c(-c2ccccc2)n1	824156850	WMOYGDCXLLRDMJ-LBPRGKRZSA-N	286.335	2.765	0	50	CFAA	
O=c1c2cnccc2ncn1C/C=C/c1ccccc1	584898999	WURBWZMUOPXXHE-QPJJXVBHSA-N	263.300	2.505	0	50	CFAA	
CC1(C)CCC(=O)[C@@H](CNC(=O)OC(C)(C)C)C1	1554713302	MHOQGTKFSLVCFJ-SNVBAGLBSA-N	255.358	2.907	0	50	CFAA	
Cc1nc(C(=O)N(C)C[C@H]2CC=CCC2)ccc1C(=O)O	402559076	RHPOGQLMPZATRG-LBPRGKRZSA-N	288.347	2.517	0	50	CFAA	
O=C(O)c1nc2ccc(Br)cc2s1	85225028	AQBJCIGZRNFZBK-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	in-vitro
C=CC(=O)N[C@H](CC)c1nccn1Cc1ccccc1	408525930	QHSAWUAPEGMQQB-CQSZACIVSA-N	269.348	2.685	0	50	CFAA	
Cc1ncc([C@H](C)N[C@@H]2CCO[C@@H](C3CC3)C2)c(C)n1	274308286	SRGCZSRAAKAYEZ-SGIREYDYSA-N	275.396	2.702	0	50	CFAA	
CCOC(=O)[C@@H](c1ccc(Cl)cc1)N(C(C)=O)C1CC1	192327863	ROTBGPICVNGXNH-CQSZACIVSA-N	295.766	2.955	0	50	CFAA	
Nc1nc(C(=O)OCc2ccc(F)cc2Cl)cs1	779114521	CODYBCANSLVKSH-UHFFFAOYSA-N	286.715	2.875	0	50	CFAA	
CC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1c(C)cccc1C)C2	1616103300	IXQRBQRGJBLWDG-SJORKVTESA-N	286.419	2.746	0	50	CFAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)Cc1cc(C)no1	1506407842	SFYBBPOVRDCTLG-LLVKDONJSA-N	276.340	2.640	0	50	CFAA	
c1ccc(N2CC[C@@H](N3CC(c4ccncc4)C3)C2)cc1	1506426853	TYFYLPGUDUHAMA-GOSISDBHSA-N	279.387	2.760	0	50	CFAA	
CCCNc1nc(Nc2ccc(C)cc2)nc(OC)n1	2849279	VUTZOFVBTKVJAL-UHFFFAOYSA-N	273.340	2.754	0	50	CFAA	
Nc1cc(Br)nc(Br)c1Cl	149867923	CFVYEDHWOBABMA-UHFFFAOYSA-N	286.354	2.842	0	50	CFAA	
CN(C)C(=S)Oc1ccc(Br)cc1F	16159488	ONIVRSHXEFYTEM-UHFFFAOYSA-N	278.146	2.814	0	50	CFAA	in-vitro
c1ccc2nc(N[C@H]3CCCN4CCC[C@@H]34)cnc2c1	1772819134	FOSFWGHLQPEEBB-GJZGRUSLSA-N	268.364	2.669	0	50	CFAA	
CCC(=O)c1ccc(OC[C@@H](O)CN2CCCCC2)cc1	5067738	CQUDAXVIPIKFOT-HNNXBMFYSA-N	291.391	2.505	0	50	CFAA	
Cc1cc(I)cnc1Br	12359344	WJPSANINUBHCFE-UHFFFAOYSA-N	297.921	2.757	0	50	CFAA	in-vitro
COC(=O)c1cc(Br)c2[nH]ccc2c1	14984795	IVZPRTUZPQFXKG-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	
c1nc(CN2CCO[C@@H](CC3CCCCC3)C2)c[nH]1	19792396	BLLCMMGSAIUQJW-HNNXBMFYSA-N	263.385	2.581	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2Cc2cn(C)c(C)n2)no1	1857689447	DNDWYGTVGOFNLK-HNNXBMFYSA-N	274.368	2.752	0	50	CFAA	
CCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	4754661	UZSBNALPOLLHKV-YFHOEESVSA-N	251.282	2.882	0	50	CFAA	
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)c1ccc(CN)cc1	237634814	WMFQKIQVFXYSFD-CYBMUJFWSA-N	296.370	2.881	0	50	CFAA	
Cc1c(Cl)cc(C(=O)N2CC[C@@H]3CNC[C@@H]32)cc1Cl	247859910	ZIIDOOIEEFMYEX-RNCFNFMXSA-N	299.201	2.736	0	50	CFAA	
CON(C[C@H]1CCCc2ccccc21)C(=O)c1cn(C)cn1	952993016	LXHDELSOMWHHEW-CQSZACIVSA-N	299.374	2.544	0	50	CFAA	
FC(F)(F)c1ccc(CN2CCN3CC[C@H]2C3)s1	1875286898	LZMGNZGYZRSMIE-VIFPVBQESA-N	276.327	2.657	0	50	CFAA	
O=C(c1cnn(C2CCCCC2)c1)N1CCc2ccncc21	1776002404	BPGIEGOJPBLCKY-UHFFFAOYSA-N	296.374	2.986	0	50	CFAA	
O=C(O)c1cnc(N2CCCC3(CCCCC3)C2)cn1	263513892	ODZFEWZUGDLBBN-UHFFFAOYSA-N	275.352	2.726	0	50	CFAA	
CC(C)(C)SCCN[C@@H](CO)c1ccsc1	309525708	BCQYCXROXVMQMK-NSHDSACASA-N	259.440	2.903	0	50	CFAA	
N[C@@H]1CC12CCC(Nc1ncc3c(n1)CCCCC3)CC2	2325770851	RDXNWIYBGIBTRQ-GNHJJJEISA-N	286.423	2.817	0	50	CFAA	
C[C@H]1CC[C@H]2CN=C(N[C@@H](C)c3ccccc3)N2C1	2325863536	MURAETKJBGIUMZ-YDHLFZDLSA-N	257.381	2.807	0	50	CFAA	
COc1ccc([C@]2(CC(=O)O)CCOC(C)(C)C2)cc1	201839	VCFYGZIBUZECAQ-INIZCTEOSA-N	278.348	2.997	0	50	CFAA	biogenic
COC[C@H](C)NCc1ccccc1Br	293017	LNIRWCQAYSWNPP-VIFPVBQESA-N	258.159	2.574	0	50	CFAA	
COc1ccc(C(=O)N(C(C)C)C(C)C)c(OC)c1	307964	KTDHZTSOMKXQOD-UHFFFAOYSA-N	265.353	2.963	0	50	CFAA	
COC(=O)c1ccccc1OC(=O)c1ccc(OC)cc1	364017	KPCLSOUDHCWROO-UHFFFAOYSA-N	286.283	2.701	0	50	CFAA	
CC(=O)S[C@H](Cc1nc2ccccc2s1)C(=O)O	460178	PIQRTIFJSGQGKG-SNVBAGLBSA-N	281.358	2.572	0	50	CFAA	
Cc1cccc(NC(=O)COc2ccccc2C=O)c1	608604	SFOBNRYTKZQJQC-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
CCC(=O)n1nc(-c2ccc(OC)cc2)nc1SC	618556	BFDSSNNFJJVHSJ-UHFFFAOYSA-N	277.349	2.726	0	50	CFAA	
CCOc1ccc(Nc2ncccc2C(=O)O)cc1	930768	XDQXIFDNJLJUPZ-UHFFFAOYSA-N	258.277	2.922	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)c2cccnc2)cc1OC	1055992	LJZKYDHYODZCBD-LLVKDONJSA-N	286.331	2.590	0	50	CFAA	
O=C1CC(=O)CC(c2cccc(Br)c2)C1	2518190	YZWQTKIZVUKNPW-UHFFFAOYSA-N	267.122	2.855	0	50	CFAA	
COc1cccc(OCCOCCN2CCCCC2)c1	4989774	FNCRXKABVHLATG-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1ccncc1	4993034	QHXILWCSNNCPHG-INIZCTEOSA-N	298.342	2.892	0	50	CFAA	
Cc1cccc(C)c1NC(=O)c1cnc2sccn2c1=O	6479185	NJVSTAJGVJWDMN-UHFFFAOYSA-N	299.355	2.625	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)Cc1ccccc1	6702892	XWWLMYQFGGPVGO-UHFFFAOYSA-N	282.343	2.570	0	50	CFAA	
C[C@H]1OCC[C@H]1NC(=O)CCCc1ccc(F)c(F)c1	135307201	BFFRVOLWUKVSGG-QMTHXVAHSA-N	283.318	2.581	0	50	CFAA	
O=C(c1n[nH]c2ccccc12)N1CCC[C@H]1c1ccccn1	55514728	XQYMLILCSRMWGY-HNNXBMFYSA-N	292.342	2.935	0	50	CFAA	
O=C(Cn1ccc2ccccc21)NC[C@@H]1C[C@H]2C=C[C@H]1C2	101625032	NNNRSBGXMOUBQE-BPUTZDHNSA-N	280.371	2.970	0	50	CFAA	
Cc1cnc(Cl)c(I)c1	21981924	RBZFLTOFXAWOOQ-UHFFFAOYSA-N	253.470	2.648	0	50	CFAA	
Cc1ccc(F)cc1-n1c(CCc2ccccc2)n[nH]c1=O	67785140	PVZDWFLTTBNOSR-UHFFFAOYSA-N	297.333	2.793	0	50	CFAA	
CSc1nc(C(=O)N[C@H](C)Cc2cccnc2)cs1	216261609	DCOUWTZHHOJFBG-SECBINFHSA-N	293.417	2.621	0	50	CFAA	
C/C=C(\C)CN(C)Cc1nc(-c2ccncc2)no1	65528941	OYZBZSCWLHTKJP-NYYWCZLTSA-N	258.325	2.530	0	50	CFAA	
C[C@H](NC(=O)NCC1CCC(C)(C)CC1)c1cnn(C)c1	120008414	YRMLAXAVXNWNCX-LBPRGKRZSA-N	292.427	2.997	0	50	CFAA	
Cc1c([C@@H](C)NC(=O)c2ccc3c(c2)CCC3)cnn1C	31542576	PPQOYJMSQYWLBU-LLVKDONJSA-N	283.375	2.708	0	50	CFAA	
Cc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2cnn(C)c2n1	67904357	UQWSFHMXYJFYJP-GXTWGEPZSA-N	279.347	2.640	0	50	CFAA	
CCCc1cc(CN(C)C2CSCCSC2)n[nH]1	65383752	ZNFVPFDDDRTIDM-UHFFFAOYSA-N	285.482	2.643	0	50	CFAA	
Cc1ccc([C@@H]2C[C@@H](C)N(C(=O)N=c3cccn[nH]3)C2)cc1	328587619	DHQRYSDCDDZRJD-UKRRQHHQSA-N	296.374	2.617	0	50	CFAA	
CC(C)NC(=O)c1ccccc1NC(=O)C1CCCC1	72115519	YHVDEGYETQEYDU-UHFFFAOYSA-N	274.364	2.954	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(C)[C@H](C)c1ccon1	215981881	DACJTFVDUWJRRP-SECBINFHSA-N	282.775	2.817	0	50	CFAA	
CCc1noc(C)c1NC(=O)c1cc(C(C)C)on1	156302739	CSWBDNCWXUTMJS-UHFFFAOYSA-N	263.297	2.909	0	50	CFAA	
COc1ccc(C(=O)O)cc1-c1cccc2c1CCNC2	72160935	RHKNTCFHQHSIQM-UHFFFAOYSA-N	283.327	2.706	0	50	CFAA	
Cc1cc(N2CCCN(Cc3cscn3)CC2)ccn1	215010991	PKGFTZQXQWEXPJ-UHFFFAOYSA-N	288.420	2.559	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H]3CCCN3C[C@@H]2C)ccc1Cl	130030999	ZENGWXLZRRVGOF-JSGCOSHPSA-N	292.810	2.957	0	50	CFAA	
O=C(Nc1cnccc1-c1ccccc1)[C@H]1CCOC1	335851789	DJNLKXPACIBOPK-ZDUSSCGKSA-N	268.316	2.724	0	50	CFAA	
CCC[C@H](N[C@@H](C)CCc1ccc2c(c1)OCO2)C(=O)O	86733754	OPSPEWKHKRHQBV-AAEUAGOBSA-N	293.363	2.579	0	50	CFAA	
CCCc1cc(C(=O)N(C)Cc2ccc(CC)cn2)no1	82129692	XPNRHQRTNFVLDR-UHFFFAOYSA-N	287.363	2.857	0	50	CFAA	
CCc1ccc(C(=O)NC[C@@H](C)c2nc(C)cs2)[nH]1	426419894	COPLHOFSGLBSIK-SECBINFHSA-N	277.393	2.876	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NC(=O)N1CCCCCCC1	426615161	NYNFTWRSMODNJQ-AWEZNQCLSA-N	278.400	2.637	0	50	CFAA	
Cc1noc([C@@H]2CCCN2c2ccc(C(F)(F)F)nn2)n1	286545117	VWTSOUQMACRKOC-QMMMGPOBSA-N	299.256	2.528	0	50	CFAA	
CCN(CC1CCOCC1)C(=O)c1cc(CC(C)C)no1	91452770	FZHUXMSYNBQYNF-UHFFFAOYSA-N	294.395	2.762	0	50	CFAA	
c1cnc(NCCC2CCN(C3CCCC3)CC2)nc1	91726094	ZEGHITKQBXKLMI-UHFFFAOYSA-N	274.412	2.933	0	50	CFAA	
CCC[C@H]1COCCN1C(=O)Nc1ccc(F)c(OC)c1	97805507	IVHRIAXTHUYUQG-LBPRGKRZSA-N	296.342	2.867	0	50	CFAA	
c1ccc(CCn2ncnc2CCc2ccncc2)cc1	91326283	KIWJFBKMBHDXJR-UHFFFAOYSA-N	278.359	2.701	0	50	CFAA	
CCCCn1nc(CC)nc1-c1ccc(CO)cc1	96164772	ACFFZZBMLJZAKE-UHFFFAOYSA-N	259.353	2.800	0	50	CFAA	
c1ccc(-n2cnc(CN[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1	293553209	ZFUJMMMEFZDSAR-KCQAQPDRSA-N	268.364	2.546	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccco1)N1CCO[C@H](c2ccccc2)C1	247949299	SDPKVXLASCPVHU-INMHGKMJSA-N	297.354	2.983	0	50	CFAA	
CCSc1ccccc1NC(=O)c1ccnnc1	823426738	SWAVGKXCNSZYOI-UHFFFAOYSA-N	259.334	2.841	0	50	CFAA	
CSc1ccc2cc(CO)c(=O)n(CC(C)C)c2c1	824939770	MCOOXYPGNVVIIF-UHFFFAOYSA-N	277.389	2.872	0	50	CFAA	
CN1Cc2ccc(CN(C)C(=O)c3ccsc3)cc2C1	584892333	HQGPTYWQVYGHGN-UHFFFAOYSA-N	286.400	2.966	0	50	CFAA	
CCCn1cc(CN(C)Cc2cc(C)on2)c(C)n1	823031286	HJNASJQAPLGTOG-UHFFFAOYSA-N	262.357	2.530	0	50	CFAA	
CC(C)(CN[C@@H]1CCN(c2ccccc2)C1)N1CCCC1	584897470	SQKJAEDBVFWFDY-MRXNPFEDSA-N	287.451	2.729	0	50	CFAA	
CCCc1cc(CNC(=O)c2cc(Cl)cn2C)on1	584891651	BZDQMSPRECIVPR-UHFFFAOYSA-N	281.743	2.549	0	50	CFAA	
Cc1ccccc1C1(NC(=O)N(C)CC2(C)COC2)CC1	670453405	ULHCGSDPZRVSAX-UHFFFAOYSA-N	288.391	2.662	0	50	CFAA	
O=C(O)C[C@@H](C(=O)O)c1c(Cl)cccc1Cl	71617608	PHMXFQRRTUUZJD-RXMQYKEDSA-N	263.076	2.636	0	50	CFAA	in-vitro
CCCN1C[C@@H]2CC[C@H]1CN(c1cnc3ccccc3n1)C2	1565530181	YWRAULDSKRQJKH-GJZGRUSLSA-N	296.418	2.940	0	50	CFAA	
Nc1cccc(CN(Cc2ccccc2)C[C@H]2CCCO2)n1	170616831	GNUWVTWPEOSLSL-QGZVFWFLSA-N	297.402	2.845	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)N2CCC[C@@H](C(=O)O)C2)c1	190483490	YVEBAXZKFZOKIG-OAHLLOKOSA-N	289.375	2.559	0	50	CFAA	
C[C@@H]1[C@H](C(F)(F)F)CCN1c1ncccc1C(=O)O	647454659	XRBGRQBEAUKXPP-VXNVDRBHSA-N	274.242	2.557	0	50	CFAA	
CC[C@H]1CCCC[C@@H]1CNC(=O)NCC1CCNCC1	581933626	PNFVZCPKCLXSPZ-LSDHHAIUSA-N	281.444	2.502	0	50	CFAA	
C=CC(=O)N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1	888102313	WKJHUMFQDMKHPU-GFCCVEGCSA-N	285.265	2.791	0	50	CFAA	
Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1	1617344781	SITFGKRYRGEAGP-UHFFFAOYSA-N	263.728	2.563	0	50	CFAA	
COc1ccc(NC(C)(C)C(=O)N2CC[C@@H]2C)cc1	1506419180	ZVDFCSLFSDUKDA-NSHDSACASA-N	262.353	2.507	0	50	CFAA	
CCC(CC)(CN)C(=O)N[C@H](C)Cc1cccs1	137752128	BFHUIIQLKWLPLL-LLVKDONJSA-N	268.426	2.560	0	50	CFAA	
c1nnc(SCc2noc(C3CCCCC3)n2)[nH]1	159162370	PIKFCGKVRDDQFR-UHFFFAOYSA-N	265.342	2.528	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)CCCOc1ccccc1)C2	1772816131	KHFCBLWYIZYRTR-BBRMVZONSA-N	259.349	2.714	0	50	CFAA	
CCCCNC(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1	12443558	GETYAESCLBKKLO-HNNXBMFYSA-N	294.439	2.722	0	50	CFAA	
Cc1cnc(NC(=O)c2c(F)cccc2F)s1	12785378	PZXHUOAWUHCWJJ-UHFFFAOYSA-N	254.261	2.982	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccs2)C1	12954697	CSPYESYABXQNBZ-UWVGGRQHSA-N	297.376	2.783	0	50	CFAA	
CCc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1	19787717	KWLJUQMYUXZWAF-UHFFFAOYSA-N	298.386	2.800	0	50	CFAA	
O=C(O)Cn1c(Cc2ccccc2)nc2ccccc21	169299405	YGQSPVGSEYRMNB-UHFFFAOYSA-N	266.300	2.712	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)C1CCCCC1	204707924	DSXLHXNYUSLMLW-CMPLNLGQSA-N	256.390	2.807	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)NC2CCCCCC2)c1	2847031	ABGQXDJIVXRAAA-UHFFFAOYSA-N	274.364	2.773	0	50	CFAA	
CN(c1ccccc1)c1ccccc1C(=O)N1CC[C@@H](N)C1	237064483	BBFPAEVECOBUAK-CQSZACIVSA-N	295.386	2.628	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2cnn3cccnc23)cc1F	446593225	NQQWXOWABGLAMT-LLVKDONJSA-N	298.321	2.668	0	50	CFAA	
CCOc1ccccc1C(=O)N[C@]1(C)CCO[C@@H]1C1CC1	363725554	QBIBVOOKLMWOGJ-NVXWUHKLSA-N	289.375	2.773	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CC[C@@](C)(O)C1	267294337	ANUXUHGIHNOOBT-SCLBCKFNSA-N	298.386	2.624	0	50	CFAA	
CC[C@H](NC(=O)Cc1cccc(C(C)C)c1)c1nc[nH]n1	1875265821	OJEFCYQCSKMTSJ-AWEZNQCLSA-N	286.379	2.738	0	50	CFAA	
Cc1nc([C@@H](C)Nc2ncnc3c(C)csc23)n[nH]1	343918825	JIYZDGRTSVXHTM-SSDOTTSWSA-N	274.353	2.599	0	50	CFAA	
Cc1ccc(F)c([C@H]2NCCc3[nH]cnc32)c1Cl	67772409	NBRCJDBUUUPDKI-CYBMUJFWSA-N	265.719	2.746	0	50	CFAA	
COC(=O)CCCCN1C[C@@H](C)O[C@H](c2ccsc2)C1	328597180	FHBUVBMGEZCIKM-OCCSQVGLSA-N	297.420	2.853	0	50	CFAA	
CN(C(=O)[C@H]1CC[C@H](C(=O)O)CC1)[C@H]1CCC(C)(C)C1	630301503	MJZSYGDNHVTWHM-AVGNSLFASA-N	281.396	2.915	0	50	CFAA	
O=C(NC1CCCCC1)N1CCN(c2ccccc2)CC1	413836	AJHXEEHTUCOXPY-UHFFFAOYSA-N	287.407	2.851	0	50	CFAA	
Cc1nn(C)c2nc(N3C[C@@H](C)O[C@H](C)C3)cc(Cl)c12	891392775	JKXPZXYXMWPKCK-RKDXNWHRSA-N	294.786	2.544	0	50	CFAA	
CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(N)=O)C1	191631	LBXIAHFWOUNFCV-SSDOTTSWSA-N	252.383	2.580	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2	226654	RXHQNIKZXFJYIO-UHFFFAOYSA-N	299.326	2.784	0	50	CFAA	
Nc1c(Br)cccc1Br	388497	XIRRDAWDNHRRLB-UHFFFAOYSA-N	250.921	2.794	0	50	CFAA	
Cc1nn2c(-c3ccco3)nnc2c2ccccc12	1051175	XSLFSXKVSJKWDI-UHFFFAOYSA-N	250.261	2.846	0	50	CFAA	
CC(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1	1067833	NIVGPVDBSIELRA-UHFFFAOYSA-N	278.377	2.748	0	50	CFAA	
Sc1nnc(-c2cnccn2)n1-c1ccccc1Cl	1266891	KIBTXAFJLFRSFN-UHFFFAOYSA-N	289.751	2.666	0	50	CFAA	
N[C@H]1CC[C@@H](c2ncnn2-c2ccc3ccccc3n2)CC1	2356162596	GMJDSHGZKCPPLY-OKILXGFUSA-N	293.374	2.800	0	50	CFAA	
C[C@H](C(=O)O)n1c(C(F)(F)F)nc2ccccc21	4002934	VUNRUXVPLDGGOY-ZCFIWIBFSA-N	258.199	2.701	0	50	CFAA	
CCc1nnc(NC(=O)c2cc3ccccc3n2C)s1	8816264	GQFWMFVYYBYRKN-UHFFFAOYSA-N	286.360	2.845	0	50	CFAA	
CC1=CC[C@@]2(CO)CO[C@H](c3ccccc3O)[C@H]1C2	100150620	XQPYFQDHBGUIBQ-NUEKZKHPSA-N	260.333	2.799	0	50	CFAA	biogenic
CC(C)[C@@H](C(=O)OCC1(N(C)C)CCC1)N1CCCCC1	225857093	LOLZQKMCQYBGNA-HNNXBMFYSA-N	296.455	2.524	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)C[C@H]1C=CCC1	249691126	LBYAHKCQUBZAAZ-ARFHVFGLSA-N	276.424	2.818	0	50	CFAA	
O=C(NCc1cccc2[nH]ccc12)[C@@H](O)c1ccc(F)cc1	20782286	YEZKXVKHPMBMJE-INIZCTEOSA-N	298.317	2.657	0	50	CFAA	
CN(C)CCNCCCOc1cccc(C(F)(F)F)c1	20418781	MUHFCLXBZOBTJC-UHFFFAOYSA-N	290.329	2.626	0	50	CFAA	
Cc1cc(N(C)CC2(C)COC2)nc(-c2ccccc2)n1	65436048	CJUKHICCOZVLNK-UHFFFAOYSA-N	283.375	2.925	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NCCO[C@H]1CCCCO1	348471936	VWYFIAJFFFNVQW-MCIONIFRSA-N	273.442	2.793	0	50	CFAA	
CCOCCN1CCN(c2cc(Cl)ccc2C)CC1	20538882	BSFPHKDANZUHNL-UHFFFAOYSA-N	282.815	2.807	0	50	CFAA	
Cc1cc2c[nH]nc2cc1NC(=O)c1cncc(F)c1	345558487	CRRVNNIBHIUJEV-UHFFFAOYSA-N	270.267	2.658	0	50	CFAA	
CCC(CC)C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1	67801186	OPJCHPYRQZORKN-GFCCVEGCSA-N	284.400	2.548	0	50	CFAA	
O=C(CCCC1CC1)NCc1nc2cccc(F)c2[nH]1	1362819590	QKCDBVACNPLBIY-UHFFFAOYSA-N	275.327	2.899	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1c(C)[nH]c(C(C)=O)c1C	65393689	NKRQTCDEOGRUAY-LBPRGKRZSA-N	260.337	2.625	0	50	CFAA	
CCOCc1cccc(NC(=O)[C@@H]2CCN(C)[C@@H]2C)c1	252484064	FNJWJLRCEIWMIQ-IUODEOHRSA-N	276.380	2.502	0	50	CFAA	
COc1cc(C(=O)OCC2(N(C)C)CC2)ccc1Cl	253426354	ZLAQSZAGAVYFES-UHFFFAOYSA-N	283.755	2.600	0	50	CFAA	
O=C(NCc1cn[nH]c1)Nc1ccc(F)c(Cl)c1	253429652	HTWDOVCTSLZPPA-UHFFFAOYSA-N	268.679	2.524	0	50	CFAA	
CC[C@@H](CSC)N(C)C(=O)Nc1ccc(F)cn1	123151876	PUHHPFAMBDDBEV-JTQLQIEISA-N	271.361	2.826	0	50	CFAA	
CCc1cccc(OC2CN(Cc3cnn(CC)c3)C2)c1	72418188	YBKIYFWHJQDMBR-UHFFFAOYSA-N	285.391	2.729	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]([C@H](C)N)C2)nc2ccccc12	156201167	QDJLOBMFQUIMSM-UONOGXRCSA-N	297.402	2.743	0	50	CFAA	
Cc1nnc(CC(=O)N2Cc3cccc(C)c3CC2(C)C)o1	333858550	RECXRMZALMWMIF-UHFFFAOYSA-N	299.374	2.592	0	50	CFAA	
O=C(O)c1ccc(Br)c(OCC(F)F)c1	139477774	ANSIANFWIHTIRM-UHFFFAOYSA-N	281.052	2.791	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1cccnc1)N1CCCC[C@H]1c1cn[nH]c1	239672622	BUGSKMHPOHIPOF-XHSDSOJGSA-N	296.374	2.662	0	50	CFAA	
CCOC(=O)c1ccnc(Oc2ccc(C=O)cc2)c1	83251964	MTRPKKPMDAWAOA-UHFFFAOYSA-N	271.272	2.863	0	50	CFAA	
Cc1ncsc1CCN(C)C(=O)c1ccn(C(C)C)n1	426544855	AVWLYIYVKHCEKI-UHFFFAOYSA-N	292.408	2.544	0	50	CFAA	
CCCn1cc(C(=O)NCCCC[C@@H]2CCCO2)c(C)n1	91602618	XGDRHWAWUURYCO-CQSZACIVSA-N	293.411	2.681	0	50	CFAA	
Cc1cnc(CNC(=O)c2ccc3sccc3c2)cn1	91321117	ACFWCLVVXCSKPV-UHFFFAOYSA-N	283.356	2.930	0	50	CFAA	
CCOCC1(CNC(=O)c2cnc(C)c(C)c2)CCC1	97743472	LBYANDPJCVDTJY-UHFFFAOYSA-N	276.380	2.635	0	50	CFAA	
Cc1ccnc(N[C@H](CCN(C)C)c2ccccc2)n1	95356179	ACDGKRBMCILGLZ-OAHLLOKOSA-N	270.380	2.890	0	50	CFAA	
CCNc1ncc(C(=O)N[C@@H](C)c2ccc(F)cc2)cn1	91847832	GKGZLZOFMLDGHW-JTQLQIEISA-N	288.326	2.539	0	50	CFAA	
Cc1cccc2c1CCC[C@@H]2NC(=O)c1cnccn1	620677592	IZOJTMUHDBBJEQ-AWEZNQCLSA-N	267.332	2.592	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NCc1nnc3n1CCCC3)[C@H](C)C2	183858788	UNFPNOWCARNBEW-FZKQIMNGSA-N	296.418	2.946	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C[C@H]1CC[C@@H](N)CC1	253378332	BZWQUENPWHRRFE-IMJJTQAJSA-N	261.413	2.982	0	50	CFAA	
Cc1cc(C)c(CNC(=O)N2CC=C[C@@H]2C(C)C)cn1	584898379	PFZHKKJOXOPGGW-OAHLLOKOSA-N	273.380	2.804	0	50	CFAA	
O[C@@H]1CCCN(CCc2c[nH]c3ccccc23)CC1	670449183	WTEXVLBGGIXVES-CQSZACIVSA-N	258.365	2.557	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@@H]2CC[C@H](N)C2)c2ccccc21	241816032	SEYNXLNEMBNXNQ-UPJWGTAASA-N	258.365	2.654	0	50	CFAA	
CCc1nc(C)c(CNCc2ccccc2-n2ccnc2)[nH]1	952972762	WADSHTHGEQSGKG-UHFFFAOYSA-N	295.390	2.756	0	50	CFAA	
O=C(O)Cc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1	85477219	VNTTWTGOAWBVFW-UHFFFAOYSA-N	274.247	2.818	0	50	CFAA	in-vitro
CCOc1ccc(CN(C)c2nnc(CC)n2CC)cc1	549364149	TWNQJEBNCNEEDA-UHFFFAOYSA-N	288.395	2.896	0	50	CFAA	
CCCc1nc(Cn2cc(N3[C@@H](C)CC[C@@H]3C)cn2)no1	585123084	ULSFUBHZTYXSSK-RYUDHWBXSA-N	289.383	2.644	0	50	CFAA	
CC(C)[C@@H]1CN([C@H](C)c2ccc(F)nc2)CCO1	585133530	KYQHLZUHCDUAQJ-YPMHNXCESA-N	252.333	2.639	0	50	CFAA	
C[C@@H](NC[C@@H]1C[C@@H]2COC[C@@H]2O1)c1ccc(Cl)c(F)c1	724614189	RKCUSTANCRPEBY-NYMYIZQJSA-N	299.773	2.934	0	50	CFAA	
Cc1nc(-c2cc(C(=O)NCC(C)(F)F)n(C)c2)cs1	1615539830	IDANJGVJHZGOMY-UHFFFAOYSA-N	299.346	2.842	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	47612	YBNHVDPZDKRTRK-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
CSCCN1CCN(Cc2cc(C)cc(F)c2)CC1	1506407068	UBBBLMZVFSVXDL-UHFFFAOYSA-N	282.428	2.615	0	50	CFAA	
O=C(C1CCCC1)N1CCN(C2CCCCC2)CC1	12343504	DNPQFUMTIHHYGS-UHFFFAOYSA-N	264.413	2.654	0	50	CFAA	
CCSc1cc(OC)c(C[C@@H](C)N)cc1OC	13641727	MCYCODJKXUJSAT-SECBINFHSA-N	255.383	2.706	0	50	CFAA	in-vivo
Cc1ccccc1[C@H](CC(=O)N(C)CCO)c1ccccc1	14976369	BBYUNVQFFCETCC-GOSISDBHSA-N	297.398	2.968	0	50	CFAA	
CC(=O)c1cccc(OCCCN2C[C@H](C)O[C@H](C)C2)c1	16488358	BOTQWJXDDAYMGN-OKILXGFUSA-N	291.391	2.767	0	50	CFAA	
CCCOc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1	16580703	FCYJZKPELONFNT-WFASDCNBSA-N	277.364	2.773	0	50	CFAA	
CCCN1CCC(NC(=O)CSc2ccccc2)CC1	16603682	HYSCPCBQPDEPLR-UHFFFAOYSA-N	292.448	2.769	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1	16624711	JCAVOHGGITVNKS-UHFFFAOYSA-N	277.226	2.946	0	50	CFAA	
CC(=O)O[C@@H]1[C@H](C)CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12	163794228	GJSSYQDXZLZOLR-QSZCKVCBSA-N	298.386	2.689	0	50	CFAA	endogenous,in-man
CC(C)NC(=O)Cn1ccnc1-c1ccc2ncccc2c1	1857704973	NARDURYTSIHDTA-UHFFFAOYSA-N	294.358	2.623	0	50	CFAA	
O=C(/C=C/c1ccccc1)N1CCC[C@@]12CCC[C@H]2O	1857707352	PDMMAHQLUSMRFE-FKLRVFMWSA-N	271.360	2.606	0	50	CFAA	
CN(C)c1cccc2[nH]nc(NC(=O)C[C@H]3C=CCC3)c12	1875244078	LKJQEVIRAWXIBM-NSHDSACASA-N	284.363	2.924	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	398717	XUYRYBKSIKYJMV-UONOGXRCSA-N	290.363	2.582	0	50	CFAA	
C[C@]12CN(C(=O)c3ccc4nccn4c3)C[C@H]1[C@@H]1CC[C@H]2C1	408520507	IRTPFXRAAZHCTR-OYUZRVEBSA-N	295.386	2.843	0	50	CFAA	
CCN(CC)CCOCC(=O)Nc1c(C)cccc1Cl	1725970	DXJYVJFRXZPDKU-UHFFFAOYSA-N	298.814	2.945	0	50	CFAA	in-vitro
O=C(O)CCCN1CCC(Nc2ccccc2F)CC1	126447999	YWTLXPPJEIGWIL-UHFFFAOYSA-N	280.343	2.567	0	50	CFAA	
O=C(O)c1cccc(Cl)c1CN1CCCCC[C@H]1CO	903935300	WMTTUQBEJCVYRL-NSHDSACASA-N	297.782	2.775	0	50	CFAA	
C[C@](O)(CN[C@@H]1CCCC[C@@H]1CCCO)c1ccsc1	863984256	PMCMFKSPSZRXEJ-BMFZPTHFSA-N	297.464	2.877	0	50	CFAA	
CCOC(=O)CC(=O)CSc1ccc2ccccc2n1	383532410	BHDLUAMANPITII-UHFFFAOYSA-N	289.356	2.849	0	50	CFAA	
CCC(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3	2957060	OKWLFVFFRHNAGT-UHFFFAOYSA-N	272.300	2.906	0	50	CFAA	biogenic
Cc1ncn(-c2ccc(NC(=O)C[C@H](O)C3CC3)cc2)c1C	2325773547	UTHFFTKZZHJWES-INIZCTEOSA-N	299.374	2.589	0	50	CFAA	
O=c1c2c(c(O)nn1C1CCC(F)(F)CC1)CCCC2	899365846	DGGPRGWFNUOTIA-UHFFFAOYSA-N	284.306	2.578	0	50	CFAA	
COc1cccc([C@@H]2NCCc3cc(OC)c(OC)cc32)c1	89360	YXWSSJFORTVBKI-SFHVURJKSA-N	299.370	2.948	0	50	CFAA	
O=c1ccccn1Cc1ccccc1Br	391468	XHINXPKMOXZKDU-UHFFFAOYSA-N	264.122	2.659	0	50	CFAA	
S=C(Cc1ccc2c(c1)CCCC2)N1CCOCC1	612948	RRHRCKOVXFVNDU-UHFFFAOYSA-N	275.417	2.768	0	50	CFAA	
c1ccc(Cc2ccc(OCCn3cncn3)cc2)cc1	618190	CTKVEWOFWOVOAW-UHFFFAOYSA-N	279.343	2.948	0	50	CFAA	
COC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C	1441472	BWKPWQXMESIWDK-UHFFFAOYSA-N	290.344	2.678	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1	2746694	HRVIVIGZQNAJNW-UHFFFAOYSA-N	279.336	2.613	0	50	CFAA	
O=C(NCCOc1ccc(F)cc1)c1ccccc1F	4868472	KARHQKBEVBPHSA-UHFFFAOYSA-N	277.270	2.774	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CC[C@H]1C2	101836427	LMZHJGJBWNADBA-JBLDHEPKSA-N	259.305	2.790	0	50	CFAA	
COCCc1nsc(Oc2cc(F)ccc2C)n1	225545966	USBAONFCDKSDIA-UHFFFAOYSA-N	268.313	2.967	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H](c2nc(C)no2)C(C)C)c1	112028868	HSPXOUKBVLMERM-CYBMUJFWSA-N	273.336	2.814	0	50	CFAA	
CCCCCCN1CCC(Cn2cc([C@H](C)O)nn2)CC1	63870823	FSZFDBCEFRQSNT-AWEZNQCLSA-N	294.443	2.624	0	50	CFAA	
CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)OC(C)(C)C	116865360	XAQGVQBGKDMCCK-RWMBFGLXSA-N	283.368	2.728	0	50	CFAA	
c1cc(-c2ccc(OCCN3CCCC3)cc2)n[nH]1	20854889	CMJUSWBWAKNHIK-UHFFFAOYSA-N	257.337	2.551	0	50	CFAA	
Cc1ccccc1C[C@]1(CO)CCCN(c2ncccn2)C1	67894792	RMOHVDFRLFVHGI-GOSISDBHSA-N	297.402	2.607	0	50	CFAA	
O=C(Nc1ccc(F)cn1)N1CCC[C@@H]1c1ccncc1	122543265	ZQKGVCMECYUCDW-CYBMUJFWSA-N	286.310	2.985	0	50	CFAA	
C[C@@H](NC1CCSCC1)c1ccc(-n2cncn2)cc1	65429140	FKQANQAVTGUGGO-GFCCVEGCSA-N	288.420	2.814	0	50	CFAA	
CC(C)c1nc(-c2ncn[nH]2)n(-c2ccc(Cl)cc2)n1	67818132	HQPZFQSUIFYIJO-UHFFFAOYSA-N	288.742	2.829	0	50	CFAA	
COc1cccc(OC)c1-c1noc(-c2ccncc2)n1	32561809	CAFYNFQVXKOKKG-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
Cc1noc([C@H](C)N(C)Cc2cc(CN(C)C)cs2)n1	215539834	HZUVYTULSAQRSE-JTQLQIEISA-N	294.424	2.694	0	50	CFAA	
CCN(C(=O)[C@H]1CCN(C)[C@@H](C)C1)C1CCCC1	357089638	SRNUZAFYWRUTCL-STQMWFEESA-N	252.402	2.508	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@H](C)SC)s1	79003343	FWSTUANXHUSMMB-QMMMGPOBSA-N	273.427	2.961	0	50	CFAA	
Cc1ccc([C@@H](CNC(=O)C2CC=CC2)N(C)C)cc1	76964270	JAWXYBMXMIOXLN-MRXNPFEDSA-N	272.392	2.680	0	50	CFAA	
Cc1ccc(CC(=O)NCCCc2ccco2)cc1	72119126	LNTDPECJMDAMJK-UHFFFAOYSA-N	257.333	2.880	0	50	CFAA	
CCCn1ccnc1CN1CCC(c2ccnc(C)n2)CC1	215611235	IYKQHSJNXYXRKY-UHFFFAOYSA-N	299.422	2.771	0	50	CFAA	
N[C@H]1CCN(Cc2ccc(OC3CCCC3)cc2)C1	215345039	YXWNOLZXEWSTJO-AWEZNQCLSA-N	260.381	2.541	0	50	CFAA	
COc1cccc(F)c1OCc1nc(CC2CC2)no1	72152013	ZXOZXTMCRHPTFR-UHFFFAOYSA-N	278.283	2.749	0	50	CFAA	
COc1cccc(CS(=O)(=O)CC(C)(C)C)c1	281830027	KMYMPNZYYABCJK-UHFFFAOYSA-N	256.367	2.656	0	50	CFAA	
CCOc1cccc(C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)c1	174106835	WQNBJVSHXOFGPE-OKILXGFUSA-N	259.349	2.813	0	50	CFAA	
Cc1cc(N2CC[C@]3(CNc4ccccc43)C2)nc(C)n1	606443586	IQLDMIQYGZDUPE-KRWDZBQOSA-N	280.375	2.667	0	50	CFAA	
Cc1ccc(F)c(S(=O)(=O)Nc2c(C)cccc2O)c1	176578511	IVHQZRRZJSABDN-UHFFFAOYSA-N	295.335	2.949	0	50	CFAA	
CC(C)(C)C[C@@H](Nc1ncncn1)c1cccnc1	220282609	MLWZVTPWJLFDEK-GFCCVEGCSA-N	257.341	2.856	0	50	CFAA	
Cc1cc(C(=O)Nc2cccc(CN3CCCC3)c2)no1	47452254	FVZLUYMFZPBIMC-UHFFFAOYSA-N	285.347	2.831	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1	90636336	JWYITCUSPYOBSX-SECBINFHSA-N	265.309	2.971	0	50	CFAA	
CN(CCc1cnn(C)c1)C[C@@H]1CCOc2ccccc2C1	95499169	CNWUYJRDXZWHMT-OAHLLOKOSA-N	299.418	2.536	0	50	CFAA	
Cc1n[nH]c(C2CC2)c1-c1cccc(C(=O)N(C)C)c1	96150412	UQJLQWFDCTZJCG-UHFFFAOYSA-N	269.348	2.964	0	50	CFAA	
COC(=O)c1ccc2c(c1)CC[C@H](C(F)(F)F)N2	230529538	OOKKEOHFLGJDDE-SNVBAGLBSA-N	259.227	2.762	0	50	CFAA	
CCc1nc(CN2C(=O)COc3ccc(F)cc32)cs1	95368194	RHNCECGKRACHEC-UHFFFAOYSA-N	292.335	2.770	0	50	CFAA	
CNC(=O)c1cc([C@H]2CC[C@H](CN)CC2)nc2ccccc12	245204735	GPMCHRMNRKHAMF-JOCQHMNTSA-N	297.402	2.827	0	50	CFAA	
CCN1CC[C@H](NC(=O)N2CCC[C@H]2C2CCC2)C[C@H]1C	253618398	YKLWOBFFFWQBEX-KBMXLJTQSA-N	293.455	2.833	0	50	CFAA	
Nc1cccc(C(=O)Nc2nccn2Cc2ccccc2)c1	357755485	OXAGYFURPXOKFM-UHFFFAOYSA-N	292.342	2.766	0	50	CFAA	
O=C(O)CC[C@@H]1CCCN(Cc2ccc3cc[nH]c3n2)C1	534583307	XXRDIFHCKXJBIL-LBPRGKRZSA-N	287.363	2.640	0	50	CFAA	
CCC[C@H](NC(=O)c1ncoc1C(C)C)c1nccn1C	534633493	QRDXNSIGVBGTRP-NSHDSACASA-N	290.367	2.803	0	50	CFAA	
NC(=O)c1cc(Cl)c(OC(F)F)cc1Cl	263622925	CDRVWHLAXJUBEN-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)CC1	299739049	JVIXCXOHFIKRBR-HUUCEWRRSA-N	286.419	2.612	0	50	CFAA	
NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1	299755909	AIZCQHTWPICSDA-KRWDZBQOSA-N	286.350	2.720	0	50	CFAA	
C[C@H](Cn1cccn1)C(=O)NCCc1ccccc1Cl	827628048	MONZMEVOQDTYTQ-GFCCVEGCSA-N	291.782	2.532	0	50	CFAA	
CC[C@@H](NC(=O)c1nc(C)c[nH]1)c1ccc(F)cc1	584896309	BMRISCBWZBATHF-GFCCVEGCSA-N	261.300	2.738	0	50	CFAA	
CC[C@@H](NC(=O)c1n[nH]c(C)c1Cl)c1ccc(C)cn1	584886695	BVXMMNNEADDSDA-SNVBAGLBSA-N	292.770	2.956	0	50	CFAA	
CCn1nccc1CN1CCC[C@]1(C)C(=O)OC(C)(C)C	585136176	UTMOBPKRTHLEJL-MRXNPFEDSA-N	293.411	2.599	0	50	CFAA	
CCCO[C@@H](C)CNC(=O)N(CC)Cc1ccc(C)o1	584885917	GFRFTPJQZPKYDU-ZDUSSCGKSA-N	282.384	2.935	0	50	CFAA	
CC(C)(COCc1ccccc1)NCc1ncccn1	239367151	AHTGTTZYHGXGJV-UHFFFAOYSA-N	271.364	2.562	0	50	CFAA	
CCCc1nc(NCc2cc(CC(C)C)no2)no1	952869612	WRANZHAIUCSHHG-UHFFFAOYSA-N	264.329	2.821	0	50	CFAA	
C[C@@H](NCc1cnc(Cl)c(F)c1)[C@@H]1CCCOC1	408522740	CTGXQISZQCMIKV-MWLCHTKSSA-N	272.751	2.779	0	50	CFAA	
COc1ccc2c(c1)nc(CN[C@H](C)c1ccccn1)n2C	186546526	LXRAKKOMKJTHKY-GFCCVEGCSA-N	296.374	2.828	0	50	CFAA	
Cc1cccc(N(CC(C)(C)C)C(=O)[C@H]2CCCO2)n1	585124797	SGBOGXZLAHJBMQ-CYBMUJFWSA-N	276.380	2.948	0	50	CFAA	
Cc1cccc(OC2CN(c3nc(C)cnc3C)C2)c1	1529103910	HYXAUGBFKULPAM-UHFFFAOYSA-N	269.348	2.669	0	50	CFAA	
CC(C)CN1CC[C@H](CN(C)CCCn2cccc2)C1	1529151571	JVUMYWRFYVOJRX-QGZVFWFLSA-N	277.456	2.788	0	50	CFAA	
CNC1CN(C(c2ccccc2)c2ccccc2)C1	19367449	FQFKVNTZBGKHLL-UHFFFAOYSA-N	252.361	2.680	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@H]2C1	1800415989	AWFMFJNXXCTWJW-GNXNZQSNSA-N	269.747	2.682	0	50	CFAA	
O=c1oc(-c2ccncc2)nc2c(Cl)cccc12	12421349	REGICVYGJSIRBM-UHFFFAOYSA-N	258.664	2.903	0	50	CFAA	
C[C@H]1CN(CCOc2ccc3c(c2)CCC3)C[C@@H](C)O1	16489352	GMACMQQFZYBZSG-OKILXGFUSA-N	275.392	2.663	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)on1	225501445	NJAQVSJMWXPKJU-NHYWBVRUSA-N	294.301	2.569	0	50	CFAA	
CCn1nccc1C(=O)N1CC(CC)(c2ccccc2)C1	655380157	AHBBUUZZGAUGSP-UHFFFAOYSA-N	283.375	2.707	0	50	CFAA	
C[C@@H](N)CC(=O)N1CCC[C@@]2(CCCc3ccccc32)C1	261867803	QIAISWIVAQWDLD-KDOFPFPSSA-N	286.419	2.620	0	50	CFAA	
Cc1ccc(C2CCN(C(=O)c3ccc(=N)[nH]c3)CC2)cc1	1875277744	BZFFDVVOFQMAOP-UHFFFAOYSA-N	295.386	2.822	0	50	CFAA	
CN(C[C@H]1CCCN1c1cc(F)ncn1)c1ccccc1	1875267470	ZANZEPSVCHQGKI-CQSZACIVSA-N	286.354	2.721	0	50	CFAA	
O=C(Nc1cnsc1)[C@@H]1[C@H]2CCCC(F)(F)[C@H]21	1875312954	UYTBBXSICIGSKE-IWSPIJDZSA-N	258.293	2.763	0	50	CFAA	
C[C@@H](CC(=O)N1CC(c2cc[nH]n2)C1)c1ccc(F)cc1	1775992678	UCKFBBFACVKLEQ-NSHDSACASA-N	287.338	2.668	0	50	CFAA	
C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1	22238438	UHHIMNVXSUZVEA-NSHDSACASA-N	298.839	2.595	0	50	CFAA	
CC(C)C[C@@H](N)c1noc(-c2cccc(N(C)C)c2)n1	414633397	ZGKGKVITHAHAFC-CYBMUJFWSA-N	274.368	2.849	0	50	CFAA	
O=C(O)Cc1ccc(CN2C[C@H]3CCC[C@@H](C3)C2)cc1	379845147	LHTSRWOIAYGNCY-HOTGVXAUSA-N	273.376	2.936	0	50	CFAA	
CC12CN3CC(C)(CN(C1)C3c1ccc(F)cc1)C2	19324161	TZAYJUOYUXAKGJ-UHFFFAOYSA-N	260.356	2.872	0	50	CFAA	
FC1(F)CCCC[C@H]1CN1CCO[C@H](c2cc[nH]n2)C1	2325771923	CBFRMIUITVPZBV-AAEUAGOBSA-N	285.338	2.609	0	50	CFAA	
CCNc1ccnc(CN2CCC(c3c[nH]nc3C)CC2)c1	952845248	LCEXNJMLKHJSMI-UHFFFAOYSA-N	299.422	2.925	0	50	CFAA	
O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12	57652	OKRNDQLCMXUCGG-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vitro
CC(=O)Oc1ccc2c(=O)c(-c3ccccn3)coc2c1	190578	NXGYCJWKECPCJX-UHFFFAOYSA-N	281.267	2.780	0	50	CFAA	biogenic
COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1	203002	FHRFYYRLSIONME-UHFFFAOYSA-N	279.299	2.721	0	50	CFAA	
Fc1ccc(NC(=S)NCc2ccncc2)cc1	452700	ZMAHDJDZGVUWEJ-UHFFFAOYSA-N	261.325	2.707	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H](C)C[C@@H]2COCCO2)c1	987382	WZSPYEZUZXMTCD-UONOGXRCSA-N	277.364	2.684	0	50	CFAA	
O=C1C[C@@H](Cc2ccccc2)C(=O)N1c1ccccc1F	1163989	IJSHCEZNMBNSCT-CYBMUJFWSA-N	283.302	2.948	0	50	CFAA	
CCCNC(=O)c1cccc(-c2ccc(CCN)cc2)c1	2356148833	VHELILJAKBWGER-UHFFFAOYSA-N	282.387	2.995	0	50	CFAA	
COc1ccccc1CN/C=C1\C(=O)Nc2ccccc21	2914033	YPWSVWSEKHCILR-KAMYIIQDSA-N	280.327	2.778	0	50	CFAA	
C[C@@H](NC(=O)C(=O)NC1CCCCCC1)c1ccccc1	2992986	QDZHKCHFWAFRHM-CYBMUJFWSA-N	288.391	2.703	0	50	CFAA	
Cc1ccc(Cn2ccc(NC(=O)c3cc(C)on3)n2)cc1	3908640	YGZJDJMLUFFBNB-UHFFFAOYSA-N	296.330	2.789	0	50	CFAA	
Cc1cnccc1N1CCCN(c2ccncc2C)CC1	4721656	ASILHPOFVOONEE-UHFFFAOYSA-N	282.391	2.810	0	50	CFAA	
COc1ccc(Br)cc1CNC1CC1	6703250	KCHQIWWOWIUPTP-UHFFFAOYSA-N	256.143	2.710	0	50	CFAA	
Cc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c2s1	8742923	CGDMEKJXJHMFJV-UHFFFAOYSA-N	292.747	2.702	0	50	CFAA	
CN(Cc1ccccc1F)C(=O)[C@@H]1CCC[C@H](C(=O)O)C1	111473257	JPTALXSWMFNRGR-NEPJUHHUSA-N	293.338	2.675	0	50	CFAA	
Cc1ncsc1CN(C)Cc1ccccc1C(=O)O	111671119	ASCJZKDHGIRQDM-UHFFFAOYSA-N	276.361	2.782	0	50	CFAA	
CCN(CCN(C)C)Cc1cnc(-c2cccc(C)c2)nc1	55252368	QNPLBISDSCKIQA-UHFFFAOYSA-N	298.434	2.836	0	50	CFAA	
COc1cccc(C[C@@H]2CN(Cc3cccnc3)CCO2)c1	20601691	HJUDCLCDTRNQMF-GOSISDBHSA-N	298.386	2.534	0	50	CFAA	
O=C(O)[C@@H]1[C@@H](C(=O)NCC2CCCCC2)[C@H]2C=C[C@H]1CC2	100798078	PEYOILALWXGWPM-AJNGGQMLSA-N	291.391	2.596	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2ccc3cccnc3n2)o1	67769548	QBFKWFAGNGJIMK-UHFFFAOYSA-N	281.315	2.803	0	50	CFAA	
CCNc1nc(C)c(C(=O)NCc2ccccc2F)s1	20668146	GMYDCZYFRGCKAR-UHFFFAOYSA-N	293.367	2.952	0	50	CFAA	
OCCCNc1ccc(-c2ccc(Cl)cc2)nn1	20731001	UUTZGWPPAQDVLH-UHFFFAOYSA-N	263.728	2.591	0	50	CFAA	
CC(C)Nc1cc(N[C@H](C)Cc2ccncc2)ncn1	65498517	BBUTWOZPQZFLOR-GFCCVEGCSA-N	271.368	2.735	0	50	CFAA	
C[C@H](Cn1cnc2ccccc2c1=O)NCC1=CCCCC1	67676147	JBUCUSMLCXTWEG-CQSZACIVSA-N	297.402	2.875	0	50	CFAA	
COc1ccccc1OCc1nc(-c2ccccn2)no1	78845	SQNHCZQTRSLPBF-UHFFFAOYSA-N	283.287	2.719	0	50	CFAA	biogenic
O=Cc1cccn1-c1nccc(-c2cccs2)n1	168135	LJYQKKGCVGQDON-UHFFFAOYSA-N	255.302	2.808	0	50	CFAA	
O=C(NCc1cccc(F)c1)c1nn[nH]c1-c1ccccc1	189032094	YZEKHAPPKIJWRP-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
COc1nc(-c2cc(F)cc3cccnc23)ncc1F	216143816	WEANAURWEHYGTD-UHFFFAOYSA-N	273.242	2.979	0	50	CFAA	
Fc1ccc(-c2ccc(CN3CCOCC3)cn2)cc1	215986289	UFSCREOEWRAYBP-UHFFFAOYSA-N	272.323	2.720	0	50	CFAA	
CC(C)(C)c1cnc(NC(=O)N2CC3(CCOC3)C2)s1	333068993	GBSFTNTZQMPAMR-UHFFFAOYSA-N	295.408	2.695	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@H]1C[C@@H]1c1cccc(F)c1	194968837	HLJKRIXZNFEPGZ-OLZOCXBDSA-N	274.295	2.716	0	50	CFAA	
O=C(NCC[C@H]1CCOC1)c1ccc(Cl)s1	220110914	NWHKCFHJVBUIDH-QMMMGPOBSA-N	259.758	2.558	0	50	CFAA	
O=C1c2ccccc2C(=O)N1Cc1c[nH]c2ccccc12	196536576	QJFCNBYXRIQJLG-UHFFFAOYSA-N	276.295	2.964	0	50	CFAA	
C[C@@H](C(=O)NCc1ccccc1C(F)(F)F)n1ccnc1	426667118	RKPYBFFAGXSKDB-JTQLQIEISA-N	297.280	2.779	0	50	CFAA	
Cc1cccc(CC2(NC(=O)C3(C)CCNCC3)CC2)c1	96140690	ZZDBUOQRGDNOMA-UHFFFAOYSA-N	286.419	2.576	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)ccc1Cl	92077014	GDBAYCLVLWMUII-GXTWGEPZSA-N	292.810	2.815	0	50	CFAA	
O=C1OCCN1Cc1ccc(F)c(C(F)(F)F)c1	95511862	DHCTYCDZVKMWBO-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@@H](C)c2cncs2)[nH]n1	91391420	LTEKAIGKFAOGGU-VIFPVBQESA-N	278.381	2.652	0	50	CFAA	
C[C@H](N)[C@H]1CCCCN1C(=O)/C=C/c1cccc(F)c1	237550435	FXLPGWLORPJCKS-CFPAMBERSA-N	276.355	2.567	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	232969867	GAWCJSBTVRTWKP-ZQDZILKHSA-N	293.407	2.938	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)/C=C/c2cc3ccccc3o2)C1	179002731	IUAZXTRVQYDOPV-YBJDMEARSA-N	284.359	2.514	0	50	CFAA	
Fc1cccc(-n2nc([C@@H]3CCOC3)nc2CC2CC2)c1	97480452	XGSPUZSVZIHDNZ-GFCCVEGCSA-N	287.338	2.863	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C	241081880	YRWGVPOEVCQBBK-NQLMQOPMSA-N	293.366	2.861	0	50	CFAA	
COC(=O)c1ccn2cc(-c3ccc(F)cc3)nc2c1	257893702	DYVMVFOVAYTEIL-UHFFFAOYSA-N	270.263	2.927	0	50	CFAA	
Cn1cc(CN(CCCc2ccco2)C2CC2)cn1	252508646	XQFIJLJUUTZFDA-UHFFFAOYSA-N	259.353	2.610	0	50	CFAA	
CC1(C)C[C@@H]2[C@@H](O[C@H]3CCCCO3)C[C@@H]1C[C@H]2O	257357305	NHPPFQUCJOGAQU-HPCHECBXSA-N	254.370	2.715	0	50	CFAA	
O=C(NCC1CCCCC1)c1cn(Cc2ccccc2)nn1	298113014	VTDCAADNCZEWMR-UHFFFAOYSA-N	298.390	2.637	0	50	CFAA	
O=C([C@H]1CC(Cc2ccccc2Cl)=NO1)N1CCCC1	299764534	IRJWDNCNGJQJMD-CQSZACIVSA-N	292.766	2.650	0	50	CFAA	
CC(C)Cc1ccc(CN(C)Cc2ncon2)s1	823709247	QOMVHMGEGROWIJ-UHFFFAOYSA-N	265.382	2.962	0	50	CFAA	
Cc1ccccc1C1(NC(=O)C[C@@H]2CCOC2)CC1	584887243	QLLDZEVQWNEAIE-ZDUSSCGKSA-N	259.349	2.527	0	50	CFAA	
CCC[C@@H](C(=O)NCc1csc(C)n1)n1cccc1	670469768	IHJQDLOSKCCQEF-ZDUSSCGKSA-N	277.393	2.911	0	50	CFAA	
Cc1cc(C)nc(C2CCN(Cc3ccncc3)CC2)n1	170607261	YHFYSTKJTCPYQD-UHFFFAOYSA-N	282.391	2.868	0	50	CFAA	
CCC(CC)CS(=O)(=O)N[C@@H]1CC[C@@H](SC)C1	170642494	DDSWIRRYZNBLOV-VXGBXAGGSA-N	279.471	2.626	0	50	CFAA	
Cc1c([C@H](C)NCCOCCN(C)C)oc2ccccc12	170606797	XYDSRGPMFCYUDN-AWEZNQCLSA-N	290.407	2.970	0	50	CFAA	
Cc1occc1[S@@](=O)CC(=O)Nc1ccc(F)cc1F	189657617	DUXQIDVQIBMKOK-FQEVSTJZSA-N	299.298	2.613	0	50	CFAA	
Cc1cnc(Cn2cc(CNc3c(C)cccc3C)nn2)o1	641055174	CJINKMRMNNQSJE-UHFFFAOYSA-N	297.362	2.852	0	50	CFAA	
COc1cccc(N[C@@H]2C[C@H]3C[C@@H](OC)C[C@H]3C2)n1	668423590	ANNWMRFPMUBOPX-PPANGVADSA-N	262.353	2.706	0	50	CFAA	
Cc1nnc(NCc2cccc(OC(F)(F)F)c2)nc1C	1615612232	AOXTXFNBCYHIKR-UHFFFAOYSA-N	298.268	2.999	0	50	CFAA	
Cc1cc(C)cc(C(=O)N[C@H](c2ncon2)C2CC2)c1	1616038989	VENZHDKDLYZYLJ-ZDUSSCGKSA-N	271.320	2.568	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1	101460053	RVECSYHWENYMLT-IMIFBBOLSA-N	273.332	2.680	0	50	CFAA	
CCc1nn(C)c(NC(=O)Cc2ccc(C)c(F)c2)c1C	1506420746	JZGBYSKUSCLHFF-UHFFFAOYSA-N	289.354	2.920	0	50	CFAA	
CN(CCCOc1ccc(F)cc1)C[C@]1(C)CCN(C)C1	1529120404	ZHKKSDYRLPUDPU-KRWDZBQOSA-N	294.414	2.868	0	50	CFAA	
O=C(O)c1cc(F)c(Br)cc1Cl	2560288	TZFKKLGCVKORLS-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
COc1ccc2c(c1)c(=O)ncn2CCCCCF	239667211	BPLDYPKVVOHFRY-UHFFFAOYSA-N	264.300	2.545	0	50	CFAA	
CS[C@@H]1CC[C@@H](N(C)C[C@@H](O)c2ccccc2)C1	229836873	OSWISLHGYOIZBU-RBSFLKMASA-N	265.422	2.936	0	50	CFAA	
Cc1cccc(C(=O)N(CCC(=O)O)C(C)C)c1Cl	162717007	XGFKFDZJLMEJRB-UHFFFAOYSA-N	283.755	2.974	0	50	CFAA	
CCc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1	16381713	DHFLEAYQIAPQCZ-UHFFFAOYSA-N	290.388	2.812	0	50	CFAA	
CC[C@@H](C)Sc1nnc(NC(=O)[C@@H]2CCCO2)s1	16527186	WJJBCTYJWGTSFL-SFYZADRCSA-N	287.410	2.546	0	50	CFAA	
CCCCN(CCCCO)CC[C@H]1CCCCN1C	19809918	LCIVSDZDSMVYTE-MRXNPFEDSA-N	270.461	2.735	0	50	CFAA	
C[C@H]1C[C@H](C)CCN1c1ccc2nnc(C(F)(F)F)n2n1	229745221	MKCWXGYSFBJTBB-BDAKNGLRSA-N	299.300	2.768	0	50	CFAA	
COCCCN1CCc2c(-c3ccccc3)nn(C)c2CC1	1875243116	QQDQIYOFFIECNY-UHFFFAOYSA-N	299.418	2.524	0	50	CFAA	
O=C(O)c1nn(Cc2ccccc2)c2ccccc12	2381603	CDRCOZFGMPTGBL-UHFFFAOYSA-N	252.273	2.783	0	50	CFAA	in-vitro
COP(=O)(CC(=O)CCc1ccccc1)OC	2576808	ONYIBVIIOCEBIV-UHFFFAOYSA-N	256.238	2.674	0	50	CFAA	in-vitro
NCC[C@H]1CCCN(c2nc(-c3ccccc3)ns2)C1	420248304	WHUIEERKXWFLNL-GFCCVEGCSA-N	288.420	2.770	0	50	CFAA	
NCCSc1ncc(C(F)(F)F)cc1Cl	4206492	UCWYEENFIWMFAZ-UHFFFAOYSA-N	256.680	2.805	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CCC(C(=O)NC2CCCC2)CC1	4699284	VQMUCYYYMQJKEV-UHFFFAOYSA-N	296.411	2.692	0	50	CFAA	in-vitro
O=C(O)c1ccc(C(=O)N2CCc3ccc(Cl)cc32)o1	237983521	WFHCANDLHAFUGO-UHFFFAOYSA-N	291.690	2.834	0	50	CFAA	
Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)O	19258406	PIBOZBTXIGCQQJ-UHFFFAOYSA-N	295.136	2.950	0	50	CFAA	in-vitro
C[C@@H](CC1CCC1)NC(=O)c1nnc(-c2cscn2)o1	902707252	QNUBMOSBDUTPTM-QMMMGPOBSA-N	292.364	2.502	0	50	CFAA	
O=C1C[C@H](CC(=O)NC2CC3(CCC3)C2)c2ccccc2N1	824102506	PPEMELZGCAQIAU-LBPRGKRZSA-N	298.386	2.951	0	50	CFAA	
c1cc([C@H](NCc2nc(CC3CC3)no2)C2CC2)ccn1	934698322	HKVSFNASKCWGQI-MRXNPFEDSA-N	284.363	2.658	0	50	CFAA	
Cc1ccc(S(=O)(=O)[N@@]2C[C@@H]2c2ccccc2)cc1	1857775686	KUWCTOOXSUPLAW-CVEARBPZSA-N	273.357	2.741	0	50	CFAA	
CC(C)c1cc([C@H]2CCCN(C(=O)NC3CC3)C2)n[nH]1	871624189	UKLLXNLHJWNIFR-NSHDSACASA-N	276.384	2.585	0	50	CFAA	
c1ccc(-n2ncc(NCc3ccnn3C3CCC3)n2)cc1	1875284048	LXDYVSBIVDYKJC-UHFFFAOYSA-N	294.362	2.801	0	50	CFAA	
Oc1nc(Cc2cnn3ccccc23)nc2ccccc12	1875339919	CPKJQRSYTCLENQ-UHFFFAOYSA-N	276.299	2.574	0	50	CFAA	
O=NN1CCc2c(cc(Cl)c(C(=O)O)c2Cl)C1	1875330758	BFLVYCJQSWVHNW-UHFFFAOYSA-N	275.091	2.731	0	50	CFAA	
Cn1ncc(Cl)c1CNc1nc2ccccc2o1	128756322	BSVHHTTYMGKZJG-UHFFFAOYSA-N	262.700	2.827	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2CCCSC2)[nH]c1C	1775984943	ZJARNASJJXEGDM-OLZOCXBDSA-N	293.436	2.833	0	50	CFAA	
Cc1ccc(F)c(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)c1	1775959175	JUEFEXRYSRKGPC-WBMJQRKESA-N	289.354	2.725	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1cc(F)ccc1F	55291925	DPTQNCZMSPOZIW-AWEZNQCLSA-N	283.318	2.882	0	50	CFAA	
Cc1cc(C)c(C(=O)N2C[C@H]3CC[C@H]2[C@@H](C(=O)O)C3)s1	630212378	YPVHELNCZLUUDL-SRVKXCTJSA-N	293.388	2.690	0	50	CFAA	
CCc1cnc(CN(C)Cc2nocc2C)s1	878161336	OTAQZPWAZOUFNY-UHFFFAOYSA-N	251.355	2.634	0	50	CFAA	
Cc1nc([C@H](C)NCc2c(Cl)cncc2Cl)n[nH]1	894779206	WQRPKRQBMOCUPA-LURJTMIESA-N	286.166	2.666	0	50	CFAA	
CCCC(=O)Nc1nnc(Cc2ccccc2)s1	50574	YSRDUVDTLWERHU-UHFFFAOYSA-N	261.350	2.868	0	50	CFAA	
C[C@H](NC(=O)C(=O)Nc1ccccc1F)c1ccccc1	2944108	NXPPGHROMAWCLJ-NSHDSACASA-N	286.306	2.642	0	50	CFAA	
O=C(OC1CCCC1)c1cc([C@H](O)C(F)(F)F)ccn1	2325798563	AMLASWVKUNSFJV-NSHDSACASA-N	289.253	2.777	0	50	CFAA	
Cc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(F)cc1)C(=O)N2	47953	BBRDCEAERQXATM-KRWDZBQOSA-N	299.301	2.547	0	50	CFAA	
CCOc1cc2c(cc1OC)C(=O)CC(C)(C)O2	56670	RLHYNOURTBSPDN-UHFFFAOYSA-N	250.294	2.838	0	50	CFAA	
CC1(C)[C@@H](C(=O)NCc2ccccc2)CC[C@@]1(C)C(=O)O	123451	JLAQFPUXVWQINN-DYVFJYSZSA-N	289.375	2.830	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)n1nc(C)cc1C	461283	SFZWOUXDDKBQBX-UHFFFAOYSA-N	264.712	2.850	0	50	CFAA	
O=C1C[C@@H](c2cccs2)c2cc3c(cc2N1)OCCO3	614722	FLUZLSXGOKVFFO-SNVBAGLBSA-N	287.340	2.993	0	50	CFAA	
COc1cc(F)ccc1-c1cnc2c(OC)nccn12	2356142823	JLVLHHDSQFMUKD-UHFFFAOYSA-N	273.267	2.553	0	50	CFAA	
Cc1cnc(NC(=O)Cc2ccccc2F)s1	2639545	YWXAQOHLLIRYQN-UHFFFAOYSA-N	250.298	2.772	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2ccccc2C)c1	8207198	POGHDYGDJXSOFV-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1	9236306	NHXWMSUOJMGXIK-MNOVXSKESA-N	294.782	2.608	0	50	CFAA	
CC[C@H](Cc1ccccc1)N1C(=O)N[C@@H](CC(C)C)C1=O	348469258	QXLZEZYFJYYLDF-CABCVRRESA-N	288.391	2.974	0	50	CFAA	
NC(=O)c1ccnc(-c2ccc(F)cc2Cl)c1	67856479	ZLLRJFMWSPVTAD-UHFFFAOYSA-N	250.660	2.640	0	50	CFAA	
C[C@@H]1[C@H](C(=O)NCc2cccnc2)CCN1c1ccccc1	352236588	FJHWQQURGWXLCC-RHSMWYFYSA-N	295.386	2.613	0	50	CFAA	
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2	31166315	NBDNEUOVIJYCGZ-CYBMUJFWSA-N	267.328	2.811	0	50	CFAA	biogenic,in-vitro
O=C(Cc1ccsc1)NCCc1ccc2c(c1)CCO2	252537580	LQLHUCHUWVBLMN-UHFFFAOYSA-N	287.384	2.584	0	50	CFAA	
CC[C@H](C)[C@H](C)NC(=O)NC[C@@H](O)c1cccs1	229734688	GWTLFBJJKGXBLT-GARJFASQSA-N	270.398	2.515	0	50	CFAA	
Fc1cccc([C@@H]2NC(S)=NC3=C2N2CCC3CC2)c1	36383362	VNYIRMCDZIGSSK-ZDUSSCGKSA-N	289.379	2.693	0	50	CFAA	
CCCc1ccc(C(=O)NC[C@@H]2CCCN(C)C2)cc1	71278845	PQWFKYMDTBAXLJ-HNNXBMFYSA-N	274.408	2.711	0	50	CFAA	
CO[C@H](CN[C@@H]1CCO[C@H]1C)c1ccccc1Cl	253370133	MLDQLGJZSPEJME-ZLKJLUDKSA-N	269.772	2.795	0	50	CFAA	
Cc1cc(Cc2noc([C@H]3COc4ccccc4C3)n2)no1	329733753	QYVPNYNZTLCMKI-GFCCVEGCSA-N	297.314	2.676	0	50	CFAA	
C[C@H]1c2ccccc2CN1C(=O)c1csc(O)n1	335333817	HHMYZLPALLFWJP-QMMMGPOBSA-N	260.318	2.566	0	50	CFAA	
C[C@@]1(NC(=O)c2coc3ccc(F)cc23)CCCOC1	335495135	HDFBJDDETDTICP-OAHLLOKOSA-N	277.295	2.871	0	50	CFAA	
O[C@H]1CCN(C[C@H]2CCC3(CCCC3)O2)C12CCCC2	336503038	REOWJTMSEPVRKQ-CABCVRRESA-N	279.424	2.858	0	50	CFAA	
C[C@H]1C[C@H](CN2CCCN(C3CCCC3)CC2)CCO1	334307778	DOGPIUPIHYORGH-JKSUJKDBSA-N	280.456	2.752	0	50	CFAA	
Cc1cccc(C)c1OCC(=O)N1CC2(CCC2(F)F)C1	336345055	CPJBKPSCPPQWOW-UHFFFAOYSA-N	295.329	2.940	0	50	CFAA	
CCc1nc(SCC(=O)O)c2cc(C)sc2n1	41090715	VATSEIMDEQJVLH-UHFFFAOYSA-N	268.363	2.739	0	50	CFAA	
CCCCN1CCN(C[C@@H](O)c2ccccc2)[C@H](C)C1	239475387	ANXDHFAREHYFSO-NVXWUHKLSA-N	276.424	2.526	0	50	CFAA	
CCOc1cccc([C@H](C)Nc2ccnc(C(N)=O)c2)c1	131954217	GDGFMNPMFYIQLB-NSHDSACASA-N	285.347	2.752	0	50	CFAA	
CCn1nc(-c2cnc3c(C)cccc3c2)nc1N(C)C	426490173	HRHAJGKTQKXMJW-UHFFFAOYSA-N	281.363	2.888	0	50	CFAA	
Cc1nnc(N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1	286099785	CWPZYKGJOHEYKH-LLVKDONJSA-N	278.743	2.722	0	50	CFAA	
COc1ncnc2ccc(-c3c(C)n[nH]c3C)cc12	426544885	BWTFRHBSJXOUAD-UHFFFAOYSA-N	254.293	2.645	0	50	CFAA	
O=C(CO)N1CCCC(c2ccccc2)(c2ccccc2)C1	95521759	ABSLSUNCJRNJES-UHFFFAOYSA-N	295.382	2.587	0	50	CFAA	
CN1CC[C@]2(CCN(c3ccnc4ccsc34)C2)C1	292260726	KVZQNLICCYOSGO-HNNXBMFYSA-N	273.405	2.828	0	50	CFAA	
O=C(Nc1ccc2ncccc2c1)N1CCCC[C@H]1CO	95496492	CIGRSRVJVQHAEO-AWEZNQCLSA-N	285.347	2.614	0	50	CFAA	
NC[C@@H]1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1	178585065	UNFXXXWVHJSTSK-UXONFWTHSA-N	298.308	2.526	0	50	CFAA	
COc1ccccc1C1CCN(c2ccncn2)CC1	91587504	KOFNZJBKDAJJLG-UHFFFAOYSA-N	269.348	2.869	0	50	CFAA	
COCCN(C)Cc1ccccc1-n1nc(C)cc1C	243932265	BTWWULXIOQXTRI-UHFFFAOYSA-N	273.380	2.567	0	50	CFAA	
O[C@H]1C[C@@H](c2cc(NCc3cccc(F)c3F)ncn2)C1	244673747	HUUJFZXFJJZHAY-PHIMTYICSA-N	291.301	2.605	0	50	CFAA	
Cc1ncsc1C(=O)O[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C	246576869	NTNASAWDKSJLLY-YUSALJHKSA-N	281.377	2.812	0	50	CFAA	
CCc1ccnc(C(=O)N(C)[C@@H](C)c2ccccn2)c1	180077067	NHRAFWLEHXNWKV-LBPRGKRZSA-N	269.348	2.872	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCOCC1	252179680	SSABOEIESZUPFG-MRVWCRGKSA-N	251.370	2.593	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)C[C@@H]1c1cccnc1	182184473	JLYDMSHIGSBJGY-MEDUHNTESA-N	298.390	2.574	0	50	CFAA	
Brc1ccc2c(CN3CCOCC3)c[nH]c2c1	258169931	YANMTTYSQLFRTB-UHFFFAOYSA-N	295.180	2.763	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H](C(C)C)N(C)C)n1C(F)F	534591435	MLBGVGCVGRVVPE-LBPRGKRZSA-N	287.354	2.508	0	50	CFAA	
COc1cccc(C)c1C(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2	824795611	JLBJXCBNNCZYIA-FRRDWIJNSA-N	259.349	2.922	0	50	CFAA	
CC(C)CC(C)(C)NS(=O)(=O)c1ccnn1C(C)C	670452179	AMOUCDJTSJSKCR-UHFFFAOYSA-N	287.429	2.567	0	50	CFAA	
COc1ccc(NC(=O)c2cc(C)oc2C)c2nonc12	952872592	AQBDHEOOBSICHN-UHFFFAOYSA-N	287.275	2.694	0	50	CFAA	
C[C@H](N)[C@H](OC(=O)c1ccccc1)c1ccccc1	166132230	ATNVSPSPUIUUPC-WFASDCNBSA-N	255.317	2.932	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]1c1nc(-c2cccc(Cl)c2F)no1	274227996	RPBXPXQXBXTOFQ-JGVFFNPUSA-N	296.685	2.806	0	50	CFAA	
C[C@H]1CN(C(=O)[C@@H]2CCCO2)c2cccc(Cl)c2O1	170608947	JWYWTASWMLTVND-CABZTGNLSA-N	281.739	2.633	0	50	CFAA	
O=[S@](Cc1ccccn1)c1ccc2c(c1)CCC2	170610977	FPINZHBBEUUEQD-GOSISDBHSA-N	257.358	2.878	0	50	CFAA	
CCCCO[C@H](C)C(=O)N(CC)CCCN(CC)CC	170607637	RNGGPVWSZSCZOG-OAHLLOKOSA-N	286.460	2.772	0	50	CFAA	
O=C(CCc1ccncc1)N1CCC[C@H](c2cccnc2)C1	585130281	MCVGIVSQVHCKLU-KRWDZBQOSA-N	295.386	2.815	0	50	CFAA	
O=C(C1CCOCC1)N1CCO[C@H](CC2CCCCC2)C1	12709327	OZYORIBKXKZRBA-MRXNPFEDSA-N	295.423	2.611	0	50	CFAA	
COc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1C	16661378	PMBOIAMIAOIBIN-TXEJJXNPSA-N	297.420	2.670	0	50	CFAA	
Cc1c(Br)ccc2[nH]c(C(=O)O)cc12	165393841	TXEKYQYWSFKBJD-UHFFFAOYSA-N	254.083	2.937	0	50	CFAA	
c1c[nH]c(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)n1	1857695195	ZGCQOFJJDZSXKQ-UONOGXRCSA-N	285.395	2.538	0	50	CFAA	
O=C1N(Cc2cccc(F)c2)c2ccccc2[C@@]12CCNC2	1875243237	XXLMSFSXMLVZFK-SFHVURJKSA-N	296.345	2.604	0	50	CFAA	
CC(C)Nc1ncnc2c1cnn2-c1ccccc1	103274	LKVKVGFFQMECQV-UHFFFAOYSA-N	253.309	2.636	0	50	CFAA	
NCCC[C@@H](C(=O)O)C(=O)c1ccccc1-c1ccccc1	2534098	PWXAZRIILJDHMT-MRXNPFEDSA-N	297.354	2.976	0	50	CFAA	in-vitro
O=C(NCc1nccs1)c1sccc1Cl	334175137	CFUJZUKWRBRGEI-UHFFFAOYSA-N	258.755	2.788	0	50	CFAA	
CN(C)CC[C@H]1CCN(c2ncnc3c(F)cccc23)C1	904217948	XWUXYIPNZXDPQW-LBPRGKRZSA-N	288.370	2.547	0	50	CFAA	
O=C(CN1CCCCCC1)NC1CCCCCC1	12343546	DWEWOAJFSXOXBG-UHFFFAOYSA-N	252.402	2.701	0	50	CFAA	
Cc1ccc(F)cc1SC[C@H](O)[C@@H]1CCCO1	1875291179	QMCRTGJBNVAUQD-RYUDHWBXSA-N	256.342	2.766	0	50	CFAA	
Fc1ccccc1-c1ccnc(N2C[C@H]3C[C@@H]3C2)n1	1875286824	IEFZIJHBIPXYFY-GHMZBOCLSA-N	255.296	2.739	0	50	CFAA	
C[C@H](C(=O)O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(F)c1	1875286047	CSNDCMIQYXOFFH-QPUJVOFHSA-N	299.729	2.804	0	50	CFAA	
CN(C)[C@@H]1CC[C@H]2CN(Cc3cncc(Cl)c3)C[C@@H]2C1	1875272187	WFWGBYBJXUZBGB-OFQRWUPVSA-N	293.842	2.897	0	50	CFAA	
O=C(Nc1nc2cc3c(cc2s1)OCO3)C1(F)CCC1	1875335389	GIOAQDSWQXLNRA-UHFFFAOYSA-N	294.307	2.856	0	50	CFAA	
Clc1ccc2c(N3CCc4nnccc4C3)nncc2c1	1875361744	ZZUXDIMOXWSKLD-UHFFFAOYSA-N	297.749	2.636	0	50	CFAA	
Fc1cc([C@H]2CNCCO2)c(Cl)cc1Cl	37735195	FLADAOLOZKSSFB-SNVBAGLBSA-N	250.100	2.793	0	50	CFAA	in-vitro
O=C(NCC1(CO)CCC1)C1(c2ccc(Cl)cc2)CC1	183205170	AFPZIVKRUGKPPC-UHFFFAOYSA-N	293.794	2.650	0	50	CFAA	
NC1(c2noc(-c3cc(Br)cs3)n2)CC1	905319041	MQHYQHJKIDEYPZ-UHFFFAOYSA-N	286.154	2.508	0	50	CFAA	
Cc1c(-c2nnc3n2CC[C@H](C(C)(C)C)CC3)cnn1C	2100548353	YPRYDESVYLACLO-GFCCVEGCSA-N	287.411	2.986	0	50	CFAA	
CC(=O)Oc1c(C(C)(C)C)cc(O)c2c1cnn2C(C)=O	2049513537	WOZPPCJFTCZKTG-UHFFFAOYSA-N	290.319	2.625	0	50	CFAA	
COC(=O)c1ncn2c1CO[C@@H](c1ccc(Cl)cc1)C2	643919594	GFCUBTPHWICDLO-GFCCVEGCSA-N	292.722	2.595	0	50	CFAA	
Cc1ccc2nc(Nc3ccccc3)c(C=O)c(=O)n2c1	45586	XJDLGBUNTNXCHI-UHFFFAOYSA-N	279.299	2.559	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)NCc1ccc(Cl)cc1	51528	DGIODHUQSYKFKR-CHWSQXEVSA-N	293.750	2.623	0	50	CFAA	
CNc1ccccc1C(=O)OCc1ccc(C(=O)OC)cc1	471478	BNNXAXXPEBOAQC-UHFFFAOYSA-N	299.326	2.872	0	50	CFAA	
Cc1cc(C)n(C(=O)COc2c(C)cccc2C)n1	587208	COJVEGVSTVNEDD-UHFFFAOYSA-N	258.321	2.836	0	50	CFAA	
O=C(Nc1nnc(-c2cccnc2)s1)c1cccs1	795765	HEAHIORVYMNWPQ-UHFFFAOYSA-N	288.357	2.914	0	50	CFAA	
Cc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1	1065807	SKCQCKZKLLVPQE-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
NC(=S)SCCOc1ccc(Br)cc1	2812548	NOHVUTDXYXOQFA-UHFFFAOYSA-N	292.223	2.805	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)NCc1ccccn1	2954639	CVUDHJNMHXRAHC-UHFFFAOYSA-N	292.338	2.930	0	50	CFAA	
CC(C)Oc1ccc(/C=C2\[C@H](O)C3CCN2CC3)cc1	4842355	LDEBHZYOXTUQCH-ABPVARSCSA-N	273.376	2.901	0	50	CFAA	
Cc1ccc(CCC(=O)N2CC(=O)Nc3ccccc32)cc1	10329256	RLHKHIJDUXRBRL-UHFFFAOYSA-N	294.354	2.913	0	50	CFAA	
CC(=O)O[C@H]1[C@H]2CC[C@H]1[C@@H](N1CCCCC1)CC2	101994869	WAAWXHBKTWLHRM-AJNGGQMLSA-N	251.370	2.593	0	50	CFAA	biogenic
COc1ccc2ccccc2c1CN1CCC[C@@H](C(N)=O)C1	23281283	QEMBANSDAFYAQF-CQSZACIVSA-N	298.386	2.546	0	50	CFAA	
Cc1ccc(C(C)(C)C[C@H](C)NCCN(C)C)o1	22077607	QRSQMGZGGRCZTB-LBPRGKRZSA-N	252.402	2.795	0	50	CFAA	
COc1ccc(C(C)C)cc1[C@@H]1NCCc2[nH]cnc21	65417598	DATRQLKIKYPVNK-HNNXBMFYSA-N	271.364	2.777	0	50	CFAA	
c1cc(-c2nccn2-c2ccc3cn[nH]c3c2)ccn1	67758848	NHDHGTZFDWHKRU-UHFFFAOYSA-N	261.288	2.811	0	50	CFAA	
C[C@H]1CN(C(=O)[C@H](C)CCc2ccccc2F)C[C@@H](C)N1	246744677	HGFLBVOITBBYKM-MCIONIFRSA-N	292.398	2.603	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)Nc1cnn(-c2ccccc2)c1	119943536	VIVCZLJLXUHMFB-CYBMUJFWSA-N	255.321	2.857	0	50	CFAA	
CCc1nc(C)c(CN2CCC(Cn3cccn3)CC2)o1	20912091	GCYKTDPJGRBTLW-UHFFFAOYSA-N	288.395	2.654	0	50	CFAA	
CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCNC1	67654190	QGQOYLSKUNZKGO-OAHLLOKOSA-N	281.783	2.815	0	50	CFAA	
CSc1nc2ncc(-c3ccc(Cl)cc3)c(N)n2n1	2508396	KXSACBNLEYAECL-UHFFFAOYSA-N	291.767	2.749	0	50	CFAA	
CC(C)(CN[C@H]1CCCCC[C@H]1N)C1(O)CCCC1	331594622	TYBUANZDDLWFHI-KGLIPLIRSA-N	268.445	2.567	0	50	CFAA	
Cc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)c(C)c1	71376271	JIQBOJUXRMFTGN-UHFFFAOYSA-N	282.343	2.733	0	50	CFAA	
CN(CCC(=O)NCc1ccc(F)cc1)CC1CCCC1	72583757	BGUUWUXZIDZKQG-UHFFFAOYSA-N	292.398	2.954	0	50	CFAA	
COCC(=O)N1CCCC[C@@H]1c1ccc(F)cc1	77319226	NLWBBJMLNTUUHS-CYBMUJFWSA-N	251.301	2.526	0	50	CFAA	
O=C(CNC(=O)c1nccc2ccccc12)c1cccs1	127157049	NGVMTGJGUXYMJB-UHFFFAOYSA-N	296.351	2.909	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]([C@H](C)N)C2)c(C)n1C1CC1	237499866	QHMRSKNINZPGKP-GXTWGEPZSA-N	289.423	2.639	0	50	CFAA	
CC(C)(NCc1ccccc1N)[C@@H](O)c1ccccc1	39257924	GCKLXOZWXQZAKZ-INIZCTEOSA-N	270.376	2.871	0	50	CFAA	
CN1C[C@H](C(=O)N(C)c2ccccc2)c2ccccc2C1=O	336089321	ATVQPYXHIWGDDW-INIZCTEOSA-N	294.354	2.519	0	50	CFAA	
CCc1oc2ccccc2c1CN(C)S(=O)(=O)C1CC1	172991235	QDWDPAYUVKWQQU-UHFFFAOYSA-N	293.388	2.919	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CC[C@@H](N(C)C)C3)[nH]c12	91974299	VXNJKWHWVZCREH-CQSZACIVSA-N	299.418	2.869	0	50	CFAA	
CCc1cc(-c2ccc3c(c2)OCCO3)nc(C)n1	426471366	MIDFLFLEBHBUNF-UHFFFAOYSA-N	256.305	2.786	0	50	CFAA	
NC(=O)c1cccc(-c2ccccc2OC(F)(F)F)n1	140094397	QFNVVQZOJGDDJJ-UHFFFAOYSA-N	282.221	2.746	0	50	CFAA	
Cc1cccc(OCC(=O)N2[C@H]3CCC[C@H]2CC3)c1	336164213	PDYKRBPYEHSBAZ-KBPBESRZSA-N	259.349	2.917	0	50	CFAA	
CN1CC[C@@]2(CCN(c3ccnc4ccsc34)C2)C1	292260733	KVZQNLICCYOSGO-OAHLLOKOSA-N	273.405	2.828	0	50	CFAA	
O=C(NCc1ccsc1)[C@H](O)c1ccccc1Cl	179707751	JEJYEMXRAJPEPK-GFCCVEGCSA-N	281.764	2.751	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)[C@@H]1C	245289688	DMIXKXFJJZKLNC-FHUSYTEZSA-N	253.411	2.775	0	50	CFAA	
CC1=C[C@@H]2[C@H](C(C)=C1O)[C@H]1C=C[C@@]2(C)C(=O)[C@@]1(C)O	248012129	JHOZTHANDINZKA-BQJFBPGXSA-N	260.333	2.537	0	50	CFAA	
CCc1occc1C(=O)N1CCC2(CCC(O)CC2)CC1	295345846	IGODXZMUZLMPBV-UHFFFAOYSA-N	291.391	2.999	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](C)c2ncc(C(=O)O)s2)s1	621608080	JOECAJQHQITOJA-ZETCQYMHSA-N	296.373	2.702	0	50	CFAA	
O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccccc1Cl	298502282	OORUSLNETMVRCS-KBPBESRZSA-N	278.783	2.697	0	50	CFAA	
CCCc1nc(N(C)Cc2nnc(-c3ccccc3)o2)no1	823023332	LMCAQNBHOLLXBO-UHFFFAOYSA-N	299.334	2.709	0	50	CFAA	
CC(C)c1cc(CN(C)C[C@@H]2CCN(C)C2(C)C)no1	670472814	JCHHELQLELBPSH-ZDUSSCGKSA-N	279.428	2.960	0	50	CFAA	
CCc1oc2ccccc2c1C(=O)N1CC[C@H](O)C1(C)C	1361396260	NACGOFXIQZQLMN-AWEZNQCLSA-N	287.359	2.981	0	50	CFAA	
OCCc1csc(-c2cncc(C(F)F)c2)n1	629749297	VRHQUQQWRDFWFK-UHFFFAOYSA-N	256.277	2.678	0	50	CFAA	
CC(C(=O)N[C@@H]1CC(C)(C)OC1(C)C)=C1CCC1	408519596	BEWZGCQHGXHFCV-GFCCVEGCSA-N	251.370	2.949	0	50	CFAA	
Cc1cccc(-c2nsc(N3CC[C@H](O)[C@@H](C)C3)n2)c1	631218521	MSSKJDZDZNUQOG-AAEUAGOBSA-N	289.404	2.721	0	50	CFAA	
Cn1ccc(NC(=O)Nc2cc(Cl)c(Cl)cn2)n1	170604564	MJAXJDHZXFJIFL-UHFFFAOYSA-N	286.122	2.766	0	50	CFAA	
CC(C)[C@@H](CNC(=O)c1cccc[n+]1[O-])Cc1ccccc1	170605670	WCFFFPCHSFYWHL-MRXNPFEDSA-N	298.386	2.565	0	50	CFAA	
C[C@H](O)c1cccc(OCCO[C@H]2CCCCO2)c1	170620306	RUJWSMZEQKODCY-WFASDCNBSA-N	266.337	2.662	0	50	CFAA	
O=[S@@](CCOC1CCCCCC1)c1n[nH]c(C2CC2)n1	170650390	SHXPYMHXTUDLKT-FQEVSTJZSA-N	297.424	2.529	0	50	CFAA	
Cc1cc(C)c(CNC(=O)NC[C@H]2CC[C@H](O)C2)c(C)c1	170608186	WNRUMXXRYIUOGU-GJZGRUSLSA-N	290.407	2.572	0	50	CFAA	
CCOC(=O)CCc1csc(-c2ccco2)n1	190119876	SGBUUFGLRCITCM-UHFFFAOYSA-N	251.307	2.899	0	50	CFAA	
O=C1N[C@@]2(CCc3ccccc32)C(=O)N1c1cccc(F)c1	683270838	LJXRIQQLSXKGJJ-QGZVFWFLSA-N	296.301	2.724	0	50	CFAA	
CN1C(=O)CN(C(=O)CC2(C)CCCC2)c2ccccc21	582868407	BLKCZKFYRLVTCL-UHFFFAOYSA-N	286.375	2.966	0	50	CFAA	
CC1=N[C@H](C)C(=O)Nc2cc(Br)ccc21	1615058158	LICAAJWEPUJLBQ-SSDOTTSWSA-N	267.126	2.599	0	50	CFAA	
CCC(C)(CC)c1noc(-c2ccc3nncn3c2)n1	1616039308	ZGVVFSZILYVNDL-UHFFFAOYSA-N	271.324	2.857	0	50	CFAA	
CCCOc1c(Cl)cccc1NC(=O)[C@@H](N)CC	1506396892	HSCYELFNQWBFOI-JTQLQIEISA-N	270.760	2.805	0	50	CFAA	
OC[C@H]1OCCN(Cc2ccsc2)[C@@H]1c1ccccc1	1529103437	BMVHYUNUIKRVFH-HZPDHXFCSA-N	289.400	2.683	0	50	CFAA	
Cc1noc(-c2ccnc(NCc3csc(C)n3)c2)n1	1529172290	CCOXCRVILFRGOL-UHFFFAOYSA-N	287.348	2.817	0	50	CFAA	
CCn1c(S)nnc1COc1cccc(C)c1C	5909226	VETCDUKXEFDLTR-UHFFFAOYSA-N	263.366	2.783	0	50	CFAA	in-vitro
CC(C)c1ncc(C(=O)N[C@@]2(C)CCCOC2)s1	334964341	OEAANXFQNCZDCL-ZDUSSCGKSA-N	268.382	2.565	0	50	CFAA	
CCCCNC(=O)c1sc2ncnc(NCC)c2c1C	11783753	XMUDVYVUEAXYAQ-UHFFFAOYSA-N	292.408	2.961	0	50	CFAA	
O=C(NCCN1CCc2ccccc2C1)Nc1ccccc1	16293439	FKEMVPGJVAQWRR-UHFFFAOYSA-N	295.386	2.866	0	50	CFAA	
CC(C)Oc1cccc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1	16527237	QHWZSMKDTHNNCJ-BETUJISGSA-N	277.364	2.723	0	50	CFAA	
O=C(NCC1(c2ccccc2)CCCC1)c1ccnnc1	153873615	DSYPPBLKJLYGQU-UHFFFAOYSA-N	281.359	2.718	0	50	CFAA	
CC(C)c1noc(CCNC(=O)c2cccn2C(C)C)n1	154565278	QCTDKLBTYFOCTK-UHFFFAOYSA-N	290.367	2.548	0	50	CFAA	
Cc1cn2c(-c3ccc4c(c3)CN(C)C4=O)cccc2n1	1875250132	AKDMOAKZLLRWOM-UHFFFAOYSA-N	277.327	2.895	0	50	CFAA	
COC1CCC(C)(C(=O)N2CC[C@]3(CCCOC3)C2)CC1	606442400	NEQHEJUWANELCP-BDVYOWHSSA-N	295.423	2.611	0	50	CFAA	
Cc1ccc(C)c(OC2CCN(CCC(=O)O)CC2)c1	237647673	GOBDZZRXWAHXHM-UHFFFAOYSA-N	277.364	2.621	0	50	CFAA	
Cc1[nH]nc2ccc(C(=O)NCC3CCCC3)cc12	1875267589	IMQUONIEACNMKN-UHFFFAOYSA-N	257.337	2.791	0	50	CFAA	
C=CC(=O)NCc1cc(Oc2ccc(F)c(F)c2)ccn1	1875366762	STCXZYCDSMHFMC-UHFFFAOYSA-N	290.269	2.954	0	50	CFAA	
O=C(C[C@@H]1Cc2ccccc2NC1=O)Nc1ccc(O)cc1	1875307668	IWKIDAFBJISLLT-LBPRGKRZSA-N	296.326	2.532	0	50	CFAA	
COc1ccc(OC)c2c(O)c(NC(C)=O)ccc12	337397	JDGIVRVZIPPNQH-UHFFFAOYSA-N	261.277	2.521	0	50	CFAA	
CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H]1CC=CCN1	2325787702	QGJCYRRZDJYLCM-ZDUSSCGKSA-N	298.308	2.582	0	50	CFAA	
O=C(O)c1ccccc1C(=O)Nc1ccc(F)cc1	83322	FZGQSGHYCVVQEA-UHFFFAOYSA-N	259.236	2.776	0	50	CFAA	
CCc1nc2ccccc2c(NC(=O)CN(C)C)c1C	190461	QYQKUUVQSDNGGI-UHFFFAOYSA-N	271.364	2.606	0	50	CFAA	
COc1ccc(OC)c(CN(C)CCc2ccccn2)c1	200575	CKLVJTDAVQSQRW-UHFFFAOYSA-N	286.375	2.773	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(OC)c(C)c2)C1	240283	YNKOWKCMEDWXBE-OAHLLOKOSA-N	291.391	2.779	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	397545	ULZKFKLDWXBARY-NWDGAFQWSA-N	291.347	2.915	0	50	CFAA	
Nc1nc(SCc2cccc3ccccc23)n[nH]1	527761	ZPSUZWNLPGVHBT-UHFFFAOYSA-N	256.334	2.832	0	50	CFAA	
O=C1N[C@H](c2ccccn2)Nc2sc3c(c21)CCCC3	565723	MYMRDUMHGWGZIM-ZDUSSCGKSA-N	285.372	2.876	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3nc4ccccc4[nH]3)C[C@H]21	2356159057	JXRQDJUMGDWGIH-IYOUNJFTSA-N	299.418	2.936	0	50	CFAA	
Cc1oc(C)c(C(=O)O)c1COc1ccc(C(=O)O)cc1	4278535	GWGKTSWRGVMJOA-UHFFFAOYSA-N	290.271	2.872	0	50	CFAA	
CCC(=O)Oc1ccc(C(=O)NC2CCCC2)cc1	4868947	MYWIZBVXMSLLTM-UHFFFAOYSA-N	261.321	2.674	0	50	CFAA	
CN1CC[C@@H](CNCc2ccsc2)[C@@H]1c1cccnc1	414490737	SAXIMROQAPYJQR-HOTGVXAUSA-N	287.432	2.926	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCC[C@H](c2nnc3n2CCC3)C1	245736789	KZHGCPWDRMNAKN-YHUYYLMFSA-N	298.434	2.616	0	50	CFAA	
Cc1cccnc1-c1noc([C@H]2CCN(C(C)C)C2)n1	20994543	HSYPJDHYGYTMRJ-LBPRGKRZSA-N	272.352	2.638	0	50	CFAA	
O=C(CCNC(=O)C1CCCCC1)Nc1ccccc1F	65361890	BBYZIIQWVCPTSO-UHFFFAOYSA-N	292.354	2.851	0	50	CFAA	
Cc1cc(F)cc(Br)c1NC(N)=S	67800231	QQWBDOGGOFSRTK-UHFFFAOYSA-N	263.135	2.552	0	50	CFAA	
Cc1ccccc1CCNC(=O)N1C[C@H]2CC[C@H]1C2	120359531	SJCXQDQETWNUIG-ZFWWWQNUSA-N	258.365	2.731	0	50	CFAA	
CC(=O)Oc1c(C)cc(CNCc2cnc(C)cn2)cc1C	65528047	CGAPGIQTULBAFW-UHFFFAOYSA-N	299.374	2.617	0	50	CFAA	
CCC(CC)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C	32098947	XECWTCWVMZJZRC-SNVBAGLBSA-N	259.346	2.791	0	50	CFAA	
COc1ccc(/C=C/CN(C)C2CCOCC2)cc1	215320602	QGJKNUDUQTWMLQ-ONEGZZNKSA-N	261.365	2.819	0	50	CFAA	
Cc1cccc(C2(C(=O)N[C@@H]3CCN4CCCC[C@@H]34)CC2)c1	229394943	YBMDOAUFRURFGB-SJORKVTESA-N	298.430	2.770	0	50	CFAA	
C[C@H]1CN(c2nnc(C(F)(F)F)s2)C[C@H](C2CC2)O1	328594812	CBTIPDKIJHGJIW-POYBYMJQSA-N	293.314	2.561	0	50	CFAA	
C#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	147274943	GRRDGORJNGVELE-UHFFFAOYSA-N	268.156	2.980	0	50	CFAA	
O=C1CC[C@]2(CCCO2)CCN1Cc1cccc(Cl)n1	71575283	SBJBQTQXCYLUQB-OAHLLOKOSA-N	294.782	2.797	0	50	CFAA	
O[C@H](COc1cccc(-n2ccnc2)c1)c1ccccc1	155124549	WIUBFXJMOJRUFX-QGZVFWFLSA-N	280.327	2.985	0	50	CFAA	
CCCc1occc1C(=O)N[C@H](C)C1(OC)CCC1	331965161	BSSHTAODPXQSBC-LLVKDONJSA-N	265.353	2.920	0	50	CFAA	
CCOc1ccc(CN2CCC(OCC)CC2)cc1CO	215356268	VXENGPPVJJAEHJ-UHFFFAOYSA-N	293.407	2.579	0	50	CFAA	
COC(=O)c1ccccc1CN1CCC[C@](C)(OC)CC1	280325366	QQKLJGHSTTVVNL-KRWDZBQOSA-N	291.391	2.864	0	50	CFAA	
Cc1ccc(-c2ccccc2CN2C[C@@H]3CNC[C@@H]3C2)o1	216025603	LXKSKCYEUICUFC-IYBDPMFKSA-N	282.387	2.906	0	50	CFAA	
CC(C)(C)c1cc(CN2CC[C@@H](O)CC23CCC3)no1	334968235	QFFRBZCCQHGTEN-CYBMUJFWSA-N	278.396	2.852	0	50	CFAA	
CC1(C)C=C/C(=N\NS(=O)(=O)c2ccccc2)CC1	43763492	RGTPVXPKGBNITC-NTCAYCPXSA-N	278.377	2.697	0	50	CFAA	
Cc1nc2c(C(=O)N(C3CC3)[C@H](C)C3CC3)ccnc2[nH]1	333307349	URNIFLBOUMIFBQ-SECBINFHSA-N	284.363	2.669	0	50	CFAA	
Cc1ccc(C(C)(C)CN(C)C(=O)c2cn[nH]c2)cc1	172856104	DDLWCZLZEJESSE-UHFFFAOYSA-N	271.364	2.768	0	50	CFAA	
Fc1cccc(C2(CN=c3[nH]cnc4c3CCC4)CC2)c1	606894310	JVPGQKPVLVTQTR-UHFFFAOYSA-N	283.350	2.670	0	50	CFAA	
O=C(CCN1CCCC1)N1CC[C@H]1c1ccc(F)cc1	220317606	JDZUFKJVIQWCKP-HNNXBMFYSA-N	276.355	2.585	0	50	CFAA	
C[C@@H]1Cc2cc(C(=O)NCc3ccoc3)ccc2O1	426547571	FXYHFCJTKGFQKI-SNVBAGLBSA-N	257.289	2.533	0	50	CFAA	
COC(C)(C)CNC(=O)N1CC[C@H]1c1ccc(F)cc1	426465519	WTSIKGGXLUWWGT-ZDUSSCGKSA-N	280.343	2.707	0	50	CFAA	
N[C@@H]1CCCN(Cc2cnc(C3CCCCC3)nc2)CC1	97413262	JQSDZQHYSMYDAJ-MRXNPFEDSA-N	288.439	2.838	0	50	CFAA	
Cc1ccc([C@@H]2CC(=O)c3ccc(=O)[nH]c3C2)s1	95117801	LUSNYAGRXBGBMX-VIFPVBQESA-N	259.330	2.658	0	50	CFAA	
Cc1cc(C)c2c(N3CCC[C@H](C)C3)ncnc2n1	95379594	CCXVTHMCNYOZPA-JTQLQIEISA-N	256.353	2.878	0	50	CFAA	
O=C(Nc1cnn(CC(F)F)c1)N[C@H]1CC12CCCCC2	179387772	JQMFCEVPXMKBSE-NSHDSACASA-N	298.337	2.993	0	50	CFAA	
Cc1nc2ccc(NC(=O)N[C@@H]3CCCOCC3)cc2o1	180404523	WXUYSRJEJZTEAS-LLVKDONJSA-N	289.335	2.827	0	50	CFAA	
Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)no1	180612539	FNLWCDFSBXQKGR-UHFFFAOYSA-N	271.198	2.649	0	50	CFAA	
Cc1nc2ccc(C(=O)Nc3cnn(C)c3C)cc2s1	346271321	YLJKPQYJZNDMAV-UHFFFAOYSA-N	286.360	2.899	0	50	CFAA	
O=C(CC1CCC(F)(F)CC1)Nc1nncs1	624366189	RNQVKYJOFYEICI-UHFFFAOYSA-N	261.297	2.692	0	50	CFAA	
COCC[C@H](C)NCc1cc(-c2ccccc2OC)no1	534666314	ZKHDHRMMWSDJNZ-LBPRGKRZSA-N	290.363	2.865	0	50	CFAA	
Clc1ccc(-c2nn3cc[nH]c4nncc2c43)cc1	263615657	DNIVNOVUPGIFCP-UHFFFAOYSA-N	269.695	2.926	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCC1CCN(CC2CC2)CC1	824250075	GDAQNJZZSPDFPR-CQSZACIVSA-N	282.472	2.902	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@@H]1CCCO[C@@H]1C(C)C	408474949	ZZVCPPHTAQIQLW-BXUZGUMPSA-N	280.368	2.935	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2CCCC[C@H]2C1)N1CC2(CCCO2)C1	628789248	ZSCQSHAFMSSHON-SOUVJXGZSA-N	277.408	2.984	0	50	CFAA	
CC(=O)N(C[C@H]1CCCN1Cc1ccc(C)o1)C1CC1	275789463	SFNNBYJZIMINJX-OAHLLOKOSA-N	276.380	2.563	0	50	CFAA	
CC(C)c1ccc(C2(O)CCC(NC[C@H](C)O)CC2)cc1	170073300	IWZAXRLCNBWIJF-NNGSBXSVSA-N	291.435	2.911	0	50	CFAA	
Cc1cc(N[C@@H](CO)c2ccco2)ncc1Br	170055122	KUOSGIUJJDZFRG-JTQLQIEISA-N	297.152	2.891	0	50	CFAA	
COc1c(C)cc(CN[C@@H](CCSC)C(=O)O)cc1C	170612778	MUCIEHDSPZUAQO-ZDUSSCGKSA-N	297.420	2.608	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCc3ccccc3C2)c(C)[nH]1	170605372	JBVGKSBLYPVSHI-HNNXBMFYSA-N	268.360	2.919	0	50	CFAA	
CCCCO[C@@H]1C[C@H](NC(=O)c2snnc2C)C1(C)C	190551254	OETQDHAEUIPDDD-WDEREUQCSA-N	297.424	2.560	0	50	CFAA	
Cc1ccc(CN(C)[C@H](Cc2ccccc2)C(=O)O)nc1	652473653	HIRCAYRHEPTFIO-MRXNPFEDSA-N	284.359	2.518	0	50	CFAA	
CCOCC1(C(=O)N2CC(C)(C)[C@@H]2c2ccncc2)CC1	567504291	IVAAMTHHYJNACS-AWEZNQCLSA-N	288.391	2.808	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)N1CCC2(CCC2)CC1	585081883	UHDQFKNLDFZBHG-UHFFFAOYSA-N	262.357	2.825	0	50	CFAA	
CCn1ccc(CN2CCC[C@@](CO)(C(C)C)C2)c1	1615584310	LTSBNZAAXUECIH-MRXNPFEDSA-N	264.413	2.739	0	50	CFAA	
CCc1c(C)noc1NC(=O)[C@@H]1CCOC(C)(C)C1	1529118980	QWZSYFDNDLVCRV-SNVBAGLBSA-N	266.341	2.689	0	50	CFAA	
Cc1cc(F)ccc1C(=O)N[C@@H](CC(=O)O)CC(C)C	223468620	JKOVGGXSWMAVFV-GFCCVEGCSA-N	281.327	2.753	0	50	CFAA	
C[C@@H](Cc1ccsc1)Nc1ncc(F)c(N(C)C)n1	1704312989	DCGPPNUKSWDNRQ-VIFPVBQESA-N	280.372	2.786	0	50	CFAA	
C[C@@H]1Cc2cc(-n3ccnc3-c3cncnc3)ccc2O1	1772818739	KIGUQPNCSVOEBA-LLVKDONJSA-N	278.315	2.653	0	50	CFAA	
C[C@H]1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1	5687084	BFMZVAGSDKNEJI-LURJTMIESA-N	266.391	2.782	0	50	CFAA	
O=C(O)[C@H](C[C@H]1Cc2ccccc2N1)C(F)(F)F	12958056	REOULSYTKDTIJQ-BDAKNGLRSA-N	259.227	2.676	0	50	CFAA	
O=c1nc(-c2ccccc2)[nH]c(O)c1-c1ccccc1	12958930	XYXQJMOZTJTMBV-UHFFFAOYSA-N	264.284	2.810	0	50	CFAA	
Oc1n[nH]c(Cn2ccnc2-c2cccc3ccccc23)n1	1857666852	ADYNEABIFZFCMQ-UHFFFAOYSA-N	291.314	2.575	0	50	CFAA	
NNC(=S)Nc1ccc(Oc2ccccc2)cc1	156330	KIHDOYIABVFNJO-UHFFFAOYSA-N	259.334	2.639	0	50	CFAA	in-vitro
CC1CCN(C[C@H](O)COC[C@H]2C[C@H]3CC[C@H]2C3)CC1	105606578	DYKNSGQNEZHYSO-NXOAAHMSSA-N	281.440	2.532	0	50	CFAA	
CO[C@H](C)CNC(=O)N[C@@H](C)c1c(C)cccc1C	225512928	WGUNNNPLFGFXLW-OLZOCXBDSA-N	264.369	2.699	0	50	CFAA	
C[C@H](CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1	7309579	NIXGJGOHECZDFG-GFCCVEGCSA-N	293.363	2.908	0	50	CFAA	
C=CC(=O)N(C)[C@@H]1C[C@H](Oc2ccccc2)C1(C)C	863971107	FLTPLTWVYBIAGA-KGLIPLIRSA-N	259.349	2.877	0	50	CFAA	
CCN(CC1CCC1)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	1875293658	YHWVPJSYZJWBNT-WDEREUQCSA-N	291.395	2.694	0	50	CFAA	
Cc1c(CN[C@H](C)c2ncnn2C)oc2ccccc12	1875285624	UCGBXBZYRGNMBZ-LLVKDONJSA-N	270.336	2.721	0	50	CFAA	
c1cc(OC[C@@H]2C[N@@]2CC2CC2)c2ccncc2c1	1875378912	KXXMSWOXJAZVRX-KBXCAEBGSA-N	254.333	2.708	0	50	CFAA	
COc1ccc(-c2noc([C@H](C)Cn3ccnc3)n2)cc1	1775990086	JCXGYPVDNKEZKL-LLVKDONJSA-N	284.319	2.745	0	50	CFAA	
CCNc1ccnc(-c2c(OC)cccc2OC)n1	97759224	OKMLFUOOJGMWMG-UHFFFAOYSA-N	259.309	2.593	0	50	CFAA	
CC1(C)CCC[C@@H]1C(=O)N1CCC(c2cn[nH]c2)CC1	375366269	BRRAFVSPPGPGQR-CQSZACIVSA-N	275.396	2.942	0	50	CFAA	
COc1cc(C=O)ccc1OC(=O)NC1CCCCC1	2299912162	AEXWTEFNTZNVAX-UHFFFAOYSA-N	277.320	2.929	0	50	CFAA	
CC1(C)CN([C@H]2CCN(Cc3cc(C4CCC4)n[nH]3)C2)C1	2325792157	GZJKZRZDLXEAFY-HNNXBMFYSA-N	288.439	2.593	0	50	CFAA	
COc1cc(N)cnc1-c1ccc2c(c1)nc(C)n2C	2325868843	MXTRVUNJKXWCNJ-UHFFFAOYSA-N	268.320	2.535	0	50	CFAA	
CSc1cnn(Cc2ccccc2)c(=O)c1SC	209873	FOHALHRIIQMVHT-UHFFFAOYSA-N	278.402	2.735	0	50	CFAA	
O=Cc1cn(CC(=O)NCc2cccs2)c2ccccc12	313199	VUSDMGIJXQQBKJ-UHFFFAOYSA-N	298.367	2.832	0	50	CFAA	
Cc1ccc2[nH]c(C)c(Br)c(=O)c2c1	468745	VZXYQIVFTWUMNT-UHFFFAOYSA-N	252.111	2.907	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)Nc1nnc(C)s1	475972	BJTKFBKYEVOMGH-NSHDSACASA-N	277.349	2.643	0	50	CFAA	
Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@H]21)OCO4	1620280	HUKSJTUUSUGIDC-MEDUHNTESA-N	284.267	2.731	0	50	CFAA	endogenous,in-man
CCOC(=O)CSc1ncnc2sc(C)cc12	4488355	IWNAFGQRMCYIMP-UHFFFAOYSA-N	268.363	2.655	0	50	CFAA	
O=C(NCCCN1CCCC1)c1ccccc1Cl	4535264	RYGUDLZNQATXQT-UHFFFAOYSA-N	266.772	2.556	0	50	CFAA	
Cc1cccc(C)c1OC[C@H](O)CN1CCC(C)CC1	4951777	LZUPKLFREZDRNA-MRXNPFEDSA-N	277.408	2.775	0	50	CFAA	
Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2ccoc2)c1	55327483	VMPGOEDGSFXEDL-ZDUSSCGKSA-N	273.332	2.980	0	50	CFAA	
CCC1(CC)C[C@H]1CNC(=O)Nc1nc(C)ns1	55107795	IJIRVNHPVQUGGS-VIFPVBQESA-N	268.386	2.794	0	50	CFAA	
Fc1ccccc1Cn1nnc(-c2ccccc2)n1	444541	ZQMBSTBGGFVQQD-UHFFFAOYSA-N	254.268	2.528	0	50	CFAA	
C[C@@H]1CN[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C	22113755	JCGKNAFPLNQLDQ-TZMCWYRMSA-N	276.380	2.957	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)Nc1ncc(C(C)(C)C)s1	415225769	VALLGGCOPBPVQN-JTQLQIEISA-N	296.440	2.656	0	50	CFAA	
CCC[C@]1(NC(=O)c2cccc3c2CCC3)CCOC1	342617041	OVOYONHNDGLSLI-KRWDZBQOSA-N	273.376	2.864	0	50	CFAA	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1	3306719	FVKHHSDBUUKYQB-SNVBAGLBSA-N	289.347	2.918	0	50	CFAA	
CN(C)c1ccc(CN2CCC[C@@H]2c2ccccn2)cn1	67757080	FVGDFAQHWSCMIT-MRXNPFEDSA-N	282.391	2.880	0	50	CFAA	
CN1CCC(NCCc2nc3ccccc3s2)CC1	20128065	CMDNGYYHVYPMFU-UHFFFAOYSA-N	275.421	2.523	0	50	CFAA	
Cc1csc(=O)n1CC(=O)c1cccc(OC(F)F)c1	348129473	GNDQZIDMEGVTMN-UHFFFAOYSA-N	299.298	2.703	0	50	CFAA	
COc1cc2c(cc1F)CN(Cc1nnc(C)s1)CC2	348792332	KZALNHJVNVDRMH-UHFFFAOYSA-N	293.367	2.553	0	50	CFAA	
CC(=O)c1ccccc1-c1nc(CC2CCN(C)CC2)no1	67878359	PGLPWDCCDZCRDB-UHFFFAOYSA-N	299.374	2.824	0	50	CFAA	
CC(C)(O)C(=O)N1CC[C@H](Cc2ccc(C(F)F)cc2)C1	328587591	CNOLETCYLYEUAY-GFCCVEGCSA-N	297.345	2.786	0	50	CFAA	
Cc1cc(C)n(-c2ccccc2Cl)c(=O)c1C(=O)O	33652	FAGBDUAURZMPTI-UHFFFAOYSA-N	277.707	2.806	0	50	CFAA	
COc1ccccc1CNC(=O)c1ccccc1F	299705	GJSMGBODOGEUJN-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(F)cc2)C1	34781552	CFBUTNFXRFULBP-CYBMUJFWSA-N	280.343	2.707	0	50	CFAA	
CCOCCOc1cccc(-n2ccnc2-c2c[nH]cn2)c1	77458645	XSQZZJNYHHYIIW-UHFFFAOYSA-N	298.346	2.678	0	50	CFAA	
C[C@@H]1CCCN1C(=O)COc1ccc2c(c1)CCCC2	123736317	VYEYEISHUBTXJI-CYBMUJFWSA-N	273.376	2.955	0	50	CFAA	
Cc1cccc2nnc(-c3cnc(C(C)C)nc3)n12	32578144	ZFNKYOAIZDDINP-UHFFFAOYSA-N	253.309	2.618	0	50	CFAA	
COc1ccc(Cn2cc(NC(=O)[C@@H]3C[C@@H]3C)cn2)cc1	253416756	RVDPUUJNLIJHLA-XHDPSFHLSA-N	285.347	2.535	0	50	CFAA	
Cn1ccc(CN[C@H]2CC[C@H](c3cccc(F)c3)C2)n1	253428672	KJNRBWPVNPBNGQ-ZFWWWQNUSA-N	273.355	2.985	0	50	CFAA	
Cn1cccc1C(=O)N1CC[C@@H](c2ccccc2F)C1	77299267	YDMJEJOLQUAFLQ-GFCCVEGCSA-N	272.323	2.794	0	50	CFAA	
CCOC[C@H]1CCCN(C(=O)Nc2ccc(C)nc2C)C1	152170412	JZULHOZWYCJBTD-AWEZNQCLSA-N	291.395	2.979	0	50	CFAA	
CC[C@@H](NC(=O)c1ccn(C(F)F)n1)c1cccc(C)n1	218790979	LJDFLUDBIRVIFR-SNVBAGLBSA-N	294.305	2.863	0	50	CFAA	
CCCn1ccnc1CN1CC(c2nc3ccccc3[nH]2)C1	215703146	JFDDNOFVLJOJJB-UHFFFAOYSA-N	295.390	2.769	0	50	CFAA	
CC[C@@]1(O)CCCN(c2nc(C)cc(C3CCC3)n2)C1	71479419	YTEOWSXGRBOJSA-MRXNPFEDSA-N	275.396	2.794	0	50	CFAA	
C[C@@H]1OCC[C@]12CN([C@H](C)c1ccccc1)CCO2	280348907	IEGMFNHXAZMZLV-YCPHGPKFSA-N	261.365	2.627	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N1CC[C@H](N)C[C@H]1C	237466000	RVELEAURWSOQLH-QSKJXDJHSA-N	276.355	2.567	0	50	CFAA	
CC(C)(C)OC(=O)c1cccc(Br)n1	82207514	FMFVWFOLGYTRBX-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	
Cc1nc2ccccc2n1Cc1noc(-c2cccnc2)n1	41146295	IFZFBGQVWPMHHX-UHFFFAOYSA-N	291.314	2.838	0	50	CFAA	
CCn1ccnc1CN(C)C(=O)[C@H]1CCc2ccccc2C1	221341515	TUNQEPINAIBVHH-INIZCTEOSA-N	297.402	2.667	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)CCC(F)(F)F	220291419	HTMUDWMQFGLENI-UHFFFAOYSA-N	260.259	2.691	0	50	CFAA	
CCCCN(CCCC)C(=O)c1cc(=O)cc(C)[nH]1	426443139	ZYTQIFPHNRVSNN-UHFFFAOYSA-N	264.369	2.726	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N[C@@H](C)c2nc(C)c[nH]2)c1	222445540	HOVFIMLKGOJQJV-ZDUSSCGKSA-N	271.364	2.755	0	50	CFAA	
COc1nc(-c2cccc([C@H](C)N3CCCC3)c2)nn1C	426410428	FMELDPTVMWWVEQ-LBPRGKRZSA-N	286.379	2.648	0	50	CFAA	
CC(C)c1nc(CN2CCO[C@@H]3CCCC[C@H]32)co1	97527205	NNZSIQRRBUMVKG-ZIAGYGMSSA-N	264.369	2.941	0	50	CFAA	
CCCn1cc(C(=O)NCCCC[C@H]2CCCO2)c(C)n1	91602621	XGDRHWAWUURYCO-AWEZNQCLSA-N	293.411	2.681	0	50	CFAA	
CCc1cc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)on1	97213108	FUWQCLMCLVDXIO-GRYCIOLGSA-N	260.337	2.569	0	50	CFAA	
c1cc(NC[C@H]2CCN(C3CCCCC3)C2)ncn1	91535066	HVNNLFREMGZNPY-CYBMUJFWSA-N	260.385	2.543	0	50	CFAA	
Cn1c(-c2nc([C@H]3CCOC3)no2)cc2cc(F)ccc21	96153114	AHYXSAQDWVXDPF-VIFPVBQESA-N	287.294	2.871	0	50	CFAA	
C[C@H](CS(=O)(=O)N1C[C@H]2CC[C@H]1C2)c1ccccc1	343066432	GTASVTYBSPJZDT-IPYPFGDCSA-N	279.405	2.604	0	50	CFAA	
CC(C)n1ccc2c(OCC(=O)Nc3cc[nH]n3)cccc21	252488688	IWZLUAKLBLXDGE-UHFFFAOYSA-N	298.346	2.963	0	50	CFAA	
CC(C)c1nc(Cc2nnc([C@@H]3CCOC3)o2)cs1	299740476	AZKJTEOWLJFTHQ-SECBINFHSA-N	279.365	2.744	0	50	CFAA	
NCc1ccc(F)c(Br)c1Br	263622968	CLVAANFXTQZOFG-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CC[C@H](C(=O)N1CCC(C2(O)CC2)CC1)c1ccccc1	652668998	RTZHUHZBSULPDI-INIZCTEOSA-N	287.403	2.944	0	50	CFAA	
COC(=O)c1cncc(-c2ccnc(C(F)F)c2)c1	725273593	NGRMNGNXHXWXOJ-UHFFFAOYSA-N	264.231	2.868	0	50	CFAA	
O=C(C[C@H]1C=CCC1)NCc1cc(-c2cccnc2)no1	584898765	SJGRBLZPHFBMLS-LBPRGKRZSA-N	283.331	2.709	0	50	CFAA	
CN1CC[C@](C)(c2ncnn2-c2ccccc2Cl)C1	670459142	DLXODVDKSJWPRX-AWEZNQCLSA-N	276.771	2.514	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC(=O)[C@H]1C[C@H]1c1ccco1	408473786	YLPIRFVBNGTZNV-GUIRCDHDSA-N	277.364	2.560	0	50	CFAA	
Cc1cc(N2CCC[C@](C)(c3ccccc3)C2)nc(N)n1	733304454	YXCDOYCFGRKMJV-KRWDZBQOSA-N	282.391	2.925	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@@H](NC[C@@H]2CC=CCC2)CCO1	275546140	MYCBSLHABNYDTK-YCPHGPKFSA-N	275.396	2.586	0	50	CFAA	
C[C@@H](c1nc(Cc2nncn2-c2ccccc2)no1)C1CC1	277986182	HQMIDUNKBJSCFN-LLVKDONJSA-N	295.346	2.755	0	50	CFAA	
c1ccc2c(c1)CC[C@@H]2Cc1nc([C@H]2CCCN2)no1	647149710	QDHCWYGNJBDYRI-TZMCWYRMSA-N	269.348	2.767	0	50	CFAA	
Cc1ccc(NS(=O)(=O)Cc2c(F)cccc2F)cn1	194616868	IBNUTBUJGSYPRV-UHFFFAOYSA-N	298.314	2.610	0	50	CFAA	
CCCN(Cc1ccc(C(=O)O)cn1)C[C@H]1CCCCO1	568061674	NIDSBDQQHLECJU-OAHLLOKOSA-N	292.379	2.561	0	50	CFAA	
COCC1CC(NC(=N)N2CCC[C@@H]2c2ccsc2)C1	1614974077	JQJWIOFNHFKOIA-UXUKBGGZSA-N	293.436	2.834	0	50	CFAA	
CC(=O)c1c(C)cc(C)c(Cn2nnnc2C2CC2)c1C	1616034114	XPOVBMOGSCSURD-UHFFFAOYSA-N	284.363	2.727	0	50	CFAA	
Clc1cncc(OC[C@@H]2CC3CCN2CC3)c1	1857687637	XLRGVJJXXJQNMP-LBPRGKRZSA-N	252.745	2.598	0	50	CFAA	
C/C=C/COC(=O)Nc1ccc(C(=O)OCC)cc1	2172873	HPOSLWOOWIQRBF-HWKANZROSA-N	263.293	2.988	0	50	CFAA	
O=S(=O)(/C=C/c1ccccc1)NNc1ccccc1	434261	TUFKXYZPXHCGME-VAWYXSNFSA-N	274.345	2.604	0	50	CFAA	
Oc1cc(Br)ccc1Br	5749389	GUXWVUVLXIJHQF-UHFFFAOYSA-N	251.905	2.917	0	50	CFAA	in-vitro
Clc1ncnc2c1CCN(Cc1ccccc1)C2	21987933	ZUDXEFPMOWJJQK-UHFFFAOYSA-N	259.740	2.688	0	50	CFAA	in-vitro
NC(=O)c1ccc(NC(=O)Cc2ccccc2Cl)cc1	5636717	XTLAXXLZDGYJMO-UHFFFAOYSA-N	288.734	2.620	0	50	CFAA	
CN(Cc1cc(=O)n2ccsc2n1)C1CCCCC1	6226804	DZIVXOIOFMFHLM-UHFFFAOYSA-N	277.393	2.521	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1	5059771	ZVFIBFRTHAJKOA-NSHDSACASA-N	285.299	2.791	0	50	CFAA	
CC[C@H](NC(=O)CCC(=O)O)c1ccc2c(c1)CCCC2	11847625	XVVLHZFBRNTYJW-HNNXBMFYSA-N	289.375	2.998	0	50	CFAA	
CCCC(=O)Nc1cccc(C(=O)N[C@@H](C)CC)c1	12404192	FGYJFPTXAQHSQI-NSHDSACASA-N	262.353	2.954	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc2c(c1)OCO2	13327190	SXPHWHLQJYQILA-UHFFFAOYSA-N	274.276	2.526	0	50	CFAA	
O=c1c2[nH]ccc2ncn1CCCn1ccc2ccccc21	1857731967	WAXIJZUPNISPJX-UHFFFAOYSA-N	292.342	2.770	0	50	CFAA	
Cc1nccc(CCC(=O)N2CC3(CCC3)[C@H]2C(C)C)n1	359183971	AYXBYWWRXUPTIT-MRXNPFEDSA-N	287.407	2.755	0	50	CFAA	
CC(C)c1ccccc1CNC(=O)C1=C[S@@](=O)CCC1	1875283394	QZILCXYZGVSTBJ-FQEVSTJZSA-N	291.416	2.853	0	50	CFAA	
Cn1c(C(C)(C)NCc2cccnc2O)nc2ccccc21	1875284801	NKAVSISDERLIKO-UHFFFAOYSA-N	296.374	2.699	0	50	CFAA	
Cc1cc([C@H]2CCCN2C(=O)c2cc3n(c2)CCC3)on1	1875310280	LHDNRXYUEGUFHX-CQSZACIVSA-N	285.347	2.708	0	50	CFAA	
O=C(Nc1ccnn1C1CCC1)[C@@H]1C[C@H]1c1ccco1	890366109	RFKRGZKCWGREBB-VXGBXAGGSA-N	271.320	2.943	0	50	CFAA	
CC(C)(C)OC(=O)Nc1c[nH]nc1[C@@H]1CCCCN1	1772794905	FKYCZXSBUFEAIG-VIFPVBQESA-N	266.345	2.571	0	50	CFAA	
CCOc1ccccc1OCCN1C[C@@H](C)O[C@H](C)C1	20118302	LOLAJLMRGHPMMS-ZIAGYGMSSA-N	279.380	2.573	0	50	CFAA	
CC(C)NCc1cn(Cc2cccc(F)c2Cl)nn1	166833756	BNVRJZBPJNURTC-UHFFFAOYSA-N	282.750	2.617	0	50	CFAA	
CN1CCC[C@H]1CCOc1cccc(CNC2CC2)c1	299795599	LLIHFGDVKDWWIN-INIZCTEOSA-N	274.408	2.802	0	50	CFAA	
CC(=O)c1ccnc(N(C)[C@H](C)c2ccccn2)c1	408523140	PEZLXCFBYDHPAA-LLVKDONJSA-N	255.321	2.877	0	50	CFAA	
CC1(NC(=O)CC2CCNCC2)CCCCCC1	584886304	VQTKAQVOLZWCGX-UHFFFAOYSA-N	252.402	2.605	0	50	CFAA	
CC[C@@H](C)NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C	28974	XFQBLARUZHOXDO-ZCFIWIBFSA-N	297.708	2.778	0	50	CFAA	
CN(C)c1ccc([C@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1	92769	OCOKRJHSLFKSCE-CYBMUJFWSA-N	289.375	2.972	0	50	CFAA	
Cc1ccc2c(c1)NC(=O)[C@@](Cl)(C(F)(F)F)O2	2192489	PAOUAXDTRKXKSC-VIFPVBQESA-N	265.618	2.823	0	50	CFAA	
CC(C)n1ncc(-c2cnc3cnn(C)c3c2)c1F	2325777859	KJKFDURKIXGUTK-UHFFFAOYSA-N	259.288	2.552	0	50	CFAA	
O[C@@H](CNCc1ccc2c(c1)CCCC2)c1ccoc1	2325797336	COPAINRTJSXJIC-KRWDZBQOSA-N	271.360	2.982	0	50	CFAA	
O=C(NCCCCCC1CC1)C12CCC(CC1)O2	2325797437	WNSUPZCQGRBHGO-UHFFFAOYSA-N	251.370	2.785	0	50	CFAA	
Cn1nc(-c2ccnn2CC2CC2)cc1-c1ccc(F)cn1	2325798252	ZOYXOTHAZMRIDS-UHFFFAOYSA-N	297.337	2.895	0	50	CFAA	
c1ccc2c(NC3CC3)nc(N3CCCC3)nc2c1	249511	TXPVUFMVGAGXCP-UHFFFAOYSA-N	254.337	2.804	0	50	CFAA	
CN(Cc1ccccc1)C(=S)NC(=O)c1cccs1	359042	POBCTGOSZCHTDV-UHFFFAOYSA-N	290.413	2.895	0	50	CFAA	
COc1ccc(C(=O)c2ccc(NC(C)=O)cc2)c(OC)c1	389938	YVXLJOQAWYRZMR-UHFFFAOYSA-N	299.326	2.893	0	50	CFAA	
CCCC(=O)Nc1ccc(-c2nn3cnnc3s2)cc1	558317	NVVYUWIBXLYRMC-UHFFFAOYSA-N	287.348	2.591	0	50	CFAA	
O=C(NCc1ccccc1Cl)C(=O)Nc1ccccc1	2994253	VUDCVVQDZUHJHI-UHFFFAOYSA-N	288.734	2.595	0	50	CFAA	
CCCOc1cccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)c1	2356153752	TUGKKWZTNQRRHF-UHFFFAOYSA-N	284.319	2.933	0	50	CFAA	
C[C@@H]1COC[C@H](C)[C@H]1NCCCNc1ccccc1	863984688	YWIIPGKRHGVCRC-FOLVSLTJSA-N	262.397	2.749	0	50	CFAA	
CC1(C)C[C@H](N2N=C(c3ccccc3)CC2=O)CCO1	4867095	DNKYSMUELKMFQG-CYBMUJFWSA-N	272.348	2.581	0	50	CFAA	
O=C1C[C@H](c2cccc(O)c2)c2cc3c(cc2N1)OCCO3	4910990	ZNVSCNVZNIDGMP-GFCCVEGCSA-N	297.310	2.638	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)/C=C/c2ccc(Cl)s2)C1	328596365	JSOUXMZJVOEGJR-OKPNEXGHSA-N	298.839	2.873	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(Br)o2)C[C@@H](C)O1	23114866	HNISKVSBFSTSEK-RKDXNWHRSA-N	274.158	2.651	0	50	CFAA	
O=C(O)Cc1nnn(-c2ccccc2)c1-c1ccccc1	62263522	QCEVJEHMLDUGLO-UHFFFAOYSA-N	279.299	2.561	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)Cc1ncccc1C(=O)O	65434204	GEPTWSNBNIQGAS-HNNXBMFYSA-N	285.347	2.758	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccc(C)s2)cc1	20541775	RHGBVNSEARYXGR-UHFFFAOYSA-N	275.373	2.924	0	50	CFAA	
Cc1ccc(-c2cccc3c2O[C@@H](CN)C3)nc1C	67982482	ZWSPZHHLMOCPPP-CYBMUJFWSA-N	254.333	2.628	0	50	CFAA	
Cc1ccnc(-n2nccc2NC(=O)[C@H]2C[C@H]2C2CC2)c1	135674614	ZLPGTPOGUOFLNX-STQMWFEESA-N	282.347	2.560	0	50	CFAA	
CC(C)(O)COc1ccc(NC(=O)C2CCCC2)cc1	330820048	MYFQGLXBJGECPQ-UHFFFAOYSA-N	277.364	2.965	0	50	CFAA	
Cc1ccccc1[C@H]1CN(CCCC(=O)O)[C@H](C)CO1	173830058	MRTKJPYNEPNDJV-UKRRQHHQSA-N	277.364	2.622	0	50	CFAA	
COc1ccc(-c2nc(-c3ccccn3)no2)c(OC)c1	466928	MKWFBRGHOUEMFC-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
CCn1cc(Cl)c(C(=O)N2CCCC[C@H]2C)n1	2779561	UIJIEINBJPVKPO-SECBINFHSA-N	255.749	2.571	0	50	CFAA	
C[C@@H](c1nc(C2CC2)no1)n1ccc(C(F)(F)F)n1	174128155	JQCWPFACZYXAJK-LURJTMIESA-N	272.230	2.772	0	50	CFAA	
COc1ccccc1OC1CCN(C[C@H]2CCOC2)CC1	72171679	NPPZQOLYJDIJKQ-CQSZACIVSA-N	291.391	2.575	0	50	CFAA	
Cc1ccc(-n2cc(CN3CCC[C@H]3C(=O)O)cn2)cc1C	219494642	UZCUAZSCQKZJOM-INIZCTEOSA-N	299.374	2.538	0	50	CFAA	
Cc1ccc(C(=O)N2CCC3(CCN3)CC2)c(F)c1Cl	335496159	NSOGJOSAKWAEKM-UHFFFAOYSA-N	296.773	2.756	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2CCn3ccnc3C2)c1	155958046	PAIDBZXKRFOLNP-LLVKDONJSA-N	273.311	2.532	0	50	CFAA	
COc1ccc(C)cc1-c1noc([C@H]2CCCO2)n1	32541494	JVJIPJAOMJFHDN-GFCCVEGCSA-N	260.293	2.905	0	50	CFAA	
COCCN1C[C@H](Cc2ccc3cc(O)ccc3c2)CC1=O	219376287	HAGYECCDTCBIFV-CQSZACIVSA-N	299.370	2.583	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2cc(C)c(F)cc2Cl)C1	133185283	RNAWJOLGMPLSJF-JTQLQIEISA-N	284.762	2.612	0	50	CFAA	
OC1(c2ccc(-c3cccc4ccnn34)cc2)CCNCC1	72147202	QYHDRFYYKUPNMJ-UHFFFAOYSA-N	293.370	2.572	0	50	CFAA	
CC[C@](CNC(=O)C1CC=CC1)(C(=O)O)c1ccccc1	262908598	DMNNWQIJIWPZSH-QGZVFWFLSA-N	287.359	2.501	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@H]1C[C@H]1Cc1ccccc1	263290189	VPJGZRVQSFWESN-SJORKVTESA-N	286.419	2.514	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1F)NCc1ccncc1	71385450	NMZJKXCZRRRILI-UHFFFAOYSA-N	278.714	2.733	0	50	CFAA	
C1COC2(C1)CC1(CCCO1)CC1(CCCO1)C2	43199178	KRHVLVXYLKVUML-UHFFFAOYSA-N	252.354	2.818	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCc2ccccc2[C@H]1O	44831041	RLWZMXCQUSZXSY-QWHCGFSZSA-N	263.337	2.560	0	50	CFAA	
O=C(c1ccccc1-c1cncnc1)N1C[C@H]2CC[C@H]1C2	136214524	BHZMBBUHQQSOMX-JSGCOSHPSA-N	279.343	2.768	0	50	CFAA	
COc1ccc(C)cc1CCN[C@@H]1CCCc2c1cnn2C	178420492	IWXKSMFEASGSAL-MRXNPFEDSA-N	299.418	2.947	0	50	CFAA	
COC(=O)c1csc(NCc2ccc(F)cc2)n1	83483551	LUKMNKDALLXEDZ-UHFFFAOYSA-N	266.297	2.681	0	50	CFAA	
CC(C)(C)OC(=O)NC1C[C@@H]2CCC[C@H](C1)C2=O	225504021	MHGWZMBGGLQNFX-ZACCUICWSA-N	253.342	2.659	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CC[C@@](C)(C(=O)O)C2)cc1	237692710	KWQGXXZWUYIBAZ-QGZVFWFLSA-N	289.375	2.641	0	50	CFAA	
COCCN(Cc1ccccc1F)C(=O)[C@H]1CC1(C)C	97636642	ONJKBZUHPSMDDI-CYBMUJFWSA-N	279.355	2.847	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1n[nH]c(C2CC2)n1	534647815	AXPVVHUUFXCPPY-UHFFFAOYSA-N	259.309	2.675	0	50	CFAA	
O=C(NC[C@H](C(=O)O)C1CCCCC1)c1cccc(F)c1	630262739	PWJTWEHJOPIORJ-AWEZNQCLSA-N	293.338	2.837	0	50	CFAA	
CNC(=O)C[C@H]1CCN(Cc2ccc(CC(C)C)s2)C1	670472800	KPHDTTONCJWXSC-CYBMUJFWSA-N	294.464	2.905	0	50	CFAA	
O=C(Cc1ncc[nH]1)N1CCCC[C@H]1c1ccccc1	1296047790	PGLWVQCMFYLRST-AWEZNQCLSA-N	269.348	2.706	0	50	CFAA	
Cc1ccc(CN(C=O)Cc2c(Cl)c(C)nn2C)cc1	1875324778	AOMFQMFCENWKAR-UHFFFAOYSA-N	291.782	2.849	0	50	CFAA	
O=C(O)C[C@H](O)CN1CCC[C@H]1c1cccc2ccccc12	1775999437	TUPGQNCMJYSVCP-YOEHRIQHSA-N	299.370	2.812	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1nc2c(s1)C[C@H](C)CC2	1775997876	TWZJYWMWVIVOGP-BDAKNGLRSA-N	250.367	2.631	0	50	CFAA	
CCCn1cc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c(C)n1	1565516356	GXSWEKLQECNAQD-ZBFHGGJFSA-N	283.375	2.887	0	50	CFAA	
Cc1nc(C(C)(C)NC(=O)[C@H](C)c2ccccc2)no1	272959734	OPRFQXSKXNLIAI-SNVBAGLBSA-N	273.336	2.533	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNCc1ccc2cn[nH]c2c1	275342576	RYVKIZDTFMFEKR-GDBMZVCRSA-N	273.380	2.714	0	50	CFAA	
Cc1nc2c(n1[C@@H]1CCN(Cc3cccn3C)C1)CCCC2	275687376	QRECVASLLBUCMB-MRXNPFEDSA-N	298.434	2.856	0	50	CFAA	
CCCCn1nccc1NC(=O)N[C@@H](C)c1ccccn1	170599926	QPCDJBLVXCHDJO-LBPRGKRZSA-N	287.367	2.961	0	50	CFAA	
CCC1(CC)CCCN(C(=O)c2ccnnc2)CC1	170605682	PKPWURBQLUVKGC-UHFFFAOYSA-N	261.369	2.909	0	50	CFAA	
Cc1cccc([C@H](C)CNC(=O)NC[C@@H]2CC[C@H](O)C2)c1	190833552	CQFRWMCYSOKCAE-FMKPAKJESA-N	290.407	2.559	0	50	CFAA	
CC[C@H](Nc1cccc([C@H](C)OC)c1)C(=O)OC	192844535	ZEQBWQVMWOMEFI-GWCFXTLKSA-N	251.326	2.758	0	50	CFAA	
Cc1nc(NCc2sccc2Br)n(C)n1	195565816	NAWBRMCNNJIPIN-UHFFFAOYSA-N	287.186	2.560	0	50	CFAA	
c1cc(C2(c3noc(CC4CC4)n3)CCC2)ccn1	656033890	DYETUKVMNJCFBD-UHFFFAOYSA-N	255.321	2.887	0	50	CFAA	
CCc1noc(C)c1CN(C)Cc1cc(C(=O)O)c(C)o1	578995132	AWXVGRJIVBLDSG-UHFFFAOYSA-N	292.335	2.777	0	50	CFAA	
Oc1nc2ccccc2cc1CN1CC[C@H](O)CC12CCC2	579939942	JOLVDCFWLGVHAD-HNNXBMFYSA-N	298.386	2.820	0	50	CFAA	
O=C(CCc1nc2cnccc2[nH]1)N1C[C@H]2CCCC[C@@H]2C1	583184269	DBHYBNOQDBDONW-CHWSQXEVSA-N	298.390	2.539	0	50	CFAA	
Cc1ccc2sc(CNS(=O)(=O)C3(C)CC3)nc2c1	585135221	REOUHCSKVDADIK-UHFFFAOYSA-N	296.417	2.577	0	50	CFAA	
Cc1cc(NC(=O)c2cnc(C)nc2)n([C@@H](C)C2CC2)n1	1529134321	VRZQZWWJGXRJRT-JTQLQIEISA-N	285.351	2.513	0	50	CFAA	
CCN(CC)CCCNc1ncnc2oc(C)c(C)c12	5351210	IBGOSAVCJQZGMZ-UHFFFAOYSA-N	276.384	2.983	0	50	CFAA	
COc1ccc(C(=O)N2CCCC2)cc1Br	5745044	ILNQNLHMKGMZNB-UHFFFAOYSA-N	284.153	2.694	0	50	CFAA	
C[C@H]1CN(CCCCOc2ccc(C=O)cc2)C[C@@H](C)O1	16489004	YEPWQSPGZBBRCM-GASCZTMLSA-N	291.391	2.767	0	50	CFAA	
O=C(c1ncc[nH]1)N1CC[C@H](c2cccc(Cl)c2)C1	615287973	DVUMGJVVOCKJOL-NSHDSACASA-N	275.739	2.693	0	50	CFAA	
O=C(O)c1ccc(CNc2ccccc2C(=O)O)cc1	4078869	ZBLMLBVBDDPFPY-UHFFFAOYSA-N	271.272	2.695	0	50	CFAA	
CC(C)c1noc(NCc2ccc3c(c2)OCCO3)n1	264625839	JNEQJDRRZCDDJD-UHFFFAOYSA-N	275.308	2.576	0	50	CFAA	
CCn1ncc(CNC2(c3ccc(F)cc3)CCCC2)n1	838921308	DVKUOVFMKVAAGT-UHFFFAOYSA-N	288.370	2.996	0	50	CFAA	
C[C@@H](CCc1ccccc1)NC(=O)c1ccncc1	376363	CBPRKBMQWQZDBB-ZDUSSCGKSA-N	254.333	2.833	0	50	CFAA	
CC(C)c1nc(CN2CCc3cc(F)ccc3C2)no1	119047967	SYBQOVDTXOZXOP-UHFFFAOYSA-N	275.327	2.890	0	50	CFAA	
CC[C@H](C)[C@H](NC(=O)N(CC)c1ccccc1)C(=O)O	13656522	QGEGEAIGXMISBN-AAEUAGOBSA-N	278.352	2.722	0	50	CFAA	
CC(C)(CO)NC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	13646169	CNQCJENVECAAKF-TWDRJXRQSA-N	279.424	2.870	0	50	CFAA	
c1cc2c(c(-c3cnc4ccccc4n3)c1)CCNC2	71764747	JHHMCSVRYXCQKN-UHFFFAOYSA-N	261.328	2.943	0	50	CFAA	
Cc1ccc(C(=O)NCC2(O)CCC(F)(F)CC2)s1	620330198	LIVCNCYEGCBDNL-UHFFFAOYSA-N	289.347	2.727	0	50	CFAA	
C[C@@]1(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCCOC1	649357668	YHIBUKYZHOEZBD-CQSZACIVSA-N	297.738	2.793	0	50	CFAA	
CC(C)c1cc(CN[C@@H](C)c2nc(C(=O)O)cs2)on1	2325788106	MNIYUNYOUQEUFG-QMMMGPOBSA-N	295.364	2.804	0	50	CFAA	
COc1ccc(-c2cn(-c3cncc(F)c3)nn2)cc1F	2325818293	NQKFWOVBZDYLLK-UHFFFAOYSA-N	288.257	2.616	0	50	CFAA	
Cc1ncc(NC(=O)c2n[nH]c3c(C)cccc23)s1	2325869007	VJJKAFWHMCNFFX-UHFFFAOYSA-N	272.333	2.889	0	50	CFAA	
CC[C@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	40999	GHIYMSVUXQLJSA-YPMHNXCESA-N	282.796	2.682	0	50	CFAA	
Fc1ccc(Cn2nnc(-c3ccccc3)n2)cc1	1163361	VIDAFAVQGIUUNY-UHFFFAOYSA-N	254.268	2.528	0	50	CFAA	
CCCCOc1ccc(CN2CCC(O)CC2)cc1	2479780	MJAKFSZMIISTDI-UHFFFAOYSA-N	263.381	2.822	0	50	CFAA	
COc1ccc(/C=C/C(=O)NCCC(C)C)cc1OC	2753333	IKGDZNIRVSCVLI-SOFGYWHQSA-N	277.364	2.879	0	50	CFAA	
Cc1ccccc1OCCn1c(=O)n(C)c2ccccc21	3210563	BTTCIXNDQRZJOY-UHFFFAOYSA-N	282.343	2.727	0	50	CFAA	
CCCCN(C(=O)CCNC(C)=O)C1CCCCCC1	55199225	XJSJTIGKDINIBM-UHFFFAOYSA-N	282.428	2.864	0	50	CFAA	
Cn1cnc2cc(CN3CCC[C@H](CCO)CC3)ccc21	421394302	GBOWOTAZVDAZNO-AWEZNQCLSA-N	287.407	2.558	0	50	CFAA	
C[C@H](CCN(C)[C@H](C)C[S@@](C)=O)c1ccccc1	230200843	FRANEKMOHVLMRS-HBUWYVDXSA-N	267.438	2.879	0	50	CFAA	
O=C(O)C[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	317079427	NXKMQGFLFCEDLF-XPCVCDNBSA-N	297.354	2.804	0	50	CFAA	
CNC(=O)Cc1ccc(-c2cc(OC)ccc2F)cc1	67804643	KRONVEPPVBJGAY-UHFFFAOYSA-N	273.307	2.790	0	50	CFAA	
Fc1ccc2c(=N[C@@H]3CCCOCC3)[nH]ccc2c1	335485739	YDHWEMWZRFCUGM-CYBMUJFWSA-N	260.312	2.777	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCc2nc3ccccc3[nH]2)n1	67649260	QTBKCYDVPKDUSR-ZDUSSCGKSA-N	297.406	2.597	0	50	CFAA	
Cc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1	39084	PUBJLPSUSJUXNG-UHFFFAOYSA-N	269.663	2.610	0	50	CFAA	
CO[C@@H]1Cc2ccccc2N(C(=O)c2scnc2C)C1	252508509	XOJIOXPSBUEZOQ-GFCCVEGCSA-N	288.372	2.669	0	50	CFAA	
N[C@@H]1CCN(C(=O)c2ccccc2CCc2ccccc2)C1	237923766	LOFWEWYAINDMMS-QGZVFWFLSA-N	294.398	2.645	0	50	CFAA	
N[C@H]1CCN(Cc2cccc(OC3CCCC3)c2)C1	215647242	WOHRPWZNUCJABI-AWEZNQCLSA-N	260.381	2.541	0	50	CFAA	
Ic1cnc2ccccc2c1	34429244	NDQXBRCPYKGVED-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCN(Cc2ccco2)CC1	30823005	RDQOPXDJOXNYMC-UHFFFAOYSA-N	280.368	2.769	0	50	CFAA	
C[C@@H]1CN([C@@H]2CCc3c(Cl)cccc32)C[C@H]1C(=O)O	263372192	VRXYIEOOUUBCQL-GAJTVXKRSA-N	279.767	2.980	0	50	CFAA	
Cc1noc(C)c1C(C)(C)NC(=O)Cc1cccs1	286823506	WOABNSCLFJYXLZ-UHFFFAOYSA-N	278.377	2.947	0	50	CFAA	
CN1C(=O)OC(c2ccccc2)(c2ccccc2)C1=O	71770981	YOVHTKWOUSAXOW-UHFFFAOYSA-N	267.284	2.539	0	50	CFAA	
CC1(C)CN(CCn2cccn2)Cc2ccccc2O1	289142568	YQQPLKXNZZVNAN-UHFFFAOYSA-N	271.364	2.556	0	50	CFAA	
CC(C)(C)N(Cl)S(=O)(=O)Cc1ccccc1	45069350	RNOCOCBGCWSXMS-UHFFFAOYSA-N	261.774	2.771	0	50	CFAA	
COc1cc(C(=O)O)cc(-c2ccc(C(C)=O)cc2)n1	222311186	KHKMRAZTLIHRHS-UHFFFAOYSA-N	271.272	2.658	0	50	CFAA	
COc1ccc(-c2nc(C)cc(C)n2)c(OC)c1OC	426640538	RSGHBMYDZHECLM-UHFFFAOYSA-N	274.320	2.786	0	50	CFAA	
Cc1cccc(-c2cncc(C(=O)N[C@H]3CCOC3)c2)c1	179005759	OFRKKKULYSYOHH-INIZCTEOSA-N	282.343	2.576	0	50	CFAA	
Cc1ccc(F)cc1CN(C)Cc1nnc(C2CC2)n1C	225561207	NFFNOMXPNFAPSQ-UHFFFAOYSA-N	288.370	2.772	0	50	CFAA	
CO[C@H](C)c1ccc(-c2nc(N(C)C)ns2)cc1	426362098	WCLXXBZNTKCERD-SECBINFHSA-N	263.366	2.979	0	50	CFAA	
O=C(c1ccc2nc(-c3ccc(F)cc3)cn2c1)N1CCC1	95367248	BYAXXDNBADFYEZ-UHFFFAOYSA-N	295.317	2.986	0	50	CFAA	
c1ccc([C@@H](Cn2cccn2)Nc2nnc(C3CC3)o2)cc1	91519245	HYXJYGWCVLBKLE-CQSZACIVSA-N	295.346	2.997	0	50	CFAA	
COc1ccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c(F)c1	97632176	WTNMVVLCRUADJR-YOEHRIQHSA-N	293.382	2.961	0	50	CFAA	
CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)c1cc(Cl)c[nH]1	97514402	WUDIWUGLNWBZHO-GFCCVEGCSA-N	294.786	2.709	0	50	CFAA	
CCNC(=O)Nc1ccc(-c2ncc(C)c(N(C)C)n2)cc1	97610026	YDYRMTIPAATJSA-UHFFFAOYSA-N	299.378	2.659	0	50	CFAA	
Clc1ccsc1-c1nc([C@H]2CCOC2)no1	96152371	IPAYJVQXPDVHFV-LURJTMIESA-N	256.714	2.955	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(CC2(CO)CCC2)C1	91476200	COIKBZULARSOSU-QGZVFWFLSA-N	287.403	2.729	0	50	CFAA	
COCCOC(=O)N1CCC[C@](C)(c2ccccc2)C1	91649806	BNQFNBCTADCERP-INIZCTEOSA-N	277.364	2.823	0	50	CFAA	
CC(C)C[C@@]1(CO)CCCN(C[C@H]2CC[C@@H](N)CC2)C1	243901874	BFAOUEIXMYXTJV-BBWFWOEESA-N	282.472	2.625	0	50	CFAA	
c1cncc(-c2noc(CCn3cnc4ccccc43)n2)c1	349875275	COLRBVSLSWUXSZ-UHFFFAOYSA-N	291.314	2.724	0	50	CFAA	
CCCN(Cc1cn2ccc(C)cc2n1)Cc1nccn1C	252482882	DPRBNGPKTNOPSB-UHFFFAOYSA-N	297.406	2.788	0	50	CFAA	
O[C@H]1CCOc2c(NCc3ccncc3)cccc21	184094115	CDWJHZVZMCSRQN-AWEZNQCLSA-N	256.305	2.510	0	50	CFAA	
COC(=O)c1ccc(NCc2c(C)oc3ccccc23)nn1	184128848	WOJXPASBCGASGP-UHFFFAOYSA-N	297.314	2.930	0	50	CFAA	
CCCN(Cc1ncc(C)c(O)c1C)[C@@H]1CCCC[C@H]1O	253536566	VZIJQCDZECNMKI-HZPDHXFCSA-N	292.423	2.920	0	50	CFAA	
CCc1cc(C(=O)NCC[C@@H]2CCCOC2)cs1	534666993	FBHNXUMIEQTUOM-NSHDSACASA-N	267.394	2.857	0	50	CFAA	
CCN(Cc1noc(C2CCC2)n1)Cc1nnc(C)s1	299766684	FUJLQRQINDPZNX-UHFFFAOYSA-N	293.396	2.519	0	50	CFAA	
COCCC(=O)Nc1ccc(NC(=O)C(C)(C)C)c(C)c1	824371964	JVXHNQUZLMPGGO-UHFFFAOYSA-N	292.379	2.955	0	50	CFAA	
Cc1cccc(-n2ncnc2C[C@H]2CCCOC2)c1	584898553	WBUHVUJEADZCRB-CYBMUJFWSA-N	257.337	2.545	0	50	CFAA	
CCCc1cc(CNC(=O)Cc2noc3ccccc23)on1	584892276	LNOXHYSVXHKQLJ-UHFFFAOYSA-N	299.330	2.627	0	50	CFAA	
O[C@@H]1CCCC[C@H]1N1CCC[C@@H](n2cnc3ccccc32)C1	685939713	FSRNLNFGTHULGV-ZTFGCOKTSA-N	299.418	2.977	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NCc1nonc1C)CCCO2	872135281	DJYHFMKYDZJHHW-CYBMUJFWSA-N	273.336	2.690	0	50	CFAA	
Cc1cc(SCn2cccn2)nc(-c2ccccn2)n1	1875288176	QEPQQFZMQBDUAA-UHFFFAOYSA-N	283.360	2.793	0	50	CFAA	
O=C(NCc1ccc2nc[nH]c2c1)N1Cc2ccccc2C1	1875334460	OYCYTUPSDOQGIZ-UHFFFAOYSA-N	292.342	2.788	0	50	CFAA	
Oc1nc2cccc(-c3cnc4cccnc4c3)c2[nH]1	1875326807	NGCLJVJOBQWKPU-UHFFFAOYSA-N	262.272	2.879	0	50	CFAA	
O=C(Nc1cnsc1)[C@@H]1[C@@H]2CCCC(F)(F)[C@H]21	1875312951	UYTBBXSICIGSKE-DJLDLDEBSA-N	258.293	2.763	0	50	CFAA	
c1ccc([C@@H]2CN(Cc3cccc4nonc34)CCO2)cc1	1203136365	NUHZZTCYWCTVIA-INIZCTEOSA-N	295.342	2.796	0	50	CFAA	
O=C(C1CCC1)N1CCN(Cc2ccccc2Cl)CC1	16605790	IERXRQWCCNNSBL-UHFFFAOYSA-N	292.810	2.784	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	169296559	COXGMHOTCMIWCZ-WTTBSCSTSA-N	291.734	2.801	0	50	CFAA	
CCS[C@@H]1CC[C@@]1(O)CNC[C@@H]1CC=CCC1	221674704	SGBFMTMLWVLWFE-MGPQQGTHSA-N	255.427	2.579	0	50	CFAA	
CO[C@H]1CCCC[C@H]1NC(=O)N[C@H]1CCCCC[C@H]1OC	170653591	HIXRXMUDIFTBGX-YJNKXOJESA-N	298.427	2.591	0	50	CFAA	
CC(C)(C)c1ccc(=O)n(Cc2ccncc2Cl)n1	225827789	UEPMYCFUFCVOIU-UHFFFAOYSA-N	277.755	2.638	0	50	CFAA	
Cc1ccc(-n2cccn2)cc1NC(=O)[C@@H]1CCCCO1	190458187	KYSSTEOVLGBABV-HNNXBMFYSA-N	285.347	2.688	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NCC1(N(C)C)CC1	583650785	BCVOJJVMEQLOAQ-UHFFFAOYSA-N	261.369	2.519	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)Nc1cnn2c1NCCC2	1506429228	WIOOSOUCYAWPOP-ZDUSSCGKSA-N	296.374	2.757	0	50	CFAA	
O=C(NC1CCCCC1)C(=S)NC1CCCCC1	5188775	BHHBYQNPCVEMEN-UHFFFAOYSA-N	268.426	2.685	0	50	CFAA	
CCCOc1cc(C)ccc1S(=O)(=O)N1CCCC1	12998428	KPOXGNGCHAUALD-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
C[C@@H]1CCc2sc(C(=O)NC3CCN(C)CC3)cc2C1	16605813	ZKVIGGPZVKIWDJ-LLVKDONJSA-N	292.448	2.697	0	50	CFAA	
C[C@@H]1CN(C2CCSCC2)CCN1c1ccc(F)cn1	1857732723	CVPFNNROOBAWRK-GFCCVEGCSA-N	295.427	2.627	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@@H](N)C[C@H]1C)Cc1cccc(F)c1	408519142	FVACLIGPJJFFEJ-WOSRLPQWSA-N	292.398	2.733	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)C(=O)N1Nc1ccccc1	575442916	IKOTVBAKEPRHIU-AWEZNQCLSA-N	266.300	2.556	0	50	CFAA	
O=C(O)Cc1cccc(-c2ncc3c(n2)CCCC3)c1	1242263239	YSCPGANWWMNHEM-UHFFFAOYSA-N	268.316	2.650	0	50	CFAA	
CCc1ccccc1C(=O)N1CCC(CC(=O)O)CC1	161757846	SEUSIKVDMWTWAQ-UHFFFAOYSA-N	275.348	2.576	0	50	CFAA	
COc1ccccc1[C@H]1CCCN1Cc1ncc[nH]1	97609984	DTUUTWMEBQKVLG-CYBMUJFWSA-N	257.337	2.755	0	50	CFAA	
CC(C)(O)[C@@H]1CCN(Cc2ccccc2OC(F)F)C1	670455132	WOBUUGIYXAIVSM-GFCCVEGCSA-N	285.334	2.881	0	50	CFAA	
CCc1c(-c2ccccc2)nc2nc(C)c(C)nn12	99724	PXGKQWRNVAUSTR-UHFFFAOYSA-N	252.321	2.971	0	50	CFAA	
CC(C)n1cc([C@@H](C)NC[C@@]2(C)CCCS2)nn1	925269196	OGZVJUVCMSEFPO-DGCLKSJQSA-N	268.430	2.795	0	50	CFAA	
COc1ccccc1NC(=S)NC(=O)C(C)(C)C	146195	CQWZSNYSTWBBBY-UHFFFAOYSA-N	266.366	2.554	0	50	CFAA	
CC(C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2	178925	SAUXIXVUDGVVFI-UHFFFAOYSA-N	280.393	2.710	0	50	CFAA	
COC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C	398612	UYSZIWHVDOLWTK-UHFFFAOYSA-N	287.315	2.775	0	50	CFAA	
CCCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1	567050	JBOMRTLUEDHASI-UHFFFAOYSA-N	277.349	2.993	0	50	CFAA	
CN(C)C(=S)Nc1ccc(Cc2ccncc2)cc1	621525	JXLAEONSFKDPQW-UHFFFAOYSA-N	271.389	2.931	0	50	CFAA	
Cn1c(Cc2ccccc2)nc(=O)c2ccccc21	900143	XVPZRKIQCKKYNE-UHFFFAOYSA-N	250.301	2.524	0	50	CFAA	endogenous,in-man
Cc1ccc(C)c(OCCCC(=O)NC[C@H]2CCCO2)c1	1779918	XIZYEFUZAKWNFL-OAHLLOKOSA-N	291.391	2.758	0	50	CFAA	
CC[C@@H](C)NC(=O)C(=O)Nc1ccc(C)c(Cl)c1	2846575	VIZJGYNCVNVGEW-SECBINFHSA-N	268.744	2.502	0	50	CFAA	
COc1ccc(OCC(=O)NCc2ccc(C)cc2)cc1	2947348	RUWQEQMCVNAPNZ-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
CCC[C@@]1(c2cccc(OC(C)=O)c2)CCN(C)C1	3640267	JSVPVVXSCRJFAT-MRXNPFEDSA-N	261.365	2.985	0	50	CFAA	
OC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	200405	RGCJRCWSAFYTDK-UHFFFAOYSA-N	259.271	2.662	0	50	CFAA	
COc1ccccc1C1=N/C(=C\c2ccccc2O)C(=O)O1	4992025	BNJONXXAUBOYDL-RAXLEYEMSA-N	295.294	2.745	0	50	CFAA	
COC(=O)c1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1	6376746	YKODDRUTZVKYLX-UHFFFAOYSA-N	297.310	2.928	0	50	CFAA	
CCc1nnc(NC(=O)Cc2cccc(C)c2)s1	6698783	LCDDICYTRBYGIE-UHFFFAOYSA-N	261.350	2.590	0	50	CFAA	
O=C(c1cccc(Oc2ccccc2)c1)N1CCOCC1	6699776	CTDMSNZKGSPIKP-UHFFFAOYSA-N	283.327	2.951	0	50	CFAA	
Cc1ccoc1C(=O)N(Cc1ccccc1)C[C@@H](C)CO	55310291	LODFNHAWAFYMSX-CYBMUJFWSA-N	287.359	2.859	0	50	CFAA	
CCSCCNC(=O)CCN1CCCCCCC1	55252438	QVHQMVBEWDSMJG-UHFFFAOYSA-N	272.458	2.512	0	50	CFAA	
COc1ccccc1[C@H]1SCC(=O)Nc2[nH]nc(C)c21	21525085	FDPZGFXXJTUQPB-CYBMUJFWSA-N	289.360	2.501	0	50	CFAA	
CCC/C=C/c1cncc(C(=O)N2CCCCC2)n1	67948064	HXQYAZZVWCYHIA-VMPITWQZSA-N	259.353	2.916	0	50	CFAA	
CCCCc1noc([C@@H](C)N2CC[C@@H](N3CCCC3)C2)n1	229473180	LBUMCGWRANODOH-ZIAGYGMSSA-N	292.427	2.643	0	50	CFAA	
CC[C@]1(C)OC(=O)N(Nc2ccc(C)cc2)[C@]1(C)O	1426346	URQNKDOTXOSCMR-UONOGXRCSA-N	264.325	2.651	0	50	CFAA	
Cc1nc(-c2ccc3ccccc3c2)n(CCCO)n1	72626375	NBUUBTBSENSEND-UHFFFAOYSA-N	267.332	2.789	0	50	CFAA	
CC(=O)N1CCC[C@H](Nc2nccc(C3CCCC3)n2)C1	71753837	FIXRDZXXFPWKKW-AWEZNQCLSA-N	288.395	2.557	0	50	CFAA	
CCC(=O)N[C@H](CC)c1ccc(OC)c(OC)c1	72446946	LBZYZNFJWUVNNT-LLVKDONJSA-N	251.326	2.681	0	50	CFAA	
COc1cccc(-c2noc([C@H](NC(C)=O)C(C)C)n2)c1	32513785	GLITUWWICROJST-CYBMUJFWSA-N	289.335	2.578	0	50	CFAA	
CN(C)Cc1ccc(-c2ccnc3c2ccn3C)nc1	77321654	VBOVJIKIAJPJMR-UHFFFAOYSA-N	266.348	2.697	0	50	CFAA	
Cc1nc(C(=O)N[C@H]2CC[C@H](c3ccc(F)cc3)C2)c[nH]1	280707496	XFEAIOBBNHYJDL-JSGCOSHPSA-N	287.338	2.923	0	50	CFAA	
Cc1c(Cl)c(C(=O)NC[C@@H]2CCC(F)(F)C2)nn1C	335533481	VQMRMUUWELBFMG-MRVPVSSYSA-N	291.729	2.547	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2cc(C(F)F)[nH]n2)cs1	221288754	NKDDAPICTSWMBQ-YFKPBYRVSA-N	286.307	2.603	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)NCc2ccncc2C)c1	426538656	UMGFYPCDVSRREE-UHFFFAOYSA-N	298.390	2.743	0	50	CFAA	
COc1ccc2c(C(=O)NC3CCC3)cc(C)nc2c1	426589718	DWLHSRGYCWYWAU-UHFFFAOYSA-N	270.332	2.834	0	50	CFAA	
C[C@@H](c1cccc(-c2cnc3ncnn3c2)c1)N1CCCC1	426503452	SUJQWURJWUJFGB-ZDUSSCGKSA-N	293.374	2.948	0	50	CFAA	
CN(C(=O)Cc1ccc(F)cc1F)C1CCSCC1	222519973	BLZMXWBCQAPIQL-UHFFFAOYSA-N	285.359	2.861	0	50	CFAA	
Cc1ccc2oc(C(=O)N[C@H]3C[C@@H]4OCC[C@H]34)c(C)c2c1	223023838	RBHAPCGFZRJOSJ-ZLDLUXBVSA-N	285.343	2.957	0	50	CFAA	
CCc1nc(-c2ccc([C@H](C)N(C)C)cc2)n(C)n1	426438537	FSVOZLBNQQEBSJ-NSHDSACASA-N	258.369	2.667	0	50	CFAA	
O=C(NC1(C(=O)O)CCC1)c1ccc(-c2ccco2)cc1	426485755	MYJVXBJZQAVECY-UHFFFAOYSA-N	285.299	2.684	0	50	CFAA	
CC[C@@]1(CO)CCCN(C(=O)c2sc(C)cc2OC)C1	91951949	WHKDBHPNJYZSOR-OAHLLOKOSA-N	297.420	2.690	0	50	CFAA	
CCCNC(=O)N1CCC[C@H](c2ccc(C(=O)O)cc2)C1	95384375	AFMZUPUUODHJPM-AWEZNQCLSA-N	290.363	2.684	0	50	CFAA	
Fc1ccc(-c2nc3c([nH]2)CCNC3)cc1C(F)(F)F	95385233	GYFOXGDESKCQRZ-UHFFFAOYSA-N	285.244	2.880	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1ccc(CO)cc1	182759418	AXIUCFZRDQTTDM-QGZVFWFLSA-N	299.418	2.866	0	50	CFAA	
Cc1nn(-c2ccccc2)c2nc3c(c(N)c12)C(=O)CCC3	616588517	DKJFVJYTRDNPPE-UHFFFAOYSA-N	292.342	2.830	0	50	CFAA	
Cc1cccnc1[C@@H](NC(=O)c1cccn1C)C1CC1	534673787	RBAVEHFOQLVIBQ-HNNXBMFYSA-N	269.348	2.610	0	50	CFAA	
Cc1nc2c([nH]1)CN(c1nnc(-c3ccccc3)s1)CC2	670446901	QHUNFPNYCYPDKJ-UHFFFAOYSA-N	297.387	2.799	0	50	CFAA	
Cc1[nH]nc(CN(C)CCN(C)C2CCCC2)c1Cl	952965647	BBCUAWZNYVULIT-UHFFFAOYSA-N	284.835	2.678	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1	66352258	OKRPFRUXMOYTDV-SECBINFHSA-N	265.309	2.971	0	50	CFAA	in-vitro
CCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1	85477396	RPYUZPGNZSVCGG-UHFFFAOYSA-N	277.345	2.626	0	50	CFAA	in-vitro
CC(C)[C@](C)(O)CNc1nc2ccc(F)cc2o1	892471432	SODNCOYLEMVDML-CYBMUJFWSA-N	252.289	2.786	0	50	CFAA	
CCOc1cc(N2CC[C@@H](c3ccc(OC)cc3)C2)ncn1	185307182	NXGHYSDDFAOAPA-CQSZACIVSA-N	299.374	2.878	0	50	CFAA	
O=C(O)Cc1ccc(Br)cc1OC(F)(F)F	168695312	LZCJHGIGLFQEDX-UHFFFAOYSA-N	299.042	2.975	0	50	CFAA	in-vitro
OCc1ccc(B2Nc3cccc4cccc(c34)N2)cc1	169810174	BIKZGDCNQGYLJZ-UHFFFAOYSA-N	274.132	2.565	0	50	CFAA	in-vitro
CC[C@H]1OCCC[C@@H]1C(=O)NCc1ccccc1OC	277919817	SQIFHMQSKODMKJ-UONOGXRCSA-N	277.364	2.517	0	50	CFAA	
CCCn1c(=O)n(CN(C)CC2CC2)c2ccccc21	170592590	DWPBUOLKJXCWSG-UHFFFAOYSA-N	273.380	2.512	0	50	CFAA	
Cc1cn2nc(N[C@@H](CCO)C3CCCCC3)sc2n1	170631877	GOYWZBNKYBSYMU-LBPRGKRZSA-N	294.424	2.842	0	50	CFAA	
CCCc1ccccc1NC(=O)N(C)CC1(CO)CC1	187537515	GANCPJXTNKBCQL-UHFFFAOYSA-N	276.380	2.875	0	50	CFAA	
C[C@H](Nc1cc2c(cc1F)NC(=O)CC2)c1cnn(C)c1	187875507	XDQCSLZZPHCMMG-VIFPVBQESA-N	288.326	2.617	0	50	CFAA	
O=C(NCCn1cccc1)Nc1cccc(C(F)(F)F)n1	195569147	BHMSVOZAZAVCPK-UHFFFAOYSA-N	298.268	2.724	0	50	CFAA	
O=C(NCCCSc1ncc[nH]1)OCc1ccccc1	585118703	YZYFITCOGPEQJA-UHFFFAOYSA-N	291.376	2.818	0	50	CFAA	
OC[C@H](O)CSCc1ccc(Cl)c(Cl)c1	86660185	XWTWOORCNNLVOU-QMMMGPOBSA-N	267.177	2.580	0	50	CFAA	
O=C(NCCCCc1ccc(Cl)s1)C1(CO)CC1	1615547671	CKWFEHWNXGZHSD-UHFFFAOYSA-N	287.812	2.613	0	50	CFAA	
Cc1nc(N[C@@H]2CCC[C@H]2N(C)C)ccc1Cl	1506419453	CHAGPVBSQBDQMO-VXGBXAGGSA-N	253.777	2.938	0	50	CFAA	
c1nc(N2CC[C@@H]3CCCC[C@H]3C2)c2[nH]ccc2n1	1772815538	UBGONECMFSIDRO-RYUDHWBXSA-N	256.353	2.974	0	50	CFAA	
CCCN1CCC[C@@H]1C(=O)Nc1cccc(-n2cccn2)c1	11774876	VTDCJYIVWDJSRB-MRXNPFEDSA-N	298.390	2.685	0	50	CFAA	
COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccco1)CC3	12296421	YLGCSCXADZCSMS-UHFFFAOYSA-N	296.326	2.968	0	50	CFAA	biogenic
C[C@]1(c2nc(Cc3ccsc3)no2)CCCO1	19300911	FPSGXAMCOYLHQU-GFCCVEGCSA-N	250.323	2.748	0	50	CFAA	
CN(Cc1ccccc1F)C[C@H](O)c1ccccc1	19608917	TYUSYUDHDKOXIA-INIZCTEOSA-N	259.324	2.991	0	50	CFAA	
CN1CC[C@H](n2ccnc2-c2cccc3cnccc23)C1=O	1857672470	CTUBWJUQKRECKD-HNNXBMFYSA-N	292.342	2.502	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1	225677262	FQJNEFHHWKAPGW-KGLIPLIRSA-N	289.306	2.675	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2c2ccco2)cc1	237978692	VYKYUNLZHZBPGT-CYBMUJFWSA-N	285.299	2.955	0	50	CFAA	
Cn1cc(C(C)(C)C(=O)N2CCC(C)(C3CC3)CC2)cn1	335279087	VMRICVYNVHZPNX-UHFFFAOYSA-N	289.423	2.736	0	50	CFAA	
C[C@@H](C(=O)OC(C)(C)C)c1nc(-c2ccc(F)cn2)no1	585140228	AJWPTPMOLMHVFL-MRVPVSSYSA-N	293.298	2.716	0	50	CFAA	
CC1(N)CN(C(c2ccccc2)c2ccccc2)C1	34084399	FFUOJTXKVPVKGT-UHFFFAOYSA-N	252.361	2.809	0	50	CFAA	in-vitro
CCC(CC)CN(CC)C(=O)c1ccc(OCCO)cc1	952884698	KHJKEGYPCOUUOB-UHFFFAOYSA-N	293.407	2.956	0	50	CFAA	
O=C(c1cccnc1NC1CCCC1)N1CCCC1	1875259432	NXSMRMYCNYEION-UHFFFAOYSA-N	259.353	2.672	0	50	CFAA	
c1cc(OC[C@@H]2C[N@]2CC2CC2)cc(Oc2ccncn2)c1	1875381775	HLFZKULBDDYKDF-XOBRGWDASA-N	297.358	2.742	0	50	CFAA	
Cn1cnc2cc(OC[C@H]3C[N@]3Cc3ccccc3)ccc21	1875379830	XVCBWRBSKYBUDK-VFNWGFHPSA-N	293.370	2.837	0	50	CFAA	
CCSc1ccccc1NC(=O)CCCC(=O)O	37788735	RYBKFMNGJOXYRM-UHFFFAOYSA-N	267.350	2.992	0	50	CFAA	
CN(C)C(=O)CCCN[C@H]1CCC[C@H](C(F)(F)F)C1	129522418	MYUOTNGVBGKZPO-QWRGUYRKSA-N	280.334	2.566	0	50	CFAA	
COc1cc(-c2ccccc2C(F)(F)F)nc(N)n1	32520385	OXXHBTWPQKYETM-UHFFFAOYSA-N	269.226	2.753	0	50	CFAA	
COc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1OC	33150	AHOCAAUPNWZQCF-INIZCTEOSA-N	285.299	2.525	0	50	CFAA	
CO[C@@H](C(=O)OCc1csc(Cl)n1)c1cccnc1	2325779577	PTOGLTURBUMFEY-SNVBAGLBSA-N	298.751	2.622	0	50	CFAA	
CCc1c(C)[nH][nH]c1=NC(=O)Nc1cc(Cl)ncc1C	2325782097	YFQRLGJXQFEKIY-UHFFFAOYSA-N	293.758	2.703	0	50	CFAA	
COc1ccccc1C(=O)c1nc2ccccc2n1C	103906	KLFZKFQTLAFHED-UHFFFAOYSA-N	266.300	2.813	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1	130487	UBLZDAHYGWDBHC-OAHLLOKOSA-N	269.300	2.774	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccc(OC)c(C)c1	236989	KMQPKAFNSNRCLI-OAHLLOKOSA-N	291.391	2.921	0	50	CFAA	
CC1=NN(C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C1	276689	ZODMXWOSJMKILD-KRWDZBQOSA-N	280.327	2.754	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)N(c1ccccc1C)C2=O	356211	UPIXXQHRYWPLAG-UHFFFAOYSA-N	297.310	2.813	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	397548	ULZKFKLDWXBARY-NEPJUHHUSA-N	291.347	2.915	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC(=O)CC(C)C)c1	510310	BCDGSLZDNZCZTF-NSHDSACASA-N	265.353	2.927	0	50	CFAA	
O=C(O)[C@@H]1CC(=O)N(C2CCCCC2)[C@H]1c1ccccc1	1394495	RJUKZKFCEJJYRU-ZBFHGGJFSA-N	287.359	2.994	0	50	CFAA	
CCc1cc2c(NCCCC(=O)O)nc(C)nc2s1	2180578	LEZCNCRCKPVGMF-UHFFFAOYSA-N	279.365	2.839	0	50	CFAA	
COc1cccc(C(=O)Nc2nc(C)cs2)c1OC	4749967	QYZQBMBZXFVYQY-UHFFFAOYSA-N	278.333	2.721	0	50	CFAA	
Cc1cc(Cl)c(Cl)cc1S(=O)(=O)n1cccn1	6697569	MVMCBZIZVHNEMR-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
CCCCN(CCCC)c1cn[nH]c(=O)c1Cl	8829073	NGMBBOVWOSHUGH-UHFFFAOYSA-N	257.765	2.830	0	50	CFAA	
CCCCNC(=O)C1CCC(C(=O)NCCCC)CC1	10472490	JQTRLOXXZZTKRN-UHFFFAOYSA-N	282.428	2.625	0	50	CFAA	
COCCCc1noc(Cc2c[nH]c3ccccc23)n1	225557247	VXRNPKVSAPLWBI-UHFFFAOYSA-N	271.320	2.721	0	50	CFAA	
CC(C)OCCOC(=O)c1ccoc1Br	225570320	WYUSRGDPCVHWTJ-UHFFFAOYSA-N	277.114	2.624	0	50	CFAA	
c1cc(CNCc2noc(C3CC3)n2)c2cc[nH]c2c1	225511523	ZVXHBYDPAJSOEW-UHFFFAOYSA-N	268.320	2.718	0	50	CFAA	
CCC1(CC)[C@@H](OC)C[C@H]1NC(=O)c1ccncc1F	133384464	WWLLKBHGNNNOKF-OLZOCXBDSA-N	280.343	2.544	0	50	CFAA	
C[C@@H](c1nc(Cc2ccccc2F)no1)n1cccn1	65459968	OZHLEENMKMOZEP-JTQLQIEISA-N	272.283	2.605	0	50	CFAA	
COc1nc2ccccc2cc1-c1nc(CO)cs1	67784213	NDQSPUVLNZIKHR-UHFFFAOYSA-N	272.329	2.859	0	50	CFAA	
CCN(C[C@H](C)O)C(=O)C[C@H](C)Cc1cccc(F)c1	253419406	SLROYNSGBXRIKB-OLZOCXBDSA-N	281.371	2.624	0	50	CFAA	
Fc1cncc(Br)c1Br	67802796	KJVNORXSGJINCX-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	
Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1	35359342	VUMUMBRIWGNZRK-UHFFFAOYSA-N	265.725	2.540	0	50	CFAA	
C=CC(=O)N(C)[C@H]1CCCc2nc(CC)sc21	328594281	PJXIQOAKGUHODH-JTQLQIEISA-N	250.367	2.727	0	50	CFAA	
CCN1CCC[C@@H](Nc2nc(C)cc(C3CCC3)n2)C1	71764073	NAFXLEQQDFXEIU-CQSZACIVSA-N	274.412	2.949	0	50	CFAA	
C[C@H](C[C@H](O)c1ccc(F)cc1)Nc1cnccn1	154115689	WXPYBZINUVBFIN-MFKMUULPSA-N	261.300	2.540	0	50	CFAA	
CC(C)CC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1	30822986	CGLFPIAYIQAXQD-UHFFFAOYSA-N	284.400	2.548	0	50	CFAA	
CCN(Cc1cccc(F)c1C)Cc1nccn1C	216103653	DGGYTTHZETWNIK-UHFFFAOYSA-N	261.344	2.890	0	50	CFAA	
CCCN1CCC(CN[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)CC1	241564187	OSAZFWMIPVEPLZ-BRWVUGGUSA-N	294.483	2.902	0	50	CFAA	
CC(C)(CN[C@H]1CCCCC[C@@H]1N)C1(O)CCCC1	331594598	TYBUANZDDLWFHI-KBPBESRZSA-N	268.445	2.567	0	50	CFAA	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(C)C)N1	36369495	JYDHUPQJWUFVGK-UONOGXRCSA-N	272.348	2.552	0	50	CFAA	biogenic
Cn1nccc1CCC(=O)Nc1ccc2scnc2c1	184745689	CRDKVIHGOQLJIV-UHFFFAOYSA-N	286.360	2.601	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)NC2CCC(N)CC2)CC12CCCC2	333659155	LGKLUUMIFSLBRF-NRXISQOPSA-N	293.455	2.867	0	50	CFAA	
COc1ccnc(NC(=O)[C@H]2CCc3ccccc32)c1	334176331	CNYDRAOUJJHFPO-AWEZNQCLSA-N	268.316	2.759	0	50	CFAA	
CN(Cc1ccc(F)cc1)c1cc([C@H]2CCOC2)ncn1	426490477	OSBKEQICVYUWRC-ZDUSSCGKSA-N	287.338	2.756	0	50	CFAA	
Cn1ccnc1NC(=O)c1csc2c1CCCC2	334799838	IWRUGERXBWGLBC-UHFFFAOYSA-N	261.350	2.613	0	50	CFAA	
Cc1cc(NCc2cc(-c3cccc(F)c3)no2)nc(N)n1	91270378	LNDCQBSZVCFSSE-UHFFFAOYSA-N	299.309	2.773	0	50	CFAA	
O=S(=O)(Nc1cccc(F)n1)c1ccc(Cl)s1	162301319	MWOCDYKVNSIVSG-UHFFFAOYSA-N	292.744	2.736	0	50	CFAA	
COc1cccc([C@H]2CCN2C(=O)Cc2c(C)n[nH]c2C)c1	97743442	YZIIZFVSCFPMSG-MRXNPFEDSA-N	299.374	2.551	0	50	CFAA	
O[C@@H]1CCN(c2ccnc(-c3ccc(Cl)c(F)c3)n2)C1	97785576	NSWOGWRGJTWCIL-SNVBAGLBSA-N	293.729	2.507	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@@]2(CCOC2)C1	95392307	LFCIKBILMZBYHC-MRXNPFEDSA-N	275.348	2.826	0	50	CFAA	
c1cc(-c2ccc(CN3CCC[C@]4(CCOC4)C3)o2)n[nH]1	95358395	KMNZWPOGQDHRSF-INIZCTEOSA-N	287.363	2.672	0	50	CFAA	
CCN(C)C1(CNC(=O)c2cccc(O)c2C)CCCC1	534673722	VETUYBKLYBYBON-UHFFFAOYSA-N	290.407	2.695	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCCOC2CCCC2)n1	534639444	USUIKNVNRJWXEM-CQSZACIVSA-N	279.428	2.827	0	50	CFAA	
COC(=O)c1cc(C(C)(C)C)oc2cc(=O)ccc1-2	367647362	PFEPGFJKZHZVBZ-UHFFFAOYSA-N	260.289	2.829	0	50	CFAA	
CN1CC[C@@H]2CCN(C(=O)Nc3cccc(Cl)c3)[C@H]2C1	272486038	VNHJRPIXLNHDGH-RISCZKNCSA-N	293.798	2.898	0	50	CFAA	
Cc1cccc([C@@H]2CCCN(C(=O)c3cn(C)cn3)C2)c1	299795688	MFRUTLUAJNXGGF-OAHLLOKOSA-N	283.375	2.748	0	50	CFAA	
Cc1nn(CCCNC2CSCCSC2)c(C)c1C	584898673	PEXJDEITORFUIV-UHFFFAOYSA-N	299.509	2.637	0	50	CFAA	
CN(C[C@@H]1CC1(C)C)C(=O)c1cccc2c1CCC2=O	584893421	LXLSQGHWUZRJTO-NSHDSACASA-N	271.360	2.934	0	50	CFAA	
CCc1onc(-c2cnc(Cl)s2)c1C(=O)O	675057375	DKNUJFXTQDFDHV-UHFFFAOYSA-N	258.686	2.712	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)c1ccn(C(F)F)n1	678823759	SCRRGSSMKIOUNR-VIFPVBQESA-N	280.278	2.506	0	50	CFAA	
CC(C)c1noc(C2CCN(C[C@H]3CCCOC3)CC2)n1	670472842	QTPOSPIGNQNTLJ-CYBMUJFWSA-N	293.411	2.799	0	50	CFAA	
c1nc(SCCNC2CCCCCCC2)n[nH]1	952960260	UWGBTPBMXSVNEG-UHFFFAOYSA-N	254.403	2.599	0	50	CFAA	
Cc1cc(N[C@H](C)C[S@@](C)=O)c2cc(F)ccc2n1	273184907	QLZXRISDLOLHBR-GIGQVBGESA-N	280.368	2.861	0	50	CFAA	
Cc1cc(C(=O)NCc2csc(C(C)C)n2)ns1	585079516	KREANYCKRVULJV-UHFFFAOYSA-N	281.406	2.961	0	50	CFAA	
CC[C@@]1(CO)CCCN(CCc2ccc(F)c(F)c2)C1	187534799	GPFSHJQDUOVWEN-MRXNPFEDSA-N	283.362	2.992	0	50	CFAA	
CCOc1cccc(NS(=O)(=O)c2ccccc2)c1	383478	FSBIJONOMHSUPY-UHFFFAOYSA-N	277.345	2.886	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1N)c1ccc(F)cc1	395760	FGWZDXHSUMHBPI-SNVBAGLBSA-N	258.296	2.899	0	50	CFAA	
COc1cccc(OC)c1-c1nc(C(F)(F)F)nn1C	1506414885	IUMPOAZLHJQHOU-UHFFFAOYSA-N	287.241	2.518	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H](CO)CC[C@@H]2C)c(Cl)c1	225428140	WQHCBUDMYOUSNM-RYUDHWBXSA-N	281.783	2.881	0	50	CFAA	
CNCCCCOc1ccccc1Br	5013408	YCYZJXXQJYSXHA-UHFFFAOYSA-N	258.159	2.828	0	50	CFAA	
Cc1ccc2cc(-c3noc([C@@H]4CCCO4)n3)c(=O)[nH]c2c1	13123897	VJXSUFDHUUPNMP-ZDUSSCGKSA-N	297.314	2.738	0	50	CFAA	
CCN1CCN(C(=O)c2csc3c2CC[C@@H](C)C3)CC1	16604577	QJHUDEYGFGOGIJ-GFCCVEGCSA-N	292.448	2.651	0	50	CFAA	
CN(C)CCN(C)Cc1ccc(Cl)c(Cl)c1	19607272	UCEGWOOPCFKQFD-UHFFFAOYSA-N	261.196	2.987	0	50	CFAA	
COc1cccc([C@H]2CCN2C(=O)c2cc[nH]c2C)c1	1857686441	WYEGXIVLKMLVKC-OAHLLOKOSA-N	270.332	2.919	0	50	CFAA	
CC[C@H](C)N1CCN(Cc2ccc(F)cc2)CC1	19359447	AVWBBXCTFJJTGD-ZDUSSCGKSA-N	250.361	2.742	0	50	CFAA	
O=C(Cn1ccnc1Cl)NC1CCCCCCC1	1775990252	DQBRREVTXITYQJ-UHFFFAOYSA-N	269.776	2.766	0	50	CFAA	
C[C@H](N)C1CCN(Cc2cnc3ccccc3c2)CC1	261596694	MQEPPBQPLJMOHW-ZDUSSCGKSA-N	269.392	2.794	0	50	CFAA	
COc1ccc(OCCN(C)C2CCSCC2)cc1	92873147	QFGDISOZSLUCAX-UHFFFAOYSA-N	281.421	2.901	0	50	CFAA	
C[C@H](Sc1cnn[nH]1)C(=O)c1c[nH]c2ccccc12	2325744388	XFJDLTHMEMDQLP-QMMMGPOBSA-N	272.333	2.650	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Nc1ccnn1C	248391130	CRLVLUSSUPXHJC-IJLUTSLNSA-N	262.357	2.605	0	50	CFAA	
CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	47422	UNVNRAVERNELKZ-BHUNQDJPSA-N	289.334	2.508	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)Cc1ccccc1	210244	BOSZZJXMJIHZDP-UHFFFAOYSA-N	254.333	2.673	0	50	CFAA	
CO[C@H]1CCCC[C@@H]1NCCc1ccc(F)cc1	292709	QEYYWHAWYAVLKO-GJZGRUSLSA-N	251.345	2.915	0	50	CFAA	
Nc1ncc2c(n1)C[C@H](c1cccc(Cl)c1)CC2=O	378041	PARHUEJEJCCKFV-VIFPVBQESA-N	273.723	2.625	0	50	CFAA	
Clc1ccccc1-n1nc2ccc3nonc3c2n1	378419	JISFVABVIUBORV-UHFFFAOYSA-N	271.667	2.610	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccc2ccccc2c1	437720	CUEALFYDGHXPOL-OAHLLOKOSA-N	295.338	2.890	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N1C[C@@H](C)O[C@H](C)C1	455925	GFBFSKAIJZGJMC-NXEZZACHSA-N	283.755	2.598	0	50	CFAA	
CC(C)[C@H]1N(S(=O)(=O)c2ccccc2)N=CC1(C)C	1517015	PNFOXFRNECXULF-CYBMUJFWSA-N	280.393	2.728	0	50	CFAA	
CCOC(=O)CP(=O)(OC(C)C)OC(C)C	2149560	YZEWJYIDAAGEHA-UHFFFAOYSA-N	252.247	2.593	0	50	CFAA	
COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C)cc1	2882228	VHDNIJJGWWLOIF-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)c2ccccc2)c1C	3552948	DLDYRGGQDVUDDC-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
O=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1	3888606	PZLVJPPOFNKHFH-UHFFFAOYSA-N	269.329	2.502	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1	4837179	PCTOTSPQXJTUKT-PMPSAXMXSA-N	261.365	2.651	0	50	CFAA	
Cn1nnnc1NCc1ccc(-c2ccccc2Cl)o1	4999781	FWANCEFXNTXLEC-UHFFFAOYSA-N	289.726	2.736	0	50	CFAA	
Cc1ccc(N)c(-c2nnc(-c3ccncc3)o2)c1	6697564	WJWIYDXADATTEL-UHFFFAOYSA-N	252.277	2.689	0	50	CFAA	
O=C(Nc1cc(F)ccc1F)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	104299194	NBBSMNFWTJSSCN-QQXRRDQMSA-N	295.285	2.650	0	50	CFAA	
CC(C)N(C(=O)N1CC[C@@H](N(C)C)C1)c1ccc(F)cc1	225505383	CKPQKYGRALSJLZ-OAHLLOKOSA-N	293.386	2.796	0	50	CFAA	
Nc1nc(Cl)cc(NCCc2c[nH]c3ccccc23)n1	59916480	LSOSNBJKAHFWLR-UHFFFAOYSA-N	287.754	2.848	0	50	CFAA	
COCCc1noc(-c2cc(-c3ccc(C)cc3)n[nH]2)n1	20149465	YCGSCHBSNPCNIS-UHFFFAOYSA-N	284.319	2.624	0	50	CFAA	
c1cncc(NCc2ccc(Sc3ncn[nH]3)o2)c1	32511828	LPBFCYQNWUJLLH-UHFFFAOYSA-N	273.321	2.556	0	50	CFAA	
C[C@H](Sc1nncs1)C(=O)N[C@@H]1CCCC[C@H]1C	251597994	BOGLQABICGZLGB-KXUCPTDWSA-N	285.438	2.714	0	50	CFAA	
CCc1cnc(CN2[C@H](C(=O)OC)C[C@@H]3CCCC[C@H]32)o1	252678561	FIPQRCTUUIKPCW-YUTCNCBUSA-N	292.379	2.543	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2C(=O)C2CC=CC2)C1	374165122	XYTCIQBLQZQLFZ-BVUBDWEXSA-N	277.408	2.741	0	50	CFAA	
CC1(C)C[C@H](NC(=O)C2(C3CC3)CCOCC2)C(C)(C)O1	335817722	YZJZQWICJCFNKB-ZDUSSCGKSA-N	295.423	2.656	0	50	CFAA	
CC(C)(C)C[C@@H](NC(=O)c1cn[nH]c1)c1cccnc1	215968126	GVCJYAAHJTVUGY-CYBMUJFWSA-N	272.352	2.712	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)NCCC[C@@H]1CCOC1	219156157	GGFGGCURFPGLFH-LLVKDONJSA-N	297.782	2.895	0	50	CFAA	
CC[C@@H](NC(=O)C(C)(C)C)c1ccc(S(C)(=O)=O)cc1	72117836	YWPOQQUNSPQIIY-CYBMUJFWSA-N	297.420	2.704	0	50	CFAA	
CSCc1cccc(NC(=O)N2CCn3ccnc32)c1	602837960	QLTWDTHNUCZXAX-UHFFFAOYSA-N	288.376	2.798	0	50	CFAA	
O=C(c1cccc2cnccc12)N1CC[C@@H]1C1CC1	334670867	IMGMHYJWEBFANS-OAHLLOKOSA-N	252.317	2.859	0	50	CFAA	
CNc1nnc(SCc2nc(C)cs2)s1	176122579	QHRPEGGLEBSNIL-UHFFFAOYSA-N	258.397	2.637	0	50	CFAA	
CN(C)C(=O)C1CCN(Cc2coc3ccccc23)CC1	162590399	ZPNDGVSNNHWKIF-UHFFFAOYSA-N	286.375	2.733	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)Nc1ccc2c(c1)nnn2C	426394556	IRDDLWILWUXOOD-CYBMUJFWSA-N	299.378	2.931	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	239046430	FRCLOZINLLEPFJ-BEYOIGNWSA-N	299.370	2.711	0	50	CFAA	
OCCn1ncnc1-c1cc(C(F)(F)F)ccc1Cl	91943786	FRMKTJSECUDWOV-UHFFFAOYSA-N	291.660	2.610	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@]3(CCCO3)CC2)cnc1C	97660514	GIKKIZBTYSZZKD-QGZVFWFLSA-N	288.391	2.874	0	50	CFAA	
O=C(CCCc1ccccc1)NCC[C@@H]1CCOC1	344286329	GFCKFMQSMWIJAC-OAHLLOKOSA-N	261.365	2.552	0	50	CFAA	
CN(CCCc1ccco1)CC1(CO)CCCC1	252509863	YXCXPYDIYJLAGP-UHFFFAOYSA-N	251.370	2.697	0	50	CFAA	
COc1cccc(Cc2ccc3[nH]nc(N)c3c2)c1	261508645	VMVUXFGQAVTNHF-UHFFFAOYSA-N	253.305	2.745	0	50	CFAA	
CC[C@H]1CN(CCC(=O)O)Cc2ccc(Cl)cc2O1	299788313	QIZMQLUMLCAESE-LBPRGKRZSA-N	283.755	2.788	0	50	CFAA	
CCc1nc(C)sc1C(=O)NCCC(F)(F)F	299776680	KJQMMAAGZOKQGQ-UHFFFAOYSA-N	266.288	2.696	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]2C1	1565528205	HMWVDXQBMSHRTC-NWDGAFQWSA-N	293.798	2.810	0	50	CFAA	
FC(F)[C@H]1CCN1c1ccnc(-c2ccccc2)n1	408524045	PQLKUZQYORLYIN-LLVKDONJSA-N	261.275	2.987	0	50	CFAA	
Fc1cccc(N2CCCC2)c1CNc1ncccn1	170087117	IPQFNBPVGHBDEQ-UHFFFAOYSA-N	272.327	2.828	0	50	CFAA	
Cc1ncc(CNC(=O)N[C@@H]2Cc3ccccc3[C@@H]2C)o1	661307652	FCMHVKQIJNEDPE-ZUZCIYMTSA-N	285.347	2.511	0	50	CFAA	
O=C(O)[C@]1(Oc2ccccc2)CCN(Cc2ccccc2)C1	1615003298	WKDWWYHSCLQURD-SFHVURJKSA-N	297.354	2.795	0	50	CFAA	
CCc1cccc2cc(CNc3n[nH]c(C)c3C(N)=O)oc12	1657118723	LNUYBFZASUNBOH-UHFFFAOYSA-N	298.346	2.738	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)c1ccncc1Cl	1506425434	AZXYCQMPLXEUAG-UHFFFAOYSA-N	275.739	2.711	0	50	CFAA	
CN(C)C(=O)Cc1ccc(-c2cccc3nc(O)[nH]c23)cc1	1857723860	ZOXINNHUCZLNSR-UHFFFAOYSA-N	295.342	2.566	0	50	CFAA	
OC[C@@]1(Cc2ccccc2)CCCN1Cc1cccnc1	253428618	KAVGQLVWJMSYEY-SFHVURJKSA-N	282.387	2.651	0	50	CFAA	
CCc1ccccc1C(=O)N[C@@H](CO)c1cccc(F)c1	408514484	IYGWHJCMRLUIEX-INIZCTEOSA-N	287.334	2.852	0	50	CFAA	
Cc1nc(N(C)Cc2ccc(N)nc2)c2c(C)csc2n1	127115070	IUCNTAVUAMGWGF-UHFFFAOYSA-N	299.403	2.922	0	50	CFAA	
Cc1ccccc1-n1nnc(C(=O)O)c1-c1ccco1	19813403	IKYMZOQWHJBHKE-UHFFFAOYSA-N	269.260	2.534	0	50	CFAA	
CN(Cc1cccc2[nH]ccc12)C(=O)c1cccc(CO)c1	487625130	VJBFFGDZRYQUCI-UHFFFAOYSA-N	294.354	2.932	0	50	CFAA	
CNC(=O)c1cccc(NCCOCC2CCC2)c1C	864095900	LTSLRPFIDQUMDJ-UHFFFAOYSA-N	276.380	2.583	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)ccc1F)c1c(F)cnn1C	1875388136	ONGPGZDMJKBVCA-UHFFFAOYSA-N	291.301	2.726	0	50	CFAA	
CC(C)(C)n1cc(CN(CCO)C2CCCCC2)cn1	155143078	MOJXCMHROKEAKP-UHFFFAOYSA-N	279.428	2.765	0	50	CFAA	
Cc1c(Cl)ccc(NC(=O)N2CC[C@@H](N)C2)c1Cl	96162118	XOQXWRALDQIYPY-MRVPVSSYSA-N	288.178	2.867	0	50	CFAA	
CCOc1cc(N[C@H]2CCn3ccnc32)ccc1OC	294153171	QGPKMRSDIKFFPX-LBPRGKRZSA-N	273.336	2.847	0	50	CFAA	
C[C@H](Cn1ccnc1)NCCCOC1CCCCC1	534649282	DJMRKSHZBDLVKX-CQSZACIVSA-N	265.401	2.601	0	50	CFAA	
CCCn1cc(-n2c(C)cc(C(=O)O)c2C2CC2)cn1	722369904	WHDQUOLQEHQXNR-UHFFFAOYSA-N	273.336	2.968	0	50	CFAA	
CCc1noc(NC(=O)Cc2n[nH]c3ccccc23)c1CC	2100480213	ANWBUTDZFMYDCV-UHFFFAOYSA-N	298.346	2.857	0	50	CFAA	
N[C@H](C[C@@H]1C=Nc2ccccc21)C(=O)OCc1ccccc1	1857777452	UEWYASHQHHTIFA-GDBMZVCRSA-N	294.354	2.947	0	50	CFAA	
Nc1nc(CSc2nc3ccccc3[nH]2)cs1	246286	RJNOQUZPWTYHLI-UHFFFAOYSA-N	262.363	2.894	0	50	CFAA	
c1ccc(CNC[C@@H]2COc3ccccc3O2)cc1	295008	GQHPQUJGTWIWHZ-CQSZACIVSA-N	255.317	2.616	0	50	CFAA	
Cc1cc(NC(=O)Cc2c(F)cccc2Cl)no1	614959	FLFXWNMZULLZNC-UHFFFAOYSA-N	268.675	2.957	0	50	CFAA	
O=C(O)[C@H]1Cc2ccccc2CN1Cc1ccccc1	2599277	XAUPAEYPYJHZCK-MRXNPFEDSA-N	267.328	2.698	0	50	CFAA	
CCOc1cccc(/C=C2/[C@@H](O)C3CCN2CC3)c1	4869233	ZBPVXFUYSMJARC-QZFKAFNDSA-N	259.349	2.513	0	50	CFAA	
O=C(Nc1c(O)c2ccccc2oc1=O)NC1CCCC1	6747287	LCSBWXZMSPVRHD-UHFFFAOYSA-N	288.303	2.563	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccncc1	10684240	BRKJAPJRZJPNFZ-GFCCVEGCSA-N	297.358	2.862	0	50	CFAA	
CCOc1cc(C(=O)OC)ccc1Br	114476687	JLGQGWFJXDBERO-UHFFFAOYSA-N	259.099	2.634	0	50	CFAA	
Cc1noc2nc3c(c(-c4nc(C5CC5)n[nH]4)c12)CCC3	65495255	ANHXEMREJAZLRX-UHFFFAOYSA-N	281.319	2.682	0	50	CFAA	
Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1ocnc1C	20109867	DRMGKTFMQUHZEF-VIFPVBQESA-N	277.349	2.555	0	50	CFAA	
O=C1CN[C@@H](c2ccccc2)[C@H](c2ccccc2)O1	67176147	LTPOSIZJPSDSIL-HOTGVXAUSA-N	253.301	2.615	0	50	CFAA	
Cn1cc(CN2CC[C@H](Oc3cccc(Cl)c3)C2)cn1	120167634	WKHSVDYIJCJLJO-HNNXBMFYSA-N	291.782	2.727	0	50	CFAA	
C[C@@H]1CC[C@@]2(CCN(C(=O)NCCc3cccnc3)C2)C1	336593150	UCGBUBBOYQLNIK-RHSMWYFYSA-N	287.407	2.846	0	50	CFAA	
CCC[C@H](CC)Nc1ccc(-n2ncn(C)c2=O)cc1	125817483	XGFLWBXYNXQNKH-LBPRGKRZSA-N	274.368	2.562	0	50	CFAA	
CCOc1cccc(C(=O)N2C[C@H]3[C@H](C2)C3(C)C)c1	174106854	WQNBJVSHXOFGPE-KBPBESRZSA-N	259.349	2.813	0	50	CFAA	
NC(=O)c1c(Cl)nc(Cl)c(Cl)c1Cl	1068214	CGPPRIROVCQLIJ-UHFFFAOYSA-N	259.907	2.794	0	50	CFAA	
O=C(Nc1ccc(F)cc1)[C@@H]1Cc2cc(F)ccc2O1	126743276	HNSZQLQHJRPZBR-AWEZNQCLSA-N	275.254	2.907	0	50	CFAA	
CC[C@H](Oc1cc(C)ccc1C)C(=O)NC[C@@H]1CCCO1	30854467	QVYXFJYMWHYWPN-GJZGRUSLSA-N	291.391	2.756	0	50	CFAA	
Cc1ccnc(-c2cc(CCCC(=O)O)ccn2)c1	34286073	LFMPLEMXVCGLMX-UHFFFAOYSA-N	256.305	2.859	0	50	CFAA	
COC(=O)CC[C@](F)(Cl)C(F)(F)Br	71790113	YSFYJBUDNLGNCT-RXMQYKEDSA-N	283.471	2.832	0	50	CFAA	
Nc1ccc2c(c1)C(=O)N(C1CCCCCC1)C2=O	37390336	DEWJRQUIQOCDRK-UHFFFAOYSA-N	258.321	2.588	0	50	CFAA	
CC(C)c1c[nH][nH]c1=NC(=O)[C@@H](C)c1ccsc1	456742488	MOGDBFWURQBUKI-VIFPVBQESA-N	263.366	2.759	0	50	CFAA	
CN(Cc1cnccn1)c1cc(Cl)c2cc[nH]c2n1	72143475	CUNBIUBDTUFWBW-UHFFFAOYSA-N	273.727	2.643	0	50	CFAA	
CC[C@@H](C)N(CCO)C(=O)Nc1ncc(C(C)C)s1	287708631	RWIXGUOZSBVLJH-SNVBAGLBSA-N	285.413	2.891	0	50	CFAA	
Cn1nccc1C1CCN(c2nc3ccccc3o2)CC1	253417569	ALNRHZXUZTXKDE-UHFFFAOYSA-N	282.347	2.945	0	50	CFAA	
Cn1ncc(C(=O)NCCC2=CCCCC2)c1-n1cccc1	30930163	FXRHHBJYUKHSAY-UHFFFAOYSA-N	298.390	2.831	0	50	CFAA	
Fc1ccc(OC[C@@H]2CCCN(c3cnccn3)C2)cc1	77555400	VLZIAWGQPPWTBZ-CYBMUJFWSA-N	287.338	2.911	0	50	CFAA	
CC[C@@H](NCc1ncn(C)n1)c1cccc(Cl)c1F	161993001	XCQLYCURRIJIRG-LLVKDONJSA-N	282.750	2.849	0	50	CFAA	
NC(=S)c1ccc2nc(-c3cccs3)[nH]c2c1	84847187	VSBMCPKJXUPLNX-UHFFFAOYSA-N	259.359	2.926	0	50	CFAA	
CC(C)n1ccc(C(=O)NCc2cccc3[nH]ccc23)n1	426634191	MDUWBMNHIKKHQW-UHFFFAOYSA-N	282.347	2.875	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)C12CC3C[C@H](CC[C@@H](C3)C1)C2	222104267	GPWAFDNZXAIHIM-ATVJHYCQSA-N	291.391	2.669	0	50	CFAA	
Clc1nc(-c2ccccc2)cc(N2CCOCC2)n1	144539446	GRFKXIYQJQEGHU-UHFFFAOYSA-N	275.739	2.634	0	50	CFAA	
CC(C)=C1CC[C@@]23CO[C@H](C2)[C@H](C(=O)OO)CC[C@@H]13	140864343	AMVWWAIZPPESMM-COMQUAJESA-N	266.337	2.934	0	50	CFAA	
CCCCn1ccnc1[C@@H]1CCCN(C(=O)CC)C1	95360377	WFAZMBZFQPRRHQ-CYBMUJFWSA-N	263.385	2.799	0	50	CFAA	
CCc1ccc(CN(C)C(=O)NCC(C)(C)C)nc1	426534074	PJUGQSWZPBRTTH-UHFFFAOYSA-N	263.385	2.832	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1cccc(Cl)c1	239165093	NLAKBYZOPYGFPE-GXYBRJDSSA-N	299.757	2.898	0	50	CFAA	
CCn1cc(Nc2nc3c(s2)c(C)nn3C)c(C)n1	96153396	GAPFIBMASCDNON-UHFFFAOYSA-N	276.369	2.607	0	50	CFAA	
O=c1c2ccccc2sn1Cc1nccn1C1CC1	95392067	PUEQWPSISFXXGS-UHFFFAOYSA-N	271.345	2.643	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)CCc2ccncc2)cs1	340961480	SVACQMUBMIJXRX-JTQLQIEISA-N	275.377	2.657	0	50	CFAA	
COCCNCCCOc1ccc(Cl)c(Cl)c1	3000659	ICDAQWRXZPEZSM-UHFFFAOYSA-N	278.179	2.998	0	50	CFAA	
C=CC(=O)N1CCC([C@H](CC(=O)O)c2ccccc2)CC1	1875389943	SHCNUMBZZWAXIV-OAHLLOKOSA-N	287.359	2.670	0	50	CFAA	
CC(C)C1CCC(N(C)C(=O)/C=C/CN(C)C)CC1	1875387294	ADVHIBGWEPMCOM-VOTSOKGWSA-N	266.429	2.777	0	50	CFAA	
CN(C)[C@H]1CCC[C@@H]1NC(=O)C1CCCCCC1	1565516059	JWWWZHDWJGBHKH-KBPBESRZSA-N	252.402	2.556	0	50	CFAA	
CC[C@@H]1C=CCN1Cc1cnc(-c2ccco2)nc1	952968207	KHVNYWDKSNHWNH-CYBMUJFWSA-N	255.321	2.887	0	50	CFAA	
C[C@@H](NC(=O)[C@@H]1CCc2cccc(O)c21)c1ccncc1	1775994049	QSEYVHARSXQASW-BXUZGUMPSA-N	282.343	2.694	0	50	CFAA	
C=CC(=O)N1CCN(c2cccc(Cl)c2)C[C@H]1C	1346090288	DDVIVRMUWXBABV-LLVKDONJSA-N	264.756	2.563	0	50	CFAA	
Cc1ccc(CNc2ccccc2CN2CCCC2=O)nn1	1364569237	KARCPXQWKSIVGO-UHFFFAOYSA-N	296.374	2.520	0	50	CFAA	
CC(C)ONC(=O)Cc1nc(C2CCCC2)cs1	1468460024	MNAMLSGCWXCTJO-UHFFFAOYSA-N	268.382	2.799	0	50	CFAA	
OCCc1cc(-c2ccc(Br)cc2)no1	83187185	OKOLFLYTFJDVEJ-UHFFFAOYSA-N	268.110	2.639	0	50	CFAA	in-vitro
O=C(Nc1cnnn1-c1ccccc1)N1CC[C@@H](C2CC2)C1	630350845	YKRIQKHENOBQNE-CYBMUJFWSA-N	297.362	2.531	0	50	CFAA	
CC(C)c1ccc(CCCN2C(=O)N[C@H](C)C2=O)cc1	170592573	DKJOMSREEMVLOF-GFCCVEGCSA-N	274.364	2.683	0	50	CFAA	
COc1cccc(CNc2cnccn2)c1OC(C)C	225569025	VKKDTBNUJTWPKK-UHFFFAOYSA-N	273.336	2.885	0	50	CFAA	
CC(C)(C)n1cc(N=c2nc[nH]c3[nH]c(Cl)cc23)cn1	754678410	PHYVAFOKTOKJPX-UHFFFAOYSA-N	290.758	2.728	0	50	CFAA	
Cn1cc(N2CCC[C@H](SCCC3CCC3)C2=O)cn1	596422911	POVQUNPRKHQMOI-AWEZNQCLSA-N	293.436	2.839	0	50	CFAA	
COc1ccc([C@H]2CCN(Cc3ncccc3O)C2)cc1	585084345	NWDQYNHLTXKRND-AWEZNQCLSA-N	284.359	2.785	0	50	CFAA	
CCc1noc(NC(=O)c2ccc(F)c(OC)c2)c1C	1529120563	CINYROFFRPPQQK-UHFFFAOYSA-N	278.283	2.945	0	50	CFAA	
Cc1cncc(N[C@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)n1	1529110530	OPUGRPBSZVZMLZ-JXDCTMMDSA-N	287.407	2.917	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)c1ccc(F)cc1O	216408979	BHWHHLHUPOOJHA-UHFFFAOYSA-N	274.295	2.507	0	50	CFAA	
CC(C)c1cc(N2C[C@H](C)OC3(CCC3)C2)ncn1	571674719	YUQYPIRGZWSSHA-LBPRGKRZSA-N	261.369	2.748	0	50	CFAA	
C[C@@H]1COc2ccc(C(=O)NCc3ccncc3)cc21	1615582555	FDTOXKZTGWUQAG-LLVKDONJSA-N	268.316	2.508	0	50	CFAA	
Cc1cc(C)n(-c2cc(NCc3ccccc3)ncn2)n1	5362284	QMBGZLTXDLSXKB-UHFFFAOYSA-N	279.347	2.891	0	50	CFAA	
COc1ccc(C(C)C)cc1S(=O)(=O)NC(C)C	11614102	FTILLMSUIFSWCI-UHFFFAOYSA-N	271.382	2.505	0	50	CFAA	
O=C1C[C@@H](NC2CCCC2)CN1CCCc1ccccc1	15073500	DFGLZOIVRKVZMP-QGZVFWFLSA-N	286.419	2.752	0	50	CFAA	
C[C@H]1CCCCN1C(=O)C1CCN(C(=O)C(C)(C)C)CC1	16625690	AXNCEJKDKLNYNX-ZDUSSCGKSA-N	294.439	2.672	0	50	CFAA	
C[C@H](CCc1ccc(O)cc1)NCc1ccncc1	20140037	RADMTVAQVFSCFL-CYBMUJFWSA-N	256.349	2.898	0	50	CFAA	
CCc1oc2ccccc2c1-c1nccn1[C@H]1CCNC1=O	1875245765	PMRKVTJEYRGLQU-LBPRGKRZSA-N	295.342	2.920	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3c[nH]c4nccc-4c3)cc2)CN1	1875246592	RVMIMXVWESMKSO-HNNXBMFYSA-N	277.327	2.785	0	50	CFAA	
CC[C@]1(C)COCCN1C(=O)C(F)(F)c1ncccc1C	784583376	PUBMLEYTYKAIEF-CQSZACIVSA-N	298.333	2.509	0	50	CFAA	
Cc1nccc(Nc2ccc(NC(=O)C3CC3)cc2)n1	266181865	VKQMSDFSPKBALI-UHFFFAOYSA-N	268.320	2.877	0	50	CFAA	
CC(C)(CNC(=O)Nc1cccc2c1CCNC2)C1CC1	904506087	KAOQQGJMUXGWAO-UHFFFAOYSA-N	287.407	2.890	0	50	CFAA	
Cc1nc(C)c(CN[C@H](c2nnc3ccccn23)C(C)C)[nH]1	930235730	FSAYEPYRALMXPR-HNNXBMFYSA-N	298.394	2.556	0	50	CFAA	
O=C(Nc1cn(-c2ccccc2)nn1)[C@@H]1CC=CCC1	1121321648	UERVZHHKSWTHNC-GFCCVEGCSA-N	268.320	2.562	0	50	CFAA	
O=C(CCc1nc2ccccc2s1)N1CCSCC1	61960448	VVMICRNGASQUGI-UHFFFAOYSA-N	292.429	2.804	0	50	CFAA	
COC(=O)c1ccc(CSc2cccnn2)cc1	341422489	YAYOVGQFXTXPHO-UHFFFAOYSA-N	260.318	2.556	0	50	CFAA	
CCCNc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O	2389846	PMWCDWJVYCHUHC-SNVBAGLBSA-N	271.320	2.804	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccc(Cl)cc1	41942	DQGFSUNCSJBMIO-GFCCVEGCSA-N	293.750	2.781	0	50	CFAA	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1	44432	PSSDDHSCEICJEX-MRXNPFEDSA-N	297.354	2.509	0	50	CFAA	biogenic
COC(=O)c1ccc(C2OCC(C)(C)CO2)cc1	90230	DSOROOVTTRZHBB-UHFFFAOYSA-N	250.294	2.545	0	50	CFAA	
Cc1cc(C)cc(NC2=NS(=O)(=O)c3ccccc32)c1	114587	IWFSXVSDGKRWFX-UHFFFAOYSA-N	286.356	2.864	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)n2nc(C)cc2C)c1	142746	OIQXHYGWSSZMRE-UHFFFAOYSA-N	258.321	2.836	0	50	CFAA	
O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O	335846	NARZOZMHJMTCGC-UHFFFAOYSA-N	276.251	2.539	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)c1cccc(Cl)c1	436053	VGTSEAVKDSQDAG-UHFFFAOYSA-N	274.707	2.691	0	50	CFAA	
O=C(O)CCC(=O)Nc1ccccc1C(F)(F)F	1649179	JLXUZFHDRJQZJJ-UHFFFAOYSA-N	261.199	2.509	0	50	CFAA	
O=C1NCC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	3999261	JMIDETFMZFEBIU-MRXNPFEDSA-N	277.327	2.649	0	50	CFAA	biogenic
CCOc1cccc(C(=O)Nc2nnc(CC)s2)c1	4616530	QTMLONYSBLBCJK-UHFFFAOYSA-N	277.349	2.752	0	50	CFAA	
O=C(NCc1ccncc1)c1cc(Br)cs1	6817078	AGANUVLMLAQGCV-UHFFFAOYSA-N	297.177	2.836	0	50	CFAA	
O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nccc(C2CCCC2)n1	102495866	RBTILIUYZFOQDW-WDNDVIMCSA-N	273.380	2.626	0	50	CFAA	
CN(C)CCN(Cc1cccnc1)Cc1ccsc1	55211184	QXVMUAMIRPMOSA-UHFFFAOYSA-N	275.421	2.707	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCC(=O)NCCCCNC	55119329	SLALGJNHWNMJHP-CQSZACIVSA-N	292.423	2.695	0	50	CFAA	
CC1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1	100560451	UELKDFIWNLGGTL-ZIAGYGMSSA-N	255.317	2.528	0	50	CFAA	
CCCCCN1CCC(n2cc(C3CC3)nn2)CC1	55393615	WUPLOTYDLMRAIA-UHFFFAOYSA-N	262.401	2.983	0	50	CFAA	
COC[C@H](NC(=O)N1c2ccccc2C[C@@H]1C)C1CC1	119998025	SAVXOFVJISKUTB-FZMZJTMJSA-N	274.364	2.572	0	50	CFAA	
COc1cccc(C[C@H](C)NCC2(CO)CCCC2)c1	65408723	KRQLWDYNCKTEDJ-AWEZNQCLSA-N	277.408	2.769	0	50	CFAA	
Cc1onc(-c2cncc(Br)c2)c1C(=O)O	125144171	QGYKNKMZODXPNX-UHFFFAOYSA-N	283.081	2.506	0	50	CFAA	
O=C1CCCc2nc3c(cc21)[C@H](O)Oc1ccccc1-3	1399614	JSIPAJVRNIRAKZ-MRXNPFEDSA-N	267.284	2.651	0	50	CFAA	
O=C(O)c1ccc(Cl)cc1NC(=O)C(F)(F)F	3119242	ZGZSLIZGVJSLCF-UHFFFAOYSA-N	267.590	2.539	0	50	CFAA	
CCCn1ccnc1CN1CCCC[C@@H]1c1nc(C)no1	215402129	SLMVVDFFQYCZJX-CYBMUJFWSA-N	289.383	2.712	0	50	CFAA	
CC(C)CCNC(=O)Cc1csc(-n2cccc2)n1	30819529	OXSUKOUTIGEGGR-UHFFFAOYSA-N	277.393	2.639	0	50	CFAA	
CC(C)c1nnc(N2CCN(C3CCC3)C[C@H](C)C2)o1	450541025	PWUGCIIYSPKIOO-LBPRGKRZSA-N	278.400	2.504	0	50	CFAA	
CC[C@H]1CN(CCn2cncn2)CC[C@H]1c1ccccc1	241326154	LZQBVWKWBCVNTA-DOTOQJQBSA-N	284.407	2.794	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](O)CN2c2ccc(F)cn2)c1	285188813	VXTUOZSYSCBMAM-HIFRSBDPSA-N	288.322	2.542	0	50	CFAA	
CC(C)(O)CCc1ccc(CN2CCC[C@@H]2CCO)cc1	72412012	SSRVLMIVISKIII-QGZVFWFLSA-N	291.435	2.737	0	50	CFAA	
COc1ccc2c3c([nH]c2c1)C1=CCCC(=O)N1CC3	71772176	YLXCNZMFMJDPEU-UHFFFAOYSA-N	268.316	2.696	0	50	CFAA	
CCc1cccc(NC(=O)CN(C)Cc2nccs2)c1	175113655	WQJKRYDGSJZWEF-UHFFFAOYSA-N	289.404	2.776	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2cc(C)n(C)c2C)C1	222587802	PBQANQPOHYCHPP-AWEZNQCLSA-N	278.396	2.673	0	50	CFAA	
O=C1CCCC(=O)N1Cc1ccccc1OC(F)(F)F	95497710	HAOKZYKWLQYPFG-UHFFFAOYSA-N	287.237	2.624	0	50	CFAA	
COc1c(C)cccc1-c1nc([C@@H]2CCOC2)no1	96130490	YDYADPHWXHJRSN-SNVBAGLBSA-N	260.293	2.558	0	50	CFAA	
Cc1cc2nc(CNC(=O)NC3CCC3)[nH]c2cc1C	426498768	VBGFUPYRTPDMCF-UHFFFAOYSA-N	272.352	2.531	0	50	CFAA	
CC[C@@H](O)Cn1ncnc1CCCc1ccc(Cl)cc1	91493112	DRMBJJIKZLAMEC-CQSZACIVSA-N	293.798	2.878	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2CCCC[C@H]2C)cc1	243885697	ABONSXHZHXQBBR-CABCVRRESA-N	263.381	2.609	0	50	CFAA	
CC[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC	601013412	VXGLXAICCVIFCH-QWRGUYRKSA-N	271.357	2.585	0	50	CFAA	
CN1CCCCC[C@H]1C(=O)NCCCOC1CCCCC1	534669096	FITHHKBPXYAKQU-INIZCTEOSA-N	296.455	2.716	0	50	CFAA	
Cc1cc(C)n(-c2ccccc2CN2CCC[C@H]2C(=O)O)n1	534585955	NWCNCGCQHMPEIC-INIZCTEOSA-N	299.374	2.538	0	50	CFAA	
COCC1(n2cnc3ccc(Cl)cc3c2=O)CCCC1	584891530	AWNJRKINWHVKLB-UHFFFAOYSA-N	292.766	2.966	0	50	CFAA	
O=C(N[C@@H]1CCOc2c(Cl)cccc21)C12CC1C2	1875358796	KHCQYGHSBQFOAZ-IYXOAMITSA-N	263.724	2.690	0	50	CFAA	
FC1(F)C[C@H]1n1ccc(-c2cnn(-c3cccnc3)c2)n1	1875331728	AHAKIUVQGSZJAA-CYBMUJFWSA-N	287.273	2.711	0	50	CFAA	
C[C@@H]1c2sccc2CCN1CC(=O)N1CCCCC1	880378193	PSCSSADJHJDYDQ-GFCCVEGCSA-N	278.421	2.680	0	50	CFAA	
COC(=O)c1ncc(Br)cc1C(F)(F)F	47202259	YRYMNZJJAFOWHH-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	in-vitro
C/C=C(\C)C(=O)OCC(C)(C)C1OCC(C)(C)CO1	584908274	PKUKDTLFPYJZTQ-YRNVUSSQSA-N	270.369	2.921	0	50	CFAA	
Cn1cc(C2=CCCN(C(=O)C[C@H]3C[C@H]4CC[C@H]3C4)C2)cn1	585126812	IXWMVVMYFQYLPA-OFQRWUPVSA-N	299.418	2.862	0	50	CFAA	
COc1ccnc(N[C@@H]2CCCOc3cc(F)ccc32)n1	302077938	ZABXYEAGZSGJQE-GFCCVEGCSA-N	289.310	2.950	0	50	CFAA	
c1cncc(CNCCc2ccc3[nH]ccc3c2)c1	408515715	NTBOPAOKJWTDQD-UHFFFAOYSA-N	251.333	2.895	0	50	CFAA	
Cc1cc(CNc2ccc3oc(=O)[nH]c3c2)c(C)o1	170608725	OBXIYBLXPQHCLX-UHFFFAOYSA-N	258.277	2.943	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1occc1C	225171112	PYYOYYPECLXTEJ-AVGNSLFASA-N	291.347	2.534	0	50	CFAA	
CCC(=O)N1C[C@]2(C)CN(Cc3ccccc3)C[C@@]2(C)C1	705930660	BDECKZMISXMLCA-ROUUACIJSA-N	286.419	2.767	0	50	CFAA	
CCCNc1ccccc1NC(=O)[C@@H]1CCCCC(=O)N1	194472881	DVDSARXYJRCXJD-AWEZNQCLSA-N	289.379	2.506	0	50	CFAA	
Cn1ncc(C2CC2)c1CNc1nc2ccc(F)cc2n1C	656772658	VQILWQBTRQYNGU-UHFFFAOYSA-N	299.353	2.935	0	50	CFAA	
CC(C)N1CCCC[C@@H]1COc1ccc(CCO)cc1	663994936	AWXUDOAJZAHHDR-MRXNPFEDSA-N	277.408	2.863	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)CN1CCCCCC1	1506421606	KEVDXEFOPKUGGZ-MRXNPFEDSA-N	296.455	2.670	0	50	CFAA	
Ic1cccc2cccnc12	30678138	OBEGSKDGFBFMFJ-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	in-vitro
Cc1ccc2ncc(CNC3(CO)CCC3)cc2c1	1615002028	WOKXBJPAPCMJAD-UHFFFAOYSA-N	256.349	2.548	0	50	CFAA	
c1ccc2c(-c3nnc(N4CCOCC4)o3)cccc2c1	1772491507	WQOHCYSLCGYMCG-UHFFFAOYSA-N	281.315	2.726	0	50	CFAA	
c1cc(CN2CCC[C@]3(CCc4c[nH]nc43)C2)cs1	1775979997	QYFMDUKTAUWFKN-HNNXBMFYSA-N	273.405	2.951	0	50	CFAA	
NCc1nnc(N2CCC[C@@H](c3ccc(Cl)cc3)C2)o1	1772707879	WWBPNCQJNCRFQP-LLVKDONJSA-N	292.770	2.566	0	50	CFAA	
CCOC(=O)c1c(C)n[nH]c1Nc1ccc(OC)cc1	5386708	UKRWSROGURFHKZ-UHFFFAOYSA-N	275.308	2.647	0	50	CFAA	
CCCOc1ccc(/C=C2/SC(=N)NC2=O)cc1OC	5853591	QMZDYJVQAIQAQT-XYOKQWHBSA-N	292.360	2.623	0	50	CFAA	
COc1cc(S(=O)(=O)Nc2ccccn2)c(C)cc1C	12560537	NQEKVWQDIMHIAX-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
NC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1	12671636	ODDFWHAYHZONTA-UHFFFAOYSA-N	280.283	2.784	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N2CCCCCC2)c1	16577642	SCRKAIZSOXGLJM-UHFFFAOYSA-N	267.394	2.701	0	50	CFAA	
Cc1ccccc1C1CCN(C(=O)CCn2cccn2)CC1	264477343	VRNGJYSGPSOGOY-UHFFFAOYSA-N	297.402	2.988	0	50	CFAA	
Cc1cc(F)ccc1Cn1ccnc1[C@H](O)c1cccnc1	810000409	YGUVRVANLQMDKF-MRXNPFEDSA-N	297.333	2.856	0	50	CFAA	
O[C@@H]1CCOc2ccc(-c3cc(C(F)(F)F)n[nH]3)cc21	844235096	WPGRNSAUUATGMF-SNVBAGLBSA-N	284.237	2.911	0	50	CFAA	
O=C(NCCN1CCc2ccccc21)c1cccs1	22147459	FWQKMQAXFGSRCA-UHFFFAOYSA-N	272.373	2.541	0	50	CFAA	
COC(=O)C[C@@H]1CCCN(Cc2ccccc2F)CC1	253425512	DBXOQPXMVOJYNM-CYBMUJFWSA-N	279.355	2.991	0	50	CFAA	
CN(C)c1ccc(NC(=O)C2(N)CCCC2)cc1Cl	37768924	NWAUINLINWJBCZ-UHFFFAOYSA-N	281.787	2.616	0	50	CFAA	
COc1ccc([C@@H](C)N(C)Cc2cc(C)n[nH]2)cc1	65371466	BSAIWUZRUAUQOA-GFCCVEGCSA-N	259.353	2.920	0	50	CFAA	
O=C1CC2(CCCCC2)CN1Cc1cncs1	95496495	CKESRDXXXPOAPE-UHFFFAOYSA-N	250.367	2.826	0	50	CFAA	
Cc1nnc(CN2CCC[C@H]2c2cccnc2)s1	347002141	UUZRYXRFKKYYRO-LBPRGKRZSA-N	260.366	2.579	0	50	CFAA	
Fc1cc2nc(N[C@@H]3[C@H]4COC[C@H]43)sc2cc1F	2325775419	GFYIARMHRLLFHK-ZVVJDGAVSA-N	268.288	2.631	0	50	CFAA	
Cc1cc(F)sc1C(=O)N1CC(Oc2nccs2)C1	2325780312	XLUFTYMQVNJRAG-UHFFFAOYSA-N	298.364	2.556	0	50	CFAA	
Cc1nsc(C)c1C(=O)Nc1cc(Cl)ncc1CO	2325782326	OIKQANFQCGPHGO-UHFFFAOYSA-N	297.767	2.553	0	50	CFAA	
Cc1cnc(-c2ccccc2NC(=O)c2cc(N)cn2C)[nH]1	2325862642	BABYBOFPOVQOSL-UHFFFAOYSA-N	295.346	2.558	0	50	CFAA	
C[C@@H](NC(=S)NCc1ccncc1)c1ccccc1	72009	WZESFECOWWNXME-GFCCVEGCSA-N	271.389	2.807	0	50	CFAA	
COc1ccc(Nc2nc(C)cc(C)n2)c(OC)c1	150117	NRMAGCKMWWWDQN-UHFFFAOYSA-N	259.309	2.854	0	50	CFAA	
O=C(CN1C2=NCCCN2c2ccccc21)c1ccccc1	292891	MVUGYMAESNOJBT-UHFFFAOYSA-N	291.354	2.956	0	50	CFAA	
Cc1ccc(N2C(=O)CC[C@]2(C(N)=O)c2ccccc2)cc1	301840	JOECQASXPNGRAV-GOSISDBHSA-N	294.354	2.503	0	50	CFAA	
O=C(CSc1ccccn1)N1CCc2ccccc2C1	477708	VNHROODSXFIZPC-UHFFFAOYSA-N	284.384	2.759	0	50	CFAA	
Cc1cc(=O)oc2cc(NC(=S)N3CCCC3)ccc12	621408	JPLAYAMXAITPLM-UHFFFAOYSA-N	288.372	2.894	0	50	CFAA	
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCO2)cc1	2083612	WEDABFJUBIFUAY-CQSZACIVSA-N	291.347	2.761	0	50	CFAA	
CC(=O)Nc1ccc(I)c(C)c1	2519649	YEOVSFSLVPTZSH-UHFFFAOYSA-N	275.089	2.558	0	50	CFAA	
CC(C)(C)c1ccc(OCCCCNCCO)cc1	2899649	IHFBZBPIWGOPME-UHFFFAOYSA-N	265.397	2.725	0	50	CFAA	
O=C1C[C@@H](c2ccsc2)c2cc3c(cc2N1)OCCO3	4488815	VNMFLSUEYXEXKE-JTQLQIEISA-N	287.340	2.993	0	50	CFAA	
C[C@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CCCO1	6740971	VBXICPNKSKXZMQ-JOYOIKCWSA-N	253.729	2.637	0	50	CFAA	
CNC(=O)c1cccc(OCCOc2ccccc2)c1	6746501	BNMAEBYCJFEZKE-UHFFFAOYSA-N	271.316	2.504	0	50	CFAA	
CC(C)c1csc2nc(-c3ccncn3)[nH]c(=O)c12	225566713	YXWFEINPSYWBOY-UHFFFAOYSA-N	272.333	2.565	0	50	CFAA	
Fc1ccccc1C1(CNc2ncnc3oncc23)CC1	225504385	VJANXAGWYHUCSS-UHFFFAOYSA-N	284.294	2.901	0	50	CFAA	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1Cc1ccccc1	100771489	OUGCHYRTQPEQEX-OLZOCXBDSA-N	275.735	2.704	0	50	CFAA	
O=C(CC(=O)Nc1ccccc1F)Nc1ccc(F)cc1	57291839	WQNWLHHHBROJBP-UHFFFAOYSA-N	290.269	2.932	0	50	CFAA	
COC1(C)CN(C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)C1	347671506	RLRBICZOIXHSMP-QWHCGFSZSA-N	279.767	2.691	0	50	CFAA	
Cc1ccc(-n2nc(C)nc2-c2ccncc2)cc1	65527459	SUVSRGAMSVTOKW-UHFFFAOYSA-N	250.305	2.946	0	50	CFAA	
CCOc1ccc(Br)cc1C(=O)N(C)C	20117221	PRSOPRZKTKLBPD-UHFFFAOYSA-N	272.142	2.550	0	50	CFAA	
COc1ccc(F)c(-c2cc(C)cnc2-n2cnnc2)c1	67472649	VHMVXQSYMFYMSN-UHFFFAOYSA-N	284.294	2.785	0	50	CFAA	
C=C(C(=O)OC)[C@@H](OC(C)=O)c1ccc(Cl)cc1	38285507	SUCGWHZXYIZOIK-GFCCVEGCSA-N	268.696	2.673	0	50	CFAA	
Cn1ncc(C(=O)NC2CCCCCC2)c1-n1cccc1	30863592	VZWDRJHVAAPVOF-UHFFFAOYSA-N	286.379	2.663	0	50	CFAA	
Oc1cc(I)ccc1Br	37597649	VRITXTVQJJMQIT-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	
FC(F)(F)c1nc(NCc2ncc[nH]2)nc2c1CCCC2	65398637	UUKGUVYITYZPNG-UHFFFAOYSA-N	297.284	2.709	0	50	CFAA	
O=C(c1ccncc1)N1CCS[C@@H]1c1ccccc1	1516334	RTPYEIPXSXERFR-OAHLLOKOSA-N	270.357	2.969	0	50	CFAA	
CC(=O)c1ccc(C(=O)N[C@H](C)c2c(C)n[nH]c2C)s1	216039964	LBTBHBVBBZHLSB-SSDOTTSWSA-N	291.376	2.782	0	50	CFAA	
C[C@@H]1CCc2[nH]c(=O)c(C(=O)Nc3ccccc3)cc2C1	71385303	ZHGFIDGNBFDBNW-LLVKDONJSA-N	282.343	2.752	0	50	CFAA	
Cn1nccc1-c1ccccc1CN1CCC[C@](C)(O)CC1	335889556	DDANITTVNIXYBZ-SFHVURJKSA-N	299.418	2.824	0	50	CFAA	
c1cc2c(cc1-c1noc([C@@H]3CCCCO3)n1)CCO2	154742757	WASLCIMEZXNNMI-ZDUSSCGKSA-N	272.304	2.913	0	50	CFAA	
Cc1cc(NC[C@@H](C)n2ccnc2)n2nc(C)c(C)c2n1	72411129	LXXRBSVTWBJIMS-LLVKDONJSA-N	284.367	2.524	0	50	CFAA	
CCCn1ccnc1CN1CCN(C)[C@H](c2ccccc2)C1	215279100	OMZAGCBHUDUEEA-KRWDZBQOSA-N	298.434	2.782	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1CC[C@@](C)(C(=O)O)C1	237542037	SRGDVZCPHMNMQL-CXAGYDPISA-N	289.375	2.812	0	50	CFAA	
CCc1nc(CN(C)Cc2cccc(Cl)c2)n[nH]1	185171078	DAUGYHOMMNMKOV-UHFFFAOYSA-N	264.760	2.653	0	50	CFAA	
C[C@H]1C[C@@H](NC(=O)N(C2CC2)[C@H](C)C2CC2)c2nccn21	334108007	ZNBWJNMRQWWDLQ-MISXGVKJSA-N	288.395	2.861	0	50	CFAA	
CC(C)c1cc(N(C)C[C@@H]2CCCCO2)n2nccc2n1	72409991	AXGJHSDXBZOJEZ-ZDUSSCGKSA-N	288.395	2.858	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@@]12CCCNC2	76914433	FCORNWMUPZYZIJ-MRXNPFEDSA-N	274.364	2.541	0	50	CFAA	
C[C@H]1CN(Cc2cn(C)nc2C(F)F)CC2(CCC2)O1	335461826	CABRCULBJJKVHA-JTQLQIEISA-N	285.338	2.501	0	50	CFAA	
O=C(N[C@@H]1CCCOC1)c1ccc(N2CCCCC2)cc1	173391118	LCIVQOABKISQNW-OAHLLOKOSA-N	288.391	2.586	0	50	CFAA	
CC1(C)CCS(=O)(=O)c2c(C3CC3)cc(C=O)cc21	222984750	HDWDGZDLADTRLG-UHFFFAOYSA-N	278.373	2.832	0	50	CFAA	
CC[S@](=O)[C@H]1CCCC[C@H]1NCc1csc(C)n1	241884863	SYKPMURMAYLKBA-VBHSOAQHSA-N	286.466	2.621	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)NCc3ccccn3)n[nH]2)cc1	44839132	IUQPTBLTSVUJDW-UHFFFAOYSA-N	292.342	2.710	0	50	CFAA	
Cc1ccccc1N1CCN(CCC(C)C)CC1=O	82134717	XHJZUHFCKRSPSQ-UHFFFAOYSA-N	260.381	2.690	0	50	CFAA	
Cc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)nn1C	426370248	WTMODPZYZKUNRW-LBPRGKRZSA-N	270.380	2.947	0	50	CFAA	
NC1CC(c2cc(NC3(C4CCCC4)CC3)ncn2)C1	220717690	MTWMVLXFAARWTL-UHFFFAOYSA-N	272.396	2.816	0	50	CFAA	
Cc1c(NC(=O)CN(C)C(C)C)cnn1C1CCCC1	192997801	DAPQIPQERTXNGF-UHFFFAOYSA-N	278.400	2.585	0	50	CFAA	
O=C1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@H]3C13CC3)[C@H]1C=C[C@H]2C12CC2	239308785	GYWMLOSJTJRYQU-STLXHVAGSA-N	292.378	2.795	0	50	CFAA	
COc1cc(CN2CC[C@@H](N3CCCC3)C2)ccc1F	92757350	UCPIDVGBQMJVFA-CQSZACIVSA-N	278.371	2.504	0	50	CFAA	
CCCCOc1cc(F)ccc1[C@@H](C(=O)O)N(C)C	95375661	NHSJNVJOJQEBFD-ZDUSSCGKSA-N	269.316	2.692	0	50	CFAA	
CC(C)c1ccnc(N(C)CCc2noc(C(C)C)n2)n1	95388011	VBRCECLEDGCWAH-UHFFFAOYSA-N	289.383	2.785	0	50	CFAA	
COc1ccc2c(c1)cc(-c1nc([C@@H]3CCOC3)no1)n2C	96135655	VPMDAQMJVBUOQC-SNVBAGLBSA-N	299.330	2.741	0	50	CFAA	
Cc1ccccc1N1CCCN(c2ccncn2)CC1	92061664	GRCAHVNYBXQOSO-UHFFFAOYSA-N	268.364	2.502	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1cccc2ccccc12)N1CC[C@@H](CO)C1	247978943	GYPGPLZNMLLQAZ-JEBQAFNWSA-N	295.382	2.784	0	50	CFAA	
Cc1ccc([C@@H]2CN(C[C@H]3CCCO3)CCO2)c(C)c1	253618283	UGJUIYIUYQFXCM-WBVHZDCISA-N	275.392	2.856	0	50	CFAA	
CCOc1cc(Cl)ccc1C(=O)N1C[C@H]2C[C@H]2C1	628513454	AHLARHPCJGRAIC-AOOOYVTPSA-N	265.740	2.831	0	50	CFAA	
CN(C)[C@H]1CCCN(CCCc2ccco2)CC1	252503964	VHNNLUGNNNTFQU-AWEZNQCLSA-N	250.386	2.628	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](CCC2CC2)[C@H]1C(=O)O	261361156	VCRAFQVQBLKLQG-NEPJUHHUSA-N	283.368	2.887	0	50	CFAA	
CC[C@@H]1CN(CCC(=O)O)Cc2ccc(Cl)cc2O1	299788308	QIZMQLUMLCAESE-GFCCVEGCSA-N	283.755	2.788	0	50	CFAA	
C[C@@H](NCCc1nccs1)c1cn2ccccc2n1	570826384	DBIYMNKXCHFGPL-LLVKDONJSA-N	272.377	2.684	0	50	CFAA	
COc1ccc(CC[C@H](C)NCc2csc(=N)[nH]2)cc1	584886127	SMEHXXMKHSRZKF-NSHDSACASA-N	291.420	2.675	0	50	CFAA	
COC(=O)c1cc2ccc(N)cc2n1C(=O)OC(C)(C)C	44138714	NKGLAIWBDIJLNH-UHFFFAOYSA-N	290.319	2.793	0	50	CFAA	in-vitro
CCC1(CNC(=O)N[C@@H]2CCn3ccnc32)CCCC1	1414577387	KGEWYVMFIPNTES-GFCCVEGCSA-N	276.384	2.598	0	50	CFAA	
COc1ccc2c(c1)nc(CN[C@@H](C)c1ccccn1)n2C	186546506	LXRAKKOMKJTHKY-LBPRGKRZSA-N	296.374	2.828	0	50	CFAA	
CC(C)CN1CCN(Cc2ccc3ccccc3n2)CC1=O	187087998	NQHBPNTWAWYDHV-UHFFFAOYSA-N	297.402	2.535	0	50	CFAA	
COc1cc(OC)cc(-c2noc([C@@H]3CCCO3)n2)c1	278304195	XSDFVEQNHYBRHN-LBPRGKRZSA-N	276.292	2.605	0	50	CFAA	
CCc1onc(C)c1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	188705788	TUEMMSZBWJHPBX-RISCZKNCSA-N	294.395	2.726	0	50	CFAA	
Fc1cc(-c2ncco2)ccc1Cn1cc(C2CC2)nn1	664123292	BBFYSANDDYGWJK-UHFFFAOYSA-N	284.294	2.998	0	50	CFAA	
C[C@]12CN([C@@H](C(=O)O)c3cccnc3)C[C@@H]1[C@@H]1CC[C@H]2C1	570226065	OGXCCAXUYBSFEJ-IYXSBWJKSA-N	286.375	2.575	0	50	CFAA	
CCCNC(=O)c1cccc(NC2C[C@@H]3CC[C@H](C2)O3)c1	1615589207	JRUWDFPWKXYYST-MQVJKMGUSA-N	288.391	2.948	0	50	CFAA	
COCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1c(Cl)cccc12	1615613085	QTJRAVXEFIWXCC-SMDDNHRTSA-N	296.754	2.551	0	50	CFAA	
CCn1nc(C)cc1-c1cnn(-c2cscn2)c1	1616034652	KYQIECUBWOSPGJ-UHFFFAOYSA-N	259.338	2.521	0	50	CFAA	
CO[C@H]1CCCN(c2nnc(C)c3ccccc23)C1	1529098403	DWLLUXWAWHSKDH-LBPRGKRZSA-N	257.337	2.553	0	50	CFAA	
O=C(C[C@H]1CC1(F)F)NCc1cc2cc(F)ccc2[nH]1	1857682622	KRIGHGXFTPPLFT-VIFPVBQESA-N	282.265	2.969	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1cccc(O)c1)NCC2	19703129	HUSVDZILYMCMGA-QGZVFWFLSA-N	285.343	2.645	0	50	CFAA	biogenic
Cc1cccc2[nH]c(CNC(=O)C3CCCC3)nc12	155300798	CPUZYLIMYAKJLB-UHFFFAOYSA-N	257.337	2.678	0	50	CFAA	
COc1cccc(C=O)c1OC(=O)c1ccc(F)cc1	308922	OCXHOGXMLDWOHQ-UHFFFAOYSA-N	274.247	2.866	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)co1	336528313	SNOGLZXLUCMXOH-CABCVRRESA-N	289.306	2.675	0	50	CFAA	
Cc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)o1	267416439	LDVUNWWXIWQSMJ-CHWSQXEVSA-N	265.353	2.687	0	50	CFAA	
CCc1onc(C)c1Cn1cnc2scc(C)c2c1=O	917745588	DMUBNCHPVXCAGE-UHFFFAOYSA-N	289.360	2.674	0	50	CFAA	
CC[C@@H](C)[S@](C)(=O)=NC(=O)c1c(Cl)cnn1CC	1875299290	GSZRHVSZMCQUBV-CVJBHZAOSA-N	291.804	2.593	0	50	CFAA	
CN(C)C/C=C/C(=O)NCC1(c2cccs2)CCCC1	1875375654	IAXGENLZKIJTMS-VMPITWQZSA-N	292.448	2.794	0	50	CFAA	
c1cc(OC[C@@H]2C[N@]2CC2CC2)c2ccncc2c1	1875378915	KXXMSWOXJAZVRX-KSSFIOAISA-N	254.333	2.708	0	50	CFAA	
Fc1cnc(-n2cc(-c3ccc(F)c(F)c3)cn2)nc1	1776002814	FKLRKBJKUKCMKT-UHFFFAOYSA-N	276.221	2.747	0	50	CFAA	
COC1(CN[C@H]2CCC[C@@H](C(F)(F)F)C2)CCOCC1	130253638	ZGGKJLOCBCQAKX-NEPJUHHUSA-N	295.345	2.893	0	50	CFAA	
c1cn(CCCN2CCO[C@@H](C3CCCCC3)C2)cn1	253427091	DDJHDHAJTHHMTI-MRXNPFEDSA-N	277.412	2.554	0	50	CFAA	
CCc1sc(C(=O)N2CCC[C@]3(CCNC3)C2)cc1C	289160134	GXVJSBUTQLQBDU-MRXNPFEDSA-N	292.448	2.835	0	50	CFAA	
CCCn1cnnc1CN(C)Cc1sccc1C	65372742	JIWFAARMVQLGKG-UHFFFAOYSA-N	264.398	2.690	0	50	CFAA	
CC(=O)Oc1cccc(N2C(=S)NC(C)(C)C=C2C)c1	50663	QMBIXUKWLVVVNY-UHFFFAOYSA-N	290.388	2.989	0	50	CFAA	
Cc1ccn2c(CNCCc3ccoc3)cnc2c1	2325756286	XZCOXUQTLLOQSC-UHFFFAOYSA-N	255.321	2.568	0	50	CFAA	
C[n+]1ccccc1CC(=O)c1ccc(Br)cc1	26307	ABKAHMCVCKGZSX-UHFFFAOYSA-N	291.168	2.699	0	50	CFAA	in-vitro
O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2	258378	UZUWOKVIPPJUMN-UHFFFAOYSA-N	299.311	2.672	0	50	CFAA	
c1ccc2c(c1)oc1c(NC[C@@H]3CCCO3)ncnc12	537171	FUSKWFMIXSUSJN-JTQLQIEISA-N	269.304	2.967	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)[C@H]2CCc3ccccc32)CC1	2356142186	HUCZWSVAYSWYKL-DZKIICNBSA-N	273.376	2.790	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1nccs1)CC2=O	2703309	IGZWORDPQQWVIC-KGLIPLIRSA-N	278.377	2.867	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NCCc2ccccc2)c(C)c1	2838065	GQYCLEGVOYGUQN-UHFFFAOYSA-N	296.370	2.601	0	50	CFAA	
CC(=O)c1c(C)n(CC(=O)N2CCCC2)c2ccccc12	2876059	UWYUFMBYXOSLLK-UHFFFAOYSA-N	284.359	2.775	0	50	CFAA	
CC[C@@H](C)NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1	2892188	ITRMWKYEQXTJDZ-MRVPVSSYSA-N	288.269	2.559	0	50	CFAA	
CCOCCc1nnc(NC(=O)c2ccccc2F)s1	2937230	VLRCATJWWJZOTM-UHFFFAOYSA-N	295.339	2.509	0	50	CFAA	
O=C(COc1ccc(F)cc1)N[C@H]1C[C@H]2CC[C@H]1C2	106236580	VYJHAVGLDNIOFB-MJVIPROJSA-N	263.312	2.509	0	50	CFAA	
Cc1ccccc1SCC(=O)NC[C@@H]1CCCN(C)C1	67757959	VQDMTQHJCPQWIN-AWEZNQCLSA-N	292.448	2.545	0	50	CFAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CC[C@H](N)C1	67982365	PBSOCRBFIANLBY-ZDUSSCGKSA-N	291.782	2.836	0	50	CFAA	
CC[C@@H](c1nc(-c2ccc(CN(C)C)cc2)no1)N(C)C	351583080	GXDXCOAPBFVICF-AWEZNQCLSA-N	288.395	2.811	0	50	CFAA	
Cc1ccc(CSCC(=O)Nc2ccn(C)n2)cc1	142632853	OGQLZIASKZITIN-UHFFFAOYSA-N	275.377	2.600	0	50	CFAA	
Clc1nc(Cl)nc(NCc2ccccc2)n1	278553	QFEAITOMWXXDME-UHFFFAOYSA-N	255.108	2.791	0	50	CFAA	biogenic
COc1ccc2[nH]cc(CCNC(=O)NC(C)(C)C)c2c1	1385145	HWMSBYRXWQVLAQ-UHFFFAOYSA-N	289.379	2.817	0	50	CFAA	
CN(Cc1nc(C2CC2)no1)C[C@@H]1CCOC(C)(C)C1	215317726	MNQDGWIHAMFDKB-LLVKDONJSA-N	279.384	2.584	0	50	CFAA	
CC(C)=CCC[C@@H](C)CCOC(=O)[C@H]1CCC(=O)N1	34064944	IPCMWVOBEOLDAO-CHWSQXEVSA-N	267.369	2.581	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1ccnn1CC	215505384	KUYGKZKFRVWIKQ-CYBMUJFWSA-N	272.352	2.521	0	50	CFAA	
CCc1nsc(N2CC[C@@H]3[C@@H](CCCN3C3CC3)C2)n1	253431347	ZRXBKFJISWOBID-WCQYABFASA-N	292.452	2.554	0	50	CFAA	
O=C(Nc1cccnc1)c1snnc1-c1ccccc1	36360453	JWSBWULVJOMSMV-UHFFFAOYSA-N	282.328	2.852	0	50	CFAA	
C[C@@H]1CCN(Cc2ccccc2F)[C@H](C(=O)O)C1	129408781	OEQPANWKLFZADY-MFKMUULPSA-N	251.301	2.511	0	50	CFAA	
O=S(=O)(C1CC1)N1CCC[C@H]1/C=C/c1cccs1	368832943	HJNWPKZKKYEHTH-QRGHLMKCSA-N	283.418	2.718	0	50	CFAA	
Cc1ccccc1CN1CCC[C@@H]1C[C@@H](O)c1cnn(C)c1	369225011	HXKCELBFGCDNSJ-QZTJIDSGSA-N	299.418	2.817	0	50	CFAA	
Cc1ncc(CNC(=O)Nc2cn(C)nc2C(C)C)s1	280845657	WSIKLXUKDMZQIP-UHFFFAOYSA-N	293.396	2.630	0	50	CFAA	
C[C@@H]1C[C@@H](CN2CCCN(C3CCCC3)CC2)CCO1	334307772	DOGPIUPIHYORGH-CVEARBPZSA-N	280.456	2.752	0	50	CFAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21	222240325	FIEJMQYTKTTWNL-VDERGJSUSA-N	279.339	2.944	0	50	CFAA	
CC(C)c1[nH]ccc1C(=O)N[C@@H](C(C)C)C(C)(C)O	286396236	DFEPAWSCKDSBEC-ZDUSSCGKSA-N	266.385	2.663	0	50	CFAA	
CC[C@H](NC(=O)Cc1ccncc1)c1ccc(C)cn1	222304177	VKHPZGDGMHEMNS-AWEZNQCLSA-N	269.348	2.595	0	50	CFAA	
C[C@H](O)c1cccc(-c2cccc(-n3cccn3)c2)n1	96148577	DYULDRSMDMWJSH-LBPRGKRZSA-N	265.316	2.988	0	50	CFAA	
CCC(CC)(CN)NC(=O)c1cc(-c2ccccc2)on1	236795169	SETGCWXNSFLGHX-UHFFFAOYSA-N	287.363	2.589	0	50	CFAA	
Cc1nc(N[C@H](C)Cc2ncccc2C)c2c(C)noc2n1	95387512	HNCGOYYSRXMOST-SNVBAGLBSA-N	297.362	2.981	0	50	CFAA	
C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CCCCC1	96153513	QSBNDCDNLQNJCY-AWEZNQCLSA-N	297.402	2.994	0	50	CFAA	
Clc1cccnc1N1CCC[C@H](Cn2ccnc2)C1	96131433	UNODLHZAHJGVPY-GFCCVEGCSA-N	276.771	2.848	0	50	CFAA	
O=C1CCOCCN1Cc1cc(F)cc(C(F)(F)F)c1	95502416	UGABYRUJBAVFSD-UHFFFAOYSA-N	291.244	2.593	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N([C@H]2CC[C@H](O)CC2)C1	247832854	MAMNQXRJHBKVAE-BQFCYCMXSA-N	287.403	2.870	0	50	CFAA	
CNC(=O)c1ccccc1CC[C@H]1COc2ccccc2O1	244773711	PFAOWEXZYZXRBV-AWEZNQCLSA-N	297.354	2.819	0	50	CFAA	
CCN1Cc2ccccc2C[C@@H]1C(=O)N1CC=C(C)CC1	252480273	BZFYCHGPNIQVOI-QGZVFWFLSA-N	284.403	2.612	0	50	CFAA	
CCn1ncc(C)c1NC(=O)[C@H](OC)c1ccccc1	618439657	LQUQOBZPOZYYLE-CYBMUJFWSA-N	273.336	2.538	0	50	CFAA	
Cc1[nH]nc2c1CN(C[C@@H](C)c1ccccc1)CC2	670473132	ZSOFTGYADQOLFN-GFCCVEGCSA-N	255.365	2.880	0	50	CFAA	
Cc1ccc(C)c(O[C@H](C)C(=O)NCc2ccco2)c1	13710393	KXLUYLXXVYPWQU-CYBMUJFWSA-N	273.332	2.980	0	50	CFAA	
CC[C@@H]1C=CCN1S(=O)(=O)c1cc(C)ccc1C	952971869	YLAJCTXRIQYTLC-CYBMUJFWSA-N	265.378	2.643	0	50	CFAA	
Cc1nc2ncnn2c(N2CC[C@@H](C)C[C@@H](C)C2)c1C	301787579	XDRXMPGGEITYMN-GHMZBOCLSA-N	273.384	2.614	0	50	CFAA	
c1ccc2oc(CNC[C@H]3CCc4nccn4C3)cc2c1	275362980	BGWHJXCTPGTUFT-CYBMUJFWSA-N	281.359	2.982	0	50	CFAA	
Cc1cc(N[C@H](CO)c2ccco2)ncc1Br	170055125	KUOSGIUJJDZFRG-SNVBAGLBSA-N	297.152	2.891	0	50	CFAA	
Cc1cnccc1NC(=O)NC[Si](C)(C)c1ccccc1	170609757	AOYXSBBQKGOSQJ-UHFFFAOYSA-N	299.450	2.666	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)NCCSC(F)(F)F)C1	170646674	IIRZBFRTKQYSGH-DTORHVGOSA-N	284.347	2.927	0	50	CFAA	
COc1cnccc1[C@H](C)NC(=O)c1ccsc1	189683690	QWOKGLIGELFWKM-VIFPVBQESA-N	262.334	2.643	0	50	CFAA	
CCN(CC)C(=O)c1ccc(N[C@@H](C)COC)cc1	192614406	JXBZHPDTQKJPKV-LBPRGKRZSA-N	264.369	2.615	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H](C(=O)O)C1)c1ccccc1F	584907971	XWOVQOZDDNFLHH-LMMOQWNQSA-N	291.322	2.552	0	50	CFAA	
CCc1c(C)noc1NC(=O)[C@H](OC)c1ccccc1	1506418454	YOIUXMNOSZWZLN-CYBMUJFWSA-N	274.320	2.872	0	50	CFAA	
CCCO[C@H]1CCCN(c2ccc(C(C)C)nn2)C1	1529167889	QQESTDZRSPOBCC-ZDUSSCGKSA-N	263.385	2.995	0	50	CFAA	
C[C@@H](N=c1cc[nH]cc1F)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	1529159609	VVNNSQQWAVALOH-ZBVBZRCCSA-N	290.382	2.774	0	50	CFAA	
Cc1cc(O)cc(C)c1-c1nccn1CC1(C)COC1	1875246507	PZHDRHGWMWMRPF-UHFFFAOYSA-N	272.348	2.909	0	50	CFAA	
CCc1ccc(CN2C[C@@H]3CC[C@H](C2)CN3CC2CC2)nc1	212761449	MQMDIJVMDHUNKV-MJGOQNOKSA-N	299.462	2.950	0	50	CFAA	
CC[C@@H](C)n1[nH]c(=NC(=O)c2ccc(C)o2)cc1C	330699094	XKURXPSSLUMSAB-SECBINFHSA-N	261.325	2.738	0	50	CFAA	
CC(C)O[C@H](C)c1nnc2n1-c1ccccc1CC2	1775980575	CZBGZZWAFMTAQO-LLVKDONJSA-N	257.337	2.852	0	50	CFAA	
Cc1nc[nH]c1-c1nnc2n1C1C[C@@H]3CC2C[C@@H](C1)C3	1775979490	IXFHIGNSWWUETD-JYBOHDQNSA-N	269.352	2.825	0	50	CFAA	
Cc1ncc(CN2CCO[C@@H](CCCC(C)C)C2)n1C	12317637	YSXSFRYHCNVXSM-INIZCTEOSA-N	279.428	2.756	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@@H](CCc2ccccc2C)C1	12575287	ABSRJXQUQNJREL-HNNXBMFYSA-N	295.448	2.989	0	50	CFAA	
Cc1ccc(CC(=O)N2CC(=O)Nc3ccccc32)cc1	14851809	MNBDOHKUXJTGOH-UHFFFAOYSA-N	280.327	2.523	0	50	CFAA	
COc1ccc(OC)c([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c1	16042952	YDBPAMFTYNDWQO-BHYGNILZSA-N	291.391	2.660	0	50	CFAA	biogenic
CN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1	16580046	OXANQAFNYUDBEQ-UHFFFAOYSA-N	287.190	2.817	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccn(C(F)F)n1	1857679592	NUFXLCMYFQQASA-AXFHLTTASA-N	283.322	2.834	0	50	CFAA	
O=C1NCCC[C@H]1n1ccnc1-c1cccc2cnccc12	1857685027	AFUIRYIZDHHHRI-OAHLLOKOSA-N	292.342	2.549	0	50	CFAA	
Cc1ccnc([C@@H](C)n2ccnc2-c2cccnc2O)c1	1875246972	IHGWGXWZIMSDJN-GFCCVEGCSA-N	280.331	2.963	0	50	CFAA	
CN(CCc1ccc(F)cc1)Cc1ncccc1C(=O)O	652398305	PQSINLXYWJWSPO-UHFFFAOYSA-N	288.322	2.593	0	50	CFAA	
Cc1cc2nccc(NC(=O)N(C)Cc3ccoc3C)n2n1	932436513	AQQXKWAIABTKAR-UHFFFAOYSA-N	299.334	2.603	0	50	CFAA	
Cc1ccc(-c2nnn(C[C@@H]3[C@@H](C)C3(F)F)n2)cc1	1875280988	KCNPTANAFSLVDF-MWLCHTKSSA-N	264.279	2.550	0	50	CFAA	
Cc1ccccc1SCC(=O)N[C@@](C)(CN)C(C)C	236644048	MHWPSHOTMFDCDC-HNNXBMFYSA-N	280.437	2.577	0	50	CFAA	
Cc1ccc(CN2CCN(Cc3ccco3)CC2)cc1	19359856	GRCRYNJAJRZGQS-UHFFFAOYSA-N	270.376	2.906	0	50	CFAA	
C[C@@H]1C[C@H]1c1nc(-c2ccc3oc(O)nc3c2)no1	888095466	IGBQCEMFIQNTPJ-HTRCEHHLSA-N	257.249	2.707	0	50	CFAA	
O=C(Nc1c[nH]nc1C(F)(F)F)[C@@H]1CCCSC1	1775984947	ZPJXJROFVXFZRA-ZCFIWIBFSA-N	279.287	2.510	0	50	CFAA	
CS(=O)(=O)c1ccc(CN[C@]23CCCC[C@H]2C3)cc1	631228083	WJBFCPMDKAHBIV-ZFWWWQNUSA-N	279.405	2.512	0	50	CFAA	
Cc1csc(C(=O)NCCc2ccccc2C(=O)O)c1	393372872	PWEZQIMMWFWZJP-UHFFFAOYSA-N	289.356	2.727	0	50	CFAA	
CC(C)CO[C@@H]1CCC[C@H](NCc2cnn3c2CCC3)C1	2325777903	MRPYGBNXDVZXNX-JKSUJKDBSA-N	291.439	2.903	0	50	CFAA	
O=C(NCC1=CCCC1)Nc1cccc2nccnc12	880786128	PCGZDFCTCDLFGE-UHFFFAOYSA-N	268.320	2.862	0	50	CFAA	
COc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1	30069	JJUACWJXQYGXEQ-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	biogenic
N[C@@H](c1ccccc1)P(=O)(O)[C@@H](N)c1ccccc1	186743	GDRKYOFXBSKACL-ZIAGYGMSSA-N	276.276	2.572	0	50	CFAA	
COc1cc2c(cc1OC)-c1nnc(C)n1C(C)(C)C2	282993	NXCSUVBAGFCOCN-UHFFFAOYSA-N	273.336	2.562	0	50	CFAA	
Cc1ccc(C(=O)NCc2cccnc2)cc1Cl	317127	QUGBVHAULPMLGN-UHFFFAOYSA-N	260.724	2.973	0	50	CFAA	
CCOC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12	374418	FVPTYCMINNLCBS-UHFFFAOYSA-N	281.262	2.721	0	50	CFAA	
COc1ccc(OC)c(NC(=O)Oc2cccnc2)c1	395389	CGXNRPGLPAGWHB-UHFFFAOYSA-N	274.276	2.710	0	50	CFAA	
CC1(C)CC(=O)C(=CNc2nc3ccccc3[nH]2)C(=O)C1	444886	WGMJIJRVVRBWGQ-UHFFFAOYSA-N	283.331	2.817	0	50	CFAA	
CCOC(=O)[C@H](O)c1ccc(-c2ccccc2)cc1	457253	BHVZVDKGZPBNNX-OAHLLOKOSA-N	256.301	2.950	0	50	CFAA	
O=C(CN1CCCC1)Nc1ccc2ccccc2c1	811931	CUELYOXKXXXOIO-UHFFFAOYSA-N	254.333	2.874	0	50	CFAA	
Cc1cc(C)cc(NC(=O)CN2CCC(C)CC2)c1	3538696	BQYNQENUUMEIMG-UHFFFAOYSA-N	260.381	2.974	0	50	CFAA	
C[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1ccncc1	4748784	AOCKHEHDODOIQT-LLVKDONJSA-N	294.310	2.679	0	50	CFAA	
Fc1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1Cl	4943022	ZHHZHYOUUQRJPL-UHFFFAOYSA-N	293.689	2.864	0	50	CFAA	
Cc1nnc(N2CCC[C@@H](CN3CCCC[C@H]3C)C2)s1	110710815	CENVOLOKDBVQLR-OCCSQVGLSA-N	294.468	2.937	0	50	CFAA	
COC(=O)c1cc(OC(F)F)ccc1Br	117191455	UECTUFPIUZYTQW-UHFFFAOYSA-N	281.052	2.837	0	50	CFAA	
COc1cccc2c1OC[C@@H](NCc1ccccc1F)C2	23366992	KJQDRZAKGHNTOM-AWEZNQCLSA-N	287.334	2.928	0	50	CFAA	
COC(=O)c1oc([C@H](C)N(C)C[C@@H]2CCC[C@H]2O)cc1C	246152066	SZIOYUUQRMSDON-RWMBFGLXSA-N	295.379	2.528	0	50	CFAA	
c1ccc(COc2ccccc2-n2cnnc2)cc1	65491714	GHBSWRJMPYCIDR-UHFFFAOYSA-N	251.289	2.846	0	50	CFAA	
C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@@H]2CCCN3C	4098400	HXJHQEWSHQXRPH-IPJQOSJUSA-N	274.408	2.681	0	50	CFAA	biogenic,in-vitro
COc1cccc(CC[C@H]2CCCN(CCC(=O)O)C2)c1	72166987	WOWSLNNIHQUEGK-OAHLLOKOSA-N	291.391	2.815	0	50	CFAA	
Cc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)o1	29472877	CSYXFTNUAGZSDX-UHFFFAOYSA-N	297.358	2.756	0	50	CFAA	
C[C@@H]1Cc2cccc3c(=O)c(C(=O)NC4CCCC4)cn1c23	33089060	ICSNJWXNBDRTIY-LLVKDONJSA-N	296.370	2.791	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@H](CO)CC1CCCC1	170612973	MFFWQVSVRYCVPQ-LBPRGKRZSA-N	257.374	2.700	0	50	CFAA	
Cn1ccnc1-c1cc(O)cc(CC[C@@H]2CCCCN2)c1	67818557	HSRLUKQEGMZDAK-HNNXBMFYSA-N	285.391	2.867	0	50	CFAA	
Cc1nn(C)c(C)c1CCC(=O)N(C)[C@@H](C)c1ccco1	65525731	XTUKPQATAMUTQA-ZDUSSCGKSA-N	289.379	2.782	0	50	CFAA	
c1ccc(-c2nccs2)c(CN2CCOCC2)c1	65436276	KBOUFLXZFPOQLV-UHFFFAOYSA-N	260.362	2.642	0	50	CFAA	
C[C@@]1(O)CCN(Cc2ccncc2)C[C@@H]1Cc1ccccc1	67833383	WBZHWNSKYKDDGM-RBUKOAKNSA-N	296.414	2.897	0	50	CFAA	
CCCN(CCC)c1nc(N)nc(N(CCC)CCC)n1	270578	CFVGQIHNTGVCRQ-UHFFFAOYSA-N	294.447	2.707	0	50	CFAA	biogenic
Cc1ccc2nc(CN(C)Cc3cc(C)no3)[nH]c2c1	215015141	HTZRIZFNAJSUJB-UHFFFAOYSA-N	270.336	2.800	0	50	CFAA	
CN(Cc1cccc2ncccc12)C(=O)c1ncccc1O	72425896	IEZYBXVJALKGNU-UHFFFAOYSA-N	293.326	2.608	0	50	CFAA	
Cc1ncsc1CN1CC[C@]2(CCCO2)CCC1=O	72163114	YMURGFPQJBTEDZ-AWEZNQCLSA-N	280.393	2.513	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)c2ccccc2)n1	5579685	VWKPOGQHIDVZER-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	biogenic
CN(C)CCCN(C)Cc1ccc2cc(F)ccc2n1	218785881	SLAOVOHNUNQAER-UHFFFAOYSA-N	275.371	2.757	0	50	CFAA	
Cc1nc([C@@H]2CCCN2CC(C)(C)N2CCCCC2)n[nH]1	215847653	SQUHOTTZFXOQBY-AWEZNQCLSA-N	291.443	2.515	0	50	CFAA	
CCOc1ccccc1-c1nccn1CCN1CCCC1=O	71757031	WHGMJGILCSKRMK-UHFFFAOYSA-N	299.374	2.571	0	50	CFAA	
O=C(c1cnn2c1CCC2)N1CCC(c2ccccc2)CC1	336238612	CJYLCWPPOIGNKI-UHFFFAOYSA-N	295.386	2.849	0	50	CFAA	
COCCN1C[C@H](Cc2ccc(Cl)c(C)c2)CC1=O	220162731	QNLZMXJRJRITBM-CYBMUJFWSA-N	281.783	2.686	0	50	CFAA	
CCOC(=O)c1c(F)ccc(F)c1Br	238300798	OINNREUSPXXOMX-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
CN(CCC[C@H]1CCCO1)c1nccc(-c2ccccn2)n1	97757832	YGRZTNHAESPJMX-AWEZNQCLSA-N	298.390	2.934	0	50	CFAA	
CC(C)[C@@H]1CN(c2ncc(Cl)cc2F)C[C@H]1N(C)C	91664126	XDALLEFZTMRIIF-WCQYABFASA-N	285.794	2.897	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@H](c1cccs1)[C@H]1C[C@@H](O)C1	244794592	QPPUBYJEJCAAGE-WDMOLILDSA-N	290.388	2.627	0	50	CFAA	
COc1ccccc1-n1cccc(Br)c1=O	255189586	QWHFKXHMQVXTAA-UHFFFAOYSA-N	280.121	2.609	0	50	CFAA	
Cc1cccc(C[n+]2cnn(Cc3ccccc3C)c2)c1	252479461	BFRACYNPSWQGJR-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
Cn1c(I)cc2nccc(Cl)c21	261506809	BDVOTZOBWVTDDX-UHFFFAOYSA-N	292.507	2.831	0	50	CFAA	
CCN1CCC(N[C@@H](Cn2cccn2)c2ccccc2)CC1	670454882	RYTOABJOVNZBKS-SFHVURJKSA-N	298.434	2.698	0	50	CFAA	
Cn1ccnc1CCN1CCC[C@H](c2ccccc2)C1	670470885	LCHTYHDDLCTSQZ-INIZCTEOSA-N	269.392	2.842	0	50	CFAA	
O=c1[nH]c2ccc(NC(=S)Nc3ccccc3)cc2[nH]1	13544915	QLGGKDNTXMHQHZ-UHFFFAOYSA-N	284.344	2.665	0	50	CFAA	
O=Cc1ccccc1N1CCN(Cc2ccccc2)CC1	55345827	BDEPGTDKVXMYQP-UHFFFAOYSA-N	280.371	2.821	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CCC[C@@]12CCC[S@](=N)(=O)C2	1554770466	LANKZQYAOAVCOA-DJJJIMSYSA-N	288.413	2.597	0	50	CFAA	
CCc1nsc(N2CCCC[C@@H](SC)C2)n1	301758472	FDWDYOCBSYCWCT-SECBINFHSA-N	257.428	2.822	0	50	CFAA	
CC(C)n1cc(-c2ccnc(N)n2)c2ccncc21	91301409	UCZZBTZALZVWDR-UHFFFAOYSA-N	253.309	2.656	0	50	CFAA	in-vitro
O=Cc1ccc(I)c(Cl)c1	169795958	ZBKQZSOLMBXCLJ-UHFFFAOYSA-N	266.465	2.757	0	50	CFAA	
CC1(C)C[C@@H](NCc2ccc(F)c(Cl)c2)C(=O)O1	170594061	WQTHMSZTRYXMMJ-LLVKDONJSA-N	271.719	2.663	0	50	CFAA	
Cn1ncc2c(NCc3cc4ccccc4o3)ncnc21	170633434	QALWGHKXZSGSQT-UHFFFAOYSA-N	279.303	2.722	0	50	CFAA	
c1cn2c(n1)C[C@H](c1nc(C3CCCC3)no1)CC2	193166518	YGYTXEYOVFREAQ-LLVKDONJSA-N	258.325	2.654	0	50	CFAA	
Cc1nc(CC2CC2)sc1C(=O)N[C@@H](C)CC(C)(C)O	653779632	PQPORAXJUHHLEQ-VIFPVBQESA-N	296.436	2.683	0	50	CFAA	
O=C(O)c1cccnc1CN1CCCCCCCC1	65506864	NGLVQMUQSMLOGX-UHFFFAOYSA-N	262.353	2.936	0	50	CFAA	
Cc1ccsc1CNc1ccccc1O[C@@H]1CC(=O)N1	567888287	WKQHGKZDWUWSHD-OAHLLOKOSA-N	288.372	2.893	0	50	CFAA	
Cc1nc(-c2ccccc2)[nH]c1C(=O)N1CCOCC[C@@H]1C	775594926	BPMTULDLWYNTAO-LBPRGKRZSA-N	299.374	2.636	0	50	CFAA	
COC[C@H]1CC[C@H]1NC(=O)c1cc(C(C)C)c(O)cc1C	1615584516	PAHLASCYLICQDK-IUODEOHRSA-N	291.391	2.979	0	50	CFAA	
Cc1ccc(-c2nnc(SC3COC3)o2)c(C)c1	1616018321	CJSMCBNTXJBEQZ-UHFFFAOYSA-N	262.334	2.844	0	50	CFAA	
c1ccc(COc2cccc(CNC3CC3)c2)nc1	34653411	HOIVAUAUDRZYSG-UHFFFAOYSA-N	254.333	2.913	0	50	CFAA	
CCC1(CC)CN(C[C@H]2CCC(=O)N(C(C)C)C2)CCO1	1775984038	XYSPVYRZDLMOMH-OAHLLOKOSA-N	296.455	2.524	0	50	CFAA	
Cc1nc2ccccn2c1-c1nnc2n1CCCCC2	1772811953	CJLOCKLKGNNMHG-UHFFFAOYSA-N	267.336	2.628	0	50	CFAA	
CCC(=O)OC[C@@]12CO[C@H](C)[C@@H](C1)C(C)=C[C@H]2C	12652522	CFWHSBTYFLJKKI-CXTNEJHOSA-N	252.354	2.947	0	50	CFAA	biogenic
CCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1	13110563	WFODIYJKQCZWFD-VOTSOKGWSA-N	296.773	2.656	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(F)cc2)C1	13646378	SYZIZDJYIQBFPP-ZIAGYGMSSA-N	292.398	2.924	0	50	CFAA	
CCc1ccc(O[C@@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1	13745014	ANQOBBWNAJLECS-MJBXVCDLSA-N	291.391	2.652	0	50	CFAA	
CCc1c(O)nc(SC)n(-c2ccccc2C)c1=O	16662302	JOOVESNUARVMNO-UHFFFAOYSA-N	276.361	2.531	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)NC[C@H]1CCCO1	6701493	YUXNFIMLPPGXLX-UZZMVUAXSA-N	277.408	2.888	0	50	CFAA	
CCCCn1nc([C@H](C)O)nc1-c1cc(C)ncc1OC	1857677878	PLJJHEDRDNVIFP-NSHDSACASA-N	290.367	2.511	0	50	CFAA	
CCN1CC[C@H](n2ccnc2-c2ccc(F)cc2OC)C1	1857727492	UHUCXVBNJVHNIW-ZDUSSCGKSA-N	289.354	2.965	0	50	CFAA	
C[C@H]1C(O)=NCCCN1C(=O)c1ccc(-c2cnco2)cc1	329979573	JVMACMSVKORQCT-NSHDSACASA-N	299.330	2.533	0	50	CFAA	
CC[C@]1(O)CCN(C(=O)NCC2(C3CCC3)CCC2)C1	333696543	CTIHOGLFVHHRHS-INIZCTEOSA-N	280.412	2.513	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1	238855631	SGOLQBSXYYLCMP-YUTCNCBUSA-N	291.322	2.684	0	50	CFAA	in-vitro
C[C@H](c1ccccn1)N(C)C(=O)[C@@H]1C[C@H]1c1cccnc1	241946711	UNIHWMINFOTWPS-VHDGCEQUSA-N	281.359	2.800	0	50	CFAA	
Cc1cc(C)nc(N2CCC[C@@H]2[C@@H]2C[C@@H](C)CC[C@H]2O)n1	242155994	WUXYZSIHJWZSPR-DANNLKNASA-N	289.423	2.859	0	50	CFAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@@H]2C1	18241297	VMRJYDQIIJKTJM-DVVUODLYSA-N	293.750	2.971	0	50	CFAA	
CC(C)Oc1ccc(S(=O)(=O)Nc2cnsc2)cc1	585129515	MEHDZTXQQVJUIJ-UHFFFAOYSA-N	298.389	2.731	0	50	CFAA	
OCC[C@@H](Cc1ccccc1)NCc1n[nH]c2ccccc12	799351633	SIOXSCFWBKIFTL-HNNXBMFYSA-N	295.386	2.646	0	50	CFAA	
CCO[C@@H](c1noc(-c2nnc3ccccc3n2)n1)C(C)C	904122797	IZBHZOMABZSLMZ-GFCCVEGCSA-N	299.334	2.808	0	50	CFAA	
CCCN(C)C[C@@H]1CCN(c2nccc3ncccc23)C1	1875273816	NPZHNGYOPQDCDM-AWEZNQCLSA-N	284.407	2.798	0	50	CFAA	
Cc1cc(-c2nc(N3CCCC3)no2)c2n[nH]cc2c1	1875281192	URCXVVJCYCONGN-UHFFFAOYSA-N	269.308	2.522	0	50	CFAA	
O=C(N1CCC1)N1CCC[C@H](Cn2cnc3ccccc32)C1	1875298146	PLUUJSVSKSTUFM-AWEZNQCLSA-N	298.390	2.574	0	50	CFAA	
Cc1ccc2nc(Nc3cnn(C)c3)c3ncc(C)n3c2c1	1875380308	LIRJFMFFNHWYNV-UHFFFAOYSA-N	292.346	2.976	0	50	CFAA	
Cc1cnc(CNc2cc(C3CC3)nc(C3CC3)n2)[nH]1	894791124	TWHAOMAUIJXPJS-UHFFFAOYSA-N	269.352	2.875	0	50	CFAA	
O[C@H](CNC1Cc2ccccc2C1)c1ccccc1F	130392507	ONHLRYZEGPNEFJ-QGZVFWFLSA-N	271.335	2.616	0	50	CFAA	
CC(C)c1cc(=NCCOCc2ccccc2)[nH]cn1	353518816	SAEXBWBGYUGLQK-UHFFFAOYSA-N	271.364	2.651	0	50	CFAA	
C[C@H]1CCc2c(C(=O)N3CCC(C)(N)CC3)csc2C1	646994808	XYCNDDCYANKDQV-NSHDSACASA-N	292.448	2.826	0	50	CFAA	
c1ccc2c(c1)CCN(C[C@H]1C[C@@H]3CC[C@H]1O3)CC2	2100548314	XSZFZHJGTVABMH-IXDOHACOSA-N	257.377	2.655	0	50	CFAA	
CCc1ccc(CN2CC[C@H](c3n[nH]c(C)n3)C2)s1	895007761	NEHGQFCELNDNBG-NSHDSACASA-N	276.409	2.727	0	50	CFAA	
CC1(C)CCCC2=C1C[C@H](C(=O)O)[C@H](C(=O)O)C2	121100	BXGNOZXGIOGFOW-ZJUUUORDSA-N	252.310	2.689	0	50	CFAA	biogenic
CCN1CCC(N[C@@H](C)c2ccc(F)cc2)CC1	213540	FRXTVKMLTMOUJU-LBPRGKRZSA-N	250.361	2.961	0	50	CFAA	
CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S	277145	GSWUODWZESJTSQ-UHFFFAOYSA-N	295.364	2.653	0	50	CFAA	
COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O	304201	LCVNFUOIXPMOHT-UHFFFAOYSA-N	267.668	2.831	0	50	CFAA	
Clc1ccccc1-c1nnnn1-c1ccccc1	406343	VTCVHOYXBAMQLD-UHFFFAOYSA-N	256.696	2.983	0	50	CFAA	
CC(C)Oc1ncccc1C(=O)Nc1ccc(F)cn1	340730637	DQJLQHAFCOQERC-UHFFFAOYSA-N	275.283	2.655	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NCC2CCCCC2)cc1	6729281	QFHJAPOIRRMCTP-UHFFFAOYSA-N	297.420	2.944	0	50	CFAA	
CCc1nnc(SCc2nnc(-c3ccccc3)o2)o1	6729466	FLAXDQZCJCFPJH-UHFFFAOYSA-N	288.332	2.974	0	50	CFAA	
CCOc1ccc(C(=O)NC(C)C)cc1Br	8723159	MJCYTBCQWNCRET-UHFFFAOYSA-N	286.169	2.986	0	50	CFAA	
Oc1cc(CN[C@H]2CCc3c(O)cccc32)nc(C2CC2)n1	459488506	OTRHLDOILVSZDP-AWEZNQCLSA-N	297.358	2.542	0	50	CFAA	
OCc1ccc(-c2noc(CCc3ccco3)n2)cc1	20908487	HVOOMETZYMQWKP-UHFFFAOYSA-N	270.288	2.607	0	50	CFAA	
Cn1cc(I)c2cc(F)ccc21	115953742	YEQWMJSBQCJAMA-UHFFFAOYSA-N	275.064	2.922	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccc(COCCN)cc2)cc1	67724022	FAWRTRRDTMQGKW-UHFFFAOYSA-N	298.386	2.531	0	50	CFAA	
Cc1ccc(NC(=O)N(C)Cc2cn(C)nc2C)cc1	2761483	OOQSIWDMISMFLM-UHFFFAOYSA-N	272.352	2.701	0	50	CFAA	
C[C@H]1OCC[C@H]1NC[C@H]1CCO[C@@H]1c1ccccc1	328621981	IEANYVSFELAXQZ-DTZQCDIJSA-N	261.365	2.531	0	50	CFAA	
CCCn1ccnc1CN(CC)CC1CCOCC1	215748492	YRPLSKRXMALUOV-UHFFFAOYSA-N	265.401	2.542	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1nc2ccc(Cl)cn2c1F	215206992	RPQOJYONQADFOR-JTQLQIEISA-N	293.729	2.917	0	50	CFAA	
CCC(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21	71376381	HPGNNHPGNDSFIB-LBPRGKRZSA-N	263.337	2.824	0	50	CFAA	
O=C(NCc1cnc[nH]1)C1(c2ccc(F)cc2)CCCC1	359674015	BPQIBHLOUONIPW-UHFFFAOYSA-N	287.338	2.677	0	50	CFAA	
Cn1cccc1C(=O)Nc1ccccc1CN1CCCC1	75631337	IDYRHDRBVVONBC-UHFFFAOYSA-N	283.375	2.873	0	50	CFAA	
COc1cc(C)nc(N2CC(C)(C)[C@@H]2c2cccnc2)n1	366132717	HBHXXQAZTADXMF-AWEZNQCLSA-N	284.363	2.776	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2cncc(C(=O)O)n2)cc1	215026933	JSZIXCXLJONCFI-SNVBAGLBSA-N	272.304	2.939	0	50	CFAA	
CC(C)c1cc(NC[C@H](C)N2CCCC2)n2nccc2n1	72144952	RZVYLFQMNDDSJV-ZDUSSCGKSA-N	287.411	2.749	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)N(C)C(=O)c1ccc(F)c(O)c1	215380712	WMYRXTHOLMPERJ-SNVBAGLBSA-N	291.326	2.704	0	50	CFAA	
CN(CCn1ccnc1)Cc1ccc([C@H]2CCCO2)s1	215456122	ZABCCFDRORCGFE-CQSZACIVSA-N	291.420	2.928	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2sccc2C(C)C)C1	237204761	RHQRGTJPVWZXRA-LBPRGKRZSA-N	280.437	2.943	0	50	CFAA	
C[C@@H]1CN(c2nnc(C(C)(C)C)s2)C[C@@H](C2CC2)O1	373712807	PCPTVQHSWBVMPH-KOLCDFICSA-N	281.425	2.839	0	50	CFAA	
CN(C)Cc1c(C(=O)N2CC3(CC3)C2)oc2ccccc12	334670554	LSOBBNQIVYCKPI-UHFFFAOYSA-N	284.359	2.730	0	50	CFAA	
C[C@H](N[C@@H]1CCCCC[C@H]1CO)c1cccc(CO)c1	241316963	LWLQNHNSMRXRQH-RRQGHBQHSA-N	277.408	2.771	0	50	CFAA	
Cc1cc(C)c2cc(CN3CC[C@@](F)(CO)C3)[nH]c2c1	339000546	JMWLNPWRUSLUMD-INIZCTEOSA-N	276.355	2.691	0	50	CFAA	
Cn1nc(C(=O)NC2CCC(C(F)F)CC2)cc1C1CC1	458161412	KJEMWPSMJFDXRK-UHFFFAOYSA-N	297.349	2.851	0	50	CFAA	
Cc1coc(C)c1C(=O)NC[C@H](O)C1CCCCC1	285286797	NRARCDLWWOSKQY-ZDUSSCGKSA-N	265.353	2.567	0	50	CFAA	
Cc1cc2cccc(C(=O)N3CCC[C@@]3(C)C(=O)O)c2o1	426597269	RPLXRXFDGUKWLC-INIZCTEOSA-N	287.315	2.821	0	50	CFAA	
O=C(Nc1ccc(OCCCO)cc1)C1CCCC1	286561238	KVCUCTLYIULQJM-UHFFFAOYSA-N	263.337	2.577	0	50	CFAA	
CC(=O)N1CC[C@@H](c2nc(-c3ccccc3Cl)no2)C1	178634101	CUYJXRIDHYJEMA-SNVBAGLBSA-N	291.738	2.726	0	50	CFAA	
CC(C)N1CC[C@H](CN2C(=O)CSc3ccccc32)C1	95358980	GRVCTRDGPJECMR-ZDUSSCGKSA-N	290.432	2.856	0	50	CFAA	
CCOc1ncccc1-c1cc(C)c2nc(C)nn2c1	96164295	KFIIWSURWAHODB-UHFFFAOYSA-N	268.320	2.807	0	50	CFAA	
C[C@@H](CN)Oc1cccc(CN(C)Cc2ccoc2)c1	299781810	WLYWWVVWXSTJRO-ZDUSSCGKSA-N	274.364	2.638	0	50	CFAA	
CCC[C@H](NC(=O)c1oc(CC)nc1C)c1nccn1C	534652044	LBOAIELXSKWACN-NSHDSACASA-N	290.367	2.550	0	50	CFAA	
Cc1ccc2nc([C@H](C)NS(=O)(=O)CC(C)C)[nH]c2c1	821387190	JXRBSCFMDZMPNO-NSHDSACASA-N	295.408	2.508	0	50	CFAA	
CC[C@H](C(=O)NCc1ccc2[nH]c(C)cc2c1)N(C)CC	822555789	NBRLGHBYDOZJQB-MRXNPFEDSA-N	287.407	2.823	0	50	CFAA	
Cc1[nH]nc2c1CN(Cc1cccc3ncccc13)CC2	670433906	NOFJVHNMIVDRML-UHFFFAOYSA-N	278.359	2.825	0	50	CFAA	
COCCC1CCN(C2CSCCSC2)CC1	670461669	NAHHHMOQIVKGKZ-UHFFFAOYSA-N	275.483	2.584	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1	685945214	RGLVOKMPRGRLKL-OLZOCXBDSA-N	274.295	2.716	0	50	CFAA	
CC(C)c1oncc1NC(=O)c1ncc(F)cc1F	1347306432	HYZUDBFFMXQKSI-UHFFFAOYSA-N	267.235	2.724	0	50	CFAA	
Cc1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1C	71327493	PQRYNXKMNNLCBB-UHFFFAOYSA-N	294.314	2.644	0	50	CFAA	in-vitro
NC1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)CC1	204488653	KPBDWUMWYLAIDQ-SNAWJCMRSA-N	299.201	2.956	0	50	CFAA	
O=C1C[C@H](CNc2ncccc2C(F)(F)F)CN1C1CC1	272492992	QFOHELWXCQQCTB-SECBINFHSA-N	299.296	2.523	0	50	CFAA	
COc1ccc(CNC[C@H]2CCO[C@@H]2C(C)C)cc1F	275241398	FLNLBEHKZOOVBQ-CZUORRHYSA-N	281.371	2.985	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNCc1nc2ccccc2n1C	275254646	HERFXMNDCPHAHO-CXAGYDPISA-N	287.407	2.724	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@](C)(O)C1CCCCC1	170611514	VZCNXVXPPSRXAK-HNNXBMFYSA-N	265.353	2.649	0	50	CFAA	
COc1cc(OC)c2ncnc(N[C@@H](C)C3CC3)c2c1	170613099	RFYMHBRDJOUWHD-VIFPVBQESA-N	273.336	2.857	0	50	CFAA	
C[C@H]1CN(C(=O)c2cn(C)cn2)c2cccc(Cl)c2O1	194981931	ZCRXRZOPFFACJY-VIFPVBQESA-N	291.738	2.501	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N[C@H]2COCC2(C)C)cc1	654121069	YRYJABKLQPIUIZ-AWEZNQCLSA-N	277.364	2.629	0	50	CFAA	
CC(C)c1ccc(CNC(=O)[C@@H]2CC(C)(C)CN2)cc1	1875279417	CPPZEQQCQAYNAK-HNNXBMFYSA-N	274.408	2.814	0	50	CFAA	
CCCN1CCC(Nc2ccc(OC)c(OC)c2)CC1	758160	BBFRYJQFNILWAV-UHFFFAOYSA-N	278.396	2.990	0	50	CFAA	
Cc1cccc(C(=O)N2CCC[C@]3(CCC[C@H]3O)C2)c1	1704300187	PSOGICAGIPTKPA-NVXWUHKLSA-N	273.376	2.762	0	50	CFAA	
Cc1nc(N[C@@H]2COC[C@H]2Cc2ccncc2)sc1C	1704358656	QHVMUPHNQLGBII-ZIAGYGMSSA-N	289.404	2.825	0	50	CFAA	
COCCCNC(=O)Nc1cccc(C(F)(F)F)c1	3136936	VGDPUEDTTFXBLM-UHFFFAOYSA-N	276.258	2.863	0	50	CFAA	
Cc1cc(OC[C@@H](O)CNC(C)C)ccc1C(C)C	4950848	BNVPASVLZMPAIV-AWEZNQCLSA-N	265.397	2.856	0	50	CFAA	
COC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1	13329680	OEKXJIVWXUXFSC-UHFFFAOYSA-N	284.315	2.795	0	50	CFAA	
CC(C)C(NS(=O)(=O)c1ccccc1)C(C)C	5014533	VPILIBYDABNQFR-UHFFFAOYSA-N	255.383	2.646	0	50	CFAA	
C[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	13672644	DVHADXGKEICQTF-NSHDSACASA-N	287.812	2.902	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN(c2cncc(N)n2)C1	1857733587	PUIPZUCKTDPYIU-CYBMUJFWSA-N	268.364	2.751	0	50	CFAA	
CCO[C@H]1CCN(C(=O)Nc2nsc3ccccc23)C1	931849864	JAKYODVHHBOJNQ-JTQLQIEISA-N	291.376	2.939	0	50	CFAA	
C[C@@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)c1ccn2ncnc2c1	1875299596	PPHWCWRYMKPIQA-IPYPFGDCSA-N	298.390	2.913	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ncoc2-c2ccccc2F)[C@@H]1C	1875272167	QDBNDQDWLILSKD-NXEZZACHSA-N	274.295	2.961	0	50	CFAA	
Cc1cccc2nc(N[C@@H]3CCC(=O)N[C@H]3C3CC3)oc12	888099083	RCEPKEQQYIGLOQ-RISCZKNCSA-N	285.347	2.605	0	50	CFAA	
COc1ccc(F)cc1CNc1n[nH]c(C(C)C)n1	1775985637	ZQQZATDOSBPZGJ-UHFFFAOYSA-N	264.304	2.688	0	50	CFAA	
CSCc1ccc(C(=O)N2CCCC[C@@H]2[C@@H](C)N)cc1	237384815	YNLKYWIBURNIOR-IUODEOHRSA-N	292.448	2.892	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(C(=O)O)o1	237581981	ZXDCOTPLHFIZNA-VWYCJHECSA-N	277.320	2.771	0	50	CFAA	
Cc1ccoc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O	250875755	PMKHQTPAQNUGNL-MGPQQGTHSA-N	277.364	2.744	0	50	CFAA	
CCC1(O)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H]3C2)C1	251806061	YNCSOMJJFDAVSC-MELADBBJSA-N	265.397	2.576	0	50	CFAA	
CC1(C)CC(N[C@@H]2CCC23CCOCC3)CC(C)(C)N1	374291319	JURNGOBWOLITFE-CQSZACIVSA-N	280.456	2.844	0	50	CFAA	
Cc1nn(C)c2cc(-c3cc(C(F)(F)F)n[nH]3)cnc12	2325773100	SJPMDTOICOAJLS-UHFFFAOYSA-N	281.241	2.686	0	50	CFAA	
C[C@H](C(=O)Nc1c[nH]ccc1=O)c1ccc(F)c(Cl)c1	2325850314	URTGASPBPNVYQR-QMMMGPOBSA-N	294.713	2.910	0	50	CFAA	
C=CC(=O)N1CCC[C@H](OCc2ccccc2F)C1	888099003	ZYMLDIBBIPBFSK-ZDUSSCGKSA-N	263.312	2.519	0	50	CFAA	
Cc1ccccc1NS(=O)(=O)c1ccc(F)cc1	29198	YBRRAUWRFPQWFX-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
CC(C)NC(=O)Cc1ccc(Br)cc1	30532	LKISRCMQMZLEHK-UHFFFAOYSA-N	256.143	2.516	0	50	CFAA	
C[C@H](Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)O	148425	QFOKDBICZPTHPM-NSHDSACASA-N	291.347	2.601	0	50	CFAA	
COc1ccc([C@H](O)c2nc3ccccc3n2C)cc1	184082	MWHISWOUDVYDRH-HNNXBMFYSA-N	268.316	2.664	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)N1CCOCC1	227518	IBXZTNBCFWPDCJ-UHFFFAOYSA-N	254.717	2.513	0	50	CFAA	
COc1ccccc1CNCc1ccc2c(c1)OCO2	275544	MOXFWQPWQPWGMU-UHFFFAOYSA-N	271.316	2.714	0	50	CFAA	
O=S(=O)(NCc1ccccc1Cl)c1ccccc1	318901	ONHYRUGJWSOBKE-UHFFFAOYSA-N	281.764	2.819	0	50	CFAA	
Sc1nnc(-c2ccncc2)n1Cc1ccccc1	408278	CPPAKJNMGGTEHY-UHFFFAOYSA-N	268.345	2.677	0	50	CFAA	
COc1ccc(-c2nc(-c3ccncc3)no2)cc1OC	430458	WTOJPVYQSDMENI-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
Cc1cc(=O)oc2c(C)c(OCC(=O)OC(C)C)ccc12	608778	REHJRFQKNQVXRT-UHFFFAOYSA-N	290.315	2.740	0	50	CFAA	
COc1cc(C(=O)O)c(N)cc1OCc1ccccc1	2599159	CYJFMVXMHCGPSW-UHFFFAOYSA-N	273.288	2.555	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	4263363	ICPDPJXSYVIDQK-CHWSQXEVSA-N	297.420	2.670	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)Nc2ccc(C)cn2)n1	6697223	ULUSHOUYFSQITQ-UHFFFAOYSA-N	294.767	2.808	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(CCOc2cccc(C)c2)C1	6702375	KYWBWUCZGVWJDG-HNNXBMFYSA-N	291.391	2.649	0	50	CFAA	
O=C(Nc1ccn(Cc2ccccc2)n1)c1ccncc1	6703853	PKMXMGHGVNBRRW-UHFFFAOYSA-N	278.315	2.579	0	50	CFAA	
O=C(O)[C@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O	6769836	DUIUKBXBDVBIDC-AWEZNQCLSA-N	285.274	2.607	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CNCC[S@@](C)=O)o1	225395196	AUDJRKHNIMEGNV-HXUWFJFHSA-N	295.379	2.862	0	50	CFAA	
Cc1noc(CN2CCc3cc(F)ccc3[C@@H]2C)n1	225406669	PWOWUNXOSRHFAH-VIFPVBQESA-N	261.300	2.636	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCc1ccccc1	248079624	ABJHTZWHILESBO-IAGOWNOFSA-N	286.419	2.704	0	50	CFAA	
O[C@@H](CN1CCc2ccccc2CC1)c1ccc(F)cc1	116301091	LZIBUNLHHAIHIC-SFHVURJKSA-N	285.362	2.960	0	50	CFAA	
Cc1cc(-c2nnc3sc(-c4cccs4)nn23)[nH]n1	22501946	QTNANEYTJFOBDN-UHFFFAOYSA-N	288.361	2.613	0	50	CFAA	
O[C@H](CN1CCO[C@@H]2CCCC[C@@H]21)c1ccc(F)cc1F	229239552	ODVHXKYCEOLWNT-ARFHVFGLSA-N	297.345	2.642	0	50	CFAA	
Cc1ccccc1C(=O)Nc1cccc(C(=O)O)c1O	1429472	YYMWCYAHFHXIDR-UHFFFAOYSA-N	271.272	2.651	0	50	CFAA	
COC(=O)c1ccc(COc2ccccc2C(C)=O)o1	2534341	VGBDMENSKQYKQS-UHFFFAOYSA-N	274.272	2.848	0	50	CFAA	
Fc1cccc2[nH]c(CN[C@@H]3CCc4n[nH]cc4C3)cc12	436243455	IFGFXFKXDOEUFK-LLVKDONJSA-N	284.338	2.677	0	50	CFAA	
CN(Cc1cccc(F)c1)C(=O)[C@H]1CCCc2nc[nH]c21	335744958	FJIDSYAUGHETRZ-ZDUSSCGKSA-N	287.338	2.627	0	50	CFAA	
Cc1cc(C)nc(CN(C)Cc2ccc(CCN)cc2)c1	216362258	IQMAEXIICVMZKG-UHFFFAOYSA-N	283.419	2.832	0	50	CFAA	
CC[C@@H](COC)NC(=O)N1CCC[C@H]1Cc1ccccc1	129484095	PZRKQFVGHOBKHT-HOTGVXAUSA-N	290.407	2.828	0	50	CFAA	
C=CC(=O)NCc1ccc(C(=O)OC2CCCC2)cc1	171516112	QFSZWGKMBQWLFN-UHFFFAOYSA-N	273.332	2.588	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(Cl)c(F)c1)C1CC(O)C1	219542318	XYULTWGXQIOEEY-ZPPKWKGLSA-N	285.746	2.758	0	50	CFAA	
OC[C@H]1COCCN1Cc1ccc(-c2ccccc2)s1	215643483	WUVCJIOKITUYRQ-AWEZNQCLSA-N	289.400	2.608	0	50	CFAA	
O=C(O)c1ccc2c(c1C(=O)O)[C@@H]1C=C[C@H]3C=C[C@@H]2[C@H]31	216409599	GJAIABJXCAUQMR-CCCLYZFWSA-N	268.268	2.636	0	50	CFAA	
Cc1cc(CC(=O)N2CC[C@@H](c3ccccc3)C2)no1	172119361	MVRQMNDBJWQTQO-CQSZACIVSA-N	270.332	2.542	0	50	CFAA	
BrC1(Br)[C@H]2CCOCC[C@H]21	43761631	KOSPGFARHPFCSF-OLQVQODUSA-N	269.964	2.529	0	50	CFAA	
Cc1cccn2c(CN[C@H]3CCCSC3)cnc12	336617305	ZNUGUMLOINIPJW-LBPRGKRZSA-N	261.394	2.628	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	239039012	FHTDJADPCODJBQ-JKPJVAMOSA-N	279.339	2.553	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CC[C@H](CN)C1	178582431	QFBHOHYLXNLKQO-LLVKDONJSA-N	293.436	2.530	0	50	CFAA	
Cc1cccc(-n2ncnc2[C@@H](C)Cn2nc(C)nc2C)c1	91574198	YIPKGRHWCOORDS-LBPRGKRZSA-N	296.378	2.588	0	50	CFAA	
CCOC(=O)c1cc(CC(F)(F)F)sc1N	145243841	VSJQGYQNIZQQMW-UHFFFAOYSA-N	253.245	2.612	0	50	CFAA	
Cc1nn(C)c2nc(NCc3cc(C4CC4)on3)sc12	96166450	BDGFICPNKSTKHW-UHFFFAOYSA-N	289.364	2.816	0	50	CFAA	
O=[N+]1C(c2cccs2)=CN(O)[C@@H]2CCCC[C@H]21	334157194	ACNYLHNFRVIKIT-NXEZZACHSA-N	251.331	2.841	0	50	CFAA	
CC[C@@H](NC(=O)c1sc(N)nc1C)c1cc(C)ccn1	243956983	CFFHTOCSIIFBFC-SNVBAGLBSA-N	290.392	2.618	0	50	CFAA	
CCOC(=O)c1ccc(Oc2ncccc2CN)cc1	601014833	YQNUFSYQGHRFRM-UHFFFAOYSA-N	272.304	2.509	0	50	CFAA	
CC(=O)c1ccc(C[C@H]2CC(=O)N(c3ccccc3)C2)nc1	252499278	RYENHJQOOMMVJF-AWEZNQCLSA-N	294.354	2.880	0	50	CFAA	
CCc1nc(C)c(C(=O)NCc2nc3cc(C)ccc3[nH]2)o1	293340076	DUWDAKXJSAWRHC-UHFFFAOYSA-N	298.346	2.660	0	50	CFAA	
CC1(C)C[C@H](O)CCN(C(=O)c2ccc3c(c2)CCC3)C1	296991061	PSIKEPQFHUHHRB-MRXNPFEDSA-N	287.403	2.798	0	50	CFAA	
C[C@@H](CN)Oc1cccc(CN(C)Cc2cscn2)c1	299769182	LCCLKUFUTSUYCB-LBPRGKRZSA-N	291.420	2.501	0	50	CFAA	
Cc1ocnc1C(=O)Nc1cccc(N2C(=O)CC[C@H]2C)c1	822376179	VQFNBJOWBAQCQJ-SNVBAGLBSA-N	299.330	2.751	0	50	CFAA	
Cc1ccc(-c2nc(C3CCCC3)n(CCCO)n2)o1	584891541	HZXATHCVMUKFHL-UHFFFAOYSA-N	275.352	2.887	0	50	CFAA	
COC(=O)c1cc(-c2cncc(OC)c2)ccc1F	85210148	DDIZAEXOSLMIMN-UHFFFAOYSA-N	261.252	2.683	0	50	CFAA	in-vitro
CC(C)Cc1nc(=N[C@@H](C)c2ncccc2F)s[nH]1	408523031	GAEJJORAMMSNRQ-VIFPVBQESA-N	280.372	2.866	0	50	CFAA	
C=CC(=O)NCCC(=O)N(C)[C@H](C)c1ccccc1Cl	269429961	KJOQRJPVIWBDRJ-LLVKDONJSA-N	294.782	2.552	0	50	CFAA	
O=C(O)Cc1cccc(NC(=O)C2(C(F)F)CCC2)c1	630142510	AYHHYXWYNXCPPP-UHFFFAOYSA-N	283.274	2.688	0	50	CFAA	
CC1(C)CCCN(C(=O)NO[C@H]2CCCCO2)CC1	166894535	BRZRPTAUXHAZNZ-LBPRGKRZSA-N	270.373	2.666	0	50	CFAA	
Cc1ccc(/C=C/C(=O)Nc2ccc(O)cc2F)nc1	170599385	SGGPWZLKAJYEIE-QPJJXVBHSA-N	272.279	2.887	0	50	CFAA	
COc1cccc(N[C@@H](CNC(C)=O)c2ccccc2)c1	170599981	NMVIKUCFFFQUGI-KRWDZBQOSA-N	284.359	2.985	0	50	CFAA	
OCC[C@@H]1CCC[C@H]1NCc1ccc(Br)o1	191619036	JNKRBWQQWXERNM-GXSJLCMTSA-N	288.185	2.683	0	50	CFAA	
Cc1ccc(CN(C)C(=O)[C@H](C)N2CCc3ccccc32)o1	194943517	IUJRWMOXAASLJU-AWEZNQCLSA-N	298.386	2.998	0	50	CFAA	
CCO[C@@H](C)c1nccn1Cc1ccc2c[nH]nc2c1	657256025	UCLFMQIDFOEPGC-NSHDSACASA-N	270.336	2.905	0	50	CFAA	
COc1cc(C(=O)NC(C)C)ccc1Br	38537177	QANYVTOYDPYJBT-UHFFFAOYSA-N	272.142	2.596	0	50	CFAA	in-vitro
C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccccc1	860184	IAXUCJTWIASDPM-CQSZACIVSA-N	289.400	2.986	0	50	CFAA	
O=S(=O)(NCc1ccc(Cl)cc1)c1ccccc1	93424	TXHKSNIAAZGMGJ-UHFFFAOYSA-N	281.764	2.819	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CCCC12CCC(N)CC2	307708332	IXCJRJXANOPWBH-UHFFFAOYSA-N	254.374	2.657	0	50	CFAA	
CCc1nc(C)c(CN2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)[nH]1	1704329691	AVYAQJSPUHDEOX-JKIFEVAISA-N	291.439	2.654	0	50	CFAA	
CC(C)N1CCC(NC(=O)c2ccccc2Cl)CC1	12382555	IRMRFVJPVCBKRH-UHFFFAOYSA-N	280.799	2.943	0	50	CFAA	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C	5884245	IFMZATDUJLWNNH-MRXNPFEDSA-N	297.354	2.509	0	50	CFAA	
Cc1ccccc1NC(=O)Nc1ccccc1C(N)=O	6731124	VKHGWFHYWMHWQH-UHFFFAOYSA-N	269.304	2.738	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNc2cc(F)ccc2C1	12648514	LIRWIFCVEHXSFC-UHFFFAOYSA-N	266.316	2.988	0	50	CFAA	
C[C@H]1CN(C(=O)c2c(F)cccc2Cl)C[C@H](C)O1	13329268	XOSDVDDJKARRCY-IUCAKERBSA-N	271.719	2.729	0	50	CFAA	
Clc1ccnc2[nH]c(I)cc12	19046105	PNYLOXIZBXVOPD-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(C)C	19823519	WCAAIKAJAUMTSL-UHFFFAOYSA-N	295.379	2.536	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3cnc4ccccc4n3)cc2)CN1	1875247265	IAECVUPIIQCOQF-AWEZNQCLSA-N	289.338	2.900	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1	37933	UOPUHWXWLLBPFB-UHFFFAOYSA-N	255.273	2.976	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCC2)c1cccnc1	1053819	XNKYUUXWRFMNHU-UHFFFAOYSA-N	259.334	2.669	0	50	CFAA	
COc1cc(NC(=O)CCc2ccccc2)ccc1C(=O)O	319966389	KRUHARGZASFGSP-UHFFFAOYSA-N	299.326	2.965	0	50	CFAA	
CCO[C@@H]1C[C@@H]1C(=O)N[C@H](c1ccccc1)c1ccco1	341885921	OEDFRQDFHUJYFE-NUEKZKHPSA-N	285.343	2.910	0	50	CFAA	
CCc1ocnc1C(=O)Nc1cccc(CCC(=O)O)c1	262445355	VEMFUZFNDFMMDW-UHFFFAOYSA-N	288.303	2.507	0	50	CFAA	
Cc1nn(C)c(C)c1C(=O)N1CC[C@@H](Cc2ccccc2)C1	265902802	DCVJBSVDKNTFAA-INIZCTEOSA-N	297.402	2.742	0	50	CFAA	
Cc1ccc(CNC(=O)[C@@]2(c3ccccc3)CCCO2)o1	828237983	BUZRTWZCQOZLBN-KRWDZBQOSA-N	285.343	2.910	0	50	CFAA	
OC[C@H]1CCCN(c2cc(Nc3ccccc3)ncn2)CC1	853649257	SRYHLAMRLKDWFA-AWEZNQCLSA-N	298.390	2.819	0	50	CFAA	
O=C(c1ccccc1)N1Cc2cccnc2N2CCC[C@@H]2C1	871417232	ZBDRNXREJAHZPX-MRXNPFEDSA-N	293.370	2.706	0	50	CFAA	
CC1(C)[C@H](O)C[C@@H]1CC(=O)Nc1n[nH]cc1-c1ccccc1	1875295571	JXZHTSOWMWKDPU-TZMCWYRMSA-N	299.374	2.812	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@](C(=O)O)(C(F)(F)F)C1	1772715969	FIJSWJREJOOPEA-LLVKDONJSA-N	297.273	2.651	0	50	CFAA	
C[S@@](=O)(=NC(=O)[C@H]1C[C@@H]1C(F)F)c1ccc(F)cc1	1775192616	IGPUFSSQBFHOCU-GJPGNPISSA-N	291.294	2.710	0	50	CFAA	
O=C(O)C12CC3(Br)C[C@@](F)(C1)C[C@@](F)(C3)C2	1775954787	JMNKDLIBDGASEQ-TVUZUIDESA-N	295.123	2.989	0	50	CFAA	
CC(=O)c1ccc(N2CCN([C@@H]3CCSC3)CC2)cc1	23282437	CRDRKMOUNFAKCZ-MRXNPFEDSA-N	290.432	2.517	0	50	CFAA	
CC(C)(O)[C@@H]1CCCN1c1ncc(C(F)(F)F)s1	302772386	NKRHZYWXMLJARQ-ZETCQYMHSA-N	280.315	2.902	0	50	CFAA	
CC(C)[C@@H]1CC[C@@H](C)Cc2nnc([C@@H]3CCCN3)n21	2100473613	LXLNSHDYBLDFIN-AGIUHOORSA-N	262.401	2.872	0	50	CFAA	
C[C@H](C(=O)O)N(Cc1c(F)cccc1Cl)C(=O)C1CC1	2325780767	NXJMADVGMGARBS-MRVPVSSYSA-N	299.729	2.691	0	50	CFAA	
Cc1ccc2[nH]c3c(c2c1)CC[C@H](CN(C)C)C3=O	208562	OXADANYEFPTIAA-LLVKDONJSA-N	256.349	2.783	0	50	CFAA	
O=C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1	392930	HNLXFGCMTPMMDN-UHFFFAOYSA-N	278.311	2.667	0	50	CFAA	
COc1ccc(C(=O)Nc2ccccc2OC)cc1	401566	FORCEYYIYKUJGA-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c(Cl)c1	613974	QQCLUILDHVMCAZ-QWRGUYRKSA-N	267.756	2.898	0	50	CFAA	
CC(=O)c1ccc(OCC(=O)Nc2ccccc2)cc1	1470231	DXESJQGQMNZOFZ-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
CCCCOC[C@H]1CN(c2ccccc2)C(=O)CS1	2849299	PIQGPUBCFQPQIT-CQSZACIVSA-N	279.405	2.952	0	50	CFAA	
Fc1cccc(CNCc2ccc3c(c2)OCO3)c1	4110878	SSCUZOXSDBZHAT-UHFFFAOYSA-N	259.280	2.844	0	50	CFAA	
Cc1c(C(=O)O)c(-c2ccc(Cl)cc2)cn1CCO	4235032	DQDODJJXOIKBIS-UHFFFAOYSA-N	279.723	2.807	0	50	CFAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1cccnc1	4993031	NHKKIVRXDIGCND-MRXNPFEDSA-N	298.342	2.892	0	50	CFAA	
CCn1ccc(C(=O)Nc2ccc(Cl)cc2F)n1	6731049	WGWRCJVKKUFZMY-UHFFFAOYSA-N	267.691	2.948	0	50	CFAA	
CCOc1ccc(CN[C@@H](CC)CO)cc1Cl	10474325	AABJZMQAVOSKNE-NSHDSACASA-N	257.761	2.599	0	50	CFAA	
O=C(Cc1ccccc1)[C@H]1C(=O)Nc2ccccc21	100819410	GIJOSBZDOYLKLR-HNNXBMFYSA-N	251.285	2.534	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](c1nc(CC(C)C)no1)C2	225557287	IKJGXIWQKZQYDO-GFCCVEGCSA-N	288.347	2.995	0	50	CFAA	
CCC(CC)CN(CC)C(=O)C[C@H]1CCCCC(=O)N1	225573744	PIXNMSOFBPHTFF-CQSZACIVSA-N	282.428	2.720	0	50	CFAA	
Cc1cc(C)c(-c2cc(NC(=O)C(C)(C)O)n[nH]2)cc1C	913960406	DTAXDJAVAPRPHW-UHFFFAOYSA-N	287.363	2.711	0	50	CFAA	
O=C(NCCC1CC1)c1ccc(OCC(F)(F)F)nc1	174688075	NNJQCIGBICWMNS-UHFFFAOYSA-N	288.269	2.553	0	50	CFAA	
CC1=C[C@H](C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1	101120559	ALNZXRYEMSIDLM-YUTCNCBUSA-N	255.317	2.778	0	50	CFAA	
Cn1c(CNCc2ccccc2)nc2ccccc21	57234734	BKIQMLXVGKGDCL-UHFFFAOYSA-N	251.333	2.863	0	50	CFAA	
COc1cc(OC)cc(-c2cccc3c2O[C@H](CN)C3)c1	67934620	PTJRDYJWPKUPAF-HNNXBMFYSA-N	285.343	2.633	0	50	CFAA	
CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1C	22250703	IVLKYAXZZGBITP-UHFFFAOYSA-N	298.342	2.745	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1C(F)(F)F	229517133	BVKVOGUOPPZBIB-UBHAPETDSA-N	287.281	2.511	0	50	CFAA	
CC1(C)CN(C(=O)/C=C/c2ccc[nH]2)[C@@H]2CCC[C@H]2O1	374204507	JYPXKRQLDPHEGK-SJXIGLKTSA-N	274.364	2.586	0	50	CFAA	
Cc1nn(C)cc1NC(=S)Nc1cc(F)ccc1F	2799017	RVKUUXQIEXMGQI-UHFFFAOYSA-N	282.319	2.816	0	50	CFAA	
Cn1c(N[C@H]2CCC(O)=N[C@H]2C2CC2)nc2ccccc21	329223423	YAEGSANCYUJMBL-WFASDCNBSA-N	284.363	2.883	0	50	CFAA	
CC(C)CC(C)(C)C(=O)N1CC[C@@H]([C@H]2CCOC2)C1	374398646	KLUIVGZXZDFMCA-KGLIPLIRSA-N	267.413	2.944	0	50	CFAA	
CO[C@@H](C)c1nsc(N2Cc3ccccc3CO2)n1	367935698	QLEARCYPQXDKJO-VIFPVBQESA-N	277.349	2.697	0	50	CFAA	
Cn1cc(Cl)c(CN2CCC[C@@H](C(F)(F)F)C2)n1	335544437	OHSDSTISZJRCLT-MRVPVSSYSA-N	281.709	2.848	0	50	CFAA	
CC(C)c1nccc(N2CCC[C@@H](OCC3CC3)C2)n1	373599774	ZILZHIPORJENCL-CQSZACIVSA-N	275.396	2.995	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CC[C@H](N)C2)C1	262649487	UAZAJEGNUUXKDT-JJXSEGSLSA-N	286.419	2.827	0	50	CFAA	
COC(=O)NCCCCN[C@@]1(C)[C@H]2CC[C@@H](C2)C1(C)C	216004464	WDQOCGHPRMIKBZ-XEZPLFJOSA-N	282.428	2.927	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)C[C@H](C)c2ccccc2C)C1	158914022	YNVORQFCQSCTQT-HOTGVXAUSA-N	288.435	2.947	0	50	CFAA	
O=C(O)Cc1ccc(F)c(-c2cccc3c2CCNC3)c1	71754322	NRHAJFGMJOKBSY-UHFFFAOYSA-N	285.318	2.766	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2ccc(O)c(C)c2)C1	77459147	FHALKNUYVHSNCZ-CQSZACIVSA-N	291.391	2.979	0	50	CFAA	
O=C(O)c1cnc(N2CCC[C@@H](c3ccccc3)C2)cn1	263402790	JOYGPYQWIMKGKT-CYBMUJFWSA-N	283.331	2.559	0	50	CFAA	
Clc1ccnc2c(I)c[nH]c12	44712986	QGKROTYYWLVZRN-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
COCC1(CSc2nc3nc(C)cc(C)n3n2)CCC1	291639856	SZLRVLXPPNKXNQ-UHFFFAOYSA-N	292.408	2.650	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc2c(c1)CC[C@H]2N	1535514054	BQIAHSJLYMRGNM-CYBMUJFWSA-N	262.353	2.657	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)Cc1cnn(C)c1	247377066	LFLPECOEIJSNMX-CKEIUWERSA-N	297.402	2.756	0	50	CFAA	
CC1(c2nc(-c3ccccc3)nn2C(C)(C)C)COC1	822310616	LJGQKGOMBYMJGC-UHFFFAOYSA-N	271.364	2.988	0	50	CFAA	
CN(Cc1ncc[nH]1)C(=O)NC1(CC(C)(C)C)CC1	584897504	BKCROOQIUIVPID-UHFFFAOYSA-N	264.373	2.520	0	50	CFAA	
C=CC(=O)N1CCC(OCC2CCCCC2)CC1	1346091687	ZIRTYEVABXUQCY-UHFFFAOYSA-N	251.370	2.760	0	50	CFAA	
CCC[C@]1(CO)CCN(c2cccc(C(C)C)n2)C[C@H]1O	1529104232	MIXWUJHRUXDDHG-NVXWUHKLSA-N	292.423	2.555	0	50	CFAA	
CC(C)(C)n1ncnc1-c1cnc(O)c2ccccc12	952860038	AQOKBGFUDFKBIB-UHFFFAOYSA-N	268.320	2.954	0	50	CFAA	
Brc1cnc2c(cnn2[C@H]2CCCCO2)c1	95631093	HTQOXVPILZLCSJ-SNVBAGLBSA-N	282.141	2.893	0	50	CFAA	in-vitro
O=C(O)[C@@H]1C[C@@H]1Cc1cccc(Br)c1	215902937	GMUDHMQOMVFBPE-WCBMZHEXSA-N	255.111	2.712	0	50	CFAA	
C=CC(=O)N1CC[C@H]2[C@@H](CCCN2Cc2ccccc2)C1	408525927	QDCMTSNREPSPKI-IRXDYDNUSA-N	284.403	2.686	0	50	CFAA	
Cn1ccc(CN2CCC[C@H]2c2nc3c(n2C)CCCC3)c1	275470478	HQSUGFFSLOCXRJ-KRWDZBQOSA-N	298.434	2.975	0	50	CFAA	
O=C(Nc1ccncc1O)c1cc(F)cc2cccnc12	170593643	PXCPISUAIHQECS-UHFFFAOYSA-N	283.262	2.727	0	50	CFAA	
C[C@H]1CSCCN(C(=O)Nc2ccc(Cl)nc2)C1	192207352	JTIIGRAXOOURTM-SECBINFHSA-N	285.800	2.952	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@@H]1Nc1cncc(-n2cncn2)n1	585087253	PGYUYDBHZFAKLZ-NEPJUHHUSA-N	286.383	2.684	0	50	CFAA	
COc1ccccc1-c1nnc2n1CC(C)(C)CC2	1616038265	JZHYKFCKLGXHRI-UHFFFAOYSA-N	257.337	2.926	0	50	CFAA	
C[C@@H]1CN(C(=O)CCCC2CC2)Cc2cncnc21	1616038788	PXUBUYYIRVJONZ-LLVKDONJSA-N	259.353	2.503	0	50	CFAA	
CC(C)c1cc(CN(C)Cc2cscn2)on1	215280550	ZRVZCUGKAZESOR-UHFFFAOYSA-N	251.355	2.887	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCCCOC1CCCC1	1506406706	FUFQGSMSIIVZOR-CQSZACIVSA-N	279.428	2.773	0	50	CFAA	
CCN1CCN(c2ccnc3c(C)c(C)ccc23)CC1=O	1506428837	ZEIWZINSFRNWOX-UHFFFAOYSA-N	283.375	2.520	0	50	CFAA	
Cc1ccc(C)c([C@@H](C)NC(=O)CN2CCC(F)CC2)c1	1506411574	ZJPKGIVLPJRKJQ-CQSZACIVSA-N	292.398	2.915	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)N(C)Cc1nccn1C	252509175	YENORMHEUIHVTA-UHFFFAOYSA-N	277.755	2.654	0	50	CFAA	
FCCCN[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21	230099221	SOYFSAMBNCLAOL-BRWVUGGUSA-N	276.399	2.846	0	50	CFAA	
CC(C)CCC[C@H]1CN(C(=O)Cc2cccnc2)CCO1	12209029	SEHJKEOESLEOCO-INIZCTEOSA-N	290.407	2.678	0	50	CFAA	
CC(C)N1CCC(NC(=O)Cc2ccc(Cl)cc2)CC1	12382515	CYCZZPOPDCWKHB-UHFFFAOYSA-N	294.826	2.872	0	50	CFAA	
CC[C@]1(CCC(=O)N[C@@H](C)c2cccs2)CCC(=O)N1	14966362	FPBYVPXQLHPOAA-NHYWBVRUSA-N	294.420	2.764	0	50	CFAA	
COc1ccc(O[C@@H](C)C(=O)NC2CCCC2)cc1	514409	RHBVXHNSEQQHOF-NSHDSACASA-N	263.337	2.521	0	50	CFAA	
CC1CCN(C[C@@H](O)COC[C@H]2C[C@H]3CC[C@H]2C3)CC1	105606581	DYKNSGQNEZHYSO-MWDXBVQZSA-N	281.440	2.532	0	50	CFAA	
C[C@@H]1CC[C@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@H]2C1	239425935	VMRJYDQIIJKTJM-IEBDPFPHSA-N	293.750	2.971	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCc2ccccc2)C1	6556197	ULKRONYQGUYPJU-BFYDXBDKSA-N	277.408	2.542	0	50	CFAA	
CC1=CC2(CCN(C[C@@H]3CCCCO3)CC2)OCC1	1704300515	WWGCBTHHPXFORZ-HNNXBMFYSA-N	265.397	2.757	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@@H](C)[C@@H](O)CC)C1	863948441	SAMONCWYFOLBIQ-XQQFMLRXSA-N	273.442	2.528	0	50	CFAA	
CC1(C)CN(c2ccncc2C(F)(F)F)CCCN1	952995427	LTDDHJPUACZJAX-UHFFFAOYSA-N	273.302	2.679	0	50	CFAA	
CNc1nc(C)ccc1C(=O)N1CCC(n2cccc2)CC1	1875270508	VMYGGYFAVGMKLY-UHFFFAOYSA-N	298.390	2.711	0	50	CFAA	
C[C@@H](C[C@H]1CCCO1)C(=O)N1CCCCc2cccnc21	1875269692	VTBZZFYFJQQUAI-DZGCQCFKSA-N	288.391	2.956	0	50	CFAA	
C[C@@H]1CN(C(=O)/C=C/c2ccccc2Cl)CC[C@H]1CN	1875276612	INEWZPHWKRZEIP-WDYNUWJLSA-N	292.810	2.797	0	50	CFAA	
N=c1[nH]nc(SC[C@H]2CCCc3cccnc32)s1	1875273891	BYMZJRQQHBSVHT-SECBINFHSA-N	278.406	2.558	0	50	CFAA	
Cn1cnc2cc(OC[C@@H]3C[N@@]3Cc3ccccc3)ccc21	1875379831	XVCBWRBSKYBUDK-YCRPNKLZSA-N	293.370	2.837	0	50	CFAA	
c1ccn2nc(-c3ccc(O[C@H]4CCOC4)cc3)nc2c1	887268269	HCVQIWLQEREOSQ-AWEZNQCLSA-N	281.315	2.564	0	50	CFAA	
C[C@@H](C[C@@H]1C=CCC1)NCCC(=O)N1CCCCC1	1775997329	BQPRFSQMGIBFAM-LSDHHAIUSA-N	264.413	2.723	0	50	CFAA	
CCO[C@@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1	71772252	SDCUQXPVQKVHDQ-OAHLLOKOSA-N	279.355	2.899	0	50	CFAA	
O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@@H]1CCC[C@@H]1O	408470385	UQVWMZOSANEJCK-WCQGTBRESA-N	283.755	2.699	0	50	CFAA	
O=C(O)c1cccnc1-c1ccc2c(c1)OC(F)(F)O2	534649848	MXJNNMIKMFAHTJ-UHFFFAOYSA-N	279.198	2.768	0	50	CFAA	
CN1CCN(Cc2nc(-c3ccoc3)no2)c2ccccc21	111302964	ABWXEDLEKBSHQD-UHFFFAOYSA-N	296.330	2.786	0	50	CFAA	
COc1cc2nc(Cl)c(C=O)cc2c(OC)c1OC	333660	BJNANKCDLJBKRZ-UHFFFAOYSA-N	281.695	2.727	0	50	CFAA	
CCNC(=O)COc1ccc(OCc2ccccc2)cc1	1069045	SBENZQSLRYKJEL-UHFFFAOYSA-N	285.343	2.781	0	50	CFAA	
Cc1ccccc1NC(=O)C(=O)Nc1ccccc1C	1712658	CURRJRVNHCZZST-UHFFFAOYSA-N	268.316	2.881	0	50	CFAA	in-vitro
COc1cc(OC)cc(-c2c(C)nn3cccnc23)c1	2356164067	CTFOCRJXZXXLHW-UHFFFAOYSA-N	269.304	2.722	0	50	CFAA	
CC(C)OC(=O)C[C@](O)(c1ccccc1)C(F)(F)F	3096164	UPZRLVFWOFTJLH-LBPRGKRZSA-N	276.254	2.778	0	50	CFAA	
O=C(O)[C@@H]1Cc2ccccc2CN1Cc1ccccc1	8698928	XAUPAEYPYJHZCK-INIZCTEOSA-N	267.328	2.698	0	50	CFAA	
CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1	59740754	DMHMGFFYSCLTSZ-CHWSQXEVSA-N	282.428	2.576	0	50	CFAA	
O=C1C[C@H]2C[C@H]1c1ccc(I)cc12	101002505	OBOIDPBJUCRFBY-LDWIPMOCSA-N	284.096	2.835	0	50	CFAA	
COc1cccc(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c1	100082189	TVZFHNDKSXIWDI-OLZOCXBDSA-N	291.734	2.717	0	50	CFAA	
COc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1	22146996	VBIKJEWZTWHNII-UHFFFAOYSA-N	293.326	2.694	0	50	CFAA	
Cc1nn(C)c(Cl)c1-c1nc2ccc(C(=O)O)cc2[nH]1	67895840	PSWFAVPOKGETDA-UHFFFAOYSA-N	290.710	2.623	0	50	CFAA	
CCc1nc(CCNC(=O)c2ccncc2Cl)cs1	174280358	PLFNNRBVNVKFHL-UHFFFAOYSA-N	295.795	2.726	0	50	CFAA	
Fc1ccccc1CN1CCC[C@H](NC2CCOCC2)C1	20514392	HAKOHSZLEZVPKB-INIZCTEOSA-N	292.398	2.559	0	50	CFAA	
Cc1cc(NC(=O)c2cccnc2S)ccc1O	151912036	XJZDCBNNNGEONP-UHFFFAOYSA-N	260.318	2.637	0	50	CFAA	
Cc1ccccc1[C@]1(O)CCN(c2ccc3cc[nH]c3n2)C1	72157955	NGLNWPXPLIWRQF-SFHVURJKSA-N	293.370	2.969	0	50	CFAA	
CCOC(=O)c1c(C)nn(-c2ccc(C)cc2)c1C	4038242	QKYTXDOYQSTMNM-UHFFFAOYSA-N	258.321	2.974	0	50	CFAA	
C[C@H](C(=O)N1C[C@@H](C)[C@H]1c1ccccc1)c1cncnc1	328595819	FNYQRKVZIQBYCU-WWGRRREGSA-N	281.359	2.800	0	50	CFAA	
CCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2	4894434	JJLDRQUPIIAPBI-UHFFFAOYSA-N	269.322	2.592	0	50	CFAA	
Cc1cc(=O)n(C2CCCC2)c2nc(Cl)ncc12	72284464	BSKNQSYIDZUXQT-UHFFFAOYSA-N	263.728	2.868	0	50	CFAA	
CCOC(C)(C)C(=O)N[C@@H](CC)c1nccs1	219000077	GLZLYZIEWMPLIB-VIFPVBQESA-N	256.371	2.526	0	50	CFAA	
CO[C@H](Cn1cnc2ccsc2c1=O)c1cccs1	32561741	MHWRJUCOTKNBPX-SNVBAGLBSA-N	292.385	2.907	0	50	CFAA	
COc1ccccc1OC[C@@H](C)NC(=O)C1CCCC1	72117572	QPZSBPKAQLJYRA-GFCCVEGCSA-N	277.364	2.769	0	50	CFAA	
CCN(C[C@@H]1CCCO1)c1cc(C)nc(-c2ccncc2)n1	171830420	OZGSWEODIISETA-HNNXBMFYSA-N	298.390	2.852	0	50	CFAA	
CCn1ncc2[nH]c(-c3cccn3-c3nccs3)nc21	48501561	DISHNFSGTVLVMA-UHFFFAOYSA-N	284.348	2.694	0	50	CFAA	
COc1c(NC(=O)C2=CCCCCC2)c(C)nn1C	131478211	ZOPDWNRTRUOIJU-UHFFFAOYSA-N	263.341	2.566	0	50	CFAA	
C[C@H](c1cccc(-c2ccc(N(C)C)nn2)c1)N(C)C	96139247	KKFVVKPFBKCQAY-GFCCVEGCSA-N	270.380	2.832	0	50	CFAA	
CO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cccc(Cl)c1)CC2	426674301	PHMPDQVAJIHYRU-OWCLPIDISA-N	295.810	2.844	0	50	CFAA	
CN(CCC[C@H]1CCCO1)c1ccnc(C(F)(F)F)n1	91626251	HMIPLANZWAJIMD-JTQLQIEISA-N	289.301	2.891	0	50	CFAA	
O=C(Nc1cccnc1)c1ncn(-c2ccc(Cl)cc2)n1	252497715	QNYVBKRJNCRSSN-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
Cc1n[nH]cc1CN(C)C[C@H]1CCC2(CCCC2)O1	585136318	AMLROMZZIHFOQF-CQSZACIVSA-N	263.385	2.642	0	50	CFAA	
Cc1ccc2nc(CNC3CSCCSC3)[nH]c2c1	584902320	DCUBCBIGLNEESX-UHFFFAOYSA-N	293.461	2.810	0	50	CFAA	
COCC1(CNC(=O)[C@@H](C)N(C)C2CCCCC2)CCC1	670456709	HSSJQWRVROOEDR-CQSZACIVSA-N	296.455	2.572	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)c2ccc(Cl)o2)c2ccccc21	131932211	VUTJXIWKJQVFJK-VIFPVBQESA-N	291.690	2.762	0	50	CFAA	
Cc1cccc([C@H](C(=O)NCCCn2cccc2)N(C)C)c1	952987128	JMZHKZHSBHJQMV-QGZVFWFLSA-N	299.418	2.606	0	50	CFAA	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](C)C[C@H]2C)o1	408099347	VXVUWBDKAFJPIN-HOSYDEDBSA-N	271.382	2.691	0	50	CFAA	
c1ccn2c(CN[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@@H]34)nnc2c1	165637698	KWAGUFLUAQNVKT-NIFZNCRKSA-N	282.391	2.644	0	50	CFAA	
Cc1cc(=O)[nH]cc1C(=O)NCC[C@@H](C)CC(C)(C)C	188946103	OPMBCNBRJQFTAZ-LLVKDONJSA-N	278.396	2.876	0	50	CFAA	
CC(C)(C)NC(=O)c1cccc(NCc2cocn2)c1	192328346	CREXSIQIDJAVGL-UHFFFAOYSA-N	273.336	2.815	0	50	CFAA	
C[C@H](Sc1nnc(O)[nH]1)c1cc(F)ccc1F	194641008	UCRWSPQYWQRWIN-YFKPBYRVSA-N	257.265	2.642	0	50	CFAA	
O=Cc1ccc(Br)cc1N1CCCC1	36985277	UZVCTORVMMDVAN-UHFFFAOYSA-N	254.127	2.862	0	50	CFAA	in-vitro
CC(C)C[C@@H]1CCN(c2cccc(C(=O)N(C)C)n2)C1	1506407121	ITOIIAIWUPXYAD-ZDUSSCGKSA-N	275.396	2.656	0	50	CFAA	
Cc1scnc1[C@@H](C)n1ccnc1-c1ncc[nH]1	1875245092	JVFKGDRYRMCZSS-MRVPVSSYSA-N	259.338	2.647	0	50	CFAA	
NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1	757153	QBYCPBAMDIFCLP-UHFFFAOYSA-N	287.190	2.691	0	50	CFAA	
Cc1ncc(Cl)c(N2CCC[C@@H](Cn3ccnc3)C2)n1	1704303976	DWHXJDYGLTVAMH-LBPRGKRZSA-N	291.786	2.552	0	50	CFAA	
Cc1nccc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)n1	1772807595	ZLLDFVLFXQIRRJ-LLVKDONJSA-N	292.342	2.961	0	50	CFAA	
Cc1ccc2c(c1)CCCN2C(=O)CN1C[C@H]2C[C@]2(C)C1	1772808699	YRHUCIAMTLJMIL-CRAIPNDOSA-N	284.403	2.616	0	50	CFAA	
Nc1ccc(Cn2nnc3ccccc32)cc1Cl	5520883	XDMFCHBHEOJXAT-UHFFFAOYSA-N	258.712	2.715	0	50	CFAA	
COc1ccc(C=O)cc1CSc1nccn1C	12404349	JFLTYSVBUUPAKU-UHFFFAOYSA-N	262.334	2.534	0	50	CFAA	
NCCCc1c(-c2ccc(Cl)cc2Cl)[nH][nH]c1=O	12404571	FFULDQXUZPHFEK-UHFFFAOYSA-N	286.162	2.568	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H](CC(=O)O)[C@H]2CCCO2)c1	16310090	PSCNFQWWGWDCQU-ZIAGYGMSSA-N	291.347	2.512	0	50	CFAA	
Cc1nc(-c2cccnc2)sc1C(=O)N1CCCC1	16648510	RMHZDHLLVGKAHO-UHFFFAOYSA-N	273.361	2.750	0	50	CFAA	
CCc1cc(=O)n2nc(C)c(-c3ccc(OC)cc3)c2[nH]1	18101752	AQQKTQZDOOMWPC-UHFFFAOYSA-N	283.331	2.569	0	50	CFAA	
CC[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2)CC1	19499931	XBSADJOSMMQZQC-AWEZNQCLSA-N	292.423	2.620	0	50	CFAA	
O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)cc1	19733559	CHRICAAGFJFVEE-UHFFFAOYSA-N	283.736	2.846	0	50	CFAA	
C[C@@H]1C[C@@H](N)CCN1C(=O)CCc1ccc(Cl)cc1	237472209	ODYLDPRNXRPNSY-RISCZKNCSA-N	280.799	2.611	0	50	CFAA	
CC(=O)Nc1nc(CN[C@@H]2CC(C)(C)OC2(C)C)cs1	132575812	LAWZDABZYIZRFF-LLVKDONJSA-N	297.424	2.537	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](c2nc(C3(S(C)(=O)=O)CC3)no2)C1	350575060	MRGPTSWWLNSVRI-URLYPYJESA-N	298.408	2.643	0	50	CFAA	
C[C@@H]1c2sccc2CCN1C(=O)[C@@H](O)c1ccccc1	921502347	GNIYSLFGXZKQCA-RISCZKNCSA-N	287.384	2.927	0	50	CFAA	
CC1(c2cc(NS(=O)(=O)c3ccccc3)on2)CC1	1875274121	JTLXRDMKQKSVDP-UHFFFAOYSA-N	278.333	2.527	0	50	CFAA	
C[C@H]1CCCN1C(=O)CCn1cnc2cc(F)c(F)cc21	1875264345	PHYMUGZEGFSJBI-JTQLQIEISA-N	293.317	2.716	0	50	CFAA	
Cc1ccc(Oc2ccc(NC(=O)C3(O)CC3)cn2)cc1C	1875290402	BIUGRJHSLADDGD-UHFFFAOYSA-N	298.342	2.954	0	50	CFAA	
CN(CC12CNC(C1)C2)[C@@H]1CCCc2ccccc21	1875312298	KCABVDHZRVZXRI-ARWYELJZSA-N	256.393	2.748	0	50	CFAA	
O=C1CCCc2ccc(OC[C@H]3C[N@]3CC3CC3)cc21	1875381607	ASBGAYIEIWBPCP-KDOFPFPSSA-N	271.360	2.679	0	50	CFAA	
Cn1nc(C(=O)N[C@@]23C=C[C@@H](CC2)C3)c2cc(F)ccc21	1875312344	LDKQXMCVXVOPNR-QFYYESIMSA-N	285.322	2.551	0	50	CFAA	
Cc1ncccc1CN[C@H]1COCc2ccccc21	334938520	SKZXSYDRCPPTRF-INIZCTEOSA-N	254.333	2.751	0	50	CFAA	
COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)C1	127592	IEMILDRDOSOFOB-UHFFFAOYSA-N	273.332	2.994	0	50	CFAA	
COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C(C)C	1077863	DDNYPGGPXHKNBI-UHFFFAOYSA-N	297.420	2.912	0	50	CFAA	
O=C(O)CNc1ccc(Br)cc1Cl	390059	MHBSIWWMEOMZST-UHFFFAOYSA-N	264.506	2.599	0	50	CFAA	
OC[C@H]1CCCN(Cc2cccc(Br)c2)C1	753259	XDNLUYNNTQXVES-LBPRGKRZSA-N	284.197	2.653	0	50	CFAA	
Cc1[nH]c(C=O)c(Br)c1Br	2166142	CWKDCIICPPTKFX-UHFFFAOYSA-N	266.920	2.661	0	50	CFAA	
CCOC[C@@H](O)CSCc1ccc(Cl)cc1	2497173	VALGTFOEPPCMGO-GFCCVEGCSA-N	260.786	2.971	0	50	CFAA	
Ic1ccc(-c2ncco2)cc1	2540635	BJNRAXNXFISPNV-UHFFFAOYSA-N	271.057	2.946	0	50	CFAA	
COc1ccccc1OCC(=O)NCCCc1ccccc1	3460515	SDQLXQWBEDPBSQ-UHFFFAOYSA-N	299.370	2.823	0	50	CFAA	
COc1cc(CNCc2ccco2)cc(OC)c1OC	4298681	PMKYUHRVKDVASG-UHFFFAOYSA-N	277.320	2.595	0	50	CFAA	
CC1CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)CC1	4840575	ADLAJAQANPRXNG-UHFFFAOYSA-N	296.317	2.598	0	50	CFAA	
CN1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1	6401321	MGNUCLFSCGAOCH-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@H](O)COc2ccccc2F)C1	6468418	YFSDLIXTIDZVDO-MCIONIFRSA-N	281.371	2.543	0	50	CFAA	
CCNC(=O)c1ccccc1NC(=O)c1ccccc1F	6697601	FNRQYFHYTOHTAA-UHFFFAOYSA-N	286.306	2.828	0	50	CFAA	
O=C(NC1CCCCC1)c1nc(-c2cccs2)no1	6745794	PNGWIPLJEOWPNS-UHFFFAOYSA-N	277.349	2.861	0	50	CFAA	
CCc1ccccc1NC(=O)CNC(=O)c1cccc(C)c1	7595984	ANGUJYDSOWQGMS-UHFFFAOYSA-N	296.370	2.926	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)[C@@H]1CC(C(C)C)=NO1	55392999	YISSWEFNCHURFG-ZDUSSCGKSA-N	292.383	2.731	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(=O)O	20357739	KOSPRFUMGCNGFJ-UHFFFAOYSA-N	272.688	2.780	0	50	CFAA	
O=C1CCCN1C[C@@H]1CCCN(Cc2ccccc2)C1	65393732	DUHZSUYMXZBYSH-MRXNPFEDSA-N	272.392	2.521	0	50	CFAA	
Cc1cccc(C(=O)Nc2cc(C(N)=O)ccc2Cl)c1	65362770	PDJFCMNSZXITBI-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
COC[C@H]1CCCN(C[C@@H](C)n2cnc3ccccc32)C1	20515107	QTJRTZZZOZKBGA-CABCVRRESA-N	287.407	2.956	0	50	CFAA	
Cc1ccc(F)cc1-n1ccnc1-c1nccn1C	67982697	VIJAOYSGXYMFRM-UHFFFAOYSA-N	256.284	2.720	0	50	CFAA	
c1ccc2sc(SN3CCOCC3)nc2c1	393947	MHKLKWCYGIBEQF-UHFFFAOYSA-N	252.364	2.636	0	50	CFAA	biogenic,in-vitro
Cc1nnc(N2CCC[C@H](CN3CCCC[C@H]3C)C2)s1	252485992	CENVOLOKDBVQLR-TZMCWYRMSA-N	294.468	2.937	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N[C@H](CC(=O)O)c1ccc(Cl)cc1	252444058	YALBCRQNAKLSFX-GGZOMVNGSA-N	281.739	2.628	0	50	CFAA	
CC(=O)c1c[nH]c(C(=O)NCc2ccccc2Cl)c1	1404000	RLMNJFNAFKKGCM-UHFFFAOYSA-N	276.723	2.801	0	50	CFAA	
CC(=O)c1sc(Nc2ccccc2F)nc1N	1423200	GTXVMBJPEOMMHR-UHFFFAOYSA-N	251.286	2.811	0	50	CFAA	
O=C(O)C(F)(F)[C@@](F)(Br)C(F)(F)Cl	4241432	IFQBWLXWJWDSTE-VKHMYHEASA-N	291.397	2.599	0	50	CFAA	biogenic
O=C(Nc1ccc(C(=O)O)nc1)c1ccc2c(c1)CCCC2	316698410	BQODXCLYRAFAJT-UHFFFAOYSA-N	296.326	2.911	0	50	CFAA	
CN(C(=O)c1cc(F)cnc1Cl)C1CCCC1	234276184	AWPJJSRRQHUXSU-UHFFFAOYSA-N	256.708	2.889	0	50	CFAA	
Cc1nc(C)c(CC(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)s1	216112304	XRFYYOBTMCAVDQ-KPWCQOOUSA-N	290.432	2.807	0	50	CFAA	
Cn1ccc(C(=O)N2CCC[C@H]2c2ccccc2F)n1	35476350	QOUNBGYWIUSLIW-AWEZNQCLSA-N	273.311	2.537	0	50	CFAA	
CC[C@H]1COCCN1Cc1cc(Cl)c(OC)cc1OC	77302355	AZPRCWZIIAIMOS-LBPRGKRZSA-N	299.798	2.968	0	50	CFAA	
Cc1cccc2[nH]cc(CC(=O)N(C)C3CCN(C)CC3)c12	171520201	JMWOFVDSQWAZNZ-UHFFFAOYSA-N	299.418	2.571	0	50	CFAA	
COCC(C)(C)C(=O)N[C@H](C)c1ccc(OC)c(C)c1	215936937	RHCYTFBJQIGPDZ-GFCCVEGCSA-N	279.380	2.853	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N[C@H](CC(=O)O)c1ccccc1Cl	241588224	PAZBOJQAECXGSN-HLUHBDAQSA-N	281.739	2.628	0	50	CFAA	
O=C(CCC1CCOCC1)Nc1cc(C(=O)O)ccc1F	238097893	NDLZBBHQQQKONF-UHFFFAOYSA-N	295.310	2.669	0	50	CFAA	
COc1ccncc1NC(=O)CCO[C@@H](C)CC(C)C	129600347	FWUYRYDKHRXAMR-LBPRGKRZSA-N	280.368	2.870	0	50	CFAA	
CCN(C(=O)c1cn(C(C)C)cn1)c1nc(C)cs1	282649250	HJGOOEYZAWWKOG-UHFFFAOYSA-N	278.381	2.896	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(C(=O)N2CCCCC2)o1	426728352	YIXWWKICQCPNFB-UHFFFAOYSA-N	273.336	2.913	0	50	CFAA	
CCOC(=O)C1(N2CCCCC2)CCC(C)CC1	96026487	PYLZMFXXOOUJHJ-UHFFFAOYSA-N	253.386	2.984	0	50	CFAA	
COCc1nc([C@@H]2CCOC2)nn1-c1cc(C)cc(C)c1	97776083	RBNHEEVORHHBAZ-CYBMUJFWSA-N	287.363	2.534	0	50	CFAA	
CNc1cc(C)nc(C[C@@H]2COc3cc(OC)ccc3C2)n1	91586011	GLPXHAYUMJYHML-GFCCVEGCSA-N	299.374	2.629	0	50	CFAA	
Cc1nn(C)c2nc(N3CCOC[C@@H]3CC(C)C)sc12	96164419	XZOQGNYZAWYZRZ-NSHDSACASA-N	294.424	2.590	0	50	CFAA	
NC(=O)Cc1ccc(C[C@H]2COc3ccccc3C2)cc1	91808372	BRXYZZLANWCSBG-OAHLLOKOSA-N	281.355	2.508	0	50	CFAA	
CON(C)C(=O)c1cc(Cl)ccc1Br	97133698	OUUUXDFXSPHMAH-UHFFFAOYSA-N	278.533	2.736	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1noc(C(C)C)n1	243885654	ABFDBJILZHJZGY-UHFFFAOYSA-N	280.397	2.632	0	50	CFAA	
CCc1ccccc1C(=O)NC1(CN(CC)CC)CC1	534643515	KUMDAKKAPNQDGE-UHFFFAOYSA-N	274.408	2.853	0	50	CFAA	
C[C@H](C(=O)NCCSC(C)(C)C)n1cc(Cl)cn1	299772768	APRGPIZBFKWTBY-SECBINFHSA-N	289.832	2.745	0	50	CFAA	
O=C(O)c1ccc2c(Br)cncc2c1	498047841	SXZAJMXMEHCGQI-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
O=C(NCCCC[C@@H]1CCCO1)c1ccncc1Cl	584890803	JQQASLWSHGWTQX-LLVKDONJSA-N	282.771	2.814	0	50	CFAA	
CC(C)Nc1ncc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cn1	1565525657	MWRPGUREUZNEAO-CABCVRRESA-N	296.374	2.583	0	50	CFAA	
CC[C@H](NC(=O)N1CCO[C@@](C)(CC)C1)c1ccncc1	170604314	AOCSAQNPFHFSMB-HOCLYGCPSA-N	291.395	2.743	0	50	CFAA	
Cc1ccc(S(=O)(=O)Cc2cccnc2)cc1C	170617121	NRHCACQJCDFKBZ-UHFFFAOYSA-N	261.346	2.672	0	50	CFAA	
CC(=O)Nc1cccnc1NC(=O)C[C@@H]1C=CCCC1	188850813	LLOPAOBFASPPEZ-GFCCVEGCSA-N	273.336	2.725	0	50	CFAA	
O=C(NCC1(c2ccccn2)CC1)c1occ2c1CCC2	585081976	LAPZWLOPOBULBJ-UHFFFAOYSA-N	282.343	2.625	0	50	CFAA	
CCn1ccc(CC(=O)N[C@@H]2c3ccccc3CC[C@@H]2C)n1	585090107	HJAOWSOAAZAXAX-UGSOOPFHSA-N	297.402	2.885	0	50	CFAA	
C[C@H](NC(=O)c1cccn1C)c1ccccc1N(C)C	585130406	PANYHSYFUGEPIV-LBPRGKRZSA-N	271.364	2.582	0	50	CFAA	
C[C@H]1C[C@@H](NCc2cc3ccccc3n2C)CCN1C	585118628	WCFJVJDFJXUAKJ-ZFWWWQNUSA-N	271.408	2.751	0	50	CFAA	
Oc1cc(F)c(-c2cnc3c(c2)CNCC3)cc1Cl	1245671011	BREDNFXMYZGBTM-UHFFFAOYSA-N	278.714	2.892	0	50	CFAA	
COC(=O)C[C@H](C)CC(=O)Nc1cc2ccccc2cn1	1615588639	RYKPNVACZUOLRM-LLVKDONJSA-N	286.331	2.763	0	50	CFAA	
CN(Cc1ccncc1Cl)Cc1n[nH]c2c1CCCC2	215072038	MROUMOIRDFZOCH-UHFFFAOYSA-N	290.798	2.969	0	50	CFAA	
COc1ccccc1CCNc1ncc(C)c(N(C)C)n1	1529158991	LYTMTYUHJCJZLS-UHFFFAOYSA-N	286.379	2.514	0	50	CFAA	
COCCn1nc(C)c(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1C	110668738	CORFCWNRGRFDPA-MELADBBJSA-N	291.395	2.521	0	50	CFAA	
Cc1ncc(Cl)c(N2CCN(CC3CCCC3)CC2)n1	1704326598	IWESCYXGRZMWJI-UHFFFAOYSA-N	294.830	2.751	0	50	CFAA	
O=C(O)c1ccc(-n2c(-c3ccncc3)n[nH]c2=S)cc1	5927131	HFOKJRJYGYKEDL-UHFFFAOYSA-N	298.327	2.690	0	50	CFAA	
O=C(Oc1ccc(Br)cc1)C(F)(F)F	5841617	WNDACGMBVBWZGO-UHFFFAOYSA-N	269.016	2.917	0	50	CFAA	
COc1ccccc1NC(=O)c1cc(=O)[nH]c2ccccc12	16475172	CMCWVWIKMPQXMO-UHFFFAOYSA-N	294.310	2.789	0	50	CFAA	
c1ccc(-n2ncc3[nH]c(-c4ccncc4)nc32)cc1	19732379	KNACWEXSUCEICA-UHFFFAOYSA-N	261.288	2.811	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)CCC=Cc2ccccc2)C1	1857529655	JCBNJVBQVSAVKN-HNNXBMFYSA-N	287.359	2.803	0	50	CFAA	
CC(C)[C@H]1N(c2ncnc3c2cnn3C)CC12CCCC2	408519702	SLCXCVGVQBUOHH-CYBMUJFWSA-N	285.395	2.768	0	50	CFAA	
CC(C)c1cccc(C(=O)N2CCC[C@@](C)(O)CC2)n1	336063465	UDZYKPKXNCEWJR-MRXNPFEDSA-N	276.380	2.582	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)CCc2cccc(Cl)c2)C1	136138147	CBRZNJNYJVCMSR-LBPRGKRZSA-N	295.766	2.596	0	50	CFAA	
CCCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](N)C1	157793317	HYSQFIFSCPCZKV-LBPRGKRZSA-N	296.798	2.692	0	50	CFAA	
O[C@@H](CNC1Cc2ccccc2C1)c1ccc(F)cc1	124866900	TVTHIYFQJDGJGP-KRWDZBQOSA-N	271.335	2.616	0	50	CFAA	
C=CC(=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1	848978936	CHOVYLORGBRGCR-LLVKDONJSA-N	284.281	2.586	0	50	CFAA	
C=CC(=O)N1CCC2(CC1)C(C)=Nc1ccccc12	863971010	ATDFCZMQPOFLPN-UHFFFAOYSA-N	254.333	2.839	0	50	CFAA	
CCOCc1nnc(-c2oc3ccccc3c(=O)c2C)o1	1875283274	MCNLQTTUXAXBDN-UHFFFAOYSA-N	286.287	2.688	0	50	CFAA	
CC(C)c1cncc(NC(=O)[C@H]2CCc3ncncc3C2)c1	888237264	YPHUTRXYOQGYDK-LBPRGKRZSA-N	296.374	2.739	0	50	CFAA	
CCc1nnc(C[C@@H]2CC[C@H](Nc3ncccc3F)C2)o1	1775958032	YNADYQAGCVHZKJ-MNOVXSKESA-N	290.342	2.989	0	50	CFAA	
NC(=O)[C@H]1CCCN(Cc2cccc3ccccc23)C1	20948212	ZZAWODUUVOUDNE-HNNXBMFYSA-N	268.360	2.537	0	50	CFAA	
COc1ccc(CCNc2nc(C)cc(C)n2)cc1	35206231	CBFVMILKFXXHRV-UHFFFAOYSA-N	257.337	2.757	0	50	CFAA	
CCCN1CC[C@@H](CNc2cnc3ccccc3n2)C1	48894272	QZKXLPDOWHMXDF-ZDUSSCGKSA-N	270.380	2.774	0	50	CFAA	
Cc1cc(CN(C)Cc2nnc(C(C)C)s2)no1	331311568	HRTMMUZCDCJOCF-UHFFFAOYSA-N	266.370	2.590	0	50	CFAA	
CC[C@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1	41001	GHIYMSVUXQLJSA-DGCLKSJQSA-N	282.796	2.682	0	50	CFAA	
CCc1nc2ccccc2c(=O)n1-c1ccccc1OC	207353	UGKPRXPUOQLPBX-UHFFFAOYSA-N	280.327	2.957	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1Cl)c1cccnc1	284348	FHNAQXUWFQFZLM-UHFFFAOYSA-N	291.763	2.862	0	50	CFAA	
CN(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1	310745	TYXPYEUTRWRSBP-UHFFFAOYSA-N	261.346	2.604	0	50	CFAA	
Cc1cn(S(=O)(=O)c2cc(Cl)ccc2Cl)cn1	313651	FTZRVIBDCBJNNA-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
COc1cc(OC)c(C(=O)c2ccccc2)c(OC)c1	394686	KFZFLPQFBYUOHV-UHFFFAOYSA-N	272.300	2.943	0	50	CFAA	endogenous,in-man
CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(C)=O	441240	GMPBFIJRKTXKQR-UHFFFAOYSA-N	299.330	2.587	0	50	CFAA	
CCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1	557429	CQLBSBDWEVDLRE-UHFFFAOYSA-N	295.814	2.830	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2O)c(OC)c1	1062208	FLTKACAQHANHKX-UHFFFAOYSA-N	273.288	2.662	0	50	CFAA	
Nc1c(C(=O)c2cccs2)cnn1-c1ccccc1	2522168	YCKZCGURJORLSP-UHFFFAOYSA-N	269.329	2.747	0	50	CFAA	
O=C([C@@H]1CCCOC1)N1CC=C(c2cccs2)CC1	117723351	OVEBYVPKXVLTGS-CYBMUJFWSA-N	277.389	2.790	0	50	CFAA	
Cc1ccc2ncc(NC(=O)c3ccccc3C)c(=O)n2c1	9029297	YNJACFXXHKKQJS-UHFFFAOYSA-N	293.326	2.564	0	50	CFAA	
CC(=O)NC1CCC(NC[C@H]2CCc3ccccc32)CC1	132932220	KBUQNSQBNTWPPP-KLAILNCOSA-N	286.419	2.753	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CC[C@H](CO)CC2)cc(C)c1F	245918180	WLXBYJJJQYIATL-MQMHXKEQSA-N	279.355	2.723	0	50	CFAA	
CCN(CC)CCN(CC)Cc1ccccc1F	22027578	JKCCMPVWANFETI-UHFFFAOYSA-N	252.377	2.989	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@](C)(CO)Cc1ccccc1	118318629	WQPLCPRUYWQWHO-OAHLLOKOSA-N	265.353	2.505	0	50	CFAA	
CN(Cc1ccccc1)c1nc(CCN)nc2ccccc12	65410495	LWGJASVJMNBTRP-UHFFFAOYSA-N	292.386	2.767	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)C[C@H]1CCc2ccccc21	115711338	JGWDXZMSPKJQMQ-CQSZACIVSA-N	283.375	2.763	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cc(Cl)cc(Cl)c1	13325958	IUYJVEJVVAQJJO-NSHDSACASA-N	274.147	2.902	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC2)C[C@@H]1C(=O)O	1536221431	GWHHUGXGWSONME-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
CCc1ccccc1-n1c(O)nnc1Cc1ccc(O)cc1	67935141	WOJLAFZNTJWBAW-UHFFFAOYSA-N	295.342	2.832	0	50	CFAA	
CN(CCCOc1ccccc1Cl)C(=O)[C@@H]1CCOC1	216305750	KWYDSJNYWQIGQK-GFCCVEGCSA-N	297.782	2.604	0	50	CFAA	
Cc1cnn([C@@H]2CCCN(C(=O)[C@H]3C[C@H]3c3ccco3)C2)c1	253599827	XUPCCHJAUIQZIO-KFWWJZLASA-N	299.374	2.752	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N[C@@H]3CC[C@@H](N)C3)[nH]c12	71415806	LZEBUXAJFRNYRR-CHWSQXEVSA-N	285.391	2.703	0	50	CFAA	
CN(Cc1cc(-c2cccnc2)no1)c1ccncc1	77287129	VXWIIEDERAWSRE-UHFFFAOYSA-N	266.304	2.768	0	50	CFAA	
O=C(O)c1csc2nc(-c3cccc(F)c3)cn12	32919493	WSKWNRLRMWOSGB-UHFFFAOYSA-N	262.265	2.900	0	50	CFAA	
CC(=O)N1c2ccccc2C[C@H]1C(=O)N(C)c1ccccc1	373076509	SAHYQXLNZJDGNO-KRWDZBQOSA-N	294.354	2.627	0	50	CFAA	
Cc1nc(CN2C[C@@H](O)C[C@H]2c2ccc(F)cc2)oc1C	335815674	JEYZCFCUSXRMSX-GJZGRUSLSA-N	290.338	2.738	0	50	CFAA	
C[C@H](CC1CCCC1)C(=O)N[C@@H]1CCc2cncn2C1	606442681	ZEOMKWTZESNADR-TZMCWYRMSA-N	275.396	2.531	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2N[C@H](C)c1ccc(=O)[nH]n1	285527045	BKLZQNGFMDAIIF-BZNIZROVSA-N	299.374	2.507	0	50	CFAA	
CC1(C)CN(C(=O)CCc2cn[nH]c2)C[C@H]1c1ccccc1	426486531	WKGDOOMCQMJENZ-INIZCTEOSA-N	297.402	2.995	0	50	CFAA	
Cc1cc(C)c2[nH]c(CNCc3cc(C)on3)cc(=O)c2c1	91552075	YSHLXNAKOKIMHD-UHFFFAOYSA-N	297.358	2.731	0	50	CFAA	
Cc1ccnc(N2CCC[C@@H](c3nccn3CC3CC3)C2)n1	95503970	YFTKOPBLTMPCOQ-OAHLLOKOSA-N	297.406	2.776	0	50	CFAA	
CCc1cc(N[C@H]2CC[C@@H](N)CC2)n2nc(C)c(C)c2n1	244893038	YUCVMBDMMQKPEU-XBXGTLAGSA-N	287.411	2.590	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(C(=O)O)c1	534584933	PNLRAVYWTIKDNV-FICVDOATSA-N	275.348	2.527	0	50	CFAA	
CCCC1(NC(=O)N(C)CCc2scnc2C)CC1	534638342	XRRBOWFKGQZXBJ-UHFFFAOYSA-N	281.425	2.968	0	50	CFAA	
COCCN(C)Cc1c(C)cc(C)cc1-n1cccn1	824405546	YBRIIGJRYGCZBZ-UHFFFAOYSA-N	273.380	2.567	0	50	CFAA	
CC(C)(O)[C@@H]1CCN(Cc2cc3ccccc3[nH]2)C1	670469733	RYUAAYGSHNLITG-CYBMUJFWSA-N	258.365	2.761	0	50	CFAA	
Cc1cc2cc(NC(=O)CCCn3cncn3)ccc2o1	952991183	PQSRANKFEDPXAN-UHFFFAOYSA-N	284.319	2.752	0	50	CFAA	
C[C@@](O)(CNC(=O)CCC[Si](C)(C)C)C(F)(F)F	408524690	XOALDCVEYWWORA-SNVBAGLBSA-N	285.382	2.534	0	50	CFAA	
Oc1nc(CN2CC=CCC2)nc2c1oc1ccccc12	679324088	OUJQHOBAXFKETF-UHFFFAOYSA-N	281.315	2.844	0	50	CFAA	
CC(C)c1cccc2c1CCN(C(=O)c1cnccn1)C2	190702105	CKHXHUYLZLKISQ-UHFFFAOYSA-N	281.359	2.799	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCOC[C@H]1c1ccnn1C	652054692	IXIVOUOGDAEGAP-XOVFHRFOSA-N	297.402	2.897	0	50	CFAA	
CCN=c1cc(-c2nc([C@@H]3CCCOC3)cs2)cc[nH]1	565959554	PHQVMMXBGLYEJI-GFCCVEGCSA-N	289.404	2.953	0	50	CFAA	
CO[C@@]1(CO)CCCN(C/C(C)=C/c2ccccc2)C1	668495975	FCFKSFWKWAIGNV-JMPLCFMRSA-N	275.392	2.563	0	50	CFAA	
Cc1cccnc1N1CCC[C@H](CN2CCCC2)C1	1506415453	OJJCHYVZDCPIEA-OAHLLOKOSA-N	259.397	2.702	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)N(C)C[C@@H]2CCOC2)cc1	1506320050	LZVZZKHYNUNXOF-AWEZNQCLSA-N	290.407	2.680	0	50	CFAA	
COc1ccc(CN(C)C2CSCCSC2)cc1O	1506405051	HTGRPZVUGVNGCU-UHFFFAOYSA-N	299.461	2.681	0	50	CFAA	
CCCCn1nc(C)cc1NC(=O)c1cncc(F)c1	1529145869	OLKNFBDQZHJIFR-UHFFFAOYSA-N	276.315	2.778	0	50	CFAA	
COC(=O)c1ccc(Br)c2ncsc12	260124523	HVIJVRYPFNJDPX-UHFFFAOYSA-N	272.123	2.845	0	50	CFAA	
CNC(=O)c1cnc(C=Cc2ccccc2F)s1	1857532312	BDSAIWIAHDJXMP-UHFFFAOYSA-N	262.309	2.812	0	50	CFAA	
O=S(=O)(c1cccc(F)c1)N1CCc2ccccc2C1	4511335	LRYCWPRHVGPHAC-UHFFFAOYSA-N	291.347	2.573	0	50	CFAA	
Cc1c(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)cnn1C	1775980284	XIZGCNUHWPEQAH-ZSVAQUKISA-N	283.379	2.835	0	50	CFAA	
C[C@@H](NC(=O)COc1ccc2c(c1)CCC2)c1ccncc1	5226966	KCXRSMICLNVGHO-CYBMUJFWSA-N	296.370	2.827	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@H]1C2CCC(CC2)[C@H]1C(=O)O	13324017	UGXVOLFSVKRLSU-GSNUKPDKSA-N	291.322	2.901	0	50	CFAA	
CCc1cc(C(=O)OC)c(NC(=O)c2ccncc2)s1	13326816	FNIPWZDGVPSNRL-UHFFFAOYSA-N	290.344	2.744	0	50	CFAA	
COc1cccc(C(=O)Nc2cc3[nH]c(=O)oc3cc2C)c1	13535857	QSHHDROFTRRCNU-UHFFFAOYSA-N	298.298	2.690	0	50	CFAA	
Cc1ccccc1CNC(=O)CCc1ccc2c(c1)OCO2	14702117	MBCLHRJCHXTLKA-UHFFFAOYSA-N	297.354	2.973	0	50	CFAA	
COC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1	18152941	DVHMONYJXWOCEJ-UHFFFAOYSA-N	296.330	2.666	0	50	CFAA	
Fc1cccc(CN2CCN(Cc3cccnc3)CC2)c1	19361213	OMLWDUJQUGWSFX-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
Cc1cc(C)c(-c2nccn2[C@@H]2CC(=O)N(C)C2)cc1C	1857670267	DUSCDEZFPZSNQF-CQSZACIVSA-N	283.375	2.879	0	50	CFAA	
C[C@]12CN(c3ncnc(N)c3Cl)C[C@@H]1[C@@H]1CC[C@H]2C1	333739883	VPTPPLKWUTYOMD-QOBXEIRBSA-N	278.787	2.585	0	50	CFAA	
C[C@@H]1CCC[C@@H]1OC[C@@H](O)CN1CCc2ccccc2C1	12414209	KSIMRCJXVNOUTP-JLSDUUJJSA-N	289.419	2.611	0	50	CFAA	
Cc1ccccc1[C@H](C)NC(=O)N[C@H]1CCCC[C@H]1O	246115443	KCUIXHYKTFOPRF-AEGPPILISA-N	276.380	2.659	0	50	CFAA	
CCc1cc(C(=O)NC(C)(C)c2nc(C)c(C)s2)[nH]n1	135633159	KPVSPPPTOLPNSD-UHFFFAOYSA-N	292.408	2.711	0	50	CFAA	
C[C@@H](CN(C)c1ncnc2c1oc1ccccc12)C(=O)O	263567672	XQLNXRFZZDQRQI-VIFPVBQESA-N	285.303	2.533	0	50	CFAA	
O[C@@H](c1cccnc1)c1nccn1CC12CCC(CC1)C2	853690552	HSZHRXZOTNXUJV-GULBITTBSA-N	283.375	2.940	0	50	CFAA	
C[C@@H](CNC(=O)NCc1cc(C(F)(F)F)on1)C1CC1	864095387	JBJHPYHSCRRGSW-ZETCQYMHSA-N	291.273	2.539	0	50	CFAA	
CN(CCCNC(=O)CCCC1CC1)c1ccccn1	1153119667	PVLRWBMNELDGMV-UHFFFAOYSA-N	275.396	2.604	0	50	CFAA	
Cc1ncsc1CN[C@H]1CC[C@H](c2nccn2C)C1	888099151	WOOOKXWIHIFNHG-RYUDHWBXSA-N	276.409	2.611	0	50	CFAA	
O=C(O)C[C@H]1CCCN(Cc2nc3ccccc3o2)CC1	1775961418	YZRWCJDVCAZQDO-LBPRGKRZSA-N	288.347	2.905	0	50	CFAA	
C=CC(=O)N[C@H]1CCC(=O)c2cc(OC(F)F)ccc21	1775997698	PUQYYIBVUSKRLH-NSHDSACASA-N	281.258	2.608	0	50	CFAA	
C[C@H]1CCCC[C@@H]1N1CCN(Cc2ccncc2)CC1	22146141	YQKCXKYTYWMMKM-RDJZCZTQSA-N	273.424	2.778	0	50	CFAA	
CCCc1nc(CN[C@H](C)C(=O)NC2CCCC2)cs1	65491184	WUQINTKGCRHEPL-LLVKDONJSA-N	295.452	2.633	0	50	CFAA	
Cc1ncc(CN(C)Cc2ccccc2CC(=O)O)s1	400179729	SWJIDJKZNJPPTH-UHFFFAOYSA-N	290.388	2.711	0	50	CFAA	
O=C(O)c1c(C(F)F)nc2ccc(Br)cn12	1857781945	VAVRJLAZXJECEY-UHFFFAOYSA-N	291.051	2.733	0	50	CFAA	
CCc1ccc(-c2nc(-c3cc(OC)ncn3)no2)cc1	904779287	FUBMTZZMTYTMIS-UHFFFAOYSA-N	282.303	2.765	0	50	CFAA	
c1ccc2c(c1)nc(N1CCCCCC1)c1nncn12	102199	PDOPFYRTIVSUKL-UHFFFAOYSA-N	267.336	2.658	0	50	CFAA	
CC(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12	107623	BNOAXRSZMIMRTC-UHFFFAOYSA-N	260.289	2.686	0	50	CFAA	biogenic
COc1ccc(C(=O)N2N=C(C)C[C@@]2(O)C(C)(C)C)cc1	276555	FLLRTPZNBRZDSR-MRXNPFEDSA-N	290.363	2.652	0	50	CFAA	
CCC(=O)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O	312408	DSKQPEFQWAZUIZ-UHFFFAOYSA-N	294.310	2.836	0	50	CFAA	
COc1ccc(OCC(=O)Nc2ccccc2)cc1	361703	VNLMLKJWJXTHNC-UHFFFAOYSA-N	257.289	2.713	0	50	CFAA	
CCOc1ccc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc1	462825	HJXLXJZIDASZEA-RYUDHWBXSA-N	279.405	2.870	0	50	CFAA	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCCC1	609947	IZPVFQFCGMMRMP-UHFFFAOYSA-N	283.393	2.603	0	50	CFAA	
COc1ccc(-c2cnc3c(OC(C)C)nccn23)cn1	2356144818	NJJXKVKBUDKMJT-UHFFFAOYSA-N	284.319	2.587	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(F)ccc2[C@@H]1C(=O)O	2527067	VWNPAQSTAAGPBH-GFCCVEGCSA-N	295.310	2.745	0	50	CFAA	
Cc1ccc(OCCNC(=O)Cc2ccc(F)cc2)cc1	2862856	KPKMAMKZMQQWMX-UHFFFAOYSA-N	287.334	2.872	0	50	CFAA	
CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](N)C1	4343462	QDFPDGVKOFDMBM-CYBMUJFWSA-N	259.328	2.984	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc(F)cc1)[C@@H]1CCCO1	6730061	IHMKNVSIFSXTEP-CABZTGNLSA-N	252.289	2.515	0	50	CFAA	
CN(Cc1csc(Cl)c1Cl)Cc1ncnn1C	225465451	NNFLNCRNWYVWSQ-UHFFFAOYSA-N	291.207	2.815	0	50	CFAA	
CCCC(=O)[C@H]1C(=O)CC(C)(C)[C@H](c2cc(C)no2)C1=O	100660396	SPRADHBKKUFGIG-UONOGXRCSA-N	291.347	2.620	0	50	CFAA	
O=C(Nc1nncs1)N1CCC[C@H](c2ccccc2)C1	55269821	GUJFGKJZYOATTQ-LBPRGKRZSA-N	288.376	2.950	0	50	CFAA	
COc1ccc(CN2CCC(O)CC2)c2ccccc12	23281662	WOZKJWJWFPAMJI-UHFFFAOYSA-N	271.360	2.805	0	50	CFAA	
CC(C)c1ccc(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)cc1	20572435	ZHEVZECBQZVHSR-ZIAGYGMSSA-N	290.407	2.858	0	50	CFAA	
O=C(NCc1n[nH]c2c1CCCCC2)[C@H]1CC=CCC1	20537602	DBWXQBWDDQELIC-LBPRGKRZSA-N	273.380	2.651	0	50	CFAA	
COc1ccc(C(=O)NCCN(C)c2ccccc2)cc1	10113689	BYPGZXOGWADOKC-UHFFFAOYSA-N	284.359	2.561	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2)cc1NC(C)=O	10773420	LCAFSZNOYYPHBB-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
Cc1cnc(N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)nc1C	343281551	PAVMLYUUCJUPGH-HUUCEWRRSA-N	287.338	2.545	0	50	CFAA	
COc1cc(OC)cc(C(=O)N2CCCCCC2)c1	440447	ANXNMUJPDOIWBF-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
Cc1nn(C)cc1NC(=S)Nc1ccc(F)c(F)c1	2798581	LVJARFJVHFMLAQ-UHFFFAOYSA-N	282.319	2.816	0	50	CFAA	
COc1ccccc1/C=C/C(=O)OCCN(C)C(C)C	4029243	NKWMRMIKUXTMPD-MDZDMXLPSA-N	277.364	2.592	0	50	CFAA	biogenic
CC(C)n1ccc(C(=O)N2CCC=C(c3cccnc3)C2)n1	328591816	OPMFFKVEZPSLAE-UHFFFAOYSA-N	296.374	2.789	0	50	CFAA	
O=C(O)[C@H]1C[C@H]1c1ccc(Br)cc1F	37381110	UUEUTHYNOREMBL-YUMQZZPRSA-N	259.074	2.776	0	50	CFAA	in-vitro
CCCc1cc(NCc2cnn(CCC)c2)n2nccc2n1	72161730	IGMFXXUOMAGDCA-UHFFFAOYSA-N	298.394	2.900	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)c1ccc2c(c1)CCO2	219067115	VQYPOJRLKFPRTN-OAHLLOKOSA-N	289.375	2.653	0	50	CFAA	
Cc1cccc(N[C@H](C)C(=O)N2CCCC[C@H]2C)n1	157362049	QZOCZWUHMPESQS-CHWSQXEVSA-N	261.369	2.591	0	50	CFAA	
Cc1cccc([C@H]2CC(=O)Nc3c2c(O)nn3C(C)C)c1	72115723	VPRGGNKRIPTLFG-GFCCVEGCSA-N	285.347	2.952	0	50	CFAA	
Cc1ccc(SCCCN(C)C(=O)[C@H]2CCCN2)cc1	216253876	KSRHWUTWKRBBQB-OAHLLOKOSA-N	292.448	2.688	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N(CCCC(=O)O)Cc1ccccc1	237440561	PDYMPTGVJSCTBN-TZMCWYRMSA-N	275.348	2.536	0	50	CFAA	
CCc1occc1C(=O)NCCOC1CCCCC1	280562376	NWPCZYYFDNBHMH-UHFFFAOYSA-N	265.353	2.921	0	50	CFAA	
CCN1CCC[C@H](Nc2nc(C)cc(C3CCC3)n2)C1	71764072	NAFXLEQQDFXEIU-AWEZNQCLSA-N	274.412	2.949	0	50	CFAA	
COC(=O)c1ccnc(O)c1NCc1cccc(Cl)c1	241465926	NSZBKEQQYOBMAK-UHFFFAOYSA-N	292.722	2.839	0	50	CFAA	
COc1ccc(C)nc1NC(=O)c1ccc(Cl)cn1	174799965	DQPPCVHKBRGKBA-UHFFFAOYSA-N	277.711	2.699	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@@H]2COC3(CCCC3)C2)no1	82106925	YAEIMBGGIXVBCZ-NSHDSACASA-N	278.352	2.630	0	50	CFAA	
Cc1cc2ccccc2n1CCn1cc([C@@H]2CCOC2)nn1	91907594	AGJDQZCEFJKUFL-OAHLLOKOSA-N	296.374	2.745	0	50	CFAA	
CSC[C@H](C)NC(=O)N1CCC[C@H]2CCC[C@H]21	245281286	AMDBYUHMVPFGGZ-QJPTWQEYSA-N	256.415	2.712	0	50	CFAA	
Cc1cnccc1CN(C)CCN1CCCC[C@@H]1C	244723935	MKPSSQAEVZBFGP-HNNXBMFYSA-N	261.413	2.696	0	50	CFAA	
CCN(CCN1CCCCCC1)C(=O)[C@H]1CC1(C)C	346324697	AQGAEUPVWKBRQY-CQSZACIVSA-N	266.429	2.757	0	50	CFAA	
C[C@@H](C(=O)N1CCCc2cccc(O)c21)c1cccnc1	182919590	VHWMZTRXFLLDTM-GFCCVEGCSA-N	282.343	2.870	0	50	CFAA	
O=c1cc(Br)ccn1-c1ccc(F)cc1	255188585	KMBYTJYGMPCQKQ-UHFFFAOYSA-N	268.085	2.739	0	50	CFAA	
Cc1cc(Nc2c(C)nn(C)c2C)nc(-c2cccnc2)n1	299273488	OVPYEILELIQOAW-UHFFFAOYSA-N	294.362	2.941	0	50	CFAA	
Cc1cc2nc(CCNC(=O)NC3CCC3)[nH]c2cc1C	534669046	VFIHFIFUQPEKNO-UHFFFAOYSA-N	286.379	2.574	0	50	CFAA	
Cc1cnn([C@@H](C)CNc2cnc3ccccc3n2)c1	534642253	ZNEBYVTVABANLY-LBPRGKRZSA-N	267.336	2.808	0	50	CFAA	
Cc1cnn([C@H](C)CNC(=O)c2ccc3ccn(C)c3c2)c1	534648549	KWKQQHAHUUJXQN-CYBMUJFWSA-N	296.374	2.674	0	50	CFAA	
CN(Cc1noc(C2CCC2)n1)C(=O)Cc1cccs1	584891903	ZAQKJILPKFHMAJ-UHFFFAOYSA-N	291.376	2.600	0	50	CFAA	
CCc1nc(C)c(CN(C)Cc2nc(C)cs2)[nH]1	952987502	IBSKIZJOJOTCKM-UHFFFAOYSA-N	264.398	2.677	0	50	CFAA	
COC1(CC(=O)Nc2ccc(C(F)(F)F)nc2)CCC1	276834903	PCKAKMKEKOVZON-UHFFFAOYSA-N	288.269	2.998	0	50	CFAA	
O=C(O)C[C@H](NC(=O)CCC1CC1)c1ccc(F)cc1F	170592099	ARDVPDWTSLQNKF-ZDUSSCGKSA-N	297.301	2.787	0	50	CFAA	
CCC(C)(C)CNC(=O)[C@@H]1CCCN(c2ccccn2)C1	170613583	NGLAYLPAEFTTIP-CQSZACIVSA-N	289.423	2.850	0	50	CFAA	
Cc1nn2c(nc1=O)-c1ccccc1N[C@@H]2C1CCCC1	170614815	QZGOXEORMDNJBE-AWEZNQCLSA-N	282.347	2.728	0	50	CFAA	
CCS[C@H]1CC[C@]1(O)CNc1ccnc(C(C)(C)C)n1	170652872	HLLSJAFGDCKUMD-NHYWBVRUSA-N	295.452	2.833	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCN1C(=O)CCc1ccncn1	191272701	QUCUYTSCIZVQDT-INIZCTEOSA-N	298.390	2.502	0	50	CFAA	
CCC(CC)C(=O)N[C@H]1CCCC[C@H]1n1cccn1	193118355	WOKQFUQADNADRC-UONOGXRCSA-N	263.385	2.919	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O	675050398	SRZIWRUJWLMSFT-SRVKXCTJSA-N	283.368	2.887	0	50	CFAA	
Cn1c(C[S@@](=O)c2cccc(Cl)c2)nnc1C1CC1	194532162	BPBNUOIQYWATKG-LJQANCHMSA-N	295.795	2.654	0	50	CFAA	
C[C@@H](c1cc2ccccc2o1)N(C)CCc1cnn[nH]1	659809954	IRGGFESHGLPYNN-NSHDSACASA-N	270.336	2.786	0	50	CFAA	
Cc1cccc2c(O)nc(COC(=O)[C@@H](C)C3CC3)nc12	748149581	IKKPFWWTTBHSGH-JTQLQIEISA-N	286.331	2.733	0	50	CFAA	
Cc1nc(-c2cccnc2)nc(NCCc2cc[nH]n2)c1C	1339809567	VKDFASIIDCLKSF-UHFFFAOYSA-N	294.362	2.533	0	50	CFAA	
CO[C@H]1COC[C@@H]1Nc1cc(C)c2ccc(F)cc2n1	1529180580	LELGOMDHYAYLCH-KBPBESRZSA-N	276.311	2.508	0	50	CFAA	
COc1nc(N[C@@H](C)Cc2cccs2)ncc1F	1704336904	LNVCKTHVZPSCNY-QMMMGPOBSA-N	267.329	2.729	0	50	CFAA	
CCOC(=O)N1CCC(Nc2ccc(F)c(F)c2)CC1	4030545	PEPDGBGZJXMMLJ-UHFFFAOYSA-N	284.306	2.998	0	50	CFAA	
CCc1cnc(N)nc1NCCCc1nc(C)c(C)s1	1772711293	SHSSVHNXMHHTTN-UHFFFAOYSA-N	291.424	2.739	0	50	CFAA	
CN(Cc1cccc2cccnc12)C[C@@H]1CCC(=O)N(C)C1	1772818390	RSHOXOAGMQSBNK-AWEZNQCLSA-N	297.402	2.535	0	50	CFAA	
O=C(CN1C2=NCCN2c2ccccc21)c1ccc(F)cc1	5757310	NFOWHCUUMKUIHN-UHFFFAOYSA-N	295.317	2.705	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)n[nH]2)cc1	5968588	FEUWLFKODDHAQO-VIFPVBQESA-N	276.365	2.541	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2ccccc2)c1CCC	12274790	TXOZKBDSKDWQFC-UHFFFAOYSA-N	286.379	2.750	0	50	CFAA	
COC(=O)c1cc(Br)c(C(C)C)cc1N	15021210	DXRFEGRLPOBRKX-UHFFFAOYSA-N	272.142	2.941	0	50	CFAA	
Cc1ccc(CS(=O)(=O)N2CCCCCC2)cc1	16578461	YKVBSVJNUZUWHW-UHFFFAOYSA-N	267.394	2.701	0	50	CFAA	
Cc1[nH]c(-c2ccccc2)nc1CN1CCN(C)[C@H](C)C1	19770966	APIUPJBSGRUJHZ-CYBMUJFWSA-N	284.407	2.521	0	50	CFAA	
Cn1cc(-c2csc(N)c2C(=O)OC(C)(C)C)cn1	166387613	JMJQSYLXZANPPJ-UHFFFAOYSA-N	279.365	2.686	0	50	CFAA	
COC(=O)CCC(=O)Nc1cc(Cl)ccc1C	529259	ZTBKVMPMVDCQMD-UHFFFAOYSA-N	255.701	2.540	0	50	CFAA	
COc1ccccc1N[C@@H](CC(=O)c1ccccc1)C(=O)O	807277	SSLBTAPYXADIJC-AWEZNQCLSA-N	299.326	2.833	0	50	CFAA	
COc1ccc([C@@H](C)NCCc2cn(C)cn2)c(Cl)c1	424277728	ASKJSENFGMNUTB-LLVKDONJSA-N	293.798	2.975	0	50	CFAA	
Cc1nc(CN=c2[nH]c3cccc(F)c3n2C)c(C)s1	328589282	OAPFYKDXKVZAOQ-UHFFFAOYSA-N	290.367	2.820	0	50	CFAA	
C[C@@H](NCCCNc1ccccc1)c1ccnc(O)c1	863982447	LWVSELVVAQLDAV-CYBMUJFWSA-N	271.364	2.940	0	50	CFAA	
Cc1cc(Cc2nc(Cc3ccc(F)cc3C)no2)on1	952876342	NLZHZUNYOIFKBR-UHFFFAOYSA-N	287.294	2.995	0	50	CFAA	
O=C(O)c1ccc(NC(=O)c2csc(C3CC3)n2)cc1	136627944	PKODPLUODNCRDG-UHFFFAOYSA-N	288.328	2.971	0	50	CFAA	
COc1ccc(OC)c(-n2c(C3CC3)n[nH]c2=S)c1	20589089	ORHLRXFQYABBQF-UHFFFAOYSA-N	277.349	2.824	0	50	CFAA	
COc1ccc(C(=O)O)cc1-c1cccc2ccnn12	72154834	HAOBBDFDDAXPNF-UHFFFAOYSA-N	268.272	2.708	0	50	CFAA	
C[C@@H]1CCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1	902844882	MWVNIAYYPKBBHD-SECBINFHSA-N	293.310	2.629	0	50	CFAA	
CC(C)C[C@H](CN)CC(=O)OCCc1ccccc1	408525735	ZEVKUBDKEGRSRN-HNNXBMFYSA-N	263.381	2.783	0	50	CFAA	
Cc1csc(NC(=O)c2ccc3[nH]c(C)cc(=O)c3c2)n1	13735560	ZGPLGSOCNKKYMU-UHFFFAOYSA-N	299.355	2.854	0	50	CFAA	
O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1	236909	YFMUIIMOYGMKRD-UHFFFAOYSA-N	298.386	2.989	0	50	CFAA	
C[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1	276801	JJFYKCMGTKSTMT-GFCCVEGCSA-N	254.333	2.630	0	50	CFAA	
O=C1C[C@@](O)(C(F)(F)C(F)(F)F)Oc2ccccc21	306607	BKZKADMBAHDGRH-VIFPVBQESA-N	282.164	2.538	0	50	CFAA	
Cc1ccc(OC[C@@H](O)Cn2cnc3ccccc32)cc1	446296	RSULDEVAUKXGRQ-AWEZNQCLSA-N	282.343	2.785	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)c2ccoc2C)c1	1054313	SJXUYVCWWVQJGF-UHFFFAOYSA-N	258.277	2.799	0	50	CFAA	
CCOC(=O)CSCC(=O)Nc1cc(C)ccc1C	2830284	YZVUBONXVHNLNP-UHFFFAOYSA-N	281.377	2.538	0	50	CFAA	
COCCNCCOc1ccc(C(C)(C)C)cc1	2933249	OESOTKQZLLLDEM-UHFFFAOYSA-N	251.370	2.599	0	50	CFAA	
O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC2)cc1	4417990	PGZUAIKQIZNCEV-UHFFFAOYSA-N	281.315	2.682	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)C1CCCCC1	8404113	UUZSAHWZOACZBN-UHFFFAOYSA-N	260.337	2.565	0	50	CFAA	
CCCn1nc(C)c2[nH]c(-c3cc(OC)ccc3O)nc21	102496698	UYUMIXVHKQEQLC-UHFFFAOYSA-N	286.335	2.859	0	50	CFAA	
C[C@H](O)C[C@@H]1CCCN1c1ncccc1Br	225542138	BAZSYVONXLOCEC-UWVGGRQHSA-N	285.185	2.584	0	50	CFAA	
Cn1ncc2c1CCCN(Cc1cc3c(F)cccc3[nH]1)C2	414473719	QZYAGNBJNYWOPU-UHFFFAOYSA-N	298.365	2.989	0	50	CFAA	
CC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)CC(C)C	9242675	OUDQOIZNCUGRRH-UHFFFAOYSA-N	286.375	2.841	0	50	CFAA	
C[C@@H]1C[C@H](CO)CN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)C1	421960356	GDXUXSUVQYDSIP-KBXIAJHMSA-N	281.440	2.926	0	50	CFAA	
CC1(C)Cc2cccc([C@@H]3CC(=O)Nc4n[nH]cc43)c2O1	65376258	NNQMBYNTXKMXMX-NSHDSACASA-N	283.331	2.597	0	50	CFAA	
CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccco1	20219928	PROOEEAONVNCKI-UHFFFAOYSA-N	283.287	2.602	0	50	CFAA	
C[C@H](C(=O)N(C)C)n1ccc(-c2ccc(Cl)cc2)n1	60203188	QPGQATFSYWCLRK-SNVBAGLBSA-N	277.755	2.853	0	50	CFAA	
Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)c(F)cc1F	135645356	UEPPTIKFCYOLRI-UHFFFAOYSA-N	297.301	2.646	0	50	CFAA	
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccnn1C	63500601	BEWUKZKFJQKHOO-UHFFFAOYSA-N	297.280	2.711	0	50	CFAA	
Cc1cc(C(=O)N2CCN(C(C)C)[C@@H](C)C2)ccc1F	67817666	DQOQXFZMIRVFSL-ZDUSSCGKSA-N	278.371	2.689	0	50	CFAA	
COC(F)(F)C(F)(F)c1ccc(C(=O)O)cc1	1535639407	APKRXVVTAHYLPB-UHFFFAOYSA-N	252.163	2.716	0	50	CFAA	
O=C1O[C@H](c2ccccc2)[C@@H](C(=O)O)c2ccccc21	170316	JBFZOPKAXVDCAT-UONOGXRCSA-N	268.268	2.767	0	50	CFAA	biogenic
Cc1c(Cl)c(C(=O)N2CCCc3ccccc32)nn1C	1002616	MFSUBTQDDIDIBC-UHFFFAOYSA-N	289.766	2.975	0	50	CFAA	
CCCCc1nc(-c2nccn2Cc2cnn(C)c2C)c[nH]1	71662455	HNJHGAJUCGQVRO-UHFFFAOYSA-N	298.394	2.706	0	50	CFAA	
CN(C)Cc1ccccc1OCCCCn1ccnc1	216123269	WPMXHZJZHHNZDB-UHFFFAOYSA-N	273.380	2.804	0	50	CFAA	
CC(C)/C=C/CN1CCN(C2CCCCC2)[C@H](CCO)C1	39364674	IWYUHDKQUSGBIA-IPLHWJFFSA-N	294.483	2.900	0	50	CFAA	
Cc1cncc(N2C[C@H](c3ccccc3)[C@H]3COCC[C@H]32)n1	328592822	FGNGUJFAKHPMTA-BRWVUGGUSA-N	295.386	2.794	0	50	CFAA	
Cc1n[nH]c(C)c1CNc1cc(C(C)C)nc2ccnn12	72421024	RDTQYTCKZAELFR-UHFFFAOYSA-N	284.367	2.805	0	50	CFAA	
O=C(C[C@@H](O)c1ccccc1)N1Cc2ccccc2CO1	366154373	MHKVQVOKXZNCCL-MRXNPFEDSA-N	283.327	2.584	0	50	CFAA	
O=C(Nc1ncc(C2CCNCC2)s1)[C@@H]1[C@H]2CCC[C@H]21	262049038	MJZSKAYWIOMECR-PJXYFTJBSA-N	291.420	2.595	0	50	CFAA	
C[C@@H](c1ccccc1)c1nccn1CCn1cccn1	71747118	NXIWMDABIWMYGJ-AWEZNQCLSA-N	266.348	2.932	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N(C)Cc2ccc(C)s2)o1	218807938	FMOOHLMPVDMJGD-UHFFFAOYSA-N	277.345	2.590	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)[C@H]2C)nn1	334588287	UYEOTULBUZXBNC-ZBFHGGJFSA-N	295.386	2.878	0	50	CFAA	
Cc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2C	72117885	OVXDIFGCYOUSFX-GFCCVEGCSA-N	255.321	2.511	0	50	CFAA	
CC1CCN(C2CCC(N[C@H]3CCCNCC3)CC2)CC1	334865368	TXRANHSIEKGOBJ-AOCRQIFASA-N	293.499	2.761	0	50	CFAA	
Cc1nc(C)c(CCNc2ccc(F)cn2)s1	242263363	XYJYBOLDBHTWSW-UHFFFAOYSA-N	251.330	2.949	0	50	CFAA	
Clc1cccc(-c2nc(C3CCNCC3)no2)c1	41357804	PZLIQSBTUQHZPR-UHFFFAOYSA-N	263.728	2.857	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCCCO1)c1ccc(-n2ccnc2)cc1	159898591	ZWYZNNMRBWDXBJ-BBRMVZONSA-N	299.374	2.619	0	50	CFAA	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(C=CC23CC3)CC1	43762317	IUAYLDFDVXFYJI-OKILXGFUSA-N	279.339	2.922	0	50	CFAA	
COc1cc(C(=O)NCc2cnc(C)cc2C)ccc1F	222536202	FLHSMRDKODPXJU-UHFFFAOYSA-N	288.322	2.776	0	50	CFAA	
Cc1cc(-c2nc(N(C)C)n(Cc3ccccc3)n2)ccn1	426369936	LTSMEERRPBMUOP-UHFFFAOYSA-N	293.374	2.763	0	50	CFAA	
C[C@@H]1c2cc(F)ccc2CCN1C(=O)CCc1cnccn1	426533812	QVDGXTZAOYFZEZ-GFCCVEGCSA-N	299.349	2.694	0	50	CFAA	
O=C1OC[C@H](c2ccccc2)N1Cc1nnc(C2CC2)o1	95506146	AJGIAPKZNZHPIX-GFCCVEGCSA-N	285.303	2.641	0	50	CFAA	
CCNc1ccnc(-c2ccccc2CN(C)C)n1	97572114	RVOPIOGLGMVDNS-UHFFFAOYSA-N	256.353	2.637	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2cccc3ccc(C)nc23)C1	237059829	HLNHULOPKUQXFD-CQSZACIVSA-N	297.402	2.615	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)N1CCSCC1	92078478	FOFHIHPXXMZQMB-ZDUSSCGKSA-N	261.390	2.682	0	50	CFAA	
O=C(NC1CCOCC1)c1ccc([C@H]2CCCO2)s1	92027997	HCSJPIMMNCJMCR-LLVKDONJSA-N	281.377	2.508	0	50	CFAA	
Cc1[nH]cnc1CN1CCc2ccc(F)cc2[C@@H]1C	244594187	DHWQEWFNZXANSP-NSHDSACASA-N	259.328	2.977	0	50	CFAA	
Cc1ccc(C)n1CC(=O)Nc1cccc(-c2nc[nH]n2)c1	253413444	UUGJQTLJRVDKAC-UHFFFAOYSA-N	295.346	2.529	0	50	CFAA	
c1ccc(CCN2CC[C@H](n3cnc4c3CCCC4)C2)nc1	299740193	WULYMFVKJUEYFC-INIZCTEOSA-N	296.418	2.646	0	50	CFAA	
Cn1nccc1-c1ccnc2nc(C3CCCCC3)nn12	263587243	DUZHWVXIKHDGQC-UHFFFAOYSA-N	282.351	2.573	0	50	CFAA	
COCCN(CC1CC1)[C@@H](C)C(=O)Nc1ccc(F)cc1	299799602	SVPLYXBAFCRKBL-LBPRGKRZSA-N	294.370	2.511	0	50	CFAA	
CCc1nc(-c2cncnc2)n(Cc2cccc(C)c2)n1	823562725	NISSZGNDEXTDES-UHFFFAOYSA-N	279.347	2.654	0	50	CFAA	
CC[C@@H](NC(=O)c1cncc(F)c1)c1ccc(C)cn1	584893855	JRMMPQJWBAWNEX-CYBMUJFWSA-N	273.311	2.805	0	50	CFAA	
Cc1nncn1CCN(C)C[C@]1(c2ccccc2)CC1(C)C	670443608	ZMONLTJTTAMZII-SFHVURJKSA-N	298.434	2.886	0	50	CFAA	
Fc1ccccc1[C@H]1CCN1CCOCC(F)F	241144930	JUCVOVXFQHYUTP-GFCCVEGCSA-N	259.271	2.854	0	50	CFAA	
CC[C@@H](C)Cc1nc(-c2ccccc2-n2cncn2)n[nH]1	952980139	VNGBKGUKFXPEEY-LLVKDONJSA-N	282.351	2.641	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@@H](NC[C@H]2CC=CCC2)CCO1	275546129	MYCBSLHABNYDTK-DZKIICNBSA-N	275.396	2.586	0	50	CFAA	
Cc1cc(C)nc(N2CCOC[C@@H]2Cc2ccccc2)n1	584908251	LLYSVPSXCAFPRY-INIZCTEOSA-N	283.375	2.541	0	50	CFAA	
FC(F)[C@@H]1CN(c2nc(-c3ccccc3)ns2)CCO1	193582203	SSLNWRBDZXXKPN-JTQLQIEISA-N	297.330	2.675	0	50	CFAA	
Cc1ccc(C(=O)NC2(c3ccccc3)COC2)cc1	1626871686	DEHFSSWBVVUSOH-UHFFFAOYSA-N	267.328	2.651	0	50	CFAA	
CCc1noc(NC(=O)c2cc(CC(C)C)[nH]n2)c1C	1529125946	CHEFEAPJCWUFHT-UHFFFAOYSA-N	276.340	2.719	0	50	CFAA	
CC(C)(C)OC(=O)COCCOCc1ccccc1	214944960	VRDIGIWTGHNVCP-UHFFFAOYSA-N	266.337	2.562	0	50	CFAA	in-vitro
COc1cc(NC(=O)c2ccco2)cc(OC)c1OC	4814500	DQADGXOJUNIKSM-UHFFFAOYSA-N	277.276	2.558	0	50	CFAA	
c1ccc(OCCOCCN2CCCCCC2)cc1	4913815	PPLRGOUSBKSPKV-UHFFFAOYSA-N	263.381	2.958	0	50	CFAA	
CC(C)CC1(CNc2nnc(CN(C)C)o2)CCC1	1772707995	ASNKHMPHCBEYCU-UHFFFAOYSA-N	266.389	2.760	0	50	CFAA	
Cc1cnnn1-c1ccc(C(=O)N(C)c2ccccc2)cc1	11690391	RRUDHSYECQCCJS-UHFFFAOYSA-N	292.342	2.852	0	50	CFAA	
CCOc1ccc(CNCc2cccnc2N(C)C)cc1	12754509	WMDTXTUQVFPMEL-UHFFFAOYSA-N	285.391	2.836	0	50	CFAA	
COc1ccccc1CCNC(=O)Cc1ccc(F)cc1	13327947	KJPLDDIJAZWPDX-UHFFFAOYSA-N	287.334	2.736	0	50	CFAA	
CCOc1ccc(C(=O)NCc2ccco2)cc1C	13582233	GXHCLHBQHOMWRR-UHFFFAOYSA-N	259.305	2.917	0	50	CFAA	
COc1ccc(NC(=O)NC(=O)c2ccccc2)cc1	620262	BUNZUOHUFSEILM-UHFFFAOYSA-N	270.288	2.657	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	235995648	AGVPHFAHXFARBL-NZBPQXDJSA-N	285.343	2.765	0	50	CFAA	
CCCc1cnc(NC(=O)[C@@H]2O[C@@H](C)C[C@H]2C)s1	253396123	ZSNHIJDNPYTACR-WCABBAIRSA-N	268.382	2.848	0	50	CFAA	
Cc1noc(C)c1NC(=O)N(Cc1cccnc1)C1CC1	264082936	RKNCQPRGYQGTOF-UHFFFAOYSA-N	286.335	2.883	0	50	CFAA	
c1ccc2c(N3CCC[C@H](n4ccnc4)C3)ncnc2c1	590770250	IEXZOMWUGDEUKB-ZDUSSCGKSA-N	279.347	2.668	0	50	CFAA	
Fc1cccc(-c2cnn(C[C@@H]3CCOC3)c2)c1F	906192241	DFPYWDZGQGEJKW-JTQLQIEISA-N	264.275	2.865	0	50	CFAA	
Cc1c(C(=O)NCc2cccnc2)noc1-c1ccccc1	1858213104	POUDVJWVBQJVDS-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
CCc1nc(COC(=O)[C@H]2CC3(CCC3)CO2)cs1	1875299271	FZWCEOLRPPXYJD-LLVKDONJSA-N	281.377	2.708	0	50	CFAA	
COC(=O)C1CC(Sc2ncccc2Cl)C1	1775988632	WZWXSODIAPSRHE-UHFFFAOYSA-N	257.742	2.779	0	50	CFAA	
NC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1	48513962	IUWLUDSTOMSYAK-UHFFFAOYSA-N	274.707	2.691	0	50	CFAA	
CCCOC[C@H]1CCN(Cc2c(C)nn(C)c2Cl)C1	670448963	BROLDHYRRCQITL-LBPRGKRZSA-N	285.819	2.630	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NC(C)C)c2ccccc12	6747002	ZCQWZGMLKDRMOL-UHFFFAOYSA-N	293.388	2.925	0	50	CFAA	
CSC[C@H]1CCN(C(=O)Nc2ccc3c(c2)OCO3)C1	2325735270	LOMPWBOCQPLAEJ-JTQLQIEISA-N	294.376	2.632	0	50	CFAA	
C[C@@H](NCc1cn2ccccc2n1)c1cnc2sccn12	2325775746	RHVCUZALXRALLG-LLVKDONJSA-N	297.387	2.894	0	50	CFAA	
CCNC(=O)c1ccc(NCc2ccnc3[nH]ccc23)cc1	2325854067	NBFMKRCCOYEYRQ-UHFFFAOYSA-N	294.358	2.925	0	50	CFAA	
O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1	301818	WFZVCGQWUGNFTR-ZDUSSCGKSA-N	280.327	2.678	0	50	CFAA	
Cc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1	390496	VWSFIWKEHXYGRC-UHFFFAOYSA-N	299.113	2.546	0	50	CFAA	
Cc1ccc(CC(=O)Nc2ccc3c(c2)OCCO3)cc1	471329	GJYMMBDBVKMVAL-UHFFFAOYSA-N	283.327	2.947	0	50	CFAA	
O=C(O)[C@H]1C=Cc2ccccc2N1C(=O)c1ccccc1	1705923	KUTGTZPWRWJVBW-OAHLLOKOSA-N	279.295	2.813	0	50	CFAA	
COc1cc(-c2c(C)nn3cccnc23)cc(OC)c1OC	2356136689	FJOALZVSNBFEQO-UHFFFAOYSA-N	299.330	2.731	0	50	CFAA	
COCCNC(=O)Nc1ccc(Cl)c(Cl)c1	1917320	WBNQQWKVEGRXHQ-UHFFFAOYSA-N	263.124	2.761	0	50	CFAA	
CN(C)c1ncccc1-c1nccc2ncccc12	2356159670	MFFXLIJNINHWIF-UHFFFAOYSA-N	250.305	2.758	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H]1c1n[nH]c(=S)o1	3882642	VGGMWALYBMDYCA-ZETCQYMHSA-N	271.342	2.804	0	50	CFAA	
CN1CC[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1	4342758	TVRFABREAYQAQA-HKUYNNGSSA-N	295.382	2.709	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1cccc(C)c1	4977799	ZHJZXADIBCJIRW-HNNXBMFYSA-N	261.365	2.913	0	50	CFAA	
CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccon2)cc1	6706526	MTTSEBDPQHZZRY-SNVBAGLBSA-N	280.349	2.989	0	50	CFAA	
CCc1cc(S(=O)(=O)N2CCC[C@H](C)C2)ccc1OC	6730202	DPFOYPFPMXJVGL-LBPRGKRZSA-N	297.420	2.678	0	50	CFAA	
O=C(O)c1ccc(CNCCc2ccccc2)cc1	10474208	SCBCPVCJGAUVFJ-UHFFFAOYSA-N	255.317	2.717	0	50	CFAA	
O=C(CCN1CC[C@](O)(c2ccccc2)C1)c1ccccc1	109543920	VQVCZLZHAITTDM-LJQANCHMSA-N	295.382	2.853	0	50	CFAA	
Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1	100009413	XZRWLJLWXBCCLD-UHFFFAOYSA-N	278.526	2.708	0	50	CFAA	
CC(C)CCC[C@@H](C)CCOC(=O)CN1CCOCC1	20058079	QXBBMYXFNAUUHP-OAHLLOKOSA-N	285.428	2.714	0	50	CFAA	
CCCN(CCO)c1cc(C)c2cccc(OC)c2n1	23634244	NQJYEUMOYKWOBM-UHFFFAOYSA-N	274.364	2.761	0	50	CFAA	
Cc1nc(CN[C@@H](C)CCn2ccnc2C)cs1	67740142	KMVXMMZNQFQQIT-JTQLQIEISA-N	264.398	2.525	0	50	CFAA	
OCC[C@H]1CN(Cc2ccsc2)CCN1C1CCCC1	22932641	ZMNBQQQTSQEENK-INIZCTEOSA-N	294.464	2.559	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)Cc1ccc2c(c1)OCCO2	65492663	TZOPVDZVVLLTCH-OAHLLOKOSA-N	291.391	2.849	0	50	CFAA	
Cc1nccc([C@H]2CCCN2C(=O)OC(C)(C)C)n1	66324427	RIFFGDVFKKEDLH-GFCCVEGCSA-N	263.341	2.857	0	50	CFAA	
CC(C)(C)OC(=O)N1CC=C(C2(C(=O)O)CCC2)CC1	1535631176	XVBBTOHISBUQRE-UHFFFAOYSA-N	281.352	2.809	0	50	CFAA	
CCCCS[C@H](C)C(=O)N[C@H]1CN(C2CC2)C[C@H]1C	252666269	AYCSBRRAJSYVPB-BZPMIXESSA-N	284.469	2.507	0	50	CFAA	
Cc1cc(CNc2ncc(Br)cc2F)on1	229533878	UOWJHGHRPOELTB-UHFFFAOYSA-N	286.104	2.892	0	50	CFAA	
Cc1cc(OCC(=O)O)c(C(C)C)cc1-c1cc[nH]n1	32576669	BJECOUOCBQXFNO-UHFFFAOYSA-N	274.320	2.972	0	50	CFAA	
Cc1ccc(CCCC(=O)N2C[C@H](C)N[C@H](C)C2)s1	154133498	OSHISXRGXYPQIT-TXEJJXNPSA-N	280.437	2.588	0	50	CFAA	
CS(=O)(=O)Nc1ccc(-c2ccc3nc[nH]c3c2)cc1	32581003	ZZAAPCYVDFTMRU-UHFFFAOYSA-N	287.344	2.601	0	50	CFAA	
CC(=O)c1ccc(NC(=O)N(C)[C@H](CO)C(C)(C)C)cc1	153113300	RKIDWBSAKBRNHE-CQSZACIVSA-N	292.379	2.760	0	50	CFAA	
O=C(C[C@@H]1CCCN1)N1CCCC[C@@H]1Cc1ccccc1	361699567	GXFIFLYDOHDWHH-DLBZAZTESA-N	286.419	2.752	0	50	CFAA	
OC[C@H]1Cc2ccccc2N(Cc2ncc(C3CC3)o2)C1	366435529	LPVAAAPNTOMSPV-LBPRGKRZSA-N	284.359	2.723	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H]3CCC[C@H](C3)C2)cc1O	216345484	ZUHZGVHQDDRZNL-CHWSQXEVSA-N	259.349	2.963	0	50	CFAA	
CC(=O)N1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1	71762162	DDXOJWIBQYMJKG-KRWDZBQOSA-N	292.398	2.905	0	50	CFAA	
COc1cncc(-c2coc3ccccc3c2=O)c1	32577743	WHIRLKZNNNPNAS-UHFFFAOYSA-N	253.257	2.864	0	50	CFAA	
COC1([C@@H](C)NC(=O)c2cc(O)ccc2Cl)CCC1	332462277	KMZJEGCAIZBQPC-SECBINFHSA-N	283.755	2.733	0	50	CFAA	
O=C([C@@H]1CSc2ccccc21)N1CCC[C@@H]1c1ncc[nH]1	242140862	WPXOZQGPSAMSKV-CHWSQXEVSA-N	299.399	2.963	0	50	CFAA	
CCN(C(=O)C[C@@H]1CCCC(=O)N1)c1ccc(C)cc1C	288320321	UQVMOHIUESOYLS-AWEZNQCLSA-N	288.391	2.715	0	50	CFAA	
CC(C)S(=O)(=O)c1ccc(N2CCC[C@@H](C)C2)cc1N	86016352	VAKJKKDCRNJZHX-GFCCVEGCSA-N	296.436	2.687	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H]2C(F)(F)F)[nH]n1	91755197	QEWXOUFWDKMHQX-SNVBAGLBSA-N	275.274	2.529	0	50	CFAA	
CNc1nc(C)cc(C[C@H]2COc3c(cccc3OC)C2)n1	95386388	RSPJKPFNUMMETB-LBPRGKRZSA-N	299.374	2.629	0	50	CFAA	
CC[C@@]1(CO)CCCN(c2ccc(Cl)cn2)C1	91876617	NRBJJWHZEFABBQ-CYBMUJFWSA-N	254.761	2.724	0	50	CFAA	
Cc1nccc(N2CCC(c3nccn3C(C)C)CC2)n1	91906876	RPQCXESMBUSIID-UHFFFAOYSA-N	285.395	2.946	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)Nc1cnn(CC)c1	97514167	GHPSVHWBEBDBHE-ZDUSSCGKSA-N	262.357	2.866	0	50	CFAA	
Cc1ccccc1SCC(=O)NC[C@H](C)n1ccnc1	243956902	CECGGVDONHLBAU-ZDUSSCGKSA-N	289.404	2.661	0	50	CFAA	
O[C@H]1C[C@@H]([C@H](Nc2cnccn2)c2ccc(F)cc2F)C1	252553176	VHGJCMOFKBMDCU-ISOBSLSZSA-N	291.301	2.679	0	50	CFAA	
O=C(CSC(=O)c1ccccc1)Nc1ccc(O)cc1	252510355	ZICDGEMZEUKFRK-UHFFFAOYSA-N	287.340	2.904	0	50	CFAA	
CCCSCC(=O)NCc1ccc2c(c1)C[C@H](C)O2	534639157	QMAACBRZBATJFU-NSHDSACASA-N	279.405	2.769	0	50	CFAA	
COC(=O)Cc1ccc(-c2cc(C)cnn2)cc1Cl	263624995	VWMMXQHUPLLXBU-UHFFFAOYSA-N	276.723	2.821	0	50	CFAA	
CCCCCc1nnc(NC(=O)Cc2cc(C)no2)s1	557482009	YVKBZBGIBUTVCC-UHFFFAOYSA-N	294.380	2.748	0	50	CFAA	
COCC1(Cn2cnc3cc(F)ccc3c2=O)CCCC1	584900711	OXFSWUXQYSKCPK-UHFFFAOYSA-N	290.338	2.742	0	50	CFAA	
CC[C@H](C(=O)NCc1ccc(C)cc1C)N(C)CC	952964188	MZHNGNHFPPRGCH-OAHLLOKOSA-N	262.397	2.650	0	50	CFAA	
CC(C)=CCN1CCC[C@H](CNC(=O)C2CCCC2)C1	952961873	FQFWSVJDFLCFMZ-OAHLLOKOSA-N	278.440	2.971	0	50	CFAA	
COc1cccc(CN[C@H](CO)c2ccccc2)c1C	585093574	CWKNFVQYRQXLGS-MRXNPFEDSA-N	271.360	2.827	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1CC[C@@H](N)C[C@H]1C	408519188	PTWHZCLKKZBZHQ-RBSFLKMASA-N	274.408	2.827	0	50	CFAA	
CCC[C@H](CCCO)C(=O)NCc1cccs1	585135428	JKZAKCHDSUFEFX-LLVKDONJSA-N	255.383	2.553	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)C1(N)CCCC1	170046639	OAMZQCCWDSEDDK-UHFFFAOYSA-N	284.762	2.709	0	50	CFAA	
c1ccc2c(CN3CCSC[C@@H]3C3CC3)n[nH]c2c1	648752551	YVIALBFCLDCTIT-OAHLLOKOSA-N	273.405	2.890	0	50	CFAA	
Cc1cnccc1N1CCC[C@H](c2nnc3ccccn23)C1	195340080	WWEFOPKTTSCPLS-AWEZNQCLSA-N	293.374	2.817	0	50	CFAA	
Cc1noc2ncnc(Nc3ccc4c(c3)CCCO4)c12	195512500	ITVUFNULXBDDRN-UHFFFAOYSA-N	282.303	2.995	0	50	CFAA	
Cc1nnc(CC(=O)N2CCC[C@H](CCC(C)C)C2)o1	1615582551	DMIATANXNGLPLE-CYBMUJFWSA-N	279.384	2.595	0	50	CFAA	
CCC(C)(C)OC[C@H](O)CN1C[C@@H](C)C[C@@H](C)C1	8844684	VYRKPHWIIBNPNU-HZSPNIEDSA-N	257.418	2.530	0	50	CFAA	
Cc1cc(CN[C@@H](C)[C@H]2CCOC2)cc(Cl)n1	225639849	ZGVHFOZGICWHPV-JQWIXIFHSA-N	254.761	2.558	0	50	CFAA	
OCc1cc(-c2ccc(Br)cc2)no1	34607264	CBTFIJPSRUYXHW-UHFFFAOYSA-N	254.083	2.596	0	50	CFAA	in-vitro
Cc1ccc(SCCNC[C@@H]2CCCO2)cc1	4842838	WZXXLVPFXOAZGQ-ZDUSSCGKSA-N	251.395	2.856	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H](C)Sc2nccn2C)c1	5359200	YSPOYWUOTWJVBM-LLVKDONJSA-N	275.377	2.848	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1	5550002	DOXJNAKZEZZXKA-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
CCCCCCNC(=O)[C@@H]1CC(=O)O[C@H]1c1ccccc1	15635908	DLSBNYMQEOKXLI-ZBFHGGJFSA-N	289.375	2.987	0	50	CFAA	
COc1ccc(OCCCCCCN2CCOCC2)cc1	19607634	IPWOQUSNWZYMGQ-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
CCc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O	291430	LHKPBRVLFORIKT-QWHCGFSZSA-N	273.332	2.855	0	50	CFAA	
O=C(O)CCCc1nc2ccccc2c2nc(C3CC3)nn12	408525838	VMBSPLIVEVWMJI-UHFFFAOYSA-N	296.330	2.562	0	50	CFAA	
Cc1n[nH]cc1CN[C@H]1CCN([C@H](C)c2ccccc2)C1	110578242	UMFCHFGVXDEKTJ-PBHICJAKSA-N	284.407	2.643	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@@H](O)CN1CCCC1)C2	230077139	QQBJUDBLFGXHQW-MPTYRVRUSA-N	281.440	2.675	0	50	CFAA	
Cc1n[nH]cc1C(=O)N1CC[C@@H](c2ccccc2)[C@@H](C)C1	335749907	KBMHFRXIQSIAKP-SWLSCSKDSA-N	283.375	2.984	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C	4843217	VRHMKIUXPWSEJF-NSHDSACASA-N	269.410	2.997	0	50	CFAA	
CCc1nocc1CN1CCCC[C@@H]1C1(CN)CCC1	903812156	RCZAWQKHUABVPN-OAHLLOKOSA-N	277.412	2.721	0	50	CFAA	
C[C@H]1CCCCN1Cc1nc(-c2ccccn2)no1	11873289	XOGJDGLHUZSSOF-NSHDSACASA-N	258.325	2.506	0	50	CFAA	
Cc1cc(N2CC[C@@H](N(C)C)[C@@H]2C)nc(C2CCC2)n1	928996273	RBXNXRCRADDVQU-GXTWGEPZSA-N	274.412	2.581	0	50	CFAA	
CC1(C)CN(c2cnc(F)cn2)[C@H]1c1nccn1C1CC1	952893258	IKPCAGMKFXYYQK-ZDUSSCGKSA-N	287.342	2.735	0	50	CFAA	
Clc1ccc(-n2ncc(CNC3CC4(CC4)C3)n2)cc1	1875268504	MWIDHBWZKPZDIX-UHFFFAOYSA-N	288.782	2.953	0	50	CFAA	
C=CC(=O)N(Cc1cc(CC)on1)[C@H](C)C(F)(F)F	1875388097	MVHACYDZNSXBTP-MRVPVSSYSA-N	276.258	2.702	0	50	CFAA	
CC(C)(C)SCCNC(=O)c1cccc(C(=O)O)c1	236596306	VJYXFRVMCPLAON-UHFFFAOYSA-N	281.377	2.646	0	50	CFAA	
COc1ccc(CN2CCC[C@@H]2c2cccnc2)cn1	347000590	QYRBAVSMCWFSIC-OAHLLOKOSA-N	269.348	2.822	0	50	CFAA	
CN(Cc1ccc(Cl)o1)CC1(CO)CCCC1	670448459	YWHKRLAYNUEPOQ-UHFFFAOYSA-N	257.761	2.918	0	50	CFAA	
Cc1ccc(F)c(CC(=O)Nc2c[nH]nc2C2CC2)c1	2325762190	VYLODIBFRLIYOP-UHFFFAOYSA-N	273.311	2.916	0	50	CFAA	
Cc1noc(C(C)C)c1C(=O)N[C@@H]1C[C@@]1(C)C(F)F	2325803430	GMTDPWRIRZVGIT-AMIZOPFISA-N	272.295	2.880	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(NC[C@]3(C)CCC[C@H]3C)N2C1	2325863776	WEYSEHJRMONEMA-KQTLUZQSSA-N	263.429	2.872	0	50	CFAA	
COc1ccc(NC(=O)c2c(OC)cccc2OC)cc1	29537	VCKWHFAMJSFWDU-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2	35566	FUAQGUDITXGNRU-UHFFFAOYSA-N	277.226	2.946	0	50	CFAA	
COc1ccc([C@@H](O)c2cccs2)cc1OC	46520	KWKXKUWOQVBCGP-CYBMUJFWSA-N	250.319	2.847	0	50	CFAA	
c1ccc2c(c1)COC(CNC1CCCCC1)OC2	196891	DXZYHJARYCNAHJ-UHFFFAOYSA-N	261.365	2.982	0	50	CFAA	
COc1ccc(CC(=O)NCc2cccs2)cc1OC	476820	HVULLHPHWRXPPO-UHFFFAOYSA-N	291.372	2.624	0	50	CFAA	
Oc1ccccc1-c1nnc(S)n1-c1ccccc1	533047	OPECQRMMGCXRAG-UHFFFAOYSA-N	269.329	2.929	0	50	CFAA	
CSc1nc(-c2ccco2)nn1C(=O)c1ccco1	619461	REZYNFOIWKOLBD-UHFFFAOYSA-N	275.289	2.542	0	50	CFAA	aggregator
C/C=C/COC(=O)Cn1c(=O)sc2cccc(Cl)c21	2496780	ZOYADBHONYLLTF-NSCUHMNNSA-N	297.763	2.836	0	50	CFAA	
CCCCN(CC)S(=O)(=O)c1ccc(F)cc1	2743486	URHQZLJJQBCJJW-UHFFFAOYSA-N	259.346	2.636	0	50	CFAA	
Cc1ccc([C@@H]2N=C(N)Nc3nc4ccccc4n32)cc1	4149137	ANUPZHOTTNGHAV-CQSZACIVSA-N	277.331	2.632	0	50	CFAA	
Nc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2	4844935	RZOVNTWSNISUGA-UHFFFAOYSA-N	270.376	2.967	0	50	CFAA	
C[C@H](C(=O)NCCCc1cc[nH]n1)c1c(F)cccc1F	225699534	YGIFKEZQHSWTRC-JTQLQIEISA-N	293.317	2.540	0	50	CFAA	
CC(C)CN(Cc1cnn(C)c1)C(=O)C1CCCC1	55370660	ZHFXUTUTOAZJQM-UHFFFAOYSA-N	263.385	2.595	0	50	CFAA	
FC(F)(F)[C@@H]1CCC[C@H](N[C@H]2CCc3[nH]ncc3C2)C1	249260121	HNPUGYICPKCVMH-WOPDTQHZSA-N	287.329	2.978	0	50	CFAA	
Cc1cc2cc(CNC(=O)c3ccnc(O)c3)ccc2[nH]1	344147371	WVCWKKOVQQLFNS-UHFFFAOYSA-N	281.315	2.507	0	50	CFAA	
CCOC(=O)c1sc(N)nc1-c1ccc(F)cc1	25758606	LLLSBBDKXRRZAU-UHFFFAOYSA-N	266.297	2.708	0	50	CFAA	
Cc1ccccc1OCCN(C)CCc1c(C)n[nH]c1C	20390538	ZWLWGPHRPCTMFH-UHFFFAOYSA-N	287.407	2.888	0	50	CFAA	
Cc1ccccc1CN1CCN(CC(C)C)[C@@H](CCO)C1	22913371	FHEORWDDWWSIRR-SFHVURJKSA-N	290.451	2.520	0	50	CFAA	
Cc1noc(CN(C)C(=O)c2ccc(-c3ccccc3)[nH]2)n1	67459046	LCFYDDUZTUTHQO-UHFFFAOYSA-N	296.330	2.645	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)c2cc(C(C)C)on2)on1	65393553	JPJUMLCDZDXEBS-UHFFFAOYSA-N	291.351	2.915	0	50	CFAA	
Clc1ccc(OCCN2CCNCC2)c2ccccc12	21953582	FMKXSXZVDCUOFV-UHFFFAOYSA-N	290.794	2.777	0	50	CFAA	
Cn1c2c(c3cc(-n4ccnc4)ccc31)CCCC2=O	65372801	SEKBWNHNISWLTG-UHFFFAOYSA-N	265.316	2.883	0	50	CFAA	
CCOC(=O)[C@@]1(CCc2ccccc2)CCCNC1	67756568	DPNCUDVYSPMGPI-MRXNPFEDSA-N	261.365	2.552	0	50	CFAA	
Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1	167323	DUEZMVBYRDSPTL-UHFFFAOYSA-N	274.271	2.698	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C[C@H](O)COC1CCCC1	35074990	NEIQOMXRXOKOES-MJBXVCDLSA-N	255.402	2.569	0	50	CFAA	
CCOc1cc2c(cc1CN(C)Cc1cnccn1)CCC2	215579636	WWUKPWMHKQAVFH-UHFFFAOYSA-N	297.402	2.996	0	50	CFAA	
CC(=O)C1(c2ccccc2)CCN(C[C@H]2CCOC2)CC1	72148974	XSZXGQIWTDDMHA-MRXNPFEDSA-N	287.403	2.646	0	50	CFAA	
COc1ccc(CCCNC(=O)C2CCCC2)cc1	72115386	VSWOUGIABKQSIA-UHFFFAOYSA-N	261.365	2.934	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCC[C@H]2c2cnn(C)c2)no1	121457820	YCIMDJAFFNOTJE-ZDUSSCGKSA-N	288.351	2.509	0	50	CFAA	
CCCCCc1nccc(-c2cc(C(=O)O)ccn2)n1	71767678	YYNKKXVVKYDFJF-UHFFFAOYSA-N	271.320	2.970	0	50	CFAA	
c1ccc(CCNCc2ncc(C3OCCO3)s2)cc1	242183896	XCUMZDYLXSADBN-UHFFFAOYSA-N	290.388	2.521	0	50	CFAA	
O=C(CNc1ccccc1C(=O)O)Nc1ccc(F)cc1	85392132	INGFZNGGNPXHRH-UHFFFAOYSA-N	288.278	2.575	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCCC1=CCCCC1	135743811	BJWCSXUZTHCWID-BYNSBNAKSA-N	291.391	2.740	0	50	CFAA	
Cc1ccc(F)c(CN(C)Cc2nccn2C)c1F	97674140	YQCBKLHHFFYDMR-UHFFFAOYSA-N	265.307	2.639	0	50	CFAA	
COc1ccc2cc(C(=O)NCCc3ccco3)n(C)c2c1	97730054	TVEZDQZYSWDRNQ-UHFFFAOYSA-N	298.342	2.752	0	50	CFAA	
Cc1ccc(-c2cc(-c3nc([C@H]4CCOC4)no3)[nH]n2)o1	96139483	IFGSJOIEKCYSAW-VIFPVBQESA-N	286.291	2.532	0	50	CFAA	
Cc1ccc([C@@H]2COCCN2Cc2cccc3nccn23)o1	180289954	DLXDITQVOBRNRU-HNNXBMFYSA-N	297.358	2.809	0	50	CFAA	
C[C@H](N[C@H](C)c1cccc(O)c1)C(=O)OC(C)(C)C	181490483	MSXDRRMTQCLALY-MNOVXSKESA-N	265.353	2.773	0	50	CFAA	
C[C@H](N[C@@H](C)c1cccc(O)c1)C(=O)OC(C)(C)C	181490463	MSXDRRMTQCLALY-QWRGUYRKSA-N	265.353	2.773	0	50	CFAA	
CCC[C@@H](OC)c1noc([C@@H](C)NC(=O)c2ccoc2)n1	296588352	WPNOAFFUAAAASM-MWLCHTKSSA-N	293.323	2.641	0	50	CFAA	
CCCc1occc1C(=O)N1CC[C@H](O)CC(C)(C)C1	297119669	YPWREIDGWPGUKH-LBPRGKRZSA-N	279.380	2.855	0	50	CFAA	
O=Cc1c(Cl)cncc1-c1ccc(C(=O)O)s1	725261097	MQEQHAOROXKNDJ-UHFFFAOYSA-N	267.693	2.974	0	50	CFAA	
CCN1CCC(N[C@@H](c2ccccc2)c2nccn2C)CC1	670451550	TUKBNACKEIGIBY-KRWDZBQOSA-N	298.434	2.583	0	50	CFAA	
C=CC(=O)NCc1ccc(OC)cc1OC1CCCC1	1335860630	QVXPEYOGRKQBMB-UHFFFAOYSA-N	275.348	2.819	0	50	CFAA	
CCOC(=O)c1cnc2c(Br)cccc2c1N	47913015	UVCACASLBBNWKP-UHFFFAOYSA-N	295.136	2.756	0	50	CFAA	in-vitro
CCc1cc(N)nc(SCc2cc(C)ns2)n1	952994844	VLTKQJPQOQACLM-UHFFFAOYSA-N	266.395	2.678	0	50	CFAA	
Cc1ccc([C@]2(C)N(O)[C@@H](C)C(c3ccccc3)=[N+]2[O-])o1	952853156	MYDWXFODLRZOJP-BLLLJJGKSA-N	286.331	2.854	0	50	CFAA	
C[C@@H](NCCC1=CCCCC1)C(=O)NC1CCCC1	55422005	QOVAGYXJOGIKPL-CYBMUJFWSA-N	264.413	2.914	0	50	CFAA	
Cc1noc([C@@H]2CC[C@H](CNCc3sccc3C)O2)n1	275211754	BBLGHJNINVABIA-NEPJUHHUSA-N	293.392	2.758	0	50	CFAA	
C[C@@H]1NCCC[C@@H]1NC(=O)c1ccc(Cl)cc1Cl	189305985	XOUQKQGTPCOSES-UFBFGSQYSA-N	287.190	2.864	0	50	CFAA	
CCc1csc([C@@H]2CCCN([C@@H](CC)C(=O)O)C2)n1	191430662	LVASGRDJLHDXHF-PWSUYJOCSA-N	282.409	2.748	0	50	CFAA	
CCN(Cc1coc(C)n1)[C@H]1CCN(c2ccccc2)C1=O	647964407	IJMKWUIQSBYHLK-INIZCTEOSA-N	299.374	2.610	0	50	CFAA	
O=C(O)c1nc2cc(Br)ccc2s1	38540543	ZCGXSIAWVAKJGK-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	in-vitro
CC(C)NC(=O)Nc1ccc(Br)cc1	395108	UOSOJZCBFAIKRB-UHFFFAOYSA-N	257.131	2.979	0	50	CFAA	
CC(C)(O)C1CN(C(=O)Nc2ccccc2Cl)C1	225680344	AYEYWPONJYEONU-UHFFFAOYSA-N	268.744	2.575	0	50	CFAA	
CCc1n[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1	6558527	UFMVDHRWGWLCAR-UHFFFAOYSA-N	275.377	2.959	0	50	CFAA	
C[C@@H]1Cc2c3c(n(C)c2[C@@H](C)C1)[C@H](NC=O)CCC3	5722339	JGKUCOKSRHBTHC-COPLHBTASA-N	260.381	2.834	0	50	CFAA	
NC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1	5731419	OVXHCXQXXLLNRL-MSOLQXFVSA-N	294.398	2.778	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C	5912204	XJKPZBQMOYTSPX-XFBWCDHKSA-N	279.380	2.509	0	50	CFAA	biogenic
CC(C)(C)NC(=O)c1cc(COc2ccccc2)[nH]n1	11820368	DHAGXAQJRCOKJO-UHFFFAOYSA-N	273.336	2.517	0	50	CFAA	
O=C(Nc1ccnc2c(F)cccc12)C1CCOCC1	1857724994	IJCSDIQNJFJTEJ-UHFFFAOYSA-N	274.295	2.739	0	50	CFAA	
O=C(N[C@H]1CC[C@H](c2ccccc2F)C1)c1cnns1	334178756	AHBFTKCRYRHPGT-UWVGGRQHSA-N	291.351	2.743	0	50	CFAA	
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCOCC2)cc1	437212	UCVMDVRIIAHPGK-CQSZACIVSA-N	275.392	2.847	0	50	CFAA	
Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)O)cc2oc1=O	2559456	UVRGNUAFJDCMAJ-MRVPVSSYSA-N	296.706	2.915	0	50	CFAA	in-vitro
CNCCOc1ccc(OCc2ccccc2)cc1	5013517	NTSIFAPFMHLCRP-UHFFFAOYSA-N	257.333	2.864	0	50	CFAA	in-vitro
C[C@@H](CCc1ccccc1F)C(=O)N1CCCC[C@@H]1CN	237348720	HZHUJLMHYGMUEP-DZGCQCFKSA-N	292.398	2.734	0	50	CFAA	
C[C@@H]1C[C@@H](O)CN1C(=O)NCc1cc2ccccc2s1	336050835	KKIYCPXPVBQMCM-ZYHUDNBSSA-N	290.388	2.566	0	50	CFAA	
O=C(CCc1ccoc1)N[C@@H](CCO)C1CCCCC1	130338951	UHGCTWGSDVGUKS-HNNXBMFYSA-N	279.380	2.660	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccccc2O)cc1C	16489338	IJYZCIYUNYENQL-UHFFFAOYSA-N	285.343	2.818	0	50	CFAA	
Cc1cc(N[C@@H](C)CCn2cccn2)cc(C(=O)O)c1	905753436	LAJKCSDWFUDENW-LBPRGKRZSA-N	273.336	2.780	0	50	CFAA	
C[C@H](N[C@@H]1CCc2c[nH]nc2C1)c1ccc2c(c1)CCCO2	850440676	BLLXXVNRJKFPQZ-BLLLJJGKSA-N	297.402	2.943	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CC(c2ccccn2)C1	863947861	JRWVOWKDIPSFMS-MELADBBJSA-N	270.376	2.834	0	50	CFAA	
C1=C[C@@H]2CC[C@H]1C[C@@H]2NCc1ccc(Cn2cncn2)cc1	863983930	NRZGJWCRCNKYDA-QGTPRVQTSA-N	294.402	2.771	0	50	CFAA	
c1nc(NCCCCC2CC2)cc(=NCC2CC2)[nH]1	1875341926	OQOCIORSMSXHHN-UHFFFAOYSA-N	260.385	2.713	0	50	CFAA	
CC1CN(C(=O)c2cccc(-c3ccncc3)c2)C1	1875308899	GSLIQRKGLDPRSN-UHFFFAOYSA-N	252.317	2.841	0	50	CFAA	
N[C@H]1CCC[C@H](NC(=O)c2[nH]ccc2-c2ccccc2)C1	1875313104	XBOZNYQKYIWQDZ-KBPBESRZSA-N	283.375	2.681	0	50	CFAA	
c1cc(OC2CCC2)cc(CN[C@H]2CCCn3nccc32)n1	1775994705	UWSSCJYZBJHFQQ-INIZCTEOSA-N	298.390	2.834	0	50	CFAA	
CN(Cc1ccccc1)C1CCN(Cc2cncn2C)CC1	670460101	HSZHMTPVJUPMHQ-UHFFFAOYSA-N	298.434	2.517	0	50	CFAA	
Cc1csc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1	393295581	DDORVWHTSYQGKY-UHFFFAOYSA-N	277.301	2.713	0	50	CFAA	
c1ccc(-c2nc(CN3CC[C@@H]4CNC[C@@H]43)cs2)cc1	335308199	HXFAMYISIMVIJC-HIFRSBDPSA-N	285.416	2.604	0	50	CFAA	
COCc1ccccc1-n1cc(-c2cncc(F)c2)nn1	2325818305	SRGVGWZGMZLHMU-UHFFFAOYSA-N	284.294	2.615	0	50	CFAA	
C=CC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C)C	863971398	RSKGPRCITYZGEE-UHFFFAOYSA-N	264.712	2.590	0	50	CFAA	
COc1cc(C=O)ccc1OCC(=O)Nc1ccc(C)cc1	78989	GCPDRBYCSQDYGM-UHFFFAOYSA-N	299.326	2.834	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)Nc1cccc(F)c1	529188	DMGUEUULNJAZKX-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1nnc(-c2ccccc2)o1	2356145628	GCCAVXODWANTKV-FICVDOATSA-N	299.374	2.614	0	50	CFAA	
O=C(c1ccc(F)cc1Cl)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356163996	ZZYVFRWKJLKDME-GDNZZTSVSA-N	297.757	2.997	0	50	CFAA	
OC[C@H](N[C@@H]1CCCc2c(O)cccc21)c1ccco1	225409068	PTENHXUVFIIBLG-KGLIPLIRSA-N	273.332	2.686	0	50	CFAA	
COCCN(Cc1c[nH]c(C)n1)Cc1ccccc1F	55089610	AJIOMIYTLZQWFG-UHFFFAOYSA-N	277.343	2.506	0	50	CFAA	
S=C(NCc1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2	101848190	VBXZMNHMHCJQAU-MELADBBJSA-N	260.406	2.839	0	50	CFAA	
Cc1oc2c(c1C(=O)O)C(=O)C[C@H](c1ccco1)C2	22127080	FSHLEQMJAXCRJV-QMMMGPOBSA-N	260.245	2.792	0	50	CFAA	
Cc1cc(C)nc(N(C)Cc2ccc(Cl)nc2)n1	65366155	LVTJJBOVYOJGGL-UHFFFAOYSA-N	262.744	2.778	0	50	CFAA	
O=C1c2ccccc2[C@@]2(c3ccc(Cl)cc3)NCCN12	20365550	WUFFYAFXNGRHNO-INIZCTEOSA-N	284.746	2.600	0	50	CFAA	in-vitro
C[C@@H]1CCCN(CCC(=O)N(C)Cc2cccs2)C1	20453995	MXSMJLHEALYMKE-CYBMUJFWSA-N	280.437	2.829	0	50	CFAA	
O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccccc1F	108896	GZGXDTIUFTVUCW-AWEZNQCLSA-N	299.305	2.587	0	50	CFAA	
Cc1ccc2ncnc(NCc3cccnc3)c2c1	122890	KHPRXHQGWUHDGS-UHFFFAOYSA-N	250.305	2.945	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCc2c(cccc2C(=O)O)C1	215765349	VNSFCRMTSFYSNY-NSHDSACASA-N	291.347	2.767	0	50	CFAA	
CCOC(=O)c1sc(-c2ccc(O)c(C=O)c2)nc1C	39351849	NJRGQNNSIAFIJC-UHFFFAOYSA-N	291.328	2.813	0	50	CFAA	in-vitro
CCN(CC)C[C@H](C)[C@@H](C)OC(=O)c1ccc(O)cc1	2900289	WGGFZEPTHKRXIN-QWHCGFSZSA-N	279.380	2.915	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1	76409191	LTXRVSUEOPQQGI-HNNXBMFYSA-N	291.391	2.849	0	50	CFAA	
CC(=O)c1ccc(C(=O)N2CCC(c3cn[nH]c3)CC2)cc1	363353359	SRTUNVLZGXWBKZ-UHFFFAOYSA-N	297.358	2.632	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H]1c1ccccc1	336255355	YLPUSVIDHMIVCZ-OAHLLOKOSA-N	269.348	2.543	0	50	CFAA	
CC[C@@H]1[C@@H](Nc2ncnc3ccccc23)[C@@H]2CCO[C@@H]21	222299088	NXGYSDHHZZHVFF-DZGBDDFRSA-N	269.348	2.855	0	50	CFAA	
CC(=O)c1c(-c2ccc(-c3cc[nH]n3)cc2)cnn1C	426700055	OMCYWZVIZITRKU-UHFFFAOYSA-N	266.304	2.680	0	50	CFAA	
CNC(=O)c1ccc(-c2ccc(F)cc2OC)s1	426523735	VPEAGTPSGOTLCG-UHFFFAOYSA-N	265.309	2.922	0	50	CFAA	
Cc1c(-c2cnc3ccc(F)cc3c2)nc[nH]c1=N	426555844	GJXSRLSEMBSDFG-UHFFFAOYSA-N	254.268	2.552	0	50	CFAA	
Cc1cc(-c2cc(F)ccc2F)cnc1-n1cnnc1	426360463	SZWBMCHEFPDVNB-UHFFFAOYSA-N	272.258	2.916	0	50	CFAA	
Cc1cccc(C[C@@H](C)NC(=O)CC2=CCCC2)n1	426690755	UZEMGHOSBZTKLU-CYBMUJFWSA-N	258.365	2.938	0	50	CFAA	
c1ccc(CCN2CCC[C@H](CNc3ncccn3)C2)cc1	91644852	QGJNJLAOFKHNCN-QGZVFWFLSA-N	296.418	2.843	0	50	CFAA	
CC[C@H](C(=O)N(CC)Cc1ccc(C)o1)n1cccn1	91493427	ZQCOXNBIGAIVTB-CQSZACIVSA-N	275.352	2.784	0	50	CFAA	
CC[C@H](NCc1conc1C)c1ccc2c(c1)OCCO2	293658439	SZUJTFOKCLPSQO-AWEZNQCLSA-N	288.347	2.995	0	50	CFAA	
CCN(Cc1cc(OC)ccn1)[C@H]1CCOC(C)(C)C1	244718673	LOUTTYDXYZIUBP-AWEZNQCLSA-N	278.396	2.870	0	50	CFAA	
COCc1ccc2ccccc2c1[C@H]1CCN[C@@H]1C(=O)O	261361175	XLTCQXGEQZHOOV-ZBFHGGJFSA-N	285.343	2.516	0	50	CFAA	
CN(Cc1cnc(N)s1)Cc1nc2c(s1)CCCC2	262144364	ZJTCHBNCYGCXDU-UHFFFAOYSA-N	294.449	2.693	0	50	CFAA	
FC(F)(F)c1cnc(CO[C@H]2CCNC2)c(Cl)c1	261494982	ZMYSHTWKSGKMFN-QMMMGPOBSA-N	280.677	2.632	0	50	CFAA	
Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1ncon1	823701061	CSBHBZJZZMZCNE-UHFFFAOYSA-N	297.362	2.504	0	50	CFAA	
CCN(CC)C[C@H](C)NCc1ccc2c(c1)nc(C)n2C	823074732	IPZDYAOFNSHGNK-ZDUSSCGKSA-N	288.439	2.702	0	50	CFAA	
Cc1cc(CN(C)[C@@H](C)Cn2nc(C)c(Cl)c2C)no1	584886217	QIXSCXQRYVEMKO-VIFPVBQESA-N	296.802	2.970	0	50	CFAA	
CC[C@@H]1C=CCN1S(=O)(=O)c1cc(C)sc1C	952981883	KSJYKAGPJJYADU-LLVKDONJSA-N	271.407	2.704	0	50	CFAA	
C[C@@H]1CCc2[nH]nc(C(=O)Nc3c[nH]c4nccc-4c3)c2C1	1558287234	VIMHHJQHSADXGP-SECBINFHSA-N	295.346	2.615	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC([C@@H]2CCCCN2)CC1	91303642	BIJMEPSIGYURDY-ZDUSSCGKSA-N	268.401	2.776	0	50	CFAA	in-vitro
C[C@H](CNC(=O)N[C@@H]1CCCC[C@H]1O)Cc1cccs1	185528515	YWJXOKVZIXMCDS-IACUBPJLSA-N	296.436	2.529	0	50	CFAA	
Cc1nn(C)cc1CN1CCC[C@H]1c1nc2c([nH]1)CCCC2	275475182	HYTJHPBMVRKZLJ-INIZCTEOSA-N	299.422	2.668	0	50	CFAA	
C[C@@H]1OCC[C@H]1[S@@](=O)Cc1ncc(-c2ccccc2)o1	170689304	YMRMONQRCNRSGV-CJAGKMTESA-N	291.372	2.768	0	50	CFAA	
CC(C)(C#N)CCCOC(=O)c1ccc(C=O)cc1	170615766	BCIWHIOZLSJUFI-UHFFFAOYSA-N	259.305	2.986	0	50	CFAA	
CO[C@@H]1CC[C@@H](NC2CCN(C3CCCCC3)CC2)C1	188806697	WVLNUFGPFOQVIA-NVXWUHKLSA-N	280.456	2.941	0	50	CFAA	
C[C@H]1C[C@H](C(=O)NCc2cccc(CO)n2)CC(C)(C)C1	585086015	HQAPQKSASPFBPA-STQMWFEESA-N	290.407	2.653	0	50	CFAA	
Clc1cnc(N2CC[C@H](Oc3ccccc3)C2)nc1	570086852	SZQWSVWRTCBVEL-ZDUSSCGKSA-N	275.739	2.788	0	50	CFAA	
COC(=O)COc1cccc(NC(=O)c2cccs2)c1	619070	PDGCAEWDUHZYES-UHFFFAOYSA-N	291.328	2.552	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1Cc1cn2cc(Cl)ccc2n1	225227497	AJVLTHAXNILYGZ-WDEREUQCSA-N	279.771	2.597	0	50	CFAA	
OC[C@@H]1CC[C@H](NCc2cccc(OC(F)F)c2)C1	449424789	GCXBGGGQPKSTIH-NEPJUHHUSA-N	271.307	2.539	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1CCC[C@H](C(N)=O)C1	4021868	HRYONARCMQWNRK-HNRFISLBSA-N	264.413	2.876	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)c1cccc3c1NCCC3)C2	1775983252	UQBROBGMWXOIAM-SUMWQHHRSA-N	270.376	2.917	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)Nc1ccc3c(c1)OCO3)C2	1775984340	PLICWPGGNLDLJR-MEBBXXQBSA-N	274.320	2.679	0	50	CFAA	
CCC[C@@H](C)C(=O)Nc1nc(CC(=O)OCC)cs1	5591403	JZXQTFLPKMIBJK-SECBINFHSA-N	284.381	2.623	0	50	CFAA	
C[C@@H](NC(=O)c1c(Cl)cnn1C)c1ccccc1	6729527	ZKJNUCUSXIKVAK-SECBINFHSA-N	263.728	2.565	0	50	CFAA	
COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)NCC2	896042	LVVKXRQZSRUVPY-OAHLLOKOSA-N	285.343	2.536	0	50	CFAA	biogenic,in-vivo
c1ccc(Cc2nnc3sc(-c4ccncc4)nn23)cc1	612890	WTSQTCFACOPZNI-UHFFFAOYSA-N	293.355	2.839	0	50	CFAA	
C=CC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)n1	863971387	RAMJTJLPIZTCAQ-UHFFFAOYSA-N	266.300	2.808	0	50	CFAA	
COc1ccc2c(N3CCC(O)CC3)cc(C)nc2c1	1875294757	VYRZVSUXMBIBKA-UHFFFAOYSA-N	272.348	2.513	0	50	CFAA	
Cc1[nH]nc(-c2nc([C@@H]3CCOC[C@H]3C)no2)c1Cl	1875298666	JEFOOFPFAYUOAA-HTRCEHHLSA-N	282.731	2.562	0	50	CFAA	
Cc1cccc(N2CCN(CC3CCC3)[C@@H](C)C2)n1	1875264816	LSWDQYZDEIQIIP-AWEZNQCLSA-N	259.397	2.701	0	50	CFAA	
c1ccc2cc(OCCN3CCOCC3)ccc2c1	19312430	WLSIZVIXABCINF-UHFFFAOYSA-N	257.333	2.551	0	50	CFAA	
CCOC(=O)c1nn(C(C)(C)C)c(C)c1Br	1775955786	HLADFQRDAWVLOK-UHFFFAOYSA-N	289.173	2.886	0	50	CFAA	
CCO[C@@H]1C[C@H](N(C)C(=O)Nc2c(C)n[nH]c2C)C1(C)C	2325736906	ZCWXMCICQVFNKW-NWDGAFQWSA-N	294.399	2.694	0	50	CFAA	
O=C(NCC1(F)CCC1)c1cccc(-c2ccncc2)n1	2325791657	CWFGKIQCQWBLAM-UHFFFAOYSA-N	285.322	2.766	0	50	CFAA	
Cc1ccc2ncc(C(=O)NCCN3CCCCC3)cc2c1	2325868606	COJDFFPTBUSJRT-UHFFFAOYSA-N	297.402	2.759	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(C(=O)NC(C)(C)C)cc1	121415	QJEHXWGQCIJVEH-UHFFFAOYSA-N	276.380	2.743	0	50	CFAA	
O=C1C=CC(=O)N1c1ccc(-c2nc3ccccc3o2)cc1	155800	BGGCPIFVRJFAKF-UHFFFAOYSA-N	290.278	2.924	0	50	CFAA	
CC[C@H]1CCCCN1S(=O)(=O)c1cccs1	249525	CLWGVBHRPNBUTM-JTQLQIEISA-N	259.396	2.701	0	50	CFAA	
O=C(O)c1cc(-c2ccccn2)nc2ccccc12	312247	WSYCFYURDIXHNT-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	
CCOc1ccc2ccccc2c1CNc1nnnn1CC	360691	SJWBENCOSDXLRK-UHFFFAOYSA-N	297.362	2.857	0	50	CFAA	
Cc1ccc([C@H](NC(N)=O)c2ccc(F)cc2)cc1	437979	GPQNAEMXMBPYQD-AWEZNQCLSA-N	258.296	2.892	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc3c2OCC3)c(CO)c1	2356154700	GTOKSYHBAQCZCL-UHFFFAOYSA-N	283.371	2.842	0	50	CFAA	
CNCCCOc1ccccc1Nc1cccc(C(N)=O)c1	2356155485	FPIOYRKARMRQFH-UHFFFAOYSA-N	299.374	2.517	0	50	CFAA	
Cc1nc(N[C@@H](C(=O)N(C)C)c2ccccc2)nc(C)c1C	2356162804	KTUFLUSPRJVAJI-OAHLLOKOSA-N	298.390	2.643	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NCc2ccccc2)c(C)c1	2838659	XDDZVLBNGKUOSB-UHFFFAOYSA-N	282.343	2.558	0	50	CFAA	
CCCNC(=O)COc1ccc(C)cc1Br	2949885	OBVPZZWCPCZCOM-UHFFFAOYSA-N	286.169	2.663	0	50	CFAA	
Cc1ccc(NC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1	6805707	VQRQRYAAKUZQBX-OAHLLOKOSA-N	296.326	2.723	0	50	CFAA	
COC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1	2537648	WILZWILKJGRVOA-UHFFFAOYSA-N	296.676	2.996	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1	101700694	RTTLUHIUZQOUBN-ZIAGYGMSSA-N	255.317	2.759	0	50	CFAA	
Cc1nc(-c2ccccc2)oc1C(=O)NCC(=O)C(C)C	135143220	IMQZFLKYINSODF-UHFFFAOYSA-N	286.331	2.605	0	50	CFAA	
C[C@H](CNCCOc1ccccn1)c1ccccc1	57353346	USCPDXNQJBJDJU-CQSZACIVSA-N	256.349	2.854	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c1OC	8553107	ALDVPIHLUBBLNN-UKPHBRMFSA-N	291.391	2.660	0	50	CFAA	
Oc1cc(CN[C@@H]2CCc3c(O)cccc32)nc(C2CC2)n1	459488507	OTRHLDOILVSZDP-CQSZACIVSA-N	297.358	2.542	0	50	CFAA	
C/C=C/CC(=O)NC[C@@H]1CCN(Cc2ccccc2F)C1	67878710	JUYCOZOSCDDQCN-HSWBROFVSA-N	290.382	2.730	0	50	CFAA	
COc1ccc(-n2cnc3ccccc32)cc1CO	65507378	MDFDTWXQPHNWCI-UHFFFAOYSA-N	254.289	2.526	0	50	CFAA	
CC[C@H]1NC(=O)N([C@H]2C[C@H](c3cccc(Cl)c3)C2)C1=O	348759939	PWOBMFMAOYCHPP-RAIGVLPGSA-N	292.766	2.916	0	50	CFAA	
C[C@H](Cn1cncn1)NCc1ccc2sccc2c1	65433853	BIQWIOXDMGXPHX-LLVKDONJSA-N	272.377	2.671	0	50	CFAA	
CO[C@@](C)(c1noc(-c2cn3ccnc3s2)n1)C1CC1	350425867	ZQRXQLHFSNAOFX-CYBMUJFWSA-N	290.348	2.717	0	50	CFAA	
CCC1=NO[C@@H](CNc2cc(C)nc(-c3cccnc3)n2)C1	65409815	SNPOOCHQXXMWJQ-CQSZACIVSA-N	297.362	2.814	0	50	CFAA	
Cc1cc(=O)n(-c2nc(-c3ccccc3)cs2)[nH]1	2497012	UIIZYLXNRBBJPM-UHFFFAOYSA-N	257.318	2.598	0	50	CFAA	
NCCc1cccc(-c2cccc3c2CCNC3)c1	71775573	UHNHRYXHSYDCLG-UHFFFAOYSA-N	252.361	2.501	0	50	CFAA	
CCOCC(=O)N1CCC(F)(c2cccc(OC)c2)CC1	253397769	WTMBGQBOSDIRPY-UHFFFAOYSA-N	295.354	2.519	0	50	CFAA	
CCNc1ncc(CN2CCCC[C@@H]2CCCOC)cn1	77554012	URZHSTYFUQIUQD-OAHLLOKOSA-N	292.427	2.690	0	50	CFAA	
COc1cc(CN[C@H](C)[C@H]2CCOC2)c2ccccc2n1	124828650	CKOOAPUVYVKUTI-OLZOCXBDSA-N	286.375	2.758	0	50	CFAA	
COC(=O)c1cc(N)c(N)c(F)c1Nc1ccccc1	71792968	JHIJEIVUKKHRAU-UHFFFAOYSA-N	275.283	2.520	0	50	CFAA	
N[C@H]1CCC[C@@H](C(=O)NCCCc2ccc(Cl)cc2)C1	215640572	JZNXTYBGYZYEMB-HIFRSBDPSA-N	294.826	2.906	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)[C@@H]2CC[C@@H](N)C2)cc1	236663210	XFJPXIJVOMWQCO-ZIAGYGMSSA-N	260.381	2.900	0	50	CFAA	
CC(C)n1ccc(NC(=O)Nc2cc([C@@H]3C[C@H]3C)n[nH]2)n1	280837864	VXPJRXNPYABIAJ-NXEZZACHSA-N	288.355	2.955	0	50	CFAA	
c1ccc2[nH]c([C@H]3CCCN(c4cnccn4)C3)nc2c1	77515991	HZSPXRLGYDEXML-LBPRGKRZSA-N	279.347	2.737	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC=C(c2ccncc2)C1	334217845	SNRBEKXZZDEPOJ-UHFFFAOYSA-N	267.332	2.648	0	50	CFAA	
O=C([C@@H]1CSc2ccccc21)N1CCC[C@H]1c1ncc[nH]1	242140863	WPXOZQGPSAMSKV-OLZOCXBDSA-N	299.399	2.963	0	50	CFAA	
O=C(OCc1ccccc1)[C@@H]1CN1Cc1ccccc1	98213371	BFJUHMYAEJXNBP-ATNAJCNCSA-N	267.328	2.614	0	50	CFAA	
Cc1nc([C@@H]2CCOC2)cc(=NCc2ccc(C)c(C)c2)[nH]1	426691181	LUSOFVXDWROXCU-MRXNPFEDSA-N	297.402	2.940	0	50	CFAA	
CC(C)(C)OC(=O)NCc1cnc(Br)s1	95495940	YKVJDNHDCQSTFN-UHFFFAOYSA-N	293.186	2.930	0	50	CFAA	
C[C@@H]1Oc2ccccc2[C@@H](NCc2ccccc2)[C@@H]1O	96027889	BXDXXMHVUIZCKR-JCURWCKSSA-N	269.344	2.659	0	50	CFAA	
Cc1nn(C)c2nc(Nc3ncc(F)cc3F)sc12	96163013	ASLMUBRIPFRLIY-UHFFFAOYSA-N	281.291	2.755	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1nccn1Cc1ccccc1	95518316	GNHKFIAZSFECFS-OAHLLOKOSA-N	299.374	2.908	0	50	CFAA	
C[C@@H]1[C@@H](N2C(=O)c3ccccc3[C@@H]2O)CCC[C@H]1C	245253589	IOPUUDZLANMLQA-PKIAMQTDSA-N	259.349	2.958	0	50	CFAA	
COc1ccc([C@@H](C)Nc2cc([C@H]3C[C@@H](N)C3)ncn2)cc1	240203818	JTRKDPVVRGQXJN-BNOWGMLFSA-N	298.390	2.863	0	50	CFAA	
C[C@H]1[C@H](O)CCCN1C(=O)Nc1ccsc1Cl	297854593	OYSAZHUHQXOSGH-IONNQARKSA-N	274.773	2.779	0	50	CFAA	
COc1cccc(-c2nc(SC)ncc2C(=O)O)c1F	534577150	SJTVEVTVCGETER-UHFFFAOYSA-N	294.307	2.711	0	50	CFAA	
Cc1ccn(CC(=O)Nc2ccc3oc(C)cc3c2)n1	825151520	WEMARLJEHISRNY-UHFFFAOYSA-N	269.304	2.885	0	50	CFAA	
COCCNC(=O)Nc1cc(Cl)ccc1Cl	2171695	GJGINOUTFTZAKD-UHFFFAOYSA-N	263.124	2.761	0	50	CFAA	
Cc1ccc(N2CCN(Cc3cnc(C)cn3)CC2)c(C)c1	852742559	KUYGFFULCTUQHX-UHFFFAOYSA-N	296.418	2.724	0	50	CFAA	
COC[C@H](C)C(=O)N1CCC[C@@H]1CC(=O)c1ccccc1	267988274	JTRLYCMOLHKWIC-DZGCQCFKSA-N	289.375	2.533	0	50	CFAA	
CCc1cc(-c2nccn2-c2c(C)nn(CC)c2C)on1	1857690157	CILNYAPZZWQLQV-UHFFFAOYSA-N	285.351	2.923	0	50	CFAA	
C[C@H]1CON(C(=O)CSc2ccc(Cl)cc2)C1	1857693964	UXSXEVDTLRVXKX-SECBINFHSA-N	271.769	2.842	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc(C3CC3)nc2O)c(O)c1	1587216811	CBWMNVBIYLCWHZ-UHFFFAOYSA-N	284.315	2.931	0	50	CFAA	
CCO[C@@H]1C[C@H](Nc2ncnc3ccccc23)[C@@]12CCCO2	273447471	CNFPSBHMJCCRPL-UXLLHSPISA-N	299.374	2.768	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)c2ncccc2F)C1	585102511	VJZCETGKKZHGMP-LLVKDONJSA-N	282.384	2.969	0	50	CFAA	
O=C(C(F)F)N1CC[C@H](c2ccc(Cl)cc2)C1	279071074	QZAXXJCIQMWOTM-VIFPVBQESA-N	259.683	2.921	0	50	CFAA	
O=C(Nc1ccc(O)nn1)c1ccc(Cl)c(Cl)c1	170600360	QEGOTGCAADFYGR-UHFFFAOYSA-N	284.102	2.741	0	50	CFAA	
Cc1ccccc1Cc1c(C=O)nc2n1CCCC2	575444727	DRHPXRYVFSDZGT-UHFFFAOYSA-N	254.333	2.931	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)c1cccc2c1CCC2	195118130	HLRAUAVSWZRSPN-UHFFFAOYSA-N	255.321	2.768	0	50	CFAA	
CCOc1ccccc1CN1CC[C@@H](N2CCCC2)C1	97446993	CRJGJMKZGDDSAE-MRXNPFEDSA-N	274.408	2.755	0	50	CFAA	
CC1(C)CN(C(=O)c2cc3ccccc3o2)CCO1	336377962	OSBZFQTYRGWTPB-UHFFFAOYSA-N	259.305	2.684	0	50	CFAA	
COc1ccc(-c2nc(-c3ccncc3)no2)c(OC)c1	467097	YBZUJPYAFDJBOT-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
O=C(OCc1ccc(Br)cc1)c1cnccn1	469636	XGLPAGKYVICXSV-UHFFFAOYSA-N	293.120	2.596	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1	470397	AKMWVOOLBRYFTQ-UHFFFAOYSA-N	292.360	2.786	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)NCc2ccco2)cc1	5002357	BPEKZZCNBKJBFT-LBPRGKRZSA-N	259.305	2.672	0	50	CFAA	
CC(C)(C)CC(=O)N1CCN(Cc2ccc(F)cc2)CC1	12381417	CGTFUJAXSJYFJW-UHFFFAOYSA-N	292.398	2.906	0	50	CFAA	
COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C	13669989	ZMUXTQFBHDVZQL-UHFFFAOYSA-N	291.372	2.829	0	50	CFAA	
O=C(O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1	14987694	ZWXCRCVLSBGYFC-UHFFFAOYSA-N	280.711	2.782	0	50	CFAA	
COc1cc(NC(=O)c2c(C)noc2C)cc(OC)c1	6378497	JNRJAOYKRRBABQ-UHFFFAOYSA-N	276.292	2.561	0	50	CFAA	
O=C(O)[C@H]1C[C@]12CCCN(C(=O)OCc1ccccc1)C2	145571846	AFZFJLKFGPVCET-CJNGLKHVSA-N	289.331	2.510	0	50	CFAA	
O=C(NCCCN1CCCCC1)c1ccccc1Cl	5771678	OUXRNVPGAPSRNP-UHFFFAOYSA-N	280.799	2.946	0	50	CFAA	
COc1ccc2c(c1)CC[C@](C)(CCC(=O)O)C2=O	5370263	PRDMTQQQIMROAR-OAHLLOKOSA-N	262.305	2.695	0	50	CFAA	
C[C@@H](NCc1cn(C)nc1-c1ccccc1)c1cnc[nH]1	1857528050	JXPIOORIDIFSJI-GFCCVEGCSA-N	281.363	2.661	0	50	CFAA	
COC(=O)Cc1ccc(NC(=O)[C@H]2CC=CCC2)cc1F	408521865	VPFMNLUNSDHFIP-NSHDSACASA-N	291.322	2.836	0	50	CFAA	
COC(=O)c1cc(-c2ccc(Br)cc2)on1	2503034	QDMKBPFKVHCOEZ-UHFFFAOYSA-N	282.093	2.891	0	50	CFAA	aggregator,in-vitro
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cccc3[nH]ccc23)C1	643773282	QBGAUOUDMXZEDM-CJNGLKHVSA-N	296.374	2.853	0	50	CFAA	
CN(Cc1noc(C2CC2)n1)C(=O)[C@@H]1CCCCC1(F)F	334029055	JMNCHNUJQFIFHT-JTQLQIEISA-N	299.321	2.731	0	50	CFAA	
CC(C)c1ncsc1C(=O)NCCN1CCC[C@@H](C)C1	448708753	OMGDFRTVXXIGQH-GFCCVEGCSA-N	295.452	2.728	0	50	CFAA	
CC[C@H](C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O	13681086	YCXJWZMMTSVQPW-FZMZJTMJSA-N	290.363	2.648	0	50	CFAA	
Cc1nc(CC(=O)N2CCC[C@H]2c2cccc(C)c2C)n[nH]1	669118751	ZICCVAZTWQPNSP-HNNXBMFYSA-N	298.390	2.636	0	50	CFAA	
OCc1cccc(NCc2cc3n(n2)CCCC3)c1Cl	902070626	SQFQZDLVDOOVGS-UHFFFAOYSA-N	291.782	2.977	0	50	CFAA	
Cc1cnc(O)n1-c1ccc(C(=O)N2CCC[C@H]3C[C@H]32)cc1	804299759	SAEJSVLCFPCJHC-DZGCQCFKSA-N	297.358	2.511	0	50	CFAA	
CN(C)c1ncccc1-c1ccc2c(c1)CCC2=O	1242155557	AOHWGMCHMSEJLI-UHFFFAOYSA-N	252.317	2.944	0	50	CFAA	
COc1ccc(Cn2nc(Cl)c(C=O)c2C)cc1	1857786954	RJOJCAGLDRXEDS-UHFFFAOYSA-N	264.712	2.714	0	50	CFAA	
Cc1c(C[S@@](C)=O)cccc1NCc1cccnc1O	1875284588	AMAVPLUKXNMSGY-HXUWFJFHSA-N	290.388	2.586	0	50	CFAA	
O=C(N1CCCC1)N(CC(F)(F)F)c1ccccn1	1875378955	JFRSZJIDQLTQJQ-UHFFFAOYSA-N	273.258	2.666	0	50	CFAA	
O=C(Nc1ccnn1C1CCC1)c1ccc2c(c1)CCOC2	890362668	WTKMCMMGITYADM-UHFFFAOYSA-N	297.358	2.933	0	50	CFAA	
C[C@@H](O)c1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1	250230286	IXYDQJJWXXTTRR-XTBFLFJDSA-N	273.376	2.792	0	50	CFAA	
O=C(O)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1F	300408231	ORISZSWLBKIGSV-AUTRQRHGSA-N	277.295	2.899	0	50	CFAA	
CN(Cc1ccnc2ccccc12)Cc1nccn1C	545490533	NESVPWSSOSYZAA-UHFFFAOYSA-N	266.348	2.600	0	50	CFAA	
COC(=O)Cc1cccc(-c2ccc(C=O)cc2)c1	115290826	URDNBQGBIMEJCW-UHFFFAOYSA-N	254.285	2.882	0	50	CFAA	
CN(C1CC(CO)C1)[C@H]1CCc2c(F)ccc(F)c21	2325807885	BUQBYQONDHBNRM-FDZGAKKTSA-N	267.319	2.655	0	50	CFAA	
CN(C(=O)c1cc2ccc(Cl)c(F)c2[nH]1)c1cn[nH]c1	2325840699	MHKBNVVWPSIWME-UHFFFAOYSA-N	292.701	2.960	0	50	CFAA	
CC(=O)c1cc2cc(Br)ccc2oc1=O	67467	XFQYOFLFNKCHLG-UHFFFAOYSA-N	267.078	2.758	0	50	CFAA	in-vitro
CC[C@]1(c2cccc(OC)c2)CCCCN(C)C1=O	86297	AFBQUXAODCBPRJ-MRXNPFEDSA-N	261.365	2.985	0	50	CFAA	
CN(C)CCCN1C(=O)CS[C@H]1c1cccc(Cl)c1	196398	JDMFQXLAGLWHOH-AWEZNQCLSA-N	298.839	2.866	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1	259990	DTJVZQGEHLICEJ-UHFFFAOYSA-N	291.328	2.525	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)cc1C	309202	BGDPKMWADMIQCW-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1O	329702	LYZLAAGMRAWVJI-LBPRGKRZSA-N	255.317	2.753	0	50	CFAA	
CN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1	409688	MHGBNKILXYHXGE-UHFFFAOYSA-N	288.178	2.773	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCO2)c(Br)c1	483569	DVKIUMCLJWFBTE-NSHDSACASA-N	284.153	2.875	0	50	CFAA	
Cc1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)oc2ccccc12	1053892	QIKBEDMTOIIEMJ-QWRGUYRKSA-N	273.332	2.991	0	50	CFAA	
Cc1nn2cccnc2c1-c1ccc(-n2cccn2)cc1	2356148442	WVQWPPAWTIUPDH-UHFFFAOYSA-N	275.315	2.890	0	50	CFAA	
O=C(O)Cc1ccccc1-c1ccc2c(c1)OCO2	2581018	YBXCAXSPPQGOJE-UHFFFAOYSA-N	256.257	2.709	0	50	CFAA	
CCc1ccccc1Nc1nccc(N2CCC[C@@H](O)C2)n1	2356153906	ZINRLEDPTLUGSY-CQSZACIVSA-N	298.390	2.744	0	50	CFAA	
Cc1ccc(C[S@](=O)c2nc(Cl)ns2)cc1	4290527	KXQKHMPTGGKSMG-MRXNPFEDSA-N	272.782	2.808	0	50	CFAA	
Cc1ccccc1[C@@H]1N=C(N)Nc2nc3ccccc3n21	4705394	UWJMWQSMLMAMEF-CQSZACIVSA-N	277.331	2.632	0	50	CFAA	
O=C(Nc1ccccc1F)c1ncn(-c2ccccc2)n1	4840631	AADUPJSCUYUAMG-UHFFFAOYSA-N	282.278	2.659	0	50	CFAA	
COCCOc1ccc(C(=O)N(C)c2ccccc2)cc1	8723073	KZPWIFVAPDZOAH-UHFFFAOYSA-N	285.343	2.988	0	50	CFAA	
Cc1cc(Nc2nccc(-n3cccn3)n2)ccc1N(C)C	225403074	GSPVNTMSFKJXJY-UHFFFAOYSA-N	294.362	2.780	0	50	CFAA	
c1ccn2c(CN[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@H]43)nnc2c1	245266954	KWAGUFLUAQNVKT-ARILJUKYSA-N	282.391	2.644	0	50	CFAA	
CCn1ccc2ccc(CN3CC[C@@H](CNC(C)=O)C3)cc21	67674995	ZGIYGTXHGNKTMY-INIZCTEOSA-N	299.418	2.619	0	50	CFAA	
COCC1(c2nc(C)nn2-c2ccc(F)cc2)CCC1	65393389	YLQSKJLUULBYOH-UHFFFAOYSA-N	275.327	2.783	0	50	CFAA	
COC[C@@]1(C)CCN(C(=O)c2c[nH]c3cccc(F)c23)C1	1363034421	WDHNKBWLNIIXSO-INIZCTEOSA-N	290.338	2.806	0	50	CFAA	
COc1ccc(C[C@@H](N)C(=O)OC(C)(C)C)cc1Cl	34498818	JDCASFGCLDBBSC-LLVKDONJSA-N	285.771	2.560	0	50	CFAA	
Cc1cccc(-n2nc(CC(C)C)nc2[C@H]2CCC(=O)N2)c1	65404755	JONPYVXAOJGMSQ-CQSZACIVSA-N	298.390	2.725	0	50	CFAA	
Cc1cccc(C(=O)NCCCn2cc(Cl)c(C)n2)c1	2800439	MRIUPNKIRRWGDT-UHFFFAOYSA-N	291.782	2.973	0	50	CFAA	
Cc1c(NC(=O)c2cccnc2)cccc1NC(=O)C1CC1	36567734	CSWOAYYBTUXXBR-UHFFFAOYSA-N	295.342	2.991	0	50	CFAA	
COC(=O)[C@H](C)Sc1nc2ccccc2s1	3098726	OFADSZGZEXEZIB-ZETCQYMHSA-N	253.348	2.950	0	50	CFAA	
CCNc1nccc(-c2ccc(OCC)c(C(=O)O)c2)n1	71735817	YPIXAEDPXORRRN-UHFFFAOYSA-N	287.319	2.672	0	50	CFAA	
O=C(c1ccc2cc[nH]c2c1)N1CCO[C@@H](C(F)(F)F)C1	72143940	ITAWWZLWYDOIPI-GFCCVEGCSA-N	298.264	2.571	0	50	CFAA	
Cc1ccc(F)cc1C(=O)N1CCC(NCC2CC2)CC1	127530845	YCGKHHQRWYTCMV-UHFFFAOYSA-N	290.382	2.738	0	50	CFAA	
CN(C)N1C(=O)[C@@H](c2ccccc2)c2ccccc21	71771430	PSUGEIRABFVCPF-HNNXBMFYSA-N	252.317	2.642	0	50	CFAA	
Cc1nc(-c2ccc3c(c2)O[C@@H](C)C(=O)N3)cs1	71405352	FYXDYLUJVNMXFZ-ZETCQYMHSA-N	260.318	2.838	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)Cc2ccc(O)c(F)c2)cs1	217101712	LKNZRVNTSBYUDJ-MRVPVSSYSA-N	294.351	2.716	0	50	CFAA	
O=C(c1c[nH]nc1-c1ccccc1F)N1CC[C@@H]1C1CC1	334672075	WJYYJKALIJIJRM-CQSZACIVSA-N	285.322	2.840	0	50	CFAA	
CCCc1cc(NCC2(O)CCCCC2)n2nccc2n1	72131902	IRBYGEHTVDRUBR-UHFFFAOYSA-N	288.395	2.789	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1	77011687	WHBWAWHXIPKUMC-WCQYABFASA-N	277.320	2.508	0	50	CFAA	
CC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)O	34099911	TWMRLCPQQCHIBH-LBPRGKRZSA-N	264.321	2.662	0	50	CFAA	
Cc1ccc(CN2CCC(CN)CC2)cc1Cl	235870152	XJKSUTBYHZUHLH-UHFFFAOYSA-N	252.789	2.819	0	50	CFAA	
Oc1n[nH]c([C@@H]2CCCCN2Cc2cc3ccccc3o2)n1	333728795	SVDUQLDFMIIZDN-ZDUSSCGKSA-N	298.346	2.984	0	50	CFAA	
CC[S@](=O)[C@@H]1CCCC[C@H]1NC1Cc2ccccc2C1	241588305	PBUJFFYRTVJLAV-HLIPFELVSA-N	291.460	2.823	0	50	CFAA	
COCC1(C(=O)Nc2cccc(-c3ncc[nH]3)c2)CCC1	284028556	PBHIXZYMTUPVRS-UHFFFAOYSA-N	285.347	2.832	0	50	CFAA	
CCCC(=O)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1	223565946	BTRSAOHVPDDJND-RWKZGTHUSA-N	298.386	2.963	0	50	CFAA	
C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CC(C)(C)C(F)(F)F	263326388	KQMMSPNMHLOQRP-RKDXNWHRSA-N	295.301	2.677	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(SC)cc1)C1CC(O)C1	220236125	FJRSBVDXWVWWBU-YIZWMMSDSA-N	279.405	2.688	0	50	CFAA	
CC(C)[C@H](CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1	220383756	PKWFASJPICYIMC-NSHDSACASA-N	287.718	2.708	0	50	CFAA	
CCN(C(=O)c1ccc2c(c1)CCCO2)C1CCOCC1	426470967	WVBUEUJJCFEXPJ-UHFFFAOYSA-N	289.375	2.653	0	50	CFAA	
CCOC(=O)/C(F)=C1/CCCN(C(=O)OC(C)(C)C)C1	147841672	OIVPCVALMPKGQL-ZHACJKMWSA-N	287.331	2.804	0	50	CFAA	
O=C(NCCF)[C@@]1(c2ccccc2)CC12CCCC2	426503059	QUPJDHZHKVJGHR-INIZCTEOSA-N	261.340	2.974	0	50	CFAA	
CC(C)NC(=O)N1CCc2[nH]c(-c3ccccc3)nc2C1	95498315	GNHLXCMXOJEXLU-UHFFFAOYSA-N	284.363	2.553	0	50	CFAA	
Cc1cc(O)c(C(=O)Nc2cc(C3CC3)ccn2)cn1	291229668	PBTWNGKEBHFLHO-UHFFFAOYSA-N	269.304	2.620	0	50	CFAA	
O=C(CCc1nc([C@@H]2CCOC2)no1)c1ccc(F)cc1	96164627	FZLRAACFPVITIK-LLVKDONJSA-N	290.294	2.528	0	50	CFAA	
Cc1ccc2c(c1)c(-c1ccccc1C(N)=O)nn2C	96137675	WHKCMVGONNYTHT-UHFFFAOYSA-N	265.316	2.648	0	50	CFAA	
CC[C@H](NC(=O)CCCn1cccn1)c1ccc(C)cn1	252488274	IOLZUQADNGZVHV-AWEZNQCLSA-N	286.379	2.634	0	50	CFAA	
CCc1c([C@H](C)NC[C@@]2(O)CCOC2)oc2ccccc12	182074140	YPAHDPQOXBJPJQ-SJCJKPOMSA-N	289.375	2.797	0	50	CFAA	
O=C1Nc2ccccc2[C@]12O[C@H]1CCCCC[C@H]1O2	252514768	DNXMFNCQEVQEIR-NHAGDIPZSA-N	259.305	2.540	0	50	CFAA	
CN(C)C1(CNC(=O)C[C@H]2CC2(F)F)CCCCCC1	534660447	NARCAVPWEZWXBZ-LBPRGKRZSA-N	288.382	2.803	0	50	CFAA	
Cc1c(-c2ccccc2OCC(C)C)cnn1CC(=O)O	534655098	UNWMBDICCUQMGO-UHFFFAOYSA-N	288.347	2.978	0	50	CFAA	
Cc1c(CN(C)CCCOCc2ccccc2)cnn1C	279796908	OUCZXUCYKDLDRS-UHFFFAOYSA-N	287.407	2.767	0	50	CFAA	
CCCCc1ccc(NC(=O)N[C@H]2COC[C@@H]2OC)cc1	289513393	NHRGJAVWOUIGQI-GJZGRUSLSA-N	292.379	2.565	0	50	CFAA	
O=C(Nc1cccc(F)c1F)N1CCC2(CCO2)CC1	299755471	DGHLCRICHCAQFS-UHFFFAOYSA-N	282.290	2.752	0	50	CFAA	
COCC1(C(=O)NC2(Cc3ccc(Cl)cc3)CC2)CC1	299789169	SDNYJJGTNIBOLU-UHFFFAOYSA-N	293.794	2.958	0	50	CFAA	
C[C@@H]1CCC(=O)C[C@H]1n1cc(Br)cn1	725362766	WDXHZAMEZKAWDP-GMSGAONNSA-N	257.131	2.576	0	50	CFAA	
CC[C@@H](NC(=O)CCc1cn[nH]c1)c1ccc(F)cc1	822655539	DWIUMXKYAXRGPW-CQSZACIVSA-N	275.327	2.749	0	50	CFAA	
CCCC[C@@H](c1cccnc1)n1cnc2cccnc2c1=O	584888089	RLPMGOWPIIOIAW-HNNXBMFYSA-N	294.358	2.966	0	50	CFAA	
CC(C)C[C@H]1CN(C(=O)c2cccn2C2CC2)CCO1	584892756	SFTFHRFPCVOLCH-AWEZNQCLSA-N	276.380	2.710	0	50	CFAA	
CCc1ccc(C(=O)N[C@@H](C)c2csc(C)n2)[nH]1	584896751	KZOJUYMQRRLQNI-QMMMGPOBSA-N	263.366	2.833	0	50	CFAA	
COC(=O)c1ccc2c(Br)cn(C)c2c1	42684394	BNUJUFJNYWGDTC-UHFFFAOYSA-N	268.110	2.727	0	50	CFAA	in-vitro
CCc1nc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)cs1	241408988	NDPPNDRMQKYIIU-UHTWSYAYSA-N	294.420	2.923	0	50	CFAA	
Cn1nccc1C(=O)N(Cc1ccccc1Cl)C1CC1	952973690	DLMOOQJYVVLVHG-UHFFFAOYSA-N	289.766	2.878	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@@H]1C[C@H](C)O[C@@H]1C	630161730	NZCZRUNRFZTOLT-DMDPSCGWSA-N	291.347	2.754	0	50	CFAA	
Cc1ccnc(NC2CCN(c3nccs3)CC2)c1	271958890	QOESNHWLIIPJOH-UHFFFAOYSA-N	274.393	2.927	0	50	CFAA	
CO[C@@H]1CC[C@H](NC(=O)NC2CCC(OC(C)C)CC2)C1	190226602	PKWOMXSZLNZWTP-OOJKYFRXSA-N	298.427	2.589	0	50	CFAA	
CCCCCS(=O)(=O)c1nncn1-c1ccccc1C	191046416	RCQJHQKOVJUVDM-UHFFFAOYSA-N	293.392	2.540	0	50	CFAA	
CCc1nccn1[C@H](C)CC(=O)Nc1cc2cc[nH]c2cn1	655179353	MOFRFBFNZPTRAM-LLVKDONJSA-N	297.362	2.912	0	50	CFAA	
Cc1nn(C(C)C)cc1CN1c2ccccc2C[C@H]1CO	585117262	WUZSGLSBHPZSKM-INIZCTEOSA-N	285.391	2.696	0	50	CFAA	
COc1c(F)ccc(F)c1I	40571976	ZTKLQFKRTQSISN-UHFFFAOYSA-N	270.016	2.578	0	50	CFAA	
COc1cccc([C@H](C)N(C)C(=O)c2cccc(N)n2)c1	1506418348	QMWBYNSPCIIHBT-NSHDSACASA-N	285.347	2.506	0	50	CFAA	
CC1CCN(C(=O)c2ccc(Br)o2)CC1	437746	QHOPPEBIHBTPMW-UHFFFAOYSA-N	272.142	2.914	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)c1cccc(-n2cnnn2)c1	410827	MBSVTIIIKZRIJJ-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
O=C(COc1cccc2ccccc12)NC[C@@H]1CCCO1	441110	YWORKQCFDGEZGO-AWEZNQCLSA-N	285.343	2.514	0	50	CFAA	
Oc1cc(C2CCN(c3cc(C4CC4)ncn3)CC2)ccn1	1772811076	ODWFLGDETYABQP-UHFFFAOYSA-N	296.374	2.839	0	50	CFAA	
C[C@]12C[C@H]1CN(Cc1cccc(Cn3cccn3)c1)C2	1772805719	RIQWLRHDEHLQDU-DLBZAZTESA-N	267.376	2.773	0	50	CFAA	
Brc1ncccc1O[C@H]1CCCCO1	12358660	NXVQJPQYTUJVQP-VIFPVBQESA-N	258.115	2.750	0	50	CFAA	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cc(Cl)ccc1O	12504673	CJLBXVJNOYPCJF-NXEZZACHSA-N	279.723	2.725	0	50	CFAA	
Cc1nc(NC(=O)CC(C)(C)C)sc1C(=O)N(C)C	16602709	ZWMVANOFOOKWFK-UHFFFAOYSA-N	283.397	2.528	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1Br)[C@H]1CCCO1	6742269	UTMRLHUPDOZCCL-BXKDBHETSA-N	298.180	2.746	0	50	CFAA	
CCOCC(=O)Nc1nc(-c2ccccc2)cs1	2842279	FYFNKGCJSVPTPC-UHFFFAOYSA-N	262.334	2.785	0	50	CFAA	
COc1cccc2c1OCC(C(=O)OCc1cccnc1)=C2	1388097	AIQDNQUDZNMYIR-UHFFFAOYSA-N	297.310	2.609	0	50	CFAA	
C[C@@H]1CCCN(CCOCCOc2ccc(C=O)cc2)C1	4842023	OVNWFHJOVIZZJG-OAHLLOKOSA-N	291.391	2.626	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ccc4c(c3)CNCC4)cc2)CN1	1857711696	CMULPOSGJRHIRO-GOSISDBHSA-N	292.382	2.603	0	50	CFAA	
COc1ccc(N(C(=O)[C@@H]2CCOC2)[C@H](C)C2CC2)cc1	124581315	KPMABDCQNNRPLD-TZMCWYRMSA-N	289.375	2.863	0	50	CFAA	
CN1CCc2cc(-c3csc(C(=O)O)c3)cnc21	1875251334	ZBBLHRKGYWJZKH-UHFFFAOYSA-N	260.318	2.501	0	50	CFAA	
CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O	859366	RHXSPRBJLXYTDA-ZDUSSCGKSA-N	277.364	2.823	0	50	CFAA	in-vitro
Cc1cscc1C(=O)N(C)C[C@@H]1CCc2nccn2C1	328621227	HOWKABPVZQWODJ-LBPRGKRZSA-N	289.404	2.588	0	50	CFAA	
N=C(O)[C@@H]1CCN(C(=O)c2ccc3c(c2)CCC=C3)C1	329086946	UZMFGAGVEBIAMF-CQSZACIVSA-N	270.332	2.643	0	50	CFAA	
OCCOc1cccc(CN2C[C@H]3CCC[C@@H](C3)C2)c1	247744085	PVXMZNYXDJXZHB-GJZGRUSLSA-N	275.392	2.680	0	50	CFAA	
C[C@@H](CC(=O)N1CCCC[C@H]1C(=O)O)c1ccc(F)cc1	136520936	TWFZKFSQYMBOCX-FZMZJTMJSA-N	293.338	2.785	0	50	CFAA	
CCO[C@H](C(=O)Nc1ccc2[nH]nnc2c1)c1ccccc1	153458083	ZBIZKFFFSDGFIK-HNNXBMFYSA-N	296.330	2.674	0	50	CFAA	
O=C(Nc1ccc(O)cc1F)c1ccc(F)cc1O	124572622	BQEUKHUUEDKCOR-UHFFFAOYSA-N	265.215	2.628	0	50	CFAA	
Cc1ncc2c(n1)[C@@]1(CCCN(c3ccncc3F)C1)CC2	1704339481	IKIVNAFFVWZDKX-KRWDZBQOSA-N	298.365	2.804	0	50	CFAA	
Cc1nnccc1NC(=O)NCC[C@@H]1CCC(F)(F)C1	930816917	QRUFQJYXUZUVNG-JTQLQIEISA-N	284.310	2.732	0	50	CFAA	
C[C@@H](C(=O)Nc1cnn(C)c1C(F)F)c1cccc(O)c1	935113551	LTJMPTSSSCUFNF-MRVPVSSYSA-N	295.289	2.806	0	50	CFAA	
FC(F)(F)c1cnccc1N1CC[C@@H](c2cnccn2)C1	952995511	OCGYZGJYNJVMGN-SNVBAGLBSA-N	294.280	2.884	0	50	CFAA	
O=C(O)c1cccc(N[C@H]2CCC[C@@H]2Cc2ccccn2)n1	1776007385	USONEOUGGNIFBM-OCCSQVGLSA-N	297.358	2.998	0	50	CFAA	
Cc1cccc(C2=N[C@@H](Cc3ccccc3)CO2)n1	213180726	DERMNSMASFMDOJ-AWEZNQCLSA-N	252.317	2.778	0	50	CFAA	
COC(=O)C1=C(C)N(C)C(=O)C[C@H]1c1ccccc1Cl	4785112	QIYYOWSZQGVFMV-NSHDSACASA-N	293.750	2.733	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1	184056	ZBAWXYZNUKKOKU-UHFFFAOYSA-N	290.388	2.862	0	50	CFAA	
CC(C)CN(C)[C@H]1CCCN(c2cccc(F)c2)C1=O	340684425	KUSNAARFNKRBEP-HNNXBMFYSA-N	278.371	2.909	0	50	CFAA	
CCS(=O)(=O)Nc1ccc(Br)c(Cl)c1	6727765	OSUQEDHNUYSGPA-UHFFFAOYSA-N	298.589	2.864	0	50	CFAA	
Cc1nccn1C[C@H](C)NCCN1CCCc2ccccc21	65409395	HBAIUYVHMMFIIL-HNNXBMFYSA-N	298.434	2.622	0	50	CFAA	
Cc1cccc([C@@H](c2nc(C3CC3)n[nH]2)N(C)C)c1	65396268	IDVRHTWRZLVRIE-ZDUSSCGKSA-N	256.353	2.642	0	50	CFAA	
Cc1ccc(-c2cc(CN3CCc4n[nH]cc4C3)[nH]n2)s1	20911663	HXXLDVLUNGFWJD-UHFFFAOYSA-N	299.403	2.728	0	50	CFAA	
CSCCc1c(-c2ccccc2)ncn1CCCO	65375708	CRFXQUJGSFAJCT-UHFFFAOYSA-N	276.405	2.838	0	50	CFAA	
COCCNc1ccc(-c2ccc(Cl)cc2)nn1	20736289	LTZWIWCMUOGMHJ-UHFFFAOYSA-N	263.728	2.855	0	50	CFAA	
CCOC(=O)c1csc(NC(=O)OC(C)(C)C)n1	34927169	CSKBQHOSNPFIQC-UHFFFAOYSA-N	272.326	2.667	0	50	CFAA	
CCOC(=O)c1c(C)cc(C)c(C(=O)OCC)c1OC	71772139	RAOGFBNODGXCPV-UHFFFAOYSA-N	280.320	2.665	0	50	CFAA	
Cc1csc(CNC[C@H]2CCO[C@@H]2C(C)C)n1	328619147	FOMGXAHOTRLGNL-DGCLKSJQSA-N	254.399	2.602	0	50	CFAA	
O=C(c1ccccc1Cl)N1CCOCC12CCC2	152065038	XGTGNOZTSVWSHQ-UHFFFAOYSA-N	265.740	2.735	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)c1cncc(F)c1	154132684	HDFZDQBSIIJWTO-UHFFFAOYSA-N	261.256	2.647	0	50	CFAA	
COc1cc(C)cnc1C(=O)N1CC(C)(C)[C@H]1C1CC1	336102378	CVSNCELOJNPQFC-CQSZACIVSA-N	274.364	2.659	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C	75300688	OHMCRYLLELYLPY-UHFFFAOYSA-N	286.353	2.975	0	50	CFAA	
CCOC(=O)C[C@@H]1CCCCN1C(=O)c1cc(C)oc1C	77522849	IBZKOTXEZSILGM-ZDUSSCGKSA-N	293.363	2.844	0	50	CFAA	
CC1(C)C[C@H]1C(=O)N1CCN(c2ccccc2F)CC1	130281463	UJWKDHBPQFWKNE-LBPRGKRZSA-N	276.355	2.520	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)N[C@H]2CCc3nccn3C2)C1(C)C	241775918	RQDNIEXMICYYJP-GZBFAFLISA-N	287.407	2.553	0	50	CFAA	
N[C@@H]1CCCN(Cc2[nH]c3ccccc3c2Cl)C1	426712018	JFBAWBIUYAAAKI-SNVBAGLBSA-N	263.772	2.744	0	50	CFAA	
CCN(C[C@@H](O)c1cccc(O)c1)C(=O)NCCC(C)C	426491414	JZEDBONFGOLGIW-OAHLLOKOSA-N	294.395	2.503	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2ccc(CC(=O)O)cc2)C1	97802114	MLJXBLIBVUPTJH-MRXNPFEDSA-N	291.391	2.705	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2cc(C)n[nH]c2=O)cc1	96164884	FILFAQACFATLIS-LLVKDONJSA-N	258.321	2.843	0	50	CFAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncncc2CC(=O)O)C1	95376462	CEXVTLTXVRKRNC-MLGOLLRUSA-N	289.379	2.509	0	50	CFAA	
CCC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)C1	291088155	PQAZHYOSDKOFKT-UHFFFAOYSA-N	289.335	2.521	0	50	CFAA	
Brc1ccc(OCc2ccncc2)nc1	255189230	OOBZEJWPEAFDGE-UHFFFAOYSA-N	265.110	2.818	0	50	CFAA	
c1ccc(OCCCCN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)cc1	534636963	PADUVQISQAYGEG-USTZCAOPSA-N	286.419	2.528	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](CC(C)C)c2ncnn2C)cs1	534667306	PDTBVPHYBDVEPA-LBPRGKRZSA-N	292.408	2.702	0	50	CFAA	
CCSC[C@@H](C)NC1CCN(C(=O)C2CCCC2)CC1	534580391	DZBOVDWORKBREH-CYBMUJFWSA-N	298.496	2.899	0	50	CFAA	
Nc1c(Br)ccc(Br)c1F	263623004	CUILDDBNESQPKG-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	
CO[C@H]1COC[C@@H]1Nc1cc(C)nc2ccc(F)cc12	290743249	RSBPFWXRDCCZRS-GJZGRUSLSA-N	276.311	2.508	0	50	CFAA	
Cc1nc(O)c(Cl)c(NCCCOC2CCCC2)n1	825269923	YUGKABHHUBIFHU-UHFFFAOYSA-N	285.775	2.905	0	50	CFAA	
CNC(=O)CCC(C)(C)NC(=O)c1cccc(C(C)C)c1	670473477	OPQWOJWAHVYOJN-UHFFFAOYSA-N	290.407	2.845	0	50	CFAA	
CCn1ncc(NC(=O)c2ccc(C)c(OC)c2)c1C	874820283	HQQSSQBDUSSZII-UHFFFAOYSA-N	273.336	2.781	0	50	CFAA	
CCn1ccc(CN[C@H](C)c2ccccc2-n2cccn2)n1	952971914	LTWULSYSUWCRHC-CQSZACIVSA-N	295.390	2.940	0	50	CFAA	
Cc1ocnc1C(=O)N(C)C[C@H]1CCN(c2ccccc2)C1	952964043	KSYIECYTOIACPA-CQSZACIVSA-N	299.374	2.582	0	50	CFAA	
C/C(=C\c1ccc(C)cc1)C(=O)NC[C@@H]1CN2CCC1CC2	1472232699	OBGLORDPAZEUBZ-HAZIXKIPSA-N	298.430	2.856	0	50	CFAA	
CCCc1nnc(NC(=O)N2CC[C@@H]3CCC[C@H]32)s1	170085923	FJXVJPHHFUNSOH-VHSXEESVSA-N	280.397	2.897	0	50	CFAA	
CCOC(=O)Nc1ccc(NC(=O)[C@H](CC)[C@@H](C)O)cc1	170610236	QHCVURKACRZPBX-ZWNOBZJWSA-N	294.351	2.601	0	50	CFAA	
CCc1ccc(F)cc1C(=O)N1CCCC[C@@H]1CCN	638233739	JTXAXXJEDLPYTK-CQSZACIVSA-N	278.371	2.732	0	50	CFAA	
C1CC[C@@H]2[C@@H](C1)OCCN2CC1CCC2(CC1)OCCO2	190191310	KUKWPYSPMSHOFF-HZPDHXFCSA-N	295.423	2.563	0	50	CFAA	
CC(=O)c1ccc(N(C)C)cc1OCc1cccnc1	193683474	XNAYDBQEMYYKLR-UHFFFAOYSA-N	270.332	2.929	0	50	CFAA	
Cc1ccc([C@H]2CCCN2C(=O)NCc2nocc2C)o1	1616039217	YODYUFDMIIRMSX-CYBMUJFWSA-N	289.335	2.931	0	50	CFAA	
O=C(CN1CCc2ccccc2C1)Nc1ccccc1	420165	JIIVSBJJBQFWMY-UHFFFAOYSA-N	266.344	2.683	0	50	CFAA	biogenic
O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	390894	UKVLTPAGJIYSGN-NSHDSACASA-N	257.120	2.924	0	50	CFAA	in-vitro
c1ccc2sc(CN3CC[C@@H]4NCCC[C@@H]4C3)nc2c1	228456525	GSQVPLVKEYQZRR-OLZOCXBDSA-N	287.432	2.870	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)c1ccc3ncsc3c1)C2	1772815750	VDVVQLGXTKDIGA-IINYFYTJSA-N	258.346	2.778	0	50	CFAA	
COc1ccccc1-c1nc(-c2cccc(N)c2)no1	11920582	BRCYMVXLWSLZSV-UHFFFAOYSA-N	267.288	2.994	0	50	CFAA	
CCCN1CCN(C(=O)Cc2c(F)cccc2Cl)CC1	13326648	MKEVXOYKEFQZQX-UHFFFAOYSA-N	298.789	2.576	0	50	CFAA	
CCNC(=O)CCCc1nc(-c2cccc(C)c2)no1	13483850	YFNCPLJNROXPTA-UHFFFAOYSA-N	273.336	2.504	0	50	CFAA	
CC(C)OC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1	204472895	AZVPADMEIMLODT-HUUCEWRRSA-N	261.365	2.864	0	50	CFAA	in-vitro
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1sccc1C	1857674972	FXELIVAWGZRUEA-ZOWXZIJZSA-N	279.405	2.822	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1cccc3c1CCC3=O)C2	1857679702	QZKVWIQNNHIVGD-UHFFFAOYSA-N	292.338	2.675	0	50	CFAA	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccccc1	453801	SXDXYAUMBOSIFA-WBMJQRKESA-N	283.327	2.531	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)cc1	7636289	YFADKVPPSMOCDV-INIZCTEOSA-N	277.408	2.999	0	50	CFAA	
O=C(CCc1ccccc1Cl)N[C@H]1CC12CCOCC2	456217782	NPAMVKCKSDOZSX-AWEZNQCLSA-N	293.794	2.958	0	50	CFAA	
CC(=O)N1CCc2sccc2[C@H]1c1ccccc1N	1857783206	YNJIJLGHDWUJDT-OAHLLOKOSA-N	272.373	2.824	0	50	CFAA	
COC(=O)c1nn(C[C@H]2CC[C@@H](F)C2)c(C)c1Cl	1875280995	KLRHRBKKOXZMMN-DTWKUNHWSA-N	274.723	2.770	0	50	CFAA	
CCn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccoc1	1875280204	ZRGHIVYIRKSPBC-UHFFFAOYSA-N	297.380	2.594	0	50	CFAA	
CC(C)C[N@]1C[C@H]1COc1cccc2c1OCCC2	1875379434	QFMNRFVSFQSJRV-WMLDXEAASA-N	261.365	2.731	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1nc2c(s1)CCCCC2	1875368181	XNRPKZAPDBYROB-VIFPVBQESA-N	250.367	2.775	0	50	CFAA	
CCn1ncc(-c2cnc3nsnc3c2)c1C(F)(F)F	1875324188	LIUZULNPXNTUMY-UHFFFAOYSA-N	299.281	2.989	0	50	CFAA	
CO[C@H](CNc1nc2ccccc2nc1C)C(F)(F)F	733302557	AZAXROUEBWIMAX-LLVKDONJSA-N	285.269	2.927	0	50	CFAA	
COc1nc2ccccc2cc1-c1ncc2c(ncn2C)n1	2100483141	UULXHXBEONOFRD-UHFFFAOYSA-N	291.314	2.587	0	50	CFAA	
Cc1nc2ccnn2c(-c2cccc(C(=O)N(C)C)c2)c1C	2100548295	XNXNDPTWFGGZTM-UHFFFAOYSA-N	294.358	2.715	0	50	CFAA	
Cc1ccsc1[C@H]1C[C@H]1C(=O)NCC(=O)C(C)C	135108116	DYUBQAFBVLJQKH-WDEREUQCSA-N	265.378	2.501	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1	60675	YHDREMPHWUNFGF-UHFFFAOYSA-N	294.354	2.844	0	50	CFAA	
O=C(COc1ccccc1)Nc1cccc2nsnc12	104083	UPPRCSGVMYMIIQ-UHFFFAOYSA-N	285.328	2.709	0	50	CFAA	
OC1CCC(NC2CCN(Cc3ccccc3)CC2)CC1	221168	BPTCDAQZXJCZAV-UHFFFAOYSA-N	288.435	2.544	0	50	CFAA	
N[C@H](CC(=O)O)c1cccc(OCc2ccccc2)c1	266065	WEVLKELFUCFYHL-OAHLLOKOSA-N	271.316	2.740	0	50	CFAA	
O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	342904	FUCMAJQSOTWQLL-LBPRGKRZSA-N	298.317	2.817	0	50	CFAA	
COc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	342926	OJWGTYNLVIETLZ-CHWSQXEVSA-N	277.320	2.525	0	50	CFAA	
COc1ccc(CNC(=O)c2ccccc2)cc1OC	977114	ODSOSJXLGRPHPR-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
Cc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)O)c(C)nc21	4501898	PAEXVKXIWPEPCV-UHFFFAOYSA-N	298.346	2.528	0	50	CFAA	
CC(C)[C@H](C(=O)N[C@H]1CC[C@@H](C(=O)O)C1)c1ccccc1	222175152	ZDWNSPRXYCIKER-ILXRZTDVSA-N	289.375	2.796	0	50	CFAA	
CSC[C@H](C)C(=O)N1CCC(OC2CCC2)CC1	416262918	ZVVPWNNTJAAMGX-NSHDSACASA-N	271.426	2.546	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CCS1	134337166	GHKPRYBRFZDPHM-SNVBAGLBSA-N	260.362	2.745	0	50	CFAA	
C=Cc1cccc(CN2CCC[C@@H](CNC(C)=O)C2)c1	67868965	VOOYRAQSZUKDAP-KRWDZBQOSA-N	272.392	2.678	0	50	CFAA	
CCC[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1	21301566	SYHGEUNFJIGTRX-CYBMUJFWSA-N	275.348	2.863	0	50	CFAA	in-vitro
COc1cc(N)cc(Br)c1Br	67796591	YNYYTWXCHFXNEX-UHFFFAOYSA-N	280.947	2.802	0	50	CFAA	
C[C@]1(F)CC(F)(F)[C@@](C)(c2ccccc2F)NC1=O	306145243	VVZLJDYZZRQXQL-NWDGAFQWSA-N	275.245	2.924	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)N1[C@@H](C)CCC[C@@H]1C	2780255	CQAIVQXMEJKTRN-UWVGGRQHSA-N	269.776	2.960	0	50	CFAA	
O=C(c1cn2c3c(cccc3c1=O)CC2)N1CCCCCC1	35257808	ZWLKBSCBBXNLOU-UHFFFAOYSA-N	296.370	2.574	0	50	CFAA	
CCc1cccnc1C(=O)N1c2ccccc2NC(=O)[C@H]1C	367269396	GQHRYBWWQNMJEK-LLVKDONJSA-N	295.342	2.631	0	50	CFAA	
CO[C@@H]1C[C@@H]2C[C@@H](Nc3ccc4nn[nH]c4c3)C[C@@H]2C1	333595302	PREBEXVFCLFXHK-SCEYYABHSA-N	272.352	2.573	0	50	CFAA	
CCc1nnc2ccc(NCCCc3ccccc3)nn12	32105729	PKKMKEJEJIBLIM-UHFFFAOYSA-N	281.363	2.731	0	50	CFAA	
Cc1cccnc1NCCn1ccnc1-c1ccncc1	72476715	MUEZIHAKIKPRRN-UHFFFAOYSA-N	279.347	2.761	0	50	CFAA	
CC(C)(C)OC(=O)N[C@](C)(C(=O)O)C1CCCC1	238128725	RFPBGVMVYMXZFM-ZDUSSCGKSA-N	257.330	2.545	0	50	CFAA	
COC[C@@H]1CCN(C(=O)CCSCc2ccccc2)C1	223154082	FJRIZHBXLCQKRP-OAHLLOKOSA-N	293.432	2.805	0	50	CFAA	
COc1cc(OC)c(NC(=O)C(F)(F)F)cc1Cl	43191282	YDEIYIXMQFOATL-UHFFFAOYSA-N	283.633	2.858	0	50	CFAA	
O=[N+]1C(c2cccs2)=CN(O)[C@H]2CCCC[C@@H]21	334157195	ACNYLHNFRVIKIT-UWVGGRQHSA-N	251.331	2.841	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)c2cc3cc(F)ccc3o2)C1	237656363	SDVNZAYSAXZBLC-HNNXBMFYSA-N	291.278	2.509	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccccc1Cl	239174057	PEZUNMPHVSMCGS-AJABAVSMSA-N	299.757	2.898	0	50	CFAA	
CCOC(=O)c1nc2ccc(C)cn2c1Br	95628796	NZDTZIAGCBCORG-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	
COCCN(Cc1ccc(C)s1)C(=O)c1ncoc1C	97797528	ATIMOYOTPZTPPO-UHFFFAOYSA-N	294.376	2.642	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C	145082961	UVRWEVCGAOPWFC-NZBPQXDJSA-N	285.343	2.765	0	50	CFAA	
COc1ncc(-c2cccc([C@H](C)N(C)C)c2)c(OC)n1	96140251	HHHYDBYZMHMAIC-NSHDSACASA-N	287.363	2.783	0	50	CFAA	
C[C@H](CS(C)(=O)=O)Nc1cccc(OC2CCCC2)c1	183079637	HZRPBFHDJLPLLA-GFCCVEGCSA-N	297.420	2.853	0	50	CFAA	
CCN(CC)CC1(NC(=O)c2ccc(C)cc2OC)CC1	534653774	IVJCXQLZRKOGIX-UHFFFAOYSA-N	290.407	2.608	0	50	CFAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2c[nH]nc2C(=O)O)C1	534667751	BKJJGIRHPWVGIU-IAQYHMDHSA-N	277.368	2.509	0	50	CFAA	
CC[C@H](c1nc(-c2ccccc2)nn1CC)N(C)C	822663317	NUNPCHQMCLGTJY-CYBMUJFWSA-N	258.369	2.978	0	50	CFAA	
CCn1c(C(=O)O)c(C=O)c2cc(Br)ccc21	584880309	OFCYVRBLJQASFD-UHFFFAOYSA-N	296.120	2.934	0	50	CFAA	
Cc1nc(N)c2c(C)c(C(=O)N3CCC[C@H]3C)sc2n1	1412594444	NAKAMKFZNZJRBC-SSDOTTSWSA-N	290.392	2.515	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12	1363945769	NTZWYKVNKIRRHH-VDTYLAMSSA-N	284.241	2.571	0	50	CFAA	
Cc1cc2cc(NC(=O)[C@H]3CCCCN3)ccc2o1	952974056	AEWWHBREDPGJMM-CYBMUJFWSA-N	258.321	2.822	0	50	CFAA	
O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCc2cn[nH]c21	268944136	HDHOKZVRFMMWIY-CYBMUJFWSA-N	289.766	2.799	0	50	CFAA	
C[C@@H]1CCCc2ccccc2[C@H]1NC(=O)c1cn[nH]c1	185025452	JLRCCMQERGZSDL-ABAIWWIYSA-N	269.348	2.853	0	50	CFAA	
Cc1cc(C(=O)NCCOC2CCCCC2)co1	275662758	LSTKURJCXOHXCR-UHFFFAOYSA-N	251.326	2.667	0	50	CFAA	
Cc1ccc(Cl)c(OC[C@H](O)Cn2nc(C)cc2C)c1	170089525	XEXQYUVSXYADEJ-CYBMUJFWSA-N	294.782	2.902	0	50	CFAA	
COc1cc(NC(=O)Nc2cn[nH]c2)ccc1Cl	194369462	RGBFWHPAUKEBHG-UHFFFAOYSA-N	266.688	2.716	0	50	CFAA	
C[C@H](NC(=O)NC[C@@H]1C[C@H]1c1ccccc1)c1ccn(C)n1	571880855	SDMQYTQRUVBMNU-QEJZJMRPSA-N	298.390	2.584	0	50	CFAA	
COc1cccc(OCCN2CC[C@H](c3ccccn3)C2)c1	799190622	RYTVQHNGAVOOGD-HNNXBMFYSA-N	298.386	2.959	0	50	CFAA	
c1cc(C[C@H]2COC[C@@H]2NC2CCCCCC2)ccn1	1615734492	GEONMNIDGXEVMB-RDJZCZTQSA-N	274.408	2.952	0	50	CFAA	
CC1(C)CN(c2ccnc(C(N)=O)c2)CCc2ccccc21	1616043744	HRADDJGYQNRBPZ-UHFFFAOYSA-N	295.386	2.521	0	50	CFAA	
NC(=O)c1cccnc1-c1cnc2cc(F)ccc2c1	1857733938	GPDZRXYRSWZWEB-UHFFFAOYSA-N	267.263	2.535	0	50	CFAA	
COc1ccc(CNCc2ccccc2OC)cc1	172203	ILIQUOYLOUMAEN-UHFFFAOYSA-N	257.333	2.994	0	50	CFAA	in-vitro
CCOC(=O)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529178816	PSQPHOJHSCDWKL-LSDHHAIUSA-N	275.348	2.995	0	50	CFAA	
Cc1cc(NC(=O)CSCc2ccccc2)no1	466093	VUZNKRFSMDYGKA-UHFFFAOYSA-N	262.334	2.855	0	50	CFAA	
Cc1cc2cccc(C(=O)N3CCC[C@H]3C3(O)CC3)c2o1	1772813216	VOGIZJMOZJYRML-AWEZNQCLSA-N	285.343	2.871	0	50	CFAA	
COc1ccc2[nH]c(SCCN3CCCC3)nc2c1	5687040	IXUIWLWVLVGRSF-UHFFFAOYSA-N	277.393	2.759	0	50	CFAA	
COc1ccc(OCCCC(=O)Nc2nccs2)cc1	1778239	ZXVMAAMUWBHUQE-UHFFFAOYSA-N	292.360	2.949	0	50	CFAA	
O=C1OC(c2ccccc2)=N/C1=C1\OC(=O)c2ccccc21	1786707	ZBQFPLKGISECLP-YPKPFQOOSA-N	291.262	2.529	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CN2CCC[C@H](C)C2)c1	3564643	OADYZQLRFVTJNE-ZDUSSCGKSA-N	260.381	2.974	0	50	CFAA	
COc1ccc(CNC(=O)c2cccc(C)c2)cc1OC	6285276	IZEFXQHDKVDCGY-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CC(C)c1ccc2ncnc(N3CCO[C@@H](C)C3)c2c1	647851484	ADLAAORTHGGMRH-LBPRGKRZSA-N	271.364	2.978	0	50	CFAA	
C[C@H]1CC(=O)C[C@@H](C2CC2)N1C(=O)c1ccc(Cl)o1	585125518	WBFAUASQSWMTFS-KWQFWETISA-N	281.739	2.905	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NCc1ccccc1	362653	SLJIEBMCCUQLNG-ZDUSSCGKSA-N	255.317	2.770	0	50	CFAA	
COC(=O)c1ccnc(Nc2cccc(N(C)C)c2)c1	234676232	BLJVMBMQEURLNU-UHFFFAOYSA-N	271.320	2.678	0	50	CFAA	
CCCN1CCC[C@@H](c2nc(-c3ccncc3)no2)C1	952880402	AVPUFDCKDSXFDT-CYBMUJFWSA-N	272.352	2.721	0	50	CFAA	
c1nc(-c2ccc(CN[C@@H]3CCOC4(CCC4)C3)cc2)n[nH]1	1875279630	ZSPVREHONROMGH-OAHLLOKOSA-N	298.390	2.663	0	50	CFAA	
O=C(N[C@H]1[C@@H]2[C@H]1CCCC2(F)F)c1cc(C(F)F)[nH]n1	1875308421	FYJXCWWSNQEKOI-HFHMMWAZSA-N	291.248	2.511	0	50	CFAA	
Cc1ccc(Nc2ncc(-c3ccc(=O)n(C)c3)cn2)cc1	1875327104	ZPQCFXLTKXYPNB-UHFFFAOYSA-N	292.342	2.894	0	50	CFAA	
CN(C(=O)N1CCCCc2cccnc21)C1CCC1	1875317459	XWUDMQUTPQHUIC-UHFFFAOYSA-N	259.353	2.829	0	50	CFAA	
C=CC(=O)N(CC(C)C)C[C@@H](O)c1ccc(F)cc1	1875365307	PNPAWYXKFBABSU-CQSZACIVSA-N	265.328	2.530	0	50	CFAA	
Cc1cnc(C)c(-n2cc(-c3cccnc3C)cn2)n1	1875317123	NWKVUJMPSRVYGH-UHFFFAOYSA-N	265.320	2.650	0	50	CFAA	
Cc1cccnc1[C@@H]1NC(=O)c2cc(F)c(F)cc2N1	877860827	UDVXRXRHVSSSHD-ZDUSSCGKSA-N	275.258	2.522	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN1c1nc(N)nc(C2CC2)n1	891910004	WBEPFZFXZJATNU-CQSZACIVSA-N	295.390	2.981	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2ccc(Cl)c(C)c2)C1	135212495	GQJTYFBGAGTJOK-GFCCVEGCSA-N	280.799	2.720	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2C[C@H](C(=O)O)CC[C@@H]2C)c1	263525972	UBMXCTIHJRIFRG-QWHCGFSZSA-N	275.348	2.629	0	50	CFAA	
C[n+]1c(-c2ccc(C=O)cc2)cn2cc(Cl)ccc21	337669	NCLWZSXGEYJSSI-UHFFFAOYSA-N	271.727	2.897	0	50	CFAA	
FC(F)(F)C1(NCc2cc3cnccc3[nH]2)CC1	2325802434	HDDUQVTWLYLQAD-UHFFFAOYSA-N	255.243	2.747	0	50	CFAA	
Cc1ccc([C@H](O)CN[C@@H](C)CCc2cccnc2)o1	866271959	RGDXTQVHTNTMES-SWLSCSKDSA-N	274.364	2.627	0	50	CFAA	
CCOC(=O)c1c(CC(C)C)csc1NC=O	227391	QBOGNXYNFGASOG-UHFFFAOYSA-N	255.339	2.692	0	50	CFAA	
CSc1ccc(CC(=S)N2CCOCC2)cc1	272538	QTBUBEBGUVJXIN-UHFFFAOYSA-N	267.419	2.611	0	50	CFAA	
O=C1CCN(C(=O)c2ccccc2)[C@H]2CCCC[C@H]12	283261	HARZRCTWABIBKX-KBPBESRZSA-N	257.333	2.660	0	50	CFAA	
CC(=O)N1CC[n+]2cc(-c3c(C)cc(C)cc3C)sc21	392219	UHZDASVCZFOIGQ-UHFFFAOYSA-N	287.408	2.994	0	50	CFAA	
CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C(=O)O	393118	TUBOTLTXTFEKRA-UHFFFAOYSA-N	287.315	2.941	0	50	CFAA	
C[C@@](NC1CCCCC1)(C(N)=O)C1CCCCC1	393456	VYFRNIYBZRNUJK-HNNXBMFYSA-N	252.402	2.733	0	50	CFAA	
CCc1c(C)c2ccc(OCC(=O)OC)c(C)c2oc1=O	463814	TZOATAJMKZHZGB-UHFFFAOYSA-N	290.315	2.524	0	50	CFAA	
CCN(C)Cc1nnc2n1CC[C@@H](c1ccccc1)CC2	2356149884	XZJCEFHAXMCYBF-HNNXBMFYSA-N	284.407	2.850	0	50	CFAA	
COCCNCCOc1cc(C(C)C)ccc1C	3003799	DIKZOGIUOVSUHG-UHFFFAOYSA-N	251.370	2.733	0	50	CFAA	
CO[C@H](C(=O)NCCOc1ccccc1C)c1ccccc1	2999510	WZHMDWMGTKLYIJ-KRWDZBQOSA-N	299.370	2.878	0	50	CFAA	
COc1ccccc1C(=O)O[C@@H]1C[C@@H](C)N(C)C[C@H]1C	3901936	KTZCSPSWFXRDPE-LALPHHSUSA-N	277.364	2.581	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCC(C2CCNCC2)CC1	4312775	RTFWXIGEPYHVNZ-UHFFFAOYSA-N	290.382	2.678	0	50	CFAA	
CO[C@]1(c2ccc(Cl)cc2)NC(=O)c2ccccc21	4775591	UDOFLZXMYNIXSO-HNNXBMFYSA-N	273.719	2.931	0	50	CFAA	
CCOc1ccccc1NC(=O)N[C@H](C)[C@H]1CCCO1	6726645	RWYZWSZDVWYVMW-DGCLKSJQSA-N	278.352	2.774	0	50	CFAA	
COc1cccc([C@@H](C)C(=O)Nc2ccnc(OC)c2)c1	344656452	DNLUHWDTZGGKEV-LLVKDONJSA-N	286.331	2.841	0	50	CFAA	
COc1cccc2c1OC[C@H](NCc1ccccc1)C2	20998477	RADPZLVPRYSAOO-OAHLLOKOSA-N	269.344	2.789	0	50	CFAA	
CC(C)c1nccc(CN2CCC[C@@H](c3ccn[nH]3)C2)n1	67909391	RIZJFGSJDGLBBF-CYBMUJFWSA-N	285.395	2.703	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccon3)n[nH]2)cc1	347650659	QUQABJPTRKWDLU-LLVKDONJSA-N	296.330	2.864	0	50	CFAA	
CNC(=O)C[C@H](C)N(C)Cc1ccc(-c2ccccn2)cc1	65469268	DEJKEIDIVKKSSE-AWEZNQCLSA-N	297.402	2.705	0	50	CFAA	
CCc1ncc(NC(=O)N(C)C(C2CC2)C2CC2)cn1	119271374	VBCKWGDOZOARGT-UHFFFAOYSA-N	274.368	2.691	0	50	CFAA	
OCCCN1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1	66851164	INCDKJJHZIJJNB-ZDUSSCGKSA-N	290.190	2.749	0	50	CFAA	
CCN1CCCC[C@@H]1CNc1nnc(C(C)C)s1	301748206	ZXWNBIQJKYLIAG-LLVKDONJSA-N	268.430	2.948	0	50	CFAA	
Cc1cc(Br)nc(Br)c1	34445745	OHBIPNNTWKNAGC-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
COCC(=O)N1CCC[C@@H](CCc2ccccc2F)C1	65382786	AKZMDEXNYXZEIO-ZDUSSCGKSA-N	279.355	2.643	0	50	CFAA	
CC(C)c1nnc2ccc(N3CCCCCC3)nn12	32096622	OHFKZJOQRZMUFH-UHFFFAOYSA-N	259.357	2.628	0	50	CFAA	
Cc1cnc2[nH]cc(CNC(=O)OC(C)(C)C)c2c1	39961366	LOQBDOARKSNITE-UHFFFAOYSA-N	261.325	2.896	0	50	CFAA	in-vitro
Cc1ccc(CCC(=O)N(C)[C@@H]2CCCC[C@@H]2O)cc1C	219728943	HYWQDIZQNRIOHV-SJORKVTESA-N	289.419	2.998	0	50	CFAA	
NC(=S)N1N=C(c2cccs2)C[C@H]1c1cccnc1	35323112	LKONMIIBUIMVFO-NSHDSACASA-N	288.401	2.538	0	50	CFAA	
Cc1cc(NCC2(O)CCCCC2)n2nc(C)c(C)c2n1	72469475	KCGBJJZKTNUTRO-UHFFFAOYSA-N	288.395	2.762	0	50	CFAA	
O=C(NCc1ccncc1)c1cc(F)c(F)cc1Cl	37867327	KQKBLFAIXFUYPZ-UHFFFAOYSA-N	282.677	2.943	0	50	CFAA	
C[C@H](Cn1cccn1)n1cnc2cccc(Cl)c2c1=O	32603552	CUFFUONAMZUPIC-SNVBAGLBSA-N	288.738	2.508	0	50	CFAA	
c1cc2c(nc1-c1noc(C3CCOCC3)n1)CCCC2	328593804	LFHYNHGQOZRJND-UHFFFAOYSA-N	285.347	2.904	0	50	CFAA	
CCCS(=O)(=O)N1CCC[C@H]1c1ccc(F)cc1	36621221	NYWUYVSNXOGQLY-ZDUSSCGKSA-N	271.357	2.702	0	50	CFAA	
CCC1(C(=O)NCc2ccc(C(=O)O)c(OC)c2)CCC1	236869835	IXPCWCJTGCFBEB-UHFFFAOYSA-N	291.347	2.590	0	50	CFAA	
O=C(O)[C@H]1C[C@H]1C(=O)Nc1ccc2c3c(cccc13)CC2	262639051	PSOGMBGZIRMZEJ-OLZOCXBDSA-N	281.311	2.598	0	50	CFAA	
Cc1ccc(N[C@@H]2CCCN(CCc3ccccc3)C2)nn1	72429908	QFOVRFJAXWGLED-QGZVFWFLSA-N	296.418	2.904	0	50	CFAA	
Cc1ccc(F)cc1C(=O)N1CCC[C@H](n2cccn2)C1	335646254	BECWVGBZSPPFMQ-AWEZNQCLSA-N	287.338	2.808	0	50	CFAA	
CCCc1cc(NCCC[C@@H]2CCOC2)n2nccc2n1	72135490	DYXUBHAMQXTJLA-CYBMUJFWSA-N	288.395	2.910	0	50	CFAA	
CCC(=O)N1CCC(C(=O)Nc2ccccc2CC)CC1	40456106	JVTSEBCRYYCZBM-UHFFFAOYSA-N	288.391	2.836	0	50	CFAA	
CCCn1nccc1NC(=O)[C@@H](C)Sc1ccccn1	84973057	OKIYXQLBBMOXEA-LLVKDONJSA-N	290.392	2.807	0	50	CFAA	
CC(C)C[C@](N)(C(=O)O)c1ccc(Br)cc1	84685778	XSEHJTKHRJFECV-GFCCVEGCSA-N	286.169	2.734	0	50	CFAA	
Cc1ncc(-c2ccc([C@H](C)N3CCOCC3)cc2)[nH]1	426642885	KXVWPWWEQWUHMP-LBPRGKRZSA-N	271.364	2.778	0	50	CFAA	
Clc1ccc(Br)cc1CN1CCOCC1	230552433	HFVNXHLRYGDHID-UHFFFAOYSA-N	290.588	2.935	0	50	CFAA	
Cc1cnc(NCC[C@H]2CCCCN2C(C)C)nc1	95371956	ICIXXUGKBXNYLE-CQSZACIVSA-N	262.401	2.850	0	50	CFAA	
COCCc1noc(-c2ccc3oc(C)cc3c2)n1	96142000	MGESNUCGQOJFQF-UHFFFAOYSA-N	258.277	2.980	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCC2)N1CCSCC1	95513204	DDOUEYOBPYRWTD-UHFFFAOYSA-N	262.378	2.756	0	50	CFAA	
C1CCc2sc(CCNc3nnc(C4CC4)o3)nc2C1	95375077	FADKOFDOBKPION-UHFFFAOYSA-N	290.392	2.937	0	50	CFAA	
C[C@H](NC(=O)CCC(=O)O)c1ccccc1C(F)(F)F	338190250	HGPHWKAEUWZREP-QMMMGPOBSA-N	289.253	2.747	0	50	CFAA	
CC(C)C[C@]1(C)NC(=O)N(c2ccc(F)cc2)N1	334161109	TYSSYMLHCXCWBB-CYBMUJFWSA-N	251.305	2.622	0	50	CFAA	
CNc1nc(C)cc(C[C@@H]2COc3c(cccc3OC)C2)n1	95386389	RSPJKPFNUMMETB-GFCCVEGCSA-N	299.374	2.629	0	50	CFAA	
O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1	97306095	GSQHGSRPQHBTTP-UHFFFAOYSA-N	297.358	2.584	0	50	CFAA	in-vitro
CNc1ccccc1C(=O)NC[C@](C)(O)C1CCCCC1	293654609	HERHNNXVKAJNLA-KRWDZBQOSA-N	290.407	2.789	0	50	CFAA	
Cc1nc(CN(C)C(=O)C[C@H]2CCCc3ccccc32)no1	181033397	ARQDBDJDCDLMCG-CQSZACIVSA-N	299.374	2.847	0	50	CFAA	
CC(C)Oc1ccccc1CNc1ccc2nncn2n1	298778386	MBQDINJHPRNVNL-UHFFFAOYSA-N	283.335	2.524	0	50	CFAA	
CO[C@H](C(=O)NCc1cc(C(C)C)on1)c1ccccc1	534631134	QVNPFGXWPAOPOX-HNNXBMFYSA-N	288.347	2.802	0	50	CFAA	
NCc1c(Br)ccc(F)c1Br	263623864	LKERRMQMLWBGMC-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
COCC(C)(C)C(=O)N[C@@H](c1ncccc1C)C1CC1	534660460	DTIDNOYBUBALIE-CQSZACIVSA-N	276.380	2.630	0	50	CFAA	
CC/C=C/CC(=O)NCc1ccccc1-n1ccnc1	584891099	UTCRXHVDOROWKK-ONEGZZNKSA-N	269.348	2.845	0	50	CFAA	
CCCO[C@H]1CCCN(C[C@@](C)(O)C(F)(F)F)CC1	242156013	WVBLTBAGBRACKT-NWDGAFQWSA-N	283.334	2.581	0	50	CFAA	
COc1ccccc1[C@@H](C)CC(=O)NCc1cnc(C)o1	408520144	MVZUTIPPOCMIEO-NSHDSACASA-N	288.347	2.802	0	50	CFAA	
COc1cc(C(=O)N[C@@H]2CCCCC[C@H]2CO)ccc1F	170055548	CDNKTKCEZWAICC-GXTWGEPZSA-N	295.354	2.505	0	50	CFAA	
CCc1cc(NCCN2CCCOCC2)c2ccccc2n1	188489961	UOMOOJLPTQSIJE-UHFFFAOYSA-N	299.418	2.931	0	50	CFAA	
CCC1(CC)CCCN(C(=O)Cc2nnc(C)o2)CC1	190412322	XYHQJCPGJBGLQL-UHFFFAOYSA-N	279.384	2.739	0	50	CFAA	
CC[C@H](CC1CCCC1)C(=O)NC[C@@H](C)c1nncn1C	194257980	LSKMZJRLNMUIDU-TZMCWYRMSA-N	292.427	2.641	0	50	CFAA	
Cc1cc(F)c(C(=O)NC[C@@H](CC2CC2)C(=O)O)cc1F	652099338	XEXNATHVQUQOTD-SNVBAGLBSA-N	297.301	2.504	0	50	CFAA	
O=C1NCCN(Cc2sccc2Cl)C12CCCC2	1506421580	JZAWZLDLEADACV-UHFFFAOYSA-N	284.812	2.646	0	50	CFAA	
CCOCCC(=O)N(Cc1ccc(C)s1)C1CC1	1506401419	QWIIWXOGGWLSNS-UHFFFAOYSA-N	267.394	2.974	0	50	CFAA	
Cc1nc2cc(-c3ncc(C)c(=N)[nH]3)ccc2s1	1875244994	FPHANZQZNRAUBA-UHFFFAOYSA-N	256.334	2.783	0	50	CFAA	
c1csc(CCn2ccnc2-c2cncnc2)c1	1875249802	BWOIFVUPNFGCSU-UHFFFAOYSA-N	256.334	2.644	0	50	CFAA	
CC1=CC2(CCN(Cc3nnc(C4CC4)o3)CC2)OCC1	1704298689	LKJZSJGILXJQLG-UHFFFAOYSA-N	289.379	2.648	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)NCc1cccnc1	381000	PUYUHQAFIDUHEB-UHFFFAOYSA-N	276.723	2.674	0	50	CFAA	
CC(=O)c1cnc(NC2CC(C)(C)NC(C)(C)C2)nc1C	1772706054	UXBLMDIDZWVUEW-UHFFFAOYSA-N	290.411	2.709	0	50	CFAA	
Cc1cccc(C)c1/N=C1/N=C(O)[C@@H](CC(=O)O)S1	5932117	SSBQZEULFWYSME-SECBINFHSA-N	278.333	2.838	0	50	CFAA	
O=C(Nc1cnc2ccccn2c1=O)c1ccccc1Cl	14291605	GAOZUHABSCCNAY-UHFFFAOYSA-N	299.717	2.600	0	50	CFAA	
COc1cccc(CNCC[C@@H]2CCC(=O)N2C(C)C)c1	14993498	PGIMBNJBLAGBIL-HNNXBMFYSA-N	290.407	2.574	0	50	CFAA	
Cc1cccn2cc(-c3nc(Cc4cccnc4)no3)nc12	19799858	CTPXTHRMNBTBOT-UHFFFAOYSA-N	291.314	2.679	0	50	CFAA	
O=C(/C=C/c1ccc2ccccc2c1)N1CCOC1=O	6345405	UHDCQWUIAZCTGF-SOFGYWHQSA-N	267.284	2.832	0	50	CFAA	
COc1ncc(-c2ccc(-c3cn[nH]c3)cc2)c(OC)n1	1875250062	VCZLCYHJCLOUJI-UHFFFAOYSA-N	282.303	2.551	0	50	CFAA	
COC(=O)c1occc1CNc1ccc(Cl)cn1	225601179	AOXWJKLLQBWRFM-UHFFFAOYSA-N	266.684	2.727	0	50	CFAA	
Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(Cl)cc1F	237676919	QDSTWULHUSCBJC-UHFFFAOYSA-N	299.729	2.724	0	50	CFAA	
CCCn1nccc1C(=O)N1CCC[C@H]1c1cccn1C	665611674	LWCKUAWQYYUZBJ-AWEZNQCLSA-N	286.379	2.609	0	50	CFAA	
CC(C)=C[C@H]1[C@@H](C(=O)NCc2cc(C)nc(O)c2)C1(C)C	911083244	OVTQKRFHOTWCIM-ZFWWWQNUSA-N	288.391	2.950	0	50	CFAA	
CNC(=O)c1cnc2ccc(OC)cc2c1C(F)(F)F	1875321632	PETKSUZPCUJPDV-UHFFFAOYSA-N	284.237	2.622	0	50	CFAA	
Cc1cccc2c(C(=O)NC34CCC(CC3)C4)n[nH]c12	1875300548	HWPAWFANNFIXKV-UHFFFAOYSA-N	269.348	2.934	0	50	CFAA	
CCCCC(=O)N[C@H](C)Cn1cc(-c2cccs2)nn1	1875323261	CRIWIATXUWSEMX-LLVKDONJSA-N	292.408	2.702	0	50	CFAA	
Cn1cncc1-c1noc([C@@H]2C[C@]2(C)c2ccccc2)n1	896239765	NPVFXGIXWRGTMW-BLLLJJGKSA-N	280.331	2.915	0	50	CFAA	
Cc1nnc(CN(C)CCSc2ccccc2)o1	252490568	KWZXEMLXKUWSLM-UHFFFAOYSA-N	263.366	2.602	0	50	CFAA	
CCN1CCN(CCc2ccc(Cl)cc2)CC1	450236993	IAYKEXQKFOIRIF-UHFFFAOYSA-N	252.789	2.520	0	50	CFAA	
COc1ccnc(CNc2nccc(C(F)(F)F)n2)c1	95361786	BUHAJMURBMKGME-UHFFFAOYSA-N	284.241	2.511	0	50	CFAA	
CC(C)O[C@@H](C)c1nnc2n1Cc1ccccc1CC2	2100534864	XPLMMDDGVZAQPC-LBPRGKRZSA-N	271.364	2.911	0	50	CFAA	
CCOC(=O)c1nn2cc(-c3ccccc3F)nc2s1	1857798348	KNXDGMIAQVGLLM-UHFFFAOYSA-N	291.307	2.774	0	50	CFAA	
CC(C)(C)c1csc(Cn2ccc(C3CC3)nc2=O)n1	2325772369	HHZQLICHAIQHEP-UHFFFAOYSA-N	289.404	2.923	0	50	CFAA	
CC(=O)c1ccc(NC(=O)COc2ccccc2)cc1	46938	DBWULBWIOTWXON-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
Cc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1	216452	NVTABHWIIRXAIJ-UHFFFAOYSA-N	280.371	2.957	0	50	CFAA	
Cc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1	243618	VZUHAWDVPVESSW-UHFFFAOYSA-N	278.311	2.749	0	50	CFAA	
O=C(c1ccc(OCc2ccccc2)cc1)N1CCOCC1	303110	PQDQZDOJXAXTCU-UHFFFAOYSA-N	297.354	2.738	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1	613936	WVLKYPSGJSPMMZ-UHFFFAOYSA-N	285.299	2.575	0	50	CFAA	
OC1CCN(Cc2ccc(F)c(Br)c2)CC1	2490968	PGJRCMQWXBKYGM-UHFFFAOYSA-N	288.160	2.545	0	50	CFAA	
COc1ccc(-n2cc(C(=O)O)c3ccccc3c2=O)cc1	2842822	RBFGOYMTOYOMPI-UHFFFAOYSA-N	295.294	2.698	0	50	CFAA	
O=C(COc1ccc(F)c(Cl)c1)NCc1ccco1	3524781	LSRKOFPAKNAYFZ-UHFFFAOYSA-N	283.686	2.767	0	50	CFAA	
O=C(Nc1nccs1)c1ccc2c(c1)OCCCO2	4839049	HCDXIUCVVSHBKA-UHFFFAOYSA-N	276.317	2.557	0	50	CFAA	
CCn1c2ccccc2c2cc(CNCCO)ccc21	4942787	ARKDOGAUBMFFJQ-UHFFFAOYSA-N	268.360	2.896	0	50	CFAA	
C[C@@H](NC(=O)c1cccs1)C(=O)Nc1ccccc1F	20400051	NHTWSIDHHCTPQK-SECBINFHSA-N	292.335	2.644	0	50	CFAA	
CCC[C@@H](C(=O)NC[C@@H]1CCCN1CC)c1ccccn1	225807754	IXHZDLVPTWYMTB-LSDHHAIUSA-N	289.423	2.566	0	50	CFAA	
CC[C@@H]1Oc2c(F)cc(Br)cc2C1=O	113208557	POJVWPXRIVRABG-QMMMGPOBSA-N	259.074	2.942	0	50	CFAA	
COc1cccc(-c2cnc([C@@H]3CC(=O)N(C(C)C)C3)[nH]2)c1	20236056	CVMBRTAPHBKYNC-CYBMUJFWSA-N	299.374	2.810	0	50	CFAA	
CCCOCC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1	67713685	XYJIFDPKQBKXKB-AWEZNQCLSA-N	297.782	2.667	0	50	CFAA	
O=C(CCc1cccc(F)c1)NCCCc1cccnc1	62217299	SVESQSLAHSGRKX-UHFFFAOYSA-N	286.350	2.902	0	50	CFAA	
C[C@H](C(N)=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1	229358078	MRDZRNNDCOVKEW-CXAGYDPISA-N	280.371	2.508	0	50	CFAA	
O=C1c2ccncc2C(=O)N1c1cccc(C(F)(F)F)c1	104044	XLCNSHJRTTUPNM-UHFFFAOYSA-N	292.216	2.901	0	50	CFAA	
Cc1cnn(C[C@@H]2CCCCN2C[C@@H](O)c2ccccc2)c1	229487465	GSGHZOICZLKUNR-ZWKOTPCHSA-N	299.418	2.780	0	50	CFAA	
CC(C)NC(=O)c1ccccc1-c1ccc(CO)cc1	32593105	OSORJGOHGDYKDM-UHFFFAOYSA-N	269.344	2.984	0	50	CFAA	
CCN1CCCC[C@@H]1CNC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	230210427	OYRYNFXCKLFHQG-QKPAOTATSA-N	295.471	2.985	0	50	CFAA	
c1coc(CCc2nc(-c3ccc4c(c3)OCCO4)no2)c1	355940768	BGVPFSHFYHVQAK-UHFFFAOYSA-N	298.298	2.886	0	50	CFAA	
Cc1nc2cc(C[C@H]3CCCS(=O)(=O)C3)ccc2o1	77406875	ZMRBEUGIRUGGON-GFCCVEGCSA-N	279.361	2.504	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@@H](OCc3cccnc3)C2)n1	77456787	YYVWXWMOPCPNHJ-MRXNPFEDSA-N	298.390	2.674	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(Cc3ccnc(C(C)C)n3)C2)n1	71746771	QJVCBSFKKKSXAJ-MRXNPFEDSA-N	299.422	2.860	0	50	CFAA	
Cc1ccnc(N2CC[C@H](Cc3cccc(C(=O)O)c3)C2)n1	72172781	SAUOSMOKMPEXJA-CQSZACIVSA-N	297.358	2.552	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)s1	262702545	AYZZDTQURFYIIF-LEWSCRJBSA-N	299.351	2.514	0	50	CFAA	
CNc1nc(N2CCC[C@@H](C)C2)nc2ccccc12	41146684	KSICMMPPBFHUGL-LLVKDONJSA-N	256.353	2.908	0	50	CFAA	
COc1ccc(CN2CCN(C)[C@H](c3ccccc3)C2)cn1	225322705	VXTXHRVTNMKRQZ-KRWDZBQOSA-N	297.402	2.579	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)NCCc1cccs1	426491325	AAZYUJIUWKGYHC-ZDUSSCGKSA-N	296.436	2.891	0	50	CFAA	
CC[C@@H](c1ncnn1C1CCCCC1)n1cccn1	91505294	OQZSJTNPOXYAMM-ZDUSSCGKSA-N	259.357	2.979	0	50	CFAA	
COCCOC[C@H]1CCN(c2ccc3ccccc3n2)C1	266185281	AKQULCUPQIVMPY-AWEZNQCLSA-N	286.375	2.724	0	50	CFAA	
Cc1c[nH]nc1CN1CCC[C@](CO)(Cc2ccccc2)C1	291344604	WJPNXWIYTVPCNM-SFHVURJKSA-N	299.418	2.535	0	50	CFAA	
O=C(c1ccc(-n2ccnc2)cc1)N1C[C@H]2CC=CC[C@H]2C1	97797654	FFYVSJLPZPHJCI-IYBDPMFKSA-N	293.370	2.911	0	50	CFAA	
Fc1ccc(OC[C@@H]2CCCN(c3ccncn3)C2)cc1	92065994	ROBOXHWNGJFDCE-CYBMUJFWSA-N	287.338	2.911	0	50	CFAA	
Cc1ccc(CN(C)[C@@H]2CCCNC2)c(Cl)c1	234305822	JREDBUZGRUSZKV-CYBMUJFWSA-N	252.789	2.832	0	50	CFAA	
FC(F)(F)c1cnc(N2C[C@@H]3CC[C@H](C2)O3)s1	336209361	WDKIYXVUNNFZJO-KNVOCYPGSA-N	264.272	2.530	0	50	CFAA	
CC(C)c1ncc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)cn1	97394151	QLHPKXGPQIPQMD-LSDHHAIUSA-N	281.359	2.886	0	50	CFAA	
Fc1ccc(OCc2nc([C@H]3CCOC3)no2)cc1Cl	96130873	FWORYGRITQCTHI-QMMMGPOBSA-N	298.701	2.945	0	50	CFAA	
Cc1cncc(-c2ccccc2OCCN(C)C)c1	96152358	IFFRMLWXRTZZJH-UHFFFAOYSA-N	256.349	2.997	0	50	CFAA	
CSCCCNC(=O)Nc1cccc(N(C)C)c1	95498890	WXCYVFMFMDWTRS-UHFFFAOYSA-N	267.398	2.627	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N(C)[C@H]3CCN(C)C3)c(C)c2c1	92099623	JRLUQRPWACECHI-AWEZNQCLSA-N	299.418	2.869	0	50	CFAA	
C[C@H]1CCC[C@@H](C)[C@@H]1NCc1cc(=O)n2ccsc2n1	245906169	TZDRFZOXRJREJY-YABSGUDNSA-N	291.420	2.670	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)Cc1ccnn1C)C(C)(C)C2	294266179	QWUVRZMJCSPKMR-UHFFFAOYSA-N	297.402	2.635	0	50	CFAA	
CC[C@](C)(NC(=O)c1cnc(C)nc1C)c1nccs1	181029779	GVFPZIYZFKPOLB-AWEZNQCLSA-N	290.392	2.605	0	50	CFAA	
Cc1cnc(NC(=O)[C@@H]2CCc3cc(F)ccc32)o1	622818093	ZZVMMNHFAHSBCX-GFCCVEGCSA-N	260.268	2.791	0	50	CFAA	
CSc1ncc(C(=O)NC2(c3cccc(C)c3)CC2)cn1	534581459	NDRZGGAUBMJOMM-UHFFFAOYSA-N	299.399	2.926	0	50	CFAA	
CN(Cc1cc(-c2cnn(C)c2)no1)c1ccc(F)cc1	184985142	VMAOYJBMMNDBRY-UHFFFAOYSA-N	286.310	2.851	0	50	CFAA	
O[C@@H](CCc1ccccc1)c1ccc2c(c1)CNCCO2	299764116	SSAFWKQZJVSQEL-KRWDZBQOSA-N	283.371	2.835	0	50	CFAA	
OC1(CCN[C@@H]2CCN(c3ccccc3)C2)CCCC1	584889001	XCBKLEPODGWOFB-OAHLLOKOSA-N	274.408	2.550	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)Cc2cccs2)c2ccccc21	131965837	JYKAVKLIGCVGOP-LBPRGKRZSA-N	287.340	2.506	0	50	CFAA	
CC(C)(C)O[C@H](C(=O)Nc1c[nH]nc1O)c1ccccc1	408517439	HTPDLSXCQJUKOJ-LBPRGKRZSA-N	289.335	2.610	0	50	CFAA	
COc1ccc(CN2CC[C@@H](Oc3ccccn3)C2)cc1	271195378	STWASBUIYUWTJO-MRXNPFEDSA-N	284.359	2.744	0	50	CFAA	
CN(C)C[C@@H]1CCN(c2cc(Nc3ccccc3)ncn2)C1	663789111	WMGWTZUQHSOWBZ-AWEZNQCLSA-N	297.406	2.608	0	50	CFAA	
Cc1onc(CN(C)Cc2ccc(Cl)cc2)c1C(=O)O	579364787	YBSYQILYCZZUOQ-UHFFFAOYSA-N	294.738	2.967	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1C[C@@H]2CCC[C@@H]21	674765528	KUOPQOYFPKDPIK-HOCLYGCPSA-N	296.374	2.948	0	50	CFAA	
CO[C@H](Cn1nnc(-c2ccccc2)n1)C1CCCC1	657217291	NTRYPPLAKSUZJM-CQSZACIVSA-N	272.352	2.545	0	50	CFAA	
C[C@@H](N[C@@H]1CCCN(c2cccnn2)C1)C(C)(C)C(F)F	657917297	BYXZZPISZZQOBB-VXGBXAGGSA-N	298.381	2.715	0	50	CFAA	
Cc1ncc(CN2CC(C)(CC(F)(F)F)C2)n1C	585102516	XQHBGFRZHSEWPA-UHFFFAOYSA-N	261.291	2.503	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)Nc2ccc[n+]([O-])c2)CC(C)(C)C1	585130937	GPXQAAQZBOWHQU-NEPJUHHUSA-N	262.353	2.721	0	50	CFAA	
COc1ccccc1Oc1cc(C)nc2nc(C)nn12	1639185806	DGKGDVIOUDYGTA-UHFFFAOYSA-N	270.292	2.542	0	50	CFAA	
Clc1cncc(N2CCC(c3cnco3)CC2)n1	1615548477	GESLZRMXPPODPV-UHFFFAOYSA-N	264.716	2.502	0	50	CFAA	
CN(Cc1ccc(C(F)(F)F)cc1)C[C@H]1COCCO1	215208709	HFNKBDJWKAZZHR-ZDUSSCGKSA-N	289.297	2.553	0	50	CFAA	
Clc1ccccc1CNCc1cn(C2CCC2)nn1	656455658	MDOJURBRSBFGSK-UHFFFAOYSA-N	276.771	2.946	0	50	CFAA	
O=C(Nc1cc(Cl)c(Cl)cn1)[C@H]1CCCCO1	131537264	VTBIWTKKZGDNEK-SECBINFHSA-N	275.135	2.896	0	50	CFAA	
C[C@@H]1CCC[C@H](C(=O)N2CCC[C@@H](CCC(=O)O)C2)C1	222176552	JACHKSGLGPGJOA-RDBSUJKOSA-N	281.396	2.916	0	50	CFAA	
COc1cc(CN2CCCCCC2)cc(OC)c1O	4978379	GAYIDXLGESKJJC-UHFFFAOYSA-N	265.353	2.785	0	50	CFAA	
COc1ccccc1NC(=S)NCc1ccco1	13468551	QWSMHDHCWJOETE-UHFFFAOYSA-N	262.334	2.775	0	50	CFAA	
O=C(O)Cc1c[nH]c2cc(Br)ccc12	11920387	BSYVHEMZTXJMFN-UHFFFAOYSA-N	254.083	2.558	0	50	CFAA	
CCOC(=O)[C@@]1(CCOC)CCCN(C/C=C/C(C)C)C1	12467096	FVJKUTXXNMJBAM-DBWMJRBXSA-N	297.439	2.880	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)NCc1ccccc1	16579314	MAEMZAJMTADOCV-UHFFFAOYSA-N	275.373	2.615	0	50	CFAA	
CCOC(=O)[C@@H]1C=C(F)CN(Cc2ccccc2)C1	169805795	OSXMBAILJGXLEW-CYBMUJFWSA-N	263.312	2.535	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)/C=C/c2c(F)cccc2F)C1	156266414	FRQKZLZFAIIUGA-IDDPWSFUSA-N	294.345	2.564	0	50	CFAA	
Cc1cn2c(-c3ccc([C@H]4CNC(=O)C4)cc3)cccc2n1	1857738436	HQFDLCUDVIABOA-OAHLLOKOSA-N	291.354	2.913	0	50	CFAA	
COc1ccc2[nH]nc(-c3nccn3C3CCOCC3)c2c1	1875242845	FAWDXONFXVQIEY-UHFFFAOYSA-N	298.346	2.787	0	50	CFAA	
Cc1noc([C@@H]2CCN(C(=O)c3ccc(C)c(C)c3)C2)n1	335333465	LYRGBPYZOYOSPB-CQSZACIVSA-N	285.347	2.625	0	50	CFAA	
CCn1cc([C@@H](C)NCc2cccnc2N2CCCC2)cn1	658102508	YHEJQAKYUPUBBG-CQSZACIVSA-N	299.422	2.749	0	50	CFAA	
CCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)c1F	253394930	BGVPRUUMMWNMLB-IACUBPJLSA-N	293.386	2.698	0	50	CFAA	
COCC[C@@H](NC(N)=O)c1ccc(Cl)c(Cl)c1	253416535	OIEOOKOWOGDVQT-SNVBAGLBSA-N	277.151	2.739	0	50	CFAA	
CC1(C)[C@@H](O)C[C@H]1CC(=O)Nc1n[nH]cc1-c1ccccc1	1875295569	JXZHTSOWMWKDPU-JSGCOSHPSA-N	299.374	2.812	0	50	CFAA	
C[C@@H](C[C@@H](C)NC1(C(N)=O)CC1)SC1CCCCC1	888096121	LBSBOZJHQQJHOI-NEPJUHHUSA-N	284.469	2.827	0	50	CFAA	
Cn1cc(CN2CC[C@H](F)C2)c(C2CCCC2)n1	894670661	JWWKGNXAQJBZAG-ZDUSSCGKSA-N	251.349	2.622	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1CCc2cccc(O)c21)c1ccncc1	1775994050	QSEYVHARSXQASW-RISCZKNCSA-N	282.343	2.694	0	50	CFAA	
Cc1cc(NCc2ccc(F)cc2Cl)nc(N)n1	91943308	DXSINRRGTSPNDP-UHFFFAOYSA-N	266.707	2.772	0	50	CFAA	
CC(C)c1nnc(CNc2cnn(CC(F)(F)F)c2)o1	902197099	ZLPRHYYNNGFCMR-UHFFFAOYSA-N	289.261	2.564	0	50	CFAA	
CC(C)Cc1ccnc(NC(=O)N=c2[nH][nH]cc2C2CC2)c1	2325790043	ISOYOSZJEQTKPQ-UHFFFAOYSA-N	299.378	2.947	0	50	CFAA	
Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@@H](C)C[C@@H]2C)c1	2325874929	BOYRNNHPRGIARC-CLWVCHIJSA-N	275.392	2.969	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	2332237302	BEQXZPHYWAHDJM-XEUBVLPRSA-N	297.826	2.859	0	50	CFAA	
COc1ccc(CC(=O)Nc2cccc(C)n2)cc1OC	299567	SJLRHPIBAJUMJJ-UHFFFAOYSA-N	286.331	2.588	0	50	CFAA	
CCN(CC)c1ccc2cc(NC(C)=O)c(=O)oc2c1	3021412	FCQUTGVSYRAIBT-UHFFFAOYSA-N	274.320	2.598	0	50	CFAA	
C[C@@H](NCc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1	4993744	JJJSFNAYCUSJCN-CYBMUJFWSA-N	295.386	2.728	0	50	CFAA	
COC(=O)[C@@H](C)N(C(=O)C(C)C)c1c(C)cccc1C	6659946	YEESGSAZASMGKX-CYBMUJFWSA-N	277.364	2.854	0	50	CFAA	
CCC12CC3C[C@@](C(=O)O)(C1)C[C@@](C(=O)O)(C3)C2	100998181	GEAXZIJGUHWTIS-IHTYDXCYSA-N	252.310	2.522	0	50	CFAA	
C[C@@H](NCc1nccn1Cc1ccccc1)c1ncc[nH]1	225633841	HRFIBOKASJLLBZ-CYBMUJFWSA-N	281.363	2.505	0	50	CFAA	
C[C@@H]1C(=O)N(CCSCc2ccccc2)C(=O)[C@H]1C	225729429	YSZGKGQSZMPLLE-RYUDHWBXSA-N	277.389	2.561	0	50	CFAA	
CC(C)=CCN1CCN(CC2CCCCC2)C[C@H]1CCO	104517414	QPCWDXVXZUJVOD-GOSISDBHSA-N	294.483	2.902	0	50	CFAA	
COCCC(=O)N(Cc1ccco1)[C@@H](C)C(C)C	55226852	UUYZHXHSPXURIY-LBPRGKRZSA-N	253.342	2.689	0	50	CFAA	
C=Cc1cccc(CN2CCC[C@H](CNC(C)=O)C2)c1	67868967	VOOYRAQSZUKDAP-QGZVFWFLSA-N	272.392	2.678	0	50	CFAA	
Cc1cnccc1CNC(=O)c1ccc(F)c(F)c1	20454707	GPTNKYPTUHKLSA-UHFFFAOYSA-N	262.259	2.598	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NCCO[C@@H]1CCCCO1	348471935	VWYFIAJFFFNVQW-BFHYXJOUSA-N	273.442	2.793	0	50	CFAA	
C[C@@H](Cc1cccc(I)c1)C(=O)O	114946745	GFSIKJSVQHYPHQ-ZETCQYMHSA-N	290.100	2.554	0	50	CFAA	
CCOc1ncccc1-c1cccc(C(=O)OC)c1	67675178	AYPXISNTBIUOSE-UHFFFAOYSA-N	257.289	2.934	0	50	CFAA	
Cc1cccc(OCCN2CCCC[C@H]2CO)c1C	65418922	JJCBAQBOOSDMAT-HNNXBMFYSA-N	263.381	2.529	0	50	CFAA	
COc1ccc([C@@H](C)N(C)C(=O)/C=C/c2cnn(C)c2)cc1	67605890	XHZHQRLLBYXTIF-ZQNFCJTASA-N	299.374	2.662	0	50	CFAA	
Cc1ccc(NC(=O)CSc2nccc(C)n2)c(F)c1	32579543	OEXJBVBEXCISSV-UHFFFAOYSA-N	291.351	2.963	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(c1nc(C(F)(F)F)cs1)CC2	252572198	YYEIACYFIRIVAN-IUCAKERBSA-N	291.342	2.835	0	50	CFAA	
O=C(Nc1ccon1)c1c(F)c(F)c(F)c(F)c1F	2770733	QVFGWUNKRFYHHD-UHFFFAOYSA-N	278.136	2.622	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](C)CN2Cc2nnc(C)o2)c1	328587300	XZAVMWHTUYPXKU-ABAIWWIYSA-N	287.363	2.970	0	50	CFAA	
c1cc(CN2CCCN(Cc3ccsc3)CC2)ccn1	72145432	PAHAECYOXNWANK-UHFFFAOYSA-N	287.432	2.851	0	50	CFAA	
CC(=O)Nc1cccc(-c2ccc(OC(C)C)nn2)c1	32576375	NJJQESJHMQRFOY-UHFFFAOYSA-N	271.320	2.889	0	50	CFAA	
COc1ccc(Cc2noc([C@H]3OCC[C@H]3C)n2)cc1	128731300	CGQJTNWSZYDOAD-YGRLFVJLSA-N	274.320	2.767	0	50	CFAA	
Cc1cc(C)cc(Cn2ncc(N3CCCCC3)cc2=O)c1	72156015	TXWBOZBZZMFWLT-UHFFFAOYSA-N	297.402	2.899	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N3CCC[C@H]3C(=O)O)cc2c1	237898465	RVXUAJZECWZZPT-HNNXBMFYSA-N	298.342	2.541	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1cccc2nonc12	72459071	GEVRHKHEAZRVKG-UHFFFAOYSA-N	288.376	2.662	0	50	CFAA	
C[C@@]1(CN[C@H]2CCCCC23CCCC3)CCC(=O)N1	335223358	YPDGTTDTZMXHOR-ZFWWWQNUSA-N	264.413	2.748	0	50	CFAA	
Cc1nc(CN[C@H]2CC(C)(C)OC2(C)C)oc1C	132552695	RNOPJYSCGXWOFP-NSHDSACASA-N	252.358	2.727	0	50	CFAA	
COC[C@H]1CCCCN1Cc1ccc(OC)cc1F	97674452	VHKLTFRWXDCWDQ-CYBMUJFWSA-N	267.344	2.835	0	50	CFAA	
CC(C)(C(=O)NCc1ccn2ccnc2c1)c1cccs1	178360599	VVCPRSCJSOXYSR-UHFFFAOYSA-N	299.399	2.990	0	50	CFAA	
Cc1cc(C(=O)NCCSc2ccccn2)cnc1C	97572111	HHLCAFOJBRFUAU-UHFFFAOYSA-N	287.388	2.616	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2cn(CCC)nc2C)C1	91288612	LHKXVTAIGRTHKT-AWEZNQCLSA-N	293.411	2.633	0	50	CFAA	
CC[C@@H](C(=O)NCc1nc2c(C)cccc2o1)n1cccn1	91951994	OVXGXKWMYDGJAT-LBPRGKRZSA-N	298.346	2.600	0	50	CFAA	
C[C@H](Cc1cnccn1)N(C)CCc1ccccc1	97515092	ARBOYYAMJZPWNZ-CQSZACIVSA-N	255.365	2.582	0	50	CFAA	
C[C@@H]1CCCN(C(=O)Nc2ccncc2F)CC1	184186387	VDNFGOIOGDAITM-SNVBAGLBSA-N	251.305	2.875	0	50	CFAA	
CC(C)c1ccc(NC(=O)N2CC[C@H](CO)C2)cc1F	184459334	FDLBZRBQHNLOBV-NSHDSACASA-N	280.343	2.795	0	50	CFAA	
O=C(NCCCc1nc2ccccc2o1)C1CC=CC1	534664788	AWDGSBQYCDREGV-UHFFFAOYSA-N	270.332	2.843	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(CC)[C@H]1C	261361524	KGSIZJJFTPHZGH-XJKSGUPXSA-N	261.365	2.949	0	50	CFAA	
CC[C@@H](Cc1ccco1)NCCn1cnc(C)c1C	822620677	UEYJYIGXKITOCS-AWEZNQCLSA-N	261.369	2.704	0	50	CFAA	
COCCc1nc([C@H]2CC=CCC2)n(CC(F)(F)F)n1	824462347	KKOGPVCVLNKEGT-JTQLQIEISA-N	289.301	2.853	0	50	CFAA	
Cc1nc([C@H]2CCCO2)n(-c2cccc3c2CCC3)n1	825273253	JLWSWKBHZXLPAD-OAHLLOKOSA-N	269.348	2.916	0	50	CFAA	
CCc1nccn1CCCNc1nc(-c2ccccc2)no1	952966604	IIZNZKSXLKGQIJ-UHFFFAOYSA-N	297.362	2.998	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2F)N(C(=O)[C@H]2CC[C@@H](N)C2)C1	269227992	ROIWZJVOVMDVGL-OQMKEHIESA-N	290.382	2.863	0	50	CFAA	
c1cc([C@H]2OCCC[C@@H]2NC2CCSCC2)ccn1	275364572	BLSRYSOUINBLRM-LSDHHAIUSA-N	278.421	2.787	0	50	CFAA	
Cn1cncc1-c1noc(C2(c3ccccc3)CC2)n1	170615418	CDJOUOTUMJFUCJ-UHFFFAOYSA-N	266.304	2.550	0	50	CFAA	
CCC(NC(=O)[C@H](C)OC[C@H]1CCCO1)(C1CC1)C1CC1	585124057	YRYTYGLEAOTJAJ-SWLSCSKDSA-N	295.423	2.656	0	50	CFAA	
CCc1ccc([C@H](NC(=O)c2cnnc(O)c2)C(C)C)cc1	665818280	HGHHOMQQBKQETP-MRXNPFEDSA-N	299.374	2.872	0	50	CFAA	
Cc1nn(C(C)C)cc1C(=O)N1CC2(CCCC2)C1	564224275	JQBLPWJNSVYUAE-UHFFFAOYSA-N	261.369	2.789	0	50	CFAA	
CCc1ccc([C@@H](C)C(=O)N2CC(c3nc(C)no3)C2)cc1	765667583	QLXNPXDUARENOB-LLVKDONJSA-N	299.374	2.670	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)CC2)cs1	1875287711	WRTGALXQVRMISF-JQWIXIFHSA-N	281.377	2.820	0	50	CFAA	
C=CC(=O)NC(C)(C)COc1ncccc1C(F)(F)F	1353215408	VQWMRMIDJSLCMR-UHFFFAOYSA-N	288.269	2.560	0	50	CFAA	
Cc1ccc(CN(C)Cc2cccc3nonc23)o1	1506418831	VTUPFQDIJTZSQU-UHFFFAOYSA-N	257.293	2.756	0	50	CFAA	
CCn1ncc(C)c1NC(=O)COc1cccc(C)c1C	1529112876	UBHRATCHDGEFAK-UHFFFAOYSA-N	287.363	2.846	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)s1	1529190655	KXLIYNDUJWFXRR-MPZDIEGVSA-N	279.405	2.678	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)N(CC(=O)O)CC1CC1	219537382	BEQSRHNYRXLXMQ-UHFFFAOYSA-N	281.739	2.585	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)N1C[C@@H]2CCC[C@@H]21	335149694	UWVCBUZCHQZWLC-CABZTGNLSA-N	265.740	2.973	0	50	CFAA	
O=C(Nc1nccs1)c1cccc(NC(=O)C2CC2)c1	469816	KXYABAYDIMLCAF-UHFFFAOYSA-N	287.344	2.744	0	50	CFAA	
COC1(c2noc([C@H](O)c3ccccc3)n2)CCCC1	228232981	UZUVEQBEWDOJLP-GFCCVEGCSA-N	274.320	2.567	0	50	CFAA	
O=c1ccnc(SCc2cccc(Cl)c2)[nH]1	18177449	UEMPBVRLSSESEL-UHFFFAOYSA-N	252.726	2.716	0	50	CFAA	
CC[C@H](Oc1ccccc1C)C(=O)NCc1cccnc1	16580765	JKQLDELFWSENLV-HNNXBMFYSA-N	284.359	2.864	0	50	CFAA	
CCc1cc(C(=O)NCCN2CCCCC2)cs1	16604940	OTIJBEGBEYFTTK-UHFFFAOYSA-N	266.410	2.526	0	50	CFAA	
COC(=O)c1ccc(OC(=O)c2ccccc2OC)cc1	3279654	CTXJMMGFFBIDDG-UHFFFAOYSA-N	286.283	2.701	0	50	CFAA	
COc1cc2c(cc1OC)CN(Cc1ccccn1)CC2	4951329	WITFTVOTZVUGED-UHFFFAOYSA-N	284.359	2.657	0	50	CFAA	
C[C@H](CNS(=O)(=O)c1ccccc1)c1ccccc1	291977	ROHFPGUERRXYLM-CYBMUJFWSA-N	275.373	2.769	0	50	CFAA	
O=C(O)c1ccc(Cl)c(I)c1	2571851	SDRURVZKYHGDAP-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	in-vitro
CCn1cc(C(=O)N2CCc3ccccc3C(C)(C)C2)cn1	617519837	YOTAXWYNEFFBRR-UHFFFAOYSA-N	297.402	2.879	0	50	CFAA	
CC[C@@H](Cc1ccccc1)N(C)C(=O)Cc1cn(C)nc1C	449959465	LDAXEBQHNPYSIT-KRWDZBQOSA-N	299.418	2.751	0	50	CFAA	
CC(C)n1ccc(C(=O)Nc2cc(C(=O)O)ccc2F)n1	239761284	CJKZDRHJRLRRKT-UHFFFAOYSA-N	291.282	2.554	0	50	CFAA	
CCOC(=O)N1CCC(Nc2ccc(COC)cc2)CC1	252489091	JFECETAXAZLOOH-UHFFFAOYSA-N	292.379	2.866	0	50	CFAA	
Cc1nc2ccccc2nc1N1CCC(NC(C)C)CC1	265019105	XYKGRMBSBKYMJN-UHFFFAOYSA-N	284.407	2.905	0	50	CFAA	
CC(C)n1ccc(C(=O)N(C)[C@@H](C)c2ccncc2)n1	265081912	VQFJIXCUDLBHNE-LBPRGKRZSA-N	272.352	2.692	0	50	CFAA	
Cc1csc2c(=O)n(Cc3ncoc3C(C)C)cnc12	1116816103	POZZHDCMVNSCSN-UHFFFAOYSA-N	289.360	2.926	0	50	CFAA	
CN(C)c1ccc(C(=O)N[C@@H]2C[C@H](O)c3ccccc32)cc1	857318407	ZUHAXGYLROATEZ-SJORKVTESA-N	296.370	2.661	0	50	CFAA	
c1ccc(-c2nc(N[C@H]3CCNC3)c3ccsc3n2)nc1	872776122	WIGPKUYEUPOPII-JTQLQIEISA-N	297.387	2.527	0	50	CFAA	
FC(F)(F)c1nc(N2CC[C@@H]3CCC[C@@H]32)c2nc[nH]c2n1	1875288254	UDBZSPYOKCGTDO-YUMQZZPRSA-N	297.284	2.751	0	50	CFAA	
Cn1c(CO)cnc1SCCCCC1CCOCC1	252497617	QKUVDFLCMPACLP-UHFFFAOYSA-N	284.425	2.601	0	50	CFAA	
Cc1cc(CN(C)Cc2nc(C)c(C)s2)no1	268018347	IKXVADTYSLEWSX-UHFFFAOYSA-N	251.355	2.688	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@H]12)NC[C@@H]1CC2CC1C2	2325842546	AJONVXMYMCRLNO-MTQXNIDVSA-N	262.397	2.768	0	50	CFAA	
C[C@](O)(CC(=O)c1ccc(O)cc1)c1ccccc1	5046511	JKFNCCGLRJJRQG-INIZCTEOSA-N	256.301	2.873	0	50	CFAA	
O=C1C=CC(=O)N1c1ccc(Br)c(Cl)c1	97140	ZMEOYUMKMSZANW-UHFFFAOYSA-N	286.512	2.532	0	50	CFAA	
CCOC(=O)C1(C(=O)OCC)C[C@@H]1c1ccc(Cl)cc1	167447	WHGBMFXPDCARTE-GFCCVEGCSA-N	296.750	2.940	0	50	CFAA	
O=C(O)CCCC(=O)Nc1ccc(Br)cc1	242821	URJWVBCPUDLMBH-UHFFFAOYSA-N	286.125	2.643	0	50	CFAA	
COc1ccc(OC(=O)COc2cccc(C)c2)cc1	363425	WCNVAWRNPFPWRV-UHFFFAOYSA-N	272.300	2.988	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)c2cccs2)cc1	461857	DXLFUNZZXUSEPE-UHFFFAOYSA-N	261.302	2.628	0	50	CFAA	
CC(C)(C)OC(=O)NCCc1nc(-c2ccccc2)no1	465971	JFXLTJHHPZIRBV-UHFFFAOYSA-N	289.335	2.804	0	50	CFAA	
CC(=O)Oc1ccc(-c2ccccc2)cc1C(=O)O	1681217	MDDJDQPZGOGYRZ-UHFFFAOYSA-N	256.257	2.977	0	50	CFAA	
NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1N	2564241	TZSVXPPTMSKINO-UHFFFAOYSA-N	283.303	2.792	0	50	CFAA	
Fc1ccc(Cn2nnc(-c3ccncc3)n2)c(Cl)c1	4511917	FKFZNSDKVCGQKK-UHFFFAOYSA-N	289.701	2.576	0	50	CFAA	
COc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1	4855868	VKDOYYGPXCBGCA-UHFFFAOYSA-N	294.314	2.528	0	50	CFAA	
COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)O)c3C)C2)cc1	4869955	UMRAQPSYGCONKZ-LLVKDONJSA-N	299.326	2.943	0	50	CFAA	
COCCOc1ccc(C(=O)N2CCC(C)CC2)cc1	8723033	HTRPQSORTJVKJH-UHFFFAOYSA-N	277.364	2.584	0	50	CFAA	
COc1cccc(NC(=O)[C@H]2COc3ccccc3C2)c1	8843815	KXINSLKGBOTXDT-CYBMUJFWSA-N	283.327	2.885	0	50	CFAA	
C/C=C(\C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1	222161033	ZJBYFGDPEYAPIT-XVNBXDOJSA-N	253.685	2.943	0	50	CFAA	
N[C@@H](CC(=O)N1CCC[C@H]1CCc1ccccc1)C1CC1	225575189	KVNPBOJRHIVWSH-IRXDYDNUSA-N	286.419	2.738	0	50	CFAA	
CC(C)(C)c1csc(CNC(=O)c2ccc[nH]2)n1	104579019	DECPNDKVVMVAIX-UHFFFAOYSA-N	263.366	2.699	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)Nc1ncc(C(C)(C)C)s1	415225771	VALLGGCOPBPVQN-SNVBAGLBSA-N	296.440	2.656	0	50	CFAA	
OC[C@H](CNC1Cc2ccccc2C1)Cc1cccs1	65370068	SGAGCSXJZQKVQU-ZDUSSCGKSA-N	287.428	2.656	0	50	CFAA	
CCCc1cnc(C)nc1-c1cc(C)cc2c1O[C@H](CN)C2	67947749	JXQADTQEUZIBIO-HNNXBMFYSA-N	297.402	2.975	0	50	CFAA	
CN1CC=C(CCN(C)C(=O)CCc2ccccc2)CC1	67884601	BLVXUKXGGGJGAM-UHFFFAOYSA-N	286.419	2.730	0	50	CFAA	
c1cc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)ccn1	20732978	LQMIDDJVVRZONG-UHFFFAOYSA-N	281.271	2.570	0	50	CFAA	
N=c1oc(-c2ccccc2)nn1CC(=O)c1ccccc1	409415820	ZSSYFCMERDWHOR-UHFFFAOYSA-N	279.299	2.505	0	50	CFAA	
CCOC(=O)[C@@H]1C[C@@H]1c1[nH]cnc1-c1ccccc1	65369851	NPMOYQXPYHEMST-NWDGAFQWSA-N	256.305	2.743	0	50	CFAA	
Cc1nc2ccccc2nc1CN(C)C1CCOCC1	215256790	ZUXPBWIAWITXES-UHFFFAOYSA-N	271.364	2.549	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC[C@H]1c1cccnc1	334433720	MWXCEFXPPICKCD-AWEZNQCLSA-N	255.321	2.695	0	50	CFAA	
CN(Cc1csc(-c2cccs2)n1)C[C@H]1CCNC1	72128197	BQHBWRVHWFQNBN-NSHDSACASA-N	293.461	2.913	0	50	CFAA	
CC(C)(C)c1cc(-c2nn3c(C4CC4)nnc3s2)n[nH]1	31811222	GYJFWJMRAVINCG-UHFFFAOYSA-N	288.380	2.751	0	50	CFAA	
CCc1noc(C)c1C(=O)N(CC)c1cccnc1C	331262332	MKHGJZYHKVJCDS-UHFFFAOYSA-N	273.336	2.916	0	50	CFAA	
CCc1ccc(CN(C)c2cc(C)nc3cc(C)nn23)nc1	72473952	ICSGWBZWOUYVTE-UHFFFAOYSA-N	295.390	2.940	0	50	CFAA	
CC[C@H](C)n1ncc(NC(=O)N(C)C2CC2)c1C	331886418	LRXBVXSZODUXOM-VIFPVBQESA-N	250.346	2.789	0	50	CFAA	
C[C@@H](Cc1ccccc1)N1C(=O)NC(=O)[C@@H]1c1ccccc1	71771003	RGMJIGDRQDVZJO-BBRMVZONSA-N	294.354	2.911	0	50	CFAA	
COC1([C@H](C)NC(=O)c2c[nH]c(C(F)(F)F)c2)CCC1	331930195	FYSBYTLHYHJROA-QMMMGPOBSA-N	290.285	2.721	0	50	CFAA	
CCS(=O)(=O)Nc1nc2cc(Cl)ccc2s1	129979376	GHWDRSLKLOIQOT-UHFFFAOYSA-N	276.770	2.711	0	50	CFAA	
Cn1ccnc1CNCCCn1ccc2ccccc21	49856686	UTCWDFZEFFLWHF-UHFFFAOYSA-N	268.364	2.555	0	50	CFAA	
Cc1ccccc1O[C@@H](C)CNC1CCC(C(=O)O)CC1	263433738	TUJWPUCWCLNSMK-NFOMZHRRSA-N	291.391	2.995	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(O)c(C)c1)c1cccnc1	222315970	NFTPWEYTWFKZJH-AWEZNQCLSA-N	270.332	2.977	0	50	CFAA	
Cn1c(SCC2CC2)nnc1[C@H](N)Cc1ccccc1	426589987	OGXRELLPLICQGK-CYBMUJFWSA-N	288.420	2.560	0	50	CFAA	
CCn1cc(CN(C)C[C@@H]2CCOc3ccccc3C2)cn1	95507594	WGOJKEUJXFQTOL-OAHLLOKOSA-N	299.418	2.976	0	50	CFAA	
CCCCC[C@H](C)N1C(=O)C2=C(CCCC2)[C@H]1O	334163541	WGJHDKYMNGJELS-SMDDNHRTSA-N	251.370	2.986	0	50	CFAA	
FC(F)(F)c1nccc(NCCCc2ccncc2)n1	91326706	NMZPDHHYJPNOLB-UHFFFAOYSA-N	282.269	2.935	0	50	CFAA	
COc1ccc(Br)c(C(F)(F)F)n1	238430944	JFWIFKVUUGVUEE-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	in-vitro
CCCn1cc(CNc2cc(C3CC3)ncn2)cn1	92078306	ZXWZOIXQYIMXNS-UHFFFAOYSA-N	257.341	2.573	0	50	CFAA	
Cc1csc([C@H](C)N(C)C[C@H]2CC[C@H](O)CC2)n1	244633183	FYQJTPICKHHAMJ-AVGNSLFASA-N	268.426	2.995	0	50	CFAA	
Cn1ccc2c(OCC(=O)Nc3ccccn3)cccc21	252492412	MLHLIXXGHDCDOB-UHFFFAOYSA-N	281.315	2.591	0	50	CFAA	
Cc1cncc(CNC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)c1	626292461	RGOHSCVMAGTGCW-YESZJQIVSA-N	278.355	2.592	0	50	CFAA	
Cc1ccnc(SCC(=O)c2ccc(F)cc2)n1	620832	BMDCQFDDIXOQHX-UHFFFAOYSA-N	262.309	2.899	0	50	CFAA	
O=C(NCc1csc2c1CCCC2)Nc1cnns1	299758068	AMSFROOTPRFFSW-UHFFFAOYSA-N	294.405	2.800	0	50	CFAA	
CO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1sccc1C)CC2	299773783	HXQPJGZLFUMCHD-VHDGCEQUSA-N	281.421	2.561	0	50	CFAA	
CN(CCCC1CCCC1)CC[C@@H]1CCS(=O)(=O)C1	823693043	HFMWSQSTVHMTPT-OAHLLOKOSA-N	287.469	2.713	0	50	CFAA	
COC(=O)c1cnc(F)cc1NCc1ccc(OC)cc1	953041286	GJJFZYUTUGVXEN-UHFFFAOYSA-N	290.294	2.628	0	50	CFAA	
c1ccc(-c2nnc(N[C@H]3CCCOCC3)s2)nc1	185968197	NZSFKCXWCCKBKX-JTQLQIEISA-N	276.365	2.581	0	50	CFAA	
CN(CCc1cnccn1)Cc1ccc(Cl)c(F)c1	273714307	GYEMMGJTOLWTHE-UHFFFAOYSA-N	279.746	2.944	0	50	CFAA	
Cc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)s1	275717032	YSMPRUZNBITFTD-LSDHHAIUSA-N	291.420	2.800	0	50	CFAA	
CCc1cnccc1NC(=O)[C@@H]1CCCO[C@H]1CC	277020612	MRHLYWKQKZRZBC-OCCSQVGLSA-N	262.353	2.788	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)CNc1ncnc(N)c1Cl	277897978	UDZQISBGHZMMME-LURJTMIESA-N	281.747	2.533	0	50	CFAA	
CC(C)(C)n1cc(CN2c3ccccc3C[C@H]2CO)cn1	661363948	KAZDGUYNTKRUDG-HNNXBMFYSA-N	285.391	2.562	0	50	CFAA	
O=C(c1[nH]nc2c1CCCC2)N1CCc2sccc2C1	193012004	PFRYMIFYICQJRA-UHFFFAOYSA-N	287.388	2.549	0	50	CFAA	
Cc1ccccc1-c1noc(C)c1C(=O)N1[C@H]2COC[C@H]1C2	566137149	AVVAMSVGMMNGPX-CHWSQXEVSA-N	298.342	2.572	0	50	CFAA	
CCCc1nc(Cn2cc(N3[C@@H](C)CC[C@H]3C)cn2)no1	585123085	ULSFUBHZTYXSSK-TXEJJXNPSA-N	289.383	2.644	0	50	CFAA	
O=C(Nc1cccc2[nH]ccc12)c1cc2nn[nH]c2cc1F	753816987	UJUNYPFFSGHKSC-UHFFFAOYSA-N	295.277	2.831	0	50	CFAA	
Cc1conc1C(=O)N1CCO[C@@H](c2ccccc2)CC1	1615614800	JAXHIDLVXYFXIQ-CQSZACIVSA-N	286.331	2.587	0	50	CFAA	
CN1CCC(N(C)Cc2ccc(Br)o2)CC1	200283	ICOLCTVQARDCSH-UHFFFAOYSA-N	287.201	2.568	0	50	CFAA	
C[C@H](CCN1CCNC(=O)C12CCCC2)c1ccccc1	1506401260	ZXFBUVXCCXDVLH-OAHLLOKOSA-N	286.419	2.925	0	50	CFAA	
CC1=C(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)OCCO1	1506407710	JSVLREBQQCWXBH-LBPRGKRZSA-N	275.348	2.759	0	50	CFAA	
CCc1nn(C)c(NC(=O)Cc2cccs2)c1CC	1529194742	CHWMHMGMEOFUKK-UHFFFAOYSA-N	277.393	2.788	0	50	CFAA	
COc1cc(Br)cc2[nH]cc(C=O)c12	116666325	IFMRFSNEGLWMFZ-UHFFFAOYSA-N	254.083	2.752	0	50	CFAA	
C=Cc1cccc(CN2C[C@@H](O)[C@H](Cc3cc(C)no3)C2)c1	1529186873	LXANPQPEAXVJLT-SJLPKXTDSA-N	298.386	2.661	0	50	CFAA	
Cc1ccc2c(C(=O)N[C@H](C)c3cccc(C)n3)cnn2c1	1772709276	JJDMPMJJYXEBJU-CYBMUJFWSA-N	294.358	2.837	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(F)ccc1F	13321505	UKZRINCYGSEICB-SKDRFNHKSA-N	289.347	2.822	0	50	CFAA	
CC(C)Nc1ccc(C(=O)NCCCc2ccccn2)cn1	15074155	OMFMHJCPGMBXDY-UHFFFAOYSA-N	298.390	2.660	0	50	CFAA	
Cc1cc(C)c(OC/C=C/CN2CCOCC2)c(C)c1	16622291	TVKWQMBFYYEMBE-SNAWJCMRSA-N	275.392	2.879	0	50	CFAA	
COc1ccccc1OCCN1CCOC2(CCCC2)C1	158438762	DJMNBWKEPPILDC-UHFFFAOYSA-N	291.391	2.719	0	50	CFAA	
CCNS(=O)(=O)c1ccc(OCC)c2ccccc12	2883458	DHYMETKPNOGMQV-UHFFFAOYSA-N	279.361	2.537	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)O)cc1	3886237	KWQBRUAGAALBJS-TXEJJXNPSA-N	291.347	2.553	0	50	CFAA	in-vitro
Cn1cc(CCC(=O)N2CCc3ccccc3C2(C)C)cn1	334182508	DQCKRFVDIKKHIB-UHFFFAOYSA-N	297.402	2.673	0	50	CFAA	
C[C@H]1C[C@@H](c2ccc(F)cc2)CN1CCCC(=O)O	132557349	CJXXMWDQHGXVHG-WCQYABFASA-N	265.328	2.868	0	50	CFAA	
C[C@H](CN(C)c1ccc2ccc(F)cc2n1)C(=O)O	263568942	YVZYTSGNZHFBDL-SECBINFHSA-N	262.284	2.531	0	50	CFAA	
COc1cc(/C=C(\C)c2ncccn2)cc2c1OCCO2	821017763	NRBDOWXZNPVIPR-DHZHZOJOSA-N	284.315	2.817	0	50	CFAA	
CCOC(=O)c1cnc(NCc2ccnc(Cl)c2)s1	853692360	UFDGXJNCVAYJKI-UHFFFAOYSA-N	297.767	2.980	0	50	CFAA	
CC(C)(CCn1cc(-c2cncnc2)nn1)C(F)(F)F	1875282885	WYZNOJWXVXBPEF-UHFFFAOYSA-N	285.273	2.714	0	50	CFAA	
CC(C)c1ccccc1CC(=O)N1CC[C@@H](O)C[C@H]1C	1875315762	GPZZZUNNDWPYGR-UKRRQHHQSA-N	275.392	2.724	0	50	CFAA	
O=C(CCC(=O)c1cccnc1)O[C@H]1C[C@H]2CC[C@H]1C2	888099316	GTZADSQPBINGRZ-HUBLWGQQSA-N	273.332	2.776	0	50	CFAA	
CN(CC1(C)COC1)[C@H]1CCCN(Cc2ccccc2)C1	350732308	LXPDRUBTISUGMM-KRWDZBQOSA-N	288.435	2.619	0	50	CFAA	
C[C@@H](COc1ccccc1)NCCC1(O)CCCC1	584901690	XDTUYMSDUYMMFH-AWEZNQCLSA-N	263.381	2.739	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C)sc1C	1068454	MISFPUGZEDHCHP-GFCCVEGCSA-N	294.376	2.556	0	50	CFAA	
COc1ccc(-n2nc3c(C)nnc(C)c3c2C)c(OC)c1	12407881	NKQWHJMPWFOMOZ-UHFFFAOYSA-N	298.346	2.758	0	50	CFAA	
Cc1cnsc1CN1CCc2cc(C(=O)O)sc2C1	2325789426	PGFAZEDFQFWQHX-UHFFFAOYSA-N	294.401	2.770	0	50	CFAA	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	1785	FTVWIRXFELQLPI-CYBMUJFWSA-N	272.256	2.510	0	50	CFAA	biogenic,in-vitro
O=C(NC1CC1)c1nc(-c2cccc(C(F)(F)F)c2)no1	6746471	OTYRPCBOVUBZGO-UHFFFAOYSA-N	297.236	2.648	0	50	CFAA	
CCCN1CCCN(c2ncnc3c(C)csc23)CC1	225456138	OKUHZZABTMGEID-UHFFFAOYSA-N	290.436	2.922	0	50	CFAA	
CC[C@@H]1C([C@]2(O)C[C@H]3C=C[C@H]2C3(OC)OC)=CC[C@H]1C	101141085	FDRUAPZRHXMOJV-CNRIWFPOSA-N	278.392	2.905	0	50	CFAA	
CC[C@H](C)c1ccccc1OCC(=O)NCCCCNC	55119331	SLALGJNHWNMJHP-AWEZNQCLSA-N	292.423	2.695	0	50	CFAA	
CCCc1cc(CN(C)C(=O)c2occc2C)n[nH]1	19956271	ZOSMWCPSVDLROK-UHFFFAOYSA-N	261.325	2.536	0	50	CFAA	
CCN1CCN(c2cc(C)c3cc(F)ccc3n2)CC1	23634580	YKEAIQYADKOLES-UHFFFAOYSA-N	273.355	2.824	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc3ccccc3cc2O)CCCO1	61933744	IDYCEFXRVFHQBG-GFCCVEGCSA-N	285.343	2.796	0	50	CFAA	
CCn1cc(Cn2cc(C[C@H](C)c3ccccc3)nn2)cn1	67712552	FRNAOEWEXIWHIA-AWEZNQCLSA-N	295.390	2.889	0	50	CFAA	
C[C@H](C[C@H]1CCCN1C(=O)OC(C)(C)C)Nc1cnc[nH]1	252484678	GEFGERMIBHQJHQ-VXGBXAGGSA-N	294.399	3.000	0	50	CFAA	
CCOC1(C)CCN(Cc2ccc(F)cc2C(=O)O)CC1	314532859	IVKYXHFQXXNUHO-UHFFFAOYSA-N	295.354	2.915	0	50	CFAA	
CSCC[C@H](C)NC(=O)N[C@H]1CCC[C@H]1SC	252666003	ADPYCZDYMNPHPR-GARJFASQSA-N	276.471	2.711	0	50	CFAA	
CC[C@@H]1COCCN1CCc1ccc(F)c(F)c1	152093087	OXKMSFLUPXMIEG-GFCCVEGCSA-N	255.308	2.618	0	50	CFAA	
CC(=O)Nc1cccc(-c2cccc(O[C@H](C)C(N)=O)c2)c1	32507781	ZMOJBZKAZVAWED-LLVKDONJSA-N	298.342	2.565	0	50	CFAA	
c1cncc([C@H]2CCCN2CCc2cscn2)c1	450628740	NONJHGGPZIRWBO-CQSZACIVSA-N	259.378	2.918	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21	367139205	VLRYZSMTGWYKRO-ARFHVFGLSA-N	291.416	2.747	0	50	CFAA	
FC(F)n1ccnc1CN1CCOC[C@H](C2CCC2)C1	367824768	RTZSCLYMJPPISK-GFCCVEGCSA-N	285.338	2.527	0	50	CFAA	
COc1c(F)cc(CN2CCn3cncc3C2)cc1Cl	72164146	BPGTUUHGCJJDLA-UHFFFAOYSA-N	295.745	2.700	0	50	CFAA	
N[C@H]1CC[C@H](C(=O)N(Cc2ccc(F)cc2)CC2CC2)C1	237885580	IRMSTHICMWGCRA-HOCLYGCPSA-N	290.382	2.692	0	50	CFAA	
COc1ccccc1CN[C@H]1CCOC2(CCOCC2)C1	82133854	DQFNMTJMDUTZFN-HNNXBMFYSA-N	291.391	2.513	0	50	CFAA	
CCN1CCC[C@H](NC(=O)c2scnc2C(C)(C)C)C1	176775615	VJMJWRAQXJMSCJ-NSHDSACASA-N	295.452	2.655	0	50	CFAA	
O=C(NC1(c2ccccc2)CC1)c1ccc(F)c(O)c1	222577720	AJSIXVROIFNERZ-UHFFFAOYSA-N	271.291	2.950	0	50	CFAA	
CO[C@H]1Cc2ccccc2N(C(=O)c2ocnc2C2CC2)C1	288664520	BVBVATLRIDVFEG-ZDUSSCGKSA-N	298.342	2.770	0	50	CFAA	
Cc1cnccc1-c1ccc(OCCCN(C)C)nc1	96161666	TUYXWUQWLXKSLS-UHFFFAOYSA-N	271.364	2.783	0	50	CFAA	
Cn1cncc1CN[C@@H]1CCOc2c(Cl)cccc21	237942875	CBISSOBUJDUBMT-CYBMUJFWSA-N	277.755	2.687	0	50	CFAA	
C[C@H](c1ccc(-c2ccnc(CO)c2)cc1)N(C)C	426724068	YQUVUFSQGZEOHO-GFCCVEGCSA-N	256.349	2.864	0	50	CFAA	
CC(C)n1cc(-c2nc(-c3ccncc3)no2)cn1	96133548	WGDPZEOSERXXTG-UHFFFAOYSA-N	255.281	2.576	0	50	CFAA	
COCCN1C[C@@H](Cc2cc(F)c(C)cc2Cl)CC1=O	244816910	SQVIUJAUSVOILE-NSHDSACASA-N	299.773	2.825	0	50	CFAA	
CCc1ccc(CN2CCC[C@@H](c3cc[nH]n3)C2)nc1	645077816	HEGWZEBJZVHQMJ-CQSZACIVSA-N	270.380	2.747	0	50	CFAA	
CC[C@H](NC(=O)c1ccn(C(F)F)n1)c1cc(C)ccn1	299755627	GGAHDXQTJBDZST-JTQLQIEISA-N	294.305	2.863	0	50	CFAA	
Cc1ccc(NC(=O)N2CCC3(CCO3)CC2)c(F)c1	299770108	LKWMRKGKIIWRSW-UHFFFAOYSA-N	278.327	2.921	0	50	CFAA	
CCc1nccn1CCC(=O)N[C@H](C)Cc1ccsc1	823557298	KZDGRIGCQAYKNT-GFCCVEGCSA-N	291.420	2.645	0	50	CFAA	
CCNCc1cc(-c2ccc(Cl)c(F)c2)n[nH]1	725264665	DRMKVSDVZSZNGY-UHFFFAOYSA-N	253.708	2.979	0	50	CFAA	
Cc1cccc2ncn(CC3(CN4CCCC4)CC3)c(=O)c12	584888594	QOAXWEMRLFBVAF-UHFFFAOYSA-N	297.402	2.581	0	50	CFAA	
CCc1ncc(NC(=O)c2cc3c(OC)cccc3[nH]2)cn1	1446403043	YQCMNQCKNAXEPE-UHFFFAOYSA-N	296.330	2.781	0	50	CFAA	
Cc1cc(C)cc([C@H](C)NC(=O)NCc2cnccn2)c1	1548453979	FOCHJKKUHCPXDF-ZDUSSCGKSA-N	284.363	2.654	0	50	CFAA	
OCc1ccc(Br)cc1C(F)(F)F	90413540	OAJNCPOEIRBIHS-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	in-vitro
c1cncc(OCCN[C@@H]2CCCc3occc32)c1	170088896	DYPPTAZHRIENKY-CQSZACIVSA-N	258.321	2.721	0	50	CFAA	
C/C(=C\C(=O)N1CCC(C(=O)O)CC1)c1ccccc1F	584907968	JBNTUBUWZLYIQO-ZHACJKMWSA-N	291.322	2.552	0	50	CFAA	
CCc1ccccc1C(=O)N1CCCC[C@@H]1c1nc[nH]n1	192441943	ZYDZCSCWJMESMI-CQSZACIVSA-N	284.363	2.735	0	50	CFAA	
COC[C@@H](NC(=O)c1cccnc1)c1ccc(Cl)cc1	193480113	HVEJAUPWSURQRS-CQSZACIVSA-N	290.750	2.853	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2cc(C(=O)O)co2)CC1	582671828	WQXZLPGJNBKATF-CYBMUJFWSA-N	281.352	2.759	0	50	CFAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2ccn[nH]2)C1	245387311	WFGSCKDEJAKKDW-XDQVBPFNSA-N	273.380	2.552	0	50	CFAA	
c1nc2c(n1CC1CCCCC1)CCNC21CCOCC1	1615588384	FQECIOVDIXLXNI-UHFFFAOYSA-N	289.423	2.615	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCCC2)c(C)cc1Cl	528007	VDFAPDVNVYTUJE-UHFFFAOYSA-N	273.785	2.741	0	50	CFAA	
CC(C)c1ccc(N(C)CCN2CCCC[C@H]2C)nn1	1529179596	DBINBAJFRVEJND-CQSZACIVSA-N	276.428	2.911	0	50	CFAA	
c1ccc([C@@H]2CN(Cc3cncnc3)C[C@H](C3CC3)O2)cc1	1529099941	IYCXNMPPJBULCY-ZWKOTPCHSA-N	295.386	2.829	0	50	CFAA	
O=C(O)[C@@H]1CCN(C(=O)c2cc(Cl)sc2Cl)C1	225946293	SLDZGWUKFBDYHJ-RXMQYKEDSA-N	294.159	2.602	0	50	CFAA	
C[C@@H](c1ccccc1Cl)N1CC[C@@H](C(=O)O)C1	226444585	XKTHIHODVJOCJH-VHSXEESVSA-N	253.729	2.808	0	50	CFAA	
COc1cc(C)c(C)cc1S(=O)(=O)NC1CCCC1	1067313	GWDIVXXHQGHMKZ-UHFFFAOYSA-N	283.393	2.533	0	50	CFAA	
C[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)CCS1	134337882	HFAZAAYKLJZQTA-JTQLQIEISA-N	260.362	2.745	0	50	CFAA	
O=C(CSc1ccccn1)N1CCc2ccccc21	468220	PZKJXGYODJVQBH-UHFFFAOYSA-N	270.357	2.763	0	50	CFAA	
CCCNC(=O)c1nnn(-c2ccccc2)c1-c1ccco1	12274793	NFOVDPLZCLFJOX-UHFFFAOYSA-N	296.330	2.667	0	50	CFAA	
C[C@H](CNC(=O)C1CC1)OC12CC3CC(CC(C3)C1)C2	12383504	SUETZQDHFHOWDN-SFCYXTAJSA-N	277.408	2.887	0	50	CFAA	
CCOC(=O)[C@@]1(CCOC)CCCN(CC2CCCC2)C1	12703609	AIBXUOHFGCOFAN-QGZVFWFLSA-N	297.439	2.858	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	169694003	LDANTJAENASOOT-BTFPBAQTSA-N	293.407	2.842	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C)C2)c1	6700081	AIUDQWYMCPFQSG-LBPRGKRZSA-N	267.394	2.724	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ncc4c(n3)CCCC4)cc2)CN1	1875247225	GFWWYOBTYJLTHN-OAHLLOKOSA-N	293.370	2.626	0	50	CFAA	
COc1cccc(F)c1C(=O)NC1CCCCC1	409510	AXQGAIKQPBGFBJ-UHFFFAOYSA-N	251.301	2.897	0	50	CFAA	
C[C@H](NCc1nncn1C)c1ccc(OC(C)(C)C)cc1	156774253	HJVVCHJUCSIIFT-LBPRGKRZSA-N	288.395	2.843	0	50	CFAA	
COc1ccc(-c2nnc(OC)c3ccccc23)cc1CO	1241927625	HYTKETXQIZNOOE-UHFFFAOYSA-N	296.326	2.806	0	50	CFAA	
C[C@@H]1COC[C@@H]1NC(=O)[C@@H]1CC[C@H]2CCCC[C@H]2C1	928906749	SLGBWMKTYBTVAQ-QMIVOQANSA-N	265.397	2.744	0	50	CFAA	
C[C@@H](NCc1cc[nH]n1)C(F)(F)c1ccccc1	863983598	ITKPCTSJWMLLIN-SNVBAGLBSA-N	251.280	2.680	0	50	CFAA	
CC(=O)c1ccc2cc(C(=O)N3CCCC3)[nH]c2c1	1875268536	ZBQQKMARMADBEZ-UHFFFAOYSA-N	256.305	2.607	0	50	CFAA	
CC1(C)[C@@H](O)C[C@@H]1CC(=O)Nc1n[nH]cc1-c1ccccc1	1875295570	JXZHTSOWMWKDPU-OCCSQVGLSA-N	299.374	2.812	0	50	CFAA	
O=C(N[C@@H]1CCCc2cccnc21)c1csc2cncn12	885369086	FVJZRZNCOBMBRG-LLVKDONJSA-N	298.371	2.598	0	50	CFAA	
Nc1ncnc2cc(C(=O)N3CC[C@H]3C3CCCC3)ccc12	889410090	PSROQCUXLFPKAN-HNNXBMFYSA-N	296.374	2.617	0	50	CFAA	
C[C@H](CC(=O)O)NC(=O)CC12CC3CC(CC(C3)C1)C2	36981539	MOQYAENORIHSMI-GYPVXTSCSA-N	279.380	2.572	0	50	CFAA	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1	22238437	UHHIMNVXSUZVEA-LLVKDONJSA-N	298.839	2.595	0	50	CFAA	
NC1(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)CCCCC1	170048003	GHETVOZRGONORR-CABCVRRESA-N	272.392	2.568	0	50	CFAA	
CCC1(O)CCN(C(=O)c2ccc3cc[nH]c3c2)CC1	336179229	PPVBZHORTXJSNU-UHFFFAOYSA-N	272.348	2.545	0	50	CFAA	
Fc1cccc(CN=c2[nH]c(-c3cccnc3)cs2)n1	2325825663	YQKTUXJNHIDAEQ-UHFFFAOYSA-N	286.335	2.773	0	50	CFAA	
Cc1ccc2nc(NC3CCCCC3)cc(=O)n2c1	2332237351	CJTKPNSROLZBLX-UHFFFAOYSA-N	257.337	2.748	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccc(N2CCOCC2)cc1	130044	IKAAOHUPIASGKH-UHFFFAOYSA-N	262.353	2.508	0	50	CFAA	
O=C(N[C@H]1CCSC1=O)c1c(Cl)cccc1Cl	184043	MCXPKQDEZHJHDJ-QMMMGPOBSA-N	290.171	2.755	0	50	CFAA	
Cc1cc(Cl)ccc1NC(=O)OCCN(C)C	395325	CCWXYGDPOCBMFB-UHFFFAOYSA-N	256.733	2.759	0	50	CFAA	
CC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3	2283670	WWBYWMIJGJHPFS-UHFFFAOYSA-N	272.300	2.558	0	50	CFAA	
Fc1ccc(-c2nnc(S)n2C[C@@H]2CCCO2)cc1	2485010	NBOPEFZHTRFOMP-NSHDSACASA-N	279.340	2.552	0	50	CFAA	
CCNC(=O)c1ccccc1-c1ccccc1C(=O)O	3683794	YWTJQGYODNOVCW-UHFFFAOYSA-N	269.300	2.802	0	50	CFAA	
C[C@@H](Sc1nccn1C)c1nc2ccccc2c(=O)[nH]1	6370369	BTEIXGJLQADWLV-SECBINFHSA-N	286.360	2.510	0	50	CFAA	
CCOc1ccccc1NC(=O)NCCN1CCCCC1	6700133	NGEBLQFRXBNAKH-UHFFFAOYSA-N	291.395	2.693	0	50	CFAA	
CC(C)C(=O)NCCc1nc2ccccc2n1C(C)C	7545467	UPNYLBVBYNWQML-UHFFFAOYSA-N	273.380	2.932	0	50	CFAA	
CCOC(=O)c1c[nH]c2c(C)cc(Cl)cc2c1=O	8887946	DDTMBADUIBZXKC-UHFFFAOYSA-N	265.696	2.667	0	50	CFAA	
CC[C@@H](C(=O)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1)c1ccccc1	225236359	WVXSTOQPDNJTMR-NQNKBUKLSA-N	285.387	2.816	0	50	CFAA	
Cc1nc(N(C)Cc2c(C)n[nH]c2C)c2ccsc2n1	55167817	WUWLKUQTIWDHHE-UHFFFAOYSA-N	287.392	2.976	0	50	CFAA	
CC(C)CN(Cc1cnn(C)c1)Cc1cccc2nonc12	55089596	HBIQVZXPRULXRQ-UHFFFAOYSA-N	299.378	2.615	0	50	CFAA	
CC(C)(C)O[C@@H]1[C@@]23CC=CC[C@@]2(CC3)CS1(=O)=O	101036071	KGWMOTLWAJJQAU-YUTCNCBUSA-N	270.394	2.673	0	50	CFAA	
Cc1ccoc1C(=O)NCc1cc(CC(C)C)on1	67691568	UHOJDRZNZFSTHL-UHFFFAOYSA-N	262.309	2.705	0	50	CFAA	
Nc1ccc2nc(-c3cncc(Br)c3)[nH]c2c1	20481012	JTOYHRZXGMEUQV-UHFFFAOYSA-N	289.136	2.970	0	50	CFAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN(C)CCO	67674381	BEHTZNFFYHFQNU-UHFFFAOYSA-N	280.755	2.728	0	50	CFAA	
COc1c(F)cc(CN2CCC[C@@]3(CCNC3)C2)cc1F	67946687	PMYYVXDYKDMEIB-INIZCTEOSA-N	296.361	2.549	0	50	CFAA	
Cc1cc2c(=O)n([C@@H](C)Cc3ccccn3)cnc2s1	32551065	REBAOUNECWAMOF-JTQLQIEISA-N	285.372	2.965	0	50	CFAA	
Cc1csc(CN(C)C(=O)c2cc(C(C)C)on2)n1	65374248	LIZXIAYAAZZZSL-UHFFFAOYSA-N	279.365	2.835	0	50	CFAA	
C[C@H](N[C@H](C)CS(C)(=O)=O)c1cc2cccc(F)c2o1	353363785	MLCYZSDMZWIDOR-ZJUUUORDSA-N	299.367	2.656	0	50	CFAA	
O=C(O)C(F)(F)[C@](F)(Br)C(F)(F)Cl	4241435	IFQBWLXWJWDSTE-GSVOUGTGSA-N	291.397	2.599	0	50	CFAA	biogenic
C[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)O)C1	39941374	CHHYCTGYIQOAJQ-DGCLKSJQSA-N	277.320	2.508	0	50	CFAA	
O=C(NC[C@@H]1CCCC1(F)F)c1ccc2c(c1)COC2	334530073	XWSVENBTZQZYGU-ZDUSSCGKSA-N	281.302	2.882	0	50	CFAA	
CN(C(=O)[C@@H]1C[C@H]1c1cnn(C)c1)C1CCC(C)(C)CC1	334598333	PWGMDJYMRWIJEA-LSDHHAIUSA-N	289.423	2.951	0	50	CFAA	
COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)O)cc1	38314812	BFYFZAUTJOTSSE-UHFFFAOYSA-N	286.209	2.598	0	50	CFAA	
O=C(O)[C@H]1CCCN1Cc1csc(-c2cccs2)n1	238102183	VPRGQWZXCJEYSS-SNVBAGLBSA-N	294.401	2.921	0	50	CFAA	
C[C@H]1CC[C@@]2(CCN(C(=O)c3ccc4cncn4c3)C2)C1	336383281	TUEXBHARVZHJNQ-SUMWQHHRSA-N	283.375	2.987	0	50	CFAA	
CCc1ccc([C@@H]2CN(CCCCC(=O)O)CCO2)cc1	263579587	UXUXJAUJZYYGHL-INIZCTEOSA-N	291.391	2.877	0	50	CFAA	
Cn1cc(NC(=O)N2CCC[C@H]2c2ccccc2)ccc1=O	194760002	MBESQKIOYCUHEE-HNNXBMFYSA-N	297.358	2.754	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2nccc(N(C)C)n2)c1	97117527	GBLYHBLOJJUNIE-NSHDSACASA-N	257.337	2.917	0	50	CFAA	
Cc1c(C(=O)N2CC[C@@H](Oc3ccccc3)C2)ccn1C	426372112	PIKONZFDGSSNHR-OAHLLOKOSA-N	284.359	2.627	0	50	CFAA	
Cc1ccc([C@H](C)CCN(C)Cc2nnc(C)o2)o1	97729659	GALBFGYXEAYGLQ-SNVBAGLBSA-N	263.341	2.905	0	50	CFAA	
C[C@H](Cc1cnccn1)N(C)Cc1cc(C(C)(C)C)[nH]n1	97732879	IXQJXQXDUZKXKE-GFCCVEGCSA-N	287.411	2.560	0	50	CFAA	
CC(C)c1ccnc(NC[C@@H](C)Oc2cccnc2)n1	91690645	PPFBYPYBDLZKAI-GFCCVEGCSA-N	272.352	2.874	0	50	CFAA	
CN(Cc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C	95635091	HUOJYSVQAFOIHI-UHFFFAOYSA-N	265.309	2.752	0	50	CFAA	
COCCn1cncc1CN1CC[C@H]1c1cccs1	244723561	MDSUELWNLRMVOZ-ZDUSSCGKSA-N	277.393	2.538	0	50	CFAA	
O=C(N[C@@H]1CC=CCC1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2	246231462	FVMFOUYPURDWQT-LXTVHRRPSA-N	290.407	2.742	0	50	CFAA	
CC[C@@H]1C[C@H]1NC(=O)c1ccc2c(c1)CCCC2=O	293626562	MWBQYQHLVMPDCY-QMTHXVAHSA-N	257.333	2.734	0	50	CFAA	
C[C@H](Cn1ccc2ccccc21)C(=O)N1CC2(CCOC2)C1	294226815	DJHAKEYCKIRKGJ-CQSZACIVSA-N	298.386	2.526	0	50	CFAA	
CC(C)(C)OC(=O)[C@H]1CCN1CCc1ccccc1	526056019	BCJJESYYJRYJNG-CQSZACIVSA-N	261.365	2.645	0	50	CFAA	
CN1C(=O)/C(=C2\NC[C@@H](c3ccccc3)O2)c2ccccc21	252509964	YZIIPKRMMDCSOM-MWWIPNPYSA-N	292.338	2.693	0	50	CFAA	
C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]1(O)C(F)(F)F	261507156	FZLCNFZIWRHNEN-SKDRFNHKSA-N	297.317	2.947	0	50	CFAA	
O=C(NCC[C@@H]1CCCOC1)Nc1ccc(F)cc1F	299764375	VDMVHURRQAJBSU-JTQLQIEISA-N	284.306	2.903	0	50	CFAA	
CC[C@@H](NC(=O)Cc1ccccn1)c1cccs1	822662120	BCOJFFUNUMVDPA-GFCCVEGCSA-N	260.362	2.953	0	50	CFAA	
Cc1cc(C)c(CN(C)Cc2cc[nH]n2)c(-n2cccn2)c1	823701060	CGEUHAXOEPXPLO-UHFFFAOYSA-N	295.390	2.844	0	50	CFAA	
COCC1(n2cnc3cccc(Cl)c3c2=O)CCCC1	824349471	VKYFMIFYUOFPLW-UHFFFAOYSA-N	292.766	2.966	0	50	CFAA	
Cc1ccc2nc(CN(C)Cc3nnc(C)s3)[nH]c2c1	670451185	ORJNQBUZZFQZQD-UHFFFAOYSA-N	287.392	2.663	0	50	CFAA	
CSCC(=O)Nc1cccc(N2C(=O)CC[C@H]2C)c1	952991296	WWQJGMUQUKXXQV-SNVBAGLBSA-N	278.377	2.503	0	50	CFAA	
CCCCc1ncc(CNC[C@H]2CCCCN2CC)[nH]1	952973775	DOZDGAJISHAIIR-OAHLLOKOSA-N	278.444	2.716	0	50	CFAA	
c1nc(N2CCC23COC3)c2c3c(sc2n1)CCCC3	408522014	BORNRACAEIAXFO-UHFFFAOYSA-N	287.388	2.549	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](CC(F)(F)F)[C@H](C(=O)O)C1	219324977	MHOUKZNMYFKVEV-HTQZYQBOSA-N	297.273	2.507	0	50	CFAA	
CCc1ccc(CCC(=O)N2CCC[C@]2(CC)CO)cc1	275936784	WWHYUKBKAOJIEW-GOSISDBHSA-N	289.419	2.945	0	50	CFAA	
COc1cc([C@H](C)NCC2(C)OCCO2)ccc1SC	170062801	JFDLHWWUMCOPIK-NSHDSACASA-N	297.420	2.831	0	50	CFAA	
NC[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)C1CC1	170677140	CBHHEACMYNTDDS-QGZVFWFLSA-N	296.370	2.946	0	50	CFAA	
Cn1cnc(-c2ccc(NCc3cncs3)cc2)n1	170606317	NTYDTKMQODNBGV-UHFFFAOYSA-N	271.349	2.551	0	50	CFAA	
Cc1cnc(CN2CCN(c3ccccc3F)C[C@@H]2C)o1	191619830	BHVDARCJDVJWTG-LBPRGKRZSA-N	289.354	2.833	0	50	CFAA	
O=C(NCc1cc(=O)cc[nH]1)[C@@H]1CC[C@@H]2CCCC[C@H]2C1	585088223	PNNOMFVEXSIVKR-MELADBBJSA-N	288.391	2.598	0	50	CFAA	
COc1ccccc1C(=O)Nc1n[nH]c(C2CC2)c1C	758987758	LVQOMVQYIZJWRB-UHFFFAOYSA-N	271.320	2.856	0	50	CFAA	
CC(C)CCC1CCN(C(=O)c2ccc(CO)cn2)CC1	1615586207	KNWQIIORPQOGSV-UHFFFAOYSA-N	290.407	2.862	0	50	CFAA	
CC(C)c1ccc(CN2CCC[C@H](C(N)=O)C2)cc1	757340	OKHWEZROQORQCH-HNNXBMFYSA-N	260.381	2.507	0	50	CFAA	
CC(C)C[C@H]1CN(c2ccc(C(C)C)nn2)CCO1	1506404314	SUVNWIBZOZSTHJ-ZDUSSCGKSA-N	263.385	2.851	0	50	CFAA	
COc1ccccc1/C=C/CN(C)C[C@@]1(C)CCN(C)C1	1506413225	IWAHRYRBFYDXLZ-PDFOZTTASA-N	288.435	2.982	0	50	CFAA	
Cc1ccc(-c2cc(=O)n3c(n2)CCCCC3)cc1	401017	CXLZLZDTOZJJNG-UHFFFAOYSA-N	254.333	2.945	0	50	CFAA	
CCN1C(=O)/C(=C/c2ccc(SC)cc2)N(C)C1=S	461265	ZIUGJMWBOUALAR-XFXZXTDPSA-N	292.429	2.828	0	50	CFAA	
O=c1cc(CN2C[C@H]3CCCCC[C@H]32)nc2sccn12	230173280	WANMWISPJBPVNA-DGCLKSJQSA-N	289.404	2.521	0	50	CFAA	
COc1ccc(OCC(=O)NCc2ccccc2C)cc1	450392	WQPMMMALNYAZOL-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
Cc1cc(Cl)cc(-c2nc(C)nn2-c2ccnn2C)c1	1772810477	IKONEMKWRDFUPZ-UHFFFAOYSA-N	287.754	2.938	0	50	CFAA	
COc1ccc(C2(CN)Cc3ccccc3C2)cc1OC	11834010	LQNUSVBAROQMMP-UHFFFAOYSA-N	283.371	2.699	0	50	CFAA	
Cc1scc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1C	16580288	LXOLBRPCIQTSLT-RKDXNWHRSA-N	253.367	2.614	0	50	CFAA	
CCN(CCN(C)C)C1CCN(Cc2ccccc2)CC1	19636227	YLJQMZZGVLFQCW-UHFFFAOYSA-N	289.467	2.535	0	50	CFAA	
O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCCC2	2581836	LBKXNLUXWPTQJM-UHFFFAOYSA-N	258.346	2.774	0	50	CFAA	
Cc1nn(C)c(Cl)c1C(=O)Nc1ccc(F)cc1	1401144	LNWNRTDYIVBMTG-UHFFFAOYSA-N	267.691	2.773	0	50	CFAA	
CCCCc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	4819883	FMWQHEBABAZGEO-UHFFFAOYSA-N	279.367	2.887	0	50	CFAA	
CCOCC(=O)Nc1nnc(C2CCCCC2)s1	2734877	FIZKBZNJTMNVIS-UHFFFAOYSA-N	269.370	2.561	0	50	CFAA	
O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccccc1	2494694	BOMHOZKKXIYGGX-UHFFFAOYSA-N	288.734	2.595	0	50	CFAA	
CC(C)OC(=O)[C@H]1CCN[C@@H]1c1ccccc1Cl	4237879	MHTYOLYFVGHNQI-WCQYABFASA-N	267.756	2.942	0	50	CFAA	in-vitro
CCOC(=O)c1ccc(CSc2nnc(N)s2)cc1	620564	YHOZDUYHFDONGD-UHFFFAOYSA-N	295.389	2.589	0	50	CFAA	
CO[C@H](C)CNC(=O)N[C@H](C)c1c(C)cccc1C	225512866	WGUNNNPLFGFXLW-CHWSQXEVSA-N	264.369	2.699	0	50	CFAA	
COc1ccc([C@@H]2CCCN2CCCC(=O)O)c(OC)c1	116341631	IPOXVMUFYOWXRE-AWEZNQCLSA-N	293.363	2.706	0	50	CFAA	
CSc1ccc(NC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)nc1	335324006	VEJBAUXTFTUNHL-PHIMTYICSA-N	277.393	2.923	0	50	CFAA	
CCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(C)c1)C2	248146014	HUIQYSNBFCDKAG-RDJZCZTQSA-N	286.419	2.941	0	50	CFAA	
C[C@H](N[C@H]1CC(C)(C)CCc2ccccc21)c1nnnn1C	253429984	VGDUDXCXUMJDQE-WFASDCNBSA-N	299.422	2.965	0	50	CFAA	
FC(F)c1ccc(CN[C@]23C[C@H]2COC32CCC2)cn1	923030122	HTSRSCAQQSBYOG-XHDPSFHLSA-N	280.318	2.820	0	50	CFAA	
CC(=O)c1ccc(Cl)cc1OCC1=NOCC1	1875298725	LMRRQPAFETXMRN-UHFFFAOYSA-N	253.685	2.698	0	50	CFAA	
COC(=O)c1c(Cl)ccc(NC(=O)C2CC2)c1F	1875324365	VHKFOAWLIDNVMV-UHFFFAOYSA-N	271.675	2.614	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1ccc(Cl)s1	263522299	RQILUJUHMOSZHR-SFYZADRCSA-N	287.768	2.727	0	50	CFAA	
O=C(O)[C@@H]1CCC[C@@H]1NCc1ccccc1Cl	630478194	GNKLEWYUJFOUAY-PWSUYJOCSA-N	253.729	2.683	0	50	CFAA	
CCOc1nc(NCCC2=CCCCC2)nc(OCC)n1	141305	NJCAZPHDMXEFPE-UHFFFAOYSA-N	292.383	2.971	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CC(=O)OC23CCCC3)cc1	610696	FTOZNDHHDQWQDH-ZDUSSCGKSA-N	289.331	2.510	0	50	CFAA	
CCOC(=O)c1c(C(F)(F)F)nc2c(F)cccn12	1775955684	UDKIOGAPGZOSBQ-UHFFFAOYSA-N	276.189	2.669	0	50	CFAA	
c1ccc2oc(N3CCN4CCCC[C@H]4C3)nc2c1	225235850	IPCYRQPQZZUKMW-LBPRGKRZSA-N	257.337	2.502	0	50	CFAA	
c1ccc(CSc2nnnn2-c2ccccc2)cc1	50334	YGJVZCBHFFYTPP-UHFFFAOYSA-N	268.345	2.955	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1C(=O)N[C@@H](C)CC	198907	QXJUZPGOKYXPGB-RYUDHWBXSA-N	276.380	2.743	0	50	CFAA	
CC(=O)N1c2ccccc2C(=O)[C@@H]1Cc1ccccc1	204323	HYMUYWQACJHZCL-INIZCTEOSA-N	265.312	2.847	0	50	CFAA	
Cn1c([C@H](O)c2ccccc2F)nc(Cl)c1Cl	238329	GYOSMBVCCHJYGS-MRVPVSSYSA-N	275.110	2.948	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1	245149	MLPQLHCHYXHNGF-UHFFFAOYSA-N	267.394	2.985	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccco1)C(=O)O	4241266	QANFHNJFIHFCFK-OAHLLOKOSA-N	295.335	2.676	0	50	CFAA	
CCc1c(C)c2ccc(O[C@H](C)C(=O)O)c(C)c2oc1=O	4819764	FDOHCULLURALNG-SNVBAGLBSA-N	290.315	2.824	0	50	CFAA	
O=C(O)/C=C(\I)c1ccccc1	115656954	HWVUIOWIVXHYHZ-VURMDHGXSA-N	274.057	2.547	0	50	CFAA	
CC[C@@]1(C)CCN(C(=O)CCc2cncs2)C1	342859725	WPOVYWPEULAPJM-ZDUSSCGKSA-N	252.383	2.724	0	50	CFAA	
Cc1nc(-c2csnn2)n(-c2cccc(Cl)c2)n1	65452167	OKIYKBKMZDNKMB-UHFFFAOYSA-N	277.740	2.748	0	50	CFAA	
CC(C)[C@@H](C)n1c(Cc2ccccc2F)n[nH]c1=O	67965401	FXLSJELMQMDSNK-SNVBAGLBSA-N	263.316	2.518	0	50	CFAA	
O=C1NCCN(Cc2ccsc2)[C@@H]1c1ccc(F)cc1	65407025	GFJFESYGALWIHC-CQSZACIVSA-N	290.363	2.560	0	50	CFAA	
C[C@@]1(O)ON=C(c2ccccc2)[C@@H]1c1ccccc1	22057551	LOFHVOCXHGAVHL-GOEBONIOSA-N	253.301	2.913	0	50	CFAA	in-vitro
O=C(O)Cc1cc(Br)sc1Br	113667227	TXWCVMIANHTMBE-UHFFFAOYSA-N	299.971	2.900	0	50	CFAA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2)NC(=O)N1	42890	PVBKQKSGKNFCCY-CQSZACIVSA-N	288.347	2.514	0	50	CFAA	
CCc1occc1C(=O)Nc1cnn(Cc2ccncc2)c1	435607236	LNTRHFDMFJZDSF-UHFFFAOYSA-N	296.330	2.734	0	50	CFAA	
COC(=O)c1cc(C)nc(-c2cccc(NC(C)=O)c2)c1	32500562	VURSEFODSUKOOD-UHFFFAOYSA-N	284.315	2.802	0	50	CFAA	
C=CC(=O)N(Cc1ccc(N2CCC[C@@H]2C)nc1)C(C)C	328599287	RGLJSURZHWHDJN-AWEZNQCLSA-N	287.407	2.993	0	50	CFAA	
Cn1nncc1CN1CCCCc2c(Cl)cccc21	328593598	NDIKTQHXNUENOK-UHFFFAOYSA-N	276.771	2.811	0	50	CFAA	
Cc1cc(NCc2nccn2C)nc(-c2ccccc2O)n1	32511803	VJJKYJNQHXOGPZ-UHFFFAOYSA-N	295.346	2.503	0	50	CFAA	
CC(C)OC(=O)c1ccc(NC(=O)N(C)C)cc1Cl	154553554	GZOUBBYOMDECHJ-UHFFFAOYSA-N	284.743	2.999	0	50	CFAA	
CC(C)CCc1noc(CN2CC[C@@]3(CCCOC3)C2)n1	367055804	SVMIPDQEILTLCY-INIZCTEOSA-N	293.411	2.661	0	50	CFAA	
C[C@H](NCC(C)(C)N)c1cccc(Br)c1	261529265	AMVLRCDQNWXVGO-VIFPVBQESA-N	271.202	2.837	0	50	CFAA	
CCc1nccc(CN(C)CC[C@@H](O)c2ccccc2)n1	215072907	GMDPVEGQLOMJCI-MRXNPFEDSA-N	285.391	2.595	0	50	CFAA	
Cc1cc(N2CCC[C@@H]2C(=O)O)c2ccc(F)c(F)c2n1	262075803	DIGMHDGFXSFKBW-LLVKDONJSA-N	292.285	2.875	0	50	CFAA	
CN(C)[C@@H]1CCCN(C(=O)c2cc3ccccc3n2C)CC1	72156289	MAHPYLYZPJIVFH-OAHLLOKOSA-N	299.418	2.735	0	50	CFAA	
CC1(C(=O)N2CCC(c3cc[nH]n3)CC2)C[C@@H]2C[C@H]2C1	336495615	WHXRVPGCHMPJBF-STQMWFEESA-N	273.380	2.552	0	50	CFAA	
Cc1nc([C@H]2CCCN(Cc3cccc4cc[nH]c34)C2)n[nH]1	215571361	NENKHRGSSUZAQY-HNNXBMFYSA-N	295.390	2.974	0	50	CFAA	
COc1ccc(CN2CCC[C@@H](Nc3ccccc3)C2)nn1	283276477	WVXUKZCKFIMNNP-OAHLLOKOSA-N	298.390	2.562	0	50	CFAA	
O=C(Cn1cc2ccccc2n1)NCCc1ccc(F)cc1	242047992	VRVJKLZSRSJHHK-UHFFFAOYSA-N	297.333	2.534	0	50	CFAA	
COc1cccc([C@H]2C[C@H](O)CN2c2ccc(F)cn2)c1	285188806	VXTUOZSYSCBMAM-DZGCQCFKSA-N	288.322	2.542	0	50	CFAA	
CCCn1nccc1-c1cc(C(=O)N2CCCC2)ccn1	426513737	ROOBSYOHUKJJST-UHFFFAOYSA-N	284.363	2.591	0	50	CFAA	
COCC(C)(C)C(=O)NCCOCc1ccc(Cl)cc1	97446887	CUQLLXNHPXSGHJ-UHFFFAOYSA-N	299.798	2.645	0	50	CFAA	
Cn1c(-c2nc([C@@H]3CCOC3)no2)cc2ccccc21	96132691	DPQPBEOKKGCXFK-LLVKDONJSA-N	269.304	2.732	0	50	CFAA	
NC(=O)c1ccc(C[C@@H]2CCOc3ccccc3C2)cc1	95503971	RVJKBTAKXCAGRI-AWEZNQCLSA-N	281.355	2.969	0	50	CFAA	
CC(C)c1cc(N[C@H]2CCOC3(CCOCC3)C2)ncn1	95355171	UUNGYZXJVQWGIO-ZDUSSCGKSA-N	291.395	2.740	0	50	CFAA	
CCc1nc(NC(=O)N(C)CC2(O)CCCC2)sc1C	178794331	ASTWZRBRVBFWEM-UHFFFAOYSA-N	297.424	2.783	0	50	CFAA	
Cc1ccccc1C(C)(C)C(=O)N1CCC[C@@H]([C@@H](C)N)C1	179218076	KPKBBEBDEUAOPX-HUUCEWRRSA-N	288.435	2.858	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)c1cnc(NC)nc1	97729547	XPDRVDQYIWPNHM-JXMROGBWSA-N	296.374	2.694	0	50	CFAA	
Cc1c(F)cccc1CN1C[C@@H](C(=O)O)[C@H](C2CC2)C1	91663538	HBERSXOKLYIFID-UONOGXRCSA-N	277.339	2.677	0	50	CFAA	
CCCn1ncc(C(=O)N2CCC[C@H]2c2ccccn2)c1C	91846777	XYZYMVIZXRGCDN-INIZCTEOSA-N	298.390	2.974	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncccn2)CC1	242687497	UJKSXOIJYODCTM-HAQNSBGRSA-N	292.383	2.724	0	50	CFAA	
CCc1nc(CN(C)CCSc2ccccc2)n[nH]1	252489300	JNVMGNLYSWDJHR-UHFFFAOYSA-N	276.409	2.591	0	50	CFAA	
Oc1nc(Cc2cn[nH]c2)nc2sc3c(c12)CCCC3	585137342	TYJKVDOKEPPHIR-UHFFFAOYSA-N	286.360	2.590	0	50	CFAA	
O=C(O)c1cc(Cl)cc(NC(=O)[C@@H]2CCCCO2)c1	166543872	MQEDRQNQECPXME-NSHDSACASA-N	283.711	2.546	0	50	CFAA	
CSc1ccc([Si](C)(C)c2ccccc2CO)cc1	169745238	GYMHMHLSZBSCIM-UHFFFAOYSA-N	288.488	2.723	0	50	CFAA	in-vitro
CC[C@]1(C)NC(=O)N(CCc2c[nH]c3cccc(C)c23)C1=O	277662185	FPVSCIFSEODVRH-KRWDZBQOSA-N	299.374	2.739	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NC(=O)Cc1cccnc1)[C@@H](C)C2	170071927	AMAOCMHLDQGVQC-UGSOOPFHSA-N	280.371	2.982	0	50	CFAA	
CC1(CNC(=O)c2ccccc2-c2cn[nH]c2)CC1	635647679	WELCFOYFHIIAOJ-UHFFFAOYSA-N	255.321	2.607	0	50	CFAA	
Cc1nc(NC(=O)C(C)(C)c2ccc(Cl)cc2F)n[nH]1	190295594	YHKNROUUGRTXKF-UHFFFAOYSA-N	296.733	2.822	0	50	CFAA	
O=C(C(F)F)N1CCCc2cc(F)c(F)c(F)c21	585124547	HPVYTABRBWMPRC-UHFFFAOYSA-N	265.181	2.648	0	50	CFAA	
O=C(NCC1CCOCC1)Nc1ccc2sncc2c1	194240922	YUQFKQJTEICFKS-UHFFFAOYSA-N	291.376	2.844	0	50	CFAA	
COc1cc(NC(=O)C[C@H]2CCCO2)ccc1Cl	194900086	SUDBBILAWDRTNP-SNVBAGLBSA-N	269.728	2.856	0	50	CFAA	
CCc1ncoc1C(=O)N1CCOc2c(C)cc(C)cc21	1615550045	UYKSLZXCXQJNNF-UHFFFAOYSA-N	286.331	2.893	0	50	CFAA	
O=C(CCCc1cccs1)Nc1cnn2c1NCCC2	1506422762	RGSMFEASOSGTEN-UHFFFAOYSA-N	290.392	2.722	0	50	CFAA	
O=C(NC[C@@H](O)c1ccsc1)c1ccc2cc[nH]c2c1	219252497	QGOGOUMCGQLYAL-CQSZACIVSA-N	286.356	2.693	0	50	CFAA	
CCCO[C@H]1CCCN(c2ncc(CCC)cn2)C1	1529171991	BRVYPDCPDPUBOK-AWEZNQCLSA-N	263.385	2.825	0	50	CFAA	
CCCNC(=S)N1CCN(c2ccccc2Cl)CC1	2872743	VREWEHBZJIXDHW-UHFFFAOYSA-N	297.855	2.747	0	50	CFAA	
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1	147847987	WECWKOFCSFWMLD-UHFFFAOYSA-N	262.652	2.874	0	50	CFAA	
CCS[C@@H]1CC[C@H](N(C)C(=O)[C@@H](N)c2ccccc2)C1	246631170	KJOJWLBLIYRIJI-ZNMIVQPWSA-N	292.448	2.819	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N1C[C@@H]2C[C@]2(C)C1	1775984485	VVQWALFXGOPQDB-XHDPSFHLSA-N	260.337	2.877	0	50	CFAA	
C/C=C(\C)CN1CCC(=O)N(Cc2ccccc2C)CC1	11967264	IKIJKAQCMKGCNS-SYZQJQIISA-N	286.419	2.996	0	50	CFAA	
CC(C)(C)c1ccccc1OCCCN1CCNCC1	19728654	PUXZLGDDVMWMJK-UHFFFAOYSA-N	276.424	2.658	0	50	CFAA	
O=C(O)Cc1ccccc1OCc1ccncc1Cl	157386438	LQMAHEXGCGTEFJ-UHFFFAOYSA-N	277.707	2.941	0	50	CFAA	
O=C(NCCN1CCCCC1)c1cccc(Cl)c1	6861988	KADYKPZFCWZMDB-UHFFFAOYSA-N	266.772	2.556	0	50	CFAA	
COCCCNC(=O)/C=C/c1cccc(Cl)c1	2774424	XRCUVMHEQPENRU-VOTSOKGWSA-N	253.729	2.506	0	50	CFAA	
CNCCOc1cccc(-c2cccc(CC(=O)O)c2)c1	1857722080	DMEGTIHXONRRSN-UHFFFAOYSA-N	285.343	2.579	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1cccc(C(C)=O)c1	116381	WHWDPUPSZNMRSA-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
CC1CC(C(=O)N[C@@H](C(=O)O)c2ccc(Cl)c(F)c2)C1	539569028	HXSGYTPZEFKFOB-YHBRXECLSA-N	299.729	2.767	0	50	CFAA	
c1cncc(CN2C[C@@H]3CC[C@H](C2)CN3CC2CCC2)c1	253596715	VFQQYWFYOFHVIH-MSOLQXFVSA-N	285.435	2.778	0	50	CFAA	
Cc1ccnc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)c1	154455974	LBZSXPLXKCXEJC-UHFFFAOYSA-N	295.342	2.551	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCc1cc2n(n1)CCCC2	585127240	UKQUKAHWUMTFQQ-MELADBBJSA-N	287.407	2.662	0	50	CFAA	
Cn1ccc2cccc(Cc3noc(C[C@H]4CCOC4)n3)c21	904169939	RKLXYVAMQMSPJV-GFCCVEGCSA-N	297.358	2.731	0	50	CFAA	
COC(=O)c1cccc(-c2cccc(C(=O)N(C)C)c2)c1	1239731091	JIXREMNAUXIRPW-UHFFFAOYSA-N	283.327	2.842	0	50	CFAA	
COc1ccc(-c2cc(O)nc(CC3CC3)n2)cc1	1875280613	AOJMVKRKSXEDNN-UHFFFAOYSA-N	256.305	2.810	0	50	CFAA	
Oc1nc2cccc(-c3cccc4c3CNC4)c2[nH]1	1875339888	BSRWSUAIMKXKQX-UHFFFAOYSA-N	251.289	2.539	0	50	CFAA	
N=c1cc(-c2ccc([C@]34CCC[C@H]3C4)cc2)nc[nH]1	1875304494	LXLUFRCISZHRRQ-XJKSGUPXSA-N	251.333	2.998	0	50	CFAA	
COc1cccc2nc[nH]c(=NC[C@@H]3CC[C@H]4C[C@@H]43)c12	1875315559	ZKWQCOUYDHPUGY-SRVKXCTJSA-N	269.348	2.518	0	50	CFAA	
c1cc2nc[nH]c(=NCc3ccc4occc4c3)c2cn1	1875307345	AVPTXRIIEPELHY-UHFFFAOYSA-N	276.299	2.805	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=C[C@H]2CC1	100063640	HARSRNJLYPAIMF-NUZBWSBOSA-N	271.291	2.527	0	50	CFAA	
CCc1csc(CN[C@H]2CCOC3(CCOCC3)C2)n1	77300112	SGBCBTPDNGZVAM-ZDUSSCGKSA-N	296.436	2.523	0	50	CFAA	
FC(F)(F)c1cc(CNCc2cc[nH]n2)cs1	623407984	CISWJUYUSVKITF-UHFFFAOYSA-N	261.272	2.780	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccc(OC)c(C)c1	236994	KMQPKAFNSNRCLI-HNNXBMFYSA-N	291.391	2.921	0	50	CFAA	
Cn1c([C@@H](O)c2ccccc2F)nc(Cl)c1Cl	238334	GYOSMBVCCHJYGS-QMMMGPOBSA-N	275.110	2.948	0	50	CFAA	
COc1ccc(CN2CCN(c3ccccn3)CC2)cc1C	240838	UFVUZDYUIQTGKG-UHFFFAOYSA-N	297.402	2.721	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	243756	XOEANOWTZYEGPB-MNOVXSKESA-N	277.320	2.525	0	50	CFAA	
CCOC(=O)N1CCC(N2C[C@@H](C)C[C@@H](C)C2)CC1	279790	RIOABTFIOCQRDS-BETUJISGSA-N	268.401	2.585	0	50	CFAA	
CCc1cc(CN(C)c2nc(C)c(C)c(C)n2)on1	2356142107	DXHDTLKGHJAPOM-UHFFFAOYSA-N	260.341	2.589	0	50	CFAA	
c1ccc([C@@H]2CCc3nnc(-c4cn[nH]c4)n3CC2)cc1	2356148201	LOLZFXDGRIEOSU-CYBMUJFWSA-N	279.347	2.788	0	50	CFAA	
CCNC(=O)c1ccccc1-c1cc2c(cc1OC)OCO2	2356154550	ZVGURZBSBHJTJE-UHFFFAOYSA-N	299.326	2.841	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(F)cc1F	4628467	RVYFZANWXUMSSV-NXEZZACHSA-N	283.274	2.794	0	50	CFAA	
CC/C=C(\C)C(=O)OCc1nc(N)c2ccccc2n1	222147793	DXLDNGDGOKNMIC-UXBLZVDNSA-N	271.320	2.612	0	50	CFAA	
CC[C@H](Nc1cccc(OC)c1)C(=O)N1CC=CCC1	55242204	ZIXCYZLHXAHEKP-HNNXBMFYSA-N	274.364	2.674	0	50	CFAA	
CC(=O)c1ccc(O[C@@]23CCCN(CC2)C3)cc1C	67712884	ZEEOFRASDFVFDL-INIZCTEOSA-N	259.349	2.815	0	50	CFAA	
Cc1cccc(CC(=O)N(C)C[C@@H]2Cc3ccccc3O2)c1	20536324	GZCKXZIFWAQULP-KRWDZBQOSA-N	295.382	3.000	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Cl)cc2O)C[C@H](C2CC2)O1	279569299	YRTRKZCYIHRBMJ-YMTOWFKASA-N	295.766	2.685	0	50	CFAA	
O=C(c1ccc2ncccc2c1)N1CC(N2CCCCC2)C1	219921076	WVGZGBWPDMPJFA-UHFFFAOYSA-N	295.386	2.545	0	50	CFAA	
C[C@H](CN)CC(=O)N1C[C@@H](C)C[C@@H]1c1ccccc1F	237427208	GTXYXVGVZMHMPQ-SLEUVZQESA-N	278.371	2.720	0	50	CFAA	
Cc1cccc(N[C@H](C)C(=O)N2CCCC[C@@H]2C)n1	157361760	QZOCZWUHMPESQS-QWHCGFSZSA-N	261.369	2.591	0	50	CFAA	
Cc1nc2cc(C[C@H]3CCCS(=O)(=O)C3)ccc2s1	77470853	ZJWSQXDSMWWUSW-GFCCVEGCSA-N	295.429	2.972	0	50	CFAA	
COc1cc(-c2n[nH]c3c2CCCC3)cc(OC)c1OC	71772667	XZPGVTAKZIOYER-UHFFFAOYSA-N	288.347	2.981	0	50	CFAA	
O=C(NCC1=CCCCC1)[C@H]1CCCN(c2ccccn2)C1	215346790	FAGNRQXOCDZTSB-INIZCTEOSA-N	299.418	2.915	0	50	CFAA	
Cc1cccc(C2(C(=O)N[C@H](C)c3nc[nH]n3)CCCC2)c1	174566067	UNXSAHDXUFWZRF-CYBMUJFWSA-N	298.390	2.802	0	50	CFAA	
CCn1nc(C)nc1-c1ccc(F)c2cccnc12	426414234	FHQPDFSLOJUSQY-UHFFFAOYSA-N	256.284	2.961	0	50	CFAA	
CC(C)(C)c1ccc(CNC(=O)[C@@](C)(O)C2CC2)cc1	285910262	ICYHRQKHWOKARA-KRWDZBQOSA-N	275.392	2.761	0	50	CFAA	
CCCc1nn2c(-c3c(C)nc4ccccn34)nnc2s1	227143955	ABQGZUXKOLBNMR-UHFFFAOYSA-N	298.375	2.761	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)CCc2c(C)n[nH]c2C)c1	426544395	NSVUJZYKMCRRDO-ZDUSSCGKSA-N	286.423	2.835	0	50	CFAA	
Cn1ccnc1-c1ccc(C(=O)NC2CCCC2)cc1	426382878	GOZNXFUWEPAITO-UHFFFAOYSA-N	269.348	2.760	0	50	CFAA	
CCCCSCCC(=O)N1CCCC[C@H]1[C@H](C)N	236764513	CEXBWQTXTRDZOQ-STQMWFEESA-N	272.458	2.638	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](c2ccccc2)C1	145039433	DISTZHMQLVYZLN-ZIAGYGMSSA-N	277.364	2.772	0	50	CFAA	
COc1ccc(-c2ccncc2N)c2cccnc12	96164306	UXXKUEMWDYKYEV-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
CN(CCc1ccncc1)Cc1nc(-c2ccccc2)no1	97717350	UATOVUIFUUPNGF-UHFFFAOYSA-N	294.358	2.806	0	50	CFAA	
CNC(=O)C(C)(C)N(C)Cc1ccc([C@H]2CCCO2)s1	243932125	BTCWSRHACSYRTJ-GFCCVEGCSA-N	296.436	2.556	0	50	CFAA	
O=C(O[C@H]1[C@@H]2C[C@H]2[C@H]2CC[C@H]21)c1ccc([N+](=O)[O-])cc1	254850338	XFYNKJPLHHQMCC-MEBFFEOJSA-N	273.288	2.796	0	50	CFAA	
CCc1cc(CN(C)Cc2noc(-c3ccco3)n2)on1	252494421	NUWMRTMDNFJOKX-UHFFFAOYSA-N	288.307	2.512	0	50	CFAA	
C[C@@H]1Oc2ccccc2[C@H](NCc2ccccc2)[C@H]1O	261361502	BXDXXMHVUIZCKR-ZLIFDBKOSA-N	269.344	2.659	0	50	CFAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)NCCC(=O)O	263119466	XXIWKDJGPGBLNB-GFCCVEGCSA-N	292.379	2.517	0	50	CFAA	
Cn1ccc2ccc(C(=O)N=c3cc(C(C)(C)C)o[nH]3)nc21	1940195559	XFPCLZYRZQPCAA-UHFFFAOYSA-N	298.346	2.533	0	50	CFAA	
CCCc1nc(CNC(=O)C2(COC)CCC2)cs1	299779293	SYMUNXYOLYATGV-UHFFFAOYSA-N	282.409	2.529	0	50	CFAA	
CC/C=C/CC(=O)N(C)Cc1noc(C2CCC2)n1	584889908	UDZDMXKSRSDWNV-SNAWJCMRSA-N	263.341	2.652	0	50	CFAA	
O=C(O)CN1CCC[C@@H](c2ccc(Cl)cc2)C1	670436564	SNUZVFZMUHKVQO-LLVKDONJSA-N	253.729	2.604	0	50	CFAA	
CC[C@H]1C=CCN1S(=O)(=O)c1cc(C)ccc1C	952971885	YLAJCTXRIQYTLC-ZDUSSCGKSA-N	265.378	2.643	0	50	CFAA	
Cc1nnc(C(=O)N(C)Cc2cc3ccccc3o2)s1	185464296	QDSCEKHURRVDCQ-UHFFFAOYSA-N	287.344	2.865	0	50	CFAA	
COc1ccc(NC(N)=O)c(OCc2ccccc2)c1	190436112	GCTXCHGKXCRRLS-UHFFFAOYSA-N	272.304	2.765	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(Cc2cccc(F)c2)CC1	191409402	ZHVUFIFVZOLANO-HNNXBMFYSA-N	279.355	2.943	0	50	CFAA	
c1ccc(-c2cc(Cn3cc(C4CC4)nn3)no2)cc1	664121811	VCSDKKJQAUTWIR-UHFFFAOYSA-N	266.304	2.859	0	50	CFAA	
O=C1CC[C@@]2(C(=O)O)CCCC=C2N1C1CCCC1	575444808	RJZOHIUAQRKGEO-HNNXBMFYSA-N	263.337	2.690	0	50	CFAA	
C1=C(c2ccccc2)CN(c2ncnc3c2CCC3)C1	775685169	XPNXBWCZKMJKNC-UHFFFAOYSA-N	263.344	2.869	0	50	CFAA	
CSc1nccc(NCCCn2nc(C)cc2C)n1	1506400462	AGYJGKPLDDQKQG-UHFFFAOYSA-N	277.397	2.514	0	50	CFAA	
CCOC(=O)N1CCC(NCc2ccc(F)cc2)CC1	220176	QBCQJPJOFYFCDG-UHFFFAOYSA-N	280.343	2.536	0	50	CFAA	
CNC(=O)C(C)(C)CNC[C@@H](c1ccccc1)C(C)C	225415099	FOVGLUCAIKUESK-OAHLLOKOSA-N	276.424	2.788	0	50	CFAA	
NCCCC(=O)N1CCC[C@@H]1Cc1ccccc1Cl	237895379	GGWJQAMMYZMPMA-CYBMUJFWSA-N	280.799	2.612	0	50	CFAA	
Cc1cncc(N[C@@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)n1	1529110765	OPUGRPBSZVZMLZ-RJQUXWJSSA-N	287.407	2.917	0	50	CFAA	
COc1ccc(/C=C/C(=O)N2CCCCC2)cc1OC	3204943	RDNRIBOBEOTFJG-VQHVLOKHSA-N	275.348	2.730	0	50	CFAA	biogenic,in-vitro
O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCc1ccc(Cl)cc1	5673802	AQIOFCSOLJBVRW-CHWSQXEVSA-N	295.766	2.847	0	50	CFAA	
COCCN(Cc1nc(Cc2ccccc2)no1)C(C)C	12301676	CGBUMOAQYHPSBV-UHFFFAOYSA-N	289.379	2.517	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1	12406161	GKEZNQDQRZAFBC-UHFFFAOYSA-N	250.298	2.992	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2sccc2C)C1	19536461	DJEZEGQIKVSFRB-GFCCVEGCSA-N	267.394	2.832	0	50	CFAA	
Fc1ccccc1CN1CCN(Cc2ccccn2)CC1	19842414	SPRKWEPOLRBHII-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
O=C(CSc1ccc(F)cc1)NCc1ccco1	3512081	GYUFUJYUOGRHSI-UHFFFAOYSA-N	265.309	2.827	0	50	CFAA	
CCCO[C@H]1C[C@@H](c2nc(C)nn2C(C)(C)C)CC[C@@H]1N	1857719780	VHFBJHCOTJZGJB-IHRRRGAJSA-N	294.443	2.732	0	50	CFAA	
O=C(CC1(O)CCC1)N1CCCC[C@@H]1c1ccco1	336226710	GLJQYUOULXFLOD-GFCCVEGCSA-N	263.337	2.638	0	50	CFAA	
O=C(OC[C@@H]1C[C@H]2CC[C@H]1C2)c1cccc2nn[nH]c12	800207266	SKXDXKLGQOCNBB-DCAQKATOSA-N	271.320	2.551	0	50	CFAA	
C[C@H](NCCCNC(=O)c1cccs1)c1ccns1	863983656	LHKCOYPZSUEERE-JTQLQIEISA-N	295.433	2.675	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=N)N2CCC[C@@H]2c2ccsc2)C1	1875278439	ZQXIVOKWMWADLQ-HZSPNIEDSA-N	293.436	2.977	0	50	CFAA	
COc1cccc2c(OCc3ccn(C)n3)ccnc12	1875252111	BIZRNPRHXBGHDO-UHFFFAOYSA-N	269.304	2.556	0	50	CFAA	
Oc1cc(NC[C@H]2COc3ccccc32)c2ccncc2n1	1875324932	OLYINFOAQKJAEP-NSHDSACASA-N	293.326	2.924	0	50	CFAA	
CN(Cc1ccccc1Cl)CC1(CO)CCC1	670444875	NOQPCHKTFMTUCK-UHFFFAOYSA-N	253.773	2.934	0	50	CFAA	
Cc1ncn(CCNc2ncnc3c(C)csc23)c1C	952869951	QQYIKCGUSIVTCI-UHFFFAOYSA-N	287.392	2.925	0	50	CFAA	
CO[C@H]1CC[C@@H]1CC(=O)NCc1c[nH]c2ccc(F)cc12	2325804661	CWWSAFBZEZXKKZ-BMIGLBTASA-N	290.338	2.738	0	50	CFAA	
Cc1cc(C)nc(SCC(=O)Nc2ccccc2F)n1	181129	RXCXEFUORWTQIM-UHFFFAOYSA-N	291.351	2.963	0	50	CFAA	
c1ccc(OCc2nc(-c3cccnc3)no2)cc1	268834	KIPGPHIPBKGHLX-UHFFFAOYSA-N	253.261	2.711	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	341421	ZUQGGJINTUPOSO-KGLIPLIRSA-N	289.331	2.719	0	50	CFAA	
O=C(C[C@@H]1OC(=O)c2ccccc21)c1ccncc1	408351	XRYVIRTWMRNYIM-AWEZNQCLSA-N	253.257	2.566	0	50	CFAA	
C/C(=C/c1ccccc1)C(=O)NCc1cccnc1	465869	AZMSQARFAZXVRB-RAXLEYEMSA-N	252.317	2.801	0	50	CFAA	
CCC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1	2839769	MVRQBAMHKNQGCB-UHFFFAOYSA-N	296.326	2.857	0	50	CFAA	
C[C@@H](CCc1ccccc1)NC(=O)C(=O)Nc1ccccc1	2918317	LWHQSMKCAYZJCT-AWEZNQCLSA-N	296.370	2.763	0	50	CFAA	
O[C@@H](COc1ccccc1)CSc1ccccn1	3880602	BFFPTCVZSLBVBX-LBPRGKRZSA-N	261.346	2.614	0	50	CFAA	
COc1ccc(CN[C@@H]2C[C@H](C)N(C)C[C@H]2C)cc1OC	4019251	DAGGEUHIWOTDNG-VNHYZAJKSA-N	292.423	2.522	0	50	CFAA	
O=C1c2ccccc2C2=Nc3cc(Cl)ccc3O[C@@]12O	4813592	LSLSVARDJRKTDM-OAHLLOKOSA-N	285.686	2.738	0	50	CFAA	
CCOc1cc(S(=O)(=O)N2CCCCC2)c(C)cc1C	8132531	HKFYWIKPDCUOMN-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
Nc1nnc(-c2ccc(Br)cc2F)s1	8727019	CSJYTTRMHZPUTO-UHFFFAOYSA-N	274.118	2.689	0	50	CFAA	
CC1(C)CCC[C@H]1NC(=O)Cc1ccc2[nH]ncc2c1	225421441	PAFJIADXBSOZBC-CQSZACIVSA-N	271.364	2.800	0	50	CFAA	
COc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1	101016608	MJEAUIDCFQZYFR-CQSZACIVSA-N	253.301	2.974	0	50	CFAA	
COc1ccccc1-n1cc(-c2nc(C3CC3)n[nH]2)cn1	65393677	SNYUXMLUGKPPIP-UHFFFAOYSA-N	281.319	2.543	0	50	CFAA	
CCOC(=O)C(F)(F)c1cc(C)c(OC)c(C)c1	31829515	OZIJSRMKKLGQFV-UHFFFAOYSA-N	258.264	2.967	0	50	CFAA	
Cc1nc(CNc2ccc3c(c2)C(=O)N(C)CC3)oc1C	150796280	KTOCBUUHGLZPAN-UHFFFAOYSA-N	285.347	2.532	0	50	CFAA	
Cc1n[nH]cc1CNC[C@H]1CCO[C@@H]1c1ccccc1	328642771	YMEVHFUKDKBXND-GDBMZVCRSA-N	271.364	2.586	0	50	CFAA	
C[C@@H]1CC[S@](=O)CCN1Cc1sccc1Cl	335927310	IEMJNEXUSYUVMX-ABKXIKBNSA-N	277.842	2.744	0	50	CFAA	
Cc1nc(C(C)(C)NC(=O)[C@@H](C)c2ccccc2F)no1	330695388	UGCNSVCUDZIPGF-VIFPVBQESA-N	291.326	2.672	0	50	CFAA	
CC(C)CCc1noc(CN2CC[C@]3(CCCOC3)C2)n1	367055805	SVMIPDQEILTLCY-MRXNPFEDSA-N	293.411	2.661	0	50	CFAA	
O=C(NCc1ccno1)c1scnc1C1CCCC1	331471455	KMPTYAOORSFVFG-UHFFFAOYSA-N	277.349	2.719	0	50	CFAA	
CCCCc1nc(CN2CCn3cncc3C2)c(Cl)[nH]1	72143325	VXNLCPIGWORCEV-UHFFFAOYSA-N	293.802	2.618	0	50	CFAA	
Cn1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)n1	35476384	WUSPNDQPTRUOLR-AWEZNQCLSA-N	273.311	2.537	0	50	CFAA	
CC(C)CCO[C@H](C)C(=O)N1CCC[C@H](CCC(=O)O)C1	236757929	ZTJYVXFNTMPTRW-ZIAGYGMSSA-N	299.411	2.541	0	50	CFAA	
CC(C)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O	221037123	BKFJZJKISZFSED-MNOVXSKESA-N	271.357	2.743	0	50	CFAA	
CCn1c(-c2c(C)cnn2C)nc2ccc(F)cc21	285090309	LPZQFFHVTWOMIP-UHFFFAOYSA-N	258.300	2.904	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](O)CN2c2ccc(F)cn2)c1	285188818	VXTUOZSYSCBMAM-UKRRQHHQSA-N	288.322	2.542	0	50	CFAA	
Fc1ccc(-c2cnc3[nH]nnc3c2)c2ncccc12	426602527	PBIPNGQFIKUAFJ-UHFFFAOYSA-N	265.251	2.707	0	50	CFAA	
COCCCN1CCC[C@H](c2nccn2CC2CC2)C1	82108839	QRXLQZWQGOFOMY-HNNXBMFYSA-N	277.412	2.509	0	50	CFAA	
Cc1sccc1CN1CC[C@@H](O)C12CCCC2	294083435	ZDFCYJXKEODWHB-CYBMUJFWSA-N	251.395	2.936	0	50	CFAA	
Cc1ccc(CCC(=O)N2CCC[C@H]([C@H](C)N)C2)c(C)c1	237411316	IDDCXNKSVXITBB-RDJZCZTQSA-N	288.435	2.822	0	50	CFAA	
NC(=O)c1ccc(-c2cccc(C(=O)N3CCCCC3)c2)o1	96148789	JEFRFICOJHMTGC-UHFFFAOYSA-N	298.342	2.672	0	50	CFAA	
CN(Cc1cccc(-n2cccn2)c1)C[C@@H]1CCCCO1	92427377	VMMYSXSKVOPLCK-KRWDZBQOSA-N	285.391	2.873	0	50	CFAA	
Cn1cc(-c2noc(CCC3CC3)n2)c(C(F)(F)F)n1	292895953	BTAYGBLZXKHIIK-UHFFFAOYSA-N	286.257	2.832	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3CC2)n1	295550736	HHZWTNSTAOBOKU-AJNGGQMLSA-N	285.391	2.748	0	50	CFAA	
O=C(c1ccc(F)cn1)N1CCC[C@@H](C(F)(F)F)C1	181666127	HXTPNRYHWYCJBX-MRVPVSSYSA-N	276.233	2.635	0	50	CFAA	
CCc1nnc(CNC(=O)[C@H]2C(C)=C2c2ccccc2)s1	252506604	WBMNYTWSWZJHRM-HNNXBMFYSA-N	299.399	2.820	0	50	CFAA	
COc1cc(-c2cncnc2)cc2cc(C(=O)O)oc12	534640380	IDTXCNFHBZPDPD-UHFFFAOYSA-N	270.244	2.597	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)N1CCc2nocc2C1	670462343	ZWLMYUBIJKKQPS-UHFFFAOYSA-N	291.376	2.761	0	50	CFAA	
CC(=O)c1cc(CN[C@H](C)c2nc(C(C)C)no2)n(C)c1	952971659	TUZRVICQWRSWML-SNVBAGLBSA-N	290.367	2.585	0	50	CFAA	
CC(C)N1CCC(CC(=O)N2CCCC2(C)C)CC1	952970753	BSPBYTBBAJEXPV-UHFFFAOYSA-N	266.429	2.898	0	50	CFAA	
COc1cccc(C)c1C(=O)NCCc1ccc(C)o1	952868602	BNUSEDHDUVUENA-UHFFFAOYSA-N	273.332	2.878	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@](C)(C(=O)O)C1)c1cccc(F)c1	269061368	ZNWACELDKWJKLV-KXKDPZRNSA-N	291.322	2.552	0	50	CFAA	
c1ccc2c(c1)CC[C@H](NC[C@H]1CCc3nccn3C1)C2	275447692	GEXQKRUZVQLNHN-PBHICJAKSA-N	281.403	2.593	0	50	CFAA	
CCOCSc1nnc(C)n1-c1ccccc1C	170594937	MKVWMTBBUOKTLP-UHFFFAOYSA-N	263.366	2.970	0	50	CFAA	
Cc1cc([C@H](C)Nc2ncnc3[nH]ncc23)c(C)o1	170596185	DWCOPWKZRQHIRW-QMMMGPOBSA-N	257.297	2.736	0	50	CFAA	
O=C(N[C@H]1CC[C@@H](Cc2ccccc2)C1)[C@@H]1CCCO1	187760236	NZNFAVCSJFWZSE-JYJNAYRXSA-N	273.376	2.693	0	50	CFAA	
CS(=O)(=O)c1ccsc1NC(=O)C[C@@H]1C=CCCC1	188090916	VLTBYDCCJWMCGQ-SNVBAGLBSA-N	299.417	2.837	0	50	CFAA	
O=C(C[C@@H]1C=CCCC1)Nc1cncnc1N1CCCC1	189010939	UXFNQRSXRWAVOY-CYBMUJFWSA-N	286.379	2.762	0	50	CFAA	
Cc1nn(C)cc1[C@H](C)Nc1ccc(Cl)cn1	189600267	BWWQRIILBYIHOM-QMMMGPOBSA-N	250.733	2.950	0	50	CFAA	
Cn1ncc2c1CCC[C@@H]2N[C@H]1C[C@@H]2CCCC[C@@H]21	712386020	KZODDFYIKVJCRS-JURCDPSOSA-N	259.397	2.966	0	50	CFAA	
CCN1CC[C@@H](NCCc2ccc(C(C)C)cc2)C1=O	585080760	XVIBZGVBTNFPRG-MRXNPFEDSA-N	274.408	2.563	0	50	CFAA	
COc1nc(-c2noc(Cc3cscn3)n2)sc1C	1616036935	BXSPIQCAGFPGPB-UHFFFAOYSA-N	294.361	2.557	0	50	CFAA	
Cc1ccc(N2CCC(NCCc3ncc[nH]3)CC2)cc1	1506425612	GJHCFXNIYDUOSQ-UHFFFAOYSA-N	284.407	2.519	0	50	CFAA	
c1ccc([C@@H]2CN(Cc3cnc[nH]3)C[C@H](C3CC3)O2)cc1	1529195903	PZEWWPKVVWEGJU-DLBZAZTESA-N	283.375	2.762	0	50	CFAA	
O=C(/C=C/c1ccco1)N1CCN(c2ccccc2)CC1	447364	IRYYXUIUCAFEIC-CMDGGOBGSA-N	282.343	2.642	0	50	CFAA	
CCS[C@H]1CC[C@@H](NC(=O)c2csc(C)n2)C1	225425994	PDAPTJQNXBRQMX-ZJUUUORDSA-N	270.423	2.856	0	50	CFAA	
Cc1cc(NC(=O)Nc2cnn(C3CCC3)c2)on1	1875271346	QTKBFJKKCWLELW-UHFFFAOYSA-N	261.285	2.549	0	50	CFAA	
O=c1/c(=C/c2ccccc2F)sc2nc3ccccc3n12	12523892	ZBFXKXFADLCTFZ-ZROIWOOFSA-N	296.326	2.596	0	50	CFAA	
COCC(=O)N1CCC[C@@H](CCc2cccc(OC)c2)C1	12718509	PAMCUUZXOHPGND-HNNXBMFYSA-N	291.391	2.513	0	50	CFAA	
CCOc1ccc(NC(=S)Nc2cc(C)n[nH]2)cc1	13543666	YGFOEKOWSQLWCI-UHFFFAOYSA-N	276.365	2.926	0	50	CFAA	
COc1cc(Cl)cc(C(=O)NC[C@H]2CC2(F)F)c1	1857694206	DYYQVPBKKJQIEB-MRVPVSSYSA-N	275.682	2.734	0	50	CFAA	
Cc1cccc(-c2nccn2[C@H]2CC23CCN(C)CC3)n1	1857738249	YVWRIDRHZPITPF-HNNXBMFYSA-N	282.391	2.910	0	50	CFAA	
C[C@@H](NC(=O)[C@@H](O)c1ccccc1)c1ccccc1	209674	OACGKOCWIJFFRO-DOMZBBRYSA-N	255.317	2.597	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1	7166527	YQOVOYVJMBRRQX-HRCADAONSA-N	277.408	2.713	0	50	CFAA	
C[C@H](CN(C)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl)C(=O)O	237564998	AXBQFCILQZAJHF-JLLWLGSASA-N	295.766	2.623	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(C(=O)O)cc2C1	26896675	FOOWPXAXLKCQAE-UHFFFAOYSA-N	277.320	2.678	0	50	CFAA	in-vitro
CCN(CC)[C@@H]1CCN(C(=O)c2cccc3cccnc23)C1	266340647	YMGXUWJJZXNPHU-OAHLLOKOSA-N	297.402	2.791	0	50	CFAA	
CC(C)CN(C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C)C1CC1	1875290523	NMPHTDHYEQGIMY-WDEREUQCSA-N	291.395	2.693	0	50	CFAA	
C=CC(=O)NC[C@@H](F)c1ccc(Cl)c(OC)c1	1875368690	LBEICDKXENKIFU-SNVBAGLBSA-N	257.692	2.661	0	50	CFAA	
c1ccc2ncc(OC[C@@H]3C[N@@]3C3CCC3)cc2c1	1875380062	DBJVIDRBSJBNKE-KSSFIOAISA-N	254.333	2.850	0	50	CFAA	
C[C@]12CSC[C@H]1CN(Cc1n[nH]c3ccccc13)C2	898422046	GSHSTVDOTCPGFM-ABAIWWIYSA-N	273.405	2.748	0	50	CFAA	
C[C@@H](C(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F	262456741	FGPODZHDEQAYGM-QMMMGPOBSA-N	289.253	2.841	0	50	CFAA	
Cc1ccc(Cl)cc1C(=O)N1CCC[C@@]2(CCNC2)C1	289685701	DSMICDNBFSSWFE-INIZCTEOSA-N	292.810	2.864	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)c1nc(Cl)sc1Cl	408522820	MCQGAAMQQHDBKV-ZCFIWIBFSA-N	295.191	2.606	0	50	CFAA	
CN(Cc1nc(-c2ccco2)no1)c1cccc(O)c1	581343004	UEBMVUCANWABEZ-UHFFFAOYSA-N	271.276	2.672	0	50	CFAA	
CCO[C@H]1COCC[C@@H]1Nc1cccc(OC(F)F)c1	686592859	PFVPUYUDQJKHAH-STQMWFEESA-N	287.306	2.894	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(Cl)cc3F)C[C@@H]2C1	1800410570	VULNUKOBZJVGHD-PJXYFTJBSA-N	269.747	2.682	0	50	CFAA	
CSc1nc(Cl)c(C=O)c(N2CCCCC2)n1	336884	QOOXHTLRSDRQKL-UHFFFAOYSA-N	271.773	2.655	0	50	CFAA	
COc1ccccc1NC(=S)NCc1ccncc1	79317	KGHQSUPVTLTNOH-UHFFFAOYSA-N	273.361	2.577	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2N)c(OC)c1	482332	ZLSQRQNCHSXYMW-UHFFFAOYSA-N	272.304	2.538	0	50	CFAA	
COc1cc(C=O)ccc1Oc1nc(Cl)ncc1F	1890370	OSUIGEZDSMVLJT-UHFFFAOYSA-N	282.658	2.883	0	50	CFAA	
CC(C)(C)c1oc(C(=O)O)cc1CN1CCCC1	4364943	ZWBHXRUFALBLQB-UHFFFAOYSA-N	251.326	2.871	0	50	CFAA	
O=C(Nc1cccc2ccccc12)[C@@H]1CCCCN1	4714015	ZQCHGLIQYCHSGJ-HNNXBMFYSA-N	254.333	2.920	0	50	CFAA	
CCn1c2ccccc2c2cc(CNc3nn[nH]n3)ccc21	4943007	IIWLIBMJMVIKRL-UHFFFAOYSA-N	292.346	2.940	0	50	CFAA	
COc1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1OC	6714516	QFIKQUJEVZVGOJ-NSHDSACASA-N	286.331	2.590	0	50	CFAA	
O=C(c1ccco1)N(C(=O)c1ccco1)c1ccccn1	6715956	FJHFJFLPPIYICC-UHFFFAOYSA-N	282.255	2.755	0	50	CFAA	
Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1N	59362876	YFMRZGCBVRQZSO-UHFFFAOYSA-N	261.712	2.757	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc(NC(=O)C2CC2)cc1	8190958	FHIUZLKPQAKVMS-UHFFFAOYSA-N	294.354	2.965	0	50	CFAA	
Fc1cccc(-c2cnnc(N3C[C@H]4CC[C@H]3C4)n2)c1	102008572	KBCDEWOGPLVPON-GWCFXTLKSA-N	270.311	2.666	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)Nc2cccc(O)c2)c1	20744520	LAUXYSRECWVISO-UHFFFAOYSA-N	296.326	2.994	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)C1	249106723	JPXFPVZOQGADBV-RRIFHVCJSA-N	277.408	2.886	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CCC([C@H](C)O)CC1	136318963	OQWJDWLMCLBLTD-ZDUSSCGKSA-N	298.386	2.776	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H]2CCCCC[C@@]2(C(=O)O)C1	1535545217	RLUXAMDTTUIQBK-XHDPSFHLSA-N	283.368	2.888	0	50	CFAA	
CCc1onc(C)c1C(=O)N1CCCc2ncccc21	328592962	IVBBWDNTHQTDET-UHFFFAOYSA-N	271.320	2.533	0	50	CFAA	
Nc1c(Br)cc(C=O)cc1Br	330967	QHFGYJWGASPRHW-UHFFFAOYSA-N	278.931	2.606	0	50	CFAA	
CS[C@H](C)CCN1CCC(O)(c2cccnc2)CC1	216069210	NTOMGOSYHQDJOM-CYBMUJFWSA-N	280.437	2.507	0	50	CFAA	
COCc1ccc(NC(=O)N2CCOC3(CCC3)C2)cc1	252488463	ISJNIWINNLPCMA-UHFFFAOYSA-N	290.363	2.620	0	50	CFAA	
CCOC(=O)Cc1csc(Nc2ccccc2)n1	2380926	HWPJHXRXUIQALK-UHFFFAOYSA-N	262.334	2.992	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@H]2CCn3ccnc3C2)c(C)c1	328617650	CYWWYHRSRIKINP-HNNXBMFYSA-N	297.402	2.835	0	50	CFAA	
COc1ccc(CN2CCO[C@@H](CC(C)C)C2)c(OC)c1	216236862	LKXDZYVOSCSKID-INIZCTEOSA-N	293.407	2.951	0	50	CFAA	
CS[C@H](C)CCN1CCN(Cc2csc(C)n2)CC1	216110801	TWKNAEDZZKZSHV-GFCCVEGCSA-N	299.509	2.711	0	50	CFAA	
C[C@H](C(=O)N[C@H]1CCCOc2ccccc21)c1ccnn1C	335495217	NJJOEAHRXUGYQQ-JSGCOSHPSA-N	299.374	2.554	0	50	CFAA	
CC(C)N1CC[C@@H](N(C)C(=O)c2cccc3cccnc23)C1	335582453	XOHDETVWSWQXQW-OAHLLOKOSA-N	297.402	2.790	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3cncnc3)cc2)c1C	360951180	LDGMTRGJHHCFGP-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
CC(Br)(Br)C(=O)C(F)(F)F	36469409	PGSQEGOEFZQFIB-UHFFFAOYSA-N	283.869	2.624	0	50	CFAA	
Brc1ccc(C2=N[C@H]3S[CH-]C=[N+]3C2)cc1	71775434	ALITXIIVGOCPKI-LLVKDONJSA-N	281.178	2.527	0	50	CFAA	
CC1=C(C(=O)N2CC[C@H](C3CCOCC3)C2)CCC1	334397453	CZPDYRJRZNAALO-AWEZNQCLSA-N	263.381	2.762	0	50	CFAA	
CN(Cc1cscn1)C[C@H]1Cc2ccccc2CN1C	216276825	CENBLNVQXLTMSM-MRXNPFEDSA-N	287.432	2.632	0	50	CFAA	
CCC1(CC)CCN(c2cc(C3CC(O)C3)ncn2)C1	223336670	RNUJVKMHNGUOJF-UHFFFAOYSA-N	275.396	2.731	0	50	CFAA	
O=C(CCc1ccccc1Cl)NCc1ccncc1	45050903	ACZNRJROOMTGND-UHFFFAOYSA-N	274.751	2.984	0	50	CFAA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)NC1CCOCC1	91846285	LAKUGCSQDTUNSD-ZDUSSCGKSA-N	299.370	2.902	0	50	CFAA	
CC(C)Oc1cccc(F)c1[C@H](C(=O)O)N1CCCC1	95365568	QDPBYQZPBFMRCN-CQSZACIVSA-N	281.327	2.834	0	50	CFAA	
COc1ccc(C)cc1-c1ccc(CS(C)(=O)=O)cn1	97604154	UKYIMAHLHVATMB-UHFFFAOYSA-N	291.372	2.610	0	50	CFAA	
CCc1cnc(C)nc1N1CCC[C@](CO)(CC2CC2)C1	92028461	WYKWXVKBFRTGCP-KRWDZBQOSA-N	289.423	2.726	0	50	CFAA	
CCCCn1nc(C2CC2)nc1-c1cnn2cc(C)cnc12	96135806	BAIJNAQLRAOOPC-UHFFFAOYSA-N	296.378	2.974	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N(C)[C@H]2CCCC[C@H]2O)c1	244626807	FTCHBVUEJSRIPZ-VNQPRFMTSA-N	291.391	2.524	0	50	CFAA	
COc1ccc(CCN2CCC[C@@H](CC(=O)O)CC2)cc1	299741744	FTHUUPURXFHKBJ-OAHLLOKOSA-N	291.391	2.815	0	50	CFAA	
Cc1ccc(-c2cc3c4nnc(S)n4ccn3n2)c(C)c1	263615879	FRWCPTGYJOMPRZ-UHFFFAOYSA-N	295.371	2.950	0	50	CFAA	
Cc1nc(-c2scc3c2CCCC3)n(CCCO)n1	584884994	XZYUJIIIIJLFDY-UHFFFAOYSA-N	277.393	2.576	0	50	CFAA	
CCCn1nc(C)nc1-c1cccc(NC(C)=O)c1	823032954	BTCQXPINPUQJIQ-UHFFFAOYSA-N	258.325	2.622	0	50	CFAA	
CC[C@@H](C(=O)NC1(C2CCCC2)CC1)N(C)CC	952965662	FTMNLNJVKRTQLA-ZDUSSCGKSA-N	252.402	2.556	0	50	CFAA	
CCS[C@H]1CC[C@@]1(O)CNc1cc(C)nc(C2CC2)n1	170017370	AUWZFUCRPMGAJX-SWLSCSKDSA-N	293.436	2.721	0	50	CFAA	
CCC[C@]1(COC)CCCN1C(=O)NCc1ccoc1	193533607	NYMMQURLPCSWAB-OAHLLOKOSA-N	280.368	2.770	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@@H](c3ccccc3)CC2)on1	1614703521	FHMRSTICSNFJHT-CQSZACIVSA-N	286.331	2.587	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)NC1CCCCC1	308378	FUAFLQVCCACKDD-UHFFFAOYSA-N	283.393	2.615	0	50	CFAA	
CN(C(=O)c1ccc2[nH]ccc2c1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529189728	WBYVBNBYUVIYCK-GEEKYZPCSA-N	298.386	2.789	0	50	CFAA	
C[C@H]1CN(C(=O)CCCc2cccs2)C[C@]1(O)C1CC1	219677469	JHRVALPWKUJCAS-BLLLJJGKSA-N	293.432	2.690	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(c1ncccc1C(=O)O)C2	1704298510	IJLMEYMVXZLZPQ-CZUORRHYSA-N	290.363	2.565	0	50	CFAA	
CCn1ccnc1-c1nccn1-c1ccc2ncn(C)c2c1	1772811993	DMSBSSAGSGUTBP-UHFFFAOYSA-N	292.346	2.642	0	50	CFAA	
O=C(c1ccc(Cn2cccn2)cc1)C1CCOCC1	1772813758	RZFFPVXAAYDQAQ-UHFFFAOYSA-N	270.332	2.541	0	50	CFAA	
CC(C)c1nc2cc(C(=O)NCc3ccon3)ccc2o1	14964159	ZFGUFAVPEVBQQZ-UHFFFAOYSA-N	285.303	2.869	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N1C[C@H](C)O[C@H](C)C1	15856229	GFBFSKAIJZGJMC-AOOOYVTPSA-N	283.755	2.598	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)Nc1ccccc1	16578658	XISAHGCWNYMUMO-UHFFFAOYSA-N	261.346	2.937	0	50	CFAA	
CCCO[C@H]1CCCN(c2ncnc3ccc(C)nc23)C1	1857678054	AQQSKHBKFHTJJV-ZDUSSCGKSA-N	286.379	2.729	0	50	CFAA	
Nc1ccc(I)c(C(F)(F)F)c1	2540123	ZPVVSYSGZZPGPH-UHFFFAOYSA-N	287.022	2.892	0	50	CFAA	in-vitro
C=CC(=O)N1CCC(n2c(C)nc3ccccc32)CC1	863971433	SZBIAOISBBBWEN-UHFFFAOYSA-N	269.348	2.694	0	50	CFAA	
CC1(CNC(=O)c2cnoc2C2CCOCC2)CCCC1	1875290613	SMJJCPLOEDAABY-UHFFFAOYSA-N	292.379	2.879	0	50	CFAA	
CSc1ccc(CN2CCCN(C)CC2)cc1	19536722	LUDUOUVWULFVST-UHFFFAOYSA-N	250.411	2.546	0	50	CFAA	
c1nc(Cc2nc([C@@H]3CCOC4(CCC4)C3)no2)cs1	897116241	BRUSFDIZJXBARV-SNVBAGLBSA-N	291.376	2.934	0	50	CFAA	
COC(C)(C)CC(=O)Nc1ccc(-c2nnco2)c(F)c1	1776000037	LWNSPRDKOWZMQU-UHFFFAOYSA-N	293.298	2.629	0	50	CFAA	
CN1CCC(CN[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)CC1	250554923	AXKZGZLKNZHFGQ-UHDSXZAQSA-N	262.441	2.743	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3c(c2)OCC3)c1	313520899	GDLPZKLROLFOAH-UHFFFAOYSA-N	254.285	2.916	0	50	CFAA	
COC(=O)c1ccc([C@H](C)N2CC[C@@H]3[C@@H](C2)C3(F)F)o1	328596050	POITZLWPEFUURS-IVZWLZJFSA-N	285.290	2.714	0	50	CFAA	
O=Cc1c(NCc2ccccn2)c2ccccc2oc1=O	2080385393	FDKQWFVFKHHVGX-UHFFFAOYSA-N	280.283	2.613	0	50	CFAA	
Cc1cc(NC(=O)C2C[C@H]3C[C@@H]3C2)c2[nH]cnc2c1	2325800077	NFLOHUYMTYMNTR-NXEZZACHSA-N	255.321	2.856	0	50	CFAA	
O=C1C[C@@H](n2cnc3ccccc32)C(=O)N1c1ccccc1	144530	NZADGEDIKTULNO-OAHLLOKOSA-N	291.310	2.541	0	50	CFAA	
COc1ccc(C(=O)SC2=NCCS2)cc1	167851	MXMFOQSQHFGSNC-UHFFFAOYSA-N	253.348	2.671	0	50	CFAA	
CCc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1	360330	JMAMKDRLJUPJBE-UHFFFAOYSA-N	290.388	2.509	0	50	CFAA	
CCn1nnnc1NCc1ccc(Cl)c(Cl)c1	360477	AYZNGWYFKOMVAU-UHFFFAOYSA-N	272.139	2.612	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)N1C[C@@H](C)O[C@H](C)C1	611235	UGFGURSOPNKFSA-NXEZZACHSA-N	298.770	2.990	0	50	CFAA	
CC1=C[C@@H](C)C(=O)N(C[C@@H](C)N2CCCC2)C(C)=C1	1721917	SJFGMTIVTZSZIV-UKRRQHHQSA-N	262.397	2.799	0	50	CFAA	
Cc1cccc(NC(=O)CSCc2cc(O)n[nH]2)c1C	2873785	TXTPACBBIZLEGV-UHFFFAOYSA-N	291.376	2.604	0	50	CFAA	
CC(=O)Oc1cccc(NC(=O)Cc2cccs2)c1	4520046	SRXCTJUWGFCXDA-UHFFFAOYSA-N	275.329	2.855	0	50	CFAA	
O=c1/c(=C\c2ccc(F)cc2)sc2nc3ccccc3n12	4696698	VYJRNWHJSCTPCB-NTEUORMPSA-N	296.326	2.596	0	50	CFAA	
CC(=O)Nc1cc(C)c(O)c(-c2nc3ncccc3o2)c1	4736813	DACMWTJXDMAPAT-UHFFFAOYSA-N	283.287	2.862	0	50	CFAA	
Brc1cccc(-c2nn3cnnc3s2)c1	4858264	XEZNXPYMTBLORN-UHFFFAOYSA-N	281.138	2.615	0	50	CFAA	
COc1ccc(CC(=O)Oc2ccc(F)cc2)cc1	6702047	OOOYDYVCMWWDDW-UHFFFAOYSA-N	260.264	2.982	0	50	CFAA	
CCn1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)n1	6730849	HOUZLOKSOGYJFL-UHFFFAOYSA-N	287.407	2.849	0	50	CFAA	
CCNCc1cc(Br)cc(OC)c1OCC	10474733	PUPRORURMDOSKS-UHFFFAOYSA-N	288.185	2.966	0	50	CFAA	
CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(C)=O	9159030	UCUKSCJWMKHHFN-UHFFFAOYSA-N	272.348	2.595	0	50	CFAA	
Cn1cncc1CN[C@@H]1CCCC[C@@H]1C(F)(F)F	112340495	XIKARMBRPOHWEB-WDEREUQCSA-N	261.291	2.631	0	50	CFAA	
O=C([C@@H]1CC[C@H]2CCCC[C@H]2C1)N1CC2(CCOC2)C1	341974117	UXYZQMVDFFZJHN-QLFBSQMISA-N	277.408	2.842	0	50	CFAA	
Nc1nc(-c2cccc(Cl)c2)c(C(=O)O)s1	62467273	XFPVAXTVCHULMN-UHFFFAOYSA-N	254.698	2.744	0	50	CFAA	
CCN(CC)S(=O)(=O)c1cc(C)c(Cl)cc1C	13939806	OPSUIHXJVSQUBJ-UHFFFAOYSA-N	275.801	2.987	0	50	CFAA	
Cc1cccc([C@H]2CCCN2C(=O)c2ccn(C)n2)c1	36619686	MMEXKYROYFJYID-OAHLLOKOSA-N	269.348	2.706	0	50	CFAA	
CC[C@H]1OC[C@@]2(COC(C)=O)C[C@H]1C(C)=C[C@@H]2C	504706735	BPXWTOJCYFGBKR-MHEUCROKSA-N	252.354	2.947	0	50	CFAA	biogenic
CC1(C)C[C@]2(C)OC(=O)N(N)[C@]2(C)c2ccccc21	1430477	ALZBBOODPCGPGA-LSDHHAIUSA-N	260.337	2.668	0	50	CFAA	
Cc1cccc(C2(C(=O)N[C@H]3CCN4CCCC[C@@H]34)CC2)c1	229394957	YBMDOAUFRURFGB-IRXDYDNUSA-N	298.430	2.770	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1	33994919	ZBRKMOHDGFGXLN-BQBZGAKWSA-N	259.088	2.897	0	50	CFAA	in-vitro
CCCCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccs1	5596548	AJRPBGRDGWLDOI-MFKMUULPSA-N	281.377	2.913	0	50	CFAA	
CN1CC[C@@H]2CCN(c3ccc4ccc(F)cc4n3)[C@H]2C1	252510651	BBTOBVZBLRCIPD-CJNGLKHVSA-N	285.366	2.904	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)cn2)C1	123327305	MJRLNGRMLRTESI-NXEZZACHSA-N	251.305	2.731	0	50	CFAA	
C[C@H]1CN(Cc2ccc(Cl)s2)C[C@@]2(CCOC2)O1	280320152	QHONYGWKIZFQGR-GXFFZTMASA-N	287.812	2.781	0	50	CFAA	
COc1cc(C)nc(N[C@H]2COc3c(C)cccc3C2)n1	357809820	CXAYVPHFGKKCKF-CYBMUJFWSA-N	285.347	2.518	0	50	CFAA	
CN(Cc1ccc(CCC(C)(C)O)cc1)Cc1cc[nH]n1	72479682	YKGBQPVWUSMBGV-UHFFFAOYSA-N	287.407	2.745	0	50	CFAA	
Cc1cccc(NC(=O)N2CC[C@@H](CN3CCCC3)C2)c1	153235068	IACFYRFPDASJMH-HNNXBMFYSA-N	287.407	2.945	0	50	CFAA	
Cc1nc[nH]c1CSCCNc1ccc2cc[nH]c2n1	72124050	DJLSTAZGYLYGOB-UHFFFAOYSA-N	287.392	2.940	0	50	CFAA	
CCCO[C@@H]1CCCN(c2cc(CC)nc3ccnn23)C1	72126426	KXYJCOMURBFTMC-CQSZACIVSA-N	288.395	2.687	0	50	CFAA	
COCCN(Cc1occc1C)Cc1c(C)nn(C)c1C	453618358	SMOOWGVGTUKXLC-UHFFFAOYSA-N	291.395	2.587	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	225277709	KWJJDMUUDCCYMA-PWNZVWSESA-N	259.349	2.759	0	50	CFAA	
CC(C)(C)c1cc(NS(=O)(=O)c2ccccc2)on1	175651321	YMNJPXUEGKWWFI-UHFFFAOYSA-N	280.349	2.773	0	50	CFAA	
COc1ccc(-c2[nH]nc3ncccc23)c(-n2cccn2)c1	426465142	ISYAPBQVJXETJA-UHFFFAOYSA-N	291.314	2.819	0	50	CFAA	
CSCCCNC(=O)c1cccc([C@H]2CCCNC2)c1	95387968	RIPGJBCMHBJFKW-HNNXBMFYSA-N	292.448	2.637	0	50	CFAA	
CCc1nnc(NCc2c(F)ccc(OC)c2F)o1	95354351	VLJJKHCTSPVDQW-UHFFFAOYSA-N	269.251	2.531	0	50	CFAA	
c1ncn(Cc2nc(C3CCC3)n(C3CCCCC3)n2)n1	91907754	MEHWOYGQADXOSM-UHFFFAOYSA-N	286.383	2.691	0	50	CFAA	
CCCn1c(Br)nc2cc(C(=O)OC)ccc21	145884248	UNBVXRMUXUWLQL-UHFFFAOYSA-N	297.152	2.995	0	50	CFAA	
COc1ncccc1C(=O)Nc1cc(C(F)(F)F)ccn1	180556242	VGLIUKZSVSJZID-UHFFFAOYSA-N	297.236	2.756	0	50	CFAA	
Cc1occc1C(=O)N(C)Cc1cc(C(C)C)no1	244718773	LQNMXQHIUJWATQ-UHFFFAOYSA-N	262.309	2.972	0	50	CFAA	
Cc1ccc(CC2(NC(=O)c3nc(C)c[nH]3)CC2)cc1	252486622	HMRZIOWFXQEUMN-UHFFFAOYSA-N	269.348	2.532	0	50	CFAA	
O=C(C1CCCC1)N1CCC(N[C@@H]2CCCSC2)CC1	534634219	RXSUESSUKIAEMN-OAHLLOKOSA-N	296.480	2.653	0	50	CFAA	
NCc1c(F)cc(Br)cc1Br	263625267	YEZSMJPBOFEURS-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
Cc1cc(NC(=O)c2ccc[nH]2)ccc1N1CCCC1=O	828264851	GSTMBBBRHVTVJC-UHFFFAOYSA-N	283.331	2.702	0	50	CFAA	
Cc1ccccc1-n1cc(CNC(=O)[C@H]2CC2(C)C)cn1	827693831	STLZWEIJWPWPJC-CQSZACIVSA-N	283.375	2.843	0	50	CFAA	
C[C@@H](C(=O)N(C)Cc1cnc2ccccc2c1)N1CCCC1	584891174	AHCSPOIYQOWFBK-AWEZNQCLSA-N	297.402	2.678	0	50	CFAA	
CSc1cccc(CN(C(C)C)S(C)(=O)=O)c1	664074126	OURISSHVKOEXSI-UHFFFAOYSA-N	273.423	2.579	0	50	CFAA	
Cc1nc([C@@H]2CCCNC2)n(-c2cccc(C)c2C)n1	825292223	YAZLQCHQYIBKOA-CQSZACIVSA-N	270.380	2.660	0	50	CFAA	
COc1c(F)cccc1C(=O)N(C)Cc1ccnc(C)c1	584896993	RDIAIEHEGQVRFC-UHFFFAOYSA-N	288.322	2.810	0	50	CFAA	
Cc1csc(CN(C)Cc2n[nH]c(C)c2Cl)n1	670458828	AXLWWMJKEBISNV-UHFFFAOYSA-N	270.789	2.768	0	50	CFAA	
CNC(=O)c1cccnc1N1CCC(c2ccccc2)CC1	301363275	MRLLBPJSZKLWDM-UHFFFAOYSA-N	295.386	2.825	0	50	CFAA	
COC1CCN(c2cc(SC)nc(SC)n2)CC1	408524143	QOKDHWZXSIVQNV-UHFFFAOYSA-N	285.438	2.536	0	50	CFAA	
Cc1nn(C)cc1CN1CCC[C@@H]1c1nc2c([nH]1)CCCC2	275475185	HYTJHPBMVRKZLJ-MRXNPFEDSA-N	299.422	2.668	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCC1=CCCCC1	169693998	MFNHOXMUXZEVAG-BYNSBNAKSA-N	289.375	2.516	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CN(C)C1CCS(=O)CC1	170604356	IXDURIQYAZEGOS-YOFIQYCBSA-N	269.454	2.822	0	50	CFAA	
C[C@@H]1OCCC[C@H]1C(=O)Nc1cc(C2CCCC2)nn1C	190116891	DPWSRHUDVXXNMF-WCQYABFASA-N	291.395	2.831	0	50	CFAA	
CC[C@@H](OC1CCCCC1)C(=O)Nc1nccc(C)n1	194670561	AYBOFUIRKJNZIB-CYBMUJFWSA-N	277.368	2.851	0	50	CFAA	
Cc1ncc(NC(=O)c2cc(C3CC3)[nH]n2)c(C2CC2)n1	583612917	DQRXTIWMLSNDTQ-UHFFFAOYSA-N	283.335	2.515	0	50	CFAA	
CC(C)Oc1ccc([C@@H](C(=O)O)N2CCCC2)cc1	37742913	YTMJIIMYHLZQJD-AWEZNQCLSA-N	263.337	2.695	0	50	CFAA	
CCn1nnc(C)c1CNC(=O)[C@H]1C[C@H](C)CC(C)(C)C1	585123799	SCQPJGLIZKADHN-AAEUAGOBSA-N	292.427	2.685	0	50	CFAA	
CN1C(=O)N[C@H]2C[C@@]1(C)Oc1cccc(Br)c12	1615612648	JMAHAYCIYLQKQO-QPUJVOFHSA-N	297.152	2.644	0	50	CFAA	
CC1=CCCC(C)(C)[C@@H]1/C=C/[C@H](C)NCC1(CO)COC1	1616037810	HAGFDVMONKWVRH-APPUJDCNSA-N	293.451	2.912	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCCc2ccccn2)n1	1529139717	QOFMZRNZBGYKDO-AWEZNQCLSA-N	272.396	2.506	0	50	CFAA	
CC(C)c1ncc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)cn1	1529197121	KZAWWYGGGMABOA-GEEKYZPCSA-N	289.423	2.581	0	50	CFAA	
Cc1nc(N[C@H](CO)CC(C)C)ccc1Br	230078528	BJWDSQYBUOHUOE-JTQLQIEISA-N	287.201	2.971	0	50	CFAA	
Cc1cncc(N(C)C[C@H]2CCN(c3ccccc3)C2)n1	1704309883	SXFUTNSTCDDNFF-OAHLLOKOSA-N	282.391	2.748	0	50	CFAA	
Nc1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl	5048235	ZXDUBUVCNBHUHO-UHFFFAOYSA-N	282.752	2.723	0	50	CFAA	
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C	5884222	IFMZATDUJLWNNH-INIZCTEOSA-N	297.354	2.509	0	50	CFAA	
CC(C)c1ccccc1OCC(=O)Nc1ccon1	12383138	WVZLDBXAKCHPFP-UHFFFAOYSA-N	260.293	2.816	0	50	CFAA	
CCNCCOc1ccc(Br)cc1C	16527175	UAEJUNAWRZMBKV-UHFFFAOYSA-N	258.159	2.746	0	50	CFAA	
Cc1nocc1CNCc1cnc(C)n1-c1ccccc1	397920532	NGBDDBXBQQWXKG-UHFFFAOYSA-N	282.347	2.767	0	50	CFAA	
COc1cc2c(cnn2C(=O)OC(C)(C)C)nc1Cl	1857775468	PQNDIMUAHOCPSB-UHFFFAOYSA-N	283.715	2.877	0	50	CFAA	
C=CC(=O)N1CCN([C@@H](c2ccccc2)C(F)(F)F)CC1	888102297	KLDCZKUXMKCOTK-AWEZNQCLSA-N	298.308	2.620	0	50	CFAA	
CCN1CCN(Cc2c(F)cccc2Cl)CC1	19634638	ODJUAKKLJZXSBW-UHFFFAOYSA-N	256.752	2.617	0	50	CFAA	
C=CC(=O)Nc1cc(-c2ccncc2)ccc1OC	1776005599	LCWOJXWZSVGWBF-UHFFFAOYSA-N	254.289	2.882	0	50	CFAA	
CNCc1cc(-c2ccccc2CO)ccc1OC	67757100	YSSKIBVQORLJRI-UHFFFAOYSA-N	257.333	2.574	0	50	CFAA	
CC(C)c1cc(N[C@@H]2COC3(CCCC3)C2)nc(N)n1	95365458	FCXBEPWTYFCSMD-NSHDSACASA-N	276.384	2.696	0	50	CFAA	
C[C@H](NC[C@H]1CN(C)C(=O)O1)c1cccc2ccccc12	497304659	HRXCATVWCFSQSE-JSGCOSHPSA-N	284.359	2.941	0	50	CFAA	
CC(C)n1cnc(CNC(=O)c2ccc(Cl)c(O)c2)c1	2325786692	RZSCCYPYFOHQFR-UHFFFAOYSA-N	293.754	2.753	0	50	CFAA	
CO[C@@H]1CC[C@@H]1Cc1nc(C)nn1-c1ccc(F)cc1	2325849165	HYACFACXPOJGAS-BXUZGUMPSA-N	275.327	2.682	0	50	CFAA	
CCOC(=O)Nc1ccc(NC(=O)OCC)cc1	139391	OVTZQFJKYDXBAJ-UHFFFAOYSA-N	252.270	2.823	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1	308473	VPDNQDVSJBCXHF-MFKMUULPSA-N	271.357	2.683	0	50	CFAA	
Cc1nc2nc(Cc3ccccc3)nn2c(C)c1Cl	529211	OKGVGRYXFRKRAP-UHFFFAOYSA-N	272.739	2.985	0	50	CFAA	
CSc1ccc(S(=O)(=O)NC2CCCC2)cc1	571630	YPRCDIAWQXUOFV-UHFFFAOYSA-N	271.407	2.629	0	50	CFAA	
CCCCOCCCNC(=O)c1cccc(OC)c1	2739642	DNUANOHDQQNOSO-UHFFFAOYSA-N	265.353	2.632	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccoc2C)cc1OC	2774362	GDCIBSMHRHIESY-UHFFFAOYSA-N	289.331	2.578	0	50	CFAA	
Cc1cccc(C)c1OCCOCCN1CCCC1	2894402	RRGWPVWFWKTMKE-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
O=C1N(Cc2ccccc2)c2ccccc2C12OCCCO2	3121082	XZCYUKRBWHVKKW-UHFFFAOYSA-N	295.338	2.823	0	50	CFAA	
Cc1nnc(SCc2cn3ccccc3n2)s1	6700542	BTTCUHNJOZOKEO-UHFFFAOYSA-N	262.363	2.787	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C)c1	6726495	IEOPYOFYZSLLQY-QWHCGFSZSA-N	291.347	2.833	0	50	CFAA	
C[C@@H](NC(=O)c1cccc(Cl)c1)[C@@H]1CCCO1	6727007	XFDRJRNXYMHZIH-SKDRFNHKSA-N	253.729	2.637	0	50	CFAA	
COc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1	100712022	JFCKYJQOYSMAFH-UHFFFAOYSA-N	288.274	2.996	0	50	CFAA	
CC[C@@H](C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O	8992466	YCXJWZMMTSVQPW-RISCZKNCSA-N	290.363	2.648	0	50	CFAA	
Cc1cnc(C[S@@](=O)c2cccc(Cl)c2)cn1	225630309	QHROSROQTCNLHS-QGZVFWFLSA-N	266.753	2.746	0	50	CFAA	
c1cc2c(cc1-c1n[nH]cc1CN1C[C@H]3CC[C@H]1C3)OCO2	101024681	CKDISEJECPOKAC-FZMZJTMJSA-N	297.358	2.790	0	50	CFAA	
CCN1CCN(CCOc2cccc3ccccc23)CC1	20322955	NWPMWBFDPSIQKB-UHFFFAOYSA-N	284.403	2.856	0	50	CFAA	
CC(=O)Nc1cc(C(=O)NC2CCCC2)ccc1Cl	65365474	QVDJOKIFTWNCCU-UHFFFAOYSA-N	280.755	2.971	0	50	CFAA	
Cc1ccc(C(C)(C)C)c(OCCN2CCN(C)CC2)c1	20118275	DDZPSNRGLLNJBP-UHFFFAOYSA-N	290.451	2.919	0	50	CFAA	
COc1ccc(OC)c([C@@H]2CCN(C3CCOCC3)C2)c1	65457484	NIPCJJQCNQRGOI-CYBMUJFWSA-N	291.391	2.672	0	50	CFAA	
C[C@H](Cc1ccccn1)N(C)C(=O)c1ccc2[nH]cnc2c1	67849887	IPGVEPFOFZIMMD-GFCCVEGCSA-N	294.358	2.661	0	50	CFAA	
CC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1	20321439	OKDNRCFKXIJXNH-UHFFFAOYSA-N	278.258	2.524	0	50	CFAA	
Cc1nc(C)n(CCCN[C@H](C)CCc2ccccc2)n1	65372773	VUAWZRSXCLHNLL-CQSZACIVSA-N	286.423	2.896	0	50	CFAA	
Cc1ccccc1-c1noc(CCn2ccnc2C)n1	20861454	XDNBCOUJONMHCP-UHFFFAOYSA-N	268.320	2.793	0	50	CFAA	
CN(C)c1nc(-c2ccc(CO)cc2)cc(C(F)(F)F)n1	32593230	ZRVQULDURWORIM-UHFFFAOYSA-N	297.280	2.721	0	50	CFAA	
CC(C)CC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1	4053756	HRZMRHLNPUWMPX-UHFFFAOYSA-N	299.374	2.611	0	50	CFAA	
Fc1cccc(NCc2nnc3n2CCCCC3)c1	4343303	KCMCWKVVYPPGFR-UHFFFAOYSA-N	260.316	2.756	0	50	CFAA	
CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C	151245390	GGMDAFMMMQFRMI-UHFFFAOYSA-N	257.337	2.632	0	50	CFAA	
Cc1ccc(CN2CCN(CC(C)C)[C@H](CCO)C2)cc1	39478327	QZUZILAQYPEBEU-GOSISDBHSA-N	290.451	2.520	0	50	CFAA	
CCn1cnnc1NC(=O)C[C@@H]1CCCCC1(C)C	330638359	OQMVAECXHWUVDE-NSHDSACASA-N	264.373	2.843	0	50	CFAA	
C[C@H](NC(=O)N[C@@H]1CCCc2ccccc21)c1ccn(C)n1	334715196	RYOLLYWBWWVDGV-BLLLJJGKSA-N	298.390	2.858	0	50	CFAA	
CCc1cc(NCCC[C@@H]2CCOC2)n2nccc2n1	72479455	WUWLWLGAPLYNFQ-GFCCVEGCSA-N	274.368	2.520	0	50	CFAA	
Fc1ccc([C@H]2COCCN2Cc2ccncc2F)cc1	336228071	JUDXFAJKUQYHCW-MRXNPFEDSA-N	290.313	2.933	0	50	CFAA	
CC[C@@H](Cn1ccnc1)n1cnc2cc(C)ccc2c1=O	32593256	SCTQRKCXHIUNHS-ZDUSSCGKSA-N	282.347	2.553	0	50	CFAA	
CCOc1cc(N2CCO[C@@H](c3cccs3)C2)ncn1	127190349	STFHHIZBRHCNFY-LLVKDONJSA-N	291.376	2.515	0	50	CFAA	
COc1ccc(C(=O)NCCc2nc(C(C)C)cs2)o1	217046265	RAHKFUIVVPAUTI-UHFFFAOYSA-N	294.376	2.841	0	50	CFAA	
CN(Cc1cc(C2CC2)n[nH]1)Cc1ccccc1C(=O)O	216463415	XVRGDHMQTHCVPH-UHFFFAOYSA-N	285.347	2.617	0	50	CFAA	
CC1(C)C[C@H](CN2CC(c3ccncc3)C2)CCO1	72143151	QSMQDZZVWFHQPK-CYBMUJFWSA-N	260.381	2.686	0	50	CFAA	
CSCCC(=O)NCCc1nc2ccccc2s1	222397853	IJJXTYSUIICPNU-UHFFFAOYSA-N	280.418	2.708	0	50	CFAA	
COc1ccc(C2(NC(=O)[C@H]3C[C@@H]3C3CC3)CC2)cc1	340139478	TVZKXYQZCYSLLG-CABCVRRESA-N	271.360	2.847	0	50	CFAA	
O=C(Cc1nc2ccccc2[nH]1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	426598823	FPSYNOKSGWHSNH-KPWCQOOUSA-N	295.386	2.610	0	50	CFAA	
Cc1ccc(CN2CC[C@H](C)[C@@H](n3ccnc3)C2)nc1	335849709	OUZCXDXBGQQGQH-HOCLYGCPSA-N	270.380	2.670	0	50	CFAA	
CC[C@@H](C)CCNC(=O)N1CC(n2nc(C)cc2C)C1	426526326	XZBGMDVYNMPGHB-LLVKDONJSA-N	278.400	2.502	0	50	CFAA	
Cc1nnc2ncc(-c3ccccc3OC(F)(F)F)cn12	426489498	FYPYWJHXCBBANR-UHFFFAOYSA-N	294.236	2.998	0	50	CFAA	
NC1(CNC(=O)c2cc3ccccc3s2)CCC1	230064442	DQUMNEAXSOHQPO-UHFFFAOYSA-N	260.362	2.513	0	50	CFAA	
CCCC1(NC(=O)[C@@H](c2ccc(F)cc2)N(C)C)CC1	95378649	GIOSHLXFQFPZIE-CQSZACIVSA-N	278.371	2.877	0	50	CFAA	
O=C(Cc1ccccc1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1	245231491	DQNAQBKFOYXNKF-OKZBNKHCSA-N	298.430	2.562	0	50	CFAA	
Cc1cc(NC(=O)c2ccn(C(C)C)n2)cn2ccnc12	293869138	JZMGJMNHFADJPY-UHFFFAOYSA-N	283.335	2.672	0	50	CFAA	
Cc1noc(NCc2ccc(OC[C@H]3CCCO3)cc2)n1	181519597	OTMWHYWRMZRIGL-CQSZACIVSA-N	289.335	2.548	0	50	CFAA	
CCCc1nnc(N2CCCC3(CCNCC3)CC2)s1	534666911	LEBULFZKAQJUEI-UHFFFAOYSA-N	294.468	2.851	0	50	CFAA	
Cc1ccc(O)cc1C(=O)N1CCCC2(CCOCC2)C1	299800784	VOAOWOITWRJPGY-UHFFFAOYSA-N	289.375	2.733	0	50	CFAA	
CC(C)n1cnnc1CCNC(=O)c1sccc1Cl	584899195	LKRJSUIDJCSHJV-UHFFFAOYSA-N	298.799	2.546	0	50	CFAA	
Cc1cccc2nc(CN(C)[C@H]3CCSC3)[nH]c12	670441771	LYEOYUHBHJFJOU-NSHDSACASA-N	261.394	2.809	0	50	CFAA	
CC[C@@H](NC(=O)Cc1ccccn1)c1nc(C)c(C)s1	670463555	QJKSXNNADJQEAS-CYBMUJFWSA-N	289.404	2.965	0	50	CFAA	
O=C(NC[C@H]1COc2ccccc2C1)[C@H]1C[C@H]2CC[C@H]1C2	685939794	KZCTYQUYCIDOGG-YXWQFLTLSA-N	285.387	2.790	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CCCC(=O)C2)C1	85345228	ZNJZBFPPQUKOBV-CQSZACIVSA-N	253.342	2.757	0	50	CFAA	in-vitro
CCCN(C)C(=O)N1CC(C)(C)[C@@H]1c1ccncc1	1463748952	RAZSUOKEGQLHKI-ZDUSSCGKSA-N	261.369	2.926	0	50	CFAA	
Cn1cc([C@H]2OCCC[C@@H]2NC/C=C/c2ccccc2)cn1	275500484	JOLJQYXMEMWLOJ-MXDAGHGGSA-N	297.402	2.943	0	50	CFAA	
COc1cncc(NC(=O)OC(C)(C)C)c1[Si](C)(C)C	169794054	FVEQUJHTDPTPMT-UHFFFAOYSA-N	296.443	2.982	0	50	CFAA	in-vitro
Cc1cc(C)c(C(=O)Nc2cc(C(=O)O)ccc2F)[nH]1	170066589	HGSJEHPHBZIEBK-UHFFFAOYSA-N	276.267	2.721	0	50	CFAA	
c1ccc(-c2ncc(Cn3cc(C4CC4)nn3)cn2)cc1	634552929	YMILWKSESBRGKD-UHFFFAOYSA-N	277.331	2.661	0	50	CFAA	
Cc1nc(C[C@H]2CCCN(c3ccncc3C)C2)no1	191980470	LUKOSKUDLKAHIR-CYBMUJFWSA-N	272.352	2.541	0	50	CFAA	
CC(C)CO[C@@H](C)C(=O)Nc1cc2cc[nH]c2cn1	585090779	HSENPBHTJYZZCU-JTQLQIEISA-N	261.325	2.563	0	50	CFAA	
C=CC(=O)N1CCC(c2noc3cc(F)ccc23)CC1	585141448	UWGFCTZUCVODDF-UHFFFAOYSA-N	274.295	2.859	0	50	CFAA	
Cc1nc2c([nH]1)C[C@@H](C(=O)N[C@@H](C)c1cccs1)CC2	585655734	UCECXJRMBUVCAE-ONGXEEELSA-N	289.404	2.762	0	50	CFAA	
COc1ccc(C[C@@H](C)NCCN2CCCCC2)cc1	96876701	GAAJICBIRXYVSG-OAHLLOKOSA-N	276.424	2.702	0	50	CFAA	
O=S(=O)(CCCCF)Nc1cc2ccccc2cn1	1615587489	FANWANKQJHWRCW-UHFFFAOYSA-N	282.340	2.726	0	50	CFAA	
Cc1cnc(N2CCC[C@H]2CCc2ccccn2)nc1	1616032278	SQUNZQKWLIDZDV-HNNXBMFYSA-N	268.364	2.782	0	50	CFAA	
NC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1	577918	VJYUBUTXWMUQFP-UHFFFAOYSA-N	286.356	2.516	0	50	CFAA	
Cc1cccnc1CN(C)c1ncc(C(C)C)cn1	1506398695	QYJYZCCXQRWZSS-UHFFFAOYSA-N	256.353	2.940	0	50	CFAA	
COC(=O)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1	202862313	XCWMIUDKARCVOU-UHFFFAOYSA-N	291.347	2.808	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2ncccc2C)c1C	1529095219	ORJCAMHVVHTIGW-UHFFFAOYSA-N	272.352	2.866	0	50	CFAA	
COc1ccc(-c2nc(C(=O)O)cs2)cc1OC	1385505	PGSGSXVGWCROPO-UHFFFAOYSA-N	265.290	2.526	0	50	CFAA	in-vitro
Oc1ccccc1-c1cc(N2CCCCC2)ncn1	110348705	LHYJCNOMXYKGKY-UHFFFAOYSA-N	255.321	2.840	0	50	CFAA	
CSCCC(=O)Nc1cc(C)nn1[C@H](C)C1CC1	1529100781	ZJUNREASRJMWNH-SNVBAGLBSA-N	267.398	2.854	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O	224023679	HDCWAIPALFHOGV-UTUOFQBUSA-N	293.329	2.871	0	50	CFAA	
O=C(c1ccnc(Cl)c1)c1c[nH]c2ccncc12	223521559	BRDWGLMCDKEGEN-UHFFFAOYSA-N	257.680	2.842	0	50	CFAA	
O=C(Nc1ccccc1)N1CCC[C@]2(CCC[C@H]2O)C1	1704338845	HKUXRLKXKVBOEO-GDBMZVCRSA-N	274.364	2.846	0	50	CFAA	
Cc1nc(NCc2cc(Br)cs2)n(C)n1	162430000	JVKMXUNGJQHHTG-UHFFFAOYSA-N	287.186	2.560	0	50	CFAA	
COc1ccc(C)cc1NC(=O)Cn1cnc2ccccc21	5198884	GSUAROYPSLRKHX-UHFFFAOYSA-N	295.342	2.992	0	50	CFAA	
CCCC(=O)Nc1cccc(C(=O)N[C@H](C)CC)c1	12404193	FGYJFPTXAQHSQI-LLVKDONJSA-N	262.353	2.954	0	50	CFAA	
COc1ccc(OCc2ccccc2)c(C(=O)O)c1	13086335	VRLHUTPCEBIETH-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	
Oc1ccccc1-c1nnc(S)n1Cc1ccccc1	13130132	IUHGQACRBIWIRB-UHFFFAOYSA-N	283.356	2.988	0	50	CFAA	
FC(F)(F)[C@@H]1C[C@@H](c2cccs2)Nc2ncnn21	13130963	QTSQGBZGPXVIEG-XPUUQOCRSA-N	274.271	3.000	0	50	CFAA	
O=C1/C(=C/c2ccc(O)cc2)NC(=S)N1c1ccccc1	16790870	HLSAHSRVISSLCI-UVTDQMKNSA-N	296.351	2.654	0	50	CFAA	
Clc1ccsc1-c1nc(-c2cnccn2)no1	19113810	RNQCVXCGGASCCK-UHFFFAOYSA-N	264.697	2.909	0	50	CFAA	
Cc1cccc(OCCCCCN2CCOCC2)c1	19595533	FUGRMCXXHCFXEH-UHFFFAOYSA-N	263.381	2.876	0	50	CFAA	
Cc1cc(C)c(C)c(OCCCN2CCOCC2)c1	19607336	UOIDVXCONWRMBB-UHFFFAOYSA-N	263.381	2.713	0	50	CFAA	
CC(C)(C)OC(=O)c1cc(N)cc(Br)c1	166165560	QPIAGNOKDVASQZ-UHFFFAOYSA-N	272.142	2.987	0	50	CFAA	
CC(C)(CN[C@@H]1C[C@H](c2ccccc2)C1(C)C)C(N)=O	123684382	GUZJPRLXYBUSRJ-ZIAGYGMSSA-N	274.408	2.670	0	50	CFAA	
Cn1ccc2c(-c3ccc([C@@H]4CNC(=O)C4)cc3)ccnc21	1875246829	BHSSXGLBHBPNGH-AWEZNQCLSA-N	291.354	2.844	0	50	CFAA	
Cc1sc2ncn(CC(=O)c3ccccc3)c(=O)c2c1C	1980244	FHDGKFJWRRXLDY-UHFFFAOYSA-N	298.367	2.958	0	50	CFAA	
Nc1ncnc(N2CCc3c(F)cc(F)cc3C2)c1Cl	225481969	QKHVIXIKCWBCDM-UHFFFAOYSA-N	296.708	2.553	0	50	CFAA	
O=C(Nc1cccnc1)[C@@H]1[C@H]2Cc3ccccc3[C@@H]21	623365164	HDNOVOGVAORXBW-SOUVJXGZSA-N	250.301	2.606	0	50	CFAA	
Cc1cn(C)nc1C(=O)N[C@H]1CCc2c(Cl)cccc21	334562109	USQGTWZMEQHUQI-ZDUSSCGKSA-N	289.766	2.799	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cc3cccnc3[nH]2)CC1(F)F	334805107	PHZHJMRWTJAUPQ-SECBINFHSA-N	279.290	2.680	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCC[C@H]1C(=O)O	238856622	WPCKPUAXLIGPHK-MRVWCRGKSA-N	287.359	2.855	0	50	CFAA	in-vitro
CCN(C)c1ccc(CNCc2cccc3c2OCO3)cn1	252492224	MFYXAMARGJYFIF-UHFFFAOYSA-N	299.374	2.556	0	50	CFAA	
CSC1CC(NC[C@@H](CCO)c2ccccc2)C1	863984569	WKICLCTVNVVOQT-WLYUNCDWSA-N	265.422	2.636	0	50	CFAA	
Cn1cncc1CNC(=O)N1CCC[C@H](C2CCCC2)C1	1875277262	OKAIJTOQWLRJMT-AWEZNQCLSA-N	290.411	2.532	0	50	CFAA	
COc1cccc([C@@H]2C[C@H]2C(=O)Nc2ccnn2C2CC2)c1	889684003	QLUZZMJHVKJJAS-LSDHHAIUSA-N	297.358	2.969	0	50	CFAA	
COC[C@@H]1CCCCN1Cc1cc(F)ccc1F	449761647	ZOGJBPBMFNNIJC-ZDUSSCGKSA-N	255.308	2.966	0	50	CFAA	
Cc1c(C(=O)Nc2ncc(C3CC3)s2)nnn1C(C)C	2325751833	MYKDVDHXMOSKAM-UHFFFAOYSA-N	291.380	2.754	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@H](CC(=O)O)C2)C1	953109466	ZOVJCKZYGYSXJQ-IAQYHMDHSA-N	283.368	2.888	0	50	CFAA	
O=C(COC(=O)c1ccco1)c1ccc(Cl)cc1	73006	AZJVMSBWQNRWEV-UHFFFAOYSA-N	264.664	2.973	0	50	CFAA	
Cc1cc(N2CCOCC2)c2c(N)cc(C)c(C)c2n1	183365	SIQHNHPZWHBACW-UHFFFAOYSA-N	271.364	2.579	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccc(C)cc2)CC1	292303	XUIWOGRVUHIEST-UHFFFAOYSA-N	261.365	2.770	0	50	CFAA	
CC(=O)OC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C	459181	UVBZFDCLNGBKMT-UHFFFAOYSA-N	286.283	2.868	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cn1	468869	QDGIOQJMDYULKV-UHFFFAOYSA-N	280.686	2.892	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1Cl	580932	HAFJOHUWXNZTRC-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
CC(C)COc1ccc(C(=O)Nc2nncs2)cc1	618394	ARZOXMJEWXEZLV-UHFFFAOYSA-N	277.349	2.825	0	50	CFAA	
O=C(O)c1cc(NC(=O)C2CCCCC2)cc(C(=O)O)c1	4671849	MXCITMQZMCAMPZ-UHFFFAOYSA-N	291.303	2.602	0	50	CFAA	
CCc1ccc([C@H]2N=C(N)Nc3nc4ccccc4n32)cc1	4741622	NECLLPGGFZTLRT-HNNXBMFYSA-N	291.358	2.886	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C	4824818	WDGOQMYGRVCEDO-STQMWFEESA-N	273.332	2.909	0	50	CFAA	
COc1ccc([C@@H]2OC(=O)C=C2Br)cc1	6170541	ZBZWVGNHJHDIEH-NSHDSACASA-N	269.094	2.572	0	50	CFAA	
COc1ccc2nc(C(Cl)(Cl)Cl)[nH]c(=O)c2c1	6493636	LJWRLRWWHCGRQB-UHFFFAOYSA-N	293.537	2.758	0	50	CFAA	
CCOc1ccccc1C(=O)N[C@@H](C)c1ccncc1	6700102	MVTGGJASUITVII-LBPRGKRZSA-N	270.332	2.971	0	50	CFAA	
CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1C	6747307	YQVMEUNVDHCIAA-UHFFFAOYSA-N	282.192	2.990	0	50	CFAA	
CC(C)CN(CC(C)C)CN1C(=O)c2ccccc2C1=O	54201863	IJWSDYJCAYOQTF-UHFFFAOYSA-N	288.391	2.854	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)NC[C@@H]1CCCOC1	55922227	HIKAVJAOFCBGFJ-AWEZNQCLSA-N	299.370	2.761	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1CC(=O)O	138723436	LDTVIHUFYGJESN-NXEZZACHSA-N	257.330	2.545	0	50	CFAA	
Nc1cncc(-c2ccc(-c3ccc(F)cc3)nn2)c1	215303979	VQGPBTGMHPKUDR-UHFFFAOYSA-N	266.279	2.927	0	50	CFAA	
C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3C)c2C(N)=O)C1	229495642	NFQYZDRZYAIIDY-NQMVMOMDSA-N	292.404	2.566	0	50	CFAA	
CN1CCC[C@H](CCNC(=O)c2cc3ccccc3cn2)C1	67587837	RZJPSVIVIMBQRV-CQSZACIVSA-N	297.402	2.697	0	50	CFAA	
O=C(Nc1ncccc1Cl)c1ccc2c(c1)OCO2	1200719	LUVYUIHIASWNFN-UHFFFAOYSA-N	276.679	2.716	0	50	CFAA	
Cc1ccccc1CC[C@H]1CCCN(CCOCCO)C1	72174146	YNKDPVZXAKANAB-QGZVFWFLSA-N	291.435	2.649	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(NCC[C@@H]3CCOC3)n2n1	72462669	CFAYCCHNLYBQQK-CYBMUJFWSA-N	288.395	3.000	0	50	CFAA	
O=C(NCC1(c2cccc(F)c2)CC1)N1CCCC1	153162550	LDWYAEKFYKQLBB-UHFFFAOYSA-N	262.328	2.663	0	50	CFAA	
CCOC(=O)c1cc(I)ccc1C	39951603	KIXOYKIVPNXTDY-UHFFFAOYSA-N	290.100	2.776	0	50	CFAA	
O=C(CCn1ccc2ccc(F)cc21)Nc1nncs1	36366814	RIIFSHMNMZVGMT-UHFFFAOYSA-N	290.323	2.661	0	50	CFAA	
COC[C@H]1CCCCN(C(=O)N(C)C2CCCC2)C1	242324404	ZBAYTXGPWOBMFP-ZDUSSCGKSA-N	268.401	2.729	0	50	CFAA	
CN(Cc1cnccn1)Cc1c(Cl)cncc1Cl	216033920	XREBFBUDNVCJFG-UHFFFAOYSA-N	283.162	2.810	0	50	CFAA	
CC(C)c1nnc2ccc(N(C)Cc3ccccc3)nn12	32090903	XDNQRHZUQJAVOX-UHFFFAOYSA-N	281.363	2.884	0	50	CFAA	
Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)nn1	32586955	BNKHMVRSSCWVLR-UHFFFAOYSA-N	267.332	2.688	0	50	CFAA	
O=c1ccccn1/C(=C/C(F)(F)F)C(F)(F)F	71786998	JDVKGTSOVMEYJE-AATRIKPKSA-N	257.133	2.814	0	50	CFAA	
Cn1cc([C@H]2CCCN2C(=O)c2cc[nH]c2C2CC2)cn1	335973665	PTQNEUBKGRUDER-CQSZACIVSA-N	284.363	2.603	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@H]2CCCO2)cc1Cl	48207818	GRMNMSQZQSXGGX-GFCCVEGCSA-N	268.744	2.524	0	50	CFAA	
O[C@H](CN1CC[C@@H](CNc2ccccn2)C1)c1ccccc1	222198278	JNOIPYNYOJXYSP-DOTOQJQBSA-N	297.402	2.549	0	50	CFAA	
COCc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)n[nH]1	426436561	OABKWCBUEPBNIO-GFCCVEGCSA-N	286.379	2.775	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1C(=O)O	145227458	DKYNPOSKMRUQJI-SECBINFHSA-N	265.309	2.971	0	50	CFAA	
COc1cc(F)ccc1-c1c(N2CCCC2)cnnc1O	426646975	FTQBLJZUUFQTRJ-UHFFFAOYSA-N	289.310	2.597	0	50	CFAA	
c1ccc(COCCCc2nc([C@H]3CCOC3)no2)cc1	96149311	CMGCWRGTQRNGTO-AWEZNQCLSA-N	288.347	2.723	0	50	CFAA	
O=C(Nc1ccc2ncsc2c1)N[C@@H]1CCSC1	96139873	SZJVEPCWWZRGQV-SECBINFHSA-N	279.390	2.923	0	50	CFAA	
COC(=O)c1ccc(Br)nc1C(F)(F)F	238380854	CLDWYJSYLHPUHV-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
CNC(=O)c1ccc(-c2ccc(NC(=O)N(C)C)cc2)cc1	96141820	PDOQSSKCBUZHKF-UHFFFAOYSA-N	297.358	2.807	0	50	CFAA	
CN(C)[C@@H]1CCCN(CCCc2ccco2)CC1	252503966	VHNNLUGNNNTFQU-CQSZACIVSA-N	250.386	2.628	0	50	CFAA	
CC1(C)[C@H](NC(=O)C2(c3ccccc3)CC2)[C@H]2CCO[C@H]21	253478226	JXSGTPCGDOVFIJ-RBSFLKMASA-N	285.387	2.648	0	50	CFAA	
O=C(O)c1cc(-c2cn[nH]c2)cc(C(F)(F)F)c1	204946583	XGNFHHSCKHFDJR-UHFFFAOYSA-N	256.183	2.794	0	50	CFAA	
Cc1cccc(Cn2c[n+](Cc3cccc(C)c3)cn2)c1	252509532	YPHVKFDFDQPMIJ-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(F)c2)[C@@H]1CN	299741480	FEKWLICUHGASAC-MSQAHXEGSA-N	290.382	2.515	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N[C@@H](C)C1=CCCCC1	827847813	YQJSQGINTQRQQJ-JTQLQIEISA-N	261.369	2.574	0	50	CFAA	
COCCc1nc(CSC)n(CCc2ccccc2)n1	670456098	MGSDBSPYOJFOPZ-UHFFFAOYSA-N	291.420	2.573	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)nc(C)n1	885598555	FXFBVISCZSIKLD-JTQLQIEISA-N	283.331	2.669	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)c1ccc(Cl)cn1	1472344535	AKWCZIGIDPLJCX-JTQLQIEISA-N	275.739	2.929	0	50	CFAA	
OCc1ccc(CCNc2ncnc3cccc(F)c23)cc1	170064962	XMHBEPHKSFDEMY-UHFFFAOYSA-N	297.333	2.916	0	50	CFAA	
CCOCC(=O)Nc1cc(F)cc(F)c1Br	189067062	CWINSOMXIDMFKA-UHFFFAOYSA-N	294.095	2.702	0	50	CFAA	
CCc1cc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)n(C)n1	668832881	SRKHBMAZAYJABV-JTQLQIEISA-N	285.347	2.558	0	50	CFAA	
COc1cccc(-c2noc(NCc3ccncc3)n2)c1	195571569	HRVAMVKOBYNQJD-UHFFFAOYSA-N	282.303	2.752	0	50	CFAA	
C[C@H](N[C@@H]1CCCN(c2cccnn2)C1)C(C)(C)C(F)F	657917295	BYXZZPISZZQOBB-NWDGAFQWSA-N	298.381	2.715	0	50	CFAA	
Cc1nn(C)cc1[C@@H]1CCCN1C(=O)c1cc2occc2[nH]1	750905575	TZMKSTCUDBKOEK-AWEZNQCLSA-N	298.346	2.780	0	50	CFAA	
C[C@H]1C[C@@H](CNC(=O)N2CCC(=C(F)F)CC2)CCO1	1615572374	XUMCMFGGMUGIJB-QWRGUYRKSA-N	288.338	2.758	0	50	CFAA	
Cc1ccccc1CN(c1ccccc1)S(C)(=O)=O	582759	CYQYHUVISBWWMI-UHFFFAOYSA-N	275.373	2.961	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1cc(C)nc(O)c1	1506422328	OCDWIRUTADCBAV-CQSZACIVSA-N	285.347	2.714	0	50	CFAA	
CN1CC[C@H](Nc2ccnc3c(F)cc(F)cc23)C1	1506420359	DSZKZVHGRBDUNF-JTQLQIEISA-N	263.291	2.629	0	50	CFAA	
CCC[C@H](C)C(CC)(C(=O)OCC)C(=O)OCC	3190297	ZQGOJSLHZOKIBV-NSHDSACASA-N	258.358	2.945	0	50	CFAA	in-vitro
CCOC(=O)c1cc(C)ccc1I	28278541	SVWOPCVCIDLBEY-UHFFFAOYSA-N	290.100	2.776	0	50	CFAA	in-vitro
CCOC(CN1CCS[C@H]2CCCC[C@H]21)OCC	230116820	WHCKEAHJDRQRDM-OLZOCXBDSA-N	273.442	2.746	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccccn4)cc3)C[C@@H]21	1772712738	ZSMLUTCWGPVZGC-SOLBZPMBSA-N	280.371	2.561	0	50	CFAA	
Cc1cc(C)c(-n2c[n+]3c(n2)COC[C@@H]3C(C)C)c(C)c1	1775937657	BYKASQPCKJNOTO-OAHLLOKOSA-N	286.399	2.812	0	50	CFAA	
Cc1nc2ccccc2n1CC(=O)N1C[C@H](C)C[C@@H](C)C1	5627873	PKGUYTLUHVLHDS-CHWSQXEVSA-N	285.391	2.849	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2cccc(F)c2)cc1	5814584	WPFVAOSKZDFIOY-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
CCN1CCN(C(=O)c2ccc3ccccc3c2)CCC1=O	12218395	RGGWVOZEAMRILP-UHFFFAOYSA-N	296.370	2.534	0	50	CFAA	
C[C@H]1CN(C(=S)Nc2ccccc2F)C[C@@H](C)O1	13153705	FPYFVTODDGKILI-AOOOYVTPSA-N	268.357	2.632	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1	14909360	PGDWDSNZJBLWOF-UHFFFAOYSA-N	280.327	2.848	0	50	CFAA	
COc1cccc(NS(=O)(=O)Cc2ccccc2C)c1	16579048	DPLQRWZPBLURFZ-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
Cc1cccc(NCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1	17975635	MUCMBWQHFCADGR-KBPBESRZSA-N	272.348	2.540	0	50	CFAA	
Cc1ccc(S[C@@H](C)CN(C)Cc2nncn2C)cc1	19791122	FNKNKEJMGZCGII-ZDUSSCGKSA-N	290.436	2.736	0	50	CFAA	
NC(=O)C[C@H]1CCCN(c2nc3ccc(Cl)cc3o2)C1	1857697752	LCOMGWXVYBSFPK-SECBINFHSA-N	293.754	2.573	0	50	CFAA	
CN1CCc2cc(-c3cnc4ccccc4n3)cnc21	1875243738	UZEPMMZOKMUPLX-UHFFFAOYSA-N	262.316	2.684	0	50	CFAA	
CCC(O)(CC)CCNC(=O)[C@H]1C[C@@H]1c1ccccc1	412273734	BANPJFUHRPZHCE-CABCVRRESA-N	275.392	2.848	0	50	CFAA	
Cc1cc(C)c(CNc2ccnc(C3CC3)n2)c(O)n1	264635021	LKZKZCNBKHTZPY-UHFFFAOYSA-N	270.336	2.684	0	50	CFAA	
Cc1ccnc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1	265493484	GRJQZFLHYWMLFB-AWEZNQCLSA-N	297.358	2.898	0	50	CFAA	
Cc1cnc(O)n1-c1ccc(C(=O)N2CCC[C@@H]3C[C@H]32)cc1	804299761	SAEJSVLCFPCJHC-UKRRQHHQSA-N	297.358	2.511	0	50	CFAA	
O=C(Nc1cc[nH]n1)c1cc(-c2ccccc2)ccn1	1136506675	AVSBUNDKJGUNIN-UHFFFAOYSA-N	264.288	2.724	0	50	CFAA	
Cc1c(C(=O)N2CCCC2)n[nH]c1-c1ccccc1	1858212738	GETINQZNQHRVTR-UHFFFAOYSA-N	255.321	2.621	0	50	CFAA	
CCC[C@H](CC(=O)O)NC(=O)[C@H](C)c1cccc(F)c1	1875277379	IFQUQUOJHJALND-ZWNOBZJWSA-N	281.327	2.689	0	50	CFAA	
CCC(CC)(CN[C@@H](c1cccnc1)c1ncc[nH]1)OC	1775985150	BQFBIUQSYCXWLH-AWEZNQCLSA-N	288.395	2.689	0	50	CFAA	
O=C(O)CC1CCN(C[C@@H](O)c2cccc(Cl)c2)CC1	833215025	VBDWTSQKJVRORJ-CQSZACIVSA-N	297.782	2.560	0	50	CFAA	
CC1(C)C[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CN1	2325849578	UDPTWUMUCRUDLG-UMVBOHGHSA-N	290.382	2.576	0	50	CFAA	
O=C1NCc2c1cccc2-c1ccc(OC2CC2)cn1	904903579	WUQZNVINNVCMET-UHFFFAOYSA-N	266.300	2.533	0	50	CFAA	
COc1ccccc1CNC(=O)c1cccc(N(C)C)c1	60777	WKLCAGIZLUKHPZ-UHFFFAOYSA-N	284.359	2.691	0	50	CFAA	
Cc1nc2sc3c(c2c(=O)n1-n1cccc1)CCCC3	126476	USNCUHGNLIYVAN-UHFFFAOYSA-N	285.372	2.758	0	50	CFAA	
OCCc1ccc(CCCc2ccc(CO)cc2)cc1	391513	WSBBBYJQWLIDJA-UHFFFAOYSA-N	270.372	2.889	0	50	CFAA	
COC(=O)c1cccc(COCC(F)(F)C(F)F)c1	464385	NUQHWPMGDCURIF-UHFFFAOYSA-N	280.217	2.890	0	50	CFAA	
CCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1	555941	BMFHLOGRZJIFJA-UHFFFAOYSA-N	293.330	2.612	0	50	CFAA	
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1	4035300	VHTWQYDDWUZRJI-UHFFFAOYSA-N	290.330	2.593	0	50	CFAA	
CC(C)OC(=O)NCCCCCCNC(=O)OC(C)C	4582947	NZPGYDNGMYNZPZ-UHFFFAOYSA-N	288.388	2.816	0	50	CFAA	
CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccon2)cc1	6706527	MTTSEBDPQHZZRY-JTQLQIEISA-N	280.349	2.989	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N[C@H](C)[C@@H]2CCCO2)c1C	6728552	GDAOUVTUPDVXKY-FMKPAKJESA-N	291.391	2.754	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1noc2ccccc12	7363528	BDPSTJRWUGTYTJ-UHFFFAOYSA-N	288.328	2.770	0	50	CFAA	
CCOC1CN(C(=O)CCc2c[nH]c3ccc(C)cc23)C1	341247686	SDCNRWGUJZWXEV-UHFFFAOYSA-N	286.375	2.656	0	50	CFAA	
COCc1cccc(CN(CCO)[C@H]2CC[C@H](C)C2)c1	225843788	ZGRSCPDOJLDMJB-YOEHRIQHSA-N	277.408	2.816	0	50	CFAA	
C[C@](O)(CNc1ccc(F)cn1)c1ccsc1	252491286	LKTQWILZXLPSJA-LBPRGKRZSA-N	252.314	2.602	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)NCc1ccsc1Br	252482514	DHYAMPCVYBPOSM-POYBYMJQSA-N	274.183	2.783	0	50	CFAA	
Cc1nc(NCC2CCOCC2)ccc1Br	230077833	JGUDCBFFHOWBCM-UHFFFAOYSA-N	285.185	2.991	0	50	CFAA	
C[C@H](CCCC(C)(C)O)n1cnc2sccc2c1=O	32547789	ZUMZLOMSIGTCND-SNVBAGLBSA-N	280.393	2.960	0	50	CFAA	
CCN(CCn1cccn1)Cc1c(F)ccc(OC)c1F	215269187	DCFDMLYSSNGETH-UHFFFAOYSA-N	295.333	2.692	0	50	CFAA	
CCCCN(CCCC)C(=O)CCc1cnccn1	280417646	WTCWQNKWQFJQHN-UHFFFAOYSA-N	263.385	2.838	0	50	CFAA	
Cc1n[nH]cc1CN1CCC[C@@H](O)c2cc(F)ccc21	365133249	LWJVKHUGMPTGQH-OAHLLOKOSA-N	275.327	2.691	0	50	CFAA	
CCCn1ccnc1CN(C)[C@H](C)c1ccccn1	215654426	JTGMCKWSEYATRP-CYBMUJFWSA-N	258.369	2.881	0	50	CFAA	
Cc1cn[nH]c1C1CCN(Cc2cccc3nonc23)CC1	215366197	BZYVTHJWFCBOEY-UHFFFAOYSA-N	297.362	2.634	0	50	CFAA	
CC[C@@H](Nc1nc(C)nc2c1cnn2C)c1cc(C)ccn1	72167780	NAYVCSJFCOSVCM-CYBMUJFWSA-N	296.378	2.938	0	50	CFAA	
CCCCCN(C(=O)C(=O)Nc1cncc(C)c1)C(C)C	127291501	ZIPXCYXYFUHIJY-UHFFFAOYSA-N	291.395	2.756	0	50	CFAA	
COc1ccc(CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cn1	281351830	UFACFVJITDCZEX-XHSDSOJGSA-N	290.407	2.606	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2ccc(N)nc2)C1	77505324	NHYGEGHVTUUEEO-OAHLLOKOSA-N	295.386	2.992	0	50	CFAA	
CCc1ccc(-c2nccn2-c2ccc(OC)nc2)nc1	72137253	AKBREVKWCUVKKC-UHFFFAOYSA-N	280.331	2.900	0	50	CFAA	
CC[C@@H](Nc1ncnc2c1c(C)nn2C)c1cccnc1	72418529	UIGVNHXJQGOPOU-GFCCVEGCSA-N	282.351	2.630	0	50	CFAA	
Cc1cc(NCc2ccccc2F)n2nccc2n1	72420097	FEDIWUJRQOSIJV-UHFFFAOYSA-N	256.284	2.789	0	50	CFAA	
COc1cccc(C(=O)N[C@@H](C)c2nc(C)c[nH]2)c1C	223599530	KPHYTAKLGPCABB-NSHDSACASA-N	273.336	2.526	0	50	CFAA	
Cc1nonc1CC(=O)N1C[C@H](c2ccccc2)C(C)(C)C1	426612676	KWDXIOWJTOTWAH-CQSZACIVSA-N	299.374	2.573	0	50	CFAA	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)n1cccn1	44683505	OJRJUXCMHFAXDB-SNVBAGLBSA-N	297.280	2.779	0	50	CFAA	
OCCCNc1nc(NC2CCCC2)c2ccccc2n1	41152397	JNMSJWKIOQJFHW-UHFFFAOYSA-N	286.379	2.779	0	50	CFAA	
O=C(N[C@H]1COC2(CCCCC2)C1)c1ccncc1Cl	426360177	XWYLNMMPHBUGLR-LLVKDONJSA-N	294.782	2.957	0	50	CFAA	
C[C@H](c1ccc(-c2cnc3nccnc3n2)cc1)N(C)C	426536008	ZZBYNWQHYUQHQQ-LLVKDONJSA-N	279.347	2.709	0	50	CFAA	
CO[C@](C)(c1nc(Cn2cnc3ccccc32)no1)C1CC1	290876021	AAIYLZBROYXYPX-INIZCTEOSA-N	298.346	2.739	0	50	CFAA	
O=C(Cc1ccncc1)N1CCC[C@@H]1c1ccco1	336382038	NBFOTUXDHDHCCL-CYBMUJFWSA-N	256.305	2.581	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(c2ncncc2C(C)C)C1	91350673	KPCYEVLLMQAAMW-HNNXBMFYSA-N	277.368	2.681	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H]2c2cccnc2)[nH]n1	91487087	SCGOOSGVPFBCMF-OAHLLOKOSA-N	284.363	2.735	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(O)cc2)cc1OC	97756917	HYYHFGNUGQAXQP-UHFFFAOYSA-N	258.273	2.854	0	50	CFAA	
Cc1ncccc1CN[C@@H](C)c1ccc(-n2cncn2)cc1	237510157	CSTCCEWVQHJBNU-ZDUSSCGKSA-N	293.374	2.822	0	50	CFAA	
Cc1noc([C@H]2CCCCN2CCc2ccccn2)n1	244734301	NDANVDHSAHXIOM-CQSZACIVSA-N	272.352	2.543	0	50	CFAA	
C[C@@H]1[C@@]23[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]8[C@@H]([C@@H]9[C@H]%10[C@@H]8[C@@H]8[C@H]7[C@@H]5[C@H]5[C@@H]4[C@@H]([C@@H]%10[C@H]85)[C@@]912)[C@@H]63	257355993	FBQPEZTUSHDPHE-FQTQFJJISA-N	286.418	2.850	0	50	CFAA	
FCCCNC1(c2ccc(Br)cn2)CC1	2325803885	IDOPGYXYANAVRT-UHFFFAOYSA-N	273.149	2.782	0	50	CFAA	
CCCn1ccnc1CNC(=O)CCc1cccc(F)c1	534631796	OTLRDYRUDYNYMM-UHFFFAOYSA-N	289.354	2.681	0	50	CFAA	
CCc1noc(-c2ncn3c2CO[C@@H](c2ccccc2)C3)n1	263618872	VXGNUMRHMRMTHC-CYBMUJFWSA-N	296.330	2.767	0	50	CFAA	
Cc1nn(C[C@H](C)NCC2(CO)CCCC2)c(C)c1Cl	534666915	MVEQZMRBNKLSFT-NSHDSACASA-N	299.846	2.684	0	50	CFAA	
COC(=O)c1onc(C(C)(C)C)c1Br	145514835	ZBSLAKRMHOAGPC-UHFFFAOYSA-N	262.103	2.521	0	50	CFAA	
CCN1Cc2ccccc2C[C@@H]1C(=O)N(C)Cc1ccoc1	823118784	BYYKRVVHJXIWSV-QGZVFWFLSA-N	298.386	2.685	0	50	CFAA	
Cc1cnc(C)c(N[C@H](C)Cc2ncccc2C)n1	821903034	STPILFLZSHFXKD-LLVKDONJSA-N	256.353	2.840	0	50	CFAA	
Cc1nn(C)cc1NC(=O)C[C@@H]1CCc2ccccc21	741191056	NCRSIFRXQRYSAP-ZDUSSCGKSA-N	269.348	2.787	0	50	CFAA	
C[C@@H]1C[C@H](N2CCC[C@@H](n3cnc4ccccc43)C2)CN1C	685939803	NULNFUOUPJZLHE-OAGGEKHMSA-N	298.434	2.766	0	50	CFAA	
CCCNC(=O)c1ccccc1NC(=O)C(C)(C)C	14009882	OHLGASWDZXLRFQ-UHFFFAOYSA-N	262.353	2.811	0	50	CFAA	
Cc1n[nH]cc1CNCc1c(C)nn(C(C)(C)C)c1C	170054405	JMCFXHHLYIXCKQ-UHFFFAOYSA-N	275.400	2.576	0	50	CFAA	
C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1cc(F)ccc1F	170074671	ILYWOVXECRDVIP-JFGNBEQYSA-N	253.292	2.552	0	50	CFAA	
O=C(N[C@@H]1COc2ccc(F)cc21)c1n[nH]c2ccccc12	170596804	BPBPBPXAFANYAY-CYBMUJFWSA-N	297.289	2.566	0	50	CFAA	
CC(C)c1cccc2c1CCN(C(=O)[C@@H](C)n1cncn1)C2	189978473	SRJWLPPUGWKPHY-CYBMUJFWSA-N	298.390	2.547	0	50	CFAA	
COCc1cc(CN[C@H](C)c2ccnn2C)ccc1F	192881914	IOJMOTGARGXIOX-LLVKDONJSA-N	277.343	2.556	0	50	CFAA	
Cc1ccsc1CN(C)C(=O)CCc1csc(N)n1	1506420655	BCKCRDQJUOIUFQ-UHFFFAOYSA-N	295.433	2.686	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)N(C)C[C@H]2CCOC2)cc1	1506320080	LZVZZKHYNUNXOF-CQSZACIVSA-N	290.407	2.680	0	50	CFAA	
CC(C)=CC/C=C1\CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1	2100009	HDZCYWICCGGCST-SRXIBPRUSA-N	252.310	2.855	0	50	CFAA	
CNc1nc(C)cc(N2CCC[C@H](C(=O)CC(C)C)C2)n1	1529133968	IVBIKWXTENUEOT-ZDUSSCGKSA-N	290.411	2.658	0	50	CFAA	
Oc1ccc(Cl)c(I)c1	2545239	UPIATGHEVZKVRT-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	in-vitro
CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccncc2)cc1	12406034	NVSHMGANKPOAOE-GFCCVEGCSA-N	297.358	2.862	0	50	CFAA	
Clc1ccccc1C[C@@H]1CN(c2cnccn2)CCO1	15072024	BSLDWDUBVKKQIX-CYBMUJFWSA-N	289.766	2.578	0	50	CFAA	
CCN1CCC(NC(=O)c2ccccc2Cl)CC1	16604175	IRPKVJFIIWNBSR-UHFFFAOYSA-N	266.772	2.554	0	50	CFAA	
CCCSc1ccc2[nH]/c(=N/C(=O)OC)[nH]c2c1	17146904	HXHWSAZORRCQMX-UHFFFAOYSA-N	265.338	2.665	0	50	CFAA	fda
O=C(Nc1ccc2c(c1)OCO2)N1CCCCCC1	6731805	MUQKKRMIADKUEE-UHFFFAOYSA-N	262.309	2.823	0	50	CFAA	
CC(C)=CCCNC(=O)N[C@H]1CCCC12CCOCC2	367161310	UZIMUEIZYLBVOV-AWEZNQCLSA-N	280.412	2.991	0	50	CFAA	
Cc1ccncc1[C@@H](C)N[C@@H]1Cc2ccccc2[C@H]1N	902436650	DTBGRQMXABHUSR-CSMYWGQOSA-N	267.376	2.665	0	50	CFAA	
O=C(NCCc1cccs1)NC1CCCCC1	9876059	IJZZNBIUNHIOLV-UHFFFAOYSA-N	252.383	2.923	0	50	CFAA	
COc1cccc(NC(=O)N2[C@H]3CC[C@H]2c2c[nH]nc2C3)c1	952884023	ROCHKFCDYNLLNC-NHYWBVRUSA-N	298.346	2.712	0	50	CFAA	
CCCN1CCC(N(C)CCC2CCOCC2)CC1	19336382	RNGDLNFMOFJHTA-UHFFFAOYSA-N	268.445	2.609	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2C[C@H](C(=O)O)CC[C@H]2C)c1	263525970	UBMXCTIHJRIFRG-CHWSQXEVSA-N	275.348	2.629	0	50	CFAA	
COc1ccc(CN(C)CC2CCOCC2)cc1F	172007373	CIURYDKFZPMHIX-UHFFFAOYSA-N	267.344	2.693	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1ccc(N(C)C)nc1	72409147	TWDQCLDUTDJFDC-UHFFFAOYSA-N	290.436	2.587	0	50	CFAA	
C[C@@H]1CCCC[C@H]1C(=O)Nc1ccnc(C(=O)O)c1	714391582	MBJSAIXWAHZJJU-MWLCHTKSSA-N	262.309	2.545	0	50	CFAA	
COc1ccccc1CC(=O)NCc1ccc(C)cc1	30164	GPLJLNVYAANNJT-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	biogenic
COc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)cc1	118806	HFXYIGHFRVRPOZ-QGZVFWFLSA-N	297.354	2.739	0	50	CFAA	
CSc1ccccc1NC(=O)CSc1nccn1C	138142	IFAIUPVJPFSTEK-UHFFFAOYSA-N	293.417	2.873	0	50	CFAA	
O=C(O)[C@@H]1CS[C@H](c2cccc3ccccc23)N1	138363	WSGHWUWDWJRTFR-QWHCGFSZSA-N	259.330	2.628	0	50	CFAA	
COc1ccc(OC)c(NC(=O)c2ccoc2C)c1	476530	AJCXBQJJZDFMQY-UHFFFAOYSA-N	261.277	2.858	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2ccncc2)cc1OC	1054558	KIEKUDVEGPETPH-NSHDSACASA-N	286.331	2.590	0	50	CFAA	
COC(=O)C(Cl)(Cl)C(Cl)(Cl)Cl	3074861	YSCHNGJMUJYQJG-UHFFFAOYSA-N	260.331	2.704	0	50	CFAA	
Cc1cnc(Nc2nccc3cccnc23)nc1N(C)C	2356165082	SKRGDUSPRRJDIR-UHFFFAOYSA-N	280.335	2.538	0	50	CFAA	
CC(=O)N(Cc1ccco1)C[C@@H]1CCOC(C)(C)C1	4029627	XEJRAWAESCVGGV-CYBMUJFWSA-N	265.353	2.833	0	50	CFAA	biogenic
COc1ccccc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C	4838666	ZHYCSKSSAXPTBR-MEDUHNTESA-N	299.326	2.862	0	50	CFAA	
C[C@H](NCc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1	4993743	JJJSFNAYCUSJCN-ZDUSSCGKSA-N	295.386	2.728	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccc(F)cc2C)cc1	6698440	QUHRKWLTXOUVBU-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
O=C(Nc1ccc(F)c(Cl)c1)Nc1cnccn1	6741698	FSGKTMSFRDAVPK-UHFFFAOYSA-N	266.663	2.913	0	50	CFAA	
Cc1occc1C(=O)N(Cc1ccccc1)C[C@H](C)CO	55392867	USBRDOOLJHLJLH-ZDUSSCGKSA-N	287.359	2.859	0	50	CFAA	
O=S(=O)(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1	101209006	YBPCQWFNLIMSAP-OUJBWJOFSA-N	285.796	2.807	0	50	CFAA	
Cc1[nH]cnc1CN1CC[C@@](C)(O)[C@@H](Cc2ccccc2)C1	67819865	QYYUFFYCXSWNIX-FUHWJXTLSA-N	299.418	2.534	0	50	CFAA	
CCn1cnnc1CN(C)Cc1cc2cc(C)ccc2n1C	67966339	OSMFAYQKCHLOPF-UHFFFAOYSA-N	297.406	2.730	0	50	CFAA	
Cc1[nH]cnc1CN1CCc2[nH]cnc2[C@@H]1c1ccsc1	67934171	HQBIJRPOGYWDRL-HNNXBMFYSA-N	299.403	2.650	0	50	CFAA	
O=C(C[C@@H]1CCOC1)N1CCC[C@@H]1Cc1ccccc1	352168124	PJFAEQGEEXDICX-JKSUJKDBSA-N	273.376	2.647	0	50	CFAA	
OC[C@@H]1CCCC[C@H]1NC[C@@H](O)c1ccccc1Cl	230086022	XRNKENKDBGWPOU-NILFDRSVSA-N	283.799	2.514	0	50	CFAA	
CCC(CC)c1nnc(NC(=O)Nc2ccn(C)n2)s1	154234889	WHXDSKBYZRMCQL-UHFFFAOYSA-N	294.384	2.819	0	50	CFAA	
CN1CCC(Oc2ccccc2NC[C@H]2CCOC2)CC1	32597991	XWBXMICAXIHWJP-CQSZACIVSA-N	290.407	2.608	0	50	CFAA	
O=C(c1cc(O)n[nH]1)N1CCCC[C@H]1c1ccc(F)cc1	71736135	ISQMDQUCOOWYTK-ZDUSSCGKSA-N	289.310	2.622	0	50	CFAA	
Cn1cncc1CN1CCC[C@H](c2ccccc2)C1	215465933	JXEUCXMMUYIJED-HNNXBMFYSA-N	255.365	2.800	0	50	CFAA	
CC(C)n1nccc1C(=O)N1CCC[C@@H]1c1cccnc1	334546552	FQKHOSAXJSKAFI-CQSZACIVSA-N	284.363	2.836	0	50	CFAA	
CN(C)c1nccc2cc(NC(=O)C3CC3)ccc12	334670144	YSTUAPFRAAOFBU-UHFFFAOYSA-N	255.321	2.649	0	50	CFAA	
CC(C)(C)c1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1	285910265	ICYHRQKHWOKARA-QGZVFWFLSA-N	275.392	2.761	0	50	CFAA	
CCn1cc(Cl)c(C(=O)NCc2sc(C)nc2C)n1	426536554	SVZWFMZLRXZIIN-UHFFFAOYSA-N	298.799	2.560	0	50	CFAA	
CC1(C)CN(C(=O)c2cncnc2)C[C@H]1c1ccccc1	336015093	HZELOZOSWKOLMK-HNNXBMFYSA-N	281.359	2.742	0	50	CFAA	
CC(C)=CC[C@]1(C(=O)O)CCCN(c2ccnc(C)n2)C1	92065085	XIUGDUFOEISLMT-MRXNPFEDSA-N	289.379	2.813	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(=O)n1Cc1cscn1	95366487	WPYDEBKNGBUQDX-UHFFFAOYSA-N	274.267	2.680	0	50	CFAA	
CCc1cc([C@H](C)NC(=O)c2cn3cc(C)ccc3n2)on1	91713692	DVTUNXXAYAFUSC-NSHDSACASA-N	298.346	2.684	0	50	CFAA	
C[C@@H]1CC[S@@](=O)CCN1Cc1sccc1Cl	335927312	IEMJNEXUSYUVMX-JDNHERCYSA-N	277.842	2.744	0	50	CFAA	
O=C(Nc1cnn(CC(F)F)c1)N[C@@H]1CC12CCCCC2	179387763	JQMFCEVPXMKBSE-LLVKDONJSA-N	298.337	2.993	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@@H]3CC[C@H](C2)N(C)C3)cc1	91769724	ZYOHOWGIBJXUBG-UKRRQHHQSA-N	273.380	2.553	0	50	CFAA	
O=C(c1cc(=O)[nH]c2ccccc12)N1C[C@@H]2CCC[C@H]1C2	91586891	ZDSGHSXUAAPVLJ-NEPJUHHUSA-N	282.343	2.543	0	50	CFAA	
CCn1ccc(CN(C)[C@H](C)Cc2ncccc2C)n1	244719011	LUYGLLLKFNYOJE-CQSZACIVSA-N	272.396	2.669	0	50	CFAA	
O=C(N[C@@H]1CCCc2ccc(F)cc21)c1cc2n(n1)CCC2	295094566	FPUVXEBHINYZRK-OAHLLOKOSA-N	299.349	2.776	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	140046306	MWBUDQFBEFLOSE-AUZPSNTRSA-N	273.332	2.680	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNC(=O)c3cnc[nH]3)[C@@H]1C2	299786281	QDOLFDMMWCMSGG-RYUDHWBXSA-N	259.353	2.522	0	50	CFAA	
C[C@@H]1CN[C@H]([C@@H]2CC[C@H](C(F)(F)F)NC2)[C@@H](C)C1	757211130	JOHIBZFLEHXBNV-HGCLJGPKSA-N	264.335	2.551	0	50	CFAA	
CCc1c[nH]c2ncnc(N3CCC[C@H](n4ccnc4)C3)c12	1334923193	UUMROJZZVFGESA-ZDUSSCGKSA-N	296.378	2.558	0	50	CFAA	
C[C@@H](CCCC(=O)O)NC(=O)CCSc1ccccc1	131692787	SUSZAZCYHVWUTH-LBPRGKRZSA-N	295.404	2.928	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)[C@@H]1CC=CCC1	952964724	BOOATIBHKPCFIY-CQSZACIVSA-N	275.396	2.774	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2CCOC23CCCC3)nc1C	890408274	HXHWIKRFYWMBST-AWEZNQCLSA-N	274.364	2.530	0	50	CFAA	
Cn1cccc1CN1CCC[C@@H]1c1nc2c(n1C)CCCC2	275426403	FBAUNPMLNIWUMK-QGZVFWFLSA-N	298.434	2.975	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)NCc1ccc(C)c(OC)c1	277166954	FINRXPSLCMXXEZ-GJZGRUSLSA-N	291.391	2.825	0	50	CFAA	
CN(CCCOCc1ccccc1)Cc1cnccn1	170594620	QQPZTGKPZPBQKV-UHFFFAOYSA-N	271.364	2.515	0	50	CFAA	
Cn1cncc1CN[C@@H]1CC[C@H](Cc2ccccc2)C1	189514747	YEIQPEAVFCCDHG-HZPDHXFCSA-N	269.392	2.921	0	50	CFAA	
CCOc1ccccc1CNc1cccc2c1CCNC2=O	577995339	KZIRNGDVIHRWAR-UHFFFAOYSA-N	296.370	2.983	0	50	CFAA	
COc1cccc(Cl)c1CNC(=O)c1ccoc1	191879227	ILKHRRFNESIDRA-UHFFFAOYSA-N	265.696	2.872	0	50	CFAA	
C[C@H]1C[C@H](C(=O)N2C[C@@H]3CCN(C)C[C@@H]3C2)CC(C)(C)C1	585130594	VYLZDIVLFPHSSL-YHUYYLMFSA-N	292.467	2.859	0	50	CFAA	
CCNC(=O)N1CCCN(c2ccccc2Cl)CC1	585114494	FKUROZXNPLZUTI-UHFFFAOYSA-N	281.787	2.582	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@H]1C[C@@H]1c1cncn1C	1614579347	HYICQXWCNSRLEO-KBPBESRZSA-N	277.412	2.952	0	50	CFAA	
O=C(CSCc1ccc(Cl)cc1)NC[C@@H]1CCCO1	328858	BCBLJTKXSVUQGN-ZDUSSCGKSA-N	299.823	2.868	0	50	CFAA	
Cc1c(F)cccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	620552	AVXROKPROSLEOP-MNOVXSKESA-N	277.295	2.740	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2cccnc2C)c1CC	1529098440	GAFRJDTXGLZPRB-UHFFFAOYSA-N	272.352	2.501	0	50	CFAA	
CCCO[C@H]1CCCN(c2nc(C)ncc2Cl)C1	1704335788	GNDQRZPSFBNBBF-NSHDSACASA-N	269.776	2.834	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	5050058	OCBMLGRTGAUXCZ-RYUDHWBXSA-N	279.311	2.964	0	50	CFAA	
Sc1nnc(COc2ccc3c(c2)CCCC3)o1	5731257	QHHWJJGJTYTIPM-UHFFFAOYSA-N	262.334	2.816	0	50	CFAA	
CN1CCC[C@]2(CCN(Cc3cccc(Cl)c3)C2)C1=O	12072459	TVPBRNLWOJIDEC-MRXNPFEDSA-N	292.810	2.784	0	50	CFAA	
CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccccc1	12954710	COABPHLHHQAKPL-LLVKDONJSA-N	265.309	2.679	0	50	CFAA	
CCOc1ccc(-c2c(C)n[nH]c2N)cc1OCC	14987790	XNTZDBGTOFBBKR-UHFFFAOYSA-N	261.325	2.765	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)c2cccnc2)cc1	6728573	CLWBINRKLQWICP-LLVKDONJSA-N	256.305	2.581	0	50	CFAA	
CCOP(=O)(CO[C@@H]1CCCCO1)OCC	16125103	RUPVGTAIRUGQIQ-SNVBAGLBSA-N	252.247	2.753	0	50	CFAA	
O=Cc1ccncc1OC(C(F)(F)F)C(F)(F)F	169725596	UMDKCRJAVBSXGQ-UHFFFAOYSA-N	273.132	2.766	0	50	CFAA	
Cc1cccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)c1	169765200	TUYVMTNTYIUEHN-UHFFFAOYSA-N	266.304	2.966	0	50	CFAA	
c1cc(-c2nccn2Cc2ncc[nH]2)c2cccnc2c1	1857693831	OJBBRUPCGMATRR-UHFFFAOYSA-N	275.315	2.870	0	50	CFAA	
O=C(NC[C@@H](O)c1ccccc1)c1cccc(Cl)c1	49959	WUFPRBZLQQMYBY-CQSZACIVSA-N	275.735	2.803	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CCCc3ccccc32)nc(O)n1	241930373	UIALXMYQXDRAHA-CYBMUJFWSA-N	283.331	2.549	0	50	CFAA	
C[C@@H]1CCN(C(=O)N(C)C2CCCC2)C[C@H]1n1ccnc1	253398354	SRNGSZUCTVLGTH-UKRRQHHQSA-N	290.411	2.760	0	50	CFAA	
CC1(C)CCC(c2nc([C@@H]3CCS(=O)(=O)C3)no2)CC1	390834223	UVFZUDMUMPAMKK-LLVKDONJSA-N	298.408	2.656	0	50	CFAA	
CCOc1ccc(-c2cncc([C@@H]3OCC[C@H]3N)c2)cc1	904886421	CPZWRVBVIDREGS-SJORKVTESA-N	284.359	2.936	0	50	CFAA	
COc1cccc2c(C)c(C(=O)N3CCCC3)oc12	1875252523	MPKCGTJZZYEXLJ-UHFFFAOYSA-N	259.305	2.986	0	50	CFAA	
FC(F)(F)c1nc(N2CC[C@H]3CCC[C@H]32)c2nc[nH]c2n1	1875288251	UDBZSPYOKCGTDO-HTQZYQBOSA-N	297.284	2.751	0	50	CFAA	
O=C(NC1CC1)[C@@H]1C[C@H]1c1ccnc2ccccc12	1875290602	RYFOCSOVIILDNR-UONOGXRCSA-N	252.317	2.617	0	50	CFAA	
C[C@H](Cc1ccccc1F)NCCN1CCCCC1	22455422	OASVWNOZXMIQOY-CQSZACIVSA-N	264.388	2.832	0	50	CFAA	
Clc1ccc(-c2nc3c4c(ncn3n2)CCC4)cc1	9051499	MTBALGZAALSTDM-UHFFFAOYSA-N	270.723	2.933	0	50	CFAA	
CC(=O)N[C@H]1CC(C)(C)Cc2c1c(C)nn2-c1ccccn1	2080385403	FSIUPUUJKKGPMB-ZDUSSCGKSA-N	298.390	2.725	0	50	CFAA	
CCCc1nc(C)c(C(=O)OC[C@@H](O)C(C)C)s1	849691505	XEQLSGMECMIGEL-SNVBAGLBSA-N	271.382	2.578	0	50	CFAA	
CCn1nc(-c2ccc(F)cc2)nc1[C@H]1C[C@H](N(C)C)C1	2325849647	WMGMYUNNFNGMTD-MQMHXKEQSA-N	288.370	2.912	0	50	CFAA	
O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O	169392	YUYOYZFKVQRFTI-UHFFFAOYSA-N	297.232	2.614	0	50	CFAA	
O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2	303666	WFBLSDVGOYGWEV-UHFFFAOYSA-N	289.718	2.999	0	50	CFAA	
COc1ccc([C@@]23CCCN2c2ccccc2C(=O)N3)cc1	398926	VKSGEJUKUQEJQV-GOSISDBHSA-N	294.354	2.892	0	50	CFAA	
COc1cc(NC(=O)Cc2cccs2)cc(OC)c1	434806	KXEJFSCJWFRZAJ-UHFFFAOYSA-N	277.345	2.947	0	50	CFAA	
CCOC(=O)Nc1cccc(NC(=O)OCC)c1	474895	FNCONBBYGBPHQA-UHFFFAOYSA-N	252.270	2.823	0	50	CFAA	
Cn1nnnc1SCc1ccc(Cl)c(Cl)c1	480110	XWSNAEWZHZCBEJ-UHFFFAOYSA-N	275.164	2.809	0	50	CFAA	
CCN1C(=O)[C@@](O)(c2c[nH]c3ccccc23)c2ccccc21	608520	BBOQEOHSZQWRTO-SFHVURJKSA-N	292.338	2.770	0	50	CFAA	biogenic
COc1ccc(Br)cc1-c1noc(C)n1	2886290	NHTLZGNTGGRSLY-UHFFFAOYSA-N	269.098	2.816	0	50	CFAA	
CC(C)c1ccc(CCC(=O)NC2CCN(C)CC2)cc1	54148076	WTPPMMIXECTQFZ-UHFFFAOYSA-N	288.435	2.953	0	50	CFAA	
CCNC(=O)c1cccc(-n2ccnc2-c2ccccn2)c1	65374939	IODGDKORUBTADP-UHFFFAOYSA-N	292.342	2.684	0	50	CFAA	
CCOCc1ccccc1CNC(=O)[C@@H]1O[C@H](C)C[C@H]1C	252570816	XHVLOZCJYRSANT-XJKCOSOUSA-N	291.391	2.653	0	50	CFAA	
CCc1ccc(Nc2nc(C)c(CC)c(=O)[nH]2)cc1	66324455	FFGXHFFOWHNDNE-UHFFFAOYSA-N	257.337	2.947	0	50	CFAA	
COc1ccc2nnc(-c3ccc(C(F)(F)F)cc3)n2n1	78794	QYFCMHYWVYOKJR-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc(Cn2ccnc2)cc1	38832801	GJMDOTOSKXBORI-UHFFFAOYSA-N	291.354	2.861	0	50	CFAA	
COc1ccc(C(C)(C)C(=O)Nc2ncc(C)o2)cc1	429619532	CWKATBFLSRFVLU-UHFFFAOYSA-N	274.320	2.908	0	50	CFAA	
CN1CCC[C@@H](N(C)C(=O)c2cnc(C(C)(C)C)s2)C1	153497364	ASFBNENIWKGGNF-LLVKDONJSA-N	295.452	2.607	0	50	CFAA	
Cc1cccc([C@H]2CCCN2C(=O)c2c(C)nn(C)c2C)n1	328586438	VTCGTJPLSJHRFL-OAHLLOKOSA-N	298.390	2.718	0	50	CFAA	
c1cncc([C@H]2CNCCN2Cc2coc3ccccc23)c1	261787868	KPLAGRPFMJSSMM-QGZVFWFLSA-N	293.370	2.974	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)/C=C/c2cc3ccccc3o2)C1	237651823	URBHVNOGDDYZJJ-LXXRFIIISA-N	299.326	2.769	0	50	CFAA	
C[C@]1(NC(=O)c2cc(F)c(F)cc2Cl)CCCOC1	334269737	RACJSCYTJLTBAD-ZDUSSCGKSA-N	289.709	2.917	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)N(C)C(=O)c1cc(C(C)C)on1	72174119	OMYKJGMCCMTHNT-NSHDSACASA-N	290.367	2.971	0	50	CFAA	
O=C(O)CCc1cnn(-c2ccc(Cl)cc2)c1	214650179	JBGFURPPUNHNRO-UHFFFAOYSA-N	250.685	2.543	0	50	CFAA	
C[C@H](C(=O)N1CC2(CC2)C1)c1cn(C)c2ccccc12	335391350	RDJBREWJKLOCDJ-LBPRGKRZSA-N	268.360	2.904	0	50	CFAA	
CC1(C)O[C@@]2(CCCO2)C(C)(C)O[C@@]12CCCO2	45072288	FEHNLLQQIZUSFP-KBPBESRZSA-N	256.342	2.604	0	50	CFAA	
Cn1ccc2cc(C(=O)NCc3ccccn3)ccc21	40288149	JCLGINFCQZZFKT-UHFFFAOYSA-N	265.316	2.503	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)CCc1ccccn1	82137783	QRGFKXCRTSILHO-INIZCTEOSA-N	290.407	2.822	0	50	CFAA	
CCc1nnc(-c2cccc(NC(=O)c3cccnc3)c2)o1	175386693	COJSOAWVOYAYMM-UHFFFAOYSA-N	294.314	2.946	0	50	CFAA	
O=C(c1cc(-c2ccccc2CO)c[nH]1)N1CCCCC1	426652152	XDZAVAZOIOMGBW-UHFFFAOYSA-N	284.359	2.800	0	50	CFAA	
CCCn1cnc2cc(C(=O)OC)cc(Br)c21	95496106	WQQYCDJMRDSWQQ-UHFFFAOYSA-N	297.152	2.995	0	50	CFAA	
CC(C)c1ccoc1C(=O)NCC12CCCN1CCC2	614223989	LYQWWRPKMRAIMF-UHFFFAOYSA-N	276.380	2.761	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(F)CC1	426599769	QNRPJVCAQBILQK-UONOGXRCSA-N	262.328	2.686	0	50	CFAA	
Cc1ccc(Cl)c(NC(=O)N2CCCC[C@@H]2CN)c1	97347036	KQIHAIPSKCMUEG-LLVKDONJSA-N	281.787	2.994	0	50	CFAA	
COC[C@@H](Nc1ncnc2cccc(F)c12)c1ccccn1	91270056	GXWKIDYEFFPTJV-CQSZACIVSA-N	298.321	2.964	0	50	CFAA	
CCc1noc([C@H]2CCC(=O)N(CCc3ccccc3)C2)n1	91848946	IMVKWOOVDZROMZ-AWEZNQCLSA-N	299.374	2.581	0	50	CFAA	
O=C(CCc1ncc[nH]1)N[C@H]1CCCCC12CCCC2	291325424	VCJABAKCWSQCDB-ZDUSSCGKSA-N	275.396	2.962	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2n[nH]c(N(C)C)n2)cc1	96151248	OATSEMFLSSHUKL-JTQLQIEISA-N	260.341	2.635	0	50	CFAA	
CCCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H]1C	95882821	AUMQUVNLMMEFEG-CZUORRHYSA-N	261.365	2.949	0	50	CFAA	
Cc1cccc([C@H](C(=O)NCc2ccoc2)N(C)C)c1	95370672	INXJIQXYMUYKMK-OAHLLOKOSA-N	272.348	2.507	0	50	CFAA	
C[C@@H](NC(=O)CCCN1CCCCC1)c1ccc(O)cc1	95360538	VNOZYQDZHOZAIS-CQSZACIVSA-N	290.407	2.836	0	50	CFAA	
C[C@@H](NC(=O)c1ccc2c(c1)ncn2C)c1ccc(O)cc1	97436949	DYTZHXDULMRDLC-LLVKDONJSA-N	295.342	2.770	0	50	CFAA	
COCCN(Cc1nnc(C(C)C)o1)Cc1cccs1	243957136	CGJWELSICLKNCL-UHFFFAOYSA-N	295.408	2.903	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299744902	VIRRYRNQVGFYEP-JTQLQIEISA-N	279.361	2.562	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCCC2(CCNCC2)CC1	534646439	BZRIBIVKCRFOBU-UHFFFAOYSA-N	292.345	2.711	0	50	CFAA	
CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1	263620427	FMTVWAGUJRUAKE-UHFFFAOYSA-N	287.407	2.859	0	50	CFAA	in-vitro
CCOc1ncccc1-c1cc(C)c(C(=O)O)c(C)n1	534634230	KVDHXWBOIGWVFZ-UHFFFAOYSA-N	272.304	2.857	0	50	CFAA	
O=C(O)c1cccc(-c2cnn([C@H]3CCCCO3)c2)c1	534639468	BGIRJUZOFRCUSB-CQSZACIVSA-N	272.304	2.947	0	50	CFAA	
CC[C@H](NC(=O)c1n[nH]c(C)c1Cl)c1ncccc1C	534667022	MFIYYSSTNNBXRW-JTQLQIEISA-N	292.770	2.956	0	50	CFAA	
CN(C)C1(CNC(=O)c2cncc(F)c2)CCCCCC1	268410877	ITLWDRFGJACPCY-UHFFFAOYSA-N	293.386	2.605	0	50	CFAA	
CCCCN(CCCC)Cc1cnc(C(=O)O)cn1	629359232	QSMIDMSVYPGMDC-UHFFFAOYSA-N	265.357	2.577	0	50	CFAA	
c1coc(-c2nc(C3CCOCC3)n(-c3ccncc3)n2)c1	827603750	QAWBBKDEUNGTSP-UHFFFAOYSA-N	296.330	2.816	0	50	CFAA	
Cc1nncn1CCN1CC[C@@H](c2cccc(Cl)c2)C1	670441173	MOWZZNKXSWNKLK-CQSZACIVSA-N	290.798	2.729	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccc(C=O)cc2)cc1	95495660	RHTMTLLYPBDCFB-UHFFFAOYSA-N	253.301	2.868	0	50	CFAA	in-vitro
O=C(CN1CCCCCC1)NCCC1CCCC1	952965150	SDACPGFNWLHRDN-UHFFFAOYSA-N	252.402	2.559	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccsc1	71928328	KJDSSQJGGBISDU-LBPRGKRZSA-N	253.367	2.666	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]2(CCCCN2)C1	72194296	UIUSKKZCVNFIMH-CQSZACIVSA-N	254.374	2.530	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)NCc1ccc(C=O)c(F)c1	95616347	BXEXCMXXYGSEJZ-UHFFFAOYSA-N	253.273	2.663	0	50	CFAA	in-vitro
Cc1cc(CCNc2cc(Cl)nc(N)n2)cc(C)c1O	302786345	WAFFOPLEMGOFCY-UHFFFAOYSA-N	292.770	2.689	0	50	CFAA	
CCC1(O)CN(C(=O)Nc2ccc(Cl)cc2Cl)C1	193685726	SBDQXIPPFIZIMP-UHFFFAOYSA-N	289.162	2.982	0	50	CFAA	
Cc1ccnc(NC(=O)c2csc(CC(C)C)n2)n1	194651285	QRSJFRBGQWEWCV-UHFFFAOYSA-N	276.365	2.692	0	50	CFAA	
CN(Cc1noc(C2CCC2)n1)c1ccncc1F	1506397175	IXJQSAINFGDPQJ-UHFFFAOYSA-N	262.288	2.508	0	50	CFAA	
COc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1OC	205042	AUUJYNOLTWFKPR-FNORWQNLSA-N	288.303	2.652	0	50	CFAA	biogenic
C[C@H](CCN(C)c1ccncc1F)N1CCCC1	1529179372	ANNKURNVEPRYNA-GFCCVEGCSA-N	251.349	2.531	0	50	CFAA	
C1CC[C@@H]2CCN(Cc3nc(C4CC4)no3)C[C@H]2C1	225259790	COLXRMGKEGDIFK-DGCLKSJQSA-N	261.369	2.959	0	50	CFAA	
O=C(c1ccns1)N1CCCC[C@H]1c1nccs1	1857687174	PPPNTRQHPZAVOZ-VIFPVBQESA-N	279.390	2.967	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@H](O)CO[C@H]2CCC[C@@H]2C)C1	222488234	YNHPVKYUSWWEAF-QRJUGERDSA-N	269.429	2.530	0	50	CFAA	
Cn1c(COc2ccc(Cl)cc2)n[nH]c1=S	5521251	SHNVNBCQCBLEDN-UHFFFAOYSA-N	255.730	2.710	0	50	CFAA	in-vitro
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccccc1Cl	141922325	DJGGUKSRCGUATP-RBJBARPLSA-N	291.734	2.801	0	50	CFAA	
COc1cc(/C=C/C(=O)O)cc(Br)c1OC	151172	XPEVBCFMEHTNHN-ONEGZZNKSA-N	287.109	2.564	0	50	CFAA	
Cc1cccc(Cc2cnc(NC[C@H]3CCCO3)nc2)c1	1772703334	HTMLCXKTXQWIAW-MRXNPFEDSA-N	283.375	2.967	0	50	CFAA	
COc1ccc(-c2nccn2-c2ccc3c(c2)COC3)cn1	1772805118	ZIKKDWDWTRVYTQ-UHFFFAOYSA-N	293.326	2.973	0	50	CFAA	
Cn1cc(CN2CCO[C@H](CCCc3ccccc3)C2)cn1	19791027	HONKHMXBPVKWIB-GOSISDBHSA-N	299.418	2.644	0	50	CFAA	
COCCC(=O)NC1(c2ccc(Cl)cc2)CCC1	169811800	SXTQOGPPPVANSE-UHFFFAOYSA-N	267.756	2.872	0	50	CFAA	
O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(O)cc1	5581840	KULMGSUBHSKTGH-IZZDOVSWSA-N	298.367	2.919	0	50	CFAA	
COc1ccc(-c2nccn2C2CCN(C)CC2)cc1O	1857669929	DGPQTNDIQLRYJU-UHFFFAOYSA-N	287.363	2.531	0	50	CFAA	
Cc1ncc(CN(C)Cc2ncc[nH]2)n1-c1ccccc1	585079548	HZNKHNFHGCTVGZ-UHFFFAOYSA-N	281.363	2.536	0	50	CFAA	
CCC(=O)Nc1ccc(O[C@H]2CCCC[C@H]2O)cc1	265513817	SDNPWHQNBIOGKX-KGLIPLIRSA-N	263.337	2.717	0	50	CFAA	
Cc1ccc(-c2noc([C@H]3CN(C)C[C@H](C)O3)n2)cc1F	874434706	AQKUJKMRXDAMHF-GXFFZTMASA-N	291.326	2.576	0	50	CFAA	
CCN(CCC1CC1)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	1875394216	ZHNUIAJGXDNOOW-WDEREUQCSA-N	291.395	2.694	0	50	CFAA	
C[C@H]1CCN(C)c2ccccc2N1Cc1cccn(C)c1=O	1875320552	UEXIKHWYCZQOFP-AWEZNQCLSA-N	297.402	2.620	0	50	CFAA	
Cc1nnc([C@H]2CN(CC3=CCCCC3)C[C@@H](C)O2)o1	886077822	JKMNCMFASJTDEB-BXUZGUMPSA-N	277.368	2.640	0	50	CFAA	
CC(C)N(CCCO)C(=O)Nc1cc(F)cc(F)c1	888096849	TZSDEZJSKLKUEA-UHFFFAOYSA-N	272.295	2.590	0	50	CFAA	
C=CC(=O)Nc1cc(-c2ccccn2)ccc1OC	1776003403	NKNFFYLEAADAHI-UHFFFAOYSA-N	254.289	2.882	0	50	CFAA	
C[C@H](O)CCCNC1[C@H]2CC[C@H]1Cc1ccccc1C2	252492179	MFFUKSIVRMBAAI-JQFCIGGWSA-N	273.420	2.931	0	50	CFAA	
COc1ccccc1[C@@H](C)N(C)Cc1nc[nH]c1C	67726878	FQSNEFLDOOAAIK-GFCCVEGCSA-N	259.353	2.920	0	50	CFAA	
CS(=O)(=O)c1ccc(CN[C@@]23CCCC[C@@H]2C3)cc1	631228081	WJBFCPMDKAHBIV-UKRRQHHQSA-N	279.405	2.512	0	50	CFAA	
CC1(C)C[C@H](O)CCN(C(=O)C2CCCCC2)C1	336232436	YRVZQFNNYBNOEO-CYBMUJFWSA-N	253.386	2.576	0	50	CFAA	
Cc1ccnc(CN2CCC[C@H]2c2cccnc2)n1	336802001	SFFKROUIIBTTAJ-AWEZNQCLSA-N	254.337	2.517	0	50	CFAA	
CC(C)[C@@H](C)NC(=O)N(C)Cc1ccc2nsnc2c1	426410782	YZSLVAFLWQIRRB-SNVBAGLBSA-N	292.408	2.877	0	50	CFAA	
COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1	199617	YHCXREXHFDLJGL-UHFFFAOYSA-N	271.320	2.550	0	50	CFAA	
CCOc1ccccc1OCCn1nnc2ccccc21	311551	IJFRHVQCJIXDPT-UHFFFAOYSA-N	283.331	2.909	0	50	CFAA	
COc1cccc(-c2nc3ccc(O)cc3c(=O)o2)c1	613809	NCSDHOZXWABQGA-UHFFFAOYSA-N	269.256	2.569	0	50	CFAA	
Cn1c(SC(F)F)nnc1-c1ccc2c(c1)OCO2	4393908	USKUKFMTFBKEFT-UHFFFAOYSA-N	285.275	2.526	0	50	CFAA	
O=S(=O)(c1ccccc1)N1C[C@H]2CCC[C@@H](CC2)C1	101042995	OFBKWUWUVDDMIG-KBPBESRZSA-N	279.405	2.887	0	50	CFAA	
Cc1ccc(OCCN(C)Cc2ccc(CO)o2)c(C)c1	55211980	XDYXDLSVRASUDJ-UHFFFAOYSA-N	289.375	2.900	0	50	CFAA	
Cc1cccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)c1	65397254	FQCYUJHZILKTAL-UHFFFAOYSA-N	269.348	2.697	0	50	CFAA	
CC[C@H](Cn1ccnc1)NC(=O)c1cc(C)ccc1C	20726248	TUXRFBKIFFNWTM-CQSZACIVSA-N	271.364	2.709	0	50	CFAA	
CCc1cn([C@H](C)C(=O)N(C)C)nc1-c1ccccc1	60202910	NAZBTJOXLOITFB-GFCCVEGCSA-N	271.364	2.762	0	50	CFAA	
CC(C)(C)c1ncc2c(n1)CN(c1ncc(Cl)cn1)C2	67803480	RVKYFZZEQJSOEK-UHFFFAOYSA-N	289.770	2.738	0	50	CFAA	
Fc1ccccc1Nc1nnc(Br)o1	306287245	FGWQXQMAKAMHTL-UHFFFAOYSA-N	258.050	2.715	0	50	CFAA	
O=C(NC(=S)Nc1ccc2[nH]ncc2c1)c1ccccc1	384221	ZXVDMWFGCWOTEP-UHFFFAOYSA-N	296.355	2.690	0	50	CFAA	
C[C@H](CCc1ccc(O)cc1)N[C@@H]1CCC[C@]1(C)CO	252586068	NGBLSBKZBFWKHH-KBRIMQKVSA-N	277.408	2.854	0	50	CFAA	
CN1CCC(CCNC(=O)c2ccccc2Cl)CC1	71754958	SKAGLZUTPFYXKX-UHFFFAOYSA-N	280.799	2.802	0	50	CFAA	
CCNC(=O)c1ccc(-c2cccc3ccnn23)s1	72126350	MPJLFFKCCGDEMW-UHFFFAOYSA-N	271.345	2.813	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCC(=O)O)C1	211364035	YDABAAPSLULTNK-NXEZZACHSA-N	257.330	2.545	0	50	CFAA	
CCC[C@@]1(CO)CCN(C(=O)c2cccnc2C2CC2)C1	330216354	HRZZHLOEGREYRM-QGZVFWFLSA-N	288.391	2.584	0	50	CFAA	
Cc1cc(Br)cc(Br)n1	39258453	QNIQGMJOZQYBOX-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	
C[C@H](C(=O)O)N(C)Cc1cc(Cl)cc2cccnc12	262658818	NAHDVKUOVFPIJO-SECBINFHSA-N	278.739	2.793	0	50	CFAA	
CC(C)c1nn(C)cc1NC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	280813374	SQBOXAACHZWAHT-SRVKXCTJSA-N	276.384	2.854	0	50	CFAA	
CSCC(=O)N1CCC(Oc2cccc(C)c2)CC1	77343977	PYZWRRULGDGRQJ-UHFFFAOYSA-N	279.405	2.728	0	50	CFAA	
C[C@H]1CC[C@@H](C)N1c1ccc(S(C)(=O)=O)cc1F	336506472	GFECNOVQFKJBAP-AOOOYVTPSA-N	271.357	2.606	0	50	CFAA	
Cc1cc(C(=O)N(Cc2ccccc2)[C@@H](C)C(=O)O)co1	263084948	ZNDGGMCNEANCRE-LBPRGKRZSA-N	287.315	2.704	0	50	CFAA	
CN(CC[C@@H](O)c1ccccc1)Cc1ccc(N(C)C)nc1	216446532	QTTJLNXDWPGXPO-QGZVFWFLSA-N	299.418	2.703	0	50	CFAA	
C1CCC2(CC1)COCCN2CC[C@@H]1CCCO1	334626904	MWUSGQGCPRSAJN-AWEZNQCLSA-N	253.386	2.591	0	50	CFAA	
O=C(CSc1ccccc1)NCc1ccc2nonc2c1	220604349	JQPVTBRCWCWPPP-UHFFFAOYSA-N	299.355	2.631	0	50	CFAA	
CCc1cnc(-c2ccc(C(=O)N3CCC3)cc2)nc1	426428292	KZNSLTXZBKJJIT-UHFFFAOYSA-N	267.332	2.552	0	50	CFAA	
CCc1cc(-c2cccc(CO)c2)nc(N2CCCC2)n1	426396006	UGUVTBRNEXFSLI-UHFFFAOYSA-N	283.375	2.799	0	50	CFAA	
CC(C)(C)[C@H](Cn1ccnc1)NC(=O)c1cc(Cl)c[nH]1	97514403	WUDIWUGLNWBZHO-LBPRGKRZSA-N	294.786	2.709	0	50	CFAA	
N=c1ccn(CC(=O)C23CC4CC(CC(C4)C2)C3)cc1	334156984	QETBJFALSAGFLV-UHFFFAOYSA-N	270.376	2.753	0	50	CFAA	
COc1cncc(-c2ccc3nc([C@H](C)O)[nH]c3c2)c1	96142010	XWXXTYIMPDNTFE-VIFPVBQESA-N	269.304	2.687	0	50	CFAA	
CN(Cc1cccs1)[C@H](C(=O)O)c1cccc(O)c1	95380446	CDEOTXUPOAQNHS-ZDUSSCGKSA-N	277.345	2.711	0	50	CFAA	
COC(=O)c1ccc(NC(=O)NC2CCC2)c(Cl)c1	95526948	RLDSTORYSVJZDU-UHFFFAOYSA-N	282.727	2.801	0	50	CFAA	
COc1cccnc1C[C@@H]1COc2ccccc2C1	91321526	OYQPEUZDJGBKCH-GFCCVEGCSA-N	255.317	2.884	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1c[nH]nc1C1CCCCC1	97729676	PUUSBZXRPHWSQS-CYBMUJFWSA-N	291.395	2.708	0	50	CFAA	
Cc1nnc(NCCN2CCC[C@H](c3ccccc3)C2)o1	92106971	IRLTYNLBEDQAIC-HNNXBMFYSA-N	286.379	2.670	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1noc(C2CCCC2)n1	244811726	SKAGHERVUDLPJD-UHFFFAOYSA-N	290.367	2.964	0	50	CFAA	
O=C(NCC1CC1)NC[C@@H]1CCO[C@H]1c1ccc(F)cc1	299744684	UFNRKFLMMQAIBK-ZFWWWQNUSA-N	292.354	2.613	0	50	CFAA	
Cc1nccc(NCCCc2nc3ccccc3[nH]2)n1	266127167	BSVRFNIACNGMAH-UHFFFAOYSA-N	267.336	2.706	0	50	CFAA	
COCc1ccc2ccccc2c1[C@@H]1CCN[C@H]1C(=O)O	261361172	XLTCQXGEQZHOOV-GOEBONIOSA-N	285.343	2.516	0	50	CFAA	
COCC1(C(=O)N2CCC3(CCCC3)C2)CCC1	367060387	BPZMAQZBKMSAJD-UHFFFAOYSA-N	251.370	2.596	0	50	CFAA	
CC1=C(c2ccco2)CN(CC[C@@H]2CCOC2=O)CC1	374531858	SVIBZVKQCPPXLC-CYBMUJFWSA-N	275.348	2.712	0	50	CFAA	
COc1cccc([C@@H](C)NC(=O)CN2CCCCCC2)c1	824787271	VPRQXOFSLMXHKZ-CQSZACIVSA-N	290.407	2.748	0	50	CFAA	
CN1CCC(CN[C@H]2CCSC2)(c2ccccc2)CC1	584885705	ZJTHGXGCWUGLAF-INIZCTEOSA-N	290.476	2.745	0	50	CFAA	
Cc1cnc(CN(C)C(=O)NC(C)(C)C(C)(C)C)[nH]1	584892692	UNMKULKJAXASKH-UHFFFAOYSA-N	266.389	2.684	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC(N)CC2)C1	95084612	XBDRCLQJGBXXHV-UHFFFAOYSA-N	254.374	2.515	0	50	CFAA	in-vitro
c1ccc(CN2C[C@@H]3CC[C@H]2CN(c2cnccn2)C3)cc1	1565507211	UZGKUUSGTICBII-IRXDYDNUSA-N	294.402	2.577	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)c2cn(C(C)(C)C)nn2)c(C)o1	190418753	BFTUREWICMVYOX-JTQLQIEISA-N	290.367	2.734	0	50	CFAA	
CCN(Cc1ccc(C(=O)N(C)C)[nH]1)c1ccccc1	191458048	UBMNLSLIYWWEFO-UHFFFAOYSA-N	271.364	2.743	0	50	CFAA	
O=C(NC[C@@H]1CC1(F)F)c1ccc(F)cc1Cl	1857681526	MLWPKSBEWFADCV-LURJTMIESA-N	263.646	2.864	0	50	CFAA	
CC[C@]12C[C@@H]1CN(Cc1noc(-c3ccccc3)n1)C2	1772818676	JJBYUZDGKKNNSP-CZUORRHYSA-N	269.348	2.969	0	50	CFAA	
Cc1ccc(NC(=O)NCCc2ccncc2)cc1	1067699	VGHDFLHQTMNOCR-UHFFFAOYSA-N	255.321	2.754	0	50	CFAA	
CC(C)c1cnc(S[C@H](C(N)=O)C(C)C)n1C1CC1	129088283	LRVCGPCQYFHTKE-LBPRGKRZSA-N	281.425	2.943	0	50	CFAA	
O=S(=O)(Cc1ccccc1C1CC1)C[C@H]1CCCO1	341514365	RWGQFMIOVXPWIX-CQSZACIVSA-N	280.389	2.658	0	50	CFAA	
O=C(CCN(CCO)Cc1ccccc1)Nc1ccccc1	2760617	XOQFMXCKOSVVLH-UHFFFAOYSA-N	298.386	2.510	0	50	CFAA	
CCOc1ccc(CN2C[C@H]3C[C@@H](O)C[C@H]3C2)cc1Cl	1800413409	GNZCJEPXSRAUIM-BTTYYORXSA-N	295.810	2.941	0	50	CFAA	
CN(C[C@@H](O)COc1ccc(F)cc1)C1CCCCC1	5674911	YUKPBDFINAGLRT-OAHLLOKOSA-N	281.371	2.830	0	50	CFAA	
Cc1ccnc(NC(=O)C[C@H](C)n2nc(C)cc2C)c1	12420458	KZJHYXXIAANLSK-ZDUSSCGKSA-N	272.352	2.793	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	13619143	FOTZYIZUFUHESJ-CQSZACIVSA-N	277.364	2.773	0	50	CFAA	
c1cc(-c2nccn2C[C@@H]2COCCO2)c2ccncc2c1	1857691762	CGRGADJESZEYGU-CQSZACIVSA-N	295.342	2.514	0	50	CFAA	
Cc1ccc(C)c(CC(=O)NC[C@H]2CC2(F)F)c1	1857696335	WMTFXRHSAYYIDV-GFCCVEGCSA-N	253.292	2.617	0	50	CFAA	
Cc1cc(Nc2ccccc2Br)nc(N)n1	1679314	UGVMGSPTIJHKOR-UHFFFAOYSA-N	279.141	2.873	0	50	CFAA	
CC(C)[C@@H]1C[C@H](Nc2nccc(-c3cnccn3)n2)CCO1	333554605	NBYAKRTYIPBXCN-DOMZBBRYSA-N	299.378	2.549	0	50	CFAA	
CCCCNC(=O)c1cccc(OC[C@H]2CCCO2)c1	248269377	YXSDVNUVXTVFPA-OAHLLOKOSA-N	277.364	2.774	0	50	CFAA	
Cc1cccc(CNS(=O)(=O)c2ccc(F)cc2)c1	10448194	ZALQHAPOROOXLY-UHFFFAOYSA-N	279.336	2.613	0	50	CFAA	
Cc1nc([C@H]2CCN(C(=O)Nc3cscc3C)C2)no1	930504052	RLTHTBVBXVZVFS-JTQLQIEISA-N	292.364	2.769	0	50	CFAA	
CC[C@H]1CCCCN1Cc1cc(C2CCNCC2)no1	1875266307	XMOBWJJOVRJWOT-AWEZNQCLSA-N	277.412	2.906	0	50	CFAA	
CC(C)c1cccc(-c2nccc(N(C)CC3CNC3)n2)c1	1875313502	OGSQSGMPRXJQPU-UHFFFAOYSA-N	296.418	2.923	0	50	CFAA	
Cn1ncc(Cl)c1-c1cnn([C@@H]2CCCCO2)c1	1875310016	ZJHGFPAUWKQZDS-NSHDSACASA-N	266.732	2.636	0	50	CFAA	
CO[C@@H]1CCC[C@H](NC[C@@H](CO)c2ccc(F)cc2)CC1	886146746	BGTPDFQHARRWRU-BHYGNILZSA-N	295.398	2.839	0	50	CFAA	
O=C(Nc1c[nH]c2ccccc12)[C@@H]1CCCc2n[nH]cc21	888113324	GOCWFBPERKGFTN-SNVBAGLBSA-N	280.331	2.950	0	50	CFAA	
CN(C)CC[C@@H]1CCN(c2ncnc3ccc(F)cc23)C1	895332032	YYPBUXVEOYVVKE-GFCCVEGCSA-N	288.370	2.547	0	50	CFAA	
OC1([C@H](N[C@H]2CCc3c[nH]nc3C2)c2ccccc2)CCC1	1775987137	CRSSCQGMTNHFIF-DOTOQJQBSA-N	297.402	2.513	0	50	CFAA	
Cc1n[nH]c(C)c1CN1CCC[C@H](C(F)(F)F)C1	271031315	HVVUNUMAPDDMML-JTQLQIEISA-N	261.291	2.801	0	50	CFAA	
Cc1ccccc1N1CCN(Cc2cccnc2)CC1	55543270	FJZUSWVZWLFAMS-UHFFFAOYSA-N	267.376	2.712	0	50	CFAA	
COCC1(C(=O)Nc2cc(Br)ccn2)CCC1	332488028	XCNNDRKJUGSMES-UHFFFAOYSA-N	299.168	2.599	0	50	CFAA	
COc1ccc(CCNC(=O)OC(C)(C)C)cc1OC	384014	ZPXBIOWWYZWZGC-UHFFFAOYSA-N	281.352	2.771	0	50	CFAA	
CC1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	174866	UELKDFIWNLGGTL-KBPBESRZSA-N	255.317	2.528	0	50	CFAA	
COc1coc(CSC(=S)N2CCCCC2)cc1=O	209200	DWPYDRBFLCEGLU-UHFFFAOYSA-N	299.417	2.652	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1	281634	MBSLIRHDZLWLSE-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
COc1ccc(C(=O)NCc2ccccc2C)cc1	289699	CVDCGDPYWBZBAN-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1CCO	399905	OIAKMCGYBGXRMR-UHFFFAOYSA-N	273.332	2.523	0	50	CFAA	
CCOC(=O)[C@H]1C(=O)Oc2ccccc2[C@@H]1c1ccccc1	450989	NIJKYIRIYQAZSZ-HOTGVXAUSA-N	296.322	2.917	0	50	CFAA	
CCCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1	469722	MVCHGRGOGWMYIT-UHFFFAOYSA-N	287.367	2.633	0	50	CFAA	
O=C(O)c1cc(I)ccc1Cl	2149847	GEBYSTBEDVQOTK-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	
c1ccc(-c2nc3n(n2)CCN(C2CCCC2)CC3)cc1	2356165701	GTKXIVUKKXUXAF-UHFFFAOYSA-N	282.391	2.746	0	50	CFAA	
COc1cc(C=O)c2c(c1Br)CCCO2	4136138	YHZUTNIUEISUQQ-UHFFFAOYSA-N	271.110	2.595	0	50	CFAA	
O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	100015758	DJUDQBVINJIMFO-YDRMRZIKSA-N	259.143	2.805	0	50	CFAA	
COc1cccc(CNC(=O)Cc2ccc(C)cc2)c1	8249001	IWRMVUMMBFTBFV-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	
O=C(O)c1ccccc1OCCCN1CCCCC1	8731489	QSAKIQGASMUOMP-UHFFFAOYSA-N	263.337	2.640	0	50	CFAA	
CCS[C@H]1CC[C@H](NCc2cccc(OC)n2)C1	225386072	CYOQBFYJJCAQPS-AAEUAGOBSA-N	266.410	2.854	0	50	CFAA	
CNC(=O)c1cccnc1N1CC=C(c2cccs2)CC1	225422167	XDYFUXXFDKSVDW-UHFFFAOYSA-N	299.399	2.796	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)NCCCc1cnn(C)c1	171308215	JOWOSJXXQBHNCK-UHFFFAOYSA-N	290.342	2.622	0	50	CFAA	
CCSC[C@H](C)NCc1csc(-c2cnccn2)n1	67908457	HUJRFCHHNIHTJZ-JTQLQIEISA-N	294.449	2.831	0	50	CFAA	
CCOc1ccc(-c2c[nH]c(-c3ncnn3CC)n2)cc1	65490626	NMFHTNGOTZUVRO-UHFFFAOYSA-N	283.335	2.754	0	50	CFAA	
C[C@H](NC(=O)c1ccnn1C)c1ccc2c(c1)CCCC2	63536474	FOULHFWZTRIDSB-LBPRGKRZSA-N	283.375	2.790	0	50	CFAA	
COC(=O)c1cc(Br)c2ccn(C)c2c1	113634436	PUACGERBUGWNBK-UHFFFAOYSA-N	268.110	2.727	0	50	CFAA	
CCS[C@@H]1CC[C@@H](N(C)C(=O)[C@H](N)c2ccccc2)C1	121591090	KJOJWLBLIYRIJI-RBSFLKMASA-N	292.448	2.819	0	50	CFAA	
CN(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C	37918689	DSFUNNWVQIDCEE-UHFFFAOYSA-N	265.309	2.752	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@H](NC(=O)[C@@H]1CCNC1)c1ccc(Cl)cc1	262652991	XMGNJZUBFMIIDW-WAZAZEMKSA-N	292.810	2.763	0	50	CFAA	
Cn1cncc1CNC[C@@H]1CCCO[C@H]1c1ccccc1	237932210	DOPMFMAZTXDLFD-RDJZCZTQSA-N	285.391	2.678	0	50	CFAA	
Cc1cc(=NC(=O)N[C@@H]2c3ccccc3CC[C@H]2C)[nH]n1C	331799269	RZNKMDCMJAZSQB-BZNIZROVSA-N	298.390	2.596	0	50	CFAA	
CS[C@H](C)CCN(C)CCn1nc(C)cc1C	215959279	LVJYVQGHHHTPTQ-CYBMUJFWSA-N	255.431	2.573	0	50	CFAA	
Cn1ccnc1-c1nc(-c2cccc3[nH]ccc23)no1	32541072	QHUINFWXKAZBGM-UHFFFAOYSA-N	265.276	2.618	0	50	CFAA	
COc1ccccc1-c1nc(Br)cn1C	214481065	JYPVWWZGCIYHLM-UHFFFAOYSA-N	267.126	2.858	0	50	CFAA	
Cc1cccc([C@@H](C)C(=O)NCC2(CF)CCOCC2)c1	452789458	ARYCSYLFIORCKD-CQSZACIVSA-N	293.382	2.981	0	50	CFAA	
O=C(Nc1cccnc1)c1cccc(Oc2ncccn2)c1	72437445	HYTGWFXAEJPKDT-UHFFFAOYSA-N	292.298	2.916	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H]2OCC[C@@H]21)N1CCC[C@@H]1C1CCC1	239782506	COTNYWDFDMFIHV-FPCVCCKLSA-N	292.423	2.918	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NCCn1cnnc1C1CC1	241515579	OGIFXGZKBALTDY-MBNYWOFBSA-N	262.401	2.570	0	50	CFAA	
O=C(N[C@H]1C[C@@H]2OCC[C@H]12)C1(c2ccc(Cl)cc2)CC1	220096536	GZZWKWUENUXFEO-RDBSUJKOSA-N	291.778	2.665	0	50	CFAA	
O=C(O)c1cn(C2CCCC2)c2ncnc(Cl)c12	86014438	RJEIAWXWQCVUFH-UHFFFAOYSA-N	265.700	2.898	0	50	CFAA	
CC[C@H](C(=O)N[C@@H](C)[C@@H](C)C(=O)O)c1ccc(F)cc1	263499621	YRFZHFFDGJFXJN-NRUUGDAUSA-N	281.327	2.545	0	50	CFAA	
c1cc(N2CCNCC2)ccc1-c1ccc2c(c1)OCC2	426414539	IIRJHICGWNMAIF-UHFFFAOYSA-N	280.371	2.698	0	50	CFAA	
COc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)n[nH]1	426490060	KPBKXVPVEAFBGL-LLVKDONJSA-N	272.352	2.637	0	50	CFAA	
CCC(C)(C)NC(=O)Nc1cc(-n2cnnc2)ccc1C	96167143	NDAUAVUSDFUXAZ-UHFFFAOYSA-N	287.367	2.886	0	50	CFAA	
NC(=O)c1cc(CCOCc2ccccc2)ccc1F	92099637	XDSOUKWZDOQVPF-UHFFFAOYSA-N	273.307	2.684	0	50	CFAA	
Cc1c[nH]c(CN(C)C(=O)Nc2ccc(C)c(C)c2)n1	97173038	JATVSFPLRGOZBI-UHFFFAOYSA-N	272.352	2.999	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1	239415313	UDUWKOSPPFZGMW-WGGGBPLMSA-N	279.339	2.553	0	50	CFAA	
CCCn1ncc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1C	91526194	LDYSXLXHDPSHQU-QLFBSQMISA-N	287.407	2.934	0	50	CFAA	
CNC(=O)Cc1ccc(C[C@H]2COc3ccccc3C2)cc1	91460286	MMIIZOXNNYKEDY-MRXNPFEDSA-N	295.382	2.769	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN1CC(c2ccccn2)C1	252493176	NARKUMKBIONVJI-UHFFFAOYSA-N	290.798	2.630	0	50	CFAA	
C[C@@H](CO)NCC1(c2cccc(F)c2)CCCC1	534632425	XGANMPWLQBJUAS-LBPRGKRZSA-N	251.345	2.608	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)NCCc1ccccc1	823056110	OGMVKBRKNYBBLZ-INIZCTEOSA-N	290.407	2.830	0	50	CFAA	
CN1CCC[C@H]1CCNC1C2CC3CC(C2)CC1C3	277387	RSNBIESXEKYLMW-IKXAHOJESA-N	262.441	2.885	0	50	CFAA	
O=c1c2cccc(C(F)(F)F)c2ncn1CC1CC1	584894952	PEGQLHZBIQBHLT-UHFFFAOYSA-N	268.238	2.825	0	50	CFAA	
COCC1(C(=O)N(C)Cc2cc3cc(F)ccc3[nH]2)CC1	584889665	XOYTWIFIBLPXKA-UHFFFAOYSA-N	290.338	2.692	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@H]1C[C@H]1c1ccc(F)cc1	685945215	RGLVOKMPRGRLKL-STQMWFEESA-N	274.295	2.716	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)NCc2ccno2)cc1	408513835	XNAISJBFXFJRDP-UHFFFAOYSA-N	258.321	2.902	0	50	CFAA	
Cc1ccc(CNc2nnc([C@H]3CCCO3)o2)s1	170592195	ZQGOLTNJLSIZEL-SNVBAGLBSA-N	265.338	2.903	0	50	CFAA	
CCc1cnccc1C(=O)Oc1ccc2c(c1)NC(=O)CC2	186746546	OMMKLMLSUDKKCW-UHFFFAOYSA-N	296.326	2.748	0	50	CFAA	
Cc1noc2ncnc(N[C@@H](CCCO)c3ccccc3)c12	193396458	OWEHKXSLXVUCCY-ZDUSSCGKSA-N	298.346	2.852	0	50	CFAA	
COC[C@H](NCCc1nc(C)no1)c1ccc(Cl)cc1	194091752	GALTTZIETBFGNZ-ZDUSSCGKSA-N	295.770	2.551	0	50	CFAA	
C[C@@H](C(=O)N(CC(=O)O)CC(C)(C)C)c1ccccc1	659781502	LVQDRBMSYIOIAJ-GFCCVEGCSA-N	277.364	2.749	0	50	CFAA	
CN(Cc1cccc2cccnc12)c1cnccn1	1166689234	HYMUXIJZMNYMME-UHFFFAOYSA-N	250.305	2.661	0	50	CFAA	
CC(=O)NCCCN[C@H]1C=C(c2ccccc2)CCC1	1615057282	QGKRXGGCDKFMKA-QGZVFWFLSA-N	272.392	2.738	0	50	CFAA	
CC1(C)CC(NC(=O)[C@]2(C)C[C@H](N)CCO2)CC(C)(C)C1	1616036060	GOOOXCVPJHOQLI-PXAZEXFGSA-N	296.455	2.604	0	50	CFAA	
Cc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1	474897	FYCIQBOMCRHYKQ-ZHACJKMWSA-N	280.327	2.746	0	50	CFAA	
O=C(O)c1c(Cl)cnc(Br)c1Cl	2524929	DSKHVZJZZXHWPU-UHFFFAOYSA-N	270.897	2.849	0	50	CFAA	in-vitro
CC[C@H](C)Sc1nc(O)c([C@H](C)CC)c(=O)[nH]1	5072916	QTZSDMJQYWXVQF-SFYZADRCSA-N	256.371	2.880	0	50	CFAA	
COc1cccc(NC(=S)N2C[C@H](C)O[C@H](C)C2)c1	13464884	GKYXIPJQRXDVDL-PHIMTYICSA-N	280.393	2.501	0	50	CFAA	
CC(C)C(=O)Nc1c(Cl)ccc2nsnc12	16578954	UUWDXJIMUPPERU-UHFFFAOYSA-N	255.730	2.939	0	50	CFAA	
Clc1cncc(OC[C@H]2CC3CCN2CC3)c1	1857687636	XLRGVJJXXJQNMP-GFCCVEGCSA-N	252.745	2.598	0	50	CFAA	
CC(C)c1noc(CN(C)c2cnc3ccccc3n2)n1	1857701435	QKNYJRUMBZGMKV-UHFFFAOYSA-N	283.335	2.773	0	50	CFAA	
O=C(NCc1ccccn1)NC12CC3CC(CC(C3)C1)C2	4058323	SDYABERAQCFERI-UHFFFAOYSA-N	285.391	2.850	0	50	CFAA	
COc1ccc2c(c1)CN(c1ncnc3[nH]ccc13)CC2	263779035	LHKWAIJWYBYJLN-UHFFFAOYSA-N	280.331	2.529	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccccc2)cc1C	43998	PVPGNKBOXZOTKK-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
CC[C@H](O)c1cc(C(=O)Nc2cc(F)ccc2C)no1	901407026	NVSBUSLTFFCKFD-LBPRGKRZSA-N	278.283	2.818	0	50	CFAA	
C=CC(=O)N(Cc1ccccc1)[C@H]1COC(C)(C)C1	863971273	MPIBCAOJWMKHCK-CQSZACIVSA-N	259.349	2.769	0	50	CFAA	
C[C@H]1C[C@H](C(=O)O)CN(c2ncc(Cl)cc2Cl)C1	263262572	UYECTATVKBUJRJ-YUMQZZPRSA-N	289.162	2.935	0	50	CFAA	
COc1ccccc1N1CCN(Cc2ccoc2)CC1	55543056	GSLYMJUXMWKZPH-UHFFFAOYSA-N	272.348	2.610	0	50	CFAA	
CCCCN(C(=O)[C@@H]1CCN1)C1CCCCCC1	952990790	ZEMQHHJEKBUIEH-AWEZNQCLSA-N	252.402	2.700	0	50	CFAA	
COc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1	43188	YSJJCCSLVSDJCH-UHFFFAOYSA-N	256.305	2.959	0	50	CFAA	
Cc1nn(Cc2nc(-c3ccncc3)no2)c(C)c1Cl	6668676	UXCARORTOJSOMT-UHFFFAOYSA-N	289.726	2.647	0	50	CFAA	
COc1ccccc1CC(=O)c1ccc(O)cc1O	141044	MNDXXAUUVUMRBM-UHFFFAOYSA-N	258.273	2.532	0	50	CFAA	biogenic
O=C1C[C@@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)O1	185877	XBVMSEZEZQJTQW-ZBFHGGJFSA-N	281.311	2.930	0	50	CFAA	
COc1cccc(C(=O)NC[C@H]2OCCc3ccccc32)c1	204260	CLDGIJRNBKDQEL-QGZVFWFLSA-N	297.354	2.739	0	50	CFAA	biogenic
CCOC(=O)[C@H]1CCCN(Cc2cccc(C)c2)C1	237916	ACXKBSSRVBDYHM-HNNXBMFYSA-N	261.365	2.770	0	50	CFAA	
CC(=O)Nc1cccc(OCC(=O)Nc2ccc(C)cc2)c1	474669	JSVBFNVZDIYQGT-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
CCOC(=O)C(CCSc1ccccc1)C(=O)OCC	2004029	XNJMBDCTYAVRKZ-UHFFFAOYSA-N	296.388	2.911	0	50	CFAA	
COc1cc(C=O)ccc1OCCOc1ccccc1	2381313	LNQIKBGBWCHRFN-UHFFFAOYSA-N	272.300	2.966	0	50	CFAA	
C[C@H]1CCCN(C[C@@H](O)COCc2ccc(Cl)cc2)C1	2451856	KKCDJKPEBVZDHO-XJKSGUPXSA-N	297.826	2.949	0	50	CFAA	
CCOC(=O)c1cc(C)nn1Cc1ccc(F)cc1	2520644	UHRAYDQGDPLDQT-UHFFFAOYSA-N	262.284	2.556	0	50	CFAA	
CN(C)c1ccc(-c2ccnc(NC[C@H]3CCCO3)n2)cc1	2356164549	XKUHCHBBHUNONL-OAHLLOKOSA-N	298.390	2.801	0	50	CFAA	
CCc1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	2868894	ORQKMANGLIADRO-GJZGRUSLSA-N	289.375	2.756	0	50	CFAA	
CC(C)NC[C@@H](O)COc1ccc(Cl)cc1Cl	4833996	CKXVUQMSIUHNFE-SNVBAGLBSA-N	278.179	2.731	0	50	CFAA	
Cc1ccsc1CN(CC(C)C)C(=O)[C@@H]1CCNC1	55341829	WDVOCJGEWDIADV-CYBMUJFWSA-N	280.437	2.651	0	50	CFAA	
C[C@@H]1CCC[C@H](OC(=O)CN(C)[C@H]2CCSC2)C1	225460365	LZQVCOLQHITPFC-AGIUHOORSA-N	271.426	2.546	0	50	CFAA	
COc1cccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c1	21806763	MTLQGSYLPNMVKG-UHFFFAOYSA-N	299.252	2.700	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)[C@H](N)CCc1ccccc1	406951689	JXCJRADWFPQWBL-GXTWGEPZSA-N	278.396	2.860	0	50	CFAA	
Cc1nccc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1	66324425	RIFFGDVFKKEDLH-LBPRGKRZSA-N	263.341	2.857	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCCC[C@@H]1c1ncc[nH]1	252527954	DUUVJSIDSGICDX-GFCCVEGCSA-N	286.335	2.643	0	50	CFAA	
c1cc(N2CCC(CN3CCCCC3)CC2)ccn1	77458424	HKEYTJALMVHTNE-UHFFFAOYSA-N	259.397	2.784	0	50	CFAA	
CCOC(=O)n1nc(C)c2c1C[C@H](c1ccco1)CC2=O	4784239	QEFHEVSXAJPGKD-JTQLQIEISA-N	288.303	2.702	0	50	CFAA	
C1=C(CN2CCC[C@@H](c3nnc4n3CCC4)C2)CCCC1	328597634	IGPYNGFFKXEVHG-OAHLLOKOSA-N	286.423	2.904	0	50	CFAA	
Cc1nn(C[C@@H](C)C(=O)NCc2ccccc2)c(C)c1C	32498231	DFADSULTGLGUHP-GFCCVEGCSA-N	285.391	2.761	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)Cc1csc(C)n1	77393675	RVLYQQFQOUYPRH-CQSZACIVSA-N	296.436	2.802	0	50	CFAA	
O=C(NC[C@H]1CCCCS1)c1noc2c1CCCC2	329610221	BZTASJNKUKASPF-SNVBAGLBSA-N	280.393	2.569	0	50	CFAA	
O=C(/C=C/c1cc2ccccc2o1)N1CC[C@](O)(C2CC2)C1	365934902	UWAQLKIDDOFCSW-LKGOPFMKSA-N	297.354	2.819	0	50	CFAA	
c1cnc2c(-c3nccn3CCn3cccn3)cccc2c1	71748762	KGFVFMDPVCEHGF-UHFFFAOYSA-N	289.342	2.995	0	50	CFAA	
O=C([C@@H]1C[C@@H]1C1CC1)N1CCC2(CCC(O)CC2)CC1	336306115	OEABWONWCCFKRD-HUUCEWRRSA-N	277.408	2.576	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1ccc2[nH]ccc2c1	215487728	DOHPMEFDEWINIF-VIFPVBQESA-N	282.347	2.999	0	50	CFAA	
CCc1nccc(CN(C)[C@@H](C)c2nccs2)n1	215890040	XYKAFDPJMBYCIS-JTQLQIEISA-N	262.382	2.689	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)c2cc3cc(F)ccc3o2)C1	237656367	SDVNZAYSAXZBLC-OAHLLOKOSA-N	291.278	2.509	0	50	CFAA	
OC[C@H](C1CC1)[C@H](NCc1ccccc1F)C1CC1	449514787	YXFJSRWUZOLOEK-GDBMZVCRSA-N	263.356	2.712	0	50	CFAA	
CC(C)[C@@H](CO)CCC[S@](=O)Cc1ccccc1	43763002	ITZYNJAHDLHFOG-CRAIPNDOSA-N	268.422	2.980	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](C)c2cn3ncsc3n2)s1	223873068	MTAIYJZOQVZVCH-MRVPVSSYSA-N	292.389	2.652	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN[C@H](C)Cc1ccccc1	44124542	JCQAPIRGGYEPQW-SJLPKXTDSA-N	299.414	2.956	0	50	CFAA	
Cc1c(C(=O)N(C)[C@H](C)c2ccccn2)ccn1C	195149192	JLGUGFDQGVDJJX-GFCCVEGCSA-N	257.337	2.562	0	50	CFAA	
CCc1cnc(N[C@@H](C)Cc2ncccc2C)nc1	95383774	UBYRBYCULWJRPI-LBPRGKRZSA-N	256.353	2.786	0	50	CFAA	
O=C(NCCCC[C@@H]1CCCO1)Nc1cncc(F)c1	96160606	NTEQVYOPAPFUKM-CYBMUJFWSA-N	281.331	2.692	0	50	CFAA	
Cc1cnn(C)c1CN1Cc2ccccc2OC[C@@H]1C	290487798	VSNWHQYDCTXERN-ZDUSSCGKSA-N	271.364	2.512	0	50	CFAA	
CCc1csc(Cn2cc(C[C@H](C)SC)nn2)n1	91664770	UENALEAIBXUVQF-VIFPVBQESA-N	282.438	2.639	0	50	CFAA	
COCC1(c2ncnn2Cc2ccc(F)cc2)CCC1	96133313	ZFYORZMCBLLBCY-UHFFFAOYSA-N	275.327	2.534	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@H](C)c2ccon2)on1	92061821	QYNSEBRVDFZXTL-SECBINFHSA-N	263.297	2.619	0	50	CFAA	
CCCC(=O)NCc1c(Cl)cccc1-n1ccnc1	294404280	NLVSOOPIQITHTG-UHFFFAOYSA-N	277.755	2.942	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2c(C)cc(C)nc2O)cc1	252499867	SHFCDXIBNNZJIH-UHFFFAOYSA-N	299.330	2.615	0	50	CFAA	
COc1cc(CN2CCc3ccccc3C2)ccc1O	239818	BENCJXKELSLPQJ-UHFFFAOYSA-N	269.344	2.959	0	50	CFAA	
Cn1ccc(Cl)c2cc(I)nc1-2	265540603	JARBWCUJUPXCET-UHFFFAOYSA-N	292.507	2.783	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(N3CCCC3)nn2)s1	534667413	DOFBHNDIKCMCJW-UHFFFAOYSA-N	275.333	2.504	0	50	CFAA	
CN1CCCC[C@@H]1CCN1CC(Oc2ccccc2F)C1	299780363	KVRFQIRLZASICI-CQSZACIVSA-N	292.398	2.763	0	50	CFAA	
CC[C@@H]1CN(Cc2ncc[nH]2)Cc2cc(OC)ccc2O1	299800834	WNOICHMPOKRPCD-CYBMUJFWSA-N	287.363	2.592	0	50	CFAA	
O=C(Nc1ccccc1CN1CCCCC1)[C@H]1CCOC1	827778718	QKZLIVLGIYGGDV-HNNXBMFYSA-N	288.391	2.648	0	50	CFAA	
CCC[C@H](C)C(=O)N1CCC(CN)(C(F)(F)F)CC1	725264679	GWYVHXCRZJTMNY-JTQLQIEISA-N	280.334	2.552	0	50	CFAA	
Cc1sc2ncnc(N3CCc4nocc4C3)c2c1C	670438236	BHBAFAOQCXUGAN-UHFFFAOYSA-N	286.360	2.859	0	50	CFAA	
O=C(O)c1c(-c2nccs2)noc1C(F)(F)F	675057307	ADQGFJVMWHIEOM-UHFFFAOYSA-N	264.184	2.515	0	50	CFAA	
CC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccc(N)cc21	44137611	UJIRYDBKWMIYJE-UHFFFAOYSA-N	276.336	2.828	0	50	CFAA	in-vitro
COC1CCC(N(C)C(=O)Cc2ccc(O)cc2C)CC1	1548647586	JXKNAAYYJDJJQZ-UHFFFAOYSA-N	291.391	2.659	0	50	CFAA	
Cc1nc(CN(C)[C@H](C)c2ccncc2)n(C)c1C	952869761	ZWSJLUKCJHBBJG-CYBMUJFWSA-N	258.369	2.625	0	50	CFAA	
Clc1ccn2cc(I)nc2c1	91691763	TZWLMNXFZQXFOM-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	in-vitro
CC[C@@H](NCc1cn(C(C)(C)C)nn1)c1nccs1	189954635	GXAYRLJCNJFCDH-LLVKDONJSA-N	279.413	2.731	0	50	CFAA	
CC[C@H](C(=O)O)N(CC)Cc1c(F)cccc1F	191415734	ZWFASWDLNVGCMS-GFCCVEGCSA-N	257.280	2.650	0	50	CFAA	
O=C(C1[C@H]2CCC[C@H]12)N1Cc2cc(F)c(F)cc2C1	655315545	BQEPFZDSSJQNJU-QWRGUYRKSA-N	263.287	2.853	0	50	CFAA	
Cc1ccc(NC(=O)N(C)[C@H]2CCN(C)C[C@H]2C)cc1	245500007	ZGUIJYPTUQZFQY-HIFRSBDPSA-N	275.396	2.799	0	50	CFAA	
Cc1nn(C)cc1C(=O)N(C(C)C)C1CC(C)(C)C1	335094445	XPOUSQHZLRXUMV-UHFFFAOYSA-N	263.385	2.768	0	50	CFAA	
OCCc1ccc(CNc2nc3ccccc3o2)cc1	1613042371	MSPCUGCPKPTIEK-UHFFFAOYSA-N	268.316	2.975	0	50	CFAA	
C[C@@H]1CCCN(CC(=O)N2[C@H](C)CCC[C@H]2C)C1	247016476	SFGVXXIRTPCRIM-MGPQQGTHSA-N	252.402	2.508	0	50	CFAA	
CCCN1CCN(C(=S)Nc2ccc(F)cc2F)CC1	5063026	IKBKWYRFOIYWKY-UHFFFAOYSA-N	299.390	2.689	0	50	CFAA	
CC(C)NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1	12382642	OEORXZZULRGGKP-UHFFFAOYSA-N	282.192	2.821	0	50	CFAA	
COc1cccc(CNC[C@H](O)c2ccccc2)c1	19871944	CFQBWJYFTBZXFR-INIZCTEOSA-N	257.333	2.518	0	50	CFAA	
CC(C)(C)c1csc(CNC(=O)[C@@]2(C)CCCO2)n1	152131495	VERUHMKFAZVXIM-CQSZACIVSA-N	282.409	2.626	0	50	CFAA	
CCc1nccc(-c2nccn2[C@@H](CC)c2ccnn2C)n1	1857678952	NNJWEVXBYBNJTI-ZDUSSCGKSA-N	296.378	2.635	0	50	CFAA	
Cc1c(-n2ccnc2-c2ccc(O)cc2Cl)cnn1C	1857692849	XASWVRGQWWSUGD-UHFFFAOYSA-N	288.738	2.940	0	50	CFAA	
CN(CCO)C(=O)OCC1c2ccccc2-c2ccccc21	2510800	INKRUGORSXCMAT-UHFFFAOYSA-N	297.354	2.860	0	50	CFAA	in-vitro
O=C(O)CNc1ncnc2scc(-c3ccccc3)c12	250189	LUAIZWRYTRAQTL-UHFFFAOYSA-N	285.328	2.855	0	50	CFAA	
Cc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1	1777748	UOSUSTXEXDHJEO-UHFFFAOYSA-N	251.285	2.725	0	50	CFAA	in-vitro
Cc1ccc(CCCC(=O)N2CCCC[C@H]2C(=O)O)s1	128608486	OMBJWHUTRBPIGC-ZDUSSCGKSA-N	295.404	2.845	0	50	CFAA	
CN(C(=O)N1CCCC[C@H]1c1ccnn1C)C1CCCC1	241383440	MVJWPSVROUXVBA-HNNXBMFYSA-N	290.411	2.942	0	50	CFAA	
CC1(NC(=O)NCC2CCCC2)CCC2(CC1)OCCO2	912076453	UROZEQPFZQZNMD-UHFFFAOYSA-N	296.411	2.552	0	50	CFAA	
Cc1cccc2c(CCNC(=O)C3CC3)cn(C)c12	1875299643	QQGOEJLFUHVHMU-UHFFFAOYSA-N	256.349	2.555	0	50	CFAA	
O=C(C[C@H]1CCCO1)Nc1cc(Cl)cc2cn[nH]c12	890495237	ZZERSJAGEKPRPH-SNVBAGLBSA-N	279.727	2.724	0	50	CFAA	
CC(C)(C)[C@H]1CCCN1C(=O)CC1(C(=O)O)CCC1	263523479	IMMMXSWSFQCLDD-LLVKDONJSA-N	267.369	2.669	0	50	CFAA	
O=C(NOCC1CC1)c1ccc(Cl)nc1OC1CCC1	2325727882	PUESFODPYOVNSN-UHFFFAOYSA-N	296.754	2.738	0	50	CFAA	
CN1C(=O)CC[C@H]1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C	2325865903	UHLYCTYIJQWPSV-IHRRRGAJSA-N	291.391	2.533	0	50	CFAA	
Cn1ncnc1C(=O)N1CCC(CC2CCCCC2)CC1	903009475	ZJXQTBSYZOGHNR-UHFFFAOYSA-N	290.411	2.638	0	50	CFAA	
Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3	63429	XHXMPURWMSJENN-UHFFFAOYSA-N	255.317	2.800	0	50	CFAA	biogenic,in-vitro
COc1cc(CN2CCc3ccccc3C2)cc(OC)c1O	199295	USYRXQRDSJGKJX-UHFFFAOYSA-N	299.370	2.968	0	50	CFAA	
CO[C@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	331338	NQPGYBJMHYTASA-INIZCTEOSA-N	269.344	2.999	0	50	CFAA	
CC[C@H](C(=O)Nc1sccc1C(N)=O)c1ccccc1	1054881	YORRSKCXVNSFKB-NSHDSACASA-N	288.372	2.979	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3c[nH]c4ncccc34)C[C@H]21	2356144577	DQNZPLVSTPPWKN-XCRHUMRWSA-N	299.418	2.936	0	50	CFAA	
CC(C)Cc1cc(C(=O)NCc2ccc(F)cc2)no1	3909044	BDKCMJJUFWBIRG-UHFFFAOYSA-N	276.311	2.942	0	50	CFAA	
O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CCCO1	4019168	ZOASFBHPCHNXHZ-GFCCVEGCSA-N	281.311	2.615	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1cccnc1)CC(=O)N2	4413735	KHTZKOQLBYYLRC-LLVKDONJSA-N	284.315	2.573	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccoc1C	225171019	GBSSXJVOQHWIHW-UBHSHLNASA-N	291.347	2.534	0	50	CFAA	
Cc1cc([C@H]2C(=O)CC(=O)C[C@H]2c2ccccc2)on1	100319401	GZGDWGHQWNZRJL-XJKSGUPXSA-N	269.300	2.782	0	50	CFAA	biogenic
CC(C)=CCC[C@@H](C)CN1CCC[C@@H](C(N)=O)C1	23281671	HOQCKIUZQZMDSN-ZIAGYGMSSA-N	252.402	2.566	0	50	CFAA	
C[C@@H]1CCCN(CCC(=O)N(C)Cc2ccc(F)cc2)C1	20537864	YKKLNZGNEQCLRA-CQSZACIVSA-N	292.398	2.906	0	50	CFAA	
Cc1ccn2cc(C(=O)N(C)Cc3ccco3)nc2c1	20785995	AAODCNNWCKFUSL-UHFFFAOYSA-N	269.304	2.508	0	50	CFAA	
CCN(Cc1noc(C)n1)C(=O)C[C@H]1CCc2ccccc21	65381975	FYOWUWFMAIKEPA-CQSZACIVSA-N	299.374	2.847	0	50	CFAA	
CC(=O)Nc1cccc(-c2cc(C)cnc2-n2cnnc2)c1	67675492	FNBZCKZKCRLLCZ-UHFFFAOYSA-N	293.330	2.596	0	50	CFAA	
Nc1nc(Cl)cc(NCCc2ccc(F)cc2)n1	24056288	VMZICMABARNUEI-UHFFFAOYSA-N	266.707	2.506	0	50	CFAA	
CCc1cc(CN2CCC[C@@H](c3[nH]ncc3CC)C2)[nH]n1	67840365	ZIDNLJCUJNLNEQ-CYBMUJFWSA-N	287.411	2.637	0	50	CFAA	
Cc1nc(/C=C/C(=O)Nc2ccc(O)cc2F)cs1	119503602	NAGXFTIJIUWLRC-GORDUTHDSA-N	278.308	2.948	0	50	CFAA	
CCOc1ccccc1CN[C@@H]1[C@H]2CCO[C@H]2C1(C)C	253370828	WVKSCYXCZIRZBU-FVQBIDKESA-N	275.392	2.988	0	50	CFAA	
CCn1c(-c2ccccc2)nnc1N1CCOCC2(CC2)C1	253427485	USWFKAJSDOLEJJ-UHFFFAOYSA-N	298.390	2.582	0	50	CFAA	
CC(=O)N1CC[C@@H](Nc2cnn(C)c2C)c2ccccc2C1	329421677	HGCHIRLKGFFZSQ-MRXNPFEDSA-N	298.390	2.634	0	50	CFAA	
c1ccc(CO[C@H]2CCCN(Cc3cscn3)C2)nc1	215689774	MBHAJANQBPXZST-HNNXBMFYSA-N	289.404	2.719	0	50	CFAA	
CCCc1nc(C)cc(N2CC(c3cccnc3)C2)n1	71746881	ZFJUXUSJADFCBD-UHFFFAOYSA-N	268.364	2.736	0	50	CFAA	
Cc1noc([C@@H]2CC[C@H](CNCc3cc(C)oc3C)O2)n1	328635952	VFBQIZIBOYQDAS-KGLIPLIRSA-N	291.351	2.598	0	50	CFAA	
O=C(N[C@H]1CC[C@H](CO)CC1)c1cc2c(s1)CCC2	152342500	WLJFFZSWEMGMMU-KLPPZKSPSA-N	279.405	2.518	0	50	CFAA	
O=C(c1csc2ccccc12)N1C[C@@H]2[C@H]3C=C[C@@H](O3)[C@H]2C1	452867748	BRRRSXAKBQXIGX-DDHJSBNISA-N	297.379	2.927	0	50	CFAA	
O=C(c1cccnc1O)N1CCC(CC(F)(F)F)CC1	336615065	LKXAPMRPNQUBDG-UHFFFAOYSA-N	288.269	2.592	0	50	CFAA	
Cc1nccc(NC(=O)NC[C@H]2CCCCC2(F)F)n1	333528850	PQERHNFDCJEGQQ-SNVBAGLBSA-N	284.310	2.732	0	50	CFAA	
CC(=O)N1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1	71762163	DDXOJWIBQYMJKG-QGZVFWFLSA-N	292.398	2.905	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)n(C)n1	77470329	UUXZVEGEOPBSKN-LSDHHAIUSA-N	283.375	2.659	0	50	CFAA	
O=C(NCCCc1c[nH]c2ccccc12)N1CCCCO1	283686398	OFAGRYVUZFNCED-UHFFFAOYSA-N	287.363	2.838	0	50	CFAA	
O=C(c1ccon1)N1CCC(Nc2ccccc2F)CC1	174084258	XUJDHJMLUPNQCM-UHFFFAOYSA-N	289.310	2.530	0	50	CFAA	
O=C(O)CCC1CCN(CCCC(F)(F)F)CC1	133900312	KJYOAVBJUBACNB-UHFFFAOYSA-N	267.291	2.906	0	50	CFAA	
CC1(C)CN(c2cc[nH]c(=N)n2)C[C@H]1c1ccccc1	426433663	OEJVYGGIBVIGKN-ZDUSSCGKSA-N	268.364	2.519	0	50	CFAA	
CC(C)(CC(=O)NCC[C@@H]1CCCN1)c1ccccc1	97604055	NZNBPKHATILBGZ-HNNXBMFYSA-N	274.408	2.613	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](C(=O)O)C1)c1cccc(Cl)c1	178262525	BNZBNXRZVNQBKS-OFFHKIPUSA-N	293.750	2.676	0	50	CFAA	
COC(C)(C)CNC(=O)N(C)[C@H](C)c1nc(C)sc1C	426388062	VSBNLKDWGKMOOO-SECBINFHSA-N	299.440	2.887	0	50	CFAA	
Cn1nc(-c2nc([C@H]3CCOC3)no2)cc1-c1ccccc1	96132341	GLSIKUBZQWVMJQ-LBPRGKRZSA-N	296.330	2.641	0	50	CFAA	
CC(C)c1cc(CN2C(=O)OC[C@@H]2C(C)C)on1	95502278	ASTUQMSXXLWKRT-GFCCVEGCSA-N	252.314	2.775	0	50	CFAA	
CC(=O)c1cc(CN(C)[C@H](C)Cc2cnccn2)cs1	97772809	IHVHMDWTJCIANW-LLVKDONJSA-N	289.404	2.804	0	50	CFAA	
CN(Cc1cncn1Cc1ccccc1)C[C@H]1CCCCO1	244874190	WWGGSNHNVXYHOU-GOSISDBHSA-N	299.418	2.932	0	50	CFAA	
O=C(CCc1ccsc1)N1CC[C@@H](O)C12CCCC2	294258006	RXPCWWFEZAKFQX-CYBMUJFWSA-N	279.405	2.587	0	50	CFAA	
CCc1ccc(C(=O)N(C)[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)o1	253606462	NMYXZIORSBHSGF-IACUBPJLSA-N	277.364	2.728	0	50	CFAA	
Cc1c(NC(=O)/C=C\C(=O)O)cccc1C(F)(F)F	602993650	OAFAILDUJXOYRR-WAYWQWQTSA-N	273.210	2.593	0	50	CFAA	
OCCn1nc(-c2ccccc2)nc1[C@H]1CC=CCC1	670472353	HQSWLALYEIULKQ-AWEZNQCLSA-N	269.348	2.761	0	50	CFAA	
C[C@@H](c1ncnn1C(C)(C)C)n1cnc2ccccc21	670459503	YHLVSPDJKJMJOB-NSHDSACASA-N	269.352	2.992	0	50	CFAA	
CCCc1nc(N[C@H](C)Cc2cccc(C)n2)no1	670456610	GZUAYKQLRYDKJU-LLVKDONJSA-N	260.341	2.769	0	50	CFAA	
Cc1nc2ccc(-c3ncnn3CC(F)(F)F)cc2[nH]1	670435715	DDHXTXLPBMVZSE-UHFFFAOYSA-N	281.241	2.692	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1	685939621	YVDASYPXKSZZQU-IXYNUQLISA-N	265.397	2.983	0	50	CFAA	
CCn1ncc(NC(=O)CCc2ccccc2OC)c1C	874820302	IWOZBOFPJRRZPS-UHFFFAOYSA-N	287.363	2.791	0	50	CFAA	
Cc1cc(C)c(NCc2ncnn2C)cc1Br	186022563	BSFRNBXVIZUOSN-UHFFFAOYSA-N	295.184	2.807	0	50	CFAA	
CO[C@H]1CN(C(=O)CSCCC(C)C)CC[C@H]1C	187944143	XSSAWHKLFUPBLA-OLZOCXBDSA-N	273.442	2.649	0	50	CFAA	
c1ccc(N2CCO[C@H](CSC3CCOCC3)C2)cc1	585118836	DUEZUSGAWFGZFN-HNNXBMFYSA-N	293.432	2.804	0	50	CFAA	
Clc1ccc(CN2CCC[C@H]2c2ccccn2)nn1	585133766	UJMHROSSIKYQTC-ZDUSSCGKSA-N	274.755	2.862	0	50	CFAA	
CSC[C@H](C)C(=O)N[C@@H](C)c1ccccc1N(C)C	585130588	VRCBMNCZUCBHSP-RYUDHWBXSA-N	280.437	2.929	0	50	CFAA	
Cc1nc2c([nH]1)C[C@@H](C(=O)N(C)Cc1ccsc1)CC2	585655741	SEXYXMFPKIZXNJ-LBPRGKRZSA-N	289.404	2.543	0	50	CFAA	
O=C(NC[C@@H](O)C1CCC1)c1scnc1C1CCCC1	576832723	RRYBKACHOXMEAR-GFCCVEGCSA-N	294.420	2.692	0	50	CFAA	
CSCC1CCN(c2cc(C(C)C)nc(N)n2)CC1	95391378	RWQRSBUJISLMKJ-UHFFFAOYSA-N	280.441	2.762	0	50	CFAA	
CC[C@H](C(=O)N[C@@](C)(CC)CC(=O)O)c1ccccc1	790472788	QJTAUAOOIWDCOM-BBRMVZONSA-N	277.364	2.940	0	50	CFAA	
Cc1csc(CNc2cc(-n3ccnc3)ncn2)c1	1612404288	YONYQNOYEJUKBI-UHFFFAOYSA-N	271.349	2.644	0	50	CFAA	
CCCN(Cc1n[nH]c(CC)n1)C1Cc2ccccc2C1	1506400169	BEUPBWGQDJDHMQ-UHFFFAOYSA-N	284.407	2.747	0	50	CFAA	
COc1ccccc1[C@@H](C)N(C)Cc1cc(O)nc(C)n1	1529152564	MNOQTSNAIJJWPN-LLVKDONJSA-N	287.363	2.692	0	50	CFAA	
c1ccc2c(Cc3nnc4n3CCSCC4)c[nH]c2c1	1775980889	KNBGMICZFDOUQR-UHFFFAOYSA-N	284.388	2.640	0	50	CFAA	
CN(Cc1cccc2cnccc12)C[C@@H]1CCC(=O)N(C)C1	1775977616	IFZJREUUBPFBKZ-AWEZNQCLSA-N	297.402	2.535	0	50	CFAA	
CC(C)O[C@H](C)c1nnc2n1Cc1ccccc1OC2	1772712075	HCMPKSJWVNKKPK-LLVKDONJSA-N	273.336	2.705	0	50	CFAA	
CCCC(=O)Nc1sc(CC)cc1C(=O)OC	13326946	PIKJBXSPDOGJNX-UHFFFAOYSA-N	255.339	2.836	0	50	CFAA	
Fc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1	19735232	KKMSCNTZDCYNSC-QGZVFWFLSA-N	270.351	2.820	0	50	CFAA	
Fc1cccc(Cc2nc(Cc3cccnc3)no2)c1	19955772	JIGCWQWLGBVTLM-UHFFFAOYSA-N	269.279	2.785	0	50	CFAA	
Cc1cc([C@H]2CCCCN2C(=O)c2ccn(C)c2C)no1	1857689640	UKVBUIZTXXSMEY-OAHLLOKOSA-N	287.363	2.997	0	50	CFAA	
CCc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)o1	221722757	WEXZZFLVIRPIKA-WXHSDQCUSA-N	291.347	2.700	0	50	CFAA	
Cc1ocnc1C(=O)N1CC[C@@]2(CCc3ccccc3O2)C1	334145408	YFSGBECAVDDWJD-KRWDZBQOSA-N	298.342	2.593	0	50	CFAA	
CC(C)CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1	26522420	JHGXEUXQJIKZMY-ZDUSSCGKSA-N	261.321	2.623	0	50	CFAA	in-vitro
Cc1nnccc1NC(=O)NCC[C@H]1CCC(F)(F)C1	930816918	QRUFQJYXUZUVNG-SNVBAGLBSA-N	284.310	2.732	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(C(=O)O)C3	1857783023	JUUJGWFGYWUOND-XQYJFSBTSA-N	295.379	2.791	0	50	CFAA	
Cc1ccc(CCCN2CCCC[C@H]2[C@@H](C)CO)cn1	952883571	NPTKVOPBYQPASJ-YOEHRIQHSA-N	276.424	2.806	0	50	CFAA	
c1ccc2sc(CN[C@@H]3CCc4n[nH]cc4C3)nc2c1	1875284859	QWBOVVUHGYCXQL-LLVKDONJSA-N	284.388	2.667	0	50	CFAA	
Cc1nc2ccccc2n1Cc1noc(C2(C)CC2)n1	1875291211	RFUBYBGSYQYKTP-UHFFFAOYSA-N	268.320	2.828	0	50	CFAA	
Cc1[nH]nc2ccc(C(=O)NCC3CC3)c(Cl)c12	1875323291	DGXQMRMAACGMPW-UHFFFAOYSA-N	263.728	2.665	0	50	CFAA	
O=Cc1cc(C=O)cc(-c2cc(C=O)cc(C=O)c2)c1	164169297	NAAGEIPGMZPBFY-UHFFFAOYSA-N	266.252	2.604	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CC(=O)OC23CCCC3)c1	610429	CGSFAAFREOQVKX-CYBMUJFWSA-N	273.332	2.809	0	50	CFAA	
CO[C@H]1CC[C@H]1Cc1nc(C)nn1-c1ccc(F)cc1	2325849166	HYACFACXPOJGAS-FZMZJTMJSA-N	275.327	2.682	0	50	CFAA	
CNc1ccc(C(=O)NCc2ccccn2)c(Cl)c1	1433581855	OTCGCELXFREGHO-UHFFFAOYSA-N	275.739	2.707	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	35577	YPBDGKTVHIVAJT-UHFFFAOYSA-N	271.272	2.676	0	50	CFAA	
COC(=O)c1cn(C(=O)c2ccco2)c2ccccc12	87070	VKRNCNLYDGJIRZ-UHFFFAOYSA-N	269.256	2.709	0	50	CFAA	
CCOC(=CNc1ccc2nsnc2c1)OCC	308930	KWPHZXAGWPBDII-UHFFFAOYSA-N	265.338	2.975	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2ccco2)c1C	461021	FQPHGAZFWMHCQC-UHFFFAOYSA-N	259.261	2.627	0	50	CFAA	
Cc1ccccc1CN1C2=NC(=O)CN2c2ccccc21	475474	RARDJDUNYUISOF-UHFFFAOYSA-N	277.327	2.718	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)Cc2nc(NC3CC3)ncc21	1459823	XWMPRLCWYGIFJR-LBPRGKRZSA-N	279.343	2.964	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)CCCOc1ccccc1	1610577	QSMXCBLORUGNJL-UHFFFAOYSA-N	298.342	2.583	0	50	CFAA	
CCCC[C@@H](Nc1ncnc2ccccc12)C(=O)O	1912276	GRSZPSULRZQMOD-GFCCVEGCSA-N	259.309	2.685	0	50	CFAA	
Cc1ccc(OC[C@H](O)CNC2CCCC2)c(C)c1	3105167	HUBOWDYNTWPWJE-OAHLLOKOSA-N	263.381	2.575	0	50	CFAA	
O=C(O)Cc1cc(Br)ccc1Br	3750723	NKZKFWYEXDBOTP-UHFFFAOYSA-N	293.942	2.839	0	50	CFAA	
CC(C)(C)NC(=O)Cn1c(C(F)(F)F)nc2ccccc21	4023818	WZRFPWQJSJXEMX-UHFFFAOYSA-N	299.296	2.970	0	50	CFAA	
Cc1ccc(O)c(NC(=O)CSc2nnc(C)s2)c1	4520759	NUDMDYXZHAQESH-UHFFFAOYSA-N	295.389	2.591	0	50	CFAA	
CCc1nnc2sc(/C=C/c3ccccc3)nn12	4665001	QBWPNQRFKYFLAF-CMDGGOBGSA-N	256.334	2.919	0	50	CFAA	
O[C@H]1/C(=C/c2ccc3c(c2)OCO3)Oc2ccccc21	4833452	WYANGWPRWZWHSX-MVMZHWFQSA-N	268.268	2.882	0	50	CFAA	
CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1	7997952	HCFDWZZGGLSKEP-QGZVFWFLSA-N	270.376	2.923	0	50	CFAA	fda
OCCOc1cccc(CN2C[C@@H]3CCC[C@H](C3)C2)c1	102814866	PVXMZNYXDJXZHB-HUUCEWRRSA-N	275.392	2.680	0	50	CFAA	
Cc1nc2sccn2c1C(=O)N(C)[C@@H](C)c1ccon1	65382637	XOCXQWBTSRVVQF-VIFPVBQESA-N	290.348	2.525	0	50	CFAA	
CC(C)SCCN1CC[C@@]2(O)CCCC[C@H]2C1	306009322	KBWLIXDSYIEKFR-KBPBESRZSA-N	257.443	2.755	0	50	CFAA	
Cc1nccn1[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccco2)C1	247965769	QKMYYTBTTCQNGD-KFWWJZLASA-N	299.374	2.752	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCc1ccsc1	248128599	MNRVFJVIBVDZAI-HUUCEWRRSA-N	292.448	2.766	0	50	CFAA	
CCc1nccn1CCCn1cc([C@@H]2CC=CCC2)nn1	67847393	SAEUNFLWXZEHFR-CQSZACIVSA-N	285.395	2.951	0	50	CFAA	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C/C=C/c1ccccc1	139971528	MBGMWALKQAKZQU-VOTDVEDPSA-N	267.328	2.651	0	50	CFAA	
Cc1cccc(C[C@@H](C)n2cnc3ccccc3c2=O)n1	32581013	FQYJZBMHGHCDBH-CYBMUJFWSA-N	279.343	2.904	0	50	CFAA	
CSCC(C)(C)C(=O)Nc1cccc2c1OCC[C@@H]2O	253397240	ROVUWWXFZCZBHI-LBPRGKRZSA-N	295.404	2.830	0	50	CFAA	
O=C(c1sccc1Cl)N1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1	71770936	IBBIFMIGIFELFT-YDRMRZIKSA-N	283.780	2.651	0	50	CFAA	
O=C(Cn1ccnc1)N[C@@H]1CCCC[C@H]1c1ccccc1	73057643	CJCUXFURUPFJKR-JKSUJKDBSA-N	283.375	2.726	0	50	CFAA	
CC(=O)c1c(C)cccc1NCc1cn2cccnc2n1	125123871	JVQYGOZQGKIKED-UHFFFAOYSA-N	280.331	2.852	0	50	CFAA	
C[C@H](C1CCN(Cc2ccsc2)CC1)N1CCOCC1	72410883	BGWODXCSHSBXBK-CQSZACIVSA-N	294.464	2.681	0	50	CFAA	
Cc1nc([C@H]2CCCCN2C(=O)N(C)C2CCCC2)n[nH]1	334477593	PJGBAVOKNMPVNV-CYBMUJFWSA-N	291.399	2.635	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1	71772518	ATJSCJKMMYMBRO-UHFFFAOYSA-N	296.370	2.757	0	50	CFAA	
CC(C)[C@@](C)(CO)NC(=O)c1cnc(-c2ccco2)s1	241383403	MVDBBWQJALZSCP-CQSZACIVSA-N	294.376	2.540	0	50	CFAA	
COCc1ccc(C(=O)O[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)o1	242302128	YPTRLIXPAQNNQY-IACUBPJLSA-N	294.347	2.786	0	50	CFAA	
O=C(O)C[C@H]1CCN(Cc2c(F)cccc2Cl)C1	89714363	BSZSFAATMTVXEG-SECBINFHSA-N	271.719	2.776	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cc2occc2[nH]1	132620206	ZQZBDOFMOJLHSA-QMTHXVAHSA-N	276.336	2.552	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1ccc(-n2ccnc2)nn1	426689866	MVWREDHGQQLSIR-UHFFFAOYSA-N	296.330	2.655	0	50	CFAA	
CC(C)(C(=O)NCc1cc2ccccc2[nH]1)N1CCCC1	426563011	CSXMVBDLMXXLDJ-UHFFFAOYSA-N	285.391	2.659	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)NCCc1scnc1C	426479828	VOFFQCOFQCNLPL-UHFFFAOYSA-N	295.330	2.588	0	50	CFAA	
COc1ncccc1CN1C[C@@H](Cc2ccccc2)CC1=O	95529410	SFXGXBRTUAATMO-HNNXBMFYSA-N	296.370	2.681	0	50	CFAA	
CCCC[C@@H]1C[C@@H]1C(=O)NCc1ncc(Cl)cn1	426550695	XOZJHJQHABDLIL-KOLCDFICSA-N	267.760	2.573	0	50	CFAA	
Cc1c(CN2CC[C@@H](N)C2)[nH]c2c(Cl)cccc12	426381820	WADDTEGBAFNZMJ-SNVBAGLBSA-N	263.772	2.663	0	50	CFAA	
CCCCSc1nc(N)cc(NC[C@H]2CCCO2)n1	95525318	DLKYXSILWJBYLA-SNVBAGLBSA-N	282.413	2.542	0	50	CFAA	
O=C(C1CCCC1)N1CCCC2(CCOCC2)C1	335744862	RNXNUUKDGUALTJ-UHFFFAOYSA-N	251.370	2.596	0	50	CFAA	
COC(=O)Cc1cccc(-c2cccc(C(=O)OC)c2)c1	97757263	HGOCROOAMDTZTB-UHFFFAOYSA-N	284.311	2.856	0	50	CFAA	
Cc1ccc(CNC(=O)CC2CC2)c2cccnc12	244633325	GAZVZNVWDCRPQL-UHFFFAOYSA-N	254.333	2.960	0	50	CFAA	
Cc1cc(NC(=O)NC[C@H](C)c2ncc(C)s2)no1	182708350	OLYAAUBBQMZNCY-ZETCQYMHSA-N	280.353	2.673	0	50	CFAA	
C[C@@H](NCC(C)(C)N1CCOCC1)C1=CCCCC1	952980363	KCELYJZAYXDQLX-CQSZACIVSA-N	266.429	2.576	0	50	CFAA	
COC(=O)c1cnc2ccc(Br)cc2c1	95830073	CXRJGHYVBAPYRL-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	in-vitro
COc1cccc(C(=O)N2C[C@@H](C3CC3)[C@@H]2C2CC2)c1	408520783	WYZQOMWXJRHWFK-HOTGVXAUSA-N	271.360	2.956	0	50	CFAA	
Cc1nc(C(=O)NCC(Cl)=C(Cl)Cl)c(C)o1	408522237	FTTHYEAGUXMXBD-UHFFFAOYSA-N	283.542	2.907	0	50	CFAA	
Cc1ccc([C@H](C)NCC[C@H](C)[S@](C)=O)s1	211269513	RKHYJZHXIBQOFN-MMPTUQATSA-N	259.440	2.864	0	50	CFAA	
C[C@H](C(=O)N1CCC(C(=O)O)CC1)c1cccc(Cl)c1	269126241	JLFHUABRVUIXKE-JTQLQIEISA-N	295.766	2.767	0	50	CFAA	
CC(C)n1ncnc1CNC(=O)C1CCC(C)(C)CC1	408063044	SMBMPIIBBLWNHO-UHFFFAOYSA-N	278.400	2.692	0	50	CFAA	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)ccc1F	170604851	ZLWPKUBIGDUYCS-VXGBXAGGSA-N	293.725	2.930	0	50	CFAA	
Cc1nc(CN2CCOC[C@H]2c2ccc(F)cc2)co1	660736619	IXVSNYWBNHVQDV-HNNXBMFYSA-N	276.311	2.696	0	50	CFAA	
CC(C)c1cc(NCC2(N(C)C)CCCC2)ncn1	95352633	JIWMVOGGSJQWKK-UHFFFAOYSA-N	262.401	2.886	0	50	CFAA	
Cn1ccc(-c2nc(CNc3cccnc3)cs2)n1	1657360546	QRRNGMGMLZNQDY-UHFFFAOYSA-N	271.349	2.551	0	50	CFAA	
COc1cc(N)c(I)cc1Cl	221287929	NXNZZMXKYSZKKX-UHFFFAOYSA-N	283.496	2.535	0	50	CFAA	in-vitro
Cc1cc(C(=O)NCCCCOC(C)C)ccc1O	228840944	RTVAIFTUUDEOPE-UHFFFAOYSA-N	265.353	2.636	0	50	CFAA	
O=C(Cc1noc(C2CC2)n1)Nc1ccccc1Cl	264626099	WPXZPDYJBBOSOY-UHFFFAOYSA-N	277.711	2.782	0	50	CFAA	
Cc1cc2c(cc1C)C(N1CCOCC1)=NC(C)(C)C2	5541713	WWZHIFPQMCFCIK-UHFFFAOYSA-N	272.392	2.717	0	50	CFAA	
CCCNCC[C@H]1CCC(=O)N1C1Cc2ccccc2C1	12453286	RTVFNAIYFXFHNN-MRXNPFEDSA-N	286.419	2.535	0	50	CFAA	
Cc1cccc(NC(=O)COc2ccc3c(c2)CCC3)n1	13746174	SSSNTORMECZYLL-UHFFFAOYSA-N	282.343	2.896	0	50	CFAA	
Cc1sc2ncc(C(=O)Nc3ccccc3)c(=O)n2c1C	16652211	NIVKVGBILOILHP-UHFFFAOYSA-N	299.355	2.625	0	50	CFAA	
CC(C)Cc1n[nH]c(SCC(=O)c2ccccc2)n1	18275987	BHEJGOSWVUEDNR-UHFFFAOYSA-N	275.377	2.978	0	50	CFAA	
c1cc2cc(c1)OCCCNCCN1CCCC[C@@H]1CC2	1857703359	JJFQLEKVUWYKSP-QGZVFWFLSA-N	288.435	2.846	0	50	CFAA	
Cc1cc(C)cc([C@@H](C)NC(=O)Nc2cccnn2)c1	151932888	XSHGGNOJJKTHRZ-GFCCVEGCSA-N	270.336	2.976	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C[C@H]1C(=O)OCc1ccccc1	725326536	UMOUHNIVZQIWEP-OLZOCXBDSA-N	291.347	2.643	0	50	CFAA	
CC1(C)C[C@@H]1NC(=O)N1CCC[C@@H]1c1cccnc1	334600948	HIIWRXDEWCHSIM-OLZOCXBDSA-N	259.353	2.727	0	50	CFAA	
Cc1cc2ncc(C(=O)N3C[C@H](C)CC[C@H]3C)c(C)n2n1	266456853	GCQCSHLRVCLCSM-ZYHUDNBSSA-N	286.379	2.607	0	50	CFAA	
COc1cc(COc2ccc3c(c2)CCCC(=O)N3)on1	902317681	YWRAYVDGHHBLJO-UHFFFAOYSA-N	288.303	2.537	0	50	CFAA	
CCn1nc(C2CC2)cc1C(=O)N(C)c1ccc(F)cn1	905883265	RAOOZIDRWGHQID-UHFFFAOYSA-N	288.326	2.591	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](c2nc(C)c(C)s2)C1	848979033	IVUSJWYKTIIZNM-LLVKDONJSA-N	250.367	2.652	0	50	CFAA	
C[C@@H](N[C@H]1COc2ccc(F)cc21)c1ccnc(O)c1	1875253861	ZMFHADAFCYTIMM-RNCFNFMXSA-N	274.295	2.711	0	50	CFAA	
c1ccc(-n2ncc(NCc3nc4c(s3)CCC4)n2)cc1	1875284427	ZAKOJPQJPBPGPC-UHFFFAOYSA-N	297.387	2.825	0	50	CFAA	
Fc1ccc(CN2CCN(C3CCCC3)CC2)cc1	19334207	WZOZFNNZFHHHJW-UHFFFAOYSA-N	262.372	2.886	0	50	CFAA	
Cc1ncsc1CN1CCC[C@H](c2ccncn2)C1	670458227	GRFOIXAATROPMD-LBPRGKRZSA-N	274.393	2.621	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	49509	FQUQPHMPMAOXCY-UHFFFAOYSA-N	289.718	2.999	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1C=CCC1)c1ccc2n[nH]cc2c1	2325773538	RYTCPIJTPJAWQI-MNOVXSKESA-N	255.321	2.706	0	50	CFAA	
CC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1	172385	ACNVYECYPGKMHB-UHFFFAOYSA-N	275.329	2.690	0	50	CFAA	
CC(C)(C)c1csc(NC(=O)[C@@H]2CCCO2)n1	413623	IUVBXWLTPFLBIX-QMMMGPOBSA-N	254.355	2.558	0	50	CFAA	
CCOc1ccc(C(=O)NCCCN(CC)CC)cc1	2170250	FGKTUCXGNLCAFR-UHFFFAOYSA-N	278.396	2.547	0	50	CFAA	
CCC(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1	2878907	SMRILPHRLAKSGP-UHFFFAOYSA-N	281.352	2.631	0	50	CFAA	
O[C@@]1(c2ccccc2)N=C(Cl)Oc2ccccc21	3091451	YMQNFDYKAHULHM-CQSZACIVSA-N	259.692	2.867	0	50	CFAA	
CC[C@H](C)c1ccccc1N1C[C@H](C(=O)O)CC1=O	3326669	AORNSVSZZRQDEM-WDEREUQCSA-N	261.321	2.638	0	50	CFAA	
Brc1cccc(CNC[C@H]2CCCO2)c1	4657488	MODSMIPXXVAJJP-GFCCVEGCSA-N	270.170	2.718	0	50	CFAA	
O=C(NCc1ccco1)NC(=O)c1ccc(Cl)cc1	6700895	MXLJTTRALSMUPV-UHFFFAOYSA-N	278.695	2.573	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)NC(C)(C)C	2793392	PDYPSWJPCCWJJB-QMMMGPOBSA-N	291.317	2.761	0	50	CFAA	
O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1C1CCCCC1	100544309	ZJJNIUBIMNOBCI-RYUDHWBXSA-N	267.756	2.837	0	50	CFAA	
CC(=O)c1csc(C[C@@H](C)n2cc(Cl)cn2)n1	416404228	PVLXQAQCCMTUTF-SSDOTTSWSA-N	269.757	2.999	0	50	CFAA	
Cc1cc(CN(C)CC[C@@H](N)C(C)C)ccc1F	133405081	SAAHHGLWEMNQJR-OAHLLOKOSA-N	252.377	2.939	0	50	CFAA	
Cc1noc(CN2CCC[C@H](CC(F)(F)F)C2)n1	420944609	JNMCZFCPHIBMKK-SECBINFHSA-N	263.263	2.542	0	50	CFAA	
CC[C@H](N[C@@H](C)c1cccc(O)c1)c1noc(C)n1	252498185	QWGXUIBOQUJAEM-ZANVPECISA-N	261.325	2.886	0	50	CFAA	
CC[C@H](F)CN1CCO[C@@H](c2nc(C)cs2)C1	253429204	SHQDLTBQFMZJAC-WDEREUQCSA-N	258.362	2.573	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)NC1CCOCC1	77437356	JOFLUTLLKHDCBD-UHFFFAOYSA-N	281.783	2.958	0	50	CFAA	
Cc1nccn1[C@H](C)CC(=O)NCC1=CCCCC1	71751929	SSTGQIDIPXNEGP-GFCCVEGCSA-N	261.369	2.759	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)N1CCC[C@@H](C)C1	72433278	SLFWQFAHTOLBHI-CHWSQXEVSA-N	277.364	2.721	0	50	CFAA	
CN([C@H]1C=CCCC1)[C@H](CC(N)=O)c1ccccc1	280246321	BFOLBTPTFZXOJN-LSDHHAIUSA-N	258.365	2.644	0	50	CFAA	
CSc1ccc(C)c(NC(=O)CC[C@@H]2CCC(=O)N2)c1	450422745	WADLFMPHWZKSGB-NSHDSACASA-N	292.404	2.714	0	50	CFAA	
Cc1cccc(CNC(=O)NCc2cnn3ccccc23)c1	72163431	RAWDSDRHKXHIBJ-UHFFFAOYSA-N	294.358	2.642	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1C(=O)O	237722684	UGXVCRNWBOFEMK-UHFFFAOYSA-N	297.310	2.880	0	50	CFAA	
COc1ccccc1[C@@H]1CCCN1c1ccnc(C(N)=O)c1	132093628	VWXOUOAWTLGNOO-HNNXBMFYSA-N	297.358	2.531	0	50	CFAA	
CC(C)[C@@H](CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1	220383691	PKWFASJPICYIMC-LLVKDONJSA-N	287.718	2.708	0	50	CFAA	
CN(C)[C@H]1CCCCN(C(=O)Cn2ccc3ccccc32)C1	82106481	KVPPCAVNIRWFBO-INIZCTEOSA-N	299.418	2.584	0	50	CFAA	
CCc1cc(C(=O)N2CCC(c3n[nH]cc3C)CC2)ccn1	220252375	ZDYFXEQAJISEQD-UHFFFAOYSA-N	298.390	2.695	0	50	CFAA	
C[C@H](NC(=O)CC1CC(C)(C)NC(C)(C)C1)c1cnc[nH]1	426541659	UWGQCPXYJUAHKL-NSHDSACASA-N	292.427	2.534	0	50	CFAA	
CCNc1c(N)cc(C(=O)OCC)cc1Br	95496103	XEOPOBFMFHLLHG-UHFFFAOYSA-N	287.157	2.640	0	50	CFAA	
CN(Cc1cnn(C)c1)Cc1c[nH]c(CC2CCCC2)n1	97797241	OBSQFYSQQGCDMO-UHFFFAOYSA-N	287.411	2.508	0	50	CFAA	
CC[C@@H](Nc1nnc(C(C)(C)C)o1)c1ccnn1C	95355783	SEGODVILWODGSI-SECBINFHSA-N	263.345	2.664	0	50	CFAA	
C=CC(=O)Oc1ccc(/C=C/c2cc[n+](C)cc2)cc1	526061665	WXPMUYJTRFRBCY-SNAWJCMRSA-N	266.320	2.773	0	50	CFAA	
COc1ccc(-c2ccc(C(=O)N3CCCCC3)o2)cn1	96147892	GMULBLYDJYZNDQ-UHFFFAOYSA-N	286.331	2.976	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H]1[C@@H]3CC=CC[C@H]3C(=O)N1CC2	247920708	CDEBJPXHVFFDPH-XNJGSVPQSA-N	299.370	2.726	0	50	CFAA	
CNC(=O)CN(Cc1ccc(C)s1)C1CCCC1	244899365	ZIPTXLWMNKSLHU-UHFFFAOYSA-N	266.410	2.547	0	50	CFAA	
C[C@@H]1CN(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)C[C@@H](C)O1	245227735	MRYZKUUYIOAOBR-LFRCEIEQSA-N	292.467	2.749	0	50	CFAA	
O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cn1	182731187	PXRTZYDSLSEHTJ-AWEZNQCLSA-N	299.349	2.620	0	50	CFAA	
Fc1cccc(-c2cc(CN[C@@H]3CCCOC3)on2)c1	534647331	HZMHPURINKXWHI-CYBMUJFWSA-N	276.311	2.749	0	50	CFAA	
C[C@H](CCN1CCN(C)CC1)Nc1ccnc2ccccc12	184828212	ZKNXXPMEOIRUFM-OAHLLOKOSA-N	298.434	2.673	0	50	CFAA	
CCc1ocnc1C(=O)N[C@@H](c1ncccc1C)C1CC1	299766897	GRSMAEZHJYPIRZ-CQSZACIVSA-N	285.347	2.822	0	50	CFAA	
CC(C)c1nc(CNC(=O)CCCc2cn[nH]c2)cs1	299796579	RHNUBZXBLQXDTM-UHFFFAOYSA-N	292.408	2.629	0	50	CFAA	
CC[C@@H](NC(=O)CCn1ccnc1C)c1cc(C)ccn1	299797460	ARURXXCDXABQFL-CQSZACIVSA-N	286.379	2.553	0	50	CFAA	
Cc1cc(C)c2ncn(CCCn3cccc3)c(=O)c2c1	584885854	ZQEJQJRUQJRQDO-UHFFFAOYSA-N	281.359	2.905	0	50	CFAA	
COc1ccc(CC[C@@H](C)NCc2csc(=N)[nH]2)cc1	584886126	SMEHXXMKHSRZKF-LLVKDONJSA-N	291.420	2.675	0	50	CFAA	
C[C@H](CCc1ncnn1-c1cccc(F)c1)N1CCCC1	670461032	KQCYLJHRKOPFKK-CYBMUJFWSA-N	288.370	2.823	0	50	CFAA	
C[C@@H](c1ccc(Cl)cc1)n1cc([C@H](O)C2CC2)nn1	849150059	KRELIRSHMFYKSW-LKFCYVNXSA-N	277.755	2.984	0	50	CFAA	
O=C(NC[C@H]1COc2ccccc2C1)[C@@H]1C[C@H]2CC[C@H]1C2	685939793	KZCTYQUYCIDOGG-RZLSGREXSA-N	285.387	2.790	0	50	CFAA	
C[C@@H]1CN[C@H]([C@@H]2CC[C@H](C(F)(F)F)NC2)[C@H](C)C1	757211139	JOHIBZFLEHXBNV-KQSJRHEJSA-N	264.335	2.551	0	50	CFAA	
COc1ccc(-c2nnc(C)o2)cc1NC(=O)c1ccc[nH]1	952864011	XMNZWAKDTSXNCT-UHFFFAOYSA-N	298.302	2.634	0	50	CFAA	
CCCC[C@@H](c1cccnc1)N(C)C(=O)CN1CCCC1	952966984	XZBJOJHALQHIGM-INIZCTEOSA-N	289.423	2.867	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CC=C[C@H]2CC)cc1	952990726	WNWFSEWDGTXXQT-CYBMUJFWSA-N	265.378	2.588	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@H]1CCCO[C@H]1C(C)C	408474950	ZZVCPPHTAQIQLW-FZMZJTMJSA-N	280.368	2.935	0	50	CFAA	
CCCC[C@H](C)C(=O)Nc1ccc(O[C@@H]2CC(=O)N2)cc1	408520744	VGWCKKMMFWAJHS-XHDPSFHLSA-N	290.363	2.676	0	50	CFAA	
C[C@H]1CCCCN(C(=O)Nc2ccc(F)nc2)C1	187595994	MHRVIFOIBXPZPU-JTQLQIEISA-N	251.305	2.875	0	50	CFAA	
CNC[C@H](C)C(=O)N(C1CC1)[C@H](C)c1ccccc1F	170048786	AHKBMTMDMPLUFR-NWDGAFQWSA-N	278.371	2.733	0	50	CFAA	
Cc1ccc([C@@H]2C[C@H](C)N(C(=O)c3ccnnc3)C2)cc1	278912801	JRVPVUWNEHYCEM-XJKSGUPXSA-N	281.359	2.803	0	50	CFAA	
Cc1ncc([C@H](C)NCC(C)(C)C2(O)CCOCC2)s1	669429902	NTZHPHLUPGOUSK-NSHDSACASA-N	298.452	2.670	0	50	CFAA	
Clc1ccc(CN2CCC[C@@H]2c2ccccn2)nn1	585133765	UJMHROSSIKYQTC-CYBMUJFWSA-N	274.755	2.862	0	50	CFAA	
COc1ccc2c(c1OC)C(C)=N[C@H](CC(C)C)C(=O)N2	1615057660	GIGJXQSKOUMTEY-GFCCVEGCSA-N	290.363	2.880	0	50	CFAA	
CCc1nn(C)cc1N[C@@H](C)c1csnc1OC	1776007142	RCBGKVIUFKWQFJ-QMMMGPOBSA-N	266.370	2.621	0	50	CFAA	
O=C(COc1ccccc1F)Nc1cccc(F)c1	314738	HFFBVLSCTJIJDZ-UHFFFAOYSA-N	263.243	2.982	0	50	CFAA	
COc1ccccc1NC(=O)CCN1CCCCCC1	176538	HZVIOVKMNNTTGS-UHFFFAOYSA-N	276.380	2.900	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1c(Cl)cccc1Cl	53887	ZBWTXYMREBJGLL-SNAWJCMRSA-N	260.076	2.573	0	50	CFAA	
O=C(O)c1ccc(C(F)(F)F)nc1Br	19616100	YLKWDJIZOAKOIM-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	in-vitro
Cc1cc(=O)[nH]c(SCCOc2ccc(C)c(C)c2)n1	5042732	VQKAMTKREUUOAW-UHFFFAOYSA-N	290.388	2.866	0	50	CFAA	
CCOc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1	5226749	MPVXZTFQWJTGMG-GFCCVEGCSA-N	270.332	2.971	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1	5549854	FIZSBYPWZREXDS-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
CNC(=O)Cc1ccc(NC(=O)CCc2ccccc2)cc1	13716880	YNMXTSYLLBCAGJ-UHFFFAOYSA-N	296.370	2.546	0	50	CFAA	
COc1cccc(CNCC[C@H]2CCC(=O)N2C(C)C)c1	14993500	PGIMBNJBLAGBIL-OAHLLOKOSA-N	290.407	2.574	0	50	CFAA	
Cc1cc(=O)[nH]c(=O)n1-c1ccc(Oc2ccccc2)cc1	16579009	CVMPQHOVYJAKSE-UHFFFAOYSA-N	294.310	2.627	0	50	CFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CNC(=O)C1CC1	229802636	SXYSPAQGFFERFW-XBFCOCLRSA-N	281.396	2.517	0	50	CFAA	
Cc1nnc2ncc(-c3cnc4cccc(F)c4c3)cn12	1875246032	XTQPWJXNFZKUOZ-UHFFFAOYSA-N	279.278	2.787	0	50	CFAA	
COc1cccc(C(=O)NCCc2ccccc2)c1	2568864	JKQUHWXPSSKFPQ-UHFFFAOYSA-N	255.317	2.668	0	50	CFAA	
CC[C@@H](Sc1nc(O)cc(-c2ccccc2)n1)C(=O)O	8772866	ZQGHKROKTTUQHF-LLVKDONJSA-N	290.344	2.805	0	50	CFAA	
CC(C)ONC(=O)c1cnc(Cl)cc1C(F)(F)F	1119616214	HMFUVJXAHWVLJV-UHFFFAOYSA-N	282.649	2.824	0	50	CFAA	
C[C@H](CNC(=O)c1ccns1)COCc1ccccc1	952992586	AGCZRDYDJDWVDN-GFCCVEGCSA-N	290.388	2.726	0	50	CFAA	
Cc1nc(=N)[nH]cc1C(=O)N[C@@H](CC(C)C)c1ccccc1	1875278362	SOWMCMATYCBNAJ-HNNXBMFYSA-N	298.390	2.715	0	50	CFAA	
CC(C)[C@@H](c1ccccc1)c1nc([C@@H]2CNCCO2)no1	1875253299	SYUNHULRVXYTOP-KBPBESRZSA-N	287.363	2.518	0	50	CFAA	
Cc1cnccc1[C@@H](C)NCc1ncnn1C(C)(C)C	1875285429	NEMSGUQCOUFLIP-GFCCVEGCSA-N	273.384	2.587	0	50	CFAA	
C[C@@H](NC(=O)N1CCC1)c1ccc2ccn(C)c2c1	1875304767	USOUGCVQYBEEAI-LLVKDONJSA-N	257.337	2.655	0	50	CFAA	
CO[C@H]1CCN(c2ccccc2[S@@](=O)C(F)(F)F)C1	1775999485	UMOSCQQSBJJZTR-ZRNGKTOUSA-N	293.310	2.539	0	50	CFAA	
Cc1ccnc(N2N=C(c3ccccc3)[C@H](C)C2=O)c1	128149991	SEJDIWUCHMEULI-LBPRGKRZSA-N	265.316	2.777	0	50	CFAA	
CCC[C@H](CC(=O)O)NC(=O)CSc1ccccc1C	135735280	RIKHRSBSOWHKGT-GFCCVEGCSA-N	295.404	2.847	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1	136310089	RVECSYHWENYMLT-AUZPSNTRSA-N	273.332	2.680	0	50	CFAA	
C[C@@H](O)c1ccc(CNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1	250230276	IXYDQJJWXXTTRR-SHPPOPEUSA-N	273.376	2.792	0	50	CFAA	
Cc1cc([C@@H]2CCCN2CCc2ccccn2)no1	74085484	CUTYCVPDGOKIST-HNNXBMFYSA-N	257.337	2.758	0	50	CFAA	
NC(=O)c1ccc(NCC2Cc3ccccc3C2)cc1	788843672	PYXKPUFSEYYUCI-UHFFFAOYSA-N	266.344	2.612	0	50	CFAA	
Cc1cc(-c2nnc3n2CC[C@H](C(C)(C)C)CC3)n[nH]1	2100556734	GGNDWKAJNZQGDQ-LLVKDONJSA-N	273.384	2.975	0	50	CFAA	
O=C(O[C@H]1C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1)c1conc1C1CCC1	2325807198	HJAJXIGDZNTJDE-OMRNGCIESA-N	289.331	2.665	0	50	CFAA	
Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2)n1	73869	XRISSHSHRQQMOF-UHFFFAOYSA-N	291.738	2.764	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1	209841	CTZWJTPVNUHRKA-UHFFFAOYSA-N	286.356	2.890	0	50	CFAA	
C[C@H](CNC[C@H]1CCCO1)COc1ccccc1F	312226	OGHRAOHFMRHTKI-CHWSQXEVSA-N	267.344	2.609	0	50	CFAA	
COc1ccc(C(=O)COc2ccccc2O)cc1	390952	WVRCOHLROJDEMO-UHFFFAOYSA-N	258.273	2.663	0	50	CFAA	
CC(=O)c1ccc(NC(=O)Nc2ccc(C(N)=O)cc2)cc1	610292	CJVGXQONQKNVQM-UHFFFAOYSA-N	297.314	2.632	0	50	CFAA	
Cc1cc(C)n(C(=O)CC[C@@H]2COc3ccccc3O2)n1	615917	WHYTXTOVMXXBCR-CYBMUJFWSA-N	286.331	2.760	0	50	CFAA	
COC[C@@H](C)NC(=O)C(C)(C)Oc1ccc(Cl)cc1	2735028	JTHYVAYKRBNVKS-SNVBAGLBSA-N	285.771	2.649	0	50	CFAA	
CC(=O)c1c(C)n(CC(=O)NC(C)C)c2ccccc12	2877205	QUUHHGTTZLGNSM-UHFFFAOYSA-N	272.348	2.677	0	50	CFAA	
O=C1NCC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	3999262	JMIDETFMZFEBIU-INIZCTEOSA-N	277.327	2.649	0	50	CFAA	biogenic
CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1	4168691	IYDDEPAMENQFDL-UHFFFAOYSA-N	278.371	2.950	0	50	CFAA	
O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccccc1	4425618	JERBYSUMEPBCKC-UHFFFAOYSA-N	291.416	2.934	0	50	CFAA	
Cc1ccccc1OCCn1nnc2ccccc21	4487642	MBKDDMLCBUMPMR-UHFFFAOYSA-N	253.305	2.819	0	50	CFAA	
COc1cc(C)c(CN(C)C2CCN(C)CC2)cc1C	4838187	QMJLBLRTFUFKJP-UHFFFAOYSA-N	276.424	2.838	0	50	CFAA	
COC1(C(F)(F)F)CCN(C(=O)[C@H](C)CSC)CC1	416268153	GDGLTQSEBQVDLU-SECBINFHSA-N	299.358	2.555	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NC(=O)c1cc(C)ccc1C	20726243	TUXRFBKIFFNWTM-AWEZNQCLSA-N	271.364	2.709	0	50	CFAA	
CCn1cncc1-c1nc2c([nH]1)c(-c1ccccc1)nn2C	20206012	RFBRZTGKZKJQRJ-UHFFFAOYSA-N	292.346	2.847	0	50	CFAA	
C[C@@H](O)C[C@@H](C)NC1CC(c2cccc(F)c2)C1	228073497	ABYOZGBRRQTJDH-HVYTVYHTSA-N	251.345	2.821	0	50	CFAA	
CC[C@H](O)Cn1ccc(-c2cccc(-c3cncnc3)c2)n1	20205473	IYWWJZRVVXFWJH-INIZCTEOSA-N	294.358	2.778	0	50	CFAA	
Cc1ocnc1-c1noc([C@@H]2CC(=O)Nc3ccccc32)n1	351061551	NXIUOFJHWBBPQI-SNVBAGLBSA-N	296.286	2.507	0	50	CFAA	
CCn1cc(-c2cccc(CN3CCOCC3)c2)c(C)n1	67605328	YGFOODCYCHQSLJ-UHFFFAOYSA-N	285.391	2.711	0	50	CFAA	
C=CC(=O)NCc1ccc(C(=O)NC2CCCCC2)cc1	299076325	XLKRZFUOZAFCQB-UHFFFAOYSA-N	286.375	2.551	0	50	CFAA	
CO[C@H](C)C(=O)OCc1snc(Cl)c1Cl	253424432	FWFRPDATMZGJAK-SCSAIBSYSA-N	270.137	2.528	0	50	CFAA	
C[C@@H]1CN(C)C[C@H]1C(=O)N[C@H]1C[C@@H](C)c2ccccc21	253432411	YYMZOAOKBYQABS-BHTHQVBYSA-N	272.392	2.549	0	50	CFAA	
COc1c(F)cc(CN2CCC[C@H](N(C)C)CC2)cc1F	216145662	ZQYSSZHTGYUETI-ZDUSSCGKSA-N	298.377	2.890	0	50	CFAA	
CC[C@@H]1CN(CC)CCN1Cc1cccc(-n2cccn2)c1	449565475	INLHZXLFBFVHJJ-QGZVFWFLSA-N	298.434	2.788	0	50	CFAA	
CC[C@@H](Oc1cc(C)ccc1C)C(=O)NC[C@H]1CCCO1	30854472	QVYXFJYMWHYWPN-HUUCEWRRSA-N	291.391	2.756	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN1CCO[C@@H]2CCCC[C@H]21	215769301	ZGELSMDEHNBBCI-ZIAGYGMSSA-N	297.830	2.779	0	50	CFAA	
Cc1cnc(CN(C)Cc2cccc(Cn3cccn3)c2)[nH]1	215741366	GWLMFXWVOKTIRN-UHFFFAOYSA-N	295.390	2.595	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@@H]2CC23CCCC3)CCN(C2CCC2)C1	335704957	WWSBJZPVZXTGDH-HOCLYGCPSA-N	290.451	2.900	0	50	CFAA	
Cc1nc(-c2cccnc2)sc1-c1ccnc(N)n1	217349015	RUEAPDROQMHUHR-UHFFFAOYSA-N	269.333	2.553	0	50	CFAA	
O=C(NCc1ccc2sccc2c1)[C@H]1[C@H]2OCCC[C@@H]21	378001704	BMCCBAHTRYWKDA-YUELXQCFSA-N	287.384	2.943	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2cc(C)n(C)c2C)C1	223694113	FYCHOKMBCRMDRR-OAHLLOKOSA-N	292.423	2.921	0	50	CFAA	
Cn1c(SCC2CCCCC2)nnc1C1CCNCC1	426470496	CMAGLGOALDLTMN-UHFFFAOYSA-N	294.468	2.955	0	50	CFAA	
CC(C)[C@H]1C=CCN1C(=O)NCc1ccc2c(c1)OCO2	426444647	QKIJWYOPLGSRBM-CYBMUJFWSA-N	288.347	2.521	0	50	CFAA	
NC(=O)c1c(F)cccc1-c1cccc2c1OCC2	96140865	NXKDZPMRJWRZCC-UHFFFAOYSA-N	257.264	2.527	0	50	CFAA	
CC(C)C[C@@H](O)c1ncnn1Cc1ccc(F)cc1	91830462	GSJMARREKLDUAK-CYBMUJFWSA-N	263.316	2.545	0	50	CFAA	
O=C(O)c1cccc([C@H]2CCCN(C(=O)c3ccc[nH]3)C2)c1	95388216	NZKLSYDAIKMTAS-AWEZNQCLSA-N	298.342	2.733	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@H]3CC34CC4)CC2)c1	97334285	UNCDDZKZOFSOLD-CQSZACIVSA-N	255.361	2.986	0	50	CFAA	
Cc1[nH]nc(CN(C)CCC[C@@H]2CCCO2)c1Cl	97730185	SOPPZPHMHKHCJV-LLVKDONJSA-N	271.792	2.763	0	50	CFAA	
CCc1ncc(CN(C)Cc2cccc(CN(C)C)c2)cn1	97360191	XRVUMYXQVFIFRT-UHFFFAOYSA-N	298.434	2.733	0	50	CFAA	
O=C1Nc2c(C(F)(F)F)cccc2C12CCOCC2	236111177	OOTUYXQYDKIMBC-UHFFFAOYSA-N	271.238	2.706	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCc1ccncc1	91619930	NTOBGZDDMYBIRZ-HNNXBMFYSA-N	266.344	2.818	0	50	CFAA	
CCNC(=O)c1ccnc(-c2ccc(OC)cc2C)c1	97098820	RMAUIWPSBGUNLV-UHFFFAOYSA-N	270.332	2.815	0	50	CFAA	
CN1CCCCC[C@H]1C(=O)NCc1cccc(Cl)c1F	97578662	DLICXYKBBMAWGX-ZDUSSCGKSA-N	298.789	2.970	0	50	CFAA	
CO[C@@H]1CC[C@H]2OCCN(Cc3c(F)cccc3F)[C@H]2C1	247256106	XKSINYBMTSAHGQ-XFBWCDHKSA-N	297.345	2.733	0	50	CFAA	
Cc1n[nH]c(CN(Cc2ccccc2Cl)C2CC2)n1	244795734	RMQKZXSBRYMAQH-UHFFFAOYSA-N	276.771	2.931	0	50	CFAA	
CCC1=NO[C@H](CN(C)Cc2ccccc2-n2cccn2)C1	252481673	CQFIKXHXZKDGDL-INIZCTEOSA-N	298.390	2.859	0	50	CFAA	
CO[C@H](C)c1cccc(-c2nc(C)cc(C(=O)O)n2)c1	534577727	KAVJALIZFSKVNS-SNVBAGLBSA-N	272.304	2.858	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CCC(F)CC3)n[nH]2)cc1	826535559	QRAYNRKMNCJSDN-UHFFFAOYSA-N	287.338	2.959	0	50	CFAA	
CCOc1ccc(OCc2nc(C)n(CC)n2)cc1	670444585	VEMRSVLVGDFSRC-UHFFFAOYSA-N	261.325	2.584	0	50	CFAA	
CCCCn1ncnc1[C@@H]1COc2c(cccc2OC)C1	670452459	XPOHIHFLNLHDGA-ZDUSSCGKSA-N	287.363	2.806	0	50	CFAA	
CCN(Cc1ccccc1)c1ccc(CC(=O)O)cc1N	675068337	XBLGXTCUOYRYJF-UHFFFAOYSA-N	284.359	2.922	0	50	CFAA	
O=C(Nc1ccccc1CO)OCc1ccccc1	49361739	BAHVJNBWUFANQH-UHFFFAOYSA-N	257.289	2.928	0	50	CFAA	in-vitro
COc1cccc([C@H]2CCCN2C(=O)CCc2cn[nH]c2)c1	952976666	HBSPFIMMONENTE-MRXNPFEDSA-N	299.374	2.715	0	50	CFAA	
CC(C)Oc1ccccc1CN1CCCN(C)CC1	269357244	NIHUSIFIDGSJPR-UHFFFAOYSA-N	262.397	2.611	0	50	CFAA	
Fc1ccc(C2(CNC3=NCCN3)CCCC2)c(Cl)c1	186011979	ARDRDDRZYOLWCE-UHFFFAOYSA-N	295.789	2.840	0	50	CFAA	
CCn1nccc1CN1CCC[C@@H]1c1nc2c([nH]1)CCCC2	275707228	XZHHBTVSDWIHLT-MRXNPFEDSA-N	299.422	2.842	0	50	CFAA	
COc1ccccc1CNc1nnc([C@@H]2CCCO2)o1	170592190	LKGUYQNNRLDOHQ-LBPRGKRZSA-N	275.308	2.542	0	50	CFAA	
C[C@@H]1CCCc2ccccc2[C@@H]1NC(=O)c1cnsn1	170596176	UWNNMKVTSSBWIK-QMTHXVAHSA-N	287.388	2.982	0	50	CFAA	
OCc1cccc(NCc2ccc(N3CCCC3)nc2)c1	170606927	SRMYAOUJFXBEAF-UHFFFAOYSA-N	283.375	2.786	0	50	CFAA	
Cc1nc2ccc(NC(=O)[C@H]3CCCOC3)cc2o1	170790522	FYDQPESXNMCINY-JTQLQIEISA-N	260.293	2.501	0	50	CFAA	
CC[C@H](C(=O)O)N1CCN(c2cc(Cl)ccc2C)CC1	191425113	ZVOJGPLFFPQHIY-CYBMUJFWSA-N	296.798	2.634	0	50	CFAA	
CO[C@@H]1CCC[C@H](CC(=O)Nc2cc(C(=O)O)cs2)C1	668283779	XJLQWUMZPQMYFP-GXSJLCMTSA-N	297.376	2.980	0	50	CFAA	
Cn1c(C[S@](=O)c2ccccc2F)nnc1C1CCC1	194504101	HOFBGPMEZHUPAT-FQEVSTJZSA-N	293.367	2.530	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1F	584907972	XWOVQOZDDNFLHH-ZKQHCESOSA-N	291.322	2.552	0	50	CFAA	
COC(=O)[C@@H](c1cccc(O)c1)N(C)Cc1ccoc1C	585117343	YZVSPWVCCRAKSE-OAHLLOKOSA-N	289.331	2.640	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CCCN2CCCC[C@H]12	655857298	RZHOLEWXNPIDNH-CHWSQXEVSA-N	265.426	2.558	0	50	CFAA	
O=C(Nc1cnc(-c2ccccc2)s1)c1ncccn1	768761730	LBOJNUYOTFLHJI-UHFFFAOYSA-N	282.328	2.852	0	50	CFAA	
CC1(N)CCN(C(=O)c2csc3ccccc23)CC1	646994997	CSMGNMCXICJVHC-UHFFFAOYSA-N	274.389	2.855	0	50	CFAA	
Cc1c(F)cc(F)cc1I	145818868	AKWRGQLQFYKOAV-UHFFFAOYSA-N	254.017	2.878	0	50	CFAA	in-vitro
COc1cncc(C(=O)N(C)c2ccccc2)c1C	35270340	QMQINRHRYARUDT-UHFFFAOYSA-N	256.305	2.675	0	50	CFAA	in-vitro
CC1(C)[C@@H](C(=O)Nc2nccs2)CC[C@@]1(C)C(=O)O	4661077	BBXZKNURCHZUAR-OQPBUACISA-N	282.365	2.609	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1	6699236	XMIWJPZXHPVJCR-YPMHNXCESA-N	253.367	2.544	0	50	CFAA	
Cc1ccc([C@@H](C)Nc2ncc(F)c(N(C)C)n2)cn1	1772700658	FQMASRKXHVOQGA-SNVBAGLBSA-N	275.331	2.558	0	50	CFAA	
CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1	12381264	JBDOCPRMDNTKFB-UHFFFAOYSA-N	288.391	2.910	0	50	CFAA	
COc1ccc([C@H](C)NCCc2cn(C)cn2)c(Cl)c1	424277730	ASKJSENFGMNUTB-NSHDSACASA-N	293.798	2.975	0	50	CFAA	
CCS(=O)(=O)CCN[C@@H]1C[C@H](c2ccccc2)C1(C)C	123151411	YRGPDYJRLDAQHO-HUUCEWRRSA-N	295.448	2.593	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)CN2Cc1cccc2ncccc12	248135826	OMEIFLXKTGCPAW-ZBFHGGJFSA-N	281.403	2.761	0	50	CFAA	
O=C(Nc1ncccn1)[C@@H]1C[C@@H]1c1cccc(Cl)c1	253425940	ASTVCIQVIJLBNB-VXGBXAGGSA-N	273.723	2.872	0	50	CFAA	
O=C(c1ccc2sccc2c1)N1CC[C@@](F)(C(=O)O)C1	262114506	IDWIAIXEUZCIPA-AWEZNQCLSA-N	293.319	2.540	0	50	CFAA	
C[C@H]1CC(c2nc([C@H]3CCS(=O)(=O)C3)no2)C[C@H](C)C1	390833896	OOVVZGLRFSXHCO-MXWKQRLJSA-N	298.408	2.511	0	50	CFAA	
CCn1nnc(C)c1CN1CCC[C@@H](c2ccncc2)CC1	952992734	CABZJIHUNCCMPS-OAHLLOKOSA-N	299.422	2.771	0	50	CFAA	
CCOCc1nc([C@H](C)c2ccc3c(c2)OCCO3)no1	1875286317	PXJXRSRPPUOGKE-SNVBAGLBSA-N	290.319	2.529	0	50	CFAA	
Cc1ccc(CCNC(=O)c2cc3oc(C)cc3[nH]2)o1	1875288857	HGSRUOJHSKSWRH-UHFFFAOYSA-N	272.304	2.943	0	50	CFAA	
N[C@@H]1CCC[C@H](NC(=O)c2[nH]ccc2-c2ccccc2)C1	1875313106	XBOZNYQKYIWQDZ-KGLIPLIRSA-N	283.375	2.681	0	50	CFAA	
Cc1cccnc1[C@H]1NC(=O)c2cc(F)c(F)cc2N1	877860826	UDVXRXRHVSSSHD-CYBMUJFWSA-N	275.258	2.522	0	50	CFAA	
Cc1oc(NC(=O)[C@@H]2CCO[C@H]2C2CC2)nc1C1CC1	887242901	UBYOOBHQVYQDLD-YPMHNXCESA-N	276.336	2.614	0	50	CFAA	
Cn1c(NC(=O)c2cccc3c[nH]nc23)nc2ccccc21	887562121	AFQGUBIFCSTXHL-UHFFFAOYSA-N	291.314	2.702	0	50	CFAA	
O=C(c1coc(-c2ccccn2)n1)N1CC[C@@H]2CCC[C@@H]21	890232937	GOPAVOJXUQYVEK-FZMZJTMJSA-N	283.331	2.751	0	50	CFAA	
C[C@]1(Cc2ccc(F)c(F)c2)CCCN1CCC(=O)O	1776008181	KSHSLNXEXTWRKM-OAHLLOKOSA-N	283.318	2.837	0	50	CFAA	
CCC1(C(=O)Nc2ccc(C(=O)O)c(OC)c2)CCC1	262991205	QHGUDFQRRZCFMX-UHFFFAOYSA-N	277.320	2.912	0	50	CFAA	
Cc1ccc(CNC[C@@H]2CCc3nccn3C2)s1	275509432	KEQBTYTYBDBMNV-LBPRGKRZSA-N	261.394	2.605	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)CC2(N)CCC2)CC1	195543543	TZCTWKJXSHNJOA-CQSZACIVSA-N	252.402	2.687	0	50	CFAA	
CC(C)(C)OC(=O)N1c2cc(F)ccc2C[C@@H]1C(=O)O	584881793	BFXSGMLVHFCVQA-LLVKDONJSA-N	281.283	2.577	0	50	CFAA	
Oc1cc(-c2ccccc2)nc(SCc2nnco2)n1	2325843100	UJWBSQVRWCMWQT-UHFFFAOYSA-N	286.316	2.525	0	50	CFAA	
CC(C)n1cc([C@@H](C)NC[C@]2(C)CCCS2)nn1	925269198	OGZVJUVCMSEFPO-YPMHNXCESA-N	268.430	2.795	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1	30080	LBHOUNDNTUHXCA-LLVKDONJSA-N	260.337	2.660	0	50	CFAA	
COc1cc(S(=O)(=O)NC2CCCCC2)c(C)cc1C	384672	WHQWNJKPIOVZFQ-UHFFFAOYSA-N	297.420	2.923	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)Cc2ccccc2)cc1	401744	WCJGLSASSZZAKI-UHFFFAOYSA-N	282.343	2.851	0	50	CFAA	
CCC(CC)NC(=O)c1ccc(OC)c(OC)c1	447150	LVARQSPXWIUHFD-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	biogenic
COc1ccc(CC(=O)Nc2ccccc2NC(C)=O)cc1	451874	MAERYHPCDJTOQV-UHFFFAOYSA-N	298.342	2.835	0	50	CFAA	
COC(=O)c1ccc(C(=S)N2CCCCC2)cc1	615553	JMBUBCBJLVOGIN-UHFFFAOYSA-N	263.362	2.635	0	50	CFAA	
Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4	1620281	HUKSJTUUSUGIDC-BDJLRTHQSA-N	284.267	2.731	0	50	CFAA	endogenous,in-man
CN(C)CCCNC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C	2899324	TWZZTFDWLZJSSG-GXSJLCMTSA-N	293.238	2.646	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1cnc2cnccn12	2356163909	WSCVUDIPLIEUCJ-UHFFFAOYSA-N	269.304	2.722	0	50	CFAA	
CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)=O	4943580	RASGPUNHANIGAL-UHFFFAOYSA-N	279.727	2.758	0	50	CFAA	
Cc1cc(C)cc(O[C@H](C)C(=O)NCc2cccnc2)c1	4999171	JTAQXRNAMXJVOK-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
Cc1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1	8673890	IUJSRNGQLYDDBN-UHFFFAOYSA-N	274.408	2.989	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)c1ccc3[nH]nnc3c1)CCC2	110983659	OTBPEQGOWPCSJP-UHFFFAOYSA-N	292.342	2.859	0	50	CFAA	
CCN(C[C@H]1CCCO1)C(=O)c1ccc2ncsc2c1	53434944	AFLVEYYAVFKPOG-GFCCVEGCSA-N	290.388	2.937	0	50	CFAA	
CCOC(=O)N1CCN(CC2=CC[C@H]3C[C@H]2C3(C)C)CC1	100417963	AYUIJBCGHTUASL-LSDHHAIUSA-N	292.423	2.753	0	50	CFAA	
Cc1n[nH]c([C@H]2CN([C@H]3CCCc4ccccc43)CCO2)n1	247169783	RBKXOLYSNQHGPO-JKSUJKDBSA-N	298.390	2.564	0	50	CFAA	
Cc1cc(CNC(=O)c2ccc(OC(F)F)cc2)no1	20109513	MBWBJYVNQKTSHH-UHFFFAOYSA-N	282.246	2.514	0	50	CFAA	
COCCc1nc(Cc2c(F)cccc2Cl)no1	65404878	QGPGTQIKQMOHPO-UHFFFAOYSA-N	270.691	2.642	0	50	CFAA	
Cc1n[nH]c(C)c1Sc1ccccc1-n1cnnc1	67821513	IIFOSJOSHUVVSW-UHFFFAOYSA-N	271.349	2.758	0	50	CFAA	
c1ccc(Cc2n[nH]c(CCc3cccnc3)n2)cc1	65387952	OYBVKWXFAMVNQE-UHFFFAOYSA-N	264.332	2.576	0	50	CFAA	
COP(=O)(Cc1nc2ccccc2nc1C)OC	4593424	QGDFWMXDHGQNHI-UHFFFAOYSA-N	266.237	2.924	0	50	CFAA	
Cc1nc(CC(=O)N(Cc2cncs2)C2CC2)cs1	65407611	CGDGQYUGIUZVLW-UHFFFAOYSA-N	293.417	2.642	0	50	CFAA	
Cc1ccc(-c2nnc(NN)c3ccccc23)cc1	22018825	CUFBPPABEXPZDH-UHFFFAOYSA-N	250.305	2.891	0	50	CFAA	
C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)c2cnsn2)C1	229460680	CAPQOFROTUKBMO-JFGNBEQYSA-N	265.382	2.579	0	50	CFAA	
CN(C)c1ccc(-c2ccc(-c3ccn[nH]3)cc2)nn1	32547740	PAMZBZAYUZDVBJ-UHFFFAOYSA-N	265.320	2.600	0	50	CFAA	
C[C@@H](Nc1cc(Cl)c2cc[nH]c2n1)c1nnc(N)s1	72151380	CZXNYNPFNWTBFP-RXMQYKEDSA-N	294.771	2.823	0	50	CFAA	
O=c1[nH]c(/C=C/c2ccccc2F)nc2cnccc12	151458222	NZVNUSOPWVWXPU-AATRIKPKSA-N	267.263	2.628	0	50	CFAA	
O[C@@H]1CCOC[C@H]1[C@@H]1CCCN1c1ccnc2ccccc12	359277915	ABUGROCTDUSLGA-QILLFSRXSA-N	298.386	2.601	0	50	CFAA	
COCCCN(Cc1cccs1)C1CCN(C)CC1	72453983	CVEXVMJAUPUIMC-UHFFFAOYSA-N	282.453	2.681	0	50	CFAA	
CN1CC(=O)N([C@@H](c2cccnc2)C2CCCCC2)C1=O	368405471	ZDQIMDGBSWALTA-OAHLLOKOSA-N	287.363	2.597	0	50	CFAA	
COC[C@H]1CCCCN(C(=O)/C=C/c2ncccc2C)C1	368782509	BQOKNJJPEKYDER-HVHJFMEUSA-N	288.391	2.678	0	50	CFAA	
CC1CCC2(CC1)CCN(C(=O)[C@@H]1CC13CCNCC3)C2	372352139	UZDKCAPSTXGNBW-CKDBGZEDSA-N	290.451	2.805	0	50	CFAA	
Cc1cnc(-c2noc(C[C@H]3C[C@H]4CC[C@H]3O4)n2)s1	333222769	MOVHKCHKKFWTGM-OPRDCNLKSA-N	277.349	2.612	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@@H]1C(=O)O)c1cc2ccccc2o1	237408332	VFLIDVFLSWOXFT-CMPLNLGQSA-N	287.315	2.612	0	50	CFAA	
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@H]1CCC[C@@H](N)C1	237619408	RCDHHKUCHOHCOW-HZSPNIEDSA-N	288.391	2.626	0	50	CFAA	
Cc1nc(CC(=O)N[C@@H](C)C2=CCCCC2)cs1	72418427	BITVTGGROQNPFA-JTQLQIEISA-N	264.394	2.999	0	50	CFAA	
C[C@H]1CCc2[nH]c(=O)c(C(=O)Nc3ccccc3)cc2C1	71385306	ZHGFIDGNBFDBNW-NSHDSACASA-N	282.343	2.752	0	50	CFAA	
CNCCN(C)C(=O)c1c[nH]cc1-c1ccc(Cl)s1	263246625	NBISRGZZMXLTBR-UHFFFAOYSA-N	297.811	2.688	0	50	CFAA	
Cc1noc(C2CC2)c1C(=O)NC[C@H](C)c1nccs1	159801810	HGIJNNWWFJGSOI-QMMMGPOBSA-N	291.376	2.850	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@H](C)[C@@H](C)C(=O)O)cc1C	263392852	DAUCOJZJGDMJDN-NXEZZACHSA-N	283.755	2.796	0	50	CFAA	
CSCCC(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2	223379854	IVFWONKDNQGYMO-NSHDSACASA-N	295.404	2.778	0	50	CFAA	
Cc1ccc(C2(C(=O)NCCC[C@@H]3CCOC3)CC2)cc1	220090285	RBYWAHRHTXSYMT-OAHLLOKOSA-N	287.403	2.960	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)C[C@H]1CCCN1C	421412207	RWIVYTYPEMDYAR-LLCTXKFZSA-N	262.372	2.865	0	50	CFAA	
CCC[C@H]1COCCN1C(=O)C1(c2ccccc2F)CC1	220666375	BUXWZXBXCVIFRJ-ZDUSSCGKSA-N	291.366	2.885	0	50	CFAA	
c1ccc(CN2CCCC[C@H](CNCc3ncc[nH]3)C2)cc1	289890272	SOYVNQVBXNMVJI-QGZVFWFLSA-N	298.434	2.802	0	50	CFAA	
C[C@H](c1cccc(-c2cnc3nncn3c2)c1)N1CCCC1	426615461	KYENASRIOLBQEJ-CYBMUJFWSA-N	293.374	2.948	0	50	CFAA	
CCOC(=O)c1nc(C)sc1NC(=O)OC(C)(C)C	143359187	OEEIUXJIBAMTPI-UHFFFAOYSA-N	286.353	2.975	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	239212584	SZNBRPRZLSIWNS-CUGRHUDCSA-N	293.366	2.801	0	50	CFAA	
Cc1ccc([C@@H](C(=O)O)N(C)CC2CCOCC2)c(F)c1	95378417	VPRPCFYACYERCK-HNNXBMFYSA-N	295.354	2.618	0	50	CFAA	
O=c1cc(CNCc2cccnc2)[nH]c2c(Cl)cccc12	95359822	LKTLYAKUHOHUFI-UHFFFAOYSA-N	299.761	2.866	0	50	CFAA	
Cc1c[nH]c(CN2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)n1	95355747	XUHSJMMDKYQASF-OAHLLOKOSA-N	299.374	2.796	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2CC(c3nccs3)C2)no1	244796027	RROONPHHWYDYIH-UHFFFAOYSA-N	291.376	2.569	0	50	CFAA	
C1[C@]23[C@@H]4[C@H]5[C@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@@H]%11[C@@H]%12[C@H]%10[C@@H]8[C@@H]6[C@H]%12[C@H]5[C@H]%112)[C@]13[C@@H]9[C@@H]74	257358014	RGNFTHUHPFDOKG-HWIVJFERSA-N	272.391	2.604	0	50	CFAA	
Cc1cccnc1CCNC(=O)CSC(C)(C)C	295775627	CRHNKYXWNKIEGR-UHFFFAOYSA-N	266.410	2.580	0	50	CFAA	
COc1ccc2oc(CNC(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)nc2c1	534663312	UZUSQNNMHCRVJK-MDZLAQPJSA-N	298.342	2.665	0	50	CFAA	
CCn1c(CCN[C@H]2CCSC2)nc2ccccc21	534636255	NAMGLEZGDJDPPZ-LBPRGKRZSA-N	275.421	2.694	0	50	CFAA	
Cc1cc(C)n(Cc2ncnn2C2CCCCC2)n1	670465044	HWHPJNXCHBOZKI-UHFFFAOYSA-N	259.357	2.645	0	50	CFAA	
CON(C[C@@H]1CCCc2ccccc21)C(=O)c1ccon1	1351003938	IMRZRSFEBYBSQH-ZDUSSCGKSA-N	286.331	2.798	0	50	CFAA	
CC[C@@H]1CN2CCCC[C@H]2CN1Cc1ccncc1	242339002	ZECYFNBJTFMRMD-CVEARBPZSA-N	259.397	2.530	0	50	CFAA	
C=CC(=O)NCCc1ccc(N2CCCCC2)cc1	1356509259	NOERDGKHXYFNJC-UHFFFAOYSA-N	258.365	2.522	0	50	CFAA	
CN(Cc1ccc(Cl)nc1)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	1565509564	FTHBWMITYHHNQG-UHTWSYAYSA-N	276.767	2.906	0	50	CFAA	
C[C@@H](Oc1ccc(NC(=O)C2CC=CC2)cc1F)C(=O)O	630258232	LVFMMGFLUIADEL-SECBINFHSA-N	293.294	2.582	0	50	CFAA	
Cc1csc([C@H]2COCCN2Cc2cccc(O)c2)n1	170602089	HLRPLVJIBDKETE-CQSZACIVSA-N	290.388	2.731	0	50	CFAA	
C[C@@H]1CCSCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2	192355904	SRCFDMOLGYUWJD-VOAKCMCISA-N	251.395	2.553	0	50	CFAA	
O=C(CCc1nc2cnccc2[nH]1)N1C[C@H]2CCCC[C@H]2C1	583184268	DBHYBNOQDBDONW-BETUJISGSA-N	298.390	2.539	0	50	CFAA	
CC/C=C(\C)C(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1	584908343	HBJYYCUJAZYEJA-FYYIIULWSA-N	277.339	2.816	0	50	CFAA	
CC(C)C(=N)NOCc1sncc1Br	1615055489	OASAOECGKJWUCB-UHFFFAOYSA-N	278.175	2.560	0	50	CFAA	
C[C@H](/C=C/C1CCCCC1)NCC1(CO)CCOCC1	1615057673	VRGYPGQJBRBAGF-MVGZEHJDSA-N	281.440	2.890	0	50	CFAA	
CN(Cc1ccoc1)C[C@@H]1Cc2ccccc2CN1C	1506402381	QUSLZYUBBUSLOZ-KRWDZBQOSA-N	270.376	2.768	0	50	CFAA	
CSc1cccc(CN2CCN3CCC[C@@H]3C2)c1	215055235	DFTWTWNPGUHLNH-CQSZACIVSA-N	262.422	2.689	0	50	CFAA	
Cc1c(C(=O)Nc2cnn(C)c2C)[nH]c2ccc(F)cc12	1529105778	IAVYOBJIOSEWLI-UHFFFAOYSA-N	286.310	2.910	0	50	CFAA	
CCN1C(=O)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O	1181178	ZNYBMPMVBGIPTN-FLIBITNWSA-N	291.328	2.529	0	50	CFAA	
CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O	5103082	MEXFQPVQKDEXKP-WEVVVXLNSA-N	269.709	2.712	0	50	CFAA	
Cc1cc(Cl)cc(N)c1I	32914708	IVEXCHUTNFGLDL-UHFFFAOYSA-N	267.497	2.835	0	50	CFAA	in-vitro
FC(F)(F)c1ccnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)n1	230128845	SPNYPMFJFSJBFX-IVZWLZJFSA-N	287.285	2.865	0	50	CFAA	
CC(C)(Oc1nn(Cc2ccccc2)cc1Cl)C(=O)O	5283844	SRLZTCYHXUZBCU-UHFFFAOYSA-N	294.738	2.827	0	50	CFAA	
CC[C@H](Oc1ccc(C)cc1)C(=O)N1C[C@H](C)O[C@@H](C)C1	13745218	GXDCYRWWANQRPZ-DZKIICNBSA-N	291.391	2.788	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccccc2C)CC1	16580551	KCWNEGSTHWIPIQ-UHFFFAOYSA-N	260.381	2.599	0	50	CFAA	
CCCc1cc(=O)n2nc(COC)c(-c3ccccc3)c2[nH]1	17028869	RYTKWIUVAQGNTO-UHFFFAOYSA-N	297.358	2.789	0	50	CFAA	
O=C(C1CCOCC1)N1CCC[C@@H](Nc2ccccc2)C1	126163362	UAIUFDWNGCFQEB-MRXNPFEDSA-N	288.391	2.516	0	50	CFAA	
COc1ccccc1[C@H](NC(=O)[C@H]1CCNC1)C(C)(C)C	237279455	FGTHWKYPPKQROV-WFASDCNBSA-N	290.407	2.508	0	50	CFAA	
C[C@@H]1COC[C@@H]1NC(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2C1	928906750	SLGBWMKTYBTVAQ-RYPNDVFKSA-N	265.397	2.744	0	50	CFAA	
CC(=O)[C@@H](Cc1ccccc1)Sc1nncs1	871637041	ANVDGIDPHGYIRK-LLVKDONJSA-N	264.375	2.831	0	50	CFAA	
C[C@@H]1C[C@@H](CO)CN(c2cc(C3CCCCC3)ncn2)C1	1875287037	SHHKVFSDIJARAL-ZIAGYGMSSA-N	289.423	2.979	0	50	CFAA	
O=C(NCCc1ccccc1)NCCc1ccccc1	150349	VMQLWVGHPWFHEI-UHFFFAOYSA-N	268.360	2.771	0	50	CFAA	biogenic,in-vitro
O=C(Nc1ccnc(O)c1)c1cc2cc(F)ccc2[nH]1	2100482298	PDCMFXVBCPUVOO-UHFFFAOYSA-N	271.251	2.660	0	50	CFAA	
CCOC(=O)Cc1cnc(NC(=O)[C@H]2C=CCCC2)s1	2325751312	VBUUNFSYSQAUMY-JTQLQIEISA-N	294.376	2.544	0	50	CFAA	
Cc1noc(C(C)C)c1C(=O)N[C@H]1C[C@@]1(C)C(F)F	2325803431	GMTDPWRIRZVGIT-ISVAXAHUSA-N	272.295	2.880	0	50	CFAA	
COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2	118491	ZMTZGWGREAHCNN-UHFFFAOYSA-N	291.328	2.869	0	50	CFAA	
CC(=O)c1c(C(F)(F)F)nc(=O)n(-c2ccccc2)c1C	196716	QXLJAXSURWRRHC-UHFFFAOYSA-N	296.248	2.762	0	50	CFAA	
O=C1[C@H](c2ccccc2)NC(=S)N1Cc1ccccc1	270567	LVARGUTUGFHONI-AWEZNQCLSA-N	282.368	2.645	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(C)o1	303070	LKCOLKYSVODBBK-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
Nc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1	1050341	QFUODSTYZVGYMC-UHFFFAOYSA-N	297.215	2.531	0	50	CFAA	
Clc1ncnc2ccc(I)cc12	2386553	BDAIUOPDSRAOKI-UHFFFAOYSA-N	290.491	2.888	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCCCC1	2504644	QSUXZIPXYDQFCX-SNVBAGLBSA-N	257.330	2.545	0	50	CFAA	biogenic,in-vitro
O=S(=O)(Cc1ccccc1)Nc1ccc(Cl)cn1	2936635	LGBVVROHFYFCGT-UHFFFAOYSA-N	282.752	2.677	0	50	CFAA	
O[C@]1(c2ccc3ccccc3n2)COc2ccccc2O1	4006173	CMQFGLMCELVMJH-QGZVFWFLSA-N	279.295	2.851	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F	4197949	HIBLHRZHTNTKLJ-UHFFFAOYSA-N	291.253	2.988	0	50	CFAA	
CCCn1nnnc1NCc1ccc(C(C)C)cc1	4510518	OXQTURKZZRRSDG-UHFFFAOYSA-N	259.357	2.819	0	50	CFAA	
O=C(CSCCO)Nc1cc(Cl)cc(Cl)c1	4811042	DWWGNMGWOQYTQW-UHFFFAOYSA-N	280.176	2.657	0	50	CFAA	
C[C@H](CNCc1ccccc1)NCc1ccccc1	22032960	NADLSYHUPNECSA-OAHLLOKOSA-N	254.377	2.955	0	50	CFAA	
Cc1nc(-c2cccc(N)c2)n(-c2ccc(F)cc2)n1	67756100	RQJWSWRAMNEBIF-UHFFFAOYSA-N	268.295	2.964	0	50	CFAA	
COc1cc(C)c(-c2nc3c(cnn3C)[nH]2)c(C)c1C	20861075	WFQZCADRMHTHQS-UHFFFAOYSA-N	270.336	2.897	0	50	CFAA	
Cc1nc2c(N[C@@H](C)c3ncccc3C)ncnc2o1	63834247	UOUWVEQZTZLKLW-VIFPVBQESA-N	269.308	2.803	0	50	CFAA	
O=C(NC1C2CC3CC(C2)CC1C3)c1[nH]nc2c1CCCC2	125330557	PGWJVWXOVBVESS-UHFFFAOYSA-N	299.418	2.843	0	50	CFAA	
O[C@@H]1CN(C2CCCC2)CC[C@H]1c1ccc2c(c1)OCO2	67805127	WWTQEULYIDRXRP-LSDHHAIUSA-N	289.375	2.508	0	50	CFAA	
CC[C@H](CO)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3	32529780	ZRIIPKOXNPNTCH-NXEZZACHSA-N	292.404	2.526	0	50	CFAA	
Oc1csc(Cc2nc(C(F)(F)F)cs2)n1	1395286	PDRYHYMUFXCYDN-UHFFFAOYSA-N	266.269	2.915	0	50	CFAA	
O=C(CC1CCCCCC1)N=c1ccn(-c2ccncc2)[nH]1	330219097	JXHXBFOZZQWEPD-UHFFFAOYSA-N	298.390	2.988	0	50	CFAA	
O=C(C1=CCCCC1)N1CCC[C@H]([C@@H]2CCOC2)C1	336015499	UQIKVOKVQFKVQB-LSDHHAIUSA-N	263.381	2.762	0	50	CFAA	
CC(C)[C@@H]1CCN1C(=O)c1cc(F)ccc1-n1cccn1	336310712	QOJZIXGPNPYGTB-AWEZNQCLSA-N	287.338	2.882	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	239433774	YLAOLWHCVFZTSW-AICCOOGYSA-N	291.391	2.531	0	50	CFAA	
CCCc1ncc(CNC(=O)N2CCC[C@H](C)CC2)o1	334096472	SGKJARLWSKVCMB-LBPRGKRZSA-N	279.384	2.959	0	50	CFAA	
CCc1cc(C(=O)N[C@@H](C)c2csc(C)n2)ccn1	220215022	HUMCXEFDAIKUSN-VIFPVBQESA-N	275.377	2.900	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)c1cc2c([nH]c1=O)CCC2	49546426	BVHXGTAYXCXONO-UHFFFAOYSA-N	288.734	2.769	0	50	CFAA	
COc1ccc(-c2nc([C@H]3CCOC3)no2)c(C)c1	96138358	BYTNSIIXEYBJSY-JTQLQIEISA-N	260.293	2.558	0	50	CFAA	
CCOC(=O)c1csc(CN(C)C[C@H](C)CC)n1	292790387	ZSFSVNIOYCKVMA-SNVBAGLBSA-N	270.398	2.798	0	50	CFAA	
Cc1ccc(C)c(Cc2nc(-c3cccnn3)no2)c1	91468546	VUQWZGQYLKAJTQ-UHFFFAOYSA-N	266.304	2.734	0	50	CFAA	
CCOCC1(CNc2nc3c(s2)c(C)nn3C)CCC1	96131446	IUTJXDNVKUCDOE-UHFFFAOYSA-N	294.424	2.957	0	50	CFAA	
C[C@H]1CCC[C@@H](OCC(=O)N2C[C@H]3CC[C@H]2C3)C1	245344159	XWORBKSHCHEWQM-XDQVBPFNSA-N	251.370	2.593	0	50	CFAA	
Cc1cc(N)ncc1C[C@H]1CC(=O)N(c2ccccc2)C1	244873551	WRYXXVASJKCZTJ-ZDUSSCGKSA-N	281.359	2.568	0	50	CFAA	
O=C(C1CCOCC1)C1CC(OCc2ccccc2)C1	242498501	HJBCKXKSDFIHLP-UHFFFAOYSA-N	274.360	2.978	0	50	CFAA	
CC[C@@H](O)CN[C@H](c1ccc(OC)cc1)C(C)C	182051216	PIZVUHKMJMEDQM-HIFRSBDPSA-N	251.370	2.753	0	50	CFAA	
CC[C@@H]1CCN1C(=O)c1cnn(-c2ccccc2)c1COC	298011164	ZPYZYXPRGSGDFI-CYBMUJFWSA-N	299.374	2.643	0	50	CFAA	
CC(C)[C@@H](Nc1ccc2nncn2n1)c1ccccc1	298131257	GYTSDOXUDQLKKY-OAHLLOKOSA-N	267.336	2.934	0	50	CFAA	
CCN(C)C1(CNC(=O)c2ccc(O)cc2C)CCCC1	534636966	VNDYOYQAKYKRSR-UHFFFAOYSA-N	290.407	2.695	0	50	CFAA	
COc1ccnc(C(=O)N[C@H](c2cc(C)ccn2)C2CC2)c1	534645362	NIYLYVJFWZKZNZ-INIZCTEOSA-N	297.358	2.675	0	50	CFAA	
CC[C@H](NC(=O)c1n[nH]c(C)c1Cl)c1nccs1	534634835	ZCMFMZKIYXINPF-ZETCQYMHSA-N	284.772	2.709	0	50	CFAA	
COc1ccc(NC(=O)NCC[C@@H]2CCCOC2)cc1	299771717	VVUQGIZWYIYQCA-LBPRGKRZSA-N	278.352	2.633	0	50	CFAA	
COC(=O)[C@H]1CCC[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1	725239533	URTNIPUBABBBRY-LRDDRELGSA-N	297.395	2.977	0	50	CFAA	
Cc1cccc(CC2(n3cnc4cccnc4c3=O)CC2)c1	584890361	RSEOOFKFWBSWTI-UHFFFAOYSA-N	291.354	2.832	0	50	CFAA	
CC(=O)c1cc2c(N3CCN4CCCC[C@H]4C3)nccc2o1	585134714	HIBFDHYARUQGPD-ZDUSSCGKSA-N	299.374	2.705	0	50	CFAA	
CCCc1cc(CN[C@H](C)Cn2nc(C)cc2C)on1	670452245	RCVIHXGMHWXPLQ-GFCCVEGCSA-N	276.384	2.619	0	50	CFAA	
CN(C)c1ccccc1CNc1cnc2c(c1)COCC2	679029088	HZZQJGBYZQCXIC-UHFFFAOYSA-N	283.375	2.832	0	50	CFAA	
CCN(C)C(=O)[C@H](C)Nc1ccnc2cc(F)ccc12	302788104	XFVLBSPAYMSOJQ-JTQLQIEISA-N	275.327	2.653	0	50	CFAA	
CN(C/C=C/c1ccccc1)C(=O)[C@@H]1CC[C@H](C(=O)O)C1	1565528626	NFURWHVHMSBNCZ-ZRJDUIELSA-N	287.359	2.659	0	50	CFAA	
CN1C[C@H]2C[C@H](c3ccccc3)CC[C@@]2(C(=O)O)C1	1565530992	GVPVNPZYFVZQDU-IIAWOOMASA-N	259.349	2.587	0	50	CFAA	
CCn1nccc1[C@@H]1OCC[C@H]1CNC[C@H]1CC=CCC1	275510872	KGUIHWYUDKBASI-YQQAZPJKSA-N	289.423	2.927	0	50	CFAA	
C[C@H]1C[C@H](C)CCN1C(=O)c1ccc(-c2ncn[nH]2)cc1	170598229	LJMLEWREIYWYPL-NEPJUHHUSA-N	284.363	2.732	0	50	CFAA	
Cc1ccc2c(c1)N(C)C(=O)CN=C2c1ccccc1	170619392	LIIOZLORRWWMMT-UHFFFAOYSA-N	264.328	2.809	0	50	CFAA	
O=C(N[C@H]1CC[C@@H](Cc2ccccc2)C1)C1CCOCC1	187775024	XKHFKQVUXMSQLR-RDJZCZTQSA-N	287.403	2.941	0	50	CFAA	
CCc1noc(C)c1NC(=O)N1CCO[C@](C)(CC)C1	190137367	AJSGFLXMDFZNJJ-CQSZACIVSA-N	281.356	2.578	0	50	CFAA	
CC1(C)CCC(NC(=O)OC2CCOCC2)CC1	585084879	YDRXVPRNAIJAKS-UHFFFAOYSA-N	255.358	2.860	0	50	CFAA	
CN(C)CCOc1cccc(-c2cccc3c2C(=O)NC3)c1	649431156	IMJHHMVDYPEVHL-UHFFFAOYSA-N	296.370	2.537	0	50	CFAA	
C[C@@H](C(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1	652050633	IRVWXLIXEUUWNB-SNVBAGLBSA-N	295.766	2.767	0	50	CFAA	
CC[C@H]1CC[C@@H](C)N(C(=O)c2ccc3nc(O)[nH]c3c2)C1	1615566411	TWIYJZFNFCGWDU-MNOVXSKESA-N	287.363	2.919	0	50	CFAA	
O=C(OCC(F)(F)F)N1CCC[C@@H]1c1ccon1	1615615545	YMMIFRDFOYINOP-MRVPVSSYSA-N	264.203	2.510	0	50	CFAA	
CCN(C)c1cc(-c2ccc(C(C)=O)cc2)ncn1	215333396	XTBHLRBFOVNBAF-UHFFFAOYSA-N	255.321	2.802	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N2CCC[C@](C)(O)CC2)c1	221375427	LMOGVJCLIIXIEG-KRWDZBQOSA-N	275.392	2.609	0	50	CFAA	
CCCn1nc(C)c(NC(=O)[C@@H](C)n2cc(C)cn2)c1C	1529119228	DXCQMFZJQVCUNR-CYBMUJFWSA-N	289.383	2.615	0	50	CFAA	
CN1CC[C@H](n2nnc3ccccc32)c2ccccc21	5328868	NVFNHAIQAMNQQW-HNNXBMFYSA-N	264.332	2.861	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1	11952522	MWKVUADZSVNWHI-AWEZNQCLSA-N	299.411	2.820	0	50	CFAA	
COc1cc(OC)c(OC)cc1CNCCC(C)C	12382215	XNPWKIMKWCBTIV-UHFFFAOYSA-N	267.369	2.848	0	50	CFAA	
CC(C)NC(=O)c1nnn(-c2ccccc2)c1C(C)C	16648442	GXCHPBAVEUWOAO-UHFFFAOYSA-N	272.352	2.529	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCN(Cc2cccnc2)CC1	19894192	FATIUBIUGZJMGT-UHFFFAOYSA-N	291.395	2.571	0	50	CFAA	
CN1CCO[C@H](Cn2ccnc2-c2cc3ccccc3o2)C1	1857676738	WXSDLDAVUVUIRJ-AWEZNQCLSA-N	297.358	2.627	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3cccc4ccnn34)cc2)CN1	1875249196	KFAMBQZKSYHSAX-CQSZACIVSA-N	277.327	2.605	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCC[C@@H](C)[C@@H]2CN)s1	156933195	KYBBOXHVVVABCF-DOMZBBRYSA-N	294.464	2.965	0	50	CFAA	
Cc1nc2c(NC(=O)[C@H]3CCCN3C(C)C)cccc2o1	821900630	MHCAYVBPSJCXRV-CYBMUJFWSA-N	287.363	2.948	0	50	CFAA	
Cc1[nH]nc(CNc2cc(Br)ccn2)c1C	922376484	RNBWJJGBXUKRHI-UHFFFAOYSA-N	281.157	2.796	0	50	CFAA	
CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	10463141	VMLRBZFOMRFFSD-UHFFFAOYSA-N	297.298	2.664	0	50	CFAA	
C[C@H](CC1CCCCC1)NC(=O)N1C[C@@H]2CN(C)C[C@@H]2C1	894484881	CDQYTGIXGKRNSF-BMFZPTHFSA-N	293.455	2.548	0	50	CFAA	
COC[C@H]1CCN(CCOc2ccccc2Cl)C1	20600843	QLIXWKCOISIUTQ-LBPRGKRZSA-N	269.772	2.687	0	50	CFAA	
COc1ccc(CC[C@@H](C)NC2CCC(O)CC2)cc1	23283535	MERNAJWNUJJESS-IUDNXUCKSA-N	277.408	2.909	0	50	CFAA	
O=C1CCCN1c1ccc(CN[C@@H]2CCCSC2)cc1	61571816	MTKUZTXQLBGBDY-CQSZACIVSA-N	290.432	2.799	0	50	CFAA	
Cc1noc(C)c1CN(C)C[C@@H]1CCOC(C)(C)C1	65394656	OIJVOKCOYPVZHI-CYBMUJFWSA-N	266.385	2.928	0	50	CFAA	
CC(C)c1nccn1CCNc1ncc(Cl)cn1	895987271	DAJVWKUQFDVGTM-UHFFFAOYSA-N	265.748	2.562	0	50	CFAA	
COc1ccc(OC)c([C@H](O)c2nc3ccccc3n2C)c1	84589	XKPSESNPHNTGRK-INIZCTEOSA-N	298.342	2.672	0	50	CFAA	
CO[C@H]1CC[C@H]1CC(=O)Nc1ccc2c(c1)CCCO2	2325804397	KLLCXLCFIIFYDR-JSGCOSHPSA-N	275.348	2.765	0	50	CFAA	
CC[C@@H](C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	192654	KUILOHHBEIBAET-HZPDHXFCSA-N	273.376	2.818	0	50	CFAA	
OC[C@@H]1CCCN1Cc1c(Cl)cccc1Cl	214144	AJRXPNFRMJAWHV-VIFPVBQESA-N	260.164	2.950	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)c(C)c1	286772	URWZHEGLRDAZKP-UHFFFAOYSA-N	276.361	2.686	0	50	CFAA	
Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3)CC2=O)cc1	315167	NEOPHKNALQAXPW-AWEZNQCLSA-N	294.354	2.987	0	50	CFAA	
Cc1ncc(-c2ocnc2Cc2ccccc2)n1C	2356142872	LLVBYZHXXDCJLK-UHFFFAOYSA-N	253.305	2.974	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)Nc2nccs2)c1	3524119	BDSANOHVUHWEGG-SNVBAGLBSA-N	262.334	2.858	0	50	CFAA	
Cc1ccc(NC(=O)C(=S)N2CCCCC2)cc1	4828674	XBWIDYVOYIWTSH-UHFFFAOYSA-N	262.378	2.747	0	50	CFAA	
CC[C@@H](NC(=O)c1ccn(CC)n1)c1ccccc1	6741326	JUUDWQVUSOHBFF-CYBMUJFWSA-N	257.337	2.784	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccc(F)cc2F)C1	237965	QQUUUVJOLQHIAZ-LBPRGKRZSA-N	283.318	2.740	0	50	CFAA	
COC(=O)c1cc(CN2CCc3cccc(C)c32)cn1C	225640144	IHGHTIUNCDIBRB-UHFFFAOYSA-N	284.359	2.683	0	50	CFAA	
CN(Cc1ccc(F)cc1)[C@@H]1CCN(C(C)(C)C)C1=O	425385511	NLLCBHJPDHLOCH-CQSZACIVSA-N	278.371	2.657	0	50	CFAA	
COc1cc(N)cc(S(=O)(=O)c2ccc(Cl)cc2)c1	2549460	KEVFBGRKISZETC-UHFFFAOYSA-N	297.763	2.764	0	50	CFAA	
Cc1cc2n(n1)[C@@H](C(F)F)C[C@H](c1cn(C)nc1C)N2	2784139	IUHNCVSIMQBKPZ-GHMZBOCLSA-N	281.310	2.597	0	50	CFAA	
COc1ccc(C(=O)N[C@@H](C)c2c(C)n[nH]c2C)cc1C	216165646	FLJGPWKVVNBLTB-JTQLQIEISA-N	287.363	2.835	0	50	CFAA	
CC(C)N(C)C(=O)N1CC[C@H](n2ncc3ccccc32)C1	253420494	JXAMQYYZXVZHPT-AWEZNQCLSA-N	286.379	2.743	0	50	CFAA	
C[C@H]1c2ccsc2CCN1C(=O)c1csc(O)n1	335770196	APWJYNMDJNEFQS-ZETCQYMHSA-N	280.374	2.670	0	50	CFAA	
Cn1ccc2c(-c3cccc(CNCCCO)c3)ccnc21	77341917	QOLXPAAFYNJJDT-UHFFFAOYSA-N	295.386	2.712	0	50	CFAA	
C[C@H](O)CN(Cc1cccc(C(=O)O)c1)C1CCCCC1	263495724	SSJDQTMRGIGDMP-ZDUSSCGKSA-N	291.391	2.900	0	50	CFAA	
Cc1nnc(N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1	286099788	CWPZYKGJOHEYKH-NSHDSACASA-N	278.743	2.722	0	50	CFAA	
COc1cc(CN2CC(N3CCCCC3)C2)ccc1F	97137071	UDKZZLUJMCQIMY-UHFFFAOYSA-N	278.371	2.504	0	50	CFAA	
CC(C)c1cccc(C(=O)N2CC[C@H]2C(F)(F)F)n1	615030398	OUVOYXONAALUFD-NSHDSACASA-N	272.270	2.982	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)c2conc2-c2ccccc2)[nH]1	426612445	AGLFYCSFFQLSRO-NSHDSACASA-N	296.330	2.864	0	50	CFAA	
CN[C@@]1(c2ccccc2Cl)CCC[C@H]1C(=O)OC	96027568	OQSFGKKBEFIAOR-SMDDNHRTSA-N	267.756	2.728	0	50	CFAA	
Cc1[nH]nc(CCC(=O)NCc2ccc3[nH]ccc3c2)c1C	97360237	BWTJCZYIFMYDLH-UHFFFAOYSA-N	296.374	2.757	0	50	CFAA	
C[C@H](CCC(=O)N[C@H]1C[C@@H](C)n2ncnc21)c1ccccc1	617442871	RURGEDRAEOICBM-NFAWXSAZSA-N	298.390	2.984	0	50	CFAA	
O=C(Cc1ccsc1)N1CCC[C@](CO)(CC2CC2)C1	92066075	QPANOOAEXAQDCR-INIZCTEOSA-N	293.432	2.692	0	50	CFAA	
COc1ccc2c(C)c(C(=O)N3CCSCC3)oc2c1	91586162	CABJMIFMEZJSBD-UHFFFAOYSA-N	291.372	2.939	0	50	CFAA	
CCO[C@@H]1C[C@@H]1C(=O)N1CC2(CCC2)[C@@H]1c1ccncc1	621165738	AOGCIGZOFVOJRC-ZNMIVQPWSA-N	286.375	2.560	0	50	CFAA	
Cc1cccc2nc(CNC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cn12	266758807	OZWULUSYRBTAOV-FOLVSLTJSA-N	283.375	2.695	0	50	CFAA	
CCc1ccc2ncn(Cc3ccncc3C)c(=O)c2c1	584902564	GPUKVWNUEMOAGQ-UHFFFAOYSA-N	279.343	2.711	0	50	CFAA	
CN(CCC1(O)CCCC1)Cc1ccc2cc[nH]c2n1	670453669	JHFMPQXFXXYKLP-UHFFFAOYSA-N	273.380	2.690	0	50	CFAA	
CC(C)C(=O)Nc1cccc(C(=O)NC2(C)CCC2)c1	952962161	CBAHKJHIWLHSRD-UHFFFAOYSA-N	274.364	2.954	0	50	CFAA	
CC(C)C1=NO[C@@H](C(=O)Nc2cccc(-n3cccn3)c2)C1	952870356	XRMFEQOQXXTYRF-OAHLLOKOSA-N	298.346	2.612	0	50	CFAA	
CCCn1nnc2cc(Br)c(F)cc21	85477038	RQNUPUQUHXKHLK-UHFFFAOYSA-N	258.094	2.743	0	50	CFAA	in-vitro
C/C(=C\C(=O)N1CC[C@@](C)(C(=O)O)C1)c1ccc(F)cc1	269045131	SFZQXWXCQBZIQU-PXUDHTSWSA-N	291.322	2.552	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@@H](C(=O)O)C2)C1	95875825	GKHJDGFBXSBMJI-ABAIWWIYSA-N	283.368	2.888	0	50	CFAA	in-vitro
Cc1nscc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	188727871	RSUKYOFBWCWDDP-PWSUYJOCSA-N	282.409	2.633	0	50	CFAA	
COc1ccc2c(CC(=O)N[C@H](C)c3ncc[nH]3)coc2c1	557047912	OVFMJFWKJJAFDK-SNVBAGLBSA-N	299.330	2.584	0	50	CFAA	
COc1cc(C)nc(N2CCC[C@@H](Nc3ccccc3)C2)n1	675449413	SDFDUAQZYLINDJ-OAHLLOKOSA-N	298.390	2.875	0	50	CFAA	
CC(C)CCS(=O)(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1	194062230	PIEGSYYCZGNROS-UONOGXRCSA-N	285.384	2.647	0	50	CFAA	
CC(C)O[C@H]1C[C@H](NC(=O)NC2CC(F)(F)C2)C1(C)C	683217221	UVVZFTWQLAEUMQ-QWRGUYRKSA-N	290.354	2.675	0	50	CFAA	
COCc1nnc(N2CCC[C@H]2c2ccccc2C)n1C	685517894	XYZZAARGKXHPEC-AWEZNQCLSA-N	286.379	2.611	0	50	CFAA	
CCN(CCn1cccn1)c1ccc(-c2ccccc2)nn1	1167059485	SQYFXNVSGFLZNN-UHFFFAOYSA-N	293.374	2.867	0	50	CFAA	
COC[C@@H](CCO)N[C@H]1C=C(c2ccccc2)CCC1	1615056644	LQNVORFVUXKRKD-IAGOWNOFSA-N	275.392	2.610	0	50	CFAA	
c1ccc([C@@H]2COC[C@@H]3CN(Cc4ccoc4)CCN32)cc1	1616084059	UGQLLWMNOJWJOC-ROUUACIJSA-N	298.386	2.537	0	50	CFAA	
CCC[C@@H](C(=O)O)N1CCCN(c2ccccc2C)CC1	1529159237	QTPNSSSDCUVFLH-INIZCTEOSA-N	290.407	2.760	0	50	CFAA	
O=C(c1ccc(N2CCOCC2)cc1)c1ccsc1	725326507	JOAHHDNOXHTGGR-UHFFFAOYSA-N	273.357	2.816	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@H](O)COCc2ccccc2)C1	5051405	ULKRONYQGUYPJU-UXLLHSPISA-N	277.408	2.542	0	50	CFAA	
O=C(O)[C@H](C[C@@H]1Cc2ccccc2N1)C(F)(F)F	12958047	REOULSYTKDTIJQ-IUCAKERBSA-N	259.227	2.676	0	50	CFAA	
O=C(N[C@@H]1CCOC1=O)c1cccc(-c2cccc(F)c2)c1	19595595	WDKGFPHVBPNZOZ-OAHLLOKOSA-N	299.301	2.538	0	50	CFAA	
COc1ccc(C)nc1N1CC[C@@H](n2nc(C)cc2C)C1	1857672248	DYTCROGUZBDSJS-CQSZACIVSA-N	286.379	2.663	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1C	398300	ALDOTQLTSDBMCJ-KBPBESRZSA-N	273.332	2.909	0	50	CFAA	
O=C(O)C[C@H](NC(=O)c1ccc(Cl)o1)c1cccs1	221292907	IYMBLJKKLKCDHK-ZETCQYMHSA-N	299.735	2.940	0	50	CFAA	
COc1cccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1	2585835	DNXONWHJJNOKEU-GFCCVEGCSA-N	295.335	2.736	0	50	CFAA	in-vitro
COc1ccc([C@@H]2CCCN2C(=O)c2[nH]cnc2C)cc1	635150856	SXFBZGSSNHTHEP-AWEZNQCLSA-N	285.347	2.704	0	50	CFAA	
Cc1ccccc1C(=O)NCc1ccc2c(c1)COC2	334492433	NXLHJVCAHQPQIE-UHFFFAOYSA-N	267.328	2.955	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@H]2CC[C@@H](CN)C2)cc1C	335033223	PNHUQPGHNYVXQX-NEPJUHHUSA-N	280.799	2.814	0	50	CFAA	
OC[C@@H]1CN(c2nccc3ccc(F)cc23)CCC1(F)F	336498341	ANGLLFOUGJNBLR-NSHDSACASA-N	296.292	2.828	0	50	CFAA	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cc(Cl)ccc1O	17975834	NZAXFEBXRNNIOD-UWVGGRQHSA-N	277.707	2.501	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](c2nc([C@H]3CCS(=O)(=O)C3)no2)C1	390833897	OOVVZGLRFSXHCO-WHOHXGKFSA-N	298.408	2.511	0	50	CFAA	
O[C@@H](c1cn(-c2cccc3ccccc23)nn1)C1CC1	849136760	FWJONHQQIVQOHK-MRXNPFEDSA-N	265.316	2.864	0	50	CFAA	
CC(C)c1ccc(-c2nc(-c3cnn(CCO)c3)no2)cc1	1875298506	CSYKQBHJCATDQB-UHFFFAOYSA-N	298.346	2.716	0	50	CFAA	
O=C(CCc1cnoc1)O[C@H]1CCc2c(F)cccc21	1875277996	SIXIZQWQBFZVOI-AWEZNQCLSA-N	275.279	2.977	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@H]2C[C@@H]21	1875296880	SPRGRGLVSBIBLZ-XVKPBYJWSA-N	269.707	2.890	0	50	CFAA	
O=C(N1CC[C@H](c2ccccc2)C1)[C@]1(O)C[C@H]2CC[C@H]1C2	1875355820	AUMXZZFZOSEDHS-MBGYTDRXSA-N	285.387	2.554	0	50	CFAA	
Cc1ncsc1CN[C@H]1CC[C@@H](c2nccn2C)C1	888099149	WOOOKXWIHIFNHG-NEPJUHHUSA-N	276.409	2.611	0	50	CFAA	
COCC[C@H](C)N1CCCN(c2ccccc2)CC1	268021984	VZMDESVWMYINJL-HNNXBMFYSA-N	262.397	2.624	0	50	CFAA	
CC1CCN(S(=O)(=O)c2cccc3cccnc23)CC1	83097	WBEAWJUOGGQIHO-UHFFFAOYSA-N	290.388	2.655	0	50	CFAA	
CN(C)c1cccc(C(=O)n2cnc3ccccc32)c1	102316	ZHFIEPSUYGCDIS-UHFFFAOYSA-N	265.316	2.791	0	50	CFAA	
COCc1nnc(NC(=O)c2cc3ccccc3o2)s1	150292	KGZFOLRHPFHGKV-UHFFFAOYSA-N	289.316	2.683	0	50	CFAA	
Cc1cc(C)n(S(=O)(=O)c2c(C)c(C)cc(C)c2C)n1	196861	DSJPSFQUQAWFKJ-UHFFFAOYSA-N	292.404	2.971	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2ccccc2)s1	291964	LQOOXSMGLURKKM-UHFFFAOYSA-N	265.363	2.577	0	50	CFAA	
Cc1ccc2c(c1)c1c(n2C)[C@H](NC(N)=O)CCC1	448485	SXLLTOFPNLDLTG-GFCCVEGCSA-N	257.337	2.532	0	50	CFAA	
O=C(NC(=S)NCc1cccs1)c1ccccc1	468886	LTAWCHATRSDECJ-UHFFFAOYSA-N	276.386	2.553	0	50	CFAA	
CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)O)c12	533171	ITYIGANVZLOJTB-SNVBAGLBSA-N	290.315	2.906	0	50	CFAA	
O[C@]12CCCC[C@@H]1[C@@H](c1ccc(F)cc1F)NCC2	758954	GOQPKPSSOSKRIJ-YUELXQCFSA-N	267.319	2.921	0	50	CFAA	
C[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(C(C)(C)C)n21	2356156330	WNDFEQOWSBWPGR-LBPRGKRZSA-N	298.390	2.679	0	50	CFAA	
COc1ccc(C=O)cc1O[C@@H](C(=O)O)c1ccccc1	3884169	UPXUEIMEVCVCLQ-OAHLLOKOSA-N	286.283	2.712	0	50	CFAA	
COc1ccc(Br)cc1CSC(=N)N	4700944	MFXDFHPYWIFDOW-UHFFFAOYSA-N	275.171	2.584	0	50	CFAA	
COc1ccc(Nc2ncc3c(n2)CCCC3=O)cc1	9061006	IWTAOVDGCFFSAF-UHFFFAOYSA-N	269.304	2.748	0	50	CFAA	
CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	9236298	NHXWMSUOJMGXIK-WDEREUQCSA-N	294.782	2.608	0	50	CFAA	
CCc1cc(-c2nc(Cc3ccc(OC)cc3)no2)n[nH]1	113715383	APGLEBROWCFMRI-UHFFFAOYSA-N	284.319	2.622	0	50	CFAA	
O=C(C1CCCC1)N1CCN(Cc2ccccc2)CC1	20166398	KOTBOSBJSHQFPV-UHFFFAOYSA-N	272.392	2.521	0	50	CFAA	
CC[C@H]1CN(c2cc(C(C)C)nc(C)n2)CC[C@@]1(C)O	67774745	FGQCZWVHMBLSOW-XJKSGUPXSA-N	277.412	2.896	0	50	CFAA	
Cn1ccnc1-c1ccc(N[C@@H]2CCc3ccccc32)nn1	67975352	KHRFCJJWKAKEBI-CQSZACIVSA-N	291.358	2.977	0	50	CFAA	
CC(=O)Nc1ccc(-c2cncnc2)c2cccnc12	32551006	AMVCVCHBJFBYFD-UHFFFAOYSA-N	264.288	2.650	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1Cc2ccccc2C(=O)O1	205519	AYSCVFYEHCMWKT-OAHLLOKOSA-N	281.311	2.715	0	50	CFAA	
Cc1ccc(C)c(NC(=O)c2c(Cl)cnn2C)c1	483286	HRLLVIDGLGGDDA-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1	1460445	MMEHIMAUIUAJGI-GFCCVEGCSA-N	267.394	2.812	0	50	CFAA	
CCOCc1cccc(NC(=O)[C@H]2CCN(C)[C@H]2C)c1	252484066	FNJWJLRCEIWMIQ-WFASDCNBSA-N	276.380	2.502	0	50	CFAA	
C[C@@H]1CC(CNC(=O)[C@H]2CC=CCC2)C[C@@H](C)O1	252523162	BZNULUISAJFCNM-BZPMIXESSA-N	251.370	2.663	0	50	CFAA	
C[C@]1(O)CCN(C(=O)NCc2cccc3ccccc23)C1	252536339	IEWUGWMAVDEGCZ-KRWDZBQOSA-N	284.359	2.506	0	50	CFAA	
O=C(O)c1cccc(NCn2cnc3ccccc32)c1	3156176	VYYXRFPUDAHYMD-UHFFFAOYSA-N	267.288	2.804	0	50	CFAA	
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1	4053774	XFBJOFMHFOKPSC-UHFFFAOYSA-N	299.374	2.959	0	50	CFAA	
Cc1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)o1	74675562	XUZODMUTIGIEEM-UHFFFAOYSA-N	283.331	2.745	0	50	CFAA	
O=C(CSc1ccccc1)N1CCC[C@@H]1c1ncc[nH]1	253423084	XGFPSKTVVIUGKB-CYBMUJFWSA-N	287.388	2.866	0	50	CFAA	
CC1(C)CCC(CC(=O)N2CCC3(C2)OCCO3)CC1	125001123	VGBORURJKUUBAA-UHFFFAOYSA-N	281.396	2.568	0	50	CFAA	
COc1ccc([C@@H](NC(=O)Nc2cccnn2)C2CC2)cc1	151853717	OQLLWQGVRWDNHW-HNNXBMFYSA-N	298.346	2.758	0	50	CFAA	
COc1ccccc1CC(=O)Nc1c(C)ccnc1C	362394081	BVHGZBVWQWSLNI-UHFFFAOYSA-N	270.332	2.888	0	50	CFAA	
CC(C)COc1cccc(-c2cncc(C(=O)O)n2)c1	215712405	MQNOZKVKDCJVLX-UHFFFAOYSA-N	272.304	2.877	0	50	CFAA	
CC(C)n1ccnc1CN1CCOC[C@H](C2CCC2)C1	368635758	GJKXCHHKZBJVLV-OAHLLOKOSA-N	277.412	2.713	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]2Cc2ccccc2)n(C)n1	128483209	UCVHBCFUMPKTNV-OAHLLOKOSA-N	283.375	2.576	0	50	CFAA	
FC(F)C[C@H]1COCCN1Cc1cc2cccnc2o1	449317628	CVAGRWSEEWUQKE-NSHDSACASA-N	282.290	2.684	0	50	CFAA	
Cn1cccc1C(=O)N1CCc2cc(Cl)ccc21	334312955	MTVPWVOLXJIDIR-UHFFFAOYSA-N	260.724	2.881	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@@]3(C)O2)cc1C	226627985	DXVZXQJGPYYTCS-LBTBCDHLSA-N	297.354	2.526	0	50	CFAA	
C[C@@H](c1ccc(-c2ccnc(CO)c2)cc1)N(C)C	426724069	YQUVUFSQGZEOHO-LBPRGKRZSA-N	256.349	2.864	0	50	CFAA	
CC(C)c1nc(CN(C)CCCc2nccn2C)co1	97636476	LKWPGGODMFFQGO-UHFFFAOYSA-N	276.384	2.596	0	50	CFAA	
O=C(NCCC[C@H]1CCOC1)c1ccc2c(c1)CCCO2	426690723	RKNDLNKYLLULQP-ZDUSSCGKSA-N	289.375	2.558	0	50	CFAA	
CCCN1CCC[C@]2(CCN(c3ccnc(C)c3)C2)C1=O	91713739	JMCYGXUJRQIYNL-QGZVFWFLSA-N	287.407	2.619	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@@H](C)c2ccon2)on1	92061820	QYNSEBRVDFZXTL-VIFPVBQESA-N	263.297	2.619	0	50	CFAA	
CCCCSCCC(=O)N1CCCC[C@@H]1[C@@H](C)N	236764401	CEXBWQTXTRDZOQ-CHWSQXEVSA-N	272.458	2.638	0	50	CFAA	
CN1C[C@@H](C(=O)NCC2=CCCCC2)Oc2ccccc21	97609948	LEPRJTLDSADSRJ-INIZCTEOSA-N	286.375	2.500	0	50	CFAA	
Cc1nn(C)c2nc(N3C[C@@H]4CCC[C@H]3C4)sc12	95518995	IULJPZVLQWFFCI-ZJUUUORDSA-N	262.382	2.717	0	50	CFAA	
Cc1ncnc(N2CCN(C3CCCCC3)CC2)c1C	91986274	COGFNJNMPLOBHE-UHFFFAOYSA-N	274.412	2.548	0	50	CFAA	
COCCn1cncc1CN(C)[C@@H](C)c1cccs1	244707786	KHNODJBQSFMWAB-LBPRGKRZSA-N	279.409	2.784	0	50	CFAA	
COc1cccc(CN(Cc2nc(C)n[nH]2)CC(C)C)c1	244673912	HXXNLJQVWBMDQD-UHFFFAOYSA-N	288.395	2.780	0	50	CFAA	
CC(=O)O[C@@H]1CCN(CCc2ccccc2)[C@@H](C)[C@H]1C	245257355	YNNDIBSJMPQCKB-JKIFEVAISA-N	275.392	2.891	0	50	CFAA	
CC1(C)Cc2c(Br)cccc2C(=O)N1	606242803	VDNXDGXZBFVYGU-UHFFFAOYSA-N	254.127	2.514	0	50	CFAA	
c1ccc(N2CC[C@H](NCC3(Cn4ccnc4)CC3)C2)cc1	534652473	CQEGDTLBJKFQJW-INIZCTEOSA-N	296.418	2.532	0	50	CFAA	
c1ncc(CN2CC[C@H](n3cnc4c3CCCC4)C2)s1	299739423	OFTVKJARSXPPEB-LBPRGKRZSA-N	288.420	2.665	0	50	CFAA	
Cc1ncsc1CCN[C@@H]1CCN(c2ccccc2)C1	648722567	OQLFAVOPUIOZGS-CQSZACIVSA-N	287.432	2.863	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)[C@@H]2CCC[C@H](O)C2)s1	1074623974	YPUVYDOSXZLHJV-NEPJUHHUSA-N	296.436	2.571	0	50	CFAA	
C[C@H]1CN(CCOc2ccc(Cl)cc2)C[C@@H](C)O1	16193409	UCRCOSPLMJUXIB-TXEJJXNPSA-N	269.772	2.828	0	50	CFAA	
COc1cccc(C)c1C(=O)N1CC(c2ccccn2)C1	952985916	BSVBOTSEIMSSCY-UHFFFAOYSA-N	282.343	2.638	0	50	CFAA	
O=C(O)c1ccccc1-c1ccc(F)cc1C(=O)O	85476879	DNUOREFJMRMMKI-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	in-vitro
CC[C@H](C)CN1CCN(c2nncc3ccccc23)CC1	170591163	XNBILAMRQAOKSV-AWEZNQCLSA-N	284.407	2.798	0	50	CFAA	
c1ccc(-n2cn[nH]c2=NCc2cnc(C3CC3)s2)cc1	559999424	VAEUHBBVHKBNAM-UHFFFAOYSA-N	297.387	2.635	0	50	CFAA	
C=CC(=O)N[C@H]1C[C@H](OCc2ccccc2)C1(C)C	585140674	FDFOURZZYKYIQY-KBPBESRZSA-N	259.349	2.673	0	50	CFAA	
CC[C@@H](CC(=O)NCc1ccc[n+]([O-])c1)c1ccccc1	1615586652	QGNOOOLOYZFERD-HNNXBMFYSA-N	284.359	2.520	0	50	CFAA	
N=C(NCCc1ccccn1)NC12CC3CC(CC(C3)C1)C2	1615612530	GZTVKFHILHVGBA-UHFFFAOYSA-N	298.434	2.707	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1Cl)N1C[C@H](O)[C@@H](F)C1	1616110921	GUQNUGIITRUGAM-WPRPVWTQSA-N	293.125	2.540	0	50	CFAA	
CC(C)(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1	197491	XABDOZJHSHZYRJ-RMKNXTFCSA-N	273.376	2.856	0	50	CFAA	
C[C@@H]1CCC[C@@H](C(=O)N2CCC[C@@H](CCC(=O)O)C2)C1	222176423	JACHKSGLGPGJOA-HZSPNIEDSA-N	281.396	2.916	0	50	CFAA	
Cc1cccc(C[C@@H](C)NC(=O)c2cncc(Cl)c2)n1	1857685584	YNQZURMOOYBJDV-LLVKDONJSA-N	289.766	2.799	0	50	CFAA	
Cc1cc(C)nc(CNC(=O)c2ccc(Cl)s2)n1	1857689769	KYYUTPOUHWNIJD-UHFFFAOYSA-N	281.768	2.738	0	50	CFAA	
CN(CCn1cnc2ccccc21)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	1857708063	SCYOCZQDJWEWEI-QLFBSQMISA-N	295.386	2.707	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ncnc4ccccc34)cc2)CN1	1875247760	REOYCMBNXFWDQB-CQSZACIVSA-N	289.338	2.900	0	50	CFAA	
Cc1ccc(C)c(OCc2nc(C3(N)CCCC3)no2)c1	261733039	KJYXEYHUWDNXLF-UHFFFAOYSA-N	287.363	2.993	0	50	CFAA	
CC(C)c1nnc(S(=O)(=O)CCCC(C)(C)C)n1C	390833838	NUEABDXTTGZONA-UHFFFAOYSA-N	287.429	2.539	0	50	CFAA	
C[C@@H]1COC[C@@H]1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1	928906747	SLGBWMKTYBTVAQ-FQKPHLNHSA-N	265.397	2.744	0	50	CFAA	
C[C@@H](NC(=O)c1[nH]ccc1-c1ccccc1)c1ccn(C)n1	1299178682	MDGILBKFOPZSKF-GFCCVEGCSA-N	294.358	2.906	0	50	CFAA	
Cc1nn(C)c(C)c1CN[C@H](C)c1ccc(F)c(O)c1	1875285199	GIXQQFBFWUAKNE-SECBINFHSA-N	277.343	2.732	0	50	CFAA	
C[C@H](C[C@H]1CCCCN1C)N[C@H](C)c1cccnc1	1875275032	QPBFWQBXWLRSSM-IIAWOOMASA-N	261.413	2.995	0	50	CFAA	
Cc1nc(N[C@@H]2C[C@@H](C)O[C@H]2C)cc(-c2ccccn2)n1	1875269388	LJVSMOOOKIHMJF-UHIISALHSA-N	284.363	2.825	0	50	CFAA	
c1cnc(Oc2ccccc2OC[C@@H]2C[N@@]2CC2CC2)nc1	1875381131	LETZZZJLZBNHLR-VBKZILBWSA-N	297.358	2.742	0	50	CFAA	
CCc1ccccc1-n1nccc1-c1cncc(C(N)=O)c1	1875339473	KZAYOLVDFJNSHD-UHFFFAOYSA-N	292.342	2.596	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@H]2CCCSC2)[nH]c1C	1775984945	ZJARNASJJXEGDM-STQMWFEESA-N	293.436	2.833	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CN1C[C@H](C)O[C@@H](C)C1	20395636	HBFCCVAPDVAPNZ-RYUDHWBXSA-N	296.798	2.696	0	50	CFAA	
c1cc(CN2CCC[C@H](N3CCCC3)C2)cs1	20538158	APHLBOJQIJKAFK-AWEZNQCLSA-N	250.411	2.808	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2cccnc2)cc1C	356362	OXJKPFPIRWWGAI-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
C[C@@H]1CN(C(=O)CSCc2ccccc2)C[C@@H](C)O1	463726	LWILKIRVYWGVMH-CHWSQXEVSA-N	279.405	2.556	0	50	CFAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2c1cnc2ccccc2n1	2356135363	AVZRONQUOBBWGF-ITGUQSILSA-N	269.348	2.512	0	50	CFAA	
CN1CCC(OC(=O)c2ccccc2Cl)CC1	4560811	ASAQSVYQBBYRDA-UHFFFAOYSA-N	253.729	2.591	0	50	CFAA	
CCOc1ccccc1NC(=O)CN1CCCCC1	6699312	RUNOSNWBOIFQKN-UHFFFAOYSA-N	262.353	2.510	0	50	CFAA	
CC(C)c1nnc(CN2CCC[C@@H]2c2cccnc2)n1C	346997336	YQYMMCHSNKXRNG-CQSZACIVSA-N	285.395	2.671	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)NCCn1cccn1	55245100	KOMARYJISXOJPH-UHFFFAOYSA-N	287.407	2.606	0	50	CFAA	
Cn1cncc1CN[C@H]1CCCC[C@H]1C(F)(F)F	112340499	XIKARMBRPOHWEB-MNOVXSKESA-N	261.291	2.631	0	50	CFAA	
C[C@@H](c1ncc(-c2ccccc2)o1)N1CC[C@@H](C(=O)O)C1	246249738	JSSDRMMABXGHKR-WCQYABFASA-N	286.331	2.809	0	50	CFAA	
O=C(NCc1cc(F)ccc1F)N1C[C@H]2CC[C@H]1C2	170926707	RJNONHPVWZYODJ-CABZTGNLSA-N	266.291	2.659	0	50	CFAA	
Cc1nc(CNC(=O)c2cccc(-c3cn[nH]c3)c2)cs1	67909067	FEMCAVHXVULRSG-UHFFFAOYSA-N	298.371	2.772	0	50	CFAA	
C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](O)c1ccccc1	247257754	YXDYIKCNSOZOSZ-KBXCAEBGSA-N	285.387	2.989	0	50	CFAA	
Cc1ccccc1-c1nc(CN2CCC[C@@H](O)C2)c(C)o1	67675415	RKUGZIVQBXNURF-CQSZACIVSA-N	286.375	2.915	0	50	CFAA	
CSc1ccc(CN(C)C2CCN(C)CC2)cc1	237212	NUFROYVMSKPINI-UHFFFAOYSA-N	264.438	2.935	0	50	CFAA	
Cc1nccn1C[C@@H](C)NCCN1CCCc2ccccc21	65409393	HBAIUYVHMMFIIL-OAHLLOKOSA-N	298.434	2.622	0	50	CFAA	
Cc1ccnc(-n2cccc2CN(C)Cc2nc(C)no2)c1	67515423	VORQMLZWVCMNGB-UHFFFAOYSA-N	297.362	2.504	0	50	CFAA	
CC1(C)C[C@H](c2noc(-c3cccnc3)n2)CCO1	351186008	RSPWVRKTFMXFFU-SNVBAGLBSA-N	259.309	2.804	0	50	CFAA	
C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)c2cccnc2)C1	229405821	MICYARTYKFLPHK-RHSMWYFYSA-N	295.386	2.647	0	50	CFAA	
CCOC(=O)c1nocc1C(=O)c1sccc1Cl	170215	JZJAJYWNJPZOFC-UHFFFAOYSA-N	285.708	2.797	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1C(=O)c1cccnc1Cl	214955	UKLQYKNOMJVPTR-UHFFFAOYSA-N	289.644	2.947	0	50	CFAA	
Cc1ccc2nc(NC(=O)c3cn(C)nc3C)sc2c1	2764576	XIWFGRAIEMUNMX-UHFFFAOYSA-N	286.360	2.899	0	50	CFAA	
c1ccc(-c2ccc(OCCC3OCCO3)cn2)cc1	120315059	ZIBKQKLLFZURLG-UHFFFAOYSA-N	271.316	2.890	0	50	CFAA	
Ic1ccc(C2=NCCC2)cc1	38340567	VJEVKULFTGWIDO-UHFFFAOYSA-N	271.101	2.874	0	50	CFAA	
C[C@H](c1ccsc1)c1nc([C@H]2CCOC2)no1	120526053	SZPUDSDEJVBECV-BDAKNGLRSA-N	250.323	2.787	0	50	CFAA	
Cc1ccc([C@@H](NC[C@@]2(O)CCOC2)c2ccccc2)cc1	252527744	DGDNJHLXHJNCQS-OALUTQOASA-N	297.398	2.825	0	50	CFAA	
Cc1nc(CN[C@@H]2CCc3ccccc3OC2)oc1C	367220519	VOSVMHGOLAOWRC-CQSZACIVSA-N	272.348	2.775	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCCN1c1ccccc1)c1ccccn1	369671848	WCNGEGCVOYYJFS-YOEHRIQHSA-N	295.386	2.928	0	50	CFAA	
CSCCN(C)Cc1cc(C)ccc1-n1cccn1	216333876	QWHILYIXHSADTM-UHFFFAOYSA-N	275.421	2.976	0	50	CFAA	
CC(C)[C@@H](C)C(=O)N1CCCN(C2CCCC2)CC1	172418648	WPJMVBKTRPVBPY-CQSZACIVSA-N	266.429	2.755	0	50	CFAA	
CCC[C@H]1C=CCN1C(=O)c1cc(C(F)F)[nH]n1	426691140	FZPBKNUPPCWZSP-QMMMGPOBSA-N	255.268	2.528	0	50	CFAA	
CC(C)c1nccn1[C@@H](C)C(=O)N1CC(c2cccnc2)C1	95528295	VMXGJJRUSSWMQH-ZDUSSCGKSA-N	298.390	2.589	0	50	CFAA	
Cc1nc(CCCn2ccnc2)n(CCc2ccccc2)n1	96162309	FOKHQGJXUURZPP-UHFFFAOYSA-N	295.390	2.659	0	50	CFAA	
CSCCCNC(=O)c1cccc([C@@H]2CCCNC2)c1	95387967	RIPGJBCMHBJFKW-OAHLLOKOSA-N	292.448	2.637	0	50	CFAA	
CC[C@H](NC(=O)Nc1ccccc1)c1ncnn1CC	97679831	CKUOODOEKLYZTK-LBPRGKRZSA-N	273.340	2.571	0	50	CFAA	
Cc1ccccc1CCc1nc([C@H]2CCOC2)no1	96166565	UCHVOZBBZZNYMN-ZDUSSCGKSA-N	258.321	2.667	0	50	CFAA	
Cc1c[nH]c(CN(C)Cc2cc(-c3ccccc3)n[nH]2)n1	97527338	DIAWUDXHQXLQDG-UHFFFAOYSA-N	281.363	2.740	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCC(F)(F)CC1	96028669	JALIUBZVGPQDJB-SECBINFHSA-N	293.310	2.790	0	50	CFAA	
C[C@]1(C(=O)N2CC(c3cccc(Cl)c3)C2)CCCO1	335153678	CVLFZAPONMCFKU-OAHLLOKOSA-N	279.767	2.835	0	50	CFAA	
Cn1ncc2c1CCC[C@H]2NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	339698011	OUMHOHUTXVZJSW-RMRHIDDWSA-N	287.407	2.740	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2c(O)ccc3ccccc23)C[C@@H]1N	91873106	OQWWJENNKPAEFO-ZFWWWQNUSA-N	298.386	2.745	0	50	CFAA	
CN(C(=O)c1nn(C)c2ccccc12)C1CCSCC1	244724352	MSLXFAAZISFQRM-UHFFFAOYSA-N	289.404	2.541	0	50	CFAA	
CCOC1(CNC(=O)c2ccn(C(C)C)n2)CCCC1	294226199	RINUHOPJPXHFFH-UHFFFAOYSA-N	279.384	2.543	0	50	CFAA	
CCn1cc(CCN2CCC[C@H]2COc2ccccc2)cn1	296321317	OTXIHYFHFVSFEY-KRWDZBQOSA-N	299.418	2.989	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@@H](CCN(C)C)c1ccccc1	534664775	KTLROSUANNVEBP-INIZCTEOSA-N	285.391	2.746	0	50	CFAA	
CC(C)c1cc(CN[C@H](C)CCn2cccn2)no1	534657555	CUFBDWPKDGAKGN-GFCCVEGCSA-N	262.357	2.563	0	50	CFAA	
Clc1cccc(OC2CN(C[C@@H]3CCCOC3)C2)c1	670439069	HLJQXIVDUQPXHC-LBPRGKRZSA-N	281.783	2.830	0	50	CFAA	
Cc1ccc(-n2cccn2)c(CN(C)Cc2ccon2)c1	670472300	IVRFHQJQVLOUJA-UHFFFAOYSA-N	282.347	2.801	0	50	CFAA	
Cc1c(NC(=O)/C=C/c2cccnc2)n[nH]c1C1CC1	1584848429	VRZQLJQGFWHHMT-QPJJXVBHSA-N	268.320	2.642	0	50	CFAA	
CCCCc1ncc(CN2C[C@H](CCC)[C@@H](N(C)C)C2)[nH]1	1565515519	RWIWWZIOBHEFDO-HOCLYGCPSA-N	292.471	2.914	0	50	CFAA	
CC[C@@H](O)CN1CC[C@@H](Oc2cccc(Cl)c2)C1	305711116	RVHHZVYFDKGACJ-TZMCWYRMSA-N	269.772	2.564	0	50	CFAA	
CC[C@@H]1CN(C(=O)c2cnc(Cl)c(C)c2)CCCO1	408519458	PMUUASBZBXUPTL-GFCCVEGCSA-N	282.771	2.685	0	50	CFAA	
Nc1ccc(Br)cc1C(=O)C(F)(F)F	100023573	CWTOSTWUQONVEW-UHFFFAOYSA-N	268.032	2.776	0	50	CFAA	in-vitro
C=CC(=O)N(C)C1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1	408525947	UXMFNFNVBCKAQW-SJPCQFCGSA-N	284.403	2.826	0	50	CFAA	
c1nc(Nc2ccc3c(c2)CCC3)c2cn[nH]c2n1	301065758	FCESCZVJEHJZQZ-UHFFFAOYSA-N	251.293	2.585	0	50	CFAA	
CC(C)[C@@H](O)CC(=O)N1CCCC[C@H]1c1nccs1	269685468	MFMGTFSSNVFJPE-RYUDHWBXSA-N	282.409	2.604	0	50	CFAA	
COc1ccccc1Cc1noc([C@H]2CCCO2)n1	273748050	PKJSNDZAJWGAFS-GFCCVEGCSA-N	260.293	2.521	0	50	CFAA	
CCCCCNS(=O)(=O)Cc1ccc(F)cc1C	170613272	KSVPMFSBCOZLLB-UHFFFAOYSA-N	273.373	2.744	0	50	CFAA	
O=C1CCc2cc(NCc3cc[nH]c3)c(F)cc2N1	170601206	WSFIWOOQUAEEIQ-UHFFFAOYSA-N	259.284	2.651	0	50	CFAA	
Cc1ccc(NCc2ccc3c(c2)CCC(=O)N3C)cn1	187600991	OXODTGCARDOYQY-UHFFFAOYSA-N	281.359	2.911	0	50	CFAA	
O=C(Nc1ncc(-c2cnccn2)s1)[C@H]1CC=CCC1	574974164	BHRAGAHAZDVDMS-JTQLQIEISA-N	286.360	2.895	0	50	CFAA	
COc1ccnc(NC(=O)[C@H]2CCCc3cccnc32)c1	192647791	QEGPRZSCMPQLOK-ZDUSSCGKSA-N	283.331	2.544	0	50	CFAA	
COc1cc(SC)ccc1NCc1nccn1C	193498654	MAHNLMVZRYYEKJ-UHFFFAOYSA-N	263.366	2.763	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1C[C@H]2CCC[C@H]21	674765526	KUOPQOYFPKDPIK-GDBMZVCRSA-N	296.374	2.948	0	50	CFAA	
Cc1cc(CNCCO[C@H]2CCCCO2)ccc1F	585085394	ALAAKHGPMBXHOR-HNNXBMFYSA-N	267.344	2.767	0	50	CFAA	
COCC1CC(NC(=N)N2CCC[C@H]2c2ccsc2)C1	1614974076	JQJWIOFNHFKOIA-UBHUBRDASA-N	293.436	2.834	0	50	CFAA	
CC(C)NC(=O)c1ccccc1-c1cccnc1N(C)C	1875242827	DHGUQODSPUZVBH-UHFFFAOYSA-N	283.375	2.953	0	50	CFAA	
O=C(O)[C@H]1CN(Cc2ccoc2)C[C@@H]1c1cccc(F)c1	220064582	VDAUSJYBXAYZCX-CABCVRRESA-N	289.306	2.719	0	50	CFAA	
CC[C@H]1CCCCN1Cc1cc(C(N)=O)cs1	157466239	KVUBEARSKZYMQX-NSHDSACASA-N	252.383	2.612	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O	6699156	XOJNGFNJUPJPNF-NWDGAFQWSA-N	277.295	2.740	0	50	CFAA	
CC(C)OCc1ccc(C(=O)Nc2nccs2)o1	12382731	UPEWXARNUCWXOC-UHFFFAOYSA-N	266.322	2.913	0	50	CFAA	
COc1ccc(CC(=O)NCCc2ccccc2OC)cc1	13327939	MDKKPBCECNPMIB-UHFFFAOYSA-N	299.370	2.605	0	50	CFAA	
O=C(NC1CCCC1)c1n[nH]nc1-c1cccc(Cl)c1	206652691	QKLJJXDLZXGOGI-UHFFFAOYSA-N	290.754	2.798	0	50	CFAA	
CCn1cc([C@H]2OCC[C@@H]2CNc2ncccc2F)cn1	1857529434	HYYQBIZGXJOENN-RISCZKNCSA-N	290.342	2.627	0	50	CFAA	
CCOC(=O)C(=CNc1ccc(C)cc1C)C(=O)OCC	100452753	MXFZEZXAMXAJSR-UHFFFAOYSA-N	291.347	2.725	0	50	CFAA	in-vitro
O=C(C1CCCCC1)N1CCN(c2ccccc2)CC1	376646	TYFRDWJFEKSKLP-UHFFFAOYSA-N	272.392	2.916	0	50	CFAA	
C/C(=C\C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)O	5516739	RHXRJUKBUCXXPL-QHHAFSJGSA-N	274.103	2.963	0	50	CFAA	
Clc1cnc(COc2ccc3c(c2)CNC3)s1	905613428	CMENKSDXWMWQBU-UHFFFAOYSA-N	266.753	2.979	0	50	CFAA	
Cc1cncc([C@@H]2CCCN2Cc2n[nH]c3c2COCC3)c1	931567855	ZFCCRVQCJOQDNH-KRWDZBQOSA-N	298.390	2.523	0	50	CFAA	
COc1cc(C(=O)N[C@@H]2C=CCC2)c2ccccc2n1	855434399	KLGYRXDGRBGNNI-LLVKDONJSA-N	268.316	2.692	0	50	CFAA	
Cc1cc(-c2noc(CC[C@H]3CCNC3)n2)ccc1F	134612582	KJZYCBYQQKWDGS-NSHDSACASA-N	275.327	2.726	0	50	CFAA	
C[C@@H](NCCC[S@](C)=O)c1nccc2ccccc12	1183939652	NIORNSQDLMHFAF-BLVKFPJESA-N	276.405	2.654	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)c1cc2cc(F)ccc2s1	269186973	CSDCENNYPLVDQY-NSHDSACASA-N	278.352	2.604	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H](C3)C2)cc1O	311359323	ZUHZGVHQDDRZNL-STQMWFEESA-N	259.349	2.963	0	50	CFAA	
CCc1nsc(NCc2cccc3nsnc23)n1	952992381	LNZOQQMHHRROCP-UHFFFAOYSA-N	277.378	2.717	0	50	CFAA	
Cc1cc(C2CC2)ncc1C(=O)N(C1CCC1)C1COC1	2325786634	KWUZTAABIGPUIZ-UHFFFAOYSA-N	286.375	2.661	0	50	CFAA	
CCc1noc(-c2cc(OC)nc3ccccc23)n1	904344851	UFSBMIINIDEOBV-UHFFFAOYSA-N	255.277	2.856	0	50	CFAA	
O=C1OC[C@@H](Cc2cccc(O)c2)[C@@H]1Cc1cccc(O)c1	1360	HVDGDHBAMCBBLR-PBHICJAKSA-N	298.338	2.672	0	50	CFAA	endogenous,in-man
Cc1ccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)cc1	146739	MCQNIEJDSDQIDA-HNNXBMFYSA-N	295.342	2.756	0	50	CFAA	
COc1ccc(C(=S)N2CCOCC2)c2ccccc12	451570	GQURQKMKKBBSRE-UHFFFAOYSA-N	287.384	2.856	0	50	CFAA	
O=S(=O)(c1c(F)cccc1F)N1CCCCCC1	466075	RDEJTAXSRRILCD-UHFFFAOYSA-N	275.320	2.530	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccccc1N1CCOCC1	569364	OIDKJTLHLDHPNV-UHFFFAOYSA-N	296.370	2.704	0	50	CFAA	
C[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	858676	KKSIMQNHJFNGEW-LBPRGKRZSA-N	265.312	2.914	0	50	CFAA	
CCC[C@H](C)NC(=O)Cc1ccc(OC)c(OC)c1	1218087	LECBCQYGSJCFKM-NSHDSACASA-N	265.353	2.551	0	50	CFAA	
COc1cc(C)cc(OCc2ccc3c(n2)NCC3)c1	2356155335	CNXCLUGJWLIPQO-UHFFFAOYSA-N	270.332	2.946	0	50	CFAA	
CCC[C@@H](C)c1nnc(NC(=O)[C@@H]2CCCO2)s1	2865507	PPFDYGCPZJMAMV-BDAKNGLRSA-N	269.370	2.559	0	50	CFAA	
C[C@@H]1CC(=O)c2cnc(N3C[C@@H](C)C[C@H](C)C3)nc2C1	4777160	FTJKLVIDXBWGOG-SRVKXCTJSA-N	273.380	2.724	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccc(OCC)cc2)CC1	6730238	ZNPQLUKXHSZNIG-UHFFFAOYSA-N	291.395	2.645	0	50	CFAA	
CC(=O)c1ccc(S(C)(=O)=O)c(N2CC[C@H](C)[C@@H]2C)c1	222262338	RQLKWLYJANRVGH-QWRGUYRKSA-N	295.404	2.527	0	50	CFAA	
CCOC(=O)n1nc(-c2ccc(Cl)cc2)cc1N	8783072	ZCYCGRXZBNHEBZ-UHFFFAOYSA-N	265.700	2.790	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1	100744831	WYGYGYHPRDKASH-ATZCPQFDSA-N	295.338	2.591	0	50	CFAA	
CC(C)[C@H](C)N(C(=O)N[C@H](C)[C@H]1CCCO1)C1CC1	246092497	NMLLKDFDZJIKEB-MBNYWOFBSA-N	268.401	2.772	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)Cc2ccccn2)cc1F	67642978	GWASYUUAYXOXDV-NSHDSACASA-N	288.322	2.649	0	50	CFAA	
COC[C@H](C)OC(=O)[C@H]1C[C@H]1c1cccc(F)c1F	246606716	RCVAPFSKTXBYPS-LSJOCFKGSA-N	270.275	2.646	0	50	CFAA	
CC(C)c1ccccc1OC/C=C/CN1CCNCC1	22916964	DXJFYYCZPXFUTO-AATRIKPKSA-N	274.408	2.650	0	50	CFAA	
CC(C)CN1CCC[C@H]1c1ccc(C(N)=O)s1	23430056	QKEOVADXGITEAC-JTQLQIEISA-N	252.383	2.640	0	50	CFAA	
CC1=C(CCN2CCN(C)[C@@H](CCO)C2)C(C)(C)CCC1	20782223	XNMXDNCXTLFIMM-INIZCTEOSA-N	294.483	2.902	0	50	CFAA	
Oc1ccc(Cl)cc1CN[C@@H]1c2ccccc2C[C@@H]1O	238002809	WSRQOABYIPUFMX-JKSUJKDBSA-N	289.762	2.794	0	50	CFAA	
Cc1cc(CN(CCN(C)C)Cc2sccc2C)[nH]n1	63847861	OZRUVAVMNJSJSX-UHFFFAOYSA-N	292.452	2.652	0	50	CFAA	
O=C(CCc1ccccc1Cl)N1CCO[C@@H](C2CC2)C1	217883657	PIBFXMKNSWOKCU-OAHLLOKOSA-N	293.794	2.910	0	50	CFAA	
NC(=O)c1cccc(-c2ccc(F)c3cccnc23)n1	216465551	BDQKIYVBMJXDQM-UHFFFAOYSA-N	267.263	2.535	0	50	CFAA	
CCO[C@@H]1C[C@H](N(C)CCC(=O)O)C12CCCCC2	236858384	MWETXIBFUUKWRJ-QWHCGFSZSA-N	269.385	2.521	0	50	CFAA	
CN(CCCOCc1ccccc1)c1ncccn1	241897191	TWKRFWNLKCDHAN-UHFFFAOYSA-N	257.337	2.520	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@@H]1CCc2ccccc2C1	219541482	NIKWTHWTKKICRX-CQSZACIVSA-N	270.332	2.579	0	50	CFAA	
O=C(O)c1snc2ccc(Br)cc12	214601012	XALPQVGTZQNXCH-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	
C[C@H](SCc1ccccc1)C(=O)NC1CCN(C)CC1	48609123	NPHMBIYMHAVPGN-ZDUSSCGKSA-N	292.448	2.519	0	50	CFAA	
CCC1(CC)CCN(C(=O)N[C@H]2CCn3ccnc32)C1	1365392419	RICODQMRKIJEMU-LBPRGKRZSA-N	276.384	2.550	0	50	CFAA	
Cc1nc2ccccc2c(N2CC[C@@](F)(CO)C2)c1C	338421297	ONKHOPWDCBMRHV-INIZCTEOSA-N	274.339	2.762	0	50	CFAA	
O=C(NCCc1cccc(Cl)c1)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	457378937	FBWFLUSPBZYUCK-YUTCNCBUSA-N	291.778	2.614	0	50	CFAA	
c1ccc(N2CCCN(CCN3CCCCC3)CC2)cc1	132241916	PHXXXZYYZOWAOG-UHFFFAOYSA-N	287.451	2.685	0	50	CFAA	
CCSc1ccc(C(=O)N2CCCC[C@@H](N)C2)s1	82098122	JOQGFYDPPLXYLJ-SNVBAGLBSA-N	284.450	2.814	0	50	CFAA	
CCc1nc(N[C@H](C)C(=O)O)c2c3c(sc2n1)CCC3	41090239	FUJCRAMMIMVTGZ-SSDOTTSWSA-N	291.376	2.627	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1CC[C@H]1CCOC1	95385468	UIWFGUULPAIWBE-ZDUSSCGKSA-N	257.333	2.737	0	50	CFAA	
CCCn1ncc(C(=O)N2CCC[C@@H]2c2ccccn2)c1C	91846776	XYZYMVIZXRGCDN-MRXNPFEDSA-N	298.390	2.974	0	50	CFAA	
Cc1ccc(C)n1CC(=O)Nc1ccc(Cl)cn1	253396197	AWDWNXZBJIWJBK-UHFFFAOYSA-N	263.728	2.792	0	50	CFAA	
Fc1cc(Cl)ccc1N1CC[C@@H](NCc2cn[nH]c2)C1	623755343	BKFSHXZORNVSLM-GFCCVEGCSA-N	294.761	2.571	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(Cl)c(OC(F)F)cc1Cl	263624850	URRLMSFWKFDJNJ-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
Cc1[nH]c2c(c1C(=O)N[C@H](C)c1cccnc1)C(=O)CCC2	534645422	IWQLRZVAUUOUSL-SNVBAGLBSA-N	297.358	2.728	0	50	CFAA	
NC[C@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1	299800181	VSWNOLIDBXVREM-QGZVFWFLSA-N	288.435	2.592	0	50	CFAA	
COc1ccc([C@H](C)n2cnc3ncccc3c2=O)cc1F	584899718	BPIPFQQJXZSSJD-JTQLQIEISA-N	299.305	2.549	0	50	CFAA	
Cc1cccc(-n2ncnc2CCCN2CCCCCC2)n1	670465140	LYTVRPZHPXZKRW-UHFFFAOYSA-N	299.422	2.779	0	50	CFAA	
Cc1cc2[nH]cc(Br)c(=O)c2cc1C	41702101	JYCOENAJWAVNKI-UHFFFAOYSA-N	252.111	2.907	0	50	CFAA	in-vitro
CCc1nc2n(n1)CCC[C@@H]2N[C@@H]1CCC[C@@H](C)C1	685939677	IBGIZIKJCKURKZ-UPJWGTAASA-N	262.401	2.844	0	50	CFAA	
Cc1ccc(OCCN2C[C@H](C)O[C@H](C)C2)c(C)c1	16192819	QLCQXQJIPIWQHA-GASCZTMLSA-N	263.381	2.791	0	50	CFAA	
CCCCN1C(=O)COc2ccc(Br)cc21	85477191	QTQAROGFSJPAQC-UHFFFAOYSA-N	284.153	2.975	0	50	CFAA	in-vitro
CCNC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C	408519328	GHVSPYNEHVOWFN-RYUDHWBXSA-N	284.400	2.596	0	50	CFAA	
FC(F)(F)c1cc(C2CC2)n(C[C@@H]2CCCO2)n1	634598278	HSISCVMACSHJNX-VIFPVBQESA-N	260.259	2.958	0	50	CFAA	
O=C(Nc1ccc(O)cc1)Nc1ccc(-n2nccn2)cc1	170600054	FKJUEDUWSOSQDN-UHFFFAOYSA-N	295.302	2.617	0	50	CFAA	
C[C@H](C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C)c1cccnc1	188709829	JHDSAIDCMNUXBM-CFVMTHIKSA-N	290.407	2.753	0	50	CFAA	
Cc1cc(N2CCC(c3ccncc3)CC2)nc(C)n1	192245871	CHRYQJJNLVACQA-UHFFFAOYSA-N	268.364	2.872	0	50	CFAA	
Cc1noc2ncnc(N3CCC[C@H]3C3CCC3)c12	192450203	KZKJWZYMUPADAE-NSHDSACASA-N	258.325	2.695	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NCc1nnc(C2CC2)o1	194006525	SMGLCUFPTQVUJI-UHFFFAOYSA-N	291.738	2.839	0	50	CFAA	
Cc1ccc(CN(C)[C@@H](Cc2ccccc2)C(=O)O)nc1	652473652	HIRCAYRHEPTFIO-INIZCTEOSA-N	284.359	2.518	0	50	CFAA	
O=C(Cc1cccc(C2CC2)c1)NC1(C(=O)O)CCCC1	668267279	JHAMIWAZVHCXHA-UHFFFAOYSA-N	287.359	2.620	0	50	CFAA	
CN(C(=O)CCc1cc(Cl)cs1)c1cn[nH]c1	748393124	MHKCSTFYNBAHJG-UHFFFAOYSA-N	269.757	2.720	0	50	CFAA	
CC(C)c1cccc(NC(=S)N2CCO[C@H]3C[C@@H]32)c1	793266505	AYMBBXAENJLPPX-KBPBESRZSA-N	276.405	2.980	0	50	CFAA	
Cc1cc(C)cc(C(=O)Nc2ccc(C(N)=O)cc2)c1	496555	QKROPEIYUOALFB-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
Cc1c(F)cccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	620311	POGRGRXDFQZCOA-MNOVXSKESA-N	279.311	2.964	0	50	CFAA	
O=C(c1ccoc1)N1CCC([C@H](O)c2cccs2)CC1	1506422331	QGHDALCAIXBKGL-AWEZNQCLSA-N	291.372	2.927	0	50	CFAA	
CCCC[C@@H]1CN(Cc2ccc(CO)o2)C[C@H](C2CC2)O1	1529197304	OCDCTFQBMZCLOV-RHSMWYFYSA-N	293.407	2.942	0	50	CFAA	
Cc1ncsc1-c1nccn1[C@@H]1CCCN(C)C1	1857724267	SGCCBFMZEPTNDU-LLVKDONJSA-N	262.382	2.582	0	50	CFAA	
CSc1nccc(N(C)CCc2scnc2C)n1	1529139817	VFVSXUHUHMKVBF-UHFFFAOYSA-N	280.422	2.642	0	50	CFAA	
Cc1nn(Cc2ccc(CO)cc2)c(C)c1Br	163277733	DECFOMMYNHJMQG-UHFFFAOYSA-N	295.180	2.803	0	50	CFAA	
COc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1	5008063	CWCMZMIKEMFOOK-UHFFFAOYSA-N	285.299	2.719	0	50	CFAA	
CCOC(=O)c1cccc(Oc2cncc(C)n2)c1	12370724	ALDBUDYDJSLBJO-UHFFFAOYSA-N	258.277	2.754	0	50	CFAA	
Cc1cc(NC(=O)C[C@@H](C)n2nc(C)c(C)c2C)no1	12420503	QGYJQNYLKFAVKK-MRVPVSSYSA-N	276.340	2.695	0	50	CFAA	
Fc1ccc(-n2cccn2)c(-c2nccn2[C@@H]2CCOC2)c1	1857668062	MTZQFAAAIOZFND-CYBMUJFWSA-N	298.321	2.836	0	50	CFAA	
Cc1ccc2ncnc(N[C@H](c3nccn3C)C(C)C)c2n1	1857671520	UTRILXPSYZPLRO-ZDUSSCGKSA-N	296.378	2.876	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)C[C@H](C)n2cccn2)C1	424672349	YQDKCEBWWZYXHP-UONOGXRCSA-N	295.452	2.968	0	50	CFAA	
O=C(Nc1cnc2ccccc2c1)[C@@H]1CCn2cncc2C1	130640387	CTZHNZAYAKRILH-CYBMUJFWSA-N	292.342	2.632	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CC[C@H](C)[C@@H]1C	131448480	NEWFHIREERAWPC-CWSCBRNRSA-N	263.385	2.777	0	50	CFAA	
CCc1ccncc1NC(=O)C[C@@H]1CC(C)(C)CO1	911901131	DIHLEZJASRJRKG-GFCCVEGCSA-N	262.353	2.788	0	50	CFAA	
COc1c(N)c(Br)cc(Br)c1F	1857775632	UZYZUPZOPLRFHD-UHFFFAOYSA-N	298.937	2.942	0	50	CFAA	
CCOc1ccc(CN2[C@@H](CC)CC[C@@H]2C(=O)O)cc1	1875283359	OZNCGPSAUUEJNP-DZGCQCFKSA-N	277.364	2.913	0	50	CFAA	
O=C1N[C@]2(CC[C@@H]3C[C@@H]32)C(=O)N1c1ccc2cnsc2c1	1875290734	AUPMAYSNLUQZOW-SXKNGAHQSA-N	299.355	2.521	0	50	CFAA	
C=CC(=O)N(Cc1nonc1C)C[C@@H]1C(C)=CCC[C@H]1C	1875374705	XZTKQYMYKFGNAL-TZMCWYRMSA-N	289.379	2.885	0	50	CFAA	
CNc1nc(C)ccc1C(=O)Nc1ccnn1C1CCC1	890366210	WEQHVNQYVAOUIW-UHFFFAOYSA-N	285.351	2.606	0	50	CFAA	
CCC(CC)NC[C@H](O)COc1ccc(C)cc1C	32537318	VFNKGIUJSMNACF-HNNXBMFYSA-N	265.397	2.821	0	50	CFAA	
CC(C)(C)c1ccc(CN2CC[C@](F)(CO)C2)cc1	338625958	PFJARZVGLMGEHD-MRXNPFEDSA-N	265.372	2.890	0	50	CFAA	
O=C(NCCc1ccncc1)Nc1cccc(F)c1	615295	ZAJINJRAMNCGCF-UHFFFAOYSA-N	259.284	2.585	0	50	CFAA	
Cn1nc(-c2cccc3c2OC(F)(F)O3)nc1C1CC1	2100547877	QFTROSVTJRHXER-UHFFFAOYSA-N	279.246	2.681	0	50	CFAA	
CCc1ccccc1-c1ccc(-c2n[nH]c(=N)[nH]2)o1	2100555526	VHXQSZDLKNVLPX-UHFFFAOYSA-N	254.293	2.707	0	50	CFAA	
Cc1ccc(NC(=S)NCCc2ccccc2)nc1	13519717	FTLVKPIQAUANGB-UHFFFAOYSA-N	271.389	2.919	0	50	CFAA	in-vivo
O=C(O)CC[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C1CCC1	581314807	GNYQTMHTUCGWPM-MELADBBJSA-N	279.380	2.669	0	50	CFAA	
CCOC(=O)c1sc2ncn(CC(C)C)c(=O)c2c1C	132373	RACAXUBNAMIHIM-UHFFFAOYSA-N	294.376	2.599	0	50	CFAA	
O=C(O)[C@H]1CS[C@H](c2cccc3ccccc23)N1	138358	WSGHWUWDWJRTFR-CHWSQXEVSA-N	259.330	2.628	0	50	CFAA	
COc1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1	149095	NEEXDKFZRZVLKP-UHFFFAOYSA-N	290.344	2.915	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccccc2F)C1	238330	AMKUTZRLOAXXMQ-ZDUSSCGKSA-N	265.328	2.601	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	397912	GFFMJPWPZMZWDP-CHWSQXEVSA-N	261.321	2.825	0	50	CFAA	
OCc1cccn1-c1ccc(I)cc1	470389	CKCHCFYGGVKTIZ-UHFFFAOYSA-N	299.111	2.574	0	50	CFAA	
CCC(=O)Nc1nn(CC)c2nc3ccccc3cc12	531316	ZFHMHQBKLKWVRP-UHFFFAOYSA-N	268.320	2.953	0	50	CFAA	
O=Cc1ccc(OCCOc2ccc(C=O)cc2)cc1	2163893	NZXKMTOTHHFKJB-UHFFFAOYSA-N	270.284	2.769	0	50	CFAA	
Cc1nc(N2CCOc3ccccc3C2)nc(C)c1C	2356151263	AMOYBXHYDBRYEP-UHFFFAOYSA-N	269.348	2.801	0	50	CFAA	
O=C1[C@@H](Nc2ccccc2)CCN1c1ccccc1	3156434	RCMVSOSLBASONY-HNNXBMFYSA-N	252.317	2.904	0	50	CFAA	
O=C(O)[C@@H]1CS[C@H](c2ccc(Cl)c(Cl)c2)N1	3910407	JFVLZAPPBGHGBP-DTWKUNHWSA-N	278.160	2.782	0	50	CFAA	
NC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1	4704982	BAEUKVYUWCFOAF-UHFFFAOYSA-N	298.386	2.940	0	50	CFAA	
COc1ccc(CCN[C@H]2CCCC[C@@H]2OC)cc1OC	4838073	AGSMUKLNMPEAMR-GJZGRUSLSA-N	293.407	2.794	0	50	CFAA	
COCCNC(=O)c1cccc(Oc2ccccc2)c1	6726240	YYQDNANZJXCDFG-UHFFFAOYSA-N	271.316	2.855	0	50	CFAA	
CC(C)CN1C[C@@H](c2nc3ccccc3[nH]2)CC1=O	7425175	BGCVDGJQQFOVCU-NSHDSACASA-N	257.337	2.535	0	50	CFAA	
Cc1ccc(-c2nc(CN(C)C)cc(CN(C)C)c2O)cc1	346814	CWGUIDDLEINBHJ-UHFFFAOYSA-N	299.418	2.886	0	50	CFAA	biogenic
CC(C)CCOc1ccc(C(N)=O)cc1Br	8568825	RKRHAWMVBQKGRZ-UHFFFAOYSA-N	286.169	2.973	0	50	CFAA	
CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@H]1C2	100500984	XXIFNRNIQJKFLP-HRCADAONSA-N	260.333	2.799	0	50	CFAA	biogenic
CN(C)c1nc(-c2cccnc2)cc(C(F)(F)F)n1	65385333	SCKSWIMBBDFSQQ-UHFFFAOYSA-N	268.242	2.623	0	50	CFAA	
CCOc1nc(SC)nc2sc3c(c12)CCN(C)C3	20500835	MLXISIAGVFSXPE-UHFFFAOYSA-N	295.433	2.800	0	50	CFAA	
Cc1ccoc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1	67966707	AHDXHHSBMPBIIM-UHFFFAOYSA-N	285.347	2.832	0	50	CFAA	
CCN(CCN1CCCC1)C(=O)c1sccc1Cl	67446897	BDWZDBAYZIEDPJ-UHFFFAOYSA-N	286.828	2.959	0	50	CFAA	
Oc1cccc(-c2cn(CCCNc3cccnc3)nn2)c1	67784257	KJKXKGJFXXMTRB-UHFFFAOYSA-N	295.346	2.548	0	50	CFAA	
Cc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1	1396525	JCEBMQWAMLUFEX-UHFFFAOYSA-N	297.310	2.720	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCCC2=O)CC1	34523045	VFNVAGFIJXCMPA-UHFFFAOYSA-N	253.342	2.757	0	50	CFAA	
O=C(Nc1ccc(F)cc1)c1ccc2[nH]cnc2c1	3833485	LSUFUTWCMUAOEF-UHFFFAOYSA-N	255.252	2.954	0	50	CFAA	
Cn1cccc1C(=O)C(=O)Nc1cccc(C(F)(F)F)c1	4085420	VXBJPZSNTYWHSO-UHFFFAOYSA-N	296.248	2.865	0	50	CFAA	
O=C(O)CC1CCN(C(=O)c2ccccc2Cl)CC1	34927232	VYHKDHOWJOSDNQ-UHFFFAOYSA-N	281.739	2.667	0	50	CFAA	
CN(Cc1cccc2ncccc12)C[C@H]1CCOC1	72146345	LJWUKWQOGVBKCJ-CYBMUJFWSA-N	256.349	2.703	0	50	CFAA	
C[C@H](CCN(C)[C@H](C)C[S@](C)=O)c1ccccc1	230200849	FRANEKMOHVLMRS-LBTNJELSSA-N	267.438	2.879	0	50	CFAA	
C[C@@H]1CN(c2cnc3cc(F)c(F)cc3n2)[C@H](C)CO1	122609733	HKQPDLNTDNTDTB-RKDXNWHRSA-N	279.290	2.522	0	50	CFAA	
Cc1ccccc1CN(C)C(=O)Cn1ccc(C2(C)CC2)n1	253428371	AFPYHDTXXFPGIA-UHFFFAOYSA-N	297.402	2.902	0	50	CFAA	
Cc1ccc(F)cc1Cn1ccnc1-c1ncc[nH]1	71439558	CCSPSADLHZRRCP-UHFFFAOYSA-N	256.284	2.769	0	50	CFAA	
C[C@]1(CNC(=O)c2csc(-c3ccco3)n2)CCCO1	123244286	OQVQDUIBLYLZHC-CQSZACIVSA-N	292.360	2.702	0	50	CFAA	
Cc1nccc(-c2ccccc2)c1C(=O)NCc1ccon1	216206925	KZDNEAZIRUESTB-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
CN1CCc2ccc(NC(=O)CCc3cncc(F)c3)cc21	123617670	YTFLCTRSLHYDSV-UHFFFAOYSA-N	299.349	2.784	0	50	CFAA	
CCOc1ccc(CN(C)Cc2cc(C)no2)cc1CO	215667898	NMIAXQCMONMZMK-UHFFFAOYSA-N	290.363	2.506	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@H](C)C(=O)N(C)c2ccccc21	369642964	PCTCQZUMZJGDFM-LBPRGKRZSA-N	298.342	2.847	0	50	CFAA	
c1ccc2cc(N3CCN(C[C@H]4CCNC4)CC3)ccc2c1	77357752	IQKZQPFNRGVYFP-INIZCTEOSA-N	295.430	2.571	0	50	CFAA	
FC(F)(F)CCc1ccnc(NCCn2cccc2)n1	71758821	HHWCAJRRJOCSHZ-UHFFFAOYSA-N	284.285	2.885	0	50	CFAA	
Cc1cc(O[C@@H](C)C(=O)N(C)C)cc(C)c1Cl	72117659	LPGFOERGYSRMKV-JTQLQIEISA-N	255.745	2.812	0	50	CFAA	
C[C@@H]1COCCN1c1ccc(NCc2ccn(C)c2)cc1	127587446	DEZCARMNJARFEX-CQSZACIVSA-N	285.391	2.862	0	50	CFAA	
Cc1csc(C(C)(C)NC(=O)[C@@H]2O[C@@H](C)C[C@H]2C)n1	282075628	ZKMAUNSMNLOPTJ-DVVUODLYSA-N	282.409	2.616	0	50	CFAA	
CN(Cc1ccco1)C(=O)c1cc(Cl)cc(F)c1N	242346935	ZKHWKLXXXOFVPB-UHFFFAOYSA-N	282.702	2.927	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)NC[C@H]1CCCOC1	48694570	LLZBKGIRIOSFAE-SNVBAGLBSA-N	298.770	2.897	0	50	CFAA	
C[C@H](Cc1cccc(O)c1)NC(=O)OC(C)(C)C	136938899	MHJORFGMZMQVEZ-SNVBAGLBSA-N	251.326	2.848	0	50	CFAA	
O=C(NCc1nc2ccccc2s1)N1CCSCC1	42817048	VFUQVZNAKHPLSQ-UHFFFAOYSA-N	293.417	2.555	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1[C@H]1COC2(CCCC2)C1	82139171	HZYXEGLRRQVNBA-GFCCVEGCSA-N	272.352	2.856	0	50	CFAA	
COc1ccc(C)cc1-c1n[nH]c(C(F)(F)F)n1	96140262	LZRYZOUCPIHGDV-UHFFFAOYSA-N	257.215	2.808	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@H](C)c2ccncn2)n1C(F)F	426535790	ZMSYZXLUSVILKH-SNVBAGLBSA-N	294.305	2.815	0	50	CFAA	
CC(C)c1noc(CN2C(=O)OC[C@@H]2c2ccccc2)n1	95530461	VRWNQYJASUCTFR-GFCCVEGCSA-N	287.319	2.887	0	50	CFAA	
Cc1nc([C@@H](C)NS(=O)(=O)CC2CCCC2)cs1	330174298	ZAUNJJPYHYVJQZ-SECBINFHSA-N	288.438	2.622	0	50	CFAA	
O=C(NC[C@@H]1CCCCCN1)Nc1cc(F)ccc1F	97742953	XWYDOBCGGPGEJT-NSHDSACASA-N	283.322	2.619	0	50	CFAA	
CNc1nc(C)cc(C[C@H]2COc3cc(OC)ccc3C2)n1	91586346	XBWGVVYLUFNXTR-LBPRGKRZSA-N	299.374	2.629	0	50	CFAA	
COc1ccc(/C=C/CN2CCC(c3ncon3)CC2)cc1	97602186	AWCJYVLDZYHMJC-NSCUHMNNSA-N	299.374	2.971	0	50	CFAA	
COc1ccc(CN(C)Cc2c[nH]nc2C)c(OC)c1C	97681696	ZTALTSRSCJQZNI-UHFFFAOYSA-N	289.379	2.676	0	50	CFAA	
CCCN(CCC)[C@@H](C)c1nc(-c2cccnn2)no1	91548313	KFKMJMYKWGKQFG-NSHDSACASA-N	275.356	2.710	0	50	CFAA	
CC(C)c1nnsc1CN(C)[C@@H](C)Cc1cnccn1	244873174	WLFOMWXUXISCIW-NSHDSACASA-N	291.424	2.515	0	50	CFAA	
CC(C)c1nc(CNC(=O)C[C@@H](C)n2ccnc2)cs1	299782183	XFLAXHAUWXIMRC-LLVKDONJSA-N	292.408	2.731	0	50	CFAA	
CCc1cccc(NC(=O)N2CCO[C@@H](CCOC)C2)c1	299768499	OYXSBQBUWOODRK-HNNXBMFYSA-N	292.379	2.518	0	50	CFAA	
CNCC(=O)Nc1cc(Cl)ccc1N1CCC[C@H](C)C1	952967500	HZXALJNLWMZOJU-NSHDSACASA-N	295.814	2.734	0	50	CFAA	
CCCn1cc(C(=O)NCc2cnc(C)c(C)c2)c(C)n1	952988841	LEWVGOKTEFAZOF-UHFFFAOYSA-N	286.379	2.543	0	50	CFAA	
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C1CCOCC1	952976327	LYNWEZMKBJUCGZ-UHFFFAOYSA-N	290.338	2.692	0	50	CFAA	
CC(C)(C)OC(=O)NCc1nc2c(F)c(F)ccc2[nH]1	201258676	KCJRMHICWJKSGJ-UHFFFAOYSA-N	283.278	2.866	0	50	CFAA	
CCc1noc(-c2nc(-c3ccccc3C)no2)n1	169759376	JYFDLDPKKMICRM-UHFFFAOYSA-N	256.265	2.657	0	50	CFAA	
C[C@H]1C[C@H]1NC(=O)NCC12CC3CC(CC(C3)C1)C2	170620794	HFSRQNBZDXCXRX-MFRLZJNGSA-N	262.397	2.910	0	50	CFAA	
O=C(C1CC=CC1)N(c1ccccc1)[C@H]1CCOC1	170612124	RYVDHECWLIQPOX-HNNXBMFYSA-N	257.333	2.775	0	50	CFAA	
O=C(O)C[C@@H]1CCCCN1Cc1cccc2c1CCOC2	634692096	UJCFRPINJYQBAO-HNNXBMFYSA-N	289.375	2.589	0	50	CFAA	
COc1cccc(CNc2ccc3c(c2)CCC(=O)N3)n1	189429833	OWJWWNXLTPELPV-UHFFFAOYSA-N	283.331	2.587	0	50	CFAA	
CCn1c(=NCc2ccc3nc[nH]c3c2)[nH]c2ccccc21	578382090	XJVFPYZGXHWZAM-UHFFFAOYSA-N	291.358	2.967	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O	675050396	SRZIWRUJWLMSFT-QJPTWQEYSA-N	283.368	2.887	0	50	CFAA	
Clc1ccc(Cl)c([C@@H]2NCCc3[nH]cnc32)c1	65371767	ZFUQCDQESDFAIC-NSHDSACASA-N	268.147	2.952	0	50	CFAA	
CCCN1CCC[C@H](Nc2ncc(C(=O)O)cc2Cl)C1	1704277909	NTXTYDMUMRBAEI-NSHDSACASA-N	297.786	2.720	0	50	CFAA	
Cc1ccc2c(C)cc(N3C[C@H](O)[C@@H](F)C3)nc2c1C	1615734441	GISNQOVKIFBMOU-KBPBESRZSA-N	274.339	2.679	0	50	CFAA	
CC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1	610866	QRQURRWDHAGTOU-UHFFFAOYSA-N	269.304	2.606	0	50	CFAA	
CN(Cc1cncn1C1CCCCC1)C[C@@H]1CCCO1	1506419495	QTSQKSABLLASPN-INIZCTEOSA-N	277.412	2.999	0	50	CFAA	
Cc1nc(NCCn2cnc(C)c2C)c2ccccc2n1	1506401347	ZBXYSPHGARAUHE-UHFFFAOYSA-N	281.363	2.864	0	50	CFAA	
COCC1CCN(C(=O)OCc2ccccc2)CC1	306594265	FGIVTSHUPBOQDU-UHFFFAOYSA-N	263.337	2.682	0	50	CFAA	
CCCCCOC(=O)NC[C@H](O)c1ccccc1	2493512	OEMRHUNAGJLTGR-ZDUSSCGKSA-N	251.326	2.636	0	50	CFAA	
CC(C)CNS(=O)(=O)c1ccc(C(C)(C)C)cc1	365450	XBQCTILGBQHHFI-UHFFFAOYSA-N	269.410	2.918	0	50	CFAA	
CC[C@@H]1SCCn2c(CCc3ccccc3O)nnc21	1772813113	WLXARBGDLKTXBC-ZDUSSCGKSA-N	289.404	2.967	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)N(C)Cc1ccccc1	5283610	IRYVIDWVVRNASF-UHFFFAOYSA-N	282.343	2.917	0	50	CFAA	
COc1ccc(CCN(C)Cc2ccco2)cc1OC	16513149	PRQWPOPMBBYRSK-UHFFFAOYSA-N	275.348	2.971	0	50	CFAA	
CCCN1CCC(NC(=O)c2csc(C)c2)CC1	16580692	VOLLIUJMPMNLLM-UHFFFAOYSA-N	266.410	2.661	0	50	CFAA	
CN1Cc2cc(-c3ccnc4c3ccn4C)ccc2C1=O	1875241254	SAAXOPOQHRMERO-UHFFFAOYSA-N	277.327	2.826	0	50	CFAA	
C[C@H](Nc1nc(C2CC2)ns1)c1nnc2n1CCCC2	301945257	AWGDRPIGTOBYGZ-QMMMGPOBSA-N	290.396	2.516	0	50	CFAA	
Cc1c(NC(=S)NC(=O)CC(C)C)cccc1C(=O)O	305638	UKFQJPXYRCTGSQ-UHFFFAOYSA-N	294.376	2.552	0	50	CFAA	
O=C(COc1ccc(F)cc1)NCc1ccccc1	1117023	SVMPYJCAUPFKLV-UHFFFAOYSA-N	259.280	2.521	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cc(F)ccc2CO)c1	1242340894	JSAMKMYHEHHNDT-UHFFFAOYSA-N	273.307	2.687	0	50	CFAA	
Cc1cc(CN2CCCN(C)CC2)c2ccccc2n1	20538465	VESNHBIITGDFJF-UHFFFAOYSA-N	269.392	2.681	0	50	CFAA	
Cc1ccc(C)c(C(=O)NC[C@@H](CC2CC2)C(=O)O)c1	405280689	BITFXZQLBXTGIV-CYBMUJFWSA-N	275.348	2.534	0	50	CFAA	
CC(C)c1nnsc1CN1CCC[C@@]2(CCOC2)C1	95376958	ZYYJOUPXMNLLNP-CQSZACIVSA-N	281.425	2.664	0	50	CFAA	
CCCCc1ccc(-c2n[nH]c(N3CCOCC3)n2)cc1	2100539697	UWKKJOMFFAEVHD-UHFFFAOYSA-N	286.379	2.651	0	50	CFAA	
O=C(C[C@@H]1Cc2ccccc2CN1)NCc1ccccc1F	2325774612	CKTMNCTWXXZGPP-INIZCTEOSA-N	298.361	2.547	0	50	CFAA	
CCn1ccc(CN(C)C2=NC[C@@H](c3ccccc3)N2)c1	2325864000	CVMLQZMROQRHTO-INIZCTEOSA-N	282.391	2.640	0	50	CFAA	
CN(Cc1cccc(O)c1)C1=NC[C@H](c2ccccc2)N1	2325864295	LPVATZCETYLMQD-MRXNPFEDSA-N	281.359	2.525	0	50	CFAA	
O=C(N[C@H]1[C@@H]2CN(CCCC3CCC3)C[C@@H]21)c1ccccc1	958115725	QJHFBMIBBDNDHY-PIIMJCKOSA-N	298.430	2.927	0	50	CFAA	
O[C@H]1CCCN(Cc2ccc(F)c(Br)c2)C1	200712	JMENTCLFQCEZET-JTQLQIEISA-N	288.160	2.545	0	50	CFAA	
Fc1ccc([C@@H]2C[C@H](c3cccnc3)Nc3ncnn32)cc1	221756	PFGQWTMIYXNAJB-CABCVRRESA-N	295.321	2.959	0	50	CFAA	
CC(=O)Nc1ccc(NC(C)=O)c(C(F)(F)F)c1	225156	FLMWPELZPVLUCO-UHFFFAOYSA-N	260.215	2.622	0	50	CFAA	
CCC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C	392022	JPVUNRZZXRGUBY-CYBMUJFWSA-N	257.330	2.641	0	50	CFAA	
COC(=O)c1ccc(COC(=O)c2cccs2)cc1	471712	LPKYEEJKPRVSRP-UHFFFAOYSA-N	276.313	2.892	0	50	CFAA	
CC(C)Oc1nccn2c(-c3ccc(CO)cc3)cnc12	2356159998	YOEQIMDPVGILOT-UHFFFAOYSA-N	283.331	2.676	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O	4240524	ZQBQAMXKTHNSQM-CYBMUJFWSA-N	291.347	2.823	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@@H]1CN1CCCC1	4290035	JXLXDVBJLMHKSG-MRXNPFEDSA-N	288.391	2.883	0	50	CFAA	
O=C(Cn1cnc2ccccc21)N1CCc2ccccc21	4882392	PVTBOIBGOJNWJJ-UHFFFAOYSA-N	277.327	2.626	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)c1cc(C)no1	6738049	CVDUBEHDASAATI-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
CCc1ncc(C(=O)N2C[C@@H]3C[C@H]4C[C@H]2C[C@H](C4)C3)cn1	102176995	MJKPDOZUNJXQBV-DHFHTIAQSA-N	285.391	2.690	0	50	CFAA	
C[C@@H](Cc1ccncc1)NC(=O)c1c[nH]c(C(F)(F)F)c1	342170615	JHTSCLQQFCZEHF-VIFPVBQESA-N	297.280	2.790	0	50	CFAA	
Fc1ccccc1Cc1noc(C2CCOCC2)n1	67713387	KYJNUUUDQWIXOH-UHFFFAOYSA-N	262.284	2.694	0	50	CFAA	
COc1cc(NCc2ccccc2-n2ccnc2C)ncn1	65533991	VCNNMJCCJNEHDF-UHFFFAOYSA-N	295.346	2.591	0	50	CFAA	
O=C(O)[C@H]1CC(=O)N(Cc2ccccc2-c2ccccc2)C1	65408202	BDEHUGNCLUVHLE-HNNXBMFYSA-N	295.338	2.787	0	50	CFAA	
CCN1CCC[C@@H](N2CCC(CN3CCCCC3)CC2)C1	32511793	SNKYYSOJPXDMBK-GOSISDBHSA-N	293.499	2.669	0	50	CFAA	
Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1	240452	AZPJXONNBLOZFE-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	biogenic,in-vitro
Fc1ccc(OCc2nc(-c3ccncc3)no2)cc1	1421779	NNEXEEBJAUUIKG-UHFFFAOYSA-N	271.251	2.850	0	50	CFAA	
CCCNC(=O)c1ccnn1COc1ccc(Cl)cc1	2805372	KTNUOTWMFGCBOO-UHFFFAOYSA-N	293.754	2.713	0	50	CFAA	
CC(=O)N[C@H](c1nc(Cc2cccc(C)c2)no1)C(C)C	32558272	XZDAIWNMPSPFHG-HNNXBMFYSA-N	287.363	2.802	0	50	CFAA	
O=C(c1ccoc1)N1CCCC[C@H]1CCn1cccn1	77408189	BFZZJLGVGZNIBD-AWEZNQCLSA-N	273.336	2.561	0	50	CFAA	
C[C@@H](Cn1nc(-c2ccco2)oc1=O)c1ccccc1	125570896	WWYZDNBURJFHSV-NSHDSACASA-N	270.288	2.900	0	50	CFAA	
C[C@H](c1ccc(-c2cccc(N)n2)cc1)N1CCOCC1	32587179	VWUFGBNEAFAAHF-CYBMUJFWSA-N	283.375	2.724	0	50	CFAA	
O=C(O)C[C@H]1CCCN1C(=O)Cc1ccc2ccccc2c1	261946221	MFSJXIVEKRVWAX-MRXNPFEDSA-N	297.354	2.848	0	50	CFAA	
C[C@@H]1C(=O)C[C@]2(C)CCC[C@]12CCC1OCCO1	71785875	BEBGIEYSYNJDDB-UGFHNGPFSA-N	252.354	2.925	0	50	CFAA	
Nc1c(F)cc(Cl)cc1C(=O)N[C@@H]1CC=CCC1	280933858	KQVQJOHVHMGWPP-SECBINFHSA-N	268.719	2.900	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)C23CCCN2CCC3)cc1F	377989152	HNPACZCJNNVTJQ-CYBMUJFWSA-N	290.382	2.940	0	50	CFAA	
C[C@H](NC(=O)[C@@H](C)Sc1ncc[nH]1)c1ccccc1	172932421	VDPPRHSNAVJGPQ-WDEREUQCSA-N	275.377	2.768	0	50	CFAA	
CCOC(=O)c1ccnc(Oc2ccc(C(=O)O)cc2)c1	83251962	DRJHFEZHYKMYMB-UHFFFAOYSA-N	287.271	2.749	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN[C@@H](C)Cc1ccccc1	44124534	JCQAPIRGGYEPQW-FUHWJXTLSA-N	299.414	2.956	0	50	CFAA	
CCOC(=O)[C@@H](Cc1cccc(Cl)c1)C(C)=O	41324736	AKCGBPLXOXNIRT-LBPRGKRZSA-N	254.713	2.651	0	50	CFAA	
Cc1cc(CNC(=O)NC2CCC(C(C)C)CC2)n(C)n1	285407200	MKOBJZSXZQTGHT-UHFFFAOYSA-N	292.427	2.743	0	50	CFAA	
COCCN1C[C@H](Cc2ccc(F)c(Cl)c2)CC1=O	222256760	KMRSULQCOGAQOE-LLVKDONJSA-N	285.746	2.517	0	50	CFAA	
CC(C)c1cc(NC[C@H](O)c2cccs2)ncn1	95361964	MGGDTJPYOFJGBL-NSHDSACASA-N	263.366	2.807	0	50	CFAA	
CSc1ccc(CN2CCC[C@@H]2CCO)cc1	97474883	QLJPVAJTFDZAEO-CYBMUJFWSA-N	251.395	2.755	0	50	CFAA	
CN1CCCC[C@H]1CCC(=O)NCCc1ccc(F)cc1	95383658	YDKDZVNTIFLHQY-INIZCTEOSA-N	292.398	2.749	0	50	CFAA	
Cc1nn(C)c2nc(N(C)CC[C@H]3CCCCO3)sc12	95506353	MIYPTLQQBKYCKS-LLVKDONJSA-N	294.424	2.734	0	50	CFAA	
COc1ccc(-c2ncnn2Cc2cccc(C)c2)o1	91877132	UNFIBYVSQRALEW-UHFFFAOYSA-N	269.304	2.903	0	50	CFAA	
O=c1c2ccncc2ncn1Cc1cc2ccccc2o1	438302490	LFMRCGLPLKEYOD-UHFFFAOYSA-N	277.283	2.586	0	50	CFAA	
CN1[C@H]2CC[C@H]1CC(Nc1ncnc3ccccc13)C2	296091062	TZHZXRVPPWYJCR-STQMWFEESA-N	268.364	2.667	0	50	CFAA	
C/C=C/C(=O)N(CCOC)Cc1ccc(OCC)cc1	534632994	LGEQLCAGGFPVAR-GQCTYLIASA-N	277.364	2.636	0	50	CFAA	
Cc1ccc2[nH]cc(-c3nc(C)cc(C(=O)O)n3)c2c1	534648706	CXWDZQHSVIXPFP-UHFFFAOYSA-N	267.288	2.940	0	50	CFAA	
NCc1cc(Br)cc(Br)c1F	263623039	DDBGHRHRQYYLSX-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CCN(Cc1ccncc1)Cc1ccc2c(c1)CNCCO2	299791956	DHXQVEKZFBCZBG-UHFFFAOYSA-N	297.402	2.586	0	50	CFAA	
Fc1ccc([C@H]2CCN(c3nnc4ccccn34)C2)cc1	826584911	GCSGFZUNULRCEU-ZDUSSCGKSA-N	282.322	2.862	0	50	CFAA	
CCCC[C@H]1CC[C@H](C(=O)N[C@H]2CCOC[C@@H]2OC)CC1	670470909	NEOOCMHZHRXIKP-VGWMRTNUSA-N	297.439	2.903	0	50	CFAA	
CCn1nc(C)c([C@@H](C)Nc2ncc(F)c(OC)n2)c1C	952868446	OUFUOYGJKVEXBE-MRVPVSSYSA-N	293.346	2.631	0	50	CFAA	
Cc1cc(Cl)cc(I)c1O	71789857	XLGCDJBIFRLTJZ-UHFFFAOYSA-N	268.481	2.959	0	50	CFAA	in-vitro
CNC[C@@H](C)C(=O)N(C1CC1)[C@@H](C)c1ccccc1F	170048783	AHKBMTMDMPLUFR-NEPJUHHUSA-N	278.371	2.733	0	50	CFAA	
CC(C)n1cc(CNc2ccc3oc(=O)[nH]c3c2)cn1	191950369	VJPUUYKWFGVGJC-UHFFFAOYSA-N	272.308	2.511	0	50	CFAA	
CC(C)(N)c1nocc1C(=O)N1CCC2(CCCCC2)C1	563417287	MXSIUCVWKVIBIX-UHFFFAOYSA-N	291.395	2.665	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2ccco2)cc1OC	1053825	OYJKNVVFRYKUPR-JTQLQIEISA-N	275.304	2.788	0	50	CFAA	
CCn1nc(-c2cnc3cccc(F)c3c2)nc1C	1875248681	GFGWOIRQPNCGGR-UHFFFAOYSA-N	256.284	2.961	0	50	CFAA	
CCOC(=O)c1c(N)sc2c1C[C@](C)(CC)OC2	267462	STNPANUVQKBFNL-ZDUSSCGKSA-N	269.366	2.748	0	50	CFAA	
COc1ccc(-n2nc(C)c(Br)c2N)cc1	8535973	GAVHWSKSXJVVCR-UHFFFAOYSA-N	282.141	2.534	0	50	CFAA	in-vitro
CCc1nc(C)cc(Sc2nnc(C)s2)n1	239352087	ABATUAWZMMLPQL-UHFFFAOYSA-N	252.368	2.659	0	50	CFAA	
CCCN1CCC[C@@H](Nc2ncc(C(=O)O)cc2Cl)C1	1704277908	NTXTYDMUMRBAEI-LLVKDONJSA-N	297.786	2.720	0	50	CFAA	
Cc1nc(CCc2c[nH]c3ccccc23)n([C@H]2CCOC2)n1	1772707204	WVJPAKCBDXKJMX-AWEZNQCLSA-N	296.374	2.814	0	50	CFAA	
CN1CCC(C)(c2nccn2-c2ccc3c(c2)COC3)CC1	1772808698	YQFTUGAXPYHGNV-UHFFFAOYSA-N	297.402	2.886	0	50	CFAA	
Cc1cc2oc3c(c2cc1NS(C)(=O)=O)CCCC3	5516207	NEFBUPXDEKPTES-UHFFFAOYSA-N	279.361	2.992	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C	5008000	OJKAGDZAGJYYFR-UHFFFAOYSA-N	296.783	2.508	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1	13630557	BABICGIZIXJFRE-UHFFFAOYSA-N	269.304	2.690	0	50	CFAA	
COC(=O)c1ccc(Nc2nccc(Cl)n2)cc1	200991779	UAIPEYKQYLQIIQ-UHFFFAOYSA-N	263.684	2.660	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)CCC=Cc2ccccc2)C1	1857529656	JCBNJVBQVSAVKN-OAHLLOKOSA-N	287.359	2.803	0	50	CFAA	
COc1ccc(CCNC(=O)C2CCCCC2)cc1OC	87359	YCDJCJXWDGCBPX-UHFFFAOYSA-N	291.391	2.943	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)NC1CCCC1	11636440	DKHDOIWOQKNSDD-NSHDSACASA-N	263.337	2.521	0	50	CFAA	
CC(C)Oc1ccccc1NC(=O)[C@H]1OCC[C@H]1C	152921980	QOAQMRBFPSOELI-RISCZKNCSA-N	263.337	2.837	0	50	CFAA	
O=C(CCC1CCC1)N1c2ccccc2C[C@@H]1CO	912321073	IEDFDGKZIDYZMZ-CQSZACIVSA-N	259.349	2.517	0	50	CFAA	
Cc1csc([C@@H](C)NC(=O)c2cccc(O)c2C)n1	125849706	MYSBMPOQEQCKKQ-SNVBAGLBSA-N	276.361	2.957	0	50	CFAA	
CCC[C@](C)(O)C(=O)N1C[C@@H]2CC[C@H]1c1ccccc12	922542375	VOAUETOSQDLBNH-NUTKFTJISA-N	273.376	2.998	0	50	CFAA	
O=C(N[C@@H]1CCCc2c1cnn2C1CCCC1)c1cn[nH]c1	1875300876	UOQNGURUEAVBQS-CQSZACIVSA-N	299.378	2.529	0	50	CFAA	
C=CC(=O)N1CCN(c2cccc3sccc23)CC1	1776005335	HRHDVWNKQBLZDU-UHFFFAOYSA-N	272.373	2.736	0	50	CFAA	
Cc1ccccc1CCNc1nc[nH]c2nccc1-2	339231663	NSWRTBUOOKPQAB-UHFFFAOYSA-N	252.321	2.873	0	50	CFAA	
O=C(CC[C@H]1COc2ccccc2O1)Nc1ccncc1	4865821	YPQBAJCJWSTGEH-ZDUSSCGKSA-N	284.315	2.640	0	50	CFAA	
C[C@H]1CCN[C@@H]1CNC(=O)c1cc2ccc(Cl)cc2[nH]1	2325769033	BHRTWJCXAHKDKZ-LKFCYVNXSA-N	291.782	2.549	0	50	CFAA	
CCOC1CC(C(=O)N2C[C@H](C)Nc3ccccc32)C1	2325812343	PDMTXWVGJOQVSM-HIFPTAJRSA-N	274.364	2.649	0	50	CFAA	
C[C@@H](NCCCn1ccnc1)c1occc1Br	151130586	DDLBEHCKANUBGK-SNVBAGLBSA-N	298.184	2.980	0	50	CFAA	
CC(=O)C[C@](O)(c1ccccc1)C(F)(F)C(F)F	185314	NHHQXMVRHDMJRI-NSHDSACASA-N	264.218	2.754	0	50	CFAA	
COc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1	289636	FDOYIRUEUVPJSW-UHFFFAOYSA-N	281.315	2.904	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2ccccc2)cc1OC	318902	AWMVSQUGEOFWMH-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
Cc1ccc(C)c([C@H](C)NC(=O)c2cnccn2)c1	372231	NFJLOWMEKGZDAI-LBPRGKRZSA-N	255.321	2.584	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCC(C)CC2)c(C)c1	445009	UHLOOYJPBJVGSN-UHFFFAOYSA-N	261.365	2.941	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1	450408	LOEBRHLSJDYEAC-UHFFFAOYSA-N	283.393	2.696	0	50	CFAA	
O=C(Nc1ccc(Br)cc1F)C1CC1	473566	INICEGIRYUXIQC-UHFFFAOYSA-N	258.090	2.937	0	50	CFAA	
COc1ccc(OCC(=O)Nc2cccc(C(C)=O)c2)cc1	2551223	AXUBAMCTZXHOEA-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
CN(C)c1ccc(-c2ccnc(-c3ccnn3C)n2)cc1	2356166088	NZODGJHURDSWAP-UHFFFAOYSA-N	279.347	2.610	0	50	CFAA	
COc1ccc(CN[C@@H]2C[C@@H](C)N(C)C[C@H]2C)cc1OC	4019250	DAGGEUHIWOTDNG-UMVBOHGHSA-N	292.423	2.522	0	50	CFAA	
O=C(c1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O	4262295	RCCIJJKDNJBQIL-NWDGAFQWSA-N	250.269	2.899	0	50	CFAA	
Cc1cc(Nc2cccc(C)c2C)n2ncnc2n1	4450442	CMMKDKDKSJJJSN-UHFFFAOYSA-N	253.309	2.793	0	50	CFAA	
C[C@@H](CN1CCCCC1)OC(=O)/C=C/c1ccco1	4723170	GVNDKMWDRWOECD-GWJCSSMESA-N	263.337	2.710	0	50	CFAA	
Cc1ccc(Cl)c(OCc2nnc(S)n2C)c1	6233640	VHJNWDUKNFYIFD-UHFFFAOYSA-N	269.757	2.645	0	50	CFAA	
S=c1[nH]nc2c3c4c(sc3ncn12)CCCC4	8579910	LFPWPIGOSDJCPJ-UHFFFAOYSA-N	262.363	2.880	0	50	CFAA	
CCCN(C(=O)c1ccoc1C1CC1)[C@H](C)C(=O)OCC	341403448	VTKRHWSXTKEXPR-LLVKDONJSA-N	293.363	2.961	0	50	CFAA	
CCC(=O)Nc1ccc(NC(=S)NC(=O)C(C)C)cc1	9064091	ADDIYLJXOMRPLO-UHFFFAOYSA-N	293.392	2.504	0	50	CFAA	
Cc1ccccc1SCC(=O)N[C@H](C)c1ccncn1	20779843	AIWCHRDCFISKLK-GFCCVEGCSA-N	287.388	2.755	0	50	CFAA	
CSC[C@@H](C)C(=O)N1CCSC[C@@H]1C1CCC1	416109071	JNEBWKBHPCMLFS-ZYHUDNBSSA-N	273.467	2.730	0	50	CFAA	
Oc1cc(CC[C@@H]2CCCCN2)cc(-c2cnccn2)c1	67920391	SOGQJRZZXFXLHJ-HNNXBMFYSA-N	283.375	2.924	0	50	CFAA	
Cc1c(NC(=O)c2ccc(-c3ccccc3)n2C)cnn1C	176323495	YTHQNFPWYYDYRU-UHFFFAOYSA-N	294.358	2.986	0	50	CFAA	
O=C(O)c1cccnc1CN1CCCC[C@@H]1c1cccnc1	65526238	ITLNKHSQDDPVRA-MRXNPFEDSA-N	297.358	2.902	0	50	CFAA	
CC1(C)CC(N2C(=O)c3ccccc3C2=O)CC(C)(C)N1	227052	NQORDDHOLOZOHD-UHFFFAOYSA-N	286.375	2.592	0	50	CFAA	
CC(C)(C)C(=O)CC(=O)Nc1ccc(F)cc1F	384216	LMJIDHIDRAZOME-UHFFFAOYSA-N	255.264	2.909	0	50	CFAA	
CCOCCCN1CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)C1	229694943	KHKHBMOJXSMUPN-GJZGRUSLSA-N	298.471	2.676	0	50	CFAA	
C[C@@H](CC(=O)N1CCC[C@H]1c1nncn1C)c1ccccc1	120769587	KQFDBNUCDJTXGG-ZFWWWQNUSA-N	298.390	2.672	0	50	CFAA	
C[C@@H](OC(=O)C1(C)CC1)c1nc2ccccc2n1C	120974272	ZSSDYDOARULHOV-SNVBAGLBSA-N	258.321	2.978	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)NCC[C@H]1CCOC1	219460634	FYSJVIDWTZJUEG-JTQLQIEISA-N	283.755	2.505	0	50	CFAA	
CC(C)OCC(=O)N1CCC[C@H](CN2CCCCCC2)C1	328586876	WLYQOWUQGSSTSY-MRXNPFEDSA-N	296.455	2.526	0	50	CFAA	
c1cncc(-c2nccn2Cc2ccc3nsnc3c2)c1	71749661	CXJXZKQDGDUJRC-UHFFFAOYSA-N	293.355	2.998	0	50	CFAA	
O=C1NC[C@]2(CCCN(C/C=C/c3ccccc3)CC2)O1	72156696	QKSISHXWYAVMTL-IOMDMTNGSA-N	286.375	2.664	0	50	CFAA	
CC(C)(C)c1cc2ncn(Cc3ncc[nH]3)c(=O)c2s1	32580834	FTMPLMUPOOLYQL-UHFFFAOYSA-N	288.376	2.527	0	50	CFAA	
CCc1cc(NC[C@@H](C)Oc2cccnc2)n2nccc2n1	72438624	SRMMIJUFYOISMB-GFCCVEGCSA-N	297.362	2.566	0	50	CFAA	
Cc1[nH]ccc1C(=O)NCc1ccn(C2CCCC2)n1	126172202	NBXZLQOKYYZNAP-UHFFFAOYSA-N	272.352	2.565	0	50	CFAA	
NC1(CNC(=O)c2cccc3cccnc23)CCCCC1	261653502	JXYCPKFQTFIOFD-UHFFFAOYSA-N	283.375	2.626	0	50	CFAA	
COc1cc(Cl)cc(CN2CC[C@H](N)C2)c1OC(C)C	215084749	HKARRSQXTUBCKN-ZDUSSCGKSA-N	298.814	2.669	0	50	CFAA	
CCN1CCC[C@H](NC(=O)c2coc3ccccc23)C1	172019960	QYIWTFFMECCFCF-LBPRGKRZSA-N	272.348	2.647	0	50	CFAA	
O=C(c1ccc2nc(O)[nH]c2c1)N1C[C@@H](C2CC2)[C@@H]1C1CC1	333971881	WNAVVZOKRRFEDB-WFASDCNBSA-N	297.358	2.529	0	50	CFAA	
NC[C@H]1CCCCN1C(=O)/C=C/c1ccc2ccccc2n1	130973762	OTPZNUKWLABINL-SIFUEBAJSA-N	295.386	2.588	0	50	CFAA	
C[C@H]1CC[S@@](=O)CCN1C(=O)CC1CCCCCC1	336541656	GSSABUMJUXZVEN-ORAYPTAESA-N	285.453	2.716	0	50	CFAA	
NC[C@H]1CCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1	238045677	OYSZIHGONFMREL-KTRBRXNASA-N	298.308	2.668	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccnc3[nH]ccc23)c1	72172506	ZSXFCIXYVCMWPZ-UHFFFAOYSA-N	265.316	2.980	0	50	CFAA	
Cc1ccc2c(c1)CCN(C(=O)NCc1ccccn1)C2	241719955	QRAVBJRTLPATDI-UHFFFAOYSA-N	281.359	2.658	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NC(=O)NCCC[C@H]1CCCCO1	242242344	XUATXNYYGRIOEN-RBSFLKMASA-N	298.427	2.593	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N[C@@]1(C)CC=CCC1	496138499	FCZOKSDSKIBVPL-WBMJQRKESA-N	294.395	2.611	0	50	CFAA	
CN1CCC[C@H]1CNC(=O)N1CCC=C(c2ccccc2)C1	285579979	WQDFMUJFYYQDOW-KRWDZBQOSA-N	299.418	2.580	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)CC[C@@H](C)N1CCCC1	426641622	XYKNKEBKRUIBNO-OAHLLOKOSA-N	289.423	2.613	0	50	CFAA	
C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCOCC1	40946584	FUFNPEDUCSQITF-ZDUSSCGKSA-N	291.391	2.610	0	50	CFAA	
COc1cccc(CC(=O)N(C)[C@@H]2CCOC(C)(C)C2)c1	223778134	KMDPRSOZYZZVGY-CQSZACIVSA-N	291.391	2.654	0	50	CFAA	
CCc1ccc(CC(=O)N2CC3(CCC3)[C@H]2C2CC2)nc1	615038485	UAUFXBVSDBBIEO-QGZVFWFLSA-N	284.403	2.978	0	50	CFAA	
O=C(c1ccc([C@H]2CCCO2)s1)N1CCSCC1	97772774	QTSJSOFFAKFTHR-SNVBAGLBSA-N	283.418	2.789	0	50	CFAA	
O=C(NC1CCOCC1)c1ccc([C@@H]2CCCO2)s1	92027996	HCSJPIMMNCJMCR-NSHDSACASA-N	281.377	2.508	0	50	CFAA	
CCSc1ncc(CN(C)C2CCSCC2)cn1	97475617	SWXDHLDGSGYMKX-UHFFFAOYSA-N	283.466	2.916	0	50	CFAA	
Nc1[nH]nc(-c2ccc(F)cc2)c1Br	95100047	UGONBRFCNIALTM-UHFFFAOYSA-N	256.078	2.561	0	50	CFAA	
Cn1ccc(NC(=O)c2cccn2C2CCCC2)n1	180039053	BHNYBTUOTJMQOO-UHFFFAOYSA-N	258.325	2.589	0	50	CFAA	
CO[C@H](C)c1cccc(-c2cnc3cc(C(=O)O)nn3c2)c1	534581706	LRORGBXGSYFFNK-SNVBAGLBSA-N	297.314	2.802	0	50	CFAA	
Cc1cc(-c2cc(C(F)(F)F)nc(N3CCCC3)n2)n[nH]1	534638524	WVOXQFRCAFIPCT-UHFFFAOYSA-N	297.284	2.794	0	50	CFAA	
CCOCC1(CNC(=O)c2ccc(F)c(OC)c2)CCC1	534655144	QROQKWNQJRAYDD-UHFFFAOYSA-N	295.354	2.771	0	50	CFAA	
CCCc1nnc(-c2ccc(C(=O)O)s2)s1	534674560	GPMYEXWKBMKWQT-UHFFFAOYSA-N	254.336	2.917	0	50	CFAA	
CCn1ncc(CNC(=O)N2C[C@H]3CCC[C@@H](C3)C2)c1C	584895818	SPNXNNOVTCICEB-KBPBESRZSA-N	290.411	2.543	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)CCCc2cn[nH]c2)c(C)s1	584892917	HOLXSFOJQYADSF-VIFPVBQESA-N	292.408	2.683	0	50	CFAA	
Cc1nc(C[C@H]2CCCCN2C)n(Cc2ccccc2)n1	670472811	GYCQQKBYCCOLPP-MRXNPFEDSA-N	284.407	2.662	0	50	CFAA	
O[C@H]1C[C@@H](C2CCCCC2)N(Cc2ccncc2)C1	685939493	XJAYRKLRCBTBSG-HOTGVXAUSA-N	260.381	2.597	0	50	CFAA	
CC(C)c1oncc1NC(=O)Cc1c[nH]c2ncccc12	1337407960	AKCPRJAZXNAWIX-UHFFFAOYSA-N	284.319	2.856	0	50	CFAA	
C=CC(=O)N(C)[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1	1353216711	VFPKJCQOVAURKW-ZIAGYGMSSA-N	263.312	2.690	0	50	CFAA	
Cc1ccc2nc(O)c(CN[C@@H](C)c3n[nH]c(C)n3)cc2c1	952992235	YWTHEXVDNMRJFW-JTQLQIEISA-N	297.362	2.526	0	50	CFAA	
CCCS(=O)(=O)c1cccc(Br)c1	71494874	JSWLMTKGJQIASC-UHFFFAOYSA-N	263.156	2.633	0	50	CFAA	in-vitro
CCc1nc(-c2n[nH]c(CC)c2C)n(C(C)(C)C)n1	952872327	OXDCFDHLWTUCAA-UHFFFAOYSA-N	261.373	2.856	0	50	CFAA	
O=C(NCC1CCOCC1)[C@H](c1ccccc1)n1cccc1	888104949	RXLWKJBOCROFOK-KRWDZBQOSA-N	298.386	2.620	0	50	CFAA	
CCC[C@H]1C[C@@H]1NC(=O)NC[C@H]1CCO[C@@H]1C(C)C	408474188	JCFQPGDXEQTWFV-RFQIPJPRSA-N	268.401	2.535	0	50	CFAA	
C/C(=C\C(=O)N1CCC(N)CC1)c1ccccc1Cl	269113146	LIHOLVQWBMGEAU-ZHACJKMWSA-N	278.783	2.693	0	50	CFAA	
C[C@H]1CCNC[C@H]1NC(=O)c1cc2cc(F)ccc2s1	186690964	VUFOGACDOZQUEG-JOYOIKCWSA-N	292.379	2.768	0	50	CFAA	
CO[C@H](C)CS(=O)(=O)N(C)[C@@H](c1ccccc1)C(C)C	170620335	LEUCQSFXCFFORY-UKRRQHHQSA-N	299.436	2.680	0	50	CFAA	
CN(C)Cc1cccc(-c2ccc3c(c2)C(=O)NCC3)c1	649436755	RNGVXIITHWNDHB-UHFFFAOYSA-N	280.371	2.701	0	50	CFAA	
O=C(O)CN(CCc1ccc(Cl)cc1)CC1CC1	225450363	VZOPJFXYGJYHHJ-UHFFFAOYSA-N	267.756	2.679	0	50	CFAA	
CCc1cc(N[C@H](C)c2ccc(C)nc2)nc(N(C)C)n1	1704332573	SYLIEMRKWVOBRM-GFCCVEGCSA-N	285.395	2.982	0	50	CFAA	
Cc1ccc(CN2CCN(c3ccccn3)CC2)cc1	4977778	GSBFBOGYLMYEFN-UHFFFAOYSA-N	267.376	2.712	0	50	CFAA	
Cc1ncc(-c2nccn2-c2ccc3ncn(C)c3c2)cn1	1775981001	NEOMRVUGFLSYQP-UHFFFAOYSA-N	290.330	2.524	0	50	CFAA	
O=C([C@@H]1CC(c2ccc(F)cc2)=NO1)N1CCCCCC1	5029875	JWNIOYYAIQWUNF-HNNXBMFYSA-N	290.338	2.721	0	50	CFAA	
O=C(Cc1ccon1)N[C@@H]1C[C@H]1c1c(F)cccc1Cl	346401201	YLQKHRFCYXASJR-BXKDBHETSA-N	294.713	2.682	0	50	CFAA	
Cc1ccccc1NCN1C(=O)[C@H]2CCCC[C@H]2C1=O	18117647	QTOWAVOYSZOUFM-BETUJISGSA-N	272.348	2.540	0	50	CFAA	
Cn1ccc(NC(=O)N2CC[C@@H](C(F)(F)F)C2(C)C)n1	252502160	UNACBYOPCBIJFW-MRVPVSSYSA-N	290.289	2.615	0	50	CFAA	
CSCc1cccnc1C(=O)Nc1ccc2nccn2c1	589413680	OZNKPOXBDNKXOE-UHFFFAOYSA-N	298.371	2.845	0	50	CFAA	
CC(C)Cc1ccc(C(=O)Nc2c[nH]c(C(N)=O)c2)s1	934509069	WNSQOZMKBBXOCX-UHFFFAOYSA-N	291.376	2.626	0	50	CFAA	
Cc1cccc(Oc2ccccc2C(=O)Nn2cncn2)c1	1875259762	VJZAKAKKPIEQNA-UHFFFAOYSA-N	294.314	2.763	0	50	CFAA	
O=C(Nc1nnc(CC2CCCC2)o1)C1CCCC1	1875350006	WTLJSEOQBLRXSN-UHFFFAOYSA-N	263.341	2.931	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2CC[C@H]21)c1cc(O)nc(-c2ccccc2)c1	1875355841	BWDSZBJELYTLNV-XNRPHZJLSA-N	294.354	2.983	0	50	CFAA	
CC(C)N1CC[C@H](N[C@H]2CCC[C@H](C(F)(F)F)C2)C1=O	127932647	BXCBFHSMDCOBIK-SRVKXCTJSA-N	292.345	2.706	0	50	CFAA	
Cc1cc(Cl)ccc1CNCc1nnc2ccccn12	128735755	LDYJIOLQILWGOF-UHFFFAOYSA-N	286.766	2.981	0	50	CFAA	
CCc1ccc(CCN2C[C@H](OC)C[C@@H]2c2ncc[nH]2)cc1	888079214	LOQIXTSTRKKTAZ-IAGOWNOFSA-N	299.418	2.977	0	50	CFAA	
Cc1cnnc(NCc2cc(C)nc(N3CCCC3)c2)c1	893910711	IDWAQCXQXXRDQF-UHFFFAOYSA-N	283.379	2.701	0	50	CFAA	
N=C(N)c1cccc([C@H](N)c2cccc(Cl)c2)c1	1775996703	FFBSJJDRPCQZFB-ZDUSSCGKSA-N	259.740	2.672	0	50	CFAA	
CC(C)c1nccc(N2CCC(Cc3cnc[nH]3)CC2)n1	1775985418	TZZRRAXPNGGTGT-UHFFFAOYSA-N	285.395	2.782	0	50	CFAA	
CCOC(=O)N1CCN(Cc2ccc(SC)cc2)CC1	19633061	YPMFOQSTDVRFKK-UHFFFAOYSA-N	294.420	2.683	0	50	CFAA	
Cc1cc(C)nc(NC[C@]2(O)CCCC(C)(C)C2)n1	302510907	SLPFZFOOIKSBIU-HNNXBMFYSA-N	263.385	2.837	0	50	CFAA	
CSc1cccc(CNC(=O)NC2CCC2)c1	426544773	MKUCSRYYKUVBMS-UHFFFAOYSA-N	250.367	2.760	0	50	CFAA	
C[C@H](N)c1nc(-c2cn(-c3ccc(F)cc3)nn2)cs1	2325747553	JVEKUFAJCZHJJE-QMMMGPOBSA-N	289.339	2.550	0	50	CFAA	
CCCNC(=O)N[C@@H](C)Cc1c[nH]c2ccc(F)cc12	2325768423	UZKSJMRVVXQKGV-JTQLQIEISA-N	277.343	2.947	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Cl)c1	126758	WMXIEEMJSQRUEK-GFCCVEGCSA-N	294.738	2.531	0	50	CFAA	
Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1	151363	YIUOCQNDNUKQFN-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	
CC[C@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	192647	KUILOHHBEIBAET-HOTGVXAUSA-N	273.376	2.818	0	50	CFAA	
O=C(NCc1cccnc1)c1ccc(Br)cc1	225420	ZEXBIGWHCDSVPI-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)Cc1ccc(Cl)cc1	580889	KWLVRAWFRVQFAD-UHFFFAOYSA-N	288.734	2.620	0	50	CFAA	
O=C(NCc1cccnc1)c1cc(-c2ccccc2)on1	614614	ROFSVDRDYZAHNK-UHFFFAOYSA-N	279.299	2.667	0	50	CFAA	
COc1cc(OC)cc(C(=O)NCc2ccccc2C)c1	617769	YQILGUWKOAKTPG-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
COC(=O)c1sc(NC(=O)c2csc(C)c2)nc1C	1056266	UIISQIKGNQVWHL-UHFFFAOYSA-N	296.373	2.860	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@H]1CCCC[C@H]1C(=O)O	2729462	HFIGTVJVIXQVDY-NWDGAFQWSA-N	265.284	2.655	0	50	CFAA	
O=S(=O)(NCc1ccccc1)c1cccc2cccnc12	2779748	WJYUJJGHVTWDCK-UHFFFAOYSA-N	298.367	2.713	0	50	CFAA	
O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F	2832549	NQJJWXXEVSSCRP-UHFFFAOYSA-N	279.283	2.580	0	50	CFAA	
CN(C)c1cc(N)c2cc(Br)ccc2n1	3162401	UGWNGUGOWOWFGT-UHFFFAOYSA-N	266.142	2.646	0	50	CFAA	
O=C(Cc1ccccc1Cl)Nc1nccs1	3323259	FLITWEQVHZUSRH-UHFFFAOYSA-N	252.726	2.978	0	50	CFAA	
CCOC(=O)[C@@H](Cc1ccc(Cl)cc1)C(C)=O	4242335	HQZNZKQSSZWNEB-LBPRGKRZSA-N	254.713	2.651	0	50	CFAA	
COc1ccccc1OCC(=O)NCc1ccc(C)cc1	4702104	DYEAZBAIUXFSOW-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
C[C@@H](NC(=O)c1c(F)cccc1Cl)[C@H]1CCCO1	6698455	NVNBLISXGKCBGS-LDYMZIIASA-N	271.719	2.776	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(CCOc2ccccc2C=O)C1	6701093	ZTEAACLPCHETDX-ZIAGYGMSSA-N	261.365	2.856	0	50	CFAA	
CC(C)NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)no1	6747564	TYMBWHIXSJXKLW-UHFFFAOYSA-N	299.252	2.894	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)NC[C@@H]1C[C@]12CCc1ccccc12	225304595	PKAMKNPZFOMAHI-LRCAOYNASA-N	255.361	2.663	0	50	CFAA	
COc1cccc(C[C@H]2CN(Cc3cccnc3)CCO2)c1	20601692	HJUDCLCDTRNQMF-SFHVURJKSA-N	298.386	2.534	0	50	CFAA	
Cc1nnc(C(=O)N(C)C[C@]2(c3ccccc3)CC2(C)C)o1	67818656	KSAIMENDBZNMHF-KRWDZBQOSA-N	299.374	2.818	0	50	CFAA	
O=C1CN[C@H](c2ccccc2)[C@@H](c2ccccc2)O1	67176148	LTPOSIZJPSDSIL-HZPDHXFCSA-N	253.301	2.615	0	50	CFAA	
CC(C)N(Cc1cnn(C)c1)Cc1ccccc1C(=O)O	67981726	GJHFGOQPEBCFTA-UHFFFAOYSA-N	287.363	2.529	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccco1)N1CCCC[C@H]1Cn1cccn1	247961036	XNLYMSYJOFIQBK-RRFJBIMHSA-N	299.374	2.661	0	50	CFAA	
CC(C)c1ccc(OC/C=C/CN2CCNCC2)cc1	22916936	AZSOMNSKVSGRKD-ONEGZZNKSA-N	274.408	2.650	0	50	CFAA	
CCc1nc(C)ccc1OCc1n[nH]c(-c2cccnc2)n1	65374100	LSAKYLWSHWHXEW-UHFFFAOYSA-N	295.346	2.712	0	50	CFAA	
CN(C)CCN1C[C@H]2CCc3[nH]c4ccccc4c3[C@@H]2C1	22023369	XRNHNPCQILWJPN-UKRRQHHQSA-N	283.419	2.691	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H](C)NC(=O)c2cccs2)c1	20400099	CDLDTORABUIBLK-LLVKDONJSA-N	288.372	2.814	0	50	CFAA	
COc1ccccc1-c1ccnc(N2CCCC2)n1	67320837	PYLQFAMKUMXUIG-UHFFFAOYSA-N	255.321	2.752	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCC[C@H](C)C2)ccc1F	32497876	MVRPVFVEQPHGRU-JTQLQIEISA-N	271.357	2.555	0	50	CFAA	
Nc1nccc(-c2cnc(-c3ccccc3)s2)n1	2571521	QWYGDXUGSJBKHR-UHFFFAOYSA-N	254.318	2.849	0	50	CFAA	
Cc1noc([C@H]2CCN(c3nc4cc(F)ccc4o3)C2)n1	328961315	QPRACKMZTNLMDU-VIFPVBQESA-N	288.282	2.652	0	50	CFAA	
COCC[C@H]1CN(C(=O)c2ccc(Cl)c(C)c2)CCO1	219428175	SRIYFLJLTMBLAP-ZDUSSCGKSA-N	297.782	2.526	0	50	CFAA	
COC(=O)CCN1CC[C@@H]1c1ccc(Cl)cc1	253417251	TUEZNEYDQQSEPK-GFCCVEGCSA-N	253.729	2.650	0	50	CFAA	
C[C@@H]1[C@H](C(=O)Nc2cccc(C(N)=O)c2)[C@@H]1c1ccccc1	430091931	VKDDUMAWIPVONE-UVBJJODRSA-N	294.354	2.774	0	50	CFAA	
Nc1nc(Cl)c2ccc(Br)cc2n1	217984413	HGJMVMIBZJHTQF-UHFFFAOYSA-N	258.506	2.628	0	50	CFAA	
CC(C)Cn1cc(NC(=O)N[C@@H]2CCOC(C)(C)C2)cn1	151133542	LNHQFASRMQVSEV-GFCCVEGCSA-N	294.399	2.618	0	50	CFAA	
CC(C)c1ncc(NC(=O)c2ccn(C(C)C)n2)cn1	331088714	UDMYJUHFELMNQD-UHFFFAOYSA-N	273.340	2.630	0	50	CFAA	
COC(=O)c1cc(OC)c(C)cc1Br	71788987	PVSLEQAPQWFIEI-UHFFFAOYSA-N	259.099	2.553	0	50	CFAA	
c1cc(N2CCC[C@H](CN3CCCCC3)C2)ccn1	77425510	ICQMZYLDDFMTKJ-OAHLLOKOSA-N	259.397	2.784	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CCC[C@@H]([C@@H](C)N)C1	156433112	PUGJRUAHKRQRAK-IUODEOHRSA-N	297.402	2.743	0	50	CFAA	
O=C(O)CN1CCC[C@H]1Cc1ccc2ccccc2c1	370902197	BBGAEWUGEYBBIH-INIZCTEOSA-N	269.344	2.931	0	50	CFAA	
CCCOCC(=O)N1C[C@@H](c2cccs2)C[C@@H]1C	371012426	WTZUGVRPKFBZQY-RYUDHWBXSA-N	267.394	2.879	0	50	CFAA	
Cc1cccc(N[C@@H](C)C(=O)N2CCCC[C@H]2C)n1	157361908	QZOCZWUHMPESQS-OLZOCXBDSA-N	261.369	2.591	0	50	CFAA	
CCc1nc(C)cc(N[C@@H](C)Cc2c(C)nn(C)c2C)n1	225821218	CPUTZIBFIYWTPE-JTQLQIEISA-N	287.411	2.741	0	50	CFAA	
COCCN(CC1CC1)C(=O)N[C@@H](C)c1cccs1	426505596	BFPWPUUIWYHFTI-NSHDSACASA-N	282.409	2.877	0	50	CFAA	
O=C(Nc1cccnc1)N1Cc2ccccc2CO1	334394447	AYWACCCBKYIDRX-UHFFFAOYSA-N	255.277	2.561	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N[C@H](C)[C@H]2CCCO2)c1C	239305873	GDAOUVTUPDVXKY-IIAWOOMASA-N	291.391	2.754	0	50	CFAA	
Cc1cc(N)ncc1C[C@@H]1CC(=O)N(c2ccccc2)C1	244873550	WRYXXVASJKCZTJ-CYBMUJFWSA-N	281.359	2.568	0	50	CFAA	
CC1CCN(C[C@H]2CCCN(CCCCC(=O)O)C2)CC1	181584105	XEULSJPQYSNPKO-INIZCTEOSA-N	296.455	2.685	0	50	CFAA	
C1CCN(C2(CN[C@H]3CCCOC3)CCCC2)CC1	820408721	JMQQDOXEYUBWBX-HNNXBMFYSA-N	266.429	2.554	0	50	CFAA	
CC(C)(O)Cc1ccc(N)cc1-c1cccc2nonc12	585133969	NCPRKBGVGDYTJE-UHFFFAOYSA-N	283.331	2.785	0	50	CFAA	
Oc1ccc(CCN[C@H]2CCN(c3ccccc3)C2)cc1	674879185	BAPNUQRLPCBGAO-INIZCTEOSA-N	282.387	2.803	0	50	CFAA	
CCc1nccn1C[C@H](C)N1CC(Oc2ccc(C)cc2)C1	670438597	ZZJGSWQSCNUFIQ-HNNXBMFYSA-N	299.418	2.906	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccccc2C(=O)O)c1	65339818	JECHUEVGKNJDBE-UHFFFAOYSA-N	269.300	2.802	0	50	CFAA	in-vitro
COc1cccc(OCCN(C)C(=O)[C@@H]2CC2(C)C)c1	952986872	LJABIFKPJHCBQX-AWEZNQCLSA-N	277.364	2.579	0	50	CFAA	
COc1ccc([C@@H](NCC[C@@H]2CCNC2=O)C(C)C)cc1	408523305	IPCMJJSFLQBONE-ZBFHGGJFSA-N	290.407	2.508	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nc2c(cc1Cl)OCCO2	77011169	SYDXKMMBOQVVSA-UHFFFAOYSA-N	286.715	2.853	0	50	CFAA	in-vitro
Cc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C	408519344	DATYXQYROMSFEN-CYBMUJFWSA-N	292.379	2.649	0	50	CFAA	
O=C(Cc1cccc2ccccc12)NC[C@@H]1CC[C@H](O)C1	170089980	QYHDDILYZNSORN-CJNGLKHVSA-N	283.371	2.660	0	50	CFAA	
CCN1CC(=O)N([C@H]2c3cccc(F)c3CC[C@@H]2C)C1=O	170592611	UWZONVUGPWFMOY-ZUZCIYMTSA-N	290.338	2.733	0	50	CFAA	
Cc1c[nH]cc1C(=O)N[C@H]1CCOc2ccccc21	170629620	LXDIJSMYLMCMLH-ZDUSSCGKSA-N	256.305	2.577	0	50	CFAA	
Cc1cccc(NC(=O)N(CCN(C)C)C2CC2)c1	170600345	MVSKGNFKHOOOLL-UHFFFAOYSA-N	261.369	2.553	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@H]1CCCO[C@H]1C	668283765	XFRGFIVAZSMQIU-RYUDHWBXSA-N	291.347	2.755	0	50	CFAA	
Cc1ccc2c(c1)C1=NC(=O)N(C)[C@@]3(CCC[C@@H]13)O2	1615610921	RDYCPSFJENEVAZ-NHYWBVRUSA-N	256.305	2.738	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2ccsn2)cc1C	1616040843	YTLXRIRDXDRTOP-UHFFFAOYSA-N	298.389	2.651	0	50	CFAA	
Fc1ccc(CNC(=S)NC2CCCC2)cc1	8684259	DVEKGFXPMYGORX-UHFFFAOYSA-N	252.358	2.732	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2ccncc2Cl)c1CC	1506405359	ZRKMULKRBLLOQP-UHFFFAOYSA-N	292.770	2.846	0	50	CFAA	
O=C(N[C@H]1COC2(CCCC2)C1)c1ccc(Cl)cc1O	221325522	HUJNXJTUGALPPG-LLVKDONJSA-N	295.766	2.877	0	50	CFAA	
O=C(O)CCCN1CCO[C@@H](c2ccccc2Cl)C1	116392830	FKGKURIWKBDKQF-CYBMUJFWSA-N	283.755	2.578	0	50	CFAA	
c1ccc(Cc2cnc(NC[C@@H]3CCCO3)nc2)cc1	1772809301	RVCHLPNFUUIJMU-HNNXBMFYSA-N	269.348	2.658	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)c1ccc(-c3cnco3)cc1)C2	1772807694	RXECPCZUUWOZMC-CJNGLKHVSA-N	268.316	2.824	0	50	CFAA	
COc1ccc(CN[C@H](C)c2nc3ccccc3n2C)cn1	120642057	HVHWQGMSNABTOR-GFCCVEGCSA-N	296.374	2.828	0	50	CFAA	
CC(C)(C)n1ncnc1CNc1cc(CO)ccc1Cl	252483618	FGAXZVIUZSQTBS-UHFFFAOYSA-N	294.786	2.791	0	50	CFAA	
COc1nc(CNCC2(C)CCN(C)CC2)c(C)cc1C	585140746	JFFFSKXOSCIOLQ-UHFFFAOYSA-N	291.439	2.529	0	50	CFAA	
C[C@H](CN1CCCC[C@H]1C(=O)O)c1ccc(F)cc1	263444293	XKHGOZZRQPXEPN-RISCZKNCSA-N	265.328	2.868	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1	34354540	MSIWYWFJAALCQM-GJZGRUSLSA-N	288.391	2.880	0	50	CFAA	in-vitro
CN(c1ccccc1)C1CCN(C[C@@H]2CCCO2)CC1	126217992	DDJIPBTYSQOPHA-KRWDZBQOSA-N	274.408	2.766	0	50	CFAA	
Cc1cc(N2CCO[C@H](CCF)C2)nc(C2CCC2)n1	928995626	DRODYACLPOTBOW-CYBMUJFWSA-N	279.359	2.617	0	50	CFAA	
Cn1nc(C(=O)NCCC2CC=CC2)c2cc(F)ccc21	1875285995	JPVXDJAXGUIZFF-UHFFFAOYSA-N	287.338	2.799	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@H]3C[N@@]3CC3CC3)c2)no1	1875380928	FIDDHACMDQGPIF-AUUYWEPGSA-N	285.347	2.518	0	50	CFAA	
Cc1nnc(COc2cccc3c2CCCC3=O)s1	271515668	NQHAKSZLYGUIKG-UHFFFAOYSA-N	274.345	2.945	0	50	CFAA	
CCOc1ccc(Cc2nnc(N)s2)cc1OCC	140516	DPKZVYMRKJKRPM-UHFFFAOYSA-N	279.365	2.509	0	50	CFAA	
O=C(c1ccc2c(=O)ccoc2c1)N1[C@H]2C=CC[C@H]1CC2	2325699535	DDLMUBMGTMJVQW-STQMWFEESA-N	281.311	2.726	0	50	CFAA	
Cc1nc2ccccn2c1C(=O)NC1CCCCC1	47301	NRVFVAJZWDWQBR-UHFFFAOYSA-N	257.337	2.705	0	50	CFAA	
Cc1cc(Br)cc(C)c1OCC(=O)O	131510	ADOYAWLBKFVKKZ-UHFFFAOYSA-N	259.099	2.529	0	50	CFAA	
CC(=O)Nc1c(O)[nH]c2ccc(Br)cc12	189162	BPWLDFHFJINHFD-UHFFFAOYSA-N	269.098	2.594	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1O)c1ccccc1F	456102	LNULASZGIFYDHH-UHFFFAOYSA-N	290.319	2.658	0	50	CFAA	
Cc1ccc(CN2CCC[C@@]23CCCN(C2CC2)C3=O)nc1	2356152423	IMLFFVAMLCPUHY-SFHVURJKSA-N	299.418	2.509	0	50	CFAA	
O=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1	2478420	SNQYQRBZLIAPFA-UHFFFAOYSA-N	278.743	2.748	0	50	CFAA	
CC(=O)c1ccc(NC(=O)OCCN2CCCCC2)cc1	3130425	DLNYDQNLXLKZPQ-UHFFFAOYSA-N	290.363	2.924	0	50	CFAA	
CC(=O)N1CCC(NC23CC4CC(CC(C4)C2)C3)CC1	4021140	BOBPXEGRCWIYSM-UHFFFAOYSA-N	276.424	2.556	0	50	CFAA	
O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1	6116679	HUQKUJNSVHEHIH-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic
CCCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21	8046651	JWKFJBXRZNXJGW-UHFFFAOYSA-N	281.739	2.686	0	50	CFAA	
CCN(Cc1ccc(CO)o1)Cc1c(C)nn(CC)c1C	55227572	JRPKPJQWLRNKAJ-UHFFFAOYSA-N	291.395	2.627	0	50	CFAA	
Nc1nc(C(=O)O)c(-c2ccc(Cl)cc2)s1	8763350	WSUPUSJWNYAWCU-UHFFFAOYSA-N	254.698	2.744	0	50	CFAA	
CC(=O)OC[C@@H]1CCC(=O)N(C)[C@@H]1c1cccc(Cl)c1	225407788	VHBWHOSFACVPIV-SWLSCSKDSA-N	295.766	2.813	0	50	CFAA	
c1ccc([C@@H]2C[C@H]2CNc2ncnc3oncc23)cc1	225504112	BQBXZGIDBDSQBR-RYUDHWBXSA-N	266.304	2.833	0	50	CFAA	
COc1cc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3OC)cc(OC)c1	102833562	OCCXWEDXHRJJLC-HALDLXJZSA-N	291.391	2.561	0	50	CFAA	
O=C(CN[C@@H]1CCC[C@H]1c1ccccc1)Nc1ccncc1	133673822	XOTJZZMDEOELST-DLBZAZTESA-N	295.386	2.946	0	50	CFAA	
COc1cccc(CNC2Cc3ccccc3C2)c1OC	23282539	FUNMXNJNPFSWKJ-UHFFFAOYSA-N	283.371	2.961	0	50	CFAA	
CN(C)Cc1ccccc1CN(C)C(=O)c1ccoc1	20599947	PGEKKIIVXBZCGO-UHFFFAOYSA-N	272.348	2.613	0	50	CFAA	
COCCc1noc(CCCc2c[nH]c3ccccc23)n1	20363775	AZTMLVZNCMHTOM-UHFFFAOYSA-N	285.347	2.915	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)Nc2ccc(O)cc2)c1	20724154	XAVJTWXOAGYKAN-UHFFFAOYSA-N	296.326	2.994	0	50	CFAA	
Cc1ccc(C(C)(C)NC(=O)c2ccc3nccn3c2)cn1	352760431	PQQYKVIQCYQZNT-UHFFFAOYSA-N	294.358	2.703	0	50	CFAA	
CC(C)n1nccc1NC(=O)[C@H](C)Sc1ccncc1	119261693	ROJSHDCVCSXGDS-NSHDSACASA-N	290.392	2.978	0	50	CFAA	
CC(C)COc1ccccc1CN(C)C(=O)[C@@H]1CCOC1	215931923	YWUBQOAWPFQMSR-OAHLLOKOSA-N	291.391	2.716	0	50	CFAA	
CN(c1cccnn1)C1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1	120338238	IWROZQXQULSDJO-HRCADAONSA-N	298.434	2.589	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)N1CCC[C@H](C)C1	72433281	SLFWQFAHTOLBHI-STQMWFEESA-N	277.364	2.721	0	50	CFAA	
Fc1cccc2[nH]c(CN[C@H]3CCc4n[nH]cc4C3)cc12	436243457	IFGFXFKXDOEUFK-NSHDSACASA-N	284.338	2.677	0	50	CFAA	
CS[C@@H](C)CCN(C)Cc1cnc2ccccn12	215470572	MSMPOMMPPZSEGH-LBPRGKRZSA-N	263.410	2.908	0	50	CFAA	
CC(C)c1csc(CNC(=O)C2(N(C)C)CCCC2)n1	1362439015	BQKOVIFGCVBYOQ-UHFFFAOYSA-N	295.452	2.757	0	50	CFAA	
Cn1c(SCC(F)(F)F)nnc1-c1ccncc1	126929676	WVEDWVOSVXEHDY-UHFFFAOYSA-N	274.271	2.532	0	50	CFAA	
O=C(CCOc1ccccc1)N[C@H]1COC2(CCCC2)C1	219841975	KFIPYZQJEAGEQJ-CQSZACIVSA-N	289.375	2.673	0	50	CFAA	
Cc1ccc([C@@H]2CC(=O)Nc3c2c(O)nn3C(C)C)cc1	72115426	KHTGMPYITMZDHG-LBPRGKRZSA-N	285.347	2.952	0	50	CFAA	
O=C(c1scc2c1OCCO2)N1C[C@H]2CC=CC[C@H]2C1	71551767	UHCHYBJFWQAJAR-PHIMTYICSA-N	291.372	2.558	0	50	CFAA	
Cc1ccccc1CNC(C)(C)c1nnc2n1CCCC2	449455507	AMGSEHRGFLEGHX-UHFFFAOYSA-N	284.407	2.948	0	50	CFAA	
O=C(Nc1nccs1)[C@H]1C[C@]12CCc1ccccc12	174949669	FHODQIQXODAUHH-DOMZBBRYSA-N	270.357	2.986	0	50	CFAA	
CC[C@H](O)CN1CC[C@@H](Oc2cccc(Cl)c2)C1	339059317	RVHHZVYFDKGACJ-GXTWGEPZSA-N	269.772	2.564	0	50	CFAA	
Cc1noc(-c2ccc(NC(=O)c3ccco3)cc2)n1	46018781	WJOGZFMKDNWAFF-UHFFFAOYSA-N	269.260	2.890	0	50	CFAA	
O=C1CCC[C@@H](Cc2nc(-c3cccc(Cl)c3)no2)N1	289845578	URHOARWDZWXQPU-NSHDSACASA-N	291.738	2.601	0	50	CFAA	
Cc1ccccc1-c1nc2c([nH]1)CC(C)(C)CNC2=O	95364071	KTLVNLCJBGOTQH-UHFFFAOYSA-N	269.348	2.697	0	50	CFAA	
O=c1cc(CN[C@@H]2CCSC2)[nH]c2c(Cl)cccc12	91444556	YWWCGTCQJWVSGO-SECBINFHSA-N	294.807	2.777	0	50	CFAA	
CC(C)n1ccnc1CN1C(=O)CCc2ccccc21	95524994	XQMDPIKLGCRINH-UHFFFAOYSA-N	269.348	2.943	0	50	CFAA	
Cc1ccnc(N2CCC[C@](CO)(CC3CC3)C2)c1	92077932	WVJFAQKAPKAWSN-INIZCTEOSA-N	260.381	2.769	0	50	CFAA	
CNC(=O)c1cccc(C[C@H]2COc3ccccc3C2)c1	91829816	MYFDKXHKHBQRPN-CQSZACIVSA-N	281.355	2.840	0	50	CFAA	
Cc1ccc([C@@H](C(=O)N2CCC(F)(F)CC2)N(C)C)cc1	91818764	YNCIZLVTXZERMQ-AWEZNQCLSA-N	296.361	2.855	0	50	CFAA	
O=C(O)C1CCN(C(=O)CCc2cccc(Cl)c2)CC1	238102404	KTJXSXONWPWMHA-UHFFFAOYSA-N	295.766	2.596	0	50	CFAA	
O[C@@]1(c2ccccc2)CCCN[C@H]1Cc1ccccc1	96027077	DTHAJUWHWQFHKJ-ZWKOTPCHSA-N	267.372	2.869	0	50	CFAA	
COC(=O)[C@@H](OC(=O)/C=C(\C)c1ccc(F)cc1)C1CC1	180762939	CNBBXVLTDAHWDU-FEAKQIBJSA-N	292.306	2.724	0	50	CFAA	
CNC(=O)Cc1ccc(C[C@@H]2COc3ccccc3C2)cc1	91460288	MMIIZOXNNYKEDY-INIZCTEOSA-N	295.382	2.769	0	50	CFAA	
Cc1cc(Br)cc([C@@H]2C[C@H]2C(=O)O)c1	1536046447	AHFCQMWHWIMAFS-VHSXEESVSA-N	255.111	2.946	0	50	CFAA	
O=Cc1c(Cl)cncc1-c1ccc(C(=O)O)o1	725261001	DVJFHUHEDVMLSY-UHFFFAOYSA-N	251.625	2.506	0	50	CFAA	
CC[C@@H](O)Cn1ncnc1CCCc1c[nH]c2ccccc12	822619957	SUHNTVFFYBIXKQ-CQSZACIVSA-N	298.390	2.706	0	50	CFAA	
COc1ccnc(C(=O)N[C@@H](C)C2=CCCCC2)c1	670465865	KTDDTGXDMPWAEI-NSHDSACASA-N	260.337	2.709	0	50	CFAA	
CN(Cc1ccc2cc[nH]c2n1)CC1(CO)CCCC1	670453394	IITSUJNPHVQRFU-UHFFFAOYSA-N	273.380	2.547	0	50	CFAA	
Cc1c[nH]ccc1=NCCNCc1nc(C(C)C)cs1	952978440	LKJNHTLUFVMCKL-UHFFFAOYSA-N	290.436	2.594	0	50	CFAA	
Cc1cccc(CN(Cc2cncnc2)C[C@H]2CCCO2)c1	952967986	JDIUJZLUOYMANG-GOSISDBHSA-N	297.402	2.966	0	50	CFAA	
FC1(F)Oc2cccc(I)c2O1	95707679	JICIGSFWYAPNSD-UHFFFAOYSA-N	283.999	2.613	0	50	CFAA	in-vitro
O=C(O)CC[C@H]1CCCCN1C(=O)CCC(F)(F)F	88832664	HSKQOEQYZBIDEF-SECBINFHSA-N	281.274	2.575	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CNCc1nc(C2CCOCC2)n[nH]1	631213099	ISRFGKWRLACSGK-OCCSQVGLSA-N	292.427	2.615	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)N(C)Cc1ccoc1C	277185307	HIDHSHPBPDWKNH-ZIAGYGMSSA-N	265.353	2.752	0	50	CFAA	
CCS[C@@H]1CC[C@@]1(O)CNc1cc(C)nc(C2CC2)n1	170017366	AUWZFUCRPMGAJX-IUODEOHRSA-N	293.436	2.721	0	50	CFAA	
C[S@@](=O)c1ccc(NC(=O)Nc2ccc(O)cc2)cc1	170600066	AEOOTBSLINFHDM-HXUWFJFHSA-N	290.344	2.774	0	50	CFAA	
CCCN(C)Cc1nnn(-c2ccccc2)c1C1CC1	637891348	HRNQVRJWRVHEAY-UHFFFAOYSA-N	270.380	2.987	0	50	CFAA	
CC[C@@]1(C)CN(c2ncnc3ccc(F)cc23)CCO1	189826313	XLCJXSYKXQREDN-HNNXBMFYSA-N	275.327	2.774	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NCc1ccoc1	190094766	RBEYLNVZECTHRT-OLZOCXBDSA-N	280.368	2.530	0	50	CFAA	
Cc1ccc([C@@H](NC[C@]2(O)CCOC2)C2CCCC2)o1	578348329	FSIBUBUPVZLLMP-JKSUJKDBSA-N	279.380	2.560	0	50	CFAA	
CCc1cccc2c1N(C(=O)CC(C)(C)C(=O)O)CC2	581570599	CZJVPKJANYNUGK-UHFFFAOYSA-N	275.348	2.639	0	50	CFAA	
Cc1noc2ncnc(N(C)[C@@H]3CCc4ccccc4C3)c12	192455536	LWZAVKOYVMUMMD-CQSZACIVSA-N	294.358	2.920	0	50	CFAA	
CCCn1c(C)nnc1C[S@](=O)c1cc(C)ccc1C	194493305	ZGMWTNOIRWXQCM-FQEVSTJZSA-N	291.420	2.921	0	50	CFAA	
CCc1cccc(CNc2ncnc3c2ncn3C)c1	651463178	MOUQKDJUPQZLMJ-UHFFFAOYSA-N	267.336	2.538	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)c2ccccc2N1C(=O)OCCCF	1616039886	XTCQKBWCYXZOEG-PWSUYJOCSA-N	295.310	2.950	0	50	CFAA	
Cn1c(C[C@@H](O)c2ccccc2)nc2ccccc21	305385	VYCNWFCONPRFTQ-OAHLLOKOSA-N	252.317	2.849	0	50	CFAA	
CC(C)[C@@H]1CCCN(C(=O)CCn2cccn2)CC1	225389678	JXSFTTDIUNIEFH-CQSZACIVSA-N	263.385	2.558	0	50	CFAA	
CC(=O)c1cccc(I)c1C	238146721	JCHNXZZHLXLCGI-UHFFFAOYSA-N	260.074	2.802	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccoc1)C2	1704300729	VQHVTCNIONPOQH-HIFRSBDPSA-N	263.337	2.701	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)C1CCOCC1)C[C@@H](C)O2	12325599	KKZJIYIOJPNCSH-CYBMUJFWSA-N	289.375	2.531	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2cccs2)c1	13624074	RARKHNFDYSIULA-UHFFFAOYSA-N	274.345	2.750	0	50	CFAA	
CC(C)COc1ccc(C(N)=O)cc1Br	14654347	CIZFMQPYAABBOE-UHFFFAOYSA-N	272.142	2.583	0	50	CFAA	
CCCOc1ccccc1OCCN1C[C@H](C)O[C@H](C)C1	16488543	GKUVMAVOETWVAD-GASCZTMLSA-N	293.407	2.963	0	50	CFAA	
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccco1	87347	TZTMHVURFIFRJS-UHFFFAOYSA-N	284.359	2.674	0	50	CFAA	in-vitro
COc1ccc(CNC(=O)c2cccs2)cc1OC	6947373	DYSKHJNXZQJTGH-UHFFFAOYSA-N	277.345	2.695	0	50	CFAA	
CCc1oncc1C(=O)NCC1CCC(C)CC1	253405170	HTOMZUYWRNQTLK-UHFFFAOYSA-N	250.342	2.793	0	50	CFAA	
C[C@H](NCc1ccc(O)nc1)[C@H](c1ccccc1)N(C)C	585140472	FQNNRIRYQWMOHE-SUMWQHHRSA-N	285.391	2.568	0	50	CFAA	
Cc1ccccc1[C@@H]1CCN(C(=O)Cc2c(C)n[nH]c2C)C1	264011381	JEZIRRNMCPYMEK-OAHLLOKOSA-N	297.402	2.894	0	50	CFAA	
Cc1cccc2oc(C(=O)NC(C)(C)c3cn(C)nn3)cc12	823658956	IDZIECSHFMJFAG-UHFFFAOYSA-N	298.346	2.535	0	50	CFAA	
CC(C)c1n[nH]cc1C(=O)N[C@@H]1CCC[C@H]2[C@H]1C2(F)F	1875299801	WNYSXLJNOKIESZ-HBNTYKKESA-N	283.322	2.697	0	50	CFAA	
O[C@H]1c2ccccc2C[C@@H]1NCc1cnc(C2CC2)s1	898392496	INIJIFBTMUXMJB-GJZGRUSLSA-N	286.400	2.768	0	50	CFAA	
CSCC1CCN(CCCn2ccnc2C)CC1	252502171	UNCOHYDPOGTJOP-UHFFFAOYSA-N	267.442	2.657	0	50	CFAA	
CSC[C@@H]1CCCN(Cc2ccc(C(=O)O)cc2)C1	261579828	FBOYMELTEBGLBO-CYBMUJFWSA-N	279.405	2.960	0	50	CFAA	
CCc1cnc(N[C@@H]2COC3(CCCCC3)C2)nc1	95365929	VQEOCWHWWKRHHC-ZDUSSCGKSA-N	261.369	2.943	0	50	CFAA	
CC(=O)c1cnc(Nc2nc(C)c3ccccc3n2)nc1C	9109241	ZKYKOGWLAJGVCQ-UHFFFAOYSA-N	293.330	2.983	0	50	CFAA	
C(=C/c1ccccc1)\CN1CC[C@H]2NCCC[C@@H]2C1	299787032	YSVQYLYWFRDMAQ-QQQVMXRDSA-N	256.393	2.774	0	50	CFAA	
c1cc2c(nc1-c1n[nH]c([C@H]3CCCO3)n1)CCCC2	2325770737	FKORZYVBBWTUAV-CYBMUJFWSA-N	270.336	2.597	0	50	CFAA	
N=[S@]1(=O)CCN(C[C@H]2CC23CC3)c2ccccc21	2325771792	QGCJMCBORHTXGT-ZMZPIMSZSA-N	262.378	2.712	0	50	CFAA	
Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1F	49340	WTSLOUCNAJODMM-UHFFFAOYSA-N	255.248	2.935	0	50	CFAA	
CC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)O	123454	JLAQFPUXVWQINN-SUMWQHHRSA-N	289.375	2.830	0	50	CFAA	
Cc1nnc2c(N3CCC(C)CC3)nc3ccccc3n12	308402	RLZBSALOPVNAGT-UHFFFAOYSA-N	281.363	2.822	0	50	CFAA	
O=C(Cc1ccccc1)n1c(=O)sc2ccccc21	389904	PZZVRZMSWBFASW-UHFFFAOYSA-N	269.325	2.946	0	50	CFAA	
CC(C)C(=O)Nc1cccc(I)c1	458488	PRIINUZVNPTKMT-UHFFFAOYSA-N	289.116	2.886	0	50	CFAA	
COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCC1	802677	FYHQUUAOAMFUJH-UHFFFAOYSA-N	297.420	2.912	0	50	CFAA	
CC1(C)C[C@](C)(O)N(CCc2ccccc2)C(S)=N1	1252115	GNHDMONNCSTARX-HNNXBMFYSA-N	278.421	2.708	0	50	CFAA	
CCCOC(=O)N(c1ccc(Cl)cc1)S(C)(=O)=O	2141230	GKGPIPQDKKRIJN-UHFFFAOYSA-N	291.756	2.653	0	50	CFAA	
O=C(O)CCCCCNC(=O)c1ccccc1Cl	2323121	QHWGGDIMBONNGY-UHFFFAOYSA-N	269.728	2.715	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccccc1	2879101	HEPXSVCNIDJMEF-UHFFFAOYSA-N	292.338	2.975	0	50	CFAA	
Brc1ccc(CNC[C@@H]2CCCO2)cc1	4657503	DFGSZHMWOVDCSH-LBPRGKRZSA-N	270.170	2.718	0	50	CFAA	
CC(=O)c1ccccc1OCCN1CCC[C@@H](C)C1	4841060	TZVJNJMOBARIOQ-CYBMUJFWSA-N	261.365	3.000	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2ccnn2C)c(C)c1	6729223	KWBTZSOKTHKOKX-LBPRGKRZSA-N	257.337	2.528	0	50	CFAA	
Cc1csc(NC(=O)c2c(F)cccc2F)n1	6888530	OIWPZMFLPLAJGE-UHFFFAOYSA-N	254.261	2.982	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)no1	9386778	BAMZIALSIHEYLU-UHFFFAOYSA-N	288.303	2.801	0	50	CFAA	
S=C(NCCC1=CCCCC1)NC[C@@H]1CCCO1	2767003	VUVJBNFMZLQTBE-ZDUSSCGKSA-N	268.426	2.520	0	50	CFAA	
Cc1cccc(-c2c[nH]nc2C2CCN(CC(=O)O)CC2)c1	67588700	CKIRRZCYMXJJRJ-UHFFFAOYSA-N	299.374	2.649	0	50	CFAA	
Cc1cc(N[C@H]2CCCCNC2=O)nc2ccccc12	5092697	OXCVOSXAQUUJFW-AWEZNQCLSA-N	269.348	2.624	0	50	CFAA	
Cc1ncc2c(c1-c1noc([C@H]3CC=CCC3)n1)CCNC2	20820554	SPGZNTQLNMQCSB-LBPRGKRZSA-N	296.374	2.909	0	50	CFAA	
Cn1c(CCCC(=O)O)nc2cccc(Cl)c21	22688842	KRNOTXBTUQDLMA-UHFFFAOYSA-N	252.701	2.634	0	50	CFAA	
CO[C@@H](C)c1nncn1-c1cccc(C(F)(F)F)c1	67894585	CGSIOQLERNTLMO-QMMMGPOBSA-N	271.242	2.994	0	50	CFAA	
CC(C)(C)c1ncc2c(n1)CCN(Cc1ccco1)C2	139413953	JIQPEUYXNKIDGL-UHFFFAOYSA-N	271.364	2.925	0	50	CFAA	
Cc1cc(=O)c(C(=O)N2CCC[C@@H]2c2ccccc2)c[nH]1	174495022	VGRINKNDUZSMRR-OAHLLOKOSA-N	282.343	2.661	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nc(Cl)ccc1C=O	65731511	BBWRRFRNWSKWFU-UHFFFAOYSA-N	256.689	2.895	0	50	CFAA	
O=C(O)c1cc(Cl)c(=O)n(Cc2cccc(Cl)c2)c1	170177	RZLVKMJJANTOPJ-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
CCCc1cc(CN(C)C(=O)c2cccc(F)c2F)[nH]n1	215288221	MOVUMQDBYHCPOU-UHFFFAOYSA-N	293.317	2.913	0	50	CFAA	
c1c[nH]c(-c2nn3c(C4CCCC4)nnc3s2)c1	71439585	OXIOVVBVPHBECX-UHFFFAOYSA-N	259.338	2.839	0	50	CFAA	
C[C@@H](O)c1ccc(CNC(=O)N2CCC[C@@H]2C2CC2)cc1	363476755	MMUYKIKMRGKQLR-MLGOLLRUSA-N	288.391	2.824	0	50	CFAA	
CC(C)(C)Cc1csc(NC(=O)c2ccon2)n1	330684474	QEGPULGCYAAXNE-UHFFFAOYSA-N	265.338	2.972	0	50	CFAA	
O=C(c1ccoc1)N1CCCC[C@@H]1CCn1cccn1	77408190	BFZZJLGVGZNIBD-CQSZACIVSA-N	273.336	2.561	0	50	CFAA	
COc1ccc(-c2nc(C)c(C)cc2C(N)=O)cc1F	216134745	VTALYYFOZLUYRU-UHFFFAOYSA-N	274.295	2.612	0	50	CFAA	
C[C@@H](c1ccc(-c2cccc(N)n2)cc1)N1CCOCC1	32587180	VWUFGBNEAFAAHF-ZDUSSCGKSA-N	283.375	2.724	0	50	CFAA	
O=Cc1cccc(OC(=O)Cc2ccc(F)cc2)c1	31975856	JJWQDPSLDVWKNE-UHFFFAOYSA-N	258.248	2.786	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1	237315654	GLECQIGASQUIRW-LLVKDONJSA-N	295.452	2.512	0	50	CFAA	
CCc1ncnc(N2CCS[C@H](C)[C@H]2C)c1F	240934395	JBURTTSCGUJSJM-RKDXNWHRSA-N	255.362	2.508	0	50	CFAA	
CC(C)CCO[C@H](C)C(=O)N[C@@H]1[C@H]2CCCO[C@@H]2C1(C)C	242389416	ZXBOGXGPUGDBLN-TUVASFSCSA-N	297.439	2.757	0	50	CFAA	
Cc1ccc(-c2noc([C@H](C)Oc3ccccc3)n2)nn1	82096818	WWZVYCJMQAPVDW-NSHDSACASA-N	282.303	2.975	0	50	CFAA	
CC(=O)CNc1nc2cc(Cl)ccc2nc1Cl	45028112	AQTMQJOCGYRFES-UHFFFAOYSA-N	270.119	2.938	0	50	CFAA	
Cc1ccc2c(c1)CN(Cc1cccn1C)CCO2	289258367	FOEZNPBRMDHIGV-UHFFFAOYSA-N	256.349	2.728	0	50	CFAA	
Cc1ncsc1CCCNC(=O)c1ccn(C(C)C)n1	426372040	LPKFLOVMTFMVRW-UHFFFAOYSA-N	292.408	2.592	0	50	CFAA	
Fc1ccc(OCCN2CCC[C@H](c3ccn[nH]3)C2)cc1	193997155	ZDCLKVAMYGYFAS-ZDUSSCGKSA-N	289.354	2.807	0	50	CFAA	
CCCOc1cc(NC)c(N)cc1Br	95217899	LUTLLSYJFWHVPX-UHFFFAOYSA-N	259.147	2.862	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H](c2cc(C)ccn2)C2CC2)[nH]n1	91593875	ZVXMCRRSCYXPHL-MRXNPFEDSA-N	298.390	2.947	0	50	CFAA	
CC(C)c1nnc(CN2CCC[C@H](c3ccncc3)C2)o1	295689741	DGLOBJIFFXIALA-AWEZNQCLSA-N	286.379	2.968	0	50	CFAA	
Oc1nc(C2CC2)nc2cc(Br)ccc12	236586308	BANKARPPDCYWLI-UHFFFAOYSA-N	265.110	2.975	0	50	CFAA	
O=C(NCC1(Cn2cccn2)CC1)c1cccc2cc[nH]c12	534590963	OTJKMGONNSQMMF-UHFFFAOYSA-N	294.358	2.575	0	50	CFAA	
N[C@H](CC1CCCCC1)C(=O)Nc1ccc2c(c1)OCO2	261603068	CFZTYPSIRCTDBD-CYBMUJFWSA-N	290.363	2.652	0	50	CFAA	
COCCN1C[C@H](Cc2cccc(OC(C)C)c2)CC1=O	299770014	KUOSPMWCZQRCDZ-OAHLLOKOSA-N	291.391	2.511	0	50	CFAA	
Cc1ccc([C@@]2(C(=O)NC(C)(C)C(=O)O)CC2(C)C)cc1	299793652	IBENOPXQIFADSO-QGZVFWFLSA-N	289.375	2.642	0	50	CFAA	
CNC(=O)c1cccc(N2CC[C@@H](c3ccc(F)cc3)C2)n1	823836541	AJUJVGPIPGYUSC-CYBMUJFWSA-N	299.349	2.574	0	50	CFAA	
Cc1csc([C@H](C)CNC(=O)c2n[nH]c(C)c2Cl)n1	584889096	NKOXKOFYMZCFER-ZCFIWIBFSA-N	298.799	2.670	0	50	CFAA	
Cc1ccc(N2CCCC2=O)cc1Br	41324113	MQPVFYMEWYHKHI-UHFFFAOYSA-N	254.127	2.884	0	50	CFAA	in-vitro
c1cc2c(c(-n3ncnc3C[C@H]3CCCOC3)c1)CCC2	670467796	GFJQQDDITZHHMO-CYBMUJFWSA-N	283.375	2.725	0	50	CFAA	
CC(C)CNc1ccccc1C(=O)N(C)CC1(C)COC1	670460439	IYCBWRQYBAEEFQ-UHFFFAOYSA-N	290.407	2.863	0	50	CFAA	
O=C(NCc1ccsc1Br)NCC1CC1	240668109	HMJNRLCPWWJWAZ-UHFFFAOYSA-N	289.198	2.720	0	50	CFAA	
Cc1cscc1NC(=O)NC[C@H]1CCc2nccn2C1	276044274	SBTPKUMJFJGUSQ-LLVKDONJSA-N	290.392	2.637	0	50	CFAA	
O=C1C[C@H](c2ccccc2)C(=O)N1CCc1ccccc1	169332910	DERDYZYKDHWAET-MRXNPFEDSA-N	279.339	2.772	0	50	CFAA	
COc1cc(-n2cccc2)c(Cl)cc1C(=O)N(C)OC	170614103	WYXDBAHKZDRDCG-UHFFFAOYSA-N	294.738	2.773	0	50	CFAA	
COC(=O)CCCCC(=O)N1CCC(C(F)(F)F)CC1	170602048	KHHHBPWNXSQDIK-UHFFFAOYSA-N	295.301	2.521	0	50	CFAA	
CN(C)CCNC(=O)Nc1ccc(Cl)c(Cl)c1	149980	HPLPDUFOCNPVOQ-UHFFFAOYSA-N	276.167	2.677	0	50	CFAA	
Cc1nnc(N2[C@H]3CC[C@@H]2CCN(C)C3)c2ccccc12	1506420032	RFPRTHCBYCTUHM-KGLIPLIRSA-N	282.391	2.611	0	50	CFAA	
CCO[C@@H](c1noc(-c2nocc2C)n1)C(C)C	904128203	YETUTHGYJIDNGA-SNVBAGLBSA-N	251.286	2.767	0	50	CFAA	
Cc1csc(CCN[C@H](C)CN2CCCCCC2)n1	1506431627	SKUBELJCGYJDJI-CYBMUJFWSA-N	281.469	2.848	0	50	CFAA	
O=C1/C(=C/c2ccc(F)cc2)N=C2CCCCCN12	239758	CEEWVGWSXJELEC-RAXLEYEMSA-N	258.296	2.981	0	50	CFAA	
CN(C)C(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	212349465	CFCXAIJZPBQUHL-SJORKVTESA-N	298.386	2.672	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)Nc1cc(Cl)c(Cl)cn1	408258398	ZZSWHORIXKEXKQ-SVGQVSJJSA-N	260.124	2.918	0	50	CFAA	
CCCCC/C=C/C[C@@](O)(C(=O)O)C(F)(F)F	3121672	WPKZNXCFXCNOOD-VQCYPWCPSA-N	254.248	2.891	0	50	CFAA	
Cc1ccccc1CN1CCO[C@H](CO)[C@H]1c1ccccc1	1529162168	XYZAVBXEBVVLCF-RTBURBONSA-N	297.398	2.929	0	50	CFAA	
Cc1n[nH]cc1CN(C)c1cccc(C(F)(F)F)n1	1529167563	NNQSGJYSWMKHIR-UHFFFAOYSA-N	270.258	2.768	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1ccccc1F	2760608	ZCGAGODWJGQSCO-UHFFFAOYSA-N	252.333	2.886	0	50	CFAA	
CCOC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1	5424383	WOQXCSGTWFKUSU-UHFFFAOYSA-N	258.199	2.758	0	50	CFAA	
CCCC(=O)N(CC)Cc1cc2cccc(C)c2[nH]c1=O	5164060	ZANNQWIWDXGAJH-UHFFFAOYSA-N	286.375	2.985	0	50	CFAA	
C[C@H](Sc1ncn[nH]1)C(=O)Nc1ccc(Cl)cc1	5737108	AOQYSWWVRIGYJV-ZETCQYMHSA-N	282.756	2.577	0	50	CFAA	
Cc1nc(-n2cccc2)sc1C(=O)NCc1ccco1	11865870	WJHAPQLZAJTFHE-UHFFFAOYSA-N	287.344	2.765	0	50	CFAA	
Cc1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl	12771677	MQFHHOLPHDXPFY-UHFFFAOYSA-N	268.165	2.552	0	50	CFAA	
O=C(Nc1cccnc1)c1cnc2ccc(F)cc2c1O	13690604	WNLGPYQEOJKUHT-UHFFFAOYSA-N	283.262	2.727	0	50	CFAA	
CC(C)CNC(=O)[C@@H]1CCC(=O)N(C2CCCCCC2)C1	14977217	GRAOWPNAVQCGJJ-CQSZACIVSA-N	294.439	2.720	0	50	CFAA	
CCN1CCN(C(=O)c2cc3c(s2)CC[C@@H](C)C3)CC1	16604653	IUCMWGUSWZLJMI-GFCCVEGCSA-N	292.448	2.651	0	50	CFAA	
O=C1C[C@H](Cn2ccnc2C2CCCCC2)CN1C1CC1	1857666833	DPSRDXILLYJQGB-CYBMUJFWSA-N	287.407	2.942	0	50	CFAA	
CN(Cc1ccccc1F)[C@@H]1CCOC2(CCNCC2)C1	1857678717	LXJFLKQTBUZWPO-OAHLLOKOSA-N	292.398	2.559	0	50	CFAA	
O=C(Nc1ncc(-c2ccc(F)cc2)[nH]1)C1CCOCC1	1875249384	OUSOWJMJOVHHJL-UHFFFAOYSA-N	289.310	2.581	0	50	CFAA	
CNc1ccccc1C(=O)NCc1ccn(C2CCCC2)n1	412193560	FNFMAQUILMEXOR-UHFFFAOYSA-N	298.390	2.970	0	50	CFAA	
CCc1ccc([C@@H]2COCCN2CCc2ccncc2)o1	126197930	OYSDGQKAYIJMBF-INIZCTEOSA-N	286.375	2.853	0	50	CFAA	
O=C(c1c[nH]cc1-c1ccccc1)N1CC[C@@H](CCCO)C1	457127072	WKNYBVMBHNQEEQ-CQSZACIVSA-N	298.386	2.916	0	50	CFAA	
CCn1nncc1CN[C@@H](c1ccc(F)c(C)c1)C1CC1	459405053	SNOCBBLWVZMBCA-MRXNPFEDSA-N	288.370	2.986	0	50	CFAA	
Cc1cc(=NCc2cn(-c3ccccc3)nc2C)[nH]c(C)n1	358136241	ZKSRVDPIOFXPNV-UHFFFAOYSA-N	293.374	2.622	0	50	CFAA	
CC(=O)N1CCC[C@@H](c2nnc(NC3(C)CCC3)o2)[C@H]1C	901414502	IYPIZLGTGMPXHE-ZYHUDNBSSA-N	292.383	2.539	0	50	CFAA	
CC(C)c1cccc(C(=O)N[C@H](CO)Cc2ccoc2)c1	1875312222	IYAMKMIBIBWOSL-INIZCTEOSA-N	287.359	2.736	0	50	CFAA	
Cc1ccoc1C(=O)Nc1cc(C(F)(F)F)n(C)n1	1772467003	XBFVRXLUNDICSI-UHFFFAOYSA-N	273.214	2.593	0	50	CFAA	
O=C(CCNC(=O)c1cccs1)Nc1ccccc1	12973195	IJFGHKDFFYFLTN-UHFFFAOYSA-N	274.345	2.507	0	50	CFAA	
CC(C)(C)c1ccc(OCCN2CCOCC2)cc1	33313956	HSZHFQSJAXCZOM-UHFFFAOYSA-N	263.381	2.695	0	50	CFAA	
CS(=O)(=O)C1CCC(Nc2ncccc2Cl)CC1	176498161	XBCHGRZVOBGOBL-UHFFFAOYSA-N	288.800	2.503	0	50	CFAA	
O=C(O)c1cccc(-c2cccc3ncccc23)n1	534578168	RBTAPNKSUGVXTB-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	
COc1nscc1C(=O)Nc1ccc(C)c2cn[nH]c12	2325854992	CMRSBBLBGVPNAG-UHFFFAOYSA-N	288.332	2.589	0	50	CFAA	
CCn1c(CNC(=O)C(C)(C)C)nc2ccccc21	200645	ZPABYRMTWUZZHZ-UHFFFAOYSA-N	259.353	2.719	0	50	CFAA	
O=C(NCCc1ccccc1)c1c(F)cccc1F	255932	PORBEPWKQBWEGX-UHFFFAOYSA-N	261.271	2.937	0	50	CFAA	
O=C(Cc1cccs1)NCCc1ccc(F)cc1	319289	QOTWAKDDJCWOLN-UHFFFAOYSA-N	263.337	2.789	0	50	CFAA	
Nc1nc(SCC(=O)O)ncc1-c1ccc(Cl)cc1	392485	HPLBAQXQQPXXGH-UHFFFAOYSA-N	295.751	2.556	0	50	CFAA	
CCOC(=O)CC1(CC(=O)OCC)CCCCC1	398139	HVAOFHXFIXKNGF-UHFFFAOYSA-N	256.342	2.843	0	50	CFAA	
COc1cccc([C@@H]2NC(=O)c3ccccc3N2)c1	410298	MHEBJZDWSJAQGY-AWEZNQCLSA-N	254.289	2.549	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1CC(=O)O	2385834	ZQBQAMXKTHNSQM-ZDUSSCGKSA-N	291.347	2.823	0	50	CFAA	
COc1ccc(CCNC(=O)c2cccs2)cc1OC	2504464	GTGJRYCDRSYMBB-UHFFFAOYSA-N	291.372	2.738	0	50	CFAA	
C[C@H](NC(=O)C(=O)N[C@H]1CCCC[C@@H]1C)c1ccccc1	2852383	WPKHSWYHLNRDJJ-YDHLFZDLSA-N	288.391	2.559	0	50	CFAA	
Cc1n[nH]c(C)c1CCCNC(=O)c1ccc2ccccn12	2356165559	JDMNXFYODALSCF-UHFFFAOYSA-N	296.374	2.642	0	50	CFAA	
CC(C)OC(=O)CCC(=O)Nc1nc2ccccc2s1	2993183	VPYBSYRVWXNJFT-UHFFFAOYSA-N	292.360	2.967	0	50	CFAA	
O=C(N1CCc2ccccc2C1)C(Cl)(Cl)Cl	4323839	HWWXRGJWVHPOBW-UHFFFAOYSA-N	278.566	2.942	0	50	CFAA	
CCOc1cc(C)c(C)cc1S(=O)(=O)N1CCCCC1	8131872	AMTMDOJAGLKOBZ-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
C[C@@H]1CC[C@@]2(CCN(S(=O)(=O)CCC(F)(F)F)C2)C1	225449178	BDVCQTNMJOQCFG-GHMZBOCLSA-N	299.358	2.781	0	50	CFAA	
Cc1nn(-c2ccccc2)c(C)c1CCN1CCCOCC1	20855779	JMRXRPMZJNLALH-UHFFFAOYSA-N	299.418	2.754	0	50	CFAA	
CN(C)c1nc(-c2ccncc2)cc(C(F)(F)F)n1	65408146	DVXRAJDMYICRKQ-UHFFFAOYSA-N	268.242	2.623	0	50	CFAA	
Fc1cc(CNC2CCNCC2)ccc1C(F)(F)F	67802740	UVJRKXSHTJVRIB-UHFFFAOYSA-N	276.277	2.686	0	50	CFAA	
Nc1nc(Cl)cc(NCC2(c3ccccc3)CC2)n1	247692576	XBZGIYRUXNSCMZ-UHFFFAOYSA-N	274.755	2.856	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2ccc(-n3cccn3)cc2)cc1	67642967	MJKWCFKCTWRFBY-UHFFFAOYSA-N	298.367	2.943	0	50	CFAA	
COC(=O)c1c[nH]c2ccc(Br)cc12	1726418	MFOKOKHNSVUKON-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	biogenic,in-vitro
CCN[C@@](C)(CO)Cc1ccc(Cl)c(Cl)c1	34196734	ALFKVDDNYUNAFZ-GFCCVEGCSA-N	262.180	2.896	0	50	CFAA	
O=C(CC1(Cn2cccc2)CCCCC1)Nc1nc[nH]n1	409413318	HLWZAWFVEFEHAB-UHFFFAOYSA-N	287.367	2.586	0	50	CFAA	
C[C@H](c1ccncc1)N1CCC[C@@H](c2ccn[nH]2)C1	229647509	QHJVVSCIOFLWDT-TZMCWYRMSA-N	256.353	2.745	0	50	CFAA	
Cn1cc(-c2ccc(C(=O)N3C[C@H]4CCC[C@H]4C3)o2)cn1	334766236	XIABJKWHJYOZRK-TXEJJXNPSA-N	285.347	2.552	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NCCCn1ccnc1	233840854	ATQCPKJYYGGPLX-CHWSQXEVSA-N	253.415	2.537	0	50	CFAA	
C[C@@]1(C(=O)N2CCOc3cccc(F)c3C2)CC1(F)F	335024583	ZYRYQLFSJHOFNF-ZDUSSCGKSA-N	285.265	2.592	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2ccc3[nH]ccc3c2)n1	216183743	UADVVKYNFHVMGX-UHFFFAOYSA-N	265.316	2.932	0	50	CFAA	
CCOC(=O)N1[C@H]2CC[C@H]1CC(NCc1ccccc1)C2	215980049	OBEVUCFVGFDTEN-HOTGVXAUSA-N	288.391	2.928	0	50	CFAA	
Cc1noc([C@@H](NC(=O)c2ccccc2)c2ccccc2)n1	368928757	BENFFMMKKJKZQM-HNNXBMFYSA-N	293.326	2.897	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2ncccn2)C1	127729527	NAZNOOVVJYAOFG-NWDGAFQWSA-N	292.383	2.724	0	50	CFAA	
Cc1[nH]nc(CN2CCO[C@H](c3ccccc3)C2)c1Cl	216305219	AOCAFJDWZCJSCP-AWEZNQCLSA-N	291.782	2.945	0	50	CFAA	
Cc1cc2c(cc1CN(C)CCc1ccncc1)OCCO2	216072010	NLQPJJVSFJMIPH-UHFFFAOYSA-N	298.386	2.836	0	50	CFAA	
C[C@H]1C[C@@H]1C(=O)N(CCCC(=O)O)Cc1ccccc1	237540747	PDYMPTGVJSCTBN-JSGCOSHPSA-N	275.348	2.536	0	50	CFAA	
O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)CCC=C2	334306690	DKXCTBYONQDOHQ-WKILWMFISA-N	271.360	2.679	0	50	CFAA	
O=C(c1onc2c1CCCC2)N1CCC[C@H]1c1ccccn1	426575091	WUPADCSOAVPEHM-HNNXBMFYSA-N	297.358	2.926	0	50	CFAA	
CC(C)c1cc(C(=O)O)nc2cc(C(F)(F)F)nn12	223250796	ZBHHMNNWEKBXDB-UHFFFAOYSA-N	273.214	2.570	0	50	CFAA	
C[C@H]1CCN(C(=O)Nc2ccc(Cl)nc2)[C@H]1C	175414622	XQZJVQYSYRMLFE-IUCAKERBSA-N	253.733	2.997	0	50	CFAA	
CN(C)C(=O)Nc1cccc(C(=O)N[C@@H]2CCC2(C)C)c1	286770821	QCUUFQIXBMKZMB-CYBMUJFWSA-N	289.379	2.699	0	50	CFAA	
CCN(C(=O)c1ccnn1C)c1ccc(Cl)cc1F	225656964	UDCVMTPTHVBUPZ-UHFFFAOYSA-N	281.718	2.879	0	50	CFAA	
O=C(NCCc1nc2ccc(Cl)cc2[nH]1)N1CCCC1	426519291	REFYKEGTCOOENN-UHFFFAOYSA-N	292.770	2.564	0	50	CFAA	
CN(C[C@@H]1Cc2ccccc2O1)C(=O)CC1=CCCC1	426534061	NNJYPDZINBGWOG-HNNXBMFYSA-N	271.360	2.949	0	50	CFAA	
O=C(O)c1cnc2cccc(Br)c2c1	91692643	LYLFBEXBABQCAW-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CC(C)(C)c1n[nH]cc1-c1ccc(S(C)(=O)=O)cc1	426677847	VILGIOJZONDBNJ-UHFFFAOYSA-N	278.377	2.778	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccsc2)C[C@@]1(O)C1CCC1	91678238	XVUHKQZIARQOEW-WBMJQRKESA-N	293.432	2.690	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](C)CN2CCC(C)CC2)cs1	618984700	XQRSVYGBMWVXCQ-LBPRGKRZSA-N	280.437	2.907	0	50	CFAA	
O=C(O)[C@@H]1C[C@H](c2ccccc2)CN(C(=O)C2CCC2)C1	180312828	UMGMEDPCVUXLDW-LSDHHAIUSA-N	287.359	2.503	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)c2cc3cccc(Cl)c3o2)C1	299740305	YGCMQZYLYWLDJB-JTQLQIEISA-N	292.766	2.768	0	50	CFAA	
COCc1ccc2ccccc2c1[C@@H]1CCN[C@@H]1C(=O)O	261361173	XLTCQXGEQZHOOV-HOCLYGCPSA-N	285.343	2.516	0	50	CFAA	
OCc1ccc(Br)c(F)c1Br	263622905	BVZUFBSQOXVXBJ-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
Cc1nonc1CN1CCc2c(Cl)cccc2C1	265816922	QZMDGKCSERNYCO-UHFFFAOYSA-N	263.728	2.590	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2cnn(C)c2C(=O)O)cc1	534586770	UVGNMNBKMAFHQI-SNVBAGLBSA-N	274.320	2.883	0	50	CFAA	
Cc1ncc(Cc2ccccc2)c([C@@H]2CCCNC2)n1	299782903	XVKJXDOUEHYDCI-OAHLLOKOSA-N	267.376	2.843	0	50	CFAA	
CNC(=O)[C@H]1CC[C@H](CNc2ncc(C(C)C)cn2)CC1	823830662	DJOVGEKZEAVEQW-JOCQHMNTSA-N	290.411	2.564	0	50	CFAA	
CCCc1nnc(N2CCN(CC3CCCC3)CC2)s1	670447653	DMPJZNPUBTVMCH-UHFFFAOYSA-N	294.468	2.803	0	50	CFAA	
CC(C)[C@H](CNCc1cnccc1Cl)N1CCCC1	952869429	SRUGMYWAQHITTQ-HNNXBMFYSA-N	281.831	2.945	0	50	CFAA	
CC(C)=CCN1CCC[C@@H](CNC(=O)C2CCCC2)C1	952961871	FQFWSVJDFLCFMZ-HNNXBMFYSA-N	278.440	2.971	0	50	CFAA	
COCC1(CNCc2cc(C(C)(C)C)n[nH]2)CCC1	952962404	BJHYIYLHOZLXLO-UHFFFAOYSA-N	265.401	2.614	0	50	CFAA	
CC(C)(C)n1cc(-c2cccc(C(=O)O)c2)c(C(=O)O)n1	657200524	GGZCDVMKYUKWIF-UHFFFAOYSA-N	288.303	2.702	0	50	CFAA	
COc1cc(CNC2(c3ccccc3)CCC2)on1	660024918	NMAUGNQBXOXWDY-UHFFFAOYSA-N	258.321	2.852	0	50	CFAA	
C[C@H](O)CN[C@H](C)c1ncc(Br)cc1Cl	1616037320	ILDVTVYAQQYYPR-NKWVEPMBSA-N	293.592	2.529	0	50	CFAA	
CCc1ccc(CC(=O)Nc2cc(C(F)(F)F)[nH]n2)nc1	1650062352	JXAHDHATUCZTHV-UHFFFAOYSA-N	298.268	2.567	0	50	CFAA	
Cc1cccc(C2=N[C@H]3c4ccccc4C[C@H]3O2)n1	205945236	SGJXJZCXVZDEEU-CABCVRRESA-N	250.301	2.833	0	50	CFAA	
CCCc1cnc(C)nc1NCc1ccc(CO)cc1	1529099560	BTLWFSWXBKYHCR-UHFFFAOYSA-N	271.364	2.842	0	50	CFAA	
CN1CCN(Cc2cccc(N)c2)c2ccccc21	111616374	IKRFYGWJENSKAJ-UHFFFAOYSA-N	253.349	2.725	0	50	CFAA	
CC(C)c1csc([C@H]2CCCN(CC(=O)O)C2)n1	236812806	CFKWXRCIDZKQPX-JTQLQIEISA-N	268.382	2.531	0	50	CFAA	
CC(C)(C)OC(=O)c1nc(F)ccc1Br	144520849	XXVBLAQLDHKBSP-UHFFFAOYSA-N	276.105	2.939	0	50	CFAA	in-vitro
CC1(C)CC[C@H](N2CCCN(C(=O)C3CC3)CC2)C1	364847398	NENKUVHXQXIVJT-AWEZNQCLSA-N	264.413	2.509	0	50	CFAA	
CNCc1nnc(N[C@H](C)CC(C)(C)c2ccccc2)o1	1772708238	GVOXIXNCLUGAAX-GFCCVEGCSA-N	288.395	2.957	0	50	CFAA	
COc1ccc([C@H]2NC(=O)c3ccccc3N2)c(OC)c1	5853732	OBSMKDOUIQJCPE-OAHLLOKOSA-N	284.315	2.558	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1	13745016	ANQOBBWNAJLECS-HZSPNIEDSA-N	291.391	2.652	0	50	CFAA	
O=C(Cc1ccc(Br)cc1)Nc1ccon1	13746937	ZNTSRRQWMKOVGH-UHFFFAOYSA-N	281.109	2.618	0	50	CFAA	
CC[C@@H](NC(=O)Cn1ncc2ccccc21)c1ccncc1	158178983	LBPDWHNSXSXMCC-OAHLLOKOSA-N	294.358	2.699	0	50	CFAA	
Cc1[nH]nc(-c2ccccc2)c1-c1ncnn1[C@@H]1CCOC1	1857671391	VZNCDPNUJBOXGP-CYBMUJFWSA-N	295.346	2.605	0	50	CFAA	
Cc1cnnc(N2CCC3(CCCCO3)CC2)c1C	1857680955	SJUVHYSWMAUWKE-UHFFFAOYSA-N	261.369	2.633	0	50	CFAA	
CCN1CC[C@@H](n2ccnc2-c2cccc(OC)c2F)C1	1857741061	ATNGQYMPEQONNB-GFCCVEGCSA-N	289.354	2.965	0	50	CFAA	
Cc1cccc2c1CCN2C(=O)c1ccc(C(=O)O)s1	237734178	DJKBXIFCQDVRTG-UHFFFAOYSA-N	287.340	2.958	0	50	CFAA	
CN(C)c1nc(NCc2ccc(C(F)F)c(F)c2)n[nH]1	902559043	NBXZZAQFKQNKSS-UHFFFAOYSA-N	285.273	2.560	0	50	CFAA	
O=C(Nc1ccc(O)cc1)Nc1ccc(F)nc1F	821480641	DRMZEHCFOVIWLP-UHFFFAOYSA-N	265.219	2.709	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C[C@H](CC(=O)O)C12CCC2	1857780215	UIVLTOFUGAORNA-ZJUUUORDSA-N	269.341	2.545	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC(=O)O)C12CCC2	1857780212	UIVLTOFUGAORNA-NXEZZACHSA-N	269.341	2.545	0	50	CFAA	
Cc1[nH]nc(-c2cccc(CO)c2)c1C(F)(F)F	871010542	DSEYIIVBPZJSDM-UHFFFAOYSA-N	256.227	2.896	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)c1ccc(C(F)(F)F)cc1	127685098	KTCRGDWRKGDRBA-GFCCVEGCSA-N	286.297	2.529	0	50	CFAA	
CCc1nnc([C@H]2CCCN(Cc3cccnc3)[C@H]2C)o1	952853007	VKWBMCBEGPXNFB-JSGCOSHPSA-N	286.379	2.795	0	50	CFAA	
CNC(=O)c1cccc2nc(-c3ccccc3)[nH]c12	1875358470	XITISAXFOKEBIK-UHFFFAOYSA-N	251.289	2.590	0	50	CFAA	
CCn1ncnc1[C@@H](C)NC(=O)c1cc(C)cc(Cl)c1	1875307940	WXLIICOMCXJHRE-SNVBAGLBSA-N	292.770	2.751	0	50	CFAA	
O=C(N[C@H]1CCCc2c1cnn2C1CCCC1)c1cn[nH]c1	1875300875	UOQNGURUEAVBQS-AWEZNQCLSA-N	299.378	2.529	0	50	CFAA	
Cc1nc2ccccn2c1CNC(=O)C[C@@H]1CC[C@@H]2C[C@H]12	890851297	MMLOXYSPVIDZHG-RDBSUJKOSA-N	283.375	2.695	0	50	CFAA	
Cc1cccc(C(=O)N2C[C@H](C(=O)O)CC[C@@H]2C)c1Cl	263521899	RILONNROCRSVRE-WDEREUQCSA-N	295.766	2.974	0	50	CFAA	
C[C@@H](CC1CCCCC1)NCCCC(=O)N(C)C	67758840	ADYGRVSQDKAWMX-ZDUSSCGKSA-N	254.418	2.803	0	50	CFAA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ncccn1	141369	YEQSESIAZAQEST-UHFFFAOYSA-N	291.738	2.926	0	50	CFAA	
O=Cc1c(N2CCCCC2)c2ccccc2oc1=O	2080385611	SINQUCGTXMKSLZ-UHFFFAOYSA-N	257.289	2.596	0	50	CFAA	
Cc1nc(NC(=O)c2ccc3c(c2)OCO3)sc1C	168452	YXOMAJLINPGXEX-UHFFFAOYSA-N	276.317	2.741	0	50	CFAA	biogenic,in-vitro
COc1ccccc1-n1cnc2cc(C(=O)O)ccc21	266886	SRWLCOROBOXDFJ-UHFFFAOYSA-N	268.272	2.732	0	50	CFAA	
Cc1ccc(C)c(NCN2C(=O)c3ccccc3C2=O)c1	327488	DOMDOBKAHVGLJL-UHFFFAOYSA-N	280.327	2.969	0	50	CFAA	
CSc1nnc(NC(=O)c2cccc(C)c2)s1	364100	KUAOEBHUTFUCPR-UHFFFAOYSA-N	265.363	2.821	0	50	CFAA	
CCOC(=O)c1c[nH]c(C(=O)OCc2ccccc2)c1C	391086	ATTKJAMQJOZXBU-UHFFFAOYSA-N	287.315	2.857	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C	421387	OZHZUJSEQSGZKN-UHFFFAOYSA-N	296.783	2.508	0	50	CFAA	
CCOP(=O)(CC(=O)OCc1ccccc1)OCC	1720906	OTRQFHJPBPUOES-UHFFFAOYSA-N	286.264	2.996	0	50	CFAA	
Cc1ccc(C(=O)NCCOC(=O)c2ccc(C)cc2)cc1	2518259	OWBNZMFRLCGJHM-UHFFFAOYSA-N	297.354	2.890	0	50	CFAA	
CC(=O)N1CC[C@@H](CN(C)C[C@H](C)Cc2ccccc2)C1	132762894	AANISFHAJRWIDP-QAPCUYQASA-N	288.435	2.665	0	50	CFAA	
O=C(Nc1ccccc1)c1ncn(-c2ccccc2)n1	4840752	PJCFEZCEFKTLND-UHFFFAOYSA-N	264.288	2.520	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@H]1C(=O)N[C@H](C)c1ccc(F)c(F)c1	225688905	BYFACPQTBQDYMB-HGUJLJSRSA-N	283.318	2.956	0	50	CFAA	
CCO[C@H](C)C(=O)N1CCSC[C@H]1c1ccccc1	115235304	HMBCRRRHIMUWSV-OCCSQVGLSA-N	279.405	2.728	0	50	CFAA	
c1nc(SCc2nc(C3CC3)cs2)c2nc[nH]c2n1	342573720	SIVMXQLLOIWUHN-UHFFFAOYSA-N	289.389	2.979	0	50	CFAA	
CC(C)(C)CC[C@H](CO)Nc1cc(N2CCCC2)ncn1	343059094	ATJNWPJIEQDFFM-CYBMUJFWSA-N	292.427	2.676	0	50	CFAA	
Cc1cn([C@H](C)C(=O)N(C)C)nc1-c1ccccc1	60203259	KLDHDRBFBHDVCX-GFCCVEGCSA-N	257.337	2.508	0	50	CFAA	
Nc1nc(Cl)nc2cccc(Br)c12	26899477	DQCVCMCSYZHSLH-UHFFFAOYSA-N	258.506	2.628	0	50	CFAA	
CC(C)=C(F)C(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C	134223104	UFKZSCARFUQWSG-LLVKDONJSA-N	265.332	2.953	0	50	CFAA	
Cc1cc(C(=O)Nc2cnc3n2CCCC3)ccc1F	67854996	CBHYCSLOHMECQW-UHFFFAOYSA-N	273.311	2.919	0	50	CFAA	
Cc1ccc(-c2cccc3c2O[C@H](CN)C3)c(C)n1	67688628	AYTIWFUHDDSVPZ-ZDUSSCGKSA-N	254.333	2.628	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2o1	35287320	OGNSHTKXWDPCCK-UHFFFAOYSA-N	292.294	2.667	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)n2cnc3cccc(C)c3c2=O)n1	32573323	WFPJINVRUCWIFG-CQSZACIVSA-N	296.374	2.779	0	50	CFAA	
O=C(O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1	4756057	NKTILEMBPYSAIR-CQSZACIVSA-N	283.327	2.959	0	50	CFAA	
O=C([C@H](C1CC1)N1CCCC1)N1C[C@@H]2CCCC[C@H]2C1	252512632	UAESFQWKKPKMDN-JYJNAYRXSA-N	276.424	2.509	0	50	CFAA	
CCC[C@@H](CNc1cc(C(C)C)nc2ccnn12)N(C)C	72429674	GSLOFFVUBKJJJC-ZDUSSCGKSA-N	289.427	2.995	0	50	CFAA	
CCO[C@@H]1C[C@H](NC(=O)C2=CCCCC2)C12CCOCC2	253419976	SZOIFUBRWDANEZ-LSDHHAIUSA-N	293.407	2.577	0	50	CFAA	
C[C@@H](CCc1ccco1)NC(=O)c1cccc2ccnn12	72159428	JTBNWIBSQGKPFA-LBPRGKRZSA-N	283.331	2.678	0	50	CFAA	
Clc1ccccc1O[C@@H]1CCN(CCC2OCCO2)C1	125176687	SAKKTNHKPSOQMK-GFCCVEGCSA-N	297.782	2.556	0	50	CFAA	
COc1cccc2ccn(CC(=O)NCCC(C)C)c12	32124161	PLTOPBXUHXVUPD-UHFFFAOYSA-N	274.364	2.812	0	50	CFAA	biogenic
COc1nc(-c2ccc([C@@H](C)N(C)C)cc2)ncc1F	215096942	GSJGMBWLWNIBCO-SNVBAGLBSA-N	275.327	2.914	0	50	CFAA	
CN(C)c1ccc(CN2CCC[C@H]2c2nccs2)cn1	214973335	JYDNAGYJUKRBQY-ZDUSSCGKSA-N	288.420	2.941	0	50	CFAA	
CN1CCC(NC(=O)C2(c3ccccc3)CCCC2)CC1	71375987	CLIWUIIPPRHOER-UHFFFAOYSA-N	286.419	2.709	0	50	CFAA	
C[C@H]1COCCN(Cc2c(C3CC3)nc3sccn23)C1	334263264	JOXBYFDOVOGLNX-LLVKDONJSA-N	291.420	2.742	0	50	CFAA	
CCc1ccc(C(=O)N2CCC(Oc3cccnc3)CC2)[nH]1	223627566	VRAKISUCHNXSEF-UHFFFAOYSA-N	299.374	2.656	0	50	CFAA	
Cc1n[nH]c(C)c1-c1cccc2c(C(N)=O)cccc12	96164252	ZFLKITYDRYILOT-UHFFFAOYSA-N	265.316	2.946	0	50	CFAA	
CCc1cc(Cl)ccc1NC(=O)N1CC[C@@H](O)C1	97743239	DLYIJZPCWQVYCL-LLVKDONJSA-N	268.744	2.501	0	50	CFAA	
CCOc1ccc(Cl)cc1[C@H](C(=O)O)N1CCCC1	95385477	COVVFDRVDCHEPH-CYBMUJFWSA-N	283.755	2.960	0	50	CFAA	
O=C(Nc1ccc(-n2cncn2)cc1)[C@H]1C[C@H]2CC[C@H]1C2	248502382	ZMBWXUASGFWMER-HUBLWGQQSA-N	282.347	2.642	0	50	CFAA	
Cc1nc(CCN(C)CCCc2c(C)n[nH]c2C)cs1	244724060	MMVSPUSHGIXPNR-UHFFFAOYSA-N	292.452	2.899	0	50	CFAA	
CN(CCOc1cccc(Cl)c1)CCc1cn[nH]c1	252486831	HPDVKJKUBJUURJ-UHFFFAOYSA-N	279.771	2.616	0	50	CFAA	
Cn1nccc1-c1cccc(CCCCC(=O)O)c1	534650037	WHCTZSSBTBMWFN-UHFFFAOYSA-N	258.321	2.885	0	50	CFAA	
CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)O	299761456	RLXZZAFRUXABIC-UHFFFAOYSA-N	285.343	2.879	0	50	CFAA	
CCc1nccn1C[C@H](C)NCc1cnc(C)cc1C	823557362	NHMZBRBERBUKGA-AWEZNQCLSA-N	272.396	2.636	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)CCOc2ccccc2)C1	584900402	IKBFZOVSIBOGMV-HNNXBMFYSA-N	291.391	2.731	0	50	CFAA	
CN1CCC(OCCCN=c2[nH]ccc3ccccc23)CC1	584885221	KZISKMWBEHXDBE-UHFFFAOYSA-N	299.418	2.570	0	50	CFAA	
COc1cc(SC)c(OC)cc1CN1CC[C@H](OC)C1	670462533	ZGCGWGCZGSZAOJ-LBPRGKRZSA-N	297.420	2.646	0	50	CFAA	
CC[C@@H](NC(=O)c1snnc1C(C)C)c1ncc(C)[nH]1	670449762	YHPQQTLOQBCRBC-SECBINFHSA-N	293.396	2.574	0	50	CFAA	
CC[C@H](c1ccc(F)cc1)n1cnc2cnccc2c1=O	670437991	XQMOUHLOSIRXGP-OAHLLOKOSA-N	283.306	2.930	0	50	CFAA	
CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1	408297842	MAKOZZYFXMPUJF-UHFFFAOYSA-N	262.357	2.694	0	50	CFAA	
CC/C=C(\C)C(=O)N1CCCC[C@@H]1CCC(=O)O	220265998	WZEWZAWPBSWTNO-IGEMTJHASA-N	253.342	2.589	0	50	CFAA	
CC(C)[C@@H]1C[C@@H](Cc2nc(Cc3ccon3)no2)CCO1	274000016	SYQXXYJEWQHIBZ-AAEUAGOBSA-N	291.351	2.642	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H]1CCO)c1cccc2cnccc12	275151337	SJRUHSAXISCTIE-MLGOLLRUSA-N	284.359	2.516	0	50	CFAA	
COc1ccc2c(c1)[C@H](NC[C@@H](C)O)CCCS2	187671068	CDVPAINYIACNDN-ZWNOBZJWSA-N	267.394	2.593	0	50	CFAA	
COc1ccccc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	188675624	VHXGPBFQMIKTND-DOMZBBRYSA-N	291.391	2.876	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccnn1C(C)(C)C)c1ccccn1	190487970	XHNMCZLIFNLIGC-LLVKDONJSA-N	287.367	2.916	0	50	CFAA	
COc1cccc([C@H]2C[C@H](N(C)C(=O)c3ccncn3)C2)c1	581294491	GSXPFUQCDCCFKB-HDJSIYSDSA-N	297.358	2.503	0	50	CFAA	
COc1ccc(CCC(=O)O)cc1-c1c(C)noc1C	657201228	ZCZAUNOAFWGVQM-UHFFFAOYSA-N	275.304	2.984	0	50	CFAA	
C[C@]1(c2ccccc2)CN(C(=O)C2(C(F)F)CC2)CCO1	585089771	ZATANPYSYKFIQA-OAHLLOKOSA-N	295.329	2.806	0	50	CFAA	
C=CC(=O)N1C[C@@H](C)Cc2cc(OC)c(OC)cc2[C@@H]1C	585141307	SMGFTSPAXKPVEE-RYUDHWBXSA-N	289.375	2.972	0	50	CFAA	
CN(C[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H](C(=O)O)C1	1875283240	KPYIIBHVIYTOTQ-BYNSBNAKSA-N	259.349	2.585	0	50	CFAA	
COc1ccc(CCN[C@@H]2CCCC[C@@H]2OC)cc1	292703	KGOUXTPCLRWHSH-CVEARBPZSA-N	263.381	2.785	0	50	CFAA	
CN(CCCC1CCCC1)S(=O)(=O)N1CCCCC1	1506406263	FVSGURLECOGAHX-UHFFFAOYSA-N	288.457	2.619	0	50	CFAA	
COc1ccc(CN[C@H]2CCCC[C@@H]2O)c(Cl)c1OC	110823032	OOTZMUBUJFVREM-RYUDHWBXSA-N	299.798	2.750	0	50	CFAA	
Nc1nnc(S[C@@H]2CCCc3ccc(F)cc32)[nH]1	155293369	PQBGTSIAVUWUCG-SNVBAGLBSA-N	264.329	2.696	0	50	CFAA	
Cc1ncc(CN(CCO)CC[C@@H](C)c2ccc(C)o2)[nH]1	1704314794	SLJBOTJFCSNDMW-GFCCVEGCSA-N	291.395	2.608	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1cccc3c1NCCC3)C2	1775983247	UQBROBGMWXOIAM-CXAGYDPISA-N	270.376	2.917	0	50	CFAA	
CCOc1cc(CNCCCOC)cc(Cl)c1OC	13722452	LKRLKJKHLOWJCG-UHFFFAOYSA-N	287.787	2.873	0	50	CFAA	
O=C(NCCCn1ccnc1)c1cccc(C(F)(F)F)c1	13745251	KMAJKZQFGGERQR-UHFFFAOYSA-N	297.280	2.722	0	50	CFAA	
COc1ccc(CSc2ncn[nH]2)cc1Cl	18180302	GVJGWAFATWBOKY-UHFFFAOYSA-N	255.730	2.759	0	50	CFAA	
Cc1ccc(C)c(-n2ccnc2SCC(=O)O)c1	169301200	DJWVJRJIHMZNHF-UHFFFAOYSA-N	262.334	2.666	0	50	CFAA	
CCN(CC)CCOC(=O)/C=C/c1ccccc1OC	1754416	PFTZBOOUWCIBBH-ZHACJKMWSA-N	277.364	2.593	0	50	CFAA	
Cc1cn2c(-c3ccc([C@@H]4CNC(=O)C4)cc3)cccc2n1	1857738435	HQFDLCUDVIABOA-HNNXBMFYSA-N	291.354	2.913	0	50	CFAA	
CCn1ncc(C)c1NC(=O)[C@H]1C[C@@H]1c1ccccc1	618445693	XLIIZHGUZLLHDB-KGLIPLIRSA-N	269.348	2.954	0	50	CFAA	
O=C(Cc1ccccc1F)N1CCCC[C@@H]1c1cn[nH]c1	113890363	RLPOCBFSIDOFJF-OAHLLOKOSA-N	287.338	2.845	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O	6882674	JDAQDIQHICLYKH-OLZOCXBDSA-N	291.347	2.864	0	50	CFAA	in-vitro
Cc1ccc2ncn(C[C@H](O)CC3CCCC3)c(=O)c2c1	252487578	HXUJWMUZIQKHAI-CQSZACIVSA-N	286.375	2.646	0	50	CFAA	
CC(C)(O)C(=O)N[C@@H]1C[C@H]1c1cccc2ccccc12	253433223	UFTACVPWYRLHJD-LSDHHAIUSA-N	269.344	2.583	0	50	CFAA	
C[C@@]1(O)CCOC2(CCN(C3CCCCC3)CC2)C1	1704355555	QTGDAVILELJZBC-OAHLLOKOSA-N	267.413	2.715	0	50	CFAA	
CC[C@@H](C)N(Cc1ccccc1)C(=O)c1ccnc(OC)n1	931990196	FNLFJXDBVBNZAV-CYBMUJFWSA-N	299.374	2.926	0	50	CFAA	
Cn1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cn1	863972906	VTSJHHDQSNEGMZ-UHFFFAOYSA-N	277.368	2.834	0	50	CFAA	
C=CC(=O)NCC1(c2ccccn2)CC2(CCC2)C1	1875368401	ONMYDOKXJBRGTJ-UHFFFAOYSA-N	256.349	2.586	0	50	CFAA	
N[C@H]1CCCN(Cc2ccc(Cl)cc2F)CC1	97546680	YDEBFNBQEWBOOW-LBPRGKRZSA-N	256.752	2.792	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@](C)(C(=O)O)C1	720523200	XCPMDVSCEXNFGR-RNCFNFMXSA-N	257.330	2.545	0	50	CFAA	
O=C1C[C@H](c2cccs2)c2cc3c(cc2N1)OCO3	94938	MKFHVKKZYJCGRL-VIFPVBQESA-N	273.313	2.951	0	50	CFAA	
CC(=O)c1ccc(-n2c(S)nnc2-c2ccncc2)cc1	5817140	JFORRUUQJMQPFO-UHFFFAOYSA-N	296.355	2.821	0	50	CFAA	
C=C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21	14359	YSYWCGPLLMJTIA-UHFFFAOYSA-N	279.654	2.748	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)c2ccccc2)c1	29626	KCODCQYYCSDUSC-UHFFFAOYSA-N	254.289	2.897	0	50	CFAA	
COc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	243751	XOEANOWTZYEGPB-WDEREUQCSA-N	277.320	2.525	0	50	CFAA	
CC(C)Oc1ccc(CNC(=O)c2ccco2)cc1	614895	JAMBLMYKBWJAEY-UHFFFAOYSA-N	259.305	2.997	0	50	CFAA	
Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21	619609	QBKDTRACFNVMKD-UHFFFAOYSA-N	284.363	2.589	0	50	CFAA	
Cc1sc(=N)n(N)c1C12CC3CC(CC(C3)C1)C2	4964749	VXZWMZYMLXJXEC-UHFFFAOYSA-N	263.410	2.519	0	50	CFAA	
COc1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1	6703376	KAGIYPCGGWTUGS-UHFFFAOYSA-N	291.372	2.661	0	50	CFAA	
OCCOCCNCc1ccc(-c2ccc(Cl)cc2)o1	10436251	BDDVYANVLVSZHE-UHFFFAOYSA-N	295.766	2.699	0	50	CFAA	
O=C(O)C[C@H]1CCCCN1C(=O)CC1=CCCCC1	110534458	LPVKIPIFFJZQBO-CYBMUJFWSA-N	265.353	2.733	0	50	CFAA	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc1F	9426015	REYVVAXRGQTRRI-UHFFFAOYSA-N	297.326	2.931	0	50	CFAA	
CO[C@H](c1ccccc1)[C@H](C)N[C@@H]1CCCC[C@@H]1CO	225621796	BMLKPBJNXKZGNN-SVGFKBNWSA-N	277.408	2.903	0	50	CFAA	
c1cnc2c(-c3cc(N4CCOCC4)ncn3)cccc2c1	67643518	TXZVPHYGBHRHAL-UHFFFAOYSA-N	292.342	2.528	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(F)cc1F	248161024	XMTXBSCSRYHILS-LSDHHAIUSA-N	294.345	2.664	0	50	CFAA	
C[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccc(F)cc1	65364259	DQGICFYWCJNWJG-NSHDSACASA-N	292.354	2.849	0	50	CFAA	
CC[C@H](C[C@H](C)CO)NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	252490235	KMWFYWWDKHEWMQ-BJKJVOPESA-N	293.382	2.843	0	50	CFAA	
CN(C)Cc1c[nH]c2c(Br)cccc12	35635669	OPJHXIKHFCNNRW-UHFFFAOYSA-N	253.143	2.992	0	50	CFAA	
COc1ccc([C@@H](C)N[C@H]2CC[C@H](O)CC2)cc1F	253370166	NCYNKJKFVQEHIB-RAIGVLPGSA-N	267.344	2.788	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@@H]1Cc2ccccc2N(C)C1	363669926	IYZPYRCGKFVOBI-CYBMUJFWSA-N	299.374	2.793	0	50	CFAA	
C[C@@H](CNC(=O)CCc1ccc2ccccc2c1)C(=O)O	262546604	STHCEMHDCBVPOV-LBPRGKRZSA-N	285.343	2.609	0	50	CFAA	
CCc1c(C(=O)O)c(=O)cc(C)n1CCc1ccccc1	72446970	PIHDOWSOFDGSGE-UHFFFAOYSA-N	285.343	2.660	0	50	CFAA	
Cc1cc(C(=O)N2CCSC[C@@H]2C2CCC2)ns1	334857030	UXQATSOQYDBZMB-GFCCVEGCSA-N	282.434	2.809	0	50	CFAA	
CN(Cc1ccc(-n2cccn2)cc1)Cc1cccnc1	72125367	GKCGCFBFAACVDT-UHFFFAOYSA-N	278.359	2.899	0	50	CFAA	
Cc1cc(-c2cccc3c2CCNC3)nc(N2CCCC2)n1	71721262	AFGPMPQTBVELQB-UHFFFAOYSA-N	294.402	2.698	0	50	CFAA	
CN(Cc1ccncc1)C[C@@H]1Cc2ccccc2CN1C	72127413	DNNIDYUUZSBACY-SFHVURJKSA-N	281.403	2.570	0	50	CFAA	
Cc1nnc(NC(=O)c2csc(NCC(C)C)n2)s1	40287691	BCTFXPZXSZVYKU-UHFFFAOYSA-N	297.409	2.623	0	50	CFAA	
COc1c(Cl)cc(NC(=O)[C@@H](C)C(=O)O)cc1Cl	263178246	SZDPSUYUWBZNBS-RXMQYKEDSA-N	292.118	2.661	0	50	CFAA	
Cc1ccc(OCC(=O)N(C)c2ncccc2F)c(C)c1	131526619	GJWYVMUGDFRTSG-UHFFFAOYSA-N	288.322	2.879	0	50	CFAA	
CC(C)Oc1ccccc1-c1cnc2nncn2c1	426368332	QXSPQVICADPWDO-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
CCCOC[C@@H]1CCN(c2cc(C(C)C)ncn2)C1	95363536	CXKUWDMXNCJWBO-CYBMUJFWSA-N	263.385	2.853	0	50	CFAA	
Cn1c(SCCCCCF)nnc1[C@@H]1CCCNC1	426627872	XUTMHTUQQPSMOJ-LLVKDONJSA-N	286.420	2.514	0	50	CFAA	
CCN1CCC[C@H]1CNC(=O)c1cnoc1-c1ccccc1	97638052	VDXCNTMALPYFDL-AWEZNQCLSA-N	299.374	2.556	0	50	CFAA	
Cc1nc(CN[C@H](C)CN(C)C(C)C)sc1C	383285307	LWRPYPKAESJRAM-SNVBAGLBSA-N	255.431	2.578	0	50	CFAA	
C/C=C/Cc1nc([C@@H]2CCOC2)nn1Cc1ccccc1	97288777	LEBOVBVPNSMMNH-XYBNCVKDSA-N	283.375	2.949	0	50	CFAA	
Cc1c(C(=O)N2CC[C@@H](CN)C2)oc2ccc(Cl)cc12	178549513	GVFBHGQDYQQAFX-JTQLQIEISA-N	292.766	2.815	0	50	CFAA	
Cc1ccc(-c2noc(CCNc3nccc(C)n3)n2)cc1	95381030	OGAFCFHSKVPRMP-UHFFFAOYSA-N	295.346	2.798	0	50	CFAA	
CCCC(=O)[C@@H](Cc1cccc(OC)c1)C(=O)OCC	90415976	SRCCKFZPOLVTMF-CQSZACIVSA-N	278.348	2.786	0	50	CFAA	
CC(C)NC[C@H](O)CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	244983913	IXLSSBPTUXEGSB-QKPAOTATSA-N	271.445	2.823	0	50	CFAA	
Cc1ccn2cc(CN(C)CCc3c(C)n[nH]c3C)nc2c1	252478843	AVURDLJNNPAHOF-UHFFFAOYSA-N	297.406	2.657	0	50	CFAA	
O=C(O)[C@H](O)c1cc(Cl)c(OC(F)F)c(Cl)c1	263625162	XHHUWZZOFABTLG-ZCFIWIBFSA-N	287.045	2.713	0	50	CFAA	
Cc1cc(CN[C@H](C)CCn2ccnc2C)cnc1C	584891861	GTKUOFMILGOLNG-CYBMUJFWSA-N	272.396	2.772	0	50	CFAA	
Fc1cccc(OC[C@@H]2CCCN(c3ncccn3)C2)c1	826620249	COPUEEJFUZFFKE-CYBMUJFWSA-N	287.338	2.911	0	50	CFAA	
COc1cc(F)ccc1CN1CCC[C@H](CCN(C)C)C1	670456138	SWXDTLGDGUJGCA-CQSZACIVSA-N	294.414	2.998	0	50	CFAA	
Cc1cccc(Cl)c1OCCN(C)CC1(C)COC1	670445297	QULLNFIYMKFUQW-UHFFFAOYSA-N	283.799	2.996	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)CCCc1ccc(Cl)cc1	62456893	AMSKPAFUJZSASA-ZDUSSCGKSA-N	295.766	2.738	0	50	CFAA	
CCNC(=O)c1ccc(Br)cc1OCC	65337024	ICNPLCHNYJXCQA-UHFFFAOYSA-N	272.142	2.598	0	50	CFAA	in-vitro
O=C(c1cc2occc2[nH]1)N1Cc2ccc(O)cc2C1	1585033786	FQDZNGXMYQEMQL-UHFFFAOYSA-N	268.272	2.623	0	50	CFAA	
Cc1cc(N[C@@H](C)C[S@@](C)=O)c2cc(F)ccc2n1	273184904	QLZXRISDLOLHBR-APBUJDDRSA-N	280.368	2.861	0	50	CFAA	
CC(=O)N(C[C@@H]1CCCN1Cc1ccsc1)C1CC1	275707794	NPVOWMHCYCAFQM-HNNXBMFYSA-N	278.421	2.723	0	50	CFAA	
CN(C)C1CCC(NC[C@H](CCO)c2ccccc2)CC1	170609062	KDHOJAMGKWWOQU-AOCRQIFASA-N	290.451	2.615	0	50	CFAA	
O=C(C[C@@H]1CCCN1)NCc1ccnc(-c2ccccc2)c1	638730804	FHSKRLJBIMJJDO-INIZCTEOSA-N	295.386	2.507	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1C	190479854	AHQSOAMKWUUXQL-NSHDSACASA-N	295.766	2.894	0	50	CFAA	
Cc1cc(F)c2c(c1)N(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C2	642882279	OWVCZACUMSLWJM-GFCCVEGCSA-N	295.310	2.885	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc(Cn2cc(N)cn2)cc1	584907178	WZOJDPZBKBMCCR-UHFFFAOYSA-N	288.351	2.861	0	50	CFAA	
Cc1ccc([C@@H](C)CN2CCC3(CC2)OCCO3)cc1	585123994	YWTSTNBZARXCMX-HNNXBMFYSA-N	275.392	2.937	0	50	CFAA	
CC1(c2cccc(CNC[C@@H]3CCSC3)c2)OCCO1	585118121	CPVCXNQFTKBUFT-AWEZNQCLSA-N	293.432	2.749	0	50	CFAA	
COc1cccc2c(N[C@H]3CCCn4ncnc43)ccnc12	193486465	LYTQRTOGWCPOQD-ZDUSSCGKSA-N	295.346	2.782	0	50	CFAA	
CCC[C@H](C(=O)O)S(=O)(=O)c1ccc2ccccc2c1	216152092	KYHOBMWBXAWNFP-CQSZACIVSA-N	292.356	2.867	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3c(F)ccc(Cl)c3F)C[C@@H]2C1	1857693075	HAVVQFUBTJRVLK-MYJAWHEDSA-N	287.737	2.821	0	50	CFAA	
CCOC(=O)[C@@H]1C[C@H]1c1ccc(Br)nc1	114030448	MRZYDYNSRKGJPT-DTWKUNHWSA-N	270.126	2.511	0	50	CFAA	in-vitro
c1cc2c(s1)CCOC21CCN(C[C@H]2CCOC2)CC1	1704339647	UUBXMRCKYVABHA-CYBMUJFWSA-N	293.432	2.648	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN(C[C@@H](C)O)C[C@@H](C)O	4197818	RZZINQFSDGIYIW-BNSCMJDNSA-N	269.429	2.743	0	50	CFAA	
c1cn(CC[C@@H]2CCCCN2Cc2n[nH]c3c2CCC3)cn1	19792496	HLAANPUVHKRVHS-AWEZNQCLSA-N	299.422	2.540	0	50	CFAA	
COc1ccccc1CNC1CCN(c2ccccn2)CC1	237170127	ADCSOJXYJZOYLJ-UHFFFAOYSA-N	297.402	2.849	0	50	CFAA	
O=C(O)CCCNC(=O)[C@H]1C[C@H]1c1c(F)cccc1Cl	237975572	CZJIPWNAKHQNLE-BDAKNGLRSA-N	299.729	2.564	0	50	CFAA	
CC1(C)CN(C(=O)NCc2ccon2)[C@H]1c1ccccc1	747511470	HCJVCKYQIYGYQD-AWEZNQCLSA-N	285.347	2.967	0	50	CFAA	
CC1(C)C[C@H](O)CCN(Cc2c[nH]nc2C(C)(C)C)C1	335191547	LHZNXPZEUDDZOZ-CYBMUJFWSA-N	279.428	2.690	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC[C@H]1CCCCO1	253370080	LSXAPBLFLRGLLG-JJXSEGSLSA-N	295.423	2.752	0	50	CFAA	
CC(C)(C)c1cccc(C(=O)N[C@H]2CCc3c[nH]nc3C2)c1	573978842	FMHKXXKUWSKBMD-HNNXBMFYSA-N	297.402	2.995	0	50	CFAA	
CC(C)(C)OC(=O)NC1(CO)CC(C(C)(C)C)C1	1875301945	YJUGGZFYUUAFIE-UHFFFAOYSA-N	257.374	2.698	0	50	CFAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2ccc(O)cc2C1	252415913	MJCOFSNJIUGDKW-DETPVDSQSA-N	271.360	2.713	0	50	CFAA	
Cc1noc(C)c1CN(C)C[C@H]1CCOC(C)(C)C1	65394657	OIJVOKCOYPVZHI-ZDUSSCGKSA-N	266.385	2.928	0	50	CFAA	
CC(C)(C)[C@H](O)c1cn(Cc2csc(C3CC3)n2)nn1	2325772774	DHNGBOUKEQBURZ-GFCCVEGCSA-N	292.408	2.740	0	50	CFAA	
c1ccc(N2CCC(N[C@@H]3C[C@H]4CC[C@@H]3O4)CC2)cc1	121225884	VZRQBUWPKKBDMU-ZACQAIPSSA-N	272.392	2.565	0	50	CFAA	
CC(C)C(=O)NC(=S)Nc1ccc(F)c(Cl)c1	308383	CNISYPSJFIUSGV-UHFFFAOYSA-N	274.748	2.948	0	50	CFAA	
COc1cccc(C(=O)NC(=S)Nc2ccccc2)c1	453970	ATOULDGPSYJOHF-UHFFFAOYSA-N	286.356	2.822	0	50	CFAA	
COc1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1	514405	YMKAXWRGKIKUOJ-LBPRGKRZSA-N	277.364	2.911	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1	1210481	NVZXZKYUIWMRJL-LLVKDONJSA-N	285.299	2.791	0	50	CFAA	
CCc1cc(OCCOCCN(C)C)ccc1Cl	2821855	VQUBYZSQEMVWGI-UHFFFAOYSA-N	271.788	2.859	0	50	CFAA	
N[P@@](=O)(OCC(F)(F)F)Oc1ccccc1	2900655	ASFQYJAXNOPQIY-MRXNPFEDSA-N	255.132	2.711	0	50	CFAA	
O=C(O)C1CCN(Cc2c(F)cccc2Cl)CC1	3747770	IJGJNKGYWAWVFJ-UHFFFAOYSA-N	271.719	2.776	0	50	CFAA	
C/C=C(\C)C(=O)N[C@H](c1ccccc1)[C@@H](C)C(=O)O	222162198	FLRLDOVIXLYSSG-KVBBSTJLSA-N	261.321	2.531	0	50	CFAA	
CCCC(=O)[C@H]1C(=O)CC(C)(C)[C@@H](c2cc(C)no2)C1=O	100660399	SPRADHBKKUFGIG-KBPBESRZSA-N	291.347	2.620	0	50	CFAA	
O=C(c1n[nH]c2ccccc12)N1CCC[C@@H]1c1ccccn1	55514726	XQYMLILCSRMWGY-OAHLLOKOSA-N	292.342	2.935	0	50	CFAA	
C[C@]1(c2ccccc2)CC[C@@H](C(=O)O)[C@H](C(=O)O)C1	9592106	KCSPTEJMOZSQKU-JMSVASOKSA-N	262.305	2.530	0	50	CFAA	
OCC1(c2ccccc2)CN(Cc2cccc(F)c2)C1	414554783	WBWYNKHYJQXDOT-UHFFFAOYSA-N	271.335	2.572	0	50	CFAA	
Cc1cc(N2CCC[C@H](CO)C2)nc2cc(F)ccc12	23634025	NBKIIUOLIARMAU-LBPRGKRZSA-N	274.339	2.891	0	50	CFAA	
CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1	25760571	ZSPLWPVOEOVISW-AWEZNQCLSA-N	290.363	2.789	0	50	CFAA	
O=C(NCc1ccc(-n2ccnc2)cc1)c1cccs1	20455063	WOUISROHJRMYCI-UHFFFAOYSA-N	283.356	2.864	0	50	CFAA	
Cc1nc(C(=O)NCCOCc2ccccc2)c(C)s1	178812251	QTLCQFYTLOILET-UHFFFAOYSA-N	290.388	2.707	0	50	CFAA	
OCCNc1cc(-c2cccc(C(F)(F)F)c2)ncn1	65371238	NNADJSIZIPITJO-UHFFFAOYSA-N	283.253	2.567	0	50	CFAA	
Cc1cccc(-n2nc(C)nc2COc2cccnc2)c1	65382687	IWVSJFIHGCHGHT-UHFFFAOYSA-N	280.331	2.858	0	50	CFAA	
O=C1C[C@H](c2ccc(F)cc2)c2nc3n(c2N1)CCCC3	67973977	WDMKSQNLVFPNSC-GFCCVEGCSA-N	285.322	2.833	0	50	CFAA	
Cn1nc(C(F)(F)F)c(Br)c1Cl	1535640406	DRLCGGQTMMTFAQ-UHFFFAOYSA-N	263.444	2.855	0	50	CFAA	
CC(C)=CC(=O)NCCC1CCN(C(C)C)CC1	67935161	ZGMJJUQGCANDSN-UHFFFAOYSA-N	252.402	2.579	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(N2CC[C@]3(CCCNC3)C2)n1	67880949	VDYUVMZWGXZARS-AWEZNQCLSA-N	299.340	2.989	0	50	CFAA	
CCc1cnc(C)nc1N(C)Cc1cc(C2CC2)[nH]n1	67868301	QAJDYDMDITYWFK-UHFFFAOYSA-N	271.368	2.584	0	50	CFAA	
CCCNC(=S)Nc1nc2ccccc2s1	3124537	GKYOBJBCEYEWGM-UHFFFAOYSA-N	251.380	2.993	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)NC[C@@H]1CCCO1	229786628	KGGNOKVESWPHHD-BARDWOONSA-N	282.428	2.925	0	50	CFAA	
CN(C)C(=O)CN1CCC[C@H](CCc2ccc(F)cc2)C1	72154333	IDMXCFNTMUZMOZ-OAHLLOKOSA-N	292.398	2.559	0	50	CFAA	
C[C@H]1C(O)=NCCCN1C(=O)/C(F)=C/C1CCCCC1	328595305	QSZLLRNEXUTYJA-KBICQTFXSA-N	282.359	2.997	0	50	CFAA	
CC[C@@H](Nc1cc(C)nc2c(C)c(C)nn12)c1ccnn1C	72427328	KHKBSTRGGDBZPC-CYBMUJFWSA-N	298.394	2.951	0	50	CFAA	
CCCC[C@@H](CO)N[C@@H](C)CCc1ccc(O)cc1	32500575	BMCLEVFXTDDKFY-ZFWWWQNUSA-N	265.397	2.854	0	50	CFAA	
CC1=C[C@H](C)C(=O)N(CCN2CCCCC2)C(C)=C1	71787007	IPNISADOOVKOKX-AWEZNQCLSA-N	262.397	2.801	0	50	CFAA	
Cc1ccccc1C(=O)N1CC[C@@H]2[C@H](CCCN2C)C1	154919153	LYSNJAZYLMLFML-GDBMZVCRSA-N	272.392	2.551	0	50	CFAA	
CCOc1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1C	72437040	LNFXVZWZVFJHAK-GJZGRUSLSA-N	291.391	2.769	0	50	CFAA	
Nc1ccnc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)n1	71763366	PWLOECIQGHVFQL-AWEZNQCLSA-N	298.390	2.506	0	50	CFAA	
Cc1nc2ccc(C(=O)N3CCCC[C@@H](N)C3)cc2s1	82116301	KXTSMEHKMCSVEQ-GFCCVEGCSA-N	289.404	2.558	0	50	CFAA	
CN(Cc1ccc(O)cc1)C(=O)c1cccc2c[nH]nc12	339197985	GKCRQXAKIFNPBU-UHFFFAOYSA-N	281.315	2.541	0	50	CFAA	
Cc1ccc(F)c(N[C@@H](c2cccnc2)c2nc[nH]n2)c1	340345679	JUBSJSSBIIMOEF-AWEZNQCLSA-N	283.310	2.849	0	50	CFAA	
Cc1ccc(F)c(CN(C)C(=O)[C@@H]2CC[C@H](C(=O)O)C2)c1	263340818	RXIPRCMPXLXWEG-NEPJUHHUSA-N	293.338	2.593	0	50	CFAA	
COC[C@H]1CCN(C(=O)c2cc(F)ccc2Cl)C1	221345855	FQQDNVUYGIGTLF-VIFPVBQESA-N	271.719	2.588	0	50	CFAA	
COCc1nsc(N[C@H](CCCO)c2ccccc2)n1	176936113	WAKOJCONLZAFJH-GFCCVEGCSA-N	293.392	2.610	0	50	CFAA	
Cc1nnc(CN(C)C(=O)NCCC2CCCCCC2)o1	426701572	HSEUSOXZBVLJIE-UHFFFAOYSA-N	294.399	2.880	0	50	CFAA	
CCCOc1cccc(-c2nccc(N(C)C)n2)c1	426510627	MOCIQOPNBMWNQP-UHFFFAOYSA-N	257.337	2.998	0	50	CFAA	
Cc1c(F)c(F)c(CN2CCOC2=O)c(F)c1F	95504239	KTTNVWAXZJZUJR-UHFFFAOYSA-N	263.190	2.504	0	50	CFAA	
Fc1cnc(N2CC[C@H](Oc3ccc(Cl)cc3)C2)nc1	292746901	JFASSKPICJKFLY-ZDUSSCGKSA-N	293.729	2.927	0	50	CFAA	
Cc1cccc([C@H](C(=O)O)N(C)Cc2ccon2)c1C	95374911	WRWWMWWQMWHBHS-CQSZACIVSA-N	274.320	2.549	0	50	CFAA	
C[C@H](c1ccncn1)N(C)Cc1cc(C2CC2)on1	243893130	AODBTILOUQISCT-SNVBAGLBSA-N	258.325	2.535	0	50	CFAA	
c1ccc2c(c1)ncn2CCN1CCOC2(CCCC2)C1	244690955	JABWCKSPSVUPNE-UHFFFAOYSA-N	285.391	2.681	0	50	CFAA	
C[C@H](C(=O)N[C@H]1C[C@H]1c1cccc(Cl)c1)n1cccn1	245343862	WEJIYPHYVXEFTI-SWHYSGLUSA-N	289.766	2.770	0	50	CFAA	
Nc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12	41146345	FAAFTECGCTUKLV-UHFFFAOYSA-N	280.287	2.654	0	50	CFAA	biogenic,in-vitro
COc1ccc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)cn1	252507821	WULDESWYCDHWHC-KGLIPLIRSA-N	272.348	2.519	0	50	CFAA	
COc1ccnc(NC[C@@H]2CCN(C3CCCCC3)C2)n1	534648390	LGFHAKOXSRBOCI-ZDUSSCGKSA-N	290.411	2.552	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1cc(F)ccc1C	622941040	WMWVIWSQXHBGMX-UHFFFAOYSA-N	261.300	2.911	0	50	CFAA	
NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1	299755912	AIZCQHTWPICSDA-QGZVFWFLSA-N	286.350	2.720	0	50	CFAA	
Cc1cccc2ncn(Cc3cnn(C(C)C)c3)c(=O)c12	584898732	IXCXLSYOJGODTD-UHFFFAOYSA-N	282.347	2.531	0	50	CFAA	
CN(Cc1cc(CN2CCCC2)cs1)C[C@H]1CCOC1	670448033	GLKANSVRLGTRQC-CQSZACIVSA-N	294.464	2.812	0	50	CFAA	
Cc1cnc(CNc2cnc(C)c(Br)c2)[nH]1	1422975399	WZLAOZRGMBJXQU-UHFFFAOYSA-N	281.157	2.796	0	50	CFAA	
C[C@@H]1CCC(=O)N1c1ccc(NC(=O)c2cc[nH]c2)cc1	952862689	PPPHFNSTZBGQLD-LLVKDONJSA-N	283.331	2.782	0	50	CFAA	
COc1ccc(-c2ccc(C(=O)O)c(O)c2)cc1OC	65353900	QXRNWPNPULHUNN-UHFFFAOYSA-N	274.272	2.775	0	50	CFAA	in-vitro
CCn1nc(NC(=O)[C@H]2CCCO[C@H]2C)cc1C1CC1	276926045	RNHBTFVPVPAGJY-JQWIXIFHSA-N	277.368	2.534	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@H](C)c2cncnc2C)C12CCC2	581498558	BZVWQWOZTLVPJT-VHDGCEQUSA-N	275.396	2.783	0	50	CFAA	
Cc1nn(C(C)C)cc1CN1CCCCC[C@@H]1CO	585117022	PETUCSXUCDKPEI-OAHLLOKOSA-N	265.401	2.509	0	50	CFAA	
Cc1nn(C(C)C)cc1CN1CCCCC[C@H]1CO	585117021	PETUCSXUCDKPEI-HNNXBMFYSA-N	265.401	2.509	0	50	CFAA	
CC(C)(C)NC(=O)NCCc1c[nH]c2ccccc12	1183532	GFUOMIXOGLPPBC-UHFFFAOYSA-N	259.353	2.808	0	50	CFAA	
Nc1nnc(-c2ccc(Br)cc2)s1	39645	KNFZBJVESBZZMI-UHFFFAOYSA-N	256.128	2.550	0	50	CFAA	in-vitro
CCC(CC)n1nccc1NC(=O)[C@@]1(C)CCN(C)C1	1529195708	NRRYSHMJWRTHFT-HNNXBMFYSA-N	278.400	2.525	0	50	CFAA	
CCc1noc(NC(=O)CN2CCc3ccccc3C2)c1C	1529105903	JQCALOHBDFSPGS-UHFFFAOYSA-N	299.374	2.542	0	50	CFAA	
O=C(NCC[C@@H]1CCOC1)c1ccc(F)cc1Cl	223260568	JEWQUXHURIGKJB-SECBINFHSA-N	271.719	2.636	0	50	CFAA	
CC(C)(C)C1CCC(N[C@H]2CCCCNC2=O)CC1	12381370	HMMDIOKXQZMSTA-RUXDESIVSA-N	266.429	2.850	0	50	CFAA	
Cc1cccc(NCN2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)c1	1848443922	CEICMGQIUJGADA-NWANDNLSSA-N	284.359	2.562	0	50	CFAA	
CCc1nccn1S(=O)(=O)c1c(C)c(C)cc(C)c1C	5236171	WEXFSRWVUXWGGQ-UHFFFAOYSA-N	292.404	2.916	0	50	CFAA	
Cc1ccnc(NC(=O)CCn2nc(C)c(C)c2C)c1	12420452	OBUJHUYVINGLPC-UHFFFAOYSA-N	272.352	2.541	0	50	CFAA	
Cc1cc(C(=O)NCc2cccc(Cl)c2)no1	13327279	NFXWJMHJVCFZGS-UHFFFAOYSA-N	250.685	2.566	0	50	CFAA	
CCCNC(=O)c1nnn(-c2ccc(C)cc2)c1C1CC1	16624755	ZEFMDHKCYVZKKD-UHFFFAOYSA-N	284.363	2.593	0	50	CFAA	
Cc1ccc([C@@H]2CNC[C@@H]2NC(=O)OC(C)(C)C)cc1	2546131	KDBWMCGWFKBCFT-KBPBESRZSA-N	276.380	2.575	0	50	CFAA	in-vitro
O=C(Nc1nnc2n1CCCC2)c1cccc2c1CCCC2	333746900	WZVPOUMCMWKLEV-UHFFFAOYSA-N	296.374	2.746	0	50	CFAA	
CC(C)CCN1CCOc2ccccc2[C@H]1C(=O)O	903929304	WMPNRAJBDFFGOF-AWEZNQCLSA-N	263.337	2.553	0	50	CFAA	
C=CC(=O)N1CCc2c(cccc2C(F)(F)F)C1	863971098	FFYVOUKLVOGUHI-UHFFFAOYSA-N	255.239	2.776	0	50	CFAA	
O=C(NCC1CC1)c1cc2c(F)ccc(F)c2[nH]1	1875259187	ITSYOGKFPDUROH-UHFFFAOYSA-N	250.248	2.586	0	50	CFAA	
Cc1cnc(NC(=O)C[C@@H]2OCCc3ccsc32)o1	1875264980	WVCZWRFBWLSOAI-JTQLQIEISA-N	278.333	2.687	0	50	CFAA	
CCc1nc2ccccc2c(C)c1C(=O)NC1CC1	1875254963	JRRWOCGPABLFPT-UHFFFAOYSA-N	254.333	2.998	0	50	CFAA	
COc1cc(Cl)ccc1CN[C@@H]1CCOC[C@H]1F	1875328842	OKWIFEHUJBPWSM-VXGBXAGGSA-N	273.735	2.565	0	50	CFAA	
Cc1cnccc1CN=c1[nH]c2cccc(C)c2[nH]1	1875342493	UIMOHFRYDICBJG-UHFFFAOYSA-N	252.321	2.609	0	50	CFAA	
Cc1ccccc1Cc1noc([C@H]2CCN[C@@H](C)C2)n1	235723256	KUTXPWAWJABSJN-JSGCOSHPSA-N	271.364	2.824	0	50	CFAA	
Cc1ccoc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	250875753	PMKHQTPAQNUGNL-BFHYXJOUSA-N	277.364	2.744	0	50	CFAA	
COCCN[C@@H](c1cncc(Br)c1)C1CC1	253393550	HTNIDKLWWWPPGD-GFCCVEGCSA-N	285.185	2.531	0	50	CFAA	
COC(=O)c1sc(NC[C@@H]2CC[C@@H](C3CC3)O2)nc1C	722314963	KOUCBPYBWFOIFR-QWRGUYRKSA-N	296.392	2.608	0	50	CFAA	
COc1cc(C)c(S(=O)(=O)NC2CC2)cc1C(C)C	4727655	WUMKXACAZDYQMK-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
CC[C@H]1Cn2cc(-c3c[nH]c4nccc-4c3)cc2C(=O)N1	2325792055	YSGFDPBAYSQUKY-ZDUSSCGKSA-N	280.331	2.505	0	50	CFAA	
O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2	35974	WPUNIJATAWVJEN-UHFFFAOYSA-N	283.327	2.664	0	50	CFAA	
Cc1sc2ncnc(S[C@@H](C)C(=O)O)c2c1C	84919	XBVBOHVUUTUFDC-ZETCQYMHSA-N	268.363	2.873	0	50	CFAA	
COc1ccc2c(c1)CN(c1cccc(C(=O)O)c1)CO2	111261	NJJDOFURZNIDGS-UHFFFAOYSA-N	285.299	2.750	0	50	CFAA	
CN(C(=O)CCn1c(=O)oc2ccccc21)c1ccccc1	245801	WOCULTFUMQACRF-UHFFFAOYSA-N	296.326	2.648	0	50	CFAA	
O=C(Nc1ccccc1)n1cc(Br)cn1	313713	REBIYTCRTIUBSI-UHFFFAOYSA-N	266.098	2.726	0	50	CFAA	
O=C(Nc1cccnc1)c1cc(-c2ccco2)on1	425684	SADGACXMCSYHDK-UHFFFAOYSA-N	255.233	2.582	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)Nc2cccc(F)c2)CC1	471957	KJHMLRXVXHDHRM-UHFFFAOYSA-N	294.326	2.633	0	50	CFAA	
Cc1ccc(SCC(=O)NCc2ccccn2)cc1	979260	XVYLLVDBXLQPSD-UHFFFAOYSA-N	272.373	2.799	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)O	2549545	DNXCHZFSKZIXAH-SCSAIBSYSA-N	256.611	2.509	0	50	CFAA	
COc1nccn2c(-c3ccc(-n4cccn4)cc3)cnc12	2356161666	DUEGAAAMPIFELH-UHFFFAOYSA-N	291.314	2.591	0	50	CFAA	
COc1ccccc1CC(=O)NCc1cccs1	6699089	RVWWKQHTSKFZBD-UHFFFAOYSA-N	261.346	2.616	0	50	CFAA	
Cc1ccc(C)c([C@H](O)CN(C)[C@H]2CCSC2)c1	245316843	KUQNDSSCFWRYIV-DZGCQCFKSA-N	265.422	2.774	0	50	CFAA	
Cc1cc([C@@H](C)NC[C@@H](C)O)ccc1Br	134539359	PVNLLFPZPXVPTL-NXEZZACHSA-N	272.186	2.789	0	50	CFAA	
Cc1nc(-c2cnccn2)n(-c2ccc(Cl)cc2C)n1	65374706	MAHDFZDWSUYPJA-UHFFFAOYSA-N	285.738	2.995	0	50	CFAA	
Fc1ccc(C[C@H]2CN(Cc3ccncc3)CCO2)cc1	20598940	GXYYEENEQWUSRK-KRWDZBQOSA-N	286.350	2.664	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2cnc3n2CCCC3)cc1C	67872437	PIFJSXGNWBJAEB-UHFFFAOYSA-N	299.374	2.854	0	50	CFAA	
CCCn1ccnc1[C@@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21	65382560	VVBJDRBKNWQAQG-LLVKDONJSA-N	299.378	2.758	0	50	CFAA	
CSc1nc(-c2ccccc2)nc(N)c1C(C)=O	3878691	BWKMCBHQMAOJNE-UHFFFAOYSA-N	259.334	2.650	0	50	CFAA	
C1=CC[C@@H](CN2CCN(c3cccnc3)CC2)CC1	77358196	INTQYLJARLLPAX-OAHLLOKOSA-N	257.381	2.560	0	50	CFAA	
Cc1cn(CCn2ccnc2-c2sccc2C)nn1	77425286	WIUZKIMKYWPUKT-UHFFFAOYSA-N	273.365	2.520	0	50	CFAA	
Cc1ccc(CN(C)C(=O)Cc2ccc3c(c2)OCO3)o1	129054397	MYDFOCJOTXUTSR-UHFFFAOYSA-N	287.315	2.518	0	50	CFAA	
NC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccncc1	35326026	FDOABEWMWFDCTE-LLVKDONJSA-N	288.401	2.538	0	50	CFAA	
COc1cc(OC)c(C(=O)O)cc1NC(=O)OC(C)(C)C	39959759	BPGFLVCLNXDUQV-UHFFFAOYSA-N	297.307	2.749	0	50	CFAA	
Cc1noc(C)c1C(=O)NCC1(C2CCC2)CCC1	333050107	ASIMNYMJAOFOPM-UHFFFAOYSA-N	262.353	2.992	0	50	CFAA	
O=C(N[C@@H](Cc1ccccc1)C1CCCC1)[C@@H]1CCNC1	157165142	FKKLKZDQRSPIDL-SJORKVTESA-N	286.419	2.514	0	50	CFAA	
CC[C@H](CC(=O)N1CC[C@@H](N)C[C@@H]1C)c1ccccc1	236925701	LNHWCGYCWFUNTN-SQWLQELKSA-N	274.408	2.909	0	50	CFAA	
Cc1cccc2c1O[C@H](c1nc(C3CCOCC3)no1)C2	333378559	AOQFXIJKAXSCMY-ZDUSSCGKSA-N	286.331	2.948	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](CCN2CCC[C@H]2C(=O)O)C1	262179756	WLTMLKTWOUDLGH-DGAVXFQQSA-N	253.386	2.998	0	50	CFAA	
CN(C)C(=O)CCc1ccc(NC(=O)C(C)(C)C)cc1	36565784	PSUOOQDBBKKSIR-UHFFFAOYSA-N	276.380	2.692	0	50	CFAA	
O=C(c1ccoc1Cl)N1CC[C@@H](Oc2ccncc2)C1	334613292	PCFPTGCHUKHVQE-LLVKDONJSA-N	292.722	2.622	0	50	CFAA	
CN(C(=O)c1c(O)cccc1F)c1ccc2c(c1)CCO2	129710798	VMZIQEFKASTZDX-UHFFFAOYSA-N	287.290	2.743	0	50	CFAA	
COCCOCc1cc(F)cc(Br)c1	86694919	HAZXVQXRXMEJSA-UHFFFAOYSA-N	263.106	2.751	0	50	CFAA	
CC(C)(C)OC(=O)c1cc2c(Cl)ncnc2[nH]1	221794805	ZRISKYMQDIAOHD-UHFFFAOYSA-N	253.689	2.567	0	50	CFAA	
O=C(O)[C@H]1Cc2ccccc2-c2ccccc2C[C@@H]1C(=O)O	45070972	ZJEXKAYDKXUPPT-HOTGVXAUSA-N	296.322	2.854	0	50	CFAA	
CCc1oc2ccccc2c1/C=C/C(=O)N1CC[C@H](CN)C1	178569048	DBVAGIDWUKWYFL-SBDDDAINSA-N	298.386	2.816	0	50	CFAA	
CCNc1ccnc(NC[C@@H]2COc3ccccc3C2)n1	91586122	VZKKLWBKQYIKET-GFCCVEGCSA-N	284.363	2.572	0	50	CFAA	
COc1ccc(Br)c2c(C=O)c[nH]c12	95616357	XJUSGSRSWYVEHW-UHFFFAOYSA-N	254.083	2.752	0	50	CFAA	
O=C1[C@@H]2[C@H](C(=O)[C@@H]3[C@H]1[C@H]1C=C[C@H]3C13CC3)[C@H]1C=C[C@H]2C12CC2	239308784	GYWMLOSJTJRYQU-RIMKGRDXSA-N	292.378	2.795	0	50	CFAA	
CC[C@H](NC(=O)c1cnn(CC)c1C)c1ncccc1C	534645497	NDVMGSWZYKDBRF-AWEZNQCLSA-N	286.379	2.796	0	50	CFAA	
Oc1c(F)cc(OC(F)F)cc1Br	263623968	MGNANJLOSVAVFL-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
CCCn1ncnc1[C@H](C)NC(=O)c1ccc2c(c1)CCC2	534671142	VWNAULFHGXKRLB-LBPRGKRZSA-N	298.390	2.668	0	50	CFAA	
CCCCS(=O)(=O)N[C@@H](C)c1nc2ccc(C)cc2[nH]1	822880427	NKJYWLBKWDKEBO-NSHDSACASA-N	295.408	2.652	0	50	CFAA	
Cn1c(=O)oc2cc(Nc3cc(C(F)F)ncn3)ccc21	1559094463	QRHHEHIORGADCC-UHFFFAOYSA-N	292.245	2.603	0	50	CFAA	
OCc1c(Br)cccc1OC(F)(F)F	85472230	DTDOTSMDADDJEH-UHFFFAOYSA-N	271.032	2.840	0	50	CFAA	in-vitro
CC(C)=CC(=O)NC[C@H]1CCCCN(C(=O)C=C(C)C)C1	408517363	CTVRPMBACKNQFB-OAHLLOKOSA-N	292.423	2.664	0	50	CFAA	
CCCC(=O)N1CC[C@H](C)[C@@H](CNC(=O)OC(C)(C)C)C1	408520758	VPQIXQVGJZVIGY-STQMWFEESA-N	298.427	2.796	0	50	CFAA	
C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCC[C@H](N)C1	269233573	SIEAAFCKJYVUHJ-YUELXQCFSA-N	272.392	2.650	0	50	CFAA	
Cc1ccc([C@@H](C)CN2C(=O)[C@H]3CCCCN3C2=O)cc1	170068358	PSYPEWGXJNUCAY-DZGCQCFKSA-N	286.375	2.915	0	50	CFAA	
Cc1ccc(Cl)c(OCc2nc(N(C)C)no2)c1	170678491	OULHJSHJEZWWNL-UHFFFAOYSA-N	267.716	2.676	0	50	CFAA	
CCc1nnc(N2CCC[C@H]2c2ccccc2OC)n1C	685490438	QIDQYBRKGFMHLY-ZDUSSCGKSA-N	286.379	2.728	0	50	CFAA	
CCc1cc(O)ccc1NC(=O)c1scnc1C	191053190	RGJUWENALXANLK-UHFFFAOYSA-N	262.334	2.972	0	50	CFAA	
C[C@H]1C[C@@H](NCc2nnc3n2CCCC3)CC(C)(C)C1	193851875	WCPNMGJYVFLHGW-QWHCGFSZSA-N	276.428	2.919	0	50	CFAA	
Cc1nc([C@](C)(NCc2scnc2C)C2CC2)no1	579802576	ACIJHNWNAZGUHX-CYBMUJFWSA-N	278.381	2.558	0	50	CFAA	
C[C@H]1CCN(C(=O)c2ccn(C)n2)c2ccccc2S1	584906661	ZCWZCOZFZGLNTE-NSHDSACASA-N	287.388	2.951	0	50	CFAA	
CCc1ccc(CN(C)C(=O)c2cncc(Cl)c2)nc1	1857694821	YATNKXHMLPKKNR-UHFFFAOYSA-N	289.766	2.965	0	50	CFAA	
CCc1nnc(NC(=O)/C=C/c2ccc(C)o2)s1	473967	LJIHFLVBTOLBOX-VOTSOKGWSA-N	263.322	2.654	0	50	CFAA	
Cc1cc(C)cc(NC(=O)c2cn(C(C)(C)C)nn2)c1	242305045	YUHBXDMJXGXTNZ-UHFFFAOYSA-N	272.352	2.902	0	50	CFAA	
CCCCCOc1ccc([C@H](N)C(=O)OCC)cc1	22204445	DYDIHMOEMLXAKX-AWEZNQCLSA-N	265.353	2.819	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)NCc1cncc(Br)c1	30677712	VZPOHASZICQBDX-UHFFFAOYSA-N	287.157	2.869	0	50	CFAA	in-vitro
CC[C@H]1C[C@@H](O)CCN1C(=O)CCCOc1ccccc1	1772707015	VVBLSPRYCCNEPS-GJZGRUSLSA-N	291.391	2.608	0	50	CFAA	
CCn1nc(CC(C)C)cc1C(=O)N1C[C@H]2C[C@]2(C)C1	1772806115	UAUINYTUVZGFDO-MLGOLLRUSA-N	275.396	2.584	0	50	CFAA	
CCCc1cc(C(=O)OC)c(NC(=O)OC)s1	13327196	XROGAHPDLSTLPE-UHFFFAOYSA-N	257.311	2.666	0	50	CFAA	
C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccsc1)C1CCOCC1	1857533006	XIKHQTYXUMFIRB-GDLCADMTSA-N	279.405	2.783	0	50	CFAA	
C[C@@H]1CC(NC(=O)NCCC[C@H]2CCCCO2)C[C@@H](C)O1	221826765	DPJXJALRLTTZLT-UMVBOHGHSA-N	298.427	2.591	0	50	CFAA	
CN(C(=O)c1cccnc1-n1cccn1)C1CCCCC1	122902907	VTDBDJIXWYPIPK-UHFFFAOYSA-N	284.363	2.672	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1F	952881770	MULVBJAQKSEMMN-UHFFFAOYSA-N	296.323	2.800	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)C[C@@H]1CCCC(F)(F)C1	1875290330	SXZRVZZUQUGJJO-WDEREUQCSA-N	289.322	2.668	0	50	CFAA	
Cc1ocnc1CNCc1nc2c(s1)C[C@@H](C)CC2	1875284854	QHCDTCYHAZZWCC-VIFPVBQESA-N	277.393	2.854	0	50	CFAA	
Cc1cc(C(F)(F)F)c(NCc2nc(C)c(C)[nH]2)nn1	1772118991	LEOBKOHALRQQHN-UHFFFAOYSA-N	285.273	2.756	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C12CCCC2	1775956595	PIRUQNFDHSMATK-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
Cc1nc(C(C)C)oc1C(=O)N[C@@H]1CCCC2(C1)N=N2	1775997685	JQZXMMIKIZWPJO-SNVBAGLBSA-N	276.340	2.941	0	50	CFAA	
C[C@H](CC(=O)N1CCCc2c1ccnc2N(C)C)C1CC1	1775999002	NSUNPOAPEXLSIW-GFCCVEGCSA-N	287.407	2.863	0	50	CFAA	
COCc1ccc(CNc2ncc(Cl)cn2)cc1	301499920	WNASOPMEIPHTLP-UHFFFAOYSA-N	263.728	2.889	0	50	CFAA	
CC(C)[C@@]1(C(=O)O)C[C@@H]1C(=O)Nc1cncc2ccccc12	899775941	PWVKTQTUJOCVJF-DYVFJYSZSA-N	298.342	2.920	0	50	CFAA	
O=C(Nc1ccccc1F)[C@@H]1COc2ccccc2O1	130425	IXTPJKCIPOZENB-AWEZNQCLSA-N	273.263	2.604	0	50	CFAA	
COc1ccc([C@@H](O)c2nc3ccccc3n2C)cc1	184077	MWHISWOUDVYDRH-OAHLLOKOSA-N	268.316	2.664	0	50	CFAA	
Cc1ccc(OCCn2c(=O)n(C)c3ccccc32)cc1	233356	ZIOJZNPALRFCTD-UHFFFAOYSA-N	282.343	2.727	0	50	CFAA	
COc1ccc(OC(=O)COc2ccc(C)cc2)cc1	580399	LMKUXAOGDUSSHD-UHFFFAOYSA-N	272.300	2.988	0	50	CFAA	
Cc1cccc(OCCSc2cc(C)nc(N)n2)c1	2813806	VWPMREOEMAVBFE-UHFFFAOYSA-N	275.377	2.847	0	50	CFAA	
COc1ccc(CNCCc2ccc3c(c2)OCO3)cc1	2899468	HHRHPGKHCDEDDE-UHFFFAOYSA-N	285.343	2.756	0	50	CFAA	
c1ccc(OCCCn2nnc3ccccc32)cc1	4487652	QWMFJZYUTDUCCF-UHFFFAOYSA-N	253.305	2.900	0	50	CFAA	
CC1=CC[C@@H]2C(=O)N(c3cc(C)ccc3O)C(=O)[C@@H]2C1	100396929	VWYSZSOCMKAVEZ-NWDGAFQWSA-N	271.316	2.546	0	50	CFAA	
Cc1cc(=O)c2c(C)nc(-c3ccccc3)nc2[nH]1	8575348	YMMDBLBZMTULKE-UHFFFAOYSA-N	251.289	2.602	0	50	CFAA	
COc1cc(SC)ccc1C(=O)Nc1nnc(C)s1	8994281	FIWYZVLPOYTEMC-UHFFFAOYSA-N	295.389	2.829	0	50	CFAA	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(C)c1	10453498	WBCFPPWDOFCQMO-MRXNPFEDSA-N	297.354	2.509	0	50	CFAA	
C[C@H](NC(=O)c1ccc2c(c1)OCO2)[C@H]1C[C@H]2CC[C@H]1C2	101706742	SFQKGCQPVVJJGO-ZJQBRPOHSA-N	287.359	2.970	0	50	CFAA	
CCn1cc(C(=O)N2CCC[C@H]2COc2ccccc2)cn1	114385856	VRFMYFGREIEICZ-HNNXBMFYSA-N	299.374	2.587	0	50	CFAA	
N=C1c2ccccc2CN1CC(=O)c1ccccc1	100668071	GMXDICRNXLEYQM-UHFFFAOYSA-N	250.301	2.710	0	50	CFAA	
Cc1ccc(CN[C@@H](C)c2ccncc2Cl)c(=O)n1C	421854544	LRGPBGZOGCGMAS-NSHDSACASA-N	291.782	2.593	0	50	CFAA	
Cc1ccc([C@@H]2CC(=O)Nc3[nH]nc(C)c32)cc1C	67614280	IAKPYUZEFYBGBU-LBPRGKRZSA-N	255.321	2.809	0	50	CFAA	
Cc1cc(C)n(C[C@H]2CCCN2C[C@H]2CCCCO2)n1	247948419	XLPWOSSELCAHRP-HZPDHXFCSA-N	277.412	2.533	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1F	32585736	XTAPKESSTWWSKW-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CCc1nc(C)c([C@H]2CC(=O)Nc3cc(O)c(C)cc32)[nH]1	65492667	KGNPFBRGZPJGKT-NSHDSACASA-N	285.347	2.769	0	50	CFAA	
COC(=O)[C@@H](CC(C)C)N(C)C(=O)c1ccoc1C1CC1	356131232	LRZLUNMVUJWJOQ-CYBMUJFWSA-N	293.363	2.817	0	50	CFAA	
CC(C)c1ocnc1C(=O)NCCN1CCc2ccccc21	215273866	QYOITGIVJQPRHC-UHFFFAOYSA-N	299.374	2.591	0	50	CFAA	
CN(C(=O)[C@H]1CC1(C)C)c1nc2ccccc2n1C	120115907	BKSUINGYKYONMY-SNVBAGLBSA-N	257.337	2.582	0	50	CFAA	
Cc1cc(N(C)C[C@H]2CCCCO2)n2nc(C)c(C)c2n1	72424606	OVOVISVLTSRVLG-CQSZACIVSA-N	288.395	2.660	0	50	CFAA	
CCC[C@@H]1C[C@H]1C(=O)NCc1ncc(CC)s1	360331499	DKNSCCAHAAZNQU-MWLCHTKSSA-N	252.383	2.758	0	50	CFAA	
O[C@H]1CCN(c2ccnc3cc(C(F)(F)F)ccc23)C1	124627302	UKFVKHRHIBCZJP-JTQLQIEISA-N	282.265	2.825	0	50	CFAA	
CC1(C)C(CNC(=O)COc2ccccc2O)C1(C)C	331409681	CIKNTODJPPWWFR-UHFFFAOYSA-N	277.364	2.569	0	50	CFAA	
C[C@@H]1CC[C@@H](C)N1c1ccc(S(C)(=O)=O)cc1F	336506473	GFECNOVQFKJBAP-NXEZZACHSA-N	271.357	2.606	0	50	CFAA	
CCc1cc(CN(C)Cc2cnn(C(C)C)c2)on1	215423016	FJLSGBPQLNEOEY-UHFFFAOYSA-N	262.357	2.646	0	50	CFAA	
C[C@H](c1cncs1)N(C)Cc1cn(-c2ccccc2)nn1	72169852	XOLMPPSWNASJNF-GFCCVEGCSA-N	299.403	2.917	0	50	CFAA	
N=C(O)CC1(CNC(=O)N2CCC[C@@H](C3CC3)C2)CC1	333534144	MSEGHLGEKWFNAV-GFCCVEGCSA-N	279.384	2.524	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)/C=C/CN(C)CC(F)(F)F)C1	492839467	NBQJEFBFQWCHIW-AHWSKYQCSA-N	292.345	2.541	0	50	CFAA	
CSCC(=O)N1CCC[C@H](COc2ccc(C)cc2)C1	77458346	HTQXQVMVLRXZGE-AWEZNQCLSA-N	293.432	2.975	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(C(=O)NCC(C)C)o1	426393111	ZHCBFPKWHNTXBK-UHFFFAOYSA-N	261.325	2.672	0	50	CFAA	
CCc1nc(NCCCN(C)C)c2cc(C)sc2n1	41090648	CELNUFNYAFWBIK-UHFFFAOYSA-N	278.425	2.926	0	50	CFAA	
O=Cc1c[nH]c2c(I)cccc12	86032138	WHGDHUAKWNEPJU-UHFFFAOYSA-N	271.057	2.585	0	50	CFAA	
CN(C(=O)c1cn[nH]c1)[C@H]1C[C@H](Oc2ccccc2)C1(C)C	288224875	PNWGBUPURUOUER-GJZGRUSLSA-N	299.374	2.728	0	50	CFAA	
Cc1ccc([C@H](CNC(=O)c2ccn(C)c2C)N(C)C)cc1	195147573	HKQXFHVYACOMCU-KRWDZBQOSA-N	299.418	2.675	0	50	CFAA	
c1ccc2c(c1)C[C@@H](CN1CCSCC1)CCO2	95504104	PRYJHNFKRSUKFO-ZDUSSCGKSA-N	263.406	2.677	0	50	CFAA	
CC[C@@H](C(=O)N(CC)Cc1ccc(C)o1)n1cccn1	91493425	ZQCOXNBIGAIVTB-AWEZNQCLSA-N	275.352	2.784	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN(c2cc(N)ncn2)C1	95509484	LECFTGQOJNXTBV-CYBMUJFWSA-N	268.364	2.751	0	50	CFAA	
CC[C@H](C)c1ccccc1OCc1nc(C)nn1CCO	96151051	QCMUJMDVOBOUKP-LBPRGKRZSA-N	289.379	2.671	0	50	CFAA	
CC(C)c1ccc(C(=O)N2CCCCCCC2)c(=O)[nH]1	97679736	OZKRQSFSQJSMER-UHFFFAOYSA-N	276.380	2.905	0	50	CFAA	
C=Cc1ccc(NC(=O)N2CCCC[C@@H]2CC(N)=O)cc1	96137315	QKJIEOGWAVVERA-CQSZACIVSA-N	287.363	2.591	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(C(=O)Cc1ccc(Cl)cc1)CC2	248097358	YUEPVALGQDYGOP-GJZGRUSLSA-N	292.810	2.578	0	50	CFAA	
CCc1ocnc1C(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1	351733662	BQELJTJKOHWPOU-UHFFFAOYSA-N	297.318	2.583	0	50	CFAA	
CC[C@@H](NC(=O)N1CCCCCCC1)c1ncnn1CC	534666303	LPBYUZJCCANYPR-CYBMUJFWSA-N	293.415	2.725	0	50	CFAA	
CCCCS(=O)(=O)N[C@@H](CC)c1ncccc1C	534671591	GXGLZVDFFLRZKE-LBPRGKRZSA-N	270.398	2.561	0	50	CFAA	
CC(C)(CN1CCCC1)CN1CCC[C@@H](C(C)(C)O)C1	821259990	CVRTVFIJIXBROK-OAHLLOKOSA-N	282.472	2.591	0	50	CFAA	
Fc1cnc(Oc2ccc(-c3nn[nH]n3)cc2)c(Cl)c1	725325723	AZJVTNUKMRPDIL-UHFFFAOYSA-N	291.673	2.847	0	50	CFAA	
Cc1nc(-c2cccn2C2CC2)n(-c2ccncc2)n1	825292045	MEKHMLZEFHEFCU-UHFFFAOYSA-N	265.320	2.774	0	50	CFAA	
Cc1nc([C@H](C)NC2CSCCSC2)cs1	584886530	CLVWHTCPNNYRRV-QMMMGPOBSA-N	274.480	2.951	0	50	CFAA	
CCc1c(C)sc2nc(-c3cn[nH]c3)nc(O)c12	585137325	SHGOYGWFRXOXHU-UHFFFAOYSA-N	260.322	2.658	0	50	CFAA	
CCc1ncc2c(n1)CN(C(=O)c1cccc(OC)c1C)C2	67642263	KGTVFDMSAAZJEF-UHFFFAOYSA-N	297.358	2.512	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1cc(=O)c2ccccc2o1	952986836	GOIKBAWHBWEHCP-LLVKDONJSA-N	269.300	2.584	0	50	CFAA	
C/C=C/CC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1	1565516038	SNPWIHDBLBEYLU-WBXGCANISA-N	286.419	2.817	0	50	CFAA	
CC(C)[C@H](O)CC(=O)N1CCCC[C@H]1c1nccs1	269685465	MFMGTFSSNVFJPE-NWDGAFQWSA-N	282.409	2.604	0	50	CFAA	
Cc1cnc(NC[C@@H](C)c2c(C)noc2C)nc1C	270780205	ONNSOELLGDMION-SECBINFHSA-N	260.341	2.914	0	50	CFAA	
CC(=O)CCC(=O)N[C@@H]1CCSc2c(F)cccc21	186439013	GRWSCABAAMSQJJ-GFCCVEGCSA-N	281.352	2.848	0	50	CFAA	
Cc1nn(C[C@@H](O)c2cc(F)ccc2F)c(C)c1C	170089540	RTCWEBSNMHBQHA-CQSZACIVSA-N	266.291	2.820	0	50	CFAA	
CNC(=O)c1cc(-c2cccc(C(=O)O)c2)ccc1C	563207659	NIAGRMLOAGDXCR-UHFFFAOYSA-N	269.300	2.720	0	50	CFAA	
COc1ccc(C[C@H](C)NC[C@@H]2CCc3nccn3C2)cc1	583623134	OUJGRILZOGLULO-HOCLYGCPSA-N	299.418	2.675	0	50	CFAA	
CC(C)(C)[C@H]1CCC[C@@H]1Nc1cncc(-n2cncn2)n1	585087255	PGYUYDBHZFAKLZ-RYUDHWBXSA-N	286.383	2.684	0	50	CFAA	
CC(C)[C@H]1CN([C@H](C)c2ccc(F)nc2)CCO1	585133528	KYQHLZUHCDUAQJ-DGCLKSJQSA-N	252.333	2.639	0	50	CFAA	
CC1(C)CC(NC(=O)[C@@]2(C)C[C@@H](N)CCO2)CC(C)(C)C1	1616036063	GOOOXCVPJHOQLI-YVEFUNNKSA-N	296.455	2.604	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(CCCc2ccccc2)C1	243697	DJXVUKSGMPSAOZ-INIZCTEOSA-N	275.392	2.894	0	50	CFAA	
CC/C(C)=C/CCN1CCC[C@@H](CCC(N)=O)C1	1529187321	RODAMYZNBJCJFQ-BLXFFLACSA-N	252.402	2.710	0	50	CFAA	
CNC(=O)[C@@H](C)n1ccnc1-c1ccccc1Cl	1875240564	BUPPESNKJJSWPN-SECBINFHSA-N	263.728	2.511	0	50	CFAA	
C[C@H]1CCc2c(C(=O)NC[C@@H]3CCCO3)csc2C1	3957841	LQZGMRGFJWOXAT-QWRGUYRKSA-N	279.405	2.782	0	50	CFAA	
CCO[C@H]1C[C@H](NCc2ccno2)C12CCCCC2	231880572	CQBGIHRBXMSRDT-KBPBESRZSA-N	264.369	2.892	0	50	CFAA	
CN(C)CCNC(=S)Nc1cccc2ccccc12	5041200	DYMXQAIFEHZBBO-UHFFFAOYSA-N	273.405	2.688	0	50	CFAA	
O=C1C[C@@H](NCc2ccoc2)CN1CCCc1ccccc1	12430602	XHCUIYCSWVCADP-QGZVFWFLSA-N	298.386	2.603	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c(OC)c1	16042996	HKAXPSOXPITRAT-BHYGNILZSA-N	291.391	2.660	0	50	CFAA	biogenic
CN(CC1CCN(Cc2ccco2)CC1)C1CCOCC1	19335601	MTLCWBLYMUQPMJ-UHFFFAOYSA-N	292.423	2.602	0	50	CFAA	
Nc1ccc(C(F)(F)F)c(I)c1	169798182	PYSOXGITBVGUIG-UHFFFAOYSA-N	287.022	2.892	0	50	CFAA	
FC1(F)CCN(c2cc(C(F)(F)F)ccn2)C1	169725709	RGQGSMYCBFXVJL-UHFFFAOYSA-N	252.186	2.946	0	50	CFAA	
C[C@@H](c1cccnc1)n1ccnc1-c1ccncc1	1875247459	WGLMPUVGQORDLH-LBPRGKRZSA-N	250.305	2.949	0	50	CFAA	
C[C@@H](O)c1nc2ccc(-c3cccc(CC(=O)O)c3)cc2[nH]1	1875247853	QWOYTTGDKDFCIY-SNVBAGLBSA-N	296.326	2.910	0	50	CFAA	
Cc1cc(O)nc(C(=O)N2CCc3c(C)cc(C)cc3C2)c1	408052885	MRELUVSJBAFSAA-UHFFFAOYSA-N	296.370	2.911	0	50	CFAA	
CC(C)n1ncc2c(C(=O)O)cc(-c3ccco3)nc21	8324082	LVECVVOZMOWPNV-UHFFFAOYSA-N	271.276	2.970	0	50	CFAA	in-vitro
OCCN(Cc1ccccc1)Cc1cccc(F)c1	278852	VLXQNFHVIMKNHX-UHFFFAOYSA-N	259.324	2.820	0	50	CFAA	
COC1(c2nc(-c3ccc(CC(C)C)nc3O)no2)CC1	904227007	BODWVBLPMPTSAE-UHFFFAOYSA-N	289.335	2.671	0	50	CFAA	
CO[C@@]1(C)C[C@H]1NC(=O)c1c[nH]cc1Cc1ccccc1	826583036	TZSLHEQZAUMCHW-WBVHZDCISA-N	284.359	2.513	0	50	CFAA	
C[C@H](O)CCCN[C@@H](c1ccc(O)cc1)c1cccnc1	1875273847	WCBHJEYDHMMRDL-GUYCJALGSA-N	286.375	2.627	0	50	CFAA	
C[C@@H](NCCC[S@@](C)=O)c1nccc2ccccc12	1183939655	NIORNSQDLMHFAF-CWTRNNRKSA-N	276.405	2.654	0	50	CFAA	
CN(Cc1cccc2cccnc12)Cc1nccn1C	153309129	JFPFSXHWZFYPFT-UHFFFAOYSA-N	266.348	2.600	0	50	CFAA	
CC(C)(C)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1	45400	NARZPMAXECVQOM-UHFFFAOYSA-N	289.253	2.836	0	50	CFAA	
COc1cccc(NC(=O)c2ccc(OC)cc2OC)c1	299108	GHLMBNWROKAAML-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
CC(C)N1CCN(C(=O)c2cccc(Cl)c2)CC1	314053	UJJGVQLSQHGWHS-UHFFFAOYSA-N	266.772	2.506	0	50	CFAA	
COc1ccc(C(=O)Nc2c(C)cccc2C(=O)O)cc1	389996	RXTASMYDZHZLNO-UHFFFAOYSA-N	285.299	2.954	0	50	CFAA	
CC[C@@H](C)NC(=O)C1(c2ccc(OC)cc2)CCOCC1	608835	NWUJAAOWKFLBDB-CYBMUJFWSA-N	291.391	2.658	0	50	CFAA	
CC(C)C[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	3199779	MKRFXFYXNSJWRC-UONOGXRCSA-N	272.348	2.854	0	50	CFAA	
CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(Cl)c2C1	4351222	PVJWSALSWFDIMS-UHFFFAOYSA-N	292.809	2.960	0	50	CFAA	in-vitro
Cc1ccnc(C[C@H](C)N(C)c2ncnc3oc(C)nc23)c1	55387378	XUJRBTVUIXLTFI-NSHDSACASA-N	297.362	2.697	0	50	CFAA	
Clc1ccnc(Cl)c1I	22005269	OKXJLNYZTJLVJZ-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	in-vitro
Cc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1	65731500	VOBKFIMIIKWZAV-CQSZACIVSA-N	276.380	2.876	0	50	CFAA	
CC(C)Cc1n[nH]c(-c2scc3c2OCCO3)n1	67895036	NIOHVZFWXRQTKS-UHFFFAOYSA-N	265.338	2.503	0	50	CFAA	
CC(=O)Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1	22205278	SIRNCHDJBUDNPN-UHFFFAOYSA-N	279.299	2.549	0	50	CFAA	
O=C(NCc1ccoc1)c1ccc([C@@H]2CCCN2)s1	20501010	LTFZSDYRQDBZSP-NSHDSACASA-N	276.361	2.696	0	50	CFAA	
Cc1cc2c(c(-c3ccc(C)nc3C)c1)O[C@@H](CN)C2	67842202	PMHKIGMZWZJHPV-CQSZACIVSA-N	268.360	2.936	0	50	CFAA	
CC(C)(C)c1ccc(-n2c(C3CC3)n[nH]c2=O)cc1	65459117	XUSGWFLCVNMNOK-UHFFFAOYSA-N	257.337	2.736	0	50	CFAA	
CC(C)(c1nc([C@H]2CCOC2)no1)c1cccs1	120325067	XOJHKWNCWAKUIW-VIFPVBQESA-N	264.350	2.961	0	50	CFAA	
O=C(c1ccccc1)N1CCCc2cccc(O)c21	34514732	IFZAFNYGYRBXAR-UHFFFAOYSA-N	253.301	2.985	0	50	CFAA	
COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)c1ccccc1	230143862	WZHQRLBJXJFJMC-CFVMTHIKSA-N	289.375	2.638	0	50	CFAA	
C[C@H](O)CN(Cc1ccc(Cl)cc1Cl)C[C@H](C)O	757398	BNUNIMZITWKVNR-UWVGGRQHSA-N	292.206	2.557	0	50	CFAA	
Cc1ccsc1[C@@H](CO)NC[C@@H](O)C1CCCCC1	355260091	AFKSHEXAYSMIPF-ZIAGYGMSSA-N	283.437	2.621	0	50	CFAA	
CSc1nc(C)cc(N2CCC(c3ncc[nH]3)CC2)n1	72476119	NFLPELAMDZCUEA-UHFFFAOYSA-N	289.408	2.614	0	50	CFAA	
COc1ccnc(N2CCC[C@@H]2C[C@H](O)c2ccccc2)n1	253428960	QAERRLFDWGKUSM-CABCVRRESA-N	299.374	2.578	0	50	CFAA	
CCN1C[C@@H](C)N(Cc2cccc(NC(C)=O)c2)[C@H](C)C1	253427220	DOWHGKVTUDNDCO-ZIAGYGMSSA-N	289.423	2.560	0	50	CFAA	
CCc1nc(N[C@@H](C)CCc2ccco2)c2cnn(C)c2n1	72148836	WXMTUEXSLGZKIG-NSHDSACASA-N	299.378	2.952	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(c2noc(-c3ccccc3)n2)C1	77358720	YPJZTXGINQNKNE-CYBMUJFWSA-N	298.390	2.800	0	50	CFAA	
CC(C)(C)c1cc(Cn2cnc3sccc3c2=O)no1	282939352	HHFNTVCYSPAKAU-UHFFFAOYSA-N	289.360	2.792	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2cc(C(C)C)on2)C1	82098653	PYIWCIWQKALFGO-GFCCVEGCSA-N	280.368	2.829	0	50	CFAA	
CCOc1ccc(CN2CCCC[C@H]2C(=O)O)cc1F	263429366	RPEMMKVUADJHBE-ZDUSSCGKSA-N	281.327	2.664	0	50	CFAA	
C[C@H](NCc1ccccc1CN1CCC(O)CC1)C1CC1	177603252	HDUZKTROGXQAMC-AWEZNQCLSA-N	288.435	2.531	0	50	CFAA	
c1ccc2c(c1)CC(Nc1cc([C@@H]3CCOC3)ncn1)C2	426515767	RWVJJDMSOHGCHT-CQSZACIVSA-N	281.359	2.560	0	50	CFAA	
Cc1nnc(CN(C)C/C=C/c2ccc(F)cc2)o1	97610277	GUMTUYYEIMVTTG-ONEGZZNKSA-N	261.300	2.662	0	50	CFAA	
CCc1cnc(N2CCC(CCn3cccn3)CC2)nc1	95362680	AYSPPLZYIUZODO-UHFFFAOYSA-N	285.395	2.542	0	50	CFAA	
CCC1(NC(=O)[C@@H](c2cccc(C)c2)N(C)C)CC1	95384886	WTPJEFCVKGSEQO-CQSZACIVSA-N	260.381	2.657	0	50	CFAA	
COc1ccc(-c2cc(C(=O)N3CCCCC3)ccn2)cn1	97698699	XPEBGQNGGCFWCZ-UHFFFAOYSA-N	297.358	2.778	0	50	CFAA	
CC[C@@H](O)Cn1nc(CC2CC2)nc1-c1cc(C)oc1C	95518944	INUJWQDLXRNOTO-CYBMUJFWSA-N	289.379	2.878	0	50	CFAA	
O=C(c1cccnc1-c1cccc2c1OCC2)N1CCCC1	97413274	XWJHINUTASYQOY-UHFFFAOYSA-N	294.354	2.920	0	50	CFAA	
CCOC(=O)c1cccc(Oc2ncccc2CN)c1	601014828	WELNYQGOORMZAP-UHFFFAOYSA-N	272.304	2.509	0	50	CFAA	
Cc1nc(N)sc1C(=O)N[C@H](c1cccnc1)C(C)C	252479926	BQBOQSZNXBCQTL-NSHDSACASA-N	290.392	2.556	0	50	CFAA	
O=C(c1ccc2nccn2c1)N1CCC[C@@H]1c1nccs1	252481641	CPVIBBCISAWIAV-GFCCVEGCSA-N	298.371	2.768	0	50	CFAA	
Cc1ccccc1OCCC(=O)NCC[C@@H]1CCCOC1	534654503	HHIBGNLFWJZAKW-HNNXBMFYSA-N	291.391	2.697	0	50	CFAA	
CC[C@@H]1CCCC[C@H]1OCC(=O)Nc1ncccc1O	185135378	NXMKOBHTIYYNRV-DGCLKSJQSA-N	278.352	2.711	0	50	CFAA	
Clc1cccc(Cc2nc(CN3CCCC3)n[nH]2)c1	670465148	UQFRZOWHBZIKIB-UHFFFAOYSA-N	276.771	2.645	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H](CC(=O)O)CSC1(C)C	958528388	OBPIXSJLRGKHAS-MRVPVSSYSA-N	275.370	2.550	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1C(=O)N(C)c1nc2ccccc2o1	276936214	ABODQANUTIGINQ-WCQYABFASA-N	288.347	2.996	0	50	CFAA	
Cc1cc(-c2noc([C@@H]3CCc4cn[nH]c4C3)n2)c(C)o1	277925598	JTAXAVXBOWASIV-SNVBAGLBSA-N	284.319	2.942	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccco1	188805680	OIGRPOKRTFRCBE-WOPDTQHZSA-N	269.366	2.621	0	50	CFAA	
CCCCO[C@@H]1C[C@@H](NC(=O)c2snnc2C)C1(C)C	190551291	OETQDHAEUIPDDD-GHMZBOCLSA-N	297.424	2.560	0	50	CFAA	
CCn1ccnc1C(=O)Nc1cccc(-c2ccon2)c1	1652524231	FVHUTAGHHSTXQR-UHFFFAOYSA-N	282.303	2.810	0	50	CFAA	
Cc1ccc(/C=C/C(=O)NCc2ccncc2)cc1	341850	JFWOQIRQBBAWSU-VOTSOKGWSA-N	252.317	2.720	0	50	CFAA	
COc1ccc(-c2ccc(C(=O)Nc3nccn3C)o2)cc1	1529153441	BIHHVHCGWPAJMK-UHFFFAOYSA-N	297.314	2.941	0	50	CFAA	
Cn1nc(-c2ccsc2)cc1NC(=O)CCCF	614130392	PGYVJQZBFMMZTD-UHFFFAOYSA-N	267.329	2.837	0	50	CFAA	
COc1cccc(NC(=O)COc2ccc(F)cc2)c1	5866955	XDMMHCNLZSBGGU-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
CCC[C@H](C)C(=O)Nc1nc(CC(=O)OCC)cs1	5591495	JZXQTFLPKMIBJK-VIFPVBQESA-N	284.381	2.623	0	50	CFAA	
Cc1ccc(C(=O)NC2CCN(C(C)C)CC2)cc1	12947669	NDLWUYTVHYZWBI-UHFFFAOYSA-N	260.381	2.598	0	50	CFAA	
CCOC(=O)[C@@H](c1ccccc1)n1nnc2ccccc21	5326035	PZHMYSKFOGUUJL-OAHLLOKOSA-N	281.315	2.584	0	50	CFAA	
Cc1ccc(-c2n[nH]cc2CN2CCC[C@H]2CO)cc1C	12317666	RZNQXRKQXCDPRL-INIZCTEOSA-N	285.391	2.650	0	50	CFAA	
COc1ccc(NC(=O)NC2CCCC2)cc1OC	6731629	KIDFHNSIIYKUPZ-UHFFFAOYSA-N	264.325	2.768	0	50	CFAA	
CC(=O)c1ccc(C(=O)NCc2cccc(C)n2)s1	19112296	XLEXJZQLPKGVTR-UHFFFAOYSA-N	274.345	2.584	0	50	CFAA	
c1ccc2c(OCCCN3CCNCC3)cccc2c1	19728676	PWYIZLMBVBXHLC-UHFFFAOYSA-N	270.376	2.514	0	50	CFAA	
O=C1NCCC[C@H]1n1ccnc1-c1ccc2cccnc2c1	1857704031	ANHQGDRLFLEMAR-OAHLLOKOSA-N	292.342	2.549	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@@H](Nc3ccccc3)C2=O)cc1	100496418	RVFNOQRZECLLNS-OAHLLOKOSA-N	280.327	2.739	0	50	CFAA	aggregator
Cc1ccccc1CCC(=O)N[C@@H]1CC12CCOCC2	456218398	OFKGIQQNBQBBEE-OAHLLOKOSA-N	273.376	2.613	0	50	CFAA	
Cc1nc2ccc(NC(=O)c3ccc(F)c(C)c3)cn2n1	253421808	XZZRMRAWIIBFFZ-UHFFFAOYSA-N	284.294	2.738	0	50	CFAA	
Cc1cnn([C@@H]2CCCN(C(=O)c3occ(C)c3C)C2)c1	585081690	IBVZJZZGEMPDAQ-CQSZACIVSA-N	287.363	2.879	0	50	CFAA	
C[C@@](O)(CNC(=O)c1[nH]ccc1C1CC1)c1ccccc1	837420278	SQFLRTLXVDFXJV-QGZVFWFLSA-N	284.359	2.530	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N[C@H](CN)C2CCCC2)c1	235852796	YKSAQJUSXSGCGL-CQSZACIVSA-N	280.799	2.896	0	50	CFAA	
c1ccc([C@@H]2CCO[C@@H]2c2nnc3n2CCCC3)cc1	887282813	BQZMATWIHODQIH-ZFWWWQNUSA-N	269.348	2.860	0	50	CFAA	
O=C(Nc1ccns1)[C@@H](C[C@H]1CCCO1)C(F)(F)F	1774752748	KUUHPIINJNYHDX-HTQZYQBOSA-N	294.298	2.829	0	50	CFAA	
Cc1cc([C@H]2CCCN2CCc2ccccn2)no1	74085487	CUTYCVPDGOKIST-OAHLLOKOSA-N	257.337	2.758	0	50	CFAA	
COc1ccc(-c2noc(CN3CC[C@@H](C)C3)n2)cc1	263651956	BSBBESYMQJIKKR-LLVKDONJSA-N	273.336	2.587	0	50	CFAA	
CN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)c1ccoc1	174938138	RKTHXIPULPBSQI-INIZCTEOSA-N	298.386	2.874	0	50	CFAA	
CCC1(CC)Cc2ccccc2C(N2CCOCC2)=N1	39123	POHQUARTWZTGFE-UHFFFAOYSA-N	272.392	2.880	0	50	CFAA	
CCN(CC)CCOC(=O)c1ccc(-n2cccc2)cc1	4698203	ANJKZGQQNIAUNQ-UHFFFAOYSA-N	286.375	2.976	0	50	CFAA	
CC(=O)N1Cc2ccc(NCc3ncccc3F)cc2C1	2325854075	NIVLJIDRDMUHRE-UHFFFAOYSA-N	285.322	2.695	0	50	CFAA	
COc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1	209942	GCYXZDYDVKNFFP-RYUDHWBXSA-N	283.393	2.647	0	50	CFAA	
O=C(Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1	238560	VZWYPTQNFZBARL-UHFFFAOYSA-N	298.733	2.876	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2OC)cc1OC	299938	QLZIDCIZXPJKOS-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
CCN1CCC(NCc2cccc(Cl)c2)CC1	757602	QYBRNCPWJKAJCK-UHFFFAOYSA-N	252.789	2.914	0	50	CFAA	
COc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1	1443642	ZFYFHGPKWJKQSL-UHFFFAOYSA-N	270.284	2.697	0	50	CFAA	
COc1cc(F)ccc1-c1cc(OC)c(C)[nH]c1=N	2356161050	DHSXRMYAWRWRQX-UHFFFAOYSA-N	262.284	2.626	0	50	CFAA	
COc1cnn(-c2cccc(Cl)c2)c(=O)c1Cl	2875088	FBHXHSRAOHUFMI-UHFFFAOYSA-N	271.103	2.548	0	50	CFAA	
CC(C)(C)NC(=O)[C@@H]1CC(c2ccccc2Cl)=NO1	4504945	IYGAVXBMBXFNLS-LBPRGKRZSA-N	280.755	2.748	0	50	CFAA	
CCc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)s1	6732054	QCYSGNVJJIURMP-MWLCHTKSSA-N	253.367	2.608	0	50	CFAA	
Cc1nn(C)c(Cl)c1CNCc1cccs1	135048223	SSPHLVVVSDFDHC-UHFFFAOYSA-N	255.774	2.733	0	50	CFAA	
CCC(=O)c1ccc(OCCN2C[C@H](C)O[C@@H](C)C2)cc1	20652534	SWVGZKFTRCVHLX-KBPBESRZSA-N	291.391	2.767	0	50	CFAA	
O=C(N[C@@H]1CCCOC1)[C@@H]1CC[C@H]2CCCC[C@@H]2C1	245938965	SJSIVFIEVGQUOL-KBUPBQIOSA-N	265.397	2.888	0	50	CFAA	
CNC(=O)[C@@H](C)N(C)Cc1cccc(-c2ccco2)c1	65427050	XALJILWYUQJRCG-GFCCVEGCSA-N	272.348	2.513	0	50	CFAA	
CCOCCN1CCN(C/C=C/c2ccccc2)C[C@H]1C	247217754	QGSPMAVROBEOBD-PYUISTEWSA-N	288.435	2.742	0	50	CFAA	
Cc1cc2ccccc2n1CCNC(=O)C(=O)c1ccco1	67804530	GNUHYHXSBKKLOP-UHFFFAOYSA-N	296.326	2.542	0	50	CFAA	
CC(C)c1ccc(CC(=O)NC[C@@]2(C)CCN(C)C2)cc1	67770818	KITTXDODWHXNSW-GOSISDBHSA-N	288.435	2.811	0	50	CFAA	
Cc1nc(C2CCNCC2)cc(N2CCCCCC2)n1	67982009	UOAWGPYCKRYSKC-UHFFFAOYSA-N	274.412	2.632	0	50	CFAA	
COC(=O)c1cc(Br)cc(F)c1F	38537573	DKMZPQFQQSKBRL-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
COC(=O)c1ccc(Cl)cc1I	39212528	SPEFZJXZNVTFJX-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccco1)N1CCO[C@@H]2CCCC[C@@H]21	229535481	LBEYVJJJLGRGFX-SFDCQRBFSA-N	275.348	2.553	0	50	CFAA	
Cc1cc(N)n(-c2nc(C(C)(C)C)cc(C(F)(F)F)n2)n1	32919422	UZPWZMJWYMYKJW-UHFFFAOYSA-N	299.300	2.869	0	50	CFAA	
Cc1nc(NC(=O)c2nn[nH]c2-c2ccccc2)sc1C	188931547	DDTSSFMYNBBPSU-UHFFFAOYSA-N	299.359	2.797	0	50	CFAA	
Cc1cc(F)ccc1CN1CCCN(C(=O)C2CC2)CC1	121210189	PPEYEAACYPYLJI-UHFFFAOYSA-N	290.382	2.578	0	50	CFAA	
C=CC(=O)N1CCN=C(O)[C@@H]1c1c(F)cccc1Cl	328596826	ALUOYYGFZKYWNW-LBPRGKRZSA-N	282.702	2.505	0	50	CFAA	
c1cc(N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)c2c(c1)OCCO2	253370735	VGNFBMSHJRYNMJ-HFBAOOFYSA-N	287.359	2.827	0	50	CFAA	
CCCc1nc(C)c(CN2CC[C@H](CN(C)CC)C2)o1	428243455	IHFWYDXIVOIANQ-CQSZACIVSA-N	279.428	2.709	0	50	CFAA	
O=C(O)CCCCCCCCCCP(=O)(O)O	39337611	PPPBZNXJGBLLPM-UHFFFAOYSA-N	266.274	2.760	0	50	CFAA	
O=C(NCCCCc1ccccc1)[C@@H]1CCCCO1	215202293	QAYYNJRXNIISGR-HNNXBMFYSA-N	261.365	2.695	0	50	CFAA	
c1cc(-c2nc3nccc(-c4ccsc4)n3n2)ccn1	71385388	UFYBLGFHHHLFBK-UHFFFAOYSA-N	279.328	2.915	0	50	CFAA	
CC(=O)Nc1ccc([C@@H](CC(=O)O)N2CCCCC2)cc1	32918396	HGNUVDXYJCMQPX-OAHLLOKOSA-N	290.363	2.647	0	50	CFAA	
CCc1nccc(CN(C)Cc2nc3ccccc3n2C)n1	215854322	GCNNUAUYBVLWSE-UHFFFAOYSA-N	295.390	2.558	0	50	CFAA	
CC(C)(C)c1cnc(SCCn2cccn2)o1	129981916	CKAQODHLZULVQH-UHFFFAOYSA-N	251.355	2.961	0	50	CFAA	
CCc1cc2c(NCCOC)nc(C)nc2s1	40456220	YKMAVCCGOPBKLS-UHFFFAOYSA-N	251.355	2.620	0	50	CFAA	
CCCc1ncc(CNC(=O)N2CCC[C@@H](C)CC2)o1	334096471	SGKJARLWSKVCMB-GFCCVEGCSA-N	279.384	2.959	0	50	CFAA	
O=C(c1ccsc1)N1CCCN(C2CCCC2)CC1	131427417	IKOIUTUVZBYRBQ-UHFFFAOYSA-N	278.421	2.839	0	50	CFAA	
CC(C)(CNC(=O)c1[nH]ccc1C1CC1)C1(O)CCCC1	457857667	ZNIDJRCYLRNTTK-UHFFFAOYSA-N	290.407	2.953	0	50	CFAA	
COc1cccc(CNC(=O)CC[C@@H]2CCCCN2C)c1	95381376	IQMPXMGBHZKNFU-HNNXBMFYSA-N	290.407	2.576	0	50	CFAA	
CC(C)(C)n1ccc(-c2nc([C@H]3CCOC3)no2)c1	96152542	CWSXSQOJZANFOF-NSHDSACASA-N	261.325	2.797	0	50	CFAA	
O[C@H]1CCN(c2ccnc(-c3ccc(Cl)c(F)c3)n2)C1	97785575	NSWOGWRGJTWCIL-JTQLQIEISA-N	293.729	2.507	0	50	CFAA	
Cc1noc(C)c1Cn1c(C)cc(C(F)(F)F)cc1=O	95365672	DYIYHJJOJGADKG-UHFFFAOYSA-N	286.253	2.829	0	50	CFAA	
CNCCCC(=O)N1C[C@H](c2ccccc2C)C[C@@H]1C	237146361	NQAIEWPECYTLGM-LSDHHAIUSA-N	274.408	2.699	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCCCO2)cc1	498050813	FLOLSBFFDXNKJL-HZSPNIEDSA-N	262.305	2.780	0	50	CFAA	
Cc1ccc(N2CCC(NCCc3cnn(C)c3)CC2)cc1	584885807	HWQMXISLNGKPKV-UHFFFAOYSA-N	298.434	2.530	0	50	CFAA	
CC1(C)C[C@H](O)CCN(Cc2cc(C(C)(C)C)n[nH]2)C1	670439339	OJNYEOUHOSALLS-CYBMUJFWSA-N	279.428	2.690	0	50	CFAA	
Cc1[nH]nc(CCc2ncnn2CCc2ccccc2)c1C	952868805	GVUMRTXJTUCERV-UHFFFAOYSA-N	295.390	2.646	0	50	CFAA	
CCOC(=O)c1nc2ccccn2c1-c1ccncc1	203869165	UFFAHHSXXQVJMJ-UHFFFAOYSA-N	267.288	2.573	0	50	CFAA	
O=S(=O)(Nc1ccccc1)c1c[nH]c2ccccc12	204092345	IPNLXRFGSSWYJY-UHFFFAOYSA-N	272.329	2.969	0	50	CFAA	
CCc1cnccc1[C@@H](C)NC(=O)c1ccc(O)cc1O	408513944	ZQXGJCSUCVHUGB-SNVBAGLBSA-N	286.331	2.546	0	50	CFAA	
COc1ccccc1C[C@H](C)N[C@@H]1CCCC[C@H]1O	186789860	FXSGUWYUWGYXDI-NWANDNLSSA-N	263.381	2.519	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)CC(=O)Nc1cccc(F)c1	170594599	PFRFZHAGFICVMS-HNNXBMFYSA-N	294.370	2.655	0	50	CFAA	
CCc1ncc(C(=O)N[C@@H]2C[C@](C)(OC)C2(C)C)s1	170646597	DMCZNCBRWOXURK-YGRLFVJLSA-N	282.409	2.639	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)N(C)CC[C@H](C)O)s1	190069947	RPVHIWPMRPICRC-JTQLQIEISA-N	292.404	2.895	0	50	CFAA	
CCn1cc(CNc2nc(C)ccc2Br)cn1	585139106	YXNSPLIDODQVPA-UHFFFAOYSA-N	295.184	2.981	0	50	CFAA	
Cc1ccnc(NC(=O)[C@@H](C)Cc2cccc(F)c2)n1	194661593	AUCCAGQBOQOHDY-JTQLQIEISA-N	273.311	2.741	0	50	CFAA	
Cc1cnc([C@H](NCc2cnc(C)n2C)C2CC2)s1	565241858	JAWNKONTUSWQKZ-CYBMUJFWSA-N	276.409	2.734	0	50	CFAA	
CCn1nc(C)cc1C(=O)NCc1ccc2ncccc2c1	684251121	PMHXIXFEMUAHLB-UHFFFAOYSA-N	294.358	2.690	0	50	CFAA	
O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCCCC1	189455	HJZVFUFEBIDVIF-RMKNXTFCSA-N	292.379	2.726	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1	186245	AALCXOKJGJWGBH-MRVPVSSYSA-N	292.198	2.526	0	50	CFAA	
CCO[C@H](CC)C(=O)Nc1ccc(Cl)c(C(=O)O)c1	619595629	GMKBKCGTKVGUCV-LLVKDONJSA-N	285.727	2.792	0	50	CFAA	
CC(C)(C)c1n[nH]c(CNC(=O)CC(C)(C)C2CC2)n1	458024668	JVGVJFQUXXWPJA-UHFFFAOYSA-N	278.400	2.545	0	50	CFAA	
O[C@@H](COc1cccc2ccccc12)CN1CCCC1	4819739	DAUPQTWASFZPMJ-OAHLLOKOSA-N	271.360	2.675	0	50	CFAA	
Cc1ccc(-c2ccc([C@H]3CNC(=O)C3)cc2)cn1	1875243266	YXPNAJURIMYKHW-OAHLLOKOSA-N	252.317	2.661	0	50	CFAA	
COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O	5998597	LYISDADPVOHJBJ-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	endogenous,in-man
C[C@@]1(c2ccccc2)CCN(C(=O)c2cc3n(n2)CCC3)C1	336202837	XLLPUXXFOQZBIR-GOSISDBHSA-N	295.386	2.633	0	50	CFAA	
CCc1oc2ccccc2c1C(=O)N(C)CC1CC(O)C1	135400789	AUPLZBUACMFNFP-UHFFFAOYSA-N	287.359	2.838	0	50	CFAA	
O=C(OCC1CCC(F)(F)CC1)c1cccc(O)n1	837710856	FAOJVHJCENKCPJ-UHFFFAOYSA-N	271.263	2.770	0	50	CFAA	
CN(C)c1ccc(C(=O)N[C@H]2C[C@@H](O)c3ccccc32)cc1	857318404	ZUHAXGYLROATEZ-DLBZAZTESA-N	296.370	2.661	0	50	CFAA	
CC(C)c1ccccc1CNC(=O)C1(C)CC(N)C1	1875305732	ZSQMKUAJSZKXLC-UHFFFAOYSA-N	260.381	2.554	0	50	CFAA	
C[C@H](CCc1c(F)cccc1F)NC(=O)/C=C/CN(C)C	1875379708	VCSNJBAZSSGGGM-FZKGZDJFSA-N	296.361	2.520	0	50	CFAA	
COC[C@H](NCc1nn(C)cc1C)c1ccc(Cl)cc1	877871981	ZRAXNLKKYBBSQF-HNNXBMFYSA-N	293.798	2.859	0	50	CFAA	
Cc1cnccc1[C@@H](C)NCCc1c(C)noc1C	1776005480	JSKMERZZKRFCMF-LLVKDONJSA-N	259.353	2.888	0	50	CFAA	
CN(CCC(=O)O)[C@H]1CCC[C@@H]1Cc1ccccc1	1776002287	ZOMSFPZTMKGPCK-CABCVRRESA-N	261.365	2.804	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC[C@H](O)C1	32720029	JGPIKIVDVDOMBZ-RDVIWEACSA-N	277.408	2.576	0	50	CFAA	
Cc1cnc(CN2CCc3c(cccc3C(=O)O)C2)s1	394738236	VHLNEVTYXIIKGA-UHFFFAOYSA-N	288.372	2.708	0	50	CFAA	
CC1(C)OB(c2ccc3cc(C(=O)O)ccc3c2)OC1(C)C	381800149	SAPDKZKVOAHAJU-UHFFFAOYSA-N	298.147	2.837	0	50	CFAA	
C[C@@H](NC(=O)C1CC2(CC2)C1)c1ccc2n[nH]cc2c1	2325757376	YMLZWBAPXOMAFB-SNVBAGLBSA-N	269.348	2.930	0	50	CFAA	
O=C(Nc1cccc2nccn12)N[C@H]1CCC2(CC2)C1	2325799305	KDRXBHQYRYXLSN-NSHDSACASA-N	270.336	2.789	0	50	CFAA	
CN(C)[C@@H](CNCc1ccn(C2CC2)n1)c1ccsc1	2325808035	WIGVOTJEQWQXNT-HNNXBMFYSA-N	290.436	2.672	0	50	CFAA	
COc1ccccc1C(=O)Nc1cccc(C(=O)O)c1C	468405	RRTFPQZCVUETCO-UHFFFAOYSA-N	285.299	2.954	0	50	CFAA	
Cc1coc2cc3oc(=O)c(CC(=O)O)c(C)c3cc12	520364	GZTDMFIUPUXXTH-UHFFFAOYSA-N	272.256	2.783	0	50	CFAA	biogenic
O=C(NC(=O)c1ccc(Cl)cc1)NC1CCCC1	620716	IOIWXWXLMHBOJG-UHFFFAOYSA-N	266.728	2.722	0	50	CFAA	
CN(CCOC(=O)COc1ccc(Cl)cc1)C(C)(C)C	4679716	PYQIQTRQLZDGDB-UHFFFAOYSA-N	299.798	2.992	0	50	CFAA	
O=C(NCc1ccccc1F)c1ccc2c(c1)OCCO2	4749858	HVJHNSJQOKNDHU-UHFFFAOYSA-N	287.290	2.527	0	50	CFAA	
CCCCS(=O)(=O)Nc1ccc(C(=O)OC(C)C)cc1	6706543	HUTSOEHVZABESU-UHFFFAOYSA-N	299.392	2.794	0	50	CFAA	
Cc1nnc2c3ccccc3c(N3CCCCC3)nn12	6824056	RWGIFSYWUVQPLP-UHFFFAOYSA-N	267.336	2.576	0	50	CFAA	
CCn1c(S)nnc1COc1ccc(C)cc1C	6878241	IHVOEPKVEULQPJ-UHFFFAOYSA-N	263.366	2.783	0	50	CFAA	
CCCc1nc(CN(CC)Cc2nc3ccccc3[nH]2)no1	55359745	JQCSWMMPZVHSBU-UHFFFAOYSA-N	299.378	2.921	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(C(=O)c1ccc3c(c1)CCC=C3)CC2	341652218	KDTKPZYPPCCCQX-ROUUACIJSA-N	296.414	2.955	0	50	CFAA	
Cc1nn2c(C)c(-c3cc[nH]n3)nnc2c1-c1ccccc1	22606849	KPJPWAAROHWUDI-UHFFFAOYSA-N	290.330	2.798	0	50	CFAA	
CCCCNC(=O)N1CCN(Cc2ccccc2C)CC1	20582952	KFDZDUAOBVQDEQ-UHFFFAOYSA-N	289.423	2.622	0	50	CFAA	
c1ccc2c(c1)ncn2Cc1noc([C@H]2C[C@@H]2C2CC2)n1	349694938	SPGRNVAXXGOQQX-NEPJUHHUSA-N	280.331	2.981	0	50	CFAA	
C[C@@H](O)c1ccc(-n2nc(C(=O)O)c3ccccc32)cc1	67842505	GXXQYBKZVIZVME-SNVBAGLBSA-N	282.299	2.777	0	50	CFAA	
CC(C)c1cc(C2CCN(Cc3cccnc3N)CC2)n[nH]1	67974163	NVYRJWRWSYWITM-UHFFFAOYSA-N	299.422	2.890	0	50	CFAA	
Nc1c(-c2ccc(F)cc2)nnn1-c1ccccc1F	1430263	SERHVCXTIMCXBT-UHFFFAOYSA-N	272.258	2.795	0	50	CFAA	
COC(=O)[C@H]1CC12CCN(CCSC(C)(C)C)CC2	367257431	IIEIVWOXVRZTFL-GFCCVEGCSA-N	285.453	2.793	0	50	CFAA	
O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)CC2	35257796	KORSTLMDPYLBMR-UHFFFAOYSA-N	296.370	2.620	0	50	CFAA	
O=C(CCc1cccc(Cl)c1)OC[C@@H]1CCOC1	130073927	IPTJXXMNOCUAPB-GFCCVEGCSA-N	268.740	2.852	0	50	CFAA	
CC[C@@H](Cn1ccnc1)n1cnc2c(C)csc2c1=O	32592842	SECPAZJDVXFPGI-NSHDSACASA-N	288.376	2.614	0	50	CFAA	
c1nc(NC2CC2)cc(N[C@@H]2CCCC23CCOCC3)n1	334027956	ITJPENLLVJSAFO-CYBMUJFWSA-N	288.395	2.812	0	50	CFAA	
Cc1cn2c(CNC3CCSCC3)c(C)nc2s1	134414130	UYCGJPBCWPOBQU-UHFFFAOYSA-N	281.450	2.998	0	50	CFAA	
C[C@@H](Cc1cccnc1)NC(=O)N1CCCCCCC1	426439068	WIYHULSXPSTKFS-AWEZNQCLSA-N	275.396	2.988	0	50	CFAA	
Cc1nc2ncc(-c3ccc([C@@H](C)N(C)C)cc3)cn2n1	426517807	HOZXWSFIZPVPLR-LLVKDONJSA-N	281.363	2.722	0	50	CFAA	
Cc1nc(C(F)(F)F)ccc1NC(=O)NC1CC1	335927434	KFCRGQFUYXDZAZ-UHFFFAOYSA-N	259.231	2.693	0	50	CFAA	
Fc1ccccc1-c1cnc(COCc2ncc[nH]2)o1	180050681	QGEBVUJZYFCPBG-UHFFFAOYSA-N	273.267	2.921	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2cc(C)no2)C1	91794575	PUQGCJGTPQECNH-INIZCTEOSA-N	292.379	2.554	0	50	CFAA	
COc1ccc(C)nc1-c1ccccc1CN1CCOCC1	96131167	VJKMRANFXQPLFD-UHFFFAOYSA-N	298.386	2.898	0	50	CFAA	
Nc1ccc(F)c(I)c1Cl	238595955	BBSWHEGIFCFOQO-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	
Cn1ccnc1-c1cccc(NC(=O)NCC(F)(F)F)c1	375081117	OTHWUWJJUGJUIC-UHFFFAOYSA-N	298.268	2.771	0	50	CFAA	
CCc1nc(C)c(C(=O)NCCCc2nc(C)cs2)o1	299790320	ONKSLBAZSGVFEI-UHFFFAOYSA-N	293.392	2.673	0	50	CFAA	
CCc1nc(C)c(C(=O)Nc2cnn(C(C)C)c2)o1	645270376	FJGJLGIYUZPJDH-UHFFFAOYSA-N	262.313	2.575	0	50	CFAA	
CCc1nccn1C[C@@H](C)N(C)Cc1cc(C)cc(C)n1	584888429	LQQODAVKSSNJCH-OAHLLOKOSA-N	286.423	2.978	0	50	CFAA	
NC(=O)[C@@H]1CCC[C@H](N[C@@H]2CCC[C@H](C(F)(F)F)C2)C1	130011285	PAZDUNOFRLQDLK-NOOOWODRSA-N	292.345	2.741	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2c(OC)cccc12	675081352	AMWLYQFAPAYWGM-UHFFFAOYSA-N	265.696	2.612	0	50	CFAA	
COc1ccc(Cn2ncnc2C2CCCC2)cc1	670447665	UYSXPIFLBGDLGY-UHFFFAOYSA-N	257.337	2.993	0	50	CFAA	
C=C=CCNC(=O)C(C)(C)[C@@H]1CCC[C@H](C(F)(F)F)N1	1434012265	PSUZMGQMDXUUQP-WDEREUQCSA-N	290.329	2.543	0	50	CFAA	
O=C(Cc1cccc2ccccc12)NC[C@H]1CC[C@H](O)C1	170089981	QYHDDILYZNSORN-BBRMVZONSA-N	283.371	2.660	0	50	CFAA	
CCc1nc(CN(C2CCCC2)[C@H](C)CO)cs1	170607233	DTUSIRTVCUOTNJ-LLVKDONJSA-N	268.426	2.831	0	50	CFAA	
O=C(c1ccccn1)N(c1ccccc1)[C@H]1CCOC1	192084692	UJGIYPYUPKORJM-AWEZNQCLSA-N	268.316	2.517	0	50	CFAA	
O=C1NC2(CCCCC2)C(=O)N1c1cc(F)cc(F)c1	192413574	OQTGOERLNCYPED-UHFFFAOYSA-N	280.274	2.724	0	50	CFAA	
C[C@@H](NCc1ccnn1C1CCCC1)c1cn[nH]c1	562654486	SDOBPUBBOSOAFU-LLVKDONJSA-N	259.357	2.572	0	50	CFAA	
C[C@H](CCC(=O)NCc1cccc(CO)n1)c1ccccc1	580570292	UFEYZBZUYFHEIE-CQSZACIVSA-N	298.386	2.774	0	50	CFAA	
CCn1ccnc1SCc1csc2cncn12	1615615747	SGBVXQIYIIVSGY-UHFFFAOYSA-N	264.379	2.905	0	50	CFAA	
OCC[C@@H]1CCCN(c2cc(Cl)c3cccnc3n2)C1	1616038095	SZYBGQNAMRFSGC-NSHDSACASA-N	291.782	2.882	0	50	CFAA	
O=S(=O)(Nc1cccnc1)c1ccc(F)c(Cl)c1	465691	JXESIRLIUZMQCY-UHFFFAOYSA-N	286.715	2.675	0	50	CFAA	
CC(C)(C)OC(=O)c1csc(Br)n1	115715757	ZXROJHMHXVIMJL-UHFFFAOYSA-N	264.144	2.861	0	50	CFAA	
Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1Cl	235876606	GLWYUECRIZKLGT-GFCCVEGCSA-N	253.729	2.697	0	50	CFAA	
Cc1ncc(Cl)c(N(C)CC[C@@H](C)N2CCCC2)n1	1704327436	SSQMODBDWPVIRM-LLVKDONJSA-N	282.819	2.749	0	50	CFAA	
CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1OC	6701316	FJXBFWKIWQQEGY-UHFFFAOYSA-N	298.191	2.690	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)NCc1ccccc1	6701776	LIEDLYNZXVQNLY-UHFFFAOYSA-N	284.315	2.795	0	50	CFAA	
CCNc1ncnc2sc(C(=O)NCC(C)C)c(C)c12	15001487	UBWYSRJXAUXRQY-UHFFFAOYSA-N	292.408	2.817	0	50	CFAA	
Cc1nn(C)c(C)c1CN(C)CCc1n[nH]c2ccccc12	19300429	GWBCBGXRGMGJCS-UHFFFAOYSA-N	297.406	2.588	0	50	CFAA	
COc1ccc2c(c1)cc(C(=O)N[C@@H]1C=CCC1)n2C	1857685751	RWRUEWBZSPZMMT-GFCCVEGCSA-N	270.332	2.635	0	50	CFAA	
C[C@@]1(c2ccccc2)CCCN(CCCC(=O)O)C1	116402473	PBWGAEYTLDEGAN-MRXNPFEDSA-N	261.365	2.905	0	50	CFAA	
O[C@]1(CNCc2cnn(C3CCC3)c2)CCc2ccccc21	921930042	GWKDOZSHQHYMRC-SFHVURJKSA-N	297.402	2.532	0	50	CFAA	
C[C@H](N[C@H]1CCc2c[nH]nc2C1)c1ccc2c(c1)CCCO2	850440677	BLLXXVNRJKFPQZ-LRDDRELGSA-N	297.402	2.943	0	50	CFAA	
Cc1ncsc1CN[C@H](C)C1(Br)CC1	863984329	SUYQFWGTYFKURZ-MRVPVSSYSA-N	275.215	2.857	0	50	CFAA	
C=CC(=O)N(C[C@@H]1C[C@H]1c1ccccc1)c1ccn(C)n1	1875383598	AMBWTNXAWKTGIY-GJZGRUSLSA-N	281.359	2.743	0	50	CFAA	
O=C(NCCc1nccs1)c1c[nH]c2ccccc12	20201963	NKZMJAPORYGBOR-UHFFFAOYSA-N	271.345	2.597	0	50	CFAA	
Fc1ccccc1CNCc1nnc(C2CC2)s1	414556093	NGNDMPPGLGNGJJ-UHFFFAOYSA-N	263.341	2.844	0	50	CFAA	
CCc1ccc(C(=O)N=c2ccn(CCF)[nH]2)cc1Cl	2325781142	OSDDOEFIXUIKTG-UHFFFAOYSA-N	295.745	2.743	0	50	CFAA	
Cc1ncoc1CN[C@H](Cn1ccnc1)c1ccccc1	895706817	MNYVHNWIIWLMRR-OAHLLOKOSA-N	282.347	2.711	0	50	CFAA	
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)cc1	140778	IHZDKNZNPMFFSX-UHFFFAOYSA-N	276.506	2.902	0	50	CFAA	
O=S(=O)(NCc1ccc(F)cc1)c1ccc(Cl)cc1	326604	OLRRQEPAUAJFFL-UHFFFAOYSA-N	299.754	2.958	0	50	CFAA	
CCC[n+]1c(C)sc2c(OC)ccc(OC)c21	343707	STTGGIQUYSICRH-UHFFFAOYSA-N	252.359	2.924	0	50	CFAA	
C[C@@H](C(=O)c1ccccc1)n1cnc2ccccc2c1=O	387035	DMLGQLXIKNVUDD-LBPRGKRZSA-N	278.311	2.840	0	50	CFAA	
COc1cccc([C@H]2NC(=O)c3ccccc3N2)c1	410299	MHEBJZDWSJAQGY-CQSZACIVSA-N	254.289	2.549	0	50	CFAA	
COc1ccc(C(=O)NCCc2ccc(F)cc2)cc1	441160	YKTVIISJGJLARC-UHFFFAOYSA-N	273.307	2.807	0	50	CFAA	
CCCNS(=O)(=O)c1cc(Cl)ccc1Cl	1794265	XQMUVOJZSMOXTQ-UHFFFAOYSA-N	268.165	2.682	0	50	CFAA	
COc1ccc2c(c1)N(C(N)=S)C(C)(C)C=C2C	2496556	YXRRQUGOCIGJHP-UHFFFAOYSA-N	262.378	2.941	0	50	CFAA	
COC[C@@]12COC[C@@H]1CN(Cc1ccc(C(C)C)cc1)C2	2356169293	ORIYNRREIGFFFQ-ROUUACIJSA-N	289.419	2.905	0	50	CFAA	
O=C(Cn1ccc2ccccc21)Nc1nccs1	6897048	NJOGHEMVYRQSJX-UHFFFAOYSA-N	257.318	2.737	0	50	CFAA	
CCC(=O)N(CC)Cc1cc2cc(C)ccc2[nH]c1=O	9210650	NLZCKALBRFGIPN-UHFFFAOYSA-N	272.348	2.595	0	50	CFAA	
CCC(=O)Nc1cccc(NC(=O)c2ccncc2)c1	9230850	FYFJAJRPIFJIPG-UHFFFAOYSA-N	269.304	2.682	0	50	CFAA	
CC1(C)CNC(=O)c2nc([C@H]3C[C@H]4C=C[C@H]3C43CC3)[nH]c2C1	101901009	USFNKYCJEIAMIM-GRYCIOLGSA-N	297.402	2.792	0	50	CFAA	
CC1(CNC(=O)Nc2ccccc2C(F)(F)F)COC1	112713553	DHRSRPPEMOMGMC-UHFFFAOYSA-N	288.269	2.863	0	50	CFAA	
CCN1CCC[C@@H](CN2CCCN(C3CCCC3)CC2)C1	20999194	GDAJOKJEOCFCAI-QGZVFWFLSA-N	293.499	2.669	0	50	CFAA	
CSc1ncccc1C(=O)N[C@H](C)Cc1cccnc1	215048827	ATMSEVRSOTTYGI-LLVKDONJSA-N	287.388	2.560	0	50	CFAA	
Cc1cccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)c1	20271461	CMYPGNJEDGFJDQ-SFHVURJKSA-N	290.451	2.520	0	50	CFAA	
CN1CCC[C@H](NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)C1	248144314	RGBQDYQEZUMJJX-ZNMIVQPWSA-N	292.810	2.654	0	50	CFAA	
CC(=O)Nc1ccc(-n2ccc(C)n2)c2cccnc12	65506224	KKNLKSCXBOHONF-UHFFFAOYSA-N	266.304	2.687	0	50	CFAA	
CCOCc1cccc(NC(=O)CN2CCC(C)CC2)c1	137490966	OVFIBSAARUAAGQ-UHFFFAOYSA-N	290.407	2.894	0	50	CFAA	
Cc1ncccc1C(=O)NC(C)(C)c1nccs1	172270075	AEGGFUOYBDWXQF-UHFFFAOYSA-N	261.350	2.512	0	50	CFAA	
O=c1cc(-c2cc(O)cc(O)c2)oc2ccccc12	2562538	MCCZLKPPEPSZAU-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic
Cc1cc(C(F)F)nc(SCC(=O)NCC(C)C)n1	2789955	WQNUXHDSHJSFPM-UHFFFAOYSA-N	289.351	2.587	0	50	CFAA	
CC(C)(c1nc([C@@H]2CCOC2)no1)c1cccs1	120324971	XOJHKWNCWAKUIW-SECBINFHSA-N	264.350	2.961	0	50	CFAA	
COC(=O)c1[nH]c2ccc(F)cc2c1-n1cccc1	4343497	JBCTUDSFKUEEEY-UHFFFAOYSA-N	258.252	2.884	0	50	CFAA	
Fc1cccc(OCCN2CCO[C@H]3CCCC[C@H]32)c1	230065937	BLOYDQPNXRMDOQ-CVEARBPZSA-N	279.355	2.848	0	50	CFAA	
O=C1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1	35630107	FKYDNMYCXJKDIR-UHFFFAOYSA-N	252.697	2.806	0	50	CFAA	
CC(C)c1nccn1CCCn1nnc2ccccc21	71753381	ANAXGBNXKPYSNU-UHFFFAOYSA-N	269.352	2.842	0	50	CFAA	
Cc1cc(C)c(C)c(OCc2nc(N(C)C)no2)c1	330866101	VEDNRJMWYGNURL-UHFFFAOYSA-N	261.325	2.640	0	50	CFAA	
O=C(c1ccoc1Cl)N1CCC[C@@H](OCC2CC2)C1	365318693	AIKDWCNXKKROBA-LLVKDONJSA-N	283.755	2.964	0	50	CFAA	
CC(C)n1ccnc1CN1CC[C@@]2(CCCO2)CCC1=O	71747891	QYAMJXVWUXMIQW-MRXNPFEDSA-N	291.395	2.526	0	50	CFAA	
NC(=O)c1ccc(Cl)c(NC(=O)c2cccc(F)c2)c1	48513989	PAALAOYOXSTIKH-UHFFFAOYSA-N	292.697	2.830	0	50	CFAA	
C[C@H]1CC2(CCC2)CN1C(=O)c1cccc2nc(O)oc12	335509642	XDPRMMOMTZYFBT-JTQLQIEISA-N	286.331	2.938	0	50	CFAA	
CC[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCC1	49141537	RYINTGBEBIUCSA-GFCCVEGCSA-N	274.364	2.907	0	50	CFAA	
O=C(NCc1cccnc1)[C@@H]1C[C@]12CCc1ccccc12	174970229	GDUQZSSDAXZISQ-WMZOPIPTSA-N	278.355	2.602	0	50	CFAA	
COc1ccc2nc(SCCc3cncn3C)[nH]c2c1	287190987	KYCAOUOVYDVKGX-UHFFFAOYSA-N	288.376	2.640	0	50	CFAA	
CC(C)n1cc(NC(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)cn1	426545407	OQQHUDHFDQRQPL-CUFDPUGPSA-N	288.395	2.974	0	50	CFAA	
CCC[C@H]1CN(c2cc(C(F)(F)F)ccn2)C[C@@H]1N	95367195	DDASBRIUIACEPQ-ONGXEEELSA-N	273.302	2.664	0	50	CFAA	
CCC[C@H](CC(=O)O)NC(=O)c1ccc(C)n1C(F)F	426693734	NNZHLINMTYYGOA-SECBINFHSA-N	288.294	2.565	0	50	CFAA	
Oc1ccc(I)c(Cl)c1	95644790	DIBGHLUZOSSRIT-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2n[nH]c(N(C)C)n2)cc1	96151249	OATSEMFLSSHUKL-SNVBAGLBSA-N	260.341	2.635	0	50	CFAA	
C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@]1(C)CCNC1	237355898	IUAIFQMJLHDHSC-IFIJOSMWSA-N	290.382	2.530	0	50	CFAA	
CC[C@@H]1OCCC[C@H]1C(=O)Nc1cccc2c[nH]nc12	336111059	OLNHOHHXQFEXPL-YPMHNXCESA-N	273.336	2.707	0	50	CFAA	
c1ccc([C@H]2CCCN(CCNc3ccncn3)C2)cc1	92098451	SWKPZZLRKVECGD-INIZCTEOSA-N	282.391	2.768	0	50	CFAA	
CCn1nc(C)c(NC(=O)N[C@@H](C)c2cccnc2)c1C	179542983	WGYHNFYGOUGPDS-JTQLQIEISA-N	287.367	2.798	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCN[C@@H](C)C2)c(C)s1	237582444	AOINABWILFHNND-NSHDSACASA-N	280.437	2.508	0	50	CFAA	
CSc1cccc([C@@H](C(=O)O)N(C)Cc2ccon2)c1	95370239	CPLYEDAUPFVKEP-ZDUSSCGKSA-N	292.360	2.654	0	50	CFAA	
CN(C)[C@@H]1CCCN(Cc2cccc3ncsc23)C1	1232734063	UUAQETRQVRHTGO-CYBMUJFWSA-N	275.421	2.822	0	50	CFAA	
Cc1nc(O)cc(CN(C)Cc2ccccc2Cl)n1	252493160	NAPFUPSHEXXABQ-UHFFFAOYSA-N	277.755	2.776	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2cc(C(C)C)no2)ccn1C	299779384	FOGRHZASBORMMO-UHFFFAOYSA-N	275.352	2.717	0	50	CFAA	
O=C(CCc1ccncc1)N[C@@H]1COC2(CCCCC2)C1	299791722	HQTUBHYDBQFBLA-HNNXBMFYSA-N	288.391	2.622	0	50	CFAA	
O[C@H]1CC[C@H](n2ccc3cnc(Cl)nc32)CC1	575419702	FAWNDWMXKAMDGB-MGCOHNPYSA-N	251.717	2.561	0	50	CFAA	
COc1ccc(-c2n[nH]cc2CNC(=O)C2CC=CC2)cc1	584888893	KOAZMZARGPJTPH-UHFFFAOYSA-N	297.358	2.668	0	50	CFAA	
CCc1nccn1CCC(=O)NCCc1cccc(C)c1	823557506	SATZHKLRRPSXTF-UHFFFAOYSA-N	285.391	2.503	0	50	CFAA	
CC[C@H](C)Cc1nc(-c2ccccc2-n2cncn2)n[nH]1	952980146	VNGBKGUKFXPEEY-NSHDSACASA-N	282.351	2.641	0	50	CFAA	
CCc1sc(C(=O)NC2CCN(CC)CC2)cc1C	170060324	RCTMRDFLLUCUTC-UHFFFAOYSA-N	280.437	2.833	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)N[C@@]12CCC[C@H]1C2	664300696	HSTDONUVFIKNEG-ZUZCIYMTSA-N	274.320	2.522	0	50	CFAA	
CC(C)c1nnc(CNC(=O)c2csc(Cl)c2)n1C	189253271	YPXRMURPDAFWAY-UHFFFAOYSA-N	298.799	2.583	0	50	CFAA	
CCN1CCN(c2cccc(N[C@H]3CCSC3)c2)CC1	190968411	CTVNXKQQYKLOET-HNNXBMFYSA-N	291.464	2.746	0	50	CFAA	
CC(C)n1ncc2ccc(NC(=O)CCc3c[nH]cn3)cc21	193052334	RWXZUIKPJTVWDJ-UHFFFAOYSA-N	297.362	2.912	0	50	CFAA	
Cc1noc2ncnc(N[C@H](CCCO)c3ccccc3)c12	193396472	OWEHKXSLXVUCCY-CYBMUJFWSA-N	298.346	2.852	0	50	CFAA	
COc1cccc(-c2ccc3c(c2)C[C@H](CO)O3)c1OC	649424362	UWURKUGQPJTXHO-CYBMUJFWSA-N	286.327	2.667	0	50	CFAA	
CCc1ccc(CNC[C@H]2CC(=O)Nc3ccccc32)cn1	585081829	JFXVCARNXNQACF-CQSZACIVSA-N	295.386	2.860	0	50	CFAA	
CCc1noc(NC(=O)c2cc(C)nc(C)c2)c1C	1506427588	NWSKECIECNDHIO-UHFFFAOYSA-N	259.309	2.810	0	50	CFAA	
NC(=O)c1cncc(-c2cc(F)cc3cccnc23)c1	1506399362	MMFUJCYKHJHMCV-UHFFFAOYSA-N	267.263	2.535	0	50	CFAA	
CCN(Cc1cnn(CC)c1)c1ccc(Cl)cn1	1529103365	AADQCALIYZGSLV-UHFFFAOYSA-N	264.760	2.978	0	50	CFAA	
Clc1nc2ncc(Br)nc2s1	118611083	LFDSHSAPMPIIAQ-UHFFFAOYSA-N	250.508	2.502	0	50	CFAA	
CCCCc1ccc(NC(=S)N2CCN(C)CC2)cc1	2836768	GVQREZSJEMTPAU-UHFFFAOYSA-N	291.464	2.973	0	50	CFAA	
Cc1nc[nH]c1CN(CCO)Cc1ccc(F)cc1Cl	1704307609	CEILDJQNFDZTCF-UHFFFAOYSA-N	297.761	2.505	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]21	1704298457	HEUNDAQREVONLP-HLLBOEOZSA-N	273.376	2.700	0	50	CFAA	
FC(F)(F)c1ccnc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)n1	230128835	SPNYPMFJFSJBFX-AEJSXWLSSA-N	287.285	2.865	0	50	CFAA	
CCOC(C)(C)C(=O)N[C@@H](c1cccc(C)n1)C1CC1	1772803898	PKZWPXJRRQWJOQ-CQSZACIVSA-N	276.380	2.772	0	50	CFAA	
c1ccc2oc(N[C@H]3CCCN4CCC[C@@H]34)nc2c1	1772816147	KQWAHHSUNRLRPI-AAEUAGOBSA-N	257.337	2.867	0	50	CFAA	
Cc1cc(C)cc(NS(=O)(=O)N2CCC(C)CC2)c1	12420522	BCARUZSJFHZGLR-UHFFFAOYSA-N	282.409	2.692	0	50	CFAA	
COc1cccc([C@H](C)NC(=O)c2cccnc2)c1	6725772	FQYPYNIWUKGJMV-NSHDSACASA-N	256.305	2.581	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1	15465792	KIKDMZWXCWLSDE-KGLIPLIRSA-N	288.391	2.571	0	50	CFAA	
CCCCCc1c(C)nc(N2CCCCC2)[nH]c1=O	18266675	DBAGYKDKPFJDEK-UHFFFAOYSA-N	263.385	2.801	0	50	CFAA	
CC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O	144785	QEHCQDJXAJKZLF-UHFFFAOYSA-N	284.340	2.714	0	50	CFAA	
C[C@@H](NC(=O)[C@H](O)c1ccccc1)c1ccccc1	209670	OACGKOCWIJFFRO-IUODEOHRSA-N	255.317	2.597	0	50	CFAA	
CCCC[C@H](C)C(=O)Nc1cc(-c2cnn(C)c2)nn1C	374444109	RNIQNGURSJNAPR-NSHDSACASA-N	289.383	2.585	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2cc(Cl)cc(F)c2N)no1	390833619	KKIIIOPETGQFBY-UHFFFAOYSA-N	297.717	2.630	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccsc1	9315068	IKFJHNBLBATWDM-UHFFFAOYSA-N	261.302	2.772	0	50	CFAA	
Cc1cc(C)n(CCC(=O)N2CCCCc3cccnc32)n1	872298215	DEYFQFAGZCYZMQ-UHFFFAOYSA-N	298.390	2.655	0	50	CFAA	
CCN1CCN=C1NCc1ccc2ccccc2c1	1875280627	DJSXGRLIBVBMSY-UHFFFAOYSA-N	253.349	2.621	0	50	CFAA	
Cc1ccc(-c2noc([C@H]3CCCN3C)n2)c(F)c1	1875265108	FZRYLUKNOJGCEJ-GFCCVEGCSA-N	261.300	2.951	0	50	CFAA	
Cc1cc(F)c2ncc(C(=O)N3CCCC3)cc2c1	1875292924	WTCKCMLRYUEMSS-UHFFFAOYSA-N	258.296	2.918	0	50	CFAA	
CCC(=O)NCc1cccc(-n2cc(C3CCCC3)nn2)c1	1875323522	KRHFNJAVRQNDFJ-UHFFFAOYSA-N	298.390	2.951	0	50	CFAA	
CCNc1nc(C(=O)N2CC[C@@H]3CCCC[C@@H]32)cs1	128721173	GEGUYPXWPZLSPC-JQWIXIFHSA-N	279.409	2.980	0	50	CFAA	
CC[C@@H](C)CC(=O)N1CCc2ccccc2[C@H]1C(=O)O	167106418	DFJQOPLLFWRNDP-ABAIWWIYSA-N	275.348	2.633	0	50	CFAA	
Cc1ccc(C(=O)O)c(N2C[C@H]3CCC[C@@H](C3)C2)n1	311366811	DFMRBGXEZMPCMO-RYUDHWBXSA-N	260.337	2.715	0	50	CFAA	
CN(Cc1cnccn1)Cc1c(F)cccc1Cl	80966469	FBBZGRKDAWHMEG-UHFFFAOYSA-N	265.719	2.901	0	50	CFAA	
CN(Cc1ccncc1Cl)C[C@@H]1CCc2nccn2C1	328651501	VYMVKUQTHTUNJP-LBPRGKRZSA-N	290.798	2.626	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1ccc2nsnc2c1	824250072	FGKSTGOSZIHJFV-JTQLQIEISA-N	279.409	2.985	0	50	CFAA	
FC(F)(F)c1ccc(-c2nnc3n2CCOCC3)cc1	2100478096	QVYVXFBIECKVAY-UHFFFAOYSA-N	283.253	2.537	0	50	CFAA	
CC1CC(Cn2ncc3c4n(cc3c2=O)CCCC4)C1	2325770622	NMENFUJURVPJFI-UHFFFAOYSA-N	271.364	2.580	0	50	CFAA	
CN1CCN(C(=O)N(C)[C@@H]2CCC[C@H]2C(C)(C)C)CC1	2325827718	OCFKUMXTDLANMA-ZIAGYGMSSA-N	281.444	2.500	0	50	CFAA	
c1ccc(-c2cnc[nH]c2=NC[C@@H]2[C@H]3CC[C@H]32)cc1	2325875374	PLXSCHBPXRZQJN-NHAGDIPZSA-N	251.333	2.633	0	50	CFAA	
CCOc1ccc([C@@H](N)CC(=O)O)c2ccccc12	203435	RAUZHNFVXCYZRQ-ZDUSSCGKSA-N	259.305	2.713	0	50	CFAA	biogenic
CCOC(=O)C1CCN(Cc2ccc(OC)c(C)c2)CC1	236420	HGVDPVUQYNMXMM-UHFFFAOYSA-N	291.391	2.779	0	50	CFAA	
Oc1c2c(nc3cc(-c4cccs4)nn13)CCS2	303846	QGLRMMQMLCESFD-UHFFFAOYSA-N	275.358	2.812	0	50	CFAA	
COc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1	387488	FYGDGGRRRGDZGP-UHFFFAOYSA-N	287.340	2.887	0	50	CFAA	
S=C(NC[C@@H]1CCCO1)Nc1cccc(Cl)c1	370184	PUCJTJJBQLUHQU-NSHDSACASA-N	270.785	2.805	0	50	CFAA	
Clc1ccc(-c2nnc3ccc(-n4cccn4)nn23)cc1	453099	ZQBXVLFEHBIRRC-UHFFFAOYSA-N	296.721	2.630	0	50	CFAA	
C=COCCNC(=S)N1CCCC[C@@H]1c1cccnc1	2813391	BADXSLCIQCOOGQ-CQSZACIVSA-N	291.420	2.643	0	50	CFAA	
CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)O)CC1=O	3326667	AORNSVSZZRQDEM-GHMZBOCLSA-N	261.321	2.638	0	50	CFAA	
COc1ccc(CNCc2ccc(C(=O)O)cc2)cc1	4670126	QYTRWINBNKKRQZ-UHFFFAOYSA-N	271.316	2.683	0	50	CFAA	
O=C(COc1ccc(F)c(Cl)c1)Nc1ccccn1	4749940	SYPUDKMASWJIGD-UHFFFAOYSA-N	280.686	2.892	0	50	CFAA	
CC(C)NC[C@H](O)COc1ccc(Cl)cc1Cl	4833995	CKXVUQMSIUHNFE-JTQLQIEISA-N	278.179	2.731	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2cc(F)cc(F)c2)CC1=O	8271873	PVPKVLIGWZSAIC-SNVBAGLBSA-N	296.317	2.552	0	50	CFAA	
O=C(O)Cn1c(Nc2ccccc2)nc2ccccc21	8715636	PBIJUNIMRWMRPW-UHFFFAOYSA-N	267.288	2.865	0	50	CFAA	
CCCOc1cc(C)c(C(C)C)cc1S(N)(=O)=O	54363313	OEEHJDYOVAJVDJ-UHFFFAOYSA-N	271.382	2.555	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC[C@@H](c2ccn[nH]2)C1	67757739	FODNGPHJKFDZIV-CQSZACIVSA-N	285.395	2.845	0	50	CFAA	
COCCCN1C(=O)c2ccccc2NC12CCCC2	66128553	NYOSTZSOMUURAU-UHFFFAOYSA-N	274.364	2.861	0	50	CFAA	
CCCN1C(=O)O[C@](C)(Cc2ccccc2)[C@]1(C)O	4625054	RTDDYOVVLFRADB-CABCVRRESA-N	263.337	2.559	0	50	CFAA	
C[C@H]1CN(CCCCOc2ccccc2C=O)C[C@H](C)O1	20652573	GSNQACBCCPLQSX-GJZGRUSLSA-N	291.391	2.767	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(F)cc1	249690734	KQYKDJGMALWGDI-HZPDHXFCSA-N	290.382	2.915	0	50	CFAA	
Cc1cc(OCCCN2CCNCC2)cc(C(C)C)c1	20272564	DAJHGUFRPFYRJL-UHFFFAOYSA-N	276.424	2.793	0	50	CFAA	
Nc1nn(Cc2ccccc2Cl)cc1Br	2578502	SLCHRHUMZBOKOR-UHFFFAOYSA-N	286.560	2.930	0	50	CFAA	
CCO[C@@H]1C[C@H](Nc2ncnc3c(C)cccc23)[C@H]1OC	252512133	NAVDEHRQDHASIY-GZBFAFLISA-N	287.363	2.543	0	50	CFAA	
COC(=O)Cc1occc1C(=O)Nc1ccc(C)c(F)c1	253630168	TVKHXCPBFGLFCT-UHFFFAOYSA-N	291.278	2.695	0	50	CFAA	
O=C([C@@H]1CCCc2n[nH]cc21)N1CCC2(CCC2)CC1	367801766	JIZNOOQRRHDPOV-GFCCVEGCSA-N	273.380	2.622	0	50	CFAA	
CCc1ccccc1CN1CCC[C@@H](CCC(N)=O)C1	72147511	INUWXFUYCGMGDY-AWEZNQCLSA-N	274.408	2.727	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1ccc(F)cc1	156928067	QGFKMAUBACDVMN-LEWSCRJBSA-N	291.322	2.670	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccc2c(c1)CNCC2	261992194	TYZCEJRKEMBSGU-UHFFFAOYSA-N	296.370	2.522	0	50	CFAA	
CCc1csc(CNc2cc(C)nc3ccnn23)n1	72410416	ZIZRCGMRQKTDNT-UHFFFAOYSA-N	273.365	2.669	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)no1	334301402	XLVGUEZGYAOEDX-IUODEOHRSA-N	294.301	2.569	0	50	CFAA	
CC(C)Nc1nc(CCc2ccccc2)nc2c1cnn2C	72148095	NIPKZMYSAZLJDY-UHFFFAOYSA-N	295.390	2.969	0	50	CFAA	
Cc1ccc(C(=O)NCc2csc(N(C)C)n2)s1	222925717	VZCQUPHYCNYNRO-UHFFFAOYSA-N	281.406	2.509	0	50	CFAA	
Cc1cc(C)cc(N2CCC(N3CC[C@H]4CNC[C@H]43)CC2)c1	426544635	CDXSGOGGILBGFT-QFBILLFUSA-N	299.462	2.566	0	50	CFAA	
NC(=O)c1ccc(-c2ccc(-c3cc[nH]n3)s2)cc1	426548734	GIMQAEJGCOAEGJ-UHFFFAOYSA-N	269.329	2.904	0	50	CFAA	
COc1c(C)cccc1-c1nc([C@H]2CCOC2)no1	96130491	YDYADPHWXHJRSN-JTQLQIEISA-N	260.293	2.558	0	50	CFAA	
OCc1cc(-c2ccc(N3CCOCC3)cc2)ccc1F	96140044	ZRLOOFOGNLUSKT-UHFFFAOYSA-N	287.334	2.822	0	50	CFAA	
COCC[C@H]1COCCN1C/C(C)=C/c1ccccc1	291297918	QFORIXSKOHIBPO-VMEIHUARSA-N	275.392	2.827	0	50	CFAA	
Cc1cn2ccc(I)c(Cl)c2n1	95803814	TXKFAMRPXPSKBE-UHFFFAOYSA-N	292.507	2.901	0	50	CFAA	
CCc1nc(CN(C)Cc2nc3ccc(C)c(C)c3[nH]2)no1	244633376	GBXDPOKCPBWJKD-UHFFFAOYSA-N	299.378	2.757	0	50	CFAA	
CO[C@@H]1COCC[C@@H]1CC(=O)Nc1ccc2c(c1)CCC2	294387371	OJDBJXBYVVYAMO-GDBMZVCRSA-N	289.375	2.555	0	50	CFAA	
COc1cccc(S(=O)(=O)Nc2ccc(F)cc2C)c1	252491674	LQGNOCXZNFEDRT-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
CCOc1cncc(CNc2cnc3n[nH]c(C)c3c2)c1	622002409	HLNGOHZDYAUJHY-UHFFFAOYSA-N	283.335	2.672	0	50	CFAA	
Cc1ccc(C[C@H](C)C(=O)Nc2c(C)ccn(C)c2=O)cc1	182344315	LAZKSXQSPZRHDF-AWEZNQCLSA-N	298.386	2.819	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299740276	XWLPDOVOLCZLJI-CMPLNLGQSA-N	278.421	2.825	0	50	CFAA	
CNC(=O)C(F)(F)c1ncc(C(F)(F)F)cc1Cl	261494793	HGWRFPKWPHVVOY-UHFFFAOYSA-N	288.603	2.592	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(-c3cn[nH]c3)cc2)c(CO)c1	534651686	KOUMOHKIVUILAN-UHFFFAOYSA-N	294.310	2.934	0	50	CFAA	
CN[C@@H](CC(C)C)c1ncnn1C1Cc2ccccc2C1	824076727	DFJVOKDJOJFPCL-INIZCTEOSA-N	284.407	2.925	0	50	CFAA	
O=C(NCc1ccc2nsnc2c1)[C@H]1C[C@@H]2C=C[C@H]1C2	670458667	PCBXZKYPUQKNIY-USWWRNFRSA-N	285.372	2.520	0	50	CFAA	
C[C@@H](NS(=O)(=O)N1CCCCCC1)C1=CCCCC1	670457945	ZSHXPADKPCIAAZ-CYBMUJFWSA-N	286.441	2.586	0	50	CFAA	
O=C(Cc1ccccc1C(F)(F)F)N[C@@H]1C[C@H]2OCC[C@@H]12	1074566014	SRHNDXLYIOYPMV-CYZMBNFOSA-N	299.292	2.542	0	50	CFAA	
COCc1ccc(-c2noc([C@@H]3C[C@@H]4C[C@H](N)[C@@H]4C3)n2)cc1	1553314384	PUVGWJJZAJEGNG-TUVASFSCSA-N	299.374	2.724	0	50	CFAA	
N[C@H]1CC[C@H](n2cnc3c(Cl)ccc(Cl)c3c2=O)C1	1565507406	ZHDTWFUIPNZBDH-YUMQZZPRSA-N	298.173	2.756	0	50	CFAA	
CN(C(=O)NC[C@H]1C[C@@]12CCc1ccccc12)C1CC1	170030425	CJTYHTGAMITPAG-DYVFJYSZSA-N	270.376	2.694	0	50	CFAA	
CCN(CC)Cc1ccc(NC(=O)c2cc[nH]n2)cc1	170605637	BHXLONXQOQOZPB-UHFFFAOYSA-N	272.352	2.504	0	50	CFAA	
CCN(Cc1ccccn1)[C@H]1CCc2ccccc2NC1=O	192068898	XUZPABWQQYWUEL-KRWDZBQOSA-N	295.386	2.857	0	50	CFAA	
C[C@H](O)C1CN(C(=O)c2ccccc2Oc2ccccc2)C1	585130876	FDJBBAHAUHWXHD-ZDUSSCGKSA-N	297.354	2.932	0	50	CFAA	
CCc1nsc(NCCCCc2ccnc(N)c2)n1	1612978958	FSJIZGQDGCDDEG-UHFFFAOYSA-N	277.397	2.513	0	50	CFAA	
CCc1csc(Cn2ccnc2-c2cn(C)c(C)n2)n1	1857673119	ONPWQGWENJDQGI-UHFFFAOYSA-N	287.392	2.659	0	50	CFAA	
Cc1cc(C(=O)N(C)Cc2cccc3cccnc23)nn1C	1506405599	GFOHPTVCMVVYPI-UHFFFAOYSA-N	294.358	2.549	0	50	CFAA	
O[C@@H]1CCN(c2ccnc(-c3cc4ccccc4s3)n2)C1	1506400825	GNRNNFJLMCUEDN-GFCCVEGCSA-N	297.383	2.929	0	50	CFAA	
Cc1cccc(C)c1OC1CN(CC[C@@H]2CCOC2)C1	1506404846	AOCZVWYWOUYCHA-OAHLLOKOSA-N	275.392	2.793	0	50	CFAA	
Cc1nc(CC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C32CC2)cs1	209778159	AKZUMEVOBKCJKS-OBJOEFQTSA-N	288.416	2.713	0	50	CFAA	
Cc1cc(-c2nc(-c3nc[nH]n3)no2)c(Cl)cc1F	358925705	AQWPNWCMGGUPED-UHFFFAOYSA-N	279.662	2.623	0	50	CFAA	
O=C(CC1CC1)N[C@@H]1CCCN(CC2CCCCC2)C1	12835233	BKWABNXWHKRSII-MRXNPFEDSA-N	278.440	2.947	0	50	CFAA	
O=C(CCc1ccccc1)N1CCC[C@@H](c2ccn[nH]2)C1	14996516	AFXICNZLABVJSB-OAHLLOKOSA-N	283.375	2.749	0	50	CFAA	
O=C1CN(Cc2ccccc2)CCN1Cc1ccccc1	15810039	OHOYHVWEDJIMIG-UHFFFAOYSA-N	280.371	2.531	0	50	CFAA	
COc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cc1	16579574	ZJLXGCSJMMEGGG-UHFFFAOYSA-N	295.335	2.776	0	50	CFAA	
CCOC(=O)CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1	2746023	FZUUURVKCYFTPX-DHZHZOJOSA-N	289.375	2.677	0	50	CFAA	
Cc1cnnc(N2CCO[C@H](c3ccc(F)cc3)C2)c1C	1857673550	UNRKOGKUOCRRBW-HNNXBMFYSA-N	287.338	2.810	0	50	CFAA	
Cc1ncsc1CN(C)CCn1cnc2ccccc21	1857680539	PEHZYSYIYUPRPF-UHFFFAOYSA-N	286.404	2.933	0	50	CFAA	
c1ccc(Cc2nnc3sc(-c4cccnc4)nn23)cc1	383113	FGOYFNYINRJJGE-UHFFFAOYSA-N	293.355	2.839	0	50	CFAA	
COC(=O)Cc1ccccc1OCc1ccccc1	2513862	CPIKEDMPXDEUED-UHFFFAOYSA-N	256.301	2.981	0	50	CFAA	in-vitro
O=C(O)CCCNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl	237974770	CZJIPWNAKHQNLE-IUCAKERBSA-N	299.729	2.564	0	50	CFAA	
c1cc([C@H]2CN(Cc3noc(C4CC4)n3)CCO2)cs1	125819043	PRGUFCHYZLEBHH-GFCCVEGCSA-N	291.376	2.582	0	50	CFAA	
CC(C)(C)[C@@H](C(=O)O)C(=O)Nc1ccc2c(n1)CCCC2	902667235	BRLZXCFJXKZPFC-CYBMUJFWSA-N	290.363	2.646	0	50	CFAA	
C[C@@](O)(CNC(=O)c1cc[nH]c1C1CCC1)c1ccccc1	813454884	YEPLNSXGNMZYKY-GOSISDBHSA-N	298.386	2.920	0	50	CFAA	
Cc1ccncc1CN[C@H](C)c1cn2c(n1)CCCC2	926527168	WQTYUAXJKZENGN-CYBMUJFWSA-N	270.380	2.774	0	50	CFAA	
Cc1ncc(Cc2nc(O)c3c4c(sc3n2)CCC4)o1	952993995	NEYPWSPPZYSQLV-UHFFFAOYSA-N	287.344	2.773	0	50	CFAA	
Cc1noc2ncnc(N[C@H](C)c3cc4n(n3)CCCC4)c12	1875287066	UFRRUVDDWFZMEK-SECBINFHSA-N	298.350	2.632	0	50	CFAA	
Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1	1875328095	YFDTZFVQPPSTPK-UHFFFAOYSA-N	275.739	2.807	0	50	CFAA	
CCc1cc(NC(=O)N2CC(Oc3ccccc3)C2)no1	1772385642	FYJAZEZVWMKLSR-UHFFFAOYSA-N	287.319	2.532	0	50	CFAA	
CC[C@@H](CO)N[C@@H](c1ccccc1)c1cscn1	1775990929	BNGUQDOBMOIORG-JSGCOSHPSA-N	262.378	2.593	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C[C@@H]1CCCCN1)C(F)(F)F	1775954820	LWUGKUUNTUKGML-VHSXEESVSA-N	296.333	2.974	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc3nc[nH]c3c2)c1	40284827	AJNNSKFBZUDJOC-UHFFFAOYSA-N	267.288	2.824	0	50	CFAA	
COC(=O)c1ccc([C@H](C)N2CC[C@H]3[C@@H](C2)C3(F)F)o1	328596051	POITZLWPEFUURS-LPEHRKFASA-N	285.290	2.714	0	50	CFAA	
CC(C)c1ccnc(N[C@H](c2nccn2C)C2CC2)n1	95386453	CFLXDBVYWXBDPA-ZDUSSCGKSA-N	271.368	2.897	0	50	CFAA	
O=C([C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1CC[C@H](O)[C@@H](F)C1	890688566	SCSYPFRCZOBKFT-RMEBNNNOSA-N	283.387	2.524	0	50	CFAA	
Cc1nc2c(-c3ccc4ncnc(O)c4n3)cccc2o1	2325862875	LZQDFHYDFXAHDD-UHFFFAOYSA-N	278.271	2.847	0	50	CFAA	
Nc1nc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2	510433	CMNFNILNSNFYQB-DTWKUNHWSA-N	283.257	2.521	0	50	CFAA	
CSc1ccc(S(=O)(=O)NCc2ccccc2)cc1	582893	OGUXCYZBRVMTGY-UHFFFAOYSA-N	293.413	2.887	0	50	CFAA	
CCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1	4977538	YCVGUFAOUWTELH-UHFFFAOYSA-N	297.402	2.803	0	50	CFAA	
CNC(=O)c1ccc(OCCOc2ccccc2)cc1	6746382	AOJUMNKPIMNKPD-UHFFFAOYSA-N	271.316	2.504	0	50	CFAA	
CCCn1nnnc1NCc1c(OC)ccc2ccccc12	7263293	FXZKTQOSKSOOIL-UHFFFAOYSA-N	297.362	2.857	0	50	CFAA	
CCC(C)(C)NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1	9197670	JWGUHRICWJHEQH-ZDUSSCGKSA-N	288.391	2.653	0	50	CFAA	
FC(F)(F)c1nc2nccc(-c3ccccc3)n2n1	57530993	FBDWVWNPMZWUQL-UHFFFAOYSA-N	264.210	2.810	0	50	CFAA	
COC(=O)[C@H](NC1CCSCC1)c1cccc(C)c1	65432089	CYWXANUFSJHAIH-CQSZACIVSA-N	279.405	2.694	0	50	CFAA	
CCOC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F	66351482	SLVXHAKCMVOQSY-QWRGUYRKSA-N	289.347	2.535	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)NC[C@@H]1CCCN(C)C1	67804340	RHLKNFBLBQJGDU-LBPRGKRZSA-N	295.452	2.647	0	50	CFAA	
Nc1nc2c(c(NC(=O)Nc3ccccc3)n1)CCCC2	450294	AFJVBQUSEUUNFH-UHFFFAOYSA-N	283.335	2.582	0	50	CFAA	
CCOC(=O)c1cnn2c(C(F)(F)Cl)cc(C)nc12	2752119	VSILFSHMUKUFNQ-UHFFFAOYSA-N	289.669	2.503	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](Cn2cnc3ccccc32)C1	230143826	FEOZRHDNYRBBNX-KFWWJZLASA-N	297.402	2.931	0	50	CFAA	
COc1cccc(OCCNC(=O)c2ccccc2)c1	72119339	DVJQPNXAUNWGLJ-UHFFFAOYSA-N	271.316	2.504	0	50	CFAA	
O=C(O)c1cc2c(nc1-c1cccc3ccnn13)CCC2	72154337	PZZOYGAWUJYOCZ-UHFFFAOYSA-N	279.299	2.583	0	50	CFAA	
O[C@@]1(Cc2cccc(Cl)c2)CCN(c2ccccn2)C1	253420634	SUYPZDUDAGTDLF-MRXNPFEDSA-N	288.778	2.919	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCC[C@H](N(C)C)CC1	216338166	PYAUGIINKAYUJJ-LBPRGKRZSA-N	298.377	2.890	0	50	CFAA	
O=C(Cc1ccsc1)N[C@@H]1COC2(CCCCC2)C1	218996052	FAEDRCATLBMNSR-ZDUSSCGKSA-N	279.405	2.899	0	50	CFAA	
CCc1ccc(CN[C@H]2COc3c(cccc3OC)C2)o1	39364415	FRZCHKWBUJHZEP-CYBMUJFWSA-N	287.359	2.944	0	50	CFAA	
Cc1ccc(NC(=O)c2cnn3ccccc23)c(C)n1	446431174	JZCUDYXIIWFBTO-UHFFFAOYSA-N	266.304	2.598	0	50	CFAA	
CCCc1cc(C(=O)N(C)Cc2cccnc2Cl)no1	77470687	HOPDVXBDXLJKKU-UHFFFAOYSA-N	293.754	2.948	0	50	CFAA	
COc1ccc(C(=O)O)nc1-c1ccc2[nH]ccc2c1	222371706	MSPBHNWXYYVVAE-UHFFFAOYSA-N	268.272	2.937	0	50	CFAA	
O=C(Nc1nccs1)N1CCOC2(CCCCC2)C1	174245703	GDDPFQUTWKHGHD-UHFFFAOYSA-N	281.381	2.710	0	50	CFAA	
Cc1nc(-c2ccncc2)sc1-c1ccnc(N)n1	221528266	SKCANMQLZJASSN-UHFFFAOYSA-N	269.333	2.553	0	50	CFAA	
CCCc1nnc(N(C)Cc2ccc3nsnc3c2)o1	95373192	DPCIJDKPEIOPPA-UHFFFAOYSA-N	289.364	2.663	0	50	CFAA	
COCCN(C)[C@@H](C(=O)O)c1ccc2ccccc2c1	95353195	PJEVFBSTRINDFG-OAHLLOKOSA-N	273.332	2.544	0	50	CFAA	
CC[C@H](NCc1ncn(C)n1)c1cccc(Cl)c1F	161992883	XCQLYCURRIJIRG-NSHDSACASA-N	282.750	2.849	0	50	CFAA	
Cc1ccc(CCNC(=O)[C@@H](C)n2ccnc2C(C)C)o1	95385219	REJGMBVKTUYLND-CYBMUJFWSA-N	289.379	2.828	0	50	CFAA	
Cc1cc(C)cc(C(=O)CSc2n[nH]c(C)n2)c1	334160517	GKDYGDWDWWJSRP-UHFFFAOYSA-N	261.350	2.705	0	50	CFAA	
COCC[C@@H]1COCCN1C/C(C)=C/c1ccccc1	291297914	QFORIXSKOHIBPO-OKACTXMXSA-N	275.392	2.827	0	50	CFAA	
COc1cccc2c1OC[C@H](CNC(=O)C1CCCC1)C2	95357210	MGVVZJQYCRCPKC-LBPRGKRZSA-N	289.375	2.553	0	50	CFAA	
CCCCOc1ccc(S(=O)(=O)NCCC)cc1C	230512284	QGMHFLOHJSEEOI-UHFFFAOYSA-N	285.409	2.862	0	50	CFAA	
CC(C)c1nc(CN(C)CC2(CO)CCCC2)co1	97657269	KYSZRAVQAVNUHD-UHFFFAOYSA-N	266.385	2.783	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc(C)cc2Cl)CC1=O	244816914	SQZBJGFSCMAAFW-LBPRGKRZSA-N	281.783	2.686	0	50	CFAA	
Cc1cnc(C)c(NC[C@H]2CCN(C3CCCC3)C2)n1	534652458	CVFFWYLGNHEGAE-CQSZACIVSA-N	274.412	2.770	0	50	CFAA	
CC1(C)CC[C@@H](N2CCN(C(=O)C3CCC3)CC2)C1	1258608157	ZKIADDYSGJKANL-CQSZACIVSA-N	264.413	2.509	0	50	CFAA	
Cc1ccc(N2CCC(NCCn3ccnc3C)CC2)cc1	584899138	KOGRDPXAJUNEKF-UHFFFAOYSA-N	298.434	2.759	0	50	CFAA	
CCc1nnc(CN(C)C(=O)CCCc2cccs2)o1	584897181	GGNZWCDEYJKNQA-UHFFFAOYSA-N	293.392	2.675	0	50	CFAA	
OCCOc1ccc(CN2CCC3(CCCC3)C2)cc1	670462621	NATOLLFYAJJNMT-UHFFFAOYSA-N	275.392	2.824	0	50	CFAA	
O=C(OCCF)N1CCC[C@H](c2c[nH]c3ncccc23)C1	685942542	WNVSLMMWYQWFPB-NSHDSACASA-N	291.326	2.848	0	50	CFAA	
CC(C)c1nc(CNc2nc(-c3ccccc3)no2)no1	952986441	ISAKCFKLQXIOJZ-UHFFFAOYSA-N	285.307	2.855	0	50	CFAA	
Cc1cc([C@H](NC(=O)c2cnc[nH]2)C2CC2)ccc1F	270416002	MVKDUAHLUTXBGA-CQSZACIVSA-N	273.311	2.738	0	50	CFAA	
CCSCCNCc1ccnc(N2CCCCC2)c1	276215505	LQCQZQVRJUZDPP-UHFFFAOYSA-N	279.453	2.915	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)c2nccnc2N)CC1	170602506	YEUVSRZEHHAUKU-VXGBXAGGSA-N	290.411	2.784	0	50	CFAA	
Cc1noc(C)c1N(C)C(=O)[C@@](C)(CC(=O)O)CC(C)C	634905239	JOBAMUNJPZRBKY-OAHLLOKOSA-N	296.367	2.781	0	50	CFAA	
Oc1nc(CN2CCCCCO2)nc2c1oc1ccccc12	640123086	VUDRNDHAWQEFCL-UHFFFAOYSA-N	299.330	2.999	0	50	CFAA	
Cc1occc1[S@](=O)CC(=O)N[C@@H](C)c1cccs1	189633661	UMNPLJIHSAFGMK-ZRNGKTOUSA-N	297.401	2.635	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)[C@H]1CCCO[C@@H]1C	190176608	BZLZAGBTPLNJMQ-KOLCDFICSA-N	264.325	2.614	0	50	CFAA	
CCOc1ccc(CNC(=O)[C@@H]2CCCO[C@H]2C)cc1F	191363543	PKHUCLXXGHNIKM-WCQYABFASA-N	295.354	2.656	0	50	CFAA	
CC1(O)CC(C(=O)NCc2cccc(-c3ccccn3)c2)C1	649214407	NJSBPULOCJCDRM-UHFFFAOYSA-N	296.370	2.526	0	50	CFAA	
O=C(NCc1ccc2ncccc2c1)N1CCCC1	194588771	PLGNXZGGYJTOCB-UHFFFAOYSA-N	255.321	2.540	0	50	CFAA	
Cc1cc(=O)c(OCc2nnc(-c3ccccc3)o2)co1	194689708	WDEGMGIWDTZMGJ-UHFFFAOYSA-N	284.271	2.577	0	50	CFAA	
O=C(NCc1coc2ccccc12)c1cnc2n1CCCC2	583985310	JGDRUTZSXASFFL-UHFFFAOYSA-N	295.342	2.896	0	50	CFAA	
C[C@H]1CCCCN1NC(=O)c1cc(F)c(F)c(F)c1F	585126676	FSBSJICFIXGECD-ZETCQYMHSA-N	290.260	2.762	0	50	CFAA	
Cc1ccc(CN2CCc3cc(C(=O)O)ccc32)nc1	1875266200	FUMPQCAGRIKIGW-UHFFFAOYSA-N	268.316	2.651	0	50	CFAA	
C[C@@H](CCc1ccccc1)NC(=O)c1cccnc1	376400	QYLRJPYLDJPSBC-ZDUSSCGKSA-N	254.333	2.833	0	50	CFAA	
COCC(=O)N(Cc1cccc(SC)c1)C(C)C	1506409618	RSADXKSWLGDDDH-UHFFFAOYSA-N	267.394	2.792	0	50	CFAA	
OCc1csc(-c2cnc3cccc(F)c3c2)n1	1875246278	DWPJSXQMEITAPU-UHFFFAOYSA-N	260.293	2.990	0	50	CFAA	
CN(C)CCCNc1ncnc2sc3c(c12)CCC3	4071449	ZWHCHODPTSZNJT-UHFFFAOYSA-N	276.409	2.544	0	50	CFAA	
CCCSCc1nnc2sc(-c3cc(C)on3)nn12	1776111028	NPQCPCRRSUFHQI-UHFFFAOYSA-N	295.393	2.792	0	50	CFAA	
COCCOc1ccc(C(=O)Oc2ccccc2)cc1	12138025	RRACKSGLDTWCNJ-UHFFFAOYSA-N	272.300	2.931	0	50	CFAA	
CC[C@H](C)c1ccccc1OCCON1C(=O)CCC1=O	5049200	IJIFSNSBZYUODW-LBPRGKRZSA-N	291.347	2.660	0	50	CFAA	
C[C@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1	5751137	UFNOUKDBUJZYDE-IAQYHMDHSA-N	291.782	2.865	0	50	CFAA	in-vitro
CC(C)N1C(=O)CC[C@H]1CCNCc1cccc(F)c1	12454882	JROZQHGGGKIRHV-HNNXBMFYSA-N	278.371	2.705	0	50	CFAA	
CC(C)c1nc(CN(C)c2ncc3cn[nH]c3n2)cs1	1857671413	WSGVLWFGVIVTHI-UHFFFAOYSA-N	288.380	2.569	0	50	CFAA	
C=CC(=O)N(Cc1cc(F)ccc1F)[C@@H]1C[C@@H]2CC[C@H]1O2	1875388648	KDTATXLAWAJKOE-NWANDNLSSA-N	293.313	2.799	0	50	CFAA	
O=C1C[C@H](N[C@H](CC2CCC2)c2ccccc2)CCN1	888098638	MDXQXBPORFBZQZ-HZPDHXFCSA-N	272.392	2.786	0	50	CFAA	
C[C@H](CC(=O)N1CCCC2(CC1)CC2)N1CCCCC1=O	2325758924	AIQHXDRELMTURC-CQSZACIVSA-N	292.423	2.570	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(NC[C@@]3(C)CCC[C@H]3C)N2C1	2325863775	WEYSEHJRMONEMA-IXYNUQLISA-N	263.429	2.872	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccccc2)cc1OC	150398	MSFSOKSJYMQMBP-UHFFFAOYSA-N	285.343	2.676	0	50	CFAA	
O=C(COc1ccc(Br)cc1)N1CCCCC1	210738	LPMVDFNBADKUQK-UHFFFAOYSA-N	298.180	2.840	0	50	CFAA	
CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1	203006	UASDDAIMBACKDY-UHFFFAOYSA-N	292.342	2.636	0	50	CFAA	
C[C@@H](OC(=O)c1ccccc1C(=O)O)C(C)(C)C	399609	XDYJXSYQEHXZHY-SECBINFHSA-N	250.294	2.976	0	50	CFAA	
O=C(O)CCSc1nnc(-c2cccc(Cl)c2)o1	417678	UXGLNMBUSDUSMS-UHFFFAOYSA-N	284.724	2.957	0	50	CFAA	
Cc1ccc(C(O)(C(=O)O)c2ccc(C)cc2)cc1	1590058	CWIBSQNDPRRQEM-UHFFFAOYSA-N	256.301	2.624	0	50	CFAA	
Cc1ccc(CN2C3=NC(=O)CN3c3ccccc32)cc1	1867367	ZGEWAXIANXZDFT-UHFFFAOYSA-N	277.327	2.718	0	50	CFAA	
COc1c(F)cc(F)cc1-c1cnc2cnccn12	2356150900	FBAYKPAKSHYTAV-UHFFFAOYSA-N	261.231	2.683	0	50	CFAA	
CCOCCC(=O)Nc1nc2ccccc2s1	4384623	AUZHSMQHFYARJY-UHFFFAOYSA-N	250.323	2.661	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1	6706651	ROIVYKBIWMKMDB-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CCc1noc(C)c1C(=O)N1CCN(c2ccccc2)CC1	7148473	JVGLVFSTRGGPHF-UHFFFAOYSA-N	299.374	2.508	0	50	CFAA	
Cc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccc(F)cc21	21651340	OKGNUYDEZWDABJ-KRWDZBQOSA-N	299.301	2.547	0	50	CFAA	
C[C@@H](C(=O)N1CC2(CCOCC2)C1)c1ccc(F)cc1F	1362891412	OGGQJHJXHRXFRV-LLVKDONJSA-N	295.329	2.707	0	50	CFAA	
CCN(CCCNC(=O)[C@@H]1C[C@H]1C)c1ccccc1	248651798	NATXKULYUROUJC-UKRRQHHQSA-N	260.381	2.675	0	50	CFAA	
C[C@@H]1COCC[C@@H]1C(=O)N1CC(C)(C)[C@@H]1c1ccncc1	349756959	ITFITYJIVMQLDF-SNPRPXQTSA-N	288.391	2.664	0	50	CFAA	
CCc1ccccc1NC(=O)CCN[C@@H]1CCSC1	65432018	HDHCDXHOVBAKCD-CYBMUJFWSA-N	278.421	2.673	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN[C@H](C)CC(F)(F)F	67920807	SPXFEYXQYQPIGN-MRVPVSSYSA-N	263.307	2.890	0	50	CFAA	
O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2	1456879	OKUQZOKOXFYMAJ-UHFFFAOYSA-N	281.271	2.544	0	50	CFAA	
CC(C)C[C@H](C(=O)O)N(C)C(=O)OCc1ccccc1	2541382	TVXSGOBGRXNJLM-CYBMUJFWSA-N	279.336	2.754	0	50	CFAA	biogenic
CCC1(CNC[C@H](O)c2cc(F)ccc2F)CCOCC1	314328434	NVAPOCXDMKOUGX-HNNXBMFYSA-N	299.361	2.795	0	50	CFAA	
Cc1nnc(NC(=O)C(C)(C)c2cccs2)n1C1CC1	253416979	HXIKORJWWZEBRY-UHFFFAOYSA-N	290.392	2.899	0	50	CFAA	
O=C(NCCCc1ccccn1)[C@H]1CCc2ccccc2O1	219392891	SWXUPUOTMVKUDI-QGZVFWFLSA-N	296.370	2.524	0	50	CFAA	
O=C(NC1CCCC1)N[C@@H]1c2ccccc2CC[C@@H]1CO	365053250	MEAFWPXASLVTAG-CJNGLKHVSA-N	288.391	2.524	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)CCCCc2ccccc2)n[nH]1	215494829	OKLFURPPXPNPGX-LBPRGKRZSA-N	286.379	2.703	0	50	CFAA	
CCCc1cc(CN(C)C(=O)c2ccccc2C(C)=O)[nH]n1	216387221	COWBWUCQMWVSJQ-UHFFFAOYSA-N	299.374	2.837	0	50	CFAA	
CCc1cc(NC(=O)[C@]2(C)CCN(C(C)=O)C2)ccc1C	368074566	JBGBBZWVKPKURB-QGZVFWFLSA-N	288.391	2.754	0	50	CFAA	
CN(CCc1cnn(C)c1)Cc1ccc(F)cc1Cl	215865848	RSQAVNKHQYKIRG-UHFFFAOYSA-N	281.762	2.887	0	50	CFAA	
OC[C@@H]1COCCN(Cc2ccc(-c3ccccc3)cc2)C1	72475282	DJQJQZCNWVUUJD-QGZVFWFLSA-N	297.398	2.794	0	50	CFAA	
CN1CCC[C@]2(CCN(C(=O)[C@@H]3CCc4ccccc43)C2)C1	334207078	JLHDFNDMNSWDLP-MJGOQNOKSA-N	298.430	2.661	0	50	CFAA	
CN1CCC[C@]2(CCN(C(=O)[C@H]3CCc4ccccc43)C2)C1	334207059	JLHDFNDMNSWDLP-HKUYNNGSSA-N	298.430	2.661	0	50	CFAA	
CCc1nc(C)c(CNC(=O)CCC(F)(F)F)s1	223510902	OVIWIEGFODJJSS-UHFFFAOYSA-N	280.315	2.973	0	50	CFAA	
COC(=O)Cc1cc(Cl)ccc1Br	85210424	LJOPBOWSUDRXSV-UHFFFAOYSA-N	263.518	2.818	0	50	CFAA	
C[C@H](O)c1cn(C2CCN(C3CCCCCC3)CC2)nn1	48159133	MWICJWQJNUOKDF-ZDUSSCGKSA-N	292.427	2.691	0	50	CFAA	
Cc1cc(CN(C)CC(=O)O)ccc1Oc1cccnc1	263409811	LBCNIPQBXJLGNL-UHFFFAOYSA-N	286.331	2.699	0	50	CFAA	
C[C@@H](C(=O)N1CCc2c([nH]c3ccccc23)C1)n1ccnc1	426612746	YMYLYEWEFAZVES-LBPRGKRZSA-N	294.358	2.510	0	50	CFAA	
OCCn1ccc([C@H]2CCCN(CC3=CCCCC3)C2)n1	426530552	SYGFTLLKQLPSFZ-INIZCTEOSA-N	289.423	2.555	0	50	CFAA	
CCC[C@H](NC(=O)[C@@H](C)c1ccc2ccccc2c1)C(N)=O	286403369	PSWJTGVANNJYFW-LRDDRELGSA-N	298.386	2.714	0	50	CFAA	
Cc1cc(-c2cc(F)ccc2C)nc(N2CCOCC2)n1	426490224	LTTSZCKDADHLFV-UHFFFAOYSA-N	287.338	2.736	0	50	CFAA	
Cc1ccc(CNC(=O)c2cccc(Cn3cccn3)c2)o1	92061822	RHAUMTLGYTVOHT-UHFFFAOYSA-N	295.342	2.763	0	50	CFAA	
C[C@@H](CO)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	238371077	RDUCKBWBPKKNBY-SNVBAGLBSA-N	289.372	2.787	0	50	CFAA	
Cc1ccccc1OC1CN(C(=O)c2cccc(O)c2)C1	95363832	IRKBDFWEIZARIU-UHFFFAOYSA-N	283.327	2.604	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C	239038881	FCMRFSINSBLJLQ-PQTQVYOHSA-N	293.366	2.861	0	50	CFAA	
CCCc1noc([C@H]2CCC(=O)N(C3CCCC3)C2)n1	91931249	XKYFIQJLNZWELM-NSHDSACASA-N	277.368	2.671	0	50	CFAA	
COc1cc(C)c(CN2CC(N3CCCCC3)C2)cc1C	97425226	FNLYHUPOUSVXFW-UHFFFAOYSA-N	288.435	2.982	0	50	CFAA	
Cc1ccc2nc([C@@H](C)Nc3ccncn3)[nH]c2c1	91416869	KIWOATVOCWZNHC-SNVBAGLBSA-N	253.309	2.834	0	50	CFAA	
CC(C)N(C(=O)c1cccn1C(C)C)[C@H]1CCOC1	291726040	WNMFTJNHUUPWJE-ZDUSSCGKSA-N	264.369	2.709	0	50	CFAA	
CCOCCc1nc(C)nn1-c1cc(Cl)ccc1OC	96149324	AZVPXKGEIAFMFX-UHFFFAOYSA-N	295.770	2.817	0	50	CFAA	
CCSCCc1ncnn1C1Cc2ccccc2C1	91635400	MLEPROOYXJSAKL-UHFFFAOYSA-N	273.405	2.914	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](NCCCF)CC1	183620649	LIIDMUWJUGRVAK-GFCCVEGCSA-N	274.380	2.725	0	50	CFAA	
Cc1ccnc(N2CC[C@H](n3cnc4c3CCCC4)C2)c1	299742018	ARGQGVLTXGOFNO-AWEZNQCLSA-N	282.391	2.917	0	50	CFAA	
CCN(C)C1(CNC(=O)c2cncc(Cl)c2)CCCC1	534649437	ZPOLWORNGXAUAQ-UHFFFAOYSA-N	295.814	2.729	0	50	CFAA	
CCCCS(=O)(=O)N[C@@H](CC)c1cc(C)ccn1	534591654	JDZIACGCFBJAEE-LBPRGKRZSA-N	270.398	2.561	0	50	CFAA	
CN(Cc1cccc2cnccc12)C(=O)[C@H]1CCCNCC1	299773785	FSOZRZYTUFWZPM-AWEZNQCLSA-N	297.402	2.583	0	50	CFAA	
Cn1ccc2c(-c3nc([C@]4(C)CCCO4)n[nH]3)cccc21	825640418	YMZZUWOYHYYNKE-INIZCTEOSA-N	282.347	2.989	0	50	CFAA	
CCC1(CC)C[C@H]1CNC(=O)c1cc(O)ccc1N	822677186	MHVBKFOGSAHSMP-JTQLQIEISA-N	262.353	2.531	0	50	CFAA	
CC(C)n1nc(-c2ccccc2)nc1[C@@H]1CCCNC1	822288462	LQIGXBMHJSIHFZ-CQSZACIVSA-N	270.380	2.993	0	50	CFAA	
Fc1cccc(OC[C@H]2CCCN(Cc3cc[nH]n3)C2)c1	670452940	WGATUTKQEKQGRJ-ZDUSSCGKSA-N	289.354	2.840	0	50	CFAA	
CCOCCCC(=O)N=[S@@](C)(=O)c1ccc(F)cc1	685944995	NFQDWJQGJCFXKO-IBGZPJMESA-N	287.356	2.626	0	50	CFAA	
O=C1CCCN1Cc1cccc(Br)c1F	950733940	DBZDIQQVZQLQFF-UHFFFAOYSA-N	272.117	2.711	0	50	CFAA	
Cc1cc(C(=O)Nc2cccc(N3C(=O)CC[C@H]3C)c2)no1	952987808	LMJZHHLDOZWQJI-SNVBAGLBSA-N	299.330	2.751	0	50	CFAA	
CCn1nc(CC(C)C)nc1-c1c(C)ncnc1C	952976539	GGHXOUMQVWGNHS-UHFFFAOYSA-N	259.357	2.570	0	50	CFAA	
Cc1cc(C)cc([C@@H](O)COc2cc(C)c(C)nn2)c1	304356585	SKUPPBMGEDOFLJ-HNNXBMFYSA-N	272.348	2.823	0	50	CFAA	
C=CC(=O)N1CCn2c(cc3ccc(Cl)cc32)C1	408525901	JNRGKIRDVCBZDS-UHFFFAOYSA-N	260.724	2.823	0	50	CFAA	
CC(C)c1cc(NCc2ccc3nonc3c2)ncn1	897224691	DTEXXXSBAGJIIY-UHFFFAOYSA-N	269.308	2.748	0	50	CFAA	
O=C(N[C@@H]1CCCc2cn[nH]c21)N[C@@H]1CC12CCCCC2	271317118	AJVKOEHZAVAZJL-CHWSQXEVSA-N	288.395	2.809	0	50	CFAA	
COc1ccc(-c2cnc3ccccc3n2)cc1N	16652421	JIAWSJYEZYCZCF-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
NC(=O)[C@H]1CCCN(c2c(F)cccc2C(F)(F)F)C1	585092594	GFMIBTXQLJGMMG-QMMMGPOBSA-N	290.260	2.546	0	50	CFAA	
CCOC(=O)[C@H](NC1CCSCC1)c1ccccc1	194749577	GLAAUVBSKUYNJP-CQSZACIVSA-N	279.405	2.776	0	50	CFAA	
CN(C)c1nccc2cc(NC(=O)N3CCCC3)ccc12	652112405	HJTWJEBKCKXEPA-UHFFFAOYSA-N	284.363	2.929	0	50	CFAA	
CC[C@@H](NCc1cc(C)no1)c1nnc2n1CCCCC2	661938936	ULJUPBQHCRWWAU-CYBMUJFWSA-N	289.383	2.542	0	50	CFAA	
CCOC(=O)Cc1ccc(Br)cc1F	19045530	NAIAJPLUTCZXKC-UHFFFAOYSA-N	261.090	2.694	0	50	CFAA	in-vitro
CCOC(=O)c1ccc(NC(=O)/C=C/c2ccccn2)cc1	472937	AWAZECKGZICKIK-ZHACJKMWSA-N	296.326	2.910	0	50	CFAA	
C[C@@H]1CN(Cc2ccno2)[C@@H](c2ccccc2)CO1	227284525	LTYYVWQOVIKZSE-IUODEOHRSA-N	258.321	2.637	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccccn4)cc3)C[C@@H]2C1	1775980293	XPNPQJTYPONLCX-BCDXTJNWSA-N	294.398	2.951	0	50	CFAA	
CSCC(=O)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12112157	HIQPTYIJOOWZFN-CYBMUJFWSA-N	282.384	2.592	0	50	CFAA	
COc1cccc(CC[C@@H]2CCCN(C(C)=O)C2)c1	14978260	OMIGSROLXLTTPJ-HNNXBMFYSA-N	261.365	2.886	0	50	CFAA	
CCc1c(C(=O)NCc2ccccn2)csc1C	16580415	MEFYKSWVESHEEK-UHFFFAOYSA-N	260.362	2.944	0	50	CFAA	
CCCCCOc1ccc(NC(=O)/C=C/C(=O)O)cc1	2496453	ZZRABWHQUHBXTO-MDZDMXLPSA-N	277.320	2.835	0	50	CFAA	
Cc1nc(CCn2ccnc2-c2cc[nH]c(=N)c2)sc1C	1857705701	RLVVPTNWLJZGKP-UHFFFAOYSA-N	299.403	2.674	0	50	CFAA	
Cc1nnccc1NC(=O)N[C@@H]1CCCc2ccccc2C1	930815296	BXCDBKBDVODKMZ-OAHLLOKOSA-N	296.374	2.854	0	50	CFAA	
CCC1(c2nc(-c3cn(C)c4ccccc34)no2)COC1	1875262512	HENSJGBYEDFVKX-UHFFFAOYSA-N	283.331	2.906	0	50	CFAA	
Cc1ccccc1-n1cc(OCc2ccncn2)cn1	1875308014	PUYUOKLJYGTUBF-UHFFFAOYSA-N	266.304	2.550	0	50	CFAA	
CC(C)c1cc(Oc2ccc3[nH]nc(C(=O)O)c3c2)ncn1	1875300008	HDDFCDZEVMGLNG-UHFFFAOYSA-N	298.302	2.967	0	50	CFAA	
Cc1ccccc1[C@H](C)C(=O)NC1CC(Cn2ccnc2)C1	1775996817	JMQLGOCZWXWMCS-FHERZECASA-N	297.402	2.890	0	50	CFAA	
COCC1(C(=O)Nc2ccncc2Br)CCC1	285832378	ZXJFFHBZJQNBLN-UHFFFAOYSA-N	299.168	2.599	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1	191435	CEMSMUYIQPCAOH-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	
CCC(CC)NC(=O)C(=O)c1c(C)[nH]c2ccccc12	2875408	NHBHIRYMWWVELA-UHFFFAOYSA-N	272.348	2.964	0	50	CFAA	
CC(C)C1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1	9195181	UUPHLAFIGRTRDS-BPCQOVAHSA-N	269.385	2.674	0	50	CFAA	
C[C@H](NC(=O)C1CC2(CC2)C1)c1ccc2n[nH]cc2c1	2325757375	YMLZWBAPXOMAFB-JTQLQIEISA-N	269.348	2.930	0	50	CFAA	
CC[C@](C)(NC(=O)c1ccnc(C)n1)c1nc(C)cs1	151084773	LGUSAIOANQFPMC-AWEZNQCLSA-N	290.392	2.605	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H](CC(=O)O)[C@H]2CCCO2)c1	341508	UXOGNZWPOHTBFS-TZMCWYRMSA-N	291.347	2.512	0	50	CFAA	
Clc1ccc2c(N3CCCNCC3)ccnc2c1	3716216	ACGOVCPNPCHPKW-UHFFFAOYSA-N	261.756	2.688	0	50	CFAA	
Cc1sc(NC(=O)c2ccco2)c(C(=O)O)c1C	3773535	WSOKASHHJIMBSX-UHFFFAOYSA-N	265.290	2.908	0	50	CFAA	
CC(C)C(=O)NCc1nc(-c2ccccc2Cl)no1	6660509	BTOBGJZZHBTOMJ-UHFFFAOYSA-N	279.727	2.662	0	50	CFAA	
CC[C@@H]1CCCCN1C(=O)COc1ccc2c(c1)OCO2	6728689	AKJNTDUQDFBVKN-GFCCVEGCSA-N	291.347	2.585	0	50	CFAA	
CCc1noc([C@@H](C)N(C)C[C@H](C)c2nccs2)n1	248439984	CVVQEXNSYFXLAC-VHSXEESVSA-N	280.397	2.885	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2ccc(C(=O)O)cc21	113930684	ZUMGCXBQQOWLQS-GFCCVEGCSA-N	277.320	2.897	0	50	CFAA	
CCC[C@H]1COCCN1Cc1ccc(NC(C)=O)cc1	65404620	BPAHRVLKKRDJSG-INIZCTEOSA-N	276.380	2.646	0	50	CFAA	
O=C(CCNC(=O)c1ccccc1)Nc1ccccc1F	10463252	MSRFFFKIOZFQTP-UHFFFAOYSA-N	286.306	2.584	0	50	CFAA	
CCCCOCCC(=O)Nc1ccc(NC(C)=O)cc1	22204579	DEJOKKAVTVVETJ-UHFFFAOYSA-N	278.352	2.790	0	50	CFAA	
CCc1cccc(NC(=O)NCCNc2ccc(C)nn2)c1	67629625	KNLBQSIZFLEJHM-UHFFFAOYSA-N	299.378	2.581	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1	178493	BHGTWWPQQDXYSJ-UHFFFAOYSA-N	259.236	2.807	0	50	CFAA	
CN1CC[C@@H](CNC2CCSCC2)[C@@H]1c1cccnc1	328652637	WOAVWUBPYMARQQ-HOCLYGCPSA-N	291.464	2.560	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)c1nn[nH]c1-c1ccccc1	188422518	PTQSDFRSWWBQME-YPMHNXCESA-N	284.363	2.780	0	50	CFAA	
COc1cccc(-c2nc(Br)cs2)n1	214466445	QDSWVOIIURHOFF-UHFFFAOYSA-N	271.139	2.976	0	50	CFAA	
Cc1noc(-c2ccc(N(C)Cc3nccs3)nc2)n1	39363367	UYXHUUVMHNMUNJ-UHFFFAOYSA-N	287.348	2.533	0	50	CFAA	
CC(C)c1cccc(OCC(=O)N2CC[C@@H](N)C[C@@H]2C)c1	236794912	DNWGXADNNGRNIF-DZGCQCFKSA-N	290.407	2.527	0	50	CFAA	
C[C@@H]1C[C@H](c2cccnc2)N(C(=O)c2cccc(CO)c2)C1	335759959	XGYQUUPCYYJNIT-CXAGYDPISA-N	296.370	2.797	0	50	CFAA	
CCN(C(=O)CCOC)c1ccc(Cl)cc1F	241515734	OHNZHQZCXWFRFG-UHFFFAOYSA-N	259.708	2.869	0	50	CFAA	
O=C(NCCc1nccc(-c2ccccc2)n1)C1CC=CC1	220338865	ILTQLKKSQADLTR-UHFFFAOYSA-N	293.370	2.769	0	50	CFAA	
CC[C@@H]1[C@@H](NC(=O)c2nc(C(C)C)cs2)[C@@H]2CCO[C@@H]21	222401137	FPBJPPUWOIVCER-LYIQGSDWSA-N	294.420	2.810	0	50	CFAA	
CCOc1ccnc(-c2ccc(-c3cc[nH]n3)cc2)n1	426465058	BVVABWDCIAQYLH-UHFFFAOYSA-N	266.304	2.932	0	50	CFAA	
Cc1cc(C(=O)NC2CCN(C3CC3)CC2)c(F)cc1F	175972635	DEZHRRXODDAGQZ-UHFFFAOYSA-N	294.345	2.630	0	50	CFAA	
C[C@H](C(=O)N1CCc2c([nH]c3ccccc23)C1)n1cccn1	89362494	IXMBPOAEDMJXCZ-GFCCVEGCSA-N	294.358	2.510	0	50	CFAA	
CC1=CCN(C(=O)N[C@@H](C)c2csc(C)n2)CC1	335715914	CHAMJIIVYXNBHJ-JTQLQIEISA-N	265.382	2.874	0	50	CFAA	
CN(c1ccccc1)c1ccccc1C(=O)N1CC[C@H](N)C1	237064586	BBFPAEVECOBUAK-AWEZNQCLSA-N	295.386	2.628	0	50	CFAA	
CCOc1cc(Br)ccc1C(=O)OC	97756853	CRXZTQBVPPEJPV-UHFFFAOYSA-N	259.099	2.634	0	50	CFAA	
OCc1cccc(C[C@@H]2CCN(Cc3cccnc3)C2)c1	91665763	LOPIGOYPJRIOKD-INIZCTEOSA-N	282.387	2.639	0	50	CFAA	
CC(C)Cc1ccc(-c2nc(N(C)C)n(C)n2)cc1	426406351	XASAGAOHZVPHDS-UHFFFAOYSA-N	258.369	2.747	0	50	CFAA	
O=C(Nc1ccc(-c2ncon2)cc1)OCC(F)(F)F	238850856	CZSKDXZNDFKAPY-UHFFFAOYSA-N	287.197	2.847	0	50	CFAA	
CN(CC[C@H](O)c1ccccc1)c1cc(C2CC2)ncn1	91326242	BWFDPOOKIUJIMQ-INIZCTEOSA-N	283.375	2.914	0	50	CFAA	
COc1cccc([C@@H]2CCN2CCn2cc(Cl)cn2)c1	244866344	VUIVFQVDAYXJCJ-HNNXBMFYSA-N	291.782	2.992	0	50	CFAA	
CC(C)(C)Oc1ccc(CNC(=O)Nc2ccon2)cn1	183529549	KRCARGUPBQKVGT-UHFFFAOYSA-N	290.323	2.569	0	50	CFAA	
O=C(C[C@H]1C=CCC1)NCc1n[nH]c2c1CCCCC2	584899379	NEXBUJVDHCCEBQ-LBPRGKRZSA-N	273.380	2.651	0	50	CFAA	
COc1cccc(F)c1CN1C[C@@H]2CCC[C@H](C1)CN2C	670468910	MDXQEDNCECYWHF-KBPBESRZSA-N	292.398	2.750	0	50	CFAA	
Cc1ccncc1C(=O)Nc1c(C)c(C)cc2nc(O)[nH]c12	952864617	KROOFWSUZWNEEG-UHFFFAOYSA-N	296.330	2.841	0	50	CFAA	
COc1c(Br)cncc1Br	77031753	VITQLRNAXLKYCU-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	in-vitro
Cc1c[nH]cc1C(=O)N1CC[C@@](C)(C(=O)OC(C)(C)C)C1	408520365	AZZKAQCMQVJUSD-MRXNPFEDSA-N	292.379	2.517	0	50	CFAA	
CC(C)[C@H](C)C(=O)N1CCc2c(F)ccc(C(=O)O)c2C1	630240330	JUYLGWSHBHTVAZ-JTQLQIEISA-N	293.338	2.701	0	50	CFAA	
Cc1cccc(C)c1NCc1cn(Cc2ccon2)nn1	630598351	PNLYQPINPLUGQB-UHFFFAOYSA-N	283.335	2.543	0	50	CFAA	
C[C@@]1(C(N)=O)CCCCN1Cc1coc(-c2ccccc2)n1	185895811	NKXCFHRKYRHYEX-KRWDZBQOSA-N	299.374	2.572	0	50	CFAA	
CCOc1cccc(NC(=O)c2cnn(CC3CC3)c2)c1	630784397	FVALZCDXFHXXHC-UHFFFAOYSA-N	285.347	2.944	0	50	CFAA	
CSc1ccc(C)c(NC(=O)N2CCCN(C)CC2)c1	272371178	PMKGKLZGMRXNGI-UHFFFAOYSA-N	293.436	2.886	0	50	CFAA	
C[C@@H](C(=O)OCc1ccsc1)N(C)CC(F)(F)F	170619580	SAFBZYIQPMYXOV-QMMMGPOBSA-N	281.299	2.674	0	50	CFAA	
C[C@@H]1CCSCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	192355892	SRCFDMOLGYUWJD-MROQNXINSA-N	251.395	2.553	0	50	CFAA	
O=C(O)[C@@H](c1ccsc1)N1CCO[C@H](c2ccco2)C1	652436693	VEWRBDMPGSIBKB-QWHCGFSZSA-N	293.344	2.540	0	50	CFAA	
COCCN(C[C@@H]1CC=CCC1)C(=O)c1ccco1	195580273	CAVBNURDFYGOQU-CYBMUJFWSA-N	263.337	2.725	0	50	CFAA	
CO[C@H]1C[C@@H]1C(=O)Nc1cc(C)n(C2CCCCC2)n1	1615037474	NMENVDXIHUWCOB-STQMWFEESA-N	277.368	2.670	0	50	CFAA	
Cc1cc(NCc2nnc(-c3ccccc3)n2C)nc(C)n1	1615615360	PIXCABCRLQBRBZ-UHFFFAOYSA-N	294.362	2.501	0	50	CFAA	
Fc1cccc(Cl)c1CC1CN(Cc2cncnc2)C1	1616028656	SHHJKPRSUSGUNJ-UHFFFAOYSA-N	291.757	2.944	0	50	CFAA	
Cc1cc(N[C@@H]2CCCCNC2=O)nc2ccccc12	229217	OXCVOSXAQUUJFW-CQSZACIVSA-N	269.348	2.624	0	50	CFAA	
COc1ccccc1CCN[C@@H]1CCCC[C@H]1OC	248057	UCPUZQNWLLHCMH-GDBMZVCRSA-N	263.381	2.785	0	50	CFAA	
CSCC(=O)Nc1ccnn1[C@@H](C)c1ccccc1	1506398358	LLLRTAVXEKWRMY-NSHDSACASA-N	275.377	2.794	0	50	CFAA	
COc1ccccc1[C@@H](C)N(C)C(=O)c1cncnc1C	1506421223	HEPZNDKGZQMXEA-GFCCVEGCSA-N	285.347	2.627	0	50	CFAA	
COc1ccccc1C[C@@H](C)NCC(C)(C)CN(C)C	2499015	AQSJXSUFNUALAG-CQSZACIVSA-N	278.440	2.804	0	50	CFAA	
CC1=CC2(CCN(CCn3cc(Cl)cn3)CC2)OCC1	1704298090	FKIGTNJOOXENLJ-UHFFFAOYSA-N	295.814	2.738	0	50	CFAA	
Cc1nccc(NCc2ccc3nc(C)[nH]c3c2)n1	1704304936	PDPJRPKLTHMJOG-UHFFFAOYSA-N	253.309	2.582	0	50	CFAA	
Cc1nn(CCSc2ccccc2Cl)c(=O)o1	585132943	ITTYHXZVFGNYJT-UHFFFAOYSA-N	270.741	2.590	0	50	CFAA	
CCCN1CCC(NCc2ccc(OC)cc2)CC1	4989206	UCGKCIFISPMLPP-UHFFFAOYSA-N	262.397	2.659	0	50	CFAA	
O=C(NCc1ccc2c(c1)CCCC2)[C@H]1CC2CCN1CC2	1775982105	HTGMZYICYRZTOU-GOSISDBHSA-N	298.430	2.666	0	50	CFAA	
CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)CC	5156959	JXSXEBAEILLRMJ-UHFFFAOYSA-N	286.375	2.985	0	50	CFAA	
O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc3ncnn3cc21	12653461	RBRWXRMPBPZWTG-JTQLQIEISA-N	298.733	2.690	0	50	CFAA	
C[C@@H]1C[C@@](CCN)(Cc2ccccc2)[C@@H](C)CN1C	13510381	RYJLDVIZDHEQLN-UXLLHSPISA-N	260.425	2.924	0	50	CFAA	
COc1cccc(C[C@@H]2C(=O)Nc3ccccc32)c1	15017124	HTCZUIWPAZEALN-AWEZNQCLSA-N	253.301	2.974	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@@H](CC(=O)O)[C@@H]2CCCO2)c1	16310079	PSCNFQWWGWDCQU-KBPBESRZSA-N	291.347	2.512	0	50	CFAA	
O=C(COc1ccc(F)cc1)N1CCc2ccccc21	350480	PGSDZQFBMHNPFI-UHFFFAOYSA-N	271.291	2.794	0	50	CFAA	
CC[C@@H](C)C(=O)N1CCC[C@](CO)(c2ccccc2)C1	225765166	XKJDEEOOPXPBDA-PBHICJAKSA-N	275.392	2.585	0	50	CFAA	
COc1ccccc1CNCc1ccc(C(=O)O)s1	6806464	YUZDHOMBWNZAGB-UHFFFAOYSA-N	277.345	2.745	0	50	CFAA	
Cc1cnc(C(=O)NC[C@@H]2CCC3(CCCC3)O2)c(C)c1	847258873	KCJJYIODMSTHQC-AWEZNQCLSA-N	288.391	2.920	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC[C@@H]2CC[C@@H](C)O2)c1	128053253	DJTALOJVMYTTGH-DYEKYZERSA-N	279.380	2.922	0	50	CFAA	
Cc1cc(NC(=O)N2CC[C@@H](Cc3nccs3)C2)on1	1875271357	WQEGNSRRTYCMKP-JTQLQIEISA-N	292.364	2.536	0	50	CFAA	
C[C@H]1[C@@H](NCc2cccc(-c3cnco3)c2)CCN1C	1875319660	MPBSFPVOWVGCPJ-WFASDCNBSA-N	271.364	2.524	0	50	CFAA	
C[C@H](N[C@H]1CC[C@@H](O)CC1)c1cc2cnccc2o1	895515353	FCWBOAICPVZHJN-WCFLWFBJSA-N	260.337	2.782	0	50	CFAA	
NC1(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2)CCCCC1	170048009	GHETVOZRGONORR-HUUCEWRRSA-N	272.392	2.568	0	50	CFAA	
CCNc1ncc(C(=O)NCc2ccc(OC)cc2)s1	176963017	FSILUCXGHJWRHT-UHFFFAOYSA-N	291.376	2.514	0	50	CFAA	
Cc1nc(NCCCc2ncc[nH]2)c2sccc2n1	92046287	ZWFSXJHHSOTKOJ-UHFFFAOYSA-N	273.365	2.768	0	50	CFAA	
CN(Cc1noc(C2CC2)n1)Cc1ccc(Cl)o1	823709300	UPGQNRFRHZLVNQ-UHFFFAOYSA-N	267.716	2.825	0	50	CFAA	
c1csc(CCNC2CSCCSC2)c1	952960475	GHAJWYHDNXQIPZ-UHFFFAOYSA-N	259.465	2.729	0	50	CFAA	
CCOC(=O)CC(=O)Cc1ccc(Br)cc1	2518205	BRYNITBKFYVFBV-UHFFFAOYSA-N	285.137	2.514	0	50	CFAA	
C[C@@]1(C(=O)O)CCCC[C@@H]1NCc1cc(Cl)cnc1O	2325796456	RKIGEGORYKTCHW-SMDDNHRTSA-N	298.770	2.564	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2cccs2)c(OC)c1	241820	DJUPYYONGFLTBS-UHFFFAOYSA-N	299.373	2.566	0	50	CFAA	
Cc1oc(CSC[C@H]2CCCO2)cc1C(=O)O	275111	GBNFJRLLOAGPHB-SECBINFHSA-N	256.323	2.698	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1	309371	MIDYTIAPNBHEPW-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
Cc1cccc(C)c1NC(=O)OCc1ccc[n+]([O-])c1	392507	NJZUXOVFYSJISX-UHFFFAOYSA-N	272.304	2.686	0	50	CFAA	
CC(C)(C)[C@@]1(C)O[C@](O)(C(Cl)(Cl)Cl)CC1=O	447568	SJSIIHVRYUXQIQ-IUCAKERBSA-N	289.586	2.839	0	50	CFAA	
CCC(C)(C)NC(=O)c1ccc(OC)cc1OC	620379	BUERNUDDIGNFIK-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	
COc1ccc(C(=O)Oc2ccc(C=O)cc2OC)cc1	1438891	VEHXKUNAGOJDJB-UHFFFAOYSA-N	286.283	2.736	0	50	CFAA	
CCC(CC)C(=O)N1CCN(c2ccc(F)cc2)CC1	2746508	AYSMRJSEJUYKHX-UHFFFAOYSA-N	278.371	2.911	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/NCc1cccc(F)c1	3877182	VLTLUTDCGIVTJV-UVTDQMKNSA-N	268.291	2.909	0	50	CFAA	
O=C([C@H]1CCCN(Cc2ccccc2F)C1)N1CCCC1	4745016	DYBZXWAOEUFSKX-HNNXBMFYSA-N	290.382	2.660	0	50	CFAA	
CCc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21	4842777	XPSWMZQWJFUDSX-UHFFFAOYSA-N	296.326	2.796	0	50	CFAA	
COc1ccc(CC(=O)Nc2nc(C)c(C)s2)cc1	7685733	VIGODXIMAOWREW-UHFFFAOYSA-N	276.361	2.950	0	50	CFAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)o1	225199053	YYQRDTSEBYZFNO-AGIUHOORSA-N	291.347	2.534	0	50	CFAA	
O=C(NC[C@@H]1CCc2ccccc21)NC1CCCC1	111419648	QDXCKSYVTSPHDT-ZDUSSCGKSA-N	258.365	2.958	0	50	CFAA	
Cc1cccc2ncnc(N3CCC([C@@H]4CCCN4)CC3)c12	420216437	MRCULSNERVBBDC-HNNXBMFYSA-N	296.418	2.907	0	50	CFAA	
CC1CCN(CCN(C(=O)c2cccnc2)C(C)C)CC1	67654168	HILPMVVRDMBILY-UHFFFAOYSA-N	289.423	2.664	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H]3CCCN3C[C@H]2C)ccc1Cl	246826898	ZENGWXLZRRVGOF-OCCSQVGLSA-N	292.810	2.957	0	50	CFAA	
CN(Cc1cc2cc(F)ccc2[nH]1)Cc1nccn1C	67909713	IQRJPFGAKXCISH-UHFFFAOYSA-N	272.327	2.673	0	50	CFAA	
CC(C)NC(=O)C1CCN(Cc2ccccc2F)CC1	20169615	FETCLSUWJIWUPC-UHFFFAOYSA-N	278.371	2.562	0	50	CFAA	
CO[C@](C)(c1noc(-c2cn3ccnc3s2)n1)C1CC1	350425868	ZQRXQLHFSNAOFX-ZDUSSCGKSA-N	290.348	2.717	0	50	CFAA	
Cc1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O	482876	SNNILDHSVZUQFX-UHFFFAOYSA-N	295.294	2.520	0	50	CFAA	
Cn1nc(C(=O)NC2CCCC2)c(Cl)c1C(F)(F)F	2775057	CLOADMDOBADAJB-UHFFFAOYSA-N	295.692	2.765	0	50	CFAA	
C[C@@H](c1ccccc1)N1CCO[C@](C)(c2cnn(C)c2)C1	230125457	WGWDMBICIBRNAI-YOEHRIQHSA-N	285.391	2.729	0	50	CFAA	
Cc1n[nH]c(C)c1CN(Cc1ccncc1)C1CC1	215930678	PTVQFUKZIYNFRM-UHFFFAOYSA-N	256.353	2.586	0	50	CFAA	
c1ccc([C@@H]2CN(c3ccnc(C4CC4)n3)CCO2)cc1	171813609	KZSRTHMCOQUYJT-HNNXBMFYSA-N	281.359	2.932	0	50	CFAA	
CO[C@@H](C)c1ccc(-c2cc(C(N)=O)ccn2)cc1	32534901	APXSYYZFTPIEKO-JTQLQIEISA-N	256.305	2.555	0	50	CFAA	
C[C@@H]1OCC[C@@H]1S(=O)(=O)Cc1c(F)cccc1Cl	126250453	ITPHFOKUHBTENX-UFBFGSQYSA-N	292.759	2.571	0	50	CFAA	
CC(C)(C)[C@@H](CN)NC(=O)Cc1cccc2ccccc12	261600930	YTZORNHTBCBOFY-MRXNPFEDSA-N	284.403	2.872	0	50	CFAA	
COc1ccc(Cc2noc([C@@H]3CC34CCNCC4)n2)cc1	261763381	MOXBTLIKDJOAHO-AWEZNQCLSA-N	299.374	2.526	0	50	CFAA	
C[C@@H](CNC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)O	237317661	PWCBJCPRFZAVNZ-VIFPVBQESA-N	291.278	2.536	0	50	CFAA	
O=C([C@@H]1C[C@@H]1C1CCCCC1)N1CCC2(CCNCC2)C1	334196504	KWYCHXIXGXXGES-HZPDHXFCSA-N	290.451	2.805	0	50	CFAA	
O=C([C@@H]1CC[C@@H](O)C1)N1Cc2ccccc2C2(CCC2)C1	376038972	LYMAXZFDPNIRHZ-UKRRQHHQSA-N	285.387	2.612	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC[C@@H]1c1cccnc1	334433721	MWXCEFXPPICKCD-CQSZACIVSA-N	255.321	2.695	0	50	CFAA	
CO[C@@H]1Cc2ccccc2N(C(=O)c2cccs2)C1	283286522	MKKPBZSEAPIFRT-GFCCVEGCSA-N	273.357	2.966	0	50	CFAA	
O[C@@H]1C(Br)=CC23C=CC=CC12C=CC=C3	45028173	NFUCVMDRVBXIRE-PNESKVBLSA-N	263.134	2.865	0	50	CFAA	
CC[C@H](N)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1	177970427	QSPOTVYNAFDNEQ-MSOLQXFVSA-N	294.398	2.898	0	50	CFAA	
Nc1snnc1-c1cccc(Br)c1	95496032	QPLBCGONITXFFX-UHFFFAOYSA-N	256.128	2.550	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCC1)[C@H]1C=C[C@H]2C12CC2	239412336	SOLCOTTVCGROPN-MQYQWHSLSA-N	271.360	2.516	0	50	CFAA	
CCn1ccnc1C1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1	95524440	KXFINJUBWJLYKY-VNQPRFMTSA-N	299.418	2.821	0	50	CFAA	
C1CCC(N2CCC(c3nc([C@@H]4CCOC4)no3)CC2)C1	96163561	RXEFHBCUAHSFRC-CYBMUJFWSA-N	291.395	2.696	0	50	CFAA	
CC(C)Oc1ccc(-c2ccccc2CN(C)C)nn1	97570882	JSLVARRRBISGMV-UHFFFAOYSA-N	271.364	2.992	0	50	CFAA	
C[C@H]1CCC(=O)C[C@H]1n1cc(Br)cn1	725362767	WDXHZAMEZKAWDP-OIBJUYFYSA-N	257.131	2.576	0	50	CFAA	
Cn1c(C2CCN([C@H]3CCCOC3)CC2)nc2ccccc21	584898825	DOQUHBLSBRGOHX-HNNXBMFYSA-N	299.418	2.932	0	50	CFAA	
Cc1nc2ccc(CN[C@H](C)CN3CCCCC3)cc2[nH]1	670468730	IYMSXVNLEGHVPG-CYBMUJFWSA-N	286.423	2.835	0	50	CFAA	
O=C(N[C@@H]1CCCc2ccccc21)c1ccns1	1514691303	LSOKTJVSDADVTN-GFCCVEGCSA-N	258.346	2.951	0	50	CFAA	
CSCC[C@@H](N)c1nc(C)nn1-c1ccccc1C	952860124	FOEURDRBNAAXLF-GFCCVEGCSA-N	276.409	2.637	0	50	CFAA	
CN1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(Cl)cc1F)C2	1565525335	QRSNUYMUIWABOH-JQWIXIFHSA-N	296.773	2.645	0	50	CFAA	
CSC[C@@H](C)C(=O)Nc1cc(C)c(O)cc1C	302044714	WGYSDBNQACQDQR-SNVBAGLBSA-N	253.367	2.947	0	50	CFAA	
CN(Cc1cccs1)C(=O)Cn1ccc(C(C)(C)C)n1	408518621	QEYXLYSOTJQGMG-UHFFFAOYSA-N	291.420	2.901	0	50	CFAA	
O=C([C@H]1C[C@@H]1c1ccc(F)c(F)c1)N1CCCCO1	170603962	QEWCRFFRVIEUDK-MNOVXSKESA-N	267.275	2.622	0	50	CFAA	
O=C(c1cccnc1)N1CCC(c2ccc(F)cn2)CC1	636236372	CVOAMMKNQMGYOF-UHFFFAOYSA-N	285.322	2.636	0	50	CFAA	
C[C@@H](NC(=O)Nc1cnns1)c1ccc(F)cc1F	190784609	YIGOVYOEECFVDB-ZCFIWIBFSA-N	284.291	2.699	0	50	CFAA	
COc1cc(CN[C@@H]2CCc3c(cccc3OC)C2)ccn1	192438793	NVSAPUMBGQMMLG-OAHLLOKOSA-N	298.386	2.746	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@H](CO)c3ccccc32)n1	583651198	IXBUPFTVNOCTDH-GFCCVEGCSA-N	283.331	2.518	0	50	CFAA	
Cc1ccc([C@H](C)N[C@H]2CCO[C@@]3(CCOC3)C2)c(C)n1	678611157	BMLYHNLWLWYIPT-ZOBUZTSGSA-N	290.407	2.687	0	50	CFAA	
CCn1c(C)cc(C(=O)N2CCCC[C@@H]2CC(=O)O)c1C	679397811	UUCWRSXEZYJLTR-CYBMUJFWSA-N	292.379	2.594	0	50	CFAA	
Cc1c(NC(=O)c2cccc(C3CC3)c2)cnn1C	568412430	USEDWHVIOQJRPF-UHFFFAOYSA-N	255.321	2.858	0	50	CFAA	
C[C@H]1COc2ccc(C(=O)N3CCOC4(CCC4)C3)cc21	1614950172	LDJNPYLVZPSKAL-LBPRGKRZSA-N	287.359	2.578	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3cccc(Cl)c3F)C[C@@H]2C1	1775981805	WSDMJOMDZNVRSP-ZSBIGDGJSA-N	269.747	2.682	0	50	CFAA	
COc1ccc(NC(=O)c2cccnc2)cc1Cl	145445	VRDHSPFDAUFANO-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
CN1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1	279568	XLUPAIBNARAKKD-UHFFFAOYSA-N	293.842	2.556	0	50	CFAA	
CCCC[C@H](c1cccnc1)N(C)C(=O)c1[nH]nnc1C	1506427615	ODZNDWVFMHIOHD-CYBMUJFWSA-N	287.367	2.512	0	50	CFAA	
COc1ccc(F)cc1-c1c(C)nc2n[nH]c(N)c2c1C	1506422679	BHRFQMREBRWCJB-UHFFFAOYSA-N	286.310	2.972	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCC[C@H](O)C2)cc1C	227514009	LCLXDXZERQWTPX-ZFWWWQNUSA-N	261.365	2.584	0	50	CFAA	
O=C(C[C@H]1CC(=O)Oc2ccccc21)NCc1ccccc1	5078286	MGFRBEFHXXRMQQ-AWEZNQCLSA-N	295.338	2.786	0	50	CFAA	
Cc1cc(OCc2nnc(S)n2C)ccc1Cl	5730342	XOSWEMQNUIVMSL-UHFFFAOYSA-N	269.757	2.645	0	50	CFAA	
O=C(CNC(=O)c1ccco1)Nc1cccc2ccccc12	15565498	GGTFHTQTMAPMSV-UHFFFAOYSA-N	294.310	2.801	0	50	CFAA	
CSCc1cccc(CNC(=O)[C@H]2CCO[C@@H]2C)c1	225468831	IBOGRWIWZSIHQV-RISCZKNCSA-N	279.405	2.591	0	50	CFAA	
CCc1noc([C@H](C)Nc2ccc3c(c2)CCC(=O)N3)n1	114747249	YIUOBYVPMJCJMF-VIFPVBQESA-N	286.335	2.690	0	50	CFAA	
CNC[C@H](C)CNC(=O)[C@@H](C)c1cc2ccccc2o1	237136053	XXBTZDPKXZFCDB-RYUDHWBXSA-N	274.364	2.508	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)cc1	10384232	JRDUHCQHWWEBQK-XHSDSOJGSA-N	277.408	2.998	0	50	CFAA	
Cc1cccc([C@H](C)CNC(=O)NC[C@@H]2CC[C@@H](O)C2)c1	248869431	CQFRWMCYSOKCAE-IIAWOOMASA-N	290.407	2.559	0	50	CFAA	
Cc1cccc(C(C)(C)NC(=O)[C@H]2CCc3cncn3C2)c1	568876872	TWNCVFQHLGTNAU-AWEZNQCLSA-N	297.402	2.805	0	50	CFAA	
CCN1CCC(NC(=O)c2cccc(C(F)F)c2)CC1	264307166	UBBIBJPHQXFAJP-UHFFFAOYSA-N	282.334	2.838	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NCc1ccccc1-c1ncc[nH]1	828121089	KYFREUZZAKQJJY-CYBMUJFWSA-N	269.348	2.739	0	50	CFAA	
COc1cc(C)ccc1-c1csc(CS(C)(=O)=O)n1	864096855	KZZCFWPOZRDCOL-UHFFFAOYSA-N	297.401	2.672	0	50	CFAA	
CN(C(=O)c1cc2ccncc2c(O)n1)C(C1CC1)C1CC1	1875292260	BNUYUKHBQLTACG-UHFFFAOYSA-N	297.358	2.596	0	50	CFAA	
c1cnc2ccc(OC[C@H]3C[N@]3C3CCC3)cc2c1	1875378451	DBXCAXCIGHOGOB-RDTXWAMCSA-N	254.333	2.850	0	50	CFAA	
Cn1cc(NCc2nccn2C2CC2)c(-c2ccco2)n1	895595689	RGHMJPOGDKBONR-UHFFFAOYSA-N	283.335	2.824	0	50	CFAA	
CC(=O)c1c(F)cccc1N1CCN2CCCC[C@H]2C1	252667002	FFCVUTOJTWDAFC-ZDUSSCGKSA-N	276.355	2.703	0	50	CFAA	
c1ccc(C2CCN(Cc3ncccn3)CC2)cc1	191890507	SMRRMLSZCGOYFW-UHFFFAOYSA-N	253.349	2.856	0	50	CFAA	
CC[C@H](COC)NCc1c(Cl)cncc1Cl	865471969	XNWGINOESMPXSR-MRVPVSSYSA-N	263.168	2.903	0	50	CFAA	
COc1ccc(/C=C/C(=O)n2cc(C)nc2C)cc1OC	4149851	FAGXOFIGQPBHFB-SOFGYWHQSA-N	286.331	2.871	0	50	CFAA	
CNC(=O)c1cccnc1-c1nc2ccccc2s1	5452054	LONIEZPITREVKY-UHFFFAOYSA-N	269.329	2.718	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)[C@H]2COc3ccccc3O2)[C@@H]1C	245228439	YFOLZZJWKMGGBD-NFFDBFGFSA-N	289.375	2.767	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2cccc(O)c2)c1	138823	ZQYLYQYXQLEFMQ-UHFFFAOYSA-N	271.272	2.570	0	50	CFAA	
O=C(Cc1ccccc1)Nc1nnc(C(F)(F)F)s1	291332	BAWOIJQLZSZNFN-UHFFFAOYSA-N	287.266	2.738	0	50	CFAA	
Cc1nnc(NC(=O)[C@@H](C)Oc2ccccc2C)s1	364773	MGCOXPKQOJSKGN-SECBINFHSA-N	277.349	2.561	0	50	CFAA	
CN(C)CCOC(=O)Nc1cccc2ccccc12	396576	PNXZBYZJFQNPKV-UHFFFAOYSA-N	258.321	2.950	0	50	CFAA	
NC(=S)Nc1nnc(-c2ccc(Cl)cc2Cl)o1	408516	NHSYOVVWWKSDOS-UHFFFAOYSA-N	289.147	2.699	0	50	CFAA	
O=C(O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1	463352	MABSQLAZFKACAE-UHFFFAOYSA-N	280.283	2.531	0	50	CFAA	
O=C(NCc1cccnc1)Nc1ccc(F)cc1F	609620	LZGBONBIPINSCH-UHFFFAOYSA-N	263.247	2.682	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1	620598	CXLLBSBWYFCTHU-UHFFFAOYSA-N	260.337	2.661	0	50	CFAA	
CCCCNC(=O)Oc1cccc(N2CCCC2=O)c1	2900709	YTZNFHWYSJMWER-UHFFFAOYSA-N	276.336	2.702	0	50	CFAA	
Cc1ccccc1C(=O)NCCSc1ccccn1	2979969	RDAXWEKROOHUIJ-UHFFFAOYSA-N	272.373	2.912	0	50	CFAA	
CN(C)C(=O)c1ccccc1-c1ccccc1C(=O)O	3681399	WSCCCPKIORINRC-UHFFFAOYSA-N	269.300	2.754	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)NCc1cccnc1	4117172	FHYLHSQITMXELG-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
CCn1c(CCNC(=O)c2ccco2)nc2ccccc21	4386801	HEIBFQMWEYXBQC-UHFFFAOYSA-N	283.331	2.622	0	50	CFAA	
O=Cc1cccc(OCc2ccc(C(=O)O)cc2)c1	4739236	LIAZFMKEURAOBZ-UHFFFAOYSA-N	256.257	2.776	0	50	CFAA	
CCCCc1ccc(NC(=S)NN2CCOCC2)cc1	8683472	SJHLDWBNOZHZKI-UHFFFAOYSA-N	293.436	2.563	0	50	CFAA	
O=C(O)c1ccccc1C(=O)OCCCc1ccncc1	8701007	OCEBITIWQABSTM-UHFFFAOYSA-N	285.299	2.569	0	50	CFAA	
CCCc1c(O)nc(SCc2ccccc2)[nH]c1=O	9031514	ISBMBIOIDLEZFK-UHFFFAOYSA-N	276.361	2.720	0	50	CFAA	
O=C(Nc1cnn(-c2ccccc2)c1)c1cc(C2CC2)[nH]n1	348202737	MVFHRPIWBWTYAJ-UHFFFAOYSA-N	293.330	2.725	0	50	CFAA	
CCc1ncc(CN2CCOC[C@@H](C3CCC3)C2)s1	430114084	BHYFYKRESFTANN-ZDUSSCGKSA-N	280.437	2.954	0	50	CFAA	
Cc1nc([C@@H]2CCCN(C)C2)n(-c2cccc(F)c2)n1	65380708	STNLELBYSAKUSD-GFCCVEGCSA-N	274.343	2.524	0	50	CFAA	
COc1ccc(C)cc1NC(=O)c1cc(C)cc(O)n1	328596253	ZEEMFRYJTBQOPF-UHFFFAOYSA-N	272.304	2.665	0	50	CFAA	
O=C1NCCc2cc(OCc3cc(F)ccc3F)ccc21	351895196	BLSMQVQRYKKJPU-UHFFFAOYSA-N	289.281	2.830	0	50	CFAA	
O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1cc2c(s1)CCC2	229384500	AEDDVQPWBFHVIR-OLZOCXBDSA-N	290.432	2.593	0	50	CFAA	
O=C(N[C@H]1CC[C@H](c2cccc(F)c2)C1)c1cn[nH]c1	279900837	FOIBWQDWXBMTDM-FZMZJTMJSA-N	273.311	2.615	0	50	CFAA	
Cc1cc(C)nc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)n1	408038672	OLFGFNLDQNLNGR-AVGNSLFASA-N	259.353	2.858	0	50	CFAA	
FC(F)(F)CCc1ccnc(NCC2CCOCC2)n1	71498824	GTIFPZQVFGYRMX-UHFFFAOYSA-N	289.301	2.810	0	50	CFAA	
Cc1ccc2snc(C(=O)NC[C@H]3CCCOC3)c2c1	328589765	IUWLDMVXHUESOH-LLVKDONJSA-N	290.388	2.761	0	50	CFAA	
Cc1nnc(CN(C)C(=O)CCCCc2ccccc2)o1	216219994	BCTMSMLGABYHOG-UHFFFAOYSA-N	287.363	2.749	0	50	CFAA	
O=C(NC[C@H]1CCO[C@@H]1c1ccccc1)c1ccc[nH]1	328615802	ZKNHIDPFZJGYOU-UKRRQHHQSA-N	270.332	2.522	0	50	CFAA	
Cc1cc(NCCOc2ccccc2)n2nccc2n1	72454632	PRPNSOMGCFTMPK-UHFFFAOYSA-N	268.320	2.529	0	50	CFAA	
COc1ccc2ccccc2c1CNC(=O)[C@@H]1CCCCN1	151120280	XQLVZESUFOJTKS-INIZCTEOSA-N	298.386	2.607	0	50	CFAA	
O[C@@H]1CCN(Cc2cccc3c2OCO3)Cc2ccccc21	375246765	YRHMXMIUEBFZHS-MRXNPFEDSA-N	297.354	2.855	0	50	CFAA	
CCN(Cc1cscn1)Cc1c(C)nn(C)c1C	216259562	NXSJCIKEDHNBSV-UHFFFAOYSA-N	264.398	2.516	0	50	CFAA	
Cc1cc(Cl)ccc1CNCCNC(=O)C(C)C	128729031	WKRDCDXJTPCAGN-UHFFFAOYSA-N	268.788	2.510	0	50	CFAA	
CC(C)n1cc(C(=O)N2CCC[C@@H]2c2nccs2)cn1	77541681	JGJNHXGTRMDKEH-GFCCVEGCSA-N	290.392	2.898	0	50	CFAA	
Cn1nccc1CNc1cncc(-c2cccs2)n1	338645861	URQWLGKOOZDAQM-UHFFFAOYSA-N	271.349	2.551	0	50	CFAA	
CN(CCC[C@H]1CCCO1)C(=O)c1ccc(F)c(O)c1	221177984	DEYRBDGPCHTGRW-LBPRGKRZSA-N	281.327	2.563	0	50	CFAA	
N[C@H]1CC[C@@H](C(=O)NCCc2csc3ccccc23)C1	178429486	LMIDOZHLOQRPTQ-YPMHNXCESA-N	288.416	2.687	0	50	CFAA	
CCOC(=O)C(=O)c1ccc2cc(OC)ccc2c1	43209634	SCBFEFZUAPMQCZ-UHFFFAOYSA-N	258.273	2.594	0	50	CFAA	
C[C@]1(CNC(=O)C2[C@@H]3CCC[C@@H]23)OCCc2sccc21	291569612	OGVPACKGGJHJJF-GLKRBJQHSA-N	291.416	2.698	0	50	CFAA	
Cc1ccc(-c2cnc3ncnn3c2)c2cccnc12	426494409	UNWXSBJELUFNIN-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	
c1ncc(CN2CCC3(CC2)OCCc2ccsc23)[nH]1	335688514	RMBBQXOXCQLISV-UHFFFAOYSA-N	289.404	2.535	0	50	CFAA	
C[C@@H](C(=O)NCCCCc1ccccc1)n1ccnc1	426618109	JZZXJVZJDQHLNI-AWEZNQCLSA-N	271.364	2.583	0	50	CFAA	
CCCNc1cc(OC)c(Br)cc1N	95217884	VSIZOUCDSNRAIA-UHFFFAOYSA-N	259.147	2.862	0	50	CFAA	
Cc1nn(C)c2nc(N(Cc3ccncc3)C3CC3)sc12	96132665	SEFADYJOEGVRHE-UHFFFAOYSA-N	299.403	2.902	0	50	CFAA	
CCSc1nc(Cc2nc([C@H]3CCOC3)no2)cs1	96165660	KNAWXCLWWYZHCT-QMMMGPOBSA-N	297.405	2.733	0	50	CFAA	
CN1CCC[C@H]1CCNC(=O)Nc1ccc2ncccc2c1	95511795	GKEMPDRXVNCKRX-HNNXBMFYSA-N	298.390	2.841	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CCC[C@@H]1CN	237613548	BJJHQILCEBBQIP-GFCCVEGCSA-N	293.436	2.672	0	50	CFAA	
CC(=O)O[C@@H]1CCN(Cc2ccccc2)[C@@H](C)[C@H]1C	245238004	CESFOVNVFNXRAX-DVOMOZLQSA-N	261.365	2.849	0	50	CFAA	
OCc1cc(F)cc(Br)c1Br	263622965	CLPQOCWRYWFNKG-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
CC[C@@H](NC(=O)c1ncoc1C(C)C)c1ncc(C)[nH]1	670464113	CPLPUFFLUVIJBJ-SNVBAGLBSA-N	276.340	2.711	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)CC[C@H]1CC1(F)F	670439325	LNJVLJCHSBLYFU-LBPRGKRZSA-N	271.355	2.936	0	50	CFAA	
CCCCN1CCN(Cc2sccc2Cl)CC1=O	670442910	OJVOVSPICQWXMI-UHFFFAOYSA-N	286.828	2.846	0	50	CFAA	
C=CC(=O)NCCc1csc(-c2ccccc2)n1	1335317411	YDOMPAMZMZSXHQ-UHFFFAOYSA-N	258.346	2.655	0	50	CFAA	
COc1cc(C(=O)Nc2cc(C)ccc2NC(C)=O)ccn1	952985176	PYSFOLFYWQQLAP-UHFFFAOYSA-N	299.330	2.609	0	50	CFAA	
Cc1oc(NC(=O)[C@@H]2C[C@H]2c2ccncc2)nc1C1CC1	1361776342	NEDYBMLOQLWNCE-QWHCGFSZSA-N	283.331	2.998	0	50	CFAA	
c1ccc(Cc2nccc(NC[C@H]3CCCO3)n2)cc1	272335682	AVGCVSQIWUYQSW-CQSZACIVSA-N	269.348	2.658	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)N1C[C@H]2[C@H](C1)C2(C)C	185868507	GLVODSPKRBQJAY-QWRGUYRKSA-N	275.352	2.980	0	50	CFAA	
COC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C	168669372	LKOMMGVNCCVOEH-QWRGUYRKSA-N	271.357	2.633	0	50	CFAA	
Cc1cccc(-n2cc(C(=O)Nc3cccnc3C)nn2)c1	170646630	FZILZVPCJKEBCS-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
CC[C@@H](C)CN1CCN(Cc2ccc(OC)cc2)CC1	170659233	RPQMABYFLGFNOE-OAHLLOKOSA-N	276.424	2.859	0	50	CFAA	
O=C(O)c1coc(COc2cccc3cccnc23)n1	67934323	AFYCVTRNRKRETR-UHFFFAOYSA-N	270.244	2.500	0	50	CFAA	
CC1(C)C[C@H]1C(=O)NC1(c2ccccc2)CCOCC1	751954199	INHRKKWDEICIDH-AWEZNQCLSA-N	273.376	2.855	0	50	CFAA	
Cc1nnc2n1CCC[C@@H]2NC(=O)c1ccsc1Cl	1615557320	XVIQRCSOKLCTKC-VIFPVBQESA-N	296.783	2.566	0	50	CFAA	
CCOCC(=O)N(C/C=C/c1ccccc1)C1CC1	1506423802	WWWKDHCZBLKKOO-RMKNXTFCSA-N	259.349	2.727	0	50	CFAA	
O=C(c1scc2c1CCCC2)N1CCc2nocc2C1	1857685063	BGGRPVCHGYCWPP-UHFFFAOYSA-N	288.372	2.813	0	50	CFAA	
Cc1ncc(Cl)c(NCC2(O)CCCCC2)n1	1704309004	UWHHGGGBALOTOT-UHFFFAOYSA-N	255.749	2.546	0	50	CFAA	
NC(=O)c1ccc(NC(=O)CC2CCCCC2)cc1	4691511	CMURZHCVHBTLOL-UHFFFAOYSA-N	260.337	2.694	0	50	CFAA	
COc1ccc(-n2ccnc2CN2C[C@@H]3C[C@@]3(C)C2)cc1	1772809040	KPCBMHYSHXAIEW-GUYCJALGSA-N	283.375	2.723	0	50	CFAA	
CCOC(=O)[C@H](c1ccccc1)n1nnc2ccccc21	5326296	PZHMYSKFOGUUJL-HNNXBMFYSA-N	281.315	2.584	0	50	CFAA	
Nc1nnc(C(c2ccccc2)c2ccccc2)[nH]1	12404829	NDAOETAPGHEZNX-UHFFFAOYSA-N	250.305	2.567	0	50	CFAA	
Cc1n[nH]c2c1[C@H](c1ccccc1F)SCC(=O)N2	15670660	HDDIZAYYQKGLNK-LBPRGKRZSA-N	277.324	2.632	0	50	CFAA	
CCOc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1	402075	BVICRFJGNOHROJ-UONOGXRCSA-N	289.331	2.691	0	50	CFAA	
CC(C)O[C@H]1C[C@H](NC(=O)Cc2ccoc2)C1(C)C	331895042	AUDNGKDFRCOQBU-STQMWFEESA-N	265.353	2.530	0	50	CFAA	
CN(C)[C@H]1CCC[C@@H]1Nc1ncnc2ccc(F)cc12	439661096	LZPITNKQCRPWBX-KBPBESRZSA-N	274.343	2.664	0	50	CFAA	
O=C(N[C@H]1C=CCCC1)c1ccc(-n2cccn2)cc1	158268484	GUFCQZREDJMEAT-AWEZNQCLSA-N	267.332	2.711	0	50	CFAA	
COc1ccc(Cc2nc([C@H]3CCCOC3)no2)c(C)c1	901967569	SWKOUJLTFQCRCJ-ZDUSSCGKSA-N	288.347	2.871	0	50	CFAA	
Cc1cc(NC(=O)[C@]2(c3ccccc3)CCCO2)cnc1O	935098087	IQESLNDVNKNGKO-QGZVFWFLSA-N	298.342	2.740	0	50	CFAA	
CCn1nncc1CNC(=O)Nc1c(C)csc1Cl	952994920	ZXHLVMVLAXXQOT-UHFFFAOYSA-N	299.787	2.643	0	50	CFAA	
CC(=O)c1csc(C(=O)N2c3ccncc3C[C@H]2C)c1	1875264389	QVIYJDRCILNGNN-SECBINFHSA-N	286.356	2.937	0	50	CFAA	
Cc1csc(CNc2cccc(C(=O)NC3CC3)c2)n1	157485292	KMEYWIZHFKBUJG-UHFFFAOYSA-N	287.388	2.956	0	50	CFAA	
CCNc1nc(C(=O)N2CCC(F)(F)[C@@H](C)C2)cs1	290804083	DUSYWVLBLMIYGD-QMMMGPOBSA-N	289.351	2.692	0	50	CFAA	
CN(Cc1cccc(O)c1)C(=O)c1cccn1C1CC1	584884787	GZJPHVUQJHEPFX-UHFFFAOYSA-N	270.332	2.801	0	50	CFAA	
CCCN1CC[C@@H](Nc2cnc3ccccc3n2)C1	389285702	VXEWYSLAYNUHOP-GFCCVEGCSA-N	256.353	2.526	0	50	CFAA	
CN(Cc1ccc2nsnc2c1)C(=O)NC(C)(C)C	827884241	JBKRUBVMWGJTCU-UHFFFAOYSA-N	278.381	2.631	0	50	CFAA	
C[C@H]1OCC[C@@]1(F)C(=O)Nc1cccc2c1N(C)CCC2	2325783561	GUMUBFAMLFFSOJ-BZNIZROVSA-N	292.354	2.525	0	50	CFAA	
c1ccc(-c2nc(N[C@@H]3CCNC3)c3ccsc3n2)nc1	872776123	WIGPKUYEUPOPII-SNVBAGLBSA-N	297.387	2.527	0	50	CFAA	
O=C1CS[C@H](c2ccccc2)N1C[C@@H](O)c1ccccc1	186819	DXPPNENPUZKTGC-NVXWUHKLSA-N	299.395	2.994	0	50	CFAA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccco2)NC(=O)N1	188428	CMFCWOIAGAUTBD-CQSZACIVSA-N	297.314	2.546	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)o1	132722317	KYRMZDTWCBRHLJ-LBPRGKRZSA-N	285.299	2.608	0	50	CFAA	
CCSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=O	267394	CQZJGXRLCJFNEB-UHFFFAOYSA-N	288.372	2.856	0	50	CFAA	
O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccco1	351450	DVIFEFXYJVQUMB-UHFFFAOYSA-N	284.315	2.768	0	50	CFAA	
COc1cc2c(cc1-c1cccc3[nH]ncc13)OCO2	2356146362	CGLJPZNRLDYFPX-UHFFFAOYSA-N	268.272	2.967	0	50	CFAA	
CN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1	2539866	VRQKKKZQZSNRKD-UHFFFAOYSA-N	251.282	2.756	0	50	CFAA	in-vitro
CC(C)c1cc(NC(=O)c2cnc3ccccc3n2)n(C)n1	2356167432	ZAHQDFXXGNCUDN-UHFFFAOYSA-N	295.346	2.739	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)Cc2ccccc2F)c1	3553818	RZUMDYLSBWWTKV-UHFFFAOYSA-N	286.306	2.965	0	50	CFAA	
CCOc1ccc(Cl)cc1S(=O)(=O)NC(C)(C)C	6747249	ROZGJEKYDLLEDN-UHFFFAOYSA-N	291.800	2.816	0	50	CFAA	
CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3cccnc3)[C@H]1[C@@H]2C	100490936	ZIVNUWICSJWDPM-UQFXTHDASA-N	273.376	2.980	0	50	CFAA	
COc1ccc(S(=O)(=O)NC2CCCC2)c(C)c1C	8714906	IURWYCOPUATRAN-UHFFFAOYSA-N	283.393	2.533	0	50	CFAA	
c1ccn2c(CN[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@H]34)nnc2c1	245266956	KWAGUFLUAQNVKT-CAEXGNQWSA-N	282.391	2.644	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c1	101865699	WYGYGYHPRDKASH-BWQRHGBYSA-N	295.338	2.591	0	50	CFAA	
O=C(NC[C@H]1CCc2ccccc21)NC1CCCC1	111419646	QDXCKSYVTSPHDT-CYBMUJFWSA-N	258.365	2.958	0	50	CFAA	
Cc1cc(C)nc(N(C)CCCN2CCCCCC2)n1	65461073	JEJLGIALQUMETB-UHFFFAOYSA-N	276.428	2.796	0	50	CFAA	
COc1ccc(OC)c(-c2ccc3c(c2)CC(=O)N3)c1	117462737	ZZGRVUKJFVHCHY-UHFFFAOYSA-N	269.300	2.865	0	50	CFAA	
CC(=O)NC[C@H]1CCCN(Cc2ccc(C)c(F)c2C)C1	67921005	AZPPVBGUMYQEET-OAHLLOKOSA-N	292.398	2.791	0	50	CFAA	
Cc1cc(-c2nnc3c4ccccc4c(Cl)nn23)no1	115683028	JPALNVSONHINLP-UHFFFAOYSA-N	285.694	2.894	0	50	CFAA	
COc1cc(C)ccc1OCCCN1C[C@H](C)O[C@@H](C)C1	20167738	NIVHJNMGHVCROT-GJZGRUSLSA-N	293.407	2.882	0	50	CFAA	
COc1cncc(-c2ccc(-n3cccn3)cc2)c1	65452241	IEIFDMZFENYJMT-UHFFFAOYSA-N	251.289	2.943	0	50	CFAA	
O=C(O)c1c(Nc2ccccc2)c2ccccc2[nH]c1=O	170624657	CCOWQESGGCQDAG-UHFFFAOYSA-N	280.283	2.970	0	50	CFAA	
O=C(Nc1cccc(Cl)c1F)c1cnn2cccnc12	351844541	ISEBSAKXLZOMMU-UHFFFAOYSA-N	290.685	2.774	0	50	CFAA	
CCCCNC(=O)c1ccc(-c2cccnc2OC)o1	67725393	BQIOZZXTAMHKJJ-UHFFFAOYSA-N	274.320	2.880	0	50	CFAA	
CCN(CC)C(=O)c1c(Cl)c(C(F)(F)F)nn1C	2782216	PERGIDBKUVENED-UHFFFAOYSA-N	283.681	2.574	0	50	CFAA	
COC(=O)c1cc(Br)ccc1OC(F)F	39951701	UBPSOKPHMMEARW-UHFFFAOYSA-N	281.052	2.837	0	50	CFAA	in-vitro
COCc1cc(C)nc(Nc2ccc(F)cc2)c1C(N)=O	4743221	DYMQYBWIADUTOE-UHFFFAOYSA-N	289.310	2.518	0	50	CFAA	
CC(C)c1nc(CN2CCC(Cn3ccnc3)CC2)co1	216516013	PKDIXMHGXRRSJY-UHFFFAOYSA-N	288.395	2.907	0	50	CFAA	
COc1ccc(N)c(C(=O)Nc2ccc(Cl)cn2)c1	37846854	GCCIHZVIPXGAPR-UHFFFAOYSA-N	277.711	2.578	0	50	CFAA	in-vitro
CC1(C)NC(=O)CC[C@@H]1NC1CC(c2cccc(F)c2)C1	374753947	VDHPVMGGUPLIBT-ZALBZXLWSA-N	290.382	2.719	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCO3)cn1	218956641	HPSIWRLVULSHPM-LBPRGKRZSA-N	282.343	2.816	0	50	CFAA	
C[C@@H](C1CC1)n1cc(NC(=O)CCc2ccccn2)cn1	490966974	CIJZLINSRXQPGU-LBPRGKRZSA-N	284.363	2.820	0	50	CFAA	
Cc1nnccc1NC(=O)N1CC(C)(CC(F)(F)F)C1	333476890	GSZKYQKGEYGCEX-UHFFFAOYSA-N	288.273	2.591	0	50	CFAA	
CCCc1nnc(C(=O)N(C)Cc2cccc(C)c2C)o1	71745351	LEVZKIFSGMSBJH-UHFFFAOYSA-N	287.363	2.911	0	50	CFAA	
CC(C)C[C@@](N)(C(=O)O)c1ccc(Br)cc1	84685781	XSEHJTKHRJFECV-LBPRGKRZSA-N	286.169	2.734	0	50	CFAA	
O=C(C[C@@H]1CCOC1)NCc1ccc2c(c1)CCCC2	426360100	RLOBXVGLLAHMJD-AWEZNQCLSA-N	273.376	2.608	0	50	CFAA	
O=C(O)CCCN1CC[C@@H](OCCCc2ccccc2)C1	176926878	NUETZXNHZBPHCO-MRXNPFEDSA-N	291.391	2.575	0	50	CFAA	
Cc1ccccc1CNC(=O)N1CCC2(CCCO2)CC1	426544597	ABKJDHNCQBVLML-UHFFFAOYSA-N	288.391	2.850	0	50	CFAA	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O	238792204	JOXATCFVTUFRBX-SECBINFHSA-N	259.346	2.647	0	50	CFAA	
O=C(N[C@@H]1CCOC1)c1cccc(-c2ccc(O)cc2)c1	426414918	YQCCMDSMJUAGID-OAHLLOKOSA-N	283.327	2.578	0	50	CFAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	245377605	NKOIXIDDFURUDW-SRABZTEZSA-N	293.366	2.940	0	50	CFAA	
O=c1cc(Br)ccn1Cc1cccc(F)c1	255187723	GKUBZLUILRYETK-UHFFFAOYSA-N	282.112	2.798	0	50	CFAA	
CCO[C@H](C)CNC(=O)N(CC)Cc1ccccc1	534670152	AGNDZQWBAHNCBD-CYBMUJFWSA-N	264.369	2.643	0	50	CFAA	
CC(=O)Nc1ccc(-c2ccc(C(C)=O)cn2)cc1	390822262	MSVWZHWCVROHMG-UHFFFAOYSA-N	254.289	2.910	0	50	CFAA	
CN(C)C(=O)c1cncc(NC[C@@H]2CC23CCCCC3)n1	823641924	DSSOCBNLSGUIBK-LBPRGKRZSA-N	288.395	2.561	0	50	CFAA	
CCCCNC(=O)NCC1(N)CCC(C(C)C)CC1	725255257	XNDTXZMJCLSCAQ-UHFFFAOYSA-N	269.433	2.629	0	50	CFAA	
CN1CC[C@@](C)(CN(C)Cc2ccncc2Cl)C1	823683745	IZXZMJKSYWQPRB-CQSZACIVSA-N	267.804	2.509	0	50	CFAA	
Cc1noc(C)c1-c1n[nH]c(Cc2cccs2)n1	825306560	LTUJZXZGXHPQMR-UHFFFAOYSA-N	260.322	2.729	0	50	CFAA	
Cc1c(NC(=O)Cc2ccccc2)cccc1C(=O)N(C)C	828070062	BAZDAVOUPYGQBK-UHFFFAOYSA-N	296.370	2.878	0	50	CFAA	
CC(C)(C)CC1(NC(=O)COC[C@H]2CCCCO2)CC1	670452829	VJNIZMRDTRFCDZ-CYBMUJFWSA-N	283.412	2.657	0	50	CFAA	
Cc1cnc(CN(C)Cc2ccc3ccccc3n2)[nH]1	670450736	CHZRMRBWMASTAX-UHFFFAOYSA-N	266.348	2.898	0	50	CFAA	
O=C(NCCCC[C@H]1CCCO1)c1cccn1C1CC1	670451674	BOXYGPYINCDRTP-AWEZNQCLSA-N	276.380	2.902	0	50	CFAA	
CN1CC[C@@H]2CN(C(=O)c3cccc(-c4ccco4)c3)C[C@@H]21	1074649082	FKSVZXKBRHJMRO-CVEARBPZSA-N	296.370	2.723	0	50	CFAA	
COCC1(CNCc2ccc3c(c2)OC(F)(F)O3)CCC1	952976068	UVNHTOXCADWJLO-UHFFFAOYSA-N	299.317	2.914	0	50	CFAA	
Cc1nc(C(=O)Nc2ccccc2OCC2CC2)c[nH]1	270074350	KDJUUYCQAHCTOL-UHFFFAOYSA-N	271.320	2.759	0	50	CFAA	
COc1ccc(F)cc1CN1C[C@H](C(C)C)[C@@H](N(C)C)C1	1565508801	BWVSNOLZZVNUDZ-CVEARBPZSA-N	294.414	2.852	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H](C)[C@H]1CC1(F)F	630061462	XMVJMJIRVMEINJ-CMPLNLGQSA-N	279.334	2.978	0	50	CFAA	
Cc1sc(NC(=O)Cn2cc(F)ccc2=O)c(C)c1C	170088608	MPJIUCMKUMDBFK-UHFFFAOYSA-N	294.351	2.613	0	50	CFAA	
COC[C@@H](C)OC(=O)C1C2CC3CC(C2)CC1C3	170626576	JPLYVMHWWKHIAT-UIBFTYAWSA-N	252.354	2.637	0	50	CFAA	
Cc1c(CS(C)(=O)=O)cccc1NCC[C@@H]1CCCO1	189650816	FXIOLGBWXMIORY-AWEZNQCLSA-N	297.420	2.521	0	50	CFAA	
COc1cccc(CN[C@H]2CCCCC[C@H]2C(=O)O)c1	888097381	JSLDZQNQNARVAH-CABCVRRESA-N	277.364	2.818	0	50	CFAA	
CCOc1ccccc1CN1CC[C@H](N2CCCC2)C1	97446992	CRJGJMKZGDDSAE-INIZCTEOSA-N	274.408	2.755	0	50	CFAA	
CCCCS(=O)(=O)N1CCC[C@H]1CCc1ccccn1	1615586389	VBXPHYBHFZYDDE-HNNXBMFYSA-N	296.436	2.609	0	50	CFAA	
Cc1nc(NCCCO)c2c3c(sc2n1)CCCC3	2497770	RFTMEZSYFQMZMD-UHFFFAOYSA-N	277.393	2.673	0	50	CFAA	
Clc1cnc(Cl)c(I)c1	12359486	VYVNSDZZIATDSY-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	in-vitro
CC[C@@]1(O)CCC[C@@H]2CN(Cc3cnn(C(C)C)c3)C[C@@H]21	1704297239	SQOADRDOXCKCNS-IXDOHACOSA-N	291.439	2.837	0	50	CFAA	
COCc1ccc(CN2CCS[C@@H]3COCC[C@H]32)cc1	230126789	BYCWYPMBQKYTDI-HZPDHXFCSA-N	293.432	2.539	0	50	CFAA	
CCC1=NO[C@@H](CNc2nc(C)nc3sccc23)C1	1772701758	RKSYHOVRDDTXQV-SNVBAGLBSA-N	276.365	2.967	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1cn3cc(Cl)ccc3n1)C2	1772810867	PZRRGUSABJFKPS-MEBBXXQBSA-N	289.766	2.860	0	50	CFAA	
C[C@H](NC(=O)[C@H](C)N1CCCCC1)c1ccccc1	5014216	JDSHDPXJSYUYKA-KBPBESRZSA-N	260.381	2.738	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)c2ccc(O)cc2O)c1	11847616	LMFMQRALTRFWRK-UHFFFAOYSA-N	272.300	2.976	0	50	CFAA	
COc1cc(N)ccc1OCCCN1CCCCC1	12419324	XFKHKMYLKLDSFS-UHFFFAOYSA-N	264.369	2.532	0	50	CFAA	
C[C@H]1CN(C(=O)C[C@@H](C)c2ccccc2)C[C@@H](C)O1	16156439	OHWNBJDXBGUEMX-MCIONIFRSA-N	261.365	2.816	0	50	CFAA	
NC(=S)Nc1ccc(OCc2ccccc2)cc1O	169726158	MNBVQNGTSZDXBA-UHFFFAOYSA-N	274.345	2.627	0	50	CFAA	
COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[N@]2C)cc1	1857524781	BJQIWIMEODHOEW-BQFCYCMXSA-N	267.328	2.933	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)c1ccc2scnc2c1	1857684009	VSQFCZPOLINBMV-GFCCVEGCSA-N	290.388	2.937	0	50	CFAA	
CC1(C)C[C@@H](Sc2n[nH]c(-c3cccnc3)n2)CO1	657245126	VBFFFPLAYPHWCO-SNVBAGLBSA-N	276.365	2.526	0	50	CFAA	
CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)OC)ccc12	452893	URKIBHGNQCJANK-JTQLQIEISA-N	290.315	2.604	0	50	CFAA	
CCc1nnc([C@H](C)N2CCO[C@@H](C3CCCCC3)C2)o1	329697129	YDJMJYNIBLIAOE-GXTWGEPZSA-N	293.411	2.974	0	50	CFAA	
CCCNc1nnc(S[C@H](C)c2noc(C)n2)s1	253433157	SSBWTHDWKDAQRQ-ZCFIWIBFSA-N	285.398	2.905	0	50	CFAA	
C[C@H]1CC[C@H](C)N1C(=O)/C=C/c1cccc(C#N)c1	161904044	YGKFNLADQKJTLQ-TYDXBBDOSA-N	254.333	2.971	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)[C@@H]2[C@H](CN)C2(F)F)cc1	876688059	PUZVEQGXQFEMLV-STQMWFEESA-N	282.334	2.613	0	50	CFAA	
CC(=O)c1cc(F)c(N2C[C@H]3CCOC[C@@H]3C2)c(F)c1	1875295195	STLDMSQSFZIIPR-PWSUYJOCSA-N	281.302	2.640	0	50	CFAA	
Cc1nnc2c3ccccc3c(=N[C@H](C)CC3CC3)[nH]n12	1875272131	KYBNHGIKNQYTPR-SNVBAGLBSA-N	281.363	2.608	0	50	CFAA	
c1cnc2ccc(OC[C@@H]3C[N@@]3C3CCC3)cc2c1	1875378450	DBXCAXCIGHOGOB-KSSFIOAISA-N	254.333	2.850	0	50	CFAA	
Cc1cc(C)n(C(=O)c2cc(F)c(F)cc2C)n1	902314	KIRWPXOBFWDIOR-UHFFFAOYSA-N	250.248	2.775	0	50	CFAA	
CCOC(=O)C[C@H](C)NC(=O)c1ccc(CC2CC2)cc1	2325826544	FJZKRJWUKAZKDA-LBPRGKRZSA-N	289.375	2.711	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)Cc2cccs2)cc1	30818	RPPPRNBBXJJAIG-UHFFFAOYSA-N	274.345	2.888	0	50	CFAA	
Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)no1	51367	ALVRSIIVBMUCBC-UHFFFAOYSA-N	288.332	2.590	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)NC1CCCCC1	190953	RIIWNZVDCNDDFL-UHFFFAOYSA-N	276.336	2.927	0	50	CFAA	
O=C1c2ccccc2C(=O)N1c1ccc(Cl)cn1	208137	XNQAHKGAKUEWGJ-UHFFFAOYSA-N	258.664	2.536	0	50	CFAA	
CC(C)OC(=O)N(c1ccc(Cl)cc1)S(C)(=O)=O	400498	JGYGETHJPXTIIX-UHFFFAOYSA-N	291.756	2.651	0	50	CFAA	
CC(=O)Nc1cc(C)c(I)cc1C	557461	PBPCDFBNNPNXHZ-UHFFFAOYSA-N	289.116	2.866	0	50	CFAA	
CCN(CC)C[C@@H](O)COc1ccc2ccccc2c1	1462672	CPWJTPUSFGFSTB-MRXNPFEDSA-N	273.376	2.921	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1ccc(O)nc1CC	2356147655	HYLLQSDOXDWNNB-GFCCVEGCSA-N	274.364	2.920	0	50	CFAA	
O=C(Nc1noc(C2CC2)n1)c1ccc2ncsc2c1	2356168514	HGHUNTOQPGMOCV-UHFFFAOYSA-N	286.316	2.809	0	50	CFAA	
O[C@]12CCCC[C@H]1[C@@H](c1ccc(F)cc1F)NCC2	4031337	GOQPKPSSOSKRIJ-CFVMTHIKSA-N	267.319	2.921	0	50	CFAA	
CC(=O)OC[C@H]1CCC(=O)N(C)[C@H]1c1cccc(Cl)c1	225407910	VHBWHOSFACVPIV-DOMZBBRYSA-N	295.766	2.813	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C(=O)C2	101008734	UHWXFLYOORHYRN-BLLLJJGKSA-N	292.400	2.856	0	50	CFAA	
C[C@H](Nc1ncnc2oncc12)[C@H]1C[C@H]2CC[C@H]1C2	225503030	ZXIBNOUNESLHKJ-XWLWVQCSSA-N	258.325	2.854	0	50	CFAA	
CCOCC1(C(=O)N[C@@H]2CCC[C@H](SC)C2)CC1	225648914	JXTLMDJBMHKTAP-NEPJUHHUSA-N	271.426	2.594	0	50	CFAA	
Cc1nnc(CN(C)CCc2ccc(F)cc2Cl)n1C	225638522	QRERKATXTXSNHT-UHFFFAOYSA-N	296.777	2.591	0	50	CFAA	
CCSc1ccccc1NC(=O)CCCNC(C)=O	55703764	CDRIXDIIBPMRON-UHFFFAOYSA-N	280.393	2.653	0	50	CFAA	
O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(Cl)cc1O	100630443	FZYTXRUASUEJDK-AOOOYVTPSA-N	279.723	2.725	0	50	CFAA	
N=c1ncccn1CC(=O)c1ccc(Cl)c(Cl)c1	22018578	GIPQXCJYTNOHGH-UHFFFAOYSA-N	282.130	2.552	0	50	CFAA	
CC/C=C(\C)CN1CC[C@H](CNC(=O)c2cncs2)C1	67675538	GFTRIQPRFWWMPX-YKAQBRKTSA-N	293.436	2.551	0	50	CFAA	
COc1ccccc1CCCN[C@H]1CCSC1	65495515	LUGQSNONBJCPEH-ZDUSSCGKSA-N	251.395	2.723	0	50	CFAA	
Cc1ccccc1C(=O)N[C@H](C)C(=O)Nc1ccccc1	65362542	UXJIOZQETFQYLA-CYBMUJFWSA-N	282.343	2.752	0	50	CFAA	
CCOc1ccc(CN(C)C[C@@]2(C)CCN(C)C2)cc1	65456076	XAFMMHDHPYMDFU-KRWDZBQOSA-N	276.424	2.859	0	50	CFAA	
Cc1cccc2c(-c3nc(C(N)=O)cs3)c[nH]c12	67562614	OYZSNIVMKUEPQP-UHFFFAOYSA-N	257.318	2.699	0	50	CFAA	
CCCN1CCC[C@@H]1c1nc(-c2ccccn2)no1	350489766	TYOLUQGTLNLSAL-GFCCVEGCSA-N	258.325	2.679	0	50	CFAA	
CC(=O)Nc1cccc(-c2ccc(N3CCNCC3)cc2)c1	32511796	IHFWBAMJRODVTM-UHFFFAOYSA-N	295.386	2.722	0	50	CFAA	
O=C(C1CCCC1)N1CCN(c2ccccc2)CC1	476521	WDDRTTKROJIMBL-UHFFFAOYSA-N	258.365	2.525	0	50	CFAA	
Cc1cc2n(n1)[C@H](C(F)F)C[C@H](c1cn(C)nc1C)N2	2784141	IUHNCVSIMQBKPZ-MNOVXSKESA-N	281.310	2.597	0	50	CFAA	
C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)c2ccccn2)C1	229405684	SKEQQMGQGOCORZ-GOEBONIOSA-N	295.386	2.647	0	50	CFAA	
CCN1CCC[C@H](OC(=O)NC2CCCCC2)C1	4184253	IGLNKJQEANOIGR-ZDUSSCGKSA-N	254.374	2.530	0	50	CFAA	
Cc1cc(C)nc(CN2CCCC[C@H]2CCn2cccn2)n1	77379163	USZQNFVNZKARBH-INIZCTEOSA-N	299.422	2.735	0	50	CFAA	
Cc1ccc(CCCC(=O)N2C[C@H](C)N[C@@H](C)C2)s1	154133788	OSHISXRGXYPQIT-RYUDHWBXSA-N	280.437	2.588	0	50	CFAA	
Cc1cncc(CNC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)c1	626292459	RGOHSCVMAGTGCW-GVDBMIGSSA-N	278.355	2.592	0	50	CFAA	
CC(C)N1CCCC[C@@H]1CN1CCC[C@]2(CCOC2)C1	335241994	VXTFJZCEWPTAOV-SJORKVTESA-N	280.456	2.752	0	50	CFAA	
CCc1ccc(CN(C)Cc2ccncc2C)nc1	216188935	NYCJMYBZMIUGAN-UHFFFAOYSA-N	255.365	2.979	0	50	CFAA	
Nc1cc(Br)c(F)c(Br)c1	39953719	VJKSFHMDFWEBEI-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	in-vitro
CNCc1cc(-c2cc(Br)ccc2C)n[nH]1	217243341	XWOAMJONAVZXIL-UHFFFAOYSA-N	280.169	2.867	0	50	CFAA	
Cc1cccc([C@H](NS(C)(=O)=O)c2ccccc2)c1	72117384	NYSLLGDMSMJLPS-OAHLLOKOSA-N	275.373	2.634	0	50	CFAA	
c1cc2c(c(-c3cc(N4CCCCC4)ncn3)c1)CCNC2	71615239	SJGWAFRFKVHWRE-UHFFFAOYSA-N	294.402	2.780	0	50	CFAA	
O=C(O)CCN1CCCCC[C@@H]1C[C@@H](O)c1cccs1	237989592	KRRMMABFGFDTEH-CHWSQXEVSA-N	297.420	2.891	0	50	CFAA	
Cc1csc([C@@H](C)NC(=O)c2ccn(C)c2C)n1	195208914	RFYVVDDUXOXWKF-SECBINFHSA-N	263.366	2.589	0	50	CFAA	
O=C(NCC[C@@H]1CCOC1)c1ccc(Cl)s1	220110844	NWHKCFHJVBUIDH-MRVPVSSYSA-N	259.758	2.558	0	50	CFAA	
CCCC[C@@H](CO)NC(=O)NCc1cccc(C)c1C	426489450	ZDUBKFOHLFEBRA-HNNXBMFYSA-N	278.396	2.654	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C(=O)O	86033065	UFNXHDCOFAGXCX-UHFFFAOYSA-N	272.688	2.780	0	50	CFAA	
Cc1nc(C(=O)NCc2ccc(F)c(C)c2)cs1	49354258	LXLWRCFTLDIPLA-UHFFFAOYSA-N	264.325	2.829	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)NCc1ccc(C(=O)O)o1	426474393	RNRUBNAFCFMQSO-NSHDSACASA-N	292.335	2.618	0	50	CFAA	
Cc1ccc2ncn([C@H](C)Cc3ccccn3)c(=O)c2c1	43144659	YCZVXENKHBDZHF-CYBMUJFWSA-N	279.343	2.904	0	50	CFAA	
O=C(O)C1CCN(c2ccc(Br)cc2)CC1	82586516	IUYFMTNRHZGUEU-UHFFFAOYSA-N	284.153	2.750	0	50	CFAA	
CC[C@@H](NC(=O)N1CCc2n[nH]cc2C1)c1cccs1	426730227	AANPLZKEBDDINR-LLVKDONJSA-N	290.392	2.690	0	50	CFAA	
Cc1nc(-c2cc[nH]n2)n(-c2cccc(C(F)(F)F)c2)n1	96150902	LWBVPUDFUWMTSQ-UHFFFAOYSA-N	293.252	2.985	0	50	CFAA	
CCCn1ncnc1-c1ccc([C@@H](C)N(C)C)cc1	96167177	UHHNAGUHPWUWOQ-GFCCVEGCSA-N	258.369	2.978	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1cccc(Cl)c1)[C@@H]1C[C@@H]31	239165095	NLAKBYZOPYGFPE-WCBJTDJXSA-N	299.757	2.898	0	50	CFAA	
CC(=O)c1cc(CN2CCC[C@@H]2c2n[nH]c(C)n2)cs1	97638058	DRLWRBQVRJCEEK-GFCCVEGCSA-N	290.392	2.714	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc2cc[nH]c2c1	248146561	SBPSTKIOKIZLLH-DLBZAZTESA-N	297.402	2.867	0	50	CFAA	
c1ccc(OCC2(CN[C@H]3CCCOC3)CC2)cc1	534674686	VORHYGJGDYOFNB-AWEZNQCLSA-N	261.365	2.614	0	50	CFAA	
COc1c(C)cnc(CN2[C@H]3CC[C@@H]2C[C@H](OC)C3)c1C	824500081	VRZBDCSZNNTWAB-FICVDOATSA-N	290.407	2.849	0	50	CFAA	
CC[C@H](NC(=O)CCCN1CCCC1)c1cccc(C)n1	584887903	CDDSAHGPPAHEQM-HNNXBMFYSA-N	289.423	2.833	0	50	CFAA	
CN(C[C@@H]1Cc2ccccc2O1)C(=O)c1ncoc1C1CC1	584887961	XBMSADHJZUWZTF-ZDUSSCGKSA-N	298.342	2.628	0	50	CFAA	
Cc1ccccc1Cn1nc(CC(C)C)nc1CCCN	952975284	PDEUDAOIWQJDJZ-UHFFFAOYSA-N	286.423	2.725	0	50	CFAA	
CC1(C)Cc2cc(NC(=O)C3(O)CCCC3)ccc2O1	268350057	DAIORPXMINYFRS-UHFFFAOYSA-N	275.348	2.644	0	50	CFAA	
CC(C)c1ccc(C2(O)CCC(NCCO)CC2)cc1	170073205	FFWIZMHTVVMMQI-UHFFFAOYSA-N	277.408	2.522	0	50	CFAA	
COC[C@H](C)C(=O)Nc1ccc2nc(OC)sc2c1	170617844	CCMAAHKSXZQVLO-QMMMGPOBSA-N	280.349	2.526	0	50	CFAA	
CC1(C)CN[C@@H]1C(=O)Nc1ccc(-c2nccs2)cc1	644016172	RKAOTMYORXDIHP-GFCCVEGCSA-N	287.388	2.747	0	50	CFAA	
Cc1ccc(CNCC(=O)N2CCc3ccccc32)cc1C	729685089	RXEDJDGVSZEIRX-UHFFFAOYSA-N	294.398	2.982	0	50	CFAA	
NC1CCC2(CC1)C[C@H]2C(=O)N1CCCC(F)(F)CC1	1615545652	HDMHROZSQFJCPS-LXVYMNJGSA-N	286.366	2.542	0	50	CFAA	
Cc1cncc(CCc2nc([C@H]3CCCCO3)no2)c1	1616039028	RWAYFBUJAMGUIS-CYBMUJFWSA-N	273.336	2.800	0	50	CFAA	
Cc1cc(Cl)ccc1CN1C[C@H]2C[C@@H](O)C[C@H]2C1	1857704517	VQKFBWAMEROIDN-AGGWBTHJSA-N	265.784	2.851	0	50	CFAA	
O=C(O)c1nccnc1NCC1C2CC3CC(C2)CC1C3	1506412430	YJRVLURWJUBDOE-UHFFFAOYSA-N	287.363	2.659	0	50	CFAA	
CCc1ncnc(N2CCC3(C=C(C)CCO3)CC2)c1F	1704331059	NNMZITOSLWEHDY-UHFFFAOYSA-N	291.370	2.884	0	50	CFAA	
Cc1cc(CC(=O)N2CCC[C@@H]2c2ccccn2)cc(C)n1	1775983527	ZEXJQBPUSGFHFD-QGZVFWFLSA-N	295.386	3.000	0	50	CFAA	
O=S(=O)(Nc1ccccc1)c1cc(F)ccc1F	6699790	UPUDRZACHSSPEA-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccncc1	13709764	PNIMXFXBDRUSIF-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
Cc1cccc(C(=O)N2CCC(CCn3cccn3)CC2)n1	19733001	DJPZALXTBBUAQL-UHFFFAOYSA-N	298.390	2.529	0	50	CFAA	
CC(C)(C)OC(=O)NCC[C@@H](O)c1ccccc1	19795637	UHMCJSCAZCSSEM-GFCCVEGCSA-N	251.326	2.635	0	50	CFAA	
C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1ccc(F)c(Cl)c1	1857684418	NCUFOPZAMRMYLV-JQWIXIFHSA-N	296.773	2.674	0	50	CFAA	
CC(C)(C)OC1CC(Oc2ccc(C(N)=O)cc2)C1	408521645	GLRFRXFZASNTKJ-UHFFFAOYSA-N	263.337	2.510	0	50	CFAA	
COc1ccc(OC)c(C(=O)c2ccc(C(=O)O)cc2)c1	4991140	SFMJTPNGPIXLOL-UHFFFAOYSA-N	286.283	2.633	0	50	CFAA	in-vitro
O=C(NC[C@@H]1CCCO1)c1cc2ccccc2n1CC1CC1	252503980	VHPWOFGCMDAROO-HNNXBMFYSA-N	298.386	2.960	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)NC1CC2(CC2)C1	1875268575	OIPWMMFSUQBSEE-UHFFFAOYSA-N	251.717	2.799	0	50	CFAA	
C=CC(=O)N(Cc1cnn(C)c1C)CC1CCCCC1	1875376188	OJRJNLGKVHHCDJ-UHFFFAOYSA-N	275.396	2.823	0	50	CFAA	
CC(C)=CC(=O)N1CCC[C@@H](n2cc(C(C)(C)C)nn2)C1	1875323702	PSGFTWIXQKAPBQ-CYBMUJFWSA-N	290.411	2.705	0	50	CFAA	
FC1(F)CC(NCc2cnsn2)(c2ccccc2)C1	1875404835	XLPCWXSBEGEENI-UHFFFAOYSA-N	281.331	2.952	0	50	CFAA	
CC(C)c1cc(NC(=O)N2CC(C)(C)NC(C)(C)C2)no1	888099583	RHVRYNVTSKEEAV-UHFFFAOYSA-N	294.399	2.792	0	50	CFAA	
CCc1cc(N)nc(SCc2ncoc2C(F)F)n1	1775989865	CBVGKVGPQGROID-UHFFFAOYSA-N	286.307	2.839	0	50	CFAA	
Cc1nc(C)c(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)s1	250962073	RXEBBQXIIKFNFG-XQQFMLRXSA-N	294.420	2.978	0	50	CFAA	
CCC1(O)CN(C(=O)[C@@H]2CC[C@H]3CCCC[C@H]3C2)C1	251806057	YNCSOMJJFDAVSC-HZSPNIEDSA-N	265.397	2.576	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)O)CN(c2cc(C(F)(F)F)ccn2)C1	263278105	WYSSNAYKWPQJHA-DTWKUNHWSA-N	288.269	2.647	0	50	CFAA	
C[C@@H](N)c1ccc(NC(=O)Cc2ccsc2)cc1	178223016	HIWXDQXXWYDQHJ-SNVBAGLBSA-N	260.362	2.949	0	50	CFAA	
Cc1ccc(Cl)cc1C(=O)N1CCC[C@]2(CCNC2)C1	289685708	DSMICDNBFSSWFE-MRXNPFEDSA-N	292.810	2.864	0	50	CFAA	
O=C(O)[C@@H]1CC[C@H](NCc2cccc(Cl)c2F)C1	424626320	UMVVXYBFHLYXCC-SCZZXKLOSA-N	271.719	2.822	0	50	CFAA	
Nc1ncnc(NC2CCC(C(F)F)CC2)c1Cl	578737183	LMMYVVIYCUWMPJ-UHFFFAOYSA-N	276.718	2.948	0	50	CFAA	
C[C@@H]1[C@@H](NC(=O)[C@H]2COc3ccccc3O2)CCC[C@H]1C	245228438	YFOLZZJWKMGGBD-LMOYCYGVSA-N	289.375	2.767	0	50	CFAA	
CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1	45398	CWHHPFDSGQSUGQ-UHFFFAOYSA-N	296.537	2.618	0	50	CFAA	
O=C(NC(=S)Nc1cccnc1)c1ccc(Cl)cc1	170766	GWJBAIRTMPYGQH-UHFFFAOYSA-N	291.763	2.862	0	50	CFAA	
CCn1c(N)c(C(=O)NC2CCCCC2)sc1=S	203978	ZTDNZJCCOHACFV-UHFFFAOYSA-N	285.438	2.944	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)N2CCC(C)CC2)c1	227369	PHLFAEJWRBYJAZ-UHFFFAOYSA-N	267.394	2.724	0	50	CFAA	
COc1ccccc1NC(=S)NC(=O)CC(C)C	342038	BSKKPEBWFHGYPK-UHFFFAOYSA-N	266.366	2.554	0	50	CFAA	
O=C(NC(=S)Nc1ccc(F)cc1)c1ccccc1	365950	FPBYQPBSPJYQJD-UHFFFAOYSA-N	274.320	2.953	0	50	CFAA	
S=C(NCc1ccco1)Nc1ccc2c(c1)OCCO2	610449	AQBRNZQOCIFEQY-UHFFFAOYSA-N	290.344	2.537	0	50	CFAA	
C[C@H]1CN(C(=S)Nc2ccc(F)cc2F)C[C@H](C)O1	611969	NPDWSOFXZHOTRV-IUCAKERBSA-N	286.347	2.771	0	50	CFAA	
O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1	1055470	CBGLRDVMEYIPGP-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
Cc1cc(C)cc(Nc2c3c(nc4ncnn24)CCC3)c1	1326764	OSUHAYFGXVYJGM-UHFFFAOYSA-N	279.347	2.973	0	50	CFAA	
CCOC(=O)C(=Cc1ccc(Cl)cc1)C(=O)OCC	1649091	MVRRBDRVDOIABW-UHFFFAOYSA-N	282.723	2.850	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1ccc(Cl)cc1Cl	2390278	CJIVTCRTDRPEPI-SNVBAGLBSA-N	262.136	2.946	0	50	CFAA	
CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3	2575765	RNGMQVTVRDIZGJ-UHFFFAOYSA-N	272.300	2.640	0	50	CFAA	
CN(C)CCOCCOc1cc(Cl)ccc1Cl	2823077	ZVBNRVOUHJRONC-UHFFFAOYSA-N	278.179	2.950	0	50	CFAA	
Cc1ccc(-c2noc(CNC(=O)c3ccoc3C)n2)cc1	4943548	JWBBHSPXOQHCTR-UHFFFAOYSA-N	297.314	2.876	0	50	CFAA	
CC1(C)CC(=O)c2c(nc(N)nc2Nc2ccccc2)C1	4973399	UBFVDKSAFPAGQA-UHFFFAOYSA-N	282.347	2.958	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)CC2CCCC2)cc1	8424245	FPYVWOKRYWDOQF-UHFFFAOYSA-N	260.337	2.565	0	50	CFAA	
COc1ccc([C@@H]2CC(=O)c3c(C)n[nH]c3C2)cc1	8914594	VFJWWRRUHOQLFX-NSHDSACASA-N	256.305	2.639	0	50	CFAA	
Cc1[nH]c2c(C(=O)NCC(C)(C)C(=O)O)cccc2c1C	225461971	RWUZTYCQGWWQEW-UHFFFAOYSA-N	288.347	2.625	0	50	CFAA	
O=C1O[C@H]2C=CC=C[C@@H]2C(O)=C1Cc1ccccc1	109868851	OJHFUJGQLLLBMR-JSGCOSHPSA-N	254.285	2.709	0	50	CFAA	
Cc1cc([C@H](C)NCCCO)ccc1Br	134541793	XNLSURIAOJTAKB-JTQLQIEISA-N	272.186	2.791	0	50	CFAA	
O=C(NCCc1cscn1)c1cccc(-c2ncc[nH]2)c1	20862752	TYVMDWPXZAFHJD-UHFFFAOYSA-N	298.371	2.506	0	50	CFAA	
CCc1nc(C)c(-c2nc(Cc3ccccc3)n[nH]2)o1	65507208	MMRGUGJVBITJCJ-UHFFFAOYSA-N	268.320	2.921	0	50	CFAA	
OC[C@@H]1CCCN([C@H]2CCCc3ccc(F)cc32)C1	252486378	JMYJZCDPNOLWES-WBMJQRKESA-N	263.356	2.907	0	50	CFAA	
CSc1ccccc1NC(=O)/C=C/c1cnn(C)c1	1018987	UOEGTGHQGJNHBV-BQYQJAHWSA-N	273.361	2.794	0	50	CFAA	
CSCCCN1CC(Oc2ccccc2F)C1	215081487	DBHOJVGPQLWVGR-UHFFFAOYSA-N	255.358	2.642	0	50	CFAA	
CCCCNC(=O)c1ccc(-c2cc(N)nc3[nH]ccc23)o1	72159404	WVTSBUIXPJUYDU-UHFFFAOYSA-N	298.346	2.935	0	50	CFAA	
Cn1ncnc1CN1CC[C@@](F)(c2cccc(Cl)c2)C1	328586419	RADBVSOJLSXHMK-AWEZNQCLSA-N	294.761	2.539	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCC[C@H]([C@@H](C)N)C2)c(C)c1	328596465	RTBZISGWUHSNFL-HMOMSXHPSA-N	286.419	2.902	0	50	CFAA	
COc1cccc(Cl)c1C(=O)N1CCC[C@@H]([C@@H](C)N)C1	237264940	IQRTWWWZBWUZPL-GHMZBOCLSA-N	296.798	2.548	0	50	CFAA	
O[C@H](CNc1nccc(C2CCCC2)n1)c1cccnc1	71730400	KXEMSZLFOMSEGU-OAHLLOKOSA-N	284.363	2.675	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)NCCc2ccco2)c1	32104697	YADXOXCWRCIUJQ-UHFFFAOYSA-N	298.342	2.602	0	50	CFAA	
CCONC(=O)c1c(-n2cccc2)sc2c1CCC2	128758689	SQMJXRSAYMZIGG-UHFFFAOYSA-N	276.361	2.709	0	50	CFAA	
COc1ccc(-c2ccc(CNC(C)=O)cn2)cc1F	215799428	PJHPIVXETFZVBN-UHFFFAOYSA-N	274.295	2.532	0	50	CFAA	
CN(Cc1nccn1C(F)F)C(=O)NC[C@@H]1CC=CCC1	124521887	WVUMQSRWXNYYBH-LLVKDONJSA-N	298.337	2.776	0	50	CFAA	
c1ccc2c(C[C@@H]3COCCN3Cc3cc[nH]c3)c[nH]c2c1	367243250	IRORCCIVIJQTOW-MRXNPFEDSA-N	295.386	2.940	0	50	CFAA	
Cc1c[nH]c(CN(C)C(=O)c2ccc3c(c2)CCCC3)n1	219462987	PACGCYGKNDWOIU-UHFFFAOYSA-N	283.375	2.869	0	50	CFAA	
CC[C@@H](C)Cc1nccc(-c2cc(C(=O)O)ccn2)n1	77470722	FLOLBIXGHSTVRB-SNVBAGLBSA-N	271.320	2.825	0	50	CFAA	
O[C@@H]1CCN(C[C@H]2CCC3(CCCC3)O2)C12CCCC2	336503040	REOWJTMSEPVRKQ-HUUCEWRRSA-N	279.424	2.858	0	50	CFAA	
CC[C@@H](NCc1cccc(O)c1Cl)[C@H](O)C(F)(F)F	293281294	OFAWNYKQSZCUCK-KCJUWKMLSA-N	297.704	2.837	0	50	CFAA	
Cc1nsc(N2CCCC[C@@H]2c2n[nH]c(C(C)C)n2)n1	289824660	UEIGLCKPAOOXNZ-SNVBAGLBSA-N	292.412	2.820	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]1(C(=O)O)c1ccccc1	144262399	SDGQQGAQSYWSGW-INIZCTEOSA-N	291.347	2.997	0	50	CFAA	
O=C1CC[C@]2(CCCN(CCCCCF)C2)CN1C1CC1	91476753	TZZMIISUHALAND-KRWDZBQOSA-N	296.430	2.993	0	50	CFAA	
Cc1ncc(C(C)C)c(-c2ccc(C(N)=O)cc2)n1	97797633	WEAAOKROLBKZRT-UHFFFAOYSA-N	255.321	2.674	0	50	CFAA	
c1ccc2c(c1)Cc1c(ncnc1NCC1CC1)CO2	95509495	TUUQVXGLXUWDIV-UHFFFAOYSA-N	267.332	2.782	0	50	CFAA	
Cn1c(C2CC2)nc2cc(CNC(=O)CC3CC3)ccc21	294345056	SGEHNSQVFLOFBM-UHFFFAOYSA-N	283.375	2.867	0	50	CFAA	
COCCN1C[C@H](Cc2cccc3ccccc23)CC1=O	244872983	WHYFHYDYZDEWQF-CQSZACIVSA-N	283.371	2.877	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1CCN1CCc1ccccc1	526056018	BCJJESYYJRYJNG-AWEZNQCLSA-N	261.365	2.645	0	50	CFAA	
CCO[C@@H](C)CN(C)CCC(=O)Nc1ccc(C)c(F)c1	244884338	YKKIKDXOXCEUSY-ZDUSSCGKSA-N	296.386	2.820	0	50	CFAA	
O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1	298326845	MZDOYBOWGRMJAZ-UHFFFAOYSA-N	271.364	2.944	0	50	CFAA	
CC(C)N1C[C@@H](Nc2ccnc3ccccc23)CC1=O	264681789	USICZPSPTXFWCP-LBPRGKRZSA-N	269.348	2.656	0	50	CFAA	
CN1CC[C@@](C)(c2ncnn2-c2ccccc2Cl)C1	670459143	DLXODVDKSJWPRX-CQSZACIVSA-N	276.771	2.514	0	50	CFAA	
Cc1nc2c(C)cccc2cc1C(=O)N[C@@H]1C[C@H]2OCC[C@@H]12	1074603195	HTFKCWKQEQBAFW-NUEKZKHPSA-N	296.370	2.759	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCC(F)(F)C2)c(C)c1	241657642	PYAGUJZFIYFMOM-UHFFFAOYSA-N	268.307	2.583	0	50	CFAA	
CN(CCOc1ccccc1)CC[C@@H]1CCCCO1	244899639	ZNFAAEARGPFBJU-INIZCTEOSA-N	263.381	2.956	0	50	CFAA	
Cn1cc([C@H]2OCCC[C@@H]2NC[C@H]2CC=CCC2)cn1	275670020	VOJZTMUFLMUZPR-CWRNSKLLSA-N	275.396	2.586	0	50	CFAA	
CCOc1ccc(CC(=O)Nc2ccc(F)nc2F)cc1	170610464	KRHLODYQRXUAMX-UHFFFAOYSA-N	292.285	2.940	0	50	CFAA	
Cc1ncsc1-c1ccc(CN[C@@H]2CCOC2)cc1	657416460	SIABGHBPRYRQIQ-CQSZACIVSA-N	274.389	2.997	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)NCc2cc3n(n2)CCC3)CC(C)(C)C1	585130795	CGNJPPIXOHNENS-OLZOCXBDSA-N	289.423	2.908	0	50	CFAA	
CCc1cnc(N)nc1N[C@H](C)Cc1ccsc1	1704326189	XEVHHOKGHVULSR-SECBINFHSA-N	262.382	2.726	0	50	CFAA	
CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@H](N)[C@@H]3C2)cn1	1615546212	KRVCEWKTKAIOPW-OXHZDVMGSA-N	273.380	2.517	0	50	CFAA	
O=c1nc(C2CC2)ccn1CCCOCCc1ccccc1	1616035287	WBNWZKVPOPJXLJ-UHFFFAOYSA-N	298.386	2.770	0	50	CFAA	
Cc1cnn(C)c1C(=O)Nc1c(-c2ccccc2)n[nH]c1C	1617078942	AKRVDRKCLNWVMQ-UHFFFAOYSA-N	295.346	2.679	0	50	CFAA	
CO[C@@H](C)c1nnc(NC(=O)c2ccncc2Cl)s1	1506401117	IAEJULQAOGGKCI-LURJTMIESA-N	298.755	2.546	0	50	CFAA	
CCCCCOC(=O)NC[C@@H](O)c1ccccc1	2493513	OEMRHUNAGJLTGR-CYBMUJFWSA-N	251.326	2.636	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc(Br)o1	235782	DUZGNGADSRKPPY-UHFFFAOYSA-N	280.121	2.972	0	50	CFAA	in-vitro
c1ccc(C[C@H]2Cc3nnc(Cc4cccnc4)n3C2)cc1	1775983012	GNMNWIFZAZZVNQ-INIZCTEOSA-N	290.370	2.679	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@@H]21	1772810773	LNFXJBLJPXLKJO-MURWCNHISA-N	274.751	2.705	0	50	CFAA	
Cc1nc(N2CCC[C@@H](N(C)C)CC2)c2ccsc2n1	1772708177	FIOKYMRHEDUTQA-GFCCVEGCSA-N	290.436	2.920	0	50	CFAA	
CCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)s1	16580263	YFNSOWCICNVTOM-AOOOYVTPSA-N	253.367	2.560	0	50	CFAA	
O=C1Nc2ccc(Cl)cc2/C1=C1/SC(=S)N=C1O	17195331	BVHUQLIZDCJLDK-FPLPWBNLSA-N	296.760	2.991	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)[C@H](N)C1CCCCC1	204707890	DSXLHXNYUSLMLW-JQWIXIFHSA-N	256.390	2.807	0	50	CFAA	
COC(=O)c1cc(Br)c2cc[nH]c2c1	14909867	BHADJPVQZXGIFH-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
O=C(Nc1ccc(Br)nc1)N1CC(C2CC2)C1	812955337	RBLSEGDGOSENSR-UHFFFAOYSA-N	296.168	2.718	0	50	CFAA	
c1ccc(CCNCc2ccc3c(c2)OCO3)cc1	1868518	OHXFOKSTYRRGSM-UHFFFAOYSA-N	255.317	2.748	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O	6882694	JDAQDIQHICLYKH-STQMWFEESA-N	291.347	2.864	0	50	CFAA	in-vitro
Cc1occc1C(=O)N[C@H](CC(=O)O)c1cccs1	237672060	YNFPMTSTUKRNQX-SNVBAGLBSA-N	279.317	2.595	0	50	CFAA	
O=C(c1snc(O)c1Cl)N1C[C@H](C2CC2)[C@@H]1C1CC1	334068687	FMFZLAXXWRAKCG-SCZZXKLOSA-N	298.795	2.763	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)c1cc2cccc(Cl)c2o1	238080811	IORKTLPMUNIRAL-SNVBAGLBSA-N	293.706	2.775	0	50	CFAA	
O=C(c1ccc2nc[nH]c2n1)N1CCCc2ccccc2C1	348876123	LTIOQESAEDOIJJ-UHFFFAOYSA-N	292.342	2.547	0	50	CFAA	
O=C(N[C@@H]1C=CCCC1)c1ccc(-n2cccn2)cc1	158268615	GUFCQZREDJMEAT-CQSZACIVSA-N	267.332	2.711	0	50	CFAA	
CC[C@@](NC(=O)c1ccc(C)o1)(C(=O)O)c1ccccc1	262447848	OWORPXRMOHUBCL-INIZCTEOSA-N	287.315	2.708	0	50	CFAA	
O=C(O)C1(CN2CCC[C@@H](c3ccncc3)CC2)CC1	952876516	UPHHUNWCFRSFMK-CYBMUJFWSA-N	274.364	2.516	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C[C@H]2CCO[C@@H](C)C2)[nH]c1C	952882970	LTDSWAYVELNFMF-CQDKDKBSSA-N	277.412	2.979	0	50	CFAA	
Cc1cnc(CNc2ccc(Br)cc2CO)[nH]1	897826993	XVWKDNHWYBPHEV-UHFFFAOYSA-N	296.168	2.585	0	50	CFAA	
COC1(CN[C@H]2CCC[C@H](C(F)(F)F)C2)CCOCC1	130253242	ZGGKJLOCBCQAKX-RYUDHWBXSA-N	295.345	2.893	0	50	CFAA	
COc1ccc2c(c1)N(Cc1cccc3ncnn13)C[C@H]2C	2325771904	ARZDWGGIKACMDG-GFCCVEGCSA-N	294.358	2.862	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CNC(=O)[C@@H]1CC(=O)CC12CCC2	2325824888	UTGSGWOHOJKXLG-NXRJPMIISA-N	275.392	2.544	0	50	CFAA	
FC(F)(F)c1nn(Cc2ccccn2)c2ccncc12	120301431	GIYCHODPICNIKQ-UHFFFAOYSA-N	278.237	2.893	0	50	CFAA	
CC1(C)C(=O)O[C@]2(c3ccc(F)cc3)[C@H]1OC(=O)C2(C)C	196518	XQIHIBWOHNOBTA-MEDUHNTESA-N	292.306	2.556	0	50	CFAA	
Nc1ncc(-c2ccccc2Cl)c(SCC(=O)O)n1	392449	VEXMXAOYZRMHLH-UHFFFAOYSA-N	295.751	2.556	0	50	CFAA	
CCOC(=O)CNC(=O)c1sc2ccccc2c1Cl	2755627	DKLAGMCUHHUBRY-UHFFFAOYSA-N	297.763	2.848	0	50	CFAA	
O=C(O)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	4240974	ZVACZNUZAKRYHT-SSDOTTSWSA-N	288.143	2.842	0	50	CFAA	
CCNC(=O)CCCc1nc(-c2ccccc2Cl)no1	4433511	RDXJDWSAZSBYSO-UHFFFAOYSA-N	293.754	2.849	0	50	CFAA	
CN(C[C@H](O)COc1ccccc1)C1CCCCC1	4990654	BPTFYUCYAIDRRA-HNNXBMFYSA-N	263.381	2.691	0	50	CFAA	
COc1nc2ccccc2nc1CCC(=O)NC1CCCC1	6702946	SQPZQUKEUWCMGK-UHFFFAOYSA-N	299.374	2.630	0	50	CFAA	
Cc1scc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1C	6730030	OUHIBRAHDCVAMD-CABZTGNLSA-N	253.367	2.662	0	50	CFAA	
O=Cc1cccc(OCc2ccc3c(c2)OCO3)c1	8731833	ZUQSFWMTSCJVGJ-UHFFFAOYSA-N	256.257	2.807	0	50	CFAA	
CC(=O)NC1CCC(NC[C@@H]2CCc3ccccc32)CC1	132932026	KBUQNSQBNTWPPP-GTPINHCMSA-N	286.419	2.753	0	50	CFAA	
CC(C)Oc1ccc([C@H](C(=O)O)N2CCSCC2)cc1	55386418	IDOSNIPTBHHIMQ-CQSZACIVSA-N	295.404	2.648	0	50	CFAA	
CN(C)C1(CNCc2cccc(-c3ccccn3)c2)CC1	418117335	SNKSFTCQBNQBSS-UHFFFAOYSA-N	281.403	2.932	0	50	CFAA	
Cc1cc2c(c(-c3cnc4ccccc4n3)c1)O[C@@H](CN)C2	67490867	AVEMOYYTIKPRFZ-CYBMUJFWSA-N	291.354	2.867	0	50	CFAA	
c1ccc(CN2CCN(Cc3ccoc3)CC2)cc1	22779393	VOBMYRSFSZSFSM-UHFFFAOYSA-N	256.349	2.597	0	50	CFAA	
Cc1ccccc1CCC(=O)NC[C@H]1CCN(C(C)C)C1	67817530	VWYDHDJKQZQOJJ-MRXNPFEDSA-N	288.435	2.774	0	50	CFAA	
CN(C[C@@H]1CCCCO1)C(=O)C(C)(C)c1ccccc1	67641673	XUCLDJXLTAMTRM-HNNXBMFYSA-N	275.392	2.992	0	50	CFAA	
COc1cncc(-n2cnc(-c3ccccc3)c2)c1	65496287	IMJJYXYCHANIEJ-UHFFFAOYSA-N	251.289	2.943	0	50	CFAA	
C[C@@H]1CC[C@@]2(CCN(C(=O)c3cccc4nn[nH]c34)C2)C1	119149039	NNLUHUAQMQICRM-BDJLRTHQSA-N	284.363	2.610	0	50	CFAA	
Cc1ccc(C(=O)Nc2cnn(-c3ccccc3)c2)nc1	119943393	YHSKKAPONWTGFY-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
CCC1(CC)CN([C@H](C)c2nnnn2C2CC2)CCS1	361748408	AZPDYUCQJKIFJX-LLVKDONJSA-N	295.456	2.677	0	50	CFAA	
O=C([C@H]1C[C@H]1c1ccc(Cl)cc1Cl)N1CCNCC1	237790267	APNQIONQZPVORK-RYUDHWBXSA-N	299.201	2.529	0	50	CFAA	
CCOc1cc(Sc2nnc(C3CC3)s2)ncn1	126140070	FRZPDFWVHMAMDU-UHFFFAOYSA-N	280.378	2.755	0	50	CFAA	
O=C(NCCC[C@@H]1CCCCO1)c1ccc(O)cc1F	129578537	GYLNTKWZZAXNEX-LBPRGKRZSA-N	281.327	2.610	0	50	CFAA	
CCCCOc1ccc(C)cc1-c1cc2nncn2c(N)n1	214963761	JBKJMLXZNJXMPZ-UHFFFAOYSA-N	297.362	2.861	0	50	CFAA	
CCc1cc(NCCCn2ccnc2)n2nc(C)c(C)c2n1	72411171	IBSZIVIXCVANRJ-UHFFFAOYSA-N	298.394	2.607	0	50	CFAA	
O=C([C@@H]1CCc2ccccc21)N1CC(c2ccccn2)C1	215754156	BMHCHSARJLAGHA-MRXNPFEDSA-N	278.355	2.737	0	50	CFAA	
COc1ccc(S(=O)(=O)n2ccnc2C(C)C)cc1C	41095456	QLXVYLCPOFXOJT-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
Cc1cc(NC(=O)Cn2ccnc2)n(C2CCCCC2)n1	48140027	SLXKSCMJFGZONK-UHFFFAOYSA-N	287.367	2.532	0	50	CFAA	
O=C(COc1ncccn1)Nc1ccc(C(F)(F)F)cc1	82230447	QKKCGOHXKWSEBI-UHFFFAOYSA-N	297.236	2.513	0	50	CFAA	
Cn1c(-c2ccc(-n3ccnc3)nn2)cc2ccccc21	426477543	JWLKYPHUMYCKOA-UHFFFAOYSA-N	275.315	2.821	0	50	CFAA	
CCn1nc(-c2csc(C)n2)nc1CCSC	95522056	UMJVWWUQINREDK-UHFFFAOYSA-N	268.411	2.635	0	50	CFAA	
Cc1nccc(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@H]32)n1	247967056	QZTJPLWILRDHRG-UXIGCNINSA-N	273.380	2.826	0	50	CFAA	
CC[C@@H](NC(=O)c1csc(C(C)C)n1)c1ccnn1C	252502418	UQDPRPCUQITILZ-SNVBAGLBSA-N	292.408	2.881	0	50	CFAA	
OC(CNCc1ccccc1)(C(F)(F)F)C(F)(F)F	604221816	PGNOKJOJLJFJOM-UHFFFAOYSA-N	287.203	2.632	0	50	CFAA	
Cc1nonc1CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2	534653599	PRALGNQJTYMUIU-LLVKDONJSA-N	299.374	2.677	0	50	CFAA	
CC(C)[C@H](NC(=O)c1cc(Cl)cn1C)c1nccn1C	534586323	NHLJNJQOIBETFV-LBPRGKRZSA-N	294.786	2.539	0	50	CFAA	
Cc1nc(NCCCN2CCC[C@@H](CO)C2)ccc1Cl	828711218	SEAOFMBZFLKTEI-CYBMUJFWSA-N	297.830	2.550	0	50	CFAA	
CS(=O)(=O)Cc1ccccc1NCC1CCSCC1	585117843	ZSGQCFFGGIHWDD-UHFFFAOYSA-N	299.461	2.786	0	50	CFAA	
CNC(=O)CC[C@H]1CCCN(CCC=C(C)C)C1	670447260	ZWMPQSVQBYHABJ-CQSZACIVSA-N	252.402	2.581	0	50	CFAA	
c1ccc(-c2n[nH]cc2CN2CCc3nocc3C2)cc1	670457246	GVVDMLIWIXTDOQ-UHFFFAOYSA-N	280.331	2.623	0	50	CFAA	
C=CC(=O)N1CCC2(C=Cc3ccccc3O2)CC1	1335288652	ZNKHJIRTCDKJRY-UHFFFAOYSA-N	255.317	2.639	0	50	CFAA	
Cc1cc(C)c2c(c1)N(CC(=O)NC(C)(C)C)CCC2	170620658	ZARSKQUATISPBE-UHFFFAOYSA-N	274.408	2.971	0	50	CFAA	
C[C@H]1CCCN1Cc1nc(O)c2ccc(Cl)cc2n1	674493565	JYKKQJDIJCFQAE-VIFPVBQESA-N	277.755	2.973	0	50	CFAA	
Cc1cccc([C@H]2CC(=O)N(CN3C4CCC3CC4)C2)c1	783976653	UMIWQPIVKQTIOL-GTPINHCMSA-N	284.403	2.895	0	50	CFAA	
NC1(C(=O)NCC[C@H]2CCC(F)(F)C2)CC2(CCC2)C1	1615551337	AXNCZFIVYHPNEY-LLVKDONJSA-N	286.366	2.590	0	50	CFAA	
O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1	216244548	JEXRPJIDCMJTJF-UHFFFAOYSA-N	289.322	2.525	0	50	CFAA	
Cc1cccnc1CN(C)C(=O)c1cccn1C1CC1	1506427380	IRRVCBBXRKAMLL-UHFFFAOYSA-N	269.348	2.799	0	50	CFAA	
CCNC(=O)c1cc(Br)ccc1Cl	616116	HQSZTPWXSDKGAC-UHFFFAOYSA-N	262.534	2.852	0	50	CFAA	in-vitro
CO[C@@H]1CCN(C(=O)NC[C@H]2CCCC(C)(C)C2)C1	459103285	DRLMVZXLXOVKBH-QWHCGFSZSA-N	268.401	2.633	0	50	CFAA	
c1ccc(C[C@H]2Cc3nnc(C4CCOCC4)n3C2)cc1	1800414964	ZFWJTLLQUWIMKY-AWEZNQCLSA-N	283.375	2.587	0	50	CFAA	
O=C1CCN(c2cccc(Br)c2)CC1	19436681	QRHASCGAIQGKHB-UHFFFAOYSA-N	254.127	2.618	0	50	CFAA	in-vitro
C=CC(=O)N1CCO[C@H](c2c(F)cccc2Cl)C1	863971415	RZLWYALSSWKQEC-NSHDSACASA-N	269.703	2.565	0	50	CFAA	
O=C(C1CCCC1)N1CCN(c2ccccc2F)CC1	5394985	YIELLYYJULZFAL-UHFFFAOYSA-N	276.355	2.665	0	50	CFAA	
Cc1ccc2cc(CN(C)C(=O)CC(C)C)c(=O)[nH]c2c1	5197646	IYOHAJKCHJRSNJ-UHFFFAOYSA-N	286.375	2.841	0	50	CFAA	
COc1ccc2cc(S(=O)(=O)NC(C)(C)C)ccc2c1	11614015	UFRVUZLBWIECCQ-UHFFFAOYSA-N	293.388	2.925	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Cc1ccccc1F	13327145	VETVSRMJDLQWPX-UHFFFAOYSA-N	287.290	2.794	0	50	CFAA	
CC1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1	16857367	DNESDGJZVCKNFY-UHFFFAOYSA-N	287.403	2.993	0	50	CFAA	
Fc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1	19735231	KKMSCNTZDCYNSC-KRWDZBQOSA-N	270.351	2.820	0	50	CFAA	
Cc1cccc(CN2CCc3[nH]nc(C4CC4)c3CC2)n1	1857674028	YEUOJKHEBQIBED-UHFFFAOYSA-N	282.391	2.591	0	50	CFAA	
CCS[C@@H]1CC[C@@H](NC(=O)c2csc(C)n2)C1	225425961	PDAPTJQNXBRQMX-NXEZZACHSA-N	270.423	2.856	0	50	CFAA	
COCc1ccnc(NC(=O)NCC2(C3CC3)CC2)c1	650513753	HPRRTDXRHKIZQO-UHFFFAOYSA-N	275.352	2.540	0	50	CFAA	
O=C(NC1CCCC1)c1ccc(Br)cn1	15021439	VZXHAPJVZJWCAR-UHFFFAOYSA-N	269.142	2.517	0	50	CFAA	in-vitro
Cc1noc(C)c1C[C@H](C)NC(=O)NC1CCCCC1	154854110	XCDWYBZKAMREJD-JTQLQIEISA-N	279.384	2.854	0	50	CFAA	
CNc1ccccc1CN[C@H]1c2ccccc2OC[C@H]1CO	902690153	HZTZURPEKYLZGH-RDTXWAMCSA-N	298.386	2.560	0	50	CFAA	
CC(C)(C)n1cc(-c2cccc3nc(O)[nH]c23)cn1	906185712	YMEBQTIRKVLKJD-UHFFFAOYSA-N	256.309	2.887	0	50	CFAA	
C[C@H](NC(=O)c1[nH]ccc1-c1ccccc1)c1ccn(C)n1	1299178683	MDGILBKFOPZSKF-LBPRGKRZSA-N	294.358	2.906	0	50	CFAA	
Cc1ccc(-c2noc(-c3cnc4ccccn34)n2)cn1	1875260241	MLRGRLBEGBHIMQ-UHFFFAOYSA-N	277.287	2.755	0	50	CFAA	
CCOC(=O)[C@@H]1CC=C(c2cc(C)cc3c2CCNC3=O)C1	1875319875	WUUNNUWOWYHJQD-CYBMUJFWSA-N	299.370	2.637	0	50	CFAA	
CCOc1ccc(CN2CCC[C@@H](c3nc(C)no3)C2)o1	891701254	YIAYTYKQEWERIS-GFCCVEGCSA-N	291.351	2.749	0	50	CFAA	
CC(C)Cc1ccc(-c2cn(C)nc2C(=O)O)cc1	534653370	WIRRHBICCYZCEK-UHFFFAOYSA-N	258.321	2.984	0	50	CFAA	
CCCN1C(=O)O[C@](C)(Cc2ccccc2)[C@@]1(C)O	4686478	RTDDYOVVLFRADB-HUUCEWRRSA-N	263.337	2.559	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2OC(F)(F)F)C[C@H]1CO	191720317	AKUCITNBBRFQDX-PWSUYJOCSA-N	289.297	2.645	0	50	CFAA	
CCOC(=O)CSc1nc2ccc(N)cc2s1	184016	UTKWGIMCGGXPMY-UHFFFAOYSA-N	268.363	2.534	0	50	CFAA	
O=c1c2c3c(sc2nc2n1CCCCC2)[C@@H](O)CCC3	281693	VKKXMHNPDFIXOK-JTQLQIEISA-N	290.388	2.554	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cccc2ccccc12	361760	OGPCYWYEKCTNBH-CYBMUJFWSA-N	255.317	2.749	0	50	CFAA	
C[C@](NC1CCCCC1)(C(N)=O)C1CCCCC1	393455	VYFRNIYBZRNUJK-OAHLLOKOSA-N	252.402	2.733	0	50	CFAA	
Cc1ccnc(SCc2cccc(C(=O)O)c2)n1	527079	VURXFXRVBVKXIE-UHFFFAOYSA-N	260.318	2.776	0	50	CFAA	
C[C@H](NC(=O)c1ccc(Cl)s1)[C@H]1CCCO1	1052174	XFKZUYGPQMBHEA-JGVFFNPUSA-N	259.758	2.699	0	50	CFAA	
C[C@H](CNCc1ccccc1)C(=O)NCc1ccccc1	1507927	HRQIYSUCKIYEGG-OAHLLOKOSA-N	282.387	2.729	0	50	CFAA	
COCCCN1CC[C@H](c2ccccc2)CCC1=O	2356142648	BDLPSONMTAQWQY-OAHLLOKOSA-N	261.365	2.819	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1	2994528	HTLOKPJDXKMQHC-MNOVXSKESA-N	279.311	2.964	0	50	CFAA	
O=C1Nc2ccc3ncsc3c2/C1=C/c1c[nH]cn1	4908387	VFBGXTUGODTSPK-BAQGIRSFSA-N	268.301	2.512	0	50	CFAA	in-vitro
CSc1ncc(Cl)c(C(=O)Nc2cccc(C)n2)n1	6697033	IPSVVCKAOJNSBT-UHFFFAOYSA-N	294.767	2.808	0	50	CFAA	
C[C@H](CNC(=O)N[C@@H]1CC[C@@H](N(C)C)C1)c1cccs1	221699770	LOWZDVJSAOBSGV-JHJVBQTASA-N	295.452	2.634	0	50	CFAA	
CCOc1c(Cl)cc(CNC[C@H](C)O)cc1Cl	10474602	ORRFPUOVSSXHRL-QMMMGPOBSA-N	278.179	2.863	0	50	CFAA	
O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H]2CCC[C@@H]21	225416934	FEMKTNCVFFLENR-OCCSQVGLSA-N	287.359	2.863	0	50	CFAA	
C[C@H](c1ccccn1)N1CCN(C[C@@H]2CCSC2)CC1	225625443	RUZBAPVPOBSOHI-CABCVRRESA-N	291.464	2.513	0	50	CFAA	
CN(C(=O)c1ccccc1)[C@]1(C)[C@H]2CC[C@@H]([C@@H]2O)C1(C)C	101364940	BPZJRWIWBADIFD-YRBFXIGRSA-N	287.403	2.944	0	50	CFAA	
CC1=CC[C@@]2(CO)CO[C@@H](c3ccccc3O)[C@H]1C2	100150617	XQPYFQDHBGUIBQ-CWRNSKLLSA-N	260.333	2.799	0	50	CFAA	biogenic
O=C(NCc1n[nH]c2c1CCCCC2)[C@@H]1CC=CCC1	20537604	DBWXQBWDDQELIC-GFCCVEGCSA-N	273.380	2.651	0	50	CFAA	
C[C@H](O)C[C@H](C)NC1CC(c2cccc(F)c2)C1	228073525	ABYOZGBRRQTJDH-MYTXZNPBSA-N	251.345	2.821	0	50	CFAA	
COCCCn1ccnc1-c1cccc(OC)c1OC	67921520	WEJUACWIFPUCIO-UHFFFAOYSA-N	276.336	2.604	0	50	CFAA	
COc1ccc(CC[C@H](C)N2CCC[C@@H](CO)C2)cc1	23282497	OZBWKDNYLWENKI-GOEBONIOSA-N	277.408	2.721	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=S)NCC(C)C)cc1	13496753	BZJCXCMOZDURCF-UHFFFAOYSA-N	279.409	2.612	0	50	CFAA	
CCCC(=O)N1CCC(N2CCCC[C@@H]2CCOC)CC1	67587577	UYJDXNVHRUVTPV-OAHLLOKOSA-N	296.455	2.669	0	50	CFAA	
Cc1cc(C[C@H](C)NC(=O)CC2=CCCCC2)[nH]n1	67642618	WFNAURROCKBUMA-NSHDSACASA-N	261.369	2.656	0	50	CFAA	
CCOC(=O)Nc1cccc(C(=O)c2ccccn2)c1	36646373	TXVLHLZPSAVFCJ-UHFFFAOYSA-N	270.288	2.881	0	50	CFAA	
CC[C@H](C)NC(=O)c1cnn2c(C(F)F)cc(C)nc12	2769509	OTIDICCEUXPXFF-ZETCQYMHSA-N	282.294	2.504	0	50	CFAA	
C[C@H]1C[C@@H]1c1ccc(CN(C2CC2)S(=O)(=O)C2CC2)o1	122907271	NNDXAJMZRWDOBY-HZMBPMFUSA-N	295.404	2.860	0	50	CFAA	
O=C(Nc1cccc(C(=O)O)c1O)c1ccccc1Cl	4593317	HYDFGSWEMTWMLC-UHFFFAOYSA-N	291.690	2.996	0	50	CFAA	
CC(=O)N[C@@H]1CN(c2ccnc3ccccc23)C[C@H]1C(C)C	77522396	ZGYVIJDIVMOZEV-DOTOQJQBSA-N	297.402	2.832	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)Nc1nnc(C(F)(F)F)s1	120772189	MIDLMJBLSBIRSV-SCSAIBSYSA-N	265.260	2.542	0	50	CFAA	
c1cc2[nH]ccc2c(-c2noc([C@@H]3C[C@@]34CCOC4)n2)n1	329609073	QXNYDFZPICTPEG-ZUZCIYMTSA-N	282.303	2.507	0	50	CFAA	
C[C@@H]1CC[C@H](CC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)C1	122258779	NJCDBJMEHQMOHV-IPYPFGDCSA-N	291.395	2.827	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)N1C[C@H]2CC[C@H]1C2	124275580	KZEXVQZLESRLKY-WPRPVWTQSA-N	252.264	2.981	0	50	CFAA	
Cc1nccc(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)n1	363286623	NQUOATNYQWNJKG-LSDHHAIUSA-N	288.395	2.553	0	50	CFAA	
O[C@@H](COc1cccc(-n2ccnc2)c1)c1ccccc1	155124662	WIUBFXJMOJRUFX-KRWDZBQOSA-N	280.327	2.985	0	50	CFAA	
Cc1ccccc1-c1noc([C@@H](C)N2CC(O)(C3CC3)C2)n1	365698741	ARWRZEKDMSTGEU-GFCCVEGCSA-N	299.374	2.563	0	50	CFAA	
Cc1ccc(Nc2nc(N)nc(-c3c(C)noc3C)n2)cc1	32573386	QOVVYNMHIBREBA-UHFFFAOYSA-N	296.334	2.778	0	50	CFAA	
COc1ccc(-c2ccc(CN3CCOCC3)cn2)c(C)c1	216027497	MWTWLXDOAAJKFA-UHFFFAOYSA-N	298.386	2.898	0	50	CFAA	
O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	240465979	GBWONCMURNYTTN-XXINRUCKSA-N	260.312	2.992	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1CCNC(=O)C1)c1cccc2ccccc12	158363987	QEAMOKQNGNHYGO-OCCSQVGLSA-N	296.370	2.543	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@H]2CC[C@@H](N)C2)C1	262648567	UAZAJEGNUUXKDT-CAOSSQGBSA-N	286.419	2.827	0	50	CFAA	
CCCC[C@@H](NC(=O)C(=O)c1cccnc1)c1cccnc1	220036205	COUHQBSCUOOADQ-OAHLLOKOSA-N	297.358	2.707	0	50	CFAA	
CCOC(=O)c1c(C)c(Br)c(C)n1C	146165875	KIDKSUMHUFEQDK-UHFFFAOYSA-N	260.131	2.581	0	50	CFAA	
COc1cccc2c1NC(=O)C[C@H]2c1nc(C2CCC2)no1	199287456	RIYOZTOSVQLWOT-LLVKDONJSA-N	299.330	2.820	0	50	CFAA	
COCCN(CC1CC1)C(=O)Nc1c(C)cccc1OC	96138266	LFGAKMLUJOGYFK-UHFFFAOYSA-N	292.379	2.894	0	50	CFAA	
CN(Cc1cccc2nonc12)C1CCSCC1	97492457	OAQLFXJSKUVGSC-UHFFFAOYSA-N	263.366	2.550	0	50	CFAA	
CC[C@@H](Nc1nccc(-c2ccccn2)n1)c1ccnn1C	97553147	MTOJTFZXGOZDQG-GFCCVEGCSA-N	294.362	2.835	0	50	CFAA	
O=C1CSc2ccccc2N1C[C@@H]1CCCCO1	95367392	GLALDUJNXQSIRU-NSHDSACASA-N	263.362	2.694	0	50	CFAA	
COc1cc(C)ccc1CN1CC[C@](C)(O)[C@H](C)C1	92045734	WHYYOKHDCGDUJX-CJNGLKHVSA-N	263.381	2.596	0	50	CFAA	
CNC(=O)c1ccc(C[C@H]2COc3ccccc3C2)cc1	91603453	PTQHHUQSAYKGQX-CQSZACIVSA-N	281.355	2.840	0	50	CFAA	
COCCC[C@@]1(CO)CCCN(Cc2ccsc2)C1	91896215	JFKPXPQXZTUGDB-HNNXBMFYSA-N	283.437	2.749	0	50	CFAA	
CC[C@@]1(CO)CCCN(C(=O)c2ccc(CSC)o2)C1	92065789	QJAQWXKCBIASOF-OAHLLOKOSA-N	297.420	2.767	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N2CCC[C@H]2c2ccco2)c1C	97674294	QVPIJMZHEXASFN-AWEZNQCLSA-N	287.363	2.916	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)C2CCCCCC2)C[C@H]1C1CC1	91562801	XDEMIDWAXTYJKH-UONOGXRCSA-N	279.380	2.526	0	50	CFAA	
O=C1[C@H]2[C@H]3[C@@H]4CC[C@H]5[C@H]6[C@H]7C[C@@H]1[C@H]1[C@H]2[C@H]2[C@H]([C@H]6[C@H]([C@@H]32)[C@@H]45)[C@@H]71	247706575	FMGOPUJIWNKSPC-BUTZSPJBSA-N	278.395	2.707	0	50	CFAA	
Cc1cnc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)o1	299752827	VPPIEGPRSHZUIM-CYBMUJFWSA-N	286.379	2.505	0	50	CFAA	
COc1cc(I)c(F)cc1F	259431667	UOCICMJFLQNAIF-UHFFFAOYSA-N	270.016	2.578	0	50	CFAA	
Cc1[nH]nc(CCC(=O)NC2(Cc3ccccc3)CC2)c1C	534676003	DEJKQTGMLVQOQV-UHFFFAOYSA-N	297.402	2.851	0	50	CFAA	
CCc1cc(C(=O)NCCc2nc(C(C)C)no2)cs1	299787754	YBJRDACIDMPAAR-UHFFFAOYSA-N	293.392	2.789	0	50	CFAA	
C[C@H](NC(=O)CCCN1CCCC1)C1=CCCCC1	827989696	WEMMZXDUPIUJHQ-AWEZNQCLSA-N	264.413	2.868	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)C(=O)[C@H]1CC=CCC1	584887534	AHNQSWIFGQOVHZ-ZDUSSCGKSA-N	281.359	2.945	0	50	CFAA	
CNC(=O)C[C@@H]1CCN(Cc2csc3ccccc23)C1	670456234	WELNYJDGKWPGDK-LBPRGKRZSA-N	288.416	2.859	0	50	CFAA	
CC(C)(C)OC(=O)N[C@](C)(Cc1ccc(F)cc1)C(=O)O	44154426	FYZOMAOEKLIUIA-OAHLLOKOSA-N	297.326	2.736	0	50	CFAA	in-vitro
Cc1nc([C@@H](C)N(C)C(=O)Cn2cccc2)c(C)s1	952861167	XYGGOPKFKWIWLT-SNVBAGLBSA-N	277.393	2.781	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C2CCC2)o1	408097450	KXYHLBXXVRFWHY-GFCCVEGCSA-N	269.366	2.541	0	50	CFAA	
Cc1cc(CNC(=O)N[C@H]2CC(C)(C)c3ccccc32)n[nH]1	676245646	MJBNWJVTRVSUAE-HNNXBMFYSA-N	298.390	2.940	0	50	CFAA	
Cc1ccc(C)c([C@H](C)NC(=O)CN2CCC(F)CC2)c1	1506411570	ZJPKGIVLPJRKJQ-AWEZNQCLSA-N	292.398	2.915	0	50	CFAA	
COc1ccc(-c2cc(OC(C)C)nc(N)n2)cc1F	1529133713	ARAFNFIMBUYOKX-UHFFFAOYSA-N	277.299	2.661	0	50	CFAA	
Cc1ccc(CN2CCN(C(=O)C3CCCC3)CC2)cc1	16603790	XQGFTQTUHYQDTN-UHFFFAOYSA-N	286.419	2.829	0	50	CFAA	
CCc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1	16605799	POWLPLUMCCFYIU-UHFFFAOYSA-N	298.386	2.800	0	50	CFAA	
Cc1ccc(NC(=O)NCCN2CCCCC2)cc1	6741712	MQCQWHGBIKAMOR-UHFFFAOYSA-N	261.369	2.602	0	50	CFAA	
O=C(O)Cc1cccc(-c2cccc3nc(O)[nH]c23)c1	1875251500	PHEDXRSQQPHDTA-UHFFFAOYSA-N	268.272	2.563	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1C	398299	ALDOTQLTSDBMCJ-ZIAGYGMSSA-N	273.332	2.909	0	50	CFAA	
Oc1cc(Br)c(O)cc1Br	391567	VALXCIRMSIFPFN-UHFFFAOYSA-N	267.904	2.623	0	50	CFAA	in-vitro
C[C@@](CO)(CNC(=O)c1ccsc1)Cc1ccccc1	225388601	GZTMONHECVDTKH-INIZCTEOSA-N	289.400	2.719	0	50	CFAA	
CC[C@H](C(=O)Nc1ccc(C)nc1O)c1c(C)noc1C	330853301	MLDLIENOFJBLJN-NSHDSACASA-N	289.335	2.833	0	50	CFAA	
CCOC(=O)c1c[nH]c2ccc(C(F)(F)F)cc2c1=O	8870911	SPGPSFWOMJQSDF-UHFFFAOYSA-N	285.221	2.724	0	50	CFAA	in-vitro
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccnc(F)c1	238852434	FZVWNOSZVPLXBU-IKOXMDCHSA-N	274.339	2.775	0	50	CFAA	in-vitro
CN(C)C[C@H](NC(=O)c1ccoc1)c1ccc(Cl)cc1	253393151	VJWQWLJQQHRUSW-AWEZNQCLSA-N	292.766	2.966	0	50	CFAA	
C[C@H](N)C(=O)N(C)C1c2ccccc2-c2ccccc21	157396092	GHQLLTDVFORJHO-NSHDSACASA-N	266.344	2.562	0	50	CFAA	
CCn1nc(C2CC2)cc1C(=O)Nc1cccc2nccn12	903620319	MQTDQQVEDADECE-UHFFFAOYSA-N	295.346	2.680	0	50	CFAA	
CC[C@@H](CN)Cc1cccc(-c2cc(N)ccc2CCO)c1	863726644	MFMLLDTVVFESKS-CQSZACIVSA-N	298.430	2.998	0	50	CFAA	
Cc1ccsc1CN(C(=O)/C=C/CN(C)C)C(C)C	1875375509	FTOZZRKBHJEZNX-VOTSOKGWSA-N	280.437	2.911	0	50	CFAA	
O=C(NC1CCC1)c1ccc(Cl)c(N2CCCC2)n1	1875310031	AHVNYRURAFHXJD-UHFFFAOYSA-N	279.771	2.618	0	50	CFAA	
Cn1cc(C[N@]2C[C@H]2COc2ccc3ccccc3c2)cn1	1875378603	HLNYITZHCXGCSZ-LAUBAEHRSA-N	293.370	2.837	0	50	CFAA	
CCCN1CCC(N(C)CCC[C@@H]2CCCO2)CC1	32541230	INOMOGODLUVEJE-MRXNPFEDSA-N	268.445	2.752	0	50	CFAA	
O=S1(=O)CC[C@@H](CN2CCCC3(CCCCC3)CC2)C1	336149897	FNNQTBWIKINORL-HNNXBMFYSA-N	299.480	2.858	0	50	CFAA	
c1ccc(-c2cnc(=NCCO[C@@H]3CCCCO3)[nH]c2)cc1	2325814051	MLEBFUDHXAMGJT-MRXNPFEDSA-N	299.374	2.521	0	50	CFAA	
Clc1cc(CNc2cnccc2-n2ccnn2)cs1	2325823403	RDFGHSQUNFSGLL-UHFFFAOYSA-N	291.767	2.989	0	50	CFAA	
CC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1	179737	FNVDONIOVIBHMX-UHFFFAOYSA-N	281.267	2.780	0	50	CFAA	
Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21	196215	RVGRRGVANOXDKT-UHFFFAOYSA-N	286.356	2.547	0	50	CFAA	
Fc1cccc(F)c1CN1CCN(c2ccccn2)CC1	759076	FDWLJOQCTLGKRG-UHFFFAOYSA-N	289.329	2.682	0	50	CFAA	
COc1ccccc1CNC(=O)c1csc(C)c1	1055471	LETUREBZROMLNE-UHFFFAOYSA-N	261.346	2.995	0	50	CFAA	
Cc1cccc(N[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)c1	2812089	SQCRJBZUWRCWBQ-HNNXBMFYSA-N	298.317	2.878	0	50	CFAA	
O[C@]1(c2cc3ccccc3cn2)COc2ccccc2O1	3145508	JVYUBGNSKNNIJM-QGZVFWFLSA-N	279.295	2.851	0	50	CFAA	
Cc1cccc(CC(=O)N2CCN(c3ccccc3)CC2)c1	6714992	HXQUQMCXNZLEBL-UHFFFAOYSA-N	294.398	2.886	0	50	CFAA	
Cc1ccc(CC(=O)NCc2cccc(F)c2)cc1	58688195	MNMPVKGPVBORGX-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
CN1CC[C@](O)(c2ccccc2)[C@H]([C@@H](O)c2ccccc2)C1	8612850	BGKCTMYJKSVGSD-FHWLQOOXSA-N	297.398	2.560	0	50	CFAA	
C[C@H]1CN([C@H](C)Cc2ccccc2F)C[C@@H](C)O1	23279943	RWXSTOGCNVPKTD-UPJWGTAASA-N	251.345	2.866	0	50	CFAA	
Cc1ccc(CS(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1	103489282	VJUSZRVDHCCCAR-KKUMJFAQSA-N	279.405	2.603	0	50	CFAA	
CCN(CCOC)[C@@H](C(=O)O)c1ccc(OC(C)C)cc1	55370356	RFTIQKOIWGAJDB-OAHLLOKOSA-N	295.379	2.568	0	50	CFAA	
C[C@@H](Cn1cncn1)NCc1ccc2sccc2c1	65433850	BIQWIOXDMGXPHX-NSHDSACASA-N	272.377	2.671	0	50	CFAA	
CC(C)c1nccc(CN2CCC[C@H](c3ccn[nH]3)C2)n1	67909390	RIZJFGSJDGLBBF-ZDUSSCGKSA-N	285.395	2.703	0	50	CFAA	
O=C1CCN(C(=O)C2CCCCC2)c2ccccc2N1	118619235	GDXWGTJCGQNNQQ-UHFFFAOYSA-N	272.348	2.942	0	50	CFAA	
CN(C[C@H]1CCCCO1)C(=O)C(C)(C)c1ccccc1	67641675	XUCLDJXLTAMTRM-OAHLLOKOSA-N	275.392	2.992	0	50	CFAA	
NC(=O)CCc1ccc(OCc2ccccc2)cc1	118219536	DESSUCZYFUZURW-UHFFFAOYSA-N	255.317	2.684	0	50	CFAA	
CN(Cc1ccc(Cl)nc1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	67675513	FTHBWMITYHHNQG-KGYLQXTDSA-N	276.767	2.906	0	50	CFAA	
CCc1nc(CCC(=O)O)n(-c2ccc(C(C)C)cc2)n1	34927188	ZYQUELZWZTXGAD-UHFFFAOYSA-N	287.363	2.970	0	50	CFAA	
c1cncc(CN(Cc2nc(-c3ccco3)no2)C2CC2)c1	124688876	QVTRUYSXYGZSJY-UHFFFAOYSA-N	296.330	2.889	0	50	CFAA	
NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCCC1	38808916	FNLFYBHUAIQAHA-LBPRGKRZSA-N	258.287	2.801	0	50	CFAA	
Cc1ccc(O)c(CNC[C@H]2CCO[C@@H]2c2ccccc2)n1	328631230	QQGZDGASSFBJJJ-CRAIPNDOSA-N	298.386	2.963	0	50	CFAA	
CC1(C)OCC(C)(C(=O)N2CC3(CCC3)[C@@H]2C2CC2)CO1	365785297	VYBJQUUXVWXIED-ZDUSSCGKSA-N	293.407	2.567	0	50	CFAA	
C[C@@]1(NC(=O)Cc2c[nH]c3ncccc23)CC=CCC1	333754470	NVFYHSUKYYAPMZ-MRXNPFEDSA-N	269.348	2.720	0	50	CFAA	
CC(C)C(=O)Nc1cc(C(=O)NCc2ccccc2)ccn1	338469421	IGGNTURFNXMIRJ-UHFFFAOYSA-N	297.358	2.606	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)Cc2ccc(N(C)C)cc2)cn1	220034621	IQEADHHNUQKVMY-CQSZACIVSA-N	297.402	2.876	0	50	CFAA	
C[C@@H](C(=O)NCc1nc(C(F)(F)F)cs1)C1CC1	175356279	MUDRTNXVOIFOIX-ZCFIWIBFSA-N	278.299	2.824	0	50	CFAA	
C[C@@]1(CNC(=O)c2ccc3ncccc3c2)CCCO1	176490842	STSLPKQJKQOGPZ-INIZCTEOSA-N	270.332	2.534	0	50	CFAA	
COc1cc(N2CCC[C@H]2C(F)(F)F)ccc1N	85652829	LPEHQUMQJRYXSX-NSHDSACASA-N	260.259	2.809	0	50	CFAA	
CC1(C)COC2(C=C([C@H](O)c3ccccc3)OCC2)OC1	45072223	ZHTZMQWQNIAADO-OAHLLOKOSA-N	290.359	2.794	0	50	CFAA	
CC(C)n1cc(CN[C@H]2CCOc3ccc(F)cc32)nn1	289666921	IONMRTOJGFRMRI-AWEZNQCLSA-N	290.342	2.612	0	50	CFAA	
CC(=O)N(C)c1cccc(NC(=O)c2cccs2)c1	44821731	XSQDTBYZQSNVIR-UHFFFAOYSA-N	274.345	2.983	0	50	CFAA	
CC[C@H](C)c1ccc(-c2nnc(C(=O)N(C)C)[nH]2)cc1	426489718	WHNWZRWQAHLGEE-JTQLQIEISA-N	272.352	2.687	0	50	CFAA	
COc1ccc(-c2cnn(C)c2C(C)=O)cc1Cl	426390019	YRLMBBWBVQLZAF-UHFFFAOYSA-N	264.712	2.952	0	50	CFAA	
CCCCc1c(C)nc(N)nc1N1CCC(F)(F)CC1	91746060	WKSVXWJGGVDMKN-UHFFFAOYSA-N	284.354	2.945	0	50	CFAA	
N[C@@H]1CCN(C(=O)Nc2cccc(OC3CCCC3)c2)C1	96151704	SMJGEIMNZGGCCO-GFCCVEGCSA-N	289.379	2.573	0	50	CFAA	
Cn1ccnc1[C@H](Nc1nnc(C2CC2)o1)c1ccccc1	95353353	BSTDIGLRBCNNQB-CYBMUJFWSA-N	295.346	2.882	0	50	CFAA	
CCc1nc(C)c(CNc2nc(N)ncc2CC)s1	95389574	QEWKCDMPTIIIKM-UHFFFAOYSA-N	277.397	2.561	0	50	CFAA	
Cc1c(Cl)cc(C(=O)N2CC=C[C@H]2CO)cc1Cl	95357915	UFJJUOPMSCLPKE-JTQLQIEISA-N	286.158	2.675	0	50	CFAA	
CNC(=O)c1ccccc1CC[C@@H]1COc2ccccc2O1	244773712	PFAOWEXZYZXRBV-CQSZACIVSA-N	297.354	2.819	0	50	CFAA	
O=C1CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N1C1CC1	246325199	SCEBQEXKOXURIY-DOTOQJQBSA-N	284.403	2.662	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C32CC2)c1	259591431	YOMKQGJRHFMRFI-KBXIAJHMSA-N	297.354	2.847	0	50	CFAA	
COC(=O)CCN(C)[C@@H]1CCCC[C@H]1Oc1ccccc1	261361540	NSPIHLJDVJDQKM-HZPDHXFCSA-N	291.391	2.872	0	50	CFAA	
c1ccc2c(c1)CC1(CO2)CN(Cc2cncs2)C1	1940197386	MLTPCGKPNFMWTB-UHFFFAOYSA-N	272.373	2.580	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2Cc2nc[nH]c2C)no1	299770580	SMGAQRHDEIXXSL-AWEZNQCLSA-N	260.341	2.742	0	50	CFAA	
CO[C@@H](C)C(=O)c1cccnc1NC(=O)OC(C)(C)C	725346571	IYZLTXNMTFJWQZ-VIFPVBQESA-N	280.324	2.646	0	50	CFAA	
c1ccc2c(c1)CC[C@H](NCCc1noc(C3CC3)n1)C2	584889698	KXAHQDOGXNMYBJ-HNNXBMFYSA-N	283.375	2.637	0	50	CFAA	
Cc1ccc(-c2n[nH]c(Cc3csc(C)n3)n2)o1	670462508	GIJQNAPPQOHHAC-UHFFFAOYSA-N	260.322	2.729	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](Cc2ccccc2OC)C1	888102196	GUYMCQPRVKILLW-ZDUSSCGKSA-N	259.349	2.662	0	50	CFAA	
Cc1nc(Cc2nc(-c3nccn3C)cs2)cs1	408522885	DSVOSVMCTVFCRF-UHFFFAOYSA-N	276.390	2.899	0	50	CFAA	
C[C@@](O)(CC(=O)N1CCc2ccccc2C1)c1ccccc1	272657499	MCXOCSKJJCPTHS-LJQANCHMSA-N	295.382	2.869	0	50	CFAA	
C[C@H](c1ccncc1)N1CCC(n2ccnc2)CC1	169984109	OADXKOGIJVDXRV-CYBMUJFWSA-N	256.353	2.676	0	50	CFAA	
COc1cc(-c2noc([C@H](C)c3c(C)n[nH]c3C)n2)ccn1	170085016	GUCHWNGTTMHSMF-MRVPVSSYSA-N	299.334	2.632	0	50	CFAA	
C[C@@H](O)C[C@H]1CCCN1C(=O)c1ccc2cccc(O)c2c1	1615551698	SVSKXQBAWLDBND-IUODEOHRSA-N	299.370	2.921	0	50	CFAA	
O[C@H]1CN(Cc2ccccc2-c2ccccc2)C[C@@H]1F	1616079000	UXWYJAMVWHEHLC-IRXDYDNUSA-N	271.335	2.868	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2ccoc2)nc2ccccn12	1857698544	XDZGNRTWRHOCCK-UHFFFAOYSA-N	269.304	2.508	0	50	CFAA	
N[C@H]1CCN(Cc2ccc(-c3ccccc3)s2)C1	216044151	NLOZKOKGQJHPAA-ZDUSSCGKSA-N	258.390	2.948	0	50	CFAA	
c1ccc([C@H]2Cc3nnc(C4CCOCC4)n3C2)cc1	1800410145	ONWFNLCPNDXFDQ-AWEZNQCLSA-N	269.348	2.512	0	50	CFAA	
COc1cc(Br)nc(Br)c1	34555411	FBLLPCQLOGKHAL-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	in-vitro
NCC1CCN(Cc2ccc(Cl)cc2F)CC1	162308606	AWMUVRHGLGVLSK-UHFFFAOYSA-N	256.752	2.650	0	50	CFAA	
COC(=O)c1ccc(NC(=O)C(C)(C)C)c(Cl)n1	35270479	MRLNFXVKFSJUHZ-UHFFFAOYSA-N	270.716	2.506	0	50	CFAA	in-vitro
Oc1cc(C2CCN(Cc3nccs3)CC2)ccn1	1772818414	DHOHFJYFCXYIEU-UHFFFAOYSA-N	275.377	2.623	0	50	CFAA	
Cc1ccc(CSc2nc(C)cc(=O)[nH]2)c(C)c1	5318163	NUVHJGXWVWNELR-UHFFFAOYSA-N	260.362	2.987	0	50	CFAA	
COC(=O)c1ccc(C(=O)Nc2ccc(OC)cc2)cc1	5559897	QOXJZHRWZFRQGX-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	
COc1ccc(CN[C@@H]2C[C@H](C)N(C)C[C@@H]2C)cc1OC	12489653	DAGGEUHIWOTDNG-KCQAQPDRSA-N	292.423	2.522	0	50	CFAA	
CC(C)(C)OC(=O)N[C@]1(C)CCCC[C@@H]1C(=O)O	12954662	LSHSJLZEFNANGN-NOZJJQNGSA-N	257.330	2.545	0	50	CFAA	
CCCN(CCC)C(=O)c1cccc(NC(C)=O)c1	14560837	NOOAMEIEQXPDEF-UHFFFAOYSA-N	262.353	2.907	0	50	CFAA	
CC(C)Oc1ccc(OCCN2C[C@H](C)O[C@H](C)C2)cc1	16488858	XMYVFSCCOWFUCW-GASCZTMLSA-N	293.407	2.962	0	50	CFAA	
Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)o1	16580670	DUSAVCMYHMFBKE-UHFFFAOYSA-N	298.386	2.982	0	50	CFAA	
CCCn1ncc(CN[C@H]2COc3ccccc3C2)c1C	19225143	LWQPRLNPLBTVFU-MRXNPFEDSA-N	285.391	2.695	0	50	CFAA	
COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@@H]3NCC2	19550901	KUECBJOPWMRHEX-AWEZNQCLSA-N	297.354	2.819	0	50	CFAA	
C[C@H](c1cccc(Br)c1)N1CCOCC1	156340335	KDWFLFIFJDRZLP-SNVBAGLBSA-N	270.170	2.842	0	50	CFAA	
O=C(NCc1cccnc1)[C@H]1C[C@@H]1C1CCCCC1	128502107	BPAPFECFDGWRBM-CABCVRRESA-N	258.365	2.914	0	50	CFAA	
CCc1nocc1Cn1cc([C@@H](O)c2ccccc2)cn1	902852023	IMHREVGSUPWSQG-INIZCTEOSA-N	283.331	2.564	0	50	CFAA	
Cn1ccc2cccc(NC[C@H](O)CC3(O)CCCC3)c21	905336481	WWDFESUOYKHZDV-CQSZACIVSA-N	288.391	2.646	0	50	CFAA	
N=C(NCCc1cccc2[nH]ccc12)Nc1ccccn1	848988273	PEIWTFUQGCMSFN-UHFFFAOYSA-N	279.347	2.742	0	50	CFAA	
C=CC(=O)N[C@H]1CCN(C(=O)CCC)c2ccccc21	1875370730	AXAWJGFPEYKOSX-ZDUSSCGKSA-N	272.348	2.567	0	50	CFAA	
Cc1ccc(F)c2oc(C(=O)NC[C@@H]3CCOC3)cc12	1774365555	SXFGYHKILAOPRQ-JTQLQIEISA-N	277.295	2.647	0	50	CFAA	
COCc1ccc(-c2noc([C@H]3C[C@@H]4C[C@H](N)[C@@H]4C3)n2)cc1	1775961003	PUVGWJJZAJEGNG-BARDWOONSA-N	299.374	2.724	0	50	CFAA	
C[C@H]1CCN(C(=O)C[C@H]2CSCCN2)c2ccccc21	237549123	LIUBYAQAPZDSJZ-STQMWFEESA-N	290.432	2.622	0	50	CFAA	
COc1ccccc1[C@@H]1CCCN1Cc1ncc[nH]1	97609983	DTUUTWMEBQKVLG-ZDUSSCGKSA-N	257.337	2.755	0	50	CFAA	
C1=C(CN2CCC[C@H](CN3CCOCC3)C2)CCCC1	450402664	KXZAIFQVIRMQQD-QGZVFWFLSA-N	278.440	2.531	0	50	CFAA	
O=C1C[C@H](c2ccccc2)CN1Cc1cscn1	95523572	SMDJAHIGQDDIJZ-LBPRGKRZSA-N	258.346	2.659	0	50	CFAA	
CC1(C)CC[C@@H](N2CCCN(c3ncccn3)CC2)C1	364864777	UZMUIIXEONUDDD-CQSZACIVSA-N	274.412	2.567	0	50	CFAA	
COCc1nc(-c2ccc3sc(C)nc3c2)nn1C	2100483406	RDKMMLZEGDKPRB-UHFFFAOYSA-N	274.349	2.547	0	50	CFAA	
O=C(O)[C@H]1C=CCC[C@@H]1C(=O)Nc1cccc(Cl)c1	398296	DOORBDUDTXPZOW-RYUDHWBXSA-N	279.723	2.946	0	50	CFAA	
CCC(CC)C(=O)Nc1sc(C)c(C)c1C(N)=O	433646	OJGILVHUXMUVMH-UHFFFAOYSA-N	268.382	2.839	0	50	CFAA	
COc1ccc(CCNC(=O)C(Cl)(Cl)Cl)cc1	449702	VRNZHWBMZVYENA-UHFFFAOYSA-N	296.581	2.724	0	50	CFAA	
Cc1ccc(O)c(NC(=S)NC(=O)c2cccs2)c1	455855	GVZQBHWNKJKWGR-UHFFFAOYSA-N	292.385	2.889	0	50	CFAA	
c1ccc(CN2CCC(N[C@@H]3CCSC3)CC2)cc1	757852	FVZSWYBJWJQBOE-MRXNPFEDSA-N	276.449	2.746	0	50	CFAA	
Cc1ccc(Cl)c(OCC(=O)NCc2ccco2)c1	1055031	FCWPUZHOAAKTTK-UHFFFAOYSA-N	279.723	2.937	0	50	CFAA	
COc1cccc(C(=O)N2CCC[C@H](C)C2)c1OC	1055730	IMDREKQNYJJVSW-NSHDSACASA-N	263.337	2.576	0	50	CFAA	
O=C(NC(=S)NC1CCCC1)c1cc2ccccc2o1	1154311	KGCFMUAUWXMMQL-UHFFFAOYSA-N	288.372	2.980	0	50	CFAA	
O[C@@H](Cc1cnccn1)c1ccc(C(F)(F)F)cc1	1494976	WFHVBNWEFACURM-LBPRGKRZSA-N	268.238	2.772	0	50	CFAA	
CC[C@H](C)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C	2389782	AHJOCXORPOFIQH-VHSXEESVSA-N	259.346	2.791	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccccc2C(=O)O)cc1	3315122	LKSSGQPKPOXDSG-UHFFFAOYSA-N	299.326	2.502	0	50	CFAA	
C[C@@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1	4163931	IEJVYXHPPDDFNG-MRVWCRGKSA-N	257.333	2.608	0	50	CFAA	
O=C(O[C@H]1CCCC[C@@H]1O)c1ccc(Br)o1	4659310	LXKZMEJUXZNDRG-YUMQZZPRSA-N	289.125	2.502	0	50	CFAA	
COc1ccc(-c2ccc(CNCCO)o2)cc1Cl	4942937	XZFBDOANSMQHKJ-UHFFFAOYSA-N	281.739	2.691	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NC2CCC(C)CC2)cc1	6700775	TWXZPINXZMQTGJ-UHFFFAOYSA-N	274.364	2.628	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)NCc2ccco2)cc1	6709605	INOLCBUNVSCARM-GFCCVEGCSA-N	273.332	2.926	0	50	CFAA	
C[C@H](NC(=O)Nc1ccccc1F)[C@@H]1CCCO1	6729977	SYZPWLXGRNTCHD-CABZTGNLSA-N	252.289	2.515	0	50	CFAA	
Cc1ccccc1Cc1c(C)nc2c(C(=O)O)cnn2c1C	6921125	UOFDVGIFEPSYOA-UHFFFAOYSA-N	295.342	2.944	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCc2cc(C(=O)O)ccc21	114622566	HMQXSAHTXHSFCY-LBPRGKRZSA-N	277.320	2.897	0	50	CFAA	
Cc1ccccc1N[C@H]1CC(=O)N(c2ccccc2)C1=O	100497184	GUASWPVWOBOQQU-HNNXBMFYSA-N	280.327	2.739	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1	100082759	HQFQBZPCZUXJHZ-GWIFVGGISA-N	267.328	2.697	0	50	CFAA	
CC1(C)Cc2cccc([C@H]3CC(=O)Nc4n[nH]cc43)c2O1	65376259	NNQMBYNTXKMXMX-LLVKDONJSA-N	283.331	2.597	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cc(C2CC2)n[nH]1	67966845	KJXFSHJETCWVJV-LBPRGKRZSA-N	259.353	2.858	0	50	CFAA	
CN(C(=O)[C@@H]1OCCc2ccccc21)c1ccccc1	136769990	LBMFSKNLLKRMCD-MRXNPFEDSA-N	267.328	2.963	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)/N=c1\sccn1Cc1ccccc1	137301230	YBUXVGMVYRXNGY-QQOGMKOOSA-N	272.373	2.681	0	50	CFAA	
Cc1nc(C)n(CCCN[C@@H]2CCCC(C)(C)C2)n1	67725325	PHBVTRAUEKTSOR-CQSZACIVSA-N	264.417	2.843	0	50	CFAA	
COC(=O)/C=C/c1cc(Br)ccc1F	60024423	GYWRMVBEENZIRO-GORDUTHDSA-N	259.074	2.774	0	50	CFAA	
FC(F)(F)c1ccc2nnc(-c3ccccn3)n2c1	65366294	JXBPANWKTYBPAB-UHFFFAOYSA-N	264.210	2.810	0	50	CFAA	
C[C@@H]1OCC[C@@H]1NC[C@H]1CCO[C@@H]1c1ccccc1	328621980	IEANYVSFELAXQZ-DRPJVOAASA-N	261.365	2.531	0	50	CFAA	
COc1cccc(C=O)c1NC(=O)OC(C)(C)C	34398110	JVLARPBIRYFAFJ-UHFFFAOYSA-N	251.282	2.855	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1C(=O)N1CCc2ccccc21	376162	DNFISCUJUKWLBU-UHFFFAOYSA-N	295.264	2.642	0	50	CFAA	
N[C@@H](CCO)c1ccc(OCc2ccccc2)cc1	4089656	LTGQQRZGPYYPNY-INIZCTEOSA-N	257.333	2.648	0	50	CFAA	
CC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)COC1CCCC1	230150676	XWVOSHBRKNDHKJ-BPLDGKMQSA-N	282.380	2.692	0	50	CFAA	
O=C(O)COc1cc(Cl)ccc1Br	216588336	HLNADVQVKXVDMP-UHFFFAOYSA-N	265.490	2.566	0	50	CFAA	
CCn1c(C)nnc1SCC[C@@H]1CCCCN1C	253416117	PMQAXROBZISLDQ-LBPRGKRZSA-N	268.430	2.573	0	50	CFAA	
CN(Cc1ccncc1)Cc1n[nH]c2c1CCCCC2	215014368	ABPWEJFHGTUKGB-UHFFFAOYSA-N	270.380	2.706	0	50	CFAA	
Cn1cccc1C(=O)Nc1cccc(-c2cnco2)c1	363098219	GURZDVYZDKDBBD-UHFFFAOYSA-N	267.288	2.932	0	50	CFAA	
CC(C)c1nc(CN(C)Cc2n[nH]c3c2CCC3)co1	216140834	AJLRTPSKAKZXBD-UHFFFAOYSA-N	274.368	2.642	0	50	CFAA	
COC[C@H](NC(=O)[C@H]1CCC(F)(F)C1)c1ccc(C)o1	331096467	MBDSGFZUOUUYEF-QWRGUYRKSA-N	287.306	2.827	0	50	CFAA	
CCOC(=O)[C@]1(c2ccccc2)CCCN=C1OCC	71771518	MGQQXOKAUHRMLG-INIZCTEOSA-N	275.348	2.716	0	50	CFAA	
CC(C)(C)c1ccc(NS(=O)(=O)C[C@H]2CCCO2)cc1	171802775	VBCZNDUCBOTBBM-CQSZACIVSA-N	297.420	2.905	0	50	CFAA	
COc1ccc2oc([C@H](C)NC(=O)C(C)(C)N)c(C)c2c1	237342944	NBBOVOXHTKANAE-JTQLQIEISA-N	290.363	2.664	0	50	CFAA	
Cn1cc(-c2csc(CNc3ccccn3)n2)cn1	239672629	BUIDQSIBMYYINJ-UHFFFAOYSA-N	271.349	2.551	0	50	CFAA	
CC1(C)NC(=O)CC[C@@H]1Nc1nc2ccccc2s1	338482691	FXBONAFTBOFDAP-NSHDSACASA-N	275.377	2.765	0	50	CFAA	
CCn1ccnc1[C@H](C)NC(=O)c1cc[nH]c1C1CCC1	456356407	OQTVGZWIQUQKAY-NSHDSACASA-N	286.379	2.990	0	50	CFAA	
CCn1ccnc1[C@H]1CCCN(C(=O)c2ccco2)C1	91915479	CFTCOAAWKZHBGM-LBPRGKRZSA-N	273.336	2.516	0	50	CFAA	
Cc1nc2cc(C(=O)N(C)Cc3ccoc3)ccc2[nH]1	97775479	APUVQVBYKYPTRH-UHFFFAOYSA-N	269.304	2.737	0	50	CFAA	
Cc1ncsc1CCN(C)[C@H](C(=O)O)c1ccccc1	95392293	SPRWDIMLCCQVGF-AWEZNQCLSA-N	290.388	2.752	0	50	CFAA	
CN(C)C1(CN[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)CCOCC1	239869365	CYUZJUDQRFPCNZ-BPKGMFCQSA-N	292.467	2.512	0	50	CFAA	
Cc1ccccc1-c1ncc(CN2CCC[C@H](N)CC2)cn1	97610113	YVSXLBBSPUUPLR-INIZCTEOSA-N	296.418	2.765	0	50	CFAA	
CCOC(=O)[C@H]1C[C@@H]1c1ccc(OCC)c(F)c1	575599701	UAGWDSJVEJEZQQ-MNOVXSKESA-N	252.285	2.891	0	50	CFAA	
Cc1c(O)c(CO)cc2c(-c3ccccc3)cc(=O)oc12	828818833	LWHDSWUNJYIONX-UHFFFAOYSA-N	282.295	2.966	0	50	CFAA	
Cc1cccc2ncn(CCC[C@H]3CCOC3)c(=O)c12	584900499	NKLLOLPKYNMMNR-ZDUSSCGKSA-N	272.348	2.522	0	50	CFAA	
CCC1CCN(CCNC2CSCCSC2)CC1	584901496	LDTDTXRXKXPTQH-UHFFFAOYSA-N	288.526	2.547	0	50	CFAA	
Cc1ccc(F)c(CNCCCc2csc(N)n2)c1	952862728	QBEHDUWKVKBAFD-UHFFFAOYSA-N	279.384	2.895	0	50	CFAA	
O=C(NCC1CCN(CCCCCF)CC1)[C@@H]1CC12CC2	952976881	VBLXMKFWHXVACX-HNNXBMFYSA-N	296.430	2.755	0	50	CFAA	
O=C(C[C@H]1C=CCC1)N[C@H]1CCCO[C@@H]1c1ccncc1	275594241	KKKDQVUCSIOQSF-JLJPHGGASA-N	286.375	2.774	0	50	CFAA	
Cc1nnc(N2CCC[C@H]2c2nccc(C(F)(F)F)n2)o1	664302612	INUIZGWVFFATAH-QMMMGPOBSA-N	299.256	2.528	0	50	CFAA	
Cc1nccc(N2CCOc3ccccc3[C@@H]2C)n1	584907185	RWKDCEWIYIXCHP-NSHDSACASA-N	255.321	2.745	0	50	CFAA	
O=C(Nc1ncccc1F)N(Cc1cccnc1)C1CC1	193903759	IAHVNWKVCYCPIX-UHFFFAOYSA-N	286.310	2.812	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)CCc1csc(N)n1	1506411919	LWWITBHNQMPIJG-GFCCVEGCSA-N	279.409	2.615	0	50	CFAA	
O=C1N/C(=C/c2ccsc2)C(=O)N1c1ccccc1	382368	RDFXCMOFAWXGGE-XYOKQWHBSA-N	270.313	2.845	0	50	CFAA	
CCC(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1	12054481	WXDGCWGNSWKOGV-AWEZNQCLSA-N	296.370	2.887	0	50	CFAA	
CCN(CC)S(=O)(=O)Cc1ccc(Cl)cc1	14291426	ZJWYKQWKGVQEBX-UHFFFAOYSA-N	261.774	2.512	0	50	CFAA	
COc1cc(CN[C@@H]2COc3ccccc3C2)ccc1F	19842180	DMDPMFPSVJGRBG-AWEZNQCLSA-N	287.334	2.928	0	50	CFAA	
NCc1ccc(F)c(-c2ccc([C@H]3CNC(=O)C3)cc2)c1	1857718567	KSZJHCAUEXDEEH-CQSZACIVSA-N	284.334	2.555	0	50	CFAA	
CCN1CC[C@H](n2ccnc2-c2cccc(OC)c2F)C1	1857741062	ATNGQYMPEQONNB-LBPRGKRZSA-N	289.354	2.965	0	50	CFAA	
O=C(NC1CCC2(CC1)CC2)N[C@H]1CC12CCOCC2	333045946	AWVCMLMYGOSLBJ-ZDUSSCGKSA-N	278.396	2.578	0	50	CFAA	
C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1C(=O)[C@H]1CCCO1	246160483	LYGWZXREIIWPAL-CLWVCHIJSA-N	289.375	2.543	0	50	CFAA	
CN(C)Cc1ccccc1C(=O)N1CCCc2occc2C1	366459345	XJZJUDARZQLLRV-UHFFFAOYSA-N	298.386	2.930	0	50	CFAA	
C[C@@H](NCc1nncn1C)c1ccc(OC(C)(C)C)cc1	156774394	HJVVCHJUCSIIFT-GFCCVEGCSA-N	288.395	2.843	0	50	CFAA	
FC(F)(F)c1n[nH]cc1CNC[C@@H]1OCc2ccccc21	1875319075	PNSLKEGAZFXOCT-LBPRGKRZSA-N	297.280	2.790	0	50	CFAA	
O=S(=O)(c1ccccc1)N1CC=C(c2ccccc2)C1	196167972	XVBLZYCFYKJKHF-UHFFFAOYSA-N	285.368	2.775	0	50	CFAA	
N[C@@H]1CC[C@@H](CCNC(=O)NC2CCCCCCC2)C1	2325752566	ZAIFVEJOHSZMEI-UONOGXRCSA-N	281.444	2.916	0	50	CFAA	
CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3=O	97276	PNEJFPZXFVDVBA-UHFFFAOYSA-N	257.289	2.864	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2cccs2)cc1	123866	YDDKSPKGNQYIRW-UHFFFAOYSA-N	261.302	2.787	0	50	CFAA	
CC(=O)Oc1cccc(N2Cc3ccccc3C2=O)c1	240078	BZBWLMQOSNBYHY-UHFFFAOYSA-N	267.284	2.772	0	50	CFAA	
COc1cc(C=O)ccc1OCC(=O)Nc1cccc(C)c1	266037	URDIRHOQKDATFS-UHFFFAOYSA-N	299.326	2.834	0	50	CFAA	
O=c1c2ccccc2[nH]c(=S)n1Cc1ccco1	316464	DZUDSAYOEVFSAS-UHFFFAOYSA-N	258.302	2.700	0	50	CFAA	
O=C(COc1cc(Cl)ccc1Cl)NC1CC1	371519	RSSUPOOORHPMPF-UHFFFAOYSA-N	260.120	2.651	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1ccc(OC)cc1OC	2760509	IHBVGDQTDXOJDM-UHFFFAOYSA-N	294.395	2.764	0	50	CFAA	
Cc1nc(NCCC(=O)O)c2oc3ccccc3c2n1	4487969	LIDJSZMSUGLTBT-UHFFFAOYSA-N	271.276	2.571	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)c2cc(F)ccc2F)cc1	6728947	XESFNLRVVJVVJD-UHFFFAOYSA-N	297.326	2.752	0	50	CFAA	
CCc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)s1	6732049	QCYSGNVJJIURMP-KOLCDFICSA-N	253.367	2.608	0	50	CFAA	
COC(=O)c1cccc(OC(=O)c2ccccc2)c1	6746093	KVRXWEPDKFBLAF-UHFFFAOYSA-N	256.257	2.692	0	50	CFAA	
Cc1cnc(NC(=O)[C@H](C)Oc2ccccc2)s1	7800890	MXXIFMBLLBDBEH-JTQLQIEISA-N	262.334	2.858	0	50	CFAA	
COc1ccc(S(=O)(=O)n2ccc(C)n2)cc1C(C)C	9061900	YYEJSDVELGYFBT-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
CC(C)(O)C1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1	55307995	LQECCEPCSXGNBM-DOTOQJQBSA-N	294.483	2.734	0	50	CFAA	
C[C@H](c1cccc(Br)c1)N1CC[C@@H](C(=O)O)C1	226444482	NMBHVYMBXOAZTC-MWLCHTKSSA-N	298.180	2.917	0	50	CFAA	
C1=CC2(CCN(CCCn3cncn3)CC2)c2ccccc21	20210128	ASGMIOJGRJUDME-UHFFFAOYSA-N	294.402	2.729	0	50	CFAA	
C[C@@H]1CN[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C	22113763	JCGKNAFPLNQLDQ-OCCSQVGLSA-N	276.380	2.957	0	50	CFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O	60037129	BLILOGGUTRWFNI-GRYCIOLGSA-N	256.342	2.855	0	50	CFAA	endogenous,in-man
Brc1ccc2nccc(N3CCOCC3)c2c1	116476811	LBFRLXVNPMYUKI-UHFFFAOYSA-N	293.164	2.834	0	50	CFAA	
COc1ccc([C@H]2CCCN2C(=O)c2cc(C)no2)cc1	21791198	RLTNORITRARNDD-CQSZACIVSA-N	286.331	2.969	0	50	CFAA	
Cc1ccc(C(=O)Nc2cncnc2N2CCCC2)s1	137307913	JMDNFMMNSBXZPN-UHFFFAOYSA-N	288.376	2.699	0	50	CFAA	
C[C@H](CC(C)(C)O)NCCOc1ccccc1Cl	65490518	YGMPGGKYTQEOLY-LLVKDONJSA-N	271.788	2.858	0	50	CFAA	
CCCCCCNC(=O)[C@H]1CC(=O)OC12CCCC2	35075109	FZAKSSXMEVUZGN-GFCCVEGCSA-N	267.369	2.559	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)Cc2ccsc2)C1	77565891	GSBOERXKOCJRMO-CYBMUJFWSA-N	281.421	2.956	0	50	CFAA	
C[C@H]1CN(C(=O)c2c[nH]nc2[C@@H]2CCOC2)c2ccccc21	328621616	HWYRTEJTQWXDFN-NWDGAFQWSA-N	297.358	2.678	0	50	CFAA	
CC(C)=CCC/C(C)=C/CNC[C@@H]1CCS(=O)(=O)C1	32533106	KISRLNVIROEBQR-LULHVWEPSA-N	285.453	2.703	0	50	CFAA	
Cn1c(CCCN[C@H]2CCSC2)nc2ccccc21	181021032	MIWKPHMGKUMGFV-LBPRGKRZSA-N	275.421	2.601	0	50	CFAA	
CCN1C[C@@H](COc2ccc(Cl)c(C)c2)OC1=O	71772285	CBGCZNPNJJVIQS-NSHDSACASA-N	269.728	2.868	0	50	CFAA	
CC[C@@H](NC(=O)c1cc[nH]c1C1CC1)C1CCOCC1	253415379	YVWVBSDHIFQMCS-CQSZACIVSA-N	276.380	2.827	0	50	CFAA	
CCSc1ncc(CN(C)Cc2cc(CC)no2)cn1	215393720	BEAIMZMPNDYELI-UHFFFAOYSA-N	292.408	2.771	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)Nc1ccc(C)nc1C	335402687	OBQIKHOKSAGQSQ-TZMCWYRMSA-N	262.353	2.842	0	50	CFAA	
O=C(C[C@@H]1CCCCO1)N=c1cc(C2CCCCC2)[nH][nH]1	333613028	HAMPHADULBMIKB-ZDUSSCGKSA-N	291.395	2.777	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCC[C@@H]([C@H](C)N)C2)c(C)c1	237473758	RTBZISGWUHSNFL-IVAPMYIESA-N	286.419	2.902	0	50	CFAA	
Cc1nn(C)cc1-c1ccnc(NCc2cccc(F)c2)n1	48159161	GHKIKVAKVRIUTP-UHFFFAOYSA-N	297.337	2.937	0	50	CFAA	
Cc1nccc(NC(=O)c2cccc(Cl)c2C)n1	225591250	RYQFXHNZYGGYRN-UHFFFAOYSA-N	261.712	2.999	0	50	CFAA	
C[C@H]1[C@H](C)CCN1C(=O)Nc1ccc(Cl)nc1	175414599	XQZJVQYSYRMLFE-BDAKNGLRSA-N	253.733	2.997	0	50	CFAA	
O=C(O)COc1ccc(Cl)c(Br)c1	197372699	GHYVKOUGZWMTID-UHFFFAOYSA-N	265.490	2.566	0	50	CFAA	
COc1ccnc(C(=O)N[C@@H](c2cccc(C)n2)C2CC2)c1	426408932	KOPJYJOBIOYVMI-MRXNPFEDSA-N	297.358	2.675	0	50	CFAA	
COC(C)(C)CNC(=O)N1CC[C@@H]1c1ccc(F)cc1	426465518	WTSIKGGXLUWWGT-CYBMUJFWSA-N	280.343	2.707	0	50	CFAA	
COc1cc(C(=O)O)ccc1OC(=O)c1ccc(C)cc1	227146037	BVKGFNKTYDOUHG-UHFFFAOYSA-N	286.283	2.921	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3)[nH]2)C1	178667230	MTMLJKDURAQIQN-CYBMUJFWSA-N	298.342	2.619	0	50	CFAA	
c1ccc(C[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@H]([C@@H]4[C@@H]63)[C@@H]52)cc1	239433578	YBHLPFYTGOCVOD-FTBTZSRISA-N	250.341	2.754	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccccc2Cl)C[C@]1(C)O	91645552	QWECPCMPECZLAN-ABAIWWIYSA-N	281.783	2.502	0	50	CFAA	
O=S(=O)(CCN1CC2CCC(CC2)C1)c1ccccc1	96027424	BYMPMPJSCXEKJX-UHFFFAOYSA-N	293.432	2.582	0	50	CFAA	
c1ccc(CCN2CCC[C@@H](CNc3ncccn3)C2)cc1	91644853	QGJNJLAOFKHNCN-KRWDZBQOSA-N	296.418	2.843	0	50	CFAA	
COCC1(c2nc(C3CCOCC3)nn2C(C)(C)C)CC1	97370525	KTQOQCLMRVQTJF-UHFFFAOYSA-N	293.411	2.605	0	50	CFAA	
Cc1cc(C(=O)NCc2ncc(C(F)(F)F)cn2)c(C)o1	296265729	YFVKOYBRXTUDAY-UHFFFAOYSA-N	299.252	2.635	0	50	CFAA	
COc1cc(Br)c(CO)c(Br)c1	299890145	USYTVKWBJWAZBT-UHFFFAOYSA-N	295.958	2.713	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)CCCN2CC[C@H](N)C2)cc1	534670949	SNZWNFUDKNNTNQ-INIZCTEOSA-N	288.435	2.980	0	50	CFAA	
C/C=C/C(=O)N1CCO[C@H](Cc2ccccc2Cl)C1	534651745	BHERRAFKMKBNRS-ADQTWTKMSA-N	279.767	2.686	0	50	CFAA	
Oc1c(Br)cc(F)cc1OC(F)F	263624283	OYRGPKSBUMPIIC-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
Cn1cncc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1	299789296	ZOYOUTPFUBXQQW-CQSZACIVSA-N	287.338	2.927	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)NCc2ccon2)cc1	820636585	DGDROUZXRCWEEP-LLVKDONJSA-N	276.361	2.780	0	50	CFAA	
CC(C)c1cc(-c2n[nH]c(Cc3cccnc3)n2)no1	822285034	JESVLLWNUKLTQR-UHFFFAOYSA-N	269.308	2.569	0	50	CFAA	
CCc1ccc(Cn2nc(-c3ccco3)nc2CNC)cc1	952970012	LCPVZNORMWFJTC-UHFFFAOYSA-N	296.374	2.868	0	50	CFAA	
CC1(C)C[C@H](NC(=O)/C=C/COc2ccccc2)CCO1	408517995	RIHYBFFUYGZISF-VIIAAUOXSA-N	289.375	2.695	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc(F)c(C(=O)O)c2)c1	85477213	QCZWSMMGBYXHGI-UHFFFAOYSA-N	274.247	2.818	0	50	CFAA	in-vitro
Cc1cncc(-c2cccc([C@H]3COCCN3)c2)c1	629735029	FDAOUPHRUZOTMZ-MRXNPFEDSA-N	254.333	2.718	0	50	CFAA	
c1cc(-c2cnn(COC3CCCCC3)c2)ncn1	631020948	PGKUNUYVUZCHNS-UHFFFAOYSA-N	258.325	2.647	0	50	CFAA	
O=C(N[C@H]1CCO[C@@H]1c1cccnc1)C1=CCCCCC1	275543152	ZSFXKBHNVXEQLL-JKSUJKDBSA-N	286.375	2.918	0	50	CFAA	
Fc1ccc2ncnc(NCCc3cccnc3)c2c1	169956850	DBZDEYGFGYPXKF-UHFFFAOYSA-N	268.295	2.819	0	50	CFAA	
O=C(N[C@H]1CCCc2c(O)cccc21)c1ccco1	170611457	FZHAQDZXAMXHRU-LBPRGKRZSA-N	257.289	2.793	0	50	CFAA	
Cc1oc(-c2ccco2)nc1Cn1cc(F)ccc1=O	190740685	ARQSYVXSTXAGPH-UHFFFAOYSA-N	274.251	2.592	0	50	CFAA	
CCCc1nc(CN(OC)[C@H](C)c2csc(C)n2)no1	585138702	KVFBUOLYGRDJNI-SECBINFHSA-N	296.396	2.912	0	50	CFAA	
c1ccc(O[C@@H]2CCN(CCc3cscn3)C2)cc1	662065001	KOIVWHFQZSMBRM-OAHLLOKOSA-N	274.389	2.839	0	50	CFAA	
COc1ccc(C(=O)C(C)(C)N2CCCC2)cc1OC	91532723	FUJBZTOFVJBVMM-UHFFFAOYSA-N	277.364	2.761	0	50	CFAA	
Nc1ncc(C(=O)N(CC2CC2)C2CCCCC2)s1	1506399666	CBOJQVOZXFLRDL-UHFFFAOYSA-N	279.409	2.910	0	50	CFAA	
Cc1cnn(C2CCCC2)c1NC(=O)c1[nH]cnc1C	1529197256	MNXMNZQCLHJYSJ-UHFFFAOYSA-N	273.340	2.590	0	50	CFAA	
CCOC(=O)c1c(N)sc2c1C[C@H](C(C)C)OC2	371818	DENLGINWCZSLSA-SECBINFHSA-N	269.366	2.604	0	50	CFAA	
CCCCc1nc(C)cc(N2CC[C@H](OC(F)F)C2)n1	606443297	JLCCEBMGXLBUPX-NSHDSACASA-N	285.338	2.946	0	50	CFAA	
Cc1nscc1NC(=O)c1c(C(F)(F)F)n[nH]c1C	1875295651	MTDXNRUQDBWPOV-UHFFFAOYSA-N	290.270	2.754	0	50	CFAA	
CCCN1CCC(NCCc2ccccc2F)CC1	3683644	BYYYILOJRBKFPB-UHFFFAOYSA-N	264.388	2.832	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2)cc1F	6706740	MDIOQFUJCIJAFA-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
COc1ccc(-c2nn3c(CSC)nnc3s2)cc1	1772491453	WMZRVOKJLRFMDT-UHFFFAOYSA-N	292.389	2.724	0	50	CFAA	
CC(C)N1CCC(NC(=O)CSc2ccccc2)CC1	12382510	OUQKXMGHLUAGAH-UHFFFAOYSA-N	292.448	2.768	0	50	CFAA	
CCN1CCC(NC(=O)c2cc(Cl)ccc2OC)CC1	16605086	XXFTZMRLVAJVJM-UHFFFAOYSA-N	296.798	2.563	0	50	CFAA	
C[C@H]1CN(C(=O)CCCc2ccccc2)C[C@@H](C)O1	16990208	USQSZQZXLIKUNP-OKILXGFUSA-N	261.365	2.645	0	50	CFAA	
CC[C@H](O)CNc1ccc(-c2nc(CC(C)C)no2)cn1	19742501	DUDBLVAUBMXFRG-LBPRGKRZSA-N	290.367	2.513	0	50	CFAA	
FC1(F)CCN(c2cccnc2Br)C1	169725560	KHUFNYLMWSKZCG-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
CN1C[C@@H](n2ccnc2-c2cc(F)cc(Cl)c2)CC1=O	1857676603	VFRRFLRCEVUGCK-LBPRGKRZSA-N	293.729	2.746	0	50	CFAA	
O=C(O)c1ccccc1C(=O)NCc1ccccc1Cl	4675958	SADGXAYKDYFNTN-UHFFFAOYSA-N	289.718	2.968	0	50	CFAA	in-vitro
Cc1c(N)cccc1C(=O)Nc1ccccc1C(=O)O	4749460	NRYFQUBRHVELQR-UHFFFAOYSA-N	270.288	2.528	0	50	CFAA	
CNCc1cccc(NC(=O)[C@@H]2COc3ccccc3C2)c1	237272173	NDKAWDFVLAXWLF-HNNXBMFYSA-N	296.370	2.596	0	50	CFAA	
C[C@@]12CNC[C@]1(C)CN(c1nc3ccc(F)cc3s1)C2	905643612	FSNLPFCOJUOIQL-GASCZTMLSA-N	291.395	2.871	0	50	CFAA	
CC[C@H](C)N(Cc1ccccc1)C(=O)c1ccnc(OC)n1	931990198	FNLFJXDBVBNZAV-ZDUSSCGKSA-N	299.374	2.926	0	50	CFAA	
Cc1noc(C)c1CC(=O)Nc1nc2cccc(C)c2[nH]1	1142198021	HOIGMTUVKGBSJB-UHFFFAOYSA-N	284.319	2.657	0	50	CFAA	
c1cc(CNc2cnc3c(c2)CCCO3)c2c(c1)OCCO2	952992928	GETZZGCYNFPKOB-UHFFFAOYSA-N	298.342	2.790	0	50	CFAA	
COc1ccc(C)cc1-n1cnc(C(=O)N2CC[C@@H](C)C2)c1	1875271897	JWPCFRPBIOHQQP-CYBMUJFWSA-N	299.374	2.671	0	50	CFAA	
C=CC(=O)N(C)[C@@H](C)c1nc2ccc(Cl)cc2[nH]1	1875375247	WHYVNQXNIPRWSQ-QMMMGPOBSA-N	263.728	2.922	0	50	CFAA	
c1ccc(-c2cc(CN=c3[nH]cnc4cc[nH]c34)on2)cc1	1875342329	LILCCGIKHLSDOP-UHFFFAOYSA-N	291.314	2.647	0	50	CFAA	
Cc1c(NCc2cnc(C3CC3)o2)cnn1[C@@H]1CCOC1	888100596	OQUSXLRCANTBHF-GFCCVEGCSA-N	288.351	2.630	0	50	CFAA	
CO[C@H]1C[C@@H](CNC(=O)N[C@H](C)c2ccc(F)cc2)C1	1773433256	NPWZIRRORIEZEN-GYSYKLTISA-N	280.343	2.611	0	50	CFAA	
FC(F)(F)c1cc(-c2nc(C3CCC3)no2)[nH]n1	1775987164	HDOCGEKWCQADFP-UHFFFAOYSA-N	258.203	2.746	0	50	CFAA	
CC(C)(CNCCC(=O)O)Cc1cccc(Cl)c1	1776004009	KHLNAEWKFFOKJR-UHFFFAOYSA-N	269.772	2.973	0	50	CFAA	
Nc1c(C(=O)O)cnc2c(C(F)(F)F)cccc12	40169755	AFLZKGMZZBXNDQ-UHFFFAOYSA-N	256.183	2.534	0	50	CFAA	in-vitro
N=c1[nH]c(-c2cc(Br)c(F)cc2O)cs1	2070729192	ICBSUUSCDPXKOS-UHFFFAOYSA-N	289.129	2.830	0	50	CFAA	
COc1cccc(C=O)c1OCCN1C[C@H](C)C[C@@H](C)C1	4870083	YWQUOYDUMPEZAE-ZIAGYGMSSA-N	291.391	2.864	0	50	CFAA	
C[C@H](CO)NCc1cnc(-c2cccc(Cl)c2)s1	2325756191	FAYBYOBJWXYMPF-SECBINFHSA-N	282.796	2.934	0	50	CFAA	
c1cnc2nc(Nc3ccc(OC4COC4)cc3)ncc2c1	2325822588	CVAUFVLCXFAKHL-UHFFFAOYSA-N	294.314	2.546	0	50	CFAA	
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	1000	BYFMCKSPFYVMOU-UHFFFAOYSA-N	282.299	2.548	0	50	CFAA	in-man
COc1ccc(CC(=O)c2ccc(O)cc2O)cc1OC	58163	LRXMMYWDVBYTPO-UHFFFAOYSA-N	288.299	2.540	0	50	CFAA	biogenic
COc1ccc(CN2CCSCC2)c(C)c1C	240139	UQARVNBQOOPZMY-UHFFFAOYSA-N	251.395	2.861	0	50	CFAA	
O=C(NC(=S)Nc1cccnc1)c1cccc(Cl)c1	452367	QSBXLLVCPDIKIK-UHFFFAOYSA-N	291.763	2.862	0	50	CFAA	
O=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1	454155	ZKWZTMPNUCKOTL-UHFFFAOYSA-N	256.257	2.776	0	50	CFAA	
CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1	2148384	XTIBLNBPLOIRAA-UHFFFAOYSA-N	290.315	2.606	0	50	CFAA	biogenic
Cc1cccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)c1	2993879	PMKZTNUXWQKRAV-ZDUSSCGKSA-N	282.343	2.811	0	50	CFAA	
CCOc1ccc(-c2nn3c(C)nnc3s2)cc1	4487473	SBRKSPRHXXCOGL-UHFFFAOYSA-N	260.322	2.560	0	50	CFAA	
COc1ccc(C(=O)NCc2cccnc2)cc1Cl	4562032	PCZADEZQADWFRP-UHFFFAOYSA-N	276.723	2.674	0	50	CFAA	
COC(=O)/C(Br)=C\C=C(Cl)Cl	4827751	ZILFFVYJVZMFRV-DUXPYHPUSA-N	259.914	2.757	0	50	CFAA	
COc1cc(C(N)=O)ccc1OCc1ccc(C)cc1	4839917	AQSWXFLKAWNPKO-UHFFFAOYSA-N	271.316	2.682	0	50	CFAA	
CCCOc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	6702999	SICNNRWEKOBTHA-STQMWFEESA-N	277.364	2.725	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cs1	6731509	ZUXJPKWHCBBVGZ-GWCFXTLKSA-N	267.394	2.998	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2	6731921	TVQZGPYLSRVVJF-UHFFFAOYSA-N	275.739	2.815	0	50	CFAA	
O=C(NCCc1ccccc1)c1nc(-c2ccccc2)no1	6743557	YKXUHNOTQYSMCE-UHFFFAOYSA-N	293.326	2.709	0	50	CFAA	
O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H]2CCC[C@H]21	225417016	FEMKTNCVFFLENR-TZMCWYRMSA-N	287.359	2.863	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2ccccc2CC)CC1=O	9197201	KTVYHTFQNRCJMF-CQSZACIVSA-N	288.391	2.836	0	50	CFAA	
CCCc1cc(NC(=O)CO[C@@H]2CCCC[C@@H]2C)n[nH]1	112911026	VEYXTKGAMDDTOY-WCQYABFASA-N	279.384	2.896	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)Cc1ncccc1C(=O)O	65427184	FITYAZIRGYRDGC-HNNXBMFYSA-N	285.347	2.758	0	50	CFAA	
CC(=O)c1ccc(C(=O)NCc2csc(C)n2)s1	20860402	ZUKLMVHUXBNMNS-UHFFFAOYSA-N	280.374	2.646	0	50	CFAA	
CCn1ncc(NS(=O)(=O)c2ccc(Cl)cc2)c1C	2779651	MBHOXPHUOFFTSD-UHFFFAOYSA-N	299.783	2.666	0	50	CFAA	
COc1ccc([C@@H](C(=O)O)N2CCCCCC2)c(OC)c1	38086493	HHMLIZGYQSJKPU-HNNXBMFYSA-N	293.363	2.706	0	50	CFAA	
c1ccc2cc(N3CCN(C[C@H]4CCOC4)CC3)ccc2c1	72133072	GXYRFYALNJUWED-MRXNPFEDSA-N	296.414	2.998	0	50	CFAA	
CC(C)=C(F)C(=O)N1CCC[C@H]1c1nncn1CC(C)C	363890677	DYJMYGQYZGGVPB-LBPRGKRZSA-N	294.374	2.861	0	50	CFAA	
CC(C)[C@@H]1CCC[C@@H](NC(=O)c2ccncn2)CC1	332341078	PTKWSLQFWDAUDN-CHWSQXEVSA-N	261.369	2.811	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)n1C	215823032	AHUAPNVUOOPBMA-ZMYVRHLSSA-N	272.392	2.842	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCNC(=O)C1)c1cccc2ccccc12	158363836	QEAMOKQNGNHYGO-JSGCOSHPSA-N	296.370	2.543	0	50	CFAA	
C[C@@H]1CC[C@@]2(CCN(C(=O)c3ccc4cncn4c3)C2)C1	336383278	TUEXBHARVZHJNQ-CXAGYDPISA-N	283.375	2.987	0	50	CFAA	
CC(C)[C@@H](CO)CCC[S@@](=O)Cc1ccccc1	43763001	ITZYNJAHDLHFOG-QAPCUYQASA-N	268.422	2.980	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@H](CC2CC2)C1	135082282	NWNFYESXEUOWQT-LLVKDONJSA-N	253.342	2.613	0	50	CFAA	
O=C(Cc1cccs1)NCc1n[nH]c2c1CCCCC2	220374692	UJQAXVJEASUUBC-UHFFFAOYSA-N	289.404	2.599	0	50	CFAA	
Clc1ccccc1Cc1nc(-c2cccnn2)no1	82108843	QTAPHNLFWDXOEM-UHFFFAOYSA-N	272.695	2.771	0	50	CFAA	
COCC1(CNC(=O)c2ccc(C)n2C(F)F)CCC1	426508151	WACMVJLSUBLQBU-UHFFFAOYSA-N	286.322	2.738	0	50	CFAA	
Cn1cc(-c2ccc(OCCN3CCCC3)cc2)cn1	426555467	IOJHOZZDZUODSF-UHFFFAOYSA-N	271.364	2.562	0	50	CFAA	
COC(=O)c1ccc(Br)c(Cl)c1OC	238379806	INQFRQVYHFAPDJ-UHFFFAOYSA-N	279.517	2.898	0	50	CFAA	
CC(C)Cc1cc(C(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n(C)n1	91896073	VJEZZSQSRJKGQE-RDBSUJKOSA-N	287.407	2.561	0	50	CFAA	
Cc1cccc([C@H](C(=O)NC(C2CC2)C2CC2)N(C)C)c1	95384698	JNMTWRQKFSGJOQ-QGZVFWFLSA-N	286.419	2.903	0	50	CFAA	
CN1CCCC[C@H]1CCC(=O)NCC1=CCCCC1	95382029	JLQHGHSUITZSDV-HNNXBMFYSA-N	264.413	2.868	0	50	CFAA	
COCC1(NC(=O)c2ccccc2-c2ncc[nH]2)CCCC1	97637899	ZEMHYBDUNFVKCU-UHFFFAOYSA-N	299.374	2.766	0	50	CFAA	
COC(=O)c1c[nH]c2cc(F)c(Br)cc12	238336285	WNEWBCYCMPFEBA-UHFFFAOYSA-N	272.073	2.856	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc(Cl)cc2C)CC1=O	243932049	BRWBVHLESRUZSQ-LBPRGKRZSA-N	281.783	2.686	0	50	CFAA	
Cc1nc(CCN2CCCC3(CCOCC3)C2)cs1	243901552	BCIYSDFUBIQJCQ-UHFFFAOYSA-N	280.437	2.887	0	50	CFAA	
Cc1cc(S(=O)(=O)N(C)[C@H](C)c2cccnc2)c(C)o1	183132981	YYXOEOPORUOODL-LLVKDONJSA-N	294.376	2.673	0	50	CFAA	
Cc1cc(N2CCCN(Cc3ccncc3C)CC2)ccn1	252489518	JSJJXGFMEGHPAM-UHFFFAOYSA-N	296.418	2.806	0	50	CFAA	
CCOCC1(CNC(=O)[C@H]2CCOC(C)(C)C2)CCC1	534585848	ORMYTNOKRWMRTF-ZDUSSCGKSA-N	283.412	2.515	0	50	CFAA	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(O)C(F)(F)F	261507252	GVUHKMVDMUMEJY-LDYMZIIASA-N	283.290	2.557	0	50	CFAA	
CC(=O)NC1(c2noc([C@H]3C[C@H]4CC[C@H]3C4)n2)CCCC1	110583600	VURGHWZADOJHKX-AVGNSLFASA-N	289.379	2.879	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CCC1CCC1)C(=O)O	204318459	OTCAYPVLVXQJGB-JTQLQIEISA-N	257.330	2.545	0	50	CFAA	
c1csc(C2CN(C[C@@H]3CCCN4CCCC[C@H]34)C2)n1	299773496	DDNZQCMDHDIJLH-DZGCQCFKSA-N	291.464	2.807	0	50	CFAA	
COC(=O)[C@@H]1CCC[C@@]2(CCN(C(=O)OC(C)(C)C)C2)C1	725239534	URTNIPUBABBBRY-MLGOLLRUSA-N	297.395	2.977	0	50	CFAA	
Cc1ccccc1-n1cc(CNC(=O)[C@@H]2CC2(C)C)cn1	827693830	STLZWEIJWPWPJC-AWEZNQCLSA-N	283.375	2.843	0	50	CFAA	
COc1ncc(CN2CCc3ccc(F)cc3[C@@H]2C)cn1	824851799	IECQKZBVNYKYNQ-NSHDSACASA-N	287.338	2.744	0	50	CFAA	
O=c1c2cc(F)ccc2ncn1CCCOC1CCCC1	584901913	XAPKLBQDCQZTFI-UHFFFAOYSA-N	290.338	2.885	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1cccc2ccccc12	1074599209	CJVHMDJJBCRINX-ARFHVFGLSA-N	267.328	2.747	0	50	CFAA	
COC(=O)c1cc(F)c(F)c(Br)c1	95642859	KDMXMSNYYICQEL-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
O=C(OCc1ccccc1)N1CCc2ncccc2C1	95631245	ZFXIQPWJLUFVIE-UHFFFAOYSA-N	268.316	2.777	0	50	CFAA	in-vitro
CCN(C(=O)CN1CCS[C@@H](C)[C@@H]1C)C1CCCCC1	170631153	RFUKKFHNOLOTFL-KBPBESRZSA-N	298.496	2.993	0	50	CFAA	
CC(=O)N1[C@H](CNC(=O)OC(C)(C)C)CC[C@H](C)[C@@H]1C	585126344	WYDOGYQBWQZHHR-GVXVVHGQSA-N	284.400	2.547	0	50	CFAA	
C[C@@H](Cc1ncc[nH]1)OCc1ccc2nccnc2c1	1613641094	ALNIGOXLYLRPDT-NSHDSACASA-N	268.320	2.501	0	50	CFAA	
CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	201521	KZKLROGMZCYKOP-KGLIPLIRSA-N	275.348	2.931	0	50	CFAA	
Cc1ccc(-c2nccn2[C@H](C)c2cnn(C)c2)nc1	1875243068	OGTQXEOFXGJLTM-GFCCVEGCSA-N	267.336	2.596	0	50	CFAA	
CCn1c(C)nnc1CN[C@H](C)[C@@H]1CCC[C@@H](C)C1	221718091	UGDJMGGLEZTWIH-YRGRVCCFSA-N	264.417	2.911	0	50	CFAA	
COc1cc(C(C)=O)ccc1OCCN1CCCCC1	4841331	CAQJLOJVMWMNIP-UHFFFAOYSA-N	277.364	2.763	0	50	CFAA	
OC[C@@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1	4948209	CTBXWKGZTPQJPA-GFCCVEGCSA-N	273.298	2.910	0	50	CFAA	
Cc1ccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c2ccccc12	1772710223	OVMRSZOUPUKLCK-FHLIZLRMSA-N	267.372	2.961	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1CCOC[C@H](C(=O)O)C1	1772807515	YEEDPLDKEBKVRQ-KEQVLUGWSA-N	281.396	2.712	0	50	CFAA	
C[C@H](Cc1ccccc1)NC(=O)NC(=O)Cc1ccccc1	12383639	BBVCUZVPSMRBAT-CQSZACIVSA-N	296.370	2.686	0	50	CFAA	
c1cncc([C@H]2C[C@@H](c3cccs3)n3ncnc3N2)c1	13124643	QPUPDBSXHIWXRX-NEPJUHHUSA-N	283.360	2.881	0	50	CFAA	
Cc1cnc(C(=O)N2CCCC[C@@H]2c2cn[nH]c2)c(C)c1	780614280	BBIAOIBFSYMIJQ-CQSZACIVSA-N	284.363	2.789	0	50	CFAA	
Cn1nccc1-c1nc(-c2ccc(F)cc2Cl)no1	390833346	GKJSXFJWYHAYKG-UHFFFAOYSA-N	278.674	2.930	0	50	CFAA	
CCn1ncc(NC(=O)c2cccc3c2CCOC3)c1C	828953055	RQULICRZQCITKJ-UHFFFAOYSA-N	285.347	2.536	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC(C2CCC2)C1	1875255607	XCLKYURWGZCWNW-UHFFFAOYSA-N	265.744	2.999	0	50	CFAA	
CC(C)N(CC1CC1)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	1875290525	NPHSBZUXIZSJSF-WDEREUQCSA-N	291.395	2.693	0	50	CFAA	
Cc1cc(C)n(-c2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)n1	1875385540	VSDTYOSXWUXRJA-FXAWDEMLSA-N	297.402	2.962	0	50	CFAA	
CCOCc1nc(C)cc(N2CCNc3ccccc3C2)n1	891813161	TZUBIZPNAHWRPE-UHFFFAOYSA-N	298.390	2.754	0	50	CFAA	
COc1ccc(-c2ccc(C)nc2N)c(OC)c1OC	65536606	SFWKKAVHYYIDSX-UHFFFAOYSA-N	274.320	2.665	0	50	CFAA	
CC(C)(N)/C=C/C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2	1875279219	GJEWGSDKURPRGH-GJCPLJCWSA-N	264.413	2.707	0	50	CFAA	
CCO[C@@H]1C[C@@H](N(C)C(=O)Nc2c(C)n[nH]c2C)C1(C)C	2325736908	ZCWXMCICQVFNKW-VXGBXAGGSA-N	294.399	2.694	0	50	CFAA	
COc1ccc([C@H]2C[C@@H](N[C@@H](C)[C@H]3CCCN3)C2)cc1	2325777263	PUSNISJWODEZFK-MKVSYHDVSA-N	274.408	2.671	0	50	CFAA	
CC1(C)OCCc2cc(N)c(Br)cc21	2325873613	MZVLFJKNVSLMIH-UHFFFAOYSA-N	256.143	2.839	0	50	CFAA	
O=C1NCCOc2ccc(-c3ccnc4c3CCCC4)cc21	904860397	PBVFRHZIPRUKLM-UHFFFAOYSA-N	294.354	2.750	0	50	CFAA	
CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3	245358	RUHBMIXBJQDDBD-UHFFFAOYSA-N	284.384	2.850	0	50	CFAA	
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(F)cc1	308467	VPDNQDVSJBCXHF-GXFFZTMASA-N	271.357	2.683	0	50	CFAA	
CCOC(=O)CCS(=O)(=O)c1ccc2ccccc2c1	2472988	ZWFIBKUKIUGWGT-UHFFFAOYSA-N	292.356	2.567	0	50	CFAA	
CN(C)CCCOc1cccc(Br)c1	2824015	FMYWALTVPROHIA-UHFFFAOYSA-N	258.159	2.780	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)N[C@@H]2CCCC[C@H]2C)c1	2851186	MLNPULVJSAEQQG-TZMCWYRMSA-N	274.364	2.628	0	50	CFAA	
COc1ccc(S(=O)(=O)NC2CCCCC2)c(C)c1C	2882006	ZMHDADCLQSKBRJ-UHFFFAOYSA-N	297.420	2.923	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CNCc1ccccc1	3121260	FEWAVADKNUBHTQ-MRXNPFEDSA-N	271.360	2.525	0	50	CFAA	
Cc1cc2c(cc1NC(=O)[C@@]1(C)C[C@H]3CC[C@H]1O3)OCO2	249555357	LPHCAPKIVPUEEJ-HQQWDMGQSA-N	289.331	2.620	0	50	CFAA	
Cn1ccnc1C(=O)c1cccc(-c2ccccc2CO)c1	65463982	LZRRBHFQJQXKAO-UHFFFAOYSA-N	292.338	2.810	0	50	CFAA	
CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3nccs3)C(=O)[C@H]21	100629672	ORKRBMWSAFGMBZ-CNVPUSNMSA-N	288.372	2.625	0	50	CFAA	
CCOC(=O)CCN1Cc2ccccc2OC(C)(C)C1	344106684	HNLAGBNDZBGUJT-UHFFFAOYSA-N	277.364	2.613	0	50	CFAA	
CN(C(=O)[C@@H]1CCOc2ccccc21)c1ccccn1	134559187	QFKZILCTCVGCMN-CYBMUJFWSA-N	268.316	2.611	0	50	CFAA	
CC(C)C[C@@H](CN)NC(=O)Cc1cccc2ccccc12	111366729	KAGBLFIXBMZNIZ-INIZCTEOSA-N	284.403	2.872	0	50	CFAA	
CC(C)(C)c1cn(C2CCN([C@H]3CCSC3)CC2)nn1	20451498	FSFGBRURAVAAST-ZDUSSCGKSA-N	294.468	2.718	0	50	CFAA	
CCc1nn(C)cc1CN1C[C@@H](C)C[C@H]1c1cccnc1	248887825	AJJXNVUAHFGBSY-GUYCJALGSA-N	284.407	2.961	0	50	CFAA	
Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F	98207925	WBFUHHBPNXWNCC-UHFFFAOYSA-N	292.310	2.875	0	50	CFAA	in-vitro
COc1ccc(OCCCCCN2CCOCC2)cc1	23115562	FNSZQPPSWYDKHB-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2C2CCCCC2)C1	251074396	GERNVYCTUDTLBA-ZNMIVQPWSA-N	264.413	2.685	0	50	CFAA	
CS[C@H](C)C(=O)N[C@@H]1CCN([C@@H](C)c2ccccc2)C1	229405048	ZPBLWIULTWRPQZ-GZBFAFLISA-N	292.448	2.690	0	50	CFAA	
COc1cc2c(cc1OC)[C@]1(C)N(CC2)C(=O)OC1(C)C	52397	RQFJXENCZAEXQQ-INIZCTEOSA-N	291.347	2.706	0	50	CFAA	biogenic,in-vitro
COc1cc(N[C@H](C)CCCN)c2ncccc2c1	1530863	INDBQLZJXZLFIT-LLVKDONJSA-N	259.353	2.783	0	50	CFAA	biogenic,fda
CNc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1	2945292	WMYYICLBILQEBW-UHFFFAOYSA-N	299.256	2.598	0	50	CFAA	biogenic
COC1(CC(=O)NCCc2ccc(C)cc2C)CCC1	252501096	UCOASWBTWAANTQ-UHFFFAOYSA-N	275.392	2.921	0	50	CFAA	
C[C@H](NC[C@@H](O)c1ccccc1Cl)[C@@H](C)n1cccn1	229566783	FVRMCZYCHFNMFI-YWPYICTPSA-N	293.798	2.809	0	50	CFAA	
Cc1cnc(CNC(=O)c2sc(C(C)C)nc2C)cn1	216062071	PKVCAEMXBFAKMW-UHFFFAOYSA-N	290.392	2.603	0	50	CFAA	
O=C(O)C[C@H]1CN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	317079423	NXKMQGFLFCEDLF-PWNZVWSESA-N	297.354	2.804	0	50	CFAA	
CC(C)n1cccc1C(=O)N[C@@H](C)c1cccnc1	120546039	RYLHTTWAUZNQEB-LBPRGKRZSA-N	257.337	2.955	0	50	CFAA	
Cc1ccc(Nc2nc(N)nc(-c3cccnc3)n2)cc1	32520208	WNDGSEXEHCOAAR-UHFFFAOYSA-N	278.319	2.568	0	50	CFAA	
CC(C)(C)c1n[nH]c(CN2c3ccccc3C[C@H]2C(=N)O)n1	331609209	OYWHHFVIEVJVAO-LBPRGKRZSA-N	299.378	2.569	0	50	CFAA	
O=C(NC[C@@H]1CCCS1)c1noc2c1CCCCC2	155929769	PDQIOMHWDGIFMB-JTQLQIEISA-N	280.393	2.569	0	50	CFAA	
CN1CCC[C@@H]1C(=O)Nc1ccccc1Oc1cccnc1	39478875	QQVXALIFXBMDAN-OAHLLOKOSA-N	297.358	2.907	0	50	CFAA	
O=C(NCc1ncccc1F)c1cc(-c2ccccc2)[nH]n1	156997015	DJEMORJAGHDWAW-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
CC(C)(C)OC(=O)COc1cccc(C(F)(F)F)n1	131311524	FSLJPKHVNNRYGV-UHFFFAOYSA-N	277.242	2.821	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCC[C@@H]2C(=O)O)c(C)s1	237604548	SBKXLKHOHFXYIL-CYBMUJFWSA-N	295.404	2.763	0	50	CFAA	
C[C@H]1CC[C@H](c2nc(COc3ccccc3)no2)O1	129128148	QSWXTZBKJPXTIG-CMPLNLGQSA-N	260.293	2.889	0	50	CFAA	
CN(CCc1ccccn1)c1ccc2cc[nH]c2n1	72166903	HDHKGLQTSSOOOL-UHFFFAOYSA-N	252.321	2.637	0	50	CFAA	
CC(C)C(=O)Nc1cccnc1-c1cccc2ccnn12	72164351	KAQWPOPBJLVPAW-UHFFFAOYSA-N	280.331	2.991	0	50	CFAA	
c1ccc(C[C@@H]2CCCN(Cc3csnn3)C2)cc1	378354131	YVDRVZBQXFIIRU-AWEZNQCLSA-N	273.405	2.993	0	50	CFAA	
CCc1ccc([C@@H](COC)NCc2cnc3ccccn23)o1	174476249	NOPNPDFCENWJMO-OAHLLOKOSA-N	299.374	2.967	0	50	CFAA	
COC[C@@H](NC(=O)c1ccc2[nH]ccc2c1)c1ccccn1	223959710	DWFNHJYXOHKRGX-MRXNPFEDSA-N	295.342	2.680	0	50	CFAA	
CC(C)n1nccc1-c1cc(C(=O)N2CCCC2)ccn1	426381781	SYZMVFIRVMSVJE-UHFFFAOYSA-N	284.363	2.762	0	50	CFAA	
CCCCN(Cc1ccsc1)C(=O)NC1(C(=O)O)CC1	426536226	DMSXYVAWEXUNOF-UHFFFAOYSA-N	296.392	2.677	0	50	CFAA	
CCn1nc(-c2ccc(C)cc2-n2cccn2)nc1N(C)C	96160800	GKZJMJKKVVLLKY-UHFFFAOYSA-N	296.378	2.525	0	50	CFAA	
C[C@H]1CN(C(=O)NCc2ccc3ccccc3n2)CCCO1	336430781	DJHBJCAGLBOBKR-ZDUSSCGKSA-N	299.374	2.555	0	50	CFAA	
CC1(C)CNC(=O)c2nc(-c3cccc(F)c3)[nH]c2C1	95381303	XCBLUPPHCVYGQA-UHFFFAOYSA-N	273.311	2.528	0	50	CFAA	
c1cc(CN2CCOCC2)cc(-c2cnn3ccccc23)c1	96160665	NBTIBRZLGOBDQT-UHFFFAOYSA-N	293.370	2.834	0	50	CFAA	
CN(Cc1cc(C2CC2)on1)Cc1cccc2nonc12	97776280	JAASOBTYWHJORZ-UHFFFAOYSA-N	284.319	2.720	0	50	CFAA	
O=C(O)c1ccc([C@@H]2CCCN(C(=O)c3ccc[nH]3)C2)cc1	95354095	CETDJITXEOPBSB-CQSZACIVSA-N	298.342	2.733	0	50	CFAA	
COC(=O)c1cc(O)cc(-c2cccc(OC)c2)c1	97757345	LRLRYQADGLNIED-UHFFFAOYSA-N	258.273	2.854	0	50	CFAA	
NC(=O)c1ccc(C[C@H]2COc3ccccc3C2)cc1	91350504	DCLDUBNDQZTLAI-CYBMUJFWSA-N	267.328	2.579	0	50	CFAA	
Cn1nccc1CCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2	97713718	YZTDONOMZFOFRA-RHSMWYFYSA-N	289.423	2.780	0	50	CFAA	
CNc1ccc(-c2ccc([C@H](C)N(C)C)cc2)nn1	96163782	RWLDNEOYEGUURG-NSHDSACASA-N	256.353	2.808	0	50	CFAA	
CCOC(=O)c1cc(O)c2ccc(Br)cc2n1	94968052	ZVBGUQXSDGOKIC-UHFFFAOYSA-N	296.120	2.880	0	50	CFAA	
Cc1nc2ccc(-c3nc([C@H]4CCOC4)no3)cc2o1	96140164	MKLYBKVWNFVJBM-JTQLQIEISA-N	271.276	2.690	0	50	CFAA	
Cc1cccnc1CNC(=O)c1cccc(-c2cn[nH]c2)c1	97495451	OUIDPBJNEUIKOT-UHFFFAOYSA-N	292.342	2.710	0	50	CFAA	
CC[C@H](NC(=O)N[C@@H]1CCCOCC1)c1c(C)noc1C	179675690	UEHPUIXUXLZEKF-OLZOCXBDSA-N	295.383	2.611	0	50	CFAA	
Cc1cccc([C@H](NC(=O)c2cncs2)C2CC2)n1	252491541	LNZCWRWQXOVMHT-CYBMUJFWSA-N	273.361	2.728	0	50	CFAA	
CC(C)=CCC/C(C)=C/CNC(=O)c1nc2ncccn2n1	252511308	ZXQXUAJGESYXCV-MDWZMJQESA-N	299.378	2.547	0	50	CFAA	
CCn1ccc(CN2CC[C@H]2c2ccc(F)cc2)n1	252509129	YCWFALVFGZDIBZ-HNNXBMFYSA-N	259.328	2.989	0	50	CFAA	
CCCc1nc(NCCCn2nc(C)c(C)c2C)no1	823023320	HCDSJYROBKNHSM-UHFFFAOYSA-N	277.372	2.646	0	50	CFAA	
CC(C)(C)C1(NC(=O)c2ccc(O)cc2F)CC1	584889614	FEVKLMCUVREFLJ-UHFFFAOYSA-N	251.301	2.840	0	50	CFAA	
CCN(CC)C(=O)CSc1cc(C(C)(C)C)ncn1	663740857	HQQLAHDPHILCIV-UHFFFAOYSA-N	281.425	2.735	0	50	CFAA	
c1ccc(OC2CN(C3CSCCSC3)C2)cc1	584889737	NDVIISQDHZJCFQ-UHFFFAOYSA-N	281.446	2.598	0	50	CFAA	
COCCCCCC(=O)N(C)Cc1ccnc(C)c1	584886880	PLJNYLYSUQPBBC-UHFFFAOYSA-N	264.369	2.555	0	50	CFAA	
N[C@H](C1CCCCCC1)C1(O)CC(CF)(CF)C1	958527901	IMTAIOCXCAUNCN-GFCCVEGCSA-N	261.356	2.734	0	50	CFAA	
CCc1cc(C(=O)N2C[C@H]3CCC[C@@H](C3)C2)ccn1	1565528398	OCEFZBDUEFBGEW-STQMWFEESA-N	258.365	2.906	0	50	CFAA	
C[C@]1(c2nc(-c3ccccc3-n3cccn3)no2)CCCO1	273856999	MKZURZLLBWPNEQ-MRXNPFEDSA-N	296.330	2.948	0	50	CFAA	
CC(C)(C)OC(=O)Nc1c[nH]nc1[C@H]1CCCCN1	1772794904	FKYCZXSBUFEAIG-SECBINFHSA-N	266.345	2.571	0	50	CFAA	
Cc1noc2ncnc(NC[C@H]3CCOc4ccccc43)c12	192452602	QPTDLYRBQHYCLI-LLVKDONJSA-N	296.330	2.904	0	50	CFAA	
Cc1nn(C(C)C)cc1CN1c2ccccc2C[C@@H]1CO	585117263	WUZSGLSBHPZSKM-MRXNPFEDSA-N	285.391	2.696	0	50	CFAA	
CC(C)(C)c1ccc(OC[C@H](O)CN2CCCC2)cc1	210903	BURFTISEHCNLAU-OAHLLOKOSA-N	277.408	2.820	0	50	CFAA	
O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccccc1	247191	MROXGGNPGIWCPJ-UHFFFAOYSA-N	294.401	2.823	0	50	CFAA	
Cc1cc(OC[C@@H](O)CN2CCCC2)cc(C)c1Cl	3683256	FEJUJKCTEUMYFB-ZDUSSCGKSA-N	283.799	2.792	0	50	CFAA	
COCCC1(c2noc([C@H]3CCCOCC3)n2)CCC1	333667239	MNKJZVHPVWDLMF-LBPRGKRZSA-N	280.368	2.812	0	50	CFAA	
O=C(N1CCC[C@@H]1C1(O)CC1)C12CC3CC(CC(C3)C1)C2	1772806542	BBZWPJRPMFFJBV-UZZMVUAXSA-N	289.419	2.719	0	50	CFAA	
Cc1cccc(CN(C)C[C@H]2CCC(=O)N(C)C2)c1C	1775983115	YFPYGIBIRFGMKR-OAHLLOKOSA-N	274.408	2.604	0	50	CFAA	
CCn1c(CNC(=O)c2ccccc2Cl)n[nH]c1=S	5909223	QDXLPOHLYQVDNX-UHFFFAOYSA-N	296.783	2.544	0	50	CFAA	
CCOc1ccc(C)cc1S(=O)(=O)N1CCCCCC1	11614193	UKELVQZBWPECKU-UHFFFAOYSA-N	297.420	2.958	0	50	CFAA	
COc1cccc([C@@H](C)NC(=O)c2ccncc2)c1	6699454	MVHITXHQCCFGES-LLVKDONJSA-N	256.305	2.581	0	50	CFAA	
O=C(NCCNCc1cccc(Cl)c1)c1ccccc1	13942691	WRYZCQIIDMJIOP-UHFFFAOYSA-N	288.778	2.860	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1	15734934	SZTAMSIXDKULFQ-UHFFFAOYSA-N	260.337	2.517	0	50	CFAA	
FC(F)(F)c1cc(I)ccn1	19616437	OYQSAEIWDLIZHC-UHFFFAOYSA-N	272.995	2.705	0	50	CFAA	
Cc1ccc2c(CC(=O)Nc3ccon3)coc2c1	19742680	MPVLYCZCKZKNBT-UHFFFAOYSA-N	256.261	2.910	0	50	CFAA	
CCc1nccc(-c2nccn2-c2cccc([C@@H](C)O)c2)n1	1857738343	CRXRBNDEBGAMRO-GFCCVEGCSA-N	294.358	2.945	0	50	CFAA	
CC(C)[C@H](Nc1ncnc2ccc(F)cc12)C(C)(C)O	357754472	MVDHRGOPXUWDKO-ZDUSSCGKSA-N	277.343	2.976	0	50	CFAA	
Cc1cc2c(cc1NC(=O)c1cnn3ccccc13)OCO2	357932877	FXJNVSGHMRINFC-UHFFFAOYSA-N	295.298	2.624	0	50	CFAA	
CN(C)c1cccc2[nH]nc(NC(=O)C[C@@H]3C=CCC3)c12	1875244077	LKJQEVIRAWXIBM-LLVKDONJSA-N	284.363	2.924	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(NC2CCCC2)CC1	2527167	NNZQFZSKWUWNIS-UHFFFAOYSA-N	268.401	2.918	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl	238072283	YMXCCTYHATUKIB-WZRBSPASSA-N	293.750	2.519	0	50	CFAA	
Cc1cc(C(=O)NC[C@H]2CCC[C@@H]2O)c2nccc(C)c2c1	241774079	RMYABBAABUSDLG-CJNGLKHVSA-N	298.386	2.742	0	50	CFAA	
O=C1COc2cc(-c3cccc4c3CCO4)c(F)cc2N1	1875349939	UJWGKOZUHWEXOL-UHFFFAOYSA-N	285.274	2.759	0	50	CFAA	
Cc1nc2c(OC[C@@H]3C[N@@]3C3CCC3)cccc2o1	1875379628	SEFQEWDHKIZEBA-SJCJKPOMSA-N	258.321	2.752	0	50	CFAA	
C[C@]1(Cc2ccccc2)CCCN1c1ncc(C=O)cn1	882196186	GDYNVZXNVQEXLL-QGZVFWFLSA-N	281.359	2.891	0	50	CFAA	
Cc1ccc(CNC[C@H]2CCc3nccn3C2)s1	275509431	KEQBTYTYBDBMNV-GFCCVEGCSA-N	261.394	2.605	0	50	CFAA	
COc1ccc([C@H](C)NCc2n[nH]cc2C)cc1F	340044260	WUCBCWIIIFIUPU-JTQLQIEISA-N	263.316	2.717	0	50	CFAA	
CC(C)(F)[C@@](C)(F)C(=O)Nc1cccc(-n2nccn2)c1	2325818294	OBDOQPKUXIFYQY-AWEZNQCLSA-N	294.305	2.682	0	50	CFAA	
CCCCCOCC(=O)Oc1ccc2c(c1)C(=O)CCN2	2325872048	FZBHZDNGRSOTET-UHFFFAOYSA-N	291.347	2.797	0	50	CFAA	
O=C(Cc1ccc(Br)cc1)N1CCCC1	30578	KWRCUQGMKQPZJZ-UHFFFAOYSA-N	268.154	2.614	0	50	CFAA	
O=C1C(Cl)=C(Cl)C(=O)N1c1ccccc1Cl	114949	HMABFSHJGPPYEN-UHFFFAOYSA-N	276.506	2.902	0	50	CFAA	
Cc1ccc2c(c1)[C@H](CO)c1ccccc1[C@H]2CO	2529411	PVSZDJBTZKGKGF-IAGOWNOFSA-N	254.329	2.557	0	50	CFAA	
COC(=O)c1cc2c(Br)cccc2[nH]1	2534073	DTPOJMDJBBGYFK-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	
CCOC(=O)C(=O)OCC[C@H](C)CCC=C(C)C	2559024	VCHQSPDXMJAXJI-GFCCVEGCSA-N	256.342	2.865	0	50	CFAA	
CCCOC(=O)N(c1cccc(Cl)c1)S(C)(=O)=O	3086361	SNGMQDVMANBCES-UHFFFAOYSA-N	291.756	2.653	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C[C@@H](C(=O)O)[C@H]2CCCO2)c1	3191751	MFUTVRUMCVMZMZ-ZIAGYGMSSA-N	291.347	2.512	0	50	CFAA	
O=C(O)CSc1nccn1-c1cccc(Cl)c1	3356991	JRWOMBUIKGZZBQ-UHFFFAOYSA-N	268.725	2.702	0	50	CFAA	
O=C(O)[C@H]1CCCN(Cc2ccccc2Cl)C1	3749313	FDSWYRVKZKNXJE-NSHDSACASA-N	253.729	2.637	0	50	CFAA	
CCOC(=O)c1c(NC(=O)CC)sc2c1CCC2	3960823	GYOJLJIBVWSOER-UHFFFAOYSA-N	267.350	2.762	0	50	CFAA	
C1=CC[C@H]([C@@H]2OC[C@@H](CN3CCCCC3)O2)CC1	4124616	NENUGJWNMCYKJE-RRFJBIMHSA-N	251.370	2.570	0	50	CFAA	
CCOc1cc(CN)cc(Br)c1OCC	4858128	XCDLHBFYXQXZPY-UHFFFAOYSA-N	274.158	2.705	0	50	CFAA	
CSc1nc2nccc(-c3ccc(F)cc3)n2n1	57530942	BABGAIPWIJSMML-UHFFFAOYSA-N	260.297	2.652	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CN2CC[C@@H](O)C2)o1	225533238	ICXQADLZAYYOHR-GFCCVEGCSA-N	275.323	2.961	0	50	CFAA	
Cc1cc(-n2cccn2)ccc1-c1nc2c([nH]1)c(C)nn2C	102441493	RSHNIVSTPPXXNH-UHFFFAOYSA-N	292.346	2.766	0	50	CFAA	
CCCCOCC(=O)NCc1ccc2ccccc2n1	344889891	ZITBOXTVGZOBRX-UHFFFAOYSA-N	272.348	2.668	0	50	CFAA	
CCOC1CC(C(=O)N(C)Cc2cccc3[nH]ccc23)C1	345364904	FRBFIVWHADJQMD-UHFFFAOYSA-N	286.375	2.941	0	50	CFAA	
Cc1ccnc(-n2c(CCO)nc3c(C)cccc32)c1	65387593	AAPUSZYSGGEBFW-UHFFFAOYSA-N	267.332	2.572	0	50	CFAA	
O=C1CCC[C@H]1[C@H]1CCCN1C(=O)c1cc(C2CC2)on1	253393747	LEYOYILUJHJRIQ-WCQYABFASA-N	288.347	2.526	0	50	CFAA	
O=C(Nc1ccc(OC(F)F)cc1F)[C@H]1CCCOC1	253392142	YLWADZJPHUXWRZ-QMMMGPOBSA-N	289.253	2.792	0	50	CFAA	
O=C(Nc1nnc([C@@H]2CCCO2)s1)C1CCCCC1	36366721	XETORUNBIIEFRY-JTQLQIEISA-N	281.381	2.908	0	50	CFAA	
CCc1ncsc1NC(=O)[C@@H](OC)[C@@H](C)CC	331065406	PRMQUPBEXSNXBJ-WPRPVWTQSA-N	256.371	2.705	0	50	CFAA	
O=C(Nc1nc(=O)c2ccccc2s1)c1ccco1	30874483	NWWYVZZONFRQBA-UHFFFAOYSA-N	272.285	2.502	0	50	CFAA	
CN(C[C@H]1CCCO1)c1nccc(CCC(F)(F)F)n1	71763868	PSSIKVLBBPNXMN-LLVKDONJSA-N	289.301	2.587	0	50	CFAA	
C[C@@H]1CC[C@H](CN2CCC(Cc3cccnc3)CC2)O1	376997515	MKVUBWNENOBWNR-RHSMWYFYSA-N	274.408	2.904	0	50	CFAA	
CN(CCc1cnn(C)c1)CC1=CC[C@H]2C[C@@H]1C2(C)C	216503867	SIOBXOOYWLSZJD-HOTGVXAUSA-N	273.424	2.887	0	50	CFAA	
CC1CCC(OC2CCN([C@@H](C)C(=O)O)CC2)CC1	262280847	VQVTWYKSDPKCQK-CPCZMJQVSA-N	269.385	2.519	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnn2c1CCCC2	77377810	QQYOXJRUFOMJMU-OBJOEFQTSA-N	273.380	2.528	0	50	CFAA	
Cc1cc(C(=O)N[C@](C)(CC(=O)O)C(C)C)sc1C	262919123	JFFDXFGIUUKKPM-CQSZACIVSA-N	283.393	2.984	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@@]2(C)CCNC2)C1	237580075	LQPZLHPDCCCFFA-RKVPGOIHSA-N	286.419	2.699	0	50	CFAA	
Cc1[nH]c2c(C(=O)N(C)C[C@@H](C)C(=O)O)cccc2c1C	237572413	ODXPWELGZGXCCZ-SECBINFHSA-N	288.347	2.577	0	50	CFAA	
O=C(Cn1ccc2cc(Cl)ccc21)N1CCCC1	32106433	ZGZRGJSBWSURBD-UHFFFAOYSA-N	262.740	2.917	0	50	CFAA	
C[C@H](N)CC(=O)N1CC2(CCCC2)c2c(F)cccc21	334620841	YHZOPTSJYKIUQL-NSHDSACASA-N	276.355	2.721	0	50	CFAA	
Cc1nc(C(=O)N(C)C2Cc3ccccc3C2)cs1	49313726	DRWIKGQQPUBFCN-UHFFFAOYSA-N	272.373	2.691	0	50	CFAA	
CCc1ccc(CNC(=O)CC[C@H](C)N2CCCC2)nc1	222269822	IGEITVHWKFOFIZ-AWEZNQCLSA-N	289.423	2.525	0	50	CFAA	
NC(=O)c1ccc2cc(Br)ccc2c1	88245036	VPRQHJKFKCXNMV-UHFFFAOYSA-N	250.095	2.701	0	50	CFAA	
Cc1nc([C@@H]2CCOC2)cc(N(C)CCc2ccccc2)n1	426723870	KVLHYDKPIAOYJM-MRXNPFEDSA-N	297.402	2.968	0	50	CFAA	
Clc1cncc(CN2CC[C@@H](c3cnccn3)C2)c1	1363329901	OBNDPAAQSZTUMN-GFCCVEGCSA-N	274.755	2.515	0	50	CFAA	
Cc1ccccc1CCC(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1	91536808	NUVWBHUSBZFPQI-KDOFPFPSSA-N	287.403	2.547	0	50	CFAA	
Cc1cc(NC(=O)c2ccnn2C2CCCC2)cnc1O	533838694	BMXCNILXVMXMDN-UHFFFAOYSA-N	286.335	2.660	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1cccc(Cl)c1	239165092	NLAKBYZOPYGFPE-CTTWBBHYSA-N	299.757	2.898	0	50	CFAA	
CCC[C@@]1(CO)CCCN(Cc2cscn2)C1	91756805	YMTFUPQIHBBMDA-CYBMUJFWSA-N	254.399	2.518	0	50	CFAA	
Cc1ccccc1-c1cc(O)c2c(c1)CNCCO2	91713463	LNQLYWHIYSTBKI-UHFFFAOYSA-N	255.317	2.850	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1cc(C2CC2)n[nH]1	97823353	BMSZJQNBBARPNX-NSHDSACASA-N	273.384	2.820	0	50	CFAA	
Cc1nc(CCN(C)CC[C@H]2CCCCO2)cs1	244842367	UPKKWEWZOGKZRU-CQSZACIVSA-N	268.426	2.885	0	50	CFAA	
CC[C@@H](CSC)NC(=O)N1C[C@H](C)S[C@H](C)C1	538143041	DHTCNKVBNPWROT-AXFHLTTASA-N	276.471	2.663	0	50	CFAA	
C(=C/c1nc2ccccc2o1)\c1nnc([C@H]2CCOC2)o1	299740890	BZPBPLDYDAXUGM-PORFMDCZSA-N	283.287	2.885	0	50	CFAA	
C[C@H](NC(=O)NCc1noc2ccccc12)c1cccnc1	1477877389	JZQJHDHYZKKFMY-NSHDSACASA-N	296.330	2.783	0	50	CFAA	
COc1cccc(CNC[C@H]2CCO[C@@H]2C(C)C)c1OC	275290993	LRUZBWUPVRKYMW-GDBMZVCRSA-N	293.407	2.855	0	50	CFAA	
Cc1ccc([C@H](C)CN2C(=O)[C@H]3CCCCN3C2=O)cc1	170068360	PSYPEWGXJNUCAY-UKRRQHHQSA-N	286.375	2.915	0	50	CFAA	
Cc1ccc2c(c1)OCCN2C(=O)c1c(O)cccc1F	187151594	DHOIMDZDMRFZFS-UHFFFAOYSA-N	287.290	2.879	0	50	CFAA	
Cc1cnc(C)c(N[C@@H]2CCc3c(O)cccc32)n1	170595524	GOUIKZKKIPFTQU-CYBMUJFWSA-N	255.321	2.898	0	50	CFAA	
O=C(Nc1ccc(C2CCC2)cc1)N1CC[C@@H](CO)C1	278917460	LHYKILOKUOLFQW-GFCCVEGCSA-N	274.364	2.800	0	50	CFAA	
CCN(C(=O)CN1CCS[C@H](C)[C@@H]1C)C1CCCCC1	170631151	RFUKKFHNOLOTFL-UONOGXRCSA-N	298.496	2.993	0	50	CFAA	
Cc1ccc(CN(C(=O)[C@H](CO)c2ccccc2)C2CC2)o1	666637295	FLJPMLIZQBSICR-QGZVFWFLSA-N	299.370	2.855	0	50	CFAA	
CC[C@H](C(=O)N(C)[C@@H](C)c1ccccc1)N1CCCC1=O	193027560	XEEVPKIZCGGAJV-DZGCQCFKSA-N	288.391	2.607	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC(=O)C[C@H]1c1ccccc1	585087844	WUCRUMVUKAWLMY-INIZCTEOSA-N	282.343	2.870	0	50	CFAA	
Cc1cccc([C@H](C)N2CCC([C@H](F)C(N)=O)CC2)c1	585133387	GTPJYNLXOAUOIN-WFASDCNBSA-N	278.371	2.591	0	50	CFAA	
CO[C@H](CNC(=O)Nc1ncccc1F)c1ccccc1	193900784	YJGPBFINSSMPAT-CYBMUJFWSA-N	289.310	2.730	0	50	CFAA	
COc1cc(NC(=O)Nc2cnn(C)c2)ccc1Cl	194409837	LSUMIQQDCHBQQJ-UHFFFAOYSA-N	280.715	2.726	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CN1CCOC2(CCOCC2)C1	195560415	VQPBCXLSNVDNAQ-HUUCEWRRSA-N	267.413	2.694	0	50	CFAA	
O=C(c1cc2c(F)c(F)ccc2[nH]1)N1CCCC1	1875257760	QFGZTJKQPCESSJ-UHFFFAOYSA-N	250.248	2.682	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	5050059	OCBMLGRTGAUXCZ-VXGBXAGGSA-N	279.311	2.964	0	50	CFAA	
CN(Cc1cccc2ncccc12)C[C@@H]1CCC(=O)N(C)C1	1772804996	FWCWWKHGYBFRDT-AWEZNQCLSA-N	297.402	2.535	0	50	CFAA	
CCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C(C)C	5180596	KFTXFKHQWHUFBF-UHFFFAOYSA-N	286.375	2.984	0	50	CFAA	
O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccncc1	5323591	WOBGSMQAFWJQJR-UHFFFAOYSA-N	264.288	2.724	0	50	CFAA	
C[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)OC(C)(C)C	12954760	MYGPVQDUOSMACR-NSHDSACASA-N	279.336	2.897	0	50	CFAA	
Cc1ccccc1-c1noc(CNC(=O)c2ccccc2)n1	13495400	XVJGBRILVKEQSC-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
OCCNc1nc(Nc2cccc(F)c2)nc2ccccc12	16319754	ZJASXEIQQGTWJM-UHFFFAOYSA-N	298.321	2.917	0	50	CFAA	
c1coc(CN2CCC(CN3CCSCC3)CC2)c1	19595461	FYTQXRYDJCREGX-UHFFFAOYSA-N	280.437	2.540	0	50	CFAA	
COc1cc(OC)c(NC(=O)C(C)C)cc1Cl	458535	IOZJPKLRAAQTAA-UHFFFAOYSA-N	257.717	2.952	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H](CO)CC2CCCCC2)cn1	252484469	FXGBYGYYLIQVSI-HNNXBMFYSA-N	290.407	2.699	0	50	CFAA	
Cc1coc(C(=O)N[C@H]2C[C@H](C(=O)O)c3ccccc32)c1	902018131	RSYOPEWTQHFTAL-STQMWFEESA-N	285.299	2.631	0	50	CFAA	
O=C(NCc1ccc(-c2cnc[nH]2)cc1)OCCCF	952877763	VCPZCSXQZYWDOH-UHFFFAOYSA-N	277.299	2.663	0	50	CFAA	
c1ccc(Nc2nc(-c3ccnc4ccnn34)no2)cc1	952992649	QRWHUZICGBBVMF-UHFFFAOYSA-N	278.275	2.523	0	50	CFAA	
O=C(O)c1coc(N(CCc2cccc(F)c2)C2CC2)n1	1875323855	BTNUQSCOXRDOIO-UHFFFAOYSA-N	290.294	2.723	0	50	CFAA	
COC(=O)c1ccc2nccc(N3C[C@H]4CC[C@H]4C3)c2c1	1875321114	VDNKJDHODAAZTP-BETUJISGSA-N	282.343	2.868	0	50	CFAA	
O=C(N1C[C@H]2CC[C@H]2C1)N(CC(F)(F)F)c1ccccn1	1875379078	LXQGUBTYCUBSTF-PHIMTYICSA-N	299.296	2.912	0	50	CFAA	
O=C(/C=C/CN1CCCC1)NCc1ccc2ccccc2n1	1875337609	ATXOAGIRGQFGNR-VMPITWQZSA-N	295.386	2.503	0	50	CFAA	
Cc1nc2c(OC[C@H]3C[N@]3C3CCC3)cccc2o1	1875379629	SEFQEWDHKIZEBA-SJKOYZFVSA-N	258.321	2.752	0	50	CFAA	
O=C(C1CC1)N1CCCc2cc(Br)cnc21	1875322703	BTKNSICXYVLKBG-UHFFFAOYSA-N	281.153	2.533	0	50	CFAA	
Cc1cnc2c(cnn2CC(=O)N2CCC[C@@H]3CCC[C@@H]32)c1	895536480	DQRDHXJVZORCIZ-ZFWWWQNUSA-N	298.390	2.531	0	50	CFAA	
CC(C)C[C@H](N)c1noc(-c2cccc(N(C)C)c2)n1	414633398	ZGKGKVITHAHAFC-ZDUSSCGKSA-N	274.368	2.849	0	50	CFAA	
CC(C)c1nnc(N2CC[C@@H](O)CC(C)(C)C2)s1	450857018	PURPJBMCMVQCPG-SNVBAGLBSA-N	269.414	2.649	0	50	CFAA	
O=C(O)[C@@H]1C=CCN(Cc2cc3cc(Cl)ccc3[nH]2)C1	2325787648	NLLKWAGSDVMSQF-SNVBAGLBSA-N	290.750	2.894	0	50	CFAA	
O=C(Nc1cc(F)ccc1OC[C@@H]1CCCO1)C12CC1C2	2325898018	PSEALLLUDCCHNQ-YWFMTQBDSA-N	291.322	2.732	0	50	CFAA	
C[C@@H](C(=O)N1CC[C@@H](CN2CCCC2)C1)c1ccccc1	125830527	DWGZOULLMSVZED-CVEARBPZSA-N	286.419	2.734	0	50	CFAA	
O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21	440	ZPXSCAKFGYXMGA-MRXNPFEDSA-N	284.746	2.609	0	50	CFAA	world
COc1ccc2c(c1)C(=O)[C@@H](Cc1cccnc1)CO2	10857	NDIQCFAOMFJCNI-LBPRGKRZSA-N	269.300	2.524	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)Nc1cc(C)on1	175120	ZVZWVUKLOPSUDX-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2OC)c(OC)c1	258945	VUVRLOMFFBLDIO-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
CN(CCO)c1nc(-c2ccccc2F)nc2ccccc12	269147	NSVXWQAJMSNZDO-UHFFFAOYSA-N	297.333	2.864	0	50	CFAA	
CN1CCC[C@@H](OC(=O)c2ccccc2Cl)C1	316625	QHKYGRMPOPQKTQ-SNVBAGLBSA-N	253.729	2.591	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1	318951	PZCSSDJNJMPAOL-UHFFFAOYSA-N	270.288	2.737	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1	439754	OCEVOKQSAMKYJY-CHWSQXEVSA-N	259.305	2.601	0	50	CFAA	
COc1ccccc1[C@@H](O)c1nc2ccccc2n1C	440791	NBJWKRWBQWGMDC-OAHLLOKOSA-N	268.316	2.664	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)Nc1nncs1	474426	NGQQPJRLRNJURZ-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	
COC[C@@]12COC[C@@H]1CN(Cc1cccc(Cl)c1F)C2	2356164974	NZBPAKYGQHSZBS-WFASDCNBSA-N	299.773	2.574	0	50	CFAA	
Cc1ncsc1-c1nccn1C[C@H]1CCCCO1	2356166607	FOTHYYXVWPZLQM-LLVKDONJSA-N	263.366	2.884	0	50	CFAA	
O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)OCO2	2989010	SYUKPAAPGRMKML-UHFFFAOYSA-N	287.290	2.527	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN(C)C1CCCCC1	4867881	DTYLIISEVDGUQM-MRXNPFEDSA-N	277.408	2.999	0	50	CFAA	
CCn1c(C)nnc1SCC(=O)Nc1ccc(C)cc1	6730664	VKTZGZJTCFNKOZ-UHFFFAOYSA-N	290.392	2.646	0	50	CFAA	
CC(=O)N1CC[C@H](CN(C)C[C@H](C)Cc2ccccc2)C1	225328467	AANISFHAJRWIDP-CRAIPNDOSA-N	288.435	2.665	0	50	CFAA	
CN(C)C1CCC(N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)CC1	225635438	QVGKBBQQCDHIST-YWWDTZIBSA-N	292.467	2.797	0	50	CFAA	
Cc1nccn1-c1ccccc1CNC(=O)c1ccco1	20493330	FZWDJMYYOHRELV-UHFFFAOYSA-N	281.315	2.704	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)c1	247639428	VMYIJGVCHCAVFK-ZNMIVQPWSA-N	259.349	2.682	0	50	CFAA	
CC(C)N1CCN(Cc2c[nH]c(-c3ccccc3)n2)C[C@@H]1C	20568781	MXEBPWWSMMUJEM-HNNXBMFYSA-N	298.434	2.991	0	50	CFAA	
Cc1cccc(NC(=O)N2CCC[C@@H](CC(=O)O)C2)c1F	313867433	JFXQKXKPFZAZSZ-NSHDSACASA-N	294.326	2.853	0	50	CFAA	
Fc1ccccc1CO[C@H]1CCCN(Cc2ccon2)C1	253419073	IBISHHRCGUOBOK-HNNXBMFYSA-N	290.338	2.995	0	50	CFAA	
CCCc1nnc(S[C@@H](C)c2noc(C)n2)o1	253430194	DWBLNWYRAIUEEJ-LURJTMIESA-N	254.315	2.567	0	50	CFAA	
Cc1ccc(S(=O)(=O)CCC(F)(F)F)cc1	72263997	GCCABBQZQMTAGM-UHFFFAOYSA-N	252.257	2.721	0	50	CFAA	
Cc1cc(C)c2c(c1)CN(C(=O)[C@H]1CCC[C@H](O)C1)CC2	335207551	XHHFRJMKTWBSGC-HOCLYGCPSA-N	287.403	2.739	0	50	CFAA	
CSc1cccc(F)c1CNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	375927384	MOOWRVWACMEAIA-FZZIBODNSA-N	295.379	2.589	0	50	CFAA	
CCc1nc(N2CC([C@@H]3CCOC3)C2)c2ccsc2n1	376015419	RHWJSLAFIXSTHV-SNVBAGLBSA-N	289.404	2.726	0	50	CFAA	
c1cc(CN2CCCn3cncc3C2)n(-c2nccs2)c1	72145919	FCLPNFVYAJLUEX-UHFFFAOYSA-N	299.403	2.536	0	50	CFAA	
O=C1C[C@@H](C(=O)Nc2ccccc2)c2ccccc21	335855244	MSOYDQRMGMXZAB-CQSZACIVSA-N	251.285	2.995	0	50	CFAA	
C[C@H]1CC[S@](=O)CCN1Cc1sccc1Cl	335927311	IEMJNEXUSYUVMX-FVMDXXJSSA-N	277.842	2.744	0	50	CFAA	
Nc1cc(-c2nccc3occc23)c2cc[nH]c2n1	72168346	FAXHMRKWTWQHNQ-UHFFFAOYSA-N	250.261	2.953	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@H]1C[C@@H]1Cc1ccccc1	263290187	VPJGZRVQSFWESN-IRXDYDNUSA-N	286.419	2.514	0	50	CFAA	
CCOC(=O)[C@H](Cc1ccc(Br)cc1)C(C)=O	41503135	RDUNXQLXQNOFMD-GFCCVEGCSA-N	299.164	2.760	0	50	CFAA	
CCCn1nccc1-c1ccc2nc([C@H](C)O)[nH]c2c1	426477568	MVVRAOOFGMWTNJ-JTQLQIEISA-N	270.336	2.890	0	50	CFAA	
CCc1cc(C(=O)N2C[C@H](C)Oc3cc(C)ccc32)[nH]n1	178223146	ULFBHRVFOBKLLV-NSHDSACASA-N	285.347	2.708	0	50	CFAA	
COc1ccc(-c2cnn([C@H]3CCCCO3)c2)c(OC)n1	426619978	FHPDHBHIKSXBMY-CQSZACIVSA-N	289.335	2.661	0	50	CFAA	
COCC[C@@H]1CN(Cc2cccc(SC)c2)CCO1	97402454	WNQQMKAGMAZJKR-CQSZACIVSA-N	281.421	2.646	0	50	CFAA	
COc1cc(-c2cc(C)n[nH]c2=O)cc(C(F)(F)F)c1	96137261	DALNZGJWTYGUOG-UHFFFAOYSA-N	284.237	2.773	0	50	CFAA	
CC(C)n1nccc1C(=O)N[C@@H]1CCc2ccccc2C1	335812497	ZBXGTGVQBLLEPO-OAHLLOKOSA-N	283.375	2.751	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(N2C[C@@H](C)[C@@](C)(O)C2)n1	91707245	QLJOWKXRBRKHFC-PELKAZGASA-N	274.286	2.616	0	50	CFAA	
CCc1oc2ccccc2c1CN1CC[C@H](CO)C1	92763777	CUWLNONUVRPIQQ-LBPRGKRZSA-N	259.349	2.809	0	50	CFAA	
CCn1nc(-c2cccc([C@@H](C)OC)c2)nc1N(C)C	96135653	TVBVOKGJJWINAO-LLVKDONJSA-N	274.368	2.738	0	50	CFAA	
Cc1ccc(-c2ccc(C(=O)N3C[C@@H]4CNC[C@@H]4C3)cc2)o1	97729450	IGTFOVUVHCCRAP-IYBDPMFKSA-N	296.370	2.546	0	50	CFAA	
COCC1(CCNC(=O)[C@H](C)c2cccnc2)CCC1	293938660	QODCRJFNSKBOKL-CYBMUJFWSA-N	276.380	2.508	0	50	CFAA	
CCC[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)C[C@H]1N(C)C	95499853	ADYFRDNORJIGHA-NVXWUHKLSA-N	299.418	2.970	0	50	CFAA	
COC(=O)c1ccc(Br)cc1N1CCCC1	606241663	RLKOAZINJASHOA-UHFFFAOYSA-N	284.153	2.836	0	50	CFAA	
CCCC[C@H](NC(=O)Nc1ccccc1SC)C(N)=O	299763542	WQRHIWZVJNIQDX-NSHDSACASA-N	295.408	2.574	0	50	CFAA	
CC1(C)C[C@H](C(=O)N2CCC3(CCCC3)C2)CCO1	584884107	NLCIITXLRDSBBM-CYBMUJFWSA-N	265.397	2.984	0	50	CFAA	
O=[S@](O)CC[C@H](c1ccccc1)C(F)(F)F	675062573	IKCNJTJTSGFDRD-SECBINFHSA-N	252.257	2.944	0	50	CFAA	
C/C=C/CN(C(=O)CCN1CCCCCC1=O)[C@@H](C)CC	952960028	QSXKOVUHSMLVJQ-DRDHIDPGSA-N	294.439	2.982	0	50	CFAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)c1cc[nH]c1	952971787	XYBIFEDKRGBSOD-CYBMUJFWSA-N	286.331	2.825	0	50	CFAA	
CCCC[C@H](C)C(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1	306063520	XSWSVIARGITDBA-QJPTWQEYSA-N	255.358	2.572	0	50	CFAA	
CSCc1nc2ccccc2n1CC(=O)N1CCCC1	268988206	DBNCXZRQKAVSJF-UHFFFAOYSA-N	289.404	2.522	0	50	CFAA	
Brc1nn([C@@H]2CCCCO2)c2ncccc12	95631081	SWWVASLRSRLYJD-VIFPVBQESA-N	282.141	2.893	0	50	CFAA	in-vitro
CC[C@@H](COC)NC(=O)Nc1snc(C)c1Cl	170597327	MMTCSHGQIFRLKW-ZETCQYMHSA-N	277.777	2.651	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@@H](CO)c3ccccc32)n1	583651203	IXBUPFTVNOCTDH-LBPRGKRZSA-N	283.331	2.518	0	50	CFAA	
Cc1noc(C)c1CN(C)[C@@H]1CCc2ccccc2NC1=O	191933608	ZIKMSQSXYVPKMO-MRXNPFEDSA-N	299.374	2.677	0	50	CFAA	
Cc1cc(N(C)CCc2nc3ccccc3[nH]2)nc(C)n1	585092463	YEZNNBYPBJVDLH-UHFFFAOYSA-N	281.363	2.649	0	50	CFAA	
Cc1cnccc1N1CCC[C@@H](c2nnc3ccccn23)C1	195340085	WWEFOPKTTSCPLS-CQSZACIVSA-N	293.374	2.817	0	50	CFAA	
c1cc(-c2noc([C@H]3CNCC34CCCCC4)n2)co1	1615058610	PBKKVLZRYILMKK-GFCCVEGCSA-N	273.336	2.967	0	50	CFAA	
O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1	211471	OFZIZUMEEKHZKY-UHFFFAOYSA-N	275.377	2.714	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)CC[C@@H]1CCCCN1C	1506429267	RWJWKHOVHDJCOG-AWEZNQCLSA-N	292.427	2.805	0	50	CFAA	
C/C=C\C(=O)N1C(=O)OC[C@@H]1CCc1ccccc1	1501069986	FXSMLLARHVVJPC-XYRDXQRHSA-N	259.305	2.543	0	50	CFAA	
O[C@@H]1CCCN(c2ccnc3c(Cl)cccc23)C1	334322119	INGXATODBIGMIA-SNVBAGLBSA-N	262.740	2.849	0	50	CFAA	
COc1ccc(/C=C/C(=O)n2cc(C)nc2C)cc1	4116339	SLCUBSQOHZHJME-RMKNXTFCSA-N	256.305	2.862	0	50	CFAA	
C[C@]12C[C@@H]1CN(Cc1nnc(-c3cccc(F)c3)o1)C2	1772810390	LVXCHJMTWZTHGO-IAQYHMDHSA-N	273.311	2.718	0	50	CFAA	
NC(=O)C1CCN(c2nc(-c3ccccc3)cs2)CC1	5775843	RJXZKISQBUFFDL-UHFFFAOYSA-N	287.388	2.512	0	50	CFAA	
CN1CCC(NC(=O)c2csc3ccccc23)CC1	16580140	UFHFBQYKNKQGRC-UHFFFAOYSA-N	274.389	2.725	0	50	CFAA	
CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1cccnc1	16603441	DABDUULHSDELKX-HNNXBMFYSA-N	288.322	2.695	0	50	CFAA	
C[C@@H](O)c1nc2ccc(-c3cccc4nc(O)[nH]c34)cc2[nH]1	1857717188	YJBZHFVQASTLJU-MRVPVSSYSA-N	294.314	2.865	0	50	CFAA	
COc1cc(CCC(=O)N2CC(C)(C)[C@@H]3CCC[C@@H]32)on1	615391413	ZZIZYCNLUAYKJM-OLZOCXBDSA-N	292.379	2.653	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC(O)CC2)C1	307447701	JHXYNNGSTXYRBQ-UHFFFAOYSA-N	255.358	2.549	0	50	CFAA	
CCc1nn(C)cc1C(=O)N[C@H](C)c1ccc(F)c(C)c1	356243100	KSRNNWIOKNCTJK-LLVKDONJSA-N	289.354	2.921	0	50	CFAA	
N[C@H]1CCCN(C(=O)c2cc3cccc(Cl)c3o2)C1	157790343	VEBHBCLKROWXDX-JTQLQIEISA-N	278.739	2.650	0	50	CFAA	
CC[C@](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)(C(=O)O)c1ccccc1	262271467	IKFQJPVBFPELIA-BWQRHGBYSA-N	299.370	2.705	0	50	CFAA	
CN(C(=O)c1occ2c1CCC2)[C@H](CCO)c1ccccc1	585081937	DQNXWDILCFIQRB-MRXNPFEDSA-N	299.370	2.964	0	50	CFAA	
Cc1ccc(NC(=O)CNCc2ccsc2)cc1	35287283	OZJQLDIDPKHAME-UHFFFAOYSA-N	260.362	2.785	0	50	CFAA	
CCOC(=O)[C@@H]1CC[C@@H]1c1nc(C2(C)CCCC2)no1	903749499	ZIODGMBQYASGBR-WDEREUQCSA-N	278.352	2.958	0	50	CFAA	
CN(C(=O)c1ccoc1CC(=O)O)[C@@H]1CCc2ccccc21	908708495	WBAZIWPCMGMNPR-CQSZACIVSA-N	299.326	2.666	0	50	CFAA	
CC(C)(C)n1nnc(CNc2cccc(-c3cnco3)c2)n1	850206145	KZSOBPHYKPWXMD-UHFFFAOYSA-N	298.350	2.695	0	50	CFAA	
C[C@H](NC(=O)c1ccns1)c1nc2ccccc2n1C	1147784664	SANMUSWGORHIDT-VIFPVBQESA-N	286.360	2.521	0	50	CFAA	
C=CC(=O)N1CC2(CCOCC2)[C@H]1c1ccccc1	863971470	UNPGITPMJLFAMS-OAHLLOKOSA-N	257.333	2.553	0	50	CFAA	
CC1CN(C(=O)c2ncoc2-c2ccccc2F)C1	1875272175	TUUNXUMOGGDDRL-UHFFFAOYSA-N	260.268	2.573	0	50	CFAA	
O=C(Nc1c[nH]nc1-c1nccs1)N1CCCCC1	1875265306	DSJMAOCBIDIYOC-UHFFFAOYSA-N	277.353	2.551	0	50	CFAA	
Cn1nc(C2CC2)cc1-c1cccc2nc(O)[nH]c12	1875309612	FHFJQDUVAORECV-UHFFFAOYSA-N	254.293	2.546	0	50	CFAA	
Cc1ccc(C2=NO[C@H](CNCc3cccnc3)C2)cc1	895494267	DKNWYZBOJHIXPL-INIZCTEOSA-N	281.359	2.673	0	50	CFAA	
COc1ccc([C@H](C(=O)O)N2CCCCCC2)cc1OC	38086482	WYVQFCUKEXIQJM-OAHLLOKOSA-N	293.363	2.706	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc(Br)cn1	40448657	VZSVACAXEJGOMW-UHFFFAOYSA-N	287.157	2.869	0	50	CFAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CCc1ccccc1	250824001	VIKGAMUBVNONOP-XHSDSOJGSA-N	273.376	2.947	0	50	CFAA	
O=C1CN(C2CC2)C(=O)N1Cc1ccc(Cl)cc1Cl	261374250	TVGIGNITQCZOMR-UHFFFAOYSA-N	299.157	2.920	0	50	CFAA	
COc1ccc(-c2cc(OC)c(C)[nH]c2=N)cc1F	2100545348	QHKMKCDDLJNPRC-UHFFFAOYSA-N	262.284	2.626	0	50	CFAA	
Cc1ccc(-c2nncn2C)cc1-c1ccc2nncn2c1	2325824864	UAAZVYPOVIQLHS-UHFFFAOYSA-N	290.330	2.500	0	50	CFAA	
C[C@@H]1C[C@H](C(F)(F)C(F)(F)F)n2nc(C(=O)O)cc2N1	39422	PLAYSRYCRLUCFT-INEUFUBQSA-N	299.199	2.524	0	50	CFAA	
CCn1c2ccccc2c2nnc(-n3nc(C)cc3C)nc21	190511	RMFWVZGZABPDKH-UHFFFAOYSA-N	292.346	2.802	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccccc2OCC)C1	293834	YXRQVCSWIFZRRC-HNNXBMFYSA-N	291.391	2.860	0	50	CFAA	
Nc1ccc(NC(=O)c2ccc(Cl)cc2)c(O)c1	395253	HSUVNPNAVRWZBM-UHFFFAOYSA-N	262.696	2.880	0	50	CFAA	
CN(C)C(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12	1774851	YXPVJQWWVLBNOP-UHFFFAOYSA-N	292.338	2.877	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CSc1ccccc1)C(=O)O	2530204	IBEVTCWKECBMJF-NSHDSACASA-N	297.376	2.757	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2ccccc2F)o1	2532387	YGRFDDLNTPTJAE-UHFFFAOYSA-N	278.308	2.854	0	50	CFAA	
COC(=O)c1ccc2c(c1)ncn2-c1ccccc1	3815799	VATOEEFYHKVJSC-UHFFFAOYSA-N	252.273	2.812	0	50	CFAA	
CCCc1ccc(S(=O)(=O)NCc2ccccn2)cc1	6699097	RANUKHQCBSXKEW-UHFFFAOYSA-N	290.388	2.513	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)Cc2ccccc2C)cc1	7524893	ROZXRPNDZYQJTK-UHFFFAOYSA-N	282.343	2.536	0	50	CFAA	
C[C@H](NC[C@H]1CCC=CO1)[C@@H]1COc2ccccc21	221936492	HRTUBQLUPPGWLW-GUTXKFCHSA-N	259.349	2.833	0	50	CFAA	
CCCCN(Cc1ccco1)C(=O)c1cc(C)[nH]c(=O)c1	55072988	PMHOFJREFFROQD-UHFFFAOYSA-N	288.347	2.719	0	50	CFAA	
CC(C)N(C(=O)CCc1ccn(C)n1)C1CCCCC1	460074346	GEQZZAUBZMGLSW-UHFFFAOYSA-N	277.412	2.922	0	50	CFAA	
CC(=O)NC1(c2noc(-c3ccoc3)n2)CCCCC1	225557013	PVURRBJTKZIQQC-UHFFFAOYSA-N	275.308	2.625	0	50	CFAA	
O=C(NCc1ccncc1)c1n[nH]c2ccc(Cl)cc12	342439695	XFALOGXVOQQQCJ-UHFFFAOYSA-N	286.722	2.541	0	50	CFAA	
Cc1ccc(C)c(NCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1	100159295	HBUQWJADZIRLFX-OKILXGFUSA-N	284.359	2.624	0	50	CFAA	
CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCCc2ccccc21	22013842	YMXQUKSKLXESDO-MRXNPFEDSA-N	291.347	2.828	0	50	CFAA	
CC[C@](C)(NC(=O)[C@H]1C[C@H]1c1ccc(C)s1)C(=O)OC	247848086	TVNOGQYXJVEDTM-ZETOZRRWSA-N	295.404	2.618	0	50	CFAA	
Cc1oncc1CN1CCC[C@@H]1[C@H]1CCCC[C@@]1(C)O	346707060	OSBLGGZFMGMVMG-BZUAXINKSA-N	278.396	2.889	0	50	CFAA	
Cc1cccc(-c2nc(Cn3cnnc3)cs2)c1	65533891	LHUNTHJHSBOCOC-UHFFFAOYSA-N	256.334	2.758	0	50	CFAA	
CN(CCCOc1ccccc1Cl)C(=O)[C@H]1CCOC1	216305795	KWYDSJNYWQIGQK-LBPRGKRZSA-N	297.782	2.604	0	50	CFAA	
O=C(O)CN1CCC[C@H](CCc2ccc(F)cc2)C1	71416310	YMOVYKOGHJMODL-CYBMUJFWSA-N	265.328	2.555	0	50	CFAA	
CCCn1nc(C)c2[nH]c(-c3cnn(C(C)C)c3)nc21	23580642	VMQOOMNJDPEXDE-UHFFFAOYSA-N	272.356	2.922	0	50	CFAA	
C[Si](C)(N[Si](C)(C)c1ccccc1)c1ccccc1	170173070	HIMXYMYMHUAZLW-UHFFFAOYSA-N	285.539	2.801	0	50	CFAA	
COc1ccccc1NC(=O)CCNC1CCSCC1	65408254	ZDSUGTAZDXPBDK-UHFFFAOYSA-N	294.420	2.509	0	50	CFAA	
Cc1ccc(-c2ccnn2C)cc1NC(=O)[C@@H]1CCCOC1	252490315	KPDQABDKMPIFCK-CQSZACIVSA-N	299.374	2.761	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N(Cc1coc(-c3ccccc3)n1)C2	215726811	GBEJEMGRXNXPFC-WMLDXEAASA-N	297.402	2.868	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCCCC2)c(C)s1	118721	HIFHUPNPVHXJQQ-UHFFFAOYSA-N	259.396	2.540	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N(Cc1cccc3ncccc13)C2	216308538	OMEIFLXKTGCPAW-GOEBONIOSA-N	281.403	2.761	0	50	CFAA	
Cc1c(Cl)c(C(=O)N2CCc3ccccc32)nn1C	2754653	CCRMIPCZDLTZED-UHFFFAOYSA-N	275.739	2.585	0	50	CFAA	
CO[C@H](C(=O)N1CCC2(CCCO2)CC1)c1ccccc1	72158858	LRNKXYQHBKMSDY-HNNXBMFYSA-N	289.375	2.546	0	50	CFAA	
CCN1CCCC[C@@H]1C(=O)N1CCC2(CCC2)CC1	367427279	XVMNICZVGWKCFK-CQSZACIVSA-N	264.413	2.654	0	50	CFAA	
Cc1noc(Cl)c1CCC(=O)N[C@H]1CC=CCC1	172391017	AWQHUXUATWILFL-JTQLQIEISA-N	268.744	2.794	0	50	CFAA	
Cc1ccc(C)c([C@H]2CC(=O)Nc3[nH]nc(C)c32)c1	35476206	YPRFTHFFJDBEDW-GFCCVEGCSA-N	255.321	2.809	0	50	CFAA	
Cc1cc(C(=O)O)nc(Nc2ccc(C)c(C)c2)n1	72240838	URXJOEXJHRPRAV-UHFFFAOYSA-N	257.293	2.844	0	50	CFAA	
CCc1c(C(=O)N2CCC[C@@H]2c2cccnc2)ccn1C	336495581	WOTXQXHWITYSCP-MRXNPFEDSA-N	283.375	2.960	0	50	CFAA	
CN(C(=O)N1CCCC[C@@H]1c1ncc[nH]1)C1CCCC1	282391093	XSCFWJUERZTKOT-CYBMUJFWSA-N	276.384	2.931	0	50	CFAA	
CCOC(=O)c1ccc2[nH]c(-c3ccnc(NC)n3)cc2c1	77028486	RRQRYXWYEZKEBT-UHFFFAOYSA-N	296.330	2.843	0	50	CFAA	
CC1CCN(C(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)CC1	138154394	RLFCWLSQBRNDRB-RCDYEMGKSA-N	291.435	2.966	0	50	CFAA	
Cc1cnc([C@H](NC(=O)N[C@H]2C[C@H]2C)C2CC2)s1	242324434	ZBFRBVKAQBVNIS-PPKCKEKNSA-N	265.382	2.610	0	50	CFAA	
Cc1ccc(C(=O)NC(C)(C)c2c(C)noc2C)c(O)c1	286553413	WLZVEJSDDICAOW-UHFFFAOYSA-N	288.347	2.971	0	50	CFAA	
O=C(O)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)o1	132547439	PZPFZSFPIFNABP-UHFFFAOYSA-N	289.331	2.676	0	50	CFAA	
CCCc1occc1C(=O)N[C@@]1(C)CCCC[C@@H]1C(=O)O	263527934	KXAVWKMTMLZFMI-WBMJQRKESA-N	293.363	2.995	0	50	CFAA	
Cc1ccc(-c2noc([C@H](C)n3ccnc3C(C)C)n2)nn1	82099354	WLUAKICTTRNILQ-NSHDSACASA-N	298.350	2.764	0	50	CFAA	
CC[C@@H](NC(=O)c1cnc(C)s1)c1c(C)noc1C	178919396	MWNNPCAXNCMASG-SNVBAGLBSA-N	279.365	2.937	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(Cc2cc(OC)ccc2F)C1	91988533	UPLNXIROSOOFEL-INIZCTEOSA-N	295.354	2.911	0	50	CFAA	
Cc1c[nH]c(CN(C)c2nc(C)nc3sccc23)n1	95353105	GYTZJLZSKBMWLH-UHFFFAOYSA-N	273.365	2.668	0	50	CFAA	
Cc1nnsc1CN1C(=O)OC[C@@H]1c1ccccc1	95500618	YAWFJMMUCMJTMT-LLVKDONJSA-N	275.333	2.540	0	50	CFAA	
CCc1cnc(NCCCNc2ccc(C)cn2)nc1	95377333	NOBDIAPFAIFNMT-UHFFFAOYSA-N	271.368	2.657	0	50	CFAA	
O=C(O)Cn1cnc(-c2ccccc2)c1-c1ccccn1	91643507	CMFVJHVJEHYLIY-UHFFFAOYSA-N	279.299	2.697	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N3CC[C@H](N(C)C)C3)c(C)c2c1	91270152	AGSKZTIZWLANHW-AWEZNQCLSA-N	299.418	2.869	0	50	CFAA	
COc1cccc2c1CCN(C(=O)[C@H]1C[C@@H]1C1CC1)C2	182740185	CMEFXKREKBABNT-CABCVRRESA-N	271.360	2.626	0	50	CFAA	
CCCCS(=O)(=O)N[C@H](CC)c1ncccc1C	534671589	GXGLZVDFFLRZKE-GFCCVEGCSA-N	270.398	2.561	0	50	CFAA	
Nc1oncc1-c1ncc(C(F)(F)F)cc1Cl	261494940	VRADPUQYIUSTBU-UHFFFAOYSA-N	263.606	2.991	0	50	CFAA	
NCc1cc(Br)c(Br)cc1F	263625293	YLEXRMQHPNELMB-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
COc1ccc(Br)cc1-c1csc(=O)[nH]1	41462345	XPMDXJUJEQOZMJ-UHFFFAOYSA-N	286.150	2.875	0	50	CFAA	in-vitro
CC(C)CCc1nc([C@@H]2C[C@@H]3C=C[C@H]2C3)n(CCCO)n1	670435290	WBQLQGRLAJDMSN-QLFBSQMISA-N	289.423	2.929	0	50	CFAA	
CC[C@@H](C(=O)NCc1cccc(Cl)c1C)N(C)CC	952965170	FSWJUFUJNMVAMX-AWEZNQCLSA-N	282.815	2.995	0	50	CFAA	
Cc1cccnc1CCNC(=O)c1cc2c(o1)CCCC2	1548527493	MWEJNOPZMXJYBM-UHFFFAOYSA-N	284.359	2.834	0	50	CFAA	
CCC(C)(C)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O	277461910	SBBDEHUMMMLVBH-ZDUSSCGKSA-N	274.364	2.586	0	50	CFAA	
Cc1cc(C(=O)NC2CCN(C3CCCC3)CC2)co1	188099315	UPRZJTFWUDTIGI-UHFFFAOYSA-N	276.380	2.725	0	50	CFAA	
NC(=O)C[C@@H]1CCCN(Cc2ccc(Cl)cc2F)C1	189060584	KMYQREVSDNVTDC-JTQLQIEISA-N	284.762	2.567	0	50	CFAA	
Fc1cccc(CN2CCC[C@H]2c2ncccn2)c1	585116242	NCYCNDZQMVNWOY-AWEZNQCLSA-N	257.312	2.953	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N2C[C@@H]3CCN(C)C[C@@H]3C2)CC(C)(C)C1	585130593	VYLZDIVLFPHSSL-QKPAOTATSA-N	292.467	2.859	0	50	CFAA	
CCc1ccc(CN(C)CCc2nccn2C)cc1	1506410836	GBGJMQAITRBIHA-UHFFFAOYSA-N	257.381	2.657	0	50	CFAA	
O[C@H](CNCc1cccc(C(F)F)c1)c1ccc(F)cn1	1615045556	GTVSXZBRDZGDJE-CQSZACIVSA-N	296.292	2.982	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@H]1C1(O)CC1	1772806456	YKWNPPBEMFRHDU-ZDUSSCGKSA-N	279.767	2.778	0	50	CFAA	
OC1(CNCc2ccc(Cl)cc2Cl)CCOCC1	112717166	YSMJMHBCNPUZTJ-UHFFFAOYSA-N	290.190	2.625	0	50	CFAA	
Cc1cc2c(N[C@H](C)c3ncc(C)s3)nccn2n1	129658080	LVSPEYYLPNWHNO-SNVBAGLBSA-N	273.365	2.976	0	50	CFAA	
CCCNC(=O)c1cccc(NC(=O)C(C)(C)C)c1	12138537	VQIBCLHHWTXMEU-UHFFFAOYSA-N	262.353	2.811	0	50	CFAA	
Oc1ccc(NC(=S)Nc2ccc(O)cc2)cc1	13570715	OXQMYTLVQRRPJB-UHFFFAOYSA-N	260.318	2.907	0	50	CFAA	
CC(C)(C)C[C@@H](CO)Nc1noc(-c2ccccc2)n1	158124119	PSHPQZJFUASNQD-LBPRGKRZSA-N	275.352	2.946	0	50	CFAA	
CN(Cc1cccnc1)C(=O)[C@H]1CC[C@H](c2ccccc2)N1	1857672013	DMKNRHDNUISMGP-IAGOWNOFSA-N	295.386	2.533	0	50	CFAA	
COc1ccc(C(=O)[C@@H](O)c2ccc(OC)cc2)cc1	74098	LRRQSCPPOIUNGX-HNNXBMFYSA-N	272.300	2.620	0	50	CFAA	biogenic,in-vitro
OCC[C@@H]1CCCN(c2cc(Nc3ccccc3)ncn2)C1	663549229	MYFRBACODHXOLZ-AWEZNQCLSA-N	298.390	2.819	0	50	CFAA	
C[C@@H]1CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1	10157248	MUTMOIRLFBTCLX-VIFPVBQESA-N	266.304	2.514	0	50	CFAA	
C[C@H]1CC(=O)CC[C@@H]1c1nc(-c2cccc(O)c2)no1	1875263374	DKVNIRBVZFQCKO-ZANVPECISA-N	272.304	2.915	0	50	CFAA	
O=C(c1ccc(-c2cn[nH]c2)cc1)N1CCn2cccc2C1	1303410560	SWNNWKMJOUWYHH-UHFFFAOYSA-N	292.342	2.534	0	50	CFAA	
Cc1ccc(C(=O)O[C@@H]2CSc3nccn3C2)c(F)c1	888099867	ZQPYDGNMNHZPBG-JTQLQIEISA-N	292.335	2.662	0	50	CFAA	
Cc1cnc2c(c1)c(C(=O)O)cn2C(=O)OC(C)(C)C	39961359	ZAIRJIDIJWMCHO-UHFFFAOYSA-N	276.292	2.826	0	50	CFAA	in-vitro
O=C(c1cc2ccccc2s1)N1[C@H]2CCNC[C@H]1CC2	262265944	RZLULKXSEZPGDZ-CHWSQXEVSA-N	286.400	2.868	0	50	CFAA	
CC(=O)N1CCC(N(C)Cc2csc(C(C)C)n2)CC1	65456503	OSRNCBNQPXAGFJ-UHFFFAOYSA-N	295.452	2.709	0	50	CFAA	
CN(Cc1cnc(Cl)s1)C[C@H]1CCc2nccn2C1	328657038	ZXUKBFTWQLIKQT-SNVBAGLBSA-N	296.827	2.687	0	50	CFAA	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cnccn1	1052021	LUTRCDLYDTTWTG-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
C[C@@H](CCC(F)(F)F)NC1=NC[C@@H]2CC[C@@H](C)CN12	2325864391	NJAUCTAAYPMSHT-VWYCJHECSA-N	277.334	2.777	0	50	CFAA	
CCC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(C)cc2)O1	47477	YOFFJMSZKGOOLN-JKSUJKDBSA-N	287.363	2.655	0	50	CFAA	
COc1cc(NC(=O)c2ccccc2)c(OC)cc1N	119868	DDRCIGNRLHTTIW-UHFFFAOYSA-N	272.304	2.538	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)c1ccccc1C	233412	QDJAURPUDCDFKO-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	390893	UKVLTPAGJIYSGN-LLVKDONJSA-N	257.120	2.924	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)cc1C	397088	ZHCLVNMGQNCONS-BETUJISGSA-N	262.353	2.945	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)Nc1cc(C)on1	476112	FRXHKEKVJAEVCR-LBPRGKRZSA-N	260.293	2.779	0	50	CFAA	
S=C(NC[C@H]1CCCO1)Nc1ccccc1Cl	453971	PMJMUMQTDVNRJP-SECBINFHSA-N	270.785	2.805	0	50	CFAA	
O=C(CN1CCCC1)Nc1cccc2ccccc12	530315	DJQVEJZWWMGLEI-UHFFFAOYSA-N	254.333	2.874	0	50	CFAA	
Cc1ccn2cc(C(=O)NCc3ccccc3)nc2c1	928609	XQAYOHNUSJJWBB-UHFFFAOYSA-N	265.316	2.573	0	50	CFAA	
c1ccc2c(c1)oc1c(NC[C@H]3CCCO3)ncnc12	2595732	FUSKWFMIXSUSJN-SNVBAGLBSA-N	269.304	2.967	0	50	CFAA	
CCc1nc(CN2CC[C@@H](c3ccccc3)CCC2=O)no1	2356161599	BEQGNYUWYBJJHS-AWEZNQCLSA-N	299.374	2.928	0	50	CFAA	
CC(=O)SC[C@@H](CC(=O)c1ccc(C)cc1)C(=O)O	4654791	YRSSFEUQNAXQMX-GFCCVEGCSA-N	280.345	2.548	0	50	CFAA	investigational
Cc1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C	4824826	WDGOQMYGRVCEDO-CHWSQXEVSA-N	273.332	2.909	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1F	6322630	QIDJWJBXRKZCJR-UHFFFAOYSA-N	291.253	2.624	0	50	CFAA	
COc1cccc(CNC(=O)COc2ccc(F)cc2)c1	8379120	WPNFFKNCRRPIEE-UHFFFAOYSA-N	289.306	2.530	0	50	CFAA	
O=C1OCCN1c1ccc(-c2noc(-c3ccco3)n2)cc1	225591955	RBTSDCKDTQWURT-UHFFFAOYSA-N	297.270	2.953	0	50	CFAA	
CSc1nnc([C@H]2CCCN2C(=O)OC(C)(C)C)o1	531960	HEOGZQYGRHKFOS-MRVPVSSYSA-N	285.369	2.864	0	50	CFAA	
Cc1cc(N2CCOCC2)ccc1Br	114629438	VYOUNZXSEMFEBK-UHFFFAOYSA-N	256.143	2.594	0	50	CFAA	
COC(=O)c1ccc(CNCCc2ccccc2OC)cc1	118561950	INKIYXTWZHJNAH-UHFFFAOYSA-N	299.370	2.814	0	50	CFAA	
Cc1cc(N(C)Cc2ncc[nH]2)nc(-c2ccccc2)n1	65499578	IFBBZVRQUMUZBB-UHFFFAOYSA-N	279.347	2.812	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)c1cccs1	67772813	NXQCGAJCRHTCAC-UHFFFAOYSA-N	277.393	2.793	0	50	CFAA	
Cc1ccc([C@H]2CC(=O)Nc3[nH]nc(C)c32)cc1C	67614283	IAKPYUZEFYBGBU-GFCCVEGCSA-N	255.321	2.809	0	50	CFAA	
CC(C)Cc1ccc([C@H](C)C(=O)Nc2ncnn2C)cc1	119760170	IRNQKHTTZNPNAV-LBPRGKRZSA-N	286.379	2.756	0	50	CFAA	
c1cc(CN2C[C@@H]3CNC[C@@H]3C2)cc(OC2CCCC2)c1	215260130	HOECEAQWXBKLLJ-IYBDPMFKSA-N	286.419	2.659	0	50	CFAA	
CC1(NC(=O)c2cc(F)cc3nc(S)[nH]c23)CCC1	125890139	YECQVCALQOCUEB-UHFFFAOYSA-N	279.340	2.663	0	50	CFAA	
CCCC(=O)Nc1ccc(F)cc1Cn1ccsc1=O	328594618	ZMCYSSKYGBIQAX-UHFFFAOYSA-N	294.351	2.836	0	50	CFAA	
CC(C)[C@@H](NCc1cc(F)cc(F)c1)c1ncon1	328594990	HWVZMGLKXXBVJW-GFCCVEGCSA-N	267.279	2.835	0	50	CFAA	
O=C(CCCc1ccccc1)N1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1	71749740	SXZRBVPQBQQKPI-ZYGGUILKSA-N	285.387	2.645	0	50	CFAA	
C[C@H](c1ccncc1)N1CCC(NC(=O)C2CC=CC2)CC1	155383584	MVYGBWDWATWZAA-CQSZACIVSA-N	299.418	2.689	0	50	CFAA	
O=S1(=O)CC[C@H](CCc2cccc3cc[nH]c23)C1	77386540	ASUFPHFJEIVBJZ-NSHDSACASA-N	263.362	2.535	0	50	CFAA	
COc1ccccc1[C@@H](C)NC(=O)C[C@@H]1CCCC[C@H]1O	242302237	YQRFJVIJHOVEOJ-VNHYZAJKSA-N	291.391	2.814	0	50	CFAA	
Cc1c(C(=O)N2CCSCC2)[nH]c2c(F)cccc12	216449123	WRLSHFNRMKHUAN-UHFFFAOYSA-N	278.352	2.804	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@H]1CC[C@@H](N)C1	262622576	JHDPNAAEIZHWGS-SLBVQIDZSA-N	272.392	2.518	0	50	CFAA	
O=C(O)C(F)(F)c1ccccc1OC(F)(F)F	38537395	JIKMKBRSFLYDPZ-UHFFFAOYSA-N	256.126	2.762	0	50	CFAA	in-vitro
Cc1cc(C)n([C@@H]2CCN(Cc3ccccc3C(=O)O)C2)n1	214968721	IWEBMZHFXMLCBW-OAHLLOKOSA-N	299.374	2.645	0	50	CFAA	
Cc1cc(F)cc(C(=O)N[C@@](C)(CC(=O)O)C(C)C)c1	262928443	JWQJBLQUSFETKV-HNNXBMFYSA-N	281.327	2.753	0	50	CFAA	
COC1(C(=O)N[C@H](C)c2ccc(Br)cc2)CC1	606444281	RPDUHWJQBMIYDR-SECBINFHSA-N	298.180	2.805	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](c2nccn2C)C(C)C)c(F)c1	223956796	ZURRSAAQKVHXPZ-CQSZACIVSA-N	289.354	2.995	0	50	CFAA	
C1=CCC(c2nc(C3CCOCC3)nn2-c2cccnc2)C1	97532122	VGXYUTALIHQAHC-UHFFFAOYSA-N	296.374	2.990	0	50	CFAA	
O=C(NCCc1ccco1)c1ccc(-c2cc[nH]n2)cc1	97360059	USHDLJOZDWFLCN-UHFFFAOYSA-N	281.315	2.642	0	50	CFAA	
Cc1ccc(C(C)(C)C(=O)N2CC[C@](C)(C(=O)O)C2)cc1	237632092	WDIPYIDUCDMBKB-KRWDZBQOSA-N	289.375	2.596	0	50	CFAA	
COc1cc(-c2nc([C@H]3CCOC3)no2)nc2ccccc12	96141138	WEMRHXNBPDLKED-JTQLQIEISA-N	297.314	2.797	0	50	CFAA	
Cc1nnc(NCCN2CCC[C@@H](c3ccccc3)C2)o1	92106974	IRLTYNLBEDQAIC-OAHLLOKOSA-N	286.379	2.670	0	50	CFAA	
c1ccc2c(c1)CON(c1ncnc3c1ncn3C1CC1)C2	292689402	JFADWCDSFMGKAY-UHFFFAOYSA-N	293.330	2.613	0	50	CFAA	
NC(=O)c1cncc(CCCCOCc2ccccc2)c1	91708180	SJZNTHNBRKVZIP-UHFFFAOYSA-N	284.359	2.720	0	50	CFAA	
O=C([C@H]1C[C@H]1C1CC1)n1ccc(=NCC(F)(F)F)cc1	162848571	AEKFJCOEBWRVHR-RYUDHWBXSA-N	284.281	2.637	0	50	CFAA	
Cc1cn2c(C(=O)N3CCC(F)(F)CC3)csc2n1	244708074	KNAMCGQVDLNPPT-UHFFFAOYSA-N	285.319	2.576	0	50	CFAA	
COc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C)cc1C	247944851	WDDAKVWJJVGPSO-GDBMZVCRSA-N	274.408	2.672	0	50	CFAA	
CCc1nsc(NCC[C@@H]2C(=O)Nc3ccccc32)n1	180965182	URWPGHPLSWBCNF-JTQLQIEISA-N	288.376	2.638	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc(CC2CC2)n1	299750502	NPHYEDCXVZCXAK-JQWIXIFHSA-N	250.342	2.941	0	50	CFAA	
CCCCS(=O)(=O)N[C@H](CC(C)C)c1cccnc1	534633528	NOFYXBJJVGLVNQ-CQSZACIVSA-N	284.425	2.888	0	50	CFAA	
COc1ccc(NC(=S)NCC(C)C)c(OC)c1	305086	KZVZCILVTZCVQU-UHFFFAOYSA-N	268.382	2.646	0	50	CFAA	
c1ccc([C@@H](CNC2CCOCC2)N2CCCCC2)cc1	584891586	PVQSNACZAKJETN-GOSISDBHSA-N	288.435	2.982	0	50	CFAA	
Fc1ccccc1[C@@H](CNC1CCOCC1)N1CCCC1	584902009	ZFZWESKGHWFWSL-QGZVFWFLSA-N	292.398	2.731	0	50	CFAA	
O=C(NC1(Cc2ccccc2)CC1)N1CCC(F)CC1	584897938	YIOPSQLJNXONGZ-UHFFFAOYSA-N	276.355	2.905	0	50	CFAA	
c1ccc2c(c1)CCC21CCN(Cc2ncc[nH]2)CC1	670428824	GCSNFZPFRZVXFN-UHFFFAOYSA-N	267.376	2.890	0	50	CFAA	
COc1cccc(C)c1C(=O)N(C)CC(F)(F)F	952862886	RHJZRPYNJLPUKZ-UHFFFAOYSA-N	261.243	2.638	0	50	CFAA	
CC(C)c1nnc(CCc2nc(-c3ccco3)no2)o1	272830703	LXQTUERJHODDBI-UHFFFAOYSA-N	274.280	2.621	0	50	CFAA	
CCO[C@@H](CCNC(=O)N1CC=CC1)C1CCCC1	630092235	CNPKLNHZBWGTAW-AWEZNQCLSA-N	266.385	2.553	0	50	CFAA	
CCn1nccc1[C@@H]1OCC[C@H]1CNCc1ccc(C)o1	275580169	OZNUTZYPVNFPIP-XJKSGUPXSA-N	289.379	2.672	0	50	CFAA	
CN(C)CCc1ccc(-c2cccc3c2NC(=O)C3)cc1	630496480	GBQPNVXXWIFGGP-UHFFFAOYSA-N	280.371	2.952	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cnccc2N2CCCC2)o1	170011841	MZFJLHBRWJNOER-UHFFFAOYSA-N	286.335	2.539	0	50	CFAA	
CC(C)[C@@H]1CCCN(C(=O)CCc2c[nH]cn2)CC1	189389211	BWQRHACSCBXOKG-CYBMUJFWSA-N	263.385	2.627	0	50	CFAA	
CC[C@H](C(=O)N[C@H](CO)C(C)(C)C)c1ccc(OC)cc1	192584238	VHANICGPNRUUNP-LSDHHAIUSA-N	293.407	2.712	0	50	CFAA	
C[C@H]1CCN(c2nccc(N3CCCC(C)(C)C3)n2)C1	656115251	WVYVUYKXLQQLLA-ZDUSSCGKSA-N	274.412	2.949	0	50	CFAA	
Cc1occc1CN(C)S(=O)(=O)[C@@H]1C[C@@H]2CCC[C@@H]21	1615605327	KJAXRHFNBGZFGH-FPMFFAJLSA-N	283.393	2.538	0	50	CFAA	
CCc1ccccc1CN1C[C@H](Cc2ccncc2)[C@@H](O)C1	1616068574	DQXYNOOFVQQSJZ-OALUTQOASA-N	296.414	2.679	0	50	CFAA	
CN1CCC(NCCc2cccc(Cl)c2)CC1	757578	QREDUTUHUHXYAO-UHFFFAOYSA-N	252.789	2.566	0	50	CFAA	
Cc1cccnc1NC(=O)/C=C/c1ccc2c(c1)OCO2	374159	GCWIBWLLOHLHLN-FNORWQNLSA-N	282.299	2.771	0	50	CFAA	
Cc1ccc(F)c(CNc2nnc3n2CCCC3)c1	159137518	VDRXYKJFKALHGQ-UHFFFAOYSA-N	260.316	2.674	0	50	CFAA	
CC[C@H](C)Sc1nc(O)c([C@@H](C)CC)c(=O)[nH]1	5072917	QTZSDMJQYWXVQF-YUMQZZPRSA-N	256.371	2.880	0	50	CFAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)C2CC2)c1	12404128	KLOLICDGPNNRJS-JTQLQIEISA-N	260.337	2.563	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCN(C)CC1	19359106	VTTVSXRLXLDZGK-UHFFFAOYSA-N	270.376	2.596	0	50	CFAA	
C/C=C/C=C/C(=O)N1C(=O)OC[C@@H]1c1ccccc1	5494775	FVUHVPGAWJBUKP-DFKRXKQASA-N	257.289	2.839	0	50	CFAA	
CC[C@]12COC(=O)N1CCN(c1nccc3ccccc13)C2	1857698142	FNFRHIRVVLUYAE-KRWDZBQOSA-N	297.358	2.656	0	50	CFAA	
CC[C@@H]1CCc2sc(C(=O)N3CCOCC3)cc2C1	13329648	BVBVQFBKCJBYHQ-LLVKDONJSA-N	279.405	2.735	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)cc1F	346408055	LWWFTKBWCWJJME-XTWPYSKKSA-N	277.339	2.879	0	50	CFAA	
CC1=[N+](CCCCS(=O)(=O)O)c2ccccc2C1(C)C	17043708	XTNXDHCAMPMVRG-UHFFFAOYSA-O	296.412	2.751	0	50	CFAA	in-vitro
Cc1ccc2cc(C(=O)N3CCC[C@]3(C)C(=O)O)ccc2n1	902114015	VPFFQJIJCMFQBD-QGZVFWFLSA-N	298.342	2.623	0	50	CFAA	
CNC(=O)c1ccc(NCC2Cc3ccccc3C2)cc1	811501118	FFZUCPVKHLIVIE-UHFFFAOYSA-N	280.371	2.873	0	50	CFAA	
O[C@@H]1Cc2ccccc2[C@@H]1N[C@H]1CCOC2(CCCC2)C1	872031551	QPPQCUYDGINZAO-UAGQMJEPSA-N	287.403	2.726	0	50	CFAA	
Cc1noc(C)c1-c1cn(CCc2ccc(F)cc2)nn1	1875282030	KFJPCTSOQHVGBT-UHFFFAOYSA-N	286.310	2.932	0	50	CFAA	
Cc1ccc(CCC(=O)NC[C@H](O)CCC2CC2)c(C)c1	1875299132	AFQWYQUPWPXBED-QGZVFWFLSA-N	289.419	2.903	0	50	CFAA	
COc1ncc(-c2cnn(-c3ccccn3)c2)cc1C	1875317952	HLZPAEKFZOJWSA-UHFFFAOYSA-N	266.304	2.646	0	50	CFAA	
C=CC(=O)N(C)c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)cc1	1875373779	OOSWSSDLPXLQGY-GASCZTMLSA-N	298.386	2.708	0	50	CFAA	
C[C@H](CC[C@@H]1CC1(Cl)Cl)NCCn1ccnc1	888098210	DIQDWIMYXSMTPD-GHMZBOCLSA-N	276.211	2.835	0	50	CFAA	
O=C(O)c1ccc2nc(Br)sc2c1	40435012	ICKXPLAJDFRFME-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	in-vitro
Cc1nnc(CN2CCCN(c3ccccc3)CC2)s1	271382532	DPSQJPNGXKWSEK-UHFFFAOYSA-N	288.420	2.559	0	50	CFAA	
C[C@@H](NCc1n[nH]cc1Br)C(C)(C)C(F)F	657887655	DWAIATQMTJKHAQ-ZCFIWIBFSA-N	296.159	2.942	0	50	CFAA	
Cc1csc(CN(C)CCOc2ccccc2)n1	65384396	CAMJXJIQLUUNJS-UHFFFAOYSA-N	262.378	2.962	0	50	CFAA	
COc1cc(SC)ccc1C(=O)Nc1cc(C)on1	116311	SSXXUJGQQSRZML-UHFFFAOYSA-N	278.333	2.966	0	50	CFAA	
COc1cccc(-c2cc(C(=O)Nc3cccnc3)no2)c1	423701	IGSQNTKIWGTFSG-UHFFFAOYSA-N	295.298	2.998	0	50	CFAA	
COc1ccc([C@@H]2OC(=O)C(C)(C)C(=O)[C@@H]2C)cc1OC	455760	GDQCLACIKOHDKV-NOZJJQNGSA-N	292.331	2.533	0	50	CFAA	biogenic
c1ccc(CSc2n[n+]3cccnc3s2)cc1	523317	SZUAMTPVPZLRQC-UHFFFAOYSA-N	260.367	2.569	0	50	CFAA	
COC(=O)COc1ccc(NC(=O)c2ccccc2C)cc1	619188	HIXYFMCYKOLQKC-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@@]3(CCN=N3)C2=O)cc1Cl	4423152	LNXMHOJNMIPMGN-ZDUSSCGKSA-N	277.711	2.506	0	50	CFAA	
CCCc1nnc(SCC(=O)Nc2ccc(F)cc2)o1	4512960	ILCSFZXWNGGHKA-UHFFFAOYSA-N	295.339	2.892	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2cc(C)ccc2F)cc1	6328433	CLXVQYBWIXLVGP-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
COc1ccccc1-c1coc2cc(O)cc(O)c2c1=O	6556138	DCUDWBFIVIMNPA-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic
CCC[C@@H](C)NS(=O)(=O)c1ccc(C)cc1C	6727021	MGZRBVVVYJYRQL-GFCCVEGCSA-N	255.383	2.770	0	50	CFAA	
COc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1	6746869	VHUCAYNSONSRIS-UHFFFAOYSA-N	285.299	2.954	0	50	CFAA	
Cc1cc(OC(C)(C)C(=O)N2CCOCC2)ccc1Cl	6825950	HNLHCZXQVDKFMN-UHFFFAOYSA-N	297.782	2.665	0	50	CFAA	
CC(C)[C@@H](C)n1nccc1NC(=O)Cc1ccccn1	55211927	IMJVSSMAQGCKJW-GFCCVEGCSA-N	272.352	2.676	0	50	CFAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)C1CC1	8160641	GCNUTVSLBJKYAQ-AWEZNQCLSA-N	261.321	2.593	0	50	CFAA	
Cc1cc(C)nc(N[C@@H](CO)Cc2ccc(Cl)cc2)n1	65372034	RDOLQOUKVYMRCJ-CQSZACIVSA-N	291.782	2.762	0	50	CFAA	
Cc1noc(-c2cnc(-c3ccc4c(c3)OCO4)s2)n1	349768934	CCUKONMSRWYFAL-UHFFFAOYSA-N	287.300	2.897	0	50	CFAA	
Cc1ccc([C@@H](CNC(=O)c2cc[nH]c2C)N(C)C)cc1	175876056	VHIONLQCSOMSTN-MRXNPFEDSA-N	285.391	2.664	0	50	CFAA	
CCC(CC)n1ncc(C)c1NC(=O)CSC	65526668	HDSBVHYLDQWBSG-UHFFFAOYSA-N	255.387	2.854	0	50	CFAA	
CC1=NN(C(=O)c2csc(C)c2)[C@@](O)(C(F)(F)F)C1	373561	JNHAKFROIIHHHS-JTQLQIEISA-N	292.282	2.529	0	50	CFAA	
O=C(O)c1cccc2c1C(=O)[C@@H](CCc1ccccc1)N2	1304627	CZZJCDZWGMKQFB-CQSZACIVSA-N	281.311	2.994	0	50	CFAA	
COCc1nc2n(n1)CCC[C@H]2N[C@@H]1C[C@@H](C)C[C@@H](C)C1	252486519	KOTGXINIQKHREC-ZOBORPQBSA-N	292.427	2.674	0	50	CFAA	
Cc1ncsc1CNC[C@H]1CCO[C@@H]1C(C)C	328636840	VRQTWMDIRWYWAN-DGCLKSJQSA-N	254.399	2.602	0	50	CFAA	
Cc1occc1-c1nnc(SCc2cnns2)o1	253426208	QCPWPHLGRGMIPL-UHFFFAOYSA-N	280.334	2.782	0	50	CFAA	
O=C(O)CN1CCC[C@H](CCc2ccc(F)c(F)c2)C1	71754665	YJSXECOWDMFIQR-GFCCVEGCSA-N	283.318	2.694	0	50	CFAA	
CC(=O)c1c(C)oc2ncn(Cc3ccccc3)c(=O)c12	32593663	FQKSKQKJSJOKBY-UHFFFAOYSA-N	282.299	2.549	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(=O)OC[C@@H]1c1ccccc1	38339152	CZACTLXFENUALF-GFCCVEGCSA-N	277.320	2.522	0	50	CFAA	
COc1ccnc(C(=O)N[C@H](C)c2nc(C)sc2C)c1	219505870	POYMKEBVUXACDR-MRVPVSSYSA-N	291.376	2.655	0	50	CFAA	
Cc1noc(C)c1NC(=O)N1CCC(OCC2CC2)CC1	333743760	RSRFWHLZWRESQQ-UHFFFAOYSA-N	293.367	2.714	0	50	CFAA	
Cc1ccc(-c2ccnc(NCC[C@H]3CCOC3)n2)c(C)n1	71762300	ACLPRANQCGSIKH-AWEZNQCLSA-N	298.390	2.994	0	50	CFAA	
CC1(C)O[C@H]2CCC34CC(=O)CC3(CC[C@H]2O1)CC(=O)C4	43762761	RTCCYASHLDQZSD-CBHXASLJSA-N	292.375	2.779	0	50	CFAA	
CSc1cccc(NC(=O)N2C[C@@H]3CC[C@H](C2)[C@H]3N)c1	426734286	KUDOVXCDTKZRBS-GNXNZQSNSA-N	291.420	2.610	0	50	CFAA	
COCc1cc(NCc2nc3c(C)cccc3o2)ncn1	95378165	TWOWPRBDTYTNLY-UHFFFAOYSA-N	284.319	2.685	0	50	CFAA	
Cc1nn(CCC(N)=O)c(C)c1-c1ccc(F)c(Cl)c1	96150827	DDARHUYCFFRTDS-UHFFFAOYSA-N	295.745	2.835	0	50	CFAA	
CNc1cc(C)nc(C[C@H]2COc3c(cccc3OC)C2)n1	95369761	DTDNVXPUJORDGW-LBPRGKRZSA-N	299.374	2.629	0	50	CFAA	
Cc1cc(Cl)cc(I)c1C(=O)O	95910976	DRYFFNYQTYAJIE-UHFFFAOYSA-N	296.491	2.951	0	50	CFAA	
CSCCCNC(=O)c1[nH]nc(-c2ccccc2)c1C	97766197	SEOJIMSMTCRAEP-UHFFFAOYSA-N	289.404	2.868	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CC[C@H](CN)C3)oc12	178588799	SHLMNLGHALDCHM-CYBMUJFWSA-N	286.375	2.779	0	50	CFAA	
CCSc1cccc(-c2cnc3c(C(N)=O)cnn3c2)c1	96136758	KRMWGQJEBPNLCL-UHFFFAOYSA-N	298.371	2.607	0	50	CFAA	
C[C@@H](c1cccc(-c2cc(N)ncn2)c1)N1CCCC1	97288871	FGEOACYCMYCCEL-LBPRGKRZSA-N	268.364	2.883	0	50	CFAA	
COCC1(C(=O)NCCSCc2ccccc2)CCC1	97334325	YAAAWTXLEULWKY-UHFFFAOYSA-N	293.432	2.853	0	50	CFAA	
Cc1cc(C)n(CCCN(C)Cc2n[nH]c(C)c2Cl)n1	97743504	OCTYLGSVUWYGEV-UHFFFAOYSA-N	295.818	2.707	0	50	CFAA	
CC(C)(C)OC(=O)N1CCOc2cc(C(=O)O)ccc2C1	238102152	HWPWJFUAHCTERA-UHFFFAOYSA-N	293.319	2.514	0	50	CFAA	
CCCN(C)C(=O)Nc1cccc(-c2nncn2C)c1C	96166855	APJHFWKKXIJLJN-UHFFFAOYSA-N	287.367	2.664	0	50	CFAA	
CC(=O)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12	142120612	XVTPXADAAYTQKH-UHFFFAOYSA-N	284.359	2.578	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1CC[C@@H](N2CCCC2)C1	246984520	MAZDZRYBPOFSBI-BPQIPLTHSA-N	298.430	2.795	0	50	CFAA	
Cc1nnc(CN2C[C@@H](c3ccc(F)cc3)C[C@H]2C)o1	245316823	KRXPEHWZHYLIAU-MFKMUULPSA-N	275.327	2.895	0	50	CFAA	
Cc1ncc(C(=O)NCc2nnc(C(C)(C)C)s2)s1	268317386	YSAYWVAMNHFLSW-UHFFFAOYSA-N	296.421	2.531	0	50	CFAA	
C[C@H](C(=O)O)[C@@H](C)NC(=O)CCc1cc(Cl)cs1	263420794	IUKVJSLBXZHCGO-JGVFFNPUSA-N	289.784	2.560	0	50	CFAA	
CCc1ccc(C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)s1	709942757	UATCVNBKFOYCSW-MGCOHNPYSA-N	281.377	2.684	0	50	CFAA	
C[C@H](NC(=O)CCCN1CCCCC1=O)C1CCCCC1	828038031	CZBZQCJVFLEFHG-AWEZNQCLSA-N	294.439	2.864	0	50	CFAA	
CCCc1ncncc1-c1n[nH]c(C[C@@H](C)CC)n1	823018924	DFEKIVCDHRZLNK-JTQLQIEISA-N	259.357	2.803	0	50	CFAA	
Clc1cccc(OC2CN(C[C@H]3CCCOC3)C2)c1	670439068	HLJQXIVDUQPXHC-GFCCVEGCSA-N	281.783	2.830	0	50	CFAA	
Cc1nc([C@H]2CCCN2C(=O)[C@@H]2CCCS2)[nH]c1C	1413576649	XNSUVZHBTSGSIY-NEPJUHHUSA-N	279.409	2.586	0	50	CFAA	
COC[C@@H](C)N(Cc1cccc(F)c1)Cc1[nH]cnc1C	952984395	UTSPMNRQBVBYCU-GFCCVEGCSA-N	291.370	2.894	0	50	CFAA	
Cc1cc2cc(NC(=O)[C@H](C)Cn3cncn3)ccc2o1	952974059	IACMPSILHNMWLL-SNVBAGLBSA-N	284.319	2.608	0	50	CFAA	
CSc1ccc(NC(=O)NC[C@]2(C)CCN(C)C2)cc1	952973387	LEMWNNDGKLWBGA-HNNXBMFYSA-N	293.436	2.872	0	50	CFAA	
CC(C)(C)OC(=O)[C@H]1CCCN1Cc1ccco1	85220957	BZAHVCDWMCRJIM-GFCCVEGCSA-N	251.326	2.586	0	50	CFAA	in-vitro
Cc1csc2nc(Cc3c[nH]c4ncccc34)[nH]c(=O)c12	165055326	IDDNPFILCTUATL-UHFFFAOYSA-N	296.355	2.760	0	50	CFAA	
C[Si](C)(C)CCCc1c(O)nc2n(c1=O)CCCS2	169794905	YHMLTOACFZGCRT-UHFFFAOYSA-N	298.484	2.716	0	50	CFAA	
CC[C@@H]1OCCC[C@H]1C(=O)N(C)Cc1ccoc1C	277185299	HIDHSHPBPDWKNH-KGLIPLIRSA-N	265.353	2.752	0	50	CFAA	
CC[C@H](C)[C@@H](NC(=O)Cc1cccnc1)C(F)(F)F	277699829	MPOJFKSEHNOSDZ-JOYOIKCWSA-N	274.286	2.717	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NC(=O)Cc1cccnc1)[C@H](C)C2	170071919	AMAOCMHLDQGVQC-FZKQIMNGSA-N	280.371	2.982	0	50	CFAA	
C[C@@H](N[C@@H]1CCCC[C@H]1O)c1nc2ccccc2n1C	186802466	WMUBRZZYGSIJCT-UXIGCNINSA-N	273.380	2.527	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)c2cc(O)nc(C3CC3)n2)C1	579020369	BOJRICLELFJEON-INIZCTEOSA-N	289.379	2.712	0	50	CFAA	
Cc1nc(C)c([C@H](C)N(C)CC2(C(=O)O)CC2)s1	580084035	KMIZSGRIHQFDCQ-VIFPVBQESA-N	268.382	2.618	0	50	CFAA	
Cn1ncc(NC(=O)c2ccoc2C2CC2)c1Cl	585125649	ADKPGUJXZZWOAB-UHFFFAOYSA-N	265.700	2.796	0	50	CFAA	
CC1=C(C)C[C@@H]([C@H](C)NCC2(O)CCOCC2)CC1	585117728	VBAWKTMQLHFMAY-GJZGRUSLSA-N	267.413	2.643	0	50	CFAA	
Cc1cnc(C2CCN(c3nc(C(=O)O)co3)CC2)s1	564800887	OQPTXHACPBKYFF-UHFFFAOYSA-N	293.348	2.522	0	50	CFAA	
COc1ccc2c(NC(=O)Cc3ccsc3)n[nH]c2c1	194780005	PJQYACAZADZORX-UHFFFAOYSA-N	287.344	2.814	0	50	CFAA	
CC[C@](C)(OC)C(=O)NCc1cccc(-c2ccccn2)n1	1615587232	YPJLIKWALNRCLA-KRWDZBQOSA-N	299.374	2.575	0	50	CFAA	
CC(C)[C@H]1CN(c2cc(O)ncn2)C[C@@H](c2ccccc2)O1	1529181889	XXUNOFIGRODKIP-CABCVRRESA-N	299.374	2.785	0	50	CFAA	
Cc1nc2ccccc2n1CCc1noc(C(F)(F)F)n1	1772491147	PZRGTDNIGQIPCX-UHFFFAOYSA-N	296.252	2.989	0	50	CFAA	
CCN(CC)C(=O)[C@@H](C)Oc1ccccc1Cl	13709574	PCBOQYPHVWTDJW-SNVBAGLBSA-N	255.745	2.976	0	50	CFAA	
CCc1nnc(NC(=O)c2ccc(C)s2)s1	15963493	WDTDOIIHKUZEJS-UHFFFAOYSA-N	253.352	2.723	0	50	CFAA	
CC(C)(C)OC(=O)N(CCCO)C1CCCCC1	16697185	CYUODDDPZDWKFV-UHFFFAOYSA-N	257.374	2.939	0	50	CFAA	
c1cc(-c2nnc3ccccn23)cc(-n2cccn2)c1	19147493	DXHCFTHNXTZNPH-UHFFFAOYSA-N	261.288	2.582	0	50	CFAA	
O=[P@](O)(CCc1ccccc1)CN1CCCCC1	19730923	UWZURNIPQWXAJR-UHFFFAOYSA-N	267.309	2.943	0	50	CFAA	
Clc1ccc2c(c1)C[C@@H](c1nc([C@@H]3CCOC3)no1)O2	329689535	CPSMICFTMZFRBU-PELKAZGASA-N	292.722	2.903	0	50	CFAA	
CC(C)c1cc(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)no1	123648905	SAAMTQWHTJFLHB-BXUZGUMPSA-N	280.368	2.589	0	50	CFAA	
O=C(Nc1ccc(F)cn1)N1CC(C2CCCC2)C1	334499344	LCYJOLUGXMLDPI-UHFFFAOYSA-N	263.316	2.875	0	50	CFAA	
CN(Cc1cnc(C(C)(C)C)nc1)[C@H]1CCCC[C@@H]1O	342795639	GXGMUQZQXNEFGB-KBPBESRZSA-N	277.412	2.509	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]([C@@H](C)N)C2)c(Cl)cc1F	156241052	HEOOCKGNQHMBRO-MNOVXSKESA-N	298.789	2.987	0	50	CFAA	
Cc1nccc2c(NC(=O)C[C@H]3CCCC(=O)N3)cccc12	906156055	GMQQYJJQQJNQKZ-GFCCVEGCSA-N	297.358	2.541	0	50	CFAA	
Cn1ncc(C2CCC2)c1C(=O)Nc1cccc2nccn12	857589829	LNDYQXNPDVPCNH-UHFFFAOYSA-N	295.346	2.588	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@H]2c2nccs2)on1	1875261378	OWLCMSOJMZUPCR-VIFPVBQESA-N	278.337	2.809	0	50	CFAA	
CCc1ccc2cc(C(=O)N3C[C@H](O)CC[C@H]3C)[nH]c2c1	1875262695	IUSNCJOINNJNQD-BXUZGUMPSA-N	286.375	2.716	0	50	CFAA	
Cc1noc(C)c1CN1CCCC[C@H]1c1cncnc1	1875311872	CRRLCXOQADRYOQ-HNNXBMFYSA-N	272.352	2.809	0	50	CFAA	
Cc1occc1C(=O)Nc1cc(C(F)(F)F)n(C)n1	1775999255	DJLZPCATGLXZDP-UHFFFAOYSA-N	273.214	2.593	0	50	CFAA	
COc1c(C)cccc1C(=O)NCc1ccc2c(c1)OCO2	51292	HDEFMCYJYKKYRS-UHFFFAOYSA-N	299.326	2.662	0	50	CFAA	
O=C(Nc1n[nH]cc1-c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1O2	889872013	MVEJYXPNSJGPRQ-BZPMIXESSA-N	283.331	2.583	0	50	CFAA	
COc1ccc(NC(=O)COc2ccccc2OC)cc1	39140	BDKMQEFKBJWDOZ-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
CC(C)CC(=O)N1C[C@@H](C)N(C(=O)CC(C)C)C[C@H]1C	475075	FPTPOORYGGKFSS-ZIAGYGMSSA-N	282.428	2.526	0	50	CFAA	
CN(C)C(=S)NC(=O)C(c1ccccc1)c1ccccc1	621540	QGBNUFGAZKUANR-UHFFFAOYSA-N	298.411	2.781	0	50	CFAA	
CC(C)=CCC[C@H](C)CCN(C[C@@H](C)O)C[C@@H](C)O	2497401	HIJOMHQVKSILEM-ARFHVFGLSA-N	271.445	2.823	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NCc2ccccc2C)cc1C	2812111	DOVIOPGCRIPOCQ-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
COc1ccc(C(=O)O)cc1CNC1CCCCC1	4237616	MTBLFTQWXGNJRU-UHFFFAOYSA-N	263.337	2.816	0	50	CFAA	
COC(=O)c1ccsc1NC(=O)c1cccc(OC)c1	4275674	ZNGUJDQGXDYKMP-UHFFFAOYSA-N	291.328	2.796	0	50	CFAA	
CCC(=O)Nc1ccccc1C(=O)Nc1ccccn1	6686552	OZZCAQRFCLRFJS-UHFFFAOYSA-N	269.304	2.682	0	50	CFAA	
Cc1ccccc1NC(=O)N1CCN(Cc2ccco2)CC1	6741232	BRZXHDNTAKJZHW-UHFFFAOYSA-N	299.374	2.938	0	50	CFAA	
COc1ccc(CNC(=O)c2ccc(C)o2)cc1OC	6935869	MVPFIJMQZVIDJK-UHFFFAOYSA-N	275.304	2.535	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2ccccc2F)c1	8289188	JLGZTFYVIUKWBX-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
CC(C)OCC(C)(C)NC(=O)NCc1ccccc1F	413048574	WVYRFUTUNSZOPG-UHFFFAOYSA-N	282.359	2.829	0	50	CFAA	
CC(C)(C)NC(=O)Nc1cccn(Cc2ccccc2)c1=O	225468548	DJNSQRDMCWIUPH-UHFFFAOYSA-N	299.374	2.817	0	50	CFAA	
CCC[C@@H]1C=CCN1C(=O)CSc1nnc(C)s1	55132405	PDOJQFJGFVQJMW-SNVBAGLBSA-N	283.422	2.506	0	50	CFAA	
Cc1ccc(C[C@H]2CCCN2CCCC(=O)O)cc1	116402465	MYEQZGNUKIMKKK-OAHLLOKOSA-N	261.365	2.867	0	50	CFAA	
CCCCNC(=O)c1ccc(OC)c(Br)c1	10471939	KODYXNFHBPHHDX-UHFFFAOYSA-N	286.169	2.988	0	50	CFAA	
CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	253370739	VHMWKXQOFKEDCP-RFBLXINOSA-N	299.370	2.635	0	50	CFAA	
Cc1nn(-c2ccc([C@@H](C)O)cc2)c(C)c1CCC(=O)O	67788010	QLVYDBKHDKNFHU-GFCCVEGCSA-N	288.347	2.560	0	50	CFAA	
O=C(CSc1ccccn1)NCCc1ccccc1	332815	VPVWAUNZZFJNJW-UHFFFAOYSA-N	272.373	2.533	0	50	CFAA	
COC(=O)C1(CNC(=O)c2cc(C)ccc2C2CC2)CC1	424764493	BNHNOBRCCCPIKR-UHFFFAOYSA-N	287.359	2.555	0	50	CFAA	
CC(C)Oc1ccccc1NC(=O)NN1CCCC1	253424906	MGXRDQOXTADGPT-UHFFFAOYSA-N	263.341	2.606	0	50	CFAA	
CC(=O)O[C@H]1c2ccccc2C(=O)N1Cc1cccs1	4108826	OEFRFSURWRXFRO-HNNXBMFYSA-N	287.340	2.966	0	50	CFAA	
Cc1cn2nc(N3CC(C)(C)[C@H]3C(C)C)sc2n1	253432930	PYXZROFXUPUFSX-SNVBAGLBSA-N	264.398	2.970	0	50	CFAA	
CCN(Cc1ccccc1C(=O)O)C[C@H]1CCCCO1	215966641	UGHJYCXWKSBXIE-CQSZACIVSA-N	277.364	2.776	0	50	CFAA	
CC(C)(C)c1ncc(C(=O)N2CC3(CC3)C2)s1	334860293	WLXFLTGIIHCWSU-UHFFFAOYSA-N	250.367	2.677	0	50	CFAA	
O=C(c1ccccc1OC(F)(F)F)N1CC2(CC2)C1	335394127	YIPMKDUTTWQAMS-UHFFFAOYSA-N	271.238	2.821	0	50	CFAA	
Cc1cc(C(=O)N(Cc2ccccc2)[C@H](C)C(=O)O)co1	263084946	ZNDGGMCNEANCRE-GFCCVEGCSA-N	287.315	2.704	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N[C@]1(C)CC=CCC1	496138498	FCZOKSDSKIBVPL-MLGOLLRUSA-N	294.395	2.611	0	50	CFAA	
CN(C(=O)c1cc2ccccc2c(=O)n1C)C1CCCC1	285388016	JFLAHJUOZPYKOX-UHFFFAOYSA-N	284.359	2.553	0	50	CFAA	
CCCc1occc1C(=O)N[C@]1(C)CCCC[C@H]1C(=O)O	263527931	KXAVWKMTMLZFMI-BLLLJJGKSA-N	293.363	2.995	0	50	CFAA	
CC[C@@H](C(=O)O)N1CC[C@@H](Oc2ccccc2Cl)C1	263575213	ORMNBBVOPQWLNT-PWSUYJOCSA-N	283.755	2.656	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)c2cc(C(C)C)on2)C1	82126246	UAJAICIGZLZMEC-GFCCVEGCSA-N	280.368	2.687	0	50	CFAA	
Cc1nc(CN2C[C@@H](c3ccccc3)C(C)(C)C2)n[nH]1	426518313	LKWQDQZWHSGGKG-AWEZNQCLSA-N	270.380	2.739	0	50	CFAA	
CCC1(CNS(=O)(=O)c2cccc(COC)c2)CCC1	176796930	PZVDSOVQULHPEC-UHFFFAOYSA-N	297.420	2.692	0	50	CFAA	
Cc1cc(C)c2c(NC[C@@H]3CCCCN3C)ncnc2n1	95357972	SQODOFXJZWSWHG-ZDUSSCGKSA-N	285.395	2.538	0	50	CFAA	
COc1cc(Cl)c(C)cc1NC(=O)NC[C@@H]1CCCN1	97610154	IFXXJZFCZIDUOC-JTQLQIEISA-N	297.786	2.531	0	50	CFAA	
C[C@@H](Cc1cn(CC2CCNCC2)nn1)c1ccccc1	95368615	CTZGTTJDUQUPIH-AWEZNQCLSA-N	284.407	2.624	0	50	CFAA	
CNc1cc(C(=O)N[C@H](C)C2=CCCCC2)ccn1	96167098	JHCDTLIUOPJUKY-LLVKDONJSA-N	259.353	2.742	0	50	CFAA	
CCCc1nnc(N2CCC(CSC)CC2)o1	95377004	SMWNURHRBIDYNI-UHFFFAOYSA-N	255.387	2.602	0	50	CFAA	
CCCc1nc(-c2nc([C@H]3CCOC3)no2)cs1	96163604	ZCLRBECGTJZSEW-QMMMGPOBSA-N	265.338	2.650	0	50	CFAA	
CN(C)c1ccc(C[C@@H]2COc3ccccc3C2)cn1	92099651	FHEBGXBXUPRICZ-AWEZNQCLSA-N	268.360	2.941	0	50	CFAA	
CCC(=O)N1CCCC[C@@H]1C(=O)N1CCC[C@@H]2CCC[C@H]21	246696026	CEKXZBDCQDONDR-RRFJBIMHSA-N	292.423	2.569	0	50	CFAA	
Cc1nc(CCN(C)CCN(C)C2CCCC2)cs1	244724625	MXOIKXVIIJQIFP-UHFFFAOYSA-N	281.469	2.800	0	50	CFAA	
COC(=O)c1ccccc1-c1ccc(C(C)=O)cn1	390822276	UKUJUEAAVUFXKJ-UHFFFAOYSA-N	255.273	2.738	0	50	CFAA	
COCC1(CN[C@@H](C)CN2CCCCCC2)CCC1	824347303	VZXPODQFRSNNSR-HNNXBMFYSA-N	268.445	2.657	0	50	CFAA	
CCCn1nccc1C(=O)N[C@H](C)c1csc(C)n1	584899834	IOLBKNZNNBXQJN-SECBINFHSA-N	278.381	2.549	0	50	CFAA	
Cc1sc(-n2cccc2)nc1C(=O)NC(C)(C)C	888105574	TVXMLZUOYYTXDQ-UHFFFAOYSA-N	263.366	2.771	0	50	CFAA	
CC(C)(CCO)c1ccccc1OCc1ccon1	408518347	BTMASSPAQLQYQM-UHFFFAOYSA-N	261.321	2.914	0	50	CFAA	
CC(C)/N=c1\ccccn1C(=O)Cc1ccccc1F	201593381	CGYZIWYXORTRGO-OBGWFSINSA-N	272.323	2.819	0	50	CFAA	
Cc1cccnc1-c1noc(C2(O)CCCCC2)n1	275693295	IRYVPRIMHNJZKW-UHFFFAOYSA-N	259.309	2.592	0	50	CFAA	
CC(=O)c1ccc(N(C)Cc2ccc(O)cc2)nc1	170604956	HDHNEGJPZKGMCF-UHFFFAOYSA-N	256.305	2.626	0	50	CFAA	
O=C(OCc1cccc(F)c1)c1nnc(O)c2ccccc12	746380149	ZIAOMTBIAKEMLK-UHFFFAOYSA-N	298.273	2.832	0	50	CFAA	
CN(CCCc1ccc2c(c1)CCO2)C[C@H]1CCCO1	193237276	GACGVXJJNMGGLV-MRXNPFEDSA-N	275.392	2.665	0	50	CFAA	
COC(=O)c1c[nH]c2cc(NC(=O)N3CCCC3)ccc12	599844919	QHCYKJGOMQHDAP-UHFFFAOYSA-N	287.319	2.582	0	50	CFAA	
O=C(Nc1ccccc1Cl)c1cn(CC2CC2)nn1	566836874	VTLSFQMLSIKMBB-UHFFFAOYSA-N	276.727	2.594	0	50	CFAA	
CCOc1ccccc1CNc1ccc2c(c1)CCNC2=O	656776995	XJVRCAFKLHMMQU-UHFFFAOYSA-N	296.370	2.983	0	50	CFAA	
O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2F)o1	94554222	WWWKRPOOPVGEMK-UHFFFAOYSA-N	297.669	2.700	0	50	CFAA	
C[C@@H](c1cnn(C)c1)c1nc([C@@H](C)C2(C)CC2)no1	1616035087	QOHNMBJIYLQUMJ-VHSXEESVSA-N	260.341	2.859	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	101442399	MWBUDQFBEFLOSE-IMIFBBOLSA-N	273.332	2.680	0	50	CFAA	
CC(=O)N1CCC(N[C@H]2CCCc3ccccc32)CC1	214169	OMTMKINFKHOSIC-KRWDZBQOSA-N	272.392	2.665	0	50	CFAA	
COc1ccc(/C=C/C(=O)Nc2ccccn2)cc1	28319	HBSPUANUJWUJJO-JXMROGBWSA-N	254.289	2.742	0	50	CFAA	biogenic
CN(CC[C@@H]1CCCCO1)c1ncc(Cl)cn1	1506420667	JFAPYQQPYTUCRF-NSHDSACASA-N	255.749	2.525	0	50	CFAA	
CN(C(=O)c1cccc2cc[nH]c12)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529090949	LAFJXTRQEZTVEP-NMWPEEMBSA-N	298.386	2.789	0	50	CFAA	
CNC(=O)[C@H](C)n1ccnc1-c1ccccc1Cl	1875240566	BUPPESNKJJSWPN-VIFPVBQESA-N	263.728	2.511	0	50	CFAA	
Cc1csc(C(=O)N2CCC[C@H](CCN)C2)c1Cl	235957348	LEIGJFCFBLNFKB-SNVBAGLBSA-N	286.828	2.911	0	50	CFAA	
C[C@]1(CO)CCC[C@H]1Nc1nnc(C(F)(F)F)s1	154903462	XHEOLPRAQKZSON-HZGVNTEJSA-N	281.303	2.520	0	50	CFAA	
CC(C)c1csc(CN2CCC[C@H]2C2(O)CC2)n1	1772804532	QLQVUCRLZQDNLN-LBPRGKRZSA-N	266.410	2.756	0	50	CFAA	
NCCCCc1nnc(NC[C@@H]2CC23CCCCC3)o1	1772712945	WFWFGBDJAGBSRB-LBPRGKRZSA-N	278.400	2.733	0	50	CFAA	
C[C@H]1CN(CCOCCSc2ccccc2)C[C@@H](C)O1	13152761	PUAYDDVQOHDRIZ-GASCZTMLSA-N	295.448	2.905	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)N[C@H](C)CC)cc1	14837614	MMVRATFIHOHSON-LLVKDONJSA-N	262.353	2.954	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)N2CCCC[C@H]2C)c1	16625176	NCHXBTRWIOMXSS-LLVKDONJSA-N	260.337	2.660	0	50	CFAA	
O=C(Nc1cnoc1)[C@@H]1COc2ccc(Cl)cc2C1	623941902	LPSRCLZFVHYABT-VIFPVBQESA-N	278.695	2.518	0	50	CFAA	
COC(=O)CNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2	4197139	YMIFHWGGNONKNU-UHFFFAOYSA-N	293.407	2.662	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNCc1ccc([S@](C)=O)cc1	328629985	PIRCGGLIFIMQGL-KKVAFCGZSA-N	295.448	2.575	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1	336505257	WTVWKTNTQPBPHV-KBPBESRZSA-N	289.306	2.675	0	50	CFAA	
CC[C@@](C)(O)Cc1cn(-c2cccc3cnccc23)nn1	656436542	LQCPJGUQBQTREQ-MRXNPFEDSA-N	282.347	2.519	0	50	CFAA	
O=C(O)CN(Cc1ccc(F)cc1)C(=O)C1CCCCC1	263032373	VBOMKHYRJYYPDX-UHFFFAOYSA-N	293.338	2.819	0	50	CFAA	
Cc1cncc([C@@H]2CCCN2Cc2nncs2)c1	931566730	GDBOYQNRVLJVNR-LBPRGKRZSA-N	260.366	2.579	0	50	CFAA	
COc1cc(NC(=O)Cc2ccc(C)c(Cl)c2)nn1C	935454566	VJRRQSGSVMTKTJ-UHFFFAOYSA-N	293.754	2.572	0	50	CFAA	
Cc1cc(CNCc2ncoc2C)ncc1Br	1875284948	WTJCCNFBIHHKFK-UHFFFAOYSA-N	296.168	2.739	0	50	CFAA	
CC(C)C[N@@]1C[C@@H]1COc1ccc2ccn(C)c2c1	1875379913	ZLNUOPPITIGODA-KDOFPFPSSA-N	258.365	2.897	0	50	CFAA	
Cc1cn(CC(=O)N2CC[C@H]3C[C@@H]32)c2ccccc12	1875313816	VTYLLEKVUFIPEM-WFASDCNBSA-N	254.333	2.571	0	50	CFAA	
CN1C(=O)O[C@@](C)(CC(C)(C)c2ccccc2)[C@]1(C)O	1430467	FRRWRMYXMRPKQN-HOTGVXAUSA-N	277.364	2.904	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1ccc(F)cc1	29813	IFNVYLKEBCSIFO-UHFFFAOYSA-N	265.309	2.768	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1	102750	SQMSCBYSKMQSQQ-UHFFFAOYSA-N	259.261	2.709	0	50	CFAA	
NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl	167755	MXGYRNPXMHSZKJ-UHFFFAOYSA-N	269.679	2.519	0	50	CFAA	
Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	189362	RWIUBJDOESNTFZ-UHFFFAOYSA-N	267.737	2.755	0	50	CFAA	in-vitro
COc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	243754	XOEANOWTZYEGPB-QWRGUYRKSA-N	277.320	2.525	0	50	CFAA	
Cc1ccc(NC(=O)CSc2ncccn2)cc1C	469794	BFJSULBVSNZOJK-UHFFFAOYSA-N	273.361	2.824	0	50	CFAA	
O=C(C[C@@H](c1ccccc1)c1ccco1)N1CCOCC1	547991	GWAUUCSOPGRDKL-HNNXBMFYSA-N	285.343	2.660	0	50	CFAA	
COc1ccc(C=O)cc1Cn1cc(Br)cn1	2573203	ISRSQWIEFFNTDG-UHFFFAOYSA-N	295.136	2.515	0	50	CFAA	
c1coc(CNCCOc2ccc3c(c2)CCC3)c1	4841067	WDPSUPGVWLWWTB-UHFFFAOYSA-N	257.333	2.937	0	50	CFAA	
Cc1ccc(OCc2nnnn2-c2ccccc2)cc1	4993838	SLPOHMVMCZWHDR-UHFFFAOYSA-N	266.304	2.550	0	50	CFAA	
O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)cc1	6526596	LYFDCAROCUOBOP-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
Nc1ncnc(N[C@H]2CCCC[C@H]2n2cccn2)c1Cl	225480348	DRAZLDIVKQBZDY-VHSXEESVSA-N	292.774	2.505	0	50	CFAA	
CC[C@H](CO)N(Cc1ccccc1C)Cc1[nH]cnc1C	55412979	HJIPCIVFAUVIKE-MRXNPFEDSA-N	287.407	2.800	0	50	CFAA	
CCCCN(Cc1ccsc1)C(=O)c1cccc(=O)[nH]1	55401241	MJSYKJJYTBDJGK-UHFFFAOYSA-N	290.388	2.879	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCC2)cc1	237979137	VAFRVLNFCIOZNY-AWEZNQCLSA-N	273.332	2.790	0	50	CFAA	
CCCc1cc(C(=O)N(C)Cc2nc(C)no2)cs1	67851861	PGWDQUYFTPNXII-UHFFFAOYSA-N	279.365	2.664	0	50	CFAA	
O=C([C@@H]1CCCO1)N(Cc1ccsc1)c1cccnc1	171354721	YKVNWSICSBRPMQ-AWEZNQCLSA-N	288.372	2.855	0	50	CFAA	
COc1ccc(C(=O)Nc2ccccc2-n2ccnn2)cc1	123935714	ZPANJOSFVTYVEF-UHFFFAOYSA-N	294.314	2.528	0	50	CFAA	
O=c1c2ccsc2ncn1Cc1nc2ccccc2o1	31641188	LWVNTSBTGKVEIR-UHFFFAOYSA-N	283.312	2.648	0	50	CFAA	
CC1(C)C[C@@]1(CNC(=O)c1cn[nH]c1)c1ccccc1	215797898	RGOMROBTNKESSR-MRXNPFEDSA-N	269.348	2.507	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)c1cn(C)c2ccc(F)cc12	360218280	DDAFSIKOTODNBV-UHFFFAOYSA-N	286.310	2.910	0	50	CFAA	
O=C(NCC1CCN(Cc2cccs2)CC1)C1CCC1	38584327	ZIXZSAKBKLWTDM-UHFFFAOYSA-N	292.448	2.876	0	50	CFAA	
Fc1ccc(C[C@@H]2CCN(CCn3ccnc3)C2)cc1	131402303	QDRXATSKMKYXIS-HNNXBMFYSA-N	273.355	2.587	0	50	CFAA	
Cc1nn(C)c(C)c1C[C@H](C)c1nc(-c2ccncc2)no1	174847708	XHVKCHSCSCTPKR-JTQLQIEISA-N	297.362	2.828	0	50	CFAA	
Cc1c(C(=O)N[C@@H](CCN(C)C)c2ccccc2)ccn1C	426510875	QVQBINIHKVECBF-KRWDZBQOSA-N	299.418	2.756	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)c2cc(C(C)C)on2)C1	82126249	UAJAICIGZLZMEC-LBPRGKRZSA-N	280.368	2.687	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(=O)[C@H](Cc2ccccc2)C1	141600225	MPQKCJLNGYCGON-CYBMUJFWSA-N	275.348	2.665	0	50	CFAA	
Cc1ccccc1C1CCN(C(=O)c2ccnnc2)CC1	178985785	RSJSDJZJPWMBKT-UHFFFAOYSA-N	281.359	2.805	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(CCCCC(=O)O)C1	91269730	LHQNRWLOOLUFMN-QGZVFWFLSA-N	289.375	2.822	0	50	CFAA	
CSCc1noc(-c2cc(-c3ccc(C)o3)n[nH]2)n1	96165946	AAJNGTPUNZXHJM-UHFFFAOYSA-N	276.321	2.891	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@H]1N	91858204	GTQFEYXZRRKWEL-AAEUAGOBSA-N	266.772	2.539	0	50	CFAA	
CCOC(=O)C1=CC(F)(F)CN(Cc2ccccc2)C1	95616805	VTZOCJWETIAZFF-UHFFFAOYSA-N	281.302	2.627	0	50	CFAA	
CSCCCN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1	91416765	WCVVHDKLJDBOTN-UONOGXRCSA-N	297.395	2.679	0	50	CFAA	
COCCc1nc(CSC)n(C2CCCCC2)n1	95529801	RJFRYJVCQKUYKA-UHFFFAOYSA-N	269.414	2.835	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2ccc(Cl)c(F)c2)C[C@@H]1N	91665180	CJQAEPLCLMFOEQ-GWCFXTLKSA-N	284.762	2.679	0	50	CFAA	
COc1cc(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)on1	184626940	YSWPRNRLVDYDRL-YUMQZZPRSA-N	292.257	2.534	0	50	CFAA	
Cn1nccc1C(=O)Nc1cccc(CN2CCCCC2)c1	299611469	YIZPYYGBJPBDFU-UHFFFAOYSA-N	298.390	2.658	0	50	CFAA	
Cc1ccccc1-c1ccc(-c2cc[nH]c(=N)n2)cn1	390822272	RGMUHGCUUGEFST-UHFFFAOYSA-N	262.316	2.927	0	50	CFAA	
COCC1(CNC2CCC3(CCNCC3)CC2)CCC1	952969835	GKJCJQCFWVGRRH-UHFFFAOYSA-N	280.456	2.705	0	50	CFAA	
O=C(c1c[nH]nc1-c1ccsc1)N1CC2(CCC2)C1	1362127984	OWBWSMLCMGFSOD-UHFFFAOYSA-N	273.361	2.764	0	50	CFAA	
C[C@H]1CN(CCSc2ccccc2)C[C@@H](C)O1	16489410	PUEXDBWZCWWBQD-BETUJISGSA-N	251.395	2.888	0	50	CFAA	
CCCCOc1cc(Br)ccc1C(N)=O	65337051	MQDONELBWHPZBK-UHFFFAOYSA-N	272.142	2.727	0	50	CFAA	in-vitro
Cc1[nH]nc(CN2CCO[C@H]3CCCC[C@@H]32)c1Cl	1565516243	SHMQCKKCFLKLRJ-RYUDHWBXSA-N	269.776	2.515	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C	630161732	NZCZRUNRFZTOLT-NQBHXWOUSA-N	291.347	2.754	0	50	CFAA	
CC1(C)CC[C@H](CN2CCC(O)(c3ccccc3)CC2)O1	187556946	UHQXZTIFHVDIJE-MRXNPFEDSA-N	289.419	2.928	0	50	CFAA	
Cc1csc2c(N3CC[C@H]4CC[C@@H](C3)N4C)ncnc12	189984594	PVHNEEVSIIMZOO-NEPJUHHUSA-N	288.420	2.673	0	50	CFAA	
CCC[C@@H](CCCO)C(=O)NCc1cccs1	585135429	JKZAKCHDSUFEFX-NSHDSACASA-N	255.383	2.553	0	50	CFAA	
CCC1(CC)CCN(Cc2ncccc2C(=O)O)C1	65528296	JVGFHFYRXJAUDW-UHFFFAOYSA-N	262.353	2.792	0	50	CFAA	
C[C@@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1ccc[nH]1	760951420	KPZAHJKPRDBXMS-LLVKDONJSA-N	280.331	2.896	0	50	CFAA	
COc1ccccc1C(=O)Nc1cccc(NC=O)c1	1639404470	UGIBSBCEHVMPOB-UHFFFAOYSA-N	270.288	2.516	0	50	CFAA	
CN(C)c1nccnc1NCCCCc1ccccc1	1529110433	NSLVBQIGBLBCSP-UHFFFAOYSA-N	270.380	2.977	0	50	CFAA	
CC(=O)N1CCC(n2ccnc2-c2cccs2)CC1	1875247495	XGJIGZYEGZKXHU-UHFFFAOYSA-N	275.377	2.795	0	50	CFAA	
O=C(C1CCC1)N1CCN(c2cccc(Cl)c2)CC1	4927144	WNBOMIRFZUQIPS-UHFFFAOYSA-N	278.783	2.789	0	50	CFAA	
OC1([C@H]2CCCN2Cc2cc3c(cc2Cl)OCO3)CC1	1775984498	WCHGKEKDCHPHKE-CQSZACIVSA-N	295.766	2.558	0	50	CFAA	
CC(=O)Nc1sc2c(c1C(=O)O)CCCCC2	5291428	DEDWHJVDTMELPW-UHFFFAOYSA-N	253.323	2.674	0	50	CFAA	
Cc1sc(N)c(C(N)=O)c1-c1ccc(F)cc1	5677704	AKGFOISNKXDMOF-UHFFFAOYSA-N	250.298	2.544	0	50	CFAA	
CC(C)(C)C(=O)N1CCC(C(=O)NC2CCCCC2)CC1	12381236	RJIBPLQHQOORKC-UHFFFAOYSA-N	294.439	2.720	0	50	CFAA	
CC(C)C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1	12381926	KYICWHHYJXWQGH-UHFFFAOYSA-N	295.814	2.686	0	50	CFAA	
CC(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1	12381930	SPPRMJVZVLIFFK-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
Cc1ccc(C(=O)Cn2c(=N)n(C)c3ccccc32)cc1	19708424	MNFAGPYFSWSWBN-UHFFFAOYSA-N	279.343	2.651	0	50	CFAA	
Cc1cc(Cl)cc(C)c1OCCN1CCOCC1	19721093	MNFFVVYWRCGTFN-UHFFFAOYSA-N	269.772	2.668	0	50	CFAA	
CCc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccccc1	19818829	UJSUQEYSMGWYFV-UHFFFAOYSA-N	290.326	2.800	0	50	CFAA	
c1cc2cc(c1)OCCCNCCN1CCCC[C@H]1CC2	1857703358	JJFQLEKVUWYKSP-KRWDZBQOSA-N	288.435	2.846	0	50	CFAA	
CCCC(=O)N1CCCC[C@H]1C(=O)N1CCCC(C)(C)C1	112682729	SPTOSUUSSSBLIM-AWEZNQCLSA-N	294.439	2.816	0	50	CFAA	
O=C(NCC1CCOCC1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	249728762	WGMPOQBYYVSQCC-RBGFHDKUSA-N	292.423	2.537	0	50	CFAA	
CCC(C)(C)c1ccccc1C(=O)N1CCCNCC1	911656817	VKTFIWBFCAOIAY-UHFFFAOYSA-N	274.408	2.810	0	50	CFAA	
O=C(N[C@@H]1C=CCCC1)c1ccncc1Br	127890448	YJMJXYRQBGAYKQ-SECBINFHSA-N	281.153	2.683	0	50	CFAA	
Cc1ccccc1[C@@H](C)C(=O)NC1CC(Cn2ccnc2)C1	1775996819	JMQLGOCZWXWMCS-QQFBHYJXSA-N	297.402	2.890	0	50	CFAA	
CCN(CC)C(=O)NCCc1c[nH]c2cnc(Cl)cc12	1775985578	YSOUWCWTVNSXKL-UHFFFAOYSA-N	294.786	2.810	0	50	CFAA	
C[C@H](C[C@H]1C=CCC1)NCCC(=O)N1CCCCC1	1775997326	BQPRFSQMGIBFAM-CABCVRRESA-N	264.413	2.723	0	50	CFAA	
CCn1ncc(-c2cc(Cl)ccc2OC)c1C(=O)O	534675340	DZXDFSYHMLZCLF-UHFFFAOYSA-N	280.711	2.930	0	50	CFAA	
Fc1cncc(CN2CCC[C@H]2c2cccnc2)c1	334833774	VADOYRHKOWCVFQ-HNNXBMFYSA-N	257.312	2.953	0	50	CFAA	
Cc1noc(C)c1CN1CCC[C@@](O)(C(F)(F)F)CC1	335104661	YNYHERFEGMMSBJ-LBPRGKRZSA-N	292.301	2.571	0	50	CFAA	
CO[C@@]1(C)CCCN(Cc2ccc(C(=O)O)cc2)CC1	859798551	JFHKUFGHZLVESL-INIZCTEOSA-N	277.364	2.776	0	50	CFAA	
Cc1cccc(Cn2c(CNC=O)nc3ccccc32)c1	4810095	MPXYYXSJKHJUSP-UHFFFAOYSA-N	279.343	2.639	0	50	CFAA	
Cc1[nH]c2c(C(N)=O)cc(F)c(Br)c2c1C	584641135	DUEDAXAIFPJZLS-UHFFFAOYSA-N	285.116	2.785	0	50	CFAA	
Cc1cnc(Cl)cc1NC(=O)Nc1c[nH]nc1C	2325840632	JHDKHJVCBJPCEV-UHFFFAOYSA-N	265.704	2.719	0	50	CFAA	
c1cn2c(CCc3ccc4c(c3)OCCO4)cnc2s1	2325871366	JAPMTUUJPWUONV-UHFFFAOYSA-N	286.356	2.952	0	50	CFAA	
O=C(O)c1cc(F)ccc1C(=O)c1ccc(F)cc1	169912	OVYNQAVXSMQBGN-UHFFFAOYSA-N	262.211	2.894	0	50	CFAA	
CNC(=O)c1cccnc1Nc1ccc(Cl)cc1	481322	WHXKDOBRSUPTLW-UHFFFAOYSA-N	261.712	2.838	0	50	CFAA	
NCCc1nnc(SCc2c(F)cccc2Cl)o1	533183	XOWUYKBMMXQYSC-UHFFFAOYSA-N	287.747	2.656	0	50	CFAA	
Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	3238253	XBQISEWBYMWLET-UHFFFAOYSA-N	260.133	2.704	0	50	CFAA	
COc1ccccc1NC(=O)NC1CCN(C(C)C)CC1	6698204	LSIVUXZIDFEREV-UHFFFAOYSA-N	291.395	2.690	0	50	CFAA	
CCc1ccc(OCCN(C)C(=O)[C@H](C)OC(C)C)cc1	55211721	BCXHPVBFLJOHHS-AWEZNQCLSA-N	293.407	2.900	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1	100630231	NNVKDSNEMPRCPH-QQXRRDQMSA-N	291.709	2.791	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccon3)n[nH]2)cc1	347650661	QUQABJPTRKWDLU-NSHDSACASA-N	296.330	2.864	0	50	CFAA	
Cc1cnc(N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)nc1C	343281552	PAVMLYUUCJUPGH-LSDHHAIUSA-N	287.338	2.545	0	50	CFAA	
CC(C)Cn1c(CN2CCOCC2)nc2ccccc21	21175830	SLTNKSSIQXEXFE-UHFFFAOYSA-N	273.380	2.525	0	50	CFAA	
Cn1cccc1-c1cc(-c2nc(-c3ccncc3)no2)[nH]n1	20209969	KDNJQVZPBLMEEB-UHFFFAOYSA-N	292.302	2.527	0	50	CFAA	
Cc1ccccc1[C@@H]1CN(CCCC(=O)O)[C@@H](C)CO1	247513110	MRTKJPYNEPNDJV-ZFWWWQNUSA-N	277.364	2.622	0	50	CFAA	
O=C(NCc1cccnc1)N1CC[C@@H](c2ccccc2)C1	119807377	IBXWMPQQOHVMFT-MRXNPFEDSA-N	281.359	2.781	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)[C@H]1CCCC[C@H]1C(=O)O	461466	RVYFZANWXUMSSV-VHSXEESVSA-N	283.274	2.794	0	50	CFAA	
CCCN1C(=O)O[C@](C)(CCc2ccccc2)[C@]1(C)O	1427185	VGHVPUDBKWFNLS-CVEARBPZSA-N	277.364	2.949	0	50	CFAA	
CCSc1ncc(CN2CCCC[C@@H]2CCOC)cn1	215518630	IPSNKOFKEJBSJZ-CQSZACIVSA-N	295.452	2.980	0	50	CFAA	
Cc1cnn(CCCNC(=O)c2ccc(Cl)cc2)c1	2798570	ZCKOYUUHWQVROS-UHFFFAOYSA-N	277.755	2.665	0	50	CFAA	
Cn1nc(CN2CCSCC2)c2c(Cl)cccc21	215164866	KYSMHBDYWJJZFF-UHFFFAOYSA-N	281.812	2.776	0	50	CFAA	
CCNC(=O)c1ccc(NCc2ccc(OC)nc2)c(C)c1	318032978	KWLKLKDXNQSZTC-UHFFFAOYSA-N	299.374	2.760	0	50	CFAA	
CCC[C@@H](NC(=O)c1scc(C)c1Cl)C(=O)O	232007225	JRFLHPOPSUAASS-SSDOTTSWSA-N	275.757	2.693	0	50	CFAA	
CO[C@@H]1CCN(Cc2cccc(OCc3ccccn3)c2)C1	215628388	OLYYGMRTIVBEKS-GOSISDBHSA-N	298.386	2.881	0	50	CFAA	
CN(C)CC[C@@H](c1ccccc1)n1ccnc1-c1c[nH]cn1	77504996	LDPPVVQAMBHNED-INIZCTEOSA-N	295.390	2.814	0	50	CFAA	
O=C(NCC1(c2ccccc2)CCOCC1)C1CC=CC1	77736567	JMYUKMASQQEFRV-UHFFFAOYSA-N	285.387	2.817	0	50	CFAA	
C1=CC[C@H]2CN(Cc3cn(-c4ccccc4)nn3)C[C@H]2C1	72156863	ZKSOJTWIRBJJEN-GASCZTMLSA-N	280.375	2.665	0	50	CFAA	
Cc1noc(C)c1CCCNC(=O)[C@@H]1CC=CCC1	84808750	WWHSIMIRFXCHLX-CYBMUJFWSA-N	262.353	2.697	0	50	CFAA	
COC(=O)[C@@H](C)Nc1cccc(Oc2ccccn2)c1	174355451	OTQOOZCMUMKFHT-LLVKDONJSA-N	272.304	2.847	0	50	CFAA	
C[Si](C)(C)CCOCn1ncc2cc(N)ccc21	198045417	SYAISTLEVLPYJZ-UHFFFAOYSA-N	263.417	2.931	0	50	CFAA	
CCOC(=O)c1cccc2cnc(SCC)n12	196064043	KDNCUNYBVAUAQC-UHFFFAOYSA-N	250.323	2.623	0	50	CFAA	
COC(=O)c1nc2ccccn2c1NCc1ccccc1	40287739	WTCMRJUMLVPFNI-UHFFFAOYSA-N	281.315	2.733	0	50	CFAA	
CCO[C@H](C)C(=O)N1CCC(c2ccccc2OC)CC1	426388188	RSQGEUKBQBYUDV-CYBMUJFWSA-N	291.391	2.826	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc([S@](C)=O)cc2)C1	198140779	AEXBNZHCWRXWSW-CLUVUEOHSA-N	279.405	2.542	0	50	CFAA	
CCC[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1N(C)C	82121424	RFGNRUHLMZRMQX-RHSMWYFYSA-N	294.414	2.867	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(C(=O)c3cc(Cl)c[nH]3)C2)n1	426361094	BCUVDNNWJNOZCB-GFCCVEGCSA-N	292.770	2.569	0	50	CFAA	
CN(C[C@@H]1CCCNC1)C(=O)c1ccc2ccccc2c1	234324776	WMOOWDHGPCBKBK-CQSZACIVSA-N	282.387	2.911	0	50	CFAA	
CCc1nc(-c2ccc([C@H](C)N(C)C)cc2)nn1C	426440269	KDZSEZNILOEWRY-NSHDSACASA-N	258.369	2.667	0	50	CFAA	
CCCCc1c(C)nc(N)nc1N1CCC(OCC)CC1	91350790	YUZAXCZLWBEBJA-UHFFFAOYSA-N	292.427	2.715	0	50	CFAA	
CCc1ncc(CN(CCOC)Cc2ccccc2C)cn1	244874762	XGXSGVNWKMURIU-UHFFFAOYSA-N	299.418	2.996	0	50	CFAA	
CC[C@H](NC(=O)c1sc(N)nc1C)c1cc(C)ccn1	243956982	CFFHTOCSIIFBFC-JTQLQIEISA-N	290.392	2.618	0	50	CFAA	
O=C(O)[C@H]1CCN1Cc1ccc(OC2CCCC2)cc1	244898815	ZCARHGMLYWJOGK-OAHLLOKOSA-N	275.348	2.667	0	50	CFAA	
Cc1cccc(NC(=O)NCCc2ccsc2)n1	184157335	XVIAXWSOANYTGY-UHFFFAOYSA-N	261.350	2.816	0	50	CFAA	
COCC1(CNC(=O)c2cc(F)cc(Cl)c2)CC1	534581612	JMDFRMHPLNCXEK-UHFFFAOYSA-N	271.719	2.636	0	50	CFAA	
CCN(CC)CC1(NC(=O)c2ccc(OC)cc2C)CC1	534651152	OTBRPBOKQWJDBN-UHFFFAOYSA-N	290.407	2.608	0	50	CFAA	
CC1=NO[C@](C)(c2ncnn2C2Cc3ccccc3C2)C1	822324384	MROATXCCFSHXMM-INIZCTEOSA-N	282.347	2.629	0	50	CFAA	
CN(Cc1ccc2ncccc2c1)C(=O)C[C@H]1CCOC1	584896402	VQLBEHHFWDIORH-CQSZACIVSA-N	284.359	2.620	0	50	CFAA	
Cc1nonc1CN(C)Cc1cc(-c2ccccc2)on1	670439024	QCKLQKXINXUYPK-UHFFFAOYSA-N	284.319	2.665	0	50	CFAA	
CC(C)(C)N1C(=O)c2cccc(C(F)(F)F)c2[C@H]1O	65337330	QBZSZZYWZDKTGX-LLVKDONJSA-N	273.254	2.951	0	50	CFAA	in-vitro
C[C@H](CCc1ccccc1F)C(=O)N1CC[C@H](N)C[C@H]1C	408519198	QNMUBXFCLRYKOX-NFAWXSAZSA-N	292.398	2.733	0	50	CFAA	
CCC(CC)[C@H]1C[C@H](NC(=O)c2ccncc2)CCO1	170592871	ATCRMCDXAZNWND-HUUCEWRRSA-N	276.380	2.795	0	50	CFAA	
O=C(O)CCOc1cccc(/C=C/c2ccncn2)c1	170591245	NMKWKBQADPAEQO-SNAWJCMRSA-N	270.288	2.501	0	50	CFAA	
O=S(=O)(NC[C@H]1CCCc2ccccc21)c1ccco1	188587108	QVPAGOGLEQGCKV-CYBMUJFWSA-N	291.372	2.678	0	50	CFAA	
C[C@@H](O)CCn1oc2cc(Cl)c(Cl)cc2c1=O	641546439	PVQZABGZHWQNRO-ZCFIWIBFSA-N	276.119	2.672	0	50	CFAA	
Cc1ccc(Cc2noc(CC3CCC(=O)CC3)n2)cn1	585084111	QCTCHCADVWYNJF-UHFFFAOYSA-N	285.347	2.666	0	50	CFAA	
O[C@H]1CN(Cc2ccsc2)CC[C@@H]1N1CCCCCC1	1614343981	IXKKNYOPMRJIPV-HOTGVXAUSA-N	294.464	2.559	0	50	CFAA	
C=Cc1ccc2c(c1)CC[C@H]2NCC1(CO)CCOCC1	1616176301	DXROLNNIDIOODS-QGZVFWFLSA-N	287.403	2.696	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@H](O)CO[C@@H]2CCC[C@H]2C)C1	222488305	YNHPVKYUSWWEAF-DGADGQDISA-N	269.429	2.530	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	4628831	CUYCAGPKVMGGHF-IHRRRGAJSA-N	281.396	2.986	0	50	CFAA	
Cc1ncc(Cl)c(NCc2nccn2C(C)C)n1	1772705653	VBIJTSVJGUDFQE-UHFFFAOYSA-N	265.748	2.828	0	50	CFAA	
CCC(=O)c1c[nH]c(C(=O)NCc2ccccc2OC)c1	5524333	FJKZGLZJXQLVFC-UHFFFAOYSA-N	286.331	2.546	0	50	CFAA	
CCNCC[C@H]1CCC(=O)N1Cc1ccccc1Cl	12034297	HHZUAGDFJFRFHI-CYBMUJFWSA-N	280.799	2.831	0	50	CFAA	
CN1CCN(C(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)CC1	13687190	ICCQAANDDFNKEO-JGAFYBCUSA-N	290.451	2.757	0	50	CFAA	
CCNC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	14400439	HACFSOKHOWXTLO-JTQLQIEISA-N	255.745	2.860	0	50	CFAA	
COc1ccc(-c2c(C)nn3c(=O)c(C)c(C)[nH]c23)cc1	18222284	OEQDUFBVXGEVCZ-UHFFFAOYSA-N	283.331	2.623	0	50	CFAA	
CCOC(=O)C1=C(N)c2ccccc2C[C@@H]1C(C)C	19340676	ZGGNIJBQHUGZMV-CYBMUJFWSA-N	259.349	2.748	0	50	CFAA	
Cc1cc(CN2CCC[C@H]2c2nccs2)c(=O)[nH]c1C	19757407	ZRVDIPYZKVRMTQ-ZDUSSCGKSA-N	289.404	2.785	0	50	CFAA	
CSCc1ccc(C(=O)N2CC[C@@H](N)C[C@@H]2C)cc1	237385455	HLKPYTOSDACDGT-SMDDNHRTSA-N	278.421	2.501	0	50	CFAA	
CC1(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)CC1	1857676676	WJRLXHDXDJWPQN-UHFFFAOYSA-N	295.386	2.804	0	50	CFAA	
O=C(NCc1csc(N2CCCC2)n1)[C@@H]1CC=CCC1	1857699060	GKPOLJQAZXQTGB-GFCCVEGCSA-N	291.420	2.716	0	50	CFAA	
CCc1cc(NC(=O)[C@H]2C[C@@H]2c2ccccc2OC)n(C)n1	116077774	BZHMVEMAVWYYBO-KGLIPLIRSA-N	299.374	2.733	0	50	CFAA	
C[C@@H](Cc1ccc(F)cc1Cl)NCC(=O)NCC1CC1	421841531	KTVNDDLNYVFXJE-JTQLQIEISA-N	298.789	2.526	0	50	CFAA	
Cc1cccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)n1	154472049	XBMNRRSCMPTBCR-UHFFFAOYSA-N	295.342	2.551	0	50	CFAA	
C[C@H]1SCCN(C(=O)C2SCCCS2)[C@@H]1C	841123306	ZUEMDHJTOLSZFX-RKDXNWHRSA-N	277.480	2.535	0	50	CFAA	
Cc1cc(C)cc([C@@H](O)CN2CCC[C@@]3(CCOC3)C2)c1	832343834	MHEWAEWQEZCBOB-ZWKOTPCHSA-N	289.419	2.839	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc(C2(C(=O)O)CC2)cc1	950756077	KFTQJWCBPYHRKJ-UHFFFAOYSA-N	291.347	2.828	0	50	CFAA	
O=C(N1CCc2c(C3CC3)cccc21)C1(n2cccn2)CC1	1875392181	WEYRQPAUJVVJND-UHFFFAOYSA-N	293.370	2.839	0	50	CFAA	
CC(C)C[N@]1C[C@@H]1COc1cccc2c1OCCC2	1875379433	QFMNRFVSFQSJRV-RHSMWYFYSA-N	261.365	2.731	0	50	CFAA	
C=CC(=O)Nc1cccnc1C(=O)c1ccc(F)cc1	1775997435	HYZXBYYENUJRTM-UHFFFAOYSA-N	270.263	2.576	0	50	CFAA	
O=S1(=O)CC[C@H](c2csc(C3CC4(CC4)C3)n2)C1	899241900	NNRBTNAOTQJVFR-VIFPVBQESA-N	283.418	2.703	0	50	CFAA	
OC[C@H]1C=C[C@@H](Nc2ncc(Cl)cc2Cl)C1	252478635	AQSOEPZWJZSOOX-IONNQARKSA-N	259.136	2.737	0	50	CFAA	
Clc1cnn(CCN2CCC(c3ccncc3)CC2)c1	459419004	GUDUESHULVRUTQ-UHFFFAOYSA-N	290.798	2.811	0	50	CFAA	
CCC1(C(=O)N2CCC([C@@H]3CCNC3)CC2)CCCC1	377752362	SIIWIGBIFMKGJQ-OAHLLOKOSA-N	278.440	2.805	0	50	CFAA	
c1ccc2cc(CNC3=NCCN3C3CC3)ccc2c1	2325771394	JJDXOIZTJQTMHW-UHFFFAOYSA-N	265.360	2.763	0	50	CFAA	
Cc1nnnn1-c1ccc(-c2ccc3ncoc3c2)cc1	2325868661	FKZLTULYBARNPE-UHFFFAOYSA-N	277.287	2.779	0	50	CFAA	
CN(c1ccccc1)S(=O)(=O)Cc1ccccc1	29816	UNYWKVSYMGNIOP-UHFFFAOYSA-N	261.346	2.653	0	50	CFAA	
COC(=O)CCC(=O)c1oc2ccc(Cl)cc2c1N	55131	ALVYWEKGDNMOAE-UHFFFAOYSA-N	281.695	2.804	0	50	CFAA	
CC(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1	398223	MSWVOTQJTCRRNG-UHFFFAOYSA-N	250.298	2.532	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1	439755	OCEVOKQSAMKYJY-STQMWFEESA-N	259.305	2.601	0	50	CFAA	
Cn1cnnc1SCc1cccc(Br)c1	464190	VOVTVOCGIAIQMH-UHFFFAOYSA-N	284.182	2.870	0	50	CFAA	
CCN1CCC[C@H](NC(=O)Nc2ccc(C)c(C)c2)C1	4760336	ZHMISQRQHZSXRG-HNNXBMFYSA-N	275.396	2.909	0	50	CFAA	
CCc1n[nH]c(SCC(=O)Nc2ccc(C)c(C)c2)n1	4821018	RQPNJZZULDHEQJ-UHFFFAOYSA-N	290.392	2.715	0	50	CFAA	
CC(C)C[C@H](CCC(=O)Nc1ccccn1)C(=O)O	4839213	XWBNVCBVKSBKFZ-NSHDSACASA-N	264.325	2.547	0	50	CFAA	
Cc1cccc(OC(=O)[C@@H]2COc3ccccc3O2)c1	4866643	CTQCAZQYYUESCL-HNNXBMFYSA-N	270.284	2.740	0	50	CFAA	
CCCOc1ccc(C(=O)NCc2ccncc2)cc1	6702435	ZNAOPICVQKSDLQ-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
CCN(CC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1	7408404	RTXQUDPUAIXPMC-UHFFFAOYSA-N	297.358	2.816	0	50	CFAA	
Cn1ccnc1CN(Cc1ccsc1)C[C@H]1CCCO1	55153320	KRHVCHFWMFXYMI-CQSZACIVSA-N	291.420	2.663	0	50	CFAA	
CCc1noc(C)c1C(=O)NC1CCCCCC1	8133628	BTRGEDVIDQVNFG-UHFFFAOYSA-N	250.342	2.998	0	50	CFAA	
Cc1ncsc1NC(=O)c1cnn(C(C)(C)C)c1C	225475628	JEGJGOGWKDFKBY-UHFFFAOYSA-N	278.381	2.964	0	50	CFAA	
CC(=O)N1CCC[C@H](c2nc(C3CCCCC3)no2)C1	109528813	RDMDFENGSLPHEU-ZDUSSCGKSA-N	277.368	2.843	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1	100419428	YHBNGABQSWHMIT-QAETUUGQSA-N	290.451	2.779	0	50	CFAA	
C1CCC(C[C@@H]2CN(C3CCOCC3)CCO2)CC1	20774056	ZGHJKJCNZUQEOW-MRXNPFEDSA-N	267.413	2.837	0	50	CFAA	
COc1ccc(Cc2nncn2-c2ccccc2OC)cc1	67540118	HDGOKPQLNPGBBH-UHFFFAOYSA-N	295.342	2.875	0	50	CFAA	
CC(C)NC(=O)c1ccc(NC(=O)C2CC=CC2)cc1	119641616	SWKBLYVWCNUWMZ-UHFFFAOYSA-N	272.348	2.730	0	50	CFAA	
C[C@@H]1CCc2n[nH]c(-c3nc(Cc4ccccc4)n[nH]3)c2C1	67691769	JDADCTKAVTZHMW-LLVKDONJSA-N	293.374	2.910	0	50	CFAA	
CCOCCC(=O)N(CC)C/C=C/c1ccccc1	65530008	QLFFQVLCNIMFGB-DHZHZOJOSA-N	261.365	2.975	0	50	CFAA	
CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1	108748	YBOMSOYDNVKDBA-UHFFFAOYSA-N	252.321	2.971	0	50	CFAA	
CCn1nc(C)cc1C(=O)O[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C	252670881	LXYWJSHZHLNLTC-MRVWCRGKSA-N	292.379	2.572	0	50	CFAA	
COc1ccc2c(c1)C=C(CNc1ccc(OC)nc1)CO2	32590452	PRYWQGQHWYZTOZ-UHFFFAOYSA-N	298.342	2.987	0	50	CFAA	
O=C(O)c1ccc(CN2Cc3ccccc3C2=O)cc1	3883634	OWEXXVQMKGYTOP-UHFFFAOYSA-N	267.284	2.541	0	50	CFAA	
Cc1ccncc1CN(C)C(=O)c1cc(C2CC2)no1	328693643	FUBQVKALCMWKQR-UHFFFAOYSA-N	271.320	2.528	0	50	CFAA	
NCCCOc1ccccc1OCc1ccccc1	217796277	GZBPZZHBZJJOOS-UHFFFAOYSA-N	257.333	2.993	0	50	CFAA	
NC[C@H]1CCCN1C(=O)c1cccc(Cl)c1Cl	122300299	WAIKMASDWYPWHL-MRVPVSSYSA-N	273.163	2.557	0	50	CFAA	
C=CC(=O)N(C)CCCc1cc(-c2ccccc2)no1	328599964	UZKMDXCCGGSPJJ-UHFFFAOYSA-N	270.332	2.919	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC[C@H](C2CC2)C1	362691142	YJCXRBPWKUCRON-JTQLQIEISA-N	265.744	2.999	0	50	CFAA	
Cc1ccc(CC(=O)NCc2ccncc2)c(C)c1	72441434	QRIFMESGQLKLKY-UHFFFAOYSA-N	254.333	2.557	0	50	CFAA	
CC(C)c1noc(CN2CC3(CCC3)[C@H]2[C@@H]2CCCO2)n1	368233279	XENVQHGRRUYLCX-GXTWGEPZSA-N	291.395	2.727	0	50	CFAA	
CS[C@H]1CCC[C@H](NC(=O)c2cnn3ccccc23)C1	336558892	QNLFIZOFKMIBCL-RYUDHWBXSA-N	289.404	2.738	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H]([C@H](O)C(F)(F)F)C1	71790100	UOFLGLUGVISRSF-IUCAKERBSA-N	283.290	2.557	0	50	CFAA	
O=C(N1CCOC2(CCC2)C1)C1(C2CCC2)CCC1	334724864	JEVZWKIGPGJYMF-UHFFFAOYSA-N	263.381	2.738	0	50	CFAA	
Cc1ccsc1C(=O)NCCCO[C@@H]1CCCCO1	241465937	NTDDTAGOVUFPHQ-GFCCVEGCSA-N	283.393	2.720	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)NCCN1CCCC1	44340281	HPOBVJATCBFNMR-UHFFFAOYSA-N	294.826	2.875	0	50	CFAA	
COCc1cccc(NC(=O)Nc2cccnc2)c1	339053383	DLCUHWYGKLBNRM-UHFFFAOYSA-N	257.293	2.872	0	50	CFAA	
Cc1cnn([C@@H]2CCN(C(=O)CCC(C)(C)C)C2)c1	291018361	SGZJWNIYMKLXOY-CYBMUJFWSA-N	263.385	2.791	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1CN(C)C(=O)[C@H](C)OC(C)C	97360194	MCVXIHKWQCUOCI-AWEZNQCLSA-N	295.427	2.853	0	50	CFAA	
CC[C@H](NC(=O)c1ncncc1Cl)c1c(C)noc1C	178930691	PISBISCBQNMQIV-JTQLQIEISA-N	294.742	2.616	0	50	CFAA	
CC(C)[C@@H]1C=CCN1C(=O)c1cc(-c2ccncc2)n[nH]1	97602547	FEZAVWRTRLJBFN-HNNXBMFYSA-N	282.347	2.508	0	50	CFAA	
COC(=O)C1CCC(C(=O)N(C2CC2)[C@@H](C)C2CC2)CC1	179481638	KCKRFICWDOFYEQ-XGNXJENSSA-N	293.407	2.755	0	50	CFAA	
COc1ccc(-c2ccccc2C(N)=O)cc1C(C)=O	96148911	BKMWPPYUKHUALV-UHFFFAOYSA-N	269.300	2.664	0	50	CFAA	
COCC[C@@]1(CO)CCCN(CCCc2ccccc2)C1	91625020	YIXCLBXWAJBQMV-SFHVURJKSA-N	291.435	2.730	0	50	CFAA	
CC1(C)[C@H](NC(=O)c2cc3c(s2)CCC3)[C@@H]2CCO[C@H]21	246945780	FLCMUTNEXGHMGH-ZLKJLUDKSA-N	291.416	2.780	0	50	CFAA	
CN(CCc1cn[nH]c1)Cc1cnc2ccccc2c1	244884167	YGQIGIWKAUFYBE-UHFFFAOYSA-N	266.348	2.632	0	50	CFAA	
CC1=CCC[C@]23O[C@H]2[C@@H](OC3=O)c2c(C)coc2C1	253734116	KBMSVODXFLAQNJ-YDHLFZDLSA-N	260.289	2.606	0	50	CFAA	biogenic,in-vitro
O=C(N[C@@H]1CCC[C@H](C2CC2)C1)N[C@@H]1C[C@H]2CC[C@H]1O2	253618453	BAKOGRLBMRCYIU-NJVJYBDUSA-N	278.396	2.574	0	50	CFAA	
CO[C@@H](C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	265639692	SVDSVPIFNYMHGK-SPWCGHHHSA-N	259.349	2.679	0	50	CFAA	
Cn1ccnc1[C@@H](NC(=O)N1CCCCCCC1)C1CC1	534588882	FTXLGHCOCWHNDR-AWEZNQCLSA-N	290.411	2.847	0	50	CFAA	
c1ccc2c(c1)CN(Cc1ccc3c(c1)OCCO3)CCO2	621624868	QKRVXIGBIHKCCG-UHFFFAOYSA-N	297.354	2.852	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)CCc1nc2ccc(F)cc2[nH]1	822699239	GVRGWEZFBNHCCS-LBPRGKRZSA-N	287.338	2.812	0	50	CFAA	
c1csc(CN2CCC(N[C@@H]3CCSC3)CC2)c1	820430497	SFBKWDDTILCLDK-CYBMUJFWSA-N	282.478	2.808	0	50	CFAA	
CC1(C)CC(NC(=O)Cn2ccc(=O)cc2)CC(C)(C)C1	584894820	SDSFFQQEXQIJMS-UHFFFAOYSA-N	290.407	2.569	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cccc(F)c2)[C@H](C)CO1	685945218	RNKVTFPFQYURIT-HKCMKHECSA-N	277.339	2.565	0	50	CFAA	
CC(C)[C@H]1CN(Cc2cccc(F)c2)C[C@@H]1C(=O)O	1565507639	WHEPMMNTBJKAHU-KGLIPLIRSA-N	265.328	2.614	0	50	CFAA	
C[C@H](NC(=O)C(F)F)[C@@H]1CCCc2ccccc21	408514897	JOVIEMZFYAOTCU-ONGXEEELSA-N	253.292	2.876	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1cccnc12	91303271	RMMACZXNJAIHPP-UHFFFAOYSA-N	289.379	2.776	0	50	CFAA	in-vitro
C[C@H](CNCc1nnc(C2CC2)o1)Cc1ccccc1	170086106	CEYFKKOJDNXWKH-LBPRGKRZSA-N	271.364	2.915	0	50	CFAA	
O=C(NCC(F)F)Nc1cc(Cl)c(Cl)cn1	170604554	ZAWKONCPPVZUOU-UHFFFAOYSA-N	270.066	2.775	0	50	CFAA	
O=C(NCC1(CCO)CC1)c1cc2cc(Cl)ccc2o1	187953857	TYALRLDJJVSZTC-UHFFFAOYSA-N	293.750	2.979	0	50	CFAA	
Cc1cc(NC(=O)CC2CCC3(CC2)OCCO3)sn1	188401414	DBPWGEDYDQLDRV-UHFFFAOYSA-N	296.392	2.713	0	50	CFAA	
CNC(=O)CN1CC[C@@H](c2ccccc2)c2ccccc21	640036536	SJYZWLYIHQPFTE-HNNXBMFYSA-N	280.371	2.775	0	50	CFAA	
Cc1ccc(NC(=O)C[S@@](=O)c2ccoc2C)cc1	189650168	VDFHLTBHJRUEKE-LJQANCHMSA-N	277.345	2.643	0	50	CFAA	
CC(C)c1ccc(C(=O)NCc2nnc[nH]2)cc1Cl	190326505	SAVLJDPEXXNFGL-UHFFFAOYSA-N	278.743	2.512	0	50	CFAA	
Cn1cccc1[C@@H]1CCCN1C(=O)CCc1ccccn1	194578876	HPLKFCKMSLOJID-INIZCTEOSA-N	283.375	2.716	0	50	CFAA	
CC[C@@H](NC(=O)N1CCC[C@H](OC2CCC2)C1)C(F)F	656115768	CNAUKWYXYKWESE-NWDGAFQWSA-N	290.354	2.773	0	50	CFAA	
CN(Cc1cncn1C1CCCCC1)C[C@H]1CCCO1	1506419497	QTSQKSABLLASPN-MRXNPFEDSA-N	277.412	2.999	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)C1(C)CCCC1	1506431605	QYFPLAHAPQNSTF-ZDUSSCGKSA-N	253.386	2.984	0	50	CFAA	
Cc1cccc(CN(C[C@H]2CCCO2)C(=O)c2ncc[nH]2)c1	1506407147	OOMCNWVQBFCARH-OAHLLOKOSA-N	299.374	2.540	0	50	CFAA	
Cc1ccc([C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)cc1	253426321	DUASWZZTEDIHOH-UONOGXRCSA-N	267.394	2.523	0	50	CFAA	
CCCc1ccc([C@@H](C)Nc2nnc(CNC)o2)cc1	1772708661	DXNUSXXOZNVQQA-LLVKDONJSA-N	274.368	2.915	0	50	CFAA	
O[C@H](CNC1CCCC1)COc1ccc(Cl)cc1	5050811	XRBSUFANRDQJGJ-CYBMUJFWSA-N	269.772	2.612	0	50	CFAA	
COc1cc(C)c(C)cc1S(=O)(=O)NC1CCCCC1	5235029	KRCRDZGWYGWQGF-UHFFFAOYSA-N	297.420	2.923	0	50	CFAA	
C[C@H](NC(=O)CCC(=O)O)c1ccc2c(c1)CCCC2	11847627	XBBRKXLPNIARMN-NSHDSACASA-N	275.348	2.607	0	50	CFAA	
CCCN1CCC(NC(=O)Cc2ccc(Cl)cc2)CC1	16605036	CZBNALSRZCGQAZ-UHFFFAOYSA-N	294.826	2.873	0	50	CFAA	
CC(C)=CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2	145649	TXOYIIRJIWAQME-VIFPVBQESA-N	292.404	2.877	0	50	CFAA	
Cc1ncc(NC(=O)c2cccc(C3CC3)c2)cn1	653619135	LMZWWOVKFOTPDQ-UHFFFAOYSA-N	253.305	2.915	0	50	CFAA	
COCC1(C(=O)NC[C@@H](C)c2ccc(F)cc2)CCC1	253415312	OAOLLWVPCRVFPN-GFCCVEGCSA-N	279.355	2.862	0	50	CFAA	
CN(CCCNc1cc(C(F)F)ncn1)CC(F)(F)F	928995616	DGTSEBIDTGDMJU-UHFFFAOYSA-N	298.259	2.710	0	50	CFAA	
Cc1nc(CNC(=O)c2ccc3scnc3c2)cs1	1136301064	OQYZTHLDKAGRPR-UHFFFAOYSA-N	289.385	2.991	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@](C)(CC(=O)O)C(F)(F)F	1857781059	IGBGZTIEDVTHHC-JTQLQIEISA-N	285.262	2.554	0	50	CFAA	
C=CC(=O)N(C[C@@H]1CC(C)=NO1)C[C@@H]1C[C@H]1c1ccccc1	1875381905	KVJMYFMPQFGNKS-ULQDDVLXSA-N	298.386	2.970	0	50	CFAA	
CO[C@]1(C)CCCN(c2cc(Cl)c3cnn(C)c3n2)C1	893592955	LAHGGBZXMBNVGC-CQSZACIVSA-N	294.786	2.627	0	50	CFAA	
Fc1ccccc1CN1CCN(Cc2ccco2)CC1	19781968	PYIGDKGMVWAKDP-UHFFFAOYSA-N	274.339	2.737	0	50	CFAA	
Cc1ncsc1CNC1C[C@@H]2CC[C@H](C1)S2	403551824	GSWFRIVPVKWOQK-FGWVZKOKSA-N	254.424	2.968	0	50	CFAA	
COCc1ccc(CN[C@@H](C)[C@@H]2CCCOC2)cc1	339086808	YWQGCLVEEJHZFW-XJKSGUPXSA-N	263.381	2.738	0	50	CFAA	
O=C([C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1CC[C@@H](O)[C@H](F)C1	890688568	SCSYPFRCZOBKFT-VQJWOFKYSA-N	283.387	2.524	0	50	CFAA	
O=C(Cc1noc(-c2ccsc2)n1)NC1CCCCC1	109433498	ITECDLPHOKZRID-UHFFFAOYSA-N	291.376	2.790	0	50	CFAA	
CC(=O)N1CCC[C@@H](c2nc3cc(C)ccc3[nH]2)C1	120194396	YABMTUNFCYETHW-GFCCVEGCSA-N	257.337	2.597	0	50	CFAA	
COC(=O)c1ccc(NC(=O)COc2ccc(C)cc2)cc1	143609	AFKNGDHORSYLNK-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
COc1ccc(CCC2=NCCn3cccc32)cc1	186727	PVPUMKVJECFVII-UHFFFAOYSA-N	254.333	2.932	0	50	CFAA	
COc1ccc(Cc2nc(-c3ccncc3)no2)cc1	315813	UCMDGOWWUQIFFI-UHFFFAOYSA-N	267.288	2.731	0	50	CFAA	
C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)C[C@@H](C)O1	396835	GCBXVGDTMAULPU-NXEZZACHSA-N	268.744	2.981	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)C1CCCCC1	409076	JLNLMMVZLYNRSB-UHFFFAOYSA-N	261.321	2.992	0	50	CFAA	
Cc1c(C(=O)N2C[C@@H](C)O[C@H](C)C2)oc2ccccc12	1053891	QIKBEDMTOIIEMJ-GHMZBOCLSA-N	273.332	2.991	0	50	CFAA	
CCCCOC(=O)Nc1ccc(N2CCOCC2)cc1	1770728	DANGKLACZOJVJD-UHFFFAOYSA-N	278.352	2.872	0	50	CFAA	
Cc1nc(N[C@H]2CCCc3c2c(C)nn3C)nc(C)c1C	2356154905	PCEAYFDKMFKSRK-ZDUSSCGKSA-N	285.395	2.933	0	50	CFAA	
C[C@H](NC(=O)CNC(=O)C1CCCCC1)c1ccccc1	3569669	OMOOTWHPJDPMSY-ZDUSSCGKSA-N	288.391	2.560	0	50	CFAA	
O=C1O[C@@](O)(c2ccc(Cl)cc2)C(Cl)=C1Cl	4529356	LUAWWYDBSQNEMC-JTQLQIEISA-N	279.506	2.731	0	50	CFAA	
CC1(C)[C@@H](C(=O)Nc2ccccc2O)CC[C@]1(C)C(=O)O	4906903	UAGPWYKSZXTIMQ-QLJPJBMISA-N	291.347	2.858	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)C1CCCCC1	6701422	IIDQXFSUAZEORE-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
Cc1cc(NC(=O)c2ccnn2C)ccc1Br	6731141	KQPIVZLLFXVOQM-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
CCCNC(=O)c1ccc(CN2CCCCC2)cc1	10364115	OYXYTWBFTPJQFC-UHFFFAOYSA-N	260.381	2.812	0	50	CFAA	
CCOc1ccc(Cl)cc1CNCC1CCNCC1	10434675	RFWAILQBKBAFHN-UHFFFAOYSA-N	282.815	2.828	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2cc(F)cc(F)c2)CC1=O	8271879	PVPKVLIGWZSAIC-JTQLQIEISA-N	296.317	2.552	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)C(C)C	8553271	LSKOBBMGJQZPPY-GDBMZVCRSA-N	272.392	2.785	0	50	CFAA	biogenic
Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2[nH]1	10896047	YPUWULLLTHXPKB-UHFFFAOYSA-N	295.298	2.852	0	50	CFAA	
CC[C@H](C)C(=O)N(CCCO)Cc1ccc(C)s1	55154275	XGKLAETYAYQIMC-NSHDSACASA-N	269.410	2.814	0	50	CFAA	
Brc1ccccc1CN1CCSCC1	55543754	YNLODKZMPGKLDF-UHFFFAOYSA-N	272.211	2.998	0	50	CFAA	
Nc1ncnc2c1ncn2Cc1ccc(Cl)cc1Cl	110510901	FRXAPZNMESXULU-UHFFFAOYSA-N	294.145	2.764	0	50	CFAA	
CN(C)CC[C@H]1CCN(C(=O)C2(C)C(C)(C)C2(C)C)C1	1363562581	LGDWVHFHOGXWMX-ZDUSSCGKSA-N	280.456	2.859	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1N[C@H]1CCC[C@@H](C2CC2)C1	328634392	MTLNZLFHPOIYQG-UGUYLWEFSA-N	289.423	2.809	0	50	CFAA	
Cc1ccsc1CN[C@H]1CCO[C@@H]1c1cnn(C)c1C	328622947	IVBFPVGUFQGJGY-DZGCQCFKSA-N	291.420	2.718	0	50	CFAA	
Nc1cc(Br)c(C(F)(F)F)cc1O	218220338	DVKCTLMWDUGPFF-UHFFFAOYSA-N	256.021	2.756	0	50	CFAA	
CN(C(=O)N[C@H]1CCOC2(CCCC2)C1)[C@H]1CC1(C)C	336628720	WOTYSOUDFYCMOL-STQMWFEESA-N	280.412	2.918	0	50	CFAA	
C[C@H]1CCN(C(=O)Nc2ccc(Cl)nc2)[C@@H]1C	175414583	XQZJVQYSYRMLFE-DTWKUNHWSA-N	253.733	2.997	0	50	CFAA	
Cc1c(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)[nH]c2c(F)cccc12	223492256	JPTJZYVLTAFLMN-WXHSDQCUSA-N	288.322	2.523	0	50	CFAA	
Cc1ccc(C(N)=O)cc1NCc1ccc2cn[nH]c2c1	160019164	IOXVMXOCUXRECH-UHFFFAOYSA-N	280.331	2.582	0	50	CFAA	
COC[C@@H]1CCCCN1Cc1ccc(OC)cc1F	97674451	VHKLTFRWXDCWDQ-ZDUSSCGKSA-N	267.344	2.835	0	50	CFAA	
CC(C)c1cc(NCCC(=O)NC2CCCCC2)ncn1	95505379	FQJTVEORTHKCOA-UHFFFAOYSA-N	290.411	2.851	0	50	CFAA	
Cc1ccc(Cn2c[n+](Cc3ccc(C)cc3)cn2)cc1	252498806	RLURNFJHFQDJIW-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
CC(C)C[C@H](NC(=O)c1csc(N)n1)c1cccnc1	299770831	RIYFUTVTADCJEI-NSHDSACASA-N	290.392	2.638	0	50	CFAA	
CC[C@@H](NC(=O)CCCN1CCCC1)c1cccc(C)n1	584887904	CDDSAHGPPAHEQM-OAHLLOKOSA-N	289.423	2.833	0	50	CFAA	
C[C@H]1c2cccn2CCN1Cc1ccc(N(C)C)nc1	678121394	JIWZUMHXYGCNRT-ZDUSSCGKSA-N	270.380	2.526	0	50	CFAA	
CCOCCCC(=O)N=[S@](C)(=O)c1ccc(F)cc1	685944996	NFQDWJQGJCFXKO-LJQANCHMSA-N	287.356	2.626	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@@H]1CCCO[C@H]1CC	408474734	NSUXAZVZYWZRBZ-MNOVXSKESA-N	266.341	2.689	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)Cc1cc(Cl)ccc1F	165678756	XBBJHSYFRHOIEL-NSHDSACASA-N	259.708	2.774	0	50	CFAA	
CN(C)c1ncc(CN2CC[C@H](CC(F)(F)F)C2)s1	278378981	LKKUMLJCOTYYTK-SECBINFHSA-N	293.358	2.983	0	50	CFAA	
CCOc1cnc(C(=O)N2CCC[C@@H]2C(C)(C)CC)cn1	188749430	PSERLTBYYLJDJJ-CYBMUJFWSA-N	291.395	2.916	0	50	CFAA	
Cc1nn(C)c(C)c1CNC[C@H]1CCO[C@@H]1C(C)(C)C	189237283	PQYNWNTWFRMWGI-HIFRSBDPSA-N	279.428	2.578	0	50	CFAA	
NC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCCO1	189746069	KNZGOUHVESTPOB-JTQLQIEISA-N	284.743	2.779	0	50	CFAA	
c1ccc(OC[C@@H]2CCCN2c2ccnc3nccn23)cc1	219489023	BJCCNVVGLBRGAB-AWEZNQCLSA-N	294.358	2.777	0	50	CFAA	
Cc1ncnc(N2Cc3ccc(O)cc3C3(CC3)C2)c1C	1646145534	HAJKDAVKFDRCRB-UHFFFAOYSA-N	281.359	2.851	0	50	CFAA	
CCOCCC(=O)Nc1nnc(-c2ccc(C)cc2)s1	1506426189	DRHOIHABHNXIAF-UHFFFAOYSA-N	291.376	2.879	0	50	CFAA	
Cc1nc2c(s1)CCC[C@H]2NC(=O)c1cnsc1	1857683935	RRBGPONJNOUSHG-SECBINFHSA-N	279.390	2.715	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCCc2c(C)noc2C)n1	1529144055	FVFIQCPMESEYDU-GFCCVEGCSA-N	290.411	2.716	0	50	CFAA	
CC(C)n1cc([C@H](C)N[C@@H](C)c2nccn2C)cn1	537115862	VZFPJQDOLUYYKX-RYUDHWBXSA-N	261.373	2.609	0	50	CFAA	
O=C(O)c1ccc2ccc(Br)cc2n1	26474823	PLRDUYBIGUGOKD-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
Cc1cc(C)c2c(O)nn([C@@H]3CCOC(C)(C)C3)c2n1	5958168	KEDARAGILSGQPM-LLVKDONJSA-N	275.352	2.884	0	50	CFAA	biogenic
Cc1cnnn1-c1ccc(NC(=O)c2cccs2)cc1	13734287	XQMANBALOBUBNX-UHFFFAOYSA-N	284.344	2.890	0	50	CFAA	
Cc1ccccc1CNS(=O)(=O)Cc1ccccc1F	16578805	ODDFBUZCKHJERC-UHFFFAOYSA-N	293.363	2.754	0	50	CFAA	
OCc1cccc(-c2noc(Cc3ccsc3)n2)c1	19114139	LGVCBEWTHLJEOX-UHFFFAOYSA-N	272.329	2.881	0	50	CFAA	
O=C(COc1ccc(Cl)cc1)Nc1nccs1	123583	LKIBAUJOVPUKAQ-UHFFFAOYSA-N	268.725	2.814	0	50	CFAA	
Cc1csc([C@@H]2COCCN2C(=O)c2ccccc2)n1	120311389	HNYSQFKOGKGBRS-ZDUSSCGKSA-N	288.372	2.665	0	50	CFAA	
Fc1cccc(Cn2nnc3c(Cl)ncnc32)c1Cl	1857784788	IUISUGLPNWMTDU-UHFFFAOYSA-N	298.108	2.716	0	50	CFAA	
Cc1nn(C)c2ncc(-c3ccc4c(c3)OCC4)cc12	1875272497	ICFUSHABTMTNGT-UHFFFAOYSA-N	265.316	2.879	0	50	CFAA	
CC[C@@H](C)n1nccc1NC(=O)Nc1cnn(C)c1C	1875256989	PZDFBFLLVVOLBG-SECBINFHSA-N	276.344	2.540	0	50	CFAA	
C=CC(=O)N(Cc1cnn(-c2ccccc2)c1)C1CC1	1875370093	BJTBQQXWYPKBJO-UHFFFAOYSA-N	267.332	2.549	0	50	CFAA	
CCNC(=O)c1cc2cccc(C(F)(F)F)c2[nH]1	1875300877	UPMHRMMGJVNPJY-UHFFFAOYSA-N	256.227	2.936	0	50	CFAA	
O=C(O)c1cc(Cl)cc(NC(=O)c2cncc(F)c2)c1	165214898	TUNFTBJKKLFTCD-UHFFFAOYSA-N	294.669	2.825	0	50	CFAA	
NCC[C@@H]1CCCCN1C(=O)c1cccc(F)c1Cl	165350935	OWWDRDHYMKZZCI-JTQLQIEISA-N	284.762	2.823	0	50	CFAA	
Clc1cnn(CCN2CCC[C@@H]2c2cccnc2)c1	459391333	OVHOHMIGLMPEFP-CQSZACIVSA-N	276.771	2.769	0	50	CFAA	
Fc1ccc(OC2CCN(C[C@H]3CCOC3)CC2)cc1	72147355	RHPYPUQCIVHQQU-CYBMUJFWSA-N	279.355	2.705	0	50	CFAA	
CC(C)C1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1	9195184	UUPHLAFIGRTRDS-WXRRBKDZSA-N	269.385	2.674	0	50	CFAA	
CNC1(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)CCCC1	2325768361	LPGYLIFIARMJLD-ZDUSSCGKSA-N	286.419	2.885	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1	30946	KKPWTOBMNDDGFL-LBPRGKRZSA-N	295.766	2.755	0	50	CFAA	
CCOC(=O)[C@H](C(=O)Nc1ccccn1)C1CCCCC1	197296	OVMWZBLNHFYYHG-AWEZNQCLSA-N	290.363	2.780	0	50	CFAA	
COc1ccc(N2Cc3ccc(OC)c(OC)c3C2=O)cc1	244428	AHSXTFGNZQBZNY-UHFFFAOYSA-N	299.326	2.873	0	50	CFAA	
CC(=O)Nc1cccc2c1C(=O)N(c1ccccc1C)C2=O	285213	SHSSMEVDQFCWAV-UHFFFAOYSA-N	294.310	2.754	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N1C[C@@H](C)O[C@H](C)C1	397165	IPPDSHNCGAYDJL-CHWSQXEVSA-N	262.353	2.945	0	50	CFAA	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21	406649	WNNSMMJBBOPPOT-UHFFFAOYSA-N	269.659	2.512	0	50	CFAA	in-vitro
CCCc1nnc(NC(=O)CNc2ccc(F)cc2)s1	1203826	WUVLYGVFHQIPIF-UHFFFAOYSA-N	294.355	2.680	0	50	CFAA	
COCCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1	1891365	WFVVRZIURQXWHC-UHFFFAOYSA-N	299.326	2.742	0	50	CFAA	
CCOC(=O)N1CCN(c2cccc(Cl)c2)CC1	2773365	SAASTLCYJBDGAX-UHFFFAOYSA-N	268.744	2.619	0	50	CFAA	
CCCCCCC(=O)NC(=O)NCc1ccccc1	2897723	BMIFILSNDKJDBF-UHFFFAOYSA-N	262.353	2.983	0	50	CFAA	
COC[C@@H](C)NC(=O)Cc1coc2cc(C)cc(C)c12	4821157	WNJLAHQMXLRUDL-GFCCVEGCSA-N	275.348	2.743	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1	4840077	ZBYADHWATHKNFT-UHFFFAOYSA-N	283.331	2.991	0	50	CFAA	
Cc1ccc2cc(CNC3CC3)c(N(C)C)nc2c1	6034472	OIDBXLQCAXRWGU-UHFFFAOYSA-N	255.365	2.861	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)o1	225199097	YYQRDTSEBYZFNO-AVGNSLFASA-N	291.347	2.534	0	50	CFAA	
O=C(OCc1ccccc1)N1[C@H]2CC[C@@H]1C[C@@H](CO)C2	100218331	BYTYNVIRGLRSME-QKDCVEJESA-N	275.348	2.559	0	50	CFAA	
Cc1nc(CC(=O)NCc2sccc2C)cs1	25677480	IMQDYPFJZIDDKE-UHFFFAOYSA-N	266.391	2.680	0	50	CFAA	
C[C@@H](c1cccs1)N(C)Cc1cnn2cccnc12	67868122	AYWGWJVQSMZISL-NSHDSACASA-N	272.377	2.984	0	50	CFAA	
O[C@@H](Cc1ccccc1)C1CCN(CC(F)F)CC1	20206166	ILGBLEHQJOONFP-AWEZNQCLSA-N	269.335	2.567	0	50	CFAA	
C[C@@H]1COCC[C@@H]1C(=O)N1CC(C)(C)[C@H]1c1ccncc1	349756961	ITFITYJIVMQLDF-VHDGCEQUSA-N	288.391	2.664	0	50	CFAA	
CCC[C@H](C(=O)N1Cc2cnc(CC)nc2C1)n1cccc1	67983361	XNXQYYOSKNEQLV-OAHLLOKOSA-N	298.390	2.724	0	50	CFAA	
O=C1CC[C@@H](CCNCc2cccc(F)c2)N1CC1CC1	20206307	WMFCFPPAXPYTBI-INIZCTEOSA-N	290.382	2.706	0	50	CFAA	
FC(F)(F)CCN1CCC[C@@H](Cn2ccnc2)C1	67649859	KYFZXHCXGSZBBK-LLVKDONJSA-N	261.291	2.548	0	50	CFAA	
CCN1C(=O)O[C@@](C)(CCc2ccccc2)[C@@]1(C)O	117334	SBWBIAMQMZZGPM-LSDHHAIUSA-N	263.337	2.559	0	50	CFAA	
CCc1nccn1CCC(=O)N1C[C@H]2CC=C(C)C[C@H]2C1	71754788	SGERDPSNMHZPMG-CABCVRRESA-N	287.407	2.650	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1N[C@@H]1CCC[C@@H](C2CC2)C1	328634394	MTLNZLFHPOIYQG-WCVJEAGWSA-N	289.423	2.809	0	50	CFAA	
CCc1ncnc(N2CCCC[C@H]2c2ccnn2C)c1F	253425712	CBYAIHVOTWOTAK-ZDUSSCGKSA-N	289.358	2.643	0	50	CFAA	
COc1ccncc1Cn1c(C(=O)O)cc2ccccc21	314853227	VTGLTVTULOCNNJ-UHFFFAOYSA-N	282.299	2.791	0	50	CFAA	
C=CC(=O)N(Cc1ccc(N2CCC[C@H]2C)nc1)C(C)C	328599288	RGLJSURZHWHDJN-CQSZACIVSA-N	287.407	2.993	0	50	CFAA	
Cc1nc(CN2CC[C@H](O)c3ccccc3C2)oc1C	374814290	AGVADTSFTPQAOK-HNNXBMFYSA-N	272.348	2.731	0	50	CFAA	
COC(=O)[C@H](F)CSc1ncc(C(C)(C)C)o1	130322580	BBGRKYYAKMRHJL-SSDOTTSWSA-N	261.318	2.575	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)C[C@@H](C)c2ccccc2C)C1	158914168	YNVORQFCQSCTQT-CVEARBPZSA-N	288.435	2.947	0	50	CFAA	
CCc1cc(N2CCc3ccc(F)cc3C2)n2nccc2n1	72419563	JRNNCRPQHOWLGH-UHFFFAOYSA-N	296.349	2.994	0	50	CFAA	
Cc1ncc(CN2CC3(CCOCC3)[C@H]2C2CC2)s1	336595491	UAMLIYOTSGFKGD-CQSZACIVSA-N	278.421	2.843	0	50	CFAA	
OC1(c2cccnc2)CCN(Cc2ccc(Cl)o2)CC1	216476126	MHGJFBHQAGKVBS-UHFFFAOYSA-N	292.766	2.812	0	50	CFAA	
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)c1ccncc1Cl	73054478	BIKRKFWPOGKPOR-MRVPVSSYSA-N	292.770	2.576	0	50	CFAA	
CCn1cc([C@@H](O)C(Cl)(Cl)Cl)c(C)n1	74934397	HLQIECJEEDTOBY-SSDOTTSWSA-N	257.548	2.615	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)o1	238000623	MNXBUPWHSLQAPE-ZDUSSCGKSA-N	299.326	2.683	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@@H]1C[C@H]1Cc1ccccc1	263290185	VPJGZRVQSFWESN-IAGOWNOFSA-N	286.419	2.514	0	50	CFAA	
C[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	44547139	RPHRJSPXJCPPIP-ZYHUDNBSSA-N	279.336	2.973	0	50	CFAA	
Cc1ccc(-n2nc3c(nc2=O)[nH]c2ccccc23)cc1	43191087	GCVRBTWKXGTPLV-UHFFFAOYSA-N	276.299	2.570	0	50	CFAA	
O=C(NC[C@@H]1C[C@H](F)CN1)c1ccccc1-c1ccccc1	82148403	YWIAKPUDSWVZFK-GJZGRUSLSA-N	298.361	2.783	0	50	CFAA	
CSc1ccc(CN(C)CCN2CCCCC2=O)cc1	97495385	BWANQEXOXCXYQV-UHFFFAOYSA-N	292.448	2.853	0	50	CFAA	
CN1CCCCC[C@@H]1C(=O)NCc1cccc(Cl)c1F	97578661	DLICXYKBBMAWGX-CYBMUJFWSA-N	298.789	2.970	0	50	CFAA	
Cc1nn(C)c2nc(N(C)CCC3CCOCC3)sc12	95520117	QDFNSSCAFMECEQ-UHFFFAOYSA-N	294.424	2.591	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(c2nccnc2C)C1	91650488	MVJMRARFXJDSCA-MRXNPFEDSA-N	275.396	2.720	0	50	CFAA	
CC(C)c1nn(C)cc1-c1noc(C2(O)CCCCC2)n1	293051879	PIXIVTYZFGXIQC-UHFFFAOYSA-N	290.367	2.745	0	50	CFAA	
CCOC(=O)c1cnc(Cl)cc1Br	238272538	VBSPRZMIFJQURI-UHFFFAOYSA-N	264.506	2.674	0	50	CFAA	
O=C(Nc1cccc(-n2cccn2)c1)c1cncs1	339250967	OYAUYUQKSHIDHB-UHFFFAOYSA-N	270.317	2.581	0	50	CFAA	
CNc1ccccc1C(=O)NC[C@@](C)(O)C1CCCCC1	293654613	HERHNNXVKAJNLA-QGZVFWFLSA-N	290.407	2.789	0	50	CFAA	
Cc1n[nH]c(C)c1CCC(=O)N1Cc2ccccc2C1	96149095	RFUHFBFYJXOOKZ-UHFFFAOYSA-N	269.348	2.502	0	50	CFAA	
CCCNC(=O)[C@H](C)N(C)Cc1[nH]c2ccccc2c1C	244633696	GHXFOBYJGPEOOG-ZDUSSCGKSA-N	287.407	2.823	0	50	CFAA	
CCOC(=O)c1nnc(-c2cccc(F)c2)s1	259635136	ORGOZAHWSZTWIL-UHFFFAOYSA-N	252.270	2.521	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@@H]2C(=O)O	261509107	ZVLAJPFWOQGYPB-OPASDULOSA-N	269.341	2.545	0	50	CFAA	
Cc1ocnc1C(=O)NCc1nc2ccccc2n1C(C)C	265465295	CTVYAQXAFKKQRN-UHFFFAOYSA-N	298.346	2.844	0	50	CFAA	
Cc1ccc(C2(NC(=O)CCCc3cn[nH]c3)CC2)cc1	534666976	JMXCGCGUNILAIW-UHFFFAOYSA-N	283.375	2.846	0	50	CFAA	
CCCCS(=O)(=O)N[C@H](CC)c1cccc(C)n1	822880500	WYTZJYQKEHNBPY-GFCCVEGCSA-N	270.398	2.561	0	50	CFAA	
CC(C)(C)C(C)(C)NC(=O)NC[C@H](O)c1cccc(O)c1	584898415	POURHAJVEKTWTF-ZDUSSCGKSA-N	294.395	2.550	0	50	CFAA	
CC(C)Cc1nc(C2CCNCC2)n(CC(F)(F)F)n1	952974960	XKYXHCNOSWGOIE-UHFFFAOYSA-N	290.333	2.506	0	50	CFAA	
CC[C@H](C)[C@H](O)C(=O)N1CC[C@H](Cc2ccc(F)cc2)C1	271065132	WXZYFHXXUWWBLZ-BJJXKVORSA-N	293.382	2.624	0	50	CFAA	
CCn1nccc1CNc1nnc(-c2sccc2C)o1	170594991	UKBQORVFZKWGQM-UHFFFAOYSA-N	289.364	2.935	0	50	CFAA	
CC(C)=CC(=O)N[C@H](CC(=O)O)c1ccccc1C	170592135	FQOZPLJIFXBCIY-CYBMUJFWSA-N	261.321	2.593	0	50	CFAA	
Cc1ccc(C)c(CS(=O)(=O)Cc2ccncc2)c1	170600091	AWNODCLUXGEVGW-UHFFFAOYSA-N	275.373	2.813	0	50	CFAA	
CCOc1ccccc1CNC(=O)[C@H]1CCCO[C@H]1C	189933685	VWHNSGXIFVMCRT-JSGCOSHPSA-N	277.364	2.517	0	50	CFAA	
COC(=O)C1CCC(N[C@@H](C)c2nc(C)cs2)CC1	192441554	IJZIDPVXKGSXHB-UNXYVOJBSA-N	282.409	2.834	0	50	CFAA	
C/C(=C\C(=O)N1CCCC[C@@H]1CN)c1ccccc1F	585086632	MHEVJYOACXYAIY-RSKUSDAESA-N	276.355	2.569	0	50	CFAA	
C=Cn1cc(CN[C@@H](c2ccccc2)[C@@H]2CCCO2)cn1	194270225	HAJROOKZDPAAQV-IRXDYDNUSA-N	283.375	2.994	0	50	CFAA	
C[C@H]1c2cccn2CCN1C(=O)c1cc2cccnc2[nH]1	570539206	CVQLSBVFJICITF-NSHDSACASA-N	280.331	2.581	0	50	CFAA	
c1cc2nsnc2cc1NCc1noc(C2CC2)n1	1875282352	ZMSFOMHXIVAMPA-UHFFFAOYSA-N	273.321	2.564	0	50	CFAA	
CCc1cccc(CC)c1NC(=O)N1CCOCC1	396921	LFDOTRGINUIAJM-UHFFFAOYSA-N	262.353	2.676	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)NC[C@H]2CCCO2)cc1	255800	TWORYSIVMSFUFY-CQSZACIVSA-N	261.365	2.893	0	50	CFAA	
CN(Cc1ccoc1)C[C@H]1Cc2ccccc2CN1C	1506402383	QUSLZYUBBUSLOZ-QGZVFWFLSA-N	270.376	2.768	0	50	CFAA	
CCCc1cnc(C)nc1N1CC(n2nc(C)cc2C)C1	1529187172	OXBIFFJMZBRXRV-UHFFFAOYSA-N	285.395	2.612	0	50	CFAA	
CN(CCc1nc2ccc(Cl)cc2[nH]1)c1cnccn1	1529141994	VYOMOORAMCNCQU-UHFFFAOYSA-N	287.754	2.685	0	50	CFAA	
CCc1ccc(C(=O)N=c2[nH][nH]c(C)c2C)cc1Cl	1857531507	ICKRVIHMDMMZFD-UHFFFAOYSA-N	277.755	2.917	0	50	CFAA	
Cc1scnc1[C@@H](C)n1ccnc1-c1cnc[nH]1	1875248764	MXUGIXIMFNYEHA-MRVPVSSYSA-N	259.338	2.647	0	50	CFAA	
O=S(=O)(c1ccc(Br)cc1)C(F)(F)F	236001	BRNFLBCPGQCBQQ-UHFFFAOYSA-N	289.072	2.743	0	50	CFAA	in-vitro
CC(C)NCCOCCOc1cccc(Cl)c1	2981073	PBDJUSDVEROYSR-UHFFFAOYSA-N	257.761	2.733	0	50	CFAA	
COc1cc(C(F)(F)F)ncc1NC(=O)NCC1CC1	242183907	XCXNYMMILXFBFL-UHFFFAOYSA-N	289.257	2.641	0	50	CFAA	
Cc1cc(OC[C@H](O)CN2CCCC2)cc(C)c1Cl	3683255	FEJUJKCTEUMYFB-CYBMUJFWSA-N	283.799	2.792	0	50	CFAA	
CCC(C)(CC)NC(=O)c1ccc(C(=O)O)cc1F	262398024	NUNPQJKYHNTWKU-UHFFFAOYSA-N	267.300	2.832	0	50	CFAA	
O=C(O)C[C@H](CN1Cc2ccccc2C1=O)c1ccccc1	1738810169	QOVWENSTGCXRNF-OAHLLOKOSA-N	295.338	2.901	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H]1CCCN1C[C@H]1CCCCO1	247084260	HFNMMTITZWRULZ-HUUCEWRRSA-N	277.412	2.743	0	50	CFAA	
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccco1	14834298	VTECWAWHLNPRLV-UHFFFAOYSA-N	284.315	2.768	0	50	CFAA	
CC(C)Oc1ccc(/C=C2\SC(=N)NC2=O)cc1	15015809	JEPHWGKULZYQLT-XFFZJAGNSA-N	262.334	2.612	0	50	CFAA	
NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1	169621139	NTJQPAASNHXPGP-UHFFFAOYSA-N	297.402	2.654	0	50	CFAA	in-vitro
CCc1nc(CN2CCCC[C@@H]2c2nccs2)n[nH]1	158112864	GMVDLJRLAJMDJD-SNVBAGLBSA-N	277.397	2.551	0	50	CFAA	
Clc1cnc(NCCCO[C@H]2CCOC2)c(Cl)c1	252494101	NKXWKILYZNHJRG-JTQLQIEISA-N	291.178	2.996	0	50	CFAA	
COc1ccc(C)cc1CCNC(=O)CC1(OC)CCC1	252484883	GJXVCAOTWMGOEN-UHFFFAOYSA-N	291.391	2.622	0	50	CFAA	
CO[C@@]1(C)C[C@H](NC(=O)CCCc2nccs2)C1(C)C	240551703	GVMALEWSZKBKRB-NHYWBVRUSA-N	296.436	2.786	0	50	CFAA	
Cc1ccc(Cn2cc(C[C@H](O)c3ccccc3)nn2)o1	849141958	GCNAHZVNPCHYEC-INIZCTEOSA-N	283.331	2.504	0	50	CFAA	
O[C@H](c1cccnc1)c1nccn1CC12CCC(CC1)C2	853690550	HSZHRXZOTNXUJV-GNHJJJEISA-N	283.375	2.940	0	50	CFAA	
C[C@@H](c1ccccn1)N1CCC([C@H]2NCC2(C)C)CC1	952876898	HICPBEFDLNSJPG-XJKSGUPXSA-N	273.424	2.853	0	50	CFAA	
Cc1ccc(-n2ccn(Cc3cc(C4CC4)no3)c2=O)cc1	952884066	TWEWNFAJQYOHBF-UHFFFAOYSA-N	295.342	2.861	0	50	CFAA	
Cc1ccc(CN2CCC[C@@H]2c2ccc(N)nn2)cc1F	886072025	YJJGJAJHWMACSD-OAHLLOKOSA-N	286.354	2.843	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)c1ccc(O)nc1C(C)C	2100483907	ZVLOEOSEFLDQIK-GFCCVEGCSA-N	292.379	2.552	0	50	CFAA	
CCc1ccc(S(=O)(=O)Nc2ccc(C)cn2)cc1	243450	AYDBMIQGMKLMES-UHFFFAOYSA-N	276.361	2.753	0	50	CFAA	
COc1cccc(OC)c1C(=O)n1cnc2ccccc21	304671	SYXCFOMLCAQSAN-UHFFFAOYSA-N	282.299	2.742	0	50	CFAA	
S=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)cc1	372173	KBCIQWVWQUKGQV-NSHDSACASA-N	270.785	2.805	0	50	CFAA	
O=C(O)CCCNC(=O)C(c1ccccc1)c1ccccc1	2279325	ZCAQCTMNYGNISF-UHFFFAOYSA-N	297.354	2.800	0	50	CFAA	
COC(=O)[C@@H](CC(=O)O)Cc1ccc2ccccc2c1	4284362	VPAQTPOPHRLQNX-CQSZACIVSA-N	272.300	2.646	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCC(O)CC1	4988811	OFJZFXNGLMNVIA-UHFFFAOYSA-N	271.360	2.805	0	50	CFAA	
COc1cc(S(=O)(=O)NC2CCCC2)c(C)cc1C	6701373	XSSATNMJFNJTMU-UHFFFAOYSA-N	283.393	2.533	0	50	CFAA	
CCOC(=O)CSc1nc2ccc(OCC)cc2[nH]1	7089754	UYRGANBPCCNPQR-UHFFFAOYSA-N	280.349	2.617	0	50	CFAA	
COc1ccc(CNC(=O)c2ccc(C)cc2)cc1OC	7264941	HAFQDDCYHGLLFL-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CCOc1cccc(NC2CCC(NC(C)=O)CC2)c1	133731739	BZQKGRXFPNXGDG-UHFFFAOYSA-N	276.380	2.945	0	50	CFAA	
Cc1cc(CN2CCC([C@@H](O)CC(C)C)CC2)nc(C)n1	20516072	ZTSFISCCIFNFOA-KRWDZBQOSA-N	291.439	2.712	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CCCC[C@H]12	310011905	ZTGUWOMBPDTTMH-IINYFYTJSA-N	269.341	2.641	0	50	CFAA	
CC[C@@H](NS(=O)(=O)CC1CCCC1)c1nccs1	178346260	LQKSLZUSTNLLGJ-LLVKDONJSA-N	288.438	2.704	0	50	CFAA	
Cc1ncnc2c1ncn2-c1cccc(OC(C)C)c1	65407956	CEQXHUAGJYMWCC-UHFFFAOYSA-N	268.320	2.911	0	50	CFAA	
Clc1ncc(Br)nc1Br	66322792	WNZURIDUDWMEKQ-UHFFFAOYSA-N	272.327	2.655	0	50	CFAA	in-vitro
Cc1[nH]nc(CCC(=O)NCC2=CCCCC2)c1C	67641629	FHLOUTYTPBLJAV-UHFFFAOYSA-N	261.369	2.576	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	35805609	ANQOBBWNAJLECS-MGPQQGTHSA-N	291.391	2.652	0	50	CFAA	
C[C@H]1N(c2nc3ccccc3[nH]2)CCC12CCOCC2	253430178	QBQASHFTGBUEBY-GFCCVEGCSA-N	271.364	2.958	0	50	CFAA	
Cc1csc([C@@H](C)CNC(=O)CCc2ccncc2)n1	184700741	FTVSWPGXQRKBDS-NSHDSACASA-N	289.404	2.699	0	50	CFAA	
CN(Cc1csc2ccccc12)C(=O)C1(C(=O)O)CC1	154798718	ZTMVANRGLGFLJO-UHFFFAOYSA-N	289.356	2.725	0	50	CFAA	
Cc1ccc(-c2nnc(CN(C)C(=O)c3ccco3)o2)cc1	33359529	LGBZIZRSVNNNAU-UHFFFAOYSA-N	297.314	2.910	0	50	CFAA	
CSc1ncc(CN(C)CC[C@@H]2CCCCO2)cn1	216149315	FBWQSGKRXROVLS-ZDUSSCGKSA-N	281.425	2.590	0	50	CFAA	
CCn1nc(C)c(CCNc2cc(C)nc3ccnn23)c1C	72422024	CQJIPKQEKIHLED-UHFFFAOYSA-N	298.394	2.526	0	50	CFAA	
CCn1nccc1NC(=O)c1cc2ccccc2[nH]1	338954662	KBMQORACYAQZOE-UHFFFAOYSA-N	254.293	2.637	0	50	CFAA	
CCC(CC)NC(=O)c1ccc(Cn2ccnc2)cc1	72436914	RHBCRKODIIRWMY-UHFFFAOYSA-N	271.364	2.850	0	50	CFAA	
C[C@]1(C(=O)N2CCOc3cccc(F)c3C2)CC1(F)F	335024582	ZYRYQLFSJHOFNF-CYBMUJFWSA-N	285.265	2.592	0	50	CFAA	
Cc1csc([C@@H](C)NC(=O)CCCN2CCCCC2)n1	73313030	YTORVWQMAONPMA-CYBMUJFWSA-N	295.452	2.895	0	50	CFAA	
Cc1noc(C)c1CN1CC(c2nc3ccccc3[nH]2)C1	216199702	KNZZFOFSAWKGGX-UHFFFAOYSA-N	282.347	2.767	0	50	CFAA	
CCCc1cc(N2CC(c3ccccn3)C2)nc(C)n1	71746889	NULDYZWJEJJQPY-UHFFFAOYSA-N	268.364	2.736	0	50	CFAA	
CCc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1	136309100	SODOADSCSMKAGQ-DDHJSBNISA-N	287.359	2.934	0	50	CFAA	
FC(F)(F)c1cc(CN2CCCC[C@H]2c2ncc[nH]2)[nH]n1	333120795	UZSZAWIRFASBNN-JTQLQIEISA-N	299.300	2.879	0	50	CFAA	
CCc1oc2ccccc2c1C(=O)N[C@@H]1CCOC1	179079051	QBFWWNUCBCIVJC-SNVBAGLBSA-N	259.305	2.514	0	50	CFAA	
Cc1ccc(-c2cccc(C(=O)NC(C)(C)CO)c2)cn1	426563488	XBBRZUHWGSPXPT-UHFFFAOYSA-N	284.359	2.558	0	50	CFAA	
COc1cccc(C)c1NC(=O)NCCCC(C)(C)CO	95504220	SJHRMZKKIJICIU-UHFFFAOYSA-N	294.395	2.924	0	50	CFAA	
CCc1cc(NCCCc2nc3ccccc3n2C)ncn1	95368990	UOOJCXKXMNRCIC-UHFFFAOYSA-N	295.390	2.970	0	50	CFAA	
COc1cccc(C)c1-c1nc(-c2cccnn2)no1	91621434	LVQXXIRZEHBQOD-UHFFFAOYSA-N	268.276	2.511	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N([C@H]2CC[C@@H](N)CC2)C1	244873274	WNDCJTAFORDPQO-JZXOWHBKSA-N	286.419	2.837	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc2cc[nH]c2c1	248146563	SBPSTKIOKIZLLH-IAGOWNOFSA-N	297.402	2.867	0	50	CFAA	
CC[C@H](CSC)NC(=O)N1C[C@H]2CCC[C@H]2C1	181452740	AJTCPXYEZRAPKY-GRYCIOLGSA-N	256.415	2.570	0	50	CFAA	
CCc1nn2c(c1C(=O)NC1CC1)N[C@H](c1ccccc1)C2	263615764	FDHKUCWJJSXGBF-AWEZNQCLSA-N	296.374	2.505	0	50	CFAA	
CN(Cc1nccn1Cc1ccccc1)C(=O)C1CC=CC1	362022514	HEGGEGQKXHZBJW-UHFFFAOYSA-N	295.386	2.856	0	50	CFAA	
COc1ccc(CNC2CC2)cc1OCCc1ccccn1	299773867	GNQUESBIVKTYCK-UHFFFAOYSA-N	298.386	2.964	0	50	CFAA	
COCc1nc([C@@H]2CCCO2)n(CCc2ccccc2)n1	824490498	AGLOOPFFDQCRBZ-AWEZNQCLSA-N	287.363	2.519	0	50	CFAA	
Clc1cccc(OC2CN(CC[C@H]3CCOC3)C2)c1	670457208	JMEOLMNVSDOZAB-LBPRGKRZSA-N	281.783	2.830	0	50	CFAA	
CCOC(=O)c1csc(-c2ccccc2OC)n1	44136760	BKXAMRGQLUBAPE-UHFFFAOYSA-N	263.318	2.995	0	50	CFAA	in-vitro
CCc1nc(C)c(CN[C@H](C)c2nc(C(C)C)no2)[nH]1	952864196	IZFKSVSOWKAFJH-SNVBAGLBSA-N	277.372	2.638	0	50	CFAA	
Cc1nc(=NCc2ccc3c(c2)nc(C)n3C2CC2)s[nH]1	408524796	ZHHDYWMIJQGQOA-UHFFFAOYSA-N	299.403	2.874	0	50	CFAA	
COc1ccc(OC(F)F)c(CNc2ncc(F)cn2)c1	301775860	LGFVSRKANRVXDW-UHFFFAOYSA-N	299.252	2.838	0	50	CFAA	
COc1ccccc1-c1cc(N(C)C[C@@H]2CCOC2)n[nH]1	169992141	DWVWJROTLNSVFV-LBPRGKRZSA-N	287.363	2.558	0	50	CFAA	
COCc1ccc(C(=O)O[C@@]2(C)CCSC2)cc1	170596455	UEIUQKAJTAMWJC-AWEZNQCLSA-N	266.362	2.885	0	50	CFAA	
CCC(CC)(CC)S(=O)(=O)[C@H](C)C(=O)NC(C)(C)C	170614030	ZWZCNLZDABSHRY-LLVKDONJSA-N	291.457	2.673	0	50	CFAA	
Cc1ccc2oc(N3C[C@H](C)C(O)[C@@H](C)C3)nc2c1	664350028	OLGVNUXPCMLZDF-QWRGUYRKSA-N	260.337	2.589	0	50	CFAA	
CCN(CC)CC(=O)NC(C)(C)CCc1ccccc1	589581307	GJSZHQJOVJISIG-UHFFFAOYSA-N	276.424	2.856	0	50	CFAA	
Cc1ccc(O)c(NC(=O)[C@@]2(c3ccccc3)CCCN2)c1	1616031335	LPWJRNQLYDRYPY-SFHVURJKSA-N	296.370	2.918	0	50	CFAA	
COC[C@H]1CCN(Cc2ccc3ncccc3c2)C1	215218537	QMNWQAMPEZDRNR-AWEZNQCLSA-N	256.349	2.703	0	50	CFAA	
C[C@@]1(CO)CCCN(C(=O)c2sccc2Cl)C1	218810445	PJWOTXNSQIXNOC-GFCCVEGCSA-N	273.785	2.636	0	50	CFAA	
Cc1cc(C)n(C(=O)COc2ccc(C)c(C)c2)n1	2549281	TZOAVAGZBWERGJ-UHFFFAOYSA-N	258.321	2.836	0	50	CFAA	
COc1ccc(C(=O)c2cnc3ncccn23)cc1Cl	4248582	YQUYYSKSBNBNRV-UHFFFAOYSA-N	287.706	2.622	0	50	CFAA	
COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O	5999157	MUYAUELJBWQNDH-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic,in-vitro
O=C(NCc1ccc2c(c1)OCO2)c1cc(F)ccc1F	16493441	DOOGZSXBGRTJID-UHFFFAOYSA-N	291.253	2.624	0	50	CFAA	
Cc1cnccc1-c1cccc(-c2ccn(CCO)n2)c1	19336159	PLZOQKRSKMBLPQ-UHFFFAOYSA-N	279.343	2.913	0	50	CFAA	
CN1CC[C@H](n2ccnc2-c2cc3ccccc3o2)C1=O	1857672021	FBKNDUKQUWLVDQ-LBPRGKRZSA-N	281.315	2.700	0	50	CFAA	
CCOc1cc(-c2nccn2-c2cnn(C)c2C)ccc1O	1857705354	DEZQUNRDXWRNCE-UHFFFAOYSA-N	298.346	2.686	0	50	CFAA	
CC(C)CCCN1C(=O)[C@@]2(CCNC2)c2ccccc21	1875246420	GHAJWESERAVBOM-QGZVFWFLSA-N	272.392	2.701	0	50	CFAA	
CC(=O)N1CCC(Cn2ccnc2-c2ccc(C)o2)CC1	1875247476	WSWAUXYVRLAKES-UHFFFAOYSA-N	287.363	2.710	0	50	CFAA	
CCS(=O)(=O)c1ccc(N2CCCC3(CC3)C2)cc1	225523594	GHUCLGDKYZPUPY-UHFFFAOYSA-N	279.405	2.861	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)CCc2ccc(Cl)cc2)C1	237524175	FEGIAOOQDTXYPZ-OAHLLOKOSA-N	295.766	2.596	0	50	CFAA	
CCCc1cnc(NC(=O)[C@@H]2O[C@H](C)C[C@H]2C)s1	253396119	ZSNHIJDNPYTACR-FXPVBKGRSA-N	268.382	2.848	0	50	CFAA	
COCC[C@H](NC(N)=O)c1ccc(Cl)c(Cl)c1	253416534	OIEOOKOWOGDVQT-JTQLQIEISA-N	277.151	2.739	0	50	CFAA	
Cc1cnc(C(=O)N2CCCC[C@H]2c2cn[nH]c2)c(C)c1	780614279	BBIAOIBFSYMIJQ-AWEZNQCLSA-N	284.363	2.789	0	50	CFAA	
COc1ccc(-c2ccnc(N3CCOCC3)c2)c(F)c1	904907863	OYOZASXGHJLQNN-UHFFFAOYSA-N	288.322	2.733	0	50	CFAA	
CC(C)c1nccnc1NC(=O)[C@H]1Cc2ccccc2O1	906436979	GTWGXBGPQSITFN-CYBMUJFWSA-N	283.331	2.542	0	50	CFAA	
Cc1nc([C@@H](NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)c2ccccc2)no1	1875296587	DYVMNAUKSWYFHG-YJNKXOJESA-N	297.358	2.630	0	50	CFAA	
Cc1nc(C(C)C)ncc1C(=O)N(C)c1ccc(F)cn1	1774725076	QGLVYPKLWBOGFC-UHFFFAOYSA-N	288.326	2.719	0	50	CFAA	
COCc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1	1776005383	DXWXHZQZDNIXEF-UHFFFAOYSA-N	257.215	2.637	0	50	CFAA	
C[C@H]1CCCC[C@H]1N1CCN(Cc2ccncc2)CC1	22146153	YQKCXKYTYWMMKM-DOTOQJQBSA-N	273.424	2.778	0	50	CFAA	
CC1(C)CCC(CN2CCC[C@@H]2C(=O)NC2CC2)CC1	350971547	NCJDWYLSGXNDKK-OAHLLOKOSA-N	278.440	2.946	0	50	CFAA	
C[C@H](c1ccccc1)n1c(S)nnc1-c1cnccn1	6166723	RIIZUAIQADLACE-SNVBAGLBSA-N	283.360	2.633	0	50	CFAA	
N[C@@H]1CCC[C@@H]1CNC(=O)NC1CCCCCCC1	2325752563	VPKDUYNZLYNKPW-TZMCWYRMSA-N	267.417	2.526	0	50	CFAA	
CN(C(=O)[C@@H](O)c1cccnc1)[C@H]1C[C@H](c2ccccc2)C1	2325782547	GTWLCQCYCILBIL-ULQDDVLXSA-N	296.370	2.520	0	50	CFAA	
CC(C)(F)[C@](C)(F)C(=O)Nc1cccc(-n2nccn2)c1	2325818295	OBDOQPKUXIFYQY-CQSZACIVSA-N	294.305	2.682	0	50	CFAA	
COc1cccc([C@H]2NCCc3cc(OC)c(OC)cc32)c1	89363	YXWSSJFORTVBKI-GOSISDBHSA-N	299.370	2.948	0	50	CFAA	
CS(=O)(=O)Nc1ccc(Oc2ccccc2)cc1	283705	SWCXTFFDWNHRFR-UHFFFAOYSA-N	263.318	2.850	0	50	CFAA	
Cc1ccccc1C(=O)NC[C@@H]1COc2ccccc2O1	613338	SQKDAZCIMPNQJK-CYBMUJFWSA-N	283.327	2.565	0	50	CFAA	
O=C(O)CCCC(=O)c1ccc(Br)cc1	2567563	YWKKQTFYOQBCBE-UHFFFAOYSA-N	271.110	2.887	0	50	CFAA	
CN(C)CCCN1CC[C@H](c2ccccc2)CCC1=O	2356165334	CQCONZVFWYJRSE-MRXNPFEDSA-N	274.408	2.734	0	50	CFAA	
CCOc1ccc(NC(=O)CCn2cccc2)cc1	4099347	DLTGEGLTKANYFW-UHFFFAOYSA-N	258.321	2.916	0	50	CFAA	
O=C(c1ccccc1)N1N=C(C2CC2)C[C@@]1(O)C(F)(F)F	4840711	MPHMXJPZWOKBLE-CYBMUJFWSA-N	298.264	2.549	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CNC1CCCCC1	4867641	DGCMPPHCVDJNTH-OAHLLOKOSA-N	263.381	2.657	0	50	CFAA	
CCCCS(=O)(=O)Nc1ccccc1OC(F)F	6706496	TXQAGORYIFKVSH-UHFFFAOYSA-N	279.308	2.830	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc(F)cc1)[C@H]1CCCO1	6730067	IHMKNVSIFSXTEP-JOYOIKCWSA-N	252.289	2.515	0	50	CFAA	
CCCN(CCO)C/C(Cl)=C/c1ccccc1	55292222	LJULLFPIKVTYIM-KAMYIIQDSA-N	253.773	2.971	0	50	CFAA	
Cc1sc(NC(=O)/C=C\C(=O)O)nc1-c1ccccc1	100107065	NIKQIHPYMBSKRA-FPLPWBNLSA-N	288.328	2.698	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1ccc(-n2cncn2)cc1	65497482	JBTPFVAHHFJGBJ-ZDUSSCGKSA-N	288.395	2.561	0	50	CFAA	
CC1CCN(C(=O)c2cccc(-n3ccnc3)c2)CC1	117742563	UDVKRKBZILWGJI-UHFFFAOYSA-N	269.348	2.744	0	50	CFAA	
CSc1ccc([C@H]2CC(=O)Nc3[nH]nc(C)c32)cc1	35171123	ROEAVTPFVRRZKT-LLVKDONJSA-N	273.361	2.914	0	50	CFAA	
NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2	106317	WUXSRILVTCNVAY-UHFFFAOYSA-N	286.356	2.588	0	50	CFAA	
CN(C)c1ccc([C@@H](O)C(=O)c2ccccc2)cc1	242256	DGPYFXUBTULRPD-MRXNPFEDSA-N	255.317	2.669	0	50	CFAA	
O=CN1N=C(c2ccccc2)C[C@H]1c1ccccc1	297986	XHYQPRJMTYEZCI-INIZCTEOSA-N	250.301	2.994	0	50	CFAA	biogenic
CCOC(=O)[C@H](Cc1c(F)cccc1Cl)C(C)=O	1387023	SGOJPVRMUVLHEJ-SECBINFHSA-N	272.703	2.790	0	50	CFAA	
CC[C@@H](C)NC(=O)NC(C(F)(F)F)C(F)(F)F	2975516	JJMIZFIRKGFFBT-SCSAIBSYSA-N	266.185	2.577	0	50	CFAA	biogenic
C[C@@H]1Cc2ccccc2N1C[C@@H](O)COCc1ccco1	229708668	VOGZSCZHBAPNAO-UKRRQHHQSA-N	287.359	2.608	0	50	CFAA	
Clc1ccc2c(c1)CN(C[C@H]1CCOC1)CCO2	216531334	WDIPNZFCELMYOO-LLVKDONJSA-N	267.756	2.571	0	50	CFAA	
Cc1c(C(=O)NC[C@@]2(C)CCCO2)cnn1C1CCCC1	123894227	WZCRZNMWFFBBCP-MRXNPFEDSA-N	291.395	2.606	0	50	CFAA	
CC[C@H](C)OCC(=O)N1CCCC[C@@H](SC)C1	152159348	DRYPJOMPLQSPRK-NWDGAFQWSA-N	259.415	2.546	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)Nc1cccc2c[nH]nc12	336111057	OLNHOHHXQFEXPL-DGCLKSJQSA-N	273.336	2.707	0	50	CFAA	
C[C@H](C(=O)O)c1ncc(C(F)(F)F)cc1Cl	126343549	AKYCPSJVUBPJTL-BYPYZUCNSA-N	253.607	2.942	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21	367139207	VLRYZSMTGWYKRO-OAGGEKHMSA-N	291.416	2.747	0	50	CFAA	
CC1(c2nc(Cc3cncs3)no2)CCC(=O)CC1	333890771	YRPLVXFNICMADG-UHFFFAOYSA-N	277.349	2.518	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N3CC(C)C3)cc2c1	334188706	IMXVEJCUPPTYCF-UHFFFAOYSA-N	254.333	2.944	0	50	CFAA	
CC1(C)CN(C(=O)c2cnc(C3CC3)[nH]2)[C@H]1C1CC1	335414418	HCTHZIMBAYWAHW-LBPRGKRZSA-N	259.353	2.548	0	50	CFAA	
CC(C)CC(=O)Nc1ccc(NC(=O)[C@H](N)C(C)C)cc1	40834789	QRYXSLDXVNFJTK-OAHLLOKOSA-N	291.395	2.593	0	50	CFAA	
O=C(C[C@@H]1CCCOC1)N1CCC2(CCCC2)C1	193388930	LYVRNQDIRHPDAZ-ZDUSSCGKSA-N	251.370	2.596	0	50	CFAA	
COCc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)n[nH]1	426436562	OABKWCBUEPBNIO-LBPRGKRZSA-N	286.379	2.775	0	50	CFAA	
CN(Cc1ncc[nH]1)C(=O)NC1CCCCCCC1	426545487	VNEYMHNWYLMHKA-UHFFFAOYSA-N	264.373	2.664	0	50	CFAA	
CC[C@H](C)CCNC(=O)N1CC(n2nc(C)cc2C)C1	426526327	XZBGMDVYNMPGHB-NSHDSACASA-N	278.400	2.502	0	50	CFAA	
C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)c1ccc2c(c1)OCO2	239761738	CKGOKSSDGXGNIS-HBYGRHMLSA-N	275.348	2.970	0	50	CFAA	
Cc1nc[nH]c1C(=O)NCCc1ccccc1C(F)(F)F	97213339	BMWKXLDXGOYWSE-UHFFFAOYSA-N	297.280	2.709	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CCCOCC3)[nH]c12	91461555	ZHBFWBUIYGHENI-UHFFFAOYSA-N	286.375	2.956	0	50	CFAA	
CCSCCNC(=O)c1c[nH]nc1-c1cccc(F)c1	91691725	QYIFWBAJEAFSHG-UHFFFAOYSA-N	293.367	2.699	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1C[C@@H]31	239174285	PRRIKTGPPBAHAR-WCBJTDJXSA-N	299.757	2.898	0	50	CFAA	
COc1ccc(C[C@@H]2CC(=O)N(c3ccccc3)C2)cn1	240936851	SEVVAGQFAHQVMN-CQSZACIVSA-N	282.343	2.686	0	50	CFAA	
CC(C)(C)c1noc(-c2cnn(-c3ccncc3)c2)n1	295986695	RNELZMRTTCZQAJ-UHFFFAOYSA-N	269.308	2.615	0	50	CFAA	
CCCC[C@@H](NS(=O)(=O)CCC)c1cccnc1	534647226	AFLUPCUQJDIIRX-CYBMUJFWSA-N	270.398	2.642	0	50	CFAA	
CN(C[C@H]1Cc2ccccc2O1)C(=O)c1cccn1C1CC1	299782925	DZLIUWVXDRFVPA-OAHLLOKOSA-N	296.370	2.899	0	50	CFAA	
Cc1noc(C)c1CC(=O)Nc1ccc2c(c1)C[C@@H](C)O2	822465311	FLHBKWMOBGCCOC-SECBINFHSA-N	286.331	2.796	0	50	CFAA	
CCc1nc(C)c(CNC(=O)N2CC=C[C@@H]2CC)s1	822699228	FTTJIIBOTBMBFQ-NSHDSACASA-N	279.409	2.874	0	50	CFAA	
CCN(CCN(C)C)C(=O)NC1(c2ccccc2C)CC1	584885623	AMKFXMCEGPWYPO-UHFFFAOYSA-N	289.423	2.577	0	50	CFAA	
COC(=O)c1ccc(/C=C/Br)c(F)c1	685964795	UQJDOFFVBSWILI-SNAWJCMRSA-N	259.074	2.978	0	50	CFAA	
Cc1[nH]cnc1CN1CCC(OCc2ccccc2)CC1	244817157	SVEVGDPXYWBRKT-UHFFFAOYSA-N	285.391	2.899	0	50	CFAA	
CCOC(=O)c1ccc(I)c(C)c1	91303270	POCCTDZBWSWSQQ-UHFFFAOYSA-N	290.100	2.776	0	50	CFAA	in-vitro
CC(C)(C)C1=CCN(S(=O)(=O)c2ccco2)CC1	275452317	ITSZTDSNNVEVKK-UHFFFAOYSA-N	269.366	2.647	0	50	CFAA	
COC(=O)CCC(C)(C)NC(=O)CCc1ccsc1	170626669	XXNBELBRFYKQCK-UHFFFAOYSA-N	283.393	2.529	0	50	CFAA	
Cc1cc(-c2nc(CC(=O)Nc3ccccc3)no2)co1	188007693	OERDIJKGMDBCRF-UHFFFAOYSA-N	283.287	2.819	0	50	CFAA	
CC1(C)CN(C(=O)C[C@H]2CCCO2)CC2(CCCC2)O1	189372497	LIEDAMCDVBEBHI-CYBMUJFWSA-N	281.396	2.506	0	50	CFAA	
CC(C)(CC(=O)N1CC[C@@](C)(c2ccccc2)C1)C(=O)O	579435733	OJWYTCLEKHOPKH-QGZVFWFLSA-N	289.375	2.678	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](CN2CCC=C(F)C2)C1	584908436	RCDIHPWJPHTFPL-LBPRGKRZSA-N	284.375	2.803	0	50	CFAA	
CCC1CCN(C(=O)c2cn3c(n2)C[C@H](C)CC3)CC1	585129549	NJNXBLPQJYOIIE-GFCCVEGCSA-N	275.396	2.728	0	50	CFAA	
N[C@@H]1C[C@@H]2C[C@@H](C(=O)Nc3cnc4c(F)cccc4c3)C[C@@H]21	1615554620	VDARCQFJBXDEPK-YODMDTAWSA-N	299.349	2.686	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc3c2CNC3=O)cc1F	1616033915	TZLQSWQSDPNSAM-UHFFFAOYSA-N	284.334	2.798	0	50	CFAA	
OCCCSCCNc1ncc(Cl)cc1Cl	230774884	NTYYAVYOAUOGFX-UHFFFAOYSA-N	281.208	2.916	0	50	CFAA	
CCCOc1ccc(Cl)cc1CNCCCO	16527142	VUWQCMCRXWKLNL-UHFFFAOYSA-N	257.761	2.601	0	50	CFAA	
COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O	13541228	ANNNBEZJTNCXHY-NSCUHMNNSA-N	258.273	2.982	0	50	CFAA	biogenic,in-vitro
O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCCC1	5714605	BJOMGGYHAAZSHU-VMPITWQZSA-N	294.807	2.850	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccc3c(c2)OCO3)C1	13320104	BSPFBBCBBOJDGK-PHIMTYICSA-N	276.336	2.925	0	50	CFAA	
Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1	19363656	TTXIFFYPVGWLSE-UHFFFAOYSA-N	288.341	2.959	0	50	CFAA	
COC[C@H](C)NC(=O)/C=C/c1ccccc1Cl	4551502	IIWPZDUVPKBCON-JARNTUPDSA-N	253.729	2.504	0	50	CFAA	
CCc1nnc(CNC(=O)C2(c3ccccc3)CCCC2)o1	346791117	GVTCNONJVJKMOS-UHFFFAOYSA-N	299.374	2.760	0	50	CFAA	
Cc1ccccc1C1(CNCc2cncn2C)CCOCC1	237698915	PBJRCKPOXYAPRZ-UHFFFAOYSA-N	299.418	2.567	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)CC1CC1	267468187	SFXSRAWMIGGGMT-RHSMWYFYSA-N	286.419	2.813	0	50	CFAA	
O=C(Cc1c[nH]c2ccccc12)NOCc1ccccc1	3132774	MNWZDJMINCACBB-UHFFFAOYSA-N	280.327	2.958	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)N(C)C[C@@H]2CC2(C)C)cc1	857682642	GUSVKTGFVIZTJZ-ZDUSSCGKSA-N	286.375	2.929	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1nc2ccccc2n1C(F)F	863971197	IONFBVVHIVLCJN-QMMMGPOBSA-N	265.263	2.795	0	50	CFAA	
C[C@H]1N=C(c2ccncc2)c2c(sc3c2CCC3)NC1=O	1875281429	AODPFJXDIKBSBT-SECBINFHSA-N	297.383	2.810	0	50	CFAA	
Cc1ccc(N(C=O)Cc2cn(C3CC3)cn2)cc1	1875325822	UPOJSOWZLDFQNZ-UHFFFAOYSA-N	255.321	2.689	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C(=O)O)CC(C(C)(C)C)C1	1772717944	LRTCPDYXLJJFCR-UHFFFAOYSA-N	271.357	2.791	0	50	CFAA	
C[C@@H](NC(=O)c1nc[nH]c1C(F)(F)F)c1ccoc1	1775988054	PSCJYLQAYVNCMJ-ZCFIWIBFSA-N	273.214	2.513	0	50	CFAA	
Cc1cc(C(=O)Nc2nc3ccccc3n2CC2CC2)on1	928462698	JVZQGHGSQLAOMT-UHFFFAOYSA-N	296.330	2.995	0	50	CFAA	
c1ccc(-n2nnnc2SC2Cc3ccccc3C2)cc1	109714945	LMHMWUJFVHXOON-UHFFFAOYSA-N	294.383	2.922	0	50	CFAA	
CCOC(=O)CSc1nc(C)c2ccccc2n1	69410	CWDHKWDMENQUIH-UHFFFAOYSA-N	262.334	2.593	0	50	CFAA	
CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	101186	HOPIMRLEGMDEOG-UHFFFAOYSA-N	273.785	2.761	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1	116453	HYFQVGFGQQXGPH-UHFFFAOYSA-N	280.283	2.784	0	50	CFAA	
C[C@H](NS(=O)(=O)c1cccs1)c1ccccc1	170211	CYMOZMDLRXEQTP-JTQLQIEISA-N	267.375	2.788	0	50	CFAA	
FC(F)(F)c1cc(-c2ccccc2)n2ncnc2n1	236480	GWGPTHYWHIQUGT-UHFFFAOYSA-N	264.210	2.810	0	50	CFAA	
O=C(C1CCCCC1)N1CCn2c1nc1ccccc12	264794	YYIMQYSDVAZQTE-UHFFFAOYSA-N	269.348	2.963	0	50	CFAA	
CC(=O)c1cccc(NCn2nnc3ccccc32)c1	366081	NCTNTDGWEHZVJS-UHFFFAOYSA-N	266.304	2.704	0	50	CFAA	
C[C@@H](CN1CCCCC1)OC(=O)c1ccccc1F	375611	NMMKMJYWBKFVKJ-LBPRGKRZSA-N	265.328	2.857	0	50	CFAA	
COc1ccc(O[C@H](C)C(=O)Nc2cccc(C)n2)cc1	514294	YGUMGOJGOZXCDN-GFCCVEGCSA-N	286.331	2.805	0	50	CFAA	
Cc1ccc(N2CCN(C(=O)N3CCCC3)CC2)cc1C	611154	RQWPVXYQHUTVTL-UHFFFAOYSA-N	287.407	2.641	0	50	CFAA	
COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	895707	HMUJXQRRKBLVOO-CQSZACIVSA-N	286.283	2.813	0	50	CFAA	biogenic,in-vitro
CC(=O)c1cc2c(cc1NC(=O)c1ccccc1)OCCO2	4592877	BBCFKAVPAPCJHO-UHFFFAOYSA-N	297.310	2.913	0	50	CFAA	
CCc1c(C)nc2nnc(-c3ccc(C)cc3)n2c1O	6519520	FLKIRUJCHYPNRV-UHFFFAOYSA-N	268.320	2.676	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2cc(C)ccc2C)nc1	6706600	VLOTVOJUDIBWIZ-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
CC1(C)CC(=O)c2cnc(NC(=O)c3ccccc3)nc2C1	6782493	QLAKVQPLMWYOLQ-UHFFFAOYSA-N	295.342	2.884	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2cccc(F)c2)c1	8287778	HLEGEXNPSFMEAF-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	9217340	NSSFOJLZRUXZKV-UHFFFAOYSA-N	286.306	2.828	0	50	CFAA	
CCn1ccnc1[C@H]1OCC[C@@H]1NC1CC(C(C)C)C1	344257326	KDCPLQSWJOEPAG-WUCCLRPBSA-N	277.412	2.757	0	50	CFAA	
Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12	3872013	MSJODEOZODDVGW-UHFFFAOYSA-N	285.694	2.773	0	50	CFAA	biogenic,investigational
O=c1cc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)cc[nH]1	72138727	GYTHNPCLFHDPCX-MRXNPFEDSA-N	298.386	2.822	0	50	CFAA	
CCOC(=O)CN(C)[C@H]1CCO[C@H](c2ccc(F)cc2)C1	253392226	NMEQGSJOIDVXSA-GJZGRUSLSA-N	295.354	2.541	0	50	CFAA	
c1ccc(-c2cc(N3CCSCC3)n3nccc3n2)cc1	72150362	NFELDKYZRPHXJW-UHFFFAOYSA-N	296.399	2.950	0	50	CFAA	
O=C([C@@H]1CC(c2ccccc2)=NO1)N1CCC[C@@H]1C1CC1	363386386	OEOATPZPBUCHBB-CVEARBPZSA-N	284.359	2.581	0	50	CFAA	
c1ccc2nc(N3CCC(c4ncc[nH]4)CC3)cnc2c1	72411120	CLKDYFJBUZHYAH-UHFFFAOYSA-N	279.347	2.737	0	50	CFAA	
CO[C@@]1(C)CCCN(C(=O)c2cnn(C(C)C)c2C)CC1	335873048	BZCKPIWCLOYAMO-INIZCTEOSA-N	293.411	2.804	0	50	CFAA	
O=C(c1cc[nH]c1C1CC1)N1CC[C@H](O)c2ccccc2C1	376767462	JDGJBKXWFFCUFI-INIZCTEOSA-N	296.370	2.972	0	50	CFAA	
C[C@@H]1OCC[C@]1(C)NC(=O)Cc1ccccc1Cl	334411389	LEKCKOFQVHKTNF-HZMBPMFUSA-N	267.756	2.566	0	50	CFAA	
O=S1(=O)CCC2(CCN(C[C@H]3CC=CCC3)CC2)CC1	334550298	ROZZTCAPIDVWDF-HNNXBMFYSA-N	297.464	2.634	0	50	CFAA	
CC1(C)C[C@@H]1c1noc([C@H]2CCCN(C(=O)C3CC3)C2)n1	241701736	QKUYTQWCWVJLMU-NWDGAFQWSA-N	289.379	2.699	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)c1ccc2c(c1)CCCC2	223793465	HYGWRFVOOGVFAT-UHFFFAOYSA-N	283.375	2.869	0	50	CFAA	
C[C@H](C(=O)O)C(=O)N1CCC[C@H](C)c2ccccc21	263548071	IQWWLIRGSGFTHG-QWRGUYRKSA-N	261.321	2.638	0	50	CFAA	
Cc1nc(-c2cccc(C)c2F)c2cnn(C)c2n1	426551010	DJWLAUKOKAWYPN-UHFFFAOYSA-N	256.284	2.786	0	50	CFAA	
Cc1cccc(CCN2CCC(c3cc[nH]n3)CC2)n1	515837262	POFQVZXORKQQPK-UHFFFAOYSA-N	270.380	2.535	0	50	CFAA	
CC1(C)C[C@@]1(C(=O)N1Cc2c[nH]nc2C1)c1ccccc1	615129188	RZSCNTBRFMZAKP-KRWDZBQOSA-N	281.359	2.620	0	50	CFAA	
COc1c(C(=O)N2CCC2)ccc(Cl)c1Cl	2325810959	SSZPZSMBLQUXKT-UHFFFAOYSA-N	260.120	2.848	0	50	CFAA	
CSCc1nc(CNC(=O)[C@H]2CC2(C)C)cs1	97307462	IZSVMUVGACXPEW-SECBINFHSA-N	270.423	2.668	0	50	CFAA	
COC(=O)c1c(F)ccc(F)c1Br	238326726	KIEJIRZTQOYEMQ-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nc2c(s1)C[C@H](C(=O)O)CC2	96029262	GVHQFEJYCMAKHM-SSDOTTSWSA-N	298.364	2.680	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccccc1Cl)[C@@H]1C[C@@H]31	239174060	PEZUNMPHVSMCGS-XQLQCCRHSA-N	299.757	2.898	0	50	CFAA	
O=C(Nc1cccc2c1CCC2)N1CCCC[C@H]1CCO	96165658	BWALYIRKZWTVCC-AWEZNQCLSA-N	288.391	2.944	0	50	CFAA	
FC(F)(F)c1nc(-c2cncnc2)nc2c1CCCC2	97514239	AFNYLDZIMJRBDA-UHFFFAOYSA-N	280.253	2.831	0	50	CFAA	
C[C@@H]1CCC[C@H](OCC(=O)N2C[C@H]3CC[C@H]2C3)C1	245344158	XWORBKSHCHEWQM-RFGFWPKPSA-N	251.370	2.593	0	50	CFAA	
CC[C@@H](C)[S@](C)=NS(=O)(=O)c1ccc(C)cc1	252482394	DENLOKOXHJOTDO-BZNIZROVSA-N	273.423	2.914	0	50	CFAA	
Cc1nc2ccccc2n1CCC(=O)NCc1ccoc1	355745063	GIKJGXQRMJRIKA-UHFFFAOYSA-N	283.331	2.644	0	50	CFAA	
CC[C@H](C(=O)NCCc1ccccc1Cl)N(C)CC	822555061	AYOQIGLSDONSQT-CQSZACIVSA-N	282.815	2.729	0	50	CFAA	
Cc1ncc(C(C)C)c(NC[C@H]2CCCN(C)C2)n1	823770657	YHWRVALXDUMOJR-CYBMUJFWSA-N	262.401	2.662	0	50	CFAA	
Cc1ccc2c(=O)n(CCCc3c(C)noc3C)cnc2c1	584901966	GRVXCHGLASNAJS-UHFFFAOYSA-N	297.358	2.943	0	50	CFAA	
CCC(C)(C)NC(=O)[C@@H](C)Oc1ccc(F)cc1	49936597	OTQHZVGCLWAVHO-SNVBAGLBSA-N	253.317	2.898	0	50	CFAA	
CCCC[C@@H]1C=CCN1S(=O)(=O)c1ccccc1F	952869475	LIWSBDFTADSKHO-GFCCVEGCSA-N	283.368	2.945	0	50	CFAA	
CC[C@H](Cn1ccnc1)NC1CCC2(CCNCC2)CC1	952970834	BGCSXOKDAGURKO-OAHLLOKOSA-N	290.455	2.564	0	50	CFAA	
Cc1ccc(CN(Cc2nccc(N)n2)C2CC2)cc1C	269675825	CBINCQMIBCRPDC-UHFFFAOYSA-N	282.391	2.840	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@H]1CCCO[C@@H]1C(C)C	408474952	ZZVCPPHTAQIQLW-SMDDNHRTSA-N	280.368	2.935	0	50	CFAA	
CC[C@H]1CC[C@H](C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)O1	408474824	SFIZQRQNXDECTN-RQJABVFESA-N	283.412	2.511	0	50	CFAA	
CC(C)[C@@H]1C[C@H](Cc2nc(Cc3ccon3)no2)CCO1	274000021	SYQXXYJEWQHIBZ-YPMHNXCESA-N	291.351	2.642	0	50	CFAA	
CCCCOc1ccc(CNC(N)=O)cc1Cl	170604406	FICJNJWSTGBYAT-UHFFFAOYSA-N	256.733	2.687	0	50	CFAA	
CC(C)(C)n1cc(N=c2nc(C(F)(F)F)[nH]s2)cn1	548418533	AAAVYJLOLMLMPF-UHFFFAOYSA-N	291.302	2.674	0	50	CFAA	
C/C=C(\CC)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	188392531	UEERNWYYOYAKHY-UMQYOCJBSA-N	295.404	2.624	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)Nc1cccc(Cl)c1O	188660522	ZYMAWTIDRJVRFI-UHFFFAOYSA-N	279.727	2.567	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CCCC3)n[nH]2)c(C)c1	188928856	PMNQWMREGNRYBK-UHFFFAOYSA-N	269.348	2.930	0	50	CFAA	
Cc1ccccc1[C@H](O)CNC(=O)Nc1ccccc1	196759205	IEMYOHSLOYTEKZ-OAHLLOKOSA-N	270.332	2.850	0	50	CFAA	
COCC1CN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)C1	585131555	ZAVDAKKPNGUXFV-YPMHNXCESA-N	253.386	2.554	0	50	CFAA	
Cc1occc1CNC[C@@H]1CCCO[C@H]1c1cnn(C)c1	657326963	RHICJKOOKBILRM-GOEBONIOSA-N	289.379	2.579	0	50	CFAA	
CN(C)C[C@H]1CCN(c2ccnc3c(F)cc(F)cc23)C1	1506413645	JNPUSRKBNHUUQV-LLVKDONJSA-N	291.345	2.901	0	50	CFAA	
CC1CCN(CCNC(=S)Nc2ccc(F)cc2)CC1	5064276	WIEOUFIMAIIHPR-UHFFFAOYSA-N	295.427	2.844	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)C[C@H](C)n1cncn1	16578773	AUZUTLCCTSUOCN-JTQLQIEISA-N	278.743	2.830	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(CC2CCCCC2)C1	16662731	GFERWCPUELFWDB-CQSZACIVSA-N	253.386	2.842	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CC[C@H](O)CC1)c1ccc2[nH]ccc2c1	1857690076	VGVDTAYMFFWGFR-HUBLWGQQSA-N	286.375	2.896	0	50	CFAA	
Cc1ccc(-c2noc([C@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)n2)cc1	101617619	BRWRHUDIVGYBEO-ITGHMWBKSA-N	296.326	2.710	0	50	CFAA	
COc1cc(Cl)c(Br)cc1C(=O)O	16124189	DLTGYPSSHXBNQG-UHFFFAOYSA-N	265.490	2.809	0	50	CFAA	in-vitro
Cc1noc([C@@H](C)Nc2ccc3c(c2)CCCC(=O)N3)n1	590796614	JNIBEWPRWVXPGM-SECBINFHSA-N	286.335	2.826	0	50	CFAA	
C=CC(=O)N(Cc1nonc1C)C[C@H]1C(C)=CCC[C@H]1C	1875374704	XZTKQYMYKFGNAL-OCCSQVGLSA-N	289.379	2.885	0	50	CFAA	
c1ccc(C[N@]2C[C@H]2COc2ccc3ncncc3c2)cc1	1875379673	UCSWCPBOVZHLTB-HRAATJIYSA-N	291.354	2.893	0	50	CFAA	
OC1([C@@H](N[C@H]2CCc3c[nH]nc3C2)c2ccccc2)CCC1	1775987139	CRSSCQGMTNHFIF-RDJZCZTQSA-N	297.402	2.513	0	50	CFAA	
CC(=O)c1ccc(N2CCN([C@H]3CCSC3)CC2)cc1	23282439	CRDRKMOUNFAKCZ-INIZCTEOSA-N	290.432	2.517	0	50	CFAA	
Cc1cc(F)ccc1C(=O)N(C)CCc1nccs1	156333535	AUNUWYLHBMLTMY-UHFFFAOYSA-N	278.352	2.905	0	50	CFAA	
CN(CCc1ccccn1)CC[C@@H](O)c1ccccc1	53932477	HLPFTCCMCZCFSJ-QGZVFWFLSA-N	270.376	2.680	0	50	CFAA	
CCC(CC)(CN)C(=O)N1CCC2(CCC2)CC1	308688721	CACPJOBKPAHKFD-UHFFFAOYSA-N	252.402	2.544	0	50	CFAA	
CN(Cc1cnc(Cl)s1)C[C@@H]1CCc2nccn2C1	328657035	ZXUKBFTWQLIKQT-JTQLQIEISA-N	296.827	2.687	0	50	CFAA	
CC(C)(C)n1cc(Nc2ncncc2Br)cn1	675789834	OTASZCAQLWXYKO-UHFFFAOYSA-N	296.172	2.934	0	50	CFAA	
Cc1ccc2[nH]nc(C(=O)Nc3cc(C)ns3)c2c1	2325741664	DURXCITXBJPEGX-UHFFFAOYSA-N	272.333	2.889	0	50	CFAA	
O=C1CC[C@H](c2ccc(-c3cnc4c(c3)CC[C@H]4O)cc2)N1	906210610	ZQLUYJQOFNVRCI-HZPDHXFCSA-N	294.354	2.679	0	50	CFAA	
O=C(Nc1ccc(F)cc1)[C@@H]1COc2ccccc2O1	53955	QMLPLBJSVIAAKJ-AWEZNQCLSA-N	273.263	2.604	0	50	CFAA	
c1ccc(-c2csc(Nc3ncccn3)n2)nc1	190257	QAINFPRHEISSOY-UHFFFAOYSA-N	255.306	2.739	0	50	CFAA	
O=C(Cn1c(=O)sc2ccccc21)NC1CCCCC1	210344	NKBJPAWYZAUIIS-UHFFFAOYSA-N	290.388	2.512	0	50	CFAA	
COc1cccc(NC(=O)c2ccccc2C(=O)O)c1	399096	RKFAVXPUBJHXOI-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
Cc1c(C(=O)Nc2cnccn2)oc2ccccc12	1056589	SFZUTQXHUGFDGG-UHFFFAOYSA-N	253.261	2.784	0	50	CFAA	
CC[C@@H](C)OC(=O)COc1ccc2c(C)cc(=O)oc2c1	4341563	GORLENWKLDJREZ-LLVKDONJSA-N	290.315	2.822	0	50	CFAA	
COc1ccccc1Nc1ncc2c(n1)C[C@H](C)CC2=O	4412520	JCKWQYINBVNSQH-JTQLQIEISA-N	283.331	2.994	0	50	CFAA	
CC1CCN(CCCOc2ccccc2CO)CC1	4842820	CZBXPEUZZDHGGB-UHFFFAOYSA-N	263.381	2.680	0	50	CFAA	
COCCn1cc(-c2csc(N)n2)c2ccccc21	6658046	XBLKSMYBVUOZIB-UHFFFAOYSA-N	273.361	2.993	0	50	CFAA	
C[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1CCCO1	6740969	VBXICPNKSKXZMQ-CABZTGNLSA-N	253.729	2.637	0	50	CFAA	
Cc1ccc(C[C@H]2CC(=O)N(c3nccs3)C2=O)cc1	100639160	KNIJHKBQHWKCBN-LBPRGKRZSA-N	286.356	2.574	0	50	CFAA	
CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccccc1	54225205	WYMCNZNJDSYOOI-CYBMUJFWSA-N	276.405	2.966	0	50	CFAA	
CC[C@H](N[C@H]1CCN(C(=O)OC(C)(C)C)C1)[C@H]1CCCO1	245866689	JYYNKKXZFLITAG-MELADBBJSA-N	298.427	2.543	0	50	CFAA	
CCCc1noc([C@@H]2CCCN(c3ccccn3)C2)n1	65404339	OGDKYQHSQFYDAL-GFCCVEGCSA-N	272.352	2.801	0	50	CFAA	
O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)n[nH]1	66347275	JTKTXXOKTAOEOU-UHFFFAOYSA-N	272.182	2.674	0	50	CFAA	
Cc1cccc(OC2CCN(CCn3cccn3)CC2)c1	20993903	KXMDCZFIVPWREO-UHFFFAOYSA-N	285.391	2.735	0	50	CFAA	
O=C(Nc1ccc(Cc2ccncc2)cc1)c1cncnc1	354507540	VKCBLFUHLPHZPG-UHFFFAOYSA-N	290.326	2.715	0	50	CFAA	
c1cc(-c2n[nH]c(=N[C@@H]3CC[C@H]4CCC[C@@H]4C3)s2)no1	329417984	ZOHOPHUAXZFGCG-GMTAPVOTSA-N	290.392	2.996	0	50	CFAA	
CC(C)Nc1ncc(CN(C)C2CCSCC2)cn1	215531472	BDZBBMPYBOUVDG-UHFFFAOYSA-N	280.441	2.624	0	50	CFAA	
CCOc1cc(C)ccc1CNC(=O)NC(C)(C)C	153825438	RBUIKLZYEQPENP-UHFFFAOYSA-N	264.369	2.991	0	50	CFAA	
C[C@@H]1CC[C@H](CC(=O)Nc2cnn(C[C@H]3CCCO3)c2)C1	363155426	NJCDBJMEHQMOHV-VNHYZAJKSA-N	291.395	2.827	0	50	CFAA	
C[C@@H]1CC[C@]2(CCN(C(=O)c3ccc4cncn4c3)C2)C1	336383279	TUEXBHARVZHJNQ-DYVFJYSZSA-N	283.375	2.987	0	50	CFAA	
COc1ccc(CN2CCCN(CC3CC3)CC2)cc1	155422231	FTHGREFFNOBLHN-UHFFFAOYSA-N	274.408	2.613	0	50	CFAA	
CC(C)(CN[C@@H]1CCCCC[C@H]1N)C1(O)CCCC1	331594628	TYBUANZDDLWFHI-ZIAGYGMSSA-N	268.445	2.567	0	50	CFAA	
C[C@@H](NC(=O)c1nn[nH]c1-c1ccccc1)c1ccccc1	188806846	GUPDWQJMLDDUKK-GFCCVEGCSA-N	292.342	2.963	0	50	CFAA	
Fc1ccc(/C=C/CN2CCC[C@H](c3ncn[nH]3)C2)cc1	215172818	UPZOSYYMJVRYIQ-YOUVMVQBSA-N	286.354	2.837	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)N(C)CCCO)s1	282012484	SSCDHYVSPGUWOS-UHFFFAOYSA-N	278.377	2.506	0	50	CFAA	
COc1ccc2[nH]cc(CC(=O)N3CC[C@@H]3C3CC3)c2c1	452500279	OSCIHCGYQASDQG-MRXNPFEDSA-N	284.359	2.730	0	50	CFAA	
CCCN(Cc1nccn1C)C(=O)c1cc(C(C)C)on1	82157900	GYLIFPOZMSGFFU-UHFFFAOYSA-N	290.367	2.584	0	50	CFAA	
Cc1cn(CC(=O)Nc2ccnn2C2CCCCC2)cn1	48159285	UAAALEDFZAQONQ-UHFFFAOYSA-N	287.367	2.532	0	50	CFAA	
Cc1cc(N[C@@H](CC(C)C)c2cccnc2)nc(N)n1	91625144	ICPJHYKUAVDGMG-ZDUSSCGKSA-N	271.368	2.962	0	50	CFAA	
CNC[C@H]1CCN(C(=O)c2cc3cc(C)c(C)cc3o2)C1	178968084	ABNSWEKOCWWNTF-CYBMUJFWSA-N	286.375	2.731	0	50	CFAA	
CCCc1noc(-c2cnc(-c3ccncc3)nc2)n1	95361253	HEEOXMZHPDTWBF-UHFFFAOYSA-N	267.292	2.541	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)c1	239175753	QPAVDYGSTXOHOV-WQAPVAGSSA-N	293.366	2.861	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@H](O)c1cc(F)cc(F)c1	238170615	QBKRMUXKGKGXSV-NSHDSACASA-N	273.279	2.523	0	50	CFAA	
COC(=O)c1sc2cccnc2c1Br	115230306	NHXOWJAQHDXTQW-UHFFFAOYSA-N	272.123	2.845	0	50	CFAA	
CNc1nc(CN(C)CCc2scnc2C)cs1	244724633	MXSOKKGSZCBTKH-UHFFFAOYSA-N	282.438	2.624	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)c2ccccc2N2CCCC2)[nH]1	534592619	HJKFCFVXMRDVNZ-CYBMUJFWSA-N	298.390	2.809	0	50	CFAA	
CCn1c(CCN[C@@H]2CCSC2)nc2ccccc21	534636254	NAMGLEZGDJDPPZ-GFCCVEGCSA-N	275.421	2.694	0	50	CFAA	
CCS[C@@H](C)C(=O)NCc1nc2c(C)cccc2[nH]1	299782010	VDLCBGWRRSBFAJ-JTQLQIEISA-N	277.393	2.629	0	50	CFAA	
CCN(C)[C@@H](C)C(=O)NCC1(CC(C)C)CCC1	823061389	ZYMBBQFYHLHJIB-ZDUSSCGKSA-N	254.418	2.659	0	50	CFAA	
N[C@H]1[C@H]2C=C[C@H](C2)[C@H]1c1n[nH]c(-c2c[nH]c3ccccc23)n1	827544937	DSWRBSHVUHNGQL-MMDVMMEASA-N	291.358	2.570	0	50	CFAA	
Cc1ccc(OCCN2CC[C@@H](C(C)(C)O)C2)cc1C	670442279	RSVWIUALBAQQNK-OAHLLOKOSA-N	277.408	2.775	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@@H]2CCCOC2)[C@H]2CCCC[C@H]21	589901296	TVZAYSUTOPDTCI-KBXIAJHMSA-N	265.397	2.840	0	50	CFAA	
CNCc1nc(-c2cccc3c2ccn3C)nn1C(C)(C)C	952982987	QUASWXXEPQXDLJ-UHFFFAOYSA-N	297.406	2.911	0	50	CFAA	
CC1=NO[C@@](C)(C(=O)Nc2cccc(-c3cnc[nH]3)c2)C1	952970947	QFRDPWLCRFSPNT-OAHLLOKOSA-N	284.319	2.570	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2Cc2nccn2C(C)C)n[nH]1	408465830	HXKDDDTXLDOWND-ZDUSSCGKSA-N	288.399	2.618	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1	408519216	UCKNIQKRPZYAFE-QPKOPYBWSA-N	292.810	2.782	0	50	CFAA	
CC(=O)c1ccc(OCc2ccccc2)c(N)c1O	91302239	DPDBWSYVDANFKH-UHFFFAOYSA-N	257.289	2.756	0	50	CFAA	in-vitro
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@@H]1C[C@H](C)O[C@H]1C	630161731	NZCZRUNRFZTOLT-GMXVVIOVSA-N	291.347	2.754	0	50	CFAA	
Cc1ccc(-c2cnn(Cc3nc(C4CC4)nn3C)c2)cc1	575802368	MSUBDCAFKNJHCD-UHFFFAOYSA-N	293.374	2.913	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)CCc1ccoc1	188688822	WIJMMRQVHSMFSK-HIFRSBDPSA-N	279.380	2.780	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)c1ncoc1C1CC1	1615562702	XYCUYUASMFGZHK-GFCCVEGCSA-N	285.347	2.961	0	50	CFAA	
CCn1nc(C)c(CNc2ccnc(C3(C)CC3)n2)c1C	1616035358	YSPNZUMSVOAIEM-UHFFFAOYSA-N	285.395	2.973	0	50	CFAA	
CCOc1ccc(C(=O)Nc2c(C)c(CC)nn2C)cc1	1529107379	ZNTXDUMRWJYCOK-UHFFFAOYSA-N	287.363	2.942	0	50	CFAA	
CN(C)c1nc(CN[C@H]2CCCC23CCOCC3)cs1	225733365	TWZVWPNFPSBKED-ZDUSSCGKSA-N	295.452	2.648	0	50	CFAA	
COc1nc2ccccc2cc1-c1ncc(F)cn1	1875247102	XLFHAYYUNFYXGR-UHFFFAOYSA-N	255.252	2.840	0	50	CFAA	
C[C@@H]1CN(c2ncc(C(F)(F)F)cc2Cl)CCN1	12955443	COHIQGNDIJOLQX-SSDOTTSWSA-N	279.693	2.552	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)N2CCC[C@@H](C)C2)c1	13744977	RMGFNEDXWRBOMI-CYBMUJFWSA-N	261.365	2.941	0	50	CFAA	
O=C(O)c1cc(Br)c2ccccc2n1	14982315	DLAHQKXVDUYPHR-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CCCc1ccc(C(=O)NCCCn2ccnc2)cc1	16605360	PYZVYXRAZIJTCY-UHFFFAOYSA-N	271.364	2.656	0	50	CFAA	
c1ccc(CCCN2CCN(Cc3ccccn3)CC2)cc1	19371121	DZAIFNZNWYGGPA-UHFFFAOYSA-N	295.430	2.832	0	50	CFAA	
CC(=O)O[C@H](C(=O)N[C@H]1CCC[C@@H](C)C1)c1ccccc1	19799992	FOOUQJPMSLWYKT-KCXAZCMYSA-N	289.375	2.986	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)CCC=Cc2ccccc2)C1	1857532786	VHDBGDMXBRYARG-KRWDZBQOSA-N	287.359	2.803	0	50	CFAA	
c1ccc2nc(N3CCC[C@H](Cn4ccnc4)C3)cnc2c1	1857671244	QGSWPPWLBMXHAB-CQSZACIVSA-N	293.374	2.743	0	50	CFAA	
c1cn(-c2ccc3c(c2)OCCO3)c(-c2cnsc2)n1	1857693911	RTOWMMHZDLQIHO-UHFFFAOYSA-N	285.328	2.767	0	50	CFAA	
COc1ccccc1[C@H]1[C@@H](N)CCCN1C(=O)CC(C)C	408520196	SPUYJLUTPKPRQT-YOEHRIQHSA-N	290.407	2.732	0	50	CFAA	
CC(C)(C)C(=O)N[C@H]1CCOC[C@@H]1OCc1ccccc1	709985958	IHKRASBCGFGPHJ-GJZGRUSLSA-N	291.391	2.523	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl	237958647	KWNLPRVGIXKUKS-DCAQKATOSA-N	296.773	2.532	0	50	CFAA	
N[C@H](CNC(=O)c1cccc2c1CCC2)c1ccccc1	152037203	MMCRKNVPEOWIRZ-QGZVFWFLSA-N	280.371	2.605	0	50	CFAA	
O=c1c2ccccc2ncn1CCc1ccc(F)c(F)c1	163381041	FOXZYWNDABYNAI-UHFFFAOYSA-N	286.281	2.917	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H]1[C@H](C)COC[C@@H]1C	863983141	CITIMNDQHKMZOP-LAQFHYBYSA-N	287.407	2.605	0	50	CFAA	
CC(C)=C1CC[C@@H](C)C[C@H]1N[C@H]1CCc2ncnn2C1	863984702	ZSPPFMUTXAQTBF-VNHYZAJKSA-N	274.412	2.708	0	50	CFAA	
CC[C@H]1CCN(c2nc(-c3nn(CC)nc3C)cs2)C1	864369759	NJEYYAZFGJGEGO-NSHDSACASA-N	291.424	2.966	0	50	CFAA	
FC(F)(F)c1cccc(-c2cn(CCOC3CC3)nn2)n1	1875282332	XYOMXRCZKARCLY-UHFFFAOYSA-N	298.268	2.538	0	50	CFAA	
O=C(c1ccnc2[nH]ncc12)N1CC[C@@H]2CCC[C@@H]2CC1	1875326361	ICWZKUZBSKADLP-TXEJJXNPSA-N	284.363	2.610	0	50	CFAA	
CCc1ncnc(NCc2c(C)cc(CO)cc2C)c1F	895743490	YMUBAGQGHOMKIT-UHFFFAOYSA-N	289.354	2.899	0	50	CFAA	
OC[C@@H]1CCCC[C@@H]1N[C@H]1CCOc2ccccc21	300411667	OYXYHSTZPNAVOP-QEJZJMRPSA-N	261.365	2.651	0	50	CFAA	
CC(C)(CN1CCCC1)NC(=O)c1ccc2ccccc2n1	4727459	DOFBYHMGFCKNAU-UHFFFAOYSA-N	297.402	2.839	0	50	CFAA	
Cn1cc(CN2CCc3cc(F)c(F)cc3C2)c(Cl)n1	895645729	AQAIMCOPEZTWJH-UHFFFAOYSA-N	297.736	2.910	0	50	CFAA	
O=C(NC[C@@H]1OCCc2ccccc21)c1ccccc1	181783	FZOYTDDGZNWYDF-INIZCTEOSA-N	267.328	2.730	0	50	CFAA	biogenic
O=S(=O)(NCc1cccnc1)c1ccc2ccccc2c1	244977	GDXZZZYRDKHRPZ-UHFFFAOYSA-N	298.367	2.713	0	50	CFAA	
Cc1cc(C(=O)NCc2ccc(Cl)cc2)no1	426254	FBZNGVJDJBIGOT-UHFFFAOYSA-N	250.685	2.566	0	50	CFAA	biogenic
Cc1cc(F)ccc1CN1CCC[C@@]12CCCN(C)C2=O	2356148145	JJWDEVPIXZSKAS-QGZVFWFLSA-N	290.382	2.721	0	50	CFAA	
O=C(Cc1ccccc1)NCCCc1ccccc1	2977693	YRVKYJIJDOEUHJ-UHFFFAOYSA-N	253.345	2.978	0	50	CFAA	
C[C@H](NC(=O)C(=O)Nc1cccc(F)c1)c1ccccc1	2993710	ZJUDLGRHOYVZMZ-NSHDSACASA-N	286.306	2.642	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)CNC(=O)c1cccs1	3523940	GKBXPPOSRITTOM-UHFFFAOYSA-N	292.335	2.564	0	50	CFAA	
CCOC(=O)CC(=O)C12CC3CC(CC(C3)C1)C2	4528539	FOISHGXCIBGQJU-UHFFFAOYSA-N	250.338	2.725	0	50	CFAA	
O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CCCC1	4600053	ADGQVRWFCSXWTR-UHFFFAOYSA-N	290.382	2.660	0	50	CFAA	
CN(C)CCNC(=O)c1cccc(Oc2ccccc2)c1	6730412	UPJFBDZLPQOPIB-UHFFFAOYSA-N	284.359	2.770	0	50	CFAA	
C[C@H](CC[C@@H]1CCCO1)N[C@H]1CCN2CCC[C@H]2C1	245344204	YBZJXKRRDPZJQF-UGUYLWEFSA-N	266.429	2.551	0	50	CFAA	
C[C@H]1c2ccccc2CN1C(=O)c1ccnc2[nH]cnc12	341642778	MPIASJLKLLCQPW-JTQLQIEISA-N	278.315	2.675	0	50	CFAA	
COC(=O)[C@H]1CCN(C[C@@H](c2ccccc2)C(C)C)C1	225412809	KZZJTMLMGYGYIT-JKSUJKDBSA-N	275.392	2.921	0	50	CFAA	
O=C([C@H]1CCOC1)N1CC[C@H](C(F)(F)F)C2(CCC2)C1	225765989	NMQROWKLQRZEOS-QWRGUYRKSA-N	291.313	2.604	0	50	CFAA	
COC(=O)[C@H]1CCN[C@H]1c1c(Cl)cccc1Cl	57330630	OJCNQXAYXHHTBC-WRWORJQWSA-N	274.147	2.817	0	50	CFAA	
Fc1ccc(F)c(I)c1F	66318969	PHNQGEQNNUOSNH-UHFFFAOYSA-N	257.980	2.709	0	50	CFAA	
CC[C@@H]1CCCCN1CC(=O)N[C@@H]1CCCC[C@H]1C	248010671	XUUHWBJKVBJCFR-RBSFLKMASA-N	266.429	2.946	0	50	CFAA	
O=C(NCc1nc(C2CCCCC2)no1)C1CCCC1	350583928	VPZHFILJNNFQLP-UHFFFAOYSA-N	277.368	2.924	0	50	CFAA	
c1ccc(CCN2CCC[C@H](Cn3ccnc3)C2)cc1	65408276	ZPDXLVSVDBHUHT-KRWDZBQOSA-N	269.392	2.838	0	50	CFAA	
c1cncc(Cn2ccnc2-c2nc3ccccc3[nH]2)c1	67908725	FJWRZJPNAHUTJF-UHFFFAOYSA-N	275.315	2.870	0	50	CFAA	
COc1ccc(OC)c([C@H]2CCN(C3CCOCC3)C2)c1	65457488	NIPCJJQCNQRGOI-ZDUSSCGKSA-N	291.391	2.672	0	50	CFAA	
CC(C)(C)OC(=O)N1CCOc2ccc(C(=O)O)cc2C1	34928868	DSHOQJKFXSQKPD-UHFFFAOYSA-N	293.319	2.514	0	50	CFAA	
C[C@@H](C(=O)N1CC[C@H](CN2CCCC2)C1)c1ccccc1	125830053	DWGZOULLMSVZED-HZPDHXFCSA-N	286.419	2.734	0	50	CFAA	
C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)O	5175410	PDZQJUYZUQKLAQ-RXMQYKEDSA-N	279.517	2.954	0	50	CFAA	
CCn1cc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cn1	328640949	XRGBNPWCQIEYCK-IAGOWNOFSA-N	285.391	2.770	0	50	CFAA	
CCCCc1nc2ccccc2n1CC1(O)CCOCC1	152744265	RSYRXTLAQVDLRC-UHFFFAOYSA-N	288.391	2.920	0	50	CFAA	
CCc1n[nH]c(NC(=O)c2csc3c2CC[C@@H](C)C3)n1	122978455	MXGCUPRJGJYADK-MRVPVSSYSA-N	290.392	2.806	0	50	CFAA	
Cn1ccnc1C(=O)c1cccc(-c2cccnc2)c1	32590315	LUDOPWIGBNYPSS-UHFFFAOYSA-N	263.300	2.713	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCN(C(=O)C2CCCC2)CC1	30822990	XFOYTRXLEICOMI-UHFFFAOYSA-N	296.411	2.692	0	50	CFAA	
Cc1nnc(N[C@@H]2[C@H]3CCc4ccccc4[C@H]32)nc1C	330111775	RIZSZFQJYXYPOM-RRFJBIMHSA-N	266.348	2.629	0	50	CFAA	
COc1ccc(-c2nccnc2N2CCCC2)c(OC)c1	215582554	PSIUKXQAQNWECN-UHFFFAOYSA-N	285.347	2.761	0	50	CFAA	
COC[C@@H]1CCCCN(C(=O)/C=C/c2ncccc2C)C1	368782510	BQOKNJJPEKYDER-XVJNWHFHSA-N	288.391	2.678	0	50	CFAA	
Cc1cccc(/C=C/C(=O)N2CCC[C@@H]([C@@H](C)N)C2)c1	156534977	AZQDOYMMIVLFEW-MOIGAOQCSA-N	272.392	2.594	0	50	CFAA	
CCC[C@H]1C=CCN1C(=O)c1c(C)nn(CC)c1C	215222249	NDACBHNWMIBVPX-ZDUSSCGKSA-N	261.369	2.701	0	50	CFAA	
c1cn(-c2ccc(CN3CC[C@@H]([C@@H]4CCOC4)C3)cc2)cn1	372154371	FTOKKMIODNPQHW-IAGOWNOFSA-N	297.402	2.731	0	50	CFAA	
CCCN1CCC(CN[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)CC1	241564188	OSAZFWMIPVEPLZ-GVDBMIGSSA-N	294.483	2.902	0	50	CFAA	
CC1=C(c2ccco2)CN(C(=O)c2cc(C)no2)CC1	242339089	ZEVAMXODNOLVAX-UHFFFAOYSA-N	272.304	2.896	0	50	CFAA	
CN(C(=O)c1cc[nH]n1)[C@H]1C[C@@H](Oc2ccccc2)C1(C)C	288363358	WQPCPPRBMDJWOO-LSDHHAIUSA-N	299.374	2.728	0	50	CFAA	
N[C@H]1CCO[C@H](c2cccc(Br)c2)C1	238688474	WDMKSHMULLGORP-QWRGUYRKSA-N	256.143	2.628	0	50	CFAA	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@H]2CCCC[C@H]2C1	178314353	SKLBMKJHGZWKTP-OKILXGFUSA-N	275.396	2.608	0	50	CFAA	
Cn1nc(-c2ccc(F)cc2)nc1N1CCCCC1	96140168	OYAOZNNSCFNNBR-UHFFFAOYSA-N	260.316	2.612	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)CCc1cn[nH]c1	244882902	YBGMLBOZBPXTCX-UHFFFAOYSA-N	279.771	2.746	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1CCOCC(F)(F)F	180507804	PWXXPYZCLKCZLQ-NSHDSACASA-N	291.317	2.742	0	50	CFAA	
Cc1nc(C(=O)O[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)cs1	245287258	BRXZPQGXLVBACH-MVWJERBFSA-N	281.377	2.812	0	50	CFAA	
C[C@@H](C(=O)Nc1ccnc(C(=O)N(C)C)c1)c1ccccc1	182715208	PAFIGNRJQQCPLT-GFCCVEGCSA-N	297.358	2.526	0	50	CFAA	
O=C(C[C@@H]1CCOC1)NC1(c2ccc(Cl)cc2)CC1	351699345	JTEWSRUAKXMMTG-NSHDSACASA-N	279.767	2.872	0	50	CFAA	
COc1cc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)on1	184626956	YSWPRNRLVDYDRL-HTQZYQBOSA-N	292.257	2.534	0	50	CFAA	
Cc1nc2ccc(NC(=O)NCC3=CCCCC3)cn2n1	297036378	HZKCYVXSNDGUAK-UHFFFAOYSA-N	285.351	2.660	0	50	CFAA	
C[C@@H](Cn1cccn1)C(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3	827900293	ARRHGSAFIDEFAZ-QJUBBFGZSA-N	287.407	2.556	0	50	CFAA	
Cc1nnc(NC[C@H]2CCN(C3CCCC3)C2)s1	825296665	GKIQXLZUAWFHPI-LLVKDONJSA-N	266.414	2.523	0	50	CFAA	
C[C@H]1CCc2[nH]nc(C(=O)Nc3c[nH]c4nccc-4c3)c2C1	1558287236	VIMHHJQHSADXGP-VIFPVBQESA-N	295.346	2.615	0	50	CFAA	
CC(C)(C)c1cnc(NC(=O)N[C@H]2C[C@H](O)C2(C)C)s1	408382486	RJRCPPMAUQEZKX-IUCAKERBSA-N	297.424	2.722	0	50	CFAA	
CCN(C(=O)CC1CCN(C(C)C)CC1)C1CCOCC1	952967454	HTPXCBHKAOKAMN-UHFFFAOYSA-N	296.455	2.524	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)C1	269288140	SXUPTQXTIAZSII-YOENINGUSA-N	290.382	2.515	0	50	CFAA	
C[C@@H]1OCC[C@H]1[S@@](=O)Cc1ccccc1Cl	170053004	ZCKOZAAAIUADFY-DUZHOBMZSA-N	258.770	2.766	0	50	CFAA	
C[C@@H](c1ccc(Cn2cc(C(N)=O)cn2)cc1)C(F)(F)F	642220524	LOEDSOPUKVSTIR-VIFPVBQESA-N	297.280	2.696	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@](C)(O)C1CCCCC1	190378250	PDVVNDFKCGFSBW-CQSZACIVSA-N	257.374	2.842	0	50	CFAA	
Cc1ccc(N2CCC(NC[C@H]3CCC=CO3)CC2)nc1	191101093	FDXINKMJZYAOGO-MRXNPFEDSA-N	287.407	2.641	0	50	CFAA	
CC1(C)CNC(=O)[C@@H]1NCc1csc2ccccc12	585117081	QLCCOFUQUJNEFV-ZDUSSCGKSA-N	274.389	2.516	0	50	CFAA	
O=C(Nc1nccc2ccncc12)c1cccc(Cl)n1	763319447	IAMVGNAKIBCYSU-UHFFFAOYSA-N	284.706	2.931	0	50	CFAA	
O[C@H]1Cc2ccccc2[C@H]1NCc1cccn1C(F)F	1616031586	OSJCNZWYBLTLJT-UONOGXRCSA-N	278.302	2.631	0	50	CFAA	
CCc1nccn1C[C@H](C)NCc1snnc1C(C)C	1506413697	TZRNOCZHZVDKCF-NSHDSACASA-N	293.440	2.599	0	50	CFAA	
O=C(/C=C/c1ccc(F)cc1)NCc1ccc2c(c1)OCO2	433136	RDOQSZLLVFZHNZ-XBXARRHUSA-N	299.301	2.884	0	50	CFAA	
CN(CCOc1ccc(F)cc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704357381	RLPXCMBVYIAJOF-SDSIWUNFSA-N	293.382	2.686	0	50	CFAA	
CCCSc1nsnc1[C@H]1CN2CCC[C@H]1C2	4424121	ZZGXRPGQPAPARK-UWVGGRQHSA-N	269.439	2.849	0	50	CFAA	in-vitro
CC1(C)CC(NC(=O)c2ccc(F)cc2)CC(C)(C)N1	4675929	BUDQQYOKKGWXOR-UHFFFAOYSA-N	278.371	2.865	0	50	CFAA	
CC(C)NC(=O)c1ccc(Br)cc1F	19517845	OVZFSVKPKOLFRT-UHFFFAOYSA-N	260.106	2.726	0	50	CFAA	in-vitro
Cc1n[nH]c(C)c1NC(=O)[C@H]1C[C@]1(F)c1ccccc1	336278539	NAVTXMLJWVCOLM-DOMZBBRYSA-N	273.311	2.850	0	50	CFAA	
Cc1nc(CC2CC2)oc1C(=O)N[C@H](C)C1CCC1	252482829	DONNDXSWSFPEGC-SECBINFHSA-N	262.353	2.854	0	50	CFAA	
C=CC(=O)N1CCC(Cc2cccc(OC)c2)CC1	863971243	LMBZRCUBMKVTHR-UHFFFAOYSA-N	259.349	2.662	0	50	CFAA	
CN(CCN1CCCCC1)Cc1cc(O)nc2ccccc12	1875292801	TWLQVPOHUOUUET-UHFFFAOYSA-N	299.418	2.858	0	50	CFAA	
C[C@H](N[C@H](C)C[C@H]1CCCCN1C)c1ncc(Cl)n1C	1875275049	SJZCDCXHTYXAOD-FRRDWIJNSA-N	298.862	2.987	0	50	CFAA	
C[C@H](C(=O)O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1	237411838	FVHAUKQVVDFIRY-QMTHXVAHSA-N	297.782	2.559	0	50	CFAA	
COc1ccc([C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1	127990	XMQYILMZPLHINK-LBPRGKRZSA-N	276.332	2.915	0	50	CFAA	biogenic
O=C(c1ccc(C(F)(F)F)cc1)C1CCNCC1	2526439	IZNSIDSQTFZSQP-UHFFFAOYSA-N	257.255	2.888	0	50	CFAA	
Cc1cc(CCNC2=NCCCCN2)ccc1Cl	849217097	YZMPITPCOOGGQS-UHFFFAOYSA-N	265.788	2.520	0	50	CFAA	
COc1ccc(-c2nnc(-c3cccnc3)o2)cc1OC	199717	KNHQDHACCVXHFJ-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1	313407	FLPVOTGWQVLHQS-UHFFFAOYSA-N	289.718	2.962	0	50	CFAA	
COc1cc(C(=O)NC2CCCCC2)cc(OC)c1OC	363006	BPWZQWPIHMSFMM-UHFFFAOYSA-N	293.363	2.775	0	50	CFAA	
CCOC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(C)(F)F	846369	LEPJOEMFAWIUHB-CQSZACIVSA-N	298.289	2.597	0	50	CFAA	
CCCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)O	2058469	PSCFIRBVJZFFBE-LLVKDONJSA-N	269.728	2.713	0	50	CFAA	biogenic
CCCNC(=O)Nc1ccc(Cl)c(C(=O)O)c1	2184466	PUCLNBUNOJWJSE-UHFFFAOYSA-N	256.689	2.570	0	50	CFAA	
O=[S@](C[S@@](=O)c1ccccc1)c1ccccc1	3899455	UDEYZSWVAXQISG-IRXDYDNUSA-N	264.371	2.560	0	50	CFAA	
CCOC(=O)c1cc(I)ccc1F	21300180	GHRYAGFJSZGCAQ-UHFFFAOYSA-N	294.063	2.607	0	50	CFAA	
C[C@H](N[C@@H](C)[C@H](c1ccccc1)N(C)C)c1cnccn1	248645885	RMXAWDIIWJKAFG-GRDNDAEWSA-N	284.407	2.819	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC[C@H]2C[C@H](C)O)no1	279766113	MJPBNQMBBSFZGJ-RYUDHWBXSA-N	280.368	2.564	0	50	CFAA	
Cc1cc(C)n(CCCNC2CCN(CC(C)C)CC2)n1	65421100	BKWDPJCPZZSCHS-UHFFFAOYSA-N	292.471	2.600	0	50	CFAA	
Cc1nc(C)n(CCCN[C@H]2CCCC(C)(C)C2)n1	67725328	PHBVTRAUEKTSOR-AWEZNQCLSA-N	264.417	2.843	0	50	CFAA	
CSc1ncc2ccc(=O)n(C3CCCC3)c2n1	34487301	RVOGDSIMMATYCO-UHFFFAOYSA-N	261.350	2.629	0	50	CFAA	
CN(Cc1nccn1Cc1ccccc1)[C@@H]1CCSC1	120006831	IPEABQOKXZSLBU-OAHLLOKOSA-N	287.432	2.869	0	50	CFAA	
Cc1cccc([C@@H]2C[C@H]2[C@H](C)NS(=O)(=O)CCCF)c1	241301084	LQFWWTGSZSEWJT-QEJZJMRPSA-N	299.411	2.766	0	50	CFAA	
Cc1nc(Cl)nc(Cl)c1I	37594083	SEZYITHDGWDIAP-UHFFFAOYSA-N	288.903	2.696	0	50	CFAA	
CN1[C@H]2CCC[C@H]1CC(NC(=O)N1CC(C)(C)C1(C)C)C2	136307963	YGSPUWGNSQBQSZ-KBPBESRZSA-N	293.455	2.832	0	50	CFAA	
COCC1(CNC(=O)[C@@H](C)Oc2ccccc2)CCCC1	220616955	XYLMFHKPXWRBBR-CQSZACIVSA-N	291.391	2.777	0	50	CFAA	
O=S(=O)(c1cccc(Br)c1)C(F)(F)F	137620885	VHAFOFLCIMSUTR-UHFFFAOYSA-N	289.072	2.743	0	50	CFAA	
Fc1cnccc1N1CCC[C@@H](CN2CCCCC2)C1	96138736	RQEOTOKPKBUZAQ-AWEZNQCLSA-N	277.387	2.923	0	50	CFAA	
Cc1cc2cc(C(=O)N3CCCC[C@@H]3C(=O)O)ccc2o1	95524050	YHQXWYAMHRHNKM-CYBMUJFWSA-N	287.315	2.821	0	50	CFAA	
CCCO[C@H]1CCCN(c2nc3c(s2)c(C)nn3C)C1	95518819	UEDOXLWJXBGFGW-NSHDSACASA-N	294.424	2.734	0	50	CFAA	
O=C(O)[C@@H](c1ccc(F)cc1Cl)N1CCSCC1	95362753	CSICZJSCCSLYLG-LLVKDONJSA-N	289.759	2.654	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cccs2)CC[C@@]1(O)C1CCC1	91707239	RQFXYCCBZOEKSP-ABAIWWIYSA-N	279.405	2.761	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)CN(C)C1CCSCC1	244884119	YFQNFZVBKPKBMO-UHFFFAOYSA-N	296.411	2.900	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)C1	248275636	YHBNGABQSWHMIT-MWDXBVQZSA-N	290.451	2.779	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)Cc1nc(C2CC2)no1	244866628	VZJFVLQMKGOLMX-UHFFFAOYSA-N	295.346	2.522	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)N(C)CCN(C)C)c(C)c1	267077205	RTCCSKYBQAPIPT-AWEZNQCLSA-N	277.412	2.567	0	50	CFAA	
Brc1ccc(Br)n2nccc12	575447731	OMBCHPVZGXWDCL-UHFFFAOYSA-N	275.931	2.859	0	50	CFAA	
CC[C@@H](C)Cc1nc(-c2ccc(C)nc2C)n(CCO)n1	828778358	KGUNTYRYQBCUTE-LLVKDONJSA-N	288.395	2.538	0	50	CFAA	
O=C(CN1CCCCCCC1)NCCCC[C@H]1CCCO1	584884158	FSJRSXFEGUUHEW-INIZCTEOSA-N	296.455	2.718	0	50	CFAA	
Cc1ccc2c(=O)n(Cc3ccc(CO)cc3)cnc2c1C	584891180	LXROJMQYTCSHPH-UHFFFAOYSA-N	294.354	2.554	0	50	CFAA	
CSCCC(=O)N1CCCN(C2CCCCC2)CC1	584904029	ITAULRNJSXHNMN-UHFFFAOYSA-N	284.469	2.607	0	50	CFAA	
CN(C)[C@@H]1CCC[C@H]1NC(=O)c1cc(F)cc(Cl)c1	584903179	YLBVRPYFMNOCHG-CHWSQXEVSA-N	284.762	2.692	0	50	CFAA	
COc1ccc(C2(c3nc[nH]n3)CCCC2)cc1OC	670440566	NWSXWMCCEFWLEM-UHFFFAOYSA-N	273.336	2.682	0	50	CFAA	
O=C(O)CSc1cc(C(F)(F)F)cc(Cl)n1	43179068	PQZNOFRSZMJZHD-UHFFFAOYSA-N	271.647	2.931	0	50	CFAA	in-vitro
Cc1nccnc1[C@@H](C)NC(=O)[C@@H](C)c1cccs1	874664508	LEDOZSHIFAFSCJ-GXSJLCMTSA-N	275.377	2.827	0	50	CFAA	
Nc1cnc(-c2ccc(OC(F)(F)F)cc2)cn1	65424681	PNMJYKGMMIQWTR-UHFFFAOYSA-N	255.199	2.624	0	50	CFAA	
COCCNC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	16551946	ZDEPISNBUCLXPD-PYCGDYPRSA-N	265.397	2.746	0	50	CFAA	
C[S@](=O)Cc1ccccc1NC(=O)c1cccs1	185959603	QTUMATTVAUFSKD-SFHVURJKSA-N	279.386	2.879	0	50	CFAA	
C=CC(=O)N(C)C[C@H]1CCCCN1Cc1ccccc1	720010783	TWXUTWUULSCWHD-MRXNPFEDSA-N	272.392	2.686	0	50	CFAA	
CCn1cc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)cn1	275445247	GBQWDDJGSNOTRG-MRXNPFEDSA-N	299.422	2.842	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc3ccn(C)c3c2)C[C@@H]1C	631559658	IFERNIRYBKIHMZ-TXEJJXNPSA-N	256.349	2.906	0	50	CFAA	
CC[C@H]1CCCCCN1C[C@H](O)CCOC(C)C	170606431	VZECPGIGXOOZLN-LSDHHAIUSA-N	257.418	2.817	0	50	CFAA	
c1ccc(-c2nccs2)c(OCCC2OCCO2)c1	170603022	NZZAMTKHQZFJDX-UHFFFAOYSA-N	277.345	2.952	0	50	CFAA	
O=C(Nc1cccc(C(F)F)c1)c1ccc(C(=O)O)nc1	170832072	LDIHNZDAONQFGF-UHFFFAOYSA-N	292.241	2.970	0	50	CFAA	
COc1cccc(Cl)c1CNC(=O)c1cc(C)no1	191879154	KTSXJFYPKVDBLC-UHFFFAOYSA-N	280.711	2.575	0	50	CFAA	
CC(C)(C)c1ccc(OC[C@@H](O)CN2CCCC2)cc1	210907	BURFTISEHCNLAU-HNNXBMFYSA-N	277.408	2.820	0	50	CFAA	
CC(C)(C)C(=O)N1CCN(c2ccc(F)cc2)CC1	283684	BFGGTKLTRXHDNI-UHFFFAOYSA-N	264.344	2.520	0	50	CFAA	
CC(=O)c1c(C)nc2c(cnn2-c2cccc(F)c2)c1N	1548338299	CRXPOEQIJVVGJX-UHFFFAOYSA-N	284.294	2.653	0	50	CFAA	
C[C@H](NC(=O)c1ccc(F)cc1Cl)[C@H]1CCCO1	6698788	FIUXJJITFIRDSC-QPUJVOFHSA-N	271.719	2.776	0	50	CFAA	
CN1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1	5089657	SVCKGDOZEAXZLH-UHFFFAOYSA-N	287.407	2.567	0	50	CFAA	
c1ccc(CCC[C@@H]2CN(c3ncccn3)CCO2)cc1	12475618	GJJXONRRZNKYHA-MRXNPFEDSA-N	283.375	2.705	0	50	CFAA	
CC(C)(C)CN[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1	12595835	SBPBOSHTHVPFSR-CQSZACIVSA-N	278.371	2.562	0	50	CFAA	
COC(=O)C[C@@H](N)c1ccc(OCc2ccccc2)cc1	15440700	ILCMUDOUJORZIK-MRXNPFEDSA-N	285.343	2.829	0	50	CFAA	
O=C(c1cccc2[nH]ccc12)N1CC(c2ccncc2)C1	1857703582	NODRDVFSQVAVDR-UHFFFAOYSA-N	277.327	2.803	0	50	CFAA	
CN1Cc2cc(-c3cccc4ccnn34)ccc2C1=O	1875241697	WIYUHGMUQJGVSE-UHFFFAOYSA-N	263.300	2.587	0	50	CFAA	
C[C@]1(F)CCCN(S(=O)(=O)c2cccc3ccoc23)C1	333063639	ITZGYCIXNMSBJJ-AWEZNQCLSA-N	297.351	2.946	0	50	CFAA	
C[C@H](Cc1ccccn1)NC(=O)NCc1cccc(F)c1	654364661	CEPJXJRQJWPQIX-GFCCVEGCSA-N	287.338	2.651	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)C2(C(=O)O)CC2)C1	154911161	GTGIIBTWFZUUJF-STQMWFEESA-N	287.359	2.564	0	50	CFAA	
C[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](CN)C1	261881594	UDFGOGQDJQZDQP-ZFWWWQNUSA-N	297.402	2.881	0	50	CFAA	
CCc1[nH]ccc1C(=O)Nc1cccc(CCC(=O)O)c1	909510629	KLIMEDQXUVLSBG-UHFFFAOYSA-N	286.331	2.847	0	50	CFAA	
CCc1ncc(CNC(=O)[C@H](O)C2CCCCCCC2)o1	821831123	ROWQLRQCMYJAFK-OAHLLOKOSA-N	294.395	2.575	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccco1)c1cccc2c1OCC2	822854752	REBCKCMVTALDDW-CHWSQXEVSA-N	269.300	2.500	0	50	CFAA	
Cc1ccc(C2CCN(C(=O)c3cnn(C)c3)CC2)cc1	1875278664	SHDSUHYXOHSXDY-UHFFFAOYSA-N	283.375	2.748	0	50	CFAA	
CC1(C)[C@H](C(=O)NCc2cncc(O)c2)[C@H]1c1ccccc1	886272769	BKBDHHMEJNWDBK-CVEARBPZSA-N	296.370	2.843	0	50	CFAA	
Cc1ccc(C(=O)O[C@H]2CSc3nccn3C2)c(F)c1	888099871	ZQPYDGNMNHZPBG-SNVBAGLBSA-N	292.335	2.662	0	50	CFAA	
CC(C)O[C@@H]1C[C@H](NC[C@@H]2CCn3ccnc3C2)C1(C)C	894047989	GUPOZYVRASBRDO-QLFBSQMISA-N	291.439	2.627	0	50	CFAA	
C[C@H](NS(=O)(=O)c1ccccc1F)[C@H]1C[C@H]2CC[C@H]1C2	251601146	OXRFIRDDQPAWKP-ZDEQEGDKSA-N	297.395	2.929	0	50	CFAA	
O=C(NCC(F)(F)F)N1C[C@H]2CCCCC[C@@H]21	253429227	GVSMBJBNHXXZJJ-BDAKNGLRSA-N	250.264	2.523	0	50	CFAA	
CSc1ccc(CNc2cc(C)nc(N)n2)cc1	48962865	BTHOFUAJTCHPHI-UHFFFAOYSA-N	260.366	2.701	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2snc3ncccc23)o1	2100545136	QEJDDJZWDYOAHJ-UHFFFAOYSA-N	274.305	2.548	0	50	CFAA	
O=S(=O)(Cc1ccccc1)N1CCc2ccccc2C1	29835	SHISYJAKZOFDCH-UHFFFAOYSA-N	287.384	2.575	0	50	CFAA	aggregator
COc1ccc(CSc2nnc(N)s2)cc1F	36142	GRVRTJPLKMLTIY-UHFFFAOYSA-N	271.342	2.560	0	50	CFAA	
Cc1nc2ccc(NC(=S)N(C)C)cc2nc1C	48028	GFEQENVTMUQFKV-UHFFFAOYSA-N	260.366	2.505	0	50	CFAA	
FC(F)(F)c1cc(-c2ccco2)nc(N2CCOCC2)n1	213238	KYGIEDUXLWZPNZ-UHFFFAOYSA-N	299.252	2.592	0	50	CFAA	
OC1(CNCc2ccccc2)C2CC3CC(C2)CC1C3	272080	WYFVNLGWCLKJGL-UHFFFAOYSA-N	271.404	2.963	0	50	CFAA	
CCSc1ccccc1C(=O)N[C@H](C)COC	367239	KMRKRWHWFCPRGK-SNVBAGLBSA-N	253.367	2.563	0	50	CFAA	
Cc1ccc([C@H](CC(=O)N2CCOCC2)c2ccco2)cc1	522801	AFBWAJQRQKNZTG-INIZCTEOSA-N	299.370	2.969	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1	1614436	OYIRYYMFKGTFJE-CQSZACIVSA-N	291.347	2.741	0	50	CFAA	
CCOC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1	2169891	HMIWWSHLCQTVJN-UHFFFAOYSA-N	269.300	2.855	0	50	CFAA	
Cc1nc(N2CCCC2)nc(-c2ccc(CCN)cc2)c1C	2356151249	ZTFJOTNECJCFAE-UHFFFAOYSA-N	296.418	2.862	0	50	CFAA	
CCc1ccc2nc(NCCOCCO)cc(C)c2c1	55357625	WCTGKQSNBHEIRN-UHFFFAOYSA-N	274.364	2.526	0	50	CFAA	
Cc1cc(C)nc(SCC(=O)N2CCCCCC2)n1	58903782	NKECHUXJMUFFDT-UHFFFAOYSA-N	279.409	2.588	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N=c2[nH]c3ccccc3[nH]2)cc1	8549896	FLPZYUPNJFXEPM-ZHACJKMWSA-N	277.327	2.945	0	50	CFAA	
Cc1ccsc1C(=O)N1CCC[C@@H](c2nccn2C)C1	225524734	RFVDJAHAPNJLAA-GFCCVEGCSA-N	289.404	2.810	0	50	CFAA	
O=C(CSc1ccc(Cl)cc1)NC[C@H]1CCCOC1	55920142	DVJBJCFTMZZXPT-LLVKDONJSA-N	299.823	2.975	0	50	CFAA	
COc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1	22113701	CFWSKJOGTKJXPT-CQSZACIVSA-N	292.379	2.577	0	50	CFAA	
COC(=O)c1nn(C(C)C)c2c(Cl)nc(Cl)nc12	105640949	VEUXMNAFEXWZGM-UHFFFAOYSA-N	289.122	2.501	0	50	CFAA	
CC(C)c1[nH]nc2c1[C@H](c1cccc3nonc13)CC(=O)N2	65536499	GXTGZBNHKPEPFI-VIFPVBQESA-N	297.318	2.543	0	50	CFAA	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@H](O)[C@@H]2O	44963241	PROQIPRRNZUXQM-IZPLOLCNSA-N	288.387	2.580	0	50	CFAA	in-vitro
Brc1cc2c(cc1CN1CCCC1)OCO2	177730953	GTWRIXWOKUGWLW-UHFFFAOYSA-N	284.153	2.774	0	50	CFAA	
CCn1cc(NC(=O)C[C@@H]2CCOc3ccccc32)cn1	117618956	PARQDAHLEXSOQD-LBPRGKRZSA-N	285.347	2.798	0	50	CFAA	
CCc1ccccc1C(=O)N1CCC[C@H](c2ccn[nH]2)C1	67673778	KDTPVCLVBSYKCX-AWEZNQCLSA-N	283.375	2.992	0	50	CFAA	
Cc1nc(C)c(-c2nccn2CCCn2ccnc2)s1	67773198	FRYNXGUASJVLFE-UHFFFAOYSA-N	287.392	2.910	0	50	CFAA	
COc1cccc2c1OC[C@@H](NCc1ccc(C)o1)C2	20406967	ZIELKUIDXCQXSB-ZDUSSCGKSA-N	273.332	2.690	0	50	CFAA	
CC(C)n1nccc1NC(=O)[C@@H](C)Sc1ccncc1	119261568	ROJSHDCVCSXGDS-LLVKDONJSA-N	290.392	2.978	0	50	CFAA	
Cc1ccnc(NCCN[C@H](C)CC(F)(F)F)c1	65370205	DIOVNJRYRXBEMM-SNVBAGLBSA-N	261.291	2.732	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)N2C[C@H]3[C@H]4CC[C@@H](O4)[C@H]3C2)C1(C)C	252516556	UECYREQRHRZTLA-GEONZQJFSA-N	289.419	2.861	0	50	CFAA	
CC1(C)CN(C(=O)[C@@](C)(N)C2CC2)C[C@H]1c1ccccc1	253425575	QXUIZLZCKJTVEV-YJBOKZPZSA-N	286.419	2.766	0	50	CFAA	
CC(=O)c1cccc(-c2cccc(C(=O)N(C)C)n2)c1	215689299	AZGVNYUIMQIZDK-UHFFFAOYSA-N	268.316	2.653	0	50	CFAA	
CN(CCc1cnn(C)c1)Cc1ccc2c(c1)CC(C)(C)O2	215141869	AJDWSSFFKCAQPU-UHFFFAOYSA-N	299.418	2.808	0	50	CFAA	
O=C(NCC1(O)CCCC1)c1ccc(Cl)c(F)c1	231609643	JVCAKPTVPCIWEK-UHFFFAOYSA-N	271.719	2.514	0	50	CFAA	
O=c1sc2ccccc2n1CNCc1ccccc1	71775441	ZAOKVPFQJWXMEM-UHFFFAOYSA-N	270.357	2.810	0	50	CFAA	
O=C1CCCN1[C@@H]1CCCN(Cc2cccc(F)c2)CC1	334637500	VQONAFTUYQSIRK-MRXNPFEDSA-N	290.382	2.803	0	50	CFAA	
C[C@@H]1CC[C@]2(CCN(C(=O)NCCc3cccnc3)C2)C1	336593149	UCGBUBBOYQLNIK-PBHICJAKSA-N	287.407	2.846	0	50	CFAA	
CN(C)CCNC(=O)Nc1cc(Cl)c(Cl)cc1F	281336464	LSOPSZFJKUWDKQ-UHFFFAOYSA-N	294.157	2.816	0	50	CFAA	
Cc1nc(C(=O)N[C@H]2c3ccc(F)cc3O[C@@H]2C)c(C)o1	336528321	XADAQMKPMORFTR-FUXBKTLASA-N	290.294	2.683	0	50	CFAA	
Cc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3C)c1	72115999	OPYPWOKPEYSTKF-LBPRGKRZSA-N	255.321	2.511	0	50	CFAA	
CN(CCc1ccccn1)C[C@@H]1CCCN2CCCC[C@H]12	72154518	VVVHXTSAYOLNAD-FUHWJXTLSA-N	287.451	2.820	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(CO)o1)c1nc(C)c(C)s1	71764809	IZBCFHPOEGTQHG-LLVKDONJSA-N	294.376	2.726	0	50	CFAA	
CN(CC(=O)NC(C)(C)C)Cc1cnc2ccccc2c1	337127422	HDLHTQPTXMDCMN-UHFFFAOYSA-N	285.391	2.581	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2cc(C(C)C)on2)C1	82098655	PYIWCIWQKALFGO-LBPRGKRZSA-N	280.368	2.829	0	50	CFAA	
Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1	48557345	PDWZXKSZLRVSEH-UHFFFAOYSA-N	280.784	2.943	0	50	CFAA	in-vitro
CC(C)n1nccc1NC(=O)NCCCc1cccnc1	95531430	CGZVCNZGSODHQK-UHFFFAOYSA-N	287.367	2.613	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@](O)(c2ccccc2)C1	91353166	OAQOKUKHQIGNCJ-INIZCTEOSA-N	277.364	2.905	0	50	CFAA	
CC(C)N1CCC(C(=O)N(C)[C@H](C)c2cncs2)CC1	95518493	NEHTTWUFBKDTOQ-GFCCVEGCSA-N	295.452	2.783	0	50	CFAA	
CO[C@@H]1CCC[C@H]2[C@H]1C2(Br)Br	257357520	OLRVKYLBEIFIAW-RRKCRQDMSA-N	283.991	2.917	0	50	CFAA	
CCN1CC[C@H](NC(=O)N2CCC[C@H]2C2CCC2)C[C@@H]1C	253618397	YKLWOBFFFWQBEX-BPUTZDHNSA-N	293.455	2.833	0	50	CFAA	
Cc1cnc(C)c(NCCOc2ccccc2F)n1	298197962	GCGPHXXHGLLDHU-UHFFFAOYSA-N	261.300	2.723	0	50	CFAA	
CC[C@@H](C)Cc1nc(-c2cnc(N)s2)n(CC)n1	822620039	QFYZOKVJSCVWKB-MRVPVSSYSA-N	265.386	2.592	0	50	CFAA	
O=C([C@H]1CCCO1)N1CCC2(CCc3ccccc32)CC1	584895263	JCWROIPUPFUZBR-MRXNPFEDSA-N	285.387	2.672	0	50	CFAA	
c1cc([C@@H]2CCCN(C3CSCCSC3)C2)ncn1	670462959	NUEJMICUHZHJME-GFCCVEGCSA-N	295.477	2.505	0	50	CFAA	
CCN(C)[C@H]1CCN(C(=O)c2ccnc(-c3ccco3)c2)C1	971755568	AWOAXZVIDWWYIP-AWEZNQCLSA-N	299.374	2.508	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCc2cc(OC(F)F)ccc21	1356509624	VWYXVJOLNBOBBF-GFCCVEGCSA-N	267.275	2.968	0	50	CFAA	
C[C@](CO)(NCc1cc(O)cc(F)c1)C1CCCCC1	185548849	WHCPAGOYQNBTNR-MRXNPFEDSA-N	281.371	2.952	0	50	CFAA	
O=C1OCCN1CCCN[C@@H]1CCC[C@H](C(F)(F)F)C1	189313404	AXDNOQXRSXXTSF-WDEREUQCSA-N	294.317	2.539	0	50	CFAA	
Cc1ccc(CS(=O)(=O)c2nccs2)cc1C	190835273	BHBSAXQDCXVBOD-UHFFFAOYSA-N	267.375	2.734	0	50	CFAA	
CC(=O)N1[C@H](CNC(=O)OC(C)(C)C)CC[C@@H](C)[C@H]1C	585126347	WYDOGYQBWQZHHR-WZRBSPASSA-N	284.400	2.547	0	50	CFAA	
c1ccc(-n2cnnc2CNC[C@@H]2CC[C@H]3C[C@@H]3C2)cc1	585117822	YFYMOCCZERNGIX-ILXRZTDVSA-N	282.391	2.793	0	50	CFAA	
CCC[C@H](C(=O)N1CC2(CCOCC2)C1)c1ccccn1	646009234	VZMWWGSLFXDGOR-AWEZNQCLSA-N	288.391	2.604	0	50	CFAA	
O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CCCN(c2ccccc2)CC1	193527732	JMOOCYNNOZRUDZ-XYJFISCASA-N	296.414	2.938	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1NC(=O)NCCC1CCNCC1	652132431	JYCGAXKFTHQNDW-CABCVRRESA-N	281.444	2.644	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@H]1NC[C@@H](CO)c1cccnc1	658015869	STPARFYNLSCYDB-XUWVNRHRSA-N	274.408	2.572	0	50	CFAA	
C[C@H]1CCn2ncc(C(=O)N3CCc4cc(F)ccc43)c2C1	575061028	VKWZDJUKMDNVFZ-NSHDSACASA-N	299.349	2.807	0	50	CFAA	
Cc1ccc2sc(N[C@@H](C)Cn3cncn3)nc2c1	1639379084	LGGQISOIPZZKEB-JTQLQIEISA-N	273.365	2.697	0	50	CFAA	
CC(C)CCN1CCN(Cc2ccsc2)CCC1=O	1506406770	JDVMNEQXNXOPDV-UHFFFAOYSA-N	280.437	2.829	0	50	CFAA	
Cc1ccc(CN2CCO[C@H](CO)[C@H]2c2ccccc2)o1	1529184673	CRSBIHCYOSZXNU-IAGOWNOFSA-N	287.359	2.522	0	50	CFAA	
CC(=O)N1CCC(n2ccnc2-c2ccc(Cl)o2)CC1	1875248823	QHQHFVODDCJTHJ-UHFFFAOYSA-N	293.754	2.980	0	50	CFAA	
Cc1nccc(CNC(=O)CC2(C)CCCCC2)n1	119340291	OFBAALWNHVDDAC-UHFFFAOYSA-N	261.369	2.762	0	50	CFAA	
CC(C)c1ccsc1C(=O)N1CC[C@](C)(C(=O)O)C1	236811979	HDRHADSYRYTCJN-AWEZNQCLSA-N	281.377	2.808	0	50	CFAA	
CC(=O)NCc1cccnc1Oc1ccc(F)c(F)c1	12435804	YHVWJOUCVYRUAI-UHFFFAOYSA-N	278.258	2.788	0	50	CFAA	
COc1cc(C(=S)N2CCCC2)cc(Cl)c1O	13124711	GZLIJWZMVKOSNV-UHFFFAOYSA-N	271.769	2.826	0	50	CFAA	
O=C(Nc1ccc(Br)cn1)C1CCCC1	13746800	ZWSUCDYOGPNKEP-UHFFFAOYSA-N	269.142	2.973	0	50	CFAA	
Cc1cc(C)cc(OC/C=C/CN2CCOCC2)c1	16622504	GUNSGVMEEVPBJW-ONEGZZNKSA-N	261.365	2.571	0	50	CFAA	
S=c1oc2ccc(Cl)cc2n1CN1CCOCC1	19418650	ZIMCNGMWMRVCSL-UHFFFAOYSA-N	284.768	2.907	0	50	CFAA	
CCC(CC)N1CCN(C(=O)Cc2ccccc2)CC1	19841875	GMHYYYROZGPHHH-UHFFFAOYSA-N	274.408	2.562	0	50	CFAA	
Clc1cnc(I)c(Cl)c1	161758445	FDHLQIBHWGBOBT-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	
Cc1noc([C@@H](NC[C@@H]2CC=CCC2)C2CCOCC2)n1	328632473	RYBAXAYHYHHLCO-HIFRSBDPSA-N	291.395	2.792	0	50	CFAA	
CCC1(CC)CN(C(=O)[C@H](C)n2cncn2)c2ccccc21	331746794	YYTXTAAXBTWVFN-ZDUSSCGKSA-N	298.390	2.944	0	50	CFAA	
COc1ccc(F)c(F)c1I	16698032	DEJBZAWEAMZDTM-UHFFFAOYSA-N	270.016	2.578	0	50	CFAA	in-vitro
Cc1cc(Cl)ncc1NC(=O)N1CC(C2CC2)C1	812955721	ZLMPBLVGZBEOQQ-UHFFFAOYSA-N	265.744	2.917	0	50	CFAA	
Cc1nc2cc(-c3cnc4ncnn4c3)ccc2s1	1243937496	PEUHLTFERWLVFN-UHFFFAOYSA-N	267.317	2.709	0	50	CFAA	
COC(=O)C[C@H]1CCN(C(=O)c2ccccc2)C2(CC2)C1	1875308485	IJLNNRIEWKUYPE-CYBMUJFWSA-N	287.359	2.635	0	50	CFAA	
Cc1cc([C@H]2CCCN2S(=O)(=O)c2ccccc2)no1	12985126	OZUSZUTUTTUJAM-CQSZACIVSA-N	292.360	2.509	0	50	CFAA	
CCCc1nnc(NCCc2cccc(OC)c2)o1	95385888	VHBZSOGTUGGSMS-UHFFFAOYSA-N	261.325	2.685	0	50	CFAA	
N[C@@H]1CC[C@@H](C(F)(F)F)N(C(=O)CCC2CCCC2)C1	379247106	ZFJSOMJZGRVTHX-NEPJUHHUSA-N	292.345	2.837	0	50	CFAA	
Cc1[nH]c2ncnc(N3CCC4(CC3)OC[C@@H]3C[C@H]34)c2c1C	2325789510	UVIRGFKPJSXKIE-QWHCGFSZSA-N	298.390	2.580	0	50	CFAA	
Nc1ncnc(Nc2cccc(Cl)c2Cl)n1	89411	VOPDQMLMACHQPG-UHFFFAOYSA-N	256.096	2.504	0	50	CFAA	
COc1ccccc1/C=C/C(=O)NCc1ccco1	149641	VQERQAFYMDQWBF-CMDGGOBGSA-N	257.289	2.618	0	50	CFAA	
O=S1(=O)N=C(Nc2ccccc2Cl)c2ccccc21	208452	VARRJZAEZGCMON-UHFFFAOYSA-N	292.747	2.901	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H](F)C(=O)c1ccccc1	298395	PCFIYIJLAOWEIY-ZDUSSCGKSA-N	257.264	2.846	0	50	CFAA	
Cc1ccc2c(c1)c1c(n2C)[C@@H](NC(N)=O)CCC1	448484	SXLLTOFPNLDLTG-LBPRGKRZSA-N	257.337	2.532	0	50	CFAA	
CC[C@@H](OC)C(=O)N(CC)CCOc1cccc(C)c1	55269553	VFWRQXSFURUUOJ-OAHLLOKOSA-N	279.380	2.647	0	50	CFAA	
c1ccc(CCc2n[nH]c(CSc3ncccn3)n2)cc1	65383678	CSVKNGYGALLBEJ-UHFFFAOYSA-N	297.387	2.672	0	50	CFAA	
Cc1ccc(CN(CCN(C)C)C(=O)[C@@H]2[C@H]3CCC[C@H]32)o1	247370870	RVFGTBBXFKZXKW-ZSHCYNCHSA-N	290.407	2.524	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1	466270	YLOQYCVUGOEEMV-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
CC[C@H](O)c1nc(C(C)C)nn1-c1ccccc1OC	65408787	GTSMACDMWGLXFQ-LBPRGKRZSA-N	275.352	2.843	0	50	CFAA	
CCc1ccc(-c2nccn2CCn2ccnc2)o1	67712832	IWQNGLIHLOABCB-UHFFFAOYSA-N	256.309	2.602	0	50	CFAA	
Cc1csc2c(=O)n([C@@H](C)Cc3cccnc3)cnc12	32573444	FDBKOOAQKMJOLE-NSHDSACASA-N	285.372	2.965	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1C	2755053	YXWVNTKNEGLZIE-RYUDHWBXSA-N	281.421	2.970	0	50	CFAA	
Cc1nccc(CCC(=O)N2CC3(CCC3)[C@H]2C2CC2)n1	357311056	YQVYZRWJYGYHDU-MRXNPFEDSA-N	285.391	2.509	0	50	CFAA	
c1ccc2c(N3CCCN(C4CC4)CC3)ccnc2c1	171831580	HJJABFRWWWFFSZ-UHFFFAOYSA-N	267.376	2.909	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N1CC[C@H](N)C[C@@H]1C	237638984	RVELEAURWSOQLH-HAGUTBJNSA-N	276.355	2.567	0	50	CFAA	
Cc1occc1C(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1	334226035	ZFOGHRCHIDSDCG-HIFRSBDPSA-N	289.306	2.675	0	50	CFAA	
CN(C(=O)c1ccc(=O)[nH]c1)[C@@H]1CCCc2ccccc21	37493520	MOAUFPXGBZPMBS-OAHLLOKOSA-N	282.343	2.525	0	50	CFAA	
CSc1ccc(C(=O)N(C)C[C@@]2(C)CCN(C)C2)cc1	218812975	VPRCTMUGZSNBHB-INIZCTEOSA-N	292.448	2.822	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)C(=O)Cc1cccc(F)c1	74599768	HNARZGNKTQARCN-HNNXBMFYSA-N	279.355	2.786	0	50	CFAA	
O=C(Nc1nc2ccccc2s1)[C@@H]1C[C@]12CCOC2	336020398	MOYQVSNSQUHDJC-XPTSAGLGSA-N	274.345	2.661	0	50	CFAA	
Cc1ccc(C)c([C@@H](O)CN2CCC[C@H]2C(C)(C)O)c1	242048154	VTIIUUBKLZEWLN-HOTGVXAUSA-N	277.408	2.572	0	50	CFAA	
Cc1nnc(NC(=O)C[C@@H]2C=CCCC2)n1C1CC1	285415476	NIZSWKKFUASMNW-LLVKDONJSA-N	260.341	2.606	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1	226395105	ULEAAUMPKFBJJA-VQISRLSMSA-N	283.327	2.591	0	50	CFAA	
Cc1nc(-c2ccc([C@H](C)N(C)C)cc2)c2cnn(C)c2n1	426533931	DOMCYKMTYBCTHJ-NSHDSACASA-N	295.390	2.961	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@](CC)(CO)C2)ccn1	91645230	FCMNGYWSRJRWEE-QGZVFWFLSA-N	290.407	2.659	0	50	CFAA	
CCN1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CCN2CC1	95362815	JQNZPTWJJKMRIJ-RCCFBDPRSA-N	286.419	2.577	0	50	CFAA	
CC1(C)CNC(=O)c2nc(-c3nc4ccccc4o3)[nH]c2C1	95381476	UARFTHNAMUAOFE-UHFFFAOYSA-N	296.330	2.530	0	50	CFAA	
Cc1cc2c(cc1NC(=O)N(C)C1CCC1)OCO2	180097369	ZEKSUHPHWRQZKF-UHFFFAOYSA-N	262.309	2.740	0	50	CFAA	
C[C@@H]1CCCC[C@H]1OCCNC(=O)c1ccc(O)cc1F	181141109	WOLLZQGRJCTITR-IAQYHMDHSA-N	295.354	2.856	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2C)CCN(C)[C@H]1C	255963356	AVJHHMSHPYWQSR-XJKSGUPXSA-N	261.365	2.868	0	50	CFAA	
Fc1ccc(Cc2noc([C@@H]3C[C@H]4CC[C@H]3O4)n2)cc1	264986842	OABOZQJVPIXBRI-JHJVBQTASA-N	274.295	2.834	0	50	CFAA	
Cc1cccc2oc(CNC(=O)[C@]3(C)CCCCO3)nc12	534652495	ZENWPBNTOVKTAV-INIZCTEOSA-N	288.347	2.712	0	50	CFAA	
Cc1cccc(-c2nccn2Cc2ccccn2)n1	1940196035	FMOSBDCFMIAQSR-UHFFFAOYSA-N	250.305	2.697	0	50	CFAA	
CCC1=NO[C@@H](Cn2cnc3c(Cl)cccc3c2=O)C1	584894761	PJADWHYQBWIJRA-SNVBAGLBSA-N	291.738	2.605	0	50	CFAA	
CN(CC[C@H](O)c1ccccc1)CCC1(O)CCCC1	670471760	OAOSXJLKYGWBMT-INIZCTEOSA-N	277.408	2.737	0	50	CFAA	
CCCCc1nc(CN2CCc3nocc3C2)c(Cl)[nH]1	670474149	VMDFQSJCQSJPNI-UHFFFAOYSA-N	294.786	2.952	0	50	CFAA	
C=CC(=O)N[C@H](Cc1ccccc1)c1ccccn1	1353225083	JGIJKEMLYBMPEN-OAHLLOKOSA-N	252.317	2.668	0	50	CFAA	
Cc1cc(CNc2ccc(Br)cc2CO)n[nH]1	1548452885	WHFLCSHTZITABO-UHFFFAOYSA-N	296.168	2.585	0	50	CFAA	
C=CC(=O)N1CCC(Cc2nc3ccc(F)cc3o2)CC1	888098814	RYRBCUJMSYHLDO-UHFFFAOYSA-N	288.322	2.934	0	50	CFAA	
OCc1coc2cc(I)ccc12	66055208	OGBKTSZBGVZCRV-UHFFFAOYSA-N	274.057	2.530	0	50	CFAA	in-vitro
O=C(CC1(O)CCCCC1)N1CCCC[C@H]1c1ncc[nH]1	304423201	HLSXFTFDGYISCT-ZDUSSCGKSA-N	291.395	2.549	0	50	CFAA	
CCNC(=O)C[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C	408519329	GHVSPYNEHVOWFN-VXGBXAGGSA-N	284.400	2.596	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN1CCO[C@H]2CCCC[C@@H]21	91978666	ZGELSMDEHNBBCI-KBPBESRZSA-N	297.830	2.779	0	50	CFAA	
CS(=O)(=O)c1ccc(NCCC[C@H]2CCCCO2)cc1	273940733	LOSWCJMHBYTLFC-CQSZACIVSA-N	297.420	2.851	0	50	CFAA	
CN1CC[C@H](c2nc(-c3cccc4[nH]ccc34)no2)CC1=O	546980781	BLFPRQIYJWRALF-JTQLQIEISA-N	296.330	2.554	0	50	CFAA	
CCCc1cc(NC(=O)[C@H]2CCCO[C@@H]2CC)n(C)n1	277632964	LCMYPNOKKFZQAD-QWHCGFSZSA-N	279.384	2.516	0	50	CFAA	
Cc1c(/C=C/c2cnnn2C)nc2ccccc2c1C(=O)O	170023569	FMUYIIGTVZPYQC-BQYQJAHWSA-N	294.314	2.540	0	50	CFAA	
CCOc1ccc(CNC(=O)[C@H]2CCCO[C@@H]2C)cc1F	191363528	PKHUCLXXGHNIKM-YPMHNXCESA-N	295.354	2.656	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)c2cc(F)cnc2O)C1	585114128	MREDOLASYKWIGM-LLVKDONJSA-N	298.383	2.674	0	50	CFAA	
CC(C)c1nnc(CN2c3ccccc3C[C@@]2(C)CO)o1	1615551738	NMYHUMIDTXGOOV-INIZCTEOSA-N	287.363	2.507	0	50	CFAA	
Cc1conc1CNC(=O)[C@@H]1C[C@H]1C1CCCCC1	1616038828	RIIYRDKTVSZRNA-QWHCGFSZSA-N	262.353	2.816	0	50	CFAA	
C[C@H]1CCCCN1S(=O)(=O)c1c(F)cccc1F	387139	DJHJNGBTQVTEOA-VIFPVBQESA-N	275.320	2.528	0	50	CFAA	
COC(=O)c1ccc(Cl)c(NC(=O)c2ccco2)c1	515548	RIUZWWTXDOKWKC-UHFFFAOYSA-N	279.679	2.972	0	50	CFAA	
CCN1CC[C@@H](CN2CCCN(C3CCCCC3)CC2)C1	1506403854	WKUOIZSHMCVTOL-QGZVFWFLSA-N	293.499	2.669	0	50	CFAA	
Cc1cc(N2CCC[C@H](c3cc(O)ncn3)C2)cc(C)n1	1506399756	QIBGNQPKGHPYRI-ZDUSSCGKSA-N	284.363	2.578	0	50	CFAA	
C[C@H]1CN(Cc2cccc3cccnc23)[C@@H](C)CO1	225220031	KJJQPHAQWNARPC-STQMWFEESA-N	256.349	2.844	0	50	CFAA	
O=C(CSc1ncccc1C(=O)O)c1ccccc1	2451124	MJHMABNIGSEYKN-UHFFFAOYSA-N	273.313	2.755	0	50	CFAA	in-vitro
Cc1nc(C)c(-c2nnc3n2C[C@H](c2ccccc2)C3)o1	1800407992	AJYBRQQDHUBOLN-CYBMUJFWSA-N	280.331	2.890	0	50	CFAA	
COc1ccccc1C1(NC(=O)[C@H](C)CSC)CC1	592677111	SVXBKMJYZHCHMB-LLVKDONJSA-N	279.405	2.800	0	50	CFAA	
O=C(Nc1ccccc1)c1ccc(Cl)cc1-n1cnnn1	12391791	REXRVQDHNFQEKF-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
O=C(O)CCc1nc(-c2ccccc2Br)no1	17087020	QRTXQLGCNGCFMH-UHFFFAOYSA-N	297.108	2.516	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2O[C@@H](C)C[C@H]2C)cc2n[nH]cc12	407970451	ZXBQRJXHIGMVPC-ISTVAULSSA-N	273.336	2.623	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2C[C@H]2c2cccnc2)ccc1C(=O)O	120407268	FJHOGEPUFKGPRZ-GJZGRUSLSA-N	296.326	2.830	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)Cc2cccc3ccccc23)C1	237643669	QVEQUFUGBHVQCR-SFHVURJKSA-N	297.354	2.706	0	50	CFAA	
COC1(CNC(=O)N[C@H]2CCCc3sccc32)CCC1	130617481	ZZQXBDMGHBEKPK-LBPRGKRZSA-N	294.420	2.994	0	50	CFAA	
CC(C)S(=O)(=O)c1cccc(Br)c1	19878106	XPYUPOJVBBWILU-UHFFFAOYSA-N	263.156	2.631	0	50	CFAA	in-vitro
O=C(CSc1nncs1)c1ccc(F)cc1	20281751	RQMOFJZHBYMLDP-UHFFFAOYSA-N	254.311	2.652	0	50	CFAA	in-vitro
Cc1ccc(CCCN2CCCC[C@@H]2[C@@H](C)CO)cn1	952883570	NPTKVOPBYQPASJ-WMLDXEAASA-N	276.424	2.806	0	50	CFAA	
C=CC(=O)N(C1CCCC1)[C@H](C)c1nnc2ccccn12	1875375832	JRIAGDJPKYSFQX-GFCCVEGCSA-N	284.363	2.748	0	50	CFAA	
Cc1cccc2c1O[C@H](C(=O)Nc1ccnn1C1CCC1)C2	890363041	CZONPOOCFNHRFP-AWEZNQCLSA-N	297.358	2.859	0	50	CFAA	
Cc1ccc(O)c(C(=O)N(C)CCC2CCOCC2)c1	154518683	ZNWXPHDAISHUNU-UHFFFAOYSA-N	277.364	2.589	0	50	CFAA	
O=C(NC[C@@H]1CC2(CC2)CO1)[C@@H]1CC=Cc2ccccc21	2325782267	IWTVPWAFQWBYMY-GOEBONIOSA-N	283.371	2.872	0	50	CFAA	
CCc1cccnc1C(=O)N=c1cc(CC(C)(C)C)o[nH]1	2325790391	IQMUMHRTLYZEEX-UHFFFAOYSA-N	287.363	2.895	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(C)o2)C1	214430	NCTQOYKZQROFFX-AWEZNQCLSA-N	278.396	2.668	0	50	CFAA	
Cc1nc2ccccc2c(=O)n1Nc1ccccc1	363898	LKNSGCJDJRSIFZ-UHFFFAOYSA-N	251.289	2.580	0	50	CFAA	
COC(=O)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	400496	ZIBJMHKGCYNGRE-UHFFFAOYSA-N	298.147	2.526	0	50	CFAA	
Cc1cc(C(=O)COc2ccc(F)cc2)c(O)cc1O	407240	ALTDQXDYHDNAIX-UHFFFAOYSA-N	276.263	2.807	0	50	CFAA	
COc1cccc(C(=O)OCC(=O)c2ccccc2)c1	442983	QFVSVAYXEGCLLJ-UHFFFAOYSA-N	270.284	2.735	0	50	CFAA	
COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC	448157	PSYDMQMBDOLEEN-UHFFFAOYSA-N	290.271	2.528	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(N)=O	476148	GOMVJXJPIOTSAW-HNNXBMFYSA-N	298.342	2.582	0	50	CFAA	
O=C(CSc1ncn[nH]1)c1ccc(Br)cc1	1104243	HUOQZGNRJIONBK-UHFFFAOYSA-N	298.165	2.542	0	50	CFAA	
COc1c(C)cc(Nc2ncnc(SC)n2)cc1C	2356159119	MUVPPSGJLJNQNB-UHFFFAOYSA-N	276.365	2.963	0	50	CFAA	
OCCNCCCCOc1ccc(Cl)c(Cl)c1	3003371	FKPFJVHYEVJVQP-UHFFFAOYSA-N	278.179	2.734	0	50	CFAA	
CC(C)C[C@H](NC1=NC(C)(C)Cc2ccccc21)C(=O)O	4008766	CFSVWPQERLQYDF-AWEZNQCLSA-N	288.391	2.857	0	50	CFAA	biogenic
Cn1ccnc1SCc1cc(=O)[nH]c2ccccc12	8584475	FZVMUYSZQWOGJI-UHFFFAOYSA-N	271.345	2.554	0	50	CFAA	
CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)C(C)(C)C	8964422	WAPGWFSPFPERCA-UHFFFAOYSA-N	286.375	2.923	0	50	CFAA	
COc1ccc([C@H]2C=C(C)Nc3nc(SC)nn32)cc1	100701089	CYRINNQESKZHGL-GFCCVEGCSA-N	288.376	2.927	0	50	CFAA	
CN1CCC2(CC1)CCN(CCOCc1ccccc1)C2	65405860	KBLCTUYEMOPZEN-UHFFFAOYSA-N	288.435	2.621	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)no1	252527785	DJACPUOCVVDSPO-MLGOLLRUSA-N	292.379	2.565	0	50	CFAA	
CCN(CCN1CCCCCC1)Cc1cscn1	216185235	UNPHYRVGCKGGJX-UHFFFAOYSA-N	267.442	2.841	0	50	CFAA	
COC(=O)c1sccc1Oc1ccc(Cl)nn1	1391248	OXCJDPFXQUOMNA-UHFFFAOYSA-N	270.697	2.770	0	50	CFAA	
CC[C@H](c1ccccc1)c1nnc2n1CC[C@@H](C(=O)OC)C2	601043818	BXEIBUSBJXFFBU-ZIAGYGMSSA-N	299.374	2.555	0	50	CFAA	
COC[C@H]1CCN(c2cc(C(C)C)nc3cc(C)nn23)C1	72439912	JNLRHBNLWDCZHU-ZDUSSCGKSA-N	288.395	2.634	0	50	CFAA	
CCn1cc([C@@H](C)NC(=O)N2Cc3ccc(C)cc3C2)cn1	334686088	CKBPQKVHOCDJDG-CYBMUJFWSA-N	298.390	2.998	0	50	CFAA	
CCCCN(C/C=C/c1ccccc1)C[C@@]1(O)CCNC1	77458285	KETPQHSSICBLNK-RUJXFNLJSA-N	288.435	2.526	0	50	CFAA	
CCCCc1nc(-c2nccn2CCn2cccn2)c[nH]1	71419599	SRXINMCYPXSUBK-UHFFFAOYSA-N	284.367	2.513	0	50	CFAA	
CC(C)n1cc(C(=O)NCc2ccc(F)cc2)cn1	188487316	WRLZYIRUSGYBLB-UHFFFAOYSA-N	261.300	2.533	0	50	CFAA	
CC[C@@H](OC1CCCCC1)C(=O)NCc1ccc[nH]1	132798362	XRDZJYWOPSSURM-CQSZACIVSA-N	264.369	2.759	0	50	CFAA	
CN(c1cc([C@@H]2CCOC2)ncn1)C1CCCCC1	426518458	ZEOWLCPGILNPSA-GFCCVEGCSA-N	261.369	2.749	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H]2c2cccnc2)no1	82107664	FULZHKCPWFGFQA-HNNXBMFYSA-N	285.347	2.999	0	50	CFAA	
COc1ccc(F)c(-c2ccc(OC)c(C(N)=O)c2)c1	426533803	OOUUFXWVILWDLT-UHFFFAOYSA-N	275.279	2.609	0	50	CFAA	
CCN1CCCC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1	97546603	REKWXBCQOTZUTI-AWEZNQCLSA-N	298.789	2.970	0	50	CFAA	
Cc1cccc(CN(C)Cc2noc(C(C)C)n2)n1	97696340	PFNBQQWZRUYUOJ-UHFFFAOYSA-N	260.341	2.528	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](CNC(=O)C1CCCC1)C2	91304637	CBPGOXKDFNZLME-LBPRGKRZSA-N	289.375	2.553	0	50	CFAA	
Cc1noc(CCC(=O)Nc2nc(C(C)C)c(C)s2)n1	617244843	MOTOTKCOEWQATE-UHFFFAOYSA-N	294.380	2.838	0	50	CFAA	
Cc1ccc([C@H](O)CN2CCC[C@H](c3ncc[nH]3)C2)cc1	267471598	YAKRNPOXKDHQCT-JKSUJKDBSA-N	285.391	2.631	0	50	CFAA	
OCCNCc1ccc(C[C@@H]2COc3ccccc3C2)cc1	91434421	XIQUHIUYUOWXOW-KRWDZBQOSA-N	297.398	2.562	0	50	CFAA	
C1=CC[C@H]2CN(c3nccc(-c4ccccn4)n3)C[C@H]2C1	97474924	VWRGUWGQSLNNLS-OKILXGFUSA-N	278.359	2.941	0	50	CFAA	
COc1ccc(CN2CC[C@H]2C(=O)OC(C)(C)C)cc1	526056117	YCZVJYBBDJMWJQ-AWEZNQCLSA-N	277.364	2.611	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1	239310271	IGZBMAFHMCJSPF-NQLMQOPMSA-N	293.366	2.861	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)c1	239175750	QPAVDYGSTXOHOV-OCKGCPIVSA-N	293.366	2.861	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)CCS1	248342496	JOUXLXGKEVQRKH-XQHKEYJVSA-N	253.411	2.633	0	50	CFAA	
C[C@@H](c1ccncn1)N(C)Cc1cc(C2CC2)on1	243893129	AODBTILOUQISCT-JTQLQIEISA-N	258.325	2.535	0	50	CFAA	
COc1ccnc(C(=O)NCc2cccc3[nH]ccc23)c1	244794866	QVIYNROSUNDXBD-UHFFFAOYSA-N	281.315	2.502	0	50	CFAA	
CCn1ccc(CN(C)[C@@H](C)Cc2ccccc2OC)n1	244852876	VAVBMSQWNRXGLS-AWEZNQCLSA-N	287.407	2.975	0	50	CFAA	
CCO[C@H](C)CN(C)CCC(=O)Nc1ccc(C)c(F)c1	244884337	YKKIKDXOXCEUSY-CYBMUJFWSA-N	296.386	2.820	0	50	CFAA	
CC1(C)CN(C(=O)C2CCCCCC2)CCCO1	253427208	XQAOGBMTCAEWHX-UHFFFAOYSA-N	253.386	2.984	0	50	CFAA	
CCC[C@@H](C(=O)N1Cc2ccccc2C2(CC2)C1)N(C)C	184659994	VDPCPCASZBZTGI-INIZCTEOSA-N	286.419	2.791	0	50	CFAA	
CCc1nccn1C[C@H](C)NCC1(N(C)C)CCCCC1	584887652	KRRGCLVZEOVTMU-HNNXBMFYSA-N	292.471	2.688	0	50	CFAA	
O=C1CCc2c1cccc2C(=O)N1C[C@H]2CC[C@H](C2)C1	670447864	HKKARSAFDRNYGL-TXEJJXNPSA-N	269.344	2.688	0	50	CFAA	
CCc1cc(N2CCN(C[C@H]3CC=CCC3)CC2)ncn1	670451513	GUXGGNPDYSUULH-HNNXBMFYSA-N	286.423	2.517	0	50	CFAA	
CCc1nc2n(n1)CCC[C@@H]2N[C@H]1CCC[C@@H](C)C1	685939676	IBGIZIKJCKURKZ-AGIUHOORSA-N	262.401	2.844	0	50	CFAA	
CC(C)c1ccc(CNC(=O)[C@@H]2C[C@@H]3C[C@H](N)[C@@H]3C2)cc1	1553388457	FQYLHYKQGQQAPJ-VQHPVUNQSA-N	286.419	2.800	0	50	CFAA	
O=C(O)c1cc2cc(Br)ccc2cn1	95496167	WXVPUINLXIXGEP-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
CC1CCC(N(C)CC(=O)NCc2ccc(F)cc2)CC1	170073627	MLAMSSKBOAOUIT-UHFFFAOYSA-N	292.398	2.952	0	50	CFAA	
NCc1cc(C(=O)Nc2ccccc2OCC2CC2)co1	187863998	KCBRGQZGOWDJQL-UHFFFAOYSA-N	286.331	2.779	0	50	CFAA	
CC[C@@](C)(O)Cc1cn(CC2CCC(F)(F)CC2)nn1	641139211	UPVONAMERBRVAO-CYBMUJFWSA-N	287.354	2.807	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2C(=O)C[C@H]1CCc2ccccc21	649452854	VJZKIZAHFBVEQA-RRCSTGOVSA-N	299.370	2.571	0	50	CFAA	
CC(C)c1ccc(C(=O)NC2CCC(C(=O)O)CC2)nc1	659130127	FDHNLWYELDUBER-UHFFFAOYSA-N	290.363	2.578	0	50	CFAA	
CCN(C(=O)c1nn(C)cc1C)[C@@H]1CCCc2cccnc21	1615038184	JJEKJJUJWNCBKV-CQSZACIVSA-N	298.390	2.663	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2CCCCC2)cc1C	64556	NOWUDYBBYBIBDD-OAHLLOKOSA-N	263.381	2.529	0	50	CFAA	
CCO[C@H](c1noc(-c2nocc2C)n1)C(C)C	904128202	YETUTHGYJIDNGA-JTQLQIEISA-N	251.286	2.767	0	50	CFAA	
CCCNC(=O)c1cccc(-c2cncc(O)c2)c1	1875249958	MYECTQJBRXPVAD-UHFFFAOYSA-N	256.305	2.594	0	50	CFAA	
O=C(NCc1ccco1)c1ccc(Br)cc1	37545	BFFZHBHYXIHNKW-UHFFFAOYSA-N	280.121	2.972	0	50	CFAA	in-vitro
CCc1cc(NCCc2ccccn2)nc(N2CCCC2)n1	1529106935	VBZLAWYPZHLKIZ-UHFFFAOYSA-N	297.406	2.689	0	50	CFAA	
COc1ccccc1[C@H](C)N(C)Cc1nc(C(=O)O)co1	1529189295	KRTJHOCIDGKQIM-JTQLQIEISA-N	290.319	2.574	0	50	CFAA	
O=C(O)CCN1CCC(CCc2ccc(O)cc2)CC1	532881899	WDFTXHGJBMKDCA-UHFFFAOYSA-N	277.364	2.512	0	50	CFAA	
O=C(CCc1c[nH]c2ccccc12)N1CCC[C@H]1C1(O)CC1	1772804297	LKYNLOOUHJGCBH-INIZCTEOSA-N	298.386	2.616	0	50	CFAA	
Cc1ccc(OCCn2cnc3ccccc3c2=O)cc1	5466216	FCFFEXLPHOKILM-UHFFFAOYSA-N	280.327	2.784	0	50	CFAA	
Cc1ccccc1NC(=O)CNC(=O)c1ccc(F)cc1	13012452	AMQSXDLDMCZISD-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
CCCc1ccc([C@H](C)NC(=O)[C@@H]2CCCO2)cc1	13329063	RJJVDGNFNIOLSZ-WFASDCNBSA-N	261.365	2.995	0	50	CFAA	
COC(=O)CNC(=O)N1CCCCC[C@@H]1c1cccs1	15867163	LYSRYJGCJRHOIB-LLVKDONJSA-N	296.392	2.548	0	50	CFAA	
Cn1cc(CN2CCO[C@@H](CCCc3ccccc3)C2)cn1	19791026	HONKHMXBPVKWIB-SFHVURJKSA-N	299.418	2.644	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@@H]2c2cccnc2)ccn1C	684949089	BWQSKFYPGGERJV-OAHLLOKOSA-N	269.348	2.706	0	50	CFAA	
CC(C)c1ccc(C(=O)N(C[C@H](C)C(=O)O)C2CC2)nc1	577507879	AKNRQTMEJXBCCN-NSHDSACASA-N	290.363	2.530	0	50	CFAA	
CC[C@]1(CC(=O)O)OCCc2c1[nH]c1ccccc21	26259727	OVKMSIKSGLLUIS-OAHLLOKOSA-N	259.305	2.821	0	50	CFAA	in-vitro
Oc1ccc2c(c1)CCN(CCCCCn1cccn1)CC2	591375122	AKXBUVUEJNFAJL-UHFFFAOYSA-N	299.418	2.860	0	50	CFAA	
Cc1n[nH]cc1CNC[C@@H]1CCCc2ccc(C(=O)O)cc21	901878893	LMECCUPKKNNNFT-AWEZNQCLSA-N	299.374	2.626	0	50	CFAA	
Cn1nc(C2CC2)cc1C(=O)Nc1nc2ccc(F)cc2[nH]1	935699777	YSCZYPJIVGXGQT-UHFFFAOYSA-N	299.309	2.565	0	50	CFAA	
O=C(CCc1n[nH]c2c1CCCC2)N1CCCCCC1	1875278323	QCINBCBJEAGAMG-UHFFFAOYSA-N	275.396	2.624	0	50	CFAA	
C[C@@]1(C(=O)NCc2ccc3oc(=N)[nH]c3c2)C[C@H]2CC[C@H]1C2	1875274845	NLKJJVNXMNLOEL-QAGHZCBJSA-N	299.374	2.683	0	50	CFAA	
C1=CC[C@@H](CN2CCN(Cc3ccco3)CC2)CC1	19342342	AAXKJJXQIOKEKP-OAHLLOKOSA-N	260.381	2.754	0	50	CFAA	
CC(C)Oc1ccccc1CN1CCCC[C@@H]1C(=O)O	158370556	CTVJUPZKNMGLBI-CQSZACIVSA-N	277.364	2.913	0	50	CFAA	
COCc1nc(-c2ccc(F)c(C(F)(F)F)c2)nn1C	2100482502	DONMXPQRMSUJTA-UHFFFAOYSA-N	289.232	2.786	0	50	CFAA	
O=C(c1cccc(NC(=O)C23CC2C3)c1)N1CCCCC1	2325897612	APUZQDGOVTZYQT-UHFFFAOYSA-N	284.359	2.661	0	50	CFAA	
O=c1c(Cl)c(Cl)cnn1Cc1ccc(F)cc1	37958	LLNJUQCJFCJEPC-UHFFFAOYSA-N	273.094	2.738	0	50	CFAA	
Cc1ccccc1NC(=S)NCc1cccnc1	79535	ZZQFJAXPYNVYIR-UHFFFAOYSA-N	257.362	2.877	0	50	CFAA	
Cc1cccc(N2C(=O)C(Cl)=C(Cl)C2=O)c1C	98258	GZGLMOZMMCGCRQ-UHFFFAOYSA-N	270.115	2.866	0	50	CFAA	
Cc1cc(C)n(C[C@@H](O)COc2ccc(Cl)cc2)n1	177580	MEYUMIPEDPRSSE-CYBMUJFWSA-N	280.755	2.593	0	50	CFAA	
Cc1ccc2c(=O)c(C(=O)c3ccco3)coc2c1	275435	BZMVTIXEVBZYAX-UHFFFAOYSA-N	254.241	2.925	0	50	CFAA	biogenic
C[C@H]1CN(C(=O)Nc2ccccc2Cl)C[C@@H](C)O1	396869	DYMNXUKURZDBRP-AOOOYVTPSA-N	268.744	2.981	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccc(Br)cc1	405221	AZBNUODSMLNLJG-MRVPVSSYSA-N	256.143	2.977	0	50	CFAA	
Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1C	525177	XGMULQJOKRAFJU-UHFFFAOYSA-N	292.338	2.896	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1c(F)cccc1F	1056318	AJQXHMJIKIYRHF-UHFFFAOYSA-N	277.226	2.946	0	50	CFAA	
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CNc1ccccc1)C2=O	2023655	UBTMTEZAFGHDDU-SUMWQHHRSA-N	286.375	2.867	0	50	CFAA	
COc1cc(C=O)ccc1OC(=O)c1ccccc1	2689468	QOIUOGAGPASFII-UHFFFAOYSA-N	256.257	2.727	0	50	CFAA	biogenic
Fc1ccc(OCCOCCN2CCCCC2)cc1	2896443	KCSUKODQLYQEHV-UHFFFAOYSA-N	267.344	2.707	0	50	CFAA	
O=C1C[C@@H](c2cccc(O)c2)c2cc3c(cc2N1)OCCO3	4910984	ZNVSCNVZNIDGMP-LBPRGKRZSA-N	297.310	2.638	0	50	CFAA	
O=C(NCc1ccccn1)c1cc(Br)cs1	6616607	XCIFIAAVPYZZBQ-UHFFFAOYSA-N	297.177	2.836	0	50	CFAA	
CNC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1	6743720	IILFNPFVWQNGKI-GFCCVEGCSA-N	255.317	2.867	0	50	CFAA	
CCO[C@@H]1C[C@H](NC[C@@H](O)c2ccco2)C12CCCC2	221719210	WLDDIBYRQYASLH-VHDGCEQUSA-N	279.380	2.640	0	50	CFAA	
CC(C)Oc1ccc(OCCCN2CCOCC2)cc1	20652707	YVDJKPNYGOBIFZ-UHFFFAOYSA-N	279.380	2.575	0	50	CFAA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)Nc1ccc(Cl)nc1)C2	102647278	BYTIIUUBUGXWAM-IWIIMEHWSA-N	295.770	2.624	0	50	CFAA	
CNc1cc(C)nc2c(-c3ccc(F)cc3)cnn12	9304380	JHAPKZFPVLPQEJ-UHFFFAOYSA-N	256.284	2.886	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN1C(=O)Cn1ccccc1=O	55780314	TVUMGWFDJBHSFC-MRXNPFEDSA-N	296.370	2.520	0	50	CFAA	
COc1cccc(N2CCN(Cc3ccc(C)o3)CC2)c1	23281020	FJZYWZHUDATVTR-UHFFFAOYSA-N	286.375	2.919	0	50	CFAA	
CCN(C)C(C)(C)Cn1ccnc1-c1ccccn1	67787375	XGVGMFFBNSEZAO-UHFFFAOYSA-N	258.369	2.675	0	50	CFAA	
Cc1nc[nH]c1CN(C)Cc1cccc2ncccc12	65407175	YQAIEPOSLYCEFJ-UHFFFAOYSA-N	266.348	2.898	0	50	CFAA	
CO[C@H](C(=O)N1CCC[C@@H](Nc2ccccc2)C1)C1CC1	281518671	JAHFKSQPRNWCDD-CVEARBPZSA-N	288.391	2.515	0	50	CFAA	
CCOC(=O)c1c(-c2ccc(O)c(OC)c2)csc1N	31829547	GMZXQXDYRLXQNM-UHFFFAOYSA-N	293.344	2.888	0	50	CFAA	
C[C@@H]1[C@@H](NC(=O)Cc2ccc(F)cn2)CCC[C@H]1C	253404614	BJRILRVXIAQMBS-SUNKGSAMSA-N	264.344	2.704	0	50	CFAA	
CCc1nsc(N2CC[C@H]3[C@@H](CCCN3C3CC3)C2)n1	253431340	ZRXBKFJISWOBID-AAEUAGOBSA-N	292.452	2.554	0	50	CFAA	
CCOC(=O)Cn1c(=N)sc2cc(C(C)C)ccc21	217430539	WZHBVCUWHOEDAJ-UHFFFAOYSA-N	278.377	2.869	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1nn(C)cc1Cl	215165039	KWRJKJHDBUYLRY-JTQLQIEISA-N	267.760	2.644	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@H]1C(=O)O)c1cc2ccccc2o1	237409838	VFLIDVFLSWOXFT-JQWIXIFHSA-N	287.315	2.612	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)[C@H]2CC=CCC2)C[C@@H]1c1ccccc1	262930129	OUKQNYWBIXRDJO-ARFHVFGLSA-N	299.370	2.670	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)C/C=C/c2cccc(F)c2)C1	237941898	UOAPEZKIYWXQIG-ADQTWTKMSA-N	291.322	2.552	0	50	CFAA	
CC(C)[C@H](NC(=O)C(=O)C(C)(C)C)c1ccccn1	223482631	VLZWVLQUJFUMKT-LBPRGKRZSA-N	262.353	2.510	0	50	CFAA	
O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CCCNC1	41327768	BGUUQDKRCNYJFQ-JTQLQIEISA-N	257.255	2.888	0	50	CFAA	
O=C(c1cccc(F)c1F)N1CCO[C@@H](c2ccco2)C1	176724132	KFLTUUWJCQIFRL-CYBMUJFWSA-N	293.269	2.772	0	50	CFAA	
Cc1ccc(S[C@@H](C)C(=O)NCC2CCNCC2)cc1	428140380	FTPUXOHMWBVGBN-ZDUSSCGKSA-N	292.448	2.591	0	50	CFAA	
COc1ccc(/C=C/C(=O)O)c(Br)c1	146608172	SVYFKHQTEBUNEY-HWKANZROSA-N	257.083	2.556	0	50	CFAA	
Cc1ccsc1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1	91434735	GVFDKBLEBMDTPM-NWDGAFQWSA-N	267.394	2.845	0	50	CFAA	
Cc1nc2c(NCc3snnc3C(C)C)ncnc2o1	91656310	XLEDVHHISNPKGR-UHFFFAOYSA-N	290.352	2.513	0	50	CFAA	
Cc1ccc(-c2cnc3nc(C)nn3c2)c(-n2cccn2)c1	426434436	IBTHDGQIZSPQEH-UHFFFAOYSA-N	290.330	2.594	0	50	CFAA	
CCN(C)C(C)(C)C(=O)c1ccc(OC)c(OC)c1	96027094	BRDHLWBKKVRJIQ-UHFFFAOYSA-N	265.353	2.617	0	50	CFAA	
CN1CCN(c2ccc(/C=C/C3CCCCC3)nn2)CC1	426428767	KKNQRIBIDHZKAE-BQYQJAHWSA-N	286.423	2.822	0	50	CFAA	
CCC1=NO[C@@H](Cn2c(C)cc(=O)c3ccccc32)C1	95362131	NSCVLBHAHIDGIZ-CYBMUJFWSA-N	270.332	2.865	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccccc1CCN)C2	95377132	IYOQKQSMKGYODW-CQSZACIVSA-N	297.398	2.990	0	50	CFAA	
O=C(Cc1ccsc1)N1CCC[C@@](CO)(CC2CC2)C1	92066077	QPANOOAEXAQDCR-MRXNPFEDSA-N	293.432	2.692	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Cl)cc2F)C[C@@]1(O)C1CC1	91503892	VYMCASFVJOBQOD-PSLIRLAXSA-N	297.757	2.712	0	50	CFAA	
c1ccc2c(c1)ncn2CCN1CCC[C@@H](c2cc[nH]n2)C1	252505375	VQOAZHBTSIFAKT-CQSZACIVSA-N	295.390	2.639	0	50	CFAA	
CCOCC1(CNC(=O)c2cccc(F)c2F)CCC1	534647963	IYXIDTIALMBATH-UHFFFAOYSA-N	283.318	2.901	0	50	CFAA	
CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(C)cc2c1	828109015	GGAHHDLZVHLNAH-AWEZNQCLSA-N	286.331	2.691	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC(/C=C/CO)CC1	575442453	RBEUOISBJWMSBJ-QPJJXVBHSA-N	275.348	2.584	0	50	CFAA	
CC[C@H](NC(=O)c1oc(C)nc1C)c1cccc(C)n1	584888958	XKZRWHPRHSNJSW-LBPRGKRZSA-N	273.336	2.876	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1CCC[C@@H](c2ccccc2)C1	584898583	LAHCFNMDJBHLTL-OAHLLOKOSA-N	283.375	2.748	0	50	CFAA	
CCN1CCC[C@@H]1CN1CC(Oc2ccc(C)cc2)C1	670460705	HHAIPRFVZQSIRT-OAHLLOKOSA-N	274.408	2.542	0	50	CFAA	
OCCn1ccnc1-c1ccc(C(F)(F)F)cc1	67673383	COPSFLCCLKGGSZ-UHFFFAOYSA-N	256.227	2.561	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2[nH]c(CC)nc2C)C1	952966703	DRXIJCXIRJGILX-CYBMUJFWSA-N	265.401	2.672	0	50	CFAA	
COc1cccc([C@H]2CCN(CCC(=O)O)C2(C)C)c1	1594125078	KZBXSLMLRLQESH-CQSZACIVSA-N	277.364	2.738	0	50	CFAA	
CC(=O)N(C[C@@H]1CCCN1Cc1cccs1)C1CC1	275811817	UDIHPUJNVDCNRN-AWEZNQCLSA-N	278.421	2.723	0	50	CFAA	
CC(C)c1nc(/C=C/c2cccnc2)ncc1C(=O)O	169989284	XSGKHQQAAPAWSY-AATRIKPKSA-N	269.304	2.864	0	50	CFAA	
CC(C)(CNC1c2ccccc2-c2ccccc21)C(N)=O	170074729	PWESBSNRDWVKOK-UHFFFAOYSA-N	280.371	2.858	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)Cc1cc(C)c(OC)c(C)c1	191415387	QDIMEGGKZQMUDH-ZDUSSCGKSA-N	265.353	2.607	0	50	CFAA	
COc1cc(NC(=O)Nc2ccn(C)n2)ccc1Cl	194440080	WFCAVSVZGDBAED-UHFFFAOYSA-N	280.715	2.726	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCOC[C@@H]1c1ccnn1C	652054689	IXIVOUOGDAEGAP-NKAIQICCSA-N	297.402	2.897	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)NCCc2cnoc2)CC(C)(C)C1	585131041	JPHWFCLFHKZRDH-WCQYABFASA-N	264.369	2.796	0	50	CFAA	
CC[C@H]1CN(C)CCN1CCc1ccc(F)c(F)c1	571075603	WCDSUURNQXQQKD-ZDUSSCGKSA-N	268.351	2.533	0	50	CFAA	
OCCN[C@@H](Cc1c(F)cccc1Cl)c1ccco1	1616037278	HXUZSROKBWHPGK-ZDUSSCGKSA-N	283.730	2.938	0	50	CFAA	
Cc1nc(N(C)CC2(CO)CCCC2)c2ccccc2n1	1506409886	UXWFQPFEBANYNW-UHFFFAOYSA-N	285.391	2.927	0	50	CFAA	
COC[C@@H](C)N(Cc1ccccc1F)Cc1ccnn1C	1506400769	OYUPZLFGAKRDBU-CYBMUJFWSA-N	291.370	2.596	0	50	CFAA	
Cc1c(CN2C[C@H]3CCCN3C(=O)[C@H]2C)oc2ccccc12	1772705632	KGWRMEAZHRLKIO-ZIAGYGMSSA-N	298.386	2.936	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1cccc3c1NCCC3)C2	1775983249	UQBROBGMWXOIAM-DYVFJYSZSA-N	270.376	2.917	0	50	CFAA	
CCCCOC(=O)CCn1c(=O)sc2ccccc21	5712815	HGSRGDZXVQIWMZ-UHFFFAOYSA-N	279.361	2.796	0	50	CFAA	
Cc1cc(NC(=O)CNC2CCCCCCC2)no1	5793324	BESGPFXMNOPZFM-UHFFFAOYSA-N	265.357	2.624	0	50	CFAA	
COc1ccccc1/C=C/CN1C[C@H](C)O[C@H](C)C1	13125075	WKQVWNKIOLJFHO-FZBZROKSSA-N	261.365	2.818	0	50	CFAA	
CCCN1CCC(NC(=O)CCCc2ccccc2)CC1	16603410	HFRDJTKAKRDCFI-UHFFFAOYSA-N	288.435	3.000	0	50	CFAA	
CCCc1cnc(-c2ccc([C@H]3CNC(=O)C3)cc2)nc1	1875247338	SRZQEPIQAIFNEJ-OAHLLOKOSA-N	281.359	2.700	0	50	CFAA	
Cc1nn(-c2ccccc2)cc1CNCC1(O)CCCCC1	237899188	FHCJHHFNGGHDMW-UHFFFAOYSA-N	299.418	2.966	0	50	CFAA	
Cc1noc(C)c1CN1C[C@@H](O)C[C@H]1c1ccc(F)cc1	336583267	XTMNGOFIINDJJM-HOCLYGCPSA-N	290.338	2.738	0	50	CFAA	
CC(C)(C)c1cccc(C(=O)N[C@@H]2CCc3c[nH]nc3C2)c1	573978844	FMHKXXKUWSKBMD-OAHLLOKOSA-N	297.402	2.995	0	50	CFAA	
Cc1cc(COc2ccc([C@H]3CCC(=O)N3)cc2)no1	902785023	MPSRDBPERAYDSS-CQSZACIVSA-N	272.304	2.513	0	50	CFAA	
Cc1cc(-c2ccc3nnn(C)c3c2)cc(C)c1O	1243307712	ACAQUQXLEAQKNA-UHFFFAOYSA-N	253.305	2.958	0	50	CFAA	
O=C(Cc1ccc(Cl)c2cccnc12)NCC1CC1	1875275910	MPVZELOWXVRRIK-UHFFFAOYSA-N	274.751	2.957	0	50	CFAA	
FC(F)Oc1cccc(-c2nnc3n2CCCC3)c1	887283218	XNPIOJDDDJGTDA-UHFFFAOYSA-N	265.263	2.883	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](CC(=O)O)[C@H]2CCCC[C@H]21	1772715793	PWIVUSKUSVXKSB-QJPTWQEYSA-N	283.368	2.887	0	50	CFAA	
CSc1nc(Cl)c(C)c(NC[C@@H]2CCOC2)n1	1775990371	WXCHAKVCVQPQTO-QMMMGPOBSA-N	273.789	2.609	0	50	CFAA	
CCc1cc(N)nc(S[C@@H](C)C[C@H]2CCOC2)n1	1775993305	YCQBBDCYVXSQAT-VHSXEESVSA-N	267.398	2.528	0	50	CFAA	
C=CC(=O)NCc1cccc(COC2CCCC2)c1	1776000245	GIEXUUKDLMIYTL-UHFFFAOYSA-N	259.349	2.948	0	50	CFAA	
CN(C)c1ncc(CN2CCOC3(CCCCC3)C2)s1	353649833	UHELTRIEEPFDKJ-UHFFFAOYSA-N	295.452	2.744	0	50	CFAA	
Cc1nc(C(=O)Nc2ccccn2)c(Br)s1	334459984	UELZDPBBRGFURM-UHFFFAOYSA-N	298.165	2.861	0	50	CFAA	
CSCC1CC(NC(=O)NC[C@@H]2C[C@H]2C2CCC2)C1	2325787645	NJZKIYNOBLHUFQ-YSOMNSGWSA-N	282.453	2.863	0	50	CFAA	
CC(C)NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O	65892	BSDOAPZCPBMONS-NSHDSACASA-N	298.795	2.668	0	50	CFAA	
Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(F)cc2)n1	69222	UXZURIWWQDJNBJ-UHFFFAOYSA-N	299.309	2.867	0	50	CFAA	
CCOC(=O)C1=C(C)N=C(SC)N[C@H]1c1ccccc1	207184	ZRIJBDYKPYJEGF-ZDUSSCGKSA-N	290.388	2.887	0	50	CFAA	
COc1ccc(C(=O)COC(=O)Cc2ccccc2)cc1	270617	IGXYBLYOQABAJD-UHFFFAOYSA-N	284.311	2.664	0	50	CFAA	
COC(=O)c1ccc(OC(=O)c2ccccc2F)cc1	299099	BNRUUYWMOMILPF-UHFFFAOYSA-N	274.247	2.832	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)NCC(C)C)cc1	468300	RLBNKJYVIMMNGT-UHFFFAOYSA-N	262.353	2.811	0	50	CFAA	
C[C@H]1CN(C(=O)C(C)(C)C)[C@@H](C)CN1C(=O)C(C)(C)C	474447	HMORPXYMBVAYSU-RYUDHWBXSA-N	282.428	2.526	0	50	CFAA	
CC(C)N1CCC[C@@]2(CCCN2Cc2cncs2)C1=O	2356139614	GHLPZEBJYYEHJE-HNNXBMFYSA-N	293.436	2.509	0	50	CFAA	
Cc1c(C(=O)O)cnn1-c1ccc(Br)cc1	2532529	XHUOEOFQYJPQOZ-UHFFFAOYSA-N	281.109	2.641	0	50	CFAA	
CC(C)c1ccc(OCCCCNCCO)cc1	2898660	XMOGHQQRLAPFFT-UHFFFAOYSA-N	251.370	2.551	0	50	CFAA	
COc1cc(OC)cc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c1	4031357	NMEBYIBYZUPXFM-IKGGRYGDSA-N	291.391	2.660	0	50	CFAA	
CCOC(=O)Nc1ccc(NC(=O)C2CC2)cc1OC	4783787	GBLHGHOOXBTVBK-UHFFFAOYSA-N	278.308	2.612	0	50	CFAA	
CC(=O)N1c2ccccc2C(=O)[C@H]1Cc1ccccc1	100904111	HYMUYWQACJHZCL-MRXNPFEDSA-N	265.312	2.847	0	50	CFAA	
Cc1cc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)no1	9216988	PBMLBLFYDKLNQV-SECBINFHSA-N	264.256	2.528	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100614771	LDANTJAENASOOT-YTFOTSKYSA-N	293.407	2.842	0	50	CFAA	
c1cc2c(cc1CCN[C@H]1C[C@H]3CC[C@H]1C3)OCO2	102063739	MIHLFDLHCQTGQK-IHRRRGAJSA-N	259.349	2.736	0	50	CFAA	
CC(C)CCn1c(CN2CCOCC2)nc2ccccc21	20682924	PQDYQTYNPIILDY-UHFFFAOYSA-N	287.407	2.915	0	50	CFAA	
CC(C)N(Cc1nccn1C)C(=O)[C@@H]1CC=CCC1	20454046	DGVXYZNQOUXQAM-CYBMUJFWSA-N	261.369	2.513	0	50	CFAA	
CC[C@@H](C[C@@H](C)CO)NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	252490237	KMWFYWWDKHEWMQ-IPOQPSJVSA-N	293.382	2.843	0	50	CFAA	
C[C@H](COc1ccccc1)NCc1cn2ccccc2n1	65530759	FCOXJKZXWSGDIQ-CQSZACIVSA-N	281.359	2.891	0	50	CFAA	
Cc1cc(NC[C@@H](C)n2cncn2)nc(-c2ccccc2)n1	65386541	QJESBSHVFFNRCP-CYBMUJFWSA-N	294.362	2.717	0	50	CFAA	
CCCc1ccc(CN2CCC(OCCN(C)C)CC2)o1	214979419	UTARNNVBHOZWNL-UHFFFAOYSA-N	294.439	2.775	0	50	CFAA	
C[C@@H]1CC[C@]2(CCN(c3ncnc4[nH]ccc34)C2)C1	370334724	NSCYSAGOTKLVHE-ABAIWWIYSA-N	256.353	2.974	0	50	CFAA	
CN(C)C(=O)N1CCC[C@@H](C(=O)CCc2ccccc2)C1	72149285	IEFICSRJUHHHSH-OAHLLOKOSA-N	288.391	2.582	0	50	CFAA	
CCCOc1cc2nc(Cl)nc(O)c2cc1OC	71772419	SMINANAUHAQEJM-UHFFFAOYSA-N	268.700	2.786	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1	237204988	GLECQIGASQUIRW-NSHDSACASA-N	295.452	2.512	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CCC[C@@H](N)C1	237393222	BNDCUQWPAQAODP-MWQQHZPXSA-N	286.419	2.909	0	50	CFAA	
CN(C[C@H]1CCCO1)c1nccc(C2CCCC2)n1	71405761	YRNJNHGZFOVGRF-CYBMUJFWSA-N	261.369	2.749	0	50	CFAA	
C[C@@H](Cc1ccccc1)NNCCCN1CCCCC1	71771325	DOWCWZDHMGCIOH-INIZCTEOSA-N	275.440	2.588	0	50	CFAA	
CC[C@H](C(=O)N[C@H](C)[C@@H](C)C(=O)O)c1ccc(F)cc1	263499618	YRFZHFFDGJFXJN-BREBYQMCSA-N	281.327	2.545	0	50	CFAA	
COc1cc(-c2ccc([C@H](C)N(C)C)cc2)nc(OC)n1	426359122	UXFZUPBQBKDTLD-NSHDSACASA-N	287.363	2.783	0	50	CFAA	
OCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)cn1	96165636	JLNHZYZLDGMWTI-UHFFFAOYSA-N	274.217	2.700	0	50	CFAA	
NC(=O)c1ccc(-c2cccc(C(F)(F)F)n2)cc1	96131561	OKRYRTQXVQYQHG-UHFFFAOYSA-N	266.222	2.866	0	50	CFAA	
COc1ccc(F)cc1CN1CC[C@](C)(O)C(C)(C)C1	91585539	IYSVLMGATOBNOU-INIZCTEOSA-N	281.371	2.817	0	50	CFAA	
CCOc1cncc(CN=c2[nH]c3cccc(C)c3o2)c1	622002577	OMCCBMSZMUYKTL-UHFFFAOYSA-N	283.331	2.964	0	50	CFAA	
Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)O)C3)nc2c1	299760665	QGPCAVAKTHYRAO-GFCCVEGCSA-N	285.347	2.548	0	50	CFAA	
CCCCn1nc(-c2ccco2)nc1-c1cn[nH]c1	822888791	KOWHBIFKRHVSMH-UHFFFAOYSA-N	257.297	2.728	0	50	CFAA	
CC(C)(CN[C@H]1CCN(c2ccccc2)C1)N1CCCC1	584897469	SQKJAEDBVFWFDY-INIZCTEOSA-N	287.451	2.729	0	50	CFAA	
CC1(C)C(=O)N[C@@H]1c1ccc(Br)cc1	306324871	GOYFRJCGKBXHGA-SECBINFHSA-N	254.127	2.646	0	50	CFAA	
CC(=O)c1c(C)cccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	170619046	WGQAHHUMMDUXKI-CRJCFHLZSA-N	295.338	2.509	0	50	CFAA	
CC(C)c1nc(=NCc2ccc3nc[nH]c3c2)s[nH]1	585117932	DEQNDMOEWDDTFE-UHFFFAOYSA-N	273.365	2.572	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCO[C@@H](C(F)F)C2)CC1	194191705	QLDWJEGLDYXFQE-CYBMUJFWSA-N	295.329	2.519	0	50	CFAA	
Oc1ccccc1-c1nnc(SCCc2cccnc2)[nH]1	194585075	SGWAOESWRRXFJP-UHFFFAOYSA-N	298.371	2.907	0	50	CFAA	
CCN(Cc1cnn(CC)c1)c1ncnc2ccsc12	1506419169	ZJQBWHOBQLDNKG-UHFFFAOYSA-N	287.392	2.934	0	50	CFAA	
CCN1C[C@@H](CN(C)c2cc(C)c3ccccc3n2)CC1=O	1506403968	QBVUQBJBMODJCO-CQSZACIVSA-N	297.402	2.848	0	50	CFAA	
CCc1nccn1CCNC(=O)c1ccc(F)c(Cl)c1	222332435	IATZYUBBFVPEGU-UHFFFAOYSA-N	295.745	2.668	0	50	CFAA	
c1ccc(C[C@H]2Cc3nnc(CN4CCCCC4)n3C2)cc1	1800414863	WXDDLQBZYHJVND-INIZCTEOSA-N	296.418	2.679	0	50	CFAA	
CC[C@@H]1CCCCN1Cc1cc(C(N)=O)cs1	157466085	KVUBEARSKZYMQX-LLVKDONJSA-N	252.383	2.612	0	50	CFAA	
CCCN(CCC)CCCn1c(=O)[nH]c2ccccc21	4821454	OUOROQZSURGYJI-UHFFFAOYSA-N	275.396	2.842	0	50	CFAA	
CSCc1nnc2sc(CCc3ccccc3)nn12	1775972131	HMGFRLDIMFYMFD-UHFFFAOYSA-N	290.417	2.834	0	50	CFAA	
Cc1ccccc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	5010325	FHPXTEACSVCASQ-WBVHZDCISA-N	294.398	2.776	0	50	CFAA	
Cc1ccccc1C(=O)NCC(=O)Nc1cccc(C)c1C	5419896	UEGTUBKEOYDCCS-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
O=C(O)[C@@H](C[C@@H]1Cc2ccccc2N1)C(F)(F)F	12958041	REOULSYTKDTIJQ-DTWKUNHWSA-N	259.227	2.676	0	50	CFAA	
CCOc1ccccc1C(=O)Nc1ccc(C(=O)NC)cc1	14406659	ULOLAAKZXZCIIT-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
CCC(=O)c1ccc(OCCN2C[C@H](C)O[C@H](C)C2)cc1	16488835	SWVGZKFTRCVHLX-OKILXGFUSA-N	291.391	2.767	0	50	CFAA	
CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1	16603871	VTPDSUQCVDLHMZ-UHFFFAOYSA-N	278.371	2.660	0	50	CFAA	
O=C(CC1CCCCC1)N1CCN(c2ccccn2)CC1	18137701	ZZKVUENJODVCLH-UHFFFAOYSA-N	287.407	2.701	0	50	CFAA	
CN1CC[C@@H]2CN(Cc3c(F)ccc(Cl)c3F)C[C@@H]21	248136238	OTCCBFIWAARFML-RNCFNFMXSA-N	286.753	2.754	0	50	CFAA	
O=C(O)[C@H]1C[C@@H](NC(=O)C2(C3CC3)CC2)c2ccccc21	902017086	NLMHHJSCQAGRHK-UONOGXRCSA-N	285.343	2.606	0	50	CFAA	
CCC(=CC(=O)N1C[C@@H](N)CC[C@@H]1C(F)(F)F)CC	857560665	GREKMFPQNYJTBK-WDEREUQCSA-N	278.318	2.613	0	50	CFAA	
CN(Cc1ccc(F)cc1)C[C@@H](O)c1ccccc1	23280750	DXICTWGMIKTOGT-MRXNPFEDSA-N	259.324	2.991	0	50	CFAA	
Oc1cc(N2CC[C@@H](Nc3ccccc3)C2)c(Cl)nn1	1875269032	CWLRBXDDWSELHP-LLVKDONJSA-N	290.754	2.526	0	50	CFAA	
c1csc(-c2cc(N[C@H]3CCN(C4CC4)C3)ncn2)c1	1875271919	CVWALPXITWOWIY-NSHDSACASA-N	286.404	2.854	0	50	CFAA	
CC(C)(C(=O)Nc1cccnc1)n1ccc(C2CC2)n1	1875300878	UUMJHRWLPAZLGM-UHFFFAOYSA-N	270.336	2.529	0	50	CFAA	
FC(F)c1n[nH]c2c1CN(CC1([C@@H]3CCCO3)CC1)CC2	1875397412	YZRBTYORMASUNT-LBPRGKRZSA-N	297.349	2.665	0	50	CFAA	
COc1cccc(CN(C=O)C2CC(C)C2)c1F	1875325899	XEXANYCUUPATGE-UHFFFAOYSA-N	251.301	2.591	0	50	CFAA	
CO[C@]1(C)CCCN(Cc2cn3cccc(C)c3n2)C1	684208508	ZNGMQHVIWNZKCZ-MRXNPFEDSA-N	273.380	2.644	0	50	CFAA	
CCO[C@@H]1COCC[C@@H]1Nc1cccc(OC(F)F)c1	686592858	PFVPUYUDQJKHAH-QWHCGFSZSA-N	287.306	2.894	0	50	CFAA	
CCCC(=O)c1ccc(N2CCN(C)CC2)c(F)c1	139958	WJNJUTVVJQSPEC-UHFFFAOYSA-N	264.344	2.560	0	50	CFAA	
CCc1ccc(S(=O)(=O)Cc2cc(Cl)n(C)n2)cc1	863335805	MCDMLGVUJBWCLY-UHFFFAOYSA-N	298.795	2.610	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)c1c[nH]c(C(=O)O)c1	167723	BXRALDFDCADIHS-UHFFFAOYSA-N	263.680	2.792	0	50	CFAA	
CCOC(=O)c1sc2ncnc(N3CCCC3)c2c1C	215358	MELCKKMEOPLVPZ-UHFFFAOYSA-N	291.376	2.777	0	50	CFAA	
O=C(Nn1cnnc1)c1sc2cccc(F)c2c1Cl	1054040	YAOFYJHFMSNOFA-UHFFFAOYSA-N	296.714	2.669	0	50	CFAA	
c1ccc(CCNC[C@H]2COc3ccccc3O2)cc1	1829355	ABKYIYWFQDFIGU-HNNXBMFYSA-N	269.344	2.659	0	50	CFAA	
c1ccn2c(Cn3ccnc3-c3cncs3)cnc2c1	2356137757	YFGZDVSVFHXCKL-UHFFFAOYSA-N	281.344	2.703	0	50	CFAA	
COC(=O)c1cc2sc(C(=O)OC)cc2s1	2519602	WYZYIZVZUZNDND-UHFFFAOYSA-N	256.304	2.536	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1cccc(Br)c1	4369252	PKTQHWKZGFKXGT-UHFFFAOYSA-N	292.198	2.526	0	50	CFAA	
CC(C)O[C@H]1C[C@@H](NC(=O)Nc2ccsc2)C1	459431289	KBYQDFYQSRRPBE-PHIMTYICSA-N	254.355	2.826	0	50	CFAA	
O=c1ccccn1Cc1noc(-c2cccc(Cl)c2)n1	225555132	ASVBZNKUIGGFOO-UHFFFAOYSA-N	287.706	2.600	0	50	CFAA	
CCN(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	101762177	ACGIGKNIBANSMM-OFQRWUPVSA-N	272.392	2.818	0	50	CFAA	
CC[C@H](CO)N(Cc1cccc(O)c1)Cc1ccccn1	55244079	SXZLGXUGXOJFFI-MRXNPFEDSA-N	286.375	2.560	0	50	CFAA	
CN(Cc1cc(C2CC2)n[nH]1)Cc1noc2c1CCCC2	20255085	FKGMCADDDYLIKL-UHFFFAOYSA-N	286.379	2.786	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CC[C@@H](c3ncccn3)C2)c1	1362987182	SZPRHZHPZGFDBW-CQSZACIVSA-N	281.359	2.723	0	50	CFAA	
CO[C@@H](C)CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C1	135198684	FXMCPOKPUAFEBV-JSGCOSHPSA-N	279.355	2.642	0	50	CFAA	
O=C(CCn1cccc1)Nc1ccc(C(F)(F)F)cn1	409414689	UGYYDBSCUIYFHB-UHFFFAOYSA-N	283.253	2.931	0	50	CFAA	
COCC(=O)N1CCC[C@H](CCc2cccc(F)c2)C1	67675688	VAQIMMVXPGFKMC-CQSZACIVSA-N	279.355	2.643	0	50	CFAA	
c1ccc(C2(c3noc(CCc4cn[nH]c4)n3)CC2)cc1	20205182	LFESUQDNASJENX-UHFFFAOYSA-N	280.331	2.658	0	50	CFAA	
CO[C@H](C)CN(C)Cc1cccc2c1OC(C)(C)C2	348834888	RKMXTKGQZPSXJD-GFCCVEGCSA-N	263.381	2.867	0	50	CFAA	
OCc1ccc(-c2nccn2-c2ccc3cn[nH]c3c2)o1	67725816	LXHKEDAJKFOHRW-UHFFFAOYSA-N	280.287	2.501	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)c2ccccc2SC)C1	171122988	GCKUFJKXYGBQCZ-LLVKDONJSA-N	265.378	2.660	0	50	CFAA	
Cc1nc(C(=O)O)nn1-c1cc(Cl)cc(Cl)c1	168598	CZTNDZALWLHXBA-UHFFFAOYSA-N	272.091	2.581	0	50	CFAA	in-vivo
CSc1nc(C(=O)N(C)[C@@H](C)c2ccon2)cs1	215752048	WSTGUCGENMXACZ-ZETCQYMHSA-N	283.378	2.686	0	50	CFAA	
Cc1ccc(CN(C)C(=O)C2CCC(O)CC2)cc1F	252478725	ATRSJXHEZLJKNW-UHFFFAOYSA-N	279.355	2.644	0	50	CFAA	
Cc1cccc(NCCc2ccc3c(c2)CCO3)n1	252536702	JFDPRIMFELTKIC-UHFFFAOYSA-N	254.333	2.980	0	50	CFAA	
c1ccc(-c2nn3c(CN4CCCCC4)nnc3s2)cc1	38923677	JUVFFVARGPHODC-UHFFFAOYSA-N	299.403	2.839	0	50	CFAA	
Cc1cccc(C(C)(C)C)c1OCCCCNCCN	39960861	KKGYEJINYZYMRK-UHFFFAOYSA-N	278.440	3.000	0	50	CFAA	
COc1ccc(C(=O)N2CCC[C@@H](OC)CC2)c(C)c1	378640071	WFTSDCUDGXEUEC-CYBMUJFWSA-N	277.364	2.645	0	50	CFAA	
Cc1ncsc1CN1C[C@](C)(C2CC2)CC1=O	95504939	QOGOIJNFZQMBTG-CYBMUJFWSA-N	250.367	2.600	0	50	CFAA	
CCOCC(C)(C)NC(=O)[C@@H](c1ccccc1C)N(C)C	95507968	JHPHKLBHPFECCW-OAHLLOKOSA-N	292.423	2.529	0	50	CFAA	
CCOC(=O)c1cn2c(C(F)(F)F)cccc2n1	91297594	SEAQKGQEMIANCA-UHFFFAOYSA-N	258.199	2.530	0	50	CFAA	
CCOc1ccc(-c2nc([C@H]3CCOC3)no2)cc1	96164914	SUFHLXLXGMKBDW-NSHDSACASA-N	260.293	2.639	0	50	CFAA	
O=C(c1ccnc(Cl)c1)N1C[C@]2(CCCO2)[C@H]1C1CC1	294936828	RKIPXCGKYMHOLJ-UKRRQHHQSA-N	292.766	2.519	0	50	CFAA	
Cc1cnc(CN(C)C2CCSCC2)c(C)c1O	253536632	IXWFFDKCPWCRSW-UHFFFAOYSA-N	266.410	2.731	0	50	CFAA	
Cn1cnc(-c2cccc(NC(=O)CC(C)(C)C)c2)n1	183705039	KXHRXQRMGPTJHL-UHFFFAOYSA-N	272.352	2.857	0	50	CFAA	
NC(=O)c1c(Cl)ccc(Cl)c1OC(F)F	263623911	LTSGJUVQQZTPRY-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
CO[C@H]1CCN(C(=O)CCCC2CCCCC2)C1	360980079	RIQMKWMSFNEIKN-AWEZNQCLSA-N	253.386	2.984	0	50	CFAA	
CC(C)c1ccc(N[C@@H]2CCCN(CCO)C2)cc1	12434727	QMSSBUBKLVTCNJ-MRXNPFEDSA-N	262.397	2.679	0	50	CFAA	
CC(C)C[C@@H]1CN(C(=O)c2cccn2C2CC2)CCO1	584892757	SFTFHRFPCVOLCH-CQSZACIVSA-N	276.380	2.710	0	50	CFAA	
CC(C)N(C(=O)c1ccc(C(N)=O)cc1)C1CC(C)(C)C1	408520517	JEDPCEZOUWVLOJ-UHFFFAOYSA-N	288.391	2.825	0	50	CFAA	
CC(=O)N(C)c1cccc(NCc2ccc(O)cc2)c1	170604369	HQYNJQPDWGUTPZ-UHFFFAOYSA-N	270.332	2.987	0	50	CFAA	
CCCNc1ccccc1NC(=O)c1ccnn1CC	170611300	HRAQVODVLRAACM-UHFFFAOYSA-N	272.352	2.977	0	50	CFAA	
CC[C@@H](C(=O)O)N(CC)Cc1c(F)cccc1F	191415720	ZWFASWDLNVGCMS-LBPRGKRZSA-N	257.280	2.650	0	50	CFAA	
CC(C)(C)c1nccc(N2CC[C@]3(CCCOC3)C2)n1	585082559	IMICZGQMDUIODA-MRXNPFEDSA-N	275.396	2.781	0	50	CFAA	
Cn1cccc1C(=O)N1CC2(CCC2)[C@@H]1c1cccnc1	585130810	CMJPOGAZWQFFFN-HNNXBMFYSA-N	281.359	2.788	0	50	CFAA	
CC(C)(C)OC(=O)CCC(=O)Nc1cccc2[nH]cnc12	192426320	VKLLHSAYYGXIMA-UHFFFAOYSA-N	289.335	2.623	0	50	CFAA	
C[C@@H](C[C@H](O)c1ccc(F)cc1)NC(=O)c1cncs1	766726097	SKEULKWOCQXDTF-CABZTGNLSA-N	294.351	2.524	0	50	CFAA	
CC(C)c1nccc(N2CCC(c3cnco3)CC2)n1	1615547572	BTMUPZMXVIVVPL-UHFFFAOYSA-N	272.352	2.972	0	50	CFAA	
Cc1ncccc1Oc1ncnc(N[C@H]2CC[C@H](N)C2)c1C	217098814	JTZZPOFZWNWTRH-STQMWFEESA-N	299.378	2.572	0	50	CFAA	
CC1=C(C(=O)Nc2nnc(C(C)C)s2)CCCO1	121889915	YVRHFDMNHGQZKY-UHFFFAOYSA-N	267.354	2.684	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C	6743791	RJDVEVYHSJZWJV-UHFFFAOYSA-N	297.420	2.958	0	50	CFAA	
Cc1nc(N)nc(NC[C@H](C(C)C)N2CCCC2)c1Cl	1529159060	NCFGGKFRGMTWRO-LLVKDONJSA-N	297.834	2.553	0	50	CFAA	
Cn1cncc1CN[C@@H]1CCSc2ccc(F)cc21	112343652	LUDWXHKRLAUKDX-CYBMUJFWSA-N	277.368	2.886	0	50	CFAA	
COc1ccc(CSc2n[nH]c(C3CC3)n2)cc1	343738565	LBPVZZOVTQRXLL-UHFFFAOYSA-N	261.350	2.983	0	50	CFAA	
CC(=O)c1cnc(N[C@@H](C)Cc2cccc(C)n2)nc1C	1704324973	FZMULNFQJOCVSN-NSHDSACASA-N	284.363	2.734	0	50	CFAA	
CC[C@H](Nc1ncc(F)c(OC)n1)c1ccncc1	1704307446	ZPIXCVOKXFVXRY-NSHDSACASA-N	262.288	2.583	0	50	CFAA	
COCc1nnc(N(C)CCCSc2ccccc2)o1	1772710501	XAGGTPNTYGDZIY-UHFFFAOYSA-N	293.392	2.835	0	50	CFAA	
O[C@@H](COc1ccc(F)cc1)CSc1ccccn1	11692549	KINMOEHZUGILSQ-LBPRGKRZSA-N	279.336	2.753	0	50	CFAA	
CN(C)C(=O)CCCN[C@@H]1CCC[C@@H](C(F)(F)F)C1	129522674	MYUOTNGVBGKZPO-GHMZBOCLSA-N	280.334	2.566	0	50	CFAA	
O=C(CN1CCOCC1)N(c1ccccc1)c1ccccc1	12376644	ALXUDOXPLYTIBT-UHFFFAOYSA-N	296.370	2.684	0	50	CFAA	
CN(C(=O)N1CCC[C@H](c2nccn2C)C1)C1CCCC1	239637117	BIVXZLJLDSVZMA-ZDUSSCGKSA-N	290.411	2.594	0	50	CFAA	
OC[C@H]1CC[C@H](NCc2cccc(-n3cccn3)c2)CC1	252487508	YOMFKFVFZOUWTH-KOMQPUFPSA-N	285.391	2.513	0	50	CFAA	
Cc1ccc(NC(=O)COC(=O)c2cc(O)ccc2C)cc1	811311139	BTMLYCLBGPQICW-UHFFFAOYSA-N	299.326	2.805	0	50	CFAA	
O=C(c1cc2ncccc2o1)N1CCC[C@@H]1c1ncc[nH]1	935208246	WUCUJCGQNFZPDV-LLVKDONJSA-N	282.303	2.528	0	50	CFAA	
CC(C)C[C@H](c1nc(-c2ccncc2)no1)n1ccnc1	874435451	SVWCVPBEVRIMDQ-CYBMUJFWSA-N	283.335	2.964	0	50	CFAA	
Cc1nc(Cl)nn1Cc1nc(C2CC2)cs1	1875271061	ASTKUDCPUKPLJC-UHFFFAOYSA-N	254.746	2.622	0	50	CFAA	
Cc1nc(C(C)(C)NCc2cccnc2O)sc1C	1875285010	ZOPVBTRTDXRKLM-UHFFFAOYSA-N	277.393	2.885	0	50	CFAA	
c1cc(OC[C@H]2C[N@]2C2CCC2)cc(N2CCCC2)c1	1875379785	WUAPKRJUHXPKMP-VQIMIIECSA-N	272.392	2.902	0	50	CFAA	
O=C(c1cccnc1)N1CCS[C@H]1c1ccccc1	208138	GIRNSJJUYVHOFY-HNNXBMFYSA-N	270.357	2.969	0	50	CFAA	
Cc1nc2cc(C(=O)N3CCC3)ccc2n1C1CC1	2325734571	PPQJSFNBNPWJIF-UHFFFAOYSA-N	255.321	2.526	0	50	CFAA	
CC[C@@](C)(CN(C)Cc1ccnc2[nH]ccc12)OC	2325800593	WDXKFIJKRXNNEO-HNNXBMFYSA-N	261.369	2.810	0	50	CFAA	
c1cn(Cc2ccc(NCc3ccon3)cc2)cn1	2325880230	ZGWWZPATQRSWCX-UHFFFAOYSA-N	254.293	2.532	0	50	CFAA	
CC(C)n1cc([C@H](C)NC[C@@]2(C)CCCS2)nn1	925269197	OGZVJUVCMSEFPO-WCQYABFASA-N	268.430	2.795	0	50	CFAA	
c1ccc(-c2noc(C[C@H]3OCCc4ccccc43)n2)nc1	115178230	KAYSCXJIFKBCRL-OAHLLOKOSA-N	293.326	2.988	0	50	CFAA	
COc1cccc(OC)c1C(=O)N(C)c1ccccc1	211761	GHDNQWVAPAJCFC-UHFFFAOYSA-N	271.316	2.980	0	50	CFAA	
CC1=CC[C@@H](COC(=O)CN2CCCCC2)CC1	238727	ZXBVJDZHAACDFU-CQSZACIVSA-N	251.370	2.762	0	50	CFAA	
COc1cc(SC)ccc1C(=O)N1C[C@@H](C)O[C@H](C)C1	285628	HHBRHHDVWUCQAY-GHMZBOCLSA-N	295.404	2.667	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)Cn1cc(C=O)c2ccccc21	305397	IHQHPGQPRYREBO-CYBMUJFWSA-N	284.359	2.855	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1	439756	OCEVOKQSAMKYJY-OLZOCXBDSA-N	259.305	2.601	0	50	CFAA	
COc1ccc(CNC(=O)COc2ccc(F)cc2)cc1	461006	YLBQCBCCVOSCMT-UHFFFAOYSA-N	289.306	2.530	0	50	CFAA	
Cc1cc(F)c(F)c(C(=O)NC[C@@H]2CCCO2)c1Cl	466699	NTFTZGXJQSSNRN-QMMMGPOBSA-N	289.709	2.835	0	50	CFAA	
CCN(CC)CCOC(=O)Nc1cccc(OC)c1	2171896	RJWSOCVGEXCSMN-UHFFFAOYSA-N	266.341	2.586	0	50	CFAA	
Cc1cc(OCc2ccc3c(n2)NCC3)cc2c1C(=O)CO2	2356157231	GGYKKAMUTGYUFA-UHFFFAOYSA-N	296.326	2.512	0	50	CFAA	
CCOc1ccc(CN[C@H](CC)CO)cc1Cl	10474329	AABJZMQAVOSKNE-LLVKDONJSA-N	257.761	2.599	0	50	CFAA	
Cc1nn(C)c(C)c1CCC(=O)N1CCCCCCC1	54114559	HYUPSKQIGAGBJQ-UHFFFAOYSA-N	277.412	2.762	0	50	CFAA	
Cc1ccc(CCN2CC[C@H]3[C@@H](CCCN3C)C2)cc1	246908141	MNXHPPBVTNHAAY-ROUUACIJSA-N	272.436	2.954	0	50	CFAA	
FC(F)(F)Cn1cc(CN2CCOc3ccccc32)cn1	360986762	MDURHKLMLMBVTF-UHFFFAOYSA-N	297.280	2.844	0	50	CFAA	
c1cc2c[nH]nc2cc1Cc1noc(C2CCC2)n1	350915696	NMNPOVGLTUAPSQ-UHFFFAOYSA-N	254.293	2.804	0	50	CFAA	
CCc1ccccc1-c1noc([C@@H]2CC(=O)N(CC)C2)n1	328593889	WWMJDRTUGJWXMK-GFCCVEGCSA-N	285.347	2.635	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)N2C[C@@H]3[C@H]4CC[C@@H](O4)[C@H]3C2)C1(C)C	252516558	UECYREQRHRZTLA-KPRKPIBOSA-N	289.419	2.861	0	50	CFAA	
N[C@@H]1CC[C@@H]2CN(Cc3ncc(-c4ccccc4)s3)C[C@H]21	252552536	UVTCEELAJRNNTR-RBSFLKMASA-N	299.443	2.979	0	50	CFAA	
CSC1CCN(C(=O)c2coc3c2C(=O)CCC3)CC1	601689859	QITOCQPKDYREBN-UHFFFAOYSA-N	293.388	2.766	0	50	CFAA	
COC(=O)c1sccc1-n1cc(-c2ccccc2)nn1	1396204	CBBALXIFUDUDRE-UHFFFAOYSA-N	285.328	2.782	0	50	CFAA	
CCOC(=O)c1cnn2c(-c3cccs3)ccnc12	2537667	FRBPUXOPVLWENE-UHFFFAOYSA-N	273.317	2.635	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](C)C[C@@H](C)O)C1(C)C	229744660	CITMEHCPJYLYPW-REWJHTLYSA-N	267.413	2.748	0	50	CFAA	
CC(C)n1cncc1CN1CC[C@]2(CCCO2)CCC1=O	72153313	LFSBTKPRQNFAGU-INIZCTEOSA-N	291.395	2.526	0	50	CFAA	
O=C1N[C@@]2(CCCc3ccccc32)NN1c1ccccc1	3041858	MHHZJYPMFYYVLT-KRWDZBQOSA-N	279.343	2.910	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CCc1ccccc1	406951690	JXCJRADWFPQWBL-JSGCOSHPSA-N	278.396	2.860	0	50	CFAA	
CC(=O)O[C@H](C(=O)Nc1ccccc1)c1ccccc1	34056980	BKROZNGAOIQVQX-HNNXBMFYSA-N	269.300	2.930	0	50	CFAA	
OC[C@@H]1CCCCC[C@H]1Nc1ccnc(C2CC2)n1	129964195	DHVTWDIIVNDZDC-QWHCGFSZSA-N	261.369	2.707	0	50	CFAA	
CCN(CC)C(=O)c1cccc(CCC(C)(C)O)c1	72476240	JNWJIFYMQLFXSM-UHFFFAOYSA-N	263.381	2.872	0	50	CFAA	
COCc1cc(CN(C)[C@@H]2CCCC[C@@H]2O)ccc1OC	216509012	DWOMIMGFZZRNFR-CVEARBPZSA-N	293.407	2.577	0	50	CFAA	
CCn1cccc(NC(=O)N[C@H]2CCCC(F)(F)C2)c1=O	335647062	RFNUJCRPGUQMHZ-JTQLQIEISA-N	299.321	2.568	0	50	CFAA	
Cc1cc(Cl)ccc1NC(=O)NC[C@H]1CCOC1	43172189	UCXLHFPBOPASNK-SNVBAGLBSA-N	268.744	2.806	0	50	CFAA	
COc1ccc2c(c1)N(Cc1cn(C)nc1C)C[C@@H](C)O2	131305342	WFQQYYZWSGXGAS-LLVKDONJSA-N	287.363	2.525	0	50	CFAA	
CCc1nc(C)c(C(=O)N2CCC[C@@H](CCCOC)C2)o1	82097742	VKAXXZSDPMVGEP-ZDUSSCGKSA-N	294.395	2.824	0	50	CFAA	
Cc1nc(C2CCOCC2)n(CCc2ccccc2)n1	96147899	VHCFDDRFPLXQPO-UHFFFAOYSA-N	271.364	2.723	0	50	CFAA	
CCCc1nnc(N[C@@H](C)c2ccc3c(c2)OCCO3)o1	95356360	CIQYGWMDCGWTPM-JTQLQIEISA-N	289.335	2.966	0	50	CFAA	
CCC[C@H](CNc1nc(C)nc(C)c1C)N(C)C	91425868	APDYRQCZRYMXQX-CYBMUJFWSA-N	250.390	2.544	0	50	CFAA	
C[C@H](O)c1cccc(-c2ccccc2CN2CCOCC2)n1	96141901	HLFHKXNXHPEHQK-AWEZNQCLSA-N	298.386	2.634	0	50	CFAA	
CC[C@@]1(CO)CCCN(C(=O)c2ccc(C)cc2OC)C1	91818450	ONNMAQFXPREAAN-QGZVFWFLSA-N	291.391	2.628	0	50	CFAA	
CCO[C@@H](C)CN(C)Cc1cc(=O)c2cc(C)ccc2[nH]1	91350488	WSFPALHCQNIBDS-ZDUSSCGKSA-N	288.391	2.693	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)c1ccc(-n2ccnc2)cc1	97436965	DNDAFFRZHRHQFT-MRXNPFEDSA-N	299.374	2.513	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)on1	91694645	DMNMYIKKKPDSDB-BETUJISGSA-N	274.364	2.911	0	50	CFAA	
CCN(C)c1ccnc(-c2ccc(F)cc2OC)n1	97600921	BQAQFXCDSRKZEU-UHFFFAOYSA-N	261.300	2.747	0	50	CFAA	
CC(C)(C)OC(=O)n1ncc2cc(Br)ncc21	91366396	WFQXTZNDXLYCJP-UHFFFAOYSA-N	298.140	2.977	0	50	CFAA	
CN(C[C@@H]1CCCN1C)c1nccc2ccccc12	528037652	KLFQGCJMIRNQMQ-AWEZNQCLSA-N	255.365	2.765	0	50	CFAA	
CCOCC1(CNC(=O)Cc2cc(F)ccc2F)CCC1	534631074	RYMPQJBISAWBLC-UHFFFAOYSA-N	297.345	2.830	0	50	CFAA	
CCOc1ccccc1NC(=O)N(C)CCc1cn[nH]c1	299764426	STDJKCULXRIZFS-UHFFFAOYSA-N	288.351	2.515	0	50	CFAA	
Cc1ccccc1C1(n2cnc3cccnc3c2=O)CC1	584885789	MNASSJZAFKCXAU-UHFFFAOYSA-N	277.327	2.637	0	50	CFAA	
FC(F)(F)Cn1nc(C2CC2)nc1CCc1ccncc1	670456510	PDSLTUJVEFJTCR-UHFFFAOYSA-N	296.296	2.898	0	50	CFAA	
Cn1ccnc1CCN1CCC2(CCc3ccccc32)CC1	670456938	NCOMKITVDGKGSS-UHFFFAOYSA-N	295.430	2.943	0	50	CFAA	
CCOCCN(C)C(=O)C1(N2CCCCC2)CCCCC1	952963452	INQZCLBTJAWHRA-UHFFFAOYSA-N	296.455	2.670	0	50	CFAA	
Cc1cccc(C)c1OC1CN(Cc2c(C)n[nH]c2C)C1	952974775	WYZYAHWXPFHGMC-UHFFFAOYSA-N	285.391	2.907	0	50	CFAA	
CCCC[C@H]1C=CCN1S(=O)(=O)c1cccs1	952969853	IRJAKKOLHDIDAB-NSHDSACASA-N	271.407	2.867	0	50	CFAA	
COc1cccc(C)c1C(=O)NCC[C@H](C)n1ccnc1	952976724	HKBPKPOUHCQZFA-ZDUSSCGKSA-N	287.363	2.581	0	50	CFAA	
C[C@@H](c1ccc(F)c(Cl)c1)N1CC[C@H](C(=O)O)C1	86790267	OEQXROPJRFRUBA-WPRPVWTQSA-N	271.719	2.947	0	50	CFAA	
CC(C)(C)[C@H](NC(=O)c1cncnc1N)c1cccs1	185457604	BDIJRTNDOBZZJY-LLVKDONJSA-N	290.392	2.638	0	50	CFAA	
c1ccc(NCCCNC2CC(n3cccn3)C2)cc1	630061495	YOZNINWTKVWKMT-UHFFFAOYSA-N	270.380	2.678	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1C(=O)N(C)Cc1ccoc1C	277185303	HIDHSHPBPDWKNH-UONOGXRCSA-N	265.353	2.752	0	50	CFAA	
CC(C)(C)C(=O)CNC(=O)c1ncsc1C(F)(F)F	278432097	RTAKQPPVCNXJTP-UHFFFAOYSA-N	294.298	2.507	0	50	CFAA	
O=C(CCc1cccc(F)c1F)N1CC2(CCOCC2)C1	646006459	ODBJOLVHFQDMOS-UHFFFAOYSA-N	295.329	2.536	0	50	CFAA	
Cc1ccc2cccc(S(=O)(=O)NCCC3CC3)c2n1	674710256	GMQQICNATTUAFC-UHFFFAOYSA-N	290.388	2.622	0	50	CFAA	
C[C@H](CC1CCCCC1)NS(=O)(=O)c1ccco1	192924352	PRSXDDNVTWPEMG-LLVKDONJSA-N	271.382	2.917	0	50	CFAA	
Cc1cc(C)nc(N[C@H]2CCC[C@@H]2Cc2cnn(C)c2)n1	585098910	PWKIQFZKQOHXAP-CABCVRRESA-N	285.395	2.650	0	50	CFAA	
Cc1ccc(CN(C(=O)c2cnc(N)s2)C2CC2)s1	1506419584	FZIDQGZEUHXSFD-UHFFFAOYSA-N	293.417	2.900	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)Nc1cnn2c1NCCC2	1506429208	WIOOSOUCYAWPOP-CYBMUJFWSA-N	296.374	2.757	0	50	CFAA	
Cc1noc(NC(=O)[C@H]2CCOC2)c1-c1ccccc1	1506410765	WYHAEHABSYWZBP-LBPRGKRZSA-N	272.304	2.625	0	50	CFAA	
CCOc1cc(C=O)cc(Br)c1OC	453738	REGQXFPWCZJUGY-UHFFFAOYSA-N	259.099	2.669	0	50	CFAA	in-vitro
CC[C@@H](C)[C@@H](OC)C(=O)Nc1c(C(F)F)n[nH]c1C	331077249	VULYSAPDLHDZEJ-LHLIQPBNSA-N	275.299	2.655	0	50	CFAA	
CN(CCCC1CCCC1)c1ncc2cn[nH]c2n1	1857674962	FQKHAVBFWTYJST-UHFFFAOYSA-N	259.357	2.760	0	50	CFAA	
COC(=O)c1ccc(-c2ccccc2C(=O)OC)cc1	5997530	PPOLWSVBCNDIAF-UHFFFAOYSA-N	270.284	2.927	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2ccoc2C)cc1	5278017	QSAIGXKVLQXEMB-UHFFFAOYSA-N	258.277	2.799	0	50	CFAA	
Cc1ccccc1CN1CCN(C2CCC2)CCC1=O	11910895	FLUJNCJFRHLMEQ-UHFFFAOYSA-N	272.392	2.582	0	50	CFAA	
CCc1cc(=O)oc2c(C)c(O)c(-c3cc[nH]n3)cc12	13688415	OHESFTHLSWASPS-UHFFFAOYSA-N	270.288	2.760	0	50	CFAA	
Cc1c(C(=O)O)cccc1-c1ccc([C@H]2CNC(=O)C2)cc1	1875249437	SPAZVMGSAHNLDV-CQSZACIVSA-N	295.338	2.964	0	50	CFAA	
C[C@H]1CCCC[C@H]1OCC(=O)Nc1cccc(C(=O)O)c1	237566498	GNKNVGXXDMQZRV-SMDDNHRTSA-N	291.347	2.919	0	50	CFAA	
CC(C)n1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)n1	246810189	LOHWDIDTONVMCO-YUELXQCFSA-N	291.395	2.682	0	50	CFAA	
O=C(Nc1nc[nH]n1)c1ccc(OCc2ccccc2)cc1	16488464	ONWMVYTYGKPDSY-UHFFFAOYSA-N	294.314	2.636	0	50	CFAA	
Cc1nscc1NS(=O)(=O)c1ccc2c(c1)CCC2	1875281106	PPLZUPBUXRRXEZ-UHFFFAOYSA-N	294.401	2.741	0	50	CFAA	
COc1ccc2cccnc2c1CNC(=O)N1CCCC1	1875278265	MHDRWLFXBGGNHI-UHFFFAOYSA-N	285.347	2.549	0	50	CFAA	
COc1ccc(CO)c(-c2cccc(C(=O)N(C)C)c2)c1	1875361127	QMBKZTGWPIYMHZ-UHFFFAOYSA-N	285.343	2.556	0	50	CFAA	
CC(C)c1ccoc1-c1noc([C@H]2CN(C)C[C@@H](C)O2)n1	886082499	HRNLCMAXUFKOID-ZYHUDNBSSA-N	291.351	2.845	0	50	CFAA	
CC1(C)C[C@]1(NC(=O)Nc1ccnnc1)c1ccccc1	888102271	JEGDZSOPVZFMJB-INIZCTEOSA-N	282.347	2.924	0	50	CFAA	
O=C1NCc2ccc(NC3CC4(CCOCC4)C3)cc2N1	1776003594	ZWBNIJDUSNMXCU-UHFFFAOYSA-N	287.363	2.693	0	50	CFAA	
FC(F)CNC1CCN(CCc2ccccc2)CC1	136571500	IFFRYLJGIDCERG-UHFFFAOYSA-N	268.351	2.548	0	50	CFAA	
CN(CC[C@H]1CCCCO1)C1CSCCSC1	952872319	OOPRCTOADJBACB-CYBMUJFWSA-N	275.483	2.726	0	50	CFAA	
Cc1ncc([C@H](C)NC2=NC[C@@H]3CC[C@H](C)CN23)s1	2325863789	WTNSIJSLYZCRKH-NHCYSSNCSA-N	278.425	2.572	0	50	CFAA	
O=C(O)CCC(=O)Nc1cccc(C(F)(F)F)c1	72374	RDBAUUCITWNACL-UHFFFAOYSA-N	261.199	2.509	0	50	CFAA	
Cc1ccc2c(c1)[C@](O)(c1c(C)[nH]c3ccccc13)C(=O)N2	619547	HVXXRYOVSSCAAY-SFHVURJKSA-N	292.338	2.973	0	50	CFAA	biogenic
O=C(NCc1ccccn1)c1cc(F)c(F)cc1Cl	1055266	SFDUXTDXEUMGSR-UHFFFAOYSA-N	282.677	2.943	0	50	CFAA	
CCOC(=O)CNC(=O)c1ccc2[nH]c3ccccc3c2c1	1837087	UKNGUHZFCZJYAK-UHFFFAOYSA-N	296.326	2.614	0	50	CFAA	
CN(C)CCOC(=O)Nc1cccc(C(F)(F)F)c1	2172186	JDKYQWBAWPIPHE-UHFFFAOYSA-N	276.258	2.816	0	50	CFAA	
S=C(NCCc1ccc(Cl)cc1)NC1CC1	2437795	PJTMNFIRPBPOHL-UHFFFAOYSA-N	254.786	2.509	0	50	CFAA	
Cc1ccc(NCN2C(=O)c3ccccc3C2=O)c(C)c1	3953442	NWIJKSJIOXEFLZ-UHFFFAOYSA-N	280.327	2.969	0	50	CFAA	
C=CC(=O)OCCOCCOC[C@H](CC)CCCC	4975611	XNMJQRPYVCIXGZ-CQSZACIVSA-N	272.385	2.965	0	50	CFAA	
Cc1nc2ncnn2c(NC(C)C)c1Cc1ccccc1	4999401	ZOWKJHKSFOTESZ-UHFFFAOYSA-N	281.363	2.844	0	50	CFAA	
Cc1ccc(C)c(OC[C@@H](O)CN2CCC[C@@H](C)C2)c1	6556678	VXWCVTFAHVMOOZ-ZBFHGGJFSA-N	277.408	2.775	0	50	CFAA	
COC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1	8682532	DWZLBWQNMNGXIJ-UHFFFAOYSA-N	287.344	2.677	0	50	CFAA	
COc1cc(CNC(C)C)cc(Br)c1OC	10436108	AUPMUDBWPXSLIA-UHFFFAOYSA-N	288.185	2.964	0	50	CFAA	
Nc1c(C(=O)NCCc2ccccc2)sc2ncccc12	10010186	PMCFUVOVRNOFRO-UHFFFAOYSA-N	297.383	2.851	0	50	CFAA	
Cc1cccc(C(=O)N(CCC(N)=O)Cc2ccccc2)c1	9690039	AODQPAKRESOTAV-UHFFFAOYSA-N	296.370	2.513	0	50	CFAA	
CCc1ccc(CN2CC[C@H](C)C[C@H]2C(=O)OC)o1	225328816	JZBNXVZIGLQLSZ-FZMZJTMJSA-N	265.353	2.616	0	50	CFAA	
Cc1cc(N[C@@H](CO)CC(C)C)nc(-c2ccncc2)n1	112080861	ZVSGGJTXUXTZBO-CQSZACIVSA-N	286.379	2.666	0	50	CFAA	
OCc1ccc(-c2noc(-c3ccncc3Cl)n2)cc1	20539362	PLDHZWVGHVKDKM-UHFFFAOYSA-N	287.706	2.944	0	50	CFAA	
C[C@H](C(=O)NCc1ccccc1)N1CCC2(CCCC2)C1	174270682	QFJQVDJZUAFXIV-OAHLLOKOSA-N	286.419	2.957	0	50	CFAA	
CCOC(=O)c1cc2c3ccccc3n(CC)c2nc1N	20028432	RUWRGCBGNNYLCB-UHFFFAOYSA-N	283.331	2.968	0	50	CFAA	
COc1ccnc(C(=O)N2CC[C@H](c3ccccc3)C2)c1	116007747	APBMYPNVXWIKKC-AWEZNQCLSA-N	282.343	2.720	0	50	CFAA	
Cc1cccc(CNc2ccc(-c3nc(C)no3)cn2)n1	20110118	AMNOYYFAEBQZTN-UHFFFAOYSA-N	281.319	2.756	0	50	CFAA	
Clc1ccc(OCCN2CCOCC2)cc1Cl	20117921	YGNYZZBGVHICRQ-UHFFFAOYSA-N	276.163	2.704	0	50	CFAA	
CCOC(=O)c1ccc(I)c(F)c1	31829474	YKLQREFLOXXOCG-UHFFFAOYSA-N	294.063	2.607	0	50	CFAA	
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1	4778	NQDJXKOVJZTUJA-UHFFFAOYSA-N	266.304	2.651	0	50	CFAA	biogenic,fda
CCc1noc(-c2ccccc2NC(=O)C2CC2)n1	33012706	FXBIMJSTZVEBSI-UHFFFAOYSA-N	257.293	2.648	0	50	CFAA	
C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1[C@@H]1C=CCCC1	229604848	OZHJEQNXOYHBRT-NFAWXSAZSA-N	270.376	2.963	0	50	CFAA	
CN1CCC(C)(CN2CC(Oc3ccc(F)cc3)C2)CC1	216076223	KCQKGIAZYQQRPH-UHFFFAOYSA-N	292.398	2.621	0	50	CFAA	
CCCn1ccnc1-c1nccn1-c1ccccc1CCO	72125615	CYZGNKSVWNKCDN-UHFFFAOYSA-N	296.374	2.681	0	50	CFAA	
CCc1n[nH]c(=NC(=O)N2CC[C@@H](C)C3(CCC3)C2)s1	367478463	GSUFZXIUSZZFLY-SNVBAGLBSA-N	294.424	2.566	0	50	CFAA	
O=C(NC[C@H]1CCCS1)c1noc2c1CCCCC2	155929874	PDQIOMHWDGIFMB-SNVBAGLBSA-N	280.393	2.569	0	50	CFAA	
CC[C@H](C)Sc1ncc(CN(C)Cc2ccon2)cn1	215076209	VGCLDIJRNMOAPY-NSHDSACASA-N	292.408	2.987	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCC[C@H]([C@H](C)N)C3)c2n1	237443606	IDFOIYALIHALJY-ZFWWWQNUSA-N	297.402	2.743	0	50	CFAA	
CCCS(=O)(=O)Nc1sc(C)nc1CC(C)C	284647838	CZITXSOYUJAHJI-UHFFFAOYSA-N	276.427	2.802	0	50	CFAA	
COC[C@H]1CCC[C@H]1NC(=O)Cc1ccc(SC)cc1	222235213	KDYBYXQPVWPXMY-UKRRQHHQSA-N	293.432	2.882	0	50	CFAA	
CN(Cc1n[nH]c2c1CCCC2)C(=O)c1cc(Cl)c[nH]1	426359594	ILVUIOPXQXOIIT-UHFFFAOYSA-N	292.770	2.542	0	50	CFAA	
c1nc(-c2ccc3c(c2)OCCO3)cc(N2CCCCC2)n1	426571846	WGDDZAHFJVELJD-UHFFFAOYSA-N	297.358	2.905	0	50	CFAA	
CC(C)C/C=C(\CN1CC[C@@H](N)[C@H](O)C1)c1ccccc1	82138702	MIGYULBJXHQNFP-AMNWKIMCSA-N	288.435	2.510	0	50	CFAA	
O=C1CCc2ccccc2N1Cc1nccn1C1CC1	95507099	PXRTZGFNAZPBRQ-UHFFFAOYSA-N	267.332	2.697	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCc1cncn1C1CC1	91487141	XESVKVSRTXESNJ-AWEZNQCLSA-N	295.386	2.954	0	50	CFAA	
CC(C)CO[C@@H]1CCN(c2nc3ccccc3n2C)C1	179316243	CMCVIMYJNDAKOV-CYBMUJFWSA-N	273.380	2.825	0	50	CFAA	
CN1CCN(Cc2cccc(F)c2C(F)(F)F)C1=O	95530782	FWBHLIVBLSEBHU-UHFFFAOYSA-N	276.233	2.712	0	50	CFAA	
OCC[C@@H]1CCCN1Cc1ccc2ccccc2n1	97730252	RIHMXPXUADLEKO-HNNXBMFYSA-N	256.349	2.582	0	50	CFAA	
Cc1nn(C)c2nc(N(C)CCC[C@H]3CCCO3)sc12	95506861	OTTDSISKQULHMD-NSHDSACASA-N	294.424	2.734	0	50	CFAA	
O=C(c1scnc1C1CCCC1)N1CC2(CCOC2)C1	294584087	WRZHJMGIERJQMG-UHFFFAOYSA-N	292.404	2.663	0	50	CFAA	
CN1CCCC[C@H]1C(=O)N1CCC[C@H]1c1ccccc1	244716055	LHPHVSXULJAEBM-HOTGVXAUSA-N	272.392	2.834	0	50	CFAA	
CCn1ccc(CN(Cc2cccc(O)c2)C2CC2)n1	252486504	HMKOGTIHXFCJKN-UHFFFAOYSA-N	271.364	2.773	0	50	CFAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1cnc[nH]1	263719298	WKMCWMRLNRRRBW-GFCCVEGCSA-N	271.364	2.896	0	50	CFAA	
NCc1cccnc1-c1ccc(F)c2cccnc12	534633629	YVJVZQFOHNMHCS-UHFFFAOYSA-N	253.280	2.895	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NC2CCCC2)c(C)c1	304606	UENRAJUMNPUWID-UHFFFAOYSA-N	267.394	2.833	0	50	CFAA	
CC1=CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CC1	270131794	PPQBQZNNSQEHMP-UHFFFAOYSA-N	267.332	2.869	0	50	CFAA	
CCCN(CCO)C(=O)Nc1cc(C)nn1C1CCCC1	299762497	MFSCRWJRBMJKPQ-UHFFFAOYSA-N	294.399	2.543	0	50	CFAA	
Cc1cc(C(=O)NCc2ccc3c(c2)CCCO3)c(C)n1C	299794449	JVPDECLDNZHHRK-UHFFFAOYSA-N	298.386	2.897	0	50	CFAA	
OC[C@H]1CCCN(CCCNc2ccc3ccccc3n2)C1	828711238	TXRHCBDFPUQMFW-HNNXBMFYSA-N	299.418	2.741	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(C(F)F)nn1C)c1ccncc1	584896898	DWEKIVFTCRLLOS-SNVBAGLBSA-N	294.305	2.634	0	50	CFAA	
CC[C@@H](NC(=O)c1cnc(C)nc1)c1ccc(C)cc1	670467469	SSFIDLYFDMGINY-OAHLLOKOSA-N	269.348	2.975	0	50	CFAA	
COC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H]1CCCO1	1361949226	UZYIVGFDOAPUHA-LLVKDONJSA-N	297.738	2.553	0	50	CFAA	
Cc1nnc(NC(=O)C2C(C)(C)C2(C)C)n1C1CC1	408055081	QPJAJTIVKFGVIQ-UHFFFAOYSA-N	262.357	2.542	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H](C(=O)O)C1)c1cccc(F)c1	268938583	JNATXTVMLDPIEK-YKWSONSWSA-N	291.322	2.552	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2C[C@@H]2C1)N1CC[C@@H](c2cccnc2)C1	573610188	HSUUKZKQYCJJJQ-RRCSTGOVSA-N	270.376	2.834	0	50	CFAA	
CC(=O)c1csc(C(=O)N2CCC[C@@H]2c2ccn[nH]2)c1	170617850	HYVALGAGCIAVHQ-GFCCVEGCSA-N	289.360	2.651	0	50	CFAA	
CN(C)c1noc(CN2CC[C@@]2(C)C2CCCCC2)n1	640217813	ALXGIBZFFFOOFU-HNNXBMFYSA-N	278.400	2.680	0	50	CFAA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)CC2=CCCCC2)C1	644118908	AGFQPCLPQZRAQO-KGLIPLIRSA-N	289.379	2.589	0	50	CFAA	
O=C(NCC1CCC1)c1ccc2nc(O)n(C3CC3)c2c1	666292975	GHADFVAYBMQWDJ-UHFFFAOYSA-N	285.347	2.607	0	50	CFAA	
CCc1ccccc1NC(=O)Cn1cc2c(n1)C(=O)CCC2	585122833	AVBQQJNNIMNZQO-UHFFFAOYSA-N	297.358	2.603	0	50	CFAA	
CSC[C@H](C)C(=O)NCc1cc(C)nc(Cl)c1	585130597	VYUANLUEPBLHHM-QMMMGPOBSA-N	272.801	2.659	0	50	CFAA	
CN1CCC2(CC1)CCN(Cc1ccc(F)cc1F)C2	97288748	ANBVXLCDTSKUTA-UHFFFAOYSA-N	280.362	2.883	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)F	46742	PIDUNTNZZJUVNJ-AATRIKPKSA-N	291.250	2.878	0	50	CFAA	
COc1cc(C(=O)O)nc2c(Br)cccc12	230097444	YEHILQHIMXEIOE-UHFFFAOYSA-N	282.093	2.704	0	50	CFAA	
Cc1cc(OC[C@@H](O)CNC(C)C)cc(C)c1Cl	5924889	BLCABJGPDBLEPQ-LBPRGKRZSA-N	271.788	2.695	0	50	CFAA	
C=CCOC(=O)/C=C(\C)NC1CC(C)(C)NC(C)(C)C1	12378705	FUXWIFGUPXLTTF-FMIVXFBMSA-N	280.412	2.518	0	50	CFAA	
COc1ccc(CN[C@@H]2C[C@@H](C)N(C)C[C@@H]2C)cc1OC	12489642	DAGGEUHIWOTDNG-GZBFAFLISA-N	292.423	2.522	0	50	CFAA	
Cc1c[nH]c(CN(C)CCCc2ccc3c(c2)OCO3)n1	19635651	WGLWVEOLTWEIJG-UHFFFAOYSA-N	287.363	2.511	0	50	CFAA	
CC(C)(C)c1csc(CNC(=O)[C@]2(C)CCCO2)n1	152131576	VERUHMKFAZVXIM-AWEZNQCLSA-N	282.409	2.626	0	50	CFAA	
NC(=O)C[C@@H]1CCCN(c2nc3ccc(Cl)cc3o2)C1	1857697753	LCOMGWXVYBSFPK-VIFPVBQESA-N	293.754	2.573	0	50	CFAA	
Cc1cccn2ncc(-c3nccn3CCC(C)(C)O)c12	1857700608	JRVSBZOVLPDEMO-UHFFFAOYSA-N	284.363	2.667	0	50	CFAA	
CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O	4317832	SIYMBKNSKXIHEG-UHFFFAOYSA-N	293.326	2.939	0	50	CFAA	
COC(=O)c1cc(O)cc(OCc2ccccc2)c1	5046515	DDPIXQLSJXBHGF-UHFFFAOYSA-N	258.273	2.758	0	50	CFAA	in-vitro
C[C@H](c1ccccn1)N(C)C(=O)[C@H]1C[C@H]1c1cccnc1	241946710	UNIHWMINFOTWPS-SNPRPXQTSA-N	281.359	2.800	0	50	CFAA	
C[C@@H]1CC[C@@H](NCCS(=O)(=O)C(C)(C)C)C[C@H]1C	253369395	CAYRTYGZROLKMR-JHJVBQTASA-N	275.458	2.614	0	50	CFAA	
CC(C)N1CCC(CCNc2cc(Cl)nnc2O)CC1	872622981	ORQMHAZSLZTXKD-UHFFFAOYSA-N	298.818	2.758	0	50	CFAA	
CC(C)(C)N1CC[C@@H]1c1nc(-c2ccncc2)no1	952883863	YMZIUVDWCMKGDU-LLVKDONJSA-N	258.325	2.677	0	50	CFAA	
CC(C)CNC(=O)c1cc2c(F)cc(F)cc2[nH]1	1875322147	JXQMIFTUVWAWIH-UHFFFAOYSA-N	252.264	2.832	0	50	CFAA	
COC[C@@H](NCc1nn(C)cc1C)c1ccc(Cl)cc1	877871982	ZRAXNLKKYBBSQF-OAHLLOKOSA-N	293.798	2.859	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)NN1C[C@H]2CCC[C@@H]2C1	1310193063	PYDKPQMPYFBHDF-NXEZZACHSA-N	280.759	2.503	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2)C[C@H]1NCc1ccncc1	253370357	PTLWJGYBBPKNQV-MAUKXSAKSA-N	281.403	2.692	0	50	CFAA	
N#CC1(C(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)CC1	67975172	YCGYPNWYJMUDQM-ZDUSSCGKSA-N	290.750	2.544	0	50	CFAA	
COCc1nnc(NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)s1	4511958	GAWJNDJPHDPXPS-GXSJLCMTSA-N	295.408	2.861	0	50	CFAA	
N[C@@H]1CC[C@H](CCNC(=O)NC2CCCCCCC2)C1	2325752567	ZAIFVEJOHSZMEI-ZIAGYGMSSA-N	281.444	2.916	0	50	CFAA	
Cc1ccnc(NC(=O)CN(C)c2cc(Cl)ccn2)c1	2325864965	HJAMBZJUFWBTRZ-UHFFFAOYSA-N	290.754	2.513	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)COc1ccccc1F	250056	XJVYVOUUCUXXQG-LLVKDONJSA-N	251.301	2.606	0	50	CFAA	
O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1	298843	CTYDWWMCVQMNFK-UHFFFAOYSA-N	295.294	2.559	0	50	CFAA	
COc1cc(C=O)ccc1OC(=O)c1ccccc1F	303376	YDBAXJZIROZNMF-UHFFFAOYSA-N	274.247	2.866	0	50	CFAA	
CCCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1	359148	YYKZOXRADTZYBR-UHFFFAOYSA-N	298.408	2.502	0	50	CFAA	
CCOC(=O)c1occ(Br)c1Br	400132	BFOHEUHFFQUWJJ-UHFFFAOYSA-N	297.930	2.981	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)c1ccccc1	2579393	NWPYPMKFDWKQEJ-LBPRGKRZSA-N	293.363	2.942	0	50	CFAA	
COc1cc(SC)ccc1C(=O)NCCCOC(C)C	2876976	SOIVNNZHOZKFPG-UHFFFAOYSA-N	297.420	2.962	0	50	CFAA	
COc1cc(CCN)cc(OCc2ccccc2)c1OC	4829600	OPMXDFRJNMUXDG-UHFFFAOYSA-N	287.359	2.784	0	50	CFAA	
CC1CCN(CCCOc2ccc(CO)cc2)CC1	4869957	NTULNCAIXJFPOP-UHFFFAOYSA-N	263.381	2.680	0	50	CFAA	
O=C(NCc1ccccc1)c1nc(-c2ccccc2)no1	6743892	XIGKFUGCOZCVLJ-UHFFFAOYSA-N	279.299	2.667	0	50	CFAA	
Cc1cnc([C@@H](NC(=O)OC2CCOCC2)C2CC2)s1	225835210	YNIOQDFXRKSDQO-LBPRGKRZSA-N	296.392	2.808	0	50	CFAA	
Cc1cnn(Cc2ccccc2C(F)(F)F)c1N	20579145	SKLXRZAYBZLWHO-UHFFFAOYSA-N	255.243	2.841	0	50	CFAA	
Cc1cccc(Cn2nc(C)cc2NC(=O)[C@H]2CCOC2)c1	55404870	UBSAQGPPIBWONL-HNNXBMFYSA-N	299.374	2.523	0	50	CFAA	
COc1ccc([C@@H](O)c2cccc(F)c2)cc1OC	4255903	YCCJFUWUBOQTHK-HNNXBMFYSA-N	262.280	2.925	0	50	CFAA	
C[C@H](C(=O)N[C@H]1c2ccccc2CC[C@H]1C)c1ccnn1C	421497789	RFGMAADNYQSCGM-IIYDPXPESA-N	297.402	2.963	0	50	CFAA	
CCOc1ccc(NC(=S)Nc2cn(C)nc2C)cc1	2799735	COEPVEFPLJRODC-UHFFFAOYSA-N	290.392	2.936	0	50	CFAA	
CCCCN(CCCC)C(=O)CCc1ncccn1	359998432	DMCMPVGTFLAWPI-UHFFFAOYSA-N	263.385	2.838	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1cc(-c2cccnc2)no1	215793833	IEHZIKKZUBTCDB-UHFFFAOYSA-N	298.346	2.973	0	50	CFAA	
Cn1cccc1C(=O)NCC1(c2ccccc2)CCOCC1	73955779	VNLUDEARHVVXEZ-UHFFFAOYSA-N	298.386	2.503	0	50	CFAA	
CCc1ncnc(N2CC[C@H](Cc3ccncc3)C2)c1F	360694351	XGYFJNBZHWZNFM-CYBMUJFWSA-N	286.354	2.642	0	50	CFAA	
CCc1cc(N[C@H](c2nccn2C)C2CC2)n2nccc2n1	72474301	GHIKZKNBHATIMC-HNNXBMFYSA-N	296.378	2.588	0	50	CFAA	
O=C(c1cnc2[nH]nnc2c1)N1CCCC2(CCCCC2)C1	329677332	PXCNQGXLTMGHQN-UHFFFAOYSA-N	299.378	2.539	0	50	CFAA	
CCOC(=O)C[C@@H]1CCCCN1C(=O)CCc1ccco1	77553870	HAQATFYFASQAJQ-ZDUSSCGKSA-N	293.363	2.547	0	50	CFAA	
CCOc1ccccc1[C@H]1CC(=O)Nc2[nH]nc(C)c21	35476212	CBQLDGMMMBKLPW-LLVKDONJSA-N	271.320	2.591	0	50	CFAA	
CCCCc1nc(Cl)c(CN2CC[C@@H](COC)C2)[nH]1	215278958	UFJASRSQFBDELI-LLVKDONJSA-N	285.819	2.874	0	50	CFAA	
Cc1nccn1CCCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21	77300133	CAHHYBPNDWAJMT-KKUMJFAQSA-N	275.396	2.667	0	50	CFAA	
Cc1nc2ccccn2c1-c1nnc2sc(C(C)C)nn12	227143960	QRYRATTWFRYBOT-UHFFFAOYSA-N	298.375	2.932	0	50	CFAA	
Clc1cc(Br)cc(N2CCNCC2)c1	84666654	DOAFMLFWTZHSBW-UHFFFAOYSA-N	275.577	2.512	0	50	CFAA	
COc1ccccc1C(=O)Nc1ncc(C(C)(C)O)s1	290619823	UCZOVGLKIJGDBM-UHFFFAOYSA-N	292.360	2.631	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)c1cnoc1-c1ccccc1	97638051	VDXCNTMALPYFDL-CQSZACIVSA-N	299.374	2.556	0	50	CFAA	
CCn1nccc1CNc1cnc2c(c1)CCCC2	359821553	PJQAPWZSHGVNKK-UHFFFAOYSA-N	256.353	2.789	0	50	CFAA	
CCc1nc(CCN[C@@H](C)CCn2ccnc2C)cs1	534588828	UJUYURIDVZQOSW-LBPRGKRZSA-N	292.452	2.821	0	50	CFAA	
CN1CC[C@@H](NC2CCN(c3ccccc3Cl)CC2)C1	584884368	HDDDADWSBOUWOE-CQSZACIVSA-N	293.842	2.603	0	50	CFAA	
Cc1cc(C(F)(F)F)ccc1CNC(=O)Cc1ncc[nH]1	1433907387	RIWFJKKXJZEKTJ-UHFFFAOYSA-N	297.280	2.596	0	50	CFAA	
Cc1cnc(CN(C)[C@@H](c2ccccn2)C2CC2)[nH]1	952986737	KAYRHAPNBUJSEJ-OAHLLOKOSA-N	256.353	2.696	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1cccc2c1ccn2C	952863249	DCHFKASNJFTTSX-GFCCVEGCSA-N	254.333	2.969	0	50	CFAA	
CCOC(=O)c1nc2c(C)cccn2c1Br	71864031	ACCKJGJUCOKRPG-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	in-vitro
CC(=O)n1cc(O)c2cc(Br)ccc21	100021175	WOLVOYIZHIXSSE-UHFFFAOYSA-N	254.083	2.770	0	50	CFAA	in-vitro
C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](Cn2cnc3ccccc32)C1	170599104	FEOZRHDNYRBBNX-ILXRZTDVSA-N	297.402	2.931	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2cc3c(cn2)OCCC3)cc1	170593858	FCZSQIVHZGMSNQ-UHFFFAOYSA-N	296.370	2.987	0	50	CFAA	
O=C(O)C[C@H]1CCCCN1Cc1cccc2c1CCOC2	634692097	UJCFRPINJYQBAO-OAHLLOKOSA-N	289.375	2.589	0	50	CFAA	
NC(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCCO1	189746087	KNZGOUHVESTPOB-SNVBAGLBSA-N	284.743	2.779	0	50	CFAA	
CCc1nccn1C[C@H](C)NCCc1ccccc1OC	1506413012	QHNRLQDXGLUKIL-AWEZNQCLSA-N	287.407	2.675	0	50	CFAA	
COC[C@@H]1CCN(Cc2ccc3ncccc3c2)C1	215218491	QMNWQAMPEZDRNR-CQSZACIVSA-N	256.349	2.703	0	50	CFAA	
COc1ccc(-c2cc3ccccc3nc2OC)nn1	1875245639	JQHJTKUFSZGTIS-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
COCCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	2774371	ASVZKHXOBVQUJX-LLVKDONJSA-N	285.771	2.568	0	50	CFAA	
CC(C)NC(=O)c1cc(F)ccc1Br	16159675	JMGZGVYFFZYKKM-UHFFFAOYSA-N	260.106	2.726	0	50	CFAA	in-vitro
COc1ccc(O)cc1CN1CCC[C@]2(CCC[C@H]2O)C1	1704298227	HRXYFHPJYDHMFV-IAGOWNOFSA-N	291.391	2.528	0	50	CFAA	
Cc1ncccc1CN1CCC(Cc2ccc(O)nc2)CC1	1772813919	BBDLOIOVIFBERH-UHFFFAOYSA-N	297.402	2.945	0	50	CFAA	
COc1nc(NCc2nc3c(C)cccc3o2)ncc1F	1772704047	LROPOHJKIKCJSK-UHFFFAOYSA-N	288.282	2.686	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NC(=O)Cn1cnc2ccccc21	5199052	IEWBANBMHYREDX-STQMWFEESA-N	271.364	2.731	0	50	CFAA	
c1ccc(CCC[C@@H]2CN(Cc3ncc[nH]3)CCO2)cc1	12316413	QEOJDZJEEREYBT-MRXNPFEDSA-N	285.391	2.633	0	50	CFAA	
Cc1ncoc1-c1nc(Cc2ccc(F)cc2F)no1	19143618	SYSNPQHOMVJVLV-UHFFFAOYSA-N	277.230	2.902	0	50	CFAA	
Cc1cc([C@H]2CCCN2Cc2cccc3ccnn23)on1	1857708659	FXZSGGZIHPSSIV-OAHLLOKOSA-N	282.347	2.968	0	50	CFAA	
CCCC[C@@H]1CN(C(=O)c2ccon2)C[C@H](C(C)C)O1	1857717443	SVNNNIABRBPENP-TZMCWYRMSA-N	280.368	2.730	0	50	CFAA	
CCCC[C@@H]1CN(Cc2n[nH]c(CC)n2)C[C@H](C(C)C)O1	1857718158	AZZCOUMKVWIKOM-ZIAGYGMSSA-N	294.443	2.783	0	50	CFAA	
CC(C)=CCNc1nc2ccccc2nc1N1CCOCC1	302738417	XZDOLMPQJPADNZ-UHFFFAOYSA-N	298.390	2.845	0	50	CFAA	
C[C@H]1CN(CCCc2nc3ccccc3[nH]2)C[C@@H](C)O1	225678955	ONTPFNFAVHGWRX-BETUJISGSA-N	273.380	2.605	0	50	CFAA	
Clc1ccc2c(c1)C[C@H](c1nc([C@H]3CCOC3)no1)O2	329689539	CPSMICFTMZFRBU-QPUJVOFHSA-N	292.722	2.903	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)CCc1ccc(Cl)cc1	237387845	ODYLDPRNXRPNSY-BXUZGUMPSA-N	280.799	2.611	0	50	CFAA	
CCn1ccnc1[C@@H](C)NC(=O)c1ccc2c(c1)CCC2	456397482	SWPGGFJKFKSFDT-GFCCVEGCSA-N	283.375	2.883	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)CN2Cc1cc(-c2ccccc2)no1	248119775	JPNUEBDLWXGHIX-ZBFHGGJFSA-N	297.402	2.868	0	50	CFAA	
C[C@H](N[C@H]1COc2ccc(F)cc21)c1ccnc(O)c1	1875253863	ZMFHADAFCYTIMM-ZANVPECISA-N	274.295	2.711	0	50	CFAA	
Cc1ccccc1[C@H](CN(C)C)NC(=O)[C@H]1C[C@@H]1C(F)F	1775993741	JDKSBXGHHUXFGK-IHRRRGAJSA-N	296.361	2.615	0	50	CFAA	
CN1CCC(N(C)C[C@@H]2CCc3ccccc3C2)CC1	20869139	QBUJSXWARQVSTN-OAHLLOKOSA-N	272.436	2.818	0	50	CFAA	
Cc1cc(N2CC[C@@]3(CCNC3)C2)c2ccccc2n1	261872014	ZCOCQNWUEBGXCQ-QGZVFWFLSA-N	267.376	2.733	0	50	CFAA	
CC[C@@H](CNc1nc(C)nc2sccc12)N(C)C	55052531	FFMQPVRVCDZHHQ-JTQLQIEISA-N	264.398	2.752	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](c3ncc[nH]3)C2)c(C)o1	77485532	ZDBCYMHOOLNHHL-LBPRGKRZSA-N	273.336	2.639	0	50	CFAA	
Cc1ccc(CN(C)Cc2nc(C(=O)O)cs2)cc1	378752561	QSCUYVVFSSDQEP-UHFFFAOYSA-N	276.361	2.782	0	50	CFAA	
CC(C)(C)c1ncc(CN2C[C@H](CC(=O)O)C(C)(C)C2)o1	2325788345	ZROHOZHMGQMSNX-NSHDSACASA-N	294.395	2.905	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1	155968	NJZUQKMDMYEINP-UHFFFAOYSA-N	254.289	2.897	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)COc1ccc(C)cc1	363022	OTPFACOCJBENBU-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
Cc1ccc2c(c1)C(=O)C[C@@](O)(C(F)(F)C(F)F)O2	432040	IXEQTHCVACLUNU-NSHDSACASA-N	278.201	2.549	0	50	CFAA	
Cc1cccc2c1NC(=O)[C@]2(O)c1c[nH]c2ccccc12	565274	OMGAYSVXTUMBNT-QGZVFWFLSA-N	278.311	2.664	0	50	CFAA	biogenic
CC(=O)c1c(O)cc(OC(=O)c2ccccc2)cc1O	3122422	ZLVNHCPQFPPBFU-UHFFFAOYSA-N	272.256	2.520	0	50	CFAA	
Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21	4943168	HVTKXKCMKCEHNU-UHFFFAOYSA-N	283.331	2.529	0	50	CFAA	
CCN1CCC(NC(=O)Nc2ccc(F)cc2F)CC1	6700266	HOYIDWCQOPHPOE-UHFFFAOYSA-N	283.322	2.571	0	50	CFAA	
C[C@@H](CNCCOc1ccccn1)c1ccccc1	57353345	USCPDXNQJBJDJU-AWEZNQCLSA-N	256.349	2.854	0	50	CFAA	
FC(F)(F)c1ncc(Cl)c(Br)n1	307110509	LYDABIDIJFETPC-UHFFFAOYSA-N	261.428	2.911	0	50	CFAA	
COc1cccc([C@@H]2CCCN2C(=O)C2CCOCC2)c1	58590958	CUSKNEOGZZSMCU-INIZCTEOSA-N	289.375	2.785	0	50	CFAA	
Cc1c(NC(=O)c2ccc(N3CCCCC3)cc2)cnn1C	176325335	PCWZWJCSHZEXEJ-UHFFFAOYSA-N	298.390	2.971	0	50	CFAA	
COc1cccc(C(=O)NCCOc2cccc(C)c2)c1	21769505	QUTZXQJMCFKRJB-UHFFFAOYSA-N	285.343	2.812	0	50	CFAA	
CCSC[C@@H](C)NCCc1nc2ccccc2[nH]1	67872758	PTWQQZKVARAWHR-LLVKDONJSA-N	263.410	2.837	0	50	CFAA	
COc1ccncc1CN[C@@H]1CCc2cccnc2CC1	421854006	JYZQVMZVWBPNSM-OAHLLOKOSA-N	283.375	2.522	0	50	CFAA	
CCC[C@H]1SCCN1C(=O)c1ccc(C)nc1	118651688	TVKATJRFMWJDMY-GFCCVEGCSA-N	250.367	2.705	0	50	CFAA	
CC[C@H](Oc1ccc(C)cc1)C(=O)N1C[C@@H](C)O[C@H](C)C1	35805614	GXDCYRWWANQRPZ-FMKPAKJESA-N	291.391	2.788	0	50	CFAA	
COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1	335062	CFFUCEHTAUTSAT-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	biogenic
C[C@H](CNC(=O)C(C)(C)c1ccccc1)Oc1cccnc1	67432814	YVBVQNLWVWEIMW-CQSZACIVSA-N	298.386	2.943	0	50	CFAA	
COC(=O)c1cnn2c(C(F)F)cc(-c3ccco3)nc12	2770990	GMNBNHNDGBPUJO-UHFFFAOYSA-N	293.229	2.714	0	50	CFAA	
CCc1cc(N2C[C@@H](C)OC[C@H]2C)nc(-c2ccccn2)n1	252516269	RCVBLSYWVXONQD-CHWSQXEVSA-N	298.390	2.715	0	50	CFAA	
Cc1cccc(NC(=O)N2CCC[C@H](CC(=O)O)C2)c1F	313867432	JFXQKXKPFZAZSZ-LLVKDONJSA-N	294.326	2.853	0	50	CFAA	
C[C@@H]1CN(c2ccncc2Cl)C[C@@]2(CCCOC2)O1	253424805	HOFYJEDVKMCTEX-BXUZGUMPSA-N	282.771	2.509	0	50	CFAA	
CCN(CC)C(=O)c1ccc(Oc2ncccn2)cc1	72437617	XQHYOVSXHPJCCJ-UHFFFAOYSA-N	271.320	2.751	0	50	CFAA	
C[C@@H]1C[C@@H]1c1ccc(CN(C2CC2)S(=O)(=O)C2CC2)o1	122907052	NNDXAJMZRWDOBY-YGRLFVJLSA-N	295.404	2.860	0	50	CFAA	
O[C@]1(c2ccccc2)C2=NCCCN2c2ccccc21	34454741	VLPLDRBPRYEVPT-KRWDZBQOSA-N	264.328	2.545	0	50	CFAA	
Cc1nc2c(c(N3CC[C@@]4(CCCOC4)C3)n1)CCCC2	367810719	AEDLXPBTIRJYOF-KRWDZBQOSA-N	287.407	2.671	0	50	CFAA	
CCCCn1ncc(NC(=O)N2CCCO[C@H](C)C2)c1C	331494478	RKGNEQZETKJSBE-GFCCVEGCSA-N	294.399	2.634	0	50	CFAA	
CN(C[C@H]1CCCN1C)C(=O)c1sccc1Cl	335599654	CTYSNCDYYCAWQI-SECBINFHSA-N	272.801	2.568	0	50	CFAA	
C[C@H]1CCO[C@@H]1c1nc(COc2ccccc2)no1	128715753	RAQVALQCDFSCIA-GWCFXTLKSA-N	260.293	2.746	0	50	CFAA	
CN(C)C(=O)CN1Cc2ccccc2C[C@H]1c1ccccc1	174036887	QMGDSLBEWAVBOF-SFHVURJKSA-N	294.398	2.874	0	50	CFAA	
Nc1ccc(Br)cc1OCC(F)F	130418491	QYYHUDCJFNYTEN-UHFFFAOYSA-N	252.058	2.675	0	50	CFAA	
CC(C)c1c[nH]nc1NC(=O)COc1ccccc1	456734281	OQLJNVNGLBLWOA-UHFFFAOYSA-N	259.309	2.551	0	50	CFAA	
CC(=O)c1c(-c2cccc(-c3cc[nH]n3)c2)cnn1C	426647080	KYZDLTAVDNWXEF-UHFFFAOYSA-N	266.304	2.680	0	50	CFAA	
CC(C)c1nccn1[C@H](C)C(=O)NC1Cc2ccccc2C1	95363922	DSGXPFPINUAFKE-CYBMUJFWSA-N	297.402	2.851	0	50	CFAA	
C[C@H](CCN(C)C)NCc1nc(C(C)(C)C)cs1	94965721	YFJMKQLXALXAAJ-LLVKDONJSA-N	269.458	2.870	0	50	CFAA	
O=C(NCc1ccsc1)c1ccc2nccnc2c1	97259148	WTWZXTKRLLJGJY-UHFFFAOYSA-N	269.329	2.621	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(CC2CCOCC2)C1	91551245	OLCPDCJVKABYIC-SFHVURJKSA-N	287.403	2.993	0	50	CFAA	
CCCC[C@@H](C)C(=O)NCc1ncn(-c2ccccc2)n1	294118063	KFTHHECJZQHCLN-CYBMUJFWSA-N	286.379	2.710	0	50	CFAA	
CC1(C)C[C@@H](NC(=O)c2cc(Cl)c[nH]2)C(C)(C)O1	183040973	MYZJZZVSTRBJMN-SNVBAGLBSA-N	270.760	2.744	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cccc3[nH]ncc23)c1	1240312710	MSTUQIHQJGJRMM-UHFFFAOYSA-N	265.316	2.932	0	50	CFAA	
CCCc1n[nH]cc1C(=O)NCc1sc(CC)nc1C	299794585	KYWLZVSQFATHCQ-UHFFFAOYSA-N	292.408	2.620	0	50	CFAA	
Cc1ccc2c(=O)n(C[C@@]3(C)CCCO3)cnc2c1C	584895172	ZQCXJVGKGPSJLN-MRXNPFEDSA-N	272.348	2.582	0	50	CFAA	
Cc1nnc(N(C)Cc2ccccc2CN(C)C)s1	670452598	KNAADLWRMQJRBV-UHFFFAOYSA-N	276.409	2.545	0	50	CFAA	
Cc1cc(CN(C)C(=O)CSc2ccccn2)ccn1	584888178	BXFBNLQYLAXJGW-UHFFFAOYSA-N	287.388	2.536	0	50	CFAA	
CC[C@@H](C)c1nnc(-c2cnnn2-c2cccc(F)c2)o1	1329145528	CUUCDOOMQLZZST-SECBINFHSA-N	287.298	2.970	0	50	CFAA	
CC1(C)C[C@]1(CNCc1cncnc1)c1ccccc1	853095785	YAIUWHFWMVZIFN-KRWDZBQOSA-N	267.376	2.934	0	50	CFAA	
COc1cc(C(=O)Nc2cccnc2C2CC2)ccn1	1336607012	KPDMZJVYJGYCDN-UHFFFAOYSA-N	269.304	2.615	0	50	CFAA	
CCNc1nc(C)c(C(=O)NCCc2ccc(C)o2)s1	759219654	GBHWEHJZXMUEDY-UHFFFAOYSA-N	293.392	2.757	0	50	CFAA	
CC[C@H](C)Cc1nc(-c2cncn2C)n(C(C)C)n1	952971658	UDVKFRGDDIADBM-NSHDSACASA-N	261.373	2.848	0	50	CFAA	
C[C@@H](CCO)C1CCN(C(=O)OC(C)(C)C)CC1	95829721	ZEOVKUVEPGIQPI-NSHDSACASA-N	257.374	2.652	0	50	CFAA	in-vitro
C[C@@H]1C[C@H](C(=O)NCc2cccc(CO)n2)CC(C)(C)C1	585086013	HQAPQKSASPFBPA-OLZOCXBDSA-N	290.407	2.653	0	50	CFAA	
Cc1cccc([C@@H](C)N2CCC([C@@H](F)C(N)=O)CC2)c1	585133385	GTPJYNLXOAUOIN-IUODEOHRSA-N	278.371	2.591	0	50	CFAA	
COc1cccc(OC)c1SCc1nnc(C)o1	191283916	CGLNHDWBJRFRIL-UHFFFAOYSA-N	266.322	2.688	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)Cc1cccnc1	1506399828	JQMXMZUUSBTGKI-UHFFFAOYSA-N	272.352	2.568	0	50	CFAA	
O=C(NC1CCCCC1)c1cc(-c2ccco2)on1	3908368	RFHYWSDQPDPXIQ-UHFFFAOYSA-N	260.293	2.997	0	50	CFAA	
Cc1nc2c(Cl)cccn2c1I	144282320	IESLSDQYFSPLPD-UHFFFAOYSA-N	292.507	2.901	0	50	CFAA	
Cc1ncc(CN(C)[C@@H](C(=O)O)c2ccsc2)s1	573570771	MECFXXZQZUXPGX-LLVKDONJSA-N	282.390	2.771	0	50	CFAA	
CN(C)CCN(C)Cc1c(Cl)cccc1Cl	19634278	PTQPOHJZSWHYKL-UHFFFAOYSA-N	261.196	2.987	0	50	CFAA	
c1ccc(Cc2cnc(NC[C@H]3CCCO3)nc2)cc1	1772809302	RVCHLPNFUUIJMU-OAHLLOKOSA-N	269.348	2.658	0	50	CFAA	
NC(=O)[C@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1	5900299	OVXHCXQXXLLNRL-ROUUACIJSA-N	294.398	2.778	0	50	CFAA	
CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	12437128	UNVNRAVERNELKZ-UCUFBTAOSA-N	289.334	2.508	0	50	CFAA	
CCC(CC)NC(=O)C1CCN(C(=O)C(C)(C)C)CC1	12947519	LROPZKLURIJPJC-UHFFFAOYSA-N	282.428	2.576	0	50	CFAA	
CCOc1ccc(Cl)cc1S(=O)(=O)N(CC)CC	16577034	ZUKVCLLUTPOLGC-UHFFFAOYSA-N	291.800	2.769	0	50	CFAA	
Cc1cccc(OC/C=C/CN2CCOCC2)c1C	16624026	PGKCWAVASLHVSP-ONEGZZNKSA-N	261.365	2.571	0	50	CFAA	
Cc1nc(CN2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2C3)cs1	1875241959	IBJGFLSITAOUIK-LZWOXQAQSA-N	291.464	2.758	0	50	CFAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=O)[C@@H]2C1	100289401	FVTUEEYESFKKEX-HZPDHXFCSA-N	298.386	2.988	0	50	CFAA	
CCOC(=O)c1ccc(-c2ccc(/C=C/C(N)=O)o2)cc1	226332433	DUDXRNJWZMKGSI-CSKARUKUSA-N	285.299	2.622	0	50	CFAA	
O=C(NCc1ccccc1F)c1[nH]ccc1C1CC1	457379384	AVXZIOZTNLACHV-UHFFFAOYSA-N	258.296	2.961	0	50	CFAA	
CC(C)c1ncc(Cl)c(-c2nc(-c3ncc[nH]3)no2)n1	252571664	YGUJAPOYVKMJHK-UHFFFAOYSA-N	290.714	2.694	0	50	CFAA	
COC1(CC(=O)Nc2cccc([C@H](C)C(=O)O)c2)CCC1	263293011	MMOYZDHYUJTCAV-NSHDSACASA-N	291.347	2.772	0	50	CFAA	
CCc1ccc2occ(-c3nc(C4(N)CC4)no3)c2c1	905326137	ZBQSPVGLIBXWBF-UHFFFAOYSA-N	269.304	2.993	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)CCC12CCC2	1857779365	JRMYDXVUHUBHIX-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
C=CC(=O)N[C@H](C)c1nc2ccccc2n1C(F)F	863971196	IONFBVVHIVLCJN-MRVPVSSYSA-N	265.263	2.795	0	50	CFAA	
CC[C@H](Nc1cccnc1Cl)c1nc(COC)no1	874435289	QTFOHLBLFFYAAW-QMMMGPOBSA-N	282.731	2.828	0	50	CFAA	
CC(C)[C@@H](NCc1cnsc1)c1nnc2ccccn12	1875284850	QFXBDDXFCDQGFO-CYBMUJFWSA-N	287.392	2.673	0	50	CFAA	
N[C@H]1C[C@H](c2cccc(-c3cccc(O)c3CO)c2)C1	1875283003	BAXJDKJVPWMXHV-HDJSIYSDSA-N	269.344	2.756	0	50	CFAA	
Cc1cn(CC(=O)N2CC[C@H]3C[C@H]32)c2ccccc12	1875313815	VTYLLEKVUFIPEM-SWLSCSKDSA-N	254.333	2.571	0	50	CFAA	
CCc1cc(Cl)cnc1NC(=O)[C@H]1CCN(C)[C@@H](C)C1	1774754151	FGVXDARFWQOEMD-JQWIXIFHSA-N	295.814	2.966	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccnc(O)c1	253553009	FAFDIBDXNZBSAH-NQBHXWOUSA-N	260.337	2.580	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN[C@@H](C)C2(C)CC2)c(C)c1	32577535	DJEBNHZETASRGO-LSDHHAIUSA-N	277.408	2.821	0	50	CFAA	
CSC[C@H]1CCCN(Cc2ccc(C(=O)O)cc2)C1	261579829	FBOYMELTEBGLBO-ZDUSSCGKSA-N	279.405	2.960	0	50	CFAA	
c1ccc(CN(Cc2ncccn2)CC2CCOCC2)cc1	192018878	ROJFPVQHYFDOJH-UHFFFAOYSA-N	297.402	2.905	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2cc(C)on2)cc1	141527	BYLHBRGOTFSHGT-UHFFFAOYSA-N	260.293	2.563	0	50	CFAA	
Cc1nc(-c2cccc(F)c2)oc1-c1cc[nH]c(=N)n1	2060314730	BMMAVTFQDKVOBH-UHFFFAOYSA-N	270.267	2.659	0	50	CFAA	
COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1	26546	ASCNVTSWVQOMQT-UHFFFAOYSA-N	284.315	2.742	0	50	CFAA	biogenic
COc1ccc(OC)c(NC(=O)c2ccccc2)c1	102708	BDSUMUIBCNKLIQ-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(Br)cc1	405222	AZBNUODSMLNLJG-QMMMGPOBSA-N	256.143	2.977	0	50	CFAA	
CCOC(=O)[C@@H](CC)Oc1ccc2ccc(=O)oc2c1	449517	FSYZMWXBIPICHO-GFCCVEGCSA-N	276.288	2.514	0	50	CFAA	biogenic
Cc1nc2cc(NC(=O)NCc3ccco3)ccc2n1C	470568	QKNBBYRGFRQILM-UHFFFAOYSA-N	284.319	2.796	0	50	CFAA	
Cc1c(C(=O)O)[nH]c2ccc(Br)cc12	521431	YUMRTSLYUVLHQK-UHFFFAOYSA-N	254.083	2.937	0	50	CFAA	
O=C(O)c1cn(-c2ccccc2)nc1-c1ccncc1	618662	AHZAEZDHBZOUCG-UHFFFAOYSA-N	265.272	2.633	0	50	CFAA	
O=C(O)c1cccn1-c1ccc(Br)cc1	1407057	WOXSOWNHMJIIQU-UHFFFAOYSA-N	266.094	2.938	0	50	CFAA	
CCC(=O)NCCc1c[nH]c2ccc(Cl)cc12	2213438	ORWWIGSFLHONFB-UHFFFAOYSA-N	250.729	2.890	0	50	CFAA	biogenic,in-vitro
CCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	2385570	IDBBFXLHABOKHF-ZDUSSCGKSA-N	293.363	2.769	0	50	CFAA	
O=C(O)CCSCC(=O)c1ccc(Cl)cc1	2578407	JSSIKNLSMURZQU-UHFFFAOYSA-N	258.726	2.731	0	50	CFAA	
CCCCOc1ccccc1-c1cc(C(=O)O)[nH]n1	4005085	QIQCBXKHCDZQHH-UHFFFAOYSA-N	260.293	2.954	0	50	CFAA	
CCOC(=O)c1cc(O)n2nc(-c3ccc(C)cc3)cc2n1	4355351	OELXVKWCTCVOJM-UHFFFAOYSA-N	297.314	2.587	0	50	CFAA	
O=C(Cn1ccc2ccc(F)cc21)Nc1nccs1	20731996	WGCCOVJSMCBVBV-UHFFFAOYSA-N	275.308	2.876	0	50	CFAA	
C[C@@]1(O)CCCN(C(=O)c2cc3c(s2)CCCC3)C1	134157620	NPTPXTWRBFZVKE-OAHLLOKOSA-N	279.405	2.614	0	50	CFAA	
CC[C@H](Oc1ccccc1F)C(=O)NCc1cnoc1C	1363002967	ISVQSLORKICETJ-ZDUSSCGKSA-N	292.310	2.596	0	50	CFAA	
C[C@H](C(=O)N1CC2(CCOCC2)C1)c1ccc(F)cc1F	1362891413	OGGQJHJXHRXFRV-NSHDSACASA-N	295.329	2.707	0	50	CFAA	
CC[C@@H](NC(=O)Cc1cccc(O)c1)c1ccncc1	174449502	VTXGGPOLAZWGIW-OAHLLOKOSA-N	270.332	2.597	0	50	CFAA	
Ic1cccc2cnccc12	26507140	CUILFTFMBBGSFT-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	
CSc1ccc(CN2CCC(C3OCCO3)CC2)cc1	171239712	VRNULQOISMMISH-UHFFFAOYSA-N	293.432	2.993	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)cn2)C1	123326870	MJRLNGRMLRTESI-AOOOYVTPSA-N	251.305	2.731	0	50	CFAA	
Cc1c(NC(=O)c2ccncc2)cccc1NC(=O)C1CC1	36567754	ZWJVBIRGLLRAHW-UHFFFAOYSA-N	295.342	2.991	0	50	CFAA	
CNCC1CCN(C(=O)/C=C/c2ccc(C)cc2C)CC1	152297360	QBXIMDVQYIALTN-VOTSOKGWSA-N	286.419	2.775	0	50	CFAA	
Cc1cnccc1CCN[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2	252511631	IWCLPZAQHOGIPC-GVDBMIGSSA-N	286.419	2.870	0	50	CFAA	
C[C@H](NCCc1cn(C)cn1)c1cccc(OC(F)F)c1	313272143	PRXLJWXZZIDBNQ-NSHDSACASA-N	295.333	2.915	0	50	CFAA	
CCN(C[C@H](C)O)C(=O)C[C@@H](C)Cc1cccc(F)c1	253419408	SLROYNSGBXRIKB-STQMWFEESA-N	281.371	2.624	0	50	CFAA	
Cc1ocnc1C(=O)OC[C@@H]1CCOc2ccccc21	155380993	GJPWEFXKRZPWOF-NSHDSACASA-N	273.288	2.706	0	50	CFAA	
O=c1c(-c2ccc(CO)cc2)coc2ccccc12	32558314	KRVPWIAUESBDTH-UHFFFAOYSA-N	252.269	2.952	0	50	CFAA	
CC(C)n1ccnc1CN1CC[C@]2(CCCO2)CCC1=O	71747892	QYAMJXVWUXMIQW-INIZCTEOSA-N	291.395	2.526	0	50	CFAA	
CC(C)(C)n1ccc(=NC(=O)c2ccc3ncccc3c2)[nH]1	337123446	CDZIDYWLPFBWJT-UHFFFAOYSA-N	294.358	2.861	0	50	CFAA	
CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(O)n1	335965858	BSJPMHJORMRSQN-UHFFFAOYSA-N	292.722	2.961	0	50	CFAA	
CCOC(=O)c1cnc(Cl)nc1-c1ccccc1	34523657	ALKGKYDTQXQWDE-UHFFFAOYSA-N	262.696	2.974	0	50	CFAA	
CCCC(=O)N[C@@H]1CCCN(C[C@@H]2CC[C@@H](C)C2)C1	241965525	UTMUREGGWMXHBR-RBSFLKMASA-N	266.429	2.803	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(C(=O)O)cc21	89209596	QAODAHHBCGSYTN-UHFFFAOYSA-N	263.293	2.682	0	50	CFAA	
O=S(=O)(CCc1ccccc1)C(Cl)(Cl)Cl	45069276	GVKAWKLVAZJKMF-UHFFFAOYSA-N	287.595	2.972	0	50	CFAA	
CCCc1occc1C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)O	263549973	VWXAFQTVCFAVKA-MISXGVKJSA-N	291.347	2.557	0	50	CFAA	
Cc1csc([C@@H](C)NC(=O)c2ncc(F)cc2F)n1	192263094	BCOBAKKXQJVOAV-SSDOTTSWSA-N	283.303	2.616	0	50	CFAA	
COc1cc(-c2ccccc2OCC(C)C)[nH]c(=N)n1	426434853	NTLOOAUNMPSCGV-UHFFFAOYSA-N	273.336	2.600	0	50	CFAA	
Cc1cc(CNC(=O)[C@@H](c2ccccc2C)N(C)C)ccn1	222226362	ITQKCFWSTZNKJD-QGZVFWFLSA-N	297.402	2.618	0	50	CFAA	
COC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)CC1	95743503	XSEKYPXTKQVWHW-AWEZNQCLSA-N	291.347	2.598	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)/C=C(\C)c2cccc(Cl)c2)C1	178993210	RKBHNMJUDAMBNQ-RPHSKFLZSA-N	292.810	2.811	0	50	CFAA	
Cc1nc2ncc(-c3cccc(OC(F)(F)F)c3)cn2n1	426544891	CMFPVXUVOMSKOX-UHFFFAOYSA-N	294.236	2.998	0	50	CFAA	
Cc1nc[nH]c1CN1CC[C@H](c2ccc(F)cc2)C1	97815182	MNIIILWHHOCNEH-ZDUSSCGKSA-N	259.328	2.847	0	50	CFAA	
CC(C)CN1CC[C@@H](CN(C)Cc2cncn2C(C)C)C1	97446948	BOUXDYMOQDKKLH-INIZCTEOSA-N	292.471	2.874	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)c1nnc(C(C)(C)C)o1	95361398	QWCLDRDDUUSKKN-LLVKDONJSA-N	267.373	2.763	0	50	CFAA	
COc1ccc(C(=O)O)c2ccc(C(F)(F)F)nc12	90530516	WSFPCQOJBVMWEE-UHFFFAOYSA-N	271.194	2.960	0	50	CFAA	
CCC1(CC)[C@@H](NC(=O)Nc2ccncc2F)C[C@H]1OC	184130666	PIKFPPVBNQNUDT-QWHCGFSZSA-N	295.358	2.936	0	50	CFAA	
C[C@@H](CCN(C)C)NCc1nn(C)c2cccc(Cl)c12	534632416	JZSSKNBEHFXQHO-NSHDSACASA-N	294.830	2.657	0	50	CFAA	
Cc1ccnc([C@H](NC(=O)CCc2cccnc2)C2CC2)c1	534584224	JVDIQGSRYJHSMO-GOSISDBHSA-N	295.386	2.985	0	50	CFAA	
C[C@H](c1nc(C2(c3ccccc3)CC2)n[nH]1)N1CCCC1=O	828264827	IHPBJZXMCXPMBH-GFCCVEGCSA-N	296.374	2.568	0	50	CFAA	
Cn1ccc2ccc(CN3CC[C@H](C(C)(C)O)C3)cc21	670449151	WGTGYQYSDDWEAM-HNNXBMFYSA-N	272.392	2.771	0	50	CFAA	
Cc1cccc(-n2ncnc2[C@H](C)CN2CCCCC2)n1	670438026	AURFQEOLQBYSML-CYBMUJFWSA-N	285.395	2.560	0	50	CFAA	
CCc1nc(C)c(CNCC2(N(C)C)CCCCC2)[nH]1	952985504	SZGYJZLPBKHAMQ-UHFFFAOYSA-N	278.444	2.635	0	50	CFAA	
CCc1cccc(NC(=O)CCC(=O)N2CC[C@H]2C)c1	952870049	QVOIAPBBOSJPAQ-GFCCVEGCSA-N	274.364	2.589	0	50	CFAA	
C[C@@H]1CN(C(=O)C[C@@H](N)c2ccccc2)c2ccccc2O1	269528101	UXLBEYZRHMINKN-UKRRQHHQSA-N	296.370	2.891	0	50	CFAA	
NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1	166739191	GJEMOIASRQIDFY-UHFFFAOYSA-N	260.190	2.958	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H]1CCC[C@H](C)CC1	276997157	YPOIOCIAYRZXBX-QWRGUYRKSA-N	250.342	2.936	0	50	CFAA	
Cc1ccc([C@@H](C)CN2C(=O)[C@@H]3CCCCN3C2=O)cc1	170068350	PSYPEWGXJNUCAY-ZFWWWQNUSA-N	286.375	2.915	0	50	CFAA	
CC(C)Cc1cc(C(=O)O[C@@H]2CCc3cccnc32)[nH]n1	170609433	NIMYOVYIRAWQLM-CQSZACIVSA-N	285.347	2.848	0	50	CFAA	
O[C@H](CN[C@@H]1CCCC[C@H]1O)Cc1ccc2ccccc2c1	576585469	XLKRIUXTCGDEIR-IPMKNSEASA-N	299.414	2.636	0	50	CFAA	
CC[C@H]1CN(C(=O)c2ccccc2-c2cn[nH]c2)CCCO1	635895205	LNLOTQVSLYHACN-AWEZNQCLSA-N	299.374	2.718	0	50	CFAA	
COc1ccc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)cc1	188690475	FNKCSAHWWODLHR-HIFRSBDPSA-N	291.391	2.876	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)NCc2cccc(CO)n2)CC(C)(C)C1	585086012	HQAPQKSASPFBPA-CHWSQXEVSA-N	290.407	2.653	0	50	CFAA	
CCC1CCN(C(=O)c2cn3c(n2)CC[C@@H](C)C3)CC1	585122468	MBELCMVUROWIIT-GFCCVEGCSA-N	275.396	2.728	0	50	CFAA	
COc1ccc(NC(=O)N2CC[C@@H](c3cccnc3)C2)cn1	570960780	WWYUKOPJJGSZIM-CYBMUJFWSA-N	298.346	2.507	0	50	CFAA	
COC[C@@H]1CCCN1C(=O)Nc1ccc(C(C)=O)cc1	95530633	IZGLBMVIMNQIAJ-AWEZNQCLSA-N	276.336	2.532	0	50	CFAA	
CCOC(=O)N1CCN(c2cccc(C)c2C)CC1	461730	DEEXLKKUVZFNST-UHFFFAOYSA-N	262.353	2.582	0	50	CFAA	
CC(=O)N1CCC(N[C@@H]2CCCc3ccccc32)CC1	214172	OMTMKINFKHOSIC-QGZVFWFLSA-N	272.392	2.665	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2F)C1	237968	QQUUUVJOLQHIAZ-GFCCVEGCSA-N	283.318	2.740	0	50	CFAA	
COc1ccccc1C[C@H](C)NC1CCC(O)CC1	757876	CRPCKFZUPSWQSR-GRTSSRMGSA-N	263.381	2.519	0	50	CFAA	
O[C@@]1(c2ccccc2)CCN(Cc2ccncc2Cl)C1	215574497	KEJZDRHZSCKUCS-INIZCTEOSA-N	288.778	2.829	0	50	CFAA	
CCOCCc1nnc(NC(=O)c2cc(C)oc2C)s1	1529105175	XOGYWKJVLGADDA-UHFFFAOYSA-N	295.364	2.579	0	50	CFAA	
CC(C)C(=O)N1CCC[C@H](Nc2ncc(Cl)cc2F)C1	1529105652	GJZHPMHJYKOUPC-NSHDSACASA-N	299.777	2.933	0	50	CFAA	
CCC1(CC)CN(C(=O)[C@@H]2CCC[C@H](C(=N)O)C2)C1	332030957	VYBJPLNKLQVCCT-NWDGAFQWSA-N	266.385	2.977	0	50	CFAA	
O=C(Nc1cc(Cl)c(Cl)cn1)[C@@H]1CCCCO1	131537033	VTBIWTKKZGDNEK-VIFPVBQESA-N	275.135	2.896	0	50	CFAA	
Oc1ccc(Cc2cnc(N3CCCCC3)nc2)cc1	1772809857	FZKFKMUUIVRAMU-UHFFFAOYSA-N	269.348	2.763	0	50	CFAA	
COC(=O)COc1ccc2c(Cc3ccccc3)noc2c1	11853887	CARWFLQLNHFWOV-UHFFFAOYSA-N	297.310	2.970	0	50	CFAA	
Cc1cc(SCCN2CCOCC2)nc2ccccc12	19820837	QHWDBDDLVNWKNL-UHFFFAOYSA-N	288.416	2.968	0	50	CFAA	
CC(C)[C@@H]1CCN1C(=O)c1cccc(Cn2ccnc2)c1	343243369	ZUNZMOQDVFLYTQ-INIZCTEOSA-N	283.375	2.802	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C(=O)c2cccnc2)CC1	113762387	RLDIGNYUVLDKTB-UHFFFAOYSA-N	290.363	2.911	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](CN)C1	261881592	UDFGOGQDJQZDQP-UKRRQHHQSA-N	297.402	2.881	0	50	CFAA	
COC(=O)CC[C@@H]1CCCN(c2cnc3ccccc3n2)C1	872750827	YGAMGLFHPBIAGX-ZDUSSCGKSA-N	299.374	2.799	0	50	CFAA	
CCCN(C(=O)Cc1c[nH]c2cc(C)ccc12)[C@@H]1CCNC1	1875266842	KAMGGSRJKXRLKQ-OAHLLOKOSA-N	299.418	2.619	0	50	CFAA	
O=C(NCc1cccnc1)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2	1875306734	NCXITZQDEOJJFW-SOLBZPMBSA-N	278.355	2.892	0	50	CFAA	
C[C@@H](C[C@H]1C=CCC1)NCCC(=O)N1CCCCC1	1775997327	BQPRFSQMGIBFAM-GJZGRUSLSA-N	264.413	2.723	0	50	CFAA	
C=CC(=O)Nc1cc(C2CC2)nn1-c1ccc(OC)cc1	1775997989	XSQKHBBSPLYIOM-UHFFFAOYSA-N	283.331	2.883	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cc2c(s1)CCCCC2	13331192	NXFZFBTUGDULCQ-GFCCVEGCSA-N	279.405	2.926	0	50	CFAA	
OCC[C@H]1CCCN(CCc2ccc(Cl)cc2)C1	308434992	KVFSAOIKOQPLCL-CQSZACIVSA-N	267.800	2.977	0	50	CFAA	
CC(C)n1ncnc1CN1CCC[C@H]1c1cccnc1	346972290	HKFXDDDXDWTGAK-AWEZNQCLSA-N	271.368	2.591	0	50	CFAA	
CCCC[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	2115035	LOAYYFBVBSBPOW-ZIAGYGMSSA-N	272.348	2.998	0	50	CFAA	biogenic
COc1cccc2cc(C(=O)NCc3ccccn3)oc12	4999593	HGCWOJVDJNJVDK-UHFFFAOYSA-N	282.299	2.766	0	50	CFAA	biogenic
Cc1ccc(C(=O)N2CCN(C3CC3)C[C@H]2C)n1C(F)F	2100534548	NEVCBIISZFUIFP-LLVKDONJSA-N	297.349	2.500	0	50	CFAA	
CCc1c[nH]c2ncc(-c3cnn(CCOC)c3)cc12	2325777987	VAYKYSHAZDNSEZ-UHFFFAOYSA-N	270.336	2.635	0	50	CFAA	
Clc1ccc(N=c2[nH]c(-c3cncnc3)cs2)cn1	2325899116	OQFIAECZMAWKOK-UHFFFAOYSA-N	289.751	2.814	0	50	CFAA	
COc1ccc(-n2c(S)nnc2-c2ccco2)cc1	407741	IUUXUQJNQPJBCJ-UHFFFAOYSA-N	273.317	2.825	0	50	CFAA	
C[C@H]1C(c2ccccc2)=[N+]([O-])C2(CCCCC2)N1O	443244	KBZFTZJYMLOYLC-LBPRGKRZSA-N	260.337	2.740	0	50	CFAA	
COc1cc2c(cc1O)CCN(C(=O)c1ccco1)[C@H]2C	453414	NTNZHZPNDRLUBD-JTQLQIEISA-N	287.315	2.753	0	50	CFAA	
Cc1cccc(C(=O)NC(=S)Nc2cccnc2)c1	453993	WXJBIAZKHXENEB-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
COc1ccccc1NC(=O)c1cccc(OC)c1OC	496551	DGEZAUPNNTYLQN-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
c1ccc(CCCN2CCc3nc(C4CC4)nn3CC2)cc1	2356135514	HWGQZVUQOIORSN-UHFFFAOYSA-N	296.418	2.646	0	50	CFAA	
CCC[C@@H](CCC(=O)Nc1ccccc1OC)C(=O)O	2301582	GOJIEDADSZRMJZ-NSHDSACASA-N	279.336	2.915	0	50	CFAA	
CC(=O)c1ccc(F)cc1OCc1ccc2c(n1)NCC2	2356146394	DIUKSUGDENGARA-UHFFFAOYSA-N	286.306	2.970	0	50	CFAA	
CC[C@H](C)NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1	2892189	ITRMWKYEQXTJDZ-QMMMGPOBSA-N	288.269	2.559	0	50	CFAA	
CC[C@@H](C)c1ccc(OCCCCNCCO)cc1	3001109	YEPQNWPLOCWGAJ-CQSZACIVSA-N	265.397	2.941	0	50	CFAA	
Cc1cc(S(=O)(=O)Nc2ncccc2C)ccc1F	4913644	DSEGBKZTBQIRFD-UHFFFAOYSA-N	280.324	2.638	0	50	CFAA	
CCc1ccccc1NC(=O)CSc1nccn1C	6370205	DCDVAJPQLDQGAL-UHFFFAOYSA-N	275.377	2.713	0	50	CFAA	
CCCOc1ccc(C(=O)NCc2ccccn2)cc1	6701686	FKMGWYQMTFJICA-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)C1CCCCC1	6752571	FHMOGZGTPLTORC-UHFFFAOYSA-N	271.364	2.802	0	50	CFAA	
CC(C)COc1ccccc1NC(=O)CCC(=O)O	8723102	PYBMDMPJSWCDGC-UHFFFAOYSA-N	265.309	2.525	0	50	CFAA	
C[C@@H](O)c1cccc(N2Cc3cnc(C(C)(C)C)nc3C2)n1	67841885	FAKZCZSRJYMWOV-LLVKDONJSA-N	298.390	2.743	0	50	CFAA	
CN1CC[C@@H](CNC2CCCCC2)[C@@H]1c1cccnc1	414217789	DPVATTLPSQXTLV-RDJZCZTQSA-N	273.424	2.997	0	50	CFAA	
C[C@@]1(O)CCN(CCOc2c(Cl)cccc2Cl)C1	226208782	QBOVYOSRFJQRQC-CYBMUJFWSA-N	290.190	2.829	0	50	CFAA	
COc1ccccc1C[C@H]1C(=O)Nc2ccccc21	101016016	FBFNJCKEQCPMJX-CYBMUJFWSA-N	253.301	2.974	0	50	CFAA	
COc1ccc(-c2cc(=O)[nH]c(N3CCC(C)CC3)n2)cc1	10339470	AKRARUCDEYCKHF-UHFFFAOYSA-N	299.374	2.682	0	50	CFAA	
Cc1ccoc1[C@H](C)N[C@H](C(N)=O)c1ccc(F)cc1	134868537	OZALYYSKRLDMLF-GWCFXTLKSA-N	276.311	2.604	0	50	CFAA	
COc1cccc2c1OC[C@H](NCc1ccccc1F)C2	23366988	KJQDRZAKGHNTOM-CQSZACIVSA-N	287.334	2.928	0	50	CFAA	
Cc1ccc2cc(CN(C)Cc3cccnc3)c(=O)[nH]c2c1	67723837	ZGHNSIMQVWHGLX-UHFFFAOYSA-N	293.370	2.864	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(C(F)(F)F)n(C)n1	2780595	LSWWROQICQQKCE-RKDXNWHRSA-N	289.301	2.842	0	50	CFAA	
Cc1ccnc(SCC(=O)N[C@H](C)c2ccccc2)n1	3229392	UKIJLZYMQDRPIB-GFCCVEGCSA-N	287.388	2.755	0	50	CFAA	
O=C(O)c1cc(=O)c2cc(Cl)cc(Cl)c2[nH]1	71025568	GCDMWZNNUSRHDI-UHFFFAOYSA-N	258.060	2.533	0	50	CFAA	
Cc1nc(CC(C)C)c(C(=O)N(C)c2cnn(C)c2)s1	152906803	FTSFXYPSVAYUJS-UHFFFAOYSA-N	292.408	2.660	0	50	CFAA	
c1ccc(C2(NCCN3CCOCC3)CCCCC2)cc1	71771243	YSOSHZXESFIWAV-UHFFFAOYSA-N	288.435	2.768	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@H](C)c2ccon2)no1	72165123	PFFWMJOMTVKWOJ-SECBINFHSA-N	263.297	2.619	0	50	CFAA	
c1cc2c(cc1-c1noc(C[C@H]3CCCCO3)n1)CCO2	154819426	MSHAYTJTKJZTKP-CYBMUJFWSA-N	286.331	2.783	0	50	CFAA	
O=C(NCc1cccnc1)[C@H]1CC[C@@H](c2ccccc2)O1	367944050	KCDAZIZQIPHNFR-JKSUJKDBSA-N	282.343	2.618	0	50	CFAA	
Cc1nc(C)c(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)o1	335834810	ZBLQFIOXZXGRQO-HDJSIYSDSA-N	270.332	2.967	0	50	CFAA	
N[C@@H]1CCCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1	158530012	HWGKIKMLLYADQV-OQHXTRMZSA-N	298.308	2.668	0	50	CFAA	
O=C(CCc1ccccc1C(=O)O)N[C@H]1CC=CCC1	262209101	PLVZSVNWJAXGHP-ZDUSSCGKSA-N	273.332	2.542	0	50	CFAA	
CC[C@@H](NC(=O)CCCN1CCCCC1)c1nccs1	73859704	GUSUMNOPOJJYEK-CYBMUJFWSA-N	295.452	2.977	0	50	CFAA	
Cc1cn2c(n1)[C@@H](CNC(=O)c1ccoc1C1CC1)CCC2	239869325	CYHHQOCDTVPCJT-CYBMUJFWSA-N	299.374	2.969	0	50	CFAA	
Cc1ccccc1CC1(NC(=O)CC2CCNCC2)CC1	215368588	CLBBIJXBGAXZOK-UHFFFAOYSA-N	286.419	2.576	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)C1	237491650	SXUPTQXTIAZSII-KSZJFAHPSA-N	290.382	2.515	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)[C@@H]2C)nn1	334588284	UYEOTULBUZXBNC-HOCLYGCPSA-N	295.386	2.878	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N)cc2)C1	44135366	QUBNPUPUCMVUFI-GFCCVEGCSA-N	262.353	2.993	0	50	CFAA	
Cc1cccc2c(=O)n([C@H](C)Cc3cccnc3)cnc12	42437816	ZPCIVSKONCIVBA-CYBMUJFWSA-N	279.343	2.904	0	50	CFAA	
CC(C)[C@@H](NC(=O)C(=O)C(C)(C)C)c1ccccn1	223482573	VLZWVLQUJFUMKT-GFCCVEGCSA-N	262.353	2.510	0	50	CFAA	
CSc1nc(-c2ccc([C@H](C)N(C)C)cc2)cc(=N)[nH]1	426479807	UHCXBVKITDBLAF-JTQLQIEISA-N	288.420	2.901	0	50	CFAA	
COc1ccc(C2(NC(=O)c3cn(C)cn3)CCCC2)cc1	178718523	SLLRNMIXIDHMPN-UHFFFAOYSA-N	299.374	2.628	0	50	CFAA	
COCC[C@]1(O)CCN(Cc2ccc(Cl)cc2)C[C@H]1C	91593138	VWJCJUYTQCSHAL-CZUORRHYSA-N	297.826	2.949	0	50	CFAA	
Cc1nc(C)c(C)c(N(C)CC[C@H](C)N2CCCC2)n1	95369729	APQUGBJJEATAJA-LBPRGKRZSA-N	276.428	2.712	0	50	CFAA	
c1cc(N2CCCC2)ccc1-c1nc([C@H]2CCOC2)no1	96166835	YKJJAVRLQSGBJE-ZDUSSCGKSA-N	285.347	2.841	0	50	CFAA	
COCCC1CCN(C(=O)c2cccn2C(C)C)CC1	243885542	AABBYZCINYECSB-UHFFFAOYSA-N	278.396	2.958	0	50	CFAA	
CCCC[C@@H](C)C(=O)N[C@H](CC(N)=O)c1ccccc1	293943746	HESOVSAIJAXKGA-TZMCWYRMSA-N	276.380	2.546	0	50	CFAA	
NC[C@H]1CC[C@H](c2c(C(N)=O)sc3ncccc32)CC1	245224440	WOWGXXNANQWGIH-MGCOHNPYSA-N	289.404	2.628	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)C[C@H]1CC[C@@H](N)CC1	244831572	UGJSHBVSLXRHGJ-IJEWVQPXSA-N	261.413	2.982	0	50	CFAA	
CCC[C@@H](CNC(=O)c1sccc1Cl)N(C)C	534574518	BVMYREIBDYAVPT-VIFPVBQESA-N	274.817	2.862	0	50	CFAA	
C[C@@]1(CNC(=O)OCc2ccccc2)CCCNCC1	261508488	TWBGIUOWKLGALC-MRXNPFEDSA-N	276.380	2.693	0	50	CFAA	
c1cc(-c2nc(CCNC3CCOCC3)cs2)ccn1	534651205	FPEWEEWAPGLLFG-UHFFFAOYSA-N	289.404	2.516	0	50	CFAA	
CN(Cc1ncccn1)C(=O)C1(C2CCCCC2)CC1	1548766566	UYQBURLMTZQEFK-UHFFFAOYSA-N	273.380	2.796	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1cc(-c2ccccc2)[nH]n1	1453026140	ALLNDXBSCLICFO-UHFFFAOYSA-N	295.346	2.854	0	50	CFAA	
CC(C)N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1	76696448	BYDWEDGWCYVSAH-LBPRGKRZSA-N	256.390	2.774	0	50	CFAA	in-vitro
C=CC(=O)N1CC[C@H]2[C@H](CCCN2Cc2ccccc2)C1	408525928	QDCMTSNREPSPKI-SJORKVTESA-N	284.403	2.686	0	50	CFAA	
O=C(NC[C@@H](C(=O)O)C1CCCCC1)c1cccc(F)c1	630262741	PWJTWEHJOPIORJ-CQSZACIVSA-N	293.338	2.837	0	50	CFAA	
Fc1cnc(N2CCC[C@@H]2c2nc3c([nH]2)CCCC3)nc1	275696336	RFWPCJUKEHUJEY-CYBMUJFWSA-N	287.342	2.559	0	50	CFAA	
C[C@H]1CCCc2ccccc2[C@@H]1NC(=O)c1cnsn1	170596177	UWNNMKVTSSBWIK-IINYFYTJSA-N	287.388	2.982	0	50	CFAA	
O=C(/C=C/c1ccco1)N[C@@H]1C[C@@H](CO)c2ccccc21	170605731	GHXWAPVKCYGQSH-JOKOQDNYSA-N	283.327	2.630	0	50	CFAA	
COc1cnccc1[C@@H](C)NC(=O)c1ccsc1	189683711	QWOKGLIGELFWKM-SECBINFHSA-N	262.334	2.643	0	50	CFAA	
CC(C)(Cc1ccc(C(F)(F)F)cc1)NCCO	190678270	TXONDTWMNSXPAG-UHFFFAOYSA-N	261.287	2.608	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@H](C)N)C1)c1ccccc1F	585086652	NVMXPXCIVUVHSJ-IRTDIPEASA-N	290.382	2.815	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1Cl	317356	PDVDEKAPVFUIDZ-LLVKDONJSA-N	253.729	2.557	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)NCc2ccco2)cc1	5002358	BPEKZZCNBKJBFT-GFCCVEGCSA-N	259.305	2.672	0	50	CFAA	
Cc1cc(NC(=O)N2CCCC[C@@H]2C(C)C)nn1C	156585339	IGJMMGZWMRXTLB-GFCCVEGCSA-N	264.373	2.771	0	50	CFAA	
CCCCNC(=O)c1ccc(NC(=O)c2ccncc2)cc1	12406036	PUXSHLQRPRUIDU-UHFFFAOYSA-N	297.358	2.864	0	50	CFAA	
COc1ccc(C[C@@H](C)NN2CCCCC2)c(OC)c1	19169852	DOVBKYSUWOGNIM-CYBMUJFWSA-N	278.396	2.625	0	50	CFAA	
CCOC(=O)C1=C(N)c2ccccc2C[C@H]1C(C)C	19340681	ZGGNIJBQHUGZMV-ZDUSSCGKSA-N	259.349	2.748	0	50	CFAA	
CN(Cc1ccncn1)c1ccc(C(F)(F)F)cn1	19787320	ZQQAXYXSGWLEFI-UHFFFAOYSA-N	268.242	2.527	0	50	CFAA	
O=C(C[C@H]1Sc2ccccc2NC1=O)NC1CCCC1	80777	JEPMREZMWVMUJT-CYBMUJFWSA-N	290.388	2.548	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)n2)cc1	104188919	BRWRHUDIVGYBEO-MBJXGIAVSA-N	296.326	2.710	0	50	CFAA	
C[C@H]1CCO[C@@H]1C(=O)N(Cc1ccccn1)C(C)(C)C	225575336	QKHAYYZMFDZRNL-JSGCOSHPSA-N	276.380	2.634	0	50	CFAA	
OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1	3632772	OGCGXUGBDJGFFY-INIZCTEOSA-N	253.345	2.675	0	50	CFAA	in-vitro
CC(C)[C@@]1(O)CN(C(=O)CCc2ccsc2)C[C@@H]1C	248161750	HNDDDNQTCXQTSH-WFASDCNBSA-N	281.421	2.546	0	50	CFAA	
C1=CC[C@H](CN2CCN(Cc3ccccn3)CC2)CC1	19789966	VBURMEALUZJABO-INIZCTEOSA-N	271.408	2.556	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N(C)Cc2cc3ccccc3[nH]2)CCN1C	1875287505	MBLGLNVQFZCZKA-UKRRQHHQSA-N	299.418	2.857	0	50	CFAA	
Cc1ccc2c(c1)c([C@@H](C)NC(=O)/C=C/CN(C)C)cn2C	1875376854	LAXIGDAHKURHAA-PSKZRQQASA-N	299.418	2.782	0	50	CFAA	
CC(C)c1ccccc1CC(=O)N1CCC[C@H]1c1nc[nH]n1	1875315878	LDQNZRBZMQBUKP-HNNXBMFYSA-N	298.390	2.834	0	50	CFAA	
Cc1ccc([C@@H]2OCCC[C@@H]2CNCCC(=O)O)cc1	1776003658	CIBJQOPDNSSEPL-ZBFHGGJFSA-N	277.364	2.527	0	50	CFAA	
Fc1ccccc1N1CCN(Cc2cccnc2)CC1	55542852	HMLZCLRZWXJAMW-UHFFFAOYSA-N	271.339	2.543	0	50	CFAA	
O=C1CCOCCN1Cc1ccc(Cl)c(Cl)c1	95499971	LFTMTZGLOHRHRA-UHFFFAOYSA-N	274.147	2.742	0	50	CFAA	
O=C1C=C(NCCc2ccccc2)C2(CCCCC2)O1	52036	IPZCRVUYKCHVKH-UHFFFAOYSA-N	271.360	2.962	0	50	CFAA	
COc1cccc(C=O)c1OCCN1C[C@@H](C)C[C@@H](C)C1	4870079	YWQUOYDUMPEZAE-OKILXGFUSA-N	291.391	2.864	0	50	CFAA	
O=C(NC[C@H]1CCCCO1)c1[nH]ccc1-c1ccccc1	2325750509	NNFJRCXLMJNQPA-CQSZACIVSA-N	284.359	2.981	0	50	CFAA	
N[C@H]1CC[C@H](CCNC(=O)NC2CCCCCCC2)C1	2325752565	ZAIFVEJOHSZMEI-KGLIPLIRSA-N	281.444	2.916	0	50	CFAA	
Cc1cnc(Cl)cc1NC(=O)N=c1[nH][nH]cc1C(C)C	2325781940	FTWVXIXZRBULSV-UHFFFAOYSA-N	293.758	2.956	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)NCC[C@H]1CC2CCC1CC2	2325843117	VPUXXTGGSWOFSG-UUFIZFKYSA-N	250.386	2.910	0	50	CFAA	
O=C(CSc1nnnn1-c1ccccc1)c1ccccc1	64288	JRSLAXDKWLZOMY-UHFFFAOYSA-N	296.355	2.637	0	50	CFAA	
CCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1	154106	VEWFYSDDAXZCGM-UHFFFAOYSA-N	295.386	2.606	0	50	CFAA	
COc1ccc(OC(=O)c2ccc3nsnc3c2)cc1	204826	UOXKMFIXQJENEX-UHFFFAOYSA-N	286.312	2.919	0	50	CFAA	
Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	286765	RBJGYDGKXTYSSL-UHFFFAOYSA-N	282.752	2.723	0	50	CFAA	in-vivo
Cc1ccc(S(=O)(=O)NCC2CCCCC2)cc1	409064	DFRIFPMABQYFCQ-UHFFFAOYSA-N	267.394	2.854	0	50	CFAA	
COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)C1	512158	YOUGEKCPHGUQGN-UHFFFAOYSA-N	277.345	2.592	0	50	CFAA	
Cc1cc(C)c[n+](CCCC[n+]2cc(C)cc(C)c2)c1	2165315	CXYIKUKDGYNKIF-UHFFFAOYSA-N	270.420	2.976	0	50	CFAA	
OCc1cn(-c2ccc(F)cc2F)nc1-c1cccnc1	2544978	UYAKUHHKPVNFTJ-UHFFFAOYSA-N	287.269	2.705	0	50	CFAA	
COc1cc2c(cc1-c1cc(C)c(C)nc1O)OCO2	2356154445	WBGXLXNHOSOCDY-UHFFFAOYSA-N	273.288	2.808	0	50	CFAA	
Cc1cc(C[n+]2ccccc2)c(C)cc1C[n+]1ccccc1	3122811	RZWBINZHDFDNPJ-UHFFFAOYSA-N	290.410	2.975	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1C	6699515	PMFYFDVOEHWKAG-UHFFFAOYSA-N	293.363	2.921	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccccc2C)cc1	6726157	PDEWISWLNDXNQG-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	7307868	ODEOSNIBTKXJJQ-QMMMGPOBSA-N	297.298	2.662	0	50	CFAA	
CCOc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	9816645	LLVAXVMFGWOZBK-ZIAGYGMSSA-N	291.347	2.915	0	50	CFAA	
C[C@@H](c1ccc(Br)cc1)N1CC[C@@H](C(=O)O)C1	226444257	JQBINRDEWLEBLD-GXSJLCMTSA-N	298.180	2.917	0	50	CFAA	
C[C@H](CNC(=O)c1sccc1Cl)Oc1cccnc1	67789914	PYICHYIVDDROTN-SECBINFHSA-N	296.779	2.994	0	50	CFAA	
O[C@]1(c2ccccc2)CCN(Cc2ccccc2)C1	22216170	VTOJUZHJWUBFJD-QGZVFWFLSA-N	253.345	2.780	0	50	CFAA	
Brc1ccc2c3c(ccnc13)CCO2	113188737	NLNLIVVRQYUQHI-UHFFFAOYSA-N	250.095	2.932	0	50	CFAA	
O=C(O)c1ccc2cc(F)cc(Br)c2n1	117681606	CLFPSUQMEIZXHS-UHFFFAOYSA-N	270.057	2.835	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCC[C@@H]([C@@H](C)N)C2)c(C)c1	328596466	RTBZISGWUHSNFL-PJZFAXFVSA-N	286.419	2.902	0	50	CFAA	
FC(F)(F)c1ccc(N[C@@H]2CCc3c[nH]nc3C2)nc1	328588616	KPLASLKNHGKAFE-SNVBAGLBSA-N	282.269	2.793	0	50	CFAA	
CC(C)c1cc(-c2nc(Cc3ccccn3)no2)[nH]n1	32592933	QSMOEPWVWRGWFU-UHFFFAOYSA-N	269.308	2.569	0	50	CFAA	
Cc1ccc(-c2cc(O)c3c(c2)CNCCO3)cc1	67674253	ZERCCIGGHYFWET-UHFFFAOYSA-N	255.317	2.850	0	50	CFAA	
OCCOc1ccc(Nc2ncnc3c(F)cccc23)cc1	252501740	UIZMLLOSHTYHER-UHFFFAOYSA-N	299.305	2.884	0	50	CFAA	
C[C@@H](CCCC(C)(C)O)n1cnc2sccc2c1=O	32547788	ZUMZLOMSIGTCND-JTQLQIEISA-N	280.393	2.960	0	50	CFAA	
CN(Cc1cc[nH]n1)Cc1ccccc1OC(F)(F)F	125470069	RPPVRIRKPFAKGG-UHFFFAOYSA-N	285.269	2.940	0	50	CFAA	
CC(C)(C)CC(=O)NCCCCNC(=O)CC(C)(C)C	2773016	YMUVMGKAFBOMOW-UHFFFAOYSA-N	284.444	2.871	0	50	CFAA	
COCCC(=O)N(Cc1ccc(F)cc1)C(C)(C)C	123671608	UCASZQHSNPTRSK-UHFFFAOYSA-N	267.344	2.989	0	50	CFAA	
O=C(c1cccnc1-c1ccnc2[nH]ccc12)N1CCCC1	72428305	DHSSLYVOQMJOQJ-UHFFFAOYSA-N	292.342	2.861	0	50	CFAA	
COCc1cnc(CN[C@@H](C(C)C)C2(CO)CCC2)s1	430104341	NCESHLZXQCKFDN-AWEZNQCLSA-N	298.452	2.566	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2cc(F)ccc2F)C[C@@H]1N(C)C	219731474	QBMKKISLIRQAIY-NHYWBVRUSA-N	296.361	2.767	0	50	CFAA	
CCOC(=O)c1sc(N)c(Br)c1C	215979044	PMPBGORMHXRHRT-UHFFFAOYSA-N	264.144	2.578	0	50	CFAA	
O[C@H]1CCCC[C@@H]1Nc1cncc(Br)c1	157376803	LBICMBSFTVGBMO-QWRGUYRKSA-N	271.158	2.560	0	50	CFAA	
O=C(Cc1ccccc1F)N1CC[C@@H](Cc2ccncc2)C1	373311601	SAUYPHGEYQFEMB-HNNXBMFYSA-N	298.361	2.854	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@H](N)[C@H](C)CC)s1	236689135	YGRBXSLXVVZPQC-MWLCHTKSSA-N	284.429	2.583	0	50	CFAA	
Oc1n[nH]c([C@H]2CCCCN2Cc2cc3ccccc3o2)n1	333728794	SVDUQLDFMIIZDN-CYBMUJFWSA-N	298.346	2.984	0	50	CFAA	
Cc1nc(C)c(NC(=O)[C@H]2CCCC[C@]2(C)N)s1	262942770	IXPQDGYQYBTWBA-MFKMUULPSA-N	267.398	2.606	0	50	CFAA	
O=C(c1ccc2nc(O)[nH]c2c1)N1C[C@@H](C2CC2)[C@H]1C1CC1	333971880	WNAVVZOKRRFEDB-SWLSCSKDSA-N	297.358	2.529	0	50	CFAA	
CC(=O)OCC/C=C\CCCO[C@@H]1CCCCO1	43761501	SWLFTOXGOOFNNK-SFAKSCPVSA-N	256.342	2.819	0	50	CFAA	
CCSCCC(=O)N[C@H](CC)c1nccs1	130936907	XFUBUFAOMXKULP-SECBINFHSA-N	258.412	2.854	0	50	CFAA	
O[C@H](c1cc2n(n1)CCCN(c1ccncc1)C2)C1CCC1	223314762	FAZDWLJRCPPJEP-KRWDZBQOSA-N	298.390	2.522	0	50	CFAA	
COc1ccc(-c2noc(C(C)(C)OC)n2)cc1C	289044430	XPPKZMJDHMIHBV-UHFFFAOYSA-N	262.309	2.935	0	50	CFAA	
O=C(O)c1nsc2cc(Br)ccc12	40434556	FWQJCLJQWQXNTD-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	
CCc1cc(NCCCn2nc(C)c(C)c2C)ncn1	95357218	XIPUVNJAHDBMEX-UHFFFAOYSA-N	273.384	2.663	0	50	CFAA	
COc1cncc(C[C@H]2COc3ccccc3C2)c1	91451952	WOJYGSZIHSOJPL-CYBMUJFWSA-N	255.317	2.884	0	50	CFAA	
CCN(C(=O)[C@H](OC)c1ccccc1)c1cccnc1	182315934	DHUHPHPCHBYKKF-OAHLLOKOSA-N	270.332	2.822	0	50	CFAA	
Fc1ccc(COc2ncc(Br)cn2)cc1	255189084	NOGAPUGCWLHEPV-UHFFFAOYSA-N	283.100	2.957	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)N(C)Cc2ccc(C)o2)[nH]1	534587183	ZOUHHCCLDVINOS-NSHDSACASA-N	276.340	2.522	0	50	CFAA	
Cc1ncsc1CCc1ncnn1Cc1ccccc1	670453665	IAAQTVATMLHFMT-UHFFFAOYSA-N	284.388	2.877	0	50	CFAA	
O=C(c1ccc2nonc2c1)N1CC[C@H](c2ccccc2)C1	1328664529	GVKYJCPYBFNOFI-AWEZNQCLSA-N	293.326	2.853	0	50	CFAA	
Cn1c(NCc2ccns2)nc2cc(F)ccc21	1474301803	KTWLMNHOYADZLM-UHFFFAOYSA-N	262.313	2.781	0	50	CFAA	
Cc1cc([C@@H](NC(=O)c2cn[nH]c2)C2CC2)ccc1F	270431341	UAGBLHIZSARVNU-AWEZNQCLSA-N	273.311	2.738	0	50	CFAA	
Cc1csc(CN2CCCc3cc(C(N)=O)ccc32)n1	170084588	WHGYAPJTSWLKHP-UHFFFAOYSA-N	287.388	2.503	0	50	CFAA	
C[C@H](Cn1cccn1)OC(=O)Cc1cccc(C(F)F)c1	170618344	CRWHZQSBUXRNNE-LLVKDONJSA-N	294.301	2.995	0	50	CFAA	
CCc1ccc(C(=O)N2CCC(n3ccnc3)CC2)c(O)c1	190701165	WRUZHRYWHBEOCF-UHFFFAOYSA-N	299.374	2.628	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)N2CCCC23CCC3)cc1	906200518	HBJRHSDHGMVBRK-UHFFFAOYSA-N	284.359	2.970	0	50	CFAA	
Cc1ccnc(N[C@H]2CCN(C)C[C@H]2Cc2ccccc2)n1	1614981793	NWLQXJNDCXEURU-SJORKVTESA-N	296.418	2.760	0	50	CFAA	
Cc1conc1CNC(=O)[C@H]1C[C@@H]1C1CCCCC1	1616038827	RIIYRDKTVSZRNA-OLZOCXBDSA-N	262.353	2.816	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1	293345	CYWZBDUJRARTJZ-UHFFFAOYSA-N	260.337	2.661	0	50	CFAA	
CN1CCc2cc(-c3ccc4c(n3)CCC4)cnc21	1875248974	BJYWKALGRKOGMI-UHFFFAOYSA-N	251.333	2.625	0	50	CFAA	
COc1ccc(-c2nc(N)sc2C)c(OC)c1	304320	DBRUGROLIZNWFM-UHFFFAOYSA-N	250.323	2.718	0	50	CFAA	in-vitro
Cc1cc(NC(=O)c2ccccc2Br)no1	550406	MFCHANMAPCUMKI-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
Cc1cccc(C(=O)NCc2nccs2)c1F	124860594	BBYXYBDBKSAKRW-UHFFFAOYSA-N	250.298	2.521	0	50	CFAA	
CC(C)N1C[C@H](CN2CCCCCC2)CCC1=O	1857684351	KKCITALLBIIZMI-AWEZNQCLSA-N	252.402	2.509	0	50	CFAA	
COc1cc(C)c(CNCC[C@@H]2CCOC2)cc1C	1857712137	LPFWJJYJXOTGJF-CQSZACIVSA-N	263.381	2.828	0	50	CFAA	
O=C1CCC(=O)N1OCCCSc1ccc(Cl)cc1	5049670	QFGDJIRHEIAUAE-UHFFFAOYSA-N	299.779	2.903	0	50	CFAA	
Cc1cccc(C(=O)N2CCN(Cc3ccco3)CC2)c1	16602661	POMACVZPHQEHCI-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
CCc1ccc(OC(C)(C)C(=O)NC[C@H]2CCCO2)cc1	16603003	XXJDKEQTLFKIQV-OAHLLOKOSA-N	291.391	2.702	0	50	CFAA	
Cc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1	19364124	YBFZPYXZSPHQLJ-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
Cc1cscc1C(=O)N(C)C[C@H]1CCc2nccn2C1	328621226	HOWKABPVZQWODJ-GFCCVEGCSA-N	289.404	2.588	0	50	CFAA	
CNc1ccccc1C(=O)N[C@@H]1C[C@](C)(OC)C1(C)C	332495713	YWVTVHRGYMVFDF-CJNGLKHVSA-N	276.380	2.662	0	50	CFAA	
Cc1c[nH]nc1CN1CCC[C@H]1c1ccc2c(c1)OCO2	365653635	MMFURWFVUATLBQ-AWEZNQCLSA-N	285.347	2.784	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)NCC(C)(C)SC)cc1	266657854	LBSYTXFQVAIPNY-UHFFFAOYSA-N	292.404	2.683	0	50	CFAA	
C[C@H](C(=O)O)N(Cc1cccc2nsnc12)C1CCC1	851708323	UJFXHDSUSTTXRI-SECBINFHSA-N	291.376	2.519	0	50	CFAA	
CCC(=O)NC1CCN(Cc2ccc(F)c(Cl)c2)CC1	952990698	OWZADDMUMIEAPF-UHFFFAOYSA-N	298.789	2.970	0	50	CFAA	
COCc1cc(Cn2c(=O)sc3c(C)cccc32)no1	1875280942	HQKFVGLZTKGZQL-UHFFFAOYSA-N	290.344	2.554	0	50	CFAA	
O=c1c2ccc(Cl)cc2cnn1-c1ccc2[nH]ncc2c1	1875349779	MJFYXJAQDDUXON-UHFFFAOYSA-N	296.717	2.915	0	50	CFAA	
COc1cc(-c2ccc(F)cc2NC(C)=O)ccn1	1875340328	VVVUZHWMLMAAMS-UHFFFAOYSA-N	260.268	2.855	0	50	CFAA	
CCc1sc(C(=O)N2CCC[C@@]3(CCNC3)C2)cc1C	289160131	GXVJSBUTQLQBDU-INIZCTEOSA-N	292.448	2.835	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc3c(c2)CCCC3)CCC1=O	186564246	VBJUGQSPZQZTQN-LBPRGKRZSA-N	271.360	2.617	0	50	CFAA	
CCCCN(C(=O)[C@H]1CCN1)C1CCCCCC1	952990792	ZEMQHHJEKBUIEH-CQSZACIVSA-N	252.402	2.700	0	50	CFAA	
COc1ccc(OCc2ccc(C(=O)O)cc2)cc1	238792	MTYNMUPSWAZQDC-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	
FC1(F)CCCC[C@@H]1CN1CCO[C@@H](c2cc[nH]n2)C1	2325771924	CBFRMIUITVPZBV-DGCLKSJQSA-N	285.338	2.609	0	50	CFAA	
CC[C@@](C)(NC(=O)c1ccnc(C)n1)c1nc(C)cs1	151084855	LGUSAIOANQFPMC-CQSZACIVSA-N	290.392	2.605	0	50	CFAA	
O=C(c1cccs1)N1CCN(c2ccccc2)CC1	37555	KQWGPSMRQIVUMW-UHFFFAOYSA-N	272.373	2.711	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1ccoc1C	184264	AEPPYNMMJCRZLG-UHFFFAOYSA-N	265.290	2.688	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2cccs2)C1	239713	WKVNJYXAQPCQQT-ZDUSSCGKSA-N	280.437	2.829	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)Nc1nccs1	437796	FHDOBWGTTQAZMY-LLVKDONJSA-N	262.334	2.939	0	50	CFAA	
O=C(NC(=S)Nc1cccnc1)c1ccccc1Cl	451333	TZFZOOZXJUKPBB-UHFFFAOYSA-N	291.763	2.862	0	50	CFAA	
C[C@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)nnn2C	619276	LBTDPRQVAPEDGK-NSHDSACASA-N	292.342	2.560	0	50	CFAA	
Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)C3CC=CC3)C1)CC2	2356146564	LPDMLGUAXQXMIV-SFHVURJKSA-N	297.402	2.558	0	50	CFAA	
COc1ccc(Br)cc1C(=O)NC(C)(C)C	4869834	LNRUNZAWJLPLFB-UHFFFAOYSA-N	286.169	2.986	0	50	CFAA	
O=C(O)c1ccc(-n2nncc2-c2ccccc2)cc1	6550196	IRPPVPLKGSBRRT-UHFFFAOYSA-N	265.272	2.633	0	50	CFAA	
Fc1ccc2nc(CNC[C@H]3CCCNC3)sc2c1	414862446	XRKMORGEAMLBOX-JTQLQIEISA-N	279.384	2.525	0	50	CFAA	
C[C@@H](c1ccc2ccccc2c1)N(C)CCS(C)(=O)=O	53642320	JFNQVHPACQSCJJ-ZDUSSCGKSA-N	291.416	2.877	0	50	CFAA	
Nc1ccc(Br)cc1OC(F)(F)F	167267	QVILSWLYJYMGRN-UHFFFAOYSA-N	256.021	2.930	0	50	CFAA	biogenic,in-vitro
CCOc1ccc(CNC(=O)[C@@H](C)OCC)cc1Cl	252496079	PEVMLTHTDMVKCS-SNVBAGLBSA-N	285.771	2.780	0	50	CFAA	
COc1ccc(-c2csc(CN(C)C)n2)c(OC)c1	252569101	VZOMVQJOGWCQKB-UHFFFAOYSA-N	278.377	2.889	0	50	CFAA	
CCOc1ccccc1-c1nccn1CCn1cccn1	71746420	LAIHNRAXEBTRHI-UHFFFAOYSA-N	282.347	2.846	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)N1CC(c2ccccn2)C1	72149911	YAFQKTMSXNXAGN-KRWDZBQOSA-N	296.370	2.865	0	50	CFAA	
Cc1ccc(N2CCN(c3cnccn3)[C@H](C)C2)cc1	77378299	JQTZFEILIFAIAZ-CQSZACIVSA-N	268.364	2.500	0	50	CFAA	
CC[C@@H](C)n1[nH]c(=NC(=O)c2cncc(C)c2)cc1C	330680716	FRLBJBYPLQGHKY-LLVKDONJSA-N	272.352	2.540	0	50	CFAA	
CN(Cc1cccc(Cn2cccn2)c1)C[C@@H]1CCCCO1	215837950	AUNWCZOBLPYJPI-SFHVURJKSA-N	299.418	2.932	0	50	CFAA	
CCOc1cccc(NC(=O)Nc2cccnn2)c1	156191059	XRRLCMFMVDCNKP-UHFFFAOYSA-N	258.281	2.519	0	50	CFAA	
CN(OCc1ccccc1)C(=O)c1cccnc1S	156322649	QPVZTSKLGIGJKV-UHFFFAOYSA-N	274.345	2.574	0	50	CFAA	
CC(=O)N1CCC[C@H](CNC2C3CC4CC(C3)CC2C4)C1	336080617	GCIJPIBUOZLCMX-RGYNNNPXSA-N	290.451	2.659	0	50	CFAA	
CN(Cc1ccoc1)C(=O)[C@@H]1CCc2ccccc2O1	336280193	PICFEYMUZSPXTE-HNNXBMFYSA-N	271.316	2.632	0	50	CFAA	
CSCCC(=O)N1CCCN(c2ccccc2C)CC1	82087456	PKDIWWMZPNMASU-UHFFFAOYSA-N	292.448	2.787	0	50	CFAA	
CN(C)CCC1CCN(C(=O)N[C@H]2CCCC2(C)C)CC1	174985576	QOZNUVONWFANIW-HNNXBMFYSA-N	295.471	2.938	0	50	CFAA	
O=C(Nc1cc(Br)ccn1)OCC(F)(F)F	328171426	KRFLPIGISISMID-UHFFFAOYSA-N	299.046	2.955	0	50	CFAA	
COC(=O)c1cc2ncccc2cc1Br	228898400	CWIWTNQHJXBXTP-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
O=C(NCCC[C@@H]1CCOC1)c1ccc2c(c1)CCCO2	426690722	RKNDLNKYLLULQP-CYBMUJFWSA-N	289.375	2.558	0	50	CFAA	
COc1cc(C(=O)N2CC[C@@H](n3cc(C)cn3)C2)ccc1C	290764220	QSTQRZZZVHVRCR-OAHLLOKOSA-N	299.374	2.596	0	50	CFAA	
COC(=O)c1cc(Br)ncc1C(F)(F)F	238341583	IVJKZUISAVIIPT-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
CCN1CCN(c2ccc(Br)cc2)CC1	95915750	CLEVZBPYLTYZHC-UHFFFAOYSA-N	269.186	2.591	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)Cc1ccc(-c2cc[nH]n2)o1	97522163	DNYYHRAJWWCATQ-LBPRGKRZSA-N	297.362	2.523	0	50	CFAA	
COCCCCCc1ncnn1-c1ccc(F)cc1F	91535239	JQUTXQCRDVASDN-UHFFFAOYSA-N	281.306	2.905	0	50	CFAA	
Cc1cc(C(=O)N[C@H](CC(C)C)c2ncnn2C)cs1	534667305	PDTBVPHYBDVEPA-GFCCVEGCSA-N	292.408	2.702	0	50	CFAA	
CC1(CNC(=O)c2c[nH]c(-c3ccccc3)n2)CCOCC1	267816414	PHWGSFKVZSMWPA-UHFFFAOYSA-N	299.374	2.623	0	50	CFAA	
CCc1ccccc1OC1CN(Cc2nnc(C)s2)C1	299774988	JIOQLTJPTRRKEP-UHFFFAOYSA-N	289.404	2.672	0	50	CFAA	
CCc1nc(C)sc1C(=O)N[C@@H](CC)c1nc(C)no1	299780580	SRUPDZURXZPRBR-JTQLQIEISA-N	294.380	2.586	0	50	CFAA	
CC[C@@H](C(=O)NCCc1ccccc1Cl)N(C)CC	822555060	AYOQIGLSDONSQT-AWEZNQCLSA-N	282.815	2.729	0	50	CFAA	
c1ccc2c(c1)CC(n1ncnc1CCc1ccncc1)C2	670450774	OXYZGRGBIJSNAJ-UHFFFAOYSA-N	290.370	2.798	0	50	CFAA	
Cn1ccnc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1	952971938	YSCXOSFIQKFHGL-AWEZNQCLSA-N	287.338	2.927	0	50	CFAA	
C[C@@H]1OCC[C@@H]1[S@@](=O)Cc1ccccc1Cl	170053005	ZCKOZAAAIUADFY-HCYDYPBKSA-N	258.770	2.766	0	50	CFAA	
C[C@@H]1CCNC[C@@H]1NC(=O)c1cc2cc(F)ccc2s1	186690909	VUFOGACDOZQUEG-SKDRFNHKSA-N	292.379	2.768	0	50	CFAA	
Cc1ccc(N[C@@H](C)c2ccc3c(c2)OCO3)cc1C(N)=O	170592731	VSTMFAKZILBQJN-NSHDSACASA-N	298.342	2.996	0	50	CFAA	
CC(=O)[C@@H](C)SC/C=C/CS[C@H](C)C(C)=O	170652026	HAWMKPUKWGXQJD-IEVRTODYSA-N	260.424	2.964	0	50	CFAA	
O=C(C1CC=CC1)N(c1ccccc1)[C@@H]1CCOC1	170612123	RYVDHECWLIQPOX-OAHLLOKOSA-N	257.333	2.775	0	50	CFAA	
CC(C)CC[C@@H](N)C(=O)Nc1cnc2ccccc2c1	638061048	XQOIBTFCPDZVRU-CQSZACIVSA-N	271.364	2.937	0	50	CFAA	
CC[C@@H](Nc1cccc([C@@H](C)OC)c1)C(=O)OC	192844518	ZEQBWQVMWOMEFI-ZWNOBZJWSA-N	251.326	2.758	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N[C@@H]2COCC2(C)C)cc1	654121070	YRYJABKLQPIUIZ-CQSZACIVSA-N	277.364	2.629	0	50	CFAA	
Cc1ccccc1[C@@H](O)CNC(=O)Nc1ccccc1	196759215	IEMYOHSLOYTEKZ-HNNXBMFYSA-N	270.332	2.850	0	50	CFAA	
C[C@](O)(CNCc1cncc2ccccc12)c1ccco1	772920124	BUTJNGRPSPFCFA-KRWDZBQOSA-N	282.343	2.825	0	50	CFAA	
CCCc1ccc(C(=O)N2CCN(CCC)CC2)cc1	16580077	MEJRXNKSJGTZGC-UHFFFAOYSA-N	274.408	2.807	0	50	CFAA	
CCc1sc(NC2CCN(CCCOC)CC2)nc1C	1615569654	GMKXKROTNBISLB-UHFFFAOYSA-N	297.468	2.927	0	50	CFAA	
FC(F)(F)C1(CN2CCC(n3cccn3)CC2)CC1	1615588182	YJQWPKSIDYIKMT-UHFFFAOYSA-N	273.302	2.863	0	50	CFAA	
Cc1cnc(NCc2ccc3c(c2)CCCO3)nc1N(C)C	1704337471	SJUVYBSKZGKOIP-UHFFFAOYSA-N	298.390	2.788	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)CCCCc1cccnc1)C2	1772805611	QNCDJPUSFHILKY-GDBMZVCRSA-N	258.365	2.663	0	50	CFAA	
CC(C)N1C[C@H](CN(C)Cc2ccc(F)cc2)CCC1=O	1772808518	SKJGBDYFANUFKO-HNNXBMFYSA-N	292.398	2.905	0	50	CFAA	
CC(C)[C@H](Oc1ccccc1Br)C(=O)O	11950002	DDJXREVQQNJVGW-JTQLQIEISA-N	273.126	2.937	0	50	CFAA	
Cc1cc(C(=O)NCCc2cccc(Cl)c2)no1	13327709	HLENSAPVIWOGOQ-UHFFFAOYSA-N	264.712	2.609	0	50	CFAA	
Cc1cnnn1-c1ccc(C(=O)Nc2ccccc2)cc1	13723874	DGBTYHSNTKTKHY-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@H](C)N2CCC[C@@H](C)C2)cc1	13838786	JBXDCVZZZNLFSO-CABCVRRESA-N	295.448	2.889	0	50	CFAA	
CC(C)(C)OC(=O)NCC1(C(=O)O)CCCCC1	14632718	GMSHYZKSGLWHSC-UHFFFAOYSA-N	257.330	2.546	0	50	CFAA	
CSc1ccc(/C=C2\[C@@H](O)C3CCN2CC3)cc1	16447488	IKWSMIGWZGHVKY-IPJDOKCGSA-N	261.390	2.836	0	50	CFAA	
O=c1cc(O)c2sc3nc4c(cc3c2[nH]1)CCCC4	18142703	XMIQSMWCALPNGM-UHFFFAOYSA-N	272.329	2.722	0	50	CFAA	
Cc1nc(C)c(-c2nc3c([nH]2)c(C(C)(C)C)nn3C)nc1C	19229274	SHVXXNUSRQVRAO-UHFFFAOYSA-N	298.394	2.976	0	50	CFAA	
CCCCc1ccc(-c2nccn2[C@H]2CN[C@H](CO)C2)cc1	1857731025	IAXYRYIQIYEOGA-DLBZAZTESA-N	299.418	2.788	0	50	CFAA	
CC(C)N1[C@H]2CC[C@@H]1CCN(C(=O)N[C@@H](C)CC1CC1)C2	230140014	AKUJRRWQNRCOKQ-IMJJTQAJSA-N	293.455	2.832	0	50	CFAA	
CSc1ncc(C(=O)O)c(NCC2CCCCC2)n1	35287580	BQFVQPWTFLTXKO-UHFFFAOYSA-N	281.381	2.889	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)[C@@H](c1nc([C@H]2CCCO2)no1)C1CC1	952847857	ORNXLRHCOOHUSA-GHMZBOCLSA-N	294.351	2.756	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)cn1	1875380904	DLNBRCKIGQPHII-VBKZILBWSA-N	297.358	2.742	0	50	CFAA	
CC(C)(C)SCC(=O)Nc1cccc2ccnn12	1775997801	MTOXJABXQWYKQN-UHFFFAOYSA-N	263.366	2.805	0	50	CFAA	
c1ccc(NCCc2nncn2-c2ccccc2)cc1	54526729	NLWZBYWPVQMNRD-UHFFFAOYSA-N	264.332	2.922	0	50	CFAA	
NC(=O)N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21	188847	UJQIICYQJSLJPC-NSHDSACASA-N	263.728	2.867	0	50	CFAA	
COc1ccc(OC)c(NC(=O)NC(C)(C)C)c1	400441	QSFAPGWBCOZYTD-UHFFFAOYSA-N	252.314	2.624	0	50	CFAA	
O=C(NC(=S)Nc1ccccn1)c1ccc(Cl)cc1	452327	MNVLJCAXMGTPIU-UHFFFAOYSA-N	291.763	2.862	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)c1ccc2c(c1)OCO2	467494	FAXKYUNYSFPKRJ-UHFFFAOYSA-N	298.298	2.626	0	50	CFAA	
Cc1ccc(CNC(=O)CSc2nccc(C)n2)cc1	620680	WVOVFSRRLRPDQU-UHFFFAOYSA-N	287.388	2.502	0	50	CFAA	
COc1ccc(C(=O)N[C@H](CC(=O)O)c2ccccc2)cc1	1193707	KQNYGEVMQQEVLC-OAHLLOKOSA-N	299.326	2.641	0	50	CFAA	
Cn1nc(-c2ccccc2)cc1NC(=O)c1ccncc1F	2356164856	JJXDAZLSWSODGO-UHFFFAOYSA-N	296.305	2.874	0	50	CFAA	
Cc1ccccc1CN1CCC[C@@H](C(=O)N2CCCC2)C1	4745145	MMRYDGYIJPUMII-QGZVFWFLSA-N	286.419	2.829	0	50	CFAA	
C[C@H](Nc1ncnc2oncc12)[C@@H]1C[C@H]2CC[C@H]1C2	225502961	ZXIBNOUNESLHKJ-NAKRPEOUSA-N	258.325	2.854	0	50	CFAA	
CC(=O)c1cccc(-c2ncc(C)c(N(C)C)n2)c1	102533781	YXHGIZIULPQMOZ-UHFFFAOYSA-N	255.321	2.721	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCCN1CCOCC1	20118092	HHOISOKLISQTPL-CQSZACIVSA-N	263.381	2.911	0	50	CFAA	
COc1cccc(OCCCCN2C[C@@H](C)O[C@H](C)C2)c1	20167290	ZSGDBSFUHNUNLB-HUUCEWRRSA-N	293.407	2.963	0	50	CFAA	
CC(C)c1ocnc1C(=O)Nc1cnc2n1CCCC2	67804275	QIMAFVJENVKLTO-UHFFFAOYSA-N	274.324	2.583	0	50	CFAA	
CONC(=O)c1ccc(Sc2ccccc2Cl)nn1	155329415	NMQMWOYJHVFZED-UHFFFAOYSA-N	295.751	2.572	0	50	CFAA	
CC[C@]1(C(=O)Nc2cnn(CCC(C)C)c2C)CCCN1	423827436	NVSAHILHOGBUGG-MRXNPFEDSA-N	292.427	2.708	0	50	CFAA	
Cc1cc(C)cc(N2CCN(Cc3cccnc3)CC2=O)c1	72152040	PLPAHUWEQFECMX-UHFFFAOYSA-N	295.386	2.547	0	50	CFAA	
c1cncc(-c2n[nH]cc2CNc2ccc3[nH]ncc3c2)c1	124583341	MRHVYDDSOLCCCA-UHFFFAOYSA-N	290.330	2.960	0	50	CFAA	
N[C@@H](c1nc(C2CCCCC2)no1)C1CCOCC1	433874574	XTHIBMBHJCECFS-GFCCVEGCSA-N	265.357	2.544	0	50	CFAA	
C[C@H]1CCCN(C[C@H]2CCS(=O)(=O)C2)c2ccccc21	253430926	GFLJSIWQZGYISF-UONOGXRCSA-N	293.432	2.825	0	50	CFAA	
CCc1cc([C@@H]2CCCN2C(=O)N[C@H](C)CC)on1	35511499	RQSYQNHKZKFIKD-PWSUYJOCSA-N	265.357	2.882	0	50	CFAA	
Cc1cc(C)c(C(=O)N(C)[C@H]2CCCc3c2cnn3C)o1	155152548	FXLQPGZKTMYNEL-ZDUSSCGKSA-N	287.363	2.780	0	50	CFAA	
Cc1cnc(C)c(N2CC[C@@H](c3ccccc3)[C@@H](CO)C2)n1	376261003	VNQYZMCOGSHHDV-SJORKVTESA-N	297.402	2.696	0	50	CFAA	
COc1ccccc1OC1CN(c2nc(C)cs2)C1	77523676	IKJDLRNZEDZIIQ-UHFFFAOYSA-N	276.361	2.728	0	50	CFAA	
CCc1ncc(CNC(=O)NC2(C)CCCCC2)o1	334073689	IYCSPBHUUKWCPP-UHFFFAOYSA-N	265.357	2.759	0	50	CFAA	
COc1cccc(Cn2c(=O)oc3cc(Cl)ccc32)n1	172319251	SNVAWVZGPQIBHN-UHFFFAOYSA-N	290.706	2.700	0	50	CFAA	
O=C(c1cscn1)N1CC[C@H](c2ccccc2F)C1	334479375	SBKCEIHYJNGGST-JTQLQIEISA-N	276.336	2.912	0	50	CFAA	
O=C1NC(=O)[C@H](c2cc(Cl)c(Cl)cc2Cl)N1	44124603	NYUIUXPGGISVMB-ZETCQYMHSA-N	279.510	2.527	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N[C@H](C)c1cn[nH]c1	285920488	ZTNPSLODXPUYBL-SECBINFHSA-N	261.325	2.926	0	50	CFAA	
Cc1cc(C(N)=O)ccc1NC(=O)c1ccc(Cl)cc1	47993541	PYQWVSWLYQETQC-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ccn2)CC1	95775785	PROPFBXURCWWDT-UHFFFAOYSA-N	297.786	2.792	0	50	CFAA	
NC(=O)c1c(F)cccc1C[C@H]1COc2ccccc2C1	92004504	AWTGIGKKAPMABM-NSHDSACASA-N	285.318	2.718	0	50	CFAA	
Cc1cc(C)c2nc(Nc3nc(C)cc(=O)[nH]3)nc(C)c2c1	95883201	CHVMLVXUCBFGOM-UHFFFAOYSA-N	295.346	2.690	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)c1ncccn1	92062157	OHAGLFMOLBMHBG-UHFFFAOYSA-N	265.320	2.503	0	50	CFAA	
Cc1cccc(C(=O)N2CCC3(CC2)OCCCO3)c1C	294243712	SEKRWVNFYRHSJI-UHFFFAOYSA-N	289.375	2.673	0	50	CFAA	
O=C(O)C1[C@H]2CC3C[C@H]1CC(Br)(C3)C2	139281839	LYDZMAYVXWVORS-JSPMKAMFSA-N	259.143	2.661	0	50	CFAA	
c1ccc2c(c1)SC[C@@H]2c1nnc([C@H]2CCOC2)o1	299743693	OUFCBSAWUBXRDK-ONGXEEELSA-N	274.345	2.811	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1[C@H](C)N	299742288	AYXQTVPRYRVEGB-QSPRXWTASA-N	286.419	2.827	0	50	CFAA	
CCCCOc1ccc(C)cc1-c1cc(O)nc(=N)[nH]1	534663327	JSEGRVXNOACTLO-UHFFFAOYSA-N	273.336	2.749	0	50	CFAA	
Cc1cc(C)n(CC(=O)c2ccc(F)c(F)c2)n1	187666	FKKZAYWJOMXTCL-UHFFFAOYSA-N	250.248	2.661	0	50	CFAA	
CCCCNC(=O)NC[C@]1(N)C[C@@H](C)CC(C)(C)C1	725255232	WVVHYQDVTBQJFE-WFASDCNBSA-N	269.433	2.629	0	50	CFAA	
COCC[C@@H]1CCCN(CC(C)(C)CN2CCCC2)C1	824384148	PXWHLNSYBMQWAK-INIZCTEOSA-N	282.472	2.857	0	50	CFAA	
CCc1nc(CNC2CSCCSC2)cs1	584885675	BMGPTUSOGXEWDL-UHFFFAOYSA-N	274.480	2.644	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)CCc1ccc2c(c1)OCO2	822699245	IUCPBNUCDPDSMB-CYBMUJFWSA-N	273.332	2.525	0	50	CFAA	
CCN1CCCC[C@H]1CNc1nc(C)c2c(n1)CCCC2	952869237	GQPMLYIFZDFJEK-AWEZNQCLSA-N	288.439	2.950	0	50	CFAA	
O=c1[nH]ncc(N2CCC(c3ccsc3)CC2)c1Cl	274968720	HYRZXKICQAURGO-UHFFFAOYSA-N	295.795	2.869	0	50	CFAA	
CC/C=C/COC(=O)c1ccc(-c2ncn[nH]2)cc1	170617278	DVKWIZPIUCTBST-ONEGZZNKSA-N	257.293	2.595	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)c1c[nH]c2cccnc12	548745460	CUJHJPZDFDFAGT-UHFFFAOYSA-N	282.303	2.989	0	50	CFAA	
CN(C)c1ccncc1CNC[C@H]1CCO[C@@H]1C(C)(C)C	189233678	BSGTYAJVMDINMK-CJNGLKHVSA-N	291.439	2.688	0	50	CFAA	
CCN=c1ccc(-c2ccc3sc(C)nc3c2)n[nH]1	1875248598	ZTZQKNAYRMOEPT-UHFFFAOYSA-N	270.361	2.915	0	50	CFAA	
CCOC(=O)c1cc(-c2c(F)cccc2F)n(C)n1	113254126	PUWBXNQNPHVRJT-UHFFFAOYSA-N	266.247	2.542	0	50	CFAA	
CCCCc1nc(CN2C[C@H]3C[C@@H](O)C[C@H]3C2)c(Cl)[nH]1	1800408402	DUSPCJBEQZFCIF-ZSBIGDGJSA-N	297.830	2.608	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1ccc(SC(F)(F)F)o1	585089266	ABEQREBSQPFTFT-ZETCQYMHSA-N	295.282	2.800	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1ccc3nccnc3c1)C2	1772817405	CZXDWSONPQXDGJ-MLGOLLRUSA-N	267.332	2.502	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)c2ccc(F)c(C)c2)cc1	12291795	PMCFTBJKJQHTNE-UHFFFAOYSA-N	293.363	2.921	0	50	CFAA	
O=C(NCc1ccccc1)c1cn(C2CCCCC2)nn1	12022116	UQZKXDRDSJOULX-UHFFFAOYSA-N	284.363	2.713	0	50	CFAA	
Cc1c(C(=O)NC2CCN(C)CC2)oc2ccccc12	16580456	OYVYWVCICRZFTR-UHFFFAOYSA-N	272.348	2.565	0	50	CFAA	
CC1CCN(C(=O)COc2ccc(F)cc2F)CC1	16606045	GNACWFUMGJBQPU-UHFFFAOYSA-N	269.291	2.602	0	50	CFAA	
Cc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)oc2ccccc12	17994247	QIKBEDMTOIIEMJ-PHIMTYICSA-N	273.332	2.991	0	50	CFAA	
Cc1[nH]c(-c2ccccc2)nc1CN1CCN(C(C)C)CC1	19884285	NXCRNSQXHNYECF-UHFFFAOYSA-N	298.434	2.911	0	50	CFAA	
C[Si](C)(c1cccc(Cl)c1)c1ccccc1CO	169745193	KTPRMXFXFPMIQJ-UHFFFAOYSA-N	276.839	2.655	0	50	CFAA	
CN(C)Cc1cccc(-c2nccn2C2CCOCC2)c1	1857698045	UCKATYZBYQHFLV-UHFFFAOYSA-N	285.391	2.963	0	50	CFAA	
CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cnsc1	1857677970	HGHRLVRCWFFZMJ-GZBFAFLISA-N	294.420	2.839	0	50	CFAA	
Cn1nc(CNC(=O)C2CC=CC2)c2c(Cl)cccc21	1857685443	JQTCHQXIYVFXQJ-UHFFFAOYSA-N	289.766	2.809	0	50	CFAA	
CCc1ccncc1NC(=O)C[C@H]1CC(C)(C)CO1	911901132	DIHLEZJASRJRKG-LBPRGKRZSA-N	262.353	2.788	0	50	CFAA	
O=C(O)Cc1cccc(-c2cnc3ccc(F)cn23)c1	1875245101	KDAXAJMZAYAPFI-UHFFFAOYSA-N	270.263	2.768	0	50	CFAA	
CC[C@H](C)NC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O	225455985	FQDGSECUTICYFS-NSHDSACASA-N	284.359	2.879	0	50	CFAA	
C[C@H](CCc1cccc(F)c1)N[C@H](C)C[S@](C)=O	1875259510	XUCXMOVOVNIBJF-FMTVUPSXSA-N	271.401	2.503	0	50	CFAA	
COc1ccc(-c2ccncc2)cc1NC(=O)C[C@@H](C)CN	1875315569	ZOOXYXTZAJKQQZ-GFCCVEGCSA-N	299.374	2.681	0	50	CFAA	
O=C1COCc2c(cccc2-c2ccc3c(c2)COC3)N1	1875324891	MYZQMOVULMJTFO-UHFFFAOYSA-N	281.311	2.853	0	50	CFAA	
C/C(=C(/F)C(=O)NCCCc1ccccn1)C1CC1	1775987983	FJEURKVMZAFOHN-KAMYIIQDSA-N	262.328	2.784	0	50	CFAA	
N[C@@H](C[C@H]1C=Nc2ccccc21)C(=O)OCc1ccccc1	1775953954	UEWYASHQHHTIFA-HOCLYGCPSA-N	294.354	2.947	0	50	CFAA	
O[C@H]1CN(CC2CCC(C(F)(F)F)CC2)CC12CC2	334447782	NDEWTUUODSAJEK-MCIGGMRASA-N	277.330	2.812	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1ccc(C2CCC2)cn1	2325798339	OVPSAXQXFLZWBF-CQSZACIVSA-N	262.353	2.644	0	50	CFAA	
C[C@]1(C(=O)Nc2cccc(CC(F)F)c2)CCCN1	2325799013	NXCANZGFVZTRRC-CQSZACIVSA-N	268.307	2.575	0	50	CFAA	
c1ccc2c(c1)CN(c1ccnc(NCc3ccon3)n1)C2	2325874624	UWQBPBXGRALVDB-UHFFFAOYSA-N	293.330	2.597	0	50	CFAA	
Cc1cccc(OCC(=O)NCc2ccco2)c1C	122246	VGZCNEMMOTXXLV-UHFFFAOYSA-N	259.305	2.592	0	50	CFAA	
OCc1nc2ccccc2n1CCOc1ccccc1	179698	BYQUBYKTHJNSIM-UHFFFAOYSA-N	268.316	2.608	0	50	CFAA	
Nc1nc2ccccc2n1CCOc1ccccc1	233366	LNZRCKYWSUBHGZ-UHFFFAOYSA-N	253.305	2.698	0	50	CFAA	
O=C(O)c1cc(Br)ccc1Br	403363	SQQKOTVDGCJJKI-UHFFFAOYSA-N	279.915	2.910	0	50	CFAA	
O=C1CC(Nc2ccccc2)=NN1c1ccccc1	481126	BYHCBLSQLHOONI-UHFFFAOYSA-N	251.289	2.849	0	50	CFAA	
CCC(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1	884370	CIZLWGMURPBGJN-UHFFFAOYSA-N	284.294	2.908	0	50	CFAA	
COC(=O)c1ccc2nc(-c3ccc(F)cc3)cn2c1	1399525	MWFWBKQHKHGHCZ-UHFFFAOYSA-N	270.263	2.927	0	50	CFAA	
CCOC(=O)C(CC)(CCC(C)C)C(=O)OCC	1648201	BSPKCYBRFKQSDQ-UHFFFAOYSA-N	258.358	2.945	0	50	CFAA	
O=C(COc1ccc(C(=O)O)cc1)Nc1ccc(F)cc1	2865935	PMMRXBGHVCUWFU-UHFFFAOYSA-N	289.262	2.541	0	50	CFAA	
O=C1CN(C(=O)CSc2ccccc2)c2ccccc2N1	3604003	XFQCYWSWOPMRPP-UHFFFAOYSA-N	298.367	2.764	0	50	CFAA	
CCOC(=O)[C@@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1	4387724	NJVGLBRHZLKKAW-LLVKDONJSA-N	290.315	2.740	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccccc2N)cc1C	4615095	AHUUZNYJMRKOAM-UHFFFAOYSA-N	284.359	2.694	0	50	CFAA	
O=C(O)c1cc(O)ccc1NC(=O)C1CCCCC1	4700971	LCVDCPYAIPEESV-UHFFFAOYSA-N	263.293	2.609	0	50	CFAA	
CSc1ccccc1C(=O)Nc1ccccc1C(N)=O	4850969	MBLFIZDJFBAAKJ-UHFFFAOYSA-N	286.356	2.760	0	50	CFAA	
Nc1nnc(SCCCc2ccccc2)s1	4943321	IGXCUMJMYIDAMV-UHFFFAOYSA-N	251.380	2.845	0	50	CFAA	
CC[C@H](C)Cn1c([C@H](C)NC=O)nc2ccccc21	6700910	PLVIYYKNVOJFMV-RYUDHWBXSA-N	259.353	2.889	0	50	CFAA	
CN(C(=O)c1ccccc1)[C@]1(C)[C@H]2CC[C@@H]([C@H]2O)C1(C)C	101364936	BPZJRWIWBADIFD-OIPACUDHSA-N	287.403	2.944	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	27187069	IGPOPFXCSGWCLM-CJNLHWCBSA-N	288.387	2.580	0	50	CFAA	
CCN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1	57122052	ZOCFDPXVIYLYCH-UHFFFAOYSA-N	291.782	2.599	0	50	CFAA	
C1CCC(c2noc(CN3CC[C@@]4(CCCOC4)C3)n2)C1	341980324	COZQHPJEBKALAS-INIZCTEOSA-N	291.395	2.730	0	50	CFAA	
OCC1(c2ccccc2)CN(Cc2c(F)cccc2F)C1	414555972	XVSXDKGWUGSECF-UHFFFAOYSA-N	289.325	2.711	0	50	CFAA	
COc1ccc(-c2cc(O)n(-c3ccccn3)n2)cc1	100139161	AQTAEOLQPCGGCC-UHFFFAOYSA-N	267.288	2.649	0	50	CFAA	
C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101345140	KGIWUTPPDONXEP-MFGQWXODSA-N	267.328	2.555	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	102662725	NKIFEPSAPKQSQM-ASHKBJFXSA-N	277.339	2.898	0	50	CFAA	
C[C@H]1CN2CCC[C@H]2CN1C(=O)Nc1ccc(F)c(F)c1	247347379	OPVYHCXHJDUILO-JQWIXIFHSA-N	295.333	2.665	0	50	CFAA	
O=C(O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)nc1	20637013	FYGIISIVOCAYKS-UHFFFAOYSA-N	265.272	2.837	0	50	CFAA	
CSCC[C@H]1CC(=O)Nc2cc(O)c(C)cc21	65429946	WDXNUYMMZPFGAT-VIFPVBQESA-N	251.351	2.880	0	50	CFAA	
CCCc1nc(C)cc(N[C@H](C)Cc2cnccn2)n1	65406617	PBMSSJNHQKFXCP-LLVKDONJSA-N	271.368	2.571	0	50	CFAA	
Cc1cc(C(=O)N2CCC3(CCNCC3)CC2)ccc1F	252496869	PTFUQELAHLLLBU-UHFFFAOYSA-N	290.382	2.740	0	50	CFAA	
CCCc1nc(C)cc(N[C@@H]2c3ccccc3C[C@@H]2O)n1	65371920	SLDDPTUUNRSMPO-WMLDXEAASA-N	283.375	2.808	0	50	CFAA	
COC(=O)c1ccn(COc2ccc(Cl)c(C)c2)n1	2537031	BRKHBOJUYKOFIY-UHFFFAOYSA-N	280.711	2.668	0	50	CFAA	
C[C@H](c1ccccc1)c1nccn1CCSc1cn[nH]n1	71748409	NEELYWJHZKHURV-GFCCVEGCSA-N	299.403	2.945	0	50	CFAA	
CC(C)Oc1ccccc1CC(=O)N1CCCc2n[nH]cc21	329039569	ZXNZJNIREQARFY-UHFFFAOYSA-N	299.374	2.719	0	50	CFAA	
COc1cccc(Cl)c1C(=O)N1CCC[C@H]([C@H](C)N)C1	237265104	IQRTWWWZBWUZPL-QWRGUYRKSA-N	296.798	2.548	0	50	CFAA	
Cc1[nH]nc(CN2C[C@@H]3CCC[C@H](C3)C2)c1Cl	216035736	SDDGGHVIJVGCCY-GHMZBOCLSA-N	253.777	2.994	0	50	CFAA	
CN(C)C(=O)CC[C@H]1CCCN(c2ccc(Cl)cn2)C1	77437376	BEHRDQJPVFAMEN-GFCCVEGCSA-N	295.814	2.820	0	50	CFAA	
CC[C@H](NCC1(C)CCC1)c1cccc(S(N)(=O)=O)c1	283683548	GDTDVOULAUSEPZ-AWEZNQCLSA-N	296.436	2.565	0	50	CFAA	
O=C(NC[C@H](O)c1cccc(F)c1)c1cccc2c1CCC2	195194449	DHTGXKGFSNGTPF-KRWDZBQOSA-N	299.345	2.778	0	50	CFAA	
CCOC1CC(N(C)C(=O)c2cc3ccccn3c2)C1	290121433	GINYNVKAXWCMIN-UHFFFAOYSA-N	272.348	2.579	0	50	CFAA	
CSCCC(=O)N(C)Cc1nc2cc(Cl)ccc2[nH]1	220162824	FFMWEECNJMNGJY-UHFFFAOYSA-N	297.811	2.928	0	50	CFAA	
CCC[C@@H](C(=O)N1CCC(C)(C(=O)O)CC1)n1cccc1	426621731	NSGACCUJTDYFHJ-ZDUSSCGKSA-N	292.379	2.543	0	50	CFAA	
CCOCc1nc(-c2ccc(N3CCCC3)cc2)n(C)n1	95500908	AVIXZKWXSVENGP-UHFFFAOYSA-N	286.379	2.619	0	50	CFAA	
COCCN1C[C@H](Cc2cc(F)c(C)cc2Cl)CC1=O	244816909	SQVIUJAUSVOILE-LLVKDONJSA-N	299.773	2.825	0	50	CFAA	
C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)c2cnns2)C1	248330317	FMDYOYGCLKVZHJ-OUAUKWLOSA-N	265.382	2.579	0	50	CFAA	
CNCc1cccc(NC(=O)C[C@H]2CSCCS2)c1	296829282	BABQHWBHQNDSLL-ZDUSSCGKSA-N	296.461	2.583	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@]41[C@H]4C=C[C@@H](C4)[C@@]312	257357174	MLXNOWZZWJVSND-XLZQOLQYSA-N	296.391	2.671	0	50	CFAA	
O=C(CSCC(=O)c1ccccc1)NC1CCCC1	299553561	RCSSCTVJILDDQA-UHFFFAOYSA-N	277.389	2.661	0	50	CFAA	
CN(CCN(C)C1CCCC1)C[C@@H](O)c1ccccc1	299786579	VQTCQHDQYSMQJL-QGZVFWFLSA-N	276.424	2.526	0	50	CFAA	
Cc1nc(-c2cc[nH]c2C)n(-c2ccc3c(c2)OCCO3)n1	825292121	QFTXMCUZCOWBFB-UHFFFAOYSA-N	296.330	2.650	0	50	CFAA	
Cc1cccc2nc(CN[C@@H]3CCCSC3)cn12	584892797	OHSRDWLDZAAIRM-GFCCVEGCSA-N	261.394	2.628	0	50	CFAA	
Cc1nn(C)cc1NC(=O)c1csc2c1CCCC2	741219299	KQOGVOFWCAGPDI-UHFFFAOYSA-N	275.377	2.921	0	50	CFAA	
CC1(C)CC(C(=O)N2CCCC[C@@]23CCOC3)C1	1355162364	OMODCODRJRPJPC-HNNXBMFYSA-N	251.370	2.594	0	50	CFAA	
Cc1nc(CN(C)CCC[C@@H]2CCCO2)cs1	244858400	VKLQMXGNEVPFKK-CYBMUJFWSA-N	254.399	2.843	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cnc(C(=O)O)c(Cl)c1	1554770591	HNASBLATCWNGGM-UHFFFAOYSA-N	272.688	2.780	0	50	CFAA	
O=C(O)c1ccc2cc(Br)cnc2c1	95616304	VHZHOJLAAXVYSL-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
C[C@H]1c2ccsc2CCN1C(=O)CCOCC(F)F	276561053	BOAGGSWNPBUZTQ-VIFPVBQESA-N	289.347	2.866	0	50	CFAA	
CCN(c1cccc(O)c1)S(=O)(=O)c1cccs1	170608177	HLDDPLMCSUZJNQ-UHFFFAOYSA-N	283.374	2.669	0	50	CFAA	
Cc1ccc(CN[C@@H]2CCCc3ccccc3C2)c(=O)n1C	648561167	AFWOWUNEBCQPKQ-GOSISDBHSA-N	296.414	2.731	0	50	CFAA	
CCCn1cc(C(=O)NCCCC2CCCCC2)nn1	678001093	QRKGEIWXVDHOAU-UHFFFAOYSA-N	278.400	2.778	0	50	CFAA	
Oc1nnc(SCc2nc3ccccc3n2C(F)F)[nH]1	194632472	LPYMPRXMUOIAMZ-UHFFFAOYSA-N	297.290	2.547	0	50	CFAA	
Cc1nc(C(=O)N2CCC(=O)C[C@@H]2c2ccccc2)c(C)o1	585087651	CDQSBLFCKPPFRX-OAHLLOKOSA-N	298.342	2.838	0	50	CFAA	
Cc1ccc(CNCC2(CO)CCOCC2)cc1Cl	195448249	RUTUTFMVBXBGNH-UHFFFAOYSA-N	283.799	2.527	0	50	CFAA	
CCc1cnc(CN2c3ccccc3CC[C@H]2CCO)o1	572514248	NITPXNFWRKWIQD-AWEZNQCLSA-N	286.375	2.941	0	50	CFAA	
Cc1nnc(CN(C)Cc2ccc3ccccc3n2)o1	97578541	KUDJGWDOQUCHMJ-UHFFFAOYSA-N	268.320	2.558	0	50	CFAA	
CCOc1ccc(NC(=S)NC[C@@H]2CCCO2)cc1	858862	PHGRNSIPZYNJBS-ZDUSSCGKSA-N	280.393	2.551	0	50	CFAA	
Cc1nc(N2[C@H]3CC[C@@H]2CCN(C)C3)c2ccccc2n1	1506400439	JPNYMKOZLTUZOX-KGLIPLIRSA-N	282.391	2.611	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2cc(OC)ccn2)c1C	1529089573	DZNJFVALSXHQQR-UHFFFAOYSA-N	288.351	2.566	0	50	CFAA	
CN(CC(=O)O)Cc1cc(Cl)sc1Cl	263075852	GJZFHMQZSCBNBG-UHFFFAOYSA-N	254.138	2.571	0	50	CFAA	
CC(C)c1nc2cc(C(=O)NCCn3ccnc3)ccc2o1	12304968	HDTOEURXTNPGBB-UHFFFAOYSA-N	298.346	2.578	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)[C@H](C)Cn1cncn1	12420424	ZXEHEPFVOSVJBL-SNVBAGLBSA-N	278.743	2.515	0	50	CFAA	
C[C@@H](CCc1c[nH]c2ccccc12)N1CCC(=O)N(C)CC1	15003078	ZYEJALDSCQPJDU-AWEZNQCLSA-N	299.418	2.653	0	50	CFAA	
Cn1cc(CCc2nc(C3CCCCC3)no2)cn1	19954954	IOAOPKWPHNFADT-UHFFFAOYSA-N	260.341	2.636	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@H](N)C1CCCCC1	204707907	DSXLHXNYUSLMLW-PWSUYJOCSA-N	256.390	2.807	0	50	CFAA	
OC[C@H]1CN(c2nccc3ccc(F)cc23)CCC1(F)F	336498340	ANGLLFOUGJNBLR-LLVKDONJSA-N	296.292	2.828	0	50	CFAA	
CN1Cc2cc(-c3c[nH]c4nccc-4c3)ccc2C1=O	1240392888	PUYOIKHYPMOWOU-UHFFFAOYSA-N	263.300	2.767	0	50	CFAA	
Cc1cc(C)cc(C(=O)NCc2cnn3c2CCCC3)c1	952994102	VATHXGNTTZEGIX-UHFFFAOYSA-N	283.375	2.766	0	50	CFAA	
Cc1nsc(NC[C@H]2CCCC[C@H]2N2CCCC2)n1	952992111	ASKKBTGBHZRZIV-CHWSQXEVSA-N	280.441	2.913	0	50	CFAA	
COC[C@H](NC(=O)c1cc2cccc(C)c2[nH]1)C1CC1	1875252401	QQZRLTLFUTTXNJ-AWEZNQCLSA-N	272.348	2.631	0	50	CFAA	
Cc1ccc(F)cc1SC[C@@H](O)[C@@H]1CCCO1	1875291177	QMCRTGJBNVAUQD-NEPJUHHUSA-N	256.342	2.766	0	50	CFAA	
C[C@@]1(C(=O)NC[C@H](C(F)F)n2cccn2)C[C@H]2CC[C@H]1C2	1775994095	SSWNQZAVZKJECM-UUIJZJDISA-N	297.349	2.632	0	50	CFAA	
C[C@H](C(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F	262456734	FGPODZHDEQAYGM-MRVPVSSYSA-N	289.253	2.841	0	50	CFAA	
CC(C)(CN[C@H]1CCCC12CCCCC2)C(N)=O	313009925	JXOXNFDSVKBARR-LBPRGKRZSA-N	252.402	2.591	0	50	CFAA	
C[C@H]1CC[C@H](NC(=O)c2c(N)cccc2F)CC1	714071984	VSUJXUVNZXXKDD-MGCOHNPYSA-N	250.317	2.716	0	50	CFAA	
CC(C)(C)c1ncc(CNc2ncccc2CO)s1	871002106	LNLIWKLXAHFFNJ-UHFFFAOYSA-N	277.393	2.940	0	50	CFAA	
Cc1ccc(F)cc1-c1ccc(-c2n[nH]c(=N)[nH]2)o1	2100483726	KENURDMXESGGND-UHFFFAOYSA-N	258.256	2.592	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1O	408636	NNKXYQJYHPWISR-LLVKDONJSA-N	257.289	2.798	0	50	CFAA	
CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)O)ccc12	454958	GKIDOGLXPUDROJ-VIFPVBQESA-N	276.288	2.516	0	50	CFAA	biogenic
CCc1cc2c(NC[C@@H]3CCCO3)ncnc2s1	572920	LKFROTKIHSCCSP-VIFPVBQESA-N	263.366	2.845	0	50	CFAA	
COC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C	2391665	GJNSSYXUZHEPLP-ZDUSSCGKSA-N	293.363	2.686	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NCCc2ccccc2)cc1C	2898042	SMYCHDLIOCMJAH-UHFFFAOYSA-N	296.370	2.601	0	50	CFAA	
COCCNC(=O)CC(c1ccccc1)c1ccccc1	2933510	MKQFOPHURBYZSE-UHFFFAOYSA-N	283.371	2.971	0	50	CFAA	
O=C1C[C@H](c2ccccc2)C(=O)N1Cc1ccccc1	3630595	WQMXGDJLQATBGU-OAHLLOKOSA-N	265.312	2.729	0	50	CFAA	
O=C(NC1CCCC1)[C@@H]1CC(c2ccc(Cl)cc2)=NO1	4505025	LEXDYEDDOQRFJF-AWEZNQCLSA-N	292.766	2.892	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)CCc1ccccc1	8723016	RDVNRHCHAMEAFK-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	
Cc1c(C(=O)N2CCOCC2)n(C)c2ccc(Cl)cc12	9264130	WJJCRJXMCUYPCK-UHFFFAOYSA-N	292.766	2.613	0	50	CFAA	
O=C(O)c1cnc2c(Br)cccc2c1	58573975	QMAXUQVGYIBBKN-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
C[C@@H](CCO)n1c(C(F)(F)F)nc2cc(N)ccc21	133948911	MBPXXENMXMNZPW-ZETCQYMHSA-N	273.258	2.581	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)c2ncnc3oc(C)nc23)c1	55387373	XUJRBTVUIXLTFI-LLVKDONJSA-N	297.362	2.697	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1	57354211	BGYFVOHWJYYBER-NSHDSACASA-N	271.357	2.587	0	50	CFAA	
Cc1ccc([C@H](CNC(=O)c2cc[nH]c2C)N(C)C)cc1	175876069	VHIONLQCSOMSTN-INIZCTEOSA-N	285.391	2.664	0	50	CFAA	
C[C@@H](c1cn2ccsc2n1)N1Cc2ncccc2C1=O	65371101	IQPDESJWWFARAR-VIFPVBQESA-N	284.344	2.508	0	50	CFAA	
C[C@@]1(O)ON=C(c2ccccc2)[C@H]1c1ccccc1	22057561	LOFHVOCXHGAVHL-GDBMZVCRSA-N	253.301	2.913	0	50	CFAA	in-vitro
Cc1nc(N2CCCC2)nc(NCC[C@H]2CCOC2)c1C	65366236	ZQDJYSMVUBGWGF-AWEZNQCLSA-N	290.411	2.532	0	50	CFAA	
C[C@@H](c1ccccc1)c1nccn1CCCN1CCOCC1	67675770	COQUHJNKCXDLGY-INIZCTEOSA-N	299.418	2.757	0	50	CFAA	
O=C(O)c1cccc2c1C(=O)N(CCc1ccccc1)C2	39320192	HBUKVBROECOTSV-UHFFFAOYSA-N	281.311	2.583	0	50	CFAA	
C=Cc1cccc(-c2nccn2[C@@H](CC)C(=O)NC)c1	77375300	XGVAWMGLFXEFMQ-AWEZNQCLSA-N	269.348	2.890	0	50	CFAA	
CN1CCN(Cc2cccc(N)c2)c2ccc(F)cc21	261639323	FXSILKFOSKMHDJ-UHFFFAOYSA-N	271.339	2.864	0	50	CFAA	
Fc1cccc2c(N3CCC[C@@]4(CCNC4)C3)ccnc12	335602059	LQGUIUDOIDSFRU-KRWDZBQOSA-N	285.366	2.954	0	50	CFAA	
COC(=O)c1cncn1[C@@H]1c2ccccc2CC1(C)C	71784928	LDWLDRDKNBEKMZ-CQSZACIVSA-N	270.332	2.841	0	50	CFAA	
Cc1onc(NC(=O)CSC[C@@H]2CCCCO2)c1C	452168787	WKFHCZZTBUUXSH-NSHDSACASA-N	284.381	2.532	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N[C@@H]3CCCC[C@H]3N)cc2c1	128654942	XDQPWCOOERNMCL-NVXWUHKLSA-N	297.402	2.851	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@H]1C(=O)Nc1ccncc1Br	283426698	HASZJPIVGNOQFU-VAOFZXAKSA-N	299.168	2.596	0	50	CFAA	
CC[C@H](NC(=O)c1ccc2nc(C)cn2c1)c1ccncc1	222858372	PGUINRJSQMWGQL-HNNXBMFYSA-N	294.358	2.919	0	50	CFAA	
CN(CCSc1ccccc1)C(=O)C[C@H]1CCOC1	426582775	HNTIIWRDOCMZET-CYBMUJFWSA-N	279.405	2.664	0	50	CFAA	
NC[C@@H]1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1	178540306	SNACTQPBOMCDIV-AWEZNQCLSA-N	296.370	2.900	0	50	CFAA	
COCCCN1CCC[C@@H](c2nccn2CC2CC2)C1	82108840	QRXLQZWQGOFOMY-OAHLLOKOSA-N	277.412	2.509	0	50	CFAA	
O=[n+]1c(-c2cccc3ccccc23)cn(O)c2c1CCC2	334157304	WNXBITPZLKHWFM-UHFFFAOYSA-N	279.319	2.949	0	50	CFAA	
CC(C)Cc1cc(C(=O)N(C)C2CCSCC2)n(C)n1	91425638	HOBGXUXSKIEHBP-UHFFFAOYSA-N	295.452	2.586	0	50	CFAA	
C[C@@H](C(=O)Nc1cccnc1-c1ccccc1)n1cncn1	179365488	CBJHZHVTCPSKMN-LBPRGKRZSA-N	293.330	2.540	0	50	CFAA	
O=C(c1cnc(C2CC2)nc1)N1CC[C@@H](c2ccccc2)C1	294641026	GUMIAHPJLLBFMW-OAHLLOKOSA-N	293.370	2.984	0	50	CFAA	
COc1cc(Br)c2c(c1)CCCC2=O	238453780	DTGKGALXLOFBAY-UHFFFAOYSA-N	255.111	2.977	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)C[C@H]1CCCNC1	97743427	YEIOVYMYNLDQRR-UJAVWCLSSA-N	262.372	2.770	0	50	CFAA	
O=C(NCC[C@@H]1CCOC1)C12CC3CC(CC(C3)C1)C2	344269368	MFKZGTAFPHJDPJ-JISDDCRVSA-N	277.408	2.746	0	50	CFAA	
Cc1cnccc1CN(C)CCN1CCCC[C@H]1C	244723936	MKPSSQAEVZBFGP-OAHLLOKOSA-N	261.413	2.696	0	50	CFAA	
CC[C@H](CNC(=O)N(C)Cc1cccc(SC)c1)OC	534577205	JHNDUXXAMIZPPJ-CYBMUJFWSA-N	296.436	2.975	0	50	CFAA	
CC(C)(C)OC(=O)NC1CC2(CCC(N)CC2)C1	261506888	CCEGXOJKJCOJFW-UHFFFAOYSA-N	254.374	2.561	0	50	CFAA	
Cc1cc2c3c(c1)oc(=O)c(=O)n3C(C)(C)C[C@@H]2C	618256450	IWVVFQNGWFFUPX-VIFPVBQESA-N	259.305	2.505	0	50	CFAA	
Cc1nc2cc(NC(=O)N[C@@H]3CCOC3)ccc2s1	299763231	ZCZUQRYVJWBLMS-SNVBAGLBSA-N	277.349	2.515	0	50	CFAA	
CC[C@@H](NC(=O)Cc1c(C)n[nH]c1C)c1ccc(C)cn1	299759144	PIWKLISTLFXZLR-CQSZACIVSA-N	286.379	2.540	0	50	CFAA	
C[C@@H]1CCCC[C@@]1(CC(=O)O)NC(=O)OC(C)(C)C	686795089	VRLJNZOVSJPIMC-YGRLFVJLSA-N	271.357	2.935	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@@H](C)Cn3cccn3)CC2)c1	952987558	FHTZKPNTOZQLHE-HNNXBMFYSA-N	297.402	2.719	0	50	CFAA	
Cc1ncc(COC(=O)C[C@@H](CN)CC(C)C)s1	408525587	GGRYXBXXEXOUKY-NSHDSACASA-N	270.398	2.506	0	50	CFAA	
Cc1ncc([C@@H](C)N[C@@H]2CCOC3(CCC3)C2)c(C)n1	271434731	BODCFKZVBSQTPL-TZMCWYRMSA-N	275.396	2.846	0	50	CFAA	
Fc1ccc(/C=C/CNC[C@H]2CCc3nccn3C2)cc1	275452476	GOIWGSWEPSCEIT-BGTMTDRBSA-N	285.366	2.888	0	50	CFAA	
C[C@@H](c1ccccc1)N1C(=O)CN(C2CCCC2)C1=O	277405222	YVOCZLWLVYPDQX-LBPRGKRZSA-N	272.348	2.954	0	50	CFAA	
O=C(Cc1cccc2ccccc12)NC[C@H]1CC[C@@H](O)C1	170089987	QYHDDILYZNSORN-XJKSGUPXSA-N	283.371	2.660	0	50	CFAA	
Oc1ccc2c(c1)CN(Cc1cccc3c1CCOC3)C2	639889869	KQZKJSVGDFWHLO-UHFFFAOYSA-N	281.355	2.981	0	50	CFAA	
c1cc2sccc2c(N2CCC(C3OCCO3)CC2)n1	584906808	PTCAEXLJNUIBIR-UHFFFAOYSA-N	290.388	2.886	0	50	CFAA	
CC(C)Cc1cc(NC(=O)C2(F)CCCC2)n[nH]1	776139715	SEMXPVOVOYIBKR-UHFFFAOYSA-N	253.321	2.829	0	50	CFAA	
c1ccc(Sc2ccnc(N3CCCC3)n2)nc1	1615627418	WPEMUVQWIFZECX-UHFFFAOYSA-N	258.350	2.623	0	50	CFAA	
c1ccc2sc(CN[C@]34CCC[C@H]3NCC4)nc2c1	1616040887	GXRUQMLKNXHBAI-HIFRSBDPSA-N	273.405	2.671	0	50	CFAA	
O=C(c1ccnc(NCCc2ccco2)c1)N1CCCC1	1529180621	FRCINBKPJHLFNN-UHFFFAOYSA-N	285.347	2.565	0	50	CFAA	
CCOC(=O)c1c(N)sc(C(=O)OC(C)(C)C)c1C	434738	BIYRGKXJVULHKF-UHFFFAOYSA-N	285.365	2.771	0	50	CFAA	in-vitro
COC(=O)c1sc(NC(=O)OC(C)(C)C)nc1Cl	238370459	LLFPBHPPKRRNMQ-UHFFFAOYSA-N	292.744	2.930	0	50	CFAA	
Cc1cc(C)c([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)cc1C	12594589	IGRHFXLMVWZIQM-IEZWGBDMSA-N	298.430	2.979	0	50	CFAA	
c1cc(-c2noc([C@H]3CCCN4CCCC[C@H]34)n2)ccn1	19336588	MPCGGSJDQARUNW-UONOGXRCSA-N	284.363	2.864	0	50	CFAA	
CCN1CCN(Cc2ccc(OC)c3ccccc23)CC1	19634860	QHTSFCUNVHINBX-UHFFFAOYSA-N	284.403	2.986	0	50	CFAA	
Cc1cc(C)c(OCCCN2CCOCC2)c(C)c1	19720939	PJHQCSJFMXODSP-UHFFFAOYSA-N	263.381	2.713	0	50	CFAA	
CN(C)c1nc(-c2cccc(-c3ccn(C)n3)c2)ncc1F	19795007	YBQHAAOSSBEOTF-UHFFFAOYSA-N	297.337	2.749	0	50	CFAA	
c1ccc(-c2cc(NC[C@@H]3CCCO3)ncn2)cc1	1286852	NTKNQJNORNRBCB-ZDUSSCGKSA-N	255.321	2.735	0	50	CFAA	
C[C@@H]1C[C@H](O)CN1C(=O)NCc1cc2ccccc2s1	336050834	KKIYCPXPVBQMCM-PWSUYJOCSA-N	290.388	2.566	0	50	CFAA	
Cc1cnc(N[C@@H]2CC[C@@H](C(F)(F)F)N(C)C2)nc1C	583616837	WNZHYTVYYKYYPJ-MNOVXSKESA-N	288.317	2.530	0	50	CFAA	
O=C(OCC[C@H]1CC1(F)F)c1cccc2c[nH]nc12	851378375	QOKGOGWERNREOP-VIFPVBQESA-N	266.247	2.765	0	50	CFAA	
C[C@@H]1CCC[C@@H](c2nc(-c3nn[nH]c3Cl)no2)C1	1775985309	NNAGPUYTJAWYGI-RNFRBKRXSA-N	267.720	2.802	0	50	CFAA	
COC(=O)CSc1nc(C)nc2c1oc1ccccc12	3646825	REYPAPRXRXZLSX-UHFFFAOYSA-N	288.328	2.950	0	50	CFAA	
Cn1cnc2nc(-c3ccc(C4CC4)cc3)ncc21	2100543512	SOFAMDXRRSUFJG-UHFFFAOYSA-N	250.305	2.908	0	50	CFAA	
O=C1Nc2ccccc2C1=CNCCc1ccccc1F	2049298450	OVPGMQMBGFKRPS-UHFFFAOYSA-N	282.318	2.951	0	50	CFAA	
CC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](C)C2)c(C(C)C)[nH]1	2325795139	IGWHRBCADOWLPA-DGCLKSJQSA-N	277.412	2.681	0	50	CFAA	
COc1ccc(C(=O)NC2CCCCC2)cc1OC	162975	QPJQDANJFGRQFO-UHFFFAOYSA-N	263.337	2.766	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)Nc1ccccc1	198409	NEHCFGBSQGPKHP-UHFFFAOYSA-N	254.289	2.897	0	50	CFAA	
CCOC(=O)[C@H]1CCCc2c1[nH]c1c(C(=O)O)cccc21	303917	YPSSTTBPDIPQEB-LBPRGKRZSA-N	287.315	2.849	0	50	CFAA	
COC(=O)NCc1csc(-c2cccc(C)c2)n1	6731164	ISZNBVBYHPHKMX-UHFFFAOYSA-N	262.334	2.975	0	50	CFAA	
O=C(CCc1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CC[C@H]1C2	106684476	KEXSREBSYXFMKV-MELADBBJSA-N	287.359	2.653	0	50	CFAA	
COCc1nocc1C(=O)N1CCC[C@H]1C1CCCC1	342044997	NWWLMHGUZRBZFV-AWEZNQCLSA-N	278.352	2.616	0	50	CFAA	
CCSc1ncc(Cl)c(C(=O)N[C@H](C)CC)n1	9184425	YGHHNHCGACGEAG-SSDOTTSWSA-N	273.789	2.770	0	50	CFAA	
Cc1ccn2cc(C(=O)N(C)Cc3ccsc3)nc2c1	20638415	IIWGFKKXGXFYMV-UHFFFAOYSA-N	285.372	2.976	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c1	22018077	LKOGBRXABVWQOD-HRCADAONSA-N	261.365	2.651	0	50	CFAA	
CCCCNC(=O)C1CCN(Cc2ccc(F)cc2)CC1	20100461	AUMDNLNGKRCLDE-UHFFFAOYSA-N	292.398	2.954	0	50	CFAA	
CCC[C@@H]1COCCN1Cc1cc(F)c(O)c(OC)c1	67820330	BVRKTZLRRRYBOT-GFCCVEGCSA-N	283.343	2.541	0	50	CFAA	
Cc1nc(-c2ccc3c(c2)O[C@H](C)C(=O)N3)cs1	71405351	FYXDYLUJVNMXFZ-SSDOTTSWSA-N	260.318	2.838	0	50	CFAA	
c1ccc2nc(N3CCC[C@@H](c4ncc[nH]4)C3)cnc2c1	75721925	RLLNMQBBGBRPJT-GFCCVEGCSA-N	279.347	2.737	0	50	CFAA	
O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1	36690025	JJWMRRNGWSITSQ-UHFFFAOYSA-N	279.295	2.790	0	50	CFAA	in-vitro
O=C(Nc1ccc(Cl)nc1)N1CC[C@@H](C2CC2)C1	362691143	YJCXRBPWKUCRON-SNVBAGLBSA-N	265.744	2.999	0	50	CFAA	
CC(C)OC(=O)N1CCCC[C@@H]1CCn1cccn1	72135303	JAFRHFGWODWWTE-CYBMUJFWSA-N	265.357	2.673	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21	367139206	VLRYZSMTGWYKRO-BZUAXINKSA-N	291.416	2.747	0	50	CFAA	
CCOc1cc(N2CCO[C@H](c3cccs3)C2)ncn1	127190124	STFHHIZBRHCNFY-NSHDSACASA-N	291.376	2.515	0	50	CFAA	
CCS[C@H]1CCC[C@@H]1NCCCn1ccnc1	239527650	ATQCPKJYYGGPLX-STQMWFEESA-N	253.415	2.537	0	50	CFAA	
c1ccc(Cc2nnc3n2C[C@@H](NC2CCCC2)CC3)cc1	376182349	QYXSZKNBRFDWCX-INIZCTEOSA-N	296.418	2.716	0	50	CFAA	
C[C@@H](NCCSc1ccccc1)[C@@H]1CCOC1	128560572	ZVXRJTBOIOVCGY-CHWSQXEVSA-N	251.395	2.793	0	50	CFAA	
C[C@@H](C(=O)N(Cc1ccco1)Cc1ccco1)n1ccnc1	76924964	FTHHNZABMWJIKY-ZDUSSCGKSA-N	299.330	2.859	0	50	CFAA	
C[C@@H](Nc1ccc2cc[nH]c2n1)c1cn2ncsc2n1	72134287	WWJSIJLZRPOOIB-MRVPVSSYSA-N	284.348	2.840	0	50	CFAA	
Cc1ccc2[nH]c(CN[C@H]3CCC(=O)NC3(C)C)cc2c1C	338474439	RLLCODLKVDQCHJ-INIZCTEOSA-N	299.418	2.932	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CO)c1ccccc1Cl	145380377	LLDJTXCEBSCKSH-NSHDSACASA-N	271.744	2.898	0	50	CFAA	
CC(C)Cn1cncc1CN1C(=O)OC[C@@H]1C(C)C	95506381	HJHHDXZMUIGPBD-CYBMUJFWSA-N	265.357	2.516	0	50	CFAA	
O=C(O)[C@@H]1CN(CC2CCC2)C[C@H]1c1ccc(F)cc1	91694709	SPKNNVPVQHPOSE-LSDHHAIUSA-N	277.339	2.726	0	50	CFAA	
Cn1cc(CSCc2ccc3c(c2)CCC3)nn1	534132634	NFTTZOSZILBILE-UHFFFAOYSA-N	259.378	2.737	0	50	CFAA	
COC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2O	97756966	ZEQDSUNZJKHCBQ-UHFFFAOYSA-N	268.272	2.727	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(C2CCOCC2)C1	91997141	TWPBKSWUMRUUCY-KRWDZBQOSA-N	273.376	2.746	0	50	CFAA	
CN(CCn1ccc2ccccc21)C[C@@H]1CCOC1	244873003	WIFUAAFMVFCXGE-AWEZNQCLSA-N	258.365	2.610	0	50	CFAA	
C1C[C@H]2OC[C@]34[C@@H]5[C@@H]2[C@@H]1[C@H]1[C@H]5[C@H]2[C@H]5[C@@H]6[C@@H](CC[C@H]6OC[C@]153)[C@H]24	253596562	SSSGBEHAQQWICI-MYGGYKFFSA-N	296.410	2.574	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1OCC(=O)Nc1nocc1C	184745759	UDJAPGJHBOWFRD-NEPJUHHUSA-N	266.341	2.907	0	50	CFAA	
CN1Cc2cc(-c3cccc4ccnn34)ccc2NC1=O	534642482	NZHMGTXZRINKCM-UHFFFAOYSA-N	278.315	2.979	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)Cn1cc(Cl)c(C)n1	299798015	PQHJUZVTHRLVOB-GFCCVEGCSA-N	281.787	2.802	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@@H]([C@H]2CC[C@@H](C(F)(F)F)NC2)N1	757216203	YMKARCIVNQVYME-DGORSVRFSA-N	264.335	2.694	0	50	CFAA	
CN1C(=O)N(C[C@@H]2C[C@H]3C=C[C@H]2C3)C(=O)[C@@H]1c1ccccc1	1334413309	ZLBYGTQBPTVTAU-TUUVXOQKSA-N	296.370	2.834	0	50	CFAA	
COC(=O)CCC(F)(F)C(F)(F)Br	64370225	YIAOUJOSRDESRA-UHFFFAOYSA-N	267.016	2.563	0	50	CFAA	in-vitro
CC(C)c1ccc(NC(=O)[C@@H]2CCN(C)C(=O)C2)cc1F	186097675	LJNGAKNOIIKXKU-LLVKDONJSA-N	292.354	2.756	0	50	CFAA	
O=C(Cc1ccncc1)NC[C@@H]1CCO[C@H]1c1ccccc1	190225826	PFTYJYDDOODKAB-WMZOPIPTSA-N	296.370	2.518	0	50	CFAA	
COc1ncccc1C(=O)N(c1ccccc1)[C@@H]1CCOC1	192063196	BGMKBZRZGRALCL-CQSZACIVSA-N	298.342	2.526	0	50	CFAA	
C[C@@H](O)C[C@@H]1CCCN1C(=O)c1ccc2cccc(O)c2c1	1615551694	SVSKXQBAWLDBND-DOMZBBRYSA-N	299.370	2.921	0	50	CFAA	
COc1ccc2ncccc2c1NC(=O)[C@H]1C[C@@H]1C	1615550210	SZEAINWBLBJEGD-ONGXEEELSA-N	256.305	2.838	0	50	CFAA	
CCCC[C@H](C(=O)O)N(C)Cc1ccc2nsnc2c1	1529162126	WQVHFMJICMTNCK-CYBMUJFWSA-N	293.392	2.767	0	50	CFAA	
Cc1nn(C)c(Oc2cccc(Cl)c2)c1C=O	3883344	GNDGZRZKOITABU-UHFFFAOYSA-N	250.685	2.987	0	50	CFAA	in-vitro
Cc1cccc(NC(=O)NC(=O)c2ccccc2)c1	6700912	IZTZBSURBIEXHO-UHFFFAOYSA-N	254.289	2.957	0	50	CFAA	
CC(C)n1cc([C@@H](C)N[C@@H](C)c2nccn2C)cn1	537115860	VZFPJQDOLUYYKX-NEPJUHHUSA-N	261.373	2.609	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCC[C@H](C)C2)c(C)c1	3564657	GYFVKUMAGMSRMA-ZDUSSCGKSA-N	260.381	2.974	0	50	CFAA	
CCCCC(=O)OCC(=O)c1ccc(OC)cc1	2810076	UYCUDLSJMOJVHQ-UHFFFAOYSA-N	250.294	2.611	0	50	CFAA	
CC(=O)N[C@H](C)c1nc(-c2ccccc2Cl)no1	6701696	AKNIIZNFJRBFRP-SSDOTTSWSA-N	265.700	2.587	0	50	CFAA	
Cc1cccc(CC(=O)NCc2ccccc2F)c1	6726292	DPPDTDRRMWAHOH-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
NC(=O)COc1ccc(Cl)cc1CNC1CCCCC1	6743605	NNRFOJDUMIYSAL-UHFFFAOYSA-N	296.798	2.626	0	50	CFAA	
COc1ccc(C)nc1N1CCc2[nH]nc(C3CC3)c2CC1	1857676083	CGJSFMIJMWLUAP-UHFFFAOYSA-N	298.390	2.604	0	50	CFAA	
CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)OC)ccc12	452894	URKIBHGNQCJANK-SNVBAGLBSA-N	290.315	2.604	0	50	CFAA	
CCOc1cc(N2CCC[C@@H](c3ccncc3)C2)ncn1	408523236	QIRQBDCRZQBUCX-CQSZACIVSA-N	284.363	2.654	0	50	CFAA	
C[C@@H]1CN(Cc2ncccc2C(=O)O)Cc2ccccc2O1	659795760	MXPMHSIKMGYMJM-GFCCVEGCSA-N	298.342	2.563	0	50	CFAA	
O=C(Cc1cccc(C(=O)O)c1)N[C@H]1CCCc2occc21	262193447	NPNQIXYRYMDQBO-AWEZNQCLSA-N	299.326	2.714	0	50	CFAA	
Cc1cccc(C)c1OCC(=O)NCc1ccccc1	118037	MBNOAKGBPVYRQX-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
CN(C)C/C=C/C(=O)NC1([C@@H]2CCCc3ccccc32)CC1	1875377369	YIZOZZGXDPVDHM-SCBHQAGPSA-N	298.430	2.873	0	50	CFAA	
O=C(O)[C@@H]1CC12CCN(C(=O)CC1=CCCCC1)CC2	262425287	LQQGXFROYKCZMN-ZDUSSCGKSA-N	277.364	2.590	0	50	CFAA	
CC(C)c1ncc(CN2CC[C@H](CO)C[C@@H]2C)s1	952846299	XFMMQVRRLCELAR-RYUDHWBXSA-N	268.426	2.859	0	50	CFAA	
Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2	2263	YCWROMXNZZIJDQ-UHFFFAOYSA-N	274.755	2.645	0	50	CFAA	in-man
Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2)n1	30944	ASTPLJPNQUONOY-UHFFFAOYSA-N	261.712	2.999	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)c2cccs2)n1	331182	MUIMLQCLZPRCSU-UHFFFAOYSA-N	277.374	2.578	0	50	CFAA	
COc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1	438675	GECAYOSQSVQYCM-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
Cc1cc(C)nc(Nc2cccc(N3CCN(C)C3=O)c2)n1	2356143262	ADNYEHJPKKUGDS-UHFFFAOYSA-N	297.362	2.709	0	50	CFAA	
O=C(Nc1ccc(F)cn1)N1CCc2ccccc2CC1	225407044	AZVCXEMCQCBRGH-UHFFFAOYSA-N	285.322	2.853	0	50	CFAA	
COC(=O)c1cc2cccc(Br)c2[nH]1	58823754	CVBRWYSFWORSON-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	
COCCN(Cc1scnc1C)c1cncc(Cl)n1	225605362	XIVGBEVDMXGQFD-UHFFFAOYSA-N	298.799	2.548	0	50	CFAA	
CCOCCc1nc(-c2cccc3[nH]ccc23)no1	20910990	SBOZOXFAFSJITM-UHFFFAOYSA-N	257.293	2.797	0	50	CFAA	
CSc1ccc(CC(=O)NCCc2cccnc2)cc1	116722480	CPDASPVUFWDUNU-UHFFFAOYSA-N	286.400	2.705	0	50	CFAA	
COc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1OC	101667485	UPAZPHMIQHWIQI-GVXVVHGQSA-N	275.348	2.622	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1C[C@@]2(O)C1=CC[C@H]2CCC[C@H]12	104300351	OSSARTAKWHPEJQ-VRUQUDLLSA-N	276.376	2.659	0	50	CFAA	
COC(CN1C[C@@H](c2cc(C)ccc2C)OC[C@H]1C)OC	136774122	JOKFSXPBHNEGLX-ZBFHGGJFSA-N	293.407	2.684	0	50	CFAA	
c1nc(CN[C@H]2CCCN(CC3CCCCC3)C2)c[nH]1	22918463	PHWOIBWHLNICRZ-HNNXBMFYSA-N	276.428	2.544	0	50	CFAA	
CCC(C)(C)C(=O)NC1CCN(Cc2ccncc2)CC1	171196630	OQMGTYGVWCWRJN-UHFFFAOYSA-N	289.423	2.598	0	50	CFAA	
COc1ccc(-c2cccc([C@H](C)N(C)C)c2)nn1	65527165	HISMQDMWPTZNOO-NSHDSACASA-N	257.337	2.775	0	50	CFAA	
Cc1cc(-c2noc([C@H]3CCN(C)[C@@H](C)C3)n2)ccc1O	351227496	QEVDYVQCBZIKMI-AAEUAGOBSA-N	287.363	2.948	0	50	CFAA	
CN(C)CC(=O)N1CCC(c2cccc(Cl)c2)CC1	280385429	ZHWMJHKBOZENNM-UHFFFAOYSA-N	280.799	2.608	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)COc2ccc(F)cc2)C1	67111291	HUADDWTXXWNYLU-OAHLLOKOSA-N	295.354	2.622	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)N[C@@H]1C[C@@H]2OCC[C@@H]21	219988962	CRECAMWJLKRICT-KFWWJZLASA-N	293.794	2.956	0	50	CFAA	
CCCc1nnc(SCC[C@H]2CCCCN2C)o1	122200983	DMURPJSHKXBELN-LLVKDONJSA-N	269.414	2.989	0	50	CFAA	
c1cc(-c2cccc3ccnn23)cc(-n2cnnc2)c1	72146493	PDWSEQLRZYTVSD-UHFFFAOYSA-N	261.288	2.582	0	50	CFAA	
CC(C)(C)c1csc(CNC(=O)Cc2ccncc2)n1	121738705	HJECTFWCKZVJRX-UHFFFAOYSA-N	289.404	2.695	0	50	CFAA	
C[C@@H](c1ccccc1)N(C(=O)c1cnnn1C)C1CCCC1	333367296	IKJDFBJKEQBKPQ-ZDUSSCGKSA-N	298.390	2.961	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CC[C@H](N)C[C@@H]3C)c(C)nc2c1	237520024	MESOFNFHJHBBLC-WFASDCNBSA-N	297.402	2.803	0	50	CFAA	
O=C(N[C@@H]1C=CCCC1)N1CCC[C@]2(CCCOC2)C1	334302968	FQDSLCOHFIKBLV-ZBFHGGJFSA-N	278.396	2.697	0	50	CFAA	
CCOC(=O)CCn1ccnc1-c1ccc(O)cc1Cl	71775830	PKOQBKAYHVKWAE-UHFFFAOYSA-N	294.738	2.862	0	50	CFAA	
Cc1c(C(=O)N2CCCC[C@H](N)C2)n(C)c2c(C)cccc12	82106084	MFLDYPRNIQCDQA-AWEZNQCLSA-N	299.418	2.749	0	50	CFAA	
CCn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O	40387638	NJCUFOJTJRSQPL-UHFFFAOYSA-N	290.326	2.731	0	50	CFAA	
CN(C)C(=O)c1cncc(-c2cccc(C(F)(F)F)c2)n1	426701544	DAUCFRNQZGODSV-UHFFFAOYSA-N	295.264	2.864	0	50	CFAA	
CCc1ccc(C(=O)NC[C@H](c2ccc(C)cc2)N(C)C)[nH]1	426716195	VEHHPINKWIFASF-QGZVFWFLSA-N	299.418	2.918	0	50	CFAA	
CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCO1	239415217	TZZDLTFRSXIXEQ-JHJVBQTASA-N	253.386	2.887	0	50	CFAA	
C[C@@H]1CN(Cc2cc3cc(F)ccc3n2C)CC[C@]1(C)O	91550857	ZVELYFGGEKQYIX-PXAZEXFGSA-N	290.382	2.910	0	50	CFAA	
O=C1CC[C@]2(CCOC2)CN1CCC1=CCCCC1	91964486	GREACEFQSYSTKP-INIZCTEOSA-N	263.381	2.906	0	50	CFAA	
Cc1cccc2nc(C(=O)NCC3=CCCCC3)cn12	97729445	INKUYEURFCPALT-UHFFFAOYSA-N	269.348	2.873	0	50	CFAA	
Cc1nn(CC(N)=O)c(C)c1/C=C/C1CCCCC1	96163448	JVQCEDRGVUPGGA-CMDGGOBGSA-N	261.369	2.579	0	50	CFAA	
c1ccc2c3c([nH]c2c1)CN(C[C@@H]1CCOC1)CC3	244795116	QZUCOZFGMGLIPB-LBPRGKRZSA-N	256.349	2.563	0	50	CFAA	
CO[C@@H]1[C@@H](Sc2ccccc2)O[C@@H](C)[C@@H](OC)[C@H]1OC	257358401	UBGBNAOAHBZXDQ-INMIOYRUSA-N	298.404	2.569	0	50	CFAA	
C1[C@]23[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@@H]%10[C@H]7[C@@H]5[C@H]5[C@@H]4[C@H]4[C@@H]([C@H]9[C@H]([C@H]8[C@@H]62)[C@@]143)[C@H]%105	257358016	RGNFTHUHPFDOKG-RNESEVAUSA-N	272.391	2.604	0	50	CFAA	
CC[C@H](NC(=O)CCCn1ccnc1)c1ccc(C)cn1	299790757	CLEMMXYNEYXGNE-AWEZNQCLSA-N	286.379	2.634	0	50	CFAA	
C[C@@H]1NCCO[C@H]1c1ccc(-c2cccc(CO)c2)cc1	629695818	NZMDTYZDODFPHH-SCLBCKFNSA-N	283.371	2.895	0	50	CFAA	
Cc1ncsc1CCN[C@@H](C)c1cn2ccccc2n1	577528961	LFLRHMXKLRTESH-NSHDSACASA-N	286.404	2.993	0	50	CFAA	
CC[C@@H](OC)c1nc(-c2ccccc2)nn1CC(C)(C)O	822663294	HLVZYLZTXIQWJZ-CYBMUJFWSA-N	289.379	2.814	0	50	CFAA	
Cc1ccc(C(=O)N(C)Cc2noc(C3CCC3)n2)s1	584887872	JTTJTZAEHBMZED-UHFFFAOYSA-N	291.376	2.979	0	50	CFAA	
O[C@H]1CCCN(CCc2c[nH]c3ccccc23)CC1	670449182	WTEXVLBGGIXVES-AWEZNQCLSA-N	258.365	2.557	0	50	CFAA	
c1cnc([C@@H]2CCCCN2c2ncnc3scnc23)nc1	1352077505	HCSCPSWMBVZSFQ-JTQLQIEISA-N	298.375	2.608	0	50	CFAA	
Cc1cccc(CN(Cc2nccn2C)C[C@@H]2CCCO2)c1	952985181	QEBLRLZGPCHUMY-KRWDZBQOSA-N	299.418	2.910	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@H]1CCCO[C@@H]1CC	408474736	NSUXAZVZYWZRBZ-WDEREUQCSA-N	266.341	2.689	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1NCc1cccc2cc[nH]c12	275632325	SJPNOUIACLDPSZ-HOCLYGCPSA-N	296.374	2.521	0	50	CFAA	
C[C@H]1CCN(C(=O)CCOc2ccccc2)CCS1	277638295	SWWRCBWKSZUTPZ-ZDUSSCGKSA-N	279.405	2.810	0	50	CFAA	
C[C@H](Nc1ccc(OCCO)nc1)c1ccccc1F	170592806	KRKSHWAQNSYSSB-NSHDSACASA-N	276.311	2.765	0	50	CFAA	
CCn1cc(OC(=O)c2coc(-c3ccccc3)n2)cn1	170612100	RPTUGCZCYPXKLB-UHFFFAOYSA-N	283.287	2.777	0	50	CFAA	
CCn1cnc2c(NCc3ccc([C@H](C)O)cc3)ncnc21	170610071	UYEWUWCSJVMBSG-NSHDSACASA-N	297.362	2.512	0	50	CFAA	
Cc1cn(-c2ccccc2)nc1NC(=O)[C@@H]1O[C@@H](C)C[C@@H]1C	669650431	GKIJYMWMPBHVRF-CORIIIEPSA-N	299.374	2.933	0	50	CFAA	
CN(c1nnc(-c2ccccn2)n1Cc1ccco1)C1CC1	585085312	NQPXSRBCUIVWAX-UHFFFAOYSA-N	295.346	2.580	0	50	CFAA	
C[C@H]1CN(C(=O)c2cnc(-c3ccccc3)o2)[C@@H](C)CN1C	585135645	ULGOSXJNQVVMQY-STQMWFEESA-N	299.374	2.506	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@@H]2Cc3ccccc32)c1	683329570	TVXQUURKCYCVFA-LLVKDONJSA-N	273.313	2.725	0	50	CFAA	
NCCCC(=O)N1CCC[C@H]1[C@H]1CCCc2ccccc21	195542487	YCEHFSADVDDUHS-IRXDYDNUSA-N	286.419	2.836	0	50	CFAA	
Cc1cc(O)nc(N[C@@H]2C[C@@]2(C)c2ccccc2)n1	1615057102	PLUWQWRJRJIXQA-DOMZBBRYSA-N	255.321	2.633	0	50	CFAA	
COc1cnc(NC(=O)N2CC3(CCC3)[C@@H]2C(C)C)cn1	1615627379	SDBXVIFHIOIEHC-ZDUSSCGKSA-N	290.367	2.528	0	50	CFAA	
CO[C@H](C)c1ccc(-c2cnc3nnc(C)n3c2)cc1	1506408969	YYXGSLFTKZQAHV-SNVBAGLBSA-N	268.320	2.807	0	50	CFAA	
COc1c(C)cc(-c2nccc(N)c2OC)cc1C	1506426561	PQNNXZDBZIYGRC-UHFFFAOYSA-N	258.321	2.965	0	50	CFAA	
COc1ccc(C(=O)c2ccccc2C(=O)O)cc1OC	400160	JHTVYIWHBYDCDD-UHFFFAOYSA-N	286.283	2.633	0	50	CFAA	
Cc1cccc(Cl)c1CN1C[C@H]2C[C@@H](O)C[C@H]2C1	1800411083	DYQAQWLKZIHUGR-CLLJXQQHSA-N	265.784	2.851	0	50	CFAA	
CC1(C(=O)N2CCC[C@@H](C(=O)O)C2)CCC(F)(F)CC1	630098566	SQBYOSSXTGAADA-SNVBAGLBSA-N	289.322	2.525	0	50	CFAA	
CC(C)COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1	4868924	SKOLBMOXWXJOMW-HNNXBMFYSA-N	277.364	2.630	0	50	CFAA	
Cc1c(CN2C[C@@H]3CCCN3C(=O)[C@@H]2C)oc2ccccc12	1772704126	KGWRMEAZHRLKIO-KBPBESRZSA-N	298.386	2.936	0	50	CFAA	
CCOc1cc(C(=O)N2CCCC2)cc(Cl)c1OC	5050317	QWXVXZBEUUXOFK-UHFFFAOYSA-N	283.755	2.983	0	50	CFAA	
O=C(O)c1cc(Br)cc2cccnc12	5162165	IPABRQMUPPNSMO-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
COc1ccc(S(=O)(=O)NC(C)(C)C)c2ccccc12	11614012	IMIKUIMGVGGOSX-UHFFFAOYSA-N	293.388	2.925	0	50	CFAA	
CCC(=O)N1CCc2[nH]nc(-c3ccccc3F)c2C1	12303038	BDJQOPCOIGWMII-UHFFFAOYSA-N	273.311	2.511	0	50	CFAA	
COc1ccccc1C[C@@H]1C(=O)Nc2ccccc21	15017129	FBFNJCKEQCPMJX-ZDUSSCGKSA-N	253.301	2.974	0	50	CFAA	
CCc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cs1	16605094	VUCBHSLCLJWNPE-NXEZZACHSA-N	253.367	2.560	0	50	CFAA	
O=C(NCc1ccco1)c1ccc(F)c(F)c1F	16626653	RWNCBZGKHAUEQU-UHFFFAOYSA-N	255.195	2.627	0	50	CFAA	
COc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1C	16661377	PMBOIAMIAOIBIN-RYUDHWBXSA-N	297.420	2.670	0	50	CFAA	
Cc1nc2ncccn2c1-c1nc(-c2ccccc2)no1	200593049	XZLAUJBJUAXHMC-UHFFFAOYSA-N	277.287	2.755	0	50	CFAA	
COc1cccc2sc(I)nc12	157056229	PGDMHMXYOYWZBF-UHFFFAOYSA-N	291.113	2.910	0	50	CFAA	
CCOc1ccccc1NC(=O)NCc1ccncc1	6700321	BPGKMEXTQBNHSK-UHFFFAOYSA-N	271.320	2.802	0	50	CFAA	
O=C(NCCCn1ccnc1)c1cc2c(s1)CCCC2	6974266	LUSXWIRXRBMCOM-UHFFFAOYSA-N	289.404	2.644	0	50	CFAA	
Cc1nc2cc(-c3cccc(CC(=O)O)c3)cnc2[nH]1	1875251631	NBTGRTAYLZJESK-UHFFFAOYSA-N	267.288	2.560	0	50	CFAA	
Cc1oncc1CN1CCCC[C@H]1c1n[nH]c(C(C)C)n1	408473678	AOLHZVMRHTWLNR-ZDUSSCGKSA-N	289.383	2.952	0	50	CFAA	
C[C@@]1(c2nc(-c3n[nH]c(C4CC4)n3)no2)CC=CCC1	333256125	SYEZTOVJPUEULX-CQSZACIVSA-N	271.324	2.730	0	50	CFAA	
COc1ccc2[nH]cc(CNCc3cccnc3)c2c1	30714472	YXOXNPHPJSRACX-UHFFFAOYSA-N	267.332	2.861	0	50	CFAA	biogenic,in-vitro
C[C@@H](CC(=O)N(C)[C@H](C)CCO)Cc1cccc(F)c1	585090534	GTUIALOWTFCPBO-CHWSQXEVSA-N	281.371	2.624	0	50	CFAA	
O=C(O)[C@@H]1CCC[C@@H]1NCCc1cccc(Cl)c1	901485663	PPXHFPUDSNRHHE-OLZOCXBDSA-N	267.756	2.725	0	50	CFAA	
O=C(c1c(F)cccc1F)N1CCOC[C@@H]1CC1CC1	906448682	NCEYIHKUXGFMGA-NSHDSACASA-N	281.302	2.606	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(C)C1	12475467	PDHGYLYAZCWQBM-JTQLQIEISA-N	267.756	2.873	0	50	CFAA	
CC[C@@H]1COCC[C@H]1Nc1cccc(NC(C)=O)c1	952880230	DFEASGQIKWRTLB-IUODEOHRSA-N	262.353	2.872	0	50	CFAA	
CCn1ncnc1[C@H](C)NC(=O)c1cc(C)cc(Cl)c1	1875307939	WXLIICOMCXJHRE-JTQLQIEISA-N	292.770	2.751	0	50	CFAA	
CN(CCCOc1ccc(F)cc1)CC1(C)COC1	441177041	IFTIFPDXXBGDML-UHFFFAOYSA-N	267.344	2.563	0	50	CFAA	
CCc1ccc(CN[C@H](C)c2n[nH]c(C)n2)s1	392386329	QEHFDSBNBWZOGR-MRVPVSSYSA-N	250.371	2.588	0	50	CFAA	
Cc1cc(-c2n[nH]c(=NCC3CCC3)[nH]2)c2ccccc2n1	2325864879	CJOGQTJGQFPXFB-UHFFFAOYSA-N	293.374	2.962	0	50	CFAA	
Cc1ccc(Nc2nc3ccc(C)cn3c(=O)c2C=O)cc1	81421	OKJFEQCXRZNICD-UHFFFAOYSA-N	293.326	2.867	0	50	CFAA	
Cc1ccccc1NC(=O)C[C@H]1Nc2ccccc2NC1=O	289241	TZQMZDMPQBAJRP-OAHLLOKOSA-N	295.342	2.756	0	50	CFAA	
CC(C)(C)c1cc(C(=O)NCc2ccco2)ccn1	347158	STCLWUZLZBUBTP-UHFFFAOYSA-N	258.321	2.902	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2cccc(Cl)c2)C[C@H](C)O1	396853	HHRIWYHSXVKMKP-UWVGGRQHSA-N	268.744	2.981	0	50	CFAA	
CC(C)(C)C(=O)COc1ccc2ccc(=O)oc2c1	409120	WADDQEVXGWCGMH-UHFFFAOYSA-N	260.289	2.787	0	50	CFAA	biogenic
CC(C)(C)c1ccc(OCC(N)=O)c(Br)c1	514715	DHVFYCKGGDMGAX-UHFFFAOYSA-N	286.169	2.611	0	50	CFAA	
CC(C)c1csc(CN2CCC[C@]23CCCNC3=O)n1	2356144358	TYVNGJKDDRQPDX-HNNXBMFYSA-N	293.436	2.511	0	50	CFAA	
CCn1ccc(C(=O)Nc2ccccc2SC)n1	2763348	GUOULBGJUKMEJG-UHFFFAOYSA-N	261.350	2.877	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2ccccc2C1	4262326	DSDQZWPRZHNCIX-INIZCTEOSA-N	291.347	2.523	0	50	CFAA	
CC[C@@H](F)CN1CCO[C@@H](c2nc(C)cs2)C1	253429183	SHQDLTBQFMZJAC-GHMZBOCLSA-N	258.362	2.573	0	50	CFAA	
O=C(Nc1nnc(C2CC2)s1)[C@H]1C[C@H]2CC[C@H]1C2	224966784	YFOYRHBULFDQIR-HGNGGELXSA-N	263.366	2.790	0	50	CFAA	
CCC(CC)NC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1	59740864	QUXDWPSRGAOMRS-LBPRGKRZSA-N	282.428	2.576	0	50	CFAA	
CN(C)C(=O)c1ccc(OCCOc2ccccc2)cc1	20117186	ZUQBROSOTNCAHF-UHFFFAOYSA-N	285.343	2.846	0	50	CFAA	
CC(C)CN1CCN(CC2CCCCC2)C[C@@H]1CCO	20908065	IHDOETOXKDVUDD-KRWDZBQOSA-N	282.472	2.591	0	50	CFAA	
COc1cccc(C[C@H]2CN(CCCSC)CCO2)c1	20997428	BWLJRYJURHRPLJ-INIZCTEOSA-N	295.448	2.692	0	50	CFAA	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@H](C)c1cccnc1	247942021	NRNAWPNJVANNJB-XOKHGSTOSA-N	287.407	2.618	0	50	CFAA	
COC(=O)C1=C(C)N(C)C(=O)C[C@@H]1c1ccc(Cl)cc1	4784871	WGUSZQLBSPQOKK-GFCCVEGCSA-N	293.750	2.733	0	50	CFAA	
CCOC(=O)n1nc(C)c2c1C[C@@H](c1ccco1)CC2=O	4784236	QEFHEVSXAJPGKD-SNVBAGLBSA-N	288.303	2.702	0	50	CFAA	
Cc1ccc(-c2nccc(N3CCC[C@H](O)C3)n2)c(F)c1	216294132	FEPSKXAAJUKYPB-LBPRGKRZSA-N	287.338	2.552	0	50	CFAA	
Cc1ccc(OCc2ccccc2)c(NC(=O)[C@H](C)O)c1	252503921	VHHJOCXJJDYDSH-ZDUSSCGKSA-N	285.343	2.893	0	50	CFAA	
O=C(O)C1(c2ccc(F)cc2)Cc2ccccc2C1	32004919	COOKVXCOLAHTMI-UHFFFAOYSA-N	256.276	2.947	0	50	CFAA	
CO[C@@H](C)C(=O)N(Cc1cscn1)c1ccccc1	253418103	NJVHCJDNBZURGL-NSHDSACASA-N	276.361	2.711	0	50	CFAA	
c1cnc2sc(CN3CCC[C@@H]3c3ncc[nH]3)nc2c1	329241315	NNIMTAFOWWOKDM-LLVKDONJSA-N	285.376	2.752	0	50	CFAA	
CCCn1cnnc1CN(C)Cc1ccc(F)c(F)c1F	215713408	JUTQVWFUZVMPIK-UHFFFAOYSA-N	298.312	2.737	0	50	CFAA	
O=C(Cc1c[nH]c2cc(F)ccc12)N1CC[C@H]1C1CC1	334668036	FWGROKBCLQFHCL-HNNXBMFYSA-N	272.323	2.860	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]([C@@H](C)N)C2)c(C)n1C1CC1	237359911	QHMRSKNINZPGKP-OCCSQVGLSA-N	289.423	2.639	0	50	CFAA	
C[C@]1(NC(=O)Cc2c[nH]c3ncccc23)CC=CCC1	333754468	NVFYHSUKYYAPMZ-INIZCTEOSA-N	269.348	2.720	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCCC1	49890841	GNWXYKCQKDFVKL-LLVKDONJSA-N	251.301	2.606	0	50	CFAA	
COc1cc(C)nc(N[C@H]2CCOc3ccc(F)cc32)n1	605147922	LLZNFYTWHOCYMS-LBPRGKRZSA-N	289.310	2.868	0	50	CFAA	
C[C@H](NC(=O)CCC1CCC1)c1ccc2c(c1)CC(=O)N2	175613680	KUZVCDHZQGWCNU-NSHDSACASA-N	286.375	2.939	0	50	CFAA	
CNc1nccc(-c2cnc(-c3ccncc3)s2)n1	221529156	LTDQYKBHOQKOMO-UHFFFAOYSA-N	269.333	2.704	0	50	CFAA	
COC(=O)CCCN1Cc2ccccc2OC(C)(C)C1	288761972	HJNGTXBKOMIBNB-UHFFFAOYSA-N	277.364	2.613	0	50	CFAA	
CCOc1ncccc1-c1ncc(F)c(N2CCCC2)n1	426506827	OVARKZCHNMKTRF-UHFFFAOYSA-N	288.326	2.677	0	50	CFAA	
CCCN(C(=O)[C@H]1CCCCO1)C1Cc2ccccc2C1	97742599	SSMRZJSWVOQQOI-QGZVFWFLSA-N	287.403	2.962	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)Nc1cc(C(C)(C)C)nn1C	97729578	GSXCUROGYUAUIV-NSHDSACASA-N	276.384	2.900	0	50	CFAA	
Fc1cnccc1N1CCC(OCc2cccnc2)CC1	96160272	JXISURDORCBUFP-UHFFFAOYSA-N	287.338	2.801	0	50	CFAA	
CCCn1cc(C(=O)N2CC(C)(C)[C@@H]2C(C)C)cn1	293963609	PWZHEORILXBJSJ-ZDUSSCGKSA-N	263.385	2.800	0	50	CFAA	
COCc1cc(NCc2cc3ccccc3[nH]2)ncn1	91951941	XXCCQURUYKVAAV-UHFFFAOYSA-N	268.320	2.716	0	50	CFAA	
CCCc1nnc(N2CCC([C@H](C)COC)CC2)o1	95389387	FLYKBXRKDOUPSC-LLVKDONJSA-N	267.373	2.521	0	50	CFAA	
O=C(Cc1ccc2ccccc2c1)NC1(C(=O)O)CCCC1	237934822	ITFSDEMLFAEGCY-UHFFFAOYSA-N	297.354	2.896	0	50	CFAA	
C[C@H](CNc1nnc(C(C)(C)C)o1)Oc1cccnc1	92077702	VHSAOMAVSPGLOL-SNVBAGLBSA-N	276.340	2.642	0	50	CFAA	
CC(C)C[C@@H]1CC(=O)N(CCCc2cccnc2)C1	95519901	SRICHSDEXYNUAG-OAHLLOKOSA-N	260.381	2.909	0	50	CFAA	
COc1ncccc1NC(=O)[C@@H](C(C)C)n1cccc1	263587567	IIWCTSLHZBHOJH-CYBMUJFWSA-N	273.336	2.728	0	50	CFAA	
Cc1c(CCc2nnc(-c3ccccc3F)o2)cnn1C	1326057948	XHEPXOHMRQZZSJ-UHFFFAOYSA-N	286.310	2.703	0	50	CFAA	
Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc2c(o1)CCCC2	1548525608	VHMRSJWHSCXJEL-SNVBAGLBSA-N	287.363	2.691	0	50	CFAA	
C[C@H](c1cnccn1)S(=O)(=O)Cc1ccc(Cl)cc1	170082176	QRYQFIGSDOHDFP-SNVBAGLBSA-N	296.779	2.806	0	50	CFAA	
C[C@@H]1CN(Cc2cc(Cl)cs2)CC[S@](=O)C1	278565069	FUPLSWHZJLHBSO-ABKXIKBNSA-N	277.842	2.602	0	50	CFAA	
Cc1ccn2c(CNc3ccc4oc(=O)[nH]c4c3)cnc2c1	170608730	YPOPGGKZLQXYRN-UHFFFAOYSA-N	294.314	2.689	0	50	CFAA	
Cc1nc2c([nH]1)C[C@H](C(=O)N[C@H](C)c1cccs1)CC2	585655733	UCECXJRMBUVCAE-MWLCHTKSSA-N	289.404	2.762	0	50	CFAA	
COc1ccccc1OCC(=O)N(C)c1ccccc1	577653	ICFCDQYMWWQMPJ-UHFFFAOYSA-N	271.316	2.737	0	50	CFAA	
CN(Cc1ccc2nsnc2c1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	1506416824	GMRSJOWOMOGTBQ-KGYLQXTDSA-N	299.399	2.862	0	50	CFAA	
Cc1ccc(CN(C)C2CSCCSC2)o1	1506413106	GSALTQMKHXYNBC-UHFFFAOYSA-N	257.424	2.868	0	50	CFAA	
CC[C@@H](c1ccccc1)[S@@](=O)Cc1nnc(C)n1C	123535646	HFKXKSXPQBCOTQ-ORAYPTAESA-N	277.393	2.524	0	50	CFAA	
CC(=O)Oc1c[nH]c2ccc(Br)cc12	389818	KFTGECHXNQBTNZ-UHFFFAOYSA-N	254.083	2.856	0	50	CFAA	biogenic,in-vitro
c1ccc(OCCN2C3=NCCN3c3ccccc32)cc1	2195988	HOMZGDHYHRTUAP-UHFFFAOYSA-N	279.343	2.762	0	50	CFAA	
CC(C)=CCC[C@H](C)CCN(C[C@H](C)O)C[C@@H](C)O	12383404	HIJOMHQVKSILEM-HRCADAONSA-N	271.445	2.823	0	50	CFAA	
COc1cccc(C(=O)NCc2cccs2)c1OC	13328650	POEFDNSMHORABA-UHFFFAOYSA-N	277.345	2.695	0	50	CFAA	
CC(=O)c1ccc(OCCCN2C[C@H](C)O[C@H](C)C2)cc1	16489398	JTFXMIRTEGZTLM-OKILXGFUSA-N	291.391	2.767	0	50	CFAA	
O=C(NCCN1CCCCC1)c1ccc(Cl)s1	16604942	GQMAFKJGCTXMFD-UHFFFAOYSA-N	272.801	2.617	0	50	CFAA	
c1ccc2nc(SCCN3CCOCC3)ccc2c1	16623394	SGNUODHCJGQTGG-UHFFFAOYSA-N	274.389	2.659	0	50	CFAA	
CCCCOc1ccc(CN2CCN(C)CC2)cc1	19632998	VMWBJAHBXSRIBZ-UHFFFAOYSA-N	262.397	2.613	0	50	CFAA	
O=C1c2ccccc2N(Cc2ccc(F)cc2)C2=NCCN12	19898958	FVMDVJBTJHLTEX-UHFFFAOYSA-N	295.317	2.658	0	50	CFAA	
CCCCN(CC)S(=O)(=O)Cc1ccccc1	2743588	OCLYVBOQSMKNIN-UHFFFAOYSA-N	255.383	2.638	0	50	CFAA	
CCC[P@@](=O)(CC(=O)N(CC)CC)c1ccccc1	2889499	JBJHBLJAOOWKQZ-LJQANCHMSA-N	281.336	2.953	0	50	CFAA	
CCc1cc(S(=O)(=O)N2CCC[C@@H](C)C2)ccc1OC	6730206	DPFOYPFPMXJVGL-GFCCVEGCSA-N	297.420	2.678	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ncccc2C)cc1C	4411687	YVBPBPWCCWPOCD-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3cccc4ccnn34)cc2)CN1	1875249194	KFAMBQZKSYHSAX-AWEZNQCLSA-N	277.327	2.605	0	50	CFAA	
O=C(c1c[nH]c2cccnc12)N1CCC[C@@H]1C1CCC1	334309988	IVJBDQALWFTWFB-CQSZACIVSA-N	269.348	2.968	0	50	CFAA	
C=CC(=O)Nc1cccc(-c2noc(C3CC3)n2)c1	863971137	GUTRHLMRPNCJGQ-UHFFFAOYSA-N	255.277	2.739	0	50	CFAA	
CCc1cc(NC[C@](C)(O)c2cccc(F)c2)nc(C)n1	895744579	FDLLRPLDCQGXSB-INIZCTEOSA-N	289.354	2.806	0	50	CFAA	
Cc1nc(CN(C)CCOc2cccc(Cl)c2)no1	76176390	LBLIUCWDNOBZHP-UHFFFAOYSA-N	281.743	2.542	0	50	CFAA	
COCc1nc(-c2cc(C)ccc2Cl)nn1C	2100554803	BUSMHRRDHPDVPW-UHFFFAOYSA-N	251.717	2.590	0	50	CFAA	
Cc1ccn2ncc(Nc3ncc(C)c(N(C)C)n3)c2c1	2100547060	AXHUQSDHPSYQQU-UHFFFAOYSA-N	282.351	2.551	0	50	CFAA	
CN1CCN(C(=O)Nc2cccc3ccccc23)CC1	124869	DVQPJJRULICNLY-UHFFFAOYSA-N	269.348	2.619	0	50	CFAA	
COc1ccc(C(=O)c2ccccc2C(=O)O)cc1	143992	UIUCGMLLTRXRBF-UHFFFAOYSA-N	256.257	2.624	0	50	CFAA	endogenous,in-man
CCOC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1	238039	HAJJREGFCZYOOJ-ZDUSSCGKSA-N	265.328	2.601	0	50	CFAA	
Cc1ccc(CC(=O)NCc2ccc3c(c2)OCO3)cc1C	3479454	JPEBTCHXMGXABB-UHFFFAOYSA-N	297.354	2.891	0	50	CFAA	
CC(=O)c1ccccc1OCCN1CCC[C@H](C)C1	4841061	TZVJNJMOBARIOQ-ZDUSSCGKSA-N	261.365	3.000	0	50	CFAA	
C[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1[C@H]2CCC[C@H]21	246245914	UOXHLUNQMAYEIX-FWYOQMDTSA-N	273.376	2.828	0	50	CFAA	
COc1ccc(-c2nn(C)c3c2C(=O)C[C@@H](C)C3)cc1	3107799	XIRYNQNBBFRNBQ-JTQLQIEISA-N	270.332	2.861	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100799795	CSZGBLQELAAZIK-NUZBWSBOSA-N	289.306	2.596	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC(F)(F)CC1	65525721	UHVNPHMRDQNMIU-UHFFFAOYSA-N	255.312	2.973	0	50	CFAA	
c1ccc(C2(c3noc(-c4cnc[nH]4)n3)CC2)cc1	20135775	RRZZZHDXFAWXIZ-UHFFFAOYSA-N	252.277	2.540	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cn1	350038433	VFQPCMRAACNBFW-UHFFFAOYSA-N	299.355	2.739	0	50	CFAA	
CCN(CC)C(=O)c1ccc(-c2cc(C)nc(N)n2)cc1	32573474	VNMPGTXDBVKXKL-UHFFFAOYSA-N	284.363	2.516	0	50	CFAA	
C[C@@H]1CN(Cc2nc3ccccc3[nH]2)CC(C)(C)O1	119543358	BFNSOWMRTCMUES-LLVKDONJSA-N	259.353	2.562	0	50	CFAA	
C[C@@H]1CCC[C@H](CC(=O)N2CCC[C@@H](n3cncn3)C2)C1	229437857	ASCIWNSFHMHJMU-QLFBSQMISA-N	290.411	2.658	0	50	CFAA	
Cn1c(CO)cnc1SCCSC(C)(C)C	252480072	BUCYYDSHTMLEIW-UHFFFAOYSA-N	260.428	2.536	0	50	CFAA	
CSCc1cn([C@H]2CCN(Cc3ccccc3)C2)nn1	600971166	VKBBXFHELJICIZ-HNNXBMFYSA-N	288.420	2.588	0	50	CFAA	
CCOC(=O)CSc1nc2ccc(F)c(F)c2o1	34926196	NZZXHQBTINITSU-UHFFFAOYSA-N	273.260	2.761	0	50	CFAA	
Cc1cccc(CC(=O)N2CCC(c3ccnn3C)CC2)c1	124302628	QJTMRDALKLLCLZ-UHFFFAOYSA-N	297.402	2.677	0	50	CFAA	
CCOc1cncc(N2CCC[C@@H]2c2cccnc2)n1	366374069	XUNXJGAHRBJGGP-CYBMUJFWSA-N	270.336	2.612	0	50	CFAA	
CNC(=O)Oc1ccc(C(=O)c2ccccc2)cc1	71766154	YAORLUHMXHKZBQ-UHFFFAOYSA-N	255.273	2.636	0	50	CFAA	
COC(=O)C1(CN(Cc2ccccc2OC)C2CC2)CC1	242164707	WXEATDKXGZJNHE-UHFFFAOYSA-N	289.375	2.613	0	50	CFAA	
CO[C@@H](C)c1nc(-c2nccc3ccccc23)no1	340567144	SRDDVGBMAFARDV-VIFPVBQESA-N	255.277	2.992	0	50	CFAA	
COC[C@@H]1CCN(C(=O)CCCCc2ccccc2)C1	222379637	FZNNRGDQDVIGPH-MRXNPFEDSA-N	275.392	2.894	0	50	CFAA	
CCc1cccc(NC(=O)NC2(CO)CCCC2)c1	83541366	QDLQPYMVEKKWIV-UHFFFAOYSA-N	262.353	2.676	0	50	CFAA	
COCc1cccc(-c2nc(C)nn2CC(F)(F)F)c1	96140948	CKZQMLXOJNSJKT-UHFFFAOYSA-N	285.269	2.962	0	50	CFAA	
COCC[C@H]1CN(Cc2cccc(SC)c2)CCO1	97402455	WNQQMKAGMAZJKR-AWEZNQCLSA-N	281.421	2.646	0	50	CFAA	
Cc1ccc(CN2CCC(CNc3ccncn3)CC2)o1	91636809	SXAOQROYXMXSFX-UHFFFAOYSA-N	286.379	2.702	0	50	CFAA	
O=C(NC1(c2cc(F)cc(F)c2)CC1)[C@H]1CC12CC2	97413276	PFKMTFHPOCFLNZ-GFCCVEGCSA-N	263.287	2.870	0	50	CFAA	
Cc1ccc2nc(CN(Cc3nccn3C)C3CC3)[nH]c2c1	244718737	LQARSSCIGDXXQB-UHFFFAOYSA-N	295.390	2.769	0	50	CFAA	
CC[C@@H](NCC1CCS(=O)(=O)CC1)c1ccccc1F	181024662	SDJSTNLQVPYUHE-OAHLLOKOSA-N	299.411	2.691	0	50	CFAA	
CCn1cc(CN(C)Cc2cc(C(C)C)on2)cn1	252482735	DMOZYZBVWBTOQJ-UHFFFAOYSA-N	262.357	2.646	0	50	CFAA	
COC(=O)c1cc(F)cc(F)c1Br	258839640	WFTFTZLQXBJXRL-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	
CCc1ccc(CN2CCC[C@H](c3ncc[nH]3)C2)nc1	252481596	COYFQBKHCVHTAC-AWEZNQCLSA-N	270.380	2.747	0	50	CFAA	
CCN(Cc1cc(O)ccc1Cl)C[C@H](C)OC	625443315	KJXZYIUHVDFACF-JTQLQIEISA-N	257.761	2.902	0	50	CFAA	
CCCn1ccnc1CNC(=O)c1ccc(Cl)s1	534588375	RWMMZCAIOVRKIR-UHFFFAOYSA-N	283.784	2.938	0	50	CFAA	
O=C(O)C[C@H](NC1CSCCSC1)c1ccccc1	534644867	OFMBROHQSNUEQB-ZDUSSCGKSA-N	297.445	2.641	0	50	CFAA	
Cc1nc(C(=O)NCc2ccc3ccccc3n2)cs1	825317518	OFQZROURUSAFHB-UHFFFAOYSA-N	283.356	2.930	0	50	CFAA	
C[C@@H](Cc1ccsc1)n1cnc2ccncc2c1=O	584886861	JUDAXHHTGTVIBP-JTQLQIEISA-N	271.345	2.657	0	50	CFAA	
Cc1cc(NC[C@@H]2CC(=O)N(C3CC3)C2)nc2ccccc12	828248299	XZZWRGSXIXIEDW-ZDUSSCGKSA-N	295.386	2.966	0	50	CFAA	
CC[C@H](O)Cn1nc(-c2ccccc2)nc1CCSC	824912917	IOHWXSGRCSIYHF-ZDUSSCGKSA-N	291.420	2.622	0	50	CFAA	
CCOC(=O)c1cccc(/C=C/Br)n1	685964544	MEJVMNAJTDDSRH-VOTSOKGWSA-N	256.099	2.624	0	50	CFAA	
Cc1cc(CNc2nc(C(F)(F)F)ns2)cc(O)n1	1548453589	MZEGKJJISYMBTJ-UHFFFAOYSA-N	290.270	2.578	0	50	CFAA	
CCS(=O)(=O)c1cccc(N[C@H]2CCCSC2)c1	170594043	AINLMTMXAOSFMQ-LBPRGKRZSA-N	285.434	2.788	0	50	CFAA	
CCC(C)(C)NC(=O)CN1CCCC(C)(C)CC1	170639842	GMAOSIITPBSKSZ-UHFFFAOYSA-N	254.418	2.803	0	50	CFAA	
Cc1nc(CO[C@@H]2CCN(C(=O)OCC3CC3)C2)cs1	170619735	MFUREVKWICPUSH-CYBMUJFWSA-N	296.392	2.589	0	50	CFAA	
O=S(=O)(NC[C@@H]1CCCc2ccccc21)c1ccco1	188587131	QVPAGOGLEQGCKV-ZDUSSCGKSA-N	291.372	2.678	0	50	CFAA	
NC(=O)C[C@@H]1CCCN(Cc2cc(F)ccc2Cl)C1	189064874	KKFWPVCYMJOURP-JTQLQIEISA-N	284.762	2.567	0	50	CFAA	
O=C(c1ccoc1C1CC1)N1CCc2nc(F)ccc21	585122497	RAUVCMVCTXDWNG-UHFFFAOYSA-N	272.279	2.894	0	50	CFAA	
COC[C@@H](NCc1ccnn1C)c1ccc(Cl)cc1	193282559	RBOIFOWYTDUYSI-CQSZACIVSA-N	279.771	2.551	0	50	CFAA	
CNc1nnc(SCCc2cccs2)s1	195336234	BELATLSHBKAHDD-UHFFFAOYSA-N	257.409	2.976	0	50	CFAA	
Cc1ccc(F)cc1CN[C@H](C)CCN1CCCC1=O	195552854	MYBBGDIGSWBULH-CYBMUJFWSA-N	278.371	2.625	0	50	CFAA	
C=CC(=O)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1	791398938	LVJYXEGNBZQQLU-GFCCVEGCSA-N	285.265	2.791	0	50	CFAA	
COc1cc(C=Cc2ccncn2)cc(OC)c1OC	1857528561	BCZSSOZQEQNEQZ-UHFFFAOYSA-N	272.304	2.673	0	50	CFAA	
Cc1cccc(OC2CN(c3nncc(C)c3C)C2)c1	1857680527	KLTSUPGHWDODEY-UHFFFAOYSA-N	269.348	2.669	0	50	CFAA	
Cc1ncc(Cl)c(N2CCC(N3CCCC3)CC2)n1	1704337514	VADDRFSAYKHJTP-UHFFFAOYSA-N	280.803	2.503	0	50	CFAA	
Cn1c(=O)n(CCc2ccccc2)c2ccccc21	4487872	JLKDHMCVBKJERF-UHFFFAOYSA-N	252.317	2.583	0	50	CFAA	
O=C(CCc1ccc(Cl)cc1)N1CCC[C@@H]1C1(O)CC1	1772806588	HMTPNVLWQNXWEP-CQSZACIVSA-N	293.794	2.789	0	50	CFAA	
O=C(Cn1ccc2cc(Br)ccc21)NC1CC1	11866173	TZPPHGZPOIJVJO-UHFFFAOYSA-N	293.164	2.682	0	50	CFAA	
CN(C)c1ncc2c(n1)CCC[C@@H]2NC1CCCCC1	14979210	RBWCUVOQDWSNQS-AWEZNQCLSA-N	274.412	2.842	0	50	CFAA	
Cc1ccc(-n2nnc(C(=O)NC(C)C)c2C2CC2)cc1	16650010	XOFMMKBXZLZGQK-UHFFFAOYSA-N	284.363	2.591	0	50	CFAA	
O=C(Nc1ccccc1O)c1ccc(NC(=O)C2CC2)cc1	6704550	NWGMMNNPEZGBQM-UHFFFAOYSA-N	296.326	2.993	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(-c4cccnc4)cc3)C[C@@H]2C1	1857691417	KHDLOUWDQQWYTK-BWTSREIZSA-N	294.398	2.951	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1C	398298	ALDOTQLTSDBMCJ-UONOGXRCSA-N	273.332	2.909	0	50	CFAA	
CC(C)[C@H](c1ccc(Cl)cc1)c1noc(C(N)=O)n1	904071316	OUXUFDROEQRZHC-SNVBAGLBSA-N	279.727	2.610	0	50	CFAA	
C[C@H]1CCOCCN1C(=O)c1ocnc1-c1ccccc1	827828582	CEQYGCONSABOKX-LBPRGKRZSA-N	286.331	2.593	0	50	CFAA	
Cc1ccc(C)c(C(=O)N[C@H](CN)C2CCCCC2)c1	127339355	KOAKHWCVGPCAPW-MRXNPFEDSA-N	274.408	2.941	0	50	CFAA	
CCc1[nH]nc(Cl)c1CNC[C@@H](O)CC(C)(C)C	864094586	ZFNQDLBCGXCPLI-VIFPVBQESA-N	273.808	2.512	0	50	CFAA	
CN1Cc2ccccc2[C@@H]1CNCc1ccc2c[nH]nc2c1	865807503	SOCLANRHYFKQJB-SFHVURJKSA-N	292.386	2.839	0	50	CFAA	
CC[C@H](NC(=O)N1CCC=C(Cl)C1)C1CCOCC1	871596556	QCQLAFBJXCUBAJ-ZDUSSCGKSA-N	286.803	2.730	0	50	CFAA	
C[C@@H]1Cc2n[nH]cc2CN(Cc2ccccc2F)C1	952994670	STJBRXUQOJROEY-LLVKDONJSA-N	259.328	2.743	0	50	CFAA	
O=C1N[C@]2(CC[C@@H]3C[C@H]32)C(=O)N1c1ccc2cnsc2c1	1875290735	AUPMAYSNLUQZOW-UQHVFFSPSA-N	299.355	2.521	0	50	CFAA	
FC(F)(F)c1ccc(-c2nc3ncccn3n2)cc1	1875353780	GDTFLXOWIUJEAG-UHFFFAOYSA-N	264.210	2.810	0	50	CFAA	
Cc1cc(NC(=O)NC2([C@@H]3CCCO3)CCC2)sn1	1773307542	WIUDMJJZIXSYCT-JTQLQIEISA-N	281.381	2.675	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(Oc2ccccn2)CC1	39953941	LYGIBBFCSCAULH-UHFFFAOYSA-N	278.352	2.860	0	50	CFAA	in-vitro
Cn1nccc1CNc1nc(C(F)(F)F)cs1	269338633	GMQVUYAKPOSQQV-UHFFFAOYSA-N	262.260	2.508	0	50	CFAA	
Cc1ccc([C@H](C)NC2CSCCSC2)cn1	584887047	SYSJOANGMVBMRV-NSHDSACASA-N	268.451	2.889	0	50	CFAA	
O=C(O)CC1CCN(C[C@H](O)c2cccc(Cl)c2)CC1	833215023	VBDWTSQKJVRORJ-AWEZNQCLSA-N	297.782	2.560	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)COc2ccc(C)cc2)cc1	58995	UPGMAYSMLPKTHY-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
O=C(COc1ccc(Cl)cc1)Nc1cccnc1	342472	OZJHZKCVDFOSNG-UHFFFAOYSA-N	262.696	2.753	0	50	CFAA	
CC(C)(C)[C@H]1CCc2nnc(Cn3ccnc3)n2CC1	2100477117	GVRDPZILPPDCHT-LBPRGKRZSA-N	273.384	2.522	0	50	CFAA	
FC(F)c1cc(N2CCN(C3CCCCC3)CC2)ncn1	2325764468	QSDHCBVUQGVACV-UHFFFAOYSA-N	296.365	2.869	0	50	CFAA	
C[C@@H](O)CC1CCN(C(=O)CCc2ccccc2)CC1	2325782011	NEJIPFNWYYIUQO-CQSZACIVSA-N	275.392	2.629	0	50	CFAA	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	29185	MEPGZXMSAHELSU-JTQLQIEISA-N	273.785	2.903	0	50	CFAA	
COc1ccc([C@H](O)Cc2nc3ccccc3n2C)cc1	292977	NJYBLCDTNDWAFA-MRXNPFEDSA-N	282.343	2.858	0	50	CFAA	
Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2	374472	UAXNGJFJZHAKCY-UHFFFAOYSA-N	287.388	2.534	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1	434786	USGOUVPJEDUBND-UHFFFAOYSA-N	270.288	2.603	0	50	CFAA	
CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)O)c12	533170	ITYIGANVZLOJTB-JTQLQIEISA-N	290.315	2.906	0	50	CFAA	
CCOC(=O)c1nc(-c2cccc(Cl)c2)no1	1384049	WIJSONSWHMEIAC-UHFFFAOYSA-N	252.657	2.567	0	50	CFAA	
Clc1cncc(Cl)c1I	2243486	DEXLTMBFLWCGNF-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	
O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C1CC1	4754952	FULBNNDIRWGGKA-UHFFFAOYSA-N	284.311	2.987	0	50	CFAA	
C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(Cl)c1	6746677	GPYBFNICGNNTLU-SECBINFHSA-N	292.722	2.690	0	50	CFAA	
Cc1nn(C(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1C	10155583	GNZZETLZJIDXSL-UHFFFAOYSA-N	297.358	2.845	0	50	CFAA	
COc1ccccc1-c1cc(=O)n2c(nc3ccccc32)[nH]1	100136764	QOTONXFMGQZUKV-UHFFFAOYSA-N	291.310	2.851	0	50	CFAA	
CCOCCC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1	67654744	CWYQRSXZABVNDJ-CQSZACIVSA-N	297.782	2.667	0	50	CFAA	
CCN1CCN(C(=O)CCSc2ccc(C)cc2)CC1	20385650	QEFPFJIHDNQNLG-UHFFFAOYSA-N	292.448	2.641	0	50	CFAA	
O=C1CCN(Cc2ccccc2)CC[C@H]1Br	114069137	CDLXBQIIASVBAU-GFCCVEGCSA-N	282.181	2.615	0	50	CFAA	
CN(Cc1ccc(CO)o1)Cc1cccc2ncccc12	65387885	PZTMYHRVPSVGPT-UHFFFAOYSA-N	282.343	2.952	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)NCc2cc(C)n[nH]2)c1	65432387	JDRFPEZJZQAQEK-UHFFFAOYSA-N	271.364	2.584	0	50	CFAA	
CNc1nnc(SCc2cn3ccsc3n2)s1	171411404	PBKQOXRUUQDXTH-UHFFFAOYSA-N	283.407	2.581	0	50	CFAA	
O[C@H](C[C@H]1CCCCCN1C[C@H]1CCOC1)c1ccco1	252477052	HHSFVANVNJSTHU-BZUAXINKSA-N	293.407	2.984	0	50	CFAA	
CC(C)N(C[C@@H]1C[C@H]1C)C(=O)CC[C@H]1CCCO1	252511391	GHOOAFWIFAYGJC-HZSPNIEDSA-N	253.386	2.839	0	50	CFAA	
Cc1ccc(NC(=O)c2cn(C)nc2C)cc1Cl	2760151	GKJDVIJMMZULLF-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)c1cccc(O)c1	77457700	CMDPVIRVRNVXEO-CQSZACIVSA-N	277.364	2.814	0	50	CFAA	
N=C(O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1	328606741	SSJWAMMGPFPVDR-AAEUAGOBSA-N	275.283	2.624	0	50	CFAA	
Nc1cc(Oc2ncc(Br)cc2F)ccn1	217823593	AFWSSJQSHOWSRV-UHFFFAOYSA-N	284.088	2.753	0	50	CFAA	
CCCc1cc(N(C)C[C@H]2CCCCO2)n2nccc2n1	72140186	HFJVKRADFIJDLV-CQSZACIVSA-N	288.395	2.687	0	50	CFAA	
Cc1cc(C[C@H](C)n2ccnc2-c2ccccn2)[nH]n1	72438949	VLYSJTULVWIPAU-LBPRGKRZSA-N	267.336	2.780	0	50	CFAA	
CSc1cccc(F)c1CNC(=O)[C@@H]1[C@@H]2CCCO[C@H]21	375927381	MOOWRVWACMEAIA-CUOATXAZSA-N	295.379	2.589	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)nc1	336206540	VDCRNXDPWXABIJ-AWEZNQCLSA-N	282.343	2.720	0	50	CFAA	
O=C(O)CN1CCC[C@@H](CCc2ccc(F)c(F)c2)C1	71754664	YJSXECOWDMFIQR-LBPRGKRZSA-N	283.318	2.694	0	50	CFAA	
COc1ccc(Cc2noc([C@@H]3CC[C@H](C)O3)n2)cc1	129196110	BCSIVEQPNPNAJC-GWCFXTLKSA-N	274.320	2.909	0	50	CFAA	
CCc1nc(N[C@@H](C)C(=O)O)c2cc(CC)sc2n1	41090308	UDLGBHRTJBOYMF-ZETCQYMHSA-N	279.365	2.701	0	50	CFAA	
COc1ccccc1-n1nc(C)nc1Cc1cccnc1	220344379	PDEAFNLDFRHPAU-UHFFFAOYSA-N	280.331	2.570	0	50	CFAA	
CO[C@H](C)c1cccc(-c2cnc3nnc(C)n3c2)c1	426484851	RHNGDOYSINWOGY-SNVBAGLBSA-N	268.320	2.807	0	50	CFAA	
CCCc1nnc(N2CC(Oc3cccc(Cl)c3)C2)o1	95385549	WOEHQKWYBARARY-UHFFFAOYSA-N	293.754	2.943	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C1CCSCC1	244811607	SHSAUBIZFMUVCN-UHFFFAOYSA-N	267.442	2.787	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1CC=CCC1	247809925	BXOLUAPGZRGKJH-QPSCCSFWSA-N	291.391	2.675	0	50	CFAA	
CCSC[C@@H](C)NCC1(CN2CCCC2)CC1	534675291	IHHZKHLLDJPGKY-CYBMUJFWSA-N	256.459	2.594	0	50	CFAA	
CCN1C[C@@H](CN(C)c2ccc3ccccc3n2)CC1=O	823102701	WUUUTRGANFAWIO-CYBMUJFWSA-N	283.375	2.539	0	50	CFAA	
COC(=O)N1CCCC[C@@H]1C(=O)NCCCC1CCCC1	584899657	CVJFYMHGDPFOHO-CQSZACIVSA-N	296.411	2.694	0	50	CFAA	
CCOCC(=O)N(C)CC1(N2CCCCC2)CCCCC1	584888583	GTIVGMMHOFUGFZ-UHFFFAOYSA-N	296.455	2.670	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2cc(C(F)F)[nH]n2)cn1	584897903	GOYTXEMFCFOZSY-MRVPVSSYSA-N	280.278	2.542	0	50	CFAA	
COc1cc(NC(=O)c2ccc3nc(C)[nH]c3c2)ccc1O	952990441	VJKBXQCBEGZGRY-UHFFFAOYSA-N	297.314	2.838	0	50	CFAA	
Cc1ccc(COc2ccc(C(=O)N(C)CCO)cc2)cc1	304255049	AKWAMARBCMXPOG-UHFFFAOYSA-N	299.370	2.638	0	50	CFAA	
C[C@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@]1(O)C1CCC1	1565507240	DDSDFOJYZLDLLC-IFXJQAMLSA-N	299.414	2.728	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@@](C)(O)C1CCCCC1	170611515	VZCNXVXPPSRXAK-OAHLLOKOSA-N	265.353	2.649	0	50	CFAA	
COc1ccc2c(c1NC(=O)c1cnnc(C)c1)CCC2	190842682	QJFWJKPTIHXIEQ-UHFFFAOYSA-N	283.331	2.535	0	50	CFAA	
CCc1nc(C)cc(N[C@H]2COc3cc(OC)ccc3C2)n1	672244488	KKACVDQUMBABLK-CYBMUJFWSA-N	299.374	2.772	0	50	CFAA	
Cc1noc(C)c1CCC(=O)Nc1cc([C@H]2C[C@@H]2C)n[nH]1	194565308	TVJGCUZAQGOMLQ-UFBFGSQYSA-N	288.351	2.709	0	50	CFAA	
C=CC(=O)NC[C@@H]1CCN(c2cc(Cl)ccc2C)C1	791346712	XTEIIYQUOIBURT-LBPRGKRZSA-N	278.783	2.777	0	50	CFAA	
COc1ccc(-c2c[nH]nc2C(=O)O)c2ccc(C)nc12	1506420534	HRHIJIFVQQDOEC-UHFFFAOYSA-N	283.287	2.640	0	50	CFAA	
Cc1nc([C@@H]2CCCN2c2ncc(Cl)cc2F)no1	408098665	HDLNXCYWVQSKDF-JTQLQIEISA-N	282.706	2.907	0	50	CFAA	
O=C(Cc1ccccc1Cl)NCc1ccccn1	1052390	WJPNHADDKYSBDM-UHFFFAOYSA-N	260.724	2.594	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1ccc(Br)s1	2574865	KWUYZYHIQKPORJ-UHFFFAOYSA-N	298.227	2.587	0	50	CFAA	in-vitro
Cc1nc(N2CCSCC2)c2ccsc2n1	1704337136	WFZKCGDGYBHCOH-UHFFFAOYSA-N	251.380	2.553	0	50	CFAA	
O=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1	475858	WXPMWHWNOBJOKR-AATRIKPKSA-N	259.696	2.782	0	50	CFAA	
Cc1coc2c(C)c3oc(=O)c(CCC(N)=O)c(C)c3cc12	1565524133	BDUJWVDJXZRYPW-UHFFFAOYSA-N	299.326	2.882	0	50	CFAA	
Clc1cnc(N2CCC[C@H](OCC3CC3)C2)nc1	390835599	RWPOGWKWUDLSLN-LBPRGKRZSA-N	267.760	2.525	0	50	CFAA	
COCCN1CCN(C[C@H](C)CCC=C(C)C)CCC1=O	12000177	KNGJKEHMVUYHPE-MRXNPFEDSA-N	296.455	2.550	0	50	CFAA	
CC(C)N1CCC(NC(=O)CCc2ccccc2)CC1	12382499	DFYWQDSXALNIRR-UHFFFAOYSA-N	274.408	2.608	0	50	CFAA	
CCOc1ccc(C(=O)NCc2cccnc2)cc1C	13582242	DWZPAWFQLAQAKR-UHFFFAOYSA-N	270.332	2.719	0	50	CFAA	
O=C(c1cc(F)ccc1Br)N1CCCC1	16159686	VLSARSUANLDDJO-UHFFFAOYSA-N	272.117	2.824	0	50	CFAA	
CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1	19537704	IZRMMAFVFMFKSJ-UHFFFAOYSA-N	294.398	2.593	0	50	CFAA	
CNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1	4295489	NOGDJCUSTNXIOS-UHFFFAOYSA-N	287.363	2.713	0	50	CFAA	
CCCOc1ccc2[nH]cc(C3=CCNCC3)c2n1	1894220	KWQWBZIGHIOKIO-UHFFFAOYSA-N	257.337	2.728	0	50	CFAA	in-vitro
Cc1ccc(OCCNC[C@@H](C)O)c(Cc2ccccc2)c1	4832068	FCQDLKIFZHHNGS-MRXNPFEDSA-N	299.414	2.935	0	50	CFAA	
CC(=O)c1cnc2nc(SCc3ccccc3)nn2c1C	4502375	ZUVWWXDPWJCBNW-UHFFFAOYSA-N	298.371	2.928	0	50	CFAA	
COc1ccc(OCCC(=O)NC2CCCCC2)cc1	616119	LGQRCJUPZSHCHK-UHFFFAOYSA-N	277.364	2.913	0	50	CFAA	
Cc1cc(-c2nccn2[C@H](C)c2cnn(C)c2)ccc1O	1875243354	CYMDKGIWSSDZQM-GFCCVEGCSA-N	282.347	2.907	0	50	CFAA	
CC1=CC[C@H]2CN(c3cc(C(=O)NC4CC4)ccn3)C[C@H]2C1	247840272	PLHHSYMINRWGJI-LSDHHAIUSA-N	297.402	2.766	0	50	CFAA	
Cc1nc(N[C@@H]2C[C@H](C)O[C@H]2C)cc(-c2ccccn2)n1	1875269385	LJVSMOOOKIHMJF-COPLHBTASA-N	284.363	2.825	0	50	CFAA	
Fc1ccc2nc(N3CC[C@H]4[C@H](C3)C4(F)F)[nH]c2c1	1875271989	NUYRFWZMFLCJTC-IUCAKERBSA-N	267.254	2.793	0	50	CFAA	
Cc1nc(-c2ccc(OC[C@H]3C[N@]3C3CCC3)cc2)no1	1875379046	MIFNQCORBBYRLZ-AUUYWEPGSA-N	285.347	2.661	0	50	CFAA	
Cc1nsc(C)c1CN=c1[nH]c2ccccc2[nH]1	1875342390	PENZCHLTWSFYPJ-UHFFFAOYSA-N	258.350	2.670	0	50	CFAA	
Cc1ocnc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1	181867057	FXZKOYRWXRSZPN-UHFFFAOYSA-N	280.667	2.587	0	50	CFAA	
O=C1CCc2ccccc2CN1Cc1cscn1	2100478122	SYQGJLJOINCJJC-UHFFFAOYSA-N	258.346	2.618	0	50	CFAA	
CN1CCCC[C@@H](Nc2cncc(-c3ccccc3)n2)C1=O	2325807182	GPTYXISDYZFCGE-CQSZACIVSA-N	296.374	2.566	0	50	CFAA	
Clc1nccnc1NC[C@H]1COc2ccccc2C1	891591823	GQWOVCNDLPILLX-JTQLQIEISA-N	275.739	2.793	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)NC[C@@H]1CCCO1	61373	LEHZJBIFOVUGTP-ZDUSSCGKSA-N	286.331	2.559	0	50	CFAA	
COc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1	132514	UOLKMWOURVGYPW-UHFFFAOYSA-N	274.295	2.885	0	50	CFAA	
O=C(Cc1ccccc1)Nc1cccc(C(=O)O)c1	151360	JGBFNIWZGCHZMG-UHFFFAOYSA-N	255.273	2.566	0	50	CFAA	
COc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1	342932	OJWGTYNLVIETLZ-OLZOCXBDSA-N	277.320	2.525	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	7597113	BZKQEBXPJIDAGR-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
COc1ccc([C@H](O)[C@H](C)N[C@@H](C)c2cccnc2)cc1	222113580	VKSOMXKVWZBIDT-GDZNZVCISA-N	286.375	2.863	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100796764	VPTSPCQPEXENCW-ZNIXKSQXSA-N	291.322	2.820	0	50	CFAA	
C[C@H](NS(=O)(=O)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2	101707340	LLOKTZVCQBGMFV-PWNZVWSESA-N	279.405	2.790	0	50	CFAA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2c(c1)CCC2	100796933	IEXCBTAXSOJEJO-UGQVUOCMSA-N	297.354	2.637	0	50	CFAA	
c1ccc([C@@H](CCn2cncn2)NC2CCCC2)cc1	65396114	SGTJXPOVUVKHOR-MRXNPFEDSA-N	270.380	2.942	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)N(C)CCc2cn[nH]c2)c1	65488182	KJZWAIILKQZVQA-UHFFFAOYSA-N	285.391	2.660	0	50	CFAA	
Cc1nc([C@@H](C)N(C)Cc2[nH]cnc2C)c(C)s1	65509209	VIBSGLMALHQJEG-SECBINFHSA-N	264.398	2.984	0	50	CFAA	
OCC[C@@H]1CN(CC2CCCCC2)CCN1C1CCCC1	20419342	CHTBCENFLGVKFC-GOSISDBHSA-N	294.483	2.878	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2cnc(C(C)C)nc2)cc1	279965738	ODVRMRBJHMKECK-UHFFFAOYSA-N	298.346	2.811	0	50	CFAA	
CCn1ccc(CN(C)CC(=O)Nc2ccc(F)cc2)c1	252485544	GYJKAOHPVLISTG-UHFFFAOYSA-N	289.354	2.718	0	50	CFAA	
Cc1nc2ccc(NCc3cccc4cccnc34)nn2n1	252497348	QEPMAFXZUGQRNZ-UHFFFAOYSA-N	290.330	2.593	0	50	CFAA	
Cc1n[nH]c2c1[C@@H](c1ccccc1Cl)CC(=O)N2	35476231	BLCXZOYAMSYIFL-SECBINFHSA-N	261.712	2.846	0	50	CFAA	
Cn1nc(C2CCCC2)cc1NC(=O)Cc1ccoc1	120734017	BCLVJWLLCKSGPC-UHFFFAOYSA-N	273.336	2.852	0	50	CFAA	
COC(=O)c1ccn(COc2ccc(C(C)C)cc2)n1	2536987	XZQDMLCFFDITJN-UHFFFAOYSA-N	274.320	2.830	0	50	CFAA	
CC(=O)N1CC[C@H](Nc2cnn(C)c2C)c2ccccc2C1	329421674	HGCHIRLKGFFZSQ-INIZCTEOSA-N	298.390	2.634	0	50	CFAA	
CCCc1noc(COc2cccc3cnoc23)n1	72162415	JUKSFSMBXDCXNI-UHFFFAOYSA-N	259.265	2.742	0	50	CFAA	
CCNc1nnc(SCc2cccc(OC)n2)s1	171990224	LKUHUUCWXHYPGS-UHFFFAOYSA-N	282.394	2.666	0	50	CFAA	
Brc1ccc(OCCn2cccn2)cc1	38537499	BRGYKVOROQGFLJ-UHFFFAOYSA-N	267.126	2.725	0	50	CFAA	in-vitro
CC(C)Cc1nc(=N[C@H](C)c2cncc(F)c2)s[nH]1	357710872	VLDGFUHAFLIIIU-SECBINFHSA-N	280.372	2.866	0	50	CFAA	
Cc1n[nH]c(C)c1CN1CCC[C@H]1c1cccnc1	335996916	BLGIXEHENUORQU-HNNXBMFYSA-N	256.353	2.759	0	50	CFAA	
CC1(c2nc(-c3ccc(O)c(F)c3)no2)CCC(=O)CC1	331673498	OILJUFFDYFHUNI-UHFFFAOYSA-N	290.294	2.982	0	50	CFAA	
NCc1ccc(NC(=O)OCc2ccccc2)cc1	37222910	UALUWRGVSASGFQ-UHFFFAOYSA-N	256.305	2.894	0	50	CFAA	
Cc1noc(C)c1-c1noc([C@H]2CCC(C)(C)O2)n1	333223032	MQOFBIUTNJYNEN-SECBINFHSA-N	263.297	2.972	0	50	CFAA	
COCc1cc(C(=O)N2CC[C@@H]2c2ccccc2F)no1	374034315	RUEYCBGUDPVFTL-CQSZACIVSA-N	290.294	2.547	0	50	CFAA	
CCOc1cccc([C@H](C)NCc2c(C)nnn2CC)c1	449108959	UNGWYXWLGZXBMZ-LBPRGKRZSA-N	288.395	2.856	0	50	CFAA	
O=C1NC(=O)[C@@H](c2cc(Cl)c(Cl)cc2Cl)N1	44124600	NYUIUXPGGISVMB-SSDOTTSWSA-N	279.510	2.527	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2COc3ccccc32)s1	194854248	KPCNUZCGDUFVHE-LLVKDONJSA-N	259.330	2.920	0	50	CFAA	
CCOc1cccnc1C(=O)Nc1ccc(F)cc1OC	177578514	GDMQHVFJJRFNHP-UHFFFAOYSA-N	290.294	2.880	0	50	CFAA	
CCc1c(-c2ccc(OCCOC)cc2)cnn1C	426548512	LRINIVBGYSBMGW-UHFFFAOYSA-N	260.337	2.675	0	50	CFAA	
O=C(O)[C@@H]1CN(C/C=C/c2ccccc2)C[C@H]1C1CC1	92065726	XNBKYCCBDLPWCT-YOSLTCIPSA-N	271.360	2.742	0	50	CFAA	
COc1cccc(C(=O)N2CCCO[C@@H](C(C)C)C2)c1	294222885	DFNWCUVUYOFXPU-OAHLLOKOSA-N	277.364	2.582	0	50	CFAA	
OCCCc1ccc2oc(-c3cccnc3)nc2c1	91678161	WMDYNGXXFGFJFP-UHFFFAOYSA-N	254.289	2.815	0	50	CFAA	
CC1(C)C[C@H](NC(=O)c2cc(Cl)c[nH]2)C(C)(C)O1	183040951	MYZJZZVSTRBJMN-JTQLQIEISA-N	270.760	2.744	0	50	CFAA	
Cc1ccccc1[C@@H](C)c1noc(C2CCNCC2)n1	252483917	FKYIJEQQUDBLDX-GFCCVEGCSA-N	271.364	2.997	0	50	CFAA	
CCCC1(CNC(=O)N(C)Cc2nnc(CC)o2)CCC1	534654490	RIGAPBOGCOZLMF-UHFFFAOYSA-N	294.399	2.744	0	50	CFAA	
O=c1ccccn1-c1ccc(Br)cc1	616568027	XGVIXGUOBJCSMK-UHFFFAOYSA-N	250.095	2.600	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCC(CN2CCCC2)CC1	361796393	NRHBBTROPQBYMV-UHFFFAOYSA-N	292.345	2.663	0	50	CFAA	
COCC1(CNC(=O)Cc2cccc(Cl)c2)CCC1	282607004	IYOXCWFWQVGZJO-UHFFFAOYSA-N	281.783	2.815	0	50	CFAA	
CC(C)n1nccc1NC(=O)N[C@H](C)Cc1cccnc1	299767395	KMLJFLHOAWVAMJ-GFCCVEGCSA-N	287.367	2.612	0	50	CFAA	
CCN1CCC[C@@H]1CN1CCCN(c2ccccc2)CC1	670439112	RRQQEADLXRZESG-GOSISDBHSA-N	287.451	2.683	0	50	CFAA	
CC[C@@H](NCc1ncnn1CC)c1nc(C)c(C)s1	952867251	KQFCRXBJFXAJPN-LLVKDONJSA-N	279.413	2.612	0	50	CFAA	
CC(C)=CCN1CCC[C@@H](CNC(=O)C2CCC2)C1	952961903	NSAJUOIVTJHGKN-AWEZNQCLSA-N	264.413	2.581	0	50	CFAA	
CC(=O)Nc1nc(C(=O)N2CC[C@@H](C)C(C)(C)C2)cs1	273761116	WYMFNLPGKJISNF-SECBINFHSA-N	295.408	2.610	0	50	CFAA	
CC[C@H](NC[C@H](C)[S@](C)=O)c1ccccc1F	170593062	RUVLDPYXCXHSNK-SVKFGRERSA-N	257.374	2.633	0	50	CFAA	
C[C@@H]1COc2ccccc2N1C(=O)c1cnn(C2CC2)c1	636932769	JWXONXWYKHWWDI-LLVKDONJSA-N	283.331	2.646	0	50	CFAA	
Cc1ncccc1CNC[C@H]1CCO[C@@H]1C(C)(C)C	189236112	ZZKPSJSIVYUICW-CABCVRRESA-N	262.397	2.931	0	50	CFAA	
CCc1nccn1[C@H]1CCCN(C[C@@H]2CCC=CO2)C1	193916490	GREDNBBARQQPKF-GJZGRUSLSA-N	275.396	2.775	0	50	CFAA	
C[C@@H](CNc1nc(Cl)[nH]c2ncnc1-2)c1ccncc1	1655741186	PDAAJSABIIPOHV-QMMMGPOBSA-N	288.742	2.569	0	50	CFAA	
CC1(C)CCc2nnc([C@H]3Cc4ccccc4O3)n2C1	1616037922	HEJXIFPDSJIBNC-CYBMUJFWSA-N	269.348	2.927	0	50	CFAA	
COc1ccc(OC)c(NC(=S)NC2CCCC2)c1	307406	AHXSRRAJWMZLNY-UHFFFAOYSA-N	280.393	2.933	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2cnc3nncn3c2)cc1	1506409924	VIBHYLVFHFJYJD-LLVKDONJSA-N	268.320	2.889	0	50	CFAA	
Cc1ccc(OC2CN(C3CSCCSC3)C2)cc1	1506421395	PGCSMWSJKKHGQL-UHFFFAOYSA-N	295.473	2.907	0	50	CFAA	
CCCC(=O)Nc1cc(Cl)ccc1N1CCOCC1	556447	COWHCMYJBRFJQS-UHFFFAOYSA-N	282.771	2.915	0	50	CFAA	
CCCCN(Cc1cccnc1)Cc1n[nH]c(CC)n1	1529105201	YEECSBBRQYSPIN-UHFFFAOYSA-N	273.384	2.564	0	50	CFAA	
CCC1(CNC(=O)c2cnn3c2CCCC3)CCC1	127463852	SWQOBRSSASSIHA-UHFFFAOYSA-N	261.369	2.530	0	50	CFAA	
CN(C)c1nc(N[C@H]2CCc3ccccc32)ncc1F	1704305988	SRJKMHFAKWHFBJ-ZDUSSCGKSA-N	272.327	2.781	0	50	CFAA	
O=Cc1cn(CC(=O)NCc2ccccc2)c2ccccc12	468907	RCHKEJKUUXXBSM-UHFFFAOYSA-N	292.338	2.770	0	50	CFAA	
CCN(CC)c1ncccc1CNC(=O)c1cccs1	12582375	OJKJSRKUYUIWJS-UHFFFAOYSA-N	289.404	2.919	0	50	CFAA	
C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccon1	12380968	GHKOSPSZJQZGMP-QMMMGPOBSA-N	266.684	2.734	0	50	CFAA	
CC(C)C(=O)[C@@]1([C@H](C)CC(=O)O)CC[C@@H](C)C(=O)C1	14413268	ZIOCYJNRYIRTQD-HFAKWTLXSA-N	268.353	2.698	0	50	CFAA	
COc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1	18169354	JSCDQNGJAQOHAI-STQMWFEESA-N	291.734	2.717	0	50	CFAA	
COc1ccccc1OCC(=O)NCc1ccccc1C	5089870	NEJRQWXBTMNZPP-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
COc1cc(-c2cnc3cc(F)ccc3c2)nc(OC)n1	1857718910	ZHZDPAKOSCQNDP-UHFFFAOYSA-N	285.278	2.848	0	50	CFAA	
CCn1cncc1CN[C@H]1CCOc2c(F)cccc21	418005993	BKYVQIYLCXFXDA-AWEZNQCLSA-N	275.327	2.656	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1c(F)cccc1Cl	237955781	KWNLPRVGIXKUKS-GARJFASQSA-N	296.773	2.532	0	50	CFAA	
Cc1nsc(NC[C@@H]2CCCC[C@@H]2N2CCCC2)n1	952992119	ASKKBTGBHZRZIV-STQMWFEESA-N	280.441	2.913	0	50	CFAA	
CC(=O)c1cc(F)c(N2C[C@@H]3CCOC[C@H]3C2)c(F)c1	1875295193	STLDMSQSFZIIPR-CMPLNLGQSA-N	281.302	2.640	0	50	CFAA	
COc1cccc2cc(OC[C@H]3C[N@@]3C3CCC3)cnc12	1875380120	FVAUSMUVTKLLJB-KUHUBIRLSA-N	284.359	2.859	0	50	CFAA	
COc1cc(C(=O)Nc2cncc(C(C)C)c2)sn1	888236702	CFNBYDLBXCJFML-UHFFFAOYSA-N	277.349	2.922	0	50	CFAA	
CC(C)c1cccc(COC(=O)CO[C@H]2CCOC2)c1	1774476587	YQMNYGJMYPZAEY-HNNXBMFYSA-N	278.348	2.659	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1O	1776002987	PFGQELDEBOZTJR-NXEZZACHSA-N	297.738	2.875	0	50	CFAA	
O=C(NCCN1CCCCCC1)c1cc(O)ccc1Cl	278504457	AUMDSADWQJLKLO-UHFFFAOYSA-N	296.798	2.651	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)Cc2cccs2)cc1	31730	XLKOUNADQYVPDZ-UHFFFAOYSA-N	288.372	2.912	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)n2cnc3ccccc32)cc1	183816	VIXQZOKXJJCBQM-UHFFFAOYSA-N	279.299	2.683	0	50	CFAA	
CCOc1ccc(NC(=O)c2ccccc2N)cc1	198413	BSWXUOKYYNLILZ-UHFFFAOYSA-N	256.305	2.920	0	50	CFAA	
O=S(=O)(Cc1ccccc1)NCc1ccc(Cl)cc1	319077	OXGSQFPYOHAZFX-UHFFFAOYSA-N	295.791	2.960	0	50	CFAA	
Cc1cnn(-c2cc(Oc3ccccc3)ncn2)c1	341038	WXCSGGUISPEQAE-UHFFFAOYSA-N	252.277	2.763	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(N)cc2OC)cc1	569990	FUZYSKTXEVKACX-UHFFFAOYSA-N	272.304	2.538	0	50	CFAA	
O=C1NCCC[C@@]12CCCN2Cc1c(F)cccc1Cl	2356146927	AISIYBNAMJDCGQ-OAHLLOKOSA-N	296.773	2.724	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C[C@@H](O)c2ccccc2)on1	222039505	UJPYNEKCQBOWSF-LSDHHAIUSA-N	272.348	2.854	0	50	CFAA	
Cc1c(C(=O)Nc2nncs2)oc2ccccc12	8300477	HKBOFOZFSVJVFG-UHFFFAOYSA-N	259.290	2.845	0	50	CFAA	
COc1ccc(S(=O)(=O)NC(C)C)cc1C(C)C	8558747	LPFUCXNXEVKDPP-UHFFFAOYSA-N	271.382	2.505	0	50	CFAA	
C[C@@H]1Oc2ccccc2[C@H](NCc2ccccc2)[C@@H]1O	102196809	BXDXXMHVUIZCKR-AFAVFJNCSA-N	269.344	2.659	0	50	CFAA	
COc1cccc([C@H](C)N(C)Cc2ccc(CO)o2)c1	65387970	TWKXUSPBLHFVDD-LBPRGKRZSA-N	275.348	2.974	0	50	CFAA	
OCCC1(CCO)c2ccccc2-c2ccccc21	169516595	CGHSIBHHORUFBI-UHFFFAOYSA-N	254.329	2.718	0	50	CFAA	
Cc1cccc(CN2CCCN(C(=O)C3CC3)CC2)c1C	119052845	QDCLAXXVLLVPKT-UHFFFAOYSA-N	286.419	2.748	0	50	CFAA	
COCCc1nc(CN[C@@H](C)c2c(C)cccc2C)no1	351591010	AMUAPYDUMGDTQH-ZDUSSCGKSA-N	289.379	2.726	0	50	CFAA	
O=C(C[C@H]1CCOC1)N1CCC[C@H]1Cc1ccccc1	352168118	PJFAEQGEEXDICX-CVEARBPZSA-N	273.376	2.647	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cnn2c(C(F)F)cc(C)nc12	2769508	OTIDICCEUXPXFF-SSDOTTSWSA-N	282.294	2.504	0	50	CFAA	
CN(C)C(=O)N1CCCC[C@@H]1CCc1cccc(O)c1	72149583	RUIJFRDGWNXHDU-CQSZACIVSA-N	276.380	2.861	0	50	CFAA	
CC[C@H]1CCN1Cc1nc2c(s1)CN(C(C)C)CC2	430184506	AWVVZDGUYZDUDB-LBPRGKRZSA-N	279.453	2.894	0	50	CFAA	
COc1cc(CN2CC[C@H](N)C2)c(Cl)cc1OC(C)C	215346005	CWNOCFPAYQBANA-LBPRGKRZSA-N	298.814	2.669	0	50	CFAA	
CC(=O)c1ccc(N2CCC3(CCOCC3)[C@@H]2C)nc1	253430344	QLPCDOYPQHKDJX-ZDUSSCGKSA-N	274.364	2.680	0	50	CFAA	
Cc1cc(N2CCc3ncccc3C2)n2nc(C)c(C)c2n1	72459075	WBKTYBGQYCMCLZ-UHFFFAOYSA-N	293.374	2.612	0	50	CFAA	
C=CC(=O)N(C[C@@H]1CCCO1)C1CCC(C)CC1	328600584	YVBOEFODEWCUMB-RUXDESIVSA-N	251.370	2.759	0	50	CFAA	
C[C@H](C[S@@](=O)Cc1noc(C2CC2)n1)c1ccccc1	359407039	IQAQCSUMFLZXQA-BIBXISHDSA-N	290.388	2.999	0	50	CFAA	
CC[C@@H](C(=O)Nc1nc(C)cc(C)n1)c1c(C)noc1C	330910134	GPXPNZDKTNNSPR-GFCCVEGCSA-N	288.351	2.831	0	50	CFAA	
CCSCCn1cnc2c(Cl)cccc2c1=O	362449407	TWQYEISSMCGORB-UHFFFAOYSA-N	268.769	2.803	0	50	CFAA	
Cc1nc(CN2CCC([C@@H](C)N3CCCC3)CC2)co1	72476232	OUVXNWQNAOJBMO-CYBMUJFWSA-N	277.412	2.679	0	50	CFAA	
COc1ccc(C)nc1NC(=O)NC[C@@H]1Cc2ccccc21	126924803	RWQLAVFPKIGXMC-ZDUSSCGKSA-N	297.358	2.860	0	50	CFAA	
O=C(Cn1c(-c2ccccc2)nc2ccccc21)NC1CC1	32497983	QCOVOVBXNQYKPK-UHFFFAOYSA-N	291.354	2.982	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](c2cccc(F)c2)C1	34927143	PFQATTVCUBACQW-JSGCOSHPSA-N	295.354	2.769	0	50	CFAA	
O=C(C[C@@H]1CC[C@@H]2C[C@H]12)N1CCCC[C@@H]1c1ncon1	333378165	AVIUFNOOGQMOSC-MROQNXINSA-N	275.352	2.559	0	50	CFAA	
O=C(C[C@@H]1CC[C@@H]2C[C@@H]12)N1CCCC[C@@H]1c1ncon1	333378170	AVIUFNOOGQMOSC-YVECIDJPSA-N	275.352	2.559	0	50	CFAA	
CC(=O)N1CCC[C@H]1c1nc(C)c(Br)s1	72343538	GWQARNCIVGROQL-QMMMGPOBSA-N	289.198	2.897	0	50	CFAA	
C=Cn1cc(C(=O)N(C)[C@@H](CC)c2cccnc2)cn1	71754803	CJQMPFIKHVYQMA-AWEZNQCLSA-N	270.336	2.602	0	50	CFAA	
CO[C@H](C)CCC(=O)Nc1cccc(C)c1C(C)=O	157870851	NTQJMKWXSUPAMO-LLVKDONJSA-N	263.337	2.951	0	50	CFAA	
CC[C@@H](NCc1cccc(CS(C)(=O)=O)c1)C1CCC1	449116704	QPAFTJQJQYKDAV-MRXNPFEDSA-N	295.448	2.900	0	50	CFAA	
Cc1cn2c(n1)[C@H](CNC(=O)c1ccoc1C1CC1)CCC2	239869326	CYHHQOCDTVPCJT-ZDUSSCGKSA-N	299.374	2.969	0	50	CFAA	
Cc1ccc(Cc2noc([C@H]3CCCOC3)n2)s1	289136889	NQOAXHLHRLQSJA-JTQLQIEISA-N	264.350	2.924	0	50	CFAA	
O=C(NCCn1ccc2cc(Cl)ccc21)N1CCC1	286789709	IANYIYIOAYOCJX-UHFFFAOYSA-N	277.755	2.710	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)c1cccc(C(F)(F)F)c1	48659070	DIEHTLCJNOSQLJ-JTQLQIEISA-N	287.281	2.862	0	50	CFAA	
Cc1cccc2c(=O)n([C@@H](C)Cc3cccnc3)cnc12	42437815	ZPCIVSKONCIVBA-ZDUSSCGKSA-N	279.343	2.904	0	50	CFAA	
CC(=O)Nc1ccc(I)cc1Cl	41968669	VIZOAOZIMUGTKT-UHFFFAOYSA-N	295.507	2.903	0	50	CFAA	
O=C(Nc1cc[nH]n1)c1cncc(-c2ccccc2)c1	135080760	XTEDNSUZSSKVDY-UHFFFAOYSA-N	264.288	2.724	0	50	CFAA	
O=C(C[C@H]1CCCOC1)N1CCC2(CCCC2)C1	193388941	LYVRNQDIRHPDAZ-CYBMUJFWSA-N	251.370	2.596	0	50	CFAA	
Cc1nc(CN(C)C(=O)Nc2cccc(C)c2C)no1	95500170	DWSIUPOOABZQQB-UHFFFAOYSA-N	274.324	2.659	0	50	CFAA	
c1nc2ccc(-c3nc([C@@H]4CCOC4)no3)cc2s1	96138804	HBBRHGSTCMZSJQ-SECBINFHSA-N	273.317	2.850	0	50	CFAA	
CCOC(=O)c1c(C)[nH]c2ncc(Br)cc12	230535393	WLEIEJQELJWMCW-UHFFFAOYSA-N	283.125	2.811	0	50	CFAA	
COC(=O)[C@@H]1[C@H](C(C)C)CCCN1C(=O)OC(C)(C)C	601014237	CLMBEWNHQZCNBX-RYUDHWBXSA-N	285.384	2.831	0	50	CFAA	
Cc1nonc1CN1CCCC[C@H]1CCc1ccccn1	244796149	RTZXIVBIBVGSHQ-HNNXBMFYSA-N	286.379	2.760	0	50	CFAA	
CC[C@@H](NC(=O)c1csc(C(C)C)c1)c1ncnn1C	534676929	UCGDCOILOSSYNS-LLVKDONJSA-N	292.408	2.881	0	50	CFAA	
Cc1ncsc1CCC(=O)NCCCC[C@H]1CCCO1	584903110	LKNKIZRBPSZDBW-ZDUSSCGKSA-N	296.436	2.850	0	50	CFAA	
Cc1nc(N2CCc3nc(C)[nH]c3C2)c2sccc2n1	670451316	YTTSHLKSXOAAOX-UHFFFAOYSA-N	285.376	2.594	0	50	CFAA	
COc1ccc(Nc2cnccn2)cc1Br	1434437121	SJIDJTQKSLLUKN-UHFFFAOYSA-N	280.125	2.991	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1oc(C)nc1C	952963657	JOKBJMCBUXWXAW-ZDUSSCGKSA-N	273.336	2.910	0	50	CFAA	
CNC(=O)CCc1ccccc1NC(=O)[C@@H]1CC=CCC1	952982411	GYMYPRSEHIJNAX-CQSZACIVSA-N	286.375	2.660	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc(Cl)nc1C=O	72233117	FODPXVHIRZYSDA-UHFFFAOYSA-N	256.689	2.895	0	50	CFAA	in-vitro
CCCc1noc(CN2CCCC[C@@H](CCOC)C2)n1	170597104	MQXXOFWUESQEJA-ZDUSSCGKSA-N	281.400	2.661	0	50	CFAA	
COC[C@H](Cc1ccccc1)N(C)C(=O)C1CCC1	170608885	OPGPLQCOUYPFHE-HNNXBMFYSA-N	261.365	2.503	0	50	CFAA	
Cc1cc(O)ccc1NC(=O)Nc1ccn(CC(F)F)n1	170604272	ZGJZEDQFZACLPV-UHFFFAOYSA-N	296.277	2.806	0	50	CFAA	
Cc1cc(=O)[nH]cc1C(=O)NCC[C@H](C)CC(C)(C)C	188946130	OPMBCNBRJQFTAZ-NSHDSACASA-N	278.396	2.876	0	50	CFAA	
CC(C)(C)[C@H]1CCC[C@H]1Nc1cncc(-n2cncn2)n1	585087254	PGYUYDBHZFAKLZ-NWDGAFQWSA-N	286.383	2.684	0	50	CFAA	
COc1ccc(F)cc1-c1cc(C(=O)O)cc(C)n1	1506417775	LBTWLCCTDGVQAS-UHFFFAOYSA-N	261.252	2.903	0	50	CFAA	
O=C(C/C=C/c1cccc(F)c1)N[C@@]12CCC[C@H]1NCC2	1614994925	UKUKUKSSBCDKHZ-SBSNVNTPSA-N	288.366	2.630	0	50	CFAA	
COc1cc(OC)cc(C(=O)Nc2ccccc2)c1	361992	ISUQCAAJIKTSIX-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
Cc1ccccc1OC1CN([C@@H](C)CN(C)C(C)C)C1	1506402338	QLDFSXNCQBNTAZ-HNNXBMFYSA-N	276.424	2.787	0	50	CFAA	
COc1ccccc1[C@H](C)N(C)Cc1cc(O)nc(C)n1	1529152567	MNOQTSNAIJJWPN-NSHDSACASA-N	287.363	2.692	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)cc1	384634	SMHFINNGHBJTOC-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
COC(=O)c1cc(Cl)c2cc(OC)c(OC)cc2n1	109596998	ZDLLJVUVWKJFKA-UHFFFAOYSA-N	281.695	2.692	0	50	CFAA	
CSc1nnc(NC(=O)c2ccccc2C)s1	4086588	GYYZQQHKYWSRPO-UHFFFAOYSA-N	265.363	2.821	0	50	CFAA	
C[C@H](Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)O	11920551	NNGRBOQPLNVKLZ-ZCFIWIBFSA-N	262.231	2.500	0	50	CFAA	
CC1(C)Cc2c(sc3[nH]c(=S)nc(N)c23)CO1	13111855	UQBUKAJAMPQGHP-UHFFFAOYSA-N	267.379	2.787	0	50	CFAA	
Cc1nonc1CN(C)Cc1nc(-c2ccoc2)oc1C	14969645	ZXASQLQJJQALCL-UHFFFAOYSA-N	288.307	2.566	0	50	CFAA	
COC(=O)c1ccc(/C=C2/SC(=S)N=C2O)cc1	2536887	JGFXKXPPIIPAFJ-RMKNXTFCSA-N	279.342	2.802	0	50	CFAA	
C[C@H](NC(=O)c1c(F)cccc1Cl)[C@H]1CCCO1	6698454	NVNBLISXGKCBGS-GZMMTYOYSA-N	271.719	2.776	0	50	CFAA	
Cc1cnnc(N2CCC[C@H](OCc3ccccn3)C2)c1C	1857676573	QYEQVRWZLFTWNE-INIZCTEOSA-N	298.390	2.674	0	50	CFAA	
C[C@H](CC(=O)N1CCCC[C@@H]1C(=O)O)c1ccc(F)cc1	136520895	TWFZKFSQYMBOCX-BXUZGUMPSA-N	293.338	2.785	0	50	CFAA	
CCn1c([C@@H]2CCCN2CCC(=O)O)nc2ccccc21	237221931	ATHJBYSJJDXRPO-AWEZNQCLSA-N	287.363	2.668	0	50	CFAA	
COCCN(Cc1nc(-c2ccccc2)no1)C(C)C	12049245	FWHRNWNAIDDFSF-UHFFFAOYSA-N	275.352	2.593	0	50	CFAA	
COC(=O)c1scc(Cl)c1NC(=O)[C@@H](C)SC	952883813	RAOHIDWWTMUPOJ-RXMQYKEDSA-N	293.797	2.878	0	50	CFAA	
CCn1cnc(Cl)c1CNCc1cccc(COC)c1	952962924	AGNRWUAMMMJGPQ-UHFFFAOYSA-N	293.798	2.993	0	50	CFAA	
CN(C)CCCCN(C)c1ccc(C(F)(F)F)cn1	952993091	VZDKNHJDQOGTFY-UHFFFAOYSA-N	275.318	2.878	0	50	CFAA	
O=C(O[C@H]1CCCN(c2ccccn2)C1)c1ccccc1	1875287322	DYCUMRXGOQARIL-HNNXBMFYSA-N	282.343	2.907	0	50	CFAA	
C[C@@H](C[S@](C)=O)N[C@H](C)CCc1cccc(F)c1	1875259513	XUCXMOVOVNIBJF-SOZUMNATSA-N	271.401	2.503	0	50	CFAA	
CCCn1ncc(C(=O)N[C@H](C)c2c(C)noc2C)c1C	1875274199	SJMWYNLZRBNGKA-SECBINFHSA-N	290.367	2.697	0	50	CFAA	
CCCN(Cc1ccco1)C(=O)c1ccncc1F	20535978	MLEWCWATSCSOTC-UHFFFAOYSA-N	262.284	2.866	0	50	CFAA	
O[C@@H]1CCCN(Cc2cc(F)ccc2Cl)CC1	293006653	DHWQJJRSWYDYQB-GFCCVEGCSA-N	257.736	2.826	0	50	CFAA	
O=C(NC[C@H](C(=O)O)C1CCC1)c1ccc(Cl)s1	663148522	URGNHQIUMCBTAU-QMMMGPOBSA-N	287.768	2.632	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccccc2Cl)C[C@@]1(C)CN	423982718	JYCAQSSKKUVMIE-MLGOLLRUSA-N	294.826	2.716	0	50	CFAA	
Cc1cc(CN2CCC[C@H]2c2cccnc2)ncn1	428302573	DVMSKKGPELOWLS-HNNXBMFYSA-N	254.337	2.517	0	50	CFAA	
COCCC1(CN[C@H]2C[C@H](O)c3ccccc32)CCC1	2325756235	AHLYAAHKQOCAOE-HOTGVXAUSA-N	275.392	2.961	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)COc2ccccc2)cc1	37728	IDUYMLSLLYSAFE-UHFFFAOYSA-N	284.315	2.663	0	50	CFAA	
COc1ccccc1Cc1nc(-c2ccccn2)no1	235890	DUJABOIPIJTVNV-UHFFFAOYSA-N	267.288	2.731	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(F)cc1	293873	MGXRBNVANKDOMA-NEPJUHHUSA-N	265.284	2.655	0	50	CFAA	
COc1ccc(NC(=O)CSc2nccc(C)n2)cc1	419475	BQWSXXRNAXZRSS-UHFFFAOYSA-N	289.360	2.524	0	50	CFAA	
NNP(=O)(Oc1ccccc1)Oc1ccccc1	1721760	OTRWTWZSLKFJGX-UHFFFAOYSA-N	264.221	2.716	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1ccc(Br)cc1C	2582554	OHDKQNKLKJXDIL-LLVKDONJSA-N	286.169	2.711	0	50	CFAA	
O=S(=O)(NCCc1cccc(Cl)c1)c1ccccc1	2748234	HCUQXLWJUZPDFG-UHFFFAOYSA-N	295.791	2.861	0	50	CFAA	
CCCCOc1cccc(OCCN2CCOCC2)c1	20639491	MGXOIQSQRDSCJT-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
Cc1ccoc1C(=O)N(C)Cc1nc2ccc(F)cc2[nH]1	67431837	UTMDBAGMFSOZCL-UHFFFAOYSA-N	287.294	2.876	0	50	CFAA	
O=C1[C@@H]2Cc3ccccc3CN2C(=S)N1c1ccccc1	2797079	ZOJHMHHALRFRQE-HNNXBMFYSA-N	294.379	2.745	0	50	CFAA	
Brc1ccccc1CCCN1CCOCC1	181507063	XRPNOYKLQAENAQ-UHFFFAOYSA-N	284.197	2.714	0	50	CFAA	
CN1CCN(CCCSc2cccc(F)c2)CC1	130964655	JYROYBMCDKCROC-UHFFFAOYSA-N	268.401	2.555	0	50	CFAA	
COCCC[C@@H]1CCCN(c2cc(C3CC3)ncn2)C1	77318875	WAMVAVIDGIQABZ-ZDUSSCGKSA-N	275.396	2.997	0	50	CFAA	
CC(C)N1CCCC[C@H]1CN1CCC[C@@]2(CCOC2)C1	335241991	VXTFJZCEWPTAOV-DLBZAZTESA-N	280.456	2.752	0	50	CFAA	
C[C@H](N)[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1	156322687	RQTMUHSBHRTIBI-DENSBJQYSA-N	292.810	2.939	0	50	CFAA	
CC[C@]1(C)CCCN(Cc2nccn2CCOC)C1	216473856	WOIAFUUTKCZPIM-OAHLLOKOSA-N	265.401	2.542	0	50	CFAA	
C[C@H]1CC[C@@H](CN2CCC(Cc3cccnc3)CC2)O1	376997517	MKVUBWNENOBWNR-YOEHRIQHSA-N	274.408	2.904	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cccc(N(C)C)c2)n1	216511116	XAWWKMOMROPMMH-UHFFFAOYSA-N	269.348	2.516	0	50	CFAA	
CC(C)c1ccoc1C(=O)N1CC[C@](CO)(C(C)C)C1	378019541	RFSZSENTEZJURM-INIZCTEOSA-N	279.380	2.884	0	50	CFAA	
NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1	42237020	NTVHIQMGIUTQQM-UHFFFAOYSA-N	280.736	2.753	0	50	CFAA	
Cc1cc(C(=O)NCCCc2c(C)noc2C)c(C)o1	84809207	LHSPLNZOLJJHIU-UHFFFAOYSA-N	276.336	2.864	0	50	CFAA	
CCOC(=O)CC[C@H]1CC[C@@H]1CCC(=O)OCC	43761716	GYXFXPLAHBILPM-VXGBXAGGSA-N	256.342	2.699	0	50	CFAA	
O=S(=O)(c1ccccc1)N1[C@H]2CCC=CCC[C@H]21	43761505	ABODMOQMPCVYST-YIONKMFJSA-N	263.362	2.558	0	50	CFAA	
CCCNC(=O)c1cccc(-c2c(C)n[nH]c2C)c1	426399068	QMGOQPLYTITVER-UHFFFAOYSA-N	257.337	2.833	0	50	CFAA	
CCC[C@]1(CO)CCN(CCOc2ccc(OC)cc2)C1	288876250	QTROMKYGUCVWLZ-KRWDZBQOSA-N	293.407	2.559	0	50	CFAA	
Cc1ncccc1Oc1ncnc(-c2cnn(C)c2)c1C	426652841	GQBWVORIOURMKW-UHFFFAOYSA-N	281.319	2.681	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NC2CCC2)CC1	238192371	IYELSBCLVPTISK-JOCQHMNTSA-N	268.401	2.964	0	50	CFAA	
CCN(C)C1(CNC(=O)[C@@H]2CCOC(C)(C)C2)CCCC1	534581032	DXOUNPCESHMLSU-CQSZACIVSA-N	296.455	2.572	0	50	CFAA	
C[C@H](c1ccc(-c2cnn(CC(=O)O)c2)cc1)N1CCCC1	534642896	HEXSTPOQKKOBKO-CYBMUJFWSA-N	299.374	2.792	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)c2nc3ncccc3[nH]2)C1	584885893	TUAMKCRNAUQCPB-HNNXBMFYSA-N	272.352	2.610	0	50	CFAA	
CC(C)(C)n1nc(Cc2cccc(Cl)c2)nc1CCO	828773641	WILDUEMEPXGLPZ-UHFFFAOYSA-N	293.798	2.812	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)[C@H](C)CO1	685945221	RNKVTFPFQYURIT-YIKOMLBNSA-N	277.339	2.565	0	50	CFAA	
Cc1ccc(CN(CCCO)Cc2ccoc2)cc1	952970685	SNEDOYNOTPXZIE-UHFFFAOYSA-N	259.349	2.973	0	50	CFAA	
CCCn1cnnc1CNCc1cccc(C(F)(F)F)c1	952869825	QAKFCOHAYAAVML-UHFFFAOYSA-N	298.312	2.997	0	50	CFAA	
OC[C@@H](O)CSCc1cc(Cl)ccc1Cl	86660941	ICZLXJXCJLFHJD-SECBINFHSA-N	267.177	2.580	0	50	CFAA	
COC(=O)c1cc(=O)c2cc(C(C)(C)C)ccc2[nH]1	95705216	DBWGCTPAMOGCEU-UHFFFAOYSA-N	259.305	2.612	0	50	CFAA	in-vitro
C[C@@H](Cc1ccc(F)cc1)NC1CCC(O)CC1	214034	UICGKTQNACABIT-QGLTVNCISA-N	251.345	2.650	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC3(CCCCC3)C2)n1	273748394	NDYVLSGNLYZWGH-UHFFFAOYSA-N	261.369	2.870	0	50	CFAA	
CCc1c(NC(=O)c2ccnnc2)cnn1CCC(C)C	277662711	WNMLHVWJUGXOGK-UHFFFAOYSA-N	287.367	2.534	0	50	CFAA	
CC1(C)CC[C@@H](C(=O)NC2(C(=O)O)CC2)c2ccccc21	170066656	OHYNDIZPWLXTGM-GFCCVEGCSA-N	287.359	2.575	0	50	CFAA	
CC(C)C[C@H]1OCCC[C@H]1NC(=O)c1cc(C(C)C)[nH]n1	170599294	DXEWVEALBQQVDU-IUODEOHRSA-N	293.411	2.857	0	50	CFAA	
c1nc(NCCCc2cc[nH]n2)c2c3c(sc2n1)CCC3	170606502	FIYCLUTWLNQLMY-UHFFFAOYSA-N	299.403	2.948	0	50	CFAA	
Cc1nc(C)c([C@@H](C)N(C)CC2(C(=O)O)CC2)s1	580084034	KMIZSGRIHQFDCQ-SECBINFHSA-N	268.382	2.618	0	50	CFAA	
CCn1cc(OCc2cn3cc(Cl)ccc3n2)cn1	193548419	HBSOXWJNCCNDHV-UHFFFAOYSA-N	276.727	2.783	0	50	CFAA	
Cn1c(C[S@](=O)c2cccc(Cl)c2)nnc1C1CC1	194532168	BPBNUOIQYWATKG-IBGZPJMESA-N	295.795	2.654	0	50	CFAA	
COCCCCC(=O)Nc1cc(C(=O)OC)ccc1C	194728432	FXOLIVMKPRFLNG-UHFFFAOYSA-N	279.336	2.537	0	50	CFAA	
Cc1nnc(CN(C)Cc2cc(C(=O)O)sc2C)s1	659805791	YPLGFWIDGLCDIR-UHFFFAOYSA-N	297.405	2.547	0	50	CFAA	
COC1(c2nc(-c3ccncc3)cs2)CCOCC1	1615592696	ZFZWQTZBQLUECP-UHFFFAOYSA-N	276.361	2.857	0	50	CFAA	
CCc1nc(CN(C)Cc2cccc3cnccc23)n[nH]1	1506420081	STXJVMARIVNBGZ-UHFFFAOYSA-N	281.363	2.547	0	50	CFAA	
Cc1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1	8685880	CXURYVPJKSXYMM-UHFFFAOYSA-N	256.330	2.884	0	50	CFAA	
CC(C)(N)C(=O)N1CCc2ccc(Cl)c(Cl)c2C1	658939695	NHJGHSIOJAUYKI-UHFFFAOYSA-N	287.190	2.615	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cc(C4CCCCC4)no3)C[C@H]12	1772707712	XVDGJWUDHUCUBM-INWMFGNUSA-N	276.380	2.535	0	50	CFAA	
CCOC(=O)N1CCN(c2cc(Cl)ccc2C)CC1	13331719	WEFBCIHHORMBCE-UHFFFAOYSA-N	282.771	2.927	0	50	CFAA	
Cc1ccnc(SCC(=O)Nc2ccc(F)c(F)c2)n1	13942663	YLZZSTHWRZKMJQ-UHFFFAOYSA-N	295.314	2.794	0	50	CFAA	
CCCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1	16580513	LURQLKOIVKBMLC-BETUJISGSA-N	261.365	2.889	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1	18241171	HBIXKSWWAGGIAC-KBPBESRZSA-N	271.316	2.569	0	50	CFAA	
Cc1ccccc1OCCCCCN1CCOCC1	19595476	HSPDPRQRZJHENW-UHFFFAOYSA-N	263.381	2.876	0	50	CFAA	
CC(C)NC(=O)[C@@H](C)N1C(=O)c2cccc3cccc1c23	2881916	ITYAFLQLYUZLBY-LLVKDONJSA-N	282.343	2.713	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)Nc2ccc(F)cc2)CC1	106548	QAHUTMHDBKZKMQ-UHFFFAOYSA-N	294.326	2.633	0	50	CFAA	
COc1ccc(CNc2nc(C)nc3c2CCCC3)cc1O	301555688	ILKLEDQEYQKECU-UHFFFAOYSA-N	299.374	2.990	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1	4843126	SXKKIAJGIKFEDE-UHFFFAOYSA-N	294.354	2.995	0	50	CFAA	
Cc1ccc2c(CC(=O)NCc3ccccn3)coc2c1	6672417	YKQHEYKNHMPPEQ-UHFFFAOYSA-N	280.327	2.995	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(c2nc3ccccc3[nH]2)CC1	262372698	KGKFGXKGHSUGCK-AWEZNQCLSA-N	287.363	2.606	0	50	CFAA	
Cn1nccc1[C@@H]1CCCCN1Cc1cccc(C(=O)O)c1	263419223	OGSHVYWRGVHFAV-INIZCTEOSA-N	299.374	2.846	0	50	CFAA	
CCOc1ccc(N(CC)C(=O)c2cn(C)nc2C)cc1	264904354	HYGHBWUIZPUIPM-UHFFFAOYSA-N	287.363	2.794	0	50	CFAA	
CCN1CC[C@@H](Nc2nc3cccc(C)c3s2)C1=O	801683023	IMAHBGTWSQWQAL-LLVKDONJSA-N	275.377	2.637	0	50	CFAA	
CCNc1ccnc(CN[C@@H]2CCc3ccccc3OC2)c1	952845005	DPXNLOYFXNHRFX-MRXNPFEDSA-N	297.402	2.997	0	50	CFAA	
Cn1cnc2ccc(OC[C@H]3C[N@@]3Cc3ccccc3)cc21	1875379239	OMPJWFWXOYWJSP-QVKFZJNVSA-N	293.370	2.837	0	50	CFAA	
COc1cc(OC)c(C=O)c(C)c1Br	1875389848	WESULUKFGNILAV-UHFFFAOYSA-N	259.099	2.587	0	50	CFAA	
CCOC(=O)[C@H]1CC=C(c2cc(C)cc3c2CCNC3=O)C1	1875319876	WUUNNUWOWYHJQD-ZDUSSCGKSA-N	299.370	2.637	0	50	CFAA	
COc1nc(-c2nc([C@@H](C)[C@@H](C)O)no2)cc2ccccc12	1875321239	ZJXRFDGTGOAHKO-VHSXEESVSA-N	299.330	2.778	0	50	CFAA	
CCC1(CN(C=O)c2cnn(C3CCCC3)c2C)COC1	1875326077	ZGKSGHDGWNWQOW-UHFFFAOYSA-N	291.395	2.696	0	50	CFAA	
OCC12CC3C[C@@H](C1)C(NCc1ccccc1)[C@@H](C3)C2	888096086	JQROARNNOTVVPC-FWUSTWIJSA-N	271.404	2.963	0	50	CFAA	
CC[C@](COC)(C(=O)O)n1cc(-c2ccccc2F)cn1	1776003788	HEOZPIMFVZLVIF-HNNXBMFYSA-N	292.310	2.526	0	50	CFAA	
O=C1NCc2ccc(OCCOCC3CCCC3)cc2N1	1776003540	WOSFWLKRULKLPF-UHFFFAOYSA-N	290.363	2.907	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C[C@H]1C=CCC1	250850297	OBIGGNVKOFEBTQ-FQUUOJAGSA-N	277.364	2.587	0	50	CFAA	
COc1ccc(Cl)c(CN2C[C@@H](CN)C[C@@H]2C)c1	262080024	DWNVAXBSOPDZRY-WDEREUQCSA-N	268.788	2.518	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)CN(c2ncc(Cl)cc2Cl)C1	263262571	UYECTATVKBUJRJ-SFYZADRCSA-N	289.162	2.935	0	50	CFAA	
Cc1scc(C(=O)N(CC(=O)O)CC(C)(C)C)c1C	659781286	GXLZXQGEPIZNFG-UHFFFAOYSA-N	283.393	2.938	0	50	CFAA	
COc1ccccc1CC(=O)N1CCc2ccccc2C1	121857	LFQXSKLNWOVHAF-UHFFFAOYSA-N	281.355	2.823	0	50	CFAA	
O=C(CCCc1cccs1)N1CC[C@@H](C2=NOCC2)C1	2325803528	MLQIHNURQJJQOQ-GFCCVEGCSA-N	292.404	2.696	0	50	CFAA	
Cc1cccc(NC(=O)Nc2n[nH]c3c2COCC3)c1F	887950481	SPZJLDJMRRPRBM-UHFFFAOYSA-N	290.298	2.574	0	50	CFAA	
CCNC(=O)c1ccc(C)c(NC[C@@H]2CCCOC2)c1	111319616	LPABVKZKKWOGCU-ZDUSSCGKSA-N	276.380	2.583	0	50	CFAA	
CC(C)OC(=O)c1ccc(NC(=O)c2cccnc2)cc1	117752	ZCRFLCADHIOLAE-UHFFFAOYSA-N	284.315	2.899	0	50	CFAA	
COC(=O)CCC(=O)c1ccc(Br)cc1	366928	NSIXBKXISVRTCO-UHFFFAOYSA-N	271.110	2.585	0	50	CFAA	
CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12	817617	KWHJLJIDMPOHHZ-UHFFFAOYSA-N	259.305	2.955	0	50	CFAA	
Cc1cc(C)n(C[C@@H](O)Cn2ccc3ccccc32)n1	1058692	YXVBDBIZZOBMQL-HNNXBMFYSA-N	269.348	2.516	0	50	CFAA	
Cc1nc(-c2cc(C)n(C(F)F)n2)n(CC(F)(F)F)n1	2356147945	ZVCUQUYPFOPZHQ-UHFFFAOYSA-N	295.215	2.716	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1cccs1	2385903	USQYZXFFROGLRS-VIFPVBQESA-N	285.365	2.659	0	50	CFAA	
CCn1ncc(-c2ccc(OC)c(OC)c2OC)c1C	2356149248	QJYUMWLUBWFAMX-UHFFFAOYSA-N	276.336	2.904	0	50	CFAA	
COc1cc(Br)c(C=O)c(F)c1F	222186964	WNTXILXPAULAOC-UHFFFAOYSA-N	251.026	2.548	0	50	CFAA	
COCCOc1ccc(C(=O)NC2CCCCC2)cc1	8723154	BGDPGKYLRSDYJI-UHFFFAOYSA-N	277.364	2.774	0	50	CFAA	
OCC[C@@H]1CCCN(c2nc(Cl)nc3sccc23)C1	227426608	SJDLBGVLMCIFSG-VIFPVBQESA-N	297.811	2.944	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)CSc1nc[nH]n1)C2	100795247	OWXRBOYBJLUKHW-RBZYPMLTSA-N	295.408	2.655	0	50	CFAA	
CC[C@@H](C)N(Cc1ccncc1)C(=O)CCSC	55281716	AGQHNHXLUFDOET-GFCCVEGCSA-N	266.410	2.962	0	50	CFAA	
O=C(NC1CCN(CCc2ccccc2)CC1)C1CC=CC1	172549898	PJXAXTXNJSLPJY-UHFFFAOYSA-N	298.430	2.776	0	50	CFAA	
COC(=O)c1cc(Cl)c2cc(F)cc(F)c2n1	21985652	KJNUOCUNBSFBQG-UHFFFAOYSA-N	257.623	2.953	0	50	CFAA	
Cn1c(C(F)(F)F)nc2cncc(Br)c21	408525854	AGBHYKWVDNCYPS-UHFFFAOYSA-N	280.047	2.750	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)N2C[C@H]3[C@H]4CC[C@@H](O4)[C@H]3C2)C1(C)C	252516557	UECYREQRHRZTLA-JXEZDRHFSA-N	289.419	2.861	0	50	CFAA	
CCn1nccc1CCN1CC[C@H](Nc2ccccc2)C1	253420500	JXHHREJBOYHCBO-INIZCTEOSA-N	284.407	2.632	0	50	CFAA	
Cc1csc(SCC(=O)Nc2ccccn2)n1	38144632	KGAQSNYILYUXDJ-UHFFFAOYSA-N	265.363	2.577	0	50	CFAA	
Brc1ccc(C2=N[C@@H]3S[CH-]C=[N+]3C2)cc1	71775435	ALITXIIVGOCPKI-NSHDSACASA-N	281.178	2.527	0	50	CFAA	
O=C(NCc1cccnc1)c1cc(-n2cccc2)ccc1F	32508805	BULAQHUUBAGLKK-UHFFFAOYSA-N	295.317	2.941	0	50	CFAA	
O=C(O)c1cnc(Br)c(C(F)(F)F)c1	79058211	ROFHPSYCGBNEEP-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	
Cc1cc(N2CCCN(Cc3cccc(C)n3)CC2)ccn1	72131798	OEKMETKDBQTXDK-UHFFFAOYSA-N	296.418	2.806	0	50	CFAA	
COc1cc(NC(=O)N2CCOCC[C@@H]2C)ccc1Cl	377103775	OPAVRUXEBQFJNC-JTQLQIEISA-N	298.770	2.991	0	50	CFAA	
COc1cc(F)cc(CN2CCC[C@@H]2CN2CCCC2)c1	449022664	YVFFDUYKQPBTCP-MRXNPFEDSA-N	292.398	2.895	0	50	CFAA	
CCS(=O)(=O)Cc1cc(-c2ccc(Cl)cc2)no1	915363014	ZDJLSWJYZCWEQQ-UHFFFAOYSA-N	285.752	2.930	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(SC)cc1)c1nc(C)no1	223491093	QQUFCASAROSALQ-LBPRGKRZSA-N	291.376	2.981	0	50	CFAA	
CSc1nc(C(=O)N2CCOC3(CCCC3)C2)cs1	220086385	DHCXMOBAMJHTHG-UHFFFAOYSA-N	298.433	2.650	0	50	CFAA	
Cc1nc(C)c(CNC(=O)c2ccnc(C(C)C)n2)s1	426545160	RGBOKAQPLXAJIR-UHFFFAOYSA-N	290.392	2.603	0	50	CFAA	
CCc1cc(N2CC(OCc3ccccc3C)C2)ncn1	95359052	DSIVUTMFBHMZOJ-UHFFFAOYSA-N	283.375	2.753	0	50	CFAA	
COCCC[C@@]1(CO)CCCN(C(=O)C2(C)CCCC2)C1	91846631	LNHTWUDEZMYWNW-KRWDZBQOSA-N	297.439	2.594	0	50	CFAA	
CCOc1ccc(CN2CC[C@H](CN)C2)c(OCC)c1C	97173314	KQUVATHEJXTBAS-CQSZACIVSA-N	292.423	2.573	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NCc1nnc3n1CCCC3)[C@@H](C)C2	183858843	UNFPNOWCARNBEW-UGSOOPFHSA-N	296.418	2.946	0	50	CFAA	
COC1CCN(C[C@H]2CCCN2Cc2ccccc2)CC1	244795672	RLNDTWXRHVSNQE-QGZVFWFLSA-N	288.435	2.762	0	50	CFAA	
c1ccc(-c2nc(CN[C@@H]3CCCOC3)co2)cc1	342309391	OHQCMONFACVFRL-CYBMUJFWSA-N	258.321	2.610	0	50	CFAA	
CCOC(=O)c1nc2c(F)cc(F)cc2nc1Cl	258833829	LZYDMUFKHNRQLY-UHFFFAOYSA-N	272.638	2.738	0	50	CFAA	
CC(C)(CC(=O)N1CCNC[C@@](C)(F)C1)c1ccccc1	295279638	STOXFZKGZAITOH-QGZVFWFLSA-N	292.398	2.514	0	50	CFAA	
CCC1=NO[C@H](C(=O)NCc2nc(C(C)(C)C)cs2)C1	252489448	JRGBNKMEUUBBGM-JTQLQIEISA-N	295.408	2.612	0	50	CFAA	
CC1=CCN(C(=O)[C@@H]2CCCN2Cc2ccccc2)CC1	270096376	LHWPQXFFKRCXKD-KRWDZBQOSA-N	284.403	2.830	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@H](C)Cc2cnccn2)s1	299787464	OBCIENCUSFQLBE-SNVBAGLBSA-N	275.377	2.550	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@@H]2CCc3c[nH]nc3C2)cs1	670448371	KQRLIUMTNYRLSC-GFCCVEGCSA-N	289.404	2.882	0	50	CFAA	
C=CC(=O)Nc1ccc(-n2nnc3ccccc32)cc1	1336680965	HRPDKGDQJSBEEY-UHFFFAOYSA-N	264.288	2.545	0	50	CFAA	
C[C@H]1C[C@H](CNC(=O)NCc2cccc(Cl)c2)CCO1	271507421	OUVHUHRVARDCLQ-WCQYABFASA-N	296.798	2.954	0	50	CFAA	
C[C@@]1(NCc2sccc2Br)CCOC1	165013061	LJDDVDXMJGAGGT-SNVBAGLBSA-N	276.199	2.779	0	50	CFAA	
OCc1cccc(NCc2ccc3cn[nH]c3c2)c1	170608706	UWOAVTSXTIVTRO-UHFFFAOYSA-N	253.305	2.667	0	50	CFAA	
Cc1cc(CN2CC[C@@H](OCc3ccccn3)C2)ccn1	639337596	CQIJXARTGGBXHP-QGZVFWFLSA-N	283.375	2.576	0	50	CFAA	
Cc1c[nH]cc1C(=O)NC(C)(C)C(=O)c1ccccc1	585087827	VDWPPWWIKXRYEY-UHFFFAOYSA-N	270.332	2.714	0	50	CFAA	
CCc1ncsc1C(=O)NC1(CC(=O)O)CCCCC1	663119282	HLPRDEHBVJWJEE-UHFFFAOYSA-N	296.392	2.613	0	50	CFAA	
CC(C)c1nccc(NC[C@@H](C(F)F)n2cccn2)n1	1615548538	GIHVYJKOEYMEQI-JTQLQIEISA-N	281.310	2.715	0	50	CFAA	
CC[C@H]1CCN1Cc1c(C)nn(C)c1Oc1cccnc1	1615542185	WCOKAQSICTYUHP-ZDUSSCGKSA-N	286.379	2.900	0	50	CFAA	
Cc1ccc(S(=O)(=O)[C@H](C(=O)O)c2ccccc2)cc1	392679	BQCCZVLCOKHIFM-AWEZNQCLSA-N	290.340	2.595	0	50	CFAA	
O=C(CCN1CCCC1)Nc1ccccc1Cl	176520	ZBPLZZAHSCJHHX-UHFFFAOYSA-N	252.745	2.764	0	50	CFAA	
CCOC(=O)c1cc(C)sc1NC(=O)c1ccncc1	798351	PWARMHGGRIRNGV-UHFFFAOYSA-N	290.344	2.881	0	50	CFAA	
COc1cccc([C@H](C)N(C)C(=O)COC(C)C)c1	1506421553	IMSVFWAIXRMDJS-LBPRGKRZSA-N	265.353	2.640	0	50	CFAA	
CCc1nc(C)sc1CNC(=O)[C@@]1(C)CCCCO1	1857692241	VSNWFPHFAQLXON-CQSZACIVSA-N	282.409	2.589	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@H]2C1	1857694109	AWFMFJNXXCTWJW-YABSGUDNSA-N	269.747	2.682	0	50	CFAA	
O=C1C[C@H](Cc2ccccc2)C(=O)N1c1ccc(F)cc1	1049557	URFYTXXBXRQARD-ZDUSSCGKSA-N	283.302	2.948	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NCCC(C)C)c(C)c1	442666	DUMWHLIQLPCVJA-UHFFFAOYSA-N	269.410	2.936	0	50	CFAA	
Cc1cc(S[C@H](C)C(=O)Nc2cccc(O)c2)ncn1	12000555	LCZQSILNOTYODH-SNVBAGLBSA-N	289.360	2.610	0	50	CFAA	
O=C(C1CCN(C[C@H]2CC=CCC2)CC1)N1CCCC1	12343556	KBNCGVIFQOVQMP-HNNXBMFYSA-N	276.424	2.677	0	50	CFAA	
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccncc1	12936583	GEQOLRVNHJKBIK-UHFFFAOYSA-N	295.342	2.570	0	50	CFAA	
Cc1ccccc1CNS(=O)(=O)Cc1ccc(F)cc1	16578769	CAEPBNMBVIJZNH-UHFFFAOYSA-N	293.363	2.754	0	50	CFAA	
O=C(CCc1ccccc1)Nc1nnc(C2CC2)s1	4749927	UUYVXNBAZUXWCT-UHFFFAOYSA-N	273.361	2.987	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC1CCCC1)C(=O)O	2583169	GBTWGGHVJJRREA-SNVBAGLBSA-N	257.330	2.545	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)O	2554981	MCODLPJUFHPVQP-GFCCVEGCSA-N	279.336	2.597	0	50	CFAA	in-vitro
COc1cc(C(=O)OCCc2ccc(O)cc2)ccc1O	222368940	OFWLQIYIQOGIJW-UHFFFAOYSA-N	288.299	2.506	0	50	CFAA	biogenic
CCN(CC)[C@H]1CCN(C(=O)c2cccc3cccnc23)C1	266340643	YMGXUWJJZXNPHU-HNNXBMFYSA-N	297.402	2.791	0	50	CFAA	
O=C(O)CC[C@H]1Cc2ccccc2N(C(=O)C2CCC2)C1	902831042	VASGKNQSQKGXHK-LBPRGKRZSA-N	287.359	2.857	0	50	CFAA	
C[S@@](=O)Cc1noc(-c2cnc(CC(C)(C)C)s2)n1	904009328	UNXDFFJXDPREON-LJQANCHMSA-N	299.421	2.660	0	50	CFAA	
O=C(NC1(C2CCC2)CC1)c1cc2cnccc2[nH]1	823986128	HNOOOPPRPSSWOX-UHFFFAOYSA-N	255.321	2.625	0	50	CFAA	
O=C(c1cnn(C2CCC2)c1)N1CC[C@H](c2ccccn2)C1	935807566	YOKOWKPYNAHKNG-ZDUSSCGKSA-N	296.374	2.633	0	50	CFAA	
C=CC(=O)N1c2ccc(Cl)cc2NC(=O)[C@H]1C(C)C	1875368296	HTAZZZYUQNWXDN-CYBMUJFWSA-N	278.739	2.836	0	50	CFAA	
NCC1(c2nocc2C(=O)Nc2ccsc2Cl)CC1	1875392627	KYOMMPBTCRVGDN-UHFFFAOYSA-N	297.767	2.632	0	50	CFAA	
Cc1nc(C2CCCCC2)sc1C(=O)N1CC[C@H]1CO	889146560	XYPNXHYDZHSMEV-LBPRGKRZSA-N	294.420	2.706	0	50	CFAA	
Cc1cc(CNc2cnccc2CO)c2c(n1)CCCC2	893197771	MLMQUMLQJBLHGG-UHFFFAOYSA-N	283.375	2.768	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(Cl)o1	252338838	GLIRJSWAKDYESD-AEJSXWLSSA-N	297.738	2.791	0	50	CFAA	
Cc1ccc(OCCN2C[C@H](C)O[C@@H](C)C2)c(C)c1	22309599	QLCQXQJIPIWQHA-GJZGRUSLSA-N	263.381	2.791	0	50	CFAA	
C[C@]1(O)N(Nc2ccccc2)C(=O)OC12CCCCC2	1426348	BYFABQVWASMAOJ-CQSZACIVSA-N	276.336	2.877	0	50	CFAA	
O=C(CC[C@@H]1COc2ccccc2O1)NCc1ccco1	2117826	NBHYJZVCXZMVJU-CYBMUJFWSA-N	287.315	2.516	0	50	CFAA	
Cc1nc(CNCc2ccc(OC(C)C)c(O)c2)co1	2325774227	RYNMBXLEAHBDAW-UHFFFAOYSA-N	276.336	2.766	0	50	CFAA	
CC[C@H](C(=O)Nc1ccccc1C(N)=O)c1ccccc1	30800	RUYPOCHGFNHMFZ-ZDUSSCGKSA-N	282.343	2.918	0	50	CFAA	
CC(=O)Nc1ccc(Nc2nc(C)cc(C)n2)cc1	150119	ZEPSDPGTQUMXBG-UHFFFAOYSA-N	256.309	2.795	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)O	233200	QJPNFHXHBRFPBS-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
C[C@H](CNC[C@@H]1CCCO1)COc1ccccc1F	312230	OGHRAOHFMRHTKI-OLZOCXBDSA-N	267.344	2.609	0	50	CFAA	
CC(C)=CCN1CCc2nc(Cc3ccccc3)nn2CC1	2356156167	UPAHMZRAGHSVHE-UHFFFAOYSA-N	296.418	2.693	0	50	CFAA	
CC1(C)Cc2c(ccc3ccccc23)C(NCC(=O)O)=N1	4023160	SUIMXQVEINNKMR-UHFFFAOYSA-N	282.343	2.595	0	50	CFAA	biogenic
OCCN(Cc1ccccc1)C[C@@H]1C[C@H]2C=C[C@H]1C2	100646026	UAWASGQNJPTGKV-ULQDDVLXSA-N	257.377	2.693	0	50	CFAA	
COc1ccc(C=O)cc1OCCCO[C@H]1CCCCO1	225827226	WTMXKYPJLNMBCT-INIZCTEOSA-N	294.347	2.820	0	50	CFAA	
COc1ccc([C@@H](C)N2Cc3ncccc3C2=O)cc1	65380470	AFOQNSPNOYRXRN-LLVKDONJSA-N	268.316	2.807	0	50	CFAA	
O=Cc1ccc(Oc2nc(Cl)ncc2F)cc1	2028714	PMAZFSFWXFXAGA-UHFFFAOYSA-N	252.632	2.874	0	50	CFAA	
CC(C)CC[C@H]1CCCCN1C(=O)[C@@H]1CCCNC1	122588983	UCBDFBULKJJKKJ-HUUCEWRRSA-N	266.429	2.803	0	50	CFAA	
CC(C)C[C@H](CN)NC(=O)c1csc(-c2ccoc2)n1	155574131	HJQLBNIWXRXDJP-LLVKDONJSA-N	293.392	2.506	0	50	CFAA	
CN(CCn1cccn1)Cc1ccc([C@@H]2CCCCO2)o1	216163389	OHBFUFBIWTUTTB-HNNXBMFYSA-N	289.379	2.850	0	50	CFAA	
COc1cc(CN[C@@H](C)[C@@H]2CCOC2)c2ccccc2n1	124827959	CKOOAPUVYVKUTI-QWHCGFSZSA-N	286.375	2.758	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2cccc3nonc23)C1	216510192	FPVLMXVJTXYFEX-ZDUSSCGKSA-N	275.352	2.614	0	50	CFAA	
COc1c(F)cccc1CN(C)C[C@H]1CCCCN1C	215457011	VWENFDZAHXIHJJ-CQSZACIVSA-N	280.387	2.750	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2ccc(C)cc2O)C1	77299006	RAMDCXWWXNMAAZ-CQSZACIVSA-N	291.391	2.979	0	50	CFAA	
O=C(c1cccc2ccc(O)nc12)N1CCCCC1	336449111	GETDLRHYKRUJGG-UHFFFAOYSA-N	256.305	2.567	0	50	CFAA	
C[C@H](CN1CCC(c2nc[nH]n2)CC1)c1ccccc1	97307402	DBDNLRXQZHIZNG-CYBMUJFWSA-N	270.380	2.788	0	50	CFAA	
CN1C[C@H](C(=O)NCC2=CCCCC2)Oc2ccccc21	97609947	LEPRJTLDSADSRJ-MRXNPFEDSA-N	286.375	2.500	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)CCc1ccncc1)C1CC1	97425203	PXQHCMYCHHOHDH-GOSISDBHSA-N	295.386	2.985	0	50	CFAA	
CC[C@@H]1CCN1C(=O)Cc1c[nH]c2ccc(OC)cc12	294087213	RAJHAROTWOZJNN-GFCCVEGCSA-N	272.348	2.730	0	50	CFAA	
Cc1csc(CN(C)CCCc2cccnc2)n1	243914936	BKWUAUAEEIOHAM-UHFFFAOYSA-N	261.394	2.911	0	50	CFAA	
CNc1cc(C(=O)N(Cc2ccsc2)C2CC2)ccn1	50778586	AXGCQHJNZXFQNZ-UHFFFAOYSA-N	287.388	2.990	0	50	CFAA	
Cc1cnc(CN(C)[C@@H](C)c2ccccn2)c(C)c1O	253536737	MNIWBAFSWSXXOB-ZDUSSCGKSA-N	271.364	2.992	0	50	CFAA	
C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]1(O)C(F)(F)F	261507155	FZLCNFZIWRHNEN-JOYOIKCWSA-N	297.317	2.947	0	50	CFAA	
CCC1(CC)C[C@@H]1CNC(=O)N(C)Cc1ncc(C)[nH]1	534588281	VHEQKRDOBGRMDS-GFCCVEGCSA-N	278.400	2.686	0	50	CFAA	
CC[C@H](NS(=O)(=O)C(C)C)c1nc2ccc(C)cc2[nH]1	822663346	SXEVAMJUGDYWMU-NSHDSACASA-N	295.408	2.650	0	50	CFAA	
Cc1cc(C=O)c(C)cc1I	669371675	PHWCANJGUNVAAH-UHFFFAOYSA-N	260.074	2.721	0	50	CFAA	
CC/C=C\CCCN1CCC[C@@](CC)(C(N)=O)C1	822293509	CNKMNIKLBQQDTL-IYKSTZQJSA-N	252.402	2.710	0	50	CFAA	
Cc1cc(Cl)cc2c(=O)n(C[C@@H]3CCCOC3)cnc12	584900013	ZIMXVRFRYAFSJQ-NSHDSACASA-N	292.766	2.785	0	50	CFAA	
c1ccc(Cc2noc(CCNC3CCCC3)n2)cc1	670438288	BRVFSYMAFBUSRF-UHFFFAOYSA-N	271.364	2.735	0	50	CFAA	
CSc1ccc(NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)cc1F	685939610	ZZVJOHKBFBPCDR-YUSALJHKSA-N	296.367	2.989	0	50	CFAA	
CC(C)C[C@H](C)OC(=O)NCCc1nc(C(C)C)nn1C	1413438746	KXHNNVZFBHPLJX-LBPRGKRZSA-N	296.415	2.642	0	50	CFAA	
O=S(=O)(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1ccco1	408444637	ULTHCOVCRYVQDG-RWMBFGLXSA-N	283.393	2.917	0	50	CFAA	
CN(C)C1CCC2(CC1)CCN(c1ncc(F)cn1)CC2	408524684	XMDDRUQUVVDKFV-UHFFFAOYSA-N	292.402	2.707	0	50	CFAA	
COc1ccc(NC(=O)Cn2ccc(C(C)(C)C)n2)cc1	408518569	ODJWBDIMBCBTGI-UHFFFAOYSA-N	287.363	2.828	0	50	CFAA	
COC(=O)[C@@H](c1cccnc1)N1CC2(CC2)c2ccccc21	185308124	ZRWVNCDGOYMKPW-MRXNPFEDSA-N	294.354	2.848	0	50	CFAA	
CCO[C@@H]1C[C@H](Nc2ncnc3ccccc23)[C@]12CCCO2	273447473	CNFPSBHMJCCRPL-ZMSDIMECSA-N	299.374	2.768	0	50	CFAA	
O=C(Nc1ccc(O)cc1)Nc1cnn(-c2ccccn2)c1	170604267	JYPHXJPNNRKKPK-UHFFFAOYSA-N	295.302	2.617	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)C[C@@H](C)n2ccnc2)C1	577639975	XKLBVBSIEZRNGP-ZIAGYGMSSA-N	295.452	2.968	0	50	CFAA	
Fc1cnccc1N1CCC(Oc2ncccc2F)CC1	641541907	KWDKJYHVOQAMIP-UHFFFAOYSA-N	291.301	2.803	0	50	CFAA	
Cc1cc(NC(=O)Nc2cc([C@H]3C[C@H]3C)n[nH]2)ccn1	192288406	FZSPJJUIJRVBHF-KCJUWKMLSA-N	271.324	2.881	0	50	CFAA	
CC(C)(CNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)n1ccnc1	585127457	ANMJZSULVKIJTA-MELADBBJSA-N	275.396	2.561	0	50	CFAA	
CCS(=O)(=O)c1ccc(O)c(NCc2ccoc2C)c1	585118430	OSPHGHWPLPHTGC-UHFFFAOYSA-N	295.360	2.699	0	50	CFAA	
NCc1cc(C(=O)N2CCC[C@H]2CC2CCCC2)co1	655529287	RRSDEQJUDGOUTH-AWEZNQCLSA-N	276.380	2.923	0	50	CFAA	
COc1ccccc1-c1n[nH]c(Nc2nc(C)cc(C)n2)n1	544303	BPYITBBJGJVGNE-UHFFFAOYSA-N	296.334	2.631	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCCc1nc(C)c(C)s1	1506421242	FTPWJRBTUFATRU-LLVKDONJSA-N	292.452	2.740	0	50	CFAA	
C[C@@H](CN=c1nc(O)c(Cl)c[nH]1)c1ccc(F)cc1	1857531501	HPAMPTQFFDBKAA-QMMMGPOBSA-N	281.718	2.612	0	50	CFAA	
CCCN=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)o1	1875266996	HMOOZAYALPETDS-UHFFFAOYSA-N	271.242	2.999	0	50	CFAA	
Cc1cc(NC(=O)c2cnc(C)nc2)n([C@H](C)C2CC2)n1	1529134322	VRZQZWWJGXRJRT-SNVBAGLBSA-N	285.351	2.513	0	50	CFAA	
CC1=CC2(CCN(Cc3nccn3C3CC3)CC2)OCC1	1704302945	TZWRKABDXKUXMT-UHFFFAOYSA-N	287.407	2.919	0	50	CFAA	
COc1ncccc1-c1nccn1-c1cccc2c1CCO2	1772819509	MZGOYLWEAVWEOB-UHFFFAOYSA-N	293.326	2.878	0	50	CFAA	
COc1ccccc1-c1nnc2n1CCS[C@H]2C	1775980238	VQWDLQUEVITSTK-VIFPVBQESA-N	261.350	2.762	0	50	CFAA	
O=S(=O)(CCc1ccccc1)Nc1ccccc1	5332540	FQFSIIRWMHOOFT-UHFFFAOYSA-N	261.346	2.671	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1	13715498	WEHMHVOTHLIDEM-UHFFFAOYSA-N	296.370	2.878	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C(=O)NCCc2ccccc2)c1	2961307	BUIWPUWLEMEJKY-UHFFFAOYSA-N	296.370	2.601	0	50	CFAA	
CCC(=O)Oc1ccc(C(=O)Nc2cccnc2)cc1	4842186	LHGPAKFXTWIDRE-UHFFFAOYSA-N	270.288	2.649	0	50	CFAA	
NC(=O)COc1ccc(CNc2ccccc2)cc1Cl	4865788	HHHCUDXROYLHRI-UHFFFAOYSA-N	290.750	2.816	0	50	CFAA	
CCCN1CCC(NC(=O)Nc2ccccc2F)CC1	6698682	SSDPTCIRXNFTDX-UHFFFAOYSA-N	279.359	2.822	0	50	CFAA	
CCOc1cc(/C=C2/[C@H](O)C3CCN2CC3)ccc1OC	6701149	JKFJZEMXJWAHRS-OOXMNIKJSA-N	289.375	2.521	0	50	CFAA	
Cc1[nH]nc2ncc(NCc3ccccc3N(C)C)cc12	342352718	AQMAOCXNCMSWQI-UHFFFAOYSA-N	281.363	2.944	0	50	CFAA	
CC1(C)C[C@@H](NCC(=O)Nc2ccccc2F)C(C)(C)O1	132584465	DGNPVJQOYSTNSP-CYBMUJFWSA-N	294.370	2.700	0	50	CFAA	
Cc1cc(C(=O)N[C@H](CCO)c2cccs2)c(C)o1	768865894	HKRQJJLVIMNYCP-GFCCVEGCSA-N	279.361	2.811	0	50	CFAA	
CCOCc1nc(-c2ccc(Oc3ncccn3)cc2)no1	355712971	DIAYUOJQEWWAHU-UHFFFAOYSA-N	298.302	2.855	0	50	CFAA	
C=CC(=O)NCc1ccc(Oc2ccccc2)cn1	1120463070	VKZXGPHRYLPYQA-UHFFFAOYSA-N	254.289	2.676	0	50	CFAA	
C=CC(=O)NCC(=O)N(c1ccccc1)c1ccccc1	1875376149	NJPMWLTYUJJYDY-UHFFFAOYSA-N	280.327	2.654	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2cccc(O)c2)c(C)c1	20302082	YSUDFDDJOBYGGO-UHFFFAOYSA-N	277.345	2.810	0	50	CFAA	
COc1cccc(CN(C)C(=O)c2ccco2)c1OC	36646356	YCPCVXSMDFJCJT-UHFFFAOYSA-N	275.304	2.569	0	50	CFAA	
OCc1ccc(CCCc2ccc(CO)cc2)cc1	409786	AHBVMCACZAQSDP-UHFFFAOYSA-N	256.345	2.847	0	50	CFAA	
CC(C)(C)OC(=O)NC1CC2(CCC(=O)CC2)C1	616567852	ACQHHXXCXSDMLQ-UHFFFAOYSA-N	253.342	2.803	0	50	CFAA	
N=[S@@]1(=O)CCN(C[C@H]2CC23CC3)c2ccccc21	2325771789	QGCJMCBORHTXGT-ADLMAVQZSA-N	262.378	2.712	0	50	CFAA	
O=c1n(Cc2ccc(F)cn2)c2ccccc2n1C1CC1	2325787958	DNAXEJAQHVCRIB-UHFFFAOYSA-N	283.306	2.720	0	50	CFAA	
O=C(Nc1cncc2c1CCC2)NC1Cc2ccccc2C1	2325851317	WCVDMPYNHNTKJW-UHFFFAOYSA-N	293.370	2.859	0	50	CFAA	
CC1CCN(c2nc3ccccc3n3cnnc23)CC1	102228	BIFKLSFKQZXOFW-UHFFFAOYSA-N	267.336	2.514	0	50	CFAA	
c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1	238097	DGRLQDVYINGXQV-UHFFFAOYSA-N	292.386	2.885	0	50	CFAA	
O=Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	296271	FVBVLYDUSHDJOK-UHFFFAOYSA-N	280.732	2.985	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)N(c1ccc(O)cc1)C2	267293	RQCWUEWWALKGHC-UHFFFAOYSA-N	285.299	2.570	0	50	CFAA	
Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1	285167	BKKDKRFPDRPFKB-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	
CCOc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	292657	IVEJRVMYSFAPPE-UONOGXRCSA-N	291.347	2.915	0	50	CFAA	
COc1ccc(-c2csc(N3CCOCC3)n2)cc1	381805	TZNJZGDNHCDDPK-UHFFFAOYSA-N	276.361	2.655	0	50	CFAA	
O=C(O)c1ccc(NC(=O)c2cccc(F)c2)cc1	432969	BDAOMFAJMMJWRL-UHFFFAOYSA-N	259.236	2.776	0	50	CFAA	
O=C(Nc1cccc2ccccc12)C(=O)NC1CCCC1	2497348	BNAIVAKDJGGKLH-UHFFFAOYSA-N	282.343	2.837	0	50	CFAA	
O=c1ccccn1CCOc1ccc(Br)cc1	2866287	LVAGTWWJXBJYLH-UHFFFAOYSA-N	294.148	2.690	0	50	CFAA	
N=c1oc(-c2ccccc2)nn1Cc1ccccc1	4399466	HEKNQGFCPQJOIM-UHFFFAOYSA-N	251.289	2.671	0	50	CFAA	
CCN1CC[C@H](Nc2ccccc2COC)[C@@H](C)C1	221870999	ISVQEAFERUVLQD-ZFWWWQNUSA-N	262.397	2.975	0	50	CFAA	
CN1CCN(Cc2nc(-c3ccco3)no2)c2ccccc21	109823467	ZBSDTKIHBVLTDG-UHFFFAOYSA-N	296.330	2.786	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2CCCC[C@@H]2C1)N1CC2(CCOC2)C1	341974119	UXYZQMVDFFZJHN-RRFJBIMHSA-N	277.408	2.842	0	50	CFAA	
Cc1cccc(F)c1NC(=O)NC1CCC(C(=O)O)CC1	225078219	NSSVFPNYDHCBHK-UHFFFAOYSA-N	294.326	2.899	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N1CCC[C@@H](CN2CCCC2)C1	20637237	YWQXUGMZUWLQIH-CVEARBPZSA-N	276.424	2.677	0	50	CFAA	
Cn1c(C(=O)O)cc2cc(Br)ccc21	9482840	GCGFIFNQFLLJIR-UHFFFAOYSA-N	254.083	2.639	0	50	CFAA	in-vitro
CN(C(=O)[C@@H]1CC=CCC1)C1Cc2ccccc2C1	55627153	FNEQPFGINRQCMW-CYBMUJFWSA-N	255.361	2.969	0	50	CFAA	
Cc1noc([C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n1	112025648	ZXBZKANJODWNKB-LBPRGKRZSA-N	277.299	2.644	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1CO	66354456	PNLHOCUNLNUFIH-ZDUSSCGKSA-N	263.337	2.513	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cc2ccccc2[nH]1	248122927	KPZKKQMSCCAWDR-DLBZAZTESA-N	297.402	2.867	0	50	CFAA	
CSCC[C@@H](CO)n1ccnc1-c1ccc(C)o1	67541924	PAAHWBNHFMVXBK-NSHDSACASA-N	266.366	2.738	0	50	CFAA	
COCC(=O)Nc1ccccc1-c1nc(-c2ccco2)no1	22464230	YWQPNPVLPUBCDO-UHFFFAOYSA-N	299.286	2.582	0	50	CFAA	
c1ccc(N2CCN([C@H]3CCCN(C4CCC4)C3)CC2)cc1	20908666	AVCCESFBTCKRGF-IBGZPJMESA-N	299.462	2.826	0	50	CFAA	
CC(C)c1nnc(CN2CCC[C@H]2c2cccnc2)n1C	346997335	YQYMMCHSNKXRNG-AWEZNQCLSA-N	285.395	2.671	0	50	CFAA	
CCn1nc(C)c(CN2CCC[C@@H](N3CCCC3)C2)c1C	20535455	ZJVGLWJKDLTTDF-MRXNPFEDSA-N	290.455	2.580	0	50	CFAA	
C[C@H](Cn1cccn1)Nc1cccc(Cn2cccn2)c1	137545443	PHAVQDKICCVWFK-CQSZACIVSA-N	281.363	2.629	0	50	CFAA	
C[C@H](c1ccc(F)cc1)n1c(-c2ccc(O)cc2)n[nH]c1=O	65530947	XFNVPUWMWWXWBM-SNVBAGLBSA-N	299.305	2.692	0	50	CFAA	
NC[C@@H]1Cc2cccc(-c3ccc(Cl)cn3)c2O1	67965953	PUBUBFWCLRLWTI-NSHDSACASA-N	260.724	2.664	0	50	CFAA	
CC(=O)Nc1cccc(-c2cc(C(=O)NC3CC3)ccn2)c1	67935321	GRMXATIGOXERJQ-UHFFFAOYSA-N	295.342	2.599	0	50	CFAA	
CCOC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O	151614	MYNHZSHCWKRPPZ-UHFFFAOYSA-N	259.305	2.828	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1cc(-c2ccccn2)n[nH]1	77391766	JSFHKDWVOCWQDC-AVGNSLFASA-N	296.374	2.780	0	50	CFAA	
CCc1nsc(N2CC3(CCC3)[C@@H]2C2CCOCC2)n1	425281788	MEXFBAUYRVYWPJ-ZDUSSCGKSA-N	293.436	2.886	0	50	CFAA	
COCCN1CC[C@@H](CN(C)Cc2cccc(F)c2C)C1	215651995	MKCHXKYANXPXPJ-HNNXBMFYSA-N	294.414	2.534	0	50	CFAA	
CO[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1	72408487	JOMDJDRQWZTWPS-CQSZACIVSA-N	294.358	2.621	0	50	CFAA	
Cc1ccccc1-c1cccc(CN(C)[C@H]2COC[C@@H]2O)c1	215071653	WKJZJIULOCGMLJ-OALUTQOASA-N	297.398	2.854	0	50	CFAA	
COC[C@@H](c1ccccn1)N(C)C(=O)c1cc(C)nc(C)c1	215683736	VMPAZOVQKAJJCR-INIZCTEOSA-N	299.374	2.553	0	50	CFAA	
CCc1ccc(CNC[C@H]2CCO[C@@H]2C(C)C)o1	150981716	YBNGRBUDTVMZJT-IUODEOHRSA-N	251.370	2.993	0	50	CFAA	
CCCCn1c(C)c(CC(=O)N(C)C)c2c1CCCC2=O	39364119	TYUAJZIOGANAPH-UHFFFAOYSA-N	290.407	2.746	0	50	CFAA	
COc1cc(CN2CCC(c3nccc(C)n3)CC2)ccn1	363773298	CBYXTCJJEYSKSC-UHFFFAOYSA-N	298.390	2.568	0	50	CFAA	
CC1(C)CCc2nc(NC(=O)N3CCOCC3)sc2C1	334958197	OASATJCMYLDQTC-UHFFFAOYSA-N	295.408	2.522	0	50	CFAA	
CCCn1ncc(CN2CCC(c3ncc[nH]3)CC2)c1C	215491097	XAEOCEITUNGQPG-UHFFFAOYSA-N	287.411	2.704	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@H]1Cc2cc(F)ccc2O1	126758885	ZQDFKYLQZYKQIQ-CQSZACIVSA-N	275.254	2.907	0	50	CFAA	
Cc1ccccc1-c1noc(CNC(=O)C2CCCC2)n1	72117604	YCUITGUMPJBRRF-UHFFFAOYSA-N	285.347	2.851	0	50	CFAA	
COC1(C(=O)N[C@H](C)CCC2CCCCC2)CCNCC1	159167434	WFFLHEKVBXFYLC-CQSZACIVSA-N	296.455	2.620	0	50	CFAA	
O=[S@](CCSC(=S)N1CCCC1)c1ccccc1	128170808	LTCFTTOWCLQOIV-SFHVURJKSA-N	299.486	2.908	0	50	CFAA	
CC[C@@H](NC(=O)Cc1ccncc1)c1ccc(C)cn1	222304114	VKHPZGDGMHEMNS-CQSZACIVSA-N	269.348	2.595	0	50	CFAA	
Cc1nnc(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)s1	329788910	SBPUEMWPBVALRT-WDEREUQCSA-N	265.382	2.545	0	50	CFAA	
CCOc1ccccc1CNS(=O)(=O)c1cccs1	48907272	OPUHDNGLJYFORA-UHFFFAOYSA-N	297.401	2.625	0	50	CFAA	
O=C(c1cc(C2CC2)[nH]n1)N1CC[C@H]1c1cccs1	198098908	PTKCGUDPLDYSGG-LBPRGKRZSA-N	273.361	2.936	0	50	CFAA	
Cc1oc2c(c1-c1nc([C@@H]3CCOC3)no1)C(=O)CCC2	96153270	QDUJOKHPGGXRQM-SECBINFHSA-N	288.303	2.661	0	50	CFAA	
CSCCCNCc1cc(=O)c2cc(F)ccc2[nH]1	95378766	AGLMVTHVDHXBPF-UHFFFAOYSA-N	280.368	2.510	0	50	CFAA	
O=C(Nc1cncc(F)c1)N1C[C@H]2CC=CC[C@H]2C1	97675315	MBVWRNXLFVQEPN-PHIMTYICSA-N	261.300	2.651	0	50	CFAA	
O=C([C@H]1CCOC1)N(Cc1ccccn1)C1CCCCC1	97744637	XBKPDAZXAPICRO-AWEZNQCLSA-N	288.391	2.779	0	50	CFAA	
Cc1occc1C(=O)N1CC[C@H](Cc2cccc(CO)c2)C1	95371597	RIGTUEPMSIOEPD-OAHLLOKOSA-N	299.370	2.785	0	50	CFAA	
C[C@@H](NCc1cn(C)nc1-c1ccccc1)c1nccn1C	180414283	BEUONARJECTSRQ-CYBMUJFWSA-N	295.390	2.671	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](CC2CC2)[C@H]1C(=O)O	261361097	IUWKSGLMVOTFRQ-NEPJUHHUSA-N	283.368	2.887	0	50	CFAA	
C=CC(=O)NCc1cccc(Oc2ccc(F)cc2)n1	1346091065	QYJZBFOLXSJELR-UHFFFAOYSA-N	272.279	2.815	0	50	CFAA	
COc1cc(C(=O)O)cc(-c2cccc(C(=O)N(C)C)c2)c1	65354376	OXSSFYRDUCQHEX-UHFFFAOYSA-N	299.326	2.762	0	50	CFAA	in-vitro
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	1565528987	NSWCQOYOWHHOFP-SCRDCRAPSA-N	287.407	2.878	0	50	CFAA	
O=C([C@H]1CCCO1)N1CCCc2cc(F)c(F)c(F)c21	585124722	OYQVJJRNQQISFN-SNVBAGLBSA-N	285.265	2.562	0	50	CFAA	
C[C@H]1CCCC[C@H]1CN1CCOC2(CCOCC2)C1	195560421	VQPBCXLSNVDNAQ-GJZGRUSLSA-N	267.413	2.694	0	50	CFAA	
Cc1ccc(OCCN(C)c2ncnc3onc(C)c23)cc1	195506704	NXCXKVSVAVZDIB-UHFFFAOYSA-N	298.346	2.750	0	50	CFAA	
Cc1ccc(F)c(CCNC(=O)C2(c3cccnc3)CC2)c1	574015648	SCVDOMPITGRKRM-UHFFFAOYSA-N	298.361	2.920	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)cc1	133436	HMQHVBWYODJWNW-NSHDSACASA-N	254.717	2.641	0	50	CFAA	
CCOc1ccc(NC(=O)Nc2ccc(C(N)=O)cc2)cc1	611461	LMOUPAIMBNLRDG-UHFFFAOYSA-N	299.330	2.828	0	50	CFAA	
Cc1cc(Br)ccc1NC[C@@H]1CCCN1	12404753	GNVQSAGZPLQDNV-NSHDSACASA-N	269.186	2.921	0	50	CFAA	in-vitro
CCOC(=O)c1cnc2c(Br)cccc2c1O	18254723	XDDQBYKFJZYKPE-UHFFFAOYSA-N	296.120	2.880	0	50	CFAA	in-vitro
C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccccc1	4484392	JDTVWPKUSSVTKG-IAQYHMDHSA-N	269.300	2.854	0	50	CFAA	
O=C(Cc1ccccc1)OCC(=O)c1ccccc1	440053	YUVGYHKICRFUPB-UHFFFAOYSA-N	254.285	2.655	0	50	CFAA	
Fc1cccc(CN2CCCN3CCC[C@H]3C2)c1F	247495157	CUJJXLQVUTXTKU-ZDUSSCGKSA-N	266.335	2.635	0	50	CFAA	
CC(C)Sc1ccccc1C(=O)NCCCN(C)C	16651721	HUDOFGBZJSURAK-UHFFFAOYSA-N	280.437	2.869	0	50	CFAA	
Nc1ccc(Cl)c(C(=O)NCc2ccccc2)c1	19265250	GTBFGUQRWWDFAV-UHFFFAOYSA-N	260.724	2.852	0	50	CFAA	
CC(C)CC(=O)N1CCN(Cc2ccccc2F)CC1	19782447	VNHTZYLMJBBNPV-UHFFFAOYSA-N	278.371	2.516	0	50	CFAA	
C[C@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1	1649222	VDUIGYAPSXCJFC-JTQLQIEISA-N	292.331	2.719	0	50	CFAA	biogenic,in-vitro
O=C(CNC(=O)c1ccccc1)Nc1ccc(Cl)cc1	1467531	IADBGGYXHBAYEF-UHFFFAOYSA-N	288.734	2.709	0	50	CFAA	
S=c1oc(-c2ccco2)nn1CN1CCCCC1	4905027	XRVZTRXTEKBJGV-UHFFFAOYSA-N	265.338	2.909	0	50	CFAA	
Cc1cc(-c2nnc3n2C[C@@H](Cc2ccccc2)C3)on1	1857683279	TZVURWMTFQCFMG-ZDUSSCGKSA-N	280.331	2.657	0	50	CFAA	
Cc1cnc([C@@H](C)CNC(=O)Nc2ccc(F)cn2)s1	122698532	XXQRZAUBEXWNQM-QMMMGPOBSA-N	294.355	2.911	0	50	CFAA	
C[C@@H]1CCC[C@@H](NC(=O)Nc2cnn(C)c2Cl)C1	874434937	HTZRRQDWOPZELF-RKDXNWHRSA-N	270.764	2.774	0	50	CFAA	
CC(C)n1cnc2cc(C(=O)N(C)c3ccn(C)n3)ccc21	1875262382	YFQKOMYBWULFHM-UHFFFAOYSA-N	297.362	2.627	0	50	CFAA	
CC(C)Cn1nccc1C(=O)Nc1ccnc(C2(C)CC2)n1	890256128	BJMGSZRERRADJO-UHFFFAOYSA-N	299.378	2.633	0	50	CFAA	
c1cc(-c2noc(C34CCC(CC3)C4)n2)n2nccc2n1	896306979	SUZJORWQYAMAKP-UHFFFAOYSA-N	281.319	2.611	0	50	CFAA	
Cc1cccc(C)c1NC(=O)c1cccc(-n2cnnn2)c1	418358	LXPFGZFZRYKTKI-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
CO[C@@H]1CCCN(c2ccc(Br)c(C)n2)C1	230078123	PHTOMGXERCLQGD-SNVBAGLBSA-N	285.185	2.768	0	50	CFAA	
O=C1C[C@](O)(C(F)(F)F)Oc2ccc(Cl)cc21	185394	XSIUPZCCHUQFKR-SECBINFHSA-N	266.602	2.556	0	50	CFAA	
CNC(=O)c1c(-c2ccccc2Cl)noc1C	304214	WPXCVBULBNOMKR-UHFFFAOYSA-N	250.685	2.663	0	50	CFAA	
COc1ccc(C(=O)Oc2cccc(C=O)c2)cc1	565984	AZDDZTAYYQDDSA-UHFFFAOYSA-N	256.257	2.727	0	50	CFAA	
O=C(NC1(c2ccc(Cl)cc2)CCC1)[C@@H]1CCOC1	50357708	UNESWCMHVZPKJR-LLVKDONJSA-N	279.767	2.872	0	50	CFAA	
O=C(c1csc(NCc2ccccc2)n1)N1CCCC1	61717699	VHAMOLKUXHTPFO-UHFFFAOYSA-N	287.388	2.991	0	50	CFAA	
CC(C)n1cc(NC(=O)Cc2cccc(F)c2)cn1	66412256	AZBXDKWELXONBD-UHFFFAOYSA-N	261.300	2.784	0	50	CFAA	
COC(=O)NCc1ccc(NC(=O)c2cccs2)cc1	117166691	NVMAHGSVQKGIAC-UHFFFAOYSA-N	290.344	2.856	0	50	CFAA	
C[C@@H](C(=O)Nc1ccccc1)n1ncc2ccccc2c1=O	65365669	IQXZYHJHHKKQKF-LBPRGKRZSA-N	293.326	2.596	0	50	CFAA	
CCn1cc(-c2nncn2[C@H](C)c2ccccc2)cn1	67852147	WYXKCVAPPAAWBO-GFCCVEGCSA-N	267.336	2.771	0	50	CFAA	
COc1c(C(N)=O)cc2ccccc2c1Br	20136219	DMPPWKIGDYTFHB-UHFFFAOYSA-N	280.121	2.710	0	50	CFAA	
Nc1nc(CNc2ccc(-c3ccccc3)nn2)cs1	32500673	XIEFJORMSBTDOY-UHFFFAOYSA-N	283.360	2.794	0	50	CFAA	
O=C1[C@@H](c2ccccc2)NC(=S)N1C1CCCCC1	308395	WOHNFMZEOMNSIH-CYBMUJFWSA-N	274.389	2.777	0	50	CFAA	
Cc1ccc2c(c1)cc(CN(C)Cc1cnccn1)n2C	216195053	DQSNMYAXAFXYMF-UHFFFAOYSA-N	280.375	2.909	0	50	CFAA	
Cc1csc2c(=O)n([C@H](C)Cc3cccnc3)cnc12	32573445	FDBKOOAQKMJOLE-LLVKDONJSA-N	285.372	2.965	0	50	CFAA	
Cc1ccccc1[C@H](Cn1ccnc1-c1c[nH]cn1)N(C)C	72470447	DIGHAJRRMXJTSP-INIZCTEOSA-N	295.390	2.885	0	50	CFAA	
CN(C(=O)Nc1c[nH]nc1-c1nccs1)C1CCCC1	333046819	ACSRUHCVIVPHFE-UHFFFAOYSA-N	291.380	2.940	0	50	CFAA	
CC[C@H]1CN(CCC(=O)O)CC[C@@H]1c1ccccc1	237040630	NGGXMWOLXABIBW-ZFWWWQNUSA-N	261.365	2.977	0	50	CFAA	
O=C(NCC1CC1)N1CCC[C@@H](n2cnc3ccccc32)C1	377538147	SVJNEMABZRZAKD-CQSZACIVSA-N	298.390	2.793	0	50	CFAA	
c1cnn2ncc(-c3nc(C4CCCCC4)no3)c2c1	333847115	WLXYCOCUVVPTSW-UHFFFAOYSA-N	269.308	2.827	0	50	CFAA	
O=S1(=O)CCC[C@H](Cc2cccc3cc[nH]c23)C1	77339935	JQMFEYOPVWLMRY-LLVKDONJSA-N	263.362	2.535	0	50	CFAA	
CN(C(=O)c1ccccc1Cl)[C@@H]1CCCC[C@@H]1O	10543066	LFZQNRZRDIBOBY-OLZOCXBDSA-N	267.756	2.716	0	50	CFAA	
O=C(CCc1ccccc1)NCCCc1ccncc1	223925139	PRPDXWTVYAOYBV-UHFFFAOYSA-N	268.360	2.763	0	50	CFAA	
CCN(CC)CCSc1ncc(SC)cn1	240900778	ITUVBFCEWIPPBW-UHFFFAOYSA-N	257.428	2.632	0	50	CFAA	
O=Cc1cnn(-c2ccc(OC(F)(F)F)cc2)c1	222920752	ASJOUPUQIHVVCZ-UHFFFAOYSA-N	256.183	2.583	0	50	CFAA	
CC(C)c1noc([C@H](C)NC(=O)c2ccsc2)n1	223244864	YXPVVSQWKRWONZ-QMMMGPOBSA-N	265.338	2.746	0	50	CFAA	
O=S(=O)(c1cccs1)N1CCC[C@@H]1c1ccccn1	48959911	OXPGRCWJYBZUFN-GFCCVEGCSA-N	294.401	2.669	0	50	CFAA	
CNC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1	48513968	GFEMGWCWDBPPOJ-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
COc1ccc(-c2ccccc2S(=O)(=O)N(C)C)cc1	85477034	IPYAFOBGBXTMHQ-UHFFFAOYSA-N	291.372	2.613	0	50	CFAA	
CCCCn1ccnc1C1CCN(C(=O)CSC)CC1	95502366	DKFYPTAJGZNGSE-UHFFFAOYSA-N	295.452	2.752	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCC[C@@](CO)(CC2CC2)C1	91931003	MPHFRTLWCLVGLC-CYBMUJFWSA-N	293.329	2.730	0	50	CFAA	
COc1ccc(C[C@@H]2COc3ccccc3C2)cc1C(N)=O	91305740	KTOPNDKPZMEJTQ-ZDUSSCGKSA-N	297.354	2.588	0	50	CFAA	
COc1ccc(OCCN2C(=O)OC[C@@H]2C(C)C)cc1	95504681	PLBGDLVCBCBHEW-CQSZACIVSA-N	279.336	2.551	0	50	CFAA	
CC(C)c1noc(-c2cnc(-c3ccncc3)nc2)n1	95376767	LZSIRMUIJPYEAY-UHFFFAOYSA-N	267.292	2.712	0	50	CFAA	
C[C@@H]1CN(Cc2nccn2Cc2ccccc2)CC[C@]1(C)O	91536759	QCHRPMSNVPRCJI-QAPCUYQASA-N	299.418	2.524	0	50	CFAA	
Cc1cc(NC(=O)N[C@H]2CC(C)(C)OC2(C)C)ccn1	181846359	KAALZNMLLYIHRH-LBPRGKRZSA-N	277.368	2.858	0	50	CFAA	
CCS(=O)(=O)NCc1nc2cc(C(C)(C)C)ccc2o1	534637355	CYXKYTBYYZVGDP-UHFFFAOYSA-N	296.392	2.565	0	50	CFAA	
Cc1cc(-c2ccccc2C(=O)O)nc(N2CCCC2)n1	534670857	GTVFFBXZSMQYKQ-UHFFFAOYSA-N	283.331	2.750	0	50	CFAA	
O=C1c2nc(Cl)ccc2CCN1Cc1ccccc1	149764589	MHZYPAHWCCVKDS-UHFFFAOYSA-N	272.735	2.934	0	50	CFAA	
CCC1(CC)C[C@H]1CNC(=O)N(C)Cc1ncc(C)[nH]1	534588282	VHEQKRDOBGRMDS-LBPRGKRZSA-N	278.400	2.686	0	50	CFAA	
CC(C)N1CCC(CN2CC[C@H](O)CC(C)(C)C2)CC1	828630074	TZAMVGUAAMYIEA-INIZCTEOSA-N	282.472	2.590	0	50	CFAA	
C=CC(=O)Nc1cnn(-c2cc(C)ccn2)c1CCC	1356519580	FLYXUYLPUFXHEA-UHFFFAOYSA-N	270.336	2.653	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@@H]1C(=O)Nc1nnc(C(C)(C)C)s1	407963573	IDWIUQXUAVRXRR-YIZRAAEISA-N	283.397	2.588	0	50	CFAA	
Cc1ccnc(N2CCC[C@@H]2c2nc3c([nH]2)CCCC3)n1	275696373	RGBSMXCGKNHSNU-CQSZACIVSA-N	283.379	2.728	0	50	CFAA	
C[C@@H](C(=O)N[C@H]1CCCNC1)c1ccc2ccccc2c1	170056688	JRAGWQOQDZMXOD-DYVFJYSZSA-N	282.387	2.812	0	50	CFAA	
CC[C@@H](C)[C@@H](C(=O)OCc1ncnn1C)c1ccccc1	170594653	NPGQQQALVNXHQU-IUODEOHRSA-N	287.363	2.688	0	50	CFAA	
CC[C@@H](C)CN1CCN(c2nncc3ccccc23)CC1	170591162	XNBILAMRQAOKSV-CQSZACIVSA-N	284.407	2.798	0	50	CFAA	
COC(=O)c1ccc(CNc2nnc(C(C)C)o2)cc1	187897069	DJCVVJHBTDUGFU-UHFFFAOYSA-N	275.308	2.592	0	50	CFAA	
COc1ccccc1C[C@@H](C)NCC[C@H]1CCCN1C	2498203	XTNDQECBOQUYKJ-GDBMZVCRSA-N	276.424	2.700	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](O)CC(=O)c2ccccc2)cc1	401403	QDLHNDMSFVKXAU-INIZCTEOSA-N	283.327	2.567	0	50	CFAA	
CCN(CC)C(=O)[C@H](C)N1CC[C@@H](c2ccccc2)C1	229720099	BTRGSDZEZVINML-GOEBONIOSA-N	274.408	2.733	0	50	CFAA	
CC[C@@H]1CN(c2ccc(Br)c(C)n2)CCO1	230075650	SMJPOAQIZZGMLZ-SNVBAGLBSA-N	285.185	2.768	0	50	CFAA	
C[C@@]1(C2CC2)Cc2nnc(CCNc3ccccc3)n2C1	1775979514	JHFWGLMMBMZOJF-QGZVFWFLSA-N	282.391	2.905	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1	5698725	LUPVVMZLWZQPGV-UHFFFAOYSA-N	297.326	2.752	0	50	CFAA	
CC1CCN(C(=O)c2cncc(Br)c2)CC1	5482691	MCTVUMKZVBZFJO-UHFFFAOYSA-N	283.169	2.716	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1C(=O)N[C@H](C)CC	13763547	QXJUZPGOKYXPGB-TXEJJXNPSA-N	276.380	2.743	0	50	CFAA	
Cc1n[nH]c(Nc2ccc(Cl)c(Cl)c2)nc1=O	16776943	JPLKEJVDCVBROZ-UHFFFAOYSA-N	271.107	2.524	0	50	CFAA	
CCC(=O)Nc1ccc(NC(=O)C(C)C)c(OC)c1	4554771	ASPPIYHMONKTOY-UHFFFAOYSA-N	264.325	2.638	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)c1cc(-c3ccccc3)no1)C2	1857694286	JKMGFICPZHKTPV-LRDDRELGSA-N	268.316	2.824	0	50	CFAA	
Cc1c(NC(=O)CCc2nnc[nH]2)cccc1C(F)(F)F	119776272	AJXOALYZXIPIQG-UHFFFAOYSA-N	298.268	2.703	0	50	CFAA	
Cc1cc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)no1	4869856	YWAXAYJPIRNJPX-LSDHHAIUSA-N	276.336	2.707	0	50	CFAA	
O=C(CCc1cccc(F)c1F)N[C@H]1CC12CCOCC2	456222537	UMJKABMNYSBSQU-ZDUSSCGKSA-N	295.329	2.583	0	50	CFAA	
CCc1cnccc1CNC(=O)[C@@H]1[C@H]2CCCC[C@H]21	252512487	RGZIQQWLIOAGBL-FICVDOATSA-N	258.365	2.696	0	50	CFAA	
CCN1CC[C@@H](NCc2c(C)nn(-c3ccccc3)c2C)C1	389535183	JCLMOBUDODGJMR-MRXNPFEDSA-N	298.434	2.673	0	50	CFAA	
NC(=O)c1ccc(/C=C/c2nc(-c3ccccc3)no2)o1	904238898	YNARQPPSYVLVQE-VQHVLOKHSA-N	281.271	2.599	0	50	CFAA	
CCc1ncc(CNC(=O)C2(OC)CCCCCC2)o1	821830593	GRQKNBGTLBHNRX-UHFFFAOYSA-N	280.368	2.593	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1Cc1ccc(F)c2cccnc12	952845874	FJICRHBTUYJZQS-STQMWFEESA-N	288.366	2.967	0	50	CFAA	
COc1ccc(C[C@H](C)NC2CCC(O)CC2)cc1	12383618	HTQHOJCMBXAHET-GRTSSRMGSA-N	263.381	2.519	0	50	CFAA	
NCC[C@@H]1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)[nH]2)C1	1875292631	OCNVPQMNZUWFRA-DZGCQCFKSA-N	297.402	2.929	0	50	CFAA	
CN(C)[C@@H]1CC[C@@H]2CN(Cc3cncc(Cl)c3)C[C@@H]2C1	1875272186	WFWGBYBJXUZBGB-IJEWVQPXSA-N	293.842	2.897	0	50	CFAA	
Cc1[nH]nc(CNc2cc([C@H]3CCOC3)ccn2)c1C	1875293389	OCZQIQQSDYHKAZ-ZDUSSCGKSA-N	272.352	2.538	0	50	CFAA	
O=C(NCCN1CCC=Cc2ccccc21)N1CCCC1	1875307986	OESAHPJUKNYZFR-UHFFFAOYSA-N	285.391	2.715	0	50	CFAA	
Fc1ccc(CN2CCC[C@]3(CCNC3)C2)cc1F	72162940	PFZNQQUPANSXIR-OAHLLOKOSA-N	266.335	2.540	0	50	CFAA	
CC[C@@H](COC)NCc1c(Cl)cncc1Cl	865471971	XNWGINOESMPXSR-QMMMGPOBSA-N	263.168	2.903	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1scc2c1OCCO2	100017	SVLXVYGKEJSGQU-NXEZZACHSA-N	281.377	2.922	0	50	CFAA	
COc1ccc(CCC(=O)Nc2cc(C)on2)cc1OC	12446690	PDPCWCMINYWCAN-UHFFFAOYSA-N	290.319	2.572	0	50	CFAA	
Cc1cc(C)n(-c2cc(-c3ccccc3)nc(N)n2)n1	209496	VFECHNDVDDBTGR-UHFFFAOYSA-N	265.320	2.528	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCCC2)c(Br)c1	210734	WCODILAKCDZPAO-UHFFFAOYSA-N	298.180	2.759	0	50	CFAA	
COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C	310057	NXGZROGLBMTUIV-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
O=C1C[C@@H](Cc2ccccc2)C(=O)N1c1cccc(O)c1	1163621	CIHXUSMLIILYQP-CYBMUJFWSA-N	281.311	2.514	0	50	CFAA	
O=C1N(C2CC2)CCC[C@@]12CCCN2Cc1ccccc1	2356134869	GIHJCDZDKXZILJ-SFHVURJKSA-N	284.403	2.806	0	50	CFAA	
O=C1[C@H](Nc2ccccc2)CCN1c1ccccc1	3156435	RCMVSOSLBASONY-OAHLLOKOSA-N	252.317	2.904	0	50	CFAA	
Cc1cccc(Cc2c(C)nc3c(C(=O)O)cnn3c2C)c1	4671720	HXPMNHCVJPBFDQ-UHFFFAOYSA-N	295.342	2.944	0	50	CFAA	
Cc1cccc(NC(=O)C(=S)N2CCCC2)c1C	4826303	CLTAEOZAAMZIBA-UHFFFAOYSA-N	262.378	2.665	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCc1ccccc1Cl	4997340	HAHODSYNGUSLMB-RYUDHWBXSA-N	295.766	2.847	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1C	8131870	DNCDBNNKKWXPMS-UHFFFAOYSA-N	267.394	2.786	0	50	CFAA	
CCn1nnnc1NCc1ccc(-c2ccccc2)cc1	8340069	SOPOKLPOOGJYAO-UHFFFAOYSA-N	279.347	2.972	0	50	CFAA	
c1ccc2c(c1)OCC[C@H]2CNc1ncnc2oncc12	225503861	MBPWERRYULJMHJ-JTQLQIEISA-N	282.303	2.596	0	50	CFAA	
Cc1cc(C)nc(NC(=N)N2N=CC[C@@H]2c2ccccc2)n1	9287161	YPORFSMUOOITPH-CQSZACIVSA-N	294.362	2.873	0	50	CFAA	
Clc1ccccc1C1=C[C@@H](c2ccco2)n2nnnc2N1	100774479	YIFOLPZXEASCAI-LBPRGKRZSA-N	299.721	2.976	0	50	CFAA	
O=C1CCC[C@@H](c2ccc(Br)cc2)N1	118280821	SFPGNDANMWJZEN-JTQLQIEISA-N	254.127	2.790	0	50	CFAA	
COC(C)(C)c1noc(-c2csc([C@H]3CCCO3)n2)n1	349648371	KHKMULGXWMDQCK-SECBINFHSA-N	295.364	2.926	0	50	CFAA	
C=Cc1cccc(CN2CCN(c3ncc(F)cn3)CC2)c1	65468780	SIETVICXLZHEIV-UHFFFAOYSA-N	298.365	2.581	0	50	CFAA	
CCn1cc(Cl)c(C(=O)N2[C@@H](C)CCC[C@@H]2C)n1	2780735	BOHPPYWXRIVZIH-UWVGGRQHSA-N	269.776	2.960	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](C)CN2Cc2nccc(N)n2)c1	253427247	XZWFACYWXOGZGQ-DOMZBBRYSA-N	298.390	2.651	0	50	CFAA	
CC(C)(C)OCCN1[C@H]2CC[C@H]1[C@@H](C(=O)OC(C)(C)C)C2	253431208	UJLKXSGWEYUODU-IHRRRGAJSA-N	297.439	2.996	0	50	CFAA	
COC(=O)C1=C(C)N(C)C(=O)C[C@H]1c1cccc(Cl)c1	4784873	FUHVEARNAPAHOV-LBPRGKRZSA-N	293.750	2.733	0	50	CFAA	
c1ccc2cc(N3CCN(C[C@@H]4CCNC4)CC3)ccc2c1	77357749	IQKZQPFNRGVYFP-MRXNPFEDSA-N	295.430	2.571	0	50	CFAA	
O=C1CCC(C(=O)O)(c2cccc(Cl)c2)CC1	35630109	RTHQIXYCYJHTTI-UHFFFAOYSA-N	252.697	2.806	0	50	CFAA	
Cc1cc(CNC(=O)/C=C/c2ccc(Cl)s2)n(C)n1	492910996	KMNFZCURYSYGSO-GQCTYLIASA-N	295.795	2.773	0	50	CFAA	
CCOc1cc(C(=O)N2CCC3(CCO3)CC2)ccc1C	374431717	ZSXXLQZWYLMYGN-UHFFFAOYSA-N	289.375	2.789	0	50	CFAA	
O=C(NC1(c2cc(F)ccc2F)CC1)[C@H]1CCCCO1	216190029	PKRZSISYEUDQPM-CYBMUJFWSA-N	281.302	2.639	0	50	CFAA	
CSCCCNC(=O)Nc1cc(NC(C)=O)ccc1C	77271280	IIMKACGWBKTUHB-UHFFFAOYSA-N	295.408	2.828	0	50	CFAA	
Cc1nccc(-c2cccc(NC(=O)[C@H]3CC[C@@H](N)C3)c2)n1	72476066	MQBHTZXYWWISFH-UONOGXRCSA-N	296.374	2.518	0	50	CFAA	
C[C@@H](c1cccc(O)c1)N(C)C(=O)c1cc(N(C)C)ccn1	131729766	QXEFIRFVRAEXLR-LBPRGKRZSA-N	299.374	2.686	0	50	CFAA	
Cc1cccc2nc(CN3CC[C@H](CC4CC4)C3)cc(=O)n12	339679506	RGGIOHHDWVAKIY-OAHLLOKOSA-N	297.402	2.625	0	50	CFAA	
c1ccc(-n2cn[nH]c2=NCc2scnc2C2CC2)cc1	340701539	WCGAHPXDGBOTAS-UHFFFAOYSA-N	297.387	2.635	0	50	CFAA	
C[C@H](C(=O)NCCCCc1ccccc1)n1ccnc1	426618110	JZZXJVZJDQHLNI-CQSZACIVSA-N	271.364	2.583	0	50	CFAA	
O[C@@H]1CCN(c2ccnc(-c3cccc4ccsc34)n2)C1	426402143	YCDBWEBSKFSBIA-GFCCVEGCSA-N	297.383	2.929	0	50	CFAA	
CSc1ccccc1C(=O)N1CC[C@H]2CCN(C)C[C@@H]21	225494910	CCWZZFNCHWTIDA-OCCSQVGLSA-N	290.432	2.575	0	50	CFAA	
CSC[C@@H](C)NC(=O)N[C@@H](C)c1ccsc1	619758718	BRWBAZYDSNVWDG-BDAKNGLRSA-N	258.412	2.860	0	50	CFAA	
Cc1ccc(-n2cccn2)c(CN(C)Cc2cnccn2)c1	97632054	DYEVBZARQAUSMT-UHFFFAOYSA-N	293.374	2.603	0	50	CFAA	
C[C@@H](O)c1nc(C2CCOCC2)nn1CC1CCCCC1	97076622	WFRIMFPNWBPMHU-GFCCVEGCSA-N	293.411	2.806	0	50	CFAA	
CCSC[C@H](C)NCC1(CN2CCCC2)CC1	534675292	IHHZKHLLDJPGKY-ZDUSSCGKSA-N	256.459	2.594	0	50	CFAA	
O=C(O)[C@H](O)c1cc(Cl)cc(OC(F)F)c1Cl	263623932	LXRJYKUYBHUFIM-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
Oc1cc(F)c(OC(F)F)c(Br)c1	263622714	AEGJAVWXTHPFLD-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
Cc1nc(N(C)Cc2noc(C3CC3)n2)nc2c1CCCC2	823737610	OMAUTGQZNNRYNH-UHFFFAOYSA-N	299.378	2.561	0	50	CFAA	
C[C@H](CCn1cccn1)N1CCCN(c2ccccc2)CC1	670456844	ZRCBIHRFAMXUOR-QGZVFWFLSA-N	298.434	2.874	0	50	CFAA	
O=C(C1CCC1)N1CCC[C@@H]1Cn1cnc2ccccc21	270126305	NFFRJGSTCZIRJR-CQSZACIVSA-N	283.375	2.827	0	50	CFAA	
Cc1cccc(Cl)c1NC(=O)N1CCOCC1	396939	HAWNWOWEWBKNET-UHFFFAOYSA-N	254.717	2.513	0	50	CFAA	
CC[C@@H](C)Oc1cc(C)ccc1CN1C(=O)N[C@@H](C)C1=O	170592702	ADOGETQZNOMBFE-NEPJUHHUSA-N	290.363	2.613	0	50	CFAA	
CCOC(=O)[C@H](Cc1ccccc1)N(C)CCOC(C)C	170623618	MIJLDVQRWUXWHN-INIZCTEOSA-N	293.407	2.518	0	50	CFAA	
O=C(O)[C@H](c1cccnc1)N1CCCc2ccccc2C1	584118927	QPDQENXPVGKKGZ-INIZCTEOSA-N	282.343	2.656	0	50	CFAA	
CCCOc1ccccc1NC(=O)N1CC(COC)C1	585138081	MQYNNRGJHGYMGZ-UHFFFAOYSA-N	278.352	2.586	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N(C(C)C)C(C)C	586136006	NQLALSSZQCPUQA-UHFFFAOYSA-N	285.409	2.811	0	50	CFAA	
c1cncc([C@H]2C[C@@H]2N=c2nc(C3CCCC3)[nH]s2)c1	643189782	LGXNELGAHQKGLQ-OLZOCXBDSA-N	286.404	2.981	0	50	CFAA	
CN(C)C(=O)CCCSc1nc2cc(Cl)cnc2[nH]1	191456324	COTKWTHPECMIMZ-UHFFFAOYSA-N	298.799	2.572	0	50	CFAA	
Cc1ccc(C(=O)O[C@H](C)C(=O)N(C)C(C)C)c(F)c1	784001821	RYGBTNQVZRFCFF-LLVKDONJSA-N	281.327	2.546	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N(CC(=O)O)C(C)C	232667483	RSUJPGVZYGFYIK-UHFFFAOYSA-N	269.728	2.584	0	50	CFAA	
Cc1cnc([C@@H](C)Nc2ncnc(N)c2Cl)s1	235221605	AOQNIGFWKTXKRS-ZCFIWIBFSA-N	269.761	2.650	0	50	CFAA	
CCc1ccc(CNC(=O)Cc2cccc(N)c2)s1	224898091	LCRFFKJMDQDHDY-UHFFFAOYSA-N	274.389	2.752	0	50	CFAA	
CCc1c(C)cc(C)cc1OC[C@H](O)CNC(C)C	395797	ZWQZRKMDLSIKGL-CQSZACIVSA-N	265.397	2.604	0	50	CFAA	
Cc1cc(C)nc(N(C#N)Cc2ccccc2C)n1	470571	JGHKXZQQFUTXDS-UHFFFAOYSA-N	252.321	2.890	0	50	CFAA	
CCCSCc1nnc2sc(-c3cccnc3)nn12	1772491241	AYUQFRZOUQCHSL-UHFFFAOYSA-N	291.405	2.891	0	50	CFAA	
CC(C)(C)c1ccc(OCCSc2n[nH]c(N)n2)cc1	5833415	XNUDYDQUSSPXGI-UHFFFAOYSA-N	292.408	2.856	0	50	CFAA	
O=Cc1ccc(OCCN2CCCC2)c(Br)c1	11864052	XCDYQVGYDMQRNN-UHFFFAOYSA-N	298.180	2.736	0	50	CFAA	
CCOC(=O)c1cc(-c2ccccn2)c(=O)n2ccccc12	13208085	YAVMUMPTDLVFQD-UHFFFAOYSA-N	294.310	2.538	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)C[C@@H](C)O1	16982409	GCBXVGDTMAULPU-AOOOYVTPSA-N	268.744	2.981	0	50	CFAA	
COc1cccc([C@H](C)NC(=O)c2c(C)noc2C)c1	2738028	IWXNCIKVRQKEIA-VIFPVBQESA-N	274.320	2.791	0	50	CFAA	
CN1C[C@@H](Cn2ccnc2-c2cccc(Cl)c2)CC1=O	1857677549	HOPMENOKERBPAX-NSHDSACASA-N	289.766	2.682	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccc(C(=O)O)cc1	282519	VNHSSBYXYMABJC-UHFFFAOYSA-N	255.273	2.566	0	50	CFAA	in-vitro
CC[C@@H]1CN(c2ccc(S(=O)(=O)CC)cc2)CCS1	225519934	PFAXIZJAOJPPHH-CYBMUJFWSA-N	299.461	2.812	0	50	CFAA	
c1nnc([C@@H]2CCCN(CCCCC3CCOCC3)C2)[nH]1	252510366	ZIMQHLIMDIXGKM-OAHLLOKOSA-N	292.427	2.581	0	50	CFAA	
C[C@@H](N)CC(=O)N1CCC[C@]2(CCCc3ccccc32)C1	261867812	QIAISWIVAQWDLD-RDTXWAMCSA-N	286.419	2.620	0	50	CFAA	
Cc1nc(N[C@@H](C)c2nc[nH]n2)cc(SC(C)C)n1	1875275753	HNRZLCIXRSJLDZ-QMMMGPOBSA-N	278.385	2.577	0	50	CFAA	
O=C(c1ccc2nonc2c1)N1CC[C@@H]2CCCC[C@H]2C1	1875266374	CNNYURYTXBAPAX-AAEUAGOBSA-N	285.347	2.875	0	50	CFAA	
c1ccc(-n2ncc(NCc3cnc(C4CC4)nc3)n2)cc1	1875283783	AAVHWEVUYOCNFJ-UHFFFAOYSA-N	292.346	2.547	0	50	CFAA	
CN(C(=O)COC1CCC1)[C@@H]1CCc2ccccc21	1875326022	YBJJBUJUDJLXQL-OAHLLOKOSA-N	259.349	2.701	0	50	CFAA	
C=CC(=O)N1CCN([C@H](C)c2ccccc2Cl)CC1	888102401	VPSYMHLCVVPWNE-GFCCVEGCSA-N	278.783	2.731	0	50	CFAA	
CCN1CCN(Cc2cccc3ccccc23)CC1	19537264	PPBSKIUHAMTMQB-UHFFFAOYSA-N	254.377	2.977	0	50	CFAA	
CC1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1	4163031	DOQRPECIODCHPP-UHFFFAOYSA-N	270.332	2.609	0	50	CFAA	
Cc1cccc2cc(C(=O)N[C@@H](C)c3cnccn3)[nH]c12	2325822775	OFNIBGMPTRNWAB-NSHDSACASA-N	280.331	2.757	0	50	CFAA	
C[C@H]1CC[C@H]2CN=C(N[C@H](C)c3ccccc3)N2C1	2325863529	MURAETKJBGIUMZ-GUTXKFCHSA-N	257.381	2.807	0	50	CFAA	
O[C@@H](COC[C@H]1CC=CCC1)Cn1cnc2ccccc21	180990	UEBKCGDQDVQRRE-LSDHHAIUSA-N	286.375	2.770	0	50	CFAA	
O=C(OC[C@@H]1COc2ccccc2O1)c1ccccc1	283849	APKKVZBRTBXMMA-ZDUSSCGKSA-N	270.284	2.683	0	50	CFAA	
NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	455072	NVGVAALDAUCSLR-UHFFFAOYSA-N	281.290	2.777	0	50	CFAA	
C[C@H](NC(=O)Cc1c(F)cccc1Cl)[C@@H]1CCCO1	1052056	TYSCTPQMLHGWOJ-ZANVPECISA-N	285.746	2.705	0	50	CFAA	
COc1cc(OC)c(C(=S)N2CCCCC2)cc1OC	1057525	ABDGFEMXSANVAM-UHFFFAOYSA-N	295.404	2.874	0	50	CFAA	
c1ccc([C@H]2CCc3nnc(-c4cn[nH]c4)n3CC2)cc1	2356148202	LOLZFXDGRIEOSU-ZDUSSCGKSA-N	279.347	2.788	0	50	CFAA	
CCOC(=O)C[C@](O)(c1ccccc1)C(F)(F)C(F)F	2902838	OPRWXZJDJKVTRC-LBPRGKRZSA-N	294.244	2.728	0	50	CFAA	
COc1ccc(C[C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1	4290960	PANQQHGRCGEZCM-IKGGRYGDSA-N	275.392	2.521	0	50	CFAA	
COc1ccc(CNC(=O)CCc2ccc(C)o2)cc1	4484420	VNDHSGPMNWVEOV-UHFFFAOYSA-N	273.332	2.846	0	50	CFAA	
Oc1ncnc2c1oc1ccc(Br)cc12	4700972	LCWIMYAVOHBYBI-UHFFFAOYSA-N	265.066	2.844	0	50	CFAA	
CCCSc1ccccc1C(=O)N1CCN(C)CC1	6701467	LYCVEOAXTSLQBL-UHFFFAOYSA-N	278.421	2.576	0	50	CFAA	
Cc1nccc(C(=O)N2CC[C@H](C)[C@H]3CCCC[C@H]32)n1	225207506	ZEJOQMDNQJNOKI-NJZAAPMLSA-N	273.380	2.826	0	50	CFAA	
O=C(NCCCC1CCCC1)NCc1nc(C2CC2)no1	225513398	DRVOSOIUYSMNQU-UHFFFAOYSA-N	292.383	2.717	0	50	CFAA	
O=S1(=O)c2cc(F)ccc2-c2ccc(F)cc21	25691921	KCRSFWSXFIGCLK-UHFFFAOYSA-N	252.241	2.778	0	50	CFAA	
Cc1cc([C@@H](C)NCCCO)ccc1Br	134541774	XNLSURIAOJTAKB-SNVBAGLBSA-N	272.186	2.791	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)NC[C@H]2CCCO2)C1(C)C	248193297	MYZQYOHYPKKNDE-JHJVBQTASA-N	251.370	2.520	0	50	CFAA	
c1ccc(N2CCN([C@@H]3CCc4ccccc4C3)CC2)nc1	23283008	GFNOAOVZIGDEOD-GOSISDBHSA-N	293.414	2.761	0	50	CFAA	
COCCn1ccnc1-c1nc(C(C)C)cs1	67867936	SCLPGLMMQHPVQF-UHFFFAOYSA-N	251.355	2.776	0	50	CFAA	
N[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2C2CCCCC2)C1	251074395	GERNVYCTUDTLBA-KFWWJZLASA-N	264.413	2.685	0	50	CFAA	
C[C@@H]1CCCC[C@H]1OCCN(C)[C@@H]1CCCC[C@H]1O	426206176	PARJXTOAINQEGO-KLHDSHLOSA-N	269.429	2.817	0	50	CFAA	
CSCc1cn([C@@H]2CCN(Cc3ccccc3)C2)nn1	600971167	VKBBXFHELJICIZ-OAHLLOKOSA-N	288.420	2.588	0	50	CFAA	
CCc1ccc(-c2nnc3n2CC[C@@H](C(=O)OC)CC3)cc1	601044180	ORPLFUIWFGNYPL-AWEZNQCLSA-N	299.374	2.633	0	50	CFAA	
CCn1cc(C(=O)Nc2ccc(C)c(F)c2)c(C)n1	1002633	DXCDEAFSTSGFOI-UHFFFAOYSA-N	261.300	2.911	0	50	CFAA	
CCN(C)c1ccc(CNCc2cncc(C)c2)cn1	252496672	POHOAKUQZHZYCP-UHFFFAOYSA-N	270.380	2.531	0	50	CFAA	
FC(F)Oc1ccc(CN2CCCN3CCC[C@H]3C2)cc1	252467646	XPWQYSMVJADMTH-AWEZNQCLSA-N	296.361	2.958	0	50	CFAA	
CCCCN(CCCCO)CCC1CCN(C)CC1	32547773	HVPJUIYANFUDNK-UHFFFAOYSA-N	270.461	2.593	0	50	CFAA	
Cc1nc(C2(NCCOC3CCC3)CCCCC2)no1	329230393	JZPCPTZVDWLDIT-UHFFFAOYSA-N	279.384	2.696	0	50	CFAA	
C[C@@H](C(=O)Nc1ccccc1-c1ccncc1)n1cncn1	171943937	YPOLRMKSZFCGCT-LBPRGKRZSA-N	293.330	2.540	0	50	CFAA	
OCc1ccc(CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)cc1	253086673	BZPRYRHYLODXGN-KURKYZTESA-N	289.419	2.694	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1c(C)noc1C	74349131	JVUJLLCIFMCYOJ-UHFFFAOYSA-N	265.382	2.731	0	50	CFAA	
C[C@@H](NC(=O)[C@@H]1CCNC(=O)C1)c1cccc2ccccc12	158363686	QEAMOKQNGNHYGO-TZMCWYRMSA-N	296.370	2.543	0	50	CFAA	
CCN(C)C(=O)CN1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21	367540058	HMGUWRXXTGKZAY-BRWVUGGUSA-N	286.419	2.733	0	50	CFAA	
CCc1nc2n(n1)CCC[C@H]2NC(=O)[C@H](C)c1ccccc1	129099392	XTNRTEDPFMOLKT-TZMCWYRMSA-N	298.390	2.595	0	50	CFAA	
c1ccc(-c2csc(CN3CC[C@@H]4CNC[C@@H]43)n2)cc1	335280698	WBUDFFQEMZOTRH-HIFRSBDPSA-N	285.416	2.604	0	50	CFAA	
CCc1nc(C)cc(N[C@H](C)Cc2c(C)nn(C)c2C)n1	225821203	CPUTZIBFIYWTPE-SNVBAGLBSA-N	287.411	2.741	0	50	CFAA	
CN1CC[C@H]2CN(C(=O)CCCCc3ccccc3)C[C@H]21	220001897	XKWCOKPBTWACGP-DLBZAZTESA-N	286.419	2.562	0	50	CFAA	
Clc1cnc(-c2cccc(CN3CCOCC3)c2)nc1	426550029	NIHRHUULWFTNDN-UHFFFAOYSA-N	289.766	2.629	0	50	CFAA	
CCc1nc(N)nc(N[C@H](CC)c2nc(C)c[nH]2)c1C	95361007	MFSRIPVBQFZMFD-LLVKDONJSA-N	274.372	2.524	0	50	CFAA	
CCOc1ccc(CN2CC[C@@H](CN)C2)c(OCC)c1C	97173316	KQUVATHEJXTBAS-AWEZNQCLSA-N	292.423	2.573	0	50	CFAA	
COc1ccc(/C=C/CN2CCC[C@@H](c3nc[nH]n3)C2)cc1	97635128	UOLCTJNRDZJJEP-TXTHVTMNSA-N	298.390	2.706	0	50	CFAA	
NC(=O)c1ccccc1C[C@H]1COc2ccccc2C1	91873170	WBYGKPCTJXEVCA-GFCCVEGCSA-N	267.328	2.579	0	50	CFAA	
CCc1cnc(NCc2cc(C(C)(C)C)n[nH]2)nc1	95367543	IIKPSEUSJZKIDR-UHFFFAOYSA-N	259.357	2.672	0	50	CFAA	
c1ccc([C@@H]2c3cccn3CCN2Cc2c[nH]cn2)cc1	179417845	CCXIGGGJABDQFR-QGZVFWFLSA-N	278.359	2.816	0	50	CFAA	
Cc1nn(C)c2nc(N(C)CCC[C@@H]3CCCO3)sc12	95506860	OTTDSISKQULHMD-LLVKDONJSA-N	294.424	2.734	0	50	CFAA	
Cc1cc(C)c2c(NCCCN3CCCC3)ncnc2n1	95381185	KRNYWTUFQZNQEW-UHFFFAOYSA-N	285.395	2.539	0	50	CFAA	
Cc1ncsc1Cn1c(=O)c(C)nc2ccccc21	95384564	XBNCAPWIDVLEKM-UHFFFAOYSA-N	271.345	2.518	0	50	CFAA	
Cc1n[nH]cc1CN(C)Cc1cncn1Cc1ccccc1	244700973	JXKVHPYFGUWOMM-UHFFFAOYSA-N	295.390	2.595	0	50	CFAA	
Cc1ccoc1C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1	299743428	LBZKMROZFARAKP-DZGCQCFKSA-N	286.331	2.585	0	50	CFAA	
COc1cc(NC(=O)C(C)C)c(OC)cc1Cl	29787	IZSFZAPUXQHWDI-UHFFFAOYSA-N	257.717	2.952	0	50	CFAA	
COc1cccc(-c2cc(CN[C@H]3CCCOC3)no2)c1	534645470	ZKNVKQNQAKNHOK-ZDUSSCGKSA-N	288.347	2.619	0	50	CFAA	
Cc1ccc(Cn2cc(NC(=O)C(C)(C)C)cn2)c(C)n1	185373572	MCMPYMRDIDVRLP-UHFFFAOYSA-N	286.379	2.928	0	50	CFAA	
CC(C)(C)Cn1cc(I)cn1	585672430	UJFTWRKLAFFNQW-UHFFFAOYSA-N	264.110	2.534	0	50	CFAA	
CC(C)c1noc(C2CCN(CC[C@H]3CCOC3)CC2)n1	670472358	MYRKBRPBDZWZLF-ZDUSSCGKSA-N	293.411	2.799	0	50	CFAA	
Cn1ccnc1-c1cc(F)ccc1OC[C@H]1CCOC1	685942596	XLICGSAORDYSSD-NSHDSACASA-N	276.311	2.642	0	50	CFAA	
O[C@@H](CN[C@@H]1CCCOc2cc(F)ccc21)c1ccco1	170073229	MUVOVEAYRGTMJS-KGLIPLIRSA-N	291.322	2.956	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NC(=O)Cc1cccnc1)[C@H](C)C2	170071922	AMAOCMHLDQGVQC-ACJLOTCBSA-N	280.371	2.982	0	50	CFAA	
CS(=O)(=O)Cc1ccccc1NCC1C[C@H]2C[C@@H]2C1	585097955	DIYIJQHWVBLNGH-KBPBESRZSA-N	279.405	2.689	0	50	CFAA	
O=C(O)CCCC(=O)NCc1ccccc1C(F)(F)F	61626339	BQTZVHGRBHKRBQ-UHFFFAOYSA-N	289.253	2.577	0	50	CFAA	
Cc1nc2c(c(N3Cc4cccnc4C3)n1)CCCC2	572513811	NJSFTIJGGJJDNI-UHFFFAOYSA-N	266.348	2.579	0	50	CFAA	
CSCCN1CCN(Cc2sccc2Cl)CC1	1506414483	ZUKQNFIFMAFDFC-UHFFFAOYSA-N	290.885	2.882	0	50	CFAA	
Cc1cccc2nc(N3CCC[C@@H](n4cncn4)C3)oc12	1615044283	NEUJRIUHOOLGDR-GFCCVEGCSA-N	283.335	2.569	0	50	CFAA	
COC(=O)c1cccc(Cn2nc(C)c(Cl)c2C)c1	463844	JBDVAISTHSBFHA-UHFFFAOYSA-N	278.739	2.988	0	50	CFAA	
O[C@]1(c2ccccc2)CCN(Cc2ccncc2Cl)C1	215574542	KEJZDRHZSCKUCS-MRXNPFEDSA-N	288.778	2.829	0	50	CFAA	
O=C(C[C@@H]1CCNC1)NCc1ccc2sccc2c1	216309419	IUYPLZFVHFXWCK-LBPRGKRZSA-N	274.389	2.517	0	50	CFAA	
O=C(O)c1cc(Br)cc2scnc12	211762422	HUOFBUMVRCPMED-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	
Cc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)o1	474815	GFAJNCALKMTVBB-FNORWQNLSA-N	285.299	2.646	0	50	CFAA	
COc1ccc(NCc2c(F)ccc(O)c2F)c(C)n1	240412850	FOHPQXIAEKUFQW-UHFFFAOYSA-N	280.274	2.995	0	50	CFAA	
CCCc1cnc(C)nc1NC[C@@H](CC)OCC	1704298705	LVICJAFIWRWXEF-CYBMUJFWSA-N	251.374	2.965	0	50	CFAA	
CN(Cc1ccccc1C(F)(F)F)c1n[nH]c(=N)s1	1857667972	NEWVSAZSVPVZKA-UHFFFAOYSA-N	288.298	2.606	0	50	CFAA	
CSCc1nnc2sc(-c3ccccc3)nn12	1772491450	VEHVIPWUEYAQDA-UHFFFAOYSA-N	262.363	2.716	0	50	CFAA	
CN(CC(=O)Nc1ccc(Cl)cn1)C1CCCCC1	13323283	BDGVTIWBFATAKP-UHFFFAOYSA-N	281.787	2.938	0	50	CFAA	
O=C(O)Cc1cc(OC(F)(F)F)ccc1Br	16125784	AGFBPCUCBYAIIT-UHFFFAOYSA-N	299.042	2.975	0	50	CFAA	
Cc1nn(C)c2c1[C@H](N=c1cnc3ccccc3[nH]1)CCC2	1857686288	PGSKDKYVEZUQGD-CQSZACIVSA-N	293.374	2.583	0	50	CFAA	
Cc1ccc(N(C)Cc2cc(=O)n3c(C)cccc3n2)cc1	225532402	LAKSCLRYLFXBTQ-UHFFFAOYSA-N	293.370	2.948	0	50	CFAA	
Cc1ccc(OC2CCN(CCC(=O)O)CC2)cc1C	237692539	VXBJGAPKRVSQSJ-UHFFFAOYSA-N	277.364	2.621	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc(-n2cccn2)cc1	4839502	JRDSDBKEXYKFGH-UHFFFAOYSA-N	277.327	2.802	0	50	CFAA	
CCOCc1nc(C)cc(N2CCSCC[C@@H]2C)n1	928995553	AOPKVXDFZWNDPL-LBPRGKRZSA-N	281.425	2.653	0	50	CFAA	
Cc1ccc(C[C@H]2CCCN2C(=O)c2cc(=O)cc[nH]2)cc1	932764227	KLDNXXORQVHFQV-OAHLLOKOSA-N	296.370	2.531	0	50	CFAA	
C[C@H](OC(=O)c1occ2c1CCC2)c1csnn1	836090694	FKNIKDMELZRBQU-ZETCQYMHSA-N	264.306	2.538	0	50	CFAA	
Cc1ccc(C)c(C(=O)NC[C@H](CC2CC2)C(=O)O)c1	405280690	BITFXZQLBXTGIV-ZDUSSCGKSA-N	275.348	2.534	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H](CC2CC2)C(=O)O)cc1C	405295847	ONQXSJGMVWCBSJ-AWEZNQCLSA-N	275.348	2.534	0	50	CFAA	
Fc1cncc(CN2CCC[C@@H]2c2cccnc2)c1	334833775	VADOYRHKOWCVFQ-OAHLLOKOSA-N	257.312	2.953	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)CCC3(N)CC3)cc2)c1C	2325795553	MHRXMDOZEMWHMX-UHFFFAOYSA-N	298.390	2.699	0	50	CFAA	
CC1(C)CCc2nc(C(=O)N3CC[C@@H]3CF)ccc2C1	2325808265	LMINMEPUFXKQLS-GFCCVEGCSA-N	276.355	2.781	0	50	CFAA	
CC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O	199571	MHSMCTLNHJGCQA-UHFFFAOYSA-N	271.316	2.805	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CNc1ccc(F)cc1F	269246	WXJMGEQSKMKWCX-UHFFFAOYSA-N	288.253	2.630	0	50	CFAA	
On1c(-c2ccccc2Cl)nc2c1CCc1nonc1-2	300118	WRIPISYVBWALGT-UHFFFAOYSA-N	288.694	2.589	0	50	CFAA	
Cc1nnc(SCSc2nnc(C)s2)s1	2427412	PKZJXISQRWDOGI-UHFFFAOYSA-N	276.437	2.848	0	50	CFAA	
O=C(O[C@H]1CCOC1=O)C(c1ccccc1)c1ccccc1	3318941	AGUQXUUNUNQRNC-HNNXBMFYSA-N	296.322	2.677	0	50	CFAA	
O=C(O)[C@@H]1CC=C(Cl)C[C@H]1C(=O)NCc1ccccc1	4197401	OHBWIMGUSXHAER-CHWSQXEVSA-N	293.750	2.536	0	50	CFAA	
O=c1n(Cc2ccccc2)c2ccccc2n1C[C@@H]1CS1	4713067	RKSFZQLJGXVSBG-CQSZACIVSA-N	296.395	2.967	0	50	CFAA	
Cn1nnnc1NCc1ccc(-c2ccc(Cl)cc2)o1	4943014	LQCLTWOHHWYDLR-UHFFFAOYSA-N	289.726	2.736	0	50	CFAA	
O=C(NC1CCC(C(=O)O)CC1)OCc1ccccc1	492595	ZVMICQYOGWAOSU-UHFFFAOYSA-N	277.320	2.556	0	50	CFAA	biogenic,in-vitro
Cc1ncccc1C(=O)N(C)[C@@H](C)c1cccnc1	108163761	YCWUWEQJCSTHEG-LBPRGKRZSA-N	255.321	2.618	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100799792	CSZGBLQELAAZIK-ZNIXKSQXSA-N	289.306	2.596	0	50	CFAA	
Cn1c(CO)cnc1SCc1ccc(Cl)cc1	1387604	VCJQXPOEEQOVFR-UHFFFAOYSA-N	268.769	2.858	0	50	CFAA	
CCOC(=O)c1nnc(-c2ccc(Br)cc2)o1	20852360	ZOZDFQUVDQQEMJ-UHFFFAOYSA-N	297.108	2.676	0	50	CFAA	
Fc1ccc([C@H](c2ccccc2)N2CCNCC2)c(F)c1	22125650	FLARRGJTZCPWEX-KRWDZBQOSA-N	288.341	2.959	0	50	CFAA	
CCc1nc(-c2cc(C)cc3c2O[C@@H](CN)C3)ncc1C	67946549	VMUVIVCCNHFOEB-CYBMUJFWSA-N	283.375	2.585	0	50	CFAA	
C[C@@H]1CCC[C@H](CC(=O)NC[C@H]2CCCN(C)C2)C1	252506862	XDRCHXIBLMXJAU-QLFBSQMISA-N	266.429	2.661	0	50	CFAA	
COCC(=O)N1CCC[C@@H](CCc2ccccc2C)C1	39420770	HVGFJNLUCULOON-HNNXBMFYSA-N	275.392	2.813	0	50	CFAA	
CC(C)c1cc(NCCn2cccc2)n2nccc2n1	72163745	XZBIEAOLBLQYLF-UHFFFAOYSA-N	269.352	2.766	0	50	CFAA	
O=C(c1cccc2cc[nH]c12)N1CCO[C@H](C(F)(F)F)C1	71712090	BCUNQMWGVLJJNW-NSHDSACASA-N	298.264	2.571	0	50	CFAA	
O=C(Nc1nccs1)c1ccc(Oc2ncccn2)cc1	72437346	ZVAJZVXXZSFHIC-UHFFFAOYSA-N	298.327	2.978	0	50	CFAA	
CCO[C@@H](C(=O)Nc1ccncc1F)c1ccccc1	122832947	BFJMOWCODHENRM-CQSZACIVSA-N	274.295	2.937	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cccc2ccnn12	72156206	ZFQACVJTGLRYFC-ZDUSSCGKSA-N	269.348	2.905	0	50	CFAA	
O=C1CCC(=O)N(c2ccccc2)N1c1ccccc1	32224700	FLCSGWQASLAYCD-UHFFFAOYSA-N	266.300	2.762	0	50	CFAA	
COC(=O)[C@@H]1CC=C[C@H](c2ccccc2)[C@]1(C)C(=O)O	71785844	GLJCKXSXXOHRRF-WWGRRREGSA-N	274.316	2.610	0	50	CFAA	
CC(C)c1ccc(NC(=O)NCCCn2cncn2)cc1	79155659	SMGNJCZJEUYOJT-UHFFFAOYSA-N	287.367	2.613	0	50	CFAA	
CC(C)CC(C)(C)C(=O)N1CC[C@@H]([C@@H]2CCOC2)C1	374398648	KLUIVGZXZDFMCA-ZIAGYGMSSA-N	267.413	2.944	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2cccc(O)c2C)C1	77299712	IHDJKDGVGKGHGA-CQSZACIVSA-N	291.391	2.979	0	50	CFAA	
N=C(O)c1cccc(NC(=O)[C@H]2COc3ccccc32)c1	334419071	ZAFVUDYJMDLQCC-ZDUSSCGKSA-N	282.299	2.685	0	50	CFAA	
O=C(N[C@@H]1CCOC1)c1cccc(-c2ccccc2)c1	82350452	NGFYQIDNRHQTBG-MRXNPFEDSA-N	267.328	2.872	0	50	CFAA	
C[C@@H](Cc1cccc(O)c1)NC(=O)OC(C)(C)C	136938870	MHJORFGMZMQVEZ-JTQLQIEISA-N	251.326	2.848	0	50	CFAA	
CCc1nc(NCCC(=O)O)c2c3c(sc2n1)CCC3	41090237	HWIBIJXMEALEGX-UHFFFAOYSA-N	291.376	2.629	0	50	CFAA	
C[C@H]1CN(CC(=O)Nc2ccncc2)[C@@H]1c1ccccc1	177831605	DZQMXWWXQRMGRL-GUYCJALGSA-N	281.359	2.713	0	50	CFAA	
Cc1nn(C)c2nc(N3CCOC[C@H]3CC(C)C)sc12	96164420	XZOQGNYZAWYZRZ-LLVKDONJSA-N	294.424	2.590	0	50	CFAA	
O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(F)n1	162400452	DNWNSPLXOPXDEM-UHFFFAOYSA-N	282.278	2.659	0	50	CFAA	
CCCOCCNC(=O)Nc1cccc(OC)c1Cl	96133141	VSGAUYCGIILJRH-UHFFFAOYSA-N	286.759	2.897	0	50	CFAA	
Cc1ccccc1[C@@H]1CCN(CCNc2ccncn2)C1	91745995	IIBFEKKRCMHWKH-OAHLLOKOSA-N	282.391	2.686	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(Cc3nc4ccccc4[nH]3)C2)n1	97137852	BDHTXSKCUQQECH-AWEZNQCLSA-N	295.390	2.823	0	50	CFAA	
COC1(CNC(=O)Cc2c[nH]c3cc(C)ccc23)CCC1	180867920	PTUGLJAFUBWWIX-UHFFFAOYSA-N	286.375	2.704	0	50	CFAA	
CCC1=NO[C@@H](CN(CC)Cc2noc(C3CCC3)n2)C1	244633092	FWJRSORYDWPKPJ-CYBMUJFWSA-N	292.383	2.714	0	50	CFAA	
CNC[C@H]1CCN(C(=O)c2sccc2C(C)C)C1	299738840	HDFRWVGCMOYXRK-LLVKDONJSA-N	266.410	2.553	0	50	CFAA	
CCOC1CC(n2nnc(-c3ccc(F)c(C)c3)n2)C1	298452260	SJJJJTSUFWUJIB-UHFFFAOYSA-N	276.315	2.528	0	50	CFAA	
Cn1cc(C(=O)Nc2n[nH]c(C3CCC3)n2)c2ccccc21	184578483	IIKHXTBRLANPAB-UHFFFAOYSA-N	295.346	2.816	0	50	CFAA	
CCOc1ccc(CC[C@@H]2COc3ccccc3O2)nn1	252501697	UHYQVDFRYDSGNH-CYBMUJFWSA-N	286.331	2.648	0	50	CFAA	
Cc1nc(C)c(CC(=O)NCCCOC2CCCC2)s1	534633546	UDUMJJWHHMHAMA-UHFFFAOYSA-N	296.436	2.768	0	50	CFAA	
CCCn1nc(-c2ccco2)nc1[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1N	823033128	QPHAKANUXZIQND-WVWOOGAGSA-N	284.363	2.565	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc2c(c1)CNCCO2	575454111	MDWBGHKUABQPQJ-UHFFFAOYSA-N	264.325	2.516	0	50	CFAA	
COc1cc(C(=O)O)cc(-c2cccc(C(=O)O)c2)c1	65350638	WOAOXICMCNRNIG-UHFFFAOYSA-N	272.256	2.759	0	50	CFAA	in-vitro
Fc1ccccc1OCCNC1CSCCSC1	952983677	WMJQESUJFZBGPK-UHFFFAOYSA-N	287.425	2.643	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)Cn1ccnc1C(C)C	270085771	HLTIETGGOPIIAU-AWEZNQCLSA-N	274.364	2.755	0	50	CFAA	
CCN(C(=O)c1cc(N(C)C)ccn1)c1cccc(F)c1	170603260	MYPUPQPPCURUPK-UHFFFAOYSA-N	287.338	2.953	0	50	CFAA	
Cc1nc(C(C)C)oc1C(=O)N1CCC[C@@]2(CCOC2)C1	577583186	MWAPCPWDPVCXGO-MRXNPFEDSA-N	292.379	2.749	0	50	CFAA	
Cc1nccn1CCCCN1CCc2ccc(O)cc2CC1	678079450	NJUFJQOHMGJMEJ-UHFFFAOYSA-N	299.418	2.778	0	50	CFAA	
CCCNc1ccccc1NC(=O)c1csnn1	190149004	SBAWCZKBLKRGKX-UHFFFAOYSA-N	262.338	2.612	0	50	CFAA	
CCO[C@@H](CNC(=O)c1ccc(C)nc1)c1ccccc1	194154942	LAMDDJCZYFLXQG-INIZCTEOSA-N	284.359	2.898	0	50	CFAA	
CC(C)OCC(=N)NOCc1ccc2cnccc2c1	1615055045	GKAQCBJCSBPBDG-UHFFFAOYSA-N	273.336	2.658	0	50	CFAA	
CCCCn1ncc(NC(=O)[C@](C)(O)C2CCC2)c1CC	1615610357	SQOPREWIVCRJDC-MRXNPFEDSA-N	293.411	2.735	0	50	CFAA	
CC(=O)c1cccc(NC(=O)c2noc3c2CCC3)c1	426306	KMFALQMKQCWQJV-UHFFFAOYSA-N	270.288	2.618	0	50	CFAA	
NC1CCC(NC(=O)CC2CCCCCC2)CC1	156692717	ABQYVWYFMBYDOB-UHFFFAOYSA-N	252.402	2.733	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1	29886	IKKABSBYQIPOGU-VIFPVBQESA-N	274.147	2.902	0	50	CFAA	
CC(C)N(C)C[C@@H](C)NCc1ccccc1-n1cccn1	1506412734	NBMNHFWTBSBUPI-OAHLLOKOSA-N	286.423	2.691	0	50	CFAA	
Cc1cc(=O)cc(O)n1CCc1c[nH]c2ccc(F)cc12	1547212362	VNXRNIOVQNQSKC-UHFFFAOYSA-N	286.306	2.725	0	50	CFAA	
Clc1cc(I)c2nccn2c1	14008085	LQBOHSOOZOQOTB-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	in-vitro
CCc1ncc(NC(=O)c2cc(F)ccc2C)cn1	155488633	SPOBCFIOLCDIFV-UHFFFAOYSA-N	259.284	2.739	0	50	CFAA	
CO[C@@]1(C)CCCN(c2cncc(Br)c2)C1	230279885	JOOWHQVLFCSJGB-LBPRGKRZSA-N	285.185	2.849	0	50	CFAA	
C[C@H]1CN(CCC(=O)Nc2ccc(Cl)cc2)C[C@@H](C)O1	12363223	VDYXTVZTXYQWHW-TXEJJXNPSA-N	296.798	2.778	0	50	CFAA	
CC(C)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(Cl)c1	15003714	ALRSMMULEBSMJV-KBPBESRZSA-N	278.783	2.786	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]ncc2c1	6460776	UKTMBEYKEGEXPG-LCYFTJDESA-N	276.299	2.968	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(Oc2ccc(F)cc2F)CC1	262343758	GKXHXUNTMXCKRD-CYBMUJFWSA-N	299.317	2.671	0	50	CFAA	
Cc1ccncc1S(=O)(=O)Nc1ncc(C(C)C)s1	585129368	HIDAHXWENCHMIF-UHFFFAOYSA-N	297.405	2.771	0	50	CFAA	
O=C(Nc1nccnc1C1CC1)c1cnc2n1CCCCC2	906422054	MVRDIYQRKAMZID-UHFFFAOYSA-N	297.362	2.529	0	50	CFAA	
CC(C)c1cc([C@H]2CCCN(C(=O)C3CC3)C2)n[nH]1	831925343	DWJYGQILMNELIM-LBPRGKRZSA-N	261.369	2.649	0	50	CFAA	
COc1ncncc1-c1ccc2c(c1)N1CCC[C@H]1CN2	1875283261	LLXNBKQMTZFYFF-LBPRGKRZSA-N	282.347	2.547	0	50	CFAA	
Cc1ccc(CNC(=O)N2CC(Oc3ccccc3)C2)o1	1875278344	QUCYBEQDBDIBNN-UHFFFAOYSA-N	286.331	2.561	0	50	CFAA	
Cc1cc(CCC(=O)Nc2cccnc2C(F)(F)F)on1	1875276158	XNOPUZFEYRAJQX-UHFFFAOYSA-N	299.252	2.968	0	50	CFAA	
Cc1cccc2c1c(CCNC(=O)C1CC1)cn2C	1875298681	JQVQFGJXNKPWBG-UHFFFAOYSA-N	256.349	2.555	0	50	CFAA	
CN(CC(=O)N1CCCCC1)c1cccc2cc[nH]c12	879343027	JMSQADZYTVASTL-UHFFFAOYSA-N	271.364	2.617	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2c(cc(F)cc2C(=O)O)C1	1775955670	RZJXBVJGSUAMKF-UHFFFAOYSA-N	295.310	2.817	0	50	CFAA	
CCN1CCC[C@@H](N[C@H]2C[C@@H](CO)C2)c2ccccc21	1775985462	JAOXLOCFEYOBIX-IJEWVQPXSA-N	274.408	2.708	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O)[C@H]2O	40669972	PROQIPRRNZUXQM-CJNLHWCBSA-N	288.387	2.580	0	50	CFAA	biogenic,in-vitro
Cc1cc(C(=O)O)oc1C(=O)N[C@H]1CCCC2(CC2)C1	717207847	HMRJPYNLIATPMG-JTQLQIEISA-N	277.320	2.739	0	50	CFAA	
O=C(NCCc1cccs1)c1c[nH]c2ccccc2c1=O	11027317	ZCTISESQURZEDY-UHFFFAOYSA-N	298.367	2.562	0	50	CFAA	
c1ccc(CNCc2nnc3n2-c2ccccc2CC3)cc1	2100482381	VJGDAKYKDKFFMI-UHFFFAOYSA-N	290.370	2.656	0	50	CFAA	
Cc1ccc(C(=O)N2CC(C)(C)NC(C)(C)C2)cc1C	2325720331	KCCPBKLWGLUURS-UHFFFAOYSA-N	274.408	2.906	0	50	CFAA	
O=C(NC[C@@H]1CCOC1)NC1CCCCCCCC1	2325807909	GISZWPLDNFUBHA-ZDUSSCGKSA-N	268.401	2.825	0	50	CFAA	
C1CC1c1nsc(N[C@H]2CC[C@H]3CC[C@H]2OC3)n1	897388518	HGFBGJGSZHINIX-INTQDDNPSA-N	265.382	2.785	0	50	CFAA	
O=C(c1cc(F)cc(F)c1)n1cc(Br)cn1	454045	IKZIUXMKGMKVJW-UHFFFAOYSA-N	287.063	2.612	0	50	CFAA	
CCOC(=O)C(=O)c1c[nH]c2ccc(Br)cc12	3883307	BUQBKBPIDKCCOZ-UHFFFAOYSA-N	296.120	2.676	0	50	CFAA	
O=CNCc1nc2ccccc2n1Cc1ccc(Cl)cc1	4810430	OZFIIVMITFSXCW-UHFFFAOYSA-N	299.761	2.984	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c(OC)c1	6642139	HKAXPSOXPITRAT-PVAVHDDUSA-N	291.391	2.660	0	50	CFAA	biogenic
CCOCCOc1ccc(C(=O)N[C@@H](C)CC)cc1	10120571	JJZUQPYFBIHNOG-LBPRGKRZSA-N	265.353	2.630	0	50	CFAA	
Cc1ccc(-c2cc(=O)[nH]c(N3CCC(C)CC3)n2)cc1	10339469	JSXYIEQMCNLGIY-UHFFFAOYSA-N	283.375	2.982	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccccc2)CCN1C(=O)[C@H]1CCOC1	342277070	AATHPWDQPIVYCH-KBMXLJTQSA-N	273.376	2.818	0	50	CFAA	
Cc1cc(Cl)ccc1NC(=S)N1CCOCC1	8683588	UXRRUGXUSKRAHU-UHFFFAOYSA-N	270.785	2.677	0	50	CFAA	
Fc1cc(F)c2c(c1)CN(Cc1nc(C3CC3)no1)CC2	225480904	UBDZZUHOJGWVJQ-UHFFFAOYSA-N	291.301	2.784	0	50	CFAA	
O=C(O)c1ccc2ncn(Cc3ccccc3)c2c1	58826483	JGRUWQYKENZPPI-UHFFFAOYSA-N	252.273	2.783	0	50	CFAA	
COc1cccc(-c2ccccc2-n2cnnc2)c1	65371418	MZQGPNYSBVUDRX-UHFFFAOYSA-N	251.289	2.943	0	50	CFAA	
CCCN(CCOC)Cc1cc2ccc(F)cc2[nH]c1=O	67983447	YYXILEQFFIXXQV-UHFFFAOYSA-N	292.354	2.526	0	50	CFAA	
Cc1ccc(OCCCCCN2CCOCC2)cc1	22782319	ASGDFLKCEPFZBM-UHFFFAOYSA-N	263.381	2.876	0	50	CFAA	
c1ccc(OCCN2CCN(c3ccccc3)CC2)cc1	53294401	UVMOXXAVDKCMPN-UHFFFAOYSA-N	282.387	2.888	0	50	CFAA	
COCCOC1CCC(C(=O)Nc2cccnc2C)CC1	280076539	JDDVDSNOHAVVFV-UHFFFAOYSA-N	292.379	2.550	0	50	CFAA	
CC(C)(C[C@]1(C)OC(=O)N[C@@]1(C)O)c1ccccc1	1430560	IOWFNNGRRXVXTJ-GJZGRUSLSA-N	263.337	2.561	0	50	CFAA	
C[C@@H](NC(=O)Cc1cccs1)c1ccc(O)cc1	1446003	TZQDCZSNVMSDNE-SNVBAGLBSA-N	261.346	2.874	0	50	CFAA	
CN(C)CCN(Cc1cccs1)c1ccccn1	2510048	HNJJXZKZRAWDPF-UHFFFAOYSA-N	261.394	2.711	0	50	CFAA	biogenic,in-man
O=C(O)CCCNC(=O)c1ccc(Cl)c(Cl)c1	3620514	HSEFFJSJSQTKQX-UHFFFAOYSA-N	276.119	2.588	0	50	CFAA	
Cc1cnc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cn1	252475199	VUUGKPBBRKPFFQ-HZSPNIEDSA-N	273.380	2.874	0	50	CFAA	
Cc1ccc([C@@H](NS(C)(=O)=O)c2ccccc2)c(C)c1	72117773	PKYDWKKQORZBKE-INIZCTEOSA-N	289.400	2.942	0	50	CFAA	
CC1(C)[C@H](Nc2nc(C3CC3)ns2)[C@@H]2CCO[C@H]21	230092168	QWPIUHXFWJBHDN-IVZWLZJFSA-N	265.382	2.641	0	50	CFAA	
CCOC(=O)C(C)(C)c1csc(CC2CC2)n1	123981176	CFXXQKNKIFUILE-UHFFFAOYSA-N	253.367	2.936	0	50	CFAA	
CC(=O)Nc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1	32580866	CNBGRDDQPALPNM-UHFFFAOYSA-N	289.356	2.716	0	50	CFAA	
O=C(Nc1cnccn1)C1(c2ccc(F)cc2F)CCC1	126286093	FSJAKMPBSZDMKE-UHFFFAOYSA-N	289.285	2.815	0	50	CFAA	
CC[C@H]1CN(C(=O)c2cc3cccnc3[nH]2)CCS1	334823505	ISPWDFPJJZYMKM-NSHDSACASA-N	275.377	2.531	0	50	CFAA	
Cc1nn(C)c(-c2ccncc2)c1Br	71783481	PSGXWBMPHCZYIL-UHFFFAOYSA-N	252.115	2.553	0	50	CFAA	
Cc1cc2occ(C(=O)N[C@@H]3CCNC3(C)C)c2cc1C	331747503	ZFKRCBJUXYQXHK-OAHLLOKOSA-N	286.375	2.920	0	50	CFAA	
CCc1nnsc1C(=O)N[C@](C)(C1CC1)C(F)(F)F	331927163	QIQJHMIRZVRLGE-SNVBAGLBSA-N	293.314	2.561	0	50	CFAA	
O[C@H](CN1CCC(N2CCCCC2)CC1)c1ccccc1	40444276	ZENRVYWDMJQWJZ-GOSISDBHSA-N	288.435	2.670	0	50	CFAA	
C[C@H](C(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21)N1CCSCC1	241316813	LVCQIEQWKCOTGW-KBUPBQIOSA-N	296.480	2.603	0	50	CFAA	
O=C(Cc1ccncc1)N1CC[C@H](c2ccc(F)cc2)C1	221441768	YNKJUGQVGVSLTQ-HNNXBMFYSA-N	284.334	2.779	0	50	CFAA	
Cc1ccc2cccc(C(=O)NCCN3CCCCC3)c2n1	131503256	MOTKFXHXSCDAKI-UHFFFAOYSA-N	297.402	2.759	0	50	CFAA	
O=C(CSc1ccccc1)N1CCC[C@@H]1[C@H]1CCCO1	284748391	RBDKYYFTQUYSMA-HUUCEWRRSA-N	291.416	2.949	0	50	CFAA	
C[C@H](c1ncc(C(C)(C)C)o1)N(C)Cc1cnccn1	177245179	VKPDEBACMBLVSI-LLVKDONJSA-N	274.368	2.955	0	50	CFAA	
Clc1ncc2cc[nH]c2c1I	40566609	KBQWSFZIEJULAZ-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
O=C(CCc1ccccc1Cl)N[C@H]1C[C@@H]2OCC[C@H]12	223921617	JCYVXTWADJZUEA-XBFCOCLRSA-N	279.767	2.566	0	50	CFAA	
CCc1ccc([C@@H](C)NC(=O)N(C)Cc2ncc[nH]2)cc1	426381734	RDVVPZJZZIRRGD-GFCCVEGCSA-N	286.379	2.875	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccc(O)cn1)C2	95377892	MTUXTSBMEUDWQR-LLVKDONJSA-N	271.316	2.590	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(Cc2ccno2)C1	91416561	IZKQQLJUJTUWEF-INIZCTEOSA-N	270.332	2.755	0	50	CFAA	
CO[C@@](C)(c1nc(-c2ccc(F)cn2)no1)C1CC1	291005434	ACQUEHNFSDKYAY-CYBMUJFWSA-N	263.272	2.542	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)Nc1ccc2[nH]ncc2c1	96132735	GQSDWWDPWBFYRE-UHFFFAOYSA-N	286.257	2.979	0	50	CFAA	
Cn1nc(-c2ccco2)nc1CCOc1ccccc1	95379061	HGGVKHDZUBQULU-UHFFFAOYSA-N	269.304	2.697	0	50	CFAA	
c1ccc(OCCCc2nc([C@@H]3CCOC3)no2)cc1	96138058	QRJPECXMVWDNHV-GFCCVEGCSA-N	274.320	2.585	0	50	CFAA	
O=C1CSc2ccccc2N1Cc1cscn1	95373795	CKABKVGBMJLWNX-UHFFFAOYSA-N	262.359	2.782	0	50	CFAA	
CN(CCCc1cccnc1)CC[C@H]1CCCCO1	244691794	JJLTYPPWJFOJGC-MRXNPFEDSA-N	262.397	2.905	0	50	CFAA	
CN(CCCc1cccnc1)CC[C@@H]1CCCCO1	244691793	JJLTYPPWJFOJGC-INIZCTEOSA-N	262.397	2.905	0	50	CFAA	
Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)nc1	242611432	CMJJRMFBFACXKW-UHFFFAOYSA-N	296.779	2.985	0	50	CFAA	
C[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H](C)[C@H]1CN	299738439	ATCACFKYFYDCKK-XJKCOSOUSA-N	292.398	2.590	0	50	CFAA	
O=C(NCC1CCCC1)c1cc(F)cc2[nH]cnc12	298707372	VEIYHJVCYPWEBJ-UHFFFAOYSA-N	261.300	2.622	0	50	CFAA	
CC(C)COc1ccc(NC(=O)NC[C@@H]2CCOC2)cc1	299795293	LXFUVDAOLGLLKZ-ZDUSSCGKSA-N	292.379	2.879	0	50	CFAA	
Oc1nc(-c2cn[nH]c2)nc2sc3c(c12)CCCS3	585137008	CRDZLEZEOOYANT-UHFFFAOYSA-N	290.373	2.825	0	50	CFAA	
C[C@@H](C1=CCCCC1)n1cnc2cnccc2c1=O	584897517	QAVJUESMKWQYRK-NSHDSACASA-N	255.321	2.853	0	50	CFAA	
O=C(c1cncnc1)N1CCC2(CCCCCC2)C1	584897133	KCYIMJFJEHUOGE-UHFFFAOYSA-N	259.353	2.663	0	50	CFAA	
CC(=O)c1cc(CN2CCCC3(CCOCC3)C2)n(C)c1	584902240	DMFMCCTUTBFNPG-UHFFFAOYSA-N	290.407	2.620	0	50	CFAA	
CN(Cc1noc(C2CC2)n1)c1ccc(C(F)(F)F)cn1	584278964	WPCJZXQGIIXBEN-UHFFFAOYSA-N	298.268	2.997	0	50	CFAA	
Cn1nc(-c2ncnn2C(C)(C)C)c2ccccc21	670444745	SMEZPABSEAALTP-UHFFFAOYSA-N	255.325	2.587	0	50	CFAA	
CSCC[C@H](C)N1CCN(Cc2cccc(O)c2)CC1	670440471	DXQAPZVDQWWPER-AWEZNQCLSA-N	294.464	2.651	0	50	CFAA	
OC1(c2ccccn2)CCN(Cc2ccsc2)CC1	670454806	PNWLYVBOAUUXCT-UHFFFAOYSA-N	274.389	2.627	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C)n1C	952868883	VEFPRDNZBIIMOJ-AWEZNQCLSA-N	271.364	2.952	0	50	CFAA	
O=C(O)c1cccnc1SCc1cn2ccsc2n1	169884057	MBYNXQNBGJWQKT-UHFFFAOYSA-N	291.357	2.781	0	50	CFAA	
CC(C)c1ccc2c(c1)[C@@H](NC(=O)c1cn[nH]c1)CC2	187250348	DWQNRDIVCHZOBL-HNNXBMFYSA-N	269.348	2.950	0	50	CFAA	
CCOc1ccc(-c2cn(C)nc2C(=O)O)cc1OCC	574100070	SIMPRSMBLVZHQG-UHFFFAOYSA-N	290.319	2.583	0	50	CFAA	
Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)n2)[nH]n1	192294497	DEQKYBDSEFKYDS-UHFFFAOYSA-N	285.229	2.776	0	50	CFAA	
CCc1cc(NCc2cc(C)nc(N3CCCC3)c2)ncn1	685924060	HXTZMLAXJKWKTM-UHFFFAOYSA-N	297.406	2.955	0	50	CFAA	
Cc1ccc([C@H]2CCN(c3nc(C(=O)O)co3)C2)c(C)c1	565042210	ZCSGRCZPWYLADJ-LBPRGKRZSA-N	286.331	2.984	0	50	CFAA	
Cc1cc2n(n1)CCCN2C(=O)c1ccc(Cl)cc1	1615552477	NWIYQNAJBVRAIJ-UHFFFAOYSA-N	275.739	2.895	0	50	CFAA	
CN(CCn1ccnc1)Cc1ccccc1CN1CCCC1	1506412138	MPNXVQPKXPMVSE-UHFFFAOYSA-N	298.434	2.611	0	50	CFAA	
CN(CC[C@H]1CCCCO1)c1ncc(Cl)cn1	1506420663	JFAPYQQPYTUCRF-LLVKDONJSA-N	255.749	2.525	0	50	CFAA	
CCNc1ccnc(N2CCC[C@@]3(CCC[C@H]3OC)C2)n1	1704327659	FLMLTJPEQBEQLN-CJNGLKHVSA-N	290.411	2.694	0	50	CFAA	
Cc1nccc(NC(=O)c2ccc(F)c(Cl)c2F)n1	242302179	YQCPQSAUTMNRHQ-UHFFFAOYSA-N	283.665	2.969	0	50	CFAA	
CCN(C)C(=O)CNc1ccnc2cc(Cl)ccc12	229571381	APBTZTLIHSIKLA-UHFFFAOYSA-N	277.755	2.778	0	50	CFAA	
COC[C@@H]1CCCN(c2cncc(Br)c2)C1	230905578	ZVWYREPDCSDJGO-SNVBAGLBSA-N	285.185	2.707	0	50	CFAA	
CC(C)(C)c1nc(CN2CCO[C@H]3CCCC[C@H]32)no1	230198355	ZSJKYFHCKNSYIS-NEPJUHHUSA-N	279.384	2.511	0	50	CFAA	
O=C(Nc1nnc[nH]1)c1cc(Cl)cc(C(F)(F)F)c1	123167401	OWNASAOHEQMOPN-UHFFFAOYSA-N	290.632	2.729	0	50	CFAA	
CCS[C@@H]1CC[C@@H](N(C)C(=O)[C@@H](N)c2ccccc2)C1	246631160	KJOJWLBLIYRIJI-KFWWJZLASA-N	292.448	2.819	0	50	CFAA	
COCc1cc(CN2C[C@@H]3C[C@@]3(C)C2)ccc1OC	1772811508	XVJVWZLKMDFHST-HOCLYGCPSA-N	261.365	2.683	0	50	CFAA	
CN(Cc1ccc2ncccc2c1)C[C@H]1CCC(=O)N(C)C1	1772817274	ATFSVYUEKPFQHB-OAHLLOKOSA-N	297.402	2.535	0	50	CFAA	
Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N(C)C	11613788	GNVKKQVSROKHLX-UHFFFAOYSA-N	268.165	2.552	0	50	CFAA	
O=C1C[C@@H](NC2CCSCC2)CN1C1CCCCCC1	12718819	BIGAREULNQLOOZ-CQSZACIVSA-N	296.480	2.795	0	50	CFAA	
Cc1scc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1C	16580292	LXOLBRPCIQTSLT-IUCAKERBSA-N	253.367	2.614	0	50	CFAA	
CCc1nnc2sc(/C=C/c3ccc(OC)cc3)nn12	4487520	XHXMSNPXGOTGBW-RMKNXTFCSA-N	286.360	2.927	0	50	CFAA	
CC[C@@H]1CN([C@@H](C)C(=O)O)CC[C@@H]1c1ccccc1	236921198	SPDSXJSANDXCLR-GUTXKFCHSA-N	261.365	2.975	0	50	CFAA	
CS[C@@H]1CCC[C@@H](NC(=O)C[C@H](C)C2CCNCC2)C1	253429766	DFZLDJKEVSWCGB-NWANDNLSSA-N	298.496	2.803	0	50	CFAA	
Cc1cn2nc(NC[C@H]3CCO[C@@H]3C(C)C)sc2n1	267221183	NWVAJBISOJZAOL-GHMZBOCLSA-N	280.397	2.572	0	50	CFAA	
CCc1nc(CNc2cn(-c3ccccc3)nc2C)no1	902199547	VDPIXTZVVSJGCY-UHFFFAOYSA-N	283.335	2.738	0	50	CFAA	
O=C(Nc1nc(-c2cccs2)n[nH]1)[C@@H]1CCCSC1	810119065	MKANKPZJKOAFHW-MRVPVSSYSA-N	294.405	2.615	0	50	CFAA	
C[C@@H](Oc1ccc(CN2CCCC2(C)C)cc1)C(=O)O	833538954	DZZSCCIUMBALRZ-GFCCVEGCSA-N	277.364	2.913	0	50	CFAA	
O=C(N[C@H]1CCC[C@@]12CCCO2)c1ccc(F)c(O)c1F	1875295712	ONVOKNLEHGGDKG-XHDPSFHLSA-N	297.301	2.502	0	50	CFAA	
COC(C)(C)c1noc(C(C)(C)c2cccc(O)c2)n1	1775999630	VPUCQFWJQNTKAU-UHFFFAOYSA-N	276.336	2.983	0	50	CFAA	
C=CC(=O)N[C@H]1C[C@@H]1Cc1ccc(C(F)(F)F)cc1	1776000292	PCOMQORPWRCVDL-JQWIXIFHSA-N	269.266	2.939	0	50	CFAA	
Cc1cc(OC[C@H](O)CN[C@@H](C)C2CC2)ccc1Cl	32597611	FFPIEKXCBNEKRO-WCQYABFASA-N	283.799	2.776	0	50	CFAA	
O=C(O)[C@@H]1CCCN1Cc1csc(C(F)(F)F)c1	703286385	UYXPYSLZKMLCNP-QMMMGPOBSA-N	279.283	2.816	0	50	CFAA	
Cc1nnc2sc(-c3ccc(F)c(Cl)c3)nn12	9476719	OWNKAUMRPDYWBZ-UHFFFAOYSA-N	268.704	2.954	0	50	CFAA	
CC(=O)c1nn(-c2ccc(F)cc2)c(C)c1C(C)=O	15084666	ZZUVSORLPDXMMC-UHFFFAOYSA-N	260.268	2.725	0	50	CFAA	
O=Cc1ccc(OC(=O)Cc2ccc(F)cc2)cc1	336166	OIXBNNBBJPAODG-UHFFFAOYSA-N	258.248	2.786	0	50	CFAA	
O=C(Cc1ccc(Cl)cn1)OC/C=C/C1CC1	2325774708	KIYFORYTTSIEQK-OWOJBTEDSA-N	251.713	2.787	0	50	CFAA	
O=C(O)CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1	95519	TVQKLMBVGZBCPQ-UHFFFAOYSA-N	294.307	2.753	0	50	CFAA	
O=C(COc1ccccc1F)N1CCc2ccccc2C1	214657	YTBNKXZGPDGFHI-UHFFFAOYSA-N	285.318	2.789	0	50	CFAA	
Cc1ccnc(NC(=O)CC[C@@H]2COc3ccccc3O2)c1	376937	KBZCPAZVSMEJRI-CYBMUJFWSA-N	298.342	2.949	0	50	CFAA	
CC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1	456690	SLEAEKQEAXMXJH-HNNXBMFYSA-N	282.343	2.918	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(C)c1	514538	HIWDDRWRWBHZPV-UHFFFAOYSA-N	283.327	2.962	0	50	CFAA	
C[C@H](NC(=O)CCC(=O)O)c1cccc2ccccc12	2569703	AUSXHLAOQYCBAR-NSHDSACASA-N	271.316	2.882	0	50	CFAA	
CC1(C)CC(NC(=O)CNc2ccccc2)CC(C)(C)N1	2894529	NIYAHOWTDJCZTI-UHFFFAOYSA-N	289.423	2.524	0	50	CFAA	
CCN(CC)CCNC(=O)C12CC3CC(CC(C3)C1)C2	4020997	ZCWPLFSPERUBNW-UHFFFAOYSA-N	278.440	2.661	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc2c(c1)CCC2	6700303	IWJYIRIHJRTGRH-GJZGRUSLSA-N	285.343	2.781	0	50	CFAA	
CCOc1ccccc1NC(=O)NCc1ccccn1	6715689	FURUMDCMDGJXSV-UHFFFAOYSA-N	271.320	2.802	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C)c1	6726493	IEOPYOFYZSLLQY-STQMWFEESA-N	291.347	2.833	0	50	CFAA	
O=C(C1CC1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1	6729268	OHCBZSMYXAQUPA-UHFFFAOYSA-N	288.435	2.509	0	50	CFAA	
Cc1ccc(COc2ccc(CNCCO)cc2)cc1	6746410	GSCCHWKTPKTRAZ-UHFFFAOYSA-N	271.360	2.656	0	50	CFAA	
O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2	101159378	GANLQAXBMFJFQF-SYQHCUMBSA-N	283.302	2.527	0	50	CFAA	
c1ccc(CC2CCN(c3ccc4nncn4n3)CC2)cc1	20727105	FGXQNMPHNUYOMT-UHFFFAOYSA-N	293.374	2.583	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1C	100811777	AECUEAOXIHXISY-STQMWFEESA-N	255.317	2.759	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)Nc2nccs2)c1	20724459	GKMLZRBKWGTJKM-UHFFFAOYSA-N	287.344	2.745	0	50	CFAA	
OCc1nc2ccccc2n1-c1ccc(Cl)cn1	65408175	FAZWPNKYICHWNU-UHFFFAOYSA-N	259.696	2.566	0	50	CFAA	
Cc1ccc(NC(=O)CN(C)C[C@@H]2CCCCO2)cc1F	126179824	OKYKTKCGVPFALB-AWEZNQCLSA-N	294.370	2.574	0	50	CFAA	
Cc1cccc(-c2noc(CN(C)Cc3[nH]cnc3C)n2)c1	63857254	NYBNZARBDQLYOA-UHFFFAOYSA-N	297.362	2.709	0	50	CFAA	
COC(=O)c1ccccc1-c1cn(C)c2ccccc2c1=O	1395726	ZPXUBHKCEZIGDF-UHFFFAOYSA-N	293.322	2.992	0	50	CFAA	
COC(=O)c1cnc(SCc2ccc(C)cc2)n1C	1388200	PPNSAXDPVABXLR-UHFFFAOYSA-N	276.361	2.807	0	50	CFAA	
O=S(=O)(c1ccccc1)C(Cl)(Cl)Cl	34263397	VZUBRRXYUOJBRS-UHFFFAOYSA-N	259.541	2.788	0	50	CFAA	
Cc1ccccc1[C@H]1CN(c2ncc(F)cn2)[C@H](C)CO1	253425916	FGPCXURJOWTTIC-IUODEOHRSA-N	287.338	2.891	0	50	CFAA	
C[C@H]1CN(c2nc3ccccc3o2)C[C@@]2(CCCOC2)O1	253431353	RGAVNBIOVNHLHD-BLLLJJGKSA-N	288.347	2.602	0	50	CFAA	
Cc1ccccc1OCCCN1CC(O)(c2ccccc2)C1	253417556	YXXQZINALHRRFT-UHFFFAOYSA-N	297.398	2.967	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cccc(CO)c2)Cc2ccccc2O1	334799701	NHXUINMTDYLIAG-CYBMUJFWSA-N	297.354	2.602	0	50	CFAA	
Cc1c(C(=O)NC[C@]2(C)CCCO2)cnn1C1CCCC1	123894061	WZCRZNMWFFBBCP-INIZCTEOSA-N	291.395	2.606	0	50	CFAA	
CCOC(=O)COc1cc(F)ccc1Br	75914152	HWJJDDCJTHTSTF-UHFFFAOYSA-N	277.089	2.530	0	50	CFAA	
Cc1nc(NCC2=CCCCC2)c2cnn(C)c2n1	72164061	PUGVHZLZLUWYHC-UHFFFAOYSA-N	257.341	2.584	0	50	CFAA	
COc1ccc(-c2ccnc3c2ccn3C)cc1CO	72424075	XGWCOXFCZNRXKO-UHFFFAOYSA-N	268.316	2.741	0	50	CFAA	
Cc1cc(CNC(=O)Nc2ncc(C(C)C)s2)n(C)n1	285144448	OYIZSQMUJSMXFP-UHFFFAOYSA-N	293.396	2.630	0	50	CFAA	
Cc1nccn1CCCOc1cccc2c1CCCC(=O)N2	285208326	PDAIXLPQYSLJEE-UHFFFAOYSA-N	299.374	2.935	0	50	CFAA	
CCS[C@@H]1CC[C@H](N[C@@H]2CCN(CC)C[C@H]2C)C1	241588373	PCPAWUNGKCLTJV-LXTVHRRPSA-N	270.486	2.981	0	50	CFAA	
CN1CCc2ncnc(N3CCC[C@H]3c3ccccc3)c2C1	241965492	UTHIUHVTLIKLLE-KRWDZBQOSA-N	294.402	2.806	0	50	CFAA	
CCn1nc(C)c(CCNc2nnc(C3CCC3)o2)c1C	95382403	HDGBOQGTMRSZOO-UHFFFAOYSA-N	289.383	2.825	0	50	CFAA	
CN(C)c1ccc(-c2cnc3ccccc3c2)nn1	97360153	SHWISOYQWOTVAH-UHFFFAOYSA-N	250.305	2.758	0	50	CFAA	
CN(C)C(=O)c1cccnc1-c1cccc2cccnc12	426596677	XBSGTFKQCPFOEI-UHFFFAOYSA-N	277.327	2.999	0	50	CFAA	
C[C@H](NC(=O)c1ccc2c(c1)ncn2C)c1ccc(O)cc1	97436948	DYTZHXDULMRDLC-NSHDSACASA-N	295.342	2.770	0	50	CFAA	
CN1CCCC[C@H]1C(=O)N1CCC[C@@H]1c1ccccc1	97819550	LHPHVSXULJAEBM-CVEARBPZSA-N	272.392	2.834	0	50	CFAA	
Cc1cnc(CN2C[C@](C)(c3ccccc3)CCC2=O)cn1	91425842	QQXRFAKJLJAXGM-GOSISDBHSA-N	295.386	2.865	0	50	CFAA	
Cn1c(CN2CC[C@H]3CC[C@@H](C2)N3)cc2ccccc21	97307620	CYPRIOSLIGGQAC-CABCVRRESA-N	269.392	2.505	0	50	CFAA	
CC(C)(C)c1cc(CN2CCCC[C@@H]2CC(=O)O)n[nH]1	97475584	CXYOCPJXEPOOGB-GFCCVEGCSA-N	279.384	2.536	0	50	CFAA	
CN1CC[C@H](NC(=O)c2ccccc2)[C@@H]2CCCC[C@@H]21	253471643	WQEACRKNPKAUDS-JYJNAYRXSA-N	272.392	2.679	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1C(=O)CCCC(F)(F)F	204479647	PDGUBGGKVSFZAA-MRVPVSSYSA-N	267.247	2.722	0	50	CFAA	
CCCSc1ccc(NC(=O)[C@@H](C)n2cncn2)cc1	822995977	FXXLALQQZNPYIE-LLVKDONJSA-N	290.392	2.980	0	50	CFAA	
CC(C)Cc1onc(-c2nccs2)c1C(=O)O	675058056	VREYRIDGMRIXDU-UHFFFAOYSA-N	252.295	2.695	0	50	CFAA	
CCCOc1ccc(CC(=S)N2CCOCC2)cc1	685937812	SWTHHZCCLZRIDG-UHFFFAOYSA-N	279.405	2.678	0	50	CFAA	
CC(C)(C)N1C(=O)c2cc(C(F)(F)F)ccc2[C@H]1O	65337334	VHSMYVDQIMNFGA-SNVBAGLBSA-N	273.254	2.951	0	50	CFAA	in-vitro
Cc1cnccc1CN(C)C1Cc2ccccc2C1	244795802	RNXGBCXAMLLBKR-UHFFFAOYSA-N	252.361	2.989	0	50	CFAA	
COCCC(=O)Nc1cccc(NC(=O)CC(C)C)c1C	952974153	NHQHJYDJNCKFOT-UHFFFAOYSA-N	292.379	2.955	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@@H](C3CC3)[C@H]2C2CC2)n1	408520462	GPJPPKAOEYAWJN-DZGCQCFKSA-N	273.380	2.725	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@@H]1C=CCC1	220578018	OBIGGNVKOFEBTQ-RFGFWPKPSA-N	277.364	2.587	0	50	CFAA	
CC(C)n1cc([C@H](C)N[C@@H]2c3ccccc3C[C@@H]2O)cn1	269027445	CVPLPIADBLWECW-AFAVFJNCSA-N	285.391	2.773	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@@H](N)C2)C1	95876168	VFQDVULOICIHJT-BXUZGUMPSA-N	254.374	2.515	0	50	CFAA	in-vitro
CC[C@H]1CCCC[C@H]1OCC(=O)NCc1cncc(C)c1	185301061	KLJCITYXCIFVMU-JKSUJKDBSA-N	290.407	2.992	0	50	CFAA	
O=C(N[C@H]1C[C@@H]1c1cccc(F)c1)c1cc(C2CC2)[nH]n1	170596082	BTEDLNVFVILHIR-OCCSQVGLSA-N	285.322	2.712	0	50	CFAA	
COC(=O)[C@@]1(C)CCCN1C(=O)CCCc1cccs1	187643261	WURFAXMIAUFGJC-OAHLLOKOSA-N	295.404	2.625	0	50	CFAA	
Cc1cc(C)c(NC(=O)Cc2c(C)n[nH]c2C)cc1O	584908865	HWXYFBSHBDNHHN-UHFFFAOYSA-N	273.336	2.530	0	50	CFAA	
C[C@H]1CCN([C@@H](C)C(=O)NCc2ccccc2)CCS1	192188891	OHMOVNCMRHZCMP-KBPBESRZSA-N	292.448	2.519	0	50	CFAA	
O=C(c1ccnc2ccccc12)N(C[C@H]1CCCN1)C1CC1	192389284	RECZXHUHNRYKHU-CYBMUJFWSA-N	295.386	2.591	0	50	CFAA	
NCc1ccc(Br)cc1Br	196220067	LDVMPLPFCNJLQZ-UHFFFAOYSA-N	264.948	2.670	0	50	CFAA	
C[C@@H](/C=C/C(=O)O)NC(=O)C1(Cc2ccccc2)CCC1	1615553213	VEHFXFLDINLLLK-XEHSLEBBSA-N	287.359	2.545	0	50	CFAA	
CCCC[C@@H](C(=O)O)N(C)Cc1ccc2nsnc2c1	1529162127	WQVHFMJICMTNCK-ZDUSSCGKSA-N	293.392	2.767	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)[C@@H]1CC2(CCC2)CO1	1875300957	XPKBPLDPOAGYAO-JTQLQIEISA-N	266.728	2.633	0	50	CFAA	
Cc1nc(N(C)CCCCN2CCOCC2)ccc1Cl	1506426560	PQIJGKWVGYNKFG-UHFFFAOYSA-N	297.830	2.592	0	50	CFAA	
O=C(O)c1c(Cl)cc(F)cc1Br	238851003	DQTOVIXCGACNJZ-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
COc1nccnc1-c1ccc(-c2cn[nH]c2)cc1	1857721423	OFGWQJAMLAQALY-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
C/C=C/CN1CCCN(C(=O)c2cc(F)ccc2F)CC1	1772711767	FROMYIPUWBIZET-NSCUHMNNSA-N	294.345	2.689	0	50	CFAA	
Cc1cc2ncn(Cn3nnc4ccccc43)c2cc1C	5798764	RFMLZKFGIAAWOA-UHFFFAOYSA-N	277.331	2.904	0	50	CFAA	
Cc1ccc(NC(=O)COc2cccc(C)c2)nc1	12526519	FGBBIUXFQSKPJB-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	13619453	WGFIPRIPHYDBAP-WFASDCNBSA-N	277.364	2.773	0	50	CFAA	
CN(Cc1ccccc1)[C@H]1CCCN(CC2CC2)C1	19339737	CEUHWYAQJMJVOF-KRWDZBQOSA-N	258.409	2.993	0	50	CFAA	
COc1ccc(-c2nccn2[C@@H]2CCOC2)cc1OC	1857672559	HABDVDLCZWSBOA-GFCCVEGCSA-N	274.320	2.529	0	50	CFAA	
Cc1nc(-c2ccccc2)c(NC(=O)c2ccno2)n1C	1875250668	VVPFCIXEIOYPKI-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
COC(=O)[C@@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1C	408778	HHVXLRZOLIPELA-LLVKDONJSA-N	290.315	2.659	0	50	CFAA	biogenic
CC(C)Cc1ccc([C@H](C)C(=O)N2CCN(C)CC2)cc1	20356318	OFLNYFUTJBYDBD-HNNXBMFYSA-N	288.435	2.763	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CC[C@](C)(O)C1	267294342	ANUXUHGIHNOOBT-UGSOOPFHSA-N	298.386	2.624	0	50	CFAA	
CCSCc1ccc(C(=O)N=S(C)(C)=O)cc1	863982065	RHTKFAJLSJSQBT-UHFFFAOYSA-N	271.407	2.808	0	50	CFAA	
O=C(N[C@H]1CSc2ccccc21)[C@@H]1CC(C2CC2)=NO1	1875293052	AQBAFJDAACLDNV-STQMWFEESA-N	288.372	2.505	0	50	CFAA	
CCCc1ncc(CN(C=O)Cc2cccc(OC)c2)o1	1875324779	AQXRNWZFQWLDEZ-UHFFFAOYSA-N	288.347	2.794	0	50	CFAA	
Cc1noc([C@H](C)NCc2cn(C)nc2C2CCCC2)n1	893973518	PYSRQTJHNSRHHI-JTQLQIEISA-N	289.383	2.620	0	50	CFAA	
COC(=O)c1cnc2ccc(Br)cc2c1OC	1772717159	BUIXOCMHDRXXSF-UHFFFAOYSA-N	296.120	2.793	0	50	CFAA	
Cc1cccc(NC(=O)CSc2nccn2C)c1C	31625	ZKOMBZSRYCWCNS-UHFFFAOYSA-N	275.377	2.768	0	50	CFAA	
CCc1ccccc1OCC(=O)Nc1nccs1	131505	AZLVACGZKFZOLW-UHFFFAOYSA-N	262.334	2.723	0	50	CFAA	
O=C1OCC[C@@H]1Sc1nc2ccccc2s1	617140	SNXKWVIPUGCIJU-VIFPVBQESA-N	251.332	2.704	0	50	CFAA	
C[C@H](Oc1cccc(Cl)c1)c1nnc(S)n1C	2526647	DCOBIQZXJGKIRZ-ZETCQYMHSA-N	269.757	2.897	0	50	CFAA	
CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)O)CC1=O	3326664	AORNSVSZZRQDEM-MNOVXSKESA-N	261.321	2.638	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccncc1	10684241	BRKJAPJRZJPNFZ-LBPRGKRZSA-N	297.358	2.862	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)Cc1cccs1	249698272	VUJNITCHSFCSGP-LSDHHAIUSA-N	292.448	2.766	0	50	CFAA	
C[C@@H](c1cccc(Cl)c1)N1CC[C@@H](C(=O)O)C1	226444000	ZWPIZMPINOGBLZ-GXSJLCMTSA-N	253.729	2.808	0	50	CFAA	
BrC=C(Br)Br	56961734	OZVJKTHTULCNHB-UHFFFAOYSA-N	264.742	2.970	0	50	CFAA	
Cc1cc2n[nH]cc2cc1NC(=O)[C@H]1CCc2cccnc21	343123578	WLNVQVGDEATRID-ZDUSSCGKSA-N	292.342	2.935	0	50	CFAA	
COC(=O)c1nc(-c2cnn(C)c2)sc1-c1ccccc1	134212672	MDEIECBCJTYJAF-UHFFFAOYSA-N	299.355	2.997	0	50	CFAA	
CCc1nc2n(n1)CCC[C@@H]2N[C@@H]1CCCC[C@H]1C	247140761	QWLFSMDGEIANED-UPJWGTAASA-N	262.401	2.844	0	50	CFAA	
OCCCCn1ccnc1-c1cc(F)cc(F)c1	67756033	AENIPIWTZGSKFM-UHFFFAOYSA-N	252.264	2.601	0	50	CFAA	
CC(C)=CCC/C(C)=C/CNC(=O)c1ccc(=O)n(C)c1	65393486	YQDPVOGUJUJIHQ-GXDHUFHOSA-N	288.391	2.808	0	50	CFAA	
CCCN1C[C@H](c2nc(Cc3ccccc3)n[nH]2)CCC1=O	65504164	HYQBSSHFBVIFJG-CQSZACIVSA-N	298.390	2.512	0	50	CFAA	
CC[C@]1(C)CN(C(=O)Nc2ccc(COC)cc2)CCO1	252488961	JCXFVYXABWMMBP-MRXNPFEDSA-N	292.379	2.866	0	50	CFAA	
Cn1ncc(C(=O)Nc2ccccc2F)c1-n1cccc1	30810855	NKWKPNBIURUVGL-UHFFFAOYSA-N	284.294	2.602	0	50	CFAA	
C[C@H](c1cccc(Br)c1)N1CCC(O)CC1	120131769	KLVAXUDXTLUENV-SNVBAGLBSA-N	284.197	2.967	0	50	CFAA	
CCOC(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1	758171	OPYLIJPKKDWSBM-UHFFFAOYSA-N	288.351	2.596	0	50	CFAA	
O=C1O[C@@H](C(Cl)(Cl)Cl)c2ccc(O)cc21	30836250	NKSWQBGRTOQUBI-SSDOTTSWSA-N	267.495	2.974	0	50	CFAA	
CCc1[nH]c2ccc(CNC(=O)c3cc[nH]n3)cc2c1C	71738905	RHHJRTKLYCSLQN-UHFFFAOYSA-N	282.347	2.692	0	50	CFAA	
O=C(O)CN1CCC[C@@H]1c1ccccc1C(F)(F)F	361681066	KNHPGMOXBDCIEC-LLVKDONJSA-N	273.254	2.927	0	50	CFAA	
Cc1nccn1-c1ccc(CNC(=O)C2CCCC2)cc1	72119118	HZVMIXRJCGSBSC-UHFFFAOYSA-N	283.375	2.987	0	50	CFAA	
Cn1ncnc1CN1CCC[C@H](c2ccc(F)cc2)CC1	328587065	MCCLBAGVMHKAAD-ZDUSSCGKSA-N	288.370	2.724	0	50	CFAA	
CC(C)c1cc(NCC2(O)CCCCC2)n2nccc2n1	72421725	MFZCQTXPHSGTQB-UHFFFAOYSA-N	288.395	2.960	0	50	CFAA	
NCc1ccc(C(F)(F)F)cc1Br	216040234	DMFTZOQOLDWTPA-UHFFFAOYSA-N	254.049	2.927	0	50	CFAA	
Cc1c(Cl)cncc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1O2	333623156	GPTZQDWMTIZMFH-GIPNMCIBSA-N	280.755	2.940	0	50	CFAA	
CC(C)[C@@H](O)CC(=O)N1CCC(Cc2ccccc2)CC1	378236610	OWDJUPOPLLQAGT-KRWDZBQOSA-N	289.419	2.875	0	50	CFAA	
CCc1c[nH]c(SCC(=O)Nc2cccc(OC)c2)n1	129178969	KGFNVQCAQAGVQS-UHFFFAOYSA-N	291.376	2.712	0	50	CFAA	
Cc1noc(C)c1NC(=O)NCCc1cccs1	72063314	PLBOAQDNIAJWGJ-UHFFFAOYSA-N	265.338	2.717	0	50	CFAA	
C[C@H]1CCCN(C(=O)COc2cccc(Cl)c2)C1	49535525	JHWQXPPLUAFBTD-NSHDSACASA-N	267.756	2.977	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(O)cc1F)c1cccnc1	222405233	HEAUQHYDEDAWFM-AWEZNQCLSA-N	274.295	2.807	0	50	CFAA	
O=C(CC(F)(F)F)Nc1cnc2ccccc2n1	176074121	GLRDXVLKDVMQCE-UHFFFAOYSA-N	255.199	2.521	0	50	CFAA	
CCCN1CCC(N2CCN(C(C)C)[C@H](CC)C2)CC1	43053771	QXEREMLSTNKZRI-MRXNPFEDSA-N	281.488	2.665	0	50	CFAA	
O=C(N[C@H]1CCCc2ccccc21)N1CCSCC1	42958742	HXUFSNATNUHQII-AWEZNQCLSA-N	276.405	2.822	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)[C@@H](CC(C)C)n1cccc1	334160311	AWRZSCOGKGAYJC-HZPDHXFCSA-N	291.439	2.676	0	50	CFAA	
c1cnn(-c2ccc(-c3nc(C4CCOCC4)n[nH]3)cc2)c1	97393956	ZBPYAAXZFXJVIU-UHFFFAOYSA-N	295.346	2.551	0	50	CFAA	
CC1(C)C[C@H](C(=O)NCCc2cccc(F)c2)CCO1	97696226	PEVFFDKDMGHGQO-CYBMUJFWSA-N	279.355	2.690	0	50	CFAA	
Cc1ccccc1-c1noc([C@@H]2CCC(=O)N(C3CC3)C2)n1	91445187	LEPNKMYYHAAPRE-GFCCVEGCSA-N	297.358	2.913	0	50	CFAA	
Cc1c([C@H](C)Nc2ccc(C(F)(F)F)nn2)cnn1C	179992543	VZOYBDLAJUMRFU-ZETCQYMHSA-N	285.273	2.710	0	50	CFAA	
Cc1csc(CN2CCCC3(CCNCC3)CC2)n1	244899755	ZPNZJWYICZQQEJ-UHFFFAOYSA-N	279.453	2.807	0	50	CFAA	
O=C(CCc1cccnc1)Nc1ccnn1C1CCCC1	247759900	GSGIGJFRLLKWHC-UHFFFAOYSA-N	284.363	2.965	0	50	CFAA	
CCC1(CC)[C@@H](NC(=O)Nc2ccncc2F)C[C@@H]1OC	184130637	PIKFPPVBNQNUDT-STQMWFEESA-N	295.358	2.936	0	50	CFAA	
CCN(CCOc1ccccc1)Cc1ccn(CC)n1	252503675	VFNBEKCSBIVORG-UHFFFAOYSA-N	273.380	2.804	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)c1cc2cccc(Cl)c2o1	299742706	IORKTLPMUNIRAL-JTQLQIEISA-N	293.706	2.775	0	50	CFAA	
COC(=O)[C@@H]1[C@@H](C(C)C)CCCN1C(=O)OC(C)(C)C	601014235	CLMBEWNHQZCNBX-NEPJUHHUSA-N	285.384	2.831	0	50	CFAA	
CCOCCc1nc(CC(C)C)nn1-c1cccc(C)n1	823334389	OCNNNWBKDXQNNO-UHFFFAOYSA-N	288.395	2.748	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1cccc2c1OCCO2	589579295	IZJYWEAWMVTEFS-BNOWGMLFSA-N	287.359	2.777	0	50	CFAA	
CO[C@H](Cn1c(C2CCC2)nnc1N1CCCC1)C1CC1	1454939479	GCONKADTIBIZOK-CQSZACIVSA-N	290.411	2.571	0	50	CFAA	
C[C@@H](O)[C@@](C)(CNc1cnccn1)Cc1ccccc1	276729364	LDYDEVTZBAWVPQ-CZUORRHYSA-N	271.364	2.518	0	50	CFAA	
NC(=O)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1	170608298	WUNAIDHISRWKCI-UHFFFAOYSA-N	282.221	2.992	0	50	CFAA	
O=C(Cc1ccc(Cl)s1)N1CC[C@@H](N2CCCC2)C1	548898743	WJZHYBOHQZZBSV-LLVKDONJSA-N	298.839	2.641	0	50	CFAA	
COCCn1cc(-c2cncc(C(F)F)c2)cn1	665228444	ZDOMZOFMZMGSRL-UHFFFAOYSA-N	253.252	2.529	0	50	CFAA	
Cc1ccc(C2(C(=O)Nc3cnn(C)c3C)CC2)cc1	1529167693	MERWBADBJASMRH-UHFFFAOYSA-N	269.348	2.707	0	50	CFAA	
Fc1ccc(Br)nc1CN1CCCCC1	114685471	SXQVONROQCLISG-UHFFFAOYSA-N	273.149	2.969	0	50	CFAA	
CCc1sc(-n2cccc2)nc1C(=O)NC(C)C	1565524639	PZWNYIAJMFUVSG-UHFFFAOYSA-N	263.366	2.634	0	50	CFAA	
C[C@H](Nc1nnc(C(C)(C)N)o1)C1=CCCCC1	1772708667	KCZCMTCRKARDHT-VIFPVBQESA-N	250.346	2.564	0	50	CFAA	
Cc1cc(N2CCC(Cc3ccc(O)nc3)CC2)ccn1	1772805389	MUGFYPBWTDZEGV-UHFFFAOYSA-N	283.375	2.950	0	50	CFAA	
CCNCC[C@@H]1CCC(=O)N1C1C2CC3CC(C2)CC1C3	12209982	KZCXDOMHUMYMAN-STWSTGMMSA-N	290.451	2.802	0	50	CFAA	
O=Cc1ccc(N2CC(F)(F)C2)c(Br)c1	169725282	IMJQTGOAELPPIB-UHFFFAOYSA-N	276.080	2.717	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C=CCCCC[C@@H]1C(=O)O	238176748	KBUBKNUGPFWFJQ-QWRGUYRKSA-N	269.341	2.711	0	50	CFAA	
O=C(O)c1cc2cc(NC(=O)[C@@H]3CCCO3)ccc2s1	238208728	WJCXHHGMJXIMSP-JTQLQIEISA-N	291.328	2.717	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	245238727	AGVPHFAHXFARBL-DDHJSBNISA-N	285.343	2.765	0	50	CFAA	
O=C(OC[C@H]1C[C@H]2CC[C@H]1C2)c1cccc2nn[nH]c12	800207267	SKXDXKLGQOCNBB-GARJFASQSA-N	271.320	2.551	0	50	CFAA	
C=CC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1	1262556662	YKURYDGBFYGNNT-UHFFFAOYSA-N	283.209	2.880	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C[C@@H](CC(=O)O)C12CCC2	1857780213	UIVLTOFUGAORNA-UWVGGRQHSA-N	269.341	2.545	0	50	CFAA	
Cc1ncc(C)c(N[C@H]2CCc3ncsc3C2)n1	1875286863	KADZJEMXBPLWHU-JTQLQIEISA-N	260.366	2.519	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CC(C(F)(F)F)C1	1875296708	KHENAQZDDWVNMP-UHFFFAOYSA-N	297.639	2.900	0	50	CFAA	
O=C(Nc1ccccc1-c1nc(C2CC2)no1)C1CC1	1875261600	BTOZACIBSFYHCR-UHFFFAOYSA-N	269.304	2.963	0	50	CFAA	
CCc1ccc2c(c1)CCN(C(=O)CN1CCCCC1)C2	1875359799	QFSQMSDPUBPMCE-UHFFFAOYSA-N	286.419	2.620	0	50	CFAA	
C=CC(=O)N[C@H](c1ccc(F)cc1)c1ccccn1	888098382	BGWMACKOAHSZBW-OAHLLOKOSA-N	256.280	2.612	0	50	CFAA	
C[C@@H]1C[C@H](N[C@H]2CCCOC2)CCN1Cc1ccccc1	252486194	GNTNSSWUMSNISO-NXHRZFHOSA-N	288.435	2.808	0	50	CFAA	
COc1cc(COc2ccc3c(c2)CCC3=O)sn1	401118773	MRIJAAPCZVRKIF-UHFFFAOYSA-N	275.329	2.860	0	50	CFAA	
Cc1cc(C)c(C(=O)NC[C@@H](CC2CC2)C(=O)O)s1	630200674	LZRJMYREHXXUMT-LLVKDONJSA-N	281.377	2.596	0	50	CFAA	
CC(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1	57516	JOHYKNHCOXRLMX-UHFFFAOYSA-N	272.178	2.737	0	50	CFAA	
C[C@@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1	276800	JJFYKCMGTKSTMT-LBPRGKRZSA-N	254.333	2.630	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)c2ccccc2F)n1	452489	UCUGFZHTQLIOSO-UHFFFAOYSA-N	289.335	2.656	0	50	CFAA	
CCc1cccc2c(C=O)cn(CC(=O)N3CCCC3)c12	470497	GLDSUPLICUXDHK-UHFFFAOYSA-N	284.359	2.639	0	50	CFAA	
Cc1ccc2c(c1)[C@@](O)(c1c(C)[nH]c3ccccc13)C(=O)N2	619545	HVXXRYOVSSCAAY-GOSISDBHSA-N	292.338	2.973	0	50	CFAA	biogenic
CC1(C)C[C@@](C)(O)N(CCc2ccccc2)C(S)=N1	1252116	GNHDMONNCSTARX-OAHLLOKOSA-N	278.421	2.708	0	50	CFAA	
O=C1c2ccccc2CC[C@H]1CNCCc1ccc(O)cc1	2011294	PZZOEXPDTYIBPI-INIZCTEOSA-N	295.382	2.970	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1	2512920	YOOHANJKYCQHED-UHFFFAOYSA-N	271.357	2.936	0	50	CFAA	
Cc1cccc2nc(NC(=O)c3cc(C4CC4)no3)[nH]c12	2356165312	BYSVLJFGDAHJOI-UHFFFAOYSA-N	282.303	2.989	0	50	CFAA	
CC(C)CC(=O)Nc1ccc2c3c(cccc13)C(=O)NC2=O	2876002	BUXURDMGINJHJQ-UHFFFAOYSA-N	296.326	2.708	0	50	CFAA	
CC1COC(=O)CCCCCCCCC(=O)OC1	4026385	LMGYIFXLVIGMHN-UHFFFAOYSA-N	256.342	2.843	0	50	CFAA	biogenic
COC(=O)C1CCN(CC2CCC(F)(F)CC2)CC1	459303431	KUQYXBLOILSVRD-UHFFFAOYSA-N	275.339	2.697	0	50	CFAA	
CCOc1ccc(-c2nonc2NC(=O)c2ccco2)cc1	6730337	HNTAQDOMHUDMSO-UHFFFAOYSA-N	299.286	2.981	0	50	CFAA	
CCC(CC)(CN)NC(=O)c1cccc(OCC(C)C)c1	225468647	NPYHRLWPCSZELG-UHFFFAOYSA-N	292.423	2.969	0	50	CFAA	
CC[C@H](C)Oc1ccc(OCCN2CCOCC2)cc1	20653177	FWQXIDQMKRGOIR-AWEZNQCLSA-N	279.380	2.575	0	50	CFAA	
CC(C)(C(=O)N1CC[C@@H](CN2CCCCC2)C1)C(F)F	350019623	QFFRIEDDJKCDMW-LBPRGKRZSA-N	288.382	2.612	0	50	CFAA	
COc1cc(-c2c[nH]c3ccc(C)cc23)nc(N)n1	67674522	WIKFZXIUHPMWTE-UHFFFAOYSA-N	254.293	2.524	0	50	CFAA	
COc1ccccc1CN(C)[C@H]1CCN(C(C)(C)C)C1=O	424115762	VUMWWTXFZHKXLK-AWEZNQCLSA-N	290.407	2.526	0	50	CFAA	
CN(C)C[C@H](c1ccc(O)cc1)C1(O)CCCCC1	9342	KYYIDSXMWOZKMP-OAHLLOKOSA-N	263.381	2.733	0	50	CFAA	biogenic,fda
COc1ccc(N[C@@H](C(=O)O)c2cccs2)cc1	4244846	MYWPIJKTTXHAIE-GFCCVEGCSA-N	263.318	2.995	0	50	CFAA	
O=C(Cc1ccc(F)cc1)NCCc1nc2ccccc2[nH]1	4626190	YZSOKOQHYLSSHF-UHFFFAOYSA-N	297.333	2.603	0	50	CFAA	
COc1cccc(C(=O)Oc2cccc(C=O)c2)c1	31975815	LVHDFNGKHKPNMF-UHFFFAOYSA-N	256.257	2.727	0	50	CFAA	
CN(C)C(=O)CCc1cccc(NC(=O)c2ccco2)c1	30765875	VXZLSJVMMSIMEQ-UHFFFAOYSA-N	286.331	2.553	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CN[C@H](C)CC1CCOCC1	328626680	LYOGRXREQRWXPR-FVQBIDKESA-N	269.429	2.842	0	50	CFAA	
Cc1cnc([C@H](C)N2CC[C@@H](OCCC(C)C)C2)cn1	253432546	LCSKXBGOKYRJNK-LSDHHAIUSA-N	277.412	2.983	0	50	CFAA	
COc1cc(CN[C@H](C)[C@@H]2CCOC2)c2ccccc2n1	124828185	CKOOAPUVYVKUTI-CHWSQXEVSA-N	286.375	2.758	0	50	CFAA	
Cc1ncc[nH]c1=NCc1ccccc1N(C)C(C)C	357689582	XCWIAEWQBBFYFC-UHFFFAOYSA-N	270.380	2.664	0	50	CFAA	
Cc1n[nH]c2c1[C@H](c1ccccc1Cl)CC(=O)N2	35476232	BLCXZOYAMSYIFL-VIFPVBQESA-N	261.712	2.846	0	50	CFAA	
Cc1cnc(C)c(N2CCC(OCc3cccnc3)CC2)n1	77487115	OOOMADQMGPTCQB-UHFFFAOYSA-N	298.390	2.674	0	50	CFAA	
CCc1ccc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)o1	131973613	MIYHDHNRMDHLAG-GFCCVEGCSA-N	285.299	2.671	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](C(C)(C)C)[C@@H]1C(=O)O	221036990	OYCXEMDWDDPRTN-VHSXEESVSA-N	271.357	2.743	0	50	CFAA	
C[C@H](Cn1ccc2ccccc21)C(=O)N1CCCC1	286380594	ZBSPGQVXNPYIAL-CYBMUJFWSA-N	256.349	2.900	0	50	CFAA	
CCc1nc(-c2c(F)cccc2OC(C)C)nn1C	426359051	MLZVGCMWYWMUSY-UHFFFAOYSA-N	263.316	2.971	0	50	CFAA	
Cc1cc(C(=O)NCCOCc2ccccc2)cnc1C	97117623	MYDYEOYGNNXFNH-UHFFFAOYSA-N	284.359	2.645	0	50	CFAA	
CCOCCN1CCC[C@H](c2ccc(C(=O)O)cc2)C1	95377091	KBLOLBPYSILVOW-HNNXBMFYSA-N	277.364	2.601	0	50	CFAA	
Cc1nc(-c2c(-c3ccccc3)ncn2CC(=O)O)co1	91594789	DKOIBVBSKBFYIK-UHFFFAOYSA-N	283.287	2.598	0	50	CFAA	
CCc1cc(NC(=O)N2CCC[C@@](C)(O)C2)ccc1C	181974626	RGWDSIFTKMETQJ-MRXNPFEDSA-N	276.380	2.936	0	50	CFAA	
CC(C)c1nc2c([nH]1)C[C@H](C(=O)NCc1ccco1)CC2	299744917	VMZJMGRIHNHJRV-LLVKDONJSA-N	287.363	2.547	0	50	CFAA	
Cc1nnc(CN2CCOc3ccc(Cl)cc3C2)s1	299778239	PYOPHFVUNFTLBV-UHFFFAOYSA-N	295.795	2.895	0	50	CFAA	
O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CC=CC1	585137086	HMRUMYCTXMEBJV-ZJUUUORDSA-N	262.275	2.689	0	50	CFAA	
CCS(=O)(=O)N1CCC(Sc2cccc(C)c2)CC1	670440254	AHTKNWAGKDZWTE-UHFFFAOYSA-N	299.461	2.901	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1cnc(C)c(C)c1	584894435	VLQCSRJPEFKHKH-GFCCVEGCSA-N	250.386	2.992	0	50	CFAA	
CC(C)N1CC[C@H](CN(C)Cc2ccc3cc[nH]c3n2)C1	670430018	PBECJHBAGMLWNR-CQSZACIVSA-N	286.423	2.725	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)[C@@H]2CC=CCC2)on1	670467382	IFFXPVMNUKSOKS-GFCCVEGCSA-N	262.353	2.846	0	50	CFAA	
C=CC(=O)N[C@@H]1CCC[C@@H](c2nc3ccccc3[nH]2)C1	863947066	RPZJDCJPLMLMRS-VXGBXAGGSA-N	269.348	2.891	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC(=O)CC2)C1	66054931	CHSKMGWWUHJSMO-UHFFFAOYSA-N	253.342	2.757	0	50	CFAA	in-vitro
Cc1nc([C@H](C)NC(=O)OC(C)(C)C)sc1C(=O)O	1594460719	MZEGGMCWVAXOTK-ZETCQYMHSA-N	286.353	2.735	0	50	CFAA	
O=C(O)CCN1CCCCC[C@@H]1C[C@H](O)c1ccccc1	268204551	ZCJQCCZWXNHJLD-CVEARBPZSA-N	291.391	2.829	0	50	CFAA	
CS[C@H]1CCCCN(c2nc(C)cc(C)n2)C1	269382896	YHNZHSVDEQOZLQ-LBPRGKRZSA-N	251.399	2.815	0	50	CFAA	
CCOc1cnc(C(=O)N2CCC[C@H]2C(C)(C)CC)cn1	188749403	PSERLTBYYLJDJJ-ZDUSSCGKSA-N	291.395	2.916	0	50	CFAA	
CNC(=O)c1cccc(CN[C@H](C)C(C)(C)C(F)F)c1	657849262	FDNQRRNNFOXVBV-SNVBAGLBSA-N	284.350	2.816	0	50	CFAA	
O=C(OCC[C@H]1CCCCO1)c1cccc2c[nH]nc12	784956779	INZHVBWRDCSHHK-GFCCVEGCSA-N	274.320	2.679	0	50	CFAA	
Oc1ccc2nc(CN3CC[C@@H](c4cccnc4)C3)oc2c1	1615053626	KFMOSVIVDGIOTD-CYBMUJFWSA-N	295.342	2.918	0	50	CFAA	
CC(C)(C)[C@H]1CN(c2nccc3ncccc23)CCO1	1615587024	IKKHXHUCSGEZOX-CQSZACIVSA-N	271.364	2.881	0	50	CFAA	
CCN(Cc1c(F)cccc1F)C(=O)C[C@@H]1CC[C@H](N)C1	1615571966	KVJRSXQTBGREFL-NEPJUHHUSA-N	296.361	2.831	0	50	CFAA	
CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@H](C)NCC1(CO)COC1	1616037814	HAGFDVMONKWVRH-XLBHYRNJSA-N	293.451	2.912	0	50	CFAA	
CC[C@@H](C)N(C(=O)NCC(=O)O)C1CCCCCC1	1506397941	PMAMJBUGXOQEBF-LLVKDONJSA-N	270.373	2.604	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)c1nn(C)c2ccccc12	1506404050	FLJKRPJBHIOQOY-UHFFFAOYSA-N	297.362	2.741	0	50	CFAA	
O[C@@H]1CCC[C@@]12CCCN(CCc1ccccc1)C2	1704338098	LZWONOPJRFJURE-SJORKVTESA-N	259.393	2.856	0	50	CFAA	
O=C(c1ccc(Cl)cn1)N1CCC[C@]2(CCC[C@H]2O)C1	1704325991	SQOGOOKUJBIMTH-UKRRQHHQSA-N	294.782	2.502	0	50	CFAA	
COCC1(Cc2nc(-c3ccc(F)cc3)no2)CC1	351326047	VFZOBIMTOLCSRJ-UHFFFAOYSA-N	262.284	2.845	0	50	CFAA	
CC(C)CC(=O)Nc1nnc(-c2ccncc2)s1	5380415	MWSCURYXQBRATN-UHFFFAOYSA-N	262.338	2.585	0	50	CFAA	
O=C(C1CCCC1)N1CCO[C@H](Cc2ccc(F)cc2)C1	12471691	GFIMDZRVOLQRIS-MRXNPFEDSA-N	291.366	2.786	0	50	CFAA	
Cc1noc2cc(OC[C@H]3CC4CCN3CC4)ccc12	1857681764	AJJZKXCHFMAZRS-CYBMUJFWSA-N	272.348	2.999	0	50	CFAA	
COc1ccccc1Cn1ccnc1-c1cn(C)c(C)n1	1857731459	QYLOZQIFUPZTKZ-UHFFFAOYSA-N	282.347	2.649	0	50	CFAA	
COC[C@@H](Nc1ncnc2ccc(C)nc12)c1ccccn1	1857733356	GUABBCYTJOHPJV-CQSZACIVSA-N	295.346	2.528	0	50	CFAA	
CCOC(=O)c1sc2ncnc(Cl)c2c1C	2641088	FIIBPXMYXHXUPI-UHFFFAOYSA-N	256.714	2.830	0	50	CFAA	in-vitro
Cc1ccccc1[C@H](C)N(C)C(=O)c1cn2c(n1)CCC2	335469374	AFNFTGZIOLRAPI-ZDUSSCGKSA-N	283.375	2.971	0	50	CFAA	
CC1(C)CCN(CC(=O)Nc2cccc(-n3ccnc3)c2)C1	568194840	VBOLGGQZESETOX-UHFFFAOYSA-N	298.390	2.543	0	50	CFAA	
CSC[C@@H](C)C(=O)NCc1ccc(-c2cnc[nH]2)cc1	585130525	SVISLXXOQGCGGD-LLVKDONJSA-N	289.404	2.692	0	50	CFAA	
c1ccc(CCCN2CCC[C@H]2c2nc[nH]n2)cc1	585133847	XOEWTZZPYISDTG-AWEZNQCLSA-N	256.353	2.574	0	50	CFAA	
Cc1cccc(OC[C@@H](O)COC(C)C)c1Cl	390835604	SBQJFGOOTMLHNR-NSHDSACASA-N	258.745	2.813	0	50	CFAA	
CCN(C(=O)N1CCC([C@H]2NCC2(C)C)CC1)C(C)C	905355728	GWPDIHVGEORWOE-CQSZACIVSA-N	281.444	2.547	0	50	CFAA	
CC(C)(C)n1cc(CNc2cnn3ccccc23)cn1	922257812	DTTLKYDKFNKWKQ-UHFFFAOYSA-N	269.352	2.898	0	50	CFAA	
CN(Cc1ccncc1)Cc1ccnc2[nH]ccc12	1142871567	OCFPTLQNKXYCRT-UHFFFAOYSA-N	252.321	2.590	0	50	CFAA	
CC1(C)[C@H](CC(=O)Nc2n[nH]cc2-c2ccccc2)C[C@H]1O	1875295568	JXZHTSOWMWKDPU-GXTWGEPZSA-N	299.374	2.812	0	50	CFAA	
CC[C@@]1(C)CN(Cc2nc3ccccc3[nH]2)CCO1	135642615	RFQYBUXMRMCYSE-HNNXBMFYSA-N	259.353	2.564	0	50	CFAA	
CC(C)c1ccnc(N[C@@H](c2nccn2C)C2CC2)n1	95386452	CFLXDBVYWXBDPA-CYBMUJFWSA-N	271.368	2.897	0	50	CFAA	
CC(C)c1nc(CN[C@@H]2CCc3ccccc3C2)no1	822285089	RJIWODAPDQXVML-CQSZACIVSA-N	271.364	2.840	0	50	CFAA	
Cc1ccncc1CCN[C@@H]1C[C@@H]2CSC[C@@H]2C1	2325783568	HPPQOXCAJWCHBV-QDMKHBRRSA-N	262.422	2.664	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ccccc3)N2C1	2325863533	MURAETKJBGIUMZ-NFAWXSAZSA-N	257.381	2.807	0	50	CFAA	
CC(C)N(C)c1cccc(NC(=O)N[C@@H]2CCC[C@H]2O)c1	245289746	DVLSHCNPKDMOOL-HUUCEWRRSA-N	291.395	2.566	0	50	CFAA	
COc1ccc(OCC(=O)Nc2ccccc2F)cc1	41849	WMHGHMSBUPZPOQ-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
Cc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1	43940	SDBHIUOHGKZTHG-UHFFFAOYSA-N	279.343	2.844	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(C)=O)c1	226002	BPOQMDAPVNAZKQ-UHFFFAOYSA-N	298.294	2.768	0	50	CFAA	biogenic
O=C(CSCc1ccc(F)cc1)NCc1ccco1	262801	OHIVOLOTMQJLIF-UHFFFAOYSA-N	279.336	2.968	0	50	CFAA	
Cc1ccc2occ(C(=O)c3ccco3)c(=O)c2c1	265243	ISBRYCIGIFKFLH-UHFFFAOYSA-N	254.241	2.925	0	50	CFAA	
CCC(C)(C)NC(=O)Cc1ccc(OC)c(OC)c1	620530	UWGYJVODMCSWRZ-UHFFFAOYSA-N	265.353	2.551	0	50	CFAA	
COc1ncccc1-c1cnc2c(OC(C)C)nccn12	2356142330	NSUGHRUIYULUJI-UHFFFAOYSA-N	284.319	2.587	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NCCc1ccc2c(c1)OCO2	4133195	JPZYFSXOLMVJBX-ZIAGYGMSSA-N	277.364	2.505	0	50	CFAA	
O=C(Cn1ccc2ccccc21)NCc1ccco1	4676440	QCCNFGOFPIWXOQ-UHFFFAOYSA-N	254.289	2.551	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)CNC(=O)c1ccccc1	6460472	QCPSYGVIUSAHJY-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
C[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)[C@@H]1CCCO1	6730333	WAXBOMMKEWXYSK-KRTXAFLBSA-N	289.709	2.916	0	50	CFAA	
CCc1c(C)nc2nc(C)nn2c1NCc1ccccc1	6746237	IPBFLAPWLDNVKO-UHFFFAOYSA-N	281.363	2.916	0	50	CFAA	
CCCc1cc(=O)n2ncc(-c3ccccc3)c2[nH]1	8995679	ZWPNBJWCHDNZAH-UHFFFAOYSA-N	253.305	2.642	0	50	CFAA	
Cc1ccc(C(=O)Nc2cccc(-c3nnc[nH]3)c2)o1	114393372	RXAQVKGIAQMZIW-UHFFFAOYSA-N	268.276	2.625	0	50	CFAA	
CC[C@@H](Nc1cccc(OC)c1)C(=O)N1CC=CCC1	55242210	ZIXCYZLHXAHEKP-OAHLLOKOSA-N	274.364	2.674	0	50	CFAA	
O=C1C[C@H](Nc2ccc(F)cc2)C(=O)N1c1ccccc1	100317743	FYWZSTCWUDJOCD-AWEZNQCLSA-N	284.290	2.570	0	50	CFAA	
Cc1nc(C)c(CN2CC(N3CCCC[C@@H]3C)C2)s1	67770170	COLBHPSNOHPAAQ-NSHDSACASA-N	279.453	2.819	0	50	CFAA	
C[C@H]1[C@H]2CCCN2CCN1Cc1cc(F)ccc1F	22078407	HJBQVDKHMZTIHJ-XHDPSFHLSA-N	266.335	2.633	0	50	CFAA	
COc1ncc(-c2cc(Cl)ccc2OC)c(OC)n1	67432211	CHTKAVALZBZIAP-UHFFFAOYSA-N	280.711	2.823	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1C[C@H]2CCCCC[C@@H]21	252538071	MPGQEQQDBHWMQZ-YPMHNXCESA-N	260.337	2.957	0	50	CFAA	
C[C@@H]1CC[C@@H](NCC2(N(C)C)CCOCC2)C[C@H]1C	253370763	VPWWILHCIIOHIF-RBSFLKMASA-N	268.445	2.512	0	50	CFAA	
COC[C@@H](NC(=O)[C@@H]1CCC(F)(F)C1)c1ccc(C)o1	331096465	MBDSGFZUOUUYEF-GHMZBOCLSA-N	287.306	2.827	0	50	CFAA	
O=C(c1cnc(C2CC2)nc1)N1CC(c2ccccc2F)C1	336304157	YFPOZBZJXRZFIF-UHFFFAOYSA-N	297.333	2.733	0	50	CFAA	
C[C@H](N)C(=O)Nc1ccccc1Oc1cccc(F)c1	155259023	WECCAEPFCSFJKU-JTQLQIEISA-N	274.295	2.904	0	50	CFAA	
Cc1cccc(NC[C@H]2CCCN2C(=O)c2ccco2)n1	368695452	BRNREOMJNZPHTM-CYBMUJFWSA-N	285.347	2.700	0	50	CFAA	
COCC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1ccc(C)o1	242389411	ZXBAGUAFOZHJAQ-COMQUAJESA-N	277.364	2.828	0	50	CFAA	
O=C(NCCOc1ccccc1F)c1ccc(Cl)cn1	71762528	ASISMEKXKBCLPK-UHFFFAOYSA-N	294.713	2.683	0	50	CFAA	
Cc1c(-c2ccccc2OCC(C)C)nc[nH]c1=N	426513714	QBYDZUXQTSQIIG-UHFFFAOYSA-N	257.337	2.899	0	50	CFAA	
O=C(O)c1cnc(N2CCC[C@@H]2c2cccc(F)c2)cn1	263446943	YYECIJROXUZBBB-CYBMUJFWSA-N	287.294	2.655	0	50	CFAA	
O=C1CCC[C@H](Cc2nc(-c3ccc(Cl)cc3)no2)N1	289835025	UEPHAZMCIHMZRC-LLVKDONJSA-N	291.738	2.601	0	50	CFAA	
Cc1ccc(N(C)Cc2cnn(-c3ccccc3)c2)nn1	96166079	GYHAFIJJNXXMKU-UHFFFAOYSA-N	279.347	2.607	0	50	CFAA	
c1ccc2cc(-c3nc([C@@H]4CCOC4)no3)ncc2c1	96150947	LYVQIXQSEUPAQO-GFCCVEGCSA-N	267.288	2.789	0	50	CFAA	
CC[C@@H](C(=O)NCc1c(F)cccc1Cl)n1cccn1	91746739	PQNDAKPBJIZDDW-ZDUSSCGKSA-N	295.745	2.943	0	50	CFAA	
O=C1CCCN1C1CCN(Cc2ccc(F)cc2F)CC1	97632194	MSRGJIVBAJETFV-UHFFFAOYSA-N	294.345	2.552	0	50	CFAA	
O=C1CCCN1[C@H]1CCCN(Cc2ccc(Cl)o2)C1	93277252	NCZAVDMJPKBIGM-NSHDSACASA-N	282.771	2.520	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)Cc1cc(F)cc(F)c1	97137216	UAASVHRPSDPTAR-NSHDSACASA-N	277.318	2.818	0	50	CFAA	
CCC[C@@H](NC(=O)c1ccc(CC)[nH]1)c1nccn1C	534639437	TXDXAZSBFQOEEE-GFCCVEGCSA-N	274.368	2.582	0	50	CFAA	
c1ccc(OCC2(CN[C@@H]3CCCOC3)CC2)cc1	534674687	VORHYGJGDYOFNB-CQSZACIVSA-N	261.365	2.614	0	50	CFAA	
Cc1cnn([C@@H](C)CNC(=O)c2ccc3ccn(C)c3c2)c1	534648550	KWKQQHAHUUJXQN-ZDUSSCGKSA-N	296.374	2.674	0	50	CFAA	
CCOC(=O)C[C@@H]1CCc2c1[nH]c1ccc(O)cc21	117523417	QPXXHQCMPZUYDB-VIFPVBQESA-N	259.305	2.857	0	50	CFAA	
CC(C)CC1(CNC(=O)CCCN2CCCC2=O)CCC1	534656716	YDPOTNSGQGTHPI-UHFFFAOYSA-N	294.439	2.722	0	50	CFAA	
Oc1cc(Br)c(OC(F)F)cc1F	263624247	ORSPHQSMIMEZHR-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
Cn1ccnc1CCN1CCC(Cc2ccccc2)CC1	386756927	FQIAAEAQNBZNQS-UHFFFAOYSA-N	283.419	2.917	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)Cc2ccccn2)c(C)s1	299777747	FPMHNXZBJPRSFU-SECBINFHSA-N	275.377	2.575	0	50	CFAA	
CCSc1ccccc1NC(=O)N1CC[C@H]2CNC[C@H]21	299788226	RFSMJEOMOKQXEO-WCQYABFASA-N	291.420	2.624	0	50	CFAA	
CN(Cc1cccc2cccnc12)C(=O)C[C@H]1CCOC1	584898778	RWXAAORKKQIQQQ-CYBMUJFWSA-N	284.359	2.620	0	50	CFAA	
COC(CSc1cncc(Br)c1)OC	757212211	MLJWPPBYWNZDNE-UHFFFAOYSA-N	278.171	2.555	0	50	CFAA	
O=C(CCCC(=O)N1CCOC2(CCCCC2)C1)C1CC1	408519493	ABLMCUJYQGZZOL-UHFFFAOYSA-N	293.407	2.698	0	50	CFAA	
c1coc([C@H](CNc2nnc(C3CC3)o2)N2CCCC2)c1	276258074	MNCSKCLQBTUFMG-LBPRGKRZSA-N	288.351	2.789	0	50	CFAA	
CCCCC[C@H]1NC(=O)N(c2ccc(OC)cc2)C1=O	170613750	FLMFXJNJPOYPPT-CYBMUJFWSA-N	276.336	2.700	0	50	CFAA	
O=C(c1ccc(F)cc1Cl)N(C[C@@H]1CCCN1)C1CC1	186540812	QKRCGSZCXWZFNT-NSHDSACASA-N	296.773	2.836	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)Cc1cnccc1C)CC2	667581558	BCNIQVGFODXCRT-UHFFFAOYSA-N	266.344	2.830	0	50	CFAA	
CC(C)(C)n1cc(CNc2nncn2-c2ccccc2)cn1	191578629	MDIIFHLRUMNPCY-UHFFFAOYSA-N	296.378	2.831	0	50	CFAA	
NC(=O)CN(Cc1ccccc1)Cc1cc2ccccc2[nH]1	684023315	WPPWOVZXOYNSTE-UHFFFAOYSA-N	293.370	2.655	0	50	CFAA	
Cc1c(C(=O)NC[C@H](c2cccnc2)C(C)C)ccn1C	195302465	INMNZOSCSKRDEU-INIZCTEOSA-N	285.391	2.898	0	50	CFAA	
Cc1ccc(C(C)(C)CC(=O)N2CCN3CC[C@H]2C3)cc1	1614648508	SIIZWRGOTUZXEW-INIZCTEOSA-N	286.419	2.579	0	50	CFAA	
CC[C@](C)(OC)C(=O)Nc1cc2ccccc2cn1	1615587104	VPJYCFNTIFSKPR-HNNXBMFYSA-N	258.321	2.988	0	50	CFAA	
Cc1csc(C2(NCc3conc3C)CCOCC2)n1	1615631138	ACFCRRRVLMEMOM-UHFFFAOYSA-N	293.392	2.543	0	50	CFAA	
O=C(Nc1ccc(N2CCCC2)cc1)c1cccnc1	192767	AJFYIVNZJBFVNF-UHFFFAOYSA-N	267.332	2.934	0	50	CFAA	
Cc1cccc(CN2CCN(c3ccccn3)CC2)c1	241163	NBRMOKWQGYRWBP-UHFFFAOYSA-N	267.376	2.712	0	50	CFAA	
O=C(/C=C/c1ccccc1)Nc1ccccc1CO	443067	ATGRFILFPWHCPA-ZHACJKMWSA-N	253.301	2.831	0	50	CFAA	biogenic
COCCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1	2824040	RGYIDDIIXRQEQF-UHFFFAOYSA-N	285.771	2.650	0	50	CFAA	
CCOC(=O)c1nc(Cl)sc1Br	31772040	IAUOQHXDFFIRLP-UHFFFAOYSA-N	270.535	2.736	0	50	CFAA	in-vitro
C[C@@H](CCO)N(C)C(=O)C[C@H](C)Cc1cccc(F)c1	585090535	GTUIALOWTFCPBO-OLZOCXBDSA-N	281.371	2.624	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3ncccc3F)C[C@@H]21	1772706026	OBTDUBKKMCLJNT-TYNCELHUSA-N	264.344	2.598	0	50	CFAA	
CC(C)CNC(=O)c1cc(Cc2ccc(F)cc2)no1	11880808	KBNYVNZDHSYBNC-UHFFFAOYSA-N	276.311	2.790	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@@H](C)O1	16605657	HDHCPZMQYTZELD-HTQZYQBOSA-N	259.758	2.651	0	50	CFAA	
Cc1ccsc1CN(C)C(=O)Cc1ccccn1	19227931	RJCKXIPKSCWSFD-UHFFFAOYSA-N	260.362	2.653	0	50	CFAA	
FC1(F)CCN(c2ncccc2Br)C1	169725466	DGFIDLKMKAUELB-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
C[Si](C)(C)C1CCC(CC(=O)O)(C(=O)O)CC1	169814278	BZSZCTPBKKTMAI-UHFFFAOYSA-N	258.390	2.815	0	50	CFAA	
COc1ccc(F)c(OC[C@H]2CC3CCN2CC3)c1F	1857693044	FYFTWGDRIBYMGV-LLVKDONJSA-N	283.318	2.837	0	50	CFAA	
Cc1cc([C@@H]2CCCN2S(=O)(=O)c2ccccc2)no1	12985124	OZUSZUTUTTUJAM-AWEZNQCLSA-N	292.360	2.509	0	50	CFAA	
COC(=O)c1cc2cc(Br)ccc2[nH]1	499439	DNHVXZDHGTWAQW-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
O=C(c1ccc2nccnc2n1)N(C1CCC1)C1CCC1	329251446	YBBZDHVMKANQKX-UHFFFAOYSA-N	282.347	2.572	0	50	CFAA	
COCC1(C(=O)NC[C@H](C)c2ccc(F)cc2)CCC1	253415313	OAOLLWVPCRVFPN-LBPRGKRZSA-N	279.355	2.862	0	50	CFAA	
CC[C@@H]1CN([C@H](C)C(=O)O)CC[C@@H]1c1ccccc1	267059500	SPDSXJSANDXCLR-NFAWXSAZSA-N	261.365	2.975	0	50	CFAA	
CCOC1CC(NCCc2cnc3ccccc3c2)C1	926918859	JCPWWWRYRFBJHJ-UHFFFAOYSA-N	270.376	2.934	0	50	CFAA	
COC(=O)c1ccc(NS(=O)(=O)C2CCCCC2)cc1	10361716	OIJLTXADYFBOQS-UHFFFAOYSA-N	297.376	2.548	0	50	CFAA	
Cn1nc(Cc2cc(F)cc(C(F)(F)F)c2)cc1O	953063151	JCDTWZBXPVFGDG-UHFFFAOYSA-N	274.217	2.874	0	50	CFAA	
Cc1ncc(COC(=O)C2CC(F)C2)n1-c1ccccc1	1875277810	GYRJUNIOABWLHG-UHFFFAOYSA-N	288.322	2.972	0	50	CFAA	
O=C(C[C@H]1CCC2(CCC2)O1)Nc1ccc2n[nH]cc2c1	887951898	QWSLHOOIKJVBGU-CYBMUJFWSA-N	285.347	2.993	0	50	CFAA	
CCOc1cc(N[C@@H]2CCn3ccnc32)ccc1OC	294153164	QGPKMRSDIKFFPX-GFCCVEGCSA-N	273.336	2.847	0	50	CFAA	
Fc1ccc(CNc2cnc3ccccc3n2)nc1	357165216	DGBYQEHNCRORKQ-UHFFFAOYSA-N	254.268	2.776	0	50	CFAA	
COc1cnc(C(F)(F)F)[nH]c1=Nc1ccccc1	2049210259	FBVJUIVSINYETB-UHFFFAOYSA-N	269.226	2.670	0	50	CFAA	
CN(Cc1ccccc1)C1=NC[C@@H](c2ccccc2)N1	2325864340	MNAMSRJLVYYSOR-INIZCTEOSA-N	265.360	2.819	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1	303932	YKLMMACXLZHEFH-UHFFFAOYSA-N	289.722	2.946	0	50	CFAA	
CCNC(=O)COc1cc(C)c(Br)c(C)c1	311298	DSJYFKXMDMJUGW-UHFFFAOYSA-N	286.169	2.581	0	50	CFAA	
COC(=O)c1cc(C(=O)OC)cc(-c2ccccc2)c1	393048	GVLNGQSSXSIUGH-UHFFFAOYSA-N	270.284	2.927	0	50	CFAA	
CC[C@@H](C)NC(=O)COc1ccc(Br)cc1	462265	IAHXBNIERZQASE-SECBINFHSA-N	286.169	2.743	0	50	CFAA	
CCn1nc(NC(C)=O)c2cc3ccccc3nc21	529687	LEAGEKVBQLNICI-UHFFFAOYSA-N	254.293	2.563	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1	577380	NTLYJFLDDJOJCB-UHFFFAOYSA-N	259.758	2.515	0	50	CFAA	
COc1cc(OC)c(NC(=O)c2cc(C)on2)cc1Cl	1052198	OAXYTIJCFUNPKD-UHFFFAOYSA-N	296.710	2.906	0	50	CFAA	
COc1ccc([C@@H](CN)Cc2ccccc2)cc1OC	1301182	BMNOFJQQVWBTHV-OAHLLOKOSA-N	271.360	2.989	0	50	CFAA	
COCCCn1c(-c2ccccc2F)n[nH]c1=S	2841144	ITMZRDDKGLGOQA-UHFFFAOYSA-N	267.329	2.783	0	50	CFAA	
CCOCCCNC1CCN(CCc2ccccc2)CC1	4022706	HTBZHXMIXVIXPP-UHFFFAOYSA-N	290.451	2.710	0	50	CFAA	
CCCN1CCC(NC(=O)Nc2ccc(F)cc2F)CC1	4258264	OWOUQCWHIZRHBO-UHFFFAOYSA-N	297.349	2.961	0	50	CFAA	
OCCNc1cccc(Cl)c1Br	225618710	ANKDHHYWXNBCSG-UHFFFAOYSA-N	250.523	2.507	0	50	CFAA	
CC(C)C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl	22205113	CVYWJZQSCBOWKH-QMMMGPOBSA-N	289.634	2.843	0	50	CFAA	
O=C(Nc1ccccc1)c1c[nH]nc1-c1ccccn1	351498928	MHNJUPVVMMWMJM-UHFFFAOYSA-N	264.288	2.724	0	50	CFAA	
COc1ccccc1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2	374772	YSJAYHKJJCIQGD-NSHDSACASA-N	299.326	2.915	0	50	CFAA	
CC(C)(C)[C@H](O)[C@H](Oc1ccc(Cl)cc1)n1cncn1	495199	BAZVSMNPJJMILC-OLZOCXBDSA-N	295.770	2.916	0	50	CFAA	biogenic,in-vitro
CCN(C)c1ccccc1CN[C@H]1CCN2CCC[C@H]2C1	252510634	AZAGKHNKHOSHAZ-IRXDYDNUSA-N	287.451	2.859	0	50	CFAA	
CCc1ccc(C[C@]2(O)C[C@@H](C)N(C)C[C@@H]2C)cc1	2387469	CZHRRKKPZIBEFS-JJRVBVJISA-N	261.409	2.883	0	50	CFAA	
CCCc1nnc(SCC[C@@H]2CCCCN2C)o1	122200803	DMURPJSHKXBELN-NSHDSACASA-N	269.414	2.989	0	50	CFAA	
O=C(NCCC(F)(F)F)c1csc([C@@H]2CCCO2)n1	154242628	KZSSYMGKPHTDQW-QMMMGPOBSA-N	294.298	2.677	0	50	CFAA	
C[C@@]1(CNC(=O)c2csc(-c3ccco3)n2)CCCO1	123244454	OQVQDUIBLYLZHC-AWEZNQCLSA-N	292.360	2.702	0	50	CFAA	
CCn1nc(C(C)C)cc1C(=O)N[C@@H]1CCOC(C)(C)C1	154357847	OFTXINAAYJHFRV-GFCCVEGCSA-N	293.411	2.714	0	50	CFAA	
Cc1csc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1Cl	235328148	WJDXCOVKHNKTCD-HTRCEHHLSA-N	287.768	2.503	0	50	CFAA	
CN(CCc1noc(C2CC2)n1)c1ccc2cc[nH]c2n1	72133174	IOTCZWHDQYTRNV-UHFFFAOYSA-N	283.335	2.502	0	50	CFAA	
CCc1oc2ccccc2c1CN(C)CCC(=O)O	237088436	KZGLSMOCRZBURZ-UHFFFAOYSA-N	261.321	2.902	0	50	CFAA	
Cc1cnc(N2CCC[C@](CO)(c3ccccc3)C2)nc1C	370569452	RQLGAILXDZZWOH-SFHVURJKSA-N	297.402	2.624	0	50	CFAA	
COc1ccc(CN(C)CCCc2nccn2C)c(F)c1	215051525	YVILPVLAHDBRPW-UHFFFAOYSA-N	291.370	2.632	0	50	CFAA	
Cc1nc(CC(=O)N2CCC[C@H]2c2nccs2)cs1	72410562	FGEVIFDIDGYSDY-NSHDSACASA-N	293.417	2.814	0	50	CFAA	
COc1cc(CNc2cncc(Br)c2)ccn1	134777711	ODMYDFBNNCVWOY-UHFFFAOYSA-N	294.152	2.860	0	50	CFAA	
C[C@H](C(=O)Nc1ccc2c(c1)CCC(=O)N2)c1cccnc1	173907608	GTBLHMMZGNVVJQ-NSHDSACASA-N	295.342	2.709	0	50	CFAA	
C[C@@H](C1CC1)N(C)S(=O)(=O)c1cccc2ccncc12	913885726	HCRHETIQZFJRET-NSHDSACASA-N	290.388	2.654	0	50	CFAA	
COC[C@H]1CCC[C@H]1NC(=O)c1ccccc1SC	222225205	GCDQRSUVPLXNHM-DGCLKSJQSA-N	279.405	2.953	0	50	CFAA	
COc1ccccc1CN[C@@H]1CCOC2(CCOCC2)C1	82133852	DQFNMTJMDUTZFN-OAHLLOKOSA-N	291.391	2.513	0	50	CFAA	
CC[C@@H](NC(=O)CCCc1ccc(F)cc1)C1CC(O)C1	220106265	VAMULLVOBDFEQF-AVVWSFFYSA-N	293.382	2.814	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)c1ncoc1C1CC1	82162067	RCZWDRQKOCNGRN-CYBMUJFWSA-N	292.379	2.973	0	50	CFAA	
c1ccc(-c2cc(-c3nc([C@@H]4CCOC4)no3)no2)cc1	96138831	AWWITUTVOZYXPT-LLVKDONJSA-N	283.287	2.896	0	50	CFAA	
CC(C)n1ccnc1[C@@H]1CCCN(C(=O)c2cccnc2)C1	95388418	GLHSOXIZBXLMOW-OAHLLOKOSA-N	298.390	2.879	0	50	CFAA	
Cc1cccc(-c2cncc(C(=O)N3CCCC3)n2)c1	97436887	GQJOCQLYBPVQHD-UHFFFAOYSA-N	267.332	2.688	0	50	CFAA	
CC(C)(C)OC(=O)NCC(C)(C)C1CCNCC1	616582313	MKACRTRETQBGMX-UHFFFAOYSA-N	256.390	2.537	0	50	CFAA	
CCN(CC)CCNC(=O)Nc1ccc2scnc2c1	95507671	LPXLDXHNPSBCJG-UHFFFAOYSA-N	292.408	2.760	0	50	CFAA	
O=C(O)[C@@H]1CCN(C(=O)CCCc2ccc(Cl)cc2)C1	237947798	QPVDCXQDVRSKRP-GFCCVEGCSA-N	295.766	2.596	0	50	CFAA	
CCC(=O)N1N=C2[C@H]([C@H]1c1ccco1)[C@@H](C)N(C)C[C@H]2C	245232372	URLGZASRDBGECB-MMYVAXCBSA-N	289.379	2.515	0	50	CFAA	
CC[C@@H](CSC)NC(=O)CCc1ccccc1	181243746	TWPXRJQTDSJGKA-ZDUSSCGKSA-N	251.395	2.877	0	50	CFAA	
CC(C)n1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21	253415032	ZKQYVZNNEKTYLT-UHFFFAOYSA-N	298.346	2.963	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)c2ccc(C)n2C(F)F)[nH]1	534581121	VRUMJITYTOVCQI-SECBINFHSA-N	282.294	2.714	0	50	CFAA	
Cc1nc2ccccc2nc1CSCC(C)(C)O	288466126	TUNKIVCMDJOUBJ-UHFFFAOYSA-N	262.378	2.942	0	50	CFAA	
CC(C)C[C@H](NC(=O)CCCC(=O)O)c1cccnc1	821003936	BZVMFUJAMAFPRV-ZDUSSCGKSA-N	278.352	2.540	0	50	CFAA	
CC(C)n1cnnc1[C@H](C)NC(=O)c1ccc2c(c1)CCC2	828166585	HJSASVIEKVIKDV-LBPRGKRZSA-N	298.390	2.839	0	50	CFAA	
COc1cccc2c(=O)n(C3CCCCC3)cnc12	584895865	MAPAJRDPFDYXQA-UHFFFAOYSA-N	258.321	2.910	0	50	CFAA	
CCC1(CC)CN(Cc2ccc3cc[nH]c3n2)CCO1	670463534	YOPRIMQTNUOFTB-UHFFFAOYSA-N	273.380	2.954	0	50	CFAA	
COc1ccccc1N1CCN(Cc2ccc(O)cc2)CC1	55543645	PKZQXDLCGDIYQN-UHFFFAOYSA-N	298.386	2.723	0	50	CFAA	
CCc1nc(-c2n[nH]c(C)c2Cl)n(CC(F)(F)F)n1	952982408	LSPOYTWJPAONPG-UHFFFAOYSA-N	293.680	2.755	0	50	CFAA	
Cc1oc2ncnc(NC(=O)[C@H]3C[C@H]3C3CC3)c2c1C	170024187	URIVPZQYQMBGAX-QWRGUYRKSA-N	271.320	2.824	0	50	CFAA	
C[C@H](NC(=O)C(=O)N(C)Cc1ccccc1)c1ccccc1	170342611	JMQXZOWSLRIZSC-AWEZNQCLSA-N	296.370	2.522	0	50	CFAA	
Cc1cccc2c(N3CCOC(C)(C)[C@@H]3C)ncnc12	170673605	FBSDTSLNDJPEJM-LBPRGKRZSA-N	271.364	2.942	0	50	CFAA	
Cc1cc(NCc2nccn2-c2ccccc2)nc(C)n1	193537217	ZRUOWVKCFFVNOH-UHFFFAOYSA-N	279.347	2.891	0	50	CFAA	
COc1cc(CNC(=O)Nc2c(C)cccc2C)on1	583650741	ABZGZCQOEAXVAV-UHFFFAOYSA-N	275.308	2.622	0	50	CFAA	
Oc1ccc2c(c1)CCN(Cc1cccc3c1OCO3)CC2	678221454	HXBHZOZNCRPEDY-UHFFFAOYSA-N	297.354	2.722	0	50	CFAA	
N[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)C1	195113097	SHFYOWBBPHFLEB-ZDUSSCGKSA-N	288.322	2.649	0	50	CFAA	
Cc1cnn(Cc2ccccc2C(F)(F)F)c(=O)c1	195433959	YWUKHGNFLNECLR-UHFFFAOYSA-N	268.238	2.619	0	50	CFAA	
NC1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1	38540551	MRPJBKSNZXBKSF-UHFFFAOYSA-N	274.364	2.527	0	50	CFAA	in-vitro
CCOc1cc(Oc2ccc3c[nH]nc3c2)nc(C)n1	1651600468	XFDPEHULIKJHMX-UHFFFAOYSA-N	270.292	2.852	0	50	CFAA	
COc1ccc(/C=C/C2=NO[C@](O)(C(F)(F)F)C2)cc1	187735	WTOBBTGHSXTNDB-PWFBRDGFSA-N	287.237	2.736	0	50	CFAA	
COc1ccc(CN2Cc3nc(Cl)ccc3C2=O)cc1	220083237	VRKYIOICHNNDBW-UHFFFAOYSA-N	288.734	2.900	0	50	CFAA	in-vitro
Cc1cccc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1	5010338	SOPUQXHVHBWMLN-SJORKVTESA-N	294.398	2.776	0	50	CFAA	
CC(C)(C)CN[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1	12595831	SBPBOSHTHVPFSR-AWEZNQCLSA-N	278.371	2.562	0	50	CFAA	
C[C@H](NC(=O)c1c[nH]c(=N)s1)c1ccc2[nH]ccc2c1	1857683683	LWFAWKNPSYXSSQ-QMMMGPOBSA-N	286.360	2.528	0	50	CFAA	
COc1cc(NC(C)=O)ccc1NC(=O)c1cccs1	860392	GWBVALZGXBBZQW-UHFFFAOYSA-N	290.344	2.967	0	50	CFAA	
Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)O)cc2oc1=O	4540378	UVRGNUAFJDCMAJ-QMMMGPOBSA-N	296.706	2.915	0	50	CFAA	in-vitro
Cc1ocnc1C(=O)N1CC[C@]2(CCc3ccccc3O2)C1	334145409	YFSGBECAVDDWJD-QGZVFWFLSA-N	298.342	2.593	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CC[C@H](C)[C@H]1C	245788121	NEWFHIREERAWPC-OPQQBVKSSA-N	263.385	2.777	0	50	CFAA	
Cc1ccoc1C(=O)N1CCN[C@@H](c2cccc(F)c2)C1	252497005	PXIAZDQBQAZGFE-CQSZACIVSA-N	288.322	2.514	0	50	CFAA	
C[C@H](Oc1ccc(CN2CCCC2(C)C)cc1)C(=O)O	833538956	DZZSCCIUMBALRZ-LBPRGKRZSA-N	277.364	2.913	0	50	CFAA	
c1ccc2c(c1)OC[C@H]2NCc1cnc(C2CC2)o1	834904872	SJUXFQZYRWSCAU-CYBMUJFWSA-N	256.305	2.775	0	50	CFAA	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc(C2CCC2)no1	952883716	XBRVKDWQLDSEAW-SNVBAGLBSA-N	295.408	2.957	0	50	CFAA	
C[C@H](Oc1cnc2ccccc2c1)C(=O)N1C[C@H]2CC[C@H]2C1	1875271813	DBAXCTVRBMIKFT-AEGPPILISA-N	296.370	2.871	0	50	CFAA	
CC(C)C[N@@]1C[C@@H]1COc1cccc(Oc2cnccn2)c1	1875381551	YLROINXXGAPJDG-VLIAUNLRSA-N	299.374	2.988	0	50	CFAA	
O=C([C@@H]1CCCc2n[nH]cc21)N1CC[C@@H]2CCC[C@H]2CC1	1875330334	OEWVVRTUUVYBLW-MELADBBJSA-N	287.407	2.868	0	50	CFAA	
FC(F)(F)c1n[nH]cc1CNC[C@H]1OCc2ccccc21	1875319073	PNSLKEGAZFXOCT-GFCCVEGCSA-N	297.280	2.790	0	50	CFAA	
C=CC(=O)N(Cc1cn(C)nc1C)[C@H](C)C1CCCC1	1875388622	IUQOCEMUYJYEHT-CYBMUJFWSA-N	275.396	2.822	0	50	CFAA	
C[C@H](NCCC1CCN(C)CC1)c1cccc2c1OCO2	888098292	FPAVLANJIOMSLN-ZDUSSCGKSA-N	290.407	2.798	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)NC2CCCC2)c1	20727037	KMABMBSJSGYXQF-UHFFFAOYSA-N	272.348	2.709	0	50	CFAA	
COC(=O)c1nc(N2CCCCCC2)c2sccc2n1	2325802223	QWKDAYFTJQOLSU-UHFFFAOYSA-N	291.376	2.858	0	50	CFAA	
CCc1ccc(-c2ncn(-c3ccccn3)n2)cc1	2325818329	ZZFAWLHWGLWCIO-UHFFFAOYSA-N	250.305	2.892	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	263902	GIYPLWXJHOUMIY-UHFFFAOYSA-N	273.785	2.823	0	50	CFAA	
Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1CCC(=O)O	399906	MZMNPNUCPTYRFH-UHFFFAOYSA-N	267.325	2.604	0	50	CFAA	
CCc1cc(=O)oc2cc(C)cc(OCC(C)=O)c12	525780	KQNCVNIFIPRSBQ-UHFFFAOYSA-N	260.289	2.632	0	50	CFAA	
Cc1nc(NC(=O)C(C)C)ccc1Br	2890639	SQPPDAUJHDZXOE-UHFFFAOYSA-N	257.131	2.747	0	50	CFAA	
COc1ccc(CCNC=O)cc1OCc1ccccc1	3122027	NTJFXBPUMLVOAE-UHFFFAOYSA-N	285.343	2.563	0	50	CFAA	
COc1cc(F)cc(-c2cc(OC)c(C)[nH]c2=N)c1	2356169178	WBZNZHPVQVMZGZ-UHFFFAOYSA-N	262.284	2.626	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2cccs2)cc1C	3351676	IPUFNQXJHSAQAZ-UHFFFAOYSA-N	281.402	2.843	0	50	CFAA	
C[C@H](CN1CCCCC1)OC(=O)/C=C/c1ccco1	4723171	GVNDKMWDRWOECD-SBDDDAINSA-N	263.337	2.710	0	50	CFAA	
CN1C(=O)/C(=C/c2cccc3ccccc23)N(C)C1=S	4903553	UQTBNTFBGYGMDI-UVTDQMKNSA-N	282.368	2.869	0	50	CFAA	
COc1ccc(C)cc1NC(=O)Nc1ccccc1C(N)=O	6699364	JDADSYVZVJWOMS-UHFFFAOYSA-N	299.330	2.747	0	50	CFAA	
CCc1ccc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)s1	6725925	BYEAHTVDWWLKIM-UHFFFAOYSA-N	299.359	2.743	0	50	CFAA	
CC(C)(C)c1cc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)no1	6731286	NEDYCXBBXAJTBT-ZJUUUORDSA-N	292.335	2.578	0	50	CFAA	
CC(C)NC1CCN(c2ccnc(C(C)C)n2)CC1	110509603	XBIDAMFUTHLHHR-UHFFFAOYSA-N	262.401	2.567	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1C	9140062	RUHBFBGJPDSJFU-UHFFFAOYSA-N	285.299	2.985	0	50	CFAA	
CCc1cccc2c(C(=O)C(=O)NCc3ccco3)c[nH]c12	9227458	DEGDSEDPRVKGLI-UHFFFAOYSA-N	296.326	2.822	0	50	CFAA	
CCc1cc(CN(C)c2nc(C)ncc2CC)on1	65397000	KNSFOWUDNJOHOP-UHFFFAOYSA-N	260.341	2.534	0	50	CFAA	
CCOC(=O)c1cccnc1-c1ccc(OC)cc1OC	67677758	WTISGTDVUOFWBQ-UHFFFAOYSA-N	287.315	2.943	0	50	CFAA	
C[C@@H]1CCNCC[C@@H]1CNC(=O)OCc1ccccc1	110916037	NMZLKIGYIWOAFQ-UKRRQHHQSA-N	276.380	2.549	0	50	CFAA	
C[C@H]1CCCCN1CCN(C)C1CCSCC1	65529264	ICMMGBKFYNBOGC-ZDUSSCGKSA-N	256.459	2.688	0	50	CFAA	
Cc1cc(C(=O)NC2CC2)c2cnn(C3CCCC3)c2n1	61717824	CYNVEZHKBGTXDT-UHFFFAOYSA-N	284.363	2.747	0	50	CFAA	
C[C@@H](CS(C)(=O)=O)N[C@H](C)c1cc2cccc(F)c2o1	353363558	MLCYZSDMZWIDOR-VHSXEESVSA-N	299.367	2.656	0	50	CFAA	
Cc1ccc([C@@H](NC[C@]2(O)CCOC2)c2ccccc2)cc1	252527745	DGDNJHLXHJNCQS-RBUKOAKNSA-N	297.398	2.825	0	50	CFAA	
COc1ccc(-c2nc(C)nc3c2CCC3)c(OC)c1	216342461	ROYUGKVTGAXYLX-UHFFFAOYSA-N	270.332	2.958	0	50	CFAA	
FC(F)(F)c1ccc(N[C@H]2CCc3c[nH]nc3C2)nc1	328588615	KPLASLKNHGKAFE-JTQLQIEISA-N	282.269	2.793	0	50	CFAA	
CCOC(=O)c1nc(Cl)ccc1Br	38537135	UWVRCYTYBWYKNZ-UHFFFAOYSA-N	264.506	2.674	0	50	CFAA	in-vitro
CSc1ccccc1C(=O)N(C)[C@@H]1CCCC[C@H]1O	13632472	PVUKYQGCYJJDLM-CHWSQXEVSA-N	279.405	2.784	0	50	CFAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)Cc1cccnc1	219399414	ZIKFVNXQPNBCFX-CQSZACIVSA-N	285.347	2.593	0	50	CFAA	
c1coc(-c2ncc(-c3nccn3[C@@H]3CCCOC3)cn2)c1	72432249	HBQCJNSGPIFIFY-CYBMUJFWSA-N	296.330	2.952	0	50	CFAA	
c1cc(-c2n[nH]c(=N[C@@H]3CC[C@H]4CCC[C@H]4C3)s2)no1	329417986	ZOHOPHUAXZFGCG-OUAUKWLOSA-N	290.392	2.996	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@H](O)COC2CCCCC2)C1	35360296	KDIJQKVDTOMHMR-KFWWJZLASA-N	269.429	2.675	0	50	CFAA	
N[C@H]1CCCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1	158402261	VLSGHWYVEXNSLY-YBJDMEARSA-N	298.308	2.668	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@H]2c2cccnc2)n1	368339749	LWPKHVUMGYIWJQ-AWEZNQCLSA-N	254.337	2.830	0	50	CFAA	
CC[C@H](Cc1ccccc1)NC(=O)NCC(F)F	174675645	JLPRSAHJNZDSER-LLVKDONJSA-N	256.296	2.572	0	50	CFAA	
COC[C@@H](C)NC(=O)c1ccc(-c2cccc(CO)c2)cc1	426667362	CHMVWKSCCMQCTG-CYBMUJFWSA-N	299.370	2.611	0	50	CFAA	
CC1(C)CN(Cc2ccnc(N)c2)Cc2ccccc2O1	288788229	JVKHVDQFBCURBZ-UHFFFAOYSA-N	283.375	2.837	0	50	CFAA	
CSc1ccc(C(=O)N2CCCC[C@H](N(C)C)C2)cc1	82109684	LKRKMFNMEYLOIQ-AWEZNQCLSA-N	292.448	2.965	0	50	CFAA	
Cc1c[nH]nc1CN[C@@H]1c2ccccc2CC12CCOCC2	289984204	ZYJFYQFLJDJVTL-QGZVFWFLSA-N	297.402	2.902	0	50	CFAA	
c1ccc(CCCNc2nccc(-c3cccnc3)n2)nc1	96180377	ISOPXSGCXXMTCW-UHFFFAOYSA-N	291.358	2.978	0	50	CFAA	
Cc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)n(C)n1	426552423	YRGRIMILFJEIJV-GFCCVEGCSA-N	270.380	2.947	0	50	CFAA	
Cc1sc(I)c(C(=O)O)c1C	95836350	ZJTSQLIZQRJASW-UHFFFAOYSA-N	282.102	2.668	0	50	CFAA	
CC[C@H](NC(=O)CC1CCN(CC)CC1)c1nccs1	95517098	CKGHQQXWIYVNCE-ZDUSSCGKSA-N	295.452	2.832	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccccc1C(N)=O)C2	95530907	RYCJADKEDPRPHW-GFCCVEGCSA-N	297.354	2.588	0	50	CFAA	
CCN1CCC(CC(=O)N[C@@H](C)c2ccc(C)nc2)CC1	95386832	PJYFRRNDIFJHLG-AWEZNQCLSA-N	289.423	2.689	0	50	CFAA	
c1coc(-c2ccc(CN3C[C@@H]4CCN[C@@H]4C3)cc2)c1	97570820	ONQNTCASKDYLDP-JKSUJKDBSA-N	268.360	2.740	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)c1cc(C(C)C)nn1C	97334206	LPYHZZNTSNRMTC-UHFFFAOYSA-N	277.290	2.568	0	50	CFAA	
Clc1ccsc1-c1nc([C@@H]2CCOC2)no1	96152370	IPAYJVQXPDVHFV-ZCFIWIBFSA-N	256.714	2.955	0	50	CFAA	
CCOc1cc(N2CC(C)(C)[C@@H]2c2ccncc2)ncn1	292671163	HXPGMACEKQTKOH-HNNXBMFYSA-N	284.363	2.858	0	50	CFAA	
Cc1ccnc(NC[C@@H]2CCN(c3ccc(F)cc3)C2)n1	95390666	YWXHZOAGDBUJNX-ZDUSSCGKSA-N	286.354	2.863	0	50	CFAA	
CCc1c(C(=O)N2CC(C)(C)[C@@](C)(O)C2)csc1C	91876784	PQIBWKCLMGNLKV-HNNXBMFYSA-N	281.421	2.852	0	50	CFAA	
O=C(NC[C@@H]1C[C@H](F)CN1)Nc1ccc2ccccc2c1	97294721	SSNWLNRPAWTDTB-ZFWWWQNUSA-N	287.338	2.661	0	50	CFAA	
CCc1cc(C(=O)N2CCC[C@H]2c2ccco2)cc(=O)[nH]1	97307585	VCWQIXKXHCOPBW-ZDUSSCGKSA-N	286.331	2.508	0	50	CFAA	
Cc1nc(CC(=O)N2C[C@H]3CC=CC[C@H]3C2)c(C)s1	244673803	HVXROKUUEMBDMU-BETUJISGSA-N	276.405	2.727	0	50	CFAA	
COc1ccc(C(=O)O)nc1-c1ccc(CN(C)C)cc1	534658906	XWYPNPZKDYDGRJ-UHFFFAOYSA-N	286.331	2.517	0	50	CFAA	
CC[C@H]1CCCC[C@@H]1OCC(=O)Nc1nocc1C	184745778	UDJAPGJHBOWFRD-RYUDHWBXSA-N	266.341	2.907	0	50	CFAA	
CC1(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)COC1	360052071	HURVDXGFGQZBKT-CQSZACIVSA-N	273.376	2.675	0	50	CFAA	
CC(C)c1cc(C(=O)NCCSc2nc[nH]n2)cs1	828207937	SPMVCEKBUHTUQM-UHFFFAOYSA-N	296.421	2.512	0	50	CFAA	
CCc1csc(CNC(=O)c2ccncc2Cl)n1	823541896	AIZLPKCHZHNMFC-UHFFFAOYSA-N	281.768	2.684	0	50	CFAA	
CC(C)Cc1onc(-c2cncs2)c1C(=O)O	675058286	ZSUZCYGKVPOUFQ-UHFFFAOYSA-N	252.295	2.695	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1C[C@H]1c1cccc(F)c1	685945219	RNKVTFPFQYURIT-IDTSFGKNSA-N	277.339	2.565	0	50	CFAA	
CO[C@H]1COCC[C@@H]1Nc1ccnc2c(F)cc(F)cc12	1565527496	IGSYYOCYAOVAJV-KBPBESRZSA-N	294.301	2.729	0	50	CFAA	
Cc1cc2c(=O)n(Cc3ncc(C4CC4)o3)cnc2cc1F	272913135	GXGWFBAMQWYIMU-UHFFFAOYSA-N	299.305	2.758	0	50	CFAA	
Cc1cc(=O)[nH]c2c(C)c(Br)ccc12	95919758	SGZDTRWYFQYXKH-UHFFFAOYSA-N	252.111	2.907	0	50	CFAA	in-vitro
CCN1C(=O)CCc2cc(N[C@H](C)c3nccn3C)ccc21	170079252	BGFWENVDOLLQMG-GFCCVEGCSA-N	298.390	2.892	0	50	CFAA	
CCN(CC)C(=O)[C@H](C)N1CCC(c2ccncc2)CC1	170613607	BGGPPKQGBALTQO-AWEZNQCLSA-N	289.423	2.518	0	50	CFAA	
CC(C)[C@H]1CCCN(C(=O)CCc2c[nH]cn2)CC1	189389230	BWQRHACSCBXOKG-ZDUSSCGKSA-N	263.385	2.627	0	50	CFAA	
CSCc1cccc(CNC(=O)C[C@H]2CCCO2)c1	189480854	AOFANQLPRTZUHH-CQSZACIVSA-N	279.405	2.735	0	50	CFAA	
Cc1ccccc1CN1CCN(C(=O)[C@H](F)C(C)C)CC1	784298658	MRAXILNGQAPKCG-MRXNPFEDSA-N	292.398	2.633	0	50	CFAA	
O=C(Nc1cccnc1)c1ccc(-c2ccncc2)o1	1506412623	ZSOHEIDLELLMPX-UHFFFAOYSA-N	265.272	2.989	0	50	CFAA	
CC[C@H](Nc1ncccc1C(=O)NC)c1ncccc1C	1529197118	KYIPOXLFKLDWOS-ZDUSSCGKSA-N	284.363	2.708	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)c2ccc(Cl)c(O)c2)[nH]1	1857686650	AVZVHFFVOQTZFZ-MRVPVSSYSA-N	279.727	2.568	0	50	CFAA	
Cc1nc(NC(=O)c2cc(C(C)C)on2)nn1C(C)C	1875244006	ICHGVURVZSKEOD-UHFFFAOYSA-N	277.328	2.531	0	50	CFAA	
CC(C)c1cc(N(C)Cc2n[nH]c3c2CCCC3)ncn1	1704306551	OMDXGDVYGDMUTE-UHFFFAOYSA-N	285.395	2.838	0	50	CFAA	
CCCc1nc(C)c(CN2CCCC[C@H]2CCN)o1	641799611	QXXYZAIPMAEYHQ-ZDUSSCGKSA-N	265.401	2.639	0	50	CFAA	
FC(F)(F)Cn1ccc(=NCc2ccc(Cl)cn2)[nH]1	582301808	WLWBZFLDIQZQPD-UHFFFAOYSA-N	290.676	2.528	0	50	CFAA	
CCCc1c(C(=O)NC(C)C)nnn1-c1ccc(C)cc1	12274632	OCRKTAODIHWPIV-UHFFFAOYSA-N	286.379	2.666	0	50	CFAA	
COC(=O)c1c[nH]c2cc(Br)ccc12	13379654	SKZJYJMYLUQJPG-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	
CC1(C)CC(=O)c2c(nc3ccccc3c2NCCO)C1	18149280	KIXVWBIPDCIUAK-UHFFFAOYSA-N	284.359	2.794	0	50	CFAA	
COc1ccccc1/C=C/CN1C[C@@H](C)O[C@H](C)C1	19633174	WKQVWNKIOLJFHO-RTIZMKJZSA-N	261.365	2.818	0	50	CFAA	
CC(=O)c1cc(C(=O)N(C)C[C@@H]2CCCCN2C)cs1	19789587	ADVHVSBIUUCWIU-ZDUSSCGKSA-N	294.420	2.507	0	50	CFAA	
Cc1ccc(S[C@H](C)CN(C)Cc2nncn2C)cc1	19791123	FNKNKEJMGZCGII-CYBMUJFWSA-N	290.436	2.736	0	50	CFAA	
FC1(F)CCN(c2cccc(Br)n2)C1	169725497	JGSSUPOCBIKKFM-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
CCN(CC)Cc1cc(/C=C/C(=O)O)ccc1OC	6274577	YELNHZBKGVHJGV-VQHVLOKHSA-N	263.337	2.635	0	50	CFAA	
C[C@@H]1CCO[C@@H]1C(=O)N(Cc1ccccn1)C(C)(C)C	225575309	QKHAYYZMFDZRNL-OCCSQVGLSA-N	276.380	2.634	0	50	CFAA	
CCS(=O)(=O)CCN[C@@H]1C[C@@H](c2ccccc2)C1(C)C	123151827	YRGPDYJRLDAQHO-LSDHHAIUSA-N	295.448	2.593	0	50	CFAA	
Cc1cccc(C)c1OC1CCN([C@H](C)C(=O)O)CC1	237411557	VNKMFFVLUJBTGQ-CYBMUJFWSA-N	277.364	2.620	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cc2ccccc2n1CC1CC1	252503982	VHPWOFGCMDAROO-OAHLLOKOSA-N	298.386	2.960	0	50	CFAA	
CCn1c(NCc2cnn(C)c2C)nc2ccccc21	158883290	FHQULXSCXKCLPU-UHFFFAOYSA-N	269.352	2.710	0	50	CFAA	
CC(C)Oc1ccc([C@@H](C)NC(=O)c2cocn2)cc1	264318423	WYVAMAHIFBRZKB-LLVKDONJSA-N	274.320	2.953	0	50	CFAA	
CCn1ncc(CN[C@@H](c2ccccc2C)C2CC2)n1	838953052	NHEPIXAZGTWKNZ-MRXNPFEDSA-N	270.380	2.847	0	50	CFAA	
CC(C)(C)c1ccc2[nH]c(C(=O)N[C@@H]3[C@H]4COC[C@H]43)cc2c1	935761723	VRUWAKBCPCJNAS-VIKVFOODSA-N	298.386	2.840	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)CCC12CCC2	1857779364	JRMYDXVUHUBHIX-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
Cc1ccc(CCCN2CCCC[C@@H]2[C@H](C)CO)cn1	952883569	NPTKVOPBYQPASJ-RHSMWYFYSA-N	276.424	2.806	0	50	CFAA	
COCc1cc(CN[C@@H](C)c2cnco2)ccc1F	1875275702	XDHPXMDXNYZSDT-JTQLQIEISA-N	264.300	2.811	0	50	CFAA	
CC(C)(C)[C@H](NC(=O)C[C@@H]1CCC(=O)C1)C(F)(F)F	1776005234	BXMLHBMNYRLRCX-KCJUWKMLSA-N	279.302	2.839	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2ccns2)cnn1C(C)C	898617766	JIRWFHQXFHTAQI-UHFFFAOYSA-N	278.381	2.501	0	50	CFAA	
CCOc1cccc(CNS(=O)(=O)c2ccccc2)c1	20107408	LKYUGLQNQNGCHW-UHFFFAOYSA-N	291.372	2.564	0	50	CFAA	
CSCC[C@@H](C)NC[C@H](O)COc1ccc(C)cc1C	20539303	NCEUVMQXCDDGQA-CABCVRRESA-N	297.464	2.774	0	50	CFAA	
Cc1cccc(NC=C2C(=O)Nc3ccccc32)n1	2049298456	FYSJUPQKISWVRJ-UHFFFAOYSA-N	251.289	2.795	0	50	CFAA	
CC[C@@H]1Cn2cc(-c3c[nH]c4nccc-4c3)cc2C(=O)N1	2325792054	YSGFDPBAYSQUKY-CYBMUJFWSA-N	280.331	2.505	0	50	CFAA	
Cc1cccnc1[C@H](C)NC1=NC[C@@H]2CC[C@@H](C)CN12	2325864142	HRCWWEZIKPPCEY-XBFCOCLRSA-N	272.396	2.511	0	50	CFAA	
NC(=O)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21	188850	UJQIICYQJSLJPC-LLVKDONJSA-N	263.728	2.867	0	50	CFAA	
Cc1ccc(NC(=O)c2cnn3cccnc23)cc1C	211042	MVBZRRMNSJGECE-UHFFFAOYSA-N	266.304	2.598	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	397906	VHDUCGDGGIOQHQ-NEPJUHHUSA-N	261.321	2.825	0	50	CFAA	
COc1cc(SC)ccc1C(=O)NCC(C)C	456531	HOHUJTAKSVHYHL-UHFFFAOYSA-N	253.367	2.803	0	50	CFAA	
O=S(=O)(NCc1ccccc1Cl)c1cccs1	611047	SMFJHUKPNWUPPA-UHFFFAOYSA-N	287.793	2.880	0	50	CFAA	
CCCC(=O)Nc1ccccc1C(=O)N1CCCC1	1926458	IHODXVHBJUVMID-UHFFFAOYSA-N	260.337	2.661	0	50	CFAA	
Nc1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)O)c1	2165023	RKDHXZMTISFUQP-UHFFFAOYSA-N	299.735	2.961	0	50	CFAA	
CO[C@H](C)Cn1ccnc1-c1ccc(-c2cnn(C)c2)cc1	2356144306	QZUGYSKQZCUBHD-CYBMUJFWSA-N	296.374	2.986	0	50	CFAA	
Cc1nn2cccnc2c1-c1ccc2c(cnn2C)c1	2356152641	SWKZVCPDLBQOMI-UHFFFAOYSA-N	263.304	2.591	0	50	CFAA	
C[C@@H]1C(=O)N(Cc2ccccc2)Cc2nnc(C3CCC3)n21	2356155242	CYDXFTXXYNXRQU-GFCCVEGCSA-N	296.374	2.649	0	50	CFAA	
Cc1ccc(CNC(=O)C(=O)Nc2cc(C)ccc2C)cc1	2966499	GRVVCXDMCPBNEW-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
COc1cccc(C=O)c1OCC(=O)Nc1ccccc1C	3613143	HLSKJDHAUGMDNA-UHFFFAOYSA-N	299.326	2.834	0	50	CFAA	
O=C(NCc1ccco1)c1cc(-c2ccc(O)cc2)on1	3907732	IMUQXKPVEKGZET-UHFFFAOYSA-N	284.271	2.570	0	50	CFAA	
Cc1cccc2c1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2	4262438	GDRKCTWPIYFOTA-ZDUSSCGKSA-N	291.347	2.741	0	50	CFAA	
Cc1ccccc1[C@H]1N=C(N)Nc2nc3ccccc3n21	4705395	UWJMWQSMLMAMEF-AWEZNQCLSA-N	277.331	2.632	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1ccc(C(=O)O)cc1	4825604	DMPFGXYHTKZYMW-UHFFFAOYSA-N	289.262	2.541	0	50	CFAA	
Cc1ccc(N2CCN(Cc3ccco3)CC2)cc1	6667499	CNEBYRMVSWQBPA-UHFFFAOYSA-N	256.349	2.910	0	50	CFAA	
CC[C@@H](C)Oc1ccc(NC(=O)CCC(=O)O)cc1	9207555	DLDPRHOJLBRDKE-SNVBAGLBSA-N	265.309	2.667	0	50	CFAA	
Cc1ccccc1-c1nc(CN2CCOCC2)c(C)o1	20235438	MCIUSWMPXGYTOZ-UHFFFAOYSA-N	272.348	2.791	0	50	CFAA	
COc1ccc(-n2ccnc2-c2nccn2C)c(C)c1	67880160	NNISXCJSSZJXAN-UHFFFAOYSA-N	268.320	2.590	0	50	CFAA	
CC(C)=Cc1c(-c2ccccc2)ncn1C[C@H]1CNCCO1	65387147	PZIFHBDGWGMLDM-MRXNPFEDSA-N	297.402	2.962	0	50	CFAA	
CCn1ncc(-c2nnc3n(CC)c4ccccc4n23)c1C	32578139	POMXBMDIJBXYJK-UHFFFAOYSA-N	294.362	2.896	0	50	CFAA	
CCn1cc(CNC(=O)Nc2cccc(C)c2)c(C)n1	2764818	RRXGAFLPDGDPLU-UHFFFAOYSA-N	272.352	2.842	0	50	CFAA	
CC(C)c1nccn1[C@H](C)C(=O)N1C[C@H]2CC=CC[C@H]2C1	71750755	LOBFTDTUTHSAIP-KFWWJZLASA-N	287.407	2.992	0	50	CFAA	
CCCC[C@@H](CO)N[C@@H](C)Cc1ccccc1F	32582050	XPHCFNKAXSXPKD-JSGCOSHPSA-N	253.361	2.897	0	50	CFAA	
CCN1CC[C@@H](CN(C)Cc2cccc3[nH]ccc23)C1	215890384	LCRZPNVKXOTKBC-AWEZNQCLSA-N	271.408	2.942	0	50	CFAA	
CN[C@H](C)Cc1noc(COc2ccc3ccccc3c2)n1	261703862	IIRZTAHKRMPNMK-GFCCVEGCSA-N	297.358	2.952	0	50	CFAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1)[C@@H]1CCOC1	339354810	JOZNWZXMXCYGNC-BYNSBNAKSA-N	265.397	2.840	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)CC)cc1Cl	71376434	WPSPCUGXCGAQPN-UHFFFAOYSA-N	255.701	2.865	0	50	CFAA	
C[C@H]1CN(C)c2ccccc2CN1C(=O)Cc1ccoc1	128708326	XJDNTBADQZYFII-ZDUSSCGKSA-N	284.359	2.689	0	50	CFAA	
COCc1noc([C@H](C)N2CCc3cc(C)c(C)cc32)n1	241809969	SCAKGLGOBBARHW-LBPRGKRZSA-N	287.363	2.957	0	50	CFAA	
Cc1csc(N2CC[C@@H](n3nc(C)cc3C)C2)n1	77457188	JZVNXWAXIQNELW-GFCCVEGCSA-N	262.382	2.716	0	50	CFAA	
CCCCOC(=O)CCC(=O)CCC(=O)OCCCC	71772512	MBWFSTYYVKKLMK-UHFFFAOYSA-N	286.368	2.803	0	50	CFAA	
C[C@@H](CCCc1cccnc1)N[C@@H](C)Cn1cccn1	453142035	DNOTTYARBDZSSF-GJZGRUSLSA-N	272.396	2.668	0	50	CFAA	
C[C@H](C(=O)N(C)Cc1ccco1)n1cnc2ccccc21	46672267	IGFFUEHDJLVOOC-GFCCVEGCSA-N	283.331	2.849	0	50	CFAA	
Cc1cccc2nc(CCN(C)C(=O)[C@H]3CC3(C)C)[nH]c12	426525818	FVMKBWWIZRPLOD-GFCCVEGCSA-N	285.391	2.918	0	50	CFAA	
Cc1c[nH]nc1CNc1cccc(N2CCOC2=O)c1C	289547481	PWRVXIWSFNJMSI-UHFFFAOYSA-N	286.335	2.595	0	50	CFAA	
O=C(c1cccnc1-c1cccc(O)c1)N1CCCC1	97301406	OFJJXINSSZCRBX-UHFFFAOYSA-N	268.316	2.690	0	50	CFAA	
CN(C)c1nccnc1-c1ccc2c(c1)OC(F)(F)O2	97819473	QTYPMIVPMAKENH-UHFFFAOYSA-N	279.246	2.531	0	50	CFAA	
CCNc1ccnc(-c2ccc(CN(C)C)cc2)n1	97437027	KAILSYYQWGNMEK-UHFFFAOYSA-N	256.353	2.637	0	50	CFAA	
C[C@@H]1CCN(CCCS(C)(=O)=O)[C@H]1c1cccc(F)c1	239672829	BVNNASCLUFZTHB-IUODEOHRSA-N	299.411	2.643	0	50	CFAA	
Fc1cccc(Cl)c1CN1C[C@H]2CC[C@@H](C1)NC2	97797369	RXQGTLQHAZMZKR-QWRGUYRKSA-N	268.763	2.663	0	50	CFAA	
CN(C)c1ccnc(-c2cc3ccccc3n2C)n1	97675391	LICAFPVAPHWURJ-UHFFFAOYSA-N	252.321	2.701	0	50	CFAA	
CCc1c(C)nc(N)nc1N(C)Cc1ccsc1	91877250	WCNUCFKEKJOOQM-UHFFFAOYSA-N	262.382	2.628	0	50	CFAA	
CCCC[C@H](c1cccnc1)n1cc(-c2nccn2C)nn1	91694372	RVADTGDKDKHUED-OAHLLOKOSA-N	296.378	2.853	0	50	CFAA	
CCC[C@]1(CO)CCN(C(=O)c2oc(C(C)C)nc2C)C1	293643170	JURSUAWAXHBESH-INIZCTEOSA-N	294.395	2.731	0	50	CFAA	
CCOC(=O)[C@]1(N2CCCCC2)CCC[C@@H](C)C1	96026499	VEMHIJAWDWPELQ-HIFRSBDPSA-N	253.386	2.984	0	50	CFAA	
Cc1occc1C(=O)O[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	247991186	AVDMCFVUNDWCGU-IJLUTSLNSA-N	250.294	2.558	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1	245312092	SFJZRUYTRFOVCF-FQOPFDEGSA-N	257.333	2.926	0	50	CFAA	
c1cc(CNc2nnc([C@@H]3CCCO3)o2)cs1	181970137	BNGQYIHEAJMDPL-VIFPVBQESA-N	251.311	2.595	0	50	CFAA	
Cc1cc(C)cc([C@H](O)CNCc2ncc(C)s2)c1	296633300	BXYAZTPQBQBZPJ-CQSZACIVSA-N	276.405	2.892	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)N(CC2CC(F)(F)C2)CCN1	297051494	IKBOGDOBYRDVBH-AWEZNQCLSA-N	294.345	2.595	0	50	CFAA	
O=C(O)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)C1	299744387	SEWDDZYIVTWGRH-MRXNPFEDSA-N	295.338	2.900	0	50	CFAA	
CCc1nn(C)cc1C(=O)NCc1ccc(Cl)c(C)c1	183830753	KPERWYOGVISRFX-UHFFFAOYSA-N	291.782	2.874	0	50	CFAA	
Cc1cc(C(=O)NNc2c(F)cccc2Cl)no1	184677690	RMDFKYXTRKGROX-UHFFFAOYSA-N	269.663	2.532	0	50	CFAA	
O[C@H]1CC[C@H](CN2CCC(CCn3cccn3)CC2)CC1	828865463	RACYQOVBSMOWBH-QAQDUYKDSA-N	291.439	2.536	0	50	CFAA	
COc1ncc(CN2CCCC[C@H]2c2ccccn2)cn1	824851751	CJQURQIJQTUKFR-HNNXBMFYSA-N	284.363	2.607	0	50	CFAA	
CCCCn1nc(C)nc1Cc1cccc(OC)c1	584884934	VQSXBUKAFJWOOS-UHFFFAOYSA-N	259.353	2.986	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)c3cc(Cl)cnc3O)C[C@H]2C1	1074517157	GTDQHMYTBUMWNR-WDEREUQCSA-N	292.766	2.869	0	50	CFAA	
CC[C@H](NC(=O)c1cncc(Cl)c1)c1ncc(C)[nH]1	670452185	INFQQJJFHMJEPT-NSHDSACASA-N	278.743	2.648	0	50	CFAA	
CCc1ncoc1C(=O)N(CC)c1cccnc1C	1340722039	BINHLVHQOYINLH-UHFFFAOYSA-N	259.309	2.607	0	50	CFAA	
COc1cccc(C)c1C(=O)NCc1ccc(C(=O)O)cc1	952986703	FDJAHYDFSQHBKB-UHFFFAOYSA-N	299.326	2.632	0	50	CFAA	
CC(C)n1nccc1C(=O)NCCOC1CCCCC1	268759820	GPZIMKBSEWYRNM-UHFFFAOYSA-N	279.384	2.543	0	50	CFAA	
O=C(NCCc1ccsc1)c1ncoc1C(F)(F)F	408523145	PIPYOWNGRFWJPU-UHFFFAOYSA-N	290.266	2.727	0	50	CFAA	
Cc1cc(NC[C@H](c2ccccc2)N2CCOCC2)ccn1	170597216	VAYZOPLRLGIRFG-GOSISDBHSA-N	297.402	2.875	0	50	CFAA	
CC[C@H](C)N1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1	170637855	TUSXVMKYEJGDTC-RRFJBIMHSA-N	268.445	2.606	0	50	CFAA	
CC(C)(C)C[C@@H]1C[C@H]1C(=O)Nc1cccnc1-n1cncn1	648260620	BADNXBANCYBSNU-NWDGAFQWSA-N	299.378	2.673	0	50	CFAA	
Cc1ccc(CN[C@H]2CCCc3ccccc3C2)c(=O)n1C	648561168	AFWOWUNEBCQPKQ-SFHVURJKSA-N	296.414	2.731	0	50	CFAA	
C[C@H](C[C@@H](O)c1ccc(F)cc1)NC(=O)c1cncs1	766726096	SKEULKWOCQXDTF-BXKDBHETSA-N	294.351	2.524	0	50	CFAA	
COc1ccc2ncccc2c1NC(=O)[C@@H]1C[C@H]1C	1615550208	SZEAINWBLBJEGD-MWLCHTKSSA-N	256.305	2.838	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)CCc1cn[nH]c1	1506406765	RPVLTAZHBGMUKB-UHFFFAOYSA-N	294.358	2.515	0	50	CFAA	
O=C(O)c1ccc(I)cc1Cl	338014	KVFAMLOGLYILKM-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	in-vitro
CCOC(=O)/C=C/C1CCN(C(=O)OC(C)(C)C)CC1	15041922	XOSLGZABCJLALW-VOTSOKGWSA-N	283.368	2.753	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CCC[C@]12CCC[S@](=N)(=O)C2	1554770469	LANKZQYAOAVCOA-YJYMSZOUSA-N	288.413	2.597	0	50	CFAA	
Cc1ccc(SCCNC[C@H]2CCCO2)cc1	4842839	WZXXLVPFXOAZGQ-CYBMUJFWSA-N	251.395	2.856	0	50	CFAA	
CN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O	5175910	SJIBTQJXBWNPGF-INIZCTEOSA-N	269.344	2.814	0	50	CFAA	biogenic,in-vitro
Cc1cnnn1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1	11689896	XUFCMNNXZNNPGQ-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
CC[C@H](Oc1ccccc1C)C(=O)Nc1ccon1	16580374	YBXJUTZAFCDUQR-NSHDSACASA-N	260.293	2.779	0	50	CFAA	
c1ccc2c(c1)CCc1ccccc1C2N1CCNCC1	19850547	MDBCLUYDTRHKCA-UHFFFAOYSA-N	278.399	2.780	0	50	CFAA	
Cc1cccc(-c2nccn2[C@H]2CCc3c[nH]nc3C2)n1	1857736597	SWCHMBNWAQMYNG-ZDUSSCGKSA-N	279.347	2.707	0	50	CFAA	
Cc1n[nH]cc1C(=O)N1CC[C@@H](c2ccccc2)[C@H](C)C1	335749906	KBMHFRXIQSIAKP-IUODEOHRSA-N	283.375	2.984	0	50	CFAA	
COc1cncc(CNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c1	585127974	OCUREAFZQVZRBO-FPMFFAJLSA-N	274.364	2.533	0	50	CFAA	
CC(C)N(C)C(=O)NCCc1c[nH]c2cnc(Cl)cc12	1775985544	NHRUBGMXBHHZEP-UHFFFAOYSA-N	294.786	2.809	0	50	CFAA	
C[C@@H](N)C1CCN(Cc2cnc3ccccc3c2)CC1	261596693	MQEPPBQPLJMOHW-CYBMUJFWSA-N	269.392	2.794	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2cccc(F)c2Cl)[C@@H]1CN	165352478	GJSXWXCGPZVBPZ-JOYOIKCWSA-N	284.762	2.679	0	50	CFAA	
CC(=O)CSc1nc(NC(C)=O)c(-c2ccccc2)o1	2050024736	DLWLZAAJFNEULT-UHFFFAOYSA-N	290.344	2.981	0	50	CFAA	
Fc1ccc(/C=C/CN2CCOC[C@H]2c2cc[nH]n2)cc1	2325811382	UXAWSYYKMAAAJW-PYKQWIPUSA-N	287.338	2.636	0	50	CFAA	
Cc1cc(-c2ccc(-c3cnc[nH]c3=N)cc2)cnc1O	2325869660	XIQFJSZYRQZIOY-UHFFFAOYSA-N	278.315	2.632	0	50	CFAA	
O=C(NCc1cccnc1)c1ccccc1Br	299335	JNFXTLWRRQGODW-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c1C	397072	MXZZNTLNUXUPIL-VXGBXAGGSA-N	262.353	2.945	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(F)cc1F	461469	RVYFZANWXUMSSV-ZJUUUORDSA-N	283.274	2.794	0	50	CFAA	
CCCN1CCN(C(=O)Nc2cc(C)ccc2OC)CC1	6731293	MFZBXAPDXSDDEC-UHFFFAOYSA-N	291.395	2.563	0	50	CFAA	
C[C@@H](NC(=O)CCNC(=O)c1ccccc1)c1ccccc1	10463264	DKCQTMFRGYTUMR-CQSZACIVSA-N	296.370	2.684	0	50	CFAA	
CCCNS(=O)(=O)c1ccc(Cl)c(OCCC)c1	8714697	YJCYUVBAQHQVLV-UHFFFAOYSA-N	291.800	2.817	0	50	CFAA	
O=C1C[C@H](Cc2ccccc2)C(=O)N1c1ccccc1F	101302773	IJSHCEZNMBNSCT-ZDUSSCGKSA-N	283.302	2.948	0	50	CFAA	
COCCN(Cc1ccc(OC)nc1)Cc1cccs1	55413251	KUBZDTRLGJQYFJ-UHFFFAOYSA-N	292.404	2.800	0	50	CFAA	
CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)Cc1c[nH]cn1	67817065	JXSBYHNVUMZVAH-SFHVURJKSA-N	297.402	2.779	0	50	CFAA	
Cc1ccc(-c2cnc3n[nH]nc3c2)c(-n2cccn2)c1	67948122	KBKQBDJTWZFRIU-UHFFFAOYSA-N	276.303	2.514	0	50	CFAA	
c1ccc2c(c1)ncn2-c1ccc(-n2cnnc2)cc1	65380671	SCFDRRLRERFWBC-UHFFFAOYSA-N	261.288	2.606	0	50	CFAA	
CO[C@@]1(C)C[C@@H](NC(=O)c2c(F)ccc(O)c2F)C1(C)C	252492574	MPNQJNDUBFRUAO-BMIGLBTASA-N	299.317	2.604	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)NC1CC1	2778940	MDKFHXARKZFCQT-LURJTMIESA-N	295.692	2.703	0	50	CFAA	
C[C@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccccc1	3104981	INZTYXSLGLFGIE-BPLDGKMQSA-N	289.375	2.797	0	50	CFAA	biogenic
CC1(C)Oc2cccc(OCc3cn4cccnc4n3)c2O1	253432633	MAGIQLNSMKIXQM-UHFFFAOYSA-N	297.314	2.816	0	50	CFAA	
C=CC(=O)N1CCC[C@H](c2nc3c(s2)CCCC3)C1	328597479	HTBLWHKHEKWLJH-NSHDSACASA-N	276.405	2.914	0	50	CFAA	
C[C@@H](C(=O)NCc1ccc2ccccc2n1)C1CC1	357208951	XCIQJUNDXIKKEU-LLVKDONJSA-N	254.333	2.897	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NCc1nc(C(F)(F)F)cs1	124944908	ICLCYGLDIWHPJU-ZCFIWIBFSA-N	278.299	2.824	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N2CCC[C@@H]2c2ncc[nH]2)c1	331679753	ZZGFTJPZORQHHM-UKRRQHHQSA-N	299.374	2.849	0	50	CFAA	
COc1ccccc1-c1noc(CCSC)n1	32603519	HHCLYXZMECENKK-UHFFFAOYSA-N	250.323	2.651	0	50	CFAA	
O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1cccc2ccccc12	219364807	CJVHMDJJBCRINX-PMPSAXMXSA-N	267.328	2.747	0	50	CFAA	
COc1cc(C(=O)N2CCC[C@H]2c2ccc(C)o2)on1	334760217	FHFAZWBBBGVROV-JTQLQIEISA-N	276.292	2.562	0	50	CFAA	
COC(=O)c1ncc(Br)c2ccccc12	82767469	KNFXYFNXGJHAEI-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
O=C(N[C@@H]1CCOC1)C(c1ccccc1)c1ccccc1	82350344	SZWOFQLMDLBIMA-MRXNPFEDSA-N	281.355	2.724	0	50	CFAA	
COC(=O)CCCN1CCCC[C@H]1c1cccn1C	175142224	IYCPLUHDUOSDNQ-AWEZNQCLSA-N	264.369	2.505	0	50	CFAA	
CCn1cnnc1NC(=O)c1ccc(C(C)(C)C)s1	286028252	ZZZVJHITXMWEKL-UHFFFAOYSA-N	278.381	2.909	0	50	CFAA	
COc1ccc(-c2cnn(C)c2C(C)=O)c2cccnc12	426640324	ATUGDQDTXLAVPM-UHFFFAOYSA-N	281.315	2.847	0	50	CFAA	
CNC(=O)c1sc(NC2CCCCCC2)nc1C	179725320	MRLSTTLLAHGBOL-UHFFFAOYSA-N	267.398	2.946	0	50	CFAA	
CSCc1noc(COc2ccc(F)cc2F)n1	96160017	HXJPYXKIYRDSIK-UHFFFAOYSA-N	272.276	2.790	0	50	CFAA	
Cc1ncnc(NC[C@@H](O)c2ccc(Cl)cc2)c1C	95362843	DRXSVOPSIZMLSS-CYBMUJFWSA-N	277.755	2.892	0	50	CFAA	
O=C1[C@H]2[C@@H]3[C@@H]4[C@H]5[C@@H]6[C@@H]7[C@H]([C@H]8C[C@@H]1[C@H]([C@@H]68)[C@H]25)[C@@H]1CC[C@@H]3[C@@H]1[C@@H]47	247706582	FMGOPUJIWNKSPC-SCNBLRRVSA-N	278.395	2.707	0	50	CFAA	
CCCOc1cncc(NC(=O)[C@@H](N)c2ccccc2)c1	638583948	OUJGPNWGUSPGQB-HNNXBMFYSA-N	285.347	2.509	0	50	CFAA	
CC(C)(O)Cc1ccc(N)cc1-c1ccc2nonc2c1	585133956	JBPTWRWZEUJCCZ-UHFFFAOYSA-N	283.331	2.785	0	50	CFAA	
CCB(CC)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	169873144	GFVVCEZJYBNACY-ZDUSSCGKSA-N	272.157	2.612	0	50	CFAA	
CC(C)CN1C(=O)CC[C@@H]2CN(c3ccccn3)CC[C@@H]21	1565507995	AZKWCWAYNHAXFS-CABCVRRESA-N	287.407	2.555	0	50	CFAA	
Cc1cscc1C(=O)N[C@H]1CCO[C@@H]1c1cccnc1	275288317	ALHPALXCJLABGA-UONOGXRCSA-N	288.372	2.712	0	50	CFAA	
C[C@@H]1CCN(C(=O)CCOc2ccccc2)CCS1	277638291	SWWRCBWKSZUTPZ-CYBMUJFWSA-N	279.405	2.810	0	50	CFAA	
CCc1nc(NC(=O)Cc2c(C)n[nH]c2C)sc1C	186952554	BYVFOQVLBIJKRT-UHFFFAOYSA-N	278.381	2.535	0	50	CFAA	
COc1cnccc1[C@H](C)NC(=O)N1C[C@@H](C)C[C@H](C)C1	187516250	FWMHTQLZYXJYNH-AVGNSLFASA-N	291.395	2.839	0	50	CFAA	
COc1cc(NC2CCN(C(C)=O)CC2)ccc1Cl	193845977	FQXIAWGRUABVTQ-UHFFFAOYSA-N	282.771	2.771	0	50	CFAA	
Cc1cc(CNCCO[C@@H]2CCCCO2)ccc1F	585085395	ALAAKHGPMBXHOR-OAHLLOKOSA-N	267.344	2.767	0	50	CFAA	
CC[C@H](C)N(C)Cc1cc2ccccc2n(C)c1=O	569495186	DLTFJLIGNUVENQ-LBPRGKRZSA-N	258.365	2.769	0	50	CFAA	
COC(=O)c1ccc(COc2ccccc2OC)o1	353612	WSZLRPHUOJBBLT-UHFFFAOYSA-N	262.261	2.654	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2nc(N)nc3[nH]cnc23)cc1	1506417574	RRSQNSTZGBXYGL-VIFPVBQESA-N	283.335	2.700	0	50	CFAA	
CCc1noc(NC(=O)CCc2ccncc2)c1C	1529162178	XZZHNGRRGUFXOZ-UHFFFAOYSA-N	259.309	2.512	0	50	CFAA	
Cc1ccc([C@@H](C)CCN(CCO)Cc2[nH]cnc2C)o1	1704304147	OVJCMMZFONDLDZ-LBPRGKRZSA-N	291.395	2.608	0	50	CFAA	
Cc1cc(OCc2nnc(S)n2C)cc(C)c1Cl	2522232	XFFALXBKATXVSL-UHFFFAOYSA-N	283.784	2.953	0	50	CFAA	in-vitro
CCOC(=O)c1sc(SC)nc1Br	238288391	CZZUPRYKHVECBT-UHFFFAOYSA-N	282.184	2.804	0	50	CFAA	
CCC1(CC)CCN(c2ccc3nncn3n2)CC1	450449685	AVSHPCHJFJIBMD-UHFFFAOYSA-N	259.357	2.531	0	50	CFAA	
O=C(NC1CCCCC1)c1ccc(Br)cn1	15021432	OWCVMAFTYCTVBD-UHFFFAOYSA-N	283.169	2.907	0	50	CFAA	in-vitro
COC(=O)c1ccccc1OCCN1CCCCCC1	4986087	PYMSPLHKOATBMB-UHFFFAOYSA-N	277.364	2.728	0	50	CFAA	
COC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1	16947612	JQFDHVOVMCNCDZ-UHFFFAOYSA-N	256.257	2.838	0	50	CFAA	in-vitro
CCOC(=O)c1nc(C2CC2)c(Br)s1	260786845	PWZCHFBCCJEMNK-UHFFFAOYSA-N	276.155	2.960	0	50	CFAA	
CC(C)CN1CCCN(Cc2coc(C(C)C)n2)CC1	1772804776	UKFVDURJVPVQMF-UHFFFAOYSA-N	279.428	2.962	0	50	CFAA	
Cc1ccccc1C(=O)NCCCN1CCCCCC1	13673982	KAUQOUFNUMYCBP-UHFFFAOYSA-N	274.408	2.991	0	50	CFAA	
CCCCc1ccc(NC(=O)N[C@H]2CCOC2)cc1	159286989	XANORPPMWJEJCY-AWEZNQCLSA-N	262.353	2.940	0	50	CFAA	
O=C(NCCCO)OCC1c2ccccc2-c2ccccc21	2565368	GNXZNUJDAMSJFZ-UHFFFAOYSA-N	297.354	2.908	0	50	CFAA	in-vitro
Fc1ccccc1CO[C@H]1CCCN(c2cnccn2)C1	328588825	QZXNLNYQEFXUPR-AWEZNQCLSA-N	287.338	2.801	0	50	CFAA	
CC(C)OCC(=O)N1CC[C@@H](Cc2ccccc2)C1	265941598	VGJWHBSYWAYLLL-HNNXBMFYSA-N	261.365	2.503	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@@H](O)COCc2ccccc2)C1	1191428	ULKRONYQGUYPJU-HLLBOEOZSA-N	277.408	2.542	0	50	CFAA	
Cc1cc(C(=O)N(c2nc3ccccc3o2)C2CC2)no1	905873170	VOINUSSXJKHRJE-UHFFFAOYSA-N	283.287	2.933	0	50	CFAA	
CC(C)c1ccccc1CN(C)C(=O)[C@@H](N)CC1CC1	1875311385	XHOAMHGBAZQLAW-INIZCTEOSA-N	274.408	2.896	0	50	CFAA	
COc1cnccc1Cn1c(C(=O)O)cc2ccccc21	1875375815	IZXUXUQONVTACM-UHFFFAOYSA-N	282.299	2.791	0	50	CFAA	
Nc1ncnc2cc(C(=O)N3CC[C@@H]3C3CCCC3)ccc12	889410091	PSROQCUXLFPKAN-OAHLLOKOSA-N	296.374	2.617	0	50	CFAA	
CCNC(=O)c1ccc(Br)nc1C(F)(F)F	1776006674	SUERZCACZYLJMG-UHFFFAOYSA-N	297.074	2.613	0	50	CFAA	
C[C@@H](O)CCCNC1[C@H]2CC[C@H]1Cc1ccccc1C2	252492178	MFFUKSIVRMBAAI-COXVUDFISA-N	273.420	2.931	0	50	CFAA	
CC[C@@H](N[C@@H]1CCCCNC1=O)c1ccccc1F	163467163	QUQPCIDJUYVCIT-ZIAGYGMSSA-N	264.344	2.535	0	50	CFAA	
Cc1sc2ncnc(NCc3csc(N)n3)c2c1C	65409877	ZFCDQTOYVWNWDL-UHFFFAOYSA-N	291.405	2.959	0	50	CFAA	
C[C@H](NCc1cccc2[nH]ccc12)[C@H](O)C(F)(F)F	631234600	DUFABZCIKUASSG-UFBFGSQYSA-N	272.270	2.569	0	50	CFAA	
COc1ccc(-c2csc3nc[nH]c(=O)c23)cc1OC	148889	RWLQETKYSDXWBL-UHFFFAOYSA-N	288.328	2.669	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2ccc(C)cn2)cc1	301816	OOFOXALMMBZAEB-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
Clc1ccccc1-n1nnnc1-c1ccccc1	406342	LIZNLVCTELPRIR-UHFFFAOYSA-N	256.696	2.983	0	50	CFAA	
Cc1ccc(NCCn2cnc3ccccc3c2=O)cc1	408121	WMHMIPARNZTMDQ-UHFFFAOYSA-N	279.343	2.817	0	50	CFAA	
Cc1cc(C)n(C(=O)CC[C@H]2COc3ccccc3O2)n1	615916	WHYTXTOVMXXBCR-ZDUSSCGKSA-N	286.331	2.760	0	50	CFAA	
COc1ccc(F)c(F)c1CN1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356137754	YBUHRWOFTUXFQA-GDNZZTSVSA-N	297.345	2.851	0	50	CFAA	
CN1CCCC[C@H]1c1nnc2n1Cc1ccccc1CC2	2356165532	CWLJHCDQTVPJCS-HNNXBMFYSA-N	282.391	2.582	0	50	CFAA	
O[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1	2811268	XYSDEKXVMVPYIW-LLVKDONJSA-N	260.164	2.950	0	50	CFAA	
COc1cccc(C=O)c1OCCCN1CCCCC1	2846103	KVLICRGBHHHQBZ-UHFFFAOYSA-N	277.364	2.763	0	50	CFAA	
CC(C)C[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	3199781	MKRFXFYXNSJWRC-ZIAGYGMSSA-N	272.348	2.854	0	50	CFAA	
COc1ccc(Cl)cc1/C=C1/[C@@H](O)C2CCN1CC2	4869303	KSEJJFDQABWZHY-CTXBLAANSA-N	279.767	2.776	0	50	CFAA	
Cc1ccccc1CC(=O)NCc1ccccc1F	6699525	GGQPVLNZQAXOJR-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
Cn1ncc2c(N[C@H]3CCN(CC4CCCC4)C3)ccnc21	342266672	BQZDNYQUVCWXMK-AWEZNQCLSA-N	299.422	2.645	0	50	CFAA	
Cc1nn(-c2ccccc2)cc1CN1CCCC[C@@H]1[C@H](C)N	225363030	QWODRMFPDPNWKV-KBXCAEBGSA-N	298.434	2.882	0	50	CFAA	
CCC[C@@H](N[C@@H](C)COC(C)C)C(=O)OC(C)(C)C	225718206	LKYMWXKOGGARLY-QWHCGFSZSA-N	273.417	2.900	0	50	CFAA	
Cc1nc(Cl)cc(NCc2nnc(CC(C)C)o2)n1	225815265	UFUNBIZIILCQBR-UHFFFAOYSA-N	281.747	2.632	0	50	CFAA	
CC(=O)c1cccc(CN(Cc2nccn2C)C2CC2)c1	67982593	RQJZCIQAMHVSDN-UHFFFAOYSA-N	283.375	2.787	0	50	CFAA	
Cc1ccnc(-n2nccc2NC(=O)[C@@H]2C[C@@H]2C2CC2)c1	135674516	ZLPGTPOGUOFLNX-CHWSQXEVSA-N	282.347	2.560	0	50	CFAA	
CCc1cnc(N2CCN(Cc3ccc(C)cc3)CC2)nc1	65372143	WHNXCVWZVLVSLU-UHFFFAOYSA-N	296.418	2.670	0	50	CFAA	
CSc1ncc(CN(C)[C@@H](C)c2cccnc2)cn1	65369886	RHUGKVGIJUOJKA-NSHDSACASA-N	274.393	2.787	0	50	CFAA	
C[C@]1(O)CN(Cc2ccccc2)[C@@H](c2ccccc2)C[C@@H]1O	19879460	VAKBKORICCUVPK-QYZOEREBSA-N	297.398	2.746	0	50	CFAA	
CCN1CCC[C@H](CNC(=O)CCC2CCCC2)C1	63852107	YFZDXZZEEIMMRB-OAHLLOKOSA-N	266.429	2.805	0	50	CFAA	
COCCN(Cc1cccnc1)C(=O)CCC(C)(C)C	120199408	RURPBZJUMIUPDG-UHFFFAOYSA-N	278.396	2.883	0	50	CFAA	
C[C@@H]1c2ccccc2O[C@@H]1CNC(=O)c1c[nH]nc1C1CC1	365842876	SRZROMGZOKEXEA-MEBBXXQBSA-N	297.358	2.582	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(Cl)c(F)c1)C1CC(O)C1	219542245	XYULTWGXQIOEEY-SRHKJQAYSA-N	285.746	2.758	0	50	CFAA	
COc1ccc(CN(C)Cc2ncc[nH]2)c(C)c1C	215006435	VCXTXEXVEJZRAP-UHFFFAOYSA-N	259.353	2.667	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)C1NC(=O)NCCN1CCCC[C@H]1C	239672509	BTNIYVUXEIFSGC-RBSFLKMASA-N	295.471	2.985	0	50	CFAA	
CCc1ncnc(N2CCS[C@@H](C)[C@@H]2C)c1F	240934394	JBURTTSCGUJSJM-IUCAKERBSA-N	255.362	2.508	0	50	CFAA	
COc1cccc(C(=O)N(C)[C@H](CO)CC(C)(C)C)c1	456412951	DCLIHWGDAQGXCK-ZDUSSCGKSA-N	279.380	2.564	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)C[C@@H]1CCCc2ccccc21	238069314	JMPOYQAHIQWMTL-DZGCQCFKSA-N	287.359	2.572	0	50	CFAA	
Cc1ccc(CNc2cc(C3CC(O)C3)ncn2)s1	222445636	SHKDEEJLGMFNLV-UHFFFAOYSA-N	275.377	2.697	0	50	CFAA	
COc1cc(-c2ccc([C@H](C)N3CCCC3)cc2)[nH]c(=N)n1	426715904	LHRFEDACWGCBSE-LBPRGKRZSA-N	298.390	2.722	0	50	CFAA	
CC[C@H](c1ncnn1C1Cc2ccccc2C1)n1cccn1	91725011	JEAUWMFZDWLHQB-MRXNPFEDSA-N	293.374	2.814	0	50	CFAA	
Cc1c[nH]c(CN(C)C(=O)c2sc(C(C)C)nc2C)n1	91894050	STIKWHACFCQHOK-UHFFFAOYSA-N	292.408	2.879	0	50	CFAA	
CCN(C)C(C)(C)CNc1ncnc2nc(C)cc(C)c12	95358584	YSLGXVRNFWZOOS-UHFFFAOYSA-N	287.411	2.784	0	50	CFAA	
Cc1ccccc1[C@@H](C(=O)NCCSC(C)C)N(C)C	95519203	HXXKFUBGGFPLMC-HNNXBMFYSA-N	294.464	2.856	0	50	CFAA	
CC(C)Cn1cncc1CN(C)CCC1CCOCC1	240824811	QLBSLACTMOESTR-UHFFFAOYSA-N	279.428	2.788	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)[C@H]2CCCCC[C@H]2N)C1	251808159	OLBVEOXPMURZGK-HZSPNIEDSA-N	252.402	2.543	0	50	CFAA	
O=C(O)CC[C@H]1CCCN(Cc2ccc3cc[nH]c3n2)C1	534583306	XXRDIFHCKXJBIL-GFCCVEGCSA-N	287.363	2.640	0	50	CFAA	
O=C1CC[C@H](NC2(c3ccc(Cl)cc3)CC2)CCN1	534676879	IRAQFMLLBLQJLX-ZDUSSCGKSA-N	278.783	2.587	0	50	CFAA	
COc1cc(NC(=O)NC[C@@H]2CCCOC2)ccc1C	299799784	ZZMIAXBJYDZDRU-LBPRGKRZSA-N	278.352	2.552	0	50	CFAA	
CC[C@@H](O)Cn1ncnc1-c1ccc(-c2ccco2)cc1	822619946	QDCZXYDCKPZLTM-CQSZACIVSA-N	283.331	2.976	0	50	CFAA	
CCn1nc(COc2cccc(F)c2)nc1CCSC	584900472	QPCSTZKCBAFMAE-UHFFFAOYSA-N	295.383	2.922	0	50	CFAA	
C[C@H]1Cc2cc(NC(=O)c3cccnc3)ccc2O1	822512820	KTTNDMRMGUGASM-JTQLQIEISA-N	254.289	2.657	0	50	CFAA	
CC[C@H](NC(=O)c1c[nH]c(C)cc1=O)c1ccc(F)cc1	952989013	GMRMSLGSTCBNQB-AWEZNQCLSA-N	288.322	2.704	0	50	CFAA	
Cc1cccc(Cn2nc(CC(C)C)nc2CC2CNC2)c1	952968606	KTCUZLUJTHNBKI-UHFFFAOYSA-N	298.434	2.595	0	50	CFAA	
COC(=O)[C@H](C)c1cccc(NC(=O)c2c[nH]cc2C)c1	408521085	HQDSYYXITUJYDN-LLVKDONJSA-N	286.331	2.852	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(=NCc2ccccc2)[nH]1	408513952	IZBRTIJLZLZAMJ-UHFFFAOYSA-N	267.254	2.838	0	50	CFAA	
CC[C@@H]1CCCC[C@H]1OCC(=O)NCc1cncc(C)c1	185301043	KLJCITYXCIFVMU-HZPDHXFCSA-N	290.407	2.992	0	50	CFAA	
CC(C)N(CCC(=O)O)C(=O)c1cccc2cnccc12	630128469	NSMRYQAHVOXVHG-UHFFFAOYSA-N	286.331	2.560	0	50	CFAA	
CCN1CC(=O)N([C@@H]2c3cccc(F)c3CC[C@H]2C)C1=O	170592612	UWZONVUGPWFMOY-BMIGLBTASA-N	290.338	2.733	0	50	CFAA	
O=C(O)c1ccc(-c2cccc(CO[C@@H]3CCOC3)c2)cn1	581736946	PNZZEUPHYTVRGQ-OAHLLOKOSA-N	299.326	2.752	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)[C@@H]2C[C@H]2c2cnc[nH]2)C1	585131816	HAQAFKYWHAYONC-YNEHKIRRSA-N	293.436	2.647	0	50	CFAA	
COc1ccc2nc(SCCC(OC)OC)[nH]c2c1	585118127	CRKYJCZXJBCYNN-UHFFFAOYSA-N	282.365	2.673	0	50	CFAA	
CSCc1cccc(NC(=O)c2cnc3n2CCC3)c1	597198854	IREDLBKDWXWROO-UHFFFAOYSA-N	287.388	2.945	0	50	CFAA	
O=C1C[C@@H]2CCC[C@H](C1)N2C(=O)OCc1ccccc1	38241886	PECCPMURUGQWAT-OKILXGFUSA-N	273.332	2.909	0	50	CFAA	in-vitro
O=C(c1cc2ccccc2oc1=O)N1CCCCCC1	114384	QEUJLHFRRGJOQZ-UHFFFAOYSA-N	271.316	2.809	0	50	CFAA	
COCCCN1CC[C@@H](CNCc2sccc2C)C1	1506396466	HAWSQQRCRIOPCU-AWEZNQCLSA-N	282.453	2.505	0	50	CFAA	
CCOC(=O)c1c(N)[nH]c2cc(Br)ccc12	313905844	CVCLOOCQYZSIMR-UHFFFAOYSA-N	283.125	2.689	0	50	CFAA	
Fc1ccc(-c2cnc3nonc3n2)cc1Br	1848443991	AFACDTUEZDVYKI-UHFFFAOYSA-N	295.071	2.581	0	50	CFAA	
Cc1cc(N2C[C@H]3C[C@@H](O)C[C@H]3C2)nc2cc(F)ccc12	1775984423	SXZZEQYNGQGACD-DABQJJPHSA-N	286.350	2.889	0	50	CFAA	
Cc1noc(C(=O)NCc2ccccc2)c1Cl	5007059	QMHDRBKEGUNDSV-UHFFFAOYSA-N	250.685	2.566	0	50	CFAA	
COc1ccccc1CNC(=O)c1cn2cc(C)ccc2n1	12324052	QBYZBFYXVLJDBG-UHFFFAOYSA-N	295.342	2.581	0	50	CFAA	
O=C(Nc1cccc(F)c1)c1cc(-c2ccc[nH]2)n[nH]1	169773389	JYQZGPBOIRAAEP-UHFFFAOYSA-N	270.267	2.796	0	50	CFAA	
C[Sn](C)(C)c1ccc2ccncc2c1	169996704	LRRANMIEIZZDCJ-UHFFFAOYSA-N	291.970	2.780	0	50	CFAA	
C[C@@H](NC(=O)C1(C(=O)O)CC1)c1ccc(F)cc1Cl	118978477	IMVJMNURIQPNMU-SSDOTTSWSA-N	285.702	2.521	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)Cc1ccccc1)c1ccccc1	332622	URKWJOAJRKPEFW-OAHLLOKOSA-N	283.327	2.561	0	50	CFAA	
CCOc1ccccc1N(C)C(=O)[C@@H]1CCn2ccnc2C1	127543807	HJNVJOZDQQXWAB-CYBMUJFWSA-N	299.374	2.507	0	50	CFAA	
O[C@]1(CNCc2cccc3c2OCC3)CCc2ccccc21	921927363	ILHWZCJWWLVXDE-IBGZPJMESA-N	295.382	2.545	0	50	CFAA	
Cn1nc(O)c2c1CN(Cc1ccc3ccccc3c1)CC2	931199838	FUIUHLDLBINAFX-UHFFFAOYSA-N	293.370	2.837	0	50	CFAA	
CN1CCC(NC2CC(Sc3ccccc3)C2)CC1	863984643	XNMONJPKXKNBTO-UHFFFAOYSA-N	276.449	2.994	0	50	CFAA	
COc1c(F)cccc1NCc1cn(C2CCC2)nn1	1875284021	JUKMDOGCAVAGQO-UHFFFAOYSA-N	276.315	2.763	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCC2)[C@H]1CC(C2CC2)=NO1	1875292811	UABFTLZEDFRDQF-OAHLLOKOSA-N	270.332	2.669	0	50	CFAA	
COc1ccc2ccccc2c1CN[C@H](C)c1ncnn1C	1875278745	BGYPKMNERXJKEN-GFCCVEGCSA-N	296.374	2.828	0	50	CFAA	
COc1nc2ccccc2cc1CNCc1ncoc1C	1875284779	MCFZJVORVIURJV-UHFFFAOYSA-N	283.331	2.830	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1	1875366698	VUBQLSBRUNKLTL-NSHDSACASA-N	253.305	2.507	0	50	CFAA	
CO[C@@H]1CCC[C@@H](NC[C@@H](CO)c2ccc(F)cc2)CC1	886146749	BGTPDFQHARRWRU-USXIJHARSA-N	295.398	2.839	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2Cc3ccccc32)cnc1C	893812522	AJABXZPPDMXMJA-OAHLLOKOSA-N	252.317	2.977	0	50	CFAA	
Cc1ncsc1CN(C)[C@H](Cc1ccccc1)C(=O)O	568067350	SHFSEVQXQIQKKK-CYBMUJFWSA-N	290.388	2.579	0	50	CFAA	
Cc1ccccc1NC(=O)N1CC[C@@H]([C@@H]2CCOC2)C1	336354608	GTJMWCMXESBWMA-ZIAGYGMSSA-N	274.364	2.885	0	50	CFAA	
c1ccc2c(c1)CC(NCc1ccc3nsnc3c1)C2	829074040	WOCNKSHRLMGARA-UHFFFAOYSA-N	281.384	2.948	0	50	CFAA	
O=C(C[C@H]1COc2ccccc2O1)NC1CCCCC1	608442	OAJAHRCCTZSKDS-ZDUSSCGKSA-N	275.348	2.665	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)O)s1	125142	CQGIJDSTTJYEES-UHFFFAOYSA-N	276.239	2.866	0	50	CFAA	
O=C(c1ccccc1)[C@]1(c2ccccc2)COCO1	188400	DQLNLWIMTCFCJO-MRXNPFEDSA-N	254.285	2.769	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccccc2F)CC1	238100	OYXHZHQLUBTZEW-UHFFFAOYSA-N	265.328	2.601	0	50	CFAA	
COc1ccc(C(=O)N2CCCC[C@H]2C)cc1OC	288311	CAXTUNJFVUCOIK-LLVKDONJSA-N	263.337	2.718	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cccc(F)c1	293080	HFIGTVJVIXQVDY-NEPJUHHUSA-N	265.284	2.655	0	50	CFAA	
C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1	295037	GGFKTZYMEKGOQU-GUYCJALGSA-N	297.354	2.574	0	50	CFAA	
CC(C)(C)C(=O)Cn1nc(-c2ccncc2)oc1=S	392174	HTHWGAWWSLYKEC-UHFFFAOYSA-N	277.349	2.883	0	50	CFAA	
Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1C	608808	ZKHUMVLKVAVPTB-UHFFFAOYSA-N	296.326	2.850	0	50	CFAA	
O=C(OCc1c(F)cccc1Cl)c1cnccn1	621050	HJVTWSZVOJZXLU-UHFFFAOYSA-N	266.659	2.626	0	50	CFAA	
NC(=O)[C@H]1CCCN(C2CCC(c3ccccc3)CC2)C1	757709	MIXLSCIIKYNRLB-CGZBRXJRSA-N	286.419	2.910	0	50	CFAA	
CC(C)c1ccc(OCC(=O)NCc2cccnc2)cc1	780048	WQSWYENXFGQXFB-UHFFFAOYSA-N	284.359	2.900	0	50	CFAA	
O=C(CSc1nc(-c2ccncc2)n[nH]1)c1ccccc1	4411258	REQNLCSTUZPTIR-UHFFFAOYSA-N	296.355	2.842	0	50	CFAA	
COc1ccccc1NC(=O)Cn1cnc2ccccc21	4414373	LLAZAVPICMDORS-UHFFFAOYSA-N	281.315	2.684	0	50	CFAA	
CN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3nc21	4477688	DFTKAPQWXBEJOB-UHFFFAOYSA-N	284.237	2.589	0	50	CFAA	
CCOc1ccc(NC(=O)CN2CCCCC2)cc1	4793326	AIGJJWNDTROXPW-UHFFFAOYSA-N	262.353	2.510	0	50	CFAA	
Cc1cc(C)cc(NC(=O)N[C@@H](C)[C@H]2CCCO2)c1	6700069	ITIKCTHGVYUHHY-GXTWGEPZSA-N	262.353	2.992	0	50	CFAA	
CCCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1	6703352	RPNHVLADSHCGKD-UHFFFAOYSA-N	298.342	2.827	0	50	CFAA	
CCCC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O	8990702	GXFLWIWAJYBOEM-GFCCVEGCSA-N	274.320	2.541	0	50	CFAA	
c1cc(-c2nnc(N3CCc4ccsc4C3)s2)no1	342734364	ZNNFZSJPCRMZDE-UHFFFAOYSA-N	290.373	2.817	0	50	CFAA	
CC[C@@H](c1ccc(F)cc1)N1CC[C@@H](C(=O)O)C1	226444981	RYFHZWZYYKJACE-YPMHNXCESA-N	251.301	2.683	0	50	CFAA	
CSC(=O)NC12C[C@H]3C[C@@H](CC(CC(=O)O)(C3)C1)C2	100152051	JQOPKTCDTCLMEC-MBFGLIKCSA-N	283.393	2.873	0	50	CFAA	
CC(C)N(Cc1nccn1C)C(=O)[C@H]1CC=CCC1	20454044	DGVXYZNQOUXQAM-ZDUSSCGKSA-N	261.369	2.513	0	50	CFAA	
CCn1ncc(C(=O)N[C@@H](C)CCc2ccco2)c1C	65433256	YWBNUHGKASDAGC-NSHDSACASA-N	275.352	2.556	0	50	CFAA	
Cc1ccc(-c2nccn2CC[C@H]2CCCN2C)o1	67785953	DSYONZZXIQDFQU-CYBMUJFWSA-N	259.353	2.936	0	50	CFAA	
Cc1nc(C)c(C(=O)NCCCc2nc3ccccc3[nH]2)o1	174770239	KTGRTNUIQOYMKZ-UHFFFAOYSA-N	298.346	2.530	0	50	CFAA	
CC(C)C[C@H](O)C(=O)NCc1ccc2sccc2c1	67688550	OWSWGXJZELPGAC-ZDUSSCGKSA-N	277.389	2.925	0	50	CFAA	
Cc1c(O)cccc1C(=O)NC1(CC(=O)O)CCCCC1	125409480	BQFMMQFBJUWXAJ-UHFFFAOYSA-N	291.347	2.608	0	50	CFAA	
CSc1c(Br)csc1C(=O)O	337184	INYJZTRTDQGDKM-UHFFFAOYSA-N	253.142	2.931	0	50	CFAA	
CN(Cc1ccc(Cl)cc1F)C[C@H]1CCOC1	171669451	BDPLWLYGOAILIR-SNVBAGLBSA-N	257.736	2.947	0	50	CFAA	
Cc1cc(N)nn1Cc1cccc(C(F)(F)F)c1	2537770	GAYJVRYWRNUKOD-UHFFFAOYSA-N	255.243	2.841	0	50	CFAA	
C[C@H](NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1cn[nH]c1	252540409	PJHYIRNUXVYHOX-STQMWFEESA-N	288.370	2.726	0	50	CFAA	
COc1ccc([C@H](C)NC2CCOCC2)cc1F	36319339	KWNBMBDVKYQINC-JTQLQIEISA-N	253.317	2.664	0	50	CFAA	
CC(C)c1nccc(CN2CCC[C@@H](Cn3ccnc3)C2)n1	71768047	YJSFGBBZBDKMSK-OAHLLOKOSA-N	299.422	2.709	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](Nc2cccnc2)C1	76699034	MOTNVXIEFYOCNN-LBPRGKRZSA-N	263.341	2.503	0	50	CFAA	
CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(Cl)cc1C	218962210	BHBKYJLAMAFSOR-ZIAGYGMSSA-N	297.782	2.572	0	50	CFAA	
O[C@H]1CCN(Cc2cnn3ccccc23)Cc2ccccc21	375245377	MHFVWKZKRVXJPN-SFHVURJKSA-N	293.370	2.774	0	50	CFAA	
O=C(CCc1ccc2[nH]ccc2c1)N1CC([C@H]2CCOC2)C1	366835688	BZQNZOHSASHOQW-HNNXBMFYSA-N	298.386	2.595	0	50	CFAA	
c1ccc([C@H](CN2CCOCC2)Oc2ccccn2)cc1	71771086	QCIFMRQJTJYOEI-INIZCTEOSA-N	284.359	2.534	0	50	CFAA	
CC(=O)N1C[C@@H](C)CN(Cc2c[nH]nc2C)c2ccccc21	368143288	QPURNJOQISLZAA-LBPRGKRZSA-N	298.390	2.727	0	50	CFAA	
CC[C@H]1COCCN1C/C=C/c1ccc(OC)cc1	77456880	ALUFXUQQHURQAN-RGDDUWESSA-N	261.365	2.819	0	50	CFAA	
C[C@@H]1CCO[C@@H]1c1nc(CCc2ccccc2)no1	128769221	ZPWDNVZFHVANQT-RISCZKNCSA-N	258.321	2.952	0	50	CFAA	
O=C(NN1Cc2ccccc2C1=O)C1=CCCCCC1	132058528	MHIXNXREFQCVOG-UHFFFAOYSA-N	270.332	2.564	0	50	CFAA	
C[C@H](NC1CC(n2cccn2)C1)[C@H](c1ccccc1)N(C)C	606445264	ONDRYTZDUQWVKP-IWCVFHTOSA-N	298.434	2.868	0	50	CFAA	
CCc1ccc(C(=O)N(C)[C@@H](C)c2ccncn2)s1	222694630	ZIBZECVEGFESIP-JTQLQIEISA-N	275.377	2.934	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCc2cc(N)ccc2C1	220348889	BMSHTNGOWZABQM-ZDUSSCGKSA-N	262.353	2.651	0	50	CFAA	
CC[C@@H]1CCCCN1[C@H]1CC(=O)N(c2ccccc2)C1=O	239275010	BBMNTDYLHOUHAS-HIFRSBDPSA-N	286.375	2.583	0	50	CFAA	
CCn1c(-c2cccnc2)nnc1N(C)CCCSC	291421623	YOUKEBTZWMWGJM-UHFFFAOYSA-N	291.424	2.549	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	239025342	BLLCYGGCTHKPOH-WGGGBPLMSA-N	279.339	2.553	0	50	CFAA	
O=C([C@H]1C[C@@H]1C1CC1)n1ccc(=NCC(F)(F)F)cc1	162848383	AEKFJCOEBWRVHR-NEPJUHHUSA-N	284.281	2.637	0	50	CFAA	
COc1cccc(C)c1NC(=O)NCC1CCOCC1	95515204	GFHKSNWEMMDAMD-UHFFFAOYSA-N	278.352	2.552	0	50	CFAA	
CC[C@@H](CSC)NC(=O)N(C)Cc1ccccc1	181460539	LBORMDTUCDMYRF-ZDUSSCGKSA-N	266.410	2.970	0	50	CFAA	
C[C@@H](N)[C@H]1CCCN(C(=O)CCc2ccccc2Cl)C1	299738791	GMOFEKNKSDFPGA-OCCSQVGLSA-N	294.826	2.858	0	50	CFAA	
Cc1ccc(OC[C@H](O)CNC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	606422349	SYRZWYRPHCBUAH-LUKYLMHMSA-N	287.403	2.537	0	50	CFAA	
CCCc1ncncc1C(=O)N[C@@H](C)c1ncccc1C	534674542	CEDVAIMYHASZHC-LBPRGKRZSA-N	284.363	2.624	0	50	CFAA	
Cc1cc(C2=CCNCC2)ncc1Br	536954668	RWVHYDDSTHWWEB-UHFFFAOYSA-N	253.143	2.529	0	50	CFAA	
CCc1cc(CN(C)C(=O)Nc2ccc(C)nc2)on1	299789934	IYGWELMZWAYESZ-UHFFFAOYSA-N	274.324	2.604	0	50	CFAA	
CCCCn1nc(Cc2cccnc2)nc1[C@H]1CCOC1	822888666	DARFCFRAMVYQCU-AWEZNQCLSA-N	286.379	2.568	0	50	CFAA	
CCOCC(=O)Nc1ccccc1NC(=O)[C@@H](C)CC	823316668	LWQIOGHVDBXWHZ-NSHDSACASA-N	278.352	2.646	0	50	CFAA	
Cc1cc(C)cc(N2CCN(C(=O)c3cc[nH]c3C)CC2)c1	584889791	JQWXOQSZQNTLBX-UHFFFAOYSA-N	297.402	2.902	0	50	CFAA	
Cn1cc(/C=C2\SC(=N)NC2=O)c(C2CCCCC2)n1	585135770	AUBPODFJCYDOOQ-XFFZJAGNSA-N	290.392	2.606	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]12CCC[S@@](=N)(=O)C2	1554770467	LANKZQYAOAVCOA-ORAYPTAESA-N	288.413	2.597	0	50	CFAA	
CC(C)c1ccc2ncnc(NCc3nccc(N)n3)c2c1	663720108	OFRFTMKQZMDHQJ-UHFFFAOYSA-N	294.362	2.738	0	50	CFAA	
CC1(C)CN(C(=O)NCCOC2CCCC2)C1(C)C	170650649	VFDBQEYGXAHPKV-UHFFFAOYSA-N	268.401	2.776	0	50	CFAA	
C=Cn1cc(CNc2ncccc2Br)cn1	170619373	YXIAHNKMAPRQHH-UHFFFAOYSA-N	279.141	2.753	0	50	CFAA	
c1nnsc1CN1CCC[C@@H](C2CCC2)CC1	640106073	DTPPJUCAUJVUOV-GFCCVEGCSA-N	251.399	2.940	0	50	CFAA	
C[C@H]1CSCCN(C(=O)c2ccc(Cl)cc2O)C1	191229780	IQEUXHJWMJGBNM-SECBINFHSA-N	285.796	2.871	0	50	CFAA	
COc1cc(SC)ccc1NC(=O)N[C@@H]1C[C@@H]1C	192676169	NJCKSHLVVINDAG-GZMMTYOYSA-N	266.366	2.947	0	50	CFAA	
CCCCCOCC(=O)Nc1cnn([C@@H]2CCCCO2)c1	585128180	UWEUQPBFOSOOJN-HNNXBMFYSA-N	295.383	2.728	0	50	CFAA	
Cc1ccc(CNC(=O)NC[C@@H]2CCC[C@H]3C[C@H]32)cn1	660354249	JGVWEYAESSPCCI-SOUVJXGZSA-N	273.380	2.625	0	50	CFAA	
Cc1ncsc1CN(C)[C@@H](C(=O)O)c1ccccc1F	572413796	UYKQZTQYZQXDID-CYBMUJFWSA-N	294.351	2.848	0	50	CFAA	
CN(C)Cc1ccc([C@@H]2CCCN2Cc2cnn(C)c2)cc1	1529134068	ZRMRHEHIUZBGPH-SFHVURJKSA-N	298.434	2.819	0	50	CFAA	
CCCc1cnc(C)nc1N[C@@H](c1ncnn1C)C(C)C	1529099343	VZDMCOOXSKEHDY-CYBMUJFWSA-N	288.399	2.675	0	50	CFAA	
Cc1cccc(OC(C)(C)C(=O)Nc2nccn2C)c1C	1529133091	AZNBIQYBDFXMPV-UHFFFAOYSA-N	287.363	2.833	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](N)C1	227795773	ZSQZGBYITNVUTG-FMKPAKJESA-N	272.392	2.786	0	50	CFAA	
CCCn1nnnc1CN[C@H]1CCCC[C@H]1C(C)(C)C	119472993	PHNMJOXJYDAQFK-OLZOCXBDSA-N	279.432	2.778	0	50	CFAA	
Cc1nc(CN(C)Cc2nc3c(s2)CCCC3)cn1C	1857686105	IGFITLUHLCMYFH-UHFFFAOYSA-N	290.436	2.696	0	50	CFAA	
Cc1nnc(-c2ccccc2-c2cncc(O)c2)o1	1857728997	JBFQDXFAJDQAAD-UHFFFAOYSA-N	253.261	2.813	0	50	CFAA	
CC(C)c1nc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cs1	121867296	BYLZPIKQWPQAJV-VXGBXAGGSA-N	290.388	2.718	0	50	CFAA	
CCn1ccc(C(=O)Nc2ccccc2Br)n1	6742418	JYFJRQQLKRULQH-UHFFFAOYSA-N	294.152	2.918	0	50	CFAA	
CCN1CCC(NC(=O)c2ccc(Cl)cc2)CC1	16602734	XTGNKFUZFVNBKG-UHFFFAOYSA-N	266.772	2.554	0	50	CFAA	
OC[C@H]1CCC[C@@H](n2ccnc2-c2cccnc2)C1	1857737827	FKBZDRSYPYYFDM-GXTWGEPZSA-N	257.337	2.669	0	50	CFAA	
CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1C(=O)O	2527452	NGYOAZMYTIAOTI-LBPRGKRZSA-N	277.320	2.828	0	50	CFAA	in-vitro
O=C1C[C@H](c2ccc(-c3ncnc4ccccc34)cc2)CN1	1875247759	REOYCMBNXFWDQB-AWEZNQCLSA-N	289.338	2.900	0	50	CFAA	
Cc1ccc(NC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2CO)s1	241316906	LVXKEZUCTFPVPW-MEWQQHAOSA-N	280.393	2.585	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1C1CC1	134110982	IEPUEBXIBRSMES-RDBSUJKOSA-N	273.380	2.736	0	50	CFAA	
O=C(NCCCCO)Nc1csnc1-c1ccccc1	585119851	XGWOMZHKDOJGAA-UHFFFAOYSA-N	291.376	2.704	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)Nc1nccnc1C(C)C	906428065	YAVBSSGLTJXKLB-UHFFFAOYSA-N	293.758	2.722	0	50	CFAA	
Cc1ccnc(COc2cc(C)nc3onc(C)c23)n1	952992954	UANCNXVKJAQWAS-UHFFFAOYSA-N	270.292	2.517	0	50	CFAA	
CCCC(CCC)[S@](=O)Cc1ccnc(COC)n1	1875290252	KKEACRLBZRHUNY-LJQANCHMSA-N	284.425	2.841	0	50	CFAA	
COCc1noc(-c2ccc(C)c3cccnc23)n1	1875347807	SYJFQHPQXNNZLZ-UHFFFAOYSA-N	255.277	2.740	0	50	CFAA	
CC(C)c1ccc(CN(C)C(=O)NCC2CC(N)C2)cc1	892736703	KPFMLDNDHXNROJ-UHFFFAOYSA-N	289.423	2.689	0	50	CFAA	
O[C@H]1CC[C@]2(CCCNC2)c2ccc(Cl)cc21	1775964960	NUEDQKVIBXPMJH-KBPBESRZSA-N	251.757	2.788	0	50	CFAA	
CC1(C)CNCC[C@H]1NC(=O)c1cc2ccccc2o1	261686628	HFWNBGJODSTIIH-CQSZACIVSA-N	272.348	2.551	0	50	CFAA	
O=C1CCCCCN1C[P@](=O)(O)CCc1ccccc1	62007	FVOPXJIMRMKOAM-UHFFFAOYSA-N	295.319	2.860	0	50	CFAA	
O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2	3879102	SIOCWTZRIYXTEE-UHFFFAOYSA-N	270.376	2.914	0	50	CFAA	
Cn1cc(C(=O)Nc2ccsc2)c([C@@H]2CCCO2)n1	2325790060	JXHBGXNVQSJXCO-NSHDSACASA-N	277.349	2.585	0	50	CFAA	
CCc1ccccc1OCC(=O)NCc1ccco1	131427	FNZFGPHZUPCXFJ-UHFFFAOYSA-N	259.305	2.537	0	50	CFAA	
c1cc(CN2CCC(N3CCCCCC3)CC2)ccn1	315794	CHEOUEHSVYXITK-UHFFFAOYSA-N	273.424	2.922	0	50	CFAA	
O=C(COc1cccc2ccccc12)NCc1cccnc1	441062	ZXMKAYCDCZYKPX-UHFFFAOYSA-N	292.338	2.930	0	50	CFAA	
NC(=S)NNc1ccc(Oc2ccccc2)cc1	1392608	POAKUOSQNCTFSW-UHFFFAOYSA-N	259.334	2.639	0	50	CFAA	
O=C(O)CCCCCNC(=O)OCc1ccccc1	1598543	RXQDBVWDABAAHL-UHFFFAOYSA-N	265.309	2.558	0	50	CFAA	in-vitro
O=C1[C@@H](c2ccccc2)C(O)=NN1c1ccccc1	2046469	ZZMSHBOVYPIYOB-ZDUSSCGKSA-N	252.273	2.689	0	50	CFAA	
COc1ccc(CC[C@H](C)NCCCn2ccnc2)cc1	2498830	BCQSQXXORVVSKU-HNNXBMFYSA-N	287.407	2.893	0	50	CFAA	
Cc1nn(C)cc1C(=O)Nc1ccccc1Br	355935	GVTOEZZDHBYAFH-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
OCCNCCCCOc1cccc(Cl)c1Cl	2899253	LAIFFUFHVBEPQL-UHFFFAOYSA-N	278.179	2.734	0	50	CFAA	
O=C(n1nnc2cc(Cl)c(Cl)cc21)C(F)(F)F	4012870	RMNJVDGPWOVPHU-UHFFFAOYSA-N	284.024	2.941	0	50	CFAA	
Cc1nnc(SCc2nnc(-c3ccccc3)o2)o1	4943088	HGYXEVBZIPSELU-UHFFFAOYSA-N	274.305	2.720	0	50	CFAA	
CN(C(=O)c1ccc2nccnc2c1)c1ccccc1	6700663	VWOVPDXXQWSKDT-UHFFFAOYSA-N	263.300	2.906	0	50	CFAA	
Cc1cccc(-c2[nH]ncc2CNC2CCC(O)CC2)c1	225541551	MVUPLMSQTPIFQV-UHFFFAOYSA-N	285.391	2.778	0	50	CFAA	
NC(=O)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	2760111	NWUPEVKORCZZSG-UHFFFAOYSA-N	280.736	2.753	0	50	CFAA	
CCC[C@@H](CC(=O)O)NC(=O)c1cc(C)cc(F)c1	135794126	AWTPOMXNRGXFKL-LBPRGKRZSA-N	267.300	2.507	0	50	CFAA	
Cc1ccsc1CCNC(=O)CC[C@@H]1CCCCN1C	65466909	XMRZOCJAIOBCOM-AWEZNQCLSA-N	294.464	2.980	0	50	CFAA	
O[C@H](C[C@@H]1CCCCCN1C[C@H]1CCOC1)c1ccco1	252477053	HHSFVANVNJSTHU-OWCLPIDISA-N	293.407	2.984	0	50	CFAA	
CCCc1cc(C(=O)NCCc2ccc(C)cc2)n(C)n1	77407968	PCKWJOLHSNDKQF-UHFFFAOYSA-N	285.391	2.654	0	50	CFAA	
CC(C)NC(=O)c1ccnc(N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)c1	71776234	YZDOWVKUMJHTEX-SDSIWUNFSA-N	299.418	2.702	0	50	CFAA	
Cc1cc(-c2ccc(CO)cc2)nc(N2CCCCC2)n1	32593217	ANDBNRAXCMNQOP-UHFFFAOYSA-N	283.375	2.935	0	50	CFAA	
CCOC[C@H]1CCCN(C(=O)c2c(C)n[nH]c2C(C)C)C1	158214077	XWYVDJQXLRXASI-ZDUSSCGKSA-N	293.411	2.730	0	50	CFAA	
CCOCCCNC(=O)Nc1ccc2oc(C)nc2c1	125573800	KLZYAESEHITBPM-UHFFFAOYSA-N	277.324	2.684	0	50	CFAA	
Cc1ccccc1N1CCCN(C[C@@H]2CCOC2)CC1	72161760	UMTBBLMYQMIVBJ-INIZCTEOSA-N	274.408	2.544	0	50	CFAA	
Cc1nc2ccc(NC(=O)c3[nH]nc4c3CCCC4)cc2o1	127097655	LXBNBOIDMNTFNI-UHFFFAOYSA-N	296.330	2.990	0	50	CFAA	
Cc1ccc(OC2CCN(CCn3ccnc3)CC2)cc1	131368674	XYMCTZRNQXIMBE-UHFFFAOYSA-N	285.391	2.735	0	50	CFAA	
Cc1cc(-c2cn(O)c3c([n+]2=O)CCCC3)ccc1F	334157779	XBTGDNCQPXMKPP-UHFFFAOYSA-N	275.303	2.633	0	50	CFAA	
Cc1occc1C(=O)N1C[C@H](O)C[C@@H]1c1cccc(F)c1	334226037	ZFOGHRCHIDSDCG-UKRRQHHQSA-N	289.306	2.675	0	50	CFAA	
O=C(CCn1cc(Cl)cn1)N[C@H]1CC[C@@H]2CCC[C@@H]21	77555121	LJUPXTLKPLJZSL-DRZSPHRISA-N	281.787	2.622	0	50	CFAA	
CCCn1nc(C)c(/C=C/c2nc(C)cc(O)n2)c1C	287297053	SQQMNCFBIAEXNG-VOTSOKGWSA-N	272.352	2.884	0	50	CFAA	
CCCOc1ccccc1CCNC(=O)[C@H]1CC12CC2	426593590	GEKHCNUDMKBERT-CQSZACIVSA-N	273.376	2.934	0	50	CFAA	
CC(C)(C)OC(=O)N(CCCO)C(=O)OC(C)(C)C	142315350	OHUHJOQGBBBLLU-UHFFFAOYSA-N	275.345	2.541	0	50	CFAA	
COc1ccc(/C=C/CN2CC[C@](C)(O)[C@H](C)C2)cc1	92106902	YNBZCLZSPMTPRF-ROHVMALMSA-N	275.392	2.801	0	50	CFAA	
CC[C@@H](NC(=O)c1c(C)nc2ccccc2c1C)[C@H](C)O	332737572	WIOCKUFTIHALJG-GXTWGEPZSA-N	286.375	2.741	0	50	CFAA	
COc1ccc(C[C@H]2C(=O)Nc3ccccc32)c(OC)c1	95404884	GAUHBPNPZLFTRA-CQSZACIVSA-N	283.327	2.982	0	50	CFAA	biogenic
CCCCCN(C)C(=O)c1cn(CCC)nc1C	91831032	VISVMBVENSYDRN-UHFFFAOYSA-N	251.374	2.864	0	50	CFAA	
CC(C)C[C@@H]1CN(c2cc(C(C)C)ncn2)CCO1	95389065	WTMZCXDCNLBWJB-CYBMUJFWSA-N	263.385	2.851	0	50	CFAA	
CCn1ccc(CN(C)Cc2ccc3nsnc3c2)n1	244748566	OJRYCFBQAFAYIS-UHFFFAOYSA-N	287.392	2.540	0	50	CFAA	
Cc1ncsc1C(=O)O[C@@H]1[C@H]2CCCO[C@H]2C1(C)C	246576857	NTNASAWDKSJLLY-MVWJERBFSA-N	281.377	2.812	0	50	CFAA	
Cc1n[nH]c(CN(Cc2ccc3[nH]ccc3c2)C2CC2)n1	244678673	IHYQHTUMBMSQJG-UHFFFAOYSA-N	281.363	2.759	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)NCCc1ccccc1	823056111	OGMVKBRKNYBBLZ-MRXNPFEDSA-N	290.407	2.830	0	50	CFAA	
C=CC(=O)N(C)[C@H]1CCO[C@@H](c2ccc(F)cc2)C1	1353216689	VFPKJCQOVAURKW-UONOGXRCSA-N	263.312	2.690	0	50	CFAA	
Oc1c(Cl)c(I)nc2[nH]ccc12	66054420	BTPHFLZBMKUKQV-UHFFFAOYSA-N	294.479	2.527	0	50	CFAA	in-vitro
Cc1cnc(NC[C@H](C)c2c(C)noc2C)nc1C	270780208	ONNSOELLGDMION-VIFPVBQESA-N	260.341	2.914	0	50	CFAA	
Cc1n[nH]cc1CN[C@H](C)c1cnn(C(C)(C)C)c1C	276544225	PKWQFTAYSLZUGB-LLVKDONJSA-N	275.400	2.829	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)N[C@@H](C)CCO)s1	186552668	UNXBACNYGBKHMM-VIFPVBQESA-N	278.377	2.552	0	50	CFAA	
C=CC(=O)NCc1c[nH]c2ccc(OC(C)C)cc12	585141554	CRXUCXQKWVNGOX-UHFFFAOYSA-N	258.321	2.757	0	50	CFAA	
c1onc2c1CN(C[C@H]1CCC3(CCCC3)O1)CC2	585122533	WCSIXZMMOHNYEN-CYBMUJFWSA-N	262.353	2.525	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CCCN2CCCC[C@@H]12	655857299	RZHOLEWXNPIDNH-OLZOCXBDSA-N	265.426	2.558	0	50	CFAA	
C[C@@H]1COc2ccc(C(=O)NCc3ccco3)cc21	1615582568	IAHSWPODIOBLFU-SNVBAGLBSA-N	257.289	2.706	0	50	CFAA	
O=C(NCCCc1cnoc1)OCC1CCCCC1	1615549539	NLAZPFPSUUISRK-UHFFFAOYSA-N	266.341	2.914	0	50	CFAA	
COc1cccc(NS(=O)(=O)c2ccccc2F)c1	465518	VSLLCEHKTVIDHM-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
Cc1nc(N2C[C@H](C)O[C@@H](C)C2)ccc1Br	223871525	SPWADGJSOMAIHH-IUCAKERBSA-N	285.185	2.766	0	50	CFAA	
Cc1cccc(CN2CCO[C@H](CO)[C@H]2c2ccccc2)c1	1529120852	PLWQUEJSZAGWMP-RTBURBONSA-N	297.398	2.929	0	50	CFAA	
C[C@H](CN(C(=O)c1cc(Cl)ccc1F)C1CC1)C(=O)O	237371808	YYLDUDUGNMWSMJ-MRVPVSSYSA-N	299.729	2.804	0	50	CFAA	
CC(C)(C)c1nnc(NC(=O)c2cscn2)s1	264042871	YLRZCVCRVLFEAI-UHFFFAOYSA-N	268.367	2.544	0	50	CFAA	
CCO[C@@H]1C[C@@H](NCc2ccno2)C12CCCCC2	231880565	CQBGIHRBXMSRDT-ZIAGYGMSSA-N	264.369	2.892	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N[C@@H](C)c2ccsc2)o1	1857706737	OYDHSXJZPVKRTH-VIFPVBQESA-N	263.318	2.501	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)CC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C2	1772819131	FMQUOFKHJVXTCV-QWHKBROASA-N	289.419	2.576	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1ccc3nccnc3c1)C2	1772817404	CZXDWSONPQXDGJ-LRDDRELGSA-N	267.332	2.502	0	50	CFAA	
NCc1nnc(N[C@@H]2CCCC[C@H]2c2ccccc2)o1	1772705178	LCPMBNDFIVNEDO-QWHCGFSZSA-N	272.352	2.667	0	50	CFAA	
O=C(NCCCc1nc2ccccc2[nH]1)c1ccco1	5235809	PJHHVNNKEDRXLX-UHFFFAOYSA-N	269.304	2.519	0	50	CFAA	
O=C(NCCCNC(=O)C1CCCCC1)C1CCCCC1	12289864	JRICISCPLAWDLV-UHFFFAOYSA-N	294.439	2.770	0	50	CFAA	
O=c1oc(-c2cccnc2)nc2c(Cl)cccc12	12421348	NCQFVTDYOFARSP-UHFFFAOYSA-N	258.664	2.903	0	50	CFAA	
COc1ccc(CCN(C)Cc2ccncc2)cc1OC	19632661	DLJDBOHKUOFCDL-UHFFFAOYSA-N	286.375	2.773	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@@H](O)CN1CCCC1)C2	222483455	QQBJUDBLFGXHQW-JKQORVJESA-N	281.440	2.675	0	50	CFAA	
O=C(O)c1c(Br)cccc1Br	4086462	HQLOEBRPCVIFCT-UHFFFAOYSA-N	279.915	2.910	0	50	CFAA	in-vitro
CCNCc1ccccc1NC(=O)[C@H]1CCCN1C(C)C	911684469	CNQHXYPKEWCYKX-MRXNPFEDSA-N	289.423	2.607	0	50	CFAA	
CCc1occc1C(=O)N1CCc2nc[nH]c2C12CCC2	829071183	XUNCEXKRERRSDB-UHFFFAOYSA-N	285.347	2.643	0	50	CFAA	
O=C1NCC[C@@H]1CCOc1ccc(C(F)(F)F)cc1	849855280	VFWZXLIICZVBPY-SECBINFHSA-N	273.254	2.610	0	50	CFAA	
C=CC(=O)N[C@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1	863947065	RPZJDCJPLMLMRS-RYUDHWBXSA-N	269.348	2.891	0	50	CFAA	
CCC1(NCc2snc(OC)c2Cl)CCOCC1	952994833	VJNPXKDSUAESHH-UHFFFAOYSA-N	290.816	2.854	0	50	CFAA	
COc1cnccc1-c1noc([C@@H]2CCC(F)(F)CO2)n1	1875291324	VHEKSZBBGSFHEC-VIFPVBQESA-N	297.261	2.627	0	50	CFAA	
Cc1cnccc1CN1CCCC2(CCOCC2)C1	252488700	IXEPGOFCXJCEFP-UHFFFAOYSA-N	260.381	2.783	0	50	CFAA	
COC(=O)N1CCC(N[C@@H]2C[C@@H](C)C[C@@H](C)C2)CC1	252487406	WOBIQCBJGXOAHB-IMRBUKKESA-N	268.401	2.632	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC[C@@H](c2nc(C)c(C)s2)C1	262338523	FXKHHKLFMXRROQ-NEPJUHHUSA-N	282.409	2.803	0	50	CFAA	
c1ccc(O[C@H]2CCN(Cc3nccs3)C2)cc1	567107798	RRAQFNWLDOWETL-ZDUSSCGKSA-N	260.362	2.796	0	50	CFAA	
Cc1ccc(C[C@H]2CC(=O)N(Cc3ccco3)C2=O)cc1	85819467	YOLUVGBTNHDCSC-AWEZNQCLSA-N	283.327	2.706	0	50	CFAA	
Cc1cnc(CN2CCC(C(F)(F)F)CC2)cn1	336552633	LPPKLPMGHNYOBK-UHFFFAOYSA-N	259.275	2.559	0	50	CFAA	
Cc1cc(C(=O)O)oc1C(=O)N[C@@H]1CCCC2(CC2)C1	717207849	HMRJPYNLIATPMG-SNVBAGLBSA-N	277.320	2.739	0	50	CFAA	
C[C@@]1(C(=O)O)CCCN1C(=O)[C@H]1CCC=CCCC1	718982230	JEPRAXKUXHREIA-WFASDCNBSA-N	265.353	2.589	0	50	CFAA	
O=C(NCc1ccc(-n2cccc2)cc1)c1ccncc1	4708136	ROKMSAKTHQYAGD-UHFFFAOYSA-N	277.327	2.802	0	50	CFAA	
Nc1ccccc1NC(=O)c1c[nH]nc1-c1ccccc1	2325757696	REXLHOKPSFOUIJ-UHFFFAOYSA-N	278.315	2.911	0	50	CFAA	
C[C@H]1CC[C@@H]2CN=C(N[C@@H](C)c3ccccc3)N2C1	2325863532	MURAETKJBGIUMZ-KCQAQPDRSA-N	257.381	2.807	0	50	CFAA	
COC(=O)Cc1c(C)c2ccc(OC(C)C)cc2oc1=O	489164	FVDNACJNNNZBAQ-UHFFFAOYSA-N	290.315	2.604	0	50	CFAA	biogenic
CCOC(=O)CCCC(=O)c1ccc(OC)cc1	2173739	QQANPCGBZMJMRR-UHFFFAOYSA-N	250.294	2.611	0	50	CFAA	
CCCCOc1ccc(NC(=O)CCC(=O)O)cc1	3115896	JZYQVHOZJIBIOW-UHFFFAOYSA-N	265.309	2.669	0	50	CFAA	
CC(C)c1cccc(Nc2cccn3nnnc23)c1	2356168946	IUGQMPDWGYHEPK-UHFFFAOYSA-N	253.309	2.991	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2ccc(C)o2)c1	4840483	BXSCMXXFJAHKQQ-UHFFFAOYSA-N	259.261	2.627	0	50	CFAA	
COc1ccc(CNC(=O)c2ccccc2C)cc1OC	9995953	SPJXWBYPYHPDEV-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CCC[C@@H](N[C@H](C)COC(C)C)C(=O)OC(C)(C)C	225718170	LKYMWXKOGGARLY-CHWSQXEVSA-N	273.417	2.900	0	50	CFAA	
CC[C@H](C)Oc1ccccc1OCCN1CCOCC1	20639558	FSICHUOXEZULGC-AWEZNQCLSA-N	279.380	2.575	0	50	CFAA	
Cc1cc(S(N)(=O)=O)c(C(C)C)cc1Br	54363384	HHOUHAZTENMKLA-UHFFFAOYSA-N	292.198	2.528	0	50	CFAA	
CC[C@H](COC)NC(=O)N1CC[C@@H](c2ccccc2)[C@H]1C	246098881	IDKPJEBPYPHKKY-FVQBIDKESA-N	290.407	2.999	0	50	CFAA	
Cc1cccc(CC(=O)N(C)C[C@H]2Cc3ccccc3O2)c1	20536327	GZCKXZIFWAQULP-QGZVFWFLSA-N	295.382	3.000	0	50	CFAA	
C[C@H](O)c1nc2cc(-n3cnc4ccccc43)ccc2[nH]1	67673534	UCCZFZLPJWAYHV-JTQLQIEISA-N	278.315	2.955	0	50	CFAA	
Clc1ccc(-n2cnnc2C2CCOCC2)cc1	67818706	ZVLQYTMLXLPLPN-UHFFFAOYSA-N	263.728	2.815	0	50	CFAA	
Fc1cnccc1N1CCN(C2Cc3ccccc3C2)CC1	67754641	YZDWJYVEKQLMOK-UHFFFAOYSA-N	297.377	2.510	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCOc1ccccc1	250528393	BBZUKXPNMHMNNW-BMFZPTHFSA-N	289.375	2.783	0	50	CFAA	
O=C(CCC(F)(F)F)NCCCOC1CCCC1	172918764	ZKYLWXHEUAFSIM-UHFFFAOYSA-N	267.291	2.794	0	50	CFAA	
COCC[C@@H](C)NC(=O)Nc1ccc(Cl)cc1	253392693	FTCOHVQIYQWURX-SECBINFHSA-N	256.733	2.887	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(F)c1	35123389	AQHILEZPERGZON-WDEREUQCSA-N	279.311	2.964	0	50	CFAA	
CC(C)c1ccc(OCn2ccc(C(=O)O)n2)cc1	2535554	NKJLHKVGKCHDOP-UHFFFAOYSA-N	260.293	2.741	0	50	CFAA	
CC(C)[C@H](OC(=O)C1CCC1)C(=O)N1C[C@H](C)C[C@@H](C)C1	229721516	UQTIDPUMPLTPOX-NFAWXSAZSA-N	295.423	2.859	0	50	CFAA	
C[C@H](OC(=O)C1(C)CC1)c1nc2ccccc2n1C	120974103	ZSSDYDOARULHOV-JTQLQIEISA-N	258.321	2.978	0	50	CFAA	
Cc1cccc(-c2cncc(C(=O)NCc3ncc[nH]3)c2)c1	151225096	RPGZOBPEAMVWBX-UHFFFAOYSA-N	292.342	2.710	0	50	CFAA	
Cc1nnsc1CNc1nccc(C2CCCC2)n1	71764518	FRRRRNAXDVYPMJ-UHFFFAOYSA-N	275.381	2.906	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2cccc3nonc23)C1	216510141	FPVLMXVJTXYFEX-CYBMUJFWSA-N	275.352	2.614	0	50	CFAA	
CCCc1cc(CN(C)Cc2cnn(C(C)C)c2)[nH]n1	215297302	JISZGJFNUQKWMQ-UHFFFAOYSA-N	275.400	2.772	0	50	CFAA	
C[C@H](O)C(=O)N1Cc2ccccc2-c2ccccc2C1	156133685	KDYHSHZGUGXDFZ-LBPRGKRZSA-N	267.328	2.577	0	50	CFAA	
CCOc1cc(C(=O)N2CCC[C@@H]([C@H](C)N)C2)ccc1C	156296222	JQPHWTCZMUVGNE-DZGCQCFKSA-N	290.407	2.593	0	50	CFAA	
Cc1ccc2c(CC(=O)N[C@H](C)CC(=O)O)coc2c1C	237617547	NOMDYTYFXCHZMH-SNVBAGLBSA-N	289.331	2.572	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)N1CC[C@H](O)C1(C)C	334152325	MFXPCTVRVFMKDH-JTQLQIEISA-N	282.409	2.560	0	50	CFAA	
CC(C)OCCCNC(=O)c1ccc2ccn(C)c2c1	40309721	QEBMHHNSAALRTN-UHFFFAOYSA-N	274.364	2.723	0	50	CFAA	biogenic
CN(Cc1ccc(Oc2ccccc2)o1)Cc1nncn1C	290144913	KSKCCQDREKQFRG-UHFFFAOYSA-N	298.346	2.832	0	50	CFAA	
COC(=O)c1c[nH]c(SC[C@H]2C[C@H]3CC[C@H]2C3)n1	241126016	JIYPGELCHMNBBZ-LPEHRKFASA-N	266.366	2.725	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2ccc3c(N)cccc32)cc1	137695502	POVICWDTCODJQM-UHFFFAOYSA-N	286.356	2.769	0	50	CFAA	
CC(C)(C)OC(=O)c1cc(Br)ccn1	97682790	FMPJUMRHWYNLBS-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	
Cc1nc(CC(=O)N2CCC[C@]3(CCCO3)CC2)cs1	96180469	AXXJWWFHWCIELT-HNNXBMFYSA-N	294.420	2.556	0	50	CFAA	
Cc1ncsc1CCN(C)[C@@H](C(=O)O)c1ccccc1	95392294	SPRWDIMLCCQVGF-CQSZACIVSA-N	290.388	2.752	0	50	CFAA	
c1ccc2oc(C3CCN(Cc4c[nH]cn4)CC3)nc2c1	97743590	PIVYOGJEKNRBBC-UHFFFAOYSA-N	282.347	2.931	0	50	CFAA	
CCn1nc(-c2cc(C)ccc2Cl)nc1N(C)C	96139562	LGWBLKBUPVMDPZ-UHFFFAOYSA-N	264.760	2.993	0	50	CFAA	
O=C(Nc1ccc[nH]c1=O)N1CCCC[C@H]1c1ccccn1	96137724	RRMUMYMXCRYCAR-AWEZNQCLSA-N	298.346	2.529	0	50	CFAA	
Cc1nc2ccc(-c3nc([C@@H]4CCOC4)no3)cc2o1	96140163	MKLYBKVWNFVJBM-SNVBAGLBSA-N	271.276	2.690	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)N2CC=C(C)CC2)cc1	95525694	YZCUTUFLVTUKCT-UHFFFAOYSA-N	287.363	2.620	0	50	CFAA	
Cc1ncc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)c(C)n1	181087128	VTUVVLCNBCABGC-INIZCTEOSA-N	295.386	2.798	0	50	CFAA	
CC[C@@H](NC(=O)Cc1ccc(C)c(C)c1)[C@H]1C[C@H](O)C1	244794688	QRNSKKZJIHUOEP-BZUAXINKSA-N	275.392	2.512	0	50	CFAA	
CN(CCn1ccc2ccccc21)C[C@H]1CCOC1	244873004	WIFUAAFMVFCXGE-CQSZACIVSA-N	258.365	2.610	0	50	CFAA	
c1csc(CN(Cc2cncn2C2CC2)C2CC2)n1	252499243	RXRWQPGKBCEGKS-UHFFFAOYSA-N	274.393	2.839	0	50	CFAA	
OC1(c2ccc(Cl)cc2)CCN([C@H]2CCCOC2)CC1	584901858	YWHQSNIXAKAGQH-HNNXBMFYSA-N	295.810	2.802	0	50	CFAA	
Cc1cc2n(n1)CCN(c1nnc(-c3ccccc3)s1)C2	670451827	SNPDMOPNRMQSSX-UHFFFAOYSA-N	297.387	2.730	0	50	CFAA	
CC(C)(C)c1nnc(CNC(=O)c2ccsc2)s1	268296448	SDROPXGEKPNELJ-UHFFFAOYSA-N	281.406	2.827	0	50	CFAA	
CC[C@@H](Cc1ccc(Cl)cc1)NCCC(=O)O	1589561097	GJVMYBYBMPPMMW-LBPRGKRZSA-N	255.745	2.725	0	50	CFAA	
O=C(N[C@H](CC1CCCCC1)C(=O)O)[C@@H]1CC[C@H]2C[C@H]2C1	403317365	GBOUVJWUMDPCOF-LJISPDSOSA-N	293.407	2.962	0	50	CFAA	
COC(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1	90514059	MKVJRIRAJCZCQI-UHFFFAOYSA-N	265.309	2.749	0	50	CFAA	in-vitro
O=C(c1cc(Br)cnc1F)C(F)(F)F	306318053	ICGHOBNBVGCYQP-UHFFFAOYSA-N	271.995	2.728	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)N1CC[C@](C)(O)C1	185725034	SRUCTWXPANGOLT-ZDUSSCGKSA-N	268.744	2.637	0	50	CFAA	
C[C@]1(Cc2ccccc2)CCCN1C(=O)c1cn[nH]c1	186226799	RWGGWDXFXCBSGK-MRXNPFEDSA-N	269.348	2.647	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H]2COc3ccc(F)cc32)c1O	170596812	XSZIHAOEBUTILT-CYBMUJFWSA-N	287.290	2.703	0	50	CFAA	
CCc1ccc2c(CN(C)c3ccn(C)n3)cc(=O)oc2c1	170599844	MISQHULIRVJBOC-UHFFFAOYSA-N	297.358	2.725	0	50	CFAA	
C=CC(=O)N1C[C@H](C)Cc2cc(OC)c(OC)cc2[C@H]1C	585141308	SMGFTSPAXKPVEE-VXGBXAGGSA-N	289.375	2.972	0	50	CFAA	
O=C1CCN(C(=O)c2ccoc2C2CC2)C2(CCC2)C1	585125309	NKVNGCQWJZYGAJ-UHFFFAOYSA-N	273.332	2.885	0	50	CFAA	
CCC[C@@]1(C(=O)O)CCCN(Cc2cccc(O)c2)C1	86785187	CHXHIZIIBCYWRN-MRXNPFEDSA-N	277.364	2.859	0	50	CFAA	
CCOC(=O)c1nn(Cc2ccccc2)c(Cl)c1C=O	1083806957	FNFSCTGPMSSRMR-UHFFFAOYSA-N	292.722	2.574	0	50	CFAA	
O=C(O)Cc1cccc(C(=O)NC[C@H]2CCC[C@@H](F)C2)c1	1615046376	BIDDLEBIAIDZCR-GXTWGEPZSA-N	293.338	2.572	0	50	CFAA	
O=C(OC[C@@]12CCC[C@@H]1C2)c1ccc2c(O)ncnc2c1	1650483230	WIZDTTPHGSIZGF-BZNIZROVSA-N	284.315	2.682	0	50	CFAA	
CN(C)c1ncccc1-c1ncc(C(=O)O)cc1Cl	1875246781	MRAAEYACJMNOII-UHFFFAOYSA-N	277.711	2.561	0	50	CFAA	
CCN(C)c1ccnc(NCCc2ccc(N(C)C)cc2)n1	1704311645	ONOZCXHRIZLTTK-UHFFFAOYSA-N	299.422	2.653	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1cccc(N(C)C)c1)C2	1775983352	WDAVNPYLKBBBFW-CZUORRHYSA-N	258.365	2.625	0	50	CFAA	
CC(C)(C)c1ccc(NC(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)cc1	1772806628	ZMPNETUJLFOFFV-BYCMXARLSA-N	288.391	2.829	0	50	CFAA	
CCc1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)csc1C	16580112	BXZJWTNFICCYFJ-UWVGGRQHSA-N	267.394	2.868	0	50	CFAA	
O[C@@]1(c2ccc(F)cc2)CCN(Cc2ccccc2)C1	19799194	FVLVBRMZBPQASS-KRWDZBQOSA-N	271.335	2.919	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1	2389137	IQPQPXUDXQDVMK-NSHDSACASA-N	283.299	2.866	0	50	CFAA	in-vitro
c1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2c[nH]cn2)C3)cc1	253596871	WWFZCGLLWIYDDS-AEFFLSMTSA-N	296.418	2.506	0	50	CFAA	
Cc1nc(C(=O)N2CCc3cc(C(C)C)ccc3C2)no1	1875282362	AJXXTPKCQSDYRW-UHFFFAOYSA-N	285.347	2.700	0	50	CFAA	
C=CC(=O)N[C@@H](Cc1cc(C)ccc1OC)C(C)C	1776000298	RGSAYIYEFWNQKD-AWEZNQCLSA-N	261.365	2.873	0	50	CFAA	
CCOc1ccc(-c2c[nH]c([C@@H]3CCCNC3)n2)cc1	36876483	CVHJRVFWAWHPQH-CYBMUJFWSA-N	271.364	2.942	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2nc3ccccc3[nH]2)C1	97805540	ADKZXAHKMKIPRY-ZDUSSCGKSA-N	273.380	2.954	0	50	CFAA	
N[C@H]1CC[C@H](C(F)(F)F)N(C(=O)CCC2CCCC2)C1	379247107	ZFJSOMJZGRVTHX-NWDGAFQWSA-N	292.345	2.837	0	50	CFAA	
c1cc2c(cc1-c1cc(CN3CCCC3)on1)OCO2	4776609	MATXHIBSRCLDIO-UHFFFAOYSA-N	272.304	2.666	0	50	CFAA	
O=C1COc2ccccc2N1Cc1ccc(F)cc1	9295594	ONLNIXCJLVFFIE-UHFFFAOYSA-N	257.264	2.751	0	50	CFAA	
C[C@H](N[C@H](C)Cn1cnnc1)c1cccc2cccnc12	2325773904	VKXLSBFJKHVODP-OLZOCXBDSA-N	281.363	2.566	0	50	CFAA	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1	38519	RRONHWAVOYADJL-HNNXBMFYSA-N	299.326	2.609	0	50	CFAA	biogenic,in-vitro
O=C1C[C@H](NC2CCCC2)C(=O)N1c1ccc(Cl)cc1	93229	YOXSBUBHYQJYRR-ZDUSSCGKSA-N	292.766	2.504	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1	239944	ZJMWYJHDDYIQBF-ZDUSSCGKSA-N	265.328	2.601	0	50	CFAA	
Cc1cccc(C(=O)NC(=S)Nc2ccccc2O)c1	358610	JXWKXPPTXBUKQV-UHFFFAOYSA-N	286.356	2.827	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NCc1ccc(F)cc1	453053	ZDIPGGCQSBVBIM-GFCCVEGCSA-N	273.307	2.909	0	50	CFAA	
CC(=O)Oc1ccccc1NC(=O)Cc1ccccc1	467034	WPLFHRRZTDGXAR-UHFFFAOYSA-N	269.300	2.793	0	50	CFAA	
CCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1	1052304	WHHZDUNBGPHKKO-UHFFFAOYSA-N	266.772	2.707	0	50	CFAA	
COCCNC(=O)Nc1ccc(Cl)cc1Cl	2161801	CXTPFIASBPSTRV-UHFFFAOYSA-N	263.124	2.761	0	50	CFAA	
Cc1ccc2nc(C3(c4ccccc4)CCNCC3)cn2n1	2356145096	AKILYCLHZJWZKC-UHFFFAOYSA-N	292.386	2.707	0	50	CFAA	
O=C(O)c1c(N2CC(F)C2)noc1-c1ccc(Cl)cc1	2356145308	KVDBGFIWYICMEI-UHFFFAOYSA-N	296.685	2.851	0	50	CFAA	
CCOC(=O)c1n[nH]c2cc(Br)ccc12	2547975	QJWRLFKJCOFQIS-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1	4195912	WZFANJWWGVSNJW-UHFFFAOYSA-N	296.326	2.932	0	50	CFAA	
CCn1c(C)nnc1SCC(=O)NC1CCCCCC1	6741681	HPKBNHDSTSLILD-UHFFFAOYSA-N	296.440	2.538	0	50	CFAA	
CCCOc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C	8714654	VYPPVWCSPOYMBJ-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
N[C@@H]1CC[C@H]2CN(Cc3ncc(-c4ccccc4)s3)C[C@H]12	225616000	UVTCEELAJRNNTR-SOUVJXGZSA-N	299.443	2.979	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)c1ccc(Cl)cc1F	55923274	WRQVMAHZLPCZNJ-VIFPVBQESA-N	271.719	2.636	0	50	CFAA	
CCCCN(Cc1ccccc1F)C(=O)Cc1c[nH]cn1	55227383	NJYWYZLZLNWSEK-UHFFFAOYSA-N	289.354	2.920	0	50	CFAA	
c1ccc(CC2=NN[C@H](c3ccncc3)S2)cc1	22033713	DAZNCYGBMSQQHC-AWEZNQCLSA-N	255.346	2.973	0	50	CFAA	
Cn1nc(C(=O)Nc2ccc(F)cc2)cc1C(F)(F)F	21806809	NAYGXOLYBFDZMO-UHFFFAOYSA-N	287.216	2.830	0	50	CFAA	
COc1ccccc1C[C@H]1CCCN1CCCC(=O)O	116388151	JRUBFAQTHKVIQY-CQSZACIVSA-N	277.364	2.567	0	50	CFAA	
Cc1cnc(NC(=O)c2cn(C)c(=O)c3ccccc23)s1	61719072	CXZDDWQWPVAFFO-UHFFFAOYSA-N	299.355	2.556	0	50	CFAA	
Cc1cnc(CNc2cnn(-c3ccccc3F)c2)o1	345404033	LEASOJAHKAIXCP-UHFFFAOYSA-N	272.283	2.920	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)C1CCCCC1	248159014	WSNYOBKLCDTYEX-LSDHHAIUSA-N	264.413	2.652	0	50	CFAA	
Oc1cccnc1CN1CCC[C@@H]1c1nccs1	20207277	UYWWAJWWAKMFJQ-LLVKDONJSA-N	261.350	2.581	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCCCC(=O)N1)[C@H](C)C1CCCCC1	248672666	GFKIXNDBNQDKEX-KCQAQPDRSA-N	294.439	2.766	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCc2nc3ccccc3[nH]2)n1	67649258	QTBKCYDVPKDUSR-CYBMUJFWSA-N	297.406	2.597	0	50	CFAA	
Fc1ccc(OCc2nc3c4ccccc4ncn3n2)cc1	2806600	HJGXIVZNCUETAN-UHFFFAOYSA-N	294.289	2.996	0	50	CFAA	
Cc1c2ccc(NC(=O)c3ccn(C(C)C)n3)cc2nn1C	355260921	IFPKNYXJVKIZCI-UHFFFAOYSA-N	297.362	2.911	0	50	CFAA	
C[C@@H]1CN([C@H](C)C(=O)NCc2ccccc2Cl)C[C@H]1C	362430582	NXPVYZASVCEBFE-JHJVBQTASA-N	294.826	2.933	0	50	CFAA	
O=C(O)c1cn(-c2ccccc2F)c(=O)c2ccccc12	72220550	MKIWNAYDUPOUPP-UHFFFAOYSA-N	283.258	2.828	0	50	CFAA	
C(=C/[C@H]1CCCN1c1cncc2nncn12)\c1cccs1	368780113	RUHMOFPZFPIIQX-BTDICHCPSA-N	297.387	2.868	0	50	CFAA	
Cc1cc([C@H]2CCCN(c3nc4ccccc4[nH]3)C2)[nH]n1	282136774	ALEACXNXMINFCW-LBPRGKRZSA-N	281.363	2.978	0	50	CFAA	
Oc1nc(/C=C/c2cncs2)nc2c1CCCC2	130110547	UEKZUZFOPKNDTP-AATRIKPKSA-N	259.334	2.688	0	50	CFAA	
C[C@H]1C[C@@H](c2cccnc2)N(C(=O)c2cccc(CO)c2)C1	335759961	XGYQUUPCYYJNIT-GUYCJALGSA-N	296.370	2.797	0	50	CFAA	
CCC[C@@H]1C=CCN1C(=O)c1cc(C(F)F)[nH]n1	426691139	FZPBKNUPPCWZSP-MRVPVSSYSA-N	255.268	2.528	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)N(C)C(=O)CSCC1CC1	221233314	CROUJBPXFRIFQO-NSHDSACASA-N	281.425	2.689	0	50	CFAA	
O=C(c1cncc(Br)c1)C(F)(F)F	82046930	DALOWJQZHSEOII-UHFFFAOYSA-N	254.005	2.589	0	50	CFAA	
CC(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	95670841	JRIWBSVVECUGGL-UHFFFAOYSA-N	259.302	2.705	0	50	CFAA	
C[C@@H](NC(=O)c1ccnn1C)c1ccc2c(c1)CCCC2	97759179	FOULHFWZTRIDSB-GFCCVEGCSA-N	283.375	2.790	0	50	CFAA	
COc1ccccc1CN(C)c1cc([C@H]2CCOC2)ncn1	426599009	STIHEZLBOSHADP-AWEZNQCLSA-N	299.374	2.626	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccc(-c3ccn[nH]3)cc2)nc1	97637832	FUOHMQYPQSPLLJ-UHFFFAOYSA-N	292.342	2.841	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC(C)(C)C1	239412509	SUMAGSKXLZKFKL-RFGFWPKPSA-N	293.407	2.984	0	50	CFAA	
Cc1nnc(NC[C@@H]2CCOc3ccccc3C2)s1	96137546	MWULAJFYJGIQRG-LLVKDONJSA-N	275.377	2.900	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1cccc(Cl)c1	239165094	NLAKBYZOPYGFPE-PKCACUDHSA-N	299.757	2.898	0	50	CFAA	
Cc1cnc(-c2ccc(CN(C)C)cc2)nc1N(C)C	97117536	JQTHSGUFFCRWNW-UHFFFAOYSA-N	270.380	2.580	0	50	CFAA	
Cc1ccnc(NCC2CCN(C3CCCC3)CC2)n1	95380463	FQJOXAKMJHNUFN-UHFFFAOYSA-N	274.412	2.852	0	50	CFAA	
COC1CCN(C(=O)C[C@@H]2CCc3ccccc32)CC1	91782180	WBSXTSQMDRNTMI-AWEZNQCLSA-N	273.376	2.744	0	50	CFAA	
CCC(=O)Nc1ccc(F)c(NC(=O)NC2CCC2)c1	96150328	HSFXSFMEVKCAHT-UHFFFAOYSA-N	279.315	2.848	0	50	CFAA	
Cc1cc(CN(C)[C@@H](C(=O)O)c2cc3ccccc3o2)[nH]n1	95371729	RDBNGEHMPIHQPM-OAHLLOKOSA-N	299.330	2.722	0	50	CFAA	
O=C1[C@H]2[C@H]3[C@@H]4CC[C@H]5[C@H]6[C@H]7C[C@@H]1[C@@H]1[C@H]7[C@H]7[C@H]6[C@H]([C@@H]3[C@@H]7[C@@H]21)[C@H]54	247706577	FMGOPUJIWNKSPC-MYXHUFLUSA-N	278.395	2.707	0	50	CFAA	
O=C1NCCC1(Cc1ccccc1)Cc1ccccc1	601013383	OVOXMEFCFXFELD-UHFFFAOYSA-N	265.356	2.978	0	50	CFAA	
CC(C)[C@@H](NC(=O)C1CC1)c1nc2ccccc2n1C	252496732	PQGJFKXFMAMJMD-CQSZACIVSA-N	271.364	2.797	0	50	CFAA	
Cc1ccccc1Cn1c[n+](Cc2ccc(F)cc2)cn1	252481726	CRABNFOYJMXWHY-UHFFFAOYSA-N	282.342	2.715	0	50	CFAA	
CCN(C)C1(CNC(=O)c2ccc(O)c(F)c2)CCCC1	534637698	NEQIQMBRSHANRZ-UHFFFAOYSA-N	294.370	2.526	0	50	CFAA	
CC[C@@H](NS(=O)(=O)CC1CCCC1)c1ncccc1C	534593061	CTSFLJLHXHPYSJ-CQSZACIVSA-N	296.436	2.951	0	50	CFAA	
Cc1cnc(CN(C)C(=O)N[C@@H](C)C2CCCCC2)[nH]1	534670158	BTHKTQFIGSQKSK-LBPRGKRZSA-N	278.400	2.828	0	50	CFAA	
O=C(CCc1ccncc1)Nc1ccnn1C1CCCC1	729361449	LAJCYGDXGVFCNB-UHFFFAOYSA-N	284.363	2.965	0	50	CFAA	
CCn1c(C)cc2cc(NC(=O)[C@H]3CCOC3)ccc21	823582618	QWBOYGKIKYDALX-LBPRGKRZSA-N	272.348	2.945	0	50	CFAA	
COc1cc(F)c(CN(C)CC2(CO)CCC2)c(F)c1	828685984	OXNAJOQNNYENNA-UHFFFAOYSA-N	285.334	2.568	0	50	CFAA	
CC[C@H](C)Cc1nc(CO)n(CCc2ccccc2)n1	822620056	WGVGQTULKKUCDE-ZDUSSCGKSA-N	273.380	2.602	0	50	CFAA	
CC(C)c1nc(/C=C/c2ccccc2)n(CCO)n1	670454104	JKAMDGOFIBHPPI-CMDGGOBGSA-N	257.337	2.564	0	50	CFAA	
CC(=O)c1ccc(-n2ccnc2)c(Br)c1	42684274	YXCHZUPKBMZDGO-UHFFFAOYSA-N	265.110	2.837	0	50	CFAA	in-vitro
COc1cccc(-c2c[nH]nc2C2CCNCC2)c1	67818593	NBOMJVTUDKWLNM-UHFFFAOYSA-N	257.337	2.552	0	50	CFAA	
O=C(O)c1c(F)cc(Br)cc1Cl	67802618	DKMRNJAOJFCMPT-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
CCc1noc(CC)c1CNC(=O)[C@@H]1CCCO[C@H]1CC	277019119	MQKFGVSSGXCHRY-RISCZKNCSA-N	294.395	2.621	0	50	CFAA	
Cc1nc(Cl)cc(N2CCS[C@@H]3CC[C@H]32)n1	585098934	SKQDWLCIQJBULF-RKDXNWHRSA-N	255.774	2.523	0	50	CFAA	
COCCc1ccccc1NC(=O)c1ccc2nccn2c1	190009500	HILJZADTLUGATD-UHFFFAOYSA-N	295.342	2.776	0	50	CFAA	
CC(C)=CCC[C@@]1(C)NC(=O)N(Cc2cccnc2)C1=O	193682254	AJLVDWPVNDOMMR-MRXNPFEDSA-N	287.363	2.639	0	50	CFAA	
c1cn2cnnc2c(N2CCC[C@H]2CC2CCCC2)n1	656228656	VRYIEEQQCMOAIJ-ZDUSSCGKSA-N	271.368	2.673	0	50	CFAA	
CCCSCC(=O)N1CCCC[C@@H]1CCCOC	1506406740	FYBAJNSYSFXXOP-CYBMUJFWSA-N	273.442	2.937	0	50	CFAA	
C[C@@H](NCc1cccc(C(=O)O)n1)C1=CCCCC1	1506426510	IWQOTHDZDZKKGY-LLVKDONJSA-N	260.337	2.758	0	50	CFAA	
Cc1c(-c2ccccc2)noc1NC(=O)[C@@H]1CCCCN1	1529133083	AOJMGDNZRMPHKH-ZDUSSCGKSA-N	285.347	2.731	0	50	CFAA	
Cc1nsc(NC(=O)N2C[C@H]3C[C@H]3C2)c1Cl	1857531492	DUVOJLCQRIAGQD-KNVOCYPGSA-N	257.746	2.589	0	50	CFAA	
CC(C)[C@@H](C)N(C(=O)c1cnn2ccc(N)cc12)C1CC1	1615615866	SSDRZNWEOQVACB-LLVKDONJSA-N	286.379	2.566	0	50	CFAA	
Cc1n[nH]c(C)c1Cc1nnc2n1-c1ccccc1SC2	1772804079	FLLOPAOFGFAOQQ-UHFFFAOYSA-N	297.387	2.804	0	50	CFAA	
CCCCc1nc(CN2CCC[C@@H]2C2(O)CC2)c(Cl)[nH]1	1772814578	ILXGNSASIDRGHT-GFCCVEGCSA-N	297.830	2.895	0	50	CFAA	
O=C(O)C[C@H](c1ccc(O)cc1)N1Cc2ccccc2C1=O	5770621	KSBYPNQKXURCPV-OAHLLOKOSA-N	297.310	2.564	0	50	CFAA	
Cc1ccsc1/C=c1\sc2nc3ccccc3n2c1=O	12463215	AHHUDCIFWFPQNI-JYRVWZFOSA-N	298.392	2.827	0	50	CFAA	
C[C@H]1CN(C(=O)c2cc(F)c(F)cc2Cl)C[C@@H](C)O1	13152993	KYLLOAGEXHTFRT-OCAPTIKFSA-N	289.709	2.868	0	50	CFAA	
O=C1CCCN1Cc1cccc(F)c1Br	158084833	PETIKMPGPCZFPX-UHFFFAOYSA-N	272.117	2.711	0	50	CFAA	
CCc1cc2c(N3CCC[C@@H](C(=O)O)C3)ncnc2s1	20318786	NEDVBOMMZWQJRU-SECBINFHSA-N	291.376	2.555	0	50	CFAA	
C[C@H](CCO)n1c(C(F)(F)F)nc2cc(N)ccc21	133949118	MBPXXENMXMNZPW-SSDOTTSWSA-N	273.258	2.581	0	50	CFAA	
COc1ncccc1CNc1ncnc2c(F)cccc12	252492415	MLKNGPVLESDRBJ-UHFFFAOYSA-N	284.294	2.785	0	50	CFAA	
O=C(O)c1ccc(CN2CCCCC[C@@H]2CO)cc1Cl	903934055	HUTOGFKRPARJBK-GFCCVEGCSA-N	297.782	2.775	0	50	CFAA	
Cc1ccc2cc(CNCc3nonc3C)ccc2n1	809744412	KFOSNQWOQCPIOT-UHFFFAOYSA-N	268.320	2.524	0	50	CFAA	
COc1ccncc1NC(=O)[C@]1(c2ccccc2)CCCO1	931259935	VACAYHCJXHZDMD-QGZVFWFLSA-N	298.342	2.735	0	50	CFAA	
NC[C@H](O)c1cccc(-c2ccc3c(c2)CCC3)c1	863679045	MJSXYKXLJUNAME-KRWDZBQOSA-N	253.345	2.834	0	50	CFAA	
C[C@@H]1CC2(CC[C@H]1NCCc1ccccc1F)OCCO2	1875298781	NFAVGVCXWBHFII-CZUORRHYSA-N	293.382	2.890	0	50	CFAA	
NCC[C@H]1CCCCN1C(=O)c1cccc(F)c1Cl	165350815	OWWDRDHYMKZZCI-SNVBAGLBSA-N	284.762	2.823	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccc(F)cc1F	71928331	RLOLTMMEEWKLHO-AWEZNQCLSA-N	283.318	2.882	0	50	CFAA	
C[C@H]1[C@@H](CO)CCN1C(=O)c1csc2ccccc12	336539935	BCBOLFVYPFZKBD-WDEREUQCSA-N	275.373	2.744	0	50	CFAA	
Cc1nn(C)c(CN[C@H]2CCc3ccc(O)cc32)c1Cl	895396803	JSJUHQFVZOMYCP-ZDUSSCGKSA-N	291.782	2.865	0	50	CFAA	
c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	241798	ZKSRSKFDFAONDA-UHFFFAOYSA-N	296.370	2.738	0	50	CFAA	
CN(C(=O)CCCCN)c1ccc2ccccc2c1	843364365	FNWKXIRVSDMEBF-UHFFFAOYSA-N	256.349	2.932	0	50	CFAA	
Cc1cnsc1NC(=O)c1n[nH]c2c(C)cccc12	2325869036	WUSPUHVWNRGMPT-UHFFFAOYSA-N	272.333	2.889	0	50	CFAA	
COc1cccc(NS(=O)(=O)c2cccs2)c1	241774	CYNIBOQVRCZPSV-UHFFFAOYSA-N	269.347	2.558	0	50	CFAA	
O=C1c2ccccc2C2=Nc3cc(Cl)ccc3O[C@]12O	371096	LSLSVARDJRKTDM-HNNXBMFYSA-N	285.686	2.738	0	50	CFAA	
CC(C)CNC(=O)c1cccc(NC(=O)c2ccco2)c1	380691	RSWZNECACVNASY-UHFFFAOYSA-N	286.331	2.918	0	50	CFAA	
Cc1ccc(NC(=O)OCCN(C)C)cc1Cl	395376	HJFVQVJNXWQVBM-UHFFFAOYSA-N	256.733	2.759	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)CN1	4241509	XNJSBRAUNMMJTO-CVEARBPZSA-N	281.355	2.881	0	50	CFAA	
O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCC1	4818919	UPFSLVQIPVPNCA-UHFFFAOYSA-N	288.130	2.928	0	50	CFAA	
CCOc1c(CNC)cc(Br)cc1OC	10474696	DQLXWDXRUZPASL-UHFFFAOYSA-N	274.158	2.576	0	50	CFAA	
O=C1C[C@@H](Nc2ccc(F)cc2)C(=O)N1Cc1ccccc1	100496400	GZPWHNNGZRRZSH-OAHLLOKOSA-N	298.317	2.565	0	50	CFAA	
CC(=O)Oc1c(C)cc(CNC2(CO)CCCC2)cc1C	55404157	BDKNZGNBQIPLTK-UHFFFAOYSA-N	291.391	2.623	0	50	CFAA	
CCc1cc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)nc(C)n1	246972461	JBBDZLJQZFYZHL-IMRBUKKESA-N	259.353	2.722	0	50	CFAA	
CCCc1nc(-c2nc(O)c3ccccc3n2)co1	345200380	IWHUJQLXBMOTSW-UHFFFAOYSA-N	255.277	2.943	0	50	CFAA	
Cc1ccc2ccccc2c1CN1CC[C@H](O)C[C@@H]1C(=O)O	65490198	CNNFJQUKBFCFGR-WMLDXEAASA-N	299.370	2.558	0	50	CFAA	
CCS[C@@H](C)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1	67920736	LPHIPDIXSIEASD-JTQLQIEISA-N	293.436	2.758	0	50	CFAA	
CCN(CCC1CC1)C(=O)c1ccc2ccncc2n1	424784683	RJFSVPCASLNYIS-UHFFFAOYSA-N	269.348	2.892	0	50	CFAA	
CCc1onc(C)c1C(=O)N(C)c1nc2ccccc2n1C	120339655	JNLIYTXUPPDCAV-UHFFFAOYSA-N	298.346	2.709	0	50	CFAA	
CC1CCN(CC(=O)NC2CCCCCC2)CC1	1460704	DIMUKEOVQZEJOT-UHFFFAOYSA-N	252.402	2.557	0	50	CFAA	
Cc1[nH]nc(-c2nc(Cc3ccccc3F)no2)c1C	355432536	UOHREDLNCCYIFQ-UHFFFAOYSA-N	272.283	2.806	0	50	CFAA	
Cc1nnc(-c2ccccc2C(N)=O)c2ccccc12	216410125	UVWQYIKAGZUMPG-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)Cc2ccc3c(c2)OCO3)cn1	219157146	KAWQUCZOYBGPFH-GFCCVEGCSA-N	298.342	2.539	0	50	CFAA	
COCc1ccc(CNC[C@H]2CCO[C@@H]2C(C)C)o1	129078206	AHDCPRQBNGEDFS-IUODEOHRSA-N	267.369	2.577	0	50	CFAA	
CCOC(=O)c1cc(Br)c2[nH]cnc2c1	73633883	ZLESNNUDCIVTRG-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
CCCc1cc(NC[C@H](CCC)N(C)C)n2nccc2n1	72174275	JKMLBBKQDLHFAD-AWEZNQCLSA-N	289.427	2.824	0	50	CFAA	
CCOC(=O)Nc1nc2ccc(C(=O)O)cc2s1	87848518	JNCUJEGTIMXVIC-UHFFFAOYSA-N	266.278	2.563	0	50	CFAA	
CCOc1c(Br)c(=O)[nH]c2ccccc12	227163473	JLMSTLQUTGINJR-UHFFFAOYSA-N	268.110	2.689	0	50	CFAA	
Cc1nccc(N[C@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)n1	223159367	KYNYADAXISELGB-UKMLZYKCSA-N	273.380	2.791	0	50	CFAA	
Cc1c(CN2CC[C@H](N)C2)[nH]c2c(Cl)cccc12	426381819	WADDTEGBAFNZMJ-JTQLQIEISA-N	263.772	2.663	0	50	CFAA	
CNC[C@H]1CCN(C(=O)c2cc(Cl)sc2Cl)C1	178988195	AHFFFVKJJYUTJK-SSDOTTSWSA-N	293.219	2.736	0	50	CFAA	
Cc1ncc(C(=O)N(C)[C@H](C)c2cccc(O)c2)c(C)n1	180605194	KIPGUXWIINKGTN-LLVKDONJSA-N	285.347	2.632	0	50	CFAA	
Cc1ccccc1[C@H](C(=O)N1CCC(F)(F)CC1)N(C)C	95372125	YMGTUWHURRLRLU-CQSZACIVSA-N	296.361	2.855	0	50	CFAA	
CC[C@H](Nc1nccc(-c2ccccn2)n1)c1cnn(C)c1	97660606	PQDBQCBMEPXKPY-ZDUSSCGKSA-N	294.362	2.835	0	50	CFAA	
O=C(O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	145334690	VPCNIKOBNYETOG-UHFFFAOYSA-N	286.127	2.992	0	50	CFAA	
FC(F)(F)c1nccc(NCc2ccncc2)n1	92097247	VJGRNMUCOFTRRG-UHFFFAOYSA-N	254.215	2.503	0	50	CFAA	
CC(C)n1nc([C@H]2CCOC2)nc1-c1n[nH]c2ccccc12	97394358	KXJQHHKGJCMMCZ-NSHDSACASA-N	297.362	2.906	0	50	CFAA	
CCOC(=O)[C@@]1(N2CCCCC2)CCC[C@@H](C)C1	96026500	VEMHIJAWDWPELQ-UKRRQHHQSA-N	253.386	2.984	0	50	CFAA	
c1ccc([C@@H](Cc2cnccn2)N2CCCC2)cc1	96026925	RHUANDKOIIKHRB-MRXNPFEDSA-N	253.349	2.856	0	50	CFAA	
CCC[C@H]1CN(c2nccc3ccccc23)C[C@@H]1N	95387888	KMSVZOSDWPBLDG-ZFWWWQNUSA-N	255.365	2.798	0	50	CFAA	
CC1(C)CNC(=O)c2[nH]c(C3=CCCCC3)nc2C1	95520271	GZJFCJLJOQRJOD-UHFFFAOYSA-N	259.353	2.679	0	50	CFAA	
C[C@H]1CN(Cc2cncn2C2CCCCC2)CCCO1	252504541	VJYJJBYMGBPQHQ-AWEZNQCLSA-N	277.412	2.999	0	50	CFAA	
Cn1ccc(NC(=O)c2scnc2C2CCCC2)n1	183860066	CKBYQTVZLYWGHY-UHFFFAOYSA-N	276.365	2.787	0	50	CFAA	
CC(C)[C@H](NC(=O)N1CCCCCC1)c1nccn1C	534649271	MBIMBSJOJNAJRX-ZDUSSCGKSA-N	278.400	2.703	0	50	CFAA	
C[C@H](c1ccc(-c2ccc(C(=O)O)nn2)cc1)N1CCCC1	534590073	YSJGBOPBBBAILC-GFCCVEGCSA-N	297.358	2.999	0	50	CFAA	
CCCc1nc(CNC(=O)[C@@H]2CCCCCN2C)cs1	534673815	CIKSPSMLDALQBP-ZDUSSCGKSA-N	295.452	2.586	0	50	CFAA	
Cc1nccn1C[C@@H](C)N1CCCN(c2ccccc2)CC1	821751148	JZMHBJPAAZHVBS-MRXNPFEDSA-N	298.434	2.792	0	50	CFAA	
CCCO[C@H]1CCCN(C[C@H]2CCCCCN2C)C1	822975659	GRQMHXSSAHAFDW-CVEARBPZSA-N	268.445	2.752	0	50	CFAA	
CCCCNC(=O)N[C@@H](c1ccc(F)cc1)c1ncc[nH]1	585134653	DRIRZBAXQXGGLS-ZDUSSCGKSA-N	290.342	2.738	0	50	CFAA	
Cc1cccc(C[C@@H](C)NC2CSCCSC2)n1	584899488	PADDPJQFUAXROW-GFCCVEGCSA-N	282.478	2.759	0	50	CFAA	
CC[C@@H](NC(=O)c1cccc2cc[nH]c12)c1cnn(C)c1	584887436	VLHXNACLQCXTND-CQSZACIVSA-N	282.347	2.783	0	50	CFAA	
Cc1ccn2c(F)c(-c3ncnn3C(C)(C)C)nc2c1	670442926	OKOJSIHAFBRAFK-UHFFFAOYSA-N	273.315	2.795	0	50	CFAA	
CC[C@@H](C)n1[nH]c(=NC(=O)N2[C@@H](C)CC[C@H]2C)cc1C	408112107	KGSYGISRTBLXNY-UTUOFQBUSA-N	278.400	2.989	0	50	CFAA	
CC(C)(C(=O)O)c1ccc(Br)cc1F	75934427	ODHFDRDHMWQTHI-UHFFFAOYSA-N	261.090	2.950	0	50	CFAA	in-vitro
CCCOc1cccc(C(=O)N(C)[C@H](CO)CC(C)C)c1	170598870	FTFQLFYMNINDBQ-HNNXBMFYSA-N	293.407	2.954	0	50	CFAA	
Cn1nccc1[C@H]1CCC[C@@H](NCc2ccccc2CO)C1	575827073	AKCYAVPSLXNDBR-WMLDXEAASA-N	299.418	2.728	0	50	CFAA	
COCC1(CN[C@@H](C)c2ccc(C)nc2C)CCOCC1	644547573	HJRXMTIJWXUTSW-AWEZNQCLSA-N	292.423	2.792	0	50	CFAA	
CCCCCOCC(=O)N[C@@H](C)c1cc2n(n1)CCCC2	585126936	LTHIGBSJDLURQA-ZDUSSCGKSA-N	293.411	2.603	0	50	CFAA	
CC[C@H](NC(=O)CCc1nnc(C)o1)c1ccccc1	585122337	XFVACCQIBIEEFG-ZDUSSCGKSA-N	273.336	2.578	0	50	CFAA	
C[C@H](CC(=O)NCCc1cnoc1)Cc1cccc(F)c1	585128199	VNRHSULUKHOVQN-LBPRGKRZSA-N	290.338	2.741	0	50	CFAA	
CCn1nccc1-c1ccc([C@H](C)C(=O)O)s1	569868113	SKHGKASGPYYZOH-QMMMGPOBSA-N	250.323	2.820	0	50	CFAA	
C[C@H](C[C@H](O)c1ccc(F)cc1)NC(=O)c1cncs1	766726099	SKEULKWOCQXDTF-SKDRFNHKSA-N	294.351	2.524	0	50	CFAA	
CCOC(CCN[C@H](C)c1cc(OC)ns1)OCC	1615605985	NYOHBFWQZGTCMF-SNVBAGLBSA-N	288.413	2.592	0	50	CFAA	
Cc1cc(N2C[C@H]3[C@H](CN(C)C)[C@H]3C2)c2cc(F)ccc2n1	1506421575	QSFZRPQNFWBBIS-PHZGNYQRSA-N	299.393	2.926	0	50	CFAA	
Cc1cnc(N[C@@H]2CCc3ccccc3C2)nc1N(C)C	1529098918	PNQVAQYDTCNJME-OAHLLOKOSA-N	282.391	2.820	0	50	CFAA	
CCCC[C@@H]1CN(Cc2ccnn2C)C[C@H](C(C)C)O1	1857732756	FKPKFWUADDEUGP-HZPDHXFCSA-N	279.428	2.836	0	50	CFAA	
CC(C)(C)C[C@@H]1CCCN1C(=O)[C@H]1CC[C@@H](N)C1	236629170	YLHNJBOWPHNYOF-XQQFMLRXSA-N	252.402	2.541	0	50	CFAA	
CSCC(=O)Nc1cccc(CN2CCCC2)c1	47452326	IIYFRCIGYMRGRM-UHFFFAOYSA-N	264.394	2.584	0	50	CFAA	
CCCc1nnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)s1	230126608	CRYQUYAUJGAQQB-HBNTYKKESA-N	267.398	2.860	0	50	CFAA	
Cn1ccnc1-c1nnc2n1C1C[C@@H]3CC2C[C@@H](C1)C3	1775979883	OSEFJDHLQXTEDX-JYBOHDQNSA-N	269.352	2.527	0	50	CFAA	
CCN(CC)C(=O)c1cccc(NC(=O)c2ccncc2)c1	12406083	LFVPFMMUDRZZHJ-UHFFFAOYSA-N	297.358	2.816	0	50	CFAA	
O=C(NC1CC1)C1CCN(Cc2cccc(Cl)c2)CC1	16606697	QIWXSKPAJMGPKT-UHFFFAOYSA-N	292.810	2.831	0	50	CFAA	
c1cc(-c2ccc3ncccc3c2)nc(N2CCNCC2)c1	19743139	MNGWROCPBWRZKQ-UHFFFAOYSA-N	290.370	2.706	0	50	CFAA	
Cc1cccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)n1	1857722111	BTTVFLCWRVLACH-OLZOCXBDSA-N	257.337	2.730	0	50	CFAA	
Cc1[nH]nc2ncc(CN3CCc4ccccc43)cc12	356968054	PUSHDYXVKXTVFD-UHFFFAOYSA-N	264.332	2.829	0	50	CFAA	
CCS(=O)(=O)CCN[C@H]1C[C@@H](c2ccccc2)C1(C)C	123152107	YRGPDYJRLDAQHO-GJZGRUSLSA-N	295.448	2.593	0	50	CFAA	
CC(=O)N1CCCC[C@@H]1CC(=O)N(C[C@@H]1C[C@H]1C)C(C)C	241439842	NMQSRCVOJNREEL-VNQPRFMTSA-N	294.439	2.671	0	50	CFAA	
CCOCC(=O)Nc1ccc(Br)cc1F	2734871	HQJSFAGFCXZDGR-UHFFFAOYSA-N	276.105	2.563	0	50	CFAA	
Cc1ccccc1[C@@H](O)CNCc1cccc2c1CCOC2	872223319	GNCVYCUAHQVERX-IBGZPJMESA-N	297.398	2.891	0	50	CFAA	
COC[C@]1(F)CCN(c2ccc3ccccc3n2)C1	1875310092	CSFNBGLRZOCHEQ-HNNXBMFYSA-N	260.312	2.800	0	50	CFAA	
CCOC(=O)N1CCN(C[C@@H](C)c2ccccc2)CC1	55292070	WPIIKCRHNKHBOD-CQSZACIVSA-N	276.380	2.564	0	50	CFAA	
NCC[C@@H]1CN(Cc2c(Cl)cccc2Cl)CCO1	97515082	WIUXZUXFHSXODX-SNVBAGLBSA-N	289.206	2.543	0	50	CFAA	
CC(C)COCCN1CCC[C@H](N2CCCC2)CC1	369513036	YSAKHPGHTQMIIM-INIZCTEOSA-N	268.445	2.609	0	50	CFAA	
CCOC(=O)c1nn2cc(-c3ccc(F)cc3)nc2s1	1857798344	CXQGCQFPBBMXAL-UHFFFAOYSA-N	291.307	2.774	0	50	CFAA	
Cc1ccccc1NCc1nnc2n1CCCCC2	392225	QXPOSYFPGYAEHW-UHFFFAOYSA-N	256.353	2.925	0	50	CFAA	
CC[C@H](C)NC(=O)COc1ccc(Cl)c(C)c1	455364	MNODMMNOXRXAAD-JTQLQIEISA-N	255.745	2.942	0	50	CFAA	
Nc1ncnc2[nH]c(Sc3ccc(Cl)cc3)nc12	542257	YHRBNTRFUBHISO-UHFFFAOYSA-N	277.740	2.740	0	50	CFAA	
C[C@H](C(=O)N1CCCC1)N1C(=O)c2cccc3cccc1c23	1058511	CNURAIUSDXNPDS-GFCCVEGCSA-N	294.354	2.811	0	50	CFAA	
Cn1nccc1C(=O)Nc1cccc(C(F)(F)F)c1	1429178	OIWKXHXUKUSKTC-UHFFFAOYSA-N	269.226	2.691	0	50	CFAA	
O=C(NCCO)N1c2ccccc2Sc2ccccc21	2349553	JBVBFFLUMGFMLH-UHFFFAOYSA-N	286.356	2.991	0	50	CFAA	
CCN(CC)CCOCCOc1ccc(C)cc1	2896306	BVRLYDRGJWBSOZ-UHFFFAOYSA-N	251.370	2.732	0	50	CFAA	
Cc1cc([C@H]2C(=O)CC(=O)C[C@@H]2c2ccccc2)on1	4638401	GZGDWGHQWNZRJL-CZUORRHYSA-N	269.300	2.782	0	50	CFAA	biogenic
NCCCNCCOc1ccc(-c2ccccc2)cc1	4832170	CWEUZHROVCHQRW-UHFFFAOYSA-N	270.376	2.671	0	50	CFAA	
CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1	223288085	ZIPNCQQEGXWACE-UHFFFAOYSA-N	288.800	2.873	0	50	CFAA	
CCCNC(=O)c1cccc(COCC(F)(F)F)c1	2750899	IUWZOPQFYMKHPL-UHFFFAOYSA-N	275.270	2.905	0	50	CFAA	
CN(C)CCN(Cc1ccsc1)C(=O)c1ccco1	55166163	GPIAKSDQGFWDLD-UHFFFAOYSA-N	278.377	2.545	0	50	CFAA	
CN(C[C@@H]1CCCN1C)c1ncc(C(F)(F)F)s1	420639610	SCIWWPMTOKBGHS-QMMMGPOBSA-N	279.331	2.692	0	50	CFAA	
O=C(O)c1cc2cc(-c3ccccc3)ccc2n2nnnc12	170622763	FHFPKOIMEMRPIX-UHFFFAOYSA-N	290.282	2.643	0	50	CFAA	
COC(=O)C[C@H](C)NC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1	248163851	NAOYBDKULNMVRZ-XDTLVQLUSA-N	295.766	2.511	0	50	CFAA	
CCn1nccc1CCN1CCS[C@@H]2CCCC[C@@H]21	253419828	CXAOHTOHMZDYMS-LSDHHAIUSA-N	279.453	2.806	0	50	CFAA	
CCN1CCC(CC(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)CC1	65374835	NZDJXDNHGRHXFH-SJORKVTESA-N	290.451	2.923	0	50	CFAA	
O=Cc1c2c(cc3c1=c1ccccc1=N3)=c1ccccc1=N2	39957465	OTWFDHQTFRXSAK-UHFFFAOYSA-N	282.302	2.602	0	50	CFAA	
O=C(O)c1ccn(COc2c(Cl)cccc2Cl)n1	2535531	AKLRTVPIUOCIJB-UHFFFAOYSA-N	287.102	2.925	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC[C@H]1CO	35215540	JXFWCXAMOMBGLB-KUNBBXKYSA-N	291.435	2.966	0	50	CFAA	
Clc1nc(Cl)c2ncn([C@@H]3CCCCO3)c2n1	4994750	ASNBMEFTEPQHDX-LURJTMIESA-N	273.123	2.832	0	50	CFAA	
CN(C)CC1(NCCCOc2ccccc2)CCC1	281293928	HBXAHZQSMMJVIG-UHFFFAOYSA-N	262.397	2.529	0	50	CFAA	
O=C1CCc2cc(NCc3cncs3)c(F)cc2N1	121831051	SVZMGUSUQCNUOT-UHFFFAOYSA-N	277.324	2.779	0	50	CFAA	
CC1(C)CC[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C1	129729318	WIJKZUSSSPEZEX-ZDUSSCGKSA-N	257.330	2.545	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)c(F)c1	32579455	JOTMBEVJRLPGIZ-UHFFFAOYSA-N	282.315	2.597	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(Cc2nnnn2C2CC2)C1	155240516	YFIXCAYYQBTSOM-UONOGXRCSA-N	297.406	2.694	0	50	CFAA	
COC(=O)c1ccc(F)c(Br)c1F	75914938	SKRVCQHKXUICKH-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	
CO[C@@H](C)CCC(=O)Nc1cccc(C)c1C(C)=O	157871006	NTQJMKWXSUPAMO-NSHDSACASA-N	263.337	2.951	0	50	CFAA	
FC[C@@H]1CN(c2nc3ccccc3s2)CCCO1	334727124	YQCZLISIRXERNN-SNVBAGLBSA-N	266.341	2.861	0	50	CFAA	
Cc1ccccc1NC(=O)N1CC[C@@H](CN2CCCC2)C1	177495492	CGJWJOGPMVRJIG-HNNXBMFYSA-N	287.407	2.945	0	50	CFAA	
C[C@H](c1ccc(-c2nc(N(C)C)ns2)cc1)N(C)C	426604515	OUPRWTQGJIEIAX-SNVBAGLBSA-N	276.409	2.894	0	50	CFAA	
CN(CCc1noc(C2CC2)n1)C(=O)/C=C/c1ccccc1	223395319	OTVWRRPLLMRNAH-JXMROGBWSA-N	297.358	2.661	0	50	CFAA	
C/C(=C\C(=O)N1CCCC[C@@H]1CN)c1ccc(F)cc1	178494512	ZASGJOHHYVRDOL-HBIYDYFMSA-N	276.355	2.569	0	50	CFAA	
O[C@@H]1CCN(c2ccnc(/C=C/C3CCCCC3)n2)C1	97711572	LRDCCNBDTBPCHY-PSKZRQQASA-N	273.380	2.641	0	50	CFAA	
O=Cc1ccnc(C(F)(F)F)c1Br	238582415	PRUZAGCBUGZAPP-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
O=C(Nc1ccc[nH]c1=O)N1CCCC[C@@H]1c1ccccn1	96137725	RRMUMYMXCRYCAR-CQSZACIVSA-N	298.346	2.529	0	50	CFAA	
COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C	97756759	QEZVIPRJZMORTI-ZDUSSCGKSA-N	291.347	2.521	0	50	CFAA	
C[C@H](O)c1cccc(-c2ccc3c(c2)OCCO3)n1	96153391	ZOYQCGRAOKWCSP-JTQLQIEISA-N	257.289	2.573	0	50	CFAA	
CCCc1noc(CN(C)Cc2cc(C(C)C)on2)n1	244707837	KILJLOVMXBVTNX-UHFFFAOYSA-N	278.356	2.766	0	50	CFAA	
CCc1ccc(C(=O)NCC2(COC)CCCC2)[nH]1	534590000	CAIWNWZSKLQBDO-UHFFFAOYSA-N	264.369	2.514	0	50	CFAA	
COc1ncc(CN(C)[C@H]2CCCc3ccccc32)cn1	824851761	DCJPCIVWRRXSSW-INIZCTEOSA-N	283.375	2.995	0	50	CFAA	
CC[C@H](NC(=O)c1ccn(C)c1C)c1cccc(C)n1	584902248	OTLCNFMFOBDLGX-AWEZNQCLSA-N	271.364	2.918	0	50	CFAA	
COc1ccc2[nH]cc(CCNC(=O)[C@H]3CC3(C)C)c2c1	677053317	FCDUSLWPZDAJKI-CQSZACIVSA-N	286.375	2.881	0	50	CFAA	
OC[C@H](O)CSCc1cc(Cl)ccc1Cl	86660942	ICZLXJXCJLFHJD-VIFPVBQESA-N	267.177	2.580	0	50	CFAA	
CCc1nc2cc(N3C(=O)N4CCC[C@@]4(C)C3=O)ccc2o1	272340193	WAYYCQCIIQZPNY-INIZCTEOSA-N	299.330	2.711	0	50	CFAA	
CCCCCCNC(=O)C(F)(F)C1(O)CCCC1	170617890	BFESSUOUDKSUAW-UHFFFAOYSA-N	263.328	2.623	0	50	CFAA	
CC[C@](C)(O)Cc1cn(CC2CCC(F)(F)CC2)nn1	641139212	UPVONAMERBRVAO-ZDUSSCGKSA-N	287.354	2.807	0	50	CFAA	
Cc1nn(C)c2ncc(NC(=O)N3CC[C@@H]3C(C)C)cc12	652304952	UNKSSJJGCRTGGQ-CYBMUJFWSA-N	287.367	2.539	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1ccc2c(c1)OCO2	1529173605	ZHXCJKCSFIMXSC-UHFFFAOYSA-N	274.276	2.526	0	50	CFAA	
Cc1ncc2c(n1)[C@]1(CCCN(c3ncccc3F)C1)CC2	1704356120	VXAOTHXZTRPPOI-QGZVFWFLSA-N	298.365	2.804	0	50	CFAA	
OC1([C@H]2CCCN2C/C=C/c2ccc(F)cc2)CC1	1772810428	MTCQZIDPDGDIMB-BQTXGFLSSA-N	261.340	2.828	0	50	CFAA	
CC(=O)c1cnc(N(C)Cc2sccc2C)nc1C	1772703886	KIEBWONXYWRNTM-UHFFFAOYSA-N	275.377	2.994	0	50	CFAA	
CCc1nc(CCc2ccsc2)n([C@@H]2CCOC2)n1	1772809138	NHNNYIDPSYJHOM-GFCCVEGCSA-N	277.393	2.649	0	50	CFAA	
Cc1nc(-c2ccncc2)ncc1[C@@H](C)NCC1CC1	12198754	KIJDHRXAAAJDEQ-LLVKDONJSA-N	268.364	2.908	0	50	CFAA	
O=C(N1CCCC1)C(O)(c1ccccc1)c1ccccc1	198798	KUWKTKGAFKPXSR-UHFFFAOYSA-N	281.355	2.545	0	50	CFAA	
OCCNc1ncnc2scc(-c3ccc(F)cc3)c12	2889054	JJTGKWLQQDJQEQ-UHFFFAOYSA-N	289.335	2.902	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccccc2O)c(C)c1	20302101	PZKWURBFOVZRME-UHFFFAOYSA-N	277.345	2.810	0	50	CFAA	
Cc1ncc(CN2CCc3nc[nH]c3[C@H]2c2ccccc2)o1	931803709	XXFNUSBEFAPLHX-QGZVFWFLSA-N	294.358	2.854	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H](C)Cc1ccccn1	863982648	XXQBSHPKPPEYOP-AWEZNQCLSA-N	294.402	2.961	0	50	CFAA	
Fc1ccc2nc(N3CC[C@@H]4[C@@H](C3)C4(F)F)[nH]c2c1	1875271990	NUYRFWZMFLCJTC-RKDXNWHRSA-N	267.254	2.793	0	50	CFAA	
O=C(c1ccc2nc(O)[nH]c2c1)N1CC[C@@H]1C1CCCC1	889396546	JHUVXXOEGZGDDW-CQSZACIVSA-N	285.347	2.673	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(C(=O)O)o1	237361248	ZXDCOTPLHFIZNA-MXWKQRLJSA-N	277.320	2.771	0	50	CFAA	
CO[C@H]1COCC[C@@H]1Nc1ncc(Cl)cc1Cl	393854872	ZACFILRGNOBZLC-UWVGGRQHSA-N	277.151	2.604	0	50	CFAA	
c1oc(C2CC2)nc1-c1nc([C@@H]2CCCS2)n[nH]1	2325770749	NEBMNMUNACUSQP-VIFPVBQESA-N	262.338	2.905	0	50	CFAA	
CCN(CC)c1ncc(-c2ccc3nc(C)[nH]c3n2)cn1	2325802034	CTVAVXNRRAKXMW-UHFFFAOYSA-N	282.351	2.570	0	50	CFAA	
O=C(Nc1ccccc1F)[C@H]1CC(=O)N(c2ccccc2)C1	59320	KJXUXBAIWGOTEH-LBPRGKRZSA-N	298.317	2.817	0	50	CFAA	
Cc1cc(OCC(=O)NC[C@@H]2CCCO2)cc(C)c1Cl	133385	KHSOEZLGNRIQII-LBPRGKRZSA-N	297.782	2.631	0	50	CFAA	
COc1ccc(-n2cnc3cc(NC(C)=O)ccc32)cc1	229353	ZCYYKXYODXQBNT-UHFFFAOYSA-N	281.315	2.993	0	50	CFAA	
CCN(CC)CCc1c[nH]c2cccc(OC(C)=O)c12	2539026	WYEVVQJLTXBMPM-UHFFFAOYSA-N	274.364	2.978	0	50	CFAA	in-vitro
O=Cc1c(Sc2ccccc2)nc2ccccn2c1=O	305941	OAPVVLFPLFMDPK-UHFFFAOYSA-N	282.324	2.658	0	50	CFAA	
Cc1ccccc1NC(=O)NCCc1ccncc1	1432794	FVUJPCOCUWPEOE-UHFFFAOYSA-N	255.321	2.754	0	50	CFAA	
CN(C)CCCOC(=O)COc1ccc(C(C)(C)C)cc1	2813704	ZBUBMFFFFSAJCF-UHFFFAOYSA-N	293.407	2.858	0	50	CFAA	
COc1ccc2nc3c(c(C(N)=O)c2c1)CCC[C@@H]3C	6253540	JLGDMVKKUBMVSZ-VIFPVBQESA-N	270.332	2.782	0	50	CFAA	
Clc1ccccc1CN1CCC(C2OCCO2)CC1	110085552	ICYULSOZLUAKJP-UHFFFAOYSA-N	281.783	2.925	0	50	CFAA	
COc1ccc(OC)c2c1[C@H]1CC[C@H]2C1(OC)OC	101049766	VOQUFUJCILABRF-NXEZZACHSA-N	264.321	2.668	0	50	CFAA	
CCNC(=O)C1CCN(Cc2ccccc2Cl)CC1	9063189	XFPNOWIJNCUWCD-UHFFFAOYSA-N	280.799	2.688	0	50	CFAA	
CCCn1nccc1C1CCN(C[C@@H](N)CC(C)C)CC1	414749247	VUVHQWYEPQARAF-INIZCTEOSA-N	292.471	2.846	0	50	CFAA	
COc1ccc(F)cc1[C@H](C(=O)O)N(C)Cc1ccoc1	55403416	BKWUAEOCUBAPLT-CQSZACIVSA-N	293.294	2.685	0	50	CFAA	
CN1CCC(c2cc(=O)[nH]c(CC3=CCCCC3)n2)CC1	23250711	KQKQZXSAHMQVBG-UHFFFAOYSA-N	287.407	2.622	0	50	CFAA	
Cc1ccn(CCc2nc(C3CCCCC3)no2)n1	65372944	ARRBDODIYIUTCP-UHFFFAOYSA-N	260.341	2.865	0	50	CFAA	
O=C1c2cccnc2CN1Cc1ccc(C(F)(F)F)nc1	65434701	DPNKIXJAOPFIIV-UHFFFAOYSA-N	293.248	2.651	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCC2)C[C@@H]1CC(=O)O	1535542473	BUWVJFWNURYXJH-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
Cc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C)c(C)c1	23471810	RUNNMQWVTBLAMJ-NVXWUHKLSA-N	258.409	2.972	0	50	CFAA	
Oc1ccc(-c2cnc3c(Br)cnn3c2)cc1	64512573	XBHIAJWNXVJSAA-UHFFFAOYSA-N	290.120	2.864	0	50	CFAA	in-vivo
COc1cccc([C@H](O)CNC(=O)[C@H]2CCC[C@@H](C)C2)c1	229340283	HFYNIZRZKUEJMR-IVMMDQJWSA-N	291.391	2.671	0	50	CFAA	
COCc1nc(Cc2c(F)cccc2Cl)no1	65530322	ARUMBIYXIRZPHV-UHFFFAOYSA-N	256.664	2.599	0	50	CFAA	
Cc1cccc(NCN2C(=O)c3ccccc3C2=O)c1	62076	JURAJZURSVSKSE-UHFFFAOYSA-N	266.300	2.661	0	50	CFAA	biogenic
COc1ccccc1CNC(=O)[C@@H](C)Oc1ccccc1	30561	JVOHHWKEAAKPPD-CYBMUJFWSA-N	285.343	2.779	0	50	CFAA	
CCOc1cc(C(=O)O)cc(OCC)c1OCC	131517	YCENSLDYFDZUMO-UHFFFAOYSA-N	254.282	2.581	0	50	CFAA	biogenic,in-vitro
Ic1ccc(Oc2ncccn2)cc1	1398404	ACTXYGJBAXDKAS-UHFFFAOYSA-N	298.083	2.874	0	50	CFAA	
Cc1cc(NC(=O)[C@@H](C)N(C)C[C@@H]2CC=CCC2)on1	330814508	COQCBPQJQIUQQI-CHWSQXEVSA-N	277.368	2.598	0	50	CFAA	
C[C@H]1OCC[C@@H]1S(=O)(=O)Cc1c(F)cccc1Cl	126250280	ITPHFOKUHBTENX-PELKAZGASA-N	292.759	2.571	0	50	CFAA	
Cc1ccnc(C2CCN(C(=O)CCc3ccoc3)CC2)n1	363826404	SHZUCFXTQIIQKD-UHFFFAOYSA-N	299.374	2.717	0	50	CFAA	
O=C(c1n[nH]c2c1CCC2)N1CC[C@H](c2ccccc2F)C1	77406403	CXYDBZNNVGVTLO-NSHDSACASA-N	299.349	2.667	0	50	CFAA	
O=C(N=c1cc[nH]cc1F)N[C@@H]1CC[C@H]2CCC[C@H]2C1	332855159	CCMSIKUHSXLJPQ-GRYCIOLGSA-N	277.343	2.733	0	50	CFAA	
O=C(NCC1CCCCCC1)[C@H]1CCc2n[nH]cc2C1	333036274	DEDGCEOFKXRPLF-ZDUSSCGKSA-N	275.396	2.601	0	50	CFAA	
c1cc([C@@H]2CCCCN2c2nc(C3CC3)ns2)n[nH]1	333672400	JDCWNPGNUAPKBF-NSHDSACASA-N	275.381	2.870	0	50	CFAA	
S=C1NCN(c2ccccc2)CN1c1ccccc1	74941354	KTFOZUCIEORERD-UHFFFAOYSA-N	269.373	2.803	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@@H]1C[C@@H]1Cc1ccccc1	263290183	VPJGZRVQSFWESN-DLBZAZTESA-N	286.419	2.514	0	50	CFAA	
c1coc(CCCN[C@@H]2CCOC3(CCOCC3)C2)c1	82121850	VJCQNSOSWGDAOW-CQSZACIVSA-N	279.380	2.530	0	50	CFAA	
Cc1cc(N2CCCN(C(=O)[C@@H]3CC=CCC3)CC2)ccn1	82156150	YIWCRFUGFOUFKB-MRXNPFEDSA-N	299.418	2.785	0	50	CFAA	
COc1cc(Cl)c(I)cc1N	97756589	YAVPMCPZPHTTHT-UHFFFAOYSA-N	283.496	2.535	0	50	CFAA	
Cc1ccnc(N[C@@H](C)CN2CCc3ccccc3C2)n1	95356161	LMACWBDWOIPXQF-AWEZNQCLSA-N	282.391	2.644	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2ncc(F)cc2F)C1	91587161	JDQRSIBRFSFCMD-LLVKDONJSA-N	298.333	2.639	0	50	CFAA	
Cc1ccc(Cl)c(C)c1NC(=O)N[C@@H]1CCOC1	95530876	WQJDJMYXJNHDIW-SNVBAGLBSA-N	268.744	2.867	0	50	CFAA	
Cc1ccc2ncccc2c1CN1CCCC[C@@H]1CC(N)=O	97334261	ZIMNBVNASPGQEL-CQSZACIVSA-N	297.402	2.773	0	50	CFAA	
COc1cc(C)ccc1OCCN(C)C[C@@H]1CCCCO1	244707933	KKJASWAGHFGOMM-HNNXBMFYSA-N	293.407	2.883	0	50	CFAA	
Cc1cccc(CN(C)CCCc2c(C)n[nH]c2C)n1	244884465	YNFNIYLQOFJFAT-UHFFFAOYSA-N	272.396	2.795	0	50	CFAA	
CC1(C)CC(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC(C)(C)N1	243442566	NCPZYLPNNMFMPJ-OBJOEFQTSA-N	278.440	2.848	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H](C2CC2)C1)N[C@@H]1C[C@H]2CC[C@H]1O2	253618452	BAKOGRLBMRCYIU-KJWHEZOQSA-N	278.396	2.574	0	50	CFAA	
NC(=O)c1c(Cl)cc(Cl)cc1OC(F)F	263624170	OBIHKDFYQWGRAV-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
CCCC[C@@H]1CN(CCC(=O)O)Cc2ccccc2O1	299785657	RECVHNNZIRDKKX-CQSZACIVSA-N	277.364	2.915	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)Cc2ccsc2)nc(N)n1	827587183	LJLRHURMCBZKOG-UHFFFAOYSA-N	290.392	2.516	0	50	CFAA	
CC(C)c1cnc(N[C@H]2CCN(C(C)(C)C)C2)nc1	822273331	PTGPIFHNKOPJMZ-ZDUSSCGKSA-N	262.401	2.885	0	50	CFAA	
Cn1c(C2CCN([C@@H]3CCCOC3)CC2)nc2ccccc21	584898826	DOQUHBLSBRGOHX-OAHLLOKOSA-N	299.418	2.932	0	50	CFAA	
COC(=O)c1cc(Br)cnc1C(F)(F)F	140898091	WKTGGZGFWIAWRD-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
Cc1cccc2[nH]c(CNC3CCN(C(C)C)CC3)nc12	170073608	HBSFFXYRZVNPRW-UHFFFAOYSA-N	286.423	2.834	0	50	CFAA	
CCOc1ccccc1CNC(=O)[C@@H]1CCCO[C@H]1C	189933668	VWHNSGXIFVMCRT-GXTWGEPZSA-N	277.364	2.517	0	50	CFAA	
CC(=O)CCCNS(=O)(=O)c1csc2ccccc12	585114597	LENRSIRAXGUKID-UHFFFAOYSA-N	297.401	2.549	0	50	CFAA	
CN(C)C1(C)CCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1	585128425	AYTGEFCGZKYCQH-KKUMJFAQSA-N	278.440	2.755	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2ncoc2-c2ccon2)CC1	585101663	KDYWKPDGSUFCTH-SNVBAGLBSA-N	275.308	2.592	0	50	CFAA	
CN1CCC[C@@H](CSc2ncccc2Cl)C1=O	571226017	HEZIRSMDYGWING-VIFPVBQESA-N	270.785	2.696	0	50	CFAA	
O=C(c1ccc(F)cc1Cl)N1CCC[C@@H](C2(O)CC2)C1	1772819549	OLXNVZDQUJCQDH-SNVBAGLBSA-N	297.757	2.856	0	50	CFAA	
CCCn1nc(C)c(NC(=O)[C@H](C)n2cc(C)cn2)c1C	1529119229	DXCQMFZJQVCUNR-ZDUSSCGKSA-N	289.383	2.615	0	50	CFAA	
CC/C(C)=C/CCN1C[C@@H](O)[C@H](Cc2ccncc2)C1	1704313368	LYMVMZQJASASME-DBPMXWMLSA-N	274.408	2.663	0	50	CFAA	
COc1nc(N[C@H](C)c2ccc(C)nc2)ncc1F	1704312508	SCHAZRQWIZSIHX-SECBINFHSA-N	262.288	2.501	0	50	CFAA	
OC1(CNCc2cc(Cl)cc(Cl)c2)CCOCC1	112717316	DFSYVVJHTRZKAP-UHFFFAOYSA-N	290.190	2.625	0	50	CFAA	
Brc1ccc(NC[C@H]2CCCN2)cc1	6658200	GUBWWONNUJWMOH-LLVKDONJSA-N	255.159	2.613	0	50	CFAA	in-vitro
C[C@H]1C[C@@H](N)CCN1C(=O)CCc1ccc(Cl)s1	237490566	MGSJXSODLXIENC-UWVGGRQHSA-N	286.828	2.672	0	50	CFAA	
COc1ccc(-c2nc(-c3ccon3)no2)c(F)c1	357365175	BTQAOWUHFDTYAO-UHFFFAOYSA-N	261.212	2.539	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccncc1F	1857671377	VQLFMFXLDGNRPB-TUAOUCFPSA-N	262.328	2.777	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)CC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C2	1772819132	FMQUOFKHJVXTCV-XGVLVFDESA-N	289.419	2.576	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	6730651	JWROTKAEAMMUNM-RYUDHWBXSA-N	279.311	2.964	0	50	CFAA	
CC1CCN(C[C@H](O)COc2ccc3c(c2)CCC3)CC1	5614485	XSTHMBMTXNJJIH-KRWDZBQOSA-N	289.419	2.647	0	50	CFAA	
Cc1ccc(-c2noc(CN(C)C(=O)C(C)C)n2)cc1	13957935	XLDOORNPGHIRPM-UHFFFAOYSA-N	273.336	2.659	0	50	CFAA	
CCCN1CCC(NC(=O)c2c(F)cccc2F)CC1	16580422	FHFPCSJABHDOEF-UHFFFAOYSA-N	282.334	2.569	0	50	CFAA	
CC(=O)O[C@H](CCN1CC2CCN1CC2)c1ccccc1	19168199	GFYPZPADZQNBND-QGZVFWFLSA-N	288.391	2.624	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NCC(=O)Nc1ccccc1	233984185	BAALBEJWDMWAIK-UONOGXRCSA-N	278.421	2.889	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(F)cc1	248088815	BTNVJXOYUPKCPZ-HUUCEWRRSA-N	276.355	2.525	0	50	CFAA	
Cn1ccnc1CNc1cc(C2CC2)nc(C2CC2)n1	871069906	BPQAVHZIBNQWBN-UHFFFAOYSA-N	269.352	2.577	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](N2CCCC2=O)C(C)(C)C1	952993252	SODGDEAXVGAVOO-LBPRGKRZSA-N	296.411	2.644	0	50	CFAA	
C=CC(=O)N[C@H](C)c1nnc(-c2cccc(F)c2)s1	1776000379	YRUVBSANSVNJMQ-MRVPVSSYSA-N	277.324	2.707	0	50	CFAA	
O=C(O)c1cccc(N[C@H]2CCC[C@H]2Cc2ccccn2)n1	1776007384	USONEOUGGNIFBM-JSGCOSHPSA-N	297.358	2.998	0	50	CFAA	
O=C(NC1CCN(C2CCCC2)CC1)c1ccsc1	177440720	MONNYMHSVXFGAW-UHFFFAOYSA-N	278.421	2.885	0	50	CFAA	
CC(C)c1ccc(CSc2nnc(CN)n2C)cc1	71373748	QZUFUGXQTJQGFL-UHFFFAOYSA-N	276.409	2.690	0	50	CFAA	
COCc1cc(C)nc2sc3c(=O)oc(C)nc3c12	58675	SXJKTOXHZOOLDU-UHFFFAOYSA-N	276.317	2.561	0	50	CFAA	
CCC(=O)Nc1ccccc1-c1nn2c(C)nnc2s1	4487036	HQUUTNUFQQQCOU-UHFFFAOYSA-N	287.348	2.510	0	50	CFAA	
Cc1sc(NC(=O)c2ccccc2)c(C(N)=O)c1C	38744	DFXDLTKPEXDEQC-UHFFFAOYSA-N	274.345	2.716	0	50	CFAA	
Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1	193389	FLSDHBCPSJYIRP-UHFFFAOYSA-N	273.313	2.523	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CCOC(C)(C)C2)cc1	215873	QVURYMWQDNXJTO-NSHDSACASA-N	263.337	2.839	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)c2cccs2)cc1	249473	GWIZMNGHGMASIR-UHFFFAOYSA-N	267.375	2.535	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1ccccc1F	281393	DDHRPGFXSVENTR-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
CC(C)(C)c1csc(NC(=O)[C@H]2CCCO2)n1	413622	IUVBXWLTPFLBIX-MRVPVSSYSA-N	254.355	2.558	0	50	CFAA	
CCN(CC)C(=O)Cn1c(C(F)(F)F)nc2ccccc21	619722	ZETIYUWKWRMRCV-UHFFFAOYSA-N	299.296	2.924	0	50	CFAA	
CCCCCCNS(=O)(=O)c1ccc(NC(C)=O)cc1	2053109	NZSVNJHEGIKNHK-UHFFFAOYSA-N	298.408	2.504	0	50	CFAA	
COc1ccc2[nH]c(SCCCN(C)C)nc2c1	2903039	CXDGYAPEQYYMOO-UHFFFAOYSA-N	265.382	2.615	0	50	CFAA	
CC(=O)c1cccc(OCC(=O)Nc2ccccc2)c1	3500053	SETVZKSRWLOCMT-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
CCCc1cc(C(=O)NCCc2ccccc2)no1	3908896	PWMNRTLJYVFXIX-UHFFFAOYSA-N	258.321	2.600	0	50	CFAA	
CCC(=O)N[C@@H](C)c1nc(-c2ccccc2C)no1	4998383	JZNROZOOGCXKGE-JTQLQIEISA-N	259.309	2.632	0	50	CFAA	
Cn1nccc1C(=O)Nc1ccc2c3c(cccc13)CC2	6219255	QDGFJDWKLAQLHU-UHFFFAOYSA-N	277.327	2.924	0	50	CFAA	
Cc1cnc(N2CCC[C@@H]2C[C@H](C)O)c(Br)c1	225491551	SXPLJQIKGXRKDD-WDEREUQCSA-N	299.212	2.892	0	50	CFAA	
O=c1c2ccccc2nc2n1CCN2Cc1ccccc1F	9530453	PTNRQYFJKVBADJ-UHFFFAOYSA-N	295.317	2.556	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1	100795422	OXOGBBDZZKVSOW-NUZBWSBOSA-N	291.322	2.820	0	50	CFAA	
C[Si](C)(C)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1	170164865	YABFPHSQTSFWQB-AWEZNQCLSA-N	293.418	2.643	0	50	CFAA	in-vitro
COc1ccc(-c2nc(C)cnc2C)c(OC)c1OC	67820509	IEBPUFFYKZJLFU-UHFFFAOYSA-N	274.320	2.786	0	50	CFAA	
C[C@@H](Oc1ccc2c(c1)OCO2)c1nc(C2CC2)n[nH]1	65460995	AEWCVIWBBBUFRV-MRVPVSSYSA-N	273.292	2.551	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1	75233	JYWSCUFVWRZFDR-LBPRGKRZSA-N	294.738	2.531	0	50	CFAA	biogenic
CCOC(=O)c1ccoc1CN1CCO[C@H]2CCCC[C@H]21	230251092	LDUSDMJRRASQDF-KGLIPLIRSA-N	293.363	2.600	0	50	CFAA	
O=C(O)c1ncc(C(F)(F)F)cc1Br	39325922	DGCOFXUWTIYTNZ-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	
O=S1(=O)CCC[C@@H](Cc2ccc3cc[nH]c3c2)C1	77485616	JBGGMCGZEQOKCV-LBPRGKRZSA-N	263.362	2.535	0	50	CFAA	
CC(C)(O)CCCCOC(=O)/C=C/c1cncc(F)c1	253424923	MLGWJEURRKLAHO-AATRIKPKSA-N	281.327	2.718	0	50	CFAA	
CCOCCC(=O)N[C@H](CC)c1nc2cc(C)ccc2[nH]1	218978169	IPIDODINWBELBR-GFCCVEGCSA-N	289.379	2.865	0	50	CFAA	
O=C(c1ccc(-c2cccc3c2CCNC3)o1)N1CCCC1	71524264	JISUMSBDEFPHQR-UHFFFAOYSA-N	296.370	2.828	0	50	CFAA	
CN(C)C/C=C/C(=O)N[C@@](C)(Cc1ccccc1)C1CC1	493720669	JZKIUCYCUMTSMA-HKMNZKMDSA-N	286.419	2.632	0	50	CFAA	
C[C@H]1C[C@H](c2cccnc2)N(C(=O)c2cccc(CO)c2)C1	335759962	XGYQUUPCYYJNIT-SUMWQHHRSA-N	296.370	2.797	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)CC(C)(C)N1CCCCC1	216418801	XBVHARPJTMILNS-HNNXBMFYSA-N	290.455	2.604	0	50	CFAA	
Nc1ccc(-c2noc(Cc3ccccc3)n2)cc1	35696849	UFLGETHJBVZBOD-UHFFFAOYSA-N	251.289	2.910	0	50	CFAA	
Cc1ncc([C@H](C)N[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)c(C)n1	374573420	CAUQLRPOHXMACT-DDUYRFODSA-N	289.423	2.948	0	50	CFAA	
COc1ccnc(CNC(=O)[C@H](C)CC2CCCC2)c1	338131906	HZKRGZYGAXOHEP-GFCCVEGCSA-N	276.380	2.923	0	50	CFAA	
c1coc(-c2nc(CCn3cnc4ccccc43)no2)c1	41146305	KFXVADLDRFBORB-UHFFFAOYSA-N	280.287	2.922	0	50	CFAA	
CCC(CC)CN[C@H](C)c1cccc(S(=O)(=O)NC)c1	129621444	BFLVZEAHYQTVPI-GFCCVEGCSA-N	298.452	2.682	0	50	CFAA	
CCn1ncc2[nH]c(-c3cccn3-c3ccccn3)nc21	48179188	KPBGVDYSQPTYFS-UHFFFAOYSA-N	278.319	2.632	0	50	CFAA	
COCCOc1ccc(-c2n[nH]c(C3CCC3)n2)cc1	426514546	DGTYVSFAICUPLV-UHFFFAOYSA-N	273.336	2.764	0	50	CFAA	
O=C(N[C@@H](C1CC1)C(F)(F)F)c1noc2c1CCCC2	288558444	KOEKZHNBDPKWJZ-NSHDSACASA-N	288.269	2.624	0	50	CFAA	
Clc1ccccc1OCc1nc([C@@H]2CCOC2)no1	96148519	MKNIEZAKWCONLT-SECBINFHSA-N	280.711	2.806	0	50	CFAA	
CCC[C@@]1(CO)CCCN(C(=O)c2cc(C3CC3)no2)C1	91625818	ICRQHIMLPZEFAB-MRXNPFEDSA-N	292.379	2.567	0	50	CFAA	
CCCSCC(=O)N1CCC[C@@](CO)(CCC)C1	91973709	FEWUZSPCOIKGDU-AWEZNQCLSA-N	273.442	2.531	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)C2CCN(C(C)C)CC2)cn1	95365751	WEVQJBMCKVSMOF-AWEZNQCLSA-N	289.423	2.688	0	50	CFAA	
CC(=O)c1csc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)n1	245426887	LRTYBAKALCUDEO-JZYVYDRUSA-N	264.350	2.720	0	50	CFAA	
FCCCCCN1CCN(C2Cc3ccccc3C2)CC1	244594148	DHHDNYHWWJBPED-UHFFFAOYSA-N	290.426	2.911	0	50	CFAA	
COC(=O)c1cc2cc(Br)c(F)cc2[nH]1	260976743	VBRGCIKCGOXKDV-UHFFFAOYSA-N	272.073	2.856	0	50	CFAA	
O=C(NCCCOC1CCCC1)c1ncoc1C1CC1	293062896	SJIRVOQKPVXJLO-UHFFFAOYSA-N	278.352	2.631	0	50	CFAA	
CC(C)c1cc(CN(C)C(=O)CCCc2cn[nH]c2)no1	584902224	NEQQIANWAJHLQG-UHFFFAOYSA-N	290.367	2.502	0	50	CFAA	
C[C@@H](C(=O)NC1C2CC3CC(C2)CC1C3)n1cccc1	888090875	YIGWLEHTIJCQFK-MGWQBKBZSA-N	272.392	2.990	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC(F)(c2ccccn2)CC1	408522066	CLSNCVYXZLLDQM-UHFFFAOYSA-N	287.338	2.819	0	50	CFAA	
O=C1CN[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1	91682332	LTPOSIZJPSDSIL-JKSUJKDBSA-N	253.301	2.615	0	50	CFAA	in-vitro
c1cncc(O[C@H]2CCN(c3nc4ccccc4o3)C2)c1	301643221	BYLVEXFLHIPOSG-ZDUSSCGKSA-N	281.315	2.881	0	50	CFAA	
CC[C@@H]1NC(=O)N(Cc2ccccc2OC(C)(C)C)C1=O	170592669	FHNCIWZEZQHWHJ-LBPRGKRZSA-N	290.363	2.694	0	50	CFAA	
COc1ccc(CN(C)c2cccc(C)n2)cc1O	170604949	GCSYSWPVYFAQOR-UHFFFAOYSA-N	258.321	2.741	0	50	CFAA	
CC[C@]1(C)CN(c2ncnc3ccc(F)cc23)CCO1	189826293	XLCJXSYKXQREDN-OAHLLOKOSA-N	275.327	2.774	0	50	CFAA	
Cc1ccccc1[C@@H](C(=O)O)N(C)Cc1cscn1	581078292	UHIADJVDISLOOV-ZDUSSCGKSA-N	276.361	2.709	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)N[C@H](CC(=O)O)C2CC2)cc1	767070817	BOUALOBJMHYMIO-XHDPSFHLSA-N	289.375	2.722	0	50	CFAA	
O=C(O)C12CC(C(=O)Nc3ccc(C(F)(F)F)cc3)(C1)C2	1610729839	CVZCAZZCRZLBCX-UHFFFAOYSA-N	299.248	2.899	0	50	CFAA	
O=c1cc(O)nc(S)n1-c1cccc(Cl)c1Cl	1615059430	DGSIJBPAWWBJQF-UHFFFAOYSA-N	289.143	2.534	0	50	CFAA	
Cc1nc(N(C)C)sc1-c1cccc(CC(=O)O)c1	1875250850	MCWNCMIDVWZOEO-UHFFFAOYSA-N	276.361	2.812	0	50	CFAA	
Cc1c(N(C=O)Cc2ccc(C3CC3)cc2)cnn1C	1875325318	LSQHQSWDDWZRIQ-UHFFFAOYSA-N	269.348	2.769	0	50	CFAA	
O=C(CCC1CCN(C2CCSCC2)CC1)NC1CC1	11818642	KLSRKVKUNUGNFK-UHFFFAOYSA-N	296.480	2.653	0	50	CFAA	
CC(=O)O[C@H](C(=O)N[C@H]1CCC[C@H](C)C1)c1ccccc1	19799994	FOOUQJPMSLWYKT-RCBQFDQVSA-N	289.375	2.986	0	50	CFAA	
Cc1cc(Br)c(O)c(Br)n1	19924562	BUEXQMBXOSVCIO-UHFFFAOYSA-N	266.920	2.621	0	50	CFAA	in-vitro
CC[C@H]1CCN(C(=O)NCc2ccc(-n3cccn3)cc2)C1	153688424	JDBWGFXGMULAQZ-AWEZNQCLSA-N	298.390	2.814	0	50	CFAA	
CC(C)n1nccc1CNC[C@@H]1CC(=O)Nc2ccccc21	369858554	XNWSEMYGQRXGFO-ZDUSSCGKSA-N	298.390	2.680	0	50	CFAA	
C[C@@H](c1nc(-c2cccnc2)no1)N1CC[C@@H](C)C1	264935318	RCDWLYBNHWVMAQ-MNOVXSKESA-N	258.325	2.534	0	50	CFAA	
CC[C@@H](O)c1cc(C(=O)Nc2cc(F)ccc2C)no1	901407025	NVSBUSLTFFCKFD-GFCCVEGCSA-N	278.283	2.818	0	50	CFAA	
CC[C@H](C)c1ccc(-c2nc(N3CCNCC3)no2)cc1	823330415	OQEUKEIHHHYADM-LBPRGKRZSA-N	286.379	2.660	0	50	CFAA	
Cc1nnc(Cc2ccc(C(=O)N3CCC3(C)C)cc2)o1	1875293277	KBPLFAODNZDRHS-UHFFFAOYSA-N	285.347	2.593	0	50	CFAA	
O=C(CC1CCNCC1)N1CC[C@H](c2ccccc2F)C1	1875263832	WCHOAXDPAWLCND-AWEZNQCLSA-N	290.382	2.531	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCC[C@H](C(=O)O)CC2)cs1	1875287710	WRTGALXQVRMISF-CMPLNLGQSA-N	281.377	2.820	0	50	CFAA	
COCCOc1ccc(-c2ccc3c(c2)CCN3)cn1	888095697	CFLZVBYYUDGUAZ-UHFFFAOYSA-N	270.332	2.742	0	50	CFAA	
c1ccc2nc(N3CC(Cc4ccoc4)C3)cnc2c1	897350698	JKPLMQBBKURHRN-UHFFFAOYSA-N	265.316	2.902	0	50	CFAA	
Cn1ccc2c(C(=O)N3CC[C@@]4(CO)CCC[C@@H]34)cccc21	899442022	VMWRPGAEXBDBRD-SJLPKXTDSA-N	298.386	2.555	0	50	CFAA	
CN1CCC[C@@H]1CCN[C@H]1CCc2ccccc2C1	299872892	ZDYVYGLUBXDKJC-DLBZAZTESA-N	258.409	2.618	0	50	CFAA	
OC[C@@H]1CCCC[C@H]1N[C@H]1CCOc2ccccc21	300411666	OYXYHSTZPNAVOP-CFVMTHIKSA-N	261.365	2.651	0	50	CFAA	
Cc1cc(NC[C@@H]2CCCCC2(F)F)n2ncnc2n1	391054775	IOYNBFSAJKJYEL-JTQLQIEISA-N	281.310	2.670	0	50	CFAA	
COc1cccc(-c2nc(C(F)(F)F)n(C)n2)c1OC	2100480656	MUTLOVNAYVMGSL-UHFFFAOYSA-N	287.241	2.518	0	50	CFAA	
C[C@H](NC(=O)[C@H]1C=CCC1)c1ccc2n[nH]cc2c1	2325773539	RYTCPIJTPJAWQI-QWRGUYRKSA-N	255.321	2.706	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(NC[C@]3(C)C[C@H]4CC[C@H]3C4)N2C1	2325863544	NOAZYSYNMFGLTJ-HNLJFRNMSA-N	275.440	2.872	0	50	CFAA	
COc1ccc(CNC(=O)c2ccccc2C)cc1	101435	CMWPIIAPPXOPNX-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	biogenic
CCc1ccc(S(=O)(=O)NNc2ccccc2)cc1	284456	RUNAVIFYKPYESD-UHFFFAOYSA-N	276.361	2.554	0	50	CFAA	
CCCOc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C	2091648	XINURALAQUCABZ-UHFFFAOYSA-N	290.315	2.826	0	50	CFAA	biogenic
CO[C@H]1CC[C@H](NC(=O)[C@H](C)n2ccnc2C(C)C)CC1	2356144481	ZTALPVKZYGDQLS-IHRRRGAJSA-N	293.411	2.641	0	50	CFAA	
Cc1ccc(O)c(NC(=O)c2cc3nc(C)cc(C)n3n2)c1	2765308	PTFLTWVZOYNMKT-UHFFFAOYSA-N	296.330	2.612	0	50	CFAA	
CCCCNCCOCCOc1ccccc1F	2981005	SGZPMBZNANRSEZ-UHFFFAOYSA-N	255.333	2.611	0	50	CFAA	
Cc1c(C(=O)O)[nH]c2c1C(=O)C[C@H](c1cccs1)C2	4148935	XRTHRSKIDIWWEJ-MRVPVSSYSA-N	275.329	2.996	0	50	CFAA	
O=C(CCc1nc(-c2ccccc2)no1)Nc1cccnc1	4384118	DOWSRDIKGZYWHI-UHFFFAOYSA-N	294.314	2.703	0	50	CFAA	
CCc1nnc2sc(COc3cccc(C)c3)nn12	4487493	OVYGHKFWPCVLTC-UHFFFAOYSA-N	274.349	2.636	0	50	CFAA	
C[C@H](Sc1nccn1C)C(=O)Nc1ccccc1	4804793	GSRBWMZUZSFNMC-JTQLQIEISA-N	261.350	2.539	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)C)c1nc(-c2ccccc2)no1	4998436	QUZIQADZERLKQV-SNVBAGLBSA-N	273.336	2.960	0	50	CFAA	
Cc1nc(C)n([C@H](C)CC(=O)Nc2ccc(F)cc2)n1	7616315	NCXPQBFCBGQYOO-SECBINFHSA-N	276.315	2.624	0	50	CFAA	
C/C(=C\C(=O)Nc1cccc(CC(=O)O)c1)C1CC1	221928021	WYFZHVGJTXYDER-JXMROGBWSA-N	259.305	2.609	0	50	CFAA	
O=C(Nc1ccc2nc(S)oc2c1)[C@@H]1C[C@H]2CC[C@H]1O2	225434949	MWBACHLXHGTLJV-FXPVBKGRSA-N	290.344	2.623	0	50	CFAA	
COCC1(NC(=O)c2cc(C)c3ccccc3n2)CCC1	347604551	WJVVDDVSRMIRGF-UHFFFAOYSA-N	284.359	2.842	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100293293	GGXJJEQPCDDEBZ-FQUUOJAGSA-N	285.343	2.765	0	50	CFAA	
O=C(CC(=O)c1ccc2c(c1)OCCO2)c1ccccc1	100577290	SNEIZUXDRBBVKM-UHFFFAOYSA-N	282.295	2.914	0	50	CFAA	biogenic
CCC(CC)C(=O)c1c[nH]c(C(=O)NC[C@H]2CCCO2)c1	1403951	IBRFRVLONLZGON-CYBMUJFWSA-N	292.379	2.542	0	50	CFAA	
CCC[C@@H]1COCCN1Cc1ccc(NC(C)=O)cc1	65404619	BPAHRVLKKRDJSG-MRXNPFEDSA-N	276.380	2.646	0	50	CFAA	
Cc1ccccc1C1CC(N[C@@H](C)C(=O)N2CCCC2)C1	134803711	CQGOHNFBKILCKW-FHERZECASA-N	286.419	2.842	0	50	CFAA	
Cc1cccc([C@H](c2nc(C3CC3)n[nH]2)N(C)C)c1	65396269	IDVRHTWRZLVRIE-CYBMUJFWSA-N	256.353	2.642	0	50	CFAA	
Cc1nc2ccccc2n1Cn1nnc2ccccc21	13233594	FFRVPZQSZWBMRD-UHFFFAOYSA-N	263.304	2.595	0	50	CFAA	
Cc1n[nH]cc1NC(=O)N[C@@H](C1CCCC1)C(F)(F)F	127199081	MFVXBTULGQZJDI-JTQLQIEISA-N	290.289	2.961	0	50	CFAA	
O=C(Nc1cnccn1)c1ccc(F)cc1C(F)(F)F	125800091	OCRBSMQDTKOOOQ-UHFFFAOYSA-N	285.200	2.887	0	50	CFAA	
CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1	4413	XSVMFMHYUFZWBK-NSHDSACASA-N	250.342	2.760	0	50	CFAA	biogenic,fda
CCc1ccc(CNC(=O)NCc2cccnc2OC)cc1	252540584	PONBSPGDRRFLAN-UHFFFAOYSA-N	299.374	2.652	0	50	CFAA	
CCc1nnc(CN(C)c2nccc(C3CCCC3)n2)o1	71752523	YPINDRBMXRCXBO-UHFFFAOYSA-N	287.367	2.716	0	50	CFAA	
CCc1ccc(CN(C)CCC2(O)CCCC2)o1	215924508	HDSCTFUZDTWJFF-UHFFFAOYSA-N	251.370	2.969	0	50	CFAA	
O=C(N[C@@H]1CCCSC1)c1c(F)ccc(F)c1F	128178751	TZXMSRVTNPZWIN-SSDOTTSWSA-N	275.295	2.729	0	50	CFAA	
CCCN(Cc1cc(C(C)=O)cn1C)C[C@H]1CCCO1	216088772	AYCTWDOPAVIYKA-MRXNPFEDSA-N	278.396	2.619	0	50	CFAA	
Cc1nn(C)c(N)c1-c1cccc(Br)c1	37409264	OEPHXZOPLCIEJC-UHFFFAOYSA-N	266.142	2.740	0	50	CFAA	
CCc1cc(N[C@H](C)Cn2nc(C)cc2C)n2nccc2n1	72420929	GBGNMLGNKNAXST-GFCCVEGCSA-N	298.394	2.606	0	50	CFAA	
O=C(N[C@@H](Cn1cccn1)c1ccccc1)c1ccoc1	78143911	PZZXTAPSPNFHFM-HNNXBMFYSA-N	281.315	2.647	0	50	CFAA	
Cc1nccc(CN2CCC[C@H]2COc2ccccc2)n1	366855723	GMBGFCLPQCNULI-INIZCTEOSA-N	283.375	2.828	0	50	CFAA	
CCc1ncc(NC(=O)c2nccc3ccccc23)cn1	127130870	BKLUAPGHRKLFGT-UHFFFAOYSA-N	278.315	2.840	0	50	CFAA	
O=C(c1cnn2c1CCCC2)N1CCC[C@@H]1c1ccccn1	72153569	ZBAJOOGSPAVYLD-MRXNPFEDSA-N	296.374	2.592	0	50	CFAA	
CN(C)C(=O)Cc1ccc(Nc2cccc(O)c2)cc1	1174892147	IQZRDHMPHRUJAL-UHFFFAOYSA-N	270.332	2.767	0	50	CFAA	
CCCCN1CCN(C[C@H](O)c2ccccc2)[C@@H](C)C1	239475388	ANXDHFAREHYFSO-RDJZCZTQSA-N	276.424	2.526	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2cccc(C)c2O)C1	77522377	NDVJKWMQFLPIAP-AWEZNQCLSA-N	291.391	2.979	0	50	CFAA	
CC[C@@H]1CN(C(=O)c2ccc(O)c(C)c2)CCN1C(C)C	77287991	XUYGVPKRDOUXAF-OAHLLOKOSA-N	290.407	2.645	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1O2)Nc1cnc2c(c1)CCCC2	333643787	JHVXJABFQUVRFJ-JGGQBBKZSA-N	286.375	2.857	0	50	CFAA	
C[C@@H](NCCSc1ccccc1)[C@H]1CCOC1	128560972	ZVXRJTBOIOVCGY-OLZOCXBDSA-N	251.395	2.793	0	50	CFAA	
O=C(Cc1ccc(Cl)s1)NC[C@H]1CCCC[C@@H]1O	283223968	OHONDUOQNNVCEN-KOLCDFICSA-N	287.812	2.611	0	50	CFAA	
COc1ccc(COc2ccc(O)cc2OC)cc1	40449828	OFTVDVWLBKDHRA-UHFFFAOYSA-N	260.289	2.988	0	50	CFAA	
CC(C)COc1cc(F)cc(-c2nccc(=N)[nH]2)c1	426358807	ATUPPRAFPHKHNX-UHFFFAOYSA-N	261.300	2.730	0	50	CFAA	
O=C(NCCOc1ccc(F)cc1)C1CCCCC1	45857276	XXYUKAQRDIBDET-UHFFFAOYSA-N	265.328	2.901	0	50	CFAA	
O=C(NC[C@H]1CCCC[C@@H]1O)c1ccoc1C(F)(F)F	290529760	YRVIJNZAWYORRT-SCZZXKLOSA-N	291.269	2.579	0	50	CFAA	
CN(C[C@H]1CCOC1)C(=O)Nc1ccc2[nH]ccc2c1	95518032	BWFWTUUMYATKOE-LLVKDONJSA-N	273.336	2.668	0	50	CFAA	
CCCC[C@H](CO)NC(=O)NCCc1ccccc1Cl	426602474	LPGPDHAVMKESCH-CYBMUJFWSA-N	298.814	2.733	0	50	CFAA	
CCCCn1nc(CCSC)nc1CN1CCCC1	95386109	RHLADNGYCGSAHO-UHFFFAOYSA-N	282.457	2.580	0	50	CFAA	
O=C(N[C@@H]1CCCOC1)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	178888357	SJSIVFIEVGQUOL-GBJTYRQASA-N	265.397	2.888	0	50	CFAA	
CC[C@H](Nc1nnc(C(C)(C)C)o1)c1ccnn1C	95355782	SEGODVILWODGSI-VIFPVBQESA-N	263.345	2.664	0	50	CFAA	
CSCCCNc1ncnc2nc(C)cc(C)c12	95379962	RHFRALZBZQWVHT-UHFFFAOYSA-N	262.382	2.807	0	50	CFAA	
CCC[C@@H]1CN(Cc2ccc(OC)c(O)c2)C[C@H]1N(C)C	95497952	XPCYNOYZNWGKOQ-HUUCEWRRSA-N	292.423	2.563	0	50	CFAA	
Cc1ccc(N2CC[C@@H](CNc3ncccn3)C2)cc1	91965822	HBOVXRNHBCCJME-AWEZNQCLSA-N	268.364	2.723	0	50	CFAA	
Fc1cnccc1N1CCC[C@H](OCc2cccnc2)C1	96148364	DHCWRSFYSXPJAY-AWEZNQCLSA-N	287.338	2.801	0	50	CFAA	
COc1ccnc(NC[C@H]2CCN(C3CCCCC3)C2)n1	534648389	LGFHAKOXSRBOCI-CYBMUJFWSA-N	290.411	2.552	0	50	CFAA	
Cc1cc(C)n(CCN(C)Cc2ccc3cc[nH]c3n2)n1	670469494	GQGVSKOVAWFOSX-UHFFFAOYSA-N	283.379	2.508	0	50	CFAA	
Cc1cccc2nc(-c3ncnn3C(C)(C)C)cn12	670437714	IQIDCDQJGUXQEZ-UHFFFAOYSA-N	255.325	2.656	0	50	CFAA	
CCC[C@H]1C=CCN1C(=O)CCc1n[nH]c2c1CCCC2	952968482	LVEBPOMNEYLYON-ZDUSSCGKSA-N	287.407	2.788	0	50	CFAA	
COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)cc2F)c1	85477333	OTLALIDSXJHJRX-UHFFFAOYSA-N	290.246	2.898	0	50	CFAA	in-vitro
CCc1onc(C)c1NC(=O)[C@@H]1CCCO[C@@H]1CC	408474733	NSUXAZVZYWZRBZ-GHMZBOCLSA-N	266.341	2.689	0	50	CFAA	
CCOC(=O)Nc1ccc(OCC2(C(=O)OC)CC2)cc1	408525023	HRMNLRYNGDONOV-UHFFFAOYSA-N	293.319	2.587	0	50	CFAA	
Cc1c(C(F)(F)F)nn(C)c1NC(=O)CC(F)(F)F	186094912	IIYYQXVRTLZQRP-UHFFFAOYSA-N	289.179	2.638	0	50	CFAA	
C[C@@H](NC(=O)C(=O)N(C)Cc1ccccc1)c1ccccc1	170342609	JMQXZOWSLRIZSC-CQSZACIVSA-N	296.370	2.522	0	50	CFAA	
Clc1ccc(NCc2cnn(-c3ccccc3)n2)nc1	170643051	SDWSZBDWANOEAV-UHFFFAOYSA-N	285.738	2.928	0	50	CFAA	
CN1C[C@H](Nc2nc3ccc(Cl)cc3s2)CCC1=O	93429602	YXQOEGMKIXELGT-SECBINFHSA-N	295.795	2.982	0	50	CFAA	
Cn1cnc2ccc(NC(=O)c3noc4c3CCCC4)cc21	1616032449	OVFKQWFQTXBVDX-UHFFFAOYSA-N	296.330	2.692	0	50	CFAA	
Cc1nn(C)c(NC(=O)c2cccn2C)c1-c1ccccc1	1506406356	HGDLHSULCRWEDX-UHFFFAOYSA-N	294.358	2.986	0	50	CFAA	
CCN1C[C@@H](CN(C)c2ccnc3ccccc23)CC1=O	1506425347	AJMRGSMWYWRZSY-CYBMUJFWSA-N	283.375	2.539	0	50	CFAA	
CN1CCCC2(CC1)CCN(c1ncccc1F)CC2	1506414997	JLNMXVZQDCCDAX-UHFFFAOYSA-N	277.387	2.923	0	50	CFAA	
O=C(O)c1sc(Br)nc1C(F)(F)F	15443556	KDDAZSADIUMSBH-UHFFFAOYSA-N	276.033	2.623	0	50	CFAA	in-vitro
O=C(O)c1cc2cc(C(F)(F)F)ccc2c(=O)o1	585671939	IGOGYKGGLSPEPC-UHFFFAOYSA-N	258.151	2.510	0	50	CFAA	
O=[S@](Cc1ccccc1)CC(F)(F)C(F)F	5737197	KIGMDIWZXANGKF-INIZCTEOSA-N	254.248	2.836	0	50	CFAA	
O=C1C=CC(=O)N1Nc1c(Cl)cc(Cl)cc1Cl	5010238	IWTCXJQOACBLIV-UHFFFAOYSA-N	291.521	2.899	0	50	CFAA	
CC(=O)Oc1ccc(OC(C)=O)c2c1[C@@H]1C=C[C@H]2C1	12364610	GHNDBDFQIQQOER-PHIMTYICSA-N	258.273	2.678	0	50	CFAA	
CCOCCCNc1nncc(-c2ccccc2F)n1	12718669	BBIINIZLICFLMN-UHFFFAOYSA-N	276.315	2.516	0	50	CFAA	
Cn1c(-c2cc(Br)ccc2O)n[nH]c1=S	13126571	SLYDYXWQQJZQFZ-UHFFFAOYSA-N	286.154	2.613	0	50	CFAA	
C[C@H]1CCc2c(C(=O)NC3CCN(C)CC3)csc2C1	16580619	QXZIVDGEKNYXCI-NSHDSACASA-N	292.448	2.697	0	50	CFAA	
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCCC1	16603840	YPHNUACSXFIHJS-UHFFFAOYSA-N	286.419	2.957	0	50	CFAA	
CCCOc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1	18060100	SICNNRWEKOBTHA-BETUJISGSA-N	277.364	2.725	0	50	CFAA	
C[C@@]12CN(C(=O)c3ccc4nccn4c3)C[C@@H]1[C@@H]1CC[C@H]2C1	1857532039	IRTPFXRAAZHCTR-PXMRGAAZSA-N	295.386	2.843	0	50	CFAA	
CNc1nc(C)ccc1C(=O)N1CC(c2ccccc2)C1	913428636	CZXYLAAFBWXRJG-UHFFFAOYSA-N	281.359	2.671	0	50	CFAA	
COC[C@H](NC(=O)N[C@@H]1CCC[C@H]1C)c1ccc(C)o1	252581799	MNCUAOXVLWEGLM-RTXFEEFZSA-N	280.368	2.763	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)on1	874638800	XYBSIQLXXDTGIG-MRVPVSSYSA-N	299.252	2.888	0	50	CFAA	
COCc1ccc(CN[C@H]2COc3ccccc3C2)o1	20775834	OQVNDYKXEVBVSQ-CYBMUJFWSA-N	273.332	2.519	0	50	CFAA	
CCCCCN(C[C@@H]1CC2(CC2)C(=O)O1)C(C)C	252479130	AZRFWSAFTPMSOV-ZDUSSCGKSA-N	253.386	2.983	0	50	CFAA	
Fc1ccc(NC(=S)NCCc2c[nH]cn2)cc1Cl	18265835	RDMLLSVCGFVNKP-UHFFFAOYSA-N	298.774	2.731	0	50	CFAA	
FC1(F)C[C@H]1n1ccc(C2=CCC3(CC2)OCCO3)n1	2325783196	BVLXCISDULBTOC-GFCCVEGCSA-N	282.290	2.774	0	50	CFAA	
CC(C)c1noc(CNc2nn(C)c3ccccc23)n1	901507311	FEDPOIVFYITHPC-UHFFFAOYSA-N	271.324	2.692	0	50	CFAA	
COc1ccccc1[C@]1(CC(=O)O)CCOC(C)(C)C1	201890	PEYISLNVIWVSIF-INIZCTEOSA-N	278.348	2.997	0	50	CFAA	biogenic
CCn1c(N)c(C(=O)NCc2ccccc2)sc1=S	203961	OBOKCFHKXAENJD-UHFFFAOYSA-N	293.417	2.811	0	50	CFAA	
CCC(=O)Oc1ccc2oc(C)c(C(=O)OC)c2c1	407212	WFRUZRLUVBNLMS-UHFFFAOYSA-N	262.261	2.843	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1F)c1cccs1	812371	HTMFJYAPNJCNPE-UHFFFAOYSA-N	275.301	2.827	0	50	CFAA	
CN(C)C[C@@H](O)Cn1c2ccccc2c2ccccc21	2193499	PRJKISUGFXPPMT-CYBMUJFWSA-N	268.360	2.717	0	50	CFAA	
C/C=C(\C)C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1	222163705	QSENPSHJVPZRMI-BJMVGYQFSA-N	261.321	2.954	0	50	CFAA	
C[C@@H](NC(=S)NCCN1CCCCC1)c1ccccc1	2872570	GENACJVSBSVXJY-CQSZACIVSA-N	291.464	2.698	0	50	CFAA	
COc1ccc(C[C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1	3156078	PANQQHGRCGEZCM-ULQDDVLXSA-N	275.392	2.521	0	50	CFAA	
Cc1ccccc1NCC(=O)N1CCc2ccccc21	3221545	XBFYCJVRWQGHJO-UHFFFAOYSA-N	266.344	2.996	0	50	CFAA	
CCOc1cc(OCC)c2cc(C(=O)OC)[nH]c2c1	4235106	RKNMNOGSARUPGU-UHFFFAOYSA-N	263.293	2.752	0	50	CFAA	
Fc1ccc(CN2CCC3(CC2)OCCO3)c(Cl)c1	6699478	CISFMVBSPQXMNB-UHFFFAOYSA-N	285.746	2.818	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(CCOc2ccc(C)cc2)C1	6702447	OEAFBQXHXIYMAR-OAHLLOKOSA-N	291.391	2.649	0	50	CFAA	
COC(=O)c1c(C)[nH]c2c1C(=O)C[C@H](c1ccco1)C2	22127027	GCBYENNZRKKIDU-SECBINFHSA-N	273.288	2.615	0	50	CFAA	
COC(=O)Cn1ccc(-c2cccc(-c3nccs3)c2)n1	20206568	KXNLJWJDGZXNKL-UHFFFAOYSA-N	299.355	2.847	0	50	CFAA	
Cc1nc[nH]c1CN(C)Cc1cnn(-c2ccc(F)cc2)c1	67856242	BMRIZVPACFPPLE-UHFFFAOYSA-N	299.353	2.675	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cnns2)[C@H]2CCCC[C@H]21	229354565	DCZHVEOPIKGNBJ-VWYCJHECSA-N	265.382	2.579	0	50	CFAA	
O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccccc1F	108899	GZGXDTIUFTVUCW-CQSZACIVSA-N	299.305	2.587	0	50	CFAA	
CC(C)NC[C@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C	125729442	OOSYBHPKLURJSF-NEPJUHHUSA-N	286.416	2.745	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)s2)C1	328596366	JSOUXMZJVOEGJR-ZRQQLDRUSA-N	298.839	2.873	0	50	CFAA	
COc1ccc(Cl)cc1N1C(=O)CN(CC(C)C)C1=O	328595032	IWUWIPYQYFLVDJ-UHFFFAOYSA-N	296.754	2.773	0	50	CFAA	
O=C1Cc2ccccc2N1C(=O)Nc1ccccc1	71772422	NGJLIRURWJVHCT-UHFFFAOYSA-N	252.273	2.808	0	50	CFAA	
COC[C@H](NC(=O)c1ccc(Cl)s1)c1ccccn1	219269675	DKMMLWIGQKVOGX-JTQLQIEISA-N	296.779	2.914	0	50	CFAA	
Fc1ccc(CN2CCC[C@@H]2c2cccnc2)nc1	336620603	QRCOUFAWHDZPRF-OAHLLOKOSA-N	257.312	2.953	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@@H](C)C(=O)N(C)c2ccccc21	369642779	PCTCQZUMZJGDFM-GFCCVEGCSA-N	298.342	2.847	0	50	CFAA	
Cc1cccc(CNC(=O)C[C@H]2CCCCN2C)c1C	215950153	DLURQGUFRVQFBQ-MRXNPFEDSA-N	274.408	2.794	0	50	CFAA	
C[C@H](C1CC1)N(C(=O)N[C@H]1C[C@@H](C)n2ccnc21)C1CC1	334108005	ZNBWJNMRQWWDLQ-GYSYKLTISA-N	288.395	2.861	0	50	CFAA	
CCOC1(C(=O)N[C@@H]2CCc3c(O)cccc32)CCCC1	285725259	XEORHIIRVWMUKQ-CQSZACIVSA-N	289.375	2.845	0	50	CFAA	
CN(C)c1ccc(-c2cnn([C@@H]3CCCCO3)c2)cn1	426429052	QBNDGLPRKZFIQD-HNNXBMFYSA-N	272.352	2.710	0	50	CFAA	
CCC[C@H](N[C@H](C)CCc1ccc2c(c1)OCO2)C(=O)O	86733758	OPSPEWKHKRHQBV-YPMHNXCESA-N	293.363	2.579	0	50	CFAA	
Cn1nccc1-c1cccc(C(=O)N2CCCCC2)c1	426602389	GTZPJPMLHJMCGA-UHFFFAOYSA-N	269.348	2.713	0	50	CFAA	
COC[C@H](NC(=O)c1ccc2[nH]ccc2c1)c1ccccn1	223959759	DWFNHJYXOHKRGX-INIZCTEOSA-N	295.342	2.680	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1	426537780	WCRVGPBLVQGDQZ-OAHLLOKOSA-N	297.402	2.994	0	50	CFAA	
C[C@H](O)c1nc2ccc(-c3ccc(N(C)C)nc3)cc2[nH]1	426504027	PMUMUPZCWYZFCF-JTQLQIEISA-N	282.347	2.744	0	50	CFAA	
CCc1ccc([C@H](C)NC(=O)N(C)Cc2ncc[nH]2)cc1	426381736	RDVVPZJZZIRRGD-LBPRGKRZSA-N	286.379	2.875	0	50	CFAA	
Cc1ccccc1-c1ncc(CN2CCC[C@@H](N)CC2)cn1	97610114	YVSXLBBSPUUPLR-MRXNPFEDSA-N	296.418	2.765	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)N[C@H](C)[C@H]2CCCO2)cc1	239434019	YWWBFOSDPKMADR-XJKCOSOUSA-N	291.391	2.700	0	50	CFAA	
Cc1ccnc(N[C@H](CCn2cncn2)c2ccccc2)n1	95366104	QEVVFLZKVDJWST-OAHLLOKOSA-N	294.362	2.620	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC[C@@]3(C)[C@@H](C2)C3(F)F)n1	292930954	TUKOEXJHZRSIGT-YPMHNXCESA-N	283.322	2.581	0	50	CFAA	
Cc1nc(C(C)C)ccc1C(=O)N(C)C[C@@H]1CCOC1	293225147	CZDPTIILJYJIAG-ZDUSSCGKSA-N	276.380	2.622	0	50	CFAA	
Cc1cc2cccc(NC(=O)N3CC[C@@H](N(C)C)C3)c2o1	95518454	QTFMAAZXJLLZLH-CYBMUJFWSA-N	287.363	2.909	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CN[C@H]1CCc2[nH]ncc2C1	248428924	SHFLQTBCCIRJEH-QEJZJMRPSA-N	259.397	2.849	0	50	CFAA	
CCOc1ccc([C@H](C)N(C)CCN2CCCC2=O)cc1	244678944	IMVXEYWGGMEICE-AWEZNQCLSA-N	290.407	2.701	0	50	CFAA	
C[C@H](C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)n1cccn1	245343861	WEJIYPHYVXEFTI-DDTOSNHZSA-N	289.766	2.770	0	50	CFAA	
C[C@@H]1c2c(F)cccc2CCN1CCCC(=O)O	299749565	KTSUXZAJQQMUBU-SNVBAGLBSA-N	251.301	2.610	0	50	CFAA	
COc1cccc(-c2cc(CN[C@@H]3CCCOC3)no2)c1	534645468	ZKNVKQNQAKNHOK-CYBMUJFWSA-N	288.347	2.619	0	50	CFAA	
O=C(NCCCOC1CCCC1)[C@@H]1CC12CCC2	534640906	WXEMCUULPZIYAO-ZDUSSCGKSA-N	251.370	2.642	0	50	CFAA	
O=C(NCCCc1ccco1)N1C[C@H]2CC=CC[C@H]2C1	534660344	AAGJQGHNXQSKRO-OKILXGFUSA-N	274.364	2.820	0	50	CFAA	
O=C(C[C@@H]1CCOC1)NC1(C2CCCCC2)CC1	534634824	ZOWLTVSSWBRSNR-LBPRGKRZSA-N	251.370	2.642	0	50	CFAA	
COc1ccccc1-c1ccc(-c2cc[nH]c(=N)n2)cn1	390822260	LYTPOBWXPBQLFW-UHFFFAOYSA-N	278.315	2.627	0	50	CFAA	
Cc1ccc(Cn2ncnc2C2(Cn3ccnc3)CC2)cc1	670455391	PJPQDWCAUYQFNK-UHFFFAOYSA-N	293.374	2.563	0	50	CFAA	
COc1cc(C)c(-c2cnc3n2CCOC3)cc1C	1331225745	WGGFQVOKVIIVPG-UHFFFAOYSA-N	258.321	2.706	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)N1CC[C@@H](c2ncon2)C1	1419498607	QSHLEMWKVLQLAQ-FRRDWIJNSA-N	277.368	2.602	0	50	CFAA	
CCn1ccc(CNC2CCN(c3cccc(C)c3)CC2)n1	952980702	RAHPCHOXTAUSCD-UHFFFAOYSA-N	298.434	2.970	0	50	CFAA	
CC1(C)CC[C@H](O)[C@H](CNC(=O)OC(C)(C)C)C1	1554713307	RJYPENMDGNVPEZ-QWRGUYRKSA-N	257.374	2.698	0	50	CFAA	
Cc1n[nH]cc1CN1CCC[C@H]1c1nc2c(n1C)CCCC2	275436053	FOHDIOJEEKIIBL-INIZCTEOSA-N	299.422	2.668	0	50	CFAA	
O=C(O)Cc1ccc(CN2C[C@H]3CC[C@H](C3)C2)cc1	670467110	YPOYTIQAOBBNMT-GASCZTMLSA-N	259.349	2.546	0	50	CFAA	
Cc1ccc2cc(C(=O)N[C@@H]3CCC[C@H]3CCO)ccc2n1	189102667	FTBWLTCGYAZAHK-XJKSGUPXSA-N	298.386	2.824	0	50	CFAA	
CNC(=O)Cn1cc(N[C@@H](C)[C@H]2CCC(C)=C(C)C2)cn1	583651996	XVHXLTJPEKVJFC-KBPBESRZSA-N	290.411	2.566	0	50	CFAA	
CCOCn1nc(C)c(C[C@H](C)C(=O)N[C@@H](C)CC)c1C	585089509	SLXYIAGTIJPIIH-RYUDHWBXSA-N	295.427	2.587	0	50	CFAA	
O=C(Nc1ccccc1F)[C@H]1CCCN(CC(F)F)C1	585135680	WMPIVVASEZRXHL-JTQLQIEISA-N	286.297	2.741	0	50	CFAA	
Cc1cncc(NS(=O)(=O)Cc2c(F)cccc2F)c1	194600373	CVLQZACDYHUUFU-UHFFFAOYSA-N	298.314	2.610	0	50	CFAA	
Cc1cccc([C@H](O)CNCc2nn(C)c3ccccc23)c1	767928869	XYHUQJPGIMTKKS-GOSISDBHSA-N	295.386	2.705	0	50	CFAA	
Cc1ccc(-c2nnc(SCCC(=O)O)o2)cc1	417810	YTNTXWYECJBDIX-UHFFFAOYSA-N	264.306	2.612	0	50	CFAA	
CCC(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	212609159	PRCHTGQSRJMTGT-SJORKVTESA-N	283.371	2.927	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)OCO2)NCc1cccs1	474537	MCMLPWNSXKPOJR-GQCTYLIASA-N	287.340	2.806	0	50	CFAA	
CC[C@@](C)(O)CNc1cc(-c2cccs2)ncn1	1615057064	RQLUANRCACPZJF-CYBMUJFWSA-N	263.366	2.778	0	50	CFAA	
COc1cc(C(=O)NCc2cscn2)ccc1Cl	122025631	RVNZXWRPCFZURM-UHFFFAOYSA-N	282.752	2.735	0	50	CFAA	
Cc1noc(C)c1C(=O)N1CCO[C@@H](C(C)(C)C)CC1	1615614467	GWSSQOMYRDWSHV-GFCCVEGCSA-N	280.368	2.569	0	50	CFAA	
CCOC(=O)C1=Cc2cc(OC)ccc2C(=O)CC1	5325372	ASWIQZPVHPREKR-UHFFFAOYSA-N	260.289	2.618	0	50	CFAA	
CCCCNC(=O)c1ccccc1Br	5419833	PVEIQVRGXQHPBG-UHFFFAOYSA-N	256.143	2.979	0	50	CFAA	in-vitro
Cc1ccccc1COc1ccc(-c2nnn[nH]2)cc1	12463047	GJASITBRPZLFHK-UHFFFAOYSA-N	266.304	2.754	0	50	CFAA	
CC(=O)N1CCC(N2CCO[C@H](CCCC(C)C)C2)CC1	15072183	ZMNIYEYTHZESNI-QGZVFWFLSA-N	296.455	2.524	0	50	CFAA	
CCCOc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1	16606223	SKUWFSYALUMHKB-UHFFFAOYSA-N	283.375	2.678	0	50	CFAA	
c1cncc(CNCC2CCN(C3CCCC3)CC2)c1	19735506	MATITPVZYUNSTM-UHFFFAOYSA-N	273.424	2.826	0	50	CFAA	
Cc1ccc2ncnc(NC3CCN(C(C)C)CC3)c2n1	1857731586	KROUQOBPWRHKMS-UHFFFAOYSA-N	285.395	2.618	0	50	CFAA	
Cc1ccnc(NC(=O)c2cccc(C(=O)O)n2)c1C1CC1	910682636	LKYBPJMPPDSMQC-UHFFFAOYSA-N	297.314	2.613	0	50	CFAA	
Cc1ccccc1CNC(=O)[C@@H]1Cc2ccccc2CO1	854255685	GXSJCCAMZNCWLR-KRWDZBQOSA-N	281.355	2.753	0	50	CFAA	
Cc1ccc(C)c(CN(C)CCCc2nnco2)c1	1875281669	PFVJWGJMUIEPAK-UHFFFAOYSA-N	259.353	2.751	0	50	CFAA	
C[C@H]1[C@H](NCc2cccc(-c3cnco3)c2)CCN1C	1875319659	MPBSFPVOWVGCPJ-SWLSCSKDSA-N	271.364	2.524	0	50	CFAA	
O=C([C@H]1CCCc2n[nH]cc21)N1CC[C@@H]2CCC[C@@H]2CC1	1875330336	OEWVVRTUUVYBLW-MJBXVCDLSA-N	287.407	2.868	0	50	CFAA	
C=CC(=O)N(Cc1cncs1)[C@H](C1CC1)C(F)(F)F	1875388394	ZKVWVXGZAJHMCR-LLVKDONJSA-N	290.310	2.999	0	50	CFAA	
O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(F)CC1	883200763	QNRPJVCAQBILQK-KGLIPLIRSA-N	262.328	2.686	0	50	CFAA	
CO[C@@]1(c2nnc(-c3cccc(Cl)c3C)o2)CCOC1	886085287	CIYTZWUHSMXMMK-AWEZNQCLSA-N	294.738	2.960	0	50	CFAA	
O=C(O)c1ccccc1OCc1cccn2nccc12	1775988866	NDECYHKMUZSSRP-UHFFFAOYSA-N	268.272	2.612	0	50	CFAA	
CC(C)(CC(=O)N1C[C@@H](N)C2(CCC2)C1)CC(F)(F)F	1775962667	YZIPBCDRHXMCOA-SNVBAGLBSA-N	292.345	2.695	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2Cc2ncccc2C)n[nH]1	408473306	GVFQCQLXTCYFKS-AWEZNQCLSA-N	271.368	2.544	0	50	CFAA	
COc1cc(OC)cc(-c2cccc(CC(=O)O)c2)c1	313551409	SXXMGEMWBJCMPR-UHFFFAOYSA-N	272.300	2.998	0	50	CFAA	
COC(=O)c1ncn2c1CO[C@H](c1ccc(Cl)cc1)C2	643919595	GFCUBTPHWICDLO-LBPRGKRZSA-N	292.722	2.595	0	50	CFAA	
CC(=O)CCC[C@H](C)C(=O)Nc1cccc2c1OCO2	2325806511	GPPTUFQFIHQFII-JTQLQIEISA-N	277.320	2.749	0	50	CFAA	
COc1ccc(-n2nc(C)nc2C[C@H]2CC[C@H]2OC)cc1	2325849705	YJRGPMIOTLTNOH-IUODEOHRSA-N	287.363	2.552	0	50	CFAA	
CC(C)(C)NC[C@@H](O)COc1ccc2ccccc2c1	124629	JBZCAAUCFLMBPV-OAHLLOKOSA-N	273.376	2.968	0	50	CFAA	
O[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1	199260	HVRYXSKVRXPHNJ-LLVKDONJSA-N	259.271	2.662	0	50	CFAA	
Cc1cccc(OC(=O)NC(=O)c2ccccc2)c1	291451	QUIAJLSSFFXTSI-UHFFFAOYSA-N	255.273	2.924	0	50	CFAA	
COc1ccc(NCCn2cnc3ccccc3c2=O)cc1	392071	BLNADEFGBLDNGR-UHFFFAOYSA-N	295.342	2.517	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)Nc1ccc(F)cc1	399797	GZQGYTMQMZWSQQ-UHFFFAOYSA-N	273.267	2.569	0	50	CFAA	
O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccccn1	462866	DXAWFLOBIXOPOF-UHFFFAOYSA-N	275.695	2.697	0	50	CFAA	
Cc1cc(C(=O)NCCc2ccc(Cl)cc2)no1	1053899	KITLDELTDRCMKC-UHFFFAOYSA-N	264.712	2.609	0	50	CFAA	
O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cccs1	4502593	VMFFLYUZRNCLCO-UHFFFAOYSA-N	297.445	2.995	0	50	CFAA	
Cc1csc(NC(=O)[C@@]2(C)CC2(Cl)Cl)n1	4749303	CBHNKHJBWUMGJX-MRVPVSSYSA-N	265.165	2.974	0	50	CFAA	
C[C@H](NC=O)c1nc2ccccc2n1Cc1ccccc1	4809787	VLMPBHWTYAXZNP-ZDUSSCGKSA-N	279.343	2.892	0	50	CFAA	
Brc1ccc(CSc2ncn[nH]2)cc1	6552904	MFKCRIBACYXHRI-UHFFFAOYSA-N	270.155	2.860	0	50	CFAA	
O=C1Nc2c(Cl)ccc(Cl)c2C12OCCCO2	8046714	QQHPYLYRJNZMID-UHFFFAOYSA-N	274.103	2.535	0	50	CFAA	
COc1ccccc1N1C(=O)[C@@H]2CC(C)=C[C@H](C)[C@H]2C1=O	100517887	LSBATRZOYAFSTE-YWPYICTPSA-N	285.343	2.787	0	50	CFAA	
Cc1ccccc1NC(=O)c1sc2nc[nH]c(=O)c2c1C	8682801	CMPOCJSCHUNRAE-UHFFFAOYSA-N	299.355	2.854	0	50	CFAA	
COc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccn1	67871440	JOAZZMZBBGZIDV-UHFFFAOYSA-N	280.331	2.661	0	50	CFAA	
C[C@@H](C(=O)NCc1ccccc1)N1CCC2(CCCC2)C1	174270670	QFJQVDJZUAFXIV-HNNXBMFYSA-N	286.419	2.957	0	50	CFAA	
Cc1ccc(CN2CCN(c3ccncc3F)CC2)cc1	67934264	PZONEOIDDKSMGP-UHFFFAOYSA-N	285.366	2.851	0	50	CFAA	
CCCCN1CCN(C[C@@H](O)c2ccccc2)[C@@H](C)C1	229376874	ANXDHFAREHYFSO-DOTOQJQBSA-N	276.424	2.526	0	50	CFAA	
C[C@H]1CN(Cc2nnc(C3CC3)o2)C[C@@H](c2ccccc2)O1	229484221	GORSVHPEUNIHNQ-WFASDCNBSA-N	299.374	2.909	0	50	CFAA	
Cc1cccc(OC[C@@H](O)CNCCCc2ccccc2)c1	34031831	HEGFPYTUYMSACT-SFHVURJKSA-N	299.414	2.957	0	50	CFAA	
CCOC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1C	166362	NCGLYNLNULEKEH-MDZDMXLPSA-N	283.327	2.832	0	50	CFAA	
CC(C)(C(=O)c1ccc(Br)cc1)n1cncn1	2549695	WQGAEBKFSUUNHZ-UHFFFAOYSA-N	294.152	2.659	0	50	CFAA	
COC(=O)c1ccn(COc2cc(C)c(Cl)c(C)c2)n1	2536976	QCTFCHHPOGLDMK-UHFFFAOYSA-N	294.738	2.976	0	50	CFAA	
C[C@H](NC(=O)CCCN1CCCCC1)c1nccs1	73451109	PYWMFAGBWATDDT-LBPRGKRZSA-N	281.425	2.586	0	50	CFAA	
COc1c(N)ccnc1-c1cccc2cnccc12	216150732	LAWXEAWQDWRKTG-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCN(C(C)C)C(=O)C1	356933112	KYOUGQFSLZNETR-RVDMUPIBSA-N	272.392	2.643	0	50	CFAA	
CCc1cc(NC(=O)c2coc3ccc(OC)cc23)n(C)n1	440628583	XQJWRASPVXYWPR-UHFFFAOYSA-N	299.330	2.990	0	50	CFAA	
CC(C)COc1ccccc1CN(C)C(=O)[C@H]1CCOC1	215931964	YWUBQOAWPFQMSR-HNNXBMFYSA-N	291.391	2.716	0	50	CFAA	
Cc1ccc2c(=O)n([C@H](C)Cc3cnccn3)cnc2c1C	32561751	NXVORDPNXFTJSM-GFCCVEGCSA-N	294.358	2.607	0	50	CFAA	
CCCc1nc(NCc2ccco2)c2cnn(C)c2n1	72174169	PWFCNMIVDDCYAU-UHFFFAOYSA-N	271.324	2.521	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N1CC[C@@H](N)C[C@@H]1C	237583263	RVELEAURWSOQLH-PVUWTNIMSA-N	276.355	2.567	0	50	CFAA	
C[C@@H]1CCN(C(=O)N2CCc3ccsc3C2)C1	334246098	UGFGLBVDSRBREM-SNVBAGLBSA-N	250.367	2.568	0	50	CFAA	
CN(C)C(=O)c1ccc(Oc2ncnc3c2CCCC3)cc1	129150644	SRKLVIALOSFHPE-UHFFFAOYSA-N	297.358	2.850	0	50	CFAA	
CCc1nc(N[C@@H](C)C(=O)O)c2c3c(sc2n1)CCC3	41090238	FUJCRAMMIMVTGZ-ZETCQYMHSA-N	291.376	2.627	0	50	CFAA	
Cc1ccc(CCCNC(=O)C[C@@H]2CCCCN2C)cc1	215771133	LHTBHTKQNRANRO-KRWDZBQOSA-N	288.435	2.918	0	50	CFAA	
Cc1cnc(SCC[C@@H]2CCCCN2C)nc1	340675836	LSOPNOZYANHBLR-LBPRGKRZSA-N	251.399	2.752	0	50	CFAA	
COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1	45952597	MSTHTQPIUXAOAP-SSDOTTSWSA-N	288.130	2.519	0	50	CFAA	
C[C@@H]1CN([C@H]2CCc3c(Cl)cccc32)C[C@H]1C(=O)O	263372193	VRXYIEOOUUBCQL-IUPBHXKESA-N	279.767	2.980	0	50	CFAA	
O=C(C[C@@H]1CCOC1)NCc1csc2c1CCCC2	426421110	KCBMALZLGLTWCL-NSHDSACASA-N	279.405	2.670	0	50	CFAA	
CC(C)OCCCNC(=O)c1ccc2c(c1)CCCO2	426465043	BKRXKQCVDLXFMT-UHFFFAOYSA-N	277.364	2.557	0	50	CFAA	
Cc1nc(CNc2cccc3c2OCCO3)oc1C	176915592	OGGPKLCJZWVWDW-UHFFFAOYSA-N	260.293	2.675	0	50	CFAA	
CCC[C@@]1(CO)CCN(CCOc2ccc(OC)cc2)C1	288876253	QTROMKYGUCVWLZ-QGZVFWFLSA-N	293.407	2.559	0	50	CFAA	
CC(C)OC(=O)c1ccc(Br)c(N)c1	41046602	JLZNYXDDULZOPN-UHFFFAOYSA-N	258.115	2.597	0	50	CFAA	
CC(C)c1csc(CN2CCC[C@@H](N)CC2)n1	97243959	NXZGSCRNCPRVQI-LLVKDONJSA-N	253.415	2.580	0	50	CFAA	
CCc1c(C(=O)N(C)Cc2cnccn2)[nH]c2ccccc12	426419754	KSROUQWMEOBJGF-UHFFFAOYSA-N	294.358	2.793	0	50	CFAA	
c1ccc(CCCNc2nccc(-c3ccccn3)n2)nc1	96130318	MTLKEINARFMDQV-UHFFFAOYSA-N	291.358	2.978	0	50	CFAA	
COc1ncc(-c2cccc([C@@H](C)N(C)C)c2)c(OC)n1	96140252	HHHYDBYZMHMAIC-LLVKDONJSA-N	287.363	2.783	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(C(=O)CCc2ccsc2)C1	91270332	WBXPQWQRQWOFDG-CYBMUJFWSA-N	292.448	2.766	0	50	CFAA	
O[C@@H]1CCCC[C@H]1CNCc1cc(-n2ccnc2)cs1	556173292	HHWABJJYNHKVSV-SWLSCSKDSA-N	291.420	2.575	0	50	CFAA	
Cc1nn(CCNc2nnc(C(C)C)s2)c(C)c1C	822281039	VTGHHNQYNXGDNI-UHFFFAOYSA-N	279.413	2.895	0	50	CFAA	
O=C1CCCCN1CCCC(=O)N1CCC2(CCCC2)C1	827919824	GUYDGUPJRBUOPL-UHFFFAOYSA-N	292.423	2.572	0	50	CFAA	
Nc1cc(=NCC2(c3cccc(F)c3)CCCC2)[nH]cn1	584889568	SXRWOFSDUYBPQD-UHFFFAOYSA-N	286.354	2.544	0	50	CFAA	
CCCn1c(C)nc2cc(NC(=O)[C@H]3CCCO3)ccc21	952971348	DFCLAOLZGLXBAI-OAHLLOKOSA-N	287.363	2.872	0	50	CFAA	
CC(C)(C[C@H]1CCCN(C(=O)C2(C)CCCC2)C1)C(N)=O	408462514	DOCYQYOZZKRJMV-CYBMUJFWSA-N	294.439	2.707	0	50	CFAA	
COc1cccc(N2C(=O)[C@@H](c3ccccc3)N(C)C2=O)c1	170091211	IKMMLZHODWJJIT-OAHLLOKOSA-N	296.326	2.835	0	50	CFAA	
CCN(CC)Cc1ccc(NC(=O)[C@@H]2CCOC2)cc1	170605296	OTMXDCHGIGJOEJ-CQSZACIVSA-N	276.380	2.503	0	50	CFAA	
CC(C)Nc1cccc(C(=O)NC[C@@H]2CCCOC2)c1	170625152	BZAVHBXDTDEKNV-ZDUSSCGKSA-N	276.380	2.663	0	50	CFAA	
O=c1cc[nH]c(/C=C/c2ccc(Cl)cc2F)n1	170602834	JZYMXOASPQZOFJ-DUXPYHPUSA-N	250.660	2.733	0	50	CFAA	
Cc1cccc(OC(=O)C[C@H](C)N2CCCCC2=O)c1	170619560	SGGPSVKBAYSKSO-ZDUSSCGKSA-N	275.348	2.692	0	50	CFAA	
Cn1cc(NC(=O)c2ccc(Oc3ccccc3)cn2)cn1	554598377	PYNOTZBENXMIKQ-UHFFFAOYSA-N	294.314	2.860	0	50	CFAA	
Cc1n[nH]c(C)c1CNc1cc(F)cc(N(C)C)c1	585116812	JGYWPDMWSXMPKJ-UHFFFAOYSA-N	262.332	2.844	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1nc2c(s1)C[C@@H](C)CC2	1775997881	TWZJYWMWVIVOGP-IUCAKERBSA-N	250.367	2.631	0	50	CFAA	
COc1cc(CN2CC[C@@H](C(=O)O)c3ccccc32)ccn1	574703284	CGIFMGLRLSUPDR-CQSZACIVSA-N	298.342	2.669	0	50	CFAA	
CCc1ccc(CCNC(=O)/C=C/c2cocn2)cc1	1615585358	CHJGLVRJCKTWJO-BQYQJAHWSA-N	270.332	2.609	0	50	CFAA	
Cn1ccnc1Sc1nc(C(C)(C)C)ns1	157690648	YLRLMEJIIPPAEB-UHFFFAOYSA-N	254.384	2.720	0	50	CFAA	
CN(C(=O)c1cc(F)cc(F)c1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529167333	GVVGALGNBOKKNE-LMHVJCSRSA-N	295.329	2.586	0	50	CFAA	
CC(C)CCC(=O)N1CC[C@H](C(=O)O)[C@@H]2CCC[C@@H]21	630278743	HPWYLCMOTJGOGB-AVGNSLFASA-N	267.369	2.524	0	50	CFAA	
CO[C@@H]1CCN(C(=O)NC[C@@H]2CCCC(C)(C)C2)C1	459103283	DRLMVZXLXOVKBH-CHWSQXEVSA-N	268.401	2.633	0	50	CFAA	
c1ccc(CO[C@H]2CCCN(c3ccccn3)C2)nc1	1704312870	DCRMMMJESOZTBC-HNNXBMFYSA-N	269.348	2.662	0	50	CFAA	
C[S@](=O)CCCc1noc(-c2ccccc2Cl)n1	585120354	JGMUPWVPDIHRCF-SFHVURJKSA-N	284.768	2.701	0	50	CFAA	
O=C(O)c1ccccc1C(=O)c1ccc(F)cc1F	5553457	YOMFNHXCYPMSOQ-UHFFFAOYSA-N	262.211	2.894	0	50	CFAA	
CC(C)(C)NC(=O)Cc1ccc(Br)cc1	5496266	PFXKHJVHHZDEMO-UHFFFAOYSA-N	270.170	2.906	0	50	CFAA	
CCCN1CCC[C@H]1C(=O)Nc1cccc(-n2cccn2)c1	11774880	VTDCJYIVWDJSRB-INIZCTEOSA-N	298.390	2.685	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N[C@@H](C)[C@@H]1CCCO1	12383316	LVGHWROEOKXUHE-CABZTGNLSA-N	283.755	2.646	0	50	CFAA	
O=C(O)[C@@H](C[C@H]1Cc2ccccc2N1)C(F)(F)F	12958051	REOULSYTKDTIJQ-RKDXNWHRSA-N	259.227	2.676	0	50	CFAA	
CC(C)CC[C@@H](CCC(=O)Nc1ccccn1)C(=O)O	16625798	UTMCTOWSIMEZMP-LBPRGKRZSA-N	278.352	2.937	0	50	CFAA	
CC[C@@H](C)N1CCN(Cc2cc(OC)ccc2OC)CC1	19499928	FYWWOWBQGGLIGK-CQSZACIVSA-N	292.423	2.620	0	50	CFAA	
CN1CC[C@@H](n2ccnc2-c2ccc3ncccc3c2)C1=O	1857699701	VZLBXNPQEDVYRZ-OAHLLOKOSA-N	292.342	2.502	0	50	CFAA	
COc1ccc2c(c1)CN(C(=O)Nc1cccc(C)n1)CC2	122296793	AVXUOACKNKNOMS-UHFFFAOYSA-N	297.358	2.989	0	50	CFAA	
CC(C)c1cc(NC(=O)N(C)Cc2nccs2)no1	266958383	YDLYYOONANYUBY-UHFFFAOYSA-N	280.353	2.918	0	50	CFAA	
CCN(C(=O)c1cc(C2CC2)nn1C)c1cccnc1C	905050985	ANPNWAAHEHRLQB-UHFFFAOYSA-N	284.363	2.668	0	50	CFAA	
Cc1cncc([C@H]2CCCN2Cc2nncs2)c1	931566729	GDBOYQNRVLJVNR-GFCCVEGCSA-N	260.366	2.579	0	50	CFAA	
C[C@H](NCCc1ccc2[nH]ccc2c1)c1cnc[nH]1	1875285448	NKWSZTOZVIPFHG-NSHDSACASA-N	254.337	2.784	0	50	CFAA	
COC(C)(C)c1noc(-c2ccc(Cl)c(O)c2)n1	1875279185	AQGJNCGHYFGPLO-UHFFFAOYSA-N	268.700	2.977	0	50	CFAA	
C[C@H]1CN=C(NCc2ccc3ccccc3c2)N1C	2325771388	HYXXIMZTGCINRL-LBPRGKRZSA-N	253.349	2.619	0	50	CFAA	
O=C1C[C@H](C(=O)N2CC[C@H](C3CCC3)C2)C2(CCC2)C1	2325780016	AJYFAYVQECEAMV-DZGCQCFKSA-N	275.392	2.784	0	50	CFAA	
O=S1(=O)CCC(=Cc2cnc(C3CCC3)o2)CC1	2325802095	HHANYCWDCXIMOR-UHFFFAOYSA-N	267.350	2.534	0	50	CFAA	
Nc1ccc(-c2ccc(Cn3cc(CO)cn3)cc2)c(F)c1	2325843823	QUKSYEWSSHOCMZ-UHFFFAOYSA-N	297.333	2.812	0	50	CFAA	
c1ccc(-c2noc(C[C@@H]3OCCc4ccccc43)n2)nc1	115178233	KAYSCXJIFKBCRL-HNNXBMFYSA-N	293.326	2.988	0	50	CFAA	
COC(=O)c1cc2cc(Br)ccc2o1	87286	ZZDBMDNRQQDSKG-UHFFFAOYSA-N	255.067	2.982	0	50	CFAA	in-vitro
Cc1ccc(S(=O)(=O)n2cnc3ccccc32)c(C)c1	105782	YMYLBGNWDUXSMG-UHFFFAOYSA-N	286.356	2.890	0	50	CFAA	
COC(=O)Cn1c(-c2ccc(OC)cc2)nc2ccccc21	175925	MZBWVYCOGDBQAX-UHFFFAOYSA-N	296.326	2.885	0	50	CFAA	
CCSc1c(O)cnn(C2CCCCC2)c1=O	209242	RKLQDAZYCTVSJU-UHFFFAOYSA-N	254.355	2.566	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1	397913	GFFMJPWPZMZWDP-STQMWFEESA-N	261.321	2.825	0	50	CFAA	
Cc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1	483176	UUMGFAYTIYWESQ-UHFFFAOYSA-N	267.741	2.681	0	50	CFAA	
C=CC(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	2509887	WJZFVBAYCVHWRE-UHFFFAOYSA-N	283.205	2.936	0	50	CFAA	
Cc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)cs1	4196039	KUOKFOGBRORKDR-UHFFFAOYSA-N	288.372	2.591	0	50	CFAA	
CCc1nccn1CCCNC(=O)c1cccc(Cl)c1	10313962	YGGXVNJCTNLDEL-UHFFFAOYSA-N	291.782	2.919	0	50	CFAA	
O=C(COc1ccccc1F)N[C@@H]1C[C@H]2CC[C@H]1C2	106237273	UUHZAQIQSZYORL-GMXVVIOVSA-N	263.312	2.509	0	50	CFAA	
c1ccc(CC[C@@H]2CCCCN2Cc2cc[nH]n2)nc1	20911889	KWRMFERPKASORF-INIZCTEOSA-N	270.380	2.792	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2	252457565	RSAIUINGTSOJFV-XBFCOCLRSA-N	287.359	2.777	0	50	CFAA	
CCCCNc1ccc(C(=O)OCCN(C)C)cc1	1530811	GKCBAIGFKIBETG-UHFFFAOYSA-N	264.369	2.617	0	50	CFAA	biogenic,fda
Cc1cccc2c1[C@H](C)C[C@@H]2N[C@H](C)Cn1cncn1	230126044	ISLPJLLWENTGAM-NFAWXSAZSA-N	270.380	2.813	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)n2cnc3cccc(C)c3c2=O)n1	32573322	WFPJINVRUCWIFG-AWEZNQCLSA-N	296.374	2.779	0	50	CFAA	
COc1ccccc1-c1ccc(-c2cncc(N)c2)nn1	215966774	QHEFEYRVXIKDIU-UHFFFAOYSA-N	278.315	2.796	0	50	CFAA	
CC1(C2CC2)CCN(C(=O)[C@H]2CCCOCC2)CC1	336508093	KVULEHKZRHPMHD-ZDUSSCGKSA-N	265.397	2.842	0	50	CFAA	
CSCCCN1CCCN(c2ccncc2C)CC1	77555074	XEXJICLDAJXJRZ-UHFFFAOYSA-N	279.453	2.655	0	50	CFAA	
COc1ccc(C)cc1CCN[C@H]1CCCc2c1cnn2C	178420505	IWXKSMFEASGSAL-INIZCTEOSA-N	299.418	2.947	0	50	CFAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)NCc1cc(C)on1	96165447	YCEXJDNLOYOAML-SNVBAGLBSA-N	291.355	2.781	0	50	CFAA	
Cc1nc(CCNc2ncnc3onc(C)c23)sc1C	95365444	ZOHZOGPWLNFKDN-UHFFFAOYSA-N	289.364	2.654	0	50	CFAA	
NCc1ccc(NC(=O)NCCCC[C@H]2CCCO2)cc1	97463725	OJBMIELDHXDUBS-HNNXBMFYSA-N	291.395	2.616	0	50	CFAA	
c1ccc([C@H](Cc2cnccn2)N2CCCC2)cc1	96026926	RHUANDKOIIKHRB-INIZCTEOSA-N	253.349	2.856	0	50	CFAA	
Cc1noc(C)c1CN(C)C[C@H]1CC(c2ccccc2)=NO1	244641241	GLXWJOSPGWYJOT-OAHLLOKOSA-N	299.374	2.916	0	50	CFAA	
C[C@H]1[C@]23[C@H]4[C@H]5[C@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@@H]%11[C@@H]%12[C@H]%10[C@@H]8[C@@H]6[C@H]%12[C@H]5[C@H]%112)[C@]13[C@@H]9[C@@H]74	257355992	FBQPEZTUSHDPHE-CTYKEOICSA-N	286.418	2.850	0	50	CFAA	
Cc1noc(-c2cc3n(n2)C[C@@H](c2ccccc2)OC3)n1	263615175	BAAFWDVUJIDBPF-AWEZNQCLSA-N	282.303	2.513	0	50	CFAA	
CCCCOc1ccc(C)cc1-c1nc(C(=O)O)nn1C	534676687	SQBMAEFVLVEEBQ-UHFFFAOYSA-N	289.335	2.668	0	50	CFAA	
CCC[C@@H](CNC(=O)c1ccc(C)n1C(F)F)N(C)C	534662408	LZNBEXUBPYWACT-NSHDSACASA-N	287.354	2.652	0	50	CFAA	
O[C@H]1CC[C@H](N[C@@H]2CCCOc3ccc(F)cc32)CC1	577639816	XUFBAWQVGHKWPO-UMVBOHGHSA-N	279.355	2.933	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1CCCNC(=O)C1	670448652	YXUFQCZFBMQLPZ-RIYZIHGNSA-N	250.386	2.501	0	50	CFAA	
CSc1ncc(CN2CCC3(CCCC3)C2)cn1	670439130	WPADTAQKJSLGPR-UHFFFAOYSA-N	263.410	2.965	0	50	CFAA	
CC(C)=CC(=O)NC[C@@H]1CCCCN(C(=O)C=C(C)C)C1	408517362	CTVRPMBACKNQFB-HNNXBMFYSA-N	292.423	2.664	0	50	CFAA	
O=C1CN[C@@H](c2ccccc2)c2ccc(Cl)cc2N1	170091836	BUBLTOSFWMKXAI-HNNXBMFYSA-N	272.735	2.971	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2C[C@H](N)C23CCC3)c(C(C)C)n1	1615555317	QYYKGRAEESJWLY-KBPBESRZSA-N	287.407	2.513	0	50	CFAA	
Cc1ccc(OC2CN(c3nc(C)cnc3C)C2)cc1	1506422960	RXGXVCHMGUUZBV-UHFFFAOYSA-N	269.348	2.669	0	50	CFAA	
C1CC[C@H]2CN(Cc3nc(C4CC4)no3)CC[C@H]2C1	225259751	COLXRMGKEGDIFK-YPMHNXCESA-N	261.369	2.959	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N[C@H](C)c2ccsc2)o1	1857706736	OYDHSXJZPVKRTH-SECBINFHSA-N	263.318	2.501	0	50	CFAA	
Cc1ccc2c(C)cc(N3CC(C(=O)O)C3)nc2c1C	1704324525	AGIMJNPMVQJNKH-UHFFFAOYSA-N	270.332	2.681	0	50	CFAA	
O=C1CCCc2occ(C(=O)N3C4CCC3CC4)c21	580280571	BVHGVIWFHDCWND-UHFFFAOYSA-N	259.305	2.566	0	50	CFAA	
CN1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1	5041441	FOEFUADOPACJMA-UHFFFAOYSA-N	285.750	2.695	0	50	CFAA	
CCC(=O)c1ccc(OC[C@H](O)CN2CCCCC2)cc1	5067732	CQUDAXVIPIKFOT-OAHLLOKOSA-N	291.391	2.505	0	50	CFAA	
CC(C)N1CCN(Cc2ccc(Br)cc2)CC1	19788570	UGXWZQVYKQSEEC-UHFFFAOYSA-N	297.240	2.975	0	50	CFAA	
CN(C)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	169725723	WDUUMAOEIXLASH-UHFFFAOYSA-N	273.302	2.631	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)CC=Cc2cccc(F)c2)C1	1857529470	GJAGCIXWXOTCTA-INIZCTEOSA-N	291.322	2.552	0	50	CFAA	
CC(=O)c1sc(NC(=O)c2oc(C)nc2C)nc1C	1875244510	MRYHPKICVVWPLX-UHFFFAOYSA-N	279.321	2.511	0	50	CFAA	
c1cnn2c(-c3ccc(-c4cn[nH]c4)cc3)cnc2c1	1875243601	OKHOFBVERUHDNG-UHFFFAOYSA-N	261.288	2.786	0	50	CFAA	
CN(CCc1cccc2ccccc12)C(=O)CCCN	237215239	HZBZEHIKIPKQIC-UHFFFAOYSA-N	270.376	2.580	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)c2ccsc2)c2ccccc21	133853744	PVWLEXNVWXTLPM-NSHDSACASA-N	273.313	2.577	0	50	CFAA	
O=C(c1ccc2nsnc2c1)N1CCC[C@@H]1C1CC1	378473722	LFCYDRQMAALFIS-CYBMUJFWSA-N	273.361	2.706	0	50	CFAA	
Cc1noc(C)c1CN(C)CC[C@@H](O)c1ccccc1	19952264	IUHIIDSBLVZJFS-MRXNPFEDSA-N	274.364	2.847	0	50	CFAA	
C[C@H]1COC[C@H](C)N1Cc1nc2ccc(O)cc2s1	1875264405	SLQNXDILCBXHGY-UWVGGRQHSA-N	278.377	2.611	0	50	CFAA	
CCCN(C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C)C(C)C	1875293894	GXPRREUXOHZAMO-WDEREUQCSA-N	279.384	2.693	0	50	CFAA	
CC[C@H](C)C(=O)NCCc1c(C(=O)O)[nH]c2ccccc12	1776003223	GQPHTXGJTZFLEF-JTQLQIEISA-N	288.347	2.571	0	50	CFAA	
FC(F)(F)COc1ncccc1Br	40456711	GDEKUOJPEJVREN-UHFFFAOYSA-N	256.021	2.785	0	50	CFAA	in-vitro
Cn1cncc1CNC[C@@H]1CCCCN1Cc1ccccc1	237932125	KBTJMTNQCIPPAQ-KRWDZBQOSA-N	298.434	2.564	0	50	CFAA	
Fc1ccc(CN2CCC[C@@]3(CCNC3)C2)cc1F	72162941	PFZNQQUPANSXIR-HNNXBMFYSA-N	266.335	2.540	0	50	CFAA	
OCC[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1	308434658	KVFSAOIKOQPLCL-AWEZNQCLSA-N	267.800	2.977	0	50	CFAA	
Oc1ccc(Cl)cc1C1=NCCNC(C(F)(F)F)=C1	60982	ARXXYYZYWNEULH-UHFFFAOYSA-N	290.672	2.884	0	50	CFAA	
Cc1cc(C(=O)NCc2cnc(O)c3ccccc23)c[nH]1	2325871985	CQZQMWKXQODUSE-UHFFFAOYSA-N	281.315	2.507	0	50	CFAA	
C[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1	29822	JBSYASQJKCPNHE-ZDUSSCGKSA-N	275.373	2.867	0	50	CFAA	
CCC[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	234260	MCRTVLJNXKXHBA-OLZOCXBDSA-N	258.321	2.608	0	50	CFAA	
Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)n1C	238493	QJVDKENFWZFNAQ-UHFFFAOYSA-N	256.227	2.503	0	50	CFAA	
Clc1cc(-n2cccn2)nc(-c2ccccc2)n1	299999	ZSULNAZBXDMTTG-UHFFFAOYSA-N	256.696	2.983	0	50	CFAA	
CCOc1ccc(Nc2nc(CC(=O)O)cs2)cc1	372816	QTCXSAKYPGZIQX-UHFFFAOYSA-N	278.333	2.913	0	50	CFAA	
Clc1cncc(OCc2ccc3c(n2)NCC3)c1	2356134306	IUZMHHOOVFAWJH-UHFFFAOYSA-N	261.712	2.677	0	50	CFAA	
CCOc1ccc(Br)cc1[C@H](O)CC(C)=O	2532495	KDSKUVBWMBVOHM-LLVKDONJSA-N	287.153	2.860	0	50	CFAA	
COc1ccc(CCC(=O)Nc2nccs2)cc1	2736753	MPSJXLCOXZQDGX-UHFFFAOYSA-N	262.334	2.723	0	50	CFAA	
O=C(CSc1ncccn1)NCc1ccc(Cl)cc1	3239992	KWGCMMMDHPBSDY-UHFFFAOYSA-N	293.779	2.539	0	50	CFAA	
COc1ccccc1C(=O)N[C@H](C)c1ccncc1	4750035	BMOHNHZIUJFIEN-LLVKDONJSA-N	256.305	2.581	0	50	CFAA	
C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1	52969655	FZSPJBYOKQPKCD-VIFPVBQESA-N	255.745	2.552	0	50	CFAA	in-man
CCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCCC1	8714724	OAAAVIALVVNGRJ-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
COc1ccccc1Cc1noc([C@@H]2CCCC[C@@H]2N)n1	109513307	BYQBZSSJXRAOMU-OLZOCXBDSA-N	287.363	2.654	0	50	CFAA	
CCc1cnc(C)nc1NC[C@H]1CC(C(C)C)=NO1	65433999	MDKXRMUUNINGKW-GFCCVEGCSA-N	262.357	2.560	0	50	CFAA	
CCOc1ccnc(N[C@H](C)c2nc3ccccc3[nH]2)n1	67713671	AEBRURIXQZMZRO-SNVBAGLBSA-N	283.335	2.925	0	50	CFAA	
C[C@@H](CO)NCc1cccnc1Oc1ccc(F)c(F)c1	67674803	JFCALDBXOLTRAV-JTQLQIEISA-N	294.301	2.623	0	50	CFAA	
CC(C)c1ccc(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)cc1	20572436	ZHEVZECBQZVHSR-KBPBESRZSA-N	290.407	2.858	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@H](N)CCc1ccccc1	406951693	JXCJRADWFPQWBL-TZMCWYRMSA-N	278.396	2.860	0	50	CFAA	
CO[C@H](CN[C@H]1CCO[C@H]1C)c1ccccc1Cl	253370132	MLDQLGJZSPEJME-LEWSCRJBSA-N	269.772	2.795	0	50	CFAA	
N[C@H]1CCN(Cc2ccc(C3CCCC3)s2)C1	216082090	IUTVTSJOFXNLBZ-LBPRGKRZSA-N	250.411	2.939	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2ncc[nH]2)oc2c(F)cccc12	70980424	KTDNDZAWXQKHCT-UHFFFAOYSA-N	287.294	2.876	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)/C=C/c1ccc(Cl)cc1	122560655	NBBPRCLVZCFWIG-MRZGDXHCSA-N	278.783	2.564	0	50	CFAA	
COc1cc(C)c(CNc2cccc(CO)c2)c(C)n1	355038101	MRYTXNJZDXROBO-UHFFFAOYSA-N	272.348	2.811	0	50	CFAA	
Cc1cc(C)n(CCCC(=O)Nc2ccccc2)n1	32498220	NGHUYRPRKCBTJI-UHFFFAOYSA-N	257.337	2.919	0	50	CFAA	
CN(Cc1cccc2nonc12)C1Cc2ccccc2C1	215792471	NXIWWRJBRFXPFI-UHFFFAOYSA-N	279.343	2.822	0	50	CFAA	
Cc1ccc(C(=O)N2CCC(F)(c3cccnc3)CC2)cn1	335703736	DTBAOBRZNAJFCR-UHFFFAOYSA-N	299.349	2.886	0	50	CFAA	
COc1cccc2ncn([C@@H](C)Cc3cccnc3)c(=O)c12	32561033	ORFJOVKIAYSRKB-LBPRGKRZSA-N	295.342	2.604	0	50	CFAA	
CC(=O)N[C@@H](c1nc(Cc2cccc(C)c2)no1)C(C)C	32558271	XZDAIWNMPSPFHG-OAHLLOKOSA-N	287.363	2.802	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1cccc(Cl)c1)CC(=O)N2	72117445	FXMDJISBLDDYQO-LLVKDONJSA-N	275.739	2.856	0	50	CFAA	
Cc1nccc(NC(=O)N2CCC(c3ccncc3)CC2)n1	332537520	JQQQZQIGVMAUSY-UHFFFAOYSA-N	297.362	2.592	0	50	CFAA	
Cc1ncc(CN2CC3(CCOCC3)[C@@H]2C2CC2)s1	336595490	UAMLIYOTSGFKGD-AWEZNQCLSA-N	278.421	2.843	0	50	CFAA	
c1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1	71384587	PFGMYOCCPSJAGX-UHFFFAOYSA-N	273.299	2.853	0	50	CFAA	
CCc1nnc(CNc2ccc3cc[nH]c3n2)s1	72158943	DSCYTHUURPPEEY-UHFFFAOYSA-N	259.338	2.589	0	50	CFAA	
COCCC[C@@H]1CCCN(c2ncnc3onc(C)c23)C1	77356042	DEQYSOJAHNSEPI-LBPRGKRZSA-N	290.367	2.569	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1	135943010	CNRQOXVGJOGGAK-KMUNFCNLSA-N	283.327	2.591	0	50	CFAA	
COc1ccc2[nH]c(CN(C)Cc3ccn[nH]3)c(C)c2c1	215295794	PCLWXLKAYVQYPY-UHFFFAOYSA-N	284.363	2.840	0	50	CFAA	
COc1ccc(CN2CCC(Oc3cccnc3)CC2)cn1	215386398	BJYXBIRNKVCEKF-UHFFFAOYSA-N	299.374	2.529	0	50	CFAA	
CCOc1ccc(-c2ccnc(NC3CC3)n2)cc1C(=O)O	71762255	UCUUPJQBKSFUSE-UHFFFAOYSA-N	299.330	2.815	0	50	CFAA	
O=C(c1cc[nH]c1C1CC1)N1CCC[C@@H](n2cccn2)C1	335663762	SEHPYRQKAMLMTJ-CYBMUJFWSA-N	284.363	2.566	0	50	CFAA	
CC[C@H](COC)NC(=O)N1CC[C@H](c2ccccc2)[C@@H]1C	175443307	IDKPJEBPYPHKKY-IMJJTQAJSA-N	290.407	2.999	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cnc3ccccc3n2)s1	176085789	SDANDOJCLDFZAP-UHFFFAOYSA-N	284.344	2.955	0	50	CFAA	
Cc1nc(NC(C)C)sc1C(=O)NCc1ccncc1	40268932	ZPXDPNUKMHLLHV-UHFFFAOYSA-N	290.392	2.597	0	50	CFAA	
COc1cc(/C=C/C(=O)O)ccc1Br	88326938	NZBZIWVGKOEFAF-HWKANZROSA-N	257.083	2.556	0	50	CFAA	
COc1ccc(-c2cnn([C@@H]3CCCCO3)c2)cn1	426551774	HXQGAHOXJKDHLV-AWEZNQCLSA-N	259.309	2.653	0	50	CFAA	
CO[C@@H](C)c1noc(Cn2cnc3cc(C)c(C)cc32)n1	177540312	MJIMHWCFXPHSDW-NSHDSACASA-N	286.335	2.792	0	50	CFAA	
COCC[C@H]1CCCCN1C(=O)CCOc1ccccc1	221249753	QGGWZCHZILKCTH-OAHLLOKOSA-N	291.391	2.873	0	50	CFAA	
Cn1cccc1[C@H]1CCCN1C(=O)CC[C@@H]1CCOC1	267590310	PSUCCGKTDWRZOZ-UKRRQHHQSA-N	276.380	2.505	0	50	CFAA	
Cc1cccc(Cn2c[n+](Cc3ccccc3C)cn2)c1	252497109	PZJILJFQHQZYNC-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
Cn1cccc1CN1CC[C@H](n2cnc3c2CCCC3)C1	299751356	QMPRKSJBJAVRTN-HNNXBMFYSA-N	284.407	2.547	0	50	CFAA	
O=C(C[C@@H]1CCOC1)NC1(c2ccccc2Cl)CC1	534632456	ITNDXFVWAJSZGB-NSHDSACASA-N	279.767	2.872	0	50	CFAA	
COc1ncc(CN2CC[C@@H](c3ccc(F)cc3)C2)cn1	824851794	HSBSPLIZNWVGSR-CQSZACIVSA-N	287.338	2.614	0	50	CFAA	
CCN1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1ccoc1	823118780	BYYKRVVHJXIWSV-KRWDZBQOSA-N	298.386	2.685	0	50	CFAA	
CN1CCCC[C@H]1Cn1cnc2cccc(Cl)c2c1=O	584884927	GKFAOPVPNKTWCH-NSHDSACASA-N	291.782	2.534	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H](C(=O)O)C1)c1cccc(F)c1	268938579	JNATXTVMLDPIEK-RUNBWSAHSA-N	291.322	2.552	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCC[C@@H]([C@@H](C)N)C3)c2n1	269257331	IDFOIYALIHALJY-UKRRQHHQSA-N	297.402	2.743	0	50	CFAA	
CCSc1cc(CNc2cn[nH]c(=O)c2Cl)ccn1	275050191	SOJVKBHVAOANTE-UHFFFAOYSA-N	296.783	2.542	0	50	CFAA	
Cc1cc(C)n(-c2ccc(N3CCC[C@H]3C(C)C)nn2)n1	170634062	HOVRGXOIBAUESX-AWEZNQCLSA-N	285.395	2.904	0	50	CFAA	
COc1ccc(CNc2ccncc2F)c(OC)c1	170612160	QUGLXLBGXWLIHR-UHFFFAOYSA-N	262.284	2.850	0	50	CFAA	
Cc1[nH]ccc1C(=O)Nc1ccc2nnc(C3CCC3)n2c1	188137151	LCXFTSJTHOYJOS-UHFFFAOYSA-N	295.346	2.886	0	50	CFAA	
Fc1ccc(C[C@H]2CCCN2c2ncnc3[nH]cnc23)cc1	674043975	RZSCQCNEPZTJEQ-CYBMUJFWSA-N	297.337	2.704	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)NCc1cn(C(C)C)nn1	582369356	JXHIXHKEFZYMCM-UHFFFAOYSA-N	297.362	2.579	0	50	CFAA	
COCCCN1CCC[C@H](Cn2cnc3ccccc32)C1	584908736	CMTBKXMIORAUFR-HNNXBMFYSA-N	287.407	2.785	0	50	CFAA	
OCCCCOc1ccccc1CN1CCC=C(F)C1	585117837	ZGJIFRJDKRVQNB-UHFFFAOYSA-N	279.355	2.897	0	50	CFAA	
CC[C@@H](C)N(C)Cc1cc2ccccc2n(C)c1=O	569495184	DLTFJLIGNUVENQ-GFCCVEGCSA-N	258.365	2.769	0	50	CFAA	
O=C(O)C1(CN2CCC[C@@H]2Cc2ccccc2)CC1	575322860	ZBDCMXGSXPSRIB-CQSZACIVSA-N	259.349	2.558	0	50	CFAA	
CCc1nccn1C[C@H](C)NCCCOC1CCCC1	1506406701	FUFQGSMSIIVZOR-AWEZNQCLSA-N	279.428	2.773	0	50	CFAA	
CN(CCCCN1CCOCC1)c1nccc2ccccc12	1506415187	VLNLDYIWJDDQOR-UHFFFAOYSA-N	299.418	2.783	0	50	CFAA	
COc1ccccc1/C=C/CN(C)C[C@]1(C)CCN(C)C1	1506413224	IWAHRYRBFYDXLZ-KOEDOTQGSA-N	288.435	2.982	0	50	CFAA	
O=C(C[C@@H]1CC1(F)F)NCc1cc2cc(F)ccc2[nH]1	1857682620	KRIGHGXFTPPLFT-SECBINFHSA-N	282.265	2.969	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1C(=O)O	213299055	HKOLHABNNDIHPK-QWRGUYRKSA-N	281.377	2.629	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)c1ccc(Cl)s1	237453476	ULUCRQZFPDAONN-HTQZYQBOSA-N	287.768	2.581	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1	13004339	CQOLCKMEXVUCKC-NSHDSACASA-N	286.306	2.583	0	50	CFAA	
c1cncc(-c2noc(Cn3cnc4ccccc43)n2)c1	19111087	MWROUYCWMUADGM-UHFFFAOYSA-N	277.287	2.530	0	50	CFAA	
Cc1c[nH]c(CN(C)Cc2c[nH]nc2-c2ccccc2F)n1	19771073	YWTFIHBUDMLJTC-UHFFFAOYSA-N	299.353	2.879	0	50	CFAA	
CC(C)(C)c1ccc2oc(N3C[C@@H](O)[C@H](F)C3)nc2c1	1857700598	XDGZQYGJFPWALM-ZYHUDNBSSA-N	278.327	2.644	0	50	CFAA	
O=C(NCCc1cccnc1)N1CC[C@@H](c2ccccc2)C1	120320782	WXQZWGACYSPAIS-QGZVFWFLSA-N	295.386	2.823	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@@H]2CC[C@@H](CN)C2)cc1C	335033417	PNHUQPGHNYVXQX-VXGBXAGGSA-N	280.799	2.814	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCc2ccccc21	1002607	WESSEJFWPVPLHR-UONOGXRCSA-N	285.343	2.633	0	50	CFAA	
CS[C@@H]1CC[C@@H](NC(=O)N[C@H]2COc3ccccc32)C1	245281304	ANSZQWQCRZRWCN-WZRBSPASSA-N	292.404	2.703	0	50	CFAA	
N[C@H]1CCN(C(=O)c2ccccc2Oc2ccccc2)C1	132328153	FUEXOBANFPWLKY-ZDUSSCGKSA-N	282.343	2.652	0	50	CFAA	
COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)c2ccccc21	26896698	PJQIZHLWDPQRLK-LLVKDONJSA-N	277.320	2.698	0	50	CFAA	in-vitro
CC[C@@H]1CCN(C(=O)CCc2ccccc2C(=O)O)C1	263578622	SVKBZWIKQVFBAQ-GFCCVEGCSA-N	275.348	2.576	0	50	CFAA	
O=C(Cc1cccnc1)N1CCC(OC2CCCC2)CC1	264735770	XTCJRRLJRRWOBS-UHFFFAOYSA-N	288.391	2.574	0	50	CFAA	
COC1(CNc2cc(C)nc(C3CCC3)n2)CCOCC1	952878649	GYYSZLFEHRFMAL-UHFFFAOYSA-N	291.395	2.660	0	50	CFAA	
Cc1csc(-c2nnc([C@@H]3CCCCN(C)C3=O)o2)c1	1875279220	GJHTZOYOYZXDQG-JTQLQIEISA-N	291.376	2.832	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2C[C@H]2c2ccccn2)cnc1C	1875276310	ZQRZRFXSAFWEMN-ZIAGYGMSSA-N	267.332	2.836	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)NCc2ccco2)c1C	19934149	MBGGXMLDEKBMOK-ZDUSSCGKSA-N	273.332	2.980	0	50	CFAA	
Cc1cc(O)ccc1C(=O)N1CCOC[C@@H]1CC(C)C	130260650	JLNWDTNZIKIBNA-ZDUSSCGKSA-N	277.364	2.588	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)[C@H]1CCSC1	660128117	JQHYDKCQJDZEBE-LBPRGKRZSA-N	259.378	2.567	0	50	CFAA	
CCNc1nc(C(=O)N2CCC(F)(F)[C@H](C)C2)cs1	290804079	DUSYWVLBLMIYGD-MRVPVSSYSA-N	289.351	2.692	0	50	CFAA	
COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1	141513	JZEUZHHOGHRIQN-UHFFFAOYSA-N	284.294	2.536	0	50	CFAA	
CC(=O)Nc1cc(F)c(F)cc1NC(=O)[C@H]1[C@@H](C)[C@H]1C	2325784656	ACLXNXDYSKWYMV-OAWJNEAYSA-N	282.290	2.764	0	50	CFAA	
O=C(O)c1cc(=O)[nH]c2c(Cl)cc(Cl)cc12	75661	YWCHSVBZRLOGMG-UHFFFAOYSA-N	258.060	2.533	0	50	CFAA	
Cc1nnc(SCCC(=O)Nc2ccccc2)s1	110200	AQQLNFCYIXIEAQ-UHFFFAOYSA-N	279.390	2.967	0	50	CFAA	
O=C(O)c1cccc(NC(=O)c2ccccc2F)c1	136019	UPPMQHOOTQYHHC-UHFFFAOYSA-N	259.236	2.776	0	50	CFAA	
COc1ccc2c(=O)c(-c3cscn3)coc2c1	178244	RPTAHDQMQBGHJH-UHFFFAOYSA-N	259.286	2.925	0	50	CFAA	biogenic
CC(=O)N1N=C(c2cccs2)OC12CCCC2	199770	UAYUZAUIOCRDOQ-UHFFFAOYSA-N	250.323	2.559	0	50	CFAA	
Cc1c(Cl)cccc1N1C(=O)C[C@H]([C@H]2CCCO2)C1=O	229503	GLTQZEPCDDBIPZ-ZWNOBZJWSA-N	293.750	2.707	0	50	CFAA	
COC(=O)c1ccc(OC(=O)c2cccs2)cc1	240611	ZNLNLGCSARIUMO-UHFFFAOYSA-N	262.286	2.754	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1)[C@@H]1COc2ccccc2O1	295373	LHLWMKSSTDIAIV-WBMJQRKESA-N	283.327	2.645	0	50	CFAA	
CC[C@@H](CO)NC(=O)Nc1ccc(Cl)c(Cl)c1	408604	GEVRJSPEBQQIDR-ZETCQYMHSA-N	277.151	2.886	0	50	CFAA	
COc1cccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)c1	465125	TVZFHNDKSXIWDI-CHWSQXEVSA-N	291.734	2.717	0	50	CFAA	
CCN(CC)CCOCCOc1ccccc1F	2896188	MAGANPMETKWGJM-UHFFFAOYSA-N	255.333	2.563	0	50	CFAA	
CC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1	4810784	MSSONLYTKLKLNM-UHFFFAOYSA-N	299.359	2.674	0	50	CFAA	
CC1(C)CC(NC(=O)Cc2cccs2)CC(C)(C)N1	4845563	CWSQASOOOSYYAI-UHFFFAOYSA-N	280.437	2.716	0	50	CFAA	
Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1C	6479129	JHDRANCJLHAHTJ-UHFFFAOYSA-N	299.355	2.625	0	50	CFAA	aggregator
O=C(/C=C/c1ccccc1)NC(=S)NCc1ccccc1	6574872	NGODYGDCMXDGFI-VAWYXSNFSA-N	296.395	2.891	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2ccc(C)cn2)cc1	6706486	KPFSVPVGUYOHNM-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
CCOc1cc(C)c(C)cc1S(=O)(=O)NC1CCCC1	6728673	HOLZRKMHDOENNB-UHFFFAOYSA-N	297.420	2.923	0	50	CFAA	
CC[C@@H](NC(=O)c1c(Cl)cnn1C)c1ccccc1	6728678	MSJRTGTVZRGYAD-GFCCVEGCSA-N	277.755	2.955	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=C[C@H]2C1	100501202	HRUJXLSUPUNTBP-VDUILEQBSA-N	273.719	2.652	0	50	CFAA	
CCc1ccc(CN2CC[C@@H](C)C[C@H]2C(=O)OC)o1	225328852	JZBNXVZIGLQLSZ-RISCZKNCSA-N	265.353	2.616	0	50	CFAA	
COCCOc1ccc(C(=O)N2CCc3ccccc32)cc1	8723089	MQEBEDVRNIFSTO-UHFFFAOYSA-N	297.354	2.915	0	50	CFAA	
Cc1ccccc1-c1cc(NC(=O)c2snnc2C)[nH]n1	225557737	WNGWLCONADCLEP-UHFFFAOYSA-N	299.359	2.797	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccccc1	149922635	AVAGLVQBFOGTRC-KFWWJZLASA-N	259.349	2.904	0	50	CFAA	
Cc1cc(-n2nc(C)nc2-c2ccc(C)c(O)c2)ccn1	65418695	NRENWHCHJGVBGX-UHFFFAOYSA-N	280.331	2.960	0	50	CFAA	
CCc1cccc(OCCCN(C)C(=O)[C@H]2CCOC2)c1	215670966	LZYPCTRRNYXNIO-HNNXBMFYSA-N	291.391	2.513	0	50	CFAA	
CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)CCO	77388557	IMOGCSUJEJDODF-UHFFFAOYSA-N	285.343	2.820	0	50	CFAA	
CC(C)c1cc(NCC2CCOCC2)n2nccc2n1	72164287	CTIGFHORNKBTIN-UHFFFAOYSA-N	274.368	2.691	0	50	CFAA	
O=C(Cc1ccccc1)NCCc1ccc(F)cc1	70667298	ATFBGHGLEMZDAA-UHFFFAOYSA-N	257.308	2.727	0	50	CFAA	
CC(C)C/C=C(\CN1CCNC(=O)[C@@H]1C)c1ccccc1	216114969	WUQPKCJJKFOUFE-ADFUCPMPSA-N	286.419	2.936	0	50	CFAA	
CC(C)c1cc(Cn2ccnc2[C@@H]2CCOC2)on1	71761457	GFRKDVNFHALWRX-LLVKDONJSA-N	261.325	2.547	0	50	CFAA	
Cc1ccsc1CN1CCc2[nH]cnc2[C@@H]1c1ncc[nH]1	72154159	RSDNQWGIXCNJMU-CQSZACIVSA-N	299.403	2.650	0	50	CFAA	
CCCc1cc(N[C@@H](CO)c2ccccc2)n2nccc2n1	72435391	ZAWDNJSZCLXNHE-HNNXBMFYSA-N	296.374	2.827	0	50	CFAA	
O=C(O)CCNC(=O)C1(c2cccs2)CCCCC1	238167241	GDRTYHDZORPPOI-UHFFFAOYSA-N	281.377	2.541	0	50	CFAA	
O=C(O)CCN1CCC(c2nc3c(s2)CCCC3)CC1	263011714	BXNWDDFQUQCQPI-UHFFFAOYSA-N	294.420	2.676	0	50	CFAA	
COCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1ccc(C)o1	242389412	ZXBAGUAFOZHJAQ-SFDCQRBFSA-N	277.364	2.828	0	50	CFAA	
COC(=O)[C@@H](Sc1ccoc1C)c1cccnc1	131570408	DUOAGHYSJWMZJY-LBPRGKRZSA-N	263.318	2.989	0	50	CFAA	
O=C(CC(F)(F)F)N[C@@H](Cn1ccnc1)c1ccccc1	221311092	WJZHGCUBYYDFFO-LBPRGKRZSA-N	297.280	2.693	0	50	CFAA	
Cn1cc(Cl)cc1C(=O)N(Cc1ccncc1)C1CC1	46042940	ORFLSJJFFMOHRG-UHFFFAOYSA-N	289.766	2.878	0	50	CFAA	
O=C(c1snnc1C1CC1)N1[C@H]2CCC[C@H]1CC2	335818848	WHNLWKXPQJYKRI-UWVGGRQHSA-N	263.366	2.573	0	50	CFAA	
O=[N+]1C(c2cccs2)=CN(O)[C@@H]2CCCC[C@@H]21	334157197	ACNYLHNFRVIKIT-ZJUUUORDSA-N	251.331	2.841	0	50	CFAA	
O=C(Nc1cnc2c(c1)COCC2)c1ccc(C(F)F)o1	626380228	ZGYJQEGQJHWZIC-UHFFFAOYSA-N	294.257	2.937	0	50	CFAA	
CCCn1ccnc1CNC(=O)[C@@H]1CCc2ccccc21	534637036	MMPFCTJCLWDMAL-OAHLLOKOSA-N	283.375	2.639	0	50	CFAA	
C[C@@H](CN1CCCCCC1)NCc1cccc(CO)c1	534576660	GLKAVJGJBFEPSO-HNNXBMFYSA-N	276.424	2.533	0	50	CFAA	
c1cncc(CC2CCN(Cc3nccs3)CC2)c1	378415865	JMYOYPJIAIUHKZ-UHFFFAOYSA-N	273.405	2.993	0	50	CFAA	
COC(=O)[C@H]1C[C@H](n2ccnc2-c2cccs2)C1	1940195531	VPGOJFCONIQLBZ-MGCOHNPYSA-N	262.334	2.736	0	50	CFAA	
Fc1ccc2ccnc(I)c2c1	88190239	MTAXQKPJFCSUDO-UHFFFAOYSA-N	273.048	2.979	0	50	CFAA	in-vitro
CC(C)(C)C1=CCN(c2ncnc3nc[nH]c23)CC1	270294586	OYOQHCFIBODSPS-UHFFFAOYSA-N	257.341	2.536	0	50	CFAA	
CCc1nnc2ccc(N3CCC[C@H]3C3CCCC3)nn12	271281071	GMRZDHRCQBCXDA-ZDUSSCGKSA-N	285.395	2.846	0	50	CFAA	
CCCC[S@](=O)Cc1csc([C@H](C)OC)n1	86969284	QSXNOPXJUFSYQO-XXFAHNHDSA-N	261.412	2.899	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cnc2cc(C=O)oc2c1	1772717540	LBERAXBBHJSGGM-UHFFFAOYSA-N	262.265	2.987	0	50	CFAA	
CCNCc1cn(Cc2c(C)c(C)c(C)c(C)c2C)nn1	640945311	AEIZUKGVRFQXOW-UHFFFAOYSA-N	286.423	2.978	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)NCCCc2cccc(F)c2)C1	191382611	BMCZWSIPKJSALE-GJZGRUSLSA-N	294.370	2.625	0	50	CFAA	
C[C@H]1C[C@H](C(=O)NCCc2cnoc2)CC(C)(C)C1	585131039	JPHWFCLFHKZRDH-AAEUAGOBSA-N	264.369	2.796	0	50	CFAA	
Cc1occc1CN(C)[C@H](c1ccccc1)c1nc[nH]n1	585116990	OLZHVKAFYFFYDG-OAHLLOKOSA-N	282.347	2.928	0	50	CFAA	
c1ccc([C@H]2CN(Cc3cccc4nonc34)CCO2)cc1	1203136369	NUHZZTCYWCTVIA-MRXNPFEDSA-N	295.342	2.796	0	50	CFAA	
Cc1cccc2nc(C3CCN(c4ncnn4C)CC3)oc12	653468399	UINHUQBXGIENCP-UHFFFAOYSA-N	297.362	2.649	0	50	CFAA	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N[C@](C)(CN)C(C)C	569567677	VNCCAHYSGQVCKP-PNBKFKSVSA-N	298.471	2.850	0	50	CFAA	
O=C(O)c1cc(-c2cccc(CO[C@H]3CCOC3)c2)co1	657203763	VJOQIEFECMGJKN-AWEZNQCLSA-N	288.299	2.950	0	50	CFAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1N(C(=O)c1cccc3c1CCC3)C2	570178010	RMWDPIUDXWCAIN-XFBWCDHKSA-N	299.370	2.501	0	50	CFAA	
CNc1cc(C(F)(F)F)ncc1Br	694978652	XAVUVZUKMYQPNK-UHFFFAOYSA-N	255.037	2.905	0	50	CFAA	
FC1CCC(CN2CCN(Cc3cccnc3)CC2)CC1	1615586212	RJJACJVVHLKABE-UHFFFAOYSA-N	291.414	2.728	0	50	CFAA	
NC(=O)c1cc(NC(=O)c2cc3c(o2)CCCC3)cs1	1615612665	JTKAJHTXPDEMRI-UHFFFAOYSA-N	290.344	2.571	0	50	CFAA	
COc1ccc2c(N[C@H](C)CO)nc(Cl)cc2c1	1616038866	RILAFIIXVLZLQR-MRVPVSSYSA-N	266.728	2.690	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccccc2)cc1OC	362092	DVPDWABWIQXJDZ-UHFFFAOYSA-N	271.316	2.885	0	50	CFAA	biogenic
Cc1ccc(NC(C)(C)C(=O)NCCc2cccn2C)cc1	1506408500	YQPVTYUCSJECAE-UHFFFAOYSA-N	299.418	2.883	0	50	CFAA	
COCCN1CC[C@H](CN(C)c2ccnc3ccccc23)C1	1506416701	FTVPOIZIRXAJGL-OAHLLOKOSA-N	299.418	2.639	0	50	CFAA	
CCn1cc(-c2nnc3n2C[C@@H](c2ccccc2)C3)c(C)n1	1800409556	IMUBYSAAGXNXCP-AWEZNQCLSA-N	293.374	2.810	0	50	CFAA	
CCNC(=O)C(C)(C)CN[C@H]1CCC[C@@H](C(F)(F)F)C1	130247193	RMRIAJLKJYUNKD-MNOVXSKESA-N	294.361	2.859	0	50	CFAA	
Cc1cc(C)n(CCCN(C)Cc2ccn3nccc3c2)n1	1775983169	SUKIQJPNKVLWBR-UHFFFAOYSA-N	297.406	2.670	0	50	CFAA	
CCCC(=O)Nc1cccc(C(=O)NCc2ccco2)c1	12404203	ZJNTXYPWFDFVSW-UHFFFAOYSA-N	286.331	2.948	0	50	CFAA	
O=P(O)(O)[C@H](O)c1ccc(-c2ccccc2)cc1	13441050	FUFUIWVQOLNOEL-ZDUSSCGKSA-N	264.217	2.522	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1	13631457	WOHKLYIYULZFIQ-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
Cc1cc(N2C[C@H]3C[C@H](O)C[C@H]3C2)nc2cc(F)ccc12	1857683965	SXZZEQYNGQGACD-IMRBUKKESA-N	286.350	2.889	0	50	CFAA	
CC(=O)Nc1cc(F)c(Br)c(F)c1	2525214	BMAYBWUHRDSJOJ-UHFFFAOYSA-N	250.042	2.686	0	50	CFAA	biogenic,in-vitro
O=C(O)c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1	238211100	PSCXUSLJBQQXOX-AWEZNQCLSA-N	297.310	2.638	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1	16489656	ZUFUTARQUUMMLA-HJSHSUPBSA-N	293.407	2.613	0	50	CFAA	
CC1=C(C(=O)N[C@](C)(CO)C2CCCCC2)CCCO1	158002620	JNNPTGNYVUVRPO-MRXNPFEDSA-N	281.396	2.518	0	50	CFAA	
COC(=O)N1CCC[C@@H](Cn2cnc3ccccc32)C1	797752729	LPWVFIZJLQEMFL-GFCCVEGCSA-N	273.336	2.515	0	50	CFAA	
COC(=O)c1cc(CN2Cc3cc(F)c(F)cc3C2)c[nH]1	594610278	AAEDILIMTQIDHE-UHFFFAOYSA-N	292.285	2.595	0	50	CFAA	
COc1nnc(NC(=O)c2cc(C(C)(C)C)oc2C)s1	827954095	DUTDVVOILRUGGF-UHFFFAOYSA-N	295.364	2.998	0	50	CFAA	
C[C@@H]1COC[C@@H]1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	928906748	SLGBWMKTYBTVAQ-KHMAMNHCSA-N	265.397	2.744	0	50	CFAA	
Cc1nc(C)c(CN2CCCc3c(C(=O)O)cccc32)o1	846226810	UGHJRVCSDOAAPI-UHFFFAOYSA-N	286.331	2.942	0	50	CFAA	
Cn1nccc1CCN[C@H]1CCCCc2ccccc2C1	872063603	YFNYENGCUBUJKT-KRWDZBQOSA-N	283.419	2.890	0	50	CFAA	
CN(C)CC1(c2nc(Cc3ccccc3Cl)no2)CC1	874434768	DGTXBKROIWKIFG-UHFFFAOYSA-N	291.782	2.907	0	50	CFAA	
Cn1c(CO)cnc1SCC1([C@@H]2CCCCO2)CCC1	952884306	XIPGXZCAPKLUQC-ZDUSSCGKSA-N	296.436	2.744	0	50	CFAA	
CCCCNC(=O)N1CCC(c2ccnc(Cl)n2)CC1	952994962	XZTSAABPDUOFAQ-UHFFFAOYSA-N	296.802	2.819	0	50	CFAA	
O=C(N[C@H]1CCCc2cnccc21)c1ccc(F)c(O)c1	1875286597	WWTPDKSNWDWDOI-AWEZNQCLSA-N	286.306	2.734	0	50	CFAA	
Oc1nc2cccc(-c3ccnn3CC3CC3)c2[nH]1	1875292140	YHBOITLOGIMJFQ-UHFFFAOYSA-N	254.293	2.542	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1N1CCN(Cc2ccncc2)CC1	22146138	YQKCXKYTYWMMKM-WBVHZDCISA-N	273.424	2.778	0	50	CFAA	
Cc1cc(F)ccc1C(=O)NCC[C@@H]1CCCOC1	529607535	GNISXFMWNJPKEM-LBPRGKRZSA-N	265.328	2.681	0	50	CFAA	
CCOC(=O)c1c(C2CC2)csc1NC(C)=O	88266	WPFXUWHHLFCUCC-UHFFFAOYSA-N	253.323	2.761	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)c2ccccc2)nc1C	50311	HSPXTLSMHAEJLA-UHFFFAOYSA-N	290.344	2.881	0	50	CFAA	
CC(C)c1csc(CN2CCN(C3CC3)C[C@@H]2C)n1	2100543800	YVSSVEALVFDOHA-LBPRGKRZSA-N	279.453	2.935	0	50	CFAA	
Cc1nn(-c2cc(F)cc(F)c2)c2c1C(=O)CCC2	2080385647	UUCRLBZBEKIPMY-UHFFFAOYSA-N	262.259	2.978	0	50	CFAA	
O=C1C[C@H](CC(=O)Nc2ccc(C3CC3)cc2)CCCN1	2325779786	CGGKAWCPBBGUES-GFCCVEGCSA-N	286.375	2.809	0	50	CFAA	
Cc1ccnc(-c2ccc3c(c2)C(=O)NCCO3)c1Cl	2325861430	PKUZFCWDUXBOIO-UHFFFAOYSA-N	288.734	2.833	0	50	CFAA	
O=C(CS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	58239	KZACHGLUJYSTGQ-UHFFFAOYSA-N	294.759	2.997	0	50	CFAA	in-vivo
CCN(CC)C(=O)Cn1c(C)c(C=O)c2ccccc21	310893	GPVKGJPWAXSITP-UHFFFAOYSA-N	272.348	2.631	0	50	CFAA	
Nc1ccccc1SCC(=O)NCc1ccccc1	875211	LAEMCACYCZWSBV-UHFFFAOYSA-N	272.373	2.677	0	50	CFAA	
CCCN1Cc2nnc(-c3cccc(C)c3)n2[C@H](C)C1=O	2356146538	KMKWLERLQJSGMN-GFCCVEGCSA-N	284.363	2.567	0	50	CFAA	
O=C(Nc1ccc(Cl)cn1)c1ccnn1C(F)F	2792466	IDRMKJYPIIOCEG-UHFFFAOYSA-N	272.642	2.579	0	50	CFAA	
O=C(CSC1=NCCS1)Nc1ccc(F)c(F)c1	10863454	UHFVFFRMKNWILS-UHFFFAOYSA-N	288.344	2.739	0	50	CFAA	
Nc1ncnc(N[C@@H]2CCCC[C@H]2n2cccn2)c1Cl	225480316	DRAZLDIVKQBZDY-NXEZZACHSA-N	292.774	2.505	0	50	CFAA	
CCCn1nc(C)c(CN2CCCc3n[nH]cc32)c1C	225510659	ZXSJAOOUBLHUHI-UHFFFAOYSA-N	273.384	2.586	0	50	CFAA	
CCCc1nsc(NC(=O)Cc2ccsc2)n1	225533959	LUKAHZFURVGNTH-UHFFFAOYSA-N	267.379	2.733	0	50	CFAA	
Fc1cccc(CNCCc2ccc3c(c2)OCO3)c1	23634374	JETNMXDHZPMMPP-UHFFFAOYSA-N	273.307	2.887	0	50	CFAA	
CC(C)N1CCN(Cc2ccccc2Cl)C[C@H]1CCO	104467916	RPLVKGYENHHYSA-OAHLLOKOSA-N	296.842	2.617	0	50	CFAA	
CC(C)=Cc1c(-c2ccccc2)ncn1C[C@@H]1CNCCO1	65387146	PZIFHBDGWGMLDM-INIZCTEOSA-N	297.402	2.962	0	50	CFAA	
CC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N	34220043	YGNSHYRMOVKKSL-UHFFFAOYSA-N	273.311	2.978	0	50	CFAA	
CCOC(=O)C(=CNc1cc(C)ccc1F)C(=O)OCC	4107067	FSESAQBANFACTQ-UHFFFAOYSA-N	295.310	2.556	0	50	CFAA	
CCC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1	5524337	WKGLVVYVSZOONH-UHFFFAOYSA-N	262.334	2.599	0	50	CFAA	
CN1C[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C1=O	336094656	OQXXFIXLHQUARG-HNNXBMFYSA-N	298.317	2.634	0	50	CFAA	
Cc1ccc(N2CCN(Cc3cnc(C)[nH]3)[C@H](C)C2)cc1	215536252	TVRNRFLPLUPHGF-CQSZACIVSA-N	284.407	2.737	0	50	CFAA	
Cc1csc(C(C)(C)NC(=O)[C@@H]2O[C@@H](C)C[C@@H]2C)n1	282075630	ZKMAUNSMNLOPTJ-INTQDDNPSA-N	282.409	2.616	0	50	CFAA	
CCc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72140650	ZWBJXJQTKDCPTE-CYBMUJFWSA-N	269.348	2.765	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)N2CCCC[C@@H]2C)n1	9304926	MMIIEMOPUGXVAJ-QMMMGPOBSA-N	285.800	2.867	0	50	CFAA	
c1cc([C@H]2CCCCN2c2nc(C3CC3)ns2)n[nH]1	333672399	JDCWNPGNUAPKBF-LLVKDONJSA-N	275.381	2.870	0	50	CFAA	
C[C@@H](Cc1ccccc1)N1C(=O)NC(=O)[C@H]1c1ccccc1	71770999	RGMJIGDRQDVZJO-XJKSGUPXSA-N	294.354	2.911	0	50	CFAA	
COc1ccc(COCC(C)(C)[C@@H]2CCC(=O)O2)cc1	43763209	VFPWQXXLLFBUCK-AWEZNQCLSA-N	278.348	2.944	0	50	CFAA	
Cc1ccc(-c2cc(-c3nc([C@@H]4CCOC4)no3)[nH]n2)cc1	96148014	UWQNYDPVXLSBSB-GFCCVEGCSA-N	296.330	2.939	0	50	CFAA	
CCC[C@]1(CO)CCCN(c2ncccc2F)C1	91603952	BHLDQGMJSBSIRE-AWEZNQCLSA-N	252.333	2.600	0	50	CFAA	
OC[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2F)C1	92764282	UAVQPFYKURUOTQ-SECBINFHSA-N	277.261	2.659	0	50	CFAA	
CCc1cnccc1C(=O)N[C@@H]1C[C@@H](OC)C1(CC)CC	182574815	RMNJNQHPRBXHKE-HUUCEWRRSA-N	290.407	2.968	0	50	CFAA	
Cc1nccn1C[C@@H](C)NCC1(N(C)C)CCCCCC1	534649359	RJAMMQRSNLHWPD-OAHLLOKOSA-N	292.471	2.824	0	50	CFAA	
COCC(C)(C)CNC(=O)CC1CC(C)(C)NC(C)(C)C1	534584236	RCIDQEAXALGOME-UHFFFAOYSA-N	298.471	2.722	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(OCC(=O)O)c(Cl)c1	534653802	VGJQZMZARAILAQ-UHFFFAOYSA-N	280.711	2.810	0	50	CFAA	
Oc1cnnc2cc(Cl)c(Br)cc12	575438513	JHJXBSLOBWUMSC-UHFFFAOYSA-N	259.490	2.751	0	50	CFAA	
CC(C)c1cnc(N[C@@H]2CCN(C(C)(C)C)C2)nc1	822273329	PTGPIFHNKOPJMZ-CYBMUJFWSA-N	262.401	2.885	0	50	CFAA	
Cc1cccc([C@H](NC(=O)c2cc(C)nc(C)n2)C2CC2)n1	584890980	JAJRKFXKABYPSF-MRXNPFEDSA-N	296.374	2.678	0	50	CFAA	
C[C@@](CO)(NC(=O)CCCc1ccccc1Cl)C1CC1	1362473366	LKMBJUZAHRRODY-INIZCTEOSA-N	295.810	2.940	0	50	CFAA	
CCCNC(=O)N(Cc1cccc(F)c1)[C@H](C)COC	952985827	DTVIOQMZEXIHKS-GFCCVEGCSA-N	282.359	2.782	0	50	CFAA	
COc1ccc(N(C)C(=O)[C@H]2CCCO[C@@H]2C(C)C)cn1	408474808	RDUJONNNRAJAPO-DZGCQCFKSA-N	292.379	2.504	0	50	CFAA	
CCC(=O)N1CC[C@@H](C)C[C@@H]1CNC(=O)OC(C)(C)C	408517735	RGUWEIMZMOYSSS-VXGBXAGGSA-N	284.400	2.548	0	50	CFAA	
C[C@@H](SCCN(C)C)c1nnnn1C1CCCCC1	189064440	XTLCSRRLHQKJAW-LLVKDONJSA-N	283.445	2.534	0	50	CFAA	
C[C@H](O)C[C@H](C)CNCc1ccc(Cl)cc1F	189355726	VRVFCZNDJXJGLV-UWVGGRQHSA-N	259.752	2.976	0	50	CFAA	
C[C@H]1[C@@H](C(F)(F)F)CCN1c1ncccc1C(=O)O	647454657	XRBGRQBEAUKXPP-CBAPKCEASA-N	274.242	2.557	0	50	CFAA	
COc1cccc(-c2nnn(CC3CCCC3)n2)c1	192829536	ODRHWTBPEUFKFP-UHFFFAOYSA-N	258.325	2.539	0	50	CFAA	
Cc1cc(C)c2oc(N3CCc4c(O)ncnc4C3)nc2c1	649323386	HQDAPHQGARCRGY-UHFFFAOYSA-N	296.330	2.503	0	50	CFAA	
C[C@@]1(c2ccccc2)CN(C(=O)C2(C(F)F)CC2)CCO1	585089770	ZATANPYSYKFIQA-HNNXBMFYSA-N	295.329	2.806	0	50	CFAA	
CCC[C@]1(COC)CCCN1C(=O)NCc1ccco1	194575222	HXHJLXUFYYOTEB-OAHLLOKOSA-N	280.368	2.770	0	50	CFAA	
Cc1ncsc1CN[C@H](C1CCOCC1)C1CC1	651927694	CSQORLVQQUZHDB-AWEZNQCLSA-N	266.410	2.746	0	50	CFAA	
C=CC(=O)Nc1cccc(CNC(=O)c2ccsc2)c1	685944984	MPAAIUNSLYYEJN-UHFFFAOYSA-N	286.356	2.803	0	50	CFAA	
CC(C)Oc1ccc(-c2cncc(N(C)C)n2)cc1	1239957911	GTQXVQHHWYOZAG-UHFFFAOYSA-N	257.337	2.997	0	50	CFAA	
Brc1cnc(N2CCC[C@H]2c2ccon2)nc1	1615058681	UQTOYNYXIQWCGT-JTQLQIEISA-N	295.140	2.569	0	50	CFAA	
CCN1[C@H]2CC[C@H]1CC(NC[C@H](O)c1cccc(C)c1)C2	1616034621	KKBVRBVFMLBTLZ-BZSNNMDCSA-N	288.435	2.633	0	50	CFAA	
C[C@@H](CN1CCCCCC1)NCCc1ccc(O)cc1	1506397011	NZPRZCRMBHPQNW-HNNXBMFYSA-N	276.424	2.789	0	50	CFAA	
CCN(C[C@H]1CCCCO1)c1noc(C(C)C)n1	1529152336	JNXWAMRHMQEHSB-LLVKDONJSA-N	253.346	2.588	0	50	CFAA	
COc1ccc(C)nc1N(C)CCCn1nc(C)cc1C	1857666862	QQBDCJXSFRJWHM-UHFFFAOYSA-N	288.395	2.738	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3ccnc(C)c3)C[C@@H]21	1704313959	UZICBEBOCXTILK-VNQPRFMTSA-N	260.381	2.767	0	50	CFAA	
CCOC(=O)c1cc(NC(=O)N(CC)CC)c(C)nc1C	189644	KYUVDXVTXQRQFE-UHFFFAOYSA-N	293.367	2.749	0	50	CFAA	
O=C(NC(=O)c1ccccc1)Nc1ccc(F)cc1	4838406	LOWPYBLMLJDXJS-UHFFFAOYSA-N	258.252	2.788	0	50	CFAA	
COC(=O)c1ccccc1CSC1CCOCC1	129844649	SGCDOMNDPCMUFI-UHFFFAOYSA-N	266.362	2.885	0	50	CFAA	
COCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2	5092414	UJRANNLPBAFXTA-UHFFFAOYSA-N	296.370	2.951	0	50	CFAA	
Cc1nnc2c3ccccc3c(-c3ccc(O)cc3)nn12	13125556	PPRORSHMIZTQTH-UHFFFAOYSA-N	276.299	2.959	0	50	CFAA	
CCCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	16580509	LURQLKOIVKBMLC-STQMWFEESA-N	261.365	2.889	0	50	CFAA	
CCn1nc(-c2nc(C)nn2-c2ccc(F)cc2)cc1C	1857672860	KDADVWDGIVGWRW-UHFFFAOYSA-N	285.326	2.907	0	50	CFAA	
CN1CCC[C@@H](n2ccnc2-c2ccc3c(c2)OCCO3)C1	1857676421	NUXZHTYLWLFYEK-CQSZACIVSA-N	299.374	2.588	0	50	CFAA	
O=C(O)Cc1cccc(-c2cccc(-n3cnnc3)c2)c1	1875249666	OINUESAUBIBISS-UHFFFAOYSA-N	279.299	2.561	0	50	CFAA	
O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21	32915988	MLCPSWPIYHDOKG-BUHFOSPRSA-N	262.268	2.502	0	50	CFAA	in-vitro
O=c1ccnc(SCc2c(F)cccc2Cl)[nH]1	8637133	HOULWHXUFGLJCI-UHFFFAOYSA-N	270.716	2.855	0	50	CFAA	
COc1ncccc1-c1ccc([C@@H]2CCC(=O)N2)cc1	906538484	LEBLJUIXVPYWRA-AWEZNQCLSA-N	268.316	2.708	0	50	CFAA	
Cc1nonc1NC(=O)[C@]1(c2ccc(F)cc2)CC1(C)C	875270384	WIBZCPZVFNBGCD-OAHLLOKOSA-N	289.310	2.824	0	50	CFAA	
Cc1nc2nccnc2cc1-c1ccc(N2CCCC2)nc1	1875267556	XNKXCXRWRITWHY-UHFFFAOYSA-N	291.358	2.995	0	50	CFAA	
O=C(O)c1sc(Cl)cc1I	1875349857	PYRFNKNGDWPJSF-UHFFFAOYSA-N	288.493	2.704	0	50	CFAA	
C[C@@H]1CN(c2ccc(Cl)cn2)CCN1c1ccncc1	882821548	AYEPCNLSUYENKO-GFCCVEGCSA-N	288.782	2.845	0	50	CFAA	
CCCn1cc(CNc2cnc(-c3ccccc3)nc2)nn1	1775988346	NBQBAINJWVUMRN-UHFFFAOYSA-N	294.362	2.757	0	50	CFAA	
CC(C)C[C@@H](CC(=O)O)C(=O)N[C@@H]1CCCC[C@H]1F	899826892	HCKFYOLVSFDSHR-QJPTWQEYSA-N	273.348	2.520	0	50	CFAA	
Cc1cc(CN(C)Cc2nc3c(s2)CCCC3)on1	175540392	CXPIAXGJSRBNMX-UHFFFAOYSA-N	277.393	2.950	0	50	CFAA	
CCn1cc(CNc2nc3ccc(F)cc3[nH]2)c(C)n1	902080060	WOJCUDQILYQTBW-UHFFFAOYSA-N	273.315	2.839	0	50	CFAA	
COc1cccc(NC(=O)c2ccc3nsnc3c2)c1	4511170	HZHJSRGQQXQVKL-UHFFFAOYSA-N	285.328	2.952	0	50	CFAA	
CC[C@@H]1C[C@H]1C(=O)N1CCc2ccccc2[C@H]1CC(=O)O	2325808645	PNPRIBLENNFFAI-KCPJHIHWSA-N	287.359	2.633	0	50	CFAA	
COC[C@@](C)(CO)CNCc1ccc(CC2CCC2)cc1	2325842044	NALABSDIGVDSLR-GOSISDBHSA-N	291.435	2.764	0	50	CFAA	
O=C(O)[C@H](Cc1ccccc1)Nc1ncnc2ccccc12	132676	LTKPIKDYYKMLDA-HNNXBMFYSA-N	293.326	2.738	0	50	CFAA	
CC(C)(C)S(=O)(=O)c1ccc2nc3c(n2c1)CCCC3	185137	NWWYAULMPSIJDD-UHFFFAOYSA-N	292.404	2.785	0	50	CFAA	
O=Cc1cccn1-c1sc2c(c1C(=O)O)CCCC2	208141	RLHUXDYMGCWXPO-UHFFFAOYSA-N	275.329	2.928	0	50	CFAA	
Cc1nnc(NC(=O)C[C@H](C)c2ccccc2)s1	318137	KZOUUZXRHTZGGC-VIFPVBQESA-N	261.350	2.979	0	50	CFAA	
Cc1cc[n+](CCC[n+]2ccc(C)c(C)c2)cc1C	396354	KHMHAVUEZNXMIK-UHFFFAOYSA-N	256.393	2.586	0	50	CFAA	
Fc1ccc(NC(=S)NC[C@@H]2CCCO2)cc1Cl	34616	YVXPGTLCCNTMJN-VIFPVBQESA-N	288.775	2.945	0	50	CFAA	
COc1ccc(Br)c2cc(C(=O)O)[nH]c12	4237898	WZNIZZMLOIMBAK-UHFFFAOYSA-N	270.082	2.637	0	50	CFAA	
COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3N)cc1	4343456	FBGZOVPHHCRXEK-CQSZACIVSA-N	271.364	2.853	0	50	CFAA	
CCc1nnc2sc(Cc3ccc(Cl)cc3)nn12	4487479	PDTUACLZWBESFQ-UHFFFAOYSA-N	278.768	2.992	0	50	CFAA	
CCCOc1ccccc1C(=O)Nc1ccccc1C(N)=O	6698180	KFDGELLPPZEDQQ-UHFFFAOYSA-N	298.342	2.827	0	50	CFAA	
Cc1cc(NC(=O)c2cccc(-n3cnnc3)c2)ccc1O	6701392	WOTPYTWZWXWAJP-UHFFFAOYSA-N	294.314	2.534	0	50	CFAA	
COC(=O)[C@@H]1CN(Cc2ccccc2)c2ccccc2O1	7465980	CWSKUUHBXXKFDK-INIZCTEOSA-N	283.327	2.627	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccco2)c(C)c1	10023668	RNVSVTCREUYOPT-UHFFFAOYSA-N	259.305	2.705	0	50	CFAA	
CCOCCOc1ccc(C(=O)NC(C)(C)C)cc1	9818757	GPNARHDIVUUPFG-UHFFFAOYSA-N	265.353	2.630	0	50	CFAA	
C[C@@H](Cc1ccccc1F)N1C[C@@H](C)O[C@H](C)C1	23279934	RWXSTOGCNVPKTD-YNEHKIRRSA-N	251.345	2.866	0	50	CFAA	
Cc1n[nH]c([C@@H]2CN([C@H]3CCCc4ccccc43)CCO2)n1	247169775	RBKXOLYSNQHGPO-HOTGVXAUSA-N	298.390	2.564	0	50	CFAA	
O=C(Nc1cc(C2CCCC2)[nH]n1)[C@@H]1C[C@H]2CC[C@@H]1O2	135690512	MAFHJLPLIKJDDG-WZRBSPASSA-N	275.352	2.573	0	50	CFAA	
O=C(N[C@H]1CCc2ccccc21)c1cn[nH]c1C(F)(F)F	138253292	RKKFDKVQTQZMPJ-NSHDSACASA-N	295.264	2.846	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1cn2ccccc2n1	65461729	ZFSYOKSNQDZKPY-GFCCVEGCSA-N	261.369	2.628	0	50	CFAA	
Cc1ccc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	620634	LDLGJKBWGNYPLQ-STQMWFEESA-N	279.405	2.723	0	50	CFAA	
CO[C@@H]1CCC[C@@H]1NC(=O)C(C)(C)C1CCCC1	252481793	CRZVZBRYDXYWLU-QWHCGFSZSA-N	253.386	2.887	0	50	CFAA	
CCc1noc([C@H](C)N2CC[C@@H](Nc3ccccc3)C2)n1	229447789	YOHFBHJZGXCLHC-GXTWGEPZSA-N	286.379	2.879	0	50	CFAA	
C[C@@H]1CN(C)c2ccccc2CN1C(=O)Cc1ccoc1	128708067	XJDNTBADQZYFII-CYBMUJFWSA-N	284.359	2.689	0	50	CFAA	
c1ccc2c(c1)CC(Nc1ncnc3ccncc13)C2	357847761	JTGLJWDMXVOHBG-UHFFFAOYSA-N	262.316	2.604	0	50	CFAA	
O=C(CCc1cn2ccccc2n1)N[C@H]1CC[C@@H]2CCC[C@@H]21	77541082	SPMPEKSQBVCUOK-BPUTZDHNSA-N	297.402	2.962	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@H](N)CC1	72158094	YLGADNJSMHPUKV-AWEZNQCLSA-N	299.374	2.603	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(NCCCn3cccn3)n2n1	72432597	MXBIMHUTMGHCME-UHFFFAOYSA-N	298.394	2.860	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)C/C=C/c2ccc(F)cc2)C1	237775119	MOWVSJDDLGGGEG-KZSQQDEKSA-N	291.322	2.552	0	50	CFAA	
c1cc(CN(C[C@@H]2COCCO2)C2CCCCC2)co1	450438563	VKQZAOAYKCXOLV-MRXNPFEDSA-N	279.380	2.830	0	50	CFAA	
CC(C)Oc1nc(Br)nn1Cc1ccccc1	85863755	RGUXSOKQSXGTOF-UHFFFAOYSA-N	296.168	2.876	0	50	CFAA	
COC1CCN(c2ccnc(C(F)(F)F)c2)CC1	286307962	YWXJALYBGMWJQP-UHFFFAOYSA-N	260.259	2.716	0	50	CFAA	
Cc1nc2[nH]cnc2cc1-c1ccc(CN(C)C)cc1	426746129	RHBJCPHBLPKRBD-UHFFFAOYSA-N	266.348	2.995	0	50	CFAA	
CN(C(=O)c1cc[nH]n1)[C@@H]1C[C@@H](Oc2ccccc2)C1(C)C	288363352	WQPCPPRBMDJWOO-HUUCEWRRSA-N	299.374	2.728	0	50	CFAA	
CC(C)(C)c1cc(CN2CC[C@H](O)CC23CCC3)no1	334968236	QFFRBZCCQHGTEN-ZDUSSCGKSA-N	278.396	2.852	0	50	CFAA	
CCn1ncnc1-c1cc2ccccc2nc1OC	426627827	QLPOUGVWCMOOJL-UHFFFAOYSA-N	254.293	2.522	0	50	CFAA	
CSCCCNc1nc2c(s1)c(C)nn2C	95517735	BKXPWAPSEGZVLV-UHFFFAOYSA-N	256.400	2.503	0	50	CFAA	
CCCn1cc(C(=O)N(C)C2CCSCC2)c(C)n1	91426576	NKASSXSKOKILCS-UHFFFAOYSA-N	281.425	2.569	0	50	CFAA	
CCCCn1nc(CCSC)nc1-c1cnc(C)nc1	96152152	UDLPRYCYFZSLKI-UHFFFAOYSA-N	291.424	2.749	0	50	CFAA	
COc1cnc(CN2CCC[C@@H]2c2ccccn2)cc1O	244626593	FOONKJGDMJOGKS-CQSZACIVSA-N	285.347	2.528	0	50	CFAA	
CCCSCC(=O)NCc1nn(CC)c2ccccc12	244748543	OJMZQCPAIAHVLW-UHFFFAOYSA-N	291.420	2.816	0	50	CFAA	
O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@@H]1CCOC1	247497835	DNLRDENHONRPGP-SNVBAGLBSA-N	292.335	2.924	0	50	CFAA	
COc1ccc2c(c1)[C@H](C)N(C(=O)CCSC)CC2	299793345	IOMJVBYSRKBOEB-NSHDSACASA-N	279.405	2.894	0	50	CFAA	
COc1cc2c(cc1CN(C)CCCn1cccn1)CCC2	824616705	HJJCUCFLIPEXIK-UHFFFAOYSA-N	299.418	2.903	0	50	CFAA	
Cc1cccnc1C[C@@H](C)Nc1ncnc2[nH]ccc12	670441774	YCNMQDLHFZVHJP-LLVKDONJSA-N	267.336	2.704	0	50	CFAA	
Cc1nc[nH]c1C(=O)Nc1cc(Cl)ccc1N(C)C	952963998	LYCVLGFSLNBHCW-UHFFFAOYSA-N	278.743	2.690	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1cc(=O)c2ccccc2o1	952986841	GOIKBAWHBWEHCP-NSHDSACASA-N	269.300	2.584	0	50	CFAA	
CCc1nsc(N2CCCC[C@H](SC)C2)n1	301758475	FDWDYOCBSYCWCT-VIFPVBQESA-N	257.428	2.822	0	50	CFAA	
O=C(c1ccc(F)cc1Cl)N(C[C@H]1CCCN1)C1CC1	186540833	QKRCGSZCXWZFNT-LLVKDONJSA-N	296.773	2.836	0	50	CFAA	
CCc1ccc(CNc2ncnc3[nH]ncc23)s1	170633089	CTELMSGPFBVJKD-UHFFFAOYSA-N	259.338	2.589	0	50	CFAA	
C[C@H](NC1CCC(=C2CCC2)CC1)c1ncn(C)n1	583651304	KJEHJGMSTJYPLY-NSHDSACASA-N	260.385	2.889	0	50	CFAA	
CCOc1nc(Nc2c(C)nn(C)c2C)ncc1Cl	651292947	XYZPZIUDMSJTAB-UHFFFAOYSA-N	281.747	2.623	0	50	CFAA	
CCN(C(=O)c1ccc(C)nc1NC)C1CCCC1	585134274	KTBQDJAPFAEIKZ-UHFFFAOYSA-N	261.369	2.836	0	50	CFAA	
O=C(/C=C/c1ccccc1)NCc1cnoc1C1CC1	585363296	VOHCAYMGPWOAGM-RMKNXTFCSA-N	268.316	2.882	0	50	CFAA	
O=C(NC1CC1)[C@@H]1CCC[C@@H](NC[C@@H]2CC=CCC2)C1	195545013	ZHQPKEDKFNJVMT-IIAWOOMASA-N	276.424	2.770	0	50	CFAA	
C=CC(=O)Nc1cccc(CNC(=O)c2ccccc2)c1	685944829	BCVDXIKXONEPEE-UHFFFAOYSA-N	280.327	2.741	0	50	CFAA	
Cc1ccc(-c2nc(C3(c4ccncc4)CCC3)no2)nn1	656035590	MXNUBBYGSWMNDU-UHFFFAOYSA-N	293.330	2.700	0	50	CFAA	
Cc1ncncc1[C@H](C)NC[C@@]1(C)CCO[C@H]1C1CC1	571418440	YEROYFKUQAHCID-KNXALSJPSA-N	275.396	2.641	0	50	CFAA	
COCC1(N(C)C(=O)Nc2ccc(F)c(C(C)=O)c2)CC1	1615057402	BSSFTJZNPYKUOA-UHFFFAOYSA-N	294.326	2.671	0	50	CFAA	
O=C(Nc1ccccc1)NC1Cc2ccccc2C1	171383	AULNCYKSMQNFTO-UHFFFAOYSA-N	252.317	2.976	0	50	CFAA	
Cc1nc(N2CCC3(CCN(C)CC3)C2)c2ccccc2n1	1506395251	FUGCVCVONDBHTD-UHFFFAOYSA-N	296.418	2.860	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)Cc1ccc2c(c1)OCO2	1506408551	NAGITMMQCBODLT-CQSZACIVSA-N	287.359	2.915	0	50	CFAA	
CNC(=O)C[C@@H]1CCN(c2cc(C)c3ccccc3n2)C1	1506412453	CXKMLJOJYWIQJO-ZDUSSCGKSA-N	283.375	2.506	0	50	CFAA	
CC(=O)c1ccc(N(C)CC[C@H]2CCCCO2)nc1	1529158584	GUBCXAMLBJAMRO-CQSZACIVSA-N	262.353	2.680	0	50	CFAA	
Cc1nn(C)c2c1[C@H](Nc1ncc(Cl)cn1)CCC2	1857680659	MEEPYZVALRLMCG-SNVBAGLBSA-N	277.759	2.661	0	50	CFAA	
O=C(CSCCO)Nc1cccc(Cl)c1Cl	5013834	AVQDXPQGLCOZBX-UHFFFAOYSA-N	280.176	2.657	0	50	CFAA	
Cc1cccc(C)c1NC(=O)CNC(=O)C1CCCCC1	13011906	MUCHPXMFWHTTEA-UHFFFAOYSA-N	288.391	2.938	0	50	CFAA	
Cc1ccc(NC(=O)C[C@H]2Nc3ccccc3OC2=O)cc1	16577405	MMMJZPIFWLNYFI-CQSZACIVSA-N	296.326	2.723	0	50	CFAA	
CCn1cc(NCc2c(Cl)ccc(OC)c2F)nn1	19758878	DPUDVTRIICPPMW-UHFFFAOYSA-N	284.722	2.711	0	50	CFAA	
Clc1cccc(OCCN2CCOCC2)c1Cl	19770671	ZKEQLDJGIFMHNV-UHFFFAOYSA-N	276.163	2.704	0	50	CFAA	
COc1cccc(-c2nccn2[C@H]2CCCN(C)C2)c1	1857730263	OSZDXQQONJMGLX-AWEZNQCLSA-N	271.364	2.825	0	50	CFAA	
CC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1	175040	KUXBUVMJJWDAEU-UHFFFAOYSA-N	251.289	2.984	0	50	CFAA	
NCCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1	225446790	RYNWSUVHVSKXTC-UHFFFAOYSA-N	280.780	2.757	0	50	CFAA	
OCc1cc(Br)cc(C(F)(F)F)c1	21982574	MPYFWGBMAYFJOH-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	in-vitro
C[C@H](O)c1ccc(-c2ccc3c(c2)CC[C@H](N)C(=O)N3)cc1	906186233	WRBFNCVHSFLKQT-ZBEGNZNMSA-N	296.370	2.619	0	50	CFAA	
CCOc1ccc2ccccc2c1C(=O)N[C@H]1C[C@@](C)(O)C1	822923544	DRCOIWXLOFPKGR-QGGXVJLZSA-N	299.370	2.882	0	50	CFAA	
C=CC(=O)N1CC2(CCOCC2)[C@@H]1c1ccccc1	863971469	UNPGITPMJLFAMS-HNNXBMFYSA-N	257.333	2.553	0	50	CFAA	
CC(C)(C)c1ncc(C(=O)NCC2[C@H]3CC[C@H]23)s1	1875300384	BCJRBWSDUATBEZ-IUCAKERBSA-N	264.394	2.826	0	50	CFAA	
CC(C)(C)c1nccc(Oc2ccc(C(N)=O)cc2F)n1	1775994291	UMWMNINIECWTLG-UHFFFAOYSA-N	289.310	2.804	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2C[C@@H](C(=O)O)CC[C@H]2C)c1	263525971	UBMXCTIHJRIFRG-OLZOCXBDSA-N	275.348	2.629	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)CCCCN)cc2)c1C	2325795707	UQFXEVJEBWMLRI-UHFFFAOYSA-N	286.379	2.557	0	50	CFAA	
O=C(O)c1cc(N2CC=C(c3cccc(F)c3)CC2)ncn1	2325826306	XKMDHYVCKLCMAD-UHFFFAOYSA-N	299.305	2.608	0	50	CFAA	
OCn1nc(-c2cccc(Br)c2)oc1=S	62739	HBOAVTQXCGXJMH-UHFFFAOYSA-N	287.138	2.585	0	50	CFAA	
CC(C)C[C@H](Nc1ncnc2ccccc12)C(=O)O	64826	ZXCCLHAPTDCVKL-LBPRGKRZSA-N	259.309	2.541	0	50	CFAA	
CC(C)C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1	380686	XXVDXKAAWAFSQL-UHFFFAOYSA-N	289.360	2.990	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)NCc1ccccn1	441112	UOZCWERRDGOOMG-UHFFFAOYSA-N	260.724	2.594	0	50	CFAA	
c1ccc(COc2ccc(CNn3cnnc3)cc2)cc1	467787	QHUYWJZWBYPNSA-UHFFFAOYSA-N	280.331	2.601	0	50	CFAA	
COc1ccc(C(=O)Nc2cc(Cl)ccn2)cc1	474446	LAECHVMSKMEEMH-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
c1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1	524741	HMGTVNDFIIYBIR-UHFFFAOYSA-N	279.328	2.915	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C(=O)NC2CCCCC2)c1	2961329	HKQKGFAEEUCCDR-UHFFFAOYSA-N	274.364	2.691	0	50	CFAA	
Cc1ccccc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1	4989683	RTUSZAVSEQSIOX-UHFFFAOYSA-N	299.282	2.644	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccc(OCC)cc2)CC1	4990116	WESJJGPPALBMLG-UHFFFAOYSA-N	291.391	2.860	0	50	CFAA	
CC(C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1	6660682	DKEKMQUQEBOMDR-UHFFFAOYSA-N	279.727	2.662	0	50	CFAA	
CCCCn1nnnc1NC/C=C/c1ccccc1	6697217	GPDFXSSKFFHLMZ-JXMROGBWSA-N	257.341	2.599	0	50	CFAA	
CC(C)(C)c1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)no1	6731288	NEDYCXBBXAJTBT-NXEZZACHSA-N	292.335	2.578	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1OC	6742454	IMYGFIFETUTWAQ-UHFFFAOYSA-N	299.370	2.871	0	50	CFAA	
Cc1c(Cl)ccc(S(=O)(=O)n2cccn2)c1Cl	8714885	WDUBXYMRTIODCE-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
CON(C)C(=O)c1ccc(Cl)c(Br)c1	113272512	FXVFKTNTUFYIQQ-UHFFFAOYSA-N	278.533	2.736	0	50	CFAA	
COc1cc(C)c(-c2nc(Cn3cncn3)c(C)o2)cc1C	67459554	JPYNTDNQTQABOG-UHFFFAOYSA-N	298.346	2.915	0	50	CFAA	
Cc1nc(CN)cc(N2CCC[C@@H]2CCc2ccccc2)n1	67713533	RDJLWJGNCGGCQI-QGZVFWFLSA-N	296.418	2.845	0	50	CFAA	
COc1ccc(-c2ccc([C@H](C)N3CCOCC3)cc2)nn1	67458620	UEBWTIMUTHDRFR-ZDUSSCGKSA-N	299.374	2.545	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)cnn1	280689976	WDAQJHVBSOJENF-CZUORRHYSA-N	299.349	2.990	0	50	CFAA	
CC1(C)C[C@]2(C)OC(=O)N(N)[C@@]2(C)c2ccccc21	1430478	ALZBBOODPCGPGA-GJZGRUSLSA-N	260.337	2.668	0	50	CFAA	
Cc1cc(CC(=O)N2CC[C@@H](C3CCCCC3)C2)on1	219906576	XBKFDQGSEFCFLR-CQSZACIVSA-N	276.380	2.954	0	50	CFAA	
Cc1nccc(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1	229747514	CELBOGNRTYKIMG-PVXIVEMSSA-N	273.380	2.730	0	50	CFAA	
CN(C)C[C@H]1CCCC[C@@]1(O)c1ccc(Cl)nc1	34399294	XACXTIXNRHOMPK-TZMCWYRMSA-N	268.788	2.674	0	50	CFAA	
Cc1nnc([C@H](C)N2CC[C@@H](C)[C@H](n3ccnc3)C2)s1	230246021	VHHKUNNWRMAQFJ-NTZNESFSSA-N	291.424	2.687	0	50	CFAA	
CCc1ccc(C(=O)OC)cc1I	39951739	JTKHZRNJWHCKFS-UHFFFAOYSA-N	290.100	2.640	0	50	CFAA	in-vitro
Cc1cccnc1C[C@@H](C)N(C)C(=O)c1ccoc1C	71314953	IWNTZSFTUDFGLY-GFCCVEGCSA-N	272.348	2.995	0	50	CFAA	
CC(C)CCNC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C	33088927	DRCUTWCPBPFUPV-GFCCVEGCSA-N	298.386	2.895	0	50	CFAA	
O=C(CCc1cnc2ccccc2c1)N1CCCC1	335757875	BDTUDAWJZZZTEO-UHFFFAOYSA-N	254.333	2.790	0	50	CFAA	
CCCc1cc(NC[C@@H](C)n2cc(C)cn2)n2nccc2n1	72129365	MMVVJECNPSLKRI-CYBMUJFWSA-N	298.394	2.860	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2cc(C)c3ccccc3n2)C1	158896970	LLFILXHBFWGZNG-AWEZNQCLSA-N	297.402	2.615	0	50	CFAA	
Cc1ccc(C(=O)N2CCC(c3ccccc3)CC2)nn1	336281775	QGSXYBHCXVUZOH-UHFFFAOYSA-N	281.359	2.805	0	50	CFAA	
O=C(Nc1cc[nH]n1)Nc1nc(C2CCC2)cs1	282916057	DKPIWWWPVMKFOU-UHFFFAOYSA-N	263.326	2.778	0	50	CFAA	
CN(C)C(=O)N1CCCC[C@H]1CCc1cccc(O)c1	72149584	RUIJFRDGWNXHDU-AWEZNQCLSA-N	276.380	2.861	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(c1nc3ccccc3s1)CC2	240412875	FOMNEWLGPYZIFE-RYUDHWBXSA-N	273.405	2.969	0	50	CFAA	
O=C(N[C@@H]1COC2(CCCCC2)C1)c1ccncc1Cl	426360180	XWYLNMMPHBUGLR-NSHDSACASA-N	294.782	2.957	0	50	CFAA	
CC(C)N1CC[C@H](Cn2sc3ccccc3c2=O)C1	95359913	WHBPJXUOBLNMEB-LBPRGKRZSA-N	276.405	2.793	0	50	CFAA	
COC(=O)/C=C/c1ccc(Br)cc1F	97756697	XRTIKCDGWXFCNF-HWKANZROSA-N	259.074	2.774	0	50	CFAA	
C[C@@H]1CN(C(=O)CCCCc2ccccc2)C[C@]1(C)O	91624552	KQVJNNUDXVRAFW-PBHICJAKSA-N	275.392	2.629	0	50	CFAA	
CCN(Cc1csc(C)n1)C[C@H]1CCCCO1	244633254	FZUSWGUTXSEFIY-CYBMUJFWSA-N	254.399	2.843	0	50	CFAA	
Cc1nc(C2CC2)ccc1C(=O)N1CCCc2n[nH]cc21	295830380	CJFOVXOTAKZXHB-UHFFFAOYSA-N	282.347	2.584	0	50	CFAA	
Cc1cccc(Cn2c[n+](Cc3ccccc3)cn2)c1	252503884	VGZNZGSUMMJIJA-UHFFFAOYSA-N	264.352	2.576	0	50	CFAA	
CCCC[C@H]1CN(CCC(=O)O)Cc2ccccc2O1	299785652	RECVHNNZIRDKKX-AWEZNQCLSA-N	277.364	2.915	0	50	CFAA	
CCC1CCC(N)(CNC(=O)NC2CCCC2)CC1	725254762	APCQVAAQVMXVDT-UHFFFAOYSA-N	267.417	2.526	0	50	CFAA	
Cc1cnn(CCC(=O)N[C@@H](C)C2=CCCCC2)c1	827989705	WSXADZVVZKFRBI-ZDUSSCGKSA-N	261.369	2.587	0	50	CFAA	
Cc1cccc(-n2nc(C)nc2[C@H]2CC[C@@H](O)CC2)c1	828865629	YCUVYQDEGYPSGS-OTVXOJSOSA-N	271.364	2.903	0	50	CFAA	
Cc1ccc(CNc2nc3ccccc3[nH]c2=O)cc1	44804453	RNTPZQNCLBUQJX-UHFFFAOYSA-N	265.316	2.844	0	50	CFAA	
Cc1cncc(-c2cccc([C@@H]3COCCN3)c2)c1	629735028	FDAOUPHRUZOTMZ-INIZCTEOSA-N	254.333	2.718	0	50	CFAA	
CCOC(=O)[C@H](NCc1ccccc1F)C(C)C	170076945	QGJNRFIBFXGFPA-CYBMUJFWSA-N	253.317	2.503	0	50	CFAA	
COc1ccc2oc(CNc3ncccn3)cc2c1	170603093	ABBKAISACHGBOM-UHFFFAOYSA-N	255.277	2.844	0	50	CFAA	
Cc1c(NC(=O)NC[C@]2(C)CC[C@H](C)C2(C)C)nnn1C	667254793	AFDGEPFTXHOHNF-BONVTDFDSA-N	293.415	2.707	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H]([C@@H](C)N)C1)c1ccccc1F	585086653	NVMXPXCIVUVHSJ-XMNZZIDVSA-N	290.382	2.815	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCc4nc[nH]c4C3)c2c1	585086103	OOABRPHVLGPDPB-UHFFFAOYSA-N	295.342	2.917	0	50	CFAA	
CCC1CCN(C(=O)c2cccc3ncn(C)c23)CC1	585124333	FGNIGWBTQRPHFQ-UHFFFAOYSA-N	271.364	2.836	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccc(F)cc1)c1[nH]nc2c1CCCC2	194965160	JUWYISOKEFXTDB-DZGCQCFKSA-N	299.349	2.714	0	50	CFAA	
C=CC(=O)N(CC)CC(=O)N(CC)c1ccc(F)c(C)c1	913819058	XSLACTJGVSGYHS-UHFFFAOYSA-N	292.354	2.522	0	50	CFAA	
CCc1ccncc1NC(=O)c1ccn(CC(F)(F)F)n1	1615548312	MLZISFNTSATWJY-UHFFFAOYSA-N	298.268	2.655	0	50	CFAA	
C[C@@H]1C[C@@H](c2nc([C@]3(C)CCCCO3)no2)CCO1	1616037302	IJTVJEYXCKFSGX-SUNKGSAMSA-N	266.341	2.768	0	50	CFAA	
Nc1ncccc1CN1CCCC[C@H]1c1nccs1	215221472	MUQOVUKTGFSHGR-LBPRGKRZSA-N	274.393	2.848	0	50	CFAA	
Cc1cccc(CN(c2ccccc2)S(C)(=O)=O)c1	1063376	MKUODLNBQGEQQJ-UHFFFAOYSA-N	275.373	2.961	0	50	CFAA	
CCN1CCC[C@H]1CN(CCOC)Cc1sccc1C	1506398510	CQXULPGBNMEGDZ-HNNXBMFYSA-N	296.480	2.989	0	50	CFAA	
COCC1(N[C@@H]2CCN(c3ccccc3)C2)CCCC1	1506410946	MTFFECQPNPAYQH-OAHLLOKOSA-N	274.408	2.814	0	50	CFAA	
CCCCc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1	2857483	CWDIWZKPMSZCKB-CQSZACIVSA-N	277.364	2.868	0	50	CFAA	
CCc1ncnc(N2CCC[C@@]3(CCC[C@H]3OC)C2)c1F	1704298234	ICGOKWBSPREUIU-CJNGLKHVSA-N	293.386	2.964	0	50	CFAA	
COc1ccccc1[S@@](=O)NC1CCCCC1	5362012	GTQYPSODWLXDOU-KRWDZBQOSA-N	253.367	2.640	0	50	CFAA	
O=C(NCc1ccccc1)C(=S)NC1CCCCC1	14136971	SIWKYPORKHOVKA-UHFFFAOYSA-N	276.405	2.553	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1O	16649700	NGVIYVPDKPVFHP-STQMWFEESA-N	267.756	2.716	0	50	CFAA	
COC(=O)c1ccoc1/C=C/c1ccc2c(c1)OCO2	2532429	CSQSJUVUBXNNID-DUXPYHPUSA-N	272.256	2.965	0	50	CFAA	
C[C@@H]1CN(C(=O)/C=C/c2ccc(Cl)cc2)C[C@@H](C)O1	4599296	NQTUZQVOBZEYMF-ZOUVEMKTSA-N	279.767	2.989	0	50	CFAA	
Cc1noc([C@H](NCc2occc2C)C2CCOCC2)n1	328619315	FSLIXAVSLCEEJF-CQSZACIVSA-N	291.351	2.537	0	50	CFAA	
O=C(CO)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1	336057269	GVXLVKFKQJCLMV-LBPRGKRZSA-N	287.281	2.751	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccc(F)cc1	236811	YRHOLOANCOIQFP-CQSZACIVSA-N	265.328	2.743	0	50	CFAA	
Cc1ccc(Cc2noc(C[C@@H]3CCCNCC3)n2)s1	823225715	ULRBLKAQQUVZGJ-GFCCVEGCSA-N	291.420	2.963	0	50	CFAA	
Cc1nc(C2CC2)nc(C)c1C(=O)NCC1CCC1	1875280587	YIIRCFDLDQOJFP-UHFFFAOYSA-N	259.353	2.501	0	50	CFAA	
CN(Cc1noc2c1COCC2)Cc1cccc2[nH]ccc12	1875271417	KGGLFHLHNVUNNU-UHFFFAOYSA-N	297.358	2.861	0	50	CFAA	
C=CC(=O)N1CCC[C@H](Cc2ccccc2OC)C1	888102194	GUYMCQPRVKILLW-CYBMUJFWSA-N	259.349	2.662	0	50	CFAA	
CCOC(=O)CSc1nccn1Cc1ccccc1	23634560	KTJKVWQGNFLOSM-UHFFFAOYSA-N	276.361	2.587	0	50	CFAA	
CC1(C)[C@H](C(F)(F)F)CCN1Cc1cnns1	334219629	ZNVXVFMYCPIWRL-MRVPVSSYSA-N	265.304	2.701	0	50	CFAA	
C[C@H](Nc1cc(Cl)nc(N)n1)c1ccc2c(c1)CCO2	141080542	DZURTICOPRAFLX-QMMMGPOBSA-N	290.754	2.820	0	50	CFAA	
Cc1c(-c2nc([C@@H]3CC[C@@H](F)C3)no2)cnc2ccnn12	2325788844	LQQXPLWFLQALBZ-NXEZZACHSA-N	287.298	2.693	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccsc3)N2C1	2325864275	KZRLASZUWULOBU-NQBHXWOUSA-N	263.410	2.869	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)c1	396880	JKJDVUBOKIYPAH-STQMWFEESA-N	262.353	2.945	0	50	CFAA	
O=Cc1ccccc1OCc1ccc(C(=O)O)cc1	450341	HAMHSPLHZAFUHD-UHFFFAOYSA-N	256.257	2.776	0	50	CFAA	
CSc1ccc(S(=O)(=O)N2CCCCC2)cc1	581080	FRSFVRBOOVBQDF-UHFFFAOYSA-N	271.407	2.583	0	50	CFAA	
COCCCNC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1	2862815	SLAAPQLLRIDTKG-CYBMUJFWSA-N	293.407	2.904	0	50	CFAA	
CC(C)(C)Nc1nc(Cl)nc(NCc2ccco2)n1	2905226	NOPXYKNMPGMKQP-UHFFFAOYSA-N	281.747	2.941	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C	4824813	WDGOQMYGRVCEDO-OLZOCXBDSA-N	273.332	2.909	0	50	CFAA	
CCOc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1	6700549	OULHAYAXFKVIRG-UHFFFAOYSA-N	294.376	2.642	0	50	CFAA	
Cc1c(C(=O)CSc2nnc[nH]2)c2ccccc2n1C	9028082	NBUCSJAJLKNRRP-UHFFFAOYSA-N	286.360	2.580	0	50	CFAA	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1C1CCCCC1	100544307	ZJJNIUBIMNOBCI-NEPJUHHUSA-N	267.756	2.837	0	50	CFAA	
CCC1(C)CN(C(=O)NC2Cc3ccccc3C2)C1	464335670	WFUUGZSIBNONCE-UHFFFAOYSA-N	258.365	2.595	0	50	CFAA	
C[C@@H](COc1ccccc1)NCc1cn2ccccc2n1	65530755	FCOXJKZXWSGDIQ-AWEZNQCLSA-N	281.359	2.891	0	50	CFAA	
CCO/C=C/C(=O)Nc1ccc(Br)cc1	22053342	VIIWJXDWZVDVTN-BQYQJAHWSA-N	270.126	2.938	0	50	CFAA	in-vitro
O=C1CCCN1CCc1noc(-c2ccc3occc3c2)n1	20255013	XTNJZSUXKYVWDY-UHFFFAOYSA-N	297.314	2.648	0	50	CFAA	
Cc1cc(-n2nc(C)nc2-c2n[nH]c3ccccc23)ccn1	67540701	FKHFYSIKDJUSFW-UHFFFAOYSA-N	290.330	2.822	0	50	CFAA	
C[C@@H]1CCC[C@@H](CC(=O)N2CCC[C@@H](n3cncn3)C2)C1	229437836	ASCIWNSFHMHJMU-RBSFLKMASA-N	290.411	2.658	0	50	CFAA	
O=C(Nc1nnc(C2CC2)s1)c1cccnc1Cl	371847	PTLZVAAKQVEJRT-UHFFFAOYSA-N	280.740	2.716	0	50	CFAA	
COc1cc2oc(C(=O)O)cc2cc1Br	39213171	RKNWDMISPSACLI-UHFFFAOYSA-N	271.066	2.902	0	50	CFAA	
CC(C)Oc1nc(Br)nn1[C@H]1CCCCO1	216628724	AKNZQSKHHKRCLA-MRVPVSSYSA-N	290.161	2.527	0	50	CFAA	
CC1(C(=O)N[C@@H]2CCn3ccnc3C2)CCCCCC1	336100818	JTEHVVGUDNMXOG-CYBMUJFWSA-N	275.396	2.675	0	50	CFAA	
Cn1ccnc1-c1ccc(-c2ccc(F)cc2)nn1	215764102	YGORUOWJEMHUNW-UHFFFAOYSA-N	254.268	2.683	0	50	CFAA	
Cc1ccnc(N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1	335604748	RBPLPZFHHZJFQU-CVEARBPZSA-N	267.376	2.569	0	50	CFAA	
CCCCc1nc(CN2C[C@@H](N(C)C)[C@H](CCC)C2)c[nH]1	82121196	RWIWWZIOBHEFDO-GDBMZVCRSA-N	292.471	2.914	0	50	CFAA	
CO[C@H]1C[C@@H](N(C)Cc2ccc(C(=O)O)cc2)C12CCC2	263364288	VNZBVRVWWDDADA-CABCVRRESA-N	289.375	2.774	0	50	CFAA	
Cn1nccc1C1=CCN(CC[C@H](O)c2ccccc2)CC1	288784454	CAPXEEKMFOTLDI-SFHVURJKSA-N	297.402	2.633	0	50	CFAA	
CNc1ccc(-c2ccc([C@@H](C)N(C)C)cc2)nn1	96163783	RWLDNEOYEGUURG-LLVKDONJSA-N	256.353	2.808	0	50	CFAA	
CC(C)CCNC(=O)[C@@H](c1cccc(F)c1)N(C)C	95352513	IEKPWPAQIYLZAX-CQSZACIVSA-N	266.360	2.591	0	50	CFAA	
Cn1ccc2ccc(-c3nc([C@H]4CCOC4)no3)cc21	96138817	OWXHBTCBIXJOGF-LBPRGKRZSA-N	269.304	2.732	0	50	CFAA	
CN(C(=O)c1cccnn1)[C@H]1CCCc2ccccc21	91460703	NCLPLWWSIYBLBW-HNNXBMFYSA-N	267.332	2.626	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1cc(-c2ccncc2)no1	243893599	ASRSSCJGSUYJHR-UHFFFAOYSA-N	298.346	2.973	0	50	CFAA	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N[C@H]2CCN3CCCC[C@H]23)c1	248124868	ZUAHEXVYJBMJTO-XLAORIBOSA-N	298.430	2.842	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CNC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	606422353	SYRZWYRPHCBUAH-QAETUUGQSA-N	287.403	2.537	0	50	CFAA	
Cc1cccc(CC2(NC(=O)C[C@H]3CCOC3)CC2)c1	534578485	DIPVUPIWLSLLQC-OAHLLOKOSA-N	273.376	2.613	0	50	CFAA	
CCN(C(=O)Nc1ccc(F)c(F)c1)C1CCOCC1	299779370	UBENLTUHWMVIRW-UHFFFAOYSA-N	284.306	2.998	0	50	CFAA	
CCc1ccnc(C(=O)Nc2ncncc2C(C)C)c1	1361963419	PULGXAUPKMMOTN-UHFFFAOYSA-N	270.336	2.810	0	50	CFAA	
CCOc1ccc(C)cc1S(=O)(=O)N1CC=C[C@@H]1CC	952971815	YBTZGWKVYNJEAX-ZDUSSCGKSA-N	295.404	2.733	0	50	CFAA	
CS(=O)(=O)c1ccccc1NCCC[C@H]1CCCCO1	302241998	YFPBKCKKAHJXPE-CYBMUJFWSA-N	297.420	2.851	0	50	CFAA	
COc1ccccc1Cc1noc([C@@H]2CCCO2)n1	273748052	PKJSNDZAJWGAFS-LBPRGKRZSA-N	260.293	2.521	0	50	CFAA	
Cc1ccn2ncc(C(=O)N[C@H]3CCCC(C)(C)C3)c2n1	276935457	OWDMCEJDHGQDRP-LBPRGKRZSA-N	286.379	2.736	0	50	CFAA	
CCOC(=O)Nc1ccc(NC(=O)[C@@H](CC)[C@@H](C)O)cc1	170610235	QHCVURKACRZPBX-MFKMUULPSA-N	294.351	2.601	0	50	CFAA	
FC(F)Oc1ccccc1CCN[C@H]1CCCOC1	188725854	SGJCBPLOOAAQCO-LBPRGKRZSA-N	271.307	2.599	0	50	CFAA	
Cc1nc(CN2CC[C@@H](c3nc(C4CC4)no3)C2)oc1C	579504705	DEFKHLFBNFSTMY-GFCCVEGCSA-N	288.351	2.541	0	50	CFAA	
CC[C@H](OC1CCCCC1)C(=O)Nc1nccc(C)n1	194670536	AYBOFUIRKJNZIB-ZDUSSCGKSA-N	277.368	2.851	0	50	CFAA	
Cc1cnc(CNc2cc(C(C)C)nc(C)n2)cn1	65375391	YYOSFUHXORCHAA-UHFFFAOYSA-N	257.341	2.619	0	50	CFAA	
Cc1cnc2cc(C(=O)N[C@@H]3CCC(F)(F)C3)ccn12	654914579	LZLBYEMTAIWSMS-LLVKDONJSA-N	279.290	2.560	0	50	CFAA	
C[C@@H](NC(=O)c1cccc(Br)c1)[C@H]1CCCO1	1054473	VGGSHMQBFABOPC-BXKDBHETSA-N	298.180	2.746	0	50	CFAA	
CCCN(CC(=O)O)C(=O)c1ccc(Cl)c(C)c1	138099129	NXURPJNWKLGFJK-UHFFFAOYSA-N	269.728	2.585	0	50	CFAA	
CCOc1ccccc1/C=C1/C(=O)N(CC)C(=S)N1C	473410	IEPJXUOIEOPRKF-BENRWUELSA-N	290.388	2.505	0	50	CFAA	
CC(C)n1cc(CN2CCC[C@@H](CCC(=O)O)C2)cn1	232774700	GYGWNWPVKYUCBY-ZDUSSCGKSA-N	279.384	2.541	0	50	CFAA	
COc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]4(C)C3)cc2c1	1772815153	XISFYJIBRRTDRL-BZNIZROVSA-N	270.332	2.659	0	50	CFAA	
C[C@H]1Cc2cc(CNc3ncnc4cc[nH]c34)ccc2O1	1772815256	NFQMIQKOUDZWOI-JTQLQIEISA-N	280.331	2.893	0	50	CFAA	
c1nc(NCc2nncn2C2CCCCC2)c2[nH]ccc2n1	1772809007	IPBAXQNNXMYUHX-UHFFFAOYSA-N	297.366	2.667	0	50	CFAA	
Cn1cnnc1SCc1c(F)cccc1Cl	5749034	DDTBRRVAEYHCCR-UHFFFAOYSA-N	257.721	2.900	0	50	CFAA	
CSc1ccccc1C(=O)NCCCN1CCCC1	13646264	VCNOIEWPWFGUOU-UHFFFAOYSA-N	278.421	2.624	0	50	CFAA	
CCCOc1cccc(C(=O)NC2CCN(CC)CC2)c1	16603254	XURLUOIJJYZBSE-UHFFFAOYSA-N	290.407	2.690	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCCN(C)CC1	19632968	DUIQNQBVGGSWJS-UHFFFAOYSA-N	284.403	2.986	0	50	CFAA	
O=C(O)[C@H]1CC[C@@H](C(=O)N2CCC[C@@H]2c2ccccc2)C1	236445406	KEDPJXVQIVWRPY-QLFBSQMISA-N	287.359	2.851	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21	4899626	POJYGQHOQQDGQZ-AXFHLTTASA-N	269.341	2.639	0	50	CFAA	in-vitro
Cc1ccc2ccccc2c1CN1CC[C@@H](O)C[C@H]1C(=O)O	248328979	CNNFJQUKBFCFGR-PBHICJAKSA-N	299.370	2.558	0	50	CFAA	
O=C(Nc1ccccc1)c1ccc(CN2CCOCC2)cc1	19770365	CBCNPBXVHORZNA-UHFFFAOYSA-N	296.370	2.771	0	50	CFAA	
Cc1cc2c(cc1-c1ccc3nc(O)n(C)c3c1)CNCC2	904782287	POJJSNJLSVTDPJ-UHFFFAOYSA-N	293.370	2.900	0	50	CFAA	
COc1cc(-c2noc(Nc3ccccc3)n2)sn1	952883429	WZMSXMWMQRRBRB-UHFFFAOYSA-N	274.305	2.945	0	50	CFAA	
C[C@H]1Cc2n[nH]cc2CN(Cc2ccccc2F)C1	952994671	STJBRXUQOJROEY-NSHDSACASA-N	259.328	2.743	0	50	CFAA	
C[C@H](C(=O)N[C@@H]1Cc2ccccc2[C@H]1N)c1cccc(F)c1	1875276752	XZHXRMKMJQOMJO-YMRXKLBXSA-N	298.361	2.670	0	50	CFAA	
O=C(N[C@@H]1[C@@H]2CCCC(F)(F)[C@H]21)c1cc(C(F)F)[nH]n1	1875308422	FYJXCWWSNQEKOI-JISRMSBWSA-N	291.248	2.511	0	50	CFAA	
Cc1cc[nH]c(=N)c1NC(=O)Cc1cccc(Cl)c1	1875331435	HMBNRINOSXPSCN-UHFFFAOYSA-N	275.739	2.637	0	50	CFAA	
CC[C@H](C)N1CCN(Cc2cccc(OC)c2)CC1	19499942	YQZVAOGNUPXXQN-AWEZNQCLSA-N	262.397	2.611	0	50	CFAA	
CC(=O)N1CC[C@H](c2nc(-c3c(C)noc3C)cs2)C1	887281294	UUQORROGOLHNMA-NSHDSACASA-N	291.376	2.751	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C[C@@H]1C=CCC1	250850300	OBIGGNVKOFEBTQ-RQJABVFESA-N	277.364	2.587	0	50	CFAA	
Cn1c(-c2ccccc2)c(C(=O)C(N)=O)c2ccccc21	4622677	JBQXSGVWJZYPPV-UHFFFAOYSA-N	278.311	2.513	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)[C@@](C)(N)C3CC3)cc2)c1C	2325795576	NSWPQDIBJMKMOW-KRWDZBQOSA-N	298.390	2.555	0	50	CFAA	
O=C(O)[C@@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	185401	PVXCQHHWNDJIJP-KBPBESRZSA-N	270.284	2.723	0	50	CFAA	in-vitro
CN(C)C(=O)Oc1ccnc2cc(Cl)ccc12	197440	FJLCBOSCJKXAJO-UHFFFAOYSA-N	250.685	2.949	0	50	CFAA	
C[C@@H](NC(=O)Cc1cccs1)c1ccc2c(c1)OCO2	374857	JYQRAADUVCMQRQ-SNVBAGLBSA-N	289.356	2.897	0	50	CFAA	
Fc1ccccc1NC(=S)NCc1ccncc1	453894	XJERLXUZOIIQCJ-UHFFFAOYSA-N	261.325	2.707	0	50	CFAA	
COc1ccccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C	471098	IETUYBIQVIPXIT-STQMWFEESA-N	277.364	2.864	0	50	CFAA	
COc1cc2c(cc1OC)C1(CCCC1)CN(C(C)=O)C2	519045	SBNJKLPVXCQOIS-UHFFFAOYSA-N	289.375	2.878	0	50	CFAA	biogenic
O=P(O)(CN1CCCCCC1)CN1CCCCCC1	2080287	DNLLHMWOFVFBRZ-UHFFFAOYSA-N	288.372	2.924	0	50	CFAA	
CC(C)OCCCNC(=O)Cc1ccc(Cl)cc1	2877073	YDMQESUHHCSGNX-UHFFFAOYSA-N	269.772	2.814	0	50	CFAA	
CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1	2910870	STHGYDPUKPWQSD-UHFFFAOYSA-N	270.785	2.600	0	50	CFAA	
O=c1[nH]c(-c2ccc(Br)cc2)cs1	4290542	DEOWCFMGCQNWDK-UHFFFAOYSA-N	256.124	2.866	0	50	CFAA	
O=C(NCc1nc(-c2ccccc2)no1)c1ccc(F)cc1	4866144	QQWWDTDFYWIGCZ-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2c(C)cccc2C)CC1=O	8270099	XNEJQZXDMJDAFV-AWEZNQCLSA-N	288.391	2.891	0	50	CFAA	
Cc1nc2ccccc2n1CCC(=O)N(C)CC(F)(F)F	225396649	PTIQCBDRLMOTGW-UHFFFAOYSA-N	299.296	2.756	0	50	CFAA	
C[C@@H](c1cccc(Br)c1)N1CC[C@@H](C(=O)O)C1	226444478	NMBHVYMBXOAZTC-GXSJLCMTSA-N	298.180	2.917	0	50	CFAA	
CC[C@@H](CO)N(Cc1ccccc1C)C(=O)c1ccc[nH]1	55371424	QMGJEJCAPLTHFN-HNNXBMFYSA-N	286.375	2.736	0	50	CFAA	
COc1ccccc1OCCn1c(=N)n(C)c2ccccc21	20069510	HWBQFFNTLRAUQB-UHFFFAOYSA-N	297.358	2.547	0	50	CFAA	
CN(C)[C@H](CNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccco1	247960725	FFFYIMBKMIBFAH-BYNSBNAKSA-N	290.407	2.825	0	50	CFAA	
COC(=O)c1nn(Cc2ccc(OC)cc2)c2ccccc12	118889475	APGOKZLDEQLDRR-UHFFFAOYSA-N	296.326	2.880	0	50	CFAA	
Cc1cc(C)cc(N[C@H](C)C(=O)N2C[C@H](C)O[C@@H](C)C2)c1	229576924	XOTPLFKIUZUACL-SOUVJXGZSA-N	290.407	2.740	0	50	CFAA	
COc1cccc(C(=O)N2CCc3ccccc32)c1	183741	GZUYPDNOOFJLLY-UHFFFAOYSA-N	253.301	2.898	0	50	CFAA	
Cc1cc(NC(=O)CNC(C)(C)C)c2ccccc2n1	104297	IEGGCFJTYBKOAV-UHFFFAOYSA-N	271.364	2.870	0	50	CFAA	biogenic
COc1cc(C)cnc1C(=O)N1CC(C)(C)[C@@H]1C1CC1	336102377	CVSNCELOJNPQFC-AWEZNQCLSA-N	274.364	2.659	0	50	CFAA	
C[C@@H]1CCC[C@H](CC(=O)N2CC[C@@H](N3CCCC3)C2)C1	363194106	NHHRAYQMWSVHHW-OWCLPIDISA-N	278.440	2.900	0	50	CFAA	
Cc1ccccc1CC(=O)Nc1cc(Cl)c(=O)n(C)c1	156021370	RBAVEOIGSPFGOL-UHFFFAOYSA-N	290.750	2.528	0	50	CFAA	
CCc1nc(C(=O)N[C@@H]2CCc3cc(C)ccc32)co1	331746716	YVSNLZVWWUNDPB-CYBMUJFWSA-N	270.332	2.963	0	50	CFAA	
COC[C@@H]1CCN(Cc2ccc3cccc(OC)c3n2)C1	215957551	DFZMJJJXTMTPDO-CYBMUJFWSA-N	286.375	2.712	0	50	CFAA	
CC[C@H](NC(=O)CCc1cccc(Cl)c1)C1CC(O)C1	218866751	NWNNDJAGDUZHAO-ZALBZXLWSA-N	295.810	2.938	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1	237401516	UCKNIQKRPZYAFE-JUDXGUMMSA-N	292.810	2.782	0	50	CFAA	
CC(C)[C@@](C)(CC(=O)O)NC(=O)c1ccc2c(c1)CCC2	262935207	KHBYOWXSSZMYKY-QGZVFWFLSA-N	289.375	2.795	0	50	CFAA	
Cc1nc2c(c(N3CCC[C@H](N(C)C)CC3)n1)CCCC2	242346945	ZKLFDNQIWVCDQK-AWEZNQCLSA-N	288.439	2.584	0	50	CFAA	
CCc1nc(NCCOC)c2cc(CC)sc2n1	41090085	OJVNYVPMPPEHPY-UHFFFAOYSA-N	265.382	2.874	0	50	CFAA	
NOCCN1c2ccccc2CCc2ccccc21	45069057	LXEOEFPZCNDNQH-UHFFFAOYSA-N	254.333	2.814	0	50	CFAA	
Cc1c(C=O)cnn1-c1ccc(Br)cc1	48218288	QGLJXVCTGBJIFQ-UHFFFAOYSA-N	265.110	2.756	0	50	CFAA	
Cc1nccc(N2CCCC[C@@H]2c2n[nH]c(C(C)C)n2)n1	289665694	MDFAGVQWYDGDOK-GFCCVEGCSA-N	286.383	2.758	0	50	CFAA	
CCOC1CC(C(=O)NCc2coc3ccccc23)C1	287252593	XIURQDWKIQLJHL-UHFFFAOYSA-N	273.332	2.864	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H]2c2cccnc2)no1	82107663	FULZHKCPWFGFQA-OAHLLOKOSA-N	285.347	2.999	0	50	CFAA	
CC(C)(C)OC(=O)c1ncccc1Br	228848855	BQXZWVWSJGWASF-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	
Cn1cc(CCC(=O)N2CCCC[C@@H]2c2cccnc2)cn1	97360167	QSOXSFKAGRVNBA-MRXNPFEDSA-N	298.390	2.502	0	50	CFAA	
Cc1ccc(CNC(=O)[C@H](c2ccccc2F)N(C)C)o1	95371647	SFVSVDCLMZMYAC-HNNXBMFYSA-N	290.338	2.646	0	50	CFAA	
Cc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)cc1	91808882	IKIXHTWURDUWEW-ZWKOTPCHSA-N	298.430	2.828	0	50	CFAA	
Cc1ccoc1C(=O)NCC1CCN(c2ccncc2)CC1	93063895	CEJGKJOOFFFWKR-UHFFFAOYSA-N	299.374	2.629	0	50	CFAA	
CC[C@H](C(=O)NCN1CCCCC1)c1ccccc1	96026532	JORYREZKSOUJLR-HNNXBMFYSA-N	260.381	2.740	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(CC(=O)O)cc21	238117589	MRSMSHNOPZPJFG-UHFFFAOYSA-N	277.320	2.611	0	50	CFAA	
O=c1cc(Br)ccn1Cc1ccccc1F	255187238	CEZOZFKWDONFFD-UHFFFAOYSA-N	282.112	2.798	0	50	CFAA	
CN1CCCC[C@H]1CC(=O)NCCCOC1CCCCC1	534648494	OIKSYDBZVWECRF-HNNXBMFYSA-N	296.455	2.716	0	50	CFAA	
Fc1cccc(F)c1-c1cn[nH]c1[C@@H]1CCCNC1	299787482	MKGIRSNSZSHBNA-SECBINFHSA-N	263.291	2.822	0	50	CFAA	
CCn1nc(C)c(C(=O)N(C)CC[C@@H]2CCCCO2)c1C	299797287	PPRJZSASKZCERL-AWEZNQCLSA-N	293.411	2.551	0	50	CFAA	
Clc1cccc([C@@H]2CN(CCn3cccn3)CCO2)c1	185589529	URVWQCAEHACHCL-HNNXBMFYSA-N	291.782	2.610	0	50	CFAA	
CCCCc1nc(CN(C)CC[C@H](C)O)c(Cl)[nH]1	170607070	OASYBFTWVFSBGA-JTQLQIEISA-N	273.808	2.608	0	50	CFAA	
Cc1ccc2c(c1)O[C@@]1(C)C[C@H]2NC(=O)N1C1CC1	1615613536	XYBZSOMJYZQZIN-DOMZBBRYSA-N	258.321	2.722	0	50	CFAA	
COc1ccc(Cl)cc1-c1cc(N(C)C)ncn1	1245809059	QCATYSSEWKMIBC-UHFFFAOYSA-N	263.728	2.872	0	50	CFAA	
CCc1nnc(CN(CC)Cc2ccsc2)o1	215637523	IWWDGWGTQZZPLM-UHFFFAOYSA-N	251.355	2.716	0	50	CFAA	
CO[C@H]1CN(Cc2ccsc2)C[C@H]1Cc1cc(C)no1	1704279464	QMCNAAVFEUGZPM-HIFRSBDPSA-N	292.404	2.734	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@@H](O)COc2ccccc2F)C1	16286685	YFSDLIXTIDZVDO-MGPQQGTHSA-N	281.371	2.543	0	50	CFAA	
CCC[C@@H](NC(=O)c1ccc(=O)oc1)c1ccccc1	19742447	DXSOEZOGIQUWGZ-CQSZACIVSA-N	271.316	2.911	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1Cc1ccccc1	169599319	GOBHYMQCYUHPBS-KGLIPLIRSA-N	277.364	2.599	0	50	CFAA	
Cc1cn2c(-c3cnc4c(c3)CCN4C)cccc2n1	1875240431	CTEPYPNQDRQMTE-UHFFFAOYSA-N	264.332	2.697	0	50	CFAA	
Cc1cc(-c2nccn2CC2CCOCC2)ccc1O	1875246465	IMLRRCJEXPYKKT-UHFFFAOYSA-N	272.348	2.991	0	50	CFAA	
CCOc1cc(C)ccc1S(=O)(=O)N1CCCCC1	8714800	JIVQCMZGOTWMQD-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
CCOc1ccc2[nH]/c(=N\C(=O)c3ccco3)sc2c1	8997372	FVRPGDIBMHBTHA-UHFFFAOYSA-N	288.328	2.962	0	50	CFAA	
CCc1ccc2cc(C(=O)NC3CN(C(C)C)C3)[nH]c2c1	1875345293	UXRZVUMCFACDQF-UHFFFAOYSA-N	285.391	2.553	0	50	CFAA	
Fc1nc2ccccc2nc1N1CC[C@@H](c2ncccn2)C1	1164212347	MKGLZBUCNWCQNT-LLVKDONJSA-N	295.321	2.553	0	50	CFAA	
Cc1cc(F)cc(-n2cc([C@@H]3CCCCO3)nn2)c1	887415681	RSKITYRGIJBCFD-AWEZNQCLSA-N	261.300	2.956	0	50	CFAA	
Cc1cc(CN2CCC[C@@H]2c2ccc(N)nn2)ccc1F	1775962640	XXIJAXHORZMJBH-OAHLLOKOSA-N	286.354	2.843	0	50	CFAA	
C[C@H](C(=O)O)C(=O)N(C)Cc1cccc2ccccc12	263537842	AQEXHCOHCMNOTQ-NSHDSACASA-N	271.316	2.519	0	50	CFAA	
Cc1nonc1CN1CCO[C@@H](c2ccc(Cl)cc2)C1	293098338	QBJINSVLTNDQLR-CQSZACIVSA-N	293.754	2.605	0	50	CFAA	
C[C@H](C(=O)O)N(Cc1ccccc1)C(=O)C1CC2(CC2)C1	659156133	GAAOAWRDBCBBOW-GFCCVEGCSA-N	287.359	2.679	0	50	CFAA	
Cc1ccc2ncnc(Nc3ncc(C)c(N(C)C)n3)c2c1	2100539517	MHNSNQNKWLRFAL-UHFFFAOYSA-N	294.362	2.846	0	50	CFAA	
CC(C)(C)CCC(=O)c1ccc(-n2cncn2)nc1	2069798059	PHOSDTIDWYULOF-UHFFFAOYSA-N	258.325	2.671	0	50	CFAA	
CCOC(=O)Nc1ccccc1C(=O)N1CCCCC1	193593	NHOQXZDHPYQOAP-UHFFFAOYSA-N	276.336	2.881	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccccn2)c(C)c1C	309451	KXPBECRWZLFDCF-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
COC(=O)[C@H](C(=O)Nc1ccccc1C)C1CCCC1	312789	WHEWPLVRGNUGKG-AWEZNQCLSA-N	275.348	2.913	0	50	CFAA	
CCOP(=O)(OCC)[C@@H](O)c1ccc(OC)cc1	2033731	JHWKOXIQEJTXHI-GFCCVEGCSA-N	274.253	2.952	0	50	CFAA	
COCCOC(=O)Nc1cccc(C(F)(F)F)c1	2167826	GQDPFHIOOXLCFB-UHFFFAOYSA-N	263.215	2.900	0	50	CFAA	
CO[C@@H](C)c1n[nH]c(=Nc2ccc3oc(C)nc3c2)s1	2356156605	KFERXNHIBAOBEZ-ZETCQYMHSA-N	290.348	2.861	0	50	CFAA	
CCCNC(=O)C(C)(C(F)(F)F)C(F)(F)F	2831420	CJWUFXGDROLCHQ-UHFFFAOYSA-N	251.170	2.644	0	50	CFAA	biogenic
CCCn1nnnc1NCc1ccccc1C(F)(F)F	4512849	BKKITKZCIQPHFP-UHFFFAOYSA-N	285.273	2.714	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cc(F)ccc1F	6729857	IDQZCPAQRNUFCK-UWVGGRQHSA-N	283.274	2.794	0	50	CFAA	
C[C@H](Cn1cncn1)C(=O)Nc1ccc(Cl)c(Cl)c1	8714372	IXSQDFBXXUHJKW-MRVPVSSYSA-N	299.161	2.860	0	50	CFAA	
C[C@@H](CNCCn1cnnc1C1CC1)c1ccccc1	225584449	KCHIJLDZXZKIEX-ZDUSSCGKSA-N	270.380	2.549	0	50	CFAA	
N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1	50227812	NZVSWPFFBLBRJP-QGZVFWFLSA-N	252.361	2.887	0	50	CFAA	
Cc1ncc(NC(=O)c2nccc3ccccc23)cn1	343583565	OBXMUDJWZSIDOJ-UHFFFAOYSA-N	264.288	2.586	0	50	CFAA	
COc1nc(C)cc(C)c1CNC(=O)c1ccccc1F	66781641	IJTMREZRDHQYDC-UHFFFAOYSA-N	288.322	2.776	0	50	CFAA	
CC(C)(C)c1ncc2c(n1)CN(C(=O)[C@@H]1C[C@@H]3C=C[C@H]1C3)C2	67688858	RMGBKWDWEWPMGK-MBNYWOFBSA-N	297.402	2.829	0	50	CFAA	
CCCn1ncc(C(=O)N(C)[C@@H](C)c2nccs2)c1C	65369951	CGDCSSMMWFLUJI-NSHDSACASA-N	292.408	2.891	0	50	CFAA	
CC(C)(CCNC(=O)c1cscn1)C(F)(F)F	253396558	FZYJNEKOWTUMID-UHFFFAOYSA-N	266.288	2.852	0	50	CFAA	
c1cc(C2CCCC2)nc(NCC[C@@H]2CCOC2)n1	71749822	COPLPJXTJAMIBB-GFCCVEGCSA-N	261.369	2.973	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2csc(C)n2)C1	77339582	RJKZDFKMGGTEFO-LBPRGKRZSA-N	282.409	2.730	0	50	CFAA	
CC[C@](NC(=O)c1occc1C)(C(=O)O)c1ccccc1	262477562	TVWNDMOXXCZLHR-MRXNPFEDSA-N	287.315	2.708	0	50	CFAA	
C[C@]12CN(c3ncnc4[nH]ccc34)C[C@@H]1[C@@H]1CC[C@H]2C1	450938555	ZFUGUKYAFAZCNV-DDFXLWFNSA-N	268.364	2.830	0	50	CFAA	
Cc1cnc(SCC[C@H]2CCCCN2C)nc1	340675799	LSOPNOZYANHBLR-GFCCVEGCSA-N	251.399	2.752	0	50	CFAA	
COc1cccc(N(CC(=O)O)C(=O)OC(C)(C)C)c1	328579403	FWMBKCKNYVKCLH-UHFFFAOYSA-N	281.308	2.521	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2[C@@H]1O	44831038	RLWZMXCQUSZXSY-OLZOCXBDSA-N	263.337	2.560	0	50	CFAA	
Cc1cc(C)c2c(CC(=O)N[C@H]3CCOC3)coc2c1C	426490254	SVEULQDHGXPBPI-AWEZNQCLSA-N	287.359	2.806	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cccc(C(=O)O)c1	426728280	NEEISBRXHVDUPQ-AWEZNQCLSA-N	273.332	2.956	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)Nc2cnns2)s1	96140777	WFPSECINIYCORE-UHFFFAOYSA-N	297.409	2.577	0	50	CFAA	
NC[C@@H]1CCCCN1C(=O)c1ccc(-c2ccccc2)[nH]1	178492272	ZWDVEAPJHFAIDS-AWEZNQCLSA-N	283.375	2.635	0	50	CFAA	
O=C(Nc1ccc2cc[nH]c2n1)c1onc2c1CCCC2	616137460	QSDPLHVMBICVBG-UHFFFAOYSA-N	282.303	2.682	0	50	CFAA	
CCCSc1ccccc1N1CCN(CCCO)CC1	96026609	ZTVFONJHTRFAIL-UHFFFAOYSA-N	294.464	2.693	0	50	CFAA	
c1ccc(CCCc2nc([C@H]3CCOC3)no2)cc1	96166953	XEEDNYZZWRLGAD-ZDUSSCGKSA-N	258.321	2.749	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CN(C)C[C@H]1CC	95882803	VFVRCUAINDTTOF-CZUORRHYSA-N	261.365	2.807	0	50	CFAA	
COC(=O)Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1	97757055	QYEHNUPJUPQPCO-UHFFFAOYSA-N	284.311	2.856	0	50	CFAA	
CCC1=NO[C@H](CNC(=O)c2cc(-c3ccccc3)on2)C1	96141590	JNTKWUJWQTVHSY-ZDUSSCGKSA-N	299.330	2.626	0	50	CFAA	
CCN(Cc1csc(C)n1)C[C@@H]1CCCCO1	244633255	FZUSWGUTXSEFIY-ZDUSSCGKSA-N	254.399	2.843	0	50	CFAA	
COCC1(CNC(=O)c2cccn2C2CC2)CCCC1	534663345	DTYSVEBNYZFYIQ-UHFFFAOYSA-N	276.380	2.760	0	50	CFAA	
OC[C@@]1(c2ccccc2)CCN(Cc2ccsc2)C1	291299445	QLETXNTTWNWIBU-MRXNPFEDSA-N	273.401	2.884	0	50	CFAA	
Cn1ccc2c(C(=O)NCc3cncn3C3CC3)cccc21	670444008	HWOJWJOBQWSBRJ-UHFFFAOYSA-N	294.358	2.640	0	50	CFAA	
CCOc1ccc(CN[C@H](C)c2nc(C(C)C)no2)cn1	952872734	BSLICGKJUBSHNZ-LLVKDONJSA-N	290.367	2.838	0	50	CFAA	
COc1ccc(F)cc1-c1c(N2CCCC2)cnnc1O	952868186	CVIYWUYLRSDAIK-UHFFFAOYSA-N	289.310	2.597	0	50	CFAA	
Cc1nc2c([nH]1)C[C@H](C(=O)Nc1ccc3c(c1)CCC3)CC2	408513938	MMEAWGXKKZZJJG-CQSZACIVSA-N	295.386	2.950	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1cc(Cl)ccc1F	165678878	XBBJHSYFRHOIEL-LLVKDONJSA-N	259.708	2.774	0	50	CFAA	
COC[C@@H](C)C(=O)Nc1ccc2nc(OC)sc2c1	170617845	CCMAAHKSXZQVLO-MRVPVSSYSA-N	280.349	2.526	0	50	CFAA	
O=C(c1ccccc1O)N1C[C@H]2C3CCC(CC3)[C@H]2C1	71746482	FHRBQSGHGYKUNI-VWSDQGQDSA-N	271.360	2.900	0	50	CFAA	
COC(=O)Cc1cccc(NCc2cccc(O)c2)c1	195555815	MHFZFRWQVMMUKD-UHFFFAOYSA-N	271.316	2.720	0	50	CFAA	
CC(C)(C)[C@@H](CO)CNC(=O)[C@]1(C)C[C@H]2CC[C@H]1C2	1615551513	MEPAGYNLMAAYQA-BCUIYNNISA-N	267.413	2.584	0	50	CFAA	
Cn1nccc1C1=CN(C(=O)OC(C)(C)C)CCC1	204417291	ICPYNIORCOENQN-UHFFFAOYSA-N	263.341	2.792	0	50	CFAA	
O[C@@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)C1	759114	MVIBJWXEVFIMDV-LLVKDONJSA-N	275.270	2.542	0	50	CFAA	
CCN1C[C@H](CN(C)c2cc(C)c3ccccc3n2)CC1=O	1506403966	QBVUQBJBMODJCO-AWEZNQCLSA-N	297.402	2.848	0	50	CFAA	
Oc1ccc(-c2nccn2C[C@H]2CCCCO2)cc1	1875247052	JOTLXSAELPJABU-CQSZACIVSA-N	258.321	2.825	0	50	CFAA	
CC(=O)c1nnn(-c2ccc(Br)cc2)c1C	381723	KSHWWBVKWXZQOH-UHFFFAOYSA-N	280.125	2.541	0	50	CFAA	
Cc1cccc(O[C@@H](C)c2nnc(S)n2C)c1C	2526650	KGUXMBAOVJIPHT-JTQLQIEISA-N	263.366	2.861	0	50	CFAA	in-vitro
COc1ncc(Br)cc1Br	15442936	MBMQYTQCUCQJEH-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	in-vitro
C[C@]12C[C@H]1CN(C(=O)c1c[nH]nc1C1CCCCC1)C2	1772808584	VBTMZKJVUFYGJI-BLLLJJGKSA-N	273.380	2.939	0	50	CFAA	
O=c1nc(/C=C/c2ccc(O)cc2)cc(C(F)(F)F)[nH]1	13452505	PSGJSVUBCAVZKS-DAFODLJHSA-N	282.221	2.665	0	50	CFAA	
c1ccc(CC[C@@H]2CN(CCCn3cccn3)CCO2)cc1	14969049	YMYPIBCTEQSJTP-GOSISDBHSA-N	299.418	2.607	0	50	CFAA	
C[C@H]1CCCN(C)N1C(=O)c1ccc(F)cc1Cl	200578063	KFKWXQBFDVKOHQ-VIFPVBQESA-N	270.735	2.950	0	50	CFAA	
COc1ccc2c(C)cc(N(C)Cc3nonc3C)nc2c1	200559868	IKJQMLZQJHFFRU-UHFFFAOYSA-N	298.346	2.880	0	50	CFAA	
O=C(NCC1(O)CCCCCC1)NOCc1ccccc1	265428096	YOKUASRZWWRECX-UHFFFAOYSA-N	292.379	2.503	0	50	CFAA	
C[C@@]1(Br)C[C@@H]1C(=O)Nc1cc2cc[nH]c2cn1	862140235	SEHPMJOLTUBFIG-PRHODGIISA-N	294.152	2.675	0	50	CFAA	
Cc1ccc([C@@H](C)N(C)c2cc(C(N)=O)ccn2)c(C)c1	1875263147	IXZDNFXZQDJKKN-CYBMUJFWSA-N	283.375	2.995	0	50	CFAA	
c1cc(-c2noc([C@@H]3C[C@@H]4CCCCN4C3)n2)co1	1875338220	PZNIWDBDIJKMMW-NEPJUHHUSA-N	259.309	2.671	0	50	CFAA	
COc1cccc2nc[nH]c(=NC[C@@H]3CC[C@H]4C[C@H]43)c12	1875315558	ZKWQCOUYDHPUGY-SDDRHHMPSA-N	269.348	2.518	0	50	CFAA	
C[C@@H]1CC2(CCNCC2)CN1C(=O)[C@@H]1C[C@H]1C(C)(C)C	876933711	XDLOPBDLLRHRQS-MGPQQGTHSA-N	278.440	2.659	0	50	CFAA	
CCOC1CC2(CCN(C(=O)O[C@@H](C)CC)C2)C1	1775991082	OWYLBSYOUWKHNV-DCBWTQNWSA-N	255.358	2.813	0	50	CFAA	
COc1ccc(CNc2nc(C)cc(C)n2)c(OC)c1	32565464	LKZJQSFVMCUWTN-UHFFFAOYSA-N	273.336	2.723	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)c1ccc(Cl)s1	263522300	RQILUJUHMOSZHR-YUMQZZPRSA-N	287.768	2.727	0	50	CFAA	
CC[C@@H](NCc1cnnn1CC)c1cccs1	459402530	JXZFPTTXUVEXAM-LLVKDONJSA-N	250.371	2.600	0	50	CFAA	
Cc1cnc(CN2CCC(c3ccncc3)CC2)cn1	348927257	ZTMJBOJOPDLJCP-UHFFFAOYSA-N	268.364	2.560	0	50	CFAA	
Cc1cccc(N2CCN(CC[C@H]3CCOC3)CC2)c1	437580752	NXIUFMUDSBAZLQ-INIZCTEOSA-N	274.408	2.544	0	50	CFAA	
Cc1cc(C(=O)N2CCC2)c2c(C)nn(C(C)(C)C)c2n1	2325721888	LXQLBMQENJDBRF-UHFFFAOYSA-N	286.379	2.649	0	50	CFAA	
CCOc1cccc(NC(=O)[C@H]2CCCCN2C(C)C)n1	2325883918	JMTWBJPDBAZBLX-CYBMUJFWSA-N	291.395	2.682	0	50	CFAA	
CC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	102336	FPXRFFCKWPPNEV-UHFFFAOYSA-N	289.356	2.998	0	50	CFAA	
CCc1nc(C)sc1C(=O)NCCc1ccccc1	1857798292	DYTORBOKWOWXOV-UHFFFAOYSA-N	274.389	2.986	0	50	CFAA	
COC(=O)COc1cccc(NC(=O)c2cccc(C)c2)c1	470446	PZIIUZCNPXQDBP-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
CC[C@@H](C)C(=O)NCCc1c[nH]c2cc(OC)ccc12	2127017	BAMACSIKONAYMB-LLVKDONJSA-N	274.364	2.881	0	50	CFAA	biogenic
Cc1nnc2sc(-c3cccc(Cl)c3)nn12	2342380	WQQPIFCZNANGTN-UHFFFAOYSA-N	250.714	2.815	0	50	CFAA	
NC(=O)[C@H](c1ccccc1)N1CC[C@H]2CCCC[C@H]2C1	245284713	UFVHRDPNNDCPFW-KBMXLJTQSA-N	272.392	2.725	0	50	CFAA	
O=C(O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1	3749309	CWOKGKKXZYNBJS-NSHDSACASA-N	253.729	2.637	0	50	CFAA	
O=C1NN=C(c2ccc(Cl)cc2)[C@H]2CCCC[C@H]12	6332387	HWFUPBCYNWIKDD-RYUDHWBXSA-N	262.740	2.980	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)c1ccnn1C(F)F	2793615	KOONNQMQDPSHPT-UHFFFAOYSA-N	273.189	2.809	0	50	CFAA	
C[C@@H](NC(=O)c1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CC[C@H]1C2	101706737	SFQKGCQPVVJJGO-UHXUPSOCSA-N	287.359	2.970	0	50	CFAA	
COc1cccc(OCC(=O)N2CC[C@@H](CC(C)C)C2)c1	67909732	WCBAFFSWQQEXHC-AWEZNQCLSA-N	291.391	2.969	0	50	CFAA	
O=C(O)C1CCN(c2nc(-c3ccccc3)ns2)CC1	144491952	RRXKALPIQNWXKT-UHFFFAOYSA-N	289.360	2.506	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)NCc1ccsc1Br	252482515	DHYAMPCVYBPOSM-SVRRBLITSA-N	274.183	2.783	0	50	CFAA	
CCOC(=O)N1CCC(N2CCCCCCC2)CC1	757766	WEKOPVNNUOFIIK-UHFFFAOYSA-N	268.401	2.873	0	50	CFAA	
COC(=O)c1cccc(-c2cccc(-c3ccn[nH]3)c2)n1	32533079	KICFFHPEPBQBFP-UHFFFAOYSA-N	279.299	2.925	0	50	CFAA	
CCCOC[C@H]1CCN(c2cc(CC)nc3ccnn23)C1	72447139	LNVJFDQUEMIZLF-ZDUSSCGKSA-N	288.395	2.545	0	50	CFAA	
O=C(Nc1cccnc1Cl)c1ccc2c(c1)OCCO2	4344220	CIJJDOQSAQWHTI-UHFFFAOYSA-N	290.706	2.759	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)Cc2ccc(F)cn2)[C@@H]1C	253404607	BJRILRVXIAQMBS-GYSYKLTISA-N	264.344	2.704	0	50	CFAA	
Cc1cnc(NC[C@@H]2OCCc3ccccc32)nc1C	362706241	PCWSPRGGLIOFTM-HNNXBMFYSA-N	269.348	2.819	0	50	CFAA	
CC(C)C[C@@H](CNCc1ccnn1C1CCCC1)C(=O)O	263106490	XVFOXWTUOLMVSL-ZDUSSCGKSA-N	293.411	2.835	0	50	CFAA	
CC(C)c1ncc(NC(=O)c2occ3c2CCOC3)cn1	375891203	VCUSAIGCJUDFEE-UHFFFAOYSA-N	287.319	2.518	0	50	CFAA	
O=C(CCn1nnc2ccccc21)N[C@H]1CC[C@@H]2CCC[C@@H]21	77285392	QGAPRXJWSYFYEK-IHRRRGAJSA-N	298.390	2.516	0	50	CFAA	
C[C@H]1COC(C)(C)CN1C(=O)c1cccc2cccnc12	335292007	AZZQOHAXAWYWIR-LBPRGKRZSA-N	284.359	2.874	0	50	CFAA	
O=C(NC[C@H]1CCCCCN1)C1(c2ccccc2F)CC1	219107211	AKWFFDCZEJPLAB-CYBMUJFWSA-N	290.382	2.506	0	50	CFAA	
CN(C[C@H]1CCOC1)C(=O)c1cnc(-c2ccco2)s1	177319050	XMSSOFBFUPSTNY-SNVBAGLBSA-N	292.360	2.512	0	50	CFAA	
Cc1ncsc1CCN(C)C(=O)c1cc(C(C)C)on1	82097484	PHNXRTICTGZPSI-UHFFFAOYSA-N	293.392	2.878	0	50	CFAA	
CSCCCN(C)Cc1cccc(CN(C)C)c1	97756345	CYJRYEBDDRKYLS-UHFFFAOYSA-N	266.454	2.933	0	50	CFAA	
COc1ccc(F)c(-c2csc(C(N)=O)c2)c1	426411292	LKKMCRHSMIEKCA-UHFFFAOYSA-N	251.282	2.662	0	50	CFAA	
CN(Cc1cnn(C)c1)Cc1cccc(Cl)c1F	179714704	PSEKGJQGPXNWAC-UHFFFAOYSA-N	267.735	2.845	0	50	CFAA	
CCOC[C@H]1CCN(C(=O)c2cnc3ccccc3c2)C1	293656268	HHXWWAJFBFBYEV-ZDUSSCGKSA-N	284.359	2.733	0	50	CFAA	
COC[C@H]1CCCN(Cc2cn(C)nc2-c2ccccc2)C1	180199436	XFCGVEKBWSWUBL-HNNXBMFYSA-N	299.418	2.946	0	50	CFAA	
CCn1nc(C)nc1-c1c[nH]nc1-c1ccccc1	96151287	SMBGPTPGCWZWKW-UHFFFAOYSA-N	253.309	2.664	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1	249713061	ZMRZOMMVMSYZCV-REWJHTLYSA-N	288.391	2.895	0	50	CFAA	
Cc1ccc(CC2(N[C@@H](C)Cn3ccnc3)CC2)cc1	534639509	OZWDMCVHYJUAMY-HNNXBMFYSA-N	269.392	2.945	0	50	CFAA	
CCc1cc(C(=O)NCC[C@H]2CCCOC2)cs1	534666992	FBHNXUMIEQTUOM-LLVKDONJSA-N	267.394	2.857	0	50	CFAA	
C[C@@H](NC(=O)c1cccn1C1CC1)c1nc(C2CC2)no1	534655907	JRJURPIHQGDYEC-SECBINFHSA-N	286.335	2.574	0	50	CFAA	
Cc1ncc(Cc2ccccc2)c(C2CCNCC2)n1	299788513	QFJJUCUVHBWLLL-UHFFFAOYSA-N	267.376	2.843	0	50	CFAA	
C[C@H](Oc1ccccc1CN(C)Cc1ccoc1)C(=O)O	823715224	XHJJEEFHAOREPK-LBPRGKRZSA-N	289.331	2.764	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)NC1CSCCSC1	584900271	OFRAQEABVZONGA-QMMMGPOBSA-N	271.455	2.526	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N[C@@H]1c2ccccc2CC[C@H]1n1ccnc1	685939498	RUSYQOZVLIOZJT-VJUNAUMWSA-N	295.386	2.884	0	50	CFAA	
CC(C)c1noc(CN(C)CCC[C@@H]2CCCO2)n1	243901597	BDEFOXBAPZPWJM-GFCCVEGCSA-N	267.373	2.584	0	50	CFAA	
CC1=C(C(=O)NCc2ccc3sccc3c2)OCCO1	952966578	VNMJWZDEYBQRPU-UHFFFAOYSA-N	289.356	2.796	0	50	CFAA	
CN(C)C[C@@H](O)COc1c(Cl)cc(Cl)cc1Cl	303733	IELWSMOKSKLORL-MRVPVSSYSA-N	298.597	2.948	0	50	CFAA	
Cc1cc(NCc2cccnc2-n2cccn2)ccn1	302350219	YCPMQLXQMTUMKR-UHFFFAOYSA-N	265.320	2.583	0	50	CFAA	
CSc1cc(N2CCCO[C@@H](C)C2)nc(SC)n1	408523669	MGEJASOPYDSNTK-VIFPVBQESA-N	285.438	2.536	0	50	CFAA	
COC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C	169974511	KHWFRARTGYLLEV-UHFFFAOYSA-N	277.301	2.603	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ccncn1	585120874	SDHFCPVPHIJMRY-AYDFFVQHSA-N	285.391	2.966	0	50	CFAA	
CCCN(Cc1ccc(C(=O)O)cn1)C[C@@H]1CCCCO1	568061673	NIDSBDQQHLECJU-HNNXBMFYSA-N	292.379	2.561	0	50	CFAA	
O=C(c1cc2occc2[nH]1)N1CCC(c2cn[nH]c2)CC1	750887740	YCONYIFGKWWXEE-UHFFFAOYSA-N	284.319	2.504	0	50	CFAA	
CC(C)(CCS(=O)(=O)NCc1ccco1)C(F)(F)F	1615585670	KNINNMSMWFYAEM-UHFFFAOYSA-N	299.314	2.678	0	50	CFAA	
CC1(C(=O)N2CCC[C@H](C(=O)O)C2)CCC(F)(F)CC1	630098562	SQBYOSSXTGAADA-JTQLQIEISA-N	289.322	2.525	0	50	CFAA	
O=C(c1cc(Cl)ns1)N1CC(F)(c2cccnc2)C1	1875405361	DWCKVKRXHUJZLZ-UHFFFAOYSA-N	297.742	2.512	0	50	CFAA	
Cc1c(O)cccc1-c1nc(-c2ccncc2)no1	19114215	MDAZJAYABFJWOQ-UHFFFAOYSA-N	253.261	2.813	0	50	CFAA	
Cc1ccc(N(C)Cn2nnc3ccccc32)cc1	5330731	BCHYYXVYHPEHDX-UHFFFAOYSA-N	252.321	2.834	0	50	CFAA	
O=c1c(Cl)c(O)cnn1-c1cccc(C(F)(F)F)c1	5731066	MITUUUGZOOVZBN-UHFFFAOYSA-N	290.628	2.610	0	50	CFAA	
O=C(NC1CC1)[C@H]1CC(Cc2cccc3ccccc23)=NO1	11815508	YMYQLZWETQEDTQ-QGZVFWFLSA-N	294.354	2.806	0	50	CFAA	
COc1ccc(-c2nc3ccncc3[nH]2)cc1OC	13110755	MLWKSUZEVNZYAV-UHFFFAOYSA-N	255.277	2.642	0	50	CFAA	
CC(=O)Nc1ccc(-n2nc(C(C)=O)c(C(C)=O)c2C)cc1	13692686	DFSRWZJNBZULSN-UHFFFAOYSA-N	299.330	2.544	0	50	CFAA	
C[C@H](NCc1cn(C)nc1-c1ccccc1)c1cnc[nH]1	1857528051	JXPIOORIDIFSJI-LBPRGKRZSA-N	281.363	2.661	0	50	CFAA	
CC(=O)CSc1nnc2cc(C)c3ccccc3n12	351582	ZEACGNVWPGWPDQ-UHFFFAOYSA-N	271.345	2.872	0	50	CFAA	
O=C(c1ccoc1)N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1	225528118	HCGWIDGKKMRTHW-RISCZKNCSA-N	293.269	2.506	0	50	CFAA	
Cc1ccc2nc(C3CC3)cc(C(=O)N3CC[C@H](N)C3)c2c1	132619753	IIZJGDQUAMJCGG-ZDUSSCGKSA-N	295.386	2.594	0	50	CFAA	
NC[C@H]1CCCN1C(=O)c1cccc2c1CCCCC2	911852076	MPCGUOYOOGICJV-CQSZACIVSA-N	272.392	2.519	0	50	CFAA	
N[C@H](C(=O)Nc1ccc2n[nH]cc2c1)C1CCCCCC1	912028858	HLDPCQSGEIPTCQ-HNNXBMFYSA-N	286.379	2.799	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)C12CCC2	1857780574	SUFWZDLWRLASCR-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(C(F)F)cc2)c2ncnn2C1	952883908	SVOQLJSWELBZHC-SECBINFHSA-N	292.289	2.512	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@]23CCCC[C@H]2C3)cc1	1875268976	CURFMQSROMEKHJ-FUHWJXTLSA-N	286.419	2.945	0	50	CFAA	
Cc1ncnc(N(C)C[C@H](C)c2nccs2)c1C	882180166	BPDQGYPCPFUMRZ-VIFPVBQESA-N	262.382	2.790	0	50	CFAA	
COCc1ccccc1-c1nnc([C@@H]2CCCOC2)o1	886051552	CPXNHXZUAIHENO-GFCCVEGCSA-N	274.320	2.777	0	50	CFAA	
C[C@]1(NC(=O)c2ccc(F)cc2)CCCC[C@H]1C(=O)O	262731286	HGAODFNQDWEHJK-WFASDCNBSA-N	279.311	2.589	0	50	CFAA	
Cc1cc(C)n(CCN2CCC[C@H]2c2cccnc2)n1	336821747	JBNKUUUTTCFCJK-INIZCTEOSA-N	270.380	2.732	0	50	CFAA	
COC(=O)c1ccc(-c2nc(-c3ccncc3)no2)cc1	1423475	VDDGZXRXBHHNLS-UHFFFAOYSA-N	281.271	2.585	0	50	CFAA	
O=C(Nc1ccc(F)c(Cl)c1)c1cccnn1	4721929	KEQAINSGKDYSGG-UHFFFAOYSA-N	251.648	2.521	0	50	CFAA	
CC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O	125584	QZKUWFMDDAMTMB-UHFFFAOYSA-N	288.372	2.705	0	50	CFAA	
O=C(O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1	201174	QPRWXULBKHXFQL-UHFFFAOYSA-N	296.370	2.707	0	50	CFAA	
O=c1c(N2CCCC2)c(Cl)cnn1Cc1ccccc1	271483	YDICBYDBHKEABM-UHFFFAOYSA-N	289.766	2.545	0	50	CFAA	
COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1	265467	BLZXDUVTDYZVNJ-UHFFFAOYSA-N	270.284	2.857	0	50	CFAA	biogenic
CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2	288177	LBYHOTOASGUSHO-UHFFFAOYSA-N	283.327	2.730	0	50	CFAA	
Cc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1	290321	ZXQIMSNLBQGSFX-UHFFFAOYSA-N	255.248	2.935	0	50	CFAA	
CC(=O)NC(=S)Nc1nc(-c2ccc(C)cc2)cs1	460794	JAILOVAFJOQKTP-UHFFFAOYSA-N	291.401	2.951	0	50	CFAA	
CC(C)C(=O)Nc1ccc(NC(=O)c2cccnc2)cc1	462270	IREGOKWCABSWAO-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
O=C(NC(=O)N1CCCCC1)c1ccc(Cl)cc1	619893	GGOSBIUBELTYKU-UHFFFAOYSA-N	266.728	2.676	0	50	CFAA	
OC[C@@H]1CCCN(Cc2cccc(Br)c2)C1	753257	XDNLUYNNTQXVES-GFCCVEGCSA-N	284.197	2.653	0	50	CFAA	
CCCCOc1ccc(S(=O)(=O)N(CC)CC)cc1	2494930	WXMRPJQFCOZHDS-UHFFFAOYSA-N	285.409	2.896	0	50	CFAA	
Fc1ccccc1OCCOCCN1CCCCC1	2895642	RPGKVEHWUKEXLJ-UHFFFAOYSA-N	267.344	2.707	0	50	CFAA	
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	3871358	DANYIYRPLHHOCZ-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic,in-vivo
CC(C)[C@H](Nc1ncnc2c1oc1ccccc12)C(=O)O	4476211	VSLCYLCCKSPVLU-NSHDSACASA-N	285.303	2.897	0	50	CFAA	
COc1cccc(CNc2ncnc3onc(C)c23)c1	8595982	ZBDQFQYFPNKYKN-UHFFFAOYSA-N	270.292	2.547	0	50	CFAA	
COc1ccc2nc(C)c(CN3CCCC3)c(O)c2c1	8700572	QAOBGCITIVZBAJ-UHFFFAOYSA-N	272.348	2.853	0	50	CFAA	
Cc1cc(C)c(C)c(S(=O)(=O)n2ccnc2C)c1C	9061870	AZGLQLIOFDJXOM-UHFFFAOYSA-N	278.377	2.662	0	50	CFAA	
C[C@]1(O)ON=C(c2ccccc2)[C@H]1c1ccccc1	22057566	LOFHVOCXHGAVHL-ZBFHGGJFSA-N	253.301	2.913	0	50	CFAA	in-vitro
O=c1c2ccc(-c3ccco3)nc2[nH]n1-c1ccccc1	101603051	IKQZGCYNCJRLDC-UHFFFAOYSA-N	277.283	2.974	0	50	CFAA	
COc1ccc(-c2cc(CN[C@H]3CCSC3)no2)cc1	65508673	UAYQQTLXWLUOMB-LBPRGKRZSA-N	290.388	2.945	0	50	CFAA	
CCC[C@H](CC(=O)O)NC(=O)c1cc(C)cc(F)c1	135794155	AWTPOMXNRGXFKL-GFCCVEGCSA-N	267.300	2.507	0	50	CFAA	
COc1cccc(CN(C(=O)Cc2ccncc2)C2CC2)c1	67675620	SGCMMXWYMDBHBG-UHFFFAOYSA-N	296.370	2.824	0	50	CFAA	
C[C@@H](NC(=O)NCC1CC(c2ccccc2)C1)c1cn[nH]c1	252484557	FZCMGDVAKPTORT-DNOWBOINSA-N	298.390	2.964	0	50	CFAA	
Cc1ccc(NC(=O)c2ccnn2C)c(Br)c1	371989	YCCNWAXIRDXOKD-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
Nc1ccnc(N[C@H]2CCCN(CC3CCCCC3)C2)n1	72434891	FJBMCAPAETYHKC-AWEZNQCLSA-N	289.427	2.515	0	50	CFAA	
O=[S@](O)c1cc(Cl)c(Br)cc1F	307033417	SUFHTCQMJAIEBT-UHFFFAOYSA-N	273.510	2.822	0	50	CFAA	
O=C(O)Cc1ccc(OCc2ccc(Cl)nc2)cc1	4051296	VZKWQROWAWQPCS-UHFFFAOYSA-N	277.707	2.941	0	50	CFAA	
CN1CCC[C@H](N(C)C(=O)c2cnc(C(C)(C)C)s2)C1	153497470	ASFBNENIWKGGNF-NSHDSACASA-N	295.452	2.607	0	50	CFAA	
CO[C@@H](C(=O)N1CCC[C@H](Nc2ccccc2)C1)C1CC1	281518699	JAHFKSQPRNWCDD-JKSUJKDBSA-N	288.391	2.515	0	50	CFAA	
CCOC(=O)c1nnc(/C=C/c2ccc(O)c(F)c2)s1	154046228	KQZKCRLSXLKDPM-GQCTYLIASA-N	294.307	2.730	0	50	CFAA	
COC(=O)c1cc2ccn(C(=O)OC(C)(C)C)c2cn1	79065432	IPHOOZMLSAPETF-UHFFFAOYSA-N	276.292	2.606	0	50	CFAA	
CN1CCC2(CC1)CCN(Cc1ccsc1)C2	215097827	XFBAGAGGGJQJGQ-UHFFFAOYSA-N	250.411	2.666	0	50	CFAA	
CNCC(=O)N(C)Cc1sc2ccccc2c1Cl	71615085	KMCDTZZHXSBMKX-UHFFFAOYSA-N	282.796	2.733	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCCN1c1ccccc1)c1ccccn1	369671847	WCNGEGCVOYYJFS-WMLDXEAASA-N	295.386	2.928	0	50	CFAA	
CC1(c2ccc(F)cc2)CC(NCC[C@H]2CCC(=O)N2)C1	376067796	NOOXLNBULRVWHO-HPUBIQBYSA-N	290.382	2.504	0	50	CFAA	
CNc1nc(-c2ccnc3c2ccn3C)nc2c1CCC2	72151663	RAJXLSLFQSBBHA-UHFFFAOYSA-N	279.347	2.561	0	50	CFAA	
CCn1cc(CC(=O)N2CC3(CC3)C2)c2ccccc21	334860324	XZOLWHQYDHABTF-UHFFFAOYSA-N	268.360	2.826	0	50	CFAA	
COc1cccc(C(=O)N2CC3CC2(C(F)(F)F)C3)c1	335176201	HZPHRDZXDDFOQX-UHFFFAOYSA-N	285.265	2.862	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1ccnn1CC	215505335	KUYGKZKFRVWIKQ-ZDUSSCGKSA-N	272.352	2.521	0	50	CFAA	
CO[C@]1(C)CCCN(C(=O)c2cnn(C(C)C)c2C)CC1	335873049	BZCKPIWCLOYAMO-MRXNPFEDSA-N	293.411	2.804	0	50	CFAA	
CC[C@H]1COCCN1C(=O)c1nc(-c2ccccc2)[nH]c1C	77354211	PYKWUMTZPDQTDE-AWEZNQCLSA-N	299.374	2.636	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@H](Cc3ccccc3)C2)c1	336526165	AKDDETHHFOUYJY-OAHLLOKOSA-N	283.375	2.515	0	50	CFAA	
c1ccc([C@@H](CN2CCOCC2)Oc2ccccn2)cc1	71771083	QCIFMRQJTJYOEI-MRXNPFEDSA-N	284.359	2.534	0	50	CFAA	
COc1ccc(Nc2cc(C)nc(N)n2)cc1Cl	72436881	MVDVBEYSPZMAEL-UHFFFAOYSA-N	264.716	2.773	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@H]1C(=O)N1CCC=C(c2ccncc2)C1	285705252	GRMSMJAXEAVUMT-WOSRLPQWSA-N	286.375	2.511	0	50	CFAA	
c1nc(N2CCC[C@]3(CCOC3)C2)c2sccc2n1	95360044	SSRBJOYQWBXGFP-AWEZNQCLSA-N	275.377	2.698	0	50	CFAA	
CN(C)c1nccnc1NC[C@H]1CCOc2ccccc2C1	95365885	UJFWABSBJXUPPF-ZDUSSCGKSA-N	298.390	2.596	0	50	CFAA	
CNC(=O)COc1ccc(-c2cc(F)cc(F)c2)cc1	96148982	VSRLRGRYOSRQHU-UHFFFAOYSA-N	277.270	2.757	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1CC[C@H](N)C[C@@H]1C	237497055	PTWHZCLKKZBZHQ-ILXRZTDVSA-N	274.408	2.827	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CC[C@H]4C[C@@H]4C3)n[nH]2)cc1	619349728	WTIQKWKNMMJMSW-UONOGXRCSA-N	281.359	2.867	0	50	CFAA	
Cc1nc(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)cs1	245287260	BRXZPQGXLVBACH-YUSALJHKSA-N	281.377	2.812	0	50	CFAA	
C[C@]1(O)CN(Cc2ccccc2)[C@@H](c2ccccc2)C[C@H]1O	252014566	VAKBKORICCUVPK-QRVBRYPASA-N	297.398	2.746	0	50	CFAA	
CCCn1ccnc1CNC(=O)c1ccc2c(c1)CCC2	534643541	HJPOGIOPSGVGOI-UHFFFAOYSA-N	283.375	2.712	0	50	CFAA	
O=C(O)[C@@H]1CCCN(Cc2cccc3cnccc23)C1	534587842	IZRJZSSPNGCEHQ-CQSZACIVSA-N	270.332	2.531	0	50	CFAA	
COCCN1C[C@@H](Cc2cccc(OC(C)C)c2)CC1=O	299770012	KUOSPMWCZQRCDZ-HNNXBMFYSA-N	291.391	2.511	0	50	CFAA	
CCCCn1nc(Cc2cccnc2)nc1[C@@H]1CCOC1	822888668	DARFCFRAMVYQCU-CQSZACIVSA-N	286.379	2.568	0	50	CFAA	
CN(C[C@H]1CCCO1)C1CCN(c2ccccc2F)CC1	670450059	VUORPWZGTCPGSU-OAHLLOKOSA-N	292.398	2.905	0	50	CFAA	
Cc1nc(CNc2ncnc3ccsc23)[nH]c1C	1337971093	PJAMKIIGDAWYGR-UHFFFAOYSA-N	259.338	2.643	0	50	CFAA	
CC(C)C/C=C(\CN1CC[C@H](N)[C@@H](O)C1)c1ccccc1	1565527452	MIGYULBJXHQNFP-NZNBCCPUSA-N	288.435	2.510	0	50	CFAA	
CC1(C)Oc2c(Br)cc(F)cc2NC1=O	74937905	LPEKDSIHOMODMZ-UHFFFAOYSA-N	274.089	2.698	0	50	CFAA	in-vitro
C/C(=C\C(=O)N1CC[C@H](N)C1)c1ccccc1C(F)(F)F	269279308	NYXVKZPXJWKDBX-UQSGXBNBSA-N	298.308	2.668	0	50	CFAA	
COc1cc(CNC[C@@H]2CCCN2C)ccc1OC(C)C	221157667	DXCZFJCADJLELH-HNNXBMFYSA-N	292.423	2.666	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1NCc1cccc2[nH]ccc12	275646308	UAMMACLYHPSMIN-HOTGVXAUSA-N	296.374	2.521	0	50	CFAA	
O=C(Cc1ccccc1)N1CCCCC[C@@H]1c1ncon1	189630385	LAPBQKXWQZJRLO-CQSZACIVSA-N	285.347	2.756	0	50	CFAA	
O=C(NC1(c2noc(C(F)F)n2)CCC1)C1CCCC1	646816167	MARUPRQBWSWKLY-UHFFFAOYSA-N	285.294	2.693	0	50	CFAA	
C[C@H](CCC(F)(F)F)NC(=O)c1cc(N)nc(Cl)c1	1875271103	IKMCOWJBXLRMIT-ZCFIWIBFSA-N	295.692	2.778	0	50	CFAA	
COCC[C@@H]1CCN(C(=O)c2cncnc2)c2ccccc21	1615616063	VDLNHSJVORHGFQ-ZDUSSCGKSA-N	297.358	2.647	0	50	CFAA	
CC(=O)Nc1ccc(CN[C@H]2CC[C@H]3CC[C@H]2C3)cn1	1616037159	GELYARQKHQBIOP-SNPRPXQTSA-N	273.380	2.708	0	50	CFAA	
CN(CCc1ccccc1)C[C@@H](O)c1ccccc1	213399	FQAPRQPZGXEXHX-QGZVFWFLSA-N	255.361	2.895	0	50	CFAA	
CC1CCC(NC(=O)c2ccc3c(c2)OCCO3)CC1	13326197	RJXUFDRCCDSMOL-UHFFFAOYSA-N	275.348	2.766	0	50	CFAA	
CN(C)C(=O)c1cccc(NC(=O)C2CCCCC2)c1	13626732	YXNXWWJOVWLFQA-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
Clc1cnc2[nH]cc(I)c2c1	14400992	LZTOGEVTAZHIFX-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
COc1ccc2c(C)cc(N3C[C@H]4C[C@@H](O)C[C@H]4C3)nc2c1	1857692147	QOAKCGXGHXHBAX-BTTYYORXSA-N	298.386	2.759	0	50	CFAA	
CC(=O)N1CCCC[C@@H]1CC(=O)N(C[C@@H]1C[C@@H]1C)C(C)C	229606713	NMQSRCVOJNREEL-CWRNSKLLSA-N	294.439	2.671	0	50	CFAA	
C[C@H](c1nnnn1C)N1C[C@@H](c2ccccc2)C2(CCC2)C1	411979211	IACVHBUBQKBMEZ-HIFRSBDPSA-N	297.406	2.541	0	50	CFAA	
CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1	6698061	RMLXXWNAYLGRJJ-UHFFFAOYSA-N	254.333	2.878	0	50	CFAA	
C[C@@H]1C[C@@H](Sc2nc3ccsc3c(=O)n2C)CCO1	335060749	YMRMBFSFOZRELC-BDAKNGLRSA-N	296.417	2.655	0	50	CFAA	
Cc1cccnc1C(=O)N[C@H]1CCc2c(O)cccc21	267385902	LOUGBSFRDGYETR-ZDUSSCGKSA-N	268.316	2.513	0	50	CFAA	
Cc1cccnc1C(=O)N[C@@H]1CCc2c(O)cccc21	267385898	LOUGBSFRDGYETR-CYBMUJFWSA-N	268.316	2.513	0	50	CFAA	
O=C(NC[C@@H]1CCC=CO1)Nc1cccc2nsnc12	861596892	BLTKSEGPFZWIAF-VIFPVBQESA-N	290.348	2.506	0	50	CFAA	
O[C@@H]1CC[C@@H]2CN(c3ccnc(Cl)c3)CC[C@@H]2C1	1875265623	AIHUXXLSAIPTJC-NQBHXWOUSA-N	266.772	2.722	0	50	CFAA	
C=CC(=O)N[C@@H](C)[C@@H](c1ccccc1Cl)n1cccn1	1875367412	SSIUSCWRMRZSHE-NHYWBVRUSA-N	289.766	2.817	0	50	CFAA	
O=C(Nc1ccc(OC[C@H]2C[N@]2CC2CC2)cc1)C1CC1	1875380797	AELKWWCYMHNVKM-BEFAXECRSA-N	286.375	2.508	0	50	CFAA	
Cc1cc(C)n(-c2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)n1	1875385543	VSDTYOSXWUXRJA-YLJYHZDGSA-N	297.402	2.962	0	50	CFAA	
N[C@H](C(=O)N1Cc2cc(F)c(F)cc2C1)c1ccccc1	1875344743	LJGFCAIGMKYUBC-HNNXBMFYSA-N	288.297	2.507	0	50	CFAA	
Cc1oncc1CN[C@@H](C)c1ccc2c(c1)OCO2	129719447	KXCSCONTAQLHCC-VIFPVBQESA-N	260.293	2.563	0	50	CFAA	
Clc1ccc(OCCN2CCCN3CCC[C@H]3C2)cc1	252474887	NZZXDNKKRSQUGE-HNNXBMFYSA-N	294.826	2.889	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1F)C(F)(F)F	261961938	SALMOZVHJBSQQJ-YFKPBYRVSA-N	279.189	2.661	0	50	CFAA	
Cc1ccc(C(=O)[C@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1	92774	LSJZKOMWWTUNDL-CYBMUJFWSA-N	288.343	2.725	0	50	CFAA	
COc1ccccc1[C@@H]1CC(=O)Nc2cc3c(cc21)OCO3	90833	HIEYVTSQMLHJEZ-NSHDSACASA-N	297.310	2.898	0	50	CFAA	
Cc1cc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)ccc1F	4858369	YFSVVBVUHUCHMR-YGRLFVJLSA-N	285.384	2.991	0	50	CFAA	
O=S(=O)(Nc1ccc(Cl)cc1O)c1ccccc1	307742	RONKFMHPAFRXHH-UHFFFAOYSA-N	283.736	2.846	0	50	CFAA	
COc1ccccc1NC(=O)COc1ccc(C=O)cc1	308396	MXHZKWMHULHFAI-UHFFFAOYSA-N	285.299	2.525	0	50	CFAA	
COc1cc(CCO)ccc1OCc1ccccc1	391626	VYGZUMHSOJKVSQ-UHFFFAOYSA-N	258.317	2.809	0	50	CFAA	
C[C@H]1CCc2c(sc3nc4n(c(=O)c23)CCS4)C1	506766	AYDJMZZBGCJPTF-ZETCQYMHSA-N	278.402	2.689	0	50	CFAA	aggregator
Nc1c(-c2ccccc2)cnn1-c1ccc(C(=O)O)cc1	1126441	GMBHXFKGJRDYAD-UHFFFAOYSA-N	279.299	2.820	0	50	CFAA	
O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1	2434122	PGYJQJJYBJAZKI-UHFFFAOYSA-N	293.326	2.819	0	50	CFAA	
CNc1nc2ccccc2n1NCc1ccccc1	3878153	VLXMPIKNHLUCCP-UHFFFAOYSA-N	252.321	2.822	0	50	CFAA	
CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1	4056448	RHBSLIMVGWKFQW-UHFFFAOYSA-N	272.300	2.922	0	50	CFAA	biogenic,in-vitro
OCCc1nc2ccccc2n1Cc1ccc(F)cc1	8786076	XJPQGUVVERCZAR-UHFFFAOYSA-N	270.307	2.759	0	50	CFAA	
CC1=C(C)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1	100002513	LWHPATCRRWDZNZ-HUUCEWRRSA-N	269.344	2.918	0	50	CFAA	
CC1=C[C@H](C)[C@@H](COC(=O)CN2CCCC2)[C@@H](C)C1	101512643	DUHAEGVEICDSOU-SOUVJXGZSA-N	265.397	2.864	0	50	CFAA	
CCc1ncc(C(=O)Nc2ccc(O)c(OC)c2)s1	225499511	JWVYOKVXONIRQO-UHFFFAOYSA-N	278.333	2.672	0	50	CFAA	
FC(F)Cn1ncnc1CN1CC[C@H](c2ccccc2)C1	225614115	FRUIYOVYNJFQKA-ZDUSSCGKSA-N	292.333	2.533	0	50	CFAA	
CCCCOCC(=O)N(CCOC)Cc1cccs1	55344726	ZCXDVUKQXRWLOW-UHFFFAOYSA-N	285.409	2.540	0	50	CFAA	
COc1ccc([C@@H]2CCCN2C(=O)c2cc(C)no2)cc1	21791194	RLTNORITRARNDD-AWEZNQCLSA-N	286.331	2.969	0	50	CFAA	
CC[C@H](CO)N(CCc1ccccc1)Cc1cccnc1	55360191	KWYKSTHJGPIJHR-GOSISDBHSA-N	284.403	2.897	0	50	CFAA	
O=C(Nc1cnc2n1CCCC2)c1coc2c1C(=O)CCC2	67784871	OUWJNMGDVCRGFT-UHFFFAOYSA-N	299.330	2.584	0	50	CFAA	
CCC1=NO[C@@H](CNc2cc(C(C)C)nc(C)n2)C1	65381760	XAEBIHHLNLWTPE-GFCCVEGCSA-N	262.357	2.875	0	50	CFAA	
Cc1ccsc1-c1cn(C[C@]2(C)CCCO2)nn1	67641963	KWUWCSQPVBPYOS-ZDUSSCGKSA-N	263.366	2.884	0	50	CFAA	
Cc1cc(=O)c(C(=O)O)cn1-c1ccc(C(C)C)cc1	20365558	IRCOZPOADMDNRD-UHFFFAOYSA-N	271.316	2.968	0	50	CFAA	
CN(CC(=O)c1ccc(O)cc1)C(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2	67695740	MFIJDLIXTFYDAP-SNPRPXQTSA-N	299.370	2.636	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C[C@@H](O)c2ccccc2)no1	229122163	OUMPSPIBDLDRRK-JKSUJKDBSA-N	272.348	2.854	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccc(Cl)nc2)CC1	1385154	WXAVFLGCHXTODD-UHFFFAOYSA-N	282.771	2.510	0	50	CFAA	
CCOC(=O)C(C)(C)CSc1nnc(CSC)o1	253426357	SWFFJLFCZMEJLC-UHFFFAOYSA-N	290.410	2.614	0	50	CFAA	
O=C(CCn1cccn1)Nc1ccccc1Br	32498202	JLBDWGSJDQEVPG-UHFFFAOYSA-N	294.152	2.674	0	50	CFAA	
C1=C(CN2CCC[C@H](c3nnc4n3CCC4)C2)CCCC1	328597633	IGPYNGFFKXEVHG-HNNXBMFYSA-N	286.423	2.904	0	50	CFAA	
CN(Cc1ccc2c(c1)CCO2)C[C@@H]1CCc2nccn2C1	328636141	NWPSZGJTAJDDAV-HNNXBMFYSA-N	297.402	2.512	0	50	CFAA	
Cc1csc(C(C)(C)NC(=O)[C@@H]2O[C@H](C)C[C@H]2C)n1	282075629	ZKMAUNSMNLOPTJ-FBIMIBRVSA-N	282.409	2.616	0	50	CFAA	
CCOc1cccc(-c2ccc(NS(C)(=O)=O)nc2)c1	32529598	UYKZVLAFDMBDBP-UHFFFAOYSA-N	292.360	2.519	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](c2ccsc2)[C@@H](C(=O)O)C1	79036782	SMFRPIXMKBJZBM-MNOVXSKESA-N	297.376	2.783	0	50	CFAA	
CCc1cc(NCc2cnc(C)cn2)n2nc(C)c(C)c2n1	72434297	SDIPVIZSKCNFII-UHFFFAOYSA-N	296.378	2.619	0	50	CFAA	
CCc1cc(NCc2cccnc2)n2nc(C)c(C)c2n1	72426389	LSXKXUVVNFAVOU-UHFFFAOYSA-N	281.363	2.916	0	50	CFAA	
O=C(CSCC1CC1)NCc1ccc2ccccc2n1	219520902	YHQHPWAOIJXUAN-UHFFFAOYSA-N	286.400	2.994	0	50	CFAA	
CC(C)[C@@]1(CO)CCN(C(=O)CC(C)(C)C(F)(F)F)C1	378022841	DXSBEIAUDAIXHM-ZDUSSCGKSA-N	295.345	2.832	0	50	CFAA	
Cc1ccc(NC(=O)N(C[C@H]2CCOC2)C2CC2)c(C)n1	176746399	LBKHHIYWDZQORF-CYBMUJFWSA-N	289.379	2.731	0	50	CFAA	
Cc1nnsc1C(=O)Nc1ccc2scnc2c1	190502651	REIVCGYUOKRLTM-UHFFFAOYSA-N	276.346	2.709	0	50	CFAA	
CC(=O)N1CCCN(Cc2cc(C)no2)c2ccccc21	177818398	AWOHKRWRWMQPBR-UHFFFAOYSA-N	285.347	2.746	0	50	CFAA	
CCOc1ccc(Cl)cc1-c1nc(C)n(C)n1	426693726	LIGBNGWXUXRMPN-UHFFFAOYSA-N	251.717	2.843	0	50	CFAA	
CC(C)CO[C@H]1CCN(c2nc3ccccc3n2C)C1	179316250	CMCVIMYJNDAKOV-ZDUSSCGKSA-N	273.380	2.825	0	50	CFAA	
COc1c(Br)ccnc1Br	230531490	ZZFDBLKFUYBOEQ-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	
COc1cccc(C2CCN(Cc3c[nH]cn3)CC2)c1	179800710	TWYVNOAJKJVIEL-UHFFFAOYSA-N	271.364	2.798	0	50	CFAA	
Cc1ccc2nc(COc3ccc(F)cc3)[nH]c(=O)c2c1	180972011	XOLLAZXAXARGTN-UHFFFAOYSA-N	284.290	2.950	0	50	CFAA	
CC[C@H](NCc1ccc(-n2ccnc2)cc1)c1nccn1C	182631884	KEGBNVMNQWYMRX-INIZCTEOSA-N	295.390	2.847	0	50	CFAA	
C[C@H](NC(=O)N1CC(c2ccncc2)C1)C1CCCC1	534651799	UWFZZTQBBFEKOG-LBPRGKRZSA-N	273.380	2.769	0	50	CFAA	
CCC[C@H](CNC(=O)c1cc(F)cc(Cl)c1)N(C)C	534654468	OEZBMRVXXDEXRP-CYBMUJFWSA-N	286.778	2.939	0	50	CFAA	
C[C@@H]1Cc2cc(CNC(=O)Cc3ccsc3)ccc2O1	534655875	HWISSMSPUXAXCC-LLVKDONJSA-N	287.384	2.930	0	50	CFAA	
CC(C)C[C@@H](NC(=O)CCCC(=O)O)c1cccnc1	821003934	BZVMFUJAMAFPRV-CYBMUJFWSA-N	278.352	2.540	0	50	CFAA	
CSCCC(=O)NC1(CN2CCCC2)CCCCC1	670455632	KZAMRUUSNOUPDE-UHFFFAOYSA-N	284.469	2.654	0	50	CFAA	
c1ccc2c(c1)CC(N1CCC[C@H](c3ncc[nH]3)C1)C2	670439682	PIFLWDRUDVBTGW-HNNXBMFYSA-N	267.376	2.757	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@@H](O)c1ccccc1	241644524	PRMFLLKHJBSZCZ-QCEMKRCNSA-N	273.376	2.663	0	50	CFAA	
C[C@@H]1c2ccsc2CCN1C(=O)CCOCC(F)F	276561051	BOAGGSWNPBUZTQ-SECBINFHSA-N	289.347	2.866	0	50	CFAA	
CC1(C)Cc2ccccc2N1C(=O)Cc1ccon1	637678685	LCYNNBVULADQRC-UHFFFAOYSA-N	256.305	2.585	0	50	CFAA	
Cc1cnccc1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	189458861	DKRQVQGCSQPJLE-OCCSQVGLSA-N	291.395	2.963	0	50	CFAA	
CC[C@@H](NC(=O)/C(C)=C/c1ccco1)[C@H](O)C(C)C	585091028	MTVROYSNQDZLKQ-LLVNNSLESA-N	265.353	2.595	0	50	CFAA	
Cc1cc(-c2nnc(CN(C(C)C)C3COC3)o2)c(C)o1	649693877	WMTVPKLTSBKBHR-UHFFFAOYSA-N	291.351	2.556	0	50	CFAA	
COC(=O)c1cc(Cn2ccc(=O)c(C(C)C)c2)oc1C	1615587900	VFFAVLSTRAZEFH-UHFFFAOYSA-N	289.331	2.708	0	50	CFAA	
COC(=O)C1(c2ccc(Br)cc2)CC1	38537872	HNTJWMPUBJHPLD-UHFFFAOYSA-N	255.111	2.654	0	50	CFAA	in-vitro
Cc1nc(NC2(C(=O)O)CCCC2)c2ccsc2n1	1772707999	AXMVEYLFIOSJLJ-UHFFFAOYSA-N	277.349	2.809	0	50	CFAA	
CCOc1ccc(CN(C)CCc2ccncc2)cn1	216290921	MHCJKBYBNBUPOM-UHFFFAOYSA-N	271.364	2.550	0	50	CFAA	
COCCNC(=S)Nc1ccc(OC(F)(F)F)cc1	2776664	FEYFXCHEHYQFOL-UHFFFAOYSA-N	294.298	2.518	0	50	CFAA	
Cc1ccc(OCCCN(C)CC[C@H]2COCCO2)cc1	1775984085	YTSVUOVERLPJOE-KRWDZBQOSA-N	293.407	2.501	0	50	CFAA	
O=C(O)c1ccc(CN2CCc3ccccc32)cc1	11852021	NNHJFDQPSDKLHK-UHFFFAOYSA-N	253.301	2.948	0	50	CFAA	
CC(C)(C)OC(=O)NCC1(CCN)CCCCC1	12647719	GZBKNFMNMFIGNU-UHFFFAOYSA-N	256.390	2.810	0	50	CFAA	
C[C@@H](CCO)NCc1ccc2[nH]c3c(c2c1)CCCC3	12712279	PZUQKCCRMOFXMK-LBPRGKRZSA-N	272.392	2.907	0	50	CFAA	
Cc1ccn2c(=O)c(NC(=O)c3ccccc3C)cnc2c1	14291604	PLKFKWDNTYOEMV-UHFFFAOYSA-N	293.326	2.564	0	50	CFAA	
CC(C)CC[C@H](CCC(=O)Nc1ccccn1)C(=O)O	16625801	UTMCTOWSIMEZMP-GFCCVEGCSA-N	278.352	2.937	0	50	CFAA	
C[C@@H]1CN(CCC(=O)Nc2ccc(Cl)cc2)C[C@@H](C)O1	19853732	VDYXTVZTXYQWHW-VXGBXAGGSA-N	296.798	2.778	0	50	CFAA	
c1ccc(-c2n[nH]c3c2CCN(C[C@@H]2CCOC2)CC3)cc1	1857672223	CSHUNALOFDCGNC-AWEZNQCLSA-N	297.402	2.514	0	50	CFAA	
COc1ccc(OC)c(NC(=O)c2ccc(O)cc2)c1	4843368	OIPJSVLQJHTSBY-UHFFFAOYSA-N	273.288	2.662	0	50	CFAA	
Cc1c(F)cccc1CN1C[C@H](C(=O)O)[C@@H](C2CC2)C1	253598298	HBERSXOKLYIFID-KGLIPLIRSA-N	277.339	2.677	0	50	CFAA	
COCC1(C(=O)N2CCO[C@@H](C3CCCCC3)C2)CCC1	375293889	SYXBFPLJUDHCFO-OAHLLOKOSA-N	295.423	2.611	0	50	CFAA	
CCOC(Cn1c(CC)nc2ccccc21)OCC	307700	GJZRZXHKGABCJN-UHFFFAOYSA-N	262.353	2.998	0	50	CFAA	
Cc1c[nH]nc1NC(=O)C(F)(F)c1ccccc1F	813538428	PZGVDDQMDYYMLA-UHFFFAOYSA-N	269.226	2.588	0	50	CFAA	
C[C@H](OC(=O)C1CC1)c1cccc(-n2ccnc2)c1	906191713	MHYMNSKLVQRSMH-NSHDSACASA-N	256.305	2.887	0	50	CFAA	
Nc1ccnc(CN[C@H]2CCCc3ccccc32)c1	925771990	PVLGTPMYMUQQOD-INIZCTEOSA-N	253.349	2.831	0	50	CFAA	
Cc1cc(F)ccc1C(=O)NC1(C(C)(C)C(=O)O)CCC1	1875340712	OEIFJUFAUOABRC-UHFFFAOYSA-N	293.338	2.897	0	50	CFAA	
O=C(O)c1ccccc1OCc1ccc2nccnc2c1	1775988781	ICECFZYUKHAAKS-UHFFFAOYSA-N	280.283	2.907	0	50	CFAA	
Nc1ncc(CNCCc2ccc(Cl)s2)s1	261592028	VRMJMPCBVVNEBL-UHFFFAOYSA-N	273.814	2.773	0	50	CFAA	
CC1(C)CCC[C@@H](C(=O)Nc2cc(C(=O)O)ccn2)C1	659768646	ZXPRUMOBKUMXJO-LLVKDONJSA-N	276.336	2.935	0	50	CFAA	
Clc1cnn(CCN2CCC3(CCCC3)C2)c1	838860977	UCRKESNPUUGLCP-UHFFFAOYSA-N	253.777	2.803	0	50	CFAA	
CN1C(=O)c2ccccc2N=C2c3ccccc3CN21	4770315	UNABEMPQCZTGGQ-UHFFFAOYSA-N	263.300	2.581	0	50	CFAA	
CO[C@H]1C(C)(C)CN(C(=O)N2C[C@H]3CC[C@H]2C3)C1(C)C	2325783963	OXOJPFZHMKQKEX-AVGNSLFASA-N	280.412	2.726	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@](O)(c2ccccc2)C1	113639757	SUVXRTSOZHJSGE-HNNXBMFYSA-N	263.337	2.515	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1	308545	UMYWOJQQPNWGJN-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
COc1ccc(C)cc1NC(=O)NCc1cccnc1	397280	PXPYISQUKBECFK-UHFFFAOYSA-N	271.320	2.720	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1	446544	NRFGXUHFPPMWRR-MRXNPFEDSA-N	298.342	2.531	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2ccc(F)cc2F)C[C@H](C)O1	610757	LTFFBQLSZOAGIS-IUCAKERBSA-N	270.279	2.606	0	50	CFAA	
COc1nccn2c(-c3ccc(C(F)(F)F)nc3)cnc12	2356157244	HDOVRAPDNKMHAE-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
c1ccc(CNCc2ccc3c(c2)OCCO3)cc1	4999743	GKYNHGZOYVZQSA-UHFFFAOYSA-N	255.317	2.748	0	50	CFAA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(c3nccs3)C(=O)[C@@H]21	101751983	ORKRBMWSAFGMBZ-LSKIRQOJSA-N	288.372	2.625	0	50	CFAA	
CC(=O)c1csc(C(=O)NCc2cnn3ccccc23)c1	342182636	PPUCLLMDBNZYSY-UHFFFAOYSA-N	299.355	2.528	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O	101325433	VZXDGZDOHPIJMM-BETUJISGSA-N	255.317	2.705	0	50	CFAA	
COc1ccc(C(=O)N2CCOCC23CCC3)cc1Cl	343347633	RKOJHDYNIDYSQI-UHFFFAOYSA-N	295.766	2.744	0	50	CFAA	
O=C(NCc1ccon1)c1csc(Cc2ccccc2)n1	20821276	IPMMVERATNIXFD-UHFFFAOYSA-N	299.355	2.652	0	50	CFAA	
Cc1ccccc1[C@H](c1ccccc1)N1CCNCC1	22122418	IZNRYBFUKJNNLH-SFHVURJKSA-N	266.388	2.990	0	50	CFAA	
CCC(CC)N[C@@H]1CC(=O)N(c2ccccc2OC)C1	65386976	TZCAAPHZWBBSDP-CYBMUJFWSA-N	276.380	2.579	0	50	CFAA	
c1ccc(-n2nnnc2-c2cccc3[nH]ccc23)cc1	67851023	CLLLCVCMIHUJFD-UHFFFAOYSA-N	261.288	2.811	0	50	CFAA	
COc1cccc(C[C@H]2CN(Cc3ccoc3)CCO2)c1	20774165	DEGVNECOWZUIOW-KRWDZBQOSA-N	287.359	2.732	0	50	CFAA	
O=S(=O)(NCc1cccc(F)c1)c1ccc(Cl)cc1	67622637	KPPPLZXZLYCHKE-UHFFFAOYSA-N	299.754	2.958	0	50	CFAA	
Cc1nc([C@H]2CCCN(C)C2)n(-c2cccc(F)c2)n1	65380709	STNLELBYSAKUSD-LBPRGKRZSA-N	274.343	2.524	0	50	CFAA	
Cc1ccnc(-n2c(C)nc3c(C(=O)O)cccc32)c1	67540802	LFMWAIFJXVENPT-UHFFFAOYSA-N	267.288	2.736	0	50	CFAA	
CC[C@@H]1NC(=O)N([C@H]2C[C@H](c3cccc(Cl)c3)C2)C1=O	348759938	PWOBMFMAOYCHPP-DRZSPHRISA-N	292.766	2.916	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](n2ccnc2)C1	229547098	FTBRGYUZWZNVGL-IXDOHACOSA-N	295.386	2.850	0	50	CFAA	
CN(CCO)C(=O)Nc1cc(Cl)c(Cl)cc1F	281372574	RDSKCBNNLWJYMB-UHFFFAOYSA-N	281.114	2.589	0	50	CFAA	
COc1cc(-c2ccc(CO)cc2)ccc1NC(C)=O	32577782	WVAAWLJKFJXQHL-UHFFFAOYSA-N	271.316	2.813	0	50	CFAA	
COC[C@H](Nc1cc(C)nc2cc(C)nn12)c1ccccn1	72475625	RCRHCZCJLZTJRC-AWEZNQCLSA-N	297.362	2.541	0	50	CFAA	
CCOCCC(=O)Nc1cc(NC(=O)CC)ccc1C	76793221	CEFYIIPTBUIVLB-UHFFFAOYSA-N	278.352	2.709	0	50	CFAA	
CN1CCN(Cc2cscn2)C[C@@H]1c1ccccc1	215009860	MCHPXFRQWAKGHB-OAHLLOKOSA-N	273.405	2.632	0	50	CFAA	
CCCCNc1ccccc1C(=O)N[C@H]1CC[C@H](O)CC1	241316857	LVNQYVBQXFJNCS-HDJSIYSDSA-N	290.407	2.932	0	50	CFAA	
CCn1nnc(C)c1CN1CCCC[C@H]1c1nccs1	449019185	QIUXYGHOMLWXLH-LBPRGKRZSA-N	291.424	2.790	0	50	CFAA	
CCc1noc([C@@H](C)Nc2ccc3c(c2)NC(=O)CC3)n1	174192503	NHNTVWPWBZSEAY-SECBINFHSA-N	286.335	2.690	0	50	CFAA	
COc1ccccc1CN1CCC[C@@H](c2nccn2C)C1	82098374	LGSDAHKEYZLAHI-OAHLLOKOSA-N	285.391	2.808	0	50	CFAA	
Cc1noc([C@H]2CCCN2c2ccc(C(F)(F)F)nn2)n1	286545113	VWTSOUQMACRKOC-MRVPVSSYSA-N	299.256	2.528	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc3nc(C)ccc3c2)CC1=O	222317722	RMLYTSMNCNBOLJ-HNNXBMFYSA-N	298.386	2.581	0	50	CFAA	
Oc1ccc2c(c1)[C@]13CCCC[C@@H]1CCN3CCO2	96027996	QPFORCJJDFGHAV-WBMJQRKESA-N	259.349	2.876	0	50	CFAA	
CCN(Cc1cccnc1)Cc1noc(C2CCC2)n1	97217449	ZKKBXZFLCMEONC-UHFFFAOYSA-N	272.352	2.754	0	50	CFAA	
Cc1nc(CCCNC(=O)C[C@H]2CCCOC2)sc1C	426651963	FKHJPPONTXMSDW-CYBMUJFWSA-N	296.436	2.625	0	50	CFAA	
CNCCN(C)C(=O)c1ccc(-c2ccc(F)cc2)s1	237355936	QXSRWHYRRDNBQL-UHFFFAOYSA-N	292.379	2.846	0	50	CFAA	
Cc1cccc(OC2CN(C(=O)NC3(C(C)C)CC3)C2)c1	534664645	LWCQMXKAQMVYAV-UHFFFAOYSA-N	288.391	2.956	0	50	CFAA	
Cc1cc(C)cc([C@@]2(c3ccccc3C)NC(=O)NC2=O)c1	536956953	BVOOZNUVCKFFII-SFHVURJKSA-N	294.354	2.695	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@H](C2CCC2)C1	263625367	ZGXGLANJJRVTCT-NSHDSACASA-N	253.342	2.613	0	50	CFAA	
CCC[C@H](NC(=O)c1cccn1C1CC1)c1nccn1C	534635621	RIJQMPVYHXEVPM-ZDUSSCGKSA-N	286.379	2.828	0	50	CFAA	
CCCN(Cc1ccccc1C)C(=O)c1ccnn1C	822903071	PQIOBXALRPUFPJ-UHFFFAOYSA-N	271.364	2.781	0	50	CFAA	
CC(C)c1ccc(NCC2(Cn3cccn3)CC2)nn1	822267618	BGIJXPMPSLUAEC-UHFFFAOYSA-N	271.368	2.689	0	50	CFAA	
CN(C[C@@H]1CCCCN1C)c1nc(-c2ccccc2)no1	584896434	LYWHCFWMOYHTIR-AWEZNQCLSA-N	286.379	2.657	0	50	CFAA	
Cc1ccc(-n2ncc(C(=O)O)c2-n2cccc2)cc1C	57477936	UKMMKWZEHOJQBV-UHFFFAOYSA-N	281.315	2.978	0	50	CFAA	in-vitro
Cc1nc(N)c2sc(C)c(Br)c2n1	71864306	ZDPDZMBXDAMDFZ-UHFFFAOYSA-N	258.144	2.653	0	50	CFAA	in-vitro
CCc1noc(C)c1NC(=O)[C@H]1CCCO[C@@H]1C(C)C	408474571	FTGYAFKQZLTRJY-SMDDNHRTSA-N	280.368	2.935	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1C(=O)O	272049178	SZWFZBXWTXBMSY-UTUOFQBUSA-N	293.388	2.626	0	50	CFAA	
CCC(CC)CS(=O)(=O)N[C@H]1CC[C@@H](SC)C1	170642495	DDSWIRRYZNBLOV-NWDGAFQWSA-N	279.471	2.626	0	50	CFAA	
CC1CCN(C[C@@H]2CCCN(CC[C@@H]3CCCO3)C2)CC1	188962004	OHTMGXMSENDZNW-MSOLQXFVSA-N	294.483	2.999	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@H]1CCCO[C@@H]1C	668283763	XFRGFIVAZSMQIU-NEPJUHHUSA-N	291.347	2.755	0	50	CFAA	
O=C(O)c1ccccc1CCN1CC[C@H](c2cccnc2)C1	584237162	NBQHXYNPZXRHMF-INIZCTEOSA-N	296.370	2.812	0	50	CFAA	
CC[C@H](Nc1ccc(-c2nccc(C)n2)cc1)C(=O)OC	192849687	LMBJHLWNGJURPB-AWEZNQCLSA-N	285.347	2.816	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2OCC[C@H]2C(C)C)cc1C(=O)O	649245348	DCIMMLDUJRYSRE-JSGCOSHPSA-N	291.347	2.693	0	50	CFAA	
COc1cc2c(cc1CNc1nc(C)ns1)O[C@H](C)C2	195544189	DIFPMKCIZRLBEB-MRVPVSSYSA-N	291.376	2.791	0	50	CFAA	
CNC(=O)c1cccc(CN[C@@H](C)C(C)(C)C(F)F)c1	657849261	FDNQRRNNFOXVBV-JTQLQIEISA-N	284.350	2.816	0	50	CFAA	
Cc1cc(C)cc(CNC(=O)N(C)CC2=CCCOC2)c1	661723242	WQGHIXITQOPMRV-UHFFFAOYSA-N	288.391	2.792	0	50	CFAA	
O=C(O)c1cnc(-c2cc(F)cc3cccnc23)cn1	1506424222	AUSQBRJHRQBVBH-UHFFFAOYSA-N	269.235	2.529	0	50	CFAA	
C[C@@H](Nc1nc(C(=O)O)co1)c1ccccc1-n1cccn1	1506428475	XHKZGZNGJWDPAI-SNVBAGLBSA-N	298.302	2.732	0	50	CFAA	
COC[C@@H](C)C1CCN(c2nc(N)nc(C)c2Cl)CC1	1506396091	NFILAXVHIGLDKD-SECBINFHSA-N	298.818	2.520	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)N2C[C@H]3CC=CC[C@H]3C2)n1	1506400313	CGQJLIDEULCZGU-OAGGEKHMSA-N	259.397	2.786	0	50	CFAA	
O=C(O)COc1ccc(Br)cc1Cl	64970	VCDBRFZHSIYFRO-UHFFFAOYSA-N	265.490	2.566	0	50	CFAA	in-vitro
CCOc1cccc(Cl)c1CSCC(=O)NC	408522564	JUCBBHJUPRMAPK-UHFFFAOYSA-N	273.785	2.718	0	50	CFAA	
O=C(O)c1cnn(-c2ccc(Cl)cc2Cl)c1	19809431	KTVDXAMDPPHMCX-UHFFFAOYSA-N	257.076	2.877	0	50	CFAA	in-vitro
CC(C)CC1(CNc2nnc(CCCCN)o2)CCC1	1772709351	GERICKWTVJEJLA-UHFFFAOYSA-N	280.416	2.979	0	50	CFAA	
O=C(c1ccccn1)N1CCO[C@@H](CCc2ccccc2)C1	14955192	JPULSXKHOKGFNE-INIZCTEOSA-N	296.370	2.555	0	50	CFAA	
Cc1ccc(CN2CCC(C(=O)NCC(C)C)CC2)o1	15856024	FCEZRVAYGBUMMC-UHFFFAOYSA-N	278.396	2.572	0	50	CFAA	
COc1ccccc1OCCCCN1C[C@H](C)O[C@H](C)C1	16193423	SGZOVOBZCNFWSZ-GASCZTMLSA-N	293.407	2.963	0	50	CFAA	
CCCNC(=O)c1sc(-c2cccnc2)nc1C	16650474	QNKYWPLPIRZDAW-UHFFFAOYSA-N	261.350	2.653	0	50	CFAA	
O=C(NC1CCCCC1)c1n[nH]nc1-c1ccc(F)cc1	206651396	KDLUHFQZALKPEH-UHFFFAOYSA-N	288.326	2.673	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1ccc2c[nH]nc2n1	1857682745	ZTSZFKKKPSIACT-GFCCVEGCSA-N	270.336	2.529	0	50	CFAA	
Cc1nc(N(C)C[C@H]2Cc3ccccc3O2)c2[nH]ccc2n1	1857686878	GHIRSSXRGCUWKR-CYBMUJFWSA-N	294.358	2.706	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1	2572719	ACKWQHCPHJQANL-GFCCVEGCSA-N	279.336	2.597	0	50	CFAA	in-vitro
Cc1cccc2nc(CN[C@@H]3CCCC3(C)C)cc(=O)n12	225570106	HLKHVADLYABKME-CQSZACIVSA-N	285.391	2.671	0	50	CFAA	
Cc1c(C(=O)NCc2nc3ccccc3o2)cnn1C(C)C	425307709	BKUCLSBZCDOOAD-UHFFFAOYSA-N	298.346	2.844	0	50	CFAA	
Cc1nccn1C[C@@H]1CCCN1C(=O)N(C)C1CCCC1	253395149	NRYQQJNAMLSUHL-HNNXBMFYSA-N	290.411	2.650	0	50	CFAA	
CC(C)c1nccnc1NC(=O)[C@@H]1C[C@H]1C1CCOCC1	906425277	DIDRAXLWBIBKIC-QWHCGFSZSA-N	289.379	2.601	0	50	CFAA	
O=C(c1ccnn1C1CCC1)N1CC[C@H](c2ccccn2)C1	935806961	ROQIUMXPEIKQES-ZDUSSCGKSA-N	296.374	2.633	0	50	CFAA	
CC(F)(F)[C@@H]1C[C@H]1c1nc(-c2cnn(CCF)c2)no1	1875299029	WFLAOWKOJNBVPX-RKDXNWHRSA-N	286.257	2.661	0	50	CFAA	
COc1cccc2nc[nH]c(=NC[C@@H]3CC[C@@H]4C[C@@H]34)c12	1875315557	ZKWQCOUYDHPUGY-GRYCIOLGSA-N	269.348	2.518	0	50	CFAA	
CCN(CC)C(=O)N1CCC(C2(C(F)(F)F)N=N2)CC1	1775999011	OJUQIEOZEAJOKO-UHFFFAOYSA-N	292.305	2.885	0	50	CFAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1N2Cc1ccc2c(c1)CCC2	250092573	ADROEXBVCSYDJA-OWCLPIDISA-N	271.360	2.613	0	50	CFAA	
O=C(N[C@H]1CCCOCC1)c1ccc(F)c(Cl)c1	180002381	MQRKRWKOWCRWBK-JTQLQIEISA-N	271.719	2.778	0	50	CFAA	
NC1(c2noc(-c3ccc4ccccc4c3)n2)CC1	721134718	GFBASNCMCFLEFP-UHFFFAOYSA-N	251.289	2.838	0	50	CFAA	
CCCNc1ncc2c(n1)C[C@H](c1ccco1)CC2=O	2389849	PMWCDWJVYCHUHC-JTQLQIEISA-N	271.320	2.804	0	50	CFAA	
COC(=O)c1[nH]c(C)cc1NC(=O)c1ccc(C)cc1	109724250	ORSAOVLCUZHVMT-UHFFFAOYSA-N	272.304	2.670	0	50	CFAA	
CCC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1	371903	QXGRMPZSNJQFFX-UHFFFAOYSA-N	261.774	2.807	0	50	CFAA	
CC(C)C(=O)Nc1ccc(C(=O)O)cc1NC(=O)C(C)C	378283	QFSNMFBLRXRHGH-UHFFFAOYSA-N	292.335	2.574	0	50	CFAA	
COc1ccc(CNC(=O)CCc2ccccc2)cc1	443283	AGLPAVDAPNLOED-UHFFFAOYSA-N	269.344	2.944	0	50	CFAA	
CC(=O)Nc1nnc(COc2ccc(C)cc2C)s1	447832	UGDYSESDPGQSFN-UHFFFAOYSA-N	277.349	2.692	0	50	CFAA	
COc1ccccc1NC(=O)[C@H]1CCOC(C)(C)C1	522093	PRKBWKNHNRLVDL-NSHDSACASA-N	263.337	2.839	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)Cc2cccs2)c1	892608	PGWVWGHMGOPVDP-UHFFFAOYSA-N	274.345	2.888	0	50	CFAA	
O=C1CC2(CCNCC2)Oc2ccc(Br)cc21	2563899	HTOKNOIQHUEHNB-UHFFFAOYSA-N	296.164	2.537	0	50	CFAA	
C[C@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)C[C@H](C)O1	4651045	CBABHIQGCUZFPR-HOGDBLQHSA-N	292.423	2.774	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1C	4663469	XFUCUBOCXPHAJQ-UHFFFAOYSA-N	299.399	2.503	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1	4666949	YVGDBDUTTKRPNJ-UHFFFAOYSA-N	284.768	2.699	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1ccc2ccccc2c1	4775551	WISAKOFOTMMKPE-NSHDSACASA-N	263.362	2.917	0	50	CFAA	
O=C(Nc1ccc(F)cc1)c1ccc(-n2cnnc2)cc1	6701476	ZJQPXKXWEFZNAY-UHFFFAOYSA-N	282.278	2.659	0	50	CFAA	
Cc1nsc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)n1	55089842	RXCVRJHRNSIEPF-QWRGUYRKSA-N	280.397	2.891	0	50	CFAA	
CCC(CC)C(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1	225733998	JISDYZRTGCZXPD-GFCCVEGCSA-N	289.297	2.690	0	50	CFAA	
CCn1ncnc1CNc1cccc(NC(=O)C(C)C)c1	225828293	DFAFZPDNYDLXBN-UHFFFAOYSA-N	287.367	2.505	0	50	CFAA	
Fc1ccc([C@@H](c2ccccc2)N2CCNCC2)c(F)c1	22125654	FLARRGJTZCPWEX-QGZVFWFLSA-N	288.341	2.959	0	50	CFAA	
COC(=O)CN(Cc1ccccc1)Cc1ccccc1	57406717	LHIQQTZOSWEAKY-UHFFFAOYSA-N	269.344	2.862	0	50	CFAA	
CCOC(=O)N1CCN([C@H](C)Cc2ccc(F)cc2)CC1	55291818	PYZLWGGDVXNDRX-CYBMUJFWSA-N	294.370	2.531	0	50	CFAA	
CNC(=O)C[C@@H](C)N(C)Cc1cc(C)c(C)cc1C	65393524	SVHUVXWVNXQNDL-CQSZACIVSA-N	262.397	2.568	0	50	CFAA	
C[C@H](c1cccs1)N(C)Cc1cnn2cccnc12	67868124	AYWGWJVQSMZISL-LLVKDONJSA-N	272.377	2.984	0	50	CFAA	
CC(=O)NCc1cccc(-c2cccc(NC(C)=O)c2)c1	67754570	ZQUZGYDVOTUGGO-UHFFFAOYSA-N	282.343	2.948	0	50	CFAA	
Cc1c(CN(C)Cc2ncc[nH]2)[nH]c2ccccc12	67650021	UYNQDCGAGRFYHA-UHFFFAOYSA-N	254.337	2.831	0	50	CFAA	
CC(=O)NCc1ccc(/C=C/c2ccccc2)nc1	216009852	RBPDXGOOQJBJRG-VQHVLOKHSA-N	252.317	2.888	0	50	CFAA	
CC(C)c1csc(CNC(=O)c2cccnc2S)n1	151258205	JNXQKGIMRZJGBF-UHFFFAOYSA-N	293.417	2.880	0	50	CFAA	
CN(C)[C@H]1CCCN(C(=O)c2cc3ccccc3n2C)CC1	72156287	MAHPYLYZPJIVFH-HNNXBMFYSA-N	299.418	2.735	0	50	CFAA	
c1ccc(CCN2CCCC[C@H]2CCn2cccn2)nc1	77485136	YYNBFDDWASCSSC-KRWDZBQOSA-N	284.407	2.765	0	50	CFAA	
CC(C)(C)CCC(=O)N1CCC(CC(=O)O)CC1	261545566	DFROAYVINRSKRO-UHFFFAOYSA-N	255.358	2.526	0	50	CFAA	
CCc1ccc(-c2nccn2Cc2cccnc2)nc1	71315737	GHXODSOWTUNNQF-UHFFFAOYSA-N	264.332	2.951	0	50	CFAA	
Cc1cn(CCn2ccnc2[C@H](C)c2ccccc2)nn1	77286694	JACFCQOEAFHBFJ-CQSZACIVSA-N	281.363	2.635	0	50	CFAA	
O=C(Nc1scnc1C1CC1)N[C@H]1CC12CCOCC2	333528686	PODAXKKNEYPKME-JTQLQIEISA-N	293.392	2.711	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)c2c[nH]c(C(=O)O)c2)c1	157512743	IKQCAXXMCWWUHO-UHFFFAOYSA-N	263.680	2.906	0	50	CFAA	
Cc1cc(CN(C)CCn2ccnc2C)ccc1F	216115597	NTXOSIIZQPQSKS-UHFFFAOYSA-N	261.344	2.771	0	50	CFAA	
COc1ccccc1-c1ncc(Br)[nH]1	214480986	XFKBYEPBDRNPNQ-UHFFFAOYSA-N	253.099	2.848	0	50	CFAA	
C[C@]1(CN[C@@H]2CCCCC23CCCC3)CCC(=O)N1	335223356	YPDGTTDTZMXHOR-UKRRQHHQSA-N	264.413	2.748	0	50	CFAA	
C[C@@H](CN(C)c1ccnc2cc(F)ccc12)C(=O)O	263557464	PFYIMUQCTKJAJH-VIFPVBQESA-N	262.284	2.531	0	50	CFAA	
CCOC(=O)N1CCC(C(=O)c2cccc(Cl)n2)CC1	48564174	OXUGTAQOTVBCOC-UHFFFAOYSA-N	296.754	2.786	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)Nc1cc(C)n(C)n1	225600287	QXOPZWSUZBEYKY-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
CC(C)n1cc(CN(C)Cc2cncn2C(C)C)cn1	222378128	JTCVYIAJOIQYAM-UHFFFAOYSA-N	275.400	2.873	0	50	CFAA	
C[C@@H](c1ccc(-c2n[nH]c(CO)n2)cc1)N1CCCCC1	426746338	SLEVBZVYIMVZPT-LBPRGKRZSA-N	286.379	2.511	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)c2cc(C3CC3)on2)s1	177866702	RDGOBQQGLWJTNN-MRVPVSSYSA-N	277.349	2.808	0	50	CFAA	
O=C(O)c1cc(C(F)(F)F)cnc1Br	238630586	IDVQSSYHTIIGLS-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	
O=C(Oc1cccc(Br)c1)C(F)(F)F	146489521	XGJZQIQJNKROJC-UHFFFAOYSA-N	269.016	2.917	0	50	CFAA	
Cc1cnc(C)c(C[C@H]2COc3ccccc3C2)n1	91526635	PHEYPOZSPBNXIJ-ZDUSSCGKSA-N	254.333	2.887	0	50	CFAA	
C[C@H](CCC(=O)N[C@@H]1C[C@@H](C)n2ncnc21)c1ccccc1	617442872	RURGEDRAEOICBM-UMVBOHGHSA-N	298.390	2.984	0	50	CFAA	
COCC(C)(C)N(C)CC(=O)Nc1ccc(Cl)c(C)c1	240517171	NWFAKVZWSRIURR-UHFFFAOYSA-N	298.814	2.944	0	50	CFAA	
COc1cccc(C(=O)N[C@H]2CC2(C)C)c1OC(F)F	298980177	MYVUBPJJLOWMHL-JTQLQIEISA-N	285.290	2.825	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2c(CC(=O)O)cccc2C1	536948731	QPPRAVSJCRRLGY-UHFFFAOYSA-N	291.347	2.607	0	50	CFAA	
O=C(CCC1CCC1)N1CCCC2(CCOCC2)C1	363359847	ZDTGMNSMKVFBRC-UHFFFAOYSA-N	265.397	2.986	0	50	CFAA	
COc1cccc(-c2cc3c(c(OC)c2)OCCNC3)c1	299792956	HRYWZLAXCYJICY-UHFFFAOYSA-N	285.343	2.853	0	50	CFAA	
CC(C)c1cccc(NC(=O)NCCCn2cnnc2)c1	299797886	TWMQGVSQYWEXPL-UHFFFAOYSA-N	287.367	2.613	0	50	CFAA	
CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CN)O2	299772837	BDOZCXPFERVCLT-CQSZACIVSA-N	267.328	2.818	0	50	CFAA	
CC[C@H](NC(=O)c1cccc(O)n1)c1nc(C)c(C)s1	584901378	KVTRPRAUEAQQCP-JTQLQIEISA-N	291.376	2.742	0	50	CFAA	
CC[C@@H](c1nc(C(C)C)nn1CC(C)(C)O)n1cccc1	822663358	UOFGUBXGPOTKCF-ZDUSSCGKSA-N	290.411	2.973	0	50	CFAA	
CC[C@H](NC(=O)c1cc(C)nc(C)n1)c1ccc(C)cn1	584895915	HOQQHICLYSVMSK-ZDUSSCGKSA-N	284.363	2.678	0	50	CFAA	
Cc1ccc(SC2CCN(S(C)(=O)=O)CC2)cc1	670467492	MFGWPIMYTHOKBW-UHFFFAOYSA-N	285.434	2.511	0	50	CFAA	
Cc1nncn1CCN1CCC2(CCc3ccccc32)CC1	670469556	TUCWTSPXSICAML-UHFFFAOYSA-N	296.418	2.567	0	50	CFAA	
Oc1ccc2c(c1)CCN(Cc1cc(C(F)(F)F)n[nH]1)C2	1434541729	JMUBOPUKXKAGCJ-UHFFFAOYSA-N	297.280	2.692	0	50	CFAA	
CN(Cc1nnc(-c2ccco2)o1)C1CCSCC1	243892400	AHUKLJFXBJIECB-UHFFFAOYSA-N	279.365	2.657	0	50	CFAA	
C[C@H](NCc1cnc(Cl)c(F)c1)[C@H]1CCCOC1	408522741	CTGXQISZQCMIKV-ONGXEEELSA-N	272.751	2.779	0	50	CFAA	
Cc1ccn2ncc(C(=O)N3CC[C@@H](C)C[C@H]3C)c2c1	271132803	SLJCRJCVFOAHEU-DGCLKSJQSA-N	271.364	2.903	0	50	CFAA	
O[C@@H](CN[C@H]1CCCOc2cc(F)ccc21)c1ccco1	170073235	MUVOVEAYRGTMJS-KBPBESRZSA-N	291.322	2.956	0	50	CFAA	
CS(=O)(=O)Nc1ccc2c(Cl)ccc(Cl)c2n1	170599534	QYHRJKHLJQUNSH-UHFFFAOYSA-N	291.159	2.913	0	50	CFAA	
c1cnn(CCN2CCC(c3ccsc3)CC2)c1	186912856	ZHJAZEKIMXHFLL-UHFFFAOYSA-N	261.394	2.824	0	50	CFAA	
O=C(c1ncc[nH]1)N1CCC(Cc2cccc(F)c2)CC1	666676200	RFYOYBVDIDEKQI-UHFFFAOYSA-N	287.338	2.644	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC(C(C)(C)CN(C)C)CC1	585087812	UCUSGBZJTMAKEV-UHFFFAOYSA-N	291.439	2.763	0	50	CFAA	
CSC[C@@H](C)C(=O)NCc1nsc2ccccc12	585130579	VGZDJSRPLISOQO-SECBINFHSA-N	280.418	2.912	0	50	CFAA	
COc1ccccc1/C=C/CNCC[C@@H](C)N(C)C	585118352	LKHGZHWJNCVCFP-RCQQVGEISA-N	262.397	2.638	0	50	CFAA	
CN(C[C@H](O)c1cccnc1)C(=O)OCC1CCCCC1	1615057569	TVJIMYARQXZABM-HNNXBMFYSA-N	292.379	2.764	0	50	CFAA	
Cc1ncc(CNCc2cccc3c2OCCCO3)c(C)n1	1615571354	JQTCGMBZZKMWMX-UHFFFAOYSA-N	299.374	2.545	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1c(C)nc2sccn12	1506419677	IIVDDIKROKETKB-UHFFFAOYSA-N	290.348	2.815	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@@H](C(=O)c3ccccn3)C2)n1	1506403915	PLUBPVITKHANCJ-CQSZACIVSA-N	296.374	2.588	0	50	CFAA	
CC(C)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12	1704337020	QDMJKEPVZWLEIQ-PBHICJAKSA-N	270.376	2.790	0	50	CFAA	
Cc1c(NC(=S)NC(=O)C(C)(C)C)cccc1C(=O)O	463276	IHZVFZDADZDIDU-UHFFFAOYSA-N	294.376	2.552	0	50	CFAA	
Cc1noc(C)c1-c1nc2c(s1)CC[C@@H](C(=O)O)C2	1800410617	XKZRFFIJNLXTJH-MRVPVSSYSA-N	278.333	2.604	0	50	CFAA	
c1ccc(CC[C@@]23CNC[C@@H]2CN(Cc2ccoc2)C3)cc1	1772703524	MFRFFPUSGAUVHF-MOPGFXCFSA-N	296.414	2.934	0	50	CFAA	
Cc1ccc(-c2cc(CN3CCCN(C)CC3)[nH]n2)s1	19606437	OXJZGLXEPMCHSX-UHFFFAOYSA-N	290.436	2.584	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(C)(C)CC3)n[nH]c21	1857529590	CVKISFWRTAKFQU-MNOVXSKESA-N	291.395	2.694	0	50	CFAA	
Cc1nnc(NC(=O)CCCc2ccccc2)n1C1CC1	239807505	CSLNEMBRINWDER-UHFFFAOYSA-N	284.363	2.883	0	50	CFAA	
CCc1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	141966664	ZBGIPRHVCXCOFL-NZBPQXDJSA-N	285.343	2.710	0	50	CFAA	
CCCN(CCc1cccc(F)c1)C(=O)/C=C/CN(C)C	265705539	SIKUCLNFXYBZJL-RMKNXTFCSA-N	292.398	2.725	0	50	CFAA	
Cc1noc(C)c1N1C(=O)CN([C@H](C)c2ccccc2)C1=O	900219401	NGOIHNVHGCWNGD-LLVKDONJSA-N	299.330	2.821	0	50	CFAA	
CC1(NC(=O)[C@@H](O)c2ccc(C(F)(F)F)cc2)CCC1	821312485	GWOILADLGYOCCP-NSHDSACASA-N	287.281	2.798	0	50	CFAA	
COc1cc(OC(F)F)ccc1-c1cc(CO)ccn1	929061037	OVWOXVSNBJOVHL-UHFFFAOYSA-N	281.258	2.851	0	50	CFAA	
CC(C)[C@@H]1C[C@@H](C(=O)Nc2ccc3c[nH]nc3c2)CCO1	929799257	OOMXVWCEMJPDHW-NHYWBVRUSA-N	287.363	2.953	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@]12CCCO2)c1ccc(F)c(O)c1F	1875295710	ONVOKNLEHGGDKG-IAQYHMDHSA-N	297.301	2.502	0	50	CFAA	
C[C@H](NCc1cc2n(n1)CCCC2)c1nccs1	888094360	KXEKRLDKRDOVDB-JTQLQIEISA-N	262.382	2.527	0	50	CFAA	
COC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1	35154320	CZWIXZYTXDWEGR-UHFFFAOYSA-N	296.754	2.757	0	50	CFAA	
CCc1ccc(CN[C@@H](C)c2n[nH]c(C)n2)s1	392386330	QEHFDSBNBWZOGR-QMMMGPOBSA-N	250.371	2.588	0	50	CFAA	
CN1CCN(C(=O)N(C)[C@H]2CCC[C@@H]2C(C)(C)C)CC1	2325827715	OCFKUMXTDLANMA-KBPBESRZSA-N	281.444	2.500	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2ccccc2OC)c1	77977	JBGYEKNNKKKQKE-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	
CC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3	224965	JBPCDMSEJVCNGV-UHFFFAOYSA-N	283.327	2.694	0	50	CFAA	biogenic
Cc1cccc(NC(=O)CSc2ncccn2)c1	367223	SWDNOYMFPXWYPS-UHFFFAOYSA-N	259.334	2.516	0	50	CFAA	
O=C(Cn1cnc2ccc(Cl)cc2c1=O)c1ccccc1	391428	AMYZAWKZMKHOFP-UHFFFAOYSA-N	298.729	2.933	0	50	CFAA	
Cc1occc1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2	1054891	FVHBAQGZGGWHKB-VIFPVBQESA-N	273.288	2.808	0	50	CFAA	
Nc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	1680926	XOMKKZWMWOCGTL-UHFFFAOYSA-N	282.752	2.723	0	50	CFAA	
COc1ccc(OC)c(-[n+]2c(C)cc(C)cc2C)c1	2519824	DMOCKYYIJPVKOM-UHFFFAOYSA-N	258.341	2.906	0	50	CFAA	
CCc1c(C)c2ccc(O[C@@H](C)C(=O)O)c(C)c2oc1=O	4819763	FDOHCULLURALNG-JTQLQIEISA-N	290.315	2.824	0	50	CFAA	
COc1cc(N)c(Br)cc1Br	8737772	RBFJSDKTASSGSH-UHFFFAOYSA-N	280.947	2.802	0	50	CFAA	
O=C(O)CC1=C(c2ccc(Cl)cc2)N2CCN=C2S1	101018714	IAGUWCJIMUCBTB-UHFFFAOYSA-N	294.763	2.902	0	50	CFAA	
N[C@H](CC(=O)N1CCC[C@H]1CCc1ccccc1)C1CC1	225575159	KVNPBOJRHIVWSH-DLBZAZTESA-N	286.419	2.738	0	50	CFAA	
Cc1cccc(CNC(=O)c2cc(-c3ccccc3)on2)n1	134175860	UDTXAZZIXAXSGI-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
CCN1CCC[C@@H](CNC(=O)CCC2CCCC2)C1	67819958	YFZDXZZEEIMMRB-HNNXBMFYSA-N	266.429	2.805	0	50	CFAA	
OCc1cc(I)c(Cl)cc1F	307105414	INSVBFKYWUYHBY-UHFFFAOYSA-N	286.471	2.576	0	50	CFAA	
Cc1cc2c(cc1CN(C)Cc1c(C)noc1C)OCO2	67724935	INFYFERXEHXMKU-UHFFFAOYSA-N	288.347	2.961	0	50	CFAA	
CN(Cc1ccc(-c2ccn[nH]2)cc1)C1CCOCC1	20998653	LZKCUBGGLMHYSZ-UHFFFAOYSA-N	271.364	2.688	0	50	CFAA	
CC(C)N(C/C=C/c1ccccc1)C[C@H]1CCC(=O)N1	65374903	OKRHBWYYXXCNDY-YXMGTMDOSA-N	272.392	2.689	0	50	CFAA	
Brc1ccc2c(c1)[C@@]1(CCNC1)CC2	140269016	DGYBFRPXWSMKRM-GFCCVEGCSA-N	252.155	2.626	0	50	CFAA	
O=C(Nc1ccc(OC(F)F)cc1F)[C@@H]1CCCOC1	253392140	YLWADZJPHUXWRZ-MRVPVSSYSA-N	289.253	2.792	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1	1457191	VKPMSTKKYDOXPN-CHWSQXEVSA-N	297.420	2.752	0	50	CFAA	
Fc1cccc(-n2cc(CN3CCSCC3)cn2)c1	215805282	PVBXPDKFOGIYJN-UHFFFAOYSA-N	277.368	2.560	0	50	CFAA	
CSCC(=O)N1CCC[C@@H](COc2cccc(F)c2)C1	77470681	HTEDKHUHHBQXLH-GFCCVEGCSA-N	297.395	2.806	0	50	CFAA	
c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2	36458066	JCBYXNSOLUVGTF-UHFFFAOYSA-N	278.359	2.727	0	50	CFAA	in-vitro
FC(F)(F)c1cccc(-c2nnn(C3CCOCC3)n2)c1	128828734	XPQLLZGXGDLAQG-UHFFFAOYSA-N	298.268	2.710	0	50	CFAA	
COc1cccc(CN2CC[C@@]3(CCCO3)CCC2=O)c1	71746434	UEAQJHPOAINDIX-QGZVFWFLSA-N	289.375	2.757	0	50	CFAA	
C[C@H](CCc1ccco1)NC(=O)c1cccc2ccnn12	72159429	JTBNWIBSQGKPFA-GFCCVEGCSA-N	283.331	2.678	0	50	CFAA	
CCOc1ccc(-c2ccnc(CC)n2)cc1C(=O)O	71747470	WNWDAERJHZOKOM-UHFFFAOYSA-N	272.304	2.803	0	50	CFAA	
CCc1noc2ncc(C(=O)N3C[C@@H]4[C@H]5CC[C@@H](C5)[C@H]43)cc12	372637514	WOEBAENYKWSKIM-UOJCWERNSA-N	297.358	2.656	0	50	CFAA	
CCc1nc(C(=O)N2CC(c3ccccc3F)C2)co1	335387853	ONNYFNAWPWXOCD-UHFFFAOYSA-N	274.295	2.616	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(-c3cccs3)cc2)CC(=O)N1	451639741	IUQSHRJDCUFOTD-GFCCVEGCSA-N	286.400	2.735	0	50	CFAA	
COc1ccccc1[C@@H]1CC(c2ccco2)=NN1C(C)=O	240551538	GUMQOBXITUOXHZ-AWEZNQCLSA-N	284.315	2.986	0	50	CFAA	
CCc1cccc(CN2[C@H]3CC[C@H]2[C@@H](C(=O)O)C3)c1	263573543	MMKBXKCURFUKHT-KKUMJFAQSA-N	259.349	2.687	0	50	CFAA	
Cc1c(C(=O)NCc2ccc(F)c(F)c2)ccn1C	426618479	YKYJRPOKSRWIBX-UHFFFAOYSA-N	264.275	2.542	0	50	CFAA	
Cc1cnc(CN(C)C(=O)NCCCC2CCCC2)[nH]1	426613629	MOBPGWJGKJPZEL-UHFFFAOYSA-N	278.400	2.830	0	50	CFAA	
COC(=O)C(C)(C)c1cccc(Br)c1	91302551	ZTBCOZQPDZZCJO-UHFFFAOYSA-N	257.127	2.900	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N([C@H]2CC[C@@H](N)CC2)C1	244873275	WNDCJTAFORDPQO-SOLBZPMBSA-N	286.419	2.837	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1cc(Cl)cn1C)c1nccn1C	534586322	NHLJNJQOIBETFV-GFCCVEGCSA-N	294.786	2.539	0	50	CFAA	
CC(=O)NC1(c2noc([C@@H]3C[C@H]4CC[C@H]3C4)n2)CCCC1	110583597	VURGHWZADOJHKX-RWMBFGLXSA-N	289.379	2.879	0	50	CFAA	
CCc1nc(C)c(C(=O)N(C)Cc2ccc(C)o2)o1	292550215	XEBJFYLQXYKIPA-UHFFFAOYSA-N	262.309	2.719	0	50	CFAA	
C[C@@H]1CC(C)(C)C[C@@](N)(CNC(=O)NC(C)(C)C)C1	725255206	WIEPZUUBMGAKNS-IAQYHMDHSA-N	269.433	2.628	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)c2ccc(F)c(O)c2)c1	584898774	NNWIDFJGMNKVPG-UHFFFAOYSA-N	288.322	2.815	0	50	CFAA	
Cc1cccc(C(=O)N(C[C@H](C)C(=O)O)C2CC2)c1C	237465417	MRNNSTBFAOLBFO-NSHDSACASA-N	275.348	2.629	0	50	CFAA	
CCC[C@H](NC(C)=O)C(=O)Nc1ccc2scnc2c1	952969307	MXISYWIMVOEVCE-NSHDSACASA-N	291.376	2.540	0	50	CFAA	
CN1[C@H]2CC[C@@H]1CCN(C(=O)c1cc3sccc3[nH]1)C2	71261699	YZWQTAGVYZXQMM-MNOVXSKESA-N	289.404	2.538	0	50	CFAA	
O=C(O)[C@H](CCO)c1ccc(-c2ccccc2)cc1	71771972	XVBSKAIVIMROEX-OAHLLOKOSA-N	256.301	2.904	0	50	CFAA	
CN(C)C(=O)C[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C	408519356	JQCZZJZGWHHQGA-RYUDHWBXSA-N	284.400	2.548	0	50	CFAA	
Cc1nccc(N2CCC(NCc3ccccc3)CC2)n1	408513075	OZQUMGFBUODTGX-UHFFFAOYSA-N	282.391	2.544	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](CC(=O)O)CC1	100007005	IHXBNSUFUFFBRL-AOOOYVTPSA-N	257.330	2.545	0	50	CFAA	in-vitro
CN(Cc1ccc(F)cc1)C(=O)c1ccc(N(C)C)cn1	170595617	UQSMJOYTSINYBW-UHFFFAOYSA-N	287.338	2.559	0	50	CFAA	
O=C(O)[C@H]1CCCN1Cc1csc(C(F)(F)F)c1	703286384	UYXPYSLZKMLCNP-MRVPVSSYSA-N	279.283	2.816	0	50	CFAA	
CC(=O)Nc1cccnc1NC(=O)C[C@H]1C=CCCC1	188850790	LLOPAOBFASPPEZ-LBPRGKRZSA-N	273.336	2.725	0	50	CFAA	
c1ccc(COC2CCN(C[C@@H]3CCCNC3)CC2)cc1	72476641	MWOBFGQYQOXYLG-QGZVFWFLSA-N	288.435	2.667	0	50	CFAA	
Cc1cnc(CNC(=O)[C@@H]2CCc3ccccc3C2)s1	581492660	NEWSCBLJKTXNKD-CQSZACIVSA-N	286.400	2.873	0	50	CFAA	
CCN(C(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1cnn(C)c1	585091163	ONBOXALHGPRUIT-RWMBFGLXSA-N	261.369	2.599	0	50	CFAA	
CC(C)O[C@H]1C[C@@H](NC(=O)NC2CC(F)(F)C2)C1(C)C	683217220	UVVZFTWQLAEUMQ-MNOVXSKESA-N	290.354	2.675	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)o1	136721430	PWEOHSHALZHSCW-UHFFFAOYSA-N	294.694	2.895	0	50	CFAA	
C[C@H]1CCN(C(=O)CCC(=O)O)c2ccccc2S1	1609857939	XMJZAPGEHJVAAU-JTQLQIEISA-N	279.361	2.769	0	50	CFAA	
COc1ccc(NC(=O)COc2ccccc2)cc1	348105	LVSSYINVRUSJDA-UHFFFAOYSA-N	257.289	2.713	0	50	CFAA	
c1ccc(CN2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1	101262973	NFMXUROKUTYOGX-BZSNNMDCSA-N	270.420	2.993	0	50	CFAA	
COc1ccc(CNC(=O)NC2CCCCC2)cc1	409019	VTECDOINERAXHW-UHFFFAOYSA-N	262.353	2.827	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1Cl	53885	WFWKZRKAECLVSE-ONEGZZNKSA-N	260.076	2.573	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN[C@@H](C)CN1CCCCCC1	1506429610	VFRZOXLPWKQBAR-AWEZNQCLSA-N	292.471	2.813	0	50	CFAA	
CCOC(=O)c1nn(C)cc1C=Cc1ncc(Cl)s1	1857530041	QURVTIPBWHQTCB-UHFFFAOYSA-N	297.767	2.877	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)[C@@H]2CC[C@@H](C)O2)c(C)o1	245992250	IOUPBMSQSDBKBC-DVYJOKAKSA-N	251.326	2.641	0	50	CFAA	
CN(Cc1ccccc1)Cn1c(=O)oc2ccccc21	5248153	RIWXUBVSEUOPJO-UHFFFAOYSA-N	268.316	2.684	0	50	CFAA	
Cc1c(Cl)cc(NC(=O)/C=C/C(=O)O)c(O)c1Cl	6469987	NIWFGBFVTJIJQS-NSCUHMNNSA-N	290.102	2.587	0	50	CFAA	
Cn1ccnc1-c1nccn1-c1cccc2c1ccn2C	1857688496	MZEKUTYEFQPNHJ-UHFFFAOYSA-N	277.331	2.765	0	50	CFAA	
Cc1cc([C@H]2CCCCN2C(=O)c2ccncc2F)no1	1857693838	OVOTURDRNUEHDW-CQSZACIVSA-N	289.310	2.885	0	50	CFAA	
Cc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1	79742	XXMXXUSAMCNMJD-UHFFFAOYSA-N	278.377	2.726	0	50	CFAA	
Cc1csc([C@@H](C)CNC(=O)Nc2ccc(F)cn2)n1	123007599	CBRPXDUFGOIFRG-QMMMGPOBSA-N	294.355	2.911	0	50	CFAA	
COC(C)(C)c1noc(-c2oc3ccccc3c2CO)n1	1875279368	XQPWHDQWFWHLDE-UHFFFAOYSA-N	288.303	2.857	0	50	CFAA	
Cc1cc(NC(=O)N2CCCC[C@@H]2c2ncccn2)on1	1875282917	YDCBCSYDRRWQRJ-LLVKDONJSA-N	287.323	2.532	0	50	CFAA	
C=CC(=O)N1CCC[C@]2(CCc3ccccc3O2)C1	888098896	WKVHGSILHPZQAG-INIZCTEOSA-N	257.333	2.559	0	50	CFAA	
Cc1ccc2c(c1)CCN([C@@H](C)C(=O)NCC(C)C)C2	252484970	GLEXABWZYBLZRX-AWEZNQCLSA-N	274.408	2.514	0	50	CFAA	
COc1ccccc1C[C@@H](C)N(C)Cc1nnc(C)s1	271413276	KMYUAOKYVBNYIX-LLVKDONJSA-N	291.420	2.918	0	50	CFAA	
CC[C@@H](CC(F)F)CN1CCC2(CC1)C[C@H]2C(=O)O	659788084	FYVBXGRVKFGPKC-QWRGUYRKSA-N	275.339	2.855	0	50	CFAA	
CC1(C)C(C(=O)N2CCCC[C@H]2c2nc[nH]n2)C1(C)C	179359404	YNHBSAQOJIRMRK-JTQLQIEISA-N	276.384	2.541	0	50	CFAA	
Fc1ccc(Oc2nnnn2-c2ccccc2)cc1	107956	HTULNQMBGZQBFU-UHFFFAOYSA-N	256.240	2.594	0	50	CFAA	
Cc1nc(-c2ccccc2)oc1-c1cc[nH]c(=N)n1	2060311806	ABMSNORPMHQAPD-UHFFFAOYSA-N	252.277	2.520	0	50	CFAA	
CC(C)OC(=O)c1ccc(NC(=O)c2ccncc2)cc1	119499	UDGQIZDXPGOJOW-UHFFFAOYSA-N	284.315	2.899	0	50	CFAA	
COc1cccc([C@H](O)c2nc3ccccc3n2C)c1	233906	USSBHVBSYDIDMY-HNNXBMFYSA-N	268.316	2.664	0	50	CFAA	
CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)F)ccc21	248366	DBDYZOLYNLUOAR-UHFFFAOYSA-N	292.282	2.658	0	50	CFAA	
Cc1cccc(NC(=O)COc2ccc(C=O)cc2)c1	309897	OHJKQLFLTNJDIP-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
COC(=O)c1c(N)sc2c1CCc1ccccc1-2	355142	TXNHCDCZYHWLCG-UHFFFAOYSA-N	259.330	2.883	0	50	CFAA	
CN(C)CCNC(=S)Nc1cccc(C(F)(F)F)c1	460013	JMUOUIYXZCKLHW-UHFFFAOYSA-N	291.342	2.553	0	50	CFAA	
NCCc1ccc(-c2cc(N3CCCCC3)ncn2)cc1	2356138207	IBYZWBVIMGSMKC-UHFFFAOYSA-N	282.391	2.635	0	50	CFAA	
Cc1nc(N2CCC[C@H](c3ncc[nH]3)C2)nc(C)c1C	2356140356	FXQVNLBONFMJKZ-ZDUSSCGKSA-N	271.368	2.509	0	50	CFAA	
CCN(CC)CCOc1ccc(CCC(C)=O)cc1	4870110	CQVYBVIIRIVRDI-UHFFFAOYSA-N	263.381	2.929	0	50	CFAA	
CC(C)(C)OCC(=O)NC12CC3CC(CC(C3)C1)C2	4957840	BKAUGRFKZZIDBW-UHFFFAOYSA-N	265.397	2.887	0	50	CFAA	
O=C(NCc1cccnc1)c1cc(Br)cs1	6615371	QCURBEBYVCLUBX-UHFFFAOYSA-N	297.177	2.836	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1	8112943	HGYAGYIWLPWGPF-ZDUSSCGKSA-N	283.327	2.885	0	50	CFAA	
CCOC(=O)c1cnc(C(F)(F)F)nc1C1CC1	8700168	LMPVTQRVSPFCJM-UHFFFAOYSA-N	260.215	2.550	0	50	CFAA	
CCn1cc(CN2C[C@@H](C)CN(C)c3ccccc32)cn1	225416674	XHXVHBRYZBAOOQ-AWEZNQCLSA-N	284.407	2.996	0	50	CFAA	
COc1ccc(C(=O)Nc2ncc(C)s2)c(OC)c1	9578769	ARZLDVVSVVXEDP-UHFFFAOYSA-N	278.333	2.721	0	50	CFAA	
Cc1nc(CN(C)C(=O)CCN2CCC[C@@H](C)C2)cs1	20535785	ZCYFMGXYZYZSLF-GFCCVEGCSA-N	295.452	2.532	0	50	CFAA	
O=C(CNCc1ccccc1)NC12CC3CC(CC(C3)C1)C2	55031424	QFAXDGQCMGUZBK-UHFFFAOYSA-N	298.430	2.861	0	50	CFAA	
O=c1[nH]nc(C2CC2)n1Cc1ccc(Cl)cc1Cl	65380376	PMHKLUCRHIOAFE-UHFFFAOYSA-N	284.146	2.804	0	50	CFAA	
O=C(O)CCN(C(=O)c1ccccc1)c1ccccc1	20230046	KYGFVGUJXCQYEQ-UHFFFAOYSA-N	269.300	2.808	0	50	CFAA	
CCC[C@@H](NC(C)=O)c1nc(C2CCCC2)no1	20537827	GWTJVVXFNFMSTJ-LLVKDONJSA-N	251.330	2.705	0	50	CFAA	
c1ccc(CC[C@@H]2CN(Cc3ccncc3)CCO2)cc1	20254898	RATLBTUZAOBOCS-GOSISDBHSA-N	282.387	2.915	0	50	CFAA	
CC[C@@]1(C)Oc2ccc(NC(=O)c3cn[nH]c3)cc2O1	135262401	AFDSHLAULPRRHS-AWEZNQCLSA-N	273.292	2.559	0	50	CFAA	
CC[C@@H](Oc1ccccc1F)C(=O)NCc1cnoc1C	1363002966	ISVQSLORKICETJ-CYBMUJFWSA-N	292.310	2.596	0	50	CFAA	
Cc1ccccc1-n1ncc(C(=O)O)c1-n1cccc1	61715003	WMFVKFUENWFHEX-UHFFFAOYSA-N	267.288	2.670	0	50	CFAA	
O=C(O)C[C@H](c1cccc(O)c1)N1Cc2ccccc2C1=O	4014632	ISLYTSGZUMCMAM-OAHLLOKOSA-N	297.310	2.564	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@@H]2CCc3nccn3C2)c(C)c1	328620199	GUOXJQJPILPKOL-HNNXBMFYSA-N	297.402	2.835	0	50	CFAA	
O=C1Nc2ccccc2C12CCN(c1nccs1)CC2	72150212	XOFMRHZKZRWFKV-UHFFFAOYSA-N	285.372	2.633	0	50	CFAA	
CC(C)c1ccc(CN2CCC[C@]3(CCNC3)C2=O)cc1	72133882	IBHOUMFYELVWML-GOSISDBHSA-N	286.419	2.912	0	50	CFAA	
C[C@@H](C1CC1)n1cc(Nc2ncnc3[nH]ccc23)cn1	489918290	MTEIDWPLMNZEHG-VIFPVBQESA-N	268.324	2.869	0	50	CFAA	
O=C1CN(Cc2ccc(Cl)o2)CCN1C1CCCCC1	215999041	VQPNELDJVZNNMR-UHFFFAOYSA-N	296.798	2.910	0	50	CFAA	
O=C(N1CC[C@H]1c1ccc(F)cc1)C1(Cn2cccn2)CC1	71746374	ZHCMMUDIFMNPNV-HNNXBMFYSA-N	299.349	2.776	0	50	CFAA	
Fc1cc(Br)cc(OCCn2ccnc2)c1	157254981	YQZHJIIENGHOHY-UHFFFAOYSA-N	285.116	2.864	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCC[C@H]([C@@H](C)N)C3)c2n1	237355300	IDFOIYALIHALJY-HIFRSBDPSA-N	297.402	2.743	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N(Cc1cc(-c3ccccc3)no1)C2	215693216	JPNUEBDLWXGHIX-GOEBONIOSA-N	297.402	2.868	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2ccoc2)C1	223648103	PXRWTYNUKWCUEZ-LBPRGKRZSA-N	251.326	2.558	0	50	CFAA	
CC[C@H](C)N(Cc1ccccc1F)C(=O)Cn1ccnc1	199317734	KCDIQSREZKJQDN-ZDUSSCGKSA-N	289.354	2.850	0	50	CFAA	
Cc1cnc2nc(-c3cnn(CCC(C)C)c3)cnc2n1	426510890	UNIFURHPXLBXMG-UHFFFAOYSA-N	282.351	2.638	0	50	CFAA	
Cc1c(C(=O)NCC[C@H]2CCOC2)n[nH]c1-c1ccccc1	426596414	AEPSPDCMNLMLKJ-ZDUSSCGKSA-N	299.374	2.542	0	50	CFAA	
CCCn1nccc1C(=O)N[C@@H]1COC2(CCCCC2)C1	426403569	RWUUPLLCXWTLNH-ZDUSSCGKSA-N	291.395	2.515	0	50	CFAA	
O=C(OCc1ccccc1)N1CC[C@@]2(CCCCN2)C1	91302501	ZYXDSFNOXAXADW-INIZCTEOSA-N	274.364	2.541	0	50	CFAA	
Clc1ccc2nc(-c3nc([C@H]4CCOC4)no3)cn2c1	96130527	VZVOLKRTAWUVPZ-QMMMGPOBSA-N	290.710	2.542	0	50	CFAA	
Cc1n[nH]c(CN2CC(Oc3ccc(F)cc3)C2)c1Cl	97515010	RUPRRNBUUHFYOP-UHFFFAOYSA-N	295.745	2.774	0	50	CFAA	
CCN(C[C@H]1CCCO1)C(=O)Nc1cnn(C(C)(C)C)c1	179500376	KWSPNQAIHJAKAU-CYBMUJFWSA-N	294.399	2.671	0	50	CFAA	
Cc1cccc(OC2CN(c3nc(C)ccc3C(=O)O)C2)c1	96166675	RFSVOQWPWYHHKK-UHFFFAOYSA-N	298.342	2.664	0	50	CFAA	
COc1cccc(C(=O)N(C)[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)c1	245339148	QVKASAJOZZFGTE-RRFJBIMHSA-N	289.375	2.581	0	50	CFAA	
Cc1occc1-c1nnc(NCc2cccc3c2OCO3)o1	182197392	AABZNVLRUNYWKI-UHFFFAOYSA-N	299.286	2.979	0	50	CFAA	
CCOc1cc(Cl)ccc1C(=O)N1C[C@H]2C[C@@H]2C1	628513455	AHLARHPCJGRAIC-NXEZZACHSA-N	265.740	2.831	0	50	CFAA	
C[C@@](O)(COC(=O)C1CC1)c1ccc(Br)cc1	585135869	GXGYDNUHKJEVTO-CYBMUJFWSA-N	299.164	2.610	0	50	CFAA	
CCn1ccc2cc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)ccc21	1074613584	ZSYZKFXRVHZREB-SQWLQELKSA-N	284.359	2.568	0	50	CFAA	
O=C1CC[C@@H](N2CCC3(CCCCCC3)C2)CCN1	670462326	IVRJHFKZFVZRAP-CQSZACIVSA-N	264.413	2.701	0	50	CFAA	
Cc1cccc(CCN2CC[C@](O)(c3ccccc3)C2)n1	670457274	JLTBTCKTIJZKKA-GOSISDBHSA-N	282.387	2.526	0	50	CFAA	
Nc1c(C(=O)c2ccccc2)oc2c(O)cccc12	19625956	ZGAUYGWURKFNCJ-UHFFFAOYSA-N	253.257	2.952	0	50	CFAA	
CC(=O)c1cc2c(cc1NC(=O)C1CC=CC1)OCCO2	952987336	KIIHLTHCKURKSU-UHFFFAOYSA-N	287.315	2.565	0	50	CFAA	
O=C(O)c1cn(Cc2ccccc2)c(=O)c2ccccc12	64543206	HMTPTWLRTMXPSS-UHFFFAOYSA-N	279.295	2.748	0	50	CFAA	in-vitro
CC(C)(CC(=O)N1C[C@H]2CCCN[C@H]2C1)c1ccccc1	1565531218	GJIJELHWROAUMK-ZBFHGGJFSA-N	286.419	2.565	0	50	CFAA	
C[C@@H](NC(=O)c1ccnnc1)c1ccc2ncsc2c1	170600879	SPSMIJQIKYDCMW-SECBINFHSA-N	284.344	2.577	0	50	CFAA	
C[C@@H](CN1CC[C@H](CO)C1)c1cccc(Cl)c1	187103744	MMFRHRRTGDGTNL-RYUDHWBXSA-N	253.773	2.758	0	50	CFAA	
CC[C@@H]1CN(C(=O)c2ccccc2-c2cn[nH]c2)CCCO1	635895206	LNLOTQVSLYHACN-CQSZACIVSA-N	299.374	2.718	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCc2cc(F)ccc21)c1cnccn1	636151911	BAMJFPUVRJEFRF-IINYFYTJSA-N	285.322	2.523	0	50	CFAA	
Cc1ccc(NC(=O)C[S@](=O)c2ccoc2C)cc1	189650184	VDFHLTBHJRUEKE-IBGZPJMESA-N	277.345	2.643	0	50	CFAA	
C[C@@H]1CCCN1Cc1nc(O)c2ccc(Cl)cc2n1	674493563	JYKKQJDIJCFQAE-SECBINFHSA-N	277.755	2.973	0	50	CFAA	
COc1cc(CN(C)C)ccc1NC(=O)c1c[nH]cc1C	643611122	LVWOMHXLYIFMHQ-UHFFFAOYSA-N	287.363	2.646	0	50	CFAA	
COc1cc(COc2c(C)ccnc2Cl)on1	585124127	JFDHISHGEQQADF-UHFFFAOYSA-N	254.673	2.619	0	50	CFAA	
CCOc1ccc(CNC2C[C@@H]3CC[C@H](C2)N3C)cc1F	192839120	VABYZGQFEBVOEU-GOOCMWNKSA-N	292.398	2.939	0	50	CFAA	
C[C@H]1CCN(Cc2oc(-c3ccccc3)nc2C(=O)O)C1	652401032	GCZKSKBMNCJFFQ-NSHDSACASA-N	286.331	2.882	0	50	CFAA	
COc1cccc(COCc2ncc[nH]2)c1Cl	657255865	RNHYDZZNZJTKMV-UHFFFAOYSA-N	252.701	2.789	0	50	CFAA	
CC(C)(C)CCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1	1704352405	XGQBZEMMDSZPTK-CABCVRRESA-N	290.407	2.582	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)c2ccc(C)o2)cc1C	330699096	XKURXPSSLUMSAB-VIFPVBQESA-N	261.325	2.738	0	50	CFAA	
O=C(N[C@@H]1CCSC1)NC1(C2CCC2)CCC1	334575605	MHHLSSQYRJONQT-LLVKDONJSA-N	254.399	2.514	0	50	CFAA	
Cc1ncsc1CCN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21	246761427	DRTPRFXPKBAXPB-AGIUHOORSA-N	294.420	2.712	0	50	CFAA	
CC[C@@H]1SCCn2c(-c3cn(CC)nc3C)nnc21	1775980983	FNFAKFCGNYKFPG-NSHDSACASA-N	277.397	2.668	0	50	CFAA	
COc1cccc(OCCN(C)C(=O)OC(C)(C)C)c1	1772572590	KFUZYZMSNHSDDM-UHFFFAOYSA-N	281.352	2.941	0	50	CFAA	
COCc1nnc(N[C@@H](C)CCc2ccccc2)o1	1772707175	KULIICUGLCLSEP-NSHDSACASA-N	261.325	2.649	0	50	CFAA	
COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1	11730540	SAMRJXXMJMCLQF-UHFFFAOYSA-N	295.298	2.641	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCC(=O)N(CC2CC2)CC1	12338104	JPQFVLPHRVDKMP-SDNWHVSQSA-N	288.391	2.627	0	50	CFAA	
COC[C@H](C)N[C@H](C)CCc1ccc(OC)cc1	12383423	LPVYQFOPBZVATJ-OLZOCXBDSA-N	251.370	2.641	0	50	CFAA	
Clc1ncnc2c1CN(Cc1ccccc1)CC2	12506011	RPJAAZOTUXKSEV-UHFFFAOYSA-N	259.740	2.688	0	50	CFAA	
c1ccc(CCSc2ncnc3nc[nH]c23)cc1	13118648	VCGOEBQQKCPKEN-UHFFFAOYSA-N	256.334	2.688	0	50	CFAA	
COc1ccccc1NC(=O)c1ccc(OC)c(OC)c1	162964	KYFUXHYXVSVYIS-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
CC(C)[C@H]1CN(c2ccc(S(C)(=O)=O)cn2)[C@H]1C(C)C	408519623	HWXBVMOXZVHYJI-HIFRSBDPSA-N	296.436	2.602	0	50	CFAA	
CCOC(=O)[C@@H](CC)P(=O)(OCC)OCC	1590019	GYUCVQSNZFRDRL-SECBINFHSA-N	252.247	2.594	0	50	CFAA	in-vitro
O=C(NCc1ccnc(Oc2ccccc2)c1)c1cn[nH]c1	613856697	ZHONSFLVGVHTQY-UHFFFAOYSA-N	294.314	2.527	0	50	CFAA	
CCc1nc(C)sc1CN1C[C@H](C(=O)O)[C@@H](C(C)C)C1	247974884	UUXLNUQJYMTRFG-NEPJUHHUSA-N	296.436	2.803	0	50	CFAA	
COc1ncc(-c2cnc3cccc(F)c3c2)c(OC)n1	1240907320	LDYXFNXZZIDFPY-UHFFFAOYSA-N	285.278	2.848	0	50	CFAA	
O=C(NCc1ccc2ccccc2c1)NC1CC(C(=O)O)C1	874390365	JXNRWHWEZRJHDM-UHFFFAOYSA-N	298.342	2.502	0	50	CFAA	
Cc1ccc(-c2noc(C[C@@H]3CCN(C)C3)n2)cc1F	874435448	SRFGTOLRTIRRAV-NSHDSACASA-N	275.327	2.678	0	50	CFAA	
Cc1cccc(CNC(=O)c2ccc3cc[nH]c3c2)n1	20119445	QNUPDZQAOCKLTI-UHFFFAOYSA-N	265.316	2.801	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN[C@@H](C)C2(C)CC2)c(C)c1	32577537	DJEBNHZETASRGO-GJZGRUSLSA-N	277.408	2.821	0	50	CFAA	
O=C(N1CCCCCC1)N1CCC[C@@]2(CCCOC2)C1	641748972	REHPLVZYBLJBHL-MRXNPFEDSA-N	280.412	2.875	0	50	CFAA	
FC(F)(F)c1csc(NCCc2cc[nH]n2)n1	1338077882	KSVRLMXTKCDOHU-UHFFFAOYSA-N	262.260	2.540	0	50	CFAA	
COc1cc(-c2nncc(C)c2C)cc(OC)c1OC	2100543326	PNEZSPVJOSTBJC-UHFFFAOYSA-N	274.320	2.786	0	50	CFAA	
Cc1cccc2c1C(=O)NCCN2C(=O)[C@H]1CCCC12CC2	2325760755	JFKXQXVQOKEMNU-CYBMUJFWSA-N	298.386	2.652	0	50	CFAA	
Cc1cccc2sc(NC(=O)[C@]3(N)CC3(C)C)nc12	2325787528	FUXOKFPBOYOHKO-CQSZACIVSA-N	275.377	2.671	0	50	CFAA	
CO[C@@H]1CC[C@@H]1CC(=O)Nc1ccc2c(c1)CCCO2	2325804399	KLLCXLCFIIFYDR-TZMCWYRMSA-N	275.348	2.765	0	50	CFAA	
O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21	4935	URFCJEUYXNAHFI-CYBMUJFWSA-N	256.257	2.804	0	50	CFAA	endogenous,in-man
Cc1ccc(C)c(NC(=O)C[C@@H](C)[C@H]2COCCO2)c1	35487	VTVQOWSQQAHSPI-UKRRQHHQSA-N	277.364	2.684	0	50	CFAA	
COc1ccc(OCC(=O)N2CCc3ccccc32)cc1	260904	IRASRHXWAKOWBL-UHFFFAOYSA-N	283.327	2.663	0	50	CFAA	
CC(C)(C)C(=O)NC(=S)Nc1ccccc1F	309891	MCTPESOXPZCUJW-UHFFFAOYSA-N	254.330	2.685	0	50	CFAA	
C[C@@H]1CCc2c(sc3ncnc(SCCO)c23)C1	1915555	PDZHUKVEXHSUOD-MRVPVSSYSA-N	280.418	2.901	0	50	CFAA	
COc1ccc(C(=O)NCc2cccs2)cc1OC	3373243	ZZBPOICPTFHZGO-UHFFFAOYSA-N	277.345	2.695	0	50	CFAA	
CCCc1nnc2n1N=C(c1ccc(C)cc1)CS2	6274407	HWQZDLOVVYUONE-UHFFFAOYSA-N	272.377	2.897	0	50	CFAA	
CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C(=O)O)[C@H]1C(=O)O	6556202	YBNXSKCLVOXLPW-USZNOCQGSA-N	252.310	2.566	0	50	CFAA	biogenic
C[C@H](CC(=O)N1CCCO[C@H](CF)C1)c1ccc(F)cc1	412453292	RJOHVCMHJXGBLZ-IUODEOHRSA-N	297.345	2.906	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)CNC(=O)c1cccs1	8078985	HAMBIHQCGXJFGO-UHFFFAOYSA-N	292.335	2.564	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O	8269707	CCIBXUDIDGMTIR-AWEZNQCLSA-N	288.391	2.891	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)N[C@@H](C)c2n[nH]c(C)n2)c1	65459170	RGDAPSLTKXNUBV-LBPRGKRZSA-N	286.379	2.540	0	50	CFAA	
CC[C@H](C(=O)NCC1=CCN(C)CC1)c1ccccc1	67689307	YGFVJXQCIGJDNJ-INIZCTEOSA-N	272.392	2.558	0	50	CFAA	
O=C(NCCOc1ccc(F)cc1)c1cccc(F)c1	22479884	QAWWGGSDWAEOBE-UHFFFAOYSA-N	277.270	2.774	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N1[C@H]2CC[C@@H]1CCNC2	65526489	DMWSEWYAGZFQPS-OLZOCXBDSA-N	276.380	2.678	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)[C@H]1CCOC1	65398917	XTEXLSUTALYBHN-PPYMECGQSA-N	259.349	2.585	0	50	CFAA	
CC(=O)N[C@H](c1ccc(Cl)cc1)c1cccnc1	21798749	AISSVPVLZZGORM-CQSZACIVSA-N	260.724	2.961	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)no1	252527786	DJACPUOCVVDSPO-WBMJQRKESA-N	292.379	2.565	0	50	CFAA	
CCS[C@@H]1CC[C@@]1(O)CN[C@H]1CCc2ccccc21	252511625	IVABNEZAKYDYOG-ARFHVFGLSA-N	277.433	2.910	0	50	CFAA	
COc1ccc(OC)c([C@@H](O)[C@@H](C)NC(C)(C)C)c1	57209	TWUSDDMONZULSC-YGRLFVJLSA-N	267.369	2.514	0	50	CFAA	biogenic,in-man
O=C(O)c1ccccc1C[S@](=O)c1ccccc1	173137	NNURJXUOUNBQCY-GOSISDBHSA-N	260.314	2.693	0	50	CFAA	
Cc1nn(C)cc1C(=O)N[C@@H]1CCCc2ccccc21	2763562	PGTWMNYCVMUAPB-OAHLLOKOSA-N	269.348	2.536	0	50	CFAA	
CN(CCCn1ccnc1-c1c[nH]cn1)c1ccccc1	72473403	JTVHRZALDDBOMS-UHFFFAOYSA-N	281.363	2.800	0	50	CFAA	
COc1ccc([C@@H]2C[C@@H](C)N(c3cnccn3)C2)cc1	253430727	RYXMEEDAOOADRX-TZMCWYRMSA-N	269.348	2.868	0	50	CFAA	
C[C@H]1CCCN1C(=O)COc1ccc2c(c1)CCCC2	123736634	VYEYEISHUBTXJI-ZDUSSCGKSA-N	273.376	2.955	0	50	CFAA	
O=C(O)[C@H]1C[C@H]1C(=O)Nc1ccccc1OC1CCCC1	262565709	BITQHKJMXASXQC-NEPJUHHUSA-N	289.331	2.667	0	50	CFAA	
CC(C)CNC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C	35257826	ZCMVIGMRPBLHPC-LLVKDONJSA-N	284.359	2.504	0	50	CFAA	
O=C(c1cccnc1O)N1CCC[C@H](Nc2ccccc2)C1	126087220	GRLKINXPNSLTMM-AWEZNQCLSA-N	297.358	2.504	0	50	CFAA	
Cc1cc(C)n([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)n1	373972476	GCPHAPLQCJXXQJ-ZDUSSCGKSA-N	296.378	2.613	0	50	CFAA	
Fc1ccc2c(c1)[C@@H](N1CCO[C@@]3(CCCOC3)C1)CC2	285402989	UDMDKOPKZSYIRI-IRXDYDNUSA-N	291.366	2.694	0	50	CFAA	
CC[C@@H](Oc1ccccc1C(C)C)C(=O)N1CC[C@@H](N)C1	236878772	MJUIVTBTOXCHIM-UKRRQHHQSA-N	290.407	2.527	0	50	CFAA	
CC[C@H](NC(=O)C1CCN(C(C)C)CC1)c1nccs1	73859525	DJEUNLDTPJBFNV-ZDUSSCGKSA-N	295.452	2.831	0	50	CFAA	
CCn1ccnc1CN1CCC(C(F)(F)F)CC1	174185860	ZLIVCVNDOJUBPK-UHFFFAOYSA-N	261.291	2.677	0	50	CFAA	
CCc1ccc([C@H]2CN(c3nnc(C)o3)CCO2)cc1	286150984	AMQDUIXCKKHADL-CQSZACIVSA-N	273.336	2.518	0	50	CFAA	
CCc1ncc(CN2CCC(Cc3cccnc3)CC2)cn1	414430847	MSOMSBADDMZPBQ-UHFFFAOYSA-N	296.418	2.889	0	50	CFAA	
Fc1ccc(OCCN2CCC[C@@H](c3ccn[nH]3)C2)cc1	193997169	ZDCLKVAMYGYFAS-CYBMUJFWSA-N	289.354	2.807	0	50	CFAA	
Cc1nn(C)c(C)c1CCC(=O)N[C@@H](C)C1=CCCCC1	82160813	FIYYFYRETFUIFU-LBPRGKRZSA-N	289.423	2.975	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)[nH]1	426728193	FUAXFTHUFBEWBD-SJKOYZFVSA-N	288.391	2.724	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cccc3c2CCCC3)CCCO1	294644838	QURLWNNGWOJNOX-CYBMUJFWSA-N	273.376	2.816	0	50	CFAA	
C[C@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1	426470854	SAFZOZYVBZSKAM-LBPRGKRZSA-N	271.364	2.754	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1ccc(N(C)C)nn1	97785563	YPLAOXJZHGNGBO-UHFFFAOYSA-N	273.336	2.535	0	50	CFAA	
O=C(O)c1nccc(-c2ccc(OC(F)(F)F)cc2)n1	242390237	AGACHTKPJROYAY-UHFFFAOYSA-N	284.193	2.740	0	50	CFAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21	245226591	FIEJMQYTKTTWNL-XOUADPBQSA-N	279.339	2.944	0	50	CFAA	
O[C@@]1(Cc2ccccc2)CN2CC[C@H]1c1ccccc12	245246420	KYTWPGVHUAPLRW-WMZOPIPTSA-N	265.356	2.968	0	50	CFAA	
Cc1cccc2nc(CN(C)C[C@@H](C)N3CCCC3)[nH]c12	252502234	UNXQWQAKHQFWJX-CQSZACIVSA-N	286.423	2.787	0	50	CFAA	
COc1ccc(-n2cccc(Br)c2=O)cc1	255190433	XEMMGEPBZSXFQD-UHFFFAOYSA-N	280.121	2.609	0	50	CFAA	
COCCCC1CCN([C@@H](C)CCn2cccn2)CC1	670472783	KTVPFWJWWLSFMU-HNNXBMFYSA-N	279.428	2.800	0	50	CFAA	
O=C(N=c1c(Cl)c[nH]cc1Cl)c1cc(C2CC2)no1	1338753495	YDVRLMCDWCHXDP-UHFFFAOYSA-N	298.129	2.928	0	50	CFAA	
c1csc(CN(C[C@H]2CCCO2)[C@H]2CCSC2)n1	240244186	DKRIXOQKGBHLAU-NWDGAFQWSA-N	284.450	2.630	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1C(F)(F)F	86016344	RSFRBHIRISNXIK-MRVPVSSYSA-N	267.247	2.517	0	50	CFAA	in-vitro
c1cc(CNC[C@H]2CCc3nccn3C2)c2cc[nH]c2c1	275602492	QMOSZXGVUKULMU-CYBMUJFWSA-N	280.375	2.717	0	50	CFAA	
CNC(=O)CC1CCN(C[C@H]2C(C)=CCC[C@H]2C)CC1	170604348	XFFCTUFNVLGGLL-ZBFHGGJFSA-N	278.440	2.827	0	50	CFAA	
COc1cccc(Cl)c1CNC(=O)c1ccncc1	170611364	YJDKXSMMXQBMMU-UHFFFAOYSA-N	276.723	2.674	0	50	CFAA	
C[C@H](c1ncccn1)N1CCC(OC2CCCC2)CC1	585120895	UZGZAXMIBJJCOU-CYBMUJFWSA-N	275.396	2.961	0	50	CFAA	
COc1ccc2c(c1)CCN(CC[C@H]1CCOC1)CC2	95366565	POIYVOXQZMNEAJ-AWEZNQCLSA-N	275.392	2.522	0	50	CFAA	
CC1(C)CC(NC(=O)[C@@]2(C)C[C@H](N)CCO2)CC(C)(C)C1	1616036062	GOOOXCVPJHOQLI-SJKOYZFVSA-N	296.455	2.604	0	50	CFAA	
COc1cc(NC(=O)c2cc(CC(C)C)[nH]n2)ccc1O	1506402879	KULNIGLWFABJPQ-UHFFFAOYSA-N	289.335	2.575	0	50	CFAA	
CC1=C(c2ccccc2)[C@H]1C(=O)Nc1cnn(C)c1C	1506417282	PFESZUNEZHUEAS-HNNXBMFYSA-N	267.332	2.771	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCCc1cccc(F)c1	1506428785	QGULNUQZFFEZEO-CYBMUJFWSA-N	275.371	2.805	0	50	CFAA	
CCS(=O)(=O)c1ccc(NC[C@@H]2CCC(C)(C)O2)cc1	225524375	VZSKFXPLIQSFHD-ZDUSSCGKSA-N	297.420	2.850	0	50	CFAA	
Cc1cccc(OC2CN(C[C@@H]3CCC[C@H](N)C3)C2)c1	1529114286	OWQAITZXRPHPLY-CABCVRRESA-N	274.408	2.576	0	50	CFAA	
CC(C)=CC/C=C1\CC[C@H](C(=O)O)[C@H](C(=O)O)C1	4023557	HDZCYWICCGGCST-RGEGJOEESA-N	252.310	2.855	0	50	CFAA	biogenic
CC(C)(C)OC(=O)N1CCCCC[C@]1(C)C(=O)O	16697122	RYMSOTXUZCHXMO-CYBMUJFWSA-N	257.330	2.641	0	50	CFAA	in-vitro
FC(F)(F)c1cccc2c1OCC21CCNCC1	1772718272	JDQYKXATRHFMDM-UHFFFAOYSA-N	257.255	2.719	0	50	CFAA	
CCOc1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1	5226747	MPVXZTFQWJTGMG-LBPRGKRZSA-N	270.332	2.971	0	50	CFAA	
O=C1N=C(Nc2ccccn2)S[C@@H]1Cc1ccccc1	5556660	UYUQMWJRRJSXEU-GFCCVEGCSA-N	283.356	2.734	0	50	CFAA	
COc1ccc(Nc2cc(C)oc(=O)c2C(C)=O)cc1	16310458	JEEGNYRNUWXPFU-UHFFFAOYSA-N	273.288	2.903	0	50	CFAA	
CN(CCc1ccccc1)C(=O)c1cc(-c2ccc[nH]2)n[nH]1	169781166	RRPWMGSTVDTJHW-UHFFFAOYSA-N	294.358	2.720	0	50	CFAA	
CCOC(=O)c1c2c(Cl)ncnc2n2ccccc12	306127559	GBWRZVOGQXDAFJ-UHFFFAOYSA-N	275.695	2.713	0	50	CFAA	in-vitro
O=C(NCCF)c1ccc(-c2ccccc2F)o1	225496756	GGLMHGJEFJDRPG-UHFFFAOYSA-N	251.232	2.785	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)on1	225501477	NJAQVSJMWXPKJU-ABAIWWIYSA-N	294.301	2.569	0	50	CFAA	
C[C@@]12CN(c3ncnc(N)c3Cl)C[C@H]1[C@@H]1CC[C@H]2C1	333739886	VPTPPLKWUTYOMD-YCWTYVPXSA-N	278.787	2.585	0	50	CFAA	
Fc1ccc(N2CCN(Cc3cccnc3)CC2)cc1	13236524	ZKVRYXOPFBIESF-UHFFFAOYSA-N	271.339	2.543	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)c2cccs2)c2ccccc21	133870779	FUFLJNANXVYAJI-SNVBAGLBSA-N	273.313	2.577	0	50	CFAA	
CCC[C@H](C)NC(=O)[C@H]1CCCN(Cc2ccns2)C1	585141174	QQGOSDIVRMIIEX-STQMWFEESA-N	295.452	2.660	0	50	CFAA	
CC(C)=CCCN1CCC2(CC1)C[C@@](C)(O)CCO2	1704315476	GIIRHCKXMPFXAO-HNNXBMFYSA-N	267.413	2.739	0	50	CFAA	
C[C@]1(CNCc2cn(C3CC3)cn2)CCO[C@H]1C1CC1	865531450	WTGQDNNLVKYUDD-JKSUJKDBSA-N	275.396	2.513	0	50	CFAA	
Cc1cnn(CCN[C@H]2CCCc3ccc(O)cc32)c1	236010511	YDNHQICHUOYXNJ-INIZCTEOSA-N	271.364	2.564	0	50	CFAA	
CCN(CCN(C)C)Cc1cccc(Br)c1	19633151	AEJKWNOKYDISIB-UHFFFAOYSA-N	285.229	2.833	0	50	CFAA	
Cc1csc(SCC2CCN(C(=O)N(C)C)CC2)n1	1775989469	OJDCSGZQDXYSRS-UHFFFAOYSA-N	299.465	2.937	0	50	CFAA	
Cc1ccc(CN(C)Cc2ccccc2CC(=O)O)o1	167701010	QCHBDNDCHQGEQB-UHFFFAOYSA-N	273.332	2.847	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCCN1Cc1cc(F)c(F)cc1F	170082868	DXGBJIOFZCMYDV-OTYXRUKQSA-N	272.314	2.806	0	50	CFAA	
CC(C)(O)[C@H]1CCCN1c1ccc(C(F)(F)F)cn1	302158535	XIFYPNMBBZBBLL-SNVBAGLBSA-N	274.286	2.840	0	50	CFAA	
Cc1nc(CN(C)Cc2cscn2)c(C)s1	336705452	QMDPCINXNVUOJW-UHFFFAOYSA-N	253.396	2.848	0	50	CFAA	
Cc1csc(C(=O)N2CCc3cc(C(=O)O)ccc32)c1	379203107	LFBBCOJYFFPIQN-UHFFFAOYSA-N	287.340	2.958	0	50	CFAA	
NCc1cccc(NC(=O)N2C[C@H]3CCC[C@@H](C3)C2)c1	379849111	OFKZCQKVVYFAEA-KBPBESRZSA-N	273.380	2.799	0	50	CFAA	
FC(F)(F)Cn1cnc2nc(Cl)nc(Cl)c21	309566691	QXLVAISNZXCKGB-UHFFFAOYSA-N	271.029	2.695	0	50	CFAA	
CC(C)CCc1noc(CN2CCc3ccc(O)cc32)n1	2325804078	UMEQLOKUMYSYDV-UHFFFAOYSA-N	287.363	2.927	0	50	CFAA	
Cc1cc(Br)sc1-c1n[nH]c(=N)s1	1857800998	YWPJSKNMIOSTGH-UHFFFAOYSA-N	276.184	2.750	0	50	CFAA	
O[C@@H](COC1C2CC3CC(C2)CC1C3)CN1CCCCC1	289785	IWOXKQDSRLCHQE-SVXFNXITSA-N	293.451	2.675	0	50	CFAA	
O[C@H](COc1ccc(Cl)cc1)CN1CCCCC1	437674	ZGMJRMLXHLGNFX-ZDUSSCGKSA-N	269.772	2.566	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1)c1ccc(F)cc1	452540	PHRUJRUODVAQMX-UHFFFAOYSA-N	274.320	2.953	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc(F)cc1F)[C@H]1CCCO1	610807	NJSPXYXFHJVPAI-QPUJVOFHSA-N	270.279	2.654	0	50	CFAA	
CSc1ccccc1NC(=O)c1cnn2cccnc12	1060540	ZUWPSVCIKKFDSW-UHFFFAOYSA-N	284.344	2.704	0	50	CFAA	
CN1CCC[C@@]2(CCCN2C/C=C/c2ccccc2)C1=O	2356160312	MFDJUIDAQWNNOM-YPHWWSSASA-N	284.403	2.787	0	50	CFAA	
CCOc1ccc(NC(=O)C(=S)N2CCCCC2)cc1	4832145	YENFIKBVQBDGHX-UHFFFAOYSA-N	292.404	2.837	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CNC[C@@H](O)c1ccncc1	221888232	VTBMCCSRFGDGMH-NUEKZKHPSA-N	260.381	2.697	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)CCc1ccccc1	8722879	JDFIMBXNHKCQBO-UHFFFAOYSA-N	296.370	2.960	0	50	CFAA	
CCn1cc(CN2C[C@H](C)CN(C)c3ccccc32)cn1	225416715	XHXVHBRYZBAOOQ-CQSZACIVSA-N	284.407	2.996	0	50	CFAA	
CCC(C)(C)NC(=O)COc1cccc(N2CCCC2)c1	225825696	PQRCXAMAUJASQW-UHFFFAOYSA-N	290.407	2.970	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)Cc2nc(C)ccc2O)c1	55042183	IASDVYRIMHTAFQ-CQSZACIVSA-N	285.391	2.862	0	50	CFAA	
CN(Cc1ccccn1)C(=O)c1cc(-c2ccccc2)[nH]n1	343628297	SAWMUQOBDLMKFI-UHFFFAOYSA-N	292.342	2.744	0	50	CFAA	
CCOc1ccc(C(=O)N[C@H](C)c2c(C)n[nH]c2C)o1	20600920	HDDDXZGVZQRMMY-MRVPVSSYSA-N	277.324	2.509	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)Cc1ccccc1	248098526	NEQFMRDMLWBCHU-VNHYZAJKSA-N	281.421	2.931	0	50	CFAA	
COc1cc(N(C)Cc2csc(C(C)C)n2)ncn1	65384158	HCKBNTUXXUZMJF-UHFFFAOYSA-N	278.381	2.702	0	50	CFAA	
COCc1cc(CN[C@@H]2CCCC(C)(C)C2)n[nH]1	67935098	BAMQQDUEWBPRNB-LLVKDONJSA-N	251.374	2.615	0	50	CFAA	
C[C@@H]1CN(CCCCOc2ccccc2C=O)C[C@@H](C)O1	20652567	GSNQACBCCPLQSX-HUUCEWRRSA-N	291.391	2.767	0	50	CFAA	
COc1ccc(-c2ccc(-c3nc(C)no3)cn2)cn1	67867633	VOJMKWPQQUVPHZ-UHFFFAOYSA-N	268.276	2.511	0	50	CFAA	
CC(C)(C)OC(=O)c1ccnc(Br)c1	21984969	TZSLHTVAIZWDJA-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	
COc1nc2ccccc2cc1-c1cc(N)ccn1	65366048	VGNTVPLHFXXRHZ-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
Nc1c(F)cc(Cl)cc1C(=O)N[C@H]1CC=CCC1	280933859	KQVQJOHVHMGWPP-VIFPVBQESA-N	268.719	2.900	0	50	CFAA	
O=C(NC1CCCC1)c1ccc(Cn2ccnc2)cc1	38832521	GHRWEOYXFTUCAO-UHFFFAOYSA-N	269.348	2.604	0	50	CFAA	
CCCn1ccnc1CN(C)Cc1c(C)noc1C	215153811	YTBAYPGSOZZMBU-UHFFFAOYSA-N	262.357	2.530	0	50	CFAA	
O[C@H](CN1CCOCC1)c1ccc(-c2ccsc2)cc1	32590521	JOXLDJHWRPGVQS-MRXNPFEDSA-N	289.400	2.781	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)[C@@H]2CC2(C)C)c1C	155431202	WLSGGUBLUWZWMC-NSHDSACASA-N	260.337	2.938	0	50	CFAA	
CC(C)(C)c1nc(CCNC(=O)C2CC2)cs1	155523292	HSAKJABZXWWSCS-UHFFFAOYSA-N	252.383	2.509	0	50	CFAA	
CCc1[nH]nc(NC(=O)c2c(F)cccc2F)c1C	155801639	BYCSYQGJISMKKR-UHFFFAOYSA-N	265.263	2.811	0	50	CFAA	
CC(C)CCO[C@@H](C)C(=O)N1CCC[C@H](CCC(=O)O)C1	236747362	ZTJYVXFNTMPTRW-UONOGXRCSA-N	299.411	2.541	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)on1	334267110	NOOOWJUZCWGOCP-ABAIWWIYSA-N	294.301	2.569	0	50	CFAA	
Cc1cccc(N/C=C2\C(=O)Nc3ccccc32)n1	87711566	FYSJUPQKISWVRJ-XFXZXTDPSA-N	251.289	2.795	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@H]2COc3ccccc3C2)no1	82109299	IBFIHYVCXAVZSV-GFCCVEGCSA-N	286.331	2.532	0	50	CFAA	
C[C@@](O)(COc1ccccc1)NCc1ccccc1	87489362	TZROMNDVUPWEQN-MRXNPFEDSA-N	257.333	2.564	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(-c2n[nH]c(=N)s2)cc1	426411564	VCWCRXTUWXOISV-UHFFFAOYSA-N	271.349	2.625	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)C[C@]1(C)O	91574122	KTNRWFDCMWKHMX-RNCFNFMXSA-N	287.281	2.548	0	50	CFAA	
Cn1cc(-c2ncnc3sc4c(c23)CCCC4)cn1	426684477	MYTGHBGLAATELD-UHFFFAOYSA-N	270.361	2.971	0	50	CFAA	
Nc1cccc(C(=O)Nc2cnc3c(c2)CCCC3)c1	335060373	NZODOBAESBRAFX-UHFFFAOYSA-N	267.332	2.795	0	50	CFAA	
O=[n+]1c(-c2cccc(C(F)(F)F)c2)cn(O)c2c1CCC2	334157222	LBNJHEMRIDDQHA-UHFFFAOYSA-N	297.256	2.814	0	50	CFAA	
C[C@@H]1CN(Cc2nccs2)CC[C@@]1(O)C1CCC1	91486914	WZRQSRXNRUHVSA-RISCZKNCSA-N	266.410	2.516	0	50	CFAA	
Cc1c(-c2nc([C@@H]3CCOC3)no2)c2cc(O)ccc2n1C	96152157	MYPHTYDJVIUIIV-SNVBAGLBSA-N	299.330	2.746	0	50	CFAA	
CCCc1nc(C)c(CNc2cc(C)nc(N)n2)s1	91819417	OLHQKHWKBJFUDR-UHFFFAOYSA-N	277.397	2.697	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	238881527	ANWBTHZJZAMBJU-DDHJSBNISA-N	267.328	2.615	0	50	CFAA	
Cc1ccc(-c2nc(-c3ccncc3)nn2C)s1	91745530	JMZNISMOALFWLR-UHFFFAOYSA-N	256.334	2.914	0	50	CFAA	
Cc1occc1C(=O)N[C@H]1CCCO[C@@H]1c1ccncc1	299741606	GUINOVOZUXPSKU-LSDHHAIUSA-N	286.331	2.633	0	50	CFAA	
CCn1c(C)cc(C(=O)NC[C@@H](C)n2cc(C)cn2)c1C	534587773	IPQZUZLCYCTJMD-CYBMUJFWSA-N	288.395	2.621	0	50	CFAA	
CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCc1ccccc1)C2	261507944	OBEVUCFVGFDTEN-PHZGNYQRSA-N	288.391	2.928	0	50	CFAA	
c1ccc(CCCCN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)cc1	534675289	CJNPKWAUXLSRPG-USTZCAOPSA-N	270.420	2.692	0	50	CFAA	
CCOC(=O)C1CCN(Cc2sccc2OC)CC1	270979957	COXKRXVHHWSYKE-UHFFFAOYSA-N	283.393	2.532	0	50	CFAA	
C[C@H](NC(=O)c1cc(O)ccc1N)C1=CCCCC1	828909046	AKMRAHOUJGDMFJ-JTQLQIEISA-N	260.337	2.593	0	50	CFAA	
Cc1cncc(C(=O)N[C@@H](C)c2nc(C)sc2C)c1	584897597	JMGBQUHTLWAAJG-VIFPVBQESA-N	275.377	2.954	0	50	CFAA	
O=c1cc(CN2CC[C@@H]3CCCC[C@H]3C2)nc2ccccn12	685939497	OZEMTDMKEMZKEZ-GJZGRUSLSA-N	297.402	2.707	0	50	CFAA	
c1coc([C@@H](CNc2nnc(C3CC3)o2)N2CCCC2)c1	276258072	MNCSKCLQBTUFMG-GFCCVEGCSA-N	288.351	2.789	0	50	CFAA	
CC12CC(CN1C(=O)Nc1cccc(Cn3cccn3)c1)C2	665498394	CMTHKRYMHONZJU-UHFFFAOYSA-N	296.374	2.948	0	50	CFAA	
CC(C)N(Cc1ccco1)C(=O)[C@@H](CO)c1ccccc1	667452427	FXUMODQRCFDABX-INIZCTEOSA-N	287.359	2.793	0	50	CFAA	
CC1(C(=O)N2CC3(CCOCC3)c3ccccc32)CC1	189841092	RAEJLQVNAMZWFE-UHFFFAOYSA-N	271.360	2.882	0	50	CFAA	
CCO[C@@H]1C[C@@H](N[C@H](C)c2cncnc2C)C12CCC2	581498556	BZVWQWOZTLVPJT-BPLDGKMQSA-N	275.396	2.783	0	50	CFAA	
CC(C)Cc1ccc([C@@H](NCc2nnn(C)n2)C2CC2)cc1	193478497	HIBJZOHVRZSGOR-QGZVFWFLSA-N	299.422	2.650	0	50	CFAA	
C=Cn1cc(CN2C[C@@H](C)C[C@H]2c2cccnc2)cn1	194675840	CSYWEWOHDQMPAE-BBRMVZONSA-N	268.364	2.962	0	50	CFAA	
C[C@H](C(F)F)S(=O)(=O)N[C@@H]1CCCc2ccccc21	1615623240	JEGSAKXCAQWAEU-BXKDBHETSA-N	289.347	2.637	0	50	CFAA	
O=C(NC1(c2ncon2)CCCC1)c1cc(Cl)cs1	1857530381	FGBRSWPJAGBSJQ-UHFFFAOYSA-N	297.767	2.984	0	50	CFAA	
C[C@]1(CNc2nc3cc(F)ccc3o2)CCCO1	152532125	NVZFDLPSNAQLEB-CYBMUJFWSA-N	250.273	2.948	0	50	CFAA	
CCn1cnc(N2CCc3ccccc3C2)nc1=S	1848442610	CACMYQSKPQFRME-UHFFFAOYSA-N	272.377	2.590	0	50	CFAA	
CCO[C@@H](CC)c1nnc2n1Cc1ccccc1OC2	1772817136	IOARRUHZUIVOCG-LBPRGKRZSA-N	273.336	2.706	0	50	CFAA	
CCCOc1cc(C)ccc1S(=O)(=O)N1CCCCC1	12998484	VYZAPOATXGSGAL-UHFFFAOYSA-N	297.420	2.958	0	50	CFAA	
CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)nc1C	202551306	ZGYMSWXOVRTABO-UHFFFAOYSA-N	299.252	2.771	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H](CO)c3ccc(F)cc3)c2n1	1857670533	SPENQKAZKGEZCL-AWEZNQCLSA-N	298.321	2.618	0	50	CFAA	
O=C(c1ccoc1)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1	225528092	HCGWIDGKKMRTHW-FZMZJTMJSA-N	293.269	2.506	0	50	CFAA	
Cc1nccc(CCC(=O)N2CC3(CCC3)[C@@H]2C(C)C)n1	359183970	AYXBYWWRXUPTIT-INIZCTEOSA-N	287.407	2.755	0	50	CFAA	
C[C@H](CN(C)c1ncnc2c1oc1ccccc12)C(=O)O	263567671	XQLNXRFZZDQRQI-SECBINFHSA-N	285.303	2.533	0	50	CFAA	
Cn1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)n1	589297145	ARWSPNUPSJOLKV-UHFFFAOYSA-N	292.342	2.658	0	50	CFAA	
CCC[C@@H]1CCCC[C@H]1NC(=O)NC1CCN(C)CC1	590631089	IVCRBXUYHIZFAM-UKRRQHHQSA-N	281.444	2.739	0	50	CFAA	
CCOc1cc(N[C@@H](CC)c2ccccn2)ncn1	952877722	SZVPVQPWPICUSX-NSHDSACASA-N	258.325	2.834	0	50	CFAA	
Cc1cc(C(=O)Nc2nc(CC3CC3)ns2)ns1	952852439	VQBLWMYKLGLIKN-UHFFFAOYSA-N	280.378	2.508	0	50	CFAA	
CC(=O)Nc1cccc(CNC2CC(C3CC3)C2)c1	1875270125	WZWUBESTKNBVHY-UHFFFAOYSA-N	258.365	2.923	0	50	CFAA	
CC(C)c1ccc([C@H](CO)N[C@H]2CCn3ccnc32)cc1	1875288337	XLCDPCBGFYZREN-HOTGVXAUSA-N	285.391	2.775	0	50	CFAA	
O=C(NCCCc1cn[nH]c1)OCC1CCCCC1	1875274907	JAJZDKPZGIJENO-UHFFFAOYSA-N	265.357	2.649	0	50	CFAA	
CC1(C)C[C@H](O)CCN(C(=O)CC2CCCC2)C1	336232316	LMGUZJPBIXKPRT-CYBMUJFWSA-N	253.386	2.576	0	50	CFAA	
CSc1ccc(CN2CCC[C@@H](CO)C2)cc1	209272	NTLYPZWLTBQOIX-CYBMUJFWSA-N	251.395	2.613	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1	308472	VPDNQDVSJBCXHF-GWCFXTLKSA-N	271.357	2.683	0	50	CFAA	
COc1ccc(-c2nc3cnccc3n2C)c(OC)c1	377637	VVQYNKFYEATCEY-UHFFFAOYSA-N	269.304	2.653	0	50	CFAA	
O=C1Nc2ccccc2NC2=NC[C@@H](c3ccccc3)[C@H]12	2172352	BBPHKRQZUUTHKD-WFASDCNBSA-N	277.327	2.863	0	50	CFAA	
CC(=O)N[C@@H](C)c1nc2ccccc2n1CC(C)C	2721358	XQFMINMGIUNSJF-NSHDSACASA-N	259.353	2.889	0	50	CFAA	
c1ccc(CNCCc2ccc3c(c2)OCO3)cc1	2897880	LNUIQALPIMYUQG-UHFFFAOYSA-N	255.317	2.748	0	50	CFAA	
CC[C@@H](C(=O)Nc1nnc(COC)s1)c1ccccc1	4558855	BNBAYAGZBYHWLB-LLVKDONJSA-N	291.376	2.817	0	50	CFAA	
Cc1n[nH]c(SCC(=O)Nc2cc(Cl)ccc2C)n1	6701528	UTXMBSHDHAHUQL-UHFFFAOYSA-N	296.783	2.806	0	50	CFAA	
CCn1c(SCC(=O)OC)nnc1-c1ccccc1C	6726850	LMDCFXNUDNQRDF-UHFFFAOYSA-N	291.376	2.539	0	50	CFAA	
CCSc1nnc(NC(=O)COc2ccccc2)s1	7777510	HOWDUDRRYYVTNY-UHFFFAOYSA-N	295.389	2.668	0	50	CFAA	aggregator
CCN1C(=O)C2(OCCO2)c2c(Cl)ccc(Cl)c21	8019975	YRDPULMRHBLXKG-UHFFFAOYSA-N	288.130	2.560	0	50	CFAA	
Cc1cc(N)n(-c2cc(N[C@H](C)c3ccccc3)ncn2)n1	225458906	BTULLIRPTVPPAW-GFCCVEGCSA-N	294.362	2.726	0	50	CFAA	
CN([C@@H]1C=CCCC1)[C@H](CC(N)=O)c1ccccc1	280246320	BFOLBTPTFZXOJN-HUUCEWRRSA-N	258.365	2.644	0	50	CFAA	
CCN1CCN(CC[C@H](C)c2ccc(C)o2)CC1	22077647	FPQOGANUUOVALW-ZDUSSCGKSA-N	250.386	2.719	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2ccc(F)c(CSC)c2)C1	133630204	KBTNQBPSPJGOKA-ZDUSSCGKSA-N	296.411	2.513	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)N2[C@H]3CC[C@@H]2C[C@H](O)C3)c1	102677931	BCKRDABSDYZZQO-FVQHAEBGSA-N	287.403	2.750	0	50	CFAA	
Cc1cccc(C)c1Oc1ncccc1CN[C@@H](C)CO	67908651	VDWWWGIWEZEJFV-AWEZNQCLSA-N	286.375	2.961	0	50	CFAA	
CCc1ncc(C(=O)Nc2ccnn2[C@H](C)C(C)C)cn1	55243531	JWPHMQFWSFYACN-LLVKDONJSA-N	287.367	2.705	0	50	CFAA	
CO[C@H](C)c1nncn1-c1cccc(C(F)(F)F)c1	67894587	CGSIOQLERNTLMO-MRVPVSSYSA-N	271.242	2.994	0	50	CFAA	
CN1CCN(c2ccnc3cc(Cl)ccc23)CC1	20031309	DYRPMOPVNODEGE-UHFFFAOYSA-N	261.756	2.640	0	50	CFAA	
COc1cc(C)ccc1OCCCN1C[C@@H](C)O[C@H](C)C1	20167739	NIVHJNMGHVCROT-HUUCEWRRSA-N	293.407	2.882	0	50	CFAA	
CC/C=C(\C)CN1CC[C@H](CNC(=O)C(C)(C)C)C1	67872341	RCBDBQRKSBJTAA-WTWVRAIASA-N	266.429	2.827	0	50	CFAA	
Cc1nccn1-c1ccccc1CN[C@@H]1CCSC1	65435768	JXUPTQMEJYMRGM-CQSZACIVSA-N	273.405	2.776	0	50	CFAA	
C[C@@]1(F)CC(F)(F)[C@@](C)(c2ccccc2F)NC1=O	306145244	VVZLJDYZZRQXQL-VXGBXAGGSA-N	275.245	2.924	0	50	CFAA	
CC(C)c1n[nH]c(CN2CC[C@@]3(C2)OCc2ccccc23)n1	330337465	ZYEHEDBODYFNCN-KRWDZBQOSA-N	298.390	2.560	0	50	CFAA	
Cc1cc(Cn2ccnc2-c2ccc(C(=O)O)cc2)no1	71730302	ZWFVCCZQFPYMSH-UHFFFAOYSA-N	283.287	2.593	0	50	CFAA	
CCCNC1CCN(c2nc3ccccc3o2)CC1	38074614	JYONRLVQUSQUAK-UHFFFAOYSA-N	259.353	2.796	0	50	CFAA	
O=C(NCc1ncccc1F)[C@H]1C[C@@H]1c1ccccc1	156562256	YMUYMIKLDBCGAM-OLZOCXBDSA-N	270.307	2.641	0	50	CFAA	
Fc1cccc2c1CCC[C@H]2NCc1cncnc1	336213102	BRGKLXWYTGJQGR-OAHLLOKOSA-N	257.312	2.783	0	50	CFAA	
Oc1cccc(CN2CCCC[C@@H]2CN2CCCC2)c1	216397466	QABIYOSCUBIUGF-MRXNPFEDSA-N	274.408	2.843	0	50	CFAA	
Cc1cc(NCCNc2ncccc2C)n2nc(C)cc2n1	72478621	PAEQRWOTUDASAJ-UHFFFAOYSA-N	296.378	2.574	0	50	CFAA	
O=C(N[C@@H]1CCCCC12CCCC2)c1cc2n(n1)CCO2	291453551	LJQZVJJQCMJDJY-CYBMUJFWSA-N	289.379	2.508	0	50	CFAA	
O=C(O)c1cnc(N2CCC[C@H](c3ccccc3)C2)cn1	263402791	JOYGPYQWIMKGKT-ZDUSSCGKSA-N	283.331	2.559	0	50	CFAA	
N=c1cc(-c2cccc3c2oc2ccccc23)[nH]c(=N)[nH]1	426470597	KKJWOPKZCGGLLI-UHFFFAOYSA-N	276.299	2.868	0	50	CFAA	
Cc1c[nH]c(CN2CCc3c(Cl)cccc3C2)n1	97819498	FLRDRJNVQSGUSJ-UHFFFAOYSA-N	261.756	2.930	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CCN(CC)[C@@H]1C	95882810	KGSIZJJFTPHZGH-CJNGLKHVSA-N	261.365	2.949	0	50	CFAA	
CN(C)c1ccc(-c2n[nH]c(C3CCCC3)n2)cn1	426495895	XXFGWRCFFXMZDY-UHFFFAOYSA-N	257.341	2.590	0	50	CFAA	
CC(C)=CCC/C(C)=C/CNC(=O)c1ccn2nnnc2c1	97098976	HLPFPVYBCHVSFB-NTUHNPAUSA-N	299.378	2.547	0	50	CFAA	
CC(C)(C)OC(=O)N1CCOc2ccc(C=O)cc2C1	144482179	GPKVZIVLAMMNBD-UHFFFAOYSA-N	277.320	2.629	0	50	CFAA	
COc1ccnc(Cn2c(C)cc(C(F)(F)F)cc2=O)c1	95364479	DSYKXSIAZXRNMY-UHFFFAOYSA-N	298.264	2.627	0	50	CFAA	
CN(Cc1cccc(-n2cccn2)c1)C[C@H]1CCCCO1	92427380	VMMYSXSKVOPLCK-QGZVFWFLSA-N	285.391	2.873	0	50	CFAA	
COc1ccccc1OCCCN1CCSCC1	231530230	KNEOFSMPVGVXHE-UHFFFAOYSA-N	267.394	2.513	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)C[C@H]1c1cccnc1	182184509	JLYDMSHIGSBJGY-ZBEGNZNMSA-N	298.390	2.574	0	50	CFAA	
COc1ccc(CN2CC[C@@H]2C(=O)OC(C)(C)C)cc1	526056118	YCZVJYBBDJMWJQ-CQSZACIVSA-N	277.364	2.611	0	50	CFAA	
O=C(O)c1ccc(-c2cccc(-n3cnnc3)c2)cc1	534588165	CGWJTSCEWVZJDI-UHFFFAOYSA-N	265.272	2.633	0	50	CFAA	
CC[C@H](NC(=O)/C=C/c1ccccc1)c1ncnn1CC	534671610	ALRCWRHCXHVDIW-VNDWYCCKSA-N	284.363	2.579	0	50	CFAA	
NC(=O)c1cc(Cl)cc(OC(F)F)c1Cl	263623419	HIFITJAAFVCFFD-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
CCCc1nc(CNC(=O)CCc2ccncc2)cs1	299767360	RBCVWJBLJQAJAM-UHFFFAOYSA-N	289.404	2.740	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)Cc2cc(C)ccn2)CC1	584884091	UNEUHMZJZXTGAO-CQSZACIVSA-N	260.381	2.971	0	50	CFAA	
Cn1ccnc1CNC[C@@]1(c2ccccc2)CC1(C)C	663369128	RQMDYQPIINKGJV-QGZVFWFLSA-N	269.392	2.878	0	50	CFAA	
C[C@H](CN1CCCC1)c1ncnn1C1Cc2ccccc2C1	670469126	PCKGFFVKAQHICQ-CQSZACIVSA-N	296.418	2.817	0	50	CFAA	
COc1ccc(/C=C/CN2CCC[C@H](O)CC2)cc1	670474373	SQQHUDHQUMCAQI-OMDKTOEGSA-N	261.365	2.555	0	50	CFAA	
CC(C)CCc1nc(-c2cc(CC(C)C)nc(O)n2)n[nH]1	952971751	XWIZXNWXIQKLMU-UHFFFAOYSA-N	289.383	2.754	0	50	CFAA	
Cc1nc(C)c(COC(=O)C[C@@H](CN)CC(C)C)s1	408525586	FXMDQIVTSVMUGI-LBPRGKRZSA-N	284.425	2.814	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@@H](N)C2)C1	95876167	VFQDVULOICIHJT-RISCZKNCSA-N	254.374	2.515	0	50	CFAA	in-vitro
COc1ccc(NC(=O)[C@H]2CC23CCNCC3)cc1Cl	70251850	RPXQXABAPXDHAN-LLVKDONJSA-N	294.782	2.677	0	50	CFAA	
c1cc(CNC[C@@H]2CCc3nccn3C2)c2[nH]ccc2c1	275438616	FSXDSXBHAPIPNP-ZDUSSCGKSA-N	280.375	2.717	0	50	CFAA	
COc1ccc(C(=O)N2C[C@H]3CC[C@H](C3)C2)c(F)c1	670435513	YNYRUHWGCGPMHK-PHIMTYICSA-N	263.312	2.706	0	50	CFAA	
C/C(=C\C(=O)N1C[C@H](C)N[C@H](C)C1)c1ccc(F)cc1F	585086668	QGWYFDQXQCYLFW-AGYGCQASSA-N	294.345	2.577	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)NCCc2cnoc2)CC(C)(C)C1	585131040	JPHWFCLFHKZRDH-DGCLKSJQSA-N	264.369	2.796	0	50	CFAA	
FC(F)(F)OCCSc1nnc(-c2ccncc2)o1	194520687	FVHHKZMGVJYEDO-UHFFFAOYSA-N	291.254	2.760	0	50	CFAA	
CC(=O)Nc1cccc([C@@H](C)NCc2cnc3n2CCC3)c1	657299716	YRAUEVAMBABBQD-GFCCVEGCSA-N	298.390	2.639	0	50	CFAA	
Cc1ccc(C[C@@]2(C)CCCN2CCC(=O)O)cc1	1605265344	XFGSSTNSFUDQHR-MRXNPFEDSA-N	261.365	2.867	0	50	CFAA	
Clc1ccc(-c2noc(CN3CCCC3)n2)cc1	137850	OQPYJPSPSGERKU-UHFFFAOYSA-N	263.728	2.986	0	50	CFAA	
CCc1ncnc(N(C)Cc2nc3cccc(C)c3[nH]2)c1F	1529114099	KSLJGUAWPBJICL-UHFFFAOYSA-N	299.353	2.999	0	50	CFAA	
O=C(CC1=CCCC1)N1CCC2(CCOCC2)CC1	1857682443	KIFNTMZBALKKDJ-UHFFFAOYSA-N	263.381	2.906	0	50	CFAA	
Cc1ncoc1C(=O)N(C)Cc1cc(-c2ccccc2)no1	19536921	SPZVKVPZUAZWGD-UHFFFAOYSA-N	297.314	2.910	0	50	CFAA	
COc1nscc1[C@@H](C)Nc1ccc(NC(C)=O)cn1	1857529184	SBWFUPREVFEWMC-MRVPVSSYSA-N	292.364	2.678	0	50	CFAA	
CCCn1ccnc1-c1cc2cc(OC)ccc2[nH]c1=O	1857681334	JLDHDSPPHDCKLS-UHFFFAOYSA-N	283.331	2.810	0	50	CFAA	
CCCN1C[C@@H]2CC[C@H]1CN(Cc1ccc(C)o1)C2	248114847	SBRJUWLYOYBJNA-CABCVRRESA-N	262.397	2.894	0	50	CFAA	
CC[C@H](CO)N1CCC(c2nc3ccccc3[nH]2)CC1	929969446	AJCUPZSGYWFTDC-CYBMUJFWSA-N	273.380	2.513	0	50	CFAA	
CN(Cc1cccc2[nH]ccc12)C(=O)C(C)(F)F	952845135	UUUPRLKERYOALY-UHFFFAOYSA-N	252.264	2.782	0	50	CFAA	
Cc1c(F)ccc2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc12	1875278534	IJZNBYRHINKETM-UHFFFAOYSA-N	298.321	2.505	0	50	CFAA	
O=C(O)[C@@H]1CC[C@@H](C2CC2)N1Cc1ccc(F)cc1F	1875283105	GGNGFJIBZLROSA-KBPBESRZSA-N	281.302	2.792	0	50	CFAA	
C[C@H](ONC(=O)[C@H]1C[C@@H]2CCCC[C@H]2O1)c1ccncc1	1875308570	LNWOXJYEFFAAPY-SPWCGHHHSA-N	290.363	2.538	0	50	CFAA	
C[S@](=O)(=NC(=O)[C@H]1C[C@@H]1C(F)F)c1ccc(F)cc1	1775192619	IGPUFSSQBFHOCU-ZPEMSAPTSA-N	291.294	2.710	0	50	CFAA	
Cc1ccc(C(C)C)cc1OCCN1CCOCC1	20118082	UPCUVQSJBHFBOH-UHFFFAOYSA-N	263.381	2.829	0	50	CFAA	
CN1CCC[C@@H]1CCOc1cccc(CNC2CC2)c1	299795611	LLIHFGDVKDWWIN-MRXNPFEDSA-N	274.408	2.802	0	50	CFAA	
C=CC(=O)N[C@H]1CC[C@H](Oc2ncccc2Cl)CC1	2325893584	GQDGHWYEJLBEML-XYPYZODXSA-N	280.755	2.727	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccccc2F)C1	238236	FYPCAMHWDVEOGV-OAHLLOKOSA-N	292.398	2.906	0	50	CFAA	
CN1CCC(N2CCc3c([nH]c4ccccc34)C2)CC1	248219	JWWOVXZQVYPKNI-UHFFFAOYSA-N	269.392	2.620	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1)[C@H]1COc2ccccc2O1	295370	LHLWMKSSTDIAIV-MLGOLLRUSA-N	283.327	2.645	0	50	CFAA	
Cc1nnc2sc(Cc3ccc(Cl)cc3)nn12	385113	VJPBJGTZUWUNTF-UHFFFAOYSA-N	264.741	2.738	0	50	CFAA	
CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C1	451025	APUBYPOZFLDBJR-UHFFFAOYSA-N	279.723	2.914	0	50	CFAA	
COCCCNc1ncnc2c1cnn2-c1cccc(C)c1	2363017	MMKVSTRVKKLDMA-UHFFFAOYSA-N	297.362	2.572	0	50	CFAA	
CCN(C(=S)NC[C@H]1CCCO1)C1CCCCC1	2829737	CTSUEUGVFYCFSW-CYBMUJFWSA-N	270.442	2.695	0	50	CFAA	
Cc1noc(C)c1CN1Cc2ccccc2CCC1=O	2356169722	XKMWGXCDGXZGDB-UHFFFAOYSA-N	270.332	2.766	0	50	CFAA	
CSc1nc(N)c2c3c(sc2n1)CCCC3	2956380	NJKBQFTUKUHCGH-UHFFFAOYSA-N	251.380	2.874	0	50	CFAA	
COC(=O)c1ccccc1Sc1ccc(N)cc1N	4624142	VUWWXFIQLKGYOO-UHFFFAOYSA-N	274.345	2.789	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)NC2CCCCC2)[C@H](C(=O)O)C1	4651509	HJVULJCNZIKRHJ-ZIAGYGMSSA-N	279.380	2.883	0	50	CFAA	
C[C@H](NC1(c2cccc(F)c2)CC1)c1cncn1C	225386326	DTYUKSLRACUYJT-NSHDSACASA-N	259.328	2.899	0	50	CFAA	
Cc1cccc(OC[C@H](O)CN(C)CCc2ccccc2)c1	51404532	CVZJNEOLZPGNGH-GOSISDBHSA-N	299.414	2.909	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1	101815914	WVEUFKIBWKQDAC-KBXIAJHMSA-N	279.339	2.697	0	50	CFAA	
COc1ccc(OC)c(C(=O)Nc2cnn(C(C)C)c2)c1	66389729	LIQLZUJUAHQTHI-UHFFFAOYSA-N	289.335	2.734	0	50	CFAA	
CC[C@@H](O)c1nc(C(C)C)nn1-c1ccccc1OC	65408788	GTSMACDMWGLXFQ-GFCCVEGCSA-N	275.352	2.843	0	50	CFAA	
CN(C)CCCCN(C)Cc1cc(-c2ccccn2)no1	20994088	XDFOEKCEMHYHTR-UHFFFAOYSA-N	288.395	2.510	0	50	CFAA	
COc1ccc(CCNc2nc(C)cnc2C)cc1OC	22077506	YBHOLUNFYODLKP-UHFFFAOYSA-N	287.363	2.765	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(CCOCc2ccccc2)C1	67491379	PDMXBNCITQACAB-MRXNPFEDSA-N	288.435	2.762	0	50	CFAA	
COc1cc2c(c(OC)c1)[C@H](CCSC)CC(=O)N2	65374350	MRPOPKLGPMQBMW-SECBINFHSA-N	281.377	2.883	0	50	CFAA	
CC(C)(C)NC(=S)N1CCN(c2ccccc2F)CC1	2582288	NAIRJQHLQAJQBH-UHFFFAOYSA-N	295.427	2.621	0	50	CFAA	
CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	129083375	DNWTXNHVVFTRLX-UHFFFAOYSA-N	259.346	2.585	0	50	CFAA	
CCn1ccnc1[C@@H]1CCCCN1C(=O)C1=COCCC1	281710022	HRVZRXYMGJCMCJ-AWEZNQCLSA-N	289.379	2.651	0	50	CFAA	
Cc1ccsc1S(=O)(=O)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	72144394	XHDXHFLXETVXJJ-MPZDIEGVSA-N	297.445	2.723	0	50	CFAA	
Cc1cc(C)nc(C2CCN(C(=O)[C@@H]3CC3(C)C)CC2)n1	253427963	FXHQGAGCAZJRAF-AWEZNQCLSA-N	287.407	2.846	0	50	CFAA	
Cc1cccc(NC(=O)NCC(C)(C)N2CCCCC2)n1	124576740	YPDQVSGGNYUZEU-UHFFFAOYSA-N	290.411	2.776	0	50	CFAA	
Cn1cc(C[C@H]2CCN(Cc3cc(F)ccc3F)C2)cn1	363587165	CISNSIFMPUVEOX-GFCCVEGCSA-N	291.345	2.763	0	50	CFAA	
C[C@H](c1nc2ccccc2c(=O)[nH]1)N1Cc2ccccc2C1	155549964	HCJBJNVMOJLELU-GFCCVEGCSA-N	291.354	3.000	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2ccc(F)cc2F)n1	215330412	SEIZNVUERISCCV-UHFFFAOYSA-N	262.259	2.729	0	50	CFAA	
CC(C)C[C@H]1CCN(C(=O)c2ccc3c(c2)OCCO3)C1	174585938	DHHOZCKKEZHWGZ-CYBMUJFWSA-N	289.375	2.966	0	50	CFAA	
Cc1cn(-c2ccc(F)cc2)nc1C(=O)NC1(C)CCC1	282978163	VTYWYRDRIVKOON-UHFFFAOYSA-N	287.338	2.992	0	50	CFAA	
O=C(C1CCCCCC1)N1CCOCC2(CC2)C1	336535281	NYHDYWTUMSOVAY-UHFFFAOYSA-N	251.370	2.596	0	50	CFAA	
Clc1cnccc1N1CCN(Cc2ccco2)CC1	176753314	WVQWAIHXBPLMAG-UHFFFAOYSA-N	277.755	2.650	0	50	CFAA	
CCOC(=O)[C@@H]1CCc2nc(Br)sc2C1	96029258	SIKMIRQRUUUIKQ-ZCFIWIBFSA-N	290.182	2.574	0	50	CFAA	
Cc1ncc(C(=O)N(C)[C@@H](C)c2cccc(O)c2)c(C)n1	180605176	KIPGUXWIINKGTN-NSHDSACASA-N	285.347	2.632	0	50	CFAA	
COc1ccc(C)c(NC(=O)N(C)CC2(CO)CCC2)c1	96150109	VAKRPLLCBZXNQI-UHFFFAOYSA-N	292.379	2.630	0	50	CFAA	
C[C@@H]1CN(C)CC[C@H]1N(C)C(=O)CC1=CCCCC1	245305027	HQINMAFRBSYHGB-UKRRQHHQSA-N	264.413	2.676	0	50	CFAA	
c1cc2n(c1)CCN(Cc1cc(-c3ccncc3)no1)C2	244678969	INGCALFQLXZBNH-UHFFFAOYSA-N	280.331	2.554	0	50	CFAA	
Cc1nccn1C[C@H]1CCCN1CCC(=O)c1ccccc1	182404994	VRIKBHQGLZJQFN-QGZVFWFLSA-N	297.402	2.929	0	50	CFAA	
COc1cccc(F)c1-c1nccn1[C@H]1CCC[C@@H]1O	1940197299	GJHFAWYNAIYABS-RYUDHWBXSA-N	276.311	2.784	0	50	CFAA	
COCc1c(C(=O)O)c(=O)cc(C)n1CC1CCCCC1	299758340	OSDQONAZDZIDAI-UHFFFAOYSA-N	293.363	2.582	0	50	CFAA	
COc1ccnc(-c2nc(C(C)C)nn2-c2cccnc2)c1	824835802	VOOQPLAEMJGRRV-UHFFFAOYSA-N	295.346	2.856	0	50	CFAA	
CCn1cnnc1CN(C)C(=O)c1cccc2cc(C)oc12	584894206	OCGKWEFCHDRZRM-UHFFFAOYSA-N	298.346	2.625	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(C(C)=O)s1	670440141	RHWJPUNLEWJIRC-GDNZZTSVSA-N	293.388	2.733	0	50	CFAA	
Nc1cc(-c2ccc(Br)c(F)c2)no1	43577413	RVPSPDWETWCJMH-UHFFFAOYSA-N	257.062	2.825	0	50	CFAA	in-vitro
N=c1cc(CN2CCCC[C@H]2c2ccc(F)cn2)cc[nH]1	575603466	JQODHPYEEUQQOL-HNNXBMFYSA-N	286.354	2.755	0	50	CFAA	
CCCn1cc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cn1	189236737	PEQGBALBXJMPEA-CABCVRRESA-N	279.428	2.834	0	50	CFAA	
C[C@H]1OCCC[C@@H]1C(=O)Nc1cc(C2CCCC2)nn1C	190116908	DPWSRHUDVXXNMF-YPMHNXCESA-N	291.395	2.831	0	50	CFAA	
O=C(O)[C@H]1CCC(=O)N(Cc2ccoc2)[C@H]1c1ccccc1	584906728	QBYQDCQYPDDJAR-HOCLYGCPSA-N	299.326	2.844	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N[C@H]2CCn3cncc32)CC(C)(C)C1	585122582	CJVAGQDYXYGCNC-UPJWGTAASA-N	275.396	2.907	0	50	CFAA	
CC1=N[C@@H](C)C(=O)Nc2cc(Br)ccc21	1615058159	LICAAJWEPUJLBQ-ZETCQYMHSA-N	267.126	2.599	0	50	CFAA	
CC(C)CN(CC(C)C)CC12CC(C(=O)O)(C1)C2	1615587028	IOCDQDMWOPIZPZ-UHFFFAOYSA-N	253.386	2.855	0	50	CFAA	
CC(C)(C(=O)Nc1n[nH]c2ccc(F)cc12)C(F)F	1647589533	FATUKVHBVQVKNG-UHFFFAOYSA-N	271.242	2.932	0	50	CFAA	
CCCN(CCO)Cc1ccc(OC(F)(F)F)cc1	213789	INABGCSSLQFBQK-UHFFFAOYSA-N	277.286	2.790	0	50	CFAA	
Cc1ccc([C@H](C)CCN2CCNC(=O)C23CCCC3)o1	1506408356	RUNBNWARDPVONJ-CYBMUJFWSA-N	290.407	2.826	0	50	CFAA	
Cc1ccc(NC(=O)N2CCOCC2)cc1Cl	396415	OUIFLVPRZSGQDM-UHFFFAOYSA-N	254.717	2.513	0	50	CFAA	
C[C@H]1CN(c2nccs2)CC[C@]1(O)C1CCC1	216456404	JVEDZMZCDYCWHI-GXFFZTMASA-N	252.383	2.521	0	50	CFAA	
CCc1cc(O)ccc1-c1cc(N)nc(N2CCCC2)n1	1772811586	ZYKUYEIIFNLJKU-UHFFFAOYSA-N	284.363	2.594	0	50	CFAA	
CCCS(=O)(=O)c1ccccc1C(=O)NC(C)(C)CC	16625046	QSBHHWFJIUDNBI-UHFFFAOYSA-N	297.420	2.789	0	50	CFAA	
CCCN1CCC(N2CCN(C(C)C)[C@@H](CC)C2)CC1	19781996	QXEREMLSTNKZRI-INIZCTEOSA-N	281.488	2.665	0	50	CFAA	
Cc1nc(CN2C[C@@H](c3ccccc3C)OC[C@@H]2C)no1	110641075	MQGUSINMIOVWGN-WFASDCNBSA-N	287.363	2.648	0	50	CFAA	
N[C@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@@H]1c1ccccc1	261746740	SSNWCEZBVVDBRS-BRWVUGGUSA-N	286.419	2.956	0	50	CFAA	
N=c1nc(SCc2ccc(C(F)(F)F)o2)[nH]s1	1857533543	MEDYNKHHDARQGZ-UHFFFAOYSA-N	281.284	2.855	0	50	CFAA	
Cc1nc2c(cc1C(=O)O)CCCN2C(=O)OC(C)(C)C	1857783226	ZOCRRIZBFOKDKL-UHFFFAOYSA-N	292.335	2.776	0	50	CFAA	
Cn1cc(C(=O)Nc2ccnc(C(C)(C)C)n2)c(C2CC2)n1	952846932	GPTJIITXZYZDKP-UHFFFAOYSA-N	299.378	2.637	0	50	CFAA	
C[C@@H]1CC[C@H]2CCCC[C@H]2N1C(=O)c1ccn2ncnc2c1	1875299598	PPHWCWRYMKPIQA-UMVBOHGHSA-N	298.390	2.913	0	50	CFAA	
COc1cncc(CN(C)c2cc(C(F)(F)F)ncn2)c1	1875295201	SWNNNNDZJDXMNH-UHFFFAOYSA-N	298.268	2.535	0	50	CFAA	
c1ccc(C[N@@]2C[C@@H]2COc2ccc3ncncc3c2)cc1	1875379674	UCSWCPBOVZHLTB-IERDGZPVSA-N	291.354	2.893	0	50	CFAA	
COCCC1(CNC[C@@H]2CC(C)=NO2)CCCCC1	888095998	OZTNRFRPBUBYQW-AWEZNQCLSA-N	268.401	2.728	0	50	CFAA	
CC(C)c1cncc(NC(=O)c2nnc(C3CC3)o2)c1	888236678	BMTXORPNRBZREO-UHFFFAOYSA-N	272.308	2.718	0	50	CFAA	
CCOC(=O)c1nn(Cc2ccccc2F)c2ncccc12	38316517	KZVKXYSMYGMEPB-UHFFFAOYSA-N	299.305	2.795	0	50	CFAA	in-vitro
CCC[C@@](C)(CO)NC(=O)c1nccc2c(C)cccc12	2325769883	HVSWGUKGAPQACA-KRWDZBQOSA-N	286.375	2.824	0	50	CFAA	
Cc1cc(F)c2c(c1)N[C@H](C(=O)NCC1CC(F)(F)C1)C2	2325795668	SJOILBJSCWTVBJ-ZDUSSCGKSA-N	298.308	2.632	0	50	CFAA	
CNC(=O)Cc1cccc(NC(=O)c2ccc(C)cc2)c1	2325868940	QVBQGPROUMPTOB-UHFFFAOYSA-N	282.343	2.536	0	50	CFAA	
COc1ccccc1C(=O)NCCc1nc2ccccc2[nH]1	536952	COQCZJXXLKSKJA-UHFFFAOYSA-N	295.342	2.544	0	50	CFAA	aggregator
COc1cc(NC(=S)NC(C)(C)C)cc(OC)c1	612679	ZPOXLPNSMHPWTF-UHFFFAOYSA-N	268.382	2.789	0	50	CFAA	
CCC(=O)Oc1ccc(NC(=O)c2ccco2)cc1	1060692	MSPUYHYGERNXGU-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
Nc1ccc(Oc2ccccc2Cl)c(S(=O)(=O)O)c1	2165021	IDXUHMFALBNYBX-UHFFFAOYSA-N	299.735	2.961	0	50	CFAA	
COc1cc2c(cc1-c1cnc3[nH]c(C)nc3c1)OCO2	2356142787	HWJFIKVYOGRMQZ-UHFFFAOYSA-N	283.287	2.671	0	50	CFAA	
NCC1CN(C(c2ccccc2)c2ccccc2)C1	2506582	KISVATOISQDZJU-UHFFFAOYSA-N	252.361	2.667	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(c3nc(C)c(C)c(C)n3)C2)n1	2356166329	TWSVHGHLXFNJDZ-HNNXBMFYSA-N	285.395	2.667	0	50	CFAA	
O=C(O)c1ccccc1Nc1ccnc(N2CCCCC2)n1	3164171	PAUJDBYBTNFQJH-UHFFFAOYSA-N	298.346	2.909	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCc3ccccc32)cc1	3287254	QVARPZCIXDTVNB-UHFFFAOYSA-N	266.344	2.996	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)COc2ccccc2)c1	3608701	IRCCPMNRMVIGOR-UHFFFAOYSA-N	284.315	2.663	0	50	CFAA	
CSc1nnc(NC(=O)c2cccs2)s1	4086656	LTLQSAOHIBUPME-UHFFFAOYSA-N	257.365	2.574	0	50	CFAA	
CCN(CC)[S@@](=O)C12CC3CC(CC(C3)C1)C2	4336779	GJONQXIAWRHKKV-OJBJXQFVSA-N	255.427	2.961	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)c1c(Cl)cnn1C	6698697	FWKJSARHJQGKGV-UHFFFAOYSA-N	267.691	2.773	0	50	CFAA	
C[C@H](N1C(=O)[C@H]2CCCCCN2C1=O)C(C)(C)C	225451692	DTWGVPMVFXWRPW-WDEREUQCSA-N	252.358	2.628	0	50	CFAA	
Cc1cncnc1-c1noc(C2(c3ccccc3)CC2)n1	225597436	NYPAIGSVPQTUGI-UHFFFAOYSA-N	278.315	2.915	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)OCCCCCO)C1(C)C	225665334	UWYHFDCZHVGLRR-OLZOCXBDSA-N	254.370	2.931	0	50	CFAA	
COc1c(F)cc(CN2CCC[C@]3(CCNC3)C2)cc1F	67946685	PMYYVXDYKDMEIB-MRXNPFEDSA-N	296.361	2.549	0	50	CFAA	
Cc1[nH]cnc1CN1CCc2[nH]cnc2[C@H]1c1ccsc1	67934172	HQBIJRPOGYWDRL-OAHLLOKOSA-N	299.403	2.650	0	50	CFAA	
Cc1n[nH]c(C)c1Cc1nncn1-c1ccccc1Cl	67846658	PPCRGDAPIPCTEY-UHFFFAOYSA-N	287.754	2.851	0	50	CFAA	
O=C1CC(C(=O)N[C@@H](c2ccc(F)cc2)C2CCC2)C1	136931689	WCTISPPNIZZAQQ-OAHLLOKOSA-N	275.323	2.762	0	50	CFAA	
COc1cccc2c1OC[C@H](NCc1ccc(C)o1)C2	20406965	ZIELKUIDXCQXSB-CYBMUJFWSA-N	273.332	2.690	0	50	CFAA	
COc1ccc(OC)c(-c2nc(Cn3ccnc3)c(C)o2)c1	67983462	GJDRFEUMKJEWJX-UHFFFAOYSA-N	299.330	2.912	0	50	CFAA	
C[C@H](C1CC1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1	2383069	UFNOUKDBUJZYDE-ABAIWWIYSA-N	291.782	2.865	0	50	CFAA	biogenic,in-vitro
CCc1cc(N[C@H]2CCCc3nccnc32)n2nccc2n1	72429430	NDRUGQPMXIFLMM-ZDUSSCGKSA-N	294.362	2.571	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(N(C)CCC(C)(C)O)n2n1	72478214	AZCHDHMQSBBETE-UHFFFAOYSA-N	290.411	2.758	0	50	CFAA	
Cc1cc(N[C@H]2CCSC2)n2nc(C)c(C)c2n1	72477166	ZWQOPWIYKHSRPS-NSHDSACASA-N	262.382	2.572	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2cnn(C(C)C)c2)C1	216546449	MPHSGIBKARPHGJ-OAHLLOKOSA-N	265.401	2.855	0	50	CFAA	
Cn1ccc(C(=O)N2CCC[C@H]2c2cccc(F)c2)n1	35476362	VFLXCKJXUIFSHN-AWEZNQCLSA-N	273.311	2.537	0	50	CFAA	
CN(C)c1ccccc1-c1ccc(CN2CCOCC2)cn1	215587022	FNJWTXJGOCWKFE-UHFFFAOYSA-N	297.402	2.647	0	50	CFAA	
C[C@H]1C[C@H](N)CCN1C(=O)CCCc1ccc(F)c(F)c1	237587254	SQCBPAKVNTWMML-WCQYABFASA-N	296.361	2.626	0	50	CFAA	
COc1ccccc1-c1ccc(NCCc2c[nH]cn2)nn1	71751636	ZTZKKAWUXQXKNQ-UHFFFAOYSA-N	295.346	2.530	0	50	CFAA	
CCN(CCCN1CCOCC1)c1ccc2[nH]ccc2c1	242389215	ZVGAWQWNCFEJIW-UHFFFAOYSA-N	287.407	2.717	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)N[C@H](C)COC	426489468	BMRVLABCKZLYDA-BMGYJQCNSA-N	276.380	2.766	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)c2cc(C3CC3)on2)s1	177866712	RDGOBQQGLWJTNN-QMMMGPOBSA-N	277.349	2.808	0	50	CFAA	
CNCCN(C)C(=O)c1ccc(-c2ccccc2OC)cc1	223885006	IEYXUFAMKCHJAE-UHFFFAOYSA-N	298.386	2.654	0	50	CFAA	
O=C(NCc1cccnc1)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21	178482078	LCMWAUPQLBAPTP-IXDOHACOSA-N	293.370	2.609	0	50	CFAA	
O=Cc1cc(Br)ncc1C(F)(F)F	238578061	WIINHYJQVMNWIB-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
COc1cccc(OC2CN(c3cc(C)nc(C)c3)C2)c1	96151581	BWTKUWWGWCCDFZ-UHFFFAOYSA-N	284.359	2.975	0	50	CFAA	
CC1(C)CN(C(=O)c2cnc[nH]2)C[C@@H]1c1ccccc1	336149523	IUJPGRMFYQESSK-CYBMUJFWSA-N	269.348	2.676	0	50	CFAA	
COCc1nc([C@H]2CCOC2)nn1-c1cc(C)cc(C)c1	97776085	RBNHEEVORHHBAZ-ZDUSSCGKSA-N	287.363	2.534	0	50	CFAA	
COc1cccc(OC)c1-c1ccc2c(c1)NC(=O)CO2	96179921	LPBUEFWCRKYPOV-UHFFFAOYSA-N	285.299	2.702	0	50	CFAA	
C[C@H](CNC(=O)CCc1ncccn1)C1CCCCC1	620368590	OVQZBTYVPGNPRQ-CYBMUJFWSA-N	275.396	2.742	0	50	CFAA	
C[C@H]1CCCC[C@H]1OCCNC(=O)c1ccc(O)cc1F	181141127	WOLLZQGRJCTITR-XHDPSFHLSA-N	295.354	2.856	0	50	CFAA	
COCCn1cncc1CN(C)[C@H](C)c1cccs1	244707785	KHNODJBQSFMWAB-GFCCVEGCSA-N	279.409	2.784	0	50	CFAA	
CN(CCn1ccc2ccccc21)C[C@H]1CCCOC1	244899507	ZKVYWUVQAMVHEU-OAHLLOKOSA-N	272.392	3.000	0	50	CFAA	
Cn1ccc(NC(=O)N2CCC[C@@H]2Cc2ccccc2)n1	299596455	DUUGMULUQPROHX-CQSZACIVSA-N	284.363	2.659	0	50	CFAA	
COc1cc(Cl)c(C(C)(C)O)cc1NC(C)=O	616582605	IFQAGPFWQSWYEE-UHFFFAOYSA-N	257.717	2.534	0	50	CFAA	
Cc1nn(C[C@@H](C)NCC2(CO)CCCC2)c(C)c1Cl	534666914	MVEQZMRBNKLSFT-LLVKDONJSA-N	299.846	2.684	0	50	CFAA	
Cc1cccnc1C[C@H](C)NC(=O)c1ncoc1C1CC1	299801219	WOTDZMLPAWJTQS-NSHDSACASA-N	285.347	2.616	0	50	CFAA	
CCc1nc(C)c(C(=O)NCc2cc(CC(C)C)no2)o1	584890120	FCMWIZYRSLDKTL-UHFFFAOYSA-N	291.351	2.662	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)c2ccc(F)c(OC)c2)C1	584903831	BCMGOWVPXLBZSX-LBPRGKRZSA-N	295.354	2.723	0	50	CFAA	
CCn1ccnc(Nc2ccc(-c3ccon3)cc2)c1=O	1559287016	ZVHSWOUJEQTURF-UHFFFAOYSA-N	282.303	2.662	0	50	CFAA	
CCN1CCC[C@@H]1CN(C)Cc1ccc2nsnc2c1	244574738	CQNAXTQFYDQEJC-CYBMUJFWSA-N	290.436	2.607	0	50	CFAA	
CCCO[C@@H](C)C(=O)Nc1cc(C)ccc1NC(C)=O	952974791	PAHDYOXBDOLMCB-NSHDSACASA-N	278.352	2.707	0	50	CFAA	
C/C(=C\C(=O)N(C)C1CCNCC1)c1ccccc1Cl	269125731	CTWNJKMRJOCVHI-VAWYXSNFSA-N	292.810	2.954	0	50	CFAA	
CCC(=O)N1CC[C@H](C)C[C@@H]1CNC(=O)OC(C)(C)C	408517733	RGUWEIMZMOYSSS-NWDGAFQWSA-N	284.400	2.548	0	50	CFAA	
COc1ccc([C@H](NCC[C@@H]2CCNC2=O)C(C)C)cc1	408523300	IPCMJJSFLQBONE-GDBMZVCRSA-N	290.407	2.508	0	50	CFAA	
CCCC[S@@](=O)Cc1csc([C@H](C)OC)n1	86969282	QSXNOPXJUFSYQO-FVMDXXJSSA-N	261.412	2.899	0	50	CFAA	
CCOc1ccccc1CNC(=O)[C@H]1CCCO[C@@H]1C	189933652	VWHNSGXIFVMCRT-OCCSQVGLSA-N	277.364	2.517	0	50	CFAA	
Clc1ccc(-c2nnc3n2CCOC3)c(Cl)c1	573935374	DCRNBBXOWMGJCZ-UHFFFAOYSA-N	270.119	2.782	0	50	CFAA	
CO[C@@H](C)c1ccc(-c2c(C)nn(C)c2C(=O)O)cc1	1506412942	PYBLCSIBFJAGKM-JTQLQIEISA-N	274.320	2.801	0	50	CFAA	
CN1CC[C@H](CN(C)c2ccnc3ccccc23)C1	1506404206	SGJMYJZXEMFYQG-ZDUSSCGKSA-N	255.365	2.623	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)Cc1ccc2c(c1)OCO2	1506408548	NAGITMMQCBODLT-AWEZNQCLSA-N	287.359	2.915	0	50	CFAA	
CCCn1nccc1C=Cc1ncc(C(=O)O)s1	1857530199	FPSYLXGVQVQWLV-UHFFFAOYSA-N	263.322	2.618	0	50	CFAA	
COc1cnc(C)cc1-c1nc(C)nn1CC(F)(F)F	1857679977	CQDOTGVRQDLCNR-UHFFFAOYSA-N	286.257	2.528	0	50	CFAA	
CCc1n[nH]c(SCC(=O)c2ccc(Cl)cc2)n1	5686692	MIGFRZGGPVDJFI-UHFFFAOYSA-N	281.768	2.996	0	50	CFAA	
C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1	13907839	JTVBXQAYBIJXRP-SNVBAGLBSA-N	280.331	2.835	0	50	CFAA	in-man
COc1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1	16045874	BBBNMAKYLUMACY-UHFFFAOYSA-N	294.310	2.789	0	50	CFAA	
c1ccc(-c2ccc(CNCCN3CCOCC3)cc2)cc1	19872140	DAIAQRHMUVZMQU-UHFFFAOYSA-N	296.414	2.775	0	50	CFAA	
Cc1cccc(-c2nc(N3CCCC3)ncc2C(=O)O)c1	169751180	DTIGEXARVVALPI-UHFFFAOYSA-N	283.331	2.750	0	50	CFAA	
CCCC(CCC)C(=O)N1CC[C@H](c2cnn(C)c2)C1	124178412	YMXVWXUSZJKIEZ-AWEZNQCLSA-N	277.412	2.952	0	50	CFAA	
CO[C@@H](C(=O)Nc1nc2c(Cl)cccc2n1C)C(C)C	330968400	BVXJJBIYHHXEHW-GFCCVEGCSA-N	295.770	2.836	0	50	CFAA	
COc1ccc(/C=C/C(=O)O)cc1Cn1cc(Cl)cn1	22200802	TYGJSOQDMMLQOR-HWKANZROSA-N	292.722	2.691	0	50	CFAA	in-vitro
Cc1n[nH]c(C)c1CNC(=O)C[C@H]1CCCC[C@@H]1C	1262165449	UNEUFSPZDGWYKF-GXFFZTMASA-N	263.385	2.859	0	50	CFAA	
C[C@H]1CCCN1C(=O)c1n[nH]c(C2CC2)c1Cl	1875253495	QKEXFMXFGIWMMY-ZETCQYMHSA-N	253.733	2.565	0	50	CFAA	
Cc1nnsc1[C@@H](C)Nc1ccc(CCO)cc1	1875285562	QVUBJOUHPMHBHZ-SECBINFHSA-N	263.366	2.554	0	50	CFAA	
CN1CC[C@@]2(CCN(C(=O)c3ccc(C4CC4)s3)C2)C1	1875257304	BZQOWBLKJCFPOL-MRXNPFEDSA-N	290.432	2.793	0	50	CFAA	
CC(C)(CN1CCCC1)NCc1ccc2cc[nH]c2n1	1875292766	RWNMPROCMQAGDR-UHFFFAOYSA-N	272.396	2.527	0	50	CFAA	
O=C(c1cccc2cncn12)N1CC[C@@H](c2ccccc2)C1	1875337281	VPEVEUQABNHCCJ-OAHLLOKOSA-N	291.354	2.964	0	50	CFAA	
C=CC(=O)N[C@H](Cc1cccc(O)c1)c1ccccc1	1875375304	YJLHFFBZUCPWJP-MRXNPFEDSA-N	267.328	2.978	0	50	CFAA	
CC1CCC(N2CCN(Cc3ccncc3)CC2)CC1	19495955	IIICGYOSUCJRBF-UHFFFAOYSA-N	273.424	2.778	0	50	CFAA	
CCN(CCN(C)C)Cc1ccc(SC)cc1	19634543	LPDMLIBKIGDHHV-UHFFFAOYSA-N	252.427	2.792	0	50	CFAA	
Cc1cccc2sc(N3CC[C@@H](Cn4ccnn4)C3)nc12	894487172	PWGHYYKFRSMJSG-GFCCVEGCSA-N	299.403	2.723	0	50	CFAA	
CC[C@@H](Sc1nnc(-c2ccoc2C)o1)c1nc[nH]n1	1775991280	JTKSZUCPTWRAQR-SECBINFHSA-N	291.336	3.000	0	50	CFAA	
FC1(F)CCC(c2nc(-c3nn[nH]c3Cl)no2)CC1	1775985347	WQSFLCGNSCAXMN-UHFFFAOYSA-N	289.673	2.801	0	50	CFAA	
O=C(c1cc2ccccc2s1)N1CC[C@]2(CCNC2)C1	158255192	ZFLVJFICUFVDKR-INIZCTEOSA-N	286.400	2.727	0	50	CFAA	
C[C@@H](CN(C)c1ncc(Cl)cc1Cl)C(=O)O	261723147	LIAUTPDAKYMZQJ-LURJTMIESA-N	263.124	2.545	0	50	CFAA	
CCn1ccnc1CN[C@H]1CCCc2ccc(O)cc21	295843564	AQFYQYOGMFABGW-HNNXBMFYSA-N	271.364	2.776	0	50	CFAA	
Cc1ccc(O)cc1C(=O)NCCCOC1CCCC1	534593331	BTVDJYNNYRZUFR-UHFFFAOYSA-N	277.364	2.780	0	50	CFAA	
CN(Cc1nc2ccccc2[nH]1)C1CSCCSC1	952991307	NGURZBRRWITRAE-UHFFFAOYSA-N	293.461	2.843	0	50	CFAA	
O=C(c1cc2ccc(OC(F)F)cc2[nH]1)N1CCC1	2325807616	HHWMSALEKYZZMZ-UHFFFAOYSA-N	266.247	2.615	0	50	CFAA	
COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1	78997	LTEGRVWVVFAPFC-UHFFFAOYSA-N	285.299	2.525	0	50	CFAA	
O=S(=O)(Nc1ccc(F)c(F)c1)c1ccccc1	304290	UKFHAYWBZJDMKO-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
C[C@H](C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O	387509	CKLKGWHINGNHOK-LLVKDONJSA-N	279.295	2.554	0	50	CFAA	in-vitro
Cc1cc(C)cc(NC(=O)N2C[C@H](C)O[C@H](C)C2)c1	397169	BMHVXADVQHQZNX-BETUJISGSA-N	262.353	2.945	0	50	CFAA	
COc1ccc(C(=O)Oc2ccccc2)c(OC)c1	409407	LFSHKZGRPDJOOM-UHFFFAOYSA-N	258.273	2.923	0	50	CFAA	
Cc1cc(OCC(=O)N2CCCC2)ccc1Cl	455223	GXTBLHIYGVTDAC-UHFFFAOYSA-N	253.729	2.650	0	50	CFAA	
COc1ccc(CCC(=O)NCc2ccc(OC)cc2)cc1	476200	YZKJDYQNSSCIAB-UHFFFAOYSA-N	299.370	2.953	0	50	CFAA	
Cc1cc(C)cc(C(=O)Nc2ccccc2C(N)=O)c1	505705	BKPYZCAFIOXCGU-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
CCOc1ccccc1NC(=O)CN1CCCCCC1	812160	HZSSMCLUJOYWMX-UHFFFAOYSA-N	276.380	2.900	0	50	CFAA	
COc1ccc([C@@H]2SC=C3SC(N)=NN32)cc1	3108481	CELIETNKTMTZEP-JTQLQIEISA-N	265.363	2.518	0	50	CFAA	
Cc1c(OC(=O)C2CC2)ccc2c3c(c(=O)oc12)CCC3	4754924	KYURJZGPWAQRMW-UHFFFAOYSA-N	284.311	2.906	0	50	CFAA	
COc1cc2c(cc1NS(C)(=O)=O)oc1ccccc12	4978764	QFCMKXTZPXWWMG-UHFFFAOYSA-N	291.328	2.966	0	50	CFAA	
CCCCN(Cc1ccco1)C(=O)[C@H]1CCCO1	6670838	QXQXUJTVYVGBHN-CYBMUJFWSA-N	251.326	2.587	0	50	CFAA	
C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccccc2)C1	10542829	WNSFLYVCUYPJMP-GJZGRUSLSA-N	274.408	2.784	0	50	CFAA	
CC[C@H](C)Oc1ccc(NC(=O)CCC(=O)O)cc1	9207556	DLDPRHOJLBRDKE-JTQLQIEISA-N	265.309	2.667	0	50	CFAA	
CCCCNC(=O)[C@@H]1CC[C@H](C)N(C[C@H]2CCCCO2)C1	248089405	LFJKGOXLRFGBGR-ARFHVFGLSA-N	296.455	2.572	0	50	CFAA	
CC(C)c1cccc(OC/C=C/CN2CCNCC2)c1	22916955	ZIHUJAMRTJPAMM-ONEGZZNKSA-N	274.408	2.650	0	50	CFAA	
CC(C)(C)SCCNC(=O)Cc1cccs1	66739121	YIZBJYZMAPCXDD-UHFFFAOYSA-N	257.424	2.939	0	50	CFAA	
Cc1ccc([C@H](CNc2nccnc2N(C)C)N(C)C)cc1	302195625	OLDHVLSOJMQNFP-HNNXBMFYSA-N	299.422	2.566	0	50	CFAA	
Cc1cc(Cl)cc(C)c1OCCCN1CCNCC1	20272429	ZLSDYVJAOXJUDX-UHFFFAOYSA-N	282.815	2.631	0	50	CFAA	
c1cncc(-c2n[nH]c(CCc3cccs3)n2)c1	65405759	ZVYAAWOPCZGIJE-UHFFFAOYSA-N	256.334	2.713	0	50	CFAA	
CCc1nc(C)c(C(=O)NCCc2nc(C)c(C)s2)o1	67741978	RZPNLRGGHYRZLH-UHFFFAOYSA-N	293.392	2.591	0	50	CFAA	
CCC[C@]1(C)CCCN(C(=O)c2c[nH]c(C(=O)OC)c2)C1	253416599	XOESZIMPUZUYDN-MRXNPFEDSA-N	292.379	2.844	0	50	CFAA	
COC[C@@H](NC(=O)N1c2ccccc2C[C@@H]1C)C1CC1	119998285	SAVXOFVJISKUTB-SMDDNHRTSA-N	274.364	2.572	0	50	CFAA	
Cc1cc(NC(=O)NCCCc2ccccc2F)no1	280584539	SJJZYCAQYMFEDP-UHFFFAOYSA-N	277.299	2.876	0	50	CFAA	
CNC(=S)Nc1ccc(OC(F)(F)Cl)cc1	92099	QTTUEFIVEZGTAW-UHFFFAOYSA-N	266.700	2.771	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1cn(CC)nc1C	215937277	JQOHPGVAJCHJRW-OAHLLOKOSA-N	286.379	2.830	0	50	CFAA	
CS(=O)(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21	72117725	RSZMRGJWSKQIRZ-ZDUSSCGKSA-N	295.404	2.762	0	50	CFAA	
CC[C@@H](NC(=O)c1sc(CC2CC2)nc1C)C(C)(C)O	358647413	HIWGPWMAISKZDJ-LLVKDONJSA-N	296.436	2.683	0	50	CFAA	
O=C(NC[C@H]1CCCCO1)c1sccc1Cl	215311527	CPEYYTPEBXMRDN-MRVPVSSYSA-N	259.758	2.700	0	50	CFAA	
O=C(O)CN1CCC[C@@H](CCc2ccccc2F)C1	71752665	XVLOLEGORAPNCR-LBPRGKRZSA-N	265.328	2.555	0	50	CFAA	
Cc1nc2c(c(-c3ccc(C(N)=O)c(Cl)c3)n1)CCC2	216296291	QXSFEEDJZNAUTB-UHFFFAOYSA-N	287.750	2.693	0	50	CFAA	
O=C1N[C@@H](c2ccccc2)O[C@H]1C(Cl)(Cl)Cl	71771146	PDYMIJXOWSDEJC-VXNVDRBHSA-N	280.538	2.570	0	50	CFAA	
C[C@H](C(=O)O)[C@@H](C)NC(=O)CC12CC3CC(CC(C3)C1)C2	132544573	ICNKZHAFGQARFA-ANBUCNSHSA-N	293.407	2.818	0	50	CFAA	
CCOCC(=O)N[C@@H](CC(C)(C)C)c1cccnc1	223665584	UTSXLSOWPORMBT-ZDUSSCGKSA-N	264.369	2.712	0	50	CFAA	
O=C(O)C1C[C@@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1	44137870	GGRXHCDVNPOPQW-AGUYFDCRSA-N	289.331	2.651	0	50	CFAA	
COCCOC[C@@H]1CCN(c2ccc3ccccc3n2)C1	266185285	AKQULCUPQIVMPY-CQSZACIVSA-N	286.375	2.724	0	50	CFAA	
Cc1ccc(CCNC(=O)CC[C@@H]2CCCCN2C)cc1	95371604	WVAYSVZCTSOUFG-KRWDZBQOSA-N	288.435	2.918	0	50	CFAA	
Cc1cc(NC2CCOCC2)nc(-c2ccccc2O)n1	91808864	UPMILFPYHWHESM-UHFFFAOYSA-N	285.347	2.749	0	50	CFAA	
O=C(NCC[C@@H]1CC1(F)F)N[C@@H]1C[C@]1(F)c1ccccc1	621464661	FLOWRCHGGDIHPP-BZPMIXESSA-N	298.308	2.968	0	50	CFAA	
O=C(Nc1ccon1)NC1(c2ccccc2)CCC1	183528409	QCBAUSZYVGFFOW-UHFFFAOYSA-N	257.293	2.876	0	50	CFAA	
Cc1ccccc1CN(CCO)C(=O)NC1(C(C)C)CC1	534592210	JNFAETQDKKEFKT-UHFFFAOYSA-N	290.407	2.688	0	50	CFAA	
Cc1cnc([C@@H](C)NC2CC(C)(C)NC(C)(C)C2)[nH]1	534633598	WLKLOZOIRZIVOA-LLVKDONJSA-N	264.417	2.678	0	50	CFAA	
CCn1nccc1CN1CCC[C@@]1(C)C(=O)OC(C)(C)C	585136175	UTMOBPKRTHLEJL-INIZCTEOSA-N	293.411	2.599	0	50	CFAA	
Cc1cccc(N2CCC(N[C@@H]3CCCN(C)C3)CC2)c1	584896001	HZQGHFNMCCVSRX-QGZVFWFLSA-N	287.451	2.648	0	50	CFAA	
C[C@@H]1CCc2c(sc3nc(-c4cn[nH]c4)nc(O)c23)C1	585137293	QSSQSEXXZXMTHS-SSDOTTSWSA-N	286.360	2.912	0	50	CFAA	
O=C(O)CN1CCC[C@H](c2ccc(Cl)cc2)C1	670436565	SNUZVFZMUHKVQO-NSHDSACASA-N	253.729	2.604	0	50	CFAA	
CC(C)C(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[C@@H](C)C2)C1	685944892	IJMVIPRBBSNNLW-QLFBSQMISA-N	294.439	2.576	0	50	CFAA	
COc1ccc(NC(=O)N(C)[C@@H](CO)C(C)(C)C)cc1	170681424	SRRSNJCVEVRYNY-ZDUSSCGKSA-N	280.368	2.566	0	50	CFAA	
O=C(OCCC1CC1)c1cccc(N2CCCNC2=O)c1	170652332	CBCLTDUIRVGDNO-UHFFFAOYSA-N	288.347	2.563	0	50	CFAA	
O=C(Cn1ccnc1)Nc1ccccc1N1C[C@H]2CC[C@H]1C2	279309842	FBKXKGZEYIDABL-KBPBESRZSA-N	296.374	2.511	0	50	CFAA	
Cc1cc(=O)c(OCc2ccn(C3CCCC3)n2)co1	279830940	FEJVENFDHVVGQN-UHFFFAOYSA-N	274.320	2.839	0	50	CFAA	
O=C(N[C@H]1CC[C@@H](c2cccc(F)c2)C1)c1cn[nH]c1	279900843	FOIBWQDWXBMTDM-RISCZKNCSA-N	273.311	2.615	0	50	CFAA	
O[C@H](CN1CCN(c2cccs2)CC1)C1CCCCC1	191352195	RMPVDZACPHZULK-OAHLLOKOSA-N	294.464	2.811	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)C1CCN(C2CC2)CC1	192822323	XNBJTKDIHRXNKK-UHFFFAOYSA-N	289.379	2.673	0	50	CFAA	
Cc1nnsc1C(=O)N1CCC[C@H]2CCCC[C@H]21	192987021	FHWSLDNYIBMGET-GHMZBOCLSA-N	265.382	2.641	0	50	CFAA	
C1CCN2C[C@H](c3noc([C@H]4CC45CCC5)n3)OC[C@@H]2C1	680804733	JBOCOOHBIJWING-YNEHKIRRSA-N	289.379	2.653	0	50	CFAA	
C[C@H](NCc1ccnn1C1CCCC1)c1cn[nH]c1	562654489	SDOBPUBBOSOAFU-NSHDSACASA-N	259.357	2.572	0	50	CFAA	
Cc1cc(CN(C)[C@@H](C(=O)O)c2ccccc2C)no1	563278464	KNLRMVPOLIWFIO-CQSZACIVSA-N	274.320	2.549	0	50	CFAA	
Cc1ccnc(NC(=O)c2ccc(C)c(Cl)c2)n1	194673276	ULSZWMNOYQCXQX-UHFFFAOYSA-N	261.712	2.999	0	50	CFAA	
CCCOc1ccc(CNC(=O)CC[C@@H]2CCO2)c(C)c1	1615558134	NOULHMQBRUWKLR-OAHLLOKOSA-N	291.391	2.969	0	50	CFAA	
O=C(O)c1ccc2ccc(Br)c(F)c2n1	689365980	UWYPYZSEBSCFFX-UHFFFAOYSA-N	270.057	2.835	0	50	CFAA	
Fc1cccc(CN2CCN(Cc3ccncc3)CC2)c1	19361545	LWQMOTRLXXBFRE-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
COc1cccc(CN[C@@H](C)[C@H](O)c2ccccc2)c1	19871899	MHEHZSWZFJUYMH-GUYCJALGSA-N	271.360	2.907	0	50	CFAA	
CCc1ncnc(N2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)c1F	253394913	BGVPRUUMMWNMLB-BNOWGMLFSA-N	293.386	2.698	0	50	CFAA	
O=C(N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	155961	WPOFMMJJCPZPAO-MRXNPFEDSA-N	285.343	2.516	0	50	CFAA	biogenic,in-vitro
O=C(CCc1ncc[nH]1)N1CC(c2ccc(Cl)cc2)C1	412393638	DMSHRIAHUFLBLV-UHFFFAOYSA-N	289.766	2.622	0	50	CFAA	
CN(CC(F)(F)F)C(=O)Nc1ccc(C(C)(C)C)nn1	225525064	XYRNFKMHNQNWHP-UHFFFAOYSA-N	290.289	2.800	0	50	CFAA	
CCc1cc(C(=O)N2CC[C@@H](c3ccccc3)C2)[nH]n1	123287299	MPDVCGFZBPGVQE-CYBMUJFWSA-N	269.348	2.602	0	50	CFAA	
O=C(O)Cc1c(Br)cccc1Br	22008151	CMKYVLDNDMKQSH-UHFFFAOYSA-N	293.942	2.839	0	50	CFAA	in-vitro
CC(C)=C1CC[C@@H](C)C[C@@H]1N[C@H]1CCc2ncnn2C1	863984699	ZSPPFMUTXAQTBF-IPYPFGDCSA-N	274.412	2.708	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12)C1(OCc2ccccc2)CC1	1875392212	MLZNNTBKBSCUFH-JSRQGNBESA-N	297.398	2.897	0	50	CFAA	
Cc1ncsc1CN[C@@H](C)c1cnc(Cl)n1C	888098134	BDVBYOVGOAISQK-ZETCQYMHSA-N	270.789	2.689	0	50	CFAA	
C[C@@H]1CCC[C@H](c2nc(-c3nn[nH]c3Cl)no2)C1	1775985310	NNAGPUYTJAWYGI-RQJHMYQMSA-N	267.720	2.802	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@H]2O)co1	253363099	ILBZJNZLLKFFJJ-RBSFLKMASA-N	277.364	2.744	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]2CC(=O)O)cc(C)c1F	262879756	GXTJPWDZKXJGAK-LBPRGKRZSA-N	279.311	2.522	0	50	CFAA	
OC[C@@H](CC(F)(F)F)Nc1ccc(Br)cn1	309566790	LEKUWIJIGTZWDN-SSDOTTSWSA-N	299.090	2.569	0	50	CFAA	
COCc1ccc(CN[C@H](C)[C@@H]2CCCOC2)cc1	339086807	YWQGCLVEEJHZFW-CZUORRHYSA-N	263.381	2.738	0	50	CFAA	
Cc1ccc([C@@H](C)NC2CSCCSC2)cn1	584887046	SYSJOANGMVBMRV-LLVKDONJSA-N	268.451	2.889	0	50	CFAA	
Cc1cc(C)c(CNC(=O)c2ccc(Cl)c(O)c2)cn1	1418006216	FMDPGNKTIUDOHI-UHFFFAOYSA-N	290.750	2.987	0	50	CFAA	
Cc1nnc(N(Cc2ccccn2)CC(C)C)nc1C	895860228	QTCDNAYVCJGUNM-UHFFFAOYSA-N	271.368	2.546	0	50	CFAA	
Cc1nc(NC[C@@H](C)CCO)c2c(C)csc2n1	125929130	UUGBVENUTGJSJT-QMMMGPOBSA-N	265.382	2.739	0	50	CFAA	
O=C(O)[C@H]1CS[C@H](c2c(Cl)cccc2Cl)N1	174289	NSMGNWGVBQYUAB-VXNVDRBHSA-N	278.160	2.782	0	50	CFAA	
O=S(=O)(c1ccccc1)c1ccc(-n2ccnc2)cc1	198316	TXALHGZUHPQDMP-UHFFFAOYSA-N	284.340	2.705	0	50	CFAA	
CCN(c1ccccc1)S(=O)(=O)c1cccs1	249517	NOTAUCRMUTYVCF-UHFFFAOYSA-N	267.375	2.963	0	50	CFAA	
O=C(Cn1c2ccccc2n2ncnc12)c1ccccc1	352237	RRQNVANZHIEEQT-UHFFFAOYSA-N	276.299	2.567	0	50	CFAA	
Cc1c(Cc2[nH]c(C(=O)O)c(C)c2C)[nH]c(C(=O)O)c1C	393169	LKOCQNUXEBDQNU-UHFFFAOYSA-N	290.319	2.564	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1cccc(F)c1	439179	PGDNUNPWXARWPU-UHFFFAOYSA-N	265.309	2.768	0	50	CFAA	
COc1ccc(NC(=S)NC(=O)CC(C)C)c(OC)c1	455901	IUYNJYDRSBABKR-UHFFFAOYSA-N	296.392	2.563	0	50	CFAA	
COc1ccc(Cn2c(=O)oc3ccccc32)cc1	467740	URITVUGQIZJUPI-UHFFFAOYSA-N	255.273	2.651	0	50	CFAA	
C[C@@H](O)c1cccc2cc([C@H](O)CNC(C)(C)C)oc12	2530696	GTYMTYBCXVOBBB-ZWNOBZJWSA-N	277.364	2.908	0	50	CFAA	in-vitro
O=C(OCCOc1ccccc1)c1ccc(O)cc1	2566192	GGPOVLCFVFOVDF-UHFFFAOYSA-N	258.273	2.628	0	50	CFAA	
COc1ccccc1[C@@H]1NCC[C@@]2(O)CCCC[C@@H]12	4064049	DWFHSNCUMBKUCN-BPUTZDHNSA-N	261.365	2.651	0	50	CFAA	biogenic,in-vitro
CSc1ccccc1C(=O)NCc1ccccn1	4758868	QXILWOANQBHIRC-UHFFFAOYSA-N	258.346	2.734	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1ccc(CC(=O)O)cc1	4841638	VORNHAZNBPVLDG-UHFFFAOYSA-N	299.326	2.640	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1OC	4949668	IWVGVUFXHMKTRI-COXVUDFISA-N	291.391	2.660	0	50	CFAA	
CCN1CCN(C(=O)Nc2cc(Cl)ccc2C)CC1	6698290	DNVWXRUATLSVGW-UHFFFAOYSA-N	281.787	2.818	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2cccs2)c(C)c1	6725797	XDWJFYHQYYDVCT-UHFFFAOYSA-N	281.402	2.843	0	50	CFAA	
CN(C)C(=O)c1ccc(NC(=O)Cc2cccs2)cc1	7595459	DFIXWAHDKOJBBT-UHFFFAOYSA-N	288.372	2.631	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccccc2)CCN1C(=O)[C@@H]1CCOC1	342277072	AATHPWDQPIVYCH-VNQPRFMTSA-N	273.376	2.818	0	50	CFAA	
CCN1CCC[C@@H](CNC(=O)C(C)(C)c2ccccc2)C1	58275662	NEQUDIWDUYHBBD-HNNXBMFYSA-N	288.435	2.812	0	50	CFAA	
O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1Cc1ccccc1	100771496	OUGCHYRTQPEQEX-CHWSQXEVSA-N	275.735	2.704	0	50	CFAA	
CSCCNC(=O)c1ccc2cccc(Cl)c2n1	20783728	UOVJGLKTSUYCGN-UHFFFAOYSA-N	280.780	2.981	0	50	CFAA	
Cc1cc(C)nc(N[C@H](CO)Cc2ccc(Cl)cc2)n1	65372033	RDOLQOUKVYMRCJ-AWEZNQCLSA-N	291.782	2.762	0	50	CFAA	
Cc1nc(CNC(=O)c2ccc(OC(F)F)cc2)cs1	20233160	XXNRASYBHXDDNQ-UHFFFAOYSA-N	298.314	2.983	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)NC[C@H]2CCCO2)cc1	479504	BNUSEKRZRJGOSR-CHWSQXEVSA-N	279.405	2.771	0	50	CFAA	
c1cc2c(cc1OCc1noc3c1CCCC3)OCO2	123182940	TYJAXXIOGYQIFY-UHFFFAOYSA-N	273.288	2.861	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)CSc1ccncc1	215424447	FCWSXPQQJQLSRR-LBPRGKRZSA-N	287.388	2.788	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc3ccccc3c2)CC1=O	219927946	ZEPDGXQLXLBYFJ-HNNXBMFYSA-N	283.371	2.877	0	50	CFAA	
CCS[C@H]1CCC[C@H]1NCCCn1ccnc1	233842562	ATQCPKJYYGGPLX-OLZOCXBDSA-N	253.415	2.537	0	50	CFAA	
CCN(C(=O)c1ccnn1C(C)C)c1cccnc1C	331263780	ODGNXFCRTCRYHT-UHFFFAOYSA-N	272.352	2.834	0	50	CFAA	
CC1CN(C(=O)CCc2ccc3ccccc3c2O)C1	335578066	WZJPUGMZBANPKG-UHFFFAOYSA-N	269.344	2.956	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1CCc1cccs1	71735840	MUMCGBRNJNUMMK-UHFFFAOYSA-N	258.350	2.886	0	50	CFAA	
CCNS(=O)(=O)c1ccc(Cl)c2ccccc12	11614151	VFRCNIWWLLXVGS-UHFFFAOYSA-N	269.753	2.791	0	50	CFAA	
O=C(c1ccc(Cn2ccnc2)o1)N1C[C@H]2CC=CC[C@H]2C1	71761144	CJLWYEOIRAOIIM-OKILXGFUSA-N	297.358	2.563	0	50	CFAA	
CN(C(=O)Cc1ccc(Cl)cc1F)[C@@H]1CCCC[C@H]1O	72116142	VPHQXTHFSMJJRJ-ZIAGYGMSSA-N	299.773	2.784	0	50	CFAA	
Cc1nc2c(s1)CCC[C@H]2NC(=O)c1c(C)noc1C	219740895	VWKGOUYBFMPLMV-SNVBAGLBSA-N	291.376	2.864	0	50	CFAA	
CCCS(=O)(=O)N1CCC[C@@H]1c1ccc(F)cc1	36621220	NYWUYVSNXOGQLY-CYBMUJFWSA-N	271.357	2.702	0	50	CFAA	
O=C(c1conc1C1CC1)N1CC[C@H](Oc2ccccc2)C1	377936734	FPZMTMNENORTEH-AWEZNQCLSA-N	298.342	2.846	0	50	CFAA	
Cc1cnc(CNC(=O)c2c(C)c3ccccc3n2C)cn1	216341839	KPJHLFMRNDLDDR-UHFFFAOYSA-N	294.358	2.515	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CC4(CC4)C3)n[nH]2)c(C)c1	334874331	WZHVIDSVLYTFSC-UHFFFAOYSA-N	281.359	2.930	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)n2cnc3c(C)cccc3c2=O)n1	42453689	QIIWFUFGCYNCHS-AWEZNQCLSA-N	296.374	2.779	0	50	CFAA	
COc1cc(C(=O)O)cc(C(=O)N(CC(C)C)C2CC2)c1	426691199	NUCWWVVRNHNTJT-UHFFFAOYSA-N	291.347	2.654	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2cccc(Cl)c2)C[C@]1(C)O	91892916	IDRKFDKAWADTLI-ABAIWWIYSA-N	281.783	2.502	0	50	CFAA	
CN(Cc1nc2ccccc2n1C)C1CCSCC1	93363930	RYKPYTYULLBMIW-UHFFFAOYSA-N	275.421	2.901	0	50	CFAA	
CC1(C)[C@H](NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)[C@@H]2CCO[C@H]21	247193171	MMWLFCQGGQQWAX-OBPPPDSMSA-N	277.408	2.742	0	50	CFAA	
Oc1cc(OC(F)F)c(Br)cc1F	263623741	KICNMEPIZCOPGY-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(C)c2c1	299796591	RJBRWSRNDKBJRX-UHFFFAOYSA-N	285.347	2.548	0	50	CFAA	
CC[C@@H](NC(=O)CCN1CCCCC1)c1ccc(C)cn1	299794987	KSWVEJWBWZFESP-OAHLLOKOSA-N	289.423	2.833	0	50	CFAA	
CCOc1ccc(CN2CCC[C@H](c3ncc[nH]3)C2)cn1	670443396	SRKIIWXAYUQUBV-AWEZNQCLSA-N	286.379	2.583	0	50	CFAA	
c1ccc([C@H]2CN(C3CSCCSC3)CCO2)cc1	670440197	CRIBMMAOGVGZNC-OAHLLOKOSA-N	295.473	2.909	0	50	CFAA	
CN(C)[C@H]1CCC[C@@H]1NC(=O)CCCCc1ccccc1	1565514337	GBCCLYIPCDSRAJ-IRXDYDNUSA-N	288.435	2.998	0	50	CFAA	
COc1nc(C)cc(N2CCC[C@@H](c3cccnc3)C2)n1	630061016	VWVNXBFEOGXMFM-CQSZACIVSA-N	284.363	2.573	0	50	CFAA	
CC(C)(O)CCNCc1c(F)cccc1N1CCCC1	170084451	LKOCJDQOUHWNFT-UHFFFAOYSA-N	280.387	2.677	0	50	CFAA	
CCc1nn(C)cc1NC(=O)[C@@H]1CCc2ccc(OC)cc21	278239531	ZCKIGHKWTWGVOW-CYBMUJFWSA-N	299.374	2.660	0	50	CFAA	
Cc1cnccc1OC1CCN(C(=O)C2CCCC2)CC1	278396016	QQRNBOQXUDBYIQ-UHFFFAOYSA-N	288.391	2.950	0	50	CFAA	
CCc1cc(N2C[C@@H](C)OC[C@@H]2C)nc(-c2ccccn2)n1	170623494	RCVBLSYWVXONQD-QWHCGFSZSA-N	298.390	2.715	0	50	CFAA	
CC1=C(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)CCCO1	189059542	TVPZLZLDFPCEIX-OCCSQVGLSA-N	281.396	2.638	0	50	CFAA	
c1cnc(-c2ccnc(N[C@@H]3CCC[C@H]4C[C@@H]43)n2)cn1	645382281	GSYFVOKVCFFZFO-SDDRHHMPSA-N	267.336	2.534	0	50	CFAA	
COc1cc(SC)ccc1NC(=O)Cc1cc(C)on1	193244340	GUHUQASALFFNAY-UHFFFAOYSA-N	292.360	2.895	0	50	CFAA	
O=C(CCC1CCC1)NCc1cccc(C(=O)O)c1	195550745	OICXIYXQVGWMPO-UHFFFAOYSA-N	261.321	2.581	0	50	CFAA	
CC[C@@H](CCNC(=O)OC(C)(C)C)N[C@H](C)CCOC	1614652177	YRVYOXTYKAEIAV-OLZOCXBDSA-N	288.432	2.694	0	50	CFAA	
Cn1cc(C(=O)N2CC(c3ccccn3)C2)c2ccccc21	1641997400	JNJVCUUZBGUVPC-UHFFFAOYSA-N	291.354	2.813	0	50	CFAA	
CCCc1nc(C)cc(NCC2(COC)CCC2)n1	1506416138	IFZGKRILHPTGTP-UHFFFAOYSA-N	263.385	2.966	0	50	CFAA	
CC(=O)c1ccc(C(=O)N2CC(c3ccncc3)C2)s1	1857687175	PQFPOEJNBMUECA-UHFFFAOYSA-N	286.356	2.585	0	50	CFAA	
CN(C)Cc1c[nH]c2ccc(Br)cc12	57218	FSERHDPEOFYMMK-UHFFFAOYSA-N	253.143	2.992	0	50	CFAA	in-vitro
CC[C@H]1CCCN(C(=O)[C@@H](C)c2c(C)n[nH]c2C)C1	131142051	PLWQPVSGIWGKQM-GWCFXTLKSA-N	263.385	2.779	0	50	CFAA	
CCOC(=O)[C@H](C(=O)Nc1ccc(C)cc1)C(F)(F)F	16511966	FUPJGTMWQJPJGY-JTQLQIEISA-N	289.253	2.675	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1F	6730937	CDZFKNJMKWAVHX-NEPJUHHUSA-N	277.295	2.740	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2cc(C)cc(C)c2)c1C	16607542	XJXODLXRALSKQY-UHFFFAOYSA-N	286.379	2.722	0	50	CFAA	
CC(C)N1CCN(Cc2ccccc2Cl)CC1	19788201	JAQDXFRWINKLSE-UHFFFAOYSA-N	252.789	2.866	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1	237487022	HQVQJLBWVFCUFF-WMLDXEAASA-N	296.414	2.968	0	50	CFAA	
CCn1cc(-c2nn(-c3ccccc3)cc2C(=O)O)c(C)n1	12394144	ONNRBDLWGMHYSM-UHFFFAOYSA-N	296.330	2.762	0	50	CFAA	in-vitro
O=C(c1ccc2nsnc2c1)N1CCC[C@H]1C1CC1	378473723	LFCYDRQMAALFIS-ZDUSSCGKSA-N	273.361	2.706	0	50	CFAA	
Cc1ccc(NC(=O)Nc2ccc(C3(O)COC3)cc2)cc1	808481685	BJJVVTDDMUPOTF-UHFFFAOYSA-N	298.342	2.857	0	50	CFAA	
CCOC(=O)c1c(C(F)F)nc2ccc(F)cn12	1857781933	NVTGCTVRSXUTQA-UHFFFAOYSA-N	258.199	2.588	0	50	CFAA	
FC(F)(F)c1cnccc1N1CC[C@H](c2ncccn2)C1	952995041	BFUDXFXYKJWHJJ-JTQLQIEISA-N	294.280	2.884	0	50	CFAA	
C[C@@H](N)/C=C/C(=O)N1CCc2oc(-c3ccccc3)cc2C1	1875338406	WUMNFGGPCZJHDV-SBDDDAINSA-N	296.370	2.735	0	50	CFAA	
O=C(Nc1cccc(Cn2ccnc2)c1)N1C[C@H]2CC[C@@H]1C2	1875308268	XHIBLQYNLIUNQU-GOEBONIOSA-N	296.374	2.948	0	50	CFAA	
O=C(OCc1ccnc(O)c1)c1cncc2ccccc12	1875308163	SGZFQAHDKFVUEF-UHFFFAOYSA-N	280.283	2.692	0	50	CFAA	
Cn1cncc1CN[C@H]1CCSc2c(F)cccc21	237944714	ODVJWGSSCWDPNK-ZDUSSCGKSA-N	277.368	2.886	0	50	CFAA	
COc1cc([C@H](C)NC[C@H]2CCC[C@H]2O)ccc1F	251792857	WLUQUQJDNNPQAT-ZKYQVNSYSA-N	267.344	2.646	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CCC[C@@]3(CCNC3)C2)c1	257645134	BWYLGQMJTISPND-KRWDZBQOSA-N	272.392	2.519	0	50	CFAA	
Cc1c([C@H](C)NC(=O)c2ccc(Cl)cc2O)cnn1C	193132881	ADUZXUZHUBQWPN-QMMMGPOBSA-N	293.754	2.579	0	50	CFAA	
C[C@@H](CC(=O)N1CCCC2(CC1)CC2)N1CCCCC1=O	2325758923	AIQHXDRELMTURC-AWEZNQCLSA-N	292.423	2.570	0	50	CFAA	
O=C(NCC1CC(C(=O)O)C1)c1cccc2ccccc12	2325771410	NQYPCZSNRPVBDS-UHFFFAOYSA-N	283.327	2.680	0	50	CFAA	
CC(C)(CCn1cnc2cccnc2c1=O)C(F)(F)F	2325772358	GPBJSXVILOLLAA-UHFFFAOYSA-N	285.269	2.770	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Br)cc2)C[C@@H](C)O1	29630	CXDKMPZHGSWYOF-NXEZZACHSA-N	298.180	2.699	0	50	CFAA	
COC[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1	31027	APTNKNYRNZUWJS-SSDOTTSWSA-N	262.136	2.758	0	50	CFAA	
O=C1O[C@@H](CC(=O)c2ccccc2)C(Cl)=C1Cl	173019	PLGTYAKXILKSKJ-VIFPVBQESA-N	271.099	2.874	0	50	CFAA	
OC[C@H]1CCCN1Cc1c(Cl)cccc1Cl	214149	AJRXPNFRMJAWHV-SECBINFHSA-N	260.164	2.950	0	50	CFAA	
Oc1cccc(Br)c1Br	2002059	FNAKEOXYWBWIRT-UHFFFAOYSA-N	251.905	2.917	0	50	CFAA	in-vitro
CCOCCn1ncnc1-c1cccc2ncsc12	2356146009	NOEMJANYEKDJNO-UHFFFAOYSA-N	274.349	2.591	0	50	CFAA	
CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)O)CC1=O	3326665	AORNSVSZZRQDEM-QWRGUYRKSA-N	261.321	2.638	0	50	CFAA	
CCC(=O)NCc1ccc(-c2nc3ncccc3o2)cc1	4414532	ATEZJNHKQATBDZ-UHFFFAOYSA-N	281.315	2.916	0	50	CFAA	
O=C(NCc1nc(-c2ccccc2)no1)C1CCCCC1	4502238	QQUACTIJPRHENB-UHFFFAOYSA-N	285.347	2.933	0	50	CFAA	
Cc1cc(C)nc(Nc2noc(-c3ccccc3)n2)n1	4502290	WSADZDXEALWNTI-UHFFFAOYSA-N	267.292	2.887	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)c1ncn(-c2ccccc2)n1	4839491	XVZIOHSPNNBMSM-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
OCCNCc1ccc(-c2cccc(Cl)c2)o1	4942888	BPAVNXAETUKIHZ-UHFFFAOYSA-N	251.713	2.682	0	50	CFAA	
CN(C)C[C@@H]1CCCC[C@]1(O)c1cccc(Cl)n1	6169226	ZPJVABJQJKDWFQ-SMDDNHRTSA-N	268.788	2.674	0	50	CFAA	
O=C(NC1CCCCC1)c1cc2cc(O)ccc2oc1=O	6704594	KLZHITAHFYFHAR-UHFFFAOYSA-N	287.315	2.561	0	50	CFAA	
Cc1ccccc1CC(=O)NCCc1ccccc1	6729601	NLTGLQDUMNLLFH-UHFFFAOYSA-N	253.345	2.896	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@H]32)c(=O)[nH]1	225239306	YIMWALGEEUKKRC-UXIGCNINSA-N	288.391	2.724	0	50	CFAA	
CC[C@H](CSC)NC(=O)N1C[C@@H]2CCC[C@H]2C1	245938958	AJTCPXYEZRAPKY-SDDRHHMPSA-N	256.415	2.570	0	50	CFAA	
COc1ccc(CNC(=O)c2ccc(OC)c(C)c2)cc1	9140011	YVZSJUMNXNIFEN-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CCOc1ccccc1C(=S)NC[C@@H]1CCCO1	9188252	BABHJFCJWYOTML-NSHDSACASA-N	265.378	2.529	0	50	CFAA	
O=C1Cc2cc(NC(=O)c3ccc(F)cc3F)ccc2N1	20255103	WRVKHKMFHGCHJD-UHFFFAOYSA-N	288.253	2.712	0	50	CFAA	
CN(Cc1cnn(C)c1)Cc1cccc2[nH]ccc12	119731556	SDWUEAJQPODQQD-UHFFFAOYSA-N	254.337	2.533	0	50	CFAA	
CC(C)(C)C(=O)NCCOc1ccc(Cl)cc1	60676005	ZAYMRUPRJXFGJA-UHFFFAOYSA-N	255.745	2.881	0	50	CFAA	
CCCn1cc(-c2nc(Cc3ccccc3)n[nH]2)c(C)n1	65452791	UGEIDOFNHKGXQO-UHFFFAOYSA-N	281.363	2.977	0	50	CFAA	
CCc1nsc(N2CC3(CCC3)[C@H]2C2CCOCC2)n1	425281783	MEXFBAUYRVYWPJ-CYBMUJFWSA-N	293.436	2.886	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@H](NC(=O)[C@H]2CCC(=O)NC2)CC1	252539822	OLJHUSPNYQBGEC-MJBXVCDLSA-N	294.439	2.624	0	50	CFAA	
CCc1nc(C)c(C(=O)N(C)Cc2cnn(C(C)C)c2)o1	215203866	VZYCTYVXLYMDBA-UHFFFAOYSA-N	290.367	2.595	0	50	CFAA	
NC(=O)c1ccccc1-c1ccc(-c2ccn[nH]2)cc1	32592950	RCBQZXKGIQLEBT-UHFFFAOYSA-N	263.300	2.843	0	50	CFAA	
Cc1noc([C@@H]2CC[C@H](CNC[C@H]3CC=CCC3)O2)n1	331642648	XPXYUHUFABECJJ-MJBXVCDLSA-N	277.368	2.544	0	50	CFAA	
CSCCCNC(=O)NCc1cccc2[nH]ccc12	601575090	GXEPAIZIVGHBDC-UHFFFAOYSA-N	277.393	2.720	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1-c1ccc(-c2ccn[nH]2)cc1	71498409	DMIWUJFUJIBZKC-UHFFFAOYSA-N	290.330	2.961	0	50	CFAA	
CCCO[C@@H](C)CNC(=O)c1csc(CCC)n1	216410532	LGVMHXMNGSPZGE-JTQLQIEISA-N	270.398	2.641	0	50	CFAA	
CCCN1C[C@@H](Nc2nccc(C3CCCC3)n2)CC1=O	71757241	JWKLUFGTSWDOAU-ZDUSSCGKSA-N	288.395	2.557	0	50	CFAA	
O=C(NC1CC1)c1c(-n2cccc2)sc2c1CCC2	36357355	HHNMSIKHQCKEMW-UHFFFAOYSA-N	272.373	2.920	0	50	CFAA	
O=C(CSc1ccccc1)N1CCC[C@H]1c1ncc[nH]1	253423086	XGFPSKTVVIUGKB-ZDUSSCGKSA-N	287.388	2.866	0	50	CFAA	
CCCC(=O)N1CCC(N[C@@H](C)c2ncccc2C)CC1	71278829	UTFODNBWCUTBLX-AWEZNQCLSA-N	289.423	2.832	0	50	CFAA	
CCC(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21	71376379	HPGNNHPGNDSFIB-GFCCVEGCSA-N	263.337	2.824	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)N[C@@H]3CCCOC3)cc2c1C	172291779	OTWKBKRBKPIKHR-GFCCVEGCSA-N	272.348	2.694	0	50	CFAA	
CCCc1cc(C(=O)NC[C@@H](C)c2ccccc2)n(C)n1	72173882	PXCFYDYDYOWWDG-CYBMUJFWSA-N	285.391	2.906	0	50	CFAA	
CN(C)CCNC(=O)CCSc1ccc(Cl)cc1	13675098	DJAQVXMCNMLVBL-UHFFFAOYSA-N	286.828	2.500	0	50	CFAA	
COc1ccc(C)cc1-c1ccc(CNC(C)=O)cn1	215792408	GRRWQEOUTXYIMM-UHFFFAOYSA-N	270.332	2.702	0	50	CFAA	
O=C(NC12CCC(CC1)C2)c1cnn(Cc2ccccc2)c1	378646317	GQHUJWOWRCNJOU-UHFFFAOYSA-N	295.386	2.994	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2c(C)noc2C)no1	223477760	PFGFALFRKMMWNG-ZDUSSCGKSA-N	289.335	2.955	0	50	CFAA	
O=C(c1n[nH]c2ccccc12)N1CCCc2occc2C1	289180621	JSHVBQVSNAUCKA-UHFFFAOYSA-N	281.315	2.745	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](C2CCCC2)C(F)(F)F)on1	177638613	MWIQYWSRJDTQDD-JTQLQIEISA-N	276.258	2.834	0	50	CFAA	
CCn1cc(NC(=O)NCCC2=CCCCC2)cn1	48954073	VTPPVFXXEUFLKD-UHFFFAOYSA-N	262.357	2.915	0	50	CFAA	
COc1cc(F)ccc1CN1CCCC2(CCNCC2)C1	426471689	SUVMWRGAKFSBAB-UHFFFAOYSA-N	292.398	2.800	0	50	CFAA	
CCCC[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O	222209184	YWHUDYFVQTUJSY-WDEREUQCSA-N	271.357	2.887	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CC[C@H](N(C)C)C3)[nH]c12	91974298	VXNJKWHWVZCREH-AWEZNQCLSA-N	299.418	2.869	0	50	CFAA	
O=C(O)c1ccc([C@H]2CCCN(C(=O)c3ccc[nH]3)C2)cc1	95354094	CETDJITXEOPBSB-AWEZNQCLSA-N	298.342	2.733	0	50	CFAA	
O=C(O)c1ccnc(C(F)(F)F)c1Br	238685134	QHPUOEWGAHUJDH-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	
c1nc2c(cc1-c1nc([C@@H]3CCOC3)no1)CCCC2	96139629	XLJHNWHMGPIPHU-LLVKDONJSA-N	271.320	2.514	0	50	CFAA	
C[C@@H](Cc1ccsc1)N1CC2(CCNCC2)CCC1=O	91663139	KNDAEMMYGXZKJP-ZDUSSCGKSA-N	292.448	2.671	0	50	CFAA	
Cc1ccccc1SCC(=O)NC[C@@H](C)n1ccnc1	243956901	CECGGVDONHLBAU-CYBMUJFWSA-N	289.404	2.661	0	50	CFAA	
O=C(NCCc1nccs1)[C@@H]1CCc2ccccc21	352738151	SMIFXVHOUJVRQN-CYBMUJFWSA-N	272.373	2.532	0	50	CFAA	
CC[C@H](c1ccccn1)n1cnc2c(OC)cccc2c1=O	584894804	DTLWGQIUFUHTOJ-CQSZACIVSA-N	295.342	2.800	0	50	CFAA	
CCc1ccc(C(=O)N[C@H](C)c2csc(C)n2)[nH]1	584896750	KZOJUYMQRRLQNI-MRVPVSSYSA-N	263.366	2.833	0	50	CFAA	
CC(C)(C)C[C@H](NC(=O)C1(N)CCCC1)c1cccnc1	670461909	XIMLRQLMYLBASR-AWEZNQCLSA-N	289.423	2.947	0	50	CFAA	
CC(C)(CC(=O)N[C@@H]1CCn2ccnc21)c1ccccc1	1361462368	CFFUNORVQIMUBW-CQSZACIVSA-N	283.375	2.812	0	50	CFAA	
Cc1nc(CN(C)[C@@H](C)c2ccncc2)n(C)c1C	952869762	ZWSJLUKCJHBBJG-ZDUSSCGKSA-N	258.369	2.625	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@H](C)N)C1)c1cccc(F)c1	269293417	VFDYUCOHTJIRDZ-LBNDFQBJSA-N	290.382	2.815	0	50	CFAA	
c1ccc2c(c1)C[C@H]2CNCc1cccc2cn[nH]c12	170656638	NYADOPWVFXKGQD-HNNXBMFYSA-N	263.344	2.992	0	50	CFAA	
Cc1nc(CN2CC[C@H](c3nc(C4CC4)no3)C2)oc1C	579504706	DEFKHLFBNFSTMY-LBPRGKRZSA-N	288.351	2.541	0	50	CFAA	
CCC[C@@]1(COC)CCCN1C(=O)c1ccoc1	192758431	GAFDSKOGWFNTBX-AWEZNQCLSA-N	251.326	2.701	0	50	CFAA	
Cc1ccc(F)c(CN(C)[C@H](C(=O)O)c2cccnc2)c1	565102707	BKNJBYIHFFZSLP-HNNXBMFYSA-N	288.322	2.787	0	50	CFAA	
Cc1ccccc1[C@H](O)CN1CCC[C@H](c2ncc[nH]2)C1	749846456	ZPYSPNRHKUIHBR-GOEBONIOSA-N	285.391	2.631	0	50	CFAA	
Cc1nc(N2CCC[C@@H](N(C)C)C2)ccc1Cl	1165039525	NDDKRHSIBWUACK-LLVKDONJSA-N	253.777	2.574	0	50	CFAA	
Cc1cc2ncc(C(=O)Nc3ccccc3)c(C)n2n1	530241	ACAPZJMSBGNNHG-UHFFFAOYSA-N	266.304	2.598	0	50	CFAA	
Cc1cc(C)nc(CN(C)c2nncc(C)c2C)c1	1857674256	AAPOILGFHMCCGB-UHFFFAOYSA-N	256.353	2.742	0	50	CFAA	
CCCn1cnnc1[C@@H](C)Nc1cc(C(C)C)ncn1	1704307911	MUWXHENXLXZNKJ-LLVKDONJSA-N	274.372	2.775	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccc(Cl)s1	237409653	ULUCRQZFPDAONN-YUMQZZPRSA-N	287.768	2.581	0	50	CFAA	
C[C@H]1C(=O)N2CCC[C@H]2CN1CCCCc1ccccc1	1772703389	FRTGHPIRRBNAPI-RDJZCZTQSA-N	286.419	2.704	0	50	CFAA	
O[C@H](c1ccccc1)c1nnc(S)n1-c1ccccc1	5687907	FLFNFBNMROZZDL-CYBMUJFWSA-N	283.356	2.638	0	50	CFAA	
O=C(O)COCC(=O)Nc1ccc2c(c1)oc1ccccc12	13118717	LJCOINGVJDJAMN-UHFFFAOYSA-N	299.282	2.626	0	50	CFAA	
C[C@H](NC(=O)c1ccc(Br)cc1)[C@@H]1CCCO1	6725972	MUWGSGMGIJGAGL-CABZTGNLSA-N	298.180	2.746	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1	13845820	OQUGSLDWHAPGGR-BNOWGMLFSA-N	257.333	2.921	0	50	CFAA	
CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	19823301	XFKXNYYYOGBBGS-UHFFFAOYSA-N	294.398	2.940	0	50	CFAA	
CNc1ccccc1C(=O)N[C@H]1C[C@@](C)(OC)C1(C)C	332495715	YWVTVHRGYMVFDF-XJKSGUPXSA-N	276.380	2.662	0	50	CFAA	
Cc1oc(C(C)C)nc1C(=O)N1CCO[C@H](C2CCC2)C1	333993532	LVTOZEYIOITQQR-ZDUSSCGKSA-N	292.379	2.748	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@@H]1C[C@]1(F)c1ccccc1	336278542	NAVTXMLJWVCOLM-WFASDCNBSA-N	273.311	2.850	0	50	CFAA	
CC(=O)N1CCc2cccc(NC(=O)c3cccc(C)n3)c21	151356815	DKEMRKXPHYGLOA-UHFFFAOYSA-N	295.342	2.551	0	50	CFAA	
Cc1cc(C(=O)N2CCC(c3ccn[nH]3)CC2)c(C)o1	125595515	XBHLDKJTOSLXGN-UHFFFAOYSA-N	273.336	2.639	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC(F)(F)C(=O)CC1	1857781604	LUENHYQVHPKATI-UHFFFAOYSA-N	263.284	2.612	0	50	CFAA	
Cc1cc(NC(=O)N2CCCC[C@H]2c2ncccn2)on1	1875282918	YDCBCSYDRRWQRJ-NSHDSACASA-N	287.323	2.532	0	50	CFAA	
CCOc1cc(C(=O)N(C)c2cccc(OC)c2)ccn1	1875297274	JAJNLYDYSQECTE-UHFFFAOYSA-N	286.331	2.766	0	50	CFAA	
Cn1cc(C[N@]2C[C@@H]2COc2cccc3ccccc23)cn1	1875379452	QMECOAISLQUQEN-IIBYNOLFSA-N	293.370	2.837	0	50	CFAA	
Cc1ccc(OC(F)F)c(CN[C@H](C)C2(O)CCC2)c1	1775992051	JASOAUGQHUBDDQ-LLVKDONJSA-N	285.334	2.990	0	50	CFAA	
CC(C)(CNC(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1)C(=O)O	130658039	UEWWUXATXBBOEG-RKDXNWHRSA-N	295.301	2.582	0	50	CFAA	
Cc1ccsc1CNC[C@H]1CCc2nccn2C1	275553056	NMLAJIRCNXQNER-GFCCVEGCSA-N	261.394	2.605	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)c2cc(C)nc(O)c2)C1	180486276	YAUIYVLAVIENIE-OAHLLOKOSA-N	262.353	2.748	0	50	CFAA	
Cc1cc(N2CCC[C@@H](O)CC2)c2ccccc2n1	334538874	HQGGCFUXWHLTSF-CYBMUJFWSA-N	256.349	2.894	0	50	CFAA	
CCc1nnc(C)cc1C(=O)Nc1nc(C(C)C)ns1	874695148	CADHBQJWGQRLKV-UHFFFAOYSA-N	291.380	2.575	0	50	CFAA	
COc1c(C)c(O)c(C)c2c1[C@@H](OC)O[C@H](C)C2	2332926181	KWDSXSFTRBNXLR-UOWDBTKRSA-N	252.310	2.624	0	50	CFAA	
O=C(O)c1cc2cc(Cl)cc(Cl)c2oc1=O	67691	WJEHZKIVHXRVSR-UHFFFAOYSA-N	259.044	2.798	0	50	CFAA	aggregator
CCc1ccccc1Nc1cc(C)nc2ncnn12	1255558	IAGJLOFOLIEJFM-UHFFFAOYSA-N	253.309	2.739	0	50	CFAA	
CC1=NSC2=NCC(c3ccc(Cl)cc3)=NN12	1468158	QLMBJTWBNBSKJN-UHFFFAOYSA-N	264.741	2.796	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1	3612623	GOACRPTYJMMZOB-CYBMUJFWSA-N	282.343	2.752	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1	4865955	DJVJAPIGTGFRIZ-UHFFFAOYSA-N	298.342	2.930	0	50	CFAA	
Cc1ccc(C(=O)[C@H]2N=C(N)O[C@H]2c2ccccc2)cc1	6681981	ZVFNZNKNGPKDAP-ZBFHGGJFSA-N	280.327	2.633	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccccc1F)[C@H]1CCCO1	6729986	SYZPWLXGRNTCHD-BXKDBHETSA-N	252.289	2.515	0	50	CFAA	
O=C(O)c1ccc(N2CCC[C@H]2c2ccccn2)nc1	6732281	WIMVLOFMUHYRQA-ZDUSSCGKSA-N	269.304	2.516	0	50	CFAA	
C/C(=C\C(=O)N[C@@H](CCO)c1ccccc1)C1CC1	222013110	BEWDCSYCNHNJGI-RUMSDORHSA-N	259.349	2.583	0	50	CFAA	
CCCCOc1ccc(Br)cc1C(=O)NC	8723158	OUNAYNWNYNQGES-UHFFFAOYSA-N	286.169	2.988	0	50	CFAA	
O=c1c2ccccc2ncn1CCCNCc1ccccc1	23128305	PPRUAVUQXCFTDG-UHFFFAOYSA-N	293.370	2.576	0	50	CFAA	
Cc1nc(CC(=O)O[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)cs1	246479464	CFUGOZLZDGJRMU-IACUBPJLSA-N	295.404	2.741	0	50	CFAA	
Cc1ncccc1CN1CCN(c2ccccc2F)CC1	20536689	QCIMQEXJBAXYCO-UHFFFAOYSA-N	285.366	2.851	0	50	CFAA	
O[C@H](CN1CCO[C@H]2CCCC[C@H]21)c1ccc(F)c(F)c1	247754376	CQBXLOKIOYENSS-OAGGEKHMSA-N	297.345	2.642	0	50	CFAA	
CCOc1ccc(C(F)(F)F)cc1-n1cnnc1	65395700	PPTYVTDAPSPWFP-UHFFFAOYSA-N	257.215	2.685	0	50	CFAA	
CN1CCC[C@@]2(CCN(Cc3cc4ccccc4[nH]3)C2)C1=O	67678310	PTUIDDDQMZLBDC-SFHVURJKSA-N	297.402	2.612	0	50	CFAA	
Cn1ccnc1-c1ccccc1-c1nc(C2CC2)n[nH]1	65460207	WQYHLAFCQXIJAM-UHFFFAOYSA-N	265.320	2.750	0	50	CFAA	
Cc1cccc(NS(=O)(=O)c2csc(C(=O)O)c2)c1	16623107	PCIFOKMUBLCTHX-UHFFFAOYSA-N	297.357	2.556	0	50	CFAA	
CC(C)Oc1cncc(N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)n1	252517101	ZOXPBEGGIBDQTF-KCPJHIHWSA-N	289.379	2.633	0	50	CFAA	
COc1ccc(Br)c2c1C(=O)CCC2	34141193	AYDWDRGUJFFJLS-UHFFFAOYSA-N	255.111	2.977	0	50	CFAA	
CN(C(=O)c1cc(C2CC2)no1)c1nc2ccccc2n1C	281930034	SKHQEEUCYNGRHL-UHFFFAOYSA-N	296.330	2.715	0	50	CFAA	
CCc1ccc(CC(=O)NCc2ccncc2)cc1	71754881	XAOLHESOURNQSH-UHFFFAOYSA-N	254.333	2.503	0	50	CFAA	
CC(C)COCCN[C@H]1CCCC[C@H]1n1cccn1	241371287	MMDYUGGSOFGFSZ-LSDHHAIUSA-N	265.401	2.629	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](N(C)C)CC2)sc1C	72154549	SRXKCWXQYFBXDB-CYBMUJFWSA-N	280.437	2.921	0	50	CFAA	
c1ccc2c(c1)CCC[C@H]2CN=c1[nH]cnc2[nH]ccc12	339133903	AVQXTKBIUXPBSW-ZDUSSCGKSA-N	278.359	2.912	0	50	CFAA	
CC(C)c1cnc(NC(=O)N2CCC(C(=O)O)CC2)s1	263090534	SKNMIFYCZXOPBF-UHFFFAOYSA-N	297.380	2.595	0	50	CFAA	
Cc1cc(Br)cc(C(=O)N[C@@]2(C)CCOC2)c1	130076493	MRKRCWFQLDXQMI-ZDUSSCGKSA-N	298.180	2.666	0	50	CFAA	
CO[C@H](C(=O)N(C)c1ncccc1F)c1ccccc1	131692721	YDWYFWMTFXOOLT-ZDUSSCGKSA-N	274.295	2.571	0	50	CFAA	
CC(=O)O[C@@H]1[C@H]2CCC[C@H]1[C@@H](N1CCCC1)CC2	226840671	LCESFZPIVFLOLG-ZQDZILKHSA-N	251.370	2.593	0	50	CFAA	
O=C(NCc1cccs1)c1csc(NC2CC2)n1	44900529	LAQRBICQZQJDSV-UHFFFAOYSA-N	279.390	2.709	0	50	CFAA	
Cc1nccn1C[C@H]1CCCN1C(=O)CCc1ccccc1	177212950	ZVLNYNHQQIBLCJ-QGZVFWFLSA-N	297.402	2.815	0	50	CFAA	
O=C(COc1ccc(F)cc1)N1CCC[C@@H](C2CC2)C1	290365107	ADKVKINXPQDUDK-CYBMUJFWSA-N	277.339	2.853	0	50	CFAA	
OC1CC(c2cc(NC3CCCCCC3)ncn2)C1	222600723	DMADZZNPCRKZQB-UHFFFAOYSA-N	261.369	2.850	0	50	CFAA	
Cc1cc(CNC(=O)N[C@@H]2CCc3cc(F)ccc32)on1	141194186	YXKHLJLAWMGIIK-CQSZACIVSA-N	289.310	2.609	0	50	CFAA	
O=C1CC[C@]2(CCOC2)CN1Cc1ccc2ccccc2n1	91254984	XZXDEHJFNOBOHP-SFHVURJKSA-N	296.370	2.764	0	50	CFAA	
C/C(=C\C(=O)N[C@@H](C)C[C@@H](O)c1ccco1)C1CC1	179321275	LFRDQACNZOCYFX-YRFMYUJQSA-N	263.337	2.564	0	50	CFAA	
OC1CCN(c2cc(Br)cc(F)c2F)CC1	230537658	UMUKDTLLOYXYDP-UHFFFAOYSA-N	292.123	2.688	0	50	CFAA	
CCc1cnc(N(C)Cc2cc(C3CC3)on2)nc1	95377245	IXRCYQXNTCVDSI-UHFFFAOYSA-N	258.325	2.541	0	50	CFAA	
CCNC(=O)c1c[nH]c2cc(Br)ccc12	2325815790	KUKRPKRAXWPDQM-UHFFFAOYSA-N	267.126	2.680	0	50	CFAA	
CCCc1nnc(N(C)CC2CCN(CC(C)C)CC2)o1	95355238	RFGYJUFQKOBYCQ-UHFFFAOYSA-N	294.443	2.826	0	50	CFAA	
C[C@@H](CN(C)C)NCC1(c2ccc(Cl)cc2)CC1	534650034	UDAMGUPVRQSMFI-LBPRGKRZSA-N	266.816	2.911	0	50	CFAA	
O=c1cc(-c2nc(-c3ccccc3)no2)cc(C2CC2)[nH]1	185277628	SSOOVGDIVBPDDF-UHFFFAOYSA-N	279.299	2.969	0	50	CFAA	
CCc1cc(C(=O)N[C@@H]2CCc3ccccc3C2)on1	584886149	WUSBMERFSWAEOG-CQSZACIVSA-N	270.332	2.524	0	50	CFAA	
COc1cc(C[C@H](C)NCc2ccccc2)ccn1	408525887	DIELZFDHLFUYCX-ZDUSSCGKSA-N	256.349	2.811	0	50	CFAA	
C[C@@H](CCN1C(=O)NC(C)(C)C1=O)c1ccccc1	170592524	YEAFSDFNGYPYQZ-NSHDSACASA-N	260.337	2.511	0	50	CFAA	
Cc1cc(C2(C(=O)N[C@@H](C)Cc3ccsc3)CC2)on1	635406044	MZRAOUVIMRVTES-JTQLQIEISA-N	290.388	2.824	0	50	CFAA	
COC[C@H](C)C(=O)NCc1ccc(C(F)(F)F)cc1C	189845069	ZECNXZCMUJUNJF-JTQLQIEISA-N	289.297	2.913	0	50	CFAA	
Cc1c(Nc2ncnc3c(F)cccc23)cnn1C	192338409	ZECQENBFWBGGIB-UHFFFAOYSA-N	257.272	2.554	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H]1C=C[C@H]2C1	100411354	HYWPMVKVBKTNEK-IMIFBBOLSA-N	287.746	2.647	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)CCc1csc(N)n1	1506411922	LWWITBHNQMPIJG-LBPRGKRZSA-N	279.409	2.615	0	50	CFAA	
O=C(O)CCCN1CCO[C@H](c2ccccc2Cl)C1	116392826	FKGKURIWKBDKQF-ZDUSSCGKSA-N	283.755	2.578	0	50	CFAA	
COc1cc(C(=O)O)ccc1Oc1cccc(F)c1CN	1582939714	WZPBRXKBMKJELA-UHFFFAOYSA-N	291.278	2.784	0	50	CFAA	
CCc1cc(O)ccc1-c1cc(N2CCCC2)nc(N)n1	1772707761	ZNEMZHKWJQUHNG-UHFFFAOYSA-N	284.363	2.594	0	50	CFAA	
CCc1cc(O)ccc1-c1nnnn1-c1ccccc1	1772812930	SMRDYAORSDCJCB-UHFFFAOYSA-N	266.304	2.597	0	50	CFAA	
Cc1ccccc1C(=O)NCC(=O)Nc1c(C)cccc1C	5172835	IBSJUSZOGQNIOT-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
CCC(=O)NC[C@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	11913470	DTSLVINVTWOBNN-CQSZACIVSA-N	296.370	2.887	0	50	CFAA	
CC(C)(C)CC(=O)N1CCN(C2CCCCC2)CC1	12381415	MPFFIXGTGUTCPN-UHFFFAOYSA-N	266.429	2.900	0	50	CFAA	
CCOC(=O)c1cnc(Nc2ccc(F)cc2)nc1C	13942790	KEMLWXJNSOJJHW-UHFFFAOYSA-N	275.283	2.844	0	50	CFAA	
Cc1ccccc1NC(=O)CNC(=O)c1ccccc1C	14153121	VWBGNSOMBLFPGY-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
CC1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	14291457	FZDQCGHDMYESMV-UHFFFAOYSA-N	287.812	2.902	0	50	CFAA	
CC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1	19633038	FMCBELYNEKCRBH-UHFFFAOYSA-N	287.190	2.658	0	50	CFAA	
FC1(F)CCN(c2cncc(Br)c2)C1	169725535	JYBBZQNTANRQPK-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
CC1=C(C)CN(C(=O)c2n[nH]c3c2C[C@@H](C)O[C@H]3C)CC1	1857529695	IPDPSEQJSGLBQG-NEPJUHHUSA-N	289.379	2.614	0	50	CFAA	
c1cc(-c2nccn2CCN2CCCCC2)n2nccc2c1	1857708796	NVWCHDBFZXRZSD-UHFFFAOYSA-N	295.390	2.684	0	50	CFAA	
Cc1nn(C(F)F)cc1-c1ccc([C@@H]2CNC(=O)C2)cc1	1875246550	BBZHYZMOVJOAIG-LBPRGKRZSA-N	291.301	2.857	0	50	CFAA	
COC(=O)[C@H]1CCN[C@H]1c1ccc(Cl)cc1Cl	4237837	RFRBPJHBTIEEOF-ONGXEEELSA-N	274.147	2.817	0	50	CFAA	in-vitro
c1cncc(CN(Cc2nc(-c3ccoc3)no2)C2CC2)c1	124704072	GVMONANSISIRSW-UHFFFAOYSA-N	296.330	2.889	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)cc1F	346408052	LWWFTKBWCWJJME-BPGGGUHBSA-N	277.339	2.879	0	50	CFAA	
O=C(O)c1cc(C(F)(F)F)ncc1Br	19736840	XNVAVQMVAYUTBA-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	in-vitro
O=C(Nc1cccc(CC(F)(F)F)c1)[C@@H]1CCCCN1	160802455	JRMQTOPOSHPTPO-LBPRGKRZSA-N	286.297	2.872	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)NCc1ccc(C(=O)O)o1	263554640	YEJLKPLGCMHRLZ-UHFFFAOYSA-N	291.303	2.933	0	50	CFAA	
COc1ccc(Br)c(C2OCCCO2)c1	1857777590	MXHXLGHUXBNTAF-UHFFFAOYSA-N	273.126	2.893	0	50	CFAA	
CN(C(=O)N1CCCC1)c1nccc2ccccc12	1875316635	DHTPOGBFRNGKIA-UHFFFAOYSA-N	255.321	2.887	0	50	CFAA	
CN(C)C/C=C/C(=O)NCc1cc2ccc(Cl)cc2[nH]1	1875378981	LQARWKUONMBKBB-ONEGZZNKSA-N	291.782	2.555	0	50	CFAA	
C[C@@H](C(=O)N1CCCC1)c1cc2ccccc2nc1O	1875326242	DTQTULWBKNOIKT-LLVKDONJSA-N	270.332	2.666	0	50	CFAA	
Cc1cc(CN)cc(NC(=O)CC[C@H]2CCCCO2)c1	322845358	MNBAUVJQOLQKCX-OAHLLOKOSA-N	276.380	2.742	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(-n2ccnn2)cc1	245624705	PWTKCVLWQLIKIO-DVOMOZLQSA-N	298.390	2.822	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2cccnc2)cc1C	172566	MGVZZEPOMGDYCH-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
CCCc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1	285859	IRMUVRQYZWMAOY-AWEZNQCLSA-N	265.397	2.767	0	50	CFAA	
C[C@H](NC(=O)COc1ccccc1)c1ccccc1	326661	NIAJGJMHAZNWIN-ZDUSSCGKSA-N	255.317	2.943	0	50	CFAA	
COc1ccccc1OS(=O)(=O)c1ccc(C)cc1	1682184	KWGBHIAGIZZACP-UHFFFAOYSA-N	278.329	2.771	0	50	CFAA	
COCCOC(=O)c1c(C)oc2ccc(OC)cc12	2254843	KIJXWSZGDYXQHD-UHFFFAOYSA-N	264.277	2.553	0	50	CFAA	biogenic
COc1ccc(F)c(-c2cnc3c(OC)nccn23)c1	2356146131	TXXZDXGFNLZJCW-UHFFFAOYSA-N	273.267	2.553	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2ccccc2C)cc1	3564007	BKCFIOGWSPGTDT-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
NS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl	4390417	QIVJSCXTMLVXCD-UHFFFAOYSA-N	294.081	2.660	0	50	CFAA	
Cc1cc(C(=O)Nn2cnnc2)sc1-c1ccccc1	4803750	NRVQGKBQDXRTBD-UHFFFAOYSA-N	284.344	2.699	0	50	CFAA	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CCc1ccccc1	100779868	IQEVOBUBZVOUDA-KGLIPLIRSA-N	289.762	2.747	0	50	CFAA	
CC(C)=C[C@H]1[C@@H](C(=O)OCCCCCO)C1(C)C	225665273	UWYHFDCZHVGLRR-STQMWFEESA-N	254.370	2.931	0	50	CFAA	
CCO[C@H](C)C(=O)N1CCSC[C@@H]1c1ccccc1	115235297	HMBCRRRHIMUWSV-TZMCWYRMSA-N	279.405	2.728	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1	101357985	RTFNDNSAJWWKBU-YXAMBPQSSA-N	295.338	2.591	0	50	CFAA	
CN1CCC(Oc2ccc(C(F)(F)F)cc2N)CC1	20352075	BJRXHLPHFDAZMA-UHFFFAOYSA-N	274.286	2.761	0	50	CFAA	
C[C@H](NS(=O)(=O)c1ccccc1)c1ccc(F)cc1	23863431	RHCSHZVJSDSCLS-NSHDSACASA-N	279.336	2.865	0	50	CFAA	
Cc1nc([C@H](C)N(C)C(=O)c2ccncc2)c(C)s1	67947802	NXRBACMYHOGNHT-VIFPVBQESA-N	275.377	2.988	0	50	CFAA	
c1ccc2c3c([nH]c2c1)CN(Cc1nnc(C2CC2)o1)CC3	126835092	YHEZSSMZDKQAHY-UHFFFAOYSA-N	294.358	2.987	0	50	CFAA	
O[C@H]1CCN(CCc2ccc(F)c(F)c2)C12CCCC2	433317741	LYTDTWWTASSIFP-HNNXBMFYSA-N	281.346	2.887	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1ccnc(NC)c1	65427427	ZJDHTNGJYLQKDD-CYBMUJFWSA-N	259.353	2.694	0	50	CFAA	
CCC1(C(=O)Nc2nnc(C(C)C)s2)CCOCC1	330736506	XEGFTPRRRSRZIP-UHFFFAOYSA-N	283.397	2.807	0	50	CFAA	
Cc1cnn([C@@H]2CCCN(C(=O)[C@@H]3C[C@H]3c3ccco3)C2)c1	253599828	XUPCCHJAUIQZIO-RBSFLKMASA-N	299.374	2.752	0	50	CFAA	
CC1=C(CCN2CCN(C)[C@H](CCO)C2)C(C)(C)CCC1	39405430	XNMXDNCXTLFIMM-MRXNPFEDSA-N	294.483	2.902	0	50	CFAA	
CC(C)(Cc1nc2ccccc2[nH]1)C(=O)N1CCCC1	281613684	XCOAUYAOYIADEX-UHFFFAOYSA-N	271.364	2.754	0	50	CFAA	
CSc1cccc(NC(=O)Nc2ccnn2C)c1	125621749	QQUJGIWFBMBSIY-UHFFFAOYSA-N	262.338	2.786	0	50	CFAA	
Cc1ccc(CN2CCC3(CC2)CC(=O)N(C)C3)s1	72479148	KGUGNEBXFZMILH-UHFFFAOYSA-N	278.421	2.501	0	50	CFAA	
CC[C@@H](NC(=O)C1CCN(C(C)C)CC1)c1nccs1	73859527	DJEUNLDTPJBFNV-CYBMUJFWSA-N	295.452	2.831	0	50	CFAA	
CC(C)=CCN(C)Cc1nc(-c2cccnc2)no1	72163976	XSBNXNANVHUPHS-UHFFFAOYSA-N	258.325	2.530	0	50	CFAA	
O=C(N1C[C@H]2C[C@@H](C1)c1ccccc12)C(F)(F)F	71259715	LMOTUASGGOAXPT-DTORHVGOSA-N	255.239	2.662	0	50	CFAA	
COc1ccc(C(=O)NCC[C@H]2CCCCO2)cc1C	215701370	TUKDQOOSAGBCCJ-CQSZACIVSA-N	277.364	2.693	0	50	CFAA	
O[C@H](c1cccc(C(F)(F)F)c1)c1ccncn1	70096949	ZNERQBPBRBKTRV-LLVKDONJSA-N	254.211	2.577	0	50	CFAA	
COc1ccc(OC[C@@H]2CCCN(c3cnccn3)C2)cc1	77422212	LZQQZVBEXJDXEQ-CQSZACIVSA-N	299.374	2.781	0	50	CFAA	
Cc1cc(F)cc(-c2nccn2C[C@](C)(O)CCCO)c1	77287683	HKKIEOOSTKFEKP-MRXNPFEDSA-N	292.354	2.521	0	50	CFAA	
C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)[C@H](C)C(=O)O	132544933	ICNKZHAFGQARFA-YPUXRLJUSA-N	293.407	2.818	0	50	CFAA	
O=C(NC[C@H](O)c1ccccc1F)c1cccc2c1CCC2	175544055	NLJVHYJFACOYHM-KRWDZBQOSA-N	299.345	2.778	0	50	CFAA	
Cc1ocnc1C(=O)N[C@@H]1CCCc2sccc21	159904723	IFAXERWZJJTTCZ-SNVBAGLBSA-N	262.334	2.852	0	50	CFAA	
CCc1oc(C(=O)NC2(C(=O)O)CCCCC2)cc1C	178763955	UYMVJFMMFDDPIO-UHFFFAOYSA-N	279.336	2.668	0	50	CFAA	
CNC(=O)c1cccc(-c2cc(C)c(OC)c(C)c2)n1	97272565	POPSJONDHJXOKV-UHFFFAOYSA-N	270.332	2.734	0	50	CFAA	
CC(C)C[C@](C)(CNC(=O)OC(C)(C)C)C(=O)O	232636946	LUATXGHBESHQBK-CYBMUJFWSA-N	259.346	2.648	0	50	CFAA	
Cc1nc([C@@H]2CCCN2CCCc2ccccc2)n[nH]1	97480000	DVTJUKRSBNTZNW-HNNXBMFYSA-N	270.380	2.883	0	50	CFAA	
Cc1nc[nH]c1CN1CCC[C@H](c2cccc(C(=O)O)c2)C1	95384026	IKHHMJISINXIJG-HNNXBMFYSA-N	299.374	2.796	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cn2ccccc2n1	97463702	JRSZCJWAEMNDHH-CYBMUJFWSA-N	269.348	2.905	0	50	CFAA	
Clc1cc(N2CCOCC2)ccc1Br	95217856	PHCBXGZKHUYQKZ-UHFFFAOYSA-N	276.561	2.939	0	50	CFAA	
CCCN(C(=O)[C@@H]1CCCCO1)C1Cc2ccccc2C1	97742598	SSMRZJSWVOQQOI-KRWDZBQOSA-N	287.403	2.962	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)CCS1	248342494	JOUXLXGKEVQRKH-QNWHQSFQSA-N	253.411	2.633	0	50	CFAA	
CC(C)(CC(=O)N1CCNC[C@](C)(F)C1)c1ccccc1	295279637	STOXFZKGZAITOH-KRWDZBQOSA-N	292.398	2.514	0	50	CFAA	
Cc1nc([C@@H](C)S(=O)(=O)c2ccc(C)c(C)c2)no1	295393215	RDBGWTJBRBNYGY-SNVBAGLBSA-N	280.349	2.530	0	50	CFAA	
COc1ccc(C(=O)C2CCN(c3cnccn3)CC2)cc1	297408524	NCLHXMQWHLZTPI-UHFFFAOYSA-N	297.358	2.585	0	50	CFAA	
CC(C)c1cc(-c2nnc(-c3cccnc3)o2)no1	1325864256	WCTGHLVBYWPGAH-UHFFFAOYSA-N	256.265	2.910	0	50	CFAA	
O=C([C@H]1CCOC1)N1CCC2(CCCCCC2)C1	376784537	LPUZECUDTVUQAM-ZDUSSCGKSA-N	251.370	2.596	0	50	CFAA	
CC[C@@H](C)Oc1cccc(N[C@H](C)CC(=O)NC)c1	299180955	XPXYNDVRWZZIIG-VXGBXAGGSA-N	264.369	2.800	0	50	CFAA	
CC(C)=CCC[C@@H](C)NCC1(CN2CCN(C)CC2)CC1	823789121	IPJHTADSFWYHKO-QGZVFWFLSA-N	293.499	2.739	0	50	CFAA	
O=C(CCC(F)(F)F)NCCCC[C@@H]1CCCO1	584902385	PTHNTIOWOKCQDB-SNVBAGLBSA-N	267.291	2.794	0	50	CFAA	
NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	144894803	NTGWLZFDZGGACF-UHFFFAOYSA-N	271.160	2.752	0	50	CFAA	
O=C(NCc1nc2ccc(F)cc2[nH]1)NC1CCCCC1	952976008	HOHPRSGJMCZCCX-UHFFFAOYSA-N	290.342	2.834	0	50	CFAA	
OCCc1csc(-c2ccc(OC3CC3)cc2)n1	629755023	SXESTIXMYNRUJO-UHFFFAOYSA-N	261.346	2.886	0	50	CFAA	
CC[C@H](Cn1ccnc1)NCc1ccc(F)c(OC)c1	952966016	GMBMLLBZADJFKY-CYBMUJFWSA-N	277.343	2.599	0	50	CFAA	
COc1ccc([C@H](NCC[C@H]2CCNC2=O)C(C)C)cc1	408523303	IPCMJJSFLQBONE-GOEBONIOSA-N	290.407	2.508	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)CCC3)[nH]1	408523868	ODCYLOGDCJQJSS-UHFFFAOYSA-N	255.321	2.768	0	50	CFAA	
CCCn1c(C(=O)N[C@H](C)c2nc[nH]n2)cc2ccccc21	188123830	GBZSOILKFLREAI-LLVKDONJSA-N	297.362	2.660	0	50	CFAA	
Oc1ccc2c(c1)CC[C@@H](NC1CC(CF)(CF)C1)C2	668069337	NTLMFVAXRJSBHJ-CYBMUJFWSA-N	281.346	2.927	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1cccc(C)n1	670451170	FHLQMBYXOLRIMT-ZSHCYNCHSA-N	260.381	2.574	0	50	CFAA	
CC[C@@H](C(=O)N(C)[C@@H](C)c1ccccc1)N1CCCC1=O	193027549	XEEVPKIZCGGAJV-ZFWWWQNUSA-N	288.391	2.607	0	50	CFAA	
O=C(O)CCN1CCc2oc(-c3ccccc3)cc2C1	649676603	OBYOWOKJYOSWGN-UHFFFAOYSA-N	271.316	2.779	0	50	CFAA	
COc1cc(NC(=O)N2CCC[C@](C)(O)C2)ccc1Cl	194406132	FRLMONWUQNHXHI-AWEZNQCLSA-N	298.770	2.727	0	50	CFAA	
O=C(NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)C(F)F	194595995	VQGHNMMUAZXWEX-AGUYFDCRSA-N	294.345	2.563	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc(F)cc1	476070	GIJOKCZHCTWLSS-XBXARRHUSA-N	299.301	2.884	0	50	CFAA	
CC(C)CCCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1	1529172099	IIEZPWDHGQMQLF-CVEARBPZSA-N	290.407	2.582	0	50	CFAA	
CC(C)(C)OC(=O)NCC[C@@H](NC1CC1)C(F)(F)F	669371591	JCOBGBDCKWNVNT-SECBINFHSA-N	282.306	2.584	0	50	CFAA	
OCc1ccc(OC(F)(F)F)c(Br)c1	15443454	YAUHBCKVTDXCDQ-UHFFFAOYSA-N	271.032	2.840	0	50	CFAA	
COc1ccc([Si](C)(C)c2ccc(OC)cc2)cc1	169744944	OUGNJHFOQCLTPR-UHFFFAOYSA-N	272.420	2.526	0	50	CFAA	
Cc1cc2c(cc1-c1nccn1-c1c[nH]nc1C)OCO2	1857692189	SFBCDXPDSIDGKQ-UHFFFAOYSA-N	282.303	2.608	0	50	CFAA	
O=C(O)c1cccc(CC(=O)N2CCC[C@H]2c2ccco2)c1	262270740	YAMPYCBMZNSFQZ-AWEZNQCLSA-N	299.326	2.884	0	50	CFAA	
COCOc1ccc(OC)cc1CNC1(C)CC=CC1	585091187	APZXJTSRFBDSJQ-UHFFFAOYSA-N	277.364	2.876	0	50	CFAA	
C[C@@H](CN1CCCC[C@@H]1C(=O)O)c1ccc(F)cc1	263444299	XKHGOZZRQPXEPN-SMDDNHRTSA-N	265.328	2.868	0	50	CFAA	
O=C(Nc1cccc(F)n1)c1cnn(-c2ccccc2)c1	162232533	ORHMCTDLBWCGIB-UHFFFAOYSA-N	282.278	2.659	0	50	CFAA	
Cc1noc(C(C)C)c1NS(=O)(=O)c1ccccc1	901763524	DIECTLHRGDZCSR-UHFFFAOYSA-N	280.349	2.907	0	50	CFAA	
CC(C)=C[C@H]1[C@H](C(=O)NCc2cc(C)nc(O)c2)C1(C)C	911083241	OVTQKRFHOTWCIM-DZGCQCFKSA-N	288.391	2.950	0	50	CFAA	
CC1(C)C(C)(C)C1(C)C(=O)Nc1csc(C(N)=O)c1	828287789	NUOXRFCPRWRLOP-UHFFFAOYSA-N	280.393	2.858	0	50	CFAA	
O=C(Cc1ccc(Cl)c2cccnc12)NC1CC1	1875278446	ZZYSJGKXBCGTAZ-UHFFFAOYSA-N	260.724	2.709	0	50	CFAA	
CCCOC(=O)c1cnc2c(c1)c(C(C)(C)C)nn2C	1875257794	PLNHHZBTZNWRND-UHFFFAOYSA-N	275.352	2.833	0	50	CFAA	
C=CC(=O)Nc1cccc(-c2noc([C@@H]3CCCO3)n2)c1	888102247	ILXQJVOWEOGGQY-LBPRGKRZSA-N	285.303	2.713	0	50	CFAA	
C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1cncc(F)c1	248729840	OGOYOIRALYDIKH-QOWREQOWSA-N	276.355	2.829	0	50	CFAA	
C=CC(=O)N[C@@H](Cn1ccnc1)c1ccc(C)cc1C	1776000339	VFEIXOSTOBFAMQ-HNNXBMFYSA-N	269.348	2.543	0	50	CFAA	
Cc1nc[nH]c1CN1CCN(c2cccc(Cl)c2)CC1	23282249	NEEWHBLYKLQRPS-UHFFFAOYSA-N	290.798	2.694	0	50	CFAA	
Nc1ccncc1C(=O)N1CCCC2(CCCCC2)C1	187768698	WTAUYESXPZXBJN-UHFFFAOYSA-N	273.380	2.850	0	50	CFAA	
O=CNCCc1nc2ccccc2n1Cc1ccc(F)cc1	4810143	USRBORSVQWINAW-UHFFFAOYSA-N	297.333	2.512	0	50	CFAA	
C[Si](C)(C)CCOCn1ccc2c1ncn1ccnc21	205902975	WMQLKTUNGPLTHA-UHFFFAOYSA-N	288.427	2.996	0	50	CFAA	
Fc1ccc(CN2CCCC[C@@H]2c2nn[nH]n2)cc1Cl	2325811684	SUJDSSRCUADCFV-GFCCVEGCSA-N	295.749	2.719	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)NCc1ccncc1	35349	QLXMTLDCAXCSBD-OAHLLOKOSA-N	270.332	2.555	0	50	CFAA	
Cc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4	87215	PJJIBDCCVASVHS-SSDOTTSWSA-N	258.350	2.772	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	127337	GFPBLDMXBCYORT-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
CCOC(=O)C1CCN(Cc2sccc2C)CC1	240242	VXGKKMWPYWBZED-UHFFFAOYSA-N	267.394	2.832	0	50	CFAA	
CC(C)c1ccc(OCC(=O)NCc2ccncc2)cc1	303895	DVGAVCMXVVVXDZ-UHFFFAOYSA-N	284.359	2.900	0	50	CFAA	
C[C@@H](CNC[C@H]1CCCO1)COc1ccccc1F	312223	OGHRAOHFMRHTKI-QWHCGFSZSA-N	267.344	2.609	0	50	CFAA	
Oc1c(Br)cccc1Br	334875	SSIZLKDLDKIHEV-UHFFFAOYSA-N	251.905	2.917	0	50	CFAA	endogenous,in-man
Cc1cc(C(=O)Nc2ccccc2C(=O)O)c(C)o1	341738	RPYKMMAYYAVBAH-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
Cc1cc(NC(=O)[C@H](C)Oc2ccccc2C)no1	364936	IVAHGRRPXAIWHS-NSHDSACASA-N	260.293	2.697	0	50	CFAA	
CCOC(=O)[C@H]1C(=O)Oc2ccccc2[C@H]1c1ccccc1	450991	NIJKYIRIYQAZSZ-CVEARBPZSA-N	296.322	2.917	0	50	CFAA	
O=C(Nc1cc(Cl)c(O)c(Cl)c1)[C@@H]1CCCO1	469309	IQGOWYFXCFHXNR-VIFPVBQESA-N	276.119	2.817	0	50	CFAA	
CC(C)Oc1nccn2c(-c3ccc(N)cc3)cnc12	2356146070	QBSHOVSVQVHFLI-UHFFFAOYSA-N	268.320	2.766	0	50	CFAA	
O=C(NCCCc1nc2ccccc2[nH]1)c1cccs1	2460958	GYKMFSLWVHKGQX-UHFFFAOYSA-N	285.372	2.987	0	50	CFAA	
NCCCNc1ncc(C(F)(F)F)cc1Cl	2574891	VWZZHZKVXJMQHL-UHFFFAOYSA-N	253.655	2.515	0	50	CFAA	
Oc1cccc(-c2cnc3c(N4CCCC4)nccn23)c1	2356156091	QUIIGYBSURCGQC-UHFFFAOYSA-N	280.331	2.702	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2ccccn2)cc1C	4411681	XRXKFHMIDOCNFQ-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)Cc1ccccc1	6741218	JVBFMEIRURQOFU-TZMCWYRMSA-N	267.394	2.685	0	50	CFAA	
Cc1nc2cc(-c3ccc(F)cc3)nn2c(O)c1C	100631528	PYDRVMGBGSWWDA-UHFFFAOYSA-N	257.268	2.858	0	50	CFAA	
CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1	22028901	SUIZRDJCBVPASY-UHFFFAOYSA-N	273.207	2.783	0	50	CFAA	in-vitro
C[C@H](C(=O)N(C)C)N(C)Cc1ccccc1-c1ccco1	65533896	WGFHZZHBJQCYGU-CYBMUJFWSA-N	286.375	2.855	0	50	CFAA	
Cc1cc(C)n(CC2(CNC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)n1	67872945	YGUGHLDLYVIGCU-OWCLPIDISA-N	299.418	2.609	0	50	CFAA	
C[C@@H](CCn1cccn1)NC(=O)C(C)(C)c1ccccc1	67655038	AREHILCVTNRDRB-AWEZNQCLSA-N	285.391	2.756	0	50	CFAA	
CS[C@H](C)C(=O)NCc1c(F)cc(F)c(F)c1F	280690552	GHESWSHGLGSNQL-RXMQYKEDSA-N	281.274	2.611	0	50	CFAA	
CCS[C@@H]1CC[C@@H](NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C1	252669627	IDKJJYAJCQBDCA-QNSTZXKLSA-N	265.422	2.989	0	50	CFAA	
Cc1ccc(CNc2cc(C3CC(N)C3)ncn2)s1	219002823	OTWLFMKIFSXDPE-UHFFFAOYSA-N	274.393	2.663	0	50	CFAA	
Cc1ccc(F)cc1C(=O)N(C)CCc1c(C)n[nH]c1C	215353353	MHOWALTYQPDZQW-UHFFFAOYSA-N	289.354	2.789	0	50	CFAA	
O=C1OCCN1CCn1ccnc1-c1ccc(Cl)s1	71746143	UQAQXRFIZVKVEM-UHFFFAOYSA-N	297.767	2.717	0	50	CFAA	
COc1nc(C(=O)N2CCCCCO2)cc2ccccc12	329936924	LHATWKNZAGRQOG-UHFFFAOYSA-N	286.331	2.801	0	50	CFAA	
CN1CCC(CC(=O)N(C)Cc2cccc3[nH]ccc23)CC1	487614580	CLKZBHJQCLVMGA-UHFFFAOYSA-N	299.418	2.858	0	50	CFAA	
CSCCCNc1cc(C)nc2cc(C)nn12	72434893	HLTUTZXTGFEUBW-UHFFFAOYSA-N	250.371	2.511	0	50	CFAA	
O=S(=O)(c1ccccc1Cl)N1CCCCC1	39975215	CABJDLQIAQLYRF-UHFFFAOYSA-N	259.758	2.515	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/CN(C)CC(F)(F)F)C1	492839469	NBQJEFBFQWCHIW-GKUNOOHESA-N	292.345	2.541	0	50	CFAA	
COc1ccc(OC[C@H]2CCCN(c3cnccn3)C2)cc1	77422216	LZQQZVBEXJDXEQ-AWEZNQCLSA-N	299.374	2.781	0	50	CFAA	
CSCCC(=O)N(C)[C@@H](C)Cc1ncccc1C	223314465	UMBJUACDDSXCGF-LBPRGKRZSA-N	266.410	2.533	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@@H]2CCC[C@H]2C1	177020913	PDVZBKHQLKYDHG-UWVGGRQHSA-N	265.744	2.999	0	50	CFAA	
Nc1ccc(-c2nncn2Cc2ccccc2)cc1	40546438	CXQRPKZVZFRMSB-UHFFFAOYSA-N	250.305	2.576	0	50	CFAA	
O=C(CCc1ccoc1)N1CCCC[C@H]1c1ncc[nH]1	177630140	WPZVOQDTMFYFTH-ZDUSSCGKSA-N	273.336	2.689	0	50	CFAA	
Cc1c(C(=O)O)nnn1-c1ccc(C2CC2)cc1Cl	514287098	MPPXFIMRSPKELK-UHFFFAOYSA-N	277.711	2.805	0	50	CFAA	
O=C(O)[C@H](c1cc2ccccc2o1)N1CCSCC1	95360493	PQTXMGHEQVANSF-ZDUSSCGKSA-N	277.345	2.607	0	50	CFAA	
O=C(NC[C@H]1CCCCCN1)Nc1cc(F)ccc1F	97742954	XWYDOBCGGPGEJT-LLVKDONJSA-N	283.322	2.619	0	50	CFAA	
CCn1ccnc1[C@@H]1CCCN(C(=O)c2ccco2)C1	91915478	CFTCOAAWKZHBGM-GFCCVEGCSA-N	273.336	2.516	0	50	CFAA	
O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2O	95495593	XKHOADPTSKGPMJ-UHFFFAOYSA-N	254.245	2.639	0	50	CFAA	
CNC(=O)C(C)(C)N(C)Cc1ccc([C@@H]2CCCO2)s1	243932126	BTCWSRHACSYRTJ-LBPRGKRZSA-N	296.436	2.556	0	50	CFAA	
O=C(CCN1CCC[C@@H]1c1ccco1)Nc1nccs1	240662542	PLZDPSMMNNTGGU-LLVKDONJSA-N	291.376	2.902	0	50	CFAA	
CCCC[C@H](NS(=O)(=O)CCC)c1cccnc1	534647227	AFLUPCUQJDIIRX-ZDUSSCGKSA-N	270.398	2.642	0	50	CFAA	
COCC1(CNC(=O)c2ccc(OC)cc2C)CCC1	282748299	UMWHQKKYBVHMIY-UHFFFAOYSA-N	277.364	2.550	0	50	CFAA	
Cc1cccc([C@@H](NC(=O)CCCc2cn[nH]c2)C2CC2)n1	299786861	UJLVBXMGUWRHOR-KRWDZBQOSA-N	298.390	2.703	0	50	CFAA	
Cc1nc(NCCc2noc(C3CC3)n2)nc2c1CCCC2	825268988	HOXDFYSLVFIIBN-UHFFFAOYSA-N	299.378	2.579	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1noc(-c2ccccc2)n1	670465556	GNDYSNKPTDGTCN-FICVDOATSA-N	299.374	2.878	0	50	CFAA	
COC(=O)c1scc(-c2ccccc2F)c1N	67172777	VCVCSNZCXBQSEL-UHFFFAOYSA-N	251.282	2.923	0	50	CFAA	in-vitro
Cc1ccc(C)c(OCCN(C)Cc2nnc(C)o2)c1	244735071	NSQZVTFBYIJKNG-UHFFFAOYSA-N	275.352	2.506	0	50	CFAA	
CC(C)(C)c1nc2c(Br)ncc(O)c2o1	66054421	SHNYASFYGGUUPQ-UHFFFAOYSA-N	271.114	2.988	0	50	CFAA	in-vitro
O=C(Nc1cccc(C(F)(F)F)c1)c1ncccn1	72441627	NYXODSOCTAHREQ-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
Cn1ccc(/C=C/C(=O)N2C[C@H]3CCCC[C@H]3C2)c1	408514444	ATZFXPAGBHLACW-JRIJJQDJSA-N	258.365	2.687	0	50	CFAA	
CN(C)c1noc(C[C@@H]2CCCc3ccccc32)n1	170678496	UDMJXBNZXUTCKI-LBPRGKRZSA-N	257.337	2.798	0	50	CFAA	
Cc1ccc(-c2nnc([C@H](C)Nc3cnn(C)c3)o2)cc1	186164981	LHDOWLMSCVZPTR-NSHDSACASA-N	283.335	2.952	0	50	CFAA	
Cc1[nH]nc(C(F)(F)F)c1C(=O)NCC(C)(C)C	673736856	VYMSPTSZGTXCDO-UHFFFAOYSA-N	263.263	2.513	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1CCCc2nc[nH]c21	585122598	FTTDYWYVPWLTSK-CIQGVGRVSA-N	273.380	2.730	0	50	CFAA	
CSC[C@@H](C)C(=O)NCc1cc(C)nc(Cl)c1	585130596	VYUANLUEPBLHHM-MRVPVSSYSA-N	272.801	2.659	0	50	CFAA	
Cc1cc(NC(=O)C[C@@H]2CCCC(=O)N2)ccc1Cl	654248608	LSVBCWBWTKWHQF-JTQLQIEISA-N	280.755	2.646	0	50	CFAA	
Cc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)O)cc1	230556	ARAHNWZKHSPTJJ-XNTDXEJSSA-N	299.301	2.990	0	50	CFAA	
CCc1cnc(C)nc1NCC1(COC)CCCC1	1529125713	YMXPTQAFXLMTMT-UHFFFAOYSA-N	263.385	2.966	0	50	CFAA	
COc1nc(NCc2ccc3c(c2)CCCO3)ncc1F	1772702644	SYRYKOMKVMXTTC-UHFFFAOYSA-N	289.310	2.561	0	50	CFAA	
CCOc1ccc(CNC[C@@H]2CCCO2)cc1OCC	5019244	FDKYOYPHYGFWCC-AWEZNQCLSA-N	279.380	2.753	0	50	CFAA	
CN1CCC[C@H](OC(=O)c2ccccc2Br)C1	5445311	MTBWTESSKIGQPL-JTQLQIEISA-N	298.180	2.700	0	50	CFAA	
COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(C)C	11614103	YAUTYOOOMBYZJI-UHFFFAOYSA-N	285.409	2.679	0	50	CFAA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCCC1	12380366	LPKQDPYKLNDMRR-SNVBAGLBSA-N	253.729	2.730	0	50	CFAA	
COc1ccc(/C=C/c2nn3c(C)nnc3s2)cc1	4487519	RUVAGDSPIWRKAR-VMPITWQZSA-N	272.333	2.673	0	50	CFAA	
CC[C@@]12COC(=O)N1CCN(Cc1cccc3[nH]ccc13)C2	1857666893	CLSBOUVRCHKAFP-QGZVFWFLSA-N	299.374	2.585	0	50	CFAA	
C[C@@H](NC(=O)c1ccn2nccc2c1)C1=CCCCC1	1857733787	YLXYZTUDPXGDSC-GFCCVEGCSA-N	269.348	2.953	0	50	CFAA	
CC(=O)Nc1ccc(C)cc1-c1nc2ccccc2[nH]c1=O	4320257	KCMPJOZYLYPREI-UHFFFAOYSA-N	293.326	2.857	0	50	CFAA	
CC(C)Oc1ccc(Cl)cc1C(=O)N1CCC[C@@H](N)C1	157743429	UOWXMYFOEYYYGP-GFCCVEGCSA-N	296.798	2.691	0	50	CFAA	
Cc1ccccc1C1CC(N(C(=O)[C@H](C)CN)C2CC2)C1	262508279	JHJGKOOKRIUVPU-VQCLRJIVSA-N	286.419	2.827	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CCO[C@H]2C2CC2)n(C(C)(C)C)n1	906390126	ZCOHXBYFRWOQFW-OCCSQVGLSA-N	291.395	2.700	0	50	CFAA	
CC(C)c1ccc(CN(C)C(=O)C23CC(CO2)C3)cc1	1875281466	CESSUPCIXNRSCJ-UHFFFAOYSA-N	273.376	2.947	0	50	CFAA	
COc1cc(Cl)ccc1CN[C@@H]1CCOC[C@@H]1F	1875328840	OKWIFEHUJBPWSM-NWDGAFQWSA-N	273.735	2.565	0	50	CFAA	
O=C(c1nccc2c1[nH]c1ccccc12)N1CCCC1	1875320010	CHGIPZFTZWVYIU-UHFFFAOYSA-N	265.316	2.952	0	50	CFAA	
C[C@H]1CN(CCC(=O)Nc2ccccc2Cl)C[C@@H](C)O1	13425534	ZYEQBWIZWOSDMQ-TXEJJXNPSA-N	296.798	2.778	0	50	CFAA	
O[C@H]1CC[C@H](Nc2ccc(Br)cn2)CC1	252707325	WUYNQWGDFSQRNB-MGCOHNPYSA-N	271.158	2.560	0	50	CFAA	
COc1ccc([C@H]2CCCN2Cc2cc[nH]n2)cc1	155152583	ARKKPMNQKIEQKW-OAHLLOKOSA-N	257.337	2.755	0	50	CFAA	
Cc1cnc(CNCCCOC2CCCCC2)o1	630095384	CXMMRTYBVHVROY-UHFFFAOYSA-N	252.358	2.812	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)CN1Cc1cscn1	95523571	SMDJAHIGQDDIJZ-GFCCVEGCSA-N	258.346	2.659	0	50	CFAA	
COCC[C@@H]1CN(CCCCc2ccccc2)CCO1	670458848	VADADAHHBJRHPW-QGZVFWFLSA-N	277.408	2.747	0	50	CFAA	
Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1cccnc1	2049295108	DWPKXQFOGUNIMX-UHFFFAOYSA-N	299.355	2.813	0	50	CFAA	
CCOC(=O)c1c(NC(=O)OC)sc2c1CCCC2	121468	LXBRUXWSQWLREU-UHFFFAOYSA-N	283.349	2.982	0	50	CFAA	
O=C(O)COc1c(-c2ccco2)oc2ccccc2c1=O	151191	ZXJRGRROEBDZEA-UHFFFAOYSA-N	286.239	2.516	0	50	CFAA	
CCc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1	279698	SNNHVUDPIOPIPM-UHFFFAOYSA-N	252.321	2.874	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(Cl)s1)[C@@H]1CCCO1	1052178	XFKZUYGPQMBHEA-SFYZADRCSA-N	259.758	2.699	0	50	CFAA	
C[C@@H]1CCc2c(sc3ncnc(N4CCOCC4)c23)C1	2477797	WYUXRKUQROPDTO-SNVBAGLBSA-N	289.404	2.653	0	50	CFAA	
COCCCNCCOCCOc1c(C)cc(C)cc1C	2981003	QGBONAIMYCOYIQ-UHFFFAOYSA-N	295.423	2.633	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)c2cccs2)c1C	6402771	CRFPQJOACGUIIY-UHFFFAOYSA-N	288.372	2.733	0	50	CFAA	
Fc1cccc(Cl)c1CNCC1CCNCC1	10434640	RIFUUTZSXYOLCJ-UHFFFAOYSA-N	256.752	2.568	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCC[C@@H](C)C2)c(C)c1	3564653	GYFVKUMAGMSRMA-CYBMUJFWSA-N	260.381	2.974	0	50	CFAA	
CN(CCc1ccccn1)c1cc(N2CCCCC2)ncn1	65533922	VMEAGWAEMXYSFP-UHFFFAOYSA-N	297.406	2.541	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)NC[C@@H](O)c1ccc2ccccc2c1	229613057	BYUHZTVEHYPHPU-HFBAOOFYSA-N	284.359	2.581	0	50	CFAA	
CC(C)Cc1ccc([C@H](C)C(=O)N2CCOCC2)cc1	437213	UCVMDVRIIAHPGK-AWEZNQCLSA-N	275.392	2.847	0	50	CFAA	
COC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C1CC1	2732025	KLBGPEIATSXFQL-LURJTMIESA-N	262.231	2.513	0	50	CFAA	
CCc1ccc(CN(C)CN2C(=O)C[C@H](C)[C@H]2C)cc1	230164388	OXJLGRMMURWXKF-UONOGXRCSA-N	274.408	2.895	0	50	CFAA	
CC(C)(COCc1ccccc1)NC(=O)c1ccc[nH]1	253397292	LBTWSQWWZGSSRK-UHFFFAOYSA-N	272.348	2.740	0	50	CFAA	
COc1ccc(CN2CCCC[C@H]2c2nc[nH]n2)cc1F	121720822	WTRPEJRPSQNCPI-ZDUSSCGKSA-N	290.342	2.680	0	50	CFAA	
COc1ccc(CN2CCC(c3ncncc3C)CC2)cn1	215022711	MTCKBBPPCZKQLA-UHFFFAOYSA-N	298.390	2.568	0	50	CFAA	
Cc1cc(NC[C@H](C)n2ccnc2)n2nc(C)c(C)c2n1	72411131	LXXRBSVTWBJIMS-NSHDSACASA-N	284.367	2.524	0	50	CFAA	
c1coc(-c2nc3ncc4c(n3n2)CCCCC4)c1	71385431	NZJBBDWUGNUSGU-UHFFFAOYSA-N	254.293	2.653	0	50	CFAA	
O=C(c1ccc2[nH]ccc2c1)N1CCC(c2cnc[nH]2)CC1	378078172	NXAQFXFUPZLHKK-UHFFFAOYSA-N	294.358	2.911	0	50	CFAA	
CC1CCN(CCCc2noc([C@H]3CC[C@H](C)O3)n2)CC1	129336677	XJQXPNCHVRDTNE-UONOGXRCSA-N	293.411	2.974	0	50	CFAA	
C[C@@H](NCC[C@@H]1C[C@H]1c1ccccc1)c1ncn(C)n1	606446098	KFVQSQANLJWQKQ-YUELXQCFSA-N	270.380	2.660	0	50	CFAA	
O=C(c1cnn2c1CCCC2)N1CCC[C@H]1c1ccccn1	72153568	ZBAJOOGSPAVYLD-INIZCTEOSA-N	296.374	2.592	0	50	CFAA	
COc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)cc1C	41095225	PIONWVIWPJLKSX-RISCZKNCSA-N	297.420	2.861	0	50	CFAA	
OC[C@H](Cc1ccsc1)Cn1ccnc1-c1ccncc1	82100020	WHNGZZSYAOZNDZ-CQSZACIVSA-N	299.399	2.858	0	50	CFAA	
CO[C@H](C)CN(C)CCC(=O)c1ccc(Cl)cc1	380663505	BGIQUSGIIJYBBF-LLVKDONJSA-N	269.772	2.880	0	50	CFAA	
COc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)cc1C	41095216	PIONWVIWPJLKSX-SMDDNHRTSA-N	297.420	2.861	0	50	CFAA	
C[C@@H](Cn1cnc(-c2ccccc2)c1-c1ncc[nH]1)C(=O)O	91382168	AVJKHPJWSLKYTP-NSHDSACASA-N	296.330	2.661	0	50	CFAA	
O=C1c2ccccc2[C@@H](O)N1Cc1c[nH]c2ccccc12	334163124	MCIGHBAQPXWSDJ-MRXNPFEDSA-N	278.311	2.815	0	50	CFAA	
O=C(NCCCCc1ccccn1)[C@@H]1CC=CCC1	244718708	LPNRBSIDBZIGLK-CQSZACIVSA-N	258.365	2.877	0	50	CFAA	
CNC[C@H]1CCN(C(=O)c2cc3cccc(Cl)c3o2)C1	299740306	YGCMQZYLYWLDJB-SNVBAGLBSA-N	292.766	2.768	0	50	CFAA	
CCc1cnccc1C(=O)Nc1ccnn1C(C)(C)C	183123704	XPUPZVVVUXOIEY-UHFFFAOYSA-N	272.352	2.848	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]2(CC[C@H](O)C2)C1	606301579	MMBMNROEWAATPC-SMDDNHRTSA-N	255.358	2.549	0	50	CFAA	
Cc1cccc(Cl)c1OCCN1C[C@@H]2CC[C@H](C1)[C@H]2N	534661977	COMBOSVDOBSZQN-AGGWBTHJSA-N	294.826	2.696	0	50	CFAA	
CC(C)[C@H](NC(=O)c1ccsc1)c1nccn1C	534580325	QSXYZVJJTPZRDS-NSHDSACASA-N	263.366	2.609	0	50	CFAA	
COc1ccc2cc(-c3cc[nH]n3)ccc2c1CC(=O)O	534665554	KEYYYPZFYXFYDU-UHFFFAOYSA-N	282.299	2.866	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)c1ccco1	12844893	FOILTDXLWZLTAA-UHFFFAOYSA-N	267.288	2.777	0	50	CFAA	
C=CC(=O)Nc1ccc(CN(C(C)=O)C(C)C)cc1	1336675415	GDFNBWGLIWJXQL-UHFFFAOYSA-N	260.337	2.568	0	50	CFAA	
O=C(O)c1csc(CN2C[C@@H](C3CC3)C[C@H]2C2CC2)n1	1551398368	YJHYFEMIULCLBG-AAEUAGOBSA-N	292.404	2.852	0	50	CFAA	
Cc1cc(CC(=O)Nc2ccc3scnc3c2)on1	952871889	FWRMXHMUXUDCKG-UHFFFAOYSA-N	273.317	2.774	0	50	CFAA	
Cc1cccc(-c2cccc(C(=O)N3CC[C@H](O)C3)c2)c1	885939243	ZCRUKXPMABGUQL-KRWDZBQOSA-N	281.355	2.869	0	50	CFAA	
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(O)cc1F	1463956451	SBUQJZCYSTYMDD-UHFFFAOYSA-N	299.305	2.680	0	50	CFAA	
FC(F)c1nnc2ccc(N[C@@H]3CC=CCC3)nn12	269030748	ILENMFUKIUCKEH-MRVPVSSYSA-N	265.267	2.583	0	50	CFAA	
CC1(C)CCc2nc(NC(=O)c3ccccn3)ncc2C1	278299030	ADKDCTATCKKMMU-UHFFFAOYSA-N	282.347	2.639	0	50	CFAA	
CC(=O)N[C@H]1CCCN(C[C@H](C)c2ccc(F)cc2)C1	170602984	FFWLPXVTHTUGHH-LRDDRELGSA-N	278.371	2.530	0	50	CFAA	
CCC(CC)(CC)CNc1cccc(S(N)(=O)=O)c1	170612407	ATZZPNSTKCATCM-UHFFFAOYSA-N	284.425	2.962	0	50	CFAA	
COc1ccc(CC[S@@](=O)Cc2ncc(C)s2)cc1	170610933	QNZJPURFGMJSAD-LJQANCHMSA-N	295.429	2.952	0	50	CFAA	
CNC(=O)CC1CCN(C[C@@H]2C(C)=CCC[C@H]2C)CC1	170604351	XFFCTUFNVLGGLL-GDBMZVCRSA-N	278.440	2.827	0	50	CFAA	
COC(=O)[C@H]1CCCN1c1ncnc2c1oc1ccccc12	170603355	LLFINPQVBICZMQ-LLVKDONJSA-N	297.314	2.518	0	50	CFAA	
O=C(NCc1nnc(C2CC2)o1)Nc1ccccc1Cl	170613453	LMPOKWZQPGNNDG-UHFFFAOYSA-N	292.726	2.922	0	50	CFAA	
CCC(=O)N1C[C@]2(C)CN(Cc3ccccc3)C[C@]2(C)C1	705930641	BDECKZMISXMLCA-HDICACEKSA-N	286.419	2.767	0	50	CFAA	
CC1(COC(=O)[C@@H]2CCC[C@@H](C(F)(F)F)C2)COC1	727048445	SYARZTNCLZJZDF-NXEZZACHSA-N	280.286	2.935	0	50	CFAA	
Cc1nc(Cl)cc(N2CCS[C@H]3CC[C@H]32)n1	585098931	SKQDWLCIQJBULF-BDAKNGLRSA-N	255.774	2.523	0	50	CFAA	
O=C(NCC[C@@H]1CCCO1)c1coc2ccc(F)cc12	648725815	FZSMXHSFAPFMEP-NSHDSACASA-N	277.295	2.871	0	50	CFAA	
CCn1ccnc1CNC(=O)NCc1ccc2occc2c1	661261659	JRFBIWVBMRLJAS-UHFFFAOYSA-N	298.346	2.649	0	50	CFAA	
O=C1CC[C@]2(C(=O)O)CCCC=C2N1c1ccccc1	575444791	PJRKIURAXSIASD-MRXNPFEDSA-N	271.316	2.952	0	50	CFAA	
OC[C@@H](O)CSCc1ccc(Cl)c(Cl)c1	86660184	XWTWOORCNNLVOU-MRVPVSSYSA-N	267.177	2.580	0	50	CFAA	
COc1coc(CN2[C@@H](C)CCCC2(C)C)cc1=O	1615572655	ZXIJMLQIPXOGQX-NSHDSACASA-N	265.353	2.801	0	50	CFAA	
Cc1cc(-n2cccn2)ccc1CNc1nnc(C)c(C)n1	1652299848	BTEQHUMVWGOXIP-UHFFFAOYSA-N	294.362	2.595	0	50	CFAA	
O[C@@H]1CN(CC2CCC2)C[C@H]1Cc1ccnc2ccccc12	1704298859	KUEMWPQMHJGQSB-VQIMIIECSA-N	296.414	2.870	0	50	CFAA	
CC1(C)C[C@H]1c1nnc2n1-c1ccccc1COC2	1772805339	LFFLSOUZESWUEE-NSHDSACASA-N	255.321	2.811	0	50	CFAA	
C[C@@H]1SCCn2c(CCc3nc4ccccc4[nH]3)nnc21	1775981913	DTYRRMQXTWSNHX-JTQLQIEISA-N	299.403	2.747	0	50	CFAA	
Cn1nnc2cc(-n3ccnc3-c3cccc(O)c3)ccc21	1772819417	UADOSZJVLNGTDC-UHFFFAOYSA-N	291.314	2.527	0	50	CFAA	
COc1ccc(CCN2Cc3ccc(N)cc3C2)cc1	11731115	NDPWUABRZQKYPC-UHFFFAOYSA-N	268.360	2.836	0	50	CFAA	
Brc1cccc(OCC2CCNCC2)c1	14631436	RPJFQFJFHFOLHJ-UHFFFAOYSA-N	270.170	2.828	0	50	CFAA	
Cc1ccccc1CN1CCN(Cc2cccnc2)CC1	19781621	FKVFSKRYHZIJNA-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
COc1cc(OC)cc(-c2nccn2[C@@H]2CC[C@@H](N)C2)c1	1857696923	QYAIPHNWAIWQJK-CHWSQXEVSA-N	287.363	2.620	0	50	CFAA	
Oc1cncc(-c2ccccc2OCCn2ccnc2)c1	1875245969	VGOXEMFGNQIJNR-UHFFFAOYSA-N	281.315	2.730	0	50	CFAA	
CCCCN(CCCC)C(=O)c1cnc2cccnn12	408524223	YXBOGBZYZRAARJ-UHFFFAOYSA-N	274.368	2.772	0	50	CFAA	
COC(=O)c1ccc(COc2ccccc2C=O)cc1	3885106	USZUSRQZXDALNJ-UHFFFAOYSA-N	270.284	2.865	0	50	CFAA	in-vitro
CO[C@]1(C)C[C@H](NC(=O)C(C)(C)c2ccccn2)C1(C)C	252483912	FKXWGARFEKNVQU-SUMWQHHRSA-N	290.407	2.679	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H](C(=O)Nc1nccn1C1CC1)O2	839939727	WEAFITRQKBVPKE-HNNXBMFYSA-N	297.358	2.859	0	50	CFAA	
O=C(N1CCCC1)N1CCC([C@H](O)c2ccccc2)CC1	914463301	TXKTYNXOSBNNHP-MRXNPFEDSA-N	288.391	2.648	0	50	CFAA	
CC/C=C1/CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)C1	1875297584	XPFKJVPEAHLYKN-FSLNANRNSA-N	289.379	2.614	0	50	CFAA	
COc1cccc2cc(OC[C@@H]3C[N@]3C3CCC3)cnc12	1875380119	FVAUSMUVTKLLJB-IFXJQAMLSA-N	284.359	2.859	0	50	CFAA	
Cc1ccc(C)c(C(=O)N(C[C@@H](C)C(=O)O)C2CC2)c1	237371266	YLRUGTCWKZUKSY-GFCCVEGCSA-N	275.348	2.629	0	50	CFAA	
CCSc1cccc(NC(=O)[C@@H]2CCCCN2)c1	253431727	HZEBDIKSZSDKBX-ZDUSSCGKSA-N	264.394	2.879	0	50	CFAA	
Cc1c(CN(C)CCCc2ccccc2)cnn1C	65501102	HFUBDLIUTZOCOD-UHFFFAOYSA-N	257.381	2.793	0	50	CFAA	
COC(=O)c1ccc(Br)c(OC)c1C	88613752	DPPPRTUMXZNOTJ-UHFFFAOYSA-N	259.099	2.553	0	50	CFAA	in-vitro
CC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)oc1C	58438	ZRUWUZPMRKNAPR-UHFFFAOYSA-N	287.271	2.741	0	50	CFAA	
O=C(c1cc(O)ccc1O)c1coc2ccc(O)cc12	54918	UEKVXBPOFPTXNZ-UHFFFAOYSA-N	270.240	2.781	0	50	CFAA	biogenic
Cn1c(N)c(-c2nc3ccccc3[nH]2)sc1=S	1424493	ZAKGTERUYUKWER-UHFFFAOYSA-N	262.363	2.942	0	50	CFAA	
O=C(c1ccc(F)cc1)c1csc([C@@H]2CCCN2)n1	148097368	KJHJNQXMVPGKDO-NSHDSACASA-N	276.336	2.938	0	50	CFAA	
Cn1nccc1-c1nnc2n1CC[C@@H](c1ccccc1)CC2	2100548047	TURUXMLUVUXKTA-AWEZNQCLSA-N	293.374	2.799	0	50	CFAA	
CC(=O)c1sccc1I	334119	ZLAYWIOYHXDYKT-UHFFFAOYSA-N	252.076	2.555	0	50	CFAA	
O=C(c1ccccc1)c1cn(-c2cc(F)ccc2F)nn1	2325853845	DFZLBGCHBHKJEI-UHFFFAOYSA-N	285.253	2.777	0	50	CFAA	
O=C(O)COc1cncc(-c2ccnc3ccccc23)c1	2325875657	YVZTWTRUEAZTHP-UHFFFAOYSA-N	280.283	2.760	0	50	CFAA	
COc1cccc(-c2nc(-c3cccnc3)no2)c1O	111686870	LOYHECWDNONEMK-UHFFFAOYSA-N	269.260	2.513	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(C)C)cc1	42889	DLRFGDPJTBWVHS-AWEZNQCLSA-N	288.347	2.611	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H](C)C1	201445	DJQARZCZCLCJFV-CJNGLKHVSA-N	261.365	2.949	0	50	CFAA	
COc1ccc(CCC(=O)NCCc2ccc(O)cc2)cc1	405562	QRCAYPBWJRZPBU-UHFFFAOYSA-N	299.370	2.692	0	50	CFAA	
Cn1[nH]c(=Nc2cccc(-n3cccn3)c2)c2ccccc21	2356148451	XQQARNIFJRKKNF-UHFFFAOYSA-N	289.342	2.925	0	50	CFAA	
Cc1cccc(C)c1NC1=NS(=O)(=O)c2ccccc21	4821477	OWTYYLKQNYPPKC-UHFFFAOYSA-N	286.356	2.864	0	50	CFAA	
Cc1nsc(NC(=O)N[C@@H](C)c2cccs2)n1	55089254	NPZUSJWXFHQUDC-LURJTMIESA-N	268.367	2.791	0	50	CFAA	
O=C(CCc1nc(-c2ccco2)no1)Nc1ccccc1	9699765	NCFNCWKZFWGRCW-UHFFFAOYSA-N	283.287	2.901	0	50	CFAA	
Cc1ccc(C(=O)N2CC(=O)Nc3ccccc32)c(C)c1	57390726	PRBOXVINVPZYPM-UHFFFAOYSA-N	280.327	2.902	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@@H](O)[C@H]2O	100891776	PROQIPRRNZUXQM-HVKXIDHRSA-N	288.387	2.580	0	50	CFAA	endogenous,in-man
Cc1ccc([C@@H](O)CNC(=O)C[C@@H](C)c2ccncc2)cc1	133629096	CQRWUVUUIRVSKG-PBHICJAKSA-N	298.386	2.733	0	50	CFAA	
CC[C@@H](Nc1cc(OC)ncn1)c1nccs1	65464237	DWLFVCCEPRHDFE-MRVPVSSYSA-N	250.327	2.505	0	50	CFAA	
Cc1cccc(C)c1OCCN(C)C[C@@H]1CCOC1	178363851	LLZXZZHUVYZZGJ-HNNXBMFYSA-N	263.381	2.651	0	50	CFAA	
CC(C)=CCN1CCN(C[C@@H](O)c2ccccc2)[C@@H](C)C1	229375949	CXGMBLZHGUTSOL-FUHWJXTLSA-N	288.435	2.692	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccsc1	2389093	ASXVJQPFJWSOQX-VIFPVBQESA-N	271.338	2.789	0	50	CFAA	
CCNC(=O)n1nccc1[C@H](C)Oc1ccccc1	3016403	WFUADBQGTIVVJE-NSHDSACASA-N	259.309	2.601	0	50	CFAA	
O=C(CN1CCc2ccccc2C1)N1CCc2ccccc21	35535095	YDOLWJGGSBXITL-UHFFFAOYSA-N	292.382	2.634	0	50	CFAA	
Cc1noc(C(C)(C)NC(=O)c2cccc3[nH]ccc23)n1	253422859	DIOJORZIPAQVFF-UHFFFAOYSA-N	284.319	2.524	0	50	CFAA	
C[C@H]1CN(c2ccncc2Cl)C[C@]2(CCCOC2)O1	253424807	HOFYJEDVKMCTEX-FZMZJTMJSA-N	282.771	2.509	0	50	CFAA	
CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(C(C)C)cc1	219326715	DCDNXXCPLPFIFM-HZPDHXFCSA-N	291.391	2.734	0	50	CFAA	
O=C(NC(CF)CF)N[C@@H]1C[C@H]1c1ccc(Cl)cc1	454887105	HXDZXLZWVKMFPL-NWDGAFQWSA-N	288.725	2.803	0	50	CFAA	
C[C@@H](Cc1ccc2c(c1)OCO2)CN(C)C1CCOCC1	215170017	IGMVWZAUHAJIDE-ZDUSSCGKSA-N	291.391	2.705	0	50	CFAA	
CCc1cc(NCc2c(C)n[nH]c2C)n2nc(C)c(C)c2n1	72407463	TYMFRLLFNCEGIO-UHFFFAOYSA-N	298.394	2.861	0	50	CFAA	
Cc1nc(N(C)C/C=C/c2ccccc2)c2cnn(C)c2n1	72151290	NJJGJUIFIPKTKD-JXMROGBWSA-N	293.374	2.821	0	50	CFAA	
Cc1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)n1C	157810746	HDAJDRDOXYYIRR-UHFFFAOYSA-N	286.331	2.603	0	50	CFAA	
CC(C)C[C@H](CNCc1ccnn1C1CCCC1)C(=O)O	263106489	XVFOXWTUOLMVSL-CYBMUJFWSA-N	293.411	2.835	0	50	CFAA	
CCCCc1nc(CN2CC(c3ccncc3)C2)c[nH]1	72161392	IUJXSRSCYFQPLJ-UHFFFAOYSA-N	270.380	2.747	0	50	CFAA	
CC(C)[C@@H]1C[C@H]1NC(=O)c1coc(=O)c2ccccc12	335074312	BLJZXJVNFBQEKW-GXTWGEPZSA-N	271.316	2.567	0	50	CFAA	
CCc1nc(CNC[C@@H]2CSCCS2)cs1	129892743	WMPOTTWLSVHFBF-SNVBAGLBSA-N	274.480	2.644	0	50	CFAA	
Cc1ccc(C2(C(=O)NCCC[C@H]3CCOC3)CC2)cc1	220090361	RBYWAHRHTXSYMT-HNNXBMFYSA-N	287.403	2.960	0	50	CFAA	
Cc1nnc2ncc(-c3ccc([C@H](C)N(C)C)cc3)cn12	426519304	RYEBSZIVDGLQNV-NSHDSACASA-N	281.363	2.722	0	50	CFAA	
C[C@H](N[C@@H](c1ccc(F)cc1)C1CCC1)C(=O)O	237529964	XBXHBQCLLQPWKJ-TVQRCGJNSA-N	251.301	2.730	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)[C@H](CC(C)C)n1cccc1	334160309	AWRZSCOGKGAYJC-CVEARBPZSA-N	291.439	2.676	0	50	CFAA	
O=C(NCCSCc1ccccc1)[C@@H]1CCCCO1	97570937	YKBYVNQACRURON-AWEZNQCLSA-N	279.405	2.605	0	50	CFAA	
CC(C)c1cc(C(=O)Nc2ccnn2C(C)C)cc(O)n1	180721846	WEVINYAXXMXLGQ-UHFFFAOYSA-N	288.351	2.940	0	50	CFAA	
N[C@H]1[C@H]2CC[C@@H]1CN(CCCCOc1ccccc1)C2	534646478	ONDNGZKNMXMELU-SCAQPMJSSA-N	274.408	2.515	0	50	CFAA	
CC[C@H](C)c1ccc(-c2nc(C(=O)O)nn2C)cc1	534587885	HNCCEFOCOGTHEY-VIFPVBQESA-N	259.309	2.694	0	50	CFAA	
Oc1cc(F)c(OC(F)F)cc1Br	263624781	UCYXPWDIMHOZKA-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N2CCC3(CCCC3)C2)c1C	584897072	AWTGSIHTATUWNA-UHFFFAOYSA-N	275.396	2.752	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2C2CCCC2)o1	132708360	IPGKCWQFRSRSSD-LLVKDONJSA-N	277.320	2.773	0	50	CFAA	
CCCSc1ccc(NC(=O)C2(C(=O)O)CC2)cc1	952987385	NIQHCGDFJGKVLW-UHFFFAOYSA-N	279.361	2.992	0	50	CFAA	
CCn1ncnc1CN(C/C=C/c1ccccc1)C1CC1	952972934	WSIOMCVWZZPRHN-RMKNXTFCSA-N	282.391	2.976	0	50	CFAA	
O=C(NCCOC1CCCCCC1)c1ncncc1Cl	170021169	IYMMOLNCRZPUHH-UHFFFAOYSA-N	297.786	2.599	0	50	CFAA	
CC[C@@H](SC)C(=O)N1CCc2ccc(N(C)C)cc2C1	170610602	QLXGTBCJKJEGCU-OAHLLOKOSA-N	292.448	2.779	0	50	CFAA	
Cn1cc(C(=O)NCc2cccc(F)c2)c(-c2ccoc2)n1	582161672	XPBAJGYWZLZXBD-UHFFFAOYSA-N	299.305	2.749	0	50	CFAA	
C=Cn1cc(CN[C@H](c2ccccc2)[C@@H]2CCCO2)cn1	194270235	HAJROOKZDPAAQV-DLBZAZTESA-N	283.375	2.994	0	50	CFAA	
O=C(NC[C@H](O)c1ccccc1)c1cccc2c1CCC2	194367033	BUYUXCWKEDRBML-KRWDZBQOSA-N	281.355	2.639	0	50	CFAA	
CC[C@@H](C)C[C@@H](NC(=O)c1ccoc1C1CC1)C(=O)OC	566261310	DOAUUEDPGLAKIR-ZWNOBZJWSA-N	293.363	2.865	0	50	CFAA	
Cc1cccc(C)c1C(=O)N[C@@H]1Cc2ccccc2[C@H]1N	1615001623	XUHLMQXWSSXAIO-NVXWUHKLSA-N	280.371	2.658	0	50	CFAA	
CNC(=O)c1ccc(-c2sc(N(C)C)nc2C)cc1C	1616036576	YDLVVUJZVXMEIX-UHFFFAOYSA-N	289.404	2.853	0	50	CFAA	
COc1ccc(O[C@@H](C)C(=O)N2CCCCCC2)cc1	514497	YHEUSAUIPMTOFW-ZDUSSCGKSA-N	277.364	2.865	0	50	CFAA	
CC1=C(C(=O)NC2(c3ccccc3Cl)CC2)OCCO1	1506408506	SVMATOVERICGLN-UHFFFAOYSA-N	293.750	2.724	0	50	CFAA	
CC[C@H](C)n1nc(C)cc1NC(=O)C(C)(C)OC	1529105513	DTELNVVODXVVDX-JTQLQIEISA-N	253.346	2.526	0	50	CFAA	
COCCN1CC[C@@H](CNc2cc(C)c3ccccc3n2)C1	1529120628	GJUFSURICZCZTD-HNNXBMFYSA-N	299.418	2.923	0	50	CFAA	
CCc1cnc(C)nc1NCc1cnc2ccccn12	1529187293	RCQONBXIYFWERX-UHFFFAOYSA-N	267.336	2.607	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)c(C)c1C	11614053	GDGCEZUJINBHFI-JTQLQIEISA-N	285.409	2.779	0	50	CFAA	
Cn1c(S)nnc1Cc1ccc2c(c1)CCC(C)(C)O2	12407721	OUTAANJZLPXNOL-UHFFFAOYSA-N	289.404	2.798	0	50	CFAA	
OCc1ccc(OCCCCN2CCCCC2)cc1	16489069	IEUWZVFRRHVYGI-UHFFFAOYSA-N	263.381	2.824	0	50	CFAA	
Cc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1	19850796	LRAIVZSSYJVWOC-SFHVURJKSA-N	266.388	2.990	0	50	CFAA	
CCOC(=O)Cc1cccc(CNC(=O)OC(C)(C)C)c1	204921027	GHWJDEHLIUAPCS-UHFFFAOYSA-N	293.363	2.817	0	50	CFAA	
COc1cccc(/C=C/c2cccc[n+]2C)c1OC	4582949	UQGWGMOPXYQKHH-ZHACJKMWSA-N	256.325	2.699	0	50	CFAA	
Cc1[nH]nc(-c2ccccc2)c1-c1ncnn1[C@H]1CCOC1	1857671394	VZNCDPNUJBOXGP-ZDUSSCGKSA-N	295.346	2.605	0	50	CFAA	
C[C@]1(c2nc(-c3n[nH]c(C4CC4)n3)no2)CC=CCC1	333256124	SYEZTOVJPUEULX-AWEZNQCLSA-N	271.324	2.730	0	50	CFAA	
Cc1ccsc1[C@H]1C[C@H]1C(=O)N1CCCC[C@@H]1C(=O)O	237797094	SZWFZBXWTXBMSY-QJPTWQEYSA-N	293.388	2.626	0	50	CFAA	
COc1ccc(-c2cccc(CC(=O)O)c2)c(OC)c1	144280145	FIISYBODUXESBY-UHFFFAOYSA-N	272.300	2.998	0	50	CFAA	
O=C(c1cnn(C2CCC2)c1)N1CC[C@@H](c2ccccn2)C1	935807565	YOKOWKPYNAHKNG-CYBMUJFWSA-N	296.374	2.633	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC[C@H]2CC[C@@H](C)O2)c1	128052826	DJTALOJVMYTTGH-MBNYWOFBSA-N	279.380	2.922	0	50	CFAA	
Cc1nc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)oc1C	253086000	AFQUIHWXSHJAPV-RBSFLKMASA-N	278.396	2.807	0	50	CFAA	
C[C@H]1C[C@H](C(=O)O)CN(c2cccc(C(F)(F)F)n2)C1	263183308	KLLQXUCSLFHRJF-IUCAKERBSA-N	288.269	2.647	0	50	CFAA	
C[C@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1	166	KVHHQGIIZCJATJ-BXUZGUMPSA-N	255.789	2.831	0	50	CFAA	endogenous,world
COC(=O)c1nc(-c2ccccc2)oc1-n1nc(C)cc1C	2050024994	MLDYAVWBDIXEME-UHFFFAOYSA-N	297.314	2.931	0	50	CFAA	
Fc1ccccc1-c1nn2c(C3CC3)nnc2s1	20735244	VARKUIKUENSTIF-UHFFFAOYSA-N	260.297	2.869	0	50	CFAA	
Cc1ccc(-c2nnc([C@@H](C)NC[C@@H]3CCCO3)o2)cc1	2325756068	MZPKQQUKQHNCIF-OCCSQVGLSA-N	287.363	2.875	0	50	CFAA	
CC1(CCC(=O)N[C@H]2CCOCC23CCC3)CC1	2325768119	LJAOPMVIDJLPDK-LBPRGKRZSA-N	251.370	2.642	0	50	CFAA	
N[C@H]1CC[C@H](Nc2nccc(-c3cnc(C4CC4)o3)n2)CC1	2325796676	CMZXPFGCWGTTHD-HAQNSBGRSA-N	299.378	2.691	0	50	CFAA	
Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1	199651	POVASVWFMVBKHO-UHFFFAOYSA-N	255.321	2.849	0	50	CFAA	
S=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1	282156	JLMWKSVDQADZCD-UHFFFAOYSA-N	286.356	2.902	0	50	CFAA	
O=C(Cn1c(=O)sc2ccccc21)OCc1ccccc1	406525	XXQSRUYGHFZBEY-UHFFFAOYSA-N	299.351	2.806	0	50	CFAA	
CC(=O)Nc1nnc(SCc2cccc(F)c2)s1	2835215	NVBDKQYEFSYSLX-UHFFFAOYSA-N	283.353	2.928	0	50	CFAA	
CCc1nc(O)ccc1C(=O)N1CCC[C@@H]1c1cccnc1	2356168918	HOFWIZWCDLMZMD-OAHLLOKOSA-N	297.358	2.722	0	50	CFAA	
CC(C)c1ccc(OC[C@H](O)CNC(C)(C)C)cc1	3683903	KMBHNKCSFTXPOO-CQSZACIVSA-N	265.397	2.938	0	50	CFAA	
O=C(N[C@@H](CO)c1ccccc1)OCc1ccccc1	4823846	IWSCPMJLIZGTHY-HNNXBMFYSA-N	271.316	2.646	0	50	CFAA	
CS[C@@H](C)c1nc(Cn2cnc3ccccc32)no1	225552327	MIENDDOWKLXCQC-VIFPVBQESA-N	274.349	2.892	0	50	CFAA	
CCNS(=O)(=O)c1ccc(Cl)c(C)c1Cl	9061925	UKXRZJQBNABOCV-UHFFFAOYSA-N	268.165	2.600	0	50	CFAA	
CCn1ccc(CN[C@H]2CCCc3ccc(O)cc32)n1	414212076	RATTXNQPZAVBPD-INIZCTEOSA-N	271.364	2.776	0	50	CFAA	
CCOCc1ccccc1CNC(=O)[C@@H]1O[C@@H](C)C[C@@H]1C	225689534	XHVLOZCJYRSANT-HEHGZKQESA-N	291.391	2.653	0	50	CFAA	
C[C@]1(c2ccccc2)CCCN(C(=O)c2cncc(O)c2)C1	113442893	ATYAGODYMHBFBO-SFHVURJKSA-N	296.370	2.981	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2cc3cc(C)ccc3nc2C)C1	133917389	AOQCVYUZVWBDGW-OAHLLOKOSA-N	297.402	2.676	0	50	CFAA	
CC(=O)Nc1ccc(CN2CCN(C(C)C)[C@H](C)C2)cc1	65419477	BBWGUIMMFKDRME-CQSZACIVSA-N	289.423	2.560	0	50	CFAA	
COc1cc(N)c(C(=O)c2ccc(C)cc2)cc1OC	4245256	RZPGVXAXYJOPTJ-UHFFFAOYSA-N	271.316	2.825	0	50	CFAA	
CCCc1nnc2sc(-c3ccsc3)nn12	65363937	VXDXRLDMRNFCQZ-UHFFFAOYSA-N	250.352	2.867	0	50	CFAA	
CC(C)(CNC(=O)N1CCC1)c1ccc(F)cc1	171373085	KURVACRBNIYBJW-UHFFFAOYSA-N	250.317	2.519	0	50	CFAA	
O=C1c2cccnc2CN1c1cccc(-c2cnco2)c1	65371660	JXWSLYIDZVABSU-UHFFFAOYSA-N	277.283	2.897	0	50	CFAA	
CN(C[C@@H]1CCc2nccn2C1)[C@H](C(=N)O)c1ccccc1	328627206	FVWMUIWDQWTPLL-BBRMVZONSA-N	298.390	2.654	0	50	CFAA	
C[C@@H](c1cccc(-c2cnc(=O)[nH]c2)c1)N1CCCC1	65467552	SMDOOAOOTHPBRM-LBPRGKRZSA-N	269.348	2.594	0	50	CFAA	
CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(N)=O	67788938	KWGITUGKWAJZHV-UHFFFAOYSA-N	285.299	2.580	0	50	CFAA	
Cc1ccc(N[C@H](C)C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1C	229567187	LSDMNMWMGVWVGK-SOUVJXGZSA-N	290.407	2.740	0	50	CFAA	
Cc1c(C(=O)Nc2ccc(Br)cc2)cnn1C	1001967	IHYXFEQUMJLZCS-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
COc1cccc(NC(=S)Nc2cn(C)nc2C)c1	2799939	BBOAEZFQOBTQBU-UHFFFAOYSA-N	276.365	2.546	0	50	CFAA	
CCCC[C@@H](CO)N[C@H](C)CCc1ccc(O)cc1	32500579	BMCLEVFXTDDKFY-HIFRSBDPSA-N	265.397	2.854	0	50	CFAA	
CN(C)C(=O)CCc1cccc(NC(=O)c2ccccc2)c1	30765880	IQTYBCMGONZIMO-UHFFFAOYSA-N	296.370	2.960	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1CN1CCSCC1	215166181	PPIDUAPLYRJFSM-UHFFFAOYSA-N	253.415	2.630	0	50	CFAA	
CNc1c(Cl)ncnc1N[C@@H](C)Cc1c(C)noc1C	124979042	VLXRJFGVOKSTNN-ZETCQYMHSA-N	295.774	2.820	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)NC1CCCCC1	216609112	VYOGJLOLTXWSFO-XBFCOCLRSA-N	294.395	2.746	0	50	CFAA	
CN(Cc1cnn(-c2ccccc2)c1)c1ccncc1	77375989	HUOUQCXFTFUWBT-UHFFFAOYSA-N	264.332	2.904	0	50	CFAA	
CCc1csc(Cn2ccnc2-c2[nH]cnc2C)n1	71775956	YIMDXOUHYQNVSS-UHFFFAOYSA-N	273.365	2.649	0	50	CFAA	
CCCC[C@H](CC(=O)O)NC(=O)c1c(F)cccc1OC	223203215	BSFGWFAMJMJQND-SNVBAGLBSA-N	297.326	2.598	0	50	CFAA	
CC(=O)Nc1ccc(C)cc1NC(=O)C[C@@H]1CCCOC1	193124815	KVFPVQRKJKKGBJ-ZDUSSCGKSA-N	290.363	2.709	0	50	CFAA	
C/C(=C\C(=O)N[C@H]1CC[C@H](CO)CC1)C(C)(C)C	132534218	ZZZNSEPHTYRZKO-UKFGPKQXSA-N	253.386	2.646	0	50	CFAA	
CCC1(CC)CN(C(=O)NC2Cc3ccccc3C2)C1	458678545	ZPJWLNCSDCKLEW-UHFFFAOYSA-N	272.392	2.985	0	50	CFAA	
Cc1cc(C[C@H](C)NC(=O)c2ccc(C)n2C(F)F)n[nH]1	426526332	YTIJZXJHIIKMEW-QMMMGPOBSA-N	296.321	2.584	0	50	CFAA	
CCOc1ccc(CC(=O)N[C@@H](C)c2nc(C)c[nH]2)cc1	223362227	NEOKCAKKKHXQHW-LBPRGKRZSA-N	287.363	2.537	0	50	CFAA	
COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1C	225247697	SUONBYIWBOHSJV-SGMGOOAPSA-N	259.349	2.922	0	50	CFAA	
O=C(NC[C@@H]1CCCN1)c1ccccc1Nc1ccccc1	178725182	GXHLTHCSGUWSGA-HNNXBMFYSA-N	295.386	2.912	0	50	CFAA	
CNC[C@H]1CCN(C(=O)C(C)(C)c2ccccc2Cl)C1	178985330	DHUFKKCKRJRIPR-GFCCVEGCSA-N	294.826	2.686	0	50	CFAA	
CN(Cc1cccc(OC2CCCC2)c1)Cc1nnc[nH]1	179791837	VQBHVTLECYDVQW-UHFFFAOYSA-N	286.379	2.758	0	50	CFAA	
CC(C)CN1CC[C@H](CN(C)Cc2cncn2C(C)C)C1	97446947	BOUXDYMOQDKKLH-MRXNPFEDSA-N	292.471	2.874	0	50	CFAA	
COC(=O)/C=C/c1cccc(Br)c1F	97756832	VCGPRWQKLMGFKV-AATRIKPKSA-N	259.074	2.774	0	50	CFAA	
COCCc1ccc2oc(NCc3c[nH]nc3C)nc2c1	181986250	SSAPQULJTYHACV-UHFFFAOYSA-N	286.335	2.660	0	50	CFAA	
CC[C@H](NC(=O)c1cc(C(=O)O)co1)c1cccs1	183330729	RLSAQYARTWARFP-VIFPVBQESA-N	279.317	2.920	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](CC2CC2)[C@H]1C(=O)O	261361099	IUWKSGLMVOTFRQ-RYUDHWBXSA-N	283.368	2.887	0	50	CFAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)C	464257	UHZFTBSEVYNGGS-SSDOTTSWSA-N	262.136	2.849	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)CCCn1cccn1)C1CC1	299765480	HIEGVFSFTNMGTQ-QGZVFWFLSA-N	298.390	2.634	0	50	CFAA	
C[C@H](NC(=O)c1nnc2n1CCCCC2)C1=CCCCC1	820723365	KVIKZWJWERINRL-LBPRGKRZSA-N	288.395	2.623	0	50	CFAA	
C=CC(=O)NCc1ccc(OCCC)cc1OC(F)F	1346091531	XGRBMDATNVITPI-UHFFFAOYSA-N	285.290	2.879	0	50	CFAA	
COc1ccc2nc(CCN(C)C(=O)C3CC=CC3)[nH]c2c1	952989436	VGGRSEZGVUIWFG-UHFFFAOYSA-N	299.374	2.539	0	50	CFAA	
O=C(O)CCN1CCCCC[C@H]1C[C@H](O)c1ccccc1	268204555	ZCJQCCZWXNHJLD-HOTGVXAUSA-N	291.391	2.829	0	50	CFAA	
CCN1C[C@@H](C(=O)N2CCC[C@H](C(C)(C)C)CC2)CC1=O	170629050	ZFMBPWVHCPMGTM-KBPBESRZSA-N	294.439	2.530	0	50	CFAA	
C[C@@H](CNCCS(=O)(=O)C(C)(C)C)c1ccccc1	191918689	SQPRYQOSYSTKNV-ZDUSSCGKSA-N	283.437	2.593	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(Br)ccn2)no1	585135833	DSQHAFTUUGISIJ-UHFFFAOYSA-N	296.168	2.773	0	50	CFAA	
Cc1ccc(C(=O)NCC(C)(C)c2ccccn2)cc1CO	1615627197	CPKMDFNPQIULSQ-UHFFFAOYSA-N	298.386	2.590	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCc2cc(C(C)C)no2)n1	1506423813	WYCHLSMBACDNRO-LBPRGKRZSA-N	276.384	2.790	0	50	CFAA	
CC(C)C(=O)N1CCC[C@@H](Nc2ncc(Cl)cc2F)C1	1529105639	GJZHPMHJYKOUPC-LLVKDONJSA-N	299.777	2.933	0	50	CFAA	
C[C@@]1(CNc2nc3cc(F)ccc3o2)CCCO1	152532197	NVZFDLPSNAQLEB-ZDUSSCGKSA-N	250.273	2.948	0	50	CFAA	
COCc1nnc(N[C@H](C)CCc2ccccc2)o1	1772707167	KULIICUGLCLSEP-LLVKDONJSA-N	261.325	2.649	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)c1cccc(-c3ncc[nH]3)c1)C2	1772819242	HRIATUOFGYCYMN-CZUORRHYSA-N	267.332	2.559	0	50	CFAA	
CCCCc1n[nH]c(SCC(=O)NC2CCCCC2)n1	5869240	QJAKQPUSLGCKPE-UHFFFAOYSA-N	296.440	2.688	0	50	CFAA	
CCOC(=O)CC(=O)c1cc(F)ccc1Br	19045551	CLHWFHWYVGINKD-UHFFFAOYSA-N	289.100	2.724	0	50	CFAA	
CN1CCC[C@@H](n2ccnc2-c2nc3ccccc3[nH]2)C1	1857688569	QTOYNEGTVZYFKF-GFCCVEGCSA-N	281.363	2.693	0	50	CFAA	
O=C(NCCF)N[C@H]1CCCC[C@@H]1c1ccccc1	437662116	LIRVAZNLZMYWKV-KGLIPLIRSA-N	264.344	2.982	0	50	CFAA	
O=C(NCCCOc1ccc(F)cc1)c1cncc(F)c1	126233338	MRIOUFMYNPLRHY-UHFFFAOYSA-N	292.285	2.559	0	50	CFAA	
CC1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCC1	754876566	YIQWSWWIUPCNBX-UHFFFAOYSA-N	290.754	2.593	0	50	CFAA	
Cc1ncsc1CN(C)C[C@@]1(O)CCc2ccccc21	829375898	LTNPFWIDACDERQ-INIZCTEOSA-N	288.416	2.717	0	50	CFAA	
COC(C)(C)CCNC(=O)N1CCC[C@@H]1c1cc(C)no1	868989460	KAYULNHEUMQHHJ-GFCCVEGCSA-N	295.383	2.645	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cc[nH]c3nccc2-3)[C@H](C)C1	1875284552	ZEKBNRPXCOGHLW-GHMZBOCLSA-N	257.337	2.775	0	50	CFAA	
Oc1nc2cccc(-c3cncc(OC(F)F)c3)c2[nH]1	1875326877	PVAZZOANEHJTAL-UHFFFAOYSA-N	277.230	2.932	0	50	CFAA	
CCc1csc(NCc2noc(-c3ccco3)n2)n1	1164182311	RNYYZLNQZQTHRS-UHFFFAOYSA-N	276.321	2.961	0	50	CFAA	
Cc1cc(OCCN2CCN(C)CC2)ccc1C(C)C	20118141	YJYDAKJKKVPWGL-UHFFFAOYSA-N	276.424	2.745	0	50	CFAA	
Cn1cc(CCN2CCC[C@@H]2c2cccs2)cn1	265447393	SDVIJRGLWQAVJY-CYBMUJFWSA-N	261.394	2.861	0	50	CFAA	
CCOc1ccc(Cl)cc1-c1nc(COC)n(C)n1	2100482934	GXWNWWIJYKHPQJ-UHFFFAOYSA-N	281.743	2.681	0	50	CFAA	
Cc1nc(-c2cccc3ncsc23)n([C@H]2CCOC2)n1	2100483889	YYTGCTHMVLCYMF-JTQLQIEISA-N	286.360	2.825	0	50	CFAA	
CN(C)[C@@H](CCN=c1cc[nH]c2ccccc12)C(F)(F)F	2325762351	GXJBOGZNKOGNKT-AWEZNQCLSA-N	297.324	2.951	0	50	CFAA	
C[C@H]1C[C@@H]2CN(Cc3c(F)ccc4[nH]ccc34)CCN2C1	2325854331	YEMSMSWYPYDAOI-QWHCGFSZSA-N	287.382	2.833	0	50	CFAA	
CC1(C)CC(CCNC(=O)c2ccco2)CC(C)(C)N1	129728	DXJKUJKDKFXXPN-UHFFFAOYSA-N	278.396	2.956	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1	249345	UJTYNKWYFRTRFN-ZBEGNZNMSA-N	299.326	2.862	0	50	CFAA	
O=C(O)C[C@H](NC(=O)c1ccccc1)c1ccccc1	286957	VRZBLYAGRWDUPY-AWEZNQCLSA-N	269.300	2.632	0	50	CFAA	
CC(C)(C)C1CCC(C(=O)N2CCOCC2)CC1	1053549	BYTAFGLJRIMMFB-UHFFFAOYSA-N	253.386	2.698	0	50	CFAA	
Cc1cccc(CN2CCC[C@@]3(CCC[C@H]3O)C2)n1	2356143663	RJXOGRDCUUKWEU-CVEARBPZSA-N	260.381	2.517	0	50	CFAA	
CCCCN(CC)C(=O)c1cc(OC)c(OC)c(OC)c1	2991953	ZPLOSZHNRHVGFG-UHFFFAOYSA-N	295.379	2.975	0	50	CFAA	
O=C(O)c1cc2ccc1CCc1ccc(cc1CO)CC2	3137289	OQGCOFCDPLZJDO-UHFFFAOYSA-N	282.339	2.761	0	50	CFAA	
C[C@@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCO1	4196709	ZNUZYZSVTTYSEW-QDCKZUPOSA-N	292.423	2.822	0	50	CFAA	
CCN(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1	4856490	RAQWJKMDOJZDST-UHFFFAOYSA-N	289.423	2.887	0	50	CFAA	
CCCCn1nnc(NC(=O)c2cccc3ccccc23)n1	6778868	FCWBXPXKOUDKNN-UHFFFAOYSA-N	295.346	2.879	0	50	CFAA	
c1ccc([C@H]2OCC[C@@H]2CNc2ncnc3oncc23)cc1	225504304	OTGYOIQERIQVGI-TZMCWYRMSA-N	296.330	2.808	0	50	CFAA	
Cc1nc(Cc2noc(CSc3ccccc3)n2)no1	113710117	BHMKFCNXZCMULT-UHFFFAOYSA-N	288.332	2.644	0	50	CFAA	
O=C1O[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1C1CCCC1	55371116	ZCIUZEKUUOXDGO-JKSUJKDBSA-N	286.375	2.634	0	50	CFAA	
CCC(C)(C)NS(=O)(=O)c1ccc(SC)cc1	64572366	ZFIUNEJJVGYGOJ-UHFFFAOYSA-N	273.423	2.875	0	50	CFAA	
COc1ncccc1C(=O)Nc1cnn(CC(C)C)c1C	346762600	OUFSGNBZXQQOQM-UHFFFAOYSA-N	288.351	2.503	0	50	CFAA	
Cc1cccc(Cn2c(Cc3ccccc3)n[nH]c2=O)c1	65456132	XONMJTNMOWRMHW-UHFFFAOYSA-N	279.343	2.519	0	50	CFAA	
CCOc1ccccc1CCN1Cc2ncccc2C1=O	65409403	DXCJUZRUPHIISH-UHFFFAOYSA-N	282.343	2.679	0	50	CFAA	
Nc1cccc(/C=C/c2nc3ccc(N)cc3[nH]2)c1	3833595	HZWLXRMTHYWEJL-QPJJXVBHSA-N	250.305	2.898	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(C)Cc1cccnc1	182034985	DLJVOGUTXUIZIH-UHFFFAOYSA-N	278.787	2.663	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)NC(=O)CCc1ccccc1F	215443318	NWVMNFFAFSMGLD-SNVBAGLBSA-N	289.354	2.976	0	50	CFAA	
Cc1nn(C)c(C)c1Nc1ncnc2ccc(F)cc12	432124517	ZOCWTFJVDNIWID-UHFFFAOYSA-N	271.299	2.863	0	50	CFAA	
Cc1cccc([C@H](C)NC(=O)Nc2cccnn2)c1C	152099355	JUWXDEYAPWOYNI-LBPRGKRZSA-N	270.336	2.976	0	50	CFAA	
CC(C)Cn1ncc(C(=O)NCc2cccnc2)c1C1CC1	131737657	ORWHHVLABJTPCG-UHFFFAOYSA-N	298.390	2.742	0	50	CFAA	
CSCCCNc1cc(C)nc2c(C)c(C)nn12	72408226	WXYQCCAIJOSPLY-UHFFFAOYSA-N	264.398	2.820	0	50	CFAA	
CCOCc1cc(CNc2cnccn2)ccc1OC	32603452	AVZZPOZPJIHCSA-UHFFFAOYSA-N	273.336	2.634	0	50	CFAA	
CCc1nnc(CN2CC[C@@H](c3ccccc3OC)C2)o1	157902567	NGMJSZJRINDHHV-GFCCVEGCSA-N	287.363	2.630	0	50	CFAA	
c1ccc([C@@H](CNc2ncncn2)N2CCCCCC2)cc1	219932185	KKSHGXRPJBQJHX-MRXNPFEDSA-N	297.406	2.901	0	50	CFAA	
CC(=O)N1CC[C@@H](c2ccc(Br)cc2)C1	217214755	FCLZZIJJMSFCOG-LLVKDONJSA-N	268.154	2.785	0	50	CFAA	
O=C(Cc1cnccn1)N1CCC[C@@H](c2ccccc2)CC1	215830880	XVEZHZOSLBBIJF-MRXNPFEDSA-N	295.386	2.815	0	50	CFAA	
Nc1cc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)ncn1	71750254	IOBWDIHIENKXLM-AWEZNQCLSA-N	298.390	2.506	0	50	CFAA	
Cc1cc(C(=O)N2[C@@H](C)CC[C@@H]2C)c2c(C)n[nH]c2n1	336586011	ZCXVPAKQSRFOCF-UWVGGRQHSA-N	272.352	2.588	0	50	CFAA	
OCc1ccc(Br)c(Br)c1	44199002	LEBUFKMXQTTWDK-UHFFFAOYSA-N	265.932	2.704	0	50	CFAA	
COc1ccc(C(=O)N[C@H]2COC3(CCCC3)C2)cc1F	220701208	DWZUVIYBNOBYGX-GFCCVEGCSA-N	293.338	2.666	0	50	CFAA	
Cc1c(C(=O)NCCN2CCCc3ccccc32)ccn1C	426428372	ZEDUPDSGAZLQBR-UHFFFAOYSA-N	297.402	2.516	0	50	CFAA	
COc1ccc(C(=O)N[C@@H]2COC3(CCCC3)C2)cc1F	220701152	DWZUVIYBNOBYGX-LBPRGKRZSA-N	293.338	2.666	0	50	CFAA	
CC1=CCN(C(=O)c2ccc3c(c2)C[C@H](C)O3)CC1	426403787	UNBAHCRRPJBABI-LBPRGKRZSA-N	257.333	2.802	0	50	CFAA	
COC[C@H]1CCC[C@H]1NC(=O)Nc1cccc(F)c1F	95496612	WBWOSRDTIVDFQI-MWLCHTKSSA-N	284.306	2.901	0	50	CFAA	
CC(C)N1CC[C@@H](Cn2sc3ccccc3c2=O)C1	95359914	WHBPJXUOBLNMEB-GFCCVEGCSA-N	276.405	2.793	0	50	CFAA	
CC(C)c1noc(-c2cc(-c3cccn3C)n[nH]2)n1	95387848	CSWVKGKIPKJROJ-UHFFFAOYSA-N	257.297	2.589	0	50	CFAA	
Cc1nc2ncc(-c3cccc(N(C)C)c3)cc2[nH]1	96154059	VQZWQXLOIKVZJY-UHFFFAOYSA-N	252.321	2.999	0	50	CFAA	
C[C@@H]1CN(C(=O)CCCc2ccc(F)cc2)CC[C@]1(C)O	91895617	SOPXCYVDPVTWLY-DYVFJYSZSA-N	293.382	2.768	0	50	CFAA	
O=[n+]1c(-c2ccccc2)cn(O)c2c1CCCCC2	334157301	BRYODFHROVOJIR-UHFFFAOYSA-N	257.313	2.576	0	50	CFAA	
COc1ccnc(CN(C)CCc2nc3ccccc3[nH]2)c1	244763903	OXNPLZUNMAFYSD-UHFFFAOYSA-N	296.374	2.641	0	50	CFAA	
C[C@@H]1CCN(C(=O)C2CCOCC2)[C@@H]2CCCC[C@@H]12	642308992	YFLBZMBBDAKXCM-VHDGCEQUSA-N	265.397	2.840	0	50	CFAA	
CC[C@](C)(O)CNCc1cc2c(Cl)nccc2o1	585137240	NSJBMQWKKWQLKI-ZDUSSCGKSA-N	268.744	2.732	0	50	CFAA	
C[C@H](CCn1cccn1)N1CCCC2(CCOCC2)C1	584890791	ACXJLPPLGNWKOU-OAHLLOKOSA-N	277.412	2.554	0	50	CFAA	
CN(CCCn1cccn1)Cc1cccc(O)c1Cl	670455645	OONKJQBFOUZTIY-UHFFFAOYSA-N	279.771	2.764	0	50	CFAA	
Cc1cccc2ncnc(NCC3(n4cccn4)CC3)c12	1348346124	AQCUTGGBWVKRCH-UHFFFAOYSA-N	279.347	2.736	0	50	CFAA	
CN(Cc1cc(Cl)cn1C)C(=O)c1cc(C2CC2)[nH]n1	268126650	DFLHYURMIYZSSX-UHFFFAOYSA-N	292.770	2.551	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1	1471201360	LWXIZDYLDKYXJK-GASCZTMLSA-N	296.370	2.849	0	50	CFAA	
C[C@H]1C[C@@H]1CNC(=O)NC[C@H]1CCO[C@@H]1c1ccccc1	408474337	QLBWGVGVJCWUDX-LCGIIJARSA-N	288.391	2.719	0	50	CFAA	
NC(=O)CCN[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21	629608064	TXTZMMGSDXIXHJ-ZDUSSCGKSA-N	291.782	2.664	0	50	CFAA	
Cc1nc(NCc2c[nH]nc2C)c2c(C)csc2n1	274568161	DDHNDHXTFRBGNP-UHFFFAOYSA-N	273.365	2.952	0	50	CFAA	
O[C@@H](CC1CCCC1)CN1CCN(c2ccccc2)CC1	188634261	HRSZURBURQRCRR-SFHVURJKSA-N	288.435	2.750	0	50	CFAA	
CC[C@](C)(O)CNC(=O)c1c[nH]cc1-c1ccc(C)s1	189986345	YYWOGTHNYPKANR-HNNXBMFYSA-N	292.404	2.942	0	50	CFAA	
O=C(Cc1c[nH]c2ccc(Br)cc12)NC1CC1	585121997	JLCJTCXFHUGMPA-UHFFFAOYSA-N	293.164	2.752	0	50	CFAA	
CCc1ccc([C@@H](C)C(=O)N[C@@H](CC(=O)O)C2CC2)cc1	767070805	BOUALOBJMHYMIO-ABAIWWIYSA-N	289.375	2.722	0	50	CFAA	
CSCc1ccc(C(=O)N2CCCC[C@@H]2[C@H](C)N)cc1	237384842	YNLKYWIBURNIOR-SWLSCSKDSA-N	292.448	2.892	0	50	CFAA	
COc1cc(C)ccc1CNS(=O)(=O)c1ccsc1	352123222	LNXVPKQYHVWHMT-UHFFFAOYSA-N	297.401	2.544	0	50	CFAA	
Cc1nc(NCc2cc(Cl)ccc2F)n(C)n1	162456983	YYOQTLYSSIGWAD-UHFFFAOYSA-N	254.696	2.528	0	50	CFAA	
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)NCc1cccs1	6699137	VJHSXLFZVXIECZ-HFCHRNICSA-N	293.388	2.501	0	50	CFAA	
Cc1cc(Cl)ccc1OC[C@H](O)CNC(C)(C)C	5925739	ZKGULYSCOAAHEI-GFCCVEGCSA-N	271.788	2.776	0	50	CFAA	
C[C@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1	212485260	GTTDQWPYDZPOEE-SWLSCSKDSA-N	283.327	2.878	0	50	CFAA	
CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](c1ccccc1)c1ccco1	341885919	OEDFRQDFHUJYFE-IMJJTQAJSA-N	285.343	2.910	0	50	CFAA	
COc1ccc(-c2noc([C@@H]3CCCCO3)n2)cc1OC	151639585	GZOQQDYUZCXODI-LBPRGKRZSA-N	290.319	2.995	0	50	CFAA	
C[C@H]1CN(c2ncnc3cc(Cl)ccc23)C[C@@H](C)O1	266211037	QDGNKYXTAZVRSF-AOOOYVTPSA-N	277.755	2.897	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NCC(=O)NCc1ccccc1	233983976	SLAACSBZTKIVHG-LSDHHAIUSA-N	292.448	2.567	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@@H]2C[C@H]21	1875296877	SPRGRGLVSBIBLZ-GMSGAONNSA-N	269.707	2.890	0	50	CFAA	
C=CC(=O)N1CCC(OCc2ccccc2C)CC1	1875366632	CRLUZEVBZAYGRK-UHFFFAOYSA-N	259.349	2.689	0	50	CFAA	
Cn1ncc([C@@]23CCC[C@@H]2C3)c1CNC(=O)OC(C)(C)C	1875304892	YMTJRXOEIBZWTF-BDJLRTHQSA-N	291.395	2.886	0	50	CFAA	
CN(C)[S@](C)(=O)=Nc1nc(C(C)(C)C)cs1	1775990673	DIZBCFKTDSVYMF-MRXNPFEDSA-N	261.416	2.647	0	50	CFAA	
Cc1nnsc1CN(C)Cc1nc2c(s1)CCCC2	65461861	XDSWOUOLOJLXHP-UHFFFAOYSA-N	294.449	2.814	0	50	CFAA	
CCC(F)(F)C(C)(C)CN[C@H](C(N)=O)c1ccccc1	623350833	VGXRBMJMNVMBLH-LBPRGKRZSA-N	284.350	2.874	0	50	CFAA	
Clc1ccc(-c2nnc(NC3=NCCC3)o2)cc1	33556	NQAXBFWYSMEACG-UHFFFAOYSA-N	262.700	2.994	0	50	CFAA	
CCN(CC)CCn1c(C)nc(=O)c(-c2ccccc2)c1C	4472877	UUCSGAUKOYGFED-UHFFFAOYSA-N	299.418	2.869	0	50	CFAA	
CCN1CCN=C1NCc1ccc(C)c2ccccc12	2325771454	XPLVCYSCPGLNEU-UHFFFAOYSA-N	267.376	2.929	0	50	CFAA	
CCOc1cccc(-c2cn(-c3cncc(F)c3)nn2)c1	2325818227	PYEDSARCCKTSBR-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
Cn1cc(N)c(Oc2ccc(F)c(C(F)(F)F)c2)n1	231664203	PUZZZVNAGXAJTP-UHFFFAOYSA-N	275.205	2.953	0	50	CFAA	
CC(C)CC(=O)NC(=S)Nc1ccc(N(C)C)cc1	342060	HJECDDKVHSOTKZ-UHFFFAOYSA-N	279.409	2.612	0	50	CFAA	
CC(C)OC(=O)N(c1cccc(Cl)c1)S(C)(=O)=O	400505	IHJKWJXXEANCQT-UHFFFAOYSA-N	291.756	2.651	0	50	CFAA	
O=C(NC1=NCCS1)c1ccc2ccccc2c1	513853	JMEBVNHNMZVQSN-UHFFFAOYSA-N	256.330	2.672	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1)[C@H]1COc2ccccc2O1	2900991	LHLWMKSSTDIAIV-BLLLJJGKSA-N	283.327	2.645	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc(F)cc1)[C@@H]1CCCO1	6730065	IHMKNVSIFSXTEP-SKDRFNHKSA-N	252.289	2.515	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccncc1	7504720	RPFZJEXCBNVIFC-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
COc1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4	898806	RFWCCZDSXIZJMF-CQSZACIVSA-N	295.338	2.834	0	50	CFAA	biogenic,in-vitro
C[C@H](c1ncc(-c2ccccc2)o1)N1CC[C@@H](C(=O)O)C1	246249728	JSSDRMMABXGHKR-DGCLKSJQSA-N	286.331	2.809	0	50	CFAA	
O=C(NCc1ccc(-n2ccnc2)cc1)C1CCCC1	58357186	UWGOPNVGNQEZJW-UHFFFAOYSA-N	269.348	2.679	0	50	CFAA	
CN(C)C(=O)c1ccccc1OCCOc1ccccc1	20117188	HZFKXPFZRICLIM-UHFFFAOYSA-N	285.343	2.846	0	50	CFAA	
Clc1ncnc2cc(I)ccc12	26894429	WSSATKKSEZSYAN-UHFFFAOYSA-N	290.491	2.888	0	50	CFAA	
CC(C)Cc1nc(CN(C)C2Cc3ccccc3C2)no1	65491437	IABDBUOCJMKSKG-UHFFFAOYSA-N	285.391	2.867	0	50	CFAA	
Cc1ccccc1C(=O)N[C@H](C)CN1CCC[C@@H](C)C1	229629789	PFWVYWRZNIIWRJ-UKRRQHHQSA-N	274.408	2.845	0	50	CFAA	
CCOC(=O)c1nocc1C(=O)c1cccc(Cl)c1	1391561	KXMPJVLBWQKHLQ-UHFFFAOYSA-N	279.679	2.736	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](Cn2cnc3ccccc32)C1	230143837	FEOZRHDNYRBBNX-RBSFLKMASA-N	297.402	2.931	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CNC[C@H](O)c1ccncc1	152651710	VTBMCCSRFGDGMH-BPUTZDHNSA-N	260.381	2.697	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1	156299806	PZWFYXOOAPAOAD-WDEREUQCSA-N	295.452	2.640	0	50	CFAA	
O=C(NCCCc1ccccn1)[C@@H]1CCc2ccccc2O1	219392823	SWXUPUOTMVKUDI-KRWDZBQOSA-N	296.370	2.524	0	50	CFAA	
Cn1cccc1C(=O)N1CCC[C@H](C(=O)c2ccccc2)C1	77354337	WSDIKTFXQARFGJ-HNNXBMFYSA-N	296.370	2.760	0	50	CFAA	
Cc1cc(Br)cc2[nH]c(C(=O)O)cc12	214528526	RLJIIICUHBNIRK-UHFFFAOYSA-N	254.083	2.937	0	50	CFAA	
CCn1ccnc1[C@H](C)NC(=O)N1CC(C)(C)[C@H]1C1CC1	334094491	QKJSDNQNHIAJPC-WCQYABFASA-N	290.411	2.794	0	50	CFAA	
Cc1ccc(-c2ccnc(-c3cn[nH]c3)n2)c(C)n1	71758847	MSZXTOFRAUVIQG-UHFFFAOYSA-N	251.293	2.546	0	50	CFAA	
C[C@@H](NC(=O)N[C@@H]1CCCc2ccccc21)c1ccn(C)n1	334715198	RYOLLYWBWWVDGV-MLGOLLRUSA-N	298.390	2.858	0	50	CFAA	
C[C@@H]1CCCN1C(=O)COc1ccc2c(c1)CCC2	173163455	OFFHUURHBJYGQC-GFCCVEGCSA-N	259.349	2.565	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H]2CCOC[C@H]2OCC)cs1	223788311	PLXMRJRQNOALTR-ZIAGYGMSSA-N	297.420	2.624	0	50	CFAA	
C[C@H](C(=O)O)c1cccc(NC(=O)CC2CCOCC2)c1	263347826	UQAUZONLKLGRKK-NSHDSACASA-N	291.347	2.630	0	50	CFAA	
Cc1nnc2c3ccccc3c(N3C[C@H]4CCC[C@H]4C3)nn12	340012568	CPEQFNBNHNKKHG-BETUJISGSA-N	293.374	2.822	0	50	CFAA	
Cc1cc(N2CCCN(C(=O)c3ccoc3C)CC2)ccn1	82087593	JJMCUKGSYWQONU-UHFFFAOYSA-N	299.374	2.644	0	50	CFAA	
C[C@H](N(C)C(=O)c1ccc2[nH]cnc2c1)C1(C)CC1	176330219	ADDPSNTVDPWIDH-JTQLQIEISA-N	257.337	2.824	0	50	CFAA	
O=C(NCC1CCCCC1)[C@H]1CCCN1Cc1ccc[nH]1	225567590	WEQVVJHNHPRLFH-MRXNPFEDSA-N	289.423	2.676	0	50	CFAA	
O=C(NCC1=CCCCC1)c1cc(C(F)(F)F)n[nH]1	97732463	LMAZQNKYKAPSTG-UHFFFAOYSA-N	273.258	2.659	0	50	CFAA	
CC(=O)c1cc(C(=O)NCc2cccc(Cl)c2C)[nH]n1	97638013	VFSKPQMLHYDRCX-UHFFFAOYSA-N	291.738	2.504	0	50	CFAA	
COc1ccc2c(c1)CCN(CCCn1cc(C)cn1)CC2	95354185	SFNVFTVRHORNMQ-UHFFFAOYSA-N	299.418	2.691	0	50	CFAA	
CCN1CCC[C@@H]1CNCc1cc(O)c2cc(C)ccc2n1	92037699	RICCEBAFVWWMMA-OAHLLOKOSA-N	299.418	2.823	0	50	CFAA	
COc1ccc(-c2ncccc2F)c(OC)c1OC	96142162	NUFXPYGIMZYPHT-UHFFFAOYSA-N	263.268	2.914	0	50	CFAA	
Cc1cnc(CN2CC[C@@H](c3ccc(F)cc3)C2)cn1	336586896	YIDYFSJRKBLNIG-CQSZACIVSA-N	271.339	2.914	0	50	CFAA	
CCOc1ccc(Cl)cc1-c1cc(C)n[nH]c1=O	97475407	AADWFCNMMSKPTD-UHFFFAOYSA-N	264.712	2.797	0	50	CFAA	
CCOC1(CNC(=O)c2ccnc(Cl)c2)CCCC1	293832634	BYOJUPOHRSFSOT-UHFFFAOYSA-N	282.771	2.814	0	50	CFAA	
Cc1nnc(CN2C[C@H](c3ccc(F)cc3)C[C@H]2C)o1	245316824	KRXPEHWZHYLIAU-ZWNOBZJWSA-N	275.327	2.895	0	50	CFAA	
Cc1ccc(Cn2c[n+](Cc3ccccc3)cn2)cc1	252481372	CKCJSYMUQYERFV-UHFFFAOYSA-N	264.352	2.576	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1[C@H](C)N	299742286	AYXQTVPRYRVEGB-HJWJTTGWSA-N	286.419	2.827	0	50	CFAA	
C[C@@H](C(=O)NCC1=CCCCC1)n1cc(Cl)cn1	299761050	QMVGIGQXRCUWGO-JTQLQIEISA-N	267.760	2.714	0	50	CFAA	
CC[C@H](NC(=O)Cc1ccccn1)c1cccs1	822662121	BCOJFFUNUMVDPA-LBPRGKRZSA-N	260.362	2.953	0	50	CFAA	
CSc1cccc(CNCCN=c2cc[nH]cc2C)c1	952969624	MMXNSLCTBKNMOA-UHFFFAOYSA-N	287.432	2.736	0	50	CFAA	
COc1cc(Br)c2sc(N)nc2c1	1774020988	OZDWXRPFTKXODO-UHFFFAOYSA-N	259.128	2.650	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CN1CC[C@H](C(C)(C)C)[C@@H](O)C1	408203933	FSESYYSTOFBFHV-KBPBESRZSA-N	293.455	2.936	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@](C)(C(=O)O)C1)c1cccc(F)c1	269061371	ZNWACELDKWJKLV-YCABEKBOSA-N	291.322	2.552	0	50	CFAA	
CCCCCC[C@@H]1CCC[C@H]1N[C@H]1CNC(=O)C1	170595412	LREAMVOATQIAJB-MGPQQGTHSA-N	252.402	2.604	0	50	CFAA	
CCc1ncc(NC(=O)Nc2ccc(O)cc2C)cn1	170604283	ZUGOTHCIAMPIBP-UHFFFAOYSA-N	272.308	2.697	0	50	CFAA	
Cc1ncc([C@H](C)NCc2c3c(nn2C)CCCC3)s1	643321635	DMLKFRSDOZUGRI-JTQLQIEISA-N	290.436	2.915	0	50	CFAA	
Cc1nc(-c2ccc(C(=O)NC3CSC3)cc2)cs1	585127903	LYUBOIMUCZHCKK-UHFFFAOYSA-N	290.413	2.964	0	50	CFAA	
CCc1cc2nncn2c(SCc2cccc(C)n2)n1	564766613	YJFFNQALKQRIKZ-UHFFFAOYSA-N	285.376	2.682	0	50	CFAA	
Cc1nc(N[C@H]2CCC[C@@H]2N(C)C)ccc1Cl	1615697904	CHAGPVBSQBDQMO-RYUDHWBXSA-N	253.777	2.938	0	50	CFAA	
CCc1ccc(OCCN(C)CCn2nccc2C)cc1	1506422284	RGHRQFXZGAHWHM-UHFFFAOYSA-N	287.407	2.765	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)[C@H](C)N1CCCCC1	1529184739	GMIPNFQVSBLRQH-AWEZNQCLSA-N	292.427	2.805	0	50	CFAA	
Cc1cccc(N2CCN(C(=O)C(C)(C)C)CC2)c1C	5394562	QHURYYWIMYCVET-UHFFFAOYSA-N	274.408	2.998	0	50	CFAA	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1nc2ccccc2s1	13603377	QJYRKMBJMNUDBY-UWVGGRQHSA-N	286.356	2.976	0	50	CFAA	
Cc1cc(=NC(=O)N2CC3(CCCC3)[C@@H]2C(C)C)[nH]n1C	333521291	NYWVWRAROJHDHM-AWEZNQCLSA-N	290.411	2.583	0	50	CFAA	
C[C@@H]1CC(=O)C[C@H](C2CC2)N1C(=O)c1ccc(Cl)o1	585125519	WBFAUASQSWMTFS-LDYMZIIASA-N	281.739	2.905	0	50	CFAA	
COc1ccc(COc2cnc(Cl)nc2)cc1	1857777588	LGTSDYIJXFSTRU-UHFFFAOYSA-N	250.685	2.718	0	50	CFAA	
CN(c1cc(C(=O)N2CC[C@@H]3C[C@@H]32)ccn1)C1CCCC1	1875313399	MUAUKWOYLNCOEL-DOMZBBRYSA-N	285.391	2.695	0	50	CFAA	
FC(F)c1cc(N2CCC[C@@H](c3cc[nH]n3)C2)ncn1	891920737	INNXSMPHYMPDAY-SECBINFHSA-N	279.294	2.521	0	50	CFAA	
CC(C)c1ncncc1C(=O)Nc1cc(C(F)(F)F)[nH]n1	1774384151	GPOOMIPCVQXFFI-UHFFFAOYSA-N	299.256	2.594	0	50	CFAA	
c1ccc(CC2CCN(Cc3cncnc3)CC2)cc1	157962461	IQTKSYNNOBWATI-UHFFFAOYSA-N	267.376	2.931	0	50	CFAA	
COc1cccc([C@@H](C)Nc2cc(OC)ncn2)c1	65372150	CHTOTMZUGSYAKA-SNVBAGLBSA-N	259.309	2.667	0	50	CFAA	
Cc1csc([C@H](C)Nc2nc(N)nc(C)c2C)n1	91877123	SVZBIBOBZBOSFF-VIFPVBQESA-N	263.370	2.614	0	50	CFAA	
CC(C)(C)c1ccc(CN2CC[C@@](F)(CO)C2)cc1	338625955	PFJARZVGLMGEHD-INIZCTEOSA-N	265.372	2.890	0	50	CFAA	
CC(C)(O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1	802817935	NUCPFZFUNVWNEE-RRFJBIMHSA-N	273.376	2.552	0	50	CFAA	
CCc1nc2cc(-c3ccc4c(c3)CN(C)C4=O)cnc2[nH]1	2100548209	XDEVCIAHXWOGQZ-UHFFFAOYSA-N	292.342	2.773	0	50	CFAA	
O=C(Cn1ccnc1)NCc1csc2ccc(F)cc12	2325879890	LLNSMRYFWRFMKA-UHFFFAOYSA-N	289.335	2.553	0	50	CFAA	
C[C@@H]1C(=O)CCCN1Cc1csc(-c2ccoc2)n1	932859016	ORSFZFAKTWRFPW-SNVBAGLBSA-N	276.361	2.957	0	50	CFAA	
CC(C)=CC(=O)Oc1ccc2c(C)cc(=O)oc2c1	145716	BHCOMPJZBYDXED-UHFFFAOYSA-N	258.273	2.973	0	50	CFAA	
CC(=O)N(Cc1c(C(=O)O)oc2cccc(O)c12)C(C)C	190983	QPBUNWJLUZZAHC-UHFFFAOYSA-N	291.303	2.594	0	50	CFAA	
CCc1cc(C(=O)Cc2csc(C)n2)c(O)cc1O	238439	QGLYVNVMYYWJDD-UHFFFAOYSA-N	277.345	2.851	0	50	CFAA	
Cc1cccc(C(=O)NC(=S)Nc2ccccn2)c1	453808	SQUBAEWOQLLTDH-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
Cc1ccc(C)c(N2CCN(C(=O)C3CCC3)CC2)c1	476084	JKPKYLXIPLAEDZ-UHFFFAOYSA-N	272.392	2.752	0	50	CFAA	
COc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1	810315	SOCXCXVZTJYKFK-UHFFFAOYSA-N	284.315	2.692	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C	1067372	HKSSGKHOXWEHSD-STQMWFEESA-N	297.420	2.861	0	50	CFAA	
Cc1cc(NCCN(C)C)n2ncc(-c3ccccc3)c2n1	2395333	ONRQZPLWIKKNBV-UHFFFAOYSA-N	295.390	2.678	0	50	CFAA	
CCCCC(=O)NC(=S)Nc1ccc(F)cc1	2843975	DPIYUQVYNZXQIN-UHFFFAOYSA-N	254.330	2.829	0	50	CFAA	
Cn1cc(CCCNC(=O)c2csc3ccccc23)cn1	171173089	MJVVAWCMOLFKPT-UHFFFAOYSA-N	299.399	2.997	0	50	CFAA	
Cc1ccccc1[C@H]1CN(CCCC(=O)O)[C@@H](C)CO1	247513099	MRTKJPYNEPNDJV-DZGCQCFKSA-N	277.364	2.622	0	50	CFAA	
Cc1cnc(C)c(-c2cc(Cl)cc3c2O[C@@H](CN)C3)n1	67677873	OTZSQLCFKHDNTH-GFCCVEGCSA-N	289.766	2.676	0	50	CFAA	
CC(C)CN1CCC[C@@H]1c1ccc(C(N)=O)s1	23430051	QKEOVADXGITEAC-SNVBAGLBSA-N	252.383	2.640	0	50	CFAA	
NC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccccc1	20119746	HSQFQUVOAJSWLQ-UHFFFAOYSA-N	297.358	2.596	0	50	CFAA	
NC(=O)c1c(F)cccc1-n1cnc(-c2ccccc2)c1	65529136	HKBINSOROWBDGD-UHFFFAOYSA-N	281.290	2.777	0	50	CFAA	
Cc1ccc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1	479505	BNUSEKRZRJGOSR-STQMWFEESA-N	279.405	2.771	0	50	CFAA	
C[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C	147737375	SYMLTGRGBZURCN-SNVBAGLBSA-N	279.336	2.841	0	50	CFAA	
COCCOC(=O)N1CCCCC[C@@H]1c1ccco1	72148982	NUUAPEYDBGPPEY-GFCCVEGCSA-N	267.325	2.980	0	50	CFAA	
CCCN(CCCN(C)C)C(=O)c1cc2ccccc2[nH]1	241135479	JPQFIXCCAZCWMO-UHFFFAOYSA-N	287.407	2.972	0	50	CFAA	
C[C@@H]1CCN(C(=O)N2CC(c3ccccc3F)C2)C1	336036545	ASWWVZGPBHPIGH-LLVKDONJSA-N	262.328	2.687	0	50	CFAA	
CCc1cc(NCCc2ccc(O)cc2)n2nccc2n1	72431957	SAXZBPXGVSGTLT-UHFFFAOYSA-N	282.347	2.652	0	50	CFAA	
CCn1nc(C)c([C@@H](C)Nc2ccc(C)nn2)c1C	32541584	RCECAKSHLOVFDT-SNVBAGLBSA-N	259.357	2.791	0	50	CFAA	
COc1cccc(N2CCC[C@H](NC(=O)C(C)(C)F)C2)c1	157141407	PXVAQFKFHDDNGE-LBPRGKRZSA-N	294.370	2.528	0	50	CFAA	
NCCc1cc(NCCCSc2ccccc2)ncn1	39532615	DQVWUIZHKSIEIH-UHFFFAOYSA-N	288.420	2.572	0	50	CFAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@](C)(CN)C2)cc1	262172921	YQXXEBDNDAERBQ-GOSISDBHSA-N	288.435	2.860	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)C(C)(C)CN)C1	237574288	JUUSCICTLGVEII-KBPBESRZSA-N	274.408	2.684	0	50	CFAA	
Cc1cc(NCc2cnn(C)c2C)nc(-c2cccnc2)n1	128822254	KSCAUDFBXRVAQD-UHFFFAOYSA-N	294.362	2.501	0	50	CFAA	
Cn1ncc(C(=O)N2C[C@H](C(C)(C)C)c3ccccc32)n1	284588867	GSRVFWSYPHWZDI-LBPRGKRZSA-N	284.363	2.605	0	50	CFAA	
CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2C	72115441	BLDICVUCLZTQST-LBPRGKRZSA-N	285.347	2.601	0	50	CFAA	
CCCc1cc(C(=O)N(Cc2ccncc2)C2CC2)n(C)n1	82134006	IKHWOVFMTACFEX-UHFFFAOYSA-N	298.390	2.572	0	50	CFAA	
Nc1nc(NCc2ccc3c(c2)OCO3)nc2ccccc12	41146456	RRVXNUODXQBJRV-UHFFFAOYSA-N	294.314	2.553	0	50	CFAA	
CCCc1nc(-c2noc([C@H]3CCc4[nH]ncc4C3)n2)co1	289136805	NNWXNFNMYJOTDJ-VIFPVBQESA-N	299.334	2.673	0	50	CFAA	
Cc1csc([C@@H](C)CNC(=O)CSCC2CC2)n1	426726940	UAOFZQZTZVGBQS-VIFPVBQESA-N	284.450	2.814	0	50	CFAA	
O=Cc1cc(C(F)(F)F)cnc1Br	238577906	DABWSSVUSNYAKL-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(c3cc(C(C)C)ncn3)C2)n1	95380334	DEWDPVPVEYIOEA-AWEZNQCLSA-N	285.395	2.865	0	50	CFAA	
Cc1cccc2c1CCC[C@H]2NC(=O)c1cnccn1	620677596	IZOJTMUHDBBJEQ-CQSZACIVSA-N	267.332	2.592	0	50	CFAA	
COc1cccc(C(=O)Nc2cnn(C(C)C)c2)c1F	90519323	QSMWUGPNHNSVBV-UHFFFAOYSA-N	277.299	2.864	0	50	CFAA	
CCn1cc(NC(=O)N2CCC[C@H](CSC)C2)cn1	97347315	AJHHMROSLIZIPN-NSHDSACASA-N	282.413	2.510	0	50	CFAA	
CCc1nc(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n[nH]1	244811535	SGIQSKUGEQZHFE-IAQYHMDHSA-N	262.401	2.768	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CC2CCC1CC2	253181329	GHLYNICOBXOOBS-FDZGAKKTSA-N	269.341	2.545	0	50	CFAA	
Cn1ccnc1CNC[C@]1(c2ccccc2)CC1(C)C	663369126	RQMDYQPIINKGJV-KRWDZBQOSA-N	269.392	2.878	0	50	CFAA	
CC/C=C\CCCN1CCC[C@@H](CCC(=O)NC)C1	670455613	QKQUXYIULRTDLL-XVWMLYKFSA-N	266.429	2.971	0	50	CFAA	
CCOc1ccc(CN2CCC[C@H](c3cc[nH]n3)C2)cn1	670449783	JSCAIWQGSPUXNL-AWEZNQCLSA-N	286.379	2.583	0	50	CFAA	
CC1(C)C[C@H](N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)C(C)(C)O1	685939667	FEVWOZLZEQKKFU-YVECIDJPSA-N	267.413	2.736	0	50	CFAA	
CC[C@](C)(NC(=O)c1cnn2c1CCC2)c1ccccc1	1433708033	HZHNYHDDNKWHAQ-KRWDZBQOSA-N	283.375	2.885	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC(=O)[C@H]1C[C@@H]1c1ccco1	408473787	YLPIRFVBNGTZNV-UKTARXLSSA-N	277.364	2.560	0	50	CFAA	
CC(=O)Nc1ccc(-c2noc([C@@H]3CCCO3)n2)cc1	273755661	PJSBQGKLJHRSNS-LBPRGKRZSA-N	273.292	2.547	0	50	CFAA	
COc1ncccc1COC(=O)/C=C/c1cccc(F)c1	170616640	MJXGIINOUCIDKI-BQYQJAHWSA-N	287.290	2.986	0	50	CFAA	
O=C(Nc1ncc2c(n1)COC2)[C@H]1C[C@H]1C1CCCCC1	637739580	PXUKISFUVUHTPX-STQMWFEESA-N	287.363	2.662	0	50	CFAA	
Cc1cccc([C@H](C)CNC(=O)NC[C@H]2CC[C@H](O)C2)c1	190833585	CQFRWMCYSOKCAE-YCPHGPKFSA-N	290.407	2.559	0	50	CFAA	
CO[C@H](C)c1noc(COc2ccc(C)c(F)c2)n1	193587792	BHLOHLGCVHZTNY-SECBINFHSA-N	266.272	2.804	0	50	CFAA	
Cc1conc1CNC(=O)[C@@H]1C[C@@H]1C1CCCCC1	1616038826	RIIYRDKTVSZRNA-CHWSQXEVSA-N	262.353	2.816	0	50	CFAA	
CCN1[C@H]2CC[C@H]1CC(NC[C@@H](O)c1cccc(C)c1)C2	1616034622	KKBVRBVFMLBTLZ-OKZBNKHCSA-N	288.435	2.633	0	50	CFAA	
CC[C@H](C)Oc1ccc(/C=C2/NC(=O)NC2=O)cc1Cl	72285	OCYVBRVPYQVYNR-LBTPYSACSA-N	294.738	2.698	0	50	CFAA	
CCc1cnc(N(C)Cc2nc3ccc(F)cc3[nH]2)nc1	1529162384	ZGDLFOWFFDITBC-UHFFFAOYSA-N	285.326	2.691	0	50	CFAA	
CCCc1cnc(C)nc1N[C@H](c1ncnn1C)C(C)C	1529099352	VZDMCOOXSKEHDY-ZDUSSCGKSA-N	288.399	2.675	0	50	CFAA	
CC(C)C[C@@H](CC(=O)O)NC(=O)c1ccc(O)c(Cl)c1	223518961	QKBZWSPWXJOEKA-JTQLQIEISA-N	299.754	2.665	0	50	CFAA	
CCCCn1nc(C)nc1-c1cc(C)ncc1OC	1857680952	YVWOWEQTAXERDW-UHFFFAOYSA-N	260.341	2.766	0	50	CFAA	
CCCC[C@@H]1CN(Cc2nccn2C)C[C@H](C(C)C)O1	1875248942	ZCSZCXNLAIBBPP-HUUCEWRRSA-N	279.428	2.836	0	50	CFAA	
CN(CCNC(=O)c1ccccc1F)c1ccccc1	12611631	ZADVRVSZKJYTKN-UHFFFAOYSA-N	272.323	2.692	0	50	CFAA	
CN(C)C(=O)c1coc(COc2ccc3ncccc3c2)n1	12076708	LZNGEOOJVIHAKJ-UHFFFAOYSA-N	297.314	2.504	0	50	CFAA	
Cc1cc(=O)c2cc(C(=O)Nc3nccs3)ccc2[nH]1	13687655	UHFVCDXTIDEQMY-UHFFFAOYSA-N	285.328	2.545	0	50	CFAA	
Cc1nc(Nc2ccc(Cl)cc2)ncc1C(=O)O	15423884	PBDWGKAZEXWSIO-UHFFFAOYSA-N	263.684	2.880	0	50	CFAA	
CCNCc1ccccc1NC(=O)c1cccc2c1OCO2	124520186	CYGIBMMUUGPVED-UHFFFAOYSA-N	298.342	2.777	0	50	CFAA	
Fc1ccc(CN=c2[nH]c(Cl)nc3[nH]ccc23)cc1	1875272197	XOROSGZNBGTZTQ-UHFFFAOYSA-N	276.702	2.784	0	50	CFAA	
CC(C)[C@@H](c1ccccc1)c1nc([C@H]2CNCCO2)no1	1875253300	SYUNHULRVXYTOP-KGLIPLIRSA-N	287.363	2.518	0	50	CFAA	
Cc1cccc2c1CCN(Cc1nccs1)[C@H]2C(=O)O	1777459054	HXBFMQRKRNKZNY-CQSZACIVSA-N	288.372	2.636	0	50	CFAA	
COc1c(Cl)cc(C(=O)N2CCC2)c2ncccc12	2325779165	KNHXQQPWPUXXGL-UHFFFAOYSA-N	276.723	2.743	0	50	CFAA	
OCc1nn(CCc2ccccc2)nc1-c1ccccc1	2325821542	XKGROIMMBWFVDQ-UHFFFAOYSA-N	279.343	2.680	0	50	CFAA	
Cc1ccc(C(=O)COC(=O)c2ccncc2)cc1C	453234	BMWLVSXAJMZDCY-UHFFFAOYSA-N	269.300	2.738	0	50	CFAA	
Cc1occc1C(=O)NC(=S)Nc1ccccc1F	2532382	WPROYJLAPYDIFE-UHFFFAOYSA-N	278.308	2.854	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccc(C)o2)cc1	2750239	LMNWJDBEMHOJPT-UHFFFAOYSA-N	259.305	2.569	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)NCCCN(C)C	2857625	QPCKLAICKDSXJQ-UHFFFAOYSA-N	269.776	2.722	0	50	CFAA	
CCOCCCNC(=O)Cc1cccc2ccccc12	2864525	MHQPJWKEGARAGY-UHFFFAOYSA-N	271.360	2.925	0	50	CFAA	
CCN(CC)CCCOc1c(OC)cccc1OC	2932833	AUWOKNJTTVHWAC-UHFFFAOYSA-N	267.369	2.815	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C	4840038	POMPWBZXYYFCKY-UHFFFAOYSA-N	297.420	2.814	0	50	CFAA	
CC(C)[C@H](S[C@H](C)CO)C(=O)N1CCCC[C@@H]1C	225391720	QYIZMJDNVNGTKS-XQQFMLRXSA-N	273.442	2.526	0	50	CFAA	
C[C@@]1(NCc2ccccc2)CC(=O)N(c2ccccc2)O1	55440371	INPWCGXJHDVGFO-KRWDZBQOSA-N	282.343	2.861	0	50	CFAA	
CCCN(Cc1ccccc1OC)C(=O)[C@@H](CC)OC	55369162	ZNJISNDVFJSYPR-CQSZACIVSA-N	279.380	2.859	0	50	CFAA	
Cc1c(CNC(=O)c2csc(C(C)C)c2)cnn1C	20535505	GYENTNFRLZWIBT-UHFFFAOYSA-N	277.393	2.843	0	50	CFAA	
C=CC(=O)Nc1cc(OC)c(C)cc1Br	2069391532	LTSWQUCMHPPVBX-UHFFFAOYSA-N	270.126	2.891	0	50	CFAA	
Cc1ccc(C)c(CN2CCN3CCC[C@H]3[C@H]2C)c1	23471799	YGQZJYWNJRYUID-WBVHZDCISA-N	258.409	2.972	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1	115584253	OQUGSLDWHAPGGR-IACUBPJLSA-N	257.333	2.921	0	50	CFAA	
CCOC(=O)N1CCN([C@H](C)Cc2ccccc2F)CC1	60178752	YDMFYKTWKQSJDK-CYBMUJFWSA-N	294.370	2.531	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCN1C(=O)[C@H](O)c1ccccc1	120246682	SDELJXNJEKZDHQ-DLBZAZTESA-N	298.386	2.812	0	50	CFAA	
CN(C/C=C/c1ccncc1)C[C@@H](O)Cc1ccccc1	353767853	MHGNPGMSEQCVOT-MOTZXUDYSA-N	282.387	2.630	0	50	CFAA	
Cc1cccc([C@H](C)C(=O)NC(C)(C)c2nc(C)no2)c1	330579834	SXDJTBXCKNEJDB-NSHDSACASA-N	287.363	2.841	0	50	CFAA	
O=C(Nc1cccc(CN2CCCC2)c1)C1CCOCC1	73740562	AKYLTEHACRCELJ-UHFFFAOYSA-N	288.391	2.648	0	50	CFAA	
C[C@](O)(CNC(=O)CC(F)(F)F)c1ccccc1Cl	156032430	HUWAYLCAMFDWBM-NSHDSACASA-N	295.688	2.616	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccccn1)OCc1ccccc1	71772287	QBEIJGNOAAMPNZ-DZGCQCFKSA-N	268.316	2.864	0	50	CFAA	
OC[C@@H]1Cc2ccccc2N(Cc2cccc3nccn23)C1	367806017	YGOWIZYHWGFVLG-CQSZACIVSA-N	293.370	2.506	0	50	CFAA	
Cc1nn(C)c2ncnc(NCc3cc4ccccc4[nH]3)c12	72439218	QYNHJZILJHLUJR-UHFFFAOYSA-N	292.346	2.765	0	50	CFAA	
COC(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1	34255936	HQMZMRCAVWLCCA-AWEZNQCLSA-N	293.363	2.843	0	50	CFAA	
COCC1(N(C)Cc2cc(C)cc(C)c2OC)CC1	216092147	CFDNALWIAUWHFZ-UHFFFAOYSA-N	263.381	2.923	0	50	CFAA	
CN(C)[C@H]1CCCN(C(=O)CCc2cccs2)CC1	72165973	KGXYYEWTLPYPDS-ZDUSSCGKSA-N	280.437	2.623	0	50	CFAA	
O[C@@H]1CCN(Cc2nc3cc(F)ccc3o2)C12CCCC2	335848131	TVWHJFQMNHZCOB-CQSZACIVSA-N	290.338	2.846	0	50	CFAA	
CC(C)Oc1ncccc1C(=O)N[C@H]1CCOC(C)(C)C1	284269437	RDQJXWVZHHKRCG-LBPRGKRZSA-N	292.379	2.556	0	50	CFAA	
CCc1n[nH]c(C)c1-c1ccc(OC)c(OC)c1OC	426360056	DPMOQLBDMDITGL-UHFFFAOYSA-N	276.336	2.973	0	50	CFAA	
COc1ccccc1CN(C)c1cc([C@@H]2CCOC2)ncn1	426599010	STIHEZLBOSHADP-CQSZACIVSA-N	299.374	2.626	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCc2cnccc21	161684047	MTPBMNXWJKKZFR-JTQLQIEISA-N	284.363	2.504	0	50	CFAA	
CN(Cc1cccs1)[C@@H](C(=O)O)c1cccc(O)c1	95380447	CDEOTXUPOAQNHS-CYBMUJFWSA-N	277.345	2.711	0	50	CFAA	
N[C@H]1CCN(C(=O)Nc2cccc(OC3CCCC3)c2)C1	96151703	SMJGEIMNZGGCCO-LBPRGKRZSA-N	289.379	2.573	0	50	CFAA	
O=C(O)[C@@]1(CC2CC2)CCCN(c2ccncc2)C1	91858692	JNVBUGGVRXQNAX-OAHLLOKOSA-N	260.337	2.553	0	50	CFAA	
Cc1ccnc(NCCCc2nc3ccc(F)cc3[nH]2)n1	95354464	SBNANWOYIUTGPB-UHFFFAOYSA-N	285.326	2.845	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC[C@]3(C)[C@@H](C2)C3(F)F)n1	292930948	TUKOEXJHZRSIGT-DGCLKSJQSA-N	283.322	2.581	0	50	CFAA	
CN1CCCC[C@@H]1CCn1ccc2ccccc2c1=O	95357866	CGRWTTHZEBXZPW-OAHLLOKOSA-N	270.376	2.876	0	50	CFAA	
O=C([C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)N1CCNCC1	237798979	APNQIONQZPVORK-NEPJUHHUSA-N	299.201	2.529	0	50	CFAA	
CCO[C@H](C)CN(C)c1ncnc2nc(C)cc(C)c12	95508458	NXZOMRMGOBKMEW-GFCCVEGCSA-N	274.368	2.503	0	50	CFAA	
Cc1cc(-n2nc(C)nc2-c2ccn(C(F)F)n2)ccn1	97602155	JNIBXDLHNAALOX-UHFFFAOYSA-N	290.277	2.538	0	50	CFAA	
Cc1cc(N2CCC[C@@H](CCC(=O)N(C)C)C2)cc(C)n1	96180290	LIEOWOFSJVEEAR-HNNXBMFYSA-N	289.423	2.783	0	50	CFAA	
C[C@@H](C(=O)O)n1cc(-c2cccc(-c3ccnn3C)c2)cn1	534675016	XYYGRAFJOZYPDF-NSHDSACASA-N	296.330	2.596	0	50	CFAA	
Cc1ncsc1CCN[C@H](C)c1cn2ccccc2n1	577528960	LFLRHMXKLRTESH-LLVKDONJSA-N	286.404	2.993	0	50	CFAA	
CCC1(CC)C[C@@H]1CNC(=O)c1cc(O)cc(C(=O)O)c1	822677191	RJOKPOJZJHWOBW-GFCCVEGCSA-N	291.347	2.647	0	50	CFAA	
CC(C)=C1CC[C@@H](C)C[C@H]1NC[C@@H](O)c1cnn(C)c1	585134876	NQIGMLJVFFLZCX-DAXOMENPSA-N	277.412	2.568	0	50	CFAA	
CC[C@@H](C)[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C	686785236	BKKULSTWNATGQI-NOZJJQNGSA-N	259.346	2.791	0	50	CFAA	
O=C(O)c1coc(COc2ccc(F)cc2Cl)n1	67846764	JRUYCIGYTFUEGM-UHFFFAOYSA-N	271.631	2.744	0	50	CFAA	
Cc1cc2c(N[C@@H]3CCN(CC4CCCC4)C3)nccn2n1	302577990	RNUVUNAMESIGCA-OAHLLOKOSA-N	299.422	2.714	0	50	CFAA	
CCc1c(C(=O)N2C[C@H](C)[C@@](O)(C3CC3)C2)csc1C	1565513489	LLUVUCZQYDJNBU-MGPLVRAMSA-N	293.432	2.852	0	50	CFAA	
Cc1cnc2cc(C(=O)Nc3nccn3CC(C)C)ccn12	408523793	NGWAJFCQTPGPRO-UHFFFAOYSA-N	297.362	2.748	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cncn2C)c2ccccc2S1	278590144	PRIPRMCAEJWFTE-LLVKDONJSA-N	287.388	2.951	0	50	CFAA	
Oc1ccc2c(c1)C1(CC1)CN(Cc1ncccc1O)C2	555241529	IPIAOBIGLAQOER-UHFFFAOYSA-N	282.343	2.540	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1CCc2cccc(O)c21)c1cccnc1	644857745	YFOPBNMKGPXRTH-RISCZKNCSA-N	282.343	2.694	0	50	CFAA	
CCn1c(NC(=O)[C@@H]2CCCO[C@@H]2C)nc2ccccc21	191718936	LOPVVYOANZWSSI-VXGBXAGGSA-N	287.363	2.810	0	50	CFAA	
Cc1nnc(NC(=O)Nc2ccc(O)c(Cl)c2)s1	192171138	DQHITUFXFVSHCU-UHFFFAOYSA-N	284.728	2.850	0	50	CFAA	
CCCN1CCC(N(C)Cc2ncc([C@@H](C)O)s2)CC1	585085287	LTEXXCVNSXCRPG-GFCCVEGCSA-N	297.468	2.503	0	50	CFAA	
C[C@@H]1CN(C[C@]23C[C@@H]2CN(C(=O)OC(C)(C)C)C3)[C@@H]1C	585116726	GXNVFGXMJMOZLS-JXFSHQFZSA-N	280.412	2.584	0	50	CFAA	
Cc1ncsc1CCNCc1cn2cccc(F)c2n1	648722532	ATRGPOIRFZMIBT-UHFFFAOYSA-N	290.367	2.571	0	50	CFAA	
Fc1ccc(CCn2nnc(-c3ccsc3)n2)cc1F	193567362	AQNKGGPBOJNJCB-UHFFFAOYSA-N	292.314	2.923	0	50	CFAA	
c1ccc(-c2ncnc(N[C@@H]3CCN4CCC[C@@H]4C3)n2)cc1	1649993622	YZNOOYVZCHHXKZ-HUUCEWRRSA-N	295.390	2.577	0	50	CFAA	
CCc1ncnc(N2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)c1F	1704326357	AEMFNYGUKIWHIS-BFQNTYOBSA-N	293.386	2.556	0	50	CFAA	
Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1	13533161	XWESKOHENXWEAX-JTQLQIEISA-N	266.341	2.573	0	50	CFAA	
Cc1cnncc1NC(=O)c1cccc(C2CC2)c1	1875266875	XHYUMZGBOGKTGU-UHFFFAOYSA-N	253.305	2.915	0	50	CFAA	
NC(=O)/C=C/c1ccccc1OCc1ccccc1F	1776111397	SVPKUVWLWIZOGC-MDZDMXLPSA-N	271.291	2.903	0	50	CFAA	
COC(=O)c1cccc(OC(=O)c2cccs2)c1	12138041	STEHHUZGECMEPA-UHFFFAOYSA-N	262.286	2.754	0	50	CFAA	
CC(C)Oc1cccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c1	12382795	LAFHIYNMPBCPLY-SWLSCSKDSA-N	277.364	2.771	0	50	CFAA	
c1ccc(-c2nc3c(cnn3Cc3cccs3)[nH]2)nc1	19739556	SKZBCLWNQPAVTP-UHFFFAOYSA-N	281.344	2.931	0	50	CFAA	
O=Cc1cccnc1OC(C(F)(F)F)C(F)(F)F	169725587	NPIUJHPBPNYJLR-UHFFFAOYSA-N	273.132	2.766	0	50	CFAA	
Cc1cccc(C)c1OC[C@H](C)n1cnc2cc[nH]c2c1=O	1857702060	XZTLEXDFERPMOK-ZDUSSCGKSA-N	297.358	2.981	0	50	CFAA	
O=C(NCc1ccco1)C1(c2ccccc2)CCOCC1	213716	RCPDBFSVEQVRGR-UHFFFAOYSA-N	285.343	2.644	0	50	CFAA	biogenic
O=C(CSc1ncccc1C(=O)O)Nc1ccccc1	874667	BQXVNCCVCOWOPA-UHFFFAOYSA-N	288.328	2.511	0	50	CFAA	
Cc1cnn([C@@H]2CCCN(Cc3cccc4c3OCO4)C2)c1	123005626	VEYXNNQVXQWRDY-OAHLLOKOSA-N	299.374	2.757	0	50	CFAA	
CCN(C(=O)c1cc(OC)nc2ccccc12)C1CC1	665971010	LEIAGMNZVRZLTH-UHFFFAOYSA-N	270.332	2.868	0	50	CFAA	
Cc1cccc([C@H](C)CNC(=O)NC[C@H]2CC[C@@H](O)C2)c1	248869435	CQFRWMCYSOKCAE-IJEWVQPXSA-N	290.407	2.559	0	50	CFAA	
COc1cc(CNc2ccc3nc(C)nn3c2)ccc1C	585118644	XBRAONBVDAXEFW-UHFFFAOYSA-N	282.347	2.967	0	50	CFAA	
C[C@@H]1[C@@H](Nc2cc(Cl)nc(N)n2)CCC[C@H]1C	248128755	XVOSBEUNBPSLPA-VGMNWLOBSA-N	254.765	2.949	0	50	CFAA	
Cc1cn(C)c(CNc2ccc3c(c2)CCCC(=O)N3)n1	1875285013	ZWPDLAPEQNHFNG-UHFFFAOYSA-N	284.363	2.615	0	50	CFAA	
CC(=O)c1sc2ccccc2c1C(=O)N1CCOCC1	1875278443	ZTRGWJWHVSKQPL-UHFFFAOYSA-N	289.356	2.576	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)C3CCCCC3)n[nH]c21	1875288719	ZNCWFWHFZJHZRN-MNOVXSKESA-N	291.395	2.837	0	50	CFAA	
C[C@@H](Cc1ccccc1O)NCC(C)(C)C[C@@H](C)O	1775992782	VBRNTAWESOZHGO-QWHCGFSZSA-N	265.397	2.710	0	50	CFAA	
CCOC(=O)c1cnc(NCC2CCSCC2)s1	311026928	DGKLGEFSCQMHNO-UHFFFAOYSA-N	286.422	2.875	0	50	CFAA	
Cc1ccc(CNC[C@@H]2COc3ccccc32)nc1	342440025	OPKBCCGYYPKRLW-CYBMUJFWSA-N	254.333	2.656	0	50	CFAA	
c1ccc(N2CCCN([C@H]3CCSC3)CC2)cc1	670465091	URLNSQBREAGAHF-HNNXBMFYSA-N	262.422	2.704	0	50	CFAA	
O=S(=O)(O)c1ccc2c3c(ccc2c1)CCCC3	2143257	GIXYCEHBYKDPSH-UHFFFAOYSA-N	262.330	2.965	0	50	CFAA	
COc1ccnc(CN2CCc3ccccc3CC2)c1OC	562919451	BLHFLTBEIZCAAS-UHFFFAOYSA-N	298.386	2.700	0	50	CFAA	
CC1(C)CC[C@]2(C[C@@H]2CNC2=NCCN2)c2ccccc21	2325745012	PHRKNARVJXWEAD-FZKQIMNGSA-N	283.419	2.565	0	50	CFAA	
O=S(=O)(Nc1cccnc1O)c1sccc1C1CC1	2325772307	VKERGIWRCPQADU-UHFFFAOYSA-N	296.373	2.527	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)Nc1n[nH]c2c1COCC2	899257927	WHXYKZXABODHAC-GHMZBOCLSA-N	277.368	2.637	0	50	CFAA	
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1	103830	GHGLCHCHFLVQQJ-QMTHXVAHSA-N	288.347	2.656	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccccc1C(=O)N[C@H](C)CC	198908	QXJUZPGOKYXPGB-VXGBXAGGSA-N	276.380	2.743	0	50	CFAA	
Cc1cc(=NS(=O)(=O)c2ccccc2Cl)cc(C)o1	283260	UFXQHADARIRSLS-UHFFFAOYSA-N	297.763	2.839	0	50	CFAA	
C[C@@H]1CN(C(=O)Nc2ccccc2Cl)C[C@@H](C)O1	396870	DYMNXUKURZDBRP-NXEZZACHSA-N	268.744	2.981	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@H](N3CCCC[C@@H]3C)C2=O)cc1	1009792	BJXUGKXVPDLLME-ZFWWWQNUSA-N	286.375	2.501	0	50	CFAA	
CC(C)=CCCc1nc(C)nn1C1CCN(C)CC1	2356155824	OBJLVHALCFEHLR-UHFFFAOYSA-N	262.401	2.752	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc3c(c2)OCO3)c(CO)c1	2356162170	AJCUQZJDLHOCPQ-UHFFFAOYSA-N	285.343	2.636	0	50	CFAA	
Cn1c(CCCNC(=O)c2ccccc2)nc2ccccc21	2721472	MUDNSQRVKUEFSO-UHFFFAOYSA-N	293.370	2.936	0	50	CFAA	
COCCC1(C)CN(Cc2ccccc2-c2ccnn2C)C1	459638899	UVIMVTSMUPATIT-UHFFFAOYSA-N	299.418	2.946	0	50	CFAA	
CCOc1c(Cl)cc(CNC[C@@H](C)O)cc1Cl	10474600	ORRFPUOVSSXHRL-MRVPVSSYSA-N	278.179	2.863	0	50	CFAA	
O=C(NCCSc1ccccc1)OC[C@H]1CCCO1	225833218	MJNFXYBWTXFAGL-GFCCVEGCSA-N	281.377	2.684	0	50	CFAA	
COc1cccc(NC(=O)c2cccc(NC(C)=O)c2)c1	9501499	KGGJZBXXNQKVRY-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCOc1ccccc1	227219721	BBZUKXPNMHMNNW-KBMXLJTQSA-N	289.375	2.783	0	50	CFAA	
CCC1(CC)C[C@@H]1CNC(=O)Nc1nc(C)ns1	55107793	IJIRVNHPVQUGGS-SECBINFHSA-N	268.386	2.794	0	50	CFAA	
COc1cccc(C[C@@H]2CN(Cc3ccoc3)CCO2)c1	20774162	DEGVNECOWZUIOW-QGZVFWFLSA-N	287.359	2.732	0	50	CFAA	
O=C(c1cccc2[nH]ccc12)N1CCC(n2cccn2)CC1	363114553	SDMBOSRDFDIBQE-UHFFFAOYSA-N	294.358	2.842	0	50	CFAA	
COCCC[C@H]1CCCN(c2ncnc3c2CCC3)C1	77376962	KPXBEOYBAWGHAH-CYBMUJFWSA-N	275.396	2.608	0	50	CFAA	
C/C(=C\c1ccccc1)CN1[C@H]2CC[C@@H]1CCNC2	65530214	GYIVENNAGFGWQT-RVSUXWIQSA-N	256.393	2.916	0	50	CFAA	
C[C@@H]1CC[C@@H](c2nc(COc3ccccc3)no2)O1	129128387	QSWXTZBKJPXTIG-PWSUYJOCSA-N	260.293	2.889	0	50	CFAA	
COc1cc(CCN)ccc1OCc1ccccc1	391540	GLMWLELOJCRYRI-UHFFFAOYSA-N	257.333	2.775	0	50	CFAA	biogenic,in-vitro
O=C(CN1CCCC1)N1CCCC[C@H]1c1ccc(F)cc1	77298895	MCQVQGKCCQIVAO-INIZCTEOSA-N	290.382	2.975	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC(Oc2ncccc2C)CC1	335594305	ZDMOHBVWLBIMEY-UHFFFAOYSA-N	299.374	2.710	0	50	CFAA	
CN(C)C(=O)CN1CCC[C@@H](CCc2ccc(F)cc2)C1	72154334	IDMXCFNTMUZMOZ-HNNXBMFYSA-N	292.398	2.559	0	50	CFAA	
Cc1nc(CN2C[C@H](O)C[C@@H]2c2ccc(F)cc2)oc1C	335815675	JEYZCFCUSXRMSX-HUUCEWRRSA-N	290.338	2.738	0	50	CFAA	
O=C(COc1ncccn1)Nc1ccc(Cl)c(Cl)c1	82230611	HQFSTWIDTSMCHH-UHFFFAOYSA-N	298.129	2.801	0	50	CFAA	
Cc1c(N2C(=O)CN(C3CC3)C2=O)cccc1C(F)(F)F	239672501	BTMAAZUIQUIACW-UHFFFAOYSA-N	298.264	2.945	0	50	CFAA	
CCN(C)[C@H]1CCN(c2cc(C(F)(F)F)ccn2)C1	241644681	PSQUPPMMUBMSFA-NSHDSACASA-N	273.302	2.631	0	50	CFAA	
CN(C)c1cc(NC(=O)[C@@H]2CCCc3ccccc32)ncn1	291383019	BKJBPFXCXFRPFM-CQSZACIVSA-N	296.374	2.601	0	50	CFAA	
CCSCCC(=O)N[C@@H](CC)c1nccs1	130936670	XFUBUFAOMXKULP-VIFPVBQESA-N	258.412	2.854	0	50	CFAA	
Cc1cc2sc(N)nc2cc1-c1cncc(N)c1	96138502	CIQUZSYDMHFGNW-UHFFFAOYSA-N	256.334	2.831	0	50	CFAA	
N[C@H]1[C@H]2CC[C@@H]1CN(Cc1cc3ccccc3o1)C2	426698276	OBFDBHHSXUHXIG-YWVIFJGQSA-N	256.349	2.602	0	50	CFAA	
CCCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(C)o1)C2	91382232	SBRJUWLYOYBJNA-LSDHHAIUSA-N	262.397	2.894	0	50	CFAA	
c1ccc(C[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)cc1	239433581	YBHLPFYTGOCVOD-YJCHWGAMSA-N	250.341	2.754	0	50	CFAA	
O=C(c1ccc2cccc(F)c2n1)N1CCSCC1	91781778	GFCWOEUGNLXNIN-UHFFFAOYSA-N	276.336	2.563	0	50	CFAA	
CC(=O)c1cnc(N[C@@H](c2nccn2C)C(C)C)nc1C	95382477	XZZXDIQEFNZQSI-CYBMUJFWSA-N	287.367	2.530	0	50	CFAA	
CCOC(=O)c1cc(Br)c2c(c1)nc(C)n2C	95496086	NLIGPCAQPNVFRC-UHFFFAOYSA-N	297.152	2.821	0	50	CFAA	
COC[C@H](c1ccccn1)N(C)CCOc1ccccc1	244795175	RAYYYCDOZJCSPD-QGZVFWFLSA-N	286.375	2.780	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1[C@@H](C)N	299742287	AYXQTVPRYRVEGB-IWCQGFGOSA-N	286.419	2.827	0	50	CFAA	
O=C(Nc1ccnnc1)N1CC[C@@H](c2ccccc2F)C1	297444700	PUVFNUJBXLULQY-LLVKDONJSA-N	286.310	2.637	0	50	CFAA	
O=C(O)c1cncc(-c2cccc(Cl)c2F)n1	534647964	KDENFHCCXDPCBD-UHFFFAOYSA-N	252.632	2.634	0	50	CFAA	
Fc1ccc(F)c(C2(N[C@H]3CCCOC3)CC2)c1	534655253	WDUYGOIUZCIGAU-NSHDSACASA-N	253.292	2.723	0	50	CFAA	
CC(C)N1CCC(CN(C)CC2(CO)CCCC2)CC1	828686728	ABDKMPXDKPVZPK-UHFFFAOYSA-N	282.472	2.591	0	50	CFAA	
Cn1c(CN(CC(F)(F)F)C2CC2)cnc1Cl	585136195	VORISRSRKQQHNW-UHFFFAOYSA-N	267.682	2.600	0	50	CFAA	
Cc1nn(CN2CCC[C@H]3CCCC[C@H]32)c(=S)n1C	685942564	XAFSZFRWKGBVGZ-CHWSQXEVSA-N	280.441	2.872	0	50	CFAA	
OCc1cccc(CNCc2ccc(-c3cc[nH]n3)s2)c1	952983057	RGILERMDSRYZQP-UHFFFAOYSA-N	299.399	2.920	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)NCCC(C)(C)O)s1	275137305	QCOGKMCMVIZEOR-UHFFFAOYSA-N	292.404	2.942	0	50	CFAA	
Cc1c[nH]cc1C(=O)Nc1ccccc1CN(C)C	408526031	KBEQVBIHKYZMTO-UHFFFAOYSA-N	257.337	2.637	0	50	CFAA	
Cc1oc(CN(C)C(=O)C2[C@@H]3CCCC[C@@H]23)cc1C(=O)O	268944254	VDGDORINUJYIBW-VXGBXAGGSA-N	291.347	2.681	0	50	CFAA	
CC[C@@H]1OCCC[C@H]1C(=O)NCc1ccccc1OC	277919814	SQIFHMQSKODMKJ-KGLIPLIRSA-N	277.364	2.517	0	50	CFAA	
Cc1cc(F)ccc1OCc1nnc(C2CC2)n1C	170595027	KNRQHNRLUIISQX-UHFFFAOYSA-N	261.300	2.719	0	50	CFAA	
CCCOc1cccc(NC(=O)NC[C@@H]2CC[C@@H](O)C2)c1	170608476	CPOAQUWSFQGIFP-TZMCWYRMSA-N	292.379	2.758	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)NCCC2(C)CC2)cc1	279891319	CZZWGXRZPLAYTI-UHFFFAOYSA-N	272.348	2.731	0	50	CFAA	
c1ccc2c(c1)CCC[C@H]2CNc1cncc2ncnn12	678347939	NMAWGVLCDLEQIR-ZDUSSCGKSA-N	279.347	2.656	0	50	CFAA	
CN(C(=O)N1CC[C@H](OC(F)F)C1)c1ccc(F)cc1	585080427	PHVLZSRXPCNDRB-NSHDSACASA-N	288.269	2.695	0	50	CFAA	
C[C@@H]1CCCCN1NC(=O)c1cc(F)c(F)c(F)c1F	585126675	FSBSJICFIXGECD-SSDOTTSWSA-N	290.260	2.762	0	50	CFAA	
Cc1nc([C@@H](C)NCc2cccc([Si](C)(C)C)c2)n[nH]1	1775985156	FJWRQIJDTSNFAT-LLVKDONJSA-N	288.471	2.509	0	50	CFAA	
C=CC(=O)NCCCOc1ccc(Cl)cc1C	1336676736	PNYVYJGNSVCDNF-UHFFFAOYSA-N	253.729	2.720	0	50	CFAA	
c1ccc([C@@H]2CN(Cc3ncc[nH]3)C[C@H](C3CC3)O2)cc1	1529194587	ALTXAQKKHNMOSV-JKSUJKDBSA-N	283.375	2.762	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cccc(OC)c1OC	1529118535	MJWWHHIVUXXQDQ-UHFFFAOYSA-N	290.319	2.815	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1F	6730939	CDZFKNJMKWAVHX-VXGBXAGGSA-N	277.295	2.740	0	50	CFAA	
CC(C)Cc1nnc2sc(COc3ccccc3)nn12	11278722	AWTHEUKNNKZNEO-UHFFFAOYSA-N	288.376	2.963	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c1	13012940	MWZIZNFTGIVFDU-CYBMUJFWSA-N	282.343	2.752	0	50	CFAA	
CN1CC[C@H](n2ccnc2-c2ccc3ncccc3c2)C1=O	1857699700	VZLBXNPQEDVYRZ-HNNXBMFYSA-N	292.342	2.502	0	50	CFAA	
c1cn([C@H]2CCOC2)c(-c2ccc(-c3cc[nH]n3)s2)n1	1857714139	SYSMCOJONNUNBS-JTQLQIEISA-N	286.360	2.963	0	50	CFAA	
CCC[C@H]1CCCC[C@H]1NC(=O)NC1CCN(C)CC1	590631087	IVCRBXUYHIZFAM-DZGCQCFKSA-N	281.444	2.739	0	50	CFAA	
COC(=O)c1sccc1NC(=O)Cc1ccccc1F	8746203	GSONBQIGWPUOBF-UHFFFAOYSA-N	293.319	2.855	0	50	CFAA	
Oc1ccc(Cl)c(CN2CCC[C@H]2c2nc[nH]n2)c1	931143805	YDLBYWQYBJXAJW-LBPRGKRZSA-N	278.743	2.501	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CC12CCC(C(=O)O)CC2	1857778144	GTLWIWJOAIQIBA-OPASDULOSA-N	269.341	2.545	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3CN(C)C[C@H](C)O3)n2)cc1F	874434705	AQKUJKMRXDAMHF-GWCFXTLKSA-N	291.326	2.576	0	50	CFAA	
C[C@H]1CCN(C(=O)c2cccnc2NC2CCCC2)C1	1875264629	ACDILFNGZZRHQH-LBPRGKRZSA-N	273.380	2.918	0	50	CFAA	
C=CC(=O)N[C@@H](Cc1cccc(O)c1)c1ccccc1	1875375303	YJLHFFBZUCPWJP-INIZCTEOSA-N	267.328	2.978	0	50	CFAA	
COc1cc(CN2CCCC[C@@H]2[C@@H](C)N)ccc1C	261950879	FYCOWUFFGMNIPM-UKRRQHHQSA-N	262.397	2.705	0	50	CFAA	
CC(C)(C)[C@@H]1CCCN1C(=O)CC1(C(=O)O)CCC1	263523480	IMMMXSWSFQCLDD-NSHDSACASA-N	267.369	2.669	0	50	CFAA	
CCn1nncc1CNCC1CCC(C(C)C)CC1	417938996	VHISZIGCQRCTPK-UHFFFAOYSA-N	264.417	2.850	0	50	CFAA	
Cc1cc(F)ccc1C(=O)NCC[C@H]1CCCOC1	529607534	GNISXFMWNJPKEM-GFCCVEGCSA-N	265.328	2.681	0	50	CFAA	
CCc1ncc(CN[C@@H]2CCCc3ncccc32)o1	631630851	FZNLYAZNVGAGRZ-CQSZACIVSA-N	257.337	2.799	0	50	CFAA	
CN(Cc1ccc(O)cc1)C1=NC[C@H](c2ccccc2)N1	2325864421	NYCMCKZYFFFWFE-MRXNPFEDSA-N	281.359	2.525	0	50	CFAA	
Cc1cccc(OC[C@H](O)Cn2cnc3ccccc32)c1	112286	DRCKRJXZTWMZAX-CQSZACIVSA-N	282.343	2.785	0	50	CFAA	
Cc1ccc(OC(=O)C(F)(F)F)c2c1NCCC2	273763	ACHHDVPRSZJILA-UHFFFAOYSA-N	259.227	2.821	0	50	CFAA	
O=C(COc1ccccc1)Oc1nc2ccccc2o1	408044	BKJYFLCYWSDSGJ-UHFFFAOYSA-N	269.256	2.812	0	50	CFAA	
Fc1cccc(-c2ccc(N=c3cncc[nH]3)nc2)c1F	2356151365	FVEDBJAVEBDIFC-UHFFFAOYSA-N	284.269	2.982	0	50	CFAA	
CCCC(=O)OCC(=O)c1ccc(Br)cc1	2810052	RALLTEHXOOWFSX-UHFFFAOYSA-N	285.137	2.975	0	50	CFAA	
CC[C@@H](C)NC(=O)C(=O)Nc1ccc(OCC(C)C)cc1	2812122	PYSDTXRHGQWAIM-GFCCVEGCSA-N	292.379	2.575	0	50	CFAA	
CCNC(=O)c1cccc(OCCOc2ccccc2)c1	8563556	PRINXZOUUGGPAH-UHFFFAOYSA-N	285.343	2.894	0	50	CFAA	
Cc1cccc(NCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1	100108275	MUCMBWQHFCADGR-ZIAGYGMSSA-N	272.348	2.540	0	50	CFAA	
O=C(O)c1cc(C(F)(F)F)nn1-c1ccccc1	26441259	IDYISPLRQSPMME-UHFFFAOYSA-N	256.183	2.589	0	50	CFAA	
O=C(Nc1nncs1)N1CCC[C@@H](c2ccccc2)C1	55269817	GUJFGKJZYOATTQ-GFCCVEGCSA-N	288.376	2.950	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC[C@H]2C(=O)O)CC1	310009289	YACOCSGNAPWKKA-NSHDSACASA-N	283.368	2.888	0	50	CFAA	
CN(CCOc1cccc(Cl)c1)Cc1ncc[nH]1	109827225	OOIIOCPZGYFTGS-UHFFFAOYSA-N	265.744	2.574	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CC[C@@]3(CCCNC3)C2)cc1C	67850736	WKFREQIQCMNAAR-GOSISDBHSA-N	286.419	2.828	0	50	CFAA	
Nc1cc(Cl)c(F)cc1I	115815405	RTKFGFUTNPBWIA-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	
Cc1ccnc(SCC(=O)Nc2cc(F)ccc2F)n1	10230962	DXHYAVGMESVKHM-UHFFFAOYSA-N	295.314	2.794	0	50	CFAA	
COc1ccc(CC(=O)N2CCOC23CCCCC3)cc1	28292575	MFKBUNMRVYJAGQ-UHFFFAOYSA-N	289.375	2.757	0	50	CFAA	
Cc1cccc(NC(=O)CCc2nc(-c3ccco3)no2)n1	21524059	XIMMAQSBPXPLBF-UHFFFAOYSA-N	298.302	2.604	0	50	CFAA	
CC(C)N(Cc1cc2ccccc2o1)C[C@@H]1CCC(=O)N1	65425901	RWIIFUSYWAUMPZ-AWEZNQCLSA-N	286.375	2.922	0	50	CFAA	
OCCNc1nc(NCc2ccccc2)nc2ccccc12	29078371	TWMQCTQYFFVMST-UHFFFAOYSA-N	294.358	2.646	0	50	CFAA	
CC(=O)N1CCC[C@H](c2[nH]ncc2-c2ccccc2F)C1	20857214	MYSZTCSMUQGFTL-LBPRGKRZSA-N	287.338	2.942	0	50	CFAA	
Cc1cc(CN2CCN(c3ccccc3O)CC2)c(C)o1	20541100	MUPGYIBULFNGHW-UHFFFAOYSA-N	286.375	2.924	0	50	CFAA	
FC(F)(F)c1ccc2nnc(-c3nccs3)n2c1	32541407	ZMSZNQMBKHGNPO-UHFFFAOYSA-N	270.239	2.872	0	50	CFAA	
COc1cc(-c2cn[nH]c2)cc2cc(C(=O)O)oc12	67743661	GCQUQUWSMKHNAZ-UHFFFAOYSA-N	258.233	2.530	0	50	CFAA	
CCOc1ccc2ccccc2c1C(=O)N1CCOCC1	1056590	DZXMFKZACIVAPK-UHFFFAOYSA-N	285.343	2.711	0	50	CFAA	
O=C(CCc1ccccc1)Nc1cccc2nonc12	4743005	WGSHTIZJRDODBF-UHFFFAOYSA-N	267.288	2.794	0	50	CFAA	
FC(F)(F)c1cccn2c(-c3cccnc3)nnc12	32592873	XWHFLOMJGFWYCX-UHFFFAOYSA-N	264.210	2.810	0	50	CFAA	
CC[C@@H]1CCN1Cc1nc2c(s1)CN(C(C)C)CC2	430184505	AWVVZDGUYZDUDB-GFCCVEGCSA-N	279.453	2.894	0	50	CFAA	
COc1cc(C)c(NC(=O)C(F)(F)Cl)cc1OC	152932477	PWMJNEDLVRAVKD-UHFFFAOYSA-N	279.670	2.782	0	50	CFAA	
O=C(CCc1ccoc1)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O	331535795	NRAKDPQVGIMIJW-OAGGEKHMSA-N	291.391	2.754	0	50	CFAA	
Cc1nccc(NC(=O)NC[C@@H]2CCCCC2(F)F)n1	333528849	PQERHNFDCJEGQQ-JTQLQIEISA-N	284.310	2.732	0	50	CFAA	
Cc1ncc([C@H](C)N[C@@H]2[C@@H]3CCCO[C@@H]3C2(C)C)c(C)n1	374573425	CAUQLRPOHXMACT-YUDUHTQSSA-N	289.423	2.948	0	50	CFAA	
OCCCn1cnc(SCc2ccc(Cl)cc2)n1	129005054	JHTJEGHOTFQJIP-UHFFFAOYSA-N	283.784	2.606	0	50	CFAA	
Cc1cc(-c2nc([C@H](C)NC(N)=O)no2)c(Cl)cc1F	335205042	ONYOAZUCFWLVEP-LURJTMIESA-N	298.705	2.567	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cccc2ccnn12	72156204	ZFQACVJTGLRYFC-CYBMUJFWSA-N	269.348	2.905	0	50	CFAA	
O=C(O)C1CCN(c2nc(C3CCCCC3)ns2)CC1	263163887	IOGWNAORFOGWBV-UHFFFAOYSA-N	295.408	2.887	0	50	CFAA	
CC(C)(C)OC(=O)Cc1cc(Br)ccn1	238122336	YRGXZFJOWJAGQO-UHFFFAOYSA-N	272.142	2.728	0	50	CFAA	
C[C@@H]1CN(c2ncnc3ccsc23)C[C@@]1(O)C1CCC1	91550756	OMJYMVXNKYSELR-BMIGLBTASA-N	289.404	2.679	0	50	CFAA	
Cc1nccn1[C@H](C)C(=O)NCCCOC1CCCCC1	426635496	PSXQWSGIEVEQEK-CYBMUJFWSA-N	293.411	2.608	0	50	CFAA	
Cc1ccnc(NCc2nc(C3CCCCC3)no2)n1	95378821	FNDVQSFVATVOTR-UHFFFAOYSA-N	273.340	2.828	0	50	CFAA	
C[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O	97759091	NLLKKUUMSBCHLC-YPMHNXCESA-N	277.320	2.508	0	50	CFAA	
COC[C@H]1CCC[C@H]1Nc1nc2c(s1)c(C)nn2C	95496904	DEWVLVQGWBHDFO-NXEZZACHSA-N	280.397	2.565	0	50	CFAA	
CCc1nc(C)sc1CN1CC[C@@](O)(C2CC2)[C@H](C)C1	92065259	IPFGJTXTXXZGAU-BZNIZROVSA-N	294.464	2.997	0	50	CFAA	
Cc1ccc([C@H]2CC(=O)c3ccc(=O)[nH]c3C2)s1	95117800	LUSNYAGRXBGBMX-SECBINFHSA-N	259.330	2.658	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(CCCc2ccco2)C1	244884178	YGUZKAUAADGBPC-CQSZACIVSA-N	262.397	2.771	0	50	CFAA	
C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)C[C@H]1C	267809254	VKIJFJXFDMJMAP-RKDXNWHRSA-N	253.733	2.855	0	50	CFAA	
O=C(NCC1CC1)c1cc2cc(C(F)(F)F)cnc2[nH]1	263639685	DKLYCINFFXYGLT-UHFFFAOYSA-N	283.253	2.722	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1ccc(Cl)cn1)c1nccn1C	299768637	LOAALWPURMJNJB-GFCCVEGCSA-N	292.770	2.596	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)C(=O)[C@]1(C)CCCCO1	584902569	MPUBKMBKDNZVND-KRWDZBQOSA-N	299.374	2.547	0	50	CFAA	
COc1ccc(Cc2nc(Cc3c(C)noc3C)n[nH]2)cc1	584892633	CZFDNINVSNGSIZ-UHFFFAOYSA-N	298.346	2.600	0	50	CFAA	
CC1=C(CN(C)[C@@H](C)CC(N)=O)C(C)(C)CCC1	952872812	CRCSFBIMHPCDBT-LBPRGKRZSA-N	252.402	2.709	0	50	CFAA	
CCc1ncnc(NCc2cnc(C(C)C)[nH]2)c1F	1472886362	URPFRNCZYATKTJ-UHFFFAOYSA-N	263.320	2.637	0	50	CFAA	
CS[C@H](C)CCNC(=O)[C@H](O)c1ccccc1Cl	170591190	GLWSJIOQGHQXLA-BXKDBHETSA-N	287.812	2.631	0	50	CFAA	
C[C@@H]1OCC[C@@H]1[S@@](=O)Cc1ncc(-c2ccccc2)o1	170689310	YMRMONQRCNRSGV-YZIJFISFSA-N	291.372	2.768	0	50	CFAA	
C[C@@H](NC[C@H]1CCC[C@@H]1O)c1cc2cnccc2o1	668230338	NULIVVZAZKQEHK-WZRBSPASSA-N	260.337	2.639	0	50	CFAA	
CCCc1nccnc1NC(=O)[C@@H]1CC(C)(C)OC1(C)C	637410594	BBPFWJFVIGZCKA-NSHDSACASA-N	291.395	2.961	0	50	CFAA	
CCCc1nc(C(=O)N[C@@H](C(C)C)C2(CO)CCC2)co1	581736074	KVAWKDCMXQOTRJ-AWEZNQCLSA-N	294.395	2.544	0	50	CFAA	
Cc1cc(=O)c(C(=O)N2C[C@]3(C)CC[C@@H](C3)C2(C)C)c[nH]1	585128784	NNWFRKRZKIIVSJ-YVEFUNNKSA-N	288.391	2.724	0	50	CFAA	
FC(F)(F)c1ccc(N2CCc3nocc3C2)nc1	585122459	JWHMZFFXWSKCOI-UHFFFAOYSA-N	269.226	2.651	0	50	CFAA	
OC[C@H]1CCCN(Cc2nccc3c2CCCC3)CC1	894647910	FSVMQXOUDQWORX-AWEZNQCLSA-N	274.408	2.555	0	50	CFAA	
Cc1nn(C)c2ncc(NC(=O)N3CC[C@H]3C(C)C)cc12	652304953	UNKSSJJGCRTGGQ-ZDUSSCGKSA-N	287.367	2.539	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC[C@@H](c2ccccn2)C1	570077638	GSBLSFBDXYORFG-CYBMUJFWSA-N	269.348	2.738	0	50	CFAA	
CCc1nccn1C[C@H](C)N1CCC(F)(F)CC1	1506417298	MEANWDCFJYBRRA-NSHDSACASA-N	257.328	2.565	0	50	CFAA	
O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1cnsc1	1857687709	AUNDKEIOQSLISM-VIFPVBQESA-N	287.266	2.572	0	50	CFAA	
Cc1ccnn1CCN1CCC[C@H]1c1nc(C(C)C)no1	1529144012	BNBZNNQUOGSZRL-ZDUSSCGKSA-N	289.383	2.535	0	50	CFAA	
C[C@H](c1ccccn1)N(C)Cc1ccc(CC(=O)O)cc1	1529189277	JWBVOIKBEOVZBE-CYBMUJFWSA-N	284.359	2.902	0	50	CFAA	
CC(C)(C)c1nn(Cc2ccon2)cc1Br	408525190	OXZYTDQAHGJLCK-UHFFFAOYSA-N	284.157	2.979	0	50	CFAA	
Cc1ccc([C@H](C)Nc2ncc(F)c(N(C)C)n2)cn1	1772700655	FQMASRKXHVOQGA-JTQLQIEISA-N	275.331	2.558	0	50	CFAA	
CCCCc1nc(CN2CCC[C@H]2C2(O)CC2)c(Cl)[nH]1	1772814579	ILXGNSASIDRGHT-LBPRGKRZSA-N	297.830	2.895	0	50	CFAA	
Cn1cc(-c2nc(-c3cnccn3)no2)c2ccccc21	19146642	ARTNUBGNAISWSP-UHFFFAOYSA-N	277.287	2.685	0	50	CFAA	
CCc1ncnc(NCc2csc(C)n2)c1F	157970232	WVUJWNGMNWQLGY-UHFFFAOYSA-N	252.318	2.555	0	50	CFAA	
O=C(O)c1ccc(-c2nccn2CC[C@@H]2CCOC2)cc1	1857717640	QWJKIYHFHKZSAC-GFCCVEGCSA-N	286.331	2.675	0	50	CFAA	
CCCc1nc(C)cc(-c2cccc3nc(O)[nH]c23)n1	1857720857	NQZGCEIQQXCWNY-UHFFFAOYSA-N	268.320	2.986	0	50	CFAA	
Cn1nccc1[C@H]1OCC[C@@H]1Nc1ncc(Cl)cc1F	424094538	LVNFWKFZMSLWES-JQWIXIFHSA-N	296.733	2.550	0	50	CFAA	
Cc1ccnc([C@H](C)n2ccnc2-c2cccnc2O)c1	1875246975	IHGWGXWZIMSDJN-LBPRGKRZSA-N	280.331	2.963	0	50	CFAA	
Nc1ccc(C(=O)N2CCCc3ccccc32)cc1	4821234	KZYCNMIZJOEZLC-UHFFFAOYSA-N	252.317	2.862	0	50	CFAA	in-vitro
c1ccc(CN2CCN(c3nc4ccccc4[nH]3)CC2)cc1	271913	NNEUOOZOWHIWQD-UHFFFAOYSA-N	292.386	2.885	0	50	CFAA	
COC1(CC(=O)Nc2ccc3c(c2)CCN3)CCC1	234626894	ZGTVIWKLAJITSW-UHFFFAOYSA-N	260.337	2.552	0	50	CFAA	
CC1CCC(N(C)C(=O)c2ccc3n2CCN[C@@H]3C)CC1	912081919	PPPVNEHGEVJBQE-ROKHWSDSSA-N	289.423	2.803	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cccnc2NC2CCCC2)C1	1875264628	ACDILFNGZZRHQH-GFCCVEGCSA-N	273.380	2.918	0	50	CFAA	
Cc1nc(N[C@H]2CN3CCC2CC3)c2sccc2n1	95392204	DKPVMFFICBGLLG-LBPRGKRZSA-N	274.393	2.506	0	50	CFAA	
O=C(NC[C@H]1OCCc2ccccc21)c1ccc(F)cc1	72697	IPHGCYFWHNJLAM-MRXNPFEDSA-N	285.318	2.870	0	50	CFAA	
CCCc1nnc(SCc2ccc(Cl)cc2)n1N	130944	JJMOSRQSCKITQT-UHFFFAOYSA-N	282.800	2.890	0	50	CFAA	
Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2s1	185880	CGBGMLVHVZIGGJ-UHFFFAOYSA-N	281.280	2.898	0	50	CFAA	
CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1	188956	RJZHDQICKKWTNH-UHFFFAOYSA-N	281.267	2.780	0	50	CFAA	
S=c1oc(-c2ccncc2)nn1CCc1ccncc1	302413	UIXFSWCDVDXQSI-UHFFFAOYSA-N	284.344	2.905	0	50	CFAA	
O=C(O[C@@H]1CCCC[C@H]1O)c1ccc(Br)o1	364466	LXKZMEJUXZNDRG-HTQZYQBOSA-N	289.125	2.502	0	50	CFAA	
CC(=O)c1cccc(NC(=O)Nc2cccnc2)c1	621329	OVSZXHQAHHKCKJ-UHFFFAOYSA-N	255.277	2.928	0	50	CFAA	
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1	2083613	WEDABFJUBIFUAY-AWEZNQCLSA-N	291.347	2.761	0	50	CFAA	
Cc1cc(C)c2c(c1)NC(=O)[C@@]2(O)c1c[nH]c2ccccc12	2211753	QJZUDPXWSRWCTB-GOSISDBHSA-N	292.338	2.973	0	50	CFAA	
Cc1ccc2c(c1)CCCN2C(=O)c1cccnc1	2561900	YGEYHXCRZDPSNW-UHFFFAOYSA-N	252.317	2.983	0	50	CFAA	
CC(C)C[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C	2572410	ILHMTULQPDRVLS-SNVBAGLBSA-N	259.346	2.791	0	50	CFAA	
Cc1cc(OCC(=O)NCc2ccccn2)ccc1Cl	2760060	FSLRHLWVCZHWCK-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
CC(C)(C)NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1	4505060	QENBVIBXYYHQDR-LBPRGKRZSA-N	280.755	2.748	0	50	CFAA	
Cc1ccc(-c2noc(CNC(=O)c3ccco3)n2)cc1	4851714	ZZAVTRDVTHFPMR-UHFFFAOYSA-N	283.287	2.568	0	50	CFAA	
Cc1nc2ccccc2n1S(=O)(=O)c1cccs1	6700545	LKOICHODDPGANF-UHFFFAOYSA-N	278.358	2.643	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)NCc1ccccc1	6703364	QOYXKRBKRYXCPG-ZDUSSCGKSA-N	285.343	2.779	0	50	CFAA	
COc1cc(N[C@H](C)c2nccn2C)cc(-n2cccn2)c1	225452636	KHAQOTFDVYMZGI-GFCCVEGCSA-N	297.362	2.788	0	50	CFAA	
O=C(Cc1ccn[nH]1)N[C@H]1CC[C@H](c2cccc(F)c2)C1	280344003	WPKLAHYKEDBQMM-JSGCOSHPSA-N	287.338	2.544	0	50	CFAA	
Cc1ccc(C)c(OCCCCN2CCNCC2)c1C	20118603	AGGWDYYVQAPCAP-UHFFFAOYSA-N	276.424	2.676	0	50	CFAA	
O=C1C[C@@H](Cc2ccccc2)C(=O)N1c1ccc(F)cc1	101211271	URFYTXXBXRQARD-CYBMUJFWSA-N	283.302	2.948	0	50	CFAA	
CCC(C)(C)c1ccc(OCCN2CCNCC2)cc1	20293416	ZBIJRRQSIPYPQJ-UHFFFAOYSA-N	276.424	2.658	0	50	CFAA	
Cc1nnc(N2CCC[C@@H](CC(F)(F)F)C2)nc1C	420629955	PKSDJVPJCPLOCE-JTQLQIEISA-N	274.290	2.657	0	50	CFAA	
O=C(NCCOc1ccc(F)cc1)c1ccc(F)cc1	22479887	APDWOFWMZVBKQV-UHFFFAOYSA-N	277.270	2.774	0	50	CFAA	
O=C(NCc1ccno1)c1cccc(OC(F)(F)F)c1	352116145	SMWAYXIQFXSJTE-UHFFFAOYSA-N	286.209	2.503	0	50	CFAA	
CCCc1nc(CNC(=O)Cc2csc(C)n2)cs1	65528259	DTXQBNHAWKDMFN-UHFFFAOYSA-N	295.433	2.719	0	50	CFAA	
CC(C)c1nc(CN(C)C(=O)c2ccno2)cs1	67851175	MMINBOGELBYKHS-UHFFFAOYSA-N	265.338	2.527	0	50	CFAA	
C[C@@H]1[C@@H](NC[C@@H](CO)Cc2ccccn2)CCC[C@H]1C	252487294	VGULFCFEMANQHA-AESZEHBQSA-N	276.424	2.647	0	50	CFAA	
C[C@@H](c1ccncc1)N(C)Cc1cnn(C)c1C1CC1	71746045	LCTKHEUPCMJBRW-LBPRGKRZSA-N	270.380	2.886	0	50	CFAA	
CCN(Cc1cnn(C)c1)Cc1c(F)cc(OC)cc1F	215731654	AJXWUANMJPLKLM-UHFFFAOYSA-N	295.333	2.729	0	50	CFAA	
CC(C)n1ccc(CN2CCCc3c(C(N)=O)cccc32)n1	172012002	NBBUVRLPJAMWHQ-UHFFFAOYSA-N	298.390	2.516	0	50	CFAA	
CCc1nc(N[C@@H](CC)CO)c2cc(C)sc2n1	41090761	LCBLZFCJPZERRT-VIFPVBQESA-N	265.382	2.745	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)N2CC(OC(F)F)C2)CC1	335504288	TVLBAYXKOZTYSM-JTQLQIEISA-N	259.296	2.573	0	50	CFAA	
CCc1cc(N2CCC(F)(F)CC2)n2nccc2n1	72476112	KDDLHXPKFFJEEJ-UHFFFAOYSA-N	266.295	2.527	0	50	CFAA	
CSc1ccccc1CC[C@@H]1CCS(=O)(=O)C1	82109619	WHWHFBRSHNPHTF-LLVKDONJSA-N	270.419	2.776	0	50	CFAA	
Cc1nnc(CNC(=O)C2CCC(c3ccccc3)CC2)o1	608114059	KZRCRWDMPYOCTG-UHFFFAOYSA-N	299.374	2.968	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2ccc(C)n2C)cs1	336364254	GVZOXOCKJVERLG-VIFPVBQESA-N	263.366	2.589	0	50	CFAA	
CCc1nn(C)c(Nc2nc3c(s2)c(C)nn3C)c1C	95511337	WXKBZUXGGNFKFE-UHFFFAOYSA-N	290.396	2.686	0	50	CFAA	
C[C@@H]1CCC[C@@H]1NC(=O)N[C@H]1CCO[C@@]2(CCSC2)C1	332685988	IOSXZQBBEJPNCL-OSFYFWSMSA-N	298.452	2.529	0	50	CFAA	
CC[C@H](O)Cn1nc(CSc2ccccc2)nc1C	91637067	KBZHABSSQXISGK-LBPRGKRZSA-N	277.393	2.650	0	50	CFAA	
Cc1n[nH]c(C)c1CCN(C)[C@H](/C=C/C(C)(C)C)C(=O)O	95367618	SBOGSYQKZLYNOX-RCQQVGEISA-N	293.411	2.556	0	50	CFAA	
COc1cccc(C[C@H]2COc3c(cccc3OC)C2)n1	95527456	MFTAFEPKGOUMBV-LBPRGKRZSA-N	285.343	2.893	0	50	CFAA	
CC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)c1cccs1	245339006	PXNLDNSWEWZSLB-FBIMIBRVSA-N	252.335	2.718	0	50	CFAA	
CCOC(=O)c1ccc2c(c1)nnn2C1CCCC1	242592273	OPKZZBYBHMSJDI-UHFFFAOYSA-N	259.309	2.723	0	50	CFAA	
Cc1cc(C)n(CCCN(C)C[C@H]2CCN(C(C)C)C2)n1	244690847	IXZOGUHGXSGMEM-QGZVFWFLSA-N	292.471	2.552	0	50	CFAA	
CCCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]1C	261361496	AUMQUVNLMMEFEG-XJKSGUPXSA-N	261.365	2.949	0	50	CFAA	
O[C@H]1CC[C@H](N[C@H]2CCCOc3ccc(F)cc32)CC1	577639817	XUFBAWQVGHKWPO-YDHLFZDLSA-N	279.355	2.933	0	50	CFAA	
Cc1nc([C@@H](C)NC2CSCCSC2)cs1	584886529	CLVWHTCPNNYRRV-MRVPVSSYSA-N	274.480	2.951	0	50	CFAA	
O=c1c2c(C(F)(F)F)cccc2ncn1C[C@@H]1CCCO1	584890240	ANUNFWNGXUSOOC-VIFPVBQESA-N	298.264	2.594	0	50	CFAA	
O=C(c1ccns1)N1CCC[C@@H]1c1cccnc1	1353403040	PXOIGZXWNFEDAH-LLVKDONJSA-N	259.334	2.515	0	50	CFAA	
Clc1ccc(Br)c(N2CCOCC2)c1	65337352	BBOQXICRCYNALX-UHFFFAOYSA-N	276.561	2.939	0	50	CFAA	in-vitro
Cc1ncn(CCNCc2cccc(OC(F)F)c2)c1C	952984518	XJRNILPNOAEXBU-UHFFFAOYSA-N	295.333	2.891	0	50	CFAA	
Cc1ccc(NC(=O)Cc2cncn2C)cc1Cl	186824503	PLWHTKXNMTUDPJ-UHFFFAOYSA-N	263.728	2.563	0	50	CFAA	
CSCc1cccc(CNc2cn[nH]c(=O)c2Cl)c1	170602865	FUGXGNAQUXANIK-UHFFFAOYSA-N	295.795	2.898	0	50	CFAA	
C[C@@H]1CN(c2ccncc2Cl)CC2(CCOCC2)O1	279417690	JXLMTKYDOGLMSB-LLVKDONJSA-N	282.771	2.509	0	50	CFAA	
CCCn1c(C(=O)N[C@@H](C)c2nc[nH]n2)cc2ccccc21	188123805	GBZSOILKFLREAI-NSHDSACASA-N	297.362	2.660	0	50	CFAA	
CC1(C)CN(C(=O)C[C@@H]2CCCO2)CC2(CCCC2)O1	189372471	LIEDAMCDVBEBHI-ZDUSSCGKSA-N	281.396	2.506	0	50	CFAA	
CCCC[C@@H](CC)CN1C(=O)[C@@H](COCC)N(C)C1=O	683263881	RPJLRKOIWOFALR-CHWSQXEVSA-N	284.400	2.502	0	50	CFAA	
O=C(NCc1cccnc1)C(F)(F)c1c(F)cccc1F	756844238	JWAUHCQEUNWUGB-UHFFFAOYSA-N	298.239	2.768	0	50	CFAA	
Cc1ccc2c(C)cc(NCC(=O)NC3CC3)nc2c1C	1153757579	XXPHNJGEXCYRQA-UHFFFAOYSA-N	283.375	2.851	0	50	CFAA	
C[C@H](CNc1nc(Cl)[nH]c2ncnc1-2)c1ccncc1	1655741185	PDAAJSABIIPOHV-MRVPVSSYSA-N	288.742	2.569	0	50	CFAA	
O=C(c1cc[nH]c1)N1CCC([C@H](O)c2cccs2)CC1	1506415489	XZLPUWXTSAUDOE-AWEZNQCLSA-N	290.388	2.662	0	50	CFAA	
Nc1n/c(=N\c2ccccc2)n2c(n1)sc1ccccc12	98917	RNMGGUBWJPTGAZ-UHFFFAOYSA-N	293.355	2.759	0	50	CFAA	
CCOC(=O)[C@@H]1CCCc2sc(-c3cnn(C)c3)nc21	129959705	RQKVWEIZGYZDDW-SNVBAGLBSA-N	291.376	2.527	0	50	CFAA	
CCCCNC(=O)c1ccc(Br)cc1	3163049	QSUXNVNNPIUCAH-UHFFFAOYSA-N	256.143	2.979	0	50	CFAA	in-vitro
C[C@H]1C[C@@H](C)CN(C[C@H](O)COCc2ccccc2F)C1	5524258	SPIIONDFFFARTK-LZWOXQAQSA-N	295.398	2.681	0	50	CFAA	
Cc1ccccc1-c1cnnc(NCCCn2cccn2)n1	12704012	OAKSQPNGBKGNKC-UHFFFAOYSA-N	294.362	2.546	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1O	16649698	NGVIYVPDKPVFHP-OLZOCXBDSA-N	267.756	2.716	0	50	CFAA	
c1ccc(C2CCC(NCCN3CCOCC3)CC2)cc1	19636414	YUKQBEKEGHHHBG-UHFFFAOYSA-N	288.435	2.635	0	50	CFAA	
COc1cccc(NC(=O)OC(C)(C)C)c1CCO	164823415	VOZHLRKJFHTWIG-UHFFFAOYSA-N	267.325	2.577	0	50	CFAA	
C[C@H](N[C@H]1CC[C@H](CN)C1)c1nc2c(s1)CCCC2	331753286	HJGBLZQCHANUNJ-SRVKXCTJSA-N	279.453	2.800	0	50	CFAA	
Cc1nc(CO[C@H]2CCN(c3ccncc3C)C2)cs1	377180147	RBSBCPVDPIXFDU-AWEZNQCLSA-N	289.404	2.950	0	50	CFAA	
CCC(=O)Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1	265513819	SDNPWHQNBIOGKX-ZIAGYGMSSA-N	263.337	2.717	0	50	CFAA	
Cc1cc(F)ccc1COC(=O)c1cccc2nn[nH]c12	800207271	STWDYLFDGREMBM-UHFFFAOYSA-N	285.278	2.762	0	50	CFAA	
Oc1ccc2c(c1)O[C@H](c1nc(C3CCC3)no1)CO2	864232840	DQSOOTTUTGNMDH-LBPRGKRZSA-N	274.276	2.555	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCC3(CC2)OCCO3)C1	953089946	QSUUYYHMKUALCP-UHFFFAOYSA-N	283.368	2.541	0	50	CFAA	
C[C@H](Nc1ccc(C(F)(F)F)cn1)C(=O)N1CC[C@H]2C[C@@H]21	1875313429	NVMNVXMOQQMERE-QXEWZRGKSA-N	299.296	2.522	0	50	CFAA	
CC1(C)COc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc21	1875378356	AVGNWQPRNAMHNL-SCLBCKFNSA-N	273.376	2.830	0	50	CFAA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(Cc2ccccc2)C1	888102975	XPSNMYHUBDDSHD-CVEARBPZSA-N	285.391	2.989	0	50	CFAA	
C[C@H](N)[C@H]1CCCCN1C(=O)c1cccc(F)c1Cl	156482623	FFNZZTWKSUYEQS-JOYOIKCWSA-N	284.762	2.821	0	50	CFAA	
Cc1cccc(C(=O)N(C[C@H]2CCCN2)C2CC2)c1C	186528454	UVASQIIXBAAKST-CQSZACIVSA-N	272.392	2.660	0	50	CFAA	
CC(C)c1cc(NC[C@@H](C(C)C)N(C)C)ncn1	95362634	QVWRZGVUXKBABB-ZDUSSCGKSA-N	250.390	2.598	0	50	CFAA	
Cc1noc(-c2ccccc2NC(=O)c2cccnc2)n1	22462537	IAPAXCHKYMGNAR-UHFFFAOYSA-N	280.287	2.692	0	50	CFAA	
CC1(C)CC[C@@]2(C[C@@H]2CNC2=NCCN2)c2ccccc21	2325745011	PHRKNARVJXWEAD-ACJLOTCBSA-N	283.419	2.565	0	50	CFAA	
CN(CCC1CCCCC1)C(=O)CO[C@H]1CC[C@H](N)CC1	2325768345	HENDKBROSJUKRL-WKILWMFISA-N	296.455	2.702	0	50	CFAA	
O=C(O[C@@H]1C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1)c1conc1C1CCC1	2325807199	HJAJXIGDZNTJDE-RBQFQAMWSA-N	289.331	2.665	0	50	CFAA	
CN1CCN(C(=O)N(C)[C@H]2CCC[C@H]2C(C)(C)C)CC1	2325827716	OCFKUMXTDLANMA-KGLIPLIRSA-N	281.444	2.500	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1	111378	CXIQBWNPRVRTCI-CQSZACIVSA-N	294.354	2.987	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)c2ccco2)c1	170732	YJNNTDVUAORMGQ-UHFFFAOYSA-N	260.318	2.715	0	50	CFAA	
Cc1cc(NC(=O)CN2CCCC2)c2ccccc2n1	190810	JZKSWRPUEAMBTI-UHFFFAOYSA-N	269.348	2.578	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2CCCCC2)c(C)c1	240335	XZGLTDWPPLANGO-HNNXBMFYSA-N	263.381	2.529	0	50	CFAA	
COc1ccc(CSc2nnnn2-c2ccccc2)cc1	258532	MLYXSMGYQPLMCB-UHFFFAOYSA-N	298.371	2.963	0	50	CFAA	
O=C(NCc1ccco1)c1ccc2ccccc2n1	269699	DNSJTDCLPDQFER-UHFFFAOYSA-N	252.273	2.758	0	50	CFAA	
Cc1cc(C)nc(SCCN2CCCCC2)n1	271481	NLPMHYDQVRNVFH-UHFFFAOYSA-N	251.399	2.671	0	50	CFAA	
COc1ccc(OCCn2c(CO)nc3ccccc32)cc1	317760	KNLKRQNIMOZPMV-UHFFFAOYSA-N	298.342	2.616	0	50	CFAA	
Cc1ccc(C)c([C@@H](C)NC(=O)c2cnccn2)c1	372230	NFJLOWMEKGZDAI-GFCCVEGCSA-N	255.321	2.584	0	50	CFAA	
CC(=O)c1cccc(NC(=O)Nc2ccccc2C(N)=O)c1	612295	NJLUCSYDKZIEJH-UHFFFAOYSA-N	297.314	2.632	0	50	CFAA	
Cc1nn(C)c2nc3ccccc3c(NCCCN(C)C)c12	1610358	PEGJUOKGCQTYPH-UHFFFAOYSA-N	297.406	2.794	0	50	CFAA	
CCCN=c1ncc(-c2ocnc2Cc2ccccc2)c[nH]1	2356142660	BLFINHXJLUIHLH-UHFFFAOYSA-N	294.358	2.966	0	50	CFAA	
O=C(CSCCO)Nc1cccc2ccccc12	2828913	ZJIABWQUQXMIGR-UHFFFAOYSA-N	261.346	2.504	0	50	CFAA	
CCOc1cc(C)c(-c2cc(N)[nH]n2)cc1OCC	4234682	RAAYDLCCYLGEAU-UHFFFAOYSA-N	261.325	2.765	0	50	CFAA	
CCc1ccccc1NC(=O)NCc1ccccn1	6715785	CNYRPKJUDOZKGX-UHFFFAOYSA-N	255.321	2.966	0	50	CFAA	
C[C@H](NC(=O)CCNC(=O)c1ccccc1)c1ccccc1	10463263	DKCQTMFRGYTUMR-AWEZNQCLSA-N	296.370	2.684	0	50	CFAA	
CCc1ccc(C(=O)N(C)CC(=O)OC(C)(C)C)s1	225530278	PQLFXZLGYRBQKK-UHFFFAOYSA-N	283.393	2.724	0	50	CFAA	
CCCSc1ncc(CNC[C@H]2CC(CC)=NO2)cn1	55090099	IVXQEKAYGANYDY-CYBMUJFWSA-N	294.424	2.623	0	50	CFAA	
CC[C@H](Nc1cccc(OC)c1)C(=O)NCc1ccco1	55283043	HZANDPRSSCMYQV-HNNXBMFYSA-N	288.347	2.795	0	50	CFAA	
CO[C@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1	170489249	VZRCISICAPPIRA-NSHDSACASA-N	273.254	2.566	0	50	CFAA	
CCOc1ccc2[nH]c(=O)c(CN(C)C(C)C)cc2c1	67692092	ANUOXMDSMRLRSO-UHFFFAOYSA-N	274.364	2.767	0	50	CFAA	
Cn1cc(-c2ccnc(N3CCC4(CCCC4)C3)n2)cn1	23191825	VGPYGQAIUQVWRF-UHFFFAOYSA-N	283.379	2.648	0	50	CFAA	
O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)cc1	1385904	KLMWWOUYTIXRSX-UHFFFAOYSA-N	269.279	2.632	0	50	CFAA	
CC(C)[C@H](C)C(=O)N1CCCN(C2CCCC2)CC1	172418653	WPJMVBKTRPVBPY-AWEZNQCLSA-N	266.429	2.755	0	50	CFAA	
Cn1cc(CN(C(=O)c2sccc2Cl)C2CC2)cn1	219025195	YMGGLPMXEUHQNY-UHFFFAOYSA-N	295.795	2.940	0	50	CFAA	
Cc1ccc(CN[C@H](c2nccn2C)C2CCOCC2)o1	284426113	FFOIUNFTQLAMDN-HNNXBMFYSA-N	289.379	2.579	0	50	CFAA	
c1cn(CCSc2c[nH]nn2)c(C2CCCCC2)n1	71748379	ULDCLPQUTCOYLO-UHFFFAOYSA-N	277.397	2.841	0	50	CFAA	
Cc1nc2ccccc2c(N2CC[C@H](CC(N)=O)C2)c1C	367927236	NSYOYBVJFSTQKB-CYBMUJFWSA-N	283.375	2.553	0	50	CFAA	
COc1ccc(CN2CCC(F)(F)CC2)cc1C(=O)O	215883146	OPSHWNNEZKDRAC-UHFFFAOYSA-N	285.290	2.625	0	50	CFAA	
C[C@H]1CN(CCSCc2ccccc2)CC[S@](=O)C1	241121833	JEELDIIOOVRKBY-LIRRHRJNSA-N	297.489	2.620	0	50	CFAA	
O=C(c1cccc2nc[nH]c12)N1CCC[C@H](OCC2CC2)C1	372355300	FXYJXVIHDPVLPJ-ZDUSSCGKSA-N	299.374	2.594	0	50	CFAA	
Sc1nnc(-c2ccc(Cc3ccccc3)o2)[nH]1	37625053	YMMKAKLIOKWEKP-UHFFFAOYSA-N	257.318	2.944	0	50	CFAA	
CC[C@](NC(=O)[C@H]1CC=CCC1)(C(=O)O)c1ccccc1	262445225	OPDHVWHIEAMJMP-SUMWQHHRSA-N	287.359	2.849	0	50	CFAA	
C[C@H](c1ccon1)N(C)Cc1cnc(-c2ccccn2)nc1	216407741	CENBCEOUXWWIAS-GFCCVEGCSA-N	295.346	2.720	0	50	CFAA	
Cc1cc(N(C)Cc2noc3c2CCCC3)n2nccc2n1	72479875	GWJOPUUILLLKSK-UHFFFAOYSA-N	297.362	2.541	0	50	CFAA	
O[C@H](C[C@@H](O)C(Cl)(Cl)Cl)c1ccccc1	71771231	JZWKDUCKNLOMLX-RKDXNWHRSA-N	269.555	2.841	0	50	CFAA	
Cc1ncsc1CCCNC(=O)c1cc(C(C)C)on1	77408382	JUIUFTUEXGWELU-UHFFFAOYSA-N	293.392	2.926	0	50	CFAA	
Nc1nc(Nc2ccc3c(c2)OCCO3)nc2ccccc12	41146377	HUJXIIXXMDNGRR-UHFFFAOYSA-N	294.314	2.727	0	50	CFAA	
CCC[C@@H]1CN(C(=O)c2sccc2C)C[C@H]1N(C)C	82107238	JXDJDBSYSCIVDS-CHWSQXEVSA-N	280.437	2.859	0	50	CFAA	
CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](N)C1	47218882	QPYZZPNFCAIMLT-ZDUSSCGKSA-N	259.328	2.984	0	50	CFAA	
Cc1ccc(-c2cccc(C(=O)NCC3CC3)c2)nn1	426478205	XQNSLRUBCHOKBE-UHFFFAOYSA-N	267.332	2.592	0	50	CFAA	
CCCc1nc(CNC(=O)c2cc[nH]c2C)cs1	426518875	YUXUGIXNFZUJLP-UHFFFAOYSA-N	263.366	2.662	0	50	CFAA	
CCCn1ncnc1-c1ccc(OC)c2ncccc12	426589966	LGAFYCKDNAIZKS-UHFFFAOYSA-N	268.320	2.912	0	50	CFAA	
c1ccc2c(c1)ccn2Cc1nc([C@@H]2CCOC2)no1	96165694	XYHJSQDFTIULCF-GFCCVEGCSA-N	269.304	2.577	0	50	CFAA	
Cc1nc([C@H](C)NS(=O)(=O)CC2CCCC2)cs1	330174299	ZAUNJJPYHYVJQZ-VIFPVBQESA-N	288.438	2.622	0	50	CFAA	
COc1cc(C)c(CN2CCC[C@@H]2CCO)cc1C	97636733	GNSPIJCPPPIBKO-OAHLLOKOSA-N	263.381	2.659	0	50	CFAA	
O=C(c1ccoc1)N1CCC[C@H](c2nccn2CC2CC2)C1	95497246	WUXTXWUFOWQTGQ-AWEZNQCLSA-N	299.374	2.906	0	50	CFAA	
c1cc2ccc(-c3nc([C@H]4CCOC4)no3)cc2[nH]1	96149254	RXMONKUALHPIMP-NSHDSACASA-N	255.277	2.722	0	50	CFAA	
CNc1ccnc(-c2c(OC)cc(C)cc2OC)n1	97553170	IZXXBTVYGIYPOP-UHFFFAOYSA-N	259.309	2.511	0	50	CFAA	
Cc1cnc(NCCCN2CCc3ccccc32)nc1	95389096	OPQDDOGISKHKDO-UHFFFAOYSA-N	268.364	2.650	0	50	CFAA	
CCCCc1ccc(-c2nc(C(=O)O)nn2C)cc1	534634815	IGQRYIOTWZXLEW-UHFFFAOYSA-N	259.309	2.523	0	50	CFAA	
CC[C@H](NC(=O)Cc1cc(C)no1)c1nc(C)c(C)s1	299761256	TVEURCBKRXQWRA-LBPRGKRZSA-N	293.392	2.866	0	50	CFAA	
COC[C@@H]1CCC[C@@H]1NC(=O)Cc1ccc(SC)cc1	1074613564	KDYBYXQPVWPXMY-ZFWWWQNUSA-N	293.432	2.882	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)c1csc(C)n1	822737014	NQZKTXSJSNNKAE-GFCCVEGCSA-N	275.377	2.860	0	50	CFAA	
CC(C)CN1CC[C@H](CN(C)C(=O)CSC(C)C)C1	584892307	UVHCKYODSHIGDU-CQSZACIVSA-N	286.485	2.564	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1	685939619	YVDASYPXKSZZQU-CTASWTNQSA-N	265.397	2.983	0	50	CFAA	
Cc1cccc(C)c1CN(C)C(=O)c1ccnc(N)c1	1341357817	BJICWSXHNNDXHU-UHFFFAOYSA-N	269.348	2.553	0	50	CFAA	
Cc1cc(CCC(=O)N2CC[C@H](N)C(C)(C)C2)c(C)s1	952845016	FDUQNQIALLTRKP-AWEZNQCLSA-N	294.464	2.883	0	50	CFAA	
CC[C@@H](C)[C@@H]1NC(=O)N(c2ccc(OC(F)F)cc2)C1=O	272359643	YNYHTLVNJRZICU-KCJUWKMLSA-N	298.289	2.759	0	50	CFAA	
CC(C)C[C@@H](NC(=O)/C=C/C(=O)N(C)C)c1ccccc1	1587745005	FAJKETFCUQYLMZ-AUECHBEKSA-N	288.391	2.534	0	50	CFAA	
CC[C@@H](C(=O)N(C)[C@H](C)c1ccccc1)N1CCCC1=O	193027572	XEEVPKIZCGGAJV-HIFRSBDPSA-N	288.391	2.607	0	50	CFAA	
Cc1noc(C)c1CCC(=O)Nc1cc([C@@H]2C[C@@H]2C)n[nH]1	194565289	TVJGCUZAQGOMLQ-QPUJVOFHSA-N	288.351	2.709	0	50	CFAA	
N[C@@H]1CCN(Cc2ccc(-c3ccccc3)s2)C1	216044197	NLOZKOKGQJHPAA-CYBMUJFWSA-N	258.390	2.948	0	50	CFAA	
CCCc1cc(N[C@H]2CCC[C@@H]2N(C)C)nc(C)n1	1616094034	HBIIRAFOFJGHCP-KBPBESRZSA-N	262.401	2.632	0	50	CFAA	
C[C@@H](CCc1cccc(F)c1)NCc1nnc2ccccn12	215643100	JFPBGSKDZKDDLP-ZDUSSCGKSA-N	298.365	2.979	0	50	CFAA	
COc1cccc(NS(=O)(=O)Cc2ccc(F)cc2)c1	16579404	NISWDKLRALKWET-UHFFFAOYSA-N	295.335	2.776	0	50	CFAA	
O=C(CNc1cccnc1)N1CC=C(c2ccccc2)CC1	1857690000	RNMFAGNMCVWBBJ-UHFFFAOYSA-N	293.370	2.809	0	50	CFAA	
CCCC[C@@H](C)C(=O)N[C@@H](CC)c1noc(C)n1	225697029	AKLPQVOSIBACAD-KOLCDFICSA-N	253.346	2.772	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)c2cccc3cccnc23)C[C@@H](C)O1	334260924	XAKUUBOPWXDERE-DABQJJPHSA-N	284.359	2.921	0	50	CFAA	
O=C(Cc1cccc(Cl)c1F)N[C@H]1CC12CCOCC2	335587651	ZGVVAHCDLDVSLV-LBPRGKRZSA-N	297.757	2.707	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccc(CC(=O)O)cc2)cc1	32561028	PNDFYMXSXHPYSF-UHFFFAOYSA-N	283.327	2.683	0	50	CFAA	in-vitro
Cc1ccccc1OCc1noc([C@@H]2C[C@H]3CC[C@H]2NC3)n1	822852157	PPGYXKNSUFZLJV-MGPQQGTHSA-N	299.374	2.813	0	50	CFAA	
COc1cc(C(=O)N2CCC3(CCCCC3)CC2)ncn1	931565030	CKWPISNJAVMCOA-UHFFFAOYSA-N	289.379	2.672	0	50	CFAA	
CCN1CCC(CN[C@@H]2Cc3ccccc3[C@@H]2OC)CC1	952993723	JKJZCWKJNGQPPA-MSOLQXFVSA-N	288.435	2.620	0	50	CFAA	
C=CC(=O)N[C@@H](C)[C@H](c1ccccc1Cl)n1cccn1	1875367413	SSIUSCWRMRZSHE-XHDPSFHLSA-N	289.766	2.817	0	50	CFAA	
CCc1c(NC(=O)Cc2ccc(Cl)cc2)cnn1C	1775996340	QSRKNFKPZWVJRX-UHFFFAOYSA-N	277.755	2.817	0	50	CFAA	
Cc1ccsc1CNC[C@@H]1CCc2nccn2C1	275553058	NMLAJIRCNXQNER-LBPRGKRZSA-N	261.394	2.605	0	50	CFAA	
CC(=O)Nc1c(N)cc(C(F)(F)F)cc1Cl	1615166014	XKGOXRWBMKHPAV-UHFFFAOYSA-N	252.623	2.899	0	50	CFAA	
CC(C)c1nn(C)cc1-c1nc2cc(F)cnc2[nH]1	2050024779	NBDAZKLQWPBOLF-UHFFFAOYSA-N	259.288	2.621	0	50	CFAA	
Cc1cc(-c2n[nH]c(N3CCC3)n2)c2ccccc2n1	2325767217	DQXGWGZTUQXIHM-UHFFFAOYSA-N	265.320	2.538	0	50	CFAA	
CC1(C)CC(=O)N[C@@H]1CNC1CC(c2ccccc2F)C1	2325773962	IYRCELWVSHTUFL-KOHJWAIASA-N	290.382	2.576	0	50	CFAA	
c1n[nH]cc1CN1CCC(c2onc3c2CCCC3)CC1	2325789060	FHRSJFQUWPULAY-UHFFFAOYSA-N	286.379	2.656	0	50	CFAA	
FC(F)(F)n1cnc(-c2ccnc3[nH]ccc23)c1	2325873385	FTRRXOAHSVUSOK-UHFFFAOYSA-N	252.199	2.903	0	50	CFAA	
CC(=O)N1N=C(c2cccc(C)c2)OC12CCCC2	204688	CARIHBYPFMBXBU-UHFFFAOYSA-N	258.321	2.806	0	50	CFAA	
Cc1cccnc1NC(=O)Nc1ccc2c(c1)OCO2	610664	LWOVIOREETZBHQ-UHFFFAOYSA-N	271.276	2.763	0	50	CFAA	
O[C@H](Cc1cnc2ccccc2n1)c1ccccc1	1494969	GRCQIKGMGWYJAR-MRXNPFEDSA-N	250.301	2.906	0	50	CFAA	
Cc1cc(O)nc(C)c1NC(=O)C1Cc2ccccc2C1	2356152273	WRVJSXQYTLXNMU-UHFFFAOYSA-N	282.343	2.758	0	50	CFAA	
O=C1c2cccc3cccc(c23)C(=O)N1C[C@@H]1CCCO1	4019167	ZOASFBHPCHNXHZ-LBPRGKRZSA-N	281.311	2.615	0	50	CFAA	
CC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C	4033049	PFLCCBBJKSNSRL-UHFFFAOYSA-N	266.304	2.663	0	50	CFAA	
c1ccc(-c2nn3c(-c4ccco4)nnc3s2)nc1	4295413	JFRLXYHUYUYAJL-UHFFFAOYSA-N	269.289	2.508	0	50	CFAA	
Cc1occc1C(=O)N(C)Cc1nc(-c2ccccc2)no1	4943546	HREZQUJFLIDAIK-UHFFFAOYSA-N	297.314	2.910	0	50	CFAA	
CSc1ccccc1NC(=O)C1CCN(C(C)=O)CC1	6725363	UJANYAYGDGROSU-UHFFFAOYSA-N	292.404	2.606	0	50	CFAA	
CCCN(Cc1ccc(OC)cc1)C(=O)c1cnc(C)cn1	55042145	DEYMIUGJBNDEBY-UHFFFAOYSA-N	299.374	2.846	0	50	CFAA	
COc1ccc(OCC(=O)NCc2cccc(C)c2)cc1	10447420	HOIYKSHAXFBLTA-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
Cc1cc(N2CCO[C@H](c3ccco3)C2)nc(C2CC2)n1	133415572	NJSVAFHWODMRGE-AWEZNQCLSA-N	285.347	2.833	0	50	CFAA	
CC(=O)N1CCC(NCCCn2ccc3ccccc32)CC1	65399037	HGHTXQLJSVLXIA-UHFFFAOYSA-N	299.418	2.632	0	50	CFAA	
COc1ccnc(NCc2coc(-c3ccccc3)n2)n1	301423775	OITSVESBSWLJKZ-UHFFFAOYSA-N	282.303	2.752	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)/N=c1\sccn1Cc1ccccc1	137301342	YBUXVGMVYRXNGY-ADZRIMHTSA-N	272.373	2.681	0	50	CFAA	
CN1CCC[C@H]1CCn1ccnc1-c1ccc2nonc2c1	67673490	PXOYEIHSQKCXMT-ZDUSSCGKSA-N	297.362	2.571	0	50	CFAA	
CC1(C)Cc2cccc(CN[C@H]3CCc4[nH]ncc4C3)c2O1	119344184	IKHBUZIAKRVNDQ-HNNXBMFYSA-N	297.402	2.770	0	50	CFAA	
C1CC[C@@H](CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)OC1	328629448	IFXGTMKRJOKKAS-BBRMVZONSA-N	289.423	2.995	0	50	CFAA	
OC[C@H](NCCc1ccccc1)c1cccc(F)c1	253426469	QHKVZBIZPIGMAF-INIZCTEOSA-N	259.324	2.691	0	50	CFAA	
Cc1cc(C)c(CC(=O)Nc2cn(C)nc2C)c(C)c1	180240841	OCIYQUJJYPHDHL-UHFFFAOYSA-N	271.364	2.835	0	50	CFAA	
CCOc1ccc(C(=O)NC2CCN(C)CC2)cc1Cl	72442005	ZRHKURBMQNVQRW-UHFFFAOYSA-N	296.798	2.563	0	50	CFAA	
Cc1ncc(-c2ccc(C(N)=O)c(Cl)c2)nc1C	215660969	ZQTXUPIWNSZINN-UHFFFAOYSA-N	261.712	2.513	0	50	CFAA	
CC1(C)OCC(C)(C(=O)N2CC3(CCC3)[C@H]2C2CC2)CO1	365785296	VYBJQUUXVWXIED-CYBMUJFWSA-N	293.407	2.567	0	50	CFAA	
CC[C@H](Nc1nc(C)nc2c1cnn2C)c1nccs1	72120657	LILJLBLJRZLDAS-JTQLQIEISA-N	288.380	2.691	0	50	CFAA	
CC(C)(C)OC(=O)n1c(CCO)cc2ccccc21	71783629	DWSNJVJGIPBWHK-UHFFFAOYSA-N	261.321	2.959	0	50	CFAA	
Cn1ccnc1[C@H]1CCN(C(=O)[C@@H]2CC23CCCCC3)C1	334342095	PJCCJIRABXPREJ-KBPBESRZSA-N	287.407	2.706	0	50	CFAA	
CC[C@H](C)CN1CCCC[C@H]1C(=O)NC(C)(C)C	242292592	YNODHIQYWCWQLK-STQMWFEESA-N	254.418	2.802	0	50	CFAA	
O=C(N[C@H]1C=CCCC1)c1ccc(-n2ccnc2)cc1	176832264	LGCFOUSQSKYKGI-AWEZNQCLSA-N	267.332	2.711	0	50	CFAA	
CCC[C@@H]1COCCN1C(=O)C1(c2ccccc2F)CC1	220666310	BUXWZXBXCVIFRJ-CYBMUJFWSA-N	291.366	2.885	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@H](C)c2cncs2)n(C)n1	82098357	BJWIMILPEGZBLV-SNVBAGLBSA-N	292.408	2.662	0	50	CFAA	
O=C(N[C@H]1C[C@H](c2ccccc2F)C1)c1cc(F)c[nH]1	293575732	JKJFDGBGVDNQBE-HOMQSWHASA-N	276.286	2.969	0	50	CFAA	
CN(C[C@@H]1CCCN1C)c1ccnc2ccccc12	420645142	ZWSNNVJKIGAUAC-ZDUSSCGKSA-N	255.365	2.765	0	50	CFAA	
CCN(CCNC(=O)[C@H]1CC1(C)C)c1cccc(C)c1	337171906	GDVXQHQCGHXZIE-OAHLLOKOSA-N	274.408	2.984	0	50	CFAA	
NC[C@H]1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1	178585053	UNFXXXWVHJSTSK-MJRJWQSSSA-N	298.308	2.526	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](c2ccccc2)C1	142040889	DISTZHMQLVYZLN-UONOGXRCSA-N	277.364	2.772	0	50	CFAA	
COc1cccc(C(=O)CN2C=CC=C/C2=C/N=O)c1	141947643	SXLGBZNCSAYTRL-RAXLEYEMSA-N	270.288	2.871	0	50	CFAA	
CCOC(=O)c1cc2c(o1)CCN(C(=O)OC(C)(C)C)C2	95698633	DRYDKSYSWSEKSG-UHFFFAOYSA-N	295.335	2.750	0	50	CFAA	
COc1c(F)cccc1CN1CCC[C@H](CCC(=O)O)C1	97743115	QGRKYDWIYJBGJA-GFCCVEGCSA-N	295.354	2.911	0	50	CFAA	
CCOC(=O)[C@H]1CC[C@H](CNC(=O)c2ccccc2)CC1	242592195	OLYBPSGOLIGCGA-CTYIDZIISA-N	289.375	2.786	0	50	CFAA	
CCN(Cc1cn2ccc(C)cc2n1)CC1CCOCC1	240824925	QMEOUFIGWSROLQ-UHFFFAOYSA-N	287.407	2.891	0	50	CFAA	
COc1cccc([C@H]2CCN2CCn2cc(Cl)cn2)c1	244866345	VUIVFQVDAYXJCJ-OAHLLOKOSA-N	291.782	2.992	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1C[C@@]2(O)C1=CC[C@@H]2CCC[C@@H]12	257357542	OSSARTAKWHPEJQ-PLPKTUSISA-N	276.376	2.659	0	50	CFAA	
CCc1cccc(CN2CCC[C@@H](c3cn(C)nn3)C2)c1	1365346294	WBGIPGIJDOYCKB-MRXNPFEDSA-N	284.407	2.757	0	50	CFAA	
Cc1nc(C(F)(F)F)c(CN(C)C[C@@H]2CCOC2)s1	183603249	JMXNPNPWCIMZPL-VIFPVBQESA-N	294.342	2.939	0	50	CFAA	
Cc1cc(CN2Cc3ccccc3N(C)C[C@H]2C)on1	267614321	OUKNNVCCORMKBL-CYBMUJFWSA-N	271.364	2.824	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(F)(F)F	263619737	PLUWACDDCIOWAR-JIGDXULJSA-N	251.248	2.662	0	50	CFAA	
O=c1c2ncccc2ncn1CCC1=CCCCC1	584901142	PHENRGURVTWJSU-UHFFFAOYSA-N	255.321	2.682	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2cccc3c2CCC3=O)ccn1	584901963	FZSOHPZGXAYZIQ-UHFFFAOYSA-N	294.354	2.791	0	50	CFAA	
CSc1ccccc1C(=O)N(C)[C@@H]1CCCC[C@@H]1O	16651550	PVUKYQGCYJJDLM-OLZOCXBDSA-N	279.405	2.784	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N[C@H]1C[C@H]2OCC[C@@H]12	1565525670	MWHMMPABLJJMAL-VHRBIJSZSA-N	263.337	2.619	0	50	CFAA	
CC(C)(C(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1Cl	269129661	ANVDQRSKUOWDJG-SNVBAGLBSA-N	295.766	2.551	0	50	CFAA	
CCc1nc(COC(=O)c2cn[nH]c2C(C)C)cs1	170615753	CKBNIKZBLUPULH-UHFFFAOYSA-N	279.365	2.909	0	50	CFAA	
COC[C@@H](NC(=O)c1ccc(Cl)cc1C)[C@H]1CCCO1	279532438	ROVOLENKCCBMGQ-ZIAGYGMSSA-N	297.782	2.572	0	50	CFAA	
COc1cccc2c(N3CCC[C@@H]3CC(=O)O)ccnc12	576351064	QFHOBWSWZZTRLF-LLVKDONJSA-N	286.331	2.687	0	50	CFAA	
Cc1nnc(CC(=O)N2CCC[C@@H](CCC(C)C)C2)o1	1615582552	DMIATANXNGLPLE-ZDUSSCGKSA-N	279.384	2.595	0	50	CFAA	
COc1ccc(CNC2CCCC2)c(OC)c1OC	263283	WQFRXDPSYHVMLY-UHFFFAOYSA-N	265.353	2.745	0	50	CFAA	in-vitro
Cc1nc(-c2nnc3n2C[C@@H](Cc2ccccc2)C3)co1	1800413574	IRCLMNGXPBYHHB-ZDUSSCGKSA-N	280.331	2.657	0	50	CFAA	
CCC(CC)(CC(=O)O)NC(=O)c1ccc(F)cc1C	262989920	SJOWFMXYSNPUNX-UHFFFAOYSA-N	281.327	2.897	0	50	CFAA	
Cc1cccc(-c2nccn2CC[C@@H]2CCOC2)n1	1857717690	TXCNKWFJLFNCDQ-CYBMUJFWSA-N	257.337	2.680	0	50	CFAA	
Cn1nccc1C(=O)N1CCC[C@H](CCc2ccccc2)C1	11841830	LVPDPNGSPAMDRG-MRXNPFEDSA-N	297.402	2.905	0	50	CFAA	
CCCOc1ccccc1C(=O)Nc1cccc(C(N)=O)c1	14557959	LHAXVUAJZCCQCG-UHFFFAOYSA-N	298.342	2.827	0	50	CFAA	
c1ccc(CC[C@H]2CN(CCCn3cccn3)CCO2)cc1	14969044	YMYPIBCTEQSJTP-SFHVURJKSA-N	299.418	2.607	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1	16648664	CZKQANOGHJUSIP-UHFFFAOYSA-N	291.253	2.988	0	50	CFAA	
Cc1nc(-c2c[nH]nc2-c2ccc(O)cc2O)cs1	17994171	AALHTVFNLNVHJX-UHFFFAOYSA-N	273.317	2.920	0	50	CFAA	
COc1ccc2c(C)c(C(=O)N[C@@H]3CCCOC3)oc2c1	19565768	JFMXPCFSZMKWQC-LLVKDONJSA-N	289.331	2.659	0	50	CFAA	
NC(=O)c1cc(N2C[C@H]3CCC[C@H]3C2)nc2ccccc12	1857680255	FJQRLUPVKOIZJX-TXEJJXNPSA-N	281.359	2.570	0	50	CFAA	
CCOc1cc(Cl)ccc1CNC(=O)C1(O)CCCC1	163938602	GTTIFICKERGGEQ-UHFFFAOYSA-N	297.782	2.660	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)CC1CC1	267468190	SFXSRAWMIGGGMT-WMLDXEAASA-N	286.419	2.813	0	50	CFAA	
Cc1nc(CN2CCC[C@]3(C=Cc4ccccc4O3)C2)no1	933660811	WDTCJLVTSCJMFJ-KRWDZBQOSA-N	297.358	2.818	0	50	CFAA	
COC(=O)/C=C/CNC(=O)c1cc2cc(C)c(C)cc2o1	1875273267	KQYCJCVPTFOQLI-SNAWJCMRSA-N	287.315	2.509	0	50	CFAA	
N[C@H](CNc1ncc(Br)cc1Cl)C1CC1	236313220	WUTGGCBSDAACSL-SECBINFHSA-N	290.592	2.647	0	50	CFAA	
CCOC(=O)N1CCN(Cc2cc(C)ccc2C)CC1	19633252	WDLHXAGDPXEJLP-UHFFFAOYSA-N	276.380	2.578	0	50	CFAA	
CC(C)(C)c1nnc(NC(=O)C[C@H]2C[C@@H](O)C2(C)C)s1	1775999576	UGZMFSJCUPDETG-RKDXNWHRSA-N	297.424	2.571	0	50	CFAA	
CNc1nc(CN(C)C2Cc3ccccc3C2)cs1	252482684	DMALGHHPTCNXRZ-UHFFFAOYSA-N	273.405	2.784	0	50	CFAA	
Cc1nc([C@@](C)(NCc2ccccc2)C2CC2)no1	433303920	LWNJYCRUGVHHPM-HNNXBMFYSA-N	257.337	2.793	0	50	CFAA	
O=C(c1cc(Cl)ccc1F)N1CCC(C2(O)CC2)CC1	652669521	LCJDBCQOWYHRML-UHFFFAOYSA-N	297.757	2.856	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2ccccc2C(=O)O)c1	64175	KWBSSVCRCJUQEC-UHFFFAOYSA-N	299.282	2.562	0	50	CFAA	biogenic
O[C@H]1CCN(c2ccc(-c3cccc4[nH]ncc34)cc2)C1	2325861225	JTKNVQCRJJTHKC-AWEZNQCLSA-N	279.343	2.801	0	50	CFAA	
C=CC(=O)N1CCC2(CCc3ccccc3C2=O)CC1	2325885646	RRFIJDNAOPNZKR-UHFFFAOYSA-N	269.344	2.610	0	50	CFAA	
Cc1ccc(C)c(NC(=O)C[C@@H](C)[C@@H]2COCCO2)c1	35489	VTVQOWSQQAHSPI-HIFRSBDPSA-N	277.364	2.684	0	50	CFAA	
O=C(CSc1nc2ccccc2s1)NC1CC1	51776	NKZMJAPRNNVDGF-UHFFFAOYSA-N	264.375	2.667	0	50	CFAA	
O=S(=O)(Nc1ccc(Cl)cn1)c1cccs1	88226	ZTJNXOGZSRTRDC-UHFFFAOYSA-N	274.754	2.597	0	50	CFAA	
CC(=O)Oc1cc(OC(C)=O)c(Cl)cc1Cl	400074	YFBHOXPHUZKWRQ-UHFFFAOYSA-N	263.076	2.844	0	50	CFAA	
Cc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1	566923	IHAKFNGOJMZLJG-UHFFFAOYSA-N	275.373	2.961	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)cc1	1075574	WVIOUOCBRFJHCD-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
Cc1nc(-c2cccc(-c3c[nH]c(=N)cc3C)c2)no1	2356137890	DKNAHMHNRQRCBE-UHFFFAOYSA-N	266.304	2.828	0	50	CFAA	
NCCc1ccc(-c2ncc(C(=O)O)cc2Cl)cc1	2356156590	JMTDRXXTYXWTEC-UHFFFAOYSA-N	276.723	2.601	0	50	CFAA	
c1coc(C2OCC3(CO2)COC(c2ccco2)OC3)c1	2476978	RCPOYMZTZWMPSU-UHFFFAOYSA-N	292.287	2.650	0	50	CFAA	
O=C(C[C@H](O)C(Cl)(Cl)Cl)c1ccccc1	2688713	JTJFOKGHNOVCTC-VIFPVBQESA-N	267.539	2.991	0	50	CFAA	
CC(C)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1	2864654	QZSFSQZYQGRXAJ-UHFFFAOYSA-N	286.331	2.658	0	50	CFAA	
CCCNS(=O)(=O)c1ccc(OCC)c2ccccc12	2870458	SLSUNXFHHDRHCH-UHFFFAOYSA-N	293.388	2.927	0	50	CFAA	
COCCNC(=O)[C@H](C)Sc1ccc(Cl)cc1	2930871	LOSAHKBJRPBJPU-VIFPVBQESA-N	273.785	2.583	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCc3ccccc31)OC2=O	6394653	YGOHGZNSHRIEJY-MSOLQXFVSA-N	299.370	2.698	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)c1cccs1	6702406	JIBJTJKEQRYCQB-UHFFFAOYSA-N	274.345	2.702	0	50	CFAA	
C[C@H]1CC(=O)c2cnc(NCc3ccccc3)nc2C1	10156868	ICCAFFRYECKWCZ-LLVKDONJSA-N	267.332	2.854	0	50	CFAA	
CC(C)(C)[C@@H](CC1CCCCC1)NC(=O)CCN	225464079	SAYXCEKIFLVQTR-CYBMUJFWSA-N	254.418	2.837	0	50	CFAA	
CCc1cnc(C)nc1NCCc1cn2ccccc2n1	65434675	UJXVOSIVMKSCNJ-UHFFFAOYSA-N	281.363	2.650	0	50	CFAA	
COc1ccc(Cl)cc1-n1ccc(C(C)=O)n1	65397442	APTJBWZGPMCQCW-UHFFFAOYSA-N	250.685	2.737	0	50	CFAA	
CCC[C@@H](NC(=O)c1occc1C)c1nccn1C	67714863	JLMDCGWKWFVJNZ-LLVKDONJSA-N	261.325	2.593	0	50	CFAA	
CC(=O)NCC1=CCN(Cc2ccc3ccccc3n2)CC1	65409950	OPGASQGKJCSSNU-UHFFFAOYSA-N	295.386	2.503	0	50	CFAA	
CC[C@H](c1ccccc1)c1nnc2n1C[C@H](C(=O)OC)CC2	601044499	OTYJENIYSGLOEG-ZIAGYGMSSA-N	299.374	2.555	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)C(=O)Cc1ccsc1	219652460	NUMCCPKHQQRWLY-UHFFFAOYSA-N	297.383	2.892	0	50	CFAA	
Cc1cc2c(=O)n([C@H](C)Cc3ccccn3)cnc2s1	32551066	REBAOUNECWAMOF-SNVBAGLBSA-N	285.372	2.965	0	50	CFAA	
CC(C)c1cc(CN(C)CCC2(O)CCCC2)on1	216351944	KSIYQOHXLBIBEG-UHFFFAOYSA-N	266.385	2.925	0	50	CFAA	
O=C([C@H]1CCCOC1)N1CCC2(CCCC2)CC1	150944362	FSJTXTMNUXVIRF-ZDUSSCGKSA-N	251.370	2.596	0	50	CFAA	
Cc1ccccc1C(=O)N1CC[C@H]2[C@H](CCCN2C)C1	154919260	LYSNJAZYLMLFML-ZBFHGGJFSA-N	272.392	2.551	0	50	CFAA	
Cc1cc([C@H]2CCCN(C[C@@H]3CCC=CO3)C2)[nH]n1	283059132	PLCBVCHNKWYEGK-KBPBESRZSA-N	261.369	2.590	0	50	CFAA	
C[C@@H](SCC(=O)N(C)Cc1ccco1)c1cnccn1	242155933	WULDTFYABMFFQW-LLVKDONJSA-N	291.376	2.522	0	50	CFAA	
Cc1c(Cl)c(C(=O)NC[C@H]2CCC(F)(F)C2)nn1C	335533485	VQMRMUUWELBFMG-QMMMGPOBSA-N	291.729	2.547	0	50	CFAA	
O=C(CCOc1ccccc1)N1CCC[C@@H]1[C@H]1CCCO1	284533967	COJQXMZLJKYGFU-HZPDHXFCSA-N	289.375	2.626	0	50	CFAA	
CCCC[C@@H](CC(=O)O)NC(=O)c1c(F)cccc1OC	223203158	BSFGWFAMJMJQND-JTQLQIEISA-N	297.326	2.598	0	50	CFAA	
NC[C@H]1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)C1	178523158	DSWGUPWWRPEHQM-CQSZACIVSA-N	296.370	2.900	0	50	CFAA	
CCCN(Cc1ccc(Cl)cc1)C(=O)NCCN(C)C	426523386	GAXWYMSSCBXSTA-UHFFFAOYSA-N	297.830	2.823	0	50	CFAA	
Cc1nc(CN2C[C@H](c3ccccc3)C(C)(C)C2)n(C)n1	426412702	NCVHLGOFOWJVFQ-OAHLLOKOSA-N	284.407	2.749	0	50	CFAA	
O=C(O)C1(COc2ccc(Br)c(F)c2)CC1	149399617	DTEISBRVPKJQFU-UHFFFAOYSA-N	289.100	2.832	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239287417	CSZGBLQELAAZIK-DUBDDPSESA-N	289.306	2.596	0	50	CFAA	
CC(C)c1cc(N[C@@H]2CCOC3(CCOCC3)C2)ncn1	95355170	UUNGYZXJVQWGIO-CYBMUJFWSA-N	291.395	2.740	0	50	CFAA	
Cc1ncnc(C[C@@H]2COc3ccccc3C2)c1C	92076951	DJYOMLDAIKLWQI-CYBMUJFWSA-N	254.333	2.887	0	50	CFAA	
O=C(O)[C@H](c1ccc(CCCO)cc1)N1CCCCCC1	95376994	BNJJZHFRGOZJEH-INIZCTEOSA-N	291.391	2.613	0	50	CFAA	
O=C(c1n[nH]c2c1CCC2)N1CCCC[C@@H]1c1cccnc1	247856203	KOTKCADYCFPKDE-OAHLLOKOSA-N	296.374	2.661	0	50	CFAA	
c1ccc2c(c1)CC[C@@H]2Cc1nnc([C@H]2CCOC2)o1	299741808	GGHKRJIFMNUPIS-OLZOCXBDSA-N	270.332	2.846	0	50	CFAA	
O[C@H](CN1CC(Oc2ccccc2F)C1)c1ccccc1	252500821	TVUPSOAPZZJBCX-MRXNPFEDSA-N	287.334	2.622	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O	253590608	IGSYRIQHXYIOHU-FZMWSMFESA-N	286.371	2.788	0	50	CFAA	
Cc1noc(NCc2sccc2Br)n1	184888722	UKSHMXMAIKYFNT-UHFFFAOYSA-N	274.143	2.814	0	50	CFAA	
C[C@H](NC(=O)c1cc(COC(C)(C)C)on1)C1CC1	184846499	MTKBPWRDGNMWIH-VIFPVBQESA-N	266.341	2.518	0	50	CFAA	
CCn1nccc1-c1ccc(CN2CCCCC2)cn1	534655184	WASBJBHDGWFPLF-UHFFFAOYSA-N	270.380	2.951	0	50	CFAA	
CCc1nc(CCNC2CSCCSC2)cs1	534643560	MQHMXNWNZTVGGS-UHFFFAOYSA-N	288.507	2.686	0	50	CFAA	
CCOCCc1nc(-c2ccco2)nn1-c1cccnc1	823334366	KNXBQJBEIHAUID-UHFFFAOYSA-N	284.319	2.501	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ncccc1C(=O)[C@@H]1CCOC1	725346564	DUZUAKMSKKXYJQ-SNVBAGLBSA-N	292.335	2.648	0	50	CFAA	
CSc1nn(CN2CCCCC2)c(=S)s1	19419517	OAQRHVDJUDDVBA-UHFFFAOYSA-N	261.441	2.839	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CN[C@H]1CCCn2ncnc21	241588472	PDMKGYBQJWLPHY-IHRRRGAJSA-N	260.385	2.695	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@H]2CCN(C)[C@@H](C)C2)C12CCCC2	241969513	UWXAJPDRJCFLFO-YHUYYLMFSA-N	280.456	2.797	0	50	CFAA	
CC(C)(C)CCC(=O)N1CCCC[C@@H]1CC(=O)O	301758422	IAEKUMQWYWULPW-LLVKDONJSA-N	255.358	2.669	0	50	CFAA	
CCCCN(CCCC)C(=O)c1nnc(C)s1	408514046	JDXHHOKUIOFROB-UHFFFAOYSA-N	255.387	2.889	0	50	CFAA	
C[C@@H]1CCN(CCNC(=O)OC(C)(C)C)C[C@@H](C)C1	221673842	DQHSJIVPVKQOSD-OLZOCXBDSA-N	270.417	2.879	0	50	CFAA	
CCN(CC)Cc1ccc(NC(=O)[C@@H]2CCCO2)cc1	170605298	BKIZVGWQZKDLIE-HNNXBMFYSA-N	276.380	2.646	0	50	CFAA	
COc1cnccc1[C@H](C)NC(=O)N1C[C@@H](C)C[C@@H](C)C1	187516231	FWMHTQLZYXJYNH-XQQFMLRXSA-N	291.395	2.839	0	50	CFAA	
CCCCN(C)c1ccc(C(=O)N2CC(COC)C2)cc1	585126575	CAKWRWCBBAXMSL-UHFFFAOYSA-N	290.407	2.641	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N[C@H]2CCn3cncc32)CC(C)(C)C1	585122579	CJVAGQDYXYGCNC-AGIUHOORSA-N	275.396	2.907	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCC(=O)N1CCC[C@@H](N)C1	191349238	KNVQWOCLGCEGRH-ZIAGYGMSSA-N	290.407	2.529	0	50	CFAA	
O=C1CCC(=O)N1CCc1cc(Cl)cc(Cl)c1	194559377	GCPDWYFGUHOVRB-UHFFFAOYSA-N	272.131	2.685	0	50	CFAA	
CCn1cncc1CN(CCOC)Cc1ccsc1	1506415375	XGMQLUQXTABMIG-UHFFFAOYSA-N	279.409	2.613	0	50	CFAA	
CO[C@H](CNc1ncc(C)c(N(C)C)n1)c1cccs1	1529112566	NERSNPQSLBLRED-LLVKDONJSA-N	292.408	2.712	0	50	CFAA	
CN1C[C@@H](n2ccnc2-c2cc(Cl)ccc2F)CC1=O	1857678164	CLCPPRACWFRWAZ-JTQLQIEISA-N	293.729	2.746	0	50	CFAA	
CCCCN1CCC(CNc2ccnc(C)n2)CC1	1529092592	VPARPQXOYKRXES-UHFFFAOYSA-N	262.401	2.709	0	50	CFAA	
C[C@@]12C[C@@H](NC(=O)N1CC1CC1)c1ccccc1O2	1615613555	YVSCTJOGFUROGR-IUODEOHRSA-N	258.321	2.662	0	50	CFAA	
Cc1nc([C@@H](C)n2ccnc2-c2ncc[nH]2)cs1	1875240536	APZHTZNMAUNNSK-MRVPVSSYSA-N	259.338	2.647	0	50	CFAA	
Nc1cc(OC2CCCC2)c(Br)cn1	306783041	KWCXHVVIPMGYJJ-UHFFFAOYSA-N	257.131	2.748	0	50	CFAA	
CC(C)(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F	2742863	ZIFGDAQGUVSIKX-UHFFFAOYSA-N	267.197	2.910	0	50	CFAA	
Oc1nc2cccc(-c3cc(N4CCCCC4)ncn3)c2[nH]1	1857734899	XOFRQSYJXCLRNF-UHFFFAOYSA-N	295.346	2.716	0	50	CFAA	
Cc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@H]23)cc1C	20095301	PAHXNKGPLBSNRC-UONOGXRCSA-N	256.349	2.944	0	50	CFAA	
O=C(CCn1ccnc1)N1CCC[C@@H]1Cc1ccccc1	363202547	UBRPBLRMFQALGR-MRXNPFEDSA-N	283.375	2.507	0	50	CFAA	
CCOc1cc(-c2nc(C3(N)CCC3)no2)ccc1C	261614868	BGLLGZWISBZESI-UHFFFAOYSA-N	273.336	2.782	0	50	CFAA	
CCc1nc(CN2CCCc3cc(F)cc(C)c32)n[nH]1	159177186	JRVXWVCTXPBEDO-UHFFFAOYSA-N	274.343	2.767	0	50	CFAA	
COc1ccc(-c2c(Cl)cnn2C)cc1OC	904777535	MZQJTIVYWYCIMJ-UHFFFAOYSA-N	252.701	2.758	0	50	CFAA	
CC1(CNc2nc3ccc(Cl)cc3[nH]2)COC1	873189884	SQMGHASDVRECSZ-UHFFFAOYSA-N	251.717	2.665	0	50	CFAA	
Cc1cnc([C@@H](C)N2Cc3c[nH]nc3C(C)(C)C2)o1	1875273796	IZLREWKDAYLETG-SNVBAGLBSA-N	260.341	2.561	0	50	CFAA	
OC[C@]1(F)CCCN(c2cc(C3CCCCC3)ncn2)C1	1875287057	SXBMULACBXNKEA-INIZCTEOSA-N	293.386	2.825	0	50	CFAA	
COC(=O)/C=C/CCNC(=O)CCc1cccc(Cl)c1	1875311495	BRRNUZRPHZUCMM-FARCUNLSSA-N	295.766	2.508	0	50	CFAA	
Oc1cc(NC[C@@H]2COc3ccccc32)c2ccncc2n1	1875324931	OLYINFOAQKJAEP-LLVKDONJSA-N	293.326	2.924	0	50	CFAA	
Cc1nnc(N[C@H]2CCC[C@@H](CO)C2)c2ccccc12	312304865	SZUJQGCJGHJOBG-OLZOCXBDSA-N	271.364	2.901	0	50	CFAA	
C[C@@H](CN1CCOCC1)NCc1ccc2sccc2c1	386216082	IQZYNXCZAWTPAZ-ZDUSSCGKSA-N	290.432	2.712	0	50	CFAA	
O=C(O)[C@H]1CN(Cc2cccc(O)c2)C[C@@H]1c1ccccc1	219516460	IQRMFCREXCRSGU-SJORKVTESA-N	297.354	2.692	0	50	CFAA	
Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1	3134023	KRSBPLFMLHNMPU-UHFFFAOYSA-N	296.346	2.538	0	50	CFAA	
CCCCN(CC)C(=O)c1ccc([S@@](C)(=N)=O)cc1	2325779304	WXNWLFHSAPSUQI-IBGZPJMESA-N	282.409	2.984	0	50	CFAA	
Cc1ccc2cc(NC(=O)Cc3[nH]cnc3C)cnc2c1	2325822956	YSJSRXVHNYNGDL-UHFFFAOYSA-N	280.331	2.756	0	50	CFAA	
CO[C@@H](C(=O)N[C@@H]1CCc2c(O)cccc21)c1ccccc1	111600628	FHUROMYURHMQAB-NVXWUHKLSA-N	297.354	2.883	0	50	CFAA	
O=C(O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1	158775	BSOYWTITVKXHLM-OAHLLOKOSA-N	297.310	2.839	0	50	CFAA	in-vitro
O=c1c2c3c(sc2nc2n1CCCCC2)CCC3	172979	HLZWGJYXRXTJKN-UHFFFAOYSA-N	260.362	2.673	0	50	CFAA	
CC(C)(C)c1cc(C(=O)NCc2cccnc2)ccn1	347168	KGJPBJXHOZKIGI-UHFFFAOYSA-N	269.348	2.704	0	50	CFAA	
C[C@@H]1CN(C(=S)c2ccc(F)cc2)C[C@@H](C)O1	521515	KCVXPZNTNCURCJ-NXEZZACHSA-N	253.342	2.610	0	50	CFAA	
COC1([C@H](C)NC[C@](C)(O)c2ccsc2)CCCC1	817578403	VOTRLEZALDDTCG-JSGCOSHPSA-N	283.437	2.893	0	50	CFAA	
COc1ccc(Cl)cc1CNn1c(C)n[nH]c1=S	4842695	XZNFLPQRGXXEOW-UHFFFAOYSA-N	284.772	2.655	0	50	CFAA	
Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CC1	6200686	DSKJNEAANLQLFO-UHFFFAOYSA-N	258.321	2.692	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2ccccc2)c1	6701137	HFWGXNZWUKCQQG-UHFFFAOYSA-N	255.273	2.864	0	50	CFAA	
Cc1cc(C)n(CCC(=O)Nc2ccc(F)cc2)n1	7616291	QUWXYLIDQSEDBU-UHFFFAOYSA-N	261.300	2.668	0	50	CFAA	
CCOc1ccc2ccccc2c1CNC[C@H](C)O	8325132	CFFVMLOSUVCUGV-LBPRGKRZSA-N	259.349	2.709	0	50	CFAA	
CCCCOc1cccc(NC(=O)CCC(=O)O)c1	9777769	UYFASTJRIRDRSU-UHFFFAOYSA-N	265.309	2.669	0	50	CFAA	
CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1c1cccnc1	113902200	YXGAEDACCPBUKI-AWEZNQCLSA-N	291.395	2.695	0	50	CFAA	
O=C(CCC1CCC1)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2	133896975	QHBUQVFFZOYWAB-CFVMTHIKSA-N	263.381	2.641	0	50	CFAA	
Cc1ccc2nc(C(C)(C)CN3CCOCC3)[nH]c2c1C	55393317	PDCREJSPAOHGAR-UHFFFAOYSA-N	287.407	2.790	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1	101899708	GTLCEDXDUQRNDU-DDHJSBNISA-N	269.344	2.839	0	50	CFAA	
Cc1csc2nc(CNC(=O)Cc3cccs3)cn12	108990833	JBLSPCCVVZQGKD-UHFFFAOYSA-N	291.401	2.625	0	50	CFAA	
COC(=O)c1sccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	101707997	FJZWNZXNAVWKKT-LPEHRKFASA-N	279.361	2.909	0	50	CFAA	
CC1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2)CC1	10219680	ICRYIDWNALKMRF-UHFFFAOYSA-N	286.375	2.907	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccccc1	20399026	JJIHELOTKVVFEY-ZDUSSCGKSA-N	282.343	2.752	0	50	CFAA	
Cc1ccc(Cl)c(OCCN2CCOCC2)c1C	20652957	BIMSLLSCTBCLBE-UHFFFAOYSA-N	269.772	2.668	0	50	CFAA	
CC[C@H](OC)C(=O)Nc1cc(Cl)ccc1N(C)C	67813387	BQVNGGQCUIXUSF-LBPRGKRZSA-N	270.760	2.770	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21	250582993	COGAVGGBUOCSBQ-QJPTWQEYSA-N	283.368	2.887	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2c(cccc2C(=O)O)C1	26896677	VSVCDLLWJXPCKF-UHFFFAOYSA-N	277.320	2.678	0	50	CFAA	
Cc1cccc(OC2CCN(Cc3ncc[nH]3)CC2)c1	72351010	OWOFJAMWJKYVSQ-UHFFFAOYSA-N	271.364	2.762	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C	229699994	ABGKOUBIHOFNHY-FQUUOJAGSA-N	294.439	2.644	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCc2c(C(=O)O)cccc21	258196211	CQTGRYHSGGWGMZ-LBPRGKRZSA-N	277.320	2.897	0	50	CFAA	
Cc1ccc(F)cc1C(=O)N1CCCC[C@@H]1c1ncon1	123484328	IPKFNBRUBJZKSP-CYBMUJFWSA-N	289.310	2.885	0	50	CFAA	
OCc1ccc(CN2CC[C@H](O)c3ccccc3C2)cc1	374919215	NTCRLCITKXIWBR-SFHVURJKSA-N	283.371	2.618	0	50	CFAA	
C[C@@H](C(=O)N1CCC(Cc2cccnc2)CC1)C1CC1	378410354	HBKNETVTOMWNFG-CYBMUJFWSA-N	272.392	2.909	0	50	CFAA	
CC1(C)CCC[C@@H]1NC(=O)c1ccc2c(c1)OCO2	174951781	MERJAHUYIMPIAK-ZDUSSCGKSA-N	261.321	2.724	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H]2c2cccnc2)n(C)n1	82100121	NOYHVYPYFFOJEV-OAHLLOKOSA-N	298.390	2.745	0	50	CFAA	
CCc1ncc(CN(C)CCc2ccccc2)cn1	223683582	XJVKESZUCRNRNT-UHFFFAOYSA-N	255.365	2.714	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(SC)cc1)c1nc(C)no1	223491022	QQUFCASAROSALQ-GFCCVEGCSA-N	291.376	2.981	0	50	CFAA	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@H]2CCCC[C@@H]2C1	178314367	SKLBMKJHGZWKTP-ZIAGYGMSSA-N	275.396	2.608	0	50	CFAA	
CN1CCN(C(=O)c2ccnc(/C=C/C(C)(C)C)c2)CC1	97823090	XKBZNVORJFBKPV-FNORWQNLSA-N	287.407	2.529	0	50	CFAA	
O=C(NCCCc1ccco1)[C@@H]1COc2ccccc2C1	95530588	QBSINWIWVMWKDE-AWEZNQCLSA-N	285.343	2.580	0	50	CFAA	
CN(C)CCNC(=O)[C@@]1(c2ccccc2)CC12CCCC2	426589030	LYXIZSGAUUOPLV-SFHVURJKSA-N	286.419	2.566	0	50	CFAA	
CC(C)n1cc(NC(=O)N2CCc3sccc3C2)nn1	96165460	VCQQQUPCZSYUNJ-UHFFFAOYSA-N	291.380	2.511	0	50	CFAA	
C[C@H]1CN(C)CC[C@H]1N(C)C(=O)CC1=CCCCC1	245305026	HQINMAFRBSYHGB-DZGCQCFKSA-N	264.413	2.676	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2cncnc2C(C)C)o1	298682615	WQOGNRCKWSTBCS-UHFFFAOYSA-N	273.336	2.774	0	50	CFAA	
Cn1nccc1-c1cccc(-c2nc(C(=O)O)cs2)c1	534665469	NKPISCWESZRAPJ-UHFFFAOYSA-N	285.328	2.909	0	50	CFAA	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(O)C(F)(F)F	261507250	GVUHKMVDMUMEJY-KCJUWKMLSA-N	283.290	2.557	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)NS(=O)(=O)c2ccsc2)CC1	408497459	JIOHTPGAZZOUNT-NSHDSACASA-N	299.417	2.690	0	50	CFAA	
CCCOc1cncc(-c2cnc(CO)c(F)c2)c1	630053862	WFZLYYICETYZBZ-UHFFFAOYSA-N	262.284	2.564	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2N(C)CCC1OCCO1	390833479	IBWKVRXYMDMIGL-INIZCTEOSA-N	291.391	2.767	0	50	CFAA	
C[C@@H]1OCCC[C@@H]1C(=O)Nc1nccn1Cc1ccccc1	276810642	LNOJDLRZWUONIP-ZFWWWQNUSA-N	299.374	2.685	0	50	CFAA	
O=C(COCc1ccccc1)Nc1cc(Cl)ccn1	169986301	IAEBTUQMWSNLQN-UHFFFAOYSA-N	276.723	2.890	0	50	CFAA	
CC(C)c1cnc(CN[C@H](CO)C(C)(C)C)s1	170595403	XOXZYWCYJYPASF-LLVKDONJSA-N	256.415	2.763	0	50	CFAA	
Cc1cccc(C(=O)O[C@H](C)CCN2CCCC2=O)c1F	170665960	LJFGXHWYKNUBPM-GFCCVEGCSA-N	293.338	2.692	0	50	CFAA	
CNCC(=O)NCc1ccc(Sc2ccccc2)cc1	193135901	IHAIHPUAPFZYBQ-UHFFFAOYSA-N	286.400	2.673	0	50	CFAA	
C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)NCCCCO	194977357	KTVUBZVGYXEMBW-CYBMUJFWSA-N	293.407	2.640	0	50	CFAA	
O=C(O)c1c(Cl)cccc1I	39642196	KNWHWEKCHWFXFZ-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	in-vitro
CN(C)CCNC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	247106	LRHVDGJTOKRXMB-JOHJCKIYSA-N	278.440	2.661	0	50	CFAA	
CC[C@@H](C)[C@H](OC)C(=O)Nc1c(C(F)F)n[nH]c1C	331077248	VULYSAPDLHDZEJ-LDWIPMOCSA-N	275.299	2.655	0	50	CFAA	
CCCC(CCC)N[C@@H](C)c1nnnn1C1CC1	252510748	ZPTCQQNZRYVZPE-JTQLQIEISA-N	251.378	2.627	0	50	CFAA	
C[C@@H]1CCN(C(=O)C[C@@H]2CSCCN2)c2ccccc21	237371595	LIUBYAQAPZDSJZ-CHWSQXEVSA-N	290.432	2.622	0	50	CFAA	
CCOCC1CCN(c2nnc(C(F)(F)F)s2)CC1	154633566	VQBQCSALULKRMX-UHFFFAOYSA-N	295.330	2.810	0	50	CFAA	
COc1ccc(OCCNC(=O)c2cccs2)cc1	4394990	MBEDITXDNLJOQA-UHFFFAOYSA-N	277.345	2.566	0	50	CFAA	
Cc1ccc2c(c1)CCCN2C(=O)CN1C[C@@H]2C[C@]2(C)C1	1772808700	YRHUCIAMTLJMIL-MAUKXSAKSA-N	284.403	2.616	0	50	CFAA	
CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)C(C)C	5156586	VZYZCGRBILVNIX-UHFFFAOYSA-N	286.375	2.841	0	50	CFAA	
O=C(O)C[C@H](Sc1nnc[nH]1)c1ccc(Cl)cc1	5731157	TUAKPXQSGOXVKB-VIFPVBQESA-N	283.740	2.766	0	50	CFAA	
COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1	5732375	JPMYFOBNRRGFNO-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic,in-vitro
C[C@H]1CN(CC(=O)Nc2cccc3ccccc23)C[C@@H](C)O1	16551419	ZAUWVNLZXHNPOQ-OKILXGFUSA-N	298.386	2.888	0	50	CFAA	
CN1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1	16605847	AFMVEFXMVSARQL-UHFFFAOYSA-N	287.190	2.817	0	50	CFAA	
CCS[C@H]1CC[C@H](NC(=O)c2csc(C)n2)C1	225425922	PDAPTJQNXBRQMX-UWVGGRQHSA-N	270.423	2.856	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1ccccc1	284207	SWKXFNVKDLDJBD-IUODEOHRSA-N	255.317	2.539	0	50	CFAA	biogenic
COCc1ccccc1OCC(=O)N1CCc2ccccc21	419090150	BDCHDKJXOXTINX-UHFFFAOYSA-N	297.354	2.801	0	50	CFAA	
Cc1n[nH]cc1CN1CCO[C@@H](c2ccc(Cl)cc2)C1	155266938	GVYJDPHWXPZUKT-OAHLLOKOSA-N	291.782	2.945	0	50	CFAA	
O=C(Nc1nccn1-c1ccccc1)[C@H](F)C(F)(F)F	811421927	YCENTPORYDBKAB-VIFPVBQESA-N	287.216	2.711	0	50	CFAA	
Cc1c(C(=O)NCc2cccnc2)n[nH]c1-c1ccccc1	1858212357	CNUFGNOMHRTFQU-UHFFFAOYSA-N	292.342	2.710	0	50	CFAA	
CC1(C)CN(C(=O)c2cc(-c3ccccc3F)[nH]n2)C1	1875265473	KECKCZUGKAMTOQ-UHFFFAOYSA-N	273.311	2.698	0	50	CFAA	
CC(C)c1noc(N2CC[C@]3(COC(C)(C)C3)C2)n1	1875306405	DSWBIOLNCNHSEL-CQSZACIVSA-N	265.357	2.588	0	50	CFAA	
c1cc(-c2noc([C@@H]3C[C@H]4CCCCN4C3)n2)co1	1875338223	PZNIWDBDIJKMMW-VXGBXAGGSA-N	259.309	2.671	0	50	CFAA	
O[C@@H]1CCC[C@H]1CNc1ccc2cc(Cl)cnc2n1	892706918	ZBCPVOAGTGKBLF-CMPLNLGQSA-N	277.755	2.856	0	50	CFAA	
C=CC(=O)NC[C@H](OC)c1ccc(F)c(C(F)(F)F)c1	1775997902	UEIBYUFYUDWDBK-NSHDSACASA-N	291.244	2.834	0	50	CFAA	
CCN(CC)CCN(C)Cc1ccc(F)c(F)c1	22455688	JPDTZCNASCEACZ-UHFFFAOYSA-N	256.340	2.738	0	50	CFAA	
Cc1cnc(CNc2nc(C(F)(F)F)cs2)[nH]1	894789944	JXQLYQVDUOLCDG-UHFFFAOYSA-N	262.260	2.806	0	50	CFAA	
CNC(=O)c1cccc(OCc2cn3cc(C)ccc3n2)c1	248335835	NVIDLUHAJZCWPG-UHFFFAOYSA-N	295.342	2.581	0	50	CFAA	
O=S(=O)(NC1CCCCC1)c1ccc(Cl)cc1	242738	LXJLMDHHUXKUJA-UHFFFAOYSA-N	273.785	2.951	0	50	CFAA	
CC1=NN(C(=O)c2ccccc2)[C@](O)(C(C)(C)C)C1	276553	NQDLENDRWCUJOH-OAHLLOKOSA-N	260.337	2.643	0	50	CFAA	
CCC1=NN(C(=O)C2CCCCC2)[C@@](O)(C(F)(F)F)C1	304786	RTZGBCFRIUKNQA-LBPRGKRZSA-N	292.301	2.816	0	50	CFAA	
Cc1cccc(C(=O)NC(=S)NCc2ccccc2)c1	358835	OQGDNWYOYIYYTD-UHFFFAOYSA-N	284.384	2.800	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1	364320	QWOFJIDOYRMXER-LBPRGKRZSA-N	299.326	2.879	0	50	CFAA	
COc1ccccc1NC(=O)[C@H]1CC=CC[C@@]1(C)C(=O)O	376817	IDOGBYSDDZYOLT-BDJLRTHQSA-N	289.331	2.691	0	50	CFAA	
CCC[C@H](C)C(=O)N1CCN(c2ccccc2)CC1	443658	ZFQZOAIPDDWHKX-AWEZNQCLSA-N	260.381	2.771	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2ccncc2)c1C	469597	RLESCOYRLMWUTC-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
Cc1nnc(Nc2ccc(CC(N)=O)cc2)c2ccccc12	1301138	NTRXTPNJTGBBLU-UHFFFAOYSA-N	292.342	2.710	0	50	CFAA	
COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)C2=O	1830598	HFNRQHVXNSKOKA-MRVPVSSYSA-N	259.305	2.510	0	50	CFAA	biogenic
C[C@H](CNC(=O)c1ccc(C(C)(C)C)cc1)CN(C)C	2824287	BIPFMLQJRQXMPR-CYBMUJFWSA-N	276.424	2.912	0	50	CFAA	
CCOc1ccc(NC(=O)c2c(C)noc2C)cc1	3533487	CCNNXZGPEMLIKJ-UHFFFAOYSA-N	260.293	2.942	0	50	CFAA	
O=C(O)Cc1ccc(OCCc2ccccc2)cc1	4237850	SUFVSGPQUUMMDC-UHFFFAOYSA-N	256.301	2.935	0	50	CFAA	
COc1ccc(CCC(=O)C(C)(C)OC(C)=O)cc1	4992082	URDJMYOVCUBOSV-UHFFFAOYSA-N	264.321	2.539	0	50	CFAA	
COc1ccccc1NC(=O)CCc1ccc2c(c1)OCO2	10403967	XPKAYFQUINFQGQ-UHFFFAOYSA-N	299.326	2.995	0	50	CFAA	
CCOc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1	9816639	LLVAXVMFGWOZBK-KBPBESRZSA-N	291.347	2.915	0	50	CFAA	
CS(=O)(=O)c1ccc(CCN[C@H]2CCC23CCC3)cc1	225733247	RQWROSCUADKKRA-HNNXBMFYSA-N	293.432	2.555	0	50	CFAA	
O=C(NCCSc1ccccc1)OC[C@@H]1CCCO1	225833200	MJNFXYBWTXFAGL-LBPRGKRZSA-N	281.377	2.684	0	50	CFAA	
CC(C)Cc1ccc(C(=O)NCC2CCN(C)CC2)cc1	67895213	ALGDEESUOWHLRP-UHFFFAOYSA-N	288.435	2.957	0	50	CFAA	
C[C@H](c1ccon1)N(C)CCC(=O)NC1CCCCCC1	65375459	WKPVDYBPISYPHQ-CYBMUJFWSA-N	293.411	2.897	0	50	CFAA	
O=C([C@H]1CC=CCC1)N1CCCN(C2CCCC2)CC1	172415087	FUNZCMSIERHHQO-HNNXBMFYSA-N	276.424	2.820	0	50	CFAA	
CC(C)N(C(=O)[C@@H]1CCCO1)[C@@H]1CCCc2cccnc21	253396530	CUCXBTYIYDIXAO-CABCVRRESA-N	288.391	2.875	0	50	CFAA	
CC[C@H](c1nc(-c2ccc(C(=O)OC)cc2)no1)N(C)C	351565467	BFZAZKIYZOQJBA-GFCCVEGCSA-N	289.335	2.536	0	50	CFAA	
O=C(NCc1ccc2cc[nH]c2n1)N1CCc2ccccc21	352414915	KPKWLBINBUJWES-UHFFFAOYSA-N	292.342	2.835	0	50	CFAA	
CC(C)(C)[C@@H](O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1	495202	BAZVSMNPJJMILC-QWHCGFSZSA-N	295.770	2.916	0	50	CFAA	biogenic,in-vitro
CCOC(=O)[C@@H]1CCCCN1[C@H]1CCC[C@H](C)C1	2499021	XGSFSMOKZNRERD-IHRRRGAJSA-N	253.386	2.983	0	50	CFAA	
CCS[C@@H]1CCCCN(CC2(C(=O)OC)CC2)C1	253425568	UWBCDKYINAWJCZ-GFCCVEGCSA-N	271.426	2.547	0	50	CFAA	
Cc1ccc2c(=O)n([C@@H](C)Cc3cnccn3)cnc2c1C	32561750	NXVORDPNXFTJSM-LBPRGKRZSA-N	294.358	2.607	0	50	CFAA	
CCC[C@@H](O)CNC(=O)c1cc2ccccc2s1	126306685	XAPWZPJDFCIVLR-LLVKDONJSA-N	263.362	2.792	0	50	CFAA	
C[C@H](NC(=O)CCc1cnn(C)c1)c1ccc2[nH]ccc2c1	215601925	IMILOCGFXRXNFK-LBPRGKRZSA-N	296.374	2.711	0	50	CFAA	
COc1ccc2c(c1)[C@@H](C)CN(Cc1noc(C)n1)CC2	370953114	LBXLOCSGVUAXOB-NSHDSACASA-N	287.363	2.548	0	50	CFAA	
Cc1nccnc1NC[C@H]1CCN(Cc2ccccc2)C1	32513716	ZPYAUBXLCOFVBN-MRXNPFEDSA-N	282.391	2.719	0	50	CFAA	
Cc1cccnc1C[C@H](C)NC(=O)CCC(F)(F)F	220500346	JHMCRTPGLYAGQN-JTQLQIEISA-N	274.286	2.780	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ncnc3oc(C)c(C)c23)o1	175618747	OKTDSFVQUMITFF-UHFFFAOYSA-N	286.291	2.697	0	50	CFAA	
CCOC(=O)C[C@H]1CCCCN1Cc1ccccc1	42684506	TUKGCVNJUUPUEN-OAHLLOKOSA-N	261.365	2.994	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	225265772	NNOQHTPRJLAPCM-XUXIUFHCSA-N	289.375	2.767	0	50	CFAA	
C[C@@H](C[C@@H](C)O)NC1CC(c2cccc(F)c2)C1	228073519	ABYOZGBRRQTJDH-LLHLAHMLSA-N	251.345	2.821	0	50	CFAA	
Cc1ocnc1C(=O)N[C@H]1CCCc2sccc21	159904832	IFAXERWZJJTTCZ-JTQLQIEISA-N	262.334	2.852	0	50	CFAA	
C[C@@]1(O)CCN(Cc2cc3ccccc3nc2Cl)C1	177990697	NSZFFJYTMRLTHH-OAHLLOKOSA-N	276.767	2.845	0	50	CFAA	
CC(=O)O[C@@H]1[C@H]2CCC[C@H]1[C@H](N1CCCC1)CC2	226840666	LCESFZPIVFLOLG-BYNSBNAKSA-N	251.370	2.593	0	50	CFAA	
CC(C)=CCCN1CCC[C@H](c2ccn(CC(=O)O)n2)C1	426662557	XGQRLSHOFBHTDI-AWEZNQCLSA-N	291.395	2.503	0	50	CFAA	
CCn1cc(CN2CCC([C@@H](O)CC(C)C)CC2)cn1	77489817	KAFQKICNCVABCV-INIZCTEOSA-N	279.428	2.522	0	50	CFAA	
CC(C)[C@H]1C=CCN1C(=O)c1cnc(-c2cccnc2)nc1	97447118	HRYDDOUGLPFCOO-OAHLLOKOSA-N	294.358	2.575	0	50	CFAA	
CC1(C)C[C@H](O)CCN(Cc2ccc(Cl)o2)C1	335190468	DSCQDBSJQINNRY-SNVBAGLBSA-N	257.761	2.916	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2ccc(Cl)s2)C[C@H]1C1CC1	91693769	NLRJUVSLPFIBFD-WDEREUQCSA-N	285.796	2.944	0	50	CFAA	
CCC(CC)CNC[C@@H]1COc2ccccc2C1=O	96026758	AZQKLDGBETYZQU-CYBMUJFWSA-N	261.365	2.904	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(Br)cc(C(F)(F)F)c1	95642850	ONDYSDOPVUUHLQ-ZETCQYMHSA-N	299.042	2.586	0	50	CFAA	
Cc1ncc(C(=O)N2CCC3(CCC(O)CC3)CC2)s1	295369565	JXMGHNSRNAMQRS-UHFFFAOYSA-N	294.420	2.609	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NCCC(C)C)cc1C	252498803	RLNLPAHCYQLJPA-UHFFFAOYSA-N	269.410	2.936	0	50	CFAA	
O=C(O)CCc1noc(-c2cccc(Br)c2)n1	258131008	UTUXWUSVTGFHJD-UHFFFAOYSA-N	297.108	2.516	0	50	CFAA	
Cc1nc(C)c(C(=O)N[C@H](c2cccnc2)C(C)C)o1	534675556	SBIAILBLTDTSBO-ZDUSSCGKSA-N	273.336	2.814	0	50	CFAA	
CN(C)c1ccccc1-c1ccc(C(=O)O)cc1CO	534649184	WQHJIOPHVTUWKU-UHFFFAOYSA-N	271.316	2.610	0	50	CFAA	
CC(=O)c1cc(-c2nccn2[C@@H]2CCCNC2)cs1	1940193505	GXNPYSJTXQTGQW-GFCCVEGCSA-N	275.377	2.739	0	50	CFAA	
Cc1c[nH]c(CN(C)C(=O)Nc2ccc3c(c2)CCC3)n1	299757151	NGEADQZFSPALJM-UHFFFAOYSA-N	284.363	2.871	0	50	CFAA	
COc1ccc(-c2cccc(C(=O)N3CCC3)c2)cc1CO	299790573	BMDKXEQOEHGQMS-UHFFFAOYSA-N	297.354	2.700	0	50	CFAA	
COCC1(CNC(=O)c2ccc(F)c(OC)c2F)CCC1	824346714	CCRUUOHRGBZYLU-UHFFFAOYSA-N	299.317	2.520	0	50	CFAA	
Cc1nc(C)c(CC(=O)N[C@@H](C)c2c(C)n[nH]c2C)s1	827992517	VUHLTRZAYMMOPZ-QMMMGPOBSA-N	292.408	2.520	0	50	CFAA	
Cc1cccc(C[C@@H](C)NC(=O)c2ccncc2Cl)n1	584885424	UUBYQTSQYMAKHT-LLVKDONJSA-N	289.766	2.799	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1C1CCCCC1)N1CC[C@@]2(CCOC2)C1	674927971	RBARIWTXGHMBKK-BFYDXBDKSA-N	292.423	2.777	0	50	CFAA	
CC1=C(C(=O)N(Cc2ccco2)CC(C)C)OCCO1	952979419	YFPUVPPXKGHVKC-UHFFFAOYSA-N	279.336	2.543	0	50	CFAA	
O=C1C[C@@H](CNc2ncccc2C(F)(F)F)CN1C1CC1	272492994	QFOHELWXCQQCTB-VIFPVBQESA-N	299.296	2.523	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)OCc2ccccc2)CC1	95708156	JLWCNEUUHMLQAZ-ZDUSSCGKSA-N	277.320	2.510	0	50	CFAA	in-vitro
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@@H]1CCC[C@H](N)C1	269227281	RCDHHKUCHOHCOW-MCIONIFRSA-N	288.391	2.626	0	50	CFAA	
Cc1cc(Oc2ccc(C)[n+]([O-])c2)nc(-c2cccnc2)n1	302335446	VGLJKOUICJRWKT-UHFFFAOYSA-N	294.314	2.581	0	50	CFAA	
OC[C@@H](Cc1ccccc1)Nc1ncnc2ccc(F)cc12	169992059	PFBMOSOLNAJJBO-CQSZACIVSA-N	297.333	2.784	0	50	CFAA	
O[C@@H]1CCN(c2ncnc3ccccc23)[C@H]2CCCC[C@@H]21	631535653	VSIORNYMUARJII-CWRNSKLLSA-N	283.375	2.760	0	50	CFAA	
CCOc1ccc(CN(C)C(=O)c2cn3c(n2)CCC3)cc1	583441951	NFXCIBRCILLEGV-UHFFFAOYSA-N	299.374	2.500	0	50	CFAA	
CCC1CCN(C(=O)c2c(Cl)n[nH]c2C)CC1	585129345	GFLQEADESXOGQJ-UHFFFAOYSA-N	255.749	2.634	0	50	CFAA	
C[C@H]1CCN(Cc2ccccc2)C[C@H]1NC(=O)c1cc[nH]c1	585128906	QPDODYLQAQGEIO-WMLDXEAASA-N	297.402	2.655	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N[C@@H]2CCn3cncc32)CC(C)(C)C1	585122580	CJVAGQDYXYGCNC-FRRDWIJNSA-N	275.396	2.907	0	50	CFAA	
Cc1nnsc1-c1nc(COc2ccccc2F)no1	193325975	FJRXTWUPSPVJEF-UHFFFAOYSA-N	292.295	2.615	0	50	CFAA	
c1cnc(-c2ccnc(N[C@@H]3CCC[C@H]4C[C@H]43)n2)cn1	570057409	GSYFVOKVCFFZFO-QJPTWQEYSA-N	267.336	2.534	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2cncn2C)cc1C	665081322	OSIBDBCJAXJGNN-ZIAGYGMSSA-N	269.348	2.779	0	50	CFAA	
N=c1[nH]nc(SC[C@@H]2CCCc3cccnc32)s1	1875273892	BYMZJRQQHBSVHT-VIFPVBQESA-N	278.406	2.558	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC[C@H]1CCCO1	133401	TYGRIAGJNRUJDF-DGCLKSJQSA-N	297.782	2.711	0	50	CFAA	
C[C@H](CCc1cccc(F)c1)NCc1nnc2ccccn12	215643148	JFPBGSKDZKDDLP-CYBMUJFWSA-N	298.365	2.979	0	50	CFAA	
COC(=O)c1ccc(OCCOc2ccccc2)cc1	2989647	DEOIIOVUIGWUNZ-UHFFFAOYSA-N	272.300	2.931	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1F	6730938	CDZFKNJMKWAVHX-RYUDHWBXSA-N	277.295	2.740	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)CCCOc1ccccc1)C2	1772816133	KHFCBLWYIZYRTR-CZUORRHYSA-N	259.349	2.714	0	50	CFAA	
Cc1c(O)ccc(NCn2nnc3ccccc32)c1C	5330498	SOBFGFLLBGDINI-UHFFFAOYSA-N	268.320	2.823	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@H](CCc2ccccc2)C1	11840493	YLHMJPWLZZMUBY-OAHLLOKOSA-N	281.421	2.681	0	50	CFAA	
C[C@H]1CN(C(=O)Cc2ccccc2Cl)C[C@@H](C)O1	13744754	FUITXNJZWIWCMM-PHIMTYICSA-N	267.756	2.518	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2ccccc2)c1C1CC1	16650775	SUABGWXLJYFXTF-UHFFFAOYSA-N	284.363	2.675	0	50	CFAA	
CCCc1noc(-c2nc(-c3ccccc3F)no2)n1	169759359	FRVUYWOBLMWZGI-UHFFFAOYSA-N	274.255	2.878	0	50	CFAA	
Cc1noc(C)c1CN(C)CCn1cnc2ccccc21	1857707383	QHHSDYBQPPSSRR-UHFFFAOYSA-N	284.363	2.773	0	50	CFAA	
O=C1N(Cc2ccccc2F)c2ccccc2[C@]12CCNC2	1875244221	FHSVPKNVJWHOEX-GOSISDBHSA-N	296.345	2.604	0	50	CFAA	
CN1CC[C@H](n2ccnc2-c2cccc3c2ccn3C)C1	1875249086	FEFCGZGNNQOJKH-ZDUSSCGKSA-N	280.375	2.918	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@H]1CCCc2nn[nH]c21	408522194	FHJWYZRCJHGRTB-LBPRGKRZSA-N	278.400	2.653	0	50	CFAA	
COc1ccc([C@H]2CCN(c3ncnc4[nH]ccc34)C2)cc1	377517433	BIZAGFUZSLYLBV-ZDUSSCGKSA-N	294.358	2.960	0	50	CFAA	
O=C1CCC[C@@H](c2cn(C[C@H]3C[C@@H]4C[C@@H]4C3)nn2)C1	864647328	LVTOHSWKHLDZLA-FVCCEPFGSA-N	259.353	2.551	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccnc(O)c1	253553010	FAFDIBDXNZBSAH-NTZNESFSSA-N	260.337	2.580	0	50	CFAA	
CCc1ccccc1CNC(=O)c1ccc(F)cn1	182812192	WUMRGFNZFMLDNZ-UHFFFAOYSA-N	258.296	2.713	0	50	CFAA	
COc1ccc(CN2CCC[C@H](CCO)CC2)cc1	421022951	VJKKNQQDBYQLOU-AWEZNQCLSA-N	263.381	2.680	0	50	CFAA	
CC[C@H]1CN(Cc2ccc(C(F)(F)F)nc2)CCO1	822742621	RUXBPPCRMUPAKC-NSHDSACASA-N	274.286	2.711	0	50	CFAA	
O=C(COc1ccsc1)O[C@H]1C[C@H]2C[C@H]1C[C@H]2F	2325779863	LUVJUMDYRURRMU-DMWPJOQESA-N	270.325	2.807	0	50	CFAA	
O=C(N[C@@H]1c2ccccc2C[C@H]1C(=O)O)OC1CCCC1	2325800439	HCEZZUDDZSFVNW-ZIAGYGMSSA-N	289.331	2.653	0	50	CFAA	
O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)NCCC12CC(CO1)C2	2325843149	WZUMIRNNKVACHR-MLURZJSDSA-N	292.423	2.681	0	50	CFAA	
COc1ccc(NS(=O)(=O)Cc2ccccc2)cc1	29844	YRXFZWXDQVXXEX-UHFFFAOYSA-N	277.345	2.637	0	50	CFAA	
CCc1nc2sc3c(c2c2nncn12)CCCC3	78283	GCAIZJXMMOWLJA-UHFFFAOYSA-N	258.350	2.780	0	50	CFAA	
Cc1csc(NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)n1	117698	QXEVKNXQPXARIR-XPTSAGLGSA-N	296.392	2.917	0	50	CFAA	
COc1ccc(CCNC(=O)c2cccc(F)c2)cc1	446393	YTYIJFVMNOCVEU-UHFFFAOYSA-N	273.307	2.807	0	50	CFAA	
O=C(c1ccnc2ccccc12)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356136252	MFNZZJRYLWUCRB-WDNDVIMCSA-N	296.370	2.753	0	50	CFAA	
Cc1cc(=O)[nH]c(SCCOc2cccc(Cl)c2)n1	8753027	RSAWXPKYUXAJFU-UHFFFAOYSA-N	296.779	2.903	0	50	CFAA	
O=C1[C@@H]2CCCCN2C(=O)N1[C@@H]1[C@H]2CCc3ccccc3[C@@H]21	225559109	LJLWMLLEVIVEQC-YHUYYLMFSA-N	296.370	2.532	0	50	CFAA	
CC[C@H](C)NC(=O)C1CCN(Cc2ccccc2)CC1	20100564	JSICGYGVLKLLSW-AWEZNQCLSA-N	274.408	2.813	0	50	CFAA	
C/C=C/CC(=O)N(CCN(C)C)Cc1sccc1C	55119284	KSBMDOZVLOJGQX-AATRIKPKSA-N	280.437	2.913	0	50	CFAA	
O=C(O)c1cc(Br)c(F)cc1Cl	116500082	DTJGLOLRNBDUFB-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)c1ccc(Cl)s1	170033381	XYWVFJPJDQMTIK-UHFFFAOYSA-N	269.757	2.671	0	50	CFAA	
COC(=O)c1sc(NC[C@H](C)c2nccs2)nc1C	234614909	AHQMCKUFVRZNLR-ZETCQYMHSA-N	297.405	2.910	0	50	CFAA	
CN(C(=O)CCc1nnc(C2CCCC2)o1)C1CCC1	119885864	ZZKMMLAAXDZDJL-UHFFFAOYSA-N	277.368	2.671	0	50	CFAA	
O=S(=O)(NC1CCCCC1)c1cccc(Cl)c1	69092000	CMDKHFCQIXPSGI-UHFFFAOYSA-N	273.785	2.951	0	50	CFAA	
CN(Cc1ncc[nH]1)Cc1ccccc1CN1CCCC1	65371451	DXFADSVFTJATJN-UHFFFAOYSA-N	284.407	2.638	0	50	CFAA	
CC(C)n1ccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C)n[nH]2)n1	280837868	VXPJRXNPYABIAJ-VHSXEESVSA-N	288.355	2.955	0	50	CFAA	
CCOC(=O)c1ccc(C(OCC)OCC)cc1	38284984	CSACGQJQSNSDGQ-UHFFFAOYSA-N	252.310	2.935	0	50	CFAA	
O=Cc1cccc(O[C@@H](C(=O)O)c2ccccc2)c1	36984039	PHEHCULHBCXQKW-CQSZACIVSA-N	256.257	2.704	0	50	CFAA	in-vitro
Cc1ccc2c(c1)CCCN2C(=O)c1ccncc1	1054456	WYZOSXUVQCGNHO-UHFFFAOYSA-N	252.317	2.983	0	50	CFAA	
COC(=O)[C@@H](C)Cn1nc(C(F)(F)F)cc1C1CC1	2537621	VCMJNJURVKHOIZ-ZETCQYMHSA-N	276.258	2.588	0	50	CFAA	
CC(C)Oc1ccc(NC(=O)Cc2cncnc2)c(F)c1	252483601	FFUAKOVQIXEWCR-UHFFFAOYSA-N	289.310	2.584	0	50	CFAA	
C[C@H](C1CC1)N(C(=O)c1ccc2c(c1)ncn2C)C1CC1	122392539	PNKIXNNNTBZNGM-LLVKDONJSA-N	283.375	2.976	0	50	CFAA	
Cc1noc([C@@H]2CCN(c3nc4cc(F)ccc4o3)C2)n1	328961306	QPRACKMZTNLMDU-SECBINFHSA-N	288.282	2.652	0	50	CFAA	
CCc1ccccc1CN1CCC(N2CCCC2=O)CC1	71747255	JRQZJHTUSKHMLO-UHFFFAOYSA-N	286.419	2.836	0	50	CFAA	
CCN(Cc1nc(C2CC2)no1)[C@H]1CCOC(C)(C)C1	329798690	XOKOVQJBYFFQRW-LBPRGKRZSA-N	279.384	2.727	0	50	CFAA	
CN(C)C(=O)N1CCC[C@H](C(=O)CCc2ccccc2)C1	72149284	IEFICSRJUHHHSH-HNNXBMFYSA-N	288.391	2.582	0	50	CFAA	
Nc1cc(-c2cc(N3CCCCC3)ncn2)c2cc[nH]c2n1	72429994	MRPXEZPQECJOLM-UHFFFAOYSA-N	294.362	2.592	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)N2CC(OC(F)F)C2)CC1	335504289	TVLBAYXKOZTYSM-SNVBAGLBSA-N	259.296	2.573	0	50	CFAA	
O=C(O)c1ccc(C[C@@H]2CCN(Cc3ccncc3)C2)cc1	72408050	RCTMFOJRZNYAHQ-INIZCTEOSA-N	296.370	2.844	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)O)cc2c1Br	139001641	SELHPNHZNPHXNL-UHFFFAOYSA-N	254.083	2.937	0	50	CFAA	
Cc1nc(C)c(CN(C)C[C@H]2COc3ccccc3O2)o1	239782381	COBXOPBCUMDIJX-ZDUSSCGKSA-N	288.347	2.563	0	50	CFAA	
C[C@H](NCc1cnn(Cc2ccccc2)c1)c1nccn1C	178437730	ZXYUDMAKNHRDDI-AWEZNQCLSA-N	295.390	2.516	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)/C=C(\C)c2ccc(F)cc2)C1	178339096	VSDBKUJTSXBLAK-JWAFFJSPSA-N	290.382	2.687	0	50	CFAA	
CCC/C=C/[C@@H](C(=O)O)N(C)Cc1nc(C)cs1	95354496	ZYHOXFVPQWGDAK-MLRMMBSGSA-N	268.382	2.693	0	50	CFAA	
CCSc1ccc(C(=O)N2CCc3[nH]cnc3C2)s1	95387823	VCPULVMRRUGOPB-UHFFFAOYSA-N	293.417	2.782	0	50	CFAA	
Cc1c([C@@H](C)Nc2ccc(C(F)(F)F)nn2)cnn1C	179992529	VZOYBDLAJUMRFU-SSDOTTSWSA-N	285.273	2.710	0	50	CFAA	
c1ccc(SCCNc2cc(C3CC3)ncn2)nc1	95353649	IMBNLSSSYIULCQ-UHFFFAOYSA-N	272.377	2.953	0	50	CFAA	
O=c1[nH]c(COc2ccc(F)cc2)nc2cc(F)ccc12	181366222	OFGXXAKXPOHCPE-UHFFFAOYSA-N	288.253	2.780	0	50	CFAA	
O=C(NCc1ccccn1)c1ccc2c(c1O)CCCC2	184782920	OVGQUJGHEBPZFR-UHFFFAOYSA-N	282.343	2.596	0	50	CFAA	
Cc1cccc(CC2(NC(=O)c3cncs3)CC2)c1	534659524	HMFQYMCNTAMZQU-UHFFFAOYSA-N	272.373	2.957	0	50	CFAA	
O=C([C@@H]1CCCNCC1)N1CC=C(c2ccccc2)CC1	534633541	OJGIGIMJHWFCLN-QGZVFWFLSA-N	284.403	2.692	0	50	CFAA	
CC1(C)CCC(=O)C[C@H]1n1cc(Br)cn1	725360845	KHDOWZLDYOIMNF-SNVBAGLBSA-N	271.158	2.966	0	50	CFAA	
COc1ccccc1CC(=O)Nc1noc2c1CCCC2	900773561	JRHXPSMGKQANMJ-UHFFFAOYSA-N	286.331	2.743	0	50	CFAA	
C=CC(=O)Nc1cnc(-c2ccc(Cl)s2)nc1	1336701964	LXPNNNBDUUKNCY-UHFFFAOYSA-N	265.725	2.983	0	50	CFAA	
Cc1ccc(NCCCNC[C@H]2CCOC(C)(C)C2)nc1	952869182	FWFNVGZYVBWVQC-HNNXBMFYSA-N	291.439	2.987	0	50	CFAA	
CN1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(Cl)c1)C2	1565508217	HEDBYYJAVROJPH-FZMZJTMJSA-N	278.783	2.506	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2ccc3cccc(N)c32)cc1	95631251	KIKZNGUPFWPPBL-UHFFFAOYSA-N	286.356	2.769	0	50	CFAA	in-vitro
COc1ccc(Cl)cc1Cc1noc([C@H]2CCOC2)n1	273657969	DWKGRRKTKMLCGP-VIFPVBQESA-N	294.738	2.826	0	50	CFAA	
O=C(NCCc1c[nH]c2ccccc12)OCC1CC1	170599243	DVIMJDXOEHFMLU-UHFFFAOYSA-N	258.321	2.847	0	50	CFAA	
C[C@@H](C[S@](C)=O)N(C)CC[C@@H](C)c1ccccc1	170607118	FRANEKMOHVLMRS-GLJUWKHASA-N	267.438	2.879	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)Nc1nccc2sccc12	189522120	VGSSKSAVTCMQKM-UHFFFAOYSA-N	286.360	2.817	0	50	CFAA	
C=CC(=O)N1CCO[C@H](c2nc(C(C)(C)C)cs2)C1	585086895	NWDMHUZXVBVOQM-JTQLQIEISA-N	280.393	2.527	0	50	CFAA	
Cc1cc(C)n(C[C@H](O)COCc2ccc(Cl)cc2)n1	191385426	MDQOSZSLTDOWEK-HNNXBMFYSA-N	294.782	2.731	0	50	CFAA	
c1cnc(-c2ccnc(N[C@@H]3CCC[C@@H]4C[C@@H]43)n2)cn1	645382274	GSYFVOKVCFFZFO-GRYCIOLGSA-N	267.336	2.534	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N(C)[C@H]1CCc2ccccc21	192627695	AENWOQMUTPAWCU-INIZCTEOSA-N	283.375	2.715	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)N[C@@H](C)c2cccc(C)c2)C1	661300894	WRSGLVGCDFVIKV-QEJZJMRPSA-N	276.380	2.923	0	50	CFAA	
COc1ccccc1NC(=O)COc1ccc(F)cc1	51886	LEGIDLGTQKYCIJ-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
NC(=O)[C@@H]1CCCN(Cc2cccc(Cl)c2Cl)C1	757306	HKTANZFQTNNOIG-SNVBAGLBSA-N	287.190	2.691	0	50	CFAA	
Cc1ncc(Cl)c(NCc2csc(C)n2)n1	1704325896	WNFGXIKXVVSXQS-UHFFFAOYSA-N	254.746	2.815	0	50	CFAA	
C[C@@H]1SCCn2c(CCNc3ccccc3)nnc21	1775978253	PLTXEMFACBPVFC-NSHDSACASA-N	274.393	2.741	0	50	CFAA	
CN(C)CCCNC(=O)CCCOc1ccc(Cl)cc1	13595996	VTDODXFVWCEZGL-UHFFFAOYSA-N	298.814	2.567	0	50	CFAA	
CSCC[C@@H](Nc1ncnc2ccc(C)cc12)C(=O)O	5214216	CXQHPEYWFVATPD-GFCCVEGCSA-N	291.376	2.556	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCC[C@@H](C)C2)c(C)c1	13331845	HKQYZMGPSLFBHY-CYBMUJFWSA-N	261.365	2.941	0	50	CFAA	
Cc1nc2ccccn2c1-c1nc(-c2ccccn2)no1	19792490	ZREJOJGZERRZBN-UHFFFAOYSA-N	277.287	2.755	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1	169618792	FRLGWGSXOODHAI-KMUNFCNLSA-N	285.343	2.815	0	50	CFAA	
CN(C)C1CCN(c2ccc(C(F)(F)F)nc2)CC1	169725759	SFIAUVWESKZPND-UHFFFAOYSA-N	273.302	2.631	0	50	CFAA	
CC[C@H](C)CN1CCc2nnc(-c3ccccc3)n2CC1	200493869	AILSHUJXJIDWSU-AWEZNQCLSA-N	284.407	2.849	0	50	CFAA	
CC(C)Cc1nc(-c2cnc3cccnn23)n(C(C)(C)C)n1	1857680329	KTOYYIZCCSEELF-UHFFFAOYSA-N	298.394	2.941	0	50	CFAA	
CC[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1	306988041	ZSQBDNASFGRMAI-LBPRGKRZSA-N	265.309	2.556	0	50	CFAA	
C[C@](CO)(CNC(=O)c1ccsc1)Cc1ccccc1	225388643	GZTMONHECVDTKH-MRXNPFEDSA-N	289.400	2.719	0	50	CFAA	
CC[C@H](C)C(=O)N1CCC[C@](CO)(c2ccccc2)C1	225765137	XKJDEEOOPXPBDA-YOEHRIQHSA-N	275.392	2.585	0	50	CFAA	
CC[C@@H](C(=O)N[C@H]1CCc2c[nH]nc2C1)c1ccccc1	332923492	WMAMHLALALLPET-LSDHHAIUSA-N	283.375	2.577	0	50	CFAA	
CCOc1ccccc1C(=O)N[C@]1(C)CCO[C@H]1C1CC1	363725553	QBIBVOOKLMWOGJ-DOTOQJQBSA-N	289.375	2.773	0	50	CFAA	
COc1ccc(-c2ccc(N)nc2C)c(OC)c1OC	32529764	DYEVDSWPXZGTGO-UHFFFAOYSA-N	274.320	2.665	0	50	CFAA	
O=C1CN(Cc2cc(Cl)cc3ccccc23)CCCN1	929482180	MCRHUWCGXDFTFA-UHFFFAOYSA-N	288.778	2.815	0	50	CFAA	
CCCOc1cccc(CN2CCC[C@H]2c2nc[nH]n2)c1	931140077	DXYVJATYWRKNAH-HNNXBMFYSA-N	286.379	2.931	0	50	CFAA	
Cn1ccnc1-c1cc(F)ccc1OC[C@@H]1CCCO1	871596279	CLEXLJUZZSOSBH-LBPRGKRZSA-N	276.311	2.784	0	50	CFAA	
CCC[C@H](O)CN(C=O)Cc1cnc(C2CCCC2)s1	1875325001	FTISKTRQLWOCDM-ZDUSSCGKSA-N	296.436	2.920	0	50	CFAA	
COC[C@H]1CCCN(Cc2nc(C3CCCC3)no2)C1	153618906	QHUUURZGOLIYTC-LBPRGKRZSA-N	279.384	2.586	0	50	CFAA	
OCC[C@H]1CCCN1c1ncc(C(F)(F)F)s1	790776779	LUIRUSBLALZPME-SSDOTTSWSA-N	266.288	2.513	0	50	CFAA	
CC(C)Oc1ccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)cc1	2325792665	BNPKHURVBCEDTP-JKSUJKDBSA-N	289.375	2.626	0	50	CFAA	
CO[C@@H]1CC[C@H]1CC(=O)NCc1c[nH]c2ccc(F)cc12	2325804664	CWWSAFBZEZXKKZ-ZUZCIYMTSA-N	290.338	2.738	0	50	CFAA	
C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1ccccc1	2325863535	MURAETKJBGIUMZ-VNHYZAJKSA-N	257.381	2.807	0	50	CFAA	
O=C(CSc1nc2ccccc2[nH]1)NCc1ccccc1	124955	DLDUWMKXHKTLEW-UHFFFAOYSA-N	297.383	2.971	0	50	CFAA	
O=C(O)[C@@H]1CS[C@@H](c2cccc3ccccc23)N1	138361	WSGHWUWDWJRTFR-STQMWFEESA-N	259.330	2.628	0	50	CFAA	
O=C(COc1ccccc1)Nc1ccc(Cl)cn1	170947	ZEEHLCPNMCILEL-UHFFFAOYSA-N	262.696	2.753	0	50	CFAA	
O=C1CN(c2ccccc2)C(=S)N1c1ccccc1	285399	YMOIBWVYBBDZSD-UHFFFAOYSA-N	268.341	2.825	0	50	CFAA	
c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1	383137	LTHNGEDKHBQTDE-UHFFFAOYSA-N	279.328	2.915	0	50	CFAA	
COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl	439333	FOXBSZQCVCUOPX-UHFFFAOYSA-N	276.119	2.885	0	50	CFAA	
COc1cccc(NC(=O)[C@H]2CCOC(C)(C)C2)c1	521779	VEOKCPZVJYNZOY-NSHDSACASA-N	263.337	2.839	0	50	CFAA	
CCCc1cnc(C)nc1-c1ccc(CCN)cc1	2356163432	COCHZYQSLIDVSX-UHFFFAOYSA-N	255.365	2.906	0	50	CFAA	
OC1CN(CCCOCCc2ccc3sccc3c2)C1	3816325	HQNACSFBDBYLJP-UHFFFAOYSA-N	291.416	2.527	0	50	CFAA	investigational
COc1ccc([C@H](C)NC(=O)[C@H]2C[C@H]2C)cc1OC	6730833	ZZYBGQSMXZAYIH-SCVCMEIPSA-N	263.337	2.537	0	50	CFAA	
C[C@H](NC(=O)Cc1ccc(F)cc1)c1ccncc1	7183960	HBFIHSFHZDGJLS-NSHDSACASA-N	258.296	2.641	0	50	CFAA	
O=c1[nH]c(Nc2nc3ccccc3o2)nc2ccccc12	8974659	RLXIOEIZRDLFJW-UHFFFAOYSA-N	278.271	2.808	0	50	CFAA	
CC(C)C[C@H](CN(C)C)NC(=O)C1=CCCCC1	225478581	DSZWWIIHECDBGW-CQSZACIVSA-N	252.402	2.579	0	50	CFAA	
NCCCNc1c2c(nc3ccccc13)CCCC2	29047185	LUDRRADCGGTCHH-UHFFFAOYSA-N	255.365	2.874	0	50	CFAA	
COc1ccc(C[C@H]2CN(Cc3ccco3)CCO2)cc1	20201628	LCTFMSMSKBGKMY-KRWDZBQOSA-N	287.359	2.732	0	50	CFAA	
C[C@H](CO)NCc1cccnc1Oc1ccc(F)c(F)c1	67674804	JFCALDBXOLTRAV-SNVBAGLBSA-N	294.301	2.623	0	50	CFAA	
O=C(c1ccc2[nH]cnc2c1)N(Cc1nccs1)C1CC1	20542457	XFVIAKSRODXRNJ-UHFFFAOYSA-N	298.371	2.824	0	50	CFAA	
COCC(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)c1	67921659	GHBTVEDOGNWUSH-UHFFFAOYSA-N	299.326	2.710	0	50	CFAA	
Cc1ccc(CCC(=O)NCC2CCN(C)CC2)cc1C	67673903	MYFILVHAYNZAOP-UHFFFAOYSA-N	288.435	2.694	0	50	CFAA	
Cc1cnn(C[C@H]2CCCCN2C[C@@H](O)c2ccccc2)c1	229487472	GSGHZOICZLKUNR-QZTJIDSGSA-N	299.418	2.780	0	50	CFAA	
CC(=O)Nc1cc2c(cc1Br)CCC2	38777490	BSZWXNUSLPNWEZ-UHFFFAOYSA-N	254.127	2.896	0	50	CFAA	
Cc1[nH]nc(C(=O)N[C@@H](c2ccccc2)[C@H]2CCOC2)c1C	329171702	KSYOJCOZGLUOBK-HOCLYGCPSA-N	299.374	2.534	0	50	CFAA	
Cc1cc2c(OC[C@@H](O)CNC(C)(C)C)cccc2[nH]1	4060268	BGQHPLYSXBZMQG-LBPRGKRZSA-N	276.380	2.604	0	50	CFAA	in-vitro
COc1ncccc1C(=O)N1CC[C@H](c2ccccc2)C1	121603973	VMNAMYVVLLZHAC-AWEZNQCLSA-N	282.343	2.720	0	50	CFAA	
COC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1	72513753	IVQPTKGETJEVAM-UHFFFAOYSA-N	299.326	2.900	0	50	CFAA	
Cc1nc(C)n(Cc2ncc(-c3ccccc3F)o2)n1	150884510	OPXCFZQZOLRDJR-UHFFFAOYSA-N	272.283	2.737	0	50	CFAA	
CC1(NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)CCC1	126112797	CAIJAVAJWCBRLZ-UHFFFAOYSA-N	282.343	2.918	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)N=c1cc(-c2cccc(F)c2F)[nH][nH]1	337676820	YGVFYAFGQSPVSP-SECBINFHSA-N	291.301	2.761	0	50	CFAA	
C[C@@H]1N(C(=O)C2(C)CCC2)CCC12CCOCC2	334310974	QAWPVTMDIPGOCG-LBPRGKRZSA-N	251.370	2.594	0	50	CFAA	
CN(C[C@@H]1CCCO1)c1nccc(C2CCCC2)n1	71405760	YRNJNHGZFOVGRF-ZDUSSCGKSA-N	261.369	2.749	0	50	CFAA	
O=C(O)[C@@H]1CCCN1c1nc(C2CCCCC2)ns1	263137699	GKBMHZPXRCBIGR-JTQLQIEISA-N	281.381	2.639	0	50	CFAA	
Cc1nc(C)c(C)c(N(C)C[C@@H]2CCCN(C(C)C)C2)n1	77439851	WMVWHXLZLOBPKI-INIZCTEOSA-N	290.455	2.958	0	50	CFAA	
CSc1ccccc1CC[C@H]1CCS(=O)(=O)C1	82109620	WHWHFBRSHNPHTF-NSHDSACASA-N	270.419	2.776	0	50	CFAA	
CO[C@@](C)(c1nc(Cn2cnc3ccccc32)no1)C1CC1	290876025	AAIYLZBROYXYPX-MRXNPFEDSA-N	298.346	2.739	0	50	CFAA	
Cc1ccsc1CN(C)C(=O)c1n[nH]c2c1CCC2	334286655	HFXHYIXNEGFGLY-UHFFFAOYSA-N	275.377	2.541	0	50	CFAA	
Cc1oc2c(c1-c1nc([C@H]3CCOC3)no1)C(=O)CCC2	96153271	QDUJOKHPGGXRQM-VIFPVBQESA-N	288.303	2.661	0	50	CFAA	
O=C(c1cccc(-c2cn[nH]c2)c1)N1CCC(F)(F)CC1	97347542	NTIUKYINUIFGHA-UHFFFAOYSA-N	291.301	2.948	0	50	CFAA	
Cn1ccc2ccc(-c3nc([C@@H]4CCOC4)no3)cc21	96138816	OWXHBTCBIXJOGF-GFCCVEGCSA-N	269.304	2.732	0	50	CFAA	
O=C(NO[C@@H]1CCCCO1)[C@H]1C[C@@H]1C1CCCCC1	162751459	QYQZJRCSPCILRK-HZSPNIEDSA-N	267.369	2.777	0	50	CFAA	
Cc1ccc(C)c(CNc2cc([C@H]3C[C@@H](O)C3)ncn2)c1	244748683	OMIOGBXSDHNJPM-OTVXOJSOSA-N	283.375	2.944	0	50	CFAA	
Cc1cc(-c2ccccc2)nc(CN2CCC[C@H](N)CC2)n1	252487796	IBSCGOBDCDGGSL-INIZCTEOSA-N	296.418	2.765	0	50	CFAA	
COc1ccc2oc(CNC(=O)CSC(C)C)nc2c1	534656656	RFSCCARUGNLFNB-UHFFFAOYSA-N	294.376	2.594	0	50	CFAA	
C[C@H](NC1CCN(C(=O)C2CCC2)CC1)c1cccnc1	534632912	MGSMSOQWOALAKM-ZDUSSCGKSA-N	287.407	2.523	0	50	CFAA	
Cc1ncsc1CCC(=O)N1CCn2cccc2[C@H]1C	299189544	CUCZYCWLOXLKOB-GFCCVEGCSA-N	289.404	2.789	0	50	CFAA	
Cc1cccnc1C[C@@H](C)NC(=O)c1ncoc1C1CC1	299801218	WOTDZMLPAWJTQS-LLVKDONJSA-N	285.347	2.616	0	50	CFAA	
COCCNCc1cc2cc(C)ccc2nc1N1CCCC1	299766262	MMMCXOHMDYSWDE-UHFFFAOYSA-N	299.418	2.879	0	50	CFAA	
CN1CCCCC[C@@H]1C(=O)N1CCC2(CCCC2)C1	823778687	YIVLMYXWFGHEOY-CQSZACIVSA-N	264.413	2.654	0	50	CFAA	
Cc1ccc2c(=O)n(C[C@@H](C)Oc3cccnc3)cnc2c1	584891596	SRKGWXDWEYGBEM-CYBMUJFWSA-N	295.342	2.567	0	50	CFAA	
CC(C)Cc1noc(CN(C)C(=O)Cc2ccsc2)n1	584903078	PKFHDCPBPGMOOQ-UHFFFAOYSA-N	293.392	2.531	0	50	CFAA	
COc1ccc(/C=C/CN2CCC[C@@H](O)CC2)cc1	670474374	SQQHUDHQUMCAQI-TXTHVTMNSA-N	261.365	2.555	0	50	CFAA	
O=C(c1ccoc1)N1CCC(N[C@@H]2C[C@H]3CC[C@H]2C3)CC1	685939781	DERQOOXHQOTKLJ-HEHGZKQESA-N	288.391	2.662	0	50	CFAA	
CCOC(=O)C1(Cc2ccccc2Cl)CCNCC1	67771290	IOPUTNXTDDFLMP-UHFFFAOYSA-N	281.783	2.815	0	50	CFAA	
CC(C)[C@H]1N(c2nccn3cnnc23)CC12CCCC2	408519620	HQDNZQNIMKVZCT-GFCCVEGCSA-N	271.368	2.529	0	50	CFAA	
C[C@@H](C1CC1)n1cc(NC(=O)c2c[nH]nc2C2CC2)cn1	191049027	CZZCGQRFVXQJTP-VIFPVBQESA-N	285.351	2.707	0	50	CFAA	
CC(C)[C@@H](CCO)NC(=O)c1ccccc1-c1ccncc1	585129418	IWXLUFYKFNGPNW-QGZVFWFLSA-N	298.386	2.885	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)c1ccoc1)c1ccc(F)cc1F	776662727	WRVPGOQQAVZHPH-GFCCVEGCSA-N	295.241	2.504	0	50	CFAA	
CN1CCC(N2CCN(c3cccc(Cl)c3)CC2)CC1	3683492	YYQCCEWNNWORIB-UHFFFAOYSA-N	293.842	2.556	0	50	CFAA	
Cc1c(C(=O)N2CCCN(C)CC2)oc2ccccc12	6730765	WHECDOQOWGXNLR-UHFFFAOYSA-N	272.348	2.519	0	50	CFAA	
CCc1cc(O)ccc1-c1cc(N(CC)CC)nc(N)n1	1772710735	DSLUOGHZALBVMY-UHFFFAOYSA-N	286.379	2.840	0	50	CFAA	
COc1ccc(C(=O)c2cc(OC)cc(OC)c2)cc1	11631670	ZICXUWQPVOZNHU-UHFFFAOYSA-N	272.300	2.943	0	50	CFAA	in-vitro
CCc1c(C(=O)NC2CCN(CC)CC2)csc1C	16580405	SRZUBKJTUZXXTE-UHFFFAOYSA-N	280.437	2.833	0	50	CFAA	
Cn1ccc(-c2nccn2C2Cc3ccccc3C2)n1	1875250229	HLEBEISLDGCZGM-UHFFFAOYSA-N	264.332	2.624	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C	101482755	SWZUBTUESHPKPT-VIRABCJISA-N	285.343	2.765	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O	2583019	FAXPKABRZLISKX-HNNXBMFYSA-N	279.336	2.597	0	50	CFAA	in-vitro
C[C@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(C(=O)O)o1	237608999	OEYKLHFPJIVMBA-WCQYABFASA-N	299.326	2.996	0	50	CFAA	
COc1ccc(Cc2cc(C=O)c(O)cc2OC)c(O)c1	238754719	QNFMXBHDSYAIDS-UHFFFAOYSA-N	288.299	2.518	0	50	CFAA	biogenic
CC(C)[C@@H](C(=O)O)C(=O)Nc1ccc(F)cc1NC1CC1	911332059	INPUWUYHUHOGCW-CYBMUJFWSA-N	294.326	2.695	0	50	CFAA	
O=C(O)COc1cccc(Br)c1Cl	1857782928	DIXYRKVZFMQFSK-UHFFFAOYSA-N	265.490	2.566	0	50	CFAA	
O=S(=O)(c1ccccc1)C1CC(NC2CCCC2)C1	864087073	OSUWCGUPHAPDIT-UHFFFAOYSA-N	279.405	2.524	0	50	CFAA	
CCc1ccc(F)cc1C(=O)NC[C@@H]1CC2(CC2)CO1	1875297223	HJUSWIGTFOUPFB-ZDUSSCGKSA-N	277.339	2.687	0	50	CFAA	
CN(c1cc(C(=O)N2CCCC2)ccn1)C1CCCC1	1875264624	RWXVLCFJZNUKSE-UHFFFAOYSA-N	273.380	2.696	0	50	CFAA	
O=C(N[C@@H]1CSc2ccccc21)[C@@H]1CC(C2CC2)=NO1	1875293050	AQBAFJDAACLDNV-OLZOCXBDSA-N	288.372	2.505	0	50	CFAA	
CN(Cc1ccc[nH]1)C(=O)[C@@H](O)C1CCCCCCC1	1775987934	MWTXRSDZGHJRLB-HNNXBMFYSA-N	278.396	2.695	0	50	CFAA	
O=C(O)CC[C@H]1CCCN(C(=O)CC2CCSCC2)C1	161838276	RYQSAUZZQDTQFA-CYBMUJFWSA-N	299.436	2.623	0	50	CFAA	
Cc1nnc(CN(C)Cc2sccc2C)s1	358622112	BKEPXXXMHMAGSA-UHFFFAOYSA-N	253.396	2.848	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C(C)(C)C)cc1	28956	SYQVEAVBEQYAIE-CQSZACIVSA-N	288.391	2.971	0	50	CFAA	
O=c1cc(O)c2sc(Nc3ccccc3F)nc2[nH]1	4623170	AAWHRZMZOOIQAI-UHFFFAOYSA-N	277.280	2.573	0	50	CFAA	
O=C1CS[C@H](c2ccccc2)N1C[C@H](O)c1ccccc1	186812	DXPPNENPUZKTGC-DOTOQJQBSA-N	299.395	2.994	0	50	CFAA	
COc1cc(NS(=O)(=O)c2cccs2)cc(OC)c1	249405	KMDLHGFKDVAPRB-UHFFFAOYSA-N	299.373	2.566	0	50	CFAA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1	270063	YBYYJJDHCDTTBX-MRVPVSSYSA-N	279.814	2.822	0	50	CFAA	
COc1ccc(C2(CNC(C)=O)CCCC2)cc1OC	290086	YWQZKPVWHUNBKW-UHFFFAOYSA-N	277.364	2.652	0	50	CFAA	
Cc1cccc(N2C(=O)c3ccc(Cl)cc3C2=O)n1	290324	OCYISWAIPIHQEQ-UHFFFAOYSA-N	272.691	2.844	0	50	CFAA	
COc1ccccc1C(=O)Nc1nnc(SC)s1	364087	URLYUQMQMQOEGR-UHFFFAOYSA-N	281.362	2.521	0	50	CFAA	
Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)no1	614612	ZCRWIHADXROKHA-UHFFFAOYSA-N	269.260	2.890	0	50	CFAA	aggregator
CCC(CC)[C@H](CC(=O)O)NC(=O)OC(C)(C)C	2555505	XECWTCWVMZJZRC-JTQLQIEISA-N	259.346	2.791	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccccc1Cl	2852891	WRXZUOIVCJWKMH-ZYHUDNBSSA-N	294.782	2.973	0	50	CFAA	
Cc1cnc(NC(=O)COc2ccc3c(c2)CCC3)s1	3560843	KUBIMESJEMVBTH-UHFFFAOYSA-N	288.372	2.958	0	50	CFAA	
COC(=O)c1ccc(CN2C[C@@H](C)C[C@@H](C)C2)cc1	4985797	NGVRRFNTLUICMV-BETUJISGSA-N	261.365	2.951	0	50	CFAA	
COc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1	6699595	PCCWJZCEBKDWNV-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CCn1cc(C2CCN(c3cncc(Cl)n3)CC2)cn1	225540299	GCUYHENCDJVHHA-UHFFFAOYSA-N	291.786	2.730	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1	9253079	KLGROFDIYSIEHE-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
CC(C)CCNC(=O)c1ccc(CN2CCCC2=O)cc1	20460845	UGQLRFKYUVCZKX-UHFFFAOYSA-N	288.391	2.585	0	50	CFAA	
CCn1ccc2ccc(NC(=O)N3CCOCC3)cc21	112681650	OQWDXLWEAYXGML-UHFFFAOYSA-N	273.336	2.525	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1	100201204	FHFDNSMSVKYGND-SDADXPQNSA-N	295.338	2.591	0	50	CFAA	
CCc1cc(C(=O)Nc2ccc(F)cc2F)no1	20191978	LXDHANHNZBZLKL-UHFFFAOYSA-N	252.220	2.768	0	50	CFAA	
COc1cc(SC(C)C)c(OC)cc1CCN	27302895	HDYZSVKZKDPLDT-UHFFFAOYSA-N	255.383	2.706	0	50	CFAA	in-vitro
O=C(Nc1cccnc1-c1cccc(O)c1)C1CC1	65374887	ODUKUAGVDVQNSG-UHFFFAOYSA-N	254.289	2.803	0	50	CFAA	
CCCn1ncc(C(=O)N(C)[C@H](C)c2nccs2)c1C	65369952	CGDCSSMMWFLUJI-LLVKDONJSA-N	292.408	2.891	0	50	CFAA	
O=C(C[C@H]1NC(=O)c2ccccc21)NCCC1=CCCCC1	65371561	LXLSPAOIPPMANC-MRXNPFEDSA-N	298.386	2.868	0	50	CFAA	
Cc1cc(C)n(-c2ccc3cccc(-n4cnnc4)c3n2)n1	65429690	SZKNXYOYSNATJK-UHFFFAOYSA-N	290.330	2.618	0	50	CFAA	
CNC(=O)c1ccc2c(c1)nc(C)n2Cc1ccsc1	351548656	SHHNTSSGEUJHDP-UHFFFAOYSA-N	285.372	2.814	0	50	CFAA	
Clc1ccc([C@@H]2NCCc3nc[nH]c32)cc1Cl	66088635	YZWNTWQKLLVVTE-NSHDSACASA-N	268.147	2.952	0	50	CFAA	
CC(C)Oc1cccc(F)c1-c1cc(C(N)=O)ccn1	67604056	ZGSNUYOOJBBKLC-UHFFFAOYSA-N	274.295	2.774	0	50	CFAA	
O=C1CC[C@@]2(CCCO2)CCN1Cc1cccc(Cl)n1	71575285	SBJBQTQXCYLUQB-HNNXBMFYSA-N	294.782	2.797	0	50	CFAA	
Cc1ccsc1C(=O)Nc1cccc2nccn12	357442827	VITABURPOGCLDX-UHFFFAOYSA-N	257.318	2.957	0	50	CFAA	
CCc1nc(-c2c(CC)c(CC)n[nH]c2=O)sc1C	130407277	MBRQXLJZVVAVDS-UHFFFAOYSA-N	277.393	2.889	0	50	CFAA	
CCCCc1nc(CN2CCc3[nH]cnc3[C@@H]2C2CC2)c[nH]1	72154556	RDZVWMLXJVYGGA-KRWDZBQOSA-N	299.422	2.985	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCCC[C@@H]3[C@@H](C)N)c2n1	262786132	ZXNAUERQQWPGOJ-CZUORRHYSA-N	297.402	2.885	0	50	CFAA	
Cn1ccc2c(-c3ccc(C(=O)NC4CC4)o3)ccnc21	72424267	BSYMENSGXDBIBU-UHFFFAOYSA-N	281.315	2.726	0	50	CFAA	
CCCc1cc(=O)[nH]c(-c2ccccc2CN2CCCC2)n1	48087862	TVUFKRWVBJFSJZ-UHFFFAOYSA-N	297.402	2.985	0	50	CFAA	
CO[C@@H](CNc1cc(C)nc2ccnn12)c1cccs1	72418493	VIIAQNKHFZLDAA-NSHDSACASA-N	288.376	2.899	0	50	CFAA	
CC(=O)c1c(-c2cnc3ccccc3c2)cnn1C	426428305	UBQTZYJBSMZWPV-UHFFFAOYSA-N	251.289	2.838	0	50	CFAA	
C[C@@H](NC(=O)CCc1csc(N)n1)C1=CCCCC1	97681659	RHEDQGXGZHNIQQ-SNVBAGLBSA-N	279.409	2.663	0	50	CFAA	
Cc1nc(CCNc2nnc(C3CCC3)o2)nc2c1CCC2	95373098	QUPVJNRLUGSOLY-UHFFFAOYSA-N	299.378	2.579	0	50	CFAA	
c1ccc(-c2nc([C@@H]3CCOC3)no2)c(-c2ncc[nH]2)c1	96136207	ZYDFDBYCUSBSSS-SNVBAGLBSA-N	282.303	2.631	0	50	CFAA	
Cc1n[nH]c(CN2CCC[C@](C)(c3ccccc3)C2)n1	91494255	FDJHSRDTGIEXHF-INIZCTEOSA-N	270.380	2.667	0	50	CFAA	
CNC(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1	179824323	QNUJUXRDXZKNBC-WYMLVPIESA-N	272.392	2.548	0	50	CFAA	
C[C@H]1C[C@H](Nc2ncnc3ccccc23)C[C@@H](C)O1	535051014	PTJJWMJCRYTACE-ZSBIGDGJSA-N	257.337	2.998	0	50	CFAA	
Clc1ccc(-c2nc([C@H]3CCOC3)no2)cc1	96140887	YVZKHBIRIMPMKE-VIFPVBQESA-N	250.685	2.894	0	50	CFAA	
Cn1ccnc1[C@@H]1N(C(=O)CC2CCCC2)CC1(C)C	295324161	AADHXUYHSFBKDN-AWEZNQCLSA-N	275.396	2.910	0	50	CFAA	
COCCc1nc([C@@H]2CC=CCC2)n(CC(F)(F)F)n1	824462349	KKOGPVCVLNKEGT-SNVBAGLBSA-N	289.301	2.853	0	50	CFAA	
CC[C@@H](O)Cn1nc(-c2ccco2)nc1C1CCC1	670445488	KDAWCITXSLPELM-LLVKDONJSA-N	261.325	2.577	0	50	CFAA	
CCOc1ccccc1OCCN1C[C@H](C)O[C@H](C)C1	16193192	LOLAJLMRGHPMMS-OKILXGFUSA-N	279.380	2.573	0	50	CFAA	
Cc1nc(C)c(C)c(NCCc2cn3ccsc3n2)n1	952873428	JWZSRJHCLMXXQP-UHFFFAOYSA-N	287.392	2.766	0	50	CFAA	
COC(=O)c1cc(-c2cc(Cl)ccc2OC)n[nH]1	83188991	URRMFCWJDQLYED-UHFFFAOYSA-N	266.684	2.525	0	50	CFAA	in-vitro
COc1cccc([C@@H](C)NCc2ccc3[nH]c(=O)[nH]c3c2)c1	170076538	HOTMHMVGHHJXIY-LLVKDONJSA-N	297.358	2.716	0	50	CFAA	
O=C(NCCC1CC1)c1ccc(-c2cncnc2)cc1F	186642956	DCVOIPSIXMDIKK-UHFFFAOYSA-N	285.322	2.813	0	50	CFAA	
Clc1cccc(O[C@H]2CCN(Cc3ncccn3)C2)c1	192132137	ZODNFOIOYBEGBT-AWEZNQCLSA-N	289.766	2.783	0	50	CFAA	
C[C@H](NCc1noc(C2CC2)n1)[C@H]1Oc2ccccc2[C@@H]1C	680426920	LEXPCSDVJSILLF-MMPTUQATSA-N	299.374	2.990	0	50	CFAA	
CC1(C)CCc2ncn(CC(=O)c3ccccc3)c(=O)c2C1	647130669	YODLNRLOVRFHKK-UHFFFAOYSA-N	296.370	2.641	0	50	CFAA	
CCOC(=O)N1CCN(C2CCC(CC)CC2)CC1	214642	SRFQPWQIHBFVBU-UHFFFAOYSA-N	268.401	2.729	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2ccc(C(=O)O)nn2)cc1	1506413222	ISDREZWRWAKDSA-SNVBAGLBSA-N	272.304	2.939	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)/C=C/c2ccco2)cc1	310129	IYLKXKSWWROGQD-MDZDMXLPSA-N	284.315	2.914	0	50	CFAA	
Cc1nccc(N[C@@H](CN2CCCC2)C(C)(C)C)n1	1529139239	MVVBZRHWHJHKNL-ZDUSSCGKSA-N	262.401	2.707	0	50	CFAA	
CC(C)(C)OC(=O)c1ccc(Br)cn1	12471660	GBAJDPJECJPPSP-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	in-vitro
CC(C)c1cc(N2C[C@@H](C)OC3(CCC3)C2)ncn1	571674716	YUQYPIRGZWSSHA-GFCCVEGCSA-N	261.369	2.748	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1	4662557	UCXAITHANWQUDR-MNOVXSKESA-N	277.295	2.740	0	50	CFAA	
C[C@H]1CCN(Cc2ccccc2F)[C@@H](C(=O)O)C1	229303285	OEQPANWKLFZADY-GXFFZTMASA-N	251.301	2.511	0	50	CFAA	
C[C@@H](NC(=O)NCc1cc(C(F)(F)F)on1)C1CCC1	864094048	BMSQORPLGLSLHE-SSDOTTSWSA-N	291.273	2.681	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)c1cc(O)nc3cc(F)ccc13)C2	1772804199	JFHPQMSDDWUMJD-JDNHERCYSA-N	286.306	2.562	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)Cc2nc3ccccc3o2)cc1	5682983	CCSNKOMWWQPLLO-UHFFFAOYSA-N	294.310	2.887	0	50	CFAA	
OCCOc1ccc(CNC2CCCCCC2)cc1	13731072	FJFZSINPCAWDIT-UHFFFAOYSA-N	263.381	2.870	0	50	CFAA	
Fc1ccc(-n2c(S)nnc2-c2cccnc2)cc1	17744412	JWYMLIAPRDNZOO-UHFFFAOYSA-N	272.308	2.757	0	50	CFAA	
C[C@H]1CN(CCC(=O)Nc2ccc(Cl)cc2)C[C@H](C)O1	19853738	VDYXTVZTXYQWHW-RYUDHWBXSA-N	296.798	2.778	0	50	CFAA	
O=C1CC[C@@H](C(=O)Nc2ccc(Nc3ccccc3)cc2)N1	6658322	GLIIWCMCYDEOEX-HNNXBMFYSA-N	295.342	2.647	0	50	CFAA	in-vitro
Cc1cc(NC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)cn2ccnc12	333378824	KEGMQXOVRGZZGE-ZSBIGDGJSA-N	270.336	2.563	0	50	CFAA	
CC[C@@H]1CN(c2cc(C(C)C)nc(C)n2)CC[C@]1(C)O	247938004	FGQCZWVHMBLSOW-CJNGLKHVSA-N	277.412	2.896	0	50	CFAA	
O=C(CC[C@H]1CCCO1)N1CCO[C@@H](c2cccs2)C1	161514427	WPLFBVFNWGVKQX-CHWSQXEVSA-N	295.404	2.607	0	50	CFAA	
CN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccc(Cl)cc12	234313645	RGJHFQAAYZYMBG-JOYOIKCWSA-N	252.701	2.535	0	50	CFAA	
CSc1ccc(CN2CCN(C(C)C)CC2)cc1	19359607	SNBMSJOGJXNNHJ-UHFFFAOYSA-N	264.438	2.935	0	50	CFAA	
CCc1ccc(CN(C)C(=O)Cn2cnc(CC)c2)cc1	952884145	UAKDQGHDKFLWMQ-UHFFFAOYSA-N	285.391	2.667	0	50	CFAA	
COC12CCC(C(=O)N[C@@H]3CSC[C@H]3C)(CC1)CC2	1875271699	IOQXJBBNSRKYRI-HGWMRPEMSA-N	283.437	2.594	0	50	CFAA	
CC(C)O[C@@H]1CCCN(C(=O)c2ccc(O)c(F)c2F)C1	1875285673	VSHZYCJFOBFMSO-SNVBAGLBSA-N	299.317	2.700	0	50	CFAA	
Cn1cnc2ccc(OC[C@@H]3C[N@]3Cc3ccccc3)cc21	1875379238	OMPJWFWXOYWJSP-BTYIYWSLSA-N	293.370	2.837	0	50	CFAA	
CC(C)c1c[nH]nc1CNC(=O)N1C[C@@H](C)C[C@@H](C)C1	1875301366	GUKKDXBWSAFIKS-TXEJJXNPSA-N	278.400	2.721	0	50	CFAA	
COC(=O)c1sc(N)nc1-c1ccccc1Cl	38537062	WWYGARGOAHUXKJ-UHFFFAOYSA-N	268.725	2.832	0	50	CFAA	in-vitro
COc1ccc(-c2[nH]ncc2Br)cc1	40456599	ZIFDJJKFCUVOJH-UHFFFAOYSA-N	253.099	2.848	0	50	CFAA	in-vitro
Cc1c[nH]nc1CN1CCO[C@@H](c2ccccc2Cl)C1	290357193	GHKNHHNHRHBYKR-OAHLLOKOSA-N	291.782	2.945	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)C1CCC(F)(F)CC1	334596390	HESBMOZIEVMRBO-MWLCHTKSSA-N	289.322	2.524	0	50	CFAA	
COc1ccc(-c2nncc(C)c2C)c(OC)c1OC	2100542689	DZZNJYABLGJHBU-UHFFFAOYSA-N	274.320	2.786	0	50	CFAA	
COc1ccc(CN(C)C2=NC[C@@H](c3ccccc3)N2)cc1	2325864742	YRZNBOKUAJGDQN-KRWDZBQOSA-N	295.386	2.828	0	50	CFAA	
Cc1cc(O[C@@H](C)C(=O)N2CCOCC2)cc(C)c1Cl	150794	HMDBIIYNADPYSJ-LBPRGKRZSA-N	297.782	2.583	0	50	CFAA	
COc1cccc(-c2nc(-c3ccccn3)no2)c1	289925	UTVLFQJTGRGDDM-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	528947	RONAQXGMJDYSJD-UHFFFAOYSA-N	254.264	2.833	0	50	CFAA	aggregator
CCOC(=O)[C@H](Cc1ccc(Cl)cc1)C(C)=O	2506751	HQZNZKQSSZWNEB-GFCCVEGCSA-N	254.713	2.651	0	50	CFAA	
COCCNC(=S)Nc1ccc(Cl)cc1Cl	2919117	KLIUSGZJLCDKML-UHFFFAOYSA-N	279.192	2.926	0	50	CFAA	
N[C@@H](CCCCCCCC(=O)O)CCCCC(=O)O	4956318	XPWJWCMCGYNVCH-LBPRGKRZSA-N	273.373	2.774	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2	103408820	KQRIYJDHAKEADO-OBJOEFQTSA-N	299.823	2.948	0	50	CFAA	
CCn1nc(C)c(NC(=O)c2ccc(OC)cc2)c1C	2767345	QMUDFFLPHIGXOU-UHFFFAOYSA-N	273.336	2.781	0	50	CFAA	
O=C(NCc1ccco1)N1CCc2ccccc2C1	9874386	XGQRUVWSGLKDDJ-UHFFFAOYSA-N	256.305	2.548	0	50	CFAA	
CCC(=O)N[C@H](N1CCCCC1)C(Cl)(Cl)Cl	25627063	GWAXLUOWVFPBGB-SECBINFHSA-N	287.618	2.695	0	50	CFAA	
O=C1O[C@H](c2ccccc2)[C@H](C(=O)O)c2ccccc21	170319	JBFZOPKAXVDCAT-ZIAGYGMSSA-N	268.268	2.767	0	50	CFAA	biogenic
Cc1cc(C)n(-c2ccc(Br)cn2)n1	38537443	KQPQXODEGMMZQU-UHFFFAOYSA-N	252.115	2.647	0	50	CFAA	in-vitro
COC(=O)C1CCN(C(=O)CCC2CCCCC2)CC1	213806	KUFCVMMMMHPCJH-UHFFFAOYSA-N	281.396	2.759	0	50	CFAA	
COc1ccc(CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)cn1	281351829	UFACFVJITDCZEX-OAGGEKHMSA-N	290.407	2.606	0	50	CFAA	
Cc1nnc2sc(-c3cc(-c4ccccc4)on3)nn12	36559219	QPDDJAVRJBEIRX-UHFFFAOYSA-N	283.316	2.816	0	50	CFAA	
O=C(CCCN1CCCC1)NC1(c2ccccc2)CC1	73269560	GYNORXCXLCBLQH-UHFFFAOYSA-N	272.392	2.668	0	50	CFAA	
C[C@H](c1ccon1)N(C)C(=O)c1cn(C)c2ccccc12	215642918	QSJSCELVUKOOSU-LLVKDONJSA-N	283.331	3.000	0	50	CFAA	
Cc1cc2[nH]cc(C(=O)O)c(=O)c2c(C)c1Br	232048322	PHTCFWXOPIKZQO-UHFFFAOYSA-N	296.120	2.606	0	50	CFAA	
COc1ccc(N2CC(=O)Nc3ccccc32)cc1	259146367	BKWOOBCRXVLTNY-UHFFFAOYSA-N	254.289	2.785	0	50	CFAA	
COc1cc(CN2CC[C@@H](N)C2)c(Cl)cc1OC(C)C	215346051	CWNOCFPAYQBANA-GFCCVEGCSA-N	298.814	2.669	0	50	CFAA	
Cc1cc(Oc2nccn(C)c2=O)ccc1Br	125563775	GHKWTLYREAKBSG-UHFFFAOYSA-N	295.136	2.644	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](N(C)C)CC2)sc1C	72154548	SRXKCWXQYFBXDB-ZDUSSCGKSA-N	280.437	2.921	0	50	CFAA	
Cc1cc(C)nc(NC(=O)Cc2sc(S)nc2C)c1	126500478	RQPLSVWCMWOKJZ-UHFFFAOYSA-N	293.417	2.933	0	50	CFAA	
C[C@@](CO)(NC(=O)CCc1ccoc1)C1CCCCC1	157817620	FQOWOCSWBORUHX-INIZCTEOSA-N	279.380	2.660	0	50	CFAA	
O=C(NCc1ccc2sccc2c1)[C@@H]1[C@@H]2CCCO[C@H]21	378001703	BMCCBAHTRYWKDA-NWANDNLSSA-N	287.384	2.943	0	50	CFAA	
Cc1ncc(NC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2CC3)cn1	333875584	SUMKUFHVFWHRQN-AVGNSLFASA-N	272.352	2.509	0	50	CFAA	
C[C@]1(O)CCN(Cc2csc(-c3ccccc3F)n2)C1	178001303	QIONDVCNKSRMQT-HNNXBMFYSA-N	292.379	2.906	0	50	CFAA	
COC(=O)[C@@H]1CC23CCCCC2(CCCC3)C1=O	45028065	VWGNRVURHRINMH-VCANKDNSSA-N	250.338	2.869	0	50	CFAA	
Cc1ccc2ccccc2c1C[S@](=O)[C@@H](C)C(=O)O	612429331	DNZBBMZQTCPZPW-WLRWDXFRSA-N	276.357	2.870	0	50	CFAA	
COc1ccc(CCN)cc1-c1ccc2c(c1)OCCO2	42496554	RPAQBLDCRHHPOY-UHFFFAOYSA-N	285.343	2.635	0	50	CFAA	
Cc1cc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2[nH]1	221633449	ZJHOUGKOXHXQKB-UHFFFAOYSA-N	271.345	2.744	0	50	CFAA	
Cn1cc(Cl)cc1C(=O)N[C@H]1COC2(CCCCC2)C1	426373630	OHVJGQYAVCNHPW-GFCCVEGCSA-N	296.798	2.900	0	50	CFAA	
O=C(c1cc(C2CC2)[nH]n1)N1CC[C@@H]1c1cccs1	198098918	PTKCGUDPLDYSGG-GFCCVEGCSA-N	273.361	2.936	0	50	CFAA	
Cc1noc2ncnc(NCCCn3nccc3C3CC3)c12	95363762	MYSGAYWRFAFOFJ-UHFFFAOYSA-N	298.350	2.502	0	50	CFAA	
CCN(CC(=O)O)C(=O)c1sc(C2CCCC2)nc1C	236992776	CSYSOVULKYYILR-UHFFFAOYSA-N	296.392	2.656	0	50	CFAA	
Cc1cc(F)cc(NC(=O)NCC2CCOCC2)c1	96141684	CJINTKZXCDRKRZ-UHFFFAOYSA-N	266.316	2.682	0	50	CFAA	
COc1ccccc1-c1cccc(CCC(N)=O)c1	91792861	CIRFQBMIKCUDLD-UHFFFAOYSA-N	255.317	2.780	0	50	CFAA	
CCC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1	110592392	PVGJRKBWXJXCHA-APIJFGDWSA-N	265.397	2.983	0	50	CFAA	
CC(C)[C@@H](NC(=O)N1CCCCCC1)c1nccn1C	534649270	MBIMBSJOJNAJRX-CYBMUJFWSA-N	278.400	2.703	0	50	CFAA	
Cc1ccc(CC2(NC(=O)C[C@@H]3CCOC3)CC2)cc1	534580331	VEMBOBZJCHWTQJ-HNNXBMFYSA-N	273.376	2.613	0	50	CFAA	
CC(=O)N1CCC[C@@H](Nc2nccc3ccccc23)C1	584903990	CCMWADPNAUWWLR-CQSZACIVSA-N	269.348	2.658	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1N=S(C)(C)=O	1332495475	MFHBSOINIIYTCW-ZJUUUORDSA-N	266.366	2.640	0	50	CFAA	
Cc1ncc(CNC[C@H]2CCN(c3ccccc3C)C2)cn1	952861370	DRKZOQIFTJIMEP-MRXNPFEDSA-N	296.418	2.710	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)N[C@@H](C)c1ccc(F)cc1	952973953	MXGKJYWLCQZUGQ-VIFPVBQESA-N	290.342	2.726	0	50	CFAA	
Cc1cc(-c2nc(-c3ccnc(OC4CCC4)c3)no2)n[nH]1	273755876	CVAVYCJPUJAIPB-UHFFFAOYSA-N	297.318	2.761	0	50	CFAA	
COc1ccc(CN2CCCC[C@H]2c2cn[nH]c2)nc1	271971811	MVKDHEFROHQXRO-HNNXBMFYSA-N	272.352	2.541	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1C(=O)NCc1ccc(C)c(OC)c1	277166962	FINRXPSLCMXXEZ-LSDHHAIUSA-N	291.391	2.825	0	50	CFAA	
COCc1ccc(C(=O)O[C@]2(C)CCSC2)cc1	170596456	UEIUQKAJTAMWJC-CQSZACIVSA-N	266.362	2.885	0	50	CFAA	
CCc1ncnc(-c2ccc(OC)c(OC)c2)c1F	1239613119	DFAJDUDGWPWPJI-UHFFFAOYSA-N	262.284	2.862	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)N[C@H](C)c2ncccn2)C1(C)C	1615585728	CJMVFAPJFLUUIR-UPJWGTAASA-N	273.380	2.892	0	50	CFAA	
COC1(OC)CC(CN[C@@H]2CCc3cccc(C)c32)C1	1615552212	SEDNQWPYGDTKFF-OAHLLOKOSA-N	275.392	2.971	0	50	CFAA	
CC(C)(NC(=O)c1ccc(Cl)cc1)[C@@H](O)C(F)(F)F	1615546622	ANGHJZPROUKBRB-SNVBAGLBSA-N	295.688	2.772	0	50	CFAA	
O=C(CN1CCCCCC1)N[C@H]1C[C@@H]1c1ccccc1	1615746590	LNXOKIDTYCIGPE-CVEARBPZSA-N	272.392	2.535	0	50	CFAA	
Cc1cc(NCCc2ccc(C(F)(F)F)cn2)ncn1	1616017977	SZWVTHSFPYYTFD-UHFFFAOYSA-N	282.269	2.853	0	50	CFAA	
COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C)c(C)c1	303381	VHLCVOVYWZAIIY-CQSZACIVSA-N	277.364	2.621	0	50	CFAA	
CCCCOC(=O)Nc1ccc(C(=O)OC)cc1	1908397	JBRQTDMOXUBFID-UHFFFAOYSA-N	251.282	2.822	0	50	CFAA	
CC(C)CNC(=O)c1ccccc1Br	101491	UNFJEINMGBRHJZ-UHFFFAOYSA-N	256.143	2.835	0	50	CFAA	in-vitro
CN(C)CC(=O)Nc1ccc(Br)cc1Cl	13322973	WCLDOABWKOMSPD-UHFFFAOYSA-N	291.576	2.603	0	50	CFAA	
CC(C)(C)[C@@H]1CCc2c(sc3nn[nH]c(=O)c23)C1	13479793	JEDYJFGZTNVFQL-SSDOTTSWSA-N	263.366	2.531	0	50	CFAA	
COC(=O)c1cc(N)cc2c1Oc1ccccc1O2	14988385	JYXGJXNRGDCMIV-UHFFFAOYSA-N	257.245	2.953	0	50	CFAA	
O=c1c2ccccc2ncn1CCCOc1ccccc1	16381737	UUCOFCKSAYWMKC-UHFFFAOYSA-N	280.327	2.866	0	50	CFAA	
Cc1ccc2c(O)c(CN3CCN(C)CC3)c(C)nc2c1C	19792155	HIAWBJIQMWDYJL-UHFFFAOYSA-N	299.418	2.613	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)[C@H]1CC=CC[C@H]1C(=O)O	4197668	VIOGDFJFJUBWAY-VHSXEESVSA-N	281.258	2.570	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1	238074517	OUOOKASSOMMUTF-FRRDWIJNSA-N	293.750	2.519	0	50	CFAA	
Cc1ccc(-n2nnc(C(=O)NC(C)C)c2C(C)C)cc1	16652311	XPBKTCKBDMETEX-UHFFFAOYSA-N	286.379	2.837	0	50	CFAA	
Cc1cn2c(-c3cccc(CC(=O)O)c3)cccc2n1	1242263288	ATQWKBPYHDHERZ-UHFFFAOYSA-N	266.300	2.937	0	50	CFAA	
CS[C@H](C)CCC(=O)N[C@@H]1CCC[C@H]1SC	1875256253	TUSDFNIPNYKRKN-GMTAPVOTSA-N	261.456	2.918	0	50	CFAA	
C[C@H](N[C@H](C)C[C@@H]1CCCCN1C)c1cccnc1	1875275034	QPBFWQBXWLRSSM-YCPHGPKFSA-N	261.413	2.995	0	50	CFAA	
O=C(c1cc2cccn2cn1)N1C[C@@H]2CCCCC[C@H]21	1875271614	PEGAYEKGWFGGIC-SWLSCSKDSA-N	269.348	2.739	0	50	CFAA	
CC(C)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)NC1CC1	1875335362	FHKYBHYZCZNPQW-IRXDYDNUSA-N	286.419	2.669	0	50	CFAA	
CC(C)(C)OC(=O)NC12C[C@H]3C[C@@H](CC(CN)(C3)C1)C2	1775956092	PRUWOIKIHUVGIV-RBAVJSINSA-N	280.412	2.809	0	50	CFAA	
COc1ccccc1CN(C)C(=O)c1ccccc1	30751388	XHXDZWMPIZGCSA-UHFFFAOYSA-N	255.317	2.967	0	50	CFAA	
Cc1nc(-c2ccnn2C(C)C)n(-c2ccncc2C)n1	2100556147	FCKARAOTSVYWTH-UHFFFAOYSA-N	282.351	2.724	0	50	CFAA	
NC(=O)CCn1c(Cc2ccccc2)nc2ccccc21	236389	KCKFQCZITFIMPK-UHFFFAOYSA-N	279.343	2.503	0	50	CFAA	
O=C(NC[C@@H]1CC2(CC2)CO1)[C@H]1CC=Cc2ccccc21	2325782268	IWTVPWAFQWBYMY-HOCLYGCPSA-N	283.371	2.872	0	50	CFAA	
O=C(Nc1ncc(C2CC2)o1)[C@@H]1[C@H]2CC(F)(F)C[C@H]21	2325800203	WQDPBRJHSTXCAE-MBTKJCJQSA-N	268.263	2.782	0	50	CFAA	
Cc1ccc(C)c(NC(=O)C[C@H](C)[C@@H]2COCCO2)c1	35490	VTVQOWSQQAHSPI-ZFWWWQNUSA-N	277.364	2.684	0	50	CFAA	
O=C(Nc1ccc2snnc2c1)N1CCCCC1	95011	KYMIBGNTTWFTOI-UHFFFAOYSA-N	262.338	2.709	0	50	CFAA	
CCC1=NN(C(=O)c2cccnc2)[C@@](O)(c2ccccc2)C1	329610	CZZGWFHYOLUEIU-KRWDZBQOSA-N	295.342	2.539	0	50	CFAA	
CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1	524915	LJHDSDRRMXVUAB-JTQLQIEISA-N	274.349	2.515	0	50	CFAA	
O=C(NCCC1=CCCCC1)[C@@H]1COc2ccccc2O1	784234	VEMNPLXEYMOXCF-INIZCTEOSA-N	287.359	2.833	0	50	CFAA	
Clc1ccc(COn2nnc3ccccc32)cc1	984136	QLDBNAMDXLRKEP-UHFFFAOYSA-N	259.696	2.714	0	50	CFAA	
COc1cccc(OCc2ccc(C(=O)O)cc2)c1	1012068	RYMOCGGTEZWXCW-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	
Nc1nc(Nc2cccc(Cl)c2)nc(C(F)(F)F)n1	1510455	ODNXECRDOAZGAA-UHFFFAOYSA-N	289.648	2.870	0	50	CFAA	
c1csc([C@H]2CCCCN2Cc2ccn3ncnc3c2)n1	2356149947	YYXFSTPEBOROBW-CYBMUJFWSA-N	299.403	2.913	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1)c1ccc2c(c1)OCCO2	2762730	PVKLGDPJINUZTP-GFCCVEGCSA-N	283.327	2.949	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1	4740578	VMDLPKHAJZRORZ-GFCCVEGCSA-N	274.364	2.907	0	50	CFAA	
CCn1ccc(CN[C@@H]2CCCc3ccc(O)cc32)n1	414212078	RATTXNQPZAVBPD-MRXNPFEDSA-N	271.364	2.776	0	50	CFAA	
Cc1ccccc1OCCNC(=O)c1cccc(F)c1	55954500	WMJQOHKDDALAMO-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
O=C(c1ncc[nH]1)N(Cc1ccccc1)Cc1nccs1	55360609	AILQKAUKAJHSMV-UHFFFAOYSA-N	298.371	2.709	0	50	CFAA	
CC(C)Oc1ccc(Cl)cc1C(=O)N1CCN(C)CC1	25557596	GMQZKROYSGVSQC-UHFFFAOYSA-N	296.798	2.515	0	50	CFAA	
Fc1ccc(OCCCN2CCCN3CCC[C@H]3C2)cc1	247503422	GFLQFFCNZFWXBM-INIZCTEOSA-N	292.398	2.765	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cccc(F)c1F	248160960	XLXLCEMQXVMLKW-ZIAGYGMSSA-N	294.345	2.664	0	50	CFAA	
COCC(C)(C)CNc1ncc(C(=O)O)cc1Cl	310932158	JAFYSRUMYCZBDE-UHFFFAOYSA-N	272.732	2.518	0	50	CFAA	
O=C(Cc1ccsc1)N1CCC[C@@H](CN2CCCC2)C1	20858569	IYLUHQGKNZKGGN-HNNXBMFYSA-N	292.448	2.625	0	50	CFAA	
CCC[C@H]1COCCN1CCC(=O)NC1CCCCCC1	65372821	SOJYTCBQLLTLDW-INIZCTEOSA-N	296.455	2.716	0	50	CFAA	
CC[C@H](C)c1ccccc1OCCCNCCN	20118670	GGBSNMSACQWJFC-ZDUSSCGKSA-N	250.386	2.517	0	50	CFAA	
CCN1CCC(N2CCC([C@H](O)CC(C)C)CC2)CC1	65467104	CYRYDLVNSWFQIX-QGZVFWFLSA-N	282.472	2.590	0	50	CFAA	
COC[C@@H](C)C(=O)Nc1ncc(C(C)(C)C)s1	330915662	KDMPOUYZIAVSDD-MRVPVSSYSA-N	256.371	2.662	0	50	CFAA	
O=C(c1ccoc1)N1CCCN(c2ccc(F)cc2)CC1	77516134	QBGOQWMJSOYRGB-UHFFFAOYSA-N	288.322	2.771	0	50	CFAA	
Cc1nc(C(=O)N[C@@H]2c3ccc(F)cc3O[C@@H]2C)c(C)o1	336528322	XADAQMKPMORFTR-UHLUBPPHSA-N	290.294	2.683	0	50	CFAA	
CON(C)C(=O)c1cccc(OCc2ccccc2)c1	70730005	CFCHGJIJMJDHLL-UHFFFAOYSA-N	271.316	2.899	0	50	CFAA	
CC(C)Cc1noc([C@H](C)c2n[nH]c(=O)c3ccccc23)n1	32541260	VHTXWJPLJOXEHX-SNVBAGLBSA-N	298.346	2.656	0	50	CFAA	
CCOC(=O)/C=C(\Sc1ccccc1)C(=O)OCC	71771067	ZHUWJCFGMGYKPV-BENRWUELSA-N	280.345	2.789	0	50	CFAA	
C=CC(=O)NCc1ccc(C(=O)N2C[C@H]3CCCC[C@H]32)cc1	368631153	GPNRTMKSGIACSK-HZPDHXFCSA-N	298.386	2.503	0	50	CFAA	
Cc1ccccc1CC(=O)N(C)Cc1ccc(C(=O)O)cc1	237035005	POLFHONRQQORII-UHFFFAOYSA-N	297.354	2.894	0	50	CFAA	
CCc1cc(N[C@H](CC)COC)n2nc(C)c(C)c2n1	72431255	DFDIHYYMRXNSNV-CYBMUJFWSA-N	276.384	2.745	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCC[C@@]3(CCNC3)C2)CC1	377524423	NPXUDCVBJJNHAT-SFHVURJKSA-N	298.430	2.629	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2c(C)noc2C)s1	222535114	RDLHKUKNBLWPSK-UHFFFAOYSA-N	293.392	2.939	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cccc(CN2CCOCC2)c1	136350541	SQFDPDRHLWUAGP-UHFFFAOYSA-N	292.379	2.866	0	50	CFAA	
O=C(Cc1cccnc1)N[C@@H]1CCCc2sccc21	160193147	VIWXUQOCXPDIOG-CYBMUJFWSA-N	272.373	2.879	0	50	CFAA	
O=S(=O)(O)c1ccc(Oc2ccccc2)cc1	82554992	MYPXYQMABPTFFN-UHFFFAOYSA-N	250.275	2.726	0	50	CFAA	
CCOc1ccnc(-c2c(OC)cc(C)cc2OC)n1	426478881	JMRUHNKIGQMMRM-UHFFFAOYSA-N	274.320	2.868	0	50	CFAA	
Cc1ccc(-c2cncnc2[C@@H]2CCCNC2)cc1	96959190	AVRAVIFRBCHAES-CQSZACIVSA-N	253.349	2.919	0	50	CFAA	
c1ncc(-c2ccc(OCCN3CCCC3)cc2)cn1	96152726	HSGXEMUKUKULBM-UHFFFAOYSA-N	269.348	2.618	0	50	CFAA	
O=C(OCc1ccccc1)N1CC[C@]2(CCCCN2)C1	91302500	ZYXDSFNOXAXADW-MRXNPFEDSA-N	274.364	2.541	0	50	CFAA	
CCN(C)C1(CNc2ncnc(C)c2C)CCCC1	91691474	CFTICYXZDXQIMA-UHFFFAOYSA-N	262.401	2.770	0	50	CFAA	
O=C1OC2(CCNCC2)CN1Cc1ccc(F)cc1Cl	95528379	AZLMPYTXXMGSLE-UHFFFAOYSA-N	298.745	2.554	0	50	CFAA	
CSCc1noc([C@H]2CCC(=O)N(C3CCCC3)C2)n1	91807388	QMNADHLGTIDOOZ-JTQLQIEISA-N	295.408	2.581	0	50	CFAA	
Cc1ncc(C(=O)N(C)[C@@H](C)c2cccs2)c(C)n1	179949946	JFFWLAFLECPTTI-JTQLQIEISA-N	275.377	2.988	0	50	CFAA	
Cc1cccnc1C(=O)N[C@H](c1ncccc1C)C1CC1	534632347	FHPCKPNPDUBHBN-INIZCTEOSA-N	281.359	2.975	0	50	CFAA	
COCC1(C(=O)NCc2nc(C(C)(C)C)cs2)CCC1	299797248	PHSVRNDPYILJDE-UHFFFAOYSA-N	296.436	2.874	0	50	CFAA	
CCOc1cccc(C(=O)N[C@H]2CCC[C@H]2COC)c1	1078924741	CRNFFYHZZPOUDM-ZFWWWQNUSA-N	277.364	2.630	0	50	CFAA	
CNc1cc(C(F)(F)F)nc(-c2ccncc2)n1	170615560	MVOKAQJZTZQOGV-UHFFFAOYSA-N	254.215	2.599	0	50	CFAA	
CN(CCC(=O)Nc1cccc(F)c1)Cc1ccns1	583652037	YTGKNZVOFXGWJY-UHFFFAOYSA-N	293.367	2.743	0	50	CFAA	
C[C@H](NCc1noc(C2CC2)n1)[C@H]1Oc2ccccc2[C@H]1C	680426919	LEXPCSDVJSILLF-GDLVEWKHSA-N	299.374	2.990	0	50	CFAA	
COc1cc(C(=O)Nc2nccc(C)n2)ccc1Cl	194671171	PBIGVLIGQXQIPR-UHFFFAOYSA-N	277.711	2.699	0	50	CFAA	
C[C@@H](NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)C(C)(C)O	1615055546	CKCSNLVBMWBWEN-NEPJUHHUSA-N	298.377	2.540	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC[C@@H]2[C@@H](C1)C2(F)F	1668366872	ZGCQSDXKGFHXAL-RKDXNWHRSA-N	287.697	2.854	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)N1CC[C@@]2(CCCN2C)C1	1616037259	DZRGTAKCORRJGT-VYDXJSESSA-N	278.440	2.900	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1ccc(Cl)cc1Cl	29256	KIIAWKQUYVATPI-SECBINFHSA-N	274.147	2.902	0	50	CFAA	
CCc1cc(CN(C)Cc2ccc3nsnc3c2)n[nH]1	1506396222	IGCNLLAEVBDJMH-UHFFFAOYSA-N	287.392	2.609	0	50	CFAA	
CC(C)Oc1ccc(-c2cnc3nncn3c2)cc1	1506402290	PWUXTZJOJZYFIS-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
Cn1ccnc1NC(=O)c1cc2cccc(Cl)c2n1C	1506414301	QHRUXIJXNWLPIL-UHFFFAOYSA-N	288.738	2.818	0	50	CFAA	
CCCc1ccc(OCCNc2cc(N)ncn2)cc1	1529150963	CJIBSQYWIKWRAL-UHFFFAOYSA-N	272.352	2.502	0	50	CFAA	
COc1ccc(O)c(/C=C2\SC(=S)N=C2O)c1	15800690	YEJUJHJJZCVXBL-UITAMQMPSA-N	267.331	2.730	0	50	CFAA	in-vitro
CCc1ccc([C@@H]2CCCN2C(=O)C[C@@H](C)OC)o1	363176050	DWWQUOANZNAZES-YPMHNXCESA-N	265.353	2.931	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)CCc1ccc(F)c(F)c1)C2	1775979278	KEDBDNSSWVCVCR-NHYWBVRUSA-N	265.303	2.766	0	50	CFAA	
NCCc1nnc(SCc2cccc(Cl)c2)o1	5025434	BJZXHLRMMWDKNX-UHFFFAOYSA-N	269.757	2.517	0	50	CFAA	
Cc1cc(C(=O)Nc2nc(C(C)(C)C)cs2)no1	13330689	CCTSWUFJTDXBRR-UHFFFAOYSA-N	265.338	2.989	0	50	CFAA	
CC[C@@H](C)N1CCN(Cc2ccc(OC)c(OC)c2)CC1	19499930	XBSADJOSMMQZQC-CQSZACIVSA-N	292.423	2.620	0	50	CFAA	
CCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2c[nH]cn2)cc1	168340438	SNWOQIWYHRRUOF-OLZOCXBDSA-N	256.305	2.743	0	50	CFAA	
O=C(N[C@H]1CC12CCOCC2)c1cc2sccc2[nH]1	333685761	BFHBTBDKNBRHGS-LBPRGKRZSA-N	276.361	2.528	0	50	CFAA	
O=C(c1snc(O)c1Cl)N1C[C@H](C2CC2)[C@H]1C1CC1	334068685	FMFZLAXXWRAKCG-PSASIEDQSA-N	298.795	2.763	0	50	CFAA	
O=C(c1ccoc1C1CC1)N1CCCC[C@H]1c1nc[nH]n1	334238234	MKARTUOAMAXFBO-LBPRGKRZSA-N	286.335	2.643	0	50	CFAA	
Cc1ccc(F)c(CC(=O)N2CC[C@H](O)CC(C)(C)C2)c1	335040088	CKELPXRPSWGUJX-AWEZNQCLSA-N	293.382	2.686	0	50	CFAA	
CC(C)n1nccc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1	132571528	ICHJYFIEBLWCAO-NSHDSACASA-N	297.362	2.831	0	50	CFAA	
CC(=O)N(Cc1cccc(OC[C@@H]2CCOC2)c1)C1CC1	14989448	PQAJGYYGEFXUIT-OAHLLOKOSA-N	289.375	2.613	0	50	CFAA	
C[C@H](CN1CCCC[C@@H]1C(=O)O)c1ccc(F)cc1	263444282	XKHGOZZRQPXEPN-BXUZGUMPSA-N	265.328	2.868	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N[C@@H]2CC=CCC2)cn1	265424273	BQXZCGGBPWAUEP-CYBMUJFWSA-N	260.337	2.707	0	50	CFAA	
c1ccc(CCN2CCC[C@@H](c3ncc[nH]3)C2)cc1	266929062	OFGIJIDEDYLXIW-OAHLLOKOSA-N	255.365	2.832	0	50	CFAA	
Cn1nnc2cc(N[C@H](c3ccccn3)C3CC3)ccc21	903193941	IHDSRMUZWSCARR-INIZCTEOSA-N	279.347	2.927	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1nccnc1C1CC1	906411740	UWPNTLQMSACCMI-LLVKDONJSA-N	283.331	2.760	0	50	CFAA	
Cc1nc([C@@H]2CCN(C(=O)Nc3cscc3C)C2)no1	930504059	RLTHTBVBXVZVFS-SNVBAGLBSA-N	292.364	2.769	0	50	CFAA	
O=C(c1cc2c([nH]1)CCC2)N1Cc2cccc(F)c2C1	1875265852	OIOQJUCXKAUXAJ-UHFFFAOYSA-N	270.307	2.799	0	50	CFAA	
Oc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	217487493	FLOGQQOAXROKBY-UHFFFAOYSA-N	260.133	2.704	0	50	CFAA	
COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1	101608	GDCTVWOWUWCETC-UHFFFAOYSA-N	296.370	2.658	0	50	CFAA	
CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1	393392	TZVHOOXQJOPOCL-ZIAGYGMSSA-N	275.348	2.538	0	50	CFAA	
C[C@@H]1CN(C2CC2)CCN1C(=O)c1ccn(C(C)(C)C)c1	2100545382	RQWXWSRVIUAYOU-CYBMUJFWSA-N	289.423	2.552	0	50	CFAA	
COc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1	38294805	RHZGFTNGGQAHIQ-UHFFFAOYSA-N	262.330	2.836	0	50	CFAA	
O=C(OCC(=O)c1ccco1)c1cc(-c2ccccc2)[nH]n1	2325720480	ZPQHXOCGPMXLDQ-UHFFFAOYSA-N	296.282	2.709	0	50	CFAA	
Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@H](C)C[C@@H]2C)c1	2325874930	BOYRNNHPRGIARC-UGQVUOCMSA-N	275.392	2.969	0	50	CFAA	
Cc1ccc2c(c1)c1c3n2CCN(C=O)[C@H]3CCC1	203864	XLZFJASMSZGRQU-HNNXBMFYSA-N	254.333	2.799	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)NCc1ccccc1	406169	OFJIRGSYJFNHRJ-UHFFFAOYSA-N	284.384	2.800	0	50	CFAA	
COc1ccc(OCC(=O)Nc2cc(C)ccc2O)cc1	454955	HQIZNIUIYQHXIM-UHFFFAOYSA-N	287.315	2.727	0	50	CFAA	
CC(=O)c1ccc(OC(=O)COc2ccccc2)cc1	472380	DTIBXSPFOVBNLI-UHFFFAOYSA-N	270.284	2.874	0	50	CFAA	
CCc1noc(Nc2ccc(C(=O)N(C)C)cn2)c1CC	2356136010	CRTKDOIFBPGKNY-UHFFFAOYSA-N	288.351	2.640	0	50	CFAA	
O=C(O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F	2522123	SXVYAOLQOXWZLQ-UHFFFAOYSA-N	274.173	2.728	0	50	CFAA	
CC[C@H](C(=O)Nc1nccn1CC)c1c(C)noc1C	414015587	YQVZYBXEMBSKOR-NSHDSACASA-N	276.340	2.640	0	50	CFAA	
NC(=O)c1sc2c(c1N)[C@@H](c1ccccc1)CC(O)=N2	9331599	YLZGDXYPXXMPJH-MRVPVSSYSA-N	287.344	2.553	0	50	CFAA	
O=C(NCC1CCOCC1)Nc1ccc2[nH]ccc2c1	171385826	RPLQTXOQYOIZBE-UHFFFAOYSA-N	273.336	2.716	0	50	CFAA	
COCCN(Cc1ccncc1)Cc1cccs1	55197241	JBDPTVBHIOYLDL-UHFFFAOYSA-N	262.378	2.792	0	50	CFAA	
Cc1ccc(-n2cc(CN(C)Cc3ncc[nH]3)cn2)cc1C	67909488	WZMVMJOHDMYLNG-UHFFFAOYSA-N	295.390	2.844	0	50	CFAA	
O=c1[nH]nc(-c2ccccc2)cc1Cc1ccco1	20096245	LKMBOGZIBDRYBC-UHFFFAOYSA-N	252.273	2.621	0	50	CFAA	
Clc1n[nH]c2ccc(I)cc12	14983582	RLDRVXJURSYNDZ-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
CCc1cnc(C)nc1N[C@H](CC)c1ncnn1CC	65494102	FTFHBUAMXYKSJO-GFCCVEGCSA-N	274.372	2.522	0	50	CFAA	
O=C(CC1(O)CCCC1)N[C@H]1CCCc2sccc21	137380734	PWKMJWYNRRYUPJ-LBPRGKRZSA-N	279.405	2.937	0	50	CFAA	
CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cs1	270921	JPXLSGGBCLFIIJ-UHFFFAOYSA-N	285.324	2.747	0	50	CFAA	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccs1	270042	BBLVFYLXLYPJLA-JTQLQIEISA-N	279.386	2.888	0	50	CFAA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1	1847916	BQGRVFPPZJPWPB-UHFFFAOYSA-N	291.372	2.960	0	50	CFAA	biogenic,in-vitro
CCCn1nccc1NC(=O)CCc1ccccc1OC	31770933	PSSNBEUBRQVSRA-UHFFFAOYSA-N	287.363	2.873	0	50	CFAA	
Cn1c(CCc2ccccc2)nc2cc(N)ccc21	4243975	CHJQTXXCCOYJJZ-UHFFFAOYSA-N	251.333	2.941	0	50	CFAA	
CCCc1ncncc1C(=O)N1CCCCCCC1	215875255	PIXMTDVFIBSZEH-UHFFFAOYSA-N	261.369	2.835	0	50	CFAA	
CC(C)c1cc(N[C@H](C)Cc2cnccn2)n2nccc2n1	72409689	XYXBSJMROJZJPJ-GFCCVEGCSA-N	296.378	2.686	0	50	CFAA	
CCCc1cc(NCCc2cccn2C)n2nccc2n1	72174030	GQRLYGPUBWFLCL-UHFFFAOYSA-N	283.379	2.675	0	50	CFAA	
CSCC(=O)N1CCC[C@H](COc2ccccc2F)C1	77470702	PWDAEFSJVLTVAT-LBPRGKRZSA-N	297.395	2.806	0	50	CFAA	
CC[C@H](NC(=O)CN1CCCCCCC1)c1ccncc1	219614894	JZFUBLDEJQTITQ-INIZCTEOSA-N	289.423	2.915	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CC[C@H](N)C1	262622574	JHDPNAAEIZHWGS-DMRZNYOFSA-N	272.392	2.518	0	50	CFAA	
Cc1cc(Cn2nc(C(F)(F)F)c3cnccc32)no1	156708997	JTKSZQBGSAPETN-UHFFFAOYSA-N	282.225	2.795	0	50	CFAA	
C[C@H]1CC[C@H](CN2CCC(Cc3cccnc3)CC2)O1	376997516	MKVUBWNENOBWNR-WMLDXEAASA-N	274.408	2.904	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2cc(C3CC3)no2)o1	283053211	RGVNSSRUNCEGOS-UHFFFAOYSA-N	260.293	2.726	0	50	CFAA	
CCc1ncc(CN(C)Cc2cccc(OC)c2)cn1	414374129	UYEAFEQAUJATRF-UHFFFAOYSA-N	271.364	2.680	0	50	CFAA	
O=C(Cn1ccc2ccccc21)NCCCc1ccncc1	223609795	IUGNIBKGOIELSP-UHFFFAOYSA-N	293.370	2.785	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCCC1	45673155	ADXRJYZTIHABDG-NSHDSACASA-N	271.357	2.935	0	50	CFAA	
O=C([C@@H]1Cc2ccccc2S1)N1CC(c2ccncc2)C1	426523290	ZGARMMFFVQWEQT-INIZCTEOSA-N	296.395	2.724	0	50	CFAA	
Oc1cccc2nc(I)sc12	238726876	NDBZWITVSBLXCI-UHFFFAOYSA-N	277.086	2.607	0	50	CFAA	
Cc1cccnc1[C@H](C)Nc1nc(N)nc2c1CCCC2	95365370	YPFMHWZFJJWPNO-NSHDSACASA-N	283.379	2.814	0	50	CFAA	
Cc1ccncc1CC(=O)N1Cc2ccccc2O[C@@H](C)C1	615204762	KGOKSHRTHHXBDC-AWEZNQCLSA-N	296.370	2.742	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(CC2CCNCC2)C1	91536153	PADJSIXXLMJUPM-GOSISDBHSA-N	286.419	2.566	0	50	CFAA	
CC(C)(C)C(=O)NC(=S)Nc1cccc2nsnc12	230141851	IMGRUVPZGVSAIP-UHFFFAOYSA-N	294.405	2.550	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N[C@@H](C)Cc2cccs2)c1C	97813801	RECLTTMYTYWBIR-JTQLQIEISA-N	291.420	2.768	0	50	CFAA	
C[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O	97759092	NLLKKUUMSBCHLC-AAEUAGOBSA-N	277.320	2.508	0	50	CFAA	
Cc1ccc([C@@H](O)CN2CCC[C@@H](c3ncc[nH]3)C2)cc1	267471595	YAKRNPOXKDHQCT-CVEARBPZSA-N	285.391	2.631	0	50	CFAA	
COCCCCCC(=O)N1CC(Oc2ccccc2C)C1	91603190	BJMBHSYDWYTKLZ-UHFFFAOYSA-N	291.391	2.791	0	50	CFAA	
CCn1ccc(CN(C)C2Cc3ccccc3C2)n1	244884446	YMTRNGUWCMVQKE-UHFFFAOYSA-N	255.365	2.502	0	50	CFAA	
O=C(NCCC1CCCC1)c1ccnc2ccncc12	287208089	QPKLVZKGRSXTMM-UHFFFAOYSA-N	269.348	2.940	0	50	CFAA	
COc1cc(F)c([C@@H](C)NCc2ocnc2C)cc1OC	585136876	WXSMPSAETUINPL-SECBINFHSA-N	294.326	2.990	0	50	CFAA	
COc1ccccc1[C@@H](C)N(C)Cc1cccnc1N	952868534	BMTJDELSWLNAPB-GFCCVEGCSA-N	271.364	2.865	0	50	CFAA	
Cc1nc2ccnn2c(C)c1C(=O)N1C[C@H](C)CC[C@H]1C	270451927	CIIHYIDOADUCAC-GHMZBOCLSA-N	286.379	2.607	0	50	CFAA	
CCc1ncc(C(=O)N[C@@H]2C[C@@](C)(OC)C2(C)C)s1	170646594	DMCZNCBRWOXURK-QMTHXVAHSA-N	282.409	2.639	0	50	CFAA	
O[C@H](c1ccco1)c1nccn1Cc1ccc(Cl)nc1	186809270	YXORVPLKPFEBGA-CYBMUJFWSA-N	289.722	2.655	0	50	CFAA	
CC/C=C(\C)C(=O)N1CC[C@@]2(CC(=O)c3ccccc3O2)C1	585087185	FEJWENHWVUGLDL-QPEODSHDSA-N	299.370	2.979	0	50	CFAA	
CCc1ccccc1OCC(=O)NCc1ccccc1	131279	DZPATZJOSZQAIE-UHFFFAOYSA-N	269.344	2.944	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2ccc(OC)nc2)c1C	1529174154	PWQHRNBIJKWNDX-UHFFFAOYSA-N	288.351	2.566	0	50	CFAA	
CS(C)(=O)=NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl	1857530047	ZCWBRGRNQJAGRU-ZJUUUORDSA-N	271.769	2.698	0	50	CFAA	
COC(=O)c1oc([C@H](C)N2CCC[C@H]([C@H](C)O)C2)cc1C	110705693	OHTOEJUPYIGBJZ-AVGNSLFASA-N	295.379	2.528	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)O	5031049	REPVRSDUMKJYOI-LLVKDONJSA-N	285.299	2.791	0	50	CFAA	
FC(F)(F)C1=N[C@@H](C(F)(F)F)N=C(c2ccccc2)N1	19322931	MWWQBUCJACIAPD-QMMMGPOBSA-N	295.186	2.886	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1	15778552	OUOCJOYAOSCKKP-JTQLQIEISA-N	264.325	2.538	0	50	CFAA	in-vitro
O=C1C[C@@H](c2ccc(-c3cccc(F)c3C(=O)O)cc2)CN1	1875243864	BPODUCLIEDTICG-GFCCVEGCSA-N	299.301	2.794	0	50	CFAA	
C[C@H]1OCCN(Cc2coc3ccccc23)[C@@H]1C(=N)O	336361038	IHAIPWOPPCTPFV-YGRLFVJLSA-N	274.320	2.557	0	50	CFAA	
Cc1cc(N2CC3(CCC3)[C@H]2c2cccnc2)ncn1	952964538	SVKSQDCDOVPKRH-OAHLLOKOSA-N	266.348	2.912	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)c2cc3c(C)n[nH]c3cn2)c(C)o1	1875283244	KVZROAVPLIPOML-VIFPVBQESA-N	298.346	2.967	0	50	CFAA	
Cc1cc(Oc2cccnc2)nc(-n2nc(C)cc2C)n1	1875333548	AUMLBDORFNJYFY-UHFFFAOYSA-N	281.319	2.775	0	50	CFAA	
Cc1c(NC(=O)/C=C/c2ccncc2)n[nH]c1C1CC1	1875334156	BNVVXJKBNRAOSW-GORDUTHDSA-N	268.320	2.642	0	50	CFAA	
c1cc(OC[C@@H]2C[N@@]2C2CCC2)cc(Oc2ccncn2)c1	1875382363	YVFROHNOBLRZLX-XOBRGWDASA-N	297.358	2.884	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCC[C@H]1Oc1cccc(C)c1	1875366410	HJVYJPGIICTQIS-HUUCEWRRSA-N	259.349	2.987	0	50	CFAA	
Cc1ncnc(N2CCc3nc(C(C)C)ncc3C2)c1C	882650403	XVGGMUKPAZOGIM-UHFFFAOYSA-N	283.379	2.570	0	50	CFAA	
Cc1ccc(OC(F)F)c(CN[C@@H](C)C2(O)CCC2)c1	1775992058	JASOAUGQHUBDDQ-NSHDSACASA-N	285.334	2.990	0	50	CFAA	
CC(C)Oc1ccc(-c2nc(=O)c3c([nH]2)CCS3)cc1	1776003852	ILASXUCRUXMDSB-UHFFFAOYSA-N	288.372	2.872	0	50	CFAA	
O=C1C[C@@H](c2cccs2)c2cc3c(cc2N1)OCO3	94940	MKFHVKKZYJCGRL-SECBINFHSA-N	273.313	2.951	0	50	CFAA	
Cn1ccnc1SCC(=O)Nc1ccc(Cl)cc1	105687	JZSSKLTZYCGOQS-UHFFFAOYSA-N	281.768	2.804	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1	207169	QTWDZRNUDPMLLY-UHFFFAOYSA-N	268.316	2.826	0	50	CFAA	
OC[C@H]1CCCN(Cc2ccccc2Br)C1	209123	LNUXVQUYWFPQMH-NSHDSACASA-N	284.197	2.653	0	50	CFAA	
CC(=O)Nc1nc(-c2ccc(OC(C)=O)cc2)cs1	238932	BZOLGTKUXGCKDQ-UHFFFAOYSA-N	276.317	2.694	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccncc2)c(Cl)c1	382346	KBQKKQRKXNZZCX-UHFFFAOYSA-N	260.724	2.973	0	50	CFAA	
COCc1ncc(-c2ocnc2Cc2ccccc2)cn1	2356136697	FSEISXMWYUAQCR-UHFFFAOYSA-N	281.315	2.869	0	50	CFAA	
CC(C)Oc1nccn2c(-c3cccnc3)cnc12	2356155100	XGTQWUGUWRPCOF-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
CC(C)Oc1nccn2c(-c3ccncc3)cnc12	2356155148	ZAXGVLVJVUAHJR-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
CC(=O)c1cccc(NC(=O)Nc2nc(C)cc(C)n2)c1	2851882	MWKGAKSMIMTHJB-UHFFFAOYSA-N	284.319	2.940	0	50	CFAA	
CC[C@H](CO)NCc1ccc(-c2ccc(F)cc2)o1	4942862	LQZOFNYZWZTGCB-CYBMUJFWSA-N	263.312	2.946	0	50	CFAA	
C[C@H]1CN(CC(=O)Nc2ccncc2)[C@H]1c1ccccc1	248331569	DZQMXWWXQRMGRL-SUMWQHHRSA-N	281.359	2.713	0	50	CFAA	
CCn1cc(CCN[C@H](C)c2ccc(OC)c(F)c2)cn1	348321115	SHIJKSOLBRMXCB-GFCCVEGCSA-N	291.370	2.944	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(C2Cc3ccccc3C2)C1	65526323	HZWFADICECYKQZ-CQSZACIVSA-N	270.420	2.712	0	50	CFAA	
C[C@@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H]2CC[C@H]1C2	250204701	PWJRFLSIRSQLDG-VWYCJHECSA-N	281.302	2.743	0	50	CFAA	
CCCc1cc(C(=O)NCCC2=CCCCC2)[nH]n1	29922426	NCQAFIQRQFJGKY-UHFFFAOYSA-N	261.369	2.983	0	50	CFAA	
CC(=O)NCC[C@@H]1CCCCN1Cc1ccccc1	65407433	VUEDGOHIRMZSID-INIZCTEOSA-N	260.381	2.567	0	50	CFAA	
O=C(O)[C@@H]1OC(c2ccccc2)=N[C@H]1c1ccccc1	33962815	BPBOFBFRBITMMR-UONOGXRCSA-N	267.284	2.658	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)Cc1cccc2nonc12	215552972	LBSKCXKODCFBOF-CYBMUJFWSA-N	275.352	2.614	0	50	CFAA	
Cc1ncccc1NC(=O)c1cc(F)ccc1-n1cccn1	356209789	DNJOAOGECVNILY-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
Cc1cnc(CNC(=O)CCCCc2ccccc2)[nH]1	215633725	VJZZJFCJCPJYID-UHFFFAOYSA-N	271.364	2.747	0	50	CFAA	
O=C(CCCc1ccccc1)Nc1cccc2c1CNC2=O	253420397	VALXNCDYRWSUBB-UHFFFAOYSA-N	294.354	2.891	0	50	CFAA	
COc1cc(OC)c(C(=O)N[C@@H]2CC=CCC2)cc1OC	172484409	BNJUKRNALQGMFL-LLVKDONJSA-N	291.347	2.551	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)c1ccnn1C	36620674	UZFYIGPVJFDTSJ-AWEZNQCLSA-N	269.348	2.706	0	50	CFAA	
CCOCc1cccc(NC(=O)c2cnn3ncccc23)c1	361494411	HFZNPTWIHDNHJO-UHFFFAOYSA-N	296.330	2.518	0	50	CFAA	
Cc1cc(C2CCC2)nc(NCC2(CO)CCC2)n1	71752656	LLKAIBIMCBUFTM-UHFFFAOYSA-N	261.369	2.627	0	50	CFAA	
Nc1nc(-c2ccccc2)cn1NCc1ccccc1	38526348	WZEXVTCTFSPTGX-UHFFFAOYSA-N	264.332	2.876	0	50	CFAA	
CC1(CNC(=O)C[C@H](c2ccccc2)c2ccco2)COC1	215846268	MNOGBUFPMRWJJE-OAHLLOKOSA-N	299.370	2.954	0	50	CFAA	
CC1(NC(=O)c2cccc3ncccc23)CCOCC1	130681793	SRZXFWHYSXNUNN-UHFFFAOYSA-N	270.332	2.534	0	50	CFAA	
CC[C@@H]1COCCN1C(=O)Nc1cccnc1OC(C)C	175202986	MSQPAWNWPUQPIS-GFCCVEGCSA-N	293.367	2.512	0	50	CFAA	
CC(C)(Br)C(=O)N1CCc2ccccc21	41695909	AUXQZVYUVRLFLM-UHFFFAOYSA-N	268.154	2.749	0	50	CFAA	
CC(C)(C)C(=O)Cn1nc(-c2ccccc2F)ccc1=O	44891308	VNXSAPYXYZOZOG-UHFFFAOYSA-N	288.322	2.665	0	50	CFAA	
CC[C@@H](NC(=O)C1(c2ccccc2F)CC1)[C@H]1C[C@H](O)C1	223534962	IXWZIFZGLYAYCP-TYNCELHUSA-N	291.366	2.523	0	50	CFAA	
Cn1c(=O)c(CN2CC3(CCCC3)C2)cc2ccccc21	1364668957	CCFQUUBMPWTATN-UHFFFAOYSA-N	282.387	2.915	0	50	CFAA	
O=C(O)[C@]1(CC2CC2)CCCN(c2ncccc2F)C1	91871845	OBZHXUOHDQWPPJ-HNNXBMFYSA-N	278.327	2.692	0	50	CFAA	
CC[C@@H](Nc1nnc(C2CCC2)o1)c1cnn(C)c1	95374196	NVSZWFHUPWRPDC-LLVKDONJSA-N	261.329	2.634	0	50	CFAA	
O=C(Nc1ncccn1)c1cc(F)cc(C(F)(F)F)c1	336181484	IKZZTYKFGLHYBY-UHFFFAOYSA-N	285.200	2.887	0	50	CFAA	
Fc1ccc(C2(c3nnc([C@H]4CCOC4)o3)CC2)cc1	299741063	CNTOIAJGQSIJRR-JTQLQIEISA-N	274.295	2.793	0	50	CFAA	
O=C(Nc1ccnnc1)N[C@H]1C[C@H](c2ccc(F)cc2)C1	297368439	IINDPRVGDYTSJW-YEORSEQZSA-N	286.310	2.683	0	50	CFAA	
CSC[C@H](C)NCCCc1nc2ccccc2n1C	534667862	GAIFVZCIHOTDOH-LBPRGKRZSA-N	277.437	2.847	0	50	CFAA	
CCc1nccn1C[C@H](C)N(C)Cc1cc(C)cc(C)n1	584888427	LQQODAVKSSNJCH-HNNXBMFYSA-N	286.423	2.978	0	50	CFAA	
Clc1ccc2nc(CN[C@@H]3CCSC3)[nH]c2c1	584898547	QYHLIFAXLIMMMB-SECBINFHSA-N	267.785	2.811	0	50	CFAA	
CC[C@@H](NC1CSCCSC1)c1ncc(C)[nH]1	584900422	FPSNAKXUIUNKAA-LLVKDONJSA-N	271.455	2.607	0	50	CFAA	
CCCCN(C)C(=O)c1ccc(Br)o1	2485274	KIWSIXSTAPSEKZ-UHFFFAOYSA-N	260.131	2.914	0	50	CFAA	
CC[C@](CC(=O)O)(NC(=O)OC(C)(C)C)C(C)C	686852573	AJAOZLLOTNEECJ-CYBMUJFWSA-N	259.346	2.791	0	50	CFAA	
C/C(=C\c1ccc(C)cc1)C(=O)NC[C@H]1CN2CCC1CC2	1472232700	OBGLORDPAZEUBZ-OTMARIDSSA-N	298.430	2.856	0	50	CFAA	
O=C(Nc1ccc(F)cn1)N1CCC=C(Cl)C1	585140835	LKIUWMMFWFZADT-UHFFFAOYSA-N	255.680	2.581	0	50	CFAA	
C=Cn1cc(CN2C[C@@H](C)C[C@@H]2c2cccnc2)cn1	194675803	CSYWEWOHDQMPAE-XJKSGUPXSA-N	268.364	2.962	0	50	CFAA	
C[C@H](NC(=O)NCc1cnccn1)c1cccc(C2CC2)c1	1615614422	FUBCUWXJWAGICD-LBPRGKRZSA-N	296.374	2.914	0	50	CFAA	
CC1(C)COc2c(CN3C[C@@H](O)[C@H](F)C3)cc(Cl)cc21	1529186349	XLRPXUQRFBEPTO-CHWSQXEVSA-N	299.773	2.525	0	50	CFAA	
C[C@H](N=c1cc[nH]cc1F)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	1529159608	VVNNSQQWAVALOH-UWFQEWOQSA-N	290.382	2.774	0	50	CFAA	
CN(C)c1cc(-c2ccc(-c3cn[nH]c3)cc2)ncn1	1857718082	MZFRTBXEGMIGEA-UHFFFAOYSA-N	265.320	2.600	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(-c4cccnc4)cc3)C[C@@H]2C1	1800411471	KHDLOUWDQQWYTK-REPLKXPHSA-N	294.398	2.951	0	50	CFAA	
CCOC(=O)N1CCC(NCC2CCCCC2)CC1	757697	ZPLMRRPLWSFIER-UHFFFAOYSA-N	268.401	2.777	0	50	CFAA	
COC(=O)/C=C/c1ccc(Br)nc1Cl	35270514	HABAMKVCMCFJDP-HWKANZROSA-N	276.517	2.684	0	50	CFAA	in-vitro
CC[C@@H](C)c1ccccc1OCCON1C(=O)CCC1=O	5049199	IJIFSNSBZYUODW-GFCCVEGCSA-N	291.347	2.660	0	50	CFAA	
COc1ccc(NC(=O)CCn2nc(C)c(C)c2C)cc1	12420386	MWQMLFVMXYZIEA-UHFFFAOYSA-N	287.363	2.846	0	50	CFAA	
CCc1c(C(=O)N2C[C@@H](C)O[C@H](C)C2)csc1C	16580114	BXZJWTNFICCYFJ-NXEZZACHSA-N	267.394	2.868	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)c(C)c1	18221724	LCUCWIUXSTTWGZ-UHFFFAOYSA-N	295.386	2.661	0	50	CFAA	
CCc1cc2c(NCCCOC)ncnc2s1	19887478	WXEMFTJVXVDMSX-UHFFFAOYSA-N	251.355	2.702	0	50	CFAA	
CO[C@@]1(C)C[C@@H](NC(=O)CCCc2nccs2)C1(C)C	240551701	GVMALEWSZKBKRB-ABAIWWIYSA-N	296.436	2.786	0	50	CFAA	
CC(=O)c1csc(C(=O)N2c3ccncc3C[C@@H]2C)c1	1875264390	QVIYJDRCILNGNN-VIFPVBQESA-N	286.356	2.937	0	50	CFAA	
CN(C[C@H]1Cc2ccccc2O1)C1CSCCSC1	670454176	MSNUGUGOINLCFL-CQSZACIVSA-N	295.473	2.771	0	50	CFAA	
Cc1n[nH]c(SCC(=O)Nc2cccc3ccccc23)n1	18219282	YVXQCMQJBPHIMZ-UHFFFAOYSA-N	298.371	2.997	0	50	CFAA	
O=C(NCC1(C2CCC2)CC1)c1cccn2nccc12	2325790071	KYGJTPWCDVCPFE-UHFFFAOYSA-N	269.348	2.644	0	50	CFAA	
COc1c(C)c(O)c(C)c2c1[C@H](OC)O[C@H](C)C2	2332926180	KWDSXSFTRBNXLR-NXSYQRQQSA-N	252.310	2.624	0	50	CFAA	
NC(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1	143339	AMWAUPBKXPXJDM-UHFFFAOYSA-N	289.335	2.734	0	50	CFAA	
Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1	194587	FVEDETFZSIPJEW-UHFFFAOYSA-N	299.355	2.618	0	50	CFAA	
COc1ccc(CN(C)CCc2ccccn2)c(OC)c1	200567	XVFYVJJKHFGXGN-UHFFFAOYSA-N	286.375	2.773	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccccc1F	398327	OLNKCRIJIUDDAR-ZJUUUORDSA-N	265.284	2.655	0	50	CFAA	
CCCc1nc(Cc2ccc(OC)c(OC)c2)no1	443006	SNYYILOXGXWPMW-UHFFFAOYSA-N	262.309	2.630	0	50	CFAA	
COc1ccccc1NS(=O)(=O)c1cccc(C)c1	463489	QAIZAZVJUAELPR-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
O=C(CCC(=O)c1ccccc1)NCCOc1ccccc1	2171123	LEBLLHKVJOOUER-UHFFFAOYSA-N	297.354	2.845	0	50	CFAA	
COCCCNC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1	2862814	SLAAPQLLRIDTKG-ZDUSSCGKSA-N	293.407	2.904	0	50	CFAA	
C[C@H](NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1	4682281	WPKHSWYHLNRDJJ-KCQAQPDRSA-N	288.391	2.559	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1nc2c(s1)CCCC2	4750212	YTZJZHWCYHQIHL-UHFFFAOYSA-N	277.349	2.879	0	50	CFAA	
Sc1nc2ccccc2c2nc(-c3cccnc3)nn12	6231380	ZDKZWECXGIPGSL-UHFFFAOYSA-N	279.328	2.628	0	50	CFAA	
COC(=O)[C@H](Cc1ccc(O)cc1)c1ccccc1	6668502	DLLJYRFYTBGGEX-OAHLLOKOSA-N	256.301	2.892	0	50	CFAA	
Cc1ccc(Cl)cc1NS(=O)(=O)N1CCCCC1	6701514	IWVLYOKIPNKJSC-UHFFFAOYSA-N	288.800	2.791	0	50	CFAA	
O=C(Nc1ccccc1)c1ccc(N2CCOCC2)cc1	7504594	VMEUKHYSSHSWAF-UHFFFAOYSA-N	282.343	2.776	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)C(=O)N1Cc1ccccc1	100357935	WQMXGDJLQATBGU-HNNXBMFYSA-N	265.312	2.729	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1COc2ccccc2C1	8843810	SZSYOQRXYUMXNB-ZDUSSCGKSA-N	283.327	2.885	0	50	CFAA	
C[C@H]1CC[C@@H](C)N1C(=O)c1csc(-c2cnccn2)n1	225468052	QUDBWEKPMWAHHF-AOOOYVTPSA-N	288.376	2.613	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)N[C@H](C)C(C)(C)C)C1	101779785	RFMRDIWZFWOEGI-FRRDWIJNSA-N	281.396	2.984	0	50	CFAA	
Cc1nc(C(=O)NCc2ccccc2Cl)co1	22606290	TXLRFSVWEGCRQJ-UHFFFAOYSA-N	250.685	2.566	0	50	CFAA	
c1ccc(CN2CCN(Cc3cc(C4CC4)n[nH]3)CC2)cc1	20779709	FYIPMVQFVGKVQK-UHFFFAOYSA-N	296.418	2.605	0	50	CFAA	
O=C(c1cc[nH]n1)N1CCC[C@H](c2ccccc2)CC1	66763647	ROXWUAJOKFWRBW-AWEZNQCLSA-N	269.348	2.820	0	50	CFAA	
C[C@@H]1C[C@@H]1COC(=O)c1cnc([C@H]2CCCO2)s1	253370460	RDTKEIZFAXNZOG-OPRDCNLKSA-N	267.350	2.807	0	50	CFAA	
C[C@H]1CCCN(CC(=O)N[C@H]2CCCc3ccccc32)C1	252453048	YLLDNFBWFYNMME-YOEHRIQHSA-N	286.419	2.912	0	50	CFAA	
Fc1cccc(C2(CNC3=NCCCN3)CCCCC2)c1	252483874	FKKYTHGHMMNIBT-UHFFFAOYSA-N	289.398	2.967	0	50	CFAA	
O=C1C[C@@H](NCc2ccccc2)CN1Cc1ccccc1	34419130	KGFPCNVJJUDZEQ-QGZVFWFLSA-N	280.371	2.577	0	50	CFAA	
CNc1nccnc1-c1cccc(-c2ccn[nH]2)c1	215970791	OXXUWQURFXMMAI-UHFFFAOYSA-N	251.293	2.575	0	50	CFAA	
Cc1coc(-c2cccc(NC(=O)c3ccnn3C)c2)n1	154832362	ZLDDLNGJFTWAEB-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
CN(C)C/C=C/C(=O)N[C@](C)(Cc1ccccc1)C1CC1	493720673	JZKIUCYCUMTSMA-RUJXFNLJSA-N	286.419	2.632	0	50	CFAA	
Cc1nc(-c2ccccc2)oc1C(=O)NCc1cccnc1	154925118	PUTIOSUTORESFM-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
CSc1ccc2c(c1)CCN(C[C@@H]1CCCNC1)C2	214980318	OEUQSXZFHIWQDL-CYBMUJFWSA-N	276.449	2.766	0	50	CFAA	
CCc1nccn1CC(=O)NCc1ccc2sccc2c1	71763785	USKXELNCGPWNHE-UHFFFAOYSA-N	299.399	2.977	0	50	CFAA	
CCCCCOC1CN(C(=O)Nc2nccs2)C1	331777226	MXPCMYJYVLSKME-UHFFFAOYSA-N	269.370	2.566	0	50	CFAA	
O=C(c1cnn2c1CCCC2)N1CCc2ccc(F)cc2C1	127683591	NIDQNSPGYPFPLX-UHFFFAOYSA-N	299.349	2.557	0	50	CFAA	
Cc1cc(N2CCc3sccc3C2)n2nccc2n1	72463721	RSQOMHBODVIAQQ-UHFFFAOYSA-N	270.361	2.662	0	50	CFAA	
C[C@H](c1ccc(F)c(F)c1)N(C)c1ccn(C)n1	285071720	PBTHWMIMWLVPBX-SECBINFHSA-N	251.280	2.896	0	50	CFAA	
Cc1ncc(CN(C)c2ncc(Cl)cn2)s1	175038066	HTURLIKVXZVYIY-UHFFFAOYSA-N	254.746	2.531	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1F	136304910	YNTQHSWEUHEYAS-TXFQPVFDSA-N	291.322	2.820	0	50	CFAA	
O=C(NCc1cc[nH]n1)C1(c2ccc(Cl)cc2)CCC1	194469662	XUBURVVHGXXBIT-UHFFFAOYSA-N	289.766	2.801	0	50	CFAA	
CCO[C@@H](C)C(=O)N(C)Cc1cnc2ccccc2c1	426661992	IGDCQQCUVDCXOB-LBPRGKRZSA-N	272.348	2.618	0	50	CFAA	
CN[C@@]1(c2ccccc2Cl)CCC[C@@H]1C(=O)OC	96027566	OQSFGKKBEFIAOR-BXUZGUMPSA-N	267.756	2.728	0	50	CFAA	
Cn1c(SCCCCCF)nnc1[C@H]1CCCNC1	426627873	XUTMHTUQQPSMOJ-NSHDSACASA-N	286.420	2.514	0	50	CFAA	
CCOC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)C[C@H]1F	238797647	DITQMOAOUPYMFX-YGRLFVJLSA-N	289.347	2.535	0	50	CFAA	
C[C@H](Cc1cnccn1)N(C)Cc1cc(F)cc(F)c1	97137220	UAASVHRPSDPTAR-LLVKDONJSA-N	277.318	2.818	0	50	CFAA	
CC(C)c1cc(NC[C@@H](CO)Cc2ccsc2)ncn1	95385861	UNJCDEXGAVZCCM-ZDUSSCGKSA-N	291.420	2.925	0	50	CFAA	
CCC[C@@H]1CN(Cc2cc(CC(C)C)[nH]n2)C[C@H]1C(=O)O	91934336	OVPLNNSHILEWSB-IUODEOHRSA-N	293.411	2.541	0	50	CFAA	
COc1cccc(C(=O)NCCCC(C)(F)F)c1	295605104	PJUACOILMDAVJB-UHFFFAOYSA-N	257.280	2.860	0	50	CFAA	
N[C@@H]1Cc2ccccc2N(Cc2cncc(Cl)c2)C1	621776640	QQRARRGOIQYROQ-CQSZACIVSA-N	273.767	2.625	0	50	CFAA	
CCCCc1nc(CN2CCC[C@@H](c3ccncn3)C2)c[nH]1	257284140	PBJDOOSYFVIZIG-CQSZACIVSA-N	299.422	2.922	0	50	CFAA	
CCOc1ccnc(NC[C@@H]2CCN(C3CCCC3)C2)n1	534655194	FBKCSNDFRPJORK-ZDUSSCGKSA-N	290.411	2.552	0	50	CFAA	
COc1ccccc1OC[C@@H](C)NC(=O)NC1(C)CCC1	534593379	WQKDATWNPAAHRB-GFCCVEGCSA-N	292.379	2.704	0	50	CFAA	
Cc1ccccc1CC1(NC(=O)c2c(C)ncn2C)CC1	534657547	IDNPVXLPTCLAOJ-UHFFFAOYSA-N	283.375	2.542	0	50	CFAA	
CCN1CCOc2ccc([C@@H](O)CC(C)C)cc2C1	299759365	GQZRWWMJMIUQQD-HNNXBMFYSA-N	263.381	2.980	0	50	CFAA	
CCc1c(Cl)nc2cc(Br)ccn2c1=O	725244834	MUTPKTDZQIIQJJ-UHFFFAOYSA-N	287.544	2.673	0	50	CFAA	
COc1cccc(C)c1C(=O)N(C)Cc1nccs1	824792805	YJXVPNMPPCWNAV-UHFFFAOYSA-N	276.361	2.732	0	50	CFAA	
CCc1nc2cc(NC(=O)c3ccnnc3)ccc2n1CC	823582641	UTCBFXNJFJCATL-UHFFFAOYSA-N	295.346	2.661	0	50	CFAA	
c1ccc2c(c1)CC(n1ncnc1CCCN1CCCC1)C2	820385571	VGVROIWXDJEBNO-UHFFFAOYSA-N	296.418	2.646	0	50	CFAA	
Cc1csc([C@H](C)n2cnc3ccc(F)cc3c2=O)n1	584895460	ZRKOCORDUZTIGK-VIFPVBQESA-N	289.335	2.910	0	50	CFAA	
c1ccc2c(-c3nc([C@H]4CCCO4)n[nH]3)c[nH]c2c1	670472991	SMBOFBNMZUUHIS-GFCCVEGCSA-N	254.293	2.805	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1Cc1ccc(Cl)cc1	239309958	HYWPMVKVBKTNEK-CDGCEXEKSA-N	287.746	2.647	0	50	CFAA	
CCOc1ccc([C@H](C)NC(=O)c2ccncc2)cc1	13329490	FSZVVONJDDJVOE-LBPRGKRZSA-N	270.332	2.971	0	50	CFAA	
CCC[C@]1(C(=O)O)CCCN(C(=O)C2CCCC2)C1	62870203	RUTKUCTUEBGKPC-HNNXBMFYSA-N	267.369	2.670	0	50	CFAA	
CC1=C(C(=O)N[C@@H](C)c2ccc3[nH]ccc3c2)OCCO1	952988410	LVMQKALXQRAUHH-JTQLQIEISA-N	286.331	2.623	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(N2Cc3c[nH]nc3[C@H](C)C2)n1	894893238	FTAMMEGTMFRUQX-SSDOTTSWSA-N	297.284	2.651	0	50	CFAA	
CCCCC[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O	170613751	FLMFXJNJPOYPPT-ZDUSSCGKSA-N	276.336	2.700	0	50	CFAA	
Cc1nc(CN(C)Cc2ccc(F)c(Cl)c2)no1	189873654	CEBINVNRVGWGCI-UHFFFAOYSA-N	269.707	2.803	0	50	CFAA	
Cc1nn(C[C@H](O)COc2ccccc2Cl)c(C)c1C	191388891	HMSFMSMRRJOQRW-ZDUSSCGKSA-N	294.782	2.902	0	50	CFAA	
COC[C@H](O)CN[C@@H](C)c1cc(Cl)cc(Cl)c1F	685940246	ADHQZZNBARODSS-IONNQARKSA-N	296.169	2.790	0	50	CFAA	
CN(Cc1ccoc1)Cc1ccc2nsnc2c1	1506411854	LKRJEWQDQNFEGG-UHFFFAOYSA-N	259.334	2.916	0	50	CFAA	
Cc1nc(-c2ccc(F)c(C)c2)c2cnn(C)c2n1	1506408853	XZAXTXLWXVIHGK-UHFFFAOYSA-N	256.284	2.786	0	50	CFAA	
CCCO[C@@H]1CCCN(c2ncc(CCC)cn2)C1	1529171992	BRVYPDCPDPUBOK-CQSZACIVSA-N	263.385	2.825	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C	6746486	NDKKNLMXSBOCBZ-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
CCOC(=O)c1cn2c(C)ccc(Br)c2n1	15021066	MCVBSXMGJRXQSJ-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	in-vitro
C[C@@]1(CO)CCC[C@H]1Nc1nnc(C(F)(F)F)s1	154903549	XHEOLPRAQKZSON-MUWHJKNJSA-N	281.303	2.520	0	50	CFAA	
CC(C)Cc1ccc([C@H](C)C(=O)OC[C@H](C)O)cc1	792076126	VUCGZWWOXKSFFZ-STQMWFEESA-N	264.365	2.913	0	50	CFAA	
Cc1nc(NCc2n[nH]c3c2CCC3)c2ccsc2n1	1772701568	OBAAKJKDDRPVLV-UHFFFAOYSA-N	285.376	2.824	0	50	CFAA	
CC[C@@H](C(=O)Nc1ccccc1C)n1c(C)cc(C)nc1=O	11903274	NRIAVXFOIGUGDN-HNNXBMFYSA-N	299.374	2.758	0	50	CFAA	
COc1ccccc1/C=C/CN1C[C@H](C)O[C@@H](C)C1	13125074	WKQVWNKIOLJFHO-AJKRIUKHSA-N	261.365	2.818	0	50	CFAA	
O=C(Cc1ccccc1)N1CCC[C@H](CN2CCCC2)C1	19794733	GKFMEHOUCUCLBC-QGZVFWFLSA-N	286.419	2.564	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1	2169559	PHOIDJGLYWEUEK-CQSZACIVSA-N	276.380	2.786	0	50	CFAA	in-vitro
c1ccc2c(-c3nc(-c4cnccn4)no3)ccnc2c1	225529032	ASDVMSDSPCHQQN-UHFFFAOYSA-N	275.271	2.742	0	50	CFAA	
CCC[C@H]1CN(Cc2cc(CC(C)C)[nH]n2)C[C@@H]1C(=O)O	248195393	OVPLNNSHILEWSB-WFASDCNBSA-N	293.411	2.541	0	50	CFAA	
CCc1ncc(NC(=O)N[C@@H](c2ccccn2)C2CC2)cn1	930491015	KMSYSFBCGKJMTD-OAHLLOKOSA-N	297.362	2.707	0	50	CFAA	
CN(C)Cc1cc(O[C@@H]2CCN(CC(C)(C)C)C2)ccn1	886071972	JWAAQOOJMOCMAA-MRXNPFEDSA-N	291.439	2.642	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CC[C@@H](O)CC12CCC2	422010489	AFUXQGDOOPLPQY-ZQDZILKHSA-N	277.408	2.719	0	50	CFAA	
CC(C)n1cnnc1CN(C)[C@@H]1CCC(C)(C)C1	430209602	WXJMRZPSGCWGPB-GFCCVEGCSA-N	250.390	2.870	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)[C@@H]1C[C@@H]1C1CCCCC1	952875968	WLDMVGAQFBUFSC-ZIAGYGMSSA-N	275.396	2.859	0	50	CFAA	
COc1cccc(-c2nn3c(C(C)C)nnc3s2)c1	4487467	SNCWVADQMQVFDD-UHFFFAOYSA-N	274.349	2.985	0	50	CFAA	
Cc1c(NC(=O)CCCC(F)(F)CO)c[nH]c2nccc1-2	2325805542	PVIYWVFFSACNNN-UHFFFAOYSA-N	297.305	2.559	0	50	CFAA	
CC[C@@H](C(=O)N1CCC(C(=O)OC)CC1)c1ccccc1	31725	OIFJXLVTOPPYEK-OAHLLOKOSA-N	289.375	2.592	0	50	CFAA	
O=C(O)C(NC(=O)c1ccccc1)=C1CCCCC1	83207	GERDCIGNBPOJAD-UHFFFAOYSA-N	259.305	2.719	0	50	CFAA	
CC(=O)c1cnc2c(-c3ccccc3)cnn2c1C	208622	NILLIEMYRQWVIQ-UHFFFAOYSA-N	251.289	2.907	0	50	CFAA	
COc1ccc(Cl)cc1S(=O)(=O)N1CCCCC1	218783	HGLCGKRBWOSYLS-UHFFFAOYSA-N	289.784	2.523	0	50	CFAA	
Nc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1	293451	HZNCNTSMTYTUSA-UHFFFAOYSA-N	250.305	2.704	0	50	CFAA	
O=C1C2=C(SCCS2)C(=O)N1c1ccc(Cl)cc1	300678	KPIARULIKZRKOJ-UHFFFAOYSA-N	297.788	2.905	0	50	CFAA	
Cc1ccc(NC(=S)NC[C@H]2CCCO2)c(C)c1	307218	GEEGLENKYRHTES-GFCCVEGCSA-N	264.394	2.769	0	50	CFAA	
CCN(CC)C(=O)Nc1cc(OC)ccc1OC	395387	OSRYLDAZYSORTF-UHFFFAOYSA-N	252.314	2.578	0	50	CFAA	
Cc1cc(Br)ccc1C(=O)CCC(=O)O	2579868	QBAFDTBWFLFGDS-UHFFFAOYSA-N	271.110	2.805	0	50	CFAA	
CCOCCCNC(=O)Nc1ccc(Cl)cc1	2890768	STHDYULWJPVKEK-UHFFFAOYSA-N	256.733	2.888	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C[C@H](C(=O)O)[C@@H]2CCCO2)c1	3191752	MFUTVRUMCVMZMZ-KBPBESRZSA-N	291.347	2.512	0	50	CFAA	
O=C(O)C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CCCO1	4713962	USWZPLBPAXESKJ-VXGBXAGGSA-N	297.738	2.548	0	50	CFAA	
CC(C)c1cc(C(=O)O[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)n[nH]1	247426244	VQCLAVCQQDRRCC-OASPWFOLSA-N	278.352	2.503	0	50	CFAA	
CC(C)c1ocnc1-c1nc(CC2CCN(C)CC2)no1	67975675	BTFFCEWAXYUVSW-UHFFFAOYSA-N	290.367	2.732	0	50	CFAA	
COCC[C@H]1CN(Cc2c[nH]c3ccc(C)cc23)CCO1	67833395	QBSTYCCRPDMYTL-HNNXBMFYSA-N	288.391	2.714	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc2C1)c1ccc2c(c1)OCO2	60392117	MEHDUCUDPKHRCV-OAHLLOKOSA-N	295.338	2.703	0	50	CFAA	
O=C1CCC[C@H](c2ccc(Br)cc2)N1	118280823	SFPGNDANMWJZEN-SNVBAGLBSA-N	254.127	2.790	0	50	CFAA	
Cc1cc(Cc2nc(C3CC3)nn2-c2ccncc2C)on1	65469054	DPLIPEGMLVPIEE-UHFFFAOYSA-N	295.346	2.735	0	50	CFAA	
Cc1ccc(NCCNC(=O)Nc2ccc(C)c(C)c2)nn1	65364302	WYHICWZRJDIQHD-UHFFFAOYSA-N	299.378	2.635	0	50	CFAA	
CCc1nc(CNC[C@H]2CSCCS2)cs1	129892991	WMPOTTWLSVHFBF-JTQLQIEISA-N	274.480	2.644	0	50	CFAA	
C[C@@H](C(=O)NCc1ccc(-n2ccnc2)nc1)C(C)(C)C	363224124	QIHKGMKUENLTSR-LBPRGKRZSA-N	286.379	2.566	0	50	CFAA	
CCN(Cc1ccc2[nH]ccc2c1)C(=O)NC1CC1	252539499	ODFAANSJHSRMJX-UHFFFAOYSA-N	257.337	2.862	0	50	CFAA	
Cc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2C	72117884	OVXDIFGCYOUSFX-LBPRGKRZSA-N	255.321	2.511	0	50	CFAA	
Cc1nn(CC(=O)NCc2ccccc2F)c(C)c1Cl	4770272	SYZMHBRECQNZOT-UHFFFAOYSA-N	295.745	2.609	0	50	CFAA	
O=C(OC1COC(c2ccccc2)OC1)c1ccccc1	71772469	IRHBCJDINZAJFF-UHFFFAOYSA-N	284.311	2.958	0	50	CFAA	
COC(C)(C)CCC[C@H](C)CCNC[C@H]1COCCO1	32593128	LAWRPDCZPOXVBA-GJZGRUSLSA-N	287.444	2.613	0	50	CFAA	
O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@H]1C1CC1	363384967	RWVQITCNYREAOR-KRWDZBQOSA-N	295.386	2.816	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1c(C)cc(C)cc1C	29451	PHPZLCWGEQFFHJ-GFCCVEGCSA-N	255.383	2.689	0	50	CFAA	
Cc1occc1C(=O)Nc1cccc(-c2nnc(C)n2C)c1	378218619	QSVTUXGUAFRNMC-UHFFFAOYSA-N	296.330	2.944	0	50	CFAA	
Cc1nnc(CN2CCCC[C@H]2CCN2CCCC2)s1	72462853	CXEQBOBLOIHLMK-AWEZNQCLSA-N	294.468	2.687	0	50	CFAA	
NCCCCCC(=O)OCc1ccccc1Cl	48634996	ZRALVEIJDKBADP-UHFFFAOYSA-N	255.745	2.902	0	50	CFAA	
Cc1cccc(C)c1OC1CN(C(=O)c2ccccn2)C1	82099523	HWTNVMUWZRHEFP-UHFFFAOYSA-N	282.343	2.602	0	50	CFAA	
Cc1nc(-c2ccc3[nH]c4c(c3c2)CCCC4)n(CCO)n1	91914537	WGAKJYQNFAKUBX-UHFFFAOYSA-N	296.374	2.606	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1[C@H]1CC(=O)Nc2nc(N)ccc21	91519361	LTMUGJYHNYQYKR-LBPRGKRZSA-N	299.378	2.532	0	50	CFAA	
c1ccc2c(c1)CC(Cc1nc([C@H]3CCOC3)no1)C2	96180760	GJDWAJRYUPJBJN-AWEZNQCLSA-N	270.332	2.531	0	50	CFAA	
Cc1cccc(CN(Cc2cocn2)Cc2cocn2)n1	244898786	ZBNDQOVJVJPRHW-UHFFFAOYSA-N	284.319	2.568	0	50	CFAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCCN(C2CCCC2)CC1	253618386	AXWQNAYIXZSWKE-ZOBUZTSGSA-N	290.451	2.900	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)c1ncoc1C)C1CC1	534650521	GDHAQVXDROFUIM-CQSZACIVSA-N	271.320	2.568	0	50	CFAA	
O=C(C[C@@H]1CCOC1)N1CCC(Cc2ccccc2)CC1	362671777	LTBAJTVQIZCNED-KRWDZBQOSA-N	287.403	2.894	0	50	CFAA	
O[C@H]1C[C@@H]2CN(CCCCc3ccccc3)C[C@@H]2C1	1775982679	NTXQNVYGRURXIJ-FVQHAEBGSA-N	259.393	2.712	0	50	CFAA	
CN1CCC[C@H](N[C@H]2CCCOc3ccccc32)C1	675768662	ZTAQURGHGIAELD-ZFWWWQNUSA-N	260.381	2.584	0	50	CFAA	
Cc1nncn1CCN1CC[C@H](c2cccc(Cl)c2)C1	670441172	MOWZZNKXSWNKLK-AWEZNQCLSA-N	290.798	2.729	0	50	CFAA	
COc1cc(CN(C)c2cc(C)nc(C3CC3)n2)sn1	1548524581	OLWZIFITVLDMGF-UHFFFAOYSA-N	290.392	2.764	0	50	CFAA	
Cc1cc2cc(NC(=O)C3(N)CCCC3)ccc2o1	952986762	AYRQCDFQMSCWCT-UHFFFAOYSA-N	258.321	2.951	0	50	CFAA	
Nc1ccc(Cl)c(I)c1	71618592	AWJWTZAGRWNBFC-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	in-vitro
CCCNC(=O)c1ccc(Br)cc1OCC	65337023	DASNDQXNTVWQBD-UHFFFAOYSA-N	286.169	2.988	0	50	CFAA	in-vitro
COC1(CN(C)Cc2ncc[nH]2)CCCCCC1	1462157768	NOFBLXQQLWDJMP-UHFFFAOYSA-N	251.374	2.581	0	50	CFAA	
CN(C(=O)/C=C/c1ccccc1Cl)C1CCNCC1	269134673	PVKLARPLRCNVLP-VOTSOKGWSA-N	278.783	2.564	0	50	CFAA	
C[C@H](O)CN1CCN(CC[C@H](C)c2ccccc2)[C@@H](C)C1	408515555	BRLQJCNQEKRTJM-ULQDDVLXSA-N	290.451	2.567	0	50	CFAA	
CC[C@@H](C)[C@H](C(=O)OCc1ncnn1C)c1ccccc1	170594651	NPGQQQALVNXHQU-DOMZBBRYSA-N	287.363	2.688	0	50	CFAA	
CCCc1nc(CN[C@H]2CCC[C@@]2(C)CO)cs1	170607223	QRUGONRZGVJHGI-JSGCOSHPSA-N	268.426	2.736	0	50	CFAA	
O=C(OCCCc1cn[nH]c1)c1ccc(Cl)cc1F	748496583	ANHRDCPTYOOSLS-UHFFFAOYSA-N	282.702	2.992	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@@H]2C[C@H]2c2cnc[nH]2)C1	585131815	HAQAFKYWHAYONC-JHJVBQTASA-N	293.436	2.647	0	50	CFAA	
CN(Cc1ccncc1)Cc1c[nH]nc1C(C)(C)C	195561975	WYVDQOJTSNRCNQ-UHFFFAOYSA-N	258.369	2.734	0	50	CFAA	
O=C(O)[C@H](c1cccnc1)N1CC[C@@H](Cc2ccccc2)C1	568059929	LYUVNIUUZIIGSE-RDJZCZTQSA-N	296.370	2.772	0	50	CFAA	
Cn1cnc(CN2CC[C@@H](C(F)(F)F)C3(CCC3)C2)c1	660485928	GXSQGSUKSIBAEJ-GFCCVEGCSA-N	287.329	2.975	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCNCC3)c1	70252033	ALTHZMMQMYXMQG-AWEZNQCLSA-N	258.365	2.632	0	50	CFAA	
O=S(=O)(O)c1ccc(SCc2ccccc2)nc1	2027574	UMKKNGSOOFISJQ-UHFFFAOYSA-N	281.358	2.621	0	50	CFAA	
Cc1ncsc1CCNC(=O)c1ccc2[nH]ccc2c1	215251300	HCGCOJNFGSNPJO-UHFFFAOYSA-N	285.372	2.905	0	50	CFAA	
C=CC(=O)N[C@]1(C(F)(F)F)CCc2ccccc21	1875366628	CHKIMOTYMXLTKW-GFCCVEGCSA-N	255.239	2.693	0	50	CFAA	
CC(C)n1cc(CN2CCC[C@H](CCC(=O)O)C2)cn1	232775228	GYGWNWPVKYUCBY-CYBMUJFWSA-N	279.384	2.541	0	50	CFAA	
CCOC(C)(C)C(=O)N[C@H](c1cccc(C)n1)C1CC1	1772803897	PKZWPXJRRQWJOQ-AWEZNQCLSA-N	276.380	2.772	0	50	CFAA	
Cc1cc(=O)c2ccc(Br)c(C)c2[nH]1	36075637	ZBMQLNRKZDXRPA-UHFFFAOYSA-N	252.111	2.907	0	50	CFAA	in-vitro
CCN1CCC[C@H]1CNC(=O)C12CC3CC(CC(C3)C1)C2	5019677	MWRYYURFNBRCQG-KUNBBXKYSA-N	290.451	2.803	0	50	CFAA	
CCN1CCC(NC(=O)c2csc3c2CCCC3)CC1	16602594	VUAYXZYXSOWTOB-UHFFFAOYSA-N	292.448	2.841	0	50	CFAA	
Cc1[nH]c2ccccc2c1Cc1nc(-c2ncccn2)no1	19227108	NPALAAQEIVXORK-UHFFFAOYSA-N	291.314	2.907	0	50	CFAA	
CCc1nc(C)c(C(=O)N(C)Cc2nc3ccccc3o2)o1	19608199	CUMJRBQTHREMTH-UHFFFAOYSA-N	299.330	2.959	0	50	CFAA	
CCc1ccc(-c2nccn2C[C@@H]2CN(C)CCO2)s1	1857714089	LDZJZPACGSNZIZ-LBPRGKRZSA-N	291.420	2.505	0	50	CFAA	
COCC(C)(C)Cn1ccnc1-c1cccc2ccnn12	1857720328	OZZAWDLHOFVICX-UHFFFAOYSA-N	284.363	2.870	0	50	CFAA	
Cc1cc(CC(=O)Nc2ccc(C(=O)O)c(Cl)c2)no1	225484147	JOXDITYVICMNAP-UHFFFAOYSA-N	294.694	2.516	0	50	CFAA	
O=C(NCc1ccccn1)C12CC3CC(CC(C3)C1)C2	3879100	SANBFZGNRVMYPL-UHFFFAOYSA-N	270.376	2.914	0	50	CFAA	
O=C(O)c1cc(-c2ccc(Br)cc2)on1	11801830	MLMNGXLPBJRYFI-UHFFFAOYSA-N	268.066	2.802	0	50	CFAA	in-vitro
CCOC(=O)c1ncc(C(F)(F)F)cc1Cl	12336316	COMQYNZHBCNPNW-UHFFFAOYSA-N	253.607	2.931	0	50	CFAA	in-vitro
Cc1nocc1CN1CC[C@@]2(CC(=O)c3ccccc3O2)C1	660804775	VWLYPHOSVWEPJE-QGZVFWFLSA-N	298.342	2.593	0	50	CFAA	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1	29612	TWIKMUQJCJPICO-UHFFFAOYSA-N	279.336	2.646	0	50	CFAA	
COc1cc(-c2ccc3c(c2)CCC(=O)N3)ccn1	1240255607	BNRXBPXFPPLFJR-UHFFFAOYSA-N	254.289	2.642	0	50	CFAA	
CC(C)c1nc([C@@H]2CCCN2C[C@H]2CCCCO2)no1	248205009	ZIYKBCVFRRYYKV-OLZOCXBDSA-N	279.384	2.899	0	50	CFAA	
CC[C@H](NC(=O)[C@]1(F)CCCOC1)c1ccccc1OC	1875284895	SYNIAQAPIZMNQW-BBRMVZONSA-N	295.354	2.781	0	50	CFAA	
C[C@H]1CCN(CC(=O)Nc2cccc3ncccc23)[C@@H]1C	1875262786	UYBQYSOFROZHOT-QWHCGFSZSA-N	283.375	2.904	0	50	CFAA	
Cc1cc(COc2ccc(C=O)cc2)oc1C(=O)O	36811011	NBILDENICBXFLK-UHFFFAOYSA-N	260.245	2.678	0	50	CFAA	in-vitro
Cn1cnc2c(NCCC3(c4ccccc4)CC3)ncnc21	895436281	ONYFUGNOKLIGDY-UHFFFAOYSA-N	293.374	2.897	0	50	CFAA	
CC[C@]1(O)CCCN(C(=O)c2cc(Cl)c(O)cc2C)C1	1775998986	MBDUFYIOBFVEKD-HNNXBMFYSA-N	297.782	2.731	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)N1CC[C@@H](c2ccon2)C1	1775999110	OFCNFWMGYUSOFR-GFCCVEGCSA-N	290.750	2.887	0	50	CFAA	
CC(C)C[C@H](NC(=O)c1cncc2sccc12)C(=O)O	1776007391	YKMKEXYACYUBSR-NSHDSACASA-N	292.360	2.525	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2[C@H](C)CCN[C@@H]2C)cc1Cl	261653684	YLLSXLFNVGTHQZ-JTNHKYCSSA-N	280.799	2.765	0	50	CFAA	
COc1cccc(OC)c1CNCc1cccnc1C	657586458	VZMJFZBZWLFXAZ-UHFFFAOYSA-N	272.348	2.697	0	50	CFAA	
OCc1ccc(CNC[C@@H]2CCCCC2(F)F)o1	295054403	FZSYSEGZMOUTNZ-JTQLQIEISA-N	259.296	2.687	0	50	CFAA	
CCc1cnc(N)nc1NCCSC(C)(C)C	95371600	KZNBEDORSDJJPE-UHFFFAOYSA-N	254.403	2.565	0	50	CFAA	
CN(Cc1ncc[nH]1)C[C@H]1CCCCN1Cc1ccccc1	877774540	KPSNERQIXJLPIU-QGZVFWFLSA-N	298.434	2.896	0	50	CFAA	
O=C(C[C@@H]1C[C@@H]2C=C[C@H]1CC2)NCC1(C(=O)O)CC=CC1	2325810080	IWXSGPNYQKYSBV-RDBSUJKOSA-N	289.375	2.516	0	50	CFAA	
CCc1nc(N(C)Cc2ncccn2)c2ccsc2n1	895063819	ZCRRUOMBMUSLJJ-UHFFFAOYSA-N	285.376	2.680	0	50	CFAA	
COc1ccc(CNC(=O)[C@@H](OC)c2ccccc2)cc1	39402	UENVRYISDVSIPF-INIZCTEOSA-N	285.343	2.699	0	50	CFAA	
O=c1c(OCc2ccccc2)c(O)cnn1-c1ccccc1	210487	ASKDGWBKKRFJAK-UHFFFAOYSA-N	294.310	2.517	0	50	CFAA	
COc1ccc(C(=O)Nc2cccc(C)n2)cc1OC	299222	CKNQUMBAYITNCH-UHFFFAOYSA-N	272.304	2.660	0	50	CFAA	
Cc1ccc(SCCNC(=S)NC2CC2)cc1	2346716	VUGOWGXIKNIVNH-UHFFFAOYSA-N	266.435	2.714	0	50	CFAA	
CCc1ncc(C(=O)Nc2ccc(C(=O)O)c(C)c2)s1	225461256	VADDDEADDLBKQX-UHFFFAOYSA-N	290.344	2.964	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCc1cccs1	248155294	VKCZSOYHFAWKHT-HUUCEWRRSA-N	292.448	2.766	0	50	CFAA	
COc1ccc(CN2CCCN(C)CC2)c2ccccc12	22862170	FCGMBXYNCXMLKG-UHFFFAOYSA-N	284.403	2.986	0	50	CFAA	
CCc1cc(C(=O)NCc2ccc(Cl)cc2)no1	20191918	LRDYVKDEJAQKKM-UHFFFAOYSA-N	264.712	2.820	0	50	CFAA	
NC[C@H]1Cc2cccc(-c3ncccc3Cl)c2O1	67688478	PXDQAIUVXXXFPY-SNVBAGLBSA-N	260.724	2.664	0	50	CFAA	
CCCOc1ccc(NC(=O)CN(C)C)cc1Cl	170761654	PNTJCEJAOAYYCO-UHFFFAOYSA-N	270.760	2.629	0	50	CFAA	
CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1	20096265	ZHLITKMICYXDQP-UHFFFAOYSA-N	268.360	2.889	0	50	CFAA	
O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccnc(O)c1	280599540	DVUAIOUZUWNTFI-MQMHXKEQSA-N	286.306	2.602	0	50	CFAA	
C[C@H]1CC(C(=O)N2CC(OC(F)F)C2)C[C@H](C)C1	437555351	IKKSRZGGOPBJPO-RKDXNWHRSA-N	261.312	2.509	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2cc(C=O)c3ccccc32)cc1	153447	OIPHRFQIBIQGJF-UHFFFAOYSA-N	299.351	2.999	0	50	CFAA	biogenic
C[C@@]1(O)N(Nc2ccccc2)C(=O)OC12CCCCC2	1426349	BYFABQVWASMAOJ-AWEZNQCLSA-N	276.336	2.877	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)NCCCOC1CCCCC1	216302904	SWROERAWCBIZCR-UHFFFAOYSA-N	299.802	2.543	0	50	CFAA	
Cc1cc(C)c(C(=O)N2c3ccccc3NC(=O)[C@@H]2C)o1	366340204	VYCDNYZUEOUORD-NSHDSACASA-N	284.315	2.884	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccccc1S[C@@H](C)C(=O)O	236890776	LTBVGTXLEYRNCM-ZJUUUORDSA-N	281.377	2.780	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N[C@]2(C)CCO[C@H]2C)c1	335326466	HVLUDDMHULETDC-XJKSGUPXSA-N	261.365	2.530	0	50	CFAA	
CCc1c(C(=O)N[C@@H]2COc3ccc(F)cc32)ccn1C	335904882	ABTNMSUVJZXJMG-CYBMUJFWSA-N	288.322	2.590	0	50	CFAA	
CC(=O)Nc1nc(C(=O)N2CC(C)(C)[C@H]2C(C)C)cs1	335964806	RJIBLLIEABYITM-LLVKDONJSA-N	295.408	2.608	0	50	CFAA	
CC[C@H](NC(=O)CCCN1CCCCC1)c1nccs1	73859702	GUSUMNOPOJJYEK-ZDUSSCGKSA-N	295.452	2.977	0	50	CFAA	
O=S1(=O)CC[C@@H](CCc2ccc3[nH]ccc3c2)C1	77457135	GOIJTOPKKVYAMF-GFCCVEGCSA-N	263.362	2.535	0	50	CFAA	
O=C(Nc1cnns1)N1CCC[C@H]1c1ccccc1	192363267	ZUVAGUUUZJSETC-NSHDSACASA-N	274.349	2.907	0	50	CFAA	
CN(CC(=O)O)Cc1cccc(OC2CCCC2)c1	263378112	AZCRJVVGLUEEGF-UHFFFAOYSA-N	263.337	2.524	0	50	CFAA	
Cc1nccn1[C@@H](C)C(=O)NCCCOC1CCCCC1	426635497	PSXQWSGIEVEQEK-ZDUSSCGKSA-N	293.411	2.608	0	50	CFAA	
CCc1ccc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)[nH]1	221337566	LMTPXKGRLWAJLT-UHFFFAOYSA-N	294.358	2.693	0	50	CFAA	
CCCc1cc(C(=O)N(C)Cc2ccncc2C)no1	82156398	TZMVNUKFIGIHSW-UHFFFAOYSA-N	273.336	2.603	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CC[C@@H](N)C[C@@H]2C)cc1Cl	237611789	OSBRMCURUYIRPX-UGAQRHAQSA-N	292.810	3.000	0	50	CFAA	
CC[C@]1(C(=O)OC)CC(F)(F)CN1C(=O)OC(C)(C)C	96028426	IKYQSFTUBCZDOP-GFCCVEGCSA-N	293.310	2.584	0	50	CFAA	
CCCn1nc(-c2ccc(Cl)cc2)nc1CCO	96162491	IBFVIIGJEJJVOF-UHFFFAOYSA-N	265.744	2.543	0	50	CFAA	
c1cc2c(cc1-c1nc(C3CCC3)n[nH]1)OCCO2	96151307	ZFYCMUJNJTXOFJ-UHFFFAOYSA-N	257.293	2.510	0	50	CFAA	
COCC[C@@H]1CCCN(C(=O)c2c(C)cccc2OC)C1	243932645	BXHLIRXYGPNFKZ-AWEZNQCLSA-N	291.391	2.892	0	50	CFAA	
Cc1ccc(C(=O)N2CCC(c3ccncn3)CC2)c(F)c1	298238379	IXJVODTURNLUBA-UHFFFAOYSA-N	299.349	2.944	0	50	CFAA	
COc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)O	255186980	AKYIKYLBAYHPIF-UHFFFAOYSA-N	286.209	2.598	0	50	CFAA	
C[C@@H](COc1ccccc1)NCC1(Cn2cccn2)CC1	534590062	BQXLOGHQBOAHTJ-HNNXBMFYSA-N	285.391	2.720	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)c(C)c1	297121625	YTDNXDLVXBPRHA-ZDUSSCGKSA-N	291.391	2.627	0	50	CFAA	
c1ccc(-c2csc(CCN[C@H]3CCOC3)n2)cc1	584904016	NANXJRNSJNTNPC-ZDUSSCGKSA-N	274.389	2.731	0	50	CFAA	
CN1CCCC[C@@H]1CNC(=O)c1sccc1Cl	584890827	HDMFBGQPLZGOKX-SECBINFHSA-N	272.801	2.616	0	50	CFAA	
CCCOC1CCN(C[C@@H](N)c2ccccc2)CC1	584904633	SWSSDVBQQMTKOS-MRXNPFEDSA-N	262.397	2.577	0	50	CFAA	
O=C(O)c1ccc(C(=O)NC[C@H]2CCC[C@H](F)C2)c(F)c1	1548454007	IPAIZNJVINQWJP-ONGXEEELSA-N	297.301	2.782	0	50	CFAA	
O=C(O)[C@H]1CN(c2nc3ccccc3s2)C[C@@H]1C1CC1	1549119467	WEVRJKUCPRPFHF-MNOVXSKESA-N	288.372	2.843	0	50	CFAA	
CC(C)n1ccc2cc(C(=O)NCCn3ccnc3)ccc21	888105580	USWMFMDSHHFOHG-UHFFFAOYSA-N	296.374	2.849	0	50	CFAA	
CC(C)(C)[C@H]1CN(C(=O)c2nccnc2N)c2ccccc21	277847775	CIJKBBOYMQPCKI-LBPRGKRZSA-N	296.374	2.849	0	50	CFAA	
Cc1ccc2cc(C(=O)NCc3nnc(C4CC4)o3)[nH]c2c1	186912211	GESRLQRVSKYVIK-UHFFFAOYSA-N	296.330	2.667	0	50	CFAA	
O[C@@H](CN1CCN(c2cccs2)CC1)C1CCCCC1	191352179	RMPVDZACPHZULK-HNNXBMFYSA-N	294.464	2.811	0	50	CFAA	
CCn1c(CN2CC(OCC(F)F)C2)nc2ccccc21	560608727	LBEKCWOTARTJJZ-UHFFFAOYSA-N	295.333	2.522	0	50	CFAA	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N[C@@](C)(CN)C(C)C	569567670	VNCCAHYSGQVCKP-AIANPOQGSA-N	298.471	2.850	0	50	CFAA	
CCn1cnc(Cl)c1CNCc1cccs1	952848138	CBZAHLQIVWDZBW-UHFFFAOYSA-N	255.774	2.908	0	50	CFAA	
O=Cc1ccc(C#CC#Cc2ccc(C=O)cc2)cc1	196817221	FKXMXNDETYDIBZ-UHFFFAOYSA-N	258.276	2.715	0	50	CFAA	
CSCCn1ccnc1-c1ccncc1Cl	1875240863	IPECHOOWOYRDFD-UHFFFAOYSA-N	253.758	2.962	0	50	CFAA	
O=C(Nc1cncc(F)c1)c1ccc(Cl)cn1	336038588	WDOJEBOUNZHIQC-UHFFFAOYSA-N	251.648	2.521	0	50	CFAA	
Cc1ncc(-c2nccn2-c2ccc3c(c2)COC3)cn1	1772819327	JBUYUWWVJXQGAC-UHFFFAOYSA-N	278.315	2.668	0	50	CFAA	
O=C(Nc1ccsc1)[C@H]1CC(=O)N(C2CCCCC2)C1	605526451	NGVVDNMIEPLMMI-NSHDSACASA-N	292.404	2.868	0	50	CFAA	
COc1ccc(NC(=O)OC(C)(C)C)cc1C(=O)O	2540074	UKUJDZZBRAEBHX-UHFFFAOYSA-N	267.281	2.740	0	50	CFAA	in-vitro
CCN1C[C@@H](c2nc(Cc3cc(C)ccc3C)no2)CC1=O	225590234	PSYYBYWPFCPXDP-AWEZNQCLSA-N	299.374	2.613	0	50	CFAA	
O=S(=O)(CCc1cccnc1)c1ccc(Cl)cc1	225685413	VQZLZYARGMQYHL-UHFFFAOYSA-N	281.764	2.751	0	50	CFAA	
COc1ccc(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	4197475	QMAXCKLCCMYNSM-VXGBXAGGSA-N	291.347	2.833	0	50	CFAA	
Cc1ccc(CCCCC(=O)N2CC[C@H](C(=O)O)C2)cc1	237702234	QIXWNPQMIZWXST-HNNXBMFYSA-N	289.375	2.641	0	50	CFAA	
Cn1nc2c(c1NC(=O)[C@@H]1CC13CCCCC3)CCC2	335884136	RBXSECHYQIOFOM-LBPRGKRZSA-N	273.380	2.818	0	50	CFAA	
CN1CCC[C@@H](N(C)C(=O)C(C)(C)c2cccc(F)c2)C1	265975306	MGXSPVOUHOVTMY-OAHLLOKOSA-N	292.398	2.656	0	50	CFAA	
CN1CCC(N(Cc2ccc(F)cc2)C(=O)C2CC2)CC1	1142677534	AZBODOQLFWIUJE-UHFFFAOYSA-N	290.382	2.659	0	50	CFAA	
c1cc2sc(CNc3ccnc(C4CC4)n3)nc2cn1	952993537	IKYSYJKADDJRBZ-UHFFFAOYSA-N	283.360	2.971	0	50	CFAA	
COc1cccc(CNCCCNc2cccc(F)c2)n1	1875262507	BDVMXZUEZMRDRW-UHFFFAOYSA-N	289.354	2.821	0	50	CFAA	
Cc1cc(C(=O)NCC2CC2)c2cc(F)ccc2n1	1875312976	DXIOHXOZNJEUAK-UHFFFAOYSA-N	258.296	2.822	0	50	CFAA	
C[C@H](CC[C@H]1CC1(Cl)Cl)NCCn1ccnc1	888098221	DIQDWIMYXSMTPD-MNOVXSKESA-N	276.211	2.835	0	50	CFAA	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1Cc2cccnc2C1	1773397078	CYMHVRXSRAJVPF-SWLSCSKDSA-N	278.355	2.774	0	50	CFAA	
Cc1scc(C(=O)O)c1NC(=O)N(C)CC(C)C	1775997686	JWGVDXDEXJSQMK-UHFFFAOYSA-N	270.354	2.874	0	50	CFAA	
c1nc(CN2CCC3(CCOCC3)CC2)cs1	367069038	SKFFUZXVKKDPKC-UHFFFAOYSA-N	252.383	2.536	0	50	CFAA	
Cc1cc(-c2nnc3n2CC[C@@H](C(C)(C)C)CC3)nn1C	2100483105	RIXRAMTZLIRDBL-LBPRGKRZSA-N	287.411	2.986	0	50	CFAA	
COC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1	4275323	NIGXAXIRUWJIHQ-UHFFFAOYSA-N	278.333	2.677	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1)c1nc(C2(N)CC2)no1	905326551	QOAVNVMBPFPWSK-QMMMGPOBSA-N	279.727	2.811	0	50	CFAA	
COc1ccc(C)cc1NS(=O)(=O)Cc1ccccc1	30276	MUARPOZTHAXBOK-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
COc1ccccc1C(=O)N1CCN(c2ccccc2)CC1	290252	OZYYQZIFQGRLNS-UHFFFAOYSA-N	296.370	2.658	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N1C[C@@H](C)O[C@H](C)C1	397107	DAZJRZBICONGQO-VXGBXAGGSA-N	278.352	2.645	0	50	CFAA	
CCOC(=O)c1cc(Br)c(Br)o1	399969	QLZGPQXXFBJHFW-UHFFFAOYSA-N	297.930	2.981	0	50	CFAA	biogenic
CCOc1ccc(NC(=O)C[C@H](C)CC(=O)O)cc1	463876	MEVIOLVBUXGSQV-JTQLQIEISA-N	265.309	2.525	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(N)=O	476149	GOMVJXJPIOTSAW-OAHLLOKOSA-N	298.342	2.582	0	50	CFAA	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCO1	1054275	ZMDVYRQLOGAPCH-SNVBAGLBSA-N	259.227	2.823	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccncc1)CC(=O)N2	1069586	PTOMLSRRCVYJTE-LLVKDONJSA-N	284.315	2.573	0	50	CFAA	
Cc1nc(N[C@@H](CC(C)C)c2ncnn2C)nc(C)c1C	2356134425	MFTISBFRMNIUBP-ZDUSSCGKSA-N	288.399	2.730	0	50	CFAA	
O=C(O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	2570531	BNADDMQVCIRZBW-UHFFFAOYSA-N	264.590	2.705	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccc(F)cc1	2572724	KEGMJLZICKHWIR-LBPRGKRZSA-N	297.326	2.736	0	50	CFAA	
Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)nc1	6698924	MITSWDZAUHWZLQ-UHFFFAOYSA-N	271.276	2.763	0	50	CFAA	
COc1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1	6706533	WMHCPZRFTMVRJI-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CCc1cc(-c2nc(C(C)(C)NC(C)=O)no2)oc1CC	134766816	PGZPTQILZJXKEV-UHFFFAOYSA-N	291.351	2.826	0	50	CFAA	
Cc1ccc(C)c(N2CCN(Cc3[nH]cnc3C)CC2)c1	23281226	XFJQUIGSMCTGMS-UHFFFAOYSA-N	284.407	2.657	0	50	CFAA	
OC[C@@]1(CCc2ccccc2)CCCN(c2ncccn2)C1	67688509	RSWPNOQDZKTQAS-GOSISDBHSA-N	297.402	2.688	0	50	CFAA	
COC(C)(C)c1noc(-c2csc([C@@H]3CCCO3)n2)n1	349648372	KHKMULGXWMDQCK-VIFPVBQESA-N	295.364	2.926	0	50	CFAA	
Cn1ccnc1-c1cc(O)cc(CC[C@H]2CCCCN2)c1	67818559	HSRLUKQEGMZDAK-OAHLLOKOSA-N	285.391	2.867	0	50	CFAA	
COCCn1cc(NC(=O)/C(F)=C/C2CCCCC2)cn1	253419286	GKMKJAZFKHWABO-ZROIWOOFSA-N	295.358	2.902	0	50	CFAA	
C[C@H](O)CNC(=O)Nc1cc(Cl)c(Cl)cc1F	281274979	CNWKHMIZWOWTGK-YFKPBYRVSA-N	281.114	2.635	0	50	CFAA	
Cc1nc(=NCc2ccc3c(c2)nc(C2CC2)n3C)s[nH]1	328598340	LNJFRPKOFQQWSP-UHFFFAOYSA-N	299.403	2.645	0	50	CFAA	
CC(=O)NCc1ccc(-c2ccc(-n3cccn3)cc2)nc1	215726947	UYDWNQIAVZUVEL-UHFFFAOYSA-N	292.342	2.570	0	50	CFAA	
C=CC(=O)N(C[C@H]1CCCO1)C1CCC(C)CC1	328600583	YVBOEFODEWCUMB-JXQTWKCFSA-N	251.370	2.759	0	50	CFAA	
O=C(Cc1ccoc1)N[C@H](Cc1ccccc1)C1CC1	125463286	RTCKBKKJQUCIKT-MRXNPFEDSA-N	269.344	2.960	0	50	CFAA	
CCOc1ccc(-c2ccc(CN3CC[C@@H](O)C3)o2)cc1	215043893	IXMXZFONSQBTLA-CQSZACIVSA-N	287.359	2.912	0	50	CFAA	
CC(=O)Nc1ccc(Cl)cc1I	34469830	VBYALUAKDKTFRL-UHFFFAOYSA-N	295.507	2.903	0	50	CFAA	
O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H](OCC2CC2)C1	364450651	XTSRBQVNPKOHOD-CQSZACIVSA-N	299.374	2.594	0	50	CFAA	
NC1(C(=O)N2CCC[C@@H](CCc3ccccc3)C2)CCC1	71761409	XZMFRDFUVZCKGF-INIZCTEOSA-N	286.419	2.739	0	50	CFAA	
COC(=O)c1cc2c(=O)n(C3CCCC3)ccc2nc1C	36358155	LOHYOGYVSFCRRV-UHFFFAOYSA-N	286.331	2.607	0	50	CFAA	
c1cnc2c(c1)CC[C@H](NCc1noc3c1CCCC3)CC2	606445945	XORNOKUXDCYJEB-AWEZNQCLSA-N	297.402	2.986	0	50	CFAA	
O=C(O)c1nc2cccc(Br)c2s1	40448836	UUHPYSFOZUWXIC-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	
CCc1cc(NC(=O)C2[C@@H]3CCCC[C@@H]23)nc(C)n1	176014019	JBBDZLJQZFYZHL-VXGBXAGGSA-N	259.353	2.722	0	50	CFAA	
CCCOc1ccc2cc(S(=O)(=O)NC)ccc2c1	41105637	HXBNKLUMSVCDIH-UHFFFAOYSA-N	279.361	2.537	0	50	CFAA	
CCc1nc(C)sc1C(=O)N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1CC	222446326	LNYGIGKLNFQGLA-LYIQGSDWSA-N	294.420	2.557	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(F)c(Cl)c1)C1CC(O)C1	222509663	OIGKZOXPHHODCM-ZPPKWKGLSA-N	285.746	2.758	0	50	CFAA	
COc1cc(-c2cc(F)cc(Cl)c2)nc(N)n1	234925843	KSFSLCQFYNRPNS-UHFFFAOYSA-N	253.664	2.527	0	50	CFAA	
Cc1ccc(Cl)c(NC(=O)NC2(C(N)=O)CCCC2)c1	95517965	FLUXBFVAFIKXKT-UHFFFAOYSA-N	295.770	2.568	0	50	CFAA	
Cc1ccc2ncccc2c1-c1cnc2ncnn2c1	426643044	TZDXCEHJKYVLBC-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1[C@@H]1CC(=O)Nc2nc(N)ccc21	91519360	LTMUGJYHNYQYKR-GFCCVEGCSA-N	299.378	2.532	0	50	CFAA	
Cc1c(CN2C[C@H]3CC[C@@H](C2)NC3)oc2ccccc12	97217499	KMOYPNJLRQBNNZ-KBPBESRZSA-N	270.376	2.925	0	50	CFAA	
CC(=O)c1ccc(NC(=O)N[C@H]2CCSC2)cc1	95511717	JMVUDVOZLMUXAT-LBPRGKRZSA-N	264.350	2.516	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1C[C@H]1CCCCO1	95374094	ZWGSADAWAVBKQQ-CYBMUJFWSA-N	257.333	2.879	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)c1ccc(COC)s1	97601128	LHDFPDMRCIFTGY-LLVKDONJSA-N	283.393	2.536	0	50	CFAA	
Cc1nc(C2CCN(Cc3ccc(Cl)o3)CC2)n[nH]1	92736590	HXIONGBZOCSAFR-UHFFFAOYSA-N	280.759	2.739	0	50	CFAA	
Cc1ccccc1OCc1nc2cc(F)ccc2c(=O)[nH]1	181366659	KRVVZKKAPDYBBK-UHFFFAOYSA-N	284.290	2.950	0	50	CFAA	
NCC1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC1	297340309	YJVXXQWRAAYWOV-UHFFFAOYSA-N	292.810	2.569	0	50	CFAA	
Clc1ccc2c(c1)CN(C[C@H]1CCCOC1)CCO2	252510106	ZBLQPZZJSPRXBX-GFCCVEGCSA-N	281.783	2.961	0	50	CFAA	
CCCN(CCOC)C(=O)N[C@@H](C)c1ccc(O)cc1	534580956	PRSPOSGGMPTANK-LBPRGKRZSA-N	280.368	2.521	0	50	CFAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1cncn1C	277803492	VUQKWHMRPVSGJH-ZDUSSCGKSA-N	285.391	2.906	0	50	CFAA	
CCc1ocnc1C(=O)N(C)Cc1cc(C(C)C)on1	299800605	HQHIPRCWAVWSGA-UHFFFAOYSA-N	277.324	2.621	0	50	CFAA	
CCC[C@H](NC(=O)CCC(F)(F)F)c1nccn1C	299781784	UXEBQUJRTRMBBB-VIFPVBQESA-N	277.290	2.720	0	50	CFAA	
Cc1csc2c(=O)n([C@H](C)c3cccnc3)cnc12	584894386	OJIPDFLIFSQSGE-SNVBAGLBSA-N	271.345	2.771	0	50	CFAA	
Cc1nc(CN2CCC3(CCc4ccccc43)CC2)n[nH]1	670468429	OSECNZLPLYWCIB-UHFFFAOYSA-N	282.391	2.593	0	50	CFAA	
NC(=O)c1ccc(CCOCc2ccccc2)cc1	77458848	PGNYKBJSBQEEPI-UHFFFAOYSA-N	255.317	2.545	0	50	CFAA	
CN(C)CC[C@H]1CCN(c2ncnc3ccc(F)cc23)C1	895332033	YYPBUXVEOYVVKE-LBPRGKRZSA-N	288.370	2.547	0	50	CFAA	
COC(=O)[C@@H](C)c1ccc(NC(=O)c2c[nH]cc2C)cc1	408521207	LNEUBUTVPZPYTN-NSHDSACASA-N	286.331	2.852	0	50	CFAA	
Cc1csc(CNC(=O)NCCC[Si](C)(C)C)n1	408522567	BIHSWGWMGURESY-UHFFFAOYSA-N	285.489	2.979	0	50	CFAA	
CC[C@H](C)c1nc(Cc2nncn2-c2ccccc2)no1	278188202	VTEHTKBSJUMLEZ-NSHDSACASA-N	283.335	2.755	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2C)c(C)c1C	170630045	PQEPFEUJYXAGPM-LLVKDONJSA-N	297.420	2.875	0	50	CFAA	
COc1cccc(CNc2ccc(-n3ccnc3C)nc2)n1	170610373	AAHUIRWPBOKWMR-UHFFFAOYSA-N	295.346	2.591	0	50	CFAA	
Cc1ccc([C@H](NC[C@@]2(O)CCOC2)C2CCCC2)o1	578348326	FSIBUBUPVZLLMP-CVEARBPZSA-N	279.380	2.560	0	50	CFAA	
CC(C)(CC(=O)N1CC[C@](C)(c2ccccc2)C1)C(=O)O	579435732	OJWYTCLEKHOPKH-KRWDZBQOSA-N	289.375	2.678	0	50	CFAA	
Cc1cnccc1CNC(=O)N(C)[C@@H](C)c1ccccn1	188277218	VQGVPSXQLRUUGM-ZDUSSCGKSA-N	284.363	2.688	0	50	CFAA	
CC(C)N[C@H]1CCCN(C(=O)c2ccc3cccnc3c2)C1	639636093	XMFCNEVWFIVKNZ-INIZCTEOSA-N	297.402	2.837	0	50	CFAA	
O=C1CCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)[C@@H](C2CC2)C1	585126059	MXFKLLXXRDLHBM-ATVPRXPUSA-N	275.392	2.783	0	50	CFAA	
C[C@H](NCc1cc2ccccc2n(C)c1=O)c1ccoc1	562343013	NNZINUGWMQCING-LBPRGKRZSA-N	282.343	2.982	0	50	CFAA	
O=C(NCCc1ccc(Cl)cc1)N1C[C@H](F)[C@H](F)C1	1615571464	MKFQLLUYJFFSFN-TXEJJXNPSA-N	288.725	2.584	0	50	CFAA	
CCc1nc(CN(C)CCn2ccc3ccccc32)no1	1506423631	GUJASARQYBWJCP-UHFFFAOYSA-N	284.363	2.719	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)C2(Cl)Cl)C1	145927312	JXIGDJHPUNVMQL-LLVKDONJSA-N	294.178	2.760	0	50	CFAA	
CC(C)c1nc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cs1	121867142	BYLZPIKQWPQAJV-TXEJJXNPSA-N	290.388	2.718	0	50	CFAA	
Cc1nc(N2CCCCC2)[nH]c(=O)c1CCC(C)C	18266693	XMDFGCBEVHNCRC-UHFFFAOYSA-N	263.385	2.657	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1Br)[C@@H]1CCCO1	6742267	UTMRLHUPDOZCCL-SKDRFNHKSA-N	298.180	2.746	0	50	CFAA	
CCCOc1cc(C)c(C)cc1S(=O)(=O)NC(C)C	11614121	ZFZRGCNRMLJUPO-UHFFFAOYSA-N	285.409	2.779	0	50	CFAA	
CCNc1ncnc2sc(C(=O)N3CCCC3)c(C)c12	12332453	CWLFYWSJGWWKDT-UHFFFAOYSA-N	290.392	2.668	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCCC1	12380365	LPKQDPYKLNDMRR-JTQLQIEISA-N	253.729	2.730	0	50	CFAA	
Cn1cc(-c2nnc3ccccn23)c(-c2ccccc2)n1	19740410	HDMSHMYHFRIAJE-UHFFFAOYSA-N	275.315	2.797	0	50	CFAA	
CCOc1ccc(/C=C2/SC(=N)NC2=O)c(OCC)c1	4645154	RVAFGXBXCUNNKX-KPKJPENVSA-N	292.360	2.623	0	50	CFAA	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1ccccc1	4122445	SXDXYAUMBOSIFA-BLLLJJGKSA-N	283.327	2.531	0	50	CFAA	
O=C(O)[C@H]1CC(=O)N(c2ccccc2)c2ccccc21	9592189	LBCURJNETXKTCV-ZDUSSCGKSA-N	267.284	2.923	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3cnn4ccccc34)cc2)CN1	1875251446	LNPLKFQMWUMGEJ-AWEZNQCLSA-N	277.327	2.605	0	50	CFAA	
C[C@@H](NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1cccc(Cl)c1	225410833	LZZGAYKPPYXTFZ-UHIISALHSA-N	294.782	2.637	0	50	CFAA	
COCCN(C(=O)Nc1cccnc1)[C@@H]1CCC[C@H]1C	225438118	PSHPYWOJIACSOY-TZMCWYRMSA-N	277.368	2.751	0	50	CFAA	
Cc1ccc(-c2noc([C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)n2)cc1	243932052	BRWRHUDIVGYBEO-HTOAHKCRSA-N	296.326	2.710	0	50	CFAA	
CCCOC(=O)c1nc(-c2cccc(OC)c2)[nH]c1C	133057575	UMJSARZGENJESL-UHFFFAOYSA-N	274.320	2.961	0	50	CFAA	
CC[C@H]1CC[C@H](C(=O)Nc2cnn(CCOC)c2)CC1	249286105	PIAIKAJSJLVLLA-JOCQHMNTSA-N	279.384	2.684	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@H]2c2cccnc2)ccn1C	684949088	BWQSKFYPGGERJV-HNNXBMFYSA-N	269.348	2.706	0	50	CFAA	
CC(C)(C)c1noc(OCc2c(F)cncc2F)n1	901491787	SXLUXYQDNZPTJS-UHFFFAOYSA-N	269.251	2.619	0	50	CFAA	
C[C@H](O)C1(NC(=O)c2ccnc3cc(Cl)ccc23)CC1	825678730	VJAJFHKWGCUXCX-VIFPVBQESA-N	290.750	2.531	0	50	CFAA	
O=C(c1ccnn1C1CCC1)N1CCCC[C@H]1c1cn[nH]c1	932797129	CGRCJFILMINGFI-AWEZNQCLSA-N	299.378	2.699	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)[C@@]23C[C@@H](N)C[C@@H]2C3)cc1	872273128	TYKFFYSHBJVBMO-KEYYUXOJSA-N	272.392	2.900	0	50	CFAA	
O=C(Nc1ccc(O)cc1)Nc1nnc(CC2CC2)s1	1875296771	OHBWKGHIZWEHER-UHFFFAOYSA-N	290.348	2.840	0	50	CFAA	
Cc1cccc(Cl)c1CCCNC(=O)/C=C/CN(C)C	1875375396	BZZODSWIIQZGHR-UXBLZVDNSA-N	294.826	2.815	0	50	CFAA	
C[C@@H]1OCC[C@@H]1CN1CCc2cc(O)ccc2[C@H]1C	1875341915	OGHTXYRSGDFSBS-MBNYWOFBSA-N	261.365	2.736	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C[C@H]1CCCO1	890455811	VDCBJVMIQBVXPW-OAHLLOKOSA-N	299.374	2.604	0	50	CFAA	
COCC(C)(C)CNC(=O)c1ccc(F)cc1Cl	67840914	KKFNHJPPHHZLEU-UHFFFAOYSA-N	273.735	2.882	0	50	CFAA	
Cn1nccc1-c1nnc2n1CC[C@H](c1ccccc1)CC2	2100548049	TURUXMLUVUXKTA-CQSZACIVSA-N	293.374	2.799	0	50	CFAA	
O=C(CCC(F)F)N[C@H]1CCOCC12CCCCC2	2325768117	LBVHSZOUCSASNL-NSHDSACASA-N	275.339	2.887	0	50	CFAA	
Cc1csc(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)n1	117693	QXEVKNXQPXARIR-OTYXRUKQSA-N	296.392	2.917	0	50	CFAA	
Cc1ccc(CNC(=O)c2ccccc2C(=O)O)cc1	261249	HULHCJZTOYDUAF-UHFFFAOYSA-N	269.300	2.623	0	50	CFAA	
O=C1CCN(C(=O)c2ccccc2)[C@H]2CCCC[C@@H]12	283263	HARZRCTWABIBKX-KGLIPLIRSA-N	257.333	2.660	0	50	CFAA	
CC(C)C(=O)NC(=S)Nc1ccc(Cl)cc1	309915	PNOSRWROSGMDJC-UHFFFAOYSA-N	256.758	2.809	0	50	CFAA	
CCN1CCN(C(=O)c2c(Cl)cccc2Cl)CC1	318434	JTPNWWCIBRVUKX-UHFFFAOYSA-N	287.190	2.771	0	50	CFAA	
O=C(CSCc1cccc(Cl)c1)NC1CC1	453505	OSIXYEIUEDCDGH-UHFFFAOYSA-N	255.770	2.852	0	50	CFAA	
CCOC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O	489133	OQZCNKKWUHVSSP-UHFFFAOYSA-N	290.315	2.611	0	50	CFAA	biogenic
COc1cc2cc(=O)n(Cc3ccco3)c(C)c2cc1OC	759160	KRJQWOMSWTVQPN-UHFFFAOYSA-N	299.326	2.968	0	50	CFAA	
Fc1ccccc1-c1n[nH]c(=S)n1C[C@H]1CCCO1	2485030	SOZOYIAQTHJUCY-SECBINFHSA-N	279.340	2.926	0	50	CFAA	
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	3089781	WTVXOKSBXDTJEM-MRXNPFEDSA-N	297.354	2.591	0	50	CFAA	biogenic,in-vitro
CC(=O)c1cc2ccc(Br)cc2oc1=O	4344065	SSYBUBRVVKSXGP-UHFFFAOYSA-N	267.078	2.758	0	50	CFAA	
CC(C)CC(=O)N1CCC(N2CCCCCC2)CC1	4744162	WMXIFDDNDMUTIT-UHFFFAOYSA-N	266.429	2.900	0	50	CFAA	
COc1ccc(Cl)cc1/C=C1/[C@H](O)C2CCN1CC2	4869301	KSEJJFDQABWZHY-UZGISAJGSA-N	279.767	2.776	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1	7597184	CVRTWZZAPCPVIQ-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
Cc1ccoc1C(=O)N(Cc1ccccc1)C[C@H](C)CO	55310294	LODFNHAWAFYMSX-ZDUSSCGKSA-N	287.359	2.859	0	50	CFAA	
CCN(CC)CCN(CC)Cc1nc(CCC(C)C)no1	20203823	OMYSMCFZIKDLPU-UHFFFAOYSA-N	296.459	2.822	0	50	CFAA	
C[C@@H]1CCN([C@H](C)C(=O)NCc2ccccc2)CCS1	249050959	OHMOVNCMRHZCMP-ZIAGYGMSSA-N	292.448	2.519	0	50	CFAA	
Cc1ccccc1O[C@H](C)CC[C@@H](C)N(C)CCO	22064888	CCWAVEMRPJAESV-HUUCEWRRSA-N	265.397	2.855	0	50	CFAA	
CC(=O)Nc1ccc(-c2nc(-c3ccncc3)no2)cc1	20452030	HBHIPTKEFMRLMB-UHFFFAOYSA-N	280.287	2.757	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCCC[C@H]1c1ncc[nH]1	252527955	DUUVJSIDSGICDX-LBPRGKRZSA-N	286.335	2.643	0	50	CFAA	
COC(=O)c1cccc(-c2nccn2C2CCCC2)n1	67849862	OGXTVYZOQPARHW-UHFFFAOYSA-N	271.320	2.847	0	50	CFAA	
CCOC(=O)c1noc(C)c1C(=O)Nc1ccc(F)cc1	169424	FQWPRRZMDITRKG-UHFFFAOYSA-N	292.266	2.551	0	50	CFAA	
CCN1CC[C@H](CN(C)Cc2cccc3[nH]ccc23)C1	215890341	LCRZPNVKXOTKBC-CQSZACIVSA-N	271.408	2.942	0	50	CFAA	
Cn1ccc(C(=O)N2CCC[C@@H]2c2cccc(F)c2)n1	35476361	VFLXCKJXUIFSHN-CQSZACIVSA-N	273.311	2.537	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](C)CN2Cc2nnc(C)o2)c1	328587302	XZAVMWHTUYPXKU-NHYWBVRUSA-N	287.363	2.970	0	50	CFAA	
O=C(NCCC1CCC1)c1cc(F)cc2nc(S)[nH]c12	122941539	DNVIUVPDUDNXQB-UHFFFAOYSA-N	293.367	2.911	0	50	CFAA	
Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1c1ncon1	123484518	IPKFNBRUBJZKSP-ZDUSSCGKSA-N	289.310	2.885	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc(-c2cc[nH]n2)o1	32581881	JVDLCYVGSUJUHU-UHFFFAOYSA-N	267.288	2.600	0	50	CFAA	
C[C@H](CCCC(C)(C)O)CCNCC1(CO)CCC1	32603510	KUSGAMCBYRDTSC-CQSZACIVSA-N	271.445	2.706	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2cc(C(C)C)no2)C1	70808657	RBCZADRBYVOYQF-LBPRGKRZSA-N	280.368	2.829	0	50	CFAA	
COc1cc(OC)c(N=c2ccccn2C)cc1Cl	334157763	AVOHQUXOCSLGDC-UHFFFAOYSA-N	278.739	2.928	0	50	CFAA	
Cc1ccc([C@H](NC(=O)C2(N)CC2)c2ccccc2)cc1	71753716	DPAKLVVINCWSLE-MRXNPFEDSA-N	280.371	2.692	0	50	CFAA	
COC[C@H](NC(=O)c1occc1C(C)C)C1CC1	285364496	STCRFIYNPCYAQF-LBPRGKRZSA-N	251.326	2.558	0	50	CFAA	
O=C(COc1ccc(F)cc1)N1CCC[C@H](C2CC2)C1	290365114	ADKVKINXPQDUDK-ZDUSSCGKSA-N	277.339	2.853	0	50	CFAA	
Cc1cnn(C)c1CN1Cc2ccccc2OC[C@H]1C	290487794	VSNWHQYDCTXERN-CYBMUJFWSA-N	271.364	2.512	0	50	CFAA	
O=C(O)CC1(NC(=O)[C@H]2CC=CCC2)CCCCC1	84146660	WNYHRSJHAMKDBF-LBPRGKRZSA-N	265.353	2.637	0	50	CFAA	
CCO[C@@H](C)C(=O)N(C)CCCOc1cc(C)ccc1C	426478973	QIKOGYGDVLYCND-HNNXBMFYSA-N	293.407	2.956	0	50	CFAA	
CC1=CCN(C(=O)c2c(C)nc3cc(C)ccn23)CC1	426740488	MCJJSBNENQCRCE-UHFFFAOYSA-N	269.348	2.743	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(Cl)c(F)c1)[C@H]1C[C@@H](O)C1	223854648	XYULTWGXQIOEEY-GIPNMCIBSA-N	285.746	2.758	0	50	CFAA	
c1ccc2c(c1)C[C@H](Cc1ccc(NC3CC3)nn1)CO2	91391168	PVKUCIGCCOFRTR-GFCCVEGCSA-N	281.359	2.845	0	50	CFAA	
O=C(Nc1cnns1)N[C@@H]1CCCc2ccccc21	95503301	VSZADQQQESATDH-LLVKDONJSA-N	274.349	2.737	0	50	CFAA	
c1ccc2[nH]c(-c3nc([C@@H]4CCOC4)no3)cc2c1	96166852	NULHNWCGVDIEDU-SNVBAGLBSA-N	255.277	2.722	0	50	CFAA	
CC[C@@H](c1nc(-c2ccc(C)nn2)no1)n1cccc1	95512612	GKOCJGYWWZXYGW-LBPRGKRZSA-N	269.308	2.636	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2ccn[nH]2)C1	245386020	JIQSYIOARSPXKM-XQLPTFJDSA-N	287.407	2.942	0	50	CFAA	
Cc1ccc([C@H]2CCCCN2C(=O)Cc2ccn(C)n2)o1	181540886	IVMWCZGXBSKJEW-CQSZACIVSA-N	287.363	2.618	0	50	CFAA	
CCc1cc(CN(C)CCN(C)C2CCCC2)on1	244723481	MCLKNYLLHJDJCW-UHFFFAOYSA-N	265.401	2.543	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(SC)cc1)[C@H]1C[C@H](O)C1	244619983	FJRSBVDXWVWWBU-YRGRVCCFSA-N	279.405	2.688	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)CCCn2ccnc2C)c1	252509084	YCDOGTWBNYMSTF-OAHLLOKOSA-N	286.423	2.848	0	50	CFAA	
C[C@H]1Cc2cc(CNC(=O)Cc3ccsc3)ccc2O1	534655876	HWISSMSPUXAXCC-NSHDSACASA-N	287.384	2.930	0	50	CFAA	
CCNC(=O)NCCc1ncc(C(F)(F)F)cc1Cl	263640078	WOORIKKVNAUOFP-UHFFFAOYSA-N	295.692	2.615	0	50	CFAA	
CC[C@@H](NC(=O)c1ccn(C(F)F)n1)c1cc(C)ccn1	299755630	GGAHDXQTJBDZST-SNVBAGLBSA-N	294.305	2.863	0	50	CFAA	
Cc1ccc([C@@H]2CCCCCN2C(=O)Cc2ncc[nH]2)o1	1411821647	FFHLZUGZZYGDDE-ZDUSSCGKSA-N	287.363	2.998	0	50	CFAA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2cccc3cc[nH]c23)C1	1553710351	BHBPHPWXEWJSFU-HUUCEWRRSA-N	296.374	2.853	0	50	CFAA	
COc1cc(NC(=O)c2cc(CC(C)C)no2)ccc1O	952991097	ZUEWASOZLZNVHQ-UHFFFAOYSA-N	290.319	2.840	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)N2[C@H](C)CC[C@H]2C)cc1C	408112104	KGSYGISRTBLXNY-QJPTWQEYSA-N	278.400	2.989	0	50	CFAA	
O=C(NC1(Cc2cccc(Cl)c2)CC1)C(F)F	408520557	LISGQVFSFYMNOX-UHFFFAOYSA-N	259.683	2.796	0	50	CFAA	
Cc1ccoc1CN[C@H]1CCO[C@@H]1c1c(C)nn(C)c1C	275306552	NIIDFRZQJVFIEU-BBRMVZONSA-N	289.379	2.558	0	50	CFAA	
CCC(C)(C)CN1C(=O)N[C@H](Cc2ccccc2)C1=O	277461906	SBBDEHUMMMLVBH-CYBMUJFWSA-N	274.364	2.586	0	50	CFAA	
CCCc1cnc(NCc2cc(C(N)=O)cs2)s1	170594978	LQSADESNODMIOA-UHFFFAOYSA-N	281.406	2.868	0	50	CFAA	
O=C(c1ccnc(F)c1)N1CC2C[C@H]3CC1C[C@@H](C2)C3	170605494	NFMCYSYMIIRMCO-KCXRBIIJSA-N	274.339	2.871	0	50	CFAA	
Cc1csc(NC(=O)N2CCC(c3ncco3)CC2)n1	631535828	UGDHCHJOJGEKSP-UHFFFAOYSA-N	292.364	2.851	0	50	CFAA	
CSC[C@@H](C)C(=O)N1CCC(c2ccc(F)cn2)CC1	585131164	NLROTDNIEWSAQE-LLVKDONJSA-N	296.411	2.926	0	50	CFAA	
COc1ccc2c(c1NC(=O)c1ncoc1C)CCC2	190845377	CIXJJGVHHPYJOI-UHFFFAOYSA-N	272.304	2.733	0	50	CFAA	
Cc1ccc2ncn(C[C@H](O)c3ccc(F)cc3)c(=O)c2c1	193657202	TZHSQZZVURPNMT-INIZCTEOSA-N	298.317	2.578	0	50	CFAA	
Cc1cnc(N2CCC[C@@H]2C[C@@H](C)O)c(Br)c1	194324843	SXPLJQIKGXRKDD-GHMZBOCLSA-N	299.212	2.892	0	50	CFAA	
Nc1cccc(CN2CC[C@@]3(C2)OCc2ccccc23)c1	660299276	DVYCULPJUCXQSG-SFHVURJKSA-N	280.371	2.900	0	50	CFAA	
CCOC(=O)c1csc(C(=O)c2ccccc2)n1	170822445	MLOVTCZDIFBKJV-UHFFFAOYSA-N	261.302	2.551	0	50	CFAA	
COC(=O)c1ccc(F)c(-c2c(F)cccc2F)n1	144352359	HFGZDGLJAHNTNI-UHFFFAOYSA-N	267.206	2.953	0	50	CFAA	
COc1cccc2ccc(NC[C@]3(C)CCN(C)C3)nc12	1529187713	YASISHSNIXMCQV-KRWDZBQOSA-N	285.391	2.997	0	50	CFAA	
O=C([C@@H]1C[C@@H]1C1CCCCC1)N1[C@H]2CC[C@H]1CC(O)C2	225387332	BTMDVWXMEWORKB-WMHQRMGPSA-N	277.408	2.717	0	50	CFAA	
Cc1ccc([C@H](C)CCN(CCO)Cc2[nH]cnc2C)o1	1704304125	OVJCMMZFONDLDZ-GFCCVEGCSA-N	291.395	2.608	0	50	CFAA	
C[C@H](c1ccccc1Cl)N1CC[C@@H](C(=O)O)C1	226444588	XKTHIHODVJOCJH-NXEZZACHSA-N	253.729	2.808	0	50	CFAA	
Cc1cc(C(=O)Nc2cnn(CC(F)F)c2)ccc1F	116840289	GVMGFURIGZGZGB-UHFFFAOYSA-N	283.253	2.848	0	50	CFAA	
COc1nc(N[C@H](C)c2cn3ccsc3n2)ncc1F	1772705038	JUGIAVBSEYJCLR-SSDOTTSWSA-N	293.327	2.507	0	50	CFAA	
Cc1cnc(NC(=O)COc2ccc(F)cc2F)s1	13330251	HGKLJNMQZYVFDJ-UHFFFAOYSA-N	284.287	2.747	0	50	CFAA	
S=C(CN1CCCC1=S)NCCc1ccccc1	13687849	SVYMFFQOQWQIIQ-UHFFFAOYSA-N	278.446	2.569	0	50	CFAA	
COc1cccc(CC[C@H]2CCCN(C(C)=O)C2)c1	14978262	OMIGSROLXLTTPJ-OAHLLOKOSA-N	261.365	2.886	0	50	CFAA	
O=C(O)c1cc(Cl)c(F)cc1Br	162580648	JLSKSLOMXATFGD-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
Cc1cnnc(N2CC[C@@H](Oc3ccccc3)C2)c1C	1857674303	CHXAORFEUXTCJQ-OAHLLOKOSA-N	269.348	2.751	0	50	CFAA	
CCn1cc(-n2ccnc2-c2cc(F)ccc2OC)cn1	1857704645	AJPQQELCYCLJKJ-UHFFFAOYSA-N	286.310	2.903	0	50	CFAA	
Clc1cnc(Br)nc1Br	115370706	RTUBDNSSAYSKDI-UHFFFAOYSA-N	272.327	2.655	0	50	CFAA	
Cc1ccsc1CNC(=O)N[C@@H]1CCC[C@@H]2OCC[C@H]21	230129435	HALHIIMYTOJOEB-XQQFMLRXSA-N	294.420	2.813	0	50	CFAA	
Cc1n[nH]cc1CN1CCC[C@H]1c1nc2c([nH]1)CCCC2	328620836	ADLPIHZOTSPZKX-HNNXBMFYSA-N	285.395	2.657	0	50	CFAA	
Cc1cc(F)ccc1C(=O)NCc1cccc(C(=O)O)c1	126865139	VOZIGJQIGFARFY-UHFFFAOYSA-N	287.290	2.762	0	50	CFAA	
NC(=O)CN[C@H]1CCCCC[C@H]1c1ccc(Cl)cc1	368501291	AKZAJGRVEILFQG-KBPBESRZSA-N	280.799	2.831	0	50	CFAA	
Cc1nc(NC2C[C@H](C)N[C@@H](C)C2)cc(-c2ccccn2)n1	1875288005	JOFJJWJZSSCCNA-RYUDHWBXSA-N	297.406	2.788	0	50	CFAA	
CCCn1cc(-c2c(C)ccc3nc(O)[nH]c23)cn1	1875283457	STBSNOMWAPLPDZ-UHFFFAOYSA-N	256.309	2.850	0	50	CFAA	
COc1ncccc1NC(=O)/C=C/CCCCCCCO	1775998625	FIFSNXWOKYIZRW-YRNVUSSQSA-N	292.379	2.918	0	50	CFAA	
CCc1noc(C)c1C(=O)N1CCCC[C@]12CCCOC2	1775990884	GCHBQMOCNQHJIK-MRXNPFEDSA-N	292.379	2.721	0	50	CFAA	
CN1CC[C@H](CN2CCC(OCc3ccccc3)CC2)C1	20535329	JSQOPRTXVVOROJ-KRWDZBQOSA-N	288.435	2.619	0	50	CFAA	
CN1CCC[C@H]1CNc1nnc(-c2ccccc2)s1	90083119	DUDOHUKPQSSQON-LBPRGKRZSA-N	274.393	2.711	0	50	CFAA	
Fc1cnccc1CN1CCC[C@@H]1c1cccnc1	336212251	WITSBPIQEPVFHT-OAHLLOKOSA-N	257.312	2.953	0	50	CFAA	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	29607	AJDRTORDFRRGEE-GFCCVEGCSA-N	271.357	2.779	0	50	CFAA	
Cc1ccc(Cn2c(CO)nc3ccccc32)cc1	210206	HGWWVTNFOCMXDS-UHFFFAOYSA-N	252.317	2.885	0	50	CFAA	
COc1cccc(OC)c1C(=O)NC1CCCCC1	211537	BAFGRWRWSZBARG-UHFFFAOYSA-N	263.337	2.766	0	50	CFAA	
C[C@@H]1CCCN(C[C@H](O)COCc2ccc(Cl)cc2)C1	240344	KKCDJKPEBVZDHO-CJNGLKHVSA-N	297.826	2.949	0	50	CFAA	
COc1ccccc1CC(=O)N1CCc2ccccc21	279298	NYDLVKUKONHUGT-UHFFFAOYSA-N	267.328	2.827	0	50	CFAA	
C[C@H](O)c1ccc(N2Cc3ccccc3C2=O)cc1	358609	IWNMUHONWMTBEV-NSHDSACASA-N	253.301	2.900	0	50	CFAA	
CCOC(=O)c1oc(Br)cc1Br	399972	KWMHDRWGGGCQAN-UHFFFAOYSA-N	297.930	2.981	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccccc2C)cc1OC	406261	ZILVUPWRXHBKBO-UHFFFAOYSA-N	299.370	2.985	0	50	CFAA	
OC1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1	613221	BKHHGDCVFWOZCJ-UHFFFAOYSA-N	288.775	2.633	0	50	CFAA	
Cc1cc(C)cc(OCC(=O)Nc2ccccn2)c1	1220076	PAZVYCWFIARSNM-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccccc1Cl	2852892	WRXZUOIVCJWKMH-JQWIXIFHSA-N	294.782	2.973	0	50	CFAA	
COC(=O)c1ccccc1C(=O)Cc1ccccc1	3021049	RNCIVVJMPZFCHJ-UHFFFAOYSA-N	254.285	2.899	0	50	CFAA	
CC(=O)OC1=Nc2ccccc2C(=O)Nc2ccccc21	3129788	JHLCSPPQIZECNJ-UHFFFAOYSA-N	280.283	2.894	0	50	CFAA	
CC(=O)c1ccc(O)c(CSc2ncccn2)c1	3284906	QSGRSOKTQCMITR-UHFFFAOYSA-N	260.318	2.677	0	50	CFAA	
O=C(NCCc1ccccc1)Nc1ccc2c(c1)OCO2	6699777	PWJBRKMZZJHLPK-UHFFFAOYSA-N	284.315	2.780	0	50	CFAA	
CN(Cc1ccc(C2CCCC2)cc1)[C@@H]1COC[C@H]1O	343939341	MQJUZBLJJCCYJN-IAGOWNOFSA-N	275.392	2.536	0	50	CFAA	
NC(=O)COc1ccccc1-c1[nH]cnc1-c1ccccc1	65426982	AESAZRLHAGTIIM-UHFFFAOYSA-N	293.326	2.608	0	50	CFAA	
Cc1ccc(-c2c[nH]nc2[C@H]2CCCN(CC(=O)O)C2)cc1	67714089	DJONZOIRDXWGGJ-AWEZNQCLSA-N	299.374	2.649	0	50	CFAA	
CC[C@H](O)Cn1ccc(-c2cccc(-c3cnccn3)c2)n1	23339245	VPFTYJCYXVBZOR-HNNXBMFYSA-N	294.358	2.778	0	50	CFAA	
CCCCn1ncc2nc(-c3ccc(O)cc3)[nH]c21	20109623	RULDLDPKDVIXCV-UHFFFAOYSA-N	256.309	2.932	0	50	CFAA	
CCS(=O)(=O)c1ccc(-n2ncc3ccccc32)s1	65464426	IBVMQBROUOZUEJ-UHFFFAOYSA-N	292.385	2.881	0	50	CFAA	
CCc1cccc(NC(=O)N2CCC3(CCNCC3)C2)c1	67842726	ICVMGNDAVZYNGN-UHFFFAOYSA-N	287.407	2.856	0	50	CFAA	
O=C(CCc1ccco1)N1CCC[C@H](CN2CCCC2)C1	20149273	BQKXKLVZWXVQCD-OAHLLOKOSA-N	290.407	2.547	0	50	CFAA	
CC[C@@H](Nc1ccc(Cl)c(NC(C)=O)c1)C(=O)OC	252495698	OWOLALOTJVUSRM-LLVKDONJSA-N	284.743	2.662	0	50	CFAA	
Cc1cccc2[nH]c([C@@H]3CCCN(Cc4ncc[nH]4)C3)nc12	67841840	OJBRKXBWAQHBJP-CYBMUJFWSA-N	295.390	2.974	0	50	CFAA	
CCSC[C@H](C)NCCc1nc2ccccc2[nH]1	67872759	PTWQQZKVARAWHR-NSHDSACASA-N	263.410	2.837	0	50	CFAA	
O=C(O)C[C@@H](c1cccc(O)c1)N1Cc2ccccc2C1=O	4014630	ISLYTSGZUMCMAM-HNNXBMFYSA-N	297.310	2.564	0	50	CFAA	
Cc1ccc(N2CCC[C@H](C(=O)NC3CCCC3)C2)nc1	366054555	XIFYYVWRTKCIQY-AWEZNQCLSA-N	287.407	2.665	0	50	CFAA	
Cc1cccc(C2(CN)CCC3(CC2)OCCO3)c1	35630120	BKEURERNTRHFIB-UHFFFAOYSA-N	261.365	2.509	0	50	CFAA	
COCCOc1ccc(-c2nccnc2N2CCCC2)cc1	216201545	XPUPUGOLZDNLBT-UHFFFAOYSA-N	299.374	2.769	0	50	CFAA	
CN(C)CCNc1cc(-c2ccccc2F)nc2ccnn12	72421462	PTUWSQBMIMUSTB-UHFFFAOYSA-N	299.353	2.509	0	50	CFAA	
Cc1nc(=NC(=O)N2CCCC3(CCCCC3)CC2)o[nH]1	455091406	CONDMQMYTNRVRG-UHFFFAOYSA-N	292.383	2.768	0	50	CFAA	
Cc1ccc(C[C@@H]2CCCS(=O)(=O)C2)c(C)c1	82120347	WPXNTYFANBHMFC-ZDUSSCGKSA-N	252.379	2.671	0	50	CFAA	
CC(=O)c1cc(CN2C[C@@H](N(C)C)[C@H](C(C)C)C2)cs1	95512124	PUSJRSQZXDRLEI-LSDHHAIUSA-N	294.464	2.969	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccc(N(C)C)nc1)C2	95361726	ILHDOOZSUNESRN-AWEZNQCLSA-N	298.386	2.950	0	50	CFAA	
Fc1cccc(-n2nc([C@H]3CCOC3)nc2CC2CC2)c1	97480454	XGSPUZSVZIHDNZ-LBPRGKRZSA-N	287.338	2.863	0	50	CFAA	
CCn1nccc1CN1CCc2cc(F)ccc2C1	181441046	MCMGXAFDKWUROA-UHFFFAOYSA-N	259.328	2.600	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)[C@@H](N)C(C)(C)C	252485220	GPEOWUTUJTVLNV-OAHLLOKOSA-N	285.391	2.533	0	50	CFAA	
OCc1ccc(Br)c(Br)c1F	263624666	SMAUGIHYWXSROM-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
C[C@]1(c2ccccc2)CCCN(C(=O)c2cnc[nH]2)C1	265082060	QNKPYVMTDOEUCD-INIZCTEOSA-N	269.348	2.604	0	50	CFAA	
Cn1nccc1CCC(=O)Nc1cc2ccccc2cn1	1940197448	RCEIZOPKDLMJIA-UHFFFAOYSA-N	280.331	2.540	0	50	CFAA	
Cc1nc([C@@H]2CCOC(C)(C)C2)n(CC(F)(F)F)n1	825292149	SJGDVLILNSMBDK-SECBINFHSA-N	277.290	2.821	0	50	CFAA	
O=C(NCc1n[nH]c2c1CCCCC2)[C@H]1C[C@@H]2C=C[C@H]1C2	584899163	PHAXWSRIOBVQCZ-DYEKYZERSA-N	285.391	2.507	0	50	CFAA	
O=C(c1cncnc1)N1CCC[C@H](C2CCCCC2)C1	584900856	NUENMKVTAPRCBY-AWEZNQCLSA-N	273.380	2.909	0	50	CFAA	
Cc1ccc(C(=O)OCC(C)(C)n2ccnc2)c(F)c1	585136200	VRJIIXGCLZMDBA-UHFFFAOYSA-N	276.311	2.923	0	50	CFAA	
CC(C)C[C@H](CC(=O)O)NC(=O)OCc1ccccc1	66054878	NXDHEHGNNDPBNL-CYBMUJFWSA-N	279.336	2.802	0	50	CFAA	in-vitro
CN1CCC(N(C)C[C@@H]2CCN(c3ccccc3)C2)CC1	952973701	PAYBUJDVYQKALR-INIZCTEOSA-N	287.451	2.539	0	50	CFAA	
CCCCc1ncc(CNCCCn2nc(C)cc2C)[nH]1	952972544	VXMMCCQPIFOPOO-UHFFFAOYSA-N	289.427	2.746	0	50	CFAA	
CC1=C(CN[C@@H]2CC=CC[C@H]2C(N)=O)C(C)(C)CCC1	952981755	MRIUBUCMDDWAHZ-UKRRQHHQSA-N	276.424	2.923	0	50	CFAA	
CCS(=O)(=O)[C@H](C)C(=O)Nc1ccc2oc(C)cc2c1	952870333	WRCJWPPMFBVDCY-SNVBAGLBSA-N	295.360	2.503	0	50	CFAA	
CC(=O)Nc1ccc(-c2noc([C@H]3CCCO3)n2)cc1	273755659	PJSBQGKLJHRSNS-GFCCVEGCSA-N	273.292	2.547	0	50	CFAA	
Cc1nc(CO[C@H]2CCN(C(=O)OCC3CC3)C2)cs1	170619736	MFUREVKWICPUSH-ZDUSSCGKSA-N	296.392	2.589	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)Nc1ccc2sncc2c1	190493789	DTBIOGHDEDMOBS-UHFFFAOYSA-N	286.360	2.817	0	50	CFAA	
C[C@H](NCc1nc(C2CC2)nn1C)c1c(F)cccc1F	564913764	ZCKMNONXNPYPPU-VIFPVBQESA-N	292.333	2.822	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3cc(Cl)ccc3F)C[C@@H]2C1	1800413467	IEODRHDLADSRFR-DDFAGTSDSA-N	269.747	2.682	0	50	CFAA	
OC[C@@H]1COc2ccccc2[C@@H]1N[C@@H]1CCC[C@@H]2C[C@@H]21	1616034701	MKEGROPJNHNJHX-LGKWMFPGSA-N	273.376	2.507	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)N1CC[C@@]2(CCCN2C)C1	1616037258	DZRGTAKCORRJGT-INMHGKMJSA-N	278.440	2.900	0	50	CFAA	
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccn1	5260079	OPGLIIBZNPTPKF-UHFFFAOYSA-N	298.751	2.544	0	50	CFAA	
Fc1ccccc1COc1ccccc1CNc1nn[nH]n1	5998368	JZTYHLGURSWCIH-UHFFFAOYSA-N	299.309	2.530	0	50	CFAA	
Cc1ccc(OCC(=O)c2ccc(O)cc2O)cc1C	5175424	NRDMOTPKSPXHDC-UHFFFAOYSA-N	272.300	2.976	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1	13624166	FEHFXRCNTJEYDP-UHFFFAOYSA-N	289.379	2.891	0	50	CFAA	
CCCN(C(=O)c1ccncc1)c1ccccc1C(=O)O	15922203	XCSQRWOVQOOENG-UHFFFAOYSA-N	284.315	2.837	0	50	CFAA	
CCOc1ccc(Cc2c(C)nc(SC)[nH]c2=O)cc1	16527239	HPPKXJDCECUXMA-UHFFFAOYSA-N	290.388	2.790	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1	16652365	VJCKYGQWNXWZNJ-UHFFFAOYSA-N	291.253	2.624	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)NC2(c3ccc(Cl)cc3)CCC2)C1	152761813	CCFXIAGTKYXMFX-SMDDNHRTSA-N	292.810	2.963	0	50	CFAA	
C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	2527155	QQCOVXZKKNSHFI-DGCLKSJQSA-N	277.320	2.508	0	50	CFAA	in-vitro
c1cc(CNCc2cscn2)cc(N2CCCCC2)n1	236591138	KLSWXPXLDKFWGQ-UHFFFAOYSA-N	288.420	2.818	0	50	CFAA	
Cc1ccccc1NC(=O)c1c(O)c2ccccc2[nH]c1=O	9109788	YBNKCLLRGFCWNM-UHFFFAOYSA-N	294.310	2.794	0	50	CFAA	
NCC12CC(CN1c1ccc3c(Cl)cccc3n1)C2	656610512	CSSYICFSKCTAAC-UHFFFAOYSA-N	273.767	2.816	0	50	CFAA	
O=C1CCc2cc(OC[C@@H](O)Cc3ccccc3)ccc2N1	131662924	WDGKBFAJXZGWQL-HNNXBMFYSA-N	297.354	2.554	0	50	CFAA	
CCCCn1nccc1NC(=O)N[C@H](C)C1CCOCC1	158936572	OUCYQEGUJMRVHJ-GFCCVEGCSA-N	294.399	2.620	0	50	CFAA	
Cc1nc2ccc(-c3cc4ccccc4nc3O)cn2n1	1238880514	GRZYUWSZQANKGP-UHFFFAOYSA-N	276.299	2.959	0	50	CFAA	
CCC(CC)n1ccc(CN2CCC[C@H]2c2nc[nH]n2)n1	931139578	OMOZDPNRBXCSJB-AWEZNQCLSA-N	288.399	2.699	0	50	CFAA	
Cc1nnsc1[C@H](C)Nc1ccc(CCO)cc1	1875285563	QVUBJOUHPMHBHZ-VIFPVBQESA-N	263.366	2.554	0	50	CFAA	
COC[C@@H](OC)c1noc(-c2cc(Cl)ccc2OC)n1	1875307449	ZDNLRROWLPIRRD-LLVKDONJSA-N	298.726	2.733	0	50	CFAA	
CC(C)[C@](C)(O)CNCc1cc(O)cc(Cl)c1	892956166	SUTSLVLTQRMJBW-CYBMUJFWSA-N	257.761	2.542	0	50	CFAA	
C1C[C@@H]2CN(C3C4CC5CC(C4)CC3C5)CCN2C1	19637772	KWORYKSPKDSKKG-OBYDGYHJSA-N	260.425	2.591	0	50	CFAA	
O=C1CCCN1c1ccc(CN[C@H]2CCCSC2)cc1	61571820	MTKUZTXQLBGBDY-AWEZNQCLSA-N	290.432	2.799	0	50	CFAA	
CCn1nc(C)c(CN[C@@H](C)CC(C)(C)OC)c1C	65435935	DJRKCMYEYYHDMM-NSHDSACASA-N	267.417	2.813	0	50	CFAA	
Cc1csc2c(=O)n(CCC[C@H]3CCOC3)cnc12	400972755	QBMHEOIFAJQQTB-NSHDSACASA-N	278.377	2.583	0	50	CFAA	
Cc1nc(C2CCN([C@@H]3CCC(C)(C)C3)CC2)n[nH]1	368631695	KJKYPZDMZSGCBX-CYBMUJFWSA-N	262.401	2.871	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1cnn(C2CCCCC2)c1	2325798298	HGNBLJKRFDSPMQ-CQSZACIVSA-N	279.384	2.683	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1ccc(C)c2cccnc12	2325798378	YXXSLABNBRAMRO-CQSZACIVSA-N	272.348	2.838	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	59859	IZYOEWPKMOPSSP-UHFFFAOYSA-N	265.268	2.690	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21	73693	URFCJEUYXNAHFI-ZDUSSCGKSA-N	256.257	2.804	0	50	CFAA	endogenous,in-man
O=c1oc2ccccc2cc1-c1nnc(-c2ccncc2)o1	196468	OYZQXNFMBINFRI-UHFFFAOYSA-N	291.266	2.905	0	50	CFAA	
COC(=O)c1c(C)cc(C)n2c1nc1ccccc12	273613	PTHPOISBEGUOPA-UHFFFAOYSA-N	254.289	2.891	0	50	CFAA	
COC(=O)[C@H](C(=O)Nc1ccc(OC)cc1)C1CCCC1	313360	JZFWREQIFVWZMG-AWEZNQCLSA-N	291.347	2.613	0	50	CFAA	
O=C(CSC1=NCCS1)Nc1ccc(F)cc1F	315000	KWKKQHUEIKAMHN-UHFFFAOYSA-N	288.344	2.739	0	50	CFAA	
Nc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)O)c1	380693	KKIHAEGNHCXCDU-UHFFFAOYSA-N	290.706	2.873	0	50	CFAA	
CN1CC[C@](O)(c2ccccc2)[C@H]([C@H](O)c2ccccc2)C1	4683931	BGKCTMYJKSVGSD-OTWHNJEPSA-N	297.398	2.560	0	50	CFAA	
CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1	6745399	PQUMEKWFLCWKLF-UONOGXRCSA-N	297.782	2.793	0	50	CFAA	
COC(=O)c1ccc2[nH]c(-c3ccc(O)cc3)nc2c1	55211527	WYXOMKLAGXRXDY-UHFFFAOYSA-N	268.272	2.722	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H]2C(=O)Nc3ccccc3[C@@H]2C1	105642424	CDRHMCVVPBNAJY-RYUDHWBXSA-N	288.347	2.589	0	50	CFAA	
CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccon1	344413814	BIWGVZQOMLZIMY-UHFFFAOYSA-N	284.237	2.966	0	50	CFAA	
COc1ccc(-c2noc(CCc3cn[nH]c3)n2)c(C)c1	20854540	AZVPVIQKBUORRV-UHFFFAOYSA-N	284.319	2.562	0	50	CFAA	
Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1	64460091	KABDATZAOUSYES-UHFFFAOYSA-N	280.375	2.657	0	50	CFAA	in-vitro
CCCCN(C)C[C@H](O)COc1ccc(Cl)cc1	68048839	MMZLGOCCZMTCCB-ZDUSSCGKSA-N	271.788	2.812	0	50	CFAA	
CCCc1noc([C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)n1	20598842	PVJLFNLZTUSILB-AWEZNQCLSA-N	299.374	2.847	0	50	CFAA	
Cc1cc(CN(C)CCCn2cnc3ccccc32)n[nH]1	20821266	WWJFFZGBMSLIJF-UHFFFAOYSA-N	283.379	2.590	0	50	CFAA	
O=C(NCCCc1ccccn1)c1nccc2ccccc12	178618497	VHEKYEWDPMUPBB-UHFFFAOYSA-N	291.354	2.992	0	50	CFAA	
C[C@H]1C[C@H](NC[C@H]2CCO[C@@H]2C(C)(C)C)C[C@@H](C)O1	251721629	LRURMBRTEMRCFQ-KHMAMNHCSA-N	269.429	2.983	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)Cc1cnc(N2CCCC2)nc1	67964803	PDDJEISPGNBDJK-AWEZNQCLSA-N	297.406	2.665	0	50	CFAA	
CC(=O)N[C@@H]1CCN(Cc2ccc(CC(C)C)s2)C1	216517950	QELOYLIAWOUHGH-CYBMUJFWSA-N	280.437	2.657	0	50	CFAA	
O=C(O)c1nccc2c(Br)cccc12	72207003	AFXXNDCVWRDKAK-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)[nH]n1	77285860	KCISATPXSIHZPM-SRVKXCTJSA-N	261.369	2.842	0	50	CFAA	
O=C(CCc1ccncc1)N[C@H]1CC[C@@H]2CCC[C@@H]21	77440691	MRPYNRWSLUERRR-KKUMJFAQSA-N	258.365	2.709	0	50	CFAA	
CC[C@@H](Oc1cc(C)ccc1C)C(=O)NC[C@@H]1CCCO1	30854464	QVYXFJYMWHYWPN-LSDHHAIUSA-N	291.391	2.756	0	50	CFAA	
Cc1ccc(NC(=O)c2cccnc2)cc1NC(=O)C1CC1	30831124	OAMFTUOMYQTDBL-UHFFFAOYSA-N	295.342	2.991	0	50	CFAA	
CCCCS(=O)(=O)N(C)[C@@H](C)c1nc(C)sc1C	77385121	DYXPRKYLAOWMJN-VIFPVBQESA-N	290.454	2.883	0	50	CFAA	
CC(C)(C)CS(=O)(=O)N1CCC[C@H](C(F)(F)F)C1	336403820	WDINMGFFQIIVHA-VIFPVBQESA-N	287.347	2.637	0	50	CFAA	
CC(C)COCCN[C@@H]1CCCC[C@@H]1n1cccn1	241371284	MMDYUGGSOFGFSZ-CABCVRRESA-N	265.401	2.629	0	50	CFAA	
CCC1(CNC(=O)[C@@H]2COc3ccccc3C2)CCC1	175678424	OAEWWVPBRSHLSR-AWEZNQCLSA-N	273.376	2.934	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1C(=O)c1cc2cccc(F)c2o1	136525744	CHQNPHKPWZIRSV-NSHDSACASA-N	291.278	2.651	0	50	CFAA	
CCN(C)Cc1ccccc1OCCCn1ccnc1	220262636	QLDRQVANBQACFU-UHFFFAOYSA-N	273.380	2.804	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](CN)C1)c1cccc(Cl)c1	178554382	SFMNKXXIJXRKDL-VNKGSWCUSA-N	278.783	2.551	0	50	CFAA	
COc1ccc(C(=O)Nc2cnn(C)c2C)cc1Cl	334269145	QHQFAWHOMQFRKF-UHFFFAOYSA-N	279.727	2.643	0	50	CFAA	
CCc1n[nH]c(C(=O)N[C@@H](C)C2=CCCCC2)c1C	96153359	ZBPLGHKQYWWTDG-NSHDSACASA-N	261.369	2.899	0	50	CFAA	
Cc1cc(S(=O)(=O)Oc2ccccn2)ccc1Cl	230517815	QNLMRHSXYUZQHN-UHFFFAOYSA-N	283.736	2.811	0	50	CFAA	
OC1(CN[C@@H]2CCCC[C@H]2c2ccccc2)CCOCC1	162597286	RJDJLNDPZRNWSN-DLBZAZTESA-N	289.419	2.844	0	50	CFAA	
CC1(C)OCC[C@@H]1NC(=O)Cc1c[nH]c2cc(F)ccc12	295996630	VGVXEAASAVLIOT-AWEZNQCLSA-N	290.338	2.533	0	50	CFAA	
CC(C)[C@H](Nc1ccc2nncn2n1)c1ccccc1	298131255	GYTSDOXUDQLKKY-HNNXBMFYSA-N	267.336	2.934	0	50	CFAA	
NCCOc1ccccc1CCc1ccc2c(c1)OCCO2	601008676	KSZJVWGIZKRWHM-UHFFFAOYSA-N	299.370	2.581	0	50	CFAA	
Cc1ccccc1N1CCN(c2ccncn2)[C@H](C)C1	91746020	HZILPRUARGMCGK-CQSZACIVSA-N	268.364	2.500	0	50	CFAA	
C[C@@H]1Cc2cc(NC(=O)CN3CCCCCC3)ccc2O1	952981603	SPPZENIYGUJWTE-CYBMUJFWSA-N	288.391	2.825	0	50	CFAA	
O=C(O)Cc1ccc(-c2cccc(C(=O)O)c2)cc1	85210257	JTECIBDMZQPWSG-UHFFFAOYSA-N	256.257	2.679	0	50	CFAA	in-vitro
C[C@H](c1ccc(C(C)(C)C)cc1)N1CCO[C@H](C(=O)O)C1	86805089	FHIOYIBMTSZDHE-DOMZBBRYSA-N	291.391	2.831	0	50	CFAA	
COc1ccc([C@H](NC(=O)C2=CCOCC2)C2CC2)cc1	170597777	KWBDADIFMIMIRR-MRXNPFEDSA-N	287.359	2.609	0	50	CFAA	
COc1ccc(=O)n(CCCc2ccc(Cl)cc2)n1	170603542	BYNXDBKMAUCWQF-UHFFFAOYSA-N	278.739	2.538	0	50	CFAA	
CC(C)=C[C@H]1[C@H](C(=O)OCc2nonc2C)C1(C)C	170638313	KKBBJJGZNJVZFL-CMPLNLGQSA-N	264.325	2.660	0	50	CFAA	
O=C(Nc1ncc2c(n1)COC2)[C@H]1C[C@@H]1C1CCCCC1	637739576	PXUKISFUVUHTPX-OLZOCXBDSA-N	287.363	2.662	0	50	CFAA	
CC1(COC(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)COC1	727048448	SYARZTNCLZJZDF-ZJUUUORDSA-N	280.286	2.935	0	50	CFAA	
C[C@@H](NCc1ccns1)[C@H](c1ccccc1)N(C)C	585117775	WJNMCDGBJXWADE-IUODEOHRSA-N	275.421	2.924	0	50	CFAA	
C[C@H]1CCSCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2	192355908	SRCFDMOLGYUWJD-CYDGBPFRSA-N	251.395	2.553	0	50	CFAA	
CCc1ccc(NC(=O)C2CCNCC2)cc1CC	195555073	BOEOGJVTAAILTC-UHFFFAOYSA-N	260.381	2.750	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC[C@H](c2ccccn2)C1	570077644	GSBLSFBDXYORFG-ZDUSSCGKSA-N	269.348	2.738	0	50	CFAA	
COc1cc(/C=C/c2cc(C(=O)O)ncn2)ccc1C	573056629	XPGQJEXSZINLQN-AATRIKPKSA-N	270.288	2.662	0	50	CFAA	
c1ccc(Sc2cncc(N3CCCC3)n2)nc1	1615627428	YYLMTKNPBZFNAB-UHFFFAOYSA-N	258.350	2.623	0	50	CFAA	
C=CC(=O)NC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	1875373047	SPMMUUYTTSUAMX-CYBMUJFWSA-N	290.363	2.555	0	50	CFAA	
O=C(Cn1cnc2ccccc21)Nc1ccccc1F	419920	TUZRESLCGJTILT-UHFFFAOYSA-N	269.279	2.814	0	50	CFAA	
CCCN(Cc1ccnn1C)C1Cc2ccccc2C1	1506425685	GWJVMMIWPUEQJA-UHFFFAOYSA-N	269.392	2.800	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)CCSC	1506426894	JVFDJTVLCBOTJE-LBPRGKRZSA-N	259.415	2.547	0	50	CFAA	
Cn1ccnc1CN(Cc1ccncc1Cl)C1CC1	215785195	SPQBVUBRFREBSP-UHFFFAOYSA-N	276.771	2.633	0	50	CFAA	
CCCN(Cc1cncnc1)Cc1cccc(OC)c1	1506402778	PJAHZCHBXPGYEG-UHFFFAOYSA-N	271.364	2.897	0	50	CFAA	
CCn1nc(C)c(C=Cc2ncc(C(=O)O)s2)c1C	1857529666	PPHRLCWXBYPFNL-UHFFFAOYSA-N	277.349	2.845	0	50	CFAA	
CC(C)O[C@H](C)c1nnc2n1-c1ccc(F)cc1CC2	1772810923	QOIXMWDAANNPHO-SNVBAGLBSA-N	275.327	2.991	0	50	CFAA	
CCC1=NO[C@H](CNc2nc(C)nc3sccc23)C1	1772701746	RKSYHOVRDDTXQV-JTQLQIEISA-N	276.365	2.967	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O	5748855	IGSYRIQHXYIOHU-YDRHNJASSA-N	286.371	2.788	0	50	CFAA	biogenic
CC(C)(C)N1C[C@H](c2nc3ccccc3[nH]2)CC1=O	12364980	DEVFOIDRGFQCOI-SNVBAGLBSA-N	257.337	2.677	0	50	CFAA	
O=C(N1CCNCC1)N(c1ccccc1)c1ccccc1	1663821	XQRSOLXZAPIGQA-UHFFFAOYSA-N	281.359	2.850	0	50	CFAA	in-vitro
CC[C@@H](C(=O)Nc1ccc(C)nc1O)c1c(C)noc1C	330853300	MLDLIENOFJBLJN-LLVKDONJSA-N	289.335	2.833	0	50	CFAA	
Cc1ncc(CNC(=O)c2noc3c2CCCCC3)s1	129683178	GEDBVDMZAIHJOF-UHFFFAOYSA-N	291.376	2.638	0	50	CFAA	
COC[C@@H]1CCCN(C(=O)Cc2ccccc2OC)CC1	457053081	XJRMSRFXCMYIIK-CQSZACIVSA-N	291.391	2.513	0	50	CFAA	
O=C(Nc1cccnn1)N[C@@H](Cc1ccccc1)C1CC1	151927320	VHFUEQWLSACUJS-AWEZNQCLSA-N	282.347	2.619	0	50	CFAA	
Cn1cc([C@@H](Nc2ncnc(N)c2Cl)C(C)(C)C)cn1	580888294	CTNQRXYAGYXTFZ-SNVBAGLBSA-N	294.790	2.645	0	50	CFAA	
O=C(O)c1ccc2c(c1)CN(Cc1cnc(C3CC3)nc1)C2	901646952	WDTWTRZNSPJDJK-UHFFFAOYSA-N	295.342	2.568	0	50	CFAA	
C[C@H](CC1CCC1)NC(=O)c1nnc(-c2cscn2)o1	902707251	QNUBMOSBDUTPTM-MRVPVSSYSA-N	292.364	2.502	0	50	CFAA	
Cc1ccc([C@H](C)C(=O)Nc2nccnc2C2CC2)o1	906416522	LQBYMUUTDNTDBE-JTQLQIEISA-N	271.320	2.998	0	50	CFAA	
CCCc1ccc(C(=O)N2CC[C@@H](N)C[C@@H]2C)cc1	236912708	PVTUXYMOFXMUMZ-SWLSCSKDSA-N	260.381	2.591	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)N1CCC[C@H](C2CC2)C1	952845898	HOZLKSHSYFBNIM-LBPRGKRZSA-N	262.357	2.680	0	50	CFAA	
Fc1cnc(NCCc2ccc(C(F)(F)F)cn2)cn1	952994889	YLXMRUNYNAKNKH-UHFFFAOYSA-N	286.232	2.684	0	50	CFAA	
O=C(Nc1cncc(Cl)c1)NC1CC2(CC2)C1	1875271525	IYMSKRWAXIUFPC-UHFFFAOYSA-N	251.717	2.799	0	50	CFAA	
COCc1ccoc1C(=O)Nc1nc2c(o1)CCCC2	1875285966	IPWMSPUXQQWDCN-UHFFFAOYSA-N	276.292	2.545	0	50	CFAA	
CCCNC(=O)[C@H]1[C@H]2CC[C@@]1(c1ccnn1C(C)C)C2	1875393207	JCYALZFFDZZTFH-BJJXKVORSA-N	275.396	2.658	0	50	CFAA	
CCc1cc(CNc2noc(-c3ccccc3)n2)n[nH]1	1324084826	DSQCGHDHRUOWMB-UHFFFAOYSA-N	269.308	2.634	0	50	CFAA	
O=C(CC1=CCCC1)NC1(C(=O)O)CCC(F)(F)CC1	2325792442	CKGXGJJYCPOVNM-UHFFFAOYSA-N	287.306	2.636	0	50	CFAA	
CC1(C)[C@@H](O)CC[C@H]1N[C@H]1CCCN(C2CCCC2)C1	2325828063	XWDQYTPUMQUMLJ-IMJJTQAJSA-N	280.456	2.533	0	50	CFAA	
COc1cccc(OC)c1C(=O)NCc1ccc(C)cc1	183307	RQVRMZVQEFUTQF-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	biogenic
Cc1oc(CSC[C@@H]2CCCO2)cc1C(=O)O	275112	GBNFJRLLOAGPHB-VIFPVBQESA-N	256.323	2.698	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NCc2ccccc2)cc1	287414	ULYHOJYPLGJQHB-UHFFFAOYSA-N	291.372	2.564	0	50	CFAA	
Nc1ncc2c(n1)C[C@@H](c1cccc(Cl)c1)CC2=O	378042	PARHUEJEJCCKFV-SECBINFHSA-N	273.723	2.625	0	50	CFAA	
Nc1ccccc1NCCCNc1ccccc1N	2173033	PZJKDHMCBCKWGI-UHFFFAOYSA-N	256.353	2.765	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)N[C@@H]2CCCC[C@@H]2C)c1	2851188	MLNPULVJSAEQQG-GXTWGEPZSA-N	274.364	2.628	0	50	CFAA	
O=C(O)CCCn1c(C(F)(F)F)nc2ccccc21	4942723	HQUSGKZLJZMIHU-UHFFFAOYSA-N	272.226	2.920	0	50	CFAA	
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccccc1Cl	6700281	BDFJJMBAPMZPPV-UHFFFAOYSA-N	299.721	2.772	0	50	CFAA	
CCn1c(SCC(=O)OC)nnc1-c1cccc(C)c1	6742625	MQJPCVRDTDMLIB-UHFFFAOYSA-N	291.376	2.539	0	50	CFAA	
Cc1cccc(OCC(=O)NCc2ccccc2C)c1	7889911	APCXHKOEUGNZAI-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	102662727	NKIFEPSAPKQSQM-YXMPFFBPSA-N	277.339	2.898	0	50	CFAA	
Cc1cc(CN(C)c2cc(NC(C)C)ncn2)ccn1	65397299	XWTSRWNAVOCCJQ-UHFFFAOYSA-N	271.368	2.637	0	50	CFAA	
Oc1cccnc1CN1CCC[C@H]1c1nccs1	20207281	UYWWAJWWAKMFJQ-NSHDSACASA-N	261.350	2.581	0	50	CFAA	
CN(Cc1cc(-c2ccccn2)no1)Cc1ccncc1F	20775633	QIEGBNSFYDEETP-UHFFFAOYSA-N	298.321	2.903	0	50	CFAA	
O=C1Nc2ccccc2C1(Br)Br	22590161	CDSCASXRVKUXCN-UHFFFAOYSA-N	290.942	2.581	0	50	CFAA	
CC1(c2noc(Cc3c[nH]c4cnccc34)n2)CC1	351179244	WBRGLGYYMPJFQV-UHFFFAOYSA-N	254.293	2.588	0	50	CFAA	
c1ccc(CC[C@H]2CN(Cc3nccs3)CCO2)cc1	65417704	VFIGJHKLADEBBH-HNNXBMFYSA-N	288.416	2.977	0	50	CFAA	
O=C(Nc1cccc(F)c1F)c1cnc(Cl)cn1	230072604	DNNRNWZKIWCCMV-UHFFFAOYSA-N	269.638	2.661	0	50	CFAA	
Cc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl	32498286	NLDPXJXEBGNCRR-UHFFFAOYSA-N	273.785	2.869	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)no1	121272615	ULPYLMZHVSWANN-IUODEOHRSA-N	294.301	2.569	0	50	CFAA	
CC(=O)NCCn1ccnc1-c1ccc(-c2ccco2)cc1	71707950	IZASSOKCCCBWGW-UHFFFAOYSA-N	295.342	2.946	0	50	CFAA	
C[C@@H]1OCC[C@]12CN(CCCCC(F)(F)F)C[C@@H](C)O2	363996861	SRSXGKWEULPNAA-AGIUHOORSA-N	295.345	2.987	0	50	CFAA	
Cc1ccc(C)c([C@@H]2CN(C(=O)c3cn[nH]c3)[C@H](C)CO2)c1	172728688	QMTXSSNERUOBIF-CJNGLKHVSA-N	299.374	2.629	0	50	CFAA	
CCCCc1ccc(CC(=O)N2CC[C@@H](N)C[C@@H]2C)cc1	236895668	KDLALBXHWDPMFD-WMLDXEAASA-N	288.435	2.910	0	50	CFAA	
CCCCn1ccnc1-c1cccc(NC(=O)[C@@H](C)N)c1	236948438	FWKNXWKRTGNVTL-GFCCVEGCSA-N	286.379	2.636	0	50	CFAA	
COCCC1(c2noc([C@@H]3C[C@H]4CC[C@@H]3O4)n2)CCC1	333754569	ZNJMUNMADZGZJA-UTUOFQBUSA-N	278.352	2.563	0	50	CFAA	
CCCCc1nccc(-c2cc(C(=O)O)ccn2)n1	71730414	CYGDVRQREDVMNK-UHFFFAOYSA-N	257.293	2.579	0	50	CFAA	
Cc1cc(N2C[C@@H]3CCC[C@H]2C3)n2nc(C)cc2n1	72423917	BOPVFXARWQVCIV-OLZOCXBDSA-N	256.353	2.725	0	50	CFAA	
CN1Cc2ccccc2[C@@H](NCc2c[nH]nc2C(C)(C)C)C1	372887117	ZBSAFEKVULMZGG-INIZCTEOSA-N	298.434	2.984	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)CCCc1cn[nH]c1	77457711	ORYIAMYQEQEMDG-OAHLLOKOSA-N	293.411	2.540	0	50	CFAA	
CCN(C[C@H](O)c1cccc(O)c1)C(=O)NCCC(C)C	426491413	JZEDBONFGOLGIW-HNNXBMFYSA-N	294.395	2.503	0	50	CFAA	
Cc1nc(O)cc(-c2cc(OC(F)(F)F)ccc2O)n1	426478967	QFHYSKQZBXSNKF-UHFFFAOYSA-N	286.209	2.762	0	50	CFAA	
CCO[C@H](C)C(=O)NCCc1cccc(OC(C)C)c1	426443252	KBGBBVUIAVVFIM-CYBMUJFWSA-N	279.380	2.558	0	50	CFAA	
CCN1CC2(CCN(C)CC2)C[C@@H](c2ccccc2)C1=O	95370874	WZPWQVABBPHHIX-INIZCTEOSA-N	286.419	2.734	0	50	CFAA	
Cc1cnccc1-c1cccc(C(=O)NC2CCOCC2)c1	426474060	AYZOQSAGBCZQSB-UHFFFAOYSA-N	296.370	2.966	0	50	CFAA	
O=C(O)CCCCn1cc(C(=O)O)c2ccccc21	95726656	VCBRLAVKGLDFSD-UHFFFAOYSA-N	261.277	2.594	0	50	CFAA	in-vitro
C[C@@H](CC(=O)N1CC2(CCOC2)C1)c1c[nH]c2ccccc12	294607048	XXIHKLMHUPVSEZ-ZDUSSCGKSA-N	298.386	2.910	0	50	CFAA	
COc1cccc(-c2cc(C)c(C)[nH]c2=O)c1OC	96163326	RLKROHICMBFRFT-UHFFFAOYSA-N	259.305	2.676	0	50	CFAA	
C[C@]1(O)CCCN(C(=O)c2ccc(-c3ccccc3)[nH]2)C1	179845852	BKJFGECEJMVJJG-KRWDZBQOSA-N	284.359	2.669	0	50	CFAA	
CC(C)n1cc(-c2nc(-c3cn4ccccc4n3)no2)cn1	96141577	IKUCYYGHGHZAKZ-UHFFFAOYSA-N	294.318	2.829	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@H](Cc2ccc(CO)cc2)C1	92037029	AGNPRUJLBKEWMQ-MRXNPFEDSA-N	273.376	2.536	0	50	CFAA	
CCN(Cc1ccncc1)c1nc2c(s1)c(C)nn2C	95507906	NMNYSFSSMNEHRV-UHFFFAOYSA-N	287.392	2.760	0	50	CFAA	
COC1(CNCc2cnc3c(cnn3C(C)C)c2)CCC1	181073296	MLAQJCCNJPUJTO-UHFFFAOYSA-N	288.395	2.671	0	50	CFAA	
O=C(NCCN1CCCc2ccccc21)C1CC=CC1	607108238	GYJTZZGTTWCPRO-UHFFFAOYSA-N	270.376	2.522	0	50	CFAA	
CN1C(=O)CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc21	606211421	AWZATEIHDCJRRX-MELADBBJSA-N	298.386	2.822	0	50	CFAA	
CC(=O)N1CCC[C@@H](Nc2cccc(C(F)(F)F)n2)C1	534656586	DXBSTUNHYANRLW-SNVBAGLBSA-N	287.285	2.523	0	50	CFAA	
Cc1nonc1CN1CCC(c2nc3ccccc3[nH]2)CC1	265142777	QUKFYUHFJRWQFS-UHFFFAOYSA-N	297.362	2.634	0	50	CFAA	
CCc1nc(C)c(CNC(=O)c2cc(C3CC3)no2)s1	534646637	DGUNENGKFFSOGP-UHFFFAOYSA-N	291.376	2.809	0	50	CFAA	
Cc1ccoc1C(=O)Nc1ccc(CC(=O)NC2CC2)cc1	827848668	CDQVOXMWRHZUER-UHFFFAOYSA-N	298.342	2.661	0	50	CFAA	
Cc1cccc2nc(CCN[C@H]3CCCSC3)[nH]c12	584893109	SHWBDFJUUZIESB-LBPRGKRZSA-N	275.421	2.899	0	50	CFAA	
CN1CCC[C@@H](CCc2ncnn2-c2cccc(F)c2)C1	670450675	XXQMMYXFXRQDCK-ZDUSSCGKSA-N	288.370	2.681	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2c(F)cccc12	675082004	QTSCNAYMOBDUOV-UHFFFAOYSA-N	253.660	2.743	0	50	CFAA	
O=C(CCSC1CCOCC1)c1ccc(O)cc1O	408523799	NKROHBWWBDTOIN-UHFFFAOYSA-N	282.361	2.583	0	50	CFAA	
COc1ccc(CN2CCCC[C@@H]2c2cn[nH]c2)nc1	271971814	MVKDHEFROHQXRO-OAHLLOKOSA-N	272.352	2.541	0	50	CFAA	
CCO[C@@H]1C[C@H]1NC(=O)CCCOc1ccc(Cl)cc1	170614973	KGKOISARDCIUNU-ZIAGYGMSSA-N	297.782	2.793	0	50	CFAA	
C[C@@H]1CCCN(c2nc3ccccc3c(=O)[nH]2)CC1	170610082	ZWFVUVGXJMMPJX-LLVKDONJSA-N	257.337	2.550	0	50	CFAA	
Cc1cccc2c(O)c(C(=O)N3C[C@@H]4[C@@H](C3)C4(C)C)cnc12	185613066	ANPUDDDSOIOSEK-ZIAGYGMSSA-N	296.370	2.977	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)c2cc(O)nc(C3CC3)n2)C1	579020372	BOJRICLELFJEON-MRXNPFEDSA-N	289.379	2.712	0	50	CFAA	
CCc1noc(C)c1CN[C@@H]1CCC12CCOCC2	551246127	KGRSATQYHDYWKS-CQSZACIVSA-N	264.369	2.594	0	50	CFAA	
O=C([C@H]1CCOC1)N1CCCC2(CCCCC2)CC1	190654194	HRYCFCIEJYVPFQ-AWEZNQCLSA-N	265.397	2.986	0	50	CFAA	
O=C(Nc1ccccc1F)C1CCN(C2CC2)CC1	195224702	BCESKKRVEXXVKR-UHFFFAOYSA-N	262.328	2.639	0	50	CFAA	
CO[C@H](C)c1nnc(NC(=O)c2ccc(Cl)cn2)s1	1506427258	LGYGXRFVCDLORS-ZCFIWIBFSA-N	298.755	2.546	0	50	CFAA	
COc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1CC(C)C	1615615702	UDLFSTQHXXDKSY-WBMJQRKESA-N	290.363	2.916	0	50	CFAA	
O=C(/C=C/c1c(Cl)cccc1Cl)N1CCOCC1	460613	JOCFGTSETGWADZ-SNAWJCMRSA-N	286.158	2.865	0	50	CFAA	
CSC1(CNC(=O)Nc2cc(C(C)(C)C)on2)CC1	225714926	WGFJRUQJIHPXLA-UHFFFAOYSA-N	283.397	2.989	0	50	CFAA	
CC(C)n1cc([C@H](C)N[C@H](C)c2nccn2C)cn1	537115861	VZFPJQDOLUYYKX-NWDGAFQWSA-N	261.373	2.609	0	50	CFAA	
COc1cccc(-c2nn3c(CSC)nnc3s2)c1	1772491422	ORHBCGQBUMZLHL-UHFFFAOYSA-N	292.389	2.724	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](C)Sc2nccn2C)cc1	5358631	RVTLENNBCLBUMB-LLVKDONJSA-N	275.377	2.848	0	50	CFAA	
Cc1ccc(C2=Nn3nnc(C(F)(F)F)c3SC2)cc1	5794192	ALNQYQZFNMTXTH-UHFFFAOYSA-N	298.293	2.963	0	50	CFAA	
O=C(Nc1ccc(F)cc1)c1cc(=O)[nH]c2ccccc12	11554448	LDRDWNBJXBAVAW-UHFFFAOYSA-N	282.274	2.920	0	50	CFAA	
O=C(Nc1cccnc1)c1cc(-c2ccccc2O)on1	15953240	JFIKIFMWRQSBCL-UHFFFAOYSA-N	281.271	2.695	0	50	CFAA	
Cc1cc(CN2CCC[C@@H]2c2nccs2)c(=O)[nH]c1C	19757405	ZRVDIPYZKVRMTQ-CYBMUJFWSA-N	289.404	2.785	0	50	CFAA	
CCCCN1CCN(Cc2c[nH]c(-c3ccccc3)n2)CC1	19788953	ZGDJONNFEDALJH-UHFFFAOYSA-N	298.434	2.994	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1ccc3nc(C)[nH]c3c1)C2	1857670558	UXHZGKTYSQBGQM-UHFFFAOYSA-N	292.342	2.731	0	50	CFAA	
CCOC(=O)c1ccc(N[C@H]2CCCCCC[C@@H]2O)nc1	1857711377	WFIVJQHBWYLHNQ-KBPBESRZSA-N	292.379	2.754	0	50	CFAA	
Cc1cc(CCCC(=O)N2CC[C@@H](C(=O)O)C2)c(C)s1	237605042	UIGCSBNBHQDWEI-CYBMUJFWSA-N	295.404	2.621	0	50	CFAA	
C[C@@H]1CC[C@@H](CCC(=O)Nc2ccc(C(=O)O)cc2)O1	237380159	SPAJTOURDAXZRT-MFKMUULPSA-N	277.320	2.671	0	50	CFAA	
Cc1ccnc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c1Cl	900400972	RGKNJJCIKLFRCO-WDEREUQCSA-N	280.755	2.590	0	50	CFAA	
FC(F)(F)c1cnccc1N1CC[C@H](c2cnccn2)C1	952995510	OCGYZGJYNJVMGN-JTQLQIEISA-N	294.280	2.884	0	50	CFAA	
O=C(Cc1ccc(F)cc1)NCc1nc2ccccc2[nH]1	4626187	DJEIKNSNXPRPIZ-UHFFFAOYSA-N	283.306	2.561	0	50	CFAA	
O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1	132355	FKRDLJBIMKZEST-UHFFFAOYSA-N	273.239	2.809	0	50	CFAA	
O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2	181026	PCAVABCLYBQWCR-UHFFFAOYSA-N	273.263	2.849	0	50	CFAA	
CCOC(=O)c1ccc(NCc2ccncc2)cc1	211269	SBVBMVDGKGQGSB-UHFFFAOYSA-N	256.305	2.870	0	50	CFAA	
O=C(O[C@@H]1CCc2ccccc2C1=O)c1ccccc1O	528402	KBKCSNLMHHVGBM-OAHLLOKOSA-N	282.295	2.747	0	50	CFAA	
C[C@H](NC(=S)NC1CCCCC1)c1ccncc1	610972	XOVXEUSYPNBRRV-NSHDSACASA-N	263.410	2.939	0	50	CFAA	
COc1cccc(-c2noc(-c3cccnc3)n2)c1	2216059	DDVVNKRYLQKSGG-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
CCc1nc(O)ccc1-c1ncnn1Cc1ccccc1	2356142086	CXAKRIIPFBCTNA-UHFFFAOYSA-N	280.331	2.656	0	50	CFAA	
CCOc1cc(C=O)cc(Br)c1OC(C)=O	2767308	BMHQLIWJIZLBOY-UHFFFAOYSA-N	287.109	2.586	0	50	CFAA	
COc1ccc(CN2CCC[C@@H](CO)C2)c(C)c1C	4948446	LNOWMJVGFPZKPL-CQSZACIVSA-N	263.381	2.516	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)NCc3ccccn3)no2)cc1	6131359	GIQWENAVSMMBGZ-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)O	6747041	BBGLAOVVZCRLDO-MRVPVSSYSA-N	273.126	2.918	0	50	CFAA	
C[C@@H](c1ccccc1)[C@H]1CC(=O)N(Cc2ccco2)C1=O	100898247	MKURUVKEYHSKKR-SWLSCSKDSA-N	283.327	2.958	0	50	CFAA	
Cc1ccc(-c2c(C)n(O)c3c([n+]2=O)CCCCC3)o1	103655225	QKSVHLPTQSAZJH-UHFFFAOYSA-N	275.328	2.786	0	50	CFAA	
c1ccc(CCC2CCN(C[C@@H]3[C@H]4CNC[C@H]43)CC2)cc1	102163425	HJQPZOZTXACNFS-BWTSREIZSA-N	284.447	2.797	0	50	CFAA	
CSc1ccccc1C(=O)NCCCc1cnn(C)c1	171174366	HGPZHCSTTVPZHK-UHFFFAOYSA-N	289.404	2.505	0	50	CFAA	
Cc1cnc(CN2CCC[C@@H]2C[C@@H](O)c2ccccc2)cn1	229837060	BFPYAWIHXQWPTL-QZTJIDSGSA-N	297.402	2.873	0	50	CFAA	
CC(C)n1cc([C@@H](C)NC(=O)c2cc(C3CC3)[nH]n2)cn1	602221965	DRLLSTXAVORMHL-SNVBAGLBSA-N	287.367	2.556	0	50	CFAA	
O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCCCC1	4723240	MLOHPDFHPUZMAS-KRWDZBQOSA-N	286.419	2.911	0	50	CFAA	
CC(C)c1nc(CN(Cc2cnn(C)c2)C2CC2)co1	215045705	VLQUOPJPVJHFNW-UHFFFAOYSA-N	274.368	2.696	0	50	CFAA	
CC(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1	328607384	WANMZVJUSDLDFT-RHSMWYFYSA-N	297.358	2.637	0	50	CFAA	
Cc1noc(C)c1/C=C/c1cc(O)nc(C2CC2)n1	329247375	RSLTYYCRQQZSIX-AATRIKPKSA-N	257.293	2.835	0	50	CFAA	
CO[C@@H](C(=O)N1Cc2ccccc2CO1)c1ccccc1	360396947	UOFMWRAPDOKXIE-MRXNPFEDSA-N	283.327	2.848	0	50	CFAA	
Cc1nc(CN(C)C(=O)C[C@H]2C=CCC2)cs1	122487519	HGTHEUXGZSUEQB-NSHDSACASA-N	250.367	2.766	0	50	CFAA	
O=C(NCC(F)(F)F)c1ccc(NCC2CC2)cc1	127680854	NCXZXPVAAHEOBZ-UHFFFAOYSA-N	272.270	2.801	0	50	CFAA	
COC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	35153004	TXGKPHCJHIILKF-CYBMUJFWSA-N	279.336	2.501	0	50	CFAA	
O=C(NCCc1cn[nH]c1)c1ccc(Oc2ccccc2)o1	215223782	DBJUKAXQNMMWQX-UHFFFAOYSA-N	297.314	2.768	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N[C@H](C)c2nc(C)c[nH]2)c1	222445487	HOVFIMLKGOJQJV-CYBMUJFWSA-N	271.364	2.755	0	50	CFAA	
CC(C)[C@H](C)NC(=O)N(C)Cc1nc2ccc(F)cc2[nH]1	426361434	VYELAGCTJMNLMP-JTQLQIEISA-N	292.358	2.888	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Oc3ccccc3)o2)CCN1	237561451	LWMSRALIVCRLKF-LBPRGKRZSA-N	286.331	2.506	0	50	CFAA	
CCCc1cc(-c2nc(-c3ccncc3)no2)no1	95375814	WFXMRHNOSYGBIM-UHFFFAOYSA-N	256.265	2.739	0	50	CFAA	
CC(C)(C)OC(=O)n1ccc2c(Cl)ncnc21	95496005	XGGUTWYJGILAOA-UHFFFAOYSA-N	253.689	2.868	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2nc(C3CC3)ncc2C1	95912981	IUROWMSUCCJGOM-UHFFFAOYSA-N	275.352	2.647	0	50	CFAA	
FC(F)(F)c1cnccc1I	141932861	SYAWHDBSDQNOJT-UHFFFAOYSA-N	272.995	2.705	0	50	CFAA	
c1ccc2nc(-c3nc([C@@H]4CCOC4)no3)ccc2c1	96131562	ICIPNSJQPIFLPC-LLVKDONJSA-N	267.288	2.789	0	50	CFAA	
CNc1ccccc1C(=O)NC[C@H]1CCCO[C@H]1C(C)C	293663789	HVEOIMNULFPQLF-CJNGLKHVSA-N	290.407	2.909	0	50	CFAA	
CC(C)SCCNC(=O)[C@H](c1ccc(F)cc1)N(C)C	95374086	OMIRMFJUYRAMSC-AWEZNQCLSA-N	298.427	2.686	0	50	CFAA	
Cc1nn(C)c2nc(N(C)C3CCSCC3)sc12	96137792	YNWHHOKWMWGGGL-UHFFFAOYSA-N	282.438	2.670	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CC=CCC1	247809924	BXOLUAPGZRGKJH-BARDWOONSA-N	291.391	2.675	0	50	CFAA	
CCN1CC[C@H](NC(=O)N2CCC[C@@H]2C2CCC2)C[C@H]1C	253618399	YKLWOBFFFWQBEX-VNQPRFMTSA-N	293.455	2.833	0	50	CFAA	
COCC1(C(=O)NCC2(CC(C)C)CCC2)CC1	351931431	QXEBLJOKBFRRBT-UHFFFAOYSA-N	253.386	2.746	0	50	CFAA	
CCCC[C@@H]1CN(CC(=O)O)Cc2ccccc2O1	299755476	AFHKMANDEIWSIK-CYBMUJFWSA-N	263.337	2.524	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)c1csc(C)n1	822737015	NQZKTXSJSNNKAE-LBPRGKRZSA-N	275.377	2.860	0	50	CFAA	
COc1ccc(C2(CN[C@@H]3CCOC3)CCCC2)cc1	584894525	KUDYCRJZJXEOGF-OAHLLOKOSA-N	275.392	2.886	0	50	CFAA	
CCn1ncnc1-c1ccc(-n2nc(C)cc2C)cc1	670437995	DHBPUBCJIOQYNI-UHFFFAOYSA-N	267.336	2.768	0	50	CFAA	
COc1cccc(CN(C(=O)CCc2cn[nH]c2)C2CC2)c1	952963857	LHJCYSXMHAOELW-UHFFFAOYSA-N	299.374	2.542	0	50	CFAA	
CCCCc1ncc(CN2C[C@H](C)[C@@](O)(C3CCC3)C2)[nH]1	1565528697	SPZGHOGMUCCGOB-SUMWQHHRSA-N	291.439	2.735	0	50	CFAA	
O=C(/C=C/[C@H]1CCOC1)N[C@H]1CCCOc2ccccc21	408519377	MXSMMNCECBPTKE-IZYAJXRASA-N	287.359	2.609	0	50	CFAA	
Cc1ccc([C@H]2C[C@@H](C)N(C(=O)c3ccnnc3)C2)cc1	278912795	JRVPVUWNEHYCEM-CJNGLKHVSA-N	281.359	2.803	0	50	CFAA	
CCCc1cccc(CN[C@@H](CCSC)C(=O)O)c1	170612792	XQHXCDLPKIVMBL-AWEZNQCLSA-N	281.421	2.935	0	50	CFAA	
O=C(Cc1cccc2ccccc12)NC[C@@H]1CC[C@@H](O)C1	170089984	QYHDDILYZNSORN-CZUORRHYSA-N	283.371	2.660	0	50	CFAA	
Cc1ccc(CN2C(=O)CC3(CCCC3)C2=O)cc1F	684877892	CJOPEMBCMIJKBV-UHFFFAOYSA-N	275.323	2.953	0	50	CFAA	
Cn1cnc(-c2cccc(OC(=O)c3cccs3)c2)n1	191815812	LHXFIXSGIRCZPL-UHFFFAOYSA-N	285.328	2.763	0	50	CFAA	
Cc1nocc1CNC(=O)c1ccccc1-c1ccncc1	1628619135	JUBZHZRHHOOKAP-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
CN(CC[C@H]1CCCCO1)Cc1ccc(CCN)cc1	1506420225	YWWCQTVUUUEKDJ-QGZVFWFLSA-N	276.424	2.579	0	50	CFAA	
CCCCCC[C@@H]1CCC[C@@H]1N[C@@H]1CNC(=O)C1	221829652	LREAMVOATQIAJB-RDBSUJKOSA-N	252.402	2.604	0	50	CFAA	
CCc1ccc([C@H]2CCCN2C(=O)C[C@H](C)OC)o1	363176049	DWWQUOANZNAZES-WCQYABFASA-N	265.353	2.931	0	50	CFAA	
CN(Cc1ccc(F)cc1F)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704351135	UBAPNYZVDLJYKE-CUFDPUGPSA-N	281.346	2.946	0	50	CFAA	
CCc1nc(CCc2ccsc2)n([C@H]2CCOC2)n1	1772809139	NHNNYIDPSYJHOM-LBPRGKRZSA-N	277.393	2.649	0	50	CFAA	
CCC(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1	12054483	WXDGCWGNSWKOGV-CQSZACIVSA-N	296.370	2.887	0	50	CFAA	
CC(C)c1cc(C(N)=O)c(NC(=O)c2cccnc2)s1	12382848	VLFGDPAYTNRGKU-UHFFFAOYSA-N	289.360	2.618	0	50	CFAA	
C[C@@H]1CCc2c(C(=O)NC3=NCCS3)csc2C1	16580295	ATEZXOUBQPMGFS-MRVPVSSYSA-N	280.418	2.706	0	50	CFAA	
O=C(COc1ccc(F)c(Cl)c1)NCc1ccncc1	16602531	TZZOOWVLMKHEMO-UHFFFAOYSA-N	294.713	2.569	0	50	CFAA	
C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(C)(C)C	16603958	ZISUYJGZZYOXCT-JTQLQIEISA-N	263.337	2.622	0	50	CFAA	
Cc1ccc(C(=O)NCCN2CCCCC2)cc1C	16605306	ZQXQEKHXMOVNJZ-UHFFFAOYSA-N	260.381	2.519	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1cccc3c1NCCC3)C2	1857674460	JLHLHJUUZCFIRE-UHFFFAOYSA-N	293.370	2.904	0	50	CFAA	
Cc1cccc(C[C@H](C)NC(=O)c2cncc(Cl)c2)n1	1857685585	YNQZURMOOYBJDV-NSHDSACASA-N	289.766	2.799	0	50	CFAA	
CC1CCN(C[C@H](O)COC[C@@H]2C[C@H]3CC[C@H]2C3)CC1	105606573	DYKNSGQNEZHYSO-QAETUUGQSA-N	281.440	2.532	0	50	CFAA	
CC(C)(C)C1CCC(NCCCN2CCOCC2)CC1	2466150	RQBQCTFYZVCVHZ-UHFFFAOYSA-N	282.472	2.903	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccccc1	2572720	ACKWQHCPHJQANL-LBPRGKRZSA-N	279.336	2.597	0	50	CFAA	in-vitro
Fc1cc(F)cc(CN=c2[nH]nc(-c3ccon3)s2)c1	330033293	YTUFSWVYPKRAIB-UHFFFAOYSA-N	294.286	2.505	0	50	CFAA	
C[C@H](C(=O)OC(C)(C)C)c1nc(-c2ccc(F)cn2)no1	585140231	AJWPTPMOLMHVFL-QMMMGPOBSA-N	293.298	2.716	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1cccc([C@@H](C)C(=O)O)c1	263289919	LYRRSZJFCWTWJS-MRVPVSSYSA-N	288.303	2.732	0	50	CFAA	
CC[C@H](C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl	233874393	CEOQPJQKXZQQBB-LLVKDONJSA-N	269.728	2.584	0	50	CFAA	
O=C(NCC1CCCCC1)[C@H]1CCCC[C@H]1C(=O)O	6727176	DHWIYWUGVWUKSL-QWHCGFSZSA-N	267.369	2.574	0	50	CFAA	
O=C(Nc1ccccc1-n1nccn1)N1C[C@H]2CCC[C@H]2C1	932495268	WJXHRTYUGOUNRD-BETUJISGSA-N	297.362	2.531	0	50	CFAA	
CC(C)[C@](C)(CN)NC(=O)[C@@H]1CCCc2ccccc21	127463310	NYDHDMSLCILEPI-WBVHZDCISA-N	274.408	2.596	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](Cc2ccc(OC)cc2)C1	848979254	RMNJSNLBYSYVGH-AWEZNQCLSA-N	259.349	2.662	0	50	CFAA	
O[C@H](CNc1ccc(C(F)(F)F)cn1)c1cncs1	952994874	VTHGOFORPRJONE-MRVPVSSYSA-N	289.282	2.702	0	50	CFAA	
C[C@H](CCO)SCc1cc2ccccc2oc1=O	952992664	QUBAISVOYMFEKU-SNVBAGLBSA-N	264.346	2.797	0	50	CFAA	
Cc1ccc2cc(CN3CC[C@@H](CC(=O)O)C3)[nH]c2c1	1875283512	VCLUYNCJHDEQIF-LBPRGKRZSA-N	272.348	2.773	0	50	CFAA	
O=C(N1CC[C@@H](c2ccccc2)C1)[C@]1(O)C[C@H]2CC[C@H]1C2	1875355818	AUMXZZFZOSEDHS-DNMXQMFDSA-N	285.387	2.554	0	50	CFAA	
CO[C@]1(c2nnc(-c3cccc(Cl)c3C)o2)CCOC1	886085290	CIYTZWUHSMXMMK-CQSZACIVSA-N	294.738	2.960	0	50	CFAA	
O=C(Nc1cnn(C2CCC2)c1)c1ccc2cncn2c1	889055808	SBGOMNHIPUSXDX-UHFFFAOYSA-N	281.319	2.508	0	50	CFAA	
CCN(C(=O)CN1CCS[C@@H](C)[C@H]1C)C1CCCCC1	252516279	RFUKKFHNOLOTFL-KGLIPLIRSA-N	298.496	2.993	0	50	CFAA	
Cc1ccc(CN2CCC[C@H]2c2cccnc2)nn1	414439025	JZKCWLFCCIJSPF-HNNXBMFYSA-N	254.337	2.517	0	50	CFAA	
CCN1CCC[C@H]1CN1CCCc2ccccc2C1	2100482631	MWHPXQUVZKBLQH-KRWDZBQOSA-N	258.409	2.919	0	50	CFAA	
c1ccc2c(c1)CCCN(c1ccnc3[nH]ncc13)C2	2100534920	ZZAHBUBDOFEELJ-UHFFFAOYSA-N	264.332	2.911	0	50	CFAA	
CN(Cc1ccoc1)C1=NC[C@H](C2CCCCC2)N1	2325771384	HFACWBPYFSYMJI-CQSZACIVSA-N	261.369	2.620	0	50	CFAA	
CCc1nc2ccccc2c(=O)n1-c1ccccc1	121031	FDLSIWMJFKVWIC-UHFFFAOYSA-N	250.301	2.948	0	50	CFAA	
O=C(Nc1nnc([C@@H]2CCCO2)s1)c1ccccc1	150334	POHLAMWCNWSLJD-JTQLQIEISA-N	275.333	2.642	0	50	CFAA	
O=C(c1ccccc1)c1nc2c(n1O)CCCCC2	210497	MTUBOZOUYQCLOH-UHFFFAOYSA-N	256.305	2.620	0	50	CFAA	
CCSc1nc(O)c(CC)c(=O)n1-c1ccccc1	211514	BDHDLRFUAWSELM-UHFFFAOYSA-N	276.361	2.613	0	50	CFAA	
CCc1ccccc1NC(=O)N1C[C@H](C)O[C@@H](C)C1	397009	VWZNIBRGCZUCMO-RYUDHWBXSA-N	262.353	2.890	0	50	CFAA	
CCOC(=O)c1cnc(SCc2ccccc2)nc1N	422101	PMPWPSTVTPCAGQ-UHFFFAOYSA-N	289.360	2.528	0	50	CFAA	
CC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1	456691	SLEAEKQEAXMXJH-OAHLLOKOSA-N	282.343	2.918	0	50	CFAA	
CC[C@H]1CCc2c(sc(N)c2C(=O)NC2CC2)C1	2558492	AXFSSFJVDOIFRQ-QMMMGPOBSA-N	264.394	2.737	0	50	CFAA	
CC(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3	4387729	BAECDYDLYJSPOR-UHFFFAOYSA-N	258.273	2.515	0	50	CFAA	
C[C@@H](Sc1nccn1C)C(=O)Nc1ccccc1	4804807	GSRBWMZUZSFNMC-SNVBAGLBSA-N	261.350	2.539	0	50	CFAA	
COc1ccc(C)cc1NC(=O)NCc1ccccn1	6715649	ZZQXXNNPRJDLPW-UHFFFAOYSA-N	271.320	2.720	0	50	CFAA	
C[C@@H](NC(=O)c1cccc(Cl)c1)[C@H]1CCCO1	6727009	XFDRJRNXYMHZIH-BXKDBHETSA-N	253.729	2.637	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@]12CCCNC2	51943378	VPLODDZAJNYXTC-CQSZACIVSA-N	254.374	2.530	0	50	CFAA	in-vitro
Cc1nsc(NC(=O)N[C@H]2CCc3ccccc3C2)n1	55035737	LXARDPIPANGODK-LBPRGKRZSA-N	288.376	2.526	0	50	CFAA	
COc1cc2ccccc2cc1C(=O)NC[C@@H]1CCCO1	9457618	OPSFEATVFPIRNP-AWEZNQCLSA-N	285.343	2.757	0	50	CFAA	
Cc1[nH]c2c(-c3ccccc3)cnn2c(=O)c1Cl	9592613	ZNAUMKLGKISYBQ-UHFFFAOYSA-N	259.696	2.651	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	100997068	RYBOWGGSLZMXJY-ZIAGYGMSSA-N	271.316	2.541	0	50	CFAA	
CC(C)CN1CCN(CCCC2CCCC2)C[C@H]1CCO	105901654	XVCOYKJKAIAETF-GOSISDBHSA-N	296.499	2.981	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1F)C(=O)Nc1ccccc1	57291735	JTHAFADAKQUZEW-LLVKDONJSA-N	286.306	2.583	0	50	CFAA	
CC(C)N(CCc1ccccc1)C(=O)[C@H]1CCOC1	67674866	RMLODZACMTWPJK-HNNXBMFYSA-N	261.365	2.503	0	50	CFAA	
O=C(c1cc[nH]c1)N1CCO[C@@H](c2ccc(Cl)cc2)C1	67894538	BPWVIIHLJNKPMP-CQSZACIVSA-N	290.750	2.882	0	50	CFAA	
CCn1ncc2c1NC(=O)C[C@H]2Cc1ccccc1	65381357	BNXWRGXSDXDQMO-GFCCVEGCSA-N	255.321	2.572	0	50	CFAA	
CC(C)N(C(=O)[C@@H]1CCCO1)[C@H]1CCCc2cccnc21	253396537	CUCXBTYIYDIXAO-GJZGRUSLSA-N	288.391	2.875	0	50	CFAA	
Cc1cnc(N[C@H](CN(C)C)c2ccccc2)nc1N(C)C	65504120	IYTHGAABZJPDCD-OAHLLOKOSA-N	299.422	2.566	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)[C@H]2CCC(=O)NC2)CC1	252539819	OLJHUSPNYQBGEC-BFHYXJOUSA-N	294.439	2.624	0	50	CFAA	
CCN1CCN(C(=O)C2(c3ccccc3)CCCC2)CC1	71375730	AYGYDMPFRKYFGP-UHFFFAOYSA-N	286.419	2.663	0	50	CFAA	
C[C@H](C[S@](=O)Cc1noc(C2CC2)n1)c1ccccc1	359407048	IQAQCSUMFLZXQA-GIPWTMENSA-N	290.388	2.999	0	50	CFAA	
CN(C(=O)CCCOCc1ccccc1)C1CCOCC1	74450459	IOHKRBFJTGJSKA-UHFFFAOYSA-N	291.391	2.621	0	50	CFAA	
C[C@H]1[C@@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	79041941	QQCOVXZKKNSHFI-AAEUAGOBSA-N	277.320	2.508	0	50	CFAA	
Cc1cc(C)c2ccc(C(=O)N[C@H]3C[C@@H]4OCC[C@H]34)cc2n1	219289342	JUIBYZHUDIFIJR-PVAVHDDUSA-N	296.370	2.759	0	50	CFAA	
CC[C@@H](NC(=O)CCN1CCCCCC1)c1ccncc1	219822193	LDOUGGODHNRTLU-MRXNPFEDSA-N	289.423	2.915	0	50	CFAA	
Nc1ncccc1CN1CCC2(CC1)CNc1ccccc12	215107071	OBVFQMPHCLROSM-UHFFFAOYSA-N	294.402	2.623	0	50	CFAA	
N[C@@H]1CCC[C@@H]2CN(c3nc(C4CCCC4)ns3)C[C@@H]21	333314679	SLMPYROMRQYGCV-FRRDWIJNSA-N	292.452	2.759	0	50	CFAA	
O=C(N[C@H]1C[C@@H]2OCC[C@H]12)C1(c2ccccc2)CCCC1	222709880	MAQPECIIUWTWLK-PMPSAXMXSA-N	285.387	2.792	0	50	CFAA	
CC(C)C[C@@H](C)OC(=O)NCc1noc(-c2ccco2)n1	1364028616	KPMWADAPVYIURP-SNVBAGLBSA-N	293.323	2.990	0	50	CFAA	
COc1ccccc1CCCNC(=O)C[C@@H]1CCCOC1	426597338	COJHJCSQNKSHFB-AWEZNQCLSA-N	291.391	2.561	0	50	CFAA	
C[C@H]1CCC[C@@]1(NC(=O)OCc1ccccc1)C(=O)O	86678901	JSJFHZPSIOJTPE-NHYWBVRUSA-N	277.320	2.556	0	50	CFAA	
Cc1csc([C@H](C)N(C)C(=O)c2ncoc2C)n1	97785393	VRXSRTSACLFMBS-QMMMGPOBSA-N	265.338	2.581	0	50	CFAA	
CCOCCc1ncnn1Cc1c(F)cccc1Cl	91563288	BORJTDNNPQDKKD-UHFFFAOYSA-N	283.734	2.698	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O	239310483	IMHNCSWFDZKIPV-OCKGCPIVSA-N	293.366	2.807	0	50	CFAA	
Fc1ccc(-n2ncnc2CCc2ccncc2)cc1	91644031	ADUDUVOXCNCKIU-UHFFFAOYSA-N	268.295	2.587	0	50	CFAA	
Cc1nn(C)c2nc(NCC[C@@H]3CCCCN3C)sc12	95501071	GHJQTAMNOKJFCJ-NSHDSACASA-N	293.440	2.625	0	50	CFAA	
CC(C)(C)Oc1ccc(CNC(=O)c2ccncc2)cn1	181603616	FANDPDQEWZNJAX-UHFFFAOYSA-N	285.347	2.584	0	50	CFAA	
Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccc(CO)cc1	182759397	AXIUCFZRDQTTDM-KRWDZBQOSA-N	299.418	2.866	0	50	CFAA	
COC(=O)c1ccc2nc(-c3cccs3)cn2c1	258087910	XDGKKOJRWVQZAH-UHFFFAOYSA-N	258.302	2.849	0	50	CFAA	
Cc1nc[nH]c1C(=O)NCc1sc(C(C)C)nc1C	534656698	UHDYTRHMLYVOSA-UHFFFAOYSA-N	278.381	2.536	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@@H](C)C2=CCCCC2)nc(N)n1	827587192	UWKJATAVMIFKFM-NSHDSACASA-N	288.395	2.801	0	50	CFAA	
CCCCc1nc(Cn2ccc3ccccc32)n(CCO)n1	828778373	LVFZKHDBALMEAU-UHFFFAOYSA-N	298.390	2.616	0	50	CFAA	
O=C(O)c1cc(-c2noc(C3CCC3)n2)ccc1F	725273701	WCINITOMMRWGLL-UHFFFAOYSA-N	262.240	2.841	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)Cc1cc(CN2CCCC2)cs1	822564338	WKEFRMTWEBYEEN-AWEZNQCLSA-N	296.436	2.639	0	50	CFAA	
NC[C@H]1CCCCN1C(=O)NCc1ccc(F)cc1Cl	827267960	DMRUUUQIMAYOOH-GFCCVEGCSA-N	299.777	2.502	0	50	CFAA	
CN1CC[C@H]2CC[C@H](C1)N2C(=O)Nc1cccc(F)c1	585137278	QIFKSUARKDGUQD-ZIAGYGMSSA-N	277.343	2.526	0	50	CFAA	
CCc1ccc2ncn(C3(CN(CC)CC)CC3)c(=O)c2c1	584898318	JPLZTOVXODXYEI-UHFFFAOYSA-N	299.418	2.790	0	50	CFAA	
CCn1ncc(C)c1NC(=O)[C@@H]1C[C@H]1c1ccccc1	855751731	XLIIZHGUZLLHDB-UONOGXRCSA-N	269.348	2.954	0	50	CFAA	
O=C(O)c1ccc(-c2cccc3c2CCNC3)cc1	72144955	DKZABBPATDTLNF-UHFFFAOYSA-N	253.301	2.698	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2ccon2)c2cccc(Cl)c2O1	170089758	ZOWUOIGSBQDHMK-SECBINFHSA-N	292.722	2.685	0	50	CFAA	
C[C@H](CN1CC[C@@H](CO)C1)c1cccc(Cl)c1	221919848	MMFRHRRTGDGTNL-VXGBXAGGSA-N	253.773	2.758	0	50	CFAA	
CCOC(=O)[C@H](C)[C@@H](C)NC(=O)Nc1cccc(F)c1	170595835	AQGGDUWSKHUCLR-NXEZZACHSA-N	282.315	2.535	0	50	CFAA	
O=C(NCCC[C@@H]1CCCCO1)NCc1cccc(F)c1	186345028	VCPXNGPJXWIDPF-HNNXBMFYSA-N	294.370	2.974	0	50	CFAA	
COCC(C)(C)C(=O)Nc1cccc2cnccc12	636448713	PHXLXVWVEFXYGI-UHFFFAOYSA-N	258.321	2.846	0	50	CFAA	
CC(C)n1ccnc1CS(=O)(=O)CCc1cccs1	195520058	NVWJOCYJAMCXOI-UHFFFAOYSA-N	298.433	2.683	0	50	CFAA	
Cc1cnn(CCNc2cc(C)nc(C3CCC3)n2)c1	1614998876	FAOYMCQNZPTIAD-UHFFFAOYSA-N	271.368	2.670	0	50	CFAA	
OCCCCCc1nc(-c2nccc3ccccc23)no1	1615056372	JSWMHWDXTGSDGU-UHFFFAOYSA-N	283.331	2.990	0	50	CFAA	
CC(C)c1ccc(NC(=O)[C@H]2C[C@@H]3[C@@H](N)C[C@H]3C2)cn1	1615546214	KRVCEWKTKAIOPW-RFHZTLPTSA-N	273.380	2.517	0	50	CFAA	
CC(C)c1cn(CC2CCC3(CC2)OCCO3)ccc1=O	1615587406	LBDJRNMDQUQRGZ-UHFFFAOYSA-N	291.391	2.905	0	50	CFAA	
CC1=C(C(=O)NCc2oc3ccccc3c2C)OCCO1	1506407865	SMWITIGPVNNQGR-UHFFFAOYSA-N	287.315	2.636	0	50	CFAA	
CCOC(=O)C(C(=O)OCC)c1nc2ccccc2s1	3110165	YPYGJJFDQQUZIT-UHFFFAOYSA-N	293.344	2.506	0	50	CFAA	
Cc1cc(NC(=O)N2CCC3(CCC3)CC2)nn1C	672708663	JMBKBNKNNSHSDS-UHFFFAOYSA-N	262.357	2.527	0	50	CFAA	
CC(C)[C@H](O)C(C)(C)CNC(=O)N[C@H]1C[C@H]2C=C[C@H]1CC2	1471425035	JPAKDFBEEDAABW-AJNGGQMLSA-N	294.439	2.683	0	50	CFAA	
Oc1cccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)c1	1772815101	DJYWISGINGJCMZ-OCCSQVGLSA-N	258.321	2.732	0	50	CFAA	
CC(C)[C@H](N1CCCCC1=O)n1nnc2ccccc21	5284946	TUQOPPPGGIOROC-OAHLLOKOSA-N	272.352	2.598	0	50	CFAA	
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CC1	13015282	XQGQWEYJCSDTIB-UHFFFAOYSA-N	272.348	2.661	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	168078363	GODFQPQEXGMYCD-NZNQWUEYSA-N	269.344	2.779	0	50	CFAA	
CC[C@@H](CN[C@@H]1CCC(=O)NC12CCC2)c1ccccc1	339001033	YDIZJESHDGKBOM-GOEBONIOSA-N	286.419	2.971	0	50	CFAA	
CC(C)(F)c1nc([C@]2(C)COc3ccccc3O2)no1	864097169	PERIFESHOQIZHU-AWEZNQCLSA-N	278.283	2.961	0	50	CFAA	
CSc1ccccc1C(=O)NC1(C(=O)O)CCCC1	37419714	JSQNYAJRAMXJEH-UHFFFAOYSA-N	279.361	2.536	0	50	CFAA	
CO[C@@H]1CCCN(Cc2ccc3c(c2)CCO3)CC1	378629172	DNVVINRVNPCVIQ-OAHLLOKOSA-N	261.365	2.622	0	50	CFAA	
O=C(O)c1nccnc1NC1(C2CCCCC2)CC1	828571141	AQLJNVBEHVHRSQ-UHFFFAOYSA-N	261.325	2.700	0	50	CFAA	
C[C@H]1CC(=O)c2cnc(N3CCc4ccccc43)nc2C1	1431643	AINFWUSRAJSJTC-LLVKDONJSA-N	279.343	2.936	0	50	CFAA	
CCCOc1nc2ccccc2cc1C(=O)N1CCC1	929456670	PAGLGAVHFDKZEF-UHFFFAOYSA-N	270.332	2.870	0	50	CFAA	
Cc1ccc(C)c(NC(=O)N2C[C@H](C)O[C@H](C)C2)c1	397292	BGTXTRBJNFXNEH-BETUJISGSA-N	262.353	2.945	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1ccccc1O	470479	RRNQQJWYSGTLCE-UHFFFAOYSA-N	261.252	2.549	0	50	CFAA	
Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1	612895	NOBUKRHMNLNIFS-UHFFFAOYSA-N	281.311	2.670	0	50	CFAA	aggregator
Cc1ccoc1C(=O)NC(=S)Nc1ccc(F)cc1F	2532397	CTESZEBVBAHDCW-UHFFFAOYSA-N	296.298	2.993	0	50	CFAA	
COCCCn1c(S)nnc1-c1ccc(Cl)cc1	3222772	XQKRIRUOYLHEMT-UHFFFAOYSA-N	283.784	2.924	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC2CCCCC2)c(C)c1	6147567	KNIAJMOFYLLBGS-UHFFFAOYSA-N	267.394	2.914	0	50	CFAA	
COc1ccc(C(=O)Nc2ncccc2Cl)cc1	6230337	IVOIPDYKLVSVFV-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
CCc1ccccc1NC(=O)C(=O)NCC1CCCCC1	6700744	PIMYDJGVRVRNOJ-UHFFFAOYSA-N	288.391	2.884	0	50	CFAA	
C[C@@H]1CCC[C@@H](OC(=O)CN(C)[C@H]2CCSC2)C1	225460439	LZQVCOLQHITPFC-FRRDWIJNSA-N	271.426	2.546	0	50	CFAA	
CCC(CC)NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1	9197625	CODOSEZCCIZFRT-CYBMUJFWSA-N	288.391	2.653	0	50	CFAA	
COCC1(C(=O)N2CC[C@H]2c2ccc(F)cc2)CCC1	65427406	FFXANCFLMKFKTK-AWEZNQCLSA-N	277.339	2.916	0	50	CFAA	
COc1ccc2nc(N3CCC[C@@H](CO)C3)cc(C)c2c1	23634760	YKSIEMDYTSJGSR-CYBMUJFWSA-N	286.375	2.761	0	50	CFAA	
CC[C@@H](C(=O)N(C)Cc1sccc1C)n1cccn1	67654624	QXHXRGPYDBUDQF-LBPRGKRZSA-N	277.393	2.863	0	50	CFAA	
CCN(Cc1noc(C2CC2)n1)C(=O)c1ccccc1F	20821600	YTTQMCHIJAUAED-UHFFFAOYSA-N	289.310	2.748	0	50	CFAA	
Cc1cc(-n2nc(C)nc2-c2c(C)noc2C)ccn1	65382545	QDWOCVHOCNXLOR-UHFFFAOYSA-N	269.308	2.551	0	50	CFAA	
Cn1ncc2c1NC(=O)C[C@@H]2c1cc2ccccc2o1	65419010	LTBDLZAFFUYSRD-JTQLQIEISA-N	267.288	2.640	0	50	CFAA	
C[C@H](CC1=CCCN(C)C1)NC(=O)c1ccnc(Cl)c1	67714797	CQIXLMKHATUZPS-LLVKDONJSA-N	293.798	2.505	0	50	CFAA	
COc1ncccc1-c1nn(C)c2ccc(C)cc12	67560920	JNGUMQSAMKKBDF-UHFFFAOYSA-N	253.305	2.952	0	50	CFAA	
COCC1(C(=O)N2CCC[C@H]2c2c(C)noc2C)CCC1	65494050	VKXVMVJQYCDQCG-ZDUSSCGKSA-N	292.379	2.772	0	50	CFAA	
O=C1[C@H](c2ccccc2)NC(=S)N1C1CCCCC1	308393	WOHNFMZEOMNSIH-ZDUSSCGKSA-N	274.389	2.777	0	50	CFAA	
Cc1nnc(CNc2cc(C)c3ccc(F)cc3n2)o1	32580920	IOMNJZDLVMPNQV-UHFFFAOYSA-N	272.283	2.986	0	50	CFAA	
CSCCCNc1ccc(-c2nc(C)n[nH]2)cc1	32581925	VRHMZYCMPPDIQV-UHFFFAOYSA-N	262.382	2.945	0	50	CFAA	
Cc1cc(C)c(OCC(=O)O)c(-c2ccncc2)c1	32500627	MZEVERVCTQIHQX-UHFFFAOYSA-N	257.289	2.829	0	50	CFAA	
COC(=O)[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	171933541	WZNBHNFJFGMHFZ-NZBPQXDJSA-N	297.354	2.502	0	50	CFAA	
C[C@@H](Nc1ncnc2sccc12)c1ccncn1	32529641	NMXLASJRJYRCCN-MRVPVSSYSA-N	257.322	2.654	0	50	CFAA	
C=CC(=O)N1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F	328600747	ZMGCCOJWYYXGQY-CABZTGNLSA-N	285.265	2.526	0	50	CFAA	
O=C(Cc1ccc(F)cn1)Nc1cc(F)ccc1F	253429360	SWLOEYOYKHHTLD-UHFFFAOYSA-N	266.222	2.680	0	50	CFAA	
O=C(NCC1=CCCCC1)[C@@H]1CCCN(c2ccccn2)C1	215346835	FAGNRQXOCDZTSB-MRXNPFEDSA-N	299.418	2.915	0	50	CFAA	
Cc1cc(CN2CC(N3CCCC[C@@H]3C)C2)oc1C	72139026	CYSAJXJRDLCGFT-ZDUSSCGKSA-N	262.397	2.955	0	50	CFAA	
CN(C)CC[C@H](c1ccccc1)n1ccnc1-c1c[nH]cn1	77504997	LDPPVVQAMBHNED-MRXNPFEDSA-N	295.390	2.814	0	50	CFAA	
C[C@H](NC(=O)c1nn[nH]c1-c1ccccc1)c1ccccc1	188806826	GUPDWQJMLDDUKK-LBPRGKRZSA-N	292.342	2.963	0	50	CFAA	
CCn1ccnc1CN1CCO[C@@H](c2ccc(F)cc2)C1	71762309	WXSVTNKJYOGQMY-OAHLLOKOSA-N	289.354	2.616	0	50	CFAA	
CC(C)c1nnc(N2CCN(C3CCC3)C[C@@H](C)C2)o1	450541024	PWUGCIIYSPKIOO-GFCCVEGCSA-N	278.400	2.504	0	50	CFAA	
CCn1c(NCc2cncn2C)nc2cc(C)ccc21	159027428	CUPSCAMJCKZNDC-UHFFFAOYSA-N	269.352	2.710	0	50	CFAA	
CCOC(=O)c1cc2c(Br)cncc2[nH]1	82046799	LUSCCKWUEAJJDE-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
O=C(c1ccc2c(c1)CCCC2)N1CC(N2CCCCC2)C1	220581999	PJPKYZMBPKJRNO-UHFFFAOYSA-N	298.430	2.876	0	50	CFAA	
Cc1cnccc1CNC(=O)c1ccn(C(C)(C)C)c1	222609355	HVNMYTNMKCMGGG-UHFFFAOYSA-N	271.364	2.877	0	50	CFAA	
CCCn1cncc1CN[C@@H]1CN(C)Cc2ccccc21	1364624065	YNAMRUHBQBZNJP-QGZVFWFLSA-N	284.407	2.569	0	50	CFAA	
O=C(c1cc2n(n1)CCC2)N1CCC[C@@H]1C1CCCC1	294648477	VMNIQVTYKBTLOV-OAHLLOKOSA-N	273.380	2.624	0	50	CFAA	
CC(=O)c1cnc(N[C@H](c2nccn2C)C(C)C)nc1C	95382478	XZZXDIQEFNZQSI-ZDUSSCGKSA-N	287.367	2.530	0	50	CFAA	
Cc1nn(C)c(Cl)c1CN(C)CCN1CCCC[C@H]1C	230144221	BEQHSTBHQXESEZ-GFCCVEGCSA-N	298.862	2.688	0	50	CFAA	
Cc1ccsc1CN1CCCO[C@H](CN2CCCC2)C1	97088335	FKPWRBDKLQMGEG-OAHLLOKOSA-N	294.464	2.743	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC[C@]3(C)[C@H](C2)C3(F)F)n1	292930951	TUKOEXJHZRSIGT-WCQYABFASA-N	283.322	2.581	0	50	CFAA	
CCN(Cc1noc(C)n1)Cc1ccc(C)s1	97301330	PNHZXZAQAIEHMY-UHFFFAOYSA-N	251.355	2.770	0	50	CFAA	
O=C(O)[C@@H](c1ccc(CCCO)cc1)N1CCCCCC1	95376995	BNJJZHFRGOZJEH-MRXNPFEDSA-N	291.391	2.613	0	50	CFAA	
CCOC(=O)c1nnc(-c2ccccc2F)s1	259635051	OPUNVJSMAYWVRF-UHFFFAOYSA-N	252.270	2.521	0	50	CFAA	
CCNc1nc(C(=O)N2CCc3c(F)cccc32)cs1	184374215	YXFHVMDIUYKSMV-UHFFFAOYSA-N	291.351	2.917	0	50	CFAA	
CC[C@@H](NC(=O)c1ccnc(OC)c1)c1cc(C)ccn1	534672302	SEISCMFKBWBJQZ-CYBMUJFWSA-N	285.347	2.675	0	50	CFAA	
CCCN(CCOC)C(=O)c1cccc(-c2cnccn2)c1	299770056	ZASYYZUVCRUMAZ-UHFFFAOYSA-N	299.374	2.642	0	50	CFAA	
O=c1c2ccncc2ncn1[C@@H]1CCCc2ccccc21	584892632	CGVLWNGVBXEEQA-MRXNPFEDSA-N	277.327	2.717	0	50	CFAA	
CCOc1cc(C(=O)N2CCCC23CCCCC3)[nH]n1	1412691417	NSHXWMHDULBMGE-UHFFFAOYSA-N	277.368	2.747	0	50	CFAA	
Cc1cc(C)cc(-n2nc(-c3ccco3)nc2CCN)c1	952861701	INMXXELLAMQIEP-UHFFFAOYSA-N	282.347	2.645	0	50	CFAA	
COc1c(C)cc(C)cc1CNCCN=c1cc[nH]cc1C	952974534	UHJUMVDBEJITED-UHFFFAOYSA-N	299.418	2.639	0	50	CFAA	
Cc1ocnc1CNC(=O)Nc1ncc(C(C)C)s1	277340642	YREHXKVBPGXUQH-UHFFFAOYSA-N	280.353	2.885	0	50	CFAA	
C[C@@H](c1ccncc1)N1CCC(n2ccnc2)CC1	169984105	OADXKOGIJVDXRV-ZDUSSCGKSA-N	256.353	2.676	0	50	CFAA	
FC(F)(F)COCCn1nccc1-c1ccncc1	170593875	WNWWAPNMWWJULC-UHFFFAOYSA-N	271.242	2.524	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@](C)(CO)Cc1ccccc1	170611424	UQFVPXCNJWXVBK-QGZVFWFLSA-N	287.359	2.559	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCCCN(Cc2ccccc2)C1	709619556	QPOFVZRQWYSCLL-MRXNPFEDSA-N	272.392	2.733	0	50	CFAA	
Cc1cn2c(CNC(=O)c3c[nH]cc3C)c(C)nc2s1	564830525	VOKSCKISINIAMZ-UHFFFAOYSA-N	288.376	2.579	0	50	CFAA	
Cc1ccc(CNC(=O)NC[C@@H]2CCC[C@@H]3C[C@H]23)cn1	660354246	JGVWEYAESSPCCI-ILXRZTDVSA-N	273.380	2.625	0	50	CFAA	
CC1(C)Cc2cc(C(=O)N[C@H]3C[C@@H]3C(F)F)ccc2O1	1615046925	OPKIEHFZICMZFT-QWRGUYRKSA-N	281.302	2.784	0	50	CFAA	
COc1ccccc1S(=O)(=O)[C@H](C)c1nccs1	1615581186	BUBFIZXYFPKKNY-SECBINFHSA-N	283.374	2.687	0	50	CFAA	
CN1CCC(NCCc2ccccc2Cl)CC1	220888	KLQQBOCXNLMLEQ-UHFFFAOYSA-N	252.789	2.566	0	50	CFAA	
CCCC(=O)NCCc1ccc(Br)cc1	405577	VBIFEDCNXLYJKZ-UHFFFAOYSA-N	270.170	2.908	0	50	CFAA	
CCc1noc(NC(=O)CC[C@H]2CCCCN2C)c1C	1506397432	CNMYWANFCBETCK-GFCCVEGCSA-N	279.384	2.748	0	50	CFAA	
Cc1cnccc1CN(C)c1cc(N2CCCCC2)ncn1	1529117838	APYZYXQIMBQRQU-UHFFFAOYSA-N	297.406	2.807	0	50	CFAA	
CCn1cnc(C(=O)NC2(C)CCC(F)(F)CC2)c1	613435307	MJTGWPBJDSFDIO-UHFFFAOYSA-N	271.311	2.601	0	50	CFAA	
Cc1c(-n2ccnc2-c2nccn2C)cc2nc[nH]c2c1C	1772805255	IWOOCUHVSMTJQO-UHFFFAOYSA-N	292.346	2.766	0	50	CFAA	
Cc1occc1C(=O)NC1CCN(Cc2ccccc2)CC1	12909078	OHVUJJBCCXPZRG-UHFFFAOYSA-N	298.386	2.982	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1cccc(NC(C)=O)c1	13326812	OWQPIWGUOBXLNP-UHFFFAOYSA-N	287.319	2.756	0	50	CFAA	
CN(C)c1ncc2c(n1)CCC[C@H]2NC1CCCCC1	14979212	RBWCUVOQDWSNQS-CQSZACIVSA-N	274.412	2.842	0	50	CFAA	
O=C(O)C1CCN(C(=O)CCC=Cc2ccccc2)CC1	1857532355	YSZMBDYHBZJMFN-UHFFFAOYSA-N	287.359	2.803	0	50	CFAA	
COc1cc(-c2nccn2[C@@H](C)Cc2cc(C)[nH]n2)ccn1	1857704310	NDTMSAPALUEOAF-LBPRGKRZSA-N	297.362	2.789	0	50	CFAA	
Cc1scnc1[C@H](C)n1ccnc1-c1ncc[nH]1	1875245093	JVFKGDRYRMCZSS-QMMMGPOBSA-N	259.338	2.647	0	50	CFAA	
CCc1nnc(C)cc1C(=O)NC1C[C@@H](C)C[C@H](C)C1	408217780	ZSHFEEWSOFPHOC-QWRGUYRKSA-N	275.396	2.902	0	50	CFAA	
COc1ccc(-c2ccnc(N[C@H](CCO)C3CC3)n2)cc1	827669203	YTLSLBMQJYKLBN-MRXNPFEDSA-N	299.374	2.725	0	50	CFAA	
CC(C)(C)OC(=O)NC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2C(=O)O	1857784648	UOFBUYJWOPRFFM-NXLNVXCFSA-N	295.379	2.791	0	50	CFAA	
C[C@@H]1OCC[C@H]1CN1CCc2cc(O)ccc2[C@@H]1C	1875341916	OGHTXYRSGDFSBS-OBJOEFQTSA-N	261.365	2.736	0	50	CFAA	
COc1ccc(CN(CCO)C2CCCCC2)cc1F	49857385	QIWJCOGQLFEDLU-UHFFFAOYSA-N	281.371	2.961	0	50	CFAA	
OCC[C@@H]1CCCN1c1ncc(C(F)(F)F)s1	790776780	LUIRUSBLALZPME-ZETCQYMHSA-N	266.288	2.513	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1	249590	RVZBTLZCOLGOHU-UHFFFAOYSA-N	297.405	2.771	0	50	CFAA	
O=C(NCCC1CCNCC1)NC1CCCCCCC1	846132731	AOWSFQMTZRQDEO-UHFFFAOYSA-N	281.444	2.788	0	50	CFAA	
O=C1CCC[C@H]2[C@@H]1[C@@H]2C(=O)N1CCC=C(c2ccccc2)C1	2325805600	VNKZOIWBJIMONE-RYQLBKOJSA-N	295.382	2.918	0	50	CFAA	
CCc1cccc(N[C@H]2CC(=O)N(c3ccccc3)C2=O)c1	243378	VCZBBYCJWMOZDC-INIZCTEOSA-N	294.354	2.993	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	260744	TWEPEGQCRSXENU-CHWSQXEVSA-N	277.320	2.525	0	50	CFAA	
Cc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl	318865	HGSAUDKDAPIOMC-UHFFFAOYSA-N	267.756	2.958	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1	446545	NRFGXUHFPPMWRR-INIZCTEOSA-N	298.342	2.531	0	50	CFAA	
Nc1nnc(COc2cccc(C(F)(F)F)c2)s1	615736	STVQLNHEMZCCDB-UHFFFAOYSA-N	275.255	2.718	0	50	CFAA	
O=C(NCc1nc(-c2ccccc2)no1)c1cccs1	1060316	PPJTWHARWSRTBQ-UHFFFAOYSA-N	285.328	2.728	0	50	CFAA	
NC(=O)C[C@@H](CC(=O)OCc1ccccc1)c1ccccc1	2902258	CMDYCWKIQKQLQA-INIZCTEOSA-N	297.354	2.779	0	50	CFAA	
O=C(O)[C@]1(Cc2ccc(Cl)cc2Cl)CCCN1	4241086	QUXISNJROHBEGT-GFCCVEGCSA-N	274.147	2.743	0	50	CFAA	
COc1ccc(C(=O)NCc2cccs2)c(OC)c1	3533694	RACRINNALYNPGW-UHFFFAOYSA-N	277.345	2.695	0	50	CFAA	
CC[n+]1ccccc1/C=C/c1ccc2c(c1)OCO2	4774999	LRWKEDJMOANUIZ-SOFGYWHQSA-N	254.309	2.893	0	50	CFAA	
Cc1ccc2occ(CN3CCSCC3)c(=O)c2c1	6667572	QMBYUTUVRMIYOR-UHFFFAOYSA-N	275.373	2.650	0	50	CFAA	
C[C@H]1CN(C(=O)c2c[nH]nc2C2CCCCC2)C[C@@H](C)O1	57823348	MRWKSHKITBQIAH-TXEJJXNPSA-N	291.395	2.707	0	50	CFAA	
COc1ccccc1CN(C)C(=O)Nc1nc(C)ns1	55042010	FAVDJVBHFIQJAS-UHFFFAOYSA-N	292.364	2.519	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@H]1C=C[C@H]2C1	100602885	IDGZIZWXZYTZJR-VDUILEQBSA-N	273.719	2.652	0	50	CFAA	
O=C(Cn1ccc2ccc(F)cc21)Nc1ccncc1	20724671	ZONJTVGAJKIHKW-UHFFFAOYSA-N	269.279	2.814	0	50	CFAA	
CCc1noc([C@@H](C)N[C@@H](C)Cc2ccc(C)cn2)n1	20209019	QKDKHIIQWPMDNY-NWDGAFQWSA-N	274.368	2.617	0	50	CFAA	
c1ccc(-c2nc3nccc(-c4ccccn4)n3n2)cc1	67640741	HKFIIFMKTZSUMR-UHFFFAOYSA-N	273.299	2.853	0	50	CFAA	
CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OCC	3029483	UEKBMHTZKUMANN-UHFFFAOYSA-N	262.305	2.505	0	50	CFAA	
NC[C@H]1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)C1	328596394	MUAYERPIBZMMKC-ORAHPGNNSA-N	299.201	2.814	0	50	CFAA	
COc1ccc(CN2CCC[C@@H]2c2cccc(C)n2)nn1	328589563	DUDYNCJXHBBTDL-OAHLLOKOSA-N	284.363	2.526	0	50	CFAA	
CN(Cc1ccc2c(c1)CC(C)(C)O2)Cc1ccn[nH]1	215531096	SYAYWDRUYBQGHE-UHFFFAOYSA-N	271.364	2.755	0	50	CFAA	
CN(C)[C@@H]1CCN(Cc2nc(-c3ccccc3)cs2)C1	216280533	MIOMBGWDYDFNFW-CQSZACIVSA-N	287.432	2.946	0	50	CFAA	
Cc1ccc([C@H]2CCCN(CC3(O)CCOCC3)C2)cc1	368566116	HHXAQQNOVOQZRK-KRWDZBQOSA-N	289.419	2.716	0	50	CFAA	
COc1cccc(C(=O)N(C)[C@@H](CO)CC(C)(C)C)c1	456412949	DCLIHWGDAQGXCK-CYBMUJFWSA-N	279.380	2.564	0	50	CFAA	
Cc1cccnc1C[C@@H](C)N(C)Cc1cccc2nonc12	215224001	SMWNDMDSQMAZOT-CYBMUJFWSA-N	296.374	2.989	0	50	CFAA	
Cc1cc(CN(C)Cc2cnc(-c3ccco3)nc2)on1	215194210	QOCFXGVEEMOKDD-UHFFFAOYSA-N	284.319	2.665	0	50	CFAA	
Cc1cc(CN(C)Cc2ccnc(C(C)C)n2)on1	215443532	KWIFMHFSJLDHPU-UHFFFAOYSA-N	260.341	2.528	0	50	CFAA	
CO[C@@H]1Cc2ccccc2N(Cc2ccccn2)C1	282900916	WTMMVSODQIRGMB-OAHLLOKOSA-N	254.333	2.659	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@@H]1C(=O)O	237527429	XSZSPUUZPJKFHZ-TZMCWYRMSA-N	275.348	2.564	0	50	CFAA	
Cc1ccc(-c2ccc(C(=O)N3CC[C@@H](N)C3)c(F)c2)cc1	237713565	FCDPQYRTDOHUPG-OAHLLOKOSA-N	298.361	2.974	0	50	CFAA	
Cc1ccoc1C(=O)Nc1cccc(N2CCCNC2=O)c1	174091969	FYOSZZALJGHLIG-UHFFFAOYSA-N	299.330	2.760	0	50	CFAA	
Cc1ncsc1CCC(=O)N(C)[C@@H](C)c1ccon1	82126708	WETUMFPXYYGPMW-JTQLQIEISA-N	279.365	2.592	0	50	CFAA	
S=c1nc(NC[C@@H]2CCCO2)c2ccccc2[nH]1	197636057	HGHGODASYFZUHM-VIFPVBQESA-N	261.350	2.883	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)Cc2ccc(O)c(F)c2)cn1	221190747	ZPFQABNXASSDPL-NSHDSACASA-N	288.322	2.655	0	50	CFAA	
Cc1cc(C)n(-c2cccc(-c3cncc(C(N)=O)c3)c2)n1	426402138	WXPXLKHLVZDITA-UHFFFAOYSA-N	292.342	2.650	0	50	CFAA	
Cc1n[nH]c(C)c1CN(C)Cc1ccc(F)c(F)c1	97076332	FXHVMFYMTGUFQZ-UHFFFAOYSA-N	265.307	2.937	0	50	CFAA	
COc1ccccc1[C@@H]1CN(C2CCCC2)C[C@H]1C(=O)O	91966322	CJYKSYVXZFUXCB-LSDHHAIUSA-N	289.375	2.738	0	50	CFAA	
O=C(O)CNC(=O)C1(c2ccc(Cl)cc2)CCCCC1	238163870	ZKRAVBHKEFUNLH-UHFFFAOYSA-N	295.766	2.743	0	50	CFAA	
NC(=O)c1ccccc1C[C@@H]1COc2ccccc2C1	91873168	WBYGKPCTJXEVCA-LBPRGKRZSA-N	267.328	2.579	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)N[C@H]1CC[C@H](O)CC1	247743024	PDQZOZUGHOKEKS-KKUMJFAQSA-N	273.376	2.526	0	50	CFAA	
CCOc1c(CN(C)C[C@H]2CCCOC2)cccc1OC	244816934	SRIWJKGVYAHKLI-CQSZACIVSA-N	293.407	2.952	0	50	CFAA	
COCc1ccc(C(=O)Nc2ccc3c(n2)CCC3)cc1	296774408	ANZMTNSEXVMWIX-UHFFFAOYSA-N	282.343	2.969	0	50	CFAA	
CN(CCCOCc1ccccc1)C[C@H]1CCOC1	182443984	KGRROJASMWHASZ-MRXNPFEDSA-N	263.381	2.562	0	50	CFAA	
CC[C@H](NC(=O)c1cc2cc(C)ccc2[nH]1)[C@H]1C[C@@H](O)C1	252536125	HPZNJWQUNMHQCD-MJBXVCDLSA-N	286.375	2.756	0	50	CFAA	
C[C@@H](NC(=O)N(C)CC1(C)COC1)c1cc(F)cc(F)c1	534635583	LVQHIWKACOIRCB-SNVBAGLBSA-N	298.333	2.704	0	50	CFAA	
Cc1cnccc1C[C@H]1CC(=O)N(c2ccccc2)C1	299775536	JYFALKXQEAUBEL-AWEZNQCLSA-N	266.344	2.986	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@@H]1C[C@@H]1c1ccc(F)cc1	685945213	RGLVOKMPRGRLKL-CHWSQXEVSA-N	274.295	2.716	0	50	CFAA	
CC[C@@H]1CCc2sc(C(=O)N3CCN(C)CC3)cc2C1	16604131	OSTWXXGGLCXOBV-GFCCVEGCSA-N	292.448	2.651	0	50	CFAA	
Cc1ccccc1OC[C@H](O)Cn1ccnc1C(C)C	270085773	HLTIETGGOPIIAU-CQSZACIVSA-N	274.364	2.755	0	50	CFAA	
CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1	302103524	QVHSQIIQBIRNGL-UHFFFAOYSA-N	297.189	2.688	0	50	CFAA	
COc1cccc(S(=O)(=O)Cc2ccnc(Cl)c2)c1	408526094	NTKCDDKHNLHBBD-UHFFFAOYSA-N	297.763	2.718	0	50	CFAA	
CC[C@@H]1CCCCCN1C[C@H](O)CCOC(C)C	170606430	VZECPGIGXOOZLN-HUUCEWRRSA-N	257.418	2.817	0	50	CFAA	
Cc1ccsc1C(=O)NCC(F)(F)C(F)F	170611587	OHPOZOQLHGQFOV-UHFFFAOYSA-N	255.236	2.687	0	50	CFAA	
O=C(O)c1ccc(CNC(=O)C2CCC=CCC2)cc1	634802342	FPXQZNPJEIDYEC-UHFFFAOYSA-N	273.332	2.747	0	50	CFAA	
COCCC1(CNC(=O)c2c(F)ccnc2F)CCCC1	585091095	XQNKLIRNYDGOPK-UHFFFAOYSA-N	298.333	2.687	0	50	CFAA	
CCN(CC)C(=O)c1ccc(N[C@H](C)COC)cc1	192614426	JXBZHPDTQKJPKV-GFCCVEGCSA-N	264.369	2.615	0	50	CFAA	
COc1cc(NC(=O)N2CCCN(C)CC2)ccc1Cl	194406339	SDLHDAZVPMXFFK-UHFFFAOYSA-N	297.786	2.518	0	50	CFAA	
O=C(NC1CCC(C(F)F)CC1)c1ccn(C(F)F)n1	655313604	OAOURTCKYQPXRC-UHFFFAOYSA-N	293.264	2.832	0	50	CFAA	
O[C@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)C1	759116	MVIBJWXEVFIMDV-NSHDSACASA-N	275.270	2.542	0	50	CFAA	
CN(CCCN1CCCCCC1)CC[C@H]1CCOC1	1506421343	HGEVGZAJIVIIOQ-INIZCTEOSA-N	268.445	2.611	0	50	CFAA	
Cc1cc2ccccc2n1CCN(C)Cc1ccnn1C	1506398076	JKXSSLVCBYMDNK-UHFFFAOYSA-N	282.391	2.815	0	50	CFAA	
CCn1c(-c2cn[nH]c2N)nc2ccc(Cl)cc21	125374684	NYXNNFGKGQJDQL-UHFFFAOYSA-N	261.716	2.682	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1Cl)NC[C@H]1CCCO1	6402312	YRDCQEZBRRKQNE-LLVKDONJSA-N	288.174	2.831	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cc(Cl)c(O)cc2F)n1	1772812589	LIPKYOQIESCUFH-UHFFFAOYSA-N	294.713	2.949	0	50	CFAA	
CCC(=O)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12076209	RXBOCGJOWJGKMK-CYBMUJFWSA-N	250.317	2.639	0	50	CFAA	
Cc1cccc(C(=O)NCCCN2CCC(C)CC2)c1	13671094	NWTMOEVOUDAYEO-UHFFFAOYSA-N	274.408	2.847	0	50	CFAA	
COc1cc(CNC2CCCCCC2)ccc1OCCO	13730895	RUBCBBFRKPHABE-UHFFFAOYSA-N	293.407	2.879	0	50	CFAA	
Cc1cccc(-c2nccn2[C@H]2CCc3n[nH]cc3C2)n1	1857739140	DLVMGPNQRLTOBS-ZDUSSCGKSA-N	279.347	2.707	0	50	CFAA	
CC(C)=CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2	145650	TXOYIIRJIWAQME-SECBINFHSA-N	292.404	2.877	0	50	CFAA	
COc1ccc(C(=O)O)cc1NC(=O)OC(C)(C)C	128377	HJRQIHYNWZEWHF-UHFFFAOYSA-N	267.281	2.740	0	50	CFAA	in-vitro
COc1cc(C(=O)O)ccc1OCc1ccccc1	1747280	JGMBQAGNZLBZCE-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	in-vitro
C[C@@H](c1nnnn1C)N1C[C@H](c2ccccc2)C2(CCC2)C1	411979209	IACVHBUBQKBMEZ-DZGCQCFKSA-N	297.406	2.541	0	50	CFAA	
CCOc1ccccc1N(C)C(=O)[C@H]1CCn2ccnc2C1	127544103	HJNVJOZDQQXWAB-ZDUSSCGKSA-N	299.374	2.507	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](c2nc([C@@H]3CCS(=O)(=O)C3)no2)C1	390833895	OOVVZGLRFSXHCO-KXNHARMFSA-N	298.408	2.511	0	50	CFAA	
CCOc1ccccc1OCCOCCN[C@H](C)CC	3001167	GUNLAVLAQSULAY-CQSZACIVSA-N	281.396	2.869	0	50	CFAA	
C[C@H](N)c1ccc(CNC(=O)c2onc3c2CCCC3)cc1	911854418	CIFGMTJCMDGCQH-NSHDSACASA-N	299.374	2.503	0	50	CFAA	
C=CC(=O)N1CCO[C@@H](c2c(F)cccc2Cl)C1	863971414	RZLWYALSSWKQEC-LLVKDONJSA-N	269.703	2.565	0	50	CFAA	
c1ccc([C@H]2OCC[C@@H]2c2nnc3n2CCCC3)cc1	952992358	KQAHWNCXKGSERQ-DZGCQCFKSA-N	269.348	2.860	0	50	CFAA	
OCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1	1875334355	KXWKMDBIXKDQDW-UHFFFAOYSA-N	283.306	2.625	0	50	CFAA	
C=CC(=O)N1CCC(c2ncccc2Cl)CC1	888098478	IUKHPDFIIRMGHM-UHFFFAOYSA-N	250.729	2.627	0	50	CFAA	
CCc1nc2c(s1)[C@@H](N(C)Cc1cn(C)cn1)CCC2	660099454	HVCSZGHBFRKOOK-ZDUSSCGKSA-N	290.436	2.948	0	50	CFAA	
O=C(O)c1cnc(NCC[C@@H]2CCCOC2)c(Cl)c1	530252760	QIFJPUQTNQODRM-VIFPVBQESA-N	284.743	2.662	0	50	CFAA	
Cn1c(CNC2CSCCSC2)nc2ccccc21	584889529	KAJDZOJRBUZEDD-UHFFFAOYSA-N	293.461	2.512	0	50	CFAA	
COc1cccc(NC(=O)c2cccc(OC)c2)c1	299363	DOXZXUCXDALYPI-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
c1cncc(-c2nc(-c3ccc4c(c3)OCO4)no2)c1	4745685	MKFBPFIDQRRYCU-UHFFFAOYSA-N	267.244	2.527	0	50	CFAA	
CCC(=O)Oc1cc2oc(=O)cc(C)c2cc1CC	449231	UXQLTJLWXBESNS-UHFFFAOYSA-N	260.289	2.979	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1cc(C)ccc1O	470086	SFYIXJPHYSTESA-UHFFFAOYSA-N	287.315	2.727	0	50	CFAA	
CCSc1nnc(NC(=O)c2ccoc2C)s1	474326	KJIKFAYDYQRCCX-UHFFFAOYSA-N	269.351	2.804	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)NCc1ccco1	475794	RPHDBGIQXMMPEO-AWEZNQCLSA-N	259.305	2.753	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1ccc(F)cc1Br	2582561	FXJRCUZTASRZFH-SNVBAGLBSA-N	290.132	2.541	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)NCc2ccc(F)cc2)c1	2615928	MOEGXWOBOPVVBM-UHFFFAOYSA-N	293.363	2.921	0	50	CFAA	
COc1ccc(Br)cc1[C@H]1CCCN1	3732350	MISWUQUOGCFJPF-SNVBAGLBSA-N	256.143	2.882	0	50	CFAA	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CC(=O)O)O2	3875211	IETSMPQISKAPQX-HNNXBMFYSA-N	264.321	2.876	0	50	CFAA	
CC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1C)CCC3	4027309	ANTORTVDEMMQRD-LLVKDONJSA-N	286.327	2.946	0	50	CFAA	biogenic
CC(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3	4027861	MBMWUMLOUGHXEY-UHFFFAOYSA-N	258.273	2.515	0	50	CFAA	biogenic
Cn1cnc2cc(NC(=O)COc3ccccc3)ccc21	4941499	REZLSQDJAUSQJZ-UHFFFAOYSA-N	281.315	2.591	0	50	CFAA	
CCN(CC)CCOCCOc1cccc(C)c1	4989569	OKMVPDRUCVTOGK-UHFFFAOYSA-N	251.370	2.732	0	50	CFAA	
CCOc1ccc(NC(=O)Nc2cnccn2)cc1	6729396	YBFBEOFKXYLFBP-UHFFFAOYSA-N	258.281	2.519	0	50	CFAA	
CCCN(CCCn1ccnc1)Cc1ccncc1	55343317	JNLZBEOACPNPRC-UHFFFAOYSA-N	258.369	2.580	0	50	CFAA	
Cc1cc(C)cc(N(C)C(=O)c2ccnc3[nH]cnc23)c1	342555874	XCUOHIYYXNMOFN-UHFFFAOYSA-N	280.331	2.851	0	50	CFAA	
CC(C)C(C)(C)CNC(=O)N[C@H]1CCC[C@@H]1CCO	225472433	BNKUTTLAWWCTCK-OLZOCXBDSA-N	270.417	2.519	0	50	CFAA	
CN(Cc1noc(-c2ccco2)n1)C(=O)OC(C)(C)C	225593378	LHZWPNCPPFFQGV-UHFFFAOYSA-N	279.296	2.697	0	50	CFAA	
CCOC(=O)C(=O)CC(=O)c1ccc(Cl)cc1Cl	100010357	YVLZWVABZPQWJC-UHFFFAOYSA-N	289.114	2.698	0	50	CFAA	
O=C(O)CCN1CCC[C@H]1c1nc2ccccc2s1	238161043	QRIBXJGKTMTAHT-NSHDSACASA-N	276.361	2.908	0	50	CFAA	
COCCN(Cc1ccc(C)cc1)C(=O)[C@@H](C)OC(C)C	55270017	CVOPWLWJSGPNBX-OAHLLOKOSA-N	293.407	2.784	0	50	CFAA	
O=C(COc1ccccc1)Nc1ccnn1Cc1ccco1	28580779	IYSUKVNNVQOIAA-UHFFFAOYSA-N	297.314	2.542	0	50	CFAA	
CC(C)C(=O)N(C)Cc1nc(C(C)(C)C2CCC2)no1	351154676	ALYYBIUBTXQSQL-UHFFFAOYSA-N	279.384	2.762	0	50	CFAA	
CCOC(=O)[C@]1(CCCc2ccccc2)CCCNC1	67879352	KHMUPZPLNLZPJC-QGZVFWFLSA-N	275.392	2.942	0	50	CFAA	
C[C@@H](Nc1nc(N)nc2[nH]ncc12)c1ccc(Cl)cc1	32561050	XKHFDXQZPBOWBQ-SSDOTTSWSA-N	288.742	2.762	0	50	CFAA	
O=C(NCCCc1ccccn1)N1CCCCCCC1	178432328	GFIUYMDDIMYBFO-UHFFFAOYSA-N	275.396	2.990	0	50	CFAA	
CN(C)c1nc2c(c(-c3ccccc3CO)n1)CCCC2	65469300	MDOKFICRJCNMJO-UHFFFAOYSA-N	283.375	2.581	0	50	CFAA	
CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)COC1CCCC1	230150684	XWVOSHBRKNDHKJ-NWANDNLSSA-N	282.380	2.692	0	50	CFAA	
CNC(=O)CCN1C[C@H]2CCCC[C@]21c1ccccc1	230166323	MUMVJEOVVMZBOW-WBVHZDCISA-N	272.392	2.524	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NC(=O)CC[C@H]1CCCO1	252672359	PZGNUQSSCAWKTB-JHJVBQTASA-N	271.426	2.736	0	50	CFAA	
Cc1cc(N2CCCN(Cc3cccc(O)c3)CC2)ccn1	72126444	ILEOJDFREBEONH-UHFFFAOYSA-N	297.402	2.808	0	50	CFAA	
Cn1ncnc1CN1CCC[C@@H](c2ccc(F)cc2)CC1	328587064	MCCLBAGVMHKAAD-CYBMUJFWSA-N	288.370	2.724	0	50	CFAA	
CCc1cc(NC[C@@H](C)n2nc(C)cc2C)n2nccc2n1	72429709	CWFARFBFTQUZMD-CYBMUJFWSA-N	298.394	2.778	0	50	CFAA	
O=C(Cc1ccsc1)N[C@H]1COC2(CCCCC2)C1	218996121	FAEDRCATLBMNSR-CYBMUJFWSA-N	279.405	2.899	0	50	CFAA	
O=C(Nc1ccc(N2CCCCC2)cn1)[C@@H]1CCCCO1	127682472	MNYCWNPGUFVORK-AWEZNQCLSA-N	289.379	2.580	0	50	CFAA	
C[C@@H]1CCO[C@H]1c1nc(COc2ccccc2)no1	128715955	RAQVALQCDFSCIA-ZWNOBZJWSA-N	260.293	2.746	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1ccc(OC(C)C)cc1)CC(=O)N2	72116033	UJFWYGXHFWSWJS-CQSZACIVSA-N	299.374	2.990	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)N[C@H]2CC23CCOCC3)CC1	335357397	HLKOENRWCDFEOR-KBPBESRZSA-N	263.381	2.808	0	50	CFAA	
Cc1occc1C(=O)Nc1cccc(N2CCCNC2=O)c1	174091437	RBRRMECERSHOTK-UHFFFAOYSA-N	299.330	2.760	0	50	CFAA	
Cc1cc(-n2cncn2)ccc1C(=O)N[C@H]1CCCC1(C)C	174980488	GPOHOCLUVDTDRK-HNNXBMFYSA-N	298.390	2.884	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@H]1C[C@H]1c1cccc(F)c1	194968854	HLJKRIXZNFEPGZ-STQMWFEESA-N	274.295	2.716	0	50	CFAA	
COc1ccc(I)c(S)c1	85999759	HHRPQRWGBCLVSZ-UHFFFAOYSA-N	266.103	2.589	0	50	CFAA	
Cc1nnc(CN2C[C@H](c3ccccc3)C(C)(C)C2)n1C	134261958	RGLKFTWCBJZROP-OAHLLOKOSA-N	284.407	2.749	0	50	CFAA	
CCN(Cc1ccccc1)C(=O)NCCSC	426541406	NUBIYDDXBNZNJW-UHFFFAOYSA-N	252.383	2.581	0	50	CFAA	
CCNC(=O)CNc1cccc(Cl)c1Br	190091548	XSTRRLUFAXHCGA-UHFFFAOYSA-N	291.576	2.651	0	50	CFAA	
Fc1cc(Cl)ccc1CNCCCn1cccn1	160888344	KXLTYENGHGOEOK-UHFFFAOYSA-N	267.735	2.856	0	50	CFAA	
Cc1nc(NCc2ccco2)sc1C(=O)NC1CC1	44918708	ODGPJAJGVYFVHT-UHFFFAOYSA-N	277.349	2.549	0	50	CFAA	
CC(=O)c1cc(C[C@@H]2Cc3c(C)nc(C)nc3O2)ccc1O	91416533	KKVHPVUNAUWCJX-CYBMUJFWSA-N	298.342	2.548	0	50	CFAA	
O=C(Cc1cscn1)N1CCC[C@@H]1c1ccco1	96131824	ABNMTRZRPGPAEP-LLVKDONJSA-N	262.334	2.642	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)c2cc(CC(C)C)no2)C1	91625611	XDOZIZMTXWFLAQ-ZDUSSCGKSA-N	294.395	2.762	0	50	CFAA	
Cc1cc(C(=O)N[C@H](c2ncccc2C)C2CC2)on1	97307778	HVUCNKRKKXFQSW-AWEZNQCLSA-N	271.320	2.568	0	50	CFAA	
Cc1sc2ncnc(CCn3ccnc3)c2c1C	91690872	JFTNTQJDPPDVMD-UHFFFAOYSA-N	258.350	2.747	0	50	CFAA	
O=C1CC[C@@]2(CCOC2)CN1Cc1ccc2ccccc2n1	91254982	XZXDEHJFNOBOHP-GOSISDBHSA-N	296.370	2.764	0	50	CFAA	
CC(Cl)(Cl)C(=O)N1CC[C@@H](Nc2ccccc2)C1	180252554	RJCOJUSMVPZFBU-LLVKDONJSA-N	287.190	2.893	0	50	CFAA	
Cc1cc(F)cc2c1CN(C(=O)c1ccncc1)CC2	239359527	AEMLPELKGXATSW-UHFFFAOYSA-N	270.307	2.728	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)N[C@H]1CC[C@H](O)CC1	247743025	PDQZOZUGHOKEKS-RBSFLKMASA-N	273.376	2.526	0	50	CFAA	
O=C(O)Cc1ccc(Br)c(Cl)c1F	300062063	SPRNVLNLEBDLLA-UHFFFAOYSA-N	267.481	2.869	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(Cl)c(Cl)c(OC(F)F)c1	263625159	XGKIXXMLRLHKRC-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
Cc1nc(N)sc1-c1ccn(-c2ccccc2)n1	299755762	DFKUFOPODYRWGH-UHFFFAOYSA-N	256.334	2.886	0	50	CFAA	
Cc1ncsc1CCN(C)C(=O)NCc1cccs1	823633832	UHGRSQUPEJOCTF-UHFFFAOYSA-N	295.433	2.897	0	50	CFAA	
Cc1ccc([C@H]2CCCCCN2C(=O)Cc2ncc[nH]2)o1	1411821641	FFHLZUGZZYGDDE-CYBMUJFWSA-N	287.363	2.998	0	50	CFAA	
Cc1occc1CN(C)C(=O)[C@@H]1CCCO[C@@H]1C(C)C	408474207	JRVOTXSQAWRRAI-HUUCEWRRSA-N	279.380	2.998	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CC(=O)N[C@H](C)C2)cc(C)c1Cl	408432754	PRXKQURXPAJEQC-MNOVXSKESA-N	294.782	2.810	0	50	CFAA	
CCn1cc(Br)c(=O)c(NC(=O)C=C(C)C)c1	408514022	ZYMNCVTXLAEKFC-UHFFFAOYSA-N	299.168	2.535	0	50	CFAA	
CCc1nc([C@H](C)NCc2nnc(C)n2C2CC2)cs1	170077542	FQKBXUKNSBUNSZ-VIFPVBQESA-N	291.424	2.791	0	50	CFAA	
CSC[C@H](C)C(=O)NCc1cccc(-c2cnco2)c1	585130223	KQGVUVDRGJIOJH-NSHDSACASA-N	290.388	2.957	0	50	CFAA	
Cc1noc(C)c1CN1CCC(C2CCNCC2)CC1	1857713144	YYAFFYGHNADSNO-UHFFFAOYSA-N	277.412	2.503	0	50	CFAA	
COc1ccc(-c2cc3nc[nH]c(=O)c3s2)cc1	5080713	YLBLDEDUUJNEOU-UHFFFAOYSA-N	258.302	2.660	0	50	CFAA	
O=C(Nc1nnc(-c2ccncc2)s1)C1CCCC1	13331175	AHKYOITXDVEISL-UHFFFAOYSA-N	274.349	2.729	0	50	CFAA	
O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccncc1	13692321	AELBXFLBMDEDLC-UHFFFAOYSA-N	283.306	2.675	0	50	CFAA	biogenic
CCCOc1ccc(C(=O)Nc2nncs2)cc1	13746512	MXLDLIKPQJKKCE-UHFFFAOYSA-N	263.322	2.579	0	50	CFAA	
CCC(CC)C(=O)N1CCN(CCc2ccccc2)CC1	16604143	QCLSWBRIGBMZBU-UHFFFAOYSA-N	288.435	2.810	0	50	CFAA	
O=Cc1c(Br)cccc1N1CC(F)(F)C1	169725230	UQPHKDSLZRCBOC-UHFFFAOYSA-N	276.080	2.717	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOC2(CCCC2)C1	151514663	YOHPNZKIFXXOBE-JKSUJKDBSA-N	285.387	2.962	0	50	CFAA	
C[C@@H]1C[C@H](n2ccnc2-c2ccncc2)CCN1C	1857722239	SPFKDIDZWVWUOB-TZMCWYRMSA-N	256.353	2.600	0	50	CFAA	
CSc1ccc(NC(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)nc1	335324004	VEJBAUXTFTUNHL-GHMZBOCLSA-N	277.393	2.923	0	50	CFAA	
CSc1ccc(NC(=O)N2C[C@H]3[C@H](C2)C3(C)C)nc1	335324008	VEJBAUXTFTUNHL-QWRGUYRKSA-N	277.393	2.923	0	50	CFAA	
O=C(O)c1c(-c2ccccc2)nnc2ccccc12	161546	UGJHDXUWDLKCDG-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	in-vitro
Cc1cc2ccccc2n1CC(=O)N1[C@H]2CC[C@H]1CC(=O)C2	225426996	MFYQRLVLUYHZDM-GJZGRUSLSA-N	296.370	2.672	0	50	CFAA	
CCOc1ccc2c(c1)CCN(c1ncnc3[nH]ccc13)C2	433533647	MKBVAMDLEDASIU-UHFFFAOYSA-N	294.358	2.919	0	50	CFAA	
CO[C@H]1CCN(C(=O)c2nc(C(C)C)oc2C)CC1(C)C	334547365	WYETWIAWWNTEAC-LBPRGKRZSA-N	294.395	2.994	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@H]1CC(F)(F)CCC1=O	1857778106	DCPGIESJZHXTJA-MRVPVSSYSA-N	263.284	2.516	0	50	CFAA	
Cc1ccc(C(=O)N[C@]2(CO)CC[C@H](C)C2)c(F)c1F	1875330604	VEGMEVPTBOJQRA-BJOHPYRUSA-N	283.318	2.554	0	50	CFAA	
Cc1ccc(F)c(COC(=O)c2cccc3c2nnn3C)c1	1875387929	FTIGAYIJMDHDAJ-UHFFFAOYSA-N	299.305	2.773	0	50	CFAA	
Cc1cc(C)c(CNC(=O)CC2CCNCC2)c(C)c1	237812266	ALGFQLXPXYXJCJ-UHFFFAOYSA-N	274.408	2.618	0	50	CFAA	
Cc1nccn1CCCNc1nc(C(F)(F)F)ns1	253415446	DHUWRDYZGDIUKZ-UHFFFAOYSA-N	291.302	2.564	0	50	CFAA	
O=C(O)CN(C(=O)c1ccc2sccc2c1)C1CC1	262053021	AOILWZBUZYPOJS-UHFFFAOYSA-N	275.329	2.591	0	50	CFAA	
CC(C)(C)C1CC(NCc2cn3cccnc3n2)C1	459592995	PVSLDZRTOIRXAB-UHFFFAOYSA-N	258.369	2.644	0	50	CFAA	
C[C@H]1[C@H](CO)CCN1C(=O)c1csc2ccccc12	336539934	BCBOLFVYPFZKBD-QWRGUYRKSA-N	275.373	2.744	0	50	CFAA	
COc1ccc(-c2noc([C@@H]3CCCNCC3)n2)cc1	650225217	HJMBYHKSSGRXPA-GFCCVEGCSA-N	273.336	2.602	0	50	CFAA	
Cc1cc(NC(=O)CSc2nccn2C)ccc1F	108636	ORRSJSHSDRAXCB-UHFFFAOYSA-N	279.340	2.598	0	50	CFAA	
CCCN1C(=O)O[C@@](C)(CCc2ccccc2)[C@@]1(C)O	1427188	VGHVPUDBKWFNLS-JKSUJKDBSA-N	277.364	2.949	0	50	CFAA	
Cc1cc(C)c(-c2ncc3c(ncn3C)n2)c(C)c1	2100544716	GQRZVATXJTXLGR-UHFFFAOYSA-N	252.321	2.956	0	50	CFAA	
c1ccc([C@@H]2CCc3nnc(CN4CCCC4)n3CC2)cc1	2100557124	NFFINKWGGRCXCC-MRXNPFEDSA-N	296.418	2.994	0	50	CFAA	
C[C@H](NC1=NC[C@H]2[C@H](C)CCCN12)c1cccs1	2325863325	DORKFLRCXROCGN-WOPDTQHZSA-N	263.410	2.869	0	50	CFAA	
COC(=O)[C@@H]1[C@H]2C[C@@]1(c1cccc(C(F)(F)F)c1)CO2	2325872396	VXUHIZSVBFLHPG-MDZLAQPJSA-N	286.249	2.535	0	50	CFAA	
Cc1cccc(S(=O)(=O)NCCc2ccccc2)c1	465811	LIORBEFOYWXZGL-UHFFFAOYSA-N	275.373	2.516	0	50	CFAA	
COc1cc(NCCC[C@H](C)N)c2ncccc2c1	1814403	NBAFIBBHADOTMU-NSHDSACASA-N	259.353	2.783	0	50	CFAA	in-man
O=C([C@@H]1CCCOC1)N1CCC2(CCCC2)CC1	150944304	FSJTXTMNUXVIRF-CYBMUJFWSA-N	251.370	2.596	0	50	CFAA	
CCOC(=O)N1CCN([C@@H](C)CCc2ccccc2)CC1	3683715	IUCYSGPKKKQQBB-HNNXBMFYSA-N	290.407	2.782	0	50	CFAA	
CN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1	4015680	BPLHMCHAQNERQM-UHFFFAOYSA-N	270.332	2.979	0	50	CFAA	
Cc1c(Cl)cccc1-c1ccc(CNCCO)o1	4942916	GWFDFZQYDRYLBN-UHFFFAOYSA-N	265.740	2.990	0	50	CFAA	
C[C@@H]1CCc2c(sc(N)c2C(=O)NCc2ccco2)C1	6250395	JRKAOXFJRBMVPB-SECBINFHSA-N	290.388	2.978	0	50	CFAA	
CCNC(=O)N(CC)Cc1nc(-c2ccc(C)cc2)no1	6743909	ICIZCIRCZLAYSY-UHFFFAOYSA-N	288.351	2.596	0	50	CFAA	
Cc1ccc(CN(C)S(=O)(=O)c2cccs2)cc1	7216935	FBHHPSBGGKSTGC-UHFFFAOYSA-N	281.402	2.877	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1	57354210	BGYFVOHWJYYBER-LLVKDONJSA-N	271.357	2.587	0	50	CFAA	
Cc1ncccc1C(=O)N(C/C=C/c1ccccc1)CCO	55326301	KNVPZRFIOUYRKH-RMKNXTFCSA-N	296.370	2.538	0	50	CFAA	
CCC(CC)[C@@H]1CC(=O)NCc2nc3ccccn3c21	65435250	HIRPGJGJXJVREL-LBPRGKRZSA-N	271.364	2.874	0	50	CFAA	
CC(C)(C)c1ccc(NS(=O)(=O)C[C@@H]2CCCO2)cc1	171802773	VBCZNDUCBOTBBM-AWEZNQCLSA-N	297.420	2.905	0	50	CFAA	
c1ccc(N2CCN(c3ccc4ccccc4n3)CC2)nc1	3071081	DXTNBTZJPPOFDE-UHFFFAOYSA-N	290.370	2.956	0	50	CFAA	
C=CC(=O)N1C[C@H](O)C[C@@H]1c1ccccc1C(F)(F)F	328600746	ZMGCCOJWYYXGQY-BXKDBHETSA-N	285.265	2.526	0	50	CFAA	
O=C(CCc1ccoc1)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O	331535798	NRAKDPQVGIMIJW-XHSDSOJGSA-N	291.391	2.754	0	50	CFAA	
Clc1ccc(CN2CCO[C@@H](c3cccnc3)C2)o1	215632704	KIFUDLDLUMRXMR-CYBMUJFWSA-N	278.739	2.902	0	50	CFAA	
COC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2	35270086	PENHSKQWTCPDFD-UHFFFAOYSA-N	291.347	2.766	0	50	CFAA	
CCCc1cc(C(=O)NCc2cnn3ccccc23)ccn1	72153870	TZEZQZIMBBOXPW-UHFFFAOYSA-N	294.358	2.612	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CCCC[C@@H]2CCC(=O)O)o1	237802069	PEJMGADVZRARQY-GFCCVEGCSA-N	279.336	2.756	0	50	CFAA	
CC(C)N1CCCC[C@@H]1CN1CCC[C@@]2(CCOC2)C1	335241992	VXTFJZCEWPTAOV-IAGOWNOFSA-N	280.456	2.752	0	50	CFAA	
Cc1ocnc1C(=O)N1CCCC[C@H]1c1ccccn1	72428493	NIVSPXGCCSDABL-ZDUSSCGKSA-N	271.320	2.745	0	50	CFAA	
Fc1ccc(Cc2nc(-c3cccnn3)no2)c(Cl)c1	82120738	SGNCSYKASYRCHW-UHFFFAOYSA-N	290.685	2.910	0	50	CFAA	
CCOC(=O)c1ccnc(Oc2cccc(N)c2)c1	83251959	IYMNSTCFTPAUKC-UHFFFAOYSA-N	258.277	2.633	0	50	CFAA	
O=C(O)CCCN1CC[C@H](OCCCc2ccccc2)C1	176926894	NUETZXNHZBPHCO-INIZCTEOSA-N	291.391	2.575	0	50	CFAA	
COc1cccc(OC2CN(C(=O)c3ccoc3C)C2)c1	82160915	MMCIFHKJQVQCGE-UHFFFAOYSA-N	287.315	2.500	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@@H](O)[C@H]2O	44963243	PROQIPRRNZUXQM-KKFZBWNWSA-N	288.387	2.580	0	50	CFAA	endogenous,in-man
CCc1nc(C)sc1CNC(=O)Cc1ccsc1	223498773	UYSDZMWHOUXYJK-UHFFFAOYSA-N	280.418	2.934	0	50	CFAA	
CCCc1nnc(NCc2ccc3c(c2)nc(C)n3C)o1	95378346	USBXWGPSWWWIHA-UHFFFAOYSA-N	285.351	2.829	0	50	CFAA	
C[C@@H]1CCN(c2cnccn2)CCN1Cc1ccccc1	266198403	INXNERIAPVQRCT-OAHLLOKOSA-N	282.391	2.577	0	50	CFAA	
CCc1ccccc1CN1CCC[C@@](CO)(CCOC)C1	91504501	CWWJRFCKPQEBIG-GOSISDBHSA-N	291.435	2.860	0	50	CFAA	
C[C@@H](CCN(C)C)NCc1nc(C(C)(C)C)cs1	94965720	YFJMKQLXALXAAJ-NSHDSACASA-N	269.458	2.870	0	50	CFAA	
CC(=O)c1cccc(-c2cccc(F)c2C(N)=O)c1	96179562	QQXITIVGJYOHSO-UHFFFAOYSA-N	257.264	2.794	0	50	CFAA	
Cc1ccccc1[C@@H](C(=O)NCCc1ccco1)N(C)C	95391402	MLCRGTNRNFLJLZ-INIZCTEOSA-N	286.375	2.550	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)Cn1cccn1	247322956	IFMJGYSSYPKNGK-IIAWOOMASA-N	283.375	2.676	0	50	CFAA	
Cc1[nH]cnc1CN(C)[C@@H](c1ccccn1)C1CC1	244707950	KKRQDLSKJSYYLU-OAHLLOKOSA-N	256.353	2.696	0	50	CFAA	
Cc1[nH]c2ncnc(NC(=O)[C@H]3CC3(C)C)c2c1C	183564600	MCBWLTSVRISQEL-SECBINFHSA-N	258.325	2.559	0	50	CFAA	
O=C(O)[C@H](O)c1cc(OC(F)F)c(Cl)cc1Cl	263624481	QWXQTKWKHQLKCT-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
Cc1ccnc([C@H](NC(=O)c2cc[nH]c2C)C2CC2)c1	534651718	SZTDKVMXOZSUTN-OAHLLOKOSA-N	269.348	2.908	0	50	CFAA	
COC(=O)c1cc(Br)c(C)nc1Cl	260342181	XWYPYOGYRFEUTO-UHFFFAOYSA-N	264.506	2.593	0	50	CFAA	
CC[C@@H](c1ccc(F)cc1)n1cnc2cnccc2c1=O	670437990	XQMOUHLOSIRXGP-HNNXBMFYSA-N	283.306	2.930	0	50	CFAA	
C=CC(=O)N1CCCc2cc(OC(F)F)ccc21	1336703139	XKEJTAIPCQHMDR-UHFFFAOYSA-N	253.248	2.753	0	50	CFAA	
CC[C@H](C(=O)NC1(c2cc(F)ccc2F)CC1)N(C)CC	952970756	FIYTZJLZJYWCOM-CQSZACIVSA-N	296.361	2.800	0	50	CFAA	
CN(Cc1nnc(C2CCC2)o1)c1cccc(O)c1	169996359	FKVNIINPKGPZFA-UHFFFAOYSA-N	259.309	2.679	0	50	CFAA	
CCC1(CC)CCN(C(=O)c2cc(C)n(C)n2)CC1	170600914	YYJWRBDNZONWRP-UHFFFAOYSA-N	263.385	2.771	0	50	CFAA	
Cc1cc(NC(=O)c2ccc3c(c2)OCO3)nc(C(C)C)n1	170605004	GIFFOCKVDNKNBP-UHFFFAOYSA-N	299.330	2.889	0	50	CFAA	
COc1ccc2nc(CN3CCC[C@@H](OC)C3)sc2c1	186940716	PAYOBARLXLBBTE-GFCCVEGCSA-N	292.404	2.916	0	50	CFAA	
C=CC(=O)N1CCO[C@@H](c2nc(C(C)(C)C)cs2)C1	585086896	NWDMHUZXVBVOQM-SNVBAGLBSA-N	280.393	2.527	0	50	CFAA	
Fc1cccc(CN2CCC[C@@H]2c2ncccn2)c1	585116243	NCYCNDZQMVNWOY-CQSZACIVSA-N	257.312	2.953	0	50	CFAA	
Cc1c(CNC(=O)Nc2ncc(C(C)C)s2)cnn1C	192399745	DYHKWRVUBNUXJD-UHFFFAOYSA-N	293.396	2.630	0	50	CFAA	
CCOCC1(C(=O)N2CC(C)(C)[C@H]2c2ccncc2)CC1	567504292	IVAAMTHHYJNACS-CQSZACIVSA-N	288.391	2.808	0	50	CFAA	
Cc1ccc(CN=c2[nH]c(Cl)nc3[nH]ccc23)cc1	1875272119	JDENUJPLGLOAQS-UHFFFAOYSA-N	272.739	2.954	0	50	CFAA	
Cc1ccc2c(N3CC(=O)N(C)[C@@H](C)C3)ccnc2c1C	1506414540	FLRDKWBXWIHBOR-LBPRGKRZSA-N	283.375	2.519	0	50	CFAA	
CN(Cc1cnn(C)c1)Cc1ccccc1CN1CCCC1	1506414182	PDBSDDDVVFEACX-UHFFFAOYSA-N	298.434	2.648	0	50	CFAA	
Cc1nc(CNC(=O)CC2=CCCCC2)sc1C(=O)O	110788129	HXSYREZJOYEPNV-UHFFFAOYSA-N	294.376	2.656	0	50	CFAA	
COC(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	212502091	CJLYYJHJRUTUIO-CVEARBPZSA-N	285.343	2.756	0	50	CFAA	
OCc1nnc(SCC23CCC(CC2)C3)n1C1CC1	333208782	BDASZAQZIIBLPE-UHFFFAOYSA-N	279.409	2.778	0	50	CFAA	
COC(=O)c1cc(Br)ccc1SC	16123711	AUJZLQVDLUTYLJ-UHFFFAOYSA-N	261.140	2.958	0	50	CFAA	in-vitro
Brc1cnc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)nc1	230155247	PPWQOBLIFHJFDV-AXFHLTTASA-N	298.184	2.609	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc(F)c1)OC2=O	12384133	ONASBQWWPGABMM-CVEARBPZSA-N	291.322	2.886	0	50	CFAA	
CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCCC2)c1	12892139	KGKLJACEWJGWGD-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
O=C1OC(c2cccs2)=N/C1=C/c1ccc2c(c1)OCO2	2823531	ZPPRDPVWGYYBAX-UXBLZVDNSA-N	299.307	2.821	0	50	CFAA	
COc1ccc(OC)c(-c2cccc3nc(O)[nH]c23)c1	1857741562	YFRBIRCWCQLVAX-UHFFFAOYSA-N	270.288	2.953	0	50	CFAA	
Cc1cc(Cn2ccnc2-c2ccc(O)nc2)cnc1C	1875240940	JWEBSUOMAHHHJK-UHFFFAOYSA-N	280.331	2.711	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C)c1	340441	UXTUZDVBTDNMIU-QWHCGFSZSA-N	273.332	2.909	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccccc1F	2389133	RJWRQSGZCKYLML-NSHDSACASA-N	283.299	2.866	0	50	CFAA	in-vitro
O=C(NCCc1ccccc1)c1cc(-c2ccco2)on1	3908374	KSWYOFGMLOJPMD-UHFFFAOYSA-N	282.299	2.907	0	50	CFAA	
O=C(N[C@H](CO)c1cccc(Cl)c1F)c1ccco1	252501518	UGZDFNINPXKTLM-SNVBAGLBSA-N	283.686	2.536	0	50	CFAA	
Cc1noc(C)c1C[C@@H](C)NC(=O)NC1CCCCC1	154854001	XCDWYBZKAMREJD-SNVBAGLBSA-N	279.384	2.854	0	50	CFAA	
Cc1coc(C)c1C(=O)N(C)Cc1ccc(C(=O)O)cc1	909133661	FDZRWBDQWSTJBE-UHFFFAOYSA-N	287.315	2.867	0	50	CFAA	
CC1(C)CN(C[C@H](O)c2cccc3ccccc23)C[C@H]1O	815103657	RJBSMCIDUWTGMQ-DLBZAZTESA-N	285.387	2.576	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3C[C@H]4CC[C@H]4C3)n[nH]2)s1	1875271806	CHSQPXMCNNUCJS-PHIMTYICSA-N	287.388	2.929	0	50	CFAA	
C=CC(=O)N[C@H](C)c1nc2c(s1)CCCCC2	1875368180	XNRPKZAPDBYROB-SECBINFHSA-N	250.367	2.775	0	50	CFAA	
CNC(=O)N(C)c1nccc2ccc(Br)cc12	1875344585	MEDZBKREBZSYDI-UHFFFAOYSA-N	294.152	2.773	0	50	CFAA	
Cc1nocc1NC(=O)NCc1cc(-c2ccccc2)on1	1875349957	USUKXJSPCFSMIF-UHFFFAOYSA-N	298.302	2.960	0	50	CFAA	
C[C@H]1c2sccc2CCN1CC(=O)N1CCCCC1	880378194	PSCSSADJHJDYDQ-LBPRGKRZSA-N	278.421	2.680	0	50	CFAA	
CCc1ccccc1CCN1C[C@H](OC)C[C@@H]1c1ncc[nH]1	888079353	ZEEZAWJBDUBKAN-IAGOWNOFSA-N	299.418	2.977	0	50	CFAA	
O=C(Nc1ccns1)[C@@H](C[C@@H]1CCCO1)C(F)(F)F	1774752749	KUUHPIINJNYHDX-JGVFFNPUSA-N	294.298	2.829	0	50	CFAA	
CO[C@H]1CN(Cc2cccc(Cl)c2Cl)CC[C@H]1N	71388724	JDYWZJRZOSXLJH-NEPJUHHUSA-N	289.206	2.541	0	50	CFAA	
C[C@@H]1Cc2cc(CNC3CSCCSC3)ccc2O1	534650124	LSPHXFCJBBRNNJ-LLVKDONJSA-N	295.473	2.948	0	50	CFAA	
c1ccc2c(c1)CC1(CO2)CN(c2noc(C3CCC3)n2)C1	2100556833	JKFDNYPQVPUBIM-UHFFFAOYSA-N	297.358	2.779	0	50	CFAA	
O=Cc1cc(OCc2ccccc2)cc(C=O)c1O	332722	NISXIAFDZWDHCL-UHFFFAOYSA-N	256.257	2.596	0	50	CFAA	
CC(=O)c1cnc2ccccc2c1C(=O)NC1CCC1	2325771196	BSPYLHDIUYWBTM-UHFFFAOYSA-N	268.316	2.720	0	50	CFAA	
CCOc1ccccc1-c1cn(-c2ccc(F)nc2)nn1	2325818206	KJXMWNBSUFRVNV-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
C[C@@H]1C[C@H]2CN(Cc3c(F)ccc4[nH]ccc34)CCN2C1	2325854330	YEMSMSWYPYDAOI-OLZOCXBDSA-N	287.382	2.833	0	50	CFAA	
O=C(NC(=S)Nc1nccs1)c1ccccc1Cl	174094	BDSZHAJDBRTEDD-UHFFFAOYSA-N	297.792	2.923	0	50	CFAA	
CCOC(=O)N1CCN(C2CCCCCCC2)CC1	279569	GONDTTWNVFZOPU-UHFFFAOYSA-N	268.401	2.873	0	50	CFAA	
Oc1ccccc1-c1n[nH]c(-c2ccccc2O)n1	301667	HIZVPOSTRMNMOK-UHFFFAOYSA-N	253.261	2.550	0	50	CFAA	
Clc1cccc2c1nc(-c1ccccc1)n1nnnc21	306977	LYDQKKRBFQTIHA-UHFFFAOYSA-N	281.706	2.993	0	50	CFAA	
CNC(=O)Nc1c(C)cc(Br)cc1C	398259	HLDGNJNFPAVHHH-UHFFFAOYSA-N	257.131	2.817	0	50	CFAA	
Cc1cc(N2CCC(C)CC2)nc(-n2nc(C)cc2C)n1	449169	QNEQAAAVYIGQLU-UHFFFAOYSA-N	285.395	2.824	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1ccc(F)c(F)c1	609555	HYYCYIVNFLUNFS-UHFFFAOYSA-N	293.269	2.991	0	50	CFAA	
CC[C@@H]1CCCCN1C(=O)NC(=O)c1ccccc1	620184	YPOLAGLBGABOIZ-CYBMUJFWSA-N	260.337	2.801	0	50	CFAA	
CCCCCc1nc2sc3c(c2c(=O)n1N)CCCC3	2115821	VAFLFFLUWCVXAR-UHFFFAOYSA-N	291.420	2.783	0	50	CFAA	
CCCn1nccc1Nc1nc(C)nc2cc[nH]c12	2356137549	PJYOGSLVQNXHAE-UHFFFAOYSA-N	256.313	2.616	0	50	CFAA	
COc1cc(-c2cc(F)cc(F)c2OC)c(=N)[nH]c1C	2356151654	RZPLWFKQCRKRMW-UHFFFAOYSA-N	280.274	2.765	0	50	CFAA	
Fc1cnc2ccccc2c1I	2506547	DITDYVZDDKBMGH-UHFFFAOYSA-N	273.048	2.979	0	50	CFAA	
COc1cc(Br)c2nc(N)sc2c1	2582684	VUHZFLUVMSHNAT-UHFFFAOYSA-N	259.128	2.650	0	50	CFAA	
COc1ccc2c(c1)C(=O)[C@H](Cc1cccnc1)CO2	3797630	NDIQCFAOMFJCNI-GFCCVEGCSA-N	269.300	2.524	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@@H](Cc3ccccc3)C2=O)n1	100969592	PATQIIQBBQWPEL-CQSZACIVSA-N	280.327	2.512	0	50	CFAA	
C[C@@H](CC(=O)N1CCCO[C@H](CF)C1)c1ccc(F)cc1	412453293	RJOHVCMHJXGBLZ-SWLSCSKDSA-N	297.345	2.906	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)N[C@H](C)CC)cc1C	8714628	MUDODUIYGSJQTN-GFCCVEGCSA-N	285.409	2.861	0	50	CFAA	
CC(C)CCNC(=O)CCc1ccc2c(c1)OCO2	53664610	MXOXYULVTHCFPX-UHFFFAOYSA-N	263.337	2.510	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2ccc(F)c(CSC)c2)C1	133630038	KBTNQBPSPJGOKA-CYBMUJFWSA-N	296.411	2.513	0	50	CFAA	
O=C(c1ccncc1)N1CCS[C@H]1c1ccccc1	1516333	RTPYEIPXSXERFR-HNNXBMFYSA-N	270.357	2.969	0	50	CFAA	
CC[C@@H](C(=O)NCC1=CCCN(C)C1)c1ccccc1	65423581	SVTBXYISUJNTIQ-MRXNPFEDSA-N	272.392	2.558	0	50	CFAA	
COc1cccc(CN(Cc2[nH]cnc2C)C2CC2)c1	65503504	CKDZXWGMIWWNDL-UHFFFAOYSA-N	271.364	2.891	0	50	CFAA	
O=c1c2c(F)cccc2ncn1CCCCCF	253416174	LYMTXIMKMCRQOR-UHFFFAOYSA-N	252.264	2.675	0	50	CFAA	
C[C@H](N[C@@H]1CC[C@@H]2CCC[C@@H]2C1)c1ccc(O)nn1	329171770	KSNAWBFCMLZDHT-WUHRBBMRSA-N	261.369	2.802	0	50	CFAA	
O[C@@H](CNCc1ccccc1)COc1ccccc1Cl	32151741	UNZUVLQKBIFXJL-AWEZNQCLSA-N	291.778	2.870	0	50	CFAA	
Cc1ocnc1C(=O)N1CCCC[C@@H]1c1ccccn1	72428492	NIVSPXGCCSDABL-CYBMUJFWSA-N	271.320	2.745	0	50	CFAA	
CN(C)c1ccc(CN2C[C@@H]3CCC[C@H](C3)C2)cn1	215771966	ODKXISRDDSTJIB-ZIAGYGMSSA-N	259.397	2.770	0	50	CFAA	
Cc1cc(C)nc(CN2CCCC[C@@H]2CCn2cccn2)n1	77379162	USZQNFVNZKARBH-MRXNPFEDSA-N	299.422	2.735	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@@H]2CCn3ccnc3C2)c(C)c1	328617651	CYWWYHRSRIKINP-OAHLLOKOSA-N	297.402	2.835	0	50	CFAA	
O=C(c1ccc(-c2cnccn2)cc1)N1CCCCC1	32519408	DUSMDRMQZQLFMR-UHFFFAOYSA-N	267.332	2.770	0	50	CFAA	
C(=C/[C@@H]1CCCN1c1cncc2nncn12)\c1cccs1	368780114	RUHMOFPZFPIIQX-FYJFLYSWSA-N	297.387	2.868	0	50	CFAA	
CC(C)C[C@@H](CC(=O)OCc1ccccc1)C(=O)O	36428704	LONNYWTXZKNPBV-ZDUSSCGKSA-N	264.321	2.867	0	50	CFAA	
CC(C)c1ccc(CN2CCC[C@@]3(CCNC3)C2=O)cc1	72133883	IBHOUMFYELVWML-SFHVURJKSA-N	286.419	2.912	0	50	CFAA	
Cn1nccc1CNc1ccc(F)c(Br)c1	133900556	RXRLKRQAISCPCU-UHFFFAOYSA-N	284.132	2.934	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2ccn(C(C)C)n2)o1	292443529	XFDRXKATRHGEDP-UHFFFAOYSA-N	290.367	2.643	0	50	CFAA	
CCC(C)(CC)NC(=O)N1CCC[C@H](c2ccncn2)C1	426589955	JQORQWDHBSMMIA-ZDUSSCGKSA-N	290.411	2.944	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccc(O)cn1)C2	95377891	MTUXTSBMEUDWQR-NSHDSACASA-N	271.316	2.590	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CCCOC1	247225458	XFYVAZXPHUWDRG-XJFOESAGSA-N	251.370	2.593	0	50	CFAA	
Fc1cc2ncnc(N[C@@H]3CCCOCC3)c2cc1F	182997044	OGOZHIQMDOQIJC-SECBINFHSA-N	279.290	2.889	0	50	CFAA	
Cc1noc(-c2ccnc(-c3ccc(C(=O)O)s3)c2)n1	534636909	FCLRYECQAAFEJY-UHFFFAOYSA-N	287.300	2.867	0	50	CFAA	
Oc1cc(F)cc(Br)c1OC(F)F	263623298	GHUWCWDCFUGXGW-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
O=C(O)CCN1CC[C@@H](c2ccc(Cl)cc2)C1	149364984	MZXDJIXJZBJPMX-LLVKDONJSA-N	253.729	2.604	0	50	CFAA	
Cc1ncc(CNC[C@@H]2CCN(c3ccccc3C)C2)cn1	952861197	DRKZOQIFTJIMEP-INIZCTEOSA-N	296.418	2.710	0	50	CFAA	
O=C(O)[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3o2)C1	269173288	ISLMMXPPQUEIHN-MRVPVSSYSA-N	293.706	2.633	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1	221733622	JKLONWCBRRYARS-IRIFAGDHSA-N	291.322	2.599	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H]1CCC[C@@H](C)CC1	276997154	YPOIOCIAYRZXBX-MNOVXSKESA-N	250.342	2.936	0	50	CFAA	
C[C@@H](O)C[C@@H](C)CNCc1ccc(Cl)cc1F	189355709	VRVFCZNDJXJGLV-NXEZZACHSA-N	259.752	2.976	0	50	CFAA	
CC1(C)CCN(CC(=O)NC[C@H]2CCC[C@@H]2C2CC2)C1	572302474	GRHKHCHSQNENJX-HUUCEWRRSA-N	278.440	2.661	0	50	CFAA	
CCc1nccn1C[C@H](C)N1C[C@H]2CC=CC[C@H]2C1	1506399844	QTPJYUCRSFHAOM-SOUVJXGZSA-N	259.397	2.732	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2cc(C)oc2C)cc1	1053840	FNEHDUVWWPNRDT-UHFFFAOYSA-N	273.288	2.935	0	50	CFAA	
COC[C@@H](c1ccccn1)N(C)CCc1cccc(C)n1	1506400231	VJMZGYNQDRDTCO-KRWDZBQOSA-N	285.391	2.647	0	50	CFAA	
C[C@@H](CC(=O)Nc1cc(C(=O)O)cs1)C(F)(F)F	630162157	DNFLXYZWPMPPQA-YFKPBYRVSA-N	281.255	2.973	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	16448469	GBGWKAOYWAYPRL-WKPIXPDZSA-N	251.370	2.687	0	50	CFAA	
CCOC(=O)[C@H](C)Sc1nc2ccccc2[nH]1	13281438	BIIYNBBOZKYDQE-QMMMGPOBSA-N	250.323	2.607	0	50	CFAA	
CCOC(=O)c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1	16134049	PWXZPZZWGOSFGB-UHFFFAOYSA-N	290.168	2.526	0	50	CFAA	
CCN1C(=O)/C(=C2\SC(=S)N=C2O)c2ccccc21	16956939	RFCGASUJGBSYEV-KTKRTIGZSA-N	290.369	2.752	0	50	CFAA	
Sc1nc2cc(I)ccc2o1	169620355	CJLBHXVGZNNSMI-UHFFFAOYSA-N	277.086	2.721	0	50	CFAA	
Cn1cnc2cc(C(=O)OCC=Cc3ccccc3)cnc21	1857532461	SZYYPGIZFXOIDO-UHFFFAOYSA-N	293.326	2.839	0	50	CFAA	
CC(C)C[C@]1(C)CCCN1c1nccn2cnnc12	408524003	PJRVDTFTIFCMBG-AWEZNQCLSA-N	259.357	2.529	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CO)CSCc1ccccc1	2560031	MEZQRZMTIJTPIY-CYBMUJFWSA-N	297.420	2.805	0	50	CFAA	in-vitro
CCc1cccc(CC(=O)N[C@@H]2CCCc3c[nH]nc32)c1	331735009	UJDBBPRWJBIRBY-OAHLLOKOSA-N	283.375	2.708	0	50	CFAA	
O=C(N[C@H]1CC12CCOCC2)N1CCC2(CCCCC2)C1	334690987	YVLZQYWUHWLSFQ-AWEZNQCLSA-N	292.423	2.921	0	50	CFAA	
CC(C)c1cccc(CC(=O)NC[C@@H]2CCC[C@H]2O)c1	457612131	KYJJFOFQKRRNDD-JKSUJKDBSA-N	275.392	2.630	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H](O)C1	20280845	HWNKSGVMOCONJS-KBPBESRZSA-N	277.364	2.772	0	50	CFAA	in-vitro
CC[C@H](CC(=O)Nc1nnc[nH]1)c1ccc(C)cc1	156521403	UBGHBANURSKHEV-LLVKDONJSA-N	258.325	2.636	0	50	CFAA	
C[C@]1(O)CCOC2(CCN(CCCC(F)(F)F)CC2)C1	1704344352	LOCGQYOFZFGVRX-LBPRGKRZSA-N	295.345	2.725	0	50	CFAA	
CCON1CCC(NCCc2ccnc3ccccc23)CC1	926689352	JNCACSNUTSIYRZ-UHFFFAOYSA-N	299.418	2.783	0	50	CFAA	
O=C(N[C@H]1C=CCCC1)c1cc(=O)c2ccccc2o1	1116255229	RSAJUDAEGZDLME-NSHDSACASA-N	269.300	2.632	0	50	CFAA	
O=C1NCC[C@H]1CCOc1ccc(C(F)(F)F)cc1	849855281	VFWZXLIICZVBPY-VIFPVBQESA-N	273.254	2.610	0	50	CFAA	
Cc1ccccc1CNC(=O)[C@H]1Cc2ccccc2CO1	854255687	GXSJCCAMZNCWLR-QGZVFWFLSA-N	281.355	2.753	0	50	CFAA	
Cc1nonc1CN[C@H](C)[C@@H]1C[C@H]1c1cccs1	872137880	RKRUNHDRJSTZPD-DVVUODLYSA-N	263.366	2.721	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)Nc2cnn(C)c2Cl)C1	874434934	HTZRRQDWOPZELF-BDAKNGLRSA-N	270.764	2.774	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)c2csc3nccn23)C1	1875274080	GDFFYGOTJNRCJQ-AOOOYVTPSA-N	263.366	2.514	0	50	CFAA	
C[C@@H]1C[C@H](Nc2ncnc(-c3ccccc3)n2)CN1C1CC1	1875270174	GYMGHJLXGHVYER-OCCSQVGLSA-N	295.390	2.576	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccccc1C(=O)O	242497	WLWHMIHDEXBKCR-UHFFFAOYSA-N	255.273	2.566	0	50	CFAA	
O=c1cc(-c2ccccc2)ncn1C[C@@H](O)c1ccccc1	2325821475	RSUIJFMRTLTRFV-QGZVFWFLSA-N	292.338	2.644	0	50	CFAA	
O=C(NC[C@H]1C=CCC1)Nc1cccc2c1CCO2	879448608	YSKGNKIJSUCANV-NSHDSACASA-N	258.321	2.709	0	50	CFAA	
Nc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1	54418	HSVBNCKBVSVYAR-UHFFFAOYSA-N	278.315	2.707	0	50	CFAA	
O=C(NC(=S)NC1CCCC1)c1ccccc1Cl	146566	ZLCUKQMIVLBDCI-UHFFFAOYSA-N	282.796	2.887	0	50	CFAA	
COc1cccc([C@H](O)c2nc3ccccc3n2C)c1OC	266679	CXDMETCDGABSDK-HNNXBMFYSA-N	298.342	2.672	0	50	CFAA	
CCCC[C@H](Nc1ncnc2ccccc12)C(=O)O	1912274	GRSZPSULRZQMOD-LBPRGKRZSA-N	259.309	2.685	0	50	CFAA	
CCc1ccccc1Nc1nccc(N2CCC[C@H](O)C2)n1	2356153905	ZINRLEDPTLUGSY-AWEZNQCLSA-N	298.390	2.744	0	50	CFAA	
CCOc1ccc(CNCc2ccco2)cc1OC	4488577	SJSYPEUZQZYAOY-UHFFFAOYSA-N	261.321	2.977	0	50	CFAA	
Cc1cc(OCCCNC[C@@H](C)O)cc(C(C)C)c1	4833823	HZLFDIZQBPWQGL-CQSZACIVSA-N	265.397	2.858	0	50	CFAA	
COc1cccc(CNCc2ccc(C(=O)O)cc2)c1	6701560	DMNGUHDNHGEKJQ-UHFFFAOYSA-N	271.316	2.683	0	50	CFAA	
Cc1cc(C)n2nc(C(=O)O)c(-c3ccccc3)c2n1	6746475	ZOXYTRRMQXLSJX-UHFFFAOYSA-N	267.288	2.711	0	50	CFAA	
CCC[C@H](N[C@@H](C)COC(C)C)C(=O)OC(C)(C)C	225718186	LKYMWXKOGGARLY-STQMWFEESA-N	273.417	2.900	0	50	CFAA	
CCC[C@H](C(=O)NC[C@@H]1CCCN1CC)c1ccccn1	225807738	IXHZDLVPTWYMTB-GJZGRUSLSA-N	289.423	2.566	0	50	CFAA	
CCCCn1ncc2[nH]c(-c3ccc4c(c3)OCCO4)nc21	20255418	NSOOQAMXIROHFQ-UHFFFAOYSA-N	298.346	2.998	0	50	CFAA	
Cc1ccc(CNCc2cccc(C3CC3)c2)c(=O)n1C	421377214	FSSQHBWIRJWNPQ-UHFFFAOYSA-N	282.387	2.861	0	50	CFAA	
c1ccc(-c2ccncc2)c(CN2CCOCC2)c1	65370796	DWCRCVPTNDMHJR-UHFFFAOYSA-N	254.333	2.581	0	50	CFAA	
CC(=O)Nc1ccc(-c2nc(C3CC3)n[nH]2)c(C)c1	65434852	QJENVBINHFBBCR-UHFFFAOYSA-N	256.309	2.616	0	50	CFAA	
CC(C)(C)c1ccc(-c2cnn(CCC(N)=O)c2)cc1	67755707	HHRAOMYPRKOPNR-UHFFFAOYSA-N	271.364	2.723	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2ccc3c2CCCC3=O)cc1	1402645	YODKWYHJKWMTAO-UHFFFAOYSA-N	289.356	2.553	0	50	CFAA	
C[C@H](CCC(=O)O)NC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1	253369812	IJKMUPPBVJPFIA-ICCXJUOJSA-N	295.766	2.813	0	50	CFAA	
Cc1cccnc1C[C@@H](C)N(C)Cc1cscn1	216518770	PTBJQILDOHCALC-GFCCVEGCSA-N	261.394	2.910	0	50	CFAA	
CSCc1cc(C(=O)N2C[C@H](C)N[C@@H](C)C2)ccc1F	153716550	PMYDHZCOKITPBP-QWRGUYRKSA-N	296.411	2.511	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(Cc3ccnc(C(C)C)n3)C2)n1	71746772	QJVCBSFKKKSXAJ-INIZCTEOSA-N	299.422	2.860	0	50	CFAA	
CC[C@H](C)N(C(=O)[C@H](C)OC[C@H]1CCCO1)[C@@H](C)CC	241719952	QRANNFHPNJLXAY-ZQDZILKHSA-N	285.428	2.996	0	50	CFAA	
Cc1cc(O[C@@H](C)C(=O)NC2CC2)ccc1Cl	44508718	IKFUMFNSWSHGAT-VIFPVBQESA-N	253.729	2.694	0	50	CFAA	
Cc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1	40780633	HOTBCQLRQJIIHW-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
COCc1nc(C)cc(N2CC[C@H](c3cc(C)ccn3)C2)n1	606444545	FQYPHTJMOUNOHM-AWEZNQCLSA-N	298.390	2.629	0	50	CFAA	
Cc1ccc2ncnc(N3CCC[C@H](CCO)C3)c2c1	606891679	BYTPYKJQCODQSM-CYBMUJFWSA-N	271.364	2.537	0	50	CFAA	
Fc1cccc(C2(CNc3ncncn3)CCCC2)c1	223690781	WUSMERYBAWQQKG-UHFFFAOYSA-N	272.327	2.935	0	50	CFAA	
COC1(c2nc(-c3ccc4[nH]ccc4c3)no2)CCOCC1	289044650	QZGWGNIVCWDXFX-UHFFFAOYSA-N	299.330	2.870	0	50	CFAA	
CC(C)(C)C[C@@H](NC(=O)c1ccno1)c1cccnc1	223842595	XJFXSFUSDHSDKG-GFCCVEGCSA-N	273.336	2.977	0	50	CFAA	
c1nc(-c2ccc3c(c2)OCO3)cc(N2CCCCC2)n1	426662252	NVGWHDSNTMMHTG-UHFFFAOYSA-N	283.331	2.863	0	50	CFAA	
COc1cc(Br)ncc1Br	90411281	DJDWOEGZGVBCMN-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	
NC(=O)c1ccc(C[C@@H]2COc3ccccc3C2)cc1	91350503	DCLDUBNDQZTLAI-ZDUSSCGKSA-N	267.328	2.579	0	50	CFAA	
Cc1nc(CN2CCC[C@@](CO)(CC3CC3)C2)cs1	92066605	DNYPUECLBYLZLK-OAHLLOKOSA-N	280.437	2.826	0	50	CFAA	
Cc1cc(C)c(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)c(C)c1	91440778	OVCYAVCNDDJGGB-JKSUJKDBSA-N	286.419	2.778	0	50	CFAA	
COc1ccc2cc(-c3nc([C@H]4CCOC4)no3)n(C)c2c1	96150251	PPIITIUXYUNFFO-NSHDSACASA-N	299.330	2.741	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)Nc1cc(F)ccc1OC	95523584	NBCIYBXPXZSXCV-LBPRGKRZSA-N	296.342	2.867	0	50	CFAA	
COc1ccc(C)cc1-c1nc([C@@H]2CCOC2)no1	96164224	YTDYGAHGSIBFTK-SNVBAGLBSA-N	260.293	2.558	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)cs1	91894258	JJBUFWIWCJBISV-KGLIPLIRSA-N	280.437	2.715	0	50	CFAA	
CC1(C)CCC[C@@H]1NC(=O)c1cnc(C2CC2)nc1	295084964	IWWRYNLMGMUAKJ-LBPRGKRZSA-N	259.353	2.663	0	50	CFAA	
CN(Cc1cc(Br)no1)C1CCCC1	253393433	BYAIKBSAXTYDBE-UHFFFAOYSA-N	259.147	2.812	0	50	CFAA	
CCCN1CC[C@@H](CN=c2[nH]nc(C)c3ccccc23)C1	534592661	UCTHJVXFFYKJQK-AWEZNQCLSA-N	284.407	2.504	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)CCCN2CC[C@@H](N)C2)cc1	534670950	SNZWNFUDKNNTNQ-MRXNPFEDSA-N	288.435	2.980	0	50	CFAA	
CC[C@@H](NC(=O)c1csc(C)n1)c1ccncc1	822662128	DEDFNTKPUHTHQN-LLVKDONJSA-N	261.350	2.728	0	50	CFAA	
CC(C)c1nccc(CN(C)Cc2cnc3ccccn23)n1	670461881	NFQIKCNDZUNSSQ-UHFFFAOYSA-N	295.390	2.880	0	50	CFAA	
CN(C(=O)c1nccn1C)[C@H]1CCCc2ccccc21	952967955	DDMMWLHNTLQKSO-AWEZNQCLSA-N	269.348	2.570	0	50	CFAA	
CC(C)[C@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1	90635809	SRVKLZFGRUCUHV-AWEZNQCLSA-N	271.357	2.744	0	50	CFAA	in-vitro
c1cc(NCc2ccc3cn[nH]c3c2)cc(-c2nnc[nH]2)c1	168766775	SASHPFLHWMYMEL-UHFFFAOYSA-N	290.330	2.960	0	50	CFAA	
NC(=O)c1ccc(Br)c2ccccc12	82726324	NWAXIBDCVFOCHU-UHFFFAOYSA-N	250.095	2.701	0	50	CFAA	in-vitro
CN(C(=O)c1cn[nH]c1)[C@@H]1CCC[C@@H]1Cc1ccccc1	408513884	ZHEVAOVPSSCKMF-GDBMZVCRSA-N	283.375	2.893	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C(=O)c2ccc3n[nH]cc3c2)no1	726385023	ZBDLJEINUOBUTM-HNNXBMFYSA-N	296.330	2.837	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)CCCn2cncn2)c2ccccc21	585079530	CIPBZMCGSXJFDQ-HNNXBMFYSA-N	298.390	2.845	0	50	CFAA	
CCOCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1cc(C)ccc12	1615612722	MBMAHNLFNSMZPM-XJKSGUPXSA-N	290.363	2.597	0	50	CFAA	
COCCCOCCC(=O)Nc1cnc2ccsc2c1	1615614250	FKYRTSTYUGOJAT-UHFFFAOYSA-N	294.376	2.678	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)NC[C@H]1CCCCCN1	219894241	KASHGKNKZUZXAF-GFCCVEGCSA-N	296.798	2.611	0	50	CFAA	
COc1cnc(C)cc1-c1ccc2c(c1)CN(C)C2=O	1875241045	MZCMIGAGWRGMTF-UHFFFAOYSA-N	268.316	2.651	0	50	CFAA	
CCc1csc([C@H](C)NC(=O)c2c[nH]cc2C)n1	585088013	HEKLQFZYHAZQOT-VIFPVBQESA-N	263.366	2.833	0	50	CFAA	
CC(=O)c1cccc(-n2nc(C(C)=O)c(C(C)=O)c2C)c1	12408262	RTTJHXXZFFVJAN-UHFFFAOYSA-N	284.315	2.789	0	50	CFAA	
Fc1ccccc1-c1nc2c(cnn2CC2CC2)[nH]1	19229529	LIWJVCKPPLCNSR-UHFFFAOYSA-N	256.284	2.976	0	50	CFAA	
CCN(CC)C(=O)c1cc(-c2ccc(OC)cc2)on1	3907858	XHVTXRSIWQMOKK-UHFFFAOYSA-N	274.320	2.832	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)NCc2ccc(F)cc2)c1	4841925	PPRJMUNZUOWATH-UHFFFAOYSA-N	287.290	2.681	0	50	CFAA	
CCc1nnc(SCC(=O)Nc2ccccc2)n1CC	6702341	ZOXBBAFOEWEDEV-UHFFFAOYSA-N	290.392	2.591	0	50	CFAA	
OCCn1ccnc1-c1ccc2cc(Cl)ccc2n1	1857685284	GTDZGLMEAUZQRC-UHFFFAOYSA-N	273.723	2.744	0	50	CFAA	
CCc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	291435	LHKPBRVLFORIKT-CHWSQXEVSA-N	273.332	2.855	0	50	CFAA	
C[C@@]1(C(=O)N2CCC(c3ccncc3)CC2)CCCCO1	335120108	IHVYCUHPFKQUSI-KRWDZBQOSA-N	288.391	2.747	0	50	CFAA	
C[C@@H](Cc1ccccn1)NC(=O)NCc1cccc(F)c1	654364662	CEPJXJRQJWPQIX-LBPRGKRZSA-N	287.338	2.651	0	50	CFAA	
Cc1nc(CC(=O)N2CCC[C@@H]2c2cccc(C)c2C)n[nH]1	669118752	ZICCVAZTWQPNSP-OAHLLOKOSA-N	298.390	2.636	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@H]2C[C@@H](C(=O)O)C2)cc1C	263348701	UXBYXEFMMRBDBI-AOOOYVTPSA-N	281.739	2.550	0	50	CFAA	
C[C@@H](NC(=O)c1scnc1C(C)(C)C)c1cnn(C)c1	266996428	JIBDVHCWIAOBKX-SECBINFHSA-N	292.408	2.665	0	50	CFAA	
O=C(O)c1ccc(CN2CCCCC[C@H]2CO)cc1Cl	903934056	HUTOGFKRPARJBK-LBPRGKRZSA-N	297.782	2.775	0	50	CFAA	
COc1cc(NC(=O)c2ccc(CC(C)C)s2)nn1C	935454549	VCEZHOFIQUTZFO-UHFFFAOYSA-N	293.392	2.941	0	50	CFAA	
CCc1nnc([C@H]2CCCN(Cc3ccn(C)c3)[C@H]2C)o1	1775959426	WEUKIRVVHLUWGL-JSGCOSHPSA-N	288.395	2.739	0	50	CFAA	
CC(C)OC[C@](C)(C(=O)O)n1cc(-c2ccccc2)cn1	1776003905	JQMQNLAZOXPFMK-MRXNPFEDSA-N	288.347	2.775	0	50	CFAA	
O=C(c1cc2c(s1)CCCC2)N1CCSCC1	49213201	KDRWTVVYYBNLNF-UHFFFAOYSA-N	267.419	2.816	0	50	CFAA	
Cc1ccc(C(=O)N(C[C@H]2CCCN2)C2CC2)cc1C	186528581	BGEDEMMHKBYOOS-OAHLLOKOSA-N	272.392	2.660	0	50	CFAA	
COc1ccc(NC(=O)c2c(C)noc2C)c(OC)c1	251947	HLIZTHSZMRXFMV-UHFFFAOYSA-N	276.292	2.561	0	50	CFAA	
On1c(-c2cccc(Cl)c2)nc2c1CCc1nonc1-2	300123	FQIMUNQMMRASAG-UHFFFAOYSA-N	288.694	2.589	0	50	CFAA	
COc1ccc(OC)c(C(=S)N2CCCCC2)c1	462609	PYBUULFAIJNQFF-UHFFFAOYSA-N	265.378	2.865	0	50	CFAA	
Cc1ccccc1CSc1nnc(-c2cccnc2)n1N	531222	GMKXAJNJAWGOJD-UHFFFAOYSA-N	297.387	2.655	0	50	CFAA	
COc1cc(OC)cc(C(=O)Nc2ncc(C)s2)c1	1054137	YDHLWCFXFCBQBV-UHFFFAOYSA-N	278.333	2.721	0	50	CFAA	
COc1cccc(Nc2nc(C(=O)O)cs2)c1	2528911	KZHXAIJZHBKLQZ-UHFFFAOYSA-N	250.279	2.594	0	50	CFAA	
Cc1ccc(Cl)c(OCC(=O)N2CCCC2)c1	2872506	YFWQDROECQIYPX-UHFFFAOYSA-N	253.729	2.650	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C[C@H](C(=O)O)[C@H]2CCCO2)c1	3191750	MFUTVRUMCVMZMZ-UONOGXRCSA-N	291.347	2.512	0	50	CFAA	
CC(C)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2	4476469	YKVYCEMSGXHUHO-UHFFFAOYSA-N	280.393	2.710	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNC[C@H]1c1ccccc1	54959985	DVOURBIBCQYVCC-ZDUSSCGKSA-N	262.353	2.568	0	50	CFAA	
CC(C)CC(=O)N1CCN(CCCc2ccccc2)CC1	22146614	YJELMBURABRMLO-UHFFFAOYSA-N	288.435	2.810	0	50	CFAA	
CCCc1cnc(C)nc1-c1cc(C)cc2c1O[C@@H](CN)C2	67947750	JXQADTQEUZIBIO-OAHLLOKOSA-N	297.402	2.975	0	50	CFAA	
C[C@H](N)CN(Cc1ccccc1)C[Si](C)(C)C	409420690	FETABIQTJHAXNZ-ZDUSSCGKSA-N	250.462	2.713	0	50	CFAA	
O=C(NCCCCc1ccccc1)[C@H]1CCCCO1	215202340	QAYYNJRXNIISGR-OAHLLOKOSA-N	261.365	2.695	0	50	CFAA	
O=C(CCO)N1CCC[C@H](CCc2c(F)cccc2F)C1	71752659	ODBBAAYOKVBNRD-GFCCVEGCSA-N	297.345	2.518	0	50	CFAA	
O=C(Nc1ccc(F)cn1)N1CCC[C@H]1c1ccncc1	122543516	ZQKGVCMECYUCDW-ZDUSSCGKSA-N	286.310	2.985	0	50	CFAA	
CCCc1ccc(CN2CCC[C@](O)(CN(C)C)CC2)o1	72161007	LERDGMWGEGIJHY-QGZVFWFLSA-N	294.439	2.511	0	50	CFAA	
COc1c(C(C)=O)c(OC(C)=O)c(OC)c2occc12	71772819	DHRUJZYREHSENL-UHFFFAOYSA-N	278.260	2.578	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)s1	262702546	AYZZDTQURFYIIF-ZLKJLUDKSA-N	299.351	2.514	0	50	CFAA	
c1nc(-c2noc(-c3cnc([C@@H]4CCCO4)s3)n2)co1	333215589	QOTUEFCIXNFGJD-QMMMGPOBSA-N	290.304	2.700	0	50	CFAA	
Cc1nccn1CCN(C)CCCc1ccccc1	215219759	OXKJBXCFOQEUQS-UHFFFAOYSA-N	257.381	2.756	0	50	CFAA	
O=C([C@@H]1C[C@H]1C(F)(F)F)N1CCC[C@H]1c1cccnc1	448615384	VRUUSYKVOVMZRG-UTUOFQBUSA-N	284.281	2.944	0	50	CFAA	
CC(=O)N1CC[C@H](CN(C)C[C@@H](C)Cc2ccccc2)C1	239351918	AANISFHAJRWIDP-MAUKXSAKSA-N	288.435	2.665	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N[C@H](CC(=O)O)c1ccccc1Cl	241588225	PAZBOJQAECXGSN-UBHAPETDSA-N	281.739	2.628	0	50	CFAA	
CC(=O)NC(C)(C)c1noc(C(C)(C)c2ccccc2)n1	177731638	CLCAARZBTDDSGY-UHFFFAOYSA-N	287.363	2.767	0	50	CFAA	
CCN1CCCC[C@H]1CN=c1cc[nH]c2ccccc12	427370475	RZSVEBNBQZEAOQ-AWEZNQCLSA-N	269.392	2.943	0	50	CFAA	
C[C@@H](NC(=O)N1CCSCC1)c1ccc2[nH]ccc2c1	426661401	WVHHLAGHKWHTGA-LLVKDONJSA-N	289.404	2.987	0	50	CFAA	
COC(=O)c1cccc(-c2cc(OC)ccc2O)c1	97757152	OZAACXUICCBKFH-UHFFFAOYSA-N	258.273	2.854	0	50	CFAA	
COC[C@H]1CCCN(Cc2ccc(F)c(OC)c2)C1	93338095	DLCQFZKIMNQRPF-ZDUSSCGKSA-N	267.344	2.693	0	50	CFAA	
O=C(O)c1cccc([C@@H]2CCCN(C(=O)c3ccc[nH]3)C2)c1	95388215	NZKLSYDAIKMTAS-CQSZACIVSA-N	298.342	2.733	0	50	CFAA	
CC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1coc(C)n1)C2	91818709	QVQZHAMSAGJKPJ-DOTOQJQBSA-N	289.423	2.845	0	50	CFAA	
COc1ccccc1CNc1nnc(C2CCC2)o1	95368665	ZAOOUUGYRXECMB-UHFFFAOYSA-N	259.309	2.958	0	50	CFAA	
CN(CCn1cnc2ccccc21)C[C@@H]1CCCCO1	252500555	SXQWHHBQEHWTHQ-AWEZNQCLSA-N	273.380	2.537	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)N2CCC[C@@H](O)CC2)cc1	584898874	PCNSADNXULGPLX-OAHLLOKOSA-N	290.407	2.559	0	50	CFAA	
Cc1noc(C)c1Cc1ncnn1C1Cc2ccccc2C1	670451695	PMFRBVBDYDBSBA-UHFFFAOYSA-N	294.358	2.814	0	50	CFAA	
Cc1cccc2nc(CN(C)[C@@H]3CCSC3)[nH]c12	670441770	LYEOYUHBHJFJOU-LLVKDONJSA-N	261.394	2.809	0	50	CFAA	
Cc1nc2ccc(C(=O)NCc3cncn3C3CC3)cc2o1	670436146	QASCLNIGRDZSFV-UHFFFAOYSA-N	296.330	2.598	0	50	CFAA	
Cc1cc(Cl)ncc1I	55161697	GGKYISVMVRLEDY-UHFFFAOYSA-N	253.470	2.648	0	50	CFAA	in-vitro
Cc1ncc(CNC[C@@H]2CCCN(C3CCCC3)C2)cn1	952973275	CBELLQNXDOCHSE-HNNXBMFYSA-N	288.439	2.529	0	50	CFAA	
Cc1ccc(CN(CCN(C)C)C(=O)[C@@H]2CC2(C)C)cc1	952968590	NIAUIQHHDZIEMR-INIZCTEOSA-N	288.435	2.931	0	50	CFAA	
CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1	269844392	CIMJHKABACHLOM-UHFFFAOYSA-N	272.352	2.753	0	50	CFAA	
CCOC1(c2nc(-c3cccc(O)n3)no2)CCCC1	585120533	UCGAXLYCFPUZSD-UHFFFAOYSA-N	275.308	2.643	0	50	CFAA	
Cc1cc(C[C@H](C)N[C@@H]2CCCc3occc32)n[nH]1	193029696	SMWCJZMZVYIIAW-IINYFYTJSA-N	259.353	2.909	0	50	CFAA	
N[C@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)CC1	97413392	OGLQAFXYTBODCH-LBPRGKRZSA-N	288.313	2.898	0	50	CFAA	
COc1ccc(CCNC(=S)NC2CCCC2)cc1	469397	UZHCMDMNNCLDQF-UHFFFAOYSA-N	278.421	2.644	0	50	CFAA	
COc1ccc(-c2c(C)nn3cccnc23)cc1F	1506422333	OEDRJSMJEQEXJY-UHFFFAOYSA-N	257.268	2.852	0	50	CFAA	
Cc1nnc(NC(=O)/C=C/c2cccs2)s1	369093	ZNEDEMLUONIBSN-SNAWJCMRSA-N	251.336	2.560	0	50	CFAA	
Sc1nnc2c(n1)[nH]c1ccc(Br)cc12	17877708	QFJVRRZSQIPAMW-UHFFFAOYSA-N	281.138	2.557	0	50	CFAA	
CCCn1nnnc1CN[C@@H]1CCCC[C@H]1C(C)(C)C	119472874	PHNMJOXJYDAQFK-CHWSQXEVSA-N	279.432	2.778	0	50	CFAA	
Cc1cc(CNc2ccccc2CS(C)(=O)=O)sn1	585085445	PRQZULACQDKGCK-UHFFFAOYSA-N	296.417	2.608	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)NC2CCCC2)cc1	6725404	FICDVTIAVMQVRY-UHFFFAOYSA-N	276.336	2.927	0	50	CFAA	
CCCCN(Cc1cnc(C(=O)O)cn1)C1CCCC1	1772709058	HKSGJKIFFIOLRQ-UHFFFAOYSA-N	277.368	2.720	0	50	CFAA	
CC(=O)c1nnn(-c2ncc(Cc3ccccc3)s2)c1C	1775970394	ALNYBSANCHAGAF-UHFFFAOYSA-N	298.371	2.826	0	50	CFAA	
Cc1nc2ncc(-c3cc(Cl)c(O)cc3C)cn2n1	1772817690	VBPVOFNIKQCMPK-UHFFFAOYSA-N	274.711	2.767	0	50	CFAA	
Fc1ccccc1-n1c(S)nnc1-c1ccncc1	5927325	YNIFODUENKAMOF-UHFFFAOYSA-N	272.308	2.757	0	50	CFAA	
Cc1ccccc1CC[C@@H]1CCCN(S(C)(=O)=O)C1	11764676	BXRAFMGNZOTVSK-AWEZNQCLSA-N	281.421	2.599	0	50	CFAA	
COCCn1c(-c2ccc(F)cc2)nc2ccccc2c1=O	13637356	AOXWJCPCPONPJO-UHFFFAOYSA-N	298.317	2.849	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1F	5556931	JVDDWEXDTRQODJ-UHFFFAOYSA-N	291.253	2.988	0	50	CFAA	
O=c1c2ccccc2nnn1Cc1cccc2ccccc12	3361724	BXWAEHKKGOXBPZ-UHFFFAOYSA-N	287.322	2.993	0	50	CFAA	
CCCN1C[C@@H]2CC[C@H]1CN(c1nnc(C(C)C)s1)C2	248154283	CPCDFXNOCWWKIF-STQMWFEESA-N	294.468	2.972	0	50	CFAA	
O=CN1CCC[C@H]1c1nc(Cc2ccccc2Cl)no1	585133269	CSYSQPUEKUVIBI-LBPRGKRZSA-N	291.738	2.607	0	50	CFAA	
CC[C@@H]1OCC[C@H]1NC(=O)c1cc(F)cc2ccoc12	822488367	LUJDPAFFJQEKLR-OLZOCXBDSA-N	277.295	2.869	0	50	CFAA	
CC(C)c1cc([C@@H]2CCCN(C(=O)C3CC3)C2)n[nH]1	831925342	DWJYGQILMNELIM-GFCCVEGCSA-N	261.369	2.649	0	50	CFAA	
Cc1cc2ccccc2nc1C(=O)N1CCCC[C@@H]1CCN	876846408	BODPDVZCIIIMBN-OAHLLOKOSA-N	297.402	2.887	0	50	CFAA	
C=CC(=O)N(Cc1ccc(Cl)s1)CC1(C)COC1	1875374368	MCPUNTSJJJCEPX-UHFFFAOYSA-N	285.796	2.953	0	50	CFAA	
CC(C)(O)c1ccc(OC[C@H]2C[N@@]2C2CCC2)cc1	1875380324	LUXBHVBMZJSONL-PBHICJAKSA-N	261.365	2.530	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC2CCC3(CC2)N=N3)c(C)c1	1775991639	SNJYHTFAWNRFEA-UHFFFAOYSA-N	293.392	2.686	0	50	CFAA	
CCOP(=O)(CC(=O)NCc1cccc(C)c1)OCC	1776004639	WLSBFIXDRZAVJI-UHFFFAOYSA-N	299.307	2.877	0	50	CFAA	
CN1CCC[C@@H]1CNc1nnc(-c2ccccc2)s1	90083117	DUDOHUKPQSSQON-GFCCVEGCSA-N	274.393	2.711	0	50	CFAA	
CN(Cc1cccc(C(=O)O)c1)[C@H]1CCOC(C)(C)C1	97729997	HRRZZEAISHXAEI-AWEZNQCLSA-N	277.364	2.774	0	50	CFAA	
O=C(C[C@H]1COc2ccccc2O1)NCCc1ccccc1	376835	KONGCBCTWMIGJS-HNNXBMFYSA-N	297.354	2.575	0	50	CFAA	
c1ccc2c(c1)cnn2[C@H]1CCN(c2ccncc2)C1	2325741912	HXENABDLHKMBIH-HNNXBMFYSA-N	264.332	2.883	0	50	CFAA	
C[C@@H]1CCc2c(sc3c2C(=N)N2CCCN=C2N3)C1	1857795653	FOXCHKRBMHGRKI-MRVPVSSYSA-N	274.393	2.685	0	50	CFAA	
COc1ccc(/C=C/C(=O)NC(C)C)cc1Br	117954	BPNVXFXSRAXIHM-FNORWQNLSA-N	298.180	2.996	0	50	CFAA	
O=C(O)CSc1nnc(-c2cccc(Cl)c2)o1	417676	XXHSDTUYWNIQPA-UHFFFAOYSA-N	270.697	2.567	0	50	CFAA	
CCCN(CCC)S(=O)(=O)c1ccc(OCC)cc1	453614	YNMUOGOOTXDMSH-UHFFFAOYSA-N	285.409	2.896	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2ccccc2O)c1	454593	PUPNBRLGUKKTGK-UHFFFAOYSA-N	271.272	2.570	0	50	CFAA	
CC(=O)Oc1cccc(NC(=O)Cc2ccccc2)c1	6746234	GGTDGPWKMOYDCV-UHFFFAOYSA-N	269.300	2.793	0	50	CFAA	
CC1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1	7459624	XYXWYEOTTXQXPN-UHFFFAOYSA-N	290.411	2.669	0	50	CFAA	
Cc1ccccc1CN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	101026969	BEELKLAPTNMTEH-DARAHFNDSA-N	281.355	2.692	0	50	CFAA	
CCN(Cc1noc(CC(C)C)n1)C(=O)[C@H]1CC=CCC1	55107457	MZTZGUQMEQBKNN-ZDUSSCGKSA-N	291.395	2.973	0	50	CFAA	
CCN(CC)CCN(CC)Cc1cc(OC)ccc1OC	22027490	HWRPRFNFEKGASM-UHFFFAOYSA-N	294.439	2.868	0	50	CFAA	
COCc1c(-c2nc(CCc3ccccc3)n[nH]2)noc1C	67724790	YOKNOWQIOCIILG-UHFFFAOYSA-N	298.346	2.700	0	50	CFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSC(=N)N	22015263	UULDNRPGJFTOQX-VWYCJHECSA-N	272.414	2.617	0	50	CFAA	
Cc1c(CN2CCO[C@H](CCCC(C)C)C2)cnn1C	20351878	IPPLGOZSWKNVBO-MRXNPFEDSA-N	279.428	2.756	0	50	CFAA	
O=C(O)c1ccccc1CN1CC[C@@]2(O)CCCC[C@H]2C1	67948022	JDHQUKRXZRUVKW-YOEHRIQHSA-N	289.375	2.512	0	50	CFAA	
Cc1ccc([C@@H](CNc2nccnc2N(C)C)N(C)C)cc1	302195626	OLDHVLSOJMQNFP-OAHLLOKOSA-N	299.422	2.566	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1CO	253421774	UOPOBIKAXFOJFI-UHFFFAOYSA-N	273.307	2.556	0	50	CFAA	
COc1ccccc1-c1ccc(-n2cnnc2)cc1	65508627	YJHYELGMKLCQAX-UHFFFAOYSA-N	251.289	2.943	0	50	CFAA	
Cc1cc(=NC[C@H]2CCO[C@@H]2c2ccccc2)[nH]nc1C	328612367	OMPJKLBQHHGDIN-NVXWUHKLSA-N	283.375	2.705	0	50	CFAA	
CS[C@@H]1CCCCN(C(=O)Nc2ccc(F)cn2)C1	123130530	FTKSYYLNIPJPSN-LLVKDONJSA-N	283.372	2.970	0	50	CFAA	
CC(C)N(C)C(=O)NC1CCN(c2cccs2)CC1	155506341	BAHGWRLQUUQNOW-UHFFFAOYSA-N	281.425	2.767	0	50	CFAA	
Nc1ccnc(CN2[C@H]3CC[C@@H]2C[C@H](c2ccccc2)C3)n1	282463748	NECSUQJJJKZTJK-MUJYYYPQSA-N	294.402	2.969	0	50	CFAA	
Cc1ccc(C(=O)O)c(N2C[C@H]3C4CCC(CC4)[C@H]3C2)n1	71749373	RFKJTVJRMRFCOH-VWSDQGQDSA-N	286.375	2.961	0	50	CFAA	
c1cnc2ccc(-c3cc(-n4cccn4)ncn3)cc2c1	32534850	XODBJGGTADSDJS-UHFFFAOYSA-N	273.299	2.878	0	50	CFAA	
Cc1cccc(N[C@@H](C)C(=O)N2CCCC[C@@H]2C)n1	157361614	QZOCZWUHMPESQS-STQMWFEESA-N	261.369	2.591	0	50	CFAA	
C[C@@H](CO)n1cnc2sc(-c3ccccc3)cc2c1=O	32581067	YQTMSDOZKKOAHZ-JTQLQIEISA-N	286.356	2.678	0	50	CFAA	
CO[C@H]1CCCN(C(=O)Nc2ccc(F)cc2C)C1	76500708	PYPPWWOCUZZAJH-LBPRGKRZSA-N	266.316	2.777	0	50	CFAA	
O=Cc1ccc(F)cc1N1CCN(Cc2ccccc2)CC1	43199374	APYICXAHLYXWOC-UHFFFAOYSA-N	298.361	2.960	0	50	CFAA	
Cc1cc(CC(=O)N2CCCC[C@H]2c2cc(C)on2)on1	222319421	OHNBSQZUTZKZPU-AWEZNQCLSA-N	289.335	2.576	0	50	CFAA	
CNc1nnc(SCc2cnc(C)s2)s1	194594000	MNHAEZXXLFHQLE-UHFFFAOYSA-N	258.397	2.637	0	50	CFAA	
O=C(c1ncco1)c1ccccc1Br	85651117	LTTINUONCOJUFL-UHFFFAOYSA-N	252.067	2.668	0	50	CFAA	
CCCC(CCC)S(=O)(=O)CCOC(C)C	176949778	IYAOHQZXNYFQRC-UHFFFAOYSA-N	250.404	2.795	0	50	CFAA	
COc1cc(-c2cccc([C@H](C)OC)c2)nc(OC)n1	426544286	DNKKEAFEOALKST-JTQLQIEISA-N	274.320	2.868	0	50	CFAA	
CCNC(=O)c1ccnc(-c2ccc(F)c(C)c2)c1	97602463	ASLPIYRKCQRJSK-UHFFFAOYSA-N	258.296	2.946	0	50	CFAA	
CO[C@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1	234860568	XLYFUFJTWUWSCW-AWEZNQCLSA-N	265.328	2.509	0	50	CFAA	
COc1ccccc1OCCCN(C)C(=O)[C@H]1CC12CC2	97797357	HHVUZYYGQXTMMH-CYBMUJFWSA-N	289.375	2.723	0	50	CFAA	
CC(C)(C)c1nc2c(c(=O)[nH]1)Cc1ccccc1OC2	95516582	VXAOUURHSMGIKP-UHFFFAOYSA-N	270.332	2.551	0	50	CFAA	
COc1cc(CN[C@H]2C[C@H]3CC[C@H]2C3)cc(OC)c1	247918278	XAFMGMIXOREPAN-RBOXIYTFSA-N	261.365	2.982	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2ncccc2c1	245391929	NYXNDEXQQNVIMM-YXAMBPQSSA-N	290.322	2.546	0	50	CFAA	
CSCc1noc(CN(C)C2Cc3ccccc3C2)n1	252488408	IRILRDNEDVMCLH-UHFFFAOYSA-N	289.404	2.532	0	50	CFAA	
O=C(O)Cc1snc2ccc(Br)cc12	214792127	RYYXLSJDMFRNTP-UHFFFAOYSA-N	272.123	2.686	0	50	CFAA	
CCOC(=O)CC(=O)C(F)(F)c1ccc(Cl)cc1	261494777	FZTDHVIJYHIZMT-UHFFFAOYSA-N	276.666	2.954	0	50	CFAA	
O=C(O)[C@@H](O)c1c(Cl)ccc(OC(F)F)c1Cl	263623524	IFPGJCAVIUHGJF-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
CC(=O)Nc1nnc(SCc2ccccc2)s1	2504361	CXGNGMANBKYIEF-UHFFFAOYSA-N	265.363	2.789	0	50	CFAA	
CC(C)O[C@H](C)C(=O)NCc1c[nH]nc1-c1ccccc1	299801836	XZMABTNFMUUZMQ-GFCCVEGCSA-N	287.363	2.506	0	50	CFAA	
CN(Cc1cc2cc(F)ccc2[nH]1)Cc1ccnn1C	670434428	LLPZBNITYZNJDE-UHFFFAOYSA-N	272.327	2.673	0	50	CFAA	
Cc1cc(-c2ccc(S(C)(=O)=O)cc2)ccc1O	65340573	BSYKWBZBWWYDAB-UHFFFAOYSA-N	262.330	2.771	0	50	CFAA	in-vitro
O=C(N[C@@H]1CCCc2cn[nH]c21)N1CCCCCCC1	269020971	IDOLSWCBTCEJLA-CYBMUJFWSA-N	276.384	2.763	0	50	CFAA	
CCC(=O)[C@H]1CCCCN1C(=O)c1cc(CC)ccn1	274792478	LPTSADSEZQKFTR-CQSZACIVSA-N	274.364	2.618	0	50	CFAA	
OC1(CN[C@@H]2CCN(c3ccc(Cl)cc3F)C2)CCC1	629606464	HRTPTKGNDRBANL-GFCCVEGCSA-N	298.789	2.562	0	50	CFAA	
CCn1ccnc1NC(=O)[C@@H]1CCCCN1C1CCCC1	562717116	PQQIVQBCDDPFEH-AWEZNQCLSA-N	290.411	2.639	0	50	CFAA	
Cc1ncc(CN(C)[C@H](C(=O)O)c2ccccc2F)s1	573009195	VSOFABPKMGUJNE-ZDUSSCGKSA-N	294.351	2.848	0	50	CFAA	
CCc1oc2ccccc2c1C(=O)N1CCC(CN)CC1	1615002807	SMFWDJNKAHGPEI-UHFFFAOYSA-N	286.375	2.806	0	50	CFAA	
Cc1cnc(Cl)c2c(Br)cn(CCN)c12	1501018264	RUDMWWOUAPJXKP-UHFFFAOYSA-N	288.576	2.719	0	50	CFAA	
CCc1nc(CN2CCc3ccc(F)cc3[C@H]2C)n[nH]1	1506407820	UUPTZCGOMKIORK-SNVBAGLBSA-N	274.343	2.626	0	50	CFAA	
OC[C@H]1CCC[C@@H](n2ccnc2-c2nccs2)C1	1875248542	WTZRPJSEGBATHU-WDEREUQCSA-N	263.366	2.730	0	50	CFAA	
Ic1ccc2ncccc2c1	21297837	WKTASELJZCIVBR-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	in-vitro
COc1cc(Cl)ccc1C(=O)N1CC[C@]12CCCOC2	1875296436	XEAMLTCAGCKKJT-HNNXBMFYSA-N	295.766	2.744	0	50	CFAA	
O=C(NC1CCC1)c1coc(COc2ccccc2)n1	11999232	JOUAHXWAWPRLIV-UHFFFAOYSA-N	272.304	2.536	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CCN(Cc3ccco3)CC2)c1	16603011	XNWGETBPTGQCLN-UHFFFAOYSA-N	298.386	2.854	0	50	CFAA	
Cc1cc(C)n(S(=O)(=O)c2cccc3ccccc23)n1	19943765	ARJNSCHNRDIZDC-UHFFFAOYSA-N	286.356	2.890	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCc2ccccc2C1	2497953	GLXLUJRDACXMNQ-UHFFFAOYSA-N	268.316	2.751	0	50	CFAA	
O=C(Nc1ccnnc1)N1CCC[C@@H](CC(F)(F)F)C1	333890922	XCBZEPNKYOUFRS-VIFPVBQESA-N	288.273	2.673	0	50	CFAA	
C[S@@](=O)CCCNc1ccnc2c(F)cc(F)cc12	159415128	CYNLSOMTVBWHSG-IBGZPJMESA-N	284.331	2.694	0	50	CFAA	
CC1CCN(CCCNC(=O)c2cccs2)CC1	10540306	VYTXGBAJSXCSLS-UHFFFAOYSA-N	266.410	2.600	0	50	CFAA	
FC(F)(F)c1ccc(-c2cn(C[C@@H]3CCCO3)nn2)cn1	1875279202	BULDXHAUOSIKOC-JTQLQIEISA-N	298.268	2.538	0	50	CFAA	
CC(C)(C)OC(=O)n1c(C(=O)O)ccc1C(F)(F)F	1772716172	VCWFYLXFFCSDJU-UHFFFAOYSA-N	279.214	2.988	0	50	CFAA	
CCc1[nH]nc(Cl)c1CN[C@@H]1C[C@@H]2CCC[C@@H]21	897957915	FDZGEIRYVANFOK-HOTUBEGUSA-N	253.777	2.904	0	50	CFAA	
CC(C)(CNC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1)C(=O)O	130657615	UEWWUXATXBBOEG-BDAKNGLRSA-N	295.301	2.582	0	50	CFAA	
CN1CCC(CN[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)CC1	250554918	AXKZGZLKNZHFGQ-OVYGPGRDSA-N	262.441	2.743	0	50	CFAA	
CC(C)(C(=O)N1CC[C@H](N)C(C)(C)C1)c1ccccc1	261822975	UCYDREJYABIKKT-AWEZNQCLSA-N	274.408	2.550	0	50	CFAA	
CNc1ccc(Cl)cc1C(=O)N1CCC2(CCO2)CC1	584903319	GAHCEVQBPLGWRB-UHFFFAOYSA-N	294.782	2.777	0	50	CFAA	
CCN1CC[C@H](Nc2nnc(-c3ccccc3)s2)C1	823104910	UNJNBHBKAVQXCY-LBPRGKRZSA-N	274.393	2.711	0	50	CFAA	
CCOc1ccccc1NC(=O)c1ccnn1CC	1428674	RGIIVPTYKLKJRK-UHFFFAOYSA-N	259.309	2.554	0	50	CFAA	
C1CC1c1nsc(N[C@@H]2CC[C@H]3CC[C@H]2OC3)n1	897388519	HGFBGJGSZHINIX-JMJZKYOTSA-N	265.382	2.785	0	50	CFAA	
CN(C(=O)c1cnc(CC(C)(C)C)s1)c1cn[nH]c1	933945583	NXUBCEVUVUWPQJ-UHFFFAOYSA-N	278.381	2.731	0	50	CFAA	
O=C(Cn1c(=O)sc2ccccc21)OC1CCCC1	41452	YOXXQVWSUVZPCZ-UHFFFAOYSA-N	277.345	2.549	0	50	CFAA	
CC(C)CCNS(=O)(=O)c1ccc(Cl)cc1	287878	KQQMTSKZLXNMLX-UHFFFAOYSA-N	261.774	2.664	0	50	CFAA	
COC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1	132978	CUJXWFIXGBWJJR-UHFFFAOYSA-N	299.326	2.881	0	50	CFAA	
Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)c1	190417	LDOOBRGEQJVDNQ-UHFFFAOYSA-N	282.752	2.844	0	50	CFAA	
CCNC(=O)COc1ccc(CC)cc1Br	382535	IPCUDPKPCQKZNR-UHFFFAOYSA-N	286.169	2.526	0	50	CFAA	
Cc1ccc2nc(-c3ccc(Cl)cc3)n(N)c(=O)c2c1	388917	NJZKOQZRLNXYLI-UHFFFAOYSA-N	285.734	2.739	0	50	CFAA	
COc1ccccc1[C@@H](O)Cc1nc2ccccc2n1C	447929	HAFWSKZGRALFKD-HNNXBMFYSA-N	282.343	2.858	0	50	CFAA	
COc1ccc(CNC(=O)NC2CCCCC2)cc1OC	615901	HZLQUCWRRQDHPB-UHFFFAOYSA-N	292.379	2.836	0	50	CFAA	
COc1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	1561837	MDVQAVHPOFZFQS-QWHCGFSZSA-N	262.305	2.769	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cscn1)C2	2356135287	XIPLAVSBXJVVFT-TZMCWYRMSA-N	280.393	2.564	0	50	CFAA	
O=C(Cc1cccs1)Nc1ccccc1C(=O)O	2466259	YBFXZOGWPLCRJL-UHFFFAOYSA-N	261.302	2.628	0	50	CFAA	
CCCCc1ccc(C(=O)NC2=NCCS2)cc1	8328326	BCTLXVZZMGCMJU-UHFFFAOYSA-N	262.378	2.862	0	50	CFAA	
O=C(CN1C(=O)CCc2ccccc21)Nc1ccccc1	110154617	QNKMIRVFVKJEMO-UHFFFAOYSA-N	280.327	2.605	0	50	CFAA	
Cc1cc(C)nc(NC(=S)NCc2ccco2)c1	9186915	IGNKVHCXPQMBAB-UHFFFAOYSA-N	261.350	2.778	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](N[C@@H]2CCCOC2)CC1	133830062	OESHBXMNIXVRJJ-UONOGXRCSA-N	298.427	2.545	0	50	CFAA	
CC(=O)c1ccc(N2CCN(Cc3ccoc3)CC2)cc1	55031431	ZFVUEYKNLIBTCK-UHFFFAOYSA-N	284.359	2.804	0	50	CFAA	
O=C(O)c1cc(-c2ccc(Br)cc2)no1	20264911	VMIKJRRFSJPTOT-UHFFFAOYSA-N	268.066	2.802	0	50	CFAA	
O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccc(Cl)s1	229384902	VGTJFXIKZYBXKU-ZJUUUORDSA-N	284.812	2.758	0	50	CFAA	
CCCC(=O)Nc1ccc(Br)cc1C(=O)O	38536990	GXWCOUDKEAADOT-UHFFFAOYSA-N	286.125	2.886	0	50	CFAA	in-vitro
CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1ccccc1Cl	1403331	XVLGEVREJURRPT-NSHDSACASA-N	293.750	2.781	0	50	CFAA	
CCCN1CCC(n2cnc3c(F)cccc3c2=O)CC1	32590280	NZCYBYNCYOSAGA-UHFFFAOYSA-N	289.354	2.583	0	50	CFAA	
CCC(CC)[C@@H](CC(=O)O)N1Cc2ccccc2C1=O	2513400	ACSPQRZSBZMWMA-CQSZACIVSA-N	275.348	2.922	0	50	CFAA	
c1ccc(-c2cc(NC[C@H]3CCCN3)n3nccc3n2)cc1	72418689	RXDXCXJOCJSEMS-CQSZACIVSA-N	293.374	2.560	0	50	CFAA	
CC[C@@H](Cn1ccnc1)n1cnc2c(C)cc(C)cc2c1=O	32565213	PAGIUKUVWVBYAQ-AWEZNQCLSA-N	296.374	2.861	0	50	CFAA	
CCOCCCNc1cncc(Br)c1	157347178	NPUQSBPUIBLGDG-UHFFFAOYSA-N	259.147	2.683	0	50	CFAA	
O=C(c1n[nH]c2c1CCC2)N1CCCC12CCCCC2	334328299	IAECTRZDICMRPF-UHFFFAOYSA-N	273.380	2.837	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cnc3c(n2)CCCC3)s1	377476583	SGVHHYFZVLRBHK-UHFFFAOYSA-N	288.376	2.681	0	50	CFAA	
O=C(CSc1ccccc1)N1CCC[C@@H]1[C@@H]1CCCO1	284748387	RBDKYYFTQUYSMA-CABCVRRESA-N	291.416	2.949	0	50	CFAA	
CCOC(=O)[C@H](C)Oc1cccc(Br)c1	43637903	YHUQGBQWTMLYAB-QMMMGPOBSA-N	273.126	2.780	0	50	CFAA	
Cc1csc([C@H](C)CNC(=O)CSCC2CC2)n1	426726939	UAOFZQZTZVGBQS-SECBINFHSA-N	284.450	2.814	0	50	CFAA	
Cc1nc(C)n(Cc2ncc(-c3cccc(F)c3)o2)n1	177249083	KPPJMRUGLXRTKT-UHFFFAOYSA-N	272.283	2.737	0	50	CFAA	
COc1ccc(-c2ccc3nn[nH]c3c2)c(OC)c1	426705944	XGZUNMOQCNXVAN-UHFFFAOYSA-N	255.277	2.642	0	50	CFAA	
CC[C@@H]1NCC[C@@H]1C(=O)Nc1ccc(C)c(OC(F)F)c1	290005958	PWOBVJNTNDTCKD-RYUDHWBXSA-N	298.333	2.923	0	50	CFAA	
CCCn1nc(C2CC2)nc1C[C@H](C)n1ccnc1C	96141461	GJGSKUKSIJNYMD-NSHDSACASA-N	273.384	2.874	0	50	CFAA	
Cc1ccc2cccc(NC(=O)NCC3(C)COC3)c2n1	95500972	XMKYEURPWJFTGO-UHFFFAOYSA-N	285.347	2.701	0	50	CFAA	
CC[C@H](NC(=O)C(C)(C)COC)c1ccc(O)cc1	97815007	AOIHUERIWFIYOH-ZDUSSCGKSA-N	265.353	2.632	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)C[C@@H](C)c2ccccc2C)C1	178975422	ZFJBDQVMXLJAKG-CABCVRRESA-N	274.408	2.557	0	50	CFAA	
C[C@H](NCc1cn(C)nc1-c1ccccc1)c1nccn1C	180414263	BEUONARJECTSRQ-ZDUSSCGKSA-N	295.390	2.671	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1cccnc1NC	97772750	SHNOMOHJYVNFPF-AWEZNQCLSA-N	284.363	2.742	0	50	CFAA	
O=C(Nc1nnc2n1CCCC2)c1ccc(F)c(Cl)c1	162533845	XZKPFNKTVMUIGQ-UHFFFAOYSA-N	294.717	2.659	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(C(=O)N2CCCCC2)cn1	97642594	ROWRJVQUVRJKCX-UHFFFAOYSA-N	284.363	2.715	0	50	CFAA	
Cc1cnc(NC[C@H](c2cccnc2)N2CCCCC2)nc1	95368755	ZKWHZFHNXWYCJK-MRXNPFEDSA-N	297.406	2.819	0	50	CFAA	
CC[C@H](CSC)NC(=O)N1C[C@H]2CCC[C@@H]2C1	181452778	AJTCPXYEZRAPKY-IJLUTSLNSA-N	256.415	2.570	0	50	CFAA	
Cc1ccc(C(=O)N2CCC(c3ccncn3)CC2)nc1C	298316107	NEYPIAPRNMVJKN-UHFFFAOYSA-N	296.374	2.508	0	50	CFAA	
COc1cccc(-c2ccc3c(c2)CC(=O)N3)c1OC	534640037	VZCRWCXEQCKSJP-UHFFFAOYSA-N	269.300	2.865	0	50	CFAA	
O=C(NCC1(Cn2ccnc2)CC1)[C@H]1CCc2ccccc21	534590919	MQTXQPUGLQWREO-INIZCTEOSA-N	295.386	2.510	0	50	CFAA	
NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1	148421300	RMJHWQSVQBGKLK-UHFFFAOYSA-N	263.300	2.638	0	50	CFAA	
Cc1nc(N)c2c(C)c(C(=O)N3CCC[C@@H]3C)sc2n1	1412594449	NAKAMKFZNZJRBC-ZETCQYMHSA-N	290.392	2.515	0	50	CFAA	
CCOC(=O)CN(C)Cc1ccc(Cl)c(Cl)c1	55291999	JPTFXRQNURUHJG-UHFFFAOYSA-N	276.163	2.988	0	50	CFAA	
COC(=O)c1ccc(Br)c2cccnc12	95093078	IHRLTIQTMTVDGZ-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	in-vitro
O=C(Cc1cccc(Cl)c1)N[C@H]1CCCc2cn[nH]c21	268944138	HDHOKZVRFMMWIY-ZDUSSCGKSA-N	289.766	2.799	0	50	CFAA	
COc1ccc2c(c1)[C@H](N[C@H]1CC[C@H](O)CC1)CCCO2	305763714	BDUPBVDFPMTSDQ-XJKCOSOUSA-N	291.391	2.802	0	50	CFAA	
C[C@@H](Nc1cnn(C)c1)c1nnc(-c2ccccc2)o1	186173409	XVEJQNNOLCPSEA-SNVBAGLBSA-N	269.308	2.643	0	50	CFAA	
CC[C@]1(CO)CCCN1C(=O)Nc1ccccc1F	190455712	MPIOXQPCFLMSJS-CQSZACIVSA-N	266.316	2.595	0	50	CFAA	
COC[C@H](C)S[C@H]1CCc2ccccc2NC1=O	190961307	RCNCBUQKTJPVAP-GWCFXTLKSA-N	265.378	2.708	0	50	CFAA	
COc1cc(C(=O)Nc2cc(C(=O)O)cs2)ccc1F	191343790	XTHGMRLDEFZYDW-UHFFFAOYSA-N	295.291	2.846	0	50	CFAA	
C[C@H]1CN(CC(C)(C)F)CC[C@H]1NC(=O)OC(C)(C)C	1615587288	CXIDKVIIDSJXRS-NWDGAFQWSA-N	288.407	2.970	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC[C@@H]2[C@H](C1)C2(F)F	1668366869	ZGCQSDXKGFHXAL-BDAKNGLRSA-N	287.697	2.854	0	50	CFAA	
CC[C@@]1(C(N)=O)CCCN(c2ccc(Cl)c(C)n2)C1	1506399126	KCDMNTFOKVRDSY-CQSZACIVSA-N	281.787	2.525	0	50	CFAA	
CCNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	14400437	HACFSOKHOWXTLO-SNVBAGLBSA-N	255.745	2.860	0	50	CFAA	
CCc1nc(C)c(-c2nccn2[C@H]2CCSC2)[nH]1	1875247029	JEFBPKRYCLFNFA-JTQLQIEISA-N	262.382	2.822	0	50	CFAA	
CCN1CCC(CC(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)CC1	209846371	NZDJXDNHGRHXFH-DLBZAZTESA-N	290.451	2.923	0	50	CFAA	
O=C(NC(=S)NC1CCCCC1)c1ccc(F)cc1	450674	TXWIYDMNDCSTQH-UHFFFAOYSA-N	280.368	2.763	0	50	CFAA	
Cc1nc(C)c(Cn2ccnc2-c2cn(C)c(C)n2)s1	1857714337	ZLIFBROJCSDBRL-UHFFFAOYSA-N	287.392	2.714	0	50	CFAA	
c1ccc2c(c1)CCCN2Cn1nnc2ccccc21	5332165	OKKOPCJIVFKIPE-UHFFFAOYSA-N	264.332	2.842	0	50	CFAA	
CCc1cccc(NC(=O)c2c(Cl)cnn2C)c1	6741935	YMDCSFNJHIQXLO-UHFFFAOYSA-N	263.728	2.888	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(F)c(F)c1	4197666	VIOGDFJFJUBWAY-UWVGGRQHSA-N	281.258	2.570	0	50	CFAA	
CCC1(CC)CN(C(=O)c2cc(-c3ccoc3)[nH]n2)C1	580231269	ZIDOWOHLKHZPGR-UHFFFAOYSA-N	273.336	2.932	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)Nc1cc(C(=O)O)[nH]n1	902673330	RTISYONFURUZRX-SNVBAGLBSA-N	287.319	2.549	0	50	CFAA	
C[C@]1(O)CCOC2(CCN(C3CCCCC3)CC2)C1	1704355554	QTGDAVILELJZBC-HNNXBMFYSA-N	267.413	2.715	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)C[C@@H]1CCCC[C@@H]1C	1262165448	UNEUFSPZDGWYKF-GWCFXTLKSA-N	263.385	2.859	0	50	CFAA	
C[C@H]1CCCC[C@@H]1CC(=O)Nc1ccc(O)cc1C(N)=O	952882547	MVXSHPIKTSZKCM-WDEREUQCSA-N	290.363	2.646	0	50	CFAA	
CC(C)c1c(C(=O)OCC2(C)COC2)nc2n1CCCC2	1875294842	OVAHHSDKLHQVSY-UHFFFAOYSA-N	292.379	2.536	0	50	CFAA	
CCO[C@H]1C[C@@H](Nc2cc(-c3ccccn3)nc(C)n2)C1	1875266013	JTIRALGZZJEISB-BETUJISGSA-N	284.363	2.826	0	50	CFAA	
CC(C)(C)c1nocc1CNC1([C@@H]2CCOC2)CC1	1875397413	ZAGJDEGSWHKTJR-GFCCVEGCSA-N	264.369	2.631	0	50	CFAA	
CCCc1ccc(C(=O)N2CC[C@H](N)C[C@@H]2C)cc1	236912877	PVTUXYMOFXMUMZ-WFASDCNBSA-N	260.381	2.591	0	50	CFAA	
CC(C)Cc1noc(CN(C)Cc2ccccc2)n1	42665404	IYOSEVLUXQUBKT-UHFFFAOYSA-N	259.353	2.900	0	50	CFAA	
Cc1cccc(C(=O)N(C[C@@H]2CCCN2)C2CC2)c1C	186528434	UVASQIIXBAAKST-AWEZNQCLSA-N	272.392	2.660	0	50	CFAA	
COc1ccc(-n2nc(C(C)=O)c(C(C)=O)c2C)cc1	15084659	RZPWKUCGCPWWSH-UHFFFAOYSA-N	272.304	2.595	0	50	CFAA	
O=C1C[C@@H](c2noc(-c3ccco3)n2)CN1C1CCCC1	643919760	ADCKPOXCJCKZNN-SNVBAGLBSA-N	287.319	2.588	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCC2)NC1CCC(CO)CC1	2325769423	XVDNBQIBYSNCFG-UHFFFAOYSA-N	288.391	2.848	0	50	CFAA	
CCn1ncc(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)n1	2325865562	HNNGITULUAMIIR-SCRDCRAPSA-N	279.384	2.916	0	50	CFAA	
Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nncn21	68634	JHVQXHFGNWBJHD-UHFFFAOYSA-N	296.355	2.712	0	50	CFAA	
CC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1	249402	XDGLNKGXUBBIMP-UHFFFAOYSA-N	281.358	2.752	0	50	CFAA	
O=C(NN1CCOCC1)c1sc2ccccc2c1Cl	334736	BHGQRPFGOXGBAH-UHFFFAOYSA-N	296.779	2.532	0	50	CFAA	
Cc1nnc2sc(-c3ccc(Cl)cc3)nn12	385096	MLSUBKZGQXMMOK-UHFFFAOYSA-N	250.714	2.815	0	50	CFAA	
CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12	618432	BVZCKUDTVAXMCB-UHFFFAOYSA-N	250.714	2.881	0	50	CFAA	
COc1cccc(CN2CC3(COc4ccccc4C3)C2)n1	2356148571	GFAKCJJNSJDCSY-UHFFFAOYSA-N	296.370	2.527	0	50	CFAA	
Cc1nc(N(C)CCC[C@@H]2CCCO2)nc(C)c1C	2356157783	QKDODBLQCSQGAV-CQSZACIVSA-N	263.385	2.797	0	50	CFAA	
O=c1c2c([nH]c3c(-c4ccc(Cl)cc4)cnn13)CCC2	6557412	UNVZWDYDXXGPOW-UHFFFAOYSA-N	285.734	2.832	0	50	CFAA	
CC[C@@H]1CCCN1C(=O)C[C@H](C)c1c(C)n[nH]c1C	343254811	UNOIXZCVAWACDY-GXFFZTMASA-N	263.385	2.921	0	50	CFAA	
COC[C@H](C)OC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F	246606711	RCVAPFSKTXBYPS-INTQDDNPSA-N	270.275	2.646	0	50	CFAA	
Cc1ccc(C)c(O[C@H](C)C(=O)NCc2ccoc2)c1	55327484	VMPGOEDGSFXEDL-CYBMUJFWSA-N	273.332	2.980	0	50	CFAA	
COc1ccc2[nH]c(CN[C@@H](C)Cn3ccnc3)cc2c1	67541795	YPUREYZAULHRBO-LBPRGKRZSA-N	284.363	2.551	0	50	CFAA	
CCCn1cc(C(=O)NCc2sccc2C)c(C)n1	65407011	HOUOIUJYJMUOOL-UHFFFAOYSA-N	277.393	2.901	0	50	CFAA	
CCCCNS(=O)(=O)c1ccc(Cl)c(OCC)c1	170623970	DIJBBYZOSOTLCN-UHFFFAOYSA-N	291.800	2.817	0	50	CFAA	
C[C@@H]1CC[C@@H](O)CN1C(=O)c1[nH]c2ccccc2c1Cl	422011329	PSAAKXUZTGSSDR-NXEZZACHSA-N	292.766	2.807	0	50	CFAA	
CC(C)(C)OC(=O)[C@]1(C)CC[C@H](C(=O)O)C1(C)C	138034759	BBWRIYPVWGWPSD-OTYXRUKQSA-N	256.342	2.855	0	50	CFAA	
CN(C(=O)C1CCCC1)c1nc2ccccc2n1C	119991772	GIBUKPLYDVERLH-UHFFFAOYSA-N	257.337	2.726	0	50	CFAA	
Cc1cc(NCC2(N3CCOCC3)CCCCC2)ccn1	302277416	IFGAZURWHCWQFH-UHFFFAOYSA-N	289.423	2.837	0	50	CFAA	
C[C@H](COC[C@H](O)CN1CCCCC1)c1ccccc1	4855987	XLDFOJQHGJNJKW-NVXWUHKLSA-N	277.408	2.654	0	50	CFAA	
CC[C@H](Oc1cc(C)ccc1C)C(=O)NC[C@H]1CCCO1	30854476	QVYXFJYMWHYWPN-CABCVRRESA-N	291.391	2.756	0	50	CFAA	
Cc1nn(CC(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cc1Cl	77387611	YMCZSHHZGNLRIR-GVXVVHGQSA-N	281.787	2.540	0	50	CFAA	
CCc1ccc(CN2CC[C@@H](N3CCCCC3)C2)o1	215310351	AIWHADLKZLFXRK-CQSZACIVSA-N	262.397	2.902	0	50	CFAA	
C[C@@H](Cc1ccc(O)cc1)NC(=O)N1CCC[C@H]1C1CC1	363477501	XBRWCMIZLRUXHZ-LRDDRELGSA-N	288.391	2.907	0	50	CFAA	
O=C(O)c1ccc(C[C@H]2CCN(Cc3ccccn3)C2)cc1	72431225	ONJDZMWQNVHKTC-OAHLLOKOSA-N	296.370	2.844	0	50	CFAA	
COC(=O)c1cc(OCc2ccccc2)cc(C(=O)O)c1	71771971	DZFVWJYZLRTFMO-UHFFFAOYSA-N	286.283	2.750	0	50	CFAA	
CCc1cc(C(=O)N[C@H](C)Cc2ccccc2Cl)n[nH]1	915610124	GNRFMWHLFTZRJU-SNVBAGLBSA-N	291.782	2.987	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@@H]1C[C@H]1c1cccc(F)c1	155171665	FHEASHYEUFSHNB-JKSUJKDBSA-N	290.382	2.578	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@@H]1C[C@@H]1c1cccc(F)c1	155171770	FHEASHYEUFSHNB-HZPDHXFCSA-N	290.382	2.578	0	50	CFAA	
Cc1ccc([C@H](C)CCN(C)CCc2cnn(C)c2)o1	214997885	LMDAUJAYSVGLSL-CYBMUJFWSA-N	275.396	2.990	0	50	CFAA	
c1cncc(COC2CCN(Cc3cscn3)CC2)c1	215431251	LLSFRQSFWACXDT-UHFFFAOYSA-N	289.404	2.719	0	50	CFAA	
CC(F)(F)c1ccc(CNC(=O)N2CC(F)C2)cc1	334516862	SFQQLUFXPJBAOM-UHFFFAOYSA-N	272.270	2.662	0	50	CFAA	
Cc1ccc(OC2CCN(C(=O)[C@H]3CCCO3)CC2)cc1	49706439	PUJRBCFOFUPBHZ-MRXNPFEDSA-N	289.375	2.544	0	50	CFAA	
OC1CCN(c2ccnc(-c3cc4ccccc4o3)n2)CC1	426641578	RSDVEFMSEWQDOE-UHFFFAOYSA-N	295.342	2.851	0	50	CFAA	
CC(C)CCn1ccc(I)n1	86789152	IQJZREORTSKOOB-UHFFFAOYSA-N	264.110	2.534	0	50	CFAA	
CCOC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1	82610500	KDAADPYICYRBEM-UHFFFAOYSA-N	271.357	2.633	0	50	CFAA	
COC(=O)/C=C/c1cc(OC)ccc1Br	234603412	FQDNPONERVPBMW-ZZXKWVIFSA-N	271.110	2.644	0	50	CFAA	
O=C(NCCCc1ccccn1)[C@H]1Cc2ccccc2S1	426382826	WHXLBAILJSFYHQ-MRXNPFEDSA-N	298.411	2.847	0	50	CFAA	
Cc1occc1C(=O)N1CCC[C@](CO)(CC2CC2)C1	91575523	PTKBHHFGOYKSBV-INIZCTEOSA-N	277.364	2.603	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccc(CC(=O)OC)cc2)c1	97757037	UEWNDWDNPAFKLB-UHFFFAOYSA-N	297.354	2.819	0	50	CFAA	
O=C(c1ncoc1C1CC1)N1CCc2sccc2C1	97660434	ZAIKEEXPNOBQGQ-UHFFFAOYSA-N	274.345	2.812	0	50	CFAA	
Cc1nc(NCc2ccc(-c3ccncc3)cc2F)n(C)n1	162487580	VZJIZJOOLUJRDS-UHFFFAOYSA-N	297.337	2.937	0	50	CFAA	
CC[C@@]1(C(=O)OC)CC(F)(F)CN1C(=O)OC(C)(C)C	96028427	IKYQSFTUBCZDOP-LBPRGKRZSA-N	293.310	2.584	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccc(N)nc1C)C2	95526463	FKDSTZLOMCZLBN-GFCCVEGCSA-N	284.359	2.775	0	50	CFAA	
C[C@H](CNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1	245253883	INZTYXSLGLFGIE-VHDGCEQUSA-N	289.375	2.797	0	50	CFAA	
Cc1cc(NC(=O)N[C@@H]2CC(C)(C)OC2(C)C)ccn1	181846343	KAALZNMLLYIHRH-GFCCVEGCSA-N	277.368	2.858	0	50	CFAA	
Cc1ccc(C)n1CC(=O)Nc1ccc(Cl)nc1	253413640	VHFGVBDYUZFFCW-UHFFFAOYSA-N	263.728	2.792	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NCc1nnc3n1CCCC3)[C@@H](C)C2	183858825	UNFPNOWCARNBEW-SCLBCKFNSA-N	296.418	2.946	0	50	CFAA	
O=C(NCC[C@H]1CCCOC1)Nc1cccc(F)c1F	299800038	ZCIZFUCDTLUNEN-SNVBAGLBSA-N	284.306	2.903	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)Cc1cccnc1)C1CC1	299802446	MDCCKDPPUSYYIJ-QGZVFWFLSA-N	281.359	2.595	0	50	CFAA	
C[C@H]1c2cc(F)ccc2CCN1CCn1cccn1	299762579	NVMIAADEWWJNAP-LBPRGKRZSA-N	259.328	2.642	0	50	CFAA	
CCc1nc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)cs1	241408987	NDPPNDRMQKYIIU-RTXFEEFZSA-N	294.420	2.923	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1cc2cc(OC)ccc2n1C	952979892	UZSPUUYNJWIKCL-ZDUSSCGKSA-N	284.359	2.978	0	50	CFAA	
Cc1c[nH]ccc1=NCCNCc1ccc(F)c(Cl)c1	952982658	QYUASSHNZBPLDC-UHFFFAOYSA-N	293.773	2.806	0	50	CFAA	
O=C(O)c1c(Br)ccc(Cl)c1F	75914859	XJXNCYHFUPFGSY-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
C[C@@H]1C[C@H]1[C@@H](NC(=O)NCC1(O)CCC1)c1ccccc1	222071207	MLOYCPLKLYTTPB-YUELXQCFSA-N	288.391	2.598	0	50	CFAA	
O=c1nc2c3ccsc3ncn2nc1-c1ccc(F)cc1	170614833	PZKFBTFKWXKDNE-UHFFFAOYSA-N	298.302	2.505	0	50	CFAA	
Cc1ncc([C@@H](C)NCC(C)(C)C2(O)CCOCC2)s1	669429901	NTZHPHLUPGOUSK-LLVKDONJSA-N	298.452	2.670	0	50	CFAA	
CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)Nc1cn[nH]c1	584908863	FJVXNKQBFYVAKI-QMMMGPOBSA-N	276.262	2.604	0	50	CFAA	
c1ccc(-n2cnnc2CNCC2CCSCC2)cc1	585117398	AOHJIKJDBUYTMN-UHFFFAOYSA-N	288.420	2.500	0	50	CFAA	
COc1ccccc1CCN[C@@H]1CCCC[C@@H]1OC	248064	UCPUZQNWLLHCMH-ZBFHGGJFSA-N	263.381	2.785	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCC2)c1ccncc1	1002490	WEOGBFQMSKCDBH-UHFFFAOYSA-N	259.334	2.669	0	50	CFAA	
Cc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2cn[nH]c2)c1	1506428450	PESAEFQYJKYHCM-INIZCTEOSA-N	299.374	2.540	0	50	CFAA	
CSc1ccnc(N(C)[C@@H](C)c2ccccn2)n1	408524335	SISCPXGALYWFTK-JTQLQIEISA-N	260.366	2.791	0	50	CFAA	
CC(=O)Oc1ccc(OC(C)=O)c(C(C)(C)C)c1	1600232	SJRALGDWZXRRKL-UHFFFAOYSA-N	250.294	2.835	0	50	CFAA	in-vitro
CC[C@H](C)OC(=O)CSc1nc2ccccc2[nH]1	407630	FUHLUUFSUDNDFQ-VIFPVBQESA-N	264.350	2.997	0	50	CFAA	
CCC(=O)Nc1ccccc1C(=O)N1CCCCC1	453805	CTUVUQCTYPTJOH-UHFFFAOYSA-N	260.337	2.661	0	50	CFAA	
Brc1ncccc1O[C@@H]1CCCCO1	12358659	NXVQJPQYTUJVQP-SECBINFHSA-N	258.115	2.750	0	50	CFAA	
CCCCCCNC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1	15635906	DLSBNYMQEOKXLI-GOEBONIOSA-N	289.375	2.987	0	50	CFAA	
COc1ccccc1OCCCC(=O)Nc1nccs1	1893012	MOYHNYHQBXHSNP-UHFFFAOYSA-N	292.360	2.949	0	50	CFAA	
COc1ccc(N(C(=O)[C@@H]2CCOC2)[C@@H](C)C2CC2)cc1	124581123	KPMABDCQNNRPLD-GXTWGEPZSA-N	289.375	2.863	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@H]1CO)c1cc2ccccc2o1	125051373	BVHYWVCZGQUDJO-YPMHNXCESA-N	273.332	2.520	0	50	CFAA	
O=C(O)CC[C@@H](Cc1ccccc1)NC(=O)C1=CCCC1	909530210	BVTJGYRZIFYIMN-HNNXBMFYSA-N	287.359	2.689	0	50	CFAA	
CC1(c2nc(-c3cnn(-c4ccc(F)cc4)c3N)no2)CC1	924211373	UKVPZPWQMLHPJR-UHFFFAOYSA-N	299.309	2.695	0	50	CFAA	
Cc1nc2ccc(C(=O)N[C@@H]3C=CCC3)cc2nc1C	855420609	DPDSUKOALUCRNG-CYBMUJFWSA-N	267.332	2.695	0	50	CFAA	
Cc1ncc2c(n1)CCC[C@H]2NC(=O)Cc1ccccc1	1772829776	UEPSHJJTWGBLPC-MRXNPFEDSA-N	281.359	2.521	0	50	CFAA	
O=C(Nc1cccc(-n2cccn2)c1)c1ccoc1	45762095	UVDNWWLSEPWKGC-UHFFFAOYSA-N	253.261	2.718	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(Cc2snnc2C(C)C)C1	91873416	JOFRSKBPDKVFDX-AWEZNQCLSA-N	297.424	2.738	0	50	CFAA	
Cc1c(C(=O)NC[C@H]2CCCCO2)n[nH]c1-c1ccccc1	2325736864	GSCDAPNPFPHPBN-CQSZACIVSA-N	299.374	2.684	0	50	CFAA	
CCc1ccc(NC(=O)Nc2c[nH]nc2C2CC2)nc1	2325761164	BPIWUPGDDCBRHQ-UHFFFAOYSA-N	271.324	2.889	0	50	CFAA	
COc1ccc(CN(CC(=O)O)C2CCCCC2)c(C)n1	2325777206	MDZXLDDCDXDBFA-UHFFFAOYSA-N	292.379	2.618	0	50	CFAA	
Cc1nc(CN2CC[C@@H](C(=O)O)CC23CCC3)c(C)s1	2325788020	IEPATNPIZGCGOL-GFCCVEGCSA-N	294.420	2.979	0	50	CFAA	
CC(C)c1ccc(CCNC2=NCCCCN2)cc1	849215115	OJDLGNFGCJQBSX-UHFFFAOYSA-N	259.397	2.682	0	50	CFAA	
O=C(N[C@@H]1c2ccccc2C[C@@H]1C(=O)O)OC1CCCC1	2325800438	HCEZZUDDZSFVNW-UONOGXRCSA-N	289.331	2.653	0	50	CFAA	
CCn1nc(-c2ccncc2)nc1[C@@H]1CC[C@H](COC)C1	2325849581	ULWLAUGLZPMQAZ-GXTWGEPZSA-N	286.379	2.890	0	50	CFAA	
Clc1n[nH]c(C2CC2)c1CNc1ccc2ncnn2c1	922339618	UKEVSJQJMKEGGM-UHFFFAOYSA-N	288.742	2.595	0	50	CFAA	
COc1cccc(C(=O)NCCc2nc3ccccc3[nH]2)c1	37926	HAFBPQILQUFGIY-UHFFFAOYSA-N	295.342	2.544	0	50	CFAA	biogenic
Cc1c(Cl)cccc1NC(=O)NC(=O)C(F)(F)F	81877	QJTYEUIWWADPBR-UHFFFAOYSA-N	280.633	2.859	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccc(OC)c(C)c2)C1	240280	YNKOWKCMEDWXBE-HNNXBMFYSA-N	291.391	2.779	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccccc1C)NC(=O)C2	345173	HEHFYTCOGVXCST-SFHVURJKSA-N	297.354	2.774	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccs1	2389094	NKASXWOGBMOZJB-QMMMGPOBSA-N	271.338	2.789	0	50	CFAA	
CSCC(=O)Nc1ccc(Br)cc1	2891014	FDKFYOOFMXANNJ-UHFFFAOYSA-N	260.156	2.751	0	50	CFAA	
NCCCOCCCCCCCCCCOCCCN	4582473	FVVUIKUMXGZZBD-UHFFFAOYSA-N	288.476	2.838	0	50	CFAA	
O=C(NCc1ccc(-n2cccn2)cc1)c1cccs1	6690867	CNDPNEYVSRRDPH-UHFFFAOYSA-N	283.356	2.864	0	50	CFAA	
C[C@H]1CCCN(C[C@H]2CN(c3ccccc3)C(=O)O2)C1	225228597	XQDKPUIIDNGSCQ-ZFWWWQNUSA-N	274.364	2.744	0	50	CFAA	
c1ccc(OCCCn2cnc(-c3nccs3)n2)cc1	225826512	CYOQLPQSUXPOLQ-UHFFFAOYSA-N	286.360	2.871	0	50	CFAA	
CCc1ccc(CN(Cc2ccccn2)[C@@H](CC)CO)nc1	55283910	ISLFXDADBFEGOX-SFHVURJKSA-N	299.418	2.812	0	50	CFAA	
CC(C)(C)OC(=O)NCc1nc(Br)cs1	59269046	HRYDORKAYMLLLA-UHFFFAOYSA-N	293.186	2.930	0	50	CFAA	
O[C@H](CN1CCc2ccccc2CC1)c1ccc(F)cc1	116301093	LZIBUNLHHAIHIC-GOSISDBHSA-N	285.362	2.960	0	50	CFAA	
CO[C@H](C)CC(=O)N1CC[C@H](Cc2ccc(F)cc2)C1	135198661	FXMCPOKPUAFEBV-TZMCWYRMSA-N	279.355	2.642	0	50	CFAA	
Fc1ccc(OC2CCN(CCn3cccn3)CC2)cc1	20540127	IWNRGKKGBOUINS-UHFFFAOYSA-N	289.354	2.566	0	50	CFAA	
Cc1ccc(C)c(CN(C)C(=O)Cc2ccncc2)c1	356144819	ZRKCXXBDPZFAHW-UHFFFAOYSA-N	268.360	2.900	0	50	CFAA	
C[C@@H](Cc1ccccn1)N(C)C1CCSCC1	65370585	IDLDVYLXHRCTIN-LBPRGKRZSA-N	250.411	2.840	0	50	CFAA	
COCC(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1	71419067	KHNCDPBUBYOZJP-CQSZACIVSA-N	279.355	2.643	0	50	CFAA	
Cc1cc(CN2c3ccccc3CC[C@@H]2CCO)on1	425489524	LSOHVKBCVYNOBV-CQSZACIVSA-N	272.348	2.687	0	50	CFAA	
CC1(C)OC(=O)C(C2(C)C3CC4CC(C3)CC2C4)C(=O)O1	1385272	UXENDSPLSAQBCW-UHFFFAOYSA-N	292.375	2.901	0	50	CFAA	
CC(C)(C)C(=O)[C@@H](Cc1ccccc1)n1cncn1	4110225	MVPFPUOLQPAJDC-CYBMUJFWSA-N	257.337	2.677	0	50	CFAA	
O=C(NCC[C@@H]1CCCCO1)c1ccc(F)cc1F	181527118	ZAWGMRBGAJTBRB-NSHDSACASA-N	269.291	2.654	0	50	CFAA	
COc1cc(C)nc(N2CC(C)(C)[C@H]2c2ccncc2)n1	253430598	FKSWSAKOLUJKCP-CQSZACIVSA-N	284.363	2.776	0	50	CFAA	
c1cc(CN2CCCC[C@H]2CCN2CCOCC2)cs1	77319726	OFRSLNMWKUAHLF-INIZCTEOSA-N	294.464	2.825	0	50	CFAA	
Cc1csc(N2CCC(CCN3CCCC3=O)CC2)n1	77440317	SXKFXRQMYGGLTM-UHFFFAOYSA-N	293.436	2.680	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)/C=C/c1ccccc1	216608702	FPWLRXSTNSAXQT-WHVDOQMCSA-N	299.370	2.944	0	50	CFAA	
Cc1nc(CN2CCC[C@@H](c3ccn[nH]3)C2)cs1	120499264	VMWKXAIGKAPEJE-LLVKDONJSA-N	262.382	2.554	0	50	CFAA	
CCCN(Cc1ccccc1F)C1CCNCC1	37538984	URNAVLIQFLHZMY-UHFFFAOYSA-N	250.361	2.790	0	50	CFAA	
CNCc1cc(-c2ccc(Br)cc2F)n[nH]1	132191075	WBQMDMIUKDYMGU-UHFFFAOYSA-N	284.132	2.698	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	229909855	SHJXHBXASKLWHY-DDHJSBNISA-N	267.328	2.697	0	50	CFAA	
Cc1cc(Nc2cccc(N3CCCNC3=O)c2)nc(C)n1	132974340	OVWWUHAKIUUICF-UHFFFAOYSA-N	297.362	2.757	0	50	CFAA	
C[Si](C)(C)c1cccc(-c2ccc(C(=O)O)cn2)c1	197176956	TVYHFPPDSKVODS-UHFFFAOYSA-N	271.392	2.992	0	50	CFAA	
Cc1cccc(-c2nccn2C[C@H]2CCCCO2)n1	1875243623	PGSWGCBOVPCJPV-CYBMUJFWSA-N	257.337	2.823	0	50	CFAA	
O=C(Nc1ccc(I)cc1)C1CC1	70357	OWRJMRAKRDWZHS-UHFFFAOYSA-N	287.100	2.640	0	50	CFAA	in-vitro
Cc1ccc([C@H](C)NC(=O)N2CCC(F)(F)CC2)cn1	426487440	PSLMBWICRPDKBN-NSHDSACASA-N	283.322	2.892	0	50	CFAA	
Cc1cc(C)n(CC2(CNc3ncnc(C)c3C)CC2)n1	91593402	NIKXKOCAQFAKJY-UHFFFAOYSA-N	285.395	2.799	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cccc(N(C)C)c2)nc1	97674382	DNYFHCCGVXDHIF-UHFFFAOYSA-N	269.348	2.516	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCCNc1cccnc1	91616503	SHNZSNKSMADTSK-OAHLLOKOSA-N	295.386	2.730	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1	238856403	VYOGJLOLTXWSFO-BNOWGMLFSA-N	294.395	2.746	0	50	CFAA	
c1cncc(CCCN2CCCN(C3CCCC3)CC2)c1	240936853	SEWCASPRNLZNTO-UHFFFAOYSA-N	287.451	2.965	0	50	CFAA	
CNc1cc(C)nc(-c2ccc(OC)c(OC)c2)n1	50848556	YQMCEULDMJCEJA-UHFFFAOYSA-N	259.309	2.511	0	50	CFAA	
O=C1Nc2ccccc2/C1=C1/NC[C@H](c2ccccc2)O1	252496704	PPGFGKCPMNZYSE-DHSYKJLNSA-N	278.311	2.668	0	50	CFAA	
CCOC(=O)c1c(Br)csc1NC(C)=O	575442733	PCUPFMDFYZNRTJ-UHFFFAOYSA-N	292.154	2.646	0	50	CFAA	
Oc1nc(C2CC(F)(F)C2)nc2ccc(F)cc12	585137297	QYCBADMHASPKPN-UHFFFAOYSA-N	254.211	2.987	0	50	CFAA	
c1cncc(CC2CCN([C@@H]3CCSC3)CC2)c1	670458834	OLQGUDAZAKUOHR-OAHLLOKOSA-N	262.422	2.842	0	50	CFAA	
CCN1CC[C@H](N[C@H]2CC(C)(C)OC2(C)C)C[C@H]1C	685939690	WFXWISMKVMFDQC-RDBSUJKOSA-N	268.445	2.795	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CC(c3ccccc3)=NO2)cnc1C	1361495494	QKZZFOZPCQAMIV-INIZCTEOSA-N	295.342	2.830	0	50	CFAA	
O=C(C1CCCCC1)N1CCN(Cc2ccco2)CC1	16580348	YYMJRFOHHPASTQ-UHFFFAOYSA-N	276.380	2.504	0	50	CFAA	
O=C(CN1CCCCCC1)Nc1cccc(-c2cnc[nH]2)c1	952969308	IXLNYMRMZKQTLI-UHFFFAOYSA-N	298.390	2.891	0	50	CFAA	
CCCn1c(C)nc2cc(NC(=O)[C@@H]3CCOC3)ccc21	952964423	NZIIRJWWVLZLIQ-GFCCVEGCSA-N	287.363	2.730	0	50	CFAA	
CCOc1ccccc1CS(=O)(=O)C(C)(C)C	408518873	GVAKGKZSKKMPSK-UHFFFAOYSA-N	256.367	2.799	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CN[C@@H]1CCCn2ncnc21	170604375	PDMKGYBQJWLPHY-MELADBBJSA-N	260.385	2.695	0	50	CFAA	
CCc1c[nH]c(SC2CN(C(=O)OC(C)(C)C)C2)n1	170610429	BJARDUSTDDGSAD-UHFFFAOYSA-N	283.397	2.684	0	50	CFAA	
COC(=O)C(C)(C)CCN1CCO[C@@H](c2ccc(C)o2)C1	170601673	UOACZGXJRAGJNY-CQSZACIVSA-N	295.379	2.551	0	50	CFAA	
Cc1ncc(CNCC[C@H](C)N(C)C)n1-c1ccccc1	585116815	JKFHZUHEAUHVSM-AWEZNQCLSA-N	286.423	2.611	0	50	CFAA	
Cc1ncccc1NS(=O)(=O)Cc1c(F)cccc1F	194596289	JYWGCXURXBZQJB-UHFFFAOYSA-N	298.314	2.610	0	50	CFAA	
CC(C)(CCO)CNCc1ccc(F)c(Cl)c1	195546052	DMMOBECFORLOIH-UHFFFAOYSA-N	259.752	2.977	0	50	CFAA	
c1cc(-c2noc([C@@H]3CNCC34CCCCC4)n2)co1	1615058611	PBKKVLZRYILMKK-LBPRGKRZSA-N	273.336	2.967	0	50	CFAA	
CCc1c(C)noc1NC(=O)C(C)(C)n1cccc1	1529194815	DCOJUOMNRQJGHT-UHFFFAOYSA-N	261.325	2.721	0	50	CFAA	
CC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1	1054938	SEBXRHDJVGGERV-UHFFFAOYSA-N	294.152	2.652	0	50	CFAA	
C[C@@]1(C(=O)O)CC(c2cc(Cl)cc(Cl)c2)=NO1	147746689	FUMDEZTXUVSZKQ-NSHDSACASA-N	274.103	2.961	0	50	CFAA	
Cc1cc(CNCc2ccc(CO)cc2)ccc1F	227464736	JUNZLZRRQDGRIV-UHFFFAOYSA-N	259.324	2.916	0	50	CFAA	
C[C@H](Cc1ccsc1)Nc1ncc(F)c(N(C)C)n1	1704312988	DCGPPNUKSWDNRQ-SECBINFHSA-N	280.372	2.786	0	50	CFAA	
OCCOc1ccc(CNCCc2ccccc2F)cc1	13731049	FSCYXTYJNDYPQC-UHFFFAOYSA-N	289.350	2.529	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1	16677421	RRFJOVPDOXOOPZ-TXEJJXNPSA-N	274.364	2.763	0	50	CFAA	
COc1ccc(SCC(=O)Nc2cccnc2)cc1	18106352	NWWDEDAAJKTYCR-UHFFFAOYSA-N	274.345	2.821	0	50	CFAA	
CC(C)O[C@H](C)C(=O)NCc1cnc2ccccc2c1	19146766	HGJHRCWWWLQDMV-GFCCVEGCSA-N	272.348	2.665	0	50	CFAA	
COc1ccc2[nH]c(C(=O)N3CCSCC3)c(C)c2c1	19789709	BBAMUWVLCAPIBS-UHFFFAOYSA-N	290.388	2.674	0	50	CFAA	
COC(=O)c1cnc2ccccc2c1Br	162635410	IUXMLCXLPQONMY-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NCc1cnn(Cc2ccccc2)c1	158149513	LBMRMHPENAVFNK-OAHLLOKOSA-N	283.375	2.594	0	50	CFAA	
CN(C1CCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1=O	5719603	FKFWODBWXIEGEP-HNNXBMFYSA-N	286.375	2.583	0	50	CFAA	
Fc1cc(Cl)ccc1CN1CCC(c2nnc[nH]2)CC1	225450375	ZLWDEVVZTUYASV-UHFFFAOYSA-N	294.761	2.977	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccccc1F	2585849	RJWRQSGZCKYLML-LLVKDONJSA-N	283.299	2.866	0	50	CFAA	in-vitro
COc1ccc(N(Cc2cccs2)C(=O)[C@@H](C)N)cc1	237247961	UIAONPYLKFWAMD-LLVKDONJSA-N	290.388	2.637	0	50	CFAA	
C[C@@H]([C@@H](C)n1nnc2ccccc21)n1nnc2ccccc21	15776487	FFCAGNKXRBXWQR-TXEJJXNPSA-N	292.346	2.998	0	50	CFAA	
c1n[nH]cc1[C@H]1CCCN(c2nnc(C3CC3)s2)C1	153390754	JUHZBYUAMIKJBX-JTQLQIEISA-N	275.381	2.523	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)[C@H]2CC=CCC2)cc1F	263192643	LLWXPGUGYGOZND-JTQLQIEISA-N	277.295	2.748	0	50	CFAA	
CCc1ccc2c(c1)CCN2C(=O)Nc1ccnnc1C	930818840	PKRMVXMGHYRTPB-UHFFFAOYSA-N	282.347	2.942	0	50	CFAA	
CO[C@@H](CN1CCC(c2nc[nH]n2)CC1)C1CCCCC1	851806137	JMJUFPYZQAFAHP-HNNXBMFYSA-N	292.427	2.579	0	50	CFAA	
Cc1ccnc(NC[C@@H](C(=O)O)C2CCOCC2)c1Cl	863735440	BHRVKKRHBQFFAE-LLVKDONJSA-N	298.770	2.583	0	50	CFAA	
COc1cccc(-c2cc(C(=O)O)c(=O)n(C3CC3)c2)c1	952993789	RGHHGZNLWTXZEW-UHFFFAOYSA-N	285.299	2.557	0	50	CFAA	
COc1cc(F)c([C@@H](C)N[C@@H]2C[C@@H]3COC[C@@H]32)cc1OC	952992745	ADDSHZNZHQEIAM-KOXOONSLSA-N	295.354	2.528	0	50	CFAA	
Cc1cc(C(=O)OCC2CC(F)(F)C2)c(O)nc1C	1875293631	XEIVYMCFLUIVOQ-UHFFFAOYSA-N	271.263	2.606	0	50	CFAA	
Cc1ccc(CCN(C=O)Cc2cc(C)nc(C)c2)cn1	1875325697	SXVDVZYQNCBEBV-UHFFFAOYSA-N	283.375	2.603	0	50	CFAA	
Cc1ncc(CCNC(=O)C[C@@H](C)c2ccc(F)cc2)o1	1776006800	VYXFOBFNNKOUFD-LLVKDONJSA-N	290.338	2.975	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)CC1=CCCCC1	263499945	KOQCQCZMLCPGPZ-YPMHNXCESA-N	265.353	2.589	0	50	CFAA	
CON1CCC(NCc2ccc(Cl)s2)CC1	323390592	RNABQVOIMMKZTB-UHFFFAOYSA-N	260.790	2.517	0	50	CFAA	
COc1ccc(CN2CCO[C@H]3CCCC[C@@H]32)c(F)c1	651619859	ITBKIMDGTWEDQQ-HOTGVXAUSA-N	279.355	2.978	0	50	CFAA	
COCCn1nc(-c2ccccn2)nc1CCC=C(C)C	2100547036	AMEXTCYRQDHKLV-UHFFFAOYSA-N	286.379	2.885	0	50	CFAA	
O=C(c1ccnn1CCC(F)(F)F)N1CCCC12CC2	2325781995	LPJVHIBCBYCGOZ-UHFFFAOYSA-N	287.285	2.604	0	50	CFAA	
COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1	37079	ANHCSBRBPQQMSS-UHFFFAOYSA-N	299.326	2.995	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)NCCc2ccccc2)cc1	63554	LQTOZIURBIWHCZ-UHFFFAOYSA-N	298.411	2.842	0	50	CFAA	
O=C(NCCC1=CCCCC1)[C@H]1CCCC[C@H]1C(=O)O	72409	RGSAKBVUFAWDKJ-UONOGXRCSA-N	279.380	2.884	0	50	CFAA	
Cc1cc(OCC(=O)NC[C@H]2CCCO2)cc(C)c1Cl	133382	KHSOEZLGNRIQII-GFCCVEGCSA-N	297.782	2.631	0	50	CFAA	
CC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O	144671	XFUUWSGZPKGQTB-UHFFFAOYSA-N	284.340	2.714	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2cccc(C)n2)cc1	170950	GXKDHCNVRVOGRD-UHFFFAOYSA-N	270.332	2.970	0	50	CFAA	
O=C(NC(=S)Nc1cccnc1)c1cc2ccccc2o1	180574	XDIXAGCFUAQCNI-UHFFFAOYSA-N	297.339	2.955	0	50	CFAA	
c1cc(CNc2ccc(N3CCOCC3)cc2)ccn1	287669	YGHPMOCMMSDMAZ-UHFFFAOYSA-N	269.348	2.530	0	50	CFAA	
Fc1ccccc1NC(=S)NCCc1ccccn1	460113	SDUNBBXQTLTZAO-UHFFFAOYSA-N	275.352	2.750	0	50	CFAA	
Cc1nc(N[C@@H]2CCOC3(CCOCC3)C2)nc(C)c1C	2356137786	ZLMQMENFWBZEHB-CQSZACIVSA-N	291.395	2.542	0	50	CFAA	
CC(=O)c1ccc(NC(=O)OCCN2CCCC2)cc1	3130423	WIOKOWCPOJGHMM-UHFFFAOYSA-N	276.336	2.534	0	50	CFAA	
COc1ccc(NC(=O)NC2CCN(C(C)C)CC2)cc1	6726386	ADAWRNZEBSUVIX-UHFFFAOYSA-N	291.395	2.690	0	50	CFAA	
Cc1noc(C)c1CC(=O)N[C@H](C)c1nc2ccccc2[nH]1	9378187	OYZGJNSDSDNHDE-SNVBAGLBSA-N	298.346	2.588	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)Nc1nc(C)ns1	55099987	YPUQMIJMFPDVFE-JTQLQIEISA-N	291.380	2.647	0	50	CFAA	
CC(C)(C)OC(=O)NCCOc1ccc(F)cc1	59689810	JIHHLNQLKIXGKB-UHFFFAOYSA-N	255.289	2.729	0	50	CFAA	
Cc1cc(CC(=O)Nc2c(C)cnn2[C@@H](C)C2CC2)on1	55197303	HZZQYKSIWHXWBO-NSHDSACASA-N	288.351	2.640	0	50	CFAA	
CC(=O)c1cc(C(=O)N(C)C[C@H]2CCCCO2)cs1	20209244	BXPGUGFQSHJNNA-GFCCVEGCSA-N	281.377	2.592	0	50	CFAA	
O=C(COCC1CC1)N1CC=C(c2cccs2)CC1	117722085	VZJBTYRYKMTTSE-UHFFFAOYSA-N	277.389	2.790	0	50	CFAA	
C/C(=C\c1ccccc1)[C@@H]1CC(=O)Nc2n[nH]cc21	65418576	ZQJHLMNUQMBVLD-PMDBQALLSA-N	253.305	2.939	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H]1CN2Cc1ccccc1	114864420	QYAYEQNJXBSCAW-CABCVRRESA-N	288.391	2.880	0	50	CFAA	
CCCCc1noc([C@H](C)N2CC[C@@H](N3CCCC3)C2)n1	229473195	LBUMCGWRANODOH-UONOGXRCSA-N	292.427	2.643	0	50	CFAA	
Cc1cc2nc(CN(C)Cc3ccc(CO)o3)[nH]c2cc1C	67878985	NABNIYLEBXSUMD-UHFFFAOYSA-N	299.374	2.897	0	50	CFAA	
CC(=O)c1ccc(N2Cc3cnc(CC(C)C)nc3C2)nc1	67849857	ZMTAJSXPNDCHPZ-UHFFFAOYSA-N	296.374	2.793	0	50	CFAA	
O=Cc1cc(Sc2ccc(O)c(C=O)c2)ccc1O	36461185	AIXAAQZXSBILOH-UHFFFAOYSA-N	274.297	2.874	0	50	CFAA	
CCn1c([C@@H](O)c2ccc3c(c2)OCO3)nc2ccccc21	440767	UOAGWHZLHPTLMC-INIZCTEOSA-N	296.326	2.867	0	50	CFAA	
Cc1nn(C)c(C(=O)Nc2cccnc2Cl)c1Cl	2761876	KJRJTMKYVKKSIA-UHFFFAOYSA-N	285.134	2.683	0	50	CFAA	
c1cc2c(cc1-c1nc([C@@H]3CCCO3)no1)COC2	329738545	UJZWFWGXDDVHNV-LBPRGKRZSA-N	258.277	2.618	0	50	CFAA	
Cc1cc(C2CCC2)nc(N[C@@H](C)Cc2cnccn2)n1	71765422	LSSJCKLVAPUKOZ-NSHDSACASA-N	283.379	2.886	0	50	CFAA	
CCn1cnc2c(N[C@H](C)c3cncc(F)c3)ncnc21	359084427	QVWRWUHMVYSEOS-SECBINFHSA-N	286.314	2.553	0	50	CFAA	
Cc1ccccc1N1CCCN(C(=O)c2cccnc2)CC1	77376821	QIMNSSUWBOUQQR-UHFFFAOYSA-N	295.386	2.743	0	50	CFAA	
Cc1nc(O)ccc1C(=O)N1C[C@@H](C(C)C)[C@@H]1C(C)C	332007781	SIGHKMXWVQGRBQ-ZFWWWQNUSA-N	276.380	2.848	0	50	CFAA	
CCn1ncnc1CN1CCCC[C@@H]1CCc1ccccn1	215854092	CLEFOKYJKYLFCZ-MRXNPFEDSA-N	299.422	2.680	0	50	CFAA	
O=C([C@H]1COc2ccccc2C1)N1CCc2sccc2C1	215909218	MCRGDBZYIXOYCE-CQSZACIVSA-N	299.395	2.884	0	50	CFAA	
c1nc(-c2noc(-c3cnc([C@H]4CCCO4)s3)n2)co1	333215587	QOTUEFCIXNFGJD-MRVPVSSYSA-N	290.304	2.700	0	50	CFAA	
Cc1ccccc1-c1cnc(NC(=O)[C@@H]2CCNC2)s1	237698410	JSWGNFYLNMCOQM-LLVKDONJSA-N	287.388	2.667	0	50	CFAA	
Cn1ccnc1[C@@H]1CCN(C(=O)[C@@H]2CC23CCCCC3)C1	334342096	PJCCJIRABXPREJ-KGLIPLIRSA-N	287.407	2.706	0	50	CFAA	
Cc1nc([C@H]2CN(c3ccc4ccccc4n3)CCO2)no1	373301876	IFBPCEHDZJMANR-CQSZACIVSA-N	296.330	2.504	0	50	CFAA	
CC[C@@H](Cc1ccccc1)NC(=O)NCC(F)F	174675636	JLPRSAHJNZDSER-NSHDSACASA-N	256.296	2.572	0	50	CFAA	
CCc1nn(-c2ccccc2)c(-n2cccc2)c1CN	45795964	KBXBTDIIUZLXTQ-UHFFFAOYSA-N	266.348	2.684	0	50	CFAA	
COCCOc1cccc(C(=O)Nc2cc(C)ns2)c1	176428468	IAKSRQBYPPGARO-UHFFFAOYSA-N	292.360	2.729	0	50	CFAA	
O=C(N[C@H]1COC2(CCCCC2)C1)c1nc2ccccc2[nH]1	426434132	QHUUTQWKFIYTIY-GFCCVEGCSA-N	299.374	2.785	0	50	CFAA	
Cc1ccc(CN2CC(N3CCCCC3)C2)s1	97772702	YCIDJMIZFIVYTP-UHFFFAOYSA-N	250.411	2.727	0	50	CFAA	
Nc1nc(-c2ccccc2Cl)c(C(=O)O)s1	97757488	YRCBHWDJUMCBQM-UHFFFAOYSA-N	254.698	2.744	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1ccn(C)c1C	426409231	XQKIVWJUYXUPOO-HNNXBMFYSA-N	271.364	2.952	0	50	CFAA	
Cc1nccn1CCCN1C(=O)OC[C@@H]1c1ccccc1	95530337	IRMPNSWPWFSZSS-OAHLLOKOSA-N	285.347	2.775	0	50	CFAA	
Cc1nn(C)c2nc(N(C)[C@H](C)C(C)C)sc12	96165860	VVBGPJDRKCZHOH-SECBINFHSA-N	252.387	2.819	0	50	CFAA	
CCc1cc(Cl)ccc1NC(=O)NC[C@@H]1C[C@H](F)CN1	97370252	QZVRNXQZLPRAIH-RYUDHWBXSA-N	299.777	2.724	0	50	CFAA	
CCc1cc(-c2ccsc2)nc(N2CCOCC2)n1	97732465	GFBWFRLBOXZQGG-UHFFFAOYSA-N	275.377	2.604	0	50	CFAA	
COCCN(Cc1ccc(F)cc1)C(=O)[C@H]1CC1(C)C	97813808	INDLTZHTUXPUEW-CQSZACIVSA-N	279.355	2.847	0	50	CFAA	
COCCC[C@@]1(CO)CCCN(CCc2ccccc2)C1	91255585	IWJNSUGYSXTJAH-SFHVURJKSA-N	291.435	2.730	0	50	CFAA	
Cc1ccc(-c2cncnc2[C@H]2CCCNC2)cc1	96959191	AVRAVIFRBCHAES-AWEZNQCLSA-N	253.349	2.919	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C	239038882	FCMRFSINSBLJLQ-WQAPVAGSSA-N	293.366	2.861	0	50	CFAA	
Cc1nc(-c2ccc(C(N)=O)cc2)c2ccccc2n1	96141116	IEGPTKZNKNJMOU-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
O=C(O)[C@@H]1[C@H](C(=O)Nc2ccccc2)[C@H]2C=C[C@H]1C21CC1	247380963	JGZAZUCSEKJCFS-SYQHCUMBSA-N	283.327	2.538	0	50	CFAA	
C[C@@H]1CC=CC[C@@H]1[C@H](O)[C@@]1(CO)CC=CC[C@H]1C	248139241	DYORTRUMFAYXEK-RBGFHDKUSA-N	250.382	2.914	0	50	CFAA	
O=C(O)c1cc(F)cc(Br)c1Cl	263620193	VMNPEQJWXAQTPT-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
C[C@H]1CCN(C(=O)C[C@@H]2CSCCN2)c2ccccc21	237548815	LIUBYAQAPZDSJZ-QWHCGFSZSA-N	290.432	2.622	0	50	CFAA	
NCC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2	396170319	NFLAETFCSQPFJW-UHFFFAOYSA-N	288.391	2.965	0	50	CFAA	
CCC[C@@]1(CO)CCCN(Cc2ccc3cc[nH]c3n2)C1	670465568	IVYPQURGRAPLBG-QGZVFWFLSA-N	287.407	2.938	0	50	CFAA	
CC(C)n1cnnc1CCN[C@@H]1CCc2ccccc2C1	584889233	MHRIQQTXDGNARB-MRXNPFEDSA-N	284.407	2.549	0	50	CFAA	
O=C(NC[C@@H]1COc2ccccc2C1)[C@H]1C[C@H]2CC[C@H]1C2	685939791	KZCTYQUYCIDOGG-FQLMCAECSA-N	285.387	2.790	0	50	CFAA	
CC(C)c1ccc(CNCCN2CCCC[C@@H]2CO)cc1	952979636	DTTRBNLPFBCUSP-GOSISDBHSA-N	290.451	2.746	0	50	CFAA	
CC(C)c1cncnc1N[C@H]1CCOC[C@@H]1OCC1CC1	1565531295	RZSVRPQXSHCVBG-GJZGRUSLSA-N	291.395	2.596	0	50	CFAA	
COc1ccccc1N1C(=O)[C@@H](c2ccccc2)N(C)C1=O	170091178	OYPFVJDQORSDIC-OAHLLOKOSA-N	296.326	2.835	0	50	CFAA	
CC[C@H](C)Oc1cc(C)ccc1CN1C(=O)N[C@@H](C)C1=O	170592703	ADOGETQZNOMBFE-RYUDHWBXSA-N	290.363	2.613	0	50	CFAA	
CC(C)c1ccc(NC(=O)CN[C@H](C)c2cn[nH]c2)cc1	273961246	FSSMFGGMDQPPQO-GFCCVEGCSA-N	286.379	2.822	0	50	CFAA	
CCc1nn(C)cc1CN1C[C@H](C)C[C@@H]1c1cccnc1	170606868	AJJXNVUAHFGBSY-CXAGYDPISA-N	284.407	2.961	0	50	CFAA	
C[S@](=O)c1ccc(NC(=O)Nc2ccc(O)cc2)cc1	170600067	AEOOTBSLINFHDM-FQEVSTJZSA-N	290.344	2.774	0	50	CFAA	
O=C(NCc1cc(=O)cc[nH]1)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	585088221	PNNOMFVEXSIVKR-BFHYXJOUSA-N	288.391	2.598	0	50	CFAA	
C[C@@H]1CCCCN(C(=O)Nc2ccc(F)nc2)C1	187595976	MHRVIFOIBXPZPU-SNVBAGLBSA-N	251.305	2.875	0	50	CFAA	
OC1(c2nc(COc3cccc(F)c3)no2)CCCC1	188047922	ZRZMKNXVXLKMPG-UHFFFAOYSA-N	278.283	2.549	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNCc1cnc2ccccn12	189237404	FENXSFWYFUZTAR-CJNGLKHVSA-N	287.407	2.875	0	50	CFAA	
CN(CC(=O)Nc1cc(F)cc(F)c1)c1ncccc1F	195575207	SWNXYUZWYQLRJB-UHFFFAOYSA-N	295.264	2.574	0	50	CFAA	
COC[C@H](C)C1CCN(c2nc(N)nc(C)c2Cl)CC1	1506396094	NFILAXVHIGLDKD-VIFPVBQESA-N	298.818	2.520	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)c1cccc(O)n1	1506415626	FEXYNYQAMWAPID-UHFFFAOYSA-N	285.347	2.625	0	50	CFAA	
Cc1c(CO)ccc2c1CCN(C(=O)OC(C)(C)C)CC2	223364051	XBORCJFMLXRLJD-UHFFFAOYSA-N	291.391	2.823	0	50	CFAA	
COCc1nnc2sc(-c3cccc(Cl)c3)nn12	6743048	JVYBGGSYKBWVDV-UHFFFAOYSA-N	280.740	2.653	0	50	CFAA	
O[C@@H]1CCN(CCCOCc2ccccc2)[C@@H](C2CC2)C1	1772705624	OOXNDPHWGZKUMD-QZTJIDSGSA-N	289.419	2.829	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2C2CCCCC2)C1	247248155	YDKCQXBLCJDOID-MCIONIFRSA-N	279.380	2.526	0	50	CFAA	
C[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O	11768176	BXNKEEOBUHXACZ-ZCFIWIBFSA-N	285.225	2.534	0	50	CFAA	
Cc1cc(OCc2ccon2)c(C(C)C)cc1-n1cnnn1	15108517	CBGWTSHKVAKSDV-UHFFFAOYSA-N	299.334	2.661	0	50	CFAA	
CCN1CCN([C@@H](C)CCc2ccc(OC)cc2)CC1	19637649	JFYUXPZOHQKXGW-HNNXBMFYSA-N	276.424	2.654	0	50	CFAA	
C[C@H]1CCCN(CCC(=O)N2CCc3ccccc3C2)C1	19836134	YWECAFLAZAOMNB-HNNXBMFYSA-N	286.419	2.693	0	50	CFAA	
CCOC(=O)/C(F)=C1\CCCN(C(=O)OC(C)(C)C)C1	202657336	OIVPCVALMPKGQL-KHPPLWFESA-N	287.331	2.804	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCCCNCCO	3001815	OGVINUKNZFOOJM-CYBMUJFWSA-N	251.370	2.551	0	50	CFAA	
CCCc1cnc(-c2ccc([C@@H]3CNC(=O)C3)cc2)nc1	1875247337	SRZQEPIQAIFNEJ-HNNXBMFYSA-N	281.359	2.700	0	50	CFAA	
O=C1N(Cc2ccccc2F)c2ccccc2[C@@]12CCNC2	1875244222	FHSVPKNVJWHOEX-SFHVURJKSA-N	296.345	2.604	0	50	CFAA	
COCc1cc(Oc2cc(F)ccc2C)n2ncnc2n1	225537741	MSNVJVYFUIJCQP-UHFFFAOYSA-N	288.282	2.511	0	50	CFAA	
CCc1ncnc(N2CCC[C@@H]2[C@H]2CCCC[C@H]2O)c1F	253394946	BGVPRUUMMWNMLB-MRVWCRGKSA-N	293.386	2.698	0	50	CFAA	
COc1cc(C(=O)Nc2cnc3c(c2)COCC3)ccc1C	378477254	QSMVJJOAKYJREN-UHFFFAOYSA-N	298.342	2.724	0	50	CFAA	
O=C(O)c1ccc2cc(I)cnc2c1	1875356887	XUSJXWOTCOKLIB-UHFFFAOYSA-N	299.067	2.538	0	50	CFAA	
C[C@@H](N[C@H]1CC[C@H](Nc2ccccn2)CC1)[C@H]1CCOC1	1875338870	OJDIKYJZXMIHLW-QKPAOTATSA-N	289.423	2.819	0	50	CFAA	
CC[C@]1(C(=O)NCc2ccc(SC)cc2)CCCN1	184107301	JEISSCRKOVQPFT-OAHLLOKOSA-N	278.421	2.557	0	50	CFAA	
Cn1cnc2c(NCc3ccc(F)c(Cl)c3)ncnc21	585744704	NZQYAOAEYIMIAO-UHFFFAOYSA-N	291.717	2.768	0	50	CFAA	
COc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1	39181	SXOBBYMRVAPLDB-GFCCVEGCSA-N	297.310	2.898	0	50	CFAA	
Cc1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)ccc1F	4858366	YFSVVBVUHUCHMR-IINYFYTJSA-N	285.384	2.991	0	50	CFAA	
NCC1(CCNC(=O)NC2CCCCCCC2)CC1	846132865	FQGDWQWLOCQROG-UHFFFAOYSA-N	267.417	2.528	0	50	CFAA	
Cc1[nH]nc2c1N(C(=O)N(C)c1ccc(F)cc1)CCC2	2325782622	OCSQMKRRSWNDBO-UHFFFAOYSA-N	288.326	2.866	0	50	CFAA	
CC(C)c1ccc(NC(=O)CSc2nncn2C)cc1	31902	BRYVNTFNHJXTGG-UHFFFAOYSA-N	290.392	2.669	0	50	CFAA	
FC(F)(F)c1nnc2ccc(NCc3ccccc3)nn12	53678	FGJNPLXAXNYICP-UHFFFAOYSA-N	293.252	2.755	0	50	CFAA	
Cc1ccccc1OCC(=O)OCC(=O)c1ccccc1	240434	SDTJIAMUGBHIPZ-UHFFFAOYSA-N	284.311	2.800	0	50	CFAA	
CCCCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O	4611909	GOVJZNXKZWKGHC-UHFFFAOYSA-N	275.352	2.760	0	50	CFAA	
O=C(O)C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCO1	4713959	USWZPLBPAXESKJ-RYUDHWBXSA-N	297.738	2.548	0	50	CFAA	
CC(C)NC(=O)c1nc(-c2ccc(Cl)cc2)no1	6743789	CGKDFVLDKUTXHR-UHFFFAOYSA-N	265.700	2.528	0	50	CFAA	
CCCSc1nnc(CNC(=O)OC(C)(C)C)o1	7997202	YMFQFORFGHMKSK-UHFFFAOYSA-N	273.358	2.596	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)NC1CCCCC1	8723118	RGFXGKQTFVLRLR-UHFFFAOYSA-N	275.352	2.500	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2ccccc2n1	100626673	GUYCQLRBHUURQF-GVAFMPQTSA-N	290.322	2.546	0	50	CFAA	
C[C@]12CCCN1C(=O)N(C[C@@H]1C[C@H]1c1ccccc1)C2=O	225338566	KBEQOSINLXLRGI-GRDNDAEWSA-N	284.359	2.607	0	50	CFAA	
C[C@H](OC1CCCCCC1)C(=O)N1CCC[C@H](C)[C@H]1CN	225468891	IJBQZKABNJKJFI-OFQRWUPVSA-N	296.455	2.700	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C[C@H](C)CC(C)C)C1	225563660	MHWLXAGRVWUKOX-ZIAGYGMSSA-N	255.402	2.944	0	50	CFAA	
CC(C)[C@@H](NC1Cc2ccccc2C1)c1nccn1C	65528183	MWCHXKTVIZYEBI-MRXNPFEDSA-N	269.392	2.874	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc(F)cc1)n1nnc2ccccc21	1980812	LYSRWESEYWEYAU-JTQLQIEISA-N	284.294	2.770	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1)n1ccc2cccnc21	4049761	XGWGMCQQIFZABU-UHFFFAOYSA-N	292.747	2.927	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)NC1CCCCC1	216609065	VYOGJLOLTXWSFO-UBHSHLNASA-N	294.395	2.746	0	50	CFAA	
Cc1ncc(C(=O)N2CCC[C@@H](CC(F)(F)F)C2)[nH]1	335486585	HXVMAIINTLHCSA-VIFPVBQESA-N	275.274	2.523	0	50	CFAA	
CCOC1CC2(CCN(C(=O)C3=C(C)CCC3)C2)C1	336259191	UDSLAEYVGLZBCD-UHFFFAOYSA-N	263.381	2.904	0	50	CFAA	
CC[C@@H](C(=O)N(C)Cc1ncccc1C)n1cccc1	71759092	OONKRAQYUCEMEK-HNNXBMFYSA-N	271.364	2.801	0	50	CFAA	
O=S1(=O)Cc2ccccc2Cc2ccccc2C1	45027633	FAZLVJJDQAZIOT-UHFFFAOYSA-N	258.342	2.706	0	50	CFAA	
O=C(CCCc1ccc(F)cc1)NCCc1nccs1	223362636	GVCRKTFNMWBGDG-UHFFFAOYSA-N	292.379	2.964	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2CNCc1n[nH]cc1C	289417625	CHABFIFKOWHLIG-CQSZACIVSA-N	285.391	2.936	0	50	CFAA	
COc1ccc(N2CCN(CC3CCCC3)CC2=O)cc1	82097661	SQTUACQLNPMUET-UHFFFAOYSA-N	288.391	2.534	0	50	CFAA	
CC(C)N1CCN(C(=O)C[C@@H]2CCc3ccccc32)CC1	97334209	HBIXEWWRRNVRLI-INIZCTEOSA-N	286.419	2.659	0	50	CFAA	
CCO[C@H](C)C(=O)NCc1cccc(Cl)c1C	426669036	MQXRMCYNHBEBQC-SNVBAGLBSA-N	255.745	2.690	0	50	CFAA	
CCn1nc(C)c(CCNc2cc(C3CC3)ncn2)c1C	91645247	BLCIYDUFIQCVIT-UHFFFAOYSA-N	285.395	2.842	0	50	CFAA	
CCc1ncc(C(=O)N[C@H](CC)c2cc(C)ccn2)cn1	95392957	WBRBTEWRDMFENJ-CYBMUJFWSA-N	284.363	2.624	0	50	CFAA	
CCN(Cc1ccn(CC)n1)Cc1noc(C2CCC2)n1	243892387	AHNOIJGZZRDNMR-UHFFFAOYSA-N	289.383	2.576	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1CCCOC1	247225450	XFYVAZXPHUWDRG-RFGFWPKPSA-N	251.370	2.593	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)CCc2ccncc2)cs1	340961907	SVACQMUBMIJXRX-SNVBAGLBSA-N	275.377	2.657	0	50	CFAA	
Cc1ccc(C[C@@H](C)C(=O)Nc2c(C)ccn(C)c2=O)cc1	182344299	LAZKSXQSPZRHDF-CQSZACIVSA-N	298.386	2.819	0	50	CFAA	
O=C(Nc1ccnc(O)c1)c1ccc2ncsc2c1	1940196889	BKBKZDBRIZDZQQ-UHFFFAOYSA-N	271.301	2.649	0	50	CFAA	
CCCC[C@H]1CN(CC(=O)O)Cc2ccccc2O1	299755478	AFHKMANDEIWSIK-ZDUSSCGKSA-N	263.337	2.524	0	50	CFAA	
O=C(NCc1cc2ccccc2s1)C1CCOCC1	299249249	YNRVVKSPMAKWGA-UHFFFAOYSA-N	275.373	2.944	0	50	CFAA	
Cc1ccccc1CCNC(=O)c1ccnc2ccncc12	562179910	FQKCOOXKMFRRDB-UHFFFAOYSA-N	291.354	2.911	0	50	CFAA	
CC(C)c1nc(CNC(=O)[C@]2(C)CCCCO2)cs1	299760964	QGAUMRUVCNDPDA-AWEZNQCLSA-N	282.409	2.842	0	50	CFAA	
CCC1(CC)C[C@@H]1CNC(=O)c1cc(O)ccc1N	822677187	MHVBKFOGSAHSMP-SNVBAGLBSA-N	262.353	2.531	0	50	CFAA	
CSCC[C@H](N)c1ncnn1Cc1ccc(Cl)cc1	824912929	SUSJFIXBCCGQLW-LBPRGKRZSA-N	296.827	2.733	0	50	CFAA	
O=c1c2c(F)cccc2ncn1CCCC[C@@H]1CCCO1	670473522	HJYALAOYYJPAQQ-GFCCVEGCSA-N	290.338	2.885	0	50	CFAA	
CC[C@@H](NC1CCN(C(C)=O)CC1)c1nc(C)c(C)s1	670460694	RGMYYTNPSMNMQV-CQSZACIVSA-N	295.452	2.812	0	50	CFAA	
CONC(=O)NCc1ccc(-c2cccc(OC)c2)cc1	163743651	DLDAEGRQUGEDON-UHFFFAOYSA-N	286.331	2.723	0	50	CFAA	
CC(=O)CCCC(=O)Nc1ccc2nc(S)oc2c1	170599274	RIIACUNJOARVPM-UHFFFAOYSA-N	278.333	2.814	0	50	CFAA	
COC(=O)[C@@H]1CCCN1c1ncnc2c1oc1ccccc12	170603354	LLFINPQVBICZMQ-NSHDSACASA-N	297.314	2.518	0	50	CFAA	
CC(C)C1CCN(C(=O)Cc2cc(C3CC3)no2)CC1	669234881	YJKZOTJWOYZNOB-UHFFFAOYSA-N	276.380	2.989	0	50	CFAA	
CSc1cc(C(=O)N(C)[C@@H](CO)c2ccccc2)co1	633270074	WEKNDTPJOCLERB-ZDUSSCGKSA-N	291.372	2.807	0	50	CFAA	
Cc1noc(C)c1C(=O)N(c1ccccc1)[C@@H]1CCOC1	192073947	FKIJZZUSUYFGMA-CQSZACIVSA-N	286.331	2.727	0	50	CFAA	
CC(=O)N1CCN(c2nc(C3CCCCC3)cs2)CC1	648294411	GLYGYQOXUBLWBS-UHFFFAOYSA-N	293.436	2.859	0	50	CFAA	
C[C@@H](NC(=O)NC[C@@H]1C[C@H]1c1ccccc1)c1ccn(C)n1	571880856	SDMQYTQRUVBMNU-SNPRPXQTSA-N	298.390	2.584	0	50	CFAA	
Cc1nc(C)c(Cn2cnc3c(oc4ccccc43)c2=O)o1	788100212	ZDWILMCSXMACMH-UHFFFAOYSA-N	295.298	2.796	0	50	CFAA	
CCOC(=O)C1CCN(C[C@@H]2CC=CCC2)CC1	278670	AEYIWEAZRZVOOS-CYBMUJFWSA-N	251.370	2.618	0	50	CFAA	
Fc1cccc(CN2CCN(c3ccccn3)CC2)c1	237678	INZIONBOYXSOJP-UHFFFAOYSA-N	271.339	2.543	0	50	CFAA	
COC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	476242	KVNBYQOKHHJETJ-UHFFFAOYSA-N	276.336	2.927	0	50	CFAA	
CC(=O)c1ccc(N2CC(Oc3cccc(C)c3)C2)nc1	1529105146	WXYXWDWEZDBGSC-UHFFFAOYSA-N	282.343	2.860	0	50	CFAA	
CC[C@@H](c1ccccc1)[S@](=O)Cc1nnc(C)n1C	123536058	HFKXKSXPQBCOTQ-DJJJIMSYSA-N	277.393	2.524	0	50	CFAA	
CCCC(C)(C)C(=O)N[C@H]1COC[C@H]1Cc1ccncc1	1704348510	WMWHJROZVWDACA-CABCVRRESA-N	290.407	2.582	0	50	CFAA	
CC1=CCCC(C)(C)[C@H]1/C=C/[C@H](C)NCC1(CO)COC1	1616037811	HAGFDVMONKWVRH-HABDOHHLSA-N	293.451	2.912	0	50	CFAA	
Cc1ccc(OC(=O)Cn2c(=O)sc3ccccc32)cc1	405790	WBYGGLDUBYOQRV-UHFFFAOYSA-N	299.351	2.977	0	50	CFAA	
CC(C)(C)NCc1cn(-c2cc(F)cc(Cl)c2)nn1	230063334	IJIGNVARKODVDB-UHFFFAOYSA-N	282.750	2.948	0	50	CFAA	
CCn1ccc(C(=O)Nc2cccc(Br)c2)n1	6726077	GHFXQCIFAJYRHS-UHFFFAOYSA-N	294.152	2.918	0	50	CFAA	
O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1	3278513	IGFDIFLMMLWKKY-UHFFFAOYSA-N	258.220	2.775	0	50	CFAA	in-vitro
CCCC[C@H](NCC)C(=O)c1ccc2c(c1)OCO2	1775953781	YBBDXHZYADMVNJ-LBPRGKRZSA-N	263.337	2.766	0	50	CFAA	
CN(Cc1cccc2ncccc12)C[C@H]1CCC(=O)N(C)C1	1772804997	FWCWWKHGYBFRDT-CQSZACIVSA-N	297.402	2.535	0	50	CFAA	
CCc1ccc(C(=O)[C@H]2N=C(N)O[C@H]2c2ccccc2)cc1	5470953	HOTXRCKJGKLQOG-WBVHZDCISA-N	294.354	2.887	0	50	CFAA	
CCOc1ccc(C(=O)OCCN(CC)CC)cc1	1833029	OWWVHQUOYSPNNE-UHFFFAOYSA-N	265.353	2.584	0	50	CFAA	in-man
CCOc1ccc(S(=O)(=O)NC(CC)CC)cc1	6698820	ZYWISEHPJDGQJL-UHFFFAOYSA-N	271.382	2.552	0	50	CFAA	
C[C@H](CCC(=O)O)NC(=O)CC1CC(c2ccccc2)C1	263358852	SSKYVRQNXGNFOF-DNOWBOINSA-N	289.375	2.940	0	50	CFAA	
O=C(O)c1n[nH]c2ccc(OCCOc3ccccc3)cc12	1875301912	VUXYAOVUTNFVAR-UHFFFAOYSA-N	298.298	2.719	0	50	CFAA	
CC(C)c1ccc(CC(=O)NC2CC(CC(=O)O)C2)cc1	1875306719	MHQYGKNGUPIQQZ-UHFFFAOYSA-N	289.375	2.722	0	50	CFAA	
CCCN(CCc1ccccn1)c1nc2ccncc2n1C	1875305176	KHTQMZOCYJOTKO-UHFFFAOYSA-N	295.390	2.822	0	50	CFAA	
CC1=Nc2ccccc2C12CCN(Cc1cnon1)CC2	878795664	OMQCZCZPECLUMK-UHFFFAOYSA-N	282.347	2.709	0	50	CFAA	
CC(C)n1ccnc1CNc1ccccc1-n1nccn1	887268138	CTZBHDUIYBPOQJ-UHFFFAOYSA-N	282.351	2.657	0	50	CFAA	
c1ccc(-c2nc(CN3CCOCC3)cs2)cc1	19595437	FGKZRFLEXQOMCI-UHFFFAOYSA-N	260.362	2.642	0	50	CFAA	
O=C(OCC1CCCCC1)N1CC(c2cc[nH]n2)C1	1775986689	ILOBCMOCUFUDEJ-UHFFFAOYSA-N	263.341	2.526	0	50	CFAA	
COc1ccc(CNc2ncc(Br)cn2)cc1	38537709	PYJFALQWZLZRBT-UHFFFAOYSA-N	294.152	2.860	0	50	CFAA	in-vitro
COc1ccccc1[C@H]1CCCN1Cc1cncn1C	177044183	YSWYUFQZHFGOLZ-OAHLLOKOSA-N	271.364	2.766	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)N2C[C@H]3CC[C@H]2[C@H](C(=O)O)C3)CC1	566506134	YMZVARHXHQMGTB-YHQUGGNUSA-N	279.380	2.524	0	50	CFAA	
Cc1nc2ccnn2c(-c2ccc(CO)cc2)c1C	2100534517	MAENFHYZHXNAQL-UHFFFAOYSA-N	253.305	2.505	0	50	CFAA	
CCOc1ccc(N2C(=O)c3ccccc3C2=O)cc1	99005	BYEXGJFIGBRPIK-UHFFFAOYSA-N	267.284	2.886	0	50	CFAA	
COc1cc(C=O)c(Br)c(Cl)c1O	454567	HQOHSCYWUXNDDY-UHFFFAOYSA-N	265.490	2.629	0	50	CFAA	
O=C(NCCO)OCC1c2ccccc2-c2ccccc21	2560035	XLIFWDZVNRWYKV-UHFFFAOYSA-N	283.327	2.517	0	50	CFAA	
Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Cl	3340132	JDRIGXMTCWAPQQ-UHFFFAOYSA-N	250.685	2.841	0	50	CFAA	
CCCOC(=O)c1ccc(NC(=O)c2ccncc2)cc1	4039091	VELQHUVKQRAJKR-UHFFFAOYSA-N	284.315	2.901	0	50	CFAA	
O=C(O)C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CCCO1	4713961	USWZPLBPAXESKJ-NWDGAFQWSA-N	297.738	2.548	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1cccc(O)c1)CC(=O)N2	4807249	LYBLHGGKOSLOOI-GFCCVEGCSA-N	299.326	2.884	0	50	CFAA	
CCCNC(=O)COc1ccc(Br)c(C)c1	4827913	MHJQFKQGSAFLRZ-UHFFFAOYSA-N	286.169	2.663	0	50	CFAA	
O=C(Nc1nc[nH]n1)c1ccccc1CCc1ccccc1	4832892	WOZQQRFEEUFNQR-UHFFFAOYSA-N	292.342	2.842	0	50	CFAA	
O=C1CC(C(=O)N[C@H](c2ccc(F)cc2)C2CCC2)C1	136931732	WCTISPPNIZZAQQ-HNNXBMFYSA-N	275.323	2.762	0	50	CFAA	
FC(F)(F)Cc1nc(CCc2ccccc2)n[nH]1	65409681	KHJATBSLOIWLKS-UHFFFAOYSA-N	255.243	2.695	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)Cc1ncccc1C(=O)O	65434207	GEPTWSNBNIQGAS-OAHLLOKOSA-N	285.347	2.758	0	50	CFAA	
c1cc(-c2nc(CCN[C@H]3CCSC3)cs2)ccn1	65396430	UEIDAQNIRDEMJB-LBPRGKRZSA-N	291.445	2.843	0	50	CFAA	
Cc1nn(C)c2nc(C(C)C)cc(C(=O)NCC(C)C)c12	61721198	PGNAOBZSTDUPAZ-UHFFFAOYSA-N	288.395	2.786	0	50	CFAA	
CCc1nc(CC(=O)Nc2cc(O)cc(OC)c2)cs1	352458456	KSLHWPXJYXNTQD-UHFFFAOYSA-N	292.360	2.601	0	50	CFAA	
CCOc1cccc(-c2ccc(CN3CCOCC3)cn2)c1	65382675	MLPOZLJIDPCJRF-UHFFFAOYSA-N	298.386	2.980	0	50	CFAA	
CCCc1ccc(CN2CCN(c3ccccn3)CC2)o1	65455289	FEWCJWAKIGRCOE-UHFFFAOYSA-N	285.391	2.949	0	50	CFAA	
Fc1ccc(Cc2nc(-c3cccs3)no2)nc1	328595294	QGGZOSPEVBRXPD-UHFFFAOYSA-N	261.281	2.923	0	50	CFAA	
C[C@@H]1CC(CCSCc2nc(N)nc(N)n2)C[C@@H](C)C1	153278170	YQRXXBZBECSGEC-UWVGGRQHSA-N	295.456	2.732	0	50	CFAA	
Cc1ccnc(N2CC[C@@H](Cc3cccc(C(=O)O)c3)C2)n1	72172782	SAUOSMOKMPEXJA-AWEZNQCLSA-N	297.358	2.552	0	50	CFAA	
CCc1ncc(NC(=O)c2coc(-c3ccccc3)n2)cn1	155418329	MATLEEBBEURXHC-UHFFFAOYSA-N	294.314	2.946	0	50	CFAA	
Cn1nccc1[C@H]1CCC[C@H](N[C@H](CO)c2ccccc2)C1	366728613	JAVCGVNQXKKNDR-YESZJQIVSA-N	299.418	2.770	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)C[C@H]1CCCCO1	129286710	FMMNVCXSTCVJEY-CQSZACIVSA-N	275.348	2.544	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCC[C@]3(CCNC3)C2)CC1	377524421	NPXUDCVBJJNHAT-GOSISDBHSA-N	298.430	2.629	0	50	CFAA	
Cc1ncccc1C(=O)N1CCC[C@@H]1c1cccnc1	335815193	UISKQSTXGQTIBC-OAHLLOKOSA-N	267.332	2.762	0	50	CFAA	
CCc1nc(C)c(CN2CC[C@@H](O)CC(C)(C)C2)o1	336306927	QPTLXUVPOJRTGL-GFCCVEGCSA-N	266.385	2.528	0	50	CFAA	
CN(C)c1ncccc1CNC(=O)c1cc2ccccc2[nH]1	46940809	QQYDWVWNAUESFN-UHFFFAOYSA-N	294.358	2.559	0	50	CFAA	
Cc1cc(I)c(C=O)cc1C	86032081	PCKSGWHOUGMSPV-UHFFFAOYSA-N	260.074	2.721	0	50	CFAA	
Cc1ccccc1-c1noc([C@H]2CCC(=O)N(C3CC3)C2)n1	91445188	LEPNKMYYHAAPRE-LBPRGKRZSA-N	297.358	2.913	0	50	CFAA	
Cc1cccc(CC2(O)CCN(Cc3n[nH]cc3C)CC2)c1	291696058	YNTFNMPZYIYLSH-UHFFFAOYSA-N	299.418	2.596	0	50	CFAA	
c1ccc2c(c1)ccn2Cc1nc([C@H]2CCOC2)no1	96165695	XYHJSQDFTIULCF-LBPRGKRZSA-N	269.304	2.577	0	50	CFAA	
CC(C)NC(=O)N1CCC[C@H](c2ccc(C(=O)O)cc2)C1	95392488	KZHAXHABDOIWKH-AWEZNQCLSA-N	290.363	2.682	0	50	CFAA	
Cc1nn(C)c2nc(NCCC[C@H]3CCOC3)sc12	95497135	WBXATVFSWAAPIE-JTQLQIEISA-N	280.397	2.567	0	50	CFAA	
CC(C)[C@H]1C=CCN1C(=O)c1cc(-c2ccncc2)n[nH]1	97602549	FEZAVWRTRLJBFN-OAHLLOKOSA-N	282.347	2.508	0	50	CFAA	
COc1cc(CCc2nc([C@@H]3CCOC3)no2)ccc1C	96159732	BJHXCTWSELFFDL-CYBMUJFWSA-N	288.347	2.676	0	50	CFAA	
COC(=O)CCN(C)[C@H]1CCCC[C@H]1Oc1ccccc1	261361541	NSPIHLJDVJDQKM-JKSUJKDBSA-N	291.391	2.872	0	50	CFAA	
CSc1ncccc1C(=O)N1Cc2cnc(C)cc2C1	1857693585	CTUSLAQJUKVZMP-UHFFFAOYSA-N	285.372	2.663	0	50	CFAA	
O=c1c2ccncc2ncn1[C@H]1CCCc2ccccc21	584892631	CGVLWNGVBXEEQA-INIZCTEOSA-N	277.327	2.717	0	50	CFAA	
Cc1cccc(-n2ncnc2C[C@@H]2CCCOC2)c1	584898554	WBUHVUJEADZCRB-ZDUSSCGKSA-N	257.337	2.545	0	50	CFAA	
CCCN1CCC(NC(=O)c2cc(C)cc(C)c2)CC1	16580789	GRQCLDPAGSUUHN-UHFFFAOYSA-N	274.408	2.908	0	50	CFAA	
Nc1cccc(CSc2nncn2CC(F)(F)F)c1	408518739	XICSMQFFBOVSOW-UHFFFAOYSA-N	288.298	2.715	0	50	CFAA	
C[C@@H](c1ccc(Cl)cc1)N1CC[C@H](C(=O)O)C1	86790083	UBRAIHYXQBCAKU-ONGXEEELSA-N	253.729	2.808	0	50	CFAA	
Cn1nccc1/C=C/c1nc2ccc(C(=O)O)cc2s1	390835816	YYRDSHYGKNBMII-HWKANZROSA-N	285.328	2.898	0	50	CFAA	
CCS[C@H]1CCC[C@H]1NC(=O)c1c(F)ccnc1F	585090996	KNRMJRKIUGVVCF-ZJUUUORDSA-N	286.347	2.764	0	50	CFAA	
C[C@H](C(=O)OC(C)(C)C)c1nc(-c2ccncc2)no1	585133800	VXMFDBNHEWAWEP-VIFPVBQESA-N	275.308	2.577	0	50	CFAA	
CCOC(=O)c1snc2c(Cl)nc(Cl)nc12	687769843	FZSYZBMAIBJRJO-UHFFFAOYSA-N	278.120	2.570	0	50	CFAA	
O=C(C1[C@@H]2CCC[C@@H]12)N1Cc2cc(F)c(F)cc2C1	655315544	BQEPFZDSSJQNJU-GHMZBOCLSA-N	263.287	2.853	0	50	CFAA	
Cn1cc(NC(=O)NC[C@@H]2CCC[C@H]2c2ccccc2)nn1	568842732	JMHLZGBHCQHZTC-KBPBESRZSA-N	299.378	2.521	0	50	CFAA	
Cc1nc(C)c(Cn2nc(-c3ccccc3F)ccc2=O)o1	788100529	YYTMOJCGKMOTOT-UHFFFAOYSA-N	299.305	2.703	0	50	CFAA	
O[C@@H](CNCc1cccc(C(F)F)c1)c1ccc(F)cn1	1615045555	GTVSXZBRDZGDJE-AWEZNQCLSA-N	296.292	2.982	0	50	CFAA	
Cc1cc(C(=O)N2CCCC2)ccc1Br	38536976	RCAQDBSEMTZVRD-UHFFFAOYSA-N	268.154	2.994	0	50	CFAA	in-vitro
Cc1ccc(-c2nnc3sc(-c4cnccn4)nn23)cc1	383167	KEZVOYMLPYNXJQ-UHFFFAOYSA-N	294.343	2.618	0	50	CFAA	
CCCCc1noc(CN[C@@H]2CC(C)(C)OC2(C)C)n1	132533281	RTMFGIZBKFXPPM-LLVKDONJSA-N	281.400	2.848	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)Cc1cccs1	1207679	UXCCHHBYAWSLSF-UHFFFAOYSA-N	274.345	2.888	0	50	CFAA	
CCN(C(=O)COc1ccc(C=O)cc1)c1ccccc1	5063379	ZNGQYPAXUSJJIS-UHFFFAOYSA-N	283.327	2.931	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N2CCC[C@H](C)C2)c1	13669434	XWGSTXCWUVLEMG-ZDUSSCGKSA-N	267.394	2.557	0	50	CFAA	
c1ccc(COc2cccc(CNc3ncn[nH]3)c2)cc1	13943039	PITKUOOKGYXHBU-UHFFFAOYSA-N	280.331	2.996	0	50	CFAA	
COc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1	15017679	MJEAUIDCFQZYFR-AWEZNQCLSA-N	253.301	2.974	0	50	CFAA	
COc1ccccc1CC(=O)NCc1ccccc1F	5630651	XGNNFYUENUVGIB-UHFFFAOYSA-N	273.307	2.693	0	50	CFAA	
CCn1c(C)nnc1CN[C@@H]1CCCC[C@H]1C(F)(F)F	124626708	HECOFLBZNUJJST-GHMZBOCLSA-N	290.333	2.817	0	50	CFAA	
Cc1cccc(Nc2nc(N)nc(C(F)(F)F)n2)c1C	4737048	DDCFCNQXPREXMR-UHFFFAOYSA-N	283.257	2.833	0	50	CFAA	
c1cn(C2CCOCC2)c(-c2ccc3c(c2)CCO3)n1	1857672151	NACMHCPTQWXFTQ-UHFFFAOYSA-N	270.332	2.837	0	50	CFAA	
CC(C)[C@@H](C(N)=O)n1ccnc1-c1cccc2cnccc12	1857689792	YDYXXQTZYXBKOX-HNNXBMFYSA-N	294.358	2.781	0	50	CFAA	
Nc1nc2c(c(NC(=S)Nc3ccccc3)n1)CCCC2	310192	LEHXTRYAYNIKEX-UHFFFAOYSA-N	299.403	2.747	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)C(=O)NC1CCCC1	2994233	KQAQNWHKDMWXTR-UHFFFAOYSA-N	280.755	2.646	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(F)c1	4197665	VIOGDFJFJUBWAY-ZJUUUORDSA-N	281.258	2.570	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)cn1	626203490	JOTUBGUXWXOADY-ARFHVFGLSA-N	264.328	2.914	0	50	CFAA	
CC[C@@](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)(C(=O)O)c1ccccc1	262271469	IKFQJPVBFPELIA-OVAAFMSASA-N	299.370	2.705	0	50	CFAA	
CN(CCc1ccccn1)C(=O)c1ccccc1F	2786558	JTHFTAYTIQMBIA-UHFFFAOYSA-N	258.296	2.535	0	50	CFAA	
CC(C)Cc1noc(-c2cccc3nc(O)[nH]c23)n1	848702980	IMWQTYUMPUJBEW-UHFFFAOYSA-N	258.281	2.517	0	50	CFAA	
O=C1C[C@@H](N[C@@H](CC2CCC2)c2ccccc2)CCN1	888098637	MDXQXBPORFBZQZ-HOTGVXAUSA-N	272.392	2.786	0	50	CFAA	
CC(C)[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(F)(F)F	1772715680	ODKSBJPBOVJHKZ-SNVBAGLBSA-N	285.262	2.553	0	50	CFAA	
c1ccc(-n2cnnc2NCc2cnc(C3CC3)o2)cc1	1775990912	IBUPYKFLFFAOAL-UHFFFAOYSA-N	281.319	2.745	0	50	CFAA	
CN(C)Cc1ccc(-c2nc(=O)cc(C3CCC3)[nH]2)cc1	1776004036	LOEZWQCJUDGWOF-UHFFFAOYSA-N	283.375	2.766	0	50	CFAA	
Cc1ccc(-n2cc(CO[C@@H]3CCCCO3)nn2)cc1F	899746623	JYKLCSLDVRKYMN-OAHLLOKOSA-N	291.326	2.758	0	50	CFAA	
Cc1c(Br)c(=O)oc2c3c(ccc12)OCCO3	15086054	KHCXBLJPFRQYLK-UHFFFAOYSA-N	297.104	2.635	0	50	CFAA	
CC(C)Cc1nc(CN2CCc3ccccc3CC2)no1	116299602	DRSVIMNGKFNGBY-UHFFFAOYSA-N	285.391	2.869	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NCCc1ccc(F)cc1	73862	OSANTABJSUVZJH-ZDUSSCGKSA-N	287.334	2.952	0	50	CFAA	
O=C(O)c1ccccc1C(=O)c1cc(F)ccc1F	210192	RNHIUPRMCMNDFX-UHFFFAOYSA-N	262.211	2.894	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2F)CC(=O)N1	227558	RWVGVRCSYRRWQV-GFCCVEGCSA-N	291.322	2.655	0	50	CFAA	
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1	245827	JVEVLWSAAUWYPE-UHFFFAOYSA-N	280.176	2.778	0	50	CFAA	
Fc1ccc([C@H]2CCN2Cc2cccc3ncnn23)cc1	2356154494	XWEUWBBAIXDACP-OAHLLOKOSA-N	282.322	2.815	0	50	CFAA	
CN(C)CCCNC(=O)c1ccc(C(C)(C)C)cc1	2742802	MIVRIXCZFANEAY-UHFFFAOYSA-N	262.397	2.666	0	50	CFAA	
O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)F	3075355	WNJYDCJDQHYMQI-UHFFFAOYSA-N	261.287	2.881	0	50	CFAA	
CCOC(=O)C[C@H](N)c1ccc(Cl)cc1Cl	3678298	CJIVTCRTDRPEPI-JTQLQIEISA-N	262.136	2.946	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)c1	101713576	LJJZQYNKZXCXAZ-NZBPQXDJSA-N	269.344	2.839	0	50	CFAA	
CC[C@@H](CO)N(CCc1ccccc1)Cc1ccccn1	55071647	DIRBIDHGGXCCAH-SFHVURJKSA-N	284.403	2.897	0	50	CFAA	
CC(C)N(C(=O)c1cnc(Cl)cc1C=O)C(C)C	114814192	YCVOZVDDFUBISE-UHFFFAOYSA-N	268.744	2.807	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)CCc1ccco1	249694647	PKSJFPMRHJWCKP-JKSUJKDBSA-N	290.407	2.688	0	50	CFAA	
C[C@H]1[C@@H]2CCCN2CCN1Cc1cc(F)ccc1F	22078401	HJBQVDKHMZTIHJ-NHYWBVRUSA-N	266.335	2.633	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(C(=O)O)cc2F)cc1	65350656	BUQRZVJBMSYTHL-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	
CC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1	300944	QRBUAZZFOYHGLR-UHFFFAOYSA-N	267.741	2.741	0	50	CFAA	
COC(=O)c1ccc2nc(-c3ccc(OC)cc3)cn2c1	1395359	VZCFAIYRKFHFCC-UHFFFAOYSA-N	282.299	2.797	0	50	CFAA	
O=C1C[C@](C(=O)O)(c2ccccc2)c2cccc(F)c21	1396635	VGZVTIPAJLBYAR-INIZCTEOSA-N	270.259	2.783	0	50	CFAA	
C[C@H](c1ccc(-c2nccn2CCCO)cc1)N(C)C	71746935	UNDGTXBJZWWESJ-CYBMUJFWSA-N	273.380	2.555	0	50	CFAA	
COc1ccccc1C(=O)N[C@@H]1COc2ccc(C)cc21	156005426	BFJYMOOIFSCFPT-CQSZACIVSA-N	283.327	2.867	0	50	CFAA	
CCN(Cc1cnc2cc(O)ccc2c1)Cc1cnn(C)c1	71747742	FWTCJJQKLCAWAB-UHFFFAOYSA-N	296.374	2.696	0	50	CFAA	
C[C@H](c1nc(Cc2ccsc2)no1)n1ccnc1	32582098	PPSLELFFYXLITP-SECBINFHSA-N	260.322	2.528	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CCN[C@@H](C)C1	237593703	MNVVDOGSELCODT-JTQLQIEISA-N	293.436	2.543	0	50	CFAA	
C[C@@H](C(=O)N[C@@H](C(=O)O)c1ccc(Cl)c(F)c1)C1CC1	262754390	ABIHSBDSXKKZLP-JMCQJSRRSA-N	299.729	2.767	0	50	CFAA	
CSc1cccc(CN(C)C(=O)c2ccc(CO)o2)c1	71746799	VPXHBIQLAFHBGI-UHFFFAOYSA-N	291.372	2.766	0	50	CFAA	
O=C(NCc1cnn2ccccc12)c1ccccc1Cl	72163068	RXDRGNBIKFNMSP-UHFFFAOYSA-N	285.734	2.918	0	50	CFAA	
O=C(Cc1ccoc1)N1CCCc2cc(F)ccc21	131720078	IHMSZYPKHCAXAR-UHFFFAOYSA-N	259.280	2.941	0	50	CFAA	
Cc1nnc(NCCCc2nc3ccccc3n2C)s1	81009129	JXXGXCXQCSBEOZ-UHFFFAOYSA-N	287.392	2.778	0	50	CFAA	
CCN(Cc1cccnc1)C(=O)[C@@H](C)n1cc(Cl)cn1	426491026	HYRMDPDCIONPGB-LLVKDONJSA-N	292.770	2.541	0	50	CFAA	
Cc1cccc(Cl)c1OCCNC(=O)[C@@H](C)OC(C)C	97694693	XBVHKJIMRGXPFO-GFCCVEGCSA-N	299.798	2.957	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1c[nH]nc1-c1cccc(C)c1	97696384	ZXLCASRGDQHXGT-CQSZACIVSA-N	299.374	2.636	0	50	CFAA	
Cc1cc(Cc2nc(-c3cccnn3)no2)ccc1F	95528989	FPQGWIVAWQDAKY-UHFFFAOYSA-N	270.267	2.565	0	50	CFAA	
Cn1cccc1[C@@H]1CCCN1C(=O)CC[C@H]1CCOC1	267590312	PSUCCGKTDWRZOZ-ZFWWWQNUSA-N	276.380	2.505	0	50	CFAA	
CCCCNC(=O)c1cccc(-c2nccc(NC)n2)c1	97551241	MMAULAIWTUYPCU-UHFFFAOYSA-N	284.363	2.715	0	50	CFAA	
CC[C@H](NC(=O)Nc1cccnc1F)c1nc(C)c[nH]1	96167147	GMAAZIYZFLHHCO-VIFPVBQESA-N	277.303	2.525	0	50	CFAA	
O=C(c1ccccc1-c1nc[nH]n1)N1CCCCCCC1	97360157	ZKUSTWSYJHSUJV-UHFFFAOYSA-N	284.363	2.878	0	50	CFAA	
CNC(=O)c1ccc(C[C@@H]2COc3ccccc3C2)cc1	91603456	PTQHHUQSAYKGQX-AWEZNQCLSA-N	281.355	2.840	0	50	CFAA	
CC1(C)[C@H](NC(=O)c2cccc3cc[nH]c23)[C@H]2CCO[C@H]21	245338993	PVLHDHVQPJBLDG-BPLDGKMQSA-N	284.359	2.711	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@H](N3CCCC[C@H]3C)C2=O)cc1	245333864	BJXUGKXVPDLLME-HIFRSBDPSA-N	286.375	2.501	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(C(=O)CC1=CCCCC1)CC2	248097139	YKNQWSURXWRGEJ-GJZGRUSLSA-N	262.397	2.572	0	50	CFAA	
CCc1nc(CN2CCC3(CCCCCC3)C2)n[nH]1	240517133	NVJXUGSJFCEQRH-UHFFFAOYSA-N	262.401	2.913	0	50	CFAA	
COC(=O)c1ccc(OCC23CCC(CC2)O3)cc1	261508006	OTDLYLNOWKWSLF-UHFFFAOYSA-N	262.305	2.564	0	50	CFAA	
Cc1ccc(C(N)=O)cc1-c1cccc2c1OCC2	534667757	MLNLJTKRZXFNLX-UHFFFAOYSA-N	253.301	2.696	0	50	CFAA	
NC[C@@H]1CCN(Cc2cccc(F)c2C(F)(F)F)C1	534647883	UAINQDKDOGXPON-VIFPVBQESA-N	276.277	2.625	0	50	CFAA	
Cc1cc(C(=O)O)nc(-c2ccc([C@H](C)N(C)C)cc2)n1	534644194	HUTCMNOMDNAVLQ-NSHDSACASA-N	285.347	2.773	0	50	CFAA	
COc1ncc(CN(C)[C@@H]2CCCc3ccccc32)cn1	824851762	DCJPCIVWRRXSSW-MRXNPFEDSA-N	283.375	2.995	0	50	CFAA	
c1ccc(N2CC[C@H](N3CCC(c4cc[nH]n4)CC3)C2)cc1	670440493	MSPPISQWLBJBCW-KRWDZBQOSA-N	296.418	2.868	0	50	CFAA	
Cc1nc(-c2cccc3c2ccn3C)nn1CC(C)(C)O	670471454	IRMNPMDPWHDOKP-UHFFFAOYSA-N	284.363	2.516	0	50	CFAA	
CC(C)[C@@H](CNCc1cnccc1Cl)N1CCCC1	952869431	SRUGMYWAQHITTQ-OAHLLOKOSA-N	281.831	2.945	0	50	CFAA	
Nc1cc(Br)cc(OC(F)(F)F)c1N	71790244	RYEPQWQPPUMGJA-UHFFFAOYSA-N	271.036	2.512	0	50	CFAA	in-vitro
Cc1ccc(CCC(=O)N2CCC[C@@H]([C@@H](C)N)C2)c(C)c1	269257327	IDDCXNKSVXITBB-NVXWUHKLSA-N	288.435	2.822	0	50	CFAA	
COc1cccc(CNC[C@H]2CCO[C@@H]2C(C)C)c1	275302570	NBBIHVNFAYCEQV-GDBMZVCRSA-N	263.381	2.846	0	50	CFAA	
CC(=O)N(C[C@@H]1CCCN1Cc1ccc(C)o1)C1CC1	275789458	SFNNBYJZIMINJX-HNNXBMFYSA-N	276.380	2.563	0	50	CFAA	
CC[C@H](C)N(CC(=O)O)C(=O)c1cc(Cl)cs1	1594975672	QMNLKVMRRUPKLJ-ZETCQYMHSA-N	275.757	2.727	0	50	CFAA	
O=C(Nc1nccn1-c1ccccc1)N1CCCC1	683901011	HQMVLLUTWVPKPM-UHFFFAOYSA-N	256.309	2.500	0	50	CFAA	
Cc1cc(C(F)(F)F)ccc1CNC(=O)c1ccon1	189855207	BOUGHNRPXROLBV-UHFFFAOYSA-N	284.237	2.932	0	50	CFAA	
CCn1cc(C(=O)Oc2cnc3ccccc3c2)cn1	191469330	IFGMWCQPNUFEAA-UHFFFAOYSA-N	267.288	2.670	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCOC[C@@H]1c1nc(C)no1	192974287	JNAWXRILAXOVCN-QSOAKEGCSA-N	299.374	2.855	0	50	CFAA	
Cc1ccc(OCc2cn(Cc3cc(C)on3)nn2)cc1	656445441	HUNQNCXMTVDRCN-UHFFFAOYSA-N	284.319	2.510	0	50	CFAA	
C[C@H](NC(=O)[C@]1(c2ccccc2)CC1(C)C)[C@H](C)C(=O)O	659152420	HBJKZNYGCWTEJA-NVGCLXPQSA-N	289.375	2.580	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)N[C@H]2CC[C@@H](N)CC2)cc1	1506400499	VQUJXZYNLQGEFR-MCIONIFRSA-N	292.448	2.862	0	50	CFAA	
C[C@H](CC(N)=O)N(C)Cc1ccc(C(F)(F)F)cc1F	1506395733	LWIHHTCDSVBLSQ-MRVPVSSYSA-N	292.276	2.540	0	50	CFAA	
O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCC1	1072043	GWORHVOOYSGXPF-UHFFFAOYSA-N	277.707	2.682	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)c1cc(-c3ccccc3)on1)C2	1772815904	BURUBXYEOQZIJO-WBMJQRKESA-N	268.316	2.824	0	50	CFAA	
O=C(O)c1ccc(Oc2nccc(C(F)(F)F)n2)cc1	16159604	HSYRXBMFGXXHBW-UHFFFAOYSA-N	284.193	2.986	0	50	CFAA	
CCC[C@@H](C)c1c(O)nc(SC)n(CC)c1=O	16637414	DRSZJDFTPDZFQE-MRVPVSSYSA-N	256.371	2.594	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CCCC1	4163514	WSGKXLRJEYFSMI-UHFFFAOYSA-N	270.332	2.718	0	50	CFAA	
CC(C)Oc1cccc(C(=O)NCc2ccco2)c1	4843142	FHDWSJNEVPYEAU-UHFFFAOYSA-N	259.305	2.997	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)c1cc(-c3ccccc3)no1)C2	1857694285	JKMGFICPZHKTPV-BLLLJJGKSA-N	268.316	2.824	0	50	CFAA	
NC(=O)c1ccc(-c2noc(CC3CCCC3)n2)cc1	225589751	WJOPBAITMTUFIM-UHFFFAOYSA-N	271.320	2.568	0	50	CFAA	
CC1(C)CO[C@H](c2ccccc2)CN1CCCC(=O)O	116391692	SJBUWNXLQRRNGK-AWEZNQCLSA-N	277.364	2.703	0	50	CFAA	
CC[C@H](NCc1nncn1-c1ccccc1)C1CCC1	449078909	WTNOUPNKWPDDML-HNNXBMFYSA-N	270.380	2.936	0	50	CFAA	
O=C(CCc1ccccc1Cl)N[C@@H]1CC12CCOCC2	456217783	NPAMVKCKSDOZSX-CQSZACIVSA-N	293.794	2.958	0	50	CFAA	
CCCN1CCC[C@@H](C(=O)N2CCCC(F)(F)CC2)C1	912997558	FKPVGXFYXUOYAE-CYBMUJFWSA-N	288.382	2.756	0	50	CFAA	
COC1(CC(=O)Nc2ccc(C(=O)O)c(C)c2)CCC1	234626489	ORWKIQJKWLIJHZ-UHFFFAOYSA-N	277.320	2.591	0	50	CFAA	
Fc1ccc(C2CCN(c3ncc(F)cn3)CC2)nc1	874435236	OGFICVPWSJPMFT-UHFFFAOYSA-N	276.290	2.534	0	50	CFAA	
O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CC(F)C1	1875297302	KDSJPGRYNORSSU-UHFFFAOYSA-N	294.307	2.712	0	50	CFAA	
CCc1nc(C)cn1Cc1nc(-c2cccs2)no1	72156185	FMJUETBZDONBBF-UHFFFAOYSA-N	274.349	2.914	0	50	CFAA	
CN(Cc1nc(-c2ccccn2)no1)Cc1cccs1	77303677	LUPHYVHUZJGRAU-UHFFFAOYSA-N	286.360	2.825	0	50	CFAA	
Cc1noc(C)c1CN1CCC[C@](O)(C(F)(F)F)CC1	335104660	YNYHERFEGMMSBJ-GFCCVEGCSA-N	292.301	2.571	0	50	CFAA	
CC1(C)C(=O)O[C@@H](C(=O)c2ccc(F)cc2)C(C)(C)C1=O	32931	DXWVYDFVVHKBRB-LBPRGKRZSA-N	292.306	2.555	0	50	CFAA	
O=C1CC[C@H](C(=O)N[C@H]2CCCC3(CCCCC3)C2)O1	2325786627	JBYOPFLDYDGOIO-QWHCGFSZSA-N	279.380	2.701	0	50	CFAA	
O=C(NCC1=CCCC1)Nc1cccn2nccc12	2325804097	VDSSRDFTTJGSFO-UHFFFAOYSA-N	256.309	2.566	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1	37535	CNWJHPRSCMWENK-UHFFFAOYSA-N	259.236	2.807	0	50	CFAA	
CC(C)(C)NC(=O)CSc1nc2ccccc2[nH]1	86946	ZCACJJQGOLCEKP-UHFFFAOYSA-N	263.366	2.570	0	50	CFAA	
COc1ccccc1-c1nc(-c2cccnc2)no1	91357	SEBUFTXFFKONNI-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
Oc1ccc(-c2cnc3c(N4CCCC4)nccn23)cc1	2356154507	YJNBXTSLZVEKQN-UHFFFAOYSA-N	280.331	2.702	0	50	CFAA	
CC[C@@H](CO)NCc1ccc(-c2ccc(F)cc2)o1	4942861	LQZOFNYZWZTGCB-ZDUSSCGKSA-N	263.312	2.946	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cc2cc(Cl)ccc2oc1=O	6704056	NASBVLWNFPSAFN-MRVPVSSYSA-N	279.723	2.975	0	50	CFAA	
Cc1cc(C)nc(Nc2ncc(O)n2-c2ccccc2)n1	8549384	HGZRZNWWNWCXBT-UHFFFAOYSA-N	281.319	2.728	0	50	CFAA	
O=C1C[C@H](n2cnc3ccccc32)C(=O)N1c1ccccc1	100238497	NZADGEDIKTULNO-HNNXBMFYSA-N	291.310	2.541	0	50	CFAA	
CCCN1CCC[C@H](C(=O)N2CCCCCC2)C1	363491780	WYTDNDXZOOHILO-AWEZNQCLSA-N	252.402	2.511	0	50	CFAA	
Cc1sc2ncnc(N3CCc4[nH]cnc4C3)c2c1C	65433266	YNHPNAYQLYYBIU-UHFFFAOYSA-N	285.376	2.594	0	50	CFAA	
Cc1noc(C)c1CC(=O)N[C@@H](C)C1=CCCCC1	20878165	XUVVKQLPQLRBDP-JTQLQIEISA-N	262.353	2.839	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cccc(F)c1F	248160958	XLXLCEMQXVMLKW-UONOGXRCSA-N	294.345	2.664	0	50	CFAA	
OCc1ccc(-c2cn(CCC3=CCCCC3)nn2)o1	67921658	XSGVXNLQRQQBSY-UHFFFAOYSA-N	273.336	2.921	0	50	CFAA	
Cc1cnccc1CCN[C@H](C)Cc1ccc(O)cc1	352698317	QTLNIBUAPMMQCF-CQSZACIVSA-N	270.376	2.859	0	50	CFAA	
CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCCC1	21300124	RDOMCFLYXZACAX-SNVBAGLBSA-N	294.786	2.634	0	50	CFAA	
Cc1ccc(-c2ccccc2CN2CC[C@H](N)C2)o1	215233941	PHKULUXAICREMB-AWEZNQCLSA-N	256.349	2.788	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)NCc1ccccc1Cl	2762521	WUFVAUVGOTZSIE-UHFFFAOYSA-N	284.146	2.657	0	50	CFAA	
COC(=O)CCCSc1nccn1-c1ccccc1	4023459	OKVDJMWSRNUVBM-UHFFFAOYSA-N	276.361	2.918	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(-n2cnnc2)cc1)C1=CCCCC1	216172793	WNWHAPHBBLDDFM-CYBMUJFWSA-N	296.374	2.886	0	50	CFAA	
O=C(NCCc1cc2ccccc2o1)c1ccncc1	123942718	GDDDTKRDEYTCAK-UHFFFAOYSA-N	266.300	2.800	0	50	CFAA	
c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1	364104926	UJAPSVPELAIOND-UHFFFAOYSA-N	285.376	2.798	0	50	CFAA	
COC(=O)CCCn1ccnc1-c1cc(C)c(C)o1	71415649	NOISTZLAGRNLGG-UHFFFAOYSA-N	262.309	2.713	0	50	CFAA	
CCc1nc(C)c(C(=O)N(C)CCc2scnc2C)o1	72418179	OYHUMSILKFNGJO-UHFFFAOYSA-N	293.392	2.625	0	50	CFAA	
Cc1noc(-c2cccc(NC(=O)c3ccco3)c2)n1	33012771	QLPHEOQTGGLVES-UHFFFAOYSA-N	269.260	2.890	0	50	CFAA	
COc1ccccc1C(=O)Nc1cccc(-n2cnnc2)c1	32044864	NBPALNKJDAXPHM-UHFFFAOYSA-N	294.314	2.528	0	50	CFAA	
Cc1cccc2c1N(C(=O)c1ccc(C(=O)O)s1)CC2	237731789	OZKNEFFEPZVMFF-UHFFFAOYSA-N	287.340	2.958	0	50	CFAA	
COC(=O)[C@]12c3ccccc3[C@@H]3c4ccccc4[C@H]1[C@@H]32	45070126	UEWLGIRFRBRYDT-LISAXSMJSA-N	262.308	2.970	0	50	CFAA	
CCOC(=O)c1nc(-c2cccc(F)c2)ns1	199566303	DPMVWXDSPIRHDN-UHFFFAOYSA-N	252.270	2.521	0	50	CFAA	
CC(=O)O[C@H]1[C@H]2CCC[C@H]1[C@@H](N1CCCC1)CC2	239338733	LCESFZPIVFLOLG-AJNGGQMLSA-N	251.370	2.593	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(O)cc2)c(OC)c1	97756982	HXOATGPGUMKTOV-UHFFFAOYSA-N	258.273	2.854	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H]1CCOC1(C)C	293609466	GNUVAPOEVFHUIL-HNNXBMFYSA-N	273.380	2.502	0	50	CFAA	
CCCc1nnc(N(C)Cc2ccc(-n3cccn3)cc2)o1	95385234	ACPLJOFQDOPTBE-UHFFFAOYSA-N	297.362	2.844	0	50	CFAA	
CCCCn1c[n+](Cc2ccccc2Cl)cn1	230518665	NFAQXSQYIHEVDZ-UHFFFAOYSA-N	250.753	2.672	0	50	CFAA	
COc1cccc(NC(=O)NCCN2CCCC2)c1Cl	96150490	OPECDMDWSRBQDC-UHFFFAOYSA-N	297.786	2.566	0	50	CFAA	
CC(=O)N1CCC[C@@H](CNc2nccc3ccccc23)C1	527992419	IAEZMDIPIAQCFD-AWEZNQCLSA-N	283.375	2.905	0	50	CFAA	
O=C(O)Cc1cccc(-c2ncnc3sccc23)c1	1242260182	LKDXTINUNKEXOY-UHFFFAOYSA-N	270.313	2.985	0	50	CFAA	
CC(C)[C@H](NC1CCCCCC1)c1ncnn1C	534634337	UBDZTKQHHQRBHW-ZDUSSCGKSA-N	250.390	2.825	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CC[C@@H](Oc2ccccc2)C1	363412075	VQERZQZKFMXIBR-CQSZACIVSA-N	298.342	2.846	0	50	CFAA	
Cc1nccc(N2CCCN(C3CCCCC3)CC2)n1	670460985	WNLVXSODAPGWCI-UHFFFAOYSA-N	274.412	2.630	0	50	CFAA	
CCCc1nc(C)cc(N2CC[C@@](O)(c3ccccc3)C2)n1	670437304	NWAJWMLSJLVWRD-SFHVURJKSA-N	297.402	2.835	0	50	CFAA	
Cc1cc(CN(C)c2cnc3ccccc3n2)no1	48608131	AQOBUOZLRMTHHA-UHFFFAOYSA-N	254.293	2.563	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC[C@@H](c2ccncc2)C1	408522699	LQRAMGYFJOPMMO-CQSZACIVSA-N	269.348	2.738	0	50	CFAA	
CCN(Cc1ccccc1)C(=O)Nc1nnc(OC)s1	170609632	YPURBSRLGSIBLL-UHFFFAOYSA-N	292.364	2.601	0	50	CFAA	
CC[C@H](CC(F)(F)F)NC(=O)c1ccc(C(=O)O)cc1	630296346	ASLFTQXBLQZTGT-SNVBAGLBSA-N	289.253	2.846	0	50	CFAA	
Cn1cccc1C(=O)N1CC2(CCC2)[C@H]1c1cccnc1	585130811	CMJPOGAZWQFFFN-OAHLLOKOSA-N	281.359	2.788	0	50	CFAA	
O=C1OCCN1Cc1ccc(NCc2ccns2)cc1	585118388	MNLVXRYWLYGFFX-UHFFFAOYSA-N	289.360	2.707	0	50	CFAA	
C[C@@H](CO)N[C@@H](C)c1cc(Br)cs1	194060988	VQUAZPZNVWOREO-BQBZGAKWSA-N	264.188	2.542	0	50	CFAA	
C[C@@H]1CN(c2nnc(C(F)F)s2)CC2(CCC2)O1	567230713	FDRGOBLTASVYJC-SSDOTTSWSA-N	275.324	2.624	0	50	CFAA	
CC1(C)[C@H](CNc2ncnc3c2ncn3C2CC2)C1(F)F	664524161	NPFZCLVWJIOHKM-VIFPVBQESA-N	293.321	2.864	0	50	CFAA	
C=Cc1cccc(CN2C[C@H](Cc3cc(C)no3)[C@@H](O)C2)c1	1615735371	LXANPQPEAXVJLT-WMZOPIPTSA-N	298.386	2.661	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CSc2ncccn2)c1	574222	VWSCUIUCPDPHDR-UHFFFAOYSA-N	273.361	2.824	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1C	384641	SIRPFDVSEVZJMO-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)N2CCCCCC2)c1	2871682	PLSXFECQWQUJRI-UHFFFAOYSA-N	260.337	2.661	0	50	CFAA	
COc1ccc(CNC2Cc3ccccc3C2)cc1	23283089	LEPUZRCLBVGYSD-UHFFFAOYSA-N	253.345	2.952	0	50	CFAA	
C=CC(=O)NCc1cc(Cl)ccc1OC(F)F	1120549320	DIUPCUPDEJPCFA-UHFFFAOYSA-N	261.655	2.744	0	50	CFAA	
CCc1ccc(OCC(=O)NCCOc2ccccc2)cc1	2171081	PIBUABBCEVGNMG-UHFFFAOYSA-N	299.370	2.823	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)C(Cl)(Cl)Cl	458572	FEANZVFDYSMSAF-UHFFFAOYSA-N	295.553	2.954	0	50	CFAA	
CNc1nc(-c2cc(Cl)c(O)cc2F)ncc1F	1772709569	KPQAZMLOBOJZLO-UHFFFAOYSA-N	271.654	2.823	0	50	CFAA	
CC(=O)Nc1c(F)cc(F)cc1Br	12379563	TZEMDLJVHAHHPJ-UHFFFAOYSA-N	250.042	2.686	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2ccccc2C)c1	13012571	WOLRJWNBLLHQOV-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
CCCN1CCC(NC(=O)c2cccc(C)c2)CC1	16605047	HBAYCGAGZGKXKH-UHFFFAOYSA-N	260.381	2.599	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ccccc1C(=O)N(C)C	6701225	RZBIZJKPELJNBD-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
COc1ccc(S(=O)(=O)NCC(C)C)cc1C(C)C	6743089	BOPWSCCWJGGECE-UHFFFAOYSA-N	285.409	2.753	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1C(=O)CCC=Cc1ccccc1	1857532050	TZVYWYVGSNXTFU-HNNXBMFYSA-N	287.359	2.946	0	50	CFAA	
CCn1nc(-c2cnc3cccc(F)c3c2)nc1N(C)C	1875243706	UAQNINWLBBVLLQ-UHFFFAOYSA-N	285.326	2.718	0	50	CFAA	
O=C(NC1(C(=O)O)CCCCC1)OCc1ccccc1	2389765	UZRXLKFQBCCVJH-UHFFFAOYSA-N	277.320	2.700	0	50	CFAA	in-vitro
C[C@H](NC(=O)C1CCC2(CC1)CC2)c1cnccn1	636151992	DPOFHIJWANSGCO-NSHDSACASA-N	259.353	2.624	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N(CCCC(=O)O)Cc1ccccc1	237507846	PDYMPTGVJSCTBN-OCCSQVGLSA-N	275.348	2.536	0	50	CFAA	
Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)c2nccc(C)c2c1	241774078	RMYABBAABUSDLG-BBRMVZONSA-N	298.386	2.742	0	50	CFAA	
Cc1cc(-c2noc(C[C@H]3CCCOC3)n2)cc2nc[nH]c12	585084194	IFKXLJGHBQZBLC-LLVKDONJSA-N	298.346	2.890	0	50	CFAA	
Cc1cc(=O)[nH]cc1C(=O)N1CCC[C@@H]1c1ccccc1	164892103	RMKKXZCNQZWSNH-OAHLLOKOSA-N	282.343	2.661	0	50	CFAA	
Cc1ccc2c(C(=O)N3CCN[C@@H](C)C3)c(C)ccc2c1	911812667	UBHNEBIUACDAHU-AWEZNQCLSA-N	282.387	2.891	0	50	CFAA	
Cc1ccc(CC(=O)Nc2cccnc2C2CC2)cn1	1262348254	BZOJSUDRUBTBFG-UHFFFAOYSA-N	267.332	2.844	0	50	CFAA	
C=CC(=O)N[C@H](c1ccccc1)[C@@H](O)c1ccccc1	1875374948	LHLUFVSQFVLYJJ-SJORKVTESA-N	267.328	2.764	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)[C@H]1CCCCO1	890458504	XWYCXTGZQNBJOZ-MRXNPFEDSA-N	299.374	2.604	0	50	CFAA	
C=CC(=O)N[C@@](C)(c1ccc(F)cc1)C(F)(F)F	1775998063	ZELNXYVKKNTGHS-NSHDSACASA-N	261.218	2.905	0	50	CFAA	
COC(=O)c1sc(NCCc2cccc(C)n2)nc1C	709749676	BELQNXJYQCVEAV-UHFFFAOYSA-N	291.376	2.596	0	50	CFAA	
CNc1nc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)cs1	857315530	PKHDTKGEZBIUAX-GFCCVEGCSA-N	291.351	2.911	0	50	CFAA	
CC(C)[C@H]1Cc2c(I)ccnc2N1	1775955923	XBPOEVXPAJJNMT-SECBINFHSA-N	288.132	2.679	0	50	CFAA	
CC[C@@](C)(CN=c1[nH]cncc1-c1ccccc1)[C@@H](C)O	2325722914	SKJIXSKWLCURMS-DYVFJYSZSA-N	285.391	2.775	0	50	CFAA	
C[C@]1(F)CC[C@@H](NC(=O)C(=O)C2CCCCC2)CC1	2325811371	SKLVTNUZXZZAKQ-JNSHFYNHSA-N	269.360	2.923	0	50	CFAA	
O=C(NCc1ccncc1)c1ccccc1Br	300763	FJTRTIYABHUYIM-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	397911	GFFMJPWPZMZWDP-QWHCGFSZSA-N	261.321	2.825	0	50	CFAA	
Cn1nnnc1SCc1ccc(Cl)cc1Cl	1059000	PVZHPCPBKFKBFG-UHFFFAOYSA-N	275.164	2.809	0	50	CFAA	
COc1ccc(C(=O)NCc2ccc(F)cc2)c(OC)c1	3093744	BKUFYNWETCUFPX-UHFFFAOYSA-N	289.306	2.773	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)CCCC(=O)O	4824773	WDLQYTAFDOLVEY-UHFFFAOYSA-N	255.701	2.842	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CNC2CCCCC2)cc1	7636285	HABVQMHKIRWYCN-HNNXBMFYSA-N	263.381	2.657	0	50	CFAA	
CN(C)CCN(Cc1cccs1)C(=O)[C@@H]1[C@H]2CCC[C@H]21	245883472	LBOFAMOQSRRPAB-FICVDOATSA-N	292.448	2.684	0	50	CFAA	
CC[C@H](Cn1cncn1)NCc1ccc(SC)cc1	225412301	ZURHSILKIUGUAU-CYBMUJFWSA-N	276.409	2.568	0	50	CFAA	
COCCCNC(=O)C1CCN(C[C@H](C)CC(C)C)CC1	225626459	CWZJRRWJHNCTJE-OAHLLOKOSA-N	298.471	2.533	0	50	CFAA	
C[C@]1(O)CCN(CCOc2c(Cl)cccc2Cl)C1	226208791	QBOVYOSRFJQRQC-ZDUSSCGKSA-N	290.190	2.829	0	50	CFAA	
CCOC(=O)[C@H]1C[C@@H]1c1ccc(Br)nc1	114030707	MRZYDYNSRKGJPT-BDAKNGLRSA-N	270.126	2.511	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)O)c(CN(C)Cc3ncc[nH]3)c2c1	67675006	GIWJOHLNXZUNAL-UHFFFAOYSA-N	298.346	2.530	0	50	CFAA	
CCOC(=O)N1CCC(Nc2ccc3cn[nH]c3c2)CC1	23549921	RODBINLHKIWPAH-UHFFFAOYSA-N	288.351	2.596	0	50	CFAA	
NC(=O)N[C@@H](c1ccccc1)C(Cl)(Cl)Cl	22204174	WQUNJNQSHWZSNQ-ZETCQYMHSA-N	267.543	2.766	0	50	CFAA	
C1CCC(N2CCC(CN[C@@H]3CCSC3)CC2)C1	65403284	KBAAMLHNGDVWFY-CQSZACIVSA-N	268.470	2.736	0	50	CFAA	
C[C@@H](NC[C@]1(O)CCCN2CCCC[C@@H]21)c1ccccc1	63872578	YSMSGWNMWMGGFC-KBAYOESNSA-N	288.435	2.717	0	50	CFAA	
CCO[C@H]1COC[C@@H]1Nc1ncnc2sc(C)c(C)c12	65403732	PWMBHWVNHRGUFW-QWRGUYRKSA-N	293.392	2.524	0	50	CFAA	
CO[C@H](CN1CC[C@@H](Oc2cccnc2)C1)c1ccccc1	252572433	ZHZBSMOHGWAUKG-QZTJIDSGSA-N	298.386	2.922	0	50	CFAA	
COc1cccc2c(N3CCC[C@H](CO)C3)c(C)cnc12	252538656	NCRCWNYHIURGTJ-ZDUSSCGKSA-N	286.375	2.761	0	50	CFAA	
COc1cccc([C@@H]2OC(=O)c3ccccc3[C@@H]2C(=O)O)c1	2585587	HCMLUJXUFZVVMR-GJZGRUSLSA-N	298.294	2.775	0	50	CFAA	
COCC1(NC(=O)[C@@H]2CCc3ccccc32)CCCC1	215454865	CWPUFLMFDWFNOO-OAHLLOKOSA-N	273.376	2.792	0	50	CFAA	
O=c1[nH]cccc1-n1ccnc1-c1cccc(Cl)c1	77505028	ZCFRDZISZPHKMA-UHFFFAOYSA-N	271.707	2.881	0	50	CFAA	
Cc1cnc(CNc2nccc(CCC(F)(F)F)n2)cn1	71763163	GZAJTGFQKLVOQD-UHFFFAOYSA-N	297.284	2.682	0	50	CFAA	
Cc1ccc(C)n1CCNCCn1c(C)ccc1C	71772847	SHZFBUGYRDMWLD-UHFFFAOYSA-N	259.397	2.813	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)[nH]n1	71750636	JURBBWVJGWADTI-CQSZACIVSA-N	269.348	2.738	0	50	CFAA	
CCOC(=O)c1ccc(Br)c(Cl)n1	47203006	WTNYDXPIALFUCV-UHFFFAOYSA-N	264.506	2.674	0	50	CFAA	
Cn1nc(-c2cc(F)cc3c2O[C@H](CN)C3)c2ccccc21	71278871	KPNCPUHUIIXEGC-LBPRGKRZSA-N	297.333	2.642	0	50	CFAA	
O=C(c1ccc(F)c(F)c1)N1CCC2(CCNCC2)CC1	239882234	DAPIWZOFSUPLOR-UHFFFAOYSA-N	294.345	2.571	0	50	CFAA	
O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)NCCCNc1cccnc1	223349944	KBLNFYIVEDNDKD-ILXRZTDVSA-N	285.391	2.602	0	50	CFAA	
Cc1nc([C@@H]2CCOC2)cc(N(C)Cc2ccccc2)n1	426678249	YIFBVEQXCOGGQQ-OAHLLOKOSA-N	283.375	2.925	0	50	CFAA	
O=C(Nc1ccc2nc[nH]c2c1)c1ccc2c(c1)OCO2	40266143	UBTQRALPOOSGNY-UHFFFAOYSA-N	281.271	2.544	0	50	CFAA	
Cc1nc(C2CC(O)C2)cc(N(C)Cc2ccc(C)o2)n1	222258896	WULWMBWIIFJHKS-UHFFFAOYSA-N	287.363	2.561	0	50	CFAA	
C[C@H](CN(C)c1ccnc2cc(F)ccc12)C(=O)O	263557463	PFYIMUQCTKJAJH-SECBINFHSA-N	262.284	2.531	0	50	CFAA	
COc1ccc(C(=O)N[C@@H](c2ccccn2)C(C)C)o1	223131604	KSRUWQIKILFCBP-CQSZACIVSA-N	274.320	2.810	0	50	CFAA	
COc1cc(-c2cc(C)c(C)[nH]c2=O)c(Cl)cn1	96164577	OQDXPIWPJATJBT-UHFFFAOYSA-N	264.712	2.716	0	50	CFAA	
COc1cccc(-c2nc(N3CCCCC3)n(C)n2)c1F	96130291	JREBAYIUVKQYNG-UHFFFAOYSA-N	290.342	2.620	0	50	CFAA	
Cc1ncnc(N[C@H]2CCN(Cc3ccccc3)C2)c1C	91876473	XQIVOPJSQAKASV-INIZCTEOSA-N	282.391	2.780	0	50	CFAA	
CC1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2	334160641	JEDLOYHLMSPHND-UHFFFAOYSA-N	263.316	2.766	0	50	CFAA	
CN1CCC[C@@H]1CCN1Cc2cnc(C(C)(C)C)nc2C1	244787729	QCPMHCYRACPLRK-CQSZACIVSA-N	288.439	2.574	0	50	CFAA	
CC[C@@H](NS(=O)(=O)CC1CCCC1)c1ccccn1	534650460	KBCWAXIAMNELED-CYBMUJFWSA-N	282.409	2.642	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)Cn2cccc2)s1	823023349	UVINCVVMNRPTDA-UHFFFAOYSA-N	277.393	2.522	0	50	CFAA	
O=C1CCCN1C[C@H]1CCCN(CC2=CCCCC2)C1	670443124	IJIKFRVAZURHBE-INIZCTEOSA-N	276.424	2.821	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2cccc3cc(C)oc23)n[nH]1	670474119	IMYNUAJTRRRIQO-VIFPVBQESA-N	284.319	2.659	0	50	CFAA	
CC(C)(C)CC1(NC(=O)COC[C@@H]2CCCCO2)CC1	670452830	VJNIZMRDTRFCDZ-ZDUSSCGKSA-N	283.412	2.657	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccsc2)C1	200682	OZXIEYSSLNEUEL-GFCCVEGCSA-N	253.367	2.523	0	50	CFAA	
C[C@@H]1CCN(CCc2cccs2)[C@H]([C@@H](C)O)C1	170087658	YNBWQYZNPYOSMS-BZPMIXESSA-N	253.411	2.772	0	50	CFAA	
O=C(Nc1snc2ccccc12)C1CCOCC1	408524501	MWAOFEUTDRAIQE-UHFFFAOYSA-N	262.334	2.661	0	50	CFAA	
CC[C@H](NC(=O)N1CCO[C@](C)(CC)C1)c1ccncc1	170604316	AOCSAQNPFHFSMB-GOEBONIOSA-N	291.395	2.743	0	50	CFAA	
c1ccn2ncc(NC3CCN(c4nccs4)CC3)c2c1	585118226	HLGAPXCZILCGRR-UHFFFAOYSA-N	299.403	2.872	0	50	CFAA	
O=C(Nc1ccccc1F)[C@@H]1CCCN(CC(F)F)C1	585135681	WMPIVVASEZRXHL-SNVBAGLBSA-N	286.297	2.741	0	50	CFAA	
CC[C@@](C)(O)CNC(=O)c1c[nH]cc1-c1ccc(C)s1	189986366	YYWOGTHNYPKANR-OAHLLOKOSA-N	292.404	2.942	0	50	CFAA	
Cc1cc(CO)oc1C(=O)N[C@H](C)c1c(F)cccc1F	1615001064	KTROAUAQSXPDLH-SECBINFHSA-N	295.285	2.850	0	50	CFAA	
C[C@H](c1cnn(C)c1)c1nc([C@@]2(C)C=CCCC2)no1	1615587075	BBBIDCJSYMQNBY-ABAIWWIYSA-N	272.352	2.953	0	50	CFAA	
CCc1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1	442403	LOJRHZKWIGIKBC-ZIAGYGMSSA-N	273.332	2.855	0	50	CFAA	
CC1(C)CNC(=O)c2nc([C@@H]3C[C@@H]4C=C[C@@H]3C43CC3)[nH]c2C1	209830016	USFNKYCJEIAMIM-TUAOUCFPSA-N	297.402	2.792	0	50	CFAA	
CC[C@@H]1c2ccsc2CCN1CCCC(=O)O	116354683	OVKGKOFIKBVENR-LLVKDONJSA-N	253.367	2.922	0	50	CFAA	
COC1(CNC(=O)c2ccco2)CCC(C)CC1	331059625	SNYAEJVOBYJITD-UHFFFAOYSA-N	251.326	2.605	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2cccc(C)n2)c1CC	1529181163	QDHQQXRCJBJQRT-UHFFFAOYSA-N	272.352	2.501	0	50	CFAA	
CC(C)(C)c1ccc(OC(=O)CCC(=O)O)cc1	618825	AWBLCPVVBWNRLM-UHFFFAOYSA-N	250.294	2.754	0	50	CFAA	
Cc1ccnc(SCC(=O)Nc2ccccc2C)n1	419462	DYNGHYQWTNONRI-UHFFFAOYSA-N	273.361	2.824	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)c(C)c1	396878	JKJDVUBOKIYPAH-BETUJISGSA-N	262.353	2.945	0	50	CFAA	
Cc1cc(OC[C@H](O)CNC(C)C)ccc1C(C)C	4950843	BNVPASVLZMPAIV-CQSZACIVSA-N	265.397	2.856	0	50	CFAA	
Fc1ccc(N[C@H]2CN3CCC2CC3)cc1Cl	5092886	AZGGOYGOOAEGFN-ZDUSSCGKSA-N	254.736	2.985	0	50	CFAA	
O=C(CSc1ccccn1)NCc1ccc(F)cc1	12587706	YFTXYSVORDKGEK-UHFFFAOYSA-N	276.336	2.629	0	50	CFAA	
C[C@@]12CC3CC([C@@H](O)CN4CCOCC4)(C1)C[C@](C)(C3)C2	13119563	YPJDTIFSLVJTDN-NNCLKIPCSA-N	293.451	2.676	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)N(C)Cc1ccccc1	16578991	VFLSXINCKCWSEU-UHFFFAOYSA-N	289.400	2.957	0	50	CFAA	
CCN1CCC(c2nc(Cc3ccc(F)cc3)no2)CC1	19146657	DSYGFOMAXZDJOS-UHFFFAOYSA-N	289.354	2.999	0	50	CFAA	
CC1(C)CC(OC(=O)c2ccncc2)CC(C)(C)N1O	466160	GLGSGNBIQQKLDT-UHFFFAOYSA-N	278.352	2.649	0	50	CFAA	
CCN(C(=O)Cn1c(=O)oc2ccccc21)c1ccccc1	4840990	VHRMSDMWDIYUOM-UHFFFAOYSA-N	296.326	2.648	0	50	CFAA	
Cc1cnnc(N2CCC(OCc3ccccn3)CC2)c1C	1857677925	FKBXBVLIGVJSDJ-UHFFFAOYSA-N	298.390	2.674	0	50	CFAA	
CC(C)(O)CCn1ccnc1-c1ccc(-n2ccnc2)cc1	1857678491	HWCUTHNIOLWRMZ-UHFFFAOYSA-N	296.374	2.897	0	50	CFAA	
CCOc1ccc(-c2cn(CC[C@@H]3CCCO3)nn2)cc1	641097897	RWNRDMWBLAYTTK-AWEZNQCLSA-N	287.363	2.913	0	50	CFAA	
c1ccc(-c2n[nH]c(CN[C@H]3CCC34CCOCC4)n2)cc1	800488140	ORUNXPISOYUMAS-AWEZNQCLSA-N	298.390	2.521	0	50	CFAA	
Cc1ncc2c(n1)[C@@]1(CCCN(Cc3ccncc3)C1)CC2	1704329875	DAGDJHLVCIJVQW-SFHVURJKSA-N	294.402	2.660	0	50	CFAA	
Cn1cc(C(=O)N[C@H](c2ccccc2)C(C)(C)C)nc1O	822655175	XOFHCUGQZGRPJQ-CYBMUJFWSA-N	287.363	2.643	0	50	CFAA	
COc1ccc(-c2ccnc(N[C@@H](CCO)C3CC3)n2)cc1	827669202	YTLSLBMQJYKLBN-INIZCTEOSA-N	299.374	2.725	0	50	CFAA	
Cc1cc(NC(=O)N[C@@H]2C[C@H]2C)cnc1C(F)F	934586559	BYQQGGOFYVEXFW-HZGVNTEJSA-N	255.268	2.858	0	50	CFAA	
CC(C)C1=NO[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)C1	1875300424	CBOSXRQXQSAHSU-QMTHXVAHSA-N	278.327	2.804	0	50	CFAA	
CC[C@@H](Cc1nc(-c2nc(=N)cc[nH]2)no1)C(C)(C)C	896312321	OEODCNNCMNENQL-VIFPVBQESA-N	275.356	2.554	0	50	CFAA	
C[C@@H](C(=O)NCC1(O)CCCCCC1)c1ccccc1	183066734	XLDBAFKDLOLHSQ-CQSZACIVSA-N	275.392	2.992	0	50	CFAA	
O=Cc1cc(OC(F)(F)F)cc(Br)c1O	575691608	OUQVAJUSSYORJU-UHFFFAOYSA-N	285.015	2.866	0	50	CFAA	
COc1ccc(-n2nc(C)nc2C[C@H]2CC[C@@H]2OC)cc1	2325849704	YJRGPMIOTLTNOH-DOMZBBRYSA-N	287.363	2.552	0	50	CFAA	
CC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H]1C[C@H]2C=C[C@H]1CC2	1471425036	JPAKDFBEEDAABW-BYNSBNAKSA-N	294.439	2.683	0	50	CFAA	
CCN(CC)c1nc(C)nc2sc(C(=O)O)c(C)c12	109776	FWLYEVCCFYMGBN-UHFFFAOYSA-N	279.365	2.853	0	50	CFAA	
FC(F)(F)c1cc(-c2ccccc2)nc2ncnn12	121033	NRCLELLRAKOLNL-UHFFFAOYSA-N	264.210	2.810	0	50	CFAA	
N[C@H](c1ccccc1)P(=O)(O)[C@@H](N)c1ccccc1	186739	GDRKYOFXBSKACL-OKILXGFUSA-N	276.276	2.572	0	50	CFAA	
FC(F)(F)c1cc(-c2cccs2)c2nncn2n1	227738	QLFDSPMFZPOZFZ-UHFFFAOYSA-N	270.239	2.872	0	50	CFAA	
COc1ccccc1NC(=S)N1CCCCC1	473217	OUYACUVWDXPKET-UHFFFAOYSA-N	250.367	2.878	0	50	CFAA	
CC(C)(C)OC(=O)N(CC(=O)O)Cc1ccccc1	2389737	JTJQIUJKAQDRJR-UHFFFAOYSA-N	265.309	2.508	0	50	CFAA	
CC(=O)c1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1	2852797	GIXALBXCDCEVAX-UHFFFAOYSA-N	286.335	2.884	0	50	CFAA	
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1	4583133	VRBFGTYCCJRGFM-UHFFFAOYSA-N	275.135	2.858	0	50	CFAA	
Cc1ccccc1C1=N/C(=C\c2ccco2)C(=O)O1	4696551	LLIVMFUPOMGCFA-LCYFTJDESA-N	253.257	2.933	0	50	CFAA	
CC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1	4865874	ZFHYNEFFZFREEF-UHFFFAOYSA-N	253.261	2.848	0	50	CFAA	
CCc1ccccc1NC(=O)CSc1ncccn1	6731198	KFAAUKDNZBINRP-UHFFFAOYSA-N	273.361	2.770	0	50	CFAA	
COCC(=O)Nc1ccc(Br)c(Cl)c1	8205887	ASQDTADWGBOSGY-UHFFFAOYSA-N	278.533	2.687	0	50	CFAA	
CC(C)COc1ccc(Br)cc1C(N)=O	8722940	FNMDFUJKRFOYIO-UHFFFAOYSA-N	272.142	2.583	0	50	CFAA	
Cc1nc2c(s1)[C@H](N(C)C(=O)C1CCOCC1)CCC2	110526052	SNFKZJPZVONJBI-CYBMUJFWSA-N	294.420	2.714	0	50	CFAA	
Cc1ccc(-c2nnc(N(C)[C@@H]3CCSC3)n2C)s1	225688113	XRRYRJBYTOUWDS-SNVBAGLBSA-N	294.449	2.794	0	50	CFAA	
Cc1cc(NC(=O)[C@H](C)Oc2ccc(F)cc2)no1	9216990	PBMLBLFYDKLNQV-VIFPVBQESA-N	264.256	2.528	0	50	CFAA	
COc1ccncc1CN[C@H]1CCc2cccnc2CC1	421854005	JYZQVMZVWBPNSM-HNNXBMFYSA-N	283.375	2.522	0	50	CFAA	
CCC(CC)n1nc(C)cc1NC(=O)c1cnc[nH]1	55060966	FOFFIFSNWOLBKR-UHFFFAOYSA-N	261.329	2.528	0	50	CFAA	
Cc1nc(-c2ccc3c4c(ccc3c2)O[C@@H](CN)C4)c[nH]1	67948107	IBZWXEUAGCKXDN-CYBMUJFWSA-N	279.343	2.801	0	50	CFAA	
CCc1c(C(=O)NC[C@H]2CCCO2)[nH]c2ccccc12	67921023	MPFATEBKHVANQS-LLVKDONJSA-N	272.348	2.639	0	50	CFAA	
NC1(C(=O)Nc2ccc3scnc3c2)CCCC1	178033027	FAAPEKCQTGHSRS-UHFFFAOYSA-N	261.350	2.506	0	50	CFAA	
CCCC[C@H]1C=CCN1Cc1c(CO)cnc(C)c1O	67821173	BGGJJNMSIZAAPX-AWEZNQCLSA-N	276.380	2.519	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1	33604333	BPQCFDZLKXULHY-UHFFFAOYSA-N	279.336	2.613	0	50	CFAA	
Cc1cccc(CCNCc2cnc3cccc(C)n23)n1	355220970	NMRIJOHRYMFWBT-UHFFFAOYSA-N	280.375	2.678	0	50	CFAA	
CC(C)(C)c1ccc(OCn2ccc(C(=O)O)n2)cc1	32359	WLCWGNROJZACTQ-UHFFFAOYSA-N	274.320	2.915	0	50	CFAA	
Cc1cccc(N(C)Cc2cnc(N(C)C)n2C)c1C	328595010	INHVNTONONRBCQ-UHFFFAOYSA-N	272.396	2.739	0	50	CFAA	
O=C(O)CCc1ccc(-c2nccnc2N2CCCC2)cc1	216550370	BJFHKIQRWZNOIF-UHFFFAOYSA-N	297.358	2.761	0	50	CFAA	
O=C(O)CCCN1CCC[C@@H](C(=O)c2ccc(F)cc2)C1	151154166	ZMWHSSONWJLNDK-CYBMUJFWSA-N	293.338	2.585	0	50	CFAA	
CCc1cc(N[C@@H](c2nccn2C)C2CC2)n2nccc2n1	72474300	GHIKZKNBHATIMC-OAHLLOKOSA-N	296.378	2.588	0	50	CFAA	
FC(F)c1ccnc(N2CCOC[C@@H](C3CCC3)C2)n1	488735970	OUYSOZKDSCREKZ-NSHDSACASA-N	283.322	2.667	0	50	CFAA	
Cc1cc(NCCNc2ccncc2C)n2nc(C)cc2n1	72410361	VYBMLGJYNLVHII-UHFFFAOYSA-N	296.378	2.574	0	50	CFAA	
C[C@@H](CN(C)Cc1cccc(C(=O)O)c1)CN1CCCC1	219308365	PGXRQANREHUEJZ-AWEZNQCLSA-N	290.407	2.549	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)nc2ccccc12	156200922	QDJLOBMFQUIMSM-ZIAGYGMSSA-N	297.402	2.743	0	50	CFAA	
Cc1ncsc1CCNC(=O)c1nccc2ccccc12	215104536	WLBSZUXNYVJEFX-UHFFFAOYSA-N	297.383	2.972	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2ncc[nH]2)CC1	44831803	UTUVUXYKFFKIKP-UHFFFAOYSA-N	251.330	2.524	0	50	CFAA	
CCOc1cccc([C@@H](C)NC(=O)c2cnn3c2CCC3)c1	294590647	CEENJFMEOILIRA-GFCCVEGCSA-N	299.374	2.719	0	50	CFAA	
c1ccc2c(c1)C[C@@H](Cc1nccnc1N1CCCC1)CO2	91793008	XUCJRLCWNAZRFQ-AWEZNQCLSA-N	295.386	2.871	0	50	CFAA	
CC(C)n1ccnc1[C@H]1CCCN(C(=O)c2cccnc2)C1	95388419	GLHSOXIZBXLMOW-HNNXBMFYSA-N	298.390	2.879	0	50	CFAA	
CNC(=O)c1cccc(C[C@@H]2COc3ccccc3C2)c1	91829817	MYFDKXHKHBQRPN-AWEZNQCLSA-N	281.355	2.840	0	50	CFAA	
CCOC(=O)[C@@H](NCC1(O)CCCCC1)c1ccccc1	96026477	HEXDPOVDHDDYBU-HNNXBMFYSA-N	291.391	2.576	0	50	CFAA	
CCc1ccccc1NC(=O)CCN1CCCO[C@H](C)C1	244873081	WJSSIBUAPSPOFQ-CQSZACIVSA-N	290.407	2.688	0	50	CFAA	
Cc1cncc(CNC(=O)[C@@H]2[C@@H]3Cc4ccccc4[C@H]32)c1	626292458	RGOHSCVMAGTGCW-BRWVUGGUSA-N	278.355	2.592	0	50	CFAA	
OCc1ccc(F)c(Br)c1Br	263623434	HKRRJMIDHSGKGF-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
CN(Cc1ccsc1)Cc1ccccc1OCC(=O)O	534577752	GTQBOQDKYJQEKU-UHFFFAOYSA-N	291.372	2.844	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)NC1CSCCSC1	584900270	OFRAQEABVZONGA-MRVPVSSYSA-N	271.455	2.526	0	50	CFAA	
COCC[C@H](C)NCC1CCN(C2CCCC2)CC1	584900880	LCOOUECSFYESGV-AWEZNQCLSA-N	268.445	2.656	0	50	CFAA	
c1cc2c(c(-n3ncnc3[C@@H]3CCCCN3)c1)CCC2	820414995	UDAHEXAABHPYQL-AWEZNQCLSA-N	268.364	2.571	0	50	CFAA	
CC(C)c1noc(CN(C)C(=O)c2ccncc2Cl)n1	584899857	JITZLCHBOCOHHA-UHFFFAOYSA-N	294.742	2.514	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)C[C@@H]1C=CCC1	584899707	BVYCPTGPCZSFHO-CQSZACIVSA-N	275.396	2.774	0	50	CFAA	
CCC[C@@H](C)NCc1nncn1CCc1ccccc1	670448452	TWEZBNPLNCBCDK-CQSZACIVSA-N	272.396	2.799	0	50	CFAA	
CC(C)=CCN1CCC(CNC(=O)c2ccoc2)CC1	952961855	CVVIJAWQJZTKTQ-UHFFFAOYSA-N	276.380	2.688	0	50	CFAA	
CC[C@@H]1C=CCN1Cc1cc2ccccc2n(C)c1=O	952988750	OVPAUSZRRQBGQG-OAHLLOKOSA-N	268.360	2.689	0	50	CFAA	
C[C@H](Nc1nnc(C(F)F)o1)c1cccc(O)c1	278792864	XKXDGAYGTPSUII-LURJTMIESA-N	255.224	2.886	0	50	CFAA	
C[C@@H]1CCCc2ccccc2[C@H]1NC(=O)c1cnsn1	170596178	UWNNMKVTSSBWIK-YGRLFVJLSA-N	287.388	2.982	0	50	CFAA	
CS[C@H]1CCCCN(c2cc(N3CCCC3)ncn2)C1	277688543	FRBUWXLPXFHYQT-ZDUSSCGKSA-N	292.452	2.799	0	50	CFAA	
CC[C@]1(C)CN(C(=O)N[C@@H](C)c2ncc(C)s2)CCO1	170604094	YDBAMGZNJWOHGJ-SMDDNHRTSA-N	297.424	2.723	0	50	CFAA	
C/C(=C\c1ccccc1Cl)C(=O)N1CCC[C@H]1CO	187322145	DUKKAYNIYVFAOK-STRFDMGBSA-N	279.767	2.727	0	50	CFAA	
O=C(C1CCN(Cc2ccccc2)CC1)N1CC=CCC1	679325323	VGSTYZVTIFXABG-UHFFFAOYSA-N	284.403	2.687	0	50	CFAA	
Cc1nn(C)c(C)c1CNc1ncccc1OC(F)F	189272453	VVXPUPOMPOKTRZ-UHFFFAOYSA-N	282.294	2.645	0	50	CFAA	
Cc1ccc(-c2noc(CCOCC(F)F)n2)cc1	191291213	KPHCFJAHJGWYFY-UHFFFAOYSA-N	268.263	2.869	0	50	CFAA	
O=C(N=c1cc(C2CCCCCC2)[nH][nH]1)[C@@H]1CC1(F)F	648961285	HURPOJXTKRXVIH-JTQLQIEISA-N	283.322	2.863	0	50	CFAA	
Cc1onc(C2CC2)c1C(=O)N1CCO[C@@H](C2CCC2)C1	569811810	QODKUMMFDCKQOY-CYBMUJFWSA-N	290.363	2.502	0	50	CFAA	
Cn1c(C[C@H](O)c2ccccc2)nc2ccccc21	305383	VYCNWFCONPRFTQ-HNNXBMFYSA-N	252.317	2.849	0	50	CFAA	
Cc1c(F)cccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O	620549	AVXROKPROSLEOP-WDEREUQCSA-N	277.295	2.740	0	50	CFAA	
O=C(CNc1ccc(F)cc1)N(Cc1ccncc1)C1CC1	1506404345	ZWIJWDJNHDXGSV-UHFFFAOYSA-N	299.349	2.824	0	50	CFAA	
Cc1cccc(Cl)c1CN1C[C@H]2C[C@H](O)C[C@H]2C1	1857687785	DYQAQWLKZIHUGR-ITGUQSILSA-N	265.784	2.851	0	50	CFAA	
CC[C@@H](Sc1ccccn1)C(=O)Nc1nnc(C)s1	381018	WXKZJYVOKAOENQ-SECBINFHSA-N	294.405	2.751	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1	445007	ZIXDVXSPQRTGOE-UHFFFAOYSA-N	269.300	2.654	0	50	CFAA	
O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1	6700488	RAUYTJLQISREEJ-UHFFFAOYSA-N	255.252	2.954	0	50	CFAA	
CC(C)(C)CN[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1	12191795	WNZFJDAKURZHSD-CQSZACIVSA-N	278.371	2.562	0	50	CFAA	
Cc1oc(-c2ccc(F)cc2)nc1CN1CCC[C@@H](O)C1	12590144	FMOJTMPMAZTHLQ-CQSZACIVSA-N	290.338	2.746	0	50	CFAA	
C[C@H]1CN(C(=O)/C=C/c2ccccc2Cl)C[C@@H](C)O1	13124929	YZYVMHPZNSHYRX-GRPTYIHUSA-N	279.767	2.989	0	50	CFAA	
O=C1c2ccccc2N(Cc2ccccc2F)C2=NCCN12	13731844	KEQXQIGCVPIDAM-UHFFFAOYSA-N	295.317	2.658	0	50	CFAA	
O=C(COc1ccccc1F)Nc1ccc2c(c1)OCO2	2871222	JUGXYHZIMKJTGU-UHFFFAOYSA-N	289.262	2.572	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)Nc2nc(C)cs2)[C@H](C(=O)O)C1	6698491	RILOIBWITMBKQV-GHMZBOCLSA-N	294.376	2.837	0	50	CFAA	
O=C(NCc1nc2ncccc2o1)c1cccc(Cl)c1	1857678464	GSJRFGASBRWTQO-UHFFFAOYSA-N	287.706	2.806	0	50	CFAA	
CCOC(=O)C(=O)CC(=O)c1cccc2ccccc12	100717846	ZZXPDQIRXRJXEI-UHFFFAOYSA-N	270.284	2.545	0	50	CFAA	in-vitro
CN(C(=O)N[C@H]1CC[C@H](O)CC1)[C@H]1CCc2ccccc21	332060024	QCIKVUGBAYZHAD-DZKIICNBSA-N	288.391	2.619	0	50	CFAA	
Cc1nccn1C[C@H]1CCCN1C(=O)CC1CC(F)(F)C1	450051396	WIUWFGRLXMIJSS-CYBMUJFWSA-N	297.349	2.618	0	50	CFAA	
O=C(c1scnc1C1CC1)N1CC[C@@]2(CCCOC2)C1	342663765	BLHQYFAMTZXJIV-HNNXBMFYSA-N	292.404	2.663	0	50	CFAA	
O=C(CCN1C[C@H]2CCC[C@@H](C2)C1)Nc1cccnc1	352728088	WBXZCJKIEASFNF-KBPBESRZSA-N	273.380	2.532	0	50	CFAA	
CCC1(CC)CCCN(C(=O)CC2OCCCO2)CC1	253392687	QRJVHPXDRAHUHL-UHFFFAOYSA-N	283.412	2.958	0	50	CFAA	
CC(C)(C)c1ccc2oc(SCC(N)=O)nc2c1	34925158	MOUCFWRHGHHKAO-UHFFFAOYSA-N	264.350	2.703	0	50	CFAA	in-vitro
O=C(c1nc[nH]c2nccc1-2)N1CC=CC12CCCCC2	827900828	WONVQBQCJIEHTP-UHFFFAOYSA-N	282.347	2.624	0	50	CFAA	
OCc1cc(NC[C@@H]2CCCN(c3ccccc3)C2)ccn1	858520542	CTCRBKGEJDQQHX-HNNXBMFYSA-N	297.402	2.902	0	50	CFAA	
C[C@H]1CCC[C@H](NC(=O)Nc2cnn(C)c2Cl)C1	874434936	HTZRRQDWOPZELF-IUCAKERBSA-N	270.764	2.774	0	50	CFAA	
Oc1nc2cccc(-c3cnn(-c4ccccn4)c3)c2[nH]1	1875324402	XEHKMYHMAIZDSC-UHFFFAOYSA-N	277.287	2.516	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1cc(F)cc(Cl)c1	263145576	HCHJHPMRGRBCMB-RKDXNWHRSA-N	299.729	2.804	0	50	CFAA	
COc1ccc(C2=N[C@@H](C=C(Cl)Cl)C(=O)O2)cc1	1857800375	SJENEHDAEMWZJH-VIFPVBQESA-N	286.114	2.686	0	50	CFAA	
CC(C)(C)c1ccc(CN2C[C@@H](F)C[C@H]2CC(=O)O)cn1	2325790264	ARTQNIKMBREUJU-STQMWFEESA-N	294.370	2.766	0	50	CFAA	
CC(C)(C(=O)N1CCCc2occc2C1)c1cnsc1	2325791779	VZIHOEJXNPRMEN-UHFFFAOYSA-N	290.388	2.989	0	50	CFAA	
C[C@H]1CC[C@H]2CN=C(NCC3(C4CC4)CCC3)N2C1	2325863420	JDPSEXPLTBMCBG-JSGCOSHPSA-N	261.413	2.626	0	50	CFAA	
O=C(O)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	87961	TWESYTWUFWEEIU-GFCCVEGCSA-N	297.310	2.916	0	50	CFAA	
CC(=O)Nc1cccc(OCC(=O)N(C)c2ccccc2)c1	613789	SFKKRHTXVHYUNP-UHFFFAOYSA-N	298.342	2.687	0	50	CFAA	
COC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3	617497	JRBSGYDGFLJYPN-UHFFFAOYSA-N	274.272	2.817	0	50	CFAA	biogenic
COc1cc(N)c(-c2nc3ccccc3[nH]2)cc1OC	2873069	VJVQSUCPCPHNOG-UHFFFAOYSA-N	269.304	2.829	0	50	CFAA	
N=c1sc2ccccc2n1CC(=O)OCc1ccccc1	3880561	YQFQWTCQOKPUOQ-UHFFFAOYSA-N	298.367	2.926	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@]3(CCN=N3)C2=O)cc1Cl	4423148	LNXMHOJNMIPMGN-CYBMUJFWSA-N	277.711	2.506	0	50	CFAA	
Cc1cccnc1NC(=O)C(Cl)(Cl)Cl	8656634	PKCAOUSTJIIGEB-UHFFFAOYSA-N	253.516	2.699	0	50	CFAA	
CC[C@H](CO)N(CCc1ccccc1)Cc1ccccn1	55071651	DIRBIDHGGXCCAH-GOSISDBHSA-N	284.403	2.897	0	50	CFAA	
Cc1cnccc1N1CCCN(C(=O)c2occc2C)CC1	67696038	XRKYIWZHHHBCJE-UHFFFAOYSA-N	299.374	2.644	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C)C=C(C)C[C@H]2C1=O	101840468	LSBATRZOYAFSTE-ZOWXZIJZSA-N	285.343	2.787	0	50	CFAA	
CSC[C@@H](C)NCCCc1nc2ccc(F)cc2[nH]1	67909047	DIXQPSYLPCASQT-SNVBAGLBSA-N	281.400	2.976	0	50	CFAA	
Cc1ccccc1[C@@H](NS(C)(=O)=O)c1ccccc1	22511407	NDJCSLUJWRARRX-HNNXBMFYSA-N	275.373	2.634	0	50	CFAA	
O=C(Cc1cccc(F)c1)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21	127169300	FVZCKRIEDMIMKB-RYQLBKOJSA-N	281.330	2.823	0	50	CFAA	
CCc1nsc(N2CC[C@@H]3[C@H](CCCN3C3CC3)C2)n1	253431346	ZRXBKFJISWOBID-DGCLKSJQSA-N	292.452	2.554	0	50	CFAA	
CC(C)n1c([C@H]2OCC[C@H]2C)nn(C2CCCC2)c1=O	328643555	RKJBVYPMAOABKJ-YPMHNXCESA-N	279.384	2.838	0	50	CFAA	
CSCc1cc(C(=O)N2CCCC[C@@H]2CN)ccc1F	131013676	VDRZQZXNUAXKBV-CYBMUJFWSA-N	296.411	2.642	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)Nc2ccc(Cl)c(C(=O)O)c2)O1	157891512	IHBYEUZDCXRRKU-WRWORJQWSA-N	283.711	2.544	0	50	CFAA	
CC1CCN(C2CCC(N[C@@H]3CCCNCC3)CC2)CC1	334865370	TXRANHSIEKGOBJ-WWDZGPRUSA-N	293.499	2.761	0	50	CFAA	
Cn1ccc2c(-c3cccc(-n4cnnc4)c3)ccnc21	72143863	OSCIZSNZEAXOFW-UHFFFAOYSA-N	275.315	2.821	0	50	CFAA	
C[C@@H](C(=O)N(C)CC1(CO)CCCC1)c1ccc(O)cc1	220539861	AYPQCOWRBXKOJA-CYBMUJFWSA-N	291.391	2.507	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@H](N)C2)sc2ccccc12	299742401	HRINAXHIOSMQKC-NSHDSACASA-N	274.389	2.773	0	50	CFAA	
COc1ccc2ncc(N)c(Br)c2c1	147118384	GXLKMKBWTSNOHZ-UHFFFAOYSA-N	253.099	2.588	0	50	CFAA	
CC1(CNC(=O)c2ccc(-c3ccccc3O)cc2)COC1	426740629	VKJKRBAWIIOCCT-UHFFFAOYSA-N	297.354	2.826	0	50	CFAA	
CC(C)Oc1cccc(F)c1-c1nc2c([nH]1)CCNC2	95358300	QDUJPHZEIWYKJH-UHFFFAOYSA-N	275.327	2.649	0	50	CFAA	
Cc1cc(C)nc(CN(C)c2ncnc(C)c2C)c1	95378549	GVNXBSKCIKAHRC-UHFFFAOYSA-N	256.353	2.742	0	50	CFAA	
CCCCO[C@@H](C)C(=O)N(C)c1ncc(F)cc1F	239672675	BUQQWPIYWJGZGI-VIFPVBQESA-N	272.295	2.528	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2CC(c3cccnc3)C2)on1	91380809	JHUDXNSTIYZYCQ-UHFFFAOYSA-N	285.347	2.508	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1cnc(N)c(C)c1)C2	95529461	UWBITAKDKXYSJN-ZDUSSCGKSA-N	284.359	2.775	0	50	CFAA	
COc1cc(CN2CC[C@@](O)(C3CC3)[C@H](C)C2)ccc1F	91636959	CBAGQXYCKPIGAN-PXAZEXFGSA-N	293.382	2.817	0	50	CFAA	
Fc1ccc(/C=C/CN2C[C@@H]3CC[C@H]2CNC3)cc1	97805721	RUXHYIMYNVBEOM-CDDNYBJESA-N	260.356	2.523	0	50	CFAA	
Cc1noc(-c2cccnc2N2CCC[C@](C)(F)C2)n1	294916600	JLFSAFPQVSEIFD-AWEZNQCLSA-N	276.315	2.768	0	50	CFAA	
CCCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H]1C	261361495	AUMQUVNLMMEFEG-BBRMVZONSA-N	261.365	2.949	0	50	CFAA	
CCCn1ccnc1CNC(=O)[C@H]1CCc2ccccc21	534637035	MMPFCTJCLWDMAL-HNNXBMFYSA-N	283.375	2.639	0	50	CFAA	
CC[C@H](NC(=O)c1csc(C(C)C)c1)c1ncnn1C	534676930	UCGDCOILOSSYNS-NSHDSACASA-N	292.408	2.881	0	50	CFAA	
C[C@@H](Oc1ccc(-c2ccnn2C)cc1Cl)C(=O)O	534576683	RNSYFBVWUYYXDN-MRVPVSSYSA-N	280.711	2.592	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1CCc2ccc(F)cc2[C@@H]1C	299802494	XFVWSRKFBFUYSA-NSHDSACASA-N	287.338	2.627	0	50	CFAA	
CC[C@H](C)NC(=O)CCn1c(C)nc2ccccc21	163491529	CBNQKDSWCLZZGO-NSHDSACASA-N	259.353	2.650	0	50	CFAA	
CCN1CCC(N[C@H](Cn2cccn2)c2ccccc2)CC1	670454881	RYTOABJOVNZBKS-GOSISDBHSA-N	298.434	2.698	0	50	CFAA	
C=CC(=O)Nc1cc(C(F)(F)F)ccc1N(C)C	1336677440	ZGVFGDYIGGSKKH-UHFFFAOYSA-N	258.243	2.896	0	50	CFAA	
FC(F)c1cc(Nc2cnn(-c3ccccn3)c2)ncn1	1472704431	YXUJWOKLOJGTAI-UHFFFAOYSA-N	288.261	2.739	0	50	CFAA	
CCn1ncc2c(C(=O)OC)c(Br)ccc21	408525324	WNOGNMNBJFKJHH-UHFFFAOYSA-N	283.125	2.605	0	50	CFAA	
Cc1nc(Cn2cc(-c3cccs3)nn2)oc1C	585091484	GTXNFQIMSUQZLQ-UHFFFAOYSA-N	260.322	2.660	0	50	CFAA	
Cc1nccnc1[C@@H](C)NCc1cccc2c1OCCCO2	188248679	BPAGIDDRSXVPKA-CYBMUJFWSA-N	299.374	2.797	0	50	CFAA	
c1ccc(CCc2noc([C@H]3CCn4ccnc4C3)n2)cc1	193202601	UBLMMJOTRANTAE-AWEZNQCLSA-N	294.358	2.781	0	50	CFAA	
O=C(O)[C@H](c1ccsc1)N1CCC(c2ccon2)CC1	659801938	NAPJHJKTXMZJFH-ZDUSSCGKSA-N	292.360	2.741	0	50	CFAA	
O=C(O)c1nccnc1NC[C@@H]1CC12CCCCC2	1506423322	VVIGSGQECNKBKO-JTQLQIEISA-N	261.325	2.557	0	50	CFAA	
CC(C)(C)NC(=O)c1ccccc1Br	125115	TVNDQPPEFATMSD-UHFFFAOYSA-N	256.143	2.977	0	50	CFAA	in-vitro
COC(=O)c1[nH]c2ccccc2c1Br	170128	FSLMMQAVWOFUOM-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
O=C(c1ccns1)N1CC[C@H]1c1cccs1	1857688125	UXXRTHMZLAAIEG-QMMMGPOBSA-N	250.348	2.792	0	50	CFAA	
C=CC(=O)NCC1(c2ccc(F)cc2Cl)CC1	863971016	BEUDCJDJSIBMBY-UHFFFAOYSA-N	253.704	2.813	0	50	CFAA	
CCOc1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	5152261	OBUPOENEJLARDK-RYUDHWBXSA-N	278.352	2.726	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@H](O)COCc2ccccc2F)C1	5524263	SPIIONDFFFARTK-FMKPAKJESA-N	295.398	2.681	0	50	CFAA	
CCC1(CC)CN(C(=O)c2n[nH]c3c2C[C@@H](C)O[C@H]3C)C1	1857527203	FATAFFNXDJXSRB-MNOVXSKESA-N	291.395	2.694	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)o1	1857685405	VKNIECSRNXJNRI-CQSZACIVSA-N	287.290	2.675	0	50	CFAA	
Cc1cccc(C(=O)O)c1NC(=O)c1ccccc1	406293	GYKZBCNSSIZPFO-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	
CCCCNS(=O)(=O)c1cccc(Br)c1	4369244	FOIGOOIJVWAXCR-UHFFFAOYSA-N	292.198	2.528	0	50	CFAA	in-vitro
CO[C@@]1(C)CCCN(C(=O)c2onc3c2CCCC3)CC1	614272638	NPPOPWHQOHNREX-INIZCTEOSA-N	292.379	2.585	0	50	CFAA	
CN1CCC[C@H](N(C)C(=O)c2ccc3ccccc3c2O)C1	123392453	BUOIXNHTVJDKIA-AWEZNQCLSA-N	298.386	2.712	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)O)cc1	239159693	MPZZRRNQEALMEH-RWHKXBQASA-N	297.354	2.702	0	50	CFAA	
CCN(C(=O)N1CCC([C@@H]2NCC2(C)C)CC1)C(C)C	905355726	GWPDIHVGEORWOE-AWEZNQCLSA-N	281.444	2.547	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)n[nH]1	874639564	IWLTTYPWTYJOQL-MRVPVSSYSA-N	298.268	2.623	0	50	CFAA	
CC[C@H](C)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2	952880336	JYUZMEBJMMKSJB-JTQLQIEISA-N	280.372	2.542	0	50	CFAA	
Cn1cc(C[N@]2C[C@@H]2COc2cccc3c2CCCC3)cn1	1875378529	FNNYYAKXJZJXNE-IIBYNOLFSA-N	297.402	2.562	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](C3CC3)C[C@@H]2C2CC2)cc(O)n1	885222882	MYHIWZPAQPMEHF-HUUCEWRRSA-N	286.375	2.746	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)O)CN(c2cccc(C(F)(F)F)n2)C1	263183307	KLLQXUCSLFHRJF-DTWKUNHWSA-N	288.269	2.647	0	50	CFAA	
CC[C@H]1CC[C@H](C(=O)N2CCC[C@@H](O)CC2)CC1	386042622	DZOURSKADCGYIC-MGPQQGTHSA-N	253.386	2.576	0	50	CFAA	
CCc1cccc(-c2nc(-c3cccnc3O)no2)c1O	2325762713	AGCIZXVMTANZQQ-UHFFFAOYSA-N	283.287	2.772	0	50	CFAA	
O=C1C[C@@H]2CC[C@@H](NCc3cccc4occc34)[C@@H]2O1	2325809773	KJLVPNKAAKWTOQ-OWRWGESLSA-N	271.316	2.617	0	50	CFAA	
Cc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)n1	181128	SFKIFWZKCIJVDW-UHFFFAOYSA-N	291.351	2.963	0	50	CFAA	
Cc1cccnc1NC(=O)[C@@H]1CC(=O)OC12CCCCC2	1405721	RGNCTDVUGNIUTK-LBPRGKRZSA-N	288.347	2.595	0	50	CFAA	
CCNC[C@H](O)c1cccc(OC(=O)c2ccccc2C)c1	2944420	WDASUJRHAMQBAQ-KRWDZBQOSA-N	299.370	2.857	0	50	CFAA	
COc1cccc(C(=O)O[C@@H]2C[C@@H](C)N(C)C[C@H]2C)c1	3901927	GZVRRJMREYBBIV-LALPHHSUSA-N	277.364	2.581	0	50	CFAA	
CC(C)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1	4843246	YUBWNWXUJAJTBB-UHFFFAOYSA-N	288.269	2.573	0	50	CFAA	
Cc1ccc(CC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	4985934	QIIBGZCQFQBXKP-UHFFFAOYSA-N	288.435	2.963	0	50	CFAA	
COc1cccc(NC(=S)N2CCCCC2)c1	6424604	LCYBFYULQKNLTB-UHFFFAOYSA-N	250.367	2.878	0	50	CFAA	
Cc1ccccc1Cn1nnc(-c2ccccc2)n1	6746324	FFIJCOMAHIFOJD-UHFFFAOYSA-N	250.305	2.697	0	50	CFAA	
Cc1[nH]c2ccc(OCc3nnc(C)n3C)cc2c1C	225451872	WWOQKLXVEMZLIZ-UHFFFAOYSA-N	270.336	2.801	0	50	CFAA	
CS[C@H](C)c1nc(Cn2cnc3ccccc32)no1	225552293	MIENDDOWKLXCQC-SECBINFHSA-N	274.349	2.892	0	50	CFAA	
Cc1cc(N2CCC[C@H]3CCCC[C@H]32)n2ncnc2n1	230025175	IPLRKERTTCPJHF-CHWSQXEVSA-N	271.368	2.592	0	50	CFAA	
O[C@@H]1CCN(C[C@@H]2CCC3(CCCC3)O2)C12CCCC2	336503041	REOWJTMSEPVRKQ-LSDHHAIUSA-N	279.424	2.858	0	50	CFAA	
O=C(O)CN1CC[C@@H](Oc2ccc(Cl)c(Cl)c2)C1	238161357	CMGUNVGJJVAMDA-SECBINFHSA-N	290.146	2.531	0	50	CFAA	
CCc1nnc2ccc(NC3CCCCCC3)nn12	32093310	AVSURQCVFXNHTM-UHFFFAOYSA-N	259.357	2.821	0	50	CFAA	
Cc1cnc(C)c(N2CCC([C@H](C)N3CCCC3)CC2)n1	77353912	GRJXMPIPDRIYAY-HNNXBMFYSA-N	288.439	2.794	0	50	CFAA	
C[C@@H](c1ccco1)N(C)C(=O)Cc1ccccc1C(=O)O	262264050	XBEYIFWIKOXYQY-NSHDSACASA-N	287.315	2.740	0	50	CFAA	
C[C@H](O)c1cccc(-c2ccnc3c2ccn3C)n1	72165118	DNGXGLYHWNFBRA-JTQLQIEISA-N	253.305	2.689	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)CC/C=C/c2ccccc2)C1	237775287	VHDBGDMXBRYARG-MPNRVQBSSA-N	287.359	2.803	0	50	CFAA	
C[C@@]12CC=CC[C@]1(C)N(S(=O)(=O)c1ccccc1)C2	45069666	NNWXPGBOXJOHCV-GJZGRUSLSA-N	277.389	2.806	0	50	CFAA	
CNC(=O)N1CCC[C@@]1(C)Cc1ccc(F)cc1	334776676	JNUGHNGMJPJPLV-AWEZNQCLSA-N	250.317	2.562	0	50	CFAA	
Cc1cc(C(=O)NCCC2=CCCCC2)nc(C)n1	82301857	BEUQRKYGEGCDSP-UHFFFAOYSA-N	259.353	2.714	0	50	CFAA	
CCn1cc([C@@H](C)NC(=O)c2cc[nH]c2C2CCC2)cn1	456738391	SDFDKUQLYHIZSB-LLVKDONJSA-N	286.379	2.990	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)[C@@H](C)n1cccn1	426720021	SYDJIOZYINQZFM-CYBMUJFWSA-N	294.358	2.617	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	239287366	CQXGBBRVCJSNSI-DDHJSBNISA-N	267.328	2.615	0	50	CFAA	
CN(C)C(=O)c1ccc(C[C@H]2COc3ccccc3C2)nc1	91769993	QJOKQTMZZCDQCI-ZDUSSCGKSA-N	296.370	2.577	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@@](CC3CC3)(C(=O)O)C2)n1	91269638	GMEZLUGMFIRTIJ-INIZCTEOSA-N	289.379	2.565	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)NC[C@H]1CCCO1	246119849	LGKURTKHMCOGPX-RQJABVFESA-N	266.385	2.528	0	50	CFAA	
Cc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2C)cc1	252508030	XATHWOBLCUOGHR-UHFFFAOYSA-N	298.390	2.947	0	50	CFAA	
Cc1cc(CN[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)on1	184557519	TZLKWKBHQHXVSS-QWHCGFSZSA-N	295.383	2.518	0	50	CFAA	
Cc1ccn2cc(C(=O)NCCc3sccc3C)nc2c1	358493119	QHRPINMJQPFWEQ-UHFFFAOYSA-N	299.399	2.985	0	50	CFAA	
Cc1cccc(C2(NC(=O)c3cncs3)CC2)c1	534656958	HVLHOODXZZLMEL-UHFFFAOYSA-N	258.346	2.871	0	50	CFAA	
Cc1ccc2nc(CNC(=O)C3CC=CC3)[nH]c2c1C	534639365	YGWMNQJJWNSCLL-UHFFFAOYSA-N	269.348	2.762	0	50	CFAA	
Oc1cc(OC(F)F)cc(F)c1Br	263623441	HMWDMERYOWXHHS-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
CC(C)[C@H](NC(=O)c1ccc(Cl)cn1)c1nccn1C	299768641	LOAALWPURMJNJB-LBPRGKRZSA-N	292.770	2.596	0	50	CFAA	
Cc1ocnc1C(=O)Nc1cccc(CN2CCCC2)c1	828215533	ZCQZDSLBJVZCTQ-UHFFFAOYSA-N	285.347	2.831	0	50	CFAA	
CCCCC[C@H](C)CC(=O)N1CC[C@@H]2NC(=O)CC[C@H]2C1	855680091	JQFLGWXOSLFXIL-KKUMJFAQSA-N	294.439	2.720	0	50	CFAA	
CC(C)c1ccc(CNCCN2CCC[C@H](CO)C2)cc1	952976953	YTCPPJURIXWOFE-KRWDZBQOSA-N	290.451	2.604	0	50	CFAA	
CCCCc1ncc(CN(C)C[C@]2(C)CCN(C)C2)[nH]1	952981728	JXPNRIBMVTYTAA-MRXNPFEDSA-N	278.444	2.526	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CC=C[C@@H]2CC)cc1	952990731	WNWFSEWDGTXXQT-ZDUSSCGKSA-N	265.378	2.588	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccsc1	71928329	KJDSSQJGGBISDU-GFCCVEGCSA-N	253.367	2.666	0	50	CFAA	
O=C(Nc1ccccc1Cl)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	170594175	DJGGUKSRCGUATP-WTTBSCSTSA-N	291.734	2.801	0	50	CFAA	
C[C@@H]1C[C@@H](CNC(=O)NCCCc2ccccc2)CCO1	271268068	BYNJYDVKMBZYEI-ZBFHGGJFSA-N	290.407	2.734	0	50	CFAA	
Cc1n[nH]c(C)c1CCC(=O)Nc1ccc(O)c(Cl)c1	170072418	HTICALYIQLFXLF-UHFFFAOYSA-N	293.754	2.957	0	50	CFAA	
CCc1cc(C(=O)Nc2nncn2C2CC2)sc1C	671868799	XQMCQMZJMBOBMF-UHFFFAOYSA-N	276.365	2.798	0	50	CFAA	
Clc1ccccc1CN(Cc1nn[nH]n1)C1CCCC1	737583986	PDLSVORODMFXER-UHFFFAOYSA-N	291.786	2.798	0	50	CFAA	
CCC[C@@]1(COC)CCCN1C(=O)c1cc(C(C)=O)c[nH]1	192726347	DGLSYHAXVOBWKJ-INIZCTEOSA-N	292.379	2.639	0	50	CFAA	
O=C(O)[C@H](c1cccnc1)N1CC[C@H](Cc2ccccc2)C1	568059930	LYUVNIUUZIIGSE-WBVHZDCISA-N	296.370	2.772	0	50	CFAA	
c1cnc2cc(CSC3=NCCS3)ccc2n1	1613245603	GMHUQXJYXQCJFY-UHFFFAOYSA-N	261.375	2.966	0	50	CFAA	
CC[C@@H]1CN(CCSC(C)C)CCN1C(C)C	1506398489	CIEFWJMHJROHPG-CQSZACIVSA-N	258.475	2.933	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)c1snnc1C	1529151503	DGBIMLKJYCVBHQ-UHFFFAOYSA-N	279.369	2.656	0	50	CFAA	
CCc1nc(C)cc(N2CC[C@@H](OCCC(C)C)C2)n1	342577157	QIIBETGRQOJWFH-CQSZACIVSA-N	277.412	2.989	0	50	CFAA	
Cc1cc(OC[C@@H](O)CNC2CCCC2)ccc1Cl	5068233	BXKRGPDLUHCJMW-ZDUSSCGKSA-N	283.799	2.920	0	50	CFAA	
COc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@]4(C)C3)cc2c1	1772814997	XISFYJIBRRTDRL-BDJLRTHQSA-N	270.332	2.659	0	50	CFAA	
c1ccc(C(c2ccccc2)N2CCNCC2)cc1	19230112	NWVNXDKZIQLBNM-UHFFFAOYSA-N	252.361	2.681	0	50	CFAA	in-vitro
COc1cc(Br)cc(/C=C/C(=O)O)c1OC	2546578	VBAUQRGFMKLKAV-ONEGZZNKSA-N	287.109	2.564	0	50	CFAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@H]2C1	239425936	VMRJYDQIIJKTJM-MIMYLULJSA-N	293.750	2.971	0	50	CFAA	
COc1nccc(C(=O)N(Cc2cccs2)C(C)C)n1	930621091	IVIRQKHFLIZZKN-UHFFFAOYSA-N	291.376	2.598	0	50	CFAA	
O=C(NCC1CC1)[C@@H]1C[C@H]1c1ccnc2ccccc12	1875290472	JVZQDOSUTJEHAG-LSDHHAIUSA-N	266.344	2.865	0	50	CFAA	
CC(C)(C(=O)N1CC(Nc2ccccc2)C1)c1cccnc1	1875283837	DQJRLTJHTQXYHX-UHFFFAOYSA-N	295.386	2.682	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@H]2C[C@H]21	1875296878	SPRGRGLVSBIBLZ-OIBJUYFYSA-N	269.707	2.890	0	50	CFAA	
CC(C)n1nc(C2CCC2)nc1-c1cnn2ccncc12	1875340464	CLIMLWITBLXWAG-UHFFFAOYSA-N	282.351	2.836	0	50	CFAA	
COc1cc2ccncc2cc1OC[C@@H]1C[N@@]1C1CCC1	1875380609	UARDPZQBTQBGEH-KXBFYZLASA-N	284.359	2.859	0	50	CFAA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)CC2=CCCCC2)C1	888077420	AGFQPCLPQZRAQO-ZIAGYGMSSA-N	289.379	2.589	0	50	CFAA	
Cc1ccc2c(C(=O)NC(C)(C)c3cnn(C)c3)c[nH]c2c1	1775991286	JHIDJYSDJADLSF-UHFFFAOYSA-N	296.374	2.875	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	251081645	HDCWAIPALFHOGV-QJPTWQEYSA-N	293.329	2.871	0	50	CFAA	
O=C(O)CNc1ccccc1SC(F)(F)F	332903	NIOPHUUHFBOUBU-UHFFFAOYSA-N	251.229	2.795	0	50	CFAA	
CCc1[nH][nH]c(=NC(=O)Nc2cc(Cl)ncc2C)c1C	2325782055	SKRYAXORAZQJKE-UHFFFAOYSA-N	293.758	2.703	0	50	CFAA	
O=C(O)[C@H](C(=O)OCc1ccccc1)c1ccccc1	105223	QSBAHMROFICXDC-CQSZACIVSA-N	270.284	2.598	0	50	CFAA	
Cc1cnc(NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)s1	109298	IIENKKXWWBLWRR-XPTSAGLGSA-N	296.392	2.917	0	50	CFAA	
CC(C)N1Cc2ccccc2-n2cccc2[C@@H]1C(=O)O	154363	QPMOGDACEZZUSZ-OAHLLOKOSA-N	270.332	2.827	0	50	CFAA	
Cc1nc(=O)c(-c2ccccc2)c(C)n1C[C@@H]1CCCO1	202050	PGLZSWWDARWWHG-HNNXBMFYSA-N	284.359	2.706	0	50	CFAA	
Cc1cc(NC(=O)COc2ccccc2Cl)no1	303717	RHFANSLGZBGTKY-UHFFFAOYSA-N	266.684	2.654	0	50	CFAA	
COC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	466376	WWLXHUWMCABPTL-UHFFFAOYSA-N	289.162	2.882	0	50	CFAA	
CC(C)(C)OC(=O)Cn1cc(C=O)c2ccccc21	500337	PYDAMJBHZPOYTH-UHFFFAOYSA-N	259.305	2.796	0	50	CFAA	
CCOC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3	998297	HWZVQFXXFQLZHD-UHFFFAOYSA-N	274.272	2.817	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](c2ccccc2)C1	2382437	KEWYECRQALNJJM-STQMWFEESA-N	291.347	2.722	0	50	CFAA	
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cc(F)ccc1F	100620967	NBBSMNFWTJSSCN-VLIVSTDHSA-N	295.285	2.650	0	50	CFAA	
Cc1cnc(N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)nc1C	343281550	PAVMLYUUCJUPGH-GJZGRUSLSA-N	287.338	2.545	0	50	CFAA	
CC(=O)NC1CCC(Nc2ccccc2F)CC1	133856612	JOPWZOVFWLDEGM-UHFFFAOYSA-N	250.317	2.685	0	50	CFAA	
COCc1csc(NC(=O)c2cc(C)ccc2F)n1	115241511	HIAZRAZWHIGVEW-UHFFFAOYSA-N	280.324	2.989	0	50	CFAA	
Cc1cc(C(=O)N2CCCC[C@H]2CN)ccc1Cl	135221393	PRNCSMPDMJCPTE-LBPRGKRZSA-N	266.772	2.602	0	50	CFAA	
CCOC(=O)CN(C)[C@@H]1CCO[C@H](c2ccc(F)cc2)C1	253392224	NMEQGSJOIDVXSA-CABCVRRESA-N	295.354	2.541	0	50	CFAA	
C[C@@H](CCc1ccco1)NC(=O)c1cn2ccsc2n1	65507139	WIBWFDQKCIBBTM-JTQLQIEISA-N	289.360	2.740	0	50	CFAA	
COc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1	187040	WDTCELJFGVBDHU-UHFFFAOYSA-N	272.300	2.943	0	50	CFAA	biogenic
C[C@H](NC(=O)NC[C@@H]1CCC[C@H]1O)c1cccc(Cl)c1	252669339	HFOARJZHHDPIQC-VHRBIJSZSA-N	296.798	2.861	0	50	CFAA	
CNC(=O)c1ccc(-c2ccnc3c2ccn3C)cc1	77437015	QFQZWXZECHXYJL-UHFFFAOYSA-N	265.316	2.600	0	50	CFAA	
CCn1cc([C@H]2OCCC[C@@H]2NCc2ccc(C)o2)cn1	328654786	XUYQSJIBXQUZEE-JKSUJKDBSA-N	289.379	2.814	0	50	CFAA	
CC1(C)CN(C(=O)[C@](C)(N)C2CC2)C[C@@H]1c1ccccc1	253425564	QXUIZLZCKJTVEV-CRAIPNDOSA-N	286.419	2.766	0	50	CFAA	
CCCC[C@H](CO)N[C@H](C)CCc1ccc(O)cc1	32500581	BMCLEVFXTDDKFY-UKRRQHHQSA-N	265.397	2.854	0	50	CFAA	
CCn1cc(CN(C)Cc2cc(CN(C)C)cs2)cn1	215358670	ZURCRHBNWZKLTE-UHFFFAOYSA-N	292.452	2.658	0	50	CFAA	
O=C(c1ccnnc1)N1CCC[C@@H](c2ccccc2)CC1	155226130	RLYUTQKUEGLYDD-OAHLLOKOSA-N	281.359	2.887	0	50	CFAA	
O=C(C[C@H](O)c1ccccc1)N1Cc2ccccc2CO1	366154371	MHKVQVOKXZNCCL-INIZCTEOSA-N	283.327	2.584	0	50	CFAA	
Cc1cccc2ncn([C@@H](C)Cc3ccccn3)c(=O)c12	32507845	PEZVFOUQODJPSQ-ZDUSSCGKSA-N	279.343	2.904	0	50	CFAA	
Cc1c(C(=O)N2CC3(CC3)C2)cnc2ccccc12	335400133	NNSJHCWBBCCLDR-UHFFFAOYSA-N	252.317	2.779	0	50	CFAA	
C[C@@H](OC(=O)c1ccc(N)cc1)C(=O)c1ccccc1	40451227	ZCEZRWHJATUUOH-LLVKDONJSA-N	269.300	2.697	0	50	CFAA	
COc1ccc2cc(C(=O)N3CC=C(C)CC3)n(C)c2c1	426383320	PXIPHDSJGXHVTJ-UHFFFAOYSA-N	284.359	2.979	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1cccc2nccnc12)C(F)(F)F	97797194	QXAJIEDPXLHNMH-GFCCVEGCSA-N	297.280	2.947	0	50	CFAA	
CCCCn1nc(C2CC2)nc1CN(C)Cc1ccncc1	96162829	GKKIDEJMOPFXAT-UHFFFAOYSA-N	299.422	2.983	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N3CCC[C@H]3CO)c(C)c2c1	91452157	HTRMCHYIZNMFPA-ZDUSSCGKSA-N	286.375	2.690	0	50	CFAA	
CCOC(=O)[C@@]1(N2CCCCC2)CCCC[C@@H]1C	96026489	NWZRDHYUYXTYJP-DZGCQCFKSA-N	253.386	2.984	0	50	CFAA	
CN(CCc1nc2ccccc2[nH]1)Cc1nccs1	244794673	QRIIFQDFFAMLPG-UHFFFAOYSA-N	272.377	2.694	0	50	CFAA	
c1ccc2c3c([nH]c2c1)CN(C[C@H]1CCOC1)CC3	244795115	QZUCOZFGMGLIPB-GFCCVEGCSA-N	256.349	2.563	0	50	CFAA	
CCn1cc(C2CCN([C@H](C)c3cnccn3)CC2)cn1	184495212	ILZPRYJXYDOMJN-CYBMUJFWSA-N	285.395	2.634	0	50	CFAA	
C[C@H](CN(C)C)NCC1(c2ccc(Cl)cc2)CC1	534650033	UDAMGUPVRQSMFI-GFCCVEGCSA-N	266.816	2.911	0	50	CFAA	
CCCO[C@@H](C)C(=O)NCc1nc2cc(C)c(C)cc2[nH]1	299784987	QYGYRBHNNOSTGQ-LBPRGKRZSA-N	289.379	2.611	0	50	CFAA	
C[C@H](NC(=O)c1n[nH]c2c1CCCC2)C1=CCCCC1	820723355	GAGRIWDCHDTWAV-NSHDSACASA-N	273.380	2.907	0	50	CFAA	
CC(=O)[C@H]1COc2ccc(Br)cc2C1	675063296	BEYHIUHATNZSKG-SECBINFHSA-N	255.111	2.589	0	50	CFAA	
CSCc1nc(C(C)C)nn1-c1cccc(C(=O)O)c1	670447520	HRBHYNYJVBOXDV-UHFFFAOYSA-N	291.376	2.952	0	50	CFAA	
C[C@H](O)[C@H]1CCN(C(=O)C[C@@H](C)c2ccc(F)cc2)C1	221764582	CTFBIRFBJKCYBR-DYEKYZERSA-N	279.355	2.549	0	50	CFAA	
CCn1nc(NC(=O)[C@@H]2CCCO[C@@H]2C)cc1C1CC1	276926047	RNHBTFVPVPAGJY-ZYHUDNBSSA-N	277.368	2.534	0	50	CFAA	
CC[C@@H](C)Oc1cc(C)ccc1CN1C(=O)N[C@H](C)C1=O	170592704	ADOGETQZNOMBFE-VXGBXAGGSA-N	290.363	2.613	0	50	CFAA	
CCOC(=O)c1cc(-c2c(F)cccc2F)nn1C	168548825	KXRZTOGSWMMGRV-UHFFFAOYSA-N	266.247	2.542	0	50	CFAA	
CN(Cc1cn[nH]c1)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)s1	683850583	IJERGQRHQWSRNU-NXEZZACHSA-N	295.795	2.887	0	50	CFAA	
C=CC(=O)N1CCC[C@@H]1Cn1c(C)nc2ccccc21	685940782	VFAANAUUBAFMNM-CYBMUJFWSA-N	269.348	2.522	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(OCCc2ccccc2)CC1	191410723	KPBHZGFBUVPQOE-INIZCTEOSA-N	291.391	2.573	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCC[C@@H](C(=O)O)CC2)cs1	1875287712	WRTGALXQVRMISF-PWSUYJOCSA-N	281.377	2.820	0	50	CFAA	
Cc1nc(CN2c3ccccc3C[C@@]2(C)CO)cs1	1615551862	PSWOMXMKOSABCM-HNNXBMFYSA-N	274.389	2.765	0	50	CFAA	
Cc1cc(C)n2ncc(C(=O)N3CCC4(CCC4)CC3)c2n1	1647188008	IDXWGFOLJOXJJO-UHFFFAOYSA-N	298.390	2.752	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)CN1CCCC1	6742119	VYRWLWNDAPWTJL-UHFFFAOYSA-N	252.745	2.683	0	50	CFAA	
Cc1cc(-c2nccn2-c2cccc3c2CCO3)on1	1772811391	SXQHRZUZEAHNTO-UHFFFAOYSA-N	267.288	2.771	0	50	CFAA	
CN(Cc1cccc2cnccc12)C[C@H]1CCC(=O)N(C)C1	1775977618	IFZJREUUBPFBKZ-CQSZACIVSA-N	297.402	2.535	0	50	CFAA	
CCNC(=S)Nc1ccc(Cc2ccncc2)cc1	13520074	AZLIUVSDRHDMOW-UHFFFAOYSA-N	271.389	2.979	0	50	CFAA	
C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)O	3902500	ULRQUCQIGHCXBR-VIFPVBQESA-N	288.299	2.524	0	50	CFAA	in-vitro
CCc1ccc2c(c1)C(C)(C)[C@@]1(C)NC(=O)CCN21	11731168	YJVDRANOTAHGDB-INIZCTEOSA-N	258.365	2.583	0	50	CFAA	
COC(=O)c1cccc(COc2ccc(C=O)cc2)c1	12359794	TUVRKWCXTIAMID-UHFFFAOYSA-N	270.284	2.865	0	50	CFAA	in-vitro
Cc1cccc(OCCN(C)C(=O)Nc2cccnc2)c1	138059623	BBMIIMMCNVZWMH-UHFFFAOYSA-N	285.347	2.933	0	50	CFAA	
OC[C@]1(Cc2ccccc2)CCCN1Cc1cccnc1	253428613	KAVGQLVWJMSYEY-GOSISDBHSA-N	282.387	2.651	0	50	CFAA	
O=C(Cc1ccc2cccnc2c1)N1CCCCC1	873720898	WQOZOMRBILYIKH-UHFFFAOYSA-N	254.333	2.790	0	50	CFAA	
O=C(c1cccc2ccnn12)N(C1CCCC1)C1CC1	1875290719	ZYJVPQMDRSAMEJ-UHFFFAOYSA-N	269.348	2.882	0	50	CFAA	
C=CC(=O)N[C@H]1CCc2ccc(Br)cc21	1875380244	JJMMYIGVKFSWQD-NSHDSACASA-N	266.138	2.739	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12)C1(OCc2ccccc2)CC1	1875392214	MLZNNTBKBSCUFH-UHDSXZAQSA-N	297.398	2.897	0	50	CFAA	
c1ccc(C2CC2)c(CNC[C@H]2CC[C@@H](c3nc[nH]n3)O2)c1	1775961804	AZUBYDURTLUOOA-ZBFHGGJFSA-N	298.390	2.692	0	50	CFAA	
C=CC(=O)Nc1cccc(CN=S2(=O)CCCC2)c1	1776004682	OAUBFJADNXHABA-UHFFFAOYSA-N	278.377	2.573	0	50	CFAA	
Cc1ccc(-n2cc(CO[C@H]3CCCCO3)nn2)cc1F	899746622	JYKLCSLDVRKYMN-HNNXBMFYSA-N	291.326	2.758	0	50	CFAA	
COc1cccc(C)c1NC(=O)NCC(F)(F)F	253420552	GYTBFZZSBIANNW-UHFFFAOYSA-N	262.231	2.687	0	50	CFAA	
O=C(NC1(C(=O)O)CCCCC1)c1cccc(F)c1Cl	156988734	XFDISQVMSXSANS-UHFFFAOYSA-N	299.729	2.996	0	50	CFAA	
CCC(CC)(CNC(=O)c1cc(F)cc(F)c1)C(=O)O	164987265	CTBZRYUYJSJQIM-UHFFFAOYSA-N	285.290	2.586	0	50	CFAA	
Cc1nc(CNC(=O)c2ccc(O)cc2F)c(C)s1	165372833	RHOYGJOMGIXMCI-UHFFFAOYSA-N	280.324	2.535	0	50	CFAA	
COc1cc(C(=O)N2CCCCCC2)cc(OC)c1OC	37584	QMJXMZSJIGAVQX-UHFFFAOYSA-N	293.363	2.729	0	50	CFAA	
COC(=O)c1ccc(C(=O)c2c(O)ccc(F)c2F)cc1	1857777703	NQGJXRPQTSCETJ-UHFFFAOYSA-N	292.237	2.688	0	50	CFAA	
C[C@@H](C(=O)N1CCCC[C@H]1C1CCOCC1)n1cccc1	2325810141	AIMPRPGIDKBASQ-HOCLYGCPSA-N	290.407	2.857	0	50	CFAA	
COc1ccccc1C(=O)O[C@H](C)c1snnc1C	908702480	JYMNYWAWEMHPTO-SECBINFHSA-N	278.333	2.773	0	50	CFAA	
COc1cccc(OC)c1OC(=O)c1ccccc1	392952	SVMPWMYCQQADHO-UHFFFAOYSA-N	258.273	2.923	0	50	CFAA	
O=C(COc1ccccc1)NCCc1cccc(F)c1	405537	RASBBBNURILBFU-UHFFFAOYSA-N	273.307	2.563	0	50	CFAA	
COc1ccc(NC(=O)[C@H](OC(C)=O)c2ccccc2)cc1	406490	NBZHIZDPRGHBOR-MRXNPFEDSA-N	299.326	2.938	0	50	CFAA	
CCOC(=O)c1ccc(NC(=S)N[C@H](C)CC)cc1	450502	SOVOMFDZRQKOLY-SNVBAGLBSA-N	280.393	2.948	0	50	CFAA	
CCOC(=O)[C@@H](O)c1ccc(-c2ccccc2)cc1	457254	BHVZVDKGZPBNNX-HNNXBMFYSA-N	256.301	2.950	0	50	CFAA	
Cc1nc2cc(NC(=O)N3CCCC3)ccc2n1C	469652	GLEOFLAUVRZWCC-UHFFFAOYSA-N	258.325	2.509	0	50	CFAA	
COc1nccn2c(-c3cccc(-c4cc[nH]n4)c3)cnc12	2356141192	XLZHFCJSXYVQHT-UHFFFAOYSA-N	291.314	2.795	0	50	CFAA	
O=C(C[C@@H]1COc2ccccc2O1)NCc1ccccc1	2862325	RUEANJVNPSZPEH-CQSZACIVSA-N	283.327	2.533	0	50	CFAA	
O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1	2942765	KZHLRBJKICMOLB-UHFFFAOYSA-N	281.355	2.755	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1	4241567	KEWYECRQALNJJM-QWHCGFSZSA-N	291.347	2.722	0	50	CFAA	
CC(C)Oc1ccc(Cc2n[nH]c(=S)n2C)cc1	6493112	GTLMCZOKNMURPD-UHFFFAOYSA-N	263.366	2.856	0	50	CFAA	
CCCCn1nnnc1NCc1ccccc1Cl	6698145	ZKSDZHPWCRNKSU-UHFFFAOYSA-N	265.748	2.739	0	50	CFAA	
CCCc1nnc2sc(-c3cccc(OC)c3)nn12	6746902	ZXLBNZLJZTWXRS-UHFFFAOYSA-N	274.349	2.814	0	50	CFAA	
CCc1nnc(NC(=O)c2nccc3ccccc23)s1	225520830	UKYAHJLGTVQOKS-UHFFFAOYSA-N	284.344	2.901	0	50	CFAA	
Cc1ccc(SCCCN2CCN(C)CC2)cc1	20639222	WAHQSXWJXAJGSP-UHFFFAOYSA-N	264.438	2.725	0	50	CFAA	
CCC(C)(C)NC(=O)CCc1ccc2c(c1)OCO2	67604879	MALQXYXAIYWQSC-UHFFFAOYSA-N	263.337	2.653	0	50	CFAA	
Cc1cc(C)nc(NC(=O)N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c1	248885608	SAWYZHGXTQDSEM-MRVWCRGKSA-N	289.379	2.633	0	50	CFAA	
CC(=O)N1CCCN(CCOCC(C)C)c2ccccc21	252482628	DLJAPQUNKNCPFT-UHFFFAOYSA-N	290.407	2.922	0	50	CFAA	
CNc1ccccc1-c1nc(CC2CCN(C)CC2)no1	67855823	GLBJRPQCCMUMNB-UHFFFAOYSA-N	286.379	2.663	0	50	CFAA	
Cc1ncc(CN2CCN([C@H]3C=CCCC3)CC2)s1	171746005	IIMITTOMKZAQRO-AWEZNQCLSA-N	277.437	2.678	0	50	CFAA	
Cc1cccc(C[C@H](C)n2cnc3ccccc3c2=O)n1	32581012	FQYJZBMHGHCDBH-ZDUSSCGKSA-N	279.343	2.904	0	50	CFAA	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1Cl	36638883	QXBHBIKBJMCKNE-UHFFFAOYSA-N	261.774	2.583	0	50	CFAA	
Nc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cn1	77031952	CLMXXYUYYGVPMB-UHFFFAOYSA-N	281.359	2.957	0	50	CFAA	
CCCc1cc(NC[C@H](C)n2cc(C)cn2)n2nccc2n1	72129366	MMVVJECNPSLKRI-ZDUSSCGKSA-N	298.394	2.860	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCCCc2ccco2)cs1	215399272	HUOLPWXSEDQRDU-UHFFFAOYSA-N	291.372	2.835	0	50	CFAA	
CC(C)N[C@@H](c1nc(C(C)C)no1)C1CCOCC1	328617712	DAJSJNUGWREPNF-GFCCVEGCSA-N	267.373	2.659	0	50	CFAA	
NC[C@H](C(=O)N1CC[C@@H](c2ccccc2)C1)c1ccccc1	237807563	XVILOTCXHSFCHG-MSOLQXFVSA-N	294.398	2.745	0	50	CFAA	
CC[C@@](OC(C)=O)(c1ccccc1)[C@@H]1CCN(C)C1	71772243	JGSQNSNIRULOTK-HZPDHXFCSA-N	261.365	2.807	0	50	CFAA	
O=C(Nc1ccc(N2CCCCC2)cn1)[C@H]1CCCCO1	127682684	MNYCWNPGUFVORK-CQSZACIVSA-N	289.379	2.580	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N(C)C2CCNCC2)cc1Cl	237094948	QJJSDZYMNLGETJ-AATRIKPKSA-N	292.810	2.872	0	50	CFAA	
C[C@@H](NCc1cncn1C)c1nc(C2CCCCC2)no1	237365615	PSOXJCXCPXUNRX-LLVKDONJSA-N	289.383	2.702	0	50	CFAA	
CCc1ccc(CN2CCOC3(CCOCC3)C2)cc1	178594427	NPTYETINDBWZEU-UHFFFAOYSA-N	275.392	2.630	0	50	CFAA	
CCN(CCCN1CCCC1)C(=O)c1cc(C(C)C)no1	239722333	CCDVTDFQPUHCPC-UHFFFAOYSA-N	293.411	2.746	0	50	CFAA	
O=C1c2ccccc2OC[C@@H]1CNCCc1ccccc1	96026792	AXYNWRXSIUOJMQ-HNNXBMFYSA-N	281.355	2.710	0	50	CFAA	
CNc1cc(C)nc(C[C@H]2COc3cc(OC)ccc3C2)n1	91586010	GLPXHAYUMJYHML-LBPRGKRZSA-N	299.374	2.629	0	50	CFAA	
c1cncc(OCCCNc2nnc(C3CCC3)o2)c1	95380614	JNKNCSBIYNELTE-UHFFFAOYSA-N	274.324	2.613	0	50	CFAA	
CN(Cc1ccc(-c2cc[nH]n2)o1)Cc1[nH]nc2c1CCC2	97759286	UKTSAYAETHGHCG-UHFFFAOYSA-N	297.362	2.514	0	50	CFAA	
O=C(c1cccc(O)c1)N1CC[C@H](Nc2ccccc2)C1	182324508	AQNNYEQBNDTINQ-HNNXBMFYSA-N	282.343	2.719	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)Nc1ccc(-c2nncn2C)cc1	299763519	OCHWKUHHSYLDDG-CQSZACIVSA-N	297.362	2.664	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](C(=O)O)CC1	1554770488	NSKDBCZQSCYLAP-ZJUUUORDSA-N	257.330	2.545	0	50	CFAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2ccn[nH]2)C1	245387309	WFGSCKDEJAKKDW-FQUUOJAGSA-N	273.380	2.552	0	50	CFAA	
Cc1nc([C@@H]2CC[C@H](N)C2)n(Cc2cccc(Cl)c2)n1	1565526797	FKNFSUFSOXMZSQ-OCCSQVGLSA-N	290.798	2.883	0	50	CFAA	
Cc1noc(C)c1[C@H](C)CNC(=O)c1ccn(C(C)C)n1	269819804	IHNHYFNCRHPEMP-SNVBAGLBSA-N	290.367	2.602	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccncc1[Si](C)(C)C	169794044	IGQMORPEMZTJIZ-UHFFFAOYSA-N	250.418	2.611	0	50	CFAA	in-vitro
C[C@H]1CCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)[C@H](C)C1	170598227	LJMLEWREIYWYPL-NWDGAFQWSA-N	284.363	2.732	0	50	CFAA	
O=C(Nc1cccnc1)N1CC[C@@]2(C1)OCc1ccccc12	185926210	VVSBIKAWGKUZOJ-KRWDZBQOSA-N	295.342	2.745	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N[C@@H]1CCCC12OCCO2	583651611	PNWRQMZOGPRAQT-CYBMUJFWSA-N	290.363	2.721	0	50	CFAA	
O=C1OCCN1CCCN[C@H]1CCC[C@@H](C(F)(F)F)C1	189313477	AXDNOQXRSXXTSF-MNOVXSKESA-N	294.317	2.539	0	50	CFAA	
Cc1ccc2cccc(C(=O)NCC3(N)CCCC3)c2n1	662651281	VXMFBCCYQCJOOF-UHFFFAOYSA-N	283.375	2.545	0	50	CFAA	
O=C(/C=C/c1ccco1)Nc1cccc(C(=O)O)c1	194174	MSWYLYARVWREFY-VOTSOKGWSA-N	257.245	2.630	0	50	CFAA	
Oc1ccc(-c2nccn2Cc2cccc(F)c2)cn1	1875249563	BETDZGZUECAVCQ-UHFFFAOYSA-N	269.279	2.838	0	50	CFAA	
CSC1=Nc2sc3c(c2C2=NC(=O)CN12)CCCC3	113897666	RBNHNZIMSFJZNE-UHFFFAOYSA-N	291.401	2.580	0	50	CFAA	
Cc1nc(C)c2c(=O)cc(-c3ccccc3)[nH]c2n1	5103559	WSWKTGGWKWOTTN-UHFFFAOYSA-N	251.289	2.602	0	50	CFAA	
Cn1cc(Cn2nnc3ccccc32)c2ccccc21	5331237	CRFPEWAHCOOXGS-UHFFFAOYSA-N	262.316	2.971	0	50	CFAA	
CCc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC	11614188	ZKXSRLNKFCPCAA-UHFFFAOYSA-N	297.420	2.822	0	50	CFAA	
CN[C@H](C(=O)N(C)Cc1ccsc1)c1cccs1	19595299	XOLAKSGAECDMCK-LBPRGKRZSA-N	280.418	2.729	0	50	CFAA	
Cc1ccc(-c2nccn2[C@@H]2CCN(C)C2=O)c(F)c1F	1857676772	XEOZWIBNYWNVEH-LLVKDONJSA-N	291.301	2.540	0	50	CFAA	
Cc1noc([C@@H](NCc2ccsc2)C2CCOCC2)n1	328616788	CAMXPPBEWQKEFK-ZDUSSCGKSA-N	293.392	2.697	0	50	CFAA	
Cc1c(C(=O)NC[C@@H]2CCCc3ccccc32)cnn1C	123606493	QEWGMXQEWHXFTA-AWEZNQCLSA-N	283.375	2.578	0	50	CFAA	
Cc1ccn(-c2ccc(C(=O)NC3(C)CCC3)cc2)n1	339078690	IEXJWZOBWOPNHL-UHFFFAOYSA-N	269.348	2.853	0	50	CFAA	
Cc1ocnc1C(=O)NCc1nc(C(C)(C)C)cs1	264186020	NJNIDPNTJHJRDR-UHFFFAOYSA-N	279.365	2.667	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)c1ccc2ccccc2n1	397003105	FWAZFOAYVHEBLK-WCQYABFASA-N	298.342	2.560	0	50	CFAA	
C[C@@H]1COC[C@@H]1NC[C@H](O)c1cc(Cl)cc(Cl)c1	925092804	JLRCMRHCVGKFJV-JCOFBHIZSA-N	290.190	2.651	0	50	CFAA	
O[C@@H]1Cc2ccccc2[C@@H]1N[C@@H]1CCOC2(CCCC2)C1	872031550	QPPQCUYDGINZAO-OIISXLGYSA-N	287.403	2.726	0	50	CFAA	
Cc1c(C(=O)NC(C)(C)CCCO)cnc2ccccc12	1875274617	NLDPUHSNEFSRSQ-UHFFFAOYSA-N	286.375	2.824	0	50	CFAA	
CC1(C)CC(F)(F)CC[C@@H]1NCC1(n2ccnn2)CC1	1875396636	PKZTWBCDUJQHKM-NSHDSACASA-N	284.354	2.571	0	50	CFAA	
c1cc(OC[C@@H]2C[N@@]2C2CCC2)cc(N2CCCC2)c1	1875379783	WUAPKRJUHXPKMP-LPHOPBHVSA-N	272.392	2.902	0	50	CFAA	
CCOc1ccc(-c2c[nH]c([C@H]3CCCNC3)n2)cc1	36876484	CVHJRVFWAWHPQH-ZDUSSCGKSA-N	271.364	2.942	0	50	CFAA	
COc1csc(C(=O)N2CCCC[C@@H]2CCC(=O)O)c1	161922506	WDKCLFXSEQSZKN-SNVBAGLBSA-N	297.376	2.616	0	50	CFAA	
CC(C)(C)N1CC[C@@H](Nc2cnc3ccccc3n2)C1	664174987	NFOUVOOUSMTZRF-GFCCVEGCSA-N	270.380	2.915	0	50	CFAA	
O[C@]12CCCC[C@H]1CN(Cc1cnccc1Cl)CC2	670452508	YNXRZCFSEONFFO-ZFWWWQNUSA-N	280.799	2.862	0	50	CFAA	
CO[C@@]1(C)CCCN(Cc2cn3cccc(C)c3n2)C1	684208507	ZNGMQHVIWNZKCZ-INIZCTEOSA-N	273.380	2.644	0	50	CFAA	
OC[C@H](C[C@H]1CCCO1)N[C@H]1CCCc2sccc21	886666659	XLNCOLOQBWUVMM-SCRDCRAPSA-N	281.421	2.645	0	50	CFAA	
COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl	50321	SIGQHBKVTTZWGQ-UHFFFAOYSA-N	276.119	2.885	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cc(Cl)ccc3F)C[C@@H]2C1	1775980715	IEODRHDLADSRFR-IWIIMEHWSA-N	269.747	2.682	0	50	CFAA	
O=C(CCn1cccc1)N1CCCC[C@H]1C1CCOCC1	2325810523	PHHGPIGKWSGBBA-INIZCTEOSA-N	290.407	2.686	0	50	CFAA	
CN(C)CCCN1C(=O)CS[C@@H]1c1ccc(Cl)cc1	196386	UHOAIESFARWLTF-CQSZACIVSA-N	298.839	2.866	0	50	CFAA	
CN(C)c1ccc(-c2ccnc(NC[C@@H]3CCCO3)n2)cc1	2356164548	XKUHCHBBHUNONL-HNNXBMFYSA-N	298.390	2.801	0	50	CFAA	
Cc1[nH]nc(Nc2ccc(CCO)cc2)c1Cl	2356168328	YYXYALPBOSSDEH-UHFFFAOYSA-N	251.717	2.650	0	50	CFAA	
O=c1[nH]c2ccccc2nc1NCc1ccccc1	4386760	JDUYTAACPJYAHK-UHFFFAOYSA-N	251.289	2.535	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N[C@H](C)[C@@H]1CCCO1	6725378	DPGGITDSHXMLNQ-YPMHNXCESA-N	278.352	2.693	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	7307866	ODEOSNIBTKXJJQ-MRVPVSSYSA-N	297.298	2.662	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1	100178889	RTFNDNSAJWWKBU-APYUEPQZSA-N	295.338	2.591	0	50	CFAA	
CCC(=O)c1ccc(OCC(=O)N(CC)CC2CC2)cc1	112179904	WYPUTZPIYBRCRO-UHFFFAOYSA-N	289.375	2.917	0	50	CFAA	
Cc1ccc(CN2CCN3CCC[C@H]3[C@H]2C)c(C)c1	23471806	RUNNMQWVTBLAMJ-WBVHZDCISA-N	258.409	2.972	0	50	CFAA	
Cc1cc(Br)cc(-c2nnc(N)s2)c1	133795811	VOQZBRJBFLZSKW-UHFFFAOYSA-N	270.155	2.858	0	50	CFAA	
FC(F)(F)CSc1n[nH]c(-c2ccccn2)n1	117115705	OPMRRBYTXQNXTF-UHFFFAOYSA-N	260.244	2.521	0	50	CFAA	
COc1cccc(-c2cn[nH]c2C2CCN(C(C)=O)CC2)c1	67850275	TYTPKXYCISWKTL-UHFFFAOYSA-N	299.374	2.811	0	50	CFAA	
CC[S@](=O)[C@@H]1CCC[C@@H](NCc2csc(C)n2)C1	229857435	BMZBEFCUGUJMTP-BVRBVLIYSA-N	286.466	2.621	0	50	CFAA	
O=C1c2cccc3c2[C@@H](CCC3)CN1[C@H]1CN2CCC1CC2	6363	CPZBLNMUGSZIPR-RDJZCZTQSA-N	296.414	2.657	0	50	CFAA	biogenic,in-vitro
Cc1nc2nc(N)nn2c(C)c1C/C=C/c1ccccc1	1390413	UANGGBODASIPBX-RMKNXTFCSA-N	279.347	2.579	0	50	CFAA	
CCOC(=O)Cn1nc(C(F)F)c(Cl)c1C1CC1	2534356	FKJFIQUNULIFOQ-UHFFFAOYSA-N	278.686	2.915	0	50	CFAA	
COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1	4487699	CUMVZJLZCUYFCZ-UHFFFAOYSA-N	274.364	2.881	0	50	CFAA	biogenic
CC[C@@H](c1ccncc1)n1ccnc1-c1[nH]cnc1C	72154661	KISDFJAMQVFGIJ-ZDUSSCGKSA-N	267.336	2.976	0	50	CFAA	
C[C@H](CCN[C@@H]1CCC[C@@H](C(F)(F)F)C1)[S@@](C)=O	232126957	MGQMONDQBXSRLZ-RRRJYUKSSA-N	285.375	2.854	0	50	CFAA	
CSc1ncc(CN(C)CCN(C)C2CCCC2)cn1	219206976	JLFFSTXLFWNWCQ-UHFFFAOYSA-N	294.468	2.505	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CC[C@]2(CCc3ccccc3O2)C1	336448427	NNXVRAOIXHYVKW-GOSISDBHSA-N	296.370	2.933	0	50	CFAA	
CC(C)n1nccc1C(=O)N(C)[C@H](C)c1cccnc1	153102987	RCZXORCZQWJGOS-GFCCVEGCSA-N	272.352	2.692	0	50	CFAA	
CCc1[nH]nc(NC(=O)c2cccn2C(C)C)c1C	154153536	UQMBKUQAQGKYNX-UHFFFAOYSA-N	260.341	2.915	0	50	CFAA	
CCONC(=O)N[C@H](c1cccc(F)c1F)C(F)(F)F	156046498	BRGAEUWJKDTOGX-SECBINFHSA-N	298.211	2.819	0	50	CFAA	
COC[C@@H]1CCN(C(=O)c2cc(F)ccc2Cl)C1	221345800	FQQDNVUYGIGTLF-SECBINFHSA-N	271.719	2.588	0	50	CFAA	
C[C@H](NCc1nnnn1CC1CC1)c1cccc(C2CC2)c1	340362342	VYRQAZXQVFBDHN-LBPRGKRZSA-N	297.406	2.811	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCN1C(=O)CC[C@@H]1CCOC1	177527989	GHDVJZRBNTXNDX-ZBFHGGJFSA-N	290.407	2.895	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)C23CCCN2CCC3)cc1	289515842	RFJDASQSZBADEU-CQSZACIVSA-N	272.392	2.801	0	50	CFAA	
O=C(c1cnco1)N1CCC[C@@H](c2ccccc2)C1	221192811	TUFZZUHLCHMXCL-CYBMUJFWSA-N	256.305	2.694	0	50	CFAA	
COc1ccc(Oc2ccccc2)c(NS(C)(=O)=O)c1	40442582	HKQJXMJGWKDFTA-UHFFFAOYSA-N	293.344	2.859	0	50	CFAA	
CC(=O)c1cc(C[C@H]2Cc3c(C)nc(C)nc3O2)ccc1O	91416534	KKVHPVUNAUWCJX-ZDUSSCGKSA-N	298.342	2.548	0	50	CFAA	
COc1ccc(-c2nc([C@@H]3CCOC3)no2)c(F)c1F	96148976	ZMOVEXYEDRFRJA-SSDOTTSWSA-N	282.246	2.527	0	50	CFAA	
COc1ccccc1[C@@H]1CN(CC2CCC2)C[C@H]1C(=O)O	91594680	RKXVQSYIEXIPMJ-LSDHHAIUSA-N	289.375	2.595	0	50	CFAA	
NCc1ccc(NC(=O)NCCCC[C@@H]2CCCO2)cc1	97463724	OJBMIELDHXDUBS-OAHLLOKOSA-N	291.395	2.616	0	50	CFAA	
CCn1ccnc1CN(C)[C@H](c1ccccn1)C1CC1	244724623	MXOCEICZCMNPNF-INIZCTEOSA-N	270.380	2.881	0	50	CFAA	
CN(Cc1cnc(C(C)(C)C)nc1)[C@@H]1CCCC[C@H]1O	342795642	GXGMUQZQXNEFGB-ZIAGYGMSSA-N	277.412	2.509	0	50	CFAA	
CC(C)c1nnc(CN2CCC[C@@H](c3ccncc3)C2)o1	295689743	DGLOBJIFFXIALA-CQSZACIVSA-N	286.379	2.968	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H]3CCC(=O)c4cccc2c43)on1	183876799	RHPVPVMRNNCDRE-SNVBAGLBSA-N	282.299	2.704	0	50	CFAA	
Cc1cc(C)nc(NC(=O)N[C@H](C)c2cccnc2)c1	184230217	RQJNZDKOCFSIKW-GFCCVEGCSA-N	270.336	2.976	0	50	CFAA	
Cc1cccnc1C[C@H](C)N(C)Cc1nnc(C2CC2)o1	252499321	RYTIUXYKYDKPNQ-LBPRGKRZSA-N	286.379	2.713	0	50	CFAA	
CCN(C)C1(CN[C@H]2CCCSC2)CCCC1	534584225	QDWNRGIPLOMTAM-ZDUSSCGKSA-N	256.459	2.736	0	50	CFAA	
Cc1ocnc1C(=O)N[C@@H](C)c1nc2c(s1)CCCC2	534667424	FAIKHRBJDWAOAT-QMMMGPOBSA-N	291.376	2.809	0	50	CFAA	
COCC1(CN[C@H]2CCN(c3ccc(F)cc3)C2)CCC1	639271649	GKQQSAPWZLFIBF-HNNXBMFYSA-N	292.398	2.811	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)Cc2c(C)n[nH]c2C)c(C)s1	299798921	SYJQVDVWUYQXBP-VIFPVBQESA-N	292.408	2.520	0	50	CFAA	
Cc1nc(C)c(C(=O)N[C@H](C)c2nc(C)sc2C)o1	299794935	JYYFEEZTMYSYRL-ZCFIWIBFSA-N	279.365	2.856	0	50	CFAA	
CC(=O)c1ccc(NC[C@@H](C(C)C)N2CCCC2)nc1	663381055	YPGLUIOMCCJTDN-HNNXBMFYSA-N	275.396	2.817	0	50	CFAA	
Cc1cnccc1N1CCN([C@@H](C)CC(F)(F)F)CC1	670444622	YIFGLADUVQFTKJ-LBPRGKRZSA-N	287.329	2.853	0	50	CFAA	
CC[C@H](NC(=O)C(C)(C)n1cccc1)c1ncc(C)[nH]1	670469133	XUFFPKIKIATPSG-LBPRGKRZSA-N	274.368	2.522	0	50	CFAA	
CCCc1nc(C)cc(N(C)CCC2(O)CCCC2)n1	670461407	ZLQNVWNYRJUSBJ-UHFFFAOYSA-N	277.412	2.869	0	50	CFAA	
CC1(C)[C@H](NC(=O)N2CC(C)(C)C2(C)C)[C@H]2CCO[C@H]21	685939559	CKNQXHKMWFZLQW-IJLUTSLNSA-N	280.412	2.630	0	50	CFAA	
O=C(c1ccco1)N1CCC(N[C@H]2C[C@H]3CC[C@H]2C3)CC1	685939788	ZLAUPPMUFQWWPF-YDHLFZDLSA-N	288.391	2.662	0	50	CFAA	
CO[C@@H]1COC[C@@H]1N[C@H](C)c1c(C)oc2ccccc12	926575531	JHMMWYJDSJRROH-RIEGTJTDSA-N	275.348	2.806	0	50	CFAA	
C[C@@H]1C[C@@H](N2CCC[C@@H](n3cnc4ccccc43)C2)CN1C	685939802	NULNFUOUPJZLHE-BZUAXINKSA-N	298.434	2.766	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1Cc1cnc(Cl)s1	240465848	GASUSFSUFUOXLM-VXGBXAGGSA-N	285.844	2.855	0	50	CFAA	
CNc1nc(CN(C)CC[C@H](O)c2ccccc2)cs1	244882538	XTRGRBRDKIJZTM-AWEZNQCLSA-N	291.420	2.740	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1C(=O)O	272049180	SZWFZBXWTXBMSY-WOPDTQHZSA-N	293.388	2.626	0	50	CFAA	
Cc1cnn(CCOc2ccccc2C(F)(F)F)c(=O)c1	195435255	MZWDPYQHFPOHBC-UHFFFAOYSA-N	298.264	2.650	0	50	CFAA	
O=C(C1CC=CC1)N1CCCN(Cc2cccs2)CC1	1506399968	RUKMQECIRZBLPS-UHFFFAOYSA-N	290.432	2.749	0	50	CFAA	
C[C@H](NC(=O)c1cccc(Br)c1)[C@@H]1CCCO1	1054474	VGGSHMQBFABOPC-CABZTGNLSA-N	298.180	2.746	0	50	CFAA	
CCCC[C@@H]1CN(Cc2cnn(C)c2)C[C@H](C(C)C)O1	1875243314	AVDDADIEMNTHHX-HZPDHXFCSA-N	279.428	2.836	0	50	CFAA	
C1CCCN([C@H]2CCCN(C[C@H]3CCCCO3)C2)CC1	225233667	RMDOAPZLYOTABJ-DLBZAZTESA-N	280.456	2.896	0	50	CFAA	
CC(C)=CCn1nnc(-c2ccc(Br)o2)n1	332409915	NFXRYPSQMXXNRT-UHFFFAOYSA-N	283.129	2.662	0	50	CFAA	
CC1(C)[C@@H](C(=O)Nc2nccs2)CC[C@]1(C)C(=O)O	4661083	BBXZKNURCHZUAR-AMIZOPFISA-N	282.365	2.609	0	50	CFAA	
Cc1noc2nc3c(c(C(=O)N4C[C@H]5C[C@@]5(C)C4)c12)CCC3	1772817476	QQJDWTWVXRSXAN-QGHHPUGFSA-N	297.358	2.502	0	50	CFAA	
CCC(=O)Nc1cccc(OC(=O)c2ccco2)c1	12137970	NLMAKJLWNKLADK-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
COc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1OC	15249201	MZCPCTVGCUJTGJ-MRXNPFEDSA-N	298.342	2.900	0	50	CFAA	
CC(C)(C)C(=O)NCC1(c2ccccc2)CCOCC1	16968846	OICNLRAEGSMIEB-UHFFFAOYSA-N	275.392	2.897	0	50	CFAA	
CCOc1cc(CN2CCN(C(C)C)CC2)ccc1OC	19789505	LNQGKFKDBGQVIZ-UHFFFAOYSA-N	292.423	2.620	0	50	CFAA	
Cc1ccc(-c2cccc(C(=O)N3CC[C@@H](O)C3)c2)cc1	19840156	KRSZOEIILQLKEM-QGZVFWFLSA-N	281.355	2.869	0	50	CFAA	
CC(C)(O)c1cncc(-c2ccc([C@H]3CNC(=O)C3)cc2)c1	1875245066	IQAIYZWOUJNWQI-OAHLLOKOSA-N	296.370	2.580	0	50	CFAA	
c1coc(-c2nccn2[C@@H]2CCc3n[nH]cc3C2)c1	1875245663	KONATNWDICCDNM-LLVKDONJSA-N	254.293	2.596	0	50	CFAA	
COc1ccc(Cl)cc1I	167074	CXXXAGIYCFOGHA-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	in-vitro
O=C(NC1(C(=O)O)CCC1)c1cc(Cl)ccc1Cl	164893768	QNQPPKLTRCKICC-UHFFFAOYSA-N	288.130	2.731	0	50	CFAA	
CC1(c2ccccc2C(=O)N2CC[C@@H]3[C@H](C(=O)O)[C@@H]3C2)CC1	907779486	PQEILQVKYGGQDC-LNSITVRQSA-N	299.370	2.531	0	50	CFAA	
NCC(F)(F)c1ccc(-c2cc(N)ccc2CCO)cc1	863726252	JEDHLOGNXNUEIW-UHFFFAOYSA-N	292.329	2.521	0	50	CFAA	
O=C(N[C@@H](c1ccncc1)C1CC1)N[C@@H]1C[C@H]1c1ccco1	895395927	DDEUYBRMBVYPHR-IIAWOOMASA-N	297.358	2.981	0	50	CFAA	
CC(=O)N1CCC[C@H](c2nnc(C=C(C)C)o2)[C@@H]1C	1775959649	MYLOMFNMDVFPSH-JQWIXIFHSA-N	263.341	2.607	0	50	CFAA	
Cc1ncc(CN(Cc2ccccc2)[C@@H](CO)C2CC2)n1C	667988998	ZRDBNZCAEXQIHT-SFHVURJKSA-N	299.418	2.502	0	50	CFAA	
Cc1cscc1CNc1cc(-n2ccnc2)ncn1	683755044	CHCXNYOXNGZPHC-UHFFFAOYSA-N	271.349	2.644	0	50	CFAA	
CN(C[C@H]1CC1(C)C)C(=O)c1cc(O)ccc1F	584893658	FXKXQMUALPWIBZ-SECBINFHSA-N	251.301	2.649	0	50	CFAA	
CC(C)(C)[C@@H](O)C(=O)NCC[C@H]1CCc2ccccc21	2325750869	FSWBAPJDYNZZIK-HIFRSBDPSA-N	275.392	2.630	0	50	CFAA	
C[C@H](O)CC1CCN(C(=O)CCc2ccccc2)CC1	2325782010	NEJIPFNWYYIUQO-AWEZNQCLSA-N	275.392	2.629	0	50	CFAA	
CC1=C(C)CN(C(=O)[C@@H](C)c2cncc(F)c2)CC1	2325797402	PFEGCFPKWZGDMI-LBPRGKRZSA-N	262.328	2.893	0	50	CFAA	
CCCc1cnc(NC(=O)[C@H]2CCCc3cncn32)s1	2325798584	CTNCGJGPWKMKBI-GFCCVEGCSA-N	290.392	2.808	0	50	CFAA	
CCc1cc(NC(=O)N(C)Cc2ccoc2C)n(C)n1	116510519	MFXFFTMOIJLUKA-UHFFFAOYSA-N	276.340	2.548	0	50	CFAA	
Cc1cccc(OC[C@@H](O)Cn2cnc3ccccc32)c1	112289	DRCKRJXZTWMZAX-AWEZNQCLSA-N	282.343	2.785	0	50	CFAA	
Cn1c(NC(=O)Cc2ccc(F)cc2)nc2ccccc21	193146	NYWOCERFFPIABG-UHFFFAOYSA-N	283.306	2.894	0	50	CFAA	
Cc1cc(Br)ccc1NC(=O)CCC(=O)O	224351	PHUOHCZHYKRVRT-UHFFFAOYSA-N	286.125	2.561	0	50	CFAA	
Nc1nc(-c2ccccc2)cc(N2CCCCC2)n1	448984	WHRIDYMUSRHKHX-UHFFFAOYSA-N	254.337	2.716	0	50	CFAA	
Cc1ccc([C@H]2NC(N)=Nc3nc4ccccc4n32)s1	1408243	UQNQKBYHVFARND-LBPRGKRZSA-N	283.360	2.503	0	50	CFAA	
CO[C@@H]1CCCN(Cc2ccc(-c3cnn(C)c3)cc2)C1	2356151085	QHPOVMCGGWBWEH-QGZVFWFLSA-N	285.391	2.698	0	50	CFAA	
CP(=O)(OCC(F)(F)F)OCC(F)(F)F	2565565	YIUFTMLPQFZEFD-UHFFFAOYSA-N	260.070	2.967	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)C[C@H](C)c2ccccc2C)C1	133139885	ARZMSOPPDCKKPI-LSDHHAIUSA-N	274.408	2.699	0	50	CFAA	
Cc1ccc(-c2ccc(CNCCO)o2)cc1Cl	4999755	ZKLJVWGPGCLMRR-UHFFFAOYSA-N	265.740	2.990	0	50	CFAA	
COCc1nc2nccc(-c3ccc(Cl)cc3)n2n1	57531065	FETNIROWZRMMAS-UHFFFAOYSA-N	274.711	2.591	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2	100738728	UQWJKJRHEUOMQF-KBXIAJHMSA-N	297.329	2.523	0	50	CFAA	
COC(=O)c1cc(NC(=O)c2ccncc2)c(C)cc1C	225561906	DNBXYOCBYPCJRO-UHFFFAOYSA-N	284.315	2.737	0	50	CFAA	
CN(C)CCN(C(=O)Nc1ccc(F)c(F)c1)C1CC1	225712148	WPDNPPVDTXXRNC-UHFFFAOYSA-N	283.322	2.523	0	50	CFAA	
CCc1cccc(C)c1NC(=O)CCNC(=O)C(C)C	57291742	XPWSVMBGYJQWMX-UHFFFAOYSA-N	276.380	2.658	0	50	CFAA	
Cc1ccc(C(=O)NC2Cc3ccccc3C2)cc1	9483048	SJJQLPDQKBXNKY-UHFFFAOYSA-N	251.329	2.892	0	50	CFAA	
CC(C)CCOc1cccc(NC(=O)CCC(=O)O)c1	9783944	BPZLZIWHABXASX-UHFFFAOYSA-N	279.336	2.915	0	50	CFAA	
c1ccc2oc(CN3CCN4CCC[C@@H]4C3)cc2c1	178530830	RLSLTUIIJGRIEC-CQSZACIVSA-N	256.349	2.713	0	50	CFAA	
COc1cc(F)ccc1-c1ccc(NC2CC2)nn1	67908688	ZPGOOBZAFXZFAI-UHFFFAOYSA-N	259.284	2.866	0	50	CFAA	
CC[C@@H]1CN(CCCF)CCC(=O)N1Cc1ccccc1	71422180	YSAZQINNDOBOOA-MRXNPFEDSA-N	292.398	2.859	0	50	CFAA	
CC(C)CNC(=O)Cn1c(C(C)C)nc2ccccc21	32497907	CSZYOFNBFNDKBY-UHFFFAOYSA-N	273.380	2.932	0	50	CFAA	
Cc1n[nH]c(C)c1CCNC(=O)c1ccn(C(C)(C)C)c1	219863131	IECHODJDVFVJRC-UHFFFAOYSA-N	288.395	2.556	0	50	CFAA	
COc1cc(C)nc(N2CC(C)(C)[C@@H]2c2ccncc2)n1	253430596	FKSWSAKOLUJKCP-AWEZNQCLSA-N	284.363	2.776	0	50	CFAA	
C[C@H](NC(=O)N[C@@H](C)[C@H]1CCCO1)c1ccc(F)c(F)c1	241684863	QFVATIVZXVDDII-PKFCDNJMSA-N	298.333	2.893	0	50	CFAA	
Cc1nnc(NC[C@@H]2CCN(c3ccc(F)cc3)C2)s1	77193265	TXFDNXSLPISBHB-NSHDSACASA-N	292.383	2.924	0	50	CFAA	
Cc1ncccc1NC(=O)c1ccc(-c2ncon2)cc1	362706353	CIJJLDRMWHDXNU-UHFFFAOYSA-N	280.287	2.692	0	50	CFAA	
OC1(Cn2ccnc2C2CC2)C2CC3CC(C2)CC1C3	72411626	YUIKTKDXKBFLEM-UHFFFAOYSA-N	272.392	2.948	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1Cc1ccc2c(c1)CCCO2	77319830	CDAPFOWAOQKAPW-UHFFFAOYSA-N	294.358	2.955	0	50	CFAA	
CCOC(=O)c1cn2cc(Br)cc(C)c2n1	82693403	ULSKXXDRTOINIA-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	
C[C@H](c1ccc(-c2cncc(N(C)C)n2)cc1)N(C)C	97657279	SJLMPFCFPGXQRT-GFCCVEGCSA-N	270.380	2.832	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239046980	GAWCJSBTVRTWKP-BYNSBNAKSA-N	293.407	2.938	0	50	CFAA	
Cc1nccn1CC1(CNc2cc(C3CC3)ncn2)CC1	92001728	MVTZTHPHGILMOX-UHFFFAOYSA-N	283.379	2.751	0	50	CFAA	
O=C(NSC(=O)c1ccccc1)c1ccccc1	95628447	IJYATHJDICJZLJ-UHFFFAOYSA-N	257.314	2.905	0	50	CFAA	in-vitro
O=C(Cc1ccccc1)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1	245231489	DQNAQBKFOYXNKF-BZSNNMDCSA-N	298.430	2.562	0	50	CFAA	
CCCc1occc1C(=O)N1CC[C@@H](O)CC(C)(C)C1	297119665	YPWREIDGWPGUKH-GFCCVEGCSA-N	279.380	2.855	0	50	CFAA	
CC(C)(C)OC(=O)CN1CCC[C@@H]1c1ccncc1	182942647	GMLCPFYORBRJBF-CYBMUJFWSA-N	262.353	2.560	0	50	CFAA	
CCC[C@@H](NC(=O)c1cc(Cl)cn1C)c1nccn1C	534660463	IQHMNLQHDSZSOS-LLVKDONJSA-N	294.786	2.683	0	50	CFAA	
Cc1cccnc1[C@@H](C)NC(=O)CCc1scnc1C	534647240	KHJUNOAGGOEGBI-GFCCVEGCSA-N	289.404	2.965	0	50	CFAA	
CC(C)(C)c1cc(=NC(=O)Cc2noc3ccccc23)[nH]o1	1940196893	BSENEINJKOJMSF-UHFFFAOYSA-N	299.330	2.716	0	50	CFAA	
Cc1cccn2cc(CNC(=O)c3ncoc3C(C)C)nc12	584884900	YVGLUYMJSDOMEN-UHFFFAOYSA-N	298.346	2.684	0	50	CFAA	
Cc1cccc([C@@H]2CCCN(CCn3cnnc3C)C2)c1	670455272	MGPLORUSTVTQAH-QGZVFWFLSA-N	284.407	2.775	0	50	CFAA	
Cn1c(-c2cc3ccccc3n2C)nnc1N1CCCC1	1338580080	OYXDIRJSSYYRCM-UHFFFAOYSA-N	281.363	2.574	0	50	CFAA	
CC(C)=CCN1CCC(CNC(=O)c2occc2C)CC1	952961882	JOKBHHKXHMKXKG-UHFFFAOYSA-N	290.407	2.996	0	50	CFAA	
CC(C)CCc1nc([C@H]2C[C@H]3C=C[C@@H]2C3)n(CCCO)n1	1565506222	WBQLQGRLAJDMSN-ZNMIVQPWSA-N	289.423	2.929	0	50	CFAA	
Cc1nsc(C)c1CN[C@H](C)[C@@H]1CCCOC1	408524644	XAKAWUPGSHJYBL-BXKDBHETSA-N	254.399	2.665	0	50	CFAA	
Cc1ccc(NC(=O)Nc2c[nH]nc2C2CC2)nc1	666646898	YBFUIGUAXOQTTI-UHFFFAOYSA-N	257.297	2.635	0	50	CFAA	
Cl/C=C(\Cl)CN1CC[C@@H](n2cc(C3CC3)nn2)C1	585133624	NSLXCVQAPIADIX-GULOHRGCSA-N	287.194	2.721	0	50	CFAA	
Fc1cc(F)c2c(c1)CCCN2Cc1nncs1	585133441	ICXUQJBMZXNSFM-UHFFFAOYSA-N	267.304	2.769	0	50	CFAA	
O=C(NC1C2CC3CC(C2)CC1C3)c1cccnc1	469869	DGNKTQUQVYNIQL-UHFFFAOYSA-N	256.349	2.636	0	50	CFAA	
COc1cccc([C@H](C)NC(=O)c2ccncc2)c1	6699453	MVHITXHQCCFGES-NSHDSACASA-N	256.305	2.581	0	50	CFAA	
CC[C@H](C[C@@](C)(O)CC)NCc1scnc1C	863983675	LZCILZLPBUGRDT-YPMHNXCESA-N	256.415	2.871	0	50	CFAA	
CSCc1nnc2sc(-c3cccs3)nn12	1776111052	QIBIISQVXQUWLA-UHFFFAOYSA-N	268.392	2.777	0	50	CFAA	
CSCCNCc1c[nH]nc1-c1ccc(F)cc1F	12316881	PNYHVWRHBMIEDN-UHFFFAOYSA-N	283.347	2.808	0	50	CFAA	
COc1ccccc1-c1nnc(NC(=O)C(C)C)s1	17206214	HKHFJKDIJLFETH-UHFFFAOYSA-N	277.349	2.808	0	50	CFAA	
C[C@H]1C[C@H](n2ccnc2-c2ccccc2C(=O)O)CCN1	1857698160	GDMCBLQVKXLZLD-NWDGAFQWSA-N	285.347	2.561	0	50	CFAA	
O=C(O)c1occc1CNC(=O)[C@@H]1C[C@H]1C1CCCCC1	659200604	JRJKLFIBODBRKC-QWHCGFSZSA-N	291.347	2.810	0	50	CFAA	
C[C@@](CN)(NC(=O)c1cc2cc(Cl)ccc2o1)C1CC1	154919626	RKMVVDCEFRFCGU-HNNXBMFYSA-N	292.766	2.943	0	50	CFAA	
CC[C@@](NC(=O)c1coc(C)c1)(C(=O)O)c1ccccc1	263211742	WULGDFNVFLRXGL-INIZCTEOSA-N	287.315	2.708	0	50	CFAA	
Cc1ccc2c(c1)CN(CC(=O)Nc1ccc(O)cc1)CC2	852403845	IVPJUTKZSYQCQG-UHFFFAOYSA-N	296.370	2.697	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)N2CCCCC2)nc1C	1875347329	LHQPKXGGLVCXAQ-UHFFFAOYSA-N	297.380	2.646	0	50	CFAA	
Cc1nn(C)c2nc(N3CCC(C)(C)CC3)ccc12	1875319521	GPZHENUHJIQVJG-UHFFFAOYSA-N	258.369	2.903	0	50	CFAA	
CC[C@H](CCO)CN[C@H]1CCCN(C)c2ccccc21	1775991466	MFPRQJIRZVJEOZ-ZBFHGGJFSA-N	276.424	2.956	0	50	CFAA	
FC(F)CN1CCN(C/C=C/c2ccccc2)CC1	20999278	XCBPISJCNRQPAY-QPJJXVBHSA-N	266.335	2.583	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)C1CSCCSC1	952872320	OOPRCTOADJBACB-ZDUSSCGKSA-N	275.483	2.726	0	50	CFAA	
COc1cc(-c2nc(-c3ncc[nH]3)no2)c2ccccc2n1	2325762722	JTASBRISMWZAOL-UHFFFAOYSA-N	293.286	2.684	0	50	CFAA	
CC(C)(C)[C@@H]1CCN(C[C@H](O)CC2(O)CCCCC2)C1	878406058	YBNGDIDYVCHGHE-HUUCEWRRSA-N	283.456	2.801	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1)[C@@H]1COc2ccccc2O1	174664	NCNRBMNPRQAHFB-DYVFJYSZSA-N	297.354	2.574	0	50	CFAA	biogenic
CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1=NCCS1	189949	DZTBVRKSFZTAQC-UHFFFAOYSA-N	298.795	2.716	0	50	CFAA	
CCN(CC)S(=O)(=O)c1ccc2cc(OC)ccc2c1	308712	WFPBJAYMFLBHCK-UHFFFAOYSA-N	293.388	2.879	0	50	CFAA	
Cc1nc2ccc(NC(=O)N3CCCC3)cc2nc1C	313606	ZUTMSSRMLGOKFR-UHFFFAOYSA-N	270.336	2.874	0	50	CFAA	
O=C(Nc1cccnc1)c1cc(-c2ccccc2)on1	614611	BBOYKJFHRWUCPG-UHFFFAOYSA-N	265.272	2.989	0	50	CFAA	
Cc1ccn(C(=O)c2ccc(Br)cc2)n1	1060836	VBZKZSTWSSMEOJ-UHFFFAOYSA-N	265.110	2.643	0	50	CFAA	
COc1ccc(OCCCC(=O)NCC(C)C)cc1	1778387	ITHUWUUKERECAU-UHFFFAOYSA-N	265.353	2.626	0	50	CFAA	
COC(=O)c1cc(C)ccc1OCc1ccc2c(n1)NCC2	2356137097	FNERMTKEQBFDAU-UHFFFAOYSA-N	298.342	2.724	0	50	CFAA	
COC(=O)CSc1nccc(-c2ccc(F)cc2)n1	2532689	HWXZPPZXMJYZGP-UHFFFAOYSA-N	278.308	2.548	0	50	CFAA	
OCCNc1nc2ccccc2n1CCOc1ccccc1	2853831	YBHPIJJUPCRVOO-UHFFFAOYSA-N	297.358	2.520	0	50	CFAA	
COCCSc1ccccc1C(=O)Nc1cc(C)on1	2865309	NADHIZWTUXCVAY-UHFFFAOYSA-N	292.360	2.974	0	50	CFAA	
COc1ccccc1OCCNC(=O)C1CCCCC1	4828508	JNVFRPPSOVJQMX-UHFFFAOYSA-N	277.364	2.771	0	50	CFAA	
Cc1nnc(Sc2ccc(Cl)cc2N)n1C	6668185	AVHQHMUQWGSLMD-UHFFFAOYSA-N	254.746	2.510	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ccc(C(=O)N(C)C)cc1	7595520	GJVGTJNEOAVIFF-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
CC(C)(O)CONC(=O)Nc1cc(Cl)cc(Cl)c1	225680378	UTGKQEDWVIZQCK-UHFFFAOYSA-N	293.150	2.817	0	50	CFAA	
CO[C@@H]1CCC[C@@H](CC(=O)Nc2ccc(C(C)=O)cn2)C1	280301713	IYMMUEXOYYQMBL-TZMCWYRMSA-N	290.363	2.818	0	50	CFAA	
CC1CCN(CCCc2noc([C@H]3CCCO3)n2)CC1	113725046	AAFIXJDEFRHOQU-CYBMUJFWSA-N	279.384	2.586	0	50	CFAA	
C[C@H](c1ccccn1)N1CCC[C@@H](Cc2nccn2C)C1	227388608	MPXZLJWNTZNHFV-CABCVRRESA-N	284.407	2.831	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(C(C)=O)cn2)cc1	118688135	GWMZPZDCHPEFSQ-UHFFFAOYSA-N	255.273	2.738	0	50	CFAA	
c1cc(-c2noc(CCc3cn[nH]c3)n2)c2cc[nH]c2c1	20910192	HQFLHBKAWOWYON-UHFFFAOYSA-N	279.303	2.726	0	50	CFAA	
CCn1nc(C)c(CN[C@@H](C)Cn2nc(C)cc2C)c1C	65381926	UAGBJFSUKNEDRJ-LBPRGKRZSA-N	289.427	2.511	0	50	CFAA	
O=C(NC[C@@H]1CCCN1)c1ccc(Oc2ccccc2)o1	262545076	ZYJYOYVMAFNDIW-LBPRGKRZSA-N	286.331	2.554	0	50	CFAA	
CC[C@H](C)c1ccccc1OCCN1CCOCC1	20118093	HHOISOKLISQTPL-AWEZNQCLSA-N	263.381	2.911	0	50	CFAA	
CC[C@H](NC(=O)c1nnc(C)o1)c1ccc(C)cc1C	67946521	CQUYMYALMDBMRR-ZDUSSCGKSA-N	273.336	2.876	0	50	CFAA	
c1ccc2c(c1)CCC[C@H]2N1CCO[C@@H](Cn2cccn2)C1	229503806	GIAPJSAHAOPKTH-SJLPKXTDSA-N	297.402	2.662	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N[C@H](CC(=O)O)c1ccc(Cl)cc1	252444059	YALBCRQNAKLSFX-JFUSQASVSA-N	281.739	2.628	0	50	CFAA	
Cc1nn(C)cc1C(=O)N[C@H]1CCCc2ccccc21	2763561	PGTWMNYCVMUAPB-HNNXBMFYSA-N	269.348	2.536	0	50	CFAA	
COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)c1ccccc1	230143871	WZHQRLBJXJFJMC-NWANDNLSSA-N	289.375	2.638	0	50	CFAA	
CCOc1ncccc1CNc1cc(CC)nc2ccnn12	72407072	SGWDSVJQEJYLOB-UHFFFAOYSA-N	297.362	2.698	0	50	CFAA	
C[C@@H]1CC[C@@H](CC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)C1	122259197	NJCDBJMEHQMOHV-NFAWXSAZSA-N	291.395	2.827	0	50	CFAA	
c1cn(-c2cc(-c3noc(-c4ccoc4)n3)ccn2)cn1	328593894	XBDZUHRRFIOPIF-UHFFFAOYSA-N	279.259	2.577	0	50	CFAA	
CC1(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)CC1	450510304	GBGVIILKPSUBBF-UHFFFAOYSA-N	283.711	2.542	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)NCc2ccncn2)CC1	330610310	NEZRBEZUEJSNCZ-JOCQHMNTSA-N	261.369	2.555	0	50	CFAA	
C[C@@H]1CC2(CCC2)CN1C(=O)c1cccc2nc(O)oc12	335509643	XDPRMMOMTZYFBT-SNVBAGLBSA-N	286.331	2.938	0	50	CFAA	
CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCCOCC1	363153239	MNRRIQHSBWJOJD-CQSZACIVSA-N	290.407	2.859	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@H](NC(=O)[C@H]1CCNC1)c1ccc(Cl)cc1	262652990	XMGNJZUBFMIIDW-UEEZHKSASA-N	292.810	2.763	0	50	CFAA	
CC(C)c1noc([C@H]2CCCN2CCc2ccccn2)n1	77379749	FXJABPWKXXHOPA-CQSZACIVSA-N	286.379	2.968	0	50	CFAA	
C[C@@H](NC(=O)CCc1cnn(C)c1)c1ccc2[nH]ccc2c1	215601967	IMILOCGFXRXNFK-GFCCVEGCSA-N	296.374	2.711	0	50	CFAA	
Cc1ccsc1CN(C)C(=O)c1ccncc1F	78073070	CKJAQLQLYVGQAP-UHFFFAOYSA-N	264.325	2.863	0	50	CFAA	
COC(=O)CCCC(=O)Nc1cc(C)ccc1Cl	158937113	JUSFCKSXCOYWQL-UHFFFAOYSA-N	269.728	2.930	0	50	CFAA	
Cc1c(C(=O)N2CC3(CCCCC3)[C@H]2C(C)C)nnn1C	333731501	JYLLQKIQZKNKBQ-CQSZACIVSA-N	290.411	2.554	0	50	CFAA	
Cc1cc(C2CCC2)nc(-c2ccccc2C(N)=O)n1	215634893	WEISCKYOVYATGU-UHFFFAOYSA-N	267.332	2.818	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccoc1C	240465964	GBSSXJVOQHWIHW-YUTCNCBUSA-N	291.347	2.534	0	50	CFAA	
CCSCC(=O)N1CC(Oc2cccc(Cl)c2)C1	221271233	QZSBNNNXWXDVAS-UHFFFAOYSA-N	285.796	2.683	0	50	CFAA	
COc1ccc([C@@H](C)Nc2nnc(C)o2)cc1F	95355970	HLMLDGWNUUGEBH-SSDOTTSWSA-N	251.261	2.699	0	50	CFAA	
Cc1n[nH]cc1-c1ccc(OCCN2CCCC2)cc1	96142265	VMSABNXTFAUACC-UHFFFAOYSA-N	271.364	2.860	0	50	CFAA	
NC(=O)[C@H](NCCCc1cccs1)c1ccc(F)cc1	537651187	CFLWRCXGQMEMPT-CQSZACIVSA-N	292.379	2.636	0	50	CFAA	
CCc1ccccc1NC(=O)CCN1CCCO[C@@H](C)C1	244873080	WJSSIBUAPSPOFQ-AWEZNQCLSA-N	290.407	2.688	0	50	CFAA	
COC1(c2nc(-c3cccc(OC(F)F)n3)no2)CCC1	624686612	RNFJHTUQIIFMOQ-UHFFFAOYSA-N	297.261	2.759	0	50	CFAA	
Cc1nc(CCN(C)C(=O)NCC2(C)CCCCC2)no1	534635628	DWLUUYIWRGJPEA-UHFFFAOYSA-N	294.399	2.532	0	50	CFAA	
CCN(C)C1(CNC(=O)c2cccn2C2CC2)CCCC1	534592062	AHRMYRWNMVGZTN-UHFFFAOYSA-N	289.423	2.817	0	50	CFAA	
Cc1ccsc1C(=O)N[C@@H](c1nccn1C)C(C)C	534668922	PTMJLWUIUHVNQP-LLVKDONJSA-N	277.393	2.917	0	50	CFAA	
O=C(c1cc(-c2ccccc2)[nH]n1)N1Cc2cccnc2C1	550123956	RNZRPVQCIMYNBC-UHFFFAOYSA-N	290.326	2.628	0	50	CFAA	
COc1ccc(-n2ncnc2[C@H]2CC23CCC3)cc1	824698946	WQHMHVAHNBLALT-CYBMUJFWSA-N	255.321	2.934	0	50	CFAA	
CCCc1ccc(OCCNC(=O)c2cc[nH]c2)cc1	823010898	DKRCZQHSBHXAKR-UHFFFAOYSA-N	272.348	2.776	0	50	CFAA	
Clc1ccc([C@@H]2CCCN(CCn3cnnc3)C2)cc1	670440841	HUNIENPASMRLKW-CQSZACIVSA-N	290.798	2.811	0	50	CFAA	
C[C@H]1CCCC[C@@]1(CC(=O)O)NC(=O)OC(C)(C)C	686795086	VRLJNZOVSJPIMC-HZMBPMFUSA-N	271.357	2.935	0	50	CFAA	
Cc1cccc(NC(=O)CC(=O)NCc2ccsc2)c1	952965014	FCMADFYPCTVQNF-UHFFFAOYSA-N	288.372	2.702	0	50	CFAA	
Cc1ccc(SCC(=O)N2CCCC[C@@H]2CN)c(C)c1	269180470	IBZKMEQGJPWGNP-CQSZACIVSA-N	292.448	2.735	0	50	CFAA	
C/C=C(\C)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1	221724200	YMIQUXDPKGQTHP-XCVCLJGOSA-N	297.301	2.734	0	50	CFAA	
Cc1cccnc1N(C)C(=O)c1cc(C(C)(C)C)nn1C	279707860	PNKPTGXAEAHXFK-UHFFFAOYSA-N	286.379	2.698	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NCc1conc1C	583651066	GVSAAZNUQIDGPB-UHFFFAOYSA-N	259.309	2.922	0	50	CFAA	
Cc1nn(C)cc1[C@H]1CCCN1C(=O)c1cc2occc2[nH]1	750905576	TZMKSTCUDBKOEK-CQSZACIVSA-N	298.346	2.780	0	50	CFAA	
C1CCN2C[C@H](c3noc([C@H]4CC45CCC5)n3)OC[C@H]2C1	680804728	JBOCOOHBIJWING-JHJVBQTASA-N	289.379	2.653	0	50	CFAA	
CC1(C)[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CCCNC1	638594727	BPCJQKBKRVEDNR-CVEARBPZSA-N	286.419	2.781	0	50	CFAA	
CC(C)c1ccc(NC(=O)N[C@H]2Cc3cncn3C2)cc1	639440330	OCBHHQIAPREEFD-AWEZNQCLSA-N	284.363	2.753	0	50	CFAA	
CCCNc1ccc(CNC(=O)Nc2ccnn2C)cc1	192427143	DCPGEBSKEUPUPC-UHFFFAOYSA-N	287.367	2.564	0	50	CFAA	
CCSCCNCc1ccnc(N2CCCC2)c1	561987290	HKVVZZOVESWLMT-UHFFFAOYSA-N	265.426	2.525	0	50	CFAA	
CN(C)C(=O)c1cn(CCC2CCC2)c(=O)c2ccccc12	664149602	RCPHHTJDEVRFMK-UHFFFAOYSA-N	298.386	2.894	0	50	CFAA	
Cc1cnn(C2CCN([C@H](C)c3ncc(C)o3)CC2)c1	1614998243	CJDVRWANFALAOJ-CYBMUJFWSA-N	274.368	2.886	0	50	CFAA	
CCCCNC(=O)NCc1nc2ccccn2c1Cl	1615586860	QAGACJXHECRISZ-UHFFFAOYSA-N	280.759	2.587	0	50	CFAA	
COc1ccc(CC(=O)N2CCCCCC2)cc1OC	30141	KVONCPZWAWRLBI-UHFFFAOYSA-N	277.364	2.649	0	50	CFAA	
CCc1cnc(C)nc1N(C)Cc1nc2ccc(F)cc2[nH]1	1529172092	ICNZOVUUBJSHAD-UHFFFAOYSA-N	299.353	2.999	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H]2CCC[C@H](O)C2)cc1C	227514002	LCLXDXZERQWTPX-HIFRSBDPSA-N	261.365	2.584	0	50	CFAA	
Clc1ccc(OC/C=C/CN2CCOCC2)cc1	16622828	DKOLKHNYSPFHOS-OWOJBTEDSA-N	267.756	2.607	0	50	CFAA	
Cc1nc(SCC(=O)N2CCc3ccccc32)oc1C	19829522	JRIFHRDGDYNITF-UHFFFAOYSA-N	288.372	2.973	0	50	CFAA	
COc1cnc(C)cc1C(=O)N[C@@H](C)c1ccc(C)nc1	1857675666	BXZTVLLAQOPTNP-LBPRGKRZSA-N	285.347	2.593	0	50	CFAA	
Cc1c(C(=O)N[C@@H](C)c2cccnc2)nc2ccccn12	1857708641	FFKVCCBBKFDAQQ-NSHDSACASA-N	280.331	2.529	0	50	CFAA	
Oc1cncc(-c2nc(-c3cc(F)c(F)c(F)c3)no2)c1	111689659	XXFYFLFSXHWCNQ-UHFFFAOYSA-N	293.204	2.922	0	50	CFAA	
Cc1cncc(NC(=O)[C@H]2[C@H]3c4ccccc4C[C@H]32)c1	626016795	LYXVZPIRUODJGT-OWCLPIDISA-N	264.328	2.914	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)co1	336528316	SNOGLZXLUCMXOH-LSDHHAIUSA-N	289.306	2.675	0	50	CFAA	
Brc1ccc(OCC2CCNCC2)cc1	14631458	RGJFMUFGRNTWRU-UHFFFAOYSA-N	270.170	2.828	0	50	CFAA	in-vitro
CCN1CCC(Nc2nnc(Cc3ccccc3)o2)CC1	849159161	IFPMVBKLOWPHAE-UHFFFAOYSA-N	286.379	2.557	0	50	CFAA	
COC[C@@H](NC(=O)c1cc2cccc(C)c2[nH]1)C1CC1	1875252403	QQZRLTLFUTTXNJ-CQSZACIVSA-N	272.348	2.631	0	50	CFAA	
COc1ccc2ccc(NC(=O)C3(C)CC3)cc2n1	1875298334	XOYCTDAXMDUCOG-UHFFFAOYSA-N	256.305	2.982	0	50	CFAA	
O=C(CC[C@@H]1CCCN1)N[C@H]1C[C@@H]1C1CCCCC1	170055372	HKWZAZBROPAYQG-ZNMIVQPWSA-N	264.413	2.604	0	50	CFAA	
Cc1nnc(CN(Cc2cccc(O)c2)C2CC2)s1	299794784	JWLONENKRSMWLM-UHFFFAOYSA-N	275.377	2.717	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@H]1CC[C@@H](C(F)(F)F)C1	334246905	VAYAGBRUMQWMRL-DTWKUNHWSA-N	275.274	2.944	0	50	CFAA	
Cc1cc(C)c(C(N)=O)c(Nc2ccc(F)cc2)n1	54550	JKMUMPFNDLQXDF-UHFFFAOYSA-N	259.284	2.680	0	50	CFAA	
Cc1nnc(SCC(=O)c2ccc(F)cc2)s1	129092	GRWXIIQNSLVJOR-UHFFFAOYSA-N	268.338	2.961	0	50	CFAA	
COc1cc(Cl)c(C)cc1NC(=O)CSC	149898	VAPBMRQMZKGJIW-UHFFFAOYSA-N	259.758	2.959	0	50	CFAA	
Ic1cc(-c2ccccc2)ncn1	331218	ZTCJXHNJVLUUMR-UHFFFAOYSA-N	282.084	2.748	0	50	CFAA	in-vivo
Cn1nnc2cc(NC(=O)Nc3cccc(F)c3)ccc21	469911	GGUVMIITYJPLBR-UHFFFAOYSA-N	285.282	2.751	0	50	CFAA	
C[C@@H](Nc1ncc2c(ncn2C)n1)C1=CCCCC1	2356159462	BHDLIPGGQOCJMN-SNVBAGLBSA-N	257.341	2.664	0	50	CFAA	
CC(C)CC(=O)N1CCN(c2ccc(Cl)cc2N)CC1	4733386	NZVGISGNBRDRQU-UHFFFAOYSA-N	295.814	2.617	0	50	CFAA	
CCC[C@@H](C)NC(=O)c1ccc(NC(=O)CC)cc1	4740615	ZHXSIZAQGIDKNH-LLVKDONJSA-N	262.353	2.954	0	50	CFAA	
COc1ccc(/C=C/C(=O)n2nc(C)cc2C)cc1OC	4838151	MFGKHCOYZCLCDF-SOFGYWHQSA-N	286.331	2.871	0	50	CFAA	
Clc1cccc(CN2CCC3(CC2)OCCO3)c1	6729313	HANVYZGHQSYHHZ-UHFFFAOYSA-N	267.756	2.679	0	50	CFAA	
COc1ccc(Br)cc1[C@H]1NCCS1	53993696	DAMNTCVNVMDBSU-JTQLQIEISA-N	274.183	2.793	0	50	CFAA	
COC[C@H]1CN(CCc2ccc(F)c(F)c2)CC(C)(C)O1	343340738	QOBHFNPINHTEMM-CYBMUJFWSA-N	299.361	2.633	0	50	CFAA	
CCCC[C@@H]1C(=O)N(c2nc(C)cc(C)n2)N=C1C	100127618	YYANIGZSZZJWEO-LBPRGKRZSA-N	260.341	2.622	0	50	CFAA	
CCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1	101892279	KAXLHALVBCJHAM-WCVJEAGWSA-N	293.366	2.951	0	50	CFAA	
CN1CCC[C@]2(CCN(Cc3cc4ccccc4[nH]3)C2)C1=O	67678309	PTUIDDDQMZLBDC-GOSISDBHSA-N	297.402	2.612	0	50	CFAA	
Cc1nc(N(C)C)nc(N[C@@H](C)Cc2cccnc2)c1C	65508894	IOKNRNOABZCVHN-NSHDSACASA-N	285.395	2.598	0	50	CFAA	
CCc1nccn1[C@H]1CCCN(C[C@H]2CCC=CO2)C1	248827532	GREDNBBARQQPKF-LSDHHAIUSA-N	275.396	2.775	0	50	CFAA	
CN1CCC[C@H]1C(=O)NC1(c2ccc(Cl)cc2)CC1	114076418	HJSVTGMOYMJFLA-ZDUSSCGKSA-N	278.783	2.540	0	50	CFAA	
CN(C)c1noc([C@H]2CC(C)(C)Oc3ccccc32)n1	351195140	VEUCWDORWLYSHQ-NSHDSACASA-N	273.336	2.829	0	50	CFAA	
CNc1ccc(Br)nc1Br	330892	GNZAMGYWQVVOSR-UHFFFAOYSA-N	265.936	2.648	0	50	CFAA	
c1csc(Cc2nn3c(-c4ccncc4)nnc3s2)c1	532217	SNWGXXRJYSNHPG-UHFFFAOYSA-N	299.384	2.900	0	50	CFAA	
C[C@H](C(=O)O)C(O)(c1ccccc1)c1ccccc1	3845724	BAKJMAWIFLODFD-GFCCVEGCSA-N	256.301	2.643	0	50	CFAA	biogenic
CC(=O)Nc1cccc(-c2ccccc2CCN)c1	32597733	NYGAUWSAQIRXDC-UHFFFAOYSA-N	254.333	2.813	0	50	CFAA	
COc1cc(OC)cc([C@H]2CCN(c3nccc(C)n3)C2)c1	253431424	HBDKUFQFUHOHIG-ZDUSSCGKSA-N	299.374	2.796	0	50	CFAA	
COc1ccc(Cc2nc([C@H]3CCCO3)no2)cc1F	332081408	LYKVJKQYQZNLJP-GFCCVEGCSA-N	278.283	2.660	0	50	CFAA	
CO[C@@H](C(=O)Nc1cnc(C)s1)c1ccccc1	337270348	AEUPALMQWYOLCE-GFCCVEGCSA-N	262.334	2.778	0	50	CFAA	
Cn1ncc2c1CCC[C@H]2N[C@@H]1CCOC2(CCCC2)C1	127045999	POPHLBFVFLXUOG-UKRRQHHQSA-N	289.423	2.879	0	50	CFAA	
CCc1[nH]ccc1C(=O)N1CC[C@H](c2ccco2)C1	368506446	DDXQQYSQQQEQRK-NSHDSACASA-N	258.321	2.800	0	50	CFAA	
COc1ccccc1C[C@@H]1CCCN(c2nnc(C)o2)C1	376207320	BQRQVJVDDLMKDF-ZDUSSCGKSA-N	287.363	2.846	0	50	CFAA	
Cc1cc([C@H](C)NCc2cccc3c2OCCCO3)no1	282765840	UNFKPWRWFXEGRI-LBPRGKRZSA-N	288.347	2.995	0	50	CFAA	
COCCNc1cc(-c2cnccc2C)c2cc[nH]c2n1	72123981	LPFFAUMVFCSCRR-UHFFFAOYSA-N	282.347	2.992	0	50	CFAA	
CC(C)[C@](O)(CCc1ccc(F)cc1)CC(=O)O	44126486	GXIIPUVSOZFVGX-AWEZNQCLSA-N	254.301	2.620	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2n2cccn2)c(O)c1	174054520	DPEWLMWCCITMGA-LSDHHAIUSA-N	299.374	2.811	0	50	CFAA	
CCCn1nccc1NC(=O)N1CC[C@@H](OC)C(C)(C)C1	454302636	CRHPXVIKAVTEMV-GFCCVEGCSA-N	294.399	2.572	0	50	CFAA	
FC(F)(F)c1ccnc(N2CCO[C@H](C3CC3)C2)c1	335862133	NPPWNSQEFCBDHT-NSHDSACASA-N	272.270	2.716	0	50	CFAA	
CCOCCC(=O)N1CCC[C@H](c2nccn2C(C)C)C1	95353132	LUEJAAGHENKPMN-AWEZNQCLSA-N	293.411	2.597	0	50	CFAA	
Cc1cc(=O)nc(-c2ccc(-c3ccncc3)cc2)[nH]1	426429708	CGAZVKGYWFMWKQ-UHFFFAOYSA-N	263.300	2.807	0	50	CFAA	
Cc1cnccc1NCCNc1cc(C(C)C)ncn1	95359477	HRIAIDZNZIKRRX-UHFFFAOYSA-N	271.368	2.827	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1ncccc1OC)C2	95516353	XLUOZFDWRJBJQS-GFCCVEGCSA-N	285.343	2.893	0	50	CFAA	
c1cc(-c2nc([C@H]3CCOC3)no2)c2cccnc2c1	96153997	VULDEWQAIMIWBS-JTQLQIEISA-N	267.288	2.789	0	50	CFAA	
CCc1c(C)nc(N)nc1NCc1ccc(CN(C)C)cc1	95362293	JCWLSNCXGHDTMS-UHFFFAOYSA-N	299.422	2.603	0	50	CFAA	
CCCc1ccc([C@@H](C)NC(=O)c2cnc(NC)nc2)cc1	97745124	SFUYZAJZHWZIGE-GFCCVEGCSA-N	298.390	2.962	0	50	CFAA	
Cn1ncc(C(=O)NC[C@@H]2C[C@H]2c2ccccc2)c1Cl	295668403	UCRKNCWVRDSRHT-RYUDHWBXSA-N	289.766	2.607	0	50	CFAA	
Cc1ccn2cc(CN(C)C3CCSCC3)nc2c1	244884384	YLMAKROFQYGKIZ-UHFFFAOYSA-N	275.421	2.970	0	50	CFAA	
CC1(C)CNCc2cnn(-c3ccccc3F)c2C1	536948716	HEKHQVAJYPJRSJ-UHFFFAOYSA-N	259.328	2.683	0	50	CFAA	
CC(C)c1noc([C@@H](C)NC(=O)c2ccc(Cl)cn2)n1	299795151	MHQZQQOMCSZPIR-MRVPVSSYSA-N	294.742	2.732	0	50	CFAA	
CC(C)c1nc(CN2CCCCC2)n(-c2ccncc2)n1	822279793	PEXZORUOJQLWIT-UHFFFAOYSA-N	285.395	2.772	0	50	CFAA	
CC(C)Cc1c(Cl)nc2c(F)cccn2c1=O	725245488	UDYAMXKYHHMQID-UHFFFAOYSA-N	254.692	2.686	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2)C[C@H]1NCc1cncs1	241144935	JUFNGTKQIAXQNF-CZUORRHYSA-N	287.432	2.753	0	50	CFAA	
Clc1cccc(-c2noc(CN3CCCC3)n2)c1	14963267	PHFDPXLFTGYXSN-UHFFFAOYSA-N	263.728	2.986	0	50	CFAA	
CCCC(=O)Nc1ccc(C)c(NC(=O)[C@@H](C)OC)c1	952965779	AKRVUIXLZGEBBR-LLVKDONJSA-N	278.352	2.707	0	50	CFAA	
C[C@@H]1C[C@@H](C)[C@@H](C(=O)Nc2nnc(C(C)(C)C)s2)O1	407963568	IDWIUQXUAVRXRR-HLTSFMKQSA-N	283.397	2.588	0	50	CFAA	
CC[C@]1(C(=O)OC)CCCN(C(=O)OC(C)(C)C)C1	90513040	HZCODVOTFNOVHS-AWEZNQCLSA-N	271.357	2.587	0	50	CFAA	in-vitro
COCc1cc(N2CC(C)(C)[C@H]2c2cccnc2)ncn1	644131922	PAPKMIHIQFKTTL-OAHLLOKOSA-N	284.363	2.606	0	50	CFAA	
Cc1ccc(CNC[C@@H]2CC[C@H](O)C2)cc1Cl	195451115	VPHYCYZOQVJNSP-YPMHNXCESA-N	253.773	2.899	0	50	CFAA	
Cc1nn(C)c(C)c1CNc1ccc2ccnc(O)c2c1	569474158	AKCCXHDZSSFBDB-UHFFFAOYSA-N	282.347	2.903	0	50	CFAA	
O=C1NCCCc2nc(Nc3ccccc3)sc21	377463	AAXWYZNDRJAVHX-UHFFFAOYSA-N	259.334	2.563	0	50	CFAA	
CCN1CCC[C@H]1CN(CCOC)Cc1ccccc1F	1506425370	ALUKWRPYPQYPSI-INIZCTEOSA-N	294.414	2.758	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)C1CCOCC1	1529101860	PCJGQMHYWJGKEP-UHFFFAOYSA-N	265.357	2.609	0	50	CFAA	
CN(C)CCCNC(=O)c1c(Cl)cccc1Cl	2932232	LGFQYTQJYHEYMM-UHFFFAOYSA-N	275.179	2.675	0	50	CFAA	
Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(Cl)cc12	4486560	JJHFERMEGVVNTF-UHFFFAOYSA-N	292.766	2.782	0	50	CFAA	
CC(C)Cc1ccc([C@@H](C)C(=O)OC[C@H](C)O)cc1	792076125	VUCGZWWOXKSFFZ-QWHCGFSZSA-N	264.365	2.913	0	50	CFAA	
C=CC(=O)Nc1c(OC)cccc1OC(F)(F)F	1262556642	XKZZJXYIXDJGLS-UHFFFAOYSA-N	261.199	2.718	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccc(C)cc2)CC1	6741276	FOILKIKHUYONQH-UHFFFAOYSA-N	261.369	2.555	0	50	CFAA	
CCc1ccc(CN2C[C@@H]3CCCN3C(=O)[C@H]2C)s1	1772818511	SMLLRDGIPSDOKP-NEPJUHHUSA-N	278.421	2.506	0	50	CFAA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NC1CC1	12380572	LJJDDOSDTXGESD-LLVKDONJSA-N	255.317	2.886	0	50	CFAA	
O=C1CCCN1CCCNCc1cccc2ccccc12	13727407	UQWWEHSFIOBPKR-UHFFFAOYSA-N	282.387	2.942	0	50	CFAA	
CN(Cc1nc2ccc(F)cc2[nH]1)C[C@@H]1CCCCN1C	19782191	QNLZXRSAUUDBRH-ZDUSSCGKSA-N	290.386	2.618	0	50	CFAA	
CCc1nnc2sc(/C=C/c3ccccc3OC)nn12	4487514	FTLYAKOWADKVKH-CMDGGOBGSA-N	286.360	2.927	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](NC1Cc3ccccc3C1)CCC2	1857670014	KXVDTUNJAATWHH-INIZCTEOSA-N	281.403	2.863	0	50	CFAA	
Cc1nn(CCO)c(NCc2sccc2Cl)c1C	225611780	DKNJOHXDMJDCJP-UHFFFAOYSA-N	285.800	2.819	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)ccc1C(=O)O	120407142	FJHOGEPUFKGPRZ-LSDHHAIUSA-N	296.326	2.830	0	50	CFAA	
CC[C@@H]1CN(c2ncnc3sccc23)CC[C@]1(C)O	248137720	ARRIFLIHQLZUPW-YGRLFVJLSA-N	277.393	2.679	0	50	CFAA	
Cc1cnccc1CCNCCc1ccc([N+](=O)[O-])cc1	397539055	SXANPLQXUDTUAO-UHFFFAOYSA-N	285.347	2.673	0	50	CFAA	
Cc1ccc(NC(=O)c2cc(CC[C@@H](C)O)on2)cc1	901393668	AZUUAAWBZCRQRE-LLVKDONJSA-N	274.320	2.549	0	50	CFAA	
CCC[C@H](O)C(=O)Nc1cccc(SC(=O)N(C)C)c1	932404042	IZSRMORHDSDSAQ-LBPRGKRZSA-N	296.392	2.560	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C(=O)O)CC2(CCCC2)C1	1857779964	MMOQBNCKBHBLPX-UHFFFAOYSA-N	269.341	2.689	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)Nc1ccc(O)cc1C(N)=O	952882534	MVXSHPIKTSZKCM-MNOVXSKESA-N	290.363	2.646	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)C[C@H]2CCCC(F)(F)C2)C1	1875290218	GXQHSVJGVFAOPW-MNOVXSKESA-N	289.322	2.525	0	50	CFAA	
C[C@@H](O)Cn1cnc(-c2ccccc2)c1CC[C@H]1CCO1	1875269253	PMINQDVBVJSWJG-HIFRSBDPSA-N	286.375	2.652	0	50	CFAA	
C=CC(=O)N(C[C@H](C)N(C)C)c1c(C)cccc1C	1875375037	ORZKQNNUFVUZNJ-AWEZNQCLSA-N	260.381	2.773	0	50	CFAA	
CCn1ncc(-c2nc(-c3csc(C(C)C)n3)no2)n1	888101968	SUMLDHPYSLXHPQ-UHFFFAOYSA-N	290.352	2.595	0	50	CFAA	
Cc1cc(N[C@@H](C(N)=O)c2ccccc2)nc(C2CCC2)n1	891649714	WDZPBDOLKOWBNE-OAHLLOKOSA-N	296.374	2.691	0	50	CFAA	
NC(=O)[C@@H]1CCC[C@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1	249285188	PAZDUNOFRLQDLK-WYUUTHIRSA-N	292.345	2.741	0	50	CFAA	
O=C(c1cccs1)N1CCN(C2CCCCC2)CC1	54992076	IZZAGKNTQPKPAT-UHFFFAOYSA-N	278.421	2.839	0	50	CFAA	
Cc1cc(CN2CCC[C@@H](C)[C@@H]2C(=O)O)cc(C)c1O	424413884	GKFWOAHXGBUEMJ-QMTHXVAHSA-N	277.364	2.694	0	50	CFAA	
CC1(C)CN([C@@H]2CCN(Cc3cc(C4CCC4)n[nH]3)C2)C1	2325792158	GZJKZRZDLXEAFY-OAHLLOKOSA-N	288.439	2.593	0	50	CFAA	
Cc1cnc(NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)s1	109288	IIENKKXWWBLWRR-YMTOWFKASA-N	296.392	2.917	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1C	397090	ZHCLVNMGQNCONS-STQMWFEESA-N	262.353	2.945	0	50	CFAA	
Cn1ccnc1C(=O)c1ccccc1C(=O)c1ccccc1	758779	SSRBMAKBKFSMMT-UHFFFAOYSA-N	290.322	2.882	0	50	CFAA	
CCCCOc1ccc([C@@](C)(N)CC(=O)O)cc1	2469626	FQKDURCKXYFUDK-AWEZNQCLSA-N	251.326	2.514	0	50	CFAA	biogenic
COc1ccc(OCC(=O)NCCCc2ccccc2)cc1	2824503	MAMOHYOSZFVVBV-UHFFFAOYSA-N	299.370	2.823	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2cccs2)cc1	2935666	KZIMIWWLYIDNIJ-UHFFFAOYSA-N	269.347	2.558	0	50	CFAA	
CCCCOCCCNC(=O)c1ccc(NC(C)=O)cc1	2989480	YRDYFBHQVLDZFF-UHFFFAOYSA-N	292.379	2.582	0	50	CFAA	
O=C(Cc1ccccc1Cl)NCc1cccnc1	4750350	FHHYJFDESFRWLW-UHFFFAOYSA-N	260.724	2.594	0	50	CFAA	
CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCCCCC1	4853715	HUJVUBMSWMXCTH-SSZFMOIBSA-N	286.375	2.566	0	50	CFAA	
CCN1CCC[C@H]1CNC(=O)c1cccc(Cl)c1	4866617	GHGMBMMNNBAQKX-ZDUSSCGKSA-N	266.772	2.554	0	50	CFAA	
CCn1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)n1	6742371	OIRDLPFJFPOWLC-UHFFFAOYSA-N	279.727	2.817	0	50	CFAA	
CCn1cc(NC(=O)c2coc3ccccc23)ccc1=O	113031673	GHYMQMBBLSBSGM-UHFFFAOYSA-N	282.299	2.867	0	50	CFAA	
CCCN(C)CCC(=O)N[C@@H]1CCCC[C@H]1C(F)(F)F	248001950	OBJGQKDFHUGAFB-VXGBXAGGSA-N	294.361	2.956	0	50	CFAA	
C[C@@H](O)c1cccc(-n2ccnc2-c2cccnc2)c1	65494325	CXEIDCVVHAABML-GFCCVEGCSA-N	265.316	2.988	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3ncccc3c1)[C@H]1C=C[C@H]2C1	170624150	NYXNDEXQQNVIMM-APYUEPQZSA-N	290.322	2.546	0	50	CFAA	
COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N)cc1	32133186	HLUQXCJRLMGIAJ-NSHDSACASA-N	286.331	2.773	0	50	CFAA	
CC[S@](=O)[C@@H]1CCC[C@@H](NCc2ccc(C)o2)C1	229857492	RVVBSQPSERVZQA-DFHBCGBQSA-N	269.410	2.757	0	50	CFAA	
CC(C)C[C@@H](CN)NC(=O)c1csc(-c2ccoc2)n1	155574012	HJQLBNIWXRXDJP-NSHDSACASA-N	293.392	2.506	0	50	CFAA	
COC(=O)c1cc(Br)c2oc(C)nc2c1	260988453	YIRUCCYRNSCUCU-UHFFFAOYSA-N	270.082	2.685	0	50	CFAA	
Cc1cc(N(C)CC[C@H](O)c2ccccc2)n2nccc2n1	72422927	CCUVXOSMYPXLNO-HNNXBMFYSA-N	296.374	2.598	0	50	CFAA	
COC(=O)c1ccc(I)cc1Cl	36532957	GXZQAHOVNZHGFE-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	
C[C@@]1(NC(=O)c2cc3ccccc3o2)CCCOC1	335889087	BJDXQGJGLNAVQS-OAHLLOKOSA-N	259.305	2.732	0	50	CFAA	
O=C(O)CCC1(CCC(=O)O)CCc2ccccc2C1=O	71772071	MOGCSEHNUALSOJ-UHFFFAOYSA-N	290.315	2.532	0	50	CFAA	
CCCN(CCN1CCCC1)C(=O)c1ccncc1Cl	287472154	SMSXKUOPCOMYQS-UHFFFAOYSA-N	295.814	2.683	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2cnc3nnc(C)n3c2)c1	426484848	RHNGDOYSINWOGY-JTQLQIEISA-N	268.320	2.807	0	50	CFAA	
Cc1cc(O)c2cccc(C(=O)N3C[C@H]4CC[C@H]3C4)c2n1	426428257	JAPUXYMISWUSNI-RYUDHWBXSA-N	282.343	2.873	0	50	CFAA	
COCC1(NC(=O)c2cccc3cccnc23)CCCC1	426408897	GABBVYLPQUTXQG-UHFFFAOYSA-N	284.359	2.924	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(c2nc(CO)cs2)C1	91416671	KAWDSEUNEZMAQY-HNNXBMFYSA-N	296.436	2.571	0	50	CFAA	
O=C(NC1(c2cc(F)cc(F)c2)CC1)[C@@H]1CC12CC2	97413275	PFKMTFHPOCFLNZ-LBPRGKRZSA-N	263.287	2.870	0	50	CFAA	
Cc1[nH]nc(CN2CCC[C@@](CO)(CC(C)C)C2)c1Cl	97660479	GKKWMIPCNBPFQQ-OAHLLOKOSA-N	299.846	2.992	0	50	CFAA	
O=C1OCCN1Cc1cc(C(F)(F)F)ccc1F	95529876	LQNHTZNZDKHWPK-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1nnc(-c2ccccc2)o1	95526581	PGMSTWCXFDJORL-GFCCVEGCSA-N	287.319	2.713	0	50	CFAA	
CC(C)c1cc(CN2CC[C@@](O)(C3CC3)[C@H](C)C2)on1	92107197	HTJIJCUPEFGIJT-WBMJQRKESA-N	278.396	2.781	0	50	CFAA	
Cc1ccc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1	239184783	QZFRPGHLHCMAMA-PQTQVYOHSA-N	293.366	2.861	0	50	CFAA	
NCc1ccccc1C[C@@H]1COc2ccccc2C1	91548036	NANSRCPFPAXLLI-ZDUSSCGKSA-N	253.345	2.939	0	50	CFAA	
CCc1cc([C@@H](C)NC(=O)c2cn3cc(C)ccc3n2)on1	91713691	DVTUNXXAYAFUSC-LLVKDONJSA-N	298.346	2.684	0	50	CFAA	
COc1cccc2c1OCCCN(C[C@H]1CCCOC1)C2	244626696	FQRUMEBZVCWSKF-CQSZACIVSA-N	291.391	2.706	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H]3CCC(=O)c4cccc2c43)on1	183876787	RHPVPVMRNNCDRE-JTQLQIEISA-N	282.299	2.704	0	50	CFAA	
C[C@H](C(=O)N1CC=C(c2ccc(F)cc2)CC1)n1cccn1	298243428	QMKALJFAIGTKMC-CYBMUJFWSA-N	299.349	2.899	0	50	CFAA	
Cc1ccc(NCCCNC2CSCCSC2)nc1	825195245	GJQJETIJTULNTO-UHFFFAOYSA-N	297.493	2.630	0	50	CFAA	
COc1cc(COC(=O)CCSc2ccccc2)on1	585135990	LHUYIJULLJTWFT-UHFFFAOYSA-N	293.344	2.909	0	50	CFAA	
O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCC1	169981491	OCCHPAQFKIZPGP-UHFFFAOYSA-N	297.236	2.601	0	50	CFAA	
COc1ccc([C@@H](C)C(=O)N2CCC[C@@H]2c2ccn[nH]2)cc1	279284993	XZDNRUPARWOJEO-MLGOLLRUSA-N	299.374	2.886	0	50	CFAA	
Cc1cccc(C2(CN[C@@H](C)c3nnnn3C)CCCC2)c1	189813594	CEQSKTACHUCJAS-AWEZNQCLSA-N	299.422	2.681	0	50	CFAA	
C[C@H](NC(=O)c1ccc(F)nc1)c1ccccc1N(C)C	585089643	VLHSMUPMIDZMLU-NSHDSACASA-N	287.338	2.778	0	50	CFAA	
CN(CCSCN1CCCCC1=O)Cc1ccccc1	193624139	REKLYJFVGZLRHZ-UHFFFAOYSA-N	292.448	2.822	0	50	CFAA	
NCCCC(=O)N1CCC[C@@H]1[C@@H]1CCCc2ccccc21	195542482	YCEHFSADVDDUHS-IAGOWNOFSA-N	286.419	2.836	0	50	CFAA	
CCCc1nc(C)cc(NCc2cccc(CO)c2)n1	1506422616	DQUQYCLPJJBPAB-UHFFFAOYSA-N	271.364	2.842	0	50	CFAA	
CO[C@@H](CNc1ncc(C)c(N(C)C)n1)c1cccs1	1529112573	NERSNPQSLBLRED-NSHDSACASA-N	292.408	2.712	0	50	CFAA	
Cc1nc2cc(-c3cnn(C)c3C(=O)O)ccc2s1	1875248020	URATWRWMXBJQOJ-UHFFFAOYSA-N	273.317	2.703	0	50	CFAA	
Brc1cc2c(cc1Br)OCCO2	3850579	FTSJTAIEXFMURW-UHFFFAOYSA-N	293.942	2.983	0	50	CFAA	biogenic,in-vitro
Cn1ncc2c1N(C(=O)c1ccc(Cl)cc1)CCC2	1875322942	PGXVMVINLLDYMG-UHFFFAOYSA-N	275.739	2.667	0	50	CFAA	
CC1(C)[C@H](C(=O)Nc2nccs2)CC[C@@]1(C)C(=O)O	4661075	BBXZKNURCHZUAR-SDBXPKJASA-N	282.365	2.609	0	50	CFAA	
CCCCc1ccc(NC(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)cc1	1772819048	OKWMFSVQFLTFRC-VNQPRFMTSA-N	288.391	2.874	0	50	CFAA	
COc1ccc(COCn2nnc3ccccc32)cc1	5359893	LJWVPQYWFFCUAX-UHFFFAOYSA-N	269.304	2.614	0	50	CFAA	
COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	5068141	IRKMOAWZRZMSCU-UHFFFAOYSA-N	281.109	2.626	0	50	CFAA	
COc1ccc(OC)c([C@@H](C)NC(=O)c2cccnc2)c1	12383671	ATFQTXZQPPKBPT-LLVKDONJSA-N	286.331	2.590	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1	13631402	ZGUOLMRGJFEMCF-UHFFFAOYSA-N	282.343	2.997	0	50	CFAA	
CCCCn1nc([C@H](C)O)nc1-c1nc2ccccn2c1C	1857670262	DPLJYXUPPIUQAG-LBPRGKRZSA-N	299.378	2.755	0	50	CFAA	
c1cc(-c2nccn2CCc2cscn2)ccn1	1857722622	KHECFOOFCPNQFS-UHFFFAOYSA-N	256.334	2.644	0	50	CFAA	
Cc1nc(CN2CC(O)(c3ccc(Cl)cc3)C2)c(C)o1	852019595	AEXPBSMRAFCUHU-UHFFFAOYSA-N	292.766	2.648	0	50	CFAA	
Cn1cncc1CC(=O)N1CC(C)(C)[C@H]1c1ccccc1	952887973	IHWRPKRRABHWHT-MRXNPFEDSA-N	283.375	2.572	0	50	CFAA	
Cc1nnc(C[C@@H]2CC[C@H](Nc3ncc(Cl)cn3)C2)o1	952891073	VMGWAZYACIEINE-KOLCDFICSA-N	293.758	2.645	0	50	CFAA	
COc1cnccc1C(=O)N1CCC[C@H]1c1nccs1	1875268164	CBZUAGZFCPSYLE-NSHDSACASA-N	289.360	2.524	0	50	CFAA	
COc1cc2ccncc2cc1OC[C@H]1C[N@]1C1CCC1	1875380607	UARDPZQBTQBGEH-DNVCBOLYSA-N	284.359	2.859	0	50	CFAA	
C[C@@H](C[C@@H](C)SC1CCCCC1)NC1(C(N)=O)CC1	888096122	LBSBOZJHQQJHOI-NWDGAFQWSA-N	284.469	2.827	0	50	CFAA	
COCc1nccc(NC[C@H]2CCN(c3ccccc3)C2)n1	891795162	CJDMGKZRUYXFHM-CQSZACIVSA-N	298.390	2.561	0	50	CFAA	
C[C@H](NC(=O)c1nc[nH]c1C(F)(F)F)c1ccoc1	1775988053	PSCJYLQAYVNCMJ-LURJTMIESA-N	273.214	2.513	0	50	CFAA	
CC(C)c1nnsc1CN(C)C[C@@H]1CCCCO1	252501952	UMKVNBHAYJSORO-NSHDSACASA-N	269.414	2.662	0	50	CFAA	
CCOc1ccnc(NCC2(N(C)C)CCCCC2)n1	823399322	XELXDOFDNFNJOA-UHFFFAOYSA-N	278.400	2.552	0	50	CFAA	
O=C1CCN(C(=O)CCCc2ccccn2)C2(CCC2)C1	891833276	ZAQPWLDAPHGGMA-UHFFFAOYSA-N	286.375	2.519	0	50	CFAA	
COc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1	117030	NVKQYRYUTSGRIY-UHFFFAOYSA-N	296.370	2.658	0	50	CFAA	
COC[C@@H](C)NCc1ccccc1Br	293019	LNIRWCQAYSWNPP-SECBINFHSA-N	258.159	2.574	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	342905	FUCMAJQSOTWQLL-GFCCVEGCSA-N	298.317	2.817	0	50	CFAA	
Cc1nc2sc3c(c2c(=O)n1N)CC[C@@H](C(C)(C)C)C3	390120	IZMZLEDEZDKPJV-SECBINFHSA-N	291.420	2.631	0	50	CFAA	
c1ccc(CCc2nc(-c3ccncc3)no2)cc1	442999	NFBFHGIKPMVURS-UHFFFAOYSA-N	251.289	2.917	0	50	CFAA	
Cc1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1	466713	DIVDYEDZNBPAAI-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	1187031	CRYDVKASIYLFRN-UHFFFAOYSA-N	293.188	2.967	0	50	CFAA	
O=C1C[C@H](c2ccccc2)CN1C(=O)c1ccc(F)cc1	2996402	GXHDXMOSLVKYAM-AWEZNQCLSA-N	283.302	2.982	0	50	CFAA	
COc1ccccc1OCCNC(=O)c1ccccc1C	4197150	DUSZDGQHOMBQHX-UHFFFAOYSA-N	285.343	2.812	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)NCc2ccncc2)cc1C	4973690	ZDGCSKKXYSKJNN-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
CCN(CC)c1ccc(CNC(=O)NC(C)(C)C)cn1	133679511	KUTNQJSXIFOOBD-UHFFFAOYSA-N	278.400	2.526	0	50	CFAA	
CC(=O)[C@@H]1C[C@H](Cc2nc(C3CCOCC3)no2)C1(C)C	350519412	XRICGSQMFQUZQC-OLZOCXBDSA-N	292.379	2.757	0	50	CFAA	
CCn1cc(C(=O)NC2(c3nccs3)CCCC2)cn1	116101659	GRCFOLUEYLVEPL-UHFFFAOYSA-N	290.392	2.559	0	50	CFAA	
O=C(C1CC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	67654103	GCYRWIGUIXPLLK-ZWKOTPCHSA-N	295.382	2.927	0	50	CFAA	
COc1cccc2c(C)cc(N3CCC[C@H](O)C3)nc12	23634188	QNMAWIZASAJVSB-LBPRGKRZSA-N	272.348	2.513	0	50	CFAA	
COc1ccc(NC(=O)c2c[nH]nc2-c2ccccn2)cc1	351554659	DBCGLQMBYUIEOJ-UHFFFAOYSA-N	294.314	2.733	0	50	CFAA	
O=C(C[C@@H]1CCOc2ccccc21)N=c1cc(C2CC2)[nH][nH]1	329493546	CVKNGYINOQDSHY-LBPRGKRZSA-N	297.358	2.604	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)c2ccc(N)cc2C1=O	20244322	ACNPRUWGCPVPSN-SNVBAGLBSA-N	266.300	2.626	0	50	CFAA	
O=C(Cc1cccs1)NCCCOC1CCCC1	61260902	BIJKRSKNPQYVCA-UHFFFAOYSA-N	267.394	2.756	0	50	CFAA	
CC(C)[C@@H]1CCCC[C@H]1NC(=O)N(C)C[C@H]1CCN(C)C1	252668727	FKMNKGLAXVPNMQ-HRCADAONSA-N	295.471	2.794	0	50	CFAA	
Cc1ccc2oc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)c(C)c2c1	1074637259	RBHAPCGFZRJOSJ-NJZAAPMLSA-N	285.343	2.957	0	50	CFAA	
CC(C)(CCC(=O)O)NC(=O)c1cccc(F)c1Cl	147265235	BCDRNKSQLYLJEO-UHFFFAOYSA-N	287.718	2.852	0	50	CFAA	
CC[C@@]1(C)OC(=O)N(Nc2ccc(C)cc2)[C@]1(C)O	1426347	URQNKDOTXOSCMR-ZIAGYGMSSA-N	264.325	2.651	0	50	CFAA	
NCCc1ccc(C(=O)N2CCC[C@H]2c2cccnc2)cc1	316078690	ZHLURQXRWKVUBU-KRWDZBQOSA-N	295.386	2.560	0	50	CFAA	
CC(C)(C)NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2	4727616	MNRHMKRDCKPPJC-UHFFFAOYSA-N	294.464	2.992	0	50	CFAA	
CC(=O)c1cc(CN(C)CC2(CO)CCCC2)cs1	216117176	QLGWDTUJXIYBPA-UHFFFAOYSA-N	281.421	2.935	0	50	CFAA	
Fc1c(Cl)cccc1Cn1cnc(C2CC2)n1	335595442	GPNRRIJZIXZPII-UHFFFAOYSA-N	251.692	2.996	0	50	CFAA	
COc1ccc(OCCN2CC[C@@]3(CCCOC3)C2)cc1	367053355	FGCHNOXCMRBALA-KRWDZBQOSA-N	291.391	2.577	0	50	CFAA	
C[C@@]12CCN(C(=O)c3snnc3C3CC3)C[C@@H]1C2(F)F	335950828	FZLCVGOPLFSXMA-QPUJVOFHSA-N	299.346	2.533	0	50	CFAA	
O=C1N2CCN=C2c2ccccc2N1Cc1ccccc1	39375962	WFEXVPJJYLCVOJ-UHFFFAOYSA-N	277.327	2.889	0	50	CFAA	
Cc1ccc(C(N)=O)cc1NC(=O)NC(C)(C)C1CCC1	454623097	CCRWLOKYZQXYAI-UHFFFAOYSA-N	289.379	2.794	0	50	CFAA	
CCCCc1ccc(C(=O)NC[C@H]2CCOC2)cc1	41371865	GKWGYPZXWGCHKD-CQSZACIVSA-N	261.365	2.796	0	50	CFAA	
CCOC(=O)c1oc2cc(Br)ccc2c1N	85224184	OJAYNCRLFMCJIQ-UHFFFAOYSA-N	284.109	2.954	0	50	CFAA	
Cn1ccnc1CN[C@]1(C)CCCc2ccccc21	335035375	OKFXSPQRBKBEND-MRXNPFEDSA-N	255.365	2.761	0	50	CFAA	
Cc1ccncc1-c1ccc(C(=O)N[C@H]2CC[C@@H](N)C2)cc1	426525860	IEUGRWJAHWHZMZ-CVEARBPZSA-N	295.386	2.667	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	239046432	FRCLOZINLLEPFJ-QTZPLXLNSA-N	299.370	2.711	0	50	CFAA	
Cc1ccc(C(C)(C)NC(=O)N2CCCC[C@@H]2CO)cc1	426604263	IUMPKBVKQRYVQL-OAHLLOKOSA-N	290.407	2.787	0	50	CFAA	
CCCc1cc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)cs1	91390712	BMVFKYUNDIFHIP-KGLIPLIRSA-N	278.421	2.510	0	50	CFAA	
CC[C@@H](NC(=O)C(C)(C)COC)c1ccc(O)cc1	97815010	AOIHUERIWFIYOH-CYBMUJFWSA-N	265.353	2.632	0	50	CFAA	
Cc1ccc2[nH]c(-c3nc(-c4cccnn4)no3)cc2c1	91650999	SHPGLFJVMWIPJD-UHFFFAOYSA-N	277.287	2.983	0	50	CFAA	
Fc1cc(Br)cc(F)c1N1CCOCC1	95742848	SCOXKNUXXYBFHW-UHFFFAOYSA-N	278.096	2.564	0	50	CFAA	
COc1ccc(-c2cn(C[C@@H]3CCCCO3)nn2)c(C)c1	91587298	NCNQUBHHAURAHI-AWEZNQCLSA-N	287.363	2.831	0	50	CFAA	
Cc1ccc(Cl)c(-c2cnn([C@H](C)C(N)=O)c2)c1	96138987	CFZMRIJWAUJQSY-SECBINFHSA-N	263.728	2.558	0	50	CFAA	
Cc1nc(CN(C)Cc2cncn2C2CCCCC2)no1	240825098	QMTZUVRAHUDJEY-UHFFFAOYSA-N	289.383	2.712	0	50	CFAA	
CC(C)N1C[C@H](Nc2ccnc3ccccc23)CC1=O	264681787	USICZPSPTXFWCP-GFCCVEGCSA-N	269.348	2.656	0	50	CFAA	
Cc1cc(CN[C@H](C)CN2CCCCC2)cnc1C	584888303	USTSLTXPUBRTOW-CQSZACIVSA-N	261.413	2.662	0	50	CFAA	
Cc1nn(C)cc1[C@H](C)NC(=O)c1cc2c(o1)CCCC2	1548525607	VHMRSJWHSCXJEL-JTQLQIEISA-N	287.363	2.691	0	50	CFAA	
NC(=O)c1cccc(CNc2cccc(C(F)(F)F)n2)c1	301106653	ITXMBSJREJZXRG-UHFFFAOYSA-N	295.264	2.811	0	50	CFAA	
Cc1csc(CNc2cccnc2-n2cccn2)n1	169006697	DRSHZDPMGSCURD-UHFFFAOYSA-N	271.349	2.644	0	50	CFAA	
C[C@@H](NCc1ccc(CO)cc1)[C@@H](c1ccccc1)N(C)C	585117573	LYWDZPVSJTZQPQ-BEFAXECRSA-N	298.430	2.960	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)Nc2ccc[n+]([O-])c2)CC(C)(C)C1	585130940	GPXQAAQZBOWHQU-VXGBXAGGSA-N	262.353	2.721	0	50	CFAA	
C[C@H](NCc1ccns1)[C@H](c1ccccc1)N(C)C	585117776	WJNMCDGBJXWADE-SWLSCSKDSA-N	275.421	2.924	0	50	CFAA	
CCOc1ccc(-c2cn([C@@H](C)C(C)C)nn2)cn1	641188708	YNDVRIVKUSZLMU-NSHDSACASA-N	260.341	2.956	0	50	CFAA	
COc1cccc(OCCN2CC[C@@H](c3ccccn3)C2)c1	799190624	RYTVQHNGAVOOGD-OAHLLOKOSA-N	298.386	2.959	0	50	CFAA	
Oc1cc(N2CCC(OCc3ccccc3)CC2)ccn1	1875286023	ARUQDKJGEIUHDJ-UHFFFAOYSA-N	284.359	2.973	0	50	CFAA	
CCN(Cc1ccccc1Cl)[C@H](C)CS(C)(=O)=O	112618628	WRNYJNGODPEUPE-LLVKDONJSA-N	289.828	2.595	0	50	CFAA	
c1ccc(C[C@@H]2Cc3nnc(C4CCC4)n3C2)cc1	1800413576	ITRYAESNKQGIRB-CYBMUJFWSA-N	253.349	2.961	0	50	CFAA	
O=S(=O)(c1ccccc1)n1ccc2cc(Cl)cnc21	14401047	BKKBVYRYQZHHTM-UHFFFAOYSA-N	292.747	2.927	0	50	CFAA	in-vitro
Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2C[C@]2(C)C1	1772806633	ZNDBOVBMSKXOTO-XHDPSFHLSA-N	279.767	2.896	0	50	CFAA	
OC1([C@@H]2CCCN2Cc2cccc3cc[nH]c23)CC1	1772813585	IMTZJYUENOOXPD-AWEZNQCLSA-N	256.349	2.657	0	50	CFAA	
CCCCNC(=S)SCn1nnc2ccccc21	5309238	YQCKAYGJSWFRJX-UHFFFAOYSA-N	280.422	2.797	0	50	CFAA	
CCNc1nc(NCc2ccccc2)nc(=S)[nH]1	5905257	KHAUDILLRSJLIG-UHFFFAOYSA-N	261.354	2.578	0	50	CFAA	
Cc1sc(NC(=O)CC(C)(C)C)c(C(N)=O)c1C	13327560	JYHIIJIFXOWYEV-UHFFFAOYSA-N	268.382	2.839	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)c2cc3ccccc3oc2=O)C1	16039551	KETSVDDDHPUALS-TXEJJXNPSA-N	285.343	2.911	0	50	CFAA	
CON(C)C(=O)c1cc(Cl)c(Br)cc1F	169800084	YZEMGRZOTFQTIB-UHFFFAOYSA-N	296.523	2.875	0	50	CFAA	
O=C(Nc1cccnc1)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21	623365162	HDNOVOGVAORXBW-RBSFLKMASA-N	250.301	2.606	0	50	CFAA	
C[C@@H]1CN(Cc2nc(-c3ccccc3)no2)Cc2c[nH]nc21	931455604	ODCQRKXWHPTJEQ-LLVKDONJSA-N	295.346	2.579	0	50	CFAA	
O=C(Nc1ccc([C@H](O)C(F)(F)F)cc1)C1(F)CC1	869895906	USQKEISNKUCHOR-VIFPVBQESA-N	277.217	2.723	0	50	CFAA	
C[C@@H](CCc1ccncc1)NC(=O)Nc1ccccn1	1875368931	HHTFMCJRNOVGGD-LBPRGKRZSA-N	270.336	2.619	0	50	CFAA	
O=C(NCC1[C@H]2CC[C@H]12)c1cc2c(cc1O)CCCC2	1875308042	QNCQRDPFVHNGJA-STQMWFEESA-N	271.360	2.657	0	50	CFAA	
CC(C)c1ccc([C@@H](CO)NC(=O)NC2[C@@H](C)[C@@H]2C)cc1	1875353755	FPRTWBZCZAWRCH-SLEUVZQESA-N	290.407	2.797	0	50	CFAA	
Cc1c(C2CC2)n(C(=O)[C@H](C)c2ccccc2)[nH]c1=N	1875342432	QWJAFTDPUZEWBV-SNVBAGLBSA-N	269.348	2.925	0	50	CFAA	
CCc1nc([C@@H](C)OC(=O)c2ccc(C)cc2F)n[nH]1	888101117	GMZWZXDIXYVBMI-SECBINFHSA-N	277.299	2.733	0	50	CFAA	
O=C(c1ccc2nc[nH]c2c1F)N1CCCCCC1	895428700	SVPYSMWBGXHYAU-UHFFFAOYSA-N	261.300	2.718	0	50	CFAA	
Cc1ccc(F)c2oc(C(=O)NC[C@H]3CCOC3)cc12	1774365556	SXFGYHKILAOPRQ-SNVBAGLBSA-N	277.295	2.647	0	50	CFAA	
Cc1n[nH]c(N)c1-c1cccc(Br)c1	37504468	ZKGMEKBNNPAEPX-UHFFFAOYSA-N	252.115	2.730	0	50	CFAA	in-vitro
COc1ccsc1C(=O)N1CCCC[C@@H]1CCC(=O)O	161922785	PJRXVQBVHMYPIO-SNVBAGLBSA-N	297.376	2.616	0	50	CFAA	
CC(C)NC(=O)c1ccc(NC(=O)c2ccoc2)cc1	48825938	DXYIVKBCYXDFRX-UHFFFAOYSA-N	272.304	2.670	0	50	CFAA	
Cc1nc([C@H]2CCCCN2Cc2ncccc2C)n[nH]1	408473307	GVFQCQLXTCYFKS-CQSZACIVSA-N	271.368	2.544	0	50	CFAA	
Cc1nc(C)c(C(=O)O)c(-c2ccc(F)cc2)c1C(=O)O	111319	LDIIUVSVCJGIBB-UHFFFAOYSA-N	289.262	2.901	0	50	CFAA	
C[C@H](c1ccc(Cl)cc1)n1cc([C@@H](O)C2CC2)nn1	849151724	KRELIRSHMFYKSW-OTYXRUKQSA-N	277.755	2.984	0	50	CFAA	
CCOc1cncc(-c2cnc3[nH]cc(CC)c3c2)n1	2325800528	PYJJPJCPTQWWGX-UHFFFAOYSA-N	268.320	2.981	0	50	CFAA	
COc1cc2c(cc1OC)C1(CCCC1)C(=O)OC2	197676	RLMZLXDUBOMHDM-UHFFFAOYSA-N	262.305	2.572	0	50	CFAA	biogenic
CCOc1ccc(C(=S)N2CCCC2)cc1OC	306172	XMNIQRGHYFBNMJ-UHFFFAOYSA-N	265.378	2.865	0	50	CFAA	
S=C(c1ccc(N2CCOCC2)cc1)N1CCCCC1	555709	MTKFCQDYIWGRDA-UHFFFAOYSA-N	290.432	2.685	0	50	CFAA	
COc1cc(NC(=O)c2cc(C)no2)c(OC)cc1Cl	6738048	JNMHXTKPNYPJFD-UHFFFAOYSA-N	296.710	2.906	0	50	CFAA	
Cc1noc(C(=O)N(C)c2ccccc2)c1Cl	6738133	OHHMUJCMDLYJCZ-UHFFFAOYSA-N	250.685	2.913	0	50	CFAA	
CCOC(=O)c1sc(-c2ccc(OC)cc2)nc1O	8729866	ATRHVRUEMXFHJB-UHFFFAOYSA-N	279.317	2.701	0	50	CFAA	
Cc1cc(C)c(OCC(=O)NCc2ccccn2)cc1C	8908648	NNSGACKQONZITK-UHFFFAOYSA-N	284.359	2.702	0	50	CFAA	
O=C([C@@H]1[C@H]2CCC[C@H]21)N(Cc1ccco1)C[C@@H]1CCCO1	245993566	MQGITDIAIITBEF-CAOSSQGBSA-N	289.375	2.833	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CNCC[S@](C)=O)o1	225395161	AUDJRKHNIMEGNV-FQEVSTJZSA-N	295.379	2.862	0	50	CFAA	
CC[C@@H](Sc1nccc(C)n1)C(=O)Nc1nccs1	9224928	UXPVXYZDNPQFMR-SECBINFHSA-N	294.405	2.751	0	50	CFAA	
O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1	117002901	IMROELKPEBZHGE-IRXDYDNUSA-N	281.355	2.987	0	50	CFAA	
CCc1cn[nH]c1C1CCN(C(=O)c2cccc(C)n2)CC1	20862702	GTLMJABNPBEEHC-UHFFFAOYSA-N	298.390	2.695	0	50	CFAA	
Cc1cc([C@H]2CCCN2C(=O)c2cc(C3CC3)on2)no1	21718725	HBMUSBNSUWIPBA-CYBMUJFWSA-N	287.319	2.826	0	50	CFAA	
CN1CCC(n2nccc2NC2Cc3ccccc3C2)CC1	23541739	BFAXJMVCBLSODY-UHFFFAOYSA-N	296.418	2.729	0	50	CFAA	
C[C@@H](c1ccccc1)n1c(O)nnc1Cc1ccc(O)cc1	67840691	VTZNGFAULDWKJN-LBPRGKRZSA-N	295.342	2.889	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CC1CCCC1	248133742	NXHJCRHOEQIQJR-HUUCEWRRSA-N	264.413	2.652	0	50	CFAA	
COc1ccc(NC(=S)NCc2ccncc2)cc1	79313	RKJQRLFXBJKEOK-UHFFFAOYSA-N	273.361	2.577	0	50	CFAA	
CCOC(=O)c1cn2c(ccc3c(C)cc(C)nc32)n1	39001531	LZSZSYUISJEVPP-UHFFFAOYSA-N	269.304	2.676	0	50	CFAA	
O=C1CC[C@@]2(CCCO2)CCN1Cc1ccccc1F	71749864	GNQQLPAJQJNZTI-INIZCTEOSA-N	277.339	2.887	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(CN(C)C)cs2)on1	214984480	AFCXEGMHHQUCBX-UHFFFAOYSA-N	279.409	2.738	0	50	CFAA	
CC(=O)c1cccc(-c2ccc(-c3nccn3C)nn2)c1	215662475	HMUKOVWMKMZRAT-UHFFFAOYSA-N	278.315	2.747	0	50	CFAA	
Cc1ccccc1C1CC(N[C@H]2CCC(=O)NC2(C)C)C1	367246561	NAOYHHALRGULFN-XUJLQICISA-N	286.419	2.888	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2cccc(O)c2C)C1	77299716	IHDJKDGVGKGHGA-AWEZNQCLSA-N	291.391	2.979	0	50	CFAA	
Brc1cnc(OC2CCCCC2)cn1	35635798	KMGKYVTXIPBAAT-UHFFFAOYSA-N	257.131	2.951	0	50	CFAA	
CC(=O)c1c(C)cccc1NC(=O)[C@H]1OCC[C@@H]1C	157975453	WPUYQVOSHAVJDJ-HZMBPMFUSA-N	261.321	2.561	0	50	CFAA	
Cc1csc([C@H]2CCCN(C(=O)c3ccncc3)C2)n1	173431639	DPWSPGBPNWEISH-ZDUSSCGKSA-N	287.388	2.866	0	50	CFAA	
Cc1cc(NC(=O)c2ccc([C@@H]3CCCN3)s2)no1	82039509	FMQUCUGZNRAOOQ-VIFPVBQESA-N	277.349	2.721	0	50	CFAA	
CC(C)c1ccc(CCCNC(=O)c2ccnnc2)cc1	131828731	HESRVRCTFARLBT-UHFFFAOYSA-N	283.375	2.963	0	50	CFAA	
CC[C@H](NC(=O)C1(c2ccccc2F)CC1)[C@H]1C[C@H](O)C1	223535031	IXWZIFZGLYAYCP-ZOWXZIJZSA-N	291.366	2.523	0	50	CFAA	
CN=c1[nH]c(C)c(-c2ccc(OC)cc2OC)s1	426420489	WESNQNAXLLCAIA-UHFFFAOYSA-N	264.350	2.599	0	50	CFAA	
O=C(Nc1cnns1)N1CCC[C@@H]1c1ccccc1	192363273	ZUVAGUUUZJSETC-LLVKDONJSA-N	274.349	2.907	0	50	CFAA	
Cc1ccc(CN(C)[C@H]2CCCNC2)c(Cl)c1	234305981	JREDBUZGRUSZKV-ZDUSSCGKSA-N	252.789	2.832	0	50	CFAA	
Cc1ccc2nc([C@H](C)Nc3ccncn3)[nH]c2c1	91416870	KIWOATVOCWZNHC-JTQLQIEISA-N	253.309	2.834	0	50	CFAA	
CCN(CCOc1cccc(Cl)c1)C(=O)[C@@H]1CCOC1	97776221	BKVXJFUKGFFTBC-GFCCVEGCSA-N	297.782	2.604	0	50	CFAA	
CC(C)(C)C[C@@H](NC(=O)CCC(=O)O)c1cccnc1	426410750	UOJQERHAMQXMBX-GFCCVEGCSA-N	278.352	2.540	0	50	CFAA	
CS[C@H](C)Cc1cn(CCc2cccs2)nn1	91563558	LCKFTDOSBXQLOB-SNVBAGLBSA-N	267.423	2.876	0	50	CFAA	
Cc1cnc(NCCN2CC[C@@H](c3ccccc3)C2)nc1	95359328	XFWLXDBRTZLKMV-MRXNPFEDSA-N	282.391	2.686	0	50	CFAA	
Cc1nc(C)c(C)c(N(C)CC[C@@H](C)N2CCCC2)n1	95369728	APQUGBJJEATAJA-GFCCVEGCSA-N	276.428	2.712	0	50	CFAA	
C[C@@H]1C=CC[C@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@@H]12	239121167	JKYGQEBBBWTAHT-JQEORGNBSA-N	291.734	2.747	0	50	CFAA	
CC(=O)N1CCC[C@H](CNc2nccc3ccccc23)C1	527992422	IAEZMDIPIAQCFD-CQSZACIVSA-N	283.375	2.905	0	50	CFAA	
CCC1=NO[C@H](CN(CC)Cc2noc(C3CCC3)n2)C1	244633093	FWJRSORYDWPKPJ-ZDUSSCGKSA-N	292.383	2.714	0	50	CFAA	
Cc1ccccc1CC1(NC(=O)C[C@H]2CCOC2)CC1	534657492	JDZJIWZTIMBUOV-CQSZACIVSA-N	273.376	2.613	0	50	CFAA	
CCOCC1(CNC(=O)c2csc(C)c2)CCC1	534642900	LIGJDPQIMSLICK-UHFFFAOYSA-N	267.394	2.993	0	50	CFAA	
Cc1ccc(CC2(NC(=O)[C@H](N)CC(C)C)CC2)cc1	299767198	HKZUDGCVWDJXRT-OAHLLOKOSA-N	274.408	2.560	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NC(=O)c1cn(C)cn1)CC(C)(C)O2	299761491	SMEHAZGHKJAEKZ-CYBMUJFWSA-N	299.374	2.761	0	50	CFAA	
CC[C@H](NC(=O)CCc1cccn1C)c1ccncc1	584898457	NOUQIBVRSYPQPR-HNNXBMFYSA-N	271.364	2.620	0	50	CFAA	
C[C@H](Cc1ccco1)NCCN[C@H](C)Cc1ccco1	670419699	SPMDNYXDURKJLL-ZIAGYGMSSA-N	276.380	2.614	0	50	CFAA	
CCC[C@H](Cn1cnc2cc(Cl)ccc2c1=O)N(C)C	584894465	JSFOGSPHANXCCA-GFCCVEGCSA-N	293.798	2.780	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1ccc(Cl)cc1	95644400	LOHPPIKSCADHAL-GHMZBOCLSA-N	253.729	2.695	0	50	CFAA	in-vitro
c1ccc2c(c1)C[C@H](c1nc(CCn3cccn3)no1)S2	170595962	XOOCEDHJNMTERT-CYBMUJFWSA-N	298.371	2.898	0	50	CFAA	
C[C@H](NC[C@@H]1CCC=CO1)[C@H]1COc2ccccc21	170089105	HRTUBQLUPPGWLW-KCQAQPDRSA-N	259.349	2.833	0	50	CFAA	
COc1ncccc1NC(=O)COC1CCC(C)CC1	280078149	ZQXRPXNDCWAJDO-UHFFFAOYSA-N	278.352	2.624	0	50	CFAA	
CCN(CCn1cccn1)c1ccc(C(F)(F)F)cn1	1149979330	QYFOZPNEOBXOPB-UHFFFAOYSA-N	284.285	2.823	0	50	CFAA	
C[C@H](CC1CC1)Nc1ccc(N2CCNC2=O)cc1	195566456	LLYFKZFXGVBANE-LLVKDONJSA-N	259.353	2.817	0	50	CFAA	
CSC1(C(=O)N[C@@H]2CC[C@@H]2c2ccccc2)CC1	598304649	IYXTYUDPRCBONA-CHWSQXEVSA-N	261.390	2.944	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)C[C@H](C)n2ccnc2)C1	577639972	XKLBVBSIEZRNGP-KBPBESRZSA-N	295.452	2.968	0	50	CFAA	
CC(C)OC(=O)CNC(=S)SCc1ccccc1	2028239	SYRDTEHXOBLFSB-UHFFFAOYSA-N	283.418	2.746	0	50	CFAA	
O=C(c1cnc2ccccc2c1)N1C[C@@H]2[C@@H](CF)[C@@H]2C1	1615050180	VPCWIWIIFRNKSO-ZSOGYDGISA-N	270.307	2.522	0	50	CFAA	
Cc1occc1C(=O)Nc1cccc(/C=C/C(=O)O)c1	268387	UPNJESAKACHFLN-AATRIKPKSA-N	271.272	2.938	0	50	CFAA	
Cc1cnc(N2CCC(c3ccncc3)CC2)nc1N(C)C	1529167317	JRAQQPAHCCMCAG-UHFFFAOYSA-N	297.406	2.630	0	50	CFAA	
CCCn1cnnc1[C@H](C)Nc1cc(C(C)C)ncn1	1704307912	MUWXHENXLXZNKJ-NSHDSACASA-N	274.372	2.775	0	50	CFAA	
COc1cccnc1-c1cn(CCCOC(C)(C)C)nn1	1875279391	ZQIFZBPMWWBJFS-UHFFFAOYSA-N	290.367	2.554	0	50	CFAA	
Cc1noc(C)c1-c1nccn1Cc1cccn2nccc12	1772806475	FQTVHLMYUYGRMK-UHFFFAOYSA-N	293.330	2.851	0	50	CFAA	
COc1ccc(Nc2nnc(-c3ccncc3)o2)cc1	5330079	LIBQBSHDWWVHHP-UHFFFAOYSA-N	268.276	2.884	0	50	CFAA	
O=c1cc(-c2ccccc2)[nH]n1-c1ccc(F)cc1	18217734	LGFJMCTWDDPMOB-UHFFFAOYSA-N	254.264	2.972	0	50	CFAA	
Nc1ccc(C(=O)NCc2ccccc2)c(Cl)c1	19394493	RBRXYCDZIUJGLW-UHFFFAOYSA-N	260.724	2.852	0	50	CFAA	
Cc1ccc(N(CC2=NCCN2)c2ccc(O)cc2)cc1	2015900	LBXLJKWLYGGOTD-UHFFFAOYSA-N	281.359	2.840	0	50	CFAA	biogenic,investigational
Cc1ccc2cccc(C(=O)N3CCCC[C@@H]3CO)c2n1	225547467	MUCIDBVDJLNKTL-CQSZACIVSA-N	284.359	2.530	0	50	CFAA	
COC(=O)Cc1cccc(NC(=O)c2occc2C)c1	119959634	BTYQIPCAMCXXRC-UHFFFAOYSA-N	273.288	2.556	0	50	CFAA	
Cc1cc2occ(CC(=O)N3CCOCC3)c2cc1Cl	4840050	YWSLJNGKSVPBOU-UHFFFAOYSA-N	293.750	2.796	0	50	CFAA	
N[C@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@H]1c1ccccc1	261746742	SSNWCEZBVVDBRS-GVDBMIGSSA-N	286.419	2.956	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)n[nH]2)c(F)c1	126166411	LHSBIFVAMSAIRE-UHFFFAOYSA-N	297.355	2.781	0	50	CFAA	
CC[C@@H](C[C@@](C)(O)CC)NCc1scnc1C	863983672	LZCILZLPBUGRDT-AAEUAGOBSA-N	256.415	2.871	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2ccccc2)cc1	10461628	ZCLCTXRFPOCQMK-UHFFFAOYSA-N	268.316	2.689	0	50	CFAA	
OCCn1cc(N[C@H]2C=CC3(CCCCC3)CC2)cn1	1875285523	PRSKWZRDUDJDMR-AWEZNQCLSA-N	275.396	2.956	0	50	CFAA	
CCN(Cc1nc(-c2cccnc2)cs1)c1cnn(C)c1	1875292698	PYVVYSOKQAPGBK-UHFFFAOYSA-N	299.403	2.965	0	50	CFAA	
C[C@H]1CC=CC[C@@H]1COC(=O)c1ccnc2[nH]ncc12	1875358456	WXGVEQDHSJRLHK-WDEREUQCSA-N	271.320	2.717	0	50	CFAA	
C[C@@H]([C@H]1CCCO1)N(C=O)Cc1ccc(Cl)cc1	1875324803	BNLINXOMZRKPEF-SMDDNHRTSA-N	267.756	2.866	0	50	CFAA	
C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O	38393195	LHFKHAVGGJJQFF-UMYNZBAMSA-N	263.381	2.898	0	50	CFAA	biogenic,in-vitro
CCS[C@@H]1CCC[C@H]1NC[C@@H](O)CC(F)(F)F	307946661	KUZSPRQCDYDUIP-IVZWLZJFSA-N	271.348	2.564	0	50	CFAA	
CCc1cnc(N[C@H]2COC3(CCCCC3)C2)nc1	95365928	VQEOCWHWWKRHHC-CYBMUJFWSA-N	261.369	2.943	0	50	CFAA	
CCOC(=O)c1cc2cc(Cl)ccc2oc1=O	73821	HDBCARVARPQBKI-UHFFFAOYSA-N	252.653	2.623	0	50	CFAA	biogenic
COC(=O)c1ccccc1NC(=O)COc1ccccc1C	408579	AYOAHWXIOQJSQX-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
COc1cccc(C(=O)Nc2ccccc2NC(C)=O)c1	457785	KTPPDNILWPDZIG-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
COc1ccc2c(c1)CN(c1ccc(C(=O)O)cc1)CO2	507825	LRWADBVKGAPFJD-UHFFFAOYSA-N	285.299	2.750	0	50	CFAA	
CCOC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(C)(F)F	846368	LEPJOEMFAWIUHB-AWEZNQCLSA-N	298.289	2.597	0	50	CFAA	
CN1CCC[C@]2(CCCN2Cc2ccc(F)c(F)c2)C1=O	2356153289	ALZPCCMSHLSEFW-INIZCTEOSA-N	294.345	2.552	0	50	CFAA	
Cn1nc(-c2ccc(C(=O)O)s2)cc1C(F)(F)F	2557720	MGYVPTDPOYVOQK-UHFFFAOYSA-N	276.239	2.866	0	50	CFAA	
CCCCNC(=O)C(=O)Nc1ccc(C(C)C)cc1	2994932	IDPWOBABHUEIDD-UHFFFAOYSA-N	262.353	2.665	0	50	CFAA	
COc1cccc(C(=O)O[C@@H]2C[C@H](C)N(C)C[C@H]2C)c1	3901928	GZVRRJMREYBBIV-TYNCELHUSA-N	277.364	2.581	0	50	CFAA	
Cc1ccc2c(c1)CCCN2C(=O)c1cc(C)on1	4804995	XUEDPRWQSGPJNA-UHFFFAOYSA-N	256.305	2.884	0	50	CFAA	
CCCc1ccc(OCCn2ccnc2)c(OC)c1	4810555	VJAVMMKVACIIGU-UHFFFAOYSA-N	260.337	2.923	0	50	CFAA	
Clc1ccc(CN2CCC3(CC2)OCCO3)cc1	6725779	OYENTFXVZINGGF-UHFFFAOYSA-N	267.756	2.679	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)N[C@@H]2CCc3[nH]ncc3C2)CC1	245518663	RYOBHBUBVCSZLL-UMVBOHGHSA-N	289.423	2.846	0	50	CFAA	
O=C(CCn1cncn1)Nc1ccc(Cl)c(Cl)c1	8714550	YCQVJHPOPZXXCB-UHFFFAOYSA-N	285.134	2.614	0	50	CFAA	
CN1C(=O)C[C@H](c2cccc(OCc3ccccc3)c2)C1=O	100854126	NMNZBOGVLXRAJV-MRXNPFEDSA-N	295.338	2.738	0	50	CFAA	
CCN1CCC[C@@H]1CNCc1ccc(OC)c(Cl)c1	20967725	GLXBPFWFECATSO-CYBMUJFWSA-N	282.815	2.923	0	50	CFAA	
CCn1cncc1Cn1ccnc1-c1ccc(O)c(OC)c1	67724126	BFITYEAHVDUIOV-UHFFFAOYSA-N	298.346	2.529	0	50	CFAA	
CCCCCN(CCCOC)C(=O)C(=O)c1ccccc1	350977734	MYURRBSCUBWYKI-UHFFFAOYSA-N	291.391	2.925	0	50	CFAA	
Cc1cc([C@H]2CCCN2C[C@@H](O)c2ccccc2)no1	229122174	OUMPSPIBDLDRRK-HZPDHXFCSA-N	272.348	2.854	0	50	CFAA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2)NC(=O)N1	42891	PVBKQKSGKNFCCY-AWEZNQCLSA-N	288.347	2.514	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)[C@@H]1CCCC[C@H]1O	428490063	XZVSLEAJNMZLLF-IAGOWNOFSA-N	285.391	2.812	0	50	CFAA	
CC(C)CCN(Cc1cccnc1)C[C@@H]1CCNC1	328605798	PEKFECUAQKDAKC-MRXNPFEDSA-N	261.413	2.539	0	50	CFAA	
C[C@H](c1ccc(-c2cnccn2)cc1)N1CCOCC1	32587383	UOKGBAMJBXUZNV-CYBMUJFWSA-N	269.348	2.537	0	50	CFAA	
COc1ccccc1Oc1ccc(NC(=O)[C@@H](C)N)cc1	32133183	HLUQXCJRLMGIAJ-LLVKDONJSA-N	286.331	2.773	0	50	CFAA	
CC1(C)CCC(CN2CCO[C@@H]3CCOC[C@@H]32)CC1	368335037	XSTJSERYJFFLKZ-LSDHHAIUSA-N	267.413	2.693	0	50	CFAA	
C[C@H]1C[C@@H](N)CCN1C(=O)CCCc1ccc(F)c(F)c1	237487609	SQCBPAKVNTWMML-AAEUAGOBSA-N	296.361	2.626	0	50	CFAA	
C[C@H]1CCO[C@H]1c1nc(COc2ccccc2)no1	128716196	RAQVALQCDFSCIA-GXFFZTMASA-N	260.293	2.746	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1cc2ccccc2o1	238077543	MJPZNBAZZRZZLA-GWJCSSMESA-N	285.299	2.522	0	50	CFAA	
Cc1cc(C)nc(N2CCC[C@H](Cn3ccnc3C)C2)n1	72351954	HSCGBXMJOJGCPL-OAHLLOKOSA-N	285.395	2.515	0	50	CFAA	
Cc1ncccc1C(=O)N1CCc2cc(F)ccc21	335921859	WXPAMLQETKQVQM-UHFFFAOYSA-N	256.280	2.732	0	50	CFAA	
CCOC(=O)c1nnc(-c2ccc3c(c2)CCCC3)o1	328578979	DDYYSGKZISCEFK-UHFFFAOYSA-N	272.304	2.792	0	50	CFAA	
Cc1ccc2nc([C@@H](C)NC(=O)NCC3CC3)[nH]c2c1	426545107	RLPGRQXVJXAVRD-SNVBAGLBSA-N	272.352	2.642	0	50	CFAA	
CC[C@@H](C(=O)N(C)Cc1cc(C2CC2)on1)n1cccc1	426407669	OZFQVIHHSIYADF-AWEZNQCLSA-N	287.363	2.963	0	50	CFAA	
O=C(c1cc[nH]c1)N1CCC(c2nccn2CC2CC2)CC1	95529056	CVISTIHEBDCBEF-UHFFFAOYSA-N	298.390	2.641	0	50	CFAA	
CC(C)(C)c1cc(CNC(=O)CC2=CCCC2)[nH]n1	426550373	GLEOWTBFSAJZDH-UHFFFAOYSA-N	261.369	2.824	0	50	CFAA	
Cc1ncsc1CN1CCC[C@@](CC2CC2)(C(=O)O)C1	91755778	NIWMHXZOUKXBRI-HNNXBMFYSA-N	294.420	2.918	0	50	CFAA	
C[C@@]1(CNCc2cccc(C(=O)O)c2)CCCS1	235456540	ZPSKNCXOIPPOAE-AWEZNQCLSA-N	265.378	2.760	0	50	CFAA	
O=C(NCc1ccon1)c1ccc2cccc(Cl)c2n1	97553243	ATJNHWJORZNSAY-UHFFFAOYSA-N	287.706	2.806	0	50	CFAA	
CC(C)n1ccc(C(=O)N2Cc3ccccc3O[C@H](C)C2)n1	293838468	DHNIOESNKMBRBQ-CYBMUJFWSA-N	299.374	2.887	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CC[C@@H]4C[C@@H]4C3)n[nH]2)cc1	619349738	WTIQKWKNMMJMSW-ZIAGYGMSSA-N	281.359	2.867	0	50	CFAA	
Cc1ccnc(N2CCC[C@@H](c3nccn3C(C)C)C2)n1	95506587	DTQRHSVTRVWBEB-CQSZACIVSA-N	285.395	2.946	0	50	CFAA	
Cc1ccccc1CCC(=O)N1CC[C@](C)(O)[C@H](C)C1	91914740	BLPVHGMWKGXRQJ-PBHICJAKSA-N	275.392	2.547	0	50	CFAA	
CN(CCc1ccccn1)CCc1nc2ccccc2[nH]1	243893011	ANKUSWRSMZDMFT-UHFFFAOYSA-N	280.375	2.675	0	50	CFAA	
O=C(O)c1ccc(OCC2CC2)c(OCC2CC2)c1	253496106	FMGSFZUGHYOLAL-UHFFFAOYSA-N	262.305	2.962	0	50	CFAA	
C[C@@H](C(=O)N(C)Cc1ccoc1)n1cnc2ccccc21	342306853	CKZBTJWMPCPBKX-LBPRGKRZSA-N	283.331	2.849	0	50	CFAA	
CCc1cc(N2CCN(C[C@@H]3CC=CCC3)CC2)ncn1	670451514	GUXGGNPDYSUULH-OAHLLOKOSA-N	286.423	2.517	0	50	CFAA	
CN(Cc1cc(O)ccc1Cl)[C@H]1CC(C)(C)OC1=O	859314139	OXGBADAKTYBKFP-LBPRGKRZSA-N	283.755	2.572	0	50	CFAA	
C=CC(=O)N[C@@H](Cc1ccccc1)c1ccccn1	1353225082	JGIJKEMLYBMPEN-HNNXBMFYSA-N	252.317	2.668	0	50	CFAA	
COc1ccc(-c2ccccc2N2CCNCC2)cc1	95552415	GJCDKKZASRZMHC-UHFFFAOYSA-N	268.360	2.772	0	50	CFAA	in-vitro
Cc1c[nH]cc1C(=O)N1CCCC[C@@H]1[C@@H]1CCCC[C@H]1O	408522146	DVKRPEQTWIBXMY-NUEKZKHPSA-N	290.407	2.869	0	50	CFAA	
CC[C@@H](NC(=O)N1CCO[C@](C)(CC)C1)c1ccncc1	170604317	AOCSAQNPFHFSMB-GDBMZVCRSA-N	291.395	2.743	0	50	CFAA	
Cc1nccn1C[C@H]1CCCN1c1noc(C(C)(C)C)n1	170615808	UYIZRQHZASFRNQ-GFCCVEGCSA-N	289.383	2.541	0	50	CFAA	
CSc1ccc(Cl)c(C(=O)OCC2OCCO2)c1	170616639	SUPOPEBUQIWDQC-UHFFFAOYSA-N	288.752	2.592	0	50	CFAA	
C[C@@H]1CC(=O)c2c(OCc3cnsn3)ccc(F)c21	585091172	UHBZBQJZWKJIGN-SSDOTTSWSA-N	278.308	2.946	0	50	CFAA	
COCc1cccc(-c2ccc(OC)c(OC)c2)n1	649424689	JQAOXIJKEZPARD-UHFFFAOYSA-N	259.305	2.912	0	50	CFAA	
CCCNc1ccccc1NC(=O)[C@H]1CCCCC(=O)N1	194472891	DVDSARXYJRCXJD-CQSZACIVSA-N	289.379	2.506	0	50	CFAA	
CCc1ncc(CNC(=O)c2cc(C)cc(C)c2)[nH]1	1558497706	ZWSCIRXHTNBBCU-UHFFFAOYSA-N	257.337	2.519	0	50	CFAA	
Cc1occc1CN(C)S(=O)(=O)[C@@H]1C[C@@H]2CCC[C@H]21	1615605328	KJAXRHFNBGZFGH-IACUBPJLSA-N	283.393	2.538	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H]1CSc1ncco1	1616034631	KRLJTPCRAFUMDO-VIFPVBQESA-N	270.354	2.776	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cc(Cl)ccc1Cl	279205	VZGQPEWUNFQTLQ-SECBINFHSA-N	274.147	2.902	0	50	CFAA	
Cc1cccc(NC(=O)COc2cccc(C=O)c2)c1	616205	QFPGCEVNHRTHMU-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
COc1ccc(CCNC(=O)NC2CCCCC2)cc1	369780	RRBIHUBUQNRLST-UHFFFAOYSA-N	276.380	2.870	0	50	CFAA	
CCc1nc(CN2CCc3ccc(F)cc3[C@@H]2C)no1	1506396005	LQKMKWWTMWCKKI-JTQLQIEISA-N	275.327	2.890	0	50	CFAA	
Cc1cc(Br)cnc1Br	331806	LIMXEVCFAUTBCK-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
Cc1cc(C)nc(NCc2nnc(-c3ccccc3)o2)n1	1529124968	BTGJTKNFCDPXFY-UHFFFAOYSA-N	281.319	2.756	0	50	CFAA	
CCN(C)C(=O)c1ccc(-c2cc(C)c(O)cc2F)nc1	1772818201	PFDWXYWGDPUVLV-UHFFFAOYSA-N	288.322	2.994	0	50	CFAA	
Cc1c(CNC(=O)[C@H]2CC3CCN2CC3)oc2ccccc12	1775979800	YXFYLDOJZFCUOU-OAHLLOKOSA-N	298.386	2.842	0	50	CFAA	
Cc1nc(CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)oc1C	124555997	AFQUIHWXSHJAPV-ZNMIVQPWSA-N	278.396	2.807	0	50	CFAA	
CN(Cc1nc2c(s1)CCCC2)c1ncnc2cc[nH]c12	1772815588	OUHNKOLYGHMKEY-UHFFFAOYSA-N	299.403	2.930	0	50	CFAA	
Cn1cnc2ccc(-n3ccnc3-c3nccs3)cc21	1772819000	NECVUASIJKTDGZ-UHFFFAOYSA-N	281.344	2.883	0	50	CFAA	
O=C(c1cnccn1)N1CCC[C@@H](CCc2ccccc2)C1	12072547	OONSIPROQCULHV-INIZCTEOSA-N	295.386	2.962	0	50	CFAA	
CCc1c(C(=O)NCCCn2ccnc2)csc1C	13745818	SRCFPQVAGBVZRT-UHFFFAOYSA-N	277.393	2.636	0	50	CFAA	
CCCN1CCC(NC(=O)c2csc(CC)c2)CC1	16604559	YHPVSTHDWFJLPD-UHFFFAOYSA-N	280.437	2.915	0	50	CFAA	
Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H]1C(=O)O	237655116	AIOZNWNFIANUPW-CQSZACIVSA-N	286.331	2.699	0	50	CFAA	
COc1ccc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c(OC)c1	1875243018	LRAXJJDCQOOZMF-AWEZNQCLSA-N	297.354	2.974	0	50	CFAA	
O=C(NCc1cccnc1)c1ccccc1OC1CCC1	225398264	MWTCVQIELDJRSC-UHFFFAOYSA-N	282.343	2.943	0	50	CFAA	
CCCCO[C@@H]1C[C@@H](N[C@H]2CCCn3ncnc32)C1(C)C	245881312	KUPGEIJYBZNBGD-BFHYXJOUSA-N	292.427	2.686	0	50	CFAA	
CC(C)[C@@]1(O)CN(C(=O)C2(c3ccccc3)CC2)C[C@@H]1C	248193657	NHNWUXBVPOXNQS-KSSFIOAISA-N	287.403	2.584	0	50	CFAA	
CN1CCC[C@H](N(C)C(=O)C(C)(C)c2cccc(F)c2)C1	265975304	MGXSPVOUHOVTMY-HNNXBMFYSA-N	292.398	2.656	0	50	CFAA	
O=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1	8941776	CUBPERJJCRYEQA-UHFFFAOYSA-N	269.300	2.987	0	50	CFAA	
CC(C)CC1CCN(C(=O)c2ccnc(N)c2)CC1	1119237085	OPHGRYUKQCXKRF-UHFFFAOYSA-N	261.369	2.562	0	50	CFAA	
CCO[C@H](c1nc(-c2cncn2C)no1)C1CCCC1	866982518	YQDFCZCPNZTIIH-LBPRGKRZSA-N	276.340	2.738	0	50	CFAA	
Cc1nc(Cl)nc2sc(Br)nc12	1875389788	GKBQZWPPJSQCDU-UHFFFAOYSA-N	264.535	2.811	0	50	CFAA	
CC(C)c1cncc(NC(=O)c2cnn3c2CCCC3)c1	888241357	YUNZXKLPRJZGGP-UHFFFAOYSA-N	284.363	2.990	0	50	CFAA	
C[C@](Cc1ccccc1C(F)(F)F)(C(=O)O)n1ccnc1	1776003708	FKUQYNQTVGEVAG-ZDUSSCGKSA-N	298.264	2.944	0	50	CFAA	
CN(Cc1c(F)cccc1F)C[C@H]1CCC[C@H]1O	271266785	MCHXOEMBHLMJIY-QMTHXVAHSA-N	255.308	2.558	0	50	CFAA	
CS(=O)(=O)C1CCC(Nc2ccc(Cl)cn2)CC1	172808503	LJXHBBLEWLDTOV-UHFFFAOYSA-N	288.800	2.503	0	50	CFAA	
Nc1ncnc(N2CCC[C@H]2c2ccco2)c1Cl	302905827	SVRZVZRXBXGTCL-QMMMGPOBSA-N	264.716	2.647	0	50	CFAA	
O=C(O)c1cccc(CN2CCCc3sccc3C2)n1	902235116	UAMKYDYALBTZKO-UHFFFAOYSA-N	288.372	2.790	0	50	CFAA	
Nc1cc(F)c(I)c(Cl)c1	307682313	ZZQZNEBGWMDDDF-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	
Nc1nccc(-c2sccc2Br)n1	168844	WQDYKJLLDIMPHU-UHFFFAOYSA-N	256.128	2.550	0	50	CFAA	
c1ccc(CCCN2CCN(c3ccccn3)CC2)cc1	25902	QCVDHRLSVUSYNT-UHFFFAOYSA-N	281.403	2.836	0	50	CFAA	
CN(C)C(=S)Nc1cccc(Br)c1	98868	DPEWFCXHADTYFO-UHFFFAOYSA-N	259.172	2.708	0	50	CFAA	
Cc1ccc2nc(NN)nc(-c3ccccc3)c2c1	284092	FMQASIGOSDUOIZ-UHFFFAOYSA-N	250.305	2.891	0	50	CFAA	
COc1ccccc1OCCn1c(=O)oc2ccc(C)cc21	386022	XOPKTOVDCQYGMY-UHFFFAOYSA-N	299.326	2.991	0	50	CFAA	
COc1ccccc1-c1noc(-c2cccnc2)n1	2208453	ATGWJMHVOAQPDO-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc(O)cc2)c(CO)c1	2356145000	WNIYWCJIBCFBRU-UHFFFAOYSA-N	257.333	2.613	0	50	CFAA	
COC(=O)c1cc(NC(=O)c2ccco2)cc(C(C)=O)c1	2544844	YJSZLHACRQHPOK-UHFFFAOYSA-N	287.271	2.521	0	50	CFAA	
CCCCN(C)C(=O)c1cc2cc(OC)ccc2oc1=O	2710675	FGPDPLVKFWLVNA-UHFFFAOYSA-N	289.331	2.674	0	50	CFAA	
Cc1ccc(S(=O)(=O)N=[S@](C)C(C)(C)C)cc1	4576693	NKSKMPGVGBYTFW-INIZCTEOSA-N	273.423	2.914	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1C	4600534	ITQDFIZJZKJBKX-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
CCc1nnc(NC(=O)Nc2cccc(OC)c2)s1	6830244	YVHHTGXKJZRBDG-UHFFFAOYSA-N	278.337	2.753	0	50	CFAA	
CCOc1ccc(C(=O)CC(=O)C(F)(F)F)cc1	100068461	HIMDLEBASPFIAK-UHFFFAOYSA-N	260.211	2.790	0	50	CFAA	
CC(C)(C)CN1CCN(CC2CCCCC2)C[C@H]1CCO	104363382	VISXZZQCSWXEJY-QGZVFWFLSA-N	296.499	2.981	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)CSc1nc[nH]n1)C2	101806916	OWXRBOYBJLUKHW-BHDSKKPTSA-N	295.408	2.655	0	50	CFAA	
Oc1ccccc1CCc1nc(-c2ccncc2)no1	20598406	ZBLXNFRGDKKNID-UHFFFAOYSA-N	267.288	2.622	0	50	CFAA	
C[C@H]1C(=O)CC[C@@H]1Cc1nc(-c2cc[nH]c3nccc2-3)no1	351154191	LOYUCMGWMQJMKV-NXEZZACHSA-N	296.330	2.722	0	50	CFAA	
N[C@H](CCO)c1ccc(OCc2ccccc2)cc1	4089653	LTGQQRZGPYYPNY-MRXNPFEDSA-N	257.333	2.648	0	50	CFAA	
CCOC(=O)c1c(C(F)(F)F)nc2c(C)cccn12	4025237	FZSHPAJCZHZAMW-UHFFFAOYSA-N	272.226	2.838	0	50	CFAA	
Cc1cc(C)c2c(NC(=O)c3ccccc3)nn(C)c2n1	4743201	WVIRGRQQDDAFTP-UHFFFAOYSA-N	280.331	2.837	0	50	CFAA	
O[C@@H]1CCOC[C@@H]1[C@H]1CCCN1c1ccnc2ccccc12	359277912	ABUGROCTDUSLGA-QGPMSJSTSA-N	298.386	2.601	0	50	CFAA	
CC[C@@H](C)n1[nH]c(=NC(=O)c2[nH]c(C)cc2C)cc1C	330688785	ONWKJRYGPMWCHY-LLVKDONJSA-N	274.368	2.782	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2Nc1cc(C)nc(N)n1	32533135	SXXZTNFBEHJSSL-AWEZNQCLSA-N	284.363	2.865	0	50	CFAA	
O=C(NCCCOC1CCCCC1)C1CC=CC1	76943488	DZOUGHDDZBRXOI-UHFFFAOYSA-N	251.370	2.808	0	50	CFAA	
CC(C)O[C@@H]1CCN(C(=O)Nc2ccsc2)C1	335390462	NGTNPYIMRRGQEX-LLVKDONJSA-N	254.355	2.779	0	50	CFAA	
CN1CCN(Cc2nccs2)C[C@@H]1c1ccccc1	216166904	NQGQYZQPQRYLNH-CQSZACIVSA-N	273.405	2.632	0	50	CFAA	
Cc1cc2ccccc2n1CC(=O)N1CCC[C@H]1C	173146950	JQDLJYIDWMEGFU-GFCCVEGCSA-N	256.349	2.961	0	50	CFAA	
CC(=O)Nc1nc(C(=O)N2C[C@@H](C)CC(C)(C)C2)cs1	335762725	FQUBLKKWOUQFKM-VIFPVBQESA-N	295.408	2.610	0	50	CFAA	
CC1CCC(N(CCCC(=O)O)C[C@H]2CCCO2)CC1	173864956	IIVXGTYPLADBNP-YMAMQOFZSA-N	283.412	2.911	0	50	CFAA	
COCC[C@@H]1CCCCN(Cc2ccncc2F)C1	449248365	ISZFVJODOZHVMC-ZDUSSCGKSA-N	266.360	2.859	0	50	CFAA	
Cn1c(-c2cccc3cccnc23)nnc1N1CCCC1	337660585	BBJARXBKDMUDJN-UHFFFAOYSA-N	279.347	2.631	0	50	CFAA	
Cc1ncsc1CN1CCOC[C@@H]1CC1CCC1	339773980	VOOBQAOAKWKBMA-ZDUSSCGKSA-N	266.410	2.843	0	50	CFAA	
C[Si](CC(=O)O)(Cc1ccccc1)c1ccccc1	196366439	JIPQZCPYHVQEIZ-UHFFFAOYSA-N	270.404	2.839	0	50	CFAA	
C[C@]1(Cn2ccnc2-c2ccccc2C(=O)O)CCCO1	82138985	NCUSLKHJXLNTDY-MRXNPFEDSA-N	286.331	2.817	0	50	CFAA	
Fc1cccc2ccc(-c3nc([C@@H]4CCOC4)no3)nc12	96163484	ANTXHGLUICCGBT-SNVBAGLBSA-N	285.278	2.928	0	50	CFAA	
Cc1ccn(CCN2C[C@](C)(c3ccccc3)CCC2=O)n1	91656500	CCIPCVCMOLMIPL-GOSISDBHSA-N	297.402	2.772	0	50	CFAA	
CCN1CC[C@@H](c2nc(-c3ccncc3)nn2C(C)C)C1	96148108	NARJJSDQFKDVJU-CQSZACIVSA-N	285.395	2.730	0	50	CFAA	
Cc1sc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c(C(N)=O)c1C	249897107	RXXNNFSZEKZEES-DCAQKATOSA-N	292.404	2.839	0	50	CFAA	
c1ccc(CO[C@H]2CCCN(C3CCSCC3)C2)nc1	244852797	UZEWATHUHSMVBV-INIZCTEOSA-N	292.448	2.958	0	50	CFAA	
CN(Cc1ccc(-n2cccn2)cc1)C[C@H]1CC[C@@H](N)CC1	243893648	ATAKZSJOUFPZLL-WOVMCDHWSA-N	298.434	2.822	0	50	CFAA	
CCn1ncc(C)c1NC(=O)COc1ccc(F)cc1F	618443390	HKBICSMBQBWIHQ-UHFFFAOYSA-N	295.289	2.507	0	50	CFAA	
CCOC(=O)[C@H]1CCCC[C@H]1C(=O)OC(C)(C)C	115775749	FFWWCWZHPKFYNL-WDEREUQCSA-N	256.342	2.698	0	50	CFAA	
COc1ccccc1CCNc1cc([C@H]2CCOC2)ncn1	299797405	QLMUSDJYMKTXAX-AWEZNQCLSA-N	299.374	2.644	0	50	CFAA	
Cc1cc2cc(C(=O)NC3(C(=O)O)CCCC3)ccc2o1	299796661	PULFZGLTCFYNIA-UHFFFAOYSA-N	287.315	2.868	0	50	CFAA	
Cc1csc([C@@H](C)NC2CSCCSC2)n1	584890785	UYXGVWDJXCWXCD-SECBINFHSA-N	274.480	2.951	0	50	CFAA	
CCOC(=O)[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2	52507689	MWXOEHQQUHBXTN-NSHDSACASA-N	283.368	2.587	0	50	CFAA	in-vitro
CCCC[C@H](NCc1nccn1C)c1cccnc1	952965648	SPEMWYGVEWYMDH-AWEZNQCLSA-N	258.369	2.836	0	50	CFAA	
O=C(N[C@@H]1CCCOc2ccc(F)cc21)c1ccc[nH]1	169812519	KVDPTDPOAYGXNW-GFCCVEGCSA-N	274.295	2.798	0	50	CFAA	
CCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccsc1	275515037	KPMDLBZTKDYHID-STQMWFEESA-N	277.393	2.584	0	50	CFAA	
c1cc([C@H]2OCCC[C@@H]2N[C@H]2CCCSC2)ccn1	275560999	NXETWEHZXFGEIH-SOUVJXGZSA-N	278.421	2.787	0	50	CFAA	
CC[C@H]1Cc2ccccc2CN1C(=O)c1cc(C)n[nH]1	186376456	JPISZQZLFROPRD-AWEZNQCLSA-N	269.348	2.695	0	50	CFAA	
Cn1ccc(C(=O)N2CCCSc3ccccc32)n1	584906658	YQSPVBMXPVLACN-UHFFFAOYSA-N	273.361	2.563	0	50	CFAA	
C/C(=C\C(=O)N1C[C@@H](C)N[C@H](C)C1)c1ccc(F)cc1F	585086669	QGWYFDQXQCYLFW-QEFZOKHDSA-N	294.345	2.577	0	50	CFAA	
O=C(CCn1cccc1)Nc1ccc2oc(C(=O)O)cc2c1	685023161	VRTZTPFBJBUURM-UHFFFAOYSA-N	298.298	2.961	0	50	CFAA	
Fc1ccc(Cl)c(CN2CCO[C@@H]([C@@H]3CCCO3)C2)c1	189106291	ZYYRNWLDZGRIMC-LSDHHAIUSA-N	299.773	2.859	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)C(=O)Nc1cc(C(=O)O)cs1	191363574	KDKSCNQETOGJSX-ZCFIWIBFSA-N	294.332	2.793	0	50	CFAA	
O=C(c1ccc(Cl)cc1)N1[C@H]2CC[C@H]1CC(CO)C2	719204353	MGFMUVQKBGUZRK-KBPBESRZSA-N	279.767	2.716	0	50	CFAA	
CCn1cc([C@@H]2OCC[C@H]2CNc2ncccc2F)cn1	665746201	HYYQBIZGXJOENN-SMDDNHRTSA-N	290.342	2.627	0	50	CFAA	
Cc1cnccc1N1CCN(c2ccc(C(C)C)nn2)CC1	1158105955	OYQURZCAIJUOTI-UHFFFAOYSA-N	297.406	2.630	0	50	CFAA	
Cc1cc(CN[C@@H]2CCc3c[nH]nc3C2)c2c(n1)CCCC2	1650078040	MCGBBTDYXTWQGW-OAHLLOKOSA-N	296.418	2.639	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)N[C@@H]2CCCC[C@H]2O)cc1	1506416053	DDGDYFBISOYCDJ-HUUCEWRRSA-N	290.407	2.605	0	50	CFAA	
CCCn1ncc(C)c1NC(=O)CCc1c(C)noc1C	1506410809	XPQMZQCBQRXFDX-UHFFFAOYSA-N	290.367	2.778	0	50	CFAA	
CN(Cc1nc(C(=O)O)co1)Cc1cccc2cnccc12	1529185333	KZYMURUZWBYCRI-UHFFFAOYSA-N	297.314	2.553	0	50	CFAA	
CC(C)(C)CCCN1CCCC[C@H]1CN1CCOCC1	225450049	DFBBERXTNDTUEW-INIZCTEOSA-N	282.472	2.999	0	50	CFAA	
COc1nc2ccccc2cc1-c1cccnc1N	1875245526	DHGBQJVLTYWHJR-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
CC(C)(O)CCn1ccnc1-c1cnc(C(C)(C)C)nc1	1857695444	JXTUPQTVZJNJPU-UHFFFAOYSA-N	288.395	2.799	0	50	CFAA	
NCCCC(=O)N1CCC[C@H]1Cc1ccccc1Cl	237896034	GGWJQAMMYZMPMA-ZDUSSCGKSA-N	280.799	2.612	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]12	1772704872	INDCBWZEIZJBCL-MDZLAQPJSA-N	271.282	2.518	0	50	CFAA	
CCC1(CC)CN(C[C@@H]2CCC(=O)N(C(C)C)C2)CCO1	1775984037	XYSPVYRZDLMOMH-HNNXBMFYSA-N	296.455	2.524	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)C12CC3CC(CC(C3)C1)C2	5019674	MWRYYURFNBRCQG-QFQXCOSMSA-N	290.451	2.803	0	50	CFAA	
O=C1CS[C@@H](c2ccccc2)N1CCN1CCCCC1	5775263	DGFFZZLVGJPRCR-INIZCTEOSA-N	290.432	2.747	0	50	CFAA	
Cc1ccc2[nH]c(=O)c(CN(C)C(=O)CC(C)C)cc2c1	5156952	YIJWMAFIAIBREQ-UHFFFAOYSA-N	286.375	2.841	0	50	CFAA	
Cc1ncc(CN2CCO[C@H](CCCC(C)C)C2)n1C	12317636	YSXSFRYHCNVXSM-MRXNPFEDSA-N	279.428	2.756	0	50	CFAA	
CN(Cc1ccccc1)Cc1cc(C(=O)NC2CCC2)no1	15066484	NPQAZINVCQJRQG-UHFFFAOYSA-N	299.374	2.589	0	50	CFAA	
O[C@@](Cc1ccccn1)(c1ccccc1)c1ccncc1	15781549	DZHHQGWIXJULBI-SFHVURJKSA-N	276.339	2.955	0	50	CFAA	
CCN1CCC(NC(=O)c2cc3c(s2)CCCC3)CC1	16604155	NQVMWHCXIQBSPF-UHFFFAOYSA-N	292.448	2.841	0	50	CFAA	
CCc1n[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1	18093617	HMMMZAOJDMRIGH-UHFFFAOYSA-N	296.783	2.751	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCN=C1c1ccccc1	19594014	KEKPQDLZPKKULU-UHFFFAOYSA-N	268.291	2.728	0	50	CFAA	
O=C(c1snc(O)c1Cl)N1C[C@@H](C2CC2)[C@H]1C1CC1	334068688	FMFZLAXXWRAKCG-WCBMZHEXSA-N	298.795	2.763	0	50	CFAA	
Cc1ocnc1-c1noc([C@@H]2CCC[C@H](C(=N)O)C2)n1	329660018	HZOOPAUHIWKJPD-DTWKUNHWSA-N	276.296	2.842	0	50	CFAA	
C[C@@H](NC(=O)C1(c2cccs2)CCCCC1)C(=O)O	237510335	SHHXMDUVFYRJOB-SNVBAGLBSA-N	281.377	2.539	0	50	CFAA	
CN1CC[C@@H]2CN(Cc3ccc4c(c3)CC(C)(C)O4)C[C@@H]21	248112998	HVUAJJCRUOGUDO-ZBFHGGJFSA-N	286.419	2.536	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]([C@H](C)N)C2)c(Cl)cc1F	156241420	HEOOCKGNQHMBRO-WDEREUQCSA-N	298.789	2.987	0	50	CFAA	
CC1(C)[C@@H](NC(=O)Nc2ccnnc2)[C@@H]1c1ccccc1	585123671	CXZSDYDZBOXLGT-KBPBESRZSA-N	282.347	2.790	0	50	CFAA	
OCc1ccc(Br)cc1Br	33414762	VXEVXBMLHQPKGA-UHFFFAOYSA-N	265.932	2.704	0	50	CFAA	in-vitro
Cc1cc(CN[C@H](C)C2(NC(=O)OC(C)(C)C)CC2)on1	874435522	WJDLHIBMURMNHZ-LLVKDONJSA-N	295.383	2.518	0	50	CFAA	
COc1cc(OC)n(Cc2ncc(-c3ccccc3C)o2)n1	1875275688	UZJVHIYGJJHMOF-UHFFFAOYSA-N	299.330	2.912	0	50	CFAA	
C[C@H](NC(=O)N1C[C@@H]2C[C@H]2C1)c1cccc2cccnc12	1875278164	FQIZKPKYGQNBRB-UBHSHLNASA-N	281.359	2.957	0	50	CFAA	
CC(=O)NC1(c2nc3cc(Cl)ccc3o2)CCC1	1875321829	XIIIADFLCIPZRC-UHFFFAOYSA-N	264.712	2.997	0	50	CFAA	
Fc1cc(Cl)ccc1CN1CCO[C@H]([C@H]2CCCO2)C1	249361754	LSBILZXLXRHWOA-CABCVRRESA-N	299.773	2.859	0	50	CFAA	
C=CC(=O)N(C)C[C@H]1CCCc2sc(C)nc21	888098393	BYAAFEBZOAXUDE-SNVBAGLBSA-N	250.367	2.516	0	50	CFAA	
O=C(CCc1ccccc1F)NCCCCc1ncc[nH]1	1775993657	ULJFUFSUDSHVHL-UHFFFAOYSA-N	289.354	2.621	0	50	CFAA	
CN(Cc1cnc(CC(F)(F)F)s1)c1ccn(C)n1	2325801666	RKPSZMWTOPMXMV-UHFFFAOYSA-N	290.314	2.618	0	50	CFAA	
Cc1cc(-c2nc(-c3cncnc3O)no2)cc(C)c1F	2325824116	PUJBDMZVXVEILJ-UHFFFAOYSA-N	286.266	2.655	0	50	CFAA	
CO[C@H](C(=O)O)c1cc(F)cc(C(F)(F)F)c1	147853496	FVCUATYNYXAZGF-QMMMGPOBSA-N	252.163	2.617	0	50	CFAA	
Cc1ccccc1C(=O)n1cc(Br)cn1	37182	PNYXHXJNRYYIKD-UHFFFAOYSA-N	265.110	2.643	0	50	CFAA	in-vivo
COc1ccc(CNC(=O)[C@H](OC)c2ccccc2)cc1	39401	UENVRYISDVSIPF-MRXNPFEDSA-N	285.343	2.699	0	50	CFAA	
Cc1cccc(NC(=O)CSc2nnc(C)s2)c1	375334	VWUNHBWFLUQBHD-UHFFFAOYSA-N	279.390	2.886	0	50	CFAA	
CC(C)=CCC[C@@H](C)CN1CCC(C(N)=O)CC1	757156	HOARYMSXLCHYIH-CYBMUJFWSA-N	252.402	2.566	0	50	CFAA	
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1	1063575	SIQNRECRBYIFHW-UHFFFAOYSA-N	284.425	2.572	0	50	CFAA	
O[C@@H](CNC1CC1)Cn1c2ccccc2c2ccccc21	2190480	VRGIOLYGCLOIJI-AWEZNQCLSA-N	280.371	2.907	0	50	CFAA	
CC(=O)c1cccc(Nc2nc(=O)c3cccnc3s2)c1	2200332	XSQNYJJNAYFJIJ-UHFFFAOYSA-N	297.339	2.998	0	50	CFAA	
CCSc1nnc(NC(=O)C2CCCC2)s1	2749897	DMBAYTZRIIQABT-UHFFFAOYSA-N	257.384	2.779	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2sccc2C(C)C)C1	133159271	AMLAGWCHUXOAPJ-LLVKDONJSA-N	266.410	2.696	0	50	CFAA	
CCCOc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1	6702249	HNQPQWRABGGGGW-UHFFFAOYSA-N	298.342	2.827	0	50	CFAA	
CC(C)CN1C(=O)C2(OCCO2)c2cc(Cl)ccc21	8019923	LUUSONOSGXDJMW-UHFFFAOYSA-N	281.739	2.542	0	50	CFAA	
CCCOc1ccc(C)cc1S(=O)(=O)N1CCCC1	8714779	IFFFZSXCCGXLGV-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)NC2CCCCC2)c1	8938976	UBCBPJAGNCAQRF-UHFFFAOYSA-N	260.337	2.708	0	50	CFAA	
Cc1cc(CN(CCN(C)C)Cc2ccccc2C)n[nH]1	63870360	FZPVLQHXQFJRTH-UHFFFAOYSA-N	286.423	2.590	0	50	CFAA	
CCC(CC)NC(=O)CCc1ccc2c(c1)OCO2	53665223	WEQCWLBDJHYDHK-UHFFFAOYSA-N	263.337	2.653	0	50	CFAA	
CC[C@H]1COCCN1Cc1cnn(-c2ccccc2F)c1	77321266	CQHQNBKSHBUSGN-AWEZNQCLSA-N	289.354	2.622	0	50	CFAA	
CCOc1ccc(Cl)cc1CN[C@H]1CN2CCC1CC2	20476879	OOKIPXSHAWRULY-HNNXBMFYSA-N	294.826	2.923	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CC(C1CC1)C1CC1	248127630	MHFLVTBMBZGDNI-IAGOWNOFSA-N	290.451	2.898	0	50	CFAA	
COCc1noc(C[C@@H](c2ccc(O)cc2)C2CC2)n1	351175916	AGQALHAEHJUYGJ-CYBMUJFWSA-N	274.320	2.658	0	50	CFAA	
Cc1cnn([C@H](C)[C@@H](C)NC[C@@](C)(O)c2ccccc2)c1	229569185	YCGKNFONOVVLJH-BFYDXBDKSA-N	287.407	2.638	0	50	CFAA	
CCN(CC)C[C@H](C)[C@H](C)OC(=O)c1ccc(O)cc1	2900291	WGGFZEPTHKRXIN-STQMWFEESA-N	279.380	2.915	0	50	CFAA	
Cc1nnc(N[C@H]2[C@@H]3c4ccccc4CC[C@H]32)nc1C	330111774	RIZSZFQJYXYPOM-RBSFLKMASA-N	266.348	2.629	0	50	CFAA	
Cc1nc2ccccc2nc1SCc1cncn1C	360726106	PJIUQNACLBEVNA-UHFFFAOYSA-N	270.361	2.964	0	50	CFAA	
CO[C@H]1CCN(C(=O)c2ccc(Cl)cc2C)C1	219836495	CJANOPGRPRFWMY-NSHDSACASA-N	253.729	2.509	0	50	CFAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@](F)(CO)C2)cc1	338752712	ZGEQYKBGMSAUKF-QGZVFWFLSA-N	293.382	2.596	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2cc(C)c(F)cc2Cl)C1	237196492	AYSARSQOGAYCLZ-NSHDSACASA-N	298.789	2.859	0	50	CFAA	
O=C(O)[C@H]1CC12CCN(C(=O)c1ccc3c(c1)CCC3)CC2	262054793	CENQGPQEIWTYHQ-OAHLLOKOSA-N	299.370	2.502	0	50	CFAA	
Cc1nc(CN(C)Cc2nc(-c3ccccc3)no2)co1	72163006	BOOKYDQWZOTYAE-UHFFFAOYSA-N	284.319	2.665	0	50	CFAA	
CS[C@@H](C)CCN1CCN(c2cc(C)nc(C)c2)CC1	72419751	BBKHNRAJAWRRPQ-HNNXBMFYSA-N	293.480	2.962	0	50	CFAA	
CN(C[C@H]1CCCN1C)C(=O)c1ccc2c(c1)CCCC2	221248647	SZVFLHHOXPBQDC-QGZVFWFLSA-N	286.419	2.732	0	50	CFAA	
NC(=O)CCc1cccc(-c2nc3ccccc3o2)c1	85479551	JQCVJHSIPAMLTE-UHFFFAOYSA-N	266.300	2.913	0	50	CFAA	
Cc1c(C(=O)N(C)[C@@H](C)c2ccccn2)ccn1C	195149182	JLGUGFDQGVDJJX-LBPRGKRZSA-N	257.337	2.562	0	50	CFAA	
Cc1cc(C(=O)N(C)Cc2noc(C(C)C)n2)c(C)o1	82167130	SWALIXIOMCATME-UHFFFAOYSA-N	277.324	2.675	0	50	CFAA	
Cc1nnc(-c2ccc([C@@H](C)N3CCOCC3)cc2)s1	426634345	UQZLQJBQPSVEJO-LLVKDONJSA-N	289.404	2.907	0	50	CFAA	
CCCCn1nc(CCSC)nc1-c1ccon1	96160986	KHIFZSMHORWPMH-UHFFFAOYSA-N	266.370	2.639	0	50	CFAA	
CO[C@@H]1CCN(C(=O)Nc2cc(F)cc(F)c2Cl)C1	97495444	ACXPGNLAHXDYGS-MRVPVSSYSA-N	290.697	2.871	0	50	CFAA	
C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1ccc(F)cc1	294180157	JQSXOZPRRRAUGC-SJCJKPOMSA-N	289.350	2.786	0	50	CFAA	
Cc1[nH]c2c(C(=O)NC[C@@H](O)c3ccco3)cccc2c1C	96160616	PPQCONZLAYHTDL-CQSZACIVSA-N	298.342	2.841	0	50	CFAA	
COc1ccc2c(c1)CN(C(=O)c1ncoc1C1CC1)CC2	294233057	SWUMFXOILAPLST-UHFFFAOYSA-N	298.342	2.759	0	50	CFAA	
O=C(Nc1nc(C2CCOCC2)cs1)c1ccsn1	295638720	DHFLCIDNKSFPHM-UHFFFAOYSA-N	295.389	2.746	0	50	CFAA	
O=C(O)[C@@H](c1cc(F)cc(Cl)c1)N1CCSCC1	95387076	HCIJFGIUNKXFIV-LLVKDONJSA-N	289.759	2.654	0	50	CFAA	
CC[C@H](O)CN[C@H](c1ccc(OC)cc1)C(C)C	182051196	PIZVUHKMJMEDQM-ZFWWWQNUSA-N	251.370	2.753	0	50	CFAA	
C[C@@H](c1ccccn1)N1CC[C@@H](C)[C@H](n2ccnc2)C1	245735415	WPCIPBUKEPRQOK-IJEWVQPXSA-N	270.380	2.922	0	50	CFAA	
c1cc(CCN2CC[C@H](n3cnc4c3CCCC4)C2)ccn1	299747695	DSATUDLCFRRBJM-INIZCTEOSA-N	296.418	2.646	0	50	CFAA	
CCC1=NO[C@@H](CN(C)Cc2ccccc2-n2cccn2)C1	252481674	CQFIKXHXZKDGDL-MRXNPFEDSA-N	298.390	2.859	0	50	CFAA	
CCc1ccc(CN2CCC[C@@H](c3ncc[nH]3)C2)nc1	252481597	COYFQBKHCVHTAC-CQSZACIVSA-N	270.380	2.747	0	50	CFAA	
CC[C@@H](NC(=O)c1ccncc1C)c1nccs1	471834434	DUJNNJYMKWJLHA-LLVKDONJSA-N	261.350	2.728	0	50	CFAA	
Cc1nc(C)c(C(=O)N(C)Cc2ccc3c(c2)CN(C)C3)o1	823806236	FLCHPJKTOVFRRE-UHFFFAOYSA-N	299.374	2.509	0	50	CFAA	
CS[C@H](C)CCN1CCN(C(=O)c2ccccc2)CC1	824870978	FHDXEOADOSBLGJ-CQSZACIVSA-N	292.448	2.586	0	50	CFAA	
O=C(CCCc1cccs1)N1CCc2nocc2C1	670467415	RLXZZDSTZSVEOO-UHFFFAOYSA-N	276.361	2.644	0	50	CFAA	
Cc1nnc(CN(C)Cc2nc3cccc(C)c3[nH]2)s1	670461307	HHZJBOCEILRKHS-UHFFFAOYSA-N	287.392	2.663	0	50	CFAA	
CC1(C)CC[C@@H](O)[C@H](CNC(=O)OC(C)(C)C)C1	1554713308	RJYPENMDGNVPEZ-WDEREUQCSA-N	257.374	2.698	0	50	CFAA	
C[C@@H](c1noc(-c2n[nH]c3c2CCCCC3)n1)n1ccnc1	170609055	PIBDNMQKIZEZIX-JTQLQIEISA-N	298.350	2.534	0	50	CFAA	
CCCCN(CCCC)C(=O)c1nn(C)cc1C	408521451	USKDQQZCFHDSDL-UHFFFAOYSA-N	251.374	2.771	0	50	CFAA	
Nc1ccc(-c2cccc(C(=O)N3CCCC3)c2)cn1	85476800	AXOZWUKTUHSHEW-UHFFFAOYSA-N	267.332	2.567	0	50	CFAA	in-vitro
CSC[C@@H](C)C(=O)N(C)CCc1nc2ccccc2[nH]1	585130355	NUXSYDPHBHTTPX-LLVKDONJSA-N	291.420	2.563	0	50	CFAA	
FC(F)Oc1ccccc1CCN[C@@H]1CCCOC1	188725835	SGJCBPLOOAAQCO-GFCCVEGCSA-N	271.307	2.599	0	50	CFAA	
CCC[C@]1(COC)CCCN1C(=O)Cc1c(C)noc1C	192751662	ZOCQMWYTTPJRMY-MRXNPFEDSA-N	294.395	2.642	0	50	CFAA	
CC(C)(CC(=O)NC1(c2nnc[nH]2)CCC1)c1ccccc1	193189403	SKBLCXUENXJDKF-UHFFFAOYSA-N	298.390	2.668	0	50	CFAA	
C[C@@]1(Cc2cccc(F)c2)CCCN1C(=O)[C@H]1CCCO1	572882283	GOELNLHSOKMONV-WBVHZDCISA-N	291.366	2.928	0	50	CFAA	
C[C@@H](NC1CCC(=C2CCC2)CC1)c1ncn(C)n1	583651301	KJEHJGMSTJYPLY-LLVKDONJSA-N	260.385	2.889	0	50	CFAA	
Cc1nc(-c2nnc3n2C[C@H](Cc2ccccc2)C3)co1	1800413569	IRCLMNGXPBYHHB-CYBMUJFWSA-N	280.331	2.657	0	50	CFAA	
CC(C)Oc1ccc(-c2ccc(C(=O)O)nn2)cc1	215804817	XSTXYRZIFSDKHW-UHFFFAOYSA-N	258.277	2.629	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC1CCCC1)C(=O)O	2383887	GBTWGGHVJJRREA-JTQLQIEISA-N	257.330	2.545	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CCCN1CCCc1ccc(Cl)cc1	262603574	AIWHTGGLEMYKPS-ZDUSSCGKSA-N	267.756	2.822	0	50	CFAA	
O=C1N=C(Nc2ccccn2)S[C@H]1Cc1ccccc1	5556667	UYUQMWJRRJSXEU-LBPRGKRZSA-N	283.356	2.734	0	50	CFAA	
O=C(c1ccc2sc(S)nc2c1)N1CCCC1	5687868	IVYSYWZDWKLKOO-UHFFFAOYSA-N	264.375	2.821	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1	100218328	GGRXHCDVNPOPQW-ZSOGYDGISA-N	289.331	2.651	0	50	CFAA	in-vitro
C[C@H]1C[C@@H](C)CN(C(=O)Cc2c[nH]c3ncccc23)[C@@H]1C	354688463	SEOZNPNROXBDKO-FRRDWIJNSA-N	285.391	2.998	0	50	CFAA	
CC[C@@]1(C)COCCN1C(=O)C(F)(F)c1ncccc1C	784583375	PUBMLEYTYKAIEF-AWEZNQCLSA-N	298.333	2.509	0	50	CFAA	
C[C@@H](C(=O)O)N(Cc1cccc2nsnc12)C1CCC1	851708325	UJFXHDSUSTTXRI-VIFPVBQESA-N	291.376	2.519	0	50	CFAA	
O=C1CCC[C@H](c2cn(CC3C[C@H]4C[C@@H]4C3)nn2)C1	864647326	LVTOHSWKHLDZLA-AVGNSLFASA-N	259.353	2.551	0	50	CFAA	
Cn1cncc1CC(=O)N1CC(C)(C)[C@@H]1c1ccccc1	952887972	IHWRPKRRABHWHT-INIZCTEOSA-N	283.375	2.572	0	50	CFAA	
O=C(NC1CCC(C(=O)O)CC1)c1cccc(F)c1Cl	147364663	VEBWUPXWILLZKN-UHFFFAOYSA-N	299.729	2.852	0	50	CFAA	
CCc1nc(C)cc(NCc2ccccc2OC)n1	65398084	MWJBYSZGCKNKFO-UHFFFAOYSA-N	257.337	2.968	0	50	CFAA	
Cc1ccsc1[C@H]1C[C@@H]1C(=O)NCC(=O)C(C)C	135108077	DYUBQAFBVLJQKH-QWRGUYRKSA-N	265.378	2.501	0	50	CFAA	
COC(=O)c1ccc(NC(=O)COc2ccccc2C)cc1	130103	NVJUBHVEKOQCAD-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
CN(C)C[C@H](O)Cn1c2ccccc2c2ccccc21	134434	PRJKISUGFXPPMT-ZDUSSCGKSA-N	268.360	2.717	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccccc2C)CC1	239577	PIEWWGWNQPJQND-UHFFFAOYSA-N	261.365	2.770	0	50	CFAA	
COC[C@@H](C)NCc1cc(Br)ccc1OC	292784	NXIASJWGKWHGDA-SECBINFHSA-N	288.185	2.582	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)Cc1ccccc1	451691	AZNNGAOJEXZGMW-UHFFFAOYSA-N	268.316	2.826	0	50	CFAA	
O=C(c1cc2ccccc2o1)c1nc2c(n1O)CCCC2	2332491	ITTYHIBRHXFTPK-UHFFFAOYSA-N	282.299	2.976	0	50	CFAA	
C[C@@H]1C[C@@H](O)N(C(=O)c2ccccc2)N1Cc1ccccc1	2490172	KLQIBOUOEIPJNC-RHSMWYFYSA-N	296.370	2.657	0	50	CFAA	
O=C([C@H]1CC(c2ccc(Cl)cc2)=NO1)N1CCCCC1	4505055	QZKYHLJOQNGICE-CQSZACIVSA-N	292.766	2.846	0	50	CFAA	
Cn1nnnc1NCc1ccc(-c2cccc(Cl)c2)o1	4512860	TVFIOOBCIGRLEE-UHFFFAOYSA-N	289.726	2.736	0	50	CFAA	
O=C(NC[C@@H]1CCCCN1C1CC1)c1cccc(F)c1	225495700	ZHVWFTUANXTCLZ-HNNXBMFYSA-N	276.355	2.572	0	50	CFAA	
CC1=NN(C(=N)c2ccccc2)[C@](O)(c2ccccc2)C1	22034102	JDJWBIAFCDVPFG-QGZVFWFLSA-N	279.343	2.939	0	50	CFAA	
CCSc1ccccc1NC(=O)[C@H]1CCCO1	55703551	MTZPQQDEMVVIKV-LLVKDONJSA-N	251.351	2.916	0	50	CFAA	
CN(Cc1ccco1)C(=O)c1ccc2sc(N)nc2c1	20363454	QWVAGFWEOROVRS-UHFFFAOYSA-N	287.344	2.744	0	50	CFAA	
Cn1ccc2c(NC(=O)c3cccnc3)cccc21	61719620	GDOYWZHXKBCVLV-UHFFFAOYSA-N	251.289	2.826	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c(=O)[nH]1	67805112	TZKBXHANDGNZBU-OAHLLOKOSA-N	296.370	2.703	0	50	CFAA	
Cc1noc(C)c1C(=O)N(C)[C@@H](C)c1cccnc1	67490156	AGDCFCOQVPQMEP-JTQLQIEISA-N	259.309	2.520	0	50	CFAA	
Cc1cc(C)c(NC(N)=S)c(Br)c1	67800148	ZLQZWZJOOWAYCG-UHFFFAOYSA-N	259.172	2.721	0	50	CFAA	
COC[C@@H]1CCC[C@@H]1NC(=O)CCc1cccc(F)c1	1074539654	XFAKYKUBPWXPPL-ZFWWWQNUSA-N	279.355	2.690	0	50	CFAA	
Clc1nc(NCc2cc[nH]n2)c2ccsc2n1	229290681	NPQLTDGFZITQIW-UHFFFAOYSA-N	265.729	2.680	0	50	CFAA	
COC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1	35364675	OACWRRPQDLJKOA-UHFFFAOYSA-N	259.183	2.853	0	50	CFAA	
CN1CCCN(C(=O)C2CC=CC2)c2cc(F)ccc21	122845805	JFDQHFZKSQKYII-UHFFFAOYSA-N	274.339	2.965	0	50	CFAA	
Cc1cccnc1CNC(=O)N1CCc2sccc2C1	171708878	NYNUJGPVANRDOY-UHFFFAOYSA-N	287.388	2.719	0	50	CFAA	
CC1=CCN(Cc2cc(Cl)ccc2OCC(=O)O)CC1	216140771	CMRAVPHVFNUAAK-UHFFFAOYSA-N	295.766	2.955	0	50	CFAA	
COc1cccc([C@H]2CCCCN2CCC(=O)O)c1	72147254	WLGSNBNZUUOKPT-CQSZACIVSA-N	263.337	2.697	0	50	CFAA	
FC1(F)CCN(Cc2cnc(-c3ccccn3)nc2)CC1	215096227	KTLSNKPDVOVUAG-UHFFFAOYSA-N	290.317	2.770	0	50	CFAA	
CC(C)(C)OC(=O)C1CCN(C[C@H]2CCC(C)(C)O2)CC1	253428992	GFBIJFFJLIPYJW-CQSZACIVSA-N	297.439	2.998	0	50	CFAA	
COC1CCC(CNC(=O)N2Cc3ccccc3C2)CC1	335833498	IOVJWDISEUIFIR-UHFFFAOYSA-N	288.391	2.917	0	50	CFAA	
CCN1CCC[C@@H](c2nccn2-c2ccc3cn[nH]c3c2)C1	71762340	ZJFOTERVNAXQGN-CQSZACIVSA-N	295.390	2.948	0	50	CFAA	
O=C(c1cnn2c1CCCC2)N1CCCc2cc(F)ccc21	126204340	HFXLJQIJNBJSCV-UHFFFAOYSA-N	299.349	2.952	0	50	CFAA	
CN(C(=O)Cc1ccc(Cl)cc1F)[C@H]1CCCC[C@@H]1O	72116141	VPHQXTHFSMJJRJ-KBPBESRZSA-N	299.773	2.784	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@H](C)N(Cc2nnnn2C2CC2)C1	155240628	YFIXCAYYQBTSOM-KBPBESRZSA-N	297.406	2.694	0	50	CFAA	
Cc1nc2ccccc2c(N2CC[C@@H](CC(N)=O)C2)c1C	367927238	NSYOYBVJFSTQKB-ZDUSSCGKSA-N	283.375	2.553	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]([C@@H](C)N)C1	156459675	WRMIKHABLSAKSM-OHFALNGGSA-N	286.419	2.684	0	50	CFAA	
CC(C)c1nccn1[C@@H](C)C(=O)N1C[C@H]2CC=CC[C@H]2C1	71750754	LOBFTDTUTHSAIP-SOUVJXGZSA-N	287.407	2.992	0	50	CFAA	
O=C(Nc1cccc2cnccc12)[C@H]1CCn2ccnc2C1	158279863	MBHBCICYHDCRNC-LBPRGKRZSA-N	292.342	2.632	0	50	CFAA	
Cc1cn2c(n1)[C@H](CNC(=O)c1ccsc1C)CCC2	334642874	BHICQKZWYGOBKQ-LBPRGKRZSA-N	289.404	2.869	0	50	CFAA	
O=S(=O)(C[C@@H]1CCCCC1(F)F)C1CCC1	334676666	WVPXNYHONDCSPQ-VIFPVBQESA-N	252.326	2.779	0	50	CFAA	
C[C@H]1CCN(C(=O)N2CC(C)(C)[C@H]2c2ccncc2)C1	335307518	WELVTKNLNQWQRX-GXTWGEPZSA-N	273.380	2.926	0	50	CFAA	
Oc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1Cl	87810071	LRDBJNXAYPUYNA-MRVPVSSYSA-N	266.684	2.600	0	50	CFAA	
CN(CCc1ccnn1C)[C@H]1CCCN(c2ccccc2)C1	241466171	NVFTWMLIRHOSIU-SFHVURJKSA-N	298.434	2.563	0	50	CFAA	
c1cc(-c2cnn([C@H]3CCCCO3)c2)n2nccc2c1	426541240	IQORUCBGUQQIKP-OAHLLOKOSA-N	268.320	2.897	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](c2nccn2C)C(C)C)c(F)c1	223956853	ZURRSAAQKVHXPZ-AWEZNQCLSA-N	289.354	2.995	0	50	CFAA	
CCc1cc(CNC(=O)c2cccc(-c3cc[nH]n3)c2)on1	426563568	XSMRYUBNUWYBGZ-UHFFFAOYSA-N	296.330	2.557	0	50	CFAA	
O=C(CCc1cncnc1)Nc1ccc2c(c1)CCC2	291993245	LGZKAZAOFVYRBM-UHFFFAOYSA-N	267.332	2.537	0	50	CFAA	
O=C(NCCCc1ccco1)[C@H]1COc2ccccc2C1	95530589	QBSINWIWVMWKDE-CQSZACIVSA-N	285.343	2.580	0	50	CFAA	
COC(=O)C1CCC(C(=O)N(C2CC2)[C@H](C)C2CC2)CC1	179481647	KCKRFICWDOFYEQ-LMWSTFAQSA-N	293.407	2.755	0	50	CFAA	
CCN(CC)C(=O)c1cccc(C2CCNCC2)c1	149952352	CAOCVPWLIMGJPF-UHFFFAOYSA-N	260.381	2.636	0	50	CFAA	
CCN(CCc1nc2ccccc2[nH]1)Cc1cnn(CC)c1	97436870	JHZNZIJFBLRDTC-UHFFFAOYSA-N	297.406	2.844	0	50	CFAA	
Cc1ccncc1C(=O)N1CCC([C@@H]2CCCCO2)CC1	619168648	DNXNXIKBFCFYJV-INIZCTEOSA-N	288.391	2.811	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1ccc(N(C)C)nc1)C2	91288650	AAVRYBRUQSYFIR-CQSZACIVSA-N	298.386	2.950	0	50	CFAA	
CN1CCCCC[C@H]1C(=O)NCCCc1ccccc1F	97594847	ZKXHKPWORVVVHG-INIZCTEOSA-N	292.398	2.749	0	50	CFAA	
CCN(CCNC(=O)[C@@H]1CC1(C)C)c1cccc(C)c1	337171905	GDVXQHQCGHXZIE-HNNXBMFYSA-N	274.408	2.984	0	50	CFAA	
CCc1cc(CNCc2cc(=O)c3cc(C)ccc3[nH]2)on1	91326165	HBVDCFVOOLNLQN-UHFFFAOYSA-N	297.358	2.677	0	50	CFAA	
Cc1nn(C)c(C)c1C(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21	295550242	TXQVKZIPZKHUIE-QMTHXVAHSA-N	299.374	2.679	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N[C@H]1CCCN(c2ccccc2F)C1	245759128	ZACYIEGRYIVYDK-FRRDWIJNSA-N	276.355	2.567	0	50	CFAA	
CC(C)(CN1CCCCCC1)NC(=O)C[C@H]1CCCOC1	534581085	XSVUVIGSFSWRRH-OAHLLOKOSA-N	296.455	2.574	0	50	CFAA	
CCOc1ccnc(NC[C@H]2CCN(C3CCCC3)C2)n1	534655193	FBKCSNDFRPJORK-CYBMUJFWSA-N	290.411	2.552	0	50	CFAA	
C[C@@H](c1ccc(-c2cnn(CC(=O)O)c2)cc1)N1CCCC1	534642897	HEXSTPOQKKOBKO-ZDUSSCGKSA-N	299.374	2.792	0	50	CFAA	
Cc1ncsc1CN[C@H](C)c1ncc(Cl)n1C	585135102	XQZJHMUYWFIOSI-MRVPVSSYSA-N	270.789	2.689	0	50	CFAA	
Cc1cccc(CC2CN(C(=O)[C@@H]3C[C@H]4CC[C@H]3O4)C2)c1	674734145	AVIJNWNTWCVHKK-BRWVUGGUSA-N	285.387	2.563	0	50	CFAA	
CSCC1CCN(CC(=O)N(C)c2ccccc2)CC1	244584365	CXZPVRJPMGVKMW-UHFFFAOYSA-N	292.448	2.724	0	50	CFAA	
CCn1nc(C)c(Nc2ncncc2Br)c1C	268835833	UIQOBJGFVCVTFX-UHFFFAOYSA-N	296.172	2.816	0	50	CFAA	
CC(C)(C)C[C@H]1CCN(C(=O)c2ccc[n+]([O-])c2)C1(C)C	408521399	SGFWUMMSZNWEJG-CQSZACIVSA-N	290.407	2.997	0	50	CFAA	
O=C(O)[C@H]1CCCCN1Cc1cc2ccccc2o1	86729467	PJJKJCXEOSAABP-CYBMUJFWSA-N	259.305	2.872	0	50	CFAA	
CCCn1nccc1NC(=O)N[C@@H](C)c1cccc(O)c1	170706894	ONCYDAKPVCJRAL-NSHDSACASA-N	288.351	2.881	0	50	CFAA	
C[C@@]1(c2nc(-c3ccccc3-n3cccn3)no2)CCCO1	273856996	MKZURZLLBWPNEQ-INIZCTEOSA-N	296.330	2.948	0	50	CFAA	
Cc1cc(NC(=O)c2ccc(C3CCOCC3)cc2)n[nH]1	639540710	LMOJVKPGMAEPLD-UHFFFAOYSA-N	285.347	2.864	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CCc3ccccc3C2)cnc1O	581887187	HPARUGUZUAEFKA-CQSZACIVSA-N	282.343	2.839	0	50	CFAA	
Cc1ccnc(C(F)(F)F)c1NC(=O)[C@@H]1CCCOC1	1615553214	VKDVBUIDNOPQHT-SECBINFHSA-N	288.269	2.774	0	50	CFAA	
CN1CC[C@@H](CN(C)Cc2ccc(Cl)c(F)c2)C1	216479602	ZNWMEBREPBJVJE-GFCCVEGCSA-N	270.779	2.863	0	50	CFAA	
Fc1ccccc1[C@@H](CNc1cnccn1)N1CCCC1	1506403307	SWPGOZIHMDRENV-OAHLLOKOSA-N	286.354	2.865	0	50	CFAA	
O=C1c2ccccc2C(=O)N1Cc1cnc(Cl)s1	1394824	KZDJNJBEHMLRES-UHFFFAOYSA-N	278.720	2.593	0	50	CFAA	in-vitro
O=C(NCc1ccccn1)c1ccccc1Br	3880624	CUFARJMTLPTDTM-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(c1ncccc1C(=O)O)C2	1704327855	IJLMEYMVXZLZPQ-CJNGLKHVSA-N	290.363	2.565	0	50	CFAA	
Sc1nnc(-c2cccnc2)n1-c1ccccc1	5687925	MXPQWTUKCULYHR-UHFFFAOYSA-N	254.318	2.618	0	50	CFAA	
C[C@@H]1CCCN(C[C@@H](O)COCc2ccc(Cl)cc2)C1	11847295	KKCDJKPEBVZDHO-CZUORRHYSA-N	297.826	2.949	0	50	CFAA	
CCCc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1	16602437	PLNBQNKPKRZGSR-WFASDCNBSA-N	261.365	2.936	0	50	CFAA	
CCc1ccc(OCCCCN2CCOCC2)cc1	19642990	XUTHVGUGPPIPQI-UHFFFAOYSA-N	263.381	2.740	0	50	CFAA	
c1coc(C2CCN(Cc3ccc4nonc4c3)CC2)n1	931443875	GYOFCANBVJAFAW-UHFFFAOYSA-N	284.319	2.590	0	50	CFAA	
Cc1nsc(NC[C@H]2CCCC[C@@H]2N2CCCC2)n1	952992115	ASKKBTGBHZRZIV-OLZOCXBDSA-N	280.441	2.913	0	50	CFAA	
Cc1nn(-c2ccccc2)cc1CN[C@@H](C)c1cnc[nH]1	1875285522	PQLGQQRMNIRBRY-ZDUSSCGKSA-N	281.363	2.755	0	50	CFAA	
CC(C)(C)OC(=O)NC1CC2(C1)CC1(CC(C(=O)O)C1)C2	1772716981	KFROAIPTLDELOR-UHFFFAOYSA-N	295.379	2.935	0	50	CFAA	
O[C@H]1CC[C@@]2(CCCNC2)c2ccc(Cl)cc21	1775964962	NUEDQKVIBXPMJH-UONOGXRCSA-N	251.757	2.788	0	50	CFAA	
COc1ncccc1NC(=O)[C@H](F)[C@@H](C)C(F)(F)F	1775999896	XSGGVHDNFXQJRJ-HTRCEHHLSA-N	280.221	2.565	0	50	CFAA	
C[C@H]1CN(CCOc2ccc(Cl)cc2)C[C@H](C)O1	20118685	UCRCOSPLMJUXIB-RYUDHWBXSA-N	269.772	2.828	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1	238002886	XZCXDTDVBBUPLU-ZIAGYGMSSA-N	273.332	2.647	0	50	CFAA	
CO[C@@H](CNc1nc2ccccc2nc1C)C(F)(F)F	733302558	AZAXROUEBWIMAX-NSHDSACASA-N	285.269	2.927	0	50	CFAA	
OCCCNCc1ccc(Cc2ccccc2)cc1	2325777667	UEGZDDKXAYFWLW-UHFFFAOYSA-N	255.361	2.749	0	50	CFAA	
C[C@@H]1CCc2c(sc3ncn(-n4cccc4)c(=O)c23)C1	91850	FMNYMRCBLVXFQX-SNVBAGLBSA-N	285.372	2.696	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1Cl	310594	IFRFRSPLRDHXQH-LLVKDONJSA-N	294.782	2.844	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N1C[C@H](C)O[C@H](C)C1	397106	DAZJRZBICONGQO-TXEJJXNPSA-N	278.352	2.645	0	50	CFAA	
CCOc1cc(C(=O)NC2CC2)cc(OCC)c1OCC	433674	OCMSCMBWUTUSDX-UHFFFAOYSA-N	293.363	2.775	0	50	CFAA	
O=C(OC1CCCCC1)C(=O)OC1CCCCC1	1693278	YJZRTAHDRCUJQT-UHFFFAOYSA-N	254.326	2.738	0	50	CFAA	
O=C(c1cccc2ncsc12)N1CC(c2ccccn2)C1	2356135926	YUQUOEINGBVRIC-UHFFFAOYSA-N	295.367	2.931	0	50	CFAA	
COc1ccc2c(c1)CCc1c(C(=O)N3CCCC3)noc1-2	2466023	SSQHVKWEEQHREF-UHFFFAOYSA-N	298.342	2.685	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N1CCCC1	2994676	MUDKUFNMXMBOKK-UHFFFAOYSA-N	253.729	2.650	0	50	CFAA	
COc1ccc(OCC(=O)Nc2cccc(OC)c2)cc1	3607680	MSKGBNCARNUVGQ-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	4731829	DUCUPZKYPTUOMK-GHMZBOCLSA-N	294.782	2.608	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	4833507	HTLOKPJDXKMQHC-WDEREUQCSA-N	279.311	2.964	0	50	CFAA	
CCOC(=O)c1c(C)nsc1NC(=O)c1cccs1	6726294	IIBZGXJEJSCTGS-UHFFFAOYSA-N	296.373	2.942	0	50	CFAA	
CCn1ccc(C(=O)Nc2cc(Cl)ccc2OC)n1	6727017	JCSDAAZVSFHHGK-UHFFFAOYSA-N	279.727	2.817	0	50	CFAA	
CCCc1cc(NC(=O)CO[C@H]2CCCC[C@@H]2C)n[nH]1	112911028	VEYXTKGAMDDTOY-AAEUAGOBSA-N	279.384	2.896	0	50	CFAA	
COc1cc(-c2cccc(-c3cc[nH]n3)c2)ncn1	23231830	WNSIUXJHFRCIHP-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
Cc1nc(C(=O)N[C@H](C)CCc2ccccc2)co1	22538465	KCQWODRYZUIKSI-LLVKDONJSA-N	258.321	2.734	0	50	CFAA	
Cc1cccc([C@@H](C(=O)N(C)Cc2ccco2)N(C)C)c1	65535091	GKZCXSWXSUYYGT-INIZCTEOSA-N	286.375	2.849	0	50	CFAA	
CCOC(=O)c1ncoc1COCc1ccccc1	404533010	AOWCIDLRYLQCOO-UHFFFAOYSA-N	261.277	2.568	0	50	CFAA	
COc1cc(-c2cccs2)cc2c1OCCNC2	67973570	QKPOAUPXFNLXKR-UHFFFAOYSA-N	261.346	2.906	0	50	CFAA	
CCn1ccnc1[C@@H]1CCCCN1C(=O)c1cccn1C	253430295	FBECJNZRJSBHSX-ZDUSSCGKSA-N	286.379	2.609	0	50	CFAA	
CN1CC[C@H]2CN(Cc3c(F)ccc(Cl)c3F)C[C@H]21	215073439	OTCCBFIWAARFML-TVQRCGJNSA-N	286.753	2.754	0	50	CFAA	
OC1(Cc2cccc(F)c2)CC(NC[C@@H]2CCC=CO2)C1	365122770	SMZHWEVVBQXRCA-CGZBRXJRSA-N	291.366	2.544	0	50	CFAA	
Cc1cccc(CN2CCN(C)[C@H](c3ccccc3)C2)n1	215618223	VTXDCMFQXRPPMT-SFHVURJKSA-N	281.403	2.879	0	50	CFAA	
Cc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72119332	AKYRFLNSIAZICD-GFCCVEGCSA-N	255.321	2.511	0	50	CFAA	
CC(C)CC[C@](C)(O)CNCc1n[nH]c2ccccc12	607168493	YYAQLDMSBWQNAY-INIZCTEOSA-N	275.396	2.840	0	50	CFAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)[C@@H]1CCOC1	132207133	JOZNWZXMXCYGNC-GBJTYRQASA-N	265.397	2.840	0	50	CFAA	
CN(C)c1ccccc1CNCCc1ccc(O)cc1	340176433	ZEYPRTHNIAFWIE-UHFFFAOYSA-N	270.376	2.791	0	50	CFAA	
COc1ccc(-c2cccc(-n3cnnc3)c2)c(OC)c1	426541287	JTUUQOBSIRGVJK-UHFFFAOYSA-N	281.315	2.952	0	50	CFAA	
CC(C)CO[C@H]1CCN(C(=O)c2ccc(N(C)C)cc2)C1	161674577	SZYSYTAPPIZEMB-INIZCTEOSA-N	290.407	2.640	0	50	CFAA	
CN(C)c1ccc(-c2cc(F)cc3cccnc23)nn1	97674084	JEVDITPLKVDOMJ-UHFFFAOYSA-N	268.295	2.897	0	50	CFAA	
C[C@H](NC(=O)c1ccc2[nH]c(CO)nc2c1)C1=CCCCC1	97213374	SSEUWVXDJWIJHR-NSHDSACASA-N	299.374	2.674	0	50	CFAA	
Cc1nnc(-c2cccc(-c3ccc(=O)[nH]c3)c2)s1	96162476	MMUONMCQRAFYCF-UHFFFAOYSA-N	269.329	2.869	0	50	CFAA	
O=C(/C=C/c1ccccc1)N1CCC[C@@]2(CCOC2)C1	91620258	RCSJYSOMUQVWQG-IWAYRVGRSA-N	271.360	2.729	0	50	CFAA	
C[C@@H]1CCN(Cc2cnc3ccccn23)C[C@H]1n1ccnc1	245592636	KXUQRNXNKQXREX-GDBMZVCRSA-N	295.390	2.614	0	50	CFAA	
COC1(OC)[C@@H]2[C@@H]3[C@H]4c5ccccc5[C@@H]5[C@H]3[C@H]1[C@@H]1[C@H]5[C@@H]4[C@@H]21	254701143	IXJVHNRUAPNVNA-HSHAUAAJSA-N	280.367	2.854	0	50	CFAA	
O=C(CCCCCn1cccc1)NCc1ccccn1	604418685	HJQBKNBYDSXUPM-UHFFFAOYSA-N	271.364	2.760	0	50	CFAA	
COC[C@@H]1CCCN1C(=O)N[C@H]1CCCc2ccccc21	534659071	BAFMNFZHWNDLEB-HOCLYGCPSA-N	288.391	2.884	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)C(=O)C[C@H]1CCOC1	351545935	YEUIAGLQVRCDIE-LLVKDONJSA-N	297.782	2.734	0	50	CFAA	
Cc1cc2cc(NC(=O)CCC(=O)N(C)C)ccc2o1	828062054	ZFZWFPTYQNGWIA-UHFFFAOYSA-N	274.320	2.548	0	50	CFAA	
CC[C@H](Cn1cnc2c(C)cc(Cl)cc2c1=O)N(C)C	584900920	CTBFSRXUCNIDCU-GFCCVEGCSA-N	293.798	2.699	0	50	CFAA	
C[C@@H](CCC(=O)N(C)Cc1cccc(O)c1)N1CCCC1	584899409	GDOIUXJONXSOJW-AWEZNQCLSA-N	290.407	2.615	0	50	CFAA	
c1ccc(CCN2CC[C@H](C3CCNCC3)C2)cc1	71422252	PAUPVPHCSXHNKM-KRWDZBQOSA-N	258.409	2.551	0	50	CFAA	
CC(C)Cc1nc(=N[C@H](C)c2ncccc2F)s[nH]1	408523030	GAEJJORAMMSNRQ-SECBINFHSA-N	280.372	2.866	0	50	CFAA	
Cc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)s1	170090772	XSGDUAHVOPFQFU-CQSZACIVSA-N	275.373	2.842	0	50	CFAA	
C[C@H](CCN1CCC[C@H](S(C)(=O)=O)C1)c1ccccc1	278499340	NGHNZZFELNBHNY-ZBFHGGJFSA-N	295.448	2.689	0	50	CFAA	
CCn1nccc1-c1ccc(NC[C@@H]2CCCO2)nc1	629702170	IVYINBKVDNSDCA-ZDUSSCGKSA-N	272.352	2.556	0	50	CFAA	
CO[C@@H](c1nc(Cc2ccc3c[nH]nc3c2)no1)C1CC1	585084251	RIXKYDUJWLSLHI-CQSZACIVSA-N	284.319	2.634	0	50	CFAA	
Cn1cccc1C(=O)N[C@H]1CC[C@H](Nc2ccccn2)CC1	552035114	JDWGBVBWSKHIOJ-HDJSIYSDSA-N	298.390	2.573	0	50	CFAA	
O=C(CN1CCCC1=O)N1CCCC2(CCCCC2)CC1	188589517	XMPPPXRAOUPGHX-UHFFFAOYSA-N	292.423	2.572	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)[C@H]1CCCO[C@H]1C	190176643	BZLZAGBTPLNJMQ-ONGXEEELSA-N	264.325	2.614	0	50	CFAA	
CO[C@H]1CC[C@@H](NC(=O)NCCCc2cccc(F)c2)C1	191382640	BMCZWSIPKJSALE-CABCVRRESA-N	294.370	2.625	0	50	CFAA	
Cc1nc(NC[C@H]2C[C@@H](N(C)C)C2)cc(-c2cccnc2)n1	656212015	WCBJRINCISFIDA-OTVXOJSOSA-N	297.406	2.599	0	50	CFAA	
Cc1cc(O)nc(NC[C@@H](C)Oc2ccccc2C)n1	1615057584	UDJATOBPFCHWOF-GFCCVEGCSA-N	273.336	2.678	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	101442396	MWBUDQFBEFLOSE-VTPLQMEGSA-N	273.332	2.680	0	50	CFAA	
CC(C)n1ccnc1CN(C)C[C@H](O)c1ccccc1	215007299	UHRCIPZCUGURRY-HNNXBMFYSA-N	273.380	2.629	0	50	CFAA	
CCC(CC)(CO)CN(C)c1ccc(C(C)=O)cn1	1529181287	LVXIQJUGEWROSP-UHFFFAOYSA-N	264.369	2.519	0	50	CFAA	
COCCCNC(=O)CCSc1ccc(Cl)cc1	2965085	PJUYJZHIWDJTOL-UHFFFAOYSA-N	287.812	2.975	0	50	CFAA	
Cc1cnnc(N2CCC(C(F)(F)F)CC2)c1C	1857671015	KZIVGJHQHHGFCR-UHFFFAOYSA-N	259.275	2.872	0	50	CFAA	
O=C(O)Cc1cccc(-c2cccc3ccnn23)c1	1875250308	OBCRMTKPUJBJHE-UHFFFAOYSA-N	252.273	2.628	0	50	CFAA	
CCOC(=O)CC(=O)c1ccccc1Br	2575912	IFSMFGOJDWUHEW-UHFFFAOYSA-N	271.110	2.585	0	50	CFAA	in-vitro
CCOC(=O)/C=C(\C)NC(=O)c1ccc(Cl)cc1	5195207	LOGJYJNZFCVTGC-CMDGGOBGSA-N	267.712	2.537	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)N1CCC[C@H]1C1(O)CC1	1772816644	QYUBEOMPWWEBJI-ZDUSSCGKSA-N	297.757	2.538	0	50	CFAA	
CCCC(=O)N(CC)Cc1cc2cc(C)ccc2[nH]c1=O	5197956	MBVLVWFYCKOALH-UHFFFAOYSA-N	286.375	2.985	0	50	CFAA	
CCOc1ccc(C(=O)Nc2ccon2)cc1OCC	13746493	BEMFQWMURMCKRF-UHFFFAOYSA-N	276.292	2.724	0	50	CFAA	
CC[C@@H](Oc1ccccc1C)C(=O)NCc1ccccn1	16602349	XHGSOJCBPZVABG-OAHLLOKOSA-N	284.359	2.864	0	50	CFAA	
CN(C)CCN(C)Cc1cccc(Cl)c1Cl	19607019	YWWQGODSAXXIFY-UHFFFAOYSA-N	261.196	2.987	0	50	CFAA	
Cc1ncc(C(=O)NCCC2=CCCCC2)c(C)n1	19936911	FJHIWYPGJNYHSF-UHFFFAOYSA-N	259.353	2.714	0	50	CFAA	
O=C(CC1CCCCC1)NCCNCc1cccc(O)c1	113354640	KQRNMAKQBNZOBZ-UHFFFAOYSA-N	290.407	2.568	0	50	CFAA	
O=C(c1ccco1)N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1	334469546	ZJOJMYUNOYLJTO-MFKMUULPSA-N	293.269	2.506	0	50	CFAA	
Cn1cnnc1[C@H]1CCCN1c1ncc(Cl)cc1Cl	252481323	CIVXDVYRYNAGTR-SNVBAGLBSA-N	298.177	2.858	0	50	CFAA	
CCN1CC[C@H](Nc2nc3cccc(C)c3s2)C1=O	801683024	IMAHBGTWSQWQAL-NSHDSACASA-N	275.377	2.637	0	50	CFAA	
O=C(Nc1nccn1-c1ccccc1)[C@@H](F)C(F)(F)F	811421926	YCENTPORYDBKAB-SECBINFHSA-N	287.216	2.711	0	50	CFAA	
Cc1cnc(C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)cc1C	827791282	NWLPULZIFHQLCA-WBVHZDCISA-N	296.370	2.958	0	50	CFAA	
CCC[C@@H]1C[C@H]1CNC(=O)/C=C/c1cc(C(=O)O)co1	1875286486	VRIJGUWXDTWKQL-ZJRFNNFUSA-N	277.320	2.543	0	50	CFAA	
CCc1cnc(O)c(C(=O)N2C[C@H](C)CCC23CC3)c1	1875313437	QKQBTFRKGXDMJY-LLVKDONJSA-N	274.364	2.754	0	50	CFAA	
COc1cccc2nc[nH]c(=NC[C@@H]3CC[C@@H]4C[C@H]34)c12	1875315560	ZKWQCOUYDHPUGY-WOPDTQHZSA-N	269.348	2.518	0	50	CFAA	
CCOc1ccc(CN2CCC[C@H](c3nc(C)no3)C2)o1	891701255	YIAYTYKQEWERIS-LBPRGKRZSA-N	291.351	2.749	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1Cc2cccnc2C1	1773397076	CYMHVRXSRAJVPF-DOMZBBRYSA-N	278.355	2.774	0	50	CFAA	
Cc1nc(C(C)C)oc1C(=O)N[C@H]1CCCC2(C1)N=N2	1775997682	JQZXMMIKIZWPJO-JTQLQIEISA-N	276.340	2.941	0	50	CFAA	
CC[C@@H](CNCCC(=O)O)Oc1ccccc1Cl	1776004750	WKUCWIFUJCPUOA-JTQLQIEISA-N	271.744	2.562	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cc2c(s1)CCCCC2	13331191	NXFZFBTUGDULCQ-LBPRGKRZSA-N	279.405	2.926	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)Nc1ccccn1	309418	XOEPKIVHZOAKTP-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
CN(c1ccccc1)S(=O)(=O)c1cccs1	339617	NYDSUQKDOZTFER-UHFFFAOYSA-N	253.348	2.573	0	50	CFAA	
CCOC(=O)CSc1nnc(C2CCCCC2)n1C	422341	PZNUIWKRRKGPPI-UHFFFAOYSA-N	283.397	2.518	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)NCc2cccnc2)c1C	464492	VLKMCAVFQGZRFA-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
Cc1ccc(C(C)C)c(OCC(=O)NC2=NCCS2)c1	513786	FKZDGYQWUHTNPX-UHFFFAOYSA-N	292.404	2.716	0	50	CFAA	
CCc1ccccc1NC(=O)C(=O)N[C@H]1CCCC[C@@H]1C	2854908	UIYCTRMRDQKSAI-JSGCOSHPSA-N	288.391	2.882	0	50	CFAA	
Nc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1	4414705	YHCFEXGSXLTSHW-UHFFFAOYSA-N	270.376	2.967	0	50	CFAA	
CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCC2	4813836	YHDWJASHHIABTO-UHFFFAOYSA-N	298.433	2.720	0	50	CFAA	
COC(=O)c1c(NC(C)=O)sc2c1CCCCC2	4902138	KQMLFZCLJHMPLU-UHFFFAOYSA-N	267.350	2.762	0	50	CFAA	
CCc1ccc(-n2cnc3ccccc3c2=O)cc1	6701746	CJNAEQODLNVUSM-UHFFFAOYSA-N	250.301	2.948	0	50	CFAA	
Cc1ccccc1CC(=O)Nc1ccc2c(c1)OCCO2	6726150	AXEDDYLZWWXJES-UHFFFAOYSA-N	283.327	2.947	0	50	CFAA	
CCOc1ccc(Cl)cc1CN[C@@H]1CN2CCC1CC2	20476877	OOKIPXSHAWRULY-OAHLLOKOSA-N	294.826	2.923	0	50	CFAA	
Cc1ccc(C2(O)CCN(CCSC(C)C)CC2)nc1	67884055	XVHZFYIEKWKWNE-UHFFFAOYSA-N	294.464	2.815	0	50	CFAA	
CN(CCn1ccc2ccccc21)C(=O)C1CCOCC1	67821061	OEJQERSQUZWVHW-UHFFFAOYSA-N	286.375	2.526	0	50	CFAA	
Cc1cnc(C)c(N2CCC3(CCCN(C)CC3)CC2)n1	67934921	ZAPIBNQWCUKHTA-UHFFFAOYSA-N	288.439	2.796	0	50	CFAA	
Nc1c(-c2ccccc2)nnn1Cc1ccccc1	347909	JTJNNNCLXPPMNC-UHFFFAOYSA-N	250.305	2.576	0	50	CFAA	biogenic
CN(C(=O)Cc1cnccn1)C1CCCCCCC1	253404871	FSKGEKJORUJDAP-UHFFFAOYSA-N	261.369	2.590	0	50	CFAA	
O=C(Nc1nc(C2CCC2)cs1)[C@@H]1C[C@H]2CC[C@@H]1O2	333968409	SVYBJEXMIFDAPS-FOGDFJRCSA-N	278.377	2.917	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@H]2CCc3ccc(F)cc32)o1	241586435	OVZMTACUWLLWIU-NSHDSACASA-N	289.262	2.534	0	50	CFAA	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)n1cccn1	44683502	OJRJUXCMHFAXDB-JTQLQIEISA-N	297.280	2.779	0	50	CFAA	
FC(F)(F)COc1ccc(Br)cn1	42388934	JSYQQBQGDIUUFS-UHFFFAOYSA-N	256.021	2.785	0	50	CFAA	
Cc1nc2ncc(-c3ccc([C@H](C)N(C)C)cc3)cn2n1	426517808	HOZXWSFIZPVPLR-NSHDSACASA-N	281.363	2.722	0	50	CFAA	
Cc1c(C(=O)N[C@H](CCN(C)C)c2ccccc2)ccn1C	426510876	QVQBINIHKVECBF-QGZVFWFLSA-N	299.418	2.756	0	50	CFAA	
Cc1ccc(-c2ccc(C(=O)N3CCC[C@@H]3CO)cc2)o1	97732428	AZSRLJXFLYKQHI-OAHLLOKOSA-N	285.343	2.852	0	50	CFAA	
COC(=O)C1(NCc2cc(C)sc2C)CCCC1	179533054	SYKWFIOLBCRWEF-UHFFFAOYSA-N	267.394	2.940	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)c3c(C)noc3C)c2)n[nH]1	338045499	WCFKJEYHXNZMHV-UHFFFAOYSA-N	297.318	2.637	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)sc1C	91713245	HPUYSHGPXOYLBU-NWDGAFQWSA-N	293.388	2.548	0	50	CFAA	
CCOc1ccccc1CN(Cc1nc(C)n[nH]1)C1CC1	244678441	ICTUMZCNPCSUCE-UHFFFAOYSA-N	286.379	2.676	0	50	CFAA	
Oc1cc(F)c(Br)c(OC(F)F)c1	263624878	UWDPBRUZAZQLEH-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1cc(C)ccn1	534642203	MHTNFVRQTLBTPL-CYBMUJFWSA-N	298.342	3.000	0	50	CFAA	
Cc1cc(N2CCC[C@H](CNC(=O)c3ccco3)C2)ccn1	370294669	RDCPAHMUDLUNHB-CQSZACIVSA-N	299.374	2.629	0	50	CFAA	
O=C(NCCCOC1CCCC1)c1cncc(Cl)c1	294952877	WBPIUZKYQBKFOU-UHFFFAOYSA-N	282.771	2.814	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)N[C@@](C)(C(=O)O)C1CC1	222164046	RLWWXXXBRZLVRI-JRPNMDOOSA-N	293.388	2.530	0	50	CFAA	
O=C1CCc2ccc(OC(=O)c3cccn3C3CC3)cc2N1	186742821	UFSQHLYKSDOAPD-UHFFFAOYSA-N	296.326	2.927	0	50	CFAA	
Cc1ocnc1C(=O)N1c2ccccc2CC1(C)C	637678910	MBVXRVZDBAFLJW-UHFFFAOYSA-N	256.305	2.965	0	50	CFAA	
CCc1ccc(NC(=O)c2ccc(C(=O)O)o2)cc1F	191598373	XHUJZOFUSAHBNT-UHFFFAOYSA-N	277.251	2.932	0	50	CFAA	
CCC1(NC(=O)c2n[nH]c3ccc(Cl)cc23)CC1	650678840	NFLUQBQFIGTQSG-UHFFFAOYSA-N	263.728	2.889	0	50	CFAA	
COc1ccc(-c2nc3ccccc3[nH]c2=O)cc1	198227	DOKNXRFHEVFZDS-UHFFFAOYSA-N	252.273	2.599	0	50	CFAA	
C[C@@H](O)CN(Cc1c(Cl)cccc1Cl)C[C@@H](C)O	217034	BBIWYAAXGZOYKA-NXEZZACHSA-N	292.206	2.557	0	50	CFAA	
CC(C)c1ccc(OC[C@@H](O)CN2CCCC2)cc1	206955	HAJBFEHBXHROOF-HNNXBMFYSA-N	263.381	2.646	0	50	CFAA	
O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CCCO1	344658	TXVHMNXBEODIHJ-OQHXTRMZSA-N	265.740	2.648	0	50	CFAA	
CN(C)c1ncccc1-c1cnc2ccccc2n1	1875249332	UNNURLICKQFSTI-UHFFFAOYSA-N	250.305	2.758	0	50	CFAA	
CC(C)(C)NC(=O)Cc1cccc(Br)c1	405569	SAYMAMMCRGZMPA-UHFFFAOYSA-N	270.170	2.906	0	50	CFAA	in-vitro
CCc1cnc(N2CCC[C@]3(CCC[C@H]3OC)C2)nc1	1704300604	XTEBWHYGICVKBS-GDBMZVCRSA-N	275.396	2.825	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)[C@@H]1CCCO1	6698787	FIUXJJITFIRDSC-PELKAZGASA-N	271.719	2.776	0	50	CFAA	
CCCCCCNC(=O)c1c(O)c2ccccc2[nH]c1=O	13125540	OYGUSVMTAGJJCT-UHFFFAOYSA-N	288.347	2.544	0	50	CFAA	aggregator
Clc1cnc2[nH]ccc2c1I	14401171	NJGCYVPPTNYVKA-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
CCCCC(=O)N1CCN(Cc2ccc(F)cc2)CC1	16579950	UJFRYIPFIGXVBM-UHFFFAOYSA-N	278.371	2.660	0	50	CFAA	
O=[S@@](C[S@@](=O)c1ccccc1)c1ccccc1	17921195	UDEYZSWVAXQISG-CALCHBBNSA-N	264.371	2.560	0	50	CFAA	
Cc1cc2nc(SCCN3CCOCC3)[nH]c2cc1C	19759026	JMRUUOVLPSXXQH-UHFFFAOYSA-N	291.420	2.604	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](CC(=O)O)c3ccccc32)n1C	317105413	POHSRARUZCGMOH-LBPRGKRZSA-N	298.342	2.552	0	50	CFAA	
COc1c(C)cc(Cl)cc1N[C@H]1CCCNC(=O)C1	639349368	MQKUBBAWMRSWLZ-NSHDSACASA-N	282.771	2.738	0	50	CFAA	
C[C@H](C(=O)O)N(C)CCCOc1cccc(Cl)c1	237422103	CCWFXYRUFMKNSC-SNVBAGLBSA-N	271.744	2.514	0	50	CFAA	
Cc1nc([C@H]2CCCCN2C(=O)c2ccoc2Cl)n[nH]1	335895877	JRLWNCZTLVMMNA-SNVBAGLBSA-N	294.742	2.727	0	50	CFAA	
CC(C)[C@H]1CN(c2nccnc2OC2CCC2)CCCO1	663948419	YSOJLFNEJQJAHD-CQSZACIVSA-N	291.395	2.659	0	50	CFAA	
COc1cccc(C(=O)N2CCC([C@@H]3CCOC3)CC2)c1	363754688	OFOGLNUNFUIHFR-OAHLLOKOSA-N	289.375	2.584	0	50	CFAA	
Cc1cscc1NC(=O)NCCn1cc(Cl)cn1	1875277383	IPRWPZGGOJUWDH-UHFFFAOYSA-N	284.772	2.728	0	50	CFAA	
C[C@H]1C[C@@H](CNC(=O)c2cc3sccc3cn2)CCO1	1875294171	CFDQXNCPHHFQFC-QWRGUYRKSA-N	290.388	2.841	0	50	CFAA	
Cc1cc(CN2CCC[C@@H]2c2cccnc2)ncn1	428302575	DVMSKKGPELOWLS-OAHLLOKOSA-N	254.337	2.517	0	50	CFAA	
NC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1	134537	GLVKZSDQOYHCRS-UHFFFAOYSA-N	268.341	2.991	0	50	CFAA	
COCc1nnc(NC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)s1	4511957	GAWJNDJPHDPXPS-MWLCHTKSSA-N	295.408	2.861	0	50	CFAA	
Cc1nc2c(C(=O)N[C@H](C)C3=CCCCC3)ccnc2n1C	2100480934	VDGMGCMPADKIQE-LLVKDONJSA-N	298.390	2.895	0	50	CFAA	
CC(C)[C@H](C(=O)O)N(Cc1cccc(F)c1)C(=O)C1CC1	2325780695	IJIWGUJBECPYDW-CQSZACIVSA-N	293.338	2.674	0	50	CFAA	
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O	381794	ONQHWFJTDJGHAS-UHFFFAOYSA-N	253.261	2.521	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CC(C)=CC[C@@H]2C(=O)O)cc1	458843	WMGWZFLRRJUPMO-UONOGXRCSA-N	289.331	2.691	0	50	CFAA	
CC(C)C(=O)Nc1cc(NC(=O)C(C)C)cc(C(=O)O)c1	470542	BFFXOHQTLKILLB-UHFFFAOYSA-N	292.335	2.574	0	50	CFAA	
C[C@@H](Sc1nc2cc(Cl)ccc2[nH]1)C(=O)O	2042608	CIWRHZVULSVWEX-RXMQYKEDSA-N	256.714	2.782	0	50	CFAA	
COc1ccc(OCCOc2cccc(C=O)c2)cc1	2581644	LVORQUVJQSHPHZ-UHFFFAOYSA-N	272.300	2.966	0	50	CFAA	
CC[C@H](C)N(C)CCN[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2	245550429	HRFBMPZCSBIENV-JJXSEGSLSA-N	280.456	2.654	0	50	CFAA	
COc1cc2c(cc1OC)CN(Cc1cccc(O)c1)CC2	4977483	DCBQCVDDNKSIMW-UHFFFAOYSA-N	299.370	2.968	0	50	CFAA	
CCCCOc1ccc(S(=O)(=O)n2cnc(C)c2)cc1	6165318	XZLPHFMTYXMYLZ-UHFFFAOYSA-N	294.376	2.607	0	50	CFAA	
COC(CN1C[C@@H](c2cc(C)ccc2C)OC[C@@H]1C)OC	225385859	JOKFSXPBHNEGLX-HOCLYGCPSA-N	293.407	2.684	0	50	CFAA	
COc1cccc(OC)c1C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	101770203	GGMYVBSZXXKOTJ-SRVKXCTJSA-N	275.348	2.622	0	50	CFAA	
Cc1ccsc1-c1cn(C[C@@]2(C)CCCO2)nn1	67641964	KWUWCSQPVBPYOS-CYBMUJFWSA-N	263.366	2.884	0	50	CFAA	
COC(=O)CCN1CCCC[C@@H]1c1ccc(C)o1	130954378	KRRPPPAONMUOLR-GFCCVEGCSA-N	251.326	2.678	0	50	CFAA	
CC1(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)CC1	121146148	LJGMIONTLSEMOD-LBPRGKRZSA-N	276.355	2.711	0	50	CFAA	
Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F	1384486	FPZLOMXHMVBITP-UHFFFAOYSA-N	296.174	2.887	0	50	CFAA	
Cc1nn(C)c(C(=O)N[C@H]2CCCC[C@@H]2C)c1Cl	2781309	SAEGNBHLMGGLEF-WPRPVWTQSA-N	269.776	2.690	0	50	CFAA	
CCn1cc(-c2nc3c4c(C)c(C)sc4ncn3n2)cn1	2807950	WFLQLAWLHFSZCD-UHFFFAOYSA-N	298.375	2.839	0	50	CFAA	
CCN(C)c1cccc(NC(=O)C2CCC(O)CC2)c1	253420855	MQYCIVQJPJAYQW-UHFFFAOYSA-N	276.380	2.632	0	50	CFAA	
O=C(O)c1ccnc2ccc(Br)cc12	38541155	QKZZTVSKZXPJAC-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
C[C@H](NC(=O)N1CC(C2CCC2)C1)c1nccs1	334831408	YFWFAHDFOKPPKN-VIFPVBQESA-N	265.382	2.646	0	50	CFAA	
Cc1nc2ccnn2cc1C(=O)N1CC(C)(C)[C@@H]1C(C)C	336293287	CWESPVNQEQDSBC-AWEZNQCLSA-N	286.379	2.544	0	50	CFAA	
Cc1c(CN(C)C(=O)CN2CCCC2)[nH]c2ccccc12	219264716	WFTZKEUKKRQXCC-UHFFFAOYSA-N	285.391	2.531	0	50	CFAA	
C[C@@H]1[C@H](C(=O)O)CCCN1Cc1cnn(-c2ccccc2)c1	263054452	LKKIAHFBGZBBOI-CZUORRHYSA-N	299.374	2.557	0	50	CFAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)c1ccn(C)c1C	426690544	HARGYJPDULUGEO-CQSZACIVSA-N	287.363	2.916	0	50	CFAA	
C[C@@H](SCc1ccccc1)C(=O)NC1CCN(C)CC1	48609125	NPHMBIYMHAVPGN-CYBMUJFWSA-N	292.448	2.519	0	50	CFAA	
Cc1ccc(CN(C)c2cc([C@H]3CCOC3)ncn2)o1	426658231	MFSKKYJDBPUAMJ-LBPRGKRZSA-N	273.336	2.518	0	50	CFAA	
Cn1cccc1[C@H]1CCCN1C(=O)CC[C@H]1CCOC1	267590307	PSUCCGKTDWRZOZ-DZGCQCFKSA-N	276.380	2.505	0	50	CFAA	
CN(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)C[C@@H]1C1CC1	92065551	JGIIPBDXMDQXIU-OLZOCXBDSA-N	299.340	2.877	0	50	CFAA	
CC(=O)NCc1ccc(C[C@H]2COc3ccccc3C2)nc1	91830196	ULMBPHAHPRTMAR-HNNXBMFYSA-N	296.370	2.512	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	239038536	DJPLHWZVYZHSBS-DUBDDPSESA-N	289.306	2.596	0	50	CFAA	
C[C@@H]1CC[C@H]2[C@H](C1)c1c(O)nc(O)nc1OC2(C)C	248335571	NGVVVBKROBKCCH-VGMNWLOBSA-N	264.325	2.579	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1	244875029	XLKHLGBSWKLTKE-KRWDZBQOSA-N	287.403	2.819	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@H](C)C[C@H]1c1cccnc1	182184488	JLYDMSHIGSBJGY-BZNIZROVSA-N	298.390	2.574	0	50	CFAA	
CCc1ocnc1C(=O)N[C@@H](CC)c1ccncc1	356177778	QQWFFUWPXSOFPY-NSHDSACASA-N	259.309	2.513	0	50	CFAA	
O=C(O)[C@@]1(c2ccccc2)CCN(CCCc2ccco2)C1	534676148	NDJZZPCGVBANBX-SFHVURJKSA-N	299.370	2.941	0	50	CFAA	
O=C(NCCc1ccccc1)c1ccnc2ccncc12	357028006	PLKHOYBHUZWAOY-UHFFFAOYSA-N	277.327	2.602	0	50	CFAA	
CN(C)c1nc(Cl)nc(Cl)c1Br	536958095	UVSFJKSUIMRPCA-UHFFFAOYSA-N	270.945	2.612	0	50	CFAA	
O=C(O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1	299778079	PXWKCMBWWUIHJH-GOSISDBHSA-N	297.354	2.896	0	50	CFAA	
CC(=O)NC(C)(C)C[C@@H](C)N1CCC2(CCCC2)C1	670444043	XZMCBZWNJRRCOU-CYBMUJFWSA-N	266.429	2.946	0	50	CFAA	
CC(=O)c1cc(CN(C)CCc2scnc2C)n(C)c1	952966698	WGOAHKYRLYPDOX-UHFFFAOYSA-N	291.420	2.667	0	50	CFAA	
COc1nc(C)cc(C)c1CNC(=O)OC(C)(C)C	170623216	JZQXQZCQAYGCFY-UHFFFAOYSA-N	266.341	2.732	0	50	CFAA	
O=S(=O)(Nc1noc2ccccc12)c1ccccc1F	170619593	DTWLXRFMQIIQSG-UHFFFAOYSA-N	292.291	2.768	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCc2ccc(CCCO)nc21	91692340	OPFLIWGZKMCCHZ-UHFFFAOYSA-N	292.379	2.694	0	50	CFAA	in-vitro
Cc1nc2c([nH]1)C[C@H](C(=O)N[C@@H](C)c1cccs1)CC2	585655731	UCECXJRMBUVCAE-GXSJLCMTSA-N	289.404	2.762	0	50	CFAA	
NC(=O)C[C@H]1CCCN(Cc2ccc(Cl)cc2F)C1	189060563	KMYQREVSDNVTDC-SNVBAGLBSA-N	284.762	2.567	0	50	CFAA	
Cc1ccnc(NC(=O)C[C@@H](C)c2c(C)noc2C)n1	194682266	QLYOFAJHXXOSSH-MRVPVSSYSA-N	274.324	2.522	0	50	CFAA	
CCn1cncc1CNC[C@@H]1CC[C@@H](c2ccccc2)O1	652035276	QZERAIUVZUCAJJ-IRXDYDNUSA-N	285.391	2.913	0	50	CFAA	
C[C@@H]1CN(CC(C)(C)F)CC[C@H]1NC(=O)OC(C)(C)C	1615587291	CXIDKVIIDSJXRS-VXGBXAGGSA-N	288.407	2.970	0	50	CFAA	
CCc1ccc(CN(C)C(=O)CN2C[C@@H]3CC[C@H]2C3)cc1	1506425062	BYBNJCKZLANTJN-SJORKVTESA-N	286.419	2.692	0	50	CFAA	
Cc1ccc([C@@H](C(=O)O)N(C)Cc2ccoc2)cc1F	1506399097	YPFPINWQFPUEGM-AWEZNQCLSA-N	277.295	2.985	0	50	CFAA	
CC(C)CN1CC[C@@H](CN(C)CCCn2cccc2)C1	1529151566	JVUMYWRFYVOJRX-KRWDZBQOSA-N	277.456	2.788	0	50	CFAA	
CCc1cccc(N=c2[nH]c(-c3cn(C)nn3)cs2)c1	1875309269	CYNXLNWYQXDVEC-UHFFFAOYSA-N	285.376	2.667	0	50	CFAA	
COc1nc(NCCOc2ccccc2Cl)ncc1F	1704313361	OKSUAYZCXJRFKG-UHFFFAOYSA-N	297.717	2.769	0	50	CFAA	
Cc1cccc(NC(=S)NCCc2ccccc2)n1	13518776	BNAIDYBVJVKVHN-UHFFFAOYSA-N	271.389	2.919	0	50	CFAA	
COc1ccc(OCCCN2C[C@H](C)O[C@H](C)C2)cc1	16192922	JVWRRBCVSDUHFD-OKILXGFUSA-N	279.380	2.573	0	50	CFAA	
CC1(C)CO[C@@H](c2ccccc2)CN1CCCC(=O)O	116391697	SJBUWNXLQRRNGK-CQSZACIVSA-N	277.364	2.703	0	50	CFAA	
O=C(NC1CCOCC1)N1[C@H]2CC[C@H]1c1ccccc12	334273134	YKGZHYNJNPHDKE-GJZGRUSLSA-N	272.348	2.767	0	50	CFAA	
Cc1ccccc1C1CC(N(C(=O)[C@@H](C)CN)C2CC2)C1	262508276	JHJGKOOKRIUVPU-HLIUYOAVSA-N	286.419	2.827	0	50	CFAA	
Nc1ccnc(-c2nc(C3CCOCC3)cs2)c1	952992590	PLYXZOOTYZRHTQ-UHFFFAOYSA-N	261.350	2.681	0	50	CFAA	
C=CC(=O)N(Cc1cccc(F)c1C)[C@@H]1C[C@@H]2CC[C@H]1O2	1875388726	NXCWMSSIDRALSW-NUEKZKHPSA-N	289.350	2.969	0	50	CFAA	
Cc1noc2ncnc(Nc3ccc4c(c3)C[C@@H](C)O4)c12	896441836	NOQLBDLHUDVGNL-MRVPVSSYSA-N	282.303	2.993	0	50	CFAA	
COC(=O)N(C)Cc1ccc(N[C@@H](C)C2(O)CCC2)cc1	1775993258	PKACYCZXZLDLFE-LBPRGKRZSA-N	292.379	2.600	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@@]2(CCNC2)C1	290134315	ZQVJRYNYQFUWMU-INIZCTEOSA-N	292.810	2.864	0	50	CFAA	
COc1cc2c(cc1-c1cncc(C(C)(C)O)c1)OCO2	2100482668	PYKKADWNKZRSEJ-UHFFFAOYSA-N	287.315	2.713	0	50	CFAA	
Cc1cc(F)ccc1-c1ccc2c(c1)C(=O)NCCO2	2325861224	JSLLHAYIJWWBHE-UHFFFAOYSA-N	271.291	2.923	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@H]1COc2ccccc2O1	130532	XJRXUQAPJREHOO-MRXNPFEDSA-N	299.326	2.864	0	50	CFAA	
O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1	158774	BSOYWTITVKXHLM-HNNXBMFYSA-N	297.310	2.839	0	50	CFAA	in-vitro
CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1	358871	HEWDLGIDGRUCHT-UHFFFAOYSA-N	270.785	2.697	0	50	CFAA	
CC(C)CN1C(=O)c2ccc(Br)cc2C1=O	369485	WTPRIVSTPSNYJN-UHFFFAOYSA-N	282.137	2.701	0	50	CFAA	
Cc1cc(NC(=O)c2cc(Cl)ccc2O)no1	392098	IODXOHBYZISJKV-UHFFFAOYSA-N	252.657	2.594	0	50	CFAA	
CC(=O)O[C@H](C(=O)Nc1cc(C)ccc1O)c1ccccc1	406494	WXBGRXSYMVCZMG-INIZCTEOSA-N	299.326	2.944	0	50	CFAA	
CCc1nnc(NC(=O)c2cc(C)cc(C)c2)s1	1506271	QJJKXSKFAVYNOM-UHFFFAOYSA-N	261.350	2.970	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccccc2F)cc1	6260734	RICDCWVMMXRSGZ-UHFFFAOYSA-N	273.307	2.693	0	50	CFAA	
CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1ccncc1	7495718	ZJASFCKKATZJSV-INIZCTEOSA-N	284.359	2.864	0	50	CFAA	
Cc1nn(C)c(C)c1Cc1nc(Cc2ccccc2)no1	109493401	QRPNZHPVZZMZMW-UHFFFAOYSA-N	282.347	2.602	0	50	CFAA	
CCOc1cccc(CN[C@H]2COCc3ccccc32)n1	418102055	GVGOWRYJQCBJKH-INIZCTEOSA-N	284.359	2.841	0	50	CFAA	
Cn1cc(CNC(=O)Nc2cccc3c2CCCC3)cn1	54354215	YVDCZZVSBGGISW-UHFFFAOYSA-N	284.363	2.621	0	50	CFAA	
O=C(Cc1ccsc1)N1CCC[C@H](CN2CCCC2)C1	20858574	IYLUHQGKNZKGGN-OAHLLOKOSA-N	292.448	2.625	0	50	CFAA	
Fc1ccc(CN(Cc2c[nH]cn2)C[C@@H]2CCCO2)cc1	55360789	JHAGRFMYBWTSIG-INIZCTEOSA-N	289.354	2.730	0	50	CFAA	
CC(C)=CC(=O)N(CC1CCC1)C[C@H]1CCCO1	67788646	MFDZSGAHHOQZMH-CQSZACIVSA-N	251.370	2.760	0	50	CFAA	
COC(=O)c1cc(Br)cc(C)c1OC	3884313	VZOOZLRJMORZTC-UHFFFAOYSA-N	259.099	2.553	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1[nH]c2ccccc2c1Cl	1074600666	UHXKYVFDYDLCKW-XXILOJSOSA-N	290.750	2.729	0	50	CFAA	
COc1ccc(-c2nn(C)c3c2C(=O)C[C@H](C)C3)cc1	2543456	XIRYNQNBBFRNBQ-SNVBAGLBSA-N	270.332	2.861	0	50	CFAA	
CCCc1ccc(CN2CC(N3CCCCC3)C2)o1	215541334	AVWUPTDFNLQAFG-UHFFFAOYSA-N	262.397	2.902	0	50	CFAA	
C[C@@H](NC(=O)c1ccon1)c1nc(C(C)(C)C)cs1	330639095	DDGGAIDBBZTICC-MRVPVSSYSA-N	279.365	2.920	0	50	CFAA	
CC(C)OC(=O)CCN1CCC[C@H]1c1ccncc1	125537855	HXVDMPFLQQVXAF-AWEZNQCLSA-N	262.353	2.560	0	50	CFAA	
Cc1cccc(N(C)C(=O)[C@@H](C)N2CCc3ccccc32)n1	172319661	VSEMTENKKBAASR-CQSZACIVSA-N	295.386	2.804	0	50	CFAA	
COC[C@@H]1CCN(Cc2ccc(CCC(C)(C)O)cc2)C1	72421962	PTPVRRHTRRVSKZ-QGZVFWFLSA-N	291.435	2.858	0	50	CFAA	
CCCn1cc(CNc2cc(C)nc3cc(C)nn23)cn1	72423239	HVAXBMLXXYDOOO-UHFFFAOYSA-N	284.367	2.565	0	50	CFAA	
O=C(O)C[C@@H]1CCCN1C(=O)c1cccc(-n2cccc2)c1	261938933	KYOXDVMOZXWUBS-HNNXBMFYSA-N	298.342	2.557	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCC[C@]1(CO)Cc1ccccc1	377256645	LSAQKDVUKZXROI-GOSISDBHSA-N	298.386	2.533	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)C/C=C/c1ccc(F)cc1	238039327	FNQVHFICYKVVMU-RDFMZFSFSA-N	291.322	2.695	0	50	CFAA	
CC(C)[C@](C)(CC(=O)O)NC(=O)c1cc(C(C)(C)C)on1	263047080	RWEZTGBCMNEJNR-HNNXBMFYSA-N	296.367	2.591	0	50	CFAA	
CCc1c(C)sc2ncn([C@@H](CO)[C@@H](C)CC)c(=O)c12	43016884	SXYCZCLMDXPECN-CABZTGNLSA-N	294.420	2.908	0	50	CFAA	
O=C(NCc1ccc(-n2ccnc2)cc1)N1CC[C@@H]1C1CC1	1364517508	GOKOTOCHQPWJJO-MRXNPFEDSA-N	296.374	2.566	0	50	CFAA	
COc1ccc(CN2C[C@H]3CC[C@@H]2CN(C)C3)c(C)c1C	91694401	BOJMGEDABBUSST-DOTOQJQBSA-N	288.435	2.838	0	50	CFAA	
CC(C)NC(=O)c1ccnc(-c2ccc(O)cc2)c1	97594827	WVULZYPMPNFENV-UHFFFAOYSA-N	256.305	2.592	0	50	CFAA	
CN1CCCC[C@@H]1CCn1cccc(C(F)(F)F)c1=O	95391046	BCVVSVMFBCZTSE-LLVKDONJSA-N	288.313	2.742	0	50	CFAA	
CCc1nc(C)c(C(=O)NC[C@H](C)c2nc(C)cs2)o1	293395287	FBIRBPLTGPXRQB-QMMMGPOBSA-N	293.392	2.844	0	50	CFAA	
CO[C@@H]1[C@@H]2CCCC[C@H]2C(=O)N1Cc1ccccc1	334162860	FLNNESFUNKLKDL-IIAWOOMASA-N	259.349	2.808	0	50	CFAA	
CCN1CCC(CC(=O)N(C)[C@H](C)c2cncs2)CC1	95522099	KKFPOHNWDRCLHH-GFCCVEGCSA-N	295.452	2.785	0	50	CFAA	
CC1(C)CN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)CCS1	246419766	KOGCQEPZOHKSLM-GDNZZTSVSA-N	253.411	2.777	0	50	CFAA	
CN(CCN1C[C@@H]2CC[C@H]1C2)Cc1ccc(F)cc1	1076097243	FZSKBHLJBAMENB-ZBFHGGJFSA-N	262.372	2.742	0	50	CFAA	
CN1CCCC[C@@H]1CCC(=O)NCCCOC1CCCC1	352628124	JEVSOFAKCVOXGE-OAHLLOKOSA-N	296.455	2.716	0	50	CFAA	
CCCCS(=O)(=O)N[C@@H](CC(C)C)c1cccnc1	534633527	NOFYXBJJVGLVNQ-AWEZNQCLSA-N	284.425	2.888	0	50	CFAA	
O=C(c1ccco1)N1CC[C@@H](Oc2ccccc2)C1	361517088	YHANZIZMMZELKH-CYBMUJFWSA-N	257.289	2.573	0	50	CFAA	
CN(CC[C@H]1CCCCO1)C(=O)Nc1cccnc1	299783107	UCHQEFMHJYIXMK-CYBMUJFWSA-N	263.341	2.505	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@H](C)Cn3cccn3)CC2)c1	952987570	FHTZKPNTOZQLHE-OAHLLOKOSA-N	297.402	2.719	0	50	CFAA	
Cc1nc([C@@](C)(NC(=O)C2C(C)(C)C2(C)C)C2CC2)no1	408150647	WOHAIRVGZNAHMG-INIZCTEOSA-N	291.395	2.802	0	50	CFAA	
CC1(C)[C@H](C(F)(F)F)CCN1C(=O)c1cncc(O)c1	276449232	GNVSAGANDFMDRN-SNVBAGLBSA-N	288.269	2.590	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)CN(C2CCCC2)C1=O	277405215	YVOCZLWLVYPDQX-GFCCVEGCSA-N	272.348	2.954	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cnc(Cl)cc1C=O	95616451	GKFAVHZVKTXFTG-UHFFFAOYSA-N	256.689	2.895	0	50	CFAA	in-vitro
CCCc1cc(NC(=O)Nc2ccc(O)cc2)n(C)n1	190201976	BYTXIFAUOAKEPT-UHFFFAOYSA-N	274.324	2.722	0	50	CFAA	
c1ccc(-c2noc(-c3cc(N4CCCC4)ccn3)n2)nc1	193158949	YADRXZNIAACOTQ-UHFFFAOYSA-N	293.330	2.794	0	50	CFAA	
C[C@@H](Cc1ncc[nH]1)OCc1cccc2c1OC(F)(F)O2	655499797	QHQDTCUDAQAZED-VIFPVBQESA-N	296.273	2.879	0	50	CFAA	
COc1nc(C)cc(N2CC(C)(C)[C@H]2c2ccncc2)n1	581184194	JIFKPTUYYJKHJN-CQSZACIVSA-N	284.363	2.776	0	50	CFAA	
COC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1C	473802	GYBHYNAWSROBNB-UHFFFAOYSA-N	290.344	2.799	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1	236586	JVHDHWVQQPWGLP-GFCCVEGCSA-N	283.318	2.740	0	50	CFAA	
COc1ccc(NC(=O)NC2CCCC2)c(OC)c1	6729077	IFPRAFAPBFZJFI-UHFFFAOYSA-N	264.325	2.768	0	50	CFAA	
CC(C)N1C[C@@H](CN(C)Cc2ccccc2)CCC1=O	1772818232	APDGHEIFVZLCFC-MRXNPFEDSA-N	274.408	2.765	0	50	CFAA	
COc1ccc(C[C@H](C)NN2CCCCC2)cc1OC	19169875	OYKUNCVSURARBS-ZDUSSCGKSA-N	278.396	2.625	0	50	CFAA	
C[C@H](NC(=O)CN1CCCC1)C12CC3CC(CC(C3)C1)C2	5043837	SHPNFGBQDWCUCX-IILDEKEXSA-N	290.451	2.803	0	50	CFAA	
CN1CCN(c2nc(-c3ccccc3)cs2)CC1	5059890	KPPSRBNZVBWQQL-UHFFFAOYSA-N	259.378	2.562	0	50	CFAA	
CCCCc1nnc2sc(-c3cccnc3)nn12	11278397	HUFRKOABHJQERR-UHFFFAOYSA-N	259.338	2.590	0	50	CFAA	
O=C1C[C@H](NC2CCCCC2)CN1CCc1ccccc1	15064937	CBPSEXNWOWVEKN-KRWDZBQOSA-N	286.419	2.752	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccc(C)s2)CC1	16580643	XKRYVSJIZUCEDV-UHFFFAOYSA-N	266.410	2.661	0	50	CFAA	
CCC(=O)Nc1nnc(-c2ccccc2OC)s1	17209121	AXNDAKIIRGJWHI-UHFFFAOYSA-N	263.322	2.562	0	50	CFAA	
O=c1[nH]c(=S)[nH]c2sc3c(c12)CCCCC3	18158072	ZTRTWTJSIYMUBK-UHFFFAOYSA-N	252.364	2.916	0	50	CFAA	
Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1ccc[nH]1	328633923	SWGDDQPWWVHYBH-LLVKDONJSA-N	289.404	2.972	0	50	CFAA	
NC(=O)C1CCN(Cc2cccc(Cl)c2Cl)CC1	757456	IIBQNGFKXXOYJB-UHFFFAOYSA-N	287.190	2.691	0	50	CFAA	
Cc1cc(OCC(=O)O)ccc1NC(=O)C[C@@H]1C=CCC1	237755167	DKWSHYKRTMFSSY-GFCCVEGCSA-N	289.331	2.753	0	50	CFAA	
COC[C@H](NC(=O)c1cc2ccccc2o1)C1CC1	151967830	RWFJCEZNCKLFDE-LBPRGKRZSA-N	259.305	2.588	0	50	CFAA	
Cc1noc(C2CCN(C(=O)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)n1	363215467	YANLFPNUESPCIF-FPMFFAJLSA-N	289.379	2.520	0	50	CFAA	
COc1ccc(-c2cc(CN)ccc2F)c(OC)c1OC	32004254	IICKRNDEKSOVGQ-UHFFFAOYSA-N	291.322	2.977	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)c1ccco1	267268619	ADCMGNILNMBOHV-HOCLYGCPSA-N	298.386	2.920	0	50	CFAA	
C[C@](O)(CNC(=O)c1cc[nH]c1C1CCC1)c1ccccc1	813454885	YEPLNSXGNMZYKY-SFHVURJKSA-N	298.386	2.920	0	50	CFAA	
c1cn(-c2ccc(NCc3cnn(C4CCC4)c3)cn2)cn1	902040687	ICJHGEZKRLLAFZ-UHFFFAOYSA-N	294.362	2.801	0	50	CFAA	
CCn1nc(C)c(C(=O)N2CCCCCc3ccccc32)n1	815709435	DVRMUUIWVMCGBO-UHFFFAOYSA-N	298.390	2.980	0	50	CFAA	
O=C(Cc1ccc(Cl)c(Cl)c1)NC[C@@H]1CCCO1	9745583	CZQRVVLRVPWKET-JTQLQIEISA-N	288.174	2.831	0	50	CFAA	
COc1nscc1CN(C)Cc1scnc1C	952884137	ZKCMDNOQVVXPFE-UHFFFAOYSA-N	269.395	2.549	0	50	CFAA	
C[C@H](CCc1cccc(F)c1)N[C@H](C)C[S@@](C)=O	1875259512	XUCXMOVOVNIBJF-SEDUGSJDSA-N	271.401	2.503	0	50	CFAA	
C[C@H](C[C@@H]1CCCO1)C(=O)N1CCCCc2cccnc21	1875269693	VTBZZFYFJQQUAI-HIFRSBDPSA-N	288.391	2.956	0	50	CFAA	
Cc1nc(-c2ccc(OC[C@@H]3C[N@]3C3CCC3)cc2)no1	1875379048	MIFNQCORBBYRLZ-IFXJQAMLSA-N	285.347	2.661	0	50	CFAA	
Cn1cc(C[N@@]2C[C@@H]2COc2cccc3c2CCCC3)cn1	1875378528	FNNYYAKXJZJXNE-IERDGZPVSA-N	297.402	2.562	0	50	CFAA	
CC[C@H](Sc1nnc(-c2ccoc2C)o1)c1nc[nH]n1	1775991290	JTKSZUCPTWRAQR-VIFPVBQESA-N	291.336	3.000	0	50	CFAA	
Cc1nc(C)c(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)s1	250962069	RXEBBQXIIKFNFG-AGIUHOORSA-N	294.420	2.978	0	50	CFAA	
Cc1nc2c3c4c(sc3nc(C)n2n1)COC(C)(C)C4	549709	JYOGUPMZTGFRGU-UHFFFAOYSA-N	288.376	2.807	0	50	CFAA	
COc1ccc(-c2cn(-c3cccnc3Cl)nn2)cc1	2325818199	HYFIQWJUARDCBS-UHFFFAOYSA-N	286.722	2.991	0	50	CFAA	
O=C1CCC(=O)N1c1ccc2[nH]c(-c3ccccc3)nc2c1	459955	PNBNPMUEIDCYPB-UHFFFAOYSA-N	291.310	2.883	0	50	CFAA	
c1cncc(-c2nnc3sc(-c4ccco4)nn23)c1	529592	AYRYNPXUSBHPEP-UHFFFAOYSA-N	269.289	2.508	0	50	CFAA	
COc1cc2c(cc1-c1ccc3c(c1)CN(C)C3=O)OCO2	2356153394	DZGUTIVHDULJAB-UHFFFAOYSA-N	297.310	2.677	0	50	CFAA	
CCc1nc(O)ccc1C(=O)N1CCC[C@H]1c1cccnc1	2356168917	HOFWIZWCDLMZMD-HNNXBMFYSA-N	297.358	2.722	0	50	CFAA	
CCOc1ccc(C(=O)Nc2ncccn2)c(OCC)c1	6727463	HGHUZVUBKQIGPJ-UHFFFAOYSA-N	287.319	2.526	0	50	CFAA	
C[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)[C@H]1CCCO1	6730339	WAXBOMMKEWXYSK-JMCQJSRRSA-N	289.709	2.916	0	50	CFAA	
Cc1csc2c(N3C[C@H]4CCCN4C[C@H]3C)ncnc12	225456236	QQCPETAXBOJKML-VXGBXAGGSA-N	288.420	2.673	0	50	CFAA	
c1cnc(-c2ccn(-c3ccc4cc[nH]c4c3)n2)cn1	67562426	KACAMNQLHAIKAV-UHFFFAOYSA-N	261.288	2.811	0	50	CFAA	
COc1ccc(F)c(-c2cc(C(=O)NC3CC3)ccn2)c1	67790417	LJJFAFAYYKZYCL-UHFFFAOYSA-N	286.306	2.789	0	50	CFAA	
CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21	20169343	GORUZCVPPYPLIX-UHFFFAOYSA-N	289.379	2.676	0	50	CFAA	
C[C@@H]1COCC[C@H]1C(=O)N1CC(C)(C)[C@@H]1c1ccncc1	349756963	ITFITYJIVMQLDF-YUELXQCFSA-N	288.391	2.664	0	50	CFAA	
CCn1cnc2c(N3C[C@@H]4CCCCC[C@H]43)ncnc21	253393248	KANRRKFUGYZILY-NWDGAFQWSA-N	271.368	2.615	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)Cc1ccc(-n2cncn2)cc1	65387410	JPSLWERXQHBIPQ-AWEZNQCLSA-N	293.374	2.855	0	50	CFAA	
Nc1ccccc1SCc1cn2cccnc2n1	64795	GCCNLACCKVPIIY-UHFFFAOYSA-N	256.334	2.604	0	50	CFAA	
CC[C@H](C)NC(=O)C1(c2ccccc2)CCOCC1	32633295	UGMWZNQRBCELPI-ZDUSSCGKSA-N	261.365	2.650	0	50	CFAA	
COCCN(C)Cc1ccc([C@H]2CCCCO2)o1	218954238	BYVJBNKSTZSUHF-CYBMUJFWSA-N	253.342	2.599	0	50	CFAA	
Cc1cc([C@@H]2CCCN(c3nc4ccccc4[nH]3)C2)[nH]n1	282136772	ALEACXNXMINFCW-GFCCVEGCSA-N	281.363	2.978	0	50	CFAA	
CC(=O)c1cc(CN(C)CCC[C@H]2CCCO2)n(C)c1	215086340	LZJUGFDLRKDZFS-INIZCTEOSA-N	278.396	2.619	0	50	CFAA	
CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1	33995484	VREKTDQOMSTPDN-NWDGAFQWSA-N	283.318	2.863	0	50	CFAA	
O=C(O)[C@@H]1CCN(c2nc(-c3ccc(F)cc3)cs2)C1	262130962	OBBOLGBNRGVPKM-SNVBAGLBSA-N	292.335	2.860	0	50	CFAA	
Fc1ccc(-c2cnc3ncnn3c2)cc1C(F)(F)F	426486512	VWLUSHNETRMFPO-UHFFFAOYSA-N	282.200	2.949	0	50	CFAA	
Cc1cnn(-c2ccccc2)c1NC(=O)c1cccnc1	177409827	QAMVDTOMEFFAFL-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
Clc1cccc(CN=c2cc([C@H]3CCOC3)nc[nH]2)c1	426379700	KMAQUVFGHSRLAL-LBPRGKRZSA-N	289.766	2.668	0	50	CFAA	
COc1nc2ccccc2cc1-c1ncnc2[nH]cnc12	426494701	WGGLLWQXELTDSY-UHFFFAOYSA-N	277.287	2.577	0	50	CFAA	
CC(C)COc1ccccc1-c1nc2c([nH]1)CCNC2	95386482	JGKYEZBSDGCZIE-UHFFFAOYSA-N	271.364	2.757	0	50	CFAA	
Cc1cc(C)c(-c2nc3c([nH]2)CCCNC3=O)c(C)c1	95525463	LNXKKWRUIJQMLW-UHFFFAOYSA-N	269.348	2.678	0	50	CFAA	
Cc1ccc([C@H]2COCCN2Cc2cccc3nccn23)o1	180289976	DLXDITQVOBRNRU-OAHLLOKOSA-N	297.358	2.809	0	50	CFAA	
COCCOc1ccc(-c2cc(C)c(C)[nH]c2=O)cc1	96148641	BTSKULSGKJMXQM-UHFFFAOYSA-N	273.332	2.684	0	50	CFAA	
CN1CCCC[C@H]1CCn1cccc(C(F)(F)F)c1=O	95391047	BCVVSVMFBCZTSE-NSHDSACASA-N	288.313	2.742	0	50	CFAA	
CC[C@@]1(CO)CCCN(CCOc2ccccc2)C1	91780661	IZLXUCZUYVIOOE-MRXNPFEDSA-N	263.381	2.550	0	50	CFAA	
CN(C(=O)c1ccc(F)cc1F)[C@@H]1[C@H]2CCO[C@H]2C1(C)C	245343810	VTJMDAVFMAIBEK-MRVWCRGKSA-N	295.329	2.850	0	50	CFAA	
Cc1ccc(-n2nc(NC(=O)[C@H]3CCCOC3)cc2C)cc1	182895870	ZBQQQCSPDPJNNP-AWEZNQCLSA-N	299.374	2.854	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@@]41[C@H]4CC[C@@H](C4)[C@@]321	257358543	VBNYPFIXTSGZTF-RWYJYJPASA-N	298.407	2.895	0	50	CFAA	
CC(C)C[C@H]1C2=CNNC2=Nc2c1c(=O)oc1ccccc21	604419212	NYDACVAZMQBKJF-NSHDSACASA-N	295.342	2.958	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1cnn([C@H](C)C(=O)O)c1	534577636	ZRBYFFOQFWNSNV-SNVBAGLBSA-N	290.319	2.521	0	50	CFAA	
CN(Cc1cc(C2CC2)on1)C(=O)Nc1cncc(F)c1	299798685	UEMAVSUZAABFIK-UHFFFAOYSA-N	290.298	2.750	0	50	CFAA	
COc1ccc(Cn2cc(-c3ccnc(N)c3)cn2)cc1	97495393	SLKNBBLOSVWJFR-UHFFFAOYSA-N	280.331	2.584	0	50	CFAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)[C@H]1CCN1	952862806	QOQNGKXPPXRJCJ-CQSZACIVSA-N	280.799	2.831	0	50	CFAA	
C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)O	222162140	FLRLDOVIXLYSSG-LRMMELATSA-N	261.321	2.531	0	50	CFAA	
C[Si](C)(Cc1ccccc1)c1ccccc1CO	169975413	BOXCAGWZQOVQPB-UHFFFAOYSA-N	256.421	2.876	0	50	CFAA	in-vitro
CC(C)[C@H]1CC[C@H](c2nc(Cn3ccnn3)no2)CC1	585120611	XYLYMYSPLKFFEZ-HAQNSBGRSA-N	275.356	2.639	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)C2(C(=O)O)CC2)cc1	191621236	PWMWANADODUXQI-UHFFFAOYSA-N	261.321	2.638	0	50	CFAA	
O=C1[C@@H](n2ccnc2)CCN1c1ccc(Cl)c(F)c1	192628785	BRNQIDPNFPXSBT-LBPRGKRZSA-N	279.702	2.654	0	50	CFAA	
Cc1cnc(CN(C)C(=O)C23CCC(CC2)CC3)[nH]1	710046350	HVNDQPLPXZVSNK-UHFFFAOYSA-N	261.369	2.647	0	50	CFAA	
COc1cccc(CCCN[C@@]23CCC[C@H]2NCC3)c1	1616041088	KAMUGPUKEUXUAR-IAGOWNOFSA-N	274.408	2.502	0	50	CFAA	
O[C@@H]1CN(Cc2ccccc2-c2ccccc2)C[C@H]1F	1529139800	UXWYJAMVWHEHLC-IAGOWNOFSA-N	271.335	2.868	0	50	CFAA	
CCC1=NO[C@H](CN(C)Cc2ccc3nsnc3c2)C1	1529167905	SMFNHWUHGRQFSX-LBPRGKRZSA-N	290.392	2.678	0	50	CFAA	
COc1ncc(C(F)(F)F)cc1Br	16677946	YUDYUCKEWCVXTE-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	in-vitro
CC(C)CC(=O)NC1CCN(Cc2ccccc2)CC1	12382093	YYSXREFDGORKHZ-UHFFFAOYSA-N	274.408	2.813	0	50	CFAA	
O=C1c2ccccc2C(=O)N1C/C(Cl)=C\Cl	5065162	COGROFWVWFPRPV-FNORWQNLSA-N	256.088	2.602	0	50	CFAA	
CCCc1c(C(=O)OCC)sc(N)c1C(=O)OCC	5979127	NVMYTFQCZHBAPZ-UHFFFAOYSA-N	285.365	2.636	0	50	CFAA	
CN1CCC(NC(=O)c2ccc(C(C)(C)C)cc2)CC1	12381680	WYKDYNOIOFZRDO-UHFFFAOYSA-N	274.408	2.808	0	50	CFAA	
CSCCC(=O)N1CCO[C@H](CC2CCCCC2)C1	12836242	YGCPOWLAGHCCKK-CQSZACIVSA-N	285.453	2.937	0	50	CFAA	
O=C(c1cc2ccccc2[nH]1)n1nnc2ccccc21	12956205	LRWWEKWNESRKJV-UHFFFAOYSA-N	262.272	2.601	0	50	CFAA	
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)Nc1cccc(F)c1	13324020	UGXVOLFSVKRLSU-FMPDERDJSA-N	291.322	2.901	0	50	CFAA	
Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2cccnc2)c1	13710442	LSHFEXVVSODKIA-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
C[C@H](CN(C)C)C(=O)Nc1ccc2nc(C3CC3)oc2c1	1857529227	YKNGPYAMJVGOCI-SNVBAGLBSA-N	287.363	2.841	0	50	CFAA	
Nc1cc(Br)ccc1Br	388164	WRTAZRGRFBCKBU-UHFFFAOYSA-N	250.921	2.794	0	50	CFAA	in-vitro
Cc1nc(C)c(C)c(N2CC[C@@H](c3nc(C4CC4)no3)C2)n1	343977754	KAWNVTKDBQIPPP-CYBMUJFWSA-N	299.378	2.656	0	50	CFAA	
Cc1nccn1-c1ccccc1CNC(=O)N1CCCCC1	1875257599	KRRCEXPFYITHDM-UHFFFAOYSA-N	298.390	2.876	0	50	CFAA	
CC[C@@H](NC(=O)[C@]1(F)CCCOC1)c1ccccc1OC	1875284896	SYNIAQAPIZMNQW-CJNGLKHVSA-N	295.354	2.781	0	50	CFAA	
COc1cccnc1CN1CCCC[C@H]1c1cc[nH]n1	1875299670	RLDCZVJRIXOSOX-AWEZNQCLSA-N	272.352	2.541	0	50	CFAA	
CCC(=O)Nc1cc(-c2c(F)cccc2CO)ccn1	1875355847	CDLQEERNEXRYLL-UHFFFAOYSA-N	274.295	2.729	0	50	CFAA	
C[C@H]1CCN(Cc2cnc(N(C)C)s2)CCS1	276989895	GQAASOJGCQVSCY-JTQLQIEISA-N	271.455	2.537	0	50	CFAA	
Cc1cc(-c2nc([C@H]3CCOC3)no2)cc(C)c1O	96137752	SBVCINPHJGFBHI-JTQLQIEISA-N	260.293	2.563	0	50	CFAA	
COc1ccccc1N1CCN(C(=O)c2ccccc2)CC1	38711	IMMPLBSFYBNOGO-UHFFFAOYSA-N	296.370	2.658	0	50	CFAA	
CO[C@@H](C)c1ccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)cc1	2100482771	YCNSZGRABFKLIB-VIFPVBQESA-N	284.319	2.852	0	50	CFAA	
Cc1ccc(C(=O)Nc2cc(C(F)F)[nH]n2)s1	2325873636	NSLGIURYJBXDRE-UHFFFAOYSA-N	257.265	2.970	0	50	CFAA	
COc1ccccc1[C@H](O)c1cnc(C(C)C)n1C	233964	IHQTVNJEZCMZSW-AWEZNQCLSA-N	260.337	2.634	0	50	CFAA	
Fc1ccccc1CNCc1ccc2c(c1)OCO2	172166	UMDZYKCPACDSCF-UHFFFAOYSA-N	259.280	2.844	0	50	CFAA	
COc1ccc([C@@H]2OC[C@H](CN3CCCCC3)O2)cc1	187163	ADGBENJAAOINKA-JKSUJKDBSA-N	277.364	2.595	0	50	CFAA	
O=C(O)c1ccc(CN2CCc3ccccc3C2)cc1	201330	YGDCSVTTWQYOCN-UHFFFAOYSA-N	267.328	2.943	0	50	CFAA	
C[C@H](c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O	2570105	XFSLNPBJZAPTMM-ZYHUDNBSSA-N	279.336	2.768	0	50	CFAA	
CC(C)(C)[C@]1(O)CC(C(F)F)=NN1C(=O)c1ccccc1	4174665	NKBRRWLNEYKVDP-OAHLLOKOSA-N	296.317	2.888	0	50	CFAA	
Cc1ccc(-c2nc3ncccn3c2C=O)cc1C	4237808	NCQHUXKTEKXQMQ-UHFFFAOYSA-N	251.289	2.826	0	50	CFAA	
CCCc1nnc2sc(-c3cccc(N(C)C)c3)nn12	6669568	RKYYVNPBEGZVSX-UHFFFAOYSA-N	287.392	2.871	0	50	CFAA	
CCOc1cc(S(=O)(=O)NC2CCCC2)c(C)cc1C	6702035	BKJYLGKVPCZFBS-UHFFFAOYSA-N	297.420	2.923	0	50	CFAA	
COC(=O)c1cccc(C(=O)Nc2ccccc2OC)c1	10291402	IIDSHPVKXGPFNC-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	
CN(Cc1noc(C2CC2)n1)[C@@H]1CCc2ccccc2C1	114489361	FHLLGVDUGYXWRX-OAHLLOKOSA-N	283.375	2.936	0	50	CFAA	
c1ccc2c(-n3cnnc3CC3CCNCC3)cccc2c1	67955153	UNAWUDGDOHQCSP-UHFFFAOYSA-N	292.386	2.963	0	50	CFAA	
CC[C@](C)(CO)NC(=O)c1ccc(Cl)c(C)c1	136266465	YONFXWPAYBBWLT-CYBMUJFWSA-N	255.745	2.539	0	50	CFAA	
Cc1cnccc1CN(C)Cc1cc(C(C)C)n[nH]1	20201669	USSNMKRYEKTIIA-UHFFFAOYSA-N	258.369	2.869	0	50	CFAA	
CCc1noc(C)c1C(=O)N1CCOCc2ccccc21	329933259	BKBSDSDIBGRTGI-UHFFFAOYSA-N	286.331	2.722	0	50	CFAA	
Cc1ccoc1C(=O)NCCN1CC[C@H](c2ccccc2)C1	67697029	UNRSXLKILRRVAI-INIZCTEOSA-N	298.386	2.807	0	50	CFAA	
CCN(Cc1ccc(C(=O)N(C)C)cc1)CC1CC1	124905373	HZKVIAKUQJRQAZ-UHFFFAOYSA-N	260.381	2.620	0	50	CFAA	
COC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=O)CC1	169183	JUYUWPOLWQZNGA-UHFFFAOYSA-N	293.750	2.909	0	50	CFAA	
C[C@H](c1ccon1)N(C)Cc1cnc(-c2ccco2)nc1	215498810	BPIKVJSTXHQBOS-LLVKDONJSA-N	284.319	2.918	0	50	CFAA	
CCc1ncc(CN2CCOC[C@H](C3CCC3)C2)s1	430114082	BHYFYKRESFTANN-CYBMUJFWSA-N	280.437	2.954	0	50	CFAA	
Cc1cc(NC(=O)[C@H](C)N(C)C[C@@H]2CC=CCC2)on1	330814510	COQCBPQJQIUQQI-QWHCGFSZSA-N	277.368	2.598	0	50	CFAA	
CC(C)(O)CCc1cccc(C(=O)N2CCSCC2)c1	72425557	TZTBAKCGBSNNRJ-UHFFFAOYSA-N	293.432	2.579	0	50	CFAA	
CC(C)(C)NC(=O)N1CC2(CCC2)[C@@H]1[C@@H]1CCCO1	334681056	CBKDZHLVVUNQBI-RYUDHWBXSA-N	266.385	2.528	0	50	CFAA	
Cc1nnc([C@H](C)N2CCO[C@H](c3cccs3)C2)o1	157790003	KKWPWXRCMXQDEZ-ONGXEEELSA-N	279.365	2.574	0	50	CFAA	
CC[C@@]1(C)CCCN(Cc2nccn2CCOC)C1	216473904	WOIAFUUTKCZPIM-HNNXBMFYSA-N	265.401	2.542	0	50	CFAA	
CC(C)=CCNC(=O)N1CCOC[C@@H]1c1ccccc1	336080115	XBODWWCIRKPEAH-OAHLLOKOSA-N	274.364	2.736	0	50	CFAA	
C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCOCC1	40946586	FUFNPEDUCSQITF-CYBMUJFWSA-N	291.391	2.610	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C2CCCC2)C(F)(F)F)on1	177638624	MWIQYWSRJDTQDD-SNVBAGLBSA-N	276.258	2.834	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2ccc3c(n2)CCC3)cc1	426575018	MRJQXDUDRZXQDW-UHFFFAOYSA-N	273.357	2.641	0	50	CFAA	
COc1cccc(-c2cncc(OCC3CCNCC3)n2)c1	40450021	MTPAIQNZPBXDEW-UHFFFAOYSA-N	299.374	2.531	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2sccc2N)C1	91876766	SNPPAAZXHBNJFG-NSHDSACASA-N	282.409	2.609	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCCc1ccncc1	91964579	JAVKNYKGJFOVRZ-INIZCTEOSA-N	280.371	2.860	0	50	CFAA	
COC(=O)CCc1ccc(Br)cc1F	97756789	YVMPMQXVOMBNQA-UHFFFAOYSA-N	261.090	2.694	0	50	CFAA	
CCC[C@@H](CNc1nc(C)nc(C)c1C)N(C)C	91425865	APDYRQCZRYMXQX-ZDUSSCGKSA-N	250.390	2.544	0	50	CFAA	
CCc1nsc(N[C@H](CCO)c2ccc(OC)cc2)n1	181208656	QKCBIBDASCVKAO-GFCCVEGCSA-N	293.392	2.645	0	50	CFAA	
CC(=O)O[C@@H]1CCN(CCc2ccccc2)[C@H](C)[C@H]1C	245257283	YNNDIBSJMPQCKB-CKEIUWERSA-N	275.392	2.891	0	50	CFAA	
Cc1noc(-c2ncn3c2CO[C@H](c2ccccc2)C3)n1	263615825	FJEVYVSKAQHDEL-ZDUSSCGKSA-N	282.303	2.513	0	50	CFAA	
C[C@@H](C(=O)NCC1(C(F)(F)F)CCNCC1)C(C)(C)C	725264726	OIALTCFTTZHIEN-JTQLQIEISA-N	294.361	2.717	0	50	CFAA	
CCc1cccc(NC(=O)NCCN=c2cc[nH]cc2C)c1	823531394	NIIFRHUGWSJDKX-UHFFFAOYSA-N	298.390	2.608	0	50	CFAA	
CCc1cnc(C)nc1NC[C@H]1CC[C@H](CO)CC1	828784501	DYZIIFOELVQGGT-JOCQHMNTSA-N	263.385	2.558	0	50	CFAA	
CC[C@@H](CNc1nccc2ccccc12)N1CCOCC1	584902696	HOELUODMJHWKTO-HNNXBMFYSA-N	285.391	2.758	0	50	CFAA	
Cc1ncsc1CN1CCC(Cn2ccnc2)CC1	825284812	SKDGOOPUEOQVMH-UHFFFAOYSA-N	276.409	2.560	0	50	CFAA	
CCc1nc(=NCc2nsc3ccccc23)s[nH]1	585132650	JHNMYKAYZBHAGC-UHFFFAOYSA-N	276.390	2.744	0	50	CFAA	
O=C(NC[C@@H]1CCCCO1)c1c[nH]cc1-c1ccccc1	140624710	YPYYXDPOIOARBE-AWEZNQCLSA-N	284.359	2.981	0	50	CFAA	
CC[C@@H](C)NC(=O)CCn1c(C)nc2ccccc21	163491414	CBNQKDSWCLZZGO-LLVKDONJSA-N	259.353	2.650	0	50	CFAA	
Cc1cccc(-c2ccccc2C(=O)N2C[C@@H](O)[C@H](F)C2)c1	952983064	SJKSTSPBOQAEIM-IAGOWNOFSA-N	299.345	2.817	0	50	CFAA	
Cn1c(I)cc2c(Cl)ccnc21	95742878	VOOPAGPVDQNBFH-UHFFFAOYSA-N	292.507	2.831	0	50	CFAA	in-vitro
CC[C@H](NC(=O)[C@H]1CCNC1)c1ccc(Cl)s1	269207425	FBMPWYPRCDHORM-IUCAKERBSA-N	272.801	2.578	0	50	CFAA	
CC(C)(C)OC(=O)Nc1c(C=O)ccnc1Cl	85221385	DXOXSLQEUOMVTJ-UHFFFAOYSA-N	256.689	2.895	0	50	CFAA	in-vitro
CCc1cnc(CNc2ccnc(C(C)(C)C)n2)o1	170598728	WYVYXSDHWRQTNV-UHFFFAOYSA-N	260.341	2.937	0	50	CFAA	
CC[C@@H](C)C(=O)N1CC(OC(=O)Nc2cccc(F)c2)C1	170602404	NIGIZTPDKVMXJX-SNVBAGLBSA-N	294.326	2.631	0	50	CFAA	
Cc1nc(O)ccc1C(=O)N1CCc2c(F)cc(F)cc21	170611644	REABKJLMZKFMIQ-UHFFFAOYSA-N	290.269	2.577	0	50	CFAA	
COC(=O)CCCCN1Cc2ccccc2O[C@@H](C)C1	599426284	ATZCIQXSQAHYLM-ZDUSSCGKSA-N	277.364	2.613	0	50	CFAA	
C[C@H]1[C@H](C(F)(F)F)CCN1c1ncccc1C(=O)O	647454658	XRBGRQBEAUKXPP-IONNQARKSA-N	274.242	2.557	0	50	CFAA	
COc1ccc([C@H]2C[C@H](C)CN2CCC2OCCO2)cc1	195565961	GMNKJOBJMRGVCS-XJKSGUPXSA-N	291.391	2.841	0	50	CFAA	
C[C@H](CO)Nc1nc(Cl)cc2cc(F)c(F)cc12	1616038401	NOEHGKKZBBVWAW-ZCFIWIBFSA-N	272.682	2.959	0	50	CFAA	
Cc1cccnc1NCCN[C@@H]1CCN(c2ccccc2)C1	1506399031	WQXIYGLQSBTULW-MRXNPFEDSA-N	296.418	2.670	0	50	CFAA	
COc1ccc(CN2CCO[C@@H]3CCCC[C@H]32)c(F)c1	215540682	ITBKIMDGTWEDQQ-HZPDHXFCSA-N	279.355	2.978	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccccc1	64232	VZRQWUCOQKDDBC-VQHVLOKHSA-N	295.338	2.787	0	50	CFAA	biogenic,in-vitro
Nc1ccnc(NCCCn2ccc3ccccc32)n1	1529159113	ONGAYOPCIVVPSC-UHFFFAOYSA-N	267.336	2.516	0	50	CFAA	
Cc1cc(C)nc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	2747357	DRIVHGSMFNPLGN-NWDGAFQWSA-N	276.336	2.528	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(Br)cn2)o1	1053312	YWKXFACCRUOKFE-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
CCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1	4105082	GBWOSXZUTXXXQF-FLIBITNWSA-N	263.318	2.799	0	50	CFAA	
Cn1ccnc1SC/C=C/CSc1nccn1C	5092964	ZZTHFUJYJXAAEL-ONEGZZNKSA-N	280.422	2.594	0	50	CFAA	
C[C@@H]1C(=O)N2CCC[C@@H]2CN1Cc1ccc(F)cc1Cl	1772710324	PRZDXOBXLNWKED-ZWNOBZJWSA-N	296.773	2.674	0	50	CFAA	
CCOc1ccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	5152260	OBUPOENEJLARDK-VXGBXAGGSA-N	278.352	2.726	0	50	CFAA	
Cc1cccc(Cn2ccn3nc4c(c3c2=O)CCCC4)c1	169760035	VUCHXHSPUHVFBS-UHFFFAOYSA-N	293.370	2.732	0	50	CFAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)Cc1ccsc1	1857708126	GOSPXQPODWVMKX-YWPYICTPSA-N	293.388	2.535	0	50	CFAA	
Cc1cccc(-n2nc(C)nc2-c2cc(C3CC3)n(C)n2)n1	1857714396	SNLZSWRQNXQLME-UHFFFAOYSA-N	294.362	2.557	0	50	CFAA	
c1cnc2c(-n3ncnc3[C@H]3C[C@@H]4CC[C@H]3O4)cccc2c1	1857714823	NOXJWHXIIBOQAE-KCQAQPDRSA-N	292.342	2.850	0	50	CFAA	
CCN(CCC(=O)O)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl	237052316	PONXKGFQWACWEW-NEPJUHHUSA-N	295.766	2.767	0	50	CFAA	
CC[C@@]1(CC(=O)O)OCCc2c1[nH]c1ccccc21	26259720	OVKMSIKSGLLUIS-HNNXBMFYSA-N	259.305	2.821	0	50	CFAA	in-vitro
CN(C(=O)CC(C)(C)C)c1ccc(OCC(=O)O)cc1	263170677	WCYUJHUGSWEZHJ-UHFFFAOYSA-N	279.336	2.549	0	50	CFAA	
OC1CCC2(CC1)CN(c1c(F)cncc1Cl)C2	1875310171	GZAALYXKYJKTCA-UHFFFAOYSA-N	270.735	2.615	0	50	CFAA	
CC(=O)Nc1ccc(CN[C@H]2C[C@H]3CC[C@H](C3)C2)cn1	883106042	GNOFKJLVCZQZPQ-AGGWBTHJSA-N	273.380	2.708	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)co1	253363100	ILBZJNZLLKFFJJ-RRFJBIMHSA-N	277.364	2.744	0	50	CFAA	
CC(C)Cc1nc(CN(C)Cc2ccccc2)no1	43068452	OUOJATPPQMTUCX-UHFFFAOYSA-N	259.353	2.900	0	50	CFAA	
Cc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)ccc1F	4858367	YFSVVBVUHUCHMR-HZMBPMFUSA-N	285.384	2.991	0	50	CFAA	
CC(C)NC[C@H](O)COCCC12CC3CC(CC(C3)C1)C2	3864495	BCEGKGJNDVLJTP-LESVLKBLSA-N	295.467	2.968	0	50	CFAA	
CCOC(=O)c1cc2cc(Br)ccc2oc1=O	62926	RXGDNKCWEKUYQA-UHFFFAOYSA-N	297.104	2.732	0	50	CFAA	biogenic,in-vitro
CCOc1ccc(CC(=O)NCCc2ccccc2)cc1	453386	CAQJSAQPFBWZPO-UHFFFAOYSA-N	283.371	2.987	0	50	CFAA	
Cc1nc2ccccc2c2c1C(=O)N(C(C)C)C2=O	467982	WWKUPPINANCJSV-UHFFFAOYSA-N	254.289	2.548	0	50	CFAA	
CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(C)=O)c1	471828	QFGAIPHGONVPQE-UHFFFAOYSA-N	299.783	2.521	0	50	CFAA	
COC(=O)C1CCN(C(=O)C[C@@H](C)c2ccccc2)CC1	1457010	QPWYOZVCTJGBBL-CYBMUJFWSA-N	289.375	2.592	0	50	CFAA	
O=Cc1[nH]c(C=O)c(C(F)(F)F)c1C(F)(F)F	2519543	OQHLFDRMEHLVQW-UHFFFAOYSA-N	259.105	2.677	0	50	CFAA	
O=C(O)Cn1c(COc2ccccc2)nc2ccccc21	2650687	JHCQBJMAELFRHV-UHFFFAOYSA-N	282.299	2.700	0	50	CFAA	
CCCNC(=S)Nc1ccc(C(=O)OCC)cc1	2768442	KVFRUMXSOBIRTH-UHFFFAOYSA-N	266.366	2.560	0	50	CFAA	
CC(C)CNC(=O)c1cc(-c2ccc(F)cc2)on1	3907633	SGZKJNPGPPMVIX-UHFFFAOYSA-N	262.284	2.867	0	50	CFAA	
COc1ccc(Nc2cc(N3CCCC3)ncn2)cc1	4414188	PBNMHHLPKBYMET-UHFFFAOYSA-N	270.336	2.829	0	50	CFAA	
O=C([C@@H]1CC[C@H]2CCCC[C@@H]2C1)N1CC2(CCOC2)C1	341974118	UXYZQMVDFFZJHN-RBSFLKMASA-N	277.408	2.842	0	50	CFAA	
Fc1ccc(CN(Cc2c[nH]cn2)C[C@H]2CCCO2)cc1	55360792	JHAGRFMYBWTSIG-MRXNPFEDSA-N	289.354	2.730	0	50	CFAA	
C[C@H]1[C@H]2CCCN2CCN1Cc1c(F)cccc1F	22078397	UNZAXWODHKWUBV-XHDPSFHLSA-N	266.335	2.633	0	50	CFAA	
CCCOc1ccccc1C(=O)NC[C@H]1CCCN(C)C1	67783660	OPPYCYCTGWSONI-CQSZACIVSA-N	290.407	2.547	0	50	CFAA	
COCC1(NC2CCC3(CCNCC3)CC2)CCCC1	67674060	GZZWRUCUOLXDRB-UHFFFAOYSA-N	280.456	2.848	0	50	CFAA	
CN(CCC1(O)CCCC1)Cc1ccc(-n2ccnc2)cc1	67983037	QZBSETDSLOSAMX-UHFFFAOYSA-N	299.418	2.999	0	50	CFAA	
C[C@H](CCc1ccco1)NC(=O)c1cn2ccsc2n1	65507143	WIBWFDQKCIBBTM-SNVBAGLBSA-N	289.360	2.740	0	50	CFAA	
CCN(CC)C(=O)c1sc2nc3c(cc2c1N)CCC3	32649	MKCMUQTVAGBTLH-UHFFFAOYSA-N	289.404	2.849	0	50	CFAA	
CN(C)Cc1cc(CN(C)C)c(O)c(-c2ccccc2)n1	198830	HCJHGDCFMSUTAV-UHFFFAOYSA-N	285.391	2.577	0	50	CFAA	biogenic
O=C(NC1CC1)[C@@H]1CCCN1Cc1ccc2c(c1)CCCC2	430028200	UVNOMGACGSTAAI-SFHVURJKSA-N	298.430	2.808	0	50	CFAA	
Cc1ccc(C(C)(C)C)c(OCc2nnn(C)n2)c1F	330874463	ZFWYEXXQMPSWFQ-UHFFFAOYSA-N	278.331	2.534	0	50	CFAA	
Cc1[nH]nc2ncc(NC(=O)C3Cc4ccccc4C3)cc12	431489557	HHSPHEFDVOTXQR-UHFFFAOYSA-N	292.342	2.620	0	50	CFAA	
O=C(NC[C@@H]1CCOCO1)c1cc2c(s1)CCCCC2	151784191	XYCODERRRJRIMB-LBPRGKRZSA-N	295.404	2.510	0	50	CFAA	
C[C@]12C[C@@H]1CCC[C@H]2NCc1ccc(Cn2cncn2)cc1	282282998	RTBIRENGDVWZPO-KSZLIROESA-N	296.418	2.995	0	50	CFAA	
O[C@H](Cc1ccc(F)cc1)CN1CCC[C@@H]2CCC[C@H]21	339005382	OLQYMBYJCTUWLS-USXIJHARSA-N	277.383	2.994	0	50	CFAA	
CC(C)c1noc(-c2cn(Cc3ccccc3F)nn2)n1	72157686	XPTDEDNEPITSNQ-UHFFFAOYSA-N	287.298	2.639	0	50	CFAA	
CC1(C)CN(C(=O)NCC2(C3CCC3)CCC2)CC[C@H]1O	333872276	PPDQZKJHMHMVCR-CQSZACIVSA-N	294.439	2.759	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)Cc2cccc(C(=O)O)c2)o1	262275258	YSEKVWAOIPSLSE-NSHDSACASA-N	287.315	2.706	0	50	CFAA	
Cn1nc(-c2ccccc2)cc1C(=O)N1CCC12CCC2	335442905	GXOGMRVUMISLIS-UHFFFAOYSA-N	281.359	2.856	0	50	CFAA	
CCc1ccc(CNC(=O)CC[C@@H](C)N2CCCC2)nc1	222269758	IGEITVHWKFOFIZ-CQSZACIVSA-N	289.423	2.525	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccc2[nH]cnc2c1	40266945	CPKLFMNEAOBOAT-UHFFFAOYSA-N	281.315	2.753	0	50	CFAA	
Cc1ccc(-c2cncc(C(=O)N3CC[C@](C)(O)C3)c2)cc1	176701683	NNESINVMMIOATR-SFHVURJKSA-N	296.370	2.654	0	50	CFAA	
Cc1cccc(-c2ncc(F)c(N3CCOCC3)n2)c1F	97436952	IPCTUPHFRVHAOB-UHFFFAOYSA-N	291.301	2.567	0	50	CFAA	
C[C@@]1(CCc2ccccc2)CCN(CCC(=O)O)C1	267644688	UPCKUAMURKTMHR-MRXNPFEDSA-N	261.365	2.806	0	50	CFAA	
c1cc2ccc(-c3nc(C4CCOCC4)n[nH]3)cc2[nH]1	97729657	LDTIKFDTYPVFRT-UHFFFAOYSA-N	268.320	2.847	0	50	CFAA	
Cc1ccsc1CN(C)c1cc([C@H]2C[C@H](N)C2)ncn1	252537017	KELQVKSAYLFISS-HAQNSBGRSA-N	288.420	2.688	0	50	CFAA	
C[C@](O)(c1ccc(Br)nc1)C(F)(F)F	143816108	NSUFGFMEOJIOOW-ZETCQYMHSA-N	270.048	2.614	0	50	CFAA	
CSc1cccc(CN(C(=O)[C@@H]2C=CCN2)C(C)C)c1	534586823	HGRHMGRZNRUJST-HNNXBMFYSA-N	290.432	2.674	0	50	CFAA	
Cc1sc([C@@H](C)NC(=O)OC(C)(C)C)nc1C(=O)O	725343461	BHZYPKDFEHTFOX-ZCFIWIBFSA-N	286.353	2.735	0	50	CFAA	
CC[C@H](NC(=O)c1csc(C)n1)c1ccncc1	822662129	DEDFNTKPUHTHQN-NSHDSACASA-N	261.350	2.728	0	50	CFAA	
O=C1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1	76914486	RPSFFDLCJFAYIP-UHFFFAOYSA-N	273.332	2.768	0	50	CFAA	in-vitro
CC(C)[C@@H](O)CN[C@@H](C)c1ccc(-n2cccn2)cc1	268929923	QRPIGJCVQJWPON-BBRMVZONSA-N	273.380	2.540	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1C[C@H]2CN(c3ccccc3)C[C@@H]2C1	408521915	AIJBMDDFZRLRIA-HUUCEWRRSA-N	295.386	2.532	0	50	CFAA	
COCCCN(Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1	408522748	CXQUQNWFKRFREK-WKILWMFISA-N	293.407	2.534	0	50	CFAA	
CC(C)(C)OC(=O)CN1CCC2(CCCCC2)C1	170639913	JSLNOUQNHWCMSB-UHFFFAOYSA-N	253.386	2.984	0	50	CFAA	
c1ccc(N2CC[C@@H](Nc3nc4ccccc4[nH]3)C2)nc1	270562992	KGMJTUYAKWUMRU-GFCCVEGCSA-N	279.347	2.649	0	50	CFAA	
C[C@@H]1C[C@H](CNC(=O)NCCCc2ccccc2)CCO1	271268058	BYNJYDVKMBZYEI-GDBMZVCRSA-N	290.407	2.734	0	50	CFAA	
C[C@H](CN(C(=O)c1coc2ccccc12)C1CC1)C(=O)O	170067833	QLSFHPVNJQASSQ-SNVBAGLBSA-N	287.315	2.758	0	50	CFAA	
CCc1cnccc1NC(=O)C1(OC)CCCCC1	274656662	FNQYODRJRNKHHA-UHFFFAOYSA-N	262.353	2.932	0	50	CFAA	
CC(C)C1=NN(Cc2ccc(F)cc2F)C(=O)C1	634601858	XQQIRXLRFZZDNQ-UHFFFAOYSA-N	252.264	2.709	0	50	CFAA	
CCO[C@@H](CNC(=O)N1CCCC1)c1ccccc1	194042802	UREYNSLVHGZJRI-AWEZNQCLSA-N	262.353	2.570	0	50	CFAA	
Cc1cnn(CCOc2ccc(C(F)(F)F)cc2)c(=O)c1	195433012	YIFIMTMQNXNHDK-UHFFFAOYSA-N	298.264	2.650	0	50	CFAA	
CC(C)(CN[C@@H]1CCCSc2ccccc21)C(N)=O	195558799	QWQGPWJQKDTPEB-GFCCVEGCSA-N	278.421	2.715	0	50	CFAA	
Cc1nn(C)cc1-c1ccc([C@H](C)C(=O)O)s1	657205489	MUYLBEAIBOIVSZ-ZETCQYMHSA-N	250.323	2.645	0	50	CFAA	
CCO[C@@H]1C[C@@H](N[C@@H](C)c2cncnc2C)C12CCC2	581498557	BZVWQWOZTLVPJT-NWANDNLSSA-N	275.396	2.783	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(NCCCc2cnoc2)n1	1615548632	GSPKQRDAQOUHQL-UHFFFAOYSA-N	286.257	2.837	0	50	CFAA	
COCCCOC(=O)Cc1sccc1Br	835094243	OCGNKFWRKXBMJH-UHFFFAOYSA-N	293.182	2.633	0	50	CFAA	
CCN(CC)Cc1nc(-c2sccc2C)no1	350429557	JJXUAZVMZGSSJN-UHFFFAOYSA-N	251.355	2.948	0	50	CFAA	
O=C(CCCCc1ccccc1)N1CCC[C@H]1C1(O)CC1	1772807921	WBNHCRYGEQTYGI-INIZCTEOSA-N	287.403	2.915	0	50	CFAA	
CN1C(=O)/C(=C\C=C\C=C\Nc2ccccc2)OC1=S	15937646	FOBYOFHFQKYLPK-WGOAQSPOSA-N	286.356	2.826	0	50	CFAA	
COc1cnc(C)cc1C(=O)N1CC[C@H]1c1ccccc1	1857697859	AACIOVSXFWCDPV-HNNXBMFYSA-N	282.343	2.986	0	50	CFAA	
C[C@@H]1CNCC[C@@H]1n1ccnc1-c1c(F)cccc1F	1857678315	VOBVNFBQQCALQJ-MFKMUULPSA-N	277.318	2.999	0	50	CFAA	
Cc1ccc(F)cc1CNC(=O)C[C@H]1CC1(F)F	1857682705	LYEZWBHMTGTVPL-JTQLQIEISA-N	257.255	2.796	0	50	CFAA	
CC(C)n1cc(-n2ccnc2-c2ccc(CCN)cc2)cn1	1857690983	XJTMGZSYZUPWKR-UHFFFAOYSA-N	295.390	2.818	0	50	CFAA	
C[C@H](CCc1ccccc1F)C(=O)N1CCCC[C@@H]1CN	237521994	HZHUJLMHYGMUEP-UKRRQHHQSA-N	292.398	2.734	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2[C@@H]1C	334175615	BJTZHJTTYCRNIA-LBPRGKRZSA-N	269.348	2.672	0	50	CFAA	
Cc1cccn2cc(CN3CCNCc4ccccc43)nc12	387886554	QGWADNRUOHMWSV-UHFFFAOYSA-N	292.386	2.753	0	50	CFAA	
NC[C@H](NC(=O)c1ccc(F)cc1Cl)C1CCCC1	236266167	YRVAXWWCPDZPGX-ZDUSSCGKSA-N	284.762	2.726	0	50	CFAA	
COC(=O)/C=C/CCNC(=O)C[C@@H](C)c1ccccc1F	1875314192	LVRSSUGQGZZKEV-BIPYJSMBSA-N	293.338	2.555	0	50	CFAA	
CC(C)(C)[C@@H](CO)Nc1ncnc2sccc12	170072860	KEKWNGWCMOITOY-SECBINFHSA-N	251.355	2.510	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(Cc2snnc2C(C)C)C1	91873418	JOFRSKBPDKVFDX-CQSZACIVSA-N	297.424	2.738	0	50	CFAA	
Cc1nc(CN(C)Cc2ccc(C(=O)O)cc2)c(C)o1	888097625	VNWYXLNIDAAZLX-UHFFFAOYSA-N	274.320	2.622	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1F)OC2=O	1432734	SRVNLPBZHOKYBS-CVEARBPZSA-N	291.322	2.886	0	50	CFAA	
Cn1ncc(NC(=O)c2csc(C(F)F)n2)c1Cl	2325828276	CKBIDBLXCCQHKW-UHFFFAOYSA-N	292.698	2.720	0	50	CFAA	
c1cnc2nc(-c3ccc(CN4CCCCC4)cc3)nn2c1	952879895	ANLXPVXDDRMMBW-UHFFFAOYSA-N	293.374	2.777	0	50	CFAA	
O[C@@H](COc1ccc(Cl)cc1Cl)Cn1ccnc1	139867	RVWIEMBBXBWFII-SNVBAGLBSA-N	287.146	2.630	0	50	CFAA	
CN(C)CCOC(=O)C1(c2ccccc2)CCCC1	168965	VZAZOXVEMAUMLH-UHFFFAOYSA-N	261.365	2.603	0	50	CFAA	
O=C1CCCc2c1nc(-c1ccccc1Cl)n2O	300127	SOKHXNNAIVGZPA-UHFFFAOYSA-N	262.696	2.960	0	50	CFAA	
CCc1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1	362666	SVYQGVFUBBZFGL-VIFPVBQESA-N	277.349	2.507	0	50	CFAA	
Cc1ccccc1Cn1cnc2ccc(F)cc2c1=O	389244	UFNOUMSPFKDBBH-UHFFFAOYSA-N	268.291	2.892	0	50	CFAA	
Cc1ccccc1C(=O)NC[C@H]1COc2ccccc2O1	613337	SQKDAZCIMPNQJK-ZDUSSCGKSA-N	283.327	2.565	0	50	CFAA	
O=C(OCCOC(=O)c1ccccc1)c1ccccc1	1669784	XFDQLDNQZFOAFK-UHFFFAOYSA-N	270.284	2.700	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3c(C)noc3C)C[C@H]21	2356134477	OTRBHJPJCUCXOB-IMJJTQAJSA-N	278.396	2.664	0	50	CFAA	
COc1ccc(Cl)c(-c2ncc3ncn(C)c3n2)c1	2356136812	KXENFOQOXGWZKL-UHFFFAOYSA-N	274.711	2.692	0	50	CFAA	
O=C(O)c1oc(Br)cc1Br	4798341	XABKAGDBOCDYBJ-UHFFFAOYSA-N	269.876	2.503	0	50	CFAA	
c1cnc2ccc(-c3nc(-c4cnccn4)no3)cc2c1	225462516	GDSSTYAHARITHS-UHFFFAOYSA-N	275.271	2.742	0	50	CFAA	
C1Cc2nc(NCC3CC3)nc(NCC3CC3)c2S1	225816744	JPVGKBWIFKKZMO-UHFFFAOYSA-N	276.409	2.769	0	50	CFAA	
COC(=O)c1sccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	101708002	FJZWNZXNAVWKKT-GUBZILKMSA-N	279.361	2.909	0	50	CFAA	
CCN1CCN(c2cc(C)c3cccc(OC)c3n2)CC1	23634533	FOZJVCFFENPVAJ-UHFFFAOYSA-N	285.391	2.694	0	50	CFAA	
O=C(NC1CC1)c1cccc(NC(=O)c2ccccc2F)c1	23674413	ORXZTUGQBCGQEH-UHFFFAOYSA-N	298.317	2.970	0	50	CFAA	
C/C(=C\c1ccccc1)CN1[C@H]2CC[C@@H]1CC(=O)N(C)C2	67489599	MKSJZDQMAGVAKO-KPJVXMDVSA-N	284.403	2.785	0	50	CFAA	
COCCCN1CCC(N[C@@H]2C[C@@H](C)C[C@@H](C)C2)CC1	252486267	HLGONIWBYQGTHY-QLPKVWCKSA-N	282.472	2.902	0	50	CFAA	
CCc1noc(C)c1-c1noc([C@H]2CCCc3nccn32)n1	354170327	SQTLTTZEXXPZDL-LLVKDONJSA-N	299.334	2.718	0	50	CFAA	
CC1CCN(CCCNC(=O)c2ccccc2F)CC1	13612365	SCDUALSKUGQFCR-UHFFFAOYSA-N	278.371	2.678	0	50	CFAA	
CC(C)C[C@@](C)(CN)NC(=O)c1cccc(Cl)c1F	130906887	IBHBXIQOCLXPMR-AWEZNQCLSA-N	286.778	2.972	0	50	CFAA	
COCC(C)(C)CNC(=O)c1ccc(Cl)s1	67784197	FXBXVVAFKNMNOC-UHFFFAOYSA-N	261.774	2.804	0	50	CFAA	
CCNC(=O)n1nccc1[C@@H](C)Oc1ccccc1	3016401	WFUADBQGTIVVJE-LLVKDONJSA-N	259.309	2.601	0	50	CFAA	
COc1cccc(-c2noc([C@@H](NC(C)=O)C(C)C)n2)c1	32513784	GLITUWWICROJST-ZDUSSCGKSA-N	289.335	2.578	0	50	CFAA	
Cn1cc(C(=O)N2CCCC[C@H]2c2cccc(F)c2)cn1	77393757	AHKNYNKHIKDPTP-HNNXBMFYSA-N	287.338	2.927	0	50	CFAA	
O=C1C=C(NC2CCCCC2)CN1c1ccccc1	217440803	BQOJYMBBVWXRBT-UHFFFAOYSA-N	256.349	2.839	0	50	CFAA	
CC[C@H](NC(=O)c1cnn(C(C)C)c1)c1ccncc1	77540050	UGDZRBPQKNBSNL-AWEZNQCLSA-N	272.352	2.740	0	50	CFAA	
C[C@H](N[C@H]1CCCCC[C@H]1CO)c1cccc(CO)c1	241316962	LWLQNHNSMRXRQH-JQFCIGGWSA-N	277.408	2.771	0	50	CFAA	
CCc1cc(N[C@@H](CC)COC)n2nc(C)c(C)c2n1	72431254	DFDIHYYMRXNSNV-ZDUSSCGKSA-N	276.384	2.745	0	50	CFAA	
c1ccc2c(c1)CCC[C@@H]2CN=c1[nH]cnc2[nH]ccc12	339133899	AVQXTKBIUXPBSW-CYBMUJFWSA-N	278.359	2.912	0	50	CFAA	
O=C(NCCc1cccc(-c2ccccc2)c1)[C@@H]1CCNC1	158858960	ZLNONUMWSJZFIV-GOSISDBHSA-N	294.398	2.622	0	50	CFAA	
CC(C)Oc1ccc(NC(=O)[C@@H]2CCCN[C@@H]2C)c(F)c1	377561868	IFSJYTULRXNUHX-DGCLKSJQSA-N	294.370	2.940	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CC[C@H](c2cccnc2)C1	335554273	SQJAFBBTHMOLGF-NHYWBVRUSA-N	298.390	2.541	0	50	CFAA	
CN(C)[C@H]1CCN(C(=O)c2[nH]c3ccccc3c2Cl)C1	215663909	OZDBIPUYBPYNGD-JTQLQIEISA-N	291.782	2.597	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](O)CN2c2cccc(C)n2)c1	283351422	BNZUVRLFTFZDCD-ZBFHGGJFSA-N	284.359	2.711	0	50	CFAA	
COCc1nc2ccc(NC(=O)c3ccccc3)cc2[nH]1	44920414	QFYJBCFSPVKIJY-UHFFFAOYSA-N	281.315	2.962	0	50	CFAA	
CCn1ccc2cc(C(=O)N[C@H]3C[C@@H]4OCC[C@H]34)ccc21	222244326	ZSYZKFXRVHZREB-YCPHGPKFSA-N	284.359	2.568	0	50	CFAA	
COc1ccc(-c2ccsc2C(N)=O)c(OC)c1OC	426678113	NSKKVJZKHZLCJV-UHFFFAOYSA-N	293.344	2.540	0	50	CFAA	
Clc1ccc(CCNc2ncncn2)c(Cl)c1	220116532	YZDPOVUWJXBNFB-UHFFFAOYSA-N	269.135	2.833	0	50	CFAA	
C[C@H]1CCC[C@]1(NC(=O)OCc1ccccc1)C(=O)O	86678897	JSJFHZPSIOJTPE-XHDPSFHLSA-N	277.320	2.556	0	50	CFAA	
CC1(C)CN(c2cncc(C(=O)O)n2)C[C@H]1c1ccccc1	426690351	UIIHDARNOMFUJA-ZDUSSCGKSA-N	297.358	2.805	0	50	CFAA	
COc1ccc(CN2CC[C@@H](N3CCCC3)C2)c(C)c1C	97805579	HWLQODOEPLGIAJ-QGZVFWFLSA-N	288.435	2.982	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1C[C@@H]1CCCN(C)C1	95375879	POBBLMCKHYOUPP-CQSZACIVSA-N	270.376	2.652	0	50	CFAA	
Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)n(C)n2)o1	91487045	PFYFILVRZOCYNW-UHFFFAOYSA-N	283.287	2.779	0	50	CFAA	
c1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ncc[nH]2)C3)cc1	91562950	CYOBOTMRAGDKCL-DLBZAZTESA-N	296.418	2.506	0	50	CFAA	
OCc1ccc(-c2ccc(-c3ccn[nH]3)cc2)c(CO)c1	96140166	UJNNCGUNVMJGIF-UHFFFAOYSA-N	280.327	2.728	0	50	CFAA	
CCCc1ncc(CN2CCC[C@@](CO)(CCC)C2)cn1	91713790	QSHRDVMQNLCSFP-KRWDZBQOSA-N	291.439	2.804	0	50	CFAA	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCc1c[nH]c2ccccc12	96105743	AIOUTUWGMCKPBG-GJZGRUSLSA-N	296.370	2.886	0	50	CFAA	
CCc1nccn1CCCNc1nccc(C(F)(F)F)n1	91486781	MSSYJWDIRAJCMV-UHFFFAOYSA-N	299.300	2.757	0	50	CFAA	
CC(C)c1cc(N2C[C@H]3CCC[C@H](C3)C2)nc(N)n1	95378153	UFIROYRUDZBBLU-TXEJJXNPSA-N	260.385	2.809	0	50	CFAA	
CN1CCCCC[C@@H]1C(=O)NCCCc1ccccc1F	97594846	ZKXHKPWORVVVHG-MRXNPFEDSA-N	292.398	2.749	0	50	CFAA	
O=C(N[C@H]1CC[C@@H](CO)C1)c1csc2ccccc12	295363368	DAXUXFWTZJKGMG-MNOVXSKESA-N	275.373	2.792	0	50	CFAA	
O=C(c1ccc(F)cn1)N1CCC[C@H](C(F)(F)F)C1	181666111	HXTPNRYHWYCJBX-QMMMGPOBSA-N	276.233	2.635	0	50	CFAA	
COC[C@@H]1CCN1C(=O)c1nc2cc(Cl)ccc2s1	296670711	WCBQMAFXMWWAGF-VIFPVBQESA-N	296.779	2.811	0	50	CFAA	
Clc1cc(N2CCN3CCCC[C@H]3C2)nc2[nH]ccc12	252497828	BHQGOEHACDRTQK-NSHDSACASA-N	290.798	2.891	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H]2C(C(F)(F)F)[C@@H]2C1	263619738	PLUWACDDCIOWAR-RNFRBKRXSA-N	251.248	2.662	0	50	CFAA	
CCOC(C)(C)C(=O)NC[C@@H]1CCN(C2CCCCC2)C1	534669041	SKGOZTULYLKGPI-AWEZNQCLSA-N	296.455	2.572	0	50	CFAA	
Cc1c(NC(=O)c2ccccc2)cccc1C(=O)N(C)C	823639135	BGLKYXFWUWVUQB-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
CCN1CC[C@@H](NC2CCN(c3cccc(C)c3)CC2)C1	584892483	PJJHROFPFASYBJ-QGZVFWFLSA-N	287.451	2.648	0	50	CFAA	
COc1nc(N[C@H](C)C2=CCCCC2)ncc1F	952869389	RAWQQRBAFGCTCJ-SECBINFHSA-N	251.305	2.925	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCCCC[C@H]1C(=O)O	214983532	LQBXUNZLAVQJTR-JTQLQIEISA-N	257.330	2.641	0	50	CFAA	
COc1cccc(C(=O)N2C[C@H](C3CC3)[C@@H]2C2CC2)c1	408520782	WYZQOMWXJRHWFK-CVEARBPZSA-N	271.360	2.956	0	50	CFAA	
c1nc(NCC2CCN(C3CC3)CC2)c2ccsc2n1	277933540	QYENPWZCVGNXDF-UHFFFAOYSA-N	288.420	2.978	0	50	CFAA	
O=C(O)CCN(CC1CC1)C(=O)c1cccc2c1CCC2	685019179	RGWDVYDCNUMFPD-UHFFFAOYSA-N	287.359	2.502	0	50	CFAA	
Cc1noc2ncnc(N(C)[C@H]3CCc4ccccc4C3)c12	192455543	LWZAVKOYVMUMMD-AWEZNQCLSA-N	294.358	2.920	0	50	CFAA	
CCN(C[C@H]1CCCN1CC)C(=O)C1CC(C)(C)C1	585083128	PODUATVIEAUPTF-CQSZACIVSA-N	266.429	2.755	0	50	CFAA	
C[C@@H](NCc1noc2c1CCCC2)[C@H]1CCCCO1	585136529	JQOAHWLBYYBEFP-BXUZGUMPSA-N	264.369	2.601	0	50	CFAA	
Cc1cnc(C(=O)N2CCO[C@@H](c3ccco3)C2)c(C)c1	780624978	STUWVXKWODZQNE-CQSZACIVSA-N	286.331	2.505	0	50	CFAA	
CC[C@@H](Cn1ccnc1)Nc1nc2ccccc2o1	1506399889	RGVCQMGVTONBGK-NSHDSACASA-N	256.309	2.915	0	50	CFAA	
CCCn1nc(C)c(NC(=O)CCc2ccncc2)c1C	1529161262	FQICOTIQTVJRJK-UHFFFAOYSA-N	286.379	2.876	0	50	CFAA	
Cc1nc[nH]c1CN(CCO)CC1=CC[C@H]2C[C@@H]1C2(C)C	1704335495	ATSNZPRTSODEKM-GJZGRUSLSA-N	289.423	2.505	0	50	CFAA	
COc1ccc(/C=C(\Br)[N+](=O)[O-])cc1	16512434	MTUABYVUMFZLHW-RMKNXTFCSA-N	258.071	2.665	0	50	CFAA	
Cc1cccnc1C(=O)N1CCN(c2ccccc2)C[C@H]1C	19595673	XRDIBLQESGYSCN-OAHLLOKOSA-N	295.386	2.741	0	50	CFAA	
COC[C@@H](C)NC(=O)/C=C/c1ccccc1Cl	4551503	IIWPZDUVPKBCON-QROSGCPLSA-N	253.729	2.504	0	50	CFAA	
CCOC(=O)N1CCC(NC2CCCCCC2)CC1	182234	JTMAOEGOHOAQAL-UHFFFAOYSA-N	268.401	2.920	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](C)c2cnn(C)c2)c(Cl)c1	252507000	WEYMSWAITGJDCW-JTQLQIEISA-N	277.755	2.873	0	50	CFAA	
Cc1ccccc1[C@H]1CCN(C(=O)Cc2c(C)n[nH]c2C)C1	264011378	JEZIRRNMCPYMEK-HNNXBMFYSA-N	297.402	2.894	0	50	CFAA	
O=C(N[C@H]1CCOc2c(F)cccc21)N1CCC[C@@H]2C[C@@H]21	807162651	WDHCRVHIHDOZOH-SWHYSGLUSA-N	290.338	2.843	0	50	CFAA	
Cc1ccc2c(C(=O)N3CCN[C@H](C)C3)c(C)ccc2c1	911812668	UBHNEBIUACDAHU-CQSZACIVSA-N	282.387	2.891	0	50	CFAA	
O[C@@H]1Cc2ccccc2[C@H]1N[C@@H]1CCOC2(CCCC2)C1	872042634	QPPQCUYDGINZAO-DJIMGWMZSA-N	287.403	2.726	0	50	CFAA	
C1CC(c2noc(C3CCC(N4CCOCC4)CC3)n2)C1	952881669	IDUDWDTXGKITKP-UHFFFAOYSA-N	291.395	2.696	0	50	CFAA	
Cc1ccc([C@@H]2[C@H]3CCCC[C@H]32)cc1S(N)(=O)=O	1875272776	OYBVULWBLJVXOK-IMRBUKKESA-N	265.378	2.546	0	50	CFAA	
Cc1cc(NC(=O)NC[C@@H]2CCCCN2C2CC2)sn1	1875271443	SMLRFVGNYIRPAO-LBPRGKRZSA-N	294.424	2.590	0	50	CFAA	
Cc1cc(CNCCO)ccc1Oc1ccccc1	1875257518	PCQXSZCWIZHAQG-UHFFFAOYSA-N	257.333	2.869	0	50	CFAA	
C=C/C(C)=C/CC(=O)N1CCCC[C@@H]1c1noc(C)n1	1875279094	AAGSFCKZMFWAFE-RUNBWSAHSA-N	275.352	2.954	0	50	CFAA	
O=C(c1ccnc2[nH]ncc12)N1CC[C@@H]2CCC[C@H]2CC1	1875326360	ICWZKUZBSKADLP-RYUDHWBXSA-N	284.363	2.610	0	50	CFAA	
CS(=O)(=O)CCSCc1ccc2cnccc2c1	1165663909	NEEBNHYSGDRMOT-UHFFFAOYSA-N	281.402	2.513	0	50	CFAA	
COc1cc(CN2CCC(F)(F)C2)cc(OC)c1	346295655	MLJSILWFAAOFMG-UHFFFAOYSA-N	257.280	2.545	0	50	CFAA	
Cc1cc(CN(C)C[C@@H]2CCN(Cc3ccccc3)C2)n[nH]1	670465616	BGWQSJBQQQSXHU-KRWDZBQOSA-N	298.434	2.672	0	50	CFAA	
CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)OC)cc12	617582	YJQRHHXXLWDDIC-UHFFFAOYSA-N	291.303	2.809	0	50	CFAA	
COc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1	109860	PUKONLZIGMRMOR-UHFFFAOYSA-N	295.294	2.698	0	50	CFAA	
O=C(C1CCCCC1)N1CCn2c(nc3ccccc32)C1	196710	DBCDSRLCBXIRQN-UHFFFAOYSA-N	283.375	2.959	0	50	CFAA	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1N	326967	FQWNBCNTPPBLHT-UHFFFAOYSA-N	283.125	2.689	0	50	CFAA	
CCN(C(=O)CSc1nnc(C)s1)c1ccccc1	609959	YOTSDOVSHLMEJM-UHFFFAOYSA-N	293.417	2.992	0	50	CFAA	
O=C(NCc1cccs1)C(=O)Nc1ccccc1Cl	2269391	ZILWTOVGERJCNT-UHFFFAOYSA-N	294.763	2.656	0	50	CFAA	
CCN(C)Cc1nnc2n1CC[C@H](c1ccccc1)CC2	2356149886	XZJCEFHAXMCYBF-OAHLLOKOSA-N	284.407	2.850	0	50	CFAA	
CCOC(=O)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1	2513089	HOMFKEKEFUWXGK-OAHLLOKOSA-N	281.783	2.815	0	50	CFAA	
CCCc1cc(C(=O)Nc2ccc(OC)c(OC)c2)no1	3908979	LSXAWGKXMYVAGE-UHFFFAOYSA-N	290.319	2.897	0	50	CFAA	
COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1	6701382	VYJBINTZQKDARJ-UHFFFAOYSA-N	291.372	2.661	0	50	CFAA	
COc1ccccc1NC(=O)N[C@H](C)c1ccncc1	6714010	NOYFMGLLSUAKAW-LLVKDONJSA-N	271.320	2.973	0	50	CFAA	
Cc1cc(NC(=O)CN(C)[C@@H]2CCCc3ccccc32)no1	8126226	KTFUUTCURLBXHR-OAHLLOKOSA-N	299.374	2.931	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@@H]32)c(=O)[nH]1	225239350	YIMWALGEEUKKRC-KYOSRNDESA-N	288.391	2.724	0	50	CFAA	
CC(C)c1nn(C)cc1NC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	280813373	SQBOXAACHZWAHT-SDDRHHMPSA-N	276.384	2.854	0	50	CFAA	
O=C1C[C@H](c2ccccc2)C(=O)N1c1ccccc1	101427653	DYIFSGRJJMQHIL-CQSZACIVSA-N	251.285	2.734	0	50	CFAA	
O=C1C[C@H]2C[C@H]1c1c(I)cccc12	101002529	RGSWSFVNYICWDN-HTRCEHHLSA-N	284.096	2.835	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1[C@@H]1CCC[C@H](C)C1	4022891	XGSFSMOKZNRERD-MJBXVCDLSA-N	253.386	2.983	0	50	CFAA	
Cc1[nH]ccc1C(=O)NCc1ccc(CN2CCCC2)cc1	175069771	WYNNXNRVSVCIFD-UHFFFAOYSA-N	297.402	2.849	0	50	CFAA	
COc1ccccc1-c1nc2c([nH]1)c(C1CC1)nn2C	63834504	MPGIOZCBJWPDKW-UHFFFAOYSA-N	268.320	2.849	0	50	CFAA	
CCC(=O)NCc1ccccc1-c1cccnc1OC	67714253	GEXSSXLPBHPVRN-UHFFFAOYSA-N	270.332	2.783	0	50	CFAA	
Cc1ccc(CN2CCN(Cc3ccccc3)CC2)o1	19362942	AXDZZZUJZSCPOO-UHFFFAOYSA-N	270.376	2.906	0	50	CFAA	
O=C(O)c1nnn(-c2ccccc2)c1-c1ccccc1	2386168	URYUNSOJJJAMLS-UHFFFAOYSA-N	265.272	2.633	0	50	CFAA	in-vitro
Cc1ccc2c(=O)n(CC[C@@H]3CCCCN3C)cnc2c1	32587121	YJGRTMGEZDVGDY-AWEZNQCLSA-N	285.391	2.579	0	50	CFAA	
NC(=O)CCCCCCCCCCCCC(N)=O	71771467	MJUDKYVSUQWNTB-UHFFFAOYSA-N	256.390	2.638	0	50	CFAA	
Nc1cc(Br)cnc1NC1CCCC1	36226295	LKJJDTHGHBFLEA-UHFFFAOYSA-N	256.147	2.781	0	50	CFAA	
CCC[C@@H]1COCCN1C(=O)c1ccccc1-c1ncc[nH]1	71278612	XTDPIYWBKBXRDY-CYBMUJFWSA-N	299.374	2.718	0	50	CFAA	
Cc1cnc([C@@H](C)N2CC[C@@H](OCCC(C)C)C2)cn1	253432545	LCSKXBGOKYRJNK-HUUCEWRRSA-N	277.412	2.983	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC[C@H](CC3CC3)C2)n1	359710063	YBCPKAHWLHCSRB-CYBMUJFWSA-N	261.369	2.726	0	50	CFAA	
CCc1ccc(-c2nccn2CCc2c[nH]cn2)o1	71762345	OQXJBOPSKSJYMT-UHFFFAOYSA-N	256.309	2.671	0	50	CFAA	
Cc1cc(CCCC(=O)N2C[C@H](C)N[C@@H](C)C2)c(C)s1	154275254	TVIVTQXOYLOKAZ-RYUDHWBXSA-N	294.464	2.896	0	50	CFAA	
O=C(O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12	32916824	NALYKCAPMIMICB-HOTGVXAUSA-N	293.322	2.608	0	50	CFAA	
CNCCCC(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C	237145809	NQAIEWPECYTLGM-GJZGRUSLSA-N	274.408	2.699	0	50	CFAA	
CC(C)(CNc1ccnc(C(N)=O)c1)c1cccc(F)c1	132319962	JRHNSRZIDJSRGL-UHFFFAOYSA-N	287.338	2.709	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1	156322448	RQTMUHSBHRTIBI-BZEACYEMSA-N	292.810	2.939	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@H](Oc3ccccc3)C2)cc1O	371562024	KPMWZVVZLDRHQH-INIZCTEOSA-N	297.354	2.994	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1Cc2ccccc21	262125988	KZOKVHSKIFWPMS-XZDPQHSOSA-N	299.370	2.571	0	50	CFAA	
CC(C)(C)c1ccccc1C(=O)N1CC[C@@](C)(C(=O)O)C1	132551524	CUEULYDKLLJGHD-QGZVFWFLSA-N	289.375	2.921	0	50	CFAA	
Fc1cc2ncnc(NC[C@@H]3CCCOC3)c2cc1F	174694972	BMDDWXKLRRZXQY-VIFPVBQESA-N	279.290	2.747	0	50	CFAA	
Cc1ccc(F)c(NC(=O)N2CCCC[C@@H]2CO)c1	89853933	IIQKHZCPJFQMMO-LLVKDONJSA-N	266.316	2.513	0	50	CFAA	
COc1cccc(OC2CN(C(=O)NCCC(C)C)C2)c1	426722692	TXWCXGUJBQJMNJ-UHFFFAOYSA-N	292.379	2.514	0	50	CFAA	
CC(C)N(Cc1nnc(-c2ccccc2)o1)[C@@H]1CCOC1	291932142	SWOWVRHTHQRHCR-CQSZACIVSA-N	287.363	2.736	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)CC/C=C/c2ccccc2)C1	237521925	VHDBGDMXBRYARG-HFTQHKIXSA-N	287.359	2.803	0	50	CFAA	
CCc1n[nH]c(C(=O)N[C@H](c2cccc(C)n2)C2CC2)c1C	97527197	DSUFZOIXTDIIMK-INIZCTEOSA-N	298.390	2.865	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)CCC2CCCC2)C[C@H]1C1CC1	92078835	PEHJZCBFIWBIEE-UONOGXRCSA-N	279.380	2.526	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)c1ccccc1-c1ncc[nH]1	97447066	JFZFEFZZEPJHHY-CYBMUJFWSA-N	299.374	2.718	0	50	CFAA	
C1CCC(N2CCC(c3nc([C@H]4CCOC4)no3)CC2)C1	96163562	RXEFHBCUAHSFRC-ZDUSSCGKSA-N	291.395	2.696	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)CCc2ccccc2Cl)C1	299738792	GMOFEKNKSDFPGA-TZMCWYRMSA-N	294.826	2.858	0	50	CFAA	
Cc1cc(C)cc([C@@H](O)CNCc2ncc(C)s2)c1	296633292	BXYAZTPQBQBZPJ-AWEZNQCLSA-N	276.405	2.892	0	50	CFAA	
CCOC(=O)c1cnn(CCC(F)(F)F)c1Cl	261507945	OBKORRTUBFHQMZ-UHFFFAOYSA-N	270.638	2.666	0	50	CFAA	
Cc1ccccc1N1CCC(NCCn2ccnc2C)CC1	584891259	MQNNHLAKVMHWFS-UHFFFAOYSA-N	298.434	2.759	0	50	CFAA	
Cc1ncsc1CCC(=O)NCCCC[C@@H]1CCCO1	584903109	LKNKIZRBPSZDBW-CYBMUJFWSA-N	296.436	2.850	0	50	CFAA	
C[C@H](C1=CCCCC1)n1cnc2ncccc2c1=O	584898486	FJNMQOBRUAPWFE-LLVKDONJSA-N	255.321	2.853	0	50	CFAA	
FC(F)(F)CCCN1CCC(c2cc[nH]n2)CC1	670471405	LULRJVPJDNPTJU-UHFFFAOYSA-N	261.291	2.932	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1	65351547	ANDABKMGRBWEDE-UHFFFAOYSA-N	274.247	2.978	0	50	CFAA	in-vitro
CCOC(=O)c1oc(Br)nc1C(F)(F)F	66054659	CNQYPGDMCBJWCI-UHFFFAOYSA-N	288.019	2.633	0	50	CFAA	in-vitro
Cc1cc(Nc2cccc(Br)c2)nc(N)n1	72437053	IALWHOWCRKZKMQ-UHFFFAOYSA-N	279.141	2.873	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@H](C(=O)O)C2)C1	95875824	GKHJDGFBXSBMJI-XHDPSFHLSA-N	283.368	2.888	0	50	CFAA	in-vitro
Cc1cc([C@H](NC(=O)c2cn[nH]c2)C2CC2)ccc1F	270431343	UAGBLHIZSARVNU-CQSZACIVSA-N	273.311	2.738	0	50	CFAA	
Cc1nn(-c2ccccc2)cc1NC(=O)C[C@@](C)(O)C1CC1	272721639	JDXFQKAEFAJMQG-QGZVFWFLSA-N	299.374	2.670	0	50	CFAA	
COc1ccc(C[C@@H](C)NC[C@H]2CCc3nccn3C2)cc1	583623128	OUJGRILZOGLULO-GDBMZVCRSA-N	299.418	2.675	0	50	CFAA	
NCc1cc(C(=O)N2CCC[C@@H]2CC2CCCC2)co1	655529288	RRSDEQJUDGOUTH-CQSZACIVSA-N	276.380	2.923	0	50	CFAA	
Cc1ncsc1CN[C@H]1CCCN2CCCC[C@H]12	655857300	RZHOLEWXNPIDNH-QWHCGFSZSA-N	265.426	2.558	0	50	CFAA	
COC[C@@H](CCO)N[C@@H]1C=C(c2ccccc2)CCC1	1615056643	LQNVORFVUXKRKD-DLBZAZTESA-N	275.392	2.610	0	50	CFAA	
COc1ccc(CNC2CCCC(O)CCC2)cc1	1616029704	YWXYLRSHLBFFEL-UHFFFAOYSA-N	263.381	2.869	0	50	CFAA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1	454318	YHUBUHXEOMIJEC-ZDUSSCGKSA-N	297.782	2.793	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cccc(O)c1)C2	1704303369	IGBBPDKGHACVFB-WBVHZDCISA-N	289.375	2.814	0	50	CFAA	
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1F	6729291	YZCFAKAQHJXNFE-CMPLNLGQSA-N	271.357	2.683	0	50	CFAA	
COC(=O)[C@H]1CCc2c(ccc3ccccc23)[C@H]1C(=O)OC	5355112	AGGHISPSFBTPSS-JKSUJKDBSA-N	298.338	2.832	0	50	CFAA	
O=C(NCCN1CCCCC1)Nc1ccc(Cl)cc1	5674539	RKOIPCNLDUQOEU-UHFFFAOYSA-N	281.787	2.947	0	50	CFAA	
Cc1c(C(=O)N2CCc3[nH]ncc3C2)oc2c(F)cccc12	11936348	LIESZRIOMWKFEU-UHFFFAOYSA-N	299.305	2.802	0	50	CFAA	
CSCC(=O)N[C@@H]1CCCN(C2CCCCCC2)C1	12387227	IVDMQOPPHOTIDM-CYBMUJFWSA-N	284.469	2.653	0	50	CFAA	
Cc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccccc1	12388943	VYBDMNMERPRZQU-UHFFFAOYSA-N	276.299	2.546	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1	13323316	RTANDVQNBUYSQF-UHFFFAOYSA-N	281.315	2.889	0	50	CFAA	
COC(=O)c1cccc(NC(=S)NCc2ccco2)c1	13519964	XAHUISOMJGQFEU-UHFFFAOYSA-N	290.344	2.553	0	50	CFAA	
CC(C)n1nccc1NC1CCN(Cc2cccnc2)CC1	19745932	YECUOMCYPXJSBW-UHFFFAOYSA-N	299.422	2.936	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC[C@@H]2CCC[C@@H]21	1875242854	FJOHRVWEBHSMAR-IHRRRGAJSA-N	287.359	2.858	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1ccc2ccccc2n1	397003104	FWAZFOAYVHEBLK-DGCLKSJQSA-N	298.342	2.560	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)CN1CCCCC1	9096024	WHBPWDBJPCRSOJ-UHFFFAOYSA-N	250.317	2.559	0	50	CFAA	
C[C@@H](CN1C[C@@H]2CCNC[C@@H]2C1)c1cccc(Cl)c1	904420435	OONYXTGMWHFVHC-AEGPPILISA-N	278.827	2.985	0	50	CFAA	
CC(C)c1ccoc1-c1noc(C[C@@H]2CNC[C@H]2C)n1	904723965	IYVQGTHRFHHJFE-GHMZBOCLSA-N	275.352	2.851	0	50	CFAA	
CCc1ccc(NCCCS(C)(=O)=O)cc1Cl	253420809	NEMXKFGETJORPU-UHFFFAOYSA-N	275.801	2.749	0	50	CFAA	
Cn1cc(-c2nnc3n2CC[C@H](c2ccccc2)CC3)cn1	2100539411	HKSFVPJGXLEVFR-CQSZACIVSA-N	293.374	2.799	0	50	CFAA	
C[C@H]1CC[C@H]2CN=C(N[C@@H](C)c3ccc(F)cc3)N2C1	2325864559	SLYIKWFPAJKTRU-HUBLWGQQSA-N	275.371	2.946	0	50	CFAA	
Fc1ccccc1NC(=S)NCc1cccnc1	454012	FHBNYJRDJRNWFT-UHFFFAOYSA-N	261.325	2.707	0	50	CFAA	
O=C(Cc1ccccc1)NC(=S)Nc1ccc(F)cc1	457004	KAROVHMZIPTYPU-UHFFFAOYSA-N	288.347	2.881	0	50	CFAA	
O[C@]12CCCC[C@H]1[C@H](c1ccc(F)cc1F)NCC2	4031338	GOQPKPSSOSKRIJ-QEJZJMRPSA-N	267.319	2.921	0	50	CFAA	
O=C(Nc1ccccc1C(=O)O)NC1CCCCC1	4776713	QQWZDPQLXLWNPL-UHFFFAOYSA-N	262.309	2.839	0	50	CFAA	
CCC(=O)Oc1ccc(C(=O)N2CCCCC2)cc1	4841947	QGHVKLQFDGJZFE-UHFFFAOYSA-N	261.321	2.628	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NCC2CCCCC2)cc1	6700915	TUZAOAVKTHPZBP-UHFFFAOYSA-N	274.364	2.630	0	50	CFAA	
COCCN[C@@H](C)c1sc(-c2cccnc2)nc1C	225479044	LSGYGSZUBINOPW-JTQLQIEISA-N	277.393	2.811	0	50	CFAA	
CCN(CCCCO)C(=O)[C@@H](C)Oc1cc(C)ccc1C	55385511	ULXFONQIDQRNRS-OAHLLOKOSA-N	293.407	2.692	0	50	CFAA	
Cc1cc(C(C)(C)C)ccc1OCCCNCCN	20118459	DCXWVKXAYIBUFH-UHFFFAOYSA-N	264.413	2.610	0	50	CFAA	
O=C(Cc1ccccc1)NCc1cccc(-n2cccn2)c1	20386409	WLOKVZVSKASNCZ-UHFFFAOYSA-N	291.354	2.731	0	50	CFAA	
CCCn1nccc1C1CCN(C(=O)c2ccncc2)CC1	253397638	ICTKWHGPJZMXTG-UHFFFAOYSA-N	298.390	2.708	0	50	CFAA	
Cc1nc([C@H](C)N2Cc3ncccc3C2=O)cs1	65506367	ATIWWQMZKYXJTC-QMMMGPOBSA-N	259.334	2.564	0	50	CFAA	
C[C@H]1CN([C@H](C)Cc2ccc(F)cc2)C[C@@H](C)O1	23280117	BYUQNZUEIVXXEE-UPJWGTAASA-N	251.345	2.866	0	50	CFAA	
Cc1cccc(-n2c(CCNc3ccccc3)n[nH]c2=O)c1	65381280	OUFNEWLDRVSQDF-UHFFFAOYSA-N	294.358	2.524	0	50	CFAA	
CCOC(=O)c1c(C)oc(C)c1I	334448	PXSKMOPPPFTPAA-UHFFFAOYSA-N	294.088	2.678	0	50	CFAA	
COc1c(C)cc(C)cc1CN1C[C@H]2CC[C@@H]1CN(C)C2	215083832	JHWIJZAMTWXWAE-DOTOQJQBSA-N	288.435	2.838	0	50	CFAA	
COc1ccccc1-c1cc(C(F)(F)F)n2ncnc2n1	2799977	HSBPKBQRPFNVDI-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
C=CC(=O)NCc1ccc(C(=O)N2CCC(C)=C(C)C2)cc1	281760414	KFOZGXBJGVQYSE-UHFFFAOYSA-N	298.386	2.671	0	50	CFAA	
C[C@@H](c1ccsc1)c1nc([C@H]2CCOC2)no1	120525898	SZPUDSDEJVBECV-IUCAKERBSA-N	250.323	2.787	0	50	CFAA	
O[C@H](COCc1ccccc1)CN1CCc2ccccc2C1	5073879	WPJZTIVXTMTTDV-IBGZPJMESA-N	297.398	2.622	0	50	CFAA	
CN1CC[C@H]2CN(Cc3ccc4c(c3)CC(C)(C)O4)C[C@H]21	77421062	HVUAJJCRUOGUDO-GOEBONIOSA-N	286.419	2.536	0	50	CFAA	
Oc1ccc([C@H](O)CNc2nccc(C3CCCC3)n2)cc1	71756923	XXGTVBZYIUTTMT-MRXNPFEDSA-N	299.374	2.985	0	50	CFAA	
COc1ccccc1-c1cccc(C(=O)N[C@H]2CC[C@H]2N)c1	72148856	IWFXUZLCMLDOMY-CVEARBPZSA-N	296.370	2.582	0	50	CFAA	
Cc1nc(CN2CC[C@@]3(CCCO3)CCC2=O)sc1C	71770846	VPEKGGGNEIRWTO-OAHLLOKOSA-N	294.420	2.822	0	50	CFAA	
Cc1c(Cl)cncc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1O2	333623157	GPTZQDWMTIZMFH-OPQQBVKSSA-N	280.755	2.940	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)N1CC[C@@H](O)C1(C)C	334152326	MFXPCTVRVFMKDH-SNVBAGLBSA-N	282.409	2.560	0	50	CFAA	
Cc1cccc(Oc2ncccc2NC(=O)CCN)c1C	237720667	FOPNFXKZRCTPPO-UHFFFAOYSA-N	285.347	2.778	0	50	CFAA	
O=C(O)CCN1CCCCC[C@H]1C[C@@H](O)c1cccs1	237988230	KRRMMABFGFDTEH-QWHCGFSZSA-N	297.420	2.891	0	50	CFAA	
Cc1nc2ccc(N(C)C(=O)[C@@H]3CCCOC3)cc2s1	175460797	AVBILQRQBOWKJA-LLVKDONJSA-N	290.388	2.994	0	50	CFAA	
NC(=O)Cn1cc(-c2ccccc2-c2ccccc2)cn1	426433547	DRACNSYELWWDAW-UHFFFAOYSA-N	277.327	2.702	0	50	CFAA	
Fc1ccc(CCCc2nc([C@H]3CCOC3)no2)cc1	96136444	IYKLMASQMYYMHT-LBPRGKRZSA-N	276.311	2.888	0	50	CFAA	
Cc1cnc(CN2CC[C@H](c3ccc(F)cc3)C2)cn1	336586895	YIDYFSJRKBLNIG-AWEZNQCLSA-N	271.339	2.914	0	50	CFAA	
CCO[C@@H](C)C(=O)N1c2ccccc2N(C)CC[C@H]1C	248124991	LLAWJBOLEXKRKP-OLZOCXBDSA-N	276.380	2.673	0	50	CFAA	
Cc1c(C(=O)N[C@H]2CC[C@H](O)CC2)[nH]c2c(F)cccc12	244884434	YMMHHZJVBNQXLB-XYPYZODXSA-N	290.338	2.649	0	50	CFAA	
Cc1ccccc1[C@@H](CO)NC[C@H](O)CCc1ccccc1	544450896	FNXGIPUNQDDUGC-IEBWSBKVSA-N	299.414	2.612	0	50	CFAA	
CN1CCC2(CCN(C[C@H]3CCOC(C)(C)C3)CC2)C1	823769864	JOHPZLZKEPIGJC-HNNXBMFYSA-N	280.456	2.609	0	50	CFAA	
CN(C)C1(CNC(=O)c2cccn2C2CC2)CCCCC1	670440208	WNCIBHLXHSZAJN-UHFFFAOYSA-N	289.423	2.817	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC2(CC2)C[C@@H]1C(=O)O	1535542695	KBQYPUNPDMBPCR-UWVGGRQHSA-N	269.341	2.545	0	50	CFAA	
Cc1c(C(=O)Nc2ccc3nc([C@@H](C)O)[nH]c3c2)ccn1C	952974385	AQRSNWLVYWWCSF-SNVBAGLBSA-N	298.346	2.515	0	50	CFAA	
C[C@H](c1ccccc1)N(C)C(=O)C(=O)NCc1ccccc1	170608108	ORSZOTRWWQZODG-CQSZACIVSA-N	296.370	2.522	0	50	CFAA	
c1ccc(N2CC[C@H](NCc3ccc4nonc4c3)C2)cc1	897991259	MDCMFACAHNCAPM-AWEZNQCLSA-N	294.358	2.591	0	50	CFAA	
Cc1ccnc(N2CCC[C@H]2c2nc3c([nH]2)CCCC3)n1	275696368	RGBSMXCGKNHSNU-AWEZNQCLSA-N	283.379	2.728	0	50	CFAA	
COCCC1(CNC(=O)c2ccc(O)nc2)CCCCC1	185431288	HHZDUCJKLPNNNJ-UHFFFAOYSA-N	292.379	2.504	0	50	CFAA	
C[C@@]1(CNCc2nncn2-c2ccccc2)CCCS1	583650739	ABABZGVCTKHIIL-HNNXBMFYSA-N	288.420	2.643	0	50	CFAA	
COc1cc(CN2CCC(C(F)(F)F)CC2)sn1	585094240	VGVKCOUMWYROMG-UHFFFAOYSA-N	280.315	2.926	0	50	CFAA	
C[C@H]1CCCC[C@@H]1CN1CCOC2(CCOCC2)C1	195560417	VQPBCXLSNVDNAQ-LSDHHAIUSA-N	267.413	2.694	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CC23CCNCC3)cc1Cl	70251849	RPXQXABAPXDHAN-NSHDSACASA-N	294.782	2.677	0	50	CFAA	
C[C@@H]1c2ccccc2CN1C(=O)[C@]12CCC[C@H]1NCC2	876670107	GLRMTTGKBJSUOX-VMGRFDJRSA-N	270.376	2.622	0	50	CFAA	
O=C(c1ccns1)N1CC[C@@H]1c1ccc(F)cc1	1632396556	RSINURRTJMOKOX-LLVKDONJSA-N	262.309	2.869	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(O)cc(F)c2C1	1536220158	UIWRHRHYVOSLDK-UHFFFAOYSA-N	267.300	2.825	0	50	CFAA	
Cc1ccc2nc(SCC(=O)NC3CCC3)[nH]c2c1	1875322943	PHOLTTXHTNPSCZ-UHFFFAOYSA-N	275.377	2.632	0	50	CFAA	
CC(C)c1nnc(N[C@H]2CCCN3CCC[C@@H]23)s1	1772813350	XUXNMOQUHNWFBN-QWRGUYRKSA-N	266.414	2.700	0	50	CFAA	
Cc1ccc(OC[C@H](O)CNC2CCCC2)cc1C	5050828	IOPMSOCYEHUKKP-OAHLLOKOSA-N	263.381	2.575	0	50	CFAA	
CN(C)c1ncccc1CNCc1cccc2cccnc12	15070317	CUEIJULDRGMZNO-UHFFFAOYSA-N	292.386	2.986	0	50	CFAA	
Cc1cc(N2C[C@H]3C[C@H](O)C[C@H]3C2)c2cc(F)ccc2n1	1857686966	LDZXLHALMIFXMH-IMRBUKKESA-N	286.350	2.889	0	50	CFAA	
O=C(O)c1ccn(COc2cccc(C(F)(F)F)c2)n1	2535534	KTFHHDVKSKICRK-UHFFFAOYSA-N	286.209	2.637	0	50	CFAA	in-vitro
Cc1c(NC(=O)C2(CN)CCCC2)cnn1CCC(C)C	423824384	JKHVLYSFBQZIAH-UHFFFAOYSA-N	292.427	2.695	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)c2ccoc2C2CC2)cc1	344240741	SERSDWSSFOYQKO-UHFFFAOYSA-N	284.315	2.769	0	50	CFAA	
COc1cccc(Cc2nc(O)c3c(n2)CC[C@H](C)C3)c1	1776004041	LSWWJKLECPQFPQ-NSHDSACASA-N	284.359	2.906	0	50	CFAA	
C[C@@H]1CN(CCC(=O)Nc2ccccc2Cl)C[C@@H](C)O1	19841545	ZYEQBWIZWOSDMQ-VXGBXAGGSA-N	296.798	2.778	0	50	CFAA	
CCc1nc(C)cc(NCCC23CCCN2CCC3)n1	65461019	IDKAFSSBXYTMDW-UHFFFAOYSA-N	274.412	2.778	0	50	CFAA	
COc1ccc(OC)c([C@H]2NC(=O)c3ccccc3N2)c1	113980	YPOYKSUHSTWRFF-OAHLLOKOSA-N	284.315	2.558	0	50	CFAA	
CC(C)[C@H]1CCCN(C[C@H](O)c2ccccn2)CC1	851773596	WVOUFLIAFWWARZ-HOCLYGCPSA-N	262.397	2.873	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1ccoc1C	45644	KYWMKPQHDFTYPP-UHFFFAOYSA-N	259.261	2.627	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@H]1c1ccccc1	433917	QAEXEQRCFCBJSZ-GJZGRUSLSA-N	295.338	2.835	0	50	CFAA	
COc1ccc(CNC(=O)c2cccc(F)c2)cc1	446391	UKBTVSSPPFRFRB-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	
COc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1	614230	LNKTZTVKFZQJGM-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1nnc(C2CC2)s1	2486464	LBYGMDGODHHRHO-UHFFFAOYSA-N	278.337	2.527	0	50	CFAA	
C[C@@H](NC(=O)C(=O)Nc1ccc(F)cc1)c1ccccc1	2898164	LNRXNHJHFJNTMP-LLVKDONJSA-N	286.306	2.642	0	50	CFAA	
CCCOc1cccc(C(=O)NCc2ccco2)c1	4750550	ZZORLVQONSKTLT-UHFFFAOYSA-N	259.305	2.998	0	50	CFAA	
Cc1ccc(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1	6805708	VQRQRYAAKUZQBX-HNNXBMFYSA-N	296.326	2.723	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)C[C@@H](C)c1cnn(C)c1	411746947	IXUQLRFKEKGRMX-GFCCVEGCSA-N	299.374	2.512	0	50	CFAA	
CCCCOc1cccc(-c2nc(N)nc3[nH]ncc23)c1	102539109	RWSIJYSZMLOVFP-UHFFFAOYSA-N	283.335	2.781	0	50	CFAA	
Cc1cccc(-n2cnnc2CN2CCCCC2)c1	67787536	ALWYNSUYTOCYJW-UHFFFAOYSA-N	256.353	2.562	0	50	CFAA	
CC[C@@H](CNC1CCN(C)CC1)Cc1ccccc1	65382887	HRQZRRWCVAUMRK-OAHLLOKOSA-N	260.425	2.939	0	50	CFAA	
COc1cc(OC)cc(-c2nc(-c3cccnc3)no2)c1	376084	HWIMAQBDXXNDNZ-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
C[C@@H]1CCc2onc(C(=O)NC3CCCCC3)c2C1	2803387	HFVDKHDCAUQBIZ-SNVBAGLBSA-N	262.353	2.862	0	50	CFAA	
C[C@](O)(CS(=O)(=O)Cc1ccccc1)c1ccccc1	3135078	GVCDQCOBXVFDJU-INIZCTEOSA-N	290.384	2.509	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC([C@H](O)c2ccccn2)CC1	35287592	ZBGSOLUUAGLZRE-AWEZNQCLSA-N	292.379	2.762	0	50	CFAA	
CCCc1cc(N(C)Cc2cnn(CC)c2)n2nccc2n1	72169656	DSCZZYDZGPGYLR-UHFFFAOYSA-N	298.394	2.535	0	50	CFAA	
CCc1csc(=NCc2noc3ccccc23)[nH]1	357661593	NLPNLXHVQJEBPK-UHFFFAOYSA-N	259.334	2.881	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nccc(Cl)c1C=O	39961338	QWVXQYZWGQFXPU-UHFFFAOYSA-N	256.689	2.895	0	50	CFAA	
COC(C)(C)CNC(=O)c1ccc(CCC(C)(C)O)cc1	72478228	IQCSGULRVKFJOG-UHFFFAOYSA-N	293.407	2.545	0	50	CFAA	
C[C@H]1CN(Cc2ccc(CCC(C)(C)O)cc2)C[C@@H](C)O1	72428790	CYZKAWAUBLWHPO-GASCZTMLSA-N	291.435	2.999	0	50	CFAA	
Cc1cnccc1CNC(=O)CO[C@H]1CCCC[C@H]1C	331154777	KDMCUAXZCWCDNI-DOMZBBRYSA-N	276.380	2.602	0	50	CFAA	
Cc1occc1C(=O)NC[C@@H]1OCCc2ccccc21	216546999	LMTHTBBSBFUECS-HNNXBMFYSA-N	271.316	2.632	0	50	CFAA	
COc1ccc(CC[C@H](C)N2CCC[C@H](CO)C2)cc1	42969102	OZBWKDNYLWENKI-HOCLYGCPSA-N	277.408	2.721	0	50	CFAA	
COc1cc(OC)cc(C(=O)Nc2ccc3nc[nH]c3c2)c1	40267337	PPFQNGWRJOXCLA-UHFFFAOYSA-N	297.314	2.832	0	50	CFAA	
CC1(C)CN(c2cc[nH]c(=N)n2)C[C@@H]1c1ccccc1	426433662	OEJVYGGIBVIGKN-CYBMUJFWSA-N	268.364	2.519	0	50	CFAA	
CSc1ccccc1C[C@@H]1CCCS(=O)(=O)C1	82127192	FZPQYKQXFIMFTN-NSHDSACASA-N	270.419	2.776	0	50	CFAA	
CN(CCC[C@H]1CCCO1)C(=O)c1nc2ccccc2[nH]1	426444389	CPJWRPCPHUAJLA-LBPRGKRZSA-N	287.363	2.594	0	50	CFAA	
Nc1nc2cc(C=O)cc(OCc3ccccc3)c2o1	228902890	GGJCAONPFGOFOS-UHFFFAOYSA-N	268.272	2.802	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239305987	GGXJJEQPCDDEBZ-IGQOVBAYSA-N	285.343	2.765	0	50	CFAA	
COc1nn(C)c(C)c1NC(=O)NCCC1=CCCCC1	96153037	QJLUWEUHFOVJDO-UHFFFAOYSA-N	292.383	2.749	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)C1	248275635	YHBNGABQSWHMIT-LUKYLMHMSA-N	290.451	2.779	0	50	CFAA	
Cc1ccc2nc(CN3CC(N4CCCC[C@H]4C)C3)[nH]c2c1	244691715	JHYKSOZYIJFTBV-CQSZACIVSA-N	298.434	2.930	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1noc(-c2ccco2)n1	252495924	PDOYKBXMDNEZHT-UHFFFAOYSA-N	288.307	2.566	0	50	CFAA	
COC(=O)C1=C(C(=O)OC)[C@H](C)C2=C([C@H]3CC[C@H]2C3)[C@H]1C	254625320	SVOKJQCCJCWROF-ZNSHCXBVSA-N	290.359	2.641	0	50	CFAA	
CCNC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1	534579001	GWMALWNJQZRCJN-UHFFFAOYSA-N	269.300	2.802	0	50	CFAA	
O=C(O)c1cccc(-c2cnn([C@@H]3CCCCO3)c2)c1	534639467	BGIRJUZOFRCUSB-AWEZNQCLSA-N	272.304	2.947	0	50	CFAA	
CCc1cccc(NC(=O)c2ncc(F)cc2F)n1	1940195184	IREAOOXISFFCMS-UHFFFAOYSA-N	263.247	2.570	0	50	CFAA	
CNC(=O)NCCc1ccccc1OCCC(C)C	584888250	SQBAFIKDSZUEBW-UHFFFAOYSA-N	264.369	2.583	0	50	CFAA	
O=C(c1ccncc1Cl)N1C[C@H]2CC[C@H](C2)C1	584901053	IHTFINMBEXGWSM-AOOOYVTPSA-N	250.729	2.607	0	50	CFAA	
COc1ccc(OC)c(CC(=O)N2C[C@H]3CC[C@H](C3)C2)c1	670437216	BBDJSPJGLOUMMU-BETUJISGSA-N	289.375	2.505	0	50	CFAA	
CC(C)Cc1nc([C@@H]2CCCCN2)n(CC(F)(F)F)n1	952873839	OZVJSMGWYZLRGI-JTQLQIEISA-N	290.333	2.854	0	50	CFAA	
CS(=O)(=O)c1ccccc1NCCC[C@@H]1CCCCO1	302242001	YFPBKCKKAHJXPE-ZDUSSCGKSA-N	297.420	2.851	0	50	CFAA	
Cc1ccc(CN2C(=O)N[C@@](C)(CC(C)C)C2=O)c(C)n1	185248812	OJCFMQGXGDJNCX-INIZCTEOSA-N	289.379	2.555	0	50	CFAA	
CC[C@H](Cc1ccccc1-c1cnn(C)c1)C(=O)O	584666202	MVKKMURMGSLPJY-LLVKDONJSA-N	258.321	2.740	0	50	CFAA	
Cc1cc(C)cc(C[C@@H](C)NC(=O)Cc2cnc(C)o2)c1	585129470	KUHXEAIISQWOPU-CYBMUJFWSA-N	286.375	2.890	0	50	CFAA	
C[C@H]1[C@H](C)CN1C[C@]12C[C@H]1CN(C(=O)OC(C)(C)C)C2	585116723	GXNVFGXMJMOZLS-DVZHBHJUSA-N	280.412	2.584	0	50	CFAA	
O=C(c1ccc(C2CCC2)cc1)N1CCC(O)CC1	188312691	OJOPDXOZGPLJSV-UHFFFAOYSA-N	259.349	2.551	0	50	CFAA	
c1cc(CN2CCO[C@H](C3CC3)C2)c2cccnc2c1	639061090	MNIKEWMWARQAEF-KRWDZBQOSA-N	268.360	2.846	0	50	CFAA	
CC(C)c1nc(Cn2cc(C3CCCCC3)nn2)no1	656469498	UHUUDBLITWUWMG-UHFFFAOYSA-N	275.356	2.881	0	50	CFAA	
CCc1cnc(CNC(=O)[C@H]2C[C@@H]2C2CCCCC2)[nH]1	1775984937	YCCCFPPCKGJYJL-KGLIPLIRSA-N	275.396	2.805	0	50	CFAA	
O=C(c1ccc2ccccc2c1O)N1C[C@@H]2[C@@H](CF)[C@@H]2C1	1615050214	ZLEYJPGJDPGQAY-QKDCVEJESA-N	285.318	2.833	0	50	CFAA	
CCc1ncnc(NC[C@@H]2CCCN3CCCC[C@H]23)c1F	1506414318	OLMSMERCAMROKN-GXTWGEPZSA-N	292.402	2.855	0	50	CFAA	
C=CC(=O)NC[C@@H](CC)Oc1ccccc1Cl	1120550075	VIUHPHOTIZGYRC-SNVBAGLBSA-N	253.729	2.800	0	50	CFAA	
Brc1cccc(C2[N@]3CCCC[N@@]23)c1	1857524879	WEOMCOBQESZLBJ-KBPBESRZSA-N	253.143	2.774	0	50	CFAA	
CC(C)(C)NCC(=O)NCC12CC3CC(CC(C3)C1)C2	4011500	IFBVJUOBGAOLQH-UHFFFAOYSA-N	278.440	2.707	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)NCc1ccccc1	5378605	ZVZCGNMOQMFVMV-UHFFFAOYSA-N	268.316	2.575	0	50	CFAA	
CN(C)c1ncccc1CNC(=O)Nc1cccc(F)c1	15075197	QHTFCRCDBVHOEN-UHFFFAOYSA-N	288.326	2.608	0	50	CFAA	
COc1ccnc(-c2cccc(-c3cc[nH]n3)c2)n1	19838917	VLHQTWFBWSCOQB-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
COc1cc(/C=C2/SC(=S)N=C2O)cc(OC)c1O	2536873	PCIQZJDFKLRXIO-WEVVVXLNSA-N	297.357	2.739	0	50	CFAA	
CCc1noc([C@@]2(C)CC(c3ccccc3)=NO2)n1	874435510	VTHTYDOSWYFKCO-CQSZACIVSA-N	257.293	2.672	0	50	CFAA	
Cc1cn2c(-c3noc([C@H](O)C4CC4)n3)c(C)nc2s1	1875286600	WXXGBDYDMYMKNS-SNVBAGLBSA-N	290.348	2.506	0	50	CFAA	
CC(C)c1n[nH]cc1C(=O)N[C@@H]1CCC[C@@H]2[C@@H]1C2(F)F	1875299802	WNYSXLJNOKIESZ-MXWKQRLJSA-N	283.322	2.697	0	50	CFAA	
O=C(Nc1cccc(-c2noc([C@H]3CCCO3)n2)c1)C1CC1	1875252822	OCJLPSOGKNLNOP-CYBMUJFWSA-N	299.330	2.937	0	50	CFAA	
CC1=C(C(=O)NCc2nc3ccccc3s2)CCO1	1875278359	SFQLPZPKNGUNCD-UHFFFAOYSA-N	274.345	2.607	0	50	CFAA	
Cc1ncsc1CN[C@@H](C)c1cn2c(n1)CCCC2	888098336	IJLJKIKOFYXIIT-JTQLQIEISA-N	276.409	2.835	0	50	CFAA	
Cc1noc(C)c1NC(=O)c1ccc(CCC(=O)O)cc1	1775996723	FUGQIGQIDGGRCW-UHFFFAOYSA-N	288.303	2.561	0	50	CFAA	
Cc1cc(CNc2ccc(Br)cc2CO)on1	897826788	PLMVFOJZXRMPFY-UHFFFAOYSA-N	297.152	2.850	0	50	CFAA	
CCCNC(=O)c1ccc(Br)c(C)c1	38536961	MLDSLTWBJLWHPU-UHFFFAOYSA-N	256.143	2.897	0	50	CFAA	in-vitro
C[C@H]1CN(C(=O)c2cc(F)c(Cl)cc2Cl)CCN1	155006093	OQUBBZDNNUBMIQ-ZETCQYMHSA-N	291.153	2.566	0	50	CFAA	
CNCC1CCN(C(=O)c2cccc(F)c2Cl)CC1	156482228	ROCBWRNXWQMVFK-UHFFFAOYSA-N	284.762	2.551	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)N1CCC[C@@]2(CCNC2)C1	335270970	VZZKMNMHXYMSTC-HNNXBMFYSA-N	293.798	2.947	0	50	CFAA	
CC(C)OCC1CCN(C[C@@H]2CCCOC2)CC1	821933502	BMNGWKZACLPVLC-HNNXBMFYSA-N	255.402	2.550	0	50	CFAA	
COc1ccc2c(c1)CCN(Cc1c(Cl)n[nH]c1C)C2	2325760844	AZJSMLOZHAVNPK-UHFFFAOYSA-N	291.782	2.938	0	50	CFAA	
O=C(N[C@@H]1CCCc2ncccc21)N1CCCCC1	2325772811	NIFIYVOTRVJAOT-CQSZACIVSA-N	259.353	2.655	0	50	CFAA	
CNc1ccc(CNC(=O)c2n[nH]c3c2CCCCC3)cc1	2325786911	ZAPRXYPHASDUKH-UHFFFAOYSA-N	298.390	2.650	0	50	CFAA	
O=C(O)[C@@H](NC(=S)c1ccccc1)c1ccccc1	2023227	ZIAZSBHCEDOPET-ZDUSSCGKSA-N	271.341	2.778	0	50	CFAA	
OC1CCN(Cc2ccccc2C(F)(F)F)CC1	238111	FEJCVKGMBLBUQR-UHFFFAOYSA-N	259.271	2.662	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NCCc1ccc(F)cc1	292710	QEYYWHAWYAVLKO-LSDHHAIUSA-N	251.345	2.915	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)Cn1cnc2ccccc21	334658	FCXYEURTBBRBKD-AWEZNQCLSA-N	282.343	2.785	0	50	CFAA	
Cc1cc(C)nc(NC(=O)c2ccc(C)c(C)c2)n1	455645	QFKJREDHWFCDPH-UHFFFAOYSA-N	255.321	2.963	0	50	CFAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ncccn1	475906	QTAKFNWNYOCMNQ-SECBINFHSA-N	277.711	2.536	0	50	CFAA	
CO[C@@H](C)Cn1ccnc1-c1ccc(-c2cnn(C)c2)cc1	2356144307	QZUGYSKQZCUBHD-ZDUSSCGKSA-N	296.374	2.986	0	50	CFAA	
Cc1ccc(NC[C@H](O)COc2ccccc2)cc1	3121279	RAOKZCGXGCFFTC-HNNXBMFYSA-N	257.333	2.847	0	50	CFAA	
C[C@@H](NC(=O)CCc1ccccc1)c1ccncc1	4757516	GKVIZKARKHLZKQ-CYBMUJFWSA-N	254.333	2.892	0	50	CFAA	
CCOC(=O)C1CCN(CCOc2cccc(C)c2)CC1	6728798	VFNUFMFVVDFBSQ-UHFFFAOYSA-N	291.391	2.649	0	50	CFAA	
O=C(Nc1cc(F)ccc1F)[C@H]1CCCC[C@H]1C(=O)O	6729863	IDQZCPAQRNUFCK-VHSXEESVSA-N	283.274	2.794	0	50	CFAA	
CCc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)cs1	6741678	QOKIJTRBUJGAOE-UHFFFAOYSA-N	299.359	2.743	0	50	CFAA	
O=C(NC1CCCCC1)c1nc(-c2ccccc2)no1	6747422	RLFNGVFOJVEICI-UHFFFAOYSA-N	271.320	2.799	0	50	CFAA	
CCN(CC)CCN(CC)Cc1cccc(F)c1	22027365	AHCDOLOZNHKASE-UHFFFAOYSA-N	252.377	2.989	0	50	CFAA	
COc1cc(-c2nncn2-c2ccccc2)ccc1O	67694760	SJUMAKCQIPVEIE-UHFFFAOYSA-N	267.288	2.649	0	50	CFAA	
Cc1oc2c(c1C(=O)O)C(=O)C[C@@H](c1ccco1)C2	22127083	FSHLEQMJAXCRJV-MRVPVSSYSA-N	260.245	2.792	0	50	CFAA	
COc1ccc(O[C@@]23CCCN(CC2)C3)c(Cl)c1	67713432	FRGMBUHBLVJKEO-AWEZNQCLSA-N	267.756	2.966	0	50	CFAA	
Cc1cc(C)nc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)n1	408038675	OLFGFNLDQNLNGR-RWMBFGLXSA-N	259.353	2.858	0	50	CFAA	
Cc1nnsc1Cn1cc([C@@H](C)c2ccccc2)nn1	67695138	BUIPGEQXVIYBPD-JTQLQIEISA-N	285.376	2.638	0	50	CFAA	
COc1cccc2ccn(CC(=O)NCc3ccco3)c12	32091204	YWIIRASNCNXOAC-UHFFFAOYSA-N	284.315	2.559	0	50	CFAA	
CCN(CC1CCOCC1)C(=O)c1ccc(Cl)cn1	71760321	VSQXAKUYHCFJED-UHFFFAOYSA-N	282.771	2.624	0	50	CFAA	
CCCN1C[C@H](Nc2nccc(C3CCCC3)n2)CC1=O	71757240	JWKLUFGTSWDOAU-CYBMUJFWSA-N	288.395	2.557	0	50	CFAA	
C[C@@H](CC(=O)O)NC(=O)C1(c2cccc(F)c2)CCCC1	237424986	ITMSYHVCQTWKAC-NSHDSACASA-N	293.338	2.617	0	50	CFAA	
CN1CCC[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1	71376039	DRDTZVQFUXXXKQ-GOEBONIOSA-N	272.392	2.522	0	50	CFAA	
CCC(=O)N1CCC2(CC1)CN(CC(CC)CC)C(=O)O2	77303692	LCDGKHYBAREJKL-UHFFFAOYSA-N	296.411	2.646	0	50	CFAA	
CCc1nc(-c2ccc([C@@H](C)N(C)C)cc2)n(C)n1	426438536	FSVOZLBNQQEBSJ-LLVKDONJSA-N	258.369	2.667	0	50	CFAA	
c1nc(NCC2CC2)cc(N2CCCc3occc3C2)n1	289158473	UGHNSZYGPRYOFG-UHFFFAOYSA-N	284.363	2.844	0	50	CFAA	
CN1C[C@H]2CC[C@@H]1CN(C(=O)c1ccc(Cl)cc1F)C2	91770045	QRSNUYMUIWABOH-ZYHUDNBSSA-N	296.773	2.645	0	50	CFAA	
COc1nccc(C(F)(F)F)c1Br	98181590	GXBUJGSVYQQGIM-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)c1ccnc(C(F)(F)F)n1	91626250	HMIPLANZWAJIMD-SNVBAGLBSA-N	289.301	2.891	0	50	CFAA	
c1ccc2c(-c3nc4c([nH]3)CCNC4)csc2c1	97529037	XZMMMAKTCKGNLI-UHFFFAOYSA-N	255.346	2.937	0	50	CFAA	
CC(C)c1noc(CNc2ccccc2-n2cccn2)n1	298871331	RCOFMNOIPDCWBV-UHFFFAOYSA-N	283.335	2.991	0	50	CFAA	
C[C@@H](NC(=O)CCc1cc(Cl)cs1)[C@@H](C)C(=O)O	263420793	IUKVJSLBXZHCGO-HTQZYQBOSA-N	289.784	2.560	0	50	CFAA	
CCCCCCNC(=O)N1CCC[C@@H](c2ccncn2)C1	373864211	FBNMQSCWWWGIQM-CQSZACIVSA-N	290.411	2.946	0	50	CFAA	
Cc1cccc2cc(CNC[C@@H]3CCCO3)c(N(C)C)nc12	299778783	QTVHLWCIOHUHRO-INIZCTEOSA-N	299.418	2.878	0	50	CFAA	
Fc1cccc(OC[C@@H]2CCCN(Cc3cc[nH]n3)C2)c1	670452939	WGATUTKQEKQGRJ-CYBMUJFWSA-N	289.354	2.840	0	50	CFAA	
CCOCCCNC(=S)Nc1ccc(F)cc1	2784446	DUIMNVSWPKSHOG-UHFFFAOYSA-N	256.346	2.539	0	50	CFAA	
O=C(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1	16623054	IFOZILWRLJVHRG-UHFFFAOYSA-N	293.798	2.678	0	50	CFAA	
CC(C)(C)N1C(=O)c2ccc(Br)cc2[C@@H]1O	65337209	VAUUWFDGCFIPDZ-NSHDSACASA-N	284.153	2.694	0	50	CFAA	in-vitro
CC[C@H](N[C@H]1CCN(C(=O)OC(C)(C)C)C1)[C@@H]1CCCO1	221716077	JYYNKKXZFLITAG-IHRRRGAJSA-N	298.427	2.543	0	50	CFAA	
Cc1cccc(NC(=O)Nc2ccn(CC(F)(F)F)n2)n1	170612220	ZFURWDUQZRVRCG-UHFFFAOYSA-N	299.256	2.793	0	50	CFAA	
CN(CCOc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C	701933302	GYDOEOJULNJMSL-UHFFFAOYSA-N	295.335	2.631	0	50	CFAA	
Cc1cc(C)c2c(c1)CCN(C(=O)CCc1cncn1C)C2	194038120	CBSWHBYIHJMOBH-UHFFFAOYSA-N	297.402	2.554	0	50	CFAA	
CCO[C@H](CNC(=O)N1CCCC1)c1ccccc1	194042822	UREYNSLVHGZJRI-CQSZACIVSA-N	262.353	2.570	0	50	CFAA	
CS[C@H](C)Cc1nc(-c2ccc3cncn3c2)no1	585120367	JZAOLUGTHKCOJU-SECBINFHSA-N	274.349	2.678	0	50	CFAA	
Cc1ccsc1CNC1CSCCSC1	1506422726	CUVMGNHSOBWXKF-UHFFFAOYSA-N	259.465	2.995	0	50	CFAA	
CC[C@@H]1COCc2nnc(COc3ccccc3Cl)n21	1772815885	BBAMVEIMPGGCBW-SNVBAGLBSA-N	293.754	2.992	0	50	CFAA	
COc1ccccc1NC(=O)CSc1cc(C)ncn1	12016651	AWFRYEFGSNZOMD-UHFFFAOYSA-N	289.360	2.524	0	50	CFAA	
CN1C(=S)N(c2ccccc2)[C@](C)(O)CC1(C)C	5295575	PLYDSDMSHQXHFA-CQSZACIVSA-N	264.394	2.601	0	50	CFAA	
Cc1ccc(C)c(O[C@H](C)C(=O)NCc2ccncc2)c1	13710443	XSGRVEPICUNHSV-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1c(F)cccc1F	16577269	QEYUYZOVYYDOJP-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
CON(C)C(=O)c1cccc(SC(F)(F)F)c1	169809097	GYNLWCLIWIJDPC-UHFFFAOYSA-N	265.256	2.932	0	50	CFAA	
Cc1cc(C)c(C(=O)NCC2(CC(C)C)CCC2)c(=O)[nH]1	151376314	RVFYACOCFCRVLR-UHFFFAOYSA-N	290.407	2.938	0	50	CFAA	
CC1(C)CC[C@H](N2CCC(c3cc[nH]c(=N)n3)CC2)C1	1857710580	FJMNMGGPHSDWDU-ZDUSSCGKSA-N	274.412	2.647	0	50	CFAA	
Cc1nccc(-c2ccc([C@H]3CNC(=O)C3)cc2)c1C	1875244822	WFJUEGALMRSXJV-OAHLLOKOSA-N	266.344	2.969	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(F)c1	241326113	LZIZDXSTQPOTGR-HONMWMINSA-N	291.322	2.684	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@H]2CO)cccc1-c1ccccn1	133345714	JKEBIAWXIRDWFZ-AWEZNQCLSA-N	296.370	2.654	0	50	CFAA	
C[C@@](CO)(CNC(=O)CC1CCCC1)Cc1ccccc1	252484376	FUYPPWDAUHSZJO-SFHVURJKSA-N	289.419	2.924	0	50	CFAA	
CC(C)OCCCC(=O)Nc1ccc2[nH]c(=O)sc2c1	252485497	GWUOFCHXQNDRAU-UHFFFAOYSA-N	294.376	2.733	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@@H]1CO)c1cc2ccccc2o1	154059111	BVHYWVCZGQUDJO-DGCLKSJQSA-N	273.332	2.520	0	50	CFAA	
COCc1nc(C)cc(N[C@H](C2CC2)[C@H]2CCCCO2)n1	585091300	ZCCMYCKFEJDRJZ-CZUORRHYSA-N	291.395	2.691	0	50	CFAA	
COCc1nc(CN2CCC[C@H]2c2ccon2)cs1	1875276454	LLYNZBSBXRYNLJ-LBPRGKRZSA-N	279.365	2.615	0	50	CFAA	
CCCN(C)C[C@H]1CCN(c2nccc3ncccc23)C1	1875273817	NPZHNGYOPQDCDM-CQSZACIVSA-N	284.407	2.798	0	50	CFAA	
C=CC(=O)N(CC1CC1)C[C@@H](C)c1nc(C)cs1	1875374155	COOVLAYYEKAMSD-SNVBAGLBSA-N	264.394	2.980	0	50	CFAA	
CC[C@H](C)[C@@H](CO)N[C@@H](C)Cc1ccccc1F	32598353	JGTSOQPIOLOPRK-SLEUVZQESA-N	253.361	2.753	0	50	CFAA	
OC[C@]12C[C@@H]1CN(c1ncc(C(F)(F)F)cc1Cl)C2	782403692	RCTIHJIZHLVRDH-LDYMZIIASA-N	292.688	2.572	0	50	CFAA	
Cc1ccc(NC(=O)C[C@@H]2CC(C)(C)OC2=O)cc1	174706	OBOVUHUGIXKIQO-LLVKDONJSA-N	261.321	2.665	0	50	CFAA	
O=C(c1ccccc1)N1CCN(c2ccc(F)cc2)CC1	196128	RXVRKVFNZQGAEF-UHFFFAOYSA-N	284.334	2.788	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(OCC)cc2)C1	237691	MQGQVPXXDSPQIX-OAHLLOKOSA-N	291.391	2.860	0	50	CFAA	
CC(=O)c1cccc(NC(=S)NCc2cccnc2)c1	610446	KWXJBXKMZFDFJU-UHFFFAOYSA-N	285.372	2.771	0	50	CFAA	
COc1cc2c(cc1-c1ccnn1C(C)C)OCO2	2356158594	QHTBDUINCYOIRM-UHFFFAOYSA-N	260.293	2.868	0	50	CFAA	
COc1cccc(-c2c(C)nn3cccnc23)c1F	2356168061	NWUXKHVQFKZDMR-UHFFFAOYSA-N	257.268	2.852	0	50	CFAA	
CN1CCC[C@H](OC(=O)c2ccc(Br)cc2)C1	4898900	FPMRLLRMQAZJHO-LBPRGKRZSA-N	298.180	2.700	0	50	CFAA	
CCN1CCN(C(=S)Nc2ccccc2Cl)CC1	8671557	FPABHTSDGVPKCF-UHFFFAOYSA-N	283.828	2.674	0	50	CFAA	
COc1ccc(Br)cc1[C@@H]1NCCS1	53993695	DAMNTCVNVMDBSU-SNVBAGLBSA-N	274.183	2.793	0	50	CFAA	
CC(C)CCC[C@@H]1CN(C(=O)C2CCC2)CCO1	65387844	YCXRLUQWQYBIPD-CQSZACIVSA-N	253.386	2.840	0	50	CFAA	
COC[C@H](C)Nc1cc(C)c2cccc(OC)c2n1	23550190	XFEDYWUUWJLMAQ-NSHDSACASA-N	260.337	2.999	0	50	CFAA	
CC(C)=CC(=O)N(Cc1ccncc1)Cc1ccncc1	67676977	UOIQRVXEKMEIFF-UHFFFAOYSA-N	281.359	2.972	0	50	CFAA	
C[C@@H](O)c1nc2cc(-n3cnc4ccccc43)ccc2[nH]1	67673537	UCCZFZLPJWAYHV-SNVBAGLBSA-N	278.315	2.955	0	50	CFAA	
CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	28580366	QRVUUTWRCYFFMF-UHFFFAOYSA-N	265.309	2.651	0	50	CFAA	
CSCC[C@H]1CC(=O)Nc2c1c(C(C)(C)C)nn2C	65492797	GMANQJKLBXQGKA-VIFPVBQESA-N	281.425	2.897	0	50	CFAA	
Cc1ccc(-n2ccnc2-c2ccc(C(N)=O)cc2)cc1	67885107	AECUDZDXJATYJN-UHFFFAOYSA-N	277.327	2.947	0	50	CFAA	
CCc1ccc(CN(C)Cc2[nH]c(CC)nc2C)nc1	65384748	QOXJWVDXIFQSSE-UHFFFAOYSA-N	272.396	2.870	0	50	CFAA	
CCCCCc1nnc(NC(=O)c2cn(C)nc2C)s1	113012681	YDITVWLFNWFHKP-UHFFFAOYSA-N	293.396	2.565	0	50	CFAA	
CNC(=O)Cc1ccc(-c2ccc(-n3cccn3)cc2)cc1	65407899	QHJZWULDXUVITR-UHFFFAOYSA-N	291.354	2.828	0	50	CFAA	
c1cnn(-c2ccc(CN3CCCN4CCC[C@H]4C3)cc2)c1	64570683	XAAAUQAQBBOJPX-SFHVURJKSA-N	296.418	2.542	0	50	CFAA	
C=Cc1ccc(C(=O)NCC[C@@H]2CCCN(C)C2)cc1	67690570	CLEZHQATEZTUMV-HNNXBMFYSA-N	272.392	2.791	0	50	CFAA	
COc1ccc(CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1	29294	SZJZJQFJTZAJDI-STQMWFEESA-N	261.365	2.742	0	50	CFAA	
CC[C@H](Nc1ccc(Cl)c(NC(C)=O)c1)C(=O)OC	252495699	OWOLALOTJVUSRM-NSHDSACASA-N	284.743	2.662	0	50	CFAA	
O=C(Cc1ccncc1)NCc1cc2ccccc2o1	181886777	XHRCNGVEYUWABX-UHFFFAOYSA-N	266.300	2.687	0	50	CFAA	
CCOC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1	2534333	DBBUGUWOCNGNQM-UHFFFAOYSA-N	296.676	2.996	0	50	CFAA	
CC(C)n1cncc1CNC[C@@H]1CCOC2(CCC2)C1	424171750	JJFWTDIRYRLFJB-CQSZACIVSA-N	277.412	2.903	0	50	CFAA	
C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1[C@@H]1C=CCCC1	229604833	OZHJEQNXOYHBRT-UMVBOHGHSA-N	270.376	2.963	0	50	CFAA	
Fc1ccc(CN2CC(N3CCCCC3)C2)c(F)c1F	215925762	CMZURHAFDFYNCG-UHFFFAOYSA-N	284.325	2.774	0	50	CFAA	
C[C@@H]1CCC[C@@H](C(=O)NCc2ccnc(-n3ccnc3)c2)C1	155425116	OLHSNHGSBFASED-UKRRQHHQSA-N	298.390	2.710	0	50	CFAA	
COc1cccc(C2=CCN(Cc3c[nH]cn3)CC2)c1	253417515	LPDIEXCFCIBEGD-UHFFFAOYSA-N	269.348	2.708	0	50	CFAA	
Cc1nc(=O)c(Cl)c(-c2cccc3cccnc23)[nH]1	215385617	YMPGWCNVWGKEFD-UHFFFAOYSA-N	271.707	2.947	0	50	CFAA	
C/C=C(\C)C(=O)N[C@H](c1ccccc1)[C@H](C)C(=O)O	254557855	FLRLDOVIXLYSSG-IQNCIHRNSA-N	261.321	2.531	0	50	CFAA	
CCn1nc(C)c(NC(=O)c2ccc3c(c2)ncn3C)c1C	131150090	ACNNAKMECVVFAS-UHFFFAOYSA-N	297.362	2.659	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1cccc(Cl)c1)CC(=O)N2	72117446	FXMDJISBLDDYQO-NSHDSACASA-N	275.739	2.856	0	50	CFAA	
CCc1[nH][nH]c(=NC(=O)c2occc2C(C)C)c1C	330715859	TWSIHMOOHRQIGA-UHFFFAOYSA-N	261.325	2.671	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2ccccc2F)c1C	37987429	UJPPTRTUAMPKOB-UHFFFAOYSA-N	286.306	2.746	0	50	CFAA	
N=C(O)[C@H]1CCCN1c1nc(C2CCCC2)ns1	333480463	BZYXLOOSSBASGW-SECBINFHSA-N	266.370	2.700	0	50	CFAA	
COc1ccc(Cc2noc([C@@H]3OCC[C@H]3C)n2)cc1	128731740	CGQJTNWSZYDOAD-QMTHXVAHSA-N	274.320	2.767	0	50	CFAA	
CCc1nsc(N2CCCC[C@@H]2[C@H]2CCC[C@H]2O)n1	450676781	FTLAHFVAOOSFHE-IJLUTSLNSA-N	281.425	2.620	0	50	CFAA	
Cc1cnn([C@H]2CCN(Cc3ccc4cn[nH]c4c3)C2)c1	290866074	JYFMUVARQBLQER-HNNXBMFYSA-N	281.363	2.515	0	50	CFAA	
c1cn(Cc2ccc(-c3ccc4c(c3)OCCO4)nc2)cn1	426683804	LOBGBGVELCHUDR-UHFFFAOYSA-N	293.326	2.765	0	50	CFAA	
CNC[C@H]1CCN(C(=O)C[C@H](C)c2ccccc2C)C1	178975399	ZFJBDQVMXLJAKG-LSDHHAIUSA-N	274.408	2.557	0	50	CFAA	
Cc1cnc(NCC[C@@H]2CCCN3CCCC[C@H]23)nc1	95359756	QHTYRYHPVYJJGE-LSDHHAIUSA-N	274.412	2.852	0	50	CFAA	
Cc1ccnc(SCCC(=O)OC(C)(C)C)n1	161498517	KCUUYHIXLLKBIP-UHFFFAOYSA-N	254.355	2.609	0	50	CFAA	
CCC(C)(CC)NC(=O)N1CCC[C@@H](c2ccncn2)C1	426589954	JQORQWDHBSMMIA-CYBMUJFWSA-N	290.411	2.944	0	50	CFAA	
COc1c(C)cc(NC(=O)N2CCCC[C@H]2CO)cc1C	96160180	CBPHSDDNHWXMFL-AWEZNQCLSA-N	292.379	2.691	0	50	CFAA	
CCN(C)C(C)(C)CNC(=O)c1ccc(O)c(Cl)c1	244659750	HIBGKMDNNQPEAG-UHFFFAOYSA-N	284.787	2.506	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2cncc(F)c2)s1	534671590	NVZNNONOXQFEPE-UHFFFAOYSA-N	293.367	2.868	0	50	CFAA	
CCO[C@H]1COC[C@@H]1NC(=O)Nc1ccc(C)cc1Cl	299784976	PQQCBSKPKHRYPE-STQMWFEESA-N	298.770	2.574	0	50	CFAA	
COCCC(=O)N[C@H]1CCC[C@H]1Cc1ccc(F)cc1	299767738	KEVGZUBGNQOJSU-ZFWWWQNUSA-N	279.355	2.690	0	50	CFAA	
c1ccc(CNCc2ccc(O[C@H]3CCOC3)cc2)nc1	299796066	MRYRQPFDDXPFAQ-KRWDZBQOSA-N	284.359	2.539	0	50	CFAA	
COc1ccc(Cl)cc1-n1ncnc1[C@@H](C)OC	824258712	UICJILBYAIEHNM-MRVPVSSYSA-N	267.716	2.637	0	50	CFAA	
CCC1(CO)CCN([C@@H]2CCN(c3ccccc3)C2)CC1	584902420	BHAZWVRASGDSSB-QGZVFWFLSA-N	288.435	2.750	0	50	CFAA	
COc1ccc(Cn2nc(CCSC)nc2C)cc1	670459222	RNPMMDXIVOXXGM-UHFFFAOYSA-N	277.393	2.549	0	50	CFAA	
CCc1onc(-c2cccnc2Cl)c1C(=O)O	675057338	BWEBTURONQMCMG-UHFFFAOYSA-N	252.657	2.651	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@H]2CC[C@H](N)C2)c2ccccc21	241816031	SEYNXLNEMBNXNQ-AGIUHOORSA-N	258.365	2.654	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)NC[C@@H](O)c1cncs1	1455746876	WFHIXEZSDRRMBE-IJLUTSLNSA-N	282.409	2.509	0	50	CFAA	
CC(=O)Oc1ccc2ncc(Br)cc2c1	71789970	ZXPMRDCMTBPCLA-UHFFFAOYSA-N	266.094	2.923	0	50	CFAA	in-vitro
CC(C)N(C)C[C@H](C)NCc1ccccc1-n1ccnc1	952873245	XRIOVTWEONRNDO-HNNXBMFYSA-N	286.423	2.691	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1oc(C)nc1C	952969020	QFLUUUYCCJYWPY-ZDUSSCGKSA-N	273.336	2.910	0	50	CFAA	
CCC1(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]2C2CCCCC2)CC1	408491377	GZVYTSHVQIJUEK-CHWSQXEVSA-N	299.436	2.591	0	50	CFAA	
Cc1ccc(F)cc1/C=C/c1nc2cnccc2c(=O)[nH]1	170592859	BXXWVDOYDXTTGD-HWKANZROSA-N	281.290	2.936	0	50	CFAA	
Cc1ncsc1C(=O)Oc1ccc2c(c1)NC(=O)CC2	186741513	VCISRJHTSCGZPB-UHFFFAOYSA-N	288.328	2.555	0	50	CFAA	
O=S(=O)(c1ccco1)N1Cc2ccccc2C2(CC2)C1	188861139	IUNYLXABHSHPQV-UHFFFAOYSA-N	289.356	2.516	0	50	CFAA	
C[C@H](O)C(=O)NC(C)(C)Cc1ccc(C(F)(F)F)cc1	189603276	YIIAOSNPQLEYAN-VIFPVBQESA-N	289.297	2.524	0	50	CFAA	
Cc1ccn(C)c1C(=O)Nc1cc(C2CCCC2)[nH]n1	189833250	XWNCYBNVQRWROJ-UHFFFAOYSA-N	272.352	2.967	0	50	CFAA	
CC[C@H](NCc1cc(C)no1)c1nnc2n1CCCCC2	661938938	ULJUPBQHCRWWAU-ZDUSSCGKSA-N	289.383	2.542	0	50	CFAA	
COc1ccccc1CNCc1c(Cl)n[nH]c1C	585116718	GTFJNPHSIGZPSF-UHFFFAOYSA-N	265.744	2.670	0	50	CFAA	
O=C(O)Cc1cccc(C(=O)NC[C@@H]2CCC[C@@H](F)C2)c1	1615046381	BIDDLEBIAIDZCR-TZMCWYRMSA-N	293.338	2.572	0	50	CFAA	
Cc1noc(C)c1NC(=O)[C@@H]1CCc2ccc(F)cc2O1	1615631155	QRBODJUOBMHIPG-LBPRGKRZSA-N	290.294	2.763	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)N2CCCCC2)cc1	912237	VOGOJMQWXLVYNE-UHFFFAOYSA-N	261.325	2.663	0	50	CFAA	
O=C(N[C@H]1CCc2ccccc2C1)c1ccncc1F	226215021	GODWAFJFBOMFLZ-ZDUSSCGKSA-N	270.307	2.508	0	50	CFAA	
OC1([C@@H](n2cccc2)n2nnc3ccccc32)CCCCC1	5520993	YFXFMMODSGFWNX-INIZCTEOSA-N	296.374	2.975	0	50	CFAA	
Clc1cc(I)cc2[nH]ncc12	14984040	FACZQDQCLWJVRB-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)NC)c2ccccc12	16448810	QUOVUWQRYNAEPD-UHFFFAOYSA-N	279.361	2.537	0	50	CFAA	
O[C@H](COC1CCCCC1)CN1CCc2ccccc2C1	16576907	VIKHUBRGROKZIG-KRWDZBQOSA-N	289.419	2.755	0	50	CFAA	
O=C(Cc1noc(Cc2ccccc2)n1)Nc1ccccc1	16578456	WHBXZHXBERWDBL-UHFFFAOYSA-N	293.326	2.842	0	50	CFAA	
O=C1Nc2ccccc2[C@@]12NCCc1c2[nH]c2ccccc12	19851271	ICRRYXOCBMBKIC-SFHVURJKSA-N	289.338	2.509	0	50	CFAA	biogenic
COCCc1noc(-c2nc(-c3ccccc3)[nH]c2C)n1	19867667	FYGAWIXQLJJJGT-UHFFFAOYSA-N	284.319	2.624	0	50	CFAA	
Nc1c2c(nc3c1cnn3-c1ccccc1)CCCC2=O	150321293	ARPRNBYNHUUSGX-UHFFFAOYSA-N	278.315	2.522	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1	169618794	FRLGWGSXOODHAI-VQISRLSMSA-N	285.343	2.815	0	50	CFAA	
O=C1OC(c2ccccc2F)=N/C1=C\c1cccnc1	4507447	QQXOJWTVEKYXDQ-JYRVWZFOSA-N	268.247	2.565	0	50	CFAA	
O=C(c1cnc(O)c2ccccc12)N1CCC[C@@H](F)C1	569467724	MBPYZTVFHWAETM-SNVBAGLBSA-N	274.295	2.515	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)O)CCN1C(=O)c1cccc(Cl)c1	235598821	QDNOFDMWNWTXKQ-ONGXEEELSA-N	281.739	2.665	0	50	CFAA	
CC(=O)Oc1ccc2cc(-c3ccccn3)c(=O)oc2c1	11865313	JGKUKHMUQZYBJS-UHFFFAOYSA-N	281.267	2.780	0	50	CFAA	biogenic
Cc1cnccc1CCNC(=O)[C@H]1C[C@@H]1c1ccccc1	131326378	UNUKXAXTRXSQLV-SJORKVTESA-N	280.371	2.852	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)n2C)C1	134042507	FNAOCPGAYIGZIK-HNNXBMFYSA-N	297.402	2.516	0	50	CFAA	
Cn1ccnc1[C@@H]1CCN(C(=O)CCC2CCCC2)C1	364055335	JAHZALQBKJLMBG-CQSZACIVSA-N	275.396	2.706	0	50	CFAA	
CCNc1nnc(SCc2cnc3ccccn23)s1	155914780	LJDSEVBRIBYKQQ-UHFFFAOYSA-N	291.405	2.910	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)CN(c2cncc(-c3ccccc3)n2)C1	263198884	MEMGIFFDMHTXEE-OCCSQVGLSA-N	297.358	2.691	0	50	CFAA	
CCn1nncc1CN1CC(C)(C)[C@@H]1c1ccccc1	952887463	POTPNIRIBXUTKH-HNNXBMFYSA-N	270.380	2.881	0	50	CFAA	
Cc1noc([C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)n1	1875340340	WKFTYWAKIUHPCF-ZDUSSCGKSA-N	299.330	2.761	0	50	CFAA	
CC1(C)CN(Cc2coc(-c3ccccc3)n2)C[C@H]1O	279703749	HFEJLEMGUDYTQY-CQSZACIVSA-N	272.348	2.544	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C[C@H]2CCCCO2)on1	336397964	BBVHRFHTVFUUIU-OLZOCXBDSA-N	250.342	2.689	0	50	CFAA	
C[C@H](CN1CCOCC1)NCc1ccc2sccc2c1	386216080	IQZYNXCZAWTPAZ-CYBMUJFWSA-N	290.432	2.712	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)Nc1ncccc1C	4744828	LXQCDQUVXJCSKD-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
Cc1nnc(C)c2c(C)n(-c3ccc4c(c3)OCCO4)nc12	12388956	YCKBFAYZIMTKBU-UHFFFAOYSA-N	296.330	2.512	0	50	CFAA	
CC(C)n1cc(NC(=O)c2cc3ccccc3n2C)nn1	2325781788	LRHYFVKSGWSDQV-UHFFFAOYSA-N	283.335	2.603	0	50	CFAA	
C[C@]1(CC(=O)N=c2cc[nH]c3ccsc23)C[C@H]1F	2325805796	ZMTBQMITPPJGMD-ZWNOBZJWSA-N	264.325	2.795	0	50	CFAA	
Cc1cc(F)cc(CN=c2cc(CC3CC3)nc[nH]2)c1	2325869478	PNQBVSDIDRSQGN-UHFFFAOYSA-N	271.339	2.911	0	50	CFAA	
O=S(=O)(Cc1ccccc1)c1nc2ccccc2[nH]1	186914	CCNODZZYRVNSFO-UHFFFAOYSA-N	272.329	2.537	0	50	CFAA	
Cc1nnc2c(N3CCCC[C@@H]3C)nc3ccccc3n12	309576	FFWODDACNMJENP-NSHDSACASA-N	281.363	2.965	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@H](Cc3ccccc3)C2=O)n1	312444	PATQIIQBBQWPEL-AWEZNQCLSA-N	280.327	2.512	0	50	CFAA	
Cc1cccc(OCCn2c(CO)nc3ccccc32)c1	317749	LJIYQCJXURLWRL-UHFFFAOYSA-N	282.343	2.916	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCC1	325691	QMOGOFFJCXRCAT-UHFFFAOYSA-N	289.301	2.613	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)Nc1cnccn1	399173	HLEZAEWHAQFDAK-UHFFFAOYSA-N	278.699	2.783	0	50	CFAA	
COc1ccccc1-n1nnnc1SCc1ccccc1	420632	MGKRAGDGBHTCTC-UHFFFAOYSA-N	298.371	2.963	0	50	CFAA	
c1cn2c(-c3ccc(-c4cn[nH]c4)cc3)cnc2cn1	2356140117	VADXIEVWEFCGCD-UHFFFAOYSA-N	261.288	2.786	0	50	CFAA	
CC[C@H](C)NC(=O)COc1ccc(Br)cc1	2825500	IAHXBNIERZQASE-VIFPVBQESA-N	286.169	2.743	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1cc(C(C)C)on1	3908826	DVKVEFDWVXSSQH-UHFFFAOYSA-N	288.303	2.837	0	50	CFAA	
CCOC(=O)Nc1cc(Cl)ccc1C(=O)OC	4541699	MRPCAQXAAHVGDJ-UHFFFAOYSA-N	257.673	2.695	0	50	CFAA	
C[C@H](NC(=O)C(=O)N[C@@H]1CCCC[C@H]1C)c1ccccc1	4682280	WPKHSWYHLNRDJJ-VNHYZAJKSA-N	288.391	2.559	0	50	CFAA	
Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1	6218576	NTRQIQZOLBKQLE-UHFFFAOYSA-N	283.327	2.696	0	50	CFAA	
O=S(=O)(Cc1ccccc1)NCCC1=CCCCC1	6726208	HAXHBEVWJJEINA-UHFFFAOYSA-N	279.405	2.997	0	50	CFAA	
CC(C)c1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3	8742366	AERULOHZWWFWBE-UHFFFAOYSA-N	278.377	2.959	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)N1[C@H](C)CCC[C@H]1C	2780256	CQAIVQXMEJKTRN-NXEZZACHSA-N	269.776	2.960	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCc2ccc(C(=O)O)cc21	113930685	ZUMGCXBQQOWLQS-LBPRGKRZSA-N	277.320	2.897	0	50	CFAA	
CCc1cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2OC)n(C)n1	116077777	BZHMVEMAVWYYBO-UONOGXRCSA-N	299.374	2.733	0	50	CFAA	
C/C(Cl)=C/CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	100818989	CBHPBOTXQNCRNL-KXACESQGSA-N	274.147	2.647	0	50	CFAA	
CC[C@H](C)N(Cc1ccncc1)C(=O)COc1cccnc1	55099874	LYVCYNNDOUKZGU-AWEZNQCLSA-N	299.374	2.683	0	50	CFAA	
O=C(O)c1cc(/C=C/c2ccc3ncccc3c2)ncn1	134676189	SCRDVTBRBBXSSM-HWKANZROSA-N	277.283	2.893	0	50	CFAA	
C[C@H](Cn1cccn1)n1cc(CCc2ccccc2)nn1	67739775	QXAIDMRYDXGRFJ-CQSZACIVSA-N	281.363	2.521	0	50	CFAA	
Cc1ccc2oc(CN3C(=O)c4ccccc4C3=O)nc2c1	63772513	KVSJMGHNHOPSRD-UHFFFAOYSA-N	292.294	2.932	0	50	CFAA	
Cc1nc(C)n(CCCN[C@@H](C)CCc2ccccc2)n1	65372772	VUAWZRSXCLHNLL-AWEZNQCLSA-N	286.423	2.896	0	50	CFAA	
COC[C@@H](NC(=O)NCc1cc2ccccc2o1)C1CC1	138188219	UTTIQJFSHGPAKD-CQSZACIVSA-N	288.347	2.657	0	50	CFAA	
Cc1nc(CN2CCc3nc(C(C)(C)C)ncc3C2)[nH]c1C	140911941	YKQLFPIUKMTQSC-UHFFFAOYSA-N	299.422	2.672	0	50	CFAA	
C=C(C(=O)OC)[C@H](OC(C)=O)c1ccc(Cl)cc1	38285508	SUCGWHZXYIZOIK-LBPRGKRZSA-N	268.696	2.673	0	50	CFAA	
Cc1nnsc1C(=O)NC1CCCCCCC1	60300641	KIAXEYKHZWSFNN-UHFFFAOYSA-N	253.371	2.689	0	50	CFAA	
CC(C)C[C@H](C)OCCC(=O)N[C@H]1CCN2CCCC[C@@H]12	229869280	MYXTVALRDZDKKO-JYJNAYRXSA-N	296.455	2.571	0	50	CFAA	
Cc1ccc(CCCNC(=O)C[C@H]2CCCCN2C)cc1	215771178	LHTBHTKQNRANRO-QGZVFWFLSA-N	288.435	2.918	0	50	CFAA	
COc1cccc(OC[C@@H]2CCCN(c3cnccn3)C2)c1	77523554	NPKLFVMFINCMNE-CQSZACIVSA-N	299.374	2.781	0	50	CFAA	
O=C(N[C@H](CCc1ccccc1)C(F)(F)F)N1CCC1	253416477	FSWATBJRVZXXIS-GFCCVEGCSA-N	286.297	2.965	0	50	CFAA	
Fc1ccc(CCN2CC[C@@H](CN3CCCC3)C2)cc1F	152106151	WWTBJLBLXCMFDE-HNNXBMFYSA-N	294.389	2.925	0	50	CFAA	
C[C@H](N[C@H]1CCC[C@H]1c1ccccc1)c1nnnn1C1CC1	330133720	RGSCNUNXDFODOW-RCBQFDQVSA-N	297.406	2.995	0	50	CFAA	
CN(CCCc1nccn1C)CC(C)(C)N1CCCCC1	216527542	WNUPUZJUWHRUPB-UHFFFAOYSA-N	292.471	2.549	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2cccc(C(N)=O)n2)cc1	216159771	BKJIVMNVVBEWRL-LLVKDONJSA-N	270.332	2.945	0	50	CFAA	
OC1C[C@@H]2CC[C@H](C1)N2c1nc(Cl)nc2sccc12	236466795	KUQJPCCPLHHPKL-JVHMLUBASA-N	295.795	2.837	0	50	CFAA	
C[C@]1(O)C[C@@H](Nc2nc3ccccc3nc2N2CCCC2)C1	333130844	AYJNHMHGRQWVDB-LAUQKZGBSA-N	298.390	2.555	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@@H]2CCc3ccc(F)cc32)o1	241586434	OVZMTACUWLLWIU-LLVKDONJSA-N	289.262	2.534	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1cccc(-n2cccn2)c1	49758328	MCIWTLMKZICLTA-UHFFFAOYSA-N	282.303	2.729	0	50	CFAA	
COc1cc(-c2ccc3c(c2)NC(=O)C3)cc(OC)c1OC	426549853	BZORAAWZTPDFQZ-UHFFFAOYSA-N	299.326	2.874	0	50	CFAA	
NC1CC(c2cc(NCc3cccc(Cl)c3)ncn2)C1	223335125	DSEPPDUAKGAFMU-UHFFFAOYSA-N	288.782	2.947	0	50	CFAA	
Cc1nc(O)ccc1C(=O)N1CCCc2ccccc2CC1	333955681	GIZZOTQWVQPMIL-UHFFFAOYSA-N	296.370	2.727	0	50	CFAA	
CCN1CC2(CCN(C)CC2)C[C@H](c2ccccc2)C1=O	95370873	WZPWQVABBPHHIX-MRXNPFEDSA-N	286.419	2.734	0	50	CFAA	
C[C@H](CO)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	238431441	RDUCKBWBPKKNBY-JTQLQIEISA-N	289.372	2.787	0	50	CFAA	
CCC1(C)CN(C(=O)c2ccc(C(F)(F)F)nc2)C1	291047938	JGKCQZDUJKHKFM-UHFFFAOYSA-N	272.270	2.973	0	50	CFAA	
O=c1[nH]c(NC2CCCC2)nc2c1Cc1ccccc1OC2	95501770	WZBTUFQCCKEEMM-UHFFFAOYSA-N	297.358	2.608	0	50	CFAA	
CCn1nc(C)c(CN2C[C@H](C(C)C)[C@@H](N(C)C)C2)c1C	91997384	MNCABZONLVQGAD-WBVHZDCISA-N	292.471	2.538	0	50	CFAA	
CNC[C@H]1CCN(C(=O)/C=C(\C)c2cccc(Cl)c2)C1	178993201	RKBHNMJUDAMBNQ-YQCJOKCJSA-N	292.810	2.811	0	50	CFAA	
CCc1nccn1CCCNc1nc(C)nc(C)c1C	91587173	GDBCFBPILLFRMO-UHFFFAOYSA-N	273.384	2.663	0	50	CFAA	
Cc1nc(N(C)CCCn2cccn2)c2sccc2n1	91643723	RSNVITGJAOXBQP-UHFFFAOYSA-N	287.392	2.723	0	50	CFAA	
CCOc1ccc(Cl)cc1-c1n[nH]c(N(C)C)n1	96153630	HCNIWJFHUOZBEQ-UHFFFAOYSA-N	266.732	2.590	0	50	CFAA	
CC(C)c1ncc(C(=O)N[C@@H]2CCCOCC2)s1	179976165	LDUNJOIVUKLPML-SNVBAGLBSA-N	268.382	2.565	0	50	CFAA	
Cc1nonc1CN1CCCC[C@@H]1CCc1ccccn1	244796150	RTZXIVBIBVGSHQ-OAHLLOKOSA-N	286.379	2.760	0	50	CFAA	
CCc1ccccc1OCCN(C)Cc1cncn1CC	252482367	DDVRNSOGXRWSKX-UHFFFAOYSA-N	287.407	2.976	0	50	CFAA	
CCN(C)C1(CNC(=O)c2ccncc2Cl)CCCC1	534642989	JNMVIUPHOZNVFX-UHFFFAOYSA-N	295.814	2.729	0	50	CFAA	
CCc1nc(CCNC(=O)c2ncoc2C2CC2)cs1	292932687	CRFDWVJTSIHFFF-UHFFFAOYSA-N	291.376	2.543	0	50	CFAA	
Cc1n[nH]c(C)c1CCN(C)CCc1ccccc1	299773710	FKDHOEQUQZMJND-UHFFFAOYSA-N	257.381	2.744	0	50	CFAA	
COc1cc(F)c(CN2CC[C@H](C(C)(C)O)C2)c(F)c1	670465985	NWXWVFBWHJDPHW-JTQLQIEISA-N	285.334	2.566	0	50	CFAA	
CCCc1onc(-c2scnc2C)c1C(=O)O	675057834	QPUMJTMQDKZEBA-UHFFFAOYSA-N	252.295	2.757	0	50	CFAA	
c1ccc(O[C@@H]2CCN(C3CSCCSC3)C2)cc1	670448385	MCXKKIUBOWKSOQ-OAHLLOKOSA-N	295.473	2.988	0	50	CFAA	
CC[C@H]1CCc2sc(C(=O)N3CCN(C)CC3)cc2C1	16604133	OSTWXXGGLCXOBV-LBPRGKRZSA-N	292.448	2.651	0	50	CFAA	
CCS(=O)(=O)c1ccc(-c2ccncc2)s1	952980433	PMIAAUHIFWIJDW-UHFFFAOYSA-N	253.348	2.604	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)c1cc2cc(F)ccc2[nH]1	952983897	LPXIFRIGUIHPFR-UHFFFAOYSA-N	286.310	2.611	0	50	CFAA	
Cc1cccc2c(N3CCOC(C)(C)[C@H]3C)ncnc12	170673608	FBSDTSLNDJPEJM-GFCCVEGCSA-N	271.364	2.942	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)C)nc1	275858759	JIZMGIJBCZHCDW-TZMCWYRMSA-N	277.368	2.573	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Cl)cc2O)C[C@@H](C2CC2)O1	279569296	YRTRKZCYIHRBMJ-OTYXRUKQSA-N	295.766	2.685	0	50	CFAA	
O=C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)[C@H](C2CC2)C1	585126062	MXFKLLXXRDLHBM-ZIEJDFEHSA-N	275.392	2.783	0	50	CFAA	
COC(=O)[C@]1(C)CCCN1C(=O)CCCc1cccs1	187643275	WURFAXMIAUFGJC-HNNXBMFYSA-N	295.404	2.625	0	50	CFAA	
CCc1nnc(N2CCC[C@@H]2c2ccccc2OC)n1C	685490437	QIDQYBRKGFMHLY-CYBMUJFWSA-N	286.379	2.728	0	50	CFAA	
Cc1ccsc1CNc1ccccc1O[C@H]1CC(=O)N1	567888286	WKQHGKZDWUWSHD-HNNXBMFYSA-N	288.372	2.893	0	50	CFAA	
CC[C@@](C)(O)Cc1cn(-c2c(C)cccc2C)nn1	1615571388	KOZCGKDGEGUOET-OAHLLOKOSA-N	259.353	2.588	0	50	CFAA	
O=C(C1CC=CC1)N1CCC[C@H](OCc2ccccn2)C1	1506421164	FLDTVHDOGUOAIU-INIZCTEOSA-N	286.375	2.555	0	50	CFAA	
COCCN1CC[C@@H](CN(C)c2ccnc3ccccc23)C1	1506416695	FTVPOIZIRXAJGL-HNNXBMFYSA-N	299.418	2.639	0	50	CFAA	
C[C@H](CC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1)c1ccccc1	222175712	HNVAKADOONMUGD-MRVWCRGKSA-N	275.348	2.550	0	50	CFAA	
Cc1cc(NC(=O)CCOc2cccc(C)c2C)[nH]n1	111589640	ZDEVEUFHBNXKKS-UHFFFAOYSA-N	273.336	2.743	0	50	CFAA	
Oc1cccc(Cl)c1I	26896196	CBGCAUCBOPFLFN-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	in-vitro
O[C@H]1CCN(CCCOCc2ccccc2)[C@@H](C2CC2)C1	1772701786	OOXNDPHWGZKUMD-ZWKOTPCHSA-N	289.419	2.829	0	50	CFAA	
OC1([C@H]2CCCN2Cc2cccc3cc[nH]c23)CC1	1772813586	IMTZJYUENOOXPD-CQSZACIVSA-N	256.349	2.657	0	50	CFAA	
CCCN1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2	1857679980	CSAPTJJHSVCOKT-BBWFWOEESA-N	259.393	2.855	0	50	CFAA	
Cc1ccc(C)c(NCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1	16134352	HBUQWJADZIRLFX-ZIAGYGMSSA-N	284.359	2.624	0	50	CFAA	
O=C(O)c1ccccc1C(=O)Nc1cccnc1Cl	16780755	WWAZKNNZHJFLRI-UHFFFAOYSA-N	276.679	2.686	0	50	CFAA	
c1cc(-c2noc([C@@H]3CCCN4CCCC[C@H]34)n2)ccn1	19336583	MPCGGSJDQARUNW-ZIAGYGMSSA-N	284.363	2.864	0	50	CFAA	
Cc1c[nH]c(CN(C)Cc2cc(-c3ccsc3)n[nH]2)n1	19746021	YCZWWWIEKKRSHJ-UHFFFAOYSA-N	287.392	2.802	0	50	CFAA	
CCCC[C@@H]1CN(CCc2ncc[nH]2)C[C@H](C(C)C)O1	1857719347	JACQXPWNPJQGSJ-HUUCEWRRSA-N	279.428	2.868	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCCc2ccccc21	1002610	WESSEJFWPVPLHR-KGLIPLIRSA-N	285.343	2.633	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N(C)C	709938713	MYMMKWCZQKDKKR-CVEARBPZSA-N	290.407	2.841	0	50	CFAA	
C[C@@H]1OCC[C@@]1(C)NC(=O)CCc1c[nH]c2ccccc12	230105087	MFNQJJGYRHQEMG-YVEFUNNKSA-N	286.375	2.784	0	50	CFAA	
CC(C)N1[C@H]2CC[C@@H]1CCN(C(=O)N[C@H](C)CC1CC1)C2	230140016	AKUJRRWQNRCOKQ-BMFZPTHFSA-N	293.455	2.832	0	50	CFAA	
Cc1cccc(C)c1OC1CCN([C@@H](C)C(=O)O)CC1	237483810	VNKMFFVLUJBTGQ-ZDUSSCGKSA-N	277.364	2.620	0	50	CFAA	
CCc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@H]23)cc1	20095831	UCUBQIVFNNCLFZ-UONOGXRCSA-N	256.349	2.889	0	50	CFAA	
Cc1cc(Cc2nc([C@@H]3Cc4ccc(F)cc43)no2)no1	904136675	PCCWRGXUYFCTTA-CYBMUJFWSA-N	285.278	2.784	0	50	CFAA	
O=C(Nc1ccc(-c2n[nH]c3c2CCC3)cc1)C1CC1	1875257158	GVYLZKQETZNMDP-UHFFFAOYSA-N	267.332	2.914	0	50	CFAA	
CN(C(=O)COC1CCC1)[C@H]1CCc2ccccc21	1875326021	YBJJBUJUDJLXQL-HNNXBMFYSA-N	259.349	2.701	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CCOC23CCCC3)nc1C	890408275	HXHWIKRFYWMBST-CQSZACIVSA-N	274.364	2.530	0	50	CFAA	
CCc1ccccc1C(=O)N1CCCC[C@H]1CC(=O)O	161703965	RLDCENFKJITTAJ-ZDUSSCGKSA-N	275.348	2.718	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1ccc(Cl)s1	263522297	RQILUJUHMOSZHR-HTQZYQBOSA-N	287.768	2.727	0	50	CFAA	
Cc1ccsc1CN(C)Cc1ncccc1C(=O)O	65404758	UPOCLYKEWMOSGH-UHFFFAOYSA-N	276.361	2.782	0	50	CFAA	
CC(=O)NCc1ccc(-c2csc([C@@H]3CCCO3)n2)o1	136482556	YRIHLTRUJNFCTH-ZDUSSCGKSA-N	292.360	2.891	0	50	CFAA	
O=C(CSc1ccccn1)c1ccc2c(c1)OCO2	53789	OXLNDAHKKVDTBC-UHFFFAOYSA-N	273.313	2.785	0	50	CFAA	
COC(=O)[C@@H](C)Sc1nc(C)c2cc(C)ccc2n1	287239	UYZUFCCICURXQH-SNVBAGLBSA-N	276.361	2.900	0	50	CFAA	
CC(C)(C)c1nnc2sc(-c3cccnc3)nn12	2340378	MWJUGTXDNPYDOX-UHFFFAOYSA-N	259.338	2.545	0	50	CFAA	
CC[C@@H]1c2nc[nH]c2CCN1Cc1cnn(C)c1C1CC1	67974332	RUGHQWWZCYEJEI-CQSZACIVSA-N	285.395	2.530	0	50	CFAA	
Cc1nnsc1CN(C)Cc1cccc(-n2cccn2)c1	65491106	HEYIZFJGVZUAPI-UHFFFAOYSA-N	299.403	2.664	0	50	CFAA	
Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCS2	448275	DJVWRZPGAZQRKS-UHFFFAOYSA-N	287.319	2.889	0	50	CFAA	
Cc1cccnc1CN(C)Cc1cnc(C(C)C)nc1	216116304	BAZJMXDZJUJQHH-UHFFFAOYSA-N	270.380	2.935	0	50	CFAA	
CCN(CC)CCNc1cc(C)nc(C(C)C)n1	4087992	DKGGIJYMLQRUGP-UHFFFAOYSA-N	250.390	2.662	0	50	CFAA	
CCS[C@@H]1CC[C@H](N(C)C(=O)[C@H](N)c2ccccc2)C1	121590791	KJOJWLBLIYRIJI-RRFJBIMHSA-N	292.448	2.819	0	50	CFAA	
C[C@H]1COc2ccccc2CN1C(=O)/C=C/c1ccc[nH]1	368933503	RCPGUHMJIOAZEE-XEHSLEBBSA-N	282.343	2.838	0	50	CFAA	
CCc1ccc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2O)cc1	71384863	GNEJJRLRPWASPW-CVEARBPZSA-N	275.392	2.553	0	50	CFAA	
CC(C)c1nnc(CNc2cccc3c2OCCO3)o1	126343603	ODXRMLARCVFPPM-UHFFFAOYSA-N	275.308	2.576	0	50	CFAA	
Nc1nc(NCc2ccccc2)c2ccccc2n1	123007252	AOPGZFMVGYJPSS-UHFFFAOYSA-N	250.305	2.824	0	50	CFAA	
CCn1ccc2cc(C(=O)N3CCC[C@@H]3COC)ccc21	216286651	GFVPVNVQYWDZRU-OAHLLOKOSA-N	286.375	2.912	0	50	CFAA	
CC[C@@H](O)CN(C)[C@H]1C[C@H](c2cccc(OC)c2)C1	452013530	HABJYRCXUSCBEE-RBSFLKMASA-N	263.381	2.644	0	50	CFAA	
CC(=O)N1CCC[C@@H](Nc2nccc(C3CCCC3)n2)C1	71753838	FIXRDZXXFPWKKW-CQSZACIVSA-N	288.395	2.557	0	50	CFAA	
CC[C@H](c1ccncc1)n1ccnc1-c1[nH]cnc1C	72154662	KISDFJAMQVFGIJ-CYBMUJFWSA-N	267.336	2.976	0	50	CFAA	
Cc1c(NC(=O)c2cccn2C)cnn1-c1ccccc1	129493869	KQGZVNGTDWSNSH-UHFFFAOYSA-N	280.331	2.772	0	50	CFAA	
COc1cccc([C@H]2C[C@H](O)CN2Cc2cccnc2C)c1	337391125	HBUTXTIQKAKHFO-FUHWJXTLSA-N	298.386	2.707	0	50	CFAA	
COC(=O)c1ccnc(Sc2cccc(N)c2)c1	83251942	MYZJTCCLSDMKQG-UHFFFAOYSA-N	260.318	2.602	0	50	CFAA	
COCC[C@@H]1CCCCN1C(=O)C1Cc2ccccc2C1	426496937	NBPVFTYNJMWESU-KRWDZBQOSA-N	287.403	2.819	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)C[C@@H](C(=O)O)C1	382699448	NGBSMBNZYWUQCC-SFYZADRCSA-N	297.273	2.507	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239135360	LDANTJAENASOOT-YYFQZIEXSA-N	293.407	2.842	0	50	CFAA	
c1ccc2c(c1)C[C@H](Nc1nnc(C3CCC3)o1)CO2	95363487	JMWISFSVPPMXTR-LBPRGKRZSA-N	271.320	2.753	0	50	CFAA	
CC(C)c1nccn1[C@H](C)C(=O)N(C)Cc1ccoc1	95387156	RPBKMBIBAPEONH-GFCCVEGCSA-N	275.352	2.819	0	50	CFAA	
CC(C)c1ccc(-c2nccc(N3CC[C@@H](O)C3)n2)cc1	97813702	QFTJSKGJTJGPAC-OAHLLOKOSA-N	283.375	2.838	0	50	CFAA	
O=C(NCC(c1ccccc1)c1ccccc1)[C@H]1CCCN1	97674117	FILLJMGKNWEJJW-GOSISDBHSA-N	294.398	2.687	0	50	CFAA	
C[C@H](NC[C@H](O)Cn1cccn1)c1ccc2ccccc2c1	181507656	FJQMOSMNJOJJOC-KSSFIOAISA-N	295.386	2.748	0	50	CFAA	
CC(C)n1ccc2c(OCC(=O)Nc3cn[nH]c3)cccc21	253413955	WCEQBOBWFHEGHM-UHFFFAOYSA-N	298.346	2.963	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C32CC2)c1	259591424	YOMKQGJRHFMRFI-KBUPBQIOSA-N	297.354	2.847	0	50	CFAA	
CS[C@@H](C)C(=O)NC1(Cc2cccc(C)c2)CC1	534590758	HEBOBYJWYHFQDY-LBPRGKRZSA-N	263.406	2.938	0	50	CFAA	
O=C(O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1	299778442	OYGQDXYFSXMYRE-GOSISDBHSA-N	297.354	2.896	0	50	CFAA	
Oc1nc(Cc2cnc[nH]2)nc2sc3c(c12)CCCC3	585137419	YCILYWQWRBSCBE-UHFFFAOYSA-N	286.360	2.590	0	50	CFAA	
Cc1ncc(CO)c(CN[C@@H](C)C2=CCCCC2)c1O	952988655	PKCLIJGKSHVFNQ-NSHDSACASA-N	276.380	2.566	0	50	CFAA	
CC(C)CN1CCC(NC(=O)OC(C)(C)C)CC1	67800797	OVUVANOLOWCXBN-UHFFFAOYSA-N	256.390	2.632	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CCC(C(=O)c2ccncc2)CC1	95494744	WLTDRFFLUASWBG-UHFFFAOYSA-N	290.363	2.911	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)C1CN(C(=O)OCc2ccccc2)C1	98177793	MBELYSROOPOIIB-UHFFFAOYSA-N	291.347	2.597	0	50	CFAA	in-vitro
CCc1ncc(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cn1	269511032	HQGRADLCOUFYCF-UONOGXRCSA-N	285.322	2.920	0	50	CFAA	
CCN1CC[C@@H](Nc2ccccc2COC)[C@@H](C)C1	221870946	ISVQEAFERUVLQD-DZGCQCFKSA-N	262.397	2.975	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CCCC(=O)C2)C1	85345225	ZNJZBFPPQUKOBV-AWEZNQCLSA-N	253.342	2.757	0	50	CFAA	in-vitro
C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1cc(F)ccc1F	170074668	ILYWOVXECRDVIP-JBLDHEPKSA-N	253.292	2.552	0	50	CFAA	
O=C(/C=C/c1ccco1)N[C@H]1C[C@@H](CO)c2ccccc21	170605729	GHXWAPVKCYGQSH-OSTNNTLRSA-N	283.327	2.630	0	50	CFAA	
O=C(O)c1ccccc1CCN1CC[C@@H](c2cccnc2)C1	584237163	NBQHXYNPZXRHMF-MRXNPFEDSA-N	296.370	2.812	0	50	CFAA	
O=C1CCN(C(=O)c2ccoc2C2CC2)[C@H](C2CC2)C1	585125614	YSOHWNUIHLIXPP-AWEZNQCLSA-N	273.332	2.741	0	50	CFAA	
CC[C@@H](COC)Nc1ncnc2sc(C(=O)O)c(C)c12	79768662	VGHDBMDUKTVCHZ-QMMMGPOBSA-N	295.364	2.535	0	50	CFAA	
O=C(O)CC1CC(Nc2cccc(-c3cc[nH]n3)c2)C1	1610760604	WWXRCRBDAJITSP-UHFFFAOYSA-N	271.320	2.742	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1	140033011	WNICCAJEALDAAW-AUZPSNTRSA-N	273.332	2.680	0	50	CFAA	
C[C@H](Oc1ccccc1Cl)C(=O)NCc1cccnc1	12380713	CYFPTGPBYDGWDB-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1	12505809	FFEXXXFJKSLUKM-UHFFFAOYSA-N	280.371	2.935	0	50	CFAA	
C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F	12649056	PLTXZUYAJDKNFI-BQBZGAKWSA-N	285.262	2.553	0	50	CFAA	
CC(C)(C)c1cc(Br)ccc1OCC(N)=O	14668730	DJKOFEWTUXKPAE-UHFFFAOYSA-N	286.169	2.611	0	50	CFAA	
CCN1CCC[C@H]1CNCc1ccccc1Cl	19366938	RWEKAEFOBTXOND-ZDUSSCGKSA-N	252.789	2.914	0	50	CFAA	
O=C(N[C@H]1CCOC1=O)c1cccc(-c2cccc(F)c2)c1	19595596	WDKGFPHVBPNZOZ-HNNXBMFYSA-N	299.301	2.538	0	50	CFAA	
NC(=O)[C@H](/N=C/c1ccccc1)c1ccccc1Cl	169481253	QAPUGHQEJNBWPB-YFEUJDIGSA-N	272.735	2.986	0	50	CFAA	
CCCN1CCC[C@H](n2ccnc2-c2nccn2CC)C1	1857735255	ODNBOXBJUZSDGR-AWEZNQCLSA-N	287.411	2.813	0	50	CFAA	
Cc1nc(-c2cccc(-c3cncc(O)c3)c2)no1	1875243470	IEQWNACDOHRMCW-UHFFFAOYSA-N	253.261	2.813	0	50	CFAA	
CCOC(=O)c1cn2c3c(cc(F)cc3c1=O)CC[C@@H]2C	1459701	XEGSXHWRENGBSZ-VIFPVBQESA-N	289.306	2.825	0	50	CFAA	in-vitro
C[C@@H]1[C@H](O)CCCN1C(=O)N[C@@H](c1cccs1)C1CC1	573778420	NNKVAHOCOWAXJE-MPKXVKKWSA-N	294.420	2.754	0	50	CFAA	
CN(Cc1cccc(F)c1)[C@@H]1CCCC[C@H]1S(C)(=O)=O	248144879	VLILDLFRWPNGNZ-HUUCEWRRSA-N	299.411	2.613	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C[C@H]2CCO[C@H](C)C2)[nH]c1C	952882985	LTDSWAYVELNFMF-UGFHNGPFSA-N	277.412	2.979	0	50	CFAA	
NC[C@H]1CCCCN(c2ccnc(C3CCCC3)n2)C1	1875281868	BHVSCLOWEDDGLF-CYBMUJFWSA-N	274.412	2.699	0	50	CFAA	
O=C(CC1CSC1)Nc1cc(Cl)cc2cn[nH]c12	890494598	FDZLMCUOKRDJNX-UHFFFAOYSA-N	281.768	2.908	0	50	CFAA	
COc1ccc2ccc(NC[C@@H](O)C(F)(F)F)nc2c1	892080581	JBDLDJVAWJFTIF-LLVKDONJSA-N	286.253	2.579	0	50	CFAA	
c1ccc(C2CCC3(CC2)NC(c2ccncn2)=NO3)cc1	1772142680	VQHLOYJRCGVMDF-UHFFFAOYSA-N	294.358	2.812	0	50	CFAA	
CSCc1ccc(C(=O)N2CCC[C@@H]([C@H](C)N)C2)cc1	156268779	LGLYACDMAQWFLE-SWLSCSKDSA-N	292.448	2.749	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)c1ccc(Cl)s1	263522298	RQILUJUHMOSZHR-JGVFFNPUSA-N	287.768	2.727	0	50	CFAA	
O=C(c1cccc(O)n1)N1CCC2(CCCCCC2)C1	299777427	HBQOOGCPTPGBEB-UHFFFAOYSA-N	274.364	2.974	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)Cc1ccccc1OC(F)(F)F	86802861	YRXSQCJCJBAYKF-JTQLQIEISA-N	291.269	2.880	0	50	CFAA	
CCSC[C@@H](C)N(C)CCn1nc(C)cc1C	823421467	LIHCKURLVCLPRH-CYBMUJFWSA-N	255.431	2.573	0	50	CFAA	
Cc1nc(N2CCOCC2)c2oc3ccccc3c2n1	4174284	KLULAADISSTNPD-UHFFFAOYSA-N	269.304	2.521	0	50	CFAA	
CN(C(=O)c1cncs1)c1ccc2[nH]ccc2c1	2325875705	ZYLUGVIBYLNINH-UHFFFAOYSA-N	257.318	2.901	0	50	CFAA	
Cc1ccc(NC(=O)c2cnccn2)c(Br)c1	35596	RTCYQRHPJZIWRK-UHFFFAOYSA-N	292.136	2.800	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)CSc1nncn1C	410971	TUXHAVSNJDKMHM-UHFFFAOYSA-N	296.783	2.508	0	50	CFAA	
CNC(=O)N(C1=NC[C@@H](C)S1)c1ccc(F)cc1F	529343	XTGZNBRRAXXHQQ-SSDOTTSWSA-N	285.319	2.602	0	50	CFAA	
Cc1ccc([C@@H]2SCC(=O)N2CCCN(C)C)cc1	1511443	DCWBVIOHQBJVIP-HNNXBMFYSA-N	278.421	2.521	0	50	CFAA	
Nc1nc(Cl)nc2ccc(Br)cc12	2075095	AUTBGOKOHKYWGG-UHFFFAOYSA-N	258.506	2.628	0	50	CFAA	aggregator
CC[C@H](C)C(=O)NCCc1c[nH]c2cc(OC)ccc12	2127019	BAMACSIKONAYMB-NSHDSACASA-N	274.364	2.881	0	50	CFAA	biogenic
CCCOc1cccc(C(=O)Nc2ccccc2C(N)=O)c1	2828405	FTWKTJPOAMLNQO-UHFFFAOYSA-N	298.342	2.827	0	50	CFAA	
O[C@]12CCCC[C@@H]1[C@@H](c1ccc(F)c(F)c1)NCC2	4031343	JMEOWFDQSWXKOY-DFBGVHRSSA-N	267.319	2.921	0	50	CFAA	
FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1	6083835	PKKLERQDFWUWNM-UHFFFAOYSA-N	279.693	2.554	0	50	CFAA	
CSc1nnc([C@H](N)Cc2c[nH]c3ccccc23)o1	6259825	LJHDSDRRMXVUAB-SNVBAGLBSA-N	274.349	2.515	0	50	CFAA	
COc1cccc(-c2cc(C(=O)NCC(C)C)on2)c1	6872365	BVUIVJCACPBCHC-UHFFFAOYSA-N	274.320	2.736	0	50	CFAA	
CCCC(=O)N1CCC[C@@H](C(=O)Nc2ccsc2)C1	118677418	WPLPWXMMXDBLLT-LLVKDONJSA-N	280.393	2.725	0	50	CFAA	
CCSc1ccccc1NC(=O)[C@H]1CCOC1	69356896	RCNOQIMATWNMLG-JTQLQIEISA-N	251.351	2.774	0	50	CFAA	
O=C1NCCN(Cc2ccsc2)[C@H]1c1ccc(F)cc1	65407026	GFJFESYGALWIHC-AWEZNQCLSA-N	290.363	2.560	0	50	CFAA	
O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1cccs1	1383870	FMTJGIJCEFAJCW-UHFFFAOYSA-N	298.323	2.513	0	50	CFAA	
C[C@H](Cn1cccn1)NC(=O)c1ccc2c(c1)CCCC2	31395324	FPFOIDYHEPUWLJ-CYBMUJFWSA-N	283.375	2.580	0	50	CFAA	
OC[C@H]1CCCC[C@@H]1NCCOC1CCCCCC1	125363682	QHRWAIAEEHRRBY-ZBFHGGJFSA-N	269.429	2.867	0	50	CFAA	
CCc1ccccc1CNC(=O)[C@@H]1CCCCN1CC	154290555	KXDCCURDLSDLEC-INIZCTEOSA-N	274.408	2.740	0	50	CFAA	
C=CC(=O)Nc1cc(NC(=O)C(C)(C)COC)ccc1F	155472093	OHTOWJKIEOCOOT-UHFFFAOYSA-N	294.326	2.561	0	50	CFAA	
CCCCc1ccc(CC(=O)N2CC[C@H](N)C[C@@H]2C)cc1	236895805	KDLALBXHWDPMFD-YOEHRIQHSA-N	288.435	2.910	0	50	CFAA	
CCn1cnc(NC(=O)NCCC2CCCCCC2)n1	48276299	QKUYTFKDMDUPFV-UHFFFAOYSA-N	279.388	2.780	0	50	CFAA	
CC(C)[C@H]1CCN1C(=O)c1cc(F)ccc1-n1cccn1	336310713	QOJZIXGPNPYGTB-CQSZACIVSA-N	287.338	2.882	0	50	CFAA	
Cc1cccc(NCN2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1	229827246	WOURBACGJBRVEX-NWANDNLSSA-N	286.375	2.786	0	50	CFAA	
C[C@@H](C(=O)Nc1ccccc1Cl)N1[C@H]2CC[C@H]1COC2	459780650	YQNBJDGYWZRDKL-SRVKXCTJSA-N	294.782	2.530	0	50	CFAA	
O=C(c1coc(-c2cccnc2)n1)N1C[C@H]2CCC[C@H]2C1	612262560	KOUAVQBZILWDMI-BETUJISGSA-N	283.331	2.609	0	50	CFAA	
COC(=O)CCN(C)[C@@H]1CCCC[C@@H]1Oc1ccccc1	96027322	NSPIHLJDVJDQKM-CVEARBPZSA-N	291.391	2.872	0	50	CFAA	
CN(Cc1ccc(-c2cc[nH]n2)o1)C1CCSCC1	97742627	SEKVOONOAUMHEX-UHFFFAOYSA-N	277.393	2.997	0	50	CFAA	
CCn1nc(-c2cccc([C@H](C)N(C)C)c2)nc1N(C)C	96153436	PSFILNNLDZFKNK-LBPRGKRZSA-N	287.411	2.654	0	50	CFAA	
C[C@H](O)c1nc(C2CCOCC2)nn1C1CCCCC1	97675545	ITLOZZYHXXEWOX-NSHDSACASA-N	279.384	2.731	0	50	CFAA	
CO[C@@H](Cn1c(C2CCC2)nnc1N1CCCC1)C1CC1	1454939463	GCONKADTIBIZOK-AWEZNQCLSA-N	290.411	2.571	0	50	CFAA	
O=C(O)c1cccc(-c2ccc(C(=O)O)c(F)c2)c1	65339799	LCIZJJBPQCFJEY-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	in-vitro
Cc1ccnc(NC(=O)[C@@H]2C[C@H]2c2cncn2C)c1C1CC1	630019387	ZTZWITWUNUSWFI-CHWSQXEVSA-N	296.374	2.743	0	50	CFAA	
Cc1nc(N(C)C)sc1CN(C)CCc1ccncc1	170594889	BHPZTOAKHGWYFO-UHFFFAOYSA-N	290.436	2.587	0	50	CFAA	
COC(=O)[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1	90513030	OBQNDANRDMXAIE-INIZCTEOSA-N	291.347	2.598	0	50	CFAA	in-vitro
C[C@H](Nc1ncnc2[nH]ncc12)c1cccc(F)c1	170639132	AHWDXJRCMOUVCV-QMMMGPOBSA-N	257.272	2.665	0	50	CFAA	
COCc1nnc(N2CCC[C@@H]2c2ccccc2C)n1C	685517895	XYZZAARGKXHPEC-CQSZACIVSA-N	286.379	2.611	0	50	CFAA	
Cc1cc(Cn2c(-c3ccncc3)noc2=O)c(C)s1	193456996	IXDLGTIZVBGXBS-UHFFFAOYSA-N	287.344	2.625	0	50	CFAA	
Cc1cc(=NC(=O)N[C@@H]2CCC[C@H](C3CC3)C2)[nH]nc1C	564886978	YXCIXORURUVPRR-UONOGXRCSA-N	288.395	2.606	0	50	CFAA	
CCOC(=O)Cc1csc(NC(=O)c2ccccc2)n1	146573	FSCXMDIXYSNIOD-UHFFFAOYSA-N	290.344	2.501	0	50	CFAA	
O=C(O)Cc1ccc(-c2cccc3cnccc23)nc1	216503347	ONESNZRXQBMGPA-UHFFFAOYSA-N	264.284	2.924	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)N1CCCC1	5060496	XUBSIRGJYXTHIT-UHFFFAOYSA-N	254.717	2.976	0	50	CFAA	
Cc1ncsc1CN(C)[C@H](C(=O)O)c1ccsc1	652409362	QPUIMFRNIZPCDB-NSHDSACASA-N	282.390	2.771	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3cccc(C)n3)C[C@@H]21	1704344361	LYQORVWARXHCQG-HYVNUMGLSA-N	274.408	2.763	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(-c4cccnc4)cc3)C[C@H]12	1772704659	OORDEBPIMNZDDN-SQNIBIBYSA-N	280.371	2.561	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCc2ccccc2F)C1	15906121	SPIIONDFFFARTK-IIAWOOMASA-N	295.398	2.681	0	50	CFAA	
CN1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1	16580265	URSDXPAGZURZLY-UHFFFAOYSA-N	287.190	2.817	0	50	CFAA	
CCN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1	16603388	MPSXHUCWQVICKL-UHFFFAOYSA-N	290.451	2.757	0	50	CFAA	
CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1	19782416	RMFZNUNUZSQWRX-UHFFFAOYSA-N	278.371	2.516	0	50	CFAA	
CC(C)c1ccc(OCCCCN2CCNCC2)cc1	19831598	LKWQEFDXSQWUDI-UHFFFAOYSA-N	276.424	2.874	0	50	CFAA	
Cc1cc(-c2nccn2[C@@H](C)c2cnn(C)c2)ccc1O	1875243355	CYMDKGIWSSDZQM-LBPRGKRZSA-N	282.347	2.907	0	50	CFAA	
O=C(NC[C@H](O)c1ccccc1)c1ccc(Cl)cc1	281381	FJRKYPDKQNHWMM-AWEZNQCLSA-N	275.735	2.803	0	50	CFAA	
CC[C@H](NCc1ccc(C)nn1)c1ccc2c(c1)OCCO2	414305488	DKEYZYIXDNDQAU-HNNXBMFYSA-N	299.374	2.797	0	50	CFAA	
COc1ccc(CN[C@@H](C)c2nc3ccccc3n2C)cn1	120641915	HVHWQGMSNABTOR-LBPRGKRZSA-N	296.374	2.828	0	50	CFAA	
CCn1c(S)nnc1[C@H](C)Oc1ccc(OC)cc1	6144991	PBZBPPPJRPZJHC-VIFPVBQESA-N	279.365	2.735	0	50	CFAA	in-vitro
CC[C@@]1(O)CCN(C(=O)NCC2(C3CCC3)CCC2)C1	333696547	CTIHOGLFVHHRHS-MRXNPFEDSA-N	280.412	2.513	0	50	CFAA	
O=C(O)COc1ccc(NC(=O)C2CC=CC2)cc1Cl	237955462	LXQGQNZVDHWXMD-UHFFFAOYSA-N	295.722	2.708	0	50	CFAA	
Cc1nscc1[C@H](C)NCCCC1(O)CCC1	1875275717	ZXUSBKATNIMKAC-JTQLQIEISA-N	254.399	2.797	0	50	CFAA	
CC(C)c1cccc(-c2nc(-c3nc(=N)cc[nH]3)no2)c1	1875354000	NOPHGTABFMEYKY-UHFFFAOYSA-N	281.319	2.730	0	50	CFAA	
CC(C)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)NC1CC1	1875335361	FHKYBHYZCZNPQW-IAGOWNOFSA-N	286.419	2.669	0	50	CFAA	
COc1cccc([C@H](C)C(=O)N2CC[C@@H](c3cc[nH]n3)C2)c1	1775987542	UYDUMBKSQUCYHV-GXTWGEPZSA-N	299.374	2.538	0	50	CFAA	
C=CC(=O)NCCc1c(Cl)cccc1N1CCCC1	1776000167	IIMJXOPCDXSYLG-UHFFFAOYSA-N	278.783	2.785	0	50	CFAA	
Cc1cnc2c(cnn2CC(=O)N(C)C[C@@H]2CC=CCC2)c1	897776293	NRSXCYGBWJOLIP-CQSZACIVSA-N	298.390	2.554	0	50	CFAA	
Cc1cc(=O)[nH]c(SCCOc2ccc(Cl)cc2)n1	5042735	FKPHOWCSVZYLTP-UHFFFAOYSA-N	296.779	2.903	0	50	CFAA	
OCC1(NCc2cccc(CC3CCC3)c2)CCOCC1	865465655	GCVVMFKZPRGQEA-UHFFFAOYSA-N	289.419	2.660	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccc(NC(C)=O)cc1	31844	ARKVXEFNALKRBX-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
Cc1ccc2ncnc(N[C@H](CC(C)C)C(=O)O)c2c1	122962	INDBRKJHGLAKQH-CYBMUJFWSA-N	273.336	2.849	0	50	CFAA	
COc1cccc(-c2nc(-c3cccnc3)no2)c1	289919	RQRNYLAWRRYZRC-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
CC[C@@H](NC(=O)c1cnccn1)c1ccc(C)cc1	474737	WASXVPBDLHHPBD-CYBMUJFWSA-N	255.321	2.666	0	50	CFAA	
CNCCOc1ccc(Br)cc1Cl	2845348	DSHKQJGSEWWPRK-UHFFFAOYSA-N	264.550	2.701	0	50	CFAA	
CCOC(=O)CCC(=O)c1ccc(Br)cc1	2567574	VKPICHZTXSNYMN-UHFFFAOYSA-N	285.137	2.975	0	50	CFAA	
O=C(NCCOc1ccc(Cl)cc1)c1ccco1	3059100	ABXYCBSKHUCWJL-UHFFFAOYSA-N	265.696	2.742	0	50	CFAA	
O=C(NC1CCCCC1)C(=S)NCc1ccccc1	6690942	NEMIJEMFBXTHEM-UHFFFAOYSA-N	276.405	2.553	0	50	CFAA	
Cc1ccc(-c2noc(CNC(=O)NC(C)(C)C)n2)cc1	7781693	MWSKOBYXRNFRGS-UHFFFAOYSA-N	288.351	2.643	0	50	CFAA	
CCCc1cc(NC(=O)CO[C@@H]2CCCC[C@H]2C)n[nH]1	112911030	VEYXTKGAMDDTOY-DGCLKSJQSA-N	279.384	2.896	0	50	CFAA	
O=C(Nc1cccnc1)c1cn(-c2ccccc2)cn1	227116099	QTAITJRRQZULQI-UHFFFAOYSA-N	264.288	2.520	0	50	CFAA	
Cc1cc(CN(CCO)[C@@H]2CCCc3ccccc32)n(C)n1	417782497	XXCNQOUCUSVJFC-GOSISDBHSA-N	299.418	2.600	0	50	CFAA	
Cc1ccc(C[C@@H]2CCCN2CCCC(=O)O)cc1	116402462	MYEQZGNUKIMKKK-HNNXBMFYSA-N	261.365	2.867	0	50	CFAA	
CC(C)N(CCN1CCCCCC1)C(=O)[C@H]1CCCOC1	345892685	UPJSQRLYJCXTEF-INIZCTEOSA-N	296.455	2.526	0	50	CFAA	
Nc1c(Br)cc(Cl)nc1Br	66054227	LXCKKZBYYPOUDA-UHFFFAOYSA-N	286.354	2.842	0	50	CFAA	in-vitro
CNC(=O)CC1CCN(Cc2ccnc3ccccc23)CC1	65371735	OIMKDYNPUONNOU-UHFFFAOYSA-N	297.402	2.583	0	50	CFAA	
CNC(=O)CCc1ccc(NC(=O)C2CCCCC2)cc1	66197243	NXDLKQZTIFNYSM-UHFFFAOYSA-N	288.391	2.884	0	50	CFAA	
CCCc1cc(CN(C)C(=O)c2ccoc2C)n[nH]1	67726967	JLLUOQAMCRHCOQ-UHFFFAOYSA-N	261.325	2.536	0	50	CFAA	
Cc1cc(C)cc(N2CCC3(CC2)NCCc2[nH]cnc23)c1	65470399	DRJDKAJKWDHHBE-UHFFFAOYSA-N	296.418	2.668	0	50	CFAA	
CCCN1C(=O)O[C@](C)(CCc2ccccc2)[C@@]1(C)O	1427186	VGHVPUDBKWFNLS-HZPDHXFCSA-N	277.364	2.949	0	50	CFAA	
CC(=O)c1sc(Nc2cccc(F)c2)nc1N	1427373	XGXJGMMSTVSSGN-UHFFFAOYSA-N	251.286	2.811	0	50	CFAA	
O=C(Nc1ccc(F)cn1)N(Cc1cccnc1)C1CC1	122926655	GZYPTJABNNOEPL-UHFFFAOYSA-N	286.310	2.812	0	50	CFAA	
COc1cccc(C(=O)N2CC[C@H](CC3CC3)C2)c1	359698799	YGXFZGBKDGNYNU-CYBMUJFWSA-N	259.349	2.957	0	50	CFAA	
CN(C(=O)[C@@H]1C[C@H]1c1cnn(C)c1)c1ccc2cc[nH]c2c1	364819221	WJSBHKXLJLUIIF-LSDHHAIUSA-N	294.358	2.668	0	50	CFAA	
O=C(Nc1ccc2c(c1)-c1ccccc1C2)[C@@H]1CCCN1	216625181	YYFWXPWIJVWXFW-KRWDZBQOSA-N	278.355	2.948	0	50	CFAA	
C[C@H](CN1CCC(c2ccncn2)CC1)C(F)(F)F	215377391	DNILYHFGYMBXEI-SNVBAGLBSA-N	273.302	2.854	0	50	CFAA	
C[C@@H](N)[C@H]1CCCN(C(=O)/C=C/c2c(F)cccc2F)C1	156266662	FRQKZLZFAIIUGA-LASXONHFSA-N	294.345	2.564	0	50	CFAA	
COc1ccccc1OC1CCN(c2cnccn2)CC1	77342365	FDYUHEKYUAIOAK-UHFFFAOYSA-N	285.347	2.533	0	50	CFAA	
Cc1ccc(CCC(=O)Nc2nccn2C)c(C)c1	412739408	RKASKFBYKHVJGO-UHFFFAOYSA-N	257.337	2.608	0	50	CFAA	
CCCc1cc(C(=O)N(C)CC[C@@H]2CCCCO2)no1	82138584	BMIJSRPDMRYEOV-LBPRGKRZSA-N	280.368	2.658	0	50	CFAA	
O=C(N[C@H]1CCOC1)c1cccc(-c2ccc(O)cc2)c1	426414917	YQCCMDSMJUAGID-HNNXBMFYSA-N	283.327	2.578	0	50	CFAA	
Nc1cc(CN2CCC(F)(c3ccccn3)CC2)ccn1	289358026	NUXKADQTSSFDQJ-UHFFFAOYSA-N	286.354	2.520	0	50	CFAA	
CCCCCNC(=O)N1CC(OCc2ccccc2F)C1	426642898	NBVRVRLPGAPMTA-UHFFFAOYSA-N	294.370	2.926	0	50	CFAA	
NC[C@H]1CCN(Cc2[nH]c3ccccc3c2Cl)C1	426359644	OYIJVTWKBPOEKC-SNVBAGLBSA-N	263.772	2.602	0	50	CFAA	
CC(C)Oc1ccc(C(=O)O)cc1NC(=O)C(C)C	236620926	XDBBLFWMUFLDIZ-UHFFFAOYSA-N	265.309	2.767	0	50	CFAA	
Cn1cnc(C(=O)N2CCC(CCc3ccccc3)CC2)c1	179391401	DDYDWGNFVAIPJO-UHFFFAOYSA-N	297.402	2.905	0	50	CFAA	
O[C@H](C[C@H]1CCCN1c1cnccn1)c1ccccc1	266205979	LDSQNSAVTKUENV-HUUCEWRRSA-N	269.348	2.569	0	50	CFAA	
CN1CCCC[C@H]1C(=O)NCCCn1ccc2ccccc21	97425683	SLOLPXGMPAFNJL-KRWDZBQOSA-N	299.418	2.632	0	50	CFAA	
Cc1cc(N2CCN(c3ccc(Cl)cn3)CC2)ccn1	95505672	KKXMYHQONXTMSO-UHFFFAOYSA-N	288.782	2.765	0	50	CFAA	
Cc1ccc2c(c1)OCCN2C(=O)[C@@H]1[C@H]2CCC[C@H]21	246467875	NUHBFXSHDBQBGU-JYAVWHMHSA-N	257.333	2.767	0	50	CFAA	
Cc1cc(S(=O)(=O)N2C[C@@H]3CCCC[C@H]3C2)c(C)o1	183284939	XTCPOZPZTCCQPA-STQMWFEESA-N	283.393	2.707	0	50	CFAA	
O=C(O)c1ncc(C(F)(F)F)cc1N1CCCCC1	263624973	VRIGDNNDIFHKGO-UHFFFAOYSA-N	274.242	2.789	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2csc(C)n2)cn1	825191278	JAZHNFLDSKUDAS-SECBINFHSA-N	261.350	2.646	0	50	CFAA	
CCOc1ccc2ccccc2c1CN1CCCNC(=O)C1	670472095	DCUIRUOIAUNNGM-UHFFFAOYSA-N	298.386	2.560	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCN(C(=O)C(C)(C)C)CC1	47524129	RIANIGIOZUIRRP-UHFFFAOYSA-N	284.400	2.548	0	50	CFAA	in-vitro
Cc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O)s1	170090769	XSGDUAHVOPFQFU-AWEZNQCLSA-N	275.373	2.842	0	50	CFAA	
Cc1cnc(CNC(=O)C[C@H](C)Cc2cccc(F)c2)[nH]1	585128678	JZJLOTISPDOFIN-LLVKDONJSA-N	289.354	2.742	0	50	CFAA	
Cc1n[nH]nc1C(=O)N(Cc1ccc(Cl)cc1)C1CC1	193777411	KPTGEDTWRDTQHA-UHFFFAOYSA-N	290.754	2.571	0	50	CFAA	
CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)O	769668390	LKJHBOKUCJCWJR-ZETCQYMHSA-N	290.146	2.815	0	50	CFAA	
O=C(c1ccccc1-c1ccccc1)N1CCOCC1	618301	XJSZKSHQRAXXSJ-UHFFFAOYSA-N	267.328	2.826	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1ccc(Br)s1	382514	KMCCOSAPZJUMHR-LURJTMIESA-N	298.227	2.587	0	50	CFAA	
CC1=C(C(=O)NCc2ccc(C(C)(C)C)cc2)OCCO1	1506422346	AKCIKGXYFDCOJM-UHFFFAOYSA-N	289.375	2.879	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN(CCn2cnnc2C)C1	1506413126	GXYUHULMZBGFEO-INIZCTEOSA-N	284.407	2.775	0	50	CFAA	
O=C(N[C@H]1CCCc2ccccc21)c1ccns1	1857704935	LSOKTJVSDADVTN-LBPRGKRZSA-N	258.346	2.951	0	50	CFAA	
O=C(C1CCCC1)N1CCO[C@@H](Cc2cccc(F)c2)C1	12001617	SKEGUFQIRYTHAZ-INIZCTEOSA-N	291.366	2.786	0	50	CFAA	
CC(C)CC(=O)NC[C@H]1CC(Cc2ccc(F)cc2)=NO1	12035605	LNJHOUROZRROCU-OAHLLOKOSA-N	292.354	2.675	0	50	CFAA	
CCOc1ccc(Br)cc1C(=O)OC	15446160	KBGPOLKFTBVLCH-UHFFFAOYSA-N	259.099	2.634	0	50	CFAA	
O[C@](Cc1ccncc1)(c1ccccc1)c1ccncc1	15782051	WKKZQTNBLFZMMN-GOSISDBHSA-N	276.339	2.955	0	50	CFAA	
Cc1cccc(CS(=O)(=O)NCc2ccccc2C)c1	16576958	ZHNHWMSNVUFXOZ-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
Cc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1	2386873	HBBXWMALJNZDOM-LBPRGKRZSA-N	279.336	2.515	0	50	CFAA	in-vitro
CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccc(Cl)cc1	6658301	UMLQXMOZFGLWBI-WCQYABFASA-N	281.739	2.724	0	50	CFAA	in-vitro
CCCO[C@@H]1CCCN(C(=O)Nc2ccnc(C)n2)CC1	332259927	DQHOZCIGUYLEQZ-CYBMUJFWSA-N	292.383	2.598	0	50	CFAA	
CC1(C)CN(C[C@H](O)c2cccc3ccccc23)C[C@@H]1O	815103658	RJBSMCIDUWTGMQ-IRXDYDNUSA-N	285.387	2.576	0	50	CFAA	
C[C@@H](Oc1ccc2c(c1)CCCNC2=O)c1ccccn1	952879137	NPZIZSIJIAJEEZ-GFCCVEGCSA-N	282.343	2.898	0	50	CFAA	
C[C@@H](C(=O)N1CC[C@@H]2CN(C)C[C@@H]21)c1ccc(Cl)cc1	1875297066	BFZDUCUHUCWFHB-KYOSRNDESA-N	292.810	2.606	0	50	CFAA	
C=CC(=O)N(Cc1cccc(C)c1C)[C@H](C)C(OC)OC	1875382492	CXPKUOHTUAAPID-CQSZACIVSA-N	291.391	2.825	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1cc2c(Cl)n[nH]c2cc1F	1775991483	FFXODHPEOWAPRP-RITPCOANSA-N	267.691	2.950	0	50	CFAA	
CCc1onc(C)c1CS(=O)(=O)c1cc(C)cc(C)n1	899483321	CGRAUIBXJGZCMS-UHFFFAOYSA-N	294.376	2.531	0	50	CFAA	
Cn1cnc2cc(NC3CCC(C(=O)O)CC3)ccc21	263386639	DCFJVXAWHHKQMY-UHFFFAOYSA-N	273.336	2.629	0	50	CFAA	
COC(=O)c1ccc(F)cc1[C@H](C)Oc1cccnc1N	147857278	GMFQSQNAGPWXPZ-VIFPVBQESA-N	290.294	2.730	0	50	CFAA	
CN(Cc1nc2ccccc2n1C)C(=O)c1cccs1	529135	YFTKJBNCJJPKBK-UHFFFAOYSA-N	285.372	2.907	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)c1ccc(O)nc1C(C)C	2100483908	ZVLOEOSEFLDQIK-LBPRGKRZSA-N	292.379	2.552	0	50	CFAA	
CCc1ccc(C(=O)Nc2cnn(C(C)C)n2)s1	2100539436	ILZKVXSNACGVSY-UHFFFAOYSA-N	264.354	2.735	0	50	CFAA	
Nc1cccc(-c2cn(CC[C@@H](O)c3ccccc3)nn2)c1	2325852846	VWULXAFDBYLQMQ-QGZVFWFLSA-N	294.358	2.651	0	50	CFAA	
O=C(CCN1CCCCC1)Nc1ccc2c(c1)CCC2	255027	IOEBNDZHYWOTCI-UHFFFAOYSA-N	272.392	2.990	0	50	CFAA	
CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1C	310800	GBUMXSGGGIUWGB-UHFFFAOYSA-N	255.383	2.642	0	50	CFAA	
CCc1ccc(CN2CCC(C(=O)NC(C)C)CC2)cc1	455498	VKFQPXUFLIQRLS-UHFFFAOYSA-N	288.435	2.986	0	50	CFAA	
COc1ccc(NC(=O)Nc2ccncc2)c(OC)c1	610393	TYDWRBYTYNJEPX-UHFFFAOYSA-N	273.292	2.743	0	50	CFAA	
OCCCCNc1ncnc2sc3c(c12)CCCC3	2374385	GCNVVZZKMNWHSI-UHFFFAOYSA-N	277.393	2.755	0	50	CFAA	
O=C(O)c1ccc(COc2ccc(F)cc2F)o1	2521384	LANXWLNRDPXBLQ-UHFFFAOYSA-N	254.188	2.835	0	50	CFAA	
O=C(O)Cc1ccccc1C(=O)Nc1ccc(F)cc1F	2555596	LJLOFJJFWQBSKL-UHFFFAOYSA-N	291.253	2.844	0	50	CFAA	
CCc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1	2882041	JSPZDQADOMKBKN-UHFFFAOYSA-N	296.326	2.796	0	50	CFAA	
Cc1ccnc([C@@H](Nc2ncc3c(ncn3C)n2)C2CC2)c1	2356170883	TWWBOKKLDDYZBL-AWEZNQCLSA-N	294.362	2.630	0	50	CFAA	
Nc1nc(Nc2ccc(Cl)cc2)nc(C(F)(F)F)n1	4737046	XPEOYFGMZUASEM-UHFFFAOYSA-N	289.648	2.870	0	50	CFAA	
Cc1ccc2[nH]cc(C(=O)N3CC[C@@H]4CCC[C@@H]43)c(=O)c2c1	342556122	LUPPZPSONINLFG-LRDDRELGSA-N	296.370	2.851	0	50	CFAA	
CCc1cccc2c(CCNCc3ncc[nH]3)c[nH]c12	111397671	LXFYMNOFLXQPQJ-UHFFFAOYSA-N	268.364	2.786	0	50	CFAA	
O=C(c1ccc2nccn2c1)N1CCc2ccccc2C1	68367283	YJSRZIIYGOKMDO-UHFFFAOYSA-N	277.327	2.533	0	50	CFAA	
Brc1c[nH]c(CNc2ccc3c(c2)CCO3)n1	310460572	VRLOWFFNGRAGNK-UHFFFAOYSA-N	294.152	2.719	0	50	CFAA	
COc1ccc2ccccc2c1CN(C)CCN(C)C	23281976	BXCZFBUEFPBTNM-UHFFFAOYSA-N	272.392	2.842	0	50	CFAA	
C[C@@H]1CN(CCCCOc2cccc(C=O)c2)C[C@@H](C)O1	20652900	IGDCSMWFIAUHNE-HUUCEWRRSA-N	291.391	2.767	0	50	CFAA	
CN1CCC(N(Cc2ccco2)C(=O)[C@H]2CC2(C)C)CC1	119405627	FPQCYRZRAOAOSL-OAHLLOKOSA-N	290.407	2.749	0	50	CFAA	
Cc1cc2c(c(-c3ccc(C)nc3C)c1)O[C@H](CN)C2	67842199	PMHKIGMZWZJHPV-AWEZNQCLSA-N	268.360	2.936	0	50	CFAA	
CCCC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1	36559378	UKBFDEIWWSPKDO-UHFFFAOYSA-N	262.353	2.954	0	50	CFAA	
Cc1ncc(CNC[C@H]2CCO[C@@H]2C(C)C)s1	328616584	BUFVPNCLMPCIAF-DGCLKSJQSA-N	254.399	2.602	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1ccc(Cl)cc1)CC(=O)N2	72117318	ZTUFDUQRRDPMBJ-LLVKDONJSA-N	275.739	2.856	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(C)C2)c(C)c1	71376013	ADQVPTVCHMSGJQ-LSDHHAIUSA-N	274.408	2.822	0	50	CFAA	
C[C@H](Nc1ncnc2sccc12)c1ccncn1	32529643	NMXLASJRJYRCCN-QMMMGPOBSA-N	257.322	2.654	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1N=c1cccc(-n2ccnc2)[nH]1	363724175	RKLQRPKKLUVZJW-QWHCGFSZSA-N	288.420	2.775	0	50	CFAA	
CC(C)=CCCNC(=O)N1CCSC2(CCOCC2)C1	241911222	UARYRWKWUVRMMM-UHFFFAOYSA-N	298.452	2.650	0	50	CFAA	
CN(C)c1ccc(CC(=O)N(C)C2CCSCC2)cc1	218900508	ZOJXJLLZBQJRJM-UHFFFAOYSA-N	292.448	2.649	0	50	CFAA	
CC[C@H](OC1CCCCC1)C(=O)NCc1cc(C)no1	128087661	PSCVLHHXTYEPCC-AWEZNQCLSA-N	280.368	2.727	0	50	CFAA	
Cc1nc(=O)c(Cl)c(-c2cc(F)cc(F)c2)[nH]1	215549895	PMLTYRLUJHXVKC-UHFFFAOYSA-N	256.639	2.677	0	50	CFAA	
CCCc1ccc(C(=O)NC[C@H]2CCCN(C)C2)cc1	71278846	PQWFKYMDTBAXLJ-OAHLLOKOSA-N	274.408	2.711	0	50	CFAA	
Nc1ccnc(C(=O)NCCCSc2ccccc2)c1	71638981	ZUMKHAGXQWZKJL-UHFFFAOYSA-N	287.388	2.576	0	50	CFAA	
O=C(c1cc[nH]c1C1CC1)N1CC[C@@H](O)c2ccccc2C1	376767463	JDGJBKXWFFCUFI-MRXNPFEDSA-N	296.370	2.972	0	50	CFAA	
COC[C@H]1CCN(Cc2cc3cc(F)ccc3n2C)C1	215500580	FZBRHBPZCGXCEF-LBPRGKRZSA-N	276.355	2.786	0	50	CFAA	
CC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O	44890687	NSGXAIZVEWMKRG-UHFFFAOYSA-N	278.311	2.653	0	50	CFAA	
CN1CCC[C@@H]1CNC(=O)N1CCC=C(c2ccccc2)C1	285579987	WQDFMUJFYYQDOW-QGZVFWFLSA-N	299.418	2.580	0	50	CFAA	
COc1ccccc1CCC(=O)N(C)C[C@H]1CCCCO1	221352284	VJWOOMGHHOHOBG-OAHLLOKOSA-N	291.391	2.655	0	50	CFAA	
COc1cccc2sc(NC(=O)[C@@H]3CCCCO3)nc12	160117607	MFLDOXOUBOPEOG-JTQLQIEISA-N	292.360	2.813	0	50	CFAA	
O=C(O)[C@@H]1CCCN(c2nc(-c3ccccc3)ns2)C1	263412274	MTKDQRFVFFOGOU-LLVKDONJSA-N	289.360	2.506	0	50	CFAA	
C[C@@H](c1ccccc1)N(CC1CCC1)C(=O)[C@@H](C)N	161581295	PDXYWKACQPXLBC-OLZOCXBDSA-N	260.381	2.724	0	50	CFAA	
Cn1nccc1-c1ccc(-c2nc(CO)cs2)cc1	426487368	MHFHPUMMXXOORG-UHFFFAOYSA-N	271.345	2.703	0	50	CFAA	
COc1ccc(C)cc1-c1c(N2CCCC2)cnnc1O	426495854	SJQFNOMKKMNDTR-UHFFFAOYSA-N	285.347	2.766	0	50	CFAA	
COc1ccc(C[C@@H]2COc3c(cccc3OC)C2)cn1	95521472	HXVLWTKAEDEVLV-ZDUSSCGKSA-N	285.343	2.893	0	50	CFAA	
COCCc1noc(C2CCN(C3CCCCC3)CC2)n1	96153012	ZGZAQPYZWFQCBL-UHFFFAOYSA-N	293.411	2.771	0	50	CFAA	
CNc1cc(C(=O)N[C@@H](C)C2=CCCCC2)ccn1	96167097	JHCDTLIUOPJUKY-NSHDSACASA-N	259.353	2.742	0	50	CFAA	
COCCCNc1nc(C)nc2c1Cc1ccccc1OC2	96180212	NPYSWNOBGMZZKE-UHFFFAOYSA-N	299.374	2.717	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1C	241081879	YRWGVPOEVCQBBK-KBCNZALWSA-N	293.366	2.861	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2)n1	295550739	HHZWTNSTAOBOKU-BYNSBNAKSA-N	285.391	2.748	0	50	CFAA	
Oc1cc(OC(F)F)cc(Br)c1F	263623387	GZTKGGWOWKYCOQ-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
O=C(O)[C@H](O)c1cc(Cl)cc(Cl)c1OC(F)F	263623248	FXXLGRWOLWIVIY-ZCFIWIBFSA-N	287.045	2.713	0	50	CFAA	
C[C@@H](CO)CCNC(=O)Nc1cc(F)ccc1Cl	299763151	HBMCBEXIFRRANS-MRVPVSSYSA-N	274.723	2.619	0	50	CFAA	
CO[C@H](C)C(=O)c1cccnc1NC(=O)OC(C)(C)C	725346566	IYZLTXNMTFJWQZ-SECBINFHSA-N	280.324	2.646	0	50	CFAA	
CC[C@H]1CCCN(C(=O)Cc2cc(C)no2)CC1	581552245	RDKDUNVFUYFISH-LBPRGKRZSA-N	250.342	2.564	0	50	CFAA	
C[C@@H]1CCCC[C@]1(CC(=O)O)NC(=O)OC(C)(C)C	686795088	VRLJNZOVSJPIMC-QMTHXVAHSA-N	271.357	2.935	0	50	CFAA	
CCOC(=O)c1nc(-c2ccc3c(c2)OCCO3)cs1	44672112	JIYUFDYTYRHMPU-UHFFFAOYSA-N	291.328	2.758	0	50	CFAA	in-vitro
Cc1c(C(=O)Nc2ccc3nc([C@H](C)O)[nH]c3c2)ccn1C	952974360	AQRSNWLVYWWCSF-JTQLQIEISA-N	298.346	2.515	0	50	CFAA	
Cc1cc(C(=O)Nc2ncc3c(n2)CCC(C)(C)C3)on1	408514822	SRWDCMDIFXIYNP-UHFFFAOYSA-N	286.335	2.540	0	50	CFAA	
O=C(Nc1cnc(-c2ccccc2)s1)[C@@H]1CCCN1	170070784	OFARXCCNMHUGRF-NSHDSACASA-N	273.361	2.501	0	50	CFAA	
Cn1nccc1[C@@H]1OCC[C@H]1CNc1ccncc1Cl	278736387	LIHHXUHAFGHMRB-IINYFYTJSA-N	292.770	2.658	0	50	CFAA	
COC(=O)c1cc(Br)c(F)cc1F	88190244	QISCYVLBJDKXOZ-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
OCc1cc2cnc(Cl)nc2n1C1CCCC1	168659435	ADHCEFBFOBDYEC-UHFFFAOYSA-N	251.717	2.692	0	50	CFAA	in-vitro
O=C(c1ccccn1)N(c1ccccc1)[C@@H]1CCOC1	192084688	UJGIYPYUPKORJM-CQSZACIVSA-N	268.316	2.517	0	50	CFAA	
CCN1CCC[C@@H]1CNc1cc(C(C)C)nc(C)n1	67754635	GZPLUOMTGHNIJB-CYBMUJFWSA-N	262.401	2.805	0	50	CFAA	
c1ccc(COC2CCN(C[C@H]3CCCNC3)CC2)cc1	72476642	MWOBFGQYQOXYLG-KRWDZBQOSA-N	288.435	2.667	0	50	CFAA	
Cc1ccc([C@H]2CN(c3nccnc3C)CCO2)c(C)c1	585085224	UDCORHUOMIJERY-MRXNPFEDSA-N	283.375	2.980	0	50	CFAA	
CSC[C@H](C)C(=O)NCc1ccc(-c2cnco2)cc1	585129948	CSAJOVPMTJSCQA-NSHDSACASA-N	290.388	2.957	0	50	CFAA	
CC(C)c1ccc(CNC(=O)[C@H]2CC(C)(C)CN2)cc1	1875279418	CPPZEQQCQAYNAK-OAHLLOKOSA-N	274.408	2.814	0	50	CFAA	
COc1ccc(CCN[C@H]2CCCC[C@@H]2OC)cc1	292701	KGOUXTPCLRWHSH-HOTGVXAUSA-N	263.381	2.785	0	50	CFAA	
Fc1ccccc1CN1CCN(c2ccccn2)CC1	240544	AUURBBQVPAJFLH-UHFFFAOYSA-N	271.339	2.543	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cnc2ccnn2c1C	1506411366	RFLZZBXUJSIJOT-CYBMUJFWSA-N	284.363	2.609	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cnc(SC)nc1	1506396762	NZQKAGQADVWMGB-LBPRGKRZSA-N	277.393	2.769	0	50	CFAA	
Cc1ccc(Cl)c(-c2nccn2CCO)c1F	1875246916	HNWXMRSYPAEDGK-UHFFFAOYSA-N	254.692	2.643	0	50	CFAA	
CC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1	121898	IJXYLILRNVOJNF-UHFFFAOYSA-N	258.321	2.927	0	50	CFAA	in-vitro
Nc1ccc(Br)cc1I	342176	HHTYEQWCHQEJNV-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)Nc2ccc(C(N)=O)cc2)cc1	6742223	IQIVXQVGBZXVDY-UHFFFAOYSA-N	269.304	2.738	0	50	CFAA	
Cc1nc2ccccc2nc1C(=O)C1CCOCC1	1772814500	CKLVCGXFXKDBSO-UHFFFAOYSA-N	256.305	2.548	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)cc1	5113003	LQZVRFDQJKASSG-OAHLLOKOSA-N	286.375	2.503	0	50	CFAA	
CN(c1ncccc1CNCc1ncc[nH]1)C1CCCCC1	11820171	PANFRPVXAOHEQL-UHFFFAOYSA-N	299.422	2.863	0	50	CFAA	
CNC(=O)c1csc2nc(-c3ccc(F)cc3)cn12	11902485	GJQAAMFOFSVSAC-UHFFFAOYSA-N	275.308	2.562	0	50	CFAA	
CCc1c(C(=O)Nc2nccs2)nnn1-c1ccccc1	19812614	ANSBQQIPFAAFIY-UHFFFAOYSA-N	299.359	2.539	0	50	CFAA	
Cc1cccc2ncnc(N(C)Cc3ccc(N)nc3)c12	127112978	QVTUTLHSWVNHJO-UHFFFAOYSA-N	279.347	2.552	0	50	CFAA	
CC(C)(C)[C@@H]1C[C@H](NC(=O)N[C@H]2CC=CCC2)CCO1	408031429	UGXMWDDFPCPIIE-MJBXVCDLSA-N	280.412	2.988	0	50	CFAA	
CC(C)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1	1712517	UHIDYCYNRPVZCK-UHFFFAOYSA-N	258.321	2.588	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1	2989305	KPIHFYAKGMKFGI-UHFFFAOYSA-N	274.364	2.773	0	50	CFAA	
O=C(Nc1ccc(F)cn1)NC1Cc2ccccc2C1	122698992	BRGZLJVETUWIPO-UHFFFAOYSA-N	271.295	2.510	0	50	CFAA	
Cc1ccc([C@@H](NCC2(O)CCC2)c2ccccn2)cc1	572818411	DFHMXVBDGUXNRV-QGZVFWFLSA-N	282.387	2.984	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)C2(C(=O)O)CC2)C1	154911373	GTGIIBTWFZUUJF-OLZOCXBDSA-N	287.359	2.564	0	50	CFAA	
CC(C)C[C@@H]1CCCN1C(=O)c1cc(O)nc(C2CC2)n1	581616253	HKPNTGWMYILNBW-LBPRGKRZSA-N	289.379	2.710	0	50	CFAA	
CCc1nsc(N[C@@H](C)Cc2c(C)noc2C)n1	267407244	QUJKWYDACQEZSA-ZETCQYMHSA-N	266.370	2.748	0	50	CFAA	
CCc1nocc1CN1CCC[C@@H]1c1ccc(OC)cn1	934341555	NXRSGOXNKVPVSL-MRXNPFEDSA-N	287.363	2.978	0	50	CFAA	
CCNC(=O)N(C)C[C@@H]1CCN(Cc2ccc(C)s2)C1	874433700	OUKZDAVDCBOARC-ZDUSSCGKSA-N	295.452	2.540	0	50	CFAA	
CCc1ccnc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)c1	952995643	SLGCGZNXNXIRIU-UHFFFAOYSA-N	298.268	2.649	0	50	CFAA	
Cc1nc(N[C@@H]2C[C@H](C)O[C@@H]2C)cc(-c2ccccn2)n1	1875269387	LJVSMOOOKIHMJF-MISXGVKJSA-N	284.363	2.825	0	50	CFAA	
Cc1ccc(C)c(C(=O)N[C@@H]2CCc3nc(C)[nH]c3C2)c1	1775991199	IJDOJBMMEACRHI-CYBMUJFWSA-N	283.375	2.622	0	50	CFAA	
Cc1nc(CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)oc1C	253085999	AFQUIHWXSHJAPV-KFWWJZLASA-N	278.396	2.807	0	50	CFAA	
CCC(CC)(CNc1ccnc2cccnc12)C(=O)O	263184725	WMKOOCPECHTXMB-UHFFFAOYSA-N	273.336	2.933	0	50	CFAA	
O=C(NC1[C@H]2CCCC[C@H]12)c1cc(-c2ccco2)[nH]n1	2325742095	IEYTUZHRMNGILT-UWVGGRQHSA-N	271.320	2.588	0	50	CFAA	
CC1(C)CN(C(=O)C2CCCCCCC2)[C@@H]2COC[C@H]2O1	845016945	YCQCNEFLXKFHOV-HUUCEWRRSA-N	295.423	2.752	0	50	CFAA	
CC[C@H](C)CN(C)S(=O)(=O)c1cc(Cl)ccc1O	2325870320	SKCGDEDWVWRXNM-VIFPVBQESA-N	291.800	2.712	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@@H](C(F)(F)F)C1	216308095	FZQHRSMRHOQSOY-SFYZADRCSA-N	297.273	2.507	0	50	CFAA	
Cn1cnnc1-c1cccc(NC(=O)c2ccc(F)cc2)c1	114779	PTGZFPKWPWMNBM-UHFFFAOYSA-N	296.305	2.874	0	50	CFAA	
O[C@@H](COC[C@@H]1CC=CCC1)Cn1cnc2ccccc21	180987	UEBKCGDQDVQRRE-HUUCEWRRSA-N	286.375	2.770	0	50	CFAA	
OCCn1c(-c2ccccc2)cn2c3ccccc3nc12	183649	XXBXEYPJLVNJQC-UHFFFAOYSA-N	277.327	2.948	0	50	CFAA	
CN1C(=O)c2ccccc2N[C@@H](c2ccccc2)N1C	1857795677	MMWCOGAIFQSNFC-OAHLLOKOSA-N	267.332	2.730	0	50	CFAA	
O=C(O)[C@@H]1C=CCC[C@H]1C(=O)Nc1cccc(Cl)c1	398295	DOORBDUDTXPZOW-VXGBXAGGSA-N	279.723	2.946	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1	409059	JKRIULAJORWCLQ-UHFFFAOYSA-N	263.318	2.501	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1	1210480	NVZXZKYUIWMRJL-NSHDSACASA-N	285.299	2.791	0	50	CFAA	
C[C@H](Nc1ncc2c(ncn2C)n1)C1=CCCCC1	2356159461	BHDLIPGGQOCJMN-JTQLQIEISA-N	257.341	2.664	0	50	CFAA	
CCN(CC)CCCNC(=S)Nc1ccccc1	2703215	HYCYOGKGXROLTL-UHFFFAOYSA-N	265.426	2.705	0	50	CFAA	
CCCCNCCOCCOc1ccc(F)cc1	2981147	LGBHWBHZYZRPRY-UHFFFAOYSA-N	255.333	2.611	0	50	CFAA	
COCCCN[C@H](c1ccccc1)c1ccncc1	4092293	JVNAQQVGWZENIE-MRXNPFEDSA-N	256.349	2.797	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)NCc2ccncc2)cc1C	4973689	ZDGCSKKXYSKJNN-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
Cc1onc(C(=O)O)c1COc1ccccc1Cl	6658358	RGXQIXVPWCUTJK-UHFFFAOYSA-N	267.668	2.914	0	50	CFAA	
CCCCNC(=O)c1ccccc1NC(=O)c1ccncc1	10473110	DADCULXWCPBHHF-UHFFFAOYSA-N	297.358	2.864	0	50	CFAA	
CCOCCOc1ccccc1NC(=O)c1ccncc1	10506702	JUHGIIYKGKHMSD-UHFFFAOYSA-N	286.331	2.749	0	50	CFAA	
Cc1nn(-c2ccccc2)cc1CN1CCCC[C@H]1[C@H](C)N	225362998	QWODRMFPDPNWKV-KSSFIOAISA-N	298.434	2.882	0	50	CFAA	
C[C@@H](Cn1cncn1)C(=O)Nc1ccc(Cl)c(Cl)c1	8714371	IXSQDFBXXUHJKW-QMMMGPOBSA-N	299.161	2.860	0	50	CFAA	
COC(=O)c1ccccc1CN1CCC[C@@](C)(OC)CC1	280325367	QQKLJGHSTTVVNL-QGZVFWFLSA-N	291.391	2.864	0	50	CFAA	
Cc1ccc(CN[C@H](C)c2ccncc2Cl)c(=O)n1C	421854542	LRGPBGZOGCGMAS-LLVKDONJSA-N	291.782	2.593	0	50	CFAA	
Cc1cnc(CNCc2nc3ccc(C)c(C)c3[nH]2)cn1	67982150	GQIRWDRDIFDFCG-UHFFFAOYSA-N	281.363	2.568	0	50	CFAA	
CC1(C)C[C@H](c2nc(-c3nc[nH]n3)no2)c2ccccc2O1	351190442	WDUAIKAMWHSVDL-JTQLQIEISA-N	297.318	2.548	0	50	CFAA	
CCOC(=O)N1CCC(N(C)[C@H](C)c2ccncc2)CC1	65465499	MHQCTOWYDRRJSL-CYBMUJFWSA-N	291.395	2.695	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C[C@@H](C)CC(C)C)C1	252537780	MHWLXAGRVWUKOX-KBPBESRZSA-N	255.402	2.944	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccco2)C1	154900953	VMOJEIAOERJQAA-GFCCVEGCSA-N	280.368	2.769	0	50	CFAA	
O=C(O)CSCC(=O)Nc1ccc(Cl)c(Cl)c1	168613	SJOZNQARCZFTGS-UHFFFAOYSA-N	294.159	2.750	0	50	CFAA	
O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1cccc(Cl)c1	229384994	ODFPTXGCNGHMSJ-KGLIPLIRSA-N	278.783	2.697	0	50	CFAA	
CCc1cc(NC[C@H](C)n2nc(C)cc2C)n2nccc2n1	72429711	CWFARFBFTQUZMD-ZDUSSCGKSA-N	298.394	2.778	0	50	CFAA	
Cc1ccc(F)cc1-c1nccc(N2CCC[C@H](O)C2)n1	215925377	IJOWBKJYWMIBLI-ZDUSSCGKSA-N	287.338	2.552	0	50	CFAA	
O=C(O)CCCN1CCC[C@@H]1Cc1cccc(F)c1	172074013	GHSMTGOJXLPHJE-CQSZACIVSA-N	265.328	2.697	0	50	CFAA	
COC[C@H]1CCN(Cc2cnc(-c3cccc(C)c3)nc2)C1	215884883	JHZWHZASAOHYGZ-HNNXBMFYSA-N	297.402	2.920	0	50	CFAA	
Cc1ccc(-c2noc(CNC(=O)C3CCCC3)n2)cc1	72116019	QKVMOKXCXLRLKG-UHFFFAOYSA-N	285.347	2.851	0	50	CFAA	
Cc1nnc(COC(=O)c2sccc2Cl)n1C1CC1	253418674	ASCYCKWUJGROET-UHFFFAOYSA-N	297.767	2.993	0	50	CFAA	
Cn1nc(-c2cc(F)cc3c2O[C@@H](CN)C3)c2ccccc21	71278872	KPNCPUHUIIXEGC-GFCCVEGCSA-N	297.333	2.642	0	50	CFAA	
Cc1[nH]nc2ncc(CN3CCOc4ccccc43)cc12	360987716	SWXZNQDTCORHSV-UHFFFAOYSA-N	280.331	2.665	0	50	CFAA	
COC(=O)[C@]12c3ccccc3[C@@H]3c4ccccc4[C@@H]1[C@@H]32	216352688	UEWLGIRFRBRYDT-BVIKNXMNSA-N	262.308	2.970	0	50	CFAA	
CC(C)c1nccc(N2CC[C@]3(CCCOC3)C2)n1	376481052	USQAKQZBMGWIQE-OAHLLOKOSA-N	261.369	2.607	0	50	CFAA	
Cc1noc([C@H](NC(=O)c2ccccc2)c2ccccc2)n1	368928758	BENFFMMKKJKZQM-OAHLLOKOSA-N	293.326	2.897	0	50	CFAA	
COCCCCNc1cncc(Br)c1	157360991	RZNIBQHKADGXPP-UHFFFAOYSA-N	259.147	2.683	0	50	CFAA	
Cn1ncc2c(N3CCC[C@@H]3c3cccnc3)ccnc21	341448687	BXYXMMFJTKHWIA-CQSZACIVSA-N	279.347	2.705	0	50	CFAA	
Cc1noc([C@H]2CCN(C(=O)c3cccc(C)c3C)C2)n1	334430192	JJCLIRNDVGWRCE-ZDUSSCGKSA-N	285.347	2.625	0	50	CFAA	
Cc1csc(N2CCC(C(=O)N3CCCCC3)CC2)n1	77338028	NLMLRMMNRVAYRI-UHFFFAOYSA-N	293.436	2.680	0	50	CFAA	
O=S(=O)(C1CC1)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2	225713810	HBNFAQGRMQECEK-HUUCEWRRSA-N	289.400	2.799	0	50	CFAA	
O=C(Nc1ccccc1-c1ccncc1)NC1(CO)CCC1	178161493	HORNORDDWIHOPT-UHFFFAOYSA-N	297.358	2.785	0	50	CFAA	
Cc1[nH]nc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1Cl	426641560	OXLCSVNHSBDHAA-OUAUKWLOSA-N	279.771	2.704	0	50	CFAA	
Cc1cc(CC(=O)NCC2(CC(C)C)CCC2)on1	516931213	QKWYNEWKCUNPCW-UHFFFAOYSA-N	264.369	2.858	0	50	CFAA	
N[C@H]1CC[C@@H]([C@H]2CC(=O)Nc3cc4[nH]ncc4cc32)CC1	243914674	BJHRHIRUCZDYHK-ADEWGFFLSA-N	284.363	2.506	0	50	CFAA	
CN1C(=O)/C(=C2\NC[C@H](c3ccccc3)O2)c2ccccc21	252509965	YZIIPKRMMDCSOM-XNSRXUQDSA-N	292.338	2.693	0	50	CFAA	
CCN(Cc1cc(O)ccc1Cl)C[C@@H](C)OC	625443316	KJXZYIUHVDFACF-SNVBAGLBSA-N	257.761	2.902	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@H]2O	257356470	IGPOPFXCSGWCLM-PNVOZDDCSA-N	288.387	2.580	0	50	CFAA	
CC(C)c1nc(CNC(=O)C[C@H](C)n2ccnc2)cs1	299782203	XFLAXHAUWXIMRC-NSHDSACASA-N	292.408	2.731	0	50	CFAA	
CCCn1nccc1C(=O)N[C@@H](C)c1csc(C)n1	584899835	IOLBKNZNNBXQJN-VIFPVBQESA-N	278.381	2.549	0	50	CFAA	
Cc1nc2cc(C(=O)O)cc(Br)c2o1	214565112	WWBFCZQNTBKTTH-UHFFFAOYSA-N	256.055	2.597	0	50	CFAA	
CSCC[C@@H](NCc1cccc(C)c1C)C(=O)O	170612814	KVQVONQTNMQOBJ-CYBMUJFWSA-N	267.394	2.599	0	50	CFAA	
CO[C@@H](C)c1noc(COc2ccc(C)c(F)c2)n1	193587807	BHLOHLGCVHZTNY-VIFPVBQESA-N	266.272	2.804	0	50	CFAA	
Cc1ccc2oc(N3C[C@@H](C)C(O)[C@H](C)C3)nc2c1	664350025	OLGVNUXPCMLZDF-GHMZBOCLSA-N	260.337	2.589	0	50	CFAA	
C[C@]1(CNCc2nncn2-c2ccccc2)CCCS1	583650740	ABABZGVCTKHIIL-OAHLLOKOSA-N	288.420	2.643	0	50	CFAA	
CC[C@H](Cn1ccnc1)Nc1nc2ccccc2o1	1506399880	RGVCQMGVTONBGK-LLVKDONJSA-N	256.309	2.915	0	50	CFAA	
Cc1cc(-c2cc(N)nc(N3CCCC3)n2)ccc1F	1506405197	VICSTSWSPLYYAD-UHFFFAOYSA-N	272.327	2.774	0	50	CFAA	
c1ccc(CCN[C@@H]2CCCC23CCOCC3)nc1	225635620	PVGAXYZXIVGTND-OAHLLOKOSA-N	260.381	2.563	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)[C@H]1CCCO1	6698789	FIUXJJITFIRDSC-PRHODGIISA-N	271.719	2.776	0	50	CFAA	
NC(=O)/C=C\c1ccccc1OCc1ccc(F)cc1	1772491333	KYJBWFUOGQCNEI-YFHOEESVSA-N	271.291	2.903	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1cc(=O)c3ccccc3o1)C2	1772811741	XZPWKBMGUZLMJK-GTNSWQLSSA-N	283.327	2.665	0	50	CFAA	
C[C@@H]1CCc2sc(C(=O)NC3=NCCS3)cc2C1	5174012	MYFKRZPROPMRDI-MRVPVSSYSA-N	280.418	2.706	0	50	CFAA	
O=C(NCc1ccc(Br)cc1)c1ccoc1	12274751	MSTMEJAEAPSANB-UHFFFAOYSA-N	280.121	2.972	0	50	CFAA	
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)C1CC1	14567904	PAXVQJUFMXMIQL-UHFFFAOYSA-N	272.348	2.661	0	50	CFAA	
COc1ccc(CCC(=O)Nc2cccnc2)cc1OC	15435637	CPAQTKWZGDXJAV-UHFFFAOYSA-N	286.331	2.670	0	50	CFAA	
O=C(NCCN1CCCCC1)c1cc2c(s1)CCCC2	16604804	OYTGCZXIKASLDR-UHFFFAOYSA-N	292.448	2.843	0	50	CFAA	
OC[C@@H]1CCCCCN1Cc1ccc(-n2ccnc2)cc1	157122786	PGJPLZNBBROMEK-KRWDZBQOSA-N	285.391	2.609	0	50	CFAA	
CCc1nnc([C@@H](C)N2CCO[C@@H](C3CCCCC3)C2)o1	329697137	YDJMJYNIBLIAOE-TZMCWYRMSA-N	293.411	2.974	0	50	CFAA	
Cc1nc(-c2nccn2Cc2ncccc2Cl)cn1C	1875243749	VPBOZWLUMLUFMX-UHFFFAOYSA-N	287.754	2.689	0	50	CFAA	
COc1cc(-c2cccnc2N(C)C)cc(OC)c1OC	1239643235	DETBBNVYEDBLFE-UHFFFAOYSA-N	288.347	2.840	0	50	CFAA	
C=CC(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1	863971451	UDKOSAHXOLZIKA-UHFFFAOYSA-N	282.299	2.644	0	50	CFAA	
CN(Cc1cn(-c2ccc(C(F)(F)F)cc2)nn1)C1CC1	1875269027	YDUZDPFXPKGVJS-UHFFFAOYSA-N	296.296	2.880	0	50	CFAA	
CCN(CC)C(=O)CCc1cc2cccnc2nc1C	1875321589	NSOVBLMLPOYJAJ-UHFFFAOYSA-N	271.364	2.739	0	50	CFAA	
CC[C@H](CCO)N(C=O)Cc1csc(C(F)(F)F)c1	1875326036	YJHAAFUSZAYGRF-SNVBAGLBSA-N	295.326	2.886	0	50	CFAA	
COc1ccc(-n2nc(C)nc2[C@H]2CC[C@@H](OC)C2)cc1	1875331201	UZLHHASTSMTLCC-SWLSCSKDSA-N	287.363	2.867	0	50	CFAA	
O=C(c1ccc(Cl)c(N2CCCC2)n1)N1CCCC1	1875310185	HXPHLJUJAZIFOA-UHFFFAOYSA-N	279.771	2.571	0	50	CFAA	
Cc1nc(-c2ccc(OC[C@@H]3C[N@@]3C3CCC3)cc2)no1	1875379052	MIFNQCORBBYRLZ-LIRRHRJNSA-N	285.347	2.661	0	50	CFAA	
COc1ccc([C@H](NC(=O)c2n[nH]cc2C)C2CCC2)cc1	885403084	QEUHFHVVAAEPJC-MRXNPFEDSA-N	299.374	2.998	0	50	CFAA	
CC(C)(C)c1nnc(NC(=O)C[C@@H]2C[C@H](O)C2(C)C)s1	1775999573	UGZMFSJCUPDETG-IUCAKERBSA-N	297.424	2.571	0	50	CFAA	
CCCC(=O)N(CC)[C@@H]1CCN(Cc2ccccc2)C1	186325586	GBZHADGIGIJYLP-MRXNPFEDSA-N	274.408	2.910	0	50	CFAA	
CO[C@H]1CCCN(Cc2ccc3c(c2)CCO3)CC1	378629170	DNVVINRVNPCVIQ-HNNXBMFYSA-N	261.365	2.622	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1cccc(F)c1	853316	NHIJIIJIKBVZRT-UHFFFAOYSA-N	273.263	2.849	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@](C)(C(=O)O)C1	575631107	XCPMDVSCEXNFGR-ZANVPECISA-N	257.330	2.545	0	50	CFAA	
CC[C@H](COC)n1cc(-c2ccc(OC)cc2)nn1	2325772832	SDITXAWTDIOTGZ-GFCCVEGCSA-N	261.325	2.551	0	50	CFAA	
CN(Cc1cccc(F)c1)C(=O)CCCc1cnccn1	2325807928	JNTUNIYKATULAV-UHFFFAOYSA-N	287.338	2.597	0	50	CFAA	
O=C(c1cc2c(OC(F)F)cccc2[nH]1)N1CCC1	122608189	XBPRYIIRHIDZNC-UHFFFAOYSA-N	266.247	2.615	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1	29474	MWLDTINHWDXKLQ-LLVKDONJSA-N	279.336	2.865	0	50	CFAA	
O=C(c1ccccc1)C1CCN(C(=O)C(F)(F)F)CC1	110158	UPPIHSRTATYQHY-UHFFFAOYSA-N	285.265	2.670	0	50	CFAA	
O=C(Nc1cc(Cl)ccc1Cl)N1CCOCC1	395470	LAIKUCSMRHPGBN-UHFFFAOYSA-N	275.135	2.858	0	50	CFAA	
O=C(Nc1ccccn1)c1cc(-n2cnnc2)ccc1Cl	1075616	QKCBITZDTBBHAW-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
CC(=O)Nc1ccc(I)c(C)c1C	2519654	YVHFFADNBCKFJI-UHFFFAOYSA-N	289.116	2.866	0	50	CFAA	
Cc1cc(O[C@H](C)C(=O)O)c2c(C)c(C)c(=O)oc2c1	2555592	KAZIEQWMUFVXSZ-SNVBAGLBSA-N	276.288	2.570	0	50	CFAA	
COc1ccc(CCN/C=C2\C(=O)Nc3ccccc32)cc1	3877203	KMZGCJPGHFZMAM-VBKFSLOCSA-N	294.354	2.821	0	50	CFAA	
COc1ccc(OC[C@H](O)CNc2ccc(C)cc2)cc1	4331436	HNKILEPFUQPLMX-OAHLLOKOSA-N	287.359	2.855	0	50	CFAA	
Cc1cccc(OCC(=O)O[C@H](C)CN2CCCCC2)c1	4552895	YRDMVCKPFQCGNE-OAHLLOKOSA-N	291.391	2.791	0	50	CFAA	
c1ccc(OCCOCCSc2ncccn2)cc1	4913851	GRLKNHIFESWAJK-UHFFFAOYSA-N	276.361	2.664	0	50	CFAA	
Cc1cccc(OCC(=O)NCc2ccccc2F)c1	7755689	JMJMTXYAGFMZJZ-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
CC[C@H]1C([C@@]2(O)C[C@H]3C=C[C@H]2C3(OC)OC)=CC[C@H]1C	101141074	FDRUAPZRHXMOJV-DFMBRWPFSA-N	278.392	2.905	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)o1	248159000	WSMPWDFCLKOMTB-GHMZBOCLSA-N	282.771	2.632	0	50	CFAA	
COc1cc(Br)ccc1NC(=O)C(F)(F)F	115631384	UVYVBQRJKKBAHG-UHFFFAOYSA-N	298.058	2.959	0	50	CFAA	
COc1cc(-c2nc(C(C)C)nn2-c2ccccn2)ccn1	65464346	UEYJYUBYHUBIOB-UHFFFAOYSA-N	295.346	2.856	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)NC[C@H]1CCCN(C)C1	67804341	RHLKNFBLBQJGDU-GFCCVEGCSA-N	295.452	2.647	0	50	CFAA	
COC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C	301801	VGLRSQNHWBATKM-UHFFFAOYSA-N	258.273	2.951	0	50	CFAA	
COCCCNC(=O)[C@@H](C)Sc1ccc(C)cc1	31866808	IWBRSSLWEQQPKD-GFCCVEGCSA-N	267.394	2.628	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2ccc(C)cc2O)C1	77299007	RAMDCXWWXNMAAZ-AWEZNQCLSA-N	291.391	2.979	0	50	CFAA	
COCCC1(C(=O)Nc2ccc3nc(S)oc3c2)CC1	120987182	VIKBAXSMEJSHMF-UHFFFAOYSA-N	292.360	2.872	0	50	CFAA	
O=C(NCCCOc1ccccc1)N1C[C@H]2CC[C@H]1C2	120392059	QRGGZOUWQLLZKK-KBPBESRZSA-N	274.364	2.649	0	50	CFAA	
c1ccc(OCc2nnn(CC3CCCCC3)n2)cc1	330126578	CBQXEHOEBFYBSV-UHFFFAOYSA-N	272.352	2.832	0	50	CFAA	
C[C@@H]1C[C@H]1c1ccc(CN(C2CC2)S(=O)(=O)C2CC2)o1	122907486	NNDXAJMZRWDOBY-QMTHXVAHSA-N	295.404	2.860	0	50	CFAA	
C[C@H](NC(=O)c1cc(O)cc(O)c1)c1cccc(F)c1F	152887096	IJMGFZJDVBNTRU-QMMMGPOBSA-N	293.269	2.867	0	50	CFAA	
COc1c(F)cc(Br)cc1C1(C(=O)O)CC1	258494745	JLCRGOKBXJQODX-UHFFFAOYSA-N	289.100	2.713	0	50	CFAA	
C[C@@H](C[C@H](O)c1ccc(F)cc1)Nc1cnccn1	154115597	WXPYBZINUVBFIN-GWCFXTLKSA-N	261.300	2.540	0	50	CFAA	
COc1cccc2c(N)c(Br)cnc12	41702211	YJFNXCMCFQYSLD-UHFFFAOYSA-N	253.099	2.588	0	50	CFAA	in-vitro
O=C(/C=C/c1ccc[nH]1)N1CC[C@H](Cc2ccncc2)C1	368932925	PKZICMXKJZBYPJ-NHZBNJEXSA-N	281.359	2.514	0	50	CFAA	
Cn1nnnc1CN1CCC[C@@H]1c1cccc2ccccc12	371488920	WUNANNUCYGKRAP-MRXNPFEDSA-N	293.374	2.700	0	50	CFAA	
c1ccc2c(c1)CN(CCC1OCCO1)CC21CCC1	239722358	CCLVNUAVFWOLIG-UHFFFAOYSA-N	273.376	2.687	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl)N1CCNCC1	237800492	APNQIONQZPVORK-VXGBXAGGSA-N	299.201	2.529	0	50	CFAA	
C[C@@H](CC1CCCC1)C(=O)N[C@H]1CCc2cncn2C1	606442679	ZEOMKWTZESNADR-JSGCOSHPSA-N	275.396	2.531	0	50	CFAA	
OC[C@H]1CCCCN1Cc1ncc(-c2ccccc2F)o1	159113072	IADVHHXKSBNJJG-GFCCVEGCSA-N	290.338	2.828	0	50	CFAA	
COc1cccc(Oc2ncccc2C(=O)O)c1OC	40451282	NNJPKEDZLAKOKB-UHFFFAOYSA-N	275.260	2.589	0	50	CFAA	
C[C@H]1CC[C@]2(CCN(C(=O)NCCc3cccnc3)C2)C1	336593152	UCGBUBBOYQLNIK-YOEHRIQHSA-N	287.407	2.846	0	50	CFAA	
CCOc1cccc(CNS(=O)(=O)c2cccs2)c1	48667801	JMIVVEQQLDYZSL-UHFFFAOYSA-N	297.401	2.625	0	50	CFAA	
Cc1ccc(NC(=O)N(C[C@@H]2CCOC2)C2CC2)c(C)n1	176746384	LBKHHIYWDZQORF-ZDUSSCGKSA-N	289.379	2.731	0	50	CFAA	
NC(=O)c1ccccc1-c1ccc(NC2CCCC2)nn1	97402592	POQYHCYWDJLMJS-UHFFFAOYSA-N	282.347	2.597	0	50	CFAA	
Cc1noc(C)c1CN1C[C@@H](Cc2ccccc2)CC1=O	95519896	NOBPFQDLNNJZJH-HNNXBMFYSA-N	284.359	2.883	0	50	CFAA	
Cc1onc(-c2ccccc2)c1-c1nc2c([nH]1)CCNC2	95354529	OKTLPUIHLZCRTN-UHFFFAOYSA-N	280.331	2.686	0	50	CFAA	
Cc1cc2ccccc2n1CCN(C)C[C@H]1CCCN1C	244840341	ULGZHJCFCJJDAO-QGZVFWFLSA-N	285.435	2.976	0	50	CFAA	
CCCc1cnc(C)nc1N[C@@H]1CCC[C@H]1N(C)C	823012030	GALJQCQCYCXIHY-ZIAGYGMSSA-N	262.401	2.632	0	50	CFAA	
c1cc2c(NCCCC[C@H]3CCCO3)nc[nH]c-2n1	820385556	NNRHJFHDZVSFQU-NSHDSACASA-N	260.341	2.671	0	50	CFAA	
CCCOC1CCN(C[C@H](N)c2ccccc2)CC1	584904632	SWSSDVBQQMTKOS-INIZCTEOSA-N	262.397	2.577	0	50	CFAA	
CS[C@H](C)CCN1CCN(Cc2cccc(O)c2)CC1	670446649	XGPJMTMQKMIOHQ-CQSZACIVSA-N	294.464	2.651	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CN1CC[C@H](C(C)(C)C)[C@H](O)C1	408203935	FSESYYSTOFBFHV-UONOGXRCSA-N	293.455	2.936	0	50	CFAA	
C[S@@](=O)Cc1ccccc1NC(=O)c1cccs1	185959587	QTUMATTVAUFSKD-GOSISDBHSA-N	279.386	2.879	0	50	CFAA	
COc1cc(CNC[C@H]2CCO[C@@H]2C(C)C)cc(OC)c1	275207766	ANXPAPKOMAZAKP-RHSMWYFYSA-N	293.407	2.855	0	50	CFAA	
CCc1cnccc1NC(=O)[C@@H]1CCCO[C@@H]1CC	277020617	MRHLYWKQKZRZBC-TZMCWYRMSA-N	262.353	2.788	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)NC2(C)CCC2)c1C	188729791	RBSMKPUEQHOLSM-UHFFFAOYSA-N	260.337	2.626	0	50	CFAA	
CC(C)c1ccc2ncnc(N3CCN(C)CC3)c2c1	647844274	XMBHSZYBPFHGLX-UHFFFAOYSA-N	270.380	2.505	0	50	CFAA	
O=C(O)c1csc(NC(=O)c2ccc3n[nH]cc3c2)c1	565340775	FNFSSSAHOPMNHM-UHFFFAOYSA-N	287.300	2.575	0	50	CFAA	
Cc1nc([C@@H]2CCN(Cc3ccc(F)c(C)c3)C2)n[nH]1	585117238	VXLYDPAGDSFINQ-CYBMUJFWSA-N	274.343	2.550	0	50	CFAA	
O[C@H]1CN(Cc2cc(F)c(Cl)cc2Cl)C[C@@H]1F	1616117489	HSPVPSPIOTUVRI-QWRGUYRKSA-N	282.117	2.647	0	50	CFAA	
CCOc1ccc([C@@H](C)NC(=O)c2ccncc2)cc1	13329488	FSZVVONJDDJVOE-GFCCVEGCSA-N	270.332	2.971	0	50	CFAA	
Cc1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1	2700685	MLCMIFUNBASUNK-UHFFFAOYSA-N	266.300	2.594	0	50	CFAA	
CC(C)NCCOCCOc1ccc(Cl)cc1	2981158	ZDCKDXYNHGMOAF-UHFFFAOYSA-N	257.761	2.733	0	50	CFAA	
NNC(=S)Nc1c(Cl)cc(Cl)cc1Cl	2528166	IPEREKAJLQANCE-UHFFFAOYSA-N	270.572	2.807	0	50	CFAA	in-vitro
C[C@H](C(=O)NC(C)(C)C)N1CCC[C@@H](C(F)(F)F)C1	229226146	ICTIAHMQDNNUBO-NXEZZACHSA-N	280.334	2.564	0	50	CFAA	
c1ccc(CCC[C@H]2CN(Cc3ncc[nH]3)CCO2)cc1	12316414	QEOJDZJEEREYBT-INIZCTEOSA-N	285.391	2.633	0	50	CFAA	
Nc1cc(Br)c(Br)cc1F	15444492	UZLXPHMFANBUEQ-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	
O=C(O)c1cc(Br)c(Br)s1	134683	USFXRYVNRUMABJ-UHFFFAOYSA-N	285.944	2.971	0	50	CFAA	in-vitro
C[C@H](C(=O)O)N(C(=O)c1cc2cccc(F)c2o1)C1CC1	675982500	MFDHJTUZDGQFQM-MRVPVSSYSA-N	291.278	2.650	0	50	CFAA	
Cc1c(C)c(C)c(S(=O)(=O)NC2CC2)c(C)c1C	6700034	ZYDQFYWFYLAKQA-UHFFFAOYSA-N	267.394	2.669	0	50	CFAA	
NC[C@H]1CCCCN1C(=O)c1cc(-c2ccccc2)ccn1	911718463	BBKKHEYCTJSICR-MRXNPFEDSA-N	295.386	2.702	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC12CCC(C(=O)O)CC2	1857784174	JZUOYYJIMVGQMC-LOIXOFCESA-N	283.368	2.935	0	50	CFAA	
C[C@H]1CC2(CC[C@H]1NCCc1ccccc1F)OCCO2	1875298782	NFAVGVCXWBHFII-XJKSGUPXSA-N	293.382	2.890	0	50	CFAA	
Cc1ccc(F)cc1SC[C@@H](O)[C@H]1CCCO1	1875291180	QMCRTGJBNVAUQD-VXGBXAGGSA-N	256.342	2.766	0	50	CFAA	
Cc1cnccc1[C@@H](C)NCC(C)(C)C1(O)CCOCC1	1875284816	OGKATVRBPDBDRQ-CQSZACIVSA-N	292.423	2.608	0	50	CFAA	
C=CC(=O)N(Cc1nonc1C)C[C@H]1C(C)=CCC[C@@H]1C	1875374703	XZTKQYMYKFGNAL-JSGCOSHPSA-N	289.379	2.885	0	50	CFAA	
Cc1nscc1C(=O)NC[C@H]1CCCC(C)(C)O1	890128579	QAHBJPNWYOMHOL-SNVBAGLBSA-N	268.382	2.529	0	50	CFAA	
CC1(CNC(=O)N2CC[C@@](CN)(C(C)(C)C)C2)CCC1	891654313	MXNQUJMEYSWNDJ-INIZCTEOSA-N	281.444	2.583	0	50	CFAA	
CCc1noc(C)c1Cn1cc([C@@H](O)c2ccccc2)cn1	902851945	GLVDQJLNBZMFGW-KRWDZBQOSA-N	297.358	2.872	0	50	CFAA	
COc1cc(SC)ccc1C(=O)NCc1ccco1	227685	IZOVYJNIHSQOLG-UHFFFAOYSA-N	277.345	2.940	0	50	CFAA	
CC1=CC[C@H](COC(=O)CN2CCCCC2)CC1	238728	ZXBVJDZHAACDFU-AWEZNQCLSA-N	251.370	2.762	0	50	CFAA	
COc1ccc(-n2cc(C=O)c(-c3cccnc3)n2)cc1	732215	IYJYNTNZPKTHCT-UHFFFAOYSA-N	279.299	2.755	0	50	CFAA	
N=c1[nH]nc(-c2ccc(-c3cccc4cccnc34)o2)[nH]1	2356143488	JVMRJTFKJYJILU-UHFFFAOYSA-N	277.287	2.692	0	50	CFAA	
Cc1cc(C)c(OCCCCNCCO)c(Cl)c1	2931344	VMZAYJLOVSQSRO-UHFFFAOYSA-N	271.788	2.698	0	50	CFAA	
CCCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1	3908209	WMANWKFTWQGQHL-UHFFFAOYSA-N	288.303	2.600	0	50	CFAA	
COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2	4038594	OTXNTMMESXURCH-UHFFFAOYSA-N	267.350	2.618	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)NC2CCCCC2)[C@@H](C(=O)O)C1	4651508	HJVULJCNZIKRHJ-KGLIPLIRSA-N	279.380	2.883	0	50	CFAA	
O=C(CCSc1ccccc1)NCCCn1ccnc1	6110558	FYRAIQVZBCDSQM-UHFFFAOYSA-N	289.404	2.572	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)NC1CCN(C)CC1	6726114	GAMNAJRGBNICLX-UHFFFAOYSA-N	281.787	2.864	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)c1cccc(Cl)c1	8723122	RIHQDSSKRJCLGV-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1F	100799468	OKUTYTBQIGTQFN-NUZBWSBOSA-N	289.306	2.596	0	50	CFAA	
CC(C)c1ccccc1NCc1nnc2n1CCOC2	280791537	QRJPTSKBFGLUSD-UHFFFAOYSA-N	272.352	2.544	0	50	CFAA	
CCCCC[C@@H]1[C@@H](CC(=O)OC)CC[C@H]1NCCN(C)C	101848673	XFNDXCULCBDGRM-BZUAXINKSA-N	298.471	2.676	0	50	CFAA	
COc1ccc2c(C)cc(N3CCC[C@H](CO)C3)nc2c1	23634041	BHXDMIJFJZBMHC-ZDUSSCGKSA-N	286.375	2.761	0	50	CFAA	
O[C@H](CN1CCc2ccccc2CC1)c1cccc(F)c1	116301367	KFXLBNDUQWSWBA-GOSISDBHSA-N	285.362	2.960	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CN1CCOC[C@H]1c1nc(C)no1	249111402	RLFAYVGEOPPVNB-CFVMTHIKSA-N	291.395	2.744	0	50	CFAA	
CCC(=O)c1ccc(OCCCCN2CCOCC2)cc1	20653609	OYJKXRKMEPLVKC-UHFFFAOYSA-N	291.391	2.771	0	50	CFAA	
O=C(C1CCN(Cc2ccccc2)CC1)N1CCCCC1	20100554	LCNTURUODCRLRM-UHFFFAOYSA-N	286.419	2.911	0	50	CFAA	
C/C=C(\C)CN1CCCN(c2ccnc(C)c2)CC1	65407308	LVCPQBHLIHEHSM-LNKIKWGQSA-N	259.397	2.868	0	50	CFAA	
COc1ccc2c(c1)C=C(C(=O)OCc1cccnc1)CO2	1391507	JGPRESQJYNPPBS-UHFFFAOYSA-N	297.310	2.609	0	50	CFAA	
CC[C@@H](NC(=O)CSc1ccccn1)c1ccncc1	219204091	HOFOFKUFGFCAOR-CYBMUJFWSA-N	287.388	2.836	0	50	CFAA	
CC(C)c1csc(CNC(=O)c2cccc(CO)c2)n1	362928386	RTHAGWXBZHMJPC-UHFFFAOYSA-N	290.388	2.689	0	50	CFAA	
Cc1cc(C)c2nc(C)cc(C(=O)N3CC=C[C@H]3CO)c2c1	77471717	GANONDUUVWJGGC-AWEZNQCLSA-N	296.370	2.533	0	50	CFAA	
Cc1nccn1[C@@H](C)CC(=O)NCC1=CCCCC1	71751928	SSTGQIDIPXNEGP-LBPRGKRZSA-N	261.369	2.759	0	50	CFAA	
C[C@H](c1ccco1)N(C)C(=O)Cc1ccccc1C(=O)O	262264049	XBEYIFWIKOXYQY-LLVKDONJSA-N	287.315	2.740	0	50	CFAA	
CC(C)c1csc([C@@H]2CCCN(CCC(=O)O)C2)n1	236812520	FUPRXCUYGFVPSE-LLVKDONJSA-N	282.409	2.921	0	50	CFAA	
CCCC[C@@H](CO)N[C@H](C)Cc1ccccc1F	32582054	XPHCFNKAXSXPKD-OCCSQVGLSA-N	253.361	2.897	0	50	CFAA	
CO[C@H]1Cc2ccccc2N(Cc2ccccn2)C1	282900915	WTMMVSODQIRGMB-HNNXBMFYSA-N	254.333	2.659	0	50	CFAA	
COc1ccc(-c2cnc(N)nc2)c(-n2nc(C)cc2C)c1	32561108	DSGXEJCBEWLKHV-UHFFFAOYSA-N	295.346	2.537	0	50	CFAA	
Cc1cc(C(=O)N(C)Cc2cccc3cnccc23)no1	77338682	YKLAOUGARSUHDT-UHFFFAOYSA-N	281.315	2.803	0	50	CFAA	
CSCC(=O)Nc1ccc(N(C)C)c(Cl)c1	48859766	XBYJREPADNSVKW-UHFFFAOYSA-N	258.774	2.708	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCC[C@H]2C(F)(F)F)n(C)n1	82086528	IQUMIJCJCILOAP-NSHDSACASA-N	289.301	2.710	0	50	CFAA	
Cc1cccc(OC2CN(C(=O)[C@H]3CC34CCC4)C2)c1	82083366	ZBYNZYFPJYIOLZ-OAHLLOKOSA-N	271.360	2.775	0	50	CFAA	
CCCN(CC(=O)O)C(=O)c1coc2cc(C)c(C)cc12	263462257	VXFAIEGAYQELDS-UHFFFAOYSA-N	289.331	2.986	0	50	CFAA	
CN(C(=O)OC(C)(C)C)c1ccc(CC(=O)O)cc1	138798386	JTSDHUGTLYSYLS-UHFFFAOYSA-N	265.309	2.685	0	50	CFAA	
CC(C)CO[C@@H]1CCN(C(=O)c2ccc(N(C)C)cc2)C1	161674451	SZYSYTAPPIZEMB-MRXNPFEDSA-N	290.407	2.640	0	50	CFAA	
C[C@@]1(c2ccccc2)CCCN(c2ccnc(N)n2)C1	95518396	KNFYSUJDUTVKEH-MRXNPFEDSA-N	268.364	2.617	0	50	CFAA	
O=C(N[C@@H]1CC=CCC1)N[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2	246231463	FVMFOUYPURDWQT-TUVASFSCSA-N	290.407	2.742	0	50	CFAA	
CO[C@H](C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	265639670	SVDSVPIFNYMHGK-MHEUCROKSA-N	259.349	2.679	0	50	CFAA	
C[C@@H](Cn1ccnc1)NCC1(N(C)C)CCCCCC1	534586307	WLBWUGALCCGEIP-HNNXBMFYSA-N	278.444	2.516	0	50	CFAA	
O=C(O)c1cc(Br)nc(N2CCCCCC2)c1	725347975	XESGDAFNWRYKMW-UHFFFAOYSA-N	299.168	2.923	0	50	CFAA	
CCCc1ncncc1C(=O)N[C@@H](C)c1csc(C)n1	584888447	WYOJGJYCPNXNLT-VIFPVBQESA-N	290.392	2.685	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2c(F)c(F)ccc12	675081806	MTCQULHHHIGDJU-UHFFFAOYSA-N	271.650	2.882	0	50	CFAA	
CSCC[C@@H](C)N1CCN(Cc2cccc(O)c2)CC1	670440472	DXQAPZVDQWWPER-CQSZACIVSA-N	294.464	2.651	0	50	CFAA	
CCOC(=O)c1cc(NCc2cccnc2)ncc1Cl	170601966	OXIRTRMNYKDNKY-UHFFFAOYSA-N	291.738	2.919	0	50	CFAA	
Cc1cc(C)c(CN[C@@H](CCO)C(F)F)cc1C	585086381	OOHZPLLRHSLGQS-ZDUSSCGKSA-N	257.324	2.718	0	50	CFAA	
CC(C)(CNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)n1ccnc1	585127456	ANMJZSULVKIJTA-IHRRRGAJSA-N	275.396	2.561	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNCc1cccc2nccn12	189235398	NTZQWAHMCYFLSU-CJNGLKHVSA-N	287.407	2.875	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(OCC2CCCC2)CC1	191423108	RCKRJIHSHMZKIG-AWEZNQCLSA-N	269.385	2.521	0	50	CFAA	
Cc1ccc2ncnc(NCc3ccc(N)nc3)c2c1	193386067	BRTNKDCVVGYSCJ-UHFFFAOYSA-N	265.320	2.528	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N[C@@H]1C[C@@H](C(=O)O)c2ccccc21	653328799	NEQDJHDQXGIEFP-KCPJHIHWSA-N	285.343	2.772	0	50	CFAA	
CC(C)c1noc([C@H](C)Nc2ncc(Cl)cn2)n1	1506400046	GZXVBMDNFCNVQI-ZETCQYMHSA-N	267.720	2.810	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@H]2C[C@H](C)CCN2C1=O	225455454	HVTBEHSYMAFVBN-ZWNOBZJWSA-N	258.321	2.562	0	50	CFAA	
O=C(c1cnsc1)N1CCC[C@H]1c1ccccn1	1857685798	UXGHNEKCOICMQQ-LBPRGKRZSA-N	259.334	2.515	0	50	CFAA	
S=C(NC[C@H]1CCCO1)NC12CC3CC(CC(C3)C1)C2	4602574	PUKFJVVJDONKFK-MHCOZEDOSA-N	294.464	2.598	0	50	CFAA	
O=c1/c(=C/c2cccs2)sc2nc3ccccc3n12	2334960	OXLGCDQFQLKXIM-WQLSENKSSA-N	284.365	2.518	0	50	CFAA	
CSCc1nnc2sc(-c3cccc(F)c3)nn12	1772491436	RONMRSCKNOYZSC-UHFFFAOYSA-N	280.353	2.855	0	50	CFAA	
O=C(C1CCCC1)N1CCO[C@H](Cc2cccc(F)c2)C1	12001611	SKEGUFQIRYTHAZ-MRXNPFEDSA-N	291.366	2.786	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)c2ccc(C)o2)cc1	13326878	AWTYCNPHUGZRAK-UHFFFAOYSA-N	272.304	2.823	0	50	CFAA	
Cc1scc(C(=O)Nc2ccccc2C(N)=O)c1C	13326904	PCRVOICHZKVQJE-UHFFFAOYSA-N	274.345	2.716	0	50	CFAA	
c1ccc(CN2CCNC[C@@H]2c2ccccc2)cc1	19369423	FELMQTQLBFMOHQ-QGZVFWFLSA-N	252.361	2.833	0	50	CFAA	
CC(=O)c1cc(C(=O)N(C)C[C@H]2CCCCN2C)cs1	19789586	ADVHVSBIUUCWIU-CYBMUJFWSA-N	294.420	2.507	0	50	CFAA	
Cc1ccc(-c2nccn2[C@@H](CO)c2ccc(F)cc2)nc1	1857708984	XDXKDIRLDDEBQM-INIZCTEOSA-N	297.333	2.974	0	50	CFAA	
CN(C(=O)[C@@H]1C[C@H]1c1cnn(C)c1)C1CCC(F)(F)CC1	335578080	YCZHXHXGSSXUKX-QWHCGFSZSA-N	297.349	2.560	0	50	CFAA	
CCC1CCN(C(=O)c2cnc(NC3CC3)s2)CC1	585129496	LRFSRFQGHAWLIX-UHFFFAOYSA-N	279.409	2.980	0	50	CFAA	
CC1=CC2(CCN(Cc3noc(C(C)C)n3)CC2)OCC1	1704308408	QKKHKEHVFFAZEA-UHFFFAOYSA-N	291.395	2.894	0	50	CFAA	
COc1cc2ccncc2cc1OC[C@@H]1C[N@]1C1CCC1	1875380608	UARDPZQBTQBGEH-HNAYVOBHSA-N	284.359	2.859	0	50	CFAA	
O=C(O)COC(=O)c1cc2sc(Cl)cc2s1	1875357753	VNYVYOWCDQUTDB-UHFFFAOYSA-N	276.722	2.858	0	50	CFAA	
CNCc1ccc(NC(=O)c2c(C)ccc3n[nH]cc23)cc1	1875337718	ZWKDNRXAUWKXRL-UHFFFAOYSA-N	294.358	2.843	0	50	CFAA	
C[C@H]1CCOCN1C(=O)c1ccc2cc(F)ccc2n1	1875325552	OVBPNAKVMHHEKJ-JTQLQIEISA-N	274.295	2.582	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C[C@@H]1CCC[C@H](c2ccccc2)O1	883404565	FLCNHVIXSRNZSA-HRCADAONSA-N	289.375	2.846	0	50	CFAA	
CN(CCN(C)c1ccccc1)C(=O)Nc1ccns1	889123100	JJKYAECOBLJCTO-UHFFFAOYSA-N	290.392	2.743	0	50	CFAA	
CCc1nc(CN2CC3(CCC3)C[C@@H]2CC(=O)O)cs1	1776985050	QCEZVZGAXHQOAJ-LBPRGKRZSA-N	294.420	2.925	0	50	CFAA	
CC1(C)CN(Cc2coc(-c3ccccc3)n2)C[C@@H]1O	279703748	HFEJLEMGUDYTQY-AWEZNQCLSA-N	272.348	2.544	0	50	CFAA	
Nc1cncc(-c2ccc(-c3nccs3)cc2)n1	2325854870	ZNGMBISCFITKPI-UHFFFAOYSA-N	254.318	2.849	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1cccc(N)c1	97711	JLGQQBKVHWRQTL-UHFFFAOYSA-N	256.305	2.595	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1	123228	DDNNZKJKIZHOQS-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
O=C(CCSc1ccccc1)NCc1cccnc1	211697	QIDVZZKSDXKEMV-UHFFFAOYSA-N	272.373	2.880	0	50	CFAA	
C[C@H](CN1CCCCC1)OC(=O)COc1ccc(F)cc1	249849	UYXWPHIFLIFNDH-CYBMUJFWSA-N	295.354	2.622	0	50	CFAA	
Cc1c(C)c2ccc(O[C@@H](C)C(=O)O)c(C)c2oc1=O	253059	HDFVRKMOQDRHIT-JTQLQIEISA-N	276.288	2.570	0	50	CFAA	biogenic
COC(=O)c1cccc(Cc2cccc(C(=O)OC)c2)c1	393160	SSBBRPNLNAQZJT-UHFFFAOYSA-N	284.311	2.851	0	50	CFAA	
O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1	403286	QEOCTJMBYZNEJH-AWEZNQCLSA-N	253.301	2.927	0	50	CFAA	
CCCN1CCC(N2CCN(c3ccccc3)CC2)CC1	757721	FSMXFNRHSGLJMG-UHFFFAOYSA-N	287.451	2.683	0	50	CFAA	
CC(C)(O)c1nnn(-c2ccccc2)c1C(F)(F)F	795916	YIRHOESRBXLVQN-UHFFFAOYSA-N	271.242	2.514	0	50	CFAA	
CCOC(=O)C[C@H](N)c1cccc(Cl)c1Cl	3678299	ZTXFSUQPHPWBCG-VIFPVBQESA-N	262.136	2.946	0	50	CFAA	
C[C@H](NC(=O)c1cccnc1)c1nc(-c2ccccc2)no1	4998450	GCPZKAUXJVDZBE-NSHDSACASA-N	294.314	2.623	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccc(C)c(C)c2)CC1	6742559	MKAFDBJALZAOPL-UHFFFAOYSA-N	275.396	2.863	0	50	CFAA	
c1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1	6864074	FOTKUFAVUIQQFF-UHFFFAOYSA-N	282.328	2.896	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccccc2)C1	10542830	WNSFLYVCUYPJMP-HUUCEWRRSA-N	274.408	2.784	0	50	CFAA	
CC(C)[C@H](C(=O)OCC1(N(C)C)CCC1)N1CCCCC1	225857116	LOLZQKMCQYBGNA-OAHLLOKOSA-N	296.455	2.524	0	50	CFAA	
CC(=O)Nc1nnc(C[C@H](C)c2ccccc2)s1	9614691	IGVKXUPHJODVKU-VIFPVBQESA-N	261.350	2.843	0	50	CFAA	
CCn1cc(CNC[C@@H]2CCCO2)c2ccccc21	20935037	ABUQWPVFECLGNI-AWEZNQCLSA-N	258.365	2.930	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1	100178886	RTFNDNSAJWWKBU-GVAFMPQTSA-N	295.338	2.591	0	50	CFAA	
CCCCN(Cc1ccccc1F)C(=O)Cn1cccn1	55413666	JYQJUUILRWFVNI-UHFFFAOYSA-N	289.354	2.851	0	50	CFAA	
CCc1noc(C)c1-c1nc(-c2ccc(CO)cc2)no1	20418682	ORBBPQIEOCEHQG-UHFFFAOYSA-N	285.303	2.755	0	50	CFAA	
CSc1ncc(CNc2cccnc2Cl)cn1	32520199	PSGRIKXRMXJILM-UHFFFAOYSA-N	266.757	2.859	0	50	CFAA	
Cc1nc(C)c(CC(=O)N(C)[C@@H](C)c2ccccn2)s1	67879422	JBMAPMNKOSQUON-NSHDSACASA-N	289.404	2.917	0	50	CFAA	
Cc1ccccc1C(=O)N[C@@H](C)C(=O)Nc1ccccc1	65362541	UXJIOZQETFQYLA-ZDUSSCGKSA-N	282.343	2.752	0	50	CFAA	
CC[C@@H](c1ccccc1)c1nnc2n1C[C@H](C(=O)OC)CC2	601044496	OTYJENIYSGLOEG-KGLIPLIRSA-N	299.374	2.555	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCC(=O)NC2)CC1	252539821	OLJHUSPNYQBGEC-MGPQQGTHSA-N	294.439	2.624	0	50	CFAA	
CCCN1C(=O)O[C@@](C)(CCc2ccccc2)[C@]1(C)O	1427187	VGHVPUDBKWFNLS-HOTGVXAUSA-N	277.364	2.949	0	50	CFAA	
Cc1cc(NCc2nccn2C(C)C)n2nc(C)cc2n1	72429037	OJQDLBFRNOTQER-UHFFFAOYSA-N	284.367	2.736	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnn2ccccc12	77485504	ZGMWTMVGAFJFFP-OBJOEFQTSA-N	269.348	2.643	0	50	CFAA	
CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)c1cccc(O)n1	283169129	ZWCPLQWXWJQKFN-VIFPVBQESA-N	288.269	2.590	0	50	CFAA	
CC(C)Oc1ccc(-c2cnc3[nH]nnc3c2)cc1	426442898	KBJKDYCSJCPMME-UHFFFAOYSA-N	254.293	2.807	0	50	CFAA	
CC(C)Cc1ccc(CN2CC[C@@H](CN)C2)s1	97515120	BCJLCDFQNSSIPH-LBPRGKRZSA-N	252.427	2.727	0	50	CFAA	
CSCc1cc(C(=O)N2CC[C@@H](N)C[C@H]2C)ccc1F	237380972	MJDIMJHHRRXYED-ZWNOBZJWSA-N	296.411	2.641	0	50	CFAA	
Cc1cc(C(=O)N(C)C/C=C/c2ccccc2)on1	97475582	SOEPYZANRMEPIW-RMKNXTFCSA-N	256.305	2.768	0	50	CFAA	
Oc1ccc(I)cc1Br	95775388	PEAOEILWTHNQKK-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(CC)[C@@H]1C	95882809	KGSIZJJFTPHZGH-CZUORRHYSA-N	261.365	2.949	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC[C@@H]2c2nnc[nH]2)c(F)c1	296348261	DRANSKSCURKXOU-CYBMUJFWSA-N	288.326	2.620	0	50	CFAA	
CCCN(CCn1cc(Cl)cn1)Cc1ccccn1	244899966	ZTQDCEKQIMNWJP-UHFFFAOYSA-N	278.787	2.844	0	50	CFAA	
Cc1nccc(C2CCN(C[C@@H](O)c3ccccc3)CC2)n1	244673782	HVJPACSRBILJFQ-GOSISDBHSA-N	297.402	2.698	0	50	CFAA	
Cc1sc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c(C(N)=O)c1C	249897112	RXXNNFSZEKZEES-GARJFASQSA-N	292.404	2.839	0	50	CFAA	
O[C@H]1C[C@@H]([C@@H](Nc2cnccn2)c2ccc(F)cc2F)C1	252553173	VHGJCMOFKBMDCU-BPYAMOTFSA-N	291.301	2.679	0	50	CFAA	
CN(C)C(=O)c1cncc(-c2ccc3c(c2)CCOC3)c1	629755740	ZIGNBMPHBDSPAT-UHFFFAOYSA-N	282.343	2.523	0	50	CFAA	
CC[C@H](NC(=O)CCc1ccc(O)cc1)c1ncc(C)[nH]1	584888643	PAFXNBNDHIICND-AWEZNQCLSA-N	287.363	2.624	0	50	CFAA	
CC[C@H](CN(C)C)n1cnc2c(C)c(C)ccc2c1=O	584903181	BOSWTLBBVSRRRP-CYBMUJFWSA-N	273.380	2.526	0	50	CFAA	
c1ccc(O[C@H]2CCN(C3CSCCSC3)C2)cc1	670448384	MCXKKIUBOWKSOQ-HNNXBMFYSA-N	295.473	2.988	0	50	CFAA	
O[C@@H]1CCCC[C@@H]1N1CCC[C@@H](n2cnc3ccccc32)C1	685939711	FSRNLNFGTHULGV-FHLIZLRMSA-N	299.418	2.977	0	50	CFAA	
C[C@@H]1CCCCN1C[C@H]1CCCN(CCCCCO)C1	241515517	OFYHBCULHPANFM-SJORKVTESA-N	282.472	2.735	0	50	CFAA	
Cc1ncsc1CCN(C)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	1565508041	LYQGGLAGIRATQU-XQQFMLRXSA-N	276.405	2.665	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)N2CCn3cnnc3[C@H]2C)CC1	408344541	YJNAMEJUTPXUKF-MGPQQGTHSA-N	290.411	2.644	0	50	CFAA	
CSc1ccc(NC(=O)N2CCC[C@@H]2C)nc1	273120477	QJVMOABDODUQIX-VIFPVBQESA-N	251.355	2.820	0	50	CFAA	
CC[C@@H](NCC(C)(C)C(=O)NC)c1cccs1	170594416	RZCKRNXHECJMCM-SNVBAGLBSA-N	254.399	2.561	0	50	CFAA	
COCCCN(C)C(=O)N1CCC[C@@H]1c1cccc(C)n1	190784196	UELJFDUIPGSZQM-OAHLLOKOSA-N	291.395	2.615	0	50	CFAA	
COc1cc(CN[C@H](C)c2ccncc2OC)ccc1O	195000128	PIYDQEVYSKBYOJ-LLVKDONJSA-N	288.347	2.655	0	50	CFAA	
COCc1cccc(CNc2ncnc3onc(C)c23)c1	195509135	OEYVGQAUOOVDLQ-UHFFFAOYSA-N	284.319	2.685	0	50	CFAA	
Cc1ccoc1CNC[C@@H]1CCCO[C@H]1c1cnn(C)c1	657471890	JDSQPQATGZTEQI-XJKSGUPXSA-N	289.379	2.579	0	50	CFAA	
Cc1noc(C)c1CNC(=O)[C@H]1CC[C@H](C)CC1	576827467	SWVQSABTNNZOQS-OTCDBFHCSA-N	250.342	2.734	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)N1CCc2ccccc21	13673302	AIQSYCSTULXUAD-UHFFFAOYSA-N	287.384	2.888	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ccc(CC(=O)N(C)C)cc1	13715297	BJPFHIPTTBSHGQ-UHFFFAOYSA-N	296.370	2.878	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1ccc(N2CCCCC2)cc1	14400050	ZRLJJVGDXAUCKC-INIZCTEOSA-N	288.391	2.586	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)NCc2ccccn2)c1C	16579901	MXKBDFIGBKSNHO-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
C[C@@H](NS(C)(=O)=O)c1ccc(C(C)(C)C)cc1	16649935	PSOHROWJYNUPLN-SNVBAGLBSA-N	255.383	2.594	0	50	CFAA	
Fc1ccccc1OC1CCN(CCn2cccn2)CC1	19853588	QDZLRSGBBFMTJP-UHFFFAOYSA-N	289.354	2.566	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2)C1	1456547	CZDDJLXEXCQGLE-AUECHBEKSA-N	287.359	2.502	0	50	CFAA	
CC[C@@H](C)CN1CCc2nnc(-c3ccccc3)n2CC1	200493834	AILSHUJXJIDWSU-CQSZACIVSA-N	284.407	2.849	0	50	CFAA	
CCCCn1nc([C@@H](C)O)nc1-c1cc(C)ncc1OC	1857677877	PLJJHEDRDNVIFP-LLVKDONJSA-N	290.367	2.511	0	50	CFAA	
Cc1ccsc1CNC(=O)N[C@@H]1CCC[C@H]2OCC[C@@H]12	230129444	HALHIIMYTOJOEB-YNEHKIRRSA-N	294.420	2.813	0	50	CFAA	
O=C(N=c1cc[nH]cc1)C1(c2c(F)cccc2F)CCC1	421447414	NBWVBZVYJKXFES-UHFFFAOYSA-N	288.297	2.842	0	50	CFAA	
O=C1Nc2ccccc2[C@@H]1CCNc1ncc(Cl)cn1	253430893	OOMNGROJCKKJMN-NSHDSACASA-N	288.738	2.668	0	50	CFAA	
CC(C)(C)c1cnc(CNc2cnn(-c3ncccn3)c2)o1	902082971	STDPQJCEALLISM-UHFFFAOYSA-N	298.350	2.560	0	50	CFAA	
COC(=O)c1ccc2c(N=c3cc[nH]cc3)cncc2c1	1875388676	LQVZENLJGMVTEN-UHFFFAOYSA-N	279.299	2.582	0	50	CFAA	
O=C(Nc1ccns1)[C@H](C[C@H]1CCCO1)C(F)(F)F	1774752750	KUUHPIINJNYHDX-SFYZADRCSA-N	294.298	2.829	0	50	CFAA	
Cc1cccc(C(=O)N2C[C@@H](C(=O)O)CC[C@@H]2C)c1Cl	263521898	RILONNROCRSVRE-QWRGUYRKSA-N	295.766	2.974	0	50	CFAA	
Cc1csc(=O)n1CCN1CC[C@@H]1Cc1ccccc1	336821626	IPJTZPZZDMCRPS-OAHLLOKOSA-N	288.416	2.535	0	50	CFAA	
OCc1ccc(CN2CCC[C@@H]2c2cccnc2)o1	580483952	XHIBDDASBSGYAE-OAHLLOKOSA-N	258.321	2.504	0	50	CFAA	
Fc1ccc(CN2CCC3(CCO3)CC2)cc1F	368521426	FOGLRHKHWXOTSR-UHFFFAOYSA-N	253.292	2.720	0	50	CFAA	
CCc1cnc(CN2CCC[C@H](CCC(=O)O)C2)s1	394717741	BNDAMDULBDCPTH-LLVKDONJSA-N	282.409	2.782	0	50	CFAA	
CC(=O)N1N=C2CC(C)(C)OC[C@H]2[C@H]1c1ccccc1	52566	QLLDOMZBHXIMGG-UKRRQHHQSA-N	272.348	2.761	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CC=CCO2)c2cccnc12	2325767379	KISSMGRDLHBOGZ-AWEZNQCLSA-N	268.316	2.827	0	50	CFAA	
COc1ccccc1OCC(=O)N1CCc2ccccc21	142219	UGNNACXQLLXRSL-UHFFFAOYSA-N	283.327	2.663	0	50	CFAA	
CCN(CC)S(=O)(=O)c1c(C)c(C)cc(C)c1C	475785	YZZZCLHGFMKUPK-UHFFFAOYSA-N	269.410	2.951	0	50	CFAA	
CCCCc1nc2sc3c(c2c(=O)n1N)C[C@H](C)CC3	2082375	UPKVWLUKLUCYKS-SECBINFHSA-N	291.420	2.639	0	50	CFAA	
COC1(CN(C)C)CCN(Cc2ccc(F)c(F)c2)CC1	2356155486	FPZAKHVHQOPGPS-UHFFFAOYSA-N	298.377	2.507	0	50	CFAA	
CCCCNC(=O)c1ccc(NC(C)=O)c(Cl)c1	2846198	FTNDVZYGOIBVOE-UHFFFAOYSA-N	268.744	2.828	0	50	CFAA	
O[C@H]1CCCN(Cc2cccc(Cl)c2Cl)C1	3684342	FCQZTMQPGJIPPF-JTQLQIEISA-N	260.164	2.950	0	50	CFAA	
CC(C)c1nnc2sc(COc3ccccc3)nn12	4487487	AGZNVHXWSWLARC-UHFFFAOYSA-N	274.349	2.888	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1cccc(C)c1	4977802	ZHJZXADIBCJIRW-OAHLLOKOSA-N	261.365	2.913	0	50	CFAA	
Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2	6293135	KHJWXZXJBCNUNT-UHFFFAOYSA-N	264.394	2.882	0	50	CFAA	
CCOc1ccc(C(C)C)cc1S(=O)(=O)n1cccn1	6698001	CRXGNNXQAFTTRJ-UHFFFAOYSA-N	294.376	2.642	0	50	CFAA	
Cc1ccccc1CC(=O)NCc1ccc2c(c1)OCO2	6698364	RQLJTLWVKHWVHS-UHFFFAOYSA-N	283.327	2.583	0	50	CFAA	
CC[C@H]1CCCCN1C(=O)COc1ccc2c(c1)OCO2	6728692	AKJNTDUQDFBVKN-LBPRGKRZSA-N	291.347	2.585	0	50	CFAA	
CN(C(=O)c1ccc(N2CCOCC2)cc1)c1ccccc1	10113056	MGQIYCXIUNFMAL-UHFFFAOYSA-N	296.370	2.800	0	50	CFAA	
COCCCN1CC2(CCOCC2)c2ccccc21	225402212	HMNUHWBRUFWPMR-UHFFFAOYSA-N	261.365	2.591	0	50	CFAA	
COc1ccc(OC)c(C[C@H]2C(=O)Nc3ccccc32)c1	100793115	IIDBFBPTLJSWAN-CQSZACIVSA-N	283.327	2.982	0	50	CFAA	biogenic
CCn1cc(Cn2cc(C[C@@H](C)c3ccccc3)nn2)cn1	67712551	FRNAOEWEXIWHIA-CQSZACIVSA-N	295.390	2.889	0	50	CFAA	
Cc1ccc(F)c(CN(C)Cc2cnn(C)c2C)c1F	65394184	DIYNFHPHXWJYIT-UHFFFAOYSA-N	279.334	2.947	0	50	CFAA	
OC[C@H]1CCCCN1Cc1ccnc2ccccc12	212843	YZRUHBAGSMUSCT-CQSZACIVSA-N	256.349	2.582	0	50	CFAA	
O=C(c1ccc2[nH]ccc2c1)N1CCO[C@@H](C(F)(F)F)C1	72147832	QJADQYKCIYVQDY-GFCCVEGCSA-N	298.264	2.571	0	50	CFAA	
C=CC(=O)N(CCC)Cc1nnc(-c2cccs2)o1	328596818	AJBJFKXHYGOEMY-UHFFFAOYSA-N	277.349	2.723	0	50	CFAA	
CCc1ccccc1-c1noc([C@H]2CC(=O)N(CC)C2)n1	328593890	WWMJDRTUGJWXMK-LBPRGKRZSA-N	285.347	2.635	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)Nc1ccc(F)cn1	122984712	CSOYSDWBXOOGFY-QMMMGPOBSA-N	292.314	2.751	0	50	CFAA	
C[C@H]1CN(C(=O)CCc2ccc(Cl)s2)C[C@H](C)N1	153531829	LIYZLANDFXWLLE-UWVGGRQHSA-N	286.828	2.543	0	50	CFAA	
Cc1cc(C(=O)NC(C)C)ccc1Br	38536927	SBUOCIGDCALEAR-UHFFFAOYSA-N	256.143	2.896	0	50	CFAA	in-vitro
Cc1c(Cl)cccc1C(=O)N[C@@H](CC1CC1)C(=O)O	261582100	GLLJPDQXSALZPD-LBPRGKRZSA-N	281.739	2.632	0	50	CFAA	
CC(C)(C)ONC(=O)c1cnc(S)n1-c1ccccc1	156182745	FBPSCBAZIRRQOB-UHFFFAOYSA-N	291.376	2.621	0	50	CFAA	
CC[C@](NC(=O)[C@@H]1CC=CCC1)(C(=O)O)c1ccccc1	262445221	OPDHVWHIEAMJMP-CXAGYDPISA-N	287.359	2.849	0	50	CFAA	
CC[C@H](Nc1nc(C)nc2c1cnn2C)c1cc(C)ccn1	72167779	NAYVCSJFCOSVCM-ZDUSSCGKSA-N	296.378	2.938	0	50	CFAA	
Cc1nnc(N2CCO[C@@H](c3ccc(F)cc3Cl)C2)o1	286760089	HLOZVSNWFZRCSV-GFCCVEGCSA-N	297.717	2.748	0	50	CFAA	
CC[C@H](NC(=O)CSCC1CC1)c1ccncc1	223317010	PVJSRIZWJLTEEN-ZDUSSCGKSA-N	264.394	2.792	0	50	CFAA	
CCN(CCCC(=O)O)[C@H](C)c1cccc(O)c1	178377795	BACSJWPTCWPTGD-LLVKDONJSA-N	251.326	2.640	0	50	CFAA	
CC(C)[C@@H]1C=CCN1C(=O)c1cccc(CN(C)C)c1	426438816	IFZSYNPKXRUZHH-INIZCTEOSA-N	272.392	2.785	0	50	CFAA	
C[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCF)C1	92065739	OOEYJJCYZWRYEC-INIZCTEOSA-N	293.338	2.556	0	50	CFAA	
CCN(Cc1ccncc1)Cc1noc(C2CCC2)n1	97716878	OBWBRPJIZWPLDS-UHFFFAOYSA-N	272.352	2.754	0	50	CFAA	
CC(C)[C@@H]1C=CCN1C(=O)c1cnc(-c2cccnc2)nc1	97447117	HRYDDOUGLPFCOO-HNNXBMFYSA-N	294.358	2.575	0	50	CFAA	
CC(C)=CC(=O)N1C[C@H](c2ccccc2)[C@@H](N(C)C)C1	91476315	JUNWNLNHNUCILT-CVEARBPZSA-N	272.392	2.509	0	50	CFAA	
c1n[nH]cc1-c1nc([C@H]2CCOC2)nn1C1CCCCC1	96138642	MPXUHWBYKCVGJU-NSHDSACASA-N	287.367	2.677	0	50	CFAA	
CC(C)(C)n1ncnc1CN1CCS[C@@H]2CCCC[C@@H]21	239619506	BFCGLXHHVJDPIV-QWHCGFSZSA-N	294.468	2.893	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCc1nc(C)nn1CCO	96151050	QCMUJMDVOBOUKP-GFCCVEGCSA-N	289.379	2.671	0	50	CFAA	
COCCN1C[C@@H](Cc2cc(F)ccc2Cl)CC1=O	240228126	KGJUJWPPAYRLMV-JTQLQIEISA-N	285.746	2.517	0	50	CFAA	
C[C@H]1CN(C(=O)[C@H]2CCOc3ccccc32)C[C@@H](C)S1	608151321	KDWLSKVBJQREMR-SCRDCRAPSA-N	291.416	2.905	0	50	CFAA	
Cc1ccccc1[C@H](OC[C@H](N)C(=O)O)c1ccccc1	252508004	WZUGBORITLPOAL-JKSUJKDBSA-N	285.343	2.513	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2O	257356469	IGPOPFXCSGWCLM-LMMHAMTPSA-N	288.387	2.580	0	50	CFAA	
O=C1N[C@H]2c3ccc(Cl)cc3C(=O)N2c2ccccc21	252500035	SMFPIHBPRRJBLV-CYBMUJFWSA-N	284.702	2.742	0	50	CFAA	
COCCCNC(=S)Nc1ccc(Cl)cc1	2105577	KCVZEVZSNREWKV-UHFFFAOYSA-N	258.774	2.663	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@H](C)C2=CCCCC2)nc(N)n1	827587191	UWKJATAVMIFKFM-LLVKDONJSA-N	288.395	2.801	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)Cc2ccsc2)C1	584895281	UBDIEFSWMLSAMI-ZDUSSCGKSA-N	267.394	2.566	0	50	CFAA	
CCCn1nc(CCOC)nc1-c1sccc1C	670439040	RASRKJNEKHCVQG-UHFFFAOYSA-N	265.382	2.914	0	50	CFAA	
CC(=O)[C@@H]1COc2cc(Br)ccc2C1	675063848	QCSUTJUCIVWSCY-VIFPVBQESA-N	255.111	2.589	0	50	CFAA	
Cc1cc(C(=O)O)n(-c2cccc(C(F)(F)F)c2)n1	66055279	HZTAGHDDVYOKGC-UHFFFAOYSA-N	270.210	2.898	0	50	CFAA	in-vitro
C[C@H]1C[C@H](C)CC[C@@H]1NCCN1C(=O)Cc2ccccc21	221804468	LNVHOBJFTUGIKN-YCPHGPKFSA-N	286.419	2.990	0	50	CFAA	
C[C@@H]1OCCC[C@H]1C(=O)Nc1ccncc1Br	276578284	BQLLJIQVQQPBRH-DTWKUNHWSA-N	299.168	2.598	0	50	CFAA	
CCN1CCN(Cc2cccc3cccnc23)C(C)(C)C1=O	186567740	CASNMFYTKJUVJT-UHFFFAOYSA-N	297.402	2.678	0	50	CFAA	
CN1CC[C@H](C(=O)Nc2cccc(C3CCC3)c2)C1	564650136	QIKZPUNWTVHWJB-AWEZNQCLSA-N	258.365	2.844	0	50	CFAA	
C[C@@H]1CCc2ccccc2[C@H]1NC(=O)C[C@H]1CCN(C)C1	585132335	ULRCFFVEGJVDJE-LBTNJELSSA-N	286.419	2.768	0	50	CFAA	
CCN(CCn1cccn1)c1nc(C)nc2ccccc12	1167059325	OUFKYROBMDVERN-UHFFFAOYSA-N	281.363	2.661	0	50	CFAA	
O=C1Cc2ccccc2CN1CCc1ccccc1	1616032250	SDAHMQVZOCQZCO-UHFFFAOYSA-N	251.329	2.814	0	50	CFAA	
c1ccc(-n2nccn2)c(NCc2cnc(C3CC3)nc2)c1	1658922437	KDWSKMXUYGYMAH-UHFFFAOYSA-N	292.346	2.547	0	50	CFAA	
Oc1cc(F)c(-c2cnc3[nH]nnc3c2)cc1Cl	1245671117	FJHJPPJNKHENLM-UHFFFAOYSA-N	264.647	2.518	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1cccc(F)c1	472556	KAZVAXZXEGZEDP-UHFFFAOYSA-N	263.243	2.982	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)CC[C@H]1CCCCN1C	1506429271	RWJWKHOVHDJCOG-CQSZACIVSA-N	292.427	2.805	0	50	CFAA	
CCCC[C@H](Nc1cc(OC)nc(N)n1)c1cccnc1	1529144043	FBUGOMKOSDUFCH-LBPRGKRZSA-N	287.367	2.806	0	50	CFAA	
O=C(NC1CCCCC1)c1cncc(Br)c1	5425882	ARXZGDIGMTXOQM-UHFFFAOYSA-N	283.169	2.907	0	50	CFAA	in-vitro
CC1CCN(CCC(=O)Nc2cccc(F)c2)CC1	4685695	AIHSPGQOWNOABT-UHFFFAOYSA-N	264.344	2.886	0	50	CFAA	
COCc1cc(CN2C[C@H]3C[C@]3(C)C2)ccc1OC	1772811506	XVJVWZLKMDFHST-GDBMZVCRSA-N	261.365	2.683	0	50	CFAA	
O[C@H](c1ccccc1)c1nnc2n1-c1ccccc1SC2	1775983197	TTYHXCULWCXKOD-OAHLLOKOSA-N	295.367	2.955	0	50	CFAA	
CCCCNC(=O)c1ccc(NC(=O)C2CC2)cc1	12404431	AECNJZCVDLILHE-UHFFFAOYSA-N	260.337	2.565	0	50	CFAA	
CCOC(=O)/C=C(\C)Nc1ccc(NC(C)=O)cc1	17025192	JBJTUFMRQIGTQN-MDZDMXLPSA-N	262.309	2.524	0	50	CFAA	
O=C(Cc1ccccc1)N1CCC[C@@H](CN2CCCC2)C1	19794732	GKFMEHOUCUCLBC-KRWDZBQOSA-N	286.419	2.564	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)c1ccn2nccc2c1	1857714126	SHNRYNYWBYILKL-LBPRGKRZSA-N	280.331	2.563	0	50	CFAA	
CC(C)(C)c1cc(-c2ccc([C@@H]3CNC(=O)C3)cc2)[nH]n1	1875243959	FYVGVJNGOLWKCE-ZDUSSCGKSA-N	283.375	2.978	0	50	CFAA	
COc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1OC	312390	VHAJVSPIIJGINN-UHFFFAOYSA-N	286.283	2.736	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1	222175276	LXSMYALIXYHTBQ-MGPQQGTHSA-N	289.375	2.858	0	50	CFAA	
COc1ccccc1[C@@H](NC(=O)[C@@H]1CCNC1)C(C)(C)C	237224615	FGTHWKYPPKQROV-IUODEOHRSA-N	290.407	2.508	0	50	CFAA	
COc1ccc2c(c1)OCCN(C(=O)c1occc1C)C2	241719956	QRBJOGDFNXPKOL-UHFFFAOYSA-N	287.315	2.631	0	50	CFAA	
Cn1nccc1NC(=O)C[C@@H]1C[C@H]1c1ccccc1	340755785	MWMVUDYYZCBNNS-STQMWFEESA-N	255.321	2.552	0	50	CFAA	
Cc1ccc(-n2nc(C)c3c(C)cc(=O)oc32)cc1	183722	SLQANWADISNRLB-UHFFFAOYSA-N	254.289	2.904	0	50	CFAA	
CN(C)CC[C@@H]1CCN(c2ncnc3c(F)cccc23)C1	904217947	XWUXYIPNZXDPQW-GFCCVEGCSA-N	288.370	2.547	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2ccns2)cnn1C(C)(C)C	823642075	VTWDMRITYHAZCC-UHFFFAOYSA-N	292.408	2.675	0	50	CFAA	
COc1cccnc1NC(=O)NC1(C(F)(F)F)CCC1	952883669	OLMRSVYCMHFIOM-UHFFFAOYSA-N	289.257	2.697	0	50	CFAA	
Cc1nc([C@H](C)NC2CCC3(CC2)CC3(F)F)n[nH]1	952963036	BKIWKAQTIDQNGD-JNHNWMDNSA-N	270.327	2.732	0	50	CFAA	
CC1(C)CCC(c2nc(-c3cnn(CCO)c3)no2)CC1	1775998493	FCRJIBXXBXPVKG-UHFFFAOYSA-N	290.367	2.609	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCCN1C(=O)c1cccc(F)c1Cl	156482487	FFNZZTWKSUYEQS-SKDRFNHKSA-N	284.762	2.821	0	50	CFAA	
CN(C(=O)CN1CCC2(CCCC2)C1)c1ccccc1	174268721	OYJZPXMCXLXZGD-UHFFFAOYSA-N	272.392	2.916	0	50	CFAA	
CC(C)CN1CCCN(Cc2ccsc2)CC1	360075123	LEKZNKFKQHBENM-UHFFFAOYSA-N	252.427	2.912	0	50	CFAA	
CC(C)C(C)(C)CNC1=NC[C@H]2CC[C@H](C)CN12	2325864168	IDHQHJZRPXEJKC-QWHCGFSZSA-N	251.418	2.728	0	50	CFAA	
O=C(CSc1nc2ccccc2o1)NCc1ccco1	144832	RLBPGIMQROMJEN-UHFFFAOYSA-N	288.328	2.829	0	50	CFAA	
Cc1cc(C)n(-c2ncnc3c2cnn3-c2ccccc2)n1	154602	ZWVICXMFFACVGV-UHFFFAOYSA-N	290.330	2.618	0	50	CFAA	
OC[C@@H]1CCCCN1Cc1ccc(Br)cc1	209264	MVBGCIHWOWIGHX-ZDUSSCGKSA-N	284.197	2.796	0	50	CFAA	
CC1CCN(C[C@H](O)COCc2ccc(Cl)cc2)CC1	240345	SPPDMQRTUGLVJJ-INIZCTEOSA-N	297.826	2.949	0	50	CFAA	
COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	338283	DJOJDHGQRNZXQQ-CQSZACIVSA-N	286.283	2.813	0	50	CFAA	biogenic,in-vivo
CCOc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1	380244	FDHOKTGHZOGBNI-GFCCVEGCSA-N	283.393	2.648	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1nc2ccccc2n1C	407497	MMHDVJPWZQYOMN-UHFFFAOYSA-N	295.342	2.899	0	50	CFAA	
O=C(NCc1ccccc1Cl)c1ccc2c(c1)OCO2	467374	WZYUHZTVGLGYAV-UHFFFAOYSA-N	289.718	2.999	0	50	CFAA	
O=C1C[C@H](c2ccc(O)cc2)c2cc3c(cc2N1)OCO3	1461179	JIYKRNFUBQGDLM-LLVKDONJSA-N	283.283	2.595	0	50	CFAA	
CCCCn1c(CNC(=O)CC)nc2ccccc21	1927045	NMEXTAYDHHMSMA-UHFFFAOYSA-N	259.353	2.863	0	50	CFAA	
COc1ccc(-c2ncc3ncn(C)c3n2)c(Cl)c1	2356136960	CVSZQGDJNQFQCL-UHFFFAOYSA-N	274.711	2.692	0	50	CFAA	
COc1ccccc1CCC(=O)N[C@H]1CC[C@H](OC)CC1	2356145634	GGRPKPCJQDRKBI-SHTZXODSSA-N	291.391	2.702	0	50	CFAA	
Cn1ccnc1SCC(=O)c1c[nH]c2ccccc12	4804559	RCIDSNDVAIAUBB-UHFFFAOYSA-N	271.345	2.876	0	50	CFAA	
C[C@H]1CCCN(CCOCCOc2ccc(C=O)cc2)C1	4842024	OVNWFHJOVIZZJG-HNNXBMFYSA-N	291.391	2.626	0	50	CFAA	
O=C(NCc1ccccc1Cl)NC(=O)c1ccccc1	4856787	RJOFETVTTFFSRA-UHFFFAOYSA-N	288.734	2.980	0	50	CFAA	
O=C(O)c1cccc(Br)c1Br	6091651	YNVNFMCYBIBHLH-UHFFFAOYSA-N	279.915	2.910	0	50	CFAA	in-vitro
CC(=O)c1c(C)nc2nc(-c3ccc(C)cc3)nn2c1C	6759730	CTZXSTJBHPHWJC-UHFFFAOYSA-N	280.331	2.919	0	50	CFAA	
COc1ccccc1NC(=O)CN1CCc2ccccc21	7600866	RLKFSQWWCCYSQV-UHFFFAOYSA-N	282.343	2.696	0	50	CFAA	
C[C@@H](CO)CN(Cc1ccccc1)C(=O)CCC1CC1	55369467	BQDNPJZSUWKLNN-CQSZACIVSA-N	275.392	2.834	0	50	CFAA	
COc1cc(NC(=O)OC(C)(C)C)cc(C(=O)O)c1	116812661	QGJLYGCIQTYFHH-UHFFFAOYSA-N	267.281	2.740	0	50	CFAA	
Cc1cc2nc(CN3Cc4ncccc4C3=O)[nH]c2cc1C	67818262	KBWYYKGDGAUPEH-UHFFFAOYSA-N	292.342	2.731	0	50	CFAA	
Cc1cc(C)nc(NCCCn2nccc2C2CC2)n1	65488486	RPNRRPIGBWKCOF-UHFFFAOYSA-N	271.368	2.670	0	50	CFAA	
Cc1cccc(-n2cnnc2[C@@H](O)c2ccccc2)c1	67934616	YGXKTXNCWUQJPG-HNNXBMFYSA-N	265.316	2.657	0	50	CFAA	
Cc1ccsc1[C@@H](CO)NC[C@H](O)C1CCCCC1	355260087	AFKSHEXAYSMIPF-KGLIPLIRSA-N	283.437	2.621	0	50	CFAA	
O=C(Cc1c[nH]c2ncccc12)N1CCc2ccsc2C1	123525244	IZDJZHHRAJERSP-UHFFFAOYSA-N	297.383	2.752	0	50	CFAA	
CCCC[C@H](CO)N[C@@H](C)Cc1ccccc1F	32582052	XPHCFNKAXSXPKD-GXTWGEPZSA-N	253.361	2.897	0	50	CFAA	
C[C@H](N)[C@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1	156300057	PZWFYXOOAPAOAD-QWRGUYRKSA-N	295.452	2.640	0	50	CFAA	
CO[C@H]1CCN(Cc2ccc(CCC(C)(C)O)cc2)C1	72475016	KJBGHHWBVSQIOW-INIZCTEOSA-N	277.408	2.611	0	50	CFAA	
COc1ccc2[nH]c(C(=O)NCc3c(C)noc3C)cc2c1	189183861	FYPULBXPUJPHAX-UHFFFAOYSA-N	299.330	2.711	0	50	CFAA	
Cc1ccccc1CN1CCC(Nc2cccnn2)CC1	237731466	ZHHOPGKJKPBFHJ-UHFFFAOYSA-N	282.391	2.862	0	50	CFAA	
Cc1nn(C)cc1[C@@H](C)NC(=O)c1occc1C(C)C	284043611	QBLMTDZILDQEID-SNVBAGLBSA-N	275.352	2.936	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(=O)C[C@@H](c2ccccc2)C1	238208404	QFUPBQQHSZSANF-CYBMUJFWSA-N	275.348	2.980	0	50	CFAA	
CCOCCn1c(=N)sc2cc(C)c(C)cc21	225394144	WHWUODLQQBNTSW-UHFFFAOYSA-N	250.367	2.836	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C	41096673	MUANRXDKNPYQKY-GFCCVEGCSA-N	283.393	2.567	0	50	CFAA	
Cc1cccc2[nH]c(CCC(=O)N3CCC[C@@H]3C)nc12	177658119	ADNNMBMLIIAKBG-LBPRGKRZSA-N	271.364	2.815	0	50	CFAA	
CNC(=O)c1ccccc1C[C@@H]1COc2ccccc2C1	91643306	JMZMQQKCSIJBJI-ZDUSSCGKSA-N	281.355	2.840	0	50	CFAA	
CCn1nc(-c2c(C)ccc3ncccc23)nc1N(C)C	96162501	KTJGMLUAQJPYMS-UHFFFAOYSA-N	281.363	2.888	0	50	CFAA	
CCCOc1ccccc1CCCNC(=O)[C@H]1CCOC1	97766491	VWPRHCSUYYVMFK-HNNXBMFYSA-N	291.391	2.561	0	50	CFAA	
CCOC(=O)c1cnc(S)nc1-c1ccccc1	96511671	GVOKOZFJKLGVFE-UHFFFAOYSA-N	260.318	2.609	0	50	CFAA	
O=C(c1cnc2ccc(F)cc2c1)N1CCC[C@@H]1CF	294068167	MOIBBHXSDNQCKI-CYBMUJFWSA-N	276.286	2.948	0	50	CFAA	
CN(Cc1ccncc1)Cc1ccc(-n2ccnc2)cc1	183743687	BTUSAOOOEAIOHY-UHFFFAOYSA-N	278.359	2.899	0	50	CFAA	
O=C(C[C@@H]1CC1(F)F)NC1(Cc2ccccc2)CC1	534648403	YEWCKMIVPQHNGK-GFCCVEGCSA-N	265.303	2.923	0	50	CFAA	
CC(=O)NC1CCN(C[C@H](C)c2ccc(C)cc2)CC1	628158310	KPGZTUICLLROND-AWEZNQCLSA-N	274.408	2.699	0	50	CFAA	
Cc1csc([C@H](C)NC(=O)CCc2n[nH]c(C)c2C)n1	584887091	XIHZGDLQHWFWGK-NSHDSACASA-N	292.408	2.601	0	50	CFAA	
CC1(C(=O)NCC2CCN(C3CCSCC3)CC2)CC1	952869062	HLEVGQZHQGSHEE-UHFFFAOYSA-N	296.480	2.510	0	50	CFAA	
COCCC[C@@H]1CCCCN1Cc1cnc(C)nc1	952873133	GXMGTHAXYNLAMK-HNNXBMFYSA-N	263.385	2.566	0	50	CFAA	
CCn1cc(CNCCOc2cccc3cccnc23)cn1	952983703	QMQNFMCPJZTYAQ-UHFFFAOYSA-N	296.374	2.620	0	50	CFAA	
CO[C@H]1CCCN(C(=O)c2cc(Cl)ccc2F)C1	171121411	WVXSKOFSONSOCC-JTQLQIEISA-N	271.719	2.730	0	50	CFAA	
Fc1cccc(CN2CCC[C@H](n3ccnn3)CC2)c1	585116171	JQMWZGLGKQYROF-HNNXBMFYSA-N	274.343	2.644	0	50	CFAA	
CCC1(C(=O)Nc2cc(C(=O)O)cs2)CCC1	191349540	OGJCQVYUYXHTRU-UHFFFAOYSA-N	253.323	2.965	0	50	CFAA	
O=C(NCCc1ccc2c(c1)OCO2)c1ccoc1Cl	192369039	VLHDGOIZOITLKO-UHFFFAOYSA-N	293.706	2.634	0	50	CFAA	
FC(F)(F)c1ccc(OCCn2cccn2)cc1	194585789	QGAKSQOBMYVVFU-UHFFFAOYSA-N	256.227	2.981	0	50	CFAA	
C[C@@H](Cc1ccccc1F)NCC1(CO)CCCC1	65527966	INFLXDZFCBISMS-ZDUSSCGKSA-N	265.372	2.899	0	50	CFAA	
CC(C)(C)n1cc(CN2c3ccccc3C[C@@H]2CO)cn1	661363949	KAZDGUYNTKRUDG-OAHLLOKOSA-N	285.391	2.562	0	50	CFAA	
Cc1nnc(N(C)C[C@H]2CCCO2)c2ccccc12	1506416054	GUMNXDIVXZMADI-GFCCVEGCSA-N	257.337	2.553	0	50	CFAA	
O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCCO1	344659	TXVHMNXBEODIHJ-LJLILKBBSA-N	265.740	2.648	0	50	CFAA	
Cc1nc(C)c(CNC(=O)CC2=CCCC2)s1	1857693282	PTBVYPCQRFWZOW-UHFFFAOYSA-N	250.367	2.877	0	50	CFAA	
O=C(Nc1cnsc1)[C@@H]1[C@@H]2CCCC(F)(F)[C@@H]21	1875312955	UYTBBXSICIGSKE-YIZRAAEISA-N	258.293	2.763	0	50	CFAA	
O=C(Nc1cc(-c2ccccc2)no1)c1cnco1	1775977553	VHGKTHQMLDCMMD-UHFFFAOYSA-N	255.233	2.582	0	50	CFAA	
COc1ccc(OCCOCCN2CCCCC2)cc1	5527041	NALRDSUWCBFPFH-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
O=C(O)c1cc(Br)c(Cl)cc1O	15021253	XUKLAPBPFXGIOW-UHFFFAOYSA-N	251.463	2.506	0	50	CFAA	in-vitro
COC(=O)[C@H]1CCn2c(CCC3CCCCC3)nnc2C1	601045547	WEXDCDNKWJCWIZ-ZDUSSCGKSA-N	291.395	2.526	0	50	CFAA	
C[C@H](C(=O)N1CC[C@H](N)C[C@H]1C)c1cc2ccccc2o1	408519231	YVBBBFSQCWHIAM-DYEKYZERSA-N	286.375	2.875	0	50	CFAA	
Cc1nnc(CN2Cc3ccccc3C3(CCC3)C2)o1	242106316	WIRLDIVRWNKLII-UHFFFAOYSA-N	269.348	2.816	0	50	CFAA	
CC[C@H](C)c1cc(C(=O)N2C[C@@H](C)N(CC)C[C@H]2C)on1	252477893	XIXCPLCKXQOZPZ-YNEHKIRRSA-N	293.411	2.743	0	50	CFAA	
O=C(Nc1cnc2c(c1)COCC2)C1Cc2ccccc2C1	683333057	CBUQPRQRYLMLRH-UHFFFAOYSA-N	294.354	2.508	0	50	CFAA	
COC(=O)/C=C/c1ccc(NC(=O)C(C)(C)C)c(Cl)n1	35270508	JSSQVTYEWVSSBO-SOFGYWHQSA-N	296.754	2.906	0	50	CFAA	in-vitro
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1ccc2ccccc2n1	397003106	FWAZFOAYVHEBLK-YPMHNXCESA-N	298.342	2.560	0	50	CFAA	
Cc1cnc2c(OCC(=O)N3CCCCC3)cccc2c1	902905894	VIWHZWGMTDNUQN-UHFFFAOYSA-N	284.359	2.935	0	50	CFAA	
CC(C)[C@@H]1C[C@H](C(=O)Nc2ccc3c[nH]nc3c2)CCO1	929799255	OOMXVWCEMJPDHW-ABAIWWIYSA-N	287.363	2.953	0	50	CFAA	
CC(C)CNS(=O)(=O)c1ccc(C(C)C)cc1	13938567	KMWUIUNGVFEOFM-UHFFFAOYSA-N	255.383	2.744	0	50	CFAA	
C[C@]1(Br)C[C@H]1C(=O)Nc1cc2cc[nH]c2cn1	862140237	SEHPMJOLTUBFIG-UFBFGSQYSA-N	294.152	2.675	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CC(c2ccccn2)C1	863947856	JRWVOWKDIPSFMS-IHRRRGAJSA-N	270.376	2.834	0	50	CFAA	
Cc1nc([C@@H]2CCCN2Cc2ccc(F)cn2)[nH]c1C	952992756	CHTNIZDSKANNIZ-AWEZNQCLSA-N	274.343	2.898	0	50	CFAA	
COc1cc(C)c2cc(C(=O)N3CCCC3)[nH]c2c1	1875274086	GHRHSSYPHUGIDK-UHFFFAOYSA-N	258.321	2.721	0	50	CFAA	
OC1([C@H](N[C@@H]2CCc3c[nH]nc3C2)c2ccccc2)CCC1	1775987138	CRSSCQGMTNHFIF-NVXWUHKLSA-N	297.402	2.513	0	50	CFAA	
CCN1CCC[C@@H]1CN[C@H](C)CCc1ccc(O)cc1	250220483	DRVBCMIKNHMZNH-GDBMZVCRSA-N	276.424	2.787	0	50	CFAA	
Cc1cncc(NCc2cccc3c2OCCCO3)n1	302173445	VFOKBJXSMROHKO-UHFFFAOYSA-N	271.320	2.558	0	50	CFAA	
COc1cccc([C@H]2NC(=O)c3ccccc3N2)c1OC	72991	BBVVUIHGZUCGGJ-OAHLLOKOSA-N	284.315	2.558	0	50	CFAA	
Cc1ccc([C@]23OC(=O)C(C)(C)[C@H]2OC(=O)C3(C)C)cc1	141756	SISDSVFQKDDVBW-PXAZEXFGSA-N	288.343	2.725	0	50	CFAA	
O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3ncnn3cc21	15109359	FWEBRGPBZCSWPK-SNVBAGLBSA-N	298.733	2.690	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@@H](C)N1C(=O)/C=C/c1cnccn1	2325768149	VPQQACJGJBGXOK-NQLVINHMSA-N	259.353	2.525	0	50	CFAA	
C[C@H](NCCCn1ccnc1)c1occc1Br	151130534	DDLBEHCKANUBGK-JTQLQIEISA-N	298.184	2.980	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1	375431	IQHFVFGUPWQQCP-UHFFFAOYSA-N	291.328	2.796	0	50	CFAA	
CCN(CC)CCOC(=O)Nc1cccc(C)c1	2171805	FTSJRXDGKLXGDK-UHFFFAOYSA-N	250.342	2.885	0	50	CFAA	
CCCCCOc1ccc([C@H](N)CC(=O)O)cc1	2565476	WLHJDTFLBUDEFU-CYBMUJFWSA-N	251.326	2.730	0	50	CFAA	
Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccccc1F	2692799	QEUQEXLECKYZEZ-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
Cc1csc(NC(=O)Cc2ccccc2F)n1	3562047	VOAPUUYSIQRPOO-UHFFFAOYSA-N	250.298	2.772	0	50	CFAA	
O=C(NC1CCCCC1)C(=S)NCCc1ccccc1	4827873	FCKGXNSHPSQWQB-UHFFFAOYSA-N	290.432	2.595	0	50	CFAA	
CCc1ncnc(N[C@@H](C)c2ncc(C)o2)c1F	226547041	CZSQIIKKIZXENC-QMMMGPOBSA-N	250.277	2.648	0	50	CFAA	
CCO[C@@H](C)C(=O)N1CCSC[C@@H]1c1ccccc1	115235294	HMBCRRRHIMUWSV-GXTWGEPZSA-N	279.405	2.728	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	101704065	BZVOKSAGIRHRII-LWWSYDQCSA-N	285.343	2.621	0	50	CFAA	
CCn1cc(-c2nncn2[C@@H](C)c2ccccc2)cn1	67852146	WYXKCVAPPAAWBO-LBPRGKRZSA-N	267.336	2.771	0	50	CFAA	
COc1ccc(Cc2noc(CSC)n2)cc1	65397972	MWORNCWYWUAHGG-UHFFFAOYSA-N	250.323	2.532	0	50	CFAA	
CCN1CCN(CCCOc2ccc3c(c2)CCC3)CC1	20406546	NMSJZFGXTIZALY-UHFFFAOYSA-N	288.435	2.582	0	50	CFAA	
CCC[C@@H]1C[C@@H]1NC(=O)N[C@H]1CCO[C@]2(CCSC2)C1	252477834	WCZOJKBDTOSPIO-UKTARXLSSA-N	298.452	2.529	0	50	CFAA	
C[C@H](C[C@@H](O)c1ccc(F)cc1)N[C@H](C)c1cnccn1	252512329	PINBWMGEABGTND-XHBSWPGZSA-N	289.354	2.779	0	50	CFAA	
CC1=NN(C(=O)c2ccc(C(C)C)cc2)[C@](O)(C(F)F)C1	204434	REYPPSKLUIOFLA-OAHLLOKOSA-N	296.317	2.986	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(N)=O)c2)cc1	1399047	QGBKOGPWIGWVFA-UHFFFAOYSA-N	270.332	2.642	0	50	CFAA	
CCOC(=O)c1c(C)nc2ccc(Br)cn12	39320724	BIAJKYQDKAHEME-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	
Cc1noc(Cl)c1CCC(=O)N[C@@H]1CC=CCC1	172391023	AWQHUXUATWILFL-SNVBAGLBSA-N	268.744	2.794	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1nc2ccc(F)cc2[nH]1	216184455	HNHVVXTTWXCHJJ-UHFFFAOYSA-N	288.326	2.939	0	50	CFAA	
O[C@H](CN1CCC[C@H]1c1ccc(F)cc1)C(F)(F)F	253369791	IDVFDBRLLWXNQP-NWDGAFQWSA-N	277.261	2.886	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1nc2ccc(Cl)cn2c1F	215206950	RPQOJYONQADFOR-SNVBAGLBSA-N	293.729	2.917	0	50	CFAA	
CC[C@@H](C)Nc1ccc(-c2nc(CCOC)no2)cn1	72480073	AYONIVZPFAHIHK-SNVBAGLBSA-N	276.340	2.531	0	50	CFAA	
COc1ccc(OCCN2CC[C@]3(CCCOC3)C2)cc1	367053356	FGCHNOXCMRBALA-QGZVFWFLSA-N	291.391	2.577	0	50	CFAA	
Cc1cc(NC(=O)[C@H](C)N(C)C[C@H]2CC=CCC2)on1	330814511	COQCBPQJQIUQQI-STQMWFEESA-N	277.368	2.598	0	50	CFAA	
NCCNCCCCSc1ccc(Cl)cc1	39960853	DUXOVGNWVWUSEU-UHFFFAOYSA-N	258.818	2.761	0	50	CFAA	
CCc1ccc(CN[C@H]2CCO[C@@H]2c2cccnc2)o1	284896966	HIDLIZZJJKGLQN-JKSUJKDBSA-N	272.348	2.857	0	50	CFAA	
Cc1cc(N2CCC[C@H]2C(=O)O)c2ccc(F)c(F)c2n1	262075805	DIGMHDGFXSFKBW-NSHDSACASA-N	292.285	2.875	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(N(C)C)cc1)c1ncc(C)[nH]1	216029119	BYLOBYMQXLMYBH-AWEZNQCLSA-N	286.379	2.665	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)C[C@H](C)c2ccccc2C)C1	158913732	YNVORQFCQSCTQT-JKSUJKDBSA-N	288.435	2.947	0	50	CFAA	
CCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1	71376121	HGFJQIGCSMQUPJ-UHFFFAOYSA-N	282.343	2.678	0	50	CFAA	
C[C@@H](NCCC1OCCO1)c1nc(C(C)(C)C)cs1	126900993	WJJKSOROWVHXHT-SNVBAGLBSA-N	284.425	2.854	0	50	CFAA	
COCc1noc([C@@H](C)N2CCc3cc(C)c(C)cc32)n1	241809968	SCAKGLGOBBARHW-GFCCVEGCSA-N	287.363	2.957	0	50	CFAA	
O=C1CCC(CNC(=O)OCc2ccccc2)CC1	44137891	KBXVCSAZKWKBLJ-UHFFFAOYSA-N	261.321	2.672	0	50	CFAA	
Cc1ccnc(N[C@H]2CCN(C(=O)C3CCCCC3)C2)c1	242106170	WHNXJEPKAKOKEL-HNNXBMFYSA-N	287.407	2.983	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2cncc(Cl)c2)C1	223396261	XOZPVYMXTIQLJI-CYBMUJFWSA-N	282.771	2.766	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)C(=O)CCOc1ccccc1	220519351	SXJNKJIWZDHYES-MRXNPFEDSA-N	291.391	2.873	0	50	CFAA	
COc1cc(-c2noc([C@@](C)(OC)C3CC3)n2)cc(C)n1	291151697	ZMQHXFMRFKHTJU-HNNXBMFYSA-N	289.335	2.720	0	50	CFAA	
COc1cccc(OC)c1-c1ccc2ncnc(N)c2c1	96153095	ALTVLUGPDACQJF-UHFFFAOYSA-N	281.315	2.896	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCC[C@H](O)CC3)c2c1	294870846	OLTYEXMZUCLZFG-ZDUSSCGKSA-N	287.359	2.982	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CN[C@H]1CCc2[nH]ncc2C1	248428922	SHFLQTBCCIRJEH-AEGPPILISA-N	259.397	2.849	0	50	CFAA	
CCC1=NO[C@@H](C(=O)NCc2nc(C(C)(C)C)cs2)C1	252489449	JRGBNKMEUUBBGM-SNVBAGLBSA-N	295.408	2.612	0	50	CFAA	
CCC(=O)O[C@]1(c2ccc(C)cc2)CCN(C)[C@H]1C	255999724	ROOQMFGONPGNRH-XJKSGUPXSA-N	261.365	2.868	0	50	CFAA	
CN(C(=O)c1c(O)cccc1F)c1ccc(F)cc1	185071107	JMWHOUWQBKOHAC-UHFFFAOYSA-N	263.243	2.947	0	50	CFAA	
COc1cc(C(=O)OC(C)(C)C)c(N)cc1Cl	536957082	BJOGLRHFYXIYSW-UHFFFAOYSA-N	257.717	2.886	0	50	CFAA	
CSC[C@@H]1CCCN(C(=O)c2c(C)cc(C)nc2O)C1	294524367	FLCOGUGSHVMRET-GFCCVEGCSA-N	294.420	2.619	0	50	CFAA	
Cc1nc(CCCN)n(-c2ccc(C(C)C)cc2)n1	827384913	GCTPDOMJVQQZCV-UHFFFAOYSA-N	258.369	2.590	0	50	CFAA	
OC[C@@H]1CCCCN1CCCNc1ccc2ccccc2n1	828710785	FAZQTKMOIPBNPR-INIZCTEOSA-N	299.418	2.884	0	50	CFAA	
CC1=C(c2ccccc2)[C@H]1C(=O)NCc1noc(C(C)C)n1	827688888	APBMRGFCIIWUSX-HNNXBMFYSA-N	297.358	2.913	0	50	CFAA	
C1=CC[C@@H](CNCc2nncn2CCc2ccccc2)CC1	952869889	OFXLZSVSGKSENY-QGZVFWFLSA-N	296.418	2.967	0	50	CFAA	
CCNC(=O)c1cc(NC(=O)c2ccoc2)ccc1Cl	952864611	KQWPIUZWTREWHP-UHFFFAOYSA-N	292.722	2.935	0	50	CFAA	
Cc1nc([C@H]2CCCCN2CC2(O)CCC(C)CC2)n[nH]1	407982422	GMUUNQLGUNEWRW-CXOJTPOUSA-N	292.427	2.581	0	50	CFAA	
C[C@@H]1CCC[C@H](NC[C@@H](CO)Cc2ccccn2)[C@@H]1C	221772174	VGULFCFEMANQHA-AIANPOQGSA-N	276.424	2.647	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H](CO)c1ccccc1	170593119	FHVRVJRDUPUABC-KRWDZBQOSA-N	295.386	2.668	0	50	CFAA	
CC(C)Oc1ccccc1CN1CC[S@](=O)[C@@H](C)[C@H]1C	170633673	CVMOKLJWWGKBBP-CKNLXJGOSA-N	295.448	2.815	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC=C(c2cccnc2)C1	581937915	DGXNQENTLQCFPI-UHFFFAOYSA-N	267.332	2.648	0	50	CFAA	
CCCN1CCC(Nc2cc(OC)cc(OC)c2)CC1	182396	JPXZWXZAHSVNBJ-UHFFFAOYSA-N	278.396	2.990	0	50	CFAA	
c1ccc2c(c1)CC(N1CCC[C@@]3(CCc4c[nH]nc43)C1)C2	1800413915	JWJOOXNXPKMZNZ-LJQANCHMSA-N	293.414	2.857	0	50	CFAA	
Cn1c(C(=O)NCC2CC2)cc2c(Cl)cccc21	1565524720	UGZQXHYVSDQOIX-UHFFFAOYSA-N	262.740	2.972	0	50	CFAA	
O=C(NC1CCCCC1)[C@@H]1OCCc2ccccc21	4839954	SVXGQPZFUQWTMW-OAHLLOKOSA-N	259.349	2.749	0	50	CFAA	
Cc1cc([C@H]2CCCCN2Cc2cn(C)c(C)n2)no1	1857689449	DNDWYGTVGOFNLK-OAHLLOKOSA-N	274.368	2.752	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCc1ccc(Cl)cc1	5673820	AQIOFCSOLJBVRW-STQMWFEESA-N	295.766	2.847	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)C(F)(F)F	5969554	BUKDWQICSAAFJH-WCQYABFASA-N	298.308	2.692	0	50	CFAA	
CCOc1ccc(CCC(=O)NC(C)(C)C)cc1OC	11990540	ZPZNHNNYXSVQTG-UHFFFAOYSA-N	279.380	2.941	0	50	CFAA	
O=C(CC1CC1)N[C@H]1CCCN(CC2CCCCC2)C1	12835235	BKWABNXWHKRSII-INIZCTEOSA-N	278.440	2.947	0	50	CFAA	
O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)c1ccccc1	12945157	VJDJNFOZZRUJMG-MRXNPFEDSA-N	294.354	2.930	0	50	CFAA	
COc1cc(Br)c(O)c(Br)c1	13449727	SGIZMXOUTHAIAN-UHFFFAOYSA-N	281.931	2.926	0	50	CFAA	
C[C@H]1CN(C(=O)/C=C/c2ccc(Cl)cc2)C[C@@H](C)O1	13898370	NQTUZQVOBZEYMF-YFHYCDLPSA-N	279.767	2.989	0	50	CFAA	
Cc1ccccc1CNCc1ccc(C(=O)O)cc1	13946001	RPQHQYYVVSTNRL-UHFFFAOYSA-N	255.317	2.983	0	50	CFAA	
CCCCCCNC(=O)[C@@H]1CC(=O)O[C@@H]1c1ccccc1	15635905	DLSBNYMQEOKXLI-GDBMZVCRSA-N	289.375	2.987	0	50	CFAA	
CCn1c(-c2cc(OC)cc(OC)c2)n[nH]c1=S	17744392	DQRBFWVICTYVIO-UHFFFAOYSA-N	265.338	2.645	0	50	CFAA	
Cc1cccc(C)c1-c1nccn1[C@H]1CCN(C)C1=O	1857680047	FTEGIMPMPCCOGP-ZDUSSCGKSA-N	269.348	2.570	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C	101482758	SWZUBTUESHPKPT-JURCDPSOSA-N	285.343	2.765	0	50	CFAA	
C[C@@H]1CC[C@@]2(CCN(C(=O)CCCCc3c[nH]nn3)C2)C1	118989965	AJLFJLSHMWMBIG-CZUORRHYSA-N	290.411	2.556	0	50	CFAA	
Cc1csc(C(=O)N2CCCC[C@@H]2C(=O)O)c1Cl	235956028	VZYOOQKYFZVHLX-MRVPVSSYSA-N	287.768	2.789	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC[C@H](N)C1	237098639	NAOMCFQAPYTBED-GWCFXTLKSA-N	298.789	2.955	0	50	CFAA	
Cc1ccc(-c2cc(NC(=O)CCOCC(F)F)[nH]n2)o1	252478310	AJCDLEYPSOBETK-UHFFFAOYSA-N	299.277	2.588	0	50	CFAA	
O=C(Nc1ccc(Cc2ccncc2)cc1)c1cocn1	591104140	ZZYWMBVPRSVQOU-UHFFFAOYSA-N	279.299	2.913	0	50	CFAA	
CC1CC(NC(=O)Cc2ccc3cccnc3c2)C1	820536142	NYWZFKYDPSBPMH-UHFFFAOYSA-N	254.333	2.692	0	50	CFAA	
CCc1noc(C)c1C(=O)N1CCCC[C@@]12CCCOC2	1775990882	GCHBQMOCNQHJIK-INIZCTEOSA-N	292.379	2.721	0	50	CFAA	
CC[C@@H](CC(F)F)CN1CCC2(CC1)C[C@@H]2C(=O)O	659788085	FYVBXGRVKFGPKC-WDEREUQCSA-N	275.339	2.855	0	50	CFAA	
CCc1sc(C(=O)N[C@H]2CCNCC2(C)C)cc1C	334620571	PEOMOOVMTQSJDA-ZDUSSCGKSA-N	280.437	2.737	0	50	CFAA	
Cc1ccc(CC[P@](=O)(O)CN2CCCCC2)cn1	19818013	KBGCZSPCNNTLTD-UHFFFAOYSA-N	282.324	2.646	0	50	CFAA	
CC[C@H](COC)n1cc(-c2ccc(OC)c(F)c2)nn1	2325772793	IHRCOUOXCCVEQS-LLVKDONJSA-N	279.315	2.690	0	50	CFAA	
CC(=O)Nc1ncc2c(n1)C[C@@H](c1ccc(C)cc1)CC2=O	69781	OMXNJIKVGGNECR-CYBMUJFWSA-N	295.342	2.656	0	50	CFAA	
Cc1ccnc(NC(=O)Cc2ccc(Cl)cc2)n1	1049217	GJZSDEWZEKNPEL-UHFFFAOYSA-N	261.712	2.620	0	50	CFAA	
Cc1cccc(C(=O)c2cnn(-c3ccccc3)c2N)c1	2522141	PAYNTIBIKBNHHH-UHFFFAOYSA-N	277.327	2.994	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2)s1	2628622	IMVQGXXLNRKHKY-UHFFFAOYSA-N	267.375	2.882	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CCOc1ccc(F)cc1	2878154	VVNAGOXDBCDUPI-UHFFFAOYSA-N	285.274	2.501	0	50	CFAA	
O=C(c1cc(-c2ccccc2O)on1)N1CCCCC1	3908552	LGARGKHXPIECIR-UHFFFAOYSA-N	272.304	2.673	0	50	CFAA	
Cc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1	4056311	HBSYDLJUJSGNKJ-UHFFFAOYSA-N	298.293	2.963	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(C)o2)cc1	4488100	YPARPVFUDQAXAS-UHFFFAOYSA-N	258.277	2.799	0	50	CFAA	
CCOc1cc(C)c([C@H](O)CCC(=O)O)cc1C	6678489	UACZEDNOYSAHPF-GFCCVEGCSA-N	252.310	2.600	0	50	CFAA	
CC(C)CN(Cc1cccc(O)c1)Cc1cnn(C)c1	55107553	HRDPWUJLUNWRLR-UHFFFAOYSA-N	273.380	2.784	0	50	CFAA	
CCc1cccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1	100797305	BNNPHDKYMMEELU-JURCDPSOSA-N	287.359	2.934	0	50	CFAA	
O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCCC1	280730818	IPNFPSMQZRGYOI-UHFFFAOYSA-N	293.273	2.910	0	50	CFAA	
Cc1nn(-c2ccc([C@H](C)O)cc2)c(C)c1CCC(=O)O	67788013	QLVYDBKHDKNFHU-LBPRGKRZSA-N	288.347	2.560	0	50	CFAA	
Cc1n[nH]c(-c2ccc(-c3noc(C4CC4)n3)cc2)n1	65410368	RCGAENJRWPACPA-UHFFFAOYSA-N	267.292	2.708	0	50	CFAA	
Fc1ccc([C@@H]2CCCN2CCn2cccn2)cc1	64140235	SLHQVUHPIJMPSN-HNNXBMFYSA-N	259.328	2.859	0	50	CFAA	
CCn1cc(CNC[C@H]2CCCO2)c2ccccc21	20935043	ABUQWPVFECLGNI-CQSZACIVSA-N	258.365	2.930	0	50	CFAA	
CC[C@@H](OC)C(=O)Nc1cc(Cl)ccc1N(C)C	67813388	BQVNGGQCUIXUSF-GFCCVEGCSA-N	270.760	2.770	0	50	CFAA	
CC(=O)NN1c2ccccc2CCc2ccccc21	321844	BUFUBCXTFHXDSP-UHFFFAOYSA-N	252.317	2.974	0	50	CFAA	biogenic
CO[C@H]1CCC[C@H]1NC(=O)C(C)(C)C1CCCC1	252481792	CRZVZBRYDXYWLU-OLZOCXBDSA-N	253.386	2.887	0	50	CFAA	
CCn1cc(CN(C)C(=O)c2ccc(Cl)cc2)cn1	2764432	WYVLIQCWLMRAJM-UHFFFAOYSA-N	277.755	2.829	0	50	CFAA	
COc1cccc2ccc(-c3nn4c(C)nnc4s3)nc12	36559006	BDRBWZNBRLSYQQ-UHFFFAOYSA-N	297.343	2.718	0	50	CFAA	
Cc1n[nH]c(C)c1CNC[C@H]1CCO[C@@H]1c1ccccc1	328627711	MZBRLXOJTPRDMW-NVXWUHKLSA-N	285.391	2.894	0	50	CFAA	
CC[C@@H](NC(=O)C(C)C)c1ccc(OC)c(OC)c1	72446913	BLIRQCDKIYITFZ-GFCCVEGCSA-N	265.353	2.927	0	50	CFAA	
Cc1cc(C)c(NC(=O)NCC(C)(C)C[C@H](C)O)c(C)n1	253424468	GPMDZNRLSXWFFV-LBPRGKRZSA-N	293.411	2.925	0	50	CFAA	
CCOC1CC(Sc2nnc(N3CCCC3)s2)C1	253428399	ALEQQVUBUNWIEE-UHFFFAOYSA-N	285.438	2.798	0	50	CFAA	
CC(C)(O)C(=O)N1CCC(=Cc2ccc(F)c(F)c2)CC1	365186851	YVMGIZUKLVLOJO-UHFFFAOYSA-N	295.329	2.742	0	50	CFAA	
O=C(c1cnc2ccc(F)cc2c1)N1CCCc2n[nH]cc21	447636661	NENGIVIXUCIWIA-UHFFFAOYSA-N	296.305	2.690	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(c1)OCO2	241470683	NWZUEDXERQPFEM-NTZNESFSSA-N	275.348	2.970	0	50	CFAA	
Cc1cc(/C=C/c2ccncn2)ccc1-n1cncn1	157354397	UJQDLAOJXJGUGO-DUXPYHPUSA-N	263.304	2.536	0	50	CFAA	
Cc1cn(CCn2ccnc2-c2ccc3occc3c2)nn1	77407128	YRLUGUCFPUXLNO-UHFFFAOYSA-N	293.330	2.896	0	50	CFAA	
O=C1C[C@H](Cc2nccs2)CN1c1ccccc1	219517654	PGVXKLKRHWZVCX-NSHDSACASA-N	258.346	2.739	0	50	CFAA	
O=C(CCCn1cccc1)N1CC[C@H](O)c2ccccc2C1	374798347	HDBZFJXQGUVOAJ-KRWDZBQOSA-N	298.386	2.734	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)Cc1cccs1	223483484	FGKJIVKYJUQTBZ-UHFFFAOYSA-N	291.420	2.722	0	50	CFAA	
CCn1ccnc1CNC(=O)c1ccc2c(c1)CCCC2	295694763	IMFBUFMFMMTWCG-UHFFFAOYSA-N	283.375	2.712	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1noc(-c2ccccc2)n1	95501444	NQQMTXBNXGIPPF-GFCCVEGCSA-N	287.319	2.713	0	50	CFAA	
Cc1cc(CNc2ccc3c(C)noc3c2)n(C)n1	585136973	ASPDRBSXBAPMOB-UHFFFAOYSA-N	256.309	2.790	0	50	CFAA	
Cc1cc(C(=O)Nc2nc3c(Cl)cccc3n2C)[nH]n1	185835984	CSBUWALSVZCQQM-UHFFFAOYSA-N	289.726	2.511	0	50	CFAA	
Cc1ncc(NC(=O)NC2(C3CCC3)CCC2)cn1	584396296	OICRWGBMVMDACM-UHFFFAOYSA-N	260.341	2.629	0	50	CFAA	
COc1cc(SC)ccc1NC(=O)N[C@H]1C[C@@H]1C	192676140	NJCKSHLVVINDAG-KWQFWETISA-N	266.366	2.947	0	50	CFAA	
CCCNc1ccc(CNC(=O)[C@H]2CCCOC2)cc1	193027515	ABBNUFLKGFRGJI-AWEZNQCLSA-N	276.380	2.551	0	50	CFAA	
C[C@]1(c2ccccc2F)CN2CCCCCCN2C1=O	1615055738	NANIPGLUGSYLAB-MRXNPFEDSA-N	276.355	2.717	0	50	CFAA	
CC1(S(=O)(=O)N2CCC[C@@H](c3ccncc3)CC2)CC1	1616037737	FDQVMEKFIZYIOO-CYBMUJFWSA-N	294.420	2.533	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1	64306	HEVXIAMRBRLSEJ-VQHVLOKHSA-N	273.332	2.877	0	50	CFAA	
CCc1noc(NC(=O)c2c(CC)noc2C)c1C	1529161261	FOZDFEDUOMBIGE-UHFFFAOYSA-N	263.297	2.657	0	50	CFAA	
CCCC[C@@H]1CN(Cc2noc(C)n2)C[C@H](C(C)C)O1	1857721463	QBQPSZCXFYCHAA-ZIAGYGMSSA-N	281.400	2.794	0	50	CFAA	
CC1(F)CC(NC(=O)Nc2ccc(Cl)nc2)C1	1875265709	KMFZVFDDHCSQCC-UHFFFAOYSA-N	257.696	2.747	0	50	CFAA	
Cc1c(F)ccc(-c2ccc(-c3nn[nH]n3)cc2)c1O	1772712507	SXJWTZVFQWDLKE-UHFFFAOYSA-N	270.267	2.687	0	50	CFAA	
CCCc1nc(C)cc(N(CC)Cc2cnn(CC)c2)n1	1772706048	GOFJJFBTYMROJD-UHFFFAOYSA-N	287.411	2.980	0	50	CFAA	
CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccccn1	16580519	OUHDSYACQFKUMG-HNNXBMFYSA-N	288.322	2.695	0	50	CFAA	
CCC(=O)Nc1c(Br)cc(C)cc1C(=O)O	16622872	BZHKWDJIFXRWBM-UHFFFAOYSA-N	286.125	2.804	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](N=c1cnc3ccccc3[nH]1)CCC2	1857686287	PGSKDKYVEZUQGD-AWEZNQCLSA-N	293.374	2.583	0	50	CFAA	
CC[C@](NC(=O)c1coc(C)c1)(C(=O)O)c1ccccc1	263211753	WULGDFNVFLRXGL-MRXNPFEDSA-N	287.315	2.708	0	50	CFAA	
O=C(COc1ccc(Cl)cc1)N[C@@H]1C=CCC1	855419412	JUKNVCGDDRXXMW-LLVKDONJSA-N	251.713	2.554	0	50	CFAA	
C=CC(=O)NC[C@H]1N(C(=O)OC(C)(C)C)CCCC1(C)C	1875367388	BBCJKJFSNWCGQQ-GFCCVEGCSA-N	296.411	2.714	0	50	CFAA	
C=CC(=O)NCc1ccc(-n2ccc(C3CC3)n2)cc1	1875367338	CHQXNXOQPOJHLV-UHFFFAOYSA-N	267.332	2.552	0	50	CFAA	
Cc1ccc([C@H](C)C(=O)NC2(c3ccccc3)COC2)o1	888566451	VRSCUWNFFZMZRZ-ZDUSSCGKSA-N	285.343	2.733	0	50	CFAA	
Cc1noc(C2CN(Cc3ccc(CC(C)C)nc3)C2)n1	894820577	XZXXNPXVVXJKLV-UHFFFAOYSA-N	286.379	2.571	0	50	CFAA	
CCn1cncc1CNC[C@@H]1C[C@H]1c1ccccc1	418072857	YOUZGIQEEYIWJX-HOCLYGCPSA-N	255.365	2.796	0	50	CFAA	
Cc1cnc2[nH]c(-c3cn(C)nc3C(C)C)nc2c1	2050024752	HNUPWKOOWWPEAI-UHFFFAOYSA-N	255.325	2.790	0	50	CFAA	
Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CCC2	427689	XAAMRYXBEDFDSQ-UHFFFAOYSA-N	261.321	2.942	0	50	CFAA	
COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCC1	528587	WSSXDBNDSFIRCD-UHFFFAOYSA-N	297.420	2.777	0	50	CFAA	
O=C1CCSc2nc(-c3ccc(Cl)cc3)nn21	1061521	RZGQMXLFVJRRHA-UHFFFAOYSA-N	265.725	2.735	0	50	CFAA	
Cc1ccsc1CN(CCCN(C)C)CCCN(C)C	2498760	AXPMFOPLXISTCB-UHFFFAOYSA-N	297.512	2.762	0	50	CFAA	
Cc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O	2511450	OGMPKTUPLFYBGH-LLVKDONJSA-N	265.309	2.645	0	50	CFAA	
CC(C)(C)Nc1nc(Cl)nc(NC(C)(C)C)n1	4011657	FOCLPSNTXOGURM-UHFFFAOYSA-N	257.769	2.946	0	50	CFAA	biogenic
CN(C)C(=O)c1ccc(OCc2ccccc2)cc1	4841828	PKAUTISZDPDBKK-UHFFFAOYSA-N	255.317	2.967	0	50	CFAA	
COc1ccc2c(C)cc(N3CCCN(C)CC3)nc2c1	4996825	HUQNEFYWZNSUAL-UHFFFAOYSA-N	285.391	2.694	0	50	CFAA	
CC(=O)c1cnc2nc(SCCC(C)C)nn2c1C	6670108	WWKJFEWOGMVSNM-UHFFFAOYSA-N	278.381	2.774	0	50	CFAA	
CCCCN(Cc1ccco1)C(=O)[C@@H]1CCCO1	6670837	QXQXUJTVYVGBHN-ZDUSSCGKSA-N	251.326	2.587	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1	6741346	YWWBFOSDPKMADR-ZENOOKHLSA-N	291.391	2.700	0	50	CFAA	
O=C(CCn1cncn1)Nc1cc(Cl)cc(Cl)c1	8714551	GUHBUIWXCAPVNA-UHFFFAOYSA-N	285.134	2.614	0	50	CFAA	
CC[C@@H](C)N(Cc1cccnc1)C(=O)CCSC	55284961	HHZNHEFRNPELNA-GFCCVEGCSA-N	266.410	2.962	0	50	CFAA	
CCCn1nccc1C1CCN(C[C@H](N)CC(C)C)CC1	414749248	VUVHQWYEPQARAF-MRXNPFEDSA-N	292.471	2.846	0	50	CFAA	
CN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1ccccc1	9280549	BLTJXHMXPMPPBX-LSDHHAIUSA-N	281.311	2.682	0	50	CFAA	
CC(C)=CCN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1	343859942	WGQMGTHAKVFNMN-KBPBESRZSA-N	297.443	2.954	0	50	CFAA	
Cc1[nH]c2c(c1C(=O)O)C(=O)C[C@H](c1ccco1)C2	22127045	MHDKVJOIPVGEAK-MRVPVSSYSA-N	259.261	2.527	0	50	CFAA	
Cc1cc([C@H](C)NC[C@@H](C)O)ccc1Br	134539376	PVNLLFPZPXVPTL-ZJUUUORDSA-N	272.186	2.789	0	50	CFAA	
C(=C/c1nc2ccccc2o1)\c1nnc([C@@H]2CCOC2)o1	299740889	BZPBPLDYDAXUGM-BRAIEQGRSA-N	283.287	2.885	0	50	CFAA	
COc1ccc(-c2ccc(C)cc2-n2cccn2)nn1	67872316	DKYTYPMRWDWJML-UHFFFAOYSA-N	266.304	2.646	0	50	CFAA	
O=C(CCc1ccccc1)N1CCN(Cc2ccco2)CC1	20472547	DKJJZNORKUKNRG-UHFFFAOYSA-N	298.386	2.557	0	50	CFAA	
CC(C)OCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C	253430944	SPNJUVCTJQQQFJ-OCCSQVGLSA-N	279.355	2.955	0	50	CFAA	
O=C(N1CCOCC1)N1CCCC[C@H]1c1ccc(F)cc1	72122347	IDMDMWOASWJJJR-HNNXBMFYSA-N	292.354	2.805	0	50	CFAA	
CCc1c(-c2csc(CCNC)n2)[nH]c(C)c1C(C)=O	434659796	UTWAWNDFTMJUGN-UHFFFAOYSA-N	291.420	2.974	0	50	CFAA	
O=C(NCc1ccc(F)cn1)c1cc(-c2ccccc2)[nH]n1	358269159	BYVYTZKDAWTZHK-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
CCn1cc(C(=O)Nc2ccc(OCC(F)F)cc2)cn1	359743656	YDEACPMUHSTYAA-UHFFFAOYSA-N	295.289	2.799	0	50	CFAA	
Cc1cccc([C@@H](C)NC(=O)N[C@H]2CC23CCOCC3)c1	333041678	AFYKADSQFDJYKJ-HIFRSBDPSA-N	288.391	2.924	0	50	CFAA	
CC[C@@H]1CCCN1S(=O)(=O)c1cnc2ccccc2c1	333250064	YCRGLAOBKYGOCP-CYBMUJFWSA-N	290.388	2.798	0	50	CFAA	
COCCN1C[C@@H](Cc2ccccc2OC(C)C)CC1=O	219291468	DNRRQSWWYYBYFO-AWEZNQCLSA-N	291.391	2.511	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NC(=O)[C@H]2C[C@H]2c2ccccc2)n1	241383485	MVRHBXLNKCJHMS-JQFCIGGWSA-N	297.402	2.808	0	50	CFAA	
Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1	336189811	QTIVUHNSNPGYAH-UHFFFAOYSA-N	285.731	2.820	0	50	CFAA	
C[C@H](Cc1cnccn1)N(C)C(=O)c1ccc2cc[nH]c2c1	220193894	QYISSZZQABVVKO-GFCCVEGCSA-N	294.358	2.661	0	50	CFAA	
O=C(Nc1cc(-c2ccccc2)[nH]n1)c1cc(C2CC2)[nH]n1	341651171	ZGCLWUBISSEHTA-UHFFFAOYSA-N	293.330	2.930	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2ncc(F)cc2F)c(C)s1	221344652	VGDSINYGUVOTKR-ZCFIWIBFSA-N	297.330	2.924	0	50	CFAA	
O=C(N[C@@H]1C=CCCC1)c1ccc(-n2ccnc2)cc1	176832284	LGCFOUSQSKYKGI-CQSZACIVSA-N	267.332	2.711	0	50	CFAA	
Cc1nc(N)ccc1C[C@H]1COc2ccccc2C1	91914633	GRHOKKVXWLMBTL-GFCCVEGCSA-N	254.333	2.766	0	50	CFAA	
c1cncc(Cc2ncnn2CC2CCCCC2)c1	91872337	XFISBYHMEDUMTG-UHFFFAOYSA-N	256.353	2.844	0	50	CFAA	
Cc1noc(C)c1CN(C)C(=O)CC[C@@H]1CCCCN1C	95380965	RZRROJQLWXVBGX-AWEZNQCLSA-N	293.411	2.514	0	50	CFAA	
CCc1occc1C(=O)N1CCc2ccc(C(=O)O)cc21	234208165	VNWRXABIEFEGQX-UHFFFAOYSA-N	285.299	2.743	0	50	CFAA	
O=C(c1cnc2c(c1)CCCC2)N1CC(c2ccccn2)C1	97334353	NBMSRUZBMPONAI-UHFFFAOYSA-N	293.370	2.595	0	50	CFAA	
CN(CCCOCc1ccccc1)CC1(C)COC1	439473668	WIWQAKUFMXGWPC-UHFFFAOYSA-N	263.381	2.562	0	50	CFAA	
Cc1ccc(-c2ccc(CN3CCC[C@H](C(N)=O)C3)cc2)o1	230499241	YBSVWAIBNMQNHA-INIZCTEOSA-N	298.386	2.952	0	50	CFAA	
O=C1CC[C@H]2CN(Cc3ccccc3)CC[C@@H]2N1C1CC1	246325209	SCEBQEXKOXURIY-RDJZCZTQSA-N	284.403	2.662	0	50	CFAA	
NCc1ccc(Br)c(Br)c1F	263624570	RQPVRTBBRNQQLE-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CCCCS(=O)(=O)N[C@@H](c1ncccc1C)C1CC1	534634126	QWOJWAGDTMFZHR-CQSZACIVSA-N	282.409	2.561	0	50	CFAA	
CNc1nc(-c2c(C)nn(C)c2C)cc(C(C)(C)C)n1	824091280	CTQCKLSHPRMOTH-UHFFFAOYSA-N	273.384	2.833	0	50	CFAA	
CCOCC(=O)c1cccnc1NC(=O)OC(C)(C)C	725346620	NXYGUOKECDNTPM-UHFFFAOYSA-N	280.324	2.648	0	50	CFAA	
CN(CCC(C)(C)O)C(=O)c1cc(F)cc(Cl)c1	584893847	ACZAIOYTVFXDHY-UHFFFAOYSA-N	273.735	2.712	0	50	CFAA	
CSCc1ccc(C(=O)N2CCCC[C@@H]2CN)cc1	237384778	LLDPZNNMCWFVLO-CQSZACIVSA-N	278.421	2.503	0	50	CFAA	
CC1(C)CCc2cc(CC(=O)NCC3CC3)ccc2O1	888105548	ORVDVHLZMVZXBX-UHFFFAOYSA-N	273.376	2.859	0	50	CFAA	
Cc1ccc(C[C@@H](C)C(=O)Nc2nonc2C)cc1	170593135	XBZXCKTZOXYYLL-SNVBAGLBSA-N	259.309	2.504	0	50	CFAA	
CCC[C@H](C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	170626471	VIWJNFFAYZIWMH-RWMBFGLXSA-N	261.431	2.730	0	50	CFAA	
O=[S@](CCOC1CCCCCC1)c1n[nH]c(C2CC2)n1	170650388	SHXPYMHXTUDLKT-HXUWFJFHSA-N	297.424	2.529	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CCC[C@H]21	738443085	UWIHAZAMAAEFAB-PSASIEDQSA-N	251.717	2.751	0	50	CFAA	
Fc1ccc2c(c1)OCCN2Cc1cncs1	195579107	OCSKKWXKLSAABG-UHFFFAOYSA-N	250.298	2.681	0	50	CFAA	
C[C@]12CN([C@@H](C(=O)O)c3cccnc3)C[C@H]1[C@@H]1CC[C@H]2C1	570226071	OGXCCAXUYBSFEJ-YNIRGQLTSA-N	286.375	2.575	0	50	CFAA	
Cc1ccc([C@@H](O)C(=O)c2ccc(N(C)C)cc2)cc1	390047	DPOIKMMAJRTGHX-MRXNPFEDSA-N	269.344	2.977	0	50	CFAA	
COc1cccc(C)c1C(=O)NCCSC(F)(F)F	1506415607	FBLKNCLAJHWCKN-UHFFFAOYSA-N	293.310	2.986	0	50	CFAA	
CC[C@H](C)N(Cc1ccccn1)Cc1cnc(C)cn1	1506401500	IUAKHLAOJPRVDW-AWEZNQCLSA-N	270.380	2.981	0	50	CFAA	
CCCCCC(=O)Nc1nnc(CCOCC)s1	1529181070	PRABXTAIZDYVKB-UHFFFAOYSA-N	271.386	2.636	0	50	CFAA	
Cc1nsc(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C32CC2)n1	208426144	RMBPZTCSVKBCJF-DCAQKATOSA-N	290.392	2.570	0	50	CFAA	
O=C(Nc1cccnc1Cl)c1cc(C2CC2)on1	3908732	LGNZXTSAOZOCIL-UHFFFAOYSA-N	263.684	2.853	0	50	CFAA	
Cc1cc(C)c2nccc(N3C[C@H]4C[C@@H](O)[C@H]4C3)c2c1	1772804806	VDMXGPUXROLKNI-IVMMDQJWSA-N	268.360	2.669	0	50	CFAA	
Cc1cc(S(=O)(=O)n2cccn2)c(Cl)cc1Cl	11614084	YHXWFQVZOHWCIA-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
Cc1ccc2[nH]c(=O)c(COC(=O)C(C)C)cc2c1	13770600	FEPBNISVINWCIU-UHFFFAOYSA-N	259.305	2.536	0	50	CFAA	
Cc1nc2sc3c(O)cc(=O)[nH]c3c2c(C)c1C	18189046	OGRVZGBYHJPTOD-UHFFFAOYSA-N	260.318	2.769	0	50	CFAA	
CCOC(=O)c1cnn2c(C)cc(-c3ccccc3)nc12	35759	IAYAKQRHDBYXSS-UHFFFAOYSA-N	281.315	2.881	0	50	CFAA	
Cn1nc2c(c1NC(=O)[C@H]1CC13CCCCC3)CCC2	335884135	RBXSECHYQIOFOM-GFCCVEGCSA-N	273.380	2.818	0	50	CFAA	
O=C(CCOc1ccccc1)NCc1ccccc1	133005	SLTBEBSIBTXWJA-UHFFFAOYSA-N	255.317	2.772	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2ccoc2C)cc1	433983	PALJRQPOCBDFNH-UHFFFAOYSA-N	259.261	2.627	0	50	CFAA	
CSc1nc(NCc2ccnc(N(C)C)c2)ncc1C	1875294281	QCPCSQIFWIZAFP-UHFFFAOYSA-N	289.408	2.580	0	50	CFAA	
c1ccc(-c2csc(=N[C@@H]3COC4(CCC4)C3)[nH]2)nc1	1875280468	LXTXPDLEMJWXHB-NSHDSACASA-N	287.388	2.751	0	50	CFAA	
Oc1nc2cccc(-c3cnn(CC(F)(F)F)c3)c2[nH]1	1875327196	UKAJVODKHBXOOW-UHFFFAOYSA-N	282.225	2.694	0	50	CFAA	
C[C@H](N[C@H]1CC[C@H](Nc2ccccn2)CC1)[C@H]1CCOC1	1875338871	OJDIKYJZXMIHLW-VGWMRTNUSA-N	289.423	2.819	0	50	CFAA	
Cc1ncccc1CCNC(=O)c1cc2c(s1)CCC2	890837267	SBFLLVDJGZFKRE-UHFFFAOYSA-N	286.400	2.913	0	50	CFAA	
c1ccc(CCN2CCC[C@@H]2c2cccnc2)nc1	411415311	JMWYAQPJMIDVDP-MRXNPFEDSA-N	253.349	2.856	0	50	CFAA	
Cc1cc(C)c(C(=O)NC[C@H](CC2CC2)C(=O)O)s1	630200675	LZRJMYREHXXUMT-NSHDSACASA-N	281.377	2.596	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(CCOc2ccc(F)cc2)C1	395404058	UOSQVQOZRCWZED-AWEZNQCLSA-N	281.371	2.687	0	50	CFAA	
COc1ccc([C@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1	127988	XMQYILMZPLHINK-GFCCVEGCSA-N	276.332	2.915	0	50	CFAA	biogenic
O=C(CCCN1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1	13729501	UTINUIORGRIRTF-CYBMUJFWSA-N	293.338	2.585	0	50	CFAA	
Cc1nn(-c2ccccc2)c2c1-c1[nH]c(=N)sc1CC2	2080385468	KCGDOGLKBSDBID-UHFFFAOYSA-N	282.372	2.815	0	50	CFAA	
CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	39215003	YRTSFGKVUOLBDZ-UHFFFAOYSA-N	289.287	2.539	0	50	CFAA	
O=C1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@@H]12	283264	HARZRCTWABIBKX-ZIAGYGMSSA-N	257.333	2.660	0	50	CFAA	
CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1	456876	SAISZMYNPHYFCI-UHFFFAOYSA-N	253.714	2.817	0	50	CFAA	
CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CC	535018	GTQQDCPDICFUND-UHFFFAOYSA-N	294.376	2.546	0	50	CFAA	
CCOC(=O)C(=C/C(C)=C/c1cccnc1)C(=O)OCC	2902304	HRVJKYVPHHKWSI-FMIVXFBMSA-N	289.331	2.538	0	50	CFAA	
C[C@H](c1ccccc1)n1c(CNC=O)nc2ccccc21	4809864	YILAIRAWALRISS-CYBMUJFWSA-N	279.343	2.892	0	50	CFAA	
O=C(CC(=O)c1ccccc1O)c1cccc(F)c1	4815795	GNFKKJQYSSAUIR-UHFFFAOYSA-N	258.248	2.987	0	50	CFAA	
CCc1ccc(CN2CCN(c3ccccn3)CC2)cc1	4838204	LZKMHDZUVGLYNZ-UHFFFAOYSA-N	281.403	2.966	0	50	CFAA	
CC[C@H](Oc1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1	6745390	PQUMEKWFLCWKLF-KBPBESRZSA-N	297.782	2.793	0	50	CFAA	
CO[C@@H]1CCC[C@@H]2[C@@H]1C2(Br)Br	101092650	OLRVKYLBEIFIAW-QYNIQEEDSA-N	283.991	2.917	0	50	CFAA	
CCOc1ccccc1CN(C)c1ncnc2oc(C)nc12	55183142	SASURCUWRMIXDQ-UHFFFAOYSA-N	298.346	2.961	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c1	8553097	LKOGBRXABVWQOD-OWCLPIDISA-N	261.365	2.651	0	50	CFAA	
O=[S@@]1C[C@]23CC=CC[C@@]2(C1)c1ccccc1CC3	101037084	JDWZYZIAPBZJRK-NUJGCVRESA-N	258.386	2.969	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1C(=O)Oc2ccccc21	101364119	KVZPXUCHUHHZJP-AWEZNQCLSA-N	267.284	2.636	0	50	CFAA	
Cc1cccnc1-c1noc([C@@H]2CCN(C(C)C)C2)n1	20994540	HSYPJDHYGYTMRJ-GFCCVEGCSA-N	272.352	2.638	0	50	CFAA	
COC(=O)[C@H]1CCN[C@@H]1c1c(Cl)cccc1Cl	57330622	OJCNQXAYXHHTBC-CPCISQLKSA-N	274.147	2.817	0	50	CFAA	
CCC(C)(C)c1ccc(O)c(N2C[C@H](C(=O)O)CC2=O)c1	65467857	WFTROMNTFVDCRC-SNVBAGLBSA-N	291.347	2.517	0	50	CFAA	
O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1	68197423	TUIHIKXCMCXXJG-UHFFFAOYSA-N	284.290	2.943	0	50	CFAA	
CNc1ccnc(NCc2ccc(-n3ccnc3C)cc2)n1	65506857	KZJHEIMNOFCSJN-UHFFFAOYSA-N	294.362	2.625	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@H](C3CCOCC3)C2)no1	252538931	NJOGWGLIGGVQMA-ZDUSSCGKSA-N	292.379	2.687	0	50	CFAA	
C[C@H]1CCc2onc(C(=O)NC3CCCCC3)c2C1	2803386	HFVDKHDCAUQBIZ-JTQLQIEISA-N	262.353	2.862	0	50	CFAA	
COC(=O)[C@@H]1CC=C[C@@H](c2ccccc2)[C@]1(C)C(=O)O	71785845	GLJCKXSXXOHRRF-XEZPLFJOSA-N	274.316	2.610	0	50	CFAA	
Cc1ccc(Br)c(C(=O)NCc2ccno2)c1	230723651	IIDXJLFULHCFLB-UHFFFAOYSA-N	295.136	2.676	0	50	CFAA	
C[C@@H]1CC[C@H](NCC2(N(C)C)CCOCC2)C[C@H]1C	253370762	VPWWILHCIIOHIF-KFWWJZLASA-N	268.445	2.512	0	50	CFAA	
CN(CC1CC1)C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1	360007358	PEHPVTXEEQPFCI-UHFFFAOYSA-N	296.374	2.831	0	50	CFAA	
CC(=O)c1ccc(NCc2cn3c(C)cccc3n2)nc1	32523778	JVCOATZDYJWDHN-UHFFFAOYSA-N	280.331	2.852	0	50	CFAA	
CCOc1ccccc1C(=O)Nc1ncc(OC)s1	339174051	IVUWJFBALMJKKG-UHFFFAOYSA-N	278.333	2.803	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)Nc1cccc2c1OCCC2	336382061	RIGDPSQIGGHOAJ-UHFFFAOYSA-N	285.347	2.533	0	50	CFAA	
CN(C(=O)[C@@H]1C[C@@]12CCOC2)c1nc2ccccc2s1	336565065	AIXQOPNFYXCUJZ-ZUZCIYMTSA-N	288.372	2.686	0	50	CFAA	
Cc1nn(CC(=O)NCc2ccsc2)c(C)c1Cl	48892337	RJTDESODLNWTCR-UHFFFAOYSA-N	283.784	2.531	0	50	CFAA	
c1ccc([C@H](NCCn2ccnc2)c2nccs2)cc1	131857248	IFRBEFFQIRLYBH-AWEZNQCLSA-N	284.388	2.719	0	50	CFAA	
COc1ccc(C[C@]2(O)CCCCCCC2=O)cc1	43199239	KMBHCIJWRXCLGP-MRXNPFEDSA-N	262.349	2.892	0	50	CFAA	
O=C(NCC1(O)CCCCC1)c1cccc(-c2cnc[nH]2)c1	426722394	HEDHONAAYQJKDW-UHFFFAOYSA-N	299.374	2.502	0	50	CFAA	
CC(C)CCn1cc(-c2cccc(F)c2C(N)=O)cn1	96140470	BTOLOZQEUQNPEI-UHFFFAOYSA-N	275.327	2.834	0	50	CFAA	
COC[C@@H]1CCCN1Cc1cc(Cl)c(OC)c(OC)c1	91862121	IXPIARWVUWJYIV-LBPRGKRZSA-N	299.798	2.968	0	50	CFAA	
CCOC1(C(=O)Nc2ccn3ccnc3c2)CCCC1	294257070	FFVYTPPFZBJKBL-UHFFFAOYSA-N	273.336	2.622	0	50	CFAA	
CO[C@H]1COCC[C@H]1CC(=O)Nc1ccc2c(c1)CCC2	294387377	OJDBJXBYVVYAMO-HOCLYGCPSA-N	289.375	2.555	0	50	CFAA	
CSCCCCN[C@@H]1[C@H]2CCCO[C@H]2C1(C)C	245966684	ZDIBZCFQUBJLKF-JHJVBQTASA-N	257.443	2.923	0	50	CFAA	
CC1CCN(C[C@@H]2CCCN(CCCCC(=O)O)C2)CC1	181584089	XEULSJPQYSNPKO-MRXNPFEDSA-N	296.455	2.685	0	50	CFAA	
CCc1cnccc1C(=O)N[C@H]1C[C@@H](OC)C1(CC)CC	182574831	RMNJNQHPRBXHKE-LSDHHAIUSA-N	290.407	2.968	0	50	CFAA	
CCCn1ncnc1[C@@H](C)NC(=O)c1ccc2c(c1)CCC2	534671134	VWNAULFHGXKRLB-GFCCVEGCSA-N	298.390	2.668	0	50	CFAA	
CC[C@H]1CCCC[C@H]1OCC(=O)Nc1nocc1C	184745816	UDJAPGJHBOWFRD-NWDGAFQWSA-N	266.341	2.907	0	50	CFAA	
CCOCCN[C@H](C)c1cccc(Br)n1	585134641	DGSJMRPNYNFHSZ-SECBINFHSA-N	273.174	2.531	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1	1335323231	CZOTUEBOEGXOQE-QMMMGPOBSA-N	259.227	2.948	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)COCc1ccccc1	13305040	NQORPPOOEJKAEV-BFYDXBDKSA-N	277.408	2.827	0	50	CFAA	
COCc1noc([C@H](C)N2Cc3ccccc3C3(CC3)C2)n1	186234410	KYLBLWKOUBSSEU-LBPRGKRZSA-N	299.374	2.824	0	50	CFAA	
COc1ccc(NC(=O)c2ccc(Cl)cn2)cc1O	195204745	YOZUTNFBEDTCAY-UHFFFAOYSA-N	278.695	2.702	0	50	CFAA	
CCCn1c(C)nnc1SCc1cccc(N)c1	571146525	GUTQBQLJMZOPIU-UHFFFAOYSA-N	262.382	2.871	0	50	CFAA	
c1cncc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)c1	670325214	BWCJUKWRSBFKHO-HIFRSBDPSA-N	262.316	2.993	0	50	CFAA	
O=C1[C@H]2CSC[C@H]1CC(c1nc(C3CCC3)no1)C2	1616037635	OHUFZSHBFAXDNP-GHMZBOCLSA-N	278.377	2.763	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)C(=O)c1cccc(Cl)c1C	219542876	NCJIBCLEKCWJKM-NSHDSACASA-N	269.728	2.584	0	50	CFAA	
Cc1csc(C2(NCc3ncc[nH]3)CCCC2)n1	112711189	AZHBJCNIUPMASF-UHFFFAOYSA-N	262.382	2.734	0	50	CFAA	
O=C(O)[C@H]1CCCN1CCc1c(F)cccc1Cl	238099791	YXQQOMBVUALWGM-GFCCVEGCSA-N	271.719	2.571	0	50	CFAA	
O=C(Cc1c(Cl)cccc1Cl)NC[C@H]1CCCO1	7609122	KVYYUWWIYUPTNA-SECBINFHSA-N	288.174	2.831	0	50	CFAA	
CC(=O)c1ccc(NC(=S)NCc2ccco2)cc1	13519270	XXCQIBQBKMXHAP-UHFFFAOYSA-N	274.345	2.969	0	50	CFAA	
O=C(NCc1ccncc1)c1cc2c(s1)CCCC2	16602707	CKROUXZLEURJMP-UHFFFAOYSA-N	272.373	2.952	0	50	CFAA	
CC(C)(C)CC(=O)N1CCN(CCc2ccccc2)CC1	16604512	GAHKLGQGPHALCJ-UHFFFAOYSA-N	288.435	2.810	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCCC[C@@H]2C(=O)O)s1	128608239	OMBJWHUTRBPIGC-CYBMUJFWSA-N	295.404	2.845	0	50	CFAA	
CC[C@@H](NCc1nncn1-c1ccccc1)C1CCC1	449078910	WTNOUPNKWPDDML-OAHLLOKOSA-N	270.380	2.936	0	50	CFAA	
CC(=O)NCc1ccc(-c2nc(-c3ccco3)no2)cc1	340659931	FNJVXXDNMFIQKV-UHFFFAOYSA-N	283.287	2.633	0	50	CFAA	
Oc1cccc(Br)c1I	26896112	WJJYPSTVJBRTGK-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	in-vitro
CC(C)Oc1ccc(Cl)cc1C(=O)N1CCC[C@H](N)C1	157743285	UOWXMYFOEYYYGP-LBPRGKRZSA-N	296.798	2.691	0	50	CFAA	
Cn1ccc(NC(=O)Nc2ccc(-c3ccccc3)nn2)n1	162385207	DXTIOFJHKVOVSZ-UHFFFAOYSA-N	294.318	2.521	0	50	CFAA	
Cc1nn(C)c(C)c1C(=O)N1CC[C@H](Cc2ccccc2)C1	265902804	DCVJBSVDKNTFAA-MRXNPFEDSA-N	297.402	2.742	0	50	CFAA	
CC(C)(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)co1	901708628	XKZMYCFTWXBZAN-UHFFFAOYSA-N	288.303	2.923	0	50	CFAA	
CC1CCC(OCC(=O)Nc2cccc(C(=O)O)c2)CC1	909085025	XYOTUPXXUHYMHP-UHFFFAOYSA-N	291.347	2.919	0	50	CFAA	
CCn1cnc(CN2CCC[C@H]2c2cccnc2)c1	1875292454	ITUXZISKVOTNKA-HNNXBMFYSA-N	256.353	2.635	0	50	CFAA	
C[C@@H]1OCC[C@@H]1CN1CCc2cc(O)ccc2[C@@H]1C	1875341917	OGHTXYRSGDFSBS-SGMGOOAPSA-N	261.365	2.736	0	50	CFAA	
CC(C)c1ccccc1-c1nc(CN2CCCC2=O)no1	1875304834	WOLWOMHZKVJBJL-UHFFFAOYSA-N	285.347	2.982	0	50	CFAA	
c1ccc2oc(CN3CCO[C@@H]4CCCC[C@H]43)nc2c1	249714896	HLNYBZMGBCESAK-UKRRQHHQSA-N	272.348	2.971	0	50	CFAA	
COCc1nc(O)c2snc(-c3ccc(F)cc3)c2n1	1776003178	DZEMPVKUNKWHDM-UHFFFAOYSA-N	291.307	2.744	0	50	CFAA	
CC(C)c1ccc(N2CCC[C@H](CCC(=O)O)C2)nn1	1776373943	MMJKGUICBFCVCN-GFCCVEGCSA-N	277.368	2.681	0	50	CFAA	
O=c1c2c(F)ccc(O)c2cnn1C1CCCCC1	899348880	NYUOLLNYOVXNHE-UHFFFAOYSA-N	262.284	2.746	0	50	CFAA	
CSCc1ccc(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)cc1	156268915	LGLYACDMAQWFLE-IUODEOHRSA-N	292.448	2.749	0	50	CFAA	
Cc1ccc(CN[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)cn1	279795246	VQEJXAOQSRRAET-BZUAXINKSA-N	272.392	2.827	0	50	CFAA	
CN(CCC1CC1)[C@H]1CCN(c2ccccc2)C1=O	173372322	QXOHQRLOJMOBSK-HNNXBMFYSA-N	258.365	2.524	0	50	CFAA	
COc1ccc2c(c1)CCN(C[C@@H]1CCCCO1)C2	661737953	MVLHNOYBJUPEHB-INIZCTEOSA-N	261.365	2.622	0	50	CFAA	
c1ccc2c(CN[C@@H]3CCN(C4CC4)C3)cncc2c1	135378229	OOCMZNOFEOBOTD-OAHLLOKOSA-N	267.376	2.561	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1	43883	KBTVSWYPEPWISA-LBPRGKRZSA-N	253.367	2.558	0	50	CFAA	
O=C(O)[C@H]1CS[C@@H](c2c(Cl)cccc2Cl)N1	174288	NSMGNWGVBQYUAB-APPZFPTMSA-N	278.160	2.782	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NC(C)(C)C	184358	JGBSKZRLIXPRFG-UHFFFAOYSA-N	297.708	2.778	0	50	CFAA	
Cc1cc(NC(=O)COc2ccc(Cl)c(C)c2)no1	386255	OKUGHONYSONLND-UHFFFAOYSA-N	280.711	2.962	0	50	CFAA	
Brc1cc2c(cc1Br)OCO2	391270	WPYAICCSYGUFTK-UHFFFAOYSA-N	279.915	2.940	0	50	CFAA	
CC(=O)N1CC[n+]2cc(-c3ccc(C)cc3C)sc21	392220	DOJAICXHCNDHID-UHFFFAOYSA-N	273.381	2.686	0	50	CFAA	
COc1ccc(-c2cc(C(=O)Nc3cccnc3)no2)cc1	423660	NYOROXPCPVHWSF-UHFFFAOYSA-N	295.298	2.998	0	50	CFAA	
c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)nc1	467829	CMCFKXITKZPDJI-UHFFFAOYSA-N	267.244	2.527	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1F	528417	RCPBSIFWAVKRGG-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
CCCCSc1nc2ccccc2n1CCO	2056538	AZZNTMBZVDERJL-UHFFFAOYSA-N	250.367	2.921	0	50	CFAA	
COCc1nocc1C(=O)N1CCC[C@@H]1C1CCCC1	342044998	NWWLMHGUZRBZFV-CQSZACIVSA-N	278.352	2.616	0	50	CFAA	
Cc1ncc2c(n1)[C@]1(CCCN(c3ccc(F)cn3)C1)CC2	2356153955	BRXMAGYHGYXLJD-QGZVFWFLSA-N	298.365	2.804	0	50	CFAA	
Cc1nc(-c2ccc3cnn(C)c3c2)nc(C)c1C	2356166023	TZTIXAQHJNICRD-UHFFFAOYSA-N	252.321	2.956	0	50	CFAA	
O=S(=O)(NCCSc1ccccc1)c1cccs1	4599023	BHWNJBAHVNQOAB-UHFFFAOYSA-N	299.442	2.819	0	50	CFAA	
O=C(Nc1cccc2ccccc12)[C@H]1CCCCN1	4714016	ZQCHGLIQYCHSGJ-OAHLLOKOSA-N	254.333	2.920	0	50	CFAA	
Cc1cc(C)cc(OC[C@@H](O)CN2CCC(C)CC2)c1	4951527	CGQOSPGAKCSQOM-INIZCTEOSA-N	277.408	2.775	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccccc2Cl)CC1	6741144	PZXSUOISQKRAJV-UHFFFAOYSA-N	281.787	2.900	0	50	CFAA	
CCCc1nnc2sc(-c3ccccc3OC)nn12	6744257	VVOJLYIZORSZMU-UHFFFAOYSA-N	274.349	2.814	0	50	CFAA	
CCNC(=O)CCCc1nc(-c2ccc(C)cc2)no1	6811708	IEJOSJLEEOCQOE-UHFFFAOYSA-N	273.336	2.504	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	9234789	OQZUQIGVQGMEBG-MNOVXSKESA-N	294.782	2.608	0	50	CFAA	
CCCCN(Cc1ccco1)Cc1ncnn1CC	55225978	YAMAWKYPSHUPKD-UHFFFAOYSA-N	262.357	2.693	0	50	CFAA	
Cc1ccoc1CNC(=O)c1cncc(OC(C)C)c1	343579258	VEGJOJIEUFBNAS-UHFFFAOYSA-N	274.320	2.700	0	50	CFAA	
C[C@H](O)Cn1ccc(-c2cccc(-c3ccccn3)c2)n1	23542457	GAIYWUMTRFTEEP-ZDUSSCGKSA-N	279.343	2.993	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)Cc2ccccn2)s1	67947116	YZALARLADAEGMW-UHFFFAOYSA-N	289.404	2.658	0	50	CFAA	
COc1cc(C)ccc1NC(=O)Cc1cccc(C(=O)O)c1	347360569	HODWWVMBHBUJDN-UHFFFAOYSA-N	299.326	2.883	0	50	CFAA	
CCc1ccc(-c2nccn2C[C@H]2CCCCN2C)nc1	67881383	KOWJZYLKMWSTSQ-OAHLLOKOSA-N	284.407	2.992	0	50	CFAA	
O=C(O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O	169390	JVAIYFASDWZOSF-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1)c1cc(O)ccc1O	257795	GRJCSCJLZPJXES-UHFFFAOYSA-N	284.720	2.584	0	50	CFAA	
COC(=O)c1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1	1432993	GXAWQBFJQQHDAX-UHFFFAOYSA-N	287.319	2.503	0	50	CFAA	
C[C@]1(C(=O)N[C@H]2CCCOc3ccccc32)C[C@H]1F	424641224	OLLAMTBTOCEJID-LNSITVRQSA-N	263.312	2.765	0	50	CFAA	
Cc1ccccc1-n1cc(CN(C)C[C@H]2CCCN2C)cn1	215081897	YRLCAOABOCOUMW-QGZVFWFLSA-N	298.434	2.707	0	50	CFAA	
CSc1nc(C(=O)NC2Cc3ccccc3C2)cs1	215831801	CHLMWCBIFOMGOW-UHFFFAOYSA-N	290.413	2.762	0	50	CFAA	
CCc1ccc(CN2CCN(C[C@@H]3CCCO3)CC2)s1	156815266	FSACVWVKNMGHGJ-AWEZNQCLSA-N	294.464	2.607	0	50	CFAA	
Cc1ccccc1CC(=O)N1CC2(CCNCC2)C[C@@H]1C	335276495	MUKHJDGGDUKOGL-HNNXBMFYSA-N	286.419	2.528	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1	46085300	NXXUOTRKPCNZTQ-UHFFFAOYSA-N	292.383	2.797	0	50	CFAA	
CC[C@H]1COCCN1C(=O)Nc1cccnc1OC(C)C	175203003	MSQPAWNWPUQPIS-LBPRGKRZSA-N	293.367	2.512	0	50	CFAA	
CCC1(CC)CN(C(=O)c2cnnc(O)c2)c2ccccc21	612857105	OBRYOZOOAUGCQS-UHFFFAOYSA-N	297.358	2.900	0	50	CFAA	
COc1ccc(Cc2cnc([C@@H]3CCCNC3)o2)cc1	96032168	NEXPTPZDRNEWQV-CYBMUJFWSA-N	272.348	2.741	0	50	CFAA	
C[C@@H]1CN(CC2CCCC2)CC[C@@]1(O)C1CCOCC1	91859825	IVNOQHUFTQFYHJ-PBHICJAKSA-N	281.440	2.676	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N(C)[C@@H]3CCN(C)C3)c(C)c2c1	92099622	JRLUQRPWACECHI-CQSZACIVSA-N	299.418	2.869	0	50	CFAA	
c1cc2c(s1)C1(CCN(C[C@@H]3CCOC3)CC1)OCC2	334367634	KTRDYULVOYLEJV-ZDUSSCGKSA-N	293.432	2.648	0	50	CFAA	
Cc1cc(N2CC[C@](O)(C(F)F)C2)c2cccc(F)c2n1	334798407	VYZTUEGKYMPYKW-OAHLLOKOSA-N	296.292	2.889	0	50	CFAA	
C[C@H]1COC[C@@H](C)N1C(=O)[C@H]1C[C@H]1c1ccc(F)cc1	247958741	NGHUUDGBLRUSLI-JLUCKKNBSA-N	277.339	2.565	0	50	CFAA	
CC(C)Nc1cnn(-c2ccccc2)c(=O)c1Cl	261490675	VXOUSWANWJYAJB-UHFFFAOYSA-N	263.728	2.706	0	50	CFAA	
COCC1(CNC(=O)/C=C/c2ccccc2)CCC1	282587042	HOIZSINRSZBHCJ-CMDGGOBGSA-N	259.349	2.633	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2nccn2[C@H]2C=CCC2)cc1	1940198045	JKWPMQSJUJYROL-ZDUSSCGKSA-N	288.372	2.845	0	50	CFAA	
c1cncc(CNCc2ccc(OC[C@@H]3CCOC3)cc2)c1	299770642	XQBSDYBNEHIIPF-QGZVFWFLSA-N	298.386	2.787	0	50	CFAA	
CSCCC(=O)N[C@H](c1cccc(C)n1)C1CC1	584889913	BBYGSWVFVJEHSS-AWEZNQCLSA-N	264.394	2.710	0	50	CFAA	
Cc1ccccc1-c1cccc(CN2CC(=O)N[C@@H](C)C2)c1	670464137	QERCVPFCOVPXJA-HNNXBMFYSA-N	294.398	2.982	0	50	CFAA	
CCCCc1ncc(CN(C)C[C@@H]2CCN(CC)C2)[nH]1	670438674	FWNTZYPFXJHVTH-AWEZNQCLSA-N	278.444	2.526	0	50	CFAA	
COc1ccc(OC)c(-c2ccc(C(N)=O)s2)c1	952988383	LNOOXXGOGBGGKS-UHFFFAOYSA-N	263.318	2.531	0	50	CFAA	
CCO[C@@H]1C[C@H](Nc2nc3ccccc3o2)[C@]12CCCO2	273488797	LXCCOBAJJFPTJH-SQWLQELKSA-N	288.347	2.966	0	50	CFAA	
CS(=O)(=O)Cc1ccccc1NCC1C[C@@H]2C[C@H]2C1	585097961	DIYIJQHWVBLNGH-ZIAGYGMSSA-N	279.405	2.689	0	50	CFAA	
CCc1cnc(CNC(=O)Nc2c(C)nsc2C)o1	585119406	GPOIDRUESXQMLE-UHFFFAOYSA-N	280.353	2.632	0	50	CFAA	
O=C(c1cccc(O)c1)N1CC(c2nc3ccccc3[nH]2)C1	679637278	FUTBZSVFSDOISV-UHFFFAOYSA-N	293.326	2.508	0	50	CFAA	
Cc1cc2occ(C(=O)NS(=O)(=O)C(C)C)c2cc1C	187494416	NDVUKJNKERDODJ-UHFFFAOYSA-N	295.360	2.518	0	50	CFAA	
CC1CCN(C[C@H]2CCCN(CC[C@@H]3CCCO3)C2)CC1	188962020	OHTMGXMSENDZNW-ROUUACIJSA-N	294.483	2.999	0	50	CFAA	
CCc1cccc(CNC[C@H]2CCC[C@H]2C(=O)O)c1	567356487	NEHBYLLESOVNTP-HUUCEWRRSA-N	261.365	2.840	0	50	CFAA	
C[C@H](c1noc([C@H](C)c2cnn(C)c2)n1)C1(C)CC1	1616035085	QOHNMBJIYLQUMJ-NXEZZACHSA-N	260.341	2.859	0	50	CFAA	
CCN(C)C1(CNc2nccnc2N(C)C)CCCCC1	1506421213	NFMKWGKIRRVKNC-UHFFFAOYSA-N	291.443	2.609	0	50	CFAA	
CCc1nccn1CCCNc1ccc(C(C)=O)cn1	1506413926	ANOIPPKZOZRHLK-UHFFFAOYSA-N	272.352	2.545	0	50	CFAA	
O=C(c1ccc(Br)cc1)N1CCCC1	335585	HVTDUODOHGNXMJ-UHFFFAOYSA-N	254.127	2.685	0	50	CFAA	in-vitro
C[C@]1(C(=O)O)CC(c2cc(Cl)cc(Cl)c2)=NO1	147746478	FUMDEZTXUVSZKQ-LLVKDONJSA-N	274.103	2.961	0	50	CFAA	
Cc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1	5012615	FODBYTVGHHDZRN-UHFFFAOYSA-N	288.372	2.670	0	50	CFAA	
O=C(c1ccsc1)N1CCO[C@H](Cc2ccccc2)C1	12192486	AAOFQKHQCBMHJP-OAHLLOKOSA-N	287.384	2.832	0	50	CFAA	
CCCOc1cccc(C(=O)Nc2nnc(C)s2)c1	13746581	NZSMVTBUFNLNBU-UHFFFAOYSA-N	277.349	2.888	0	50	CFAA	
O[C@@H]1/C(=C/c2cc3ccccc3o2)N2CCC1CC2	15017090	OEZRTOHMPGWJNS-DNXIFWLFSA-N	255.317	2.860	0	50	CFAA	
CCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl	19228093	NXGNYAVXQNLQRL-UHFFFAOYSA-N	269.515	2.801	0	50	CFAA	
O[C@]1(c2ccc(F)cc2)CCN(Cc2ccccc2)C1	19799196	FVLVBRMZBPQASS-QGZVFWFLSA-N	271.335	2.919	0	50	CFAA	
O=[S@@]1C[C@]23CC=CC[C@@]2(CCc2ccccc23)C1	169716555	JDWZYZIAPBZJRK-RYRKJORJSA-N	258.386	2.969	0	50	CFAA	
CC(C)c1ccc(/C=C/C(=O)NCCCN(C)C)cc1	2773619	CZBQQDLBXOCQFU-DHZHZOJOSA-N	274.408	2.891	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)CCC=Cc2ccccc2)C1	1857532787	VHDBGDMXBRYARG-QGZVFWFLSA-N	287.359	2.803	0	50	CFAA	
CC(C)[C@H]1[C@H](C(C)C)CN1c1ccc(S(C)(=O)=O)cn1	408519625	HWXBVMOXZVHYJI-ZFWWWQNUSA-N	296.436	2.602	0	50	CFAA	
O=c1c2ccccc2c(O)nn1-c1ccccc1Cl	4234591	AAPITPQLSDRLMU-UHFFFAOYSA-N	272.691	2.745	0	50	CFAA	
Cc1noc([C@H](NC[C@H]2CC=CCC2)C2CCOCC2)n1	328632472	RYBAXAYHYHHLCO-DZGCQCFKSA-N	291.395	2.792	0	50	CFAA	
Cc1nnc(C[S@@](=O)c2ccc3ccccc3c2)n1C	123351286	JFAOCLUUPDIHJU-FQEVSTJZSA-N	285.372	2.585	0	50	CFAA	
Cc1noc(C2CCN(C(=O)[C@@H]3CCC[C@H](C)C3)CC2)n1	334387060	OQNKFPQKPVTJMD-SMDDNHRTSA-N	291.395	2.910	0	50	CFAA	
CCOC(=O)[C@@H](CC)n1c(=O)sc2ccccc21	252483375	DZXNXPUXOTZMME-SECBINFHSA-N	265.334	2.577	0	50	CFAA	
N[C@H]1CC[C@@H](C(=O)NCCCc2ccccc2Cl)C1	157054660	HJSBWDDLFANDEI-OLZOCXBDSA-N	280.799	2.516	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@@H]2CCO[C@H]2C(C)C)cn1	162047055	PCMLPNOTEHPCHD-JSGCOSHPSA-N	277.368	2.573	0	50	CFAA	
CC(C)OCC(=O)N1CC[C@H](Cc2ccccc2)C1	265941601	VGJWHBSYWAYLLL-OAHLLOKOSA-N	261.365	2.503	0	50	CFAA	
CCc1ncc(NC(=O)N[C@H](c2ccccn2)C2CC2)cn1	930491014	KMSYSFBCGKJMTD-HNNXBMFYSA-N	297.362	2.707	0	50	CFAA	
CCNC(=O)N1CCC(c2nc3cccc(F)c3[nH]2)CC1	1875252444	BDKGAHWOLSMIMR-UHFFFAOYSA-N	290.342	2.611	0	50	CFAA	
C[C@]1(C(=O)O)CCCN(C(=O)OCc2ccccc2)C1	39351817	VTRVUNGMWPPWGP-HNNXBMFYSA-N	277.320	2.510	0	50	CFAA	in-vitro
O[C@@H](CN1CCCN(C2CC2)CC1)c1ccc(Cl)cc1	145715595	OUQCGNWQPNRZLX-INIZCTEOSA-N	294.826	2.544	0	50	CFAA	
CCCCCN(C[C@H]1CC2(CC2)C(=O)O1)C(C)C	252479129	AZRFWSAFTPMSOV-CYBMUJFWSA-N	253.386	2.983	0	50	CFAA	
Cc1nn(C)c(C)c1[C@@H](C)NCc1cccc(O)c1	253422961	MDWVGBYEYFUCGO-SNVBAGLBSA-N	259.353	2.593	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2Cc2ccccc2F)n[nH]1	335973656	OGEBMDHRLXPTST-AWEZNQCLSA-N	274.343	2.979	0	50	CFAA	
O[C@]1(c2ccccc2)CCN(CCOCc2ccccc2)C1	670467781	XHJYATIVWVFIMI-LJQANCHMSA-N	297.398	2.797	0	50	CFAA	
COC(=O)c1cccc(-c2nc(C)c(C)c(C)n2)c1	2100480221	AVZSCBIZHKDJJI-UHFFFAOYSA-N	256.305	2.855	0	50	CFAA	
Cc1nn(-c2ccccn2)c2c1[C@@H](N)CC(C)(C)C2	2080385711	YWCZEIQEKYAVRD-NSHDSACASA-N	256.353	2.548	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)C[C@@H](O)C3CC3)cc2)c1C	2325773548	UTHFFTKZZHJWES-MRXNPFEDSA-N	299.374	2.589	0	50	CFAA	
Cc1ccc(NC(=O)N=c2cc(C(F)F)n(C)[nH]2)cc1	2325818281	HOFVVWDNBWQCQE-UHFFFAOYSA-N	280.278	2.732	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCc2ccccc21	43830	HZTXZXRKICEPTA-UONOGXRCSA-N	287.359	2.857	0	50	CFAA	
CCOC(=O)CSc1nc(C)c2cc(OC)ccc2n1	69417	MWZVSSXJWNMMDD-UHFFFAOYSA-N	292.360	2.602	0	50	CFAA	
Cn1c(C[C@@H](O)C(Cl)(Cl)Cl)nc2ccccc21	114768	CPMYYVNIXGXCGK-SECBINFHSA-N	293.581	2.847	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccc(NC(C)=O)cc2)cc1	292528	DCUGOCZGYCKQBR-UHFFFAOYSA-N	298.342	2.835	0	50	CFAA	
O=C(CN1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1	304063	LIBYIFXWXYKRKC-UHFFFAOYSA-N	293.322	2.685	0	50	CFAA	
COc1cccc(NC(=O)CSc2nccc(C)n2)c1	419474	GUVHNELIBSZZOO-UHFFFAOYSA-N	289.360	2.524	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccc(C)cc1)NC(=O)C2	440677	GKDGDWUNKILCGB-GOSISDBHSA-N	297.354	2.774	0	50	CFAA	
COc1ccc([C@@H]2OC(=O)C(C)(C)C(=O)[C@H]2C)cc1OC	455759	GDQCLACIKOHDKV-TVQRCGJNSA-N	292.331	2.533	0	50	CFAA	biogenic
C[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	858677	KKSIMQNHJFNGEW-GFCCVEGCSA-N	265.312	2.914	0	50	CFAA	
CCNC(=O)Cc1ccc(-c2ccc(CCN)cc2)cc1	2356151112	SARVJROGZPVDRG-UHFFFAOYSA-N	282.387	2.533	0	50	CFAA	
CCOCCCNC(=O)c1cc(Cl)ccc1OC	2805307	VPTRMDPFTXWAQZ-UHFFFAOYSA-N	271.744	2.505	0	50	CFAA	
COCCCNC(=O)c1c(Cl)cccc1Cl	2931056	XDFBOQKJSAUZEH-UHFFFAOYSA-N	262.136	2.760	0	50	CFAA	
O=C(CCc1cccc(F)c1)N[C@H]1CC[C@@H](C(=O)O)CC1	2356160005	YVZXJOVTXMPERI-XBXGTLAGSA-N	293.338	2.518	0	50	CFAA	
COc1ccc(OC)c(NC(=O)Nc2cc(C)on2)c1	6700327	FGCBRNQIUMFDFL-UHFFFAOYSA-N	277.280	2.644	0	50	CFAA	
COc1ccccc1CNC(=O)Cc1cccc(C)c1	6729805	XCHUCBKEYWKNBT-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	
C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1	100744402	IEJVYXHPPDDFNG-KWCYVHTRSA-N	257.333	2.608	0	50	CFAA	
CCOc1cccc(CN(Cc2ncc[nH]2)C2CC2)c1	55393588	IJYUGXLVESJIHH-UHFFFAOYSA-N	271.364	2.973	0	50	CFAA	
Fc1ccc(Nc2nc3ccccc3n3nnnc23)c(F)c1	9880026	PPILPYRLJRGAFU-UHFFFAOYSA-N	298.256	2.694	0	50	CFAA	
CCOC(=O)c1sc(N)nc1-c1ccc(OC)cc1	21985683	YHJVTNQLQOBMRK-UHFFFAOYSA-N	278.333	2.578	0	50	CFAA	
COCc1nsc(N2CCC[C@H](CC(F)(F)F)C2)n1	420638175	WRKOEKSRLRHNID-MRVPVSSYSA-N	295.330	2.853	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccoc1C	248036231	QXWQBHLVBLLNHI-LSDHHAIUSA-N	276.380	2.677	0	50	CFAA	
CC(C)C(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1	65364679	KGVVIPGVDBQVPS-QMMMGPOBSA-N	286.734	2.578	0	50	CFAA	
CCO[C@H](C(=O)Nc1ccncc1F)c1ccccc1	122832743	BFJMOWCODHENRM-AWEZNQCLSA-N	274.295	2.937	0	50	CFAA	
CCc1c(C(=O)N[C@H](C)c2ncnn2CC)csc1C	67692051	ZOSMXKAZOPZWAI-SECBINFHSA-N	292.408	2.721	0	50	CFAA	
Clc1cncnc1NCCc1ccc2c(c1)CCO2	252537706	MBIUYJVFLOSRMY-UHFFFAOYSA-N	275.739	2.720	0	50	CFAA	
c1ccc([C@H]2CN(c3ccnc(C4CC4)n3)CCO2)cc1	171813613	KZSRTHMCOQUYJT-OAHLLOKOSA-N	281.359	2.932	0	50	CFAA	
CCOC(=O)c1cc(Br)cc(F)c1F	38537793	WGGFCFSFNZQGLL-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	in-vitro
CN(Cc1cccc(CN)c1)C(=O)OC(C)(C)C	37034733	NSWMUHXPUGRFPE-UHFFFAOYSA-N	250.342	2.512	0	50	CFAA	
COc1ccccc1C[C@@H]1CCCN1C(=O)c1cc(C)n[nH]1	123614394	ZRYGIRCGSXECPT-AWEZNQCLSA-N	299.374	2.574	0	50	CFAA	
CSCCCN(C)Cc1nc2ccc(F)cc2[nH]1	215656767	NMNAPENYNKRZCZ-UHFFFAOYSA-N	267.373	2.887	0	50	CFAA	
COc1ccccc1C[C@H]1CCCN(c2nnc(C)o2)C1	376207319	BQRQVJVDDLMKDF-CYBMUJFWSA-N	287.363	2.846	0	50	CFAA	
CCc1cc(NCC[C@H]2CCCCO2)n2nccc2n1	72474846	CQPZTRASIVQGDL-CYBMUJFWSA-N	274.368	2.663	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccccc2C)cc1	31554012	DOULTIFVPHKRKB-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
N[C@H](CNC(=O)c1ccccc1Nc1ccccc1)C1CC1	261932186	LHQVUDKMAGWNSQ-MRXNPFEDSA-N	295.386	2.897	0	50	CFAA	
Cc1cc[nH]c1C(=O)N1CC[C@]2(C1)OCc1ccccc12	335699133	DVEWARRRGMYDDR-QGZVFWFLSA-N	282.343	2.595	0	50	CFAA	
CCO[C@H]1C[C@H](NCCc2nccnc2C)C12CCCC2	340497370	ONTWNEQXCBQEMY-HOTGVXAUSA-N	289.423	2.655	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	136310626	RDUCBNUQXRGHTD-TXFQPVFDSA-N	291.322	2.820	0	50	CFAA	
COc1ccc2c(Br)ccc(C=O)c2n1	85221897	IGLZFFUNRZEBSG-UHFFFAOYSA-N	266.094	2.818	0	50	CFAA	
O=C1CC2(CCCC2)CC(=O)N1CCCc1cccnc1	95529367	ZJOSDQOEYHFFSX-UHFFFAOYSA-N	286.375	2.724	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1nc(N(C)C)ns1	426470620	LLSATXUXRDHEOQ-UHFFFAOYSA-N	279.365	2.597	0	50	CFAA	
Fc1ccc(/C=C/CN2CCC[C@H](n3cncn3)C2)cc1	179468489	DJMLQVGAYZIVRL-VQRJYJFOSA-N	286.354	2.768	0	50	CFAA	
CCS[C@@H](C)c1nc(-c2ccc(C)nn2)no1	95513226	XCLKUQRYRNNHRS-QMMMGPOBSA-N	250.327	2.649	0	50	CFAA	
Cc1nccc(C2CCN(Cc3cccc(O)c3)CC2)n1	97716922	CWYFWHSAWAHJGQ-UHFFFAOYSA-N	283.375	2.870	0	50	CFAA	
c1ccc(Cn2cccn2)c(CN[C@@H]2CCSC2)c1	236613147	UCVMZZPSKLIXRH-OAHLLOKOSA-N	273.405	2.527	0	50	CFAA	
COCCn1cncc1CN1CC[C@@H]1c1cccs1	244723560	MDSUELWNLRMVOZ-CYBMUJFWSA-N	277.393	2.538	0	50	CFAA	
O=C(Nc1cc2cc[nH]c2cn1)c1cnc2n1CCCCC2	622128061	PAJDZEPLNOZGRK-UHFFFAOYSA-N	295.346	2.738	0	50	CFAA	
c1ccc(N2CC[C@@H](CNc3ncnc4[nH]ccc34)C2)cc1	299698876	WXVSIMXOCXFZAM-ZDUSSCGKSA-N	293.374	2.896	0	50	CFAA	
Cn1ccc(C(=O)N2CC(C)(C)[C@H]2c2ccccc2)cc1=O	619055539	FYFDSARBDJFWDK-MRXNPFEDSA-N	296.370	2.609	0	50	CFAA	
COCC1(CNC(=O)CCC(F)(F)F)CCCC1	456863841	YYRURRQVYAOWCV-UHFFFAOYSA-N	267.291	2.652	0	50	CFAA	
CCn1c(=NCc2cnc(C3CC3)o2)[nH]c2ccccc21	639430616	YNLDAGNOTSXNJD-UHFFFAOYSA-N	282.347	2.956	0	50	CFAA	
CC(C)C1=NO[C@H](C(=O)NCCC2=CCCCC2)C1	827791883	BHNGLUQVBSVFQV-AWEZNQCLSA-N	264.369	2.794	0	50	CFAA	
CC(C)n1c(O)nc(N[C@@H](C)c2ccccc2)cc1=O	675038118	RLCLASQCAPXVLM-NSHDSACASA-N	273.336	2.703	0	50	CFAA	
Fc1ccccc1OC[C@H]1CCCN(Cc2cc[nH]n2)C1	670456184	UVGSTTHOHYKQGB-ZDUSSCGKSA-N	289.354	2.840	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1	97759039	ULVDOSKQPRWHKA-DGCLKSJQSA-N	277.320	2.508	0	50	CFAA	in-vitro
CC[C@@H]1OCCC[C@H]1C(=O)NCc1ccccc1COC	277293128	UYXMAPCPBNBYEI-CVEARBPZSA-N	291.391	2.654	0	50	CFAA	
CC(C)SCCN(C)[C@H](c1ccccc1)c1nc[nH]n1	408524692	XREOBASWLKFGDV-CQSZACIVSA-N	290.436	2.968	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)c1cccc([C@H]2CCOC2)c1	270467701	FNXAZZLSZGJQJN-AWEZNQCLSA-N	285.347	2.783	0	50	CFAA	
CCC(CC)n1nc(C(=O)N(C)Cc2ccon2)cc1C	271920397	BWFCEXDJIGLXMJ-UHFFFAOYSA-N	290.367	2.813	0	50	CFAA	
C[C@]1(CCCO)CCCN1C(=O)Nc1ccsc1	272978875	LRIODKJPXQXZMI-CYBMUJFWSA-N	268.382	2.907	0	50	CFAA	
CC[C@@H](CC1CCCC1)C(=O)NC[C@H](C)c1nncn1C	194257999	LSKMZJRLNMUIDU-JSGCOSHPSA-N	292.427	2.641	0	50	CFAA	
c1ccc(OCCN2CCO[C@@H](c3nccs3)C2)cc1	195521246	WFALSLKNDYKXJO-CQSZACIVSA-N	290.388	2.595	0	50	CFAA	
CCOc1cccc(CC(=O)N[C@@H]2CCCC(F)(F)C2)n1	797942385	DIRPNQMARPZBPK-GFCCVEGCSA-N	298.333	2.717	0	50	CFAA	
Cc1ccc2oc(N[C@H]3CCC[C@H]3C(=O)O)nc2c1	1614668251	CUCWNKOTKXOYMC-ZJUUUORDSA-N	260.293	2.801	0	50	CFAA	
O=C(CSc1nc2ccccc2o1)NC1CCCC1	211646	KHYOMIDWOSJNQS-UHFFFAOYSA-N	276.361	2.979	0	50	CFAA	
CC(C)N1C[C@@H](CN2C[C@H]3CC=CC[C@H]3C2)CCC1=O	1775982349	UAMUESYUVVRDQB-OAGGEKHMSA-N	276.424	2.531	0	50	CFAA	
Cc1ccc(-c2cc(NC(=O)c3cnco3)on2)cc1	1775975537	CCMRDYRIDSQPKT-UHFFFAOYSA-N	269.260	2.890	0	50	CFAA	
CC(C)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=S)n1C	5901792	CCLYZXMCWVAZRF-NSHDSACASA-N	290.392	2.605	0	50	CFAA	
Cc1c([C@H](C)NC(=O)/C=C/C(C)C)cnn1-c1ccccn1	11933654	NHNUZLWFQQJIMX-XEHSLEBBSA-N	298.390	2.965	0	50	CFAA	
Cc1cc(=O)n(CC(=O)NC2CCCCC2)c2ccccc12	12000215	HNGVECIGMZYOKR-UHFFFAOYSA-N	298.386	2.759	0	50	CFAA	
Cc1ccccc1NC(=O)CCNC(=O)c1cccs1	12770515	CZMJLOQANKBDOM-UHFFFAOYSA-N	288.372	2.815	0	50	CFAA	
O=C(NCc1cccc(Br)c1)C1CCC1	13327540	YCKSYABHNJYYSJ-UHFFFAOYSA-N	268.154	2.865	0	50	CFAA	
Cn1c(CNC(=O)c2cccs2)nc2ccccc21	13608262	SXDDFCFCWKTWMC-UHFFFAOYSA-N	271.345	2.565	0	50	CFAA	
CC(C)c1ccc(CN2CCN(c3ncccn3)CC2)cc1	19536568	PSSSAAKBQTURDJ-UHFFFAOYSA-N	296.418	2.922	0	50	CFAA	
CC1(CCCC(=O)Nc2cccc(-n3ccnn3)c2)N=N1	1857532714	KYBCZMWJWDMQCL-UHFFFAOYSA-N	284.323	2.558	0	50	CFAA	
Cc1cnc(NC(=O)c2cncc(Br)c2)s1	2632008	GWESAPTWCOFBIO-UHFFFAOYSA-N	298.165	2.861	0	50	CFAA	
Fc1cccc2c1CN(c1ncnc3[nH]ccc13)CC2	348127563	VKDLNAZQCAHCBR-UHFFFAOYSA-N	268.295	2.660	0	50	CFAA	
COC(=O)[C@@H]1CC=CC[C@@H]1NCc1ccccc1C	1875292594	NILXRIWHDDYECR-CABCVRRESA-N	259.349	2.592	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CC(C3CC3)=NO1)CC2	1875293694	ZQUWSUFRCGYAEF-ZBFHGGJFSA-N	284.359	2.653	0	50	CFAA	
C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1cncc(F)c1	248729834	OGOYOIRALYDIKH-BSLXNSKLSA-N	276.355	2.829	0	50	CFAA	
O=C(Cc1ccco1)NC[C@]1(c2ccccc2)CCCO1	885955029	JALCYKBVKSKPBA-KRWDZBQOSA-N	285.343	2.644	0	50	CFAA	
O=C(O)CCNCc1cccc(COC2CCCC2)c1	1775997118	WDWMINYMNIKOKZ-UHFFFAOYSA-N	277.364	2.710	0	50	CFAA	
Cc1nc2ccccn2c1-c1nc(C(C)(C)C)n[nH]1	1776005908	PQXYJZRHFJHEOS-UHFFFAOYSA-N	255.325	2.725	0	50	CFAA	
CCC(CC)NC[C@@H](O)COc1ccc(C)cc1C	32537317	VFNKGIUJSMNACF-OAHLLOKOSA-N	265.397	2.821	0	50	CFAA	
Cc1nc([C@H]2CCCCN2Cc2ccccc2F)n[nH]1	335973657	OGEBMDHRLXPTST-CQSZACIVSA-N	274.343	2.979	0	50	CFAA	
O=C(O)[C@@]1(c2ccc(Br)cc2)CCCO1	143930297	JNOISBQDTDCMRP-NSHDSACASA-N	271.110	2.539	0	50	CFAA	
Cc1cc(C)c(C(=O)Nc2cc(CC3CC3)nn2C)o1	2325741766	LEJTUMMNEYSBCV-UHFFFAOYSA-N	273.336	2.835	0	50	CFAA	
CCc1nc(NC(=O)c2cc(C)c(C)cc2C)n[nH]1	2325789987	AMLGYQIFZPWWME-UHFFFAOYSA-N	258.325	2.545	0	50	CFAA	
CCOc1ccc(NC(=O)CSc2ncccn2)cc1	36537	FQEARTWAGYVMOP-UHFFFAOYSA-N	289.360	2.606	0	50	CFAA	
CCOC(=O)CSc1nc(N)c2c(C)c(C)sc2n1	88044	MTIJJOSOEBIMHV-UHFFFAOYSA-N	297.405	2.546	0	50	CFAA	
CC(C)(C)C(=O)CC(=O)Nc1cc(N)ccc1Cl	270829	YCUUYCDRYVMBGY-UHFFFAOYSA-N	268.744	2.866	0	50	CFAA	
O=C(OC[C@H]1COc2ccccc2O1)c1ccccc1	283848	APKKVZBRTBXMMA-CYBMUJFWSA-N	270.284	2.683	0	50	CFAA	
CCOC(=O)Nc1nc2cc(OC)c(OC)cc2s1	406560	MBQGIFQTKBBUMW-UHFFFAOYSA-N	282.321	2.882	0	50	CFAA	
CCOc1cc(Br)c(C=O)cc1OC	454191	WAOXYYVXSGMMFL-UHFFFAOYSA-N	259.099	2.669	0	50	CFAA	
CC(C)=CCC[C@H](C)CN1CCC(C(N)=O)CC1	757155	HOARYMSXLCHYIH-ZDUSSCGKSA-N	252.402	2.566	0	50	CFAA	
CC(=O)c1cccc(Nc2ccc(C(=O)N(C)C)cn2)c1	2356143668	RSBHSUNEXGHUFK-UHFFFAOYSA-N	283.331	2.730	0	50	CFAA	
CN(C)c1nc(C=O)c(Cl)n1-c1ccc(F)cc1	2657826	SUDOWNYFSZTDCZ-UHFFFAOYSA-N	267.691	2.543	0	50	CFAA	
Cc1ccc2nc(-c3ccncc3)cc(C(N)=O)c2c1	2867632	VEAZKHUKTQCRAY-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
CCOc1ccc(OCCOCCN2CCCCC2)cc1	3001986	WRFNBKLKAXGNBA-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
CC(C)CC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21	2356168756	MEZYQRZJEMLHLA-IPYPFGDCSA-N	260.381	2.532	0	50	CFAA	
O=C(O)C[C@H](Cc1ccc2ccccc2c1)C(=O)O	4655025	PYGFLAQSMTXFMU-ZDUSSCGKSA-N	258.273	2.558	0	50	CFAA	in-vitro
COC(=O)c1ccc(Cn2cc(C=O)c3ccccc32)o1	4757963	URZQPSFYWSLUKN-UHFFFAOYSA-N	283.283	2.882	0	50	CFAA	
Cc1scc(C(=O)N[C@H](C)[C@@H]2CCCO2)c1C	6730032	OUHIBRAHDCVAMD-SKDRFNHKSA-N	253.367	2.662	0	50	CFAA	
COCCOc1ccc(C(=O)NCCc2ccccc2)cc1	8723174	JURUOIUXPWPJMT-UHFFFAOYSA-N	299.370	2.684	0	50	CFAA	
CC(C)=C(F)C(=O)N1CCC[C@H]1c1c(C)n[nH]c1C	134223086	UFKZSCARFUQWSG-NSHDSACASA-N	265.332	2.953	0	50	CFAA	
CC(C)Cc1nc(CCn2cccc2)n(-c2ccccn2)n1	65430893	JDMBCKYKMPMMRD-UHFFFAOYSA-N	295.390	2.905	0	50	CFAA	
Cc1ccccc1SCC(=O)N[C@@H](C)c1ccncn1	20779847	AIWCHRDCFISKLK-LBPRGKRZSA-N	287.388	2.755	0	50	CFAA	
CCN(Cc1ccccc1)C(=O)CCN1CC=CCC1	65370214	ZJQXGGARVWZOKI-UHFFFAOYSA-N	272.392	2.687	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccsc2)CC1	3684166	ZWQXKMPLNWPBAF-UHFFFAOYSA-N	253.367	2.523	0	50	CFAA	
Cc1ccc(-c2cccc3c2O[C@H](CN)C3)nc1C	67982481	ZWSPZHHLMOCPPP-ZDUSSCGKSA-N	254.333	2.628	0	50	CFAA	
CCc1noc([C@@H](C)N2CCO[C@@H](c3ccccc3)C2)n1	229133222	ZDOQGNOEINLGOO-TZMCWYRMSA-N	287.363	2.767	0	50	CFAA	
COc1cccc(C2(C(=O)Nc3nc(C)ccc3O)CC2)c1	355488669	CUYGLEVBXINOKY-UHFFFAOYSA-N	298.342	2.775	0	50	CFAA	
CCc1nc(NCCCc2ccccc2)c2cnn(C)c2n1	72151018	IUCVHQVWJXFQLT-UHFFFAOYSA-N	295.390	2.970	0	50	CFAA	
C[C@]12C[C@H]1CCC[C@H]2NCc1ccc(Cn2cncn2)cc1	282283005	RTBIRENGDVWZPO-KURKYZTESA-N	296.418	2.995	0	50	CFAA	
O=C1CC[C@@]2(CCCO2)CCN1Cc1ccccc1	71661356	FZDQZURDIRXJRK-INIZCTEOSA-N	259.349	2.748	0	50	CFAA	
CCc1nnc(NCCc2ccc3c(c2)CCO3)nc1CC	240626741	HIZPLDKPSZGYLA-UHFFFAOYSA-N	298.390	2.586	0	50	CFAA	
COCCCNC(=O)[C@H](C)Sc1ccc(C)cc1	31866809	IWBRSSLWEQQPKD-LBPRGKRZSA-N	267.394	2.628	0	50	CFAA	
CC1(C(=O)N2CCC(c3cc[nH]n3)CC2)C[C@H]2C[C@@H]2C1	336495614	WHXRVPGCHMPJBF-CHWSQXEVSA-N	273.380	2.552	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)NCc1cnn(C)c1C	285762995	MOJDEPMIALSKNR-UHFFFAOYSA-N	275.352	2.683	0	50	CFAA	
Cc1ccc(F)cc1-c1nccc(N2CCC[C@@H](O)C2)n1	215925423	IJOWBKJYWMIBLI-CYBMUJFWSA-N	287.338	2.552	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1F	263148361	PDZXCNMTUWMJLC-OUJBWJOFSA-N	289.306	2.604	0	50	CFAA	
CO[C@H](CNC(=O)c1occc1C)c1ccc(F)cc1	174506077	DQPGZMUIDKTQQS-CYBMUJFWSA-N	277.295	2.845	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1CCOC1	49342343	MCERGXJEWZMRDL-SNVBAGLBSA-N	280.393	2.777	0	50	CFAA	
CN1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2N(C)C)C1	81009936	HIJGKCOOJRGDNU-LLVKDONJSA-N	295.814	2.686	0	50	CFAA	
CN(C)CCNC(=O)[C@]1(c2ccccc2)CC12CCCC2	426589029	LYXIZSGAUUOPLV-GOSISDBHSA-N	286.419	2.566	0	50	CFAA	
CCOC(=O)[C@H](Cc1cccc(Cl)c1)C(C)=O	41324737	AKCGBPLXOXNIRT-GFCCVEGCSA-N	254.713	2.651	0	50	CFAA	
COC(=O)c1ccccc1-c1cccc2[nH]nc(N)c12	95802937	HDTNMZCQECDFGQ-UHFFFAOYSA-N	267.288	2.599	0	50	CFAA	
CSCc1cc(C(=O)N2CC[C@@H](N)C[C@@H]2C)ccc1F	237380945	MJDIMJHHRRXYED-GXFFZTMASA-N	296.411	2.641	0	50	CFAA	
COc1cccc2c1OC[C@@H](CNC(=O)C1CCCC1)C2	95357211	MGVVZJQYCRCPKC-GFCCVEGCSA-N	289.375	2.553	0	50	CFAA	
CCc1cnc(N[C@@H](CCO)c2ccc(C)cc2)nc1	95371025	OIHIAMFRTXGGCM-HNNXBMFYSA-N	271.364	2.883	0	50	CFAA	
Cc1nc(C)n(-c2ccc(OC(F)(F)F)cc2)n1	92038683	YGCJXPOTHFHVGJ-UHFFFAOYSA-N	257.215	2.783	0	50	CFAA	
Cc1cc(C)c2c(N3CCC[C@@H](C)C3)ncnc2n1	95379595	CCXVTHMCNYOZPA-SNVBAGLBSA-N	256.353	2.878	0	50	CFAA	
COc1ccc(CN(C)CCC(C)(C)O)c2cccnc12	244795355	REVABLSUKYEXRC-UHFFFAOYSA-N	288.391	2.836	0	50	CFAA	
CNc1nc(CN(C)CCCn2nc(C)cc2C)cs1	244873366	WOXPGUQEJZWKJU-UHFFFAOYSA-N	293.440	2.520	0	50	CFAA	
CCC[C@@H](CN=c1ccc2cccc(OC)c2[nH]1)N(C)C	534676927	SFOFKKBTKZHZHJ-AWEZNQCLSA-N	287.407	2.808	0	50	CFAA	
Cc1ccc2c(c1)c(CNC(=O)[C@H]1CC=CCC1)nn2C	534641435	PIWIIDRHDFYVNN-ZDUSSCGKSA-N	283.375	2.854	0	50	CFAA	
CC[C@@H](NC(=O)c1csc(N)n1)c1nc(C)c(C)s1	299786718	PQGAGCHOFRNRAR-MRVPVSSYSA-N	296.421	2.680	0	50	CFAA	
CC[C@@H](O)Cn1ncnc1Cc1ccc(C(C)C)cc1	822619959	ULTABCJKPZSZIM-OAHLLOKOSA-N	273.380	2.763	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)N(C)CC2(C)COC2)cc1	584900146	SWQDCIMVQQGYKS-UHFFFAOYSA-N	290.407	2.680	0	50	CFAA	
CC[C@@H](NC(=O)c1cccc(O)n1)c1nc(C)c(C)s1	584901379	KVTRPRAUEAQQCP-SNVBAGLBSA-N	291.376	2.742	0	50	CFAA	
Cc1ccc2c(=O)n(CCC[C@H]3CCOC3)cnc2c1C	584898500	KFNYMUJWPKKCAE-AWEZNQCLSA-N	286.375	2.830	0	50	CFAA	
O=S(=O)(c1ccccc1)c1ncccc1C(F)(F)F	585681231	VBDRZTAMZLLZMZ-UHFFFAOYSA-N	287.262	2.933	0	50	CFAA	
CC1CCC([C@H](N)C2(O)CC(CF)(CF)C2)CC1	958527773	HXINBVUEPMXMAQ-MCIGGMRASA-N	261.356	2.590	0	50	CFAA	
Cc1nc([C@@H](C)NCc2ccc(Cl)s2)n[nH]1	392395792	ZANCEOREGVBDMW-ZCFIWIBFSA-N	256.762	2.679	0	50	CFAA	
O[C@@H]1CCN(c2ncnc3ccccc23)[C@H]2CCCC[C@H]21	631535656	VSIORNYMUARJII-VNQPRFMTSA-N	283.375	2.760	0	50	CFAA	
C=CC(=O)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1	791398939	LVJYXEGNBZQQLU-LBPRGKRZSA-N	285.265	2.791	0	50	CFAA	
COc1ccc(CN[C@@H]2CCCC[C@H]2OC)cc1OC	293331	FKLFVYLEEONXDY-ZIAGYGMSSA-N	279.380	2.751	0	50	CFAA	
COc1cc(Cl)ccc1I	28278395	ONMMXQOCWXUHJK-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	in-vitro
CC(C)Cc1ccc([C@@H](C)C(=O)OC[C@@H](C)O)cc1	792076123	VUCGZWWOXKSFFZ-CHWSQXEVSA-N	264.365	2.913	0	50	CFAA	
Cc1nc(CN(C)Cc2c[nH]nc2-c2ccccc2)cn1C	1857706074	IZGACDCTUUTOGP-UHFFFAOYSA-N	295.390	2.751	0	50	CFAA	
COC[C@H](NC(=O)c1cc2cc(F)ccc2o1)C1CC1	151485885	MWYOGUBNLJIFBN-LBPRGKRZSA-N	277.295	2.727	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)NC1CCCC1	12380579	MNXXHHLMWRVQKI-JTQLQIEISA-N	251.301	2.652	0	50	CFAA	
Clc1ncc2nc(Br)sc2n1	1857780835	TUXIEALZKDGHFT-UHFFFAOYSA-N	250.508	2.502	0	50	CFAA	
CC1(C)C(C(=O)Nc2ccc([C@H]3CCCN3)nn2)C1(C)C	886085209	GQQNXJVAGMWHPP-SNVBAGLBSA-N	288.395	2.522	0	50	CFAA	
Cc1ccc(CN2CCC[C@H]2c2ccc(N)nn2)cc1F	886072024	YJJGJAJHWMACSD-HNNXBMFYSA-N	286.354	2.843	0	50	CFAA	
O=C(CCSc1ccccc1)OCC1(O)CCC1	888093673	ODILSXQFOCECHU-UHFFFAOYSA-N	266.362	2.627	0	50	CFAA	
CCn1cc(CN[C@@H](C)Cc2ccc(C)cc2)cn1	67981729	AOULXUPYRUFCSM-AWEZNQCLSA-N	257.381	2.932	0	50	CFAA	
Cc1nccc(=N[C@H](C)COc2c(C)cccc2C)[nH]1	360975157	RNIGOQIGFRLSDH-CYBMUJFWSA-N	271.364	2.703	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1cnc(C)cc1C	397048234	ZZMWMRJZFDUUPW-ZDUSSCGKSA-N	250.386	2.992	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1	29645	FAWMCWSVEMOTEN-UHFFFAOYSA-N	299.326	2.663	0	50	CFAA	
Cc1c[nH]c2ncc(-c3cccc(CN4CC(O)C4)c3)cc12	2325787370	XBXHQAANYFJBFA-UHFFFAOYSA-N	293.370	2.715	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2C[C@@H]3C[C@@H]3C2)c2[nH]cnc2c1	2325800076	NFLOHUYMTYMNTR-JGPRNRPPSA-N	255.321	2.856	0	50	CFAA	
CC1(C)C(C(=O)Nc2cn3ccccc3n2)C1(C)C	2325868600	CNISLUKLUZWMCD-UHFFFAOYSA-N	257.337	2.955	0	50	CFAA	
O=C1CC[C@@H](c2ccc(-c3cnc4c(c3)CC[C@H]4O)cc2)N1	906210611	ZQLUYJQOFNVRCI-JKSUJKDBSA-N	294.354	2.679	0	50	CFAA	
Nc1ccccc1S[C@@H]1CC(=O)N(c2ccccc2)C1=O	96977	YJDMMFIJWMSZEC-CQSZACIVSA-N	298.367	2.693	0	50	CFAA	
COC(=O)c1cccc(NC(=S)N2CCCCC2)c1	134261	AXFJXTCXJYQAFH-UHFFFAOYSA-N	278.377	2.656	0	50	CFAA	
O[C@H](COc1ccc(Cl)cc1Cl)Cn1ccnc1	139869	RVWIEMBBXBWFII-JTQLQIEISA-N	287.146	2.630	0	50	CFAA	
CC(C)CNC(=O)C1CCN(Cc2ccc(F)cc2)CC1	236099	WJCDLIWIODIIKV-UHFFFAOYSA-N	292.398	2.810	0	50	CFAA	
Cc1cc(C(=O)Nc2ccccc2C(=O)O)oc1C	341706	MKGGMOKUWKLPEL-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
CC(C)c1nnc(NC(=O)Cc2ccc(F)cc2)s1	380359	HNWQSQJRCYSDDK-UHFFFAOYSA-N	279.340	2.982	0	50	CFAA	
Cc1cc(Br)ccc1NC(=O)[C@H]1CCCO1	468194	ADSMETMUSOKEIT-LLVKDONJSA-N	284.153	2.875	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C	1067369	HKSSGKHOXWEHSD-OLZOCXBDSA-N	297.420	2.861	0	50	CFAA	
Cc1cc(NC(=O)c2ccccn2)nn1Cc1ccccc1	4784944	IBPURJHJJKNEMO-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
Cn1c(-c2ccc(OC(F)F)cc2)n[nH]c1=S	6319625	JNIJEYMLXXKMFA-UHFFFAOYSA-N	257.265	2.746	0	50	CFAA	
CCC[C@H](Nc1ncccn1)[C@H](O)c1ccccc1	280572661	VOZZGAOYXPHWAY-UONOGXRCSA-N	257.337	2.791	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2cc(Cl)sc2Cl)C1	133490762	WRYMCNZDLAAAOU-ZETCQYMHSA-N	293.219	2.879	0	50	CFAA	
C[C@@H](NC(=O)COc1ccccc1O)[C@H]1C[C@H]2CC[C@H]1C2	100900076	ZVORTOJUBJNYTN-ZOBORPQBSA-N	289.375	2.712	0	50	CFAA	
COc1cccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c1	100082195	TVZFHNDKSXIWDI-QWHCGFSZSA-N	291.734	2.717	0	50	CFAA	
CCc1ccc(CN(CCOC)C(=O)c2ccc[nH]2)cc1	55133997	RDHKJUFVZBHIRF-UHFFFAOYSA-N	286.375	2.866	0	50	CFAA	
COC(=O)Cc1cccc(Cl)c1Br	22116332	RLMYEDFMDPQDTH-UHFFFAOYSA-N	263.518	2.818	0	50	CFAA	
CC(C)=CCC[C@H](C)CN1CCC[C@@H](C(N)=O)C1	23281669	HOQCKIUZQZMDSN-UONOGXRCSA-N	252.402	2.566	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCn2cccc2[C@@H]1C	171795636	QPQVTYUCTJVSSD-MFKMUULPSA-N	286.379	2.535	0	50	CFAA	
CN1CCCC[C@@H]1CCc1nc(Cc2ccccc2)n[nH]1	65385671	CSTGLBZFMICJDW-OAHLLOKOSA-N	284.407	2.812	0	50	CFAA	
CSCC[C@@H]1CC(=O)Nc2cc3[nH]ncc3cc21	65426159	FJKDGVKDANQKOK-MRVPVSSYSA-N	261.350	2.742	0	50	CFAA	
Cn1cc(C(=O)NCC2CCCCC2)c(C2CC2)n1	253417608	LLDSYVLFBYRPFD-UHFFFAOYSA-N	261.369	2.608	0	50	CFAA	
CNC(=O)C[C@H](C)N(C)Cc1[nH]c2ccc(F)cc2c1C	67884440	DPGFSQIOUTUOBU-JTQLQIEISA-N	291.370	2.572	0	50	CFAA	
CO[C@@H](CN1CC[C@@H](Oc2cccnc2)C1)c1ccccc1	252572432	ZHZBSMOHGWAUKG-MSOLQXFVSA-N	298.386	2.922	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NCC(=O)c1cccs1	126108511	UGTZACLUVSVFHX-NSHDSACASA-N	289.356	2.515	0	50	CFAA	
Cc1cnc(CC[C@@H]2COc3ccccc3O2)nc1N(C)C	219465837	OKUCLMDKFMDURO-CYBMUJFWSA-N	299.374	2.624	0	50	CFAA	
CCOC(=O)c1cc2c(Br)ccnc2[nH]1	35269945	VLZWUULVFAASBC-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
CC(C)(C)c1cc(Cn2c(-c3ccccc3)noc2=O)no1	242389514	ZXTWSUVNVPNBFO-UHFFFAOYSA-N	299.330	2.837	0	50	CFAA	
Cc1noc([C@@H]2CCCCN2Cc2cscn2)n1	215056301	SEGNENHZVNJHSX-NSHDSACASA-N	264.354	2.562	0	50	CFAA	
CN[C@@H](CC(C)(C)C)C(=O)NC(C)(C)c1ncc(C)s1	449341510	UPQRWDHBQWXEDR-NSHDSACASA-N	297.468	2.827	0	50	CFAA	
CC1(CC(F)(F)F)CN(C(=O)c2ccc3nccn3c2)C1	335570151	BDOKMTSAQAKBJV-UHFFFAOYSA-N	297.280	2.749	0	50	CFAA	
C[C@@]1(C(=O)Nc2cccnc2O)CCc2ccccc2C1	608121426	PILXOGIXPTZLBY-QGZVFWFLSA-N	282.343	2.921	0	50	CFAA	
CC(C)COCCN[C@@H]1CCCC[C@H]1n1cccn1	241371286	MMDYUGGSOFGFSZ-HUUCEWRRSA-N	265.401	2.629	0	50	CFAA	
CCO[C@H](C)C(=O)N(C)Cc1cnc2ccccc2c1	426661991	IGDCQQCUVDCXOB-GFCCVEGCSA-N	272.348	2.618	0	50	CFAA	
COc1cc(C(=O)O)cc(C(=O)N(C)C[C@@H]2CC2(C)C)c1	426478070	UAVXDVZHPHEDSE-LBPRGKRZSA-N	291.347	2.512	0	50	CFAA	
COC1CCN(C(=O)NCc2cccc(SC)c2)CC1	426723825	FNNURWUIXPXMEV-UHFFFAOYSA-N	294.420	2.729	0	50	CFAA	
Cc1c(F)cccc1CN1C[C@H]2CC[C@@H]1CN(C)C2	91486974	PUGWTLWOMKPPEA-DZGCQCFKSA-N	262.372	2.660	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCCOC3)c2c1	294472040	RBTKZMAUSJFTLD-UHFFFAOYSA-N	259.305	2.815	0	50	CFAA	
C[C@@H](Oc1cccc(CCOCc2ccccc2)c1)C(N)=O	91706442	ADEUFVTVUQFRBT-CQSZACIVSA-N	299.370	2.699	0	50	CFAA	
CC1=C[C@@H]2[C@H](C(C)=C1O)[C@H]1C=C[C@@]2(C)C(=O)[C@]1(C)O	248012134	JHOZTHANDINZKA-QRUUQIEESA-N	260.333	2.537	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC(OC(C)C)CC1	542363582	UFEQQNKHCGSLCV-NSHDSACASA-N	293.411	2.546	0	50	CFAA	
C[C@H](C(=O)NCC1=CCCCC1)n1cc(Cl)cn1	299761052	QMVGIGQXRCUWGO-SNVBAGLBSA-N	267.760	2.714	0	50	CFAA	
CC[C@H](C)Oc1cccc(N[C@H](C)CC(=O)NC)c1	299180952	XPXYNDVRWZZIIG-NEPJUHHUSA-N	264.369	2.800	0	50	CFAA	
c1ccc2oc(CCNC3CSCCSC3)nc2c1	584888444	NXOWVDKYBZLLGB-UHFFFAOYSA-N	294.445	2.809	0	50	CFAA	
CC(C)C[C@@H](C)OC(=O)NCCc1nc(C(C)C)nn1C	1413438742	KXHNNVZFBHPLJX-GFCCVEGCSA-N	296.415	2.642	0	50	CFAA	
Clc1cnc(NCc2n[nH]c3c2CCCCC3)nc1	952869972	RPULVNKZBMQMGU-UHFFFAOYSA-N	277.759	2.734	0	50	CFAA	
COc1ccc(OC)c(-c2cncc(C(C)(C)O)c2)c1	952962636	GGPNJUJKMYMWJU-UHFFFAOYSA-N	273.332	2.993	0	50	CFAA	
CCCO[C@H](C)C(=O)Nc1cc(C)ccc1NC(C)=O	952974783	PAHDYOXBDOLMCB-LLVKDONJSA-N	278.352	2.707	0	50	CFAA	
Fc1ccc(N2CCC(N3CCSCC3)CC2)cc1F	952969500	AVDDDKQLWSXZIF-UHFFFAOYSA-N	298.402	2.982	0	50	CFAA	
Nc1nc(CNCc2ccc([C@@H]3CCCCO3)o2)cs1	952861896	LMINEZMZPXEULX-LBPRGKRZSA-N	293.392	2.850	0	50	CFAA	
Cn1nccc1C(=O)NCc1ccc(Cl)c(Cl)c1	885939235	YQCWLDVXSYACSJ-UHFFFAOYSA-N	284.146	2.657	0	50	CFAA	
O=C(O)[C@H]1CN(Cc2ccccc2Cl)C[C@@H]1C1CC1	1549116915	OAJFNQSCIIRPRJ-OLZOCXBDSA-N	279.767	2.883	0	50	CFAA	
Cc1nnc(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)o1	273859935	UODDNNAQIHUAMW-NSHDSACASA-N	299.374	2.677	0	50	CFAA	
Brc1ccc2c(c1)C1(CCOCC1)CN2	91303687	ZTSRLLMQXDRAAJ-UHFFFAOYSA-N	268.154	2.923	0	50	CFAA	in-vitro
O=C1CCc2cc(OC[C@@H](O)c3ccccc3)ccc21	187358649	CNYNNLVDUUKQIK-QGZVFWFLSA-N	268.312	2.928	0	50	CFAA	
COC[C@H](NC(=O)c1ccncc1)c1ccc(Cl)cc1	193480041	PKVJWQLKHNISOM-AWEZNQCLSA-N	290.750	2.853	0	50	CFAA	
O=C(NC1(c2ccccc2)CCC1)[C@H]1CCc2nc[nH]c2C1	666040766	SCQRCGKMENQVSS-ZDUSSCGKSA-N	295.386	2.710	0	50	CFAA	
CC(C)(O)[C@@H]1CCN(c2nccc3ccccc23)C1	721841452	ZWJRIPFXPBWDMN-CYBMUJFWSA-N	256.349	2.832	0	50	CFAA	
C[C@H]1CC(=O)c2c(OCc3cnsn3)ccc(F)c21	585091173	UHBZBQJZWKJIGN-ZETCQYMHSA-N	278.308	2.946	0	50	CFAA	
Cc1ccc2oc(=NCC(C)(C)n3ccnc3)[nH]c2c1	585118039	WBKXLNJLYAQZFI-UHFFFAOYSA-N	270.336	2.602	0	50	CFAA	
CCn1c(C)cc(C(=O)N2CCCC[C@H]2CC(=O)O)c1C	679397812	UUCWRSXEZYJLTR-ZDUSSCGKSA-N	292.379	2.594	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1Cc1ccc(Cl)cc1	100411352	HYWPMVKVBKTNEK-AUZPSNTRSA-N	287.746	2.647	0	50	CFAA	
CCn1ncc(NC(=O)c2c(F)cc(OC)cc2F)c1C	1506417958	MSDATQXQIOASLZ-UHFFFAOYSA-N	295.289	2.751	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)c1ccc2nccnc2c1	1529168152	WZODBNMOXFYRQB-UHFFFAOYSA-N	295.346	2.797	0	50	CFAA	
Cn1cnc2ccc(-n3ccnc3-c3ccccn3)cc21	1772804239	JVPNLKRIUMMALF-UHFFFAOYSA-N	275.315	2.821	0	50	CFAA	
O=C(C[C@H]1CC(=O)Oc2ccccc21)Nc1nccs1	5078294	GIQYQFSLDKGVLY-VIFPVBQESA-N	288.328	2.565	0	50	CFAA	
CN1CC[C@H](NC2CCCCCCC2)CCC1=O	12278602	ZCKLEMNIRZQLNH-CQSZACIVSA-N	252.402	2.700	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2nccc3cccnc23)s1	1875243607	OUKJNELEESGLPA-UHFFFAOYSA-N	284.344	2.955	0	50	CFAA	
O=C(O)c1cc(Cl)ccc1I	134030	NRPQWTVTBCRPEL-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	in-vitro
c1ccc2c(c1)OCC[C@@H]2c1noc(C2CSC2)n1	923886427	VNJQIFCDMXGIPS-NSHDSACASA-N	274.345	2.814	0	50	CFAA	
CC(C)(C)c1noc([C@H]2COc3ccc(O)cc3O2)n1	864233788	MHUWUDMIQSLIHH-LLVKDONJSA-N	276.292	2.585	0	50	CFAA	
COc1ccc(CC[C@H](C)NC[C@@H]2CCCO2)cc1	12383430	NRQSMLWHXBQLBA-BBRMVZONSA-N	263.381	2.785	0	50	CFAA	
O=C(NCc1c[nH]cn1)c1ccc(F)c2ccccc12	236146611	OIYDMWCAEKIRJJ-UHFFFAOYSA-N	269.279	2.632	0	50	CFAA	
COc1ccc(CC(=N)NO[C@H](C)c2ccccn2)cc1	952878398	DKTJSOQPIFGXBG-GFCCVEGCSA-N	285.347	2.892	0	50	CFAA	
O=C(c1nnc(-c2cc(Cl)ccc2F)o1)N1CCCC1	952991812	IDLHZKDDBAPDJQ-UHFFFAOYSA-N	295.701	2.765	0	50	CFAA	
Cc1noc(C)c1-c1ccc(OCCC(=O)O)c(F)c1	1875267100	GIQAJIPEZMKURH-UHFFFAOYSA-N	279.267	2.951	0	50	CFAA	
O=C(N[C@@H]1CCCc2cnccc21)c1ccc(F)c(O)c1	1875286598	WWTPDKSNWDWDOI-CQSZACIVSA-N	286.306	2.734	0	50	CFAA	
Fc1ccc2nc(N3CC[C@@H]4[C@H](C3)C4(F)F)[nH]c2c1	1875271987	NUYRFWZMFLCJTC-BDAKNGLRSA-N	267.254	2.793	0	50	CFAA	
Cn1nccc1-c1ccccc1OC[C@H]1C[N@]1C1CCC1	1875378489	DYKGXIKBELCOQI-JLTOFOAXSA-N	283.375	2.703	0	50	CFAA	
O=C(O)c1cccc(-c2cnn3cc(F)cc(F)c23)c1	1875303241	GKSCRETYJFGGKU-UHFFFAOYSA-N	274.226	2.978	0	50	CFAA	
C=CC(=O)Nc1cc(Cl)c2c(c1)OCCCO2	1875368176	XERBNCAGRFLVFC-UHFFFAOYSA-N	253.685	2.626	0	50	CFAA	
CC[C@@H](C(=O)Nc1nnc(C(C)(C)C)s1)n1cccn1	1775999787	WDQPCWYXJKILEL-VIFPVBQESA-N	293.396	2.622	0	50	CFAA	
CC(C)(C)CN(CC(=O)O)C(=O)c1ccc(Cl)cc1	681125385	HPPYHFLCHUINQR-UHFFFAOYSA-N	283.755	2.913	0	50	CFAA	
C[C@@H]1N(c2nccn3c(C4CC4)nnc23)CCC1(C)C	2325767425	QBLKJDMGMPKOGH-JTQLQIEISA-N	271.368	2.627	0	50	CFAA	
CC(=O)C1(n2cc(-c3ccnc4[nH]ccc34)cn2)CC1	2325773023	KOTYAZTXOVNJKG-UHFFFAOYSA-N	266.304	2.505	0	50	CFAA	
C[C@@H]1CCC[C@@H](NC(=O)c2cnc(C3CC3)nc2O)CC1	907630817	PDPUZPLIRANHHS-ZYHUDNBSSA-N	289.379	2.758	0	50	CFAA	
CC[C@]1(O)CCN(C(=O)c2cc(-c3ccccc3)ccn2)C1	935504138	DKFUQJWEKAGEFK-SFHVURJKSA-N	296.370	2.736	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	29562	CZKMALOICFKLOV-UHFFFAOYSA-N	295.766	2.755	0	50	CFAA	
CC1(C)C(c2ccccc2)=NC(c2cccnc2)=[N+]1[O-]	275559	WKKVJBDOGGTERG-UHFFFAOYSA-N	265.316	2.620	0	50	CFAA	
C[C@H](NC(=O)NC(=O)c1ccccc1)c1ccccc1	439172	NZCQDRKPWWGHGA-LBPRGKRZSA-N	268.316	2.887	0	50	CFAA	
C[C@@H]1CN(C(=S)c2ccc(N(C)C)cc2)C[C@@H](C)O1	611408	RIBGTDMPTJPQHV-VXGBXAGGSA-N	278.421	2.537	0	50	CFAA	
CCOC(=O)N1CCC(NCCc2ccccc2F)CC1	757667	MSDBWXARZHBHMY-UHFFFAOYSA-N	294.370	2.579	0	50	CFAA	
COc1cc2c(cc1-c1nccn1C(C)C)OCO2	2356134759	AXUSCGTWSUXEPK-UHFFFAOYSA-N	260.293	2.868	0	50	CFAA	
COC[C@H](C)NC(=O)C(C)(C)Oc1ccc(Cl)cc1	2735027	JTHYVAYKRBNVKS-JTQLQIEISA-N	285.771	2.649	0	50	CFAA	
CN1CCCC[C@@H]1c1nnc2n1Cc1ccccc1CC2	2356165533	CWLJHCDQTVPJCS-OAHLLOKOSA-N	282.391	2.582	0	50	CFAA	
Cc1ccc(N2CCN(C(=O)c3ccncc3)C[C@H]2C)cc1	4749651	ZXVTUUWOSMZLMM-OAHLLOKOSA-N	295.386	2.741	0	50	CFAA	
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccncc1	4759456	IJTPMOYYUIOJIY-LBPRGKRZSA-N	256.305	2.796	0	50	CFAA	
Cc1ccc(COc2cccc(CNc3nn[nH]n3)c2)cc1	4999773	HREJSYOOKBBZAB-UHFFFAOYSA-N	295.346	2.699	0	50	CFAA	
COc1cccc(NC(=O)NC2CCN(C(C)C)CC2)c1	6731113	UXGBGWXAKRNWEB-UHFFFAOYSA-N	291.395	2.690	0	50	CFAA	
CNC(=O)[C@@]12CC[C@@](C)(c3nc4ccccc4nc31)C2(C)C	6759945	VEWXWSRHWNJTQH-ZWKOTPCHSA-N	295.386	2.705	0	50	CFAA	
O=C(CCC1CCC1)N[C@@H]1[C@H]2CCO[C@H]2C12CCC2	246151373	QHBUQVFFZOYWAB-BPLDGKMQSA-N	263.381	2.641	0	50	CFAA	
CC[C@H](C)CN1CCC(n2cc(C3CC3)nn2)CC1	55284958	AAAYBSZSZUBXCF-LBPRGKRZSA-N	262.401	2.839	0	50	CFAA	
O=NC=C1C=CN(COCN2C=CC(=CN=O)C=C2)C=C1	100471582	HIGRLDNHDGYWQJ-UHFFFAOYSA-N	286.291	2.905	0	50	CFAA	in-man
CC[C@@H](C)NC(=O)c1ccc(OC)c(Br)c1	10120468	RITHLHIEDUGIRA-MRVPVSSYSA-N	286.169	2.986	0	50	CFAA	
COc1ccc2ccccc2c1CNCC1CCNCC1	10434695	PXFPPSQMDIZPCU-UHFFFAOYSA-N	284.403	2.938	0	50	CFAA	
Cn1c(CN[C@H]2CCCSC2)nc2ccccc21	135696324	LRYFBVFHQBEXEP-NSHDSACASA-N	261.394	2.559	0	50	CFAA	
COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1N	306145870	UHRVNTWMSOLZCG-UHFFFAOYSA-N	289.423	2.590	0	50	CFAA	
C[C@@H](C(=O)NCCC1(NC(=O)OC(C)(C)C)CC1)C1CC1	253427783	DBZBUJARQOYAOM-LLVKDONJSA-N	296.411	2.596	0	50	CFAA	
Cc1cccc(-c2ccc(O[C@@H](C)C(N)=O)cc2)c1	32603521	OTZOFXAHGYKRSK-LBPRGKRZSA-N	255.317	2.915	0	50	CFAA	
COC(=O)c1ccc(COc2ccc(OC)cc2)o1	2534320	UITFTEGSCKUBFT-UHFFFAOYSA-N	262.261	2.654	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@@H](C)c2ccon2)no1	72165122	PFFWMJOMTVKWOJ-VIFPVBQESA-N	263.297	2.619	0	50	CFAA	
COc1cc(CNC[C@H]2CCCS2)cc(OC)c1	122044384	AWMYTERQRCCRPK-CQSZACIVSA-N	267.394	2.689	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)c1cncnc1	330277885	OXNPZWZXQCQOCM-LLVKDONJSA-N	267.332	2.708	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)c1cccc(Cl)c1Cl	122300513	WAIKMASDWYPWHL-QMMMGPOBSA-N	273.163	2.557	0	50	CFAA	
COc1cc(-c2cnn(C)c2)cc2cc(C(=O)O)oc12	32520342	ICPFSRDVZPOQCR-UHFFFAOYSA-N	272.260	2.540	0	50	CFAA	
CC(C)(C)c1csc(CNC(=O)c2cncc(F)c2)n1	128801938	KPMLBDKWIHNFSV-UHFFFAOYSA-N	293.367	2.905	0	50	CFAA	
CCC1(CC)CN([C@@H](C)c2nnnn2C2CC2)CCS1	361748409	AZPDYUCQJKIFJX-NSHDSACASA-N	295.456	2.677	0	50	CFAA	
O=C(CCc1cccc(F)c1)N[C@H]1COC2(CCCC2)C1	219379080	HXVZJXGQJFATSQ-OAHLLOKOSA-N	291.366	2.976	0	50	CFAA	
FC(F)(F)c1cc(CN2CCCC[C@@H]2c2ncc[nH]2)[nH]n1	333120798	UZSZAWIRFASBNN-SNVBAGLBSA-N	299.300	2.879	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)/C=C/c2c(F)cccc2F)C1	156266295	FRQKZLZFAIIUGA-ADYIUWEDSA-N	294.345	2.564	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NC(=O)[C@@H]2C[C@H]2c2ccccc2)n1	241383486	MVRHBXLNKCJHMS-RRQGHBQHSA-N	297.402	2.808	0	50	CFAA	
C[C@H]1Cc2cccc3c(=O)c(C(=O)NC(C)(C)C)cn1c23	35257840	PNZQGBSFNKSPIW-JTQLQIEISA-N	284.359	2.647	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)no1	334301404	XLVGUEZGYAOEDX-WFASDCNBSA-N	294.301	2.569	0	50	CFAA	
Cc1c(NC(=O)[C@H]2C[C@H]2C(=O)O)sc2c1CCCC2	262470037	ZQEMSGDSAYWTAU-VHSXEESVSA-N	279.361	2.595	0	50	CFAA	
Cc1nc[nH]c1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1	426484805	NZQNMBZUWNRTMV-AWEZNQCLSA-N	283.375	2.984	0	50	CFAA	
FC(F)(F)c1cc(-c2ccc(N3CCOCC3)cc2)[nH]n1	426711533	YSSGWJGUQQNZFM-UHFFFAOYSA-N	297.280	2.932	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(OC)nc2)cc1F	97757386	TVUPIMXMTNBAJA-UHFFFAOYSA-N	261.252	2.683	0	50	CFAA	
O=C(Nc1cn[nH]c1)N[C@@H](C(F)F)C1CCCCC1	621515105	AMKMDJMKCVIMBF-SNVBAGLBSA-N	272.299	2.745	0	50	CFAA	
CN(Cc1csc(-c2ccccc2)n1)Cc1nncn1C	340232467	FKCXOZULIZUABZ-UHFFFAOYSA-N	299.403	2.571	0	50	CFAA	
c1ccc2c(c1)CC1(CO2)CN(Cc2cnsc2)C1	1940196578	TWZICQKFMGGWMF-UHFFFAOYSA-N	272.373	2.580	0	50	CFAA	
CC(C)Cc1ccc(CN(C)[C@@H](C)C(=O)O)s1	824971397	GPEFTKUMRBOOGW-JTQLQIEISA-N	255.383	2.852	0	50	CFAA	
COc1ccc(-n2ncnc2[C@@H]2CC23CCC3)cc1	824698947	WQHMHVAHNBLALT-ZDUSSCGKSA-N	255.321	2.934	0	50	CFAA	
Cc1cccc2ncn(CCC[C@@H]3CCOC3)c(=O)c12	584900498	NKLLOLPKYNMMNR-CYBMUJFWSA-N	272.348	2.522	0	50	CFAA	
COc1ccc(C(=O)NC2(Cc3ccccc3)CC2)cn1	274739673	MUBBLPNTOMELSK-UHFFFAOYSA-N	282.343	2.595	0	50	CFAA	
COc1cc(OC)cc(-c2noc([C@H]3CCCO3)n2)c1	278304192	XSDFVEQNHYBRHN-GFCCVEGCSA-N	276.292	2.605	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)[C@H](C)C1	170598226	LJMLEWREIYWYPL-VXGBXAGGSA-N	284.363	2.732	0	50	CFAA	
CC(C)Nc1cccc(-c2cn(CCn3cccn3)nn2)c1	630589913	NPFOYZWPJLLZSU-UHFFFAOYSA-N	296.378	2.662	0	50	CFAA	
COc1ccc2c(c1)OCC[C@@H]2Nc1nnc(C2CC2)o1	683459838	XYQQHVSARIYDER-LBPRGKRZSA-N	287.319	2.891	0	50	CFAA	
Cc1ccc(Cn2cc(C3CCC(=O)CC3)nn2)c(C)n1	641095720	NVKOCBCJVDZYEH-UHFFFAOYSA-N	284.363	2.565	0	50	CFAA	
Cc1nc(C(=O)N2CCn3c(cc4ccccc43)C2)c(C)o1	571072977	PGHFQQBHPQQDNK-UHFFFAOYSA-N	295.342	2.902	0	50	CFAA	
OC[C@@H](Cc1ccccc1)NC1CC(c2cccnc2)C1	1615551865	QFZOUTIKFCIREV-DAWZGUTISA-N	282.387	2.521	0	50	CFAA	
Cc1nc(CN2c3ccccc3C[C@]2(C)CO)cs1	1615551867	PSWOMXMKOSABCM-OAHLLOKOSA-N	274.389	2.765	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)c1cnc(N)s1	1506425800	RTKRQYSOHBEWDH-UHFFFAOYSA-N	290.392	2.563	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)C1(C)CC1)C2	1704312212	FHUKHQWVLOKXDD-IUODEOHRSA-N	251.370	2.594	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	6730653	JWROTKAEAMMUNM-VXGBXAGGSA-N	279.311	2.964	0	50	CFAA	
Cc1ccc(Cl)c(OCCN2C[C@H]3C[C@@H](O)C[C@H]3C2)c1	1775983538	NBVUCAAOUMRVHG-BTTYYORXSA-N	295.810	2.730	0	50	CFAA	
CC(C)C[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)O	19437886	SRXXTYJMEAEENN-LLVKDONJSA-N	275.304	2.662	0	50	CFAA	
O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)ccc12	5344571	YZBIEKKAKFEWIL-UHFFFAOYSA-N	267.668	2.537	0	50	CFAA	
CCc1ccc(C(=O)[C@@H]2N=C(N)O[C@H]2c2ccccc2)cc1	5470958	HOTXRCKJGKLQOG-RDJZCZTQSA-N	294.354	2.887	0	50	CFAA	
CCOC(=O)c1ccc(Nc2cc(C)ncn2)cc1	11902750	IDORIAOWFRZVAF-UHFFFAOYSA-N	257.293	2.705	0	50	CFAA	
CCN(Cc1ccccc1)Cc1nc(-c2cnccn2)no1	12314932	FULCJUHSMCQTIM-UHFFFAOYSA-N	295.346	2.549	0	50	CFAA	
COc1cccc(NS(=O)(=O)Cc2ccccc2F)c1	16578241	LKRWNPJSCXNFNY-UHFFFAOYSA-N	295.335	2.776	0	50	CFAA	
CC(C)O[C@@H]1C[C@@H](NC(=O)Cc2ccoc2)C1(C)C	331895027	AUDNGKDFRCOQBU-CHWSQXEVSA-N	265.353	2.530	0	50	CFAA	
CN(C(=O)[C@@H]1CC(c2ccccc2)=NO1)c1ccccc1	915142340	XHDREEUYZAYFAK-INIZCTEOSA-N	280.327	2.843	0	50	CFAA	
CCc1ccc(CC)c(NC(=O)[C@H](C)CC(=O)O)c1	830245403	WPGXPZCARKGBAC-SNVBAGLBSA-N	263.337	2.861	0	50	CFAA	
CC(C)[C@H]1C[C@H](C(=O)Nc2ccc3c[nH]nc3c2)CCO1	929799256	OOMXVWCEMJPDHW-IAQYHMDHSA-N	287.363	2.953	0	50	CFAA	
COc1cccc(CN2CCN(C3CCCC3)CC2)c1	19565322	AYYMSWVSPLUJMU-UHFFFAOYSA-N	274.408	2.755	0	50	CFAA	
NCC[C@@H]1CC[C@H](NC(=O)c2ccc(-c3ccccc3)[nH]2)C1	1875292634	OCNVPQMNZUWFRA-ZFWWWQNUSA-N	297.402	2.929	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@H]3C[N@@]3C3CCC3)c2)no1	1875379266	PBVGZOICKRJQPW-KUHUBIRLSA-N	285.347	2.661	0	50	CFAA	
Cc1cc2cc(CNC(=O)C3(C)CC3)ccc2n1C	1875308127	ZNVPBVNJADUBTG-UHFFFAOYSA-N	256.349	2.903	0	50	CFAA	
CO[C@@H]1CCC[C@@H](NC[C@H](CO)c2ccc(F)cc2)CC1	886146747	BGTPDFQHARRWRU-DJIMGWMZSA-N	295.398	2.839	0	50	CFAA	
Cc1cnccc1CN(C)Cc1c(C)nn(C)c1Cl	65534170	BCBIKPDMCHJACX-UHFFFAOYSA-N	278.787	2.717	0	50	CFAA	
Fc1ccccc1CN[C@@H]1[C@H]2CCO[C@H]2C12CCC2	193942817	PZBLNCGPCYBKMV-BPLDGKMQSA-N	261.340	2.873	0	50	CFAA	
Cc1nnc([C@H](C)NC2C[C@@H]3CC[C@H](C2)S3)s1	403763113	TXOILHIDXZRZPU-KNJVBOEXSA-N	269.439	2.924	0	50	CFAA	
CN(C)[C@H]1CCCN(Cc2c(Cl)cncc2Cl)C1	670438581	JSYCUOZGOUAKOR-JTQLQIEISA-N	288.222	2.914	0	50	CFAA	
Cc1cccc(NC(=O)CN2CCC[C@H](F)C2)c1C	903002106	WEVLIEPKPBCOFH-ZDUSSCGKSA-N	264.344	2.676	0	50	CFAA	
COc1ccc([C@@H](C)N(C)C(=O)c2cnc(N)s2)cc1	912230848	JLVDBUAYCFZQCX-SECBINFHSA-N	291.376	2.567	0	50	CFAA	
Cc1cc(=O)oc2cc(O[C@H]3CCCCC3=O)ccc12	82521	VLZYGOANNLHKCX-AWEZNQCLSA-N	272.300	2.992	0	50	CFAA	biogenic
Cc1ccc(OCCn2c(CO)nc3ccccc32)cc1	195521	UFQSXVDQNNLNFE-UHFFFAOYSA-N	282.343	2.916	0	50	CFAA	
COc1ccc([C@H](O)c2cnc(C(C)C)n2C)cc1OC	237932	YOKMVPXBOLFUNX-HNNXBMFYSA-N	290.363	2.642	0	50	CFAA	
Cc1sc2nc3scc(C)n3c(=O)c2c1C	453240	XPMOHJXABATMLJ-UHFFFAOYSA-N	250.348	2.896	0	50	CFAA	
CCCC(=O)NC(=S)Nc1ccc(OC)c(Cl)c1	456054	LRMNUGQCOQPFPJ-UHFFFAOYSA-N	286.784	2.962	0	50	CFAA	
Fc1ccc(CCNC(=S)NC2CCCC2)cc1	477863	JFEXWMPLKSPDOA-UHFFFAOYSA-N	266.385	2.775	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3cncn3C(C)C)C[C@H]21	2356162470	KQTUWVMSPYAELO-UAGQMJEPSA-N	291.439	2.837	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1	6697674	VXLOPTPCPYFEAP-UHFFFAOYSA-N	283.740	2.762	0	50	CFAA	
Cc1nn(-c2ccccc2)c2nc(-c3cnc(C)n3C)[nH]c12	102463285	YFVJAPCEVSLNIT-UHFFFAOYSA-N	292.346	2.766	0	50	CFAA	
CC(C)c1cc(C(=O)O[C@@H]2[C@H]3CCO[C@H]3C2(C)C)n[nH]1	247426255	VQCLAVCQQDRRCC-ZWKOPEQDSA-N	278.352	2.503	0	50	CFAA	
COC(=O)c1cccc(C(=O)NC2CCCCC2)c1	10291259	KQBXREDKCHKOBR-UHFFFAOYSA-N	261.321	2.536	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(c2ccccn2)CC1	103404782	FJDWFIDACOSHMJ-JYJNAYRXSA-N	299.418	2.557	0	50	CFAA	
CCNC(=O)/C=C/c1cccc(Br)c1	56762	LDCXGZCEMNMWIL-VOTSOKGWSA-N	254.127	2.598	0	50	CFAA	in-man
C[Sn](C)(C)c1cccc2cnccc12	170009747	DVXIODJJCSOACA-UHFFFAOYSA-N	291.970	2.780	0	50	CFAA	
CN(Cc1cnccn1)C(=O)c1cc2ccccc2s1	172161079	GPAUEKLHKQQAHB-UHFFFAOYSA-N	283.356	2.964	0	50	CFAA	
CCc1cnc(CN2[C@H](C(=O)OC)C[C@H]3CCCC[C@H]32)o1	252678560	FIPQRCTUUIKPCW-BNOWGMLFSA-N	292.379	2.543	0	50	CFAA	
Cc1ccc(-c2nnc3ccc4nnc(C)n4n23)c(C)c1F	32540537	SAFHCDWMOSCONG-UHFFFAOYSA-N	296.309	2.503	0	50	CFAA	
Cc1nnc([C@@H](C)NC(=O)c2ccc(OC(C)C)cc2)o1	219505138	NEBHDGZQZNGIRG-SNVBAGLBSA-N	289.335	2.656	0	50	CFAA	
C[C@@H](CC(=O)N1CCC[C@@H]1c1nncn1C)c1ccccc1	120769345	KQFDBNUCDJTXGG-DZGCQCFKSA-N	298.390	2.672	0	50	CFAA	
Cc1cncc(N2C[C@H](c3ccccc3)[C@H]3COCC[C@@H]32)n1	328592825	FGNGUJFAKHPMTA-ZACQAIPSSA-N	295.386	2.794	0	50	CFAA	
CC[C@H]1CN(C(=O)c2ccc(O)c(C)c2)CCN1C(C)C	77287992	XUYGVPKRDOUXAF-HNNXBMFYSA-N	290.407	2.645	0	50	CFAA	
C[C@H]1CCc2sc(C(=O)Nc3nccn3C)cc2C1	412728546	FKWZGVBWDBJJNB-VIFPVBQESA-N	275.377	2.859	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)[C@H]2CC[C@H](N)C2)cc1	236663823	XFJPXIJVOMWQCO-KBPBESRZSA-N	260.381	2.900	0	50	CFAA	
Cc1ncccc1NC(=O)c1ccc(N(C)C)c(F)c1	335736786	AWJOXJQFLMLNBT-UHFFFAOYSA-N	273.311	2.847	0	50	CFAA	
CC(C)c1ccc(C(=O)Nc2nncn2C2CC2)c(O)c1	285754023	KBYNUWVGTUUEPQ-UHFFFAOYSA-N	286.335	2.694	0	50	CFAA	
O=S1CCC(NCCCn2ccc3ccccc32)CC1	42336159	NZAQYPTXPNZQRM-UHFFFAOYSA-N	290.432	2.532	0	50	CFAA	
CS[C@@H]1CCC[C@@H](NC(=O)c2cnn3ccccc23)C1	336558893	QNLFIZOFKMIBCL-VXGBXAGGSA-N	289.404	2.738	0	50	CFAA	
CCC(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1	47195417	ZDMMYKXVKAZBKA-NSHDSACASA-N	294.782	2.927	0	50	CFAA	
CS/C(=C1/C=Nc2ccccc21)N1CCOCC1	44075024	ZIMIBEWEQHNOCO-OWBHPGMISA-N	260.362	2.766	0	50	CFAA	
O=C(NCCc1cnccn1)c1ccc2sccc2c1	91563053	UCBZSFZMVLWTCZ-UHFFFAOYSA-N	283.356	2.664	0	50	CFAA	
C[C@@H](Oc1ccc(CCCCCF)cc1)C(N)=O	91943737	LLCXSIILDRILKM-LLVKDONJSA-N	253.317	2.622	0	50	CFAA	
CCc1nc(CNc2nc3c(s2)c(C)nn3C)cs1	95501019	RVHATCVJTUMKEP-UHFFFAOYSA-N	293.421	2.969	0	50	CFAA	
O=C(O)[C@@]1(CC2CC2)CCCN(c2ncccc2F)C1	91871848	OBZHXUOHDQWPPJ-OAHLLOKOSA-N	278.327	2.692	0	50	CFAA	
C[C@H](C(=O)N1CCC(CN)(C(F)(F)F)CC1)C(C)(C)C	725264713	MBUKSRMQJFTQMP-SNVBAGLBSA-N	294.361	2.798	0	50	CFAA	
Cc1cc(NC(=O)C2CCOCC2)cc2sc(N)nc12	827763768	NZODVWPCQZIZNT-UHFFFAOYSA-N	291.376	2.552	0	50	CFAA	
Cc1cc(C)cc(N2CCN(C(=O)[C@@H]3CC3(C)C)CC2)c1	825131984	GWWHRLYUFHUCQC-INIZCTEOSA-N	286.419	2.998	0	50	CFAA	
O=c1c2cccc(C(F)(F)F)c2ncn1C[C@@H]1CCCO1	584888060	CBEBXCQGFUJVDE-VIFPVBQESA-N	298.264	2.594	0	50	CFAA	
CC(C)c1noc(C2CCN(CC[C@@H]3CCOC3)CC2)n1	670472357	MYRKBRPBDZWZLF-CYBMUJFWSA-N	293.411	2.799	0	50	CFAA	
Cc1ccc(CCNC(=O)/C=C/c2cc(CO)cs2)o1	952974707	BYUGVIUBRFTIPY-SNAWJCMRSA-N	291.372	2.514	0	50	CFAA	
N[C@H](CCC(=O)N1CCOc2ccccc21)c1ccccc1	169978909	UYYNEIXJEYWEQO-OAHLLOKOSA-N	296.370	2.892	0	50	CFAA	
O=C(NCc1ccccn1)Nc1cccc(-c2cn[nH]c2)c1	170593137	LTOQAGRXOJIGLV-UHFFFAOYSA-N	293.330	2.793	0	50	CFAA	
CC1=NO[C@@H](CNC(=O)Nc2c(C)cccc2C)C1	583651403	MNUGIDGILWXOMC-GFCCVEGCSA-N	261.325	2.590	0	50	CFAA	
Oc1ccc(CN2CCC(N3CCCCC3)CC2)cc1	212697	WNYQQHYHUCBUSZ-UHFFFAOYSA-N	274.408	2.843	0	50	CFAA	
CC1=C(C(=O)N2CCC3(CCCCCC3)C2)OCCO1	1506427628	OKCNPROXPKXARH-UHFFFAOYSA-N	279.380	2.838	0	50	CFAA	
COc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1	204795	BGONPMPNASDXNB-VMPITWQZSA-N	258.277	2.644	0	50	CFAA	aggregator,biogenic
CCc1nc(-c2cnc3cc(F)ccc3c2)nn1C	1875247442	VXBRQKRSDMHIGK-UHFFFAOYSA-N	256.284	2.732	0	50	CFAA	
CCC[C@@H](C)C(CC)(C(=O)OCC)C(=O)OCC	1712485	ZQGOJSLHZOKIBV-LLVKDONJSA-N	258.358	2.945	0	50	CFAA	in-vitro
COc1cnc(C)cc1C(=O)N1CCc2sccc2C1	1857673781	YAVDFLCZONKLSR-UHFFFAOYSA-N	288.372	2.659	0	50	CFAA	
Cc1cc(O)c(Cl)cc1-c1cnc2nnc(C)n2c1	1772813726	QUDURLAQBZEYMO-UHFFFAOYSA-N	274.711	2.767	0	50	CFAA	
Cc1nccc(-c2nccn2[C@@H]2COc3ccccc32)n1	1772815447	RRVGCRDTDYNZIZ-CQSZACIVSA-N	278.315	2.630	0	50	CFAA	
CSCCC(=O)N1CCO[C@@H](CCc2ccccc2)C1	12709874	RAGDOWHSERSOPA-HNNXBMFYSA-N	293.432	2.600	0	50	CFAA	
CCNCC[C@H]1CCC(=O)N1C[C@H](C)c1ccccc1	14967657	WMGSOPJTXJGKJJ-GOEBONIOSA-N	274.408	2.781	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	15014126	RYBOWGGSLZMXJY-KBPBESRZSA-N	271.316	2.541	0	50	CFAA	
Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(F)cc1)CCC3	18240737	ZKSGEBLXLMHLGZ-UHFFFAOYSA-N	283.306	2.626	0	50	CFAA	
CN1CCCN(Cc2ccccc2Br)CC1	19537614	AUBPAHGOPMKHON-UHFFFAOYSA-N	283.213	2.587	0	50	CFAA	
O[C@H]1Cc2ccccc2[C@H]1n1ccnc1-c1cnsc1	1857699489	QTPHLRSKLYKDCF-UONOGXRCSA-N	283.356	2.513	0	50	CFAA	
CCOC(=O)[C@@H](Cc1ccccc1)N1CCCCC1	5325977	SBLOJVMHVGRPPA-OAHLLOKOSA-N	261.365	2.647	0	50	CFAA	in-vitro
Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2ccco2)c1	11637109	QGABGGSEHNNGER-ZDUSSCGKSA-N	273.332	2.980	0	50	CFAA	
Fc1ccccc1-c1nc(SCCN2CCCC2)n[nH]1	584908765	NAPIWEHMIDMCTC-UHFFFAOYSA-N	292.383	2.799	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)c2[nH]cnc2CC)C1	863948228	BAWSFHNYECLIEQ-NSHDSACASA-N	281.425	2.720	0	50	CFAA	
C[C@H]1CN(C(=O)c2ncoc2-c2ccccc2F)[C@H]1C	1875272168	QDBNDQDWLILSKD-UWVGGRQHSA-N	274.295	2.961	0	50	CFAA	
CCOc1nccc2oc(-c3ccc4nccn4n3)cc12	1875341296	NYEPDDLESXJAQE-UHFFFAOYSA-N	280.287	2.936	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)N1CCC2(CCNCC2)C1	1775986597	PPBADRPQHAWELJ-UHFFFAOYSA-N	297.402	2.692	0	50	CFAA	
CCOC(OCC)c1nc(-c2cc(Cl)cn2C)n[nH]1	1776005711	NGQBXBJVVJSOQF-UHFFFAOYSA-N	284.747	2.535	0	50	CFAA	
Oc1cccc(CN2CCC[C@@H](c3ccncn3)C2)c1	97259328	ASMUUJRLIBPHSM-CQSZACIVSA-N	269.348	2.562	0	50	CFAA	
CC[C@H](C(=O)O)N1CCc2c(Br)cccc2C1	191414980	VJJJIIKCZKRNLU-GFCCVEGCSA-N	298.180	2.670	0	50	CFAA	
Cc1cc(Cl)ccc1OCCNC(=O)c1cccnc1	3627240	LYVOXVXNGMDIBY-UHFFFAOYSA-N	290.750	2.852	0	50	CFAA	
COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1	1750950	GBJRDULCMRSYSL-GQCTYLIASA-N	288.299	2.836	0	50	CFAA	biogenic,in-vitro
CN(Cc1cc(F)cc(F)c1)c1ccc(C(=O)O)cn1	2325776435	MMSPFLJCXQAMOB-UHFFFAOYSA-N	278.258	2.694	0	50	CFAA	
CCCc1cc(C(=O)NCc2conc2C2CCC2)n[nH]1	2325782498	ADSVPWRFCZBLAP-UHFFFAOYSA-N	288.351	2.548	0	50	CFAA	
FC(F)(F)Cn1nccc1CSCCn1ccnc1	2325787948	DEQGCWSCYYFQGM-UHFFFAOYSA-N	290.314	2.575	0	50	CFAA	
O=C(Nc1cccc2c1CCN2)C(F)(F)c1cccnc1	2325869063	XULAEXZZILBSTI-UHFFFAOYSA-N	289.285	2.780	0	50	CFAA	
O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12	57648	XHLOLFKZCUCROE-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic
O=C(c1cc2ccccc2oc1=O)n1cnc2ccccc21	176191	NLZPXXQWZYXJKA-UHFFFAOYSA-N	290.278	2.831	0	50	CFAA	
O=C1c2ccccc2[C@@H]2[C@@H]3CCCC[C@@]3(O)CCN12	187748	UGKDUINDIBUDHM-SQWLQELKSA-N	257.333	2.509	0	50	CFAA	
O=C1CCC(=O)N1CNc1ccc(Oc2ccccc2)cc1	257973	BPUWDMRWRINJQQ-UHFFFAOYSA-N	296.326	2.997	0	50	CFAA	
COc1ccc(OC)c(NC(=O)N2CCCCC2)c1	397243	QFPFOJXZVIJIMX-UHFFFAOYSA-N	264.325	2.722	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	397881	RASUCJZQQDCYQW-CHWSQXEVSA-N	261.321	2.825	0	50	CFAA	
COc1cc(CO)ccc1OCc1ccccc1F	474626	LYINGJSAKSRTNE-UHFFFAOYSA-N	262.280	2.906	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCCc3ccccc32)no1	1054385	FVMBEUCSCSCUMW-ZDUSSCGKSA-N	256.305	2.790	0	50	CFAA	
CC(C)n1cncc1CN1CCC[C@@]2(CCc3c[nH]nc32)C1	2356155345	CVDYSVUYTZNXNO-QGZVFWFLSA-N	299.422	2.667	0	50	CFAA	
COc1cc2c(=O)[nH]cnc2cc1OCc1ccccc1	2527304	ZCUFFSHMOAEEIL-UHFFFAOYSA-N	282.299	2.511	0	50	CFAA	
CCc1ccc(OCCOCCNC(C)C)cc1	2981164	MCEAKQSHKFHHIL-UHFFFAOYSA-N	251.370	2.642	0	50	CFAA	
CO[C@H]1CCCC[C@@H]1NCCc1ccc2c(c1)OCO2	4133193	JPZYFSXOLMVJBX-KBPBESRZSA-N	277.364	2.505	0	50	CFAA	
COc1ccccc1Nc1ncc2c(n1)C[C@@H](C)CC2=O	4412519	JCKWQYINBVNSQH-SNVBAGLBSA-N	283.331	2.994	0	50	CFAA	
O=C(NCc1ccc(Cl)cc1)[C@H]1CCCC[C@H]1C(=O)O	4652952	AQIOFCSOLJBVRW-QWHCGFSZSA-N	295.766	2.847	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2ccnn2C)c(C)c1	6729220	KWBTZSOKTHKOKX-GFCCVEGCSA-N	257.337	2.528	0	50	CFAA	
Cc1ccccc1CN(CCN(C)C)Cc1cccnc1	55413503	LQXVKOMBXIUXBM-UHFFFAOYSA-N	283.419	2.954	0	50	CFAA	
Cc1cccc(N2CCC(NC(=O)C3CCCC3)CC2)n1	116668961	GYCMENBXKCQWTM-UHFFFAOYSA-N	287.407	2.665	0	50	CFAA	
O=C(Cc1ccsc1)NCc1cccc(-n2cccn2)c1	20857280	SPAMXACLEYOYDV-UHFFFAOYSA-N	297.383	2.793	0	50	CFAA	
Cc1cccc2[nH]c(CCN(C)C(=O)c3ccoc3)nc12	67679186	OJZPMOUPMNVKQR-UHFFFAOYSA-N	283.331	2.779	0	50	CFAA	
CCc1nccn1[C@@H]1CCCN(C(=O)N[C@@H]2C[C@H]2CC)C1	280789289	OQIVLRRMGUKFLF-MGPQQGTHSA-N	290.411	2.591	0	50	CFAA	
CSc1ncccc1C(=O)Nc1cnc2n1CCCC2	67695878	ZMTJHLLOJPWABG-UHFFFAOYSA-N	288.376	2.589	0	50	CFAA	
COc1ccc(C(=O)N(C)c2ccccc2)cc1NC(C)=O	65364457	UPTIDZMBIYFQSX-UHFFFAOYSA-N	298.342	2.930	0	50	CFAA	
CO[C@H]1CCC[C@H]1NC(=O)c1sccc1OC(F)F	252494125	NLUSTQPVSVTUSC-SFYZADRCSA-N	291.319	2.647	0	50	CFAA	
CCOC(=O)CSc1ncc(-c2ccccc2)cn1	1397675	XXCOHQKVDYDKFK-UHFFFAOYSA-N	274.345	2.799	0	50	CFAA	
COC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12	1402411	MLODSGJFBQMDSO-UHFFFAOYSA-N	279.295	2.777	0	50	CFAA	
CC(C)NC[C@H](O)COc1ccccc1C(C)(C)C	2674823	WMISHXACHUDUEI-ZDUSSCGKSA-N	265.397	2.722	0	50	CFAA	
C[C@H](CN(C)C(=O)C[C@H]1CCC(=O)[C@@H]1C)c1nccs1	281687647	VCZKYVAGAAUIRU-IJLUTSLNSA-N	294.420	2.710	0	50	CFAA	
CCS[C@H]1CCC[C@H]1N=c1cccc(-n2ccnc2)[nH]1	363724174	RKLQRPKKLUVZJW-OLZOCXBDSA-N	288.420	2.775	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1	252552028	ULYDWYOFXMXWPZ-NOLJZWGESA-N	291.416	2.952	0	50	CFAA	
CCn1ccnc1[C@H]1CCCCN1C(=O)c1cccn1C	253430288	FBECJNZRJSBHSX-CYBMUJFWSA-N	286.379	2.609	0	50	CFAA	
Cc1ccc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)nc1	328620395	GYSUEHLLRDOXRO-HIFRSBDPSA-N	262.397	2.931	0	50	CFAA	
CCO[C@@H]1C[C@H](N=c2[nH]nc(C3CC3)o2)C12CCCCC2	329342608	BDYZEEMNJZWBET-QWHCGFSZSA-N	291.395	2.909	0	50	CFAA	
Cc1cc(N2CC[C@@]3(CN(C)C(=O)O3)C2)nc2ccccc12	72409459	ZLRPZUWKKJCLAL-QGZVFWFLSA-N	297.358	2.574	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)c1ccc2nonc2c1	77375857	HRJQPNILPJVTNF-AWEZNQCLSA-N	296.330	2.631	0	50	CFAA	
CN(Cc1ccncc1)C[C@H]1Cc2ccccc2CN1C	72127412	DNNIDYUUZSBACY-GOSISDBHSA-N	281.403	2.570	0	50	CFAA	
CSc1nc(C(=O)N(C)C2CCSCC2)cs1	218988958	LVEJCSSUGDPARL-UHFFFAOYSA-N	288.463	2.833	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1	76409185	LTXRVSUEOPQQGI-OAHLLOKOSA-N	291.391	2.849	0	50	CFAA	
CC1(C)C[C@@H](NC(=O)c2cc3ccccn3c2)CCO1	155645311	MLNYPURXVXADTD-ZDUSSCGKSA-N	272.348	2.627	0	50	CFAA	
C[C@@H](CC1CCCCC1)NS(=O)(=O)c1ccco1	447844305	PRSXDDNVTWPEMG-NSHDSACASA-N	271.382	2.917	0	50	CFAA	
O=C(Nc1nc2ccccc2s1)[C@H]1C[C@]12CCOC2	336020397	MOYQVSNSQUHDJC-OTYXRUKQSA-N	274.345	2.661	0	50	CFAA	
CC(C)c1cc(CN2CCN[C@@H](c3ccccc3)C2)on1	222705878	VMKDLEGOKWNFQD-QGZVFWFLSA-N	285.391	2.945	0	50	CFAA	
Cc1ccc(-c2cncc(C(=O)N3CC[C@@](C)(O)C3)c2)cc1	176701666	NNESINVMMIOATR-GOSISDBHSA-N	296.370	2.654	0	50	CFAA	
CCC(CC)(CNc1nnc(C(F)(F)F)s1)C(=O)O	160280688	DULLACYGUBNKRZ-UHFFFAOYSA-N	297.302	2.860	0	50	CFAA	
Cc1c[nH]nc1CN[C@H]1c2ccccc2CC12CCOCC2	289984199	ZYJFYQFLJDJVTL-KRWDZBQOSA-N	297.402	2.902	0	50	CFAA	
CC[C@@H](NC(=O)N1CCn2cncc2C1)c1cccs1	334988801	UWOYCLWMNPCBSE-GFCCVEGCSA-N	290.392	2.621	0	50	CFAA	
CSC[C@H](C)NC(=O)N[C@H](C)c1ccsc1	619758719	BRWBAZYDSNVWDG-DTWKUNHWSA-N	258.412	2.860	0	50	CFAA	
CCOC(=O)c1csc(CN(C)C[C@@H](C)CC)n1	292790385	ZSFSVNIOYCKVMA-JTQLQIEISA-N	270.398	2.798	0	50	CFAA	
Nc1nc(Cl)c2c(Br)cccc2n1	238591389	FEZIOUDFESBIGI-UHFFFAOYSA-N	258.506	2.628	0	50	CFAA	
O=C(O)[C@@H](c1cc2ccccc2o1)N1CCSCC1	95360494	PQTXMGHEQVANSF-CYBMUJFWSA-N	277.345	2.607	0	50	CFAA	
COCc1cc(NCCn2c(C)cc3ccccc32)ncn1	91679503	DUJNVGZPVJKDSD-UHFFFAOYSA-N	296.374	2.998	0	50	CFAA	
CCn1cncc1CN(C)[C@@H](C)Cc1ccccc1OC	244734660	NJQBJCKHGOCCRQ-AWEZNQCLSA-N	287.407	2.975	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H]2CCOc3ccccc32)C[C@@H](C)S1	608151320	KDWLSKVBJQREMR-BZPMIXESSA-N	291.416	2.905	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1[C@H]2C(F)(F)F	263619752	UZKCQCJKIGOIRS-FXQIFTODSA-N	251.248	2.804	0	50	CFAA	
C[C@@H](NC(=O)CN1CCCC[C@H]1C)c1cccs1	245382099	HAORNFIYIXZFPZ-VXGBXAGGSA-N	266.410	2.800	0	50	CFAA	
CC(C)(C)OC(=O)NC12CC(C(F)(F)F)(C1)C2	1565504725	MJXGZVICBLUSGW-UHFFFAOYSA-N	251.248	2.996	0	50	CFAA	
CCN1C[C@@H](C(=O)N2CCC[C@@H](C(C)(C)C)CC2)CC1=O	170629053	ZFMBPWVHCPMGTM-UONOGXRCSA-N	294.439	2.530	0	50	CFAA	
C[C@@H]1CSCCN(C(=O)Nc2ccc(Cl)nc2)C1	192207355	JTIIGRAXOOURTM-VIFPVBQESA-N	285.800	2.952	0	50	CFAA	
CO[C@H](C(=O)Nc1ccc2nccnc2c1)c1ccccc1	194045666	HJHYEPWQMSSIAZ-INIZCTEOSA-N	293.326	2.956	0	50	CFAA	
CCc1cc(NC(=O)c2cnc3[nH]c(O)nc3c2)ccc1C	565451444	QTNBZIBUJCNKHV-UHFFFAOYSA-N	296.330	2.787	0	50	CFAA	
CC(C)[C@H](C)NC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	195544193	FTIIMADQRZQDHQ-RJQUXWJSSA-N	279.424	2.869	0	50	CFAA	
c1coc(C2CCN(Cc3noc4c3CCCC4)CC2)n1	585576697	BXBSDCXPJDJXPA-UHFFFAOYSA-N	287.363	2.921	0	50	CFAA	
C[C@@H](C(=O)Nc1cc(C(F)(F)F)[nH]n1)c1ccncc1	1646332648	KRKGAQFTTFOFCM-SSDOTTSWSA-N	284.241	2.566	0	50	CFAA	
CCc1cc(N2CC[C@H]3CCCC[C@H]3C2)n2ncnc2n1	1649689847	MAZNVRNULLJQBQ-OLZOCXBDSA-N	285.395	2.703	0	50	CFAA	
O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1ccoc1	1857706544	KQUDOCPXDAFBAU-JTQLQIEISA-N	270.210	2.708	0	50	CFAA	
COc1ccc(-c2cnc3cc(F)ccc3c2)nn1	1857713964	ZLLPSUCPKCTPGG-UHFFFAOYSA-N	255.252	2.840	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CNC[C@@H](C)O)o1	225391737	CFMSXYMUNFVNFM-SNVBAGLBSA-N	263.312	2.865	0	50	CFAA	
CC(C)(C)OC(=O)CCNC(=O)OCc1ccccc1	6563366	RLEOEDXSMUQCMZ-UHFFFAOYSA-N	279.336	2.645	0	50	CFAA	in-vitro
CC(C)N1C[C@H](CN(C)CCc2ccccc2)CCC1=O	1772807669	QXNJIKXFPKGBJO-KRWDZBQOSA-N	288.435	2.808	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)[C@@H]2CCCN(CCO)C2)cc1	11879367	ALCNIPUIUOWWPW-OAHLLOKOSA-N	289.419	2.871	0	50	CFAA	
CC(=O)NCCOc1cccc(Oc2ccccc2)c1	16321096	SYLHXDKIUCLPKM-UHFFFAOYSA-N	271.316	2.994	0	50	CFAA	
CCCn1ncc2[nH]c(-c3ccc(OC)c(F)c3)nc21	19720427	XIYIVSYCOPQHMW-UHFFFAOYSA-N	274.299	2.984	0	50	CFAA	
CCCCc1ccc(NC(=O)N[C@@H]2CCOC2)cc1	159286873	XANORPPMWJEJCY-CQSZACIVSA-N	262.353	2.940	0	50	CFAA	
c1cncc([C@H]2CN(c3cnc4ccccc4n3)CCO2)c1	1857675435	XWOAOPKRJRCCJU-MRXNPFEDSA-N	292.342	2.603	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	307304	BXMZZSHWSMMCFA-RYUDHWBXSA-N	289.331	2.691	0	50	CFAA	
CC[C@H]1CN(c2ccc(S(=O)(=O)CC)cc2)CCS1	225519898	PFAXIZJAOJPPHH-ZDUSSCGKSA-N	299.461	2.812	0	50	CFAA	
Cc1nc([C@H]2CCCN(C(=O)c3ccoc3Cl)C2)no1	365049814	BLCFPSFJEOSYDN-VIFPVBQESA-N	295.726	2.644	0	50	CFAA	
Cc1cccc(CN2CCC(Oc3cnccn3)CC2)c1	369672382	ZWPQDIWFCCKBJR-UHFFFAOYSA-N	283.375	2.828	0	50	CFAA	
CC(C)n1ccc(C(=O)N(C)[C@H](C)c2ccncc2)n1	265081911	VQFJIXCUDLBHNE-GFCCVEGCSA-N	272.352	2.692	0	50	CFAA	
CC(C)(C)OC[C@@H]1CCCN1C(=O)C[C@H]1CCCNCC1	928996598	XLKIXHDNFSOUPV-GJZGRUSLSA-N	296.455	2.572	0	50	CFAA	
OCCn1cc(N[C@@H]2C=CC3(CCCCC3)CC2)cn1	1875285524	PRSKWZRDUDJDMR-CQSZACIVSA-N	275.396	2.956	0	50	CFAA	
Cc1noc(Cc2ccc(NC(=O)[C@@H]3[C@H]4CCC[C@H]43)cc2)n1	885611950	ISHPEZPDGFZZHV-FOLVSLTJSA-N	297.358	2.953	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CC[C@@H](c2ccnn2C)C1	888094232	XOEMZAREGJRMNE-VXGBXAGGSA-N	276.409	2.611	0	50	CFAA	
CCN1CCC(Nc2ccc(OC)c(OC)c2)CC1	19908467	HBKVLFJIPPSYAF-UHFFFAOYSA-N	264.369	2.600	0	50	CFAA	
CCc1[nH]nc(Cl)c1CN[C@@H]1C[C@H]2CCC[C@@H]21	897957919	FDZGEIRYVANFOK-VDDIYKPWSA-N	253.777	2.904	0	50	CFAA	
C[C@@H](C(=O)O)C(=O)N(C)Cc1cccc2ccccc12	263537841	AQEXHCOHCMNOTQ-LLVKDONJSA-N	271.316	2.519	0	50	CFAA	
CCc1ccccc1C(=O)NC[C@H]1CC[C@H](CN)CC1	423663648	OPEZUCJXYAJFPO-HDJSIYSDSA-N	274.408	2.744	0	50	CFAA	
Cc1nc([C@H](C)Nc2ncnc3c(C)csc23)n[nH]1	343918828	JIYZDGRTSVXHTM-ZETCQYMHSA-N	274.353	2.599	0	50	CFAA	
COCCOCCN1CCC2(CCCCCC2)C1	368397752	PGHGCQJTODOOFT-UHFFFAOYSA-N	255.402	2.696	0	50	CFAA	
COc1ccc(NC(=O)CSc2ccccn2)cc1	41397	ZUUWEZGIUYLPJH-UHFFFAOYSA-N	274.345	2.821	0	50	CFAA	
CCSc1cnn(C2CCCCC2)c(=O)c1O	209363	MVUNMLTZFZOGCZ-UHFFFAOYSA-N	254.355	2.566	0	50	CFAA	
C[C@@H]1CCCN(C2CCN(Cc3ccccn3)CC2)C1	316420	BMXPXGQKTHPCSB-OAHLLOKOSA-N	273.424	2.778	0	50	CFAA	
Cc1ccnc(NS(=O)(=O)c2ccc(F)c(C)c2)c1	384747	DVCBETJCZNTNCY-UHFFFAOYSA-N	280.324	2.638	0	50	CFAA	
Cc1ccc(-c2nn(-c3ccccc3)cc2CO)o1	453714	GZDUSCXOYLJTSO-UHFFFAOYSA-N	254.289	2.933	0	50	CFAA	
COC(=O)c1ccc(COc2cccc(OC)c2)o1	465661	YDUHEIUDUWZDRF-UHFFFAOYSA-N	262.261	2.654	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)NCc1ccccn1	474335	LJECVXJJOZAAKS-OAHLLOKOSA-N	270.332	2.555	0	50	CFAA	
COc1ccccc1-n1cnc(N)c1C(=O)c1ccccc1	499522	LBIOJASITSLUJC-UHFFFAOYSA-N	293.326	2.694	0	50	CFAA	
O=Cc1cn(-c2ccc(F)cc2)nc1-c1cccnc1	732209	TZUKNDMCNFCOBC-UHFFFAOYSA-N	267.263	2.886	0	50	CFAA	
CCOC(=O)C(Cl)(Cl)P(=O)(OCC)OCC	2557080	PNIZABWIGNVQCB-UHFFFAOYSA-N	293.083	2.947	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)c1cnn(C)c1C	2764120	RKGAKPFNOFYESL-UHFFFAOYSA-N	279.727	2.643	0	50	CFAA	
COc1cc2c(cc1-c1ccc(C(=O)N(C)C)cc1)OCO2	2356159621	JPBXUOFQTANVLQ-UHFFFAOYSA-N	299.326	2.793	0	50	CFAA	
O=C(NCc1cccnc1)c1cc(-c2ccc(F)cc2)on1	3907608	LVPIQIMXXAPFFU-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
COc1cccc(OCCNC(=O)C2CCCCC2)c1	4615435	DZPKQBMLYMHPFT-UHFFFAOYSA-N	277.364	2.771	0	50	CFAA	
CCCCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1	4699277	KARIMRXLLJFIST-UHFFFAOYSA-N	284.400	2.550	0	50	CFAA	
Cc1ccccc1-c1nn2c(-c3cnccn3)nnc2s1	4785137	VSTNOQLCOGMAJN-UHFFFAOYSA-N	294.343	2.618	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)CNC(=O)C1CCCCC1	6425140	BLAIHBQTVUZGNO-UHFFFAOYSA-N	292.354	2.769	0	50	CFAA	
CCC(CC)NS(=O)(=O)c1cc(C)ccc1C	7375894	HBSDTOQBOHNMQV-UHFFFAOYSA-N	255.383	2.770	0	50	CFAA	
C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCO[C@@H](C(=O)O)C1	226450448	FHIOYIBMTSZDHE-SWLSCSKDSA-N	291.391	2.831	0	50	CFAA	
O=C1O[C@@H]2C=CC=C[C@H]2C(O)=C1Cc1ccccc1	109868855	OJHFUJGQLLLBMR-TZMCWYRMSA-N	254.285	2.709	0	50	CFAA	
CC(=O)c1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)cc1	20653571	JTFXMIRTEGZTLM-ZIAGYGMSSA-N	291.391	2.767	0	50	CFAA	
CCCCc1nc(CN2CCC[C@H](N3CCCC3)C2)c[nH]1	22913853	BPFOODCSZXZQPY-INIZCTEOSA-N	290.455	2.813	0	50	CFAA	
Cn1ccnc1-c1nccn1C[C@@H]1CCCN2CCCC[C@H]12	67713264	QYBMXIYAPIEMJQ-LSDHHAIUSA-N	299.422	2.548	0	50	CFAA	
C[C@H](N[C@H]1CCSC1)[C@H]1CCCN(C2CCC2)C1	252485894	BWUXZJWQECJIGD-IHRRRGAJSA-N	268.470	2.735	0	50	CFAA	
CCOC(=O)[C@H]1C[C@H]1c1ccc(-c2cnc[nH]2)cc1	219884538	SNWOQIWYHRRUOF-STQMWFEESA-N	256.305	2.743	0	50	CFAA	
CCOC(=O)C12CCCC(C(=O)OCC)(CC1)CC2	306145307	BAQLGTOAUSCULN-UHFFFAOYSA-N	268.353	2.843	0	50	CFAA	
CC(C)c1nc(CNC(=O)C2CC=CC2)cs1	76994839	YZQWCXKDEJAJCM-UHFFFAOYSA-N	250.367	2.849	0	50	CFAA	
CC[C@H](CO)n1cnc2sc3c(c2c1=O)CCCCC3	32597780	VCCNAPAYSKSWBG-SNVBAGLBSA-N	292.404	2.670	0	50	CFAA	
CCc1cc(N2C[C@H](C)O[C@H](C)C2)n2nc(C)c(C)c2n1	72431344	ARWOIFMNIVJFFB-PHIMTYICSA-N	288.395	2.522	0	50	CFAA	
O=C(c1cc(C2CC2)no1)N1CCC[C@@H]1C1CCOCC1	328653823	CKEUVHYDNINWDP-CQSZACIVSA-N	290.363	2.583	0	50	CFAA	
CC(C)n1nccc1CN1CCC[C@@H]1[C@H]1CCCC[C@H]1O	253395940	JIPCXHVPBWUUCX-BRWVUGGUSA-N	291.439	2.980	0	50	CFAA	
CC[C@](NC(=O)c1cccc(C)n1)(C(=O)O)c1ccccc1	362331972	DYPYQIYCXOVOKN-QGZVFWFLSA-N	298.342	2.510	0	50	CFAA	
CCN1C[C@H](CN(C)C[C@@H](C)c2ccccc2)CC1=O	32581007	LYWFJQXOQYQPTH-CABCVRRESA-N	274.408	2.590	0	50	CFAA	
CC1=CC[C@@H]2CN(c3cc(C(=O)NC4CC4)ccn3)C[C@@H]2C1	71735696	PLHHSYMINRWGJI-CABCVRRESA-N	297.402	2.766	0	50	CFAA	
Cc1occc1S[C@@H](C)c1nc(-c2nnc[nH]2)no1	131473090	CKPYSUZFPVLMRX-ZETCQYMHSA-N	277.309	2.609	0	50	CFAA	
Cc1ncc(C(=O)N[C@@H]2COc3ccccc32)c(C2CC2)n1	373996851	ATOSLFJXDWAPNT-CQSZACIVSA-N	295.342	2.526	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCC(OC2CCCC2)CC1	175990079	FSKJQHDRZOLBQW-UHFFFAOYSA-N	276.380	2.887	0	50	CFAA	
C[C@H](C(=O)O)C(=O)N1CCC[C@@H](C)c2ccccc21	263548070	IQWWLIRGSGFTHG-MNOVXSKESA-N	261.321	2.638	0	50	CFAA	
CN(C)c1cc(NC(=O)[C@H]2CCCc3ccccc32)ncn1	291383016	BKJBPFXCXFRPFM-AWEZNQCLSA-N	296.374	2.601	0	50	CFAA	
COCCN(C/C=C/c1ccccc1)C(=O)[C@H]1CC12CC2	426479638	DTDSNKGBJOEOOB-CDVVCGDMSA-N	285.387	2.975	0	50	CFAA	
C[C@H]1C[C@H](N)CCN1C(=O)[C@H](C)CCc1ccccc1F	237607058	QNMUBXFCLRYKOX-VNHYZAJKSA-N	292.398	2.733	0	50	CFAA	
Cc1nnc(N2CCC[C@@H](C(=O)c3cccs3)C2)o1	91745181	KIGKPTUMQTWLER-SNVBAGLBSA-N	277.349	2.539	0	50	CFAA	
CSC[C@@H]1CCCN(c2cc(C3CC3)ncn2)C1	95353280	QJUWYUHXHKXWHZ-LLVKDONJSA-N	263.410	2.933	0	50	CFAA	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N[C@H]2CCN3CCCC[C@@H]23)c1	248124870	ZUAHEXVYJBMJTO-XSLAGTTESA-N	298.430	2.842	0	50	CFAA	
C[C@@H](c1cnccn1)N1CCCN(Cc2ccccc2)CC1	184415532	HZNNPPJQYVIJOM-INIZCTEOSA-N	296.418	2.746	0	50	CFAA	
CN(C)C(=O)NCCc1ncc(C(F)(F)F)cc1Cl	263639820	KKDSMBSWIBSDAX-UHFFFAOYSA-N	295.692	2.568	0	50	CFAA	
Cc1ccc(C(=O)NCC[C@@H]2CCCN(C)C2)n1C(F)F	534578259	OVZKWKIIOCTHNY-LBPRGKRZSA-N	299.365	2.653	0	50	CFAA	
Cc1cccnc1[C@@H](NC(=O)Cc1cccnc1)C1CC1	299802444	MDCCKDPPUSYYIJ-KRWDZBQOSA-N	281.359	2.595	0	50	CFAA	
C[C@@H](CN1CCCC1)c1ncnn1CCc1ccccc1	822279785	LWWIADRSYPFUOF-HNNXBMFYSA-N	284.407	2.720	0	50	CFAA	
COc1nccnc1NCC1(c2ccccc2)CCOCC1	824853275	IHPHPWIHHWAVNI-UHFFFAOYSA-N	299.374	2.646	0	50	CFAA	
O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N1CC=CC1	585137084	HMRUMYCTXMEBJV-UWVGGRQHSA-N	262.275	2.689	0	50	CFAA	
COc1ccc([C@@H](NC2CCOCC2)c2ccncc2)cc1	584904111	GCWWFNYKEKVAPC-GOSISDBHSA-N	298.386	2.948	0	50	CFAA	
CC(C)=C1CC[C@@H](C)C[C@@H]1NC[C@@H](O)c1cnn(C)c1	585134878	NQIGMLJVFFLZCX-UHOFOFEASA-N	277.412	2.568	0	50	CFAA	
CCc1csc(CCNC2CSCCSC2)n1	584884187	KRCOOTRRQKQQNJ-UHFFFAOYSA-N	288.507	2.686	0	50	CFAA	
CCOC(C)(C)C(=O)NCc1c(C)ccc2ncccc12	670474336	UAAFAQOTXXLEBS-UHFFFAOYSA-N	286.375	2.975	0	50	CFAA	
CCC[C@]1(CO)CCCN(CCCn2cccc2)C1	670454388	GRNQAJQJFDDPNQ-INIZCTEOSA-N	264.413	2.753	0	50	CFAA	
OCc1cccc(CNC2CCC3(CCNCC3)CC2)c1	952977356	CBZJBODQDJOXJQ-UHFFFAOYSA-N	288.435	2.581	0	50	CFAA	
Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2	71772763	RKQFBOPLNMCUMU-UHFFFAOYSA-N	274.327	2.927	0	50	CFAA	in-vitro
C[C@H]1C[C@@H](C)CCN(CCNC(=O)OC(C)(C)C)C1	221673902	DQHSJIVPVKQOSD-STQMWFEESA-N	270.417	2.879	0	50	CFAA	
CC[C@@H]1CCN(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)[C@H]1C	170084462	DWAQBCRNLWHODD-NWDGAFQWSA-N	292.379	2.679	0	50	CFAA	
CCc1nnc(SCCOc2ccccc2F)[nH]1	170630053	CEPADUJQLXXHJX-UHFFFAOYSA-N	267.329	2.677	0	50	CFAA	
C[C@@H](O)CN[C@H](c1ccc(Br)s1)C1CC1	190570922	QMSAQMGNPWTHRL-HQJQHLMTSA-N	290.226	2.932	0	50	CFAA	
Clc1nc2[nH]ccc2c(=NCc2ccsc2)[nH]1	1875272207	YZCYLYWHEJFMFS-UHFFFAOYSA-N	264.741	2.707	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)c1	609559	LCVYOUBPEWAPMP-IINYFYTJSA-N	276.336	2.578	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1cc(O)ccc1N	1506426354	HBIGHLDCNLFZFJ-OAHLLOKOSA-N	285.347	2.593	0	50	CFAA	
O=C(C1CCC1)N1CCC(N2C[C@H]3CC=CC[C@H]3C2)CC1	1506421876	MZCZNBQZLWGUCV-IYBDPMFKSA-N	288.435	2.676	0	50	CFAA	
CCOC(=O)/C=C1/CCCN(C(=O)OC(C)(C)C)CC1	204199975	JWIXIYCYGVQYQI-QXMHVHEDSA-N	283.368	2.897	0	50	CFAA	
Cc1noc([C@H](C)N(C)C(=O)Cc2ccc(C)s2)n1	571580370	WWVSMQFPUCLSRL-VIFPVBQESA-N	279.365	2.510	0	50	CFAA	
COCCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	4784875	SZBOFGHOFKVITR-QMMMGPOBSA-N	292.162	2.523	0	50	CFAA	
CCOC(=O)c1c[nH]c2cc(Cl)c(C)cc2c1=O	16133876	BHMKLCVKDCEBRZ-UHFFFAOYSA-N	265.696	2.667	0	50	CFAA	
Cc1cc(C)c2c(O)c(CN3CCN(C)CC3)c(C)nc2c1	19793542	RRKQHSDOYPERGS-UHFFFAOYSA-N	299.418	2.613	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2c(C=O)cc3ccccc32)cc1	5653	HLEBZLRXCJWYNE-UHFFFAOYSA-N	299.351	2.999	0	50	CFAA	in-vitro
CC1(C)CC[C@H](CN2C[C@H](C(=N)O)[C@@H](C(F)(F)F)C2)O1	332665321	CNWNWRCFQPSTON-UTLUCORTSA-N	294.317	2.590	0	50	CFAA	
NC(=O)c1cc(N2CCC[C@H]2C2CCCCC2)ccn1	131687502	PKZBKCBZEQCFSQ-HNNXBMFYSA-N	273.380	2.730	0	50	CFAA	
O=C(O)c1cc(Cl)cc(NC(=O)c2cscn2)c1	147497828	YXZIMFJFGCVGOO-UHFFFAOYSA-N	282.708	2.747	0	50	CFAA	
CC(C)(C)c1ccc(NC(=O)c2cnc(C(=O)O)cn2)cc1	263254596	IDSXPRJCOVQRGF-UHFFFAOYSA-N	299.330	2.725	0	50	CFAA	
CCOC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1	2774553	WQLOVSVPJGCCIM-UHFFFAOYSA-N	299.326	2.767	0	50	CFAA	
CC1(C)Cc2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2O1	1875378676	IZQZXLPTZXGGSX-KBXCAEBGSA-N	273.376	2.873	0	50	CFAA	
O=C(NCc1ccncn1)c1ccc2ccsc2c1	1875307838	MQWWTAFAMODANJ-UHFFFAOYSA-N	269.329	2.621	0	50	CFAA	
OC1(C2CCN(c3ncc(C(F)(F)F)s3)CC2)CC1	651378951	LCNDRQCJMOFAJK-UHFFFAOYSA-N	292.326	2.903	0	50	CFAA	
CC(C)(C)c1cncc(OS(=O)(=O)C2CCC2)c1	2325782767	DQLHVKDOPUYGEE-UHFFFAOYSA-N	269.366	2.640	0	50	CFAA	
COc1cccc(Cn2ccnc2C[C@H](C)O)c1Cl	2325879667	CRJIDJAWJQNSJC-JTQLQIEISA-N	280.755	2.517	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1)c1cccs1	249340	IQFWIVSCRQOMHS-UHFFFAOYSA-N	257.311	2.688	0	50	CFAA	
COc1cccc(C(=O)N2CCn3c2nc2ccccc23)c1	264899	WZSQCKOIPXAJPX-UHFFFAOYSA-N	293.326	2.705	0	50	CFAA	
Cc1c(Cl)cccc1-n1nnnc1-c1ccco1	411274	LJSRWFUTWZYJCI-UHFFFAOYSA-N	260.684	2.884	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Cl)c1	448771	XKHZVWGSGZGLOH-RYUDHWBXSA-N	279.723	2.946	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1	580041	YBZZKVBOJWXVQC-OAHLLOKOSA-N	298.342	2.582	0	50	CFAA	
COc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1	758823	WRHCTESNRITHKF-UHFFFAOYSA-N	297.354	2.835	0	50	CFAA	
CC(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1	1056403	FIQDWTPGIIBGIX-UHFFFAOYSA-N	267.691	2.682	0	50	CFAA	
O=C1C(=O)N(Cc2ccc(F)cc2)c2ccccc21	1914809	PWIMVFQGGOJPDL-UHFFFAOYSA-N	255.248	2.555	0	50	CFAA	
COc1cc(C=O)ccc1OCc1c(C)noc1C	3356967	KRSBKCIZARFCOA-UHFFFAOYSA-N	261.277	2.692	0	50	CFAA	
Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1	3412274	JGFHGPJNFQSULA-UHFFFAOYSA-N	263.322	2.571	0	50	CFAA	
Cc1ccc(NC(=O)CCn2nc(C)cc2C)cc1	4923819	GOQUGCPWMDCRSB-UHFFFAOYSA-N	257.337	2.837	0	50	CFAA	
CC(C)C(=O)c1cn(CC(=O)NC2CC2)c2ccccc12	6364217	BOEXKUZOMVJCGG-UHFFFAOYSA-N	284.359	2.759	0	50	CFAA	
O=C(NCCc1ccccc1)c1cc(-c2cccnc2)on1	6785649	NZJACLHTDFILBB-UHFFFAOYSA-N	293.326	2.709	0	50	CFAA	
COC(=O)c1sc2c(cnc3ccccc32)c1N	53994721	PVBDRKDTNBVYPT-UHFFFAOYSA-N	258.302	2.818	0	50	CFAA	
Cc1ccc(NS(=O)(=O)N2CCC(C)CC2)c(C)c1	8844846	GTZKEBCXPWYSAI-UHFFFAOYSA-N	282.409	2.692	0	50	CFAA	
Cc1cnc(C)c(-c2cccc(CN3CCOCC3)c2)n1	65505675	DQRCQDCIQJTZGV-UHFFFAOYSA-N	283.375	2.593	0	50	CFAA	
CCn1cc(C(=O)CSc2nnc[nH]2)c2ccccc21	10007825	AWKKRBFWEQPDGC-UHFFFAOYSA-N	286.360	2.754	0	50	CFAA	
C[C@@H]([C@@H]1Cc2ccccc2O1)N(C)C(=O)Nc1ccncc1	135154349	FKWGYVQNEUUREI-LRDDRELGSA-N	297.358	2.938	0	50	CFAA	
C[C@@H](CC(C)(C)O)NCCCc1nc2ccccc2n1C	65499205	NMZGLTSFYBAVEL-ZDUSSCGKSA-N	289.423	2.645	0	50	CFAA	
O=C(N[C@@H](CO)Cc1ccccc1)c1ccc(Cl)cc1	3623325	RFMBCABMTXUHPB-OAHLLOKOSA-N	289.762	2.673	0	50	CFAA	
C[C@@H](NC(=O)N1CCOCC1)c1ccc2c(c1)CCCC2	27336959	NBKGYXROUIGRBQ-CYBMUJFWSA-N	288.391	2.668	0	50	CFAA	
O=C(O)c1cccnc1CN1CCCC[C@H]1c1cccnc1	65526237	ITLNKHSQDDPVRA-INIZCTEOSA-N	297.358	2.902	0	50	CFAA	
NC(=O)Cn1ccc(-c2cccc(-c3ccsc3)c2)n1	20514479	DAOMMCYABGVHMH-UHFFFAOYSA-N	283.356	2.764	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NC1CCN(C2CCCC2)CC1	126727229	NOEXGNGDKIWVJD-CQSZACIVSA-N	264.413	2.556	0	50	CFAA	
CN(C)c1ccc(Cl)cc1NC(=O)CCCC(=O)O	37494207	LVRYSHKOJQQUGK-UHFFFAOYSA-N	284.743	2.599	0	50	CFAA	
Cc1ncsc1CCN(C)C(=O)c1ccoc1C	216488875	UMHRKGDJDMJLGK-UHFFFAOYSA-N	264.350	2.668	0	50	CFAA	
Cc1csc(=O)n1Cc1nc2cc(Cl)ccc2n1C	172067833	YTKIMQSZJGNOLW-UHFFFAOYSA-N	293.779	2.807	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1ccncc1Cl	73054480	BIKRKFWPOGKPOR-QMMMGPOBSA-N	292.770	2.576	0	50	CFAA	
C[C@H]1CCCN1C(=O)COc1ccc2c(c1)CCC2	173163467	OFFHUURHBJYGQC-LBPRGKRZSA-N	259.349	2.565	0	50	CFAA	
CC(C)(C)NC(=O)N1CC2(CCC2)[C@H]1[C@H]1CCCO1	334681059	CBKDZHLVVUNQBI-VXGBXAGGSA-N	266.385	2.528	0	50	CFAA	
Cc1nccc(N2CCCC[C@H]2c2n[nH]c(C(C)C)n2)n1	289665700	MDFAGVQWYDGDOK-LBPRGKRZSA-N	286.383	2.758	0	50	CFAA	
CC1(CN2CCCC3(CCNCC3)CC2)CCOCC1	426550451	NIVMNXFIXYDYCZ-UHFFFAOYSA-N	280.456	2.659	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H]2c2cccnc2)n(C)n1	82100124	NOYHVYPYFFOJEV-HNNXBMFYSA-N	298.390	2.745	0	50	CFAA	
C[C@@H]1CCC[C@@]1(NC(=O)OCc1ccccc1)C(=O)O	86678899	JSJFHZPSIOJTPE-ABAIWWIYSA-N	277.320	2.556	0	50	CFAA	
COc1ccc(-c2ccc(N(C)C)nc2)c(OC)c1OC	426421874	NEXQNUIGJCPFAA-UHFFFAOYSA-N	288.347	2.840	0	50	CFAA	
CCO[C@H]1C[C@@H](N(C)CCC(=O)O)C12CCCCC2	236950796	MWETXIBFUUKWRJ-OLZOCXBDSA-N	269.385	2.521	0	50	CFAA	
Cc1cn2c(-c3ccc(S(C)(=O)=O)cc3)cccc2n1	426505866	RPXGDASTFOERHW-UHFFFAOYSA-N	286.356	2.713	0	50	CFAA	
COC(=O)c1sc(Br)nc1C(F)(F)F	95830490	CJKJQYOCLDGPOB-UHFFFAOYSA-N	290.060	2.711	0	50	CFAA	
CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C(=O)O)[C@H]1C(=O)O	239433585	YBNXSKCLVOXLPW-QCNOEVLYSA-N	252.310	2.566	0	50	CFAA	biogenic
O=C(CCCc1cn[nH]c1)NCc1ccc(Cl)s1	97259228	FCXVQNANPCVWKI-UHFFFAOYSA-N	283.784	2.764	0	50	CFAA	
C[C@@H]1C[C@H]1[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1	246136024	JYJHSLUYZXXUPP-FXAINCCUSA-N	273.785	2.586	0	50	CFAA	
CC(C)CC1(CNC(=O)N(C)Cc2ncc[nH]2)CCC1	534587800	WJIIICWEOADXAW-UHFFFAOYSA-N	278.400	2.768	0	50	CFAA	
CN(CCCC1CCCC1)CC[C@H]1CCS(=O)(=O)C1	823693042	HFMWSQSTVHMTPT-HNNXBMFYSA-N	287.469	2.713	0	50	CFAA	
CCCN(Cc1ccccc1F)C(=O)c1ncc[nH]1	666095977	BARXAEMOFSGZKL-UHFFFAOYSA-N	261.300	2.601	0	50	CFAA	
CC(C)(C)OC(=O)NCC1CC(NC2CCCC2)C1	585135775	BCEMMSRGDVRECT-UHFFFAOYSA-N	268.401	2.822	0	50	CFAA	
O=C(N[C@@H]1CC=CCC1)[C@@H]1CCCCN1Cc1cccnc1	195530528	YYZYOMGPPKSSSN-SJORKVTESA-N	299.418	2.661	0	50	CFAA	
C[C@H](C(F)F)S(=O)(=O)N[C@H]1CCCc2ccccc21	1615623243	JEGSAKXCAQWAEU-SKDRFNHKSA-N	289.347	2.637	0	50	CFAA	
Cc1c(F)cccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	620308	POGRGRXDFQZCOA-WDEREUQCSA-N	279.311	2.964	0	50	CFAA	
CCN1/C(=C2\OC(=S)N(C)C2=O)Sc2ccccc21	285391	LXBUTQPCVUNXDA-ZRDIBKRKSA-N	292.385	2.561	0	50	CFAA	
Cc1cc(C)n(C2CN([C@@H]3CCN(c4ccccc4)C3)C2)n1	1506399503	HAAQJKRZSVTMMJ-QGZVFWFLSA-N	296.418	2.636	0	50	CFAA	
CCn1ncc(NC(=O)N[C@H](C)C2CC2)c1C(F)(F)F	439893072	VRPYCWFSUJZYJJ-SSDOTTSWSA-N	290.289	2.842	0	50	CFAA	
Cc1nc(-c2ccncc2)ncc1[C@H](C)NC1CCOCC1	12584839	YJUWPTONQIYXFR-LBPRGKRZSA-N	298.390	2.677	0	50	CFAA	
CCCS(=O)(=O)c1ccccc1C(=O)NC1CCCC1	12865362	SUCDEFJCFCTQKU-UHFFFAOYSA-N	295.404	2.543	0	50	CFAA	
CC[C@H](C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1	15919514	VSOQEZYVFSTVEH-JTQLQIEISA-N	290.388	2.957	0	50	CFAA	aggregator
COc1ccccc1NS(=O)(=O)Cc1ccccc1C	16578265	JJSQKNZBOOQMDS-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12	18847034	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	in-man,metabolite
c1cncc(-c2noc(-c3ccc(-c4ncn[nH]4)cc3)n2)c1	19147978	IMHKTYCXXKTEOM-UHFFFAOYSA-N	290.286	2.584	0	50	CFAA	
Cc1ccccc1CNC(=O)c1n[nH]c2c1C[C@@H](C)O[C@H]2C	1857529352	XERFXVVJIWZFKT-NEPJUHHUSA-N	299.374	2.670	0	50	CFAA	
CO[C@H]1COC[C@@H]1n1ccnc1-c1nc(C(C)C)cs1	1857672654	VWTNXKWBKIZRFG-RYUDHWBXSA-N	293.392	2.716	0	50	CFAA	
CS[C@@H]1CC[C@H](NC(=O)NCC[C@H]2CCCCO2)C1	245316738	KMGDYFVRZVYAJB-YNEHKIRRSA-N	286.441	2.529	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@@H]1CO)c1ccc2ccccc2c1	153932077	DMOVXRKYZMNEPQ-CXAGYDPISA-N	283.371	2.927	0	50	CFAA	
CC(C)c1ccccc1COC(=O)[C@H]1CCCC(=O)N1C	909499084	URVQYAJCISSOMM-OAHLLOKOSA-N	289.375	2.864	0	50	CFAA	
CC1(C)Cc2n[nH]cc2CN(C(=O)N[C@@H]2CC=CCC2)C1	952890930	NWBXVBGYZKARHG-CYBMUJFWSA-N	288.395	2.612	0	50	CFAA	
Cc1ncccc1-c1noc(C[C@](C)(O)c2ccccc2)n1	952845565	AKEYNGYYYXEIED-KRWDZBQOSA-N	295.342	2.890	0	50	CFAA	
Cc1nc([C@H]2CCCN2Cc2ccc(F)cn2)[nH]c1C	952992764	CHTNIZDSKANNIZ-CQSZACIVSA-N	274.343	2.898	0	50	CFAA	
CC[C@@H](NCCC1CCN(C)CC1)c1cccc(OC)n1	888098538	KGWRDVUYCYBNDJ-OAHLLOKOSA-N	291.439	2.863	0	50	CFAA	
COc1ccc(-c2noc(CN3CC[C@H](C)C3)n2)cc1	263651960	BSBBESYMQJIKKR-NSHDSACASA-N	273.336	2.587	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc3c(c2)CCCC3)CCC1=O	186564225	VBJUGQSPZQZTQN-GFCCVEGCSA-N	271.360	2.617	0	50	CFAA	
CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)cc2)c1	1433577463	MHOWYPBWSQLANO-UHFFFAOYSA-N	276.723	2.508	0	50	CFAA	
Cc1sc(NC(=O)c2cccs2)c(C(N)=O)c1C	35583	OTIUGBVMROZGTK-UHFFFAOYSA-N	280.374	2.778	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1	29421	KAGLVTRCHVNGDG-UHFFFAOYSA-N	267.394	2.996	0	50	CFAA	
COC(=O)c1ccc(NC(=S)N2CCCCC2)cc1	134244	FXZHNZFSHVMNOQ-UHFFFAOYSA-N	278.377	2.656	0	50	CFAA	
Cc1ccc(NC(=O)CSc2nnc3ccccn23)cc1	465513	DTSJXGGDUOORKP-UHFFFAOYSA-N	298.371	2.769	0	50	CFAA	
O=C(O)CCS(=O)(=O)c1ccc(-c2ccccc2)cc1	469968	OUCMSPRRFDRFMR-UHFFFAOYSA-N	290.340	2.602	0	50	CFAA	
Cc1ccc(CNC(=O)COc2ccccc2C)cc1	2983081	RNGIMEUQEKLSHB-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
CCCC[C@@H](CC)CNC1=NS(=O)(=O)c2ccccc21	3097555	JWGKIRWGXSUOFR-GFCCVEGCSA-N	294.420	2.942	0	50	CFAA	
C/C=C(\C)CN1CCN(c2cccc(OC)c2)CC1	4980281	OGNYXPSJTLRBHU-LNKIKWGQSA-N	260.381	2.783	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2ccccc2OC)c1	8705653	CDIBBOVMRVCHFY-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
CCOc1ccccc1C(=S)NC[C@H]1CCCO1	9188253	BABHJFCJWYOTML-LLVKDONJSA-N	265.378	2.529	0	50	CFAA	
CCCCN(Cc1ccsc1)C(=O)Cc1c[nH]cn1	55227994	WVHRBKKPMSKTCW-UHFFFAOYSA-N	277.393	2.843	0	50	CFAA	
CCN1CCN(Cc2ccc(Br)cc2)CC1	22454577	DVDSQDKGMVJNFO-UHFFFAOYSA-N	283.213	2.587	0	50	CFAA	
C[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(F)cc1	20400137	UHCASXFVLRDYPW-VIFPVBQESA-N	292.335	2.644	0	50	CFAA	
Clc1ccc(-n2ccnc2-c2cccnc2)nc1	65435256	GLZSKTCKBAFAMF-UHFFFAOYSA-N	256.696	2.983	0	50	CFAA	
CC(=O)c1cccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c1	20639231	BOTQWJXDDAYMGN-KBPBESRZSA-N	291.391	2.767	0	50	CFAA	
CN(C)CCNc1ccc(-c2ccc(Cl)cc2)nn1	20719190	KGTUXISJTDVVTK-UHFFFAOYSA-N	276.771	2.771	0	50	CFAA	
CCC1=NO[C@H](CNCc2nc3ccc(C)c(C)c3[nH]2)C1	67713596	RIPGGGAQJIDESC-ZDUSSCGKSA-N	286.379	2.824	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1ccc2nonc2c1	65496760	ZYVWBXJYUCMOTF-SNVBAGLBSA-N	263.341	2.516	0	50	CFAA	
Cc1cc(C)nc(N2C[C@@H](O)C[C@H]2c2cccc(F)c2)n1	253417065	LPLXHZMRFSSITA-GJZGRUSLSA-N	287.338	2.545	0	50	CFAA	
CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1	57261	STJMRWALKKWQGH-JTQLQIEISA-N	277.195	2.997	0	50	CFAA	biogenic,world
O=C(O)c1cnn2c(C(F)F)cc(-c3ccco3)nc12	2770757	QXCFBHZFTIRVKW-UHFFFAOYSA-N	279.202	2.625	0	50	CFAA	
Cn1cnnc1-c1ccc(NCc2ccsc2)nc1	124016476	WHROEGMEQWUWKE-UHFFFAOYSA-N	271.349	2.551	0	50	CFAA	
COCC(=O)Nc1cccc(-c2cccc3ccnn23)c1	72145217	UWKPIKVUILUPGY-UHFFFAOYSA-N	281.315	2.586	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H]1Cc2cc(F)ccc2O1	126726072	BTGHELIGADIJOF-AWEZNQCLSA-N	257.264	2.768	0	50	CFAA	
CCO[C@H](CC(=O)N1CCCc2n[nH]cc21)C1=CCCC1	333279777	JHXGPYGEYDDCBR-OAHLLOKOSA-N	289.379	2.594	0	50	CFAA	
Oc1cccc([C@@H](O)CNc2nccc(C3CCCC3)n2)c1	71751856	XCUMBQCGYNRJQP-INIZCTEOSA-N	299.374	2.985	0	50	CFAA	
CN(Cc1cc(C2CC2)on1)C(=O)CCc1cccnc1	219136212	QXSUCHVUOOTVKZ-UHFFFAOYSA-N	285.347	2.538	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1cc(-c2ccccn2)no1	215376988	GCIOBRIIGNMHRJ-UHFFFAOYSA-N	298.346	2.973	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCc3c(Cl)cccc32)o1	237982969	FQUFMPKTWLRATF-UHFFFAOYSA-N	291.690	2.834	0	50	CFAA	
c1cnn(CCC2CCN(Cc3cscn3)CC2)c1	214954813	JOTKORJTUYGPGA-UHFFFAOYSA-N	276.409	2.642	0	50	CFAA	
CCCc1ccc(CN2CCC[C@]3(C2)CN(C)C(=O)O3)o1	215053859	UKZSHHSAYUDAIU-MRXNPFEDSA-N	292.379	2.649	0	50	CFAA	
CC(C)O[C@H]1C[C@@H](NC(=O)c2cccc(F)c2F)C1	457886700	QMJZGYWCDOSRIJ-AOOOYVTPSA-N	269.291	2.651	0	50	CFAA	
Cc1ccc2ncc(-c3c(C)nn(CC(N)=O)c3C)cc2c1	426528153	YFALMZHFZRVFPU-UHFFFAOYSA-N	294.358	2.509	0	50	CFAA	
C[S@](=O)c1cccc(NC(=O)c2c(O)cccc2F)c1	225398196	AIXDOTYYKZTWRJ-FQEVSTJZSA-N	293.319	2.521	0	50	CFAA	
C[C@H](C(=O)NCc1nccc2ccccc12)C1CCOCC1	179255223	LGXJINWJHCDIDS-ZDUSSCGKSA-N	298.386	2.914	0	50	CFAA	
CCn1c(C)nc2cc(C(=O)OC)cc(Br)c21	95496081	RMRHESPOOYBRBD-UHFFFAOYSA-N	297.152	2.914	0	50	CFAA	
CN(CCOc1cccc(Cl)c1)C(=O)[C@H]1CC12CC2	97492395	ITDKPZOJEZHXTE-CYBMUJFWSA-N	279.767	2.977	0	50	CFAA	
Cc1ccc(Cl)c(-c2cnn([C@@H](C)C(N)=O)c2)c1	96138986	CFZMRIJWAUJQSY-VIFPVBQESA-N	263.728	2.558	0	50	CFAA	
Cc1ccc(NC[C@H]2CCOc3ccccc3C2)nn1	95375351	FSTAYHRSVDMUAK-ZDUSSCGKSA-N	269.348	2.838	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)Cc1cnccn1	92591409	JXXKPJANXOZUDG-NSCUHMNNSA-N	257.312	2.761	0	50	CFAA	
Cc1ccc([C@@H](C)CCN(C)Cc2nnc(C)o2)o1	97729658	GALBFGYXEAYGLQ-JTQLQIEISA-N	263.341	2.905	0	50	CFAA	
O=C(N1CCC[C@H](CO)CC1)C1(Cc2ccccc2)CC1	294612433	QRGCVEXPMDVTDC-INIZCTEOSA-N	287.403	2.630	0	50	CFAA	
O=C(NCCCc1ccccc1)N1CCCC[C@H]1CCO	244401205	YKLHWQIAYRPSGP-INIZCTEOSA-N	290.407	2.566	0	50	CFAA	
O=C(Nc1ncc[nH]1)[C@@H](Cc1ccccc1)n1cccc1	253415132	ZSNYHXFEDORBBX-CQSZACIVSA-N	280.331	2.634	0	50	CFAA	
C[C@@H](CCO)NCC1(c2ccccc2F)CCCC1	534655246	RZHOGRIUYWFMLO-ZDUSSCGKSA-N	265.372	2.998	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N)n1	534578880	CJMLEISSHGEYEI-DDFAGTSDSA-N	285.313	2.582	0	50	CFAA	
N[C@H]1CCC[C@@H](c2ncnn2CCc2ccccc2)C1	827541540	LDFADNXDRSAEIG-CABCVRRESA-N	270.380	2.506	0	50	CFAA	
Cc1ccc([C@H](C)NS(=O)(=O)CC2CCCC2)cn1	825191331	ZHNUMYVUHVQOQX-LBPRGKRZSA-N	282.409	2.561	0	50	CFAA	
CCCc1cnc(C)nc1N1CC[C@@H](O)CC(C)(C)C1	670472043	IUMKINHNNXCOKM-CQSZACIVSA-N	277.412	2.725	0	50	CFAA	
Clc1ccc2c(I)c[nH]c2n1	44712804	DVGWFLBIDZEUSM-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
C=CC(=O)Nc1ccc2c(c1)N(CC(F)F)CCS2	1336702598	QBBJVLJBBBLFQG-UHFFFAOYSA-N	284.331	2.988	0	50	CFAA	
CCc1c(NC(=O)[C@@H]2CCCO2)cnn1-c1cccc(C)c1	170611749	UYAJTEXDIZBLHM-INIZCTEOSA-N	299.374	2.861	0	50	CFAA	
CCO[C@H]1C[C@H]1NC(=O)CCCOc1ccc(Cl)cc1	170614974	KGKOISARDCIUNU-KGLIPLIRSA-N	297.782	2.793	0	50	CFAA	
C[C@@]1(NC(=O)Nc2nc3c(s2)CCCCC3)CCOC1	270023798	FXNXMCVJBIPMKN-CQSZACIVSA-N	295.408	2.713	0	50	CFAA	
c1csc(CCN[C@H]2CCOC3(CCOCC3)C2)c1	77356032	BHCUVBBKIVLEPN-ZDUSSCGKSA-N	281.421	2.608	0	50	CFAA	
CC[C@H](C)CC(=O)N1CCSC2(CCOCC2)C1	190344246	SSVROYPBGQTOJO-LBPRGKRZSA-N	271.426	2.547	0	50	CFAA	
C[C@@]1(c2ccccc2)CN(C(=O)CC2CSC2)CCO1	585132483	XYMDCSZTTVNUCH-INIZCTEOSA-N	291.416	2.514	0	50	CFAA	
C[C@H](O)C[C@@H](C)CN[C@@H](c1ccccc1)C1(O)CCC1	1615548245	CFSIUBDFAITAIW-YCPHGPKFSA-N	277.408	2.639	0	50	CFAA	
COc1ccc(CN2CCCC[C@@H]2CCCO)c(F)c1	216347878	KDSVAEGMLLHKOO-CQSZACIVSA-N	281.371	2.961	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)c2ccncc2)cc1	6725916	JZPDQVMEXCQTIY-LLVKDONJSA-N	256.305	2.581	0	50	CFAA	
CC(C)N1C[C@@H](CN(C)Cc2ccc(F)cc2)CCC1=O	1772808519	SKJGBDYFANUFKO-OAHLLOKOSA-N	292.398	2.905	0	50	CFAA	
COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12	13124366	YSINCDVRUMTOPK-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic,in-vitro
CCCO[C@H]1CCCN(C[C@@H]2CCCCCN2C)C1	19884783	GRQMHXSSAHAFDW-HOTGVXAUSA-N	268.445	2.752	0	50	CFAA	
CN1C[C@H](Cn2ccnc2-c2cccc(Cl)c2)CC1=O	1857677548	HOPMENOKERBPAX-LLVKDONJSA-N	289.766	2.682	0	50	CFAA	
CC(C)Cc1ccccc1CNC(=O)[C@]1(C)CCNC1	638451945	ONWKMXQIPDXRBN-QGZVFWFLSA-N	274.408	2.501	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)N=O)cc1	4532607	ZXELPGWSCCGNDS-UHFFFAOYSA-N	290.344	2.867	0	50	CFAA	in-vitro
NCc1cc(-c2ccc(N3CCCC3)nc2)cs1	935618613	MAKKWXPIQVCQBW-UHFFFAOYSA-N	259.378	2.869	0	50	CFAA	
CC(F)(F)c1cccc(NC(=O)NC2CC(C(=O)O)C2)c1	871656689	UJQNKURCWSXOPZ-UHFFFAOYSA-N	298.289	2.783	0	50	CFAA	
Fc1ccc(Cl)cc1OC[C@@H]1C[N@@]1CC1CC1	1875378722	JINAORABVKWDEB-MEDUHNTESA-N	255.720	2.952	0	50	CFAA	
Cc1oc(-c2cccs2)nc1CN1CCC(O)CC1	19745540	LHWHUCABUPJICV-UHFFFAOYSA-N	278.377	2.668	0	50	CFAA	
O[C@H]1C[C@](CNc2ncc(Cl)cn2)(c2ccccc2)C1	895595076	JOPNZERKSJWLTG-CTYIDZIISA-N	289.766	2.635	0	50	CFAA	
NC(=O)CCc1ccc(Nc2ncnc3ccccc23)cc1	1318226699	XCDGBMCLHPVLCX-UHFFFAOYSA-N	292.342	2.791	0	50	CFAA	
O=C(O)c1ccc(CN2CCO[C@@H](c3ccsc3)C2)o1	563281372	CWUNXKCECBTADH-CYBMUJFWSA-N	293.344	2.613	0	50	CFAA	
c1cc2c(cc1-c1ccc3c(c1)OCCO3)CNCC2	67650731	AAWGPMGVMUBKOR-UHFFFAOYSA-N	267.328	2.771	0	50	CFAA	
CC[C@@](C)(CN=c1[nH]cncc1-c1ccccc1)[C@H](C)O	2325722915	SKJIXSKWLCURMS-GUYCJALGSA-N	285.391	2.775	0	50	CFAA	
O=C(Cc1ccccc1)NC[C@@H]1OCCc2ccccc21	82473	LRKILKISFARFOI-KRWDZBQOSA-N	281.355	2.659	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1	268269	VVQVAITWBISSQB-KBPBESRZSA-N	273.332	2.909	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2	363692	ZEICHSADXOMAEL-LLVKDONJSA-N	285.299	2.821	0	50	CFAA	
CSc1ncc(Br)c(SC)n1	1678988	UTPGGEJUFJYLHN-UHFFFAOYSA-N	251.174	2.683	0	50	CFAA	
Cc1ccc(C(=O)NCC(=O)Nc2ccccc2C)cc1	2870753	YXELHLGHYXXXSM-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
N=C1NC(=O)/C(=C\c2cccc(Br)c2)S1	3899279	PQRKHWKAFBFOGU-VMPITWQZSA-N	283.150	2.588	0	50	CFAA	
OC/C=C/COc1ncc(C(F)(F)F)cc1Cl	4253899	RMRTZBMWEGBFSV-OWOJBTEDSA-N	267.634	2.681	0	50	CFAA	
CCSc1nnc(NC(=O)Cc2cccs2)s1	6168113	IFNLZBDENSCDMK-UHFFFAOYSA-N	285.419	2.893	0	50	CFAA	
COc1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1	6715752	BIVSRCTYCJQQOB-NSHDSACASA-N	256.305	2.581	0	50	CFAA	
CC(=O)Nc1nnc(C[C@@H](C)c2ccccc2)s1	9614692	IGVKXUPHJODVKU-SECBINFHSA-N	261.350	2.843	0	50	CFAA	
Cc1noc(C)c1CC(=O)N[C@@H](C)CCc1ccccc1	25011786	QBFMXPZYGAUYAM-LBPRGKRZSA-N	286.375	2.971	0	50	CFAA	
c1ccc(-c2noc(-c3ccccc3-n3cccn3)n2)nc1	345627690	AOHFOBVVBHZPPQ-UHFFFAOYSA-N	289.298	2.984	0	50	CFAA	
C[C@H]1CN(Cc2nccs2)c2ccccc2NC1=O	135203054	PKBQHUQZVXGDHN-JTQLQIEISA-N	273.361	2.738	0	50	CFAA	
Cc1nnsc1CNC(=O)C[C@H]1CCc2ccccc21	65387967	VRVPOWLHZNOVRV-GFCCVEGCSA-N	287.388	2.583	0	50	CFAA	
Cc1nc[nH]c1-c1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1	67834200	DYDJKSGOPRYADV-UHFFFAOYSA-N	297.362	2.557	0	50	CFAA	
CN1CCN(CCCCOc2ccc3c(c2)CCC3)CC1	20653143	CLNJHBKKHZTXKJ-UHFFFAOYSA-N	288.435	2.582	0	50	CFAA	
C1CCc2[nH]nc(CNC3CSCCSC3)c2CC1	67695153	GOHAMLGBTSEEJW-UHFFFAOYSA-N	297.493	2.617	0	50	CFAA	
CCc1ccc(CC(=O)N2CC(=O)Nc3ccccc32)cc1	21009883	PTVQVYFWWHVBIK-UHFFFAOYSA-N	294.354	2.777	0	50	CFAA	
CC(C)(C)OC(=O)NCc1nc(-c2ccc(F)cc2)n[nH]1	62719820	NKIAMAJXPQHWEN-UHFFFAOYSA-N	292.314	2.636	0	50	CFAA	
CCOC(=O)COc1ccc2ccccc2c1C=O	170139	SZSNBKWESSADJV-UHFFFAOYSA-N	258.273	2.594	0	50	CFAA	
CC(C)(C)OC(=O)N(c1ccc(F)cc1)S(C)(=O)=O	1402043	ZBFOLSZOPMYLOP-UHFFFAOYSA-N	289.328	2.527	0	50	CFAA	
COC(=O)c1nc(-c2ncon2)sc1-c1ccccc1	328593608	NREVTZVACRBEFT-UHFFFAOYSA-N	287.300	2.647	0	50	CFAA	
Cc1cc(C(=O)O)n(-c2cccc(Br)c2)n1	76477380	VEQOPDHDCDATQX-UHFFFAOYSA-N	281.109	2.641	0	50	CFAA	
Clc1cccc2c1CCN(C[C@@H]1CCOC1)C2	215441392	NUYVLMPJSPEGBX-NSHDSACASA-N	251.757	2.735	0	50	CFAA	
Cc1cc(C)cc(Oc2ccc3nnc(S)n3n2)c1	71289431	WWUWXYRLFKMXFY-UHFFFAOYSA-N	272.333	2.822	0	50	CFAA	
Cc1ccc(CCC(=O)N[C@@H](C)Cc2cnccn2)cc1C	219668636	JGHNJULVNRLCHJ-HNNXBMFYSA-N	297.402	2.773	0	50	CFAA	
c1cc(N2CCCN(C3CCCCC3)CC2)ccn1	77470994	SWXWVQHOISKGST-UHFFFAOYSA-N	259.397	2.926	0	50	CFAA	
Cn1c(I)cnc1-c1ccccc1	216093164	ZWTHXNLBPBBYOT-UHFFFAOYSA-N	284.100	2.692	0	50	CFAA	
C[C@H]1CCN(C(=O)N(C)Cc2cccc(F)c2)C1	336882954	CKABUIFPOJOWSG-NSHDSACASA-N	250.317	2.719	0	50	CFAA	
Cc1ccc2ncnc(N3CCC[C@@H](CCO)C3)c2c1	606891681	BYTPYKJQCODQSM-ZDUSSCGKSA-N	271.364	2.537	0	50	CFAA	
O=C1NCc2c(NC(=O)N3CCC[C@H](C4CC4)C3)cccc21	288839479	NNCCSOJYUIKYFE-LBPRGKRZSA-N	299.374	2.584	0	50	CFAA	
O=C(Cc1c(F)cccc1F)NCCCOC1CCCC1	87210476	NPMLTVVGKAUWNK-UHFFFAOYSA-N	297.345	2.973	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2C(=O)Nc2cnns2)no1	95509875	ABNWNHRVAQEXQD-JTQLQIEISA-N	293.352	2.594	0	50	CFAA	
Cc1nc2c(N3CCc4sccc4C3)ncnc2o1	92062490	GKFRDXZCKVUSPA-UHFFFAOYSA-N	272.333	2.550	0	50	CFAA	
CCc1cc(NCc2nc(-c3ccccc3F)no2)ncn1	95388544	OAJYLIRPRVLOEC-UHFFFAOYSA-N	299.309	2.840	0	50	CFAA	
Cc1nccn1CCCn1c(C)cc(C(F)(F)F)cc1=O	95357699	FBMWZDMAKSAWCB-UHFFFAOYSA-N	299.296	2.771	0	50	CFAA	
Cc1nn(C)c2nc(N(C)Cc3cccc(O)c3)sc12	96164867	SFTYUVMSDNCPJA-UHFFFAOYSA-N	288.376	2.680	0	50	CFAA	
Cc1cccc(CN(C)Cc2cnc3ccccc3n2)n1	244574808	CRVBQHJMVDQVKL-UHFFFAOYSA-N	278.359	2.965	0	50	CFAA	
Cc1cccc(-c2noc(SCC(=O)NC(C)C)n2)c1	540883119	GOGCMZGFVYCWQK-UHFFFAOYSA-N	291.376	2.662	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CN(C)[C@H](C)c2ccncn2)c1	252500748	TUXXMFCDROXCHI-CQSZACIVSA-N	298.390	2.725	0	50	CFAA	
CCOC(=O)n1ncc2cc(Br)ccc21	394697781	VUEQZUIALMZBNQ-UHFFFAOYSA-N	269.098	2.803	0	50	CFAA	
OCC1(c2n[nH]c(Cc3c(Cl)cccc3Cl)n2)CC1	584890256	FRMOWNCMVMRPNQ-UHFFFAOYSA-N	298.173	2.726	0	50	CFAA	
CCCOCC(=O)NC1(CN2CCCCC2)CCCCC1	670466791	GWYGFRTVUIKRHM-UHFFFAOYSA-N	296.455	2.718	0	50	CFAA	
CS[C@@H]1CC[C@H](N[C@@H]2[C@@H]3CCO[C@H]3C23CCC3)C1	685939766	YNFCDEDDAJWDDE-MEBFFEOJSA-N	267.438	2.818	0	50	CFAA	
O[C@@H]1CCCC[C@H]1N1CCC[C@H](n2cnc3ccccc32)C1	685939706	FSRNLNFGTHULGV-BMGDILEWSA-N	299.418	2.977	0	50	CFAA	
O=C(C1CC=CC1)N(Cc1ccccn1)C[C@H]1CCCO1	952970953	COECKGYAXPNCKY-MRXNPFEDSA-N	286.375	2.555	0	50	CFAA	
Cc1cccc2c(O)c(C(=O)N3C[C@H]4[C@H](C3)C4(C)C)cnc12	185613103	ANPUDDDSOIOSEK-KBPBESRZSA-N	296.370	2.977	0	50	CFAA	
COC1(C)CCN(C(=O)NCc2ccc(F)c(F)c2)CC1	271841633	WBXZVMDADIAKKG-UHFFFAOYSA-N	298.333	2.675	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)Nc1ccc(OC)nc1C	277697540	QYXJAHOFVUANAP-AAEUAGOBSA-N	278.352	2.542	0	50	CFAA	
CC[C@@H]1OCCC[C@H]1C(=O)Nc1ccc(OC)nc1C	277697600	QYXJAHOFVUANAP-YPMHNXCESA-N	278.352	2.542	0	50	CFAA	
COc1ccc([C@@H](C)Nc2ncnc3[nH]ncc23)cc1F	170639135	BHLYRARHBOHUFL-MRVPVSSYSA-N	287.298	2.674	0	50	CFAA	
CCc1ncc(C(=O)N[C@H]2C[C@](C)(OC)C2(C)C)s1	170646599	DMCZNCBRWOXURK-HZMBPMFUSA-N	282.409	2.639	0	50	CFAA	
CN(Cc1ccns1)[C@@H]1CCCN(CC(C)(C)C)C1=O	583650822	CDBJUTITXKTIQH-CYBMUJFWSA-N	295.452	2.612	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@@H](C)N)C1)c1ccccc1F	585086651	NVMXPXCIVUVHSJ-GVZVPMNBSA-N	290.382	2.815	0	50	CFAA	
Nc1nc2ccccc2cc1C(=O)NC1CCCCC1	167131708	DNFFYUQFOXTDRT-UHFFFAOYSA-N	269.348	2.880	0	50	CFAA	
C[C@H]1CN(Cc2ncc(-c3ccccc3)o2)[C@@H](C)CO1	225216386	GQADUXGIWFGHJK-STQMWFEESA-N	272.348	2.951	0	50	CFAA	
CC(C)/C=C(\CN1C[C@@H]2CNC(=O)C[C@@H]2C1)c1ccccc1	1800408255	CMLCBGPKPUZHOX-NGLGELEOSA-N	298.430	2.794	0	50	CFAA	
CC(C)c1ccoc1C(=O)N(C)C[C@@H]1CCCN1C	421715976	ZIFOAGCGOUAJJG-LBPRGKRZSA-N	264.369	2.569	0	50	CFAA	
COc1c(OC(F)(F)F)ccc(N)c1Br	396054221	QNUPLSMSSGITSJ-UHFFFAOYSA-N	286.047	2.939	0	50	CFAA	
O=C(NCCCN1CCCC1)Nc1cccc(Cl)c1	14075530	DERJEJJUSYZBIP-UHFFFAOYSA-N	281.787	2.947	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)NC(C)(C)COCc2ccccc2)O1	225598153	PHJBLYFPCHNGET-HIFRSBDPSA-N	291.391	2.666	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNCc1cnn(C(C)(C)C)c1	328635487	UVUQLAXKCCISMB-HUUCEWRRSA-N	279.428	2.789	0	50	CFAA	
Cc1cc(CCCC(=O)N2CC[C@H](C(=O)O)C2)c(C)s1	237605154	UIGCSBNBHQDWEI-ZDUSSCGKSA-N	295.404	2.621	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)NC3(C(=O)O)CCC3)cc2c1	237899029	DOHXAYJWSRQRDN-UHFFFAOYSA-N	298.342	2.589	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)Cc1ccc(O)cc1	349490786	HOLBSRPMXGKBTR-UHFFFAOYSA-N	299.326	2.888	0	50	CFAA	
Cc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@@H]23)cc1C	20095305	PAHXNKGPLBSNRC-ZIAGYGMSSA-N	256.349	2.944	0	50	CFAA	
CCOC(=O)CC(=O)c1cc(F)c(F)c(Cl)c1F	22006763	LZMXLCPYJNRWNQ-UHFFFAOYSA-N	280.629	2.893	0	50	CFAA	in-vitro
C[C@H](CO)C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1	585090538	HGWXHTFHFNXFOF-BFJAYTPKSA-N	279.424	2.680	0	50	CFAA	
Cc1cc(=O)[nH]cc1C(=O)N1CCC[C@H]1c1ccccc1	164892222	RMKKXZCNQZWSNH-HNNXBMFYSA-N	282.343	2.661	0	50	CFAA	
C[C@@H](O)C1(NC(=O)c2ccnc3cc(Cl)ccc23)CC1	825678728	VJAJFHKWGCUXCX-SECBINFHSA-N	290.750	2.531	0	50	CFAA	
Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1C=O	1857784768	GRYYEDIHTPZOON-UHFFFAOYSA-N	264.321	2.836	0	50	CFAA	
C[C@H](NC[C@H](CCO)c1ccccc1)C1(Cl)CC1	863984628	XHQFIAHMTPVGGE-JSGCOSHPSA-N	267.800	2.902	0	50	CFAA	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc(C2CCC2)no1	952883711	XBRVKDWQLDSEAW-JTQLQIEISA-N	295.408	2.957	0	50	CFAA	
C[C@@H]1C[C@@H](CNC(=O)c2cc3sccc3cn2)CCO1	1875294170	CFDQXNCPHHFQFC-MNOVXSKESA-N	290.388	2.841	0	50	CFAA	
Cc1ccc2nc(C(=O)Nc3cccc([C@H](C)O)c3)cn2c1	1875319703	OJTCRUJWJGPYLH-LBPRGKRZSA-N	295.342	2.948	0	50	CFAA	
COc1ccc([C@@H](NC(=O)c2n[nH]cc2C)C2CCC2)cc1	885403083	QEUHFHVVAAEPJC-INIZCTEOSA-N	299.374	2.998	0	50	CFAA	
Cc1ccc(C)c(C(=O)NC[C@@H](C(=O)O)C2CCC2)c1	663149232	WTVOTOBTSVFPIK-CQSZACIVSA-N	275.348	2.534	0	50	CFAA	
NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2	27793	GSNWXJAEJBDJPG-UHFFFAOYSA-N	290.344	2.571	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1	466347	CGLIBIKJVWCTLO-UHFFFAOYSA-N	269.304	2.682	0	50	CFAA	
CC(=O)Oc1cc2c3c(c(=O)oc2cc1C)CCCC3	615041	OEJUQSZZJCDQIM-UHFFFAOYSA-N	272.300	2.906	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)Nc1ccon1	1055386	CQNJCNRKFYBTKC-UHFFFAOYSA-N	254.648	2.648	0	50	CFAA	
COC(=O)N[C@H](OCC(C)C)C(Cl)(Cl)Cl	2141139	SSEXCMLCYRJSNL-ZCFIWIBFSA-N	278.563	2.711	0	50	CFAA	
O=C(NCCCc1ccccc1)c1ccc2c(c1)OCO2	2773571	YRNWTRLNUBOAAB-UHFFFAOYSA-N	283.327	2.778	0	50	CFAA	
Brc1ccc(CN2CCSCC2)o1	3684231	UIMYQRXUNMODDU-UHFFFAOYSA-N	262.172	2.591	0	50	CFAA	
CCc1nc(C)cc(N2CCC[C@@H]2CN2CCCCC2)n1	225823407	QXKMDTBGWJLOJP-OAHLLOKOSA-N	288.439	2.802	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1nc(-c2ccc(F)cc2)cs1	100449996	GPMJSZVNBBMXLD-WAYWQWQTSA-N	292.291	2.529	0	50	CFAA	
CCN(CCOc1ccccc1F)C(=O)c1cccn1C	55041955	XXBKFRJVAHHWKF-UHFFFAOYSA-N	290.338	2.705	0	50	CFAA	
Cn1c(CNC(=O)c2cccn2C2CC2)nc2ccccc21	179983730	HDRZRKCHEKUFPO-UHFFFAOYSA-N	294.358	2.640	0	50	CFAA	
C[C@@H](Cc1cccs1)c1nc([C@@H]2CCOC2)no1	120521562	GVMHZWYIPBSFGF-VHSXEESVSA-N	264.350	2.981	0	50	CFAA	
C[C@@H]1CCCCN1[C@H](C)CNC(=S)NCc1ccco1	252452645	TUUOODZZSKLVRS-CHWSQXEVSA-N	295.452	2.507	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCC[C@@H]2c2cnn(C)c2)no1	121457651	YCIMDJAFFNOTJE-CYBMUJFWSA-N	288.351	2.509	0	50	CFAA	
C[C@H](Oc1c(Cl)cccc1Cl)C1=NCCN1	1266	KSMAGQUYOIHWFS-ZETCQYMHSA-N	259.136	2.762	0	50	CFAA	biogenic,world
C[C@@H]1CN(C=O)c2ccccc2N(Cc2ccccc2)C1=O	268919	PRVBTDXSWASBPB-CQSZACIVSA-N	294.354	2.832	0	50	CFAA	
Cc1occc1C(=O)n1nc(C(F)(F)F)cc1C	355972	VWANLKKVVBQPJP-UHFFFAOYSA-N	258.199	2.800	0	50	CFAA	
CC1=CCN(Cc2cnc(-c3ccccn3)nc2)CC1	215073294	ANVCCKHERUZKLG-UHFFFAOYSA-N	266.348	2.691	0	50	CFAA	
Cc1nc(NCc2ccco2)nc2c1C(=O)C[C@@H](C)C2	2215697	VRCGKXHJRXWIKQ-VIFPVBQESA-N	271.320	2.755	0	50	CFAA	
CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1	2560003	QUMDFJSXQJTNDA-AAEUAGOBSA-N	279.336	2.754	0	50	CFAA	biogenic,in-vitro
OC1=NC[C@]2(CCCN(c3ncnc4ccsc34)C2)C1	329374327	KZTFINGDRSVCHN-AWEZNQCLSA-N	288.376	2.638	0	50	CFAA	
O=C(Nc1ncc(C2CCNCC2)s1)C1[C@H]2CCC[C@H]12	262049041	MJZSKAYWIOMECR-QWRGUYRKSA-N	291.420	2.595	0	50	CFAA	
COC[C@@H]1CCN1Cc1csc(C(C)(C)C)n1	339284491	FXQYKDOGVZSZSR-NSHDSACASA-N	254.399	2.661	0	50	CFAA	
CN(C(=O)NCc1cnc(C2CC2)o1)C1CC(C)(C)C1	333867151	OKGJYOMWNZOPAT-UHFFFAOYSA-N	277.368	2.882	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@H]2COc3ccc(F)cc32)o1	334616010	WVPIKIDXNHAVBG-NSHDSACASA-N	290.294	2.548	0	50	CFAA	
CN(CCC1CCOCC1)C(=O)Cc1cc(F)cc(F)c1	222849717	YAFMQYGGBOTXJO-UHFFFAOYSA-N	297.345	2.782	0	50	CFAA	
CN1CCO[C@]1(C)c1ccc(Br)cc1	45028122	NFYFRCXCOSJROR-LLVKDONJSA-N	256.143	2.584	0	50	CFAA	
Cc1ccc2c(ccn2CCC(=O)Nc2nncs2)c1	40268465	QGSAKSNAWSOWBI-UHFFFAOYSA-N	286.360	2.830	0	50	CFAA	
Cc1cnn([C@H]2CCN(C(=O)CCC(C)(C)C)C2)c1	291018364	SGZJWNIYMKLXOY-ZDUSSCGKSA-N	263.385	2.791	0	50	CFAA	
O=C1NCCCc2[nH]c(-c3cccc(C(F)(F)F)c3)nc21	95383565	VVFHXQOBDUZKEP-UHFFFAOYSA-N	295.264	2.772	0	50	CFAA	
CC(C)NC(=O)N1CCC(c2nccn2C(C)C)CC1	91518747	XVEZNNMSCNVDAD-UHFFFAOYSA-N	278.400	2.761	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2ccc(Cl)nc2)C[C@@H]1C	267809253	VKIJFJXFDMJMAP-IUCAKERBSA-N	253.733	2.855	0	50	CFAA	
Nc1ccc2c(c1)OC[C@H](COCc1ccccc1)O2	606241569	ACJFKSJXVPQJGW-AWEZNQCLSA-N	271.316	2.625	0	50	CFAA	
CC[C@@H](OC)C(=O)NC1(Cc2ccc(Cl)cc2)CC1	534661907	VZWWLLIGNUDOHH-CYBMUJFWSA-N	281.783	2.956	0	50	CFAA	
C[C@H](N)Cn1ccnc1-c1cc(F)cc(Cl)c1	1940197371	LPLVFHRHYBGSNN-QMMMGPOBSA-N	253.708	2.690	0	50	CFAA	
CC[C@@H](NC(=O)Nc1ccc(Cl)nc1)c1cnn(C)c1	299756919	IQNNCVRQSFAZKW-LLVKDONJSA-N	293.758	2.741	0	50	CFAA	
CN=c1[nH]c(NC2(Cc3ccc(C)cc3)CC2)ncc1F	584893719	YBWGHQHRRGKKAH-UHFFFAOYSA-N	286.354	2.575	0	50	CFAA	
Cc1nc(-c2ccc3ccn(C)c3c2)n(CC(C)(C)O)n1	825292094	PMPVVLVXXVOHPH-UHFFFAOYSA-N	284.363	2.516	0	50	CFAA	
Fc1cccc(-n2cc(CN[C@@H]3CCCSC3)cn2)c1	584895471	SXIREVOXQLJFKQ-CQSZACIVSA-N	291.395	2.997	0	50	CFAA	
Clc1ccncc1CN1CCC[C@@H](c2ncc[nH]2)C1	670452201	WCTCKGYGHLNWIX-LLVKDONJSA-N	276.771	2.838	0	50	CFAA	
O=C(NC[C@@H]1C=CCC1)Nc1cccc2c1CCO2	879448607	YSKGNKIJSUCANV-LLVKDONJSA-N	258.321	2.709	0	50	CFAA	
C[C@@H](Cn1cccn1)C(=O)NC1(CC(C)(C)C)CC1	952971596	OMHGFJJHURQRGV-LBPRGKRZSA-N	263.385	2.604	0	50	CFAA	
C/C(=C\C(=O)N[C@@H](CC(=O)O)c1ccc(F)cc1)C1CC1	222160531	HUDVHKGBUFJYSU-PLWJUESGSA-N	291.322	2.814	0	50	CFAA	
Cc1cc(COC(=O)c2cccc(N(C)C)c2)nc(C)n1	170594656	CHOONFRLQYEWRG-UHFFFAOYSA-N	285.347	2.516	0	50	CFAA	
Cc1nsc(NCCCCNc2ccccn2)n1	170642822	NBGQJFUBUQORPQ-UHFFFAOYSA-N	263.370	2.546	0	50	CFAA	
Cc1ccccc1OCc1noc([C@]2(C)CCCO2)n1	273935659	XLXPOQLKIQQQAV-HNNXBMFYSA-N	274.320	2.983	0	50	CFAA	
CC(C)(C)c1nccc(N2CC[C@@]3(CCCOC3)C2)n1	585082558	IMICZGQMDUIODA-INIZCTEOSA-N	275.396	2.781	0	50	CFAA	
Cc1nn[nH]c1NC(=O)[C@H]1C[C@H](C)CC(C)(C)C1	585131488	XHBHUIBKMUQYTL-WPRPVWTQSA-N	250.346	2.514	0	50	CFAA	
OC[C@H]1CCCN(Cc2cnc(-c3ccccc3)nc2)CC1	550125901	BQZDDAVIGBDCIO-HNNXBMFYSA-N	297.402	2.738	0	50	CFAA	
CCN(CCCN1CCCC1)C(=O)N[C@H]1C=CCCC1	190210919	RBSHNZZQVYYVFT-HNNXBMFYSA-N	279.428	2.613	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)N[C@H](C)CCC(=O)O)c1	191158191	KNTLYCNNULGFPK-CYBMUJFWSA-N	277.364	2.606	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H]1Cc1ccccc1	192563696	GNIXVOSHFSGFPD-MRXNPFEDSA-N	297.402	2.803	0	50	CFAA	
CC(C)(CCN1CC[C@@H](c2cccnc2)C1)CC(=O)O	652391321	SBSOVJCHFLAUSE-CQSZACIVSA-N	276.380	2.762	0	50	CFAA	
CCCn1cc(CNC2Cc3ccccc3C2)cn1	65462988	XAPFRVLZNIOQQQ-UHFFFAOYSA-N	255.365	2.550	0	50	CFAA	
CCc1[nH][nH]c(=NC(=O)Nc2scnc2C(C)C)c1C	571875493	ZBTFBGFTHGZVGY-UHFFFAOYSA-N	293.396	2.926	0	50	CFAA	
CO[C@@H]1C[C@@H]2C[C@H](Nc3ccc(-n4ccnn4)cc3)C[C@@H]2C1	579584824	ZWVPLAABCIYABV-YRDPRMJJSA-N	298.390	2.883	0	50	CFAA	
COc1cccc([C@H]2C[C@H](O)CN2C(=O)C(F)=C(C)C)c1	583614772	UKLIFNFWSVAAQT-GXTWGEPZSA-N	293.338	2.593	0	50	CFAA	
c1ccc(-c2ncnc(N[C@@H]3CCN4CCC[C@H]4C3)n2)cc1	1649993613	YZNOOYVZCHHXKZ-CABCVRRESA-N	295.390	2.577	0	50	CFAA	
Cc1cnc(CN2CCC[C@H](C(=O)CC(C)C)C2)[nH]1	1506428256	OCBKUMOJWRMKSC-ZDUSSCGKSA-N	263.385	2.545	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CC1CCCC1	686787195	FSHHKINNGLTSDQ-LLVKDONJSA-N	271.357	2.935	0	50	CFAA	
O=C1CC(Sc2nnc3sc4ccccc4n23)C1	585118996	LZKSNZNSONLUOS-UHFFFAOYSA-N	275.358	2.768	0	50	CFAA	
Cc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O	2567261	PCGOCPOJLMLJAR-LBPRGKRZSA-N	279.336	2.515	0	50	CFAA	in-vitro
Cc1ccc2cccc(C(=O)N3CCCC[C@H]3CO)c2n1	225547443	MUCIDBVDJLNKTL-AWEZNQCLSA-N	284.359	2.530	0	50	CFAA	
CCc1noc(C)c1NC(=O)C[C@@H](C)C1CCNCC1	125477261	YIRFHBBIRRNRLO-SNVBAGLBSA-N	279.384	2.510	0	50	CFAA	
O=C(O)[C@H]1CCCN1Cc1ccccc1Oc1cccnc1	238100723	WJXIAIOQPRMWKA-OAHLLOKOSA-N	298.342	2.923	0	50	CFAA	
COc1ccccc1NC(=O)c1c[nH]c2ccccc2c1=O	16649717	LFQYWCSZAIXOIL-UHFFFAOYSA-N	294.310	2.789	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)N(C)C[C@@H]2CCC[C@H]2O)s1	252477066	HOQRAIKLZDQSPE-RWMBFGLXSA-N	296.436	2.920	0	50	CFAA	
O=C(NC1CC1)c1ccc(-c2nnc(C(F)F)o2)cc1	1875259538	MNWQSBDCNIBXHI-UHFFFAOYSA-N	279.246	2.566	0	50	CFAA	
O=C(NC1CC1)c1cc2ccc(Cl)c(F)c2[nH]1	1875274112	IXWRYNVXTUWRNR-UHFFFAOYSA-N	252.676	2.853	0	50	CFAA	
CC(=O)c1[nH]c2ccccc2c1C(=O)N1CCCC1	1875278151	DRUCXUYJSISTHW-UHFFFAOYSA-N	256.305	2.607	0	50	CFAA	
Cc1cc(F)c2ncc(C(=O)NCC3CC3)cc2c1	1875292425	HVVYICFSKYIKSA-UHFFFAOYSA-N	258.296	2.822	0	50	CFAA	
Cc1ccc(C(=O)Nc2cncc(C(C)C)c2)nn1	888236916	KXWDGYYQUGXUGX-UHFFFAOYSA-N	256.309	2.556	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@](C(=O)O)(C(F)(F)F)C1	1772715970	FIJSWJREJOOPEA-NSHDSACASA-N	297.273	2.651	0	50	CFAA	
Cc1cc(NC(=O)NC2([C@H]3CCCO3)CCC2)sn1	1773307543	WIUDMJJZIXSYCT-SNVBAGLBSA-N	281.381	2.675	0	50	CFAA	
Cc1ccc2sc(S(=O)(=O)CCOC3CC3)nc2c1	899506996	ILLFZOJVNDOYRM-UHFFFAOYSA-N	297.401	2.557	0	50	CFAA	
Cn1cccc1CN[C@H]1CCOc2ccc(F)cc21	237882311	PTDCXYNGSJAKEH-AWEZNQCLSA-N	260.312	2.778	0	50	CFAA	
CCc1ccccc1C(=O)N1CCCC[C@@H]1CC(=O)O	161703838	RLDCENFKJITTAJ-CYBMUJFWSA-N	275.348	2.718	0	50	CFAA	
CCC[C@@H](CNc1nccc2nccnc12)OCC	624437823	IZLHUDZZQWXJFG-NSHDSACASA-N	260.341	2.642	0	50	CFAA	
Cc1nc(NCc2nc[nH]c2C)c2sccc2n1	91746878	OWXKLDBVQCVJDN-UHFFFAOYSA-N	259.338	2.643	0	50	CFAA	
CC(C)N(C)C[C@H](O)CN[C@H](C)c1ccccc1Cl	381791255	CESOFMUBUFSDJP-CHWSQXEVSA-N	284.831	2.692	0	50	CFAA	
CC(C)(C)c1nnc(CN2CCC[C@H](C3CC3)C2)o1	808777942	HZVMNTOVFQHFEC-LBPRGKRZSA-N	263.385	2.989	0	50	CFAA	
O=C(O)c1ccc2c(c1)[nH]c1cc(C(=O)O)ccc12	1911918476	REWXXUXDRZJHHJ-UHFFFAOYSA-N	255.229	2.718	0	50	CFAA	
O=C(NCc1cccc2ccccc12)[C@@H]1CCCO1	4727623	MRMYXWVYJXADLE-HNNXBMFYSA-N	255.317	2.635	0	50	CFAA	
Cc1nonc1CSc1nnc(-c2ccccc2)o1	15106186	YIHZZQMQTFUQGZ-UHFFFAOYSA-N	274.305	2.720	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)c2cccs2)cc1	134121	ATTMJQUMRZZCAQ-UHFFFAOYSA-N	274.345	2.983	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccc2nsnc2c1	186217	ZEZYIQPEOVOUBU-UHFFFAOYSA-N	269.329	2.873	0	50	CFAA	
O=S(=O)(c1ccc(F)cc1)N1CCCc2ccccc21	246498	UXEDWAWAWJTDCB-UHFFFAOYSA-N	291.347	2.967	0	50	CFAA	
CCOc1cc(Br)c(C(=O)O)cc1OCC	612553	MJDBQVDFASCBOD-UHFFFAOYSA-N	289.125	2.945	0	50	CFAA	
CN1CCC(OC(=O)c2cccc(Cl)c2)CC1	2837020	DEBKOGNIISILTK-UHFFFAOYSA-N	253.729	2.591	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(F)cc1	4723593	MGXRBNVANKDOMA-RYUDHWBXSA-N	265.284	2.655	0	50	CFAA	
C[C@H]1CCCN(CCCOc2ccc(C=O)cc2)C1	4840931	HMFBUSMMRGDVNG-AWEZNQCLSA-N	261.365	3.000	0	50	CFAA	
Cc1ccc(-c2ccc(=O)n(CN3CCCCC3)n2)cc1C	6278455	AUNNVLQQEPPEHC-UHFFFAOYSA-N	297.402	2.971	0	50	CFAA	
COc1ccc(C)cc1NC(=O)NCc1ccncc1	6714173	CACIWLOYOCUEIV-UHFFFAOYSA-N	271.320	2.720	0	50	CFAA	
CCN1CCC[C@H](CN2CCCN(C3CCCC3)CC2)C1	20999196	GDAJOKJEOCFCAI-KRWDZBQOSA-N	293.499	2.669	0	50	CFAA	
COc1ccc([C@H]2CCCN2CCCC(=O)O)cc1	116348052	UGRDOCIIJQRRMV-CQSZACIVSA-N	263.337	2.697	0	50	CFAA	
COC(=O)c1c(C)[nH]c2c1C(=O)C[C@@H](c1ccco1)C2	22127030	GCBYENNZRKKIDU-VIFPVBQESA-N	273.288	2.615	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1CO	66354458	PNLHOCUNLNUFIH-CYBMUJFWSA-N	263.337	2.513	0	50	CFAA	
CCn1c(CCNc2nccc(OC)n2)nc2ccccc21	65947375	QPOAXOVSJBCQDN-UHFFFAOYSA-N	297.362	2.509	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1Cc1nc(-c2cccnc2)no1	65434236	VKMJHEUYGVNCSE-TXEJJXNPSA-N	272.352	2.895	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)N[C@H](C)c2n[nH]c(C)n2)c1	65459172	RGDAPSLTKXNUBV-GFCCVEGCSA-N	286.379	2.540	0	50	CFAA	
CN(C)c1ccc([C@H](O)C(=O)c2ccccc2)cc1	242253	DGPYFXUBTULRPD-INIZCTEOSA-N	255.317	2.669	0	50	CFAA	
CSCCCN1CCN(C)[C@@H](c2ccccc2)C1	215160022	KZACVDGWOSAPOE-OAHLLOKOSA-N	264.438	2.728	0	50	CFAA	
Cc1nnsc1C(=O)N(C)Cc1cccc2cnccc12	77285605	VXUCPGBOYJFSRP-UHFFFAOYSA-N	298.371	2.667	0	50	CFAA	
Cn1c(I)cc2ccccc21	34625417	IGRGNTREXMXYAP-UHFFFAOYSA-N	257.074	2.783	0	50	CFAA	
Cc1nc2cc(Br)c(Cl)cc2c(=O)[nH]1	216709619	XRQGXXVQYBZLQV-UHFFFAOYSA-N	273.517	2.647	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N(C)C2CCNCC2)c(C)c1	125468310	AYXBECXKDCTULL-VOTSOKGWSA-N	272.392	2.527	0	50	CFAA	
CCOC(=O)c1ccc(I)cc1F	36532953	ZXUWYQWFYLDBII-UHFFFAOYSA-N	294.063	2.607	0	50	CFAA	
C[C@@H]1CCO[C@@H]1c1nc(COc2ccccc2)no1	128715570	RAQVALQCDFSCIA-MFKMUULPSA-N	260.293	2.746	0	50	CFAA	
CC(C)c1noc(N2CCC(OC3CCC3)CC2)n1	333928859	XVDOKICZEUAKRZ-UHFFFAOYSA-N	265.357	2.731	0	50	CFAA	
COc1ccc(/C=C/CN(C)Cc2cc(C)[nH]n2)cc1	215778385	NGPZJELOJSIUEV-SNAWJCMRSA-N	271.364	2.872	0	50	CFAA	
CSCC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1	46501198	TYZFEBGKGXRABV-ZDUSSCGKSA-N	281.377	2.546	0	50	CFAA	
Cc1ncsc1CCNc1nc2c(s1)c(C)nn2C	95501860	IDGPZPJCQQIKIY-UHFFFAOYSA-N	293.421	2.758	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](c2ccccc2)C1	144263672	DISTZHMQLVYZLN-KBPBESRZSA-N	277.364	2.772	0	50	CFAA	
c1ccc2c(-c3nc([C@H]4CCOC4)no3)nccc2c1	96130244	OHNHQMSVYLMOMM-NSHDSACASA-N	267.288	2.789	0	50	CFAA	
CC1(C)C[C@@H](NC(=O)CCCc2nccs2)CCO1	622463199	VKWBEOAEFIGLHV-NSHDSACASA-N	282.409	2.540	0	50	CFAA	
COCCCCCC(=O)NCc1ccc2cc[nH]c2c1	244874220	WWTOVLAURHZMBK-UHFFFAOYSA-N	274.364	2.991	0	50	CFAA	
O=C(O)C[C@@H]1CCCN(C(=O)c2c(F)cccc2F)CC1	299741500	FIUULENJWHKPID-SNVBAGLBSA-N	297.301	2.682	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)N(C)CCN(C)C)c(C)c1	267077207	RTCCSKYBQAPIPT-CQSZACIVSA-N	277.412	2.567	0	50	CFAA	
CCc1nc(CCNc2nc(C)cnc2C)cs1	273896752	VBAIDWRFNYJTDN-UHFFFAOYSA-N	262.382	2.767	0	50	CFAA	
O=C([C@@H]1CCOC1)N1CCC2(CCCCCC2)C1	376784536	LPUZECUDTVUQAM-CYBMUJFWSA-N	251.370	2.596	0	50	CFAA	
Cc1nnc(CN(C)Cc2cccc(-n3cccn3)c2)s1	299790724	CDRNLLYTXRAPNJ-UHFFFAOYSA-N	299.403	2.664	0	50	CFAA	
CCc1nc2cc(Br)cc(C(=O)OC)c2o1	575442691	GFGUKHQIZHCFFT-UHFFFAOYSA-N	284.109	2.939	0	50	CFAA	
Cc1ccc2cc(CN(C)C[C@H]3CCOC3)c(O)nc2c1	823708594	XODWCSMBEYGPMW-CYBMUJFWSA-N	286.375	2.717	0	50	CFAA	
CC[C@@H](NC(=O)CCc1cn[nH]c1)c1nc(C)c(C)s1	584902336	LBFRCXLBZNEHPR-GFCCVEGCSA-N	292.408	2.683	0	50	CFAA	
CC[C@H]1[C@H](NC(=O)CC2Cc3ccccc3C2)[C@H]2CCO[C@@H]12	1565514640	BHUBNTABPJQEFS-NBMJBFSESA-N	299.414	2.721	0	50	CFAA	
CC(C)c1nccn1CCCNc1nc[nH]c2nccc1-2	952990644	VQYGCORJVLGKBW-UHFFFAOYSA-N	284.367	2.732	0	50	CFAA	
Cc1[nH]nc(C(F)F)c1NC(=O)c1ccn(C(C)C)n1	272521467	ZMQASYNCAWHQLK-UHFFFAOYSA-N	283.282	2.685	0	50	CFAA	
Cn1cc(OC(=O)c2cc3c(s2)CCCCC3)cn1	170591386	KRQXUMZSPVKMRF-UHFFFAOYSA-N	276.361	2.970	0	50	CFAA	
CC[C@H](C)CC(=O)N1CCc2c(cccc2NC(C)=O)C1	189183876	LWEUBDCTEFSMJY-LBPRGKRZSA-N	288.391	2.966	0	50	CFAA	
COC(=O)c1cc(NC(=O)NCC=C(C)C)c(F)cc1F	190623480	KSWRKWXZCVMUOZ-UHFFFAOYSA-N	298.289	2.839	0	50	CFAA	
Cc1cnc(-c2noc([C@H](C)c3c(C)noc3C)n2)cn1	665024807	VOGWQTBSXSARRP-MRVPVSSYSA-N	285.307	2.592	0	50	CFAA	
Cc1ncc(C)c(N2CC(C)(CC(F)(F)F)C2)n1	582975602	NRQYUQCLGVERGI-UHFFFAOYSA-N	259.275	2.872	0	50	CFAA	
CC(C)OCCCNc1ncnc2nc(Cl)ccc12	585092796	OCYYPAOAWDOFGJ-UHFFFAOYSA-N	280.759	2.905	0	50	CFAA	
Nc1nc(CCCNCc2ccsc2)cs1	1506396281	FTQNUMNMZFTYLG-UHFFFAOYSA-N	253.396	2.509	0	50	CFAA	
CN(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1COCCO1	215208660	HFNKBDJWKAZZHR-CYBMUJFWSA-N	289.297	2.553	0	50	CFAA	
CCCC(=O)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12	1529191695	BZAHMOKBLKRURS-PBHICJAKSA-N	298.386	2.709	0	50	CFAA	
CCCC[C@@H](Nc1cc(OC)nc(N)n1)c1cccnc1	1529144042	FBUGOMKOSDUFCH-GFCCVEGCSA-N	287.367	2.806	0	50	CFAA	
Cc1ccc(C(=O)N2CC(C)(C(=N)O)C2)c(F)c1Cl	335555655	VZWAFCGGWUCJFF-UHFFFAOYSA-N	284.718	2.785	0	50	CFAA	
Fc1cc(Br)cc(Br)n1	238569202	AAPUTQPJTAEWMQ-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	
COc1ccc(/C=C/C(=O)Nc2nccs2)cc1OC	475698	SMRXKMFZQYOXSX-GQCTYLIASA-N	290.344	2.812	0	50	CFAA	
CSCC(=O)N1CCC2(CC1)OCCc1sccc12	1704300359	UFEOKNLMXDSNGT-UHFFFAOYSA-N	297.445	2.502	0	50	CFAA	
c1ccc2c(c1)SCc1nnc(CN3CCCCC3)n1-2	1772816937	YTAFBKOMMIPZIS-UHFFFAOYSA-N	286.404	2.859	0	50	CFAA	
Cc1ncc(Cl)c(N(C)C[C@@H]2CCN(C)C2(C)C)n1	1772712512	NKJFMEADXNKICW-NSHDSACASA-N	282.819	2.605	0	50	CFAA	
Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccccc1	5033422	WWOBVTHQTMDHNK-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
Cc1ccc(CNC(=O)C2CCN(CC(C)C)CC2)cc1	5794231	OIXPNMJGPOPSEC-UHFFFAOYSA-N	288.435	2.979	0	50	CFAA	
CCn1c([C@H](C)NC(=O)c2cccc(C)c2)n[nH]c1=S	5909245	OJDYDYZAMIAASR-JTQLQIEISA-N	290.392	2.760	0	50	CFAA	
CCOC(=O)c1cnc(C)c(NC(=O)OC(C)(C)C)c1	166220625	ZDLRWEQOGCCJDF-UHFFFAOYSA-N	280.324	2.914	0	50	CFAA	
Cc1ccn(C)c1C(=O)N1CCC[C@@H]1c1cccnc1	335708406	DQISWJFOYHZURZ-CQSZACIVSA-N	269.348	2.706	0	50	CFAA	
CCc1cc(Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)ncn1	603369343	LYBRQLULXGZOKO-SECBINFHSA-N	284.319	2.502	0	50	CFAA	
CCOC(=O)c1c(NC[C@H](C)O)nc2ccccc2c1C	120202777	XDRFDMCAKHQWST-JTQLQIEISA-N	288.347	2.513	0	50	CFAA	
Cc1ccc(CCCCC(=O)N2CC[C@@H](C(=O)O)C2)cc1	237702115	QIXWNPQMIZWXST-OAHLLOKOSA-N	289.375	2.641	0	50	CFAA	
O=C(Nc1cccnc1O)c1coc(C2CCCC2)n1	670184701	MEWNSBTYTRDYTG-UHFFFAOYSA-N	273.292	2.685	0	50	CFAA	
CCc1cc(NC(=O)N[C@@](C)(C2CC2)C(F)(F)F)n[nH]1	933579864	LKQHXGHCVYDGHL-NSHDSACASA-N	290.289	2.825	0	50	CFAA	
Cc1cc(CN2CCCC[C@@H]2c2ncccn2)on1	952883383	WHUUZZONDUOKAT-CYBMUJFWSA-N	258.325	2.500	0	50	CFAA	
C=CC(=O)N[C@H](CC1CC1)c1ccc(Cl)cn1	1875376531	ZYNHVPQAHFKIRR-GFCCVEGCSA-N	250.729	2.878	0	50	CFAA	
O=C(Cc1ccco1)NC[C@@]1(c2ccccc2)CCCO1	885955030	JALCYKBVKSKPBA-QGZVFWFLSA-N	285.343	2.644	0	50	CFAA	
C[C@H](CCc1ccccc1)NCc1noc2c1COCC2	897365744	MAEREQJBEQSHBE-CYBMUJFWSA-N	286.375	2.858	0	50	CFAA	
CCn1ccnc1CN[C@@H]1CCCc2ccc(O)cc21	295843566	AQFYQYOGMFABGW-OAHLLOKOSA-N	271.364	2.776	0	50	CFAA	
Fc1cccc(CN2CCC([C@H]3CCNC3)CC2)c1F	71681293	XJPNJXQSIAZYOR-ZDUSSCGKSA-N	280.362	2.786	0	50	CFAA	
O=C(O)c1cnc(NCCC2(O)CCCC2)c(Cl)c1	403291628	ZEPBWRKRESESKX-UHFFFAOYSA-N	284.743	2.540	0	50	CFAA	
C[C@]1(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCCOC1	649357667	YHIBUKYZHOEZBD-AWEZNQCLSA-N	297.738	2.793	0	50	CFAA	
c1cc2c(cc1-c1ccc3c(c1)OCCO3)OCCO2	4615413	ZABREYUZWUNFHK-UHFFFAOYSA-N	270.284	2.896	0	50	CFAA	
COc1cccc(Cn2ccnc2C[C@@H](C)O)c1Cl	2325879668	CRJIDJAWJQNSJC-SNVBAGLBSA-N	280.755	2.517	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)oc1C	34926	CYAOFXZCLRRUOL-UHFFFAOYSA-N	275.260	2.553	0	50	CFAA	
Cc1cc(Br)ccc1OCC(=O)N1CCCC1	311857	VULQAVUHAHEZIT-UHFFFAOYSA-N	298.180	2.759	0	50	CFAA	
CN(C)c1cccc(C(=O)N2CCc3ccccc3C2)c1	60782	OSQDCCVNPHTASZ-UHFFFAOYSA-N	280.371	2.951	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccccc1	129775	HLLURGGEEJWDHX-IACUBPJLSA-N	275.348	2.755	0	50	CFAA	
Cc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1	187844	WCBCERPTWABDGS-UHFFFAOYSA-N	293.330	2.804	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2nc(N)sc2Cl)cc1	238040	OASFRGZUWKBTMY-UHFFFAOYSA-N	288.781	2.520	0	50	CFAA	
COc1cc(SC)ccc1C(=O)N1CCCC1	380454	NOZMYDTZPCPQTM-UHFFFAOYSA-N	251.351	2.653	0	50	CFAA	
COc1ccccc1[C@H](O)c1nc2ccccc2n1C	440792	NBJWKRWBQWGMDC-HNNXBMFYSA-N	268.316	2.664	0	50	CFAA	
COc1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1	465332	TYPWRUJBZQRKGV-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
CCn1c2ccccc2c2cc(P(O)O)ccc21	2173452	SCTIYBDKSLWHSQ-UHFFFAOYSA-N	259.245	2.736	0	50	CFAA	
CCCOC(=O)COc1ccc2c(CC)cc(=O)oc2c1	2946234	KNAIRIYGNPRKBT-UHFFFAOYSA-N	290.315	2.687	0	50	CFAA	
O=C(Nc1cccc(Br)c1)C(F)(F)F	3094873	GOZQGZMXFNNSNV-UHFFFAOYSA-N	268.032	2.950	0	50	CFAA	
CN1CCCc2c1nc1ccc(Br)cc1c2N	3148777	KUWFKXBUXNINOJ-UHFFFAOYSA-N	292.180	2.962	0	50	CFAA	
COc1ccc(-c2nc(N)sc2C)cc1OC	4245222	ARCNNMQABJXUAQ-UHFFFAOYSA-N	250.323	2.718	0	50	CFAA	
COc1ccc(C(=O)NCCSc2ccccn2)cc1	4798240	AOZADGCVPIOPEO-UHFFFAOYSA-N	288.372	2.612	0	50	CFAA	
c1cnc2c(OCCCNc3cnccn3)cccc2c1	112967177	ZJFUPGMBNNVKBA-UHFFFAOYSA-N	280.331	2.906	0	50	CFAA	
CC(C)(C)[C@@H]1CCN(C(=O)CCc2cncs2)C1	346505139	QVADEPBOGXEKJF-LLVKDONJSA-N	266.410	2.970	0	50	CFAA	
NC(=O)N[C@H](c1ccccc1)C(Cl)(Cl)Cl	22204177	WQUNJNQSHWZSNQ-SSDOTTSWSA-N	267.543	2.766	0	50	CFAA	
C/C(=C\c1cc(C(=O)NCc2ccccc2)c(C)o1)CO	22023160	YWRFBNLERQXCFP-XYOKQWHBSA-N	285.343	2.914	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccco1	250092562	QNBZWRKHVOQESZ-PQPVHHHVSA-N	289.331	2.537	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@@H](C)C1	22779599	DJQARZCZCLCJFV-BBRMVZONSA-N	261.365	2.949	0	50	CFAA	
COc1ccc(Nc2nc(Cl)nc3c2cnn3C)cc1	21778336	NJOFAAHFMAQLPA-UHFFFAOYSA-N	289.726	2.769	0	50	CFAA	
CCc1cnc(C)nc1N[C@@H](CC)c1ncnn1CC	65494099	FTFHBUAMXYKSJO-LBPRGKRZSA-N	274.372	2.522	0	50	CFAA	
COC(=O)C1(NC(=O)C=C2CCC(C(C)(C)C)CC2)CC1	119154702	NORLQHNHMDQMPP-UHFFFAOYSA-N	293.407	2.971	0	50	CFAA	
O=C(O)C[C@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1	2511823	VKCARISYMQSVEI-QMMMGPOBSA-N	295.644	2.534	0	50	CFAA	in-vitro
CN(C)C(=O)c1cnc2ccc3nsnc3c2c1Cl	4784269	YXCFBOLBXMFDET-UHFFFAOYSA-N	292.751	2.595	0	50	CFAA	
CCO[C@@H]1C[C@@H](N=c2[nH]nc(C3CC3)o2)C12CCCCC2	329342606	BDYZEEMNJZWBET-CHWSQXEVSA-N	291.395	2.909	0	50	CFAA	
C[C@@H]1[C@@H](C(=O)NCc2cccnc2)[C@@H]1c1ccccc1	362329844	JNVVJWOCUSJWRK-VBNZEHGJSA-N	266.344	2.748	0	50	CFAA	
CCn1nc(C(C)C)cc1C(=O)N[C@H]1CCOC(C)(C)C1	154357952	OFTXINAAYJHFRV-LBPRGKRZSA-N	293.411	2.714	0	50	CFAA	
CC(=O)Nc1cccc(-c2ncccc2C(=O)NC2CC2)c1	32511811	VXVBIJSAGLGOAQ-UHFFFAOYSA-N	295.342	2.599	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)Nc2ccc(Cl)c(C(=O)O)c2)O1	157891363	IHBYEUZDCXRRKU-RDDDGLTNSA-N	283.711	2.544	0	50	CFAA	
CC1CCN(C[C@@H]2CCCN(CC[C@H]3CCCO3)C2)CC1	241515756	OHTMGXMSENDZNW-QZTJIDSGSA-N	294.483	2.999	0	50	CFAA	
Cc1noc(C(C)(C)NC(=O)c2ccc(C(C)C)nc2)n1	284792423	GJSZDWKCZOQWFR-UHFFFAOYSA-N	288.351	2.562	0	50	CFAA	
CCOC1(CNC(=O)c2[nH]ccc2C2CC2)CCCC1	457831329	VVVRZCLUNVUXCN-UHFFFAOYSA-N	276.380	2.971	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	225265709	NNOQHTPRJLAPCM-XDQVBPFNSA-N	289.375	2.767	0	50	CFAA	
O=C(O)CN(CCc1ccccc1)C(=O)c1cccs1	178143310	JRJQWALRZQTHLY-UHFFFAOYSA-N	289.356	2.518	0	50	CFAA	
CSCc1ccc(C(=O)N(C)[C@@H](C)c2ccncn2)o1	220725672	CECVHYOXWMZWRE-JTQLQIEISA-N	291.376	2.766	0	50	CFAA	
CCOCC1(C(=O)N[C@@H]2CCC[C@@H](SC)C2)CC1	225648955	JXTLMDJBMHKTAP-VXGBXAGGSA-N	271.426	2.594	0	50	CFAA	
O=C(NC1(c2cc(F)ccc2F)CC1)[C@H]1CCC[C@H](O)C1	222978346	KXSNIFYOICWFAE-JQWIXIFHSA-N	295.329	2.621	0	50	CFAA	
Nc1cnccc1-c1cc(OC(F)(F)F)ccc1O	426358682	WWNQSRHKVBUMMA-UHFFFAOYSA-N	270.210	2.935	0	50	CFAA	
O=C(O)C1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC1	178666751	KLBKIVDGIWFFQB-UHFFFAOYSA-N	298.342	2.619	0	50	CFAA	
Cc1ccc(-c2cc(-c3nc([C@@H]4CCOC4)no3)[nH]n2)o1	96139482	IFGSJOIEKCYSAW-SECBINFHSA-N	286.291	2.532	0	50	CFAA	
OCCn1ccc([C@@H]2CCCN(CC3=CCCCC3)C2)n1	426530553	SYGFTLLKQLPSFZ-MRXNPFEDSA-N	289.423	2.555	0	50	CFAA	
Cc1cccc(C(=O)N2CC[C@@]3(CCOC3)C2)c1Cl	179168453	QDFBMDTVFBXMBH-OAHLLOKOSA-N	279.767	2.901	0	50	CFAA	
COc1ccnc(CN2CCCCCCCC2=O)c1OC	95521734	QCNBXRXIAOHTKH-UHFFFAOYSA-N	292.379	2.782	0	50	CFAA	
Cc1cc(CNC2CCCCC2)nc(N2CCCC2)n1	293624266	JVZKGTNSFQHOFO-UHFFFAOYSA-N	274.412	2.808	0	50	CFAA	
Cc1cnc(O)n1-c1cccc(Br)c1	257746141	NYJGRVKRDXBNRD-UHFFFAOYSA-N	253.099	2.649	0	50	CFAA	
Cc1cccc([C@H](CNc2nnc(C)s2)N(C)C)c1	825213810	VUKJOJLSGZAXPT-ZDUSSCGKSA-N	276.409	2.870	0	50	CFAA	
NC(=O)Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1	498051106	RUPIXCDIJIZJOH-UHFFFAOYSA-N	296.248	2.675	0	50	CFAA	
O=C(N[C@H](c1cccs1)C1CCCCC1)N1CC(O)C1	584900493	DPLIXHMWGOHDFA-AWEZNQCLSA-N	294.420	2.756	0	50	CFAA	
CC[C@@H](NC(=O)c1n[nH]c(C)c1Cl)c1cccc(C)n1	584897628	DSRVFNHBYCFOSN-SNVBAGLBSA-N	292.770	2.956	0	50	CFAA	
COc1ccc(C(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)cn1	1076026457	WULDESWYCDHWHC-UONOGXRCSA-N	272.348	2.519	0	50	CFAA	
COC(C)(C)CCNC(=O)c1sccc1Cl	670460182	DKBQCDQNYPNNIK-UHFFFAOYSA-N	261.774	2.946	0	50	CFAA	
Fc1c(I)nc2[nH]ccc2c1Cl	66054265	RJMPUPGWZJBCAY-UHFFFAOYSA-N	296.470	2.960	0	50	CFAA	in-vitro
O=C(O)c1ccc(C(=O)NC[C@@H]2CCC[C@@H](F)C2)c(F)c1	1548454005	IPAIZNJVINQWJP-MWLCHTKSSA-N	297.301	2.782	0	50	CFAA	
CC1(C)C[C@H](NCc2ccc(F)c(Cl)c2)C(=O)O1	170594060	WQTHMSZTRYXMMJ-NSHDSACASA-N	271.719	2.663	0	50	CFAA	
O=C([C@@H]1CCc2[nH]ncc2C1)N1CCC[C@@H]1c1ccccc1	270127182	LRANKLCHLJOGQB-RHSMWYFYSA-N	295.386	2.878	0	50	CFAA	
Nc1cccc(CN(Cc2ccccc2)C[C@@H]2CCCO2)n1	170616830	GNUWVTWPEOSLSL-KRWDZBQOSA-N	297.402	2.845	0	50	CFAA	
OC[C@H]1C=C[C@@H](N[C@@H]2CC3(CCC3)Oc3ccccc32)C1	170074650	QVWHUMBZANJWGG-SQWLQELKSA-N	285.387	2.960	0	50	CFAA	
COC[C@@H](O)CN[C@H](C)c1cc(Cl)cc(Cl)c1F	685940244	ADHQZZNBARODSS-APPZFPTMSA-N	296.169	2.790	0	50	CFAA	
c1ccc2oc(CN3CC[C@H]4CC[C@@H](C3)N4)cc2c1	65493996	BEVDBQUDRRHAEJ-KGLIPLIRSA-N	256.349	2.759	0	50	CFAA	
O=C(O)c1ccccc1CN1CCC(c2ccon2)CC1	659800879	CHUNTXRVPSUYQE-UHFFFAOYSA-N	286.331	2.752	0	50	CFAA	
Cc1cc(NC(=O)C(F)(F)c2ccccc2F)no1	765547208	KMFMDFXVZLALNL-UHFFFAOYSA-N	270.210	2.853	0	50	CFAA	
CCn1ccc(CN2CCC[C@](CO)(C(C)C)C2)c1	1615584307	LTSBNZAAXUECIH-INIZCTEOSA-N	264.413	2.739	0	50	CFAA	
Cc1occc1CN(C)S(=O)(=O)[C@@H]1C[C@H]2CCC[C@H]21	1615605330	KJAXRHFNBGZFGH-MRVWCRGKSA-N	283.393	2.538	0	50	CFAA	
O=C(c1ccns1)N1CCCC[C@@H]1c1nccs1	1857687173	PPPNTRQHPZAVOZ-SECBINFHSA-N	279.390	2.967	0	50	CFAA	
Cc1sc2ccccc2c1C(=O)N(C)Cc1ncon1	1857714132	SNRWTLMDEPEICB-UHFFFAOYSA-N	287.344	2.865	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(c1nccnc1C)C2	1704315549	JVCNGCPWQFNIQN-HIFRSBDPSA-N	261.369	2.571	0	50	CFAA	
Cn1nccc1Cc1cnc2c(-c3ccccc3)cnn2c1	1772804742	SHEDBMYIOQLGSG-UHFFFAOYSA-N	289.342	2.721	0	50	CFAA	
Cc1ccc(NC(=O)NC2CCN(C)CC2)cc1Cl	5041822	QTOULFRJFLKHNX-UHFFFAOYSA-N	281.787	2.864	0	50	CFAA	
COc1ccc(-c2noc(CNC(C)(C)C)n2)cc1OC	5014594	LWOLBIGQNILHRL-UHFFFAOYSA-N	291.351	2.642	0	50	CFAA	
C[C@@H](CNC(=O)C1CC1)OC12CC3CC(CC(C3)C1)C2	12383503	SUETZQDHFHOWDN-GVMDUPDNSA-N	277.408	2.887	0	50	CFAA	
Cc1noc(C)c1C(=O)NCCc1cccc(Cl)c1	13746742	FKTYXMJLEMPXNU-UHFFFAOYSA-N	278.739	2.917	0	50	CFAA	
COc1cccnc1CN(CC1CCC1)C[C@@H]1CCCO1	1857698853	LLJFFTGVMFYZCK-HNNXBMFYSA-N	290.407	2.871	0	50	CFAA	
CCc1nnc(CN2CCc3ccccc3C2(C)C)o1	408513779	CIPFEUVXRLINGB-UHFFFAOYSA-N	271.364	2.925	0	50	CFAA	
C[C@@H]1[C@@H](O)CCCN1C(=O)N[C@@H](c1cccs1)C1CC1	573778424	NNKVAHOCOWAXJE-SCDSUCTJSA-N	294.420	2.754	0	50	CFAA	
O=C(c1cccc2nc[nH]c12)N1CCOCC2(CCCC2)C1	373459753	GUMQCPXVOYNTOS-UHFFFAOYSA-N	299.374	2.596	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccccc1	6337395	VQIKWMLKNOEDJX-GFCCVEGCSA-N	273.307	2.909	0	50	CFAA	
C[C@H]1CCCN(C(=O)C2CCC(F)(F)CC2)[C@@H]1C(=O)O	235621817	UZLPSHDWYUHFSC-ONGXEEELSA-N	289.322	2.524	0	50	CFAA	
CCNC(=O)N(C)C[C@H]1CCN(Cc2ccc(C)s2)C1	874433699	OUKZDAVDCBOARC-CYBMUJFWSA-N	295.452	2.540	0	50	CFAA	
C[C@H](c1ccccc1)N(C(=O)/C=C/c1cn(C)nn1)C1CC1	1875267637	FQAAUCSKFSJADJ-RUNBWSAHSA-N	296.374	2.581	0	50	CFAA	
COC(=O)c1nn(C[C@@H]2CC[C@H](F)C2)c(C)c1Cl	1875280994	KLRHRBKKOXZMMN-BDAKNGLRSA-N	274.723	2.770	0	50	CFAA	
CC1(CNc2cccc(F)c2C(N)=O)CC(F)(F)C1	895133502	LXWLOXQHFXYPPY-UHFFFAOYSA-N	272.270	2.772	0	50	CFAA	
COc1ccccc1C[C@H](C)N[C@H]1CCCC[C@H]1O	250973023	FXSGUWYUWGYXDI-AEGPPILISA-N	263.381	2.519	0	50	CFAA	
C[C@]1(O)CCN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C1	178990070	MGLYCSCGYJGLRC-NHIYQJMISA-N	265.397	2.576	0	50	CFAA	
CC(C)CN(CC(=O)O)Cc1cccc(O)c1Cl	328327095	GUBURNKRCJYDIR-UHFFFAOYSA-N	271.744	2.588	0	50	CFAA	
C[C@@H](C1CCCCC1)N(C)C(=O)C1CC(C(=O)O)C1	668321629	XGHCGOBBXAAYSU-PKSQDBQZSA-N	267.369	2.524	0	50	CFAA	
CCCc1nnc2sc(-c3ccc(OC)cc3)nn12	6669635	RPTVOQNKFXHBEW-UHFFFAOYSA-N	274.349	2.814	0	50	CFAA	
CCN(C(=S)NC[C@@H]1CCCO1)C1CCCCC1	464646	CTSUEUGVFYCFSW-ZDUSSCGKSA-N	270.442	2.695	0	50	CFAA	
Cc1cccnc1C[C@@H](C)N=c1nc(C)c(C)c(C)[nH]1	2356169217	NGUPVYQIQVGMQF-LLVKDONJSA-N	270.380	2.570	0	50	CFAA	
CCOc1cc(CNCc2ccco2)ccc1OC	4488578	UHAUAKZVSMWOEH-UHFFFAOYSA-N	261.321	2.977	0	50	CFAA	
CN(C)c1ccc(NC(=O)CSc2ccccn2)cc1	4749698	KTYFLRUDODCKAS-UHFFFAOYSA-N	287.388	2.878	0	50	CFAA	
O=S(=O)(Cc1ccccc1Cl)NC1CCCC1	4814451	WBRMNXAZMLTSNZ-UHFFFAOYSA-N	273.785	2.702	0	50	CFAA	
CCc1ccc(NC(=O)[C@H](C)NC(=O)c2ccco2)cc1	6745849	WVAJQJMCGBKTDO-NSHDSACASA-N	286.331	2.599	0	50	CFAA	
CC/C=C/CC(=O)N(Cc1ccccn1)C[C@H]1CCCO1	55036307	VQYKGRRIEJIWDT-QDLOVBKTSA-N	288.391	2.946	0	50	CFAA	
O=C(CN1C(=O)CCc2ccccc21)Nc1ccc(F)cc1	110154938	RAYUYWJDQNKHDS-UHFFFAOYSA-N	298.317	2.744	0	50	CFAA	
Cc1nnc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)s1	224695599	YSZBGGKTBAOZCV-GUBZILKMSA-N	251.355	2.611	0	50	CFAA	
CNC(=O)[C@@H](C)NCc1ccc(-c2cccc(F)c2C)o1	225456298	LGJQDWVCDKNJSW-LLVKDONJSA-N	290.338	2.618	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1	100648005	LYDGTBBPOHBHDX-JURCDPSOSA-N	285.343	2.765	0	50	CFAA	
CCCCCC[C@@H]1C[C@H](CCc2nnc(S)[nH]2)C(=O)O1	8691540	SRSOEBVNNJDAKO-WDEREUQCSA-N	297.424	2.928	0	50	CFAA	
O=C(NO)OCC1c2ccccc2-c2ccccc21	25758086	HHNJBGORPSTJDX-UHFFFAOYSA-N	255.273	2.914	0	50	CFAA	
CCc1cc(C(=O)N2CCO[C@@H]3CCC[C@@H]32)cc(Cl)n1	228109407	XUFXDPIYVWELBL-QWHCGFSZSA-N	294.782	2.691	0	50	CFAA	
O=C(c1ncc[nH]1)N1CCCC[C@@H]1CCc1cccc(O)c1	67725127	OAMHNZJXRAXFOE-CQSZACIVSA-N	299.374	2.743	0	50	CFAA	
Cc1cc(NC(=O)NC[C@@H]2CCCOC2)ccc1F	171519504	YQFIOXPPFDPUAZ-NSHDSACASA-N	266.316	2.682	0	50	CFAA	
CCOCC(=O)N1CCCC[C@@H]1CCc1cccc(O)c1	67741306	HYMRYSGXHFWFHB-OAHLLOKOSA-N	291.391	2.742	0	50	CFAA	
Oc1ccc(-c2noc([C@H]3CCCOCC3)n2)cc1F	350603697	GEGVYYUDPMTNCQ-VIFPVBQESA-N	278.283	2.865	0	50	CFAA	
Cc1cc(C(=O)N2CCN(C(C)C)[C@H](C)C2)ccc1F	67817664	DQOQXFZMIRVFSL-CYBMUJFWSA-N	278.371	2.689	0	50	CFAA	
Cn1nc(-c2ccccc2)nc1NC(=O)CCc1ccoc1	252487862	ICXFCFOMNZRBHC-UHFFFAOYSA-N	296.330	2.646	0	50	CFAA	
CC(C)n1cc(CN[C@@]2(CO)CCCc3ccccc32)cn1	282233723	FQOOTLWBIZZWSP-GOSISDBHSA-N	299.418	2.778	0	50	CFAA	
CCN1C[C@@H](C)N(C(=O)c2sccc2C)C[C@H]1C	252511176	DRCNVAHSWYGGNJ-VXGBXAGGSA-N	266.410	2.611	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)c1ccc2nonc2c1	77375855	HRJQPNILPJVTNF-CQSZACIVSA-N	296.330	2.631	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)Cc2ccc(O)cc2)C1	77288060	QFNFOFMKJLNQQP-OAHLLOKOSA-N	291.391	2.600	0	50	CFAA	
CC(C)c1nc(N2CCO[C@H](c3ccc(F)cc3)C2)no1	71767820	RGVJEHOIAWBSSF-ZDUSSCGKSA-N	291.326	2.910	0	50	CFAA	
Cc1cc(Br)cc(C(=O)N[C@@H]2CCO[C@@H]2C)c1	124458699	IJRGKVPKRPBVND-BXKDBHETSA-N	298.180	2.665	0	50	CFAA	
Cc1ccnc(N2CCC[C@@]3(CCC(=O)N(C4CC4)C3)C2)c1	77505674	VFUIMNCJBPLBSZ-GOSISDBHSA-N	299.418	2.761	0	50	CFAA	
COc1ccc(CN(C)CCn2ccnc2)cc1Cl	215369770	UNMITVJVDMRHSU-UHFFFAOYSA-N	279.771	2.677	0	50	CFAA	
Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc3ccn(C)c23)cn1	367414404	CVNZMIVAOSBBAT-UONOGXRCSA-N	294.358	2.654	0	50	CFAA	
COCCN(C(=O)c1occc1C(C)C)[C@@H]1CCO[C@@H]1C	240333676	FERNHVSNEAPVKE-TZMCWYRMSA-N	295.379	2.669	0	50	CFAA	
CN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1	217746948	DVZOGENVNAKVSS-UHFFFAOYSA-N	279.693	2.506	0	50	CFAA	
C[C@@H](NC1CC(n2cccn2)C1)[C@@H](c1ccccc1)N(C)C	606445266	ONDRYTZDUQWVKP-LTDKPHRXSA-N	298.434	2.868	0	50	CFAA	
Cc1cc(C(=O)N2[C@@H](C)CC[C@H]2C)c2c(C)n[nH]c2n1	336586009	ZCXVPAKQSRFOCF-AOOOYVTPSA-N	272.352	2.588	0	50	CFAA	
CCc1nc(NCCC(=O)O)c2cc(CC)sc2n1	41090314	VDDBIXAOPMIZFH-UHFFFAOYSA-N	279.365	2.703	0	50	CFAA	
CCC(CC)CN=c1cc([C@H]2CCOC2)nc(C)[nH]1	426423045	OJUSTCXNBMJWAB-ZDUSSCGKSA-N	263.385	2.559	0	50	CFAA	
CCO[C@H](C)C(=O)N(C)CCCOc1ccccc1Cl	426584643	HALCUHICGXPUFV-GFCCVEGCSA-N	299.798	2.992	0	50	CFAA	
CC[C@@H](NCc1ccon1)c1ccc2c(c1)OCCO2	178262429	OPFPANMXUGWYMO-CYBMUJFWSA-N	274.320	2.687	0	50	CFAA	
C[C@@H](N)C(=O)N(CC1CCC1)[C@H](C)c1ccccc1	161581394	PDXYWKACQPXLBC-CHWSQXEVSA-N	260.381	2.724	0	50	CFAA	
Cc1nonc1CC(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1	426612674	KWDXIOWJTOTWAH-AWEZNQCLSA-N	299.374	2.573	0	50	CFAA	
Cc1cccc(CN2CCC[C@@](CO)(CC3CC3)C2)n1	91707436	NFLQMNNDAUOERO-QGZVFWFLSA-N	274.408	2.765	0	50	CFAA	
Cc1cc(C(=O)N(C)CC[C@H](O)c2ccccc2)cc(C)n1	97547655	WPDXHZJNPXYSRQ-KRWDZBQOSA-N	298.386	2.894	0	50	CFAA	
CC[C@@H](O)Cn1nc(C)nc1C1CCCCCC1	95519528	DLFHNOIQOPNRJB-CYBMUJFWSA-N	251.374	2.795	0	50	CFAA	
Cn1cc(-c2nc([C@@H]3CCOC3)no2)c2ccccc21	96164805	NKBGJPIGTKJBOD-SNVBAGLBSA-N	269.304	2.732	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2ccoc2)C[C@H]1c1cccc(F)c1	91435275	VDAUSJYBXAYZCX-LSDHHAIUSA-N	289.306	2.719	0	50	CFAA	
CN1CCN(Cc2nccs2)C[C@H]1c1ccccc1	240499999	NQGQYZQPQRYLNH-AWEZNQCLSA-N	273.405	2.632	0	50	CFAA	
CSCc1ccc(C(=O)NC[C@H](C)n2cc(C)cn2)o1	534587837	DUXUUYNXBTWZCG-NSHDSACASA-N	293.392	2.639	0	50	CFAA	
O=C(O)CC1(Oc2ccc(Br)cc2)CC1	117688862	BMWPGQKHNXXNRW-UHFFFAOYSA-N	271.110	2.835	0	50	CFAA	
O=C(C[C@H]1CCOC1)NC1(C2CCCCC2)CC1	534634823	ZOWLTVSSWBRSNR-GFCCVEGCSA-N	251.370	2.642	0	50	CFAA	
CCn1cc(CN(Cc2nnc(C)s2)CC(C)C)cn1	299773458	BTQCSEHKKILYBP-UHFFFAOYSA-N	293.440	2.721	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@]1(C(C)(C)C)CCNC1	584879972	RJIHHCAFVXGKLC-AWEZNQCLSA-N	256.390	2.537	0	50	CFAA	
Clc1ccc2nc(CCCN[C@H]3CCOC3)[nH]c2c1	584900025	TZQAJULVJLHGPA-NSHDSACASA-N	279.771	2.527	0	50	CFAA	
CC(=O)NC1(c2ccc(Br)cc2)CC1	48206773	UIDHJWBXLYVJEU-UHFFFAOYSA-N	254.127	2.574	0	50	CFAA	in-vitro
CN(CCCCO)C(=O)[C@H]1CCCC[C@H]1C(F)(F)F	242048184	VTMYVHNTBJCFRL-WDEREUQCSA-N	281.318	2.586	0	50	CFAA	
CC(C)Cc1nc(CN(C)C(=O)c2ccsc2)no1	952982685	ZWDGKAIDCWZPTP-UHFFFAOYSA-N	279.365	2.602	0	50	CFAA	
CCc1ccc(CN2CC[C@](O)(C3CC3)[C@@H](C)C2)o1	1565528967	VNTVSHGPICATME-BLLLJJGKSA-N	263.381	2.825	0	50	CFAA	
CS[C@@H]1CCCCN(c2nc(C)cc(C)n2)C1	269382893	YHNZHSVDEQOZLQ-GFCCVEGCSA-N	251.399	2.815	0	50	CFAA	
Cc1ccc([C@@H](C)CN2C(=O)N[C@@H](C(C)C)C2=O)cc1	170592614	JDVNNTBTZJAVFF-JSGCOSHPSA-N	274.364	2.675	0	50	CFAA	
Cc1cc(C)n2c(CNc3ncc(C)s3)cnc2n1	170594969	MAZUSCPYQVECDR-UHFFFAOYSA-N	273.365	2.723	0	50	CFAA	
C[C@H](c1ccc(F)c(Cl)c1)N1CC[C@H](C(=O)O)C1	86790270	OEQXROPJRFRUBA-SCZZXKLOSA-N	271.719	2.947	0	50	CFAA	
CCn1nc(NC(=O)[C@H]2CCCO[C@@H]2C)cc1C1CC1	276926046	RNHBTFVPVPAGJY-PWSUYJOCSA-N	277.368	2.534	0	50	CFAA	
C[C@H](CCO)CN[C@H]1CCCc2cc(F)ccc21	170064035	IMYYSPWFYCDOOR-ABAIWWIYSA-N	251.345	2.811	0	50	CFAA	
C[C@H](N[C@@H]1CCCC[C@H]1O)c1nc2ccccc2n1C	186802449	WMUBRZZYGSIJCT-NJZAAPMLSA-N	273.380	2.527	0	50	CFAA	
CC[C@@]1(CO)CCCN1C(=O)NC1CCC(C)(C)CC1	190835387	VRZCHSCTLPLLAK-INIZCTEOSA-N	282.428	2.902	0	50	CFAA	
CCc1nnc(CNc2ccc(SC)cc2OC)o1	193501347	MVSHIBSQXZBNGR-UHFFFAOYSA-N	279.365	2.975	0	50	CFAA	
Cc1ccncc1CN1C[C@@H](C(=O)O)[C@@H](c2ccccc2)C1	565112328	SAPGLCPYQLGIHP-IAGOWNOFSA-N	296.370	2.690	0	50	CFAA	
C[C@H](/C=C/c1cccs1)NCC1(CS(C)(=O)=O)CC1	1615001109	LVWNHGAZPXIHMR-BTDICHCPSA-N	299.461	2.564	0	50	CFAA	
c1coc(CN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)c1	101179497	CKUWIXAZFGOTHQ-OFQRWUPVSA-N	260.381	2.586	0	50	CFAA	
CC[C@H](C)N(C(=O)NCC(=O)O)C1CCCCCC1	1506397945	PMAMJBUGXOQEBF-NSHDSACASA-N	270.373	2.604	0	50	CFAA	
COc1ccc2c(c1)[C@H](C)N(Cc1cnc(C)cn1)CC2	1506423038	BYNIFJDWOXREAR-ZDUSSCGKSA-N	283.375	2.913	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)c1ccc(F)c(O)c1	1363083298	OFXZKJNQQDVWQV-JTQLQIEISA-N	274.295	2.726	0	50	CFAA	
Cc1ccc2c(C)cc(N3C[C@@H](O)[C@H](F)C3)nc2c1C	1529191849	GISNQOVKIFBMOU-ZIAGYGMSSA-N	274.339	2.679	0	50	CFAA	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1	582935	KSJUCRGGRLCPQU-UHFFFAOYSA-N	261.346	2.653	0	50	CFAA	
Cc1cc(Br)ncc1I	12359438	DASWHKVFPFHYSZ-UHFFFAOYSA-N	297.921	2.757	0	50	CFAA	in-vitro
Cc1nnc(NC(=O)c2ccc(COC(C)C)o2)s1	12421896	NPWOBKFBDPWAEF-UHFFFAOYSA-N	281.337	2.617	0	50	CFAA	
OC[C@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1	4948206	CTBXWKGZTPQJPA-LBPRGKRZSA-N	273.298	2.910	0	50	CFAA	
COc1ccc(Cc2nnc3n2C[C@@](C)(C2CC2)C3)cc1	1775981375	LLDMRXVUSVHSPG-KRWDZBQOSA-N	283.375	2.850	0	50	CFAA	
CN1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1	16580792	LZIPJISYGWUBLE-UHFFFAOYSA-N	287.190	2.817	0	50	CFAA	
Cc1ccc(C(=O)N(C)CCC2CCOCC2)s1	19225529	AJWMOKVPWTVGMX-UHFFFAOYSA-N	267.394	2.945	0	50	CFAA	
O=C(CCc1cn[nH]c1)N1CCC[C@@H]1c1ccc(F)cc1	19792658	RPPSGEVAZGLCJJ-OAHLLOKOSA-N	287.338	2.845	0	50	CFAA	
Cc1ccc(CN2C[C@@H]3CCCN3C(=O)[C@H]2C)cc1Cl	1857683752	XHCUPFGXODDDKN-OCCSQVGLSA-N	292.810	2.844	0	50	CFAA	
OC1(c2nc(Cc3ccccc3)no2)Cc2ccccc2C1	1255417319	FEONXWUSSYIYME-UHFFFAOYSA-N	292.338	2.647	0	50	CFAA	
CC(=O)Nc1cccc(CN2CCCc3c2n[nH]c3C)c1	934308377	JFKGRINYCHMTNK-UHFFFAOYSA-N	284.363	2.629	0	50	CFAA	
C[C@H](NCc1cnnn1C)c1ccc(C2CCC2)cc1	866360705	YFQMNZQURBMAQU-LBPRGKRZSA-N	270.380	2.933	0	50	CFAA	
O=C(c1cncn1-c1ccccc1Cl)N1CCCC1	1875289069	RIWREIQECLHIJJ-UHFFFAOYSA-N	275.739	2.762	0	50	CFAA	
COc1cccc(CNc2ccc3[nH]nc(C(=O)O)c3c2)c1	1875300242	TUZBKYZZELIHRA-UHFFFAOYSA-N	297.314	2.882	0	50	CFAA	
O[C@H](CN1CCCN(C2CC2)CC1)c1ccc(Cl)cc1	145715404	OUQCGNWQPNRZLX-MRXNPFEDSA-N	294.826	2.544	0	50	CFAA	
CC(C)(C)CN(CC(=O)O)C(=O)c1ccc(Cl)o1	659785655	YYVRUOVJFUOHPB-UHFFFAOYSA-N	273.716	2.506	0	50	CFAA	
Fc1ccccc1CC1CN(Cc2ccccn2)C1	367528699	IGGHORFORDXFMA-UHFFFAOYSA-N	256.324	2.895	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@@H]1CC(=O)N(c2ccccc2)C1	61991	BNFIJKRMBAIGGX-GFCCVEGCSA-N	298.317	2.817	0	50	CFAA	
CN(C1CC(CO)C1)[C@@H]1CCc2c(F)ccc(F)c21	2325807886	BUQBYQONDHBNRM-RPFQZYLTSA-N	267.319	2.655	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(NC[C@@]3(C)C[C@H]4CC[C@H]3C4)N2C1	2325863545	NOAZYSYNMFGLTJ-JLHDYFKBSA-N	275.440	2.872	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1	75462	DKYVVNLWACXMDW-UHFFFAOYSA-N	253.367	2.606	0	50	CFAA	
CC(C)OC(=O)CSc1nc2ccccc2[nH]1	96716	HIFJWDBUUBMUAV-UHFFFAOYSA-N	250.323	2.607	0	50	CFAA	
CC(=O)Nc1cc(C(=O)O)ccc1NCc1ccccc1	188306	AUCQRWIIZPVBKX-UHFFFAOYSA-N	284.315	2.955	0	50	CFAA	
COc1cc(C=O)ccc1OCc1ccc(C(=O)O)cc1	335664	WOOGBMNGPIUDQL-UHFFFAOYSA-N	286.283	2.785	0	50	CFAA	biogenic
CCOCCN1CC[C@H](c2ccccc2)CCC1=O	2356140424	IFPDSGBSYUMIFG-OAHLLOKOSA-N	261.365	2.819	0	50	CFAA	
COc1ccccc1CC(=O)NC1CCC(C)CC1	3293234	CEAXBCGXEKMBQX-UHFFFAOYSA-N	261.365	2.933	0	50	CFAA	
O=C(O)C1CCN(Cc2ccc(Cl)cc2)CC1	3747658	FCNZWHCTMHUWMT-UHFFFAOYSA-N	253.729	2.637	0	50	CFAA	
CCOc1cnn(-c2cccc(Cl)c2)c(=O)c1Cl	4867430	FEXWSPUDEODQAQ-UHFFFAOYSA-N	285.130	2.938	0	50	CFAA	
O=C(CCn1c(=O)oc2ccccc21)Oc1ccccc1	7277184	WXZVZVMLVQMILJ-UHFFFAOYSA-N	283.283	2.590	0	50	CFAA	
Clc1ccccc1O[C@@H]1CCN(CCn2ccnc2)C1	133353876	AXCXPXQKNDJFDP-CYBMUJFWSA-N	291.782	2.690	0	50	CFAA	
Cc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1	8670098	MDHYORSEQDXIMB-VMPITWQZSA-N	258.346	2.884	0	50	CFAA	
Cc1nc(COC(=O)c2ccnc3ccncc23)oc1C	225390193	KWLRCUARSOTOIH-UHFFFAOYSA-N	283.287	2.592	0	50	CFAA	
O=C(CNCc1ccccc1)Nc1ccc(F)cc1	52537326	DTKMORFVZLHBEA-UHFFFAOYSA-N	258.296	2.554	0	50	CFAA	
CCc1cc(N[C@H](C)c2ncc[nH]2)nc(-c2ccccn2)n1	225648967	XJTILIHDXPXZNY-LLVKDONJSA-N	294.362	2.997	0	50	CFAA	
COc1cccc([C@H](C)C(=O)Nc2ccnc(OC)c2)c1	344656455	DNLUHWDTZGGKEV-NSHDSACASA-N	286.331	2.841	0	50	CFAA	
Nc1cc(N)cc(-c2nnc(-c3ccccc3)o2)c1	21004731	BFTKUKIKRDMFOM-UHFFFAOYSA-N	252.277	2.568	0	50	CFAA	
COCc1nsc(N2CCC[C@@H](CC(F)(F)F)C2)n1	420638177	WRKOEKSRLRHNID-QMMMGPOBSA-N	295.330	2.853	0	50	CFAA	
Clc1ccc(OCCCN2CCNCC2)cc1Cl	22942782	OSUJEIONXSQMSS-UHFFFAOYSA-N	289.206	2.668	0	50	CFAA	
O=C(NC1CCCCCCC1)c1ccc(-n2cnnn2)cc1	20427007	JKCIAJHINNUFBV-UHFFFAOYSA-N	299.378	2.505	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CC[C@@H]2CC[C@H](C1)N2C	67603715	OCKHMOVHIQCSOU-UONOGXRCSA-N	292.810	2.957	0	50	CFAA	
Cc1cccc(OCCN2CCCC[C@@H]2CO)c1C	65418918	JJCBAQBOOSDMAT-OAHLLOKOSA-N	263.381	2.529	0	50	CFAA	
O=Cc1cnn(Cc2ccccc2C(F)(F)F)c1	144462138	ALQXABZDSWJFJC-UHFFFAOYSA-N	254.211	2.763	0	50	CFAA	
Cc1cc(OCn2ccc(C(=O)O)n2)ccc1Cl	2535549	TXMDOVNIJJNEHS-UHFFFAOYSA-N	266.684	2.580	0	50	CFAA	
Cc1cc(C)c(NC(=O)c2cn(C)nc2C)c(C)c1	2764881	QCEFRTZLLVYLNR-UHFFFAOYSA-N	257.337	2.906	0	50	CFAA	
Cc1ccnc(NC[C@H]2CCO[C@@H]2c2ccccc2)n1	328616031	ZPQLSYXAZCVIQA-HUUCEWRRSA-N	269.348	2.975	0	50	CFAA	
COc1cccc(CCCNC(=O)[C@H]2CC2(C)C)c1	121443627	HODUMJAITRDZJI-CQSZACIVSA-N	261.365	2.790	0	50	CFAA	
CO[C@H]1CCCN(Cc2cccc(Cn3cccn3)c2)C1	215281936	DQCFCTZOXMTSIT-KRWDZBQOSA-N	285.391	2.542	0	50	CFAA	
Cc1cccc(C)c1OCc1nc(-c2ccon2)no1	357359081	RXMOLLMRHYMLOC-UHFFFAOYSA-N	271.276	2.920	0	50	CFAA	
CCc1ncnc(N2CC[C@@H](Cc3ccncc3)C2)c1F	360694353	XGYFJNBZHWZNFM-ZDUSSCGKSA-N	286.354	2.642	0	50	CFAA	
C[C@H]1CN(C(=O)/C=C/c2ccccc2Cl)C[C@@H](C)N1	153635576	YEXOGRIHENIDLO-GRPTYIHUSA-N	278.783	2.562	0	50	CFAA	
CCc1ccc(CN(C)C(=O)c2ccc(O)c(F)c2)nc1	216167559	XRVVQHYLWUCMBB-UHFFFAOYSA-N	288.322	2.761	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(Cc2ccccc2F)CC1	262483339	YHNKMFCVLBLVHW-OAHLLOKOSA-N	279.355	2.943	0	50	CFAA	
CC(=O)c1cc(CN(C)[C@H](C)c2ccncn2)cs1	216271133	UDARBEVGTLMJGY-SNVBAGLBSA-N	275.377	2.934	0	50	CFAA	
CC(C)N(C(=O)c1ccc(-n2cnnc2)cc1)C1CCC1	607126912	PVNOYYRLABTZLY-UHFFFAOYSA-N	284.363	2.670	0	50	CFAA	
CC(C)n1ncc2c(NC3CC3)nc(Cl)nc21	40449986	PIFOHLSCHFFYNS-UHFFFAOYSA-N	251.721	2.635	0	50	CFAA	
C[C@@H]1C[C@@H](C)[C@H](C(=O)N2CCC=C(c3ccncc3)C2)O1	285705256	GRMSMJAXEAVUMT-XJKCOSOUSA-N	286.375	2.511	0	50	CFAA	
CCC1(CNC(=O)[C@H]2COc3ccccc3C2)CCC1	175678408	OAEWWVPBRSHLSR-CQSZACIVSA-N	273.376	2.934	0	50	CFAA	
COC(=O)c1sc(Br)cc1Cl	83351207	KZFLHAZJPKHZFW-UHFFFAOYSA-N	255.520	2.951	0	50	CFAA	
Cc1cc(C(=O)NC2CCC2)c2ccc(F)cc2n1	82156877	IUWVATFZXFTQLG-UHFFFAOYSA-N	258.296	2.965	0	50	CFAA	
Cc1ccc2c(c1)cc(CN1[C@H]3CC[C@@H]1[C@@H]1CNC[C@@H]13)n2C	426419750	KJHFQOVXIMBDEI-AMBYYYRHSA-N	295.430	2.669	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1n[nH]c(C(C)C)n1	426411246	GHYPRFNOXWFOPX-UHFFFAOYSA-N	261.325	2.921	0	50	CFAA	
CCCCn1nc(C2CC2)nc1-c1ccc(N)nc1	96132466	IBKNVEHNCKPRFF-UHFFFAOYSA-N	257.341	2.600	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H]2CCc3ccccc3C2)[nH]n1	91808022	ZEGSJNOHJLGUCY-CQSZACIVSA-N	283.375	2.650	0	50	CFAA	
CSCCC(=O)N1CCC[C@@](CO)(CC=C(C)C)C1	91793937	OYODQLGUJSDGBE-OAHLLOKOSA-N	285.453	2.697	0	50	CFAA	
CC(C)OC(=O)C1(CNC(=O)OC(C)(C)C)CC(F)C1	95743517	QEMDYXQBIIZSLS-UHFFFAOYSA-N	289.347	2.581	0	50	CFAA	
CSCc1noc(-c2ccc(-c3cc[nH]n3)cc2)n1	95354976	LHOADYATCNDVOW-UHFFFAOYSA-N	272.333	2.990	0	50	CFAA	
CCc1nc(CN(C)[C@@H]2CCCc3ccccc32)n[nH]1	244796124	RTITVFLYBTZPRU-CQSZACIVSA-N	270.380	2.877	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2	264982819	GYUUGLMPHVGKNQ-BPGGGUHBSA-N	257.333	2.532	0	50	CFAA	
CCCc1ccccc1NC(=O)NC[C@@H]1CCCN1	299773593	GFGLLAXHBQJQAZ-ZDUSSCGKSA-N	261.369	2.513	0	50	CFAA	
CCN1CCCC[C@H]1CNc1ncc(C(=O)O)cc1Cl	647450083	AOEUPHFZKJGXTJ-NSHDSACASA-N	297.786	2.720	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)N(C)Cc1ccoc1C	277185296	HIDHSHPBPDWKNH-KBPBESRZSA-N	265.353	2.752	0	50	CFAA	
CN(CCc1ccncc1)Cc1cnn(C(C)(C)C)c1	170594888	ZNPQBFDLLNMJDI-UHFFFAOYSA-N	272.396	2.708	0	50	CFAA	
C[C@@H](N[C@@H]1CCCC[C@H]1O)c1ccc2c(c1)OCCCO2	186786251	SEMYIZSFIITFEV-BPLDGKMQSA-N	291.391	2.802	0	50	CFAA	
O=C(O)CCN(C(=O)c1cscc1C(F)F)C1CC1	717217594	PFSZWWAERMQMLS-UHFFFAOYSA-N	289.303	2.765	0	50	CFAA	
C[C@@H](CCC(=O)NCc1cccc(CO)n1)c1ccccc1	580570291	UFEYZBZUYFHEIE-AWEZNQCLSA-N	298.386	2.774	0	50	CFAA	
Cc1nocc1NC(=O)N[C@H](CCCO)c1ccccc1	585119404	GPBWGNFTCGLJDL-CYBMUJFWSA-N	289.335	2.618	0	50	CFAA	
CCn1nnc(C)c1CNC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	585123802	SCQPJGLIZKADHN-YPMHNXCESA-N	292.427	2.685	0	50	CFAA	
Cc1ccc(CNc2c[nH]nc2C(F)(F)F)nc1	1658624603	YLRZLRLHBKZWOI-UHFFFAOYSA-N	256.231	2.744	0	50	CFAA	
CCOC(=O)c1cccc(NC(=O)c2ccco2)c1	146059	OLFYFSVQSTZMGA-UHFFFAOYSA-N	259.261	2.709	0	50	CFAA	
CO[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)c(C)c2)C1	1529092560	VCMUJWOSZQUWCR-CYBMUJFWSA-N	296.798	2.698	0	50	CFAA	
CC[C@@H](NCCSC(C)(C)C)c1noc(C)n1	242263399	XYUMMDFLGVRBDV-SNVBAGLBSA-N	257.403	2.950	0	50	CFAA	
CS[C@@H]1CC[C@H](N(C)C[C@@H](O)c2ccccc2)C1	229836881	OSWISLHGYOIZBU-RRFJBIMHSA-N	265.422	2.936	0	50	CFAA	
O=C(c1cn(CC2CCCCC2)nn1)N1CCCCCC1	11998776	VXQHXMALCFYLRZ-UHFFFAOYSA-N	290.411	2.875	0	50	CFAA	
Cc1cnc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)s1	12868741	QXQDAVQIAILCAO-OTYXRUKQSA-N	278.377	2.767	0	50	CFAA	
CN[C@@H](C)Cc1cc(OC)c(Br)cc1OC	13450454	GURVSGCCXMIFMQ-QMMMGPOBSA-N	288.185	2.617	0	50	CFAA	in-vitro
O=C(NCc1ccccn1)c1ccc(Cl)cc1F	14282941	RLAUFRTXJDNQHX-UHFFFAOYSA-N	264.687	2.804	0	50	CFAA	
CCCNC(=O)C1CCN(Cc2ccc(F)cc2)CC1	16607432	RKWCJUFCCBXSJD-UHFFFAOYSA-N	278.371	2.564	0	50	CFAA	
Cc1cccc(C)c1OCCCCN1CCOCC1	19607396	LILWJBWPSHWIHF-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
CN(Cc1ccsc1)C(=O)[C@@H]1Cc2ccccc2O1	19743802	SFJGZJVXQKMHPY-AWEZNQCLSA-N	273.357	2.710	0	50	CFAA	
CC(C)(C)OC(=O)N1CC([C@@H](O)c2ccccc2)C1	205682776	SOIKBSUWZYFZLP-ZDUSSCGKSA-N	263.337	2.587	0	50	CFAA	
O=C(Nc1cc(C(F)(F)F)ccc1F)N[C@H]1CCOC1	159348844	VTSHBIZDNNILPP-QMMMGPOBSA-N	292.232	2.755	0	50	CFAA	
CC(=O)Nc1nc(CN[C@H]2CC(C)(C)OC2(C)C)cs1	132576019	LAWZDABZYIZRFF-NSHDSACASA-N	297.424	2.537	0	50	CFAA	
Cc1ncsc1CNC(=O)[C@H]1CCc2ccccc2C1	574576829	RZRDQGXBPBSILQ-AWEZNQCLSA-N	286.400	2.873	0	50	CFAA	
CC(C)(C)c1cc2c(NCC3=CCOCC3)nccn2n1	397904945	ZDPYKJDDSVMWNV-UHFFFAOYSA-N	286.379	2.785	0	50	CFAA	
Cc1cocc1C(=O)N[C@H]1C[C@H](C(=O)O)c2ccccc21	902018653	UJFXVFKWYJTPDL-JSGCOSHPSA-N	285.299	2.631	0	50	CFAA	
C[C@@H]1C[C@H](CNC(=O)c2cc3sccc3cn2)CCO1	1875294169	CFDQXNCPHHFQFC-GHMZBOCLSA-N	290.388	2.841	0	50	CFAA	
O=C(OCC[C@@]12CCC[C@@H]1C2)c1nc[nH]c2nccc1-2	1875315722	FOUDRUZEXKRENR-MEBBXXQBSA-N	271.320	2.647	0	50	CFAA	
O=C(Nc1ccccc1OC[C@@H]1C[N@@]1CC1CC1)C1CC1	1875380829	BDZSACYKMWMLFR-IFXJQAMLSA-N	286.375	2.508	0	50	CFAA	
Cc1ccc(C(=O)N[C@@]2(CO)CC[C@H](C)C2)c(F)c1F	1875330607	VEGMEVPTBOJQRA-VFZGTOFNSA-N	283.318	2.554	0	50	CFAA	
Cn1ncc(CN[C@@H]2CCCC[C@@H]2F)c1C1CC1	895746427	NDQYXRGVNIIQRT-QWHCGFSZSA-N	251.349	2.668	0	50	CFAA	
C[C@H](N)[C@H]1CCCCN1C(=O)[C@H]1CSc2ccccc21	252648985	WMLUMAYVLRHNHA-FPMFFAJLSA-N	290.432	2.604	0	50	CFAA	
O=C(O)c1ccccc1CN1CCC2(CCCO2)CC1	71730659	QRQZTHLFPCCVAG-UHFFFAOYSA-N	275.348	2.530	0	50	CFAA	
c1cncc(CCCNc2cc(C3CC3)ncn2)c1	91548185	SDCAXJZLFAIEGW-UHFFFAOYSA-N	254.337	2.794	0	50	CFAA	
CCCCc1ccc(-c2nc(COC)n(C)n2)cc1	2100556757	GWYJWSAJKULIML-UHFFFAOYSA-N	259.353	2.971	0	50	CFAA	
c1ccc2c(c1)cnn2[C@@H]1CCN(c2ccncc2)C1	2325741913	HXENABDLHKMBIH-OAHLLOKOSA-N	264.332	2.883	0	50	CFAA	
COc1ccc2cccnc2c1C(=O)N(C)C1CCC1	2325767678	WLJPKSGPFDOXTL-UHFFFAOYSA-N	270.332	2.868	0	50	CFAA	
O=C1C[C@@H](C(=O)N2CC[C@H](C3CCC3)C2)C2(CCC2)C1	2325780019	AJYFAYVQECEAMV-ZFWWWQNUSA-N	275.392	2.784	0	50	CFAA	
CC[C@H](C)C(=O)C(=O)NC1CC2(C1)CC1(CCC1)C2	2325811307	NPMTXEJVRDAGCL-NSHDSACASA-N	263.381	2.831	0	50	CFAA	
CCOC(=O)C[C@@H](C)NC(=O)c1ccc(CC2CC2)cc1	2325826543	FJZKRJWUKAZKDA-GFCCVEGCSA-N	289.375	2.711	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)NCC[C@H]1CC2CCC1CC2	2325843115	VPUXXTGGSWOFSG-JKZOPUQSSA-N	250.386	2.910	0	50	CFAA	
O=C(NCCc1c[nH]c2ccccc12)c1cccnc1	4164	ZDAZUJBASMCUAK-UHFFFAOYSA-N	265.316	2.535	0	50	CFAA	biogenic,in-man
Cc1ccc(C(C)C)c(OC[C@@H](O)CNC(C)C)c1	283921	JROAPJGDJGDCME-AWEZNQCLSA-N	265.397	2.856	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)CC(C)C)cc1	342031	WBJAVQOQSOXCAS-UHFFFAOYSA-N	250.367	2.854	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)c2ccccc2)cc1	395701	LTXKTVPZMGKIPN-UHFFFAOYSA-N	255.273	2.566	0	50	CFAA	
O=C1[C@@H](c2ccccc2)NC(=S)N1c1ccccc1	849587	NOOPLYYILFCGRQ-CYBMUJFWSA-N	268.341	2.649	0	50	CFAA	
Nc1ccc(Br)cc1C(=O)c1ccccn1	2004024	KHVZPFKJBLTYCC-UHFFFAOYSA-N	277.121	2.657	0	50	CFAA	in-vitro
CSCC[C@H](N)C(=O)Nc1ccc2ccccc2c1	2169530	CHWHUPKCZKLQIM-AWEZNQCLSA-N	274.389	2.859	0	50	CFAA	in-vitro
FC(F)(F)c1ccc(-c2cnc3cnccn23)cn1	2356156503	FDLAVAIPXJWDRC-UHFFFAOYSA-N	264.210	2.810	0	50	CFAA	
CCN(CC)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1	2841056	CDSQSNFZPXIGTM-UHFFFAOYSA-N	288.269	2.512	0	50	CFAA	
CC(C)c1cccc(OCCCCNCCO)c1	2933279	SXWXHOGSLCGTNT-UHFFFAOYSA-N	251.370	2.551	0	50	CFAA	
COC(=O)Cn1c(SC(C)C)nc2ccccc21	6700556	PRTDPQPDLXFSCI-UHFFFAOYSA-N	264.350	2.710	0	50	CFAA	
CC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2)C1	7917650	JNYVDVOOYWTSJR-LLVKDONJSA-N	280.755	2.537	0	50	CFAA	
Cn1cc(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)c(C2CC2)n1	342716997	BRFVULZZHKWULC-DZGCQCFKSA-N	287.407	2.996	0	50	CFAA	
O=C([C@H]1CCOC1)N1CC[C@@H](C(F)(F)F)C2(CCC2)C1	225766016	NMQROWKLQRZEOS-WDEREUQCSA-N	291.313	2.604	0	50	CFAA	
O=C(Cn1ccc2ccccc21)NC[C@H]1C[C@H]2C=C[C@H]1C2	101625033	NNNRSBGXMOUBQE-CWRNSKLLSA-N	280.371	2.970	0	50	CFAA	
CN1CCN(CCOc2ccc(Cl)c(Cl)c2)CC1	20118376	LQIJGUKTBDKXHB-UHFFFAOYSA-N	289.206	2.620	0	50	CFAA	
Cc1ccc(Sc2cc3c(cc2N)n(C)c(=O)n3C)cc1	65363448	GZVLXVNUVYLQNS-UHFFFAOYSA-N	299.399	2.919	0	50	CFAA	
CCOc1ncccc1C(=O)N(C)[C@@H](C)c1ccncc1	67983106	MZALRKZGYFHKLR-LBPRGKRZSA-N	285.347	2.709	0	50	CFAA	
COc1ccc(-c2nc(C(N)=O)cs2)c2ccc(C)nc12	67563221	LUDAAFUOBMYNBG-UHFFFAOYSA-N	299.355	2.774	0	50	CFAA	
O=C(c1cccc2ccnn12)N1CCC[C@@H]1c1nccs1	72173703	XDDATOFFSXQRJC-GFCCVEGCSA-N	298.371	2.768	0	50	CFAA	
CC[C@H](Nc1cc(C)nc2c(C)c(C)nn12)c1ccnn1C	72427327	KHKBSTRGGDBZPC-ZDUSSCGKSA-N	298.394	2.951	0	50	CFAA	
Cc1cnc(NC[C@H]2OCCc3ccccc32)nc1C	362706242	PCWSPRGGLIOFTM-OAHLLOKOSA-N	269.348	2.819	0	50	CFAA	
COc1ccnc(NC(=O)[C@@H]2CCc3ccccc32)c1	334176338	CNYDRAOUJJHFPO-CQSZACIVSA-N	268.316	2.759	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cccc(C=O)c2C1	238147962	LUCQWNKGAQWTJG-UHFFFAOYSA-N	261.321	2.792	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](O)CN2c2cccc(C)n2)c1	283351391	BNZUVRLFTFZDCD-GDBMZVCRSA-N	284.359	2.711	0	50	CFAA	
COC1(c2nc(Cc3ccccc3C)no2)CCOCC1	283813565	JHLDAJKIRSHYGJ-UHFFFAOYSA-N	288.347	2.621	0	50	CFAA	
O=C(C1=CCCCC1)N1CCC[C@H]([C@H]2CCOC2)C1	336015497	UQIKVOKVQFKVQB-GJZGRUSLSA-N	263.381	2.762	0	50	CFAA	
CN(C)c1ncccc1C(=O)N1CC2(CCC2)[C@H]1C1CC1	336103015	MKTNNQSPEFDYJI-CQSZACIVSA-N	285.391	2.552	0	50	CFAA	
Cc1c(NC(=O)c2cccc(OC(F)F)c2)cnn1C	138804191	WHJTZFBIYHBGDP-UHFFFAOYSA-N	281.262	2.582	0	50	CFAA	
C[C@H](C(=O)NCc1nc(C(F)(F)F)cs1)C1CC1	175356260	MUDRTNXVOIFOIX-LURJTMIESA-N	278.299	2.824	0	50	CFAA	
CCOC(=O)C(=O)c1c(OC)ccc2ccccc12	43209632	OXRCZTZTSFVFEE-UHFFFAOYSA-N	258.273	2.594	0	50	CFAA	
COc1ccc(NC(=O)NC[C@@H]2CCCCCN2)c(C)c1	97547445	VSCVBXWXIWVLBT-ZDUSSCGKSA-N	291.395	2.657	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H]1C1CC1	91645897	BUPIKUPXJDXXDU-UONOGXRCSA-N	279.767	2.883	0	50	CFAA	
Cc1noc(C)c1CNC(=O)N1CCC[C@@H]1C(C)C	140222390	MYJWNVAVGMPYLC-CYBMUJFWSA-N	265.357	2.621	0	50	CFAA	
Cn1cc(C(=O)N2CC[C@@H](O)C23CCCC3)c2ccccc21	293808954	CKCZFJPXOBHFAF-MRXNPFEDSA-N	298.386	2.698	0	50	CFAA	
Cc1cnc(NCCN2CC[C@H](c3ccccc3)C2)nc1	95359327	XFWLXDBRTZLKMV-INIZCTEOSA-N	282.391	2.686	0	50	CFAA	
CCCNC(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1	95384376	AFMZUPUUODHJPM-CQSZACIVSA-N	290.363	2.684	0	50	CFAA	
Cc1cnn(CCC(=O)N(C)c2ccccc2C)c1	623012481	YDJIVKDDTPEMNK-UHFFFAOYSA-N	257.337	2.553	0	50	CFAA	
Fc1cccc(F)c1CN1CCCC[C@@H]1c1nc[nH]n1	182750503	OLGRFLRCZUADOD-CYBMUJFWSA-N	278.306	2.810	0	50	CFAA	
CCOC(=O)COc1ccc(NC(=O)C2CCCC2)cc1	184190871	OFYIRCLOUJVSPV-UHFFFAOYSA-N	291.347	2.757	0	50	CFAA	
OC[C@]1(c2ccccc2)CCN(Cc2ccsc2)C1	291299443	QLETXNTTWNWIBU-INIZCTEOSA-N	273.401	2.884	0	50	CFAA	
CC(C)C[C@@H](NC(=O)c1csc(N)n1)c1cccnc1	299770828	RIYFUTVTADCJEI-LLVKDONJSA-N	290.392	2.638	0	50	CFAA	
O=C(O)c1cccc(CN2CCCC[C@@H]2c2cccnc2)n1	584897012	KBZCSYAZVLPYTA-MRXNPFEDSA-N	297.358	2.902	0	50	CFAA	
O=C1CS/C(=C2\CCCc3cc4c(nc32)CCCC4)N1	585157934	QNKOXJPXBFHPJI-FOWTUZBSSA-N	286.400	2.828	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)CC1(C)C	218758426	HSRAUAJAJOJIDP-SNVBAGLBSA-N	271.357	2.887	0	50	CFAA	
C[C@@H](CNC(=O)NCc1cnc(Cl)s1)C1CC1	864095742	ZKKLBZHKMUXTTN-ZETCQYMHSA-N	273.789	2.642	0	50	CFAA	
CC[C@@H]1c2ccccc2CCN1Cc1nnnn1C(C)(C)C	170596766	NHSDPBDFSBHTCL-OAHLLOKOSA-N	299.422	2.938	0	50	CFAA	
Cc1ccc(=O)n(C/C=C/c2ccc(Cl)cc2)n1	170604836	TYIVKFPSGPSHTM-NSCUHMNNSA-N	260.724	2.919	0	50	CFAA	
CCOc1cnc(-c2noc([C@@H]3CC=CCC3)n2)cn1	277923344	QBDIFNJXPKMZAJ-SNVBAGLBSA-N	272.308	2.749	0	50	CFAA	
COc1cc(NC(=O)N2CCC[C@@](C)(O)C2)ccc1Cl	194406148	FRLMONWUQNHXHI-CQSZACIVSA-N	298.770	2.727	0	50	CFAA	
C[C@@H](CC1CC1)NC(=O)c1cc(N2CCCC2)ccn1	194701176	VOHFBHFZEPVAHF-LBPRGKRZSA-N	273.380	2.600	0	50	CFAA	
c1ccc(-n2cnnc2CN[C@@H]2CCCSCC2)cc1	585093614	NNSKYMOEIGOULC-CYBMUJFWSA-N	288.420	2.643	0	50	CFAA	
COC(=O)c1occc1NC(=O)c1ccoc1C1CC1	585124890	YMDJULWLSQSPFB-UHFFFAOYSA-N	275.260	2.789	0	50	CFAA	
C[C@@H](Cc1ccco1)NC(=O)c1cc(O)nc(C2CC2)c1	771094821	LDTBCFUMHHQLSS-JTQLQIEISA-N	286.331	2.619	0	50	CFAA	
Cc1csc(C(=O)N2CC[C@@H](c3nc(C)cs3)C2)n1	1649946067	YMLRGAZKQZDWRY-SNVBAGLBSA-N	293.417	2.846	0	50	CFAA	
CCc1c(C)nn(C)c1NC(=O)c1ccc(OC)c(C)c1	1506395903	CSWZYQDPWVDXGA-UHFFFAOYSA-N	287.363	2.860	0	50	CFAA	
CCN(C)C1(CNc2ncc(F)c(NC)n2)CCCCC1	1506425655	MNMYUASMMJHVJH-UHFFFAOYSA-N	295.406	2.724	0	50	CFAA	
CCOCCC(=O)Nc1c(C)c(-c2ccccc2)nn1C	1506419795	XHPREAXFFGDOEG-UHFFFAOYSA-N	287.363	2.761	0	50	CFAA	
COc1nccnc1NC1CCN(c2cccc(C)c2)CC1	1529173883	QTGRCUAJTYMFIN-UHFFFAOYSA-N	298.390	2.875	0	50	CFAA	
O=C(O)c1sc(Br)cc1Br	320886	YWOSIPRAZKDEIL-UHFFFAOYSA-N	285.944	2.971	0	50	CFAA	in-vitro
CCOC(=O)[C@H](CC)P(=O)(OCC)OCC	2046144	GYUCVQSNZFRDRL-VIFPVBQESA-N	252.247	2.594	0	50	CFAA	in-vitro
Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1	143053274	PAPFUGRENUWNNG-JJRVBVJISA-N	271.408	2.579	0	50	CFAA	
CC(C)n1cc[n+](CCCC[n+]2ccn(C(C)C)c2)c1	1775975578	IVQHKIKINSWPDJ-UHFFFAOYSA-N	276.428	2.507	0	50	CFAA	
Cc1c(CN(C)CC[C@H]2COCCO2)[nH]c2ccccc12	1775982709	OERULTNZMLPIDU-AWEZNQCLSA-N	288.391	2.714	0	50	CFAA	
COC(=O)c1occc1/C=C/c1ccc2c(c1)OCO2	2532361	ZLGVRAYWRXVPPN-DUXPYHPUSA-N	272.256	2.965	0	50	CFAA	
O=C(/C=C/c1ccccc1)NCc1nc2ncccc2o1	1857692621	MVANKELTFWSPFZ-CMDGGOBGSA-N	279.299	2.552	0	50	CFAA	
CCn1ccnc1-c1nccn1CC[C@H]1CCCOC1	1857711201	NLVZXEXTOMFBRA-CYBMUJFWSA-N	274.368	2.583	0	50	CFAA	
O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1	1759946	VTDMBRAUHKUOON-UHFFFAOYSA-N	256.257	2.674	0	50	CFAA	in-vitro
COc1cc(NC(=O)N2CC(C)(C)[C@H]2C(C)C)ccn1	332484714	WHTNYSFLELKAGJ-CYBMUJFWSA-N	277.368	2.989	0	50	CFAA	
COc1ccncc1CNC(=O)c1coc2ccccc12	348410298	OFYAIPKLXGOLBC-UHFFFAOYSA-N	282.299	2.766	0	50	CFAA	
CN(C(=O)Cc1c[nH]c2ncccc12)c1ccccc1	154515506	YSWPHADXYBFHQB-UHFFFAOYSA-N	265.316	2.768	0	50	CFAA	
CC[C@@H](C(=O)Nc1nnc2n1CCCC2)c1ccccc1	162457288	AWJIJWSZWOUVLK-CYBMUJFWSA-N	284.363	2.747	0	50	CFAA	
O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1	19372098	VFSAEAGKVBCUNE-UHFFFAOYSA-N	280.371	2.645	0	50	CFAA	
C[C@@H](c1nc2ccccc2o1)N(C)CCc1ncccn1	1875275102	XPWOGFCSWKOTSB-LBPRGKRZSA-N	282.347	2.853	0	50	CFAA	
C[C@H]1CCC[C@H](N2CCN(C(=O)c3ccco3)CC2)C1	239056	VIVZJZMYIFYJPB-KBPBESRZSA-N	276.380	2.616	0	50	CFAA	
CC1=CC[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C1	282142	OFLRPYULSKYNBY-UONOGXRCSA-N	255.317	2.841	0	50	CFAA	
Cc1cc2oc(C(=O)N3CCN(C)CC3)c(C)c2cc1C	353008	DXWUVQURVWVSIH-UHFFFAOYSA-N	286.375	2.746	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2ccccc2Cl)C[C@H](C)O1	396871	DYMNXUKURZDBRP-UWVGGRQHSA-N	268.744	2.981	0	50	CFAA	
COC(=O)C(C)(C)OC(=O)Nc1ccccc1Cl	399185	FRNBHMLGRYBBCR-UHFFFAOYSA-N	271.700	2.840	0	50	CFAA	
COC(=O)c1conc1-c1cccc(Br)c1	435731	BUKSPGJBGRSIJJ-UHFFFAOYSA-N	282.093	2.891	0	50	CFAA	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)cc1	1193705	KQNYGEVMQQEVLC-HNNXBMFYSA-N	299.326	2.641	0	50	CFAA	
CCCC[C@H](Sc1nc(C)cc(C)n1)C(=O)O	2360240	OCUCMKVHMGZUEP-JTQLQIEISA-N	254.355	2.829	0	50	CFAA	
N=C1Nc2nc3ccccc3n2[C@H](c2ccc(F)c(F)c2)N1	2392057	PIGUXFOZLWMVIW-CYBMUJFWSA-N	299.284	2.811	0	50	CFAA	
Cc1nc(N[C@@H]2CC(=O)N(c3ccccc3)C2)nc(C)c1C	2356144699	JDYQOYSSPHAPBD-CQSZACIVSA-N	296.374	2.619	0	50	CFAA	
Cc1nnc2sc(-c3ccccc3Br)nn12	4867348	CDQUAYPFMJMCSX-UHFFFAOYSA-N	295.165	2.924	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NC1CCCCCC1)OC2=O	6697975	BLEGMXKBXBJXMH-SJORKVTESA-N	293.407	2.947	0	50	CFAA	
Cc1ccnc(SCC(=O)Nc2ccc(F)cc2F)n1	6699730	YMILOJJMOMPTRB-UHFFFAOYSA-N	295.314	2.794	0	50	CFAA	
C[C@H]1CN(c2nc3cc(F)ccc3o2)[C@@H](C)CO1	225431688	FVEWJMSDZMSRKO-IUCAKERBSA-N	250.273	2.581	0	50	CFAA	
CC[C@@H](Cn1cncn1)NCc1ccc(SC)cc1	225412262	ZURHSILKIUGUAU-ZDUSSCGKSA-N	276.409	2.568	0	50	CFAA	
Cc1nc(C(=O)N[C@@H](C)CCc2ccccc2)co1	22538462	KCQWODRYZUIKSI-NSHDSACASA-N	258.321	2.734	0	50	CFAA	
CC1(C)CC[C@@H](CNC(=O)c2c[nH]c(C(F)(F)F)c2)O1	347547868	UMWSPAMZLPGIIZ-VIFPVBQESA-N	290.285	2.721	0	50	CFAA	
Cc1ccc(Oc2ncccc2CNC(=O)C2CC2)cn1	67642688	XWNNPKTXVLFSIZ-UHFFFAOYSA-N	283.331	2.604	0	50	CFAA	
CCc1cnc(N2Cc3cnc(CC(C)C)nc3C2)nc1	67846854	IDNNRERBUGQKKM-UHFFFAOYSA-N	283.379	2.548	0	50	CFAA	
O=C(O)C[C@H]1C(=O)/C(=C/Nc2ccccc2)SC1=S	22018689	KXRSJMKDGUUNRG-CBFJXKFUSA-N	293.369	2.674	0	50	CFAA	
CCC1(CO)CCN(C(=O)NC[C@H]2CC=CCC2)CC1	119447940	IYCOJUOUPQCOCD-AWEZNQCLSA-N	280.412	2.537	0	50	CFAA	
Cc1nc(CN2CCCCCCC2)n(-c2ccccn2)n1	65489529	UFVXGUVGKROERD-UHFFFAOYSA-N	285.395	2.737	0	50	CFAA	
OC[C@H]1CC[C@@H](NCc2cc3ccccc3nc2O)CC1	151396918	XTVKORBKYDMCIC-NNUKFRKNSA-N	286.375	2.581	0	50	CFAA	
C[C@H]1CN(C(=O)CCC2CCCCC2)C[C@H](C)O1	466117	NRAXAGZJTDYJOX-STQMWFEESA-N	253.386	2.983	0	50	CFAA	
CN(CCN1CCCCC1=O)Cc1cccc2cc[nH]c12	216289794	AZJADJVSUGHKDN-UHFFFAOYSA-N	285.391	2.612	0	50	CFAA	
Cc1ccc(C(C)(C)NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cn1	253420312	WFGUVXPPCOIIQB-YDHLFZDLSA-N	270.376	2.954	0	50	CFAA	
CC(C)Oc1ccc(Cl)cc1C(=O)N1CCC(N)CC1	236648891	MPOSVEHODNNHDR-UHFFFAOYSA-N	296.798	2.691	0	50	CFAA	
O=C1[C@@H]2CCCCN2C(=O)N1[C@H]1[C@@H]2c3ccccc3CC[C@H]21	241287055	LJLWMLLEVIVEQC-QKPAOTATSA-N	296.370	2.532	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2ccc(O)c(C)c2)C1	77459150	FHALKNUYVHSNCZ-AWEZNQCLSA-N	291.391	2.979	0	50	CFAA	
COCc1cccc(CN(CCO)[C@H]2CC[C@@H](C)C2)c1	242339306	ZGRSCPDOJLDMJB-PBHICJAKSA-N	277.408	2.816	0	50	CFAA	
Cc1ccccc1CC[C@H]1CCCN(C(=O)C2(N)CC2)C1	71753260	QHHMVRNIGLLYHE-OAHLLOKOSA-N	286.419	2.658	0	50	CFAA	
CC[C@H](OC1CCCCC1)C(=O)NN1CCCCC1	128470971	FIGVTKGETQBRTD-AWEZNQCLSA-N	268.401	2.631	0	50	CFAA	
N=C(O)[C@@H]1CC[C@H](NC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2CC3)C1	333769216	FCICILHZKJKBGQ-HPCHECBXSA-N	291.395	2.592	0	50	CFAA	
CC(C)Nc1nc(N)c(C(=O)c2ccccc2)s1	35323985	WHJIFFVMTRXENN-UHFFFAOYSA-N	261.350	2.777	0	50	CFAA	
CCn1ccnc1[C@@H](C)NC(=O)c1cc[nH]c1C1CCC1	456356406	OQTVGZWIQUQKAY-LLVKDONJSA-N	286.379	2.990	0	50	CFAA	
C[C@H]1OCCN(Cc2ccco2)[C@@H]1c1nc(C2CC2)no1	284613188	MGYWXOQSMJLBIJ-MFKMUULPSA-N	289.335	2.502	0	50	CFAA	
Cc1ccc2c(C)c(C(=O)N3CCc4[nH]cnc4C3)oc2c1	95375414	AVYMOXRWTDSTQD-UHFFFAOYSA-N	295.342	2.971	0	50	CFAA	
FC(F)(F)CN1CC[C@H](NCc2cccc3[nH]ccc23)C1	237867966	FZLGTNXTRWLZON-LBPRGKRZSA-N	297.324	2.894	0	50	CFAA	
c1cc2c(cc1-c1cnn(CC3CC3)c1)OCCO2	96132991	YTPWGKWGTZQYOQ-UHFFFAOYSA-N	256.305	2.731	0	50	CFAA	
OC1(CN[C@H]2CCCC[C@@H]2c2ccccc2)CCOCC1	162597167	RJDJLNDPZRNWSN-SJORKVTESA-N	289.419	2.844	0	50	CFAA	
CCOCCN1CCC[C@@H](c2ccc(C(=O)O)cc2)C1	95377092	KBLOLBPYSILVOW-OAHLLOKOSA-N	277.364	2.601	0	50	CFAA	
CN(C)C(=O)c1cccnc1C[C@H]1COc2ccccc2C1	91656586	VBNGETRGELORCN-ZDUSSCGKSA-N	296.370	2.577	0	50	CFAA	
COC[C@@H](C)C(=O)N1CCC[C@H]1CC(=O)c1ccccc1	267988275	JTRLYCMOLHKWIC-HIFRSBDPSA-N	289.375	2.533	0	50	CFAA	
O=c1c2ccncc2ncn1[C@@H]1CCc2ccccc2C1	584885968	YUOLYSDWZKCUEL-CQSZACIVSA-N	277.327	2.522	0	50	CFAA	
O=C(Nc1ccncn1)N1CCCCc2ccccc21	930941572	UAOJJAMRWANHLJ-UHFFFAOYSA-N	268.320	2.851	0	50	CFAA	
C[C@]1(O)CCN(Cc2ccncc2)C[C@H]1Cc1ccccc1	1565512940	WBZHWNSKYKDDGM-MOPGFXCFSA-N	296.414	2.897	0	50	CFAA	
CC/C=C(\C)C(=O)NCC(=O)Nc1cccc2ncccc12	221759791	LPVJBQSAFUCDRK-WUXMJOGZSA-N	297.358	2.646	0	50	CFAA	
Cc1noc(CN(C)[C@]2(c3ccccc3)CCCCC2=O)n1	276408941	GUYLBVBQBZGENE-KRWDZBQOSA-N	299.374	2.848	0	50	CFAA	
Fc1ccc(OC(F)F)c(COCc2ncc[nH]2)c1	657254931	FMLMOMJKLMGXIL-UHFFFAOYSA-N	272.226	2.867	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC(N2CCC2)CC1	585127541	CPQFPVJDENDUFP-SOUVJXGZSA-N	276.424	2.509	0	50	CFAA	
C[C@]1(C(=O)NCCCc2cnoc2)C[C@H]2CC[C@H]1C2	1615545546	AQSVLCFHIPFNDT-WHOFXGATSA-N	262.353	2.550	0	50	CFAA	
CCCC[C@H]1CN(c2noc(CC)n2)C[C@@H](C2CC2)O1	1615736639	MYVJJRWMGBPKKJ-STQMWFEESA-N	279.384	2.806	0	50	CFAA	
CCc1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1	442402	LOJRHZKWIGIKBC-UONOGXRCSA-N	273.332	2.855	0	50	CFAA	
CN(CCCOc1ccc(F)cc1)C[C@@]1(C)CCN(C)C1	1529120407	ZHKKSDYRLPUDPU-QGZVFWFLSA-N	294.414	2.868	0	50	CFAA	
O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1CCSC1=O	465119	LBHGBGCWVISPQM-ZXCPCRMDSA-N	281.764	2.502	0	50	CFAA	
C[C@]1(O)CN(Cc2ccccc2)[C@H](c2ccccc2)C[C@@H]1O	5530985	VAKBKORICCUVPK-FHWLQOOXSA-N	297.398	2.746	0	50	CFAA	
CC(C)Cc1c[nH]c(C(=O)N2CCC[C@@]2(C)CCCO)c1	413663173	COWMPQWPQCWVSJ-KRWDZBQOSA-N	292.423	2.980	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(Br)cc1	3164779	FZMGMDLGMVXWCF-UHFFFAOYSA-N	256.143	2.977	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc(Cl)c1	4241081	BGMKFLAFNZFBBB-JTQLQIEISA-N	285.727	2.990	0	50	CFAA	biogenic,in-vitro
CCCNC(=O)c1ccc(N2CCCc3occc3C2)nc1	377179497	NLJSQSXLZYERKS-UHFFFAOYSA-N	299.374	2.767	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1NC(=S)NC1CCCCC1	307165	WWSKCEVVJZTNLB-VXGBXAGGSA-N	269.458	2.961	0	50	CFAA	
CCC[C@@H]1C[C@H](c2nc(-c3nc(C)c[nH]3)no2)CCO1	864097141	OFBDVUBORWVDFJ-GHMZBOCLSA-N	276.340	2.831	0	50	CFAA	
c1ccc(-c2nccc(N[C@H]3CN4CCC3CC4)n2)cc1	1155662468	FMWHSVJEOYXFON-HNNXBMFYSA-N	280.375	2.650	0	50	CFAA	
Cc1nc(-c2ccccn2)cc(=NC[C@@]2(C)CCCCO2)[nH]1	1875272071	GZJWSHWNLUUYBN-QGZVFWFLSA-N	298.390	2.640	0	50	CFAA	
COc1cc2ccncc2cc1OC[C@H]1C[N@@]1C1CCC1	1875380606	UARDPZQBTQBGEH-BEFAXECRSA-N	284.359	2.859	0	50	CFAA	
CCOCCNc1cccc(-n2cnc3ccccc32)n1	891884746	OKJRQGFGWQHQBC-UHFFFAOYSA-N	282.347	2.869	0	50	CFAA	
Cc1nc(CN[C@@H]2COc3ccccc3C2)cs1	20774078	QSLHFFITILCFGD-LBPRGKRZSA-N	260.362	2.545	0	50	CFAA	
C[C@H](NCc1n[nH]cc1Br)C(C)(C)C(F)F	657887649	DWAIATQMTJKHAQ-LURJTMIESA-N	296.159	2.942	0	50	CFAA	
CC(C)=CCC[C@@H](C)NCCN1CCCCC1=O	670449515	JRMDHWVULWRKPL-CQSZACIVSA-N	252.402	2.723	0	50	CFAA	
Cc1nc(NCCn2cnc(C)c2C)c2ccsc2n1	825268951	DEFBYVBWFYXMGC-UHFFFAOYSA-N	287.392	2.925	0	50	CFAA	
O=C(O)Cc1cccc(-c2cnn3ccccc23)c1	1875251563	VQTJXGBEPKHFGC-UHFFFAOYSA-N	252.273	2.628	0	50	CFAA	
Cc1cnc(Cl)cc1NC(=O)N=c1cc(C2CC2)[nH][nH]1	2325781945	HMTRSNYEXPUYRF-UHFFFAOYSA-N	291.742	2.710	0	50	CFAA	
CN(C)c1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1	2325875496	ULPQOJAAOSQAOF-UHFFFAOYSA-N	267.332	2.788	0	50	CFAA	
CC1CCN(C(=O)NC(=O)c2ccc(Cl)cc2)CC1	81913	HONHCMAMWLDRGG-UHFFFAOYSA-N	280.755	2.922	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccsc2)NC(=O)N1C	182970	LAPSICMFUIXQHS-LBPRGKRZSA-N	294.376	2.670	0	50	CFAA	
O=C(NCCc1c[nH]c2ccccc12)c1ccco1	185689	DRMVPEKPNDBZMT-UHFFFAOYSA-N	254.289	2.733	0	50	CFAA	biogenic
Cc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1C	2494688	OKVIRMQUXHFLDJ-UHFFFAOYSA-N	274.364	2.691	0	50	CFAA	
CCC(=O)OC[C@@]12CO[C@@H](C)[C@@H](C1)C(C)=C[C@@H]2C	4023139	CFWHSBTYFLJKKI-ABHRYQDASA-N	252.354	2.947	0	50	CFAA	biogenic
O=C(C[C@H](Nc1ccc(F)cc1)C(=O)O)c1ccccc1	4197487	XDUQPIIEEWRWQW-AWEZNQCLSA-N	287.290	2.964	0	50	CFAA	
Cc1ccc2nc(SCC(=O)N3CCCCC3)[nH]c2c1	6536787	ORAVLSXEEUZPAJ-UHFFFAOYSA-N	289.404	2.976	0	50	CFAA	
CC(=O)OC[C@H]1CCC(=O)N(C)[C@@H]1c1cccc(Cl)c1	225407829	VHBWHOSFACVPIV-IUODEOHRSA-N	295.766	2.813	0	50	CFAA	
CC(C)Cn1ccnc(Oc2cncc(Cl)c2)c1=O	225508773	JOJUXNKHPPVWPF-UHFFFAOYSA-N	279.727	2.740	0	50	CFAA	
c1ccc([C@H]2C[C@H]2CNc2ncnc3oncc23)cc1	225504142	BQBXZGIDBDSQBR-NWDGAFQWSA-N	266.304	2.833	0	50	CFAA	
Cc1ccc(C)c(OCCN2CCN(C)CC2)c1Cl	20653431	HASASJVUHIWRKD-UHFFFAOYSA-N	282.815	2.583	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)NCCc3c[nH]cn3)c(C)c2c1	67678658	PIYMRASRMQVEDD-UHFFFAOYSA-N	296.374	2.789	0	50	CFAA	
CCc1[nH]c(SCC(=O)NC2CCCCC2)nc1C	20095062	LGZWCQRVFQQVOD-UHFFFAOYSA-N	281.425	2.822	0	50	CFAA	
Cc1ccc(-n2nc(C)nc2[C@H](O)C(C)C)c(C)c1	65382596	LAJLQEPCFVSBDK-CQSZACIVSA-N	259.353	2.882	0	50	CFAA	
O=C(O)c1ccc2ncccc2c1Br	306701632	GVQNRMZMZRKAEK-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
Cc1nccn1-c1ccccc1CN[C@H]1CCSC1	65435771	JXUPTQMEJYMRGM-AWEZNQCLSA-N	273.405	2.776	0	50	CFAA	
CCOC(=O)Cc1ccc(C)c(Br)c1	173973832	YNYLPGRUDFNAQO-UHFFFAOYSA-N	257.127	2.863	0	50	CFAA	
CCc1noc([C@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1	229089258	JUSRPTJAQIUFOY-DTWKUNHWSA-N	277.290	2.967	0	50	CFAA	
CCc1cnc(C)nc1N(C)Cc1ncccc1C	65527154	IVIAMNPTWYKNAD-UHFFFAOYSA-N	256.353	2.687	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(c2c[nH]c3ncccc23)CC1	252507528	WNYWZRKPOJWMAV-CQSZACIVSA-N	287.363	2.606	0	50	CFAA	
Cc1nn(C)c(C)c1OCC(=O)N(C)C1CCCCCC1	122095837	BRRAVXHZZWKDPF-UHFFFAOYSA-N	293.411	2.597	0	50	CFAA	
C[C@@H]1OCC[C@@]12CN(CCCCC(F)(F)F)C[C@@H](C)O2	363996864	SRSXGKWEULPNAA-FRRDWIJNSA-N	295.345	2.987	0	50	CFAA	
O=C([C@H]1CCCOC1)N1CC[C@H](Cc2ccccc2)C1	126286712	LIOWRHODJGVIFA-CVEARBPZSA-N	273.376	2.504	0	50	CFAA	
CCn1ncc(-c2nnc3c(C(F)(F)F)cccn23)c1C	32558419	BVVVMCRRIXCBCA-UHFFFAOYSA-N	295.268	2.940	0	50	CFAA	
O=C(O)C1CCN(c2nc3ccc(Cl)cc3o2)CC1	34924853	QLKPIUVTPNKDQT-UHFFFAOYSA-N	280.711	2.782	0	50	CFAA	
Cc1c(CN2C[C@@H]3CCN(C)[C@@H]3C2)[nH]c2ccc(F)cc12	216338225	NQGSYTYMPGOFSL-YVEFUNNKSA-N	287.382	2.751	0	50	CFAA	
O=C(O)CCCN1CC2(CCC2)c2c(F)cccc21	262173366	CSWSEVSIXAMCKG-UHFFFAOYSA-N	263.312	2.932	0	50	CFAA	
COC(=O)[C@H](Cc1ccccc1)N(C)Cc1ccccc1	72555223	RUIJVHAHZJXWEU-KRWDZBQOSA-N	283.371	2.903	0	50	CFAA	
COc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1	82608790	CGUCLPMBNBPEBP-UHFFFAOYSA-N	292.379	2.752	0	50	CFAA	
COc1ccc(OC)c([S@@](=O)c2ccccc2C=O)c1	40450082	FAVFDNJBTKNHSE-HXUWFJFHSA-N	290.340	2.683	0	50	CFAA	
C[C@]12CC=CC[C@@]1(C)N(S(=O)(=O)c1ccccc1)C2	45069674	NNWXPGBOXJOHCV-HUUCEWRRSA-N	277.389	2.806	0	50	CFAA	
Cn1cc(OCc2sccc2Br)cn1	161358332	VSKZDPGTNOGBHJ-UHFFFAOYSA-N	273.155	2.823	0	50	CFAA	
C[C@@H](CCC(=O)NCc1ccccc1F)N1CCCC1	426477812	ZXLBRFVSVSGMIJ-ZDUSSCGKSA-N	278.371	2.706	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc3c2OCC3)nc1	426501746	IBKXHVSUZSDGRT-UHFFFAOYSA-N	254.333	2.745	0	50	CFAA	
CN1CCC[C@@H]1CCNC(=O)CC(C)(C)c1ccccc1	97694802	CWLIQZFAKZJTID-MRXNPFEDSA-N	288.435	2.955	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1	96136079	JCPJILZIIPOEII-CQSZACIVSA-N	297.362	2.962	0	50	CFAA	
Cc1cccc(OCCc2ccc(CC(N)=O)cc2)c1C	91893435	STDPEBKLEBBWOC-UHFFFAOYSA-N	283.371	2.953	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@](CC)(CO)C2)ccn1	91645231	FCMNGYWSRJRWEE-KRWDZBQOSA-N	290.407	2.659	0	50	CFAA	
CN(Cc1cc[nH]n1)Cc1cncn1C1CCCCC1	244594070	DFUHIBLYXRLGMY-UHFFFAOYSA-N	273.384	2.743	0	50	CFAA	
Cc1cccc2[nH]c(CCNC(=O)CCC(F)(F)F)nc12	244882901	YBGJFAQYZIRQGB-UHFFFAOYSA-N	299.296	2.873	0	50	CFAA	
Cc1cc(NC(=O)C2CCC(C3CC3)CC2)n2ncnc2n1	622864846	KUHYXZGBMZPFMG-UHFFFAOYSA-N	299.378	2.588	0	50	CFAA	
COc1cccc(-n2cccc(Br)c2=O)c1	255189911	SYBFSEXLUVUZOA-UHFFFAOYSA-N	280.121	2.609	0	50	CFAA	
COCC1(CNC(=O)c2csc(C)c2)CCCC1	534668581	ZBKUROFIURESJU-UHFFFAOYSA-N	267.394	2.993	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](C)C2=CCCCC2)c(O)n1	825166307	WPVFQWKNKHZNKZ-NSHDSACASA-N	260.337	2.714	0	50	CFAA	
c1ccc2c(c1)CC[C@@H](NCCc1noc(C3CC3)n1)C2	584889699	KXAHQDOGXNMYBJ-OAHLLOKOSA-N	283.375	2.637	0	50	CFAA	
C[C@@H](CO)NCc1cc(COc2ccccc2)cs1	670433997	LRIYZVMBXXIPIF-LBPRGKRZSA-N	277.389	2.798	0	50	CFAA	
CCn1nc(COC)nc1-c1cccc(Cl)c1	670445262	MMCWSCVQFZSLFU-UHFFFAOYSA-N	251.717	2.765	0	50	CFAA	
CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1	16527393	QEMHXEJRJRGGEW-UHFFFAOYSA-N	277.345	2.777	0	50	CFAA	
CC(C)c1ncc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cn1	1565508905	QLHPKXGPQIPQMD-CABCVRRESA-N	281.359	2.886	0	50	CFAA	
C[C@@H]1[C@@H](NC(=O)C(C)(C)c2cnc[nH]2)CCC[C@H]1C	408268745	DPMIMLZCMJDXCA-WOPDTQHZSA-N	263.385	2.628	0	50	CFAA	
C[C@@H](CN1CC[C@@H](CO)C1)c1cccc(Cl)c1	221919800	MMFRHRRTGDGTNL-NWDGAFQWSA-N	253.773	2.758	0	50	CFAA	
CN[C@H](C)c1cn(-c2ccc(Cl)cc2C)nn1	393862901	OPOCSDPGPNHRCV-SECBINFHSA-N	250.733	2.510	0	50	CFAA	
C[C@H]1CC(F)(F)CCN1C(=O)c1ccc(C(=O)O)cc1	630272124	ANRLFIIWLMSANF-VIFPVBQESA-N	283.274	2.645	0	50	CFAA	
CCn1nccc1[C@@H]1OCC[C@H]1CNC[C@@H]1CC=CCC1	275510868	KGUIHWYUDKBASI-HLLBOEOZSA-N	289.423	2.927	0	50	CFAA	
Cc1nn(-c2cccc3c2CCCC3)c(=O)c2noc(C)c12	634597601	OMYDZXMSDGOKMH-UHFFFAOYSA-N	295.342	2.869	0	50	CFAA	
COC[C@@H](NC(=O)c1ccncc1)c1ccc(Cl)cc1	193480054	PKVJWQLKHNISOM-CQSZACIVSA-N	290.750	2.853	0	50	CFAA	
Cc1cc(NC(=O)NCc2ccc3ncccc3c2)on1	193756142	KPHUAWBCDWKVLC-UHFFFAOYSA-N	282.303	2.853	0	50	CFAA	
Cc1ccc(NC(=O)C2CCN(C3CC3)CC2)c(C)c1O	194753508	YSDADIOMKHKGMT-UHFFFAOYSA-N	288.391	2.822	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC(C(=O)O)CC1	194955574	VAHDKLOSIZRFPG-UHFFFAOYSA-N	281.739	2.585	0	50	CFAA	
O=C(O)[C@H](c1ccsc1)N1CCO[C@H](c2ccco2)C1	652436694	VEWRBDMPGSIBKB-STQMWFEESA-N	293.344	2.540	0	50	CFAA	
Cc1cc(CNc2ncnc3c2ncn3C2CC2)cc(C)n1	580418824	VRUDCMVDMPNPQA-UHFFFAOYSA-N	294.362	2.785	0	50	CFAA	
O=P(O)(O)CCCCCCCCCCCO	39337603	PPCDEFQVKBXBPS-UHFFFAOYSA-N	252.291	2.667	0	50	CFAA	biogenic
Cc1[nH]nc(CN[C@@H]2CCCc3ncccc32)c1C	1875270510	WBDNOETUEWGXEM-CQSZACIVSA-N	256.353	2.589	0	50	CFAA	
COCC1(N[C@H]2CCN(c3ccccc3)C2)CCCC1	1506410937	MTFFECQPNPAYQH-HNNXBMFYSA-N	274.408	2.814	0	50	CFAA	
O=C(/C=C/c1ccccc1)NC(=S)N1CCCCCC1	234949	ZFRFZWCIKSURHR-ZHACJKMWSA-N	288.416	2.977	0	50	CFAA	
Cc1ccc(C)c(Nc2c(N)cc(C(=O)O)cc2N)c1	1615892441	SEYNPQRCTRLCEP-UHFFFAOYSA-N	271.320	2.910	0	50	CFAA	
CN(C)CCNC(=O)c1ccccc1-c1ccccc1	4272399	BJQCXMDGBVLZMH-UHFFFAOYSA-N	268.360	2.645	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)CCCOc1ccccc1)C2	1772816132	KHFCBLWYIZYRTR-CJNGLKHVSA-N	259.349	2.714	0	50	CFAA	
O=C(O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1	5731192	NRIVNPCPBOCAMC-DHZHZOJOSA-N	291.690	2.789	0	50	CFAA	
CC(C)c1ccc(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	16605315	ITXAYVDQKBSYAD-ZIAGYGMSSA-N	291.391	2.825	0	50	CFAA	
Cc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1	19210268	OXFWYLXQGPAEMM-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
CCCCC[C@@H]1[C@H](CC(=O)OC)CC[C@@H]1NCCN(C)C	19774446	XFNDXCULCBDGRM-XHSDSOJGSA-N	298.471	2.676	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](C2CCCC2)C1	160765275	FKIFMTZBMBQIPB-CHWSQXEVSA-N	269.385	2.795	0	50	CFAA	
C[C@H]1C(=O)N2CCC[C@@H]2CN1C/C=C/c1ccc(F)cc1	1857691337	HAVSMDGTXYRVNY-VQDFZMTLSA-N	288.366	2.534	0	50	CFAA	
Oc1cccc(Cn2ccnc2-c2cccc3ccnn23)c1	1875246943	UYEKFYJKPWQVQP-UHFFFAOYSA-N	290.326	2.952	0	50	CFAA	
c1ccn2c(-c3nccn3[C@@H]3C[C@@H]4CC[C@H]3O4)cnc2c1	1875251031	RFMAMOGOBIYNTE-OUCADQQQSA-N	280.331	2.690	0	50	CFAA	
Cc1csc([C@H](C)CNC(=O)Nc2ccc(F)cn2)n1	123007782	CBRPXDUFGOIFRG-MRVPVSSYSA-N	294.355	2.911	0	50	CFAA	
O=C(CCC1CCOCC1)Nc1ccc(C(=O)O)cc1	238108333	YORHEKYFJROXSH-UHFFFAOYSA-N	277.320	2.530	0	50	CFAA	
COC(=O)[C@@H]1CCCN1Cc1c(F)cccc1Cl	23280420	PLLLCHLTUMGYEZ-LBPRGKRZSA-N	271.719	2.617	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N[C@@H](CN)C2CCCC2)c1	235852628	YKSAQJUSXSGCGL-AWEZNQCLSA-N	280.799	2.896	0	50	CFAA	
Cc1nc(NC2C[C@@H](C)N[C@H](C)C2)cc(-c2ccccn2)n1	1875288006	JOFJJWJZSSCCNA-VXGBXAGGSA-N	297.406	2.788	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)cn1	1875380906	DLNBRCKIGQPHII-XOBRGWDASA-N	297.358	2.742	0	50	CFAA	
Cc1cc(Cl)ccc1OCCCN1CCOCC1	19770660	MTOUIWMQUCNOCN-UHFFFAOYSA-N	269.772	2.750	0	50	CFAA	
C[C@@H]1CCCN1C(=O)CCc1nc(-c2ccccc2)no1	1771615512	KZRUSALCGCSANF-GFCCVEGCSA-N	285.347	2.680	0	50	CFAA	
CCc1cc(N)nc(S[C@H](C)C[C@@H]2CCOC2)n1	1775993306	YCQBBDCYVXSQAT-ZJUUUORDSA-N	267.398	2.528	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O	251081643	HDCWAIPALFHOGV-IJLUTSLNSA-N	293.329	2.871	0	50	CFAA	
CN(C)CCN(C)Cc1ccc(C(F)(F)F)cc1	22454769	FFGFFVNLYFYCMV-UHFFFAOYSA-N	260.303	2.699	0	50	CFAA	
CC(C)c1nnsc1CN1CCC[C@]2(CCOC2)C1	95376957	ZYYJOUPXMNLLNP-AWEZNQCLSA-N	281.425	2.664	0	50	CFAA	
c1ccc([C@H]2CCc3nnc(Cn4cccn4)n3CC2)cc1	2100480953	XYWZCLFPIWCQBS-HNNXBMFYSA-N	293.374	2.643	0	50	CFAA	
CC1(C)C[C@H](Nc2ncncc2-c2ccccc2)CN1	2325789069	HNLSWBXEQHSXKL-ZDUSSCGKSA-N	268.364	2.696	0	50	CFAA	
CO[C@H]1CC[C@H]1CC(=O)NCc1c[nH]c2ccc(F)cc12	2325804662	CWWSAFBZEZXKKZ-BONVTDFDSA-N	290.338	2.738	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2nccs2)c(C)c1	77048	YRXQWWUOAMKMSJ-UHFFFAOYSA-N	262.334	2.777	0	50	CFAA	
O=C1CS[C@@H](c2ccccc2)N1C[C@H](O)c1ccccc1	186809	DXPPNENPUZKTGC-RDJZCZTQSA-N	299.395	2.994	0	50	CFAA	
CCOC(=O)c1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1	188857	HHFYDXQZAAYDIX-CQSZACIVSA-N	284.359	2.799	0	50	CFAA	biogenic
CCC1=NN(C(=O)C2CCCCC2)[C@](O)(C(F)(F)F)C1	304787	RTZGBCFRIUKNQA-GFCCVEGCSA-N	292.301	2.816	0	50	CFAA	
O=C(CSc1ncn[nH]1)Nc1ccc2ccccc2c1	308452	LXKVCXORCUTZFQ-UHFFFAOYSA-N	284.344	2.689	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)c2ccc(C)cc2C)CC1	514579	RHFJUBWKKVUXEQ-UHFFFAOYSA-N	289.375	2.719	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)NCCc1ccccc1	2822157	QIATYMWUEZURGC-ZDUSSCGKSA-N	287.334	2.952	0	50	CFAA	
CCOc1ccc(CNCc2cccnc2)cc1OC	4413457	CSKWXUGFUYSUQD-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
CN(C)c1cccc(Oc2nnnn2-c2ccccc2)c1	4414605	JYVNQCIODGPHNX-UHFFFAOYSA-N	281.319	2.521	0	50	CFAA	
COC(=O)Nc1sc(Cc2ccccc2)cc1C(N)=O	4802942	RNMJPUZGFYFXRW-UHFFFAOYSA-N	290.344	2.616	0	50	CFAA	
O=C(O)CCCCc1sc2c(c1[N+](=O)[O-])C(=O)CCC2	4977287	KFARUKWCZCWSCC-UHFFFAOYSA-N	297.332	2.973	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(c2ccccn2)CC1	103404784	FJDWFIDACOSHMJ-HRCADAONSA-N	299.418	2.557	0	50	CFAA	
O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1	8660423	BGKFPRIGXAVYNX-UHFFFAOYSA-N	258.060	2.945	0	50	CFAA	in-vivo
O=Cc1ccc(OS(=O)(=O)/C=C\c2ccccc2)cc1	103309078	UPTLIZVLJJLDOT-KHPPLWFESA-N	288.324	2.879	0	50	CFAA	
Cc1ccccc1[C@H](NS(C)(=O)=O)c1ccccc1	22511412	NDJCSLUJWRARRX-OAHLLOKOSA-N	275.373	2.634	0	50	CFAA	
CNC(=O)c1ccc(CN2CCC[C@H]2c2cccnc2)cc1	346974320	OVOPHQJEHILXCK-KRWDZBQOSA-N	295.386	2.778	0	50	CFAA	
C[C@H](CO)CN(Cc1ccccc1)Cc1ccncc1	63857631	VXQKGZPEQKTMIM-HNNXBMFYSA-N	270.376	2.712	0	50	CFAA	
Cc1cc(Cl)cc(O)c1I	32914710	GNBAYTANZGQJIR-UHFFFAOYSA-N	268.481	2.959	0	50	CFAA	
CCn1ncnc1CN(C)[C@H](C)c1nc(C)sc1C	67820737	XNXPLIZZCKUQFX-SECBINFHSA-N	279.413	2.564	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccc([C@@H]3C[C@H]3C)o2)C[C@@H](C)O1	252452962	RDGOJFLUTXEYRD-RGCMKSIDSA-N	291.391	2.971	0	50	CFAA	
CC(C)CCc1nccc(-c2cc(C(=O)O)ccn2)n1	71753704	CTFAKGWHNNKUQW-UHFFFAOYSA-N	271.320	2.825	0	50	CFAA	
CCOc1cc(C(=O)O)nc2c(C)cc(OC)cc12	71775324	CAPZWEWYLGWLID-UHFFFAOYSA-N	261.277	2.649	0	50	CFAA	
Cc1ccc2ncccc2c1CN(C)Cc1cnccn1	215797658	CZSXZZIIVVOLTH-UHFFFAOYSA-N	278.359	2.965	0	50	CFAA	
C[C@H]1CCC[C@@H](C(=O)NCc2ccnc(-n3ccnc3)c2)C1	155425227	OLHSNHGSBFASED-DZGCQCFKSA-N	298.390	2.710	0	50	CFAA	
N[C@@H]1CC[C@@H](C(=O)N2CCC[C@H](c3ccccc3)CC2)C1	241720914	QTIFAMBTKHANIK-GVDBMIGSSA-N	286.419	2.910	0	50	CFAA	
O=C(Nc1ccnc(OCc2ccccc2)c1)[C@H]1CCOC1	283138755	BODUOUZBIRJOKB-AWEZNQCLSA-N	298.342	2.636	0	50	CFAA	
CN(C)N1C(=O)[C@](C)(c2ccccc2)c2ccccc21	71771435	RAWRRYXDMOWEOM-QGZVFWFLSA-N	266.344	2.816	0	50	CFAA	
COC1(C(F)(F)F)CCN(c2ncc(C)s2)CC1	334950935	OBUYCILUTZFWPI-UHFFFAOYSA-N	280.315	2.999	0	50	CFAA	
Cc1cc(C)c2c(c1)CN(C(=O)[C@@H]1CCC[C@H](O)C1)CC2	335207552	XHHFRJMKTWBSGC-ZBFHGGJFSA-N	287.403	2.739	0	50	CFAA	
Cc1nc(-c2ccncc2)sc1-c1ccncn1	221614088	XRYQTBQGJVTGDU-UHFFFAOYSA-N	254.318	2.971	0	50	CFAA	
CCO[C@@H](C)C(=O)N1CCC(c2ccccc2OC)CC1	426388189	RSQGEUKBQBYUDV-ZDUSSCGKSA-N	291.391	2.826	0	50	CFAA	
CN(Cc1cc[nH]n1)[C@H]1CCCC[C@H]1C(F)(F)F	291365170	YUNDZGAPRVQXJO-MNOVXSKESA-N	261.291	2.963	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)N(C)C(=O)CSCC1CC1	221233260	CROUJBPXFRIFQO-LLVKDONJSA-N	281.425	2.689	0	50	CFAA	
Cc1nc(-c2ccc(-c3cn[nH]c3)cc2)c2cnn(C)c2n1	426431438	VVNCEMOEFWOHKB-UHFFFAOYSA-N	290.330	2.729	0	50	CFAA	
COCC1(CNC(=O)NCC2CCCCC2)CCC1	336946818	MQDUGNDFIQGZFB-UHFFFAOYSA-N	268.401	2.683	0	50	CFAA	
O=C(O)c1ccnc(Br)c1C(F)(F)F	238684824	QEWUAUGXIWPVLW-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	
Cc1ccc(CN2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)o1	95391941	ZKXSWCIYGMPADQ-SJLPKXTDSA-N	299.370	2.559	0	50	CFAA	
O=C(NCCCSCc1ccc(F)cc1)[C@H]1CCOC1	97773266	MBKSUPCGFOLWFQ-ZDUSSCGKSA-N	297.395	2.602	0	50	CFAA	
C[C@@H]1CN(c2nc3ccccc3o2)C[C@@]1(O)C1CCC1	92107612	SXZRDQPVQOIIJL-BZNIZROVSA-N	272.348	2.815	0	50	CFAA	
Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1	239184784	QZFRPGHLHCMAMA-WQAPVAGSSA-N	293.366	2.861	0	50	CFAA	
CC(C)(C(N)=O)c1ccc(-c2cccc(C(=O)O)c2)cc1	534665558	PFTXQOAOSJLGPD-UHFFFAOYSA-N	283.327	2.815	0	50	CFAA	
CC[C@@H](NC(=O)Cc1c(C)n[nH]c1C)c1ncccc1C	534644056	HHVVEVRYSHODIZ-CQSZACIVSA-N	286.379	2.540	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1c1ccccc1)c1ccnc2ccncc12	352059438	HYEZPBAVOWUWAL-RHSMWYFYSA-N	289.338	2.916	0	50	CFAA	
Cc1ccc(CNc2nnc(CCC(C)C)o2)nc1	170592353	CRWBIGHDJIMSFP-UHFFFAOYSA-N	260.341	2.974	0	50	CFAA	
C/C(=C\C(=O)N[C@H](CC(=O)O)c1ccc(F)cc1)C1CC1	222160595	HUDVHKGBUFJYSU-QSYFUGGGSA-N	291.322	2.814	0	50	CFAA	
C[C@]1(O)CCCN(c2nc(-c3cccc(Cl)c3)no2)C1	270869905	BPGTZEWWYYXTLC-AWEZNQCLSA-N	293.754	2.741	0	50	CFAA	
CC(C)(C)[C@H]1CCN(C(=O)CCc2ccsc2)C[C@H]1O	272048806	DNQHFEDVQWLEIS-UONOGXRCSA-N	295.448	2.936	0	50	CFAA	
CC(C)(C)Oc1ccc(OCCn2ccnn2)cc1	195568113	KYSIFARUVFDGSQ-UHFFFAOYSA-N	261.325	2.534	0	50	CFAA	
C=CC(=O)NC[C@@H]1CN(Cc2ccccc2)CC12CCC2	693673909	VLRVVFUIFBPLNF-MRXNPFEDSA-N	284.403	2.591	0	50	CFAA	
CNc1ccc(C(=O)NC(C)(C)CCCN(C)C)cc1F	585121418	OWRJNDRWYXHZLZ-UHFFFAOYSA-N	295.402	2.718	0	50	CFAA	
CO[C@H](C)c1ccc(-c2c(C)nn(C)c2C(=O)O)cc1	1506412945	PYBLCSIBFJAGKM-SNVBAGLBSA-N	274.320	2.801	0	50	CFAA	
CC[C@@H](C)n1nccc1C(=O)N(CC)c1ccncc1	1647635086	JDSVMHFEUJJCMQ-GFCCVEGCSA-N	272.352	2.916	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cc(OC)ccn1	1506425668	MNYUXDGDGSQGHO-LBPRGKRZSA-N	260.337	2.661	0	50	CFAA	
c1coc(CN2CCC(N3CC(c4ccncc4)C3)CC2)c1	1506418868	KKFRLMRWOHHGSD-UHFFFAOYSA-N	297.402	2.738	0	50	CFAA	
C/C=C/C(=O)Nc1cc(OC)c(Cl)cc1OC	293446	MVWWECUZIUJTKP-SNAWJCMRSA-N	255.701	2.872	0	50	CFAA	
CN(C)c1ncc(-c2nccn2[C@@H]2C=CCC2)s1	1875243544	LLLJDNBMGKPJCS-SNVBAGLBSA-N	260.366	2.964	0	50	CFAA	
CCNS(=O)(=O)c1cc(C(C)C)ccc1OCC	5235077	YPGLWVDDLXBHAC-UHFFFAOYSA-N	271.382	2.507	0	50	CFAA	
CN[C@@H](C)c1cn(-c2cc(Cl)ccc2Cl)nn1	383756821	FBBSNAJGIZYHKD-ZETCQYMHSA-N	271.151	2.855	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N1C[C@H]2C[C@@]2(C)C1	1772806629	ZNDBOVBMSKXOTO-ABAIWWIYSA-N	279.767	2.896	0	50	CFAA	
Cn1nc(C(=O)O)cc1-c1ccc(Br)cc1	11801832	ZFVFEYIMUBPCCM-UHFFFAOYSA-N	281.109	2.548	0	50	CFAA	
Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1	5572921	SUEDPLSNXHDQJF-UHFFFAOYSA-N	294.358	2.541	0	50	CFAA	
Fc1ccccc1COc1cccc(CNc2nn[nH]n2)c1	5998401	UDDRABWLSPOQNT-UHFFFAOYSA-N	299.309	2.530	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H](N)Cc1ccccc1	11961850	BYUGLEDJVBZJND-AWEZNQCLSA-N	254.333	2.504	0	50	CFAA	
C[C@H](Cc1nc(-c2ccncc2)no1)C(F)(F)F	200578611	XKDWTXIHODWIRR-SSDOTTSWSA-N	257.215	2.873	0	50	CFAA	
Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc12	95630	UBJGTVXAFAIJDS-ZETCQYMHSA-N	282.679	2.607	0	50	CFAA	in-vitro
COc1ccc([C@H](NCc2cnn(C)c2)C2CC2)c(F)c1	421824409	IMNFTHSTLDMOPO-MRXNPFEDSA-N	289.354	2.809	0	50	CFAA	
CC(C)[C@H]1N(C(=O)C(C)(C)c2cnn(C)c2)CC1(C)C	334193941	JHCVNJOYEBKIFN-CYBMUJFWSA-N	277.412	2.591	0	50	CFAA	
CCC1(c2ccccc2)CN(C(=O)Cc2c(C)n[nH]c2C)C1	458229566	NYLZGSHJXIBNRX-UHFFFAOYSA-N	297.402	2.759	0	50	CFAA	
O=C(Nc1ccn(-c2ncccc2F)n1)[C@H]1CC12CCC2	677640562	KXCBLGZIBLEZJD-SNVBAGLBSA-N	286.310	2.535	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)NC1CCCC1	12380580	MNXXHHLMWRVQKI-SNVBAGLBSA-N	251.301	2.652	0	50	CFAA	
C=CC(=O)N(CCc1ccc(C)cc1)C[C@@H]1CCCO1	1120553030	QDVUQDSMTADZHB-INIZCTEOSA-N	273.376	2.731	0	50	CFAA	
COc1cccc2cc(OC[C@H]3C[N@]3C3CCC3)cnc12	1875380118	FVAUSMUVTKLLJB-AUUYWEPGSA-N	284.359	2.859	0	50	CFAA	
Cc1cnc2c(c1)c(CO)cn2C(=O)OC(C)(C)C	39961363	DJICFPSXUIFDTJ-UHFFFAOYSA-N	262.309	2.620	0	50	CFAA	in-vitro
O=C(O)CC[C@@H]1CCCN(C(=O)CC2CCSCC2)C1	161838402	RYQSAUZZQDTQFA-ZDUSSCGKSA-N	299.436	2.623	0	50	CFAA	
CCOC(=O)[C@H](c1nc(C2CC2)n[nH]1)C1CCCCC1	65395051	GDTDVBOCELVUKC-LBPRGKRZSA-N	277.368	2.909	0	50	CFAA	
O=S1CCC(NCc2csc3c2CCCC3)CC1	67803683	ZINZTNLOVIPPJM-UHFFFAOYSA-N	283.462	2.628	0	50	CFAA	
Cc1ncc(CN(C)Cc2ccc(C(=O)O)s2)s1	400179704	STKXZINXDDVQNR-UHFFFAOYSA-N	282.390	2.843	0	50	CFAA	
C[C@@H](C(=O)NCc1ccc2nc[nH]c2c1)C1CCC1	615794336	LGMFJJSYBGVVKQ-SNVBAGLBSA-N	257.337	2.615	0	50	CFAA	
COC(=O)c1ccc(C(F)(F)C(F)(F)F)cn1	2325841290	MWZKDMIDZLXSPR-UHFFFAOYSA-N	255.142	2.522	0	50	CFAA	
CC(C)[C@@H](C(=O)O)N(Cc1cccc(F)c1)C(=O)C1CC1	2325780694	IJIWGUJBECPYDW-AWEZNQCLSA-N	293.338	2.674	0	50	CFAA	
O=C1CCC(=O)N1CNc1ccc(-c2ccccc2)cc1	50331	IKYNLLNHLJCLRD-UHFFFAOYSA-N	280.327	2.872	0	50	CFAA	
Cc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1	92808	ZORUVVLCXXISLU-UHFFFAOYSA-N	287.340	2.831	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	111380	COIAHVCRTLKOEI-AWEZNQCLSA-N	294.354	2.987	0	50	CFAA	
CCOC(=O)Cc1cnc(NC(=O)c2ccccc2)s1	143951	AIOLYWIAVAVRPW-UHFFFAOYSA-N	290.344	2.501	0	50	CFAA	
O=C1CS[C@@H](c2ccccc2)N1C[C@@H](O)c1ccccc1	186815	DXPPNENPUZKTGC-WBVHZDCISA-N	299.395	2.994	0	50	CFAA	
CCC(C)(C)C1CCC2(CC1)NC(=S)N(C)N2	197207	GGZMAGCBQBERGB-UHFFFAOYSA-N	255.431	2.634	0	50	CFAA	
CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1	209837	NJVNKQRFKFJDEL-UHFFFAOYSA-N	271.357	2.779	0	50	CFAA	
Cc1ccc(C(=O)NCC(=O)Nc2ccccc2F)cc1	255299	YVPWFUHMNLJDBT-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
CCOc1cc(C(N)=O)ccc1OCc1ccccc1	468493	FJFDREOUZVNBNH-UHFFFAOYSA-N	271.316	2.763	0	50	CFAA	
Cc1nc(-c2cccc(Nc3cccc(C(N)=O)c3)c2)no1	2356159421	ZVAVQLMYPIWYRG-UHFFFAOYSA-N	294.314	2.888	0	50	CFAA	
CCOC(=O)Cn1c(C)c(C(C)=O)c2ccccc21	2879259	MSIIFVXFGMGTOE-UHFFFAOYSA-N	259.305	2.715	0	50	CFAA	
NC(=O)C[C@H](CC(=O)OCc1ccccc1)c1ccccc1	2902257	CMDYCWKIQKQLQA-MRXNPFEDSA-N	297.354	2.779	0	50	CFAA	
O=C(NCCCN1CCCC1)c1ccc(Cl)cc1	4891498	TUMNDNXJUNXGEL-UHFFFAOYSA-N	266.772	2.556	0	50	CFAA	
CCOc1cc(S(=O)(=O)NC(C)(C)C)ccc1Cl	6747372	RRGCTBQEUWJSHU-UHFFFAOYSA-N	291.800	2.816	0	50	CFAA	
C[C@H](NC1CCCC1)c1nc(-c2ccncc2)no1	65435496	PLEOFQXLEMKBGW-JTQLQIEISA-N	258.325	2.725	0	50	CFAA	
Nc1nc2c(s1)[C@H](c1cc3ccccc3o1)CC(=O)NC2	65461998	SNUZLLSLXHOWSL-VIFPVBQESA-N	299.355	2.623	0	50	CFAA	
O=C1C[C@@H](/C=C/c2ccco2)c2c(nc3ccccn23)CN1	65404396	ORMKTHLAUWZHIL-NNNHXZLVSA-N	293.326	2.744	0	50	CFAA	
C1CCC(C[C@H]2CN(C3CCOCC3)CCO2)CC1	20774058	ZGHJKJCNZUQEOW-INIZCTEOSA-N	267.413	2.837	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1cccnc1)N(C)CC2	23279646	BWLYXGXVTMEQIQ-KRWDZBQOSA-N	284.359	2.676	0	50	CFAA	
NC(=O)c1cccnc1-c1ccc(F)c(Cl)c1	32561738	FAJQOGVMXHDACR-UHFFFAOYSA-N	250.660	2.640	0	50	CFAA	
COC(=O)c1ccc(C(=O)c2ccc(OC)cc2)cc1	1556194	XISRQQMWSGOFJV-UHFFFAOYSA-N	270.284	2.713	0	50	CFAA	in-vitro
Cc1cnc2c(c1)c(C=O)cn2C(=O)OC(C)(C)C	39961358	KFSWOXRUBNPFGS-UHFFFAOYSA-N	260.293	2.940	0	50	CFAA	in-vitro
CCC(=O)O[C@]1(c2ccccc2C)CCN(C)[C@@H]1C	33865025	AVJHHMSHPYWQSR-CZUORRHYSA-N	261.365	2.868	0	50	CFAA	
O=C(CSc1ccncc1)N1CCC[C@H]1c1ccccn1	215606019	FNAKKZUOERLZBU-HNNXBMFYSA-N	299.399	2.932	0	50	CFAA	
COc1ncc(-c2nccc3ccccc23)c(OC)n1	32516141	GFBCFTXHGFMWKE-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
c1ncc2nc(SCc3ncoc3C3CC3)[nH]c2n1	358831642	QHRQQGGNTYKAIP-UHFFFAOYSA-N	273.321	2.511	0	50	CFAA	
Clc1cnccc1N1CCC(Oc2cnccn2)CC1	329527037	UBARCJPMRJXBSZ-UHFFFAOYSA-N	290.754	2.573	0	50	CFAA	
CO[C@H](C)c1nsc(N2Cc3ccccc3CO2)n1	367935697	QLEARCYPQXDKJO-SECBINFHSA-N	277.349	2.697	0	50	CFAA	
O=C1CC[C@H](NCc2ccc3occc3c2)C2(CCC2)N1	286133472	VGESGNJOIWXRJD-HNNXBMFYSA-N	284.359	2.724	0	50	CFAA	
O=c1[nH]ncc(Nc2ccc(Cl)cc2)c1Cl	221273039	PDXCBHFYHLUPMD-UHFFFAOYSA-N	256.092	2.820	0	50	CFAA	
CN(C)c1ccc(-c2cnc3ccc(F)cn23)cn1	426401848	NOZNOYARPRCHRA-UHFFFAOYSA-N	256.284	2.601	0	50	CFAA	
COC[C@H]1CCN(C(=O)CCSCc2ccccc2)C1	223154146	FJRIZHBXLCQKRP-HNNXBMFYSA-N	293.432	2.805	0	50	CFAA	
C[C@H](c1cccc(-c2cnn(CCO)c2)c1)N1CCCC1	426667462	LBXXGRHIGCQZKC-CQSZACIVSA-N	285.391	2.699	0	50	CFAA	
O=C(Nc1ccc2ncccc2c1)c1ccc(C(=O)O)nc1	238051809	YGVMFGUEAYKZDA-UHFFFAOYSA-N	293.282	2.580	0	50	CFAA	
CCC[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1N(C)C	91665302	NWXQUGWICBMDDA-QWRGUYRKSA-N	280.334	2.518	0	50	CFAA	
C/C(=C\C(=O)N[C@@H](C)C[C@H](O)c1ccco1)C1CC1	179321265	LFRDQACNZOCYFX-GAYDMYCYSA-N	263.337	2.564	0	50	CFAA	
CN(Cc1c[nH]cn1)Cc1nc2ccccc2s1	97797781	VRVVMOZGLYUIAT-UHFFFAOYSA-N	258.350	2.651	0	50	CFAA	
CCN(CCN(C)C)C(=O)Nc1cc(C)cc(F)c1	97475396	FBDDMBUKQNJTDG-UHFFFAOYSA-N	267.348	2.550	0	50	CFAA	
Cn1nccc1C(=O)NCc1ccc2sccc2c1	97604071	XCGAZUFMFWWJGI-UHFFFAOYSA-N	271.345	2.565	0	50	CFAA	
Cc1ccc([C@H](O)CN2CCC(c3ncc[nH]3)CC2)cc1	266720598	HMIUNSJIAWWJAY-MRXNPFEDSA-N	285.391	2.631	0	50	CFAA	
CC(C)(C)c1nnc(N2CCC[C@H](c3ccncn3)C2)o1	95352144	DAIMNLBTNHMXST-NSHDSACASA-N	287.367	2.541	0	50	CFAA	
CCc1nc(CN(C)Cc2cc(-c3ccccc3)no2)n[nH]1	244584431	CZDOWTRTQQYSIN-UHFFFAOYSA-N	297.362	2.654	0	50	CFAA	
O=C(O)C1CN(Cc2ccc(C3CCCC3)s2)C1	244873409	WPYLVEQPJFEMEN-UHFFFAOYSA-N	265.378	2.922	0	50	CFAA	
Cc1cc(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)nn1C	345399201	ABMJOMSHTVTAQP-MBNYWOFBSA-N	261.369	2.522	0	50	CFAA	
CCCc1nnc(NCc2cnn(-c3ccccc3)c2)o1	181949772	OHJCSPCZXPVVIH-UHFFFAOYSA-N	283.335	2.820	0	50	CFAA	
CNCc1cccc(NC(=O)c2cn(C)nc2C(C)C)c1	297349335	ZBVYEYRXDZOHPO-UHFFFAOYSA-N	286.379	2.515	0	50	CFAA	
C[C@@H]1CC[C@@H](C)N1C(=O)CC[C@H](N)c1ccccc1	299738869	HMCVLPZEUMXQAR-NFAWXSAZSA-N	260.381	2.866	0	50	CFAA	
CC(C)(c1nnc([C@H]2CCOC2)o1)c1cccs1	299741489	FGFJONQUEKUJMZ-VIFPVBQESA-N	264.350	2.961	0	50	CFAA	
CSc1cccc(CN(C(=O)[C@H]2C=CCN2)C(C)C)c1	534586826	HGRHMGRZNRUJST-OAHLLOKOSA-N	290.432	2.674	0	50	CFAA	
CCN(C(=O)Nc1cccc(F)c1)C1CCOCC1	299762988	XRIFVRGQMKWIER-UHFFFAOYSA-N	266.316	2.859	0	50	CFAA	
CC(C)c1cccc(-c2cnn(Cc3ncnn3C)c2)c1	629692342	LSAIWSUYEFSJOH-UHFFFAOYSA-N	281.363	2.850	0	50	CFAA	
C[C@@H](N)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1	575599858	RARGVNNUZLSYKM-BPLDGKMQSA-N	276.380	2.819	0	50	CFAA	
COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CC3(C)C)c2c1	751962980	FCDUSLWPZDAJKI-AWEZNQCLSA-N	286.375	2.881	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc(C)n1	1337189603	KFAZHYDTYDHVTI-CVEARBPZSA-N	266.344	2.984	0	50	CFAA	
CCCOc1ccc(CN[C@H](CO)C(C)(C)C)cc1OC	170595402	HHPKNGPWZUXLBC-MRXNPFEDSA-N	295.423	2.981	0	50	CFAA	
Cc1nn(C[C@H](O)c2cc(F)ccc2F)c(C)c1C	170089537	RTCWEBSNMHBQHA-AWEZNQCLSA-N	266.291	2.820	0	50	CFAA	
O=C1Cc2c(cccc2-c2ccc(N3CCCC3)nc2)N1	649438427	AEUSDCMXOPDCTF-UHFFFAOYSA-N	279.343	2.843	0	50	CFAA	
Oc1nc(SCCCC2CCC2)nc2n[nH]cc12	663945075	NSUDDAYFYFZGGL-UHFFFAOYSA-N	264.354	2.731	0	50	CFAA	
Cn1ccnc1NC(=O)c1scc2c1CCCC2	1153618020	OUAZERXLDFZZHQ-UHFFFAOYSA-N	261.350	2.613	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2C[C@H](N)C23CCC3)c(C(C)C)n1	1615555319	QYYKGRAEESJWLY-UONOGXRCSA-N	287.407	2.513	0	50	CFAA	
CCO[C@@H](c1noc(-c2cc(C)no2)n1)C1CCOCC1	1615571083	GPTSGFLAVXKVFA-GFCCVEGCSA-N	293.323	2.537	0	50	CFAA	
O=C(NCCCc1ccccc1)c1ccc(O)cc1	6747320	BQFPIFDHSIMCCR-UHFFFAOYSA-N	255.317	2.755	0	50	CFAA	
CC[C@H](Oc1ccc(C)cc1)C(=O)N1C[C@H](C)O[C@H](C)C1	13745214	GXDCYRWWANQRPZ-LZWOXQAQSA-N	291.391	2.788	0	50	CFAA	
Cc1ccc2nc[nH]c(=NCc3ccc(F)cc3F)c2n1	1857671546	HLNOVYMFPFFHNW-UHFFFAOYSA-N	286.285	2.645	0	50	CFAA	
O=C(O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1	1420810	YVOXXKXHRGVDOF-ZDUSSCGKSA-N	277.320	2.510	0	50	CFAA	in-vitro
CCCC[C@H](C)C(=O)N[C@@H](CC)c1noc(C)n1	225697005	AKLPQVOSIBACAD-ONGXEEELSA-N	253.346	2.772	0	50	CFAA	
NCC[C@@H]1CCCN(c2nc(-c3ccccc3)ns2)C1	420248310	WHUIEERKXWFLNL-LBPRGKRZSA-N	288.420	2.770	0	50	CFAA	
Cc1cccc(O[C@H](C)c2nnc3n2CCOC3)c1C	582133367	USEAPOMRFPTQRM-GFCCVEGCSA-N	273.336	2.565	0	50	CFAA	
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12	1875339382	HVULVNUNPPFRDK-UHFFFAOYSA-N	286.722	2.793	0	50	CFAA	
CCc1[nH]nc(Cl)c1CN[C@@H]1C[C@H]2CCC[C@H]21	897957917	FDZGEIRYVANFOK-KBVBSXBZSA-N	253.777	2.904	0	50	CFAA	
CCc1cnc(NCC(C)(C)N2CCCCC2)nc1	95377338	FFEVXQWLCIRWBC-UHFFFAOYSA-N	262.401	2.715	0	50	CFAA	
CN1CCN(Cc2ccc(C(F)(F)F)nc2)CC1(C)C	670474308	FPWFXVAAKFAYNO-UHFFFAOYSA-N	287.329	2.626	0	50	CFAA	
O=C(O)c1nn(CCCCCF)c2ccccc12	310749359	KETGGOUVOCNXPO-UHFFFAOYSA-N	250.273	2.874	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccccc3)N2C1	2325863534	MURAETKJBGIUMZ-UMVBOHGHSA-N	257.381	2.807	0	50	CFAA	
C[C@H]1CCc2c(sc3ncnc(NCCC(=O)O)c23)C1	131683	KFBSKTBCLIXTIJ-QMMMGPOBSA-N	291.376	2.703	0	50	CFAA	
c1ccc(CNC[C@H]2COc3ccccc3O2)cc1	295007	GQHPQUJGTWIWHZ-AWEZNQCLSA-N	255.317	2.616	0	50	CFAA	
C[C@H]1CN(C(=S)c2ccc(N(C)C)cc2)C[C@H](C)O1	611409	RIBGTDMPTJPQHV-RYUDHWBXSA-N	278.421	2.537	0	50	CFAA	
CC(C)NC(=O)CCCc1nc(-c2ccccc2)no1	4434105	IRMBBKFTTSXUGE-UHFFFAOYSA-N	273.336	2.584	0	50	CFAA	
Cc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1	4677937	AUTXJJDUZMQTMO-UHFFFAOYSA-N	294.398	2.886	0	50	CFAA	
C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(F)cc1	4804860	QOHIBOFWEMNCTC-SECBINFHSA-N	279.340	2.679	0	50	CFAA	
CC(C)[C@@H](CCC(=O)NC1CCCCC1)C(=O)O	4827620	SEHXCOTYDLTHEY-GFCCVEGCSA-N	255.358	2.572	0	50	CFAA	
O=C(CN1CCc2ccccc2C1)Nc1ccccc1F	4839644	JVEZXXUSPXUBBV-UHFFFAOYSA-N	284.334	2.823	0	50	CFAA	
COC(=O)c1c(NC(=O)NC(C)C)sc2c1CCC2	6661161	XWZMQTQICVQNNU-UHFFFAOYSA-N	282.365	2.553	0	50	CFAA	
CCCCn1nnnc1NCc1cc(Cl)ccc1OC	7262131	CAPRYLNSVZABKV-UHFFFAOYSA-N	295.774	2.747	0	50	CFAA	
C[C@@H]1C[C@H](CO)CN(C(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)C1	421960354	GDXUXSUVQYDSIP-APIJFGDWSA-N	281.440	2.926	0	50	CFAA	
Cc1cccc2c1C(=O)N[C@@H](C1=Cc3ccccc3OC1)N2	225511907	YBEAHKKGSYGQCS-KRWDZBQOSA-N	292.338	2.952	0	50	CFAA	
C[C@H](c1ccc(F)c(Cl)c1)N1CC[C@@H](C(=O)O)C1	226445893	OEQXROPJRFRUBA-PSASIEDQSA-N	271.719	2.947	0	50	CFAA	
Cc1ccc2nc(CN[C@H](C)Cc3cnccn3)[nH]c2c1C	67473358	XVHBRRRISHTDAB-GFCCVEGCSA-N	295.390	2.691	0	50	CFAA	
CN(C)CCn1ccnc1-c1coc(-c2ccccc2)n1	67975791	WGSHBSRMUMDHLK-UHFFFAOYSA-N	282.347	2.767	0	50	CFAA	
CC(C)c1nc(C(=O)NCC[C@H]2CCCN(C)C2)cs1	67490391	SPVWAJFIBDAIPM-GFCCVEGCSA-N	295.452	2.728	0	50	CFAA	
OCCCN1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1	66851165	INCDKJJHZIJJNB-CYBMUJFWSA-N	290.190	2.749	0	50	CFAA	
O[C@H](CN1CCO[C@@H]2CCCC[C@@H]21)c1cc(F)ccc1F	229239574	KCAOOLNXPAUADJ-ARFHVFGLSA-N	297.345	2.642	0	50	CFAA	
Cc1cccnc1N1CCN(CC2CCCC2)CC1	72146240	CVIKTIHZZYESAE-UHFFFAOYSA-N	259.397	2.702	0	50	CFAA	
CC(C)(C)N(Cc1ccc(F)cc1)C(=O)[C@H]1CCOC1	123721355	JHHVOPQVWCTMDC-ZDUSSCGKSA-N	279.355	2.989	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)no1	252527784	DJACPUOCVVDSPO-LRDDRELGSA-N	292.379	2.565	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(F)c1	35123387	AQHILEZPERGZON-GHMZBOCLSA-N	279.311	2.964	0	50	CFAA	
Cc1noc([C@H](C)N2C[C@@H](C)O[C@H](c3ccccc3)C2)n1	230082531	LGDHVAUGFNCJHI-XUJVJEKNSA-N	287.363	2.901	0	50	CFAA	
CCCc1occc1C(=O)N[C@@H](C)C1(OC)CCC1	331965164	BSSHTAODPXQSBC-NSHDSACASA-N	265.353	2.920	0	50	CFAA	
CC1(C)C[C@H](NC(=O)c2cc3ccccn3c2)CCO1	155645189	MLNYPURXVXADTD-CYBMUJFWSA-N	272.348	2.627	0	50	CFAA	
CN(C(=O)[C@H]1C[C@@H]1c1ccccc1Cl)C1CCNCC1	237091703	RQAQOUVFHVZMPG-KGLIPLIRSA-N	292.810	2.654	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)NCC(C)(C)N)oc12	237530391	ONGZMHJUPKJNAO-UHFFFAOYSA-N	274.364	2.825	0	50	CFAA	
Cc1cc2c(cc1C)[C@@H](C(=O)NC1(CF)CCC1)CO2	335540283	BTFOISMHLHESNI-ZDUSSCGKSA-N	277.339	2.788	0	50	CFAA	
Cc1oncc1C(=O)N(C)Cc1cccc2cnccc12	221213126	MTMANMAJACBLDU-UHFFFAOYSA-N	281.315	2.803	0	50	CFAA	
Cc1ccc(CCC(=O)NC[C@H]2CCCOC2)cc1C	220360703	BRSJQCYHTAABMC-MRXNPFEDSA-N	275.392	2.779	0	50	CFAA	
O=C(NCCc1ccccc1F)N1CCC(F)(F)CC1	426515799	WDVPUJNMHYLFKJ-UHFFFAOYSA-N	286.297	2.809	0	50	CFAA	
COc1cc(-c2cccc(OC(C)C)c2)nc(OC)n1	426535710	LTCURFKITIBRBG-UHFFFAOYSA-N	274.320	2.948	0	50	CFAA	
Cc1ccc([C@H](C(=O)NC(C2CC2)C2CC2)N(C)C)cc1	95361293	FLZKGOWZNOZDHQ-QGZVFWFLSA-N	286.419	2.903	0	50	CFAA	
O=C(c1ccc(-n2ccnc2)cc1)N1CCC(F)(F)CC1	97674051	IYBZCKJFCJXFBC-UHFFFAOYSA-N	291.301	2.744	0	50	CFAA	
Cc1ccc([C@@H](CNc2nnc(C3CCC3)o2)N(C)C)o1	95390090	DHIDCESAFFPUGE-GFCCVEGCSA-N	290.367	2.953	0	50	CFAA	
CCc1cnc(C)nc1N1CCC[C@@](CO)(CC2CC2)C1	92028462	WYKWXVKBFRTGCP-QGZVFWFLSA-N	289.423	2.726	0	50	CFAA	
FC(F)(F)Oc1ccc(-c2nc3c([nH]2)CCNC3)cc1	97619399	JXDNYIUODWACRL-UHFFFAOYSA-N	283.253	2.621	0	50	CFAA	
COc1ccc(NC(=O)N(C)C[C@@H]2CCCCO2)c(F)c1	299778077	DDGLWSDETMUVOJ-LBPRGKRZSA-N	296.342	2.867	0	50	CFAA	
CCn1ccnc1CN(C)C(=O)Nc1cccnc1Cl	299796724	OLUJPFREQYKCEQ-UHFFFAOYSA-N	293.758	2.615	0	50	CFAA	
CC(C)Cn1cc(-c2cncc(Br)c2)nn1	725270343	HGGCJOFGJFJIFM-UHFFFAOYSA-N	281.157	2.759	0	50	CFAA	
CN1CCCCC[C@H]1C(=O)N1CCC2(CCCC2)C1	823778685	YIVLMYXWFGHEOY-AWEZNQCLSA-N	264.413	2.654	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	584885018	SXURIJUHGWRHFK-IJEWVQPXSA-N	287.407	2.630	0	50	CFAA	
CCOC(=O)c1cncc(-c2noc(C3CCC3)n2)c1	725273653	SMMSLFIZSYVSGM-UHFFFAOYSA-N	273.292	2.576	0	50	CFAA	
COC(C)(C)CCN[C@H]1CCN(c2ccc(F)cc2)C1	670436791	QMYHUBYHXOQTSK-AWEZNQCLSA-N	280.387	2.809	0	50	CFAA	
COc1cc(Br)c2c(c1)C[C@H](C(C)=O)CO2	675064367	YQMLHCXXOATECW-VIFPVBQESA-N	285.137	2.598	0	50	CFAA	
NNc1ncccc1-c1nc(-c2cccc(Cl)c2)no1	44842011	TWIAQZAXYAFRMW-UHFFFAOYSA-N	287.710	2.738	0	50	CFAA	in-vitro
CC(C)(C)c1ccc(N2N=C(C(=O)O)CCC2=O)cc1	1535644408	HRENCGZBSMDVSJ-UHFFFAOYSA-N	274.320	2.552	0	50	CFAA	
C=CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1	863971051	CUINSDAZBMZGLQ-UHFFFAOYSA-N	253.305	2.874	0	50	CFAA	
CC[C@H]1CCC[C@H]1C(=O)NS(=O)(=O)c1cccc(C)c1	408485367	OXNOUVSARSUHFN-GXTWGEPZSA-N	295.404	2.626	0	50	CFAA	
Cc1nn(C)c(C)c1CCN[C@@H]1CC[C@@H](C)[C@@H](C)C1	221855428	AMKVLDQRYOCHOU-TYNCELHUSA-N	263.429	2.994	0	50	CFAA	
CC(C)(C)[C@@H](CO)Nc1ncnc2sc3c(c12)CCC3	170072852	NMDXNVSZOYTVIS-LLVKDONJSA-N	291.420	2.999	0	50	CFAA	
Cc1ccc(CNc2nnc([C@@H]3CCCO3)o2)s1	170592194	ZQGOLTNJLSIZEL-JTQLQIEISA-N	265.338	2.903	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](c2noc(Cn3cccn3)n2)C1	274082385	RKVIRDUSWPXXLV-GDNZZTSVSA-N	260.341	2.854	0	50	CFAA	
CCc1cccc(CN2CCC(Cn3ccnn3)CC2)c1	189749359	WMTMMAMXVFRRTA-UHFFFAOYSA-N	284.407	2.753	0	50	CFAA	
c1cc(C2(c3noc([C@H]4CCCO4)n3)CCC2)ccn1	656033068	AKUIVDZYHGZLGE-GFCCVEGCSA-N	271.320	2.786	0	50	CFAA	
Cc1cc(NC(=O)c2cnc3ccccn23)cn2ccnc12	583314263	SQWWXEILHMGKMY-UHFFFAOYSA-N	291.314	2.543	0	50	CFAA	
C[C@H]1C[C@@H](C)N(C(=O)c2ccc(Cl)o2)c2ncnn21	585126298	VRCOOLCQWVLOET-SFYZADRCSA-N	280.715	2.525	0	50	CFAA	
Cc1cccc2nc(CN(C)C(=O)c3ccn(C)c3C)[nH]c12	1506406678	FQIJFOGJOAJHMA-UHFFFAOYSA-N	296.374	2.790	0	50	CFAA	
COc1ccc(Oc2ccccc2C(=O)N(C)C)cn1	1857687985	OFRABSFNQZMEDP-UHFFFAOYSA-N	272.304	2.584	0	50	CFAA	
C[C@H]1CCc2c(C(=O)NC[C@H]3CCCO3)csc2C1	3957845	LQZGMRGFJWOXAT-WDEREUQCSA-N	279.405	2.782	0	50	CFAA	
O=C(O)[C@@H]1C[C@]12CCc1cc(Br)ccc12	127870516	YAAQTJRXJDFALA-JQWIXIFHSA-N	267.122	2.738	0	50	CFAA	in-vitro
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1coc(C(C)C)n1	1772806405	XQTNEXFFFAVFPC-WDNDVIMCSA-N	264.369	2.940	0	50	CFAA	
O=C(O)c1ccc2nc(Cc3ccccc3)[nH]c2c1	5687418	MVYLIYKCQPPISO-UHFFFAOYSA-N	252.273	2.852	0	50	CFAA	
COc1ccc(CNC(=O)c2onc(C)c2Cl)cc1	5007063	ILECRFQVFBCEJJ-UHFFFAOYSA-N	280.711	2.575	0	50	CFAA	
CC(C)NC(=O)c1cccc(NC(=O)C(C)(C)C)c1	12138574	KQNOYYVYEUZZOP-UHFFFAOYSA-N	262.353	2.809	0	50	CFAA	
Cc1ccc(C)c(OC[C@H](O)CN2CCC[C@@H](C)C2)c1	13305057	VXWCVTFAHVMOOZ-GDBMZVCRSA-N	277.408	2.775	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@H](CCc2ccccc2F)C1	14959163	MIFBBVGBZDIAQS-CYBMUJFWSA-N	299.411	2.820	0	50	CFAA	
CCc1noc(C)c1C(=O)NCC1CCCCC1	16604224	LURRRWMKRVPSPF-UHFFFAOYSA-N	250.342	2.856	0	50	CFAA	
O=C(C1CCCCC1)N1CCN(Cc2ccccc2)CC1	19939946	CGLYCBZRDCCZPG-UHFFFAOYSA-N	286.419	2.911	0	50	CFAA	
C[C@H](N[C@H]1CC[C@@H](CN)C1)c1nc2c(s1)CCCC2	331753293	HJGBLZQCHANUNJ-TUAOUCFPSA-N	279.453	2.800	0	50	CFAA	
CC1(C)CN(C(=O)NCc2ccon2)[C@@H]1c1ccccc1	747511473	HCJVCKYQIYGYQD-CQSZACIVSA-N	285.347	2.967	0	50	CFAA	
COc1cc(OC)cc(C(=O)O[C@@H]2CCCC[C@H]2OC)c1	130736344	IAAKENGXBIJLLO-HUUCEWRRSA-N	294.347	2.818	0	50	CFAA	
CO[C@]1(C)C[C@@H](NC(=O)C(C)(C)c2ccccn2)C1(C)C	252483909	FKXWGARFEKNVQU-CXAGYDPISA-N	290.407	2.679	0	50	CFAA	
O=C(c1ccc(Br)cc1F)N1CCCC1	19518631	PKLITRNXVHIMJL-UHFFFAOYSA-N	272.117	2.824	0	50	CFAA	in-vitro
O=C(CCC1CCNCC1)N[C@H]1CCc2ccc(F)cc21	155535472	BVQPOASFVPHAPS-INIZCTEOSA-N	290.382	2.709	0	50	CFAA	
Cn1cc(C(=O)N[C@@H](c2ccccc2)C(C)(C)C)nc1O	822655178	XOFHCUGQZGRPJQ-ZDUSSCGKSA-N	287.363	2.643	0	50	CFAA	
CCn1ncc(-c2noc(C(C)(C)CC(C)C)n2)c1N	924269516	QKONEIOOAKOLEY-UHFFFAOYSA-N	277.372	2.859	0	50	CFAA	
Cc1cc(Cl)nc(C(=O)O)c1Br	1875389849	WZJVERRJPRQIGA-UHFFFAOYSA-N	250.479	2.504	0	50	CFAA	
CC1=NN(c2ccc(F)cc2F)C(=O)C12CCC2	899346101	BMJRYVHEZHOFQH-UHFFFAOYSA-N	250.248	2.858	0	50	CFAA	
c1cnc(Nc2nc(-c3cccnc3)cs2)nc1	88690	VSKCWIXMOBTHAR-UHFFFAOYSA-N	255.306	2.739	0	50	CFAA	
O=C(CCCc1cccs1)N1CC[C@H](C2=NOCC2)C1	2325803529	MLQIHNURQJJQOQ-LBPRGKRZSA-N	292.404	2.696	0	50	CFAA	
COCCCNC(=O)c1ccc(Cl)cc1Cl	2181322	DAOCDQDALHMXCI-UHFFFAOYSA-N	262.136	2.760	0	50	CFAA	
CCNCc1cc(OC)c(OCC)cc1Br	2862068	DJWGBILGTIDSOU-UHFFFAOYSA-N	288.185	2.966	0	50	CFAA	
CCOc1nc2sc3c(c2c2ncnn12)CCCC3	2888886	YOCSIKAYNRNNJU-UHFFFAOYSA-N	274.349	2.617	0	50	CFAA	
O=C(Nc1ccccc1)C(=S)NCc1ccccc1	4807487	JWUXLTURSJSPGE-UHFFFAOYSA-N	270.357	2.742	0	50	CFAA	
CCCOc1ccccc1C(=O)NCc1ccco1	4984284	HTQOYXWSDNTHKV-UHFFFAOYSA-N	259.305	2.998	0	50	CFAA	
CCn1ccnc1CNCc1c[nH]nc1-c1ccc(F)cc1	55403223	DPFXAPUBTUHGHO-UHFFFAOYSA-N	299.353	2.722	0	50	CFAA	
CC[C@@H](Nc1nc(C)nc2oc(C)nc12)c1ccnn1C	55053064	SOWSJQIFKVOESX-SNVBAGLBSA-N	286.339	2.531	0	50	CFAA	
CCCNC(=O)CN1c2ccccc2S[C@@H](C)[C@H]1C	247340341	ZTRFTNKXVYZPBI-NEPJUHHUSA-N	278.421	2.902	0	50	CFAA	
O[C@@H](CN1CCc2ccccc2CC1)c1ccccc1F	116301434	BQMGRGOQRIUFTR-SFHVURJKSA-N	285.362	2.960	0	50	CFAA	
Cc1ccc(CCC(=O)NCc2cccnc2)cc1	10331672	KOMZLUUNTGZFBA-UHFFFAOYSA-N	254.333	2.639	0	50	CFAA	
Cc1ccc([S@@](=O)Nc2cccc(C(=O)O)c2)cc1	22204293	OJSRTUVLSHMYEJ-IBGZPJMESA-N	275.329	2.828	0	50	CFAA	
c1cc(-c2nccn2CCn2ccnc2)c2cccnc2c1	67975220	XQLROAKVFWXRDQ-UHFFFAOYSA-N	289.342	2.995	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1cnc2ccccn12	20543104	OCTBWAJUIRZIEK-UHFFFAOYSA-N	270.336	2.571	0	50	CFAA	
CO[C@@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1	300102160	XLYFUFJTWUWSCW-CQSZACIVSA-N	265.328	2.509	0	50	CFAA	
Cc1nc(CN(C)Cc2c(F)ccc(F)c2Cl)no1	65466554	JSUNCDSAFHRLRG-UHFFFAOYSA-N	287.697	2.942	0	50	CFAA	
Cc1ccccc1O[C@@H](C)CC[C@@H](C)N(C)CCO	22064884	CCWAVEMRPJAESV-CABCVRRESA-N	265.397	2.855	0	50	CFAA	
C[C@H](c1nncn1-c1ccccc1Cl)n1cccn1	67955253	XJKIPCVTCPHSDZ-SNVBAGLBSA-N	273.727	2.727	0	50	CFAA	
CCc1cnc(C)nc1NCc1cnc(C)cc1C	65425735	ZBUSFOJJQCXJOO-UHFFFAOYSA-N	256.353	2.971	0	50	CFAA	
Cc1[nH]nc(C(F)F)c1NC(=O)Cc1cccc(F)c1	355606900	OGRCDNZVNKJRPB-UHFFFAOYSA-N	283.253	2.976	0	50	CFAA	
OCc1ccc(CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cc1	124604970	BZPRYRHYLODXGN-KSZLIROESA-N	289.419	2.694	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1F)C(=O)O	158527522	QSDAZPHENNYPKS-HNNXBMFYSA-N	297.326	2.736	0	50	CFAA	
Cc1ccccc1[C@H]1CC(=O)Nc2c1c(O)nn2C(C)C	72119244	FSRHXMGYKSKDMG-GFCCVEGCSA-N	285.347	2.952	0	50	CFAA	
CC[C@@H](NC(=O)c1cnn(C(C)C)c1)c1ccncc1	77540053	UGDZRBPQKNBSNL-CQSZACIVSA-N	272.352	2.740	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)Cc2cccc(O)c2)C1	77377334	CWPGUHHLPJSQNQ-CQSZACIVSA-N	291.391	2.600	0	50	CFAA	
CCOC(=O)/C=C(\C)c1cc(OC)c(OC)c(OC)c1	71772723	UTCFSSFFAGTPHA-JXMROGBWSA-N	280.320	2.679	0	50	CFAA	
CCC(C)(CC)C(=O)N1CC[C@@]2(CCCOC2)C1	606446279	MCFHHDQJIRHRDZ-HNNXBMFYSA-N	253.386	2.842	0	50	CFAA	
O=C(O[C@@H]1CCN[C@H]2CCCC[C@H]21)c1ccccc1	229892844	MHURPUBOKOVYBH-QLFBSQMISA-N	259.349	2.764	0	50	CFAA	
O=C(NC[C@@H]1CCOC1)c1ccc(-c2ccncc2)cc1	426496670	KBORELDRIFWNMS-ZDUSSCGKSA-N	282.343	2.515	0	50	CFAA	
C[C@@]1(O)CCCN(C(=O)c2ccc(-c3ccccc3)[nH]2)C1	179845866	BKJFGECEJMVJJG-QGZVFWFLSA-N	284.359	2.669	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	239347342	MTBVHISDLLESPF-YZXKGSGOSA-N	293.366	2.861	0	50	CFAA	
COc1ccccc1Cc1nc(CCC(F)(F)F)n(C)n1	95510920	PFMYFWKMZHQULW-UHFFFAOYSA-N	299.296	2.909	0	50	CFAA	
c1cc(-c2ncc[nH]2)cc(-c2nc([C@@H]3CCOC3)no2)c1	96150897	XYMVDEAEKBKPEK-GFCCVEGCSA-N	282.303	2.631	0	50	CFAA	
Cc1[nH]cnc1CN1CCc2ccc(F)cc2[C@H]1C	244594186	DHWQEWFNZXANSP-LLVKDONJSA-N	259.328	2.977	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)Nc1cccc(C(N)=O)c1)CC2	622072376	AXEOIMJTNZXYSK-UHFFFAOYSA-N	295.342	2.689	0	50	CFAA	
CC(C)c1ccc(NC(=O)N2CCOCC2)cc1F	184462846	XSXCKGWBRDOTHM-UHFFFAOYSA-N	266.316	2.813	0	50	CFAA	
COc1cc(N[C@@H]2C[C@H]3C[C@@H](OC)C[C@H]3C2)cnc1OC	624100387	RXRMVTHQHMZKTB-DIXOFPBHSA-N	292.379	2.714	0	50	CFAA	
OCc1cc(F)c(Br)c(Br)c1	263624908	VCIQFCDXNVERRV-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
CSCCC(=O)Nc1ccc(N2C(=O)CC[C@@H]2C)cc1	824892199	KAWGRXCOAOIWCZ-NSHDSACASA-N	292.404	2.894	0	50	CFAA	
CCCN(Cc1[nH]cc(C)c(=O)c1C)[C@H]1CCCC[C@@H]1O	1565529423	VZIJQCDZECNMKI-HOTGVXAUSA-N	292.423	2.507	0	50	CFAA	
CC(C)c1cc(=NC(=O)N2CC(C)(C)OC(C)(C)C2)[nH]o1	408436378	YENYIASBJYRWNO-UHFFFAOYSA-N	295.383	2.641	0	50	CFAA	
CC[C@@H](NC(=O)[C@@H]1CCNC1)c1ccc(Cl)s1	269207427	FBMPWYPRCDHORM-RKDXNWHRSA-N	272.801	2.578	0	50	CFAA	
C[C@@H]1CCCCN1CC(=O)N1[C@H](C)CCC[C@H]1C	246056081	DDAZDALYJHJOLG-MGPQQGTHSA-N	252.402	2.650	0	50	CFAA	
Cn1cc(/C=C/c2nc3ccc(C(=O)O)cc3s2)cn1	390835131	DICICQAFBRMXQY-GORDUTHDSA-N	285.328	2.898	0	50	CFAA	
Cc1ccnc(N2CCC[C@@H]2c2nc3c(n2C)CCCC3)n1	275401240	BCAWLLODQUFNJA-OAHLLOKOSA-N	297.406	2.739	0	50	CFAA	
CC[C@H]1CCN(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)[C@@H]1C	170084460	DWAQBCRNLWHODD-NEPJUHHUSA-N	292.379	2.679	0	50	CFAA	
C[C@@H]1CCNC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1	186684510	LIQJTMWHCSBRBF-PRHODGIISA-N	287.190	2.721	0	50	CFAA	
CC[C@H]1c2ccsc2CCN1C[C@H](O)COC(C)C	170599644	NBHFSBMZWIEKSW-JSGCOSHPSA-N	283.437	2.843	0	50	CFAA	
CCc1ccccc1CCN1C[C@H](OC)C[C@H]1c1ncc[nH]1	643856293	ZEEZAWJBDUBKAN-SJORKVTESA-N	299.418	2.977	0	50	CFAA	
COc1ccc([C@@H]2CCN(Cc3ncccc3O)C2)cc1	585084347	NWDQYNHLTXKRND-CQSZACIVSA-N	284.359	2.785	0	50	CFAA	
CCc1ncnc(N2CC[C@H](c3ccccn3)C2)c1F	798417220	UABUSNFWSCVKAH-NSHDSACASA-N	272.327	2.567	0	50	CFAA	
C[C@@H](CCN1CCNC(=O)C12CCCC2)c1ccccc1	1506401240	ZXFBUVXCCXDVLH-HNNXBMFYSA-N	286.419	2.925	0	50	CFAA	
CC[C@H](Nc1ncc(F)c(N(C)C)n1)c1ccncc1	1704339499	IYFATEWWMVWEBG-LBPRGKRZSA-N	275.331	2.640	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)O)c1Cl	162693565	CLSUSZSAULGOAQ-NSHDSACASA-N	283.755	2.878	0	50	CFAA	
CCCCc1ccc(C(=O)NC2CCN(C)CC2)cc1	16604007	IBQGUILSJJLORD-UHFFFAOYSA-N	274.408	2.853	0	50	CFAA	
CC(=O)N/C(=C\c1ccccc1)C(=O)N(C(C)C)C(C)C	2495431	ORIDVMBLYIXCFL-WJDWOHSUSA-N	288.391	2.809	0	50	CFAA	
CSCc1cccnc1C(=O)NC[C@H]1C[C@@H]1C1CC1	1857532513	WXHCXUZOMULRME-CHWSQXEVSA-N	276.405	2.721	0	50	CFAA	
CN1C[C@H](n2ccnc2-c2cc(F)cc(Cl)c2)CC1=O	1857676601	VFRRFLRCEVUGCK-GFCCVEGCSA-N	293.729	2.746	0	50	CFAA	
Cc1cccc(C)c1-n1nnnc1Cn1ccnc1C(C)C	120794207	BWVNNTNYCGFQMO-UHFFFAOYSA-N	296.378	2.647	0	50	CFAA	
Cc1c(NC(=O)[C@@H]2CCc3cc(F)ccc32)cnn1C	612284187	MPDVHZMDBLOEDR-CYBMUJFWSA-N	273.311	2.536	0	50	CFAA	
CC(C)Cc1ccccc1CNC(=O)NC[C@@H]1CCCO1	624339887	VBRUMGMWKKKNEU-INIZCTEOSA-N	290.407	2.863	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)Nc2ccnc(C)n2)CC1	332259928	DQHOZCIGUYLEQZ-ZDUSSCGKSA-N	292.383	2.598	0	50	CFAA	
O=c1c2ccncc2ncn1CCCc1cccc(F)c1	126521126	IXRPKSWKNFSLGO-UHFFFAOYSA-N	283.306	2.563	0	50	CFAA	
Cc1nccc(NC(=O)N2CC[C@@H](C3CCCC3)C2)n1	333820528	HMQPPPALBJREBR-CYBMUJFWSA-N	274.368	2.829	0	50	CFAA	
OCCN(Cc1cnc(C2CC2)o1)[C@@H]1C[C@H]2CC[C@H]1C2	585124010	UOGDUVDPOZYQSZ-CORIIIEPSA-N	276.380	2.535	0	50	CFAA	
CCc1cc(NC2CCN(CC(=O)O)CC2)ccc1C	902259222	FMZYRTPEIRWTMM-UHFFFAOYSA-N	276.380	2.518	0	50	CFAA	
CCOCc1nc(C)cc(N(C)Cc2ccc(C)cn2)n1	929084790	LNMGOSNTVDZSMZ-UHFFFAOYSA-N	286.379	2.661	0	50	CFAA	
Cc1cc(C)cc([C@H](O)CN2CCC[C@]3(CCOC3)C2)c1	832343831	MHEWAEWQEZCBOB-MSOLQXFVSA-N	289.419	2.839	0	50	CFAA	
Cc1cc(C)c2c(c1)CCN(C(=O)[C@H](N)c1ccccc1)C2	1875277909	MYSBJCZNXDYBFF-GOSISDBHSA-N	294.398	2.888	0	50	CFAA	
C[C@H](NC(=O)N1CCC1)c1ccc2nc(C3CC3)[nH]c2c1	1875276687	PFRTUPZHIFVIQQ-JTQLQIEISA-N	284.363	2.917	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)C[C@@H]2CCCC(F)(F)C2)C1	1875290220	GXQHSVJGVFAOPW-WDEREUQCSA-N	289.322	2.525	0	50	CFAA	
c1cc([C@H]2CC23CCC3)ccc1CN1CCNCC1	1875304746	TUFUCXLYYNXDSQ-MRXNPFEDSA-N	256.393	2.749	0	50	CFAA	
Cc1c(NC(=O)/C=C/c2ccccn2)n[nH]c1C1CC1	1875334297	ITZLGAIMVUBSCS-BQYQJAHWSA-N	268.320	2.642	0	50	CFAA	
Cc1nn(C)cc1-c1cccc2c1[C@@H](C)CC(=O)N2	1875323589	MSFLYFVZNNNMOL-VIFPVBQESA-N	255.321	2.841	0	50	CFAA	
Cc1occc1CN1CCc2c(cccc2C(=O)O)C1	321578934	VNJOZUOLYZEKBK-UHFFFAOYSA-N	271.316	2.845	0	50	CFAA	
COc1ccc2nc(-c3nn4c(C)nnc4s3)ccc2c1	36559218	GVKAYQSCGBWBTM-UHFFFAOYSA-N	297.343	2.718	0	50	CFAA	
O=C(NC[C@@H]1CCCCO1)c1[nH]ccc1-c1ccccc1	2325750508	NNFJRCXLMJNQPA-AWEZNQCLSA-N	284.359	2.981	0	50	CFAA	
O=C(Nc1noc2c1CCCC2)[C@@H]1COc2ccccc21	900780699	QLQKVFOZUSYLFZ-GFCCVEGCSA-N	284.315	2.668	0	50	CFAA	
CC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@H]1C[C@H]2C=C[C@H]1CC2	1471425038	JPAKDFBEEDAABW-ZQDZILKHSA-N	294.439	2.683	0	50	CFAA	
O=C(O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2Cl)N1	86113	DYBHDSFTPGYWFY-IUCAKERBSA-N	278.160	2.782	0	50	CFAA	
CC(C)CC(=O)NC(=S)Nc1cc(Cl)ccc1O	359621	AGHBTNFGKJHIMI-UHFFFAOYSA-N	286.784	2.905	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccc(C)cc1)NC(=O)C2	440676	GKDGDWUNKILCGB-SFHVURJKSA-N	297.354	2.774	0	50	CFAA	
O[C@H](CNC(=S)Nc1ccccc1)c1ccccc1	445089	XSGPVHATPHHRIG-CQSZACIVSA-N	272.373	2.707	0	50	CFAA	
O=C(NCc1ccccn1)Nc1ccc(F)cc1F	610639	OIAHFNOLSNJKQG-UHFFFAOYSA-N	263.247	2.682	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)Nc2ccc(C)cc2)CC1	2365637	QTYAYPPXJOXFRM-UHFFFAOYSA-N	290.363	2.802	0	50	CFAA	
Cn1c(S)nnc1COc1cc(Cl)ccc1Cl	2522231	VYPDUEVSZKQUSS-UHFFFAOYSA-N	290.175	2.990	0	50	CFAA	
COc1ccc([C@H]2N=C(NO)c3ccccc3N2)cc1	4964254	HFYUNDBEEMOYAA-CQSZACIVSA-N	269.304	2.545	0	50	CFAA	
Cc1nn(CCC(=O)Nc2ccc(F)cc2)c(C)c1C	4988268	KHYGSIBBLTVASY-UHFFFAOYSA-N	275.327	2.976	0	50	CFAA	
C[C@H](NC(=O)c1cccc(Cl)c1)[C@H]1CCCO1	6727008	XFDRJRNXYMHZIH-JOYOIKCWSA-N	253.729	2.637	0	50	CFAA	
O=C(COc1ccc(F)cc1Cl)Nc1nccs1	7038853	IWGDIXXEXHFOCH-UHFFFAOYSA-N	286.715	2.953	0	50	CFAA	
CCCCn1nnnc1NCc1ccc(SC)cc1	7262172	ZSVDZUYSERBAPD-UHFFFAOYSA-N	277.397	2.807	0	50	CFAA	
O=c1cccc(Cl)n1Cc1nc(-c2ccccc2)no1	225471452	MPCWATVNFDKCNO-UHFFFAOYSA-N	287.706	2.600	0	50	CFAA	
Cc1nn([C@@H](C)CC(=O)Nc2cccnc2)c(C)c1C	8714327	MGMAXBUHVGQXST-JTQLQIEISA-N	272.352	2.793	0	50	CFAA	
O=C(CN1C(=O)CCCc2ccccc21)Nc1ccccc1	227168556	LVXQCWNDDAMNHQ-UHFFFAOYSA-N	294.354	2.995	0	50	CFAA	
CN(C)[C@H](CNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccco1	247960727	FFFYIMBKMIBFAH-ZQDZILKHSA-N	290.407	2.825	0	50	CFAA	
CC(=O)c1[nH]c(C)c(C(=O)N(C)[C@@H](C)c2ccon2)c1C	65496452	PFEXLCFEWNCEFN-JTQLQIEISA-N	289.335	2.655	0	50	CFAA	
O=C(NCc1ccccc1)c1cccnc1N1CCCC1	20407029	UCZMKHAQTQJZOH-UHFFFAOYSA-N	281.359	2.612	0	50	CFAA	
C[C@H](C(=O)N[C@@H]1c2ccccc2CC[C@@H]1C)c1ccnn1C	421497786	RFGMAADNYQSCGM-DCGLDWPTSA-N	297.402	2.963	0	50	CFAA	
Cc1n[nH]c(C)c1CCCNC1CCN(CC(C)C)CC1	67855985	PQCRONXPEUCBMS-UHFFFAOYSA-N	292.471	2.669	0	50	CFAA	
c1ccc(Cc2n[nH]c(-c3noc4c3CCCC4)n2)cc1	65435751	REMCOQDRCUAHCP-UHFFFAOYSA-N	280.331	2.929	0	50	CFAA	
COc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C)cc1C	22078323	WDDAKVWJJVGPSO-GOEBONIOSA-N	274.408	2.672	0	50	CFAA	
CSCC[C@H]1CC(=O)Nc2cc3[nH]ncc3cc21	65426162	FJKDGVKDANQKOK-QMMMGPOBSA-N	261.350	2.742	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccc3[nH]nnc3c2)[C@H]2CCCC[C@H]21	229758455	QGTNQRJRFRDVCR-FFSVYQOJSA-N	298.390	2.999	0	50	CFAA	
O=C1Nc2ccccc2[C@]12CCN[C@@H]2c1ccccc1	62001325	GSGZVMALTPALHZ-WBVHZDCISA-N	264.328	2.611	0	50	CFAA	biogenic
COc1ccc2c(c1)C[C@H](N[C@H]1CC[C@@H](CO)CC1)CC2	121544766	ZBWNSFWNYIFYQD-KBRIMQKVSA-N	289.419	2.693	0	50	CFAA	
COc1ncccc1-c1csc(NCCSC)n1	252506921	WDHOCNFHYDHUHS-UHFFFAOYSA-N	281.406	2.989	0	50	CFAA	
COC(=O)[C@@H](C)c1cc(=O)oc2cc(OC)c(Cl)cc12	30822710	PYMOLWRTHHANDZ-ZETCQYMHSA-N	296.706	2.732	0	50	CFAA	
CCn1nccc1CCN1CCO[C@@H](c2ccsc2)C1	253421263	UCYCLFRXKJEMJG-OAHLLOKOSA-N	291.420	2.581	0	50	CFAA	
Cc1cnn([C@@H](C)CNc2cc(C)nc3cc(C)nn23)c1	72454599	VLDFBHKUBDYTDM-ZDUSSCGKSA-N	284.367	2.524	0	50	CFAA	
CN[C@H](CC(C)(C)C)C(=O)NC(C)(C)c1ncc(C)s1	449341509	UPQRWDHBQWXEDR-LLVKDONJSA-N	297.468	2.827	0	50	CFAA	
CCc1ccc2occ(C(=O)N3C[C@@H](F)C[C@H]3CO)c2c1	334711026	ZVXDVBNHKGOKJC-RYUDHWBXSA-N	291.322	2.540	0	50	CFAA	
CN(CCCn1ccnc1[C@H]1CCOC1)c1ccccc1	72423506	KTCFOBZDKZWFNA-HNNXBMFYSA-N	285.391	2.914	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@H]1c1ncc[nH]1)c1ccccc1	334829208	BMRJROFNVBVNKK-JSGCOSHPSA-N	269.348	2.877	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCCCO1)c1ccc(-n2ccnc2)cc1	159898790	ZWYZNNMRBWDXBJ-XJKSGUPXSA-N	299.374	2.619	0	50	CFAA	
CC(C)c1noc([C@@H](C)NC(=O)c2ccsc2)n1	223244813	YXPVVSQWKRWONZ-MRVPVSSYSA-N	265.338	2.746	0	50	CFAA	
O=C(O)CC[C@@H]1CCCN(CCC(F)(F)F)C1	80944872	HIIDOQUUCIQWKU-VIFPVBQESA-N	253.264	2.516	0	50	CFAA	
c1cnc2c(-c3nc([C@@H]4CCOC4)no3)cccc2c1	96141183	PGOJVPIXLRFLCO-LLVKDONJSA-N	267.288	2.789	0	50	CFAA	
COCCC[C@H](C)C(=O)NC1(C)Cc2ccccc2C1	180018787	XSRBQBLYAVKRRG-ZDUSSCGKSA-N	275.392	2.723	0	50	CFAA	
CCOCC(C)(C)NC(=O)[C@H](c1ccccc1C)N(C)C	95507969	JHPHKLBHPFECCW-HNNXBMFYSA-N	292.423	2.529	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)CC(=O)N(C)c1ccccc1	244852619	UVTUCSAPUNXIEZ-MRXNPFEDSA-N	290.407	2.540	0	50	CFAA	
CCOc1ccccc1C(=O)N1CCO[C@@H]2CCCC[C@H]21	298716477	LBNSYGMQXHKLCN-GDBMZVCRSA-N	289.375	2.869	0	50	CFAA	
Cc1cccnc1NC(=O)COc1cccc2c1ccn2C	253408033	KIECRZDFNCLFEZ-UHFFFAOYSA-N	295.342	2.899	0	50	CFAA	
Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1	183719268	BIADBWGBCSCTQQ-UHFFFAOYSA-N	296.305	2.874	0	50	CFAA	
O=C(c1cccc2cccnc12)N1C[C@H]2CC[C@H]1C2	299093071	UPOUYBVFXCQVJD-AAEUAGOBSA-N	252.317	2.859	0	50	CFAA	
CCCc1csc([C@@H]2CN3CCC[C@H]3CO2)n1	252714464	SAWBXOOBAGSBFA-RYUDHWBXSA-N	252.383	2.631	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@]2(C)CCNC2)C1	299739187	LQPZLHPDCCCFFA-HDMKZQKVSA-N	286.419	2.699	0	50	CFAA	
O=C(O)c1cnc2c(Cl)cc(C(F)(F)F)cn12	261494953	XAXCHISMSFVBBE-UHFFFAOYSA-N	264.590	2.705	0	50	CFAA	
Cc1cccc2nc(CCN[C@H]3CCSC3)[nH]c12	825230905	SHDQBXNNSFSKDL-NSHDSACASA-N	261.394	2.509	0	50	CFAA	
Cc1ocnc1C(=O)Nc1ccccc1Cn1ccnc1C	825286758	SHBRTWRDVMUVRA-UHFFFAOYSA-N	296.330	2.789	0	50	CFAA	
CCCOc1ccccc1CCNC(=O)NC1CCC1	584889337	HCHWGHSHGUGPQT-UHFFFAOYSA-N	276.380	2.870	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)N1CC[C@@H](c2ncon2)C1	1419498611	QSHLEMWKVLQLAQ-JHJVBQTASA-N	277.368	2.602	0	50	CFAA	
C[C@@H](C1CC1)N(C)c1cnn(C(C)(C)C)c(=O)c1Cl	1548506789	KGNBXKSJLAYCFY-VIFPVBQESA-N	283.803	2.886	0	50	CFAA	
CCCn1cncc1CNCc1ccc(-n2ccnc2)cc1	1461119452	IBDNNVAUAFUJOF-UHFFFAOYSA-N	295.390	2.769	0	50	CFAA	
c1cc(CN[C@@H]2CCOC3(CCOCC3)C2)cs1	82145940	CEGRJLOOEYCSIS-CYBMUJFWSA-N	267.394	2.566	0	50	CFAA	
C[C@@H](c1cccc(Cl)c1)N1CC[C@H](C(=O)O)C1	86789322	ZWPIZMPINOGBLZ-ONGXEEELSA-N	253.729	2.808	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)NCc1ccccc1COC	277293132	UYXMAPCPBNBYEI-HOTGVXAUSA-N	291.391	2.654	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCCC[C@@H]1[C@H]1CCCC[C@H]1O	408522144	DVKRPEQTWIBXMY-FVQBIDKESA-N	290.407	2.869	0	50	CFAA	
Cc1ccc2c(c1)[C@H](Nc1ncc(C(=O)O)cn1)CC2	652535944	BZBXPAJDZDPJSQ-CYBMUJFWSA-N	269.304	2.583	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2C[C@@H]2C1)N1CC[C@H](c2cccnc2)C1	573610183	HSUUKZKQYCJJJQ-LUYZLQTOSA-N	270.376	2.834	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CCC[C@@H]2C[C@@H]21	796591976	YEYXDAKBRLRUDX-SCZZXKLOSA-N	251.717	2.751	0	50	CFAA	
FC(F)Cn1ccc(NCc2cccc3nsnc23)n1	1616041297	OAJBGFMAWGNMDH-UHFFFAOYSA-N	295.318	2.765	0	50	CFAA	
Cc1cnc(C2(NC(=O)CCCC3CC3)CCC2)[nH]1	1650881068	SLCGWGFDXFTGLZ-UHFFFAOYSA-N	261.369	2.794	0	50	CFAA	
C[C@H](C(=O)O)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1	237411766	FVHAUKQVVDFIRY-YGRLFVJLSA-N	297.782	2.559	0	50	CFAA	
CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1	13759526	CPLDRNDCOXGWFY-UHFFFAOYSA-N	292.338	2.800	0	50	CFAA	
O=C(Cc1noc(-c2ccccc2)n1)Nc1ccccc1	16577445	WOXZWSXUKDZODQ-UHFFFAOYSA-N	279.299	2.918	0	50	CFAA	
CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)O)ccc12	489188	CIESTRWQJLTKEP-JTQLQIEISA-N	290.315	2.906	0	50	CFAA	biogenic,in-vitro
O=C1NCCC[C@@H]1Sc1nc2ccc(Cl)cc2[nH]1	335336454	JVOUOTJMIIOSCR-JTQLQIEISA-N	281.768	2.587	0	50	CFAA	
O=C(CC1CC1)N1CCC[C@H](Nc2ccccc2)C1	164017098	VPFDEHDZCSEJSW-HNNXBMFYSA-N	258.365	2.890	0	50	CFAA	
O=C1CCCc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc21	1875381606	ASBGAYIEIWBPCP-KBXCAEBGSA-N	271.360	2.679	0	50	CFAA	
COc1ccc(CN2CC[C@H](O)CC23CCC3)cc1	334969452	UCAJCEFWABBYJZ-AWEZNQCLSA-N	261.365	2.575	0	50	CFAA	
O=C(c1ccccc1Cl)n1nnc2ccccc21	292830	YFGVKPQRAANIMK-UHFFFAOYSA-N	257.680	2.773	0	50	CFAA	
O=C(N[C@H]1CCCc2ncccc21)N1CCCCC1	2325772810	NIFIYVOTRVJAOT-AWEZNQCLSA-N	259.353	2.655	0	50	CFAA	
CCc1cnccc1C(=O)N=c1cc(CC(C)(C)C)o[nH]1	2325790532	SAPSJDZOVROITG-UHFFFAOYSA-N	287.363	2.895	0	50	CFAA	
COc1cc2c(=NCc3ccncc3)[nH]c(C)nc2cc1F	2325822919	WMZRFEOZNUDBFH-UHFFFAOYSA-N	298.321	2.515	0	50	CFAA	
O=C(Nc1cnccn1)[C@@H]1SCCc2sccc21	126192224	YIYZQHOFYXVRKF-LLVKDONJSA-N	277.374	2.507	0	50	CFAA	
O=C(O)Cc1csc(NC(=O)c2ccccc2Cl)n1	40527	MBBKORPBNSPVEM-UHFFFAOYSA-N	296.735	2.676	0	50	CFAA	
Cc1ccc2c(c1)c1c3n2CCN(C(N)=O)[C@H]3CCC1	49939	DGUSFMGFVIXVRR-AWEZNQCLSA-N	269.348	2.721	0	50	CFAA	
Cc1cc(N)n(-c2ccc(OC(F)(F)F)cc2)n1	92509	BGHFCLLPFXATNV-UHFFFAOYSA-N	257.215	2.662	0	50	CFAA	
COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1	102521	WZBSVHIIMCBIAK-UHFFFAOYSA-N	283.393	2.696	0	50	CFAA	
O=C(COc1ccccc1)N1CCc2ccccc21	143485	HZNJZXDUXCEMRI-UHFFFAOYSA-N	253.301	2.655	0	50	CFAA	
COc1cccc(NC(=O)CSc2nnc(C)s2)c1	237127	SIKPEWYWPNYZPA-UHFFFAOYSA-N	295.389	2.586	0	50	CFAA	
COc1cc(OC)cc(C(=O)N(C(C)C)C(C)C)c1	315873	KFYZHBMAKSFNFS-UHFFFAOYSA-N	265.353	2.963	0	50	CFAA	
Cc1ccc(NC(=O)COc2ccc(C=O)cc2)cc1	454033	JLNLKPWVMIDVAA-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
Cc1cc(S(=O)(=O)N(C)c2ccccc2)ccc1F	619931	BELRHANYXDDVHV-UHFFFAOYSA-N	279.336	2.959	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C(C)C	1321784	LSKOBBMGJQZPPY-HOCLYGCPSA-N	272.392	2.785	0	50	CFAA	biogenic
Cc1cc(F)cc(CN2CCC[C@]23CCCN(C)C3=O)c1	2356152881	FVRRYAOLPJOPDA-KRWDZBQOSA-N	290.382	2.721	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](Cc2ccco2)C[C@H]1C(=O)O	4241550	NCPUWOBDSCCLCK-PWSUYJOCSA-N	295.335	2.532	0	50	CFAA	
CCc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)cs1	6729197	HKFQWVNXFLVADC-SKDRFNHKSA-N	253.367	2.608	0	50	CFAA	
CCOC(=O)CSc1nnc(C2CCCC2)n1CC	6731546	NAPHSMDSBSMMBH-UHFFFAOYSA-N	283.397	2.611	0	50	CFAA	
FC(F)(F)c1[nH]c(Br)nc1Br	8698427	JOTAIPGEZUZEEJ-UHFFFAOYSA-N	293.868	2.954	0	50	CFAA	
CC[C@@]1(CO)CCCN(C(=O)c2cc(CC(C)C)c[nH]2)C1	412266569	DWQWLAKWSPJKGO-QGZVFWFLSA-N	292.423	2.838	0	50	CFAA	
Cc1ccc(N2CCN([C@@H]3CCSC3)CC2)cc1	55142207	VTMYMZSVZFMNCZ-OAHLLOKOSA-N	262.422	2.623	0	50	CFAA	
CCCN(Cc1cccnc1)C(=O)c1cscn1	20780270	DVQNFDKSRDMUIX-UHFFFAOYSA-N	261.350	2.591	0	50	CFAA	
Cc1cc2cc(CNC(=O)c3ccc[nH]3)ccc2[nH]1	144525274	OXBDLUFZYCKLCS-UHFFFAOYSA-N	253.305	2.734	0	50	CFAA	
Cc1nc([C@@H](O)Cc2ccccc2)n(-c2ncccc2C)n1	65491980	WJNBCOAOLFRELA-HNNXBMFYSA-N	294.358	2.555	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	252516417	SJUFPSVPUBCCEO-ACVJOUTJSA-N	250.386	2.909	0	50	CFAA	
Cc1ccc(OCCN(C)CC[C@H]2CCCN2C)cc1	124757610	WEJKIQMPZFBUSL-MRXNPFEDSA-N	276.424	2.790	0	50	CFAA	
COc1ccc(CN2CCCC[C@H]2CO)c(C)c1C	4951321	UEPBGBFQLXGEFW-HNNXBMFYSA-N	263.381	2.659	0	50	CFAA	
Cc1cc(C)c(NC(=O)C2CCN(C)CC2)c(C)c1	71375992	BCTPBVXNFAXDKC-UHFFFAOYSA-N	260.381	2.892	0	50	CFAA	
COc1c(F)cccc1CN(Cc1nccn1C)C1CC1	215633031	VHKUEEYJGMXJRB-UHFFFAOYSA-N	289.354	2.732	0	50	CFAA	
CCOC(=O)c1nccn1CC[C@@H]1C[C@@H]2C=C[C@H]1C2	71751437	XTENRLLXWOGWTF-FRRDWIJNSA-N	260.337	2.662	0	50	CFAA	
CCC[C@H](N)C(=O)Nc1ccc(C)c(OCC(F)F)c1	236935500	UCLWBFNWSGQIGC-NSHDSACASA-N	286.322	2.705	0	50	CFAA	
CCCc1cc(NCCc2cccnc2)n2nccc2n1	72418346	JDGRPTXGHFCTPO-UHFFFAOYSA-N	281.363	2.731	0	50	CFAA	
CCc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H](C)c1ccccc1	129099213	XTNRTEDPFMOLKT-OCCSQVGLSA-N	298.390	2.595	0	50	CFAA	
O=C1O[C@H](C(Cl)(Cl)Cl)c2ccc(O)cc21	30836249	NKSWQBGRTOQUBI-ZETCQYMHSA-N	267.495	2.974	0	50	CFAA	
Cc1cc(N(C)Cc2ccncc2C)n2nc(C)c(C)c2n1	72408639	SUIZXEVTGGQQBX-UHFFFAOYSA-N	295.390	2.994	0	50	CFAA	
CCCCSc1ncc(CN2CCC[C@@H](OC)C2)cn1	215999782	UFZSKIRCWLOUHR-CQSZACIVSA-N	295.452	2.980	0	50	CFAA	
Cc1cc2ncnc(N3CCOCC(F)(F)C3)c2cc1C	606443904	QKGGYUDNXFJGHP-UHFFFAOYSA-N	293.317	2.719	0	50	CFAA	
COC(=O)Cc1c[nH]c2cccc(Br)c12	42689415	WCLDTMGLWGZIHG-UHFFFAOYSA-N	268.110	2.646	0	50	CFAA	
O=C1NC2(CCCCCC2)NN1c1ccc(F)cc1	334160431	DQYXZMLDEQFCKF-UHFFFAOYSA-N	263.316	2.910	0	50	CFAA	
O[C@]1(CN[C@@H]2CC[C@H](Cc3ccccc3)C2)CCSC1	249076044	BDPRVUVUTBAXLU-ZACQAIPSSA-N	291.460	2.855	0	50	CFAA	
COc1cc(NC(=O)NC[C@H]2CCCOC2)ccc1C	299799783	ZZMIAXBJYDZDRU-GFCCVEGCSA-N	278.352	2.552	0	50	CFAA	
COc1cccc(CN(C)Cc2nc(C)c(C)n2C)c1	670440532	WRJWMEMUWGTPSH-UHFFFAOYSA-N	273.380	2.678	0	50	CFAA	
CCOC(=O)CNc1cc(C(F)(F)F)cc(Cl)n1	66323337	SOWHJBNHOLUGTL-UHFFFAOYSA-N	282.649	2.729	0	50	CFAA	in-vitro
Cc1ccoc1C(=O)NC[C@@H]1CCCN(c2ccncc2)C1	952968258	FLJMTHQNAJDQOX-AWEZNQCLSA-N	299.374	2.629	0	50	CFAA	
Cc1occc1C(=O)NC[C@@](C)(O)C1CCCCC1	170611525	CNQISHKQARQAMK-OAHLLOKOSA-N	265.353	2.649	0	50	CFAA	
CN(C(=O)CCCCCCN)c1ccc(F)c(F)c1	170677498	DHJDFXGJKKFHMR-UHFFFAOYSA-N	270.323	2.837	0	50	CFAA	
CC1(C)C[C@@H]1NC(=O)c1cc(F)cc2cccnc12	271034392	HYBCHZDNHOSPRI-LBPRGKRZSA-N	258.296	2.902	0	50	CFAA	
O=C(O)c1nc2c(Br)cccc2s1	95635261	SPKGFAPPOURYHT-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	in-vitro
O=C(c1cnc(O)c2ccccc12)N1CC(CC(F)F)C1	566132880	HTTNNPDWRFFBRK-UHFFFAOYSA-N	292.285	2.668	0	50	CFAA	
Cc1cccc(CNC(=O)N2[C@H]3CC[C@H]2CC(C)C3)n1	660407847	UDOLNULDTJDBCN-GJZGRUSLSA-N	273.380	2.863	0	50	CFAA	
O=C(O)[C@H](c1ccccc1)N1CC[C@@H](c2cccnc2)C1	583446252	VQPKCCRKZXCAMC-CVEARBPZSA-N	282.343	2.697	0	50	CFAA	
O=C(Nc1nc(O)c2c(n1)CCCC2)c1ccoc1C1CC1	585125304	MYNKNPXSWUMZTH-UHFFFAOYSA-N	299.330	2.784	0	50	CFAA	
O=C(Nc1cccnc1C1CC1)c1cccc2c1OCCO2	1615618389	STVYLEUNMSOYBO-UHFFFAOYSA-N	296.326	2.983	0	50	CFAA	
CCc1nc(C)sc1CN[C@@H](C)CC(C)(C)NC(C)=O	1506411157	OLKVNXHSVDKBFN-JTQLQIEISA-N	297.468	2.797	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)c1cc(OC)ccn1	1506396999	XNZISLYBBAKHJD-UHFFFAOYSA-N	288.351	2.900	0	50	CFAA	
Cc1nc(N2CCCC2)nc(N2CCC(F)(F)CC2)c1C	1529160231	ZJLLVZJQBCEBSQ-UHFFFAOYSA-N	296.365	2.929	0	50	CFAA	
O=C1CC[C@H](Cn2ccnc2-c2sccc2Cl)N1	1875248173	AVBCJIGQDNDBKZ-MRVPVSSYSA-N	281.768	2.544	0	50	CFAA	
CC(C)O[C@@H](C)c1nnc2n1-c1ccc(F)cc1CC2	1772810921	QOIXMWDAANNPHO-JTQLQIEISA-N	275.327	2.991	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)CNC(=O)C1CCCCC1	15592006	IKJAGSVSHVOLJN-UHFFFAOYSA-N	292.354	2.769	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1C1CC1	134110545	IEPUEBXIBRSMES-MCIONIFRSA-N	273.380	2.736	0	50	CFAA	
CCOc1c(F)cccc1C(=O)N1CC(C)(C)OC[C@@H]1C	489641448	MXWRTFBUXJUMOP-NSHDSACASA-N	295.354	2.864	0	50	CFAA	
Cc1cn(-c2ccccc2)nc1NC(=O)[C@](C)(O)C1CCC1	813443701	HROSZODFZYVRSG-QGZVFWFLSA-N	299.374	2.670	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1c(C)coc1C	9764024	NMBOTQSCJSYDQG-UHFFFAOYSA-N	273.288	2.935	0	50	CFAA	
O=C(N[C@H]1CSc2ccccc21)[C@H]1CC(C2CC2)=NO1	1875293051	AQBAFJDAACLDNV-QWHCGFSZSA-N	288.372	2.505	0	50	CFAA	
CC(C)n1nc(C(=O)Nc2ccc(Cl)cc2)cc1N	1875343179	SQOZOTRIDVLBPO-UHFFFAOYSA-N	278.743	2.952	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](C[C@H]1CCCCN1)C(F)(F)F	1775954821	LWUGKUUNTUKGML-ZJUUUORDSA-N	296.333	2.974	0	50	CFAA	
Cn1nc(CN2CCC(NC3CCC3)CC2)c2ccccc21	897981976	SZVIZRSLIUBWML-UHFFFAOYSA-N	298.434	2.680	0	50	CFAA	
O=C(Cc1cccc(O)c1)N1CCC2(CCCC2)C1	174850129	DLKKUECPGWANFI-UHFFFAOYSA-N	259.349	2.727	0	50	CFAA	
N[C@H]1CCCCN(Cc2ccc(Cl)c(F)c2)C1	82106879	RAVIDAYMPBUBOB-NSHDSACASA-N	256.752	2.792	0	50	CFAA	
CCCN1CCC[C@@H](Nc2nnc(C(C)C)s2)C1	670426624	YSEIKHYOYVRGSB-LLVKDONJSA-N	268.430	2.948	0	50	CFAA	
CCc1nc2cc(F)ccc2cc1C(=O)N1CCC1	2325775793	UAMWHTHAAATRCU-UHFFFAOYSA-N	258.296	2.782	0	50	CFAA	
Cc1ncc(NC(=O)c2conc2C2CCCC2)n1C	2325790080	LLKUGGGHODKPCH-UHFFFAOYSA-N	274.324	2.626	0	50	CFAA	
Cn1c(=O)cc(-c2nc(C(F)(F)F)no2)c2ccccc21	2325821311	DVWNUCJSFUYNCG-UHFFFAOYSA-N	295.220	2.607	0	50	CFAA	
C=CC(=O)N1CCC(Oc2c(C)cccc2C)CC1	2325884338	PYULORLBICZUJM-UHFFFAOYSA-N	259.349	2.859	0	50	CFAA	
CC(=O)NC(NC(C)=O)c1cccc(Oc2ccccc2)c1	65299	RZZHDBWYNCFZOX-UHFFFAOYSA-N	298.342	2.750	0	50	CFAA	
COC(=O)c1c(-c2ccc(F)cc2)csc1N	105287	DZCBSOKWTGUFCJ-UHFFFAOYSA-N	251.282	2.923	0	50	CFAA	
O=C(O)c1cc2cnccc2nc1-c1ccccc1	153761	JIFDGHZNEPJPIG-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCC(C)CC2)cc1C	302829	FHWJCEAJGPSPJS-UHFFFAOYSA-N	261.365	2.941	0	50	CFAA	
Cc1ccccc1CNS(=O)(=O)c1ccc(F)cc1	378889	FKBKUEJPQICIEQ-UHFFFAOYSA-N	279.336	2.613	0	50	CFAA	
CC(=O)OCc1cc(OC(=O)c2ccccc2)ccc1O	450941	XDRWOXHXXDFJKD-UHFFFAOYSA-N	286.283	2.675	0	50	CFAA	
c1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1	613518	FLGLEKPVJISISW-UHFFFAOYSA-N	279.328	2.915	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)[C@@H](C)n2ccnc2C(C)C)CC1	2356144482	ZTALPVKZYGDQLS-MGPQQGTHSA-N	293.411	2.641	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccc(F)c(F)c1C(=O)O	2523070	KNCVGCGLFIHUST-UHFFFAOYSA-N	257.236	2.648	0	50	CFAA	
Cn1cc(NC(=O)c2ccc(Cl)cc2F)cc1C(=O)O	2541383	PPFMJQFZMNYHOC-UHFFFAOYSA-N	296.685	2.768	0	50	CFAA	
CC[C@H](C)NCCCOc1ccc(C(=O)OC)cc1	2824818	SQNZZQLOWNCPNA-LBPRGKRZSA-N	265.353	2.630	0	50	CFAA	
COc1ccc(C=O)cc1O[C@H](C(=O)O)c1ccccc1	3884168	UPXUEIMEVCVCLQ-HNNXBMFYSA-N	286.283	2.712	0	50	CFAA	
Cc1ccc(NC(=O)C(=S)NC2CCCC2)cc1	4833821	QEXNWMZUWPEBHP-UHFFFAOYSA-N	262.378	2.793	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)c1	4975685	ZEKYDNUAGNTWGC-CYBMUJFWSA-N	288.391	2.889	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)c1cccc(OC)c1	6715598	UGWHUVVCTBONAP-UHFFFAOYSA-N	270.332	2.753	0	50	CFAA	
OC[C@@H](N[C@H]1CCCc2c(O)cccc21)c1ccco1	225409192	PTENHXUVFIIBLG-UONOGXRCSA-N	273.332	2.686	0	50	CFAA	
NC(=O)c1cc(NC(=O)c2cccs2)ccc1Cl	22023127	VKQZOHUEKIQAFU-UHFFFAOYSA-N	280.736	2.753	0	50	CFAA	
N#CC1(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)CC1	67975173	YCGYPNWYJMUDQM-CYBMUJFWSA-N	290.750	2.544	0	50	CFAA	
CCc1cccc(NC(=O)Cn2cnc(C)c2C)c1	171667007	RRTLLCAFZFLYCA-UHFFFAOYSA-N	257.337	2.701	0	50	CFAA	
CCc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1	38486239	BFEPACLDCMABMG-UHFFFAOYSA-N	299.355	2.571	0	50	CFAA	
Cc1ccc(O)c(C(=O)N2CCCC[C@@H]2c2ccnn2C)c1	281016421	GCWXXPGGEOPGMZ-OAHLLOKOSA-N	299.374	2.802	0	50	CFAA	
COC(=O)c1ccc(C(F)(F)F)nc1Br	32911374	PEEBGPINNABOSD-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
c1ccc(-c2nnn(-c3cnc4ccccc4c3)n2)cc1	4855586	ZSSLWKYJESFQMN-UHFFFAOYSA-N	273.299	2.878	0	50	CFAA	
CC(C)CC[C@H]1CCCCN1C(=O)[C@H]1CCCNC1	122589338	UCBDFBULKJJKKJ-LSDHHAIUSA-N	266.429	2.803	0	50	CFAA	
CCn1nc(C)c(CNC[C@H]2CCO[C@@H]2C(C)C)c1C	328621525	HTZUHLJRXUPCAV-GDBMZVCRSA-N	279.428	2.671	0	50	CFAA	
CNc1c(Cl)ncnc1N[C@H](C)Cc1c(C)noc1C	124978839	VLXRJFGVOKSTNN-SSDOTTSWSA-N	295.774	2.820	0	50	CFAA	
CN(C)Cc1c[nH]c2cc(Br)ccc12	35635660	CKUNQRCQLWHINE-UHFFFAOYSA-N	253.143	2.992	0	50	CFAA	
CCOC(=O)c1ccc(-c2noc(C3CC3)n2)cc1	42684356	YUKRBJVOIXTABL-UHFFFAOYSA-N	258.277	2.791	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@@H](c2ccccc2)C1	40443182	SIZBVZFDWNCKJM-CYBMUJFWSA-N	275.348	2.980	0	50	CFAA	
O=C(NCCc1ccccn1)NC1CCC(F)(F)CC1	341252936	IHGVUIOZYHCQKK-UHFFFAOYSA-N	283.322	2.501	0	50	CFAA	
CCCCc1ccc(C(=O)NC[C@@H]2CCOC2)cc1	41371862	GKWGYPZXWGCHKD-AWEZNQCLSA-N	261.365	2.796	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C=Cc2ccccc2[C@@H]1O	44831029	KYJBOYBBQNSQCN-STQMWFEESA-N	261.321	2.640	0	50	CFAA	
O=C(c1ccc(Cl)cn1)N1CCSc2ccncc21	177528253	AYHAUSIUZRCPDD-UHFFFAOYSA-N	291.763	2.883	0	50	CFAA	
CC(C)n1ccnc1C1CCN(c2cnccn2)CC1	95376709	VZZQAIULHXPDIT-UHFFFAOYSA-N	271.368	2.638	0	50	CFAA	
Cc1ocnc1C(=O)N1CCc2ccc(F)cc2[C@H]1C	97784789	OGAWXNFIKODSRV-SECBINFHSA-N	274.295	2.882	0	50	CFAA	
CC[C@@H](COC)NC(=O)c1ccc2oc(C)cc2c1	97505991	OMPUGUYBGMYRRJ-ZDUSSCGKSA-N	261.321	2.896	0	50	CFAA	
CCN(Cc1noc(C2CCC2)n1)Cc1nccs1	97402526	MVSWBRVAEVFZAV-UHFFFAOYSA-N	278.381	2.816	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]2(CC[C@@H](O)C2)C1	606301576	MMBMNROEWAATPC-BXUZGUMPSA-N	255.358	2.549	0	50	CFAA	
CC[C@H](NC(=O)CCc1n[nH]c(C)c1C)c1nccs1	534654268	BTQBGOCFKJRQNK-NSHDSACASA-N	292.408	2.683	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CNCC[C@H]1c1ccc(F)cc1	299805336	JIGWOQRYVVMPAI-UONOGXRCSA-N	294.370	2.796	0	50	CFAA	
CCN1CCOc2ccc([C@H](O)CC(C)C)cc2C1	299759366	GQZRWWMJMIUQQD-OAHLLOKOSA-N	263.381	2.980	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C)C2=CCCCC2)nc(C)n1	670444678	MNYDXXBGRCHXCW-LLVKDONJSA-N	259.353	2.712	0	50	CFAA	
Clc1ccccc1N1CCN(C[C@@H]2CCCOC2)CC1	243893248	APSWWEOHEFSKJR-AWEZNQCLSA-N	294.826	2.889	0	50	CFAA	
O=C(CCc1cccc(O)c1)N[C@@H]1CCc2ccc(O)cc21	1548729927	ZSGDVNRDOKSAAK-QGZVFWFLSA-N	297.354	2.834	0	50	CFAA	
Cc1c(Cl)cccc1CNC(=O)[C@@H]1CC[C@H](C(=O)O)C1	1565528139	OCCPAVXLKDMPFZ-MNOVXSKESA-N	295.766	2.766	0	50	CFAA	
FC1(F)CCC(Cn2cc([C@H]3CCCNC3)nn2)CC1	641138155	GIYADZSTMKDUDU-LBPRGKRZSA-N	284.354	2.571	0	50	CFAA	
Cc1cncc(CN2CCO[C@@H](c3cccc(O)c3)C2)c1	189929593	RZNAMOPRJUDTCQ-QGZVFWFLSA-N	284.359	2.669	0	50	CFAA	
CNC(=O)Nc1ccc(Br)c(C)c1F	194199544	GJROYYNYCLKIOG-UHFFFAOYSA-N	261.094	2.648	0	50	CFAA	
COc1c(C)cccc1CNc1ncnc(C)c1OC	656213234	ZODWLVBDEBDODZ-UHFFFAOYSA-N	273.336	2.723	0	50	CFAA	
CC[C@@H](NC(=O)Nc1c(C)cccc1C)C(OC)OC	583652008	XYZUHMQHRGFSIW-GFCCVEGCSA-N	280.368	2.822	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@](C)(C(=O)O)C1)c1ccccc1F	584908081	AMUPVSMBOOMTMP-SOGBHIHOSA-N	291.322	2.552	0	50	CFAA	
OCCc1ccnc(NCc2ccc(Cl)s2)c1	585117210	UVYXVMTTYSMIQK-UHFFFAOYSA-N	268.769	2.943	0	50	CFAA	
COCCC1(c2nc(Cc3nocc3C)no2)CCCC1	1616041436	RTRMQERPZXZMCU-UHFFFAOYSA-N	291.351	2.805	0	50	CFAA	
COc1cccc2ccc(NC[C@@]3(C)CCN(C)C3)nc12	1529187714	YASISHSNIXMCQV-QGZVFWFLSA-N	285.391	2.997	0	50	CFAA	
O=c1c(Cl)c(Cl)cnn1CCOc1ccccc1	4218955	BMFWQHIIOLHLTO-UHFFFAOYSA-N	285.130	2.629	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCc1cccc(Cl)c1	6725720	HQPRBNKIJAQDJA-CHWSQXEVSA-N	295.766	2.847	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)OCCO2	16602253	OKMMEOYSGYORLI-YPMHNXCESA-N	275.348	2.766	0	50	CFAA	
Cc1nc2c(C)ccc(C)c2c(O)c1CN1CCN(C)CC1	19793597	AUBZKNFOCGNIOP-UHFFFAOYSA-N	299.418	2.613	0	50	CFAA	
COC(=O)c1ccc(/C=C2\C(=O)Nc3ccccc32)o1	4543007	FSPPZBHXOVRUGT-FLIBITNWSA-N	269.256	2.559	0	50	CFAA	
CNC[C@@H](C)CNC(=O)[C@@H](C)c1cc2ccccc2o1	237302754	XXBTZDPKXZFCDB-NEPJUHHUSA-N	274.364	2.508	0	50	CFAA	
CCc1ccc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)o1	252432118	WEXZZFLVIRPIKA-UHTWSYAYSA-N	291.347	2.700	0	50	CFAA	
Cc1ccc2nc(NC3CCNCC3)c3ncc(C)n3c2c1	1875380203	IJCXXGOVOQOYRH-UHFFFAOYSA-N	295.390	2.663	0	50	CFAA	
COC(=O)c1cc(F)c(Br)c(N)c1Cl	1875391482	AZPVSPILKQOENW-UHFFFAOYSA-N	282.496	2.610	0	50	CFAA	
CC(C)c1ccccc1CN(C)C(=O)[C@H](N)CC1CC1	1875311386	XHOAMHGBAZQLAW-MRXNPFEDSA-N	274.408	2.896	0	50	CFAA	
O[C@H]1CCC[C@@H]1CN[C@H](c1ncc[nH]1)C1CCCCC1	1775985294	MAHMRBIISZMVNW-ILXRZTDVSA-N	277.412	2.782	0	50	CFAA	
CC(C)Oc1ccc([C@H](C(=O)O)N2CCCC2)cc1	37742914	YTMJIIMYHLZQJD-CQSZACIVSA-N	263.337	2.695	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)CC1=CCCCC1	263499942	KOQCQCZMLCPGPZ-AAEUAGOBSA-N	265.353	2.589	0	50	CFAA	
CN(C[C@@H]1Cc2ccccc2O1)C1CSCCSC1	670454174	MSNUGUGOINLCFL-AWEZNQCLSA-N	295.473	2.771	0	50	CFAA	
O=C(CCCc1cccs1)NCc1cc(C2CC2)n[nH]1	584885754	NZQLHFPGCXVBFE-UHFFFAOYSA-N	289.404	2.988	0	50	CFAA	
O=C1NCCCC[C@@H]1CSc1nc2ccccc2[nH]1	952881115	FZAIQBLLDZEERY-SNVBAGLBSA-N	275.377	2.571	0	50	CFAA	
NC(=O)c1c(N)sc2c1CCC1(CCCCC1)C2	337230	TYZAWYPABJJKNJ-UHFFFAOYSA-N	264.394	2.868	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@](C)(C(=O)O)C1	720523202	XCPMDVSCEXNFGR-TVQRCGJNSA-N	257.330	2.545	0	50	CFAA	
CC[C@@](C)(NC(=O)C12CC1C2)c1nc(C)cs1	2325897665	CTFATBIUBPMXAV-BKDHPRRPSA-N	250.367	2.603	0	50	CFAA	
FC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12	49223	IVQNLZLTODPMKU-UHFFFAOYSA-N	285.273	2.524	0	50	CFAA	
O[C@H](CNC1CC1)Cn1c2ccccc2c2ccccc21	129528	VRGIOLYGCLOIJI-CQSZACIVSA-N	280.371	2.907	0	50	CFAA	
COCC(=O)Oc1ccc(OCc2ccccc2)cc1	149527	RBYRQMJSCBUYSE-UHFFFAOYSA-N	272.300	2.817	0	50	CFAA	
OCc1nc2ccccc2n1Cc1ccc(F)cc1	210334	XRKDLXMSSGWKQR-UHFFFAOYSA-N	256.280	2.716	0	50	CFAA	
COc1cccc(C(=O)Nc2cc(OC)ccc2OC)c1	265840	IJHFHCBAXQOQJI-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	biogenic
Cc1cc(C)c(S(=O)(=O)Nc2ccccn2)c(C)c1	304381	MAZQRAQBFNFFGC-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)Nc1ncccc1C	309425	XBRWTUPOTBAQBC-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
Cc1c(O)ccc(C(=O)COc2ccccc2F)c1O	315555	ZYCMWPLATLINDX-UHFFFAOYSA-N	276.263	2.807	0	50	CFAA	
C[C@@H]1CN(c2ncnc3c2oc2ccccc23)C[C@@H](C)O1	542830	RTBVWPVXLVPYGF-GHMZBOCLSA-N	283.331	2.990	0	50	CFAA	
CCn1nc(C)c(NC(=S)NCc2ccco2)c1C	612191	HTHMFMMGTREQKZ-UHFFFAOYSA-N	278.381	2.599	0	50	CFAA	
COc1ccc(-c2ncc3c(ncn3C)n2)c(Cl)c1	2356133736	ASSGXZOWQKYBHM-UHFFFAOYSA-N	274.711	2.692	0	50	CFAA	
Cn1cc(C(=O)N2[C@H]3CCC[C@@H]2C[C@H](O)C3)c2ccccc21	2356162811	LCSGTVBTAQQHON-WDNDVIMCSA-N	298.386	2.696	0	50	CFAA	
CN(CCC[C@H]1CCCO1)C(=O)c1ccc2ccccn12	2356166327	TTXGURJWPPANIF-HNNXBMFYSA-N	286.375	2.971	0	50	CFAA	
Nc1c(C(=O)Nc2ccccc2O)sc2ncccc12	10011099	PINFHRWHOTXPQZ-UHFFFAOYSA-N	285.328	2.836	0	50	CFAA	
C[C@@H]1CC[C@@H](C)N1C(=O)c1csc(-c2cnccn2)n1	225468122	QUDBWEKPMWAHHF-NXEZZACHSA-N	288.376	2.613	0	50	CFAA	
COc1ccc(-c2nn3c(O)cc(C)nc3c2C)cc1OC	8844006	WFVJVFLTEJXJHW-UHFFFAOYSA-N	299.330	2.736	0	50	CFAA	
Fc1cccc(Cc2noc(COCC3CC3)n2)c1	225588120	XLWOVCHWVJNMAZ-UHFFFAOYSA-N	262.284	2.726	0	50	CFAA	
CC(=O)c1c(C)cc(C)c(CN2CC[C@H](CN)C2)c1C	67784528	XLQSXRRTHLXQSR-OAHLLOKOSA-N	274.408	2.595	0	50	CFAA	
NC(=O)c1ncc(C(F)(F)F)cc1Oc1ccccc1	165660255	AWKMBVZDPBKNJP-UHFFFAOYSA-N	282.221	2.992	0	50	CFAA	
Cc1cccc(Cl)c1C(=O)N[C@@H]1C[C@H]2OCC[C@@H]12	1074608575	VBYNUGYDPMHZSZ-MVWJERBFSA-N	265.740	2.556	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@](C)(c3ccccc3)C2)c1	179442345	FVKMLSSVYNUGJV-KRWDZBQOSA-N	283.375	2.614	0	50	CFAA	
Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1	57537	ZXVNMYWKKDOREA-UHFFFAOYSA-N	291.734	2.845	0	50	CFAA	biogenic,world
Cc1nc(C(=O)O)nn1-c1ccc(Cl)cc1Cl	2555689	BVKZMZBRCLNUBT-UHFFFAOYSA-N	272.091	2.581	0	50	CFAA	
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC1CCCC1	2775074	NCVYMMKAVVNPJY-UHFFFAOYSA-N	295.692	2.765	0	50	CFAA	
Cn1nncc1C(=O)N1CCCC(C)(C)c2ccccc21	281515805	XQDWYLRTHGELOD-UHFFFAOYSA-N	284.363	2.533	0	50	CFAA	
CSc1nc(C)c2c(n1)N(c1ccc(O)cc1)CC2	4052029	YAZOUQVIOSTOMH-UHFFFAOYSA-N	273.361	2.907	0	50	CFAA	
CCN(C)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1	72480920	FUGDZXBKGQUSMM-JKSUJKDBSA-N	258.365	2.600	0	50	CFAA	
COC[C@H]1CCN(Cc2cnc(-c3cccs3)nc2)C1	215474605	FDXSNHWMJXYXSS-LBPRGKRZSA-N	289.404	2.673	0	50	CFAA	
C[C@H]1Cc2cccc3c(=O)c(C(=O)NC4CCCC4)cn1c23	33089061	ICSNJWXNBDRTIY-NSHDSACASA-N	296.370	2.791	0	50	CFAA	
COC(=O)c1ccnc(NCc2cc(F)ccc2OC)c1	32518017	LKVBOXOJOUOOLV-UHFFFAOYSA-N	290.294	2.628	0	50	CFAA	
CN1CCC(C(=O)N2CCC(C3CCCC3)CC2)CC1	360463973	AOFBGYHCBSKCDB-UHFFFAOYSA-N	278.440	2.757	0	50	CFAA	
CC(C)(F)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1	154193305	JZYBTCHVLJCRSI-UHFFFAOYSA-N	296.361	2.654	0	50	CFAA	
CCOCCC(=O)N1CCC(Oc2ccc(F)cc2)CC1	77386327	VAGDXDSFQWDVPM-UHFFFAOYSA-N	295.354	2.622	0	50	CFAA	
CN1CC[C@H]2[C@@H](CCCN2Cc2ncc(Cl)s2)C1	334152755	MTEYRVNMEJLEFB-QWRGUYRKSA-N	285.844	2.713	0	50	CFAA	
CN1CCC[C@@]2(CCN(C(=O)[C@H]3CCc4ccccc43)C2)C1	334207086	JLHDFNDMNSWDLP-PKOBYXMFSA-N	298.430	2.661	0	50	CFAA	
Cc1ccc(O)c(CN2CC[C@H](O)c3ccccc3C2)n1	371877623	XRHRIWVSYGIYMO-INIZCTEOSA-N	284.359	2.535	0	50	CFAA	
Cc1ncc([C@H](C)N[C@@H]2CCO[C@H](C3CC3)C2)c(C)n1	157911212	SRGCZSRAAKAYEZ-PEYYIBSZSA-N	275.396	2.702	0	50	CFAA	
C[C@H]1C[C@H](N[C@@H](CCO)c2cccs2)C[C@@H](C)O1	241383082	MSLOZIINFUGZID-RNJOBUHISA-N	269.410	2.717	0	50	CFAA	
CC[C@@H](C)[C@@H](NC(=O)N1CCCc2ccccc21)C(=O)O	40547469	YCXJWZMMTSVQPW-BXUZGUMPSA-N	290.363	2.648	0	50	CFAA	
O=C(NC[C@@H](O)c1cccc(F)c1)c1cccc2c1CCC2	195194439	DHTGXKGFSNGTPF-QGZVFWFLSA-N	299.345	2.778	0	50	CFAA	
CCCCc1cn(C2CCN(C(=O)CC3CC3)CC2)nn1	48224055	TXMCZRJTUHIJMR-UHFFFAOYSA-N	290.411	2.584	0	50	CFAA	
C[C@@H]1CN(C(=O)N[C@H]2CCCOC2)[C@@H]1c1ccccc1	227266319	OGGUIKHQMGHKFF-SNPRPXQTSA-N	274.364	2.568	0	50	CFAA	
CN(Cc1ccccc1-n1cccn1)[C@@H]1CCSC1	130487000	PWZQTWIGIHUYQD-CQSZACIVSA-N	273.405	2.810	0	50	CFAA	
Fc1cccc2ccc(CN3CCC4(CCNCC4)C3)nc12	426701344	CKLNEHPMNPHJGM-UHFFFAOYSA-N	299.393	2.949	0	50	CFAA	
COc1cc(-c2nc([C@@H]3CCOC3)no2)ccc1C	96162998	INZXUSJQBCHVFR-LLVKDONJSA-N	260.293	2.558	0	50	CFAA	
O=C(O)[C@@H]1C[C@]12CCCN(C(=O)OCc1ccccc1)C2	145571673	AFZFJLKFGPVCET-BBRMVZONSA-N	289.331	2.510	0	50	CFAA	
Nc1cc(Br)c(F)cc1OCCF	236327471	OJPAVVWYBJOEHH-UHFFFAOYSA-N	252.058	2.519	0	50	CFAA	
CCCCCc1cn(Cc2ccc(CO)cc2)nn1	91914679	TXPAMSIMCQBLCL-UHFFFAOYSA-N	259.353	2.551	0	50	CFAA	
CC(C)Oc1ccccc1-c1nc2c([nH]1)CCNC2	95373721	WUGDSBQZRUYGDK-UHFFFAOYSA-N	257.337	2.510	0	50	CFAA	
Cc1cnccc1CCN[C@@H](C)c1cn2ccccc2n1	574531270	OIKHKCASVIIHEL-AWEZNQCLSA-N	280.375	2.931	0	50	CFAA	
CC(C)c1n[nH]c2c1CN(C(=O)CCC(F)(F)F)CC2	584888190	OPKRSTCUZNEUJD-UHFFFAOYSA-N	289.301	2.760	0	50	CFAA	
Cc1nccn1C[C@H](C)N1CCCN(c2ccccc2)CC1	821751141	JZMHBJPAAZHVBS-INIZCTEOSA-N	298.434	2.792	0	50	CFAA	
C[C@@H](NC(=O)CCC(=O)NC1CCCC1)C1=CCCCC1	827989667	QXQNYFLHGZQVII-CYBMUJFWSA-N	292.423	2.831	0	50	CFAA	
C[C@@H](Cc1ccccc1)NC(=O)c1nc2ccccc2[nH]1	669368794	JFRSHJQORSCROD-LBPRGKRZSA-N	279.343	2.924	0	50	CFAA	
OC[C@@H]1CCCN(CCCNc2nccc3ccccc23)C1	952969155	MKFUWIKLVIHJIS-OAHLLOKOSA-N	299.418	2.741	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CC3(CC3)c3ccccc32)o1	170067782	PNMPMVSRWHMODZ-UHFFFAOYSA-N	283.283	2.670	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	188730428	YJAWKHYJXDROPI-YPMHNXCESA-N	265.353	2.769	0	50	CFAA	
FC(F)COCCN1CCS[C@H]2CCCC[C@H]21	189533368	DFNTVXLDZGQFEA-MNOVXSKESA-N	265.369	2.628	0	50	CFAA	
C[C@@H](NCc1nc(C2CC2)nn1C)c1c(F)cccc1F	564913749	ZCKMNONXNPYPPU-SECBINFHSA-N	292.333	2.822	0	50	CFAA	
C[C@H](N[C@H]1CCCN(c2cccnn2)C1)C(C)(C)C(F)F	657917296	BYXZZPISZZQOBB-RYUDHWBXSA-N	298.381	2.715	0	50	CFAA	
CCc1cc(OC)ccc1CN1CCOCC(F)(F)C1	585084669	LXUITQDBOPPHFM-UHFFFAOYSA-N	285.334	2.725	0	50	CFAA	
Cc1cccc([C@H](C)N2CCC([C@@H](F)C(N)=O)CC2)c1	585133386	GTPJYNLXOAUOIN-SWLSCSKDSA-N	278.371	2.591	0	50	CFAA	
CCC[C@@H](C(=O)O)S(=O)(=O)c1ccc2ccccc2c1	216152045	KYHOBMWBXAWNFP-AWEZNQCLSA-N	292.356	2.867	0	50	CFAA	
Cc1cc(-c2c(N3CCCC3)cnnc2O)ccc1F	1506401576	UDGVFJINYAWRGI-UHFFFAOYSA-N	273.311	2.897	0	50	CFAA	
CO[C@@H](C)c1nnc(NC(=O)c2cc(C)nc(C)c2)s1	1529142958	ZTTHWOBSBHSZRZ-VIFPVBQESA-N	292.364	2.510	0	50	CFAA	
Cc1cc(C)nc(CN(C)c2noc(C3CC3)n2)c1	1529154972	MHZHTGUFAXIMEY-UHFFFAOYSA-N	258.325	2.595	0	50	CFAA	
CCCCn1nc(C)cc1NC(=O)c1ccc(OC)nc1	1529196652	CTGHSRUUWGYEDW-UHFFFAOYSA-N	288.351	2.648	0	50	CFAA	
C[C@H](CCC(=O)Nc1ccccc1Cl)C(=O)O	617120	GVVKUGVLBJILAR-MRVPVSSYSA-N	255.701	2.779	0	50	CFAA	
O=C(NCc1ccc(Br)o1)c1ccco1	225468981	OOVOIHIBMCUSQF-UHFFFAOYSA-N	270.082	2.565	0	50	CFAA	
O=C(c1onc2ncccc12)N1CCC[C@@H]1c1cccnc1	1775981412	SWVBKQWOAWFTRB-CYBMUJFWSA-N	294.314	2.595	0	50	CFAA	
NCc1nnc(N2CCC[C@H](c3ccc(Cl)cc3)C2)o1	1772707881	WWBPNCQJNCRFQP-NSHDSACASA-N	292.770	2.566	0	50	CFAA	
CCOc1ccc(C(=O)Nc2cccc(C(=O)NC)c2)cc1	13630619	XHZUIRNSHPZHSQ-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
CCN1CCC(NC(=O)c2cccc(OC(C)C)c2)CC1	16605013	OYHNURZJMNFRPY-UHFFFAOYSA-N	290.407	2.688	0	50	CFAA	
O=C(O)CCSc1ncnc2cc(Cl)ccc12	16661443	DCFIFRJRNVWTCV-UHFFFAOYSA-N	268.725	2.850	0	50	CFAA	
CC1(C)C[C@H]1C(=O)NCCCOC1CCCCC1	152169545	NXIMOPGRHANOJO-ZDUSSCGKSA-N	253.386	2.888	0	50	CFAA	
CC1(NS(=O)(=O)c2cc3cc(F)ccc3s2)CC1	1857533131	DCDFJFQZOLQCOC-UHFFFAOYSA-N	285.365	2.871	0	50	CFAA	
c1nc(C2CC2)cc(N2CCC(C3CCNCC3)CC2)n1	1857738952	GHDCCVUGMANTLC-UHFFFAOYSA-N	286.423	2.570	0	50	CFAA	
CC[C@@H](Oc1ccc(Br)cc1)C(=O)O	2581485	SOOHCBKDVIPIIJ-SECBINFHSA-N	259.099	2.691	0	50	CFAA	in-vitro
Cc1noc(C)c1CN1C[C@H](O)C[C@H]1c1ccc(F)cc1	336583268	XTMNGOFIINDJJM-ZBFHGGJFSA-N	290.338	2.738	0	50	CFAA	
C[C@@H]1CCN(C(=O)N(C)C2CCCC2)C[C@@H]1n1ccnc1	253398353	SRNGSZUCTVLGTH-HIFRSBDPSA-N	290.411	2.760	0	50	CFAA	
C[C@@H](CCC(=O)O)NC(=O)CC1CC(c2ccccc2)C1	263358853	SSKYVRQNXGNFOF-OPFPJEHXSA-N	289.375	2.940	0	50	CFAA	
CCc1nnc([C@H]2CCCN(Cc3cc(C)no3)[C@H]2C)o1	952852564	AKJGOGZTAJPYFP-AAEUAGOBSA-N	290.367	2.697	0	50	CFAA	
C[C@H](ONC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2O1)c1ccncc1	1875308569	LNWOXJYEFFAAPY-MHEUCROKSA-N	290.363	2.538	0	50	CFAA	
CC(C)Cc1cc(N2Cc3c[nH]nc3[C@@H](C)C2)ncn1	894894368	NEICYUZJJPCIPI-NSHDSACASA-N	271.368	2.522	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCCNCCN(C)C	20418784	LYEZZJJQBRABHF-CQSZACIVSA-N	264.413	2.730	0	50	CFAA	
O=C(O)c1cccnc1CN1CCC[C@@H]1c1nccs1	65428609	CLLVGLDJKGIYBK-GFCCVEGCSA-N	289.360	2.573	0	50	CFAA	
O=Cc1cccnc1SCC(=O)c1ccccc1	334895	PWLPEHDEYWKNOL-UHFFFAOYSA-N	257.314	2.869	0	50	CFAA	
O=C(CC1CC1)Nc1cccc(-c2nnc3n2CCC3)c1	2325715495	HXGGDRJHSKJIPL-UHFFFAOYSA-N	282.347	2.630	0	50	CFAA	
COc1ccc(C(=O)COc2ccccc2OC)cc1	230475	XZENRLBGEKSCQB-UHFFFAOYSA-N	272.300	2.966	0	50	CFAA	
Cc1cccnc1NC(=S)NC(=O)c1ccccc1	269337	RPIWCILWIFNVCU-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
S=C(NCCc1ccccc1)NCCc1ccccc1	305822	HVCLISLMGLZZDM-UHFFFAOYSA-N	284.428	2.936	0	50	CFAA	
Cc1ccc(C)c(C(=O)NCc2ccc3c(c2)OCO3)c1	514814	OUSAFRYEVCVLQF-UHFFFAOYSA-N	283.327	2.962	0	50	CFAA	
O=C(C[C@@H]1Nc2ccccc2NC1=O)c1ccccc1	1251161	JHKAPHKPMPKZHG-AWEZNQCLSA-N	266.300	2.692	0	50	CFAA	
COC(=O)c1ccc(CNc2ccccc2OC)o1	4237824	JHSQYTQBKFILKE-UHFFFAOYSA-N	261.277	2.687	0	50	CFAA	
CCC(=O)c1cc2c(cc1NC(=O)C(C)C)OCCO2	4410715	TWPVSPLEIDYZLB-UHFFFAOYSA-N	277.320	2.645	0	50	CFAA	
CCOC(=O)C(=C/C=C\c1ccccc1)C(=O)OCC	4776194	DRRHNLFDEWIFTL-FLIBITNWSA-N	274.316	2.752	0	50	CFAA	
CC[C@@H](CO)NCc1ccc(-c2ccccc2F)o1	4842741	HLZQHFHPRJZMDW-NSHDSACASA-N	263.312	2.946	0	50	CFAA	
CC(C)NC(=O)COCc1cc(-c2ccc(F)cc2)on1	6876421	VAPJRQYYNYCJJJ-UHFFFAOYSA-N	292.310	2.522	0	50	CFAA	
CCc1nnc(NC(=O)CSc2ccc(F)cc2)s1	8769423	IIASZUOCGVXMNL-UHFFFAOYSA-N	297.380	2.970	0	50	CFAA	
O[C@@H]1CCC[C@H](NCc2ccc(F)cc2Cl)C1	225263269	DCOWHPMYBNYAJV-NWDGAFQWSA-N	257.736	2.872	0	50	CFAA	
CCN1CCCN(c2ncnc3c(C)csc23)CC1	225456079	ZAYUGBPUDSSVDP-UHFFFAOYSA-N	276.409	2.532	0	50	CFAA	
CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1	59740769	DMHMGFFYSCLTSZ-STQMWFEESA-N	282.428	2.576	0	50	CFAA	
CC(C)Oc1ccc([C@H](C)NCC(=O)N2CCCC2)cc1	135715820	ZKCLFPGGSCMWJJ-AWEZNQCLSA-N	290.407	2.747	0	50	CFAA	
Fc1ccc(-c2noc(CCCN3CCCC3)n2)cc1	20542879	COXRZFVFAOBDQD-UHFFFAOYSA-N	275.327	2.904	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1cc2cc(Cl)ccc2[nH]1	1074598600	MYNQLAWFBHXKBM-ZKYQVNSYSA-N	290.750	2.729	0	50	CFAA	
Cc1[nH]c2c(CN3[C@H]4CC[C@@H]3CC(=O)NC4)cccc2c1C	67934849	SNDWQWDWNZNKMO-CABCVRRESA-N	297.402	2.638	0	50	CFAA	
CC(C)c1cccc(N2CCN(C3CCOCC3)CC2)n1	67884717	NONOKAKBGJLSRG-UHFFFAOYSA-N	289.423	2.506	0	50	CFAA	
CCc1sc(C(=O)O)cc1-c1ccc(C(N)=O)cc1	67854920	GXUIYQZDTGLQRG-UHFFFAOYSA-N	275.329	2.775	0	50	CFAA	
Cc1cnc(C)c(N2CCO[C@@H](CCc3ccccc3)C2)n1	65370080	WIQJKDNHOGSOCB-KRWDZBQOSA-N	297.402	2.931	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(O[C@H]2CCCC[C@H]2O)cc1	252504718	DMDZWBISFUBONY-CAPXZKIUSA-N	289.375	2.963	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)Nc3cnn(C)c3C)no2)cc1	2798410	YJWUJTDVADEZKB-UHFFFAOYSA-N	296.330	2.944	0	50	CFAA	
CCCCc1ccc(CC(=O)N2CC[C@H](N)C[C@H]2C)cc1	236895837	KDLALBXHWDPMFD-PBHICJAKSA-N	288.435	2.910	0	50	CFAA	
CCCC[C@]1(C)NC(=O)[C@@H](C(Cl)(Cl)Cl)O1	71771162	CNHJJRABEVWTKQ-POYBYMJQSA-N	274.575	2.778	0	50	CFAA	
CC(C)[C@H]1N(C(=O)NC2CCC(N)CC2)CC12CCCC2	333659156	LGKLUUMIFSLBRF-YMAMQOFZSA-N	293.455	2.867	0	50	CFAA	
COc1ccccc1CCNC(=O)[C@H]1C[C@H](C)O[C@H](C)C1	241515772	OHVVPMFVWOOSSQ-AGGWBTHJSA-N	291.391	2.558	0	50	CFAA	
CCN1CCCC[C@@H]1CNC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	241587977	OYRYNFXCKLFHQG-ZJIFWQFVSA-N	295.471	2.985	0	50	CFAA	
Cc1noc(-c2ccccc2OCc2nc(C3CC3)no2)n1	72171177	HYQIMPBHTHTAOO-UHFFFAOYSA-N	298.302	2.884	0	50	CFAA	
CCN(Cc1ccc(OC)cc1C)Cc1nccn1C	215216676	QDEPIOZBQHXWPF-UHFFFAOYSA-N	273.380	2.759	0	50	CFAA	
CCC(=O)O[C@]1(c2ccc(C)cc2)CCN(C)[C@@H]1C	33864872	ROOQMFGONPGNRH-CZUORRHYSA-N	261.365	2.868	0	50	CFAA	
COCCOc1ccc(NCc2cncs2)cc1F	157404985	JIQPIAZQDRALPV-UHFFFAOYSA-N	282.340	2.920	0	50	CFAA	
N[C@H]1CCCN(C(=O)Cc2cccc3ccccc23)CC1	72143032	UFSROEFCQJJIHH-INIZCTEOSA-N	282.387	2.722	0	50	CFAA	
c1coc(-c2ncc(-c3nccn3[C@H]3CCCOC3)cn2)c1	72432251	HBQCJNSGPIFIFY-ZDUSSCGKSA-N	296.330	2.952	0	50	CFAA	
Cc1cc(Br)cc(C(=O)Nc2ncccn2)c1	130993039	HUGCXEGZRSJKHO-UHFFFAOYSA-N	292.136	2.800	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)c1cnn2c1CCCC2	77503626	UWBJFBANSNARAA-CQSZACIVSA-N	298.390	2.628	0	50	CFAA	
Cc1csc([C@H](C)NC(=O)c2ccn(C)c2C)n1	195208920	RFYVVDDUXOXWKF-VIFPVBQESA-N	263.366	2.589	0	50	CFAA	
C1CC2(C1)O[C@@]1(CCCO1)C1(CCC1)O[C@@]21CCCO1	43199262	PQLLJUHVPIXDGO-HOTGVXAUSA-N	280.364	2.892	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCCCCC2)n(C)n1	82120721	WMIDTGLLDGLBSR-UHFFFAOYSA-N	263.385	2.950	0	50	CFAA	
CO[C@@H]1CCC[C@@H](NC(=O)Cc2cnc3ccccc3c2)C1	225490046	AYFUTXRYCBUIHQ-HZPDHXFCSA-N	298.386	2.851	0	50	CFAA	
Clc1ccn2c(I)cnc2c1	89202151	OXFRWJAGUOTHEH-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	
c1cc(CNc2nnc(C3CC3)o2)cc(-n2cccn2)c1	91270200	GTVLXJDALVGILM-UHFFFAOYSA-N	281.319	2.745	0	50	CFAA	
Cc1ccc(CCC(=O)NC2(C(=O)O)CCCC2)c(C)c1	237677783	JLXDEXZHFGHEQB-UHFFFAOYSA-N	289.375	2.750	0	50	CFAA	
COc1ccc(-c2ncc(F)c(N(C)C)n2)cc1C	97775719	ZTNXOYGOMRPUOP-UHFFFAOYSA-N	261.300	2.666	0	50	CFAA	
Cc1cc(C)c2c(N3CCC(F)(F)CC3)ncnc2n1	95383464	ZAXJGCYZCWSGFL-UHFFFAOYSA-N	278.306	2.877	0	50	CFAA	
O=C(NC1(CN2CCCC2)CCCCC1)C1CC=CC1	584896761	BHKDITOTTKEQEH-UHFFFAOYSA-N	276.424	2.868	0	50	CFAA	
COC(=O)c1nc(C(F)(F)F)ccc1Br	47202562	FZNHWZAWAMWBSA-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	in-vitro
CCOc1ccc(CC(=O)Nc2cnn(CC)c2C)cc1	874821466	PIFHIUUMJLARCP-UHFFFAOYSA-N	287.363	2.791	0	50	CFAA	
Cc1nc[nH]c1C(=O)Nc1ccccc1CN1CCCCC1	952872165	IKJOIRMMPJAOAU-UHFFFAOYSA-N	298.390	2.956	0	50	CFAA	
COCCCN1CCC(Oc2cncc(Cl)c2)CC1	408519022	SRFIGIWSCMCPQA-UHFFFAOYSA-N	284.787	2.615	0	50	CFAA	
COc1ccc(Cl)cc1Cc1noc([C@@H]2CCOC2)n1	273657965	DWKGRRKTKMLCGP-SECBINFHSA-N	294.738	2.826	0	50	CFAA	
CCN(Cc1coc(C)n1)[C@@H]1CCN(c2ccccc2)C1=O	647964408	IJMKWUIQSBYHLK-MRXNPFEDSA-N	299.374	2.610	0	50	CFAA	
Cc1ccc(N[C@H]2CCOC[C@H]2C)cc1C(=O)NC(C)C	195099456	OWVNQPUWFCXXED-CJNGLKHVSA-N	290.407	2.970	0	50	CFAA	
Cc1ccc(F)c(CN2CCO[C@@H](C(F)F)C2)c1	585080682	CMRSOOMSGBVEPO-GFCCVEGCSA-N	259.271	2.600	0	50	CFAA	
CC[C@@H](NC(=O)C1(Nc2ccccc2)CC1)[C@H](O)C(C)C	585131199	OEHSUUXLAJMBSL-HUUCEWRRSA-N	290.407	2.543	0	50	CFAA	
CCc1ocnc1C(=O)NC(C)(C)c1cc(C(F)F)on1	1615003114	FINZDBOXEBGRQE-UHFFFAOYSA-N	299.277	2.828	0	50	CFAA	
CCCc1cnc(C)nc1NCCNc1ncccc1C	1529126079	WJIHWFCEOWJTDS-UHFFFAOYSA-N	285.395	2.965	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H](CO)CC[C@H]2C)c(Cl)c1	225428204	WQHCBUDMYOUSNM-NEPJUHHUSA-N	281.783	2.881	0	50	CFAA	
COc1cc(F)ccc1CN(C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704354188	VSYPSIREMUNTDK-SDSIWUNFSA-N	293.382	2.816	0	50	CFAA	
Fc1ccccc1-c1ccnc(N2C[C@H]3C[C@H]3C2)n1	1875286825	IEFZIJHBIPXYFY-PHIMTYICSA-N	255.296	2.739	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C[C@H](O)COCc1ccccc1F	5524244	AXBWTBDQEIFRII-FMKPAKJESA-N	295.398	2.966	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccc(N2CCCC2=O)cc1	5439838	PCEZAAGBWIONIQ-UHFFFAOYSA-N	260.337	2.798	0	50	CFAA	
CCCc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cs1	16604636	MSIKOUHZMXMYAO-QWRGUYRKSA-N	267.394	2.950	0	50	CFAA	
CCc1nc(C)c(CN2CCC(N3CCCC3)CC2)o1	19147704	MARJGASPGMJULV-UHFFFAOYSA-N	277.412	2.606	0	50	CFAA	
Cc1cccc(OCCCCN2CCOCC2)c1C	19595493	ORHHNPOIXRLFFP-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
COc1ccccc1-c1noc([C@H](C)n2cccn2)n1	19745223	DHENZQULXSPQTA-JTQLQIEISA-N	270.292	2.551	0	50	CFAA	
Cc1c(C(=O)O)cccc1-c1ccc([C@@H]2CNC(=O)C2)cc1	1875249436	SPAZVMGSAHNLDV-AWEZNQCLSA-N	295.338	2.964	0	50	CFAA	
O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1	111471146	OYQCKJOOZSRKIN-UHFFFAOYSA-N	287.359	2.857	0	50	CFAA	
Cc1nnc(C[S@](=O)c2ccc3ccccc3c2)n1C	123351485	JFAOCLUUPDIHJU-HXUWFJFHSA-N	285.372	2.585	0	50	CFAA	
COC(=O)c1cc(C(=O)N2C[C@@H](C(C)C)[C@H]2C(C)C)c[nH]1	456347047	RPMWUFNWUXERLU-GXTWGEPZSA-N	292.379	2.554	0	50	CFAA	
COc1ccc(CN[C@@H]2Cc3ccccc3[C@H]2N)cc1F	903821442	KLHRBRLWFKWQMU-NVXWUHKLSA-N	286.350	2.549	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3nc(O)n(C)c3c2)cc(C)n1	1138741303	IBNXRUHWTZIBSV-UHFFFAOYSA-N	296.330	2.543	0	50	CFAA	
Cc1nnc([C@H](C)N[C@H](CO)c2ccc(C(C)C)cc2)o1	1875281559	HSGQAUHTBAQHIX-XHDPSFHLSA-N	289.379	2.886	0	50	CFAA	
CC(C)c1ccc(CNC(=O)[C@H]2C[C@@H]3C[C@H](N)[C@@H]3C2)cc1	1875271196	FQYLHYKQGQQAPJ-TWMKSMIVSA-N	286.419	2.800	0	50	CFAA	
C=CC(=O)N[C@H]1CCc2[nH]c3ccc(C)cc3c2C1	1875375091	QQMUFUFJNCSHMI-NSHDSACASA-N	254.333	2.636	0	50	CFAA	
C[C@@H](C(=O)Nc1cc(C(F)(F)F)[nH]n1)c1ccccn1	1774384231	TZZDNRGFOBXDRC-SSDOTTSWSA-N	284.241	2.566	0	50	CFAA	
O=Cc1ccn(C(F)(F)[C@H](F)OC(F)(F)F)c1	1775956611	RJJMAIOZJHKPSF-ZCFIWIBFSA-N	261.121	2.682	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CC[C@H](O)CC12CCC2	422010483	AFUXQGDOOPLPQY-AJNGGQMLSA-N	277.408	2.719	0	50	CFAA	
O=S(=O)(Nc1cccc2ccccc12)N1CCCC1	106863	QEYRUJWUCUZTMI-UHFFFAOYSA-N	276.361	2.592	0	50	CFAA	
Cc1nc(-c2ccc3cccc(F)c3n2)n([C@H]2CCOC2)n1	2100547378	IDJUEMAQIIUREA-LBPRGKRZSA-N	298.321	2.902	0	50	CFAA	
CC(=O)n1c(-c2ccccc2O)cc(=O)n1-c1ccccc1	2080383935	DXEYJKSGQNMSMA-UHFFFAOYSA-N	294.310	2.672	0	50	CFAA	
CCc1ccc(N[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1	1062682	VCLABCPKVAUGLP-INIZCTEOSA-N	294.354	2.993	0	50	CFAA	
CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)C2	121091	BXGNOZXGIOGFOW-VHSXEESVSA-N	252.310	2.689	0	50	CFAA	biogenic
Cc1ccc(S(=O)(=O)Nc2ccccc2O)cc1	409040	JDCWGLBOQFHJQM-UHFFFAOYSA-N	263.318	2.501	0	50	CFAA	
Cc1ccnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1	419515	YGOQLSRQXKGTQO-GFCCVEGCSA-N	299.399	2.855	0	50	CFAA	
COC(=O)Nc1sc2c(c1C(=O)OC)CCCC2	475524	VDJBQJWJPISWTD-UHFFFAOYSA-N	269.322	2.592	0	50	CFAA	
O[C@]12CCCC[C@H]1[C@H](c1ccc(F)c(F)c1)NCC2	758955	JMEOWFDQSWXKOY-CQDKDKBSSA-N	267.319	2.921	0	50	CFAA	
CC(C)Oc1nccn2c(-c3ccc4c(c3)OCO4)cnc12	2356138814	QPPNLVOBIBHSAS-UHFFFAOYSA-N	297.314	2.912	0	50	CFAA	
O=C(COc1ccc(Cl)cc1)NCc1ccco1	2568450	GHYHPMUTKDEZPX-UHFFFAOYSA-N	265.696	2.628	0	50	CFAA	
CC(C)CCNC(=O)/C=C/c1ccc2c(c1)OCO2	2831874	GTOFGNOMRUHITA-GQCTYLIASA-N	261.321	2.591	0	50	CFAA	
COC(=O)Cn1nc(-c2ccccc2)c2ccccc21	3913648	RBYOCUDWQCQSAM-UHFFFAOYSA-N	266.300	2.876	0	50	CFAA	
OCCC[C@@](F)(Cl)C(F)(F)Br	4241484	YTPPNYJNPZSDFJ-BYPYZUCNSA-N	255.461	2.651	0	50	CFAA	
Cc1scc(C(=O)N[C@@H](C)[C@H]2CCCO2)c1C	6730033	OUHIBRAHDCVAMD-JOYOIKCWSA-N	253.367	2.662	0	50	CFAA	
CCC[C@@H](N=c1ccc2nnc(C(F)F)n2[nH]1)C1CCC1	413447784	IVCWQSGPXNXEGH-SNVBAGLBSA-N	295.337	2.865	0	50	CFAA	
O=C(Cc1ccccc1)[C@@H]1C(=O)Nc2ccccc21	100819408	GIJOSBZDOYLKLR-OAHLLOKOSA-N	251.285	2.534	0	50	CFAA	
CSCc1noc(CN[C@@H](C)Cc2ccccc2F)n1	65424994	LXAGVTIQRIRIQV-JTQLQIEISA-N	295.383	2.793	0	50	CFAA	
Cc1ccc2c(C)c(C(=O)N3CCC[C@H]3CO)oc2c1	20539561	BYHDDCXSFBJZHC-LBPRGKRZSA-N	273.332	2.647	0	50	CFAA	
Nc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1	1076057	YQAACMLWJDIIPE-UHFFFAOYSA-N	270.376	2.823	0	50	CFAA	
COc1cc(N[C@@H](C)CCCN)c2ncccc2c1	1530862	INDBQLZJXZLFIT-NSHDSACASA-N	259.353	2.783	0	50	CFAA	biogenic,fda
O=C(NC[C@H]1CCCCS1)c1noc2c1CCCCC2	329995882	NXLGMIDEGWLYAQ-LLVKDONJSA-N	294.420	2.959	0	50	CFAA	
CCOC(=O)[C@@H]1S[C@@H](c2ccccc2)SCC1=O	4105024	FQOYPXWOSSEWGZ-YPMHNXCESA-N	282.386	2.666	0	50	CFAA	
CC[C@@H](NC(=O)CN1CCCCCCC1)c1ccncc1	219614810	JZFUBLDEJQTITQ-MRXNPFEDSA-N	289.423	2.915	0	50	CFAA	
CCC(=O)NCCCCCCCCCNC(=O)CC	4652593	KOEYJURMZBCQGW-UHFFFAOYSA-N	270.417	2.770	0	50	CFAA	
CC(C)(C)C(=O)N1CCOc2nc(Br)ccc21	39961386	GSNJTWSMKVIJNQ-UHFFFAOYSA-N	299.168	2.616	0	50	CFAA	in-vitro
Nc1cc(Br)cnc1NCc1ccco1	36226290	WJHYENZMGYTOLH-UHFFFAOYSA-N	268.114	2.631	0	50	CFAA	
CN(C)c1ccc(CN(Cc2ccncc2)C2CC2)cn1	215474938	UTXDSWSWKGOYCY-UHFFFAOYSA-N	282.391	2.707	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](N)[C@H](c2ccccc2)C1	44136290	KTKQDEYFBRXGAI-UONOGXRCSA-N	276.380	2.738	0	50	CFAA	
CCC(=O)Nc1ccc(-c2ccc(C(=O)O)o2)cc1	226352627	NMHPXGHHTDHOJD-UHFFFAOYSA-N	259.261	2.993	0	50	CFAA	
NC[C@H]1CCCN1C(=O)c1cc2cccc(Cl)c2o1	238049305	VTLZKLCTJHVICH-SNVBAGLBSA-N	278.739	2.650	0	50	CFAA	
CCC(CC)NC(=O)N1CC[C@@](O)(c2ccccc2C)C1	426641304	AXTCRTDUKQTHLA-KRWDZBQOSA-N	290.407	2.787	0	50	CFAA	
Cc1cnn([C@H]2CCN(C(=O)c3ccc(Cl)o3)C2)c1	290612744	FFKFGXHELVWRGJ-JTQLQIEISA-N	279.727	2.525	0	50	CFAA	
O=C(CCc1ccon1)NCc1cc(C2CC2)ccc1F	615475957	QJVCFMLSOHEBEV-UHFFFAOYSA-N	288.322	2.940	0	50	CFAA	
CCCc1nnc(NCCc2noc(C3CCCC3)n2)o1	95354082	WDUNJVIOFQKEDJ-UHFFFAOYSA-N	291.355	2.717	0	50	CFAA	
Cc1nc([C@H]2CCOC2)cc(N(C)CCc2ccccc2)n1	426723869	KVLHYDKPIAOYJM-INIZCTEOSA-N	297.402	2.968	0	50	CFAA	
CCc1cnc(N)nc1N[C@H](CC)c1cccnc1	95353604	ABBDVXSIXLUXJT-GFCCVEGCSA-N	257.341	2.579	0	50	CFAA	
CO[C@H]1CCCN(c2cc(N(C)c3ccccc3)ncn2)C1	292522095	PCGKXUZOGZDFMI-HNNXBMFYSA-N	298.390	2.860	0	50	CFAA	
NCCn1cc(-c2ccc(SC3CCCCC3)o2)nn1	95379718	AKVUZRJXNZAOKU-UHFFFAOYSA-N	292.408	2.922	0	50	CFAA	
CC(C)C[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C	238161247	RIFZFLUCEFLNCJ-CYBMUJFWSA-N	259.346	2.791	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O	239425984	VOMKSZXVDGMLIR-UMNSNSEZSA-N	293.407	2.913	0	50	CFAA	
CC[C@@]1(CO)CCCN(C(=O)CCc2ccccc2)C1	91637053	UESFMRCYZMYSNX-QGZVFWFLSA-N	275.392	2.630	0	50	CFAA	
O=C(Nc1cc(C(F)(F)F)ccn1)c1cscn1	180573702	QPZQMOVNMIFDHF-UHFFFAOYSA-N	273.239	2.809	0	50	CFAA	
CCOC(=O)c1nnc(-c2ccc(F)cc2)s1	259582417	KLXHDAYREWQQAJ-UHFFFAOYSA-N	252.270	2.521	0	50	CFAA	
C[C@@H]1Cc2c3c(n(C)c2[C@H](C)C1)[C@@H](NC=O)CCC3	257356606	JGKUCOKSRHBTHC-WDMOLILDSA-N	260.381	2.834	0	50	CFAA	
Cc1cc(C)c(NC(=O)Nc2cnn(CCF)c2)c(C)n1	626568625	ONGZWYRXVULGJM-UHFFFAOYSA-N	291.330	2.817	0	50	CFAA	
c1cncc(CN2CC3(COc4ccccc4C3)C2)c1	1940197553	YTLNCGZTWRFQSN-UHFFFAOYSA-N	266.344	2.519	0	50	CFAA	
CCCn1cnnc1[C@H](C)NC1Cc2ccccc2C1	584887661	DLUYHSZTVCNZQY-LBPRGKRZSA-N	270.380	2.506	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)c2cc(Cl)cn2C)C1	584884768	HBCBLDFYUYPANQ-LLVKDONJSA-N	284.787	2.567	0	50	CFAA	
CC(C)n1cnnc1SC[C@@H](O)CC1CCCC1	170608265	YBXYPFGFCABIQW-LBPRGKRZSA-N	269.414	2.892	0	50	CFAA	
Fc1cc(CNc2ncccn2)ccc1OC(F)F	170603091	LINWSAVLKUHBAD-UHFFFAOYSA-N	269.226	2.829	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@@H]1C[C@@H](C)O[C@H]1C	630161733	NZCZRUNRFZTOLT-NTZNESFSSA-N	291.347	2.754	0	50	CFAA	
OCC[C@H]1CCCN(c2ccnc(Cc3ccccc3)n2)C1	166386259	LNJIPFBDUZYYFB-MRXNPFEDSA-N	297.402	2.666	0	50	CFAA	
OCC[C@@H]1CCCN(c2ccnc(Cc3ccccc3)n2)C1	166386374	LNJIPFBDUZYYFB-INIZCTEOSA-N	297.402	2.666	0	50	CFAA	
O=C(Nc1cc[nH]n1)Nc1ccccc1OC(F)F	192201045	ZPJSZNSWCBCKAH-UHFFFAOYSA-N	268.223	2.655	0	50	CFAA	
CC[C@H]1[C@@H]2CCCCN3CC[C@H]([C@@H]4[C@H]1OC(=O)[C@@H]4C)[C@H]23	1077995428	ROIHYOJMCBKEER-NMPAGYRCSA-N	277.408	2.695	0	50	CFAA	biogenic
CC(=O)Nc1ccc(OCc2nnc(C)s2)c(F)c1F	663248638	PTQYZCJORXTRQO-UHFFFAOYSA-N	299.302	2.662	0	50	CFAA	
CCn1cnnc1CN(C)c1ncc(Cl)cc1Cl	1506408787	XCQCGFLIDOFNIC-UHFFFAOYSA-N	286.166	2.636	0	50	CFAA	
CO[C@@H](C)C(=O)Nc1c(C)cnn1Cc1cccc(C)c1	1529190254	GSMVNMWMJNKSCP-ZDUSSCGKSA-N	287.363	2.522	0	50	CFAA	
NC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1	3156733	LBGDIJCEPAMNMN-UHFFFAOYSA-N	273.267	2.569	0	50	CFAA	
CC1(C(=O)O)CCN(c2ncc(Cl)cc2F)CC1	647458054	PHBPIVAQCZHPDW-UHFFFAOYSA-N	272.707	2.565	0	50	CFAA	
COC(=O)c1ccc(/C=C2\SC(=S)N=C2O)cc1	17008123	JGFXKXPPIIPAFJ-TWGQIWQCSA-N	279.342	2.802	0	50	CFAA	in-vitro
C[C@@H](Oc1cccc2ccccc12)C(=O)NC1CC1	6010760	SAIBEHFXOBIESB-LLVKDONJSA-N	255.317	2.886	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@@H](N3CCCC[C@H]3C)C2=O)cc1	13404013	BJXUGKXVPDLLME-UKRRQHHQSA-N	286.375	2.501	0	50	CFAA	
O=P(O)(O)[C@@H](O)c1ccc(-c2ccccc2)cc1	13441048	FUFUIWVQOLNOEL-CYBMUJFWSA-N	264.217	2.522	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)NCCc1ccccc1	16578738	UBCWGVMZJBQLLX-UHFFFAOYSA-N	289.400	2.657	0	50	CFAA	
CCc1ccc(C(=O)NCCN2CCCCC2)s1	16605856	HRHQOGOSPPXPLZ-UHFFFAOYSA-N	266.410	2.526	0	50	CFAA	
CNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2	18119189	DTIGPJBXPGIKMS-UHFFFAOYSA-N	290.322	2.792	0	50	CFAA	biogenic
O=C(O)c1cc(Br)cc(Br)c1	142254	SFTFNJZWZHASAQ-UHFFFAOYSA-N	279.915	2.910	0	50	CFAA	in-vitro
Cc1cccnc1[C@@H](NC(=O)Nc1ccnn1C)C(C)C	125446338	ZIJWEZJLKJLKIV-ZDUSSCGKSA-N	287.367	2.642	0	50	CFAA	
Cc1ccc(NC(=O)C[C@H](C)c2c(C)n[nH]c2C)cn1	548464389	XQUXHNKVDLCUBQ-VIFPVBQESA-N	272.352	2.862	0	50	CFAA	
O=C(NC[C@@H](CO)CC1CCCCC1)c1cncc(F)c1	252484916	GKLMRTMUAWPCDP-ZDUSSCGKSA-N	294.370	2.529	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCC1CCCCC1	6727174	DHWIYWUGVWUKSL-STQMWFEESA-N	267.369	2.574	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCC[C@@H](C)C2)cc1C	6730658	ZSOHJHUUQOSOQJ-GFCCVEGCSA-N	260.381	2.974	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)c2cc3ccccc3s2)CCN1	235713028	UZVDWSHOPSHGFT-CMPLNLGQSA-N	274.389	2.772	0	50	CFAA	
CCn1cc([C@H](C)N[C@@H]2[C@@H]3CCO[C@H]3C23CCC3)cn1	248698954	FJYFVONCNYBCRZ-SPWCGHHHSA-N	275.396	2.511	0	50	CFAA	
CC1(C)[C@@H](c2ccccc2Cl)CCN1C(N)=O	887337158	VRJTUPUKGYWNCF-SNVBAGLBSA-N	252.745	2.987	0	50	CFAA	
CC(C)(C)SCC(=O)Nc1cc(F)ncc1F	1775997315	AETLGGIANAYJHW-UHFFFAOYSA-N	260.309	2.830	0	50	CFAA	
N[C@@H](C[C@@H]1C=Nc2ccccc21)C(=O)OCc1ccccc1	1775953955	UEWYASHQHHTIFA-ZBFHGGJFSA-N	294.354	2.947	0	50	CFAA	
C[C@@]1(NC(=O)c2ccc(F)cc2)CCCC[C@H]1C(=O)O	262731284	HGAODFNQDWEHJK-SWLSCSKDSA-N	279.311	2.589	0	50	CFAA	
CC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	111536	MMZPXYKMQBKGEX-UHFFFAOYSA-N	287.812	2.902	0	50	CFAA	
CC(=O)O/N=C(C)\C=C\c1ccc(OC(C)=O)cc1	238712	BSEJPBDHSVQULW-QPYLURDPSA-N	261.277	2.564	0	50	CFAA	
COc1ccc(-c2nc(-c3cccnc3)no2)cc1	42404	QGSSZLCOCAZPAW-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)C=C(C)C)nc1C	145645	SWHACNNAKXUIBY-UHFFFAOYSA-N	268.338	2.533	0	50	CFAA	
Cn1nccc1C(=O)Nc1ccc(Cl)cc1Cl	193318	ZDQGSUCMJZBZOC-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
COc1ccc(NC(=O)CCN2CCCCC2)c(OC)c1	256849	IMABICPOAJIHMP-UHFFFAOYSA-N	292.379	2.518	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)OCCN(C)C	395375	YEWRQAYEJQTJQK-UHFFFAOYSA-N	256.733	2.759	0	50	CFAA	
Cc1ccc(C)c(OCCCC(=O)NC[C@@H]2CCCO2)c1	1779919	XIZYEFUZAKWNFL-HNNXBMFYSA-N	291.391	2.758	0	50	CFAA	
C[C@H]1CCc2c(sc3ncnc(SCCO)c23)C1	1915553	PDZHUKVEXHSUOD-QMMMGPOBSA-N	280.418	2.901	0	50	CFAA	
CCOC(=O)CSCC(=O)Nc1cccc(Cl)c1	2506171	UAYJNFHDNMIHJY-UHFFFAOYSA-N	287.768	2.575	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCC[C@@H](c2nnc3n2CCC3)C1	245736778	KZHGCPWDRMNAKN-CAOSSQGBSA-N	298.434	2.616	0	50	CFAA	
Cc1cc(Cl)cc(C)c1OCCCCNCCO	2933057	BRZUMSIGKRIAJT-UHFFFAOYSA-N	271.788	2.698	0	50	CFAA	
CC(=O)c1ccc(NC(=O)CCN2CCCCC2)cc1	3130197	FCXCFPPWHHRQCD-UHFFFAOYSA-N	274.364	2.704	0	50	CFAA	
CCn1ncc(S(=O)(=O)Nc2cccc(C)c2C)c1C	6706522	JYXMTOMASGVROH-UHFFFAOYSA-N	293.392	2.629	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc(C)cn2)[C@H](C(=O)O)C1	6714949	FXHQIHBPOVUUHF-CHWSQXEVSA-N	288.347	2.776	0	50	CFAA	
CCc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)s1	6732046	QCYSGNVJJIURMP-ONGXEEELSA-N	253.367	2.608	0	50	CFAA	
Cn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1	2761868	OJRKSTJDEWYDAR-UHFFFAOYSA-N	285.225	2.571	0	50	CFAA	
CN(C)CCOC(=O)C12CC3C[C@H](CC[C@@H](C3)C1)C2	100328796	HMPNSQYMTGMMPC-ILGZHXLLSA-N	265.397	2.698	0	50	CFAA	
CC(C)(C)OC(=O)N[C@](C)(CO)Cc1ccccc1	118318632	WQPLCPRUYWQWHO-HNNXBMFYSA-N	265.353	2.505	0	50	CFAA	
Brc1ccccc1OC1CCNCC1	20399675	UIMMTLBEKPSEGH-UHFFFAOYSA-N	256.143	2.580	0	50	CFAA	in-vitro
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O	3887272	RSRQSHMLUDVDMC-SNVBAGLBSA-N	290.146	2.832	0	50	CFAA	
CN(C)c1ccccc1-c1nccnc1N1CCCC1	215683154	QZDBUPWYSJZYRW-UHFFFAOYSA-N	268.364	2.810	0	50	CFAA	
c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1	216263612	KFGHFMNAWHCIAL-UHFFFAOYSA-N	277.331	2.904	0	50	CFAA	
C[C@H]1CCCC[C@@H]1OCCN(C)[C@@H]1CCCC[C@H]1O	426206175	PARJXTOAINQEGO-JJXSEGSLSA-N	269.429	2.817	0	50	CFAA	
COc1cccc([C@H]2C[C@H](C)CN2Cc2nnc(C)o2)c1	328587303	XZAVMWHTUYPXKU-XHDPSFHLSA-N	287.363	2.970	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CNCCc1ccccc1	32131624	LUOYDVMGVUODNK-QGZVFWFLSA-N	285.387	2.567	0	50	CFAA	
COC(=O)[C@@H]1CCC2=C(C1)CN(C(=O)OC(C)(C)C)C2	39045087	BJSZXFACHLOTAC-SNVBAGLBSA-N	281.352	2.507	0	50	CFAA	
CNCCCCNc1nccc(-c2ccc(C)nc2C)n1	71714793	CJVLVQFGMFZTMR-UHFFFAOYSA-N	285.395	2.567	0	50	CFAA	
CC1(C(=N)O)CN(C(=O)Nc2ncc(C(C)(C)C)s2)C1	335389940	PHNYWKTVJZGLPU-UHFFFAOYSA-N	296.396	2.830	0	50	CFAA	
CC(C)c1ccoc1C(=O)N1CCO[C@@H](C2CC2)C1	335316109	DGDXEDLQTKSJOM-CYBMUJFWSA-N	263.337	2.654	0	50	CFAA	
CCc1ccc2ncn([C@H](CC)Cn3ccnc3)c(=O)c2c1	43144712	IEUGJDXIIOARMF-CQSZACIVSA-N	296.374	2.807	0	50	CFAA	
Cc1ccc(-c2noc([C@@H](C)n3ccnc3C(C)C)n2)nn1	82099352	WLUAKICTTRNILQ-LLVKDONJSA-N	298.350	2.764	0	50	CFAA	
O=C1NCCCc2[nH]c(-c3ccccc3C(F)(F)F)nc21	95372436	JSSUGGVPYHYPRQ-UHFFFAOYSA-N	295.264	2.772	0	50	CFAA	
CSc1ccc(CN2CCC(c3nc[nH]n3)CC2)cc1	97553145	MMFLLIOPJJSDAV-UHFFFAOYSA-N	288.420	2.906	0	50	CFAA	
CN1CCC[C@H]1CCNC(=O)Nc1ccc(F)c(F)c1	95508415	AUAJURVHPRPSGW-NSHDSACASA-N	283.322	2.571	0	50	CFAA	
Nc1cc(N)c(OC(F)(F)F)cc1Br	95217904	IQJMAGSDYJEEBS-UHFFFAOYSA-N	271.036	2.512	0	50	CFAA	
O=C(Nc1ccnc(N2CCc3ccccc3C2)c1)C1CC1	293809066	UCZIZGUNNFJNCU-UHFFFAOYSA-N	293.370	2.993	0	50	CFAA	
COC(=O)CCC(=O)N1CCCC[C@@H]1c1ccc(F)cc1	267734615	MKRUNYBGPPWHHF-CQSZACIVSA-N	293.338	2.833	0	50	CFAA	
c1ccc2c(-c3nc([C@@H]4CCCO4)n[nH]3)c[nH]c2c1	670472995	SMBOFBNMZUUHIS-LBPRGKRZSA-N	254.293	2.805	0	50	CFAA	
CNC(=O)CC[C@@H]1CCCN(CCC=C(C)C)C1	670447255	ZWMPQSVQBYHABJ-AWEZNQCLSA-N	252.402	2.581	0	50	CFAA	
CC[C@H](C)Cc1nc(CN)n(Cc2cccc(C)c2)n1	952869298	OPFIDXUSSVVNHZ-LBPRGKRZSA-N	272.396	2.682	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)c1	630163260	VLOAPIHJSMFBRN-IACUBPJLSA-N	299.351	2.971	0	50	CFAA	
CN(CCC(=O)O)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1	630137855	YGDAKVAPSJBWAS-ZIAGYGMSSA-N	275.348	2.503	0	50	CFAA	
COc1cccnc1C(=O)N[C@H]1CCc2c(OC)cccc21	631791838	DHLMUDWEHJXPJV-ZDUSSCGKSA-N	298.342	2.516	0	50	CFAA	
Cc1ccc(S(=O)(=O)[C@@H](C)c2cnccn2)c(C)c1	170082168	BUSSZIXTWMLMOE-LBPRGKRZSA-N	276.361	2.628	0	50	CFAA	
COc1cccc([C@H](Nc2cnn(C)c2)C2CC2)c1	170596257	WZKHQVBBVLQAFK-OAHLLOKOSA-N	257.337	2.992	0	50	CFAA	
CN(CCc1ccncc1)Cc1c[nH]nc1-c1cccnc1	170594886	KBKFRPKXJJZVJF-UHFFFAOYSA-N	293.374	2.541	0	50	CFAA	
C[C@@H](O)c1cccc(OCCO[C@H]2CCCCO2)c1	170620307	RUJWSMZEQKODCY-DOMZBBRYSA-N	266.337	2.662	0	50	CFAA	
C[C@H](Nc1ncnc2[nH]ncc12)c1ccc(F)cc1	170639130	WGPZCKXTXJMOKB-QMMMGPOBSA-N	257.272	2.665	0	50	CFAA	
C/C(=C\c1ccccc1)CN1C[C@@H]2CN(C)C[C@@H]2C1	194543901	SUCIALSNWSKQJD-ULFOHVRDSA-N	256.393	2.583	0	50	CFAA	
COc1ccc(C)cc1C(=O)Cn1cc(C)nc1C	677646490	TZNCFRIXSDZJES-UHFFFAOYSA-N	258.321	2.700	0	50	CFAA	
CCc1cccnc1C(=O)Nc1cc(C2CC2)n(C)n1	685893794	GLRYPYJBPYJHPY-UHFFFAOYSA-N	270.336	2.507	0	50	CFAA	
CC(C)(C)c1nc(CN2CCc3ccnc(O)c3C2)co1	1615002614	KVEZNEJWJSBIAB-UHFFFAOYSA-N	287.363	2.631	0	50	CFAA	
CCCC[C@@H]1CN(c2cnccn2)C[C@H](C(C)C)O1	1529134058	YYFZRAADDYQXPQ-ZIAGYGMSSA-N	263.385	2.897	0	50	CFAA	
COc1cc(CS(=O)(=O)c2ccc(C)c(C)c2)ccn1	492195752	XCAKILRUXKRCPT-UHFFFAOYSA-N	291.372	2.681	0	50	CFAA	
CC(C)N1CCC(NC(=O)CCC2CCCC2)CC1	12382495	VZUAKDXHNVDRLB-UHFFFAOYSA-N	266.429	2.946	0	50	CFAA	
O=C(O)c1csc(-c2nc3ccc(O)cc3s2)n1	13515254	CYCGRDQQIOGCKX-UHFFFAOYSA-N	278.314	2.824	0	50	CFAA	
CN(C)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	13626618	BMNKOZHKCNTRRW-UHFFFAOYSA-N	286.306	2.780	0	50	CFAA	
COc1ccc([C@H]2CC(=O)c3c(C)n[nH]c3C2)cc1OC	18240817	SDUVFUGUOYQUMK-LLVKDONJSA-N	286.331	2.648	0	50	CFAA	
CN(C)c1cc(Br)nc(Br)c1	165865246	DPFRJHTWUCTTEI-UHFFFAOYSA-N	279.963	2.673	0	50	CFAA	
Cc1ccc(F)cc1C=Cc1nc2cnccc2c(=O)[nH]1	1857532101	BXXWVDOYDXTTGD-UHFFFAOYSA-N	281.290	2.936	0	50	CFAA	
CN1CC[C@@H](n2ccnc2-c2cccc3cnccc23)C1=O	1857672472	CTUBWJUQKRECKD-OAHLLOKOSA-N	292.342	2.502	0	50	CFAA	
Cc1nc(Cn2ccnc2-c2cccc3cnccc23)n[nH]1	1857695023	QCCOEFMIHVRCDQ-UHFFFAOYSA-N	290.330	2.573	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)O	2554975	MSZQAQJBXGTSHP-NSHDSACASA-N	271.357	2.935	0	50	CFAA	in-vitro
Cc1cc(O)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	8908331	HWXGLGQUBUTUGE-NEPJUHHUSA-N	277.320	2.530	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](c2ccccc2)C1	142040563	DISTZHMQLVYZLN-KGLIPLIRSA-N	277.364	2.772	0	50	CFAA	in-vitro
CC(C)(CC(=O)NCC[C@@H]1CCCNC1)c1ccccc1	152773490	GPKWHVRISZRKNH-HNNXBMFYSA-N	288.435	2.860	0	50	CFAA	
N[C@@H]1CCCN(C(=O)c2cc3cccc(Cl)c3o2)C1	157790470	VEBHBCLKROWXDX-SNVBAGLBSA-N	278.739	2.650	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3nc[nH]c3c2)c1	1242263575	IOTHICQEUQDROT-UHFFFAOYSA-N	252.273	2.857	0	50	CFAA	
CC[C@@H](CCO)N(C=O)Cc1csc(C(F)(F)F)c1	1875326035	YJHAAFUSZAYGRF-JTQLQIEISA-N	295.326	2.886	0	50	CFAA	
C[C@@H](Cc1cnccn1)NCc1cc(O)cc(Cl)c1	892689557	LHBJVHFFNJVKRD-JTQLQIEISA-N	277.755	2.556	0	50	CFAA	
CCc1n[nH]cc1NC(=O)c1csc(C(C)(C)C)n1	1775998871	LLHKQFJDVXGGLW-UHFFFAOYSA-N	278.381	2.978	0	50	CFAA	
CCNc1nc(C(=O)N2CCc3ccsc3C2)cs1	270931599	QGMITQZCEHFUFR-UHFFFAOYSA-N	293.417	2.835	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)c1nc(Cl)sc1Cl	408522819	MCQGAAMQQHDBKV-LURJTMIESA-N	295.191	2.606	0	50	CFAA	
CN(C(=O)Cn1cnc2ccccc21)c1ccccc1	4413291	DIGLFVWQLGEEFQ-UHFFFAOYSA-N	265.316	2.699	0	50	CFAA	
COc1cc(C)ccc1OCc1nnc2n1CCCCC2	278720644	OTVMKDNOKLMNJF-UHFFFAOYSA-N	287.363	2.901	0	50	CFAA	
Oc1cc(CSC[C@H](O)c2ccccc2)ccn1	2325867391	UQKYBNGOJZZCDD-ZDUSSCGKSA-N	261.346	2.754	0	50	CFAA	
CC1(C)CC(CNC(=O)c2cccn3nccc23)C1	879662967	QXBHCAQQVPDOCT-UHFFFAOYSA-N	257.337	2.500	0	50	CFAA	
Cc1nc2cc(S(=O)(=O)C(F)(F)F)ccc2s1	35415	DDJCOXNORFPTGE-UHFFFAOYSA-N	281.280	2.898	0	50	CFAA	
O=C1CS[C@@H](c2ccccc2)N1c1cccnc1	99444	XAAUFTBSBLWSOW-AWEZNQCLSA-N	256.330	2.860	0	50	CFAA	
CC(=O)c1cc(C)ccc1OC(=O)c1cccnc1	148588	HYJYJSHNAOCJJE-UHFFFAOYSA-N	255.273	2.812	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccccn2)cc1Cl	317537	OBYLNJVEKYTAIL-UHFFFAOYSA-N	260.724	2.973	0	50	CFAA	
Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2)n1	363090	UTLZNRXUCSZPJI-LBPRGKRZSA-N	256.305	2.796	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	438679	OPLGDXIYOJUPRU-RYUDHWBXSA-N	259.305	2.601	0	50	CFAA	
O=C1CCC(=O)N1CC[C@@H](c1ccccc1)c1ccco1	460446	UFLORANFTMPHAP-AWEZNQCLSA-N	283.327	2.951	0	50	CFAA	biogenic
O=Cc1cn(-c2ccccc2F)nc1-c1cccnc1	732225	UCZYUTTUSCFEBI-UHFFFAOYSA-N	267.263	2.886	0	50	CFAA	
CCOC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	6439018	LSXVERRKHSIYDL-UHFFFAOYSA-N	297.354	2.779	0	50	CFAA	
CCCc1nnc2sc(Cc3ccccc3)nn12	6746860	YZMDLCHCHAQGIQ-UHFFFAOYSA-N	258.350	2.729	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@@H]2CCCC[C@H]21	6882700	POJYGQHOQQDGQZ-HBNTYKKESA-N	269.341	2.639	0	50	CFAA	
Clc1c(I)ccc2nc[nH]c12	306978672	OLAKLMSSIDHSMN-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
Cc1cccc(CNS(=O)(=O)Cc2ccccc2F)c1	10448402	DMZGLWBPEQBOKG-UHFFFAOYSA-N	293.363	2.754	0	50	CFAA	
Cc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1	8995495	MPPXXMOQEAVTPS-UHFFFAOYSA-N	291.376	2.789	0	50	CFAA	
O=C(Cn1nc(-c2ccccc2)ccc1=O)c1ccccc1	9591980	LXIROKSBEMGOLV-UHFFFAOYSA-N	290.322	2.793	0	50	CFAA	
CCCC(=O)Nc1ccc(OCCOCC)cc1	9878393	ABKUQBCRENTFLJ-UHFFFAOYSA-N	251.326	2.841	0	50	CFAA	
Cc1ccc(C)c(OCCN(C)C(=O)c2cnccn2)c1C	55252388	ARQQJTDDZKACBT-UHFFFAOYSA-N	299.374	2.553	0	50	CFAA	
CCc1cc(C(=O)Nc2cccnc2Cl)no1	20191996	LBORBNAPQZWUKQ-UHFFFAOYSA-N	251.673	2.538	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@@](F)(OC)C(F)(F)F	22018458	PJTNZIQGBGUHDT-LLVKDONJSA-N	295.232	2.898	0	50	CFAA	
Cc1cccc(C)c1OCc1nc(-c2cocn2)no1	350877269	KSVWDMOIEFVIBM-UHFFFAOYSA-N	271.276	2.920	0	50	CFAA	
Cc1ncsc1CCCN(C)Cc1c(C)n[nH]c1C	20999138	SSOFWWCTTFTILJ-UHFFFAOYSA-N	278.425	2.856	0	50	CFAA	
c1cc2c(cc1-c1noc3c1CN(CC1CC1)CC3)OCO2	67920637	SPBPCHQJTFPHCP-UHFFFAOYSA-N	298.342	2.838	0	50	CFAA	
CC(C)(C)CC(=O)O[C@@H]1[C@H]2CCO[C@H]2C12CCC2	252476906	DPCVCUMWNJCDAL-CYZMBNFOSA-N	252.354	2.923	0	50	CFAA	
CC(C)(C)OC[C@@H](O)CN1CC2C[C@H]3CC1C[C@@H](C2)C3	252477594	RBEWWLMOEZDQGL-WUPYBSFASA-N	281.440	2.673	0	50	CFAA	
CCc1cnc(C)nc1N[C@H](C)c1c(C)n[nH]c1C	67447195	RPDSJUUHHFNSCK-MRVPVSSYSA-N	259.357	2.860	0	50	CFAA	
O=C(c1ccc2cccnc2c1O)N1C[C@H]2CC=CC[C@H]2C1	71422289	CQYCXFBDOVJYRL-OKILXGFUSA-N	294.354	2.979	0	50	CFAA	
CCCn1ncc(CN(C)C[C@H](O)c2ccccc2)c1C	215703703	PLLHARMIDSTDHI-KRWDZBQOSA-N	287.407	2.767	0	50	CFAA	
CCCc1nnc2sc([C@@H]3CCCN(C(C)C)C3)nn12	71681677	KFHXHBJHRPBFOK-LLVKDONJSA-N	293.440	2.726	0	50	CFAA	
C[C@@H]1CN(Cc2cccc(Cl)c2Cl)C[C@H]1C(N)=O	284476186	AOIIZVZUWHMUAL-PSASIEDQSA-N	287.190	2.547	0	50	CFAA	
COc1ccc2cc(CN3CCNC(=O)C[C@H]3C)ccc2c1	368137367	ZPLFGAZLRLXLFK-CYBMUJFWSA-N	298.386	2.559	0	50	CFAA	
COc1ccccc1-c1ncc(CNc2ncncn2)s1	219763990	IAHVQSYBGZGSAO-UHFFFAOYSA-N	299.359	2.616	0	50	CFAA	
CC(C)Nc1nc(C2CCCC2)nc2c1cnn2C	72138700	NSJLQNAVYBOZOE-UHFFFAOYSA-N	259.357	2.841	0	50	CFAA	
CC(C)OC(=O)c1cc(NC(=O)N(C)C)ccc1Cl	121446675	FXIDYFHLQUUJTO-UHFFFAOYSA-N	284.743	2.999	0	50	CFAA	
c1cn(-c2ccc(CN3CC[C@H]([C@H]4CCOC4)C3)cc2)cn1	372154372	FTOKKMIODNPQHW-IRXDYDNUSA-N	297.402	2.731	0	50	CFAA	
CC(=O)c1c(C)cccc1NC(=O)[C@H]1OCC[C@H]1C	157975139	WPUYQVOSHAVJDJ-YGRLFVJLSA-N	261.321	2.561	0	50	CFAA	
COC(=O)[C@@H](C)N[C@H](C)c1nc2ccccc2n1C(C)C	132486441	RDJWTKGIAIYXST-VXGBXAGGSA-N	289.379	2.829	0	50	CFAA	
Cc1cc(Cn2cc(C[C@@H](C)c3ccc(C)o3)nn2)n[nH]1	82146413	UNOBZJFNPHWZKH-SNVBAGLBSA-N	285.351	2.606	0	50	CFAA	
CC(C)(C)[C@H](NC(=O)c1cccc(=O)[nH]1)c1ccccc1	229978991	XTPWFFGVORMVIS-OAHLLOKOSA-N	284.359	2.892	0	50	CFAA	
CCc1nccn1CCN(C)Cc1nc2cccc(C)c2[nH]1	244874717	XGBZOPOUPGUHET-UHFFFAOYSA-N	297.406	2.762	0	50	CFAA	
CCN(Cc1nc2ccc(C)cc2[nH]1)[C@@H]1CCCC[C@H]1O	244716200	LKMDFDRLGQTGPD-HZPDHXFCSA-N	287.407	2.997	0	50	CFAA	
Cc1noc(C)c1[C@H](C)C(=O)Nc1nnc(C2CC2)s1	624061453	SEPGYENPECNLAA-LURJTMIESA-N	292.364	2.763	0	50	CFAA	
Cc1cc(-c2nc(CC(C)C)nn2C(C)(C)C)nn1C	670445474	MNCKHLYJIZGHMH-UHFFFAOYSA-N	275.400	2.941	0	50	CFAA	
Cc1ncc(CN2CCOc3ccc(Cl)cc3C2)n1C	670436163	LVMWKPQBBQLHSP-UHFFFAOYSA-N	291.782	2.777	0	50	CFAA	
Cc1conc1CNC(=O)C[C@@H]1CCCC[C@H]1C	1334856741	IEJNGGVGYDTNES-PWSUYJOCSA-N	250.342	2.816	0	50	CFAA	
CCc1csc([C@H]2CCCN([C@H](CC)C(=O)O)C2)n1	241316806	LVASGRDJLHDXHF-CMPLNLGQSA-N	282.409	2.748	0	50	CFAA	
CCOc1ccc(CN[C@@H](C)c2nc(C(C)C)no2)cn1	952872750	BSLICGKJUBSHNZ-NSHDSACASA-N	290.367	2.838	0	50	CFAA	
Cc1ccccc1-n1cc(CNCc2csc(N)n2)cn1	952868613	DLOALFMXRDTIFQ-UHFFFAOYSA-N	299.403	2.509	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1NCc1cc2ccccc2o1	275605009	QRDZDIACHFUFFC-HOCLYGCPSA-N	297.358	2.786	0	50	CFAA	
CC(C)c1cccc2c1CCN(C(=O)[C@H](C)n1cncn1)C2	189978491	SRJWLPPUGWKPHY-ZDUSSCGKSA-N	298.390	2.547	0	50	CFAA	
CCn1c(NC(=O)[C@H]2CCCO[C@H]2C)nc2ccccc21	191718981	LOPVVYOANZWSSI-RYUDHWBXSA-N	287.363	2.810	0	50	CFAA	
CCC[C@@H](C(=O)N1CC2(CCOCC2)C1)c1ccccn1	646009235	VZMWWGSLFXDGOR-CQSZACIVSA-N	288.391	2.604	0	50	CFAA	
C[C@@H]1CCN(Cc2ccccc2)C[C@H]1NC(=O)c1cc[nH]c1	585128905	QPDODYLQAQGEIO-RHSMWYFYSA-N	297.402	2.655	0	50	CFAA	
CN(C)C1(C)CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1	585128426	AYTGEFCGZKYCQH-SOUVJXGZSA-N	278.440	2.755	0	50	CFAA	
CSc1ccc(CN(C)Cc2cnccn2)cc1	97495480	ZMVZUKYUDSCHTD-UHFFFAOYSA-N	259.378	2.831	0	50	CFAA	
CC1(CS(=O)(=O)N[C@H]2CCc3cc(F)ccc32)CC1	1615604941	HESDAPIEKLMXQA-ZDUSSCGKSA-N	283.368	2.533	0	50	CFAA	
CCc1noc(NC(=O)c2cccc(F)c2OC)c1C	1529098363	BPNQURHOHKMANI-UHFFFAOYSA-N	278.283	2.945	0	50	CFAA	
COCc1nnc(N2CCC[C@@H](c3ccccc3)CC2)o1	1772712939	WBHQIZSOTBGUJD-CQSZACIVSA-N	287.363	2.990	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@]3(CCc4c[nH]nc43)C2)c(C)o1	1775976634	BVGWOEHEFZSVSD-KRWDZBQOSA-N	299.374	2.740	0	50	CFAA	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccccc1	5292235	XHJFFBSFTBDTNN-AWEZNQCLSA-N	286.331	2.673	0	50	CFAA	
CSc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1	13675558	HWPSKUGXCKRYPN-LLVKDONJSA-N	285.434	2.829	0	50	CFAA	
CCN1CC[C@@H](N(CC)Cc2ccccc2)CCC1=O	14988437	ACJWSPTXFJWKSZ-INIZCTEOSA-N	274.408	2.910	0	50	CFAA	
CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Cl	14988537	LEZCXIVGIHYLBB-UHFFFAOYSA-N	293.706	2.852	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1	19229214	JQRADOXEWUQNBB-UHFFFAOYSA-N	298.361	2.784	0	50	CFAA	
Fc1cccc(CN2CCN(Cc3ccco3)CC2)c1	19360140	QTDVKXGJPIBQLC-UHFFFAOYSA-N	274.339	2.737	0	50	CFAA	
CN1CCCN(Cc2cccc(Br)c2)CC1	19537164	XUIRKBKKWOVRIJ-UHFFFAOYSA-N	283.213	2.587	0	50	CFAA	
COc1ccccc1CN1CCN(Cc2ccco2)CC1	19781764	DQCJTHBAWBGVGW-UHFFFAOYSA-N	286.375	2.606	0	50	CFAA	
CN(C[C@]1(c2ccccc2)CC1(C)C)c1n[nH]c(=N)s1	1857680912	XWFSMHJCJXYAAR-HNNXBMFYSA-N	288.420	2.755	0	50	CFAA	
Cc1nc([C@H]2CC[C@@H]3CCC[C@@H]32)n(-c2ccnn2C)n1	1857681974	KWLFBBBQSXTZAC-AVGNSLFASA-N	271.368	2.603	0	50	CFAA	
CCCc1cc(Nc2ccc([C@H](C)N)cc2)n2ncnc2n1	420193661	DFKNCQJOWMFZJI-NSHDSACASA-N	296.378	2.840	0	50	CFAA	
COC(=O)CCCCNC(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21	230149951	COESUFCGRQJJJZ-HZSPNIEDSA-N	296.411	2.692	0	50	CFAA	
CCc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239259343	ZBGIPRHVCXCOFL-DDHJSBNISA-N	285.343	2.710	0	50	CFAA	
Cc1noc([C@H](C)SCC(=O)N[C@H]2CCCC[C@H]2C)n1	248006133	DLQQSBKGRBGGTE-SCVCMEIPSA-N	297.424	2.867	0	50	CFAA	
Fc1cccc(-c2cnn(C[C@H]3CCOC3)c2)c1F	906192246	DFPYWDZGQGEJKW-SNVBAGLBSA-N	264.275	2.865	0	50	CFAA	
C[C@@H]1COC[C@H]1NC[C@H](O)c1cc(Cl)cc(Cl)c1	925092806	JLRCMRHCVGKFJV-WQHBLYJGSA-N	290.190	2.651	0	50	CFAA	
Cc1ccc(-c2cc(CNC(C)(C)CC(=O)O)on2)cc1	832905796	HKIURFNRIYCNBN-UHFFFAOYSA-N	288.347	2.993	0	50	CFAA	
O=C(CCN1CCC[C@H]1c1ccon1)Nc1ccccc1	1875276474	NKSHXQIWPNMMKS-HNNXBMFYSA-N	285.347	2.840	0	50	CFAA	
C[C@H]1CCCCN1c1cc(C(=O)N2CCCC2)ccn1	1875254675	TXAVCPDJYQTVHV-ZDUSSCGKSA-N	273.380	2.696	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3ncco3)cc2)c1C	1875356688	QHEXBGGUFYNDPU-UHFFFAOYSA-N	282.303	2.729	0	50	CFAA	
CC[C@H](Cc1nc(-c2nc(=N)cc[nH]2)no1)C(C)(C)C	896312320	OEODCNNCMNENQL-SECBINFHSA-N	275.356	2.554	0	50	CFAA	
Cc1ccc(CNCCC(=O)O)c(OCC(C)C)c1	1776004419	RPVBWDUAEOTIEW-UHFFFAOYSA-N	265.353	2.594	0	50	CFAA	
CSCC[C@H](C)N(C)Cc1cccc2nccn12	180349737	LLJFZIFEPURSOY-LBPRGKRZSA-N	263.410	2.908	0	50	CFAA	
COc1cccc(N2CCN(Cc3ccoc3)CC2)c1	71930825	WUTTTYZISMLCFB-UHFFFAOYSA-N	272.348	2.610	0	50	CFAA	
Cc1cc(N)nc(N2CCC[C@H]2c2cccs2)n1	891513292	HPLBMOYFGQPUAO-JTQLQIEISA-N	260.366	2.770	0	50	CFAA	
Cc1csc(NC(=O)c2c[nH]c3ccccc3c2=O)n1	12421840	DYGYEPHHCXAHTM-UHFFFAOYSA-N	285.328	2.545	0	50	CFAA	
C[C@H]1CCn2nccc2N1C(=O)c1cc2cccnc2s1	2325805683	FXAXKKIWQRRRGD-JTQLQIEISA-N	298.371	2.932	0	50	CFAA	
Cc1ncc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)s1	2325863788	WTNSIJSLYZCRKH-JFGNBEQYSA-N	278.425	2.572	0	50	CFAA	
O=C1C=C(NCc2ccccc2)C2(CCCCC2)O1	50614	JIMPDJFCYFNBSU-UHFFFAOYSA-N	257.333	2.920	0	50	CFAA	
O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1	127332	ILLHJXGCNCFSMF-UHFFFAOYSA-N	295.791	2.861	0	50	CFAA	
CCOc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1	130540	PZDNANTXTGMFOU-INIZCTEOSA-N	299.326	2.864	0	50	CFAA	
CC1CCN(C(=O)Cn2cc(C=O)c3ccccc32)CC1	336393	QEWGIAOPLZIQRC-UHFFFAOYSA-N	284.359	2.712	0	50	CFAA	
CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(C)s1	365832	BGVULWURTRTEKK-LBPRGKRZSA-N	294.376	2.590	0	50	CFAA	
COc1cc(NC(=O)C(C)C)cc(OC)c1Cl	400432	SWGMEHLAMHYQMJ-UHFFFAOYSA-N	257.717	2.952	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(COCC(F)(F)F)o1	467711	ISQGYDHSAWFBJA-UHFFFAOYSA-N	279.258	2.887	0	50	CFAA	
CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)o1	468161	BCPKBXQMWZYHOR-UHFFFAOYSA-N	297.248	2.835	0	50	CFAA	
C1=CC[C@H]([C@@H]2OC[C@H](CN3CCCCC3)O2)CC1	4124617	NENUGJWNMCYKJE-SOUVJXGZSA-N	251.370	2.570	0	50	CFAA	
Nc1ncnc(N(c2ccccc2)c2ccccc2)n1	4737050	AGPTVYRMMJDLMW-UHFFFAOYSA-N	263.304	2.924	0	50	CFAA	
Cc1cccc(-n2nnc(C(=O)Nc3nccs3)c2C)c1	4938520	DIGHRZGBSKTTLC-UHFFFAOYSA-N	299.359	2.593	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2cc(Cl)sc2Cl)C1	133490540	WRYMCNZDLAAAOU-SSDOTTSWSA-N	293.219	2.879	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1C[C@@]2(O)C1=CC[C@@H]2CCC[C@H]12	104300319	OSSARTAKWHPEJQ-YOPIWALVSA-N	276.376	2.659	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1ncccn1	248107339	PNGALHZFPVAHPY-GRYCIOLGSA-N	279.409	2.510	0	50	CFAA	
CC(C)=CCN1CCN(CC2CCCCC2)C[C@@H]1CCO	20537268	QPCWDXVXZUJVOD-SFHVURJKSA-N	294.483	2.902	0	50	CFAA	
[O-][n+]1ccc(N/N=C/c2ccccc2)c2ccccc21	22340576	FZXGPEAACOAIBX-SFQUDFHCSA-N	263.300	2.919	0	50	CFAA	
CC(C)CC(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1	22130757	HQNZFIITPQFMJY-UHFFFAOYSA-N	299.418	2.858	0	50	CFAA	
O=C1CCCN1C[C@H]1CCCN(Cc2ccccc2)C1	65393731	DUHZSUYMXZBYSH-INIZCTEOSA-N	272.392	2.521	0	50	CFAA	
O=C(O)Cc1ccccc1-n1ncc2ccccc21	67955379	OGCMNXXAXGTBFE-UHFFFAOYSA-N	252.273	2.653	0	50	CFAA	
O=C(O)[C@H]1CCCN(c2nc3cc(Cl)ccc3o2)C1	34924861	FTONUPPJTJISTE-QMMMGPOBSA-N	280.711	2.782	0	50	CFAA	
CS[C@@H](C)CCN(C)CCn1nc(C)cc1C	215959321	LVJYVQGHHHTPTQ-ZDUSSCGKSA-N	255.431	2.573	0	50	CFAA	
CCCOC[C@H]1CCN(c2ccc3cc[nH]c3n2)C1	72150462	AVWMEOKHWWQPDV-LBPRGKRZSA-N	259.353	2.816	0	50	CFAA	
COc1ccc2ncc(F)c(Br)c2n1	38540669	KBDDFKYRMCBPOT-UHFFFAOYSA-N	257.062	2.540	0	50	CFAA	
CO[C@@H](C(=O)N[C@@H]1CC12CCCCC2)c1ccc(O)cc1	332918054	ZXMWIFFMAOKPSK-HUUCEWRRSA-N	289.375	2.919	0	50	CFAA	
O=C1CCN(Cc2ccccc2)C[C@H]1C(F)(F)F	72267113	YYABSTYPKWUVEJ-LLVKDONJSA-N	257.255	2.640	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CCC[C@H]([C@H](C)N)C1	156433238	PUGJRUAHKRQRAK-WFASDCNBSA-N	297.402	2.743	0	50	CFAA	
CSCCC(=O)NCc1ccc2ccccc2n1	215891181	WCJFXVXDZTYOBS-UHFFFAOYSA-N	260.362	2.604	0	50	CFAA	
CCCCSc1ncc(CN2CCC[C@H](OC)C2)cn1	215999735	UFZSKIRCWLOUHR-AWEZNQCLSA-N	295.452	2.980	0	50	CFAA	
COc1ccc(Cc2noc(C(C)(C)F)n2)cc1OC	132513157	YHEYJVVMYJKNIT-UHFFFAOYSA-N	280.299	2.882	0	50	CFAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)C1CCC1	78544789	KFZHRAXJSNVGPC-ZDUSSCGKSA-N	275.348	2.983	0	50	CFAA	
CC(C)n1cc(C(=O)Nc2cc(-c3ccco3)nn2C)cn1	240707846	HQUUIOJAEXOUTN-UHFFFAOYSA-N	299.334	2.710	0	50	CFAA	
Cc1cc(F)ccc1CCNC(=O)NC1CCSCC1	176450350	YQYNAUFTBRVVMT-UHFFFAOYSA-N	296.411	2.871	0	50	CFAA	
Nc1c(Cl)cc(F)c(Br)c1C(=O)O	86929261	WRCZGYIVEVFSBI-UHFFFAOYSA-N	268.469	2.522	0	50	CFAA	
Cc1cnc(NC[C@@H]2COc3ccccc3C2)nc1N(C)C	91965554	BQDVZEFOAVTIMD-CYBMUJFWSA-N	298.390	2.514	0	50	CFAA	
COc1ccc(/C=C/CN2CCC[C@H](c3nc[nH]n3)C2)cc1	97635127	UOLCTJNRDZJJEP-OMDKTOEGSA-N	298.390	2.706	0	50	CFAA	
O=C(NCCCc1ccco1)c1ccccc1-n1cccn1	97272541	HLKHIFSVWYZHAX-UHFFFAOYSA-N	295.342	2.828	0	50	CFAA	
CCCCOc1cccc(-c2nc3c([nH]2)CCNC3)c1	95355545	GNFDKTIZFQDBIF-UHFFFAOYSA-N	271.364	2.901	0	50	CFAA	
C[C@H]1COC[C@@H](C)N1C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	247958737	NGHUUDGBLRUSLI-BVIHXZOGSA-N	277.339	2.565	0	50	CFAA	
Cc1ncn(C)c1C(=O)NC1(c2ccccc2Cl)CC1	534575949	BMYIPHXDYUMTEG-UHFFFAOYSA-N	289.766	2.801	0	50	CFAA	
O=C(O)[C@H](O)c1c(Cl)ccc(Cl)c1OC(F)F	263623355	GTIXFIWCVXMHIM-ZCFIWIBFSA-N	287.045	2.713	0	50	CFAA	
c1ccc2c(c1)CC(NCc1n[nH]c3c1CCCCC3)C2	820414981	QKVDPHNUKASSIA-UHFFFAOYSA-N	281.403	2.936	0	50	CFAA	
CCN(CC)CC1(n2cnc3cc(C)ccc3c2=O)CC1	584892394	HUHBPJVQILQGIZ-UHFFFAOYSA-N	285.391	2.536	0	50	CFAA	
C[C@@H](C(=O)NCCCCN1CCCCCC1)n1cccc1	670437099	GKXIVDBYIHCEQT-INIZCTEOSA-N	291.439	2.822	0	50	CFAA	
Cc1cc(C)c(Cn2cnc3c(F)cccc3c2=O)cn1	584889332	BTQLHQZYJMTBIL-UHFFFAOYSA-N	283.306	2.596	0	50	CFAA	
Cc1[nH]nc(CNc2ncnc3c2cnn3C(C)(C)C)c1C	1336713876	FHKUBABMDQBXES-UHFFFAOYSA-N	299.382	2.533	0	50	CFAA	
CCC[C@]1(CO)CCN(Cc2cccc(C)c2C)C[C@H]1O	1529168423	CTUHVTCMNBDMQV-QZTJIDSGSA-N	291.435	2.649	0	50	CFAA	
CC(C)[C@@H]1N(c2nccn3cnnc23)CC12CCCC2	408519621	HQDNZQNIMKVZCT-LBPRGKRZSA-N	271.368	2.529	0	50	CFAA	
Cc1cccc(-c2cccc(C(=O)N3CC[C@@H](O)C3)c2)c1	885939244	ZCRUKXPMABGUQL-QGZVFWFLSA-N	281.355	2.869	0	50	CFAA	
OCCc1csc(-c2cncc(C(F)(F)F)c2)n1	629734739	XXXMRPQNGJMCSO-UHFFFAOYSA-N	274.267	2.759	0	50	CFAA	
CN(C)C/C=C/C(=O)N[C@H]1c2ccccc2CCC1(C)C	269843506	NCLMCQZXHALQRO-JEJOPICUSA-N	286.419	2.934	0	50	CFAA	
COCCNc1ccccc1NC(=O)c1scnc1C	191230756	ZLWNNTREOSBVFC-UHFFFAOYSA-N	291.376	2.762	0	50	CFAA	
CCC[C@@]1(COC)CCCN1C(=O)NCc1ccncc1	194575524	LPGKRVHDJRCBRE-INIZCTEOSA-N	291.395	2.572	0	50	CFAA	
CC[C@@H](NC(=O)c1coc2cccc(O)c12)[C@@H](O)C(C)C	585132439	WVOJGMYQHRXWFZ-ABAIWWIYSA-N	291.347	2.664	0	50	CFAA	
Cc1cc([N+](=O)[O-])cc(Cl)c1NC(=O)CCl	216261330	KSRTXMZNTKBHKM-UHFFFAOYSA-N	263.080	2.734	0	50	CFAA	
NC(=O)[C@H]1CN(Cc2ccccc2F)C[C@@H]1c1ccccc1	1615050289	ZXLHYKRVOPWZRC-CVEARBPZSA-N	298.361	2.527	0	50	CFAA	
C[C@H](NC[C@@H]1CC(=O)N(C)C1)C1C2CC3CC(C2)CC1C3	1616039141	WXHNFALHBWLCIH-YKSLICIJSA-N	290.451	2.515	0	50	CFAA	
COc1c(F)cc(CN(C)Cc2cc(C)[nH]n2)cc1F	216219436	OAAPKQKUSGXYBX-UHFFFAOYSA-N	281.306	2.637	0	50	CFAA	
Cc1noc([C@@H](C)N(C)C(=O)Cc2ccc(C)s2)n1	571580365	WWVSMQFPUCLSRL-SECBINFHSA-N	279.365	2.510	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccccc2)cc1C	13972023	WHEDEUOBUXGALT-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	
COc1cc(CNC[C@@H]2CCCO2)cc(Cl)c1OC	5019250	APSUPCFZEGBKOH-NSHDSACASA-N	285.771	2.626	0	50	CFAA	
O[C@@H](CNC1CCCC1)COc1ccc(Cl)cc1	5050813	XRBSUFANRDQJGJ-ZDUSSCGKSA-N	269.772	2.612	0	50	CFAA	
CN(C)C(=O)c1csc2nc(-c3cccc(F)c3)cn12	12317895	QLQIZHSSSDJUDE-UHFFFAOYSA-N	289.335	2.904	0	50	CFAA	
CC(C)(CO)CN1CCC[C@H](Nc2cccc(F)c2)C1	12432527	KXBPOCNAXRGOLG-HNNXBMFYSA-N	280.387	2.721	0	50	CFAA	
CCc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)csc1C	16580116	BXZJWTNFICCYFJ-AOOOYVTPSA-N	267.394	2.868	0	50	CFAA	
CO[C@H]1C[C@@H](CNCc2ccc(C(=O)O)c(Cl)c2)C1	864054153	SENYKCZTNLXLMS-PHIMTYICSA-N	283.755	2.553	0	50	CFAA	
CN(C)Cc1ccc(-c2noc([C@@H]3CCCN3C)n2)cc1	952883937	ZSURAPWMWKIASG-AWEZNQCLSA-N	286.379	2.565	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C(=O)O)CC2)cs1	1875287713	WRTGALXQVRMISF-ZYHUDNBSSA-N	281.377	2.820	0	50	CFAA	
Cc1ncccc1C(=O)N1CC[C@H](OCc2ccccc2)C1	1875276788	CDYMWLWVUCOFFL-INIZCTEOSA-N	296.370	2.821	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)nc1	1875381229	OCINYYQWCHSRBH-VBKZILBWSA-N	297.358	2.742	0	50	CFAA	
COc1ccc(-n2nc(C)nc2[C@H]2CC[C@H](OC)C2)cc1	1875331202	UZLHHASTSMTLCC-WFASDCNBSA-N	287.363	2.867	0	50	CFAA	
CCC(=CC(=O)N1C[C@H](N)CC[C@H]1C(F)(F)F)CC	886034063	GREKMFPQNYJTBK-MNOVXSKESA-N	278.318	2.613	0	50	CFAA	
CCOC1(C)CCN(Cc2ccccc2C(=O)O)CC1	309811842	WSDHXIYPKAJJPH-UHFFFAOYSA-N	277.364	2.776	0	50	CFAA	
CC(=O)c1ccnc(N(C)[C@@H](C)c2ccccn2)c1	408523141	PEZLXCFBYDHPAA-NSHDSACASA-N	255.321	2.877	0	50	CFAA	
Cc1cc(C(=O)NCC[C@H]2CCCOC2)cc(C)c1O	534666190	ACGFCSDYGZHZDI-CYBMUJFWSA-N	277.364	2.556	0	50	CFAA	
COc1ccccc1NC(=O)c1ccccc1C(=O)O	236116	JNINWXJHBOKKCT-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
O=C(NCCc1ccncc1)C12CC3CC(CC(C3)C1)C2	4622867	BPBQSWVZVTVALG-UHFFFAOYSA-N	284.403	2.957	0	50	CFAA	
CC(C)c1nccnc1NC(=O)c1ccnn1CC1CCC1	906427131	SOGBLXXUVIZDKK-UHFFFAOYSA-N	299.378	2.849	0	50	CFAA	
CCCC(=O)NCc1ccc(CNC(=O)CCC)cc1	375250	RLJDJEKWFBUCQG-UHFFFAOYSA-N	276.380	2.519	0	50	CFAA	
OC[C@@H]1CCCN(Cc2ccc(Br)cc2)C1	753249	BIJRDJBDJMIMBS-GFCCVEGCSA-N	284.197	2.653	0	50	CFAA	
CC(C)(C)NC[C@H](O)COCc1ccc(Cl)cc1	2686857	UHWMGYFMHQHWPW-ZDUSSCGKSA-N	271.788	2.606	0	50	CFAA	
COCCOc1ccc(-c2ccc(O)c(C)n2)cc1	2356169194	WNABCRWWNVYGNB-UHFFFAOYSA-N	259.305	2.788	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccccc2)cc1OC	4426614	SEQLPTOJHKIZAG-UHFFFAOYSA-N	285.343	2.563	0	50	CFAA	
O=C(Nc1ccn(Cc2ccccc2)n1)c1ccccn1	6702805	ZPHDWXDARVMMSV-UHFFFAOYSA-N	278.315	2.579	0	50	CFAA	
CCn1ccc(C(=O)Nc2ccc(F)c(Cl)c2)n1	6726748	AJQGYRZXKGXHEY-UHFFFAOYSA-N	267.691	2.948	0	50	CFAA	
CCOC[C@@H](O)CNc1cc(C)c2cc(C)ccc2n1	55108961	YKKOSVISHTXQCK-ZDUSSCGKSA-N	274.364	2.661	0	50	CFAA	
O=C(O)c1ccc(C(=O)O)c(Nc2ccccc2)c1	21994506	NGZJULVKWHXKMF-UHFFFAOYSA-N	257.245	2.827	0	50	CFAA	
CNc1cc(C(=O)N[C@@H](c2cc(C)ccn2)C2CC2)ccn1	65394786	CQCWRMIWCZFULA-MRXNPFEDSA-N	296.374	2.708	0	50	CFAA	
C[C@@H](N[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccccc1	20271549	SLPYPYKUAHZCFK-CZUORRHYSA-N	294.354	2.669	0	50	CFAA	
O[C@@H](C[C@@H](O)c1ccccc1)C(Cl)(Cl)Cl	34555488	JZWKDUCKNLOMLX-BDAKNGLRSA-N	269.555	2.841	0	50	CFAA	
C[C@@H](C[C@H]1CCCN1C(=O)OC(C)(C)C)Nc1cnc[nH]1	252484676	GEFGERMIBHQJHQ-NWDGAFQWSA-N	294.399	3.000	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1	252552027	ULYDWYOFXMXWPZ-DUVNUKRYSA-N	291.416	2.952	0	50	CFAA	
CCc1noc([C@@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1	229089243	JUSRPTJAQIUFOY-RKDXNWHRSA-N	277.290	2.967	0	50	CFAA	
COc1cc2c(cc1OC)[C@@]1(C)N(CC2)C(=O)OC1(C)C	52398	RQFJXENCZAEXQQ-MRXNPFEDSA-N	291.347	2.706	0	50	CFAA	biogenic,in-vitro
CCOC(=O)c1cc(F)c(Cl)c(N)c1Cl	62350441	LJGOXBGOXOYPOP-UHFFFAOYSA-N	252.072	2.891	0	50	CFAA	
O=C(O)CCCSc1nccn1-c1ccccc1	2578156	FCUPONCNIOMGGE-UHFFFAOYSA-N	262.334	2.829	0	50	CFAA	
CCN1CCC[C@@H](N2CCC[C@@H](CCCOC)C2)C1	32500583	NPFJQSFDXRVZQX-JKSUJKDBSA-N	268.445	2.609	0	50	CFAA	
CSCCCN1CC[C@](O)(c2ccccc2C)C1	215715371	KBMXRINUYCCGLW-OAHLLOKOSA-N	265.422	2.641	0	50	CFAA	
CCOC(=O)c1cc(NC(=O)CC)ccc1Cl	71753606	TXZCALGBYLSAHI-UHFFFAOYSA-N	255.701	2.865	0	50	CFAA	
Cc1cccc(C2(C(=O)N3CC[C@@H](N4CCCC4)C3)CC2)c1	363380405	KITHLBJKMIIKMP-QGZVFWFLSA-N	298.430	2.723	0	50	CFAA	
Fc1ccc(CC2CCN(C[C@H]3CCNC3)CC2)cc1	72154516	OXQQHVNXRBRISI-INIZCTEOSA-N	276.399	2.690	0	50	CFAA	
O=C1N[C@H](c2ccccc2)O[C@H]1C(Cl)(Cl)Cl	71771148	PDYMIJXOWSDEJC-APPZFPTMSA-N	280.538	2.570	0	50	CFAA	
c1ccc(-c2ccc(NCCc3cnccn3)nn2)cc1	32529669	IKOUEMLRJMAOCV-UHFFFAOYSA-N	277.331	2.588	0	50	CFAA	
C[C@@H](NC(=O)/C=C/CN(C)C)c1ccc2ncsc2c1	492721712	SQPYYMICWCVDQQ-SGUJLRQBSA-N	289.404	2.591	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCCC[C@H]3[C@@H](C)N)c2n1	237375085	ZXNAUERQQWPGOJ-CJNGLKHVSA-N	297.402	2.885	0	50	CFAA	
COc1ccc(CN2CC[C@H](F)C2)cc1OC(F)F	449387165	KPWDOYDNZVNLTO-JTQLQIEISA-N	275.270	2.840	0	50	CFAA	
CC(C)CCO[C@H](C)C(=O)N[C@@H]1[C@H]2CCCO[C@H]2C1(C)C	242389414	ZXBOGXGPUGDBLN-KBUPBQIOSA-N	297.439	2.757	0	50	CFAA	
c1ccc(-n2nnnc2CCSCc2ccco2)cc1	339401541	CBPJZNYDRXIXDT-UHFFFAOYSA-N	286.360	2.731	0	50	CFAA	
Cc1cnc(N2CC[C@H](C3CCOCC3)C2)s1	335878050	MICXUBLXZDZRNJ-LBPRGKRZSA-N	252.383	2.704	0	50	CFAA	
O=C(O)[C@H]1CCCCN1Cc1cccc2ccoc12	263424367	QADLASVSIMNPQO-CYBMUJFWSA-N	259.305	2.872	0	50	CFAA	
CC[C@@H](C)c1ccc(-c2nnc(C(=O)N(C)C)[nH]2)cc1	426489719	WHNWZRWQAHLGEE-SNVBAGLBSA-N	272.352	2.687	0	50	CFAA	
CCOC(=O)c1cn2ccc(C(F)(F)F)cc2n1	82694883	KVIFAOLNQUIVLP-UHFFFAOYSA-N	258.199	2.530	0	50	CFAA	
CCOC(=O)c1ccnc(Sc2cccc(N)c2)c1	83251967	UJQAXWJMAHHULP-UHFFFAOYSA-N	274.345	2.992	0	50	CFAA	
O=C(O)CNC1(c2ccc(Br)cc2)CCC1	178954946	RCVRZHMBDMUORO-UHFFFAOYSA-N	284.153	2.503	0	50	CFAA	
COc1cccn(CCc2c[nH]c3ccccc23)c1=O	95523611	QICXFSUFAUMYSY-UHFFFAOYSA-N	268.316	2.581	0	50	CFAA	
Cc1[nH]nc(CN(C)CCC[C@H]2CCCO2)c1Cl	97730186	SOPPZPHMHKHCJV-NSHDSACASA-N	271.792	2.763	0	50	CFAA	
Cc1nc(C)c(C)c(N2CC(OCc3ccccc3)C2)n1	91452270	ZEHBNVHUGCAXFA-UHFFFAOYSA-N	283.375	2.807	0	50	CFAA	
CNC(=O)c1ccccc1C[C@H]1COc2ccccc2C1	91643305	JMZMQQKCSIJBJI-CYBMUJFWSA-N	281.355	2.840	0	50	CFAA	
CCc1ccc([C@H]2CCN(C(=O)Cc3cnn(C)c3)C2)cc1	293302504	IJPNGFJDCCTKSR-KRWDZBQOSA-N	297.402	2.541	0	50	CFAA	
COc1ccc(OC2CCN(c3ccc(C)nn3)CC2)cc1	95520739	DHAZVLWKINWCCB-UHFFFAOYSA-N	299.374	2.841	0	50	CFAA	
Cc1nn(C)c2nc(N(C)CC3CCCC3)sc12	96130691	UEKDELUDPLAWHA-UHFFFAOYSA-N	264.398	2.965	0	50	CFAA	
Cc1ncc(C(=O)N2CC[C@H](Cc3ccccc3)C2)c(C)n1	181087108	VTUVVLCNBCABGC-MRXNPFEDSA-N	295.386	2.798	0	50	CFAA	
CC(C)N1CCCC[C@@H]1Cn1nnc(-c2ccccc2)n1	241588575	PEEADVNGOZHTQN-OAHLLOKOSA-N	285.395	2.603	0	50	CFAA	
CN(CCn1ccc2ccccc21)C[C@@H]1CCCOC1	244899506	ZKVYWUVQAMVHEU-HNNXBMFYSA-N	272.392	3.000	0	50	CFAA	
CC(C)c1nnc(CSc2ncnc3[nH]cnc23)s1	296061778	RFJYMKOVTOCLHA-UHFFFAOYSA-N	292.393	2.620	0	50	CFAA	
O=C(CC1CCC(F)(F)CC1)N(CCO)C1CCC1	626604478	HCUPJSHLRUKWBY-UHFFFAOYSA-N	275.339	2.575	0	50	CFAA	
C[C@H]1Cc2cc(C(=O)N(C)C3CCSCC3)ccc2O1	299770202	QFZYMVWYLOTSRF-NSHDSACASA-N	291.416	2.978	0	50	CFAA	
O=C(NC[C@@H]1CCCN(Cc2ccoc2)C1)C1CCCC1	827720659	IMXAUYVZLMIAOE-AWEZNQCLSA-N	290.407	2.798	0	50	CFAA	
Cc1cc(C[C@H](C)n2cnc3c(C)csc3c2=O)n[nH]1	584887974	AFFQLOZTAMYMDT-JTQLQIEISA-N	288.376	2.602	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNC(=O)C3CCOCC3)[C@@H]1C2	584888464	ACDCLCUYTRIQFO-GJZGRUSLSA-N	277.408	2.912	0	50	CFAA	
CCOC(=O)C=C1CCC(NC(=O)OC(C)(C)C)CC1	885163376	OWZQQJJSDCHVBY-UHFFFAOYSA-N	283.368	2.943	0	50	CFAA	
CCCc1nc(CNC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cs1	1565525388	KRJPSESNCOCZJI-LOWVWBTDSA-N	276.405	2.924	0	50	CFAA	
COc1cccc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)c1	188705097	KSLGGTMNZXVIFB-HIFRSBDPSA-N	291.391	2.876	0	50	CFAA	
CC1(C)CCC(C)(C)N(C(=O)C[C@@H]2CCCNC2)C1	638478010	VQIKPUWFTHPZDA-ZDUSSCGKSA-N	266.429	2.803	0	50	CFAA	
C[C@@H]1CCCN1C(=O)Cc1cnc2ccccc2c1	189959686	NAWPYZLFOWDOMR-GFCCVEGCSA-N	254.333	2.788	0	50	CFAA	
COc1ccccc1/C=C/CN[C@@H]1CCCC12OCCO2	585118198	GMQLBMIQHBEWLW-BIENSFFJSA-N	289.375	2.594	0	50	CFAA	
C[C@@H](NCc1ccc(CO)cc1)[C@H](c1ccccc1)N(C)C	585117574	LYWDZPVSJTZQPQ-DNVCBOLYSA-N	298.430	2.960	0	50	CFAA	
Cc1nccc(C(=O)N[C@H]2C[C@H](c3ccccc3F)C2)n1	684779443	QUNVHYKPKGZZQM-HAQNSBGRSA-N	285.322	2.600	0	50	CFAA	
Cc1ccccc1CCCn1cnc(CCCO)c1	1615907828	MKEJESAWQQXRAK-UHFFFAOYSA-N	258.365	2.749	0	50	CFAA	
Cc1csc(C(=O)N2CC[C@H](c3nc(C)cs3)C2)n1	1649946066	YMLRGAZKQZDWRY-JTQLQIEISA-N	293.417	2.846	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cccnc1NC	1506426330	GFKKERVJZLUTRQ-GFCCVEGCSA-N	259.353	2.694	0	50	CFAA	
CO[C@@H](C)c1nnc(NC(=O)c2cccn2C2CC2)s1	1529195886	PGJZQJFKROJCLL-QMMMGPOBSA-N	292.364	2.634	0	50	CFAA	
CC(C)(C)SCCN1CCC(C2(C)OCCO2)CC1	225785922	BVDZSKWNBJNVJB-UHFFFAOYSA-N	287.469	2.993	0	50	CFAA	
Fc1ncccc1-c1ncnc2c1ncn2[C@H]1CCCCO1	113150838	PCYYHGNCPXKVGI-LLVKDONJSA-N	299.309	2.727	0	50	CFAA	in-vitro
O=C(NC1(c2cc(F)cc(F)c2)CC1)c1ccns1	1857687312	PSWWIHHSLUSITL-UHFFFAOYSA-N	280.299	2.840	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(c2ccc(F)nc2)C1	261507099	FGDZCQTUIFKUKY-UHFFFAOYSA-N	252.289	2.555	0	50	CFAA	
C[C@]1(C2CC2)Cc2nnc(CCc3ccccc3O)n2C1	1775978003	LANBBABKAOEXLP-KRWDZBQOSA-N	283.375	2.741	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@H]2O	12402601	PROQIPRRNZUXQM-YRDXOGEASA-N	288.387	2.580	0	50	CFAA	endogenous,in-man
COc1ccc(S(=O)(=O)Nc2cccc(C)n2)cc1C	12560771	MFRZBMNIPFZEFF-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1cccc(OC)c1	13326041	UTJMVWNTFXGYBJ-UHFFFAOYSA-N	260.293	2.806	0	50	CFAA	
C[C@H]1CN(C(=S)Nc2ccc(F)cc2F)C[C@@H](C)O1	15919302	NPDWSOFXZHOTRV-DTORHVGOSA-N	286.347	2.771	0	50	CFAA	
CC[C@H](CC(=O)NC[C@@H]1CCC[C@H]1O)c1ccccc1	252671680	NYJOVHZJHYLQIH-VNQPRFMTSA-N	275.392	2.848	0	50	CFAA	
O=C(Nc1ncccn1)[C@@H]1C[C@H]1c1cccc(Cl)c1	253425926	ASTVCIQVIJLBNB-NWDGAFQWSA-N	273.723	2.872	0	50	CFAA	
O=C(c1cc(C2CC2)[nH]n1)N1CCC[C@@H](c2ccccn2)C1	816749282	KYSROSQMVACZEA-CYBMUJFWSA-N	296.374	2.702	0	50	CFAA	
CN(C)C(=O)CCCN[C@H]1CCC[C@@H](C(F)(F)F)C1	129522884	MYUOTNGVBGKZPO-MNOVXSKESA-N	280.334	2.566	0	50	CFAA	
CCN(OC)C(=O)c1ccnc(OCc2ccccc2)c1	952991706	ZLGOBJZDHOHDIJ-UHFFFAOYSA-N	286.331	2.684	0	50	CFAA	
OCc1ccnc(-c2ccc(Cn3cccn3)c(F)c2)c1	1875271244	QZTGGBBPCRLJBO-UHFFFAOYSA-N	283.306	2.625	0	50	CFAA	
Cc1cc(CN[C@H](C)CCc2cccc(F)c2)n[nH]1	1875262781	QMWODNSSHQAXCX-LLVKDONJSA-N	261.344	2.968	0	50	CFAA	
CC(C)c1ccc(C(=O)Cn2c(C(C)C)noc2=O)cc1	1875391685	SSTQVJYPSMYTOD-UHFFFAOYSA-N	288.347	2.966	0	50	CFAA	
C=CC(=O)N[C@@H](CCN1CCCCC1)c1ccccc1	1875376170	NUPWSSZWPDKLTJ-INIZCTEOSA-N	272.392	2.906	0	50	CFAA	
Cc1ccc(Cc2nc(C3(N)CCC3)no2)cc1Cl	900009344	WYCBSIWSCBEIKO-UHFFFAOYSA-N	277.755	2.960	0	50	CFAA	
C[C@@H](Cc1ccccc1F)NCCN1CCCCC1	22455418	OASVWNOZXMIQOY-AWEZNQCLSA-N	264.388	2.832	0	50	CFAA	
Cc1cc(CN(C)Cc2cccc(C(=O)O)c2Cl)no1	566359637	YZDMGMBLTXEYSD-UHFFFAOYSA-N	294.738	2.967	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@H]1CC(=O)N(c2ccccc2)C1	61990	BNFIJKRMBAIGGX-LBPRGKRZSA-N	298.317	2.817	0	50	CFAA	
c1ccc([C@H]2CCc3nnc(CN4CCCC4)n3CC2)cc1	2100557123	NFFINKWGGRCXCC-INIZCTEOSA-N	296.418	2.994	0	50	CFAA	
O=C(N=c1cc(-c2cccc(C3CC3)c2)[nH][nH]1)C12CC1C2	2325901516	JNEKJIQRWKSTTL-UHFFFAOYSA-N	279.343	2.725	0	50	CFAA	
COc1ccc(NC(=O)CCN2CCC[C@@H](C)C2)cc1	176607	IIJYNMNZMFTBEF-CYBMUJFWSA-N	276.380	2.756	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccccc2)C1	237797	SGUNXEIHOGVXFK-MRXNPFEDSA-N	274.408	2.767	0	50	CFAA	
Cc1cc(C)n(-c2cc(O)c(-n3nc(C)cc3C)cc2O)n1	287411	OSYCFYQQLPSROW-UHFFFAOYSA-N	298.346	2.703	0	50	CFAA	
CC(=O)Nc1cc(I)c(C)cc1C	2519650	TXGOFNZFDJHSET-UHFFFAOYSA-N	289.116	2.866	0	50	CFAA	
Cc1occc1C(=O)N1CCN(c2ccc(F)cc2)CC1	2773139	RILFVIOPQSIOSI-UHFFFAOYSA-N	288.322	2.690	0	50	CFAA	
COC(=O)CCCC(=O)Nc1cccc(C(F)(F)F)c1	2826227	RJYIHIIFJAEVIB-UHFFFAOYSA-N	289.253	2.987	0	50	CFAA	
Cc1cccc(OCCCCCCNCCO)c1C	2901427	DHDCNKOFDGHEGM-UHFFFAOYSA-N	265.397	2.825	0	50	CFAA	
O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCC1	3908301	SDTDBHRWDVSUGD-UHFFFAOYSA-N	272.304	2.673	0	50	CFAA	
C[C@H]1C[C@H](O)N(C(=O)c2ccccc2)N1Cc1ccccc1	4018050	KLQIBOUOEIPJNC-YOEHRIQHSA-N	296.370	2.657	0	50	CFAA	
CCOc1ccc(-c2nn3c(CC)nnc3s2)cc1	4487474	GTPJLNJTPQVFKT-UHFFFAOYSA-N	274.349	2.814	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1Cl	4542391	ZEJHYWMAFAYCHH-NSHDSACASA-N	268.744	2.949	0	50	CFAA	
COc1ccccc1NC(=O)OC[C@@H]1CCCCN1C	4566633	FXRAYLUFYVJHQO-LBPRGKRZSA-N	278.352	2.728	0	50	CFAA	
CC1(C)[C@@]2(C)CC[C@@]1(c1nc(-c3cccnc3)no1)OC2=O	102561065	JZYICBZIRQMWHK-HOTGVXAUSA-N	299.330	2.710	0	50	CFAA	
Cc1cc(C)c(C)c(C(=O)NCc2ccnn2C)c1C	55413071	AJPKMWLDUIAUQL-UHFFFAOYSA-N	271.364	2.584	0	50	CFAA	
c1csc(CNCCNCc2cccs2)c1	20365458	HNSKBPMULGFUHS-UHFFFAOYSA-N	252.408	2.689	0	50	CFAA	
CC/C=C(\C)CN1CC[C@H](CNC(=O)c2occc2C)C1	67587312	PLSDIMNUWXPBBU-DTHCKZEYSA-N	290.407	2.996	0	50	CFAA	
CCc1cnc(C)nc1N[C@H](CC)c1cnn(C)c1	65406100	WBBMDGURSKGCAR-CYBMUJFWSA-N	259.357	2.644	0	50	CFAA	
CCN(CCN1CCCC1)C(=O)C1C(C)(C)C1(C)C	67677371	QKBQVZAGKBIJBJ-UHFFFAOYSA-N	266.429	2.613	0	50	CFAA	
Cc1ccc(C)c(OCCCN2CCN(C)CC2)c1Cl	20639714	RRUGQAMVFJLEOW-UHFFFAOYSA-N	296.842	2.973	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cnc(C)s1	248032408	MDALECPGBHVTDH-QWHCGFSZSA-N	293.436	2.540	0	50	CFAA	
Clc1nc(Cl)c2cnn([C@H]3CCCCO3)c2n1	113013854	VMIPTJUFAWNUEU-SSDOTTSWSA-N	273.123	2.832	0	50	CFAA	
CC(C)n1ccc(C(=O)NCc2nc3ccccc3o2)n1	408518096	UFPWOUULWGOZEV-UHFFFAOYSA-N	284.319	2.535	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H]2c2cc(C)no2)no1	21718482	AXCWTPZJUYJHTE-CYBMUJFWSA-N	289.335	2.901	0	50	CFAA	
CC(C)(C)NC(=O)C1CCN(Cc2ccccc2F)CC1	20100518	TWYDMIKGGAQALQ-UHFFFAOYSA-N	292.398	2.952	0	50	CFAA	
CC[C@H]1CC[C@H](C(=O)Nc2cncnc2N(C)C)CC1	252011902	XSCJQYCHMPWUTQ-HAQNSBGRSA-N	276.384	2.698	0	50	CFAA	
Cn1c(S)nnc1-c1cc(Br)cs1	4291342	WJOMDJWRVPLVSL-UHFFFAOYSA-N	276.184	2.595	0	50	CFAA	
OC1CC(c2cc(N3CCCCCCCC3)ncn2)C1	219200708	FBYRXZXMFXYRTL-UHFFFAOYSA-N	275.396	2.876	0	50	CFAA	
COc1cc2c(cc1CN(C)CCc1cnn(C)c1)CCC2	215395265	CIQYZNXPZOYZPD-UHFFFAOYSA-N	299.418	2.592	0	50	CFAA	
CC(C)(O)CCc1cccc(C(=O)N[C@@H]2CCSC2)c1	72481120	VDZPSMNIGXJOSU-CQSZACIVSA-N	293.432	2.625	0	50	CFAA	
C[C@H]1CN(C(=O)CCc2ccc(Cl)s2)C[C@@H](C)N1	153531718	LIYZLANDFXWLLE-AOOOYVTPSA-N	286.828	2.543	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2ccnc(N)c2)C1	72430196	RGOCONDRWZGTEC-OAHLLOKOSA-N	295.386	2.992	0	50	CFAA	
Cc1cc(F)ccc1N1C(=O)N[C@H](Cc2ccccc2)C1=O	336616169	MELKAYYACZPCLJ-CQSZACIVSA-N	298.317	2.802	0	50	CFAA	
CSc1cccc(F)c1CNC(=O)[C@H]1[C@H]2OCCC[C@@H]21	375927382	MOOWRVWACMEAIA-FZQKWOKYSA-N	295.379	2.589	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(OCc2ccccc2)C1	39043875	GUSDEHFSBBRSJQ-UHFFFAOYSA-N	263.337	2.823	0	50	CFAA	
Cc1occc1SCC(=O)Nc1nccs1	131274219	IHHOURNMCRAKGF-UHFFFAOYSA-N	254.336	2.775	0	50	CFAA	
CC(C)[C@@H](S[C@H](C)CO)C(=O)N1CCCC[C@H]1C	241738535	QYIZMJDNVNGTKS-JHJVBQTASA-N	273.442	2.526	0	50	CFAA	
CCn1c(NCc2c[nH]nc2C)nc2cc(F)ccc21	128912524	QSVPZKHKQLLMFK-UHFFFAOYSA-N	273.315	2.839	0	50	CFAA	
CC(=O)NCc1cc(Oc2ccc(F)cc2)ccn1	337834500	HNUYEJQUDSKVBO-UHFFFAOYSA-N	260.268	2.649	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2nn(C)cc2C)cc1F	335548248	NJYDMIQBJFEYLM-LLVKDONJSA-N	275.327	2.667	0	50	CFAA	
C[C@]1(CNC(=O)c2ccc3ncccc3c2)CCCO1	176490831	STSLPKQJKQOGPZ-MRXNPFEDSA-N	270.332	2.534	0	50	CFAA	
CCc1nn(C)cc1-c1cc(OC)c(OC)c(OC)c1	426359641	OUWIHLMRDABKMB-UHFFFAOYSA-N	276.336	2.675	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](N)[C@@H](c2ccccc2)C1	44136296	KTKQDEYFBRXGAI-ZIAGYGMSSA-N	276.380	2.738	0	50	CFAA	
Cc1nc(O)cc(-c2ccc([C@H](C)N(C)C)cc2)n1	426414716	RBMKQMXCFOGKRV-JTQLQIEISA-N	257.337	2.780	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)Cc1nc2ccccc2[nH]1	97601143	JJTREDKBGXULFO-UHFFFAOYSA-N	297.406	2.967	0	50	CFAA	
CCc1cnc(NC[C@@H]2CCN(c3ccccc3)C2)nc1	95363745	NCVRKTCEIQMWCL-HNNXBMFYSA-N	282.391	2.977	0	50	CFAA	
OC1(CSc2nnc(N3CCCC3)s2)CCCCC1	181130135	QDFNNBZIJYXZNQ-UHFFFAOYSA-N	299.465	2.926	0	50	CFAA	
c1cc2ccc(-c3nc([C@@H]4CCOC4)no3)cc2[nH]1	96149253	RXMONKUALHPIMP-LLVKDONJSA-N	255.277	2.722	0	50	CFAA	
C[C@H](CNC(=O)N[C@@H]1CCCC[C@H]1CO)c1ccsc1	245289864	FTZFDVRWACZEKF-MBNYWOFBSA-N	296.436	2.702	0	50	CFAA	
COC(=O)c1cnn(C(C)(C)C)c1NC(=O)OC(C)(C)C	390822254	HLMNDHMRNHAZDN-UHFFFAOYSA-N	297.355	2.772	0	50	CFAA	
Cc1nc2c([nH]1)CN(C/C=C/c1ccc(F)cc1)CC2	584884929	MVKBIISKVGVRAT-NSCUHMNNSA-N	271.339	2.929	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](C)c2c(C)n[nH]c2C)c(C)n1	584888945	DMXGCYLZMCBDHS-SNVBAGLBSA-N	272.352	2.529	0	50	CFAA	
Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1	55543331	KFFAXWKHIJAKRD-UHFFFAOYSA-N	268.360	2.714	0	50	CFAA	
COC(=O)c1ccc2cnn(C(=O)OC(C)(C)C)c2c1	82048380	QWMRWZQWWSEPJS-UHFFFAOYSA-N	276.292	2.606	0	50	CFAA	in-vitro
CC[C@H](C)[C@@H](C(=O)OCc1ncnn1C)c1ccccc1	170594654	NPGQQQALVNXHQU-SWLSCSKDSA-N	287.363	2.688	0	50	CFAA	
CSCc1cccc(CNC(=O)c2ccc[nH]2)c1	189295885	QNAPGIJUYPJGEZ-UHFFFAOYSA-N	260.362	2.808	0	50	CFAA	
COC[C@@H](C)S[C@H]1CCc2ccccc2NC1=O	190961321	RCNCBUQKTJPVAP-MFKMUULPSA-N	265.378	2.708	0	50	CFAA	
CCSCCn1cnc2c(C)csc2c1=O	191129938	MJSNKXMCWGEIAB-UHFFFAOYSA-N	254.380	2.520	0	50	CFAA	
O=C(N[C@@H]1CCOC1)N1CCC[C@H]1CC1CCCC1	654503786	GYGBPAIEZOKVNR-KGLIPLIRSA-N	266.385	2.530	0	50	CFAA	
Cn1cc(NC(=O)NC[C@H]2CCC[C@@H]2c2ccccc2)nn1	568842735	JMHLZGBHCQHZTC-ZIAGYGMSSA-N	299.378	2.521	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)N[C@]12CCC[C@H]1C2	664300694	HSTDONUVFIKNEG-BONVTDFDSA-N	274.320	2.522	0	50	CFAA	
Cc1cc(NC(=O)NCCc2ccncc2C)sn1	584908230	CYONHDUCKOZLDG-UHFFFAOYSA-N	276.365	2.519	0	50	CFAA	
COCC(=O)NC1(c2ccccc2Br)CCC1	585090160	PYJDBUKYYVGTAR-UHFFFAOYSA-N	298.180	2.591	0	50	CFAA	
CSc1cc(C(=O)NCc2nccs2)c(C)o1	585101372	DEIKITDWHSWADO-UHFFFAOYSA-N	268.363	2.696	0	50	CFAA	
CC[C@@H](C)[C@H](CNc1ccccc1CS(C)(=O)=O)OC	585117295	XNPMERYFXVQSFZ-DOMZBBRYSA-N	299.436	2.704	0	50	CFAA	
Cc1nccnc1N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1	211292317	FKCVLVXTFMDESF-AEFFLSMTSA-N	297.402	2.605	0	50	CFAA	
CCCn1nc(C)c(NC(=O)[C@H](C)SC)c1C	1529141528	PADKQCRWNNDEGQ-JTQLQIEISA-N	255.387	2.600	0	50	CFAA	
O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccco1	176473	TUWBEDOLGIHQBQ-WQLSENKSSA-N	257.220	2.763	0	50	CFAA	
Cc1ccc(Nc2ncnc3c2cnn3C)cc1C	5351696	BDGFSYQZDMGBCL-UHFFFAOYSA-N	253.309	2.724	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N2CCC[C@@H](C)C2)c1	13669433	XWGSTXCWUVLEMG-CYBMUJFWSA-N	267.394	2.557	0	50	CFAA	
CCCN(CCO)Cc1coc2ccc(Cl)cc2c1=O	16662717	CFPLDJVWJLTPSM-UHFFFAOYSA-N	295.766	2.651	0	50	CFAA	
Cc1cc(CC(=O)NCc2ccc(Cl)s2)on1	19144917	WNDJJBIFSUWBOP-UHFFFAOYSA-N	270.741	2.557	0	50	CFAA	
Cc1cc(OCCCN2CCOCC2)ccc1Cl	19770605	SPOGHLFOJSQKMU-UHFFFAOYSA-N	269.772	2.750	0	50	CFAA	
Fc1cccc(CN2CCN(Cc3ccccn3)CC2)c1	19789400	XUPPKJLGFMBXMU-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
O=C(Cc1c[nH]c2cc(Cl)ccc12)NC[C@@H]1CCOC1	340541642	VOKLDTLWVDHMCQ-JTQLQIEISA-N	292.766	2.517	0	50	CFAA	
COC(=O)[C@@H]1CCCN(Cc2cn(C)c3ccccc23)C1	1204312671	DXEOXHIDJXQJTG-CYBMUJFWSA-N	286.375	2.563	0	50	CFAA	
COC1CC(CCNC(=O)c2cnn(C(C)C)c2Cl)C1	862154264	IEXOXGYPOOVVHI-UHFFFAOYSA-N	299.802	2.662	0	50	CFAA	
CCn1cc(-c2cc(F)ccc2OC(F)F)nn1	871885394	IGJVWHAQQCBEJI-UHFFFAOYSA-N	257.215	2.706	0	50	CFAA	
COCc1cc(CN[C@H](C)c2cnco2)ccc1F	1875275703	XDHPXMDXNYZSDT-SNVBAGLBSA-N	264.300	2.811	0	50	CFAA	
COc1c(C(=O)N2C[C@H]3CC[C@H]3C2)cnc2ccccc12	1875271831	OUDSDLSSHZUILT-TXEJJXNPSA-N	282.343	2.725	0	50	CFAA	
Cc1cccc2c1O[C@@H](C(=O)Nc1ccnn1C1CCC1)C2	890363042	CZONPOOCFNHRFP-CQSZACIVSA-N	297.358	2.859	0	50	CFAA	
Cc1cc(O)nc(N2CCC(c3ccccc3)CC2)n1	1776006732	ZUIIFEVEDUDTNZ-UHFFFAOYSA-N	269.348	2.875	0	50	CFAA	
CN(Cc1cc[nH]n1)C(=O)c1cc2sccc2s1	400072701	IFPARUNWPLKRRH-UHFFFAOYSA-N	277.374	2.958	0	50	CFAA	
Cn1cc(C(=O)Nc2ccccc2)c(=O)c2ccccc21	32497089	WDCCKFLWNCLYPR-UHFFFAOYSA-N	278.311	2.791	0	50	CFAA	
Cc1[nH]nc2ccc(NC(=O)COC3(C)CCC3)cc12	2325790134	PXYSBGCVXRDLTQ-UHFFFAOYSA-N	273.336	2.769	0	50	CFAA	
CN1CCc2c1nc1ccc(Br)cc1c2N	190362	SGUXXMZBFKDFAD-UHFFFAOYSA-N	278.153	2.572	0	50	CFAA	
Cc1ccccc1OC1=NS(=O)(=O)c2ccccc21	290515	IQJZWXPNHQFPQX-UHFFFAOYSA-N	273.313	2.523	0	50	CFAA	
Cc1cccc(N2CCN(C(=O)c3cccnc3)CC2)c1C	433771	HMYIKNMPSWCHGQ-UHFFFAOYSA-N	295.386	2.661	0	50	CFAA	
Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O	479857	IQPSSJPXQJHQDT-UHFFFAOYSA-N	260.245	2.724	0	50	CFAA	
COC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccccc2)cc1	859666	YWZVCRCXCSGGLR-GFCCVEGCSA-N	299.326	2.879	0	50	CFAA	
CC(C)[C@@H]1N(S(=O)(=O)c2ccccc2)N=CC1(C)C	1517013	PNFOXFRNECXULF-ZDUSSCGKSA-N	280.393	2.728	0	50	CFAA	
COc1nccn2c(-c3ccc(-c4cn[nH]c4)cc3)cnc12	2356143611	PLAYWFMEWMMMRS-UHFFFAOYSA-N	291.314	2.795	0	50	CFAA	
CC(=O)Nc1ccc(OC(=O)COc2ccc(C)cc2)cc1	6701219	JKADOFSNEXLXKC-UHFFFAOYSA-N	299.326	2.938	0	50	CFAA	
CCCN1CCC(NC(=O)Cc2cccc(C)c2)CC1	6730941	UQHCJVGAJDMMSD-UHFFFAOYSA-N	274.408	2.528	0	50	CFAA	
CCN1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1	55080769	BTYDXIFKMKSDTM-JXMROGBWSA-N	286.419	2.987	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](c1ccccc1)NCC(=O)N2	53995169	LAMDOHSZMCNSRL-MRXNPFEDSA-N	252.317	2.626	0	50	CFAA	
CC1CCN(CCCNC(=O)Nc2ccccc2)CC1	9451918	RJCQZHLNIQXRLK-UHFFFAOYSA-N	275.396	2.930	0	50	CFAA	
Cc1ccccc1O[C@@H](C)CC[C@H](C)N(C)CCO	22064892	CCWAVEMRPJAESV-GJZGRUSLSA-N	265.397	2.855	0	50	CFAA	
Fc1cnc(Br)cc1Br	67802793	ZKWTVVXHWYTWJT-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	
Cc1ccsc1CN1CCC(C(=O)N2CCCC2)CC1	22241848	NYYACQOGNGANAA-UHFFFAOYSA-N	292.448	2.891	0	50	CFAA	
COc1cccc(C[C@@H]2CN(CCCSC)CCO2)c1	20997427	BWLJRYJURHRPLJ-MRXNPFEDSA-N	295.448	2.692	0	50	CFAA	
CC(C)c1cc(C(=O)NCc2cccs2)no1	20550164	QSPPQUYCDULKRD-UHFFFAOYSA-N	250.323	2.790	0	50	CFAA	
O=C(O)c1ccccc1-c1ncc(F)c(N2CCCC2)n1	216247628	FIOWVJCULQWAGE-UHFFFAOYSA-N	287.294	2.581	0	50	CFAA	
Cc1nn(-c2ccccc2)c2[nH]c(=O)cc(C(F)F)c12	2733954	REZVQNWKCCUWQS-UHFFFAOYSA-N	275.258	2.960	0	50	CFAA	
Cc1noc(C)c1CCSc1nc(=O)ccn1C1CC1	128303072	TVCUIDWOTFGEAD-UHFFFAOYSA-N	291.376	2.518	0	50	CFAA	
CC(C)CSCCCOc1nnc2ccccn12	154186361	CTKPTJQJPOGPTC-UHFFFAOYSA-N	265.382	2.887	0	50	CFAA	
COc1cc(Cl)c(CN2CCCC[C@H]2CO)cc1OC	216494578	QXMVAADDDXNHLM-LBPRGKRZSA-N	299.798	2.704	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2c2ccccn2)C1	370544597	VERZRXQJSLFUEO-BARDWOONSA-N	260.381	2.848	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ncccc2C)c(C)c1	36636284	GZPGJIWUPNPDQO-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
COC[C@H]1CN(C(=O)c2ccoc2C(C)C)CC(C)(C)O1	285462770	KJEYAUZZLDXUCF-GFCCVEGCSA-N	295.379	2.669	0	50	CFAA	
COc1cccc([C@H]2C[C@H](NCc3n[nH]cc3C)C2)c1	449619743	QPIMUDVICAKGGE-HDJSIYSDSA-N	271.364	2.763	0	50	CFAA	
CCCN1CCC(Nc2ccc(-n3ccnn3)cc2)CC1	132300480	BSABXVHOGGLOCN-UHFFFAOYSA-N	285.395	2.554	0	50	CFAA	
CC(C)N1C[C@]2(CCCN(c3ccccn3)C2)CCC1=O	82156767	AQGLSDYJVSCQOI-QGZVFWFLSA-N	287.407	2.699	0	50	CFAA	
COC(=O)c1cc(CSc2ncc[nH]2)c(C)s1	176622049	ZVNQQWUSHNMPTJ-UHFFFAOYSA-N	268.363	2.859	0	50	CFAA	
Cc1cccc(C[C@H](C)NC(=O)CC2=CCCC2)n1	426690756	UZEMGHOSBZTKLU-ZDUSSCGKSA-N	258.365	2.938	0	50	CFAA	
CC[C@H](c1cccc(OC)c1)N(C)CCn1ccnc1	289357429	GVKWFWSACJUPDB-MRXNPFEDSA-N	273.380	2.975	0	50	CFAA	
COc1cc(Nc2cccc(OC)n2)cc(OC)c1	1211299833	YAGQCBUXOWHMQH-UHFFFAOYSA-N	260.293	2.851	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2ccn[nH]2)C1	245386018	JIQSYIOARSPXKM-AJNGGQMLSA-N	287.407	2.942	0	50	CFAA	
Oc1cc(Br)c(F)cc1OC(F)F	263624145	NUQBLBFVYRYXAB-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
COCC(C)(C)CN[C@H]1CCN(c2ccccc2)C1	491457128	IBXBFWAZMHHYTN-AWEZNQCLSA-N	262.397	2.528	0	50	CFAA	
COc1ccccc1OCc1nc([C@@H](C)SC)n[nH]1	824871110	QVLCXIRUADGPQI-SECBINFHSA-N	279.365	2.816	0	50	CFAA	
c1cnn(-c2cc(-c3ccncc3)cc(-n3cccn3)n2)c1	143931203	ZIXBYPISFDQVRF-UHFFFAOYSA-N	288.314	2.515	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@H](NC[C@H]2CC=CCC2)CCO1	275546136	MYCBSLHABNYDTK-LZWOXQAQSA-N	275.396	2.586	0	50	CFAA	
CCOC(=O)[C@H](C)[C@@H](C)NCCCOc1ccc(F)cc1	170595537	MUJXQGJJZWUKBN-CHWSQXEVSA-N	297.370	2.772	0	50	CFAA	
CCCOc1ccc(CNC(=O)c2ccnnc2)c(C)c1	191118558	ONAWYFMQITXVIP-UHFFFAOYSA-N	285.347	2.504	0	50	CFAA	
CNc1nnc(SCc2cn3c(C)cccc3n2)s1	192695805	OVWAXFPGWSPUIO-UHFFFAOYSA-N	291.405	2.828	0	50	CFAA	
O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(C(F)F)nc1	655391266	IQJQWNSAJGUNOT-UHFFFAOYSA-N	278.262	2.872	0	50	CFAA	
CC(C)[C@@H]1C[C@H]1CNC(=O)NC[C@H]1C(C)(C)C1(F)F	661275706	RDHTYFICNWNBRT-DCAQKATOSA-N	274.355	2.869	0	50	CFAA	
Cn1ncnc1N1CCC(c2c[nH]c3cc(F)ccc23)CC1	663587849	BCOJVXYTNRSWLK-UHFFFAOYSA-N	299.353	2.820	0	50	CFAA	
CCc1ccccc1CN1CCO[C@@H](C(F)F)C1	585080266	WQHCICIATPYJIP-CYBMUJFWSA-N	255.308	2.715	0	50	CFAA	
Cc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c(C)[nH]1	678978616	BHAPMTNWYOFPQM-UHFFFAOYSA-N	290.319	2.503	0	50	CFAA	
OC1([C@@H]2CCCN2Cc2c(Cl)cncc2Cl)CC1	1772812395	HUJIZRAPPWSLPO-LBPRGKRZSA-N	287.190	2.878	0	50	CFAA	
Cc1nc(O)c2c(n1)CN(Cc1cccc3cccnc13)C2	1647930162	UNXSYJXGXODHNO-UHFFFAOYSA-N	292.342	2.555	0	50	CFAA	
c1ccc2oc(N[C@@H]3CCN4CCCC[C@@H]34)nc2c1	225241177	IHURGJULAVSZMF-YPMHNXCESA-N	257.337	2.867	0	50	CFAA	
Cc1cc(C)nc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1	2747360	DRIVHGSMFNPLGN-NEPJUHHUSA-N	276.336	2.528	0	50	CFAA	
Cc1cccnc1[C@@H](C)n1ccnc1-c1ncc[nH]1	1875248418	OZJIVYRRAMLTBY-LLVKDONJSA-N	253.309	2.586	0	50	CFAA	
CCOC(=O)c1sc2nc(-c3ccccc3)nn2c1C	1772491249	CNIBPPBFGNBAQF-UHFFFAOYSA-N	287.344	2.943	0	50	CFAA	
Cc1cccc(OCCSc2nc(C)cc(=O)[nH]2)c1	5124068	QUEOJCIWBIJUMT-UHFFFAOYSA-N	276.361	2.558	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1ccc(Cl)cc1	5673795	AQIOFCSOLJBVRW-OLZOCXBDSA-N	295.766	2.847	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2ccccc2CO)cc1C	5795178	IAUOEZCVJGQUMA-UHFFFAOYSA-N	285.343	2.813	0	50	CFAA	
O=C(CSc1cccs1)Cn1nnc2ccccc21	5949251	ZGSZKJZFDZBQRH-UHFFFAOYSA-N	289.385	2.854	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1	13153678	RTTLUHIUZQOUBN-KBPBESRZSA-N	255.317	2.759	0	50	CFAA	
COc1cccc(C[C@@H]2CN(Cc3ccco3)CCO2)c1	15064655	ZCPMKGKFBDJPPI-QGZVFWFLSA-N	287.359	2.732	0	50	CFAA	
CCCc1ccc(C(=O)NCc2ccccn2)cc1	16603325	KUOZGDJNHPKAMR-UHFFFAOYSA-N	254.333	2.964	0	50	CFAA	
Cc1ncc(C(=O)Nc2c[nH]c3ccccc23)c(C)n1	19301175	KZYMKFLFYBJATH-UHFFFAOYSA-N	266.304	2.827	0	50	CFAA	
CC(C)(C)OC(=O)N1CC([C@H](O)c2ccccc2)C1	205682761	SOIKBSUWZYFZLP-CYBMUJFWSA-N	263.337	2.587	0	50	CFAA	
N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2)cc1	12376970	IHXITIQUZBCIHA-OAHLLOKOSA-N	255.317	2.698	0	50	CFAA	in-vitro
COc1ccc2c(CO)cn(C(=O)OC(C)(C)C)c2c1	2563738	KBVNEMXMHZMBBK-UHFFFAOYSA-N	277.320	2.925	0	50	CFAA	in-vitro
CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	2561157	YRLRVIREPVEFJA-INIZCTEOSA-N	269.344	2.561	0	50	CFAA	in-vitro
C[C@@]1(F)CCCN(S(=O)(=O)c2cccc3ccoc23)C1	333063641	ITZGYCIXNMSBJJ-CQSZACIVSA-N	297.351	2.946	0	50	CFAA	
O=C(O)CCc1ccc(NC(=O)C[C@H]2C=CCC2)cc1	127073403	YEZNUPAXNMNZGF-ZDUSSCGKSA-N	273.332	2.999	0	50	CFAA	
CC(C)C[C@@H](C)OC(=O)NCc1cc(O)nc(C2CC2)n1	952880120	BRFUBIVHXCVMQQ-SNVBAGLBSA-N	293.367	2.720	0	50	CFAA	
CNC(=O)c1cccc(CN[C@H](C)c2ccncc2C)c1	1875285137	DFQIVESXHUHKQU-CYBMUJFWSA-N	283.375	2.600	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@]23CCCC[C@@H]2C3)cc1	1875268975	CURFMQSROMEKHJ-AEFFLSMTSA-N	286.419	2.945	0	50	CFAA	
CO[C@@]1(C)CCCN(c2cc(Cl)c3cnn(C)c3n2)C1	893592954	LAHGGBZXMBNVGC-AWEZNQCLSA-N	294.786	2.627	0	50	CFAA	
CC(C)n1cnnc1CN(C)[C@H]1CCC(C)(C)C1	430209603	WXJMRZPSGCWGPB-LBPRGKRZSA-N	250.390	2.870	0	50	CFAA	
CC(C)N(C)C[C@@H](O)CN[C@H](C)c1ccccc1Cl	381791256	CESOFMUBUFSDJP-OLZOCXBDSA-N	284.831	2.692	0	50	CFAA	
Cc1ccc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)c(Cl)c1	1857703492	SADSDRRWCVYFQO-WDNDVIMCSA-N	265.784	2.851	0	50	CFAA	
O=c1oc(-c2ccco2)nc2sc3c(c12)CCC3	64678	IKFYXJIKWKRNCL-UHFFFAOYSA-N	259.286	2.998	0	50	CFAA	
O=C(Nc1cccc(C(=O)O)c1)NC1CCCCC1	147797	IFRFUNLNOPPEAX-UHFFFAOYSA-N	262.309	2.839	0	50	CFAA	
O=C1[C@H](Cc2ccccc2)NC(=S)N1Cc1ccccc1	234053	KCPWXWBVHYMNNX-HNNXBMFYSA-N	296.395	2.515	0	50	CFAA	
COc1ccccc1CC(=O)Nc1cccc(C)n1	183849	SNQVPUGUYUOHIU-UHFFFAOYSA-N	256.305	2.580	0	50	CFAA	
CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	440491	NPGIMJDGHSVFAT-UHFFFAOYSA-N	295.294	2.664	0	50	CFAA	
COc1c(C)cc(Nc2cc(C)nn2CC(=O)O)cc1C	2356159788	QJRBUXNDLWTUTO-UHFFFAOYSA-N	289.335	2.645	0	50	CFAA	
O[C@H](c1ccccc1)c1nnc2n1Cc1ccccc1CC2	2356162787	JZBYKLZPCYFXNI-QGZVFWFLSA-N	291.354	2.507	0	50	CFAA	
CCc1c(C)nc(N)nc1N1N=C1SCc1ccccc1	2870703	PUXJAXIQSCMXAJ-UHFFFAOYSA-N	299.403	2.954	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1	3562587	FHWPGXBFBZPCSQ-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
Cc1ccn(S(=O)(=O)c2ccc(Cl)cc2Cl)n1	4858582	RDQNYBCSDQXYRO-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
S=c1[nH]nc(-c2ccccc2)n1C[C@@H]1CCCO1	6492329	YPGJALXQCAQBNJ-NSHDSACASA-N	261.350	2.787	0	50	CFAA	
CCCCn1nnnc1NCc1c(F)cccc1Cl	6697032	YWOFZYWBTLXNCL-UHFFFAOYSA-N	283.738	2.878	0	50	CFAA	
COCCOc1cccc(NC(=O)c2ccco2)c1	10155007	AUPPJCOWEPEABO-UHFFFAOYSA-N	261.277	2.557	0	50	CFAA	
C[C@@H](CC(=O)N1CCCO[C@@H](CF)C1)c1ccc(F)cc1	412453294	RJOHVCMHJXGBLZ-WFASDCNBSA-N	297.345	2.906	0	50	CFAA	
C[C@@H]1C(=O)N(CCSCc2ccccc2)C(=O)[C@@H]1C	225729407	YSZGKGQSZMPLLE-TXEJJXNPSA-N	277.389	2.561	0	50	CFAA	
COC(=O)Cc1cc(Cl)cc(Br)c1	113194667	LKGQGTOTWJCQFN-UHFFFAOYSA-N	263.518	2.818	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1cc(Cl)ccc1Cl	29786500	WSKTYRGKGHEEDM-ARJAWSKDSA-N	260.076	2.573	0	50	CFAA	
Cc1nn(C)c(Cl)c1C(=O)c1ccccc1F	59848491	PHVXRSPVNINUBA-UHFFFAOYSA-N	252.676	2.752	0	50	CFAA	in-vitro
CCc1c(C)[nH]c2c(-c3ccc(OC)cc3)cnn2c1=O	55104385	DBFHGJZIYNCRCI-UHFFFAOYSA-N	283.331	2.569	0	50	CFAA	
CCCOc1ccccc1OCCN1C[C@H](C)O[C@@H](C)C1	20639478	GKUVMAVOETWVAD-GJZGRUSLSA-N	293.407	2.963	0	50	CFAA	
CC(=O)N1CCC(NCCn2c(C)cc3ccccc32)CC1	65489798	JFTMFNRYQDJPPV-UHFFFAOYSA-N	299.418	2.550	0	50	CFAA	
CNC(=O)c1cccc(-c2cccc(F)c2C(=O)O)c1	65351473	GUFDJJRDNCSZBX-UHFFFAOYSA-N	273.263	2.551	0	50	CFAA	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C(C)C)N1	36369494	JYDHUPQJWUFVGK-KGLIPLIRSA-N	272.348	2.552	0	50	CFAA	biogenic
Cc1c(C(=O)NC2CCCCC2)cnn1-c1ccccn1	170565487	YALJGMRXDGDIHA-UHFFFAOYSA-N	284.363	2.638	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	1536221427	FHLIUZIIQIDVTI-QWHCGFSZSA-N	291.347	2.899	0	50	CFAA	
Cc1cc(C)n2ncc(CN(C)[C@H](C)c3ccccn3)c2n1	65407948	JDABTACQOMMOSO-CQSZACIVSA-N	295.390	2.934	0	50	CFAA	
CCCc1nc(C)c(CN[C@@H]2CCSC2)s1	65531398	NOZMNPSSXKORHI-SNVBAGLBSA-N	256.440	2.999	0	50	CFAA	
O=C1O[C@H](O[C@H]2OC(=O)c3ccccc32)c2ccccc21	1861875	LTOWYDKNFDNQTL-HZPDHXFCSA-N	282.251	2.741	0	50	CFAA	biogenic
Cc1ccccc1[C@@H]1CN(c2ncc(F)cn2)[C@H](C)CO1	253425911	FGPCXURJOWTTIC-DOMZBBRYSA-N	287.338	2.891	0	50	CFAA	
Clc1cnc(=NC[C@H]2CCO[C@@H]2c2ccccc2)[nH]c1	328613521	SFSNYMRRHGVWKQ-TZMCWYRMSA-N	289.766	2.742	0	50	CFAA	
Cc1[nH]ncc1-c1ccc(-c2ccc(F)cc2)nn1	215392253	NELNYMJWYNEGTK-UHFFFAOYSA-N	254.268	2.981	0	50	CFAA	
Cn1c(CCCN[C@@H]2CCCSC2)nc2ccccc21	183609789	QYSCANGLZXDUFP-CYBMUJFWSA-N	289.448	2.991	0	50	CFAA	
CN(C)[C@H]1CCCN(C(=O)c2ccc3ncccc3c2)CC1	72130674	HJVICOLGOHCFFV-INIZCTEOSA-N	297.402	2.791	0	50	CFAA	
O=C([C@@H]1COc2ccccc2C1)N1CCc2sccc2C1	215909172	MCRGDBZYIXOYCE-AWEZNQCLSA-N	299.395	2.884	0	50	CFAA	
CC[C@@](C)(CC(=O)O)NC(=O)c1ccc(Cl)cc1F	237036078	KJACLSITXMNLKN-ZDUSSCGKSA-N	287.718	2.852	0	50	CFAA	
Cc1nn(C)c(C)c1-c1nc2c(cnn2-c2ccccc2)[nH]1	48379555	MSODANXQLBGHAL-UHFFFAOYSA-N	292.346	2.766	0	50	CFAA	
Cc1cc(CNC(=O)[C@@H]2COc3ccccc3C2)cc(C)n1	335071354	CGCVFFPHJVBMIA-INIZCTEOSA-N	296.370	2.566	0	50	CFAA	
C[C@@H]1CC[C@H](CCC(=O)Nc2nc3ccccc3[nH]2)O1	174926245	XNQPPYPECHBNHE-GHMZBOCLSA-N	273.336	2.849	0	50	CFAA	
Cc1ccccc1OCc1ccc(S(C)(=O)=O)cc1	340601050	AOGYLJOKQHKTCV-UHFFFAOYSA-N	276.357	2.978	0	50	CFAA	
COC[C@H]1CCN(C(=O)c2ccccc2C(F)(F)F)C1	222468466	JIUHKFYIWXFAIK-JTQLQIEISA-N	287.281	2.814	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	239046431	FRCLOZINLLEPFJ-QSCHEVOUSA-N	299.370	2.711	0	50	CFAA	
CC(C)OCCCNCc1cc(=O)c2cc(F)ccc2[nH]1	95390397	QNTOSVCKBWKLOQ-UHFFFAOYSA-N	292.354	2.572	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)CCCN2CCCCC2)cn1	95364040	JABMIFRLQFKSPF-HNNXBMFYSA-N	289.423	2.833	0	50	CFAA	
Cc1cc(F)c2nc(O)cc(C(=O)N(C)C3CC3)c2c1	180358935	HEHNIOHAXDTEJL-UHFFFAOYSA-N	274.295	2.622	0	50	CFAA	
OCC1(CNc2nc3cc(F)ccc3o2)CCC1	182345012	IVWUKDVRERPSDK-UHFFFAOYSA-N	250.273	2.541	0	50	CFAA	
COc1ccc(CCN2CCC[C@H](CC(=O)O)CC2)cc1	299741543	FTHUUPURXFHKBJ-HNNXBMFYSA-N	291.391	2.815	0	50	CFAA	
CC(C)[C@@H](CNC(=O)c1cc(F)cc(Cl)c1)N(C)C	534650026	MQXRIUBSRVQEIS-CYBMUJFWSA-N	286.778	2.795	0	50	CFAA	
O=Cc1sc(C(F)(F)F)nc1Br	261508053	PGMONSGAQHRSDJ-UHFFFAOYSA-N	260.034	2.737	0	50	CFAA	
CCn1ncc(CNC(=O)c2ccc3c(c2)CCC3)c1C	534575199	KSTBHPQZAMAUOR-UHFFFAOYSA-N	283.375	2.630	0	50	CFAA	
Cc1noc(C)c1[C@H](C)C(=O)NCc1noc2ccccc12	1439196744	UEDATYZPQPAQPN-VIFPVBQESA-N	299.330	2.853	0	50	CFAA	
CC[C@H](NC(=O)N1CCC(F)CC1)c1ccc(O)cc1	584893223	QLNMALDVELSSKZ-AWEZNQCLSA-N	280.343	2.987	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2ccc(F)cc12	675082293	XSWYGGWNAYFUTE-UHFFFAOYSA-N	253.660	2.743	0	50	CFAA	
C=CC(=O)N[C@H](C)Cc1cn(C)c2ccc(F)cc12	1336702001	MBYIHXAPHNKXQQ-SNVBAGLBSA-N	260.312	2.551	0	50	CFAA	
CCCc1nc(CN2C[C@H](C)OC[C@H]2C)cs1	242389287	ZVWHHJGWZMPFHS-MNOVXSKESA-N	254.399	2.705	0	50	CFAA	
COc1cc(OC)c2ccc(Cl)nc2c1C=O	1535645660	PWCCACDKGHOSJR-UHFFFAOYSA-N	251.669	2.718	0	50	CFAA	
CCCOc1c(Cl)cccc1NC(=O)[C@H]1C=CCN1	952982055	VCLXQPIDCHBPAD-GFCCVEGCSA-N	280.755	2.595	0	50	CFAA	
COc1cccc(OC)c1S(=O)(=O)CC1CCCC1	276224434	GDRCYHYQQQQHTF-UHFFFAOYSA-N	284.377	2.668	0	50	CFAA	
CN(C)c1noc(C[C@H]2CCCc3ccccc32)n1	170678498	UDMJXBNZXUTCKI-GFCCVEGCSA-N	257.337	2.798	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)c1c[nH]nc1-c1ccc(Cl)s1	189063182	HVSMJZRWDHEOAT-SVRRBLITSA-N	281.768	2.930	0	50	CFAA	
O[C@H](COc1cccc2ccccc12)CN1CC[C@@H]2C[C@@H]2C1	661977938	MWRKALZUWUKNJS-ZACQAIPSSA-N	297.398	2.921	0	50	CFAA	
CC[C@@](C)(OC)C(=O)NCc1cccc(-c2ccccn2)n1	1615587235	YPJLIKWALNRCLA-QGZVFWFLSA-N	299.374	2.575	0	50	CFAA	
C[C@@H](NCC(C)(C)CCO)c1cn(C)nc1C1CCC1	1615614325	FASXBOGPSMQBLF-GFCCVEGCSA-N	279.428	2.747	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@@H]2C1	1775979297	ZFWUMNYELLZPQF-PTEHBNRSSA-N	269.747	2.682	0	50	CFAA	
Cc1cccnc1CN(C)C(=O)c1cc(Cl)cn1C	1506415963	RPYVPQUSGIFERX-UHFFFAOYSA-N	277.755	2.654	0	50	CFAA	
CCc1nnc(NC(=O)/C=C/c2ccc(F)cc2)s1	432836	CJCZMWGKQSGTCA-VMPITWQZSA-N	277.324	2.892	0	50	CFAA	
O=C(c1ccc(Cl)cn1)N1CCC[C@@]2(CCC[C@H]2O)C1	1704299663	SQOGOOKUJBIMTH-HIFRSBDPSA-N	294.782	2.502	0	50	CFAA	
CCC(C)(C)OC[C@@H](O)CN1C[C@@H](C)C[C@@H](C)C1	8844685	VYRKPHWIIBNPNU-MJBXVCDLSA-N	257.418	2.530	0	50	CFAA	
COc1ccccc1-c1ccc(N2C[C@H]3C[C@@]3(C)C2)nn1	1772813952	CHYLEVJEUONYLV-PXAZEXFGSA-N	281.359	2.998	0	50	CFAA	
CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccccc1	12274689	QEWDYQCJGCBHQU-UHFFFAOYSA-N	298.390	2.892	0	50	CFAA	
CCCc1cc(C(=O)OC)c(NC(=O)[C@@H]2CCCO2)s1	13326832	DHTWQNGFWUMIHD-NSHDSACASA-N	297.376	2.605	0	50	CFAA	
CCOc1ccc(CC(=O)NCc2ccc(OC)cc2)cc1	13327763	ZEKLJZDXRCTQPI-UHFFFAOYSA-N	299.370	2.953	0	50	CFAA	
C[C@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H](C)O1	16667427	HHRGNEDWCSCQKN-AOOOYVTPSA-N	253.729	2.589	0	50	CFAA	
CCCC(CCC)N[C@H](C)c1nnnn1C1CC1	252510749	ZPTCQQNZRYVZPE-SNVBAGLBSA-N	251.378	2.627	0	50	CFAA	
CC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)c1noc2c1CCCC2	230134547	AKYGMBPDMQGNIO-LERXQTSPSA-N	291.347	2.524	0	50	CFAA	
O=C(O)Cc1ccccc1CN1CC[C@@H](c2cccnc2)C1	846236985	NPLPDEFYNWAYBP-QGZVFWFLSA-N	296.370	2.698	0	50	CFAA	
NC(=O)c1cccc(-c2ccnc3c2CCCC3)c1F	864541586	RRPBITQVFYPGTK-UHFFFAOYSA-N	270.307	2.865	0	50	CFAA	
CCc1cc(C(=O)N2CC=C(c3ccccc3)CC2)n(C)n1	1875269704	BXZTYJIGSWGDHW-UHFFFAOYSA-N	295.386	2.912	0	50	CFAA	
c1nc2cnc(N3CC[C@H](CC4CCCC4)C3)[nH]c-2n1	1875294574	JQNHZQAXBBIHBK-GFCCVEGCSA-N	271.368	2.711	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C[C@H]1CCC[C@@H](c2ccccc2)O1	883404569	FLCNHVIXSRNZSA-PMPSAXMXSA-N	289.375	2.846	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cnc1C	893818461	HEOJMWKYQVMXPG-LRDDRELGSA-N	298.342	2.865	0	50	CFAA	
CC[C@H](NC(=O)[C@H]1C[C@H](n2cnnc2)C1)C1CCCCC1	1776005325	CTTUWOWNSYWGQH-KKUMJFAQSA-N	290.411	2.704	0	50	CFAA	
Cc1ccc2oc(C(=O)N3CCC(C)(N)CC3)cc2c1	646992381	IACGNMHMFLOVMW-UHFFFAOYSA-N	272.348	2.695	0	50	CFAA	
CCCc1nnc(N2CCC[C@](CCC)(C(=O)O)C2)s1	91563555	WWLMGAARVHHELN-AWEZNQCLSA-N	297.424	2.962	0	50	CFAA	
O=C(c1cccn1C1CC1)N(CCO)Cc1cccs1	952988173	ONJNNDMVAWSOON-UHFFFAOYSA-N	290.388	2.519	0	50	CFAA	
COCCOc1ccc(-c2nncc(C)c2C)cc1	2100483532	CANHRBWXQRUTLL-UHFFFAOYSA-N	258.321	2.786	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1ccc(F)c2ccccc12	58334	OWKAGTKPPSXIRZ-NSHDSACASA-N	273.307	2.888	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1	60606	JKNZNZPXDDOWOY-OLZOCXBDSA-N	273.332	2.909	0	50	CFAA	
O=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2	280077	MGTJLBBOVQWHLG-UHFFFAOYSA-N	253.257	2.545	0	50	CFAA	in-vitro
O=C(CCc1ccccc1)Nc1ccc2c(c1)OCO2	282902	ARGUDMNMNVCNSC-UHFFFAOYSA-N	269.300	2.987	0	50	CFAA	
CN(C)C[C@H]1CCCC[C@H]1OC(=O)c1ccccc1	392588	OYIQBJVQPZHJHK-HUUCEWRRSA-N	261.365	2.964	0	50	CFAA	
COc1ccccc1NC(=O)C[C@@H]1COc2ccccc2O1	618984	HSGCNPBXFCLBFN-GFCCVEGCSA-N	299.326	2.864	0	50	CFAA	
CO[C@H]1CCCC[C@@H]1NCCc1cccc(F)c1	758202	ATOIFDNGIQBLAA-GJZGRUSLSA-N	251.345	2.915	0	50	CFAA	
CCOCC(=O)Nc1ccc(Br)c(C)c1	2191138	YYPLBXVYNXXHFL-UHFFFAOYSA-N	272.142	2.733	0	50	CFAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1ccncc1	4993038	QHXILWCSNNCPHG-MRXNPFEDSA-N	298.342	2.892	0	50	CFAA	
c1cc(N2CCCCC2)nnc1N1CCCCCC1	6701728	IPYOEFAUMSOFMJ-UHFFFAOYSA-N	260.385	2.847	0	50	CFAA	
c1ccc2c(c1)CC(NCc1cccnc1-n1ccnc1)C2	20912484	TTZLBERCZAIDIJ-UHFFFAOYSA-N	290.370	2.524	0	50	CFAA	
COc1ccc(-n2cccn2)c(-c2nnc3ccccn23)c1	20784287	ALNKEKPYVGUMAA-UHFFFAOYSA-N	291.314	2.591	0	50	CFAA	
CCCCN(C)C[C@@H](O)COc1ccc(Cl)cc1	68048841	MMZLGOCCZMTCCB-CYBMUJFWSA-N	271.788	2.812	0	50	CFAA	
CC(C)(C(=O)NC[C@H](O)c1ccccc1)c1ccc(O)cc1	253419953	DTKGJAOUCKWVGF-INIZCTEOSA-N	299.370	2.520	0	50	CFAA	
Cc1nc(C(C)C)cc(N(C)CCc2ccncc2)n1	65527886	IPSDKDROZFEAMK-UHFFFAOYSA-N	270.380	2.982	0	50	CFAA	
CC(C)c1ccoc1C(=O)N1CCOCC2(CC2)C1	328586741	UKOIULQDPMTEJQ-UHFFFAOYSA-N	263.337	2.656	0	50	CFAA	
CCc1ncc(S(=O)(=O)N2CCCC[C@H](C)C2)s1	331601212	HOBHJMPWJPIFBS-JTQLQIEISA-N	288.438	2.516	0	50	CFAA	
Cc1nnc(CN2CCCC[C@@H]2CCN2CCCC2)s1	72462852	CXEQBOBLOIHLMK-CQSZACIVSA-N	294.468	2.687	0	50	CFAA	
Cc1cc(NCc2ccc(O)cc2)n2nc(C)cc2n1	72472809	CQYOLIWLBJMALE-UHFFFAOYSA-N	268.320	2.664	0	50	CFAA	
CC(C)(O)[C@H]1CCCN1C(=O)Cc1ccc(F)cc1Cl	123973598	CIMLYXMZXYHQFJ-CYBMUJFWSA-N	299.773	2.784	0	50	CFAA	
O=C(OCc1cccc2cn[nH]c12)c1cccc2cn[nH]c12	124529217	WBOPYFDCKXTAPP-UHFFFAOYSA-N	292.298	2.796	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)c1ccc(F)c(CSC)c1	237124710	CSRFADHFGYAULI-ZDUSSCGKSA-N	296.411	2.513	0	50	CFAA	
CCN1CC[C@@H](CN(C)Cc2cccc3cc[nH]c23)C1	215893872	QAOAHNSIJLNRCB-AWEZNQCLSA-N	271.408	2.942	0	50	CFAA	
CCN1CCC[C@H](N2CCC[C@H](CCCOC)C2)C1	42437811	NPFJQSFDXRVZQX-CVEARBPZSA-N	268.445	2.609	0	50	CFAA	
Cc1nc(NCc2cccc(-c3cccnc3)c2)n(C)n1	162412565	NMOOGDBYAUSPML-UHFFFAOYSA-N	279.347	2.798	0	50	CFAA	
COc1ccc2cc(-c3nc([C@@H]4CCOC4)no3)n(C)c2c1	96150250	PPIITIUXYUNFFO-LLVKDONJSA-N	299.330	2.741	0	50	CFAA	
CC(C)COc1cccc(-c2cnn([C@H](C)C(N)=O)c2)c1	96132043	UVXIWEDNSADVJW-GFCCVEGCSA-N	287.363	2.631	0	50	CFAA	
Cc1nc(C(=O)NC(C)(C)Cc2ccc(O)cc2)cs1	96166744	PCYZIQCISZEICS-UHFFFAOYSA-N	290.388	2.908	0	50	CFAA	
CCC[C@@](C)(O)C(=O)Nc1nc(-c2ccc[nH]2)cs1	180666396	WWFFBLUFSOPZAS-CYBMUJFWSA-N	279.365	2.628	0	50	CFAA	
c1ncc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)s1	299739422	OFTVKJARSXPPEB-GFCCVEGCSA-N	288.420	2.665	0	50	CFAA	
CC[C@@H](C)Cc1nc(CCc2cccnc2)n(C)n1	584892096	HJVVTQAHSJSOJG-GFCCVEGCSA-N	258.369	2.584	0	50	CFAA	
CCOC(=O)[C@]1(C)CC(C)(C)C(=O)N1C(=O)OC(C)(C)C	66055155	XFEXPUYIPCIZCE-HNNXBMFYSA-N	299.367	2.502	0	50	CFAA	in-vitro
COC[C@@H]1CCC[C@@H]1NC(=O)c1ccc(Cl)cc1OC	1565514881	DUZGNQVXRJGHJH-GWCFXTLKSA-N	297.782	2.894	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H]2NC(=O)N[C@H]1CCO[C@H](C)C1	271244309	IYDCHJBAKZGLBJ-INWMFGNUSA-N	288.391	2.849	0	50	CFAA	
CCCCc1nc(CN(C)CC[C@@H](C)O)c(Cl)[nH]1	170607069	OASYBFTWVFSBGA-SNVBAGLBSA-N	273.808	2.608	0	50	CFAA	
CO[C@H]1CCC[C@H](CC(=O)Nc2ccc(C(C)=O)cn2)C1	280301709	IYMMUEXOYYQMBL-JSGCOSHPSA-N	290.363	2.818	0	50	CFAA	
C[C@@H](Cc1ccc(NC(=O)c2cccn2C)cc1)C(=O)O	191386525	CWVOEYYDYQJUSE-NSHDSACASA-N	286.331	2.541	0	50	CFAA	
Cc1ccc(CN[C@H](c2cnn(C)c2)C2(CO)CCC2)cc1	660605135	SNBGKLQDSJVJPW-QGZVFWFLSA-N	299.418	2.722	0	50	CFAA	
Fc1cccc(F)c1CN1CCC(c2nnco2)CC1	583651535	ORDGKFVTHCNKTO-UHFFFAOYSA-N	279.290	2.727	0	50	CFAA	
CC[C@@H](C(=O)N[C@@](C)(CC)CC(=O)O)c1ccccc1	790472791	QJTAUAOOIWDCOM-CJNGLKHVSA-N	277.364	2.940	0	50	CFAA	
COc1ccccc1CCN[C@H]1CCCC[C@H]1OC	248053	UCPUZQNWLLHCMH-GOEBONIOSA-N	263.381	2.785	0	50	CFAA	
COc1ccc(CN[C@H]2CCCC[C@H]2O)c(Cl)c1OC	110823036	OOTZMUBUJFVREM-NWDGAFQWSA-N	299.798	2.750	0	50	CFAA	
CNC(=O)CCN(C)c1nc2cc(C(C)(C)C)ccc2o1	1857675192	NJDONHXEYHMYOP-UHFFFAOYSA-N	289.379	2.698	0	50	CFAA	
CC1=NO[C@H](C(=O)Nc2onc(C)c2-c2ccccc2)C1	1529152312	SEMQHZKUTCPPTC-LBPRGKRZSA-N	285.303	2.753	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cc(CC(C)C)on1	1529158962	LAMYMXUCEILZSO-UHFFFAOYSA-N	277.324	2.984	0	50	CFAA	
COc1ccccc1NCn1nnc2ccccc21	97538	YOTSBCWRLGXEHW-UHFFFAOYSA-N	254.293	2.510	0	50	CFAA	
CCOC(=O)N1CCC(N[C@@H]2CCCC[C@H]2C)CC1	757777	AGBGGHRFDZPEFJ-TZMCWYRMSA-N	268.401	2.776	0	50	CFAA	
O=C(CC1=CCCCC1)NC[C@@H]1CCC[C@H](O)C1	122571660	DAKZLAHTTZCSCC-KGLIPLIRSA-N	251.370	2.544	0	50	CFAA	
Nc1cc(OC(F)(F)F)ccc1Br	16158249	MMRYEBVMIOYMIF-UHFFFAOYSA-N	256.021	2.930	0	50	CFAA	in-vitro
Cc1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cs1	4750486	OKYSZNZOQBAIMS-UHFFFAOYSA-N	275.329	2.936	0	50	CFAA	
CSc1ccc(CN2CCO[C@H](CCN(C)C)C2)cc1	11996638	KEOAWLUEGHQKPG-OAHLLOKOSA-N	294.464	2.561	0	50	CFAA	
Cc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1	12340834	OYOJHBNXUFZLRS-XNTDXEJSSA-N	292.363	2.765	0	50	CFAA	
CCc1nc2c(c(C)c(C)n2CCN(C)C)c(N)c1C	12407395	OCJOJBPBFDAASQ-UHFFFAOYSA-N	274.412	2.668	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)Cc1ccccc1Cl	16578618	WYEUKSUYGXFEDZ-VIFPVBQESA-N	261.774	2.558	0	50	CFAA	
O=[N+]([O-])c1cccc2c(Br)cncc12	165117532	KPCPLMDZUBRAKV-UHFFFAOYSA-N	253.055	2.906	0	50	CFAA	
O[C@H]1CNCC[C@@H]1n1ccnc1-c1cc2ccccc2s1	1857728438	BKULCOWKWBXBDA-STQMWFEESA-N	299.399	2.660	0	50	CFAA	
Cc1ccc(C(=O)OCc2nncn2C2CC2)c(Cl)c1	225423612	LSVCCOKYZFOAFK-UHFFFAOYSA-N	291.738	2.932	0	50	CFAA	
COC(=O)c1c(SC[C@H](C)CC(C)C)nc(=O)[nH]c1C	225570150	FNLFWQLSDQGZSI-SECBINFHSA-N	298.408	2.639	0	50	CFAA	
CC(C)[C@@H]1C[C@@H](Nc2nccc(-c3cnccn3)n2)CCO1	333554611	NBYAKRTYIPBXCN-WFASDCNBSA-N	299.378	2.549	0	50	CFAA	
Cc1cccc(-n2nnc(C(=O)NC(C)C)c2C(C)C)c1	16649796	VQSMQHQRCXLYGB-UHFFFAOYSA-N	286.379	2.837	0	50	CFAA	
Cc1ccc([C@H]2CCC[C@@H]2N(C)S(C)(=O)=O)cc1	253426317	DUASWZZTEDIHOH-KGLIPLIRSA-N	267.394	2.523	0	50	CFAA	
CCc1nc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)co1	570118888	QFZGCZWNFZTYCW-JOCQHMNTSA-N	270.332	2.913	0	50	CFAA	
O=C(CCc1cscn1)N1CCCC[C@@H]1c1ncc[nH]1	263789655	WZIZMVGOHGWUJM-GFCCVEGCSA-N	290.392	2.553	0	50	CFAA	
O=C(N[C@H]1CCc2nc[nH]c2C1)c1ccccc1C1CCC1	934992234	YVQVMXMZEAWCOC-ZDUSSCGKSA-N	295.386	2.965	0	50	CFAA	
Cc1nc2cccc(-c3noc([C@@](C)(O)C4CC4)n3)c2[nH]1	842505324	XTNPOVQSPOWQPG-HNNXBMFYSA-N	284.319	2.539	0	50	CFAA	
C[C@H]1CN=C(NC(=O)[C@@H]2Cc3ccc(Cl)cc32)S1	868968583	CDTHKDGAUBKWFK-WRWORJQWSA-N	280.780	2.587	0	50	CFAA	
CC1CCN(C(=O)Cn2cnc(-c3ccccc3)c2)CC1	952881917	HTJNFTKUECKBMU-UHFFFAOYSA-N	283.375	2.809	0	50	CFAA	
C[C@H](N[C@H](C)C[C@H]1CCCCN1C)c1cccnc1	1875275033	QPBFWQBXWLRSSM-IJEWVQPXSA-N	261.413	2.995	0	50	CFAA	
Cc1nn(-c2ccccc2)cc1CN[C@H](C)c1cnc[nH]1	1875285521	PQLGQQRMNIRBRY-CYBMUJFWSA-N	281.363	2.755	0	50	CFAA	
CC(C)C[N@@]1C[C@@H]1COc1cccc2c1OCCC2	1875379432	QFMNRFVSFQSJRV-PBHICJAKSA-N	261.365	2.731	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2cn(CC3CC3)nc2C1	1875313020	GDURKVKIYKJHND-UHFFFAOYSA-N	263.341	2.544	0	50	CFAA	
CCN(C(=O)N1CCCC1)c1cc(Cl)ccn1	1875379333	QFAXSFBFOYKRRT-UHFFFAOYSA-N	253.733	2.777	0	50	CFAA	
c1ccc(-c2cc(CN3CCSCC3)on2)cc1	47987456	SBACALGJUGOQTM-UHFFFAOYSA-N	260.362	2.890	0	50	CFAA	
C[C@H](F)c1ccc(C(=O)N[C@H](C)c2cc[nH]n2)cc1	2325790121	OUKRSULYNQOVMM-VHSXEESVSA-N	261.300	2.931	0	50	CFAA	
CCN(CC)S(=O)(=O)c1c(C)cc(C)cc1C	29550	MQYGYHAINHTXJH-UHFFFAOYSA-N	255.383	2.642	0	50	CFAA	
NC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1	441251	PHTANEZCZKUQCM-UHFFFAOYSA-N	279.148	2.744	0	50	CFAA	aggregator
COc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1	460296	OKUZECXZVOWERT-UHFFFAOYSA-N	285.343	2.733	0	50	CFAA	
COc1nc(SC)nc2sc3c(c12)CCC3	477106	OTRFYJKQAVJCPC-UHFFFAOYSA-N	252.364	2.911	0	50	CFAA	
C[C@@H](NC(=S)NC1CCCCC1)c1ccncc1	610973	XOVXEUSYPNBRRV-LLVKDONJSA-N	263.410	2.939	0	50	CFAA	
COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2)cc1	859664	YWZVCRCXCSGGLR-LBPRGKRZSA-N	299.326	2.879	0	50	CFAA	
O=S(=O)(c1ccccc1)c1ccc(SCCO)cc1	1749559	ISBXVUXASHYLJI-UHFFFAOYSA-N	294.397	2.604	0	50	CFAA	
CCCc1nc(C)cc(-c2ccc(CCN)cc2)n1	2356151014	MPEWTZFVVQRBFA-UHFFFAOYSA-N	255.365	2.906	0	50	CFAA	
CC(=O)c1ccc(Nc2ccc(C(=O)N(C)C)cn2)cc1	2356158435	KHKFGDJEWSICAA-UHFFFAOYSA-N	283.331	2.730	0	50	CFAA	
COc1cccc(OC)c1OCCNCc1ccccc1	2522376	UHCZGEARJQQIHS-UHFFFAOYSA-N	287.359	2.872	0	50	CFAA	
N[C@H](CCCCCCCC(=O)O)CCCCC(=O)O	4956319	XPWJWCMCGYNVCH-GFCCVEGCSA-N	273.373	2.774	0	50	CFAA	
Cc1ccc(OCC(=O)n2nc(C)c(C)c2C)cc1	10155543	QTIPXFIWOUJMNL-UHFFFAOYSA-N	258.321	2.836	0	50	CFAA	
Cc1cccc(CNS(=O)(=O)Cc2ccccc2)c1	10448386	LSJZZPUSUHRXPG-UHFFFAOYSA-N	275.373	2.615	0	50	CFAA	
O=C(O)c1cccc(C(=O)Nc2cccc3[nH]ccc23)n1	225482594	UHLNZJVXOYRLHT-UHFFFAOYSA-N	281.271	2.513	0	50	CFAA	
COc1ccc(C(=O)NC2Cc3ccccc3C2)cc1	9483054	CUULLFQQLPHFHL-UHFFFAOYSA-N	267.328	2.592	0	50	CFAA	
CCOc1cccc(OCCN2C[C@@H](C)O[C@H](C)C2)c1	20167153	VTFLDLXTNUOBCF-ZIAGYGMSSA-N	279.380	2.573	0	50	CFAA	
C[C@@H](O)c1nc2cc(-n3ncc4ccccc43)ccc2[nH]1	67856444	QSUWIIYPHVYDPY-SNVBAGLBSA-N	278.315	2.955	0	50	CFAA	
Cc1oncc1C(=O)N[C@@H](C)c1ccccc1-n1cccn1	20638146	UFRISQVPAVYJNA-NSHDSACASA-N	296.330	2.660	0	50	CFAA	
COc1ccc2[nH]c(CN[C@H](C)Cn3ccnc3)cc2c1	67541799	YPUREYZAULHRBO-GFCCVEGCSA-N	284.363	2.551	0	50	CFAA	
CCOCc1cccc(NC(=O)[C@@H]2CCN(C)[C@H]2C)c1	252484065	FNJWJLRCEIWMIQ-SWLSCSKDSA-N	276.380	2.502	0	50	CFAA	
Cc1ccnc(N2CCCN(c3ccccc3)CC2)n1	122662615	SPHHXBHNVCOWTB-UHFFFAOYSA-N	268.364	2.502	0	50	CFAA	
Cc1ccc(-c2ccnc(NCC(C)(C)CO)n2)c(C)n1	71730635	XJDBLCFDHZVECY-UHFFFAOYSA-N	286.379	2.586	0	50	CFAA	
CC(C)(O)C(=O)N1CC[C@@H](Cc2ccc(C(F)F)cc2)C1	328587592	CNOLETCYLYEUAY-LBPRGKRZSA-N	297.345	2.786	0	50	CFAA	
CCO[C@H]1C[C@H](N=c2[nH]nc(C3CC3)o2)C12CCCCC2	329342609	BDYZEEMNJZWBET-STQMWFEESA-N	291.395	2.909	0	50	CFAA	
CC[C@H](NC(=O)C1CCN(C)CC1)c1ccccc1	72117490	NXZBPAZUOCLLNA-HNNXBMFYSA-N	260.381	2.596	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@H](Cc3ccccc3)[C@H]2C)nn1	334588278	UYEOTULBUZXBNC-GDBMZVCRSA-N	295.386	2.878	0	50	CFAA	
c1ccc2nn([C@H]3CCN(Cc4cncs4)C3)cc2c1	371579217	IRUNDKBMIQJOOV-ZDUSSCGKSA-N	284.388	2.940	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)c1[nH]ccc1C1CC1	457537706	SAFXECBOQDTBLG-UHFFFAOYSA-N	272.352	2.997	0	50	CFAA	
Cc1ncoc1C(=O)N1CCC[C@@H](CC(F)(F)F)C1	335491381	LIHGEPFQWZUPSQ-VIFPVBQESA-N	276.258	2.788	0	50	CFAA	
COCC1(NS(=O)(=O)c2ccccc2C(C)C)CCC1	341091486	LMSASJXGQGEBIE-UHFFFAOYSA-N	297.420	2.657	0	50	CFAA	
CCCCc1cc(NC(=O)c2cncc(C)c2)[nH]n1	175772803	ZLHJOSSFTYZOTR-UHFFFAOYSA-N	258.325	2.708	0	50	CFAA	
CO[C@@H]1C[C@@H](N(C)Cc2ccc(C(=O)O)cc2)C12CCC2	263364290	VNZBVRVWWDDADA-HUUCEWRRSA-N	289.375	2.774	0	50	CFAA	
O=C(Nc1ccc(-c2ccccn2)cc1)[C@H]1CCOC1	290600603	DKXCXRYIXAIVLR-ZDUSSCGKSA-N	268.316	2.724	0	50	CFAA	
CCOc1ccccc1CNS(=O)(=O)c1ccccc1	44842520	CCUHRURKAFOBDE-UHFFFAOYSA-N	291.372	2.564	0	50	CFAA	
CN(Cc1ccccc1Cl)C(=O)NC[C@@H]1CCCOC1	48858571	GLTIRAQDLVIXRD-LBPRGKRZSA-N	296.798	2.908	0	50	CFAA	
COc1cccc(CCCN(C)C[C@@H]2CCOC2)c1	178342923	LIDYNCJSEJMVEA-HNNXBMFYSA-N	263.381	2.596	0	50	CFAA	
COC(=O)c1ccnc(Sc2ccc(N)cc2)c1	83251941	KYCVAQMLDGJEBK-UHFFFAOYSA-N	260.318	2.602	0	50	CFAA	
O=C(c1ncoc1C1CC1)N1CCC2(CCOCC2)CC1	294555936	FPOBZTWKCNLBAE-UHFFFAOYSA-N	290.363	2.585	0	50	CFAA	
Cc1ccc(C)c(CNC(=O)CCc2c(C)n[nH]c2C)c1	96164816	RMWZYAQETCEUKU-UHFFFAOYSA-N	285.391	2.892	0	50	CFAA	
CSC[C@@H](C)NC(=O)N[C@H](C)c1ccsc1	619758721	BRWBAZYDSNVWDG-RKDXNWHRSA-N	258.412	2.860	0	50	CFAA	
CN1CCCC[C@@H]1CCc1ccc(S(C)(=O)=O)cc1	91644108	PGTGAOAQNDOFNR-CQSZACIVSA-N	281.421	2.507	0	50	CFAA	
COc1ccc(CN2CCN3CCC[C@H]3[C@H]2C)cc1C	247944858	WDDAKVWJJVGPSO-ZBFHGGJFSA-N	274.408	2.672	0	50	CFAA	
O=C(c1ccccc1Oc1ccccc1)N1CC(CO)C1	184209077	FOXNQZCKYHUVAT-UHFFFAOYSA-N	283.327	2.543	0	50	CFAA	
CCc1nn2c(c1C(=O)NC1CC1)N[C@@H](c1ccccc1)C2	263615765	FDHKUCWJJSXGBF-CQSZACIVSA-N	296.374	2.505	0	50	CFAA	
C[C@@H](CCO)NCc1nc2cc(C(C)(C)C)ccc2o1	534637041	DXDZGIRVDVTOHY-NSHDSACASA-N	276.380	2.986	0	50	CFAA	
CCN(C(=O)c1cnc2cnn(C)c2c1)C1CCCCC1	1940196960	HURLJJOKENOJAS-UHFFFAOYSA-N	286.379	2.763	0	50	CFAA	
CC[C@@H](NC(=O)c1[nH]nc(C)c1Cl)c1cc(C)ccn1	299768713	LYKCJXNMWYADGT-SNVBAGLBSA-N	292.770	2.956	0	50	CFAA	
Cc1ncc(C)c(N(C)Cc2ccc(CN(C)C)cc2)n1	670466124	SWDBDHQLWAEAGQ-UHFFFAOYSA-N	284.407	2.791	0	50	CFAA	
COC(OC)c1ccc2cc(C(F)(F)F)cnc2n1	66054307	ADUYRXAVXAAYSV-UHFFFAOYSA-N	272.226	2.940	0	50	CFAA	in-vitro
Cc1ocnc1C(=O)N(C)C[C@@H]1CCN(c2ccccc2)C1	952964039	KSYIECYTOIACPA-AWEZNQCLSA-N	299.374	2.582	0	50	CFAA	
FC(F)c1nnc2ccc(N[C@@H]3C[C@H]4CC[C@H]3C4)nn12	269047714	PHGFPQILCHVYAG-XHNCKOQMSA-N	279.294	2.662	0	50	CFAA	
CC(C)Oc1cccc(CN2CCO[C@@H](C(F)F)C2)c1	585080207	IENPVQZGIQPLEF-CQSZACIVSA-N	285.334	2.940	0	50	CFAA	
Cn1ccnc1NC(=O)c1ccc([C@@H]2CCCO2)s1	1506409917	VFAQZAIPDFSNNO-VIFPVBQESA-N	277.349	2.585	0	50	CFAA	
CCN(Cc1nc(C(C)C)no1)Cc1scnc1C	1704278260	GXUACDNYCWXOHW-UHFFFAOYSA-N	280.397	2.980	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2)CC1	19045929	WMPYUXJWLYVDFI-UHFFFAOYSA-N	280.343	2.883	0	50	CFAA	
Cc1cccc(-c2nccn2C[C@@H]2CCCCO2)n1	1875243624	PGSWGCBOVPCJPV-ZDUSSCGKSA-N	257.337	2.823	0	50	CFAA	
CCC(C)(C)OC[C@H](O)CN1C[C@@H](C)C[C@H](C)C1	8844686	VYRKPHWIIBNPNU-MELADBBJSA-N	257.418	2.530	0	50	CFAA	
NCc1nnc(N2CCCC[C@@H]2CCc2ccccc2)o1	1772702325	FXHZCLBJNLHMDG-CQSZACIVSA-N	286.379	2.520	0	50	CFAA	
Cc1cc(-c2nccn2Cc2cccn3nccc23)on1	1775980569	ZYKOSNLJPTUPET-UHFFFAOYSA-N	279.303	2.543	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)CCc1cc(Cl)no1)C2	1772806781	DXBBUFCVKORTDC-NOZJJQNGSA-N	268.744	2.519	0	50	CFAA	
Cc1cccc(CN2CCN(C(=O)c3ccccc3)CC2)c1	19235025	VWIURBCNVSLNCU-UHFFFAOYSA-N	294.398	2.953	0	50	CFAA	
CC[C@@H](O)CNc1ccc(-c2nc(CC(C)C)no2)cn1	19742499	DUDBLVAUBMXFRG-GFCCVEGCSA-N	290.367	2.513	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@@H]1C[C@@]1(F)c1ccccc1	336278541	NAVTXMLJWVCOLM-SWLSCSKDSA-N	273.311	2.850	0	50	CFAA	
Cc1ccc(-c2nccn2C[C@@H]2CCCCCN2)cn1	1875246844	BRAIVKCMEFIGAE-HNNXBMFYSA-N	270.380	2.786	0	50	CFAA	
O=C(N=c1cc(-c2ccc(F)cc2)[nH][nH]1)[C@@H]1CC=CCC1	1875250790	HSSIOMXFZRCLLQ-GFCCVEGCSA-N	285.322	2.933	0	50	CFAA	
Cc1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1	368910	CWIXEQQMHAVSJF-JTQLQIEISA-N	262.334	2.722	0	50	CFAA	
Cc1ccc(N(C)C(=O)c2ccc(CN)o2)cc1C	843396418	DNESNHQZJKMBAR-UHFFFAOYSA-N	258.321	2.632	0	50	CFAA	
CCC(=O)NCc1nc([C@H](c2ccccc2)C2CC2)no1	1875291092	NIKBKTQCBMHNIE-OAHLLOKOSA-N	285.347	2.638	0	50	CFAA	
CSc1ccccc1C[C@@H](C)NC(=O)/C=C/CN(C)C	1875377011	PQDKMBLNFSXWLU-UTSBKAFOSA-N	292.448	2.574	0	50	CFAA	
C=CC(=O)Nc1cc(C(F)(F)F)cc(OCC)n1	1776006356	VDGBWVNTLBSWNQ-UHFFFAOYSA-N	260.215	2.624	0	50	CFAA	
O=C(O)c1cccc(N[C@@H]2CCC[C@@H]2Cc2ccccn2)n1	1776007386	USONEOUGGNIFBM-TZMCWYRMSA-N	297.358	2.998	0	50	CFAA	
CCc1onc(C)c1C[S@](=O)c1ncccc1Cl	899277723	OYLXNSCRGGHEAB-SFHVURJKSA-N	284.768	2.902	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)co1	130654620	ILBZJNZLLKFFJJ-KFWWJZLASA-N	277.364	2.744	0	50	CFAA	
Cc1[nH]c(C(=O)O)c(C)c1C(=O)N[C@@H](C)c1cccs1	161178175	KGZBMPZMEUEXEA-QMMMGPOBSA-N	292.360	2.882	0	50	CFAA	
Cc1ccccc1C[C@@H](CO)CN[C@@H](C)Cc1ccccn1	2325763222	WBKVMVKDOBEVGR-DLBZAZTESA-N	298.430	2.762	0	50	CFAA	
CCCNC(=O)N[C@H](C)Cc1c[nH]c2ccc(F)cc12	2325768424	UZKSJMRVVXQKGV-SNVBAGLBSA-N	277.343	2.947	0	50	CFAA	
O=C(Nc1cnn2cccnc12)[C@H]1CC[C@H]1c1ccccc1	2325818708	SVDQYJNJRHASOR-KBPBESRZSA-N	292.342	2.862	0	50	CFAA	
Cn1nc(-c2ccccc2)cc1-c1cncc2nc(O)[nH]c12	2325854142	PQBCBJLWFRFNPD-UHFFFAOYSA-N	291.314	2.731	0	50	CFAA	
C[C@H](N=c1nnc2ccccc2[nH]1)c1cc2cnccc2o1	2325865461	CZAJTLKHYYYHDM-JTQLQIEISA-N	291.314	2.761	0	50	CFAA	
COc1cc2c(cc1O)CCN(C(=O)c1ccco1)[C@@H]2C	453415	NTNZHZPNDRLUBD-SNVBAGLBSA-N	287.315	2.753	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccon1	1053285	YCOSRCWWAOHKIM-UHFFFAOYSA-N	269.260	2.890	0	50	CFAA	
CC(C)NC[C@@H](O)COc1ccc2ccccc2c1	2451113	PIANUSMCKHEMFQ-OAHLLOKOSA-N	259.349	2.578	0	50	CFAA	
CCCC(CCC)(NC(=O)OC(C)(C)C)C(=O)O	2509835	GMRIQSNBJUTETD-UHFFFAOYSA-N	259.346	2.935	0	50	CFAA	
C[C@H](NC(=O)C(=O)Nc1ccccc1)c1ccccc1	2962625	KXUYUSTYIZYVEK-LBPRGKRZSA-N	268.316	2.503	0	50	CFAA	
CCCCc1c(C)sc2nc(C)n3nnnc3c12	3230033	PWUZCHSVLCWSPR-UHFFFAOYSA-N	261.354	2.693	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)c1	4975687	ZEKYDNUAGNTWGC-ZDUSSCGKSA-N	288.391	2.889	0	50	CFAA	
Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1	6531058	SEZPRMPVJMVCBV-UHFFFAOYSA-N	272.373	2.859	0	50	CFAA	aggregator,in-vitro
Clc1ccc([C@@H]2NCCc3nc[nH]c32)c(Cl)c1	8733377	QCZQZNFHJQAOJR-NSHDSACASA-N	268.147	2.952	0	50	CFAA	
C[C@H](NS(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2	101707334	LLOKTZVCQBGMFV-ABHRYQDASA-N	279.405	2.790	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN(C)CCc1ccccc1	51404524	WENQOTYRIXSCAK-GOSISDBHSA-N	299.414	2.909	0	50	CFAA	
COCc1ccccc1/C=C(\C)CN1CCC(O)CC1	350278017	JNWNWBQYNYOEOU-SDNWHVSQSA-N	275.392	2.693	0	50	CFAA	
Cc1ccc(C)c(N2CCN(C3CCN(C)CC3)CC2)c1	23282864	CMGQOEMGDYKWBL-UHFFFAOYSA-N	287.451	2.520	0	50	CFAA	
OC1(C2CCCCC2)CC(c2nc(-c3cocn3)no2)C1	351109268	UTAZJXQKUFQNAX-UHFFFAOYSA-N	289.335	2.913	0	50	CFAA	
Fc1cccc(-c2noc(CCN3CCCCC3)n2)c1	20601105	NIKCXDOCXPUEMV-UHFFFAOYSA-N	275.327	2.904	0	50	CFAA	
O=C(NCc1cccnc1)c1ccc(Cl)s1	377348	RFGIUIHWZMHXLR-UHFFFAOYSA-N	252.726	2.727	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2cncc(C(N)=O)c2)cc1	67714581	QGVJAJIJDXQEEL-NSHDSACASA-N	270.332	2.945	0	50	CFAA	
COC(=O)c1nc(Cl)c(Br)cc1Cl	217049447	MAISURFCXQJBHB-UHFFFAOYSA-N	284.924	2.938	0	50	CFAA	
CC(C)(C)CN1CCN(Cc2ccccc2)[C@H](CCO)C1	39515385	LWNDAQZDNQTWFT-QGZVFWFLSA-N	290.451	2.601	0	50	CFAA	
COc1cccc(Cl)c1Cn1ccsc1=O	328591280	DZLGSFAUHGGBHI-UHFFFAOYSA-N	255.726	2.620	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1	238074701	OUOOKASSOMMUTF-AGIUHOORSA-N	293.750	2.519	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@H]2CC[C@H](N)C2)C1	262649488	UAZAJEGNUUXKDT-JONQDZQNSA-N	286.419	2.827	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CCNC[C@H]1C	125275700	SGQWBJFSAMQYCH-SNVBAGLBSA-N	293.436	2.543	0	50	CFAA	
C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1Cc1ccccc1	158074468	SURDROQTWMXIDT-KBXCAEBGSA-N	294.398	2.702	0	50	CFAA	
CCc1nc(CN2CC[C@@]3(CCCOC3)C2)cs1	375294565	BSDRFXJEPXLESJ-AWEZNQCLSA-N	266.410	2.708	0	50	CFAA	
CC(C)Cc1ccc(CN(C)C[C@@H]2CC(=O)N(C)C2)cc1	216292656	MIJCFSUOKIXILJ-KRWDZBQOSA-N	288.435	2.795	0	50	CFAA	
Cc1cnn([C@H]2CCN(C(=O)C34CCC(CC3)C4)C2)c1	336019489	TXTKQVBQXCAIBS-BBBYJDLNSA-N	273.380	2.545	0	50	CFAA	
CCn1cc([C@H](C)NC(=O)c2cc[nH]c2C2CCC2)cn1	456738395	SDFDKUQLYHIZSB-NSHDSACASA-N	286.379	2.990	0	50	CFAA	
CN(CN1C(=O)SC(C)(C)C1=O)C(C1CC1)C1CC1	132517577	QRYMVLDPZHEAFA-UHFFFAOYSA-N	282.409	2.538	0	50	CFAA	
OC[C@@H]1CCC[C@H]1N[C@@H]1CCSc2ccccc21	224127940	KPQVKDYAVRSKFE-IACUBPJLSA-N	263.406	2.974	0	50	CFAA	
CC(C)C[C@H]1CC(=O)N(CCCc2cccnc2)C1	95519902	SRICHSDEXYNUAG-HNNXBMFYSA-N	260.381	2.909	0	50	CFAA	
COc1cc(Cl)cc(C(=O)NCc2c(C)noc2C)c1	292658423	PQPDBLOTEKBRRR-UHFFFAOYSA-N	294.738	2.883	0	50	CFAA	
COc1ccc2nc(NC[C@@H]3CCCO3)c(C)nc2c1	292926148	ZTASDFJLNLMMQX-LBPRGKRZSA-N	273.336	2.538	0	50	CFAA	
Cc1cc(C)c2c(NC[C@H]3CCCCN3C)ncnc2n1	95357973	SQODOFXJZWSWHG-CYBMUJFWSA-N	285.395	2.538	0	50	CFAA	
Cc1cccc([C@H](CNC(=O)OC(C)(C)C)C(=O)O)c1	235808981	KSIXJRIIDDYQTG-LBPRGKRZSA-N	279.336	2.688	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)[C@H]1C	246356983	KPODUTRDRLMWFN-VLJOUNFMSA-N	251.395	2.551	0	50	CFAA	
CO[C@H]1CCN(C(=O)c2cnc3cnccc3c2)CC1(C)C	296338166	ZXGYVXHNQXLXRR-HNNXBMFYSA-N	299.374	2.517	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]2(CC[C@H](O)C2)C1	606301577	MMBMNROEWAATPC-FZMZJTMJSA-N	255.358	2.549	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2)n(C2Cc3ccccc3C2)n1	825291952	BTYQCVZZGDJYNE-INIZCTEOSA-N	282.391	2.741	0	50	CFAA	
COc1cc(C(=O)N[C@H](C)C2=CCCCC2)ccn1	824852003	MYNUCISRCUMRKG-LLVKDONJSA-N	260.337	2.709	0	50	CFAA	
COc1ccc2ncn([C@@H](C)c3ncccc3C)c(=O)c2c1	584886736	YMOOIZTVCGHVDD-LBPRGKRZSA-N	295.342	2.718	0	50	CFAA	
COCc1nc([C@@H]2CCOC2)n(-c2cccc(C)c2C)n1	670458634	GRQDFQORFWFRNQ-CYBMUJFWSA-N	287.363	2.534	0	50	CFAA	
Cc1onc(-c2ccc(Br)nc2)c1C(=O)O	675058144	WVGBRUKLYWWHDI-UHFFFAOYSA-N	283.081	2.506	0	50	CFAA	
COc1cccc(CN[C@H]2COc3ccccc3C2)c1F	192675060	OMASETVCEJCKKL-CQSZACIVSA-N	287.334	2.928	0	50	CFAA	
C[C@H](c1cc2ccccc2o1)N(C)CCc1cnn[nH]1	659809948	IRGGFESHGLPYNN-LLVKDONJSA-N	270.336	2.786	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@@H](C)c2cncnc2C)C12CCC2	581498555	BZVWQWOZTLVPJT-AEGPPILISA-N	275.396	2.783	0	50	CFAA	
COc1nc2ccccc2cc1-c1nccnc1OC	1875247897	SXQGKCHQZPZWBH-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
O=C(c1ccsc1)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2	219919777	SYBALMUYSVXRGT-ZFWWWQNUSA-N	290.432	2.695	0	50	CFAA	
COC(=O)c1cc(F)c(F)cc1Br	16159238	ZCGAVEFBZYWYJW-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
COCC[C@H]1CCCCN(C(=O)CC2(O)CCCCC2)C1	368630673	GBZRFYRYFACDCY-OAHLLOKOSA-N	297.439	2.737	0	50	CFAA	
CC(C)n1nccc1C=Cc1ncc(C(=O)O)s1	1857532244	GAKBYHDBVBENRL-UHFFFAOYSA-N	263.322	2.789	0	50	CFAA	
c1cn(-c2ccc3sncc3c2)c(-c2cnc[nH]2)n1	1857704039	BAJDZRDNPKJEJK-UHFFFAOYSA-N	267.317	2.872	0	50	CFAA	
CC(C)Oc1ccc(Cc2c(O)nc(S)nc2O)cc1	5563419	BTQLLBGHDBVDII-UHFFFAOYSA-N	292.360	2.555	0	50	CFAA	
Cn1nccc1C(=O)N1CCC[C@@H](CCc2ccccc2)C1	11841828	LVPDPNGSPAMDRG-INIZCTEOSA-N	297.402	2.905	0	50	CFAA	
COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1	12368473	ZGLJWRFLQYAIRP-PTNGSMBKSA-N	297.310	2.551	0	50	CFAA	biogenic
Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1ccccc1	16652574	ATYDOXIKTSTYDJ-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@H]2CC[C@H](CN)C2)cc1C	335033225	PNHUQPGHNYVXQX-RYUDHWBXSA-N	280.799	2.814	0	50	CFAA	
CCCC[C@@H]1CN(C(=O)c2cnoc2C)C[C@H](C2CC2)O1	1875248596	ZOUKKGCOICTPMQ-UKRRQHHQSA-N	292.379	2.793	0	50	CFAA	
c1ccc2c(c1)CC(NCc1ccc3c(c1)OCO3)C2	757006	HGRMKMHKMTWXJY-UHFFFAOYSA-N	267.328	2.672	0	50	CFAA	
CCc1cccc(C)c1NS(=O)(=O)C[C@H]1CCCCO1	110095901	IHNUCBWEIIFSDX-CQSZACIVSA-N	297.420	2.868	0	50	CFAA	
CC12CC3(C)CC(C)(C1)CC(C(=O)N1CC(CO)C1)(C2)C3	335690518	AVEXMFSFRBXFBM-UHFFFAOYSA-N	291.435	2.824	0	50	CFAA	
Cc1ccn(C)c1C(=O)N1CCC[C@H]1c1cccnc1	335708405	DQISWJFOYHZURZ-AWEZNQCLSA-N	269.348	2.706	0	50	CFAA	
COc1ccc(CN2C[C@@H]3CC[C@H]2CN(C)C3)c(C)c1C	248087474	BOJMGEDABBUSST-WBVHZDCISA-N	288.435	2.838	0	50	CFAA	
C[C@@H]1Cc2cc(-c3ccc(CNC(N)=O)cc3)ccc2O1	155442057	INVVZMQVIDDZBY-LLVKDONJSA-N	282.343	2.845	0	50	CFAA	
Fc1cccc(CN2CCC(c3nnco3)CC2)c1	585116059	FYURGTFAKQZCCF-UHFFFAOYSA-N	261.300	2.588	0	50	CFAA	
Cc1nc2cc(-c3cncc(C(N)=O)c3)ccc2s1	1243936814	DRRGBMOLWCFMGZ-UHFFFAOYSA-N	269.329	2.766	0	50	CFAA	
Cc1nscc1C(=O)Nc1cnoc1C(C)C	1120691409	VDAWVUJDRXVZLA-UHFFFAOYSA-N	251.311	2.815	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)c2csc3nccn23)C1	1875274082	GDFFYGOTJNRCJQ-UWVGGRQHSA-N	263.366	2.514	0	50	CFAA	
CC(C)n1cnc2cc(C(=O)N3CC4(CC4)C3)ccc21	1875265666	XKZKGTQVVOKHID-UHFFFAOYSA-N	269.348	2.853	0	50	CFAA	
CC(C)=C=CC(C)(C)[C@H](C)N[C@H]1CCc2ncnn2C1	1875275016	ODZJFBOBYWZSST-KBPBESRZSA-N	274.412	2.719	0	50	CFAA	
Cc1[nH]nc(NC(=O)CC[C@@H](C)N2CCCC2)c1Cl	2100555313	QFGKLWDBHSFMOP-SECBINFHSA-N	284.791	2.575	0	50	CFAA	
CCC[C@](C)(CO)NC(=O)c1nccc2c(C)cccc12	2325769884	HVSWGUKGAPQACA-QGZVFWFLSA-N	286.375	2.824	0	50	CFAA	
O=C(Oc1ccnc2cc(Cl)ccc12)N1CCOCC1	197390	UQUSKRQCUNUTHO-UHFFFAOYSA-N	292.722	2.719	0	50	CFAA	
COC(=O)c1cc(-c2ccc(Br)cc2)no1	266320	FXKDYVHKGFPHBA-UHFFFAOYSA-N	282.093	2.891	0	50	CFAA	
Ic1ccc2ccccc2n1	331148	FRWYFWZENXDZMU-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	
CC(=O)c1cn(CC(=O)NC(C)(C)C)c2ccccc12	612728	ZODXGZWRARVPPG-UHFFFAOYSA-N	272.348	2.759	0	50	CFAA	
COc1ccc(Cc2nc(-c3ccccn3)no2)cc1OC	2228518	QHRLVOYXZKZXMM-UHFFFAOYSA-N	297.314	2.740	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2ccccc2-c2ncc[nH]2)CC1	2356162016	UBTVSEXIQZPGKV-JOCQHMNTSA-N	299.374	2.764	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(c3nc(C)c(C)c(C)n3)C2)n1	2356166330	TWSVHGHLXFNJDZ-OAHLLOKOSA-N	285.395	2.667	0	50	CFAA	
CCOC(=O)COc1c(Cl)cc(C=O)cc1Cl	4702164	LYAJUXMTVVWOSR-UHFFFAOYSA-N	277.103	2.748	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NC(C)(C)C)c(C)c1C	9062060	GSPXHDOQQDNHOS-UHFFFAOYSA-N	285.409	2.779	0	50	CFAA	
NC(=O)c1cncc(-c2ccc(F)cc2Cl)c1	67712749	CYMZGWQZQYXRJC-UHFFFAOYSA-N	250.660	2.640	0	50	CFAA	
Cc1oncc1CN1CCC[C@@H]1[C@H]1CCCC[C@]1(C)O	346707062	OSBLGGZFMGMVMG-OAGGEKHMSA-N	278.396	2.889	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@@H](C)c2ccnn2C)C1	421463914	WUOGVXHIPXIKII-QWHCGFSZSA-N	295.452	2.658	0	50	CFAA	
Cc1ccc([C@@H]2CCN(C(=O)c3ncccc3O)C2)cc1	363842446	CDRSNMKFHFUVJP-CQSZACIVSA-N	282.343	2.725	0	50	CFAA	
CN(Cc1ccc(F)cc1)[C@H]1CCN(C(C)(C)C)C1=O	425385510	NLLCBHJPDHLOCH-AWEZNQCLSA-N	278.371	2.657	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(F)c1	4728144	RKQJMRSXUUPCRL-UHFFFAOYSA-N	287.216	2.830	0	50	CFAA	
CN(C[C@H]1CCCN1C)c1nccc(C2CCCC2)n1	71776486	AHGVSCDZNROZPA-CQSZACIVSA-N	274.412	2.665	0	50	CFAA	
COc1ccc([C@H](O)CNC(=O)/C=C/c2ccccc2)cc1	31159899	QRFDENJATPJOKG-SNQZOLJRSA-N	297.354	2.558	0	50	CFAA	endogenous,in-man
CCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1	34782543	GBWOSXZUTXXXQF-DHZHZOJOSA-N	263.318	2.799	0	50	CFAA	
N=C(O)CC1(CNC(=O)N2CCC[C@H](C3CC3)C2)CC1	333534154	MSEGHLGEKWFNAV-LBPRGKRZSA-N	279.384	2.524	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2C(=O)N(C)C2CCCC2)n[nH]1	334477594	PJGBAVOKNMPVNV-ZDUSSCGKSA-N	291.399	2.635	0	50	CFAA	
CC(C)c1ccc(C(=O)N2CCC[C@@H]2C(=N)O)c(O)c1	334870239	LGYJGPMDDAHMSR-GFCCVEGCSA-N	276.336	2.655	0	50	CFAA	
COc1ccc([C@H]2C[C@H](C)CN2C(=O)C(F)F)cc1	373325904	VYRCGPCEPKMKPE-JOYOIKCWSA-N	269.291	2.870	0	50	CFAA	
CCCc1cc(NCCC[C@H]2CCOC2)n2nccc2n1	72135491	DYXUBHAMQXTJLA-ZDUSSCGKSA-N	288.395	2.910	0	50	CFAA	
Cc1nc([C@H]2CCCN2C(=O)N2CCc3ccccc32)no1	336549436	JOLZCIVCJRMHLI-CQSZACIVSA-N	298.346	2.698	0	50	CFAA	
COc1cc(OC)nc(N2Cc3cccc(Cl)c3C2)n1	340942009	CWXGLMIUXFTPJS-UHFFFAOYSA-N	291.738	2.667	0	50	CFAA	
O=C1C[C@@H](NC2CC3(CCC3)C2)CN1c1ccccc1F	459554967	GKXNDFVSXSCWAS-GFCCVEGCSA-N	288.366	2.853	0	50	CFAA	
CN1CCC(CNC(=O)c2ccoc2)(c2ccccc2)CC1	220174381	WRLJSWNGZOJOKU-UHFFFAOYSA-N	298.386	2.673	0	50	CFAA	
CC(C)c1occc1C(=O)N1CC2(CCOCC2)C1	613341845	CXGDSOSVCMBETC-UHFFFAOYSA-N	263.337	2.656	0	50	CFAA	
CCc1nc(N2CCOCC2)c2cc(CC)sc2n1	41090120	NGUGCSPEXBEFRA-UHFFFAOYSA-N	277.393	2.653	0	50	CFAA	
CC1=CC[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2C1	96901713	OFLRPYULSKYNBY-KGLIPLIRSA-N	255.317	2.841	0	50	CFAA	
CC[C@H](C(=O)NCCc1sccc1C)n1cccn1	91469049	RCVJXTQLAVNNOE-GFCCVEGCSA-N	277.393	2.563	0	50	CFAA	
CC[C@@]1(CO)CCCN(Cc2ccc(OC)c(F)c2)C1	91859051	SWDKHLWCGYKQBT-MRXNPFEDSA-N	281.371	2.819	0	50	CFAA	
c1ccc(CCCN2CCCN(c3ccncn3)CC2)cc1	91603496	BTIFYZHQSFUNKH-UHFFFAOYSA-N	296.418	2.622	0	50	CFAA	
CCN(Cc1cc(OC)ccn1)[C@@H]1CCOC(C)(C)C1	244718674	LOUTTYDXYZIUBP-CQSZACIVSA-N	278.396	2.870	0	50	CFAA	
CCc1cc(CN(C)Cc2noc(C3CCCC3)n2)on1	244724124	MOACHBNMOBIJJH-UHFFFAOYSA-N	290.367	2.910	0	50	CFAA	
CCc1nc(C)c(CNC(=O)CSCC2CC2)s1	244873304	WNTDPMIOFFBVNU-UHFFFAOYSA-N	284.450	2.773	0	50	CFAA	
Cc1ocnc1C(=O)N[C@H](C)c1nc2c(s1)CCCC2	534667422	FAIKHRBJDWAOAT-MRVPVSSYSA-N	291.376	2.809	0	50	CFAA	
CC(C)c1nc(CCNC(=O)Cc2cccnc2)cs1	264690686	ADSJZGYTOZSLOH-UHFFFAOYSA-N	289.404	2.563	0	50	CFAA	
O=C(Nc1ccc(Br)cc1F)[C@H]1CCCO1	1000813	HTCLORYTUKXRNA-SNVBAGLBSA-N	288.116	2.706	0	50	CFAA	
OC[C@H]1CCCCN1CCCNc1ccc2ccccc2n1	828710786	FAZQTKMOIPBNPR-MRXNPFEDSA-N	299.418	2.884	0	50	CFAA	
CN(CCOc1ccc(F)cc1)C[C@H]1CCN(C)C1(C)C	670450946	AQWFPTXNPHONCW-CQSZACIVSA-N	294.414	2.867	0	50	CFAA	
Cc1nc(CN2CCC[C@@H](Cn3ccnc3C)C2)cs1	670451732	TVTIQGHAFPCGNG-CQSZACIVSA-N	290.436	2.869	0	50	CFAA	
Cc1ccc2c(c1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N2	685944901	HCYBLYULVSDBQO-WDEREUQCSA-N	258.321	2.692	0	50	CFAA	
CCn1cc(NC(=O)c2csc(C(C)C)n2)cn1	170667458	WTJWUGMLPALQIW-UHFFFAOYSA-N	264.354	2.735	0	50	CFAA	
CCNC(=O)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1	170614952	BVFPMAXNPZAMNV-MRXNPFEDSA-N	292.379	2.563	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)c1ccn(C(C)C)n1	269819802	IHNHYFNCRHPEMP-JTQLQIEISA-N	290.367	2.602	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)c1	270191749	BZEMHIIJBJBJOS-CQSZACIVSA-N	273.311	2.537	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1ccncc1F	270716056	AJRYLHDUYSTOQK-ZDUSSCGKSA-N	288.326	2.538	0	50	CFAA	
CC[C@@H](C)[C@@H](NC(=O)Cc1cccnc1)C(F)(F)F	277699823	MPOJFKSEHNOSDZ-BXKDBHETSA-N	274.286	2.717	0	50	CFAA	
CNC(=O)C(C)(C)CN[C@H](c1ccccc1)c1ccccn1	195560834	YWVUKFRMKKGJRG-MRXNPFEDSA-N	297.402	2.533	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](O)CN2C(=O)C(F)=C(C)C)c1	583614773	UKLIFNFWSVAAQT-JSGCOSHPSA-N	293.338	2.593	0	50	CFAA	
CNC1CCN(C(=O)/C=C(\C)c2ccccc2Cl)CC1	584908149	AZIFCPQLHQZVSD-VAWYXSNFSA-N	292.810	2.954	0	50	CFAA	
Cc1nc(Cl)cc(N2CCS[C@@H]3CC[C@@H]32)n1	585098932	SKQDWLCIQJBULF-DTWKUNHWSA-N	255.774	2.523	0	50	CFAA	
Cc1nc(CNC(=O)c2scnc2C(C)C)oc1C	1616026728	LDBWPNNDDLBUCW-UHFFFAOYSA-N	279.365	2.801	0	50	CFAA	
CCCc1cc(C(=O)N2C[C@H]3CCC[C@H](C3)C2)n[nH]1	1506398381	MBFTWLTUTVGPIM-TXEJJXNPSA-N	261.369	2.624	0	50	CFAA	
COCC1(NC2CCN(Cc3ccco3)CC2)CCCC1	1506404685	RBFLILWFAYGYHI-UHFFFAOYSA-N	292.423	2.793	0	50	CFAA	
O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1	238085066	MUTILFPFHCZDCR-UHFFFAOYSA-N	261.321	2.581	0	50	CFAA	
COc1cc(F)ccc1OC[C@H]1CC2CCN1CC2	1857691169	YCGXTKUPZLOMLY-CYBMUJFWSA-N	265.328	2.697	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CC[C@@H](N)C1	227795785	ZSQZGBYITNVUTG-LZWOXQAQSA-N	272.392	2.786	0	50	CFAA	
CCOC(=O)CCCP(=O)(OCC)OCC	1720859	FYESTJSRASJZOY-UHFFFAOYSA-N	252.247	2.596	0	50	CFAA	in-vitro
O=C1CCCCN1c1cccc(Br)c1	2524337	UYKXCRWDVIEYPY-UHFFFAOYSA-N	254.127	2.966	0	50	CFAA	in-vitro
CSCC[C@H](Nc1ncnc2ccc(C)cc12)C(=O)O	5214215	CXQHPEYWFVATPD-LBPRGKRZSA-N	291.376	2.556	0	50	CFAA	
CSCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1	12112158	HIQPTYIJOOWZFN-ZDUSSCGKSA-N	282.384	2.592	0	50	CFAA	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1	12915206	NITVFCHFLCNXGE-ZDUSSCGKSA-N	288.391	2.910	0	50	CFAA	
Nc1ccc(F)cc1-c1nnc(-c2ccncc2)o1	19094082	YADGEBIPVNFCPQ-UHFFFAOYSA-N	256.240	2.520	0	50	CFAA	
CCOC(=O)N[C@H](N(CC)CC)C(Cl)(Cl)Cl	19864608	CEZQIXWGLRKBJD-SSDOTTSWSA-N	291.606	2.771	0	50	CFAA	
Cc1cccc(F)c1C(=O)N(C)[C@@H](C)c1ccncn1	1857689777	LDJFYJCXFWOYEK-NSHDSACASA-N	273.311	2.757	0	50	CFAA	
C[C@H](C(=O)N1CC[C@@H](N)C[C@@H]1C)c1cc2ccccc2o1	237603948	YVBBBFSQCWHIAM-SGMGOOAPSA-N	286.375	2.875	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2Cc2ccccc2)o1	237977329	SANSEJIOCRDGIQ-CYBMUJFWSA-N	299.326	2.825	0	50	CFAA	
COc1ccc(CNCc2ccc(OC)cc2)cc1	110870	HBKPDEWGANZHJO-UHFFFAOYSA-N	257.333	2.994	0	50	CFAA	in-vitro
Cc1ccoc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1	225677279	FQJNEFHHWKAPGW-UONOGXRCSA-N	289.306	2.675	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)Cc2cccc3ccccc23)C1	237645819	QVEQUFUGBHVQCR-GOSISDBHSA-N	297.354	2.706	0	50	CFAA	
O=C(O)Cc1c[nH]c2cccc(Br)c12	11919754	AQIDQZFQDRENOY-UHFFFAOYSA-N	254.083	2.558	0	50	CFAA	in-vitro
CC[C@](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)(C(=O)O)c1ccccc1	262271468	IKFQJPVBFPELIA-FHKFTOANSA-N	299.370	2.705	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)c1cccc2cccnc12	263518885	PYCXDIJAJGAFIG-WCQYABFASA-N	298.342	2.560	0	50	CFAA	
C=CC(=O)N1[C@H]2CC[C@H]1CC(Oc1ccccc1)C2	863971573	ZDFIKFCCGBCYDG-STQMWFEESA-N	257.333	2.773	0	50	CFAA	
CCOC(=O)[C@@H]1CC[C@H](C(=O)OCCc2ccsc2)C1	870053369	SXZYPKLQADMVST-OLZOCXBDSA-N	296.388	2.813	0	50	CFAA	
C[C@@H]1C[C@H](CO)CN(c2cc(C3CCCCC3)ncn2)C1	1875287035	SHHKVFSDIJARAL-KGLIPLIRSA-N	289.423	2.979	0	50	CFAA	
COC(=O)c1cc(CSc2n[nH]c(C3CC3)n2)cs1	412984585	DAEVOPQQXOOZKT-UHFFFAOYSA-N	295.389	2.823	0	50	CFAA	
N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)CCC2CCCC2)C1	379247109	ZFJSOMJZGRVTHX-VXGBXAGGSA-N	292.345	2.837	0	50	CFAA	
CCCN1CCC[C@H](NCc2ccc(CC)cn2)C1	952978793	FKUMBQZLWPYPQQ-INIZCTEOSA-N	261.413	2.608	0	50	CFAA	
CC(C)(C)OC(=O)COc1ccc2oc(=O)sc2c1	49161	NTTOIFVDDWFCAI-UHFFFAOYSA-N	282.317	2.575	0	50	CFAA	
O=c1n(CCOC2CCC2)c2ccccc2n1C1CC1	2325788254	VJGLDEQNLDHUKO-UHFFFAOYSA-N	272.348	2.707	0	50	CFAA	
CCOc1cc(C=O)ccc1OC(=O)c1ccco1	33990	MKLYKPSRZZUUDT-UHFFFAOYSA-N	260.245	2.710	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCO2	35563	WKNRUDRPNCBZME-UHFFFAOYSA-N	277.226	2.946	0	50	CFAA	
Cc1cc(C)nc(N(C)c2cccc(C(=O)O)c2)n1	154267	RBXVYGAOARRNSJ-UHFFFAOYSA-N	257.293	2.560	0	50	CFAA	
COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=O)cc1	228205	WJKJFAJODZKIDS-UHFFFAOYSA-N	271.316	2.666	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1)[C@H](O)c1ccccc1	284202	SWKXFNVKDLDJBD-WFASDCNBSA-N	255.317	2.539	0	50	CFAA	biogenic
O=C(NCc1ccccc1)[C@H]1CC(Cl)=CC[C@H]1C(=O)O	4197402	OHBWIMGUSXHAER-OLZOCXBDSA-N	293.750	2.536	0	50	CFAA	
CCNC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1	7781774	ORBKYVYANSXQFP-UHFFFAOYSA-N	294.742	2.551	0	50	CFAA	
c1ccc([C@H]2OCC[C@H]2CNc2ncnc3oncc23)cc1	225504337	OTGYOIQERIQVGI-GXTWGEPZSA-N	296.330	2.808	0	50	CFAA	
Nc1ccc(-c2cc(N)n(CCc3ccccc3)n2)cc1	22014587	RRHCMDIQHIXVLS-UHFFFAOYSA-N	278.359	2.957	0	50	CFAA	
Cc1nc(NCCCc2ccccc2O)c2nc(C)oc2n1	55154855	DBBSANMTPDHPFT-UHFFFAOYSA-N	298.346	2.985	0	50	CFAA	
C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc(Br)o1	22078345	DTUDASASKRVRRY-ZYHUDNBSSA-N	299.212	2.711	0	50	CFAA	
c1cncc(CN(CCCn2ccnc2)Cc2ccoc2)c1	55393424	GFTAVVUIEDFBNX-UHFFFAOYSA-N	296.374	2.964	0	50	CFAA	
C[C@H]1CN(CCOCCSc2ccccc2)C[C@H](C)O1	20639247	PUAYDDVQOHDRIZ-GJZGRUSLSA-N	295.448	2.905	0	50	CFAA	
Cc1nc(N)sc1Cc1nc(CCc2ccccc2)n[nH]1	67433749	GVDXCBYAHHTNHP-UHFFFAOYSA-N	299.403	2.528	0	50	CFAA	
CCc1ncc2c(n1)CN(C(=O)c1ccc(C)cc1C)C2	67947892	XBFNBKGSGLOTGB-UHFFFAOYSA-N	281.359	2.812	0	50	CFAA	
COC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C	36407537	PWZKRDRSPMQPDK-UHFFFAOYSA-N	293.363	2.987	0	50	CFAA	
C[C@H]1CCCC[C@H]1NC(=O)c1noc2c1CCCC2	2808556	AQEDLIVUSLYMNQ-CMPLNLGQSA-N	262.353	2.862	0	50	CFAA	
CC1(C)C[C@H](CN2CC[C@](O)(c3ccccc3)C2)CCO1	39490372	YXUVAYFFOOZIPC-CRAIPNDOSA-N	289.419	2.785	0	50	CFAA	
O=C(NCc1nc2ccccc2[nH]1)c1c(F)cccc1F	4625287	ITMHXJYFEVLKII-UHFFFAOYSA-N	287.269	2.771	0	50	CFAA	
Cc1[nH]cnc1CNC(=O)c1ccc(-c2ccco2)cc1	219712907	POQJZTZSNUBQMO-UHFFFAOYSA-N	281.315	2.908	0	50	CFAA	
CC(=O)c1cc(CN(C)[C@@H](C)c2ccncn2)cs1	216271085	UDARBEVGTLMJGY-JTQLQIEISA-N	275.377	2.934	0	50	CFAA	
O=C1CC2(CCCCC2)N(Cc2cccc(F)c2F)N1	253431494	VXMDFZYAHSITBF-UHFFFAOYSA-N	280.318	2.905	0	50	CFAA	
O=C(NCc1cccc(C(=O)O)c1)OCc1ccccc1	37716480	AGQWCHWQAOECIH-UHFFFAOYSA-N	285.299	2.811	0	50	CFAA	
Cc1nn(C)cc1[C@H]1CCCN1Cc1ccc2c[nH]nc2c1	362337998	ZVBYDDPLPDOWQY-QGZVFWFLSA-N	295.390	2.942	0	50	CFAA	
NC(=O)CCC1CCN(Cc2cccc3[nH]ccc23)CC1	216474549	SQKKHNLSJZQODI-UHFFFAOYSA-N	285.391	2.645	0	50	CFAA	
COc1c(F)cccc1CN(C)[C@@H]1CCCC[C@@H]1O	216089677	XVAXNPJIJYRNOB-KGLIPLIRSA-N	267.344	2.570	0	50	CFAA	
Cc1ncoc1C(=O)N1CCC[C@H](CC(F)(F)F)C1	335491380	LIHGEPFQWZUPSQ-SECBINFHSA-N	276.258	2.788	0	50	CFAA	
NCCCCCNCC12CC3CC(CC(C3)C1)C2	34011228	UWWMQHVWAYFCDT-UHFFFAOYSA-N	250.430	2.921	0	50	CFAA	in-vitro
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(c2ncc[nH]2)CC1	72475510	LZRUWSURAPUKDU-JKSUJKDBSA-N	295.386	2.919	0	50	CFAA	
CCN1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	71771026	HXSVCSTXGDMUJV-UHFFFAOYSA-N	280.327	2.502	0	50	CFAA	
CC1(C)CC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1O	1364842415	XUYNLYMJMNCXBY-JTQLQIEISA-N	289.784	2.513	0	50	CFAA	
CCOc1ccc(Nc2cc(Cl)nc(N)n2)cc1	43534319	JDTGPOPFTSPCLJ-UHFFFAOYSA-N	264.716	2.855	0	50	CFAA	
CCC[C@H]1C=CCN1C(=O)c1cn2cc(Cl)cnc2n1	426512314	RXAZBEZPKYUQQB-NSHDSACASA-N	290.754	2.563	0	50	CFAA	
COc1cccn(CCSc2ccccc2)c1=O	95389497	WKOQVMNYNDCVIA-UHFFFAOYSA-N	261.346	2.649	0	50	CFAA	
O=C(NCCCC[C@@H]1CCCO1)c1nc2ccccc2[nH]1	426423786	VAWIUOSAZQUWJI-GFCCVEGCSA-N	287.363	2.642	0	50	CFAA	
c1ccc2[nH]c(CN3CCC[C@@H](c4ccncn4)C3)nc2c1	97301412	OIAPIOAUWRSFME-CYBMUJFWSA-N	293.374	2.733	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(CCc3csc(C)n3)C2)n1	244723693	MFPSIWHJOPQPDI-HNNXBMFYSA-N	290.436	2.754	0	50	CFAA	
CCOC(=O)c1ccc(NCC(=O)OC(C)(C)C)cc1	255188126	IRDNVXLESURHEL-UHFFFAOYSA-N	279.336	2.617	0	50	CFAA	
CCC1=NO[C@H](CN2CC(c3nc4ccccc4[nH]3)C2)C1	252497064	PYCNLRQZZAVYBQ-ZDUSSCGKSA-N	284.363	2.517	0	50	CFAA	
CN(CCc1cn[nH]c1)C(=O)Nc1ccccc1C1CC1	299801922	ZAXZORWWJQRZCU-UHFFFAOYSA-N	284.363	2.994	0	50	CFAA	
CC[C@H](Cc1ccco1)NCc1cccc(CO)c1	822620685	XNUUVUJIJBJSTQ-OAHLLOKOSA-N	259.349	2.883	0	50	CFAA	
COCC1(CNC(=O)c2ccc(-c3cc[nH]n3)cc2)CCC1	670442292	QXNKGSZTKDFOGO-UHFFFAOYSA-N	299.374	2.623	0	50	CFAA	
CCO[C@@H]1C[C@@H](Nc2ncnc3ccccc23)[C@]12CCCO2	273447466	CNFPSBHMJCCRPL-BFYDXBDKSA-N	299.374	2.768	0	50	CFAA	
CN(C)c1ncc(CN2CC[C@@H](CC(F)(F)F)C2)s1	278378985	LKKUMLJCOTYYTK-VIFPVBQESA-N	293.358	2.983	0	50	CFAA	
CCO[C@@H]1C[C@@](CO)(NCc2ccc(C)c(C)c2)C1(C)C	170602234	XQTUZDYBOSXPBN-AEFFLSMTSA-N	291.435	2.959	0	50	CFAA	
Cn1nccc1[C@H](OC(=O)c1ccoc1)c1ccccc1	170606614	FYJWQCOMMFQNCI-OAHLLOKOSA-N	282.299	2.960	0	50	CFAA	
O=c1[nH]c(CCc2ccc3c(c2)CCO3)nc2ccccc12	187025527	CLGAZWGOOANVMU-UHFFFAOYSA-N	292.338	2.643	0	50	CFAA	
Cc1cc(-c2cc(C(F)(F)F)nn2-c2nc[nH]n2)c(C)o1	634607838	JLFWXCUMQVBZLG-UHFFFAOYSA-N	297.240	2.886	0	50	CFAA	
CCc1nc(CSCc2ccc(C(=O)OC)s2)n[nH]1	193685720	YFEZRAGKXIEIRR-UHFFFAOYSA-N	297.405	2.649	0	50	CFAA	
CCCC[C@H](CC)CN1C(=O)[C@@H](COCC)N(C)C1=O	683263883	RPJLRKOIWOFALR-QWHCGFSZSA-N	284.400	2.502	0	50	CFAA	
CCOc1ccc(CN(C)CC[C@H]2CCCCO2)cn1	1506404294	SONYEPWOESUHKH-OAHLLOKOSA-N	278.396	2.871	0	50	CFAA	
COc1ccc2c(N[C@@H](C)CO)nc(Cl)cc2c1	1616038869	RILAFIIXVLZLQR-QMMMGPOBSA-N	266.728	2.690	0	50	CFAA	
CCc1noc(NC(=O)[C@@H](C)CN2CCCCC2)c1C	1506397081	MUUQUQMRFCKDAV-NSHDSACASA-N	279.384	2.606	0	50	CFAA	
CN(CC1CCC1)C(=O)/C=C/c1cc(CO)cs1	1506396161	PDGWBKNONZVHJU-AATRIKPKSA-N	265.378	2.512	0	50	CFAA	
COc1nccnc1NCC1(N2CCCCC2)CCCC1	1529152340	JRMHRBRYYDJJMD-UHFFFAOYSA-N	290.411	2.696	0	50	CFAA	
CC(C)[C@@](C)(O)CNc1ncc(C(F)(F)F)s1	225632025	PSXQBVQZTSNLCO-VIFPVBQESA-N	268.304	2.981	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(Cc1nc(C)c(C)n1C)C2	1704327358	RYZKRMMRLARTCU-WBVHZDCISA-N	291.439	2.818	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1Br)[C@@H]1CCCO1	6742266	UTMRLHUPDOZCCL-CABZTGNLSA-N	298.180	2.746	0	50	CFAA	
O=C(C1CCCC1)N1CCC(c2ccnc(O)c2)CC1	1772809308	SFWMDCSMOGTRNN-UHFFFAOYSA-N	274.364	2.683	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N1C[C@H]2C[C@@]2(C)C1	1775984482	VVQWALFXGOPQDB-ABAIWWIYSA-N	260.337	2.877	0	50	CFAA	
COc1ccc(CC(=O)c2ccc(O)c(C)c2O)cc1	11865147	VUAFGZAXAJIBOO-UHFFFAOYSA-N	272.300	2.840	0	50	CFAA	biogenic
O=C(Cn1cccn1)N1CCC[C@H](CCc2ccccc2)C1	12314696	QCZOKGWAGQRKQO-QGZVFWFLSA-N	297.402	2.755	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1	16576814	JGRUSDKIPIFXDJ-CYBMUJFWSA-N	286.375	2.725	0	50	CFAA	
COc1cccc(OCCCCCCN2CCOCC2)c1	19607556	BNFJSHGBYXJDOF-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NCCCOC1CCCCC1	152169464	NXIMOPGRHANOJO-CYBMUJFWSA-N	253.386	2.888	0	50	CFAA	
CC(=O)N1C(=O)/C(=C\c2ccco2)c2ccccc21	4543010	YBZZYLRLMASFJO-LCYFTJDESA-N	253.257	2.713	0	50	CFAA	
Cc1cc([C@@H]2CCCN2Cc2cccc3ccnn23)on1	1857708658	FXZSGGZIHPSSIV-HNNXBMFYSA-N	282.347	2.968	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3ccc(O)cc3F)cc2)CN1	1875249638	LSCWMVLXTFWYII-LBPRGKRZSA-N	271.291	2.802	0	50	CFAA	
Cc1ccc(-c2nccn2Cc2nnc3n2CCC3)s1	1875249844	FHSUFJIDFNGGJI-UHFFFAOYSA-N	285.376	2.506	0	50	CFAA	
CN1CCCN(Cc2ccc(Br)cc2)CC1	19536278	WQUWRVLHCKJAMG-UHFFFAOYSA-N	283.213	2.587	0	50	CFAA	in-vitro
S=C(NC[C@@H]1CCCO1)Nc1ccccc1Cl	453972	PMJMUMQTDVNRJP-VIFPVBQESA-N	270.785	2.805	0	50	CFAA	
COc1ccncc1-c1ccc([C@H]2CCC(=O)N2)cc1	904834240	XBEFBRUSUANXBB-CQSZACIVSA-N	268.316	2.708	0	50	CFAA	
CC1(c2ccccc2C(=O)N2CC[C@@](C)(C(=O)O)C2)CC1	907598500	QHDVXYVXXRKJQJ-QGZVFWFLSA-N	287.359	2.675	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@H]1CC(F)(F)CCC1=O	1857778107	DCPGIESJZHXTJA-QMMMGPOBSA-N	263.284	2.516	0	50	CFAA	
Cc1nonc1CN[C@@H]1CCCOc2cc(F)ccc21	872137269	RRBKHROLWBDTCX-GFCCVEGCSA-N	277.299	2.521	0	50	CFAA	
Fc1cnc(NC[C@H]2CCCC[C@H]2N2CCCC2)cn1	952992496	GONSAQASKONWAB-CHWSQXEVSA-N	278.375	2.682	0	50	CFAA	
CN(C[C@H]1C[C@H]1c1ccccc1)[C@H]1C[C@@H](C(=O)O)C1	1875283241	KPYIIBHVIYTOTQ-KBXIAJHMSA-N	259.349	2.585	0	50	CFAA	
Cc1nnc([C@H](C)N[C@@H](CO)c2ccc(C(C)C)cc2)o1	1875281558	HSGQAUHTBAQHIX-NHYWBVRUSA-N	289.379	2.886	0	50	CFAA	
c1ccn2nc(-c3ccc(O[C@@H]4CCOC4)cc3)nc2c1	887268270	HCVQIWLQEREOSQ-CQSZACIVSA-N	281.315	2.564	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H]1CCCCO1	890458503	XWYCXTGZQNBJOZ-INIZCTEOSA-N	299.374	2.604	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](CC(=O)O)[C@@H]2CCCC[C@H]21	1772715794	PWIVUSKUSVXKSB-SDDRHHMPSA-N	283.368	2.887	0	50	CFAA	
CC[C@H](N[C@H]1CCCCNC1=O)c1ccccc1F	163467273	QUQPCIDJUYVCIT-KBPBESRZSA-N	264.344	2.535	0	50	CFAA	
Cc1ncsc1CN(CCO)Cc1cccs1	1206990476	VKBKUQJODCCZIC-UHFFFAOYSA-N	268.407	2.508	0	50	CFAA	
COCc1ccccc1-n1cc(-c2ccc(F)nc2)nn1	2325818276	FINNSVHIRPQXGJ-UHFFFAOYSA-N	284.294	2.615	0	50	CFAA	
Cc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1	58279	NYCFNJZUWOMGQI-UHFFFAOYSA-N	288.368	2.960	0	50	CFAA	
NC(=O)Cc1nc(-c2ccc(Br)cc2)cs1	129808	RLOFEQQGBMPQSA-UHFFFAOYSA-N	297.177	2.600	0	50	CFAA	
C[C@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H](C)O1	255638	HHRGNEDWCSCQKN-UWVGGRQHSA-N	253.729	2.589	0	50	CFAA	
CCCN1CCC(NCc2ccccc2F)CC1	277266	FNHUIWGSWSULEM-UHFFFAOYSA-N	250.361	2.790	0	50	CFAA	
CCC(=O)NC(=S)Nc1ccccc1C(F)(F)F	341985	SLZUHONXPXRHFG-UHFFFAOYSA-N	276.283	2.928	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1	359016	CHWUMLLXJVWGTJ-UHFFFAOYSA-N	271.320	2.619	0	50	CFAA	
CC(=O)c1cccc(NC(=O)NCc2ccco2)c1	609819	GARUWPHCEOPOGH-UHFFFAOYSA-N	258.277	2.804	0	50	CFAA	
Cc1nnc(NC(=O)Cc2c(F)cccc2Cl)s1	614958	YGPNDOABMLBLCP-UHFFFAOYSA-N	285.731	2.820	0	50	CFAA	
Cc1cc(NC(=O)CCCOc2ccccc2)no1	2481398	AZVMWZHVCNRPFP-UHFFFAOYSA-N	260.293	2.781	0	50	CFAA	
C[C@@H](NC(=O)C(=O)Nc1cccc(F)c1)c1ccccc1	2993711	ZJUDLGRHOYVZMZ-LLVKDONJSA-N	286.306	2.642	0	50	CFAA	
COc1cc(C(C)=O)ccc1OCCNCc1ccco1	4870250	KEJUROHOAZOYKA-UHFFFAOYSA-N	289.331	2.659	0	50	CFAA	
O=C(CN1CCCCCC1)NCCc1c[nH]c2ccccc12	7339711	BAKHOOQIPSBINR-UHFFFAOYSA-N	299.418	2.703	0	50	CFAA	
CC1=C(C)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	100002514	LWHPATCRRWDZNZ-GJZGRUSLSA-N	269.344	2.918	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100614760	LDANTJAENASOOT-LXFSFDBISA-N	293.407	2.842	0	50	CFAA	
Cc1cc(C)c2oc(N3CC[C@@H]4CNC[C@@H]4CC3)nc2c1	420256862	HOONJGHHZRSSOC-OKILXGFUSA-N	285.391	2.880	0	50	CFAA	
Cn1c(-c2cccc3c2OCO3)nc2ccccc21	55154388	UPSPRBBLPDNSME-UHFFFAOYSA-N	252.273	2.969	0	50	CFAA	
Cc1[nH]cnc1CN(C)Cc1cn[nH]c1-c1ccccc1	67966653	IOVDNQIQBFQLHV-UHFFFAOYSA-N	281.363	2.740	0	50	CFAA	
C[C@H](CC(C)(C)O)NCCCc1nc2ccccc2n1C	65499209	NMZGLTSFYBAVEL-CYBMUJFWSA-N	289.423	2.645	0	50	CFAA	
Cn1ccc2c(NC(=O)c3ccccn3)cccc21	61718426	DUXLLGHEIQUTCP-UHFFFAOYSA-N	251.289	2.826	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)o1	473902	FFQHMPIKDWTNFZ-UHFFFAOYSA-N	288.322	2.690	0	50	CFAA	
COC(=O)[C@@H](Oc1ccc(C=O)cc1)c1ccccc1	3883978	WTMNVUIPZOZQIT-HNNXBMFYSA-N	270.284	2.792	0	50	CFAA	
Cn1ccc2c(-c3nc(C(C)(C)C)n[nH]3)ccnc21	77354896	WBCVVDSMPPFVMM-UHFFFAOYSA-N	255.325	2.656	0	50	CFAA	
CC(C)n1cc(CN[C@]2(CO)CCCc3ccccc32)cn1	282233730	FQOOTLWBIZZWSP-SFHVURJKSA-N	299.418	2.778	0	50	CFAA	
Cc1occc1CN(C)C(=O)Nc1ccc(F)cn1	122402063	KHVCFXBDXQBSGO-UHFFFAOYSA-N	263.272	2.786	0	50	CFAA	
C[C@H]1CN(c2cnc3cc(F)c(F)cc3n2)[C@H](C)CO1	122609948	HKQPDLNTDNTDTB-BDAKNGLRSA-N	279.290	2.522	0	50	CFAA	
COc1ccc(C)cc1-c1nc(C)c(C)cc1C(N)=O	215350491	LVJFSYJRTGRCAD-UHFFFAOYSA-N	270.332	2.781	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)/C=C/c2ccc(C)cc2C)C1	159057778	YFTUVEZDXAMBFG-FDMDGMSGSA-N	286.419	2.775	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(F)cc1	136300569	OKDFUBBLRJMEHI-RBJBARPLSA-N	277.295	2.511	0	50	CFAA	
CO[C@@H]1C[C@@H]2C[C@H](Nc3ccc4nn[nH]c4c3)C[C@@H]2C1	333595299	PREBEXVFCLFXHK-NIFPGPBJSA-N	272.352	2.573	0	50	CFAA	
CCOc1ccc(CNC(=O)C(C)C)cc1OCC	72117726	IXQCQRRDOWOEBH-UHFFFAOYSA-N	265.353	2.756	0	50	CFAA	
Cn1cncc1CNC[C@H]1CCCO[C@H]1c1ccccc1	237933741	DOPMFMAZTXDLFD-WBVHZDCISA-N	285.391	2.678	0	50	CFAA	
COC(=O)c1cccc(Nc2nc(N)c3ccccc3n2)c1	41146347	RNVRWLMBVQWBGU-UHFFFAOYSA-N	294.314	2.742	0	50	CFAA	biogenic
CCc1ccccc1[C@@H]1C[C@H]1C(=O)N1Cc2c[nH]nc2C1	615134791	VUZPUKDDHKSOTJ-LSDHHAIUSA-N	281.359	2.618	0	50	CFAA	
CCc1nccn1Cc1ncnn1C1CCCCC1	91794216	NGLDZTINFPOZCL-UHFFFAOYSA-N	259.357	2.591	0	50	CFAA	
CC(=O)c1cnc(N(C)Cc2cc(C)cc(C)n2)nc1C	95352289	NSYNITUIGYILFB-UHFFFAOYSA-N	284.363	2.636	0	50	CFAA	
O=C(c1ccc2[nH]cnc2c1)N1CCc2ccc(F)cc2C1	162127585	LPHYQXQDJLTLBK-UHFFFAOYSA-N	295.317	2.901	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H](C(=O)O)C2)C1(C)C	236739935	YXVOXDAVPNUIOX-UPJWGTAASA-N	279.380	2.548	0	50	CFAA	
CS[C@@H]1CCC[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C1	245304952	HGWKBHLGOIPBSG-YHQUGGNUSA-N	265.422	2.989	0	50	CFAA	
Cc1nc(C)c(C(=O)NCCCCc2ccccn2)s1	252500752	TUZMLLCVQBSLPB-UHFFFAOYSA-N	289.404	2.908	0	50	CFAA	
CCCCC[C@@H](C)NC(=O)N(C)Cc1ncc[nH]1	534665419	ZIFDKOGXVFBHGQ-LLVKDONJSA-N	252.362	2.520	0	50	CFAA	
CC[C@@H](NC(=O)[C@H]1CC[C@@H](O)CC1)c1ccc(C)cn1	299798306	QSVOAPCCPVNLSF-HZSPNIEDSA-N	276.380	2.508	0	50	CFAA	
CC(C)C[C@H](C)C(=O)NCc1ccnc(-n2ccnc2)c1	185359573	KUSKMVBEEHZUCJ-ZDUSSCGKSA-N	286.379	2.566	0	50	CFAA	
CCN(CC)CC1(n2cnc3cccc(C)c3c2=O)CC1	584888358	FXCZAZATEYKBHF-UHFFFAOYSA-N	285.391	2.536	0	50	CFAA	
Cc1cnccc1N1CCN([C@H](C)CC(F)(F)F)CC1	670444621	YIFGLADUVQFTKJ-GFCCVEGCSA-N	287.329	2.853	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CN[C@H]1CCCn2ncnc21	241588473	PDMKGYBQJWLPHY-MJBXVCDLSA-N	260.385	2.695	0	50	CFAA	
CCN(CC)Cc1ccc(NC(=O)[C@H]2CCCO2)cc1	170605299	BKIZVGWQZKDLIE-OAHLLOKOSA-N	276.380	2.646	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](N)C[C@@H]1C)c1ccccc1F	585086676	PTBAFOLGFVCHDM-MTYQHRKZSA-N	276.355	2.567	0	50	CFAA	
Oc1cc(CN2CCc3n[nH]cc3C2)cc(C(F)(F)F)c1	585117250	WLHMDFVEKTZJMH-UHFFFAOYSA-N	297.280	2.692	0	50	CFAA	
OC[C@H](NCC1CC=CC1)c1ccc(F)cc1F	662162645	FOPMFLPEIARBCH-AWEZNQCLSA-N	253.292	2.554	0	50	CFAA	
CCc1noc(-c2nc(Cc3ccccc3C)no2)n1	169759385	SGCNHFKZAASEME-UHFFFAOYSA-N	270.292	2.581	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1ccc2c(c1)OCO2	1506422358	QODSXGFGKHHUSQ-ZDUSSCGKSA-N	273.332	2.986	0	50	CFAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)Cc1c(C)noc1C	1506431796	ZNKKBYJAIMBIBX-SNVBAGLBSA-N	290.367	2.949	0	50	CFAA	
COc1ccccc1OCCOc1ccc(C=O)cc1	2967413	VDXCIBMPAKJKHY-UHFFFAOYSA-N	272.300	2.966	0	50	CFAA	
Cc1cc(NS(=O)(=O)CCC2CCCCC2)cnc1O	585140339	RKFSRGLTUFIIEW-UHFFFAOYSA-N	298.408	2.808	0	50	CFAA	
CC[C@H](O)CN1CCSC[C@H]1c1ccccc1	247051652	AZAUWAXXWRYFKV-KBPBESRZSA-N	251.395	2.547	0	50	CFAA	
O=C(c1ccc2ncccc2c1)N1CCC[C@H](C2(O)CC2)C1	1772814145	LNPYCJHDBOYRHX-HNNXBMFYSA-N	296.370	2.612	0	50	CFAA	
Cc1cccc(C(=O)O)c1OCc1c(C)noc1C	12404948	QODSHLNHPZQDFC-UHFFFAOYSA-N	261.277	2.877	0	50	CFAA	
C[C@@H]1Cc2c3c(n(C)c2[C@H](C)C1)[C@H](NC=O)CCC3	5722338	JGKUCOKSRHBTHC-MISXGVKJSA-N	260.381	2.834	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cnc3ccccc32)C1	14737544	YRBLNJBLUPHRJH-CHWSQXEVSA-N	271.364	2.541	0	50	CFAA	
COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1	18082442	NUTZJXBATZNCQR-UHFFFAOYSA-N	295.298	2.596	0	50	CFAA	
O=C(Cc1cccc(F)c1)N1CCOC2(CCCC2)C1	151589347	FWLGXXTUJOOOCW-UHFFFAOYSA-N	277.339	2.540	0	50	CFAA	
O=C(O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1	1420811	YVOXXKXHRGVDOF-CYBMUJFWSA-N	277.320	2.510	0	50	CFAA	in-vitro
Cn1ncc2c(NC3CCc4ccccc4CC3)ncnc21	556241143	KZKGAVLGYJLHKJ-UHFFFAOYSA-N	293.374	2.723	0	50	CFAA	
c1cnc2cc(CNc3cnc4[nH]ncc4c3)ccc2n1	1203906483	FOXMGZMTSGRXDZ-UHFFFAOYSA-N	276.303	2.513	0	50	CFAA	
Cc1ncsc1CN(C)C[C@]1(O)CCc2ccccc21	829375900	LTNPFWIDACDERQ-MRXNPFEDSA-N	288.416	2.717	0	50	CFAA	
C=CC(=O)Nc1ccc(C)c(OCC2CCOCC2)c1	1120553282	WXQMDWCOQZZPAP-UHFFFAOYSA-N	275.348	2.925	0	50	CFAA	
COC(=O)c1cc2cc(NC(=O)C3(C)CC3)ccc2[nH]1	1875297317	LBZBBLZQLZEEKN-UHFFFAOYSA-N	272.304	2.693	0	50	CFAA	
C[C@H](N)/C=C/C(=O)N1CCc2oc(-c3ccccc3)cc2C1	1875338405	WUMNFGGPCZJHDV-GWJCSSMESA-N	296.370	2.735	0	50	CFAA	
C=CC(=O)Nc1cnn(-c2cccc(Cl)c2)c1C	1776000203	OQGOBLDVUGKVRG-UHFFFAOYSA-N	261.712	2.959	0	50	CFAA	
CCN(Cc1ccccc1Cl)C(=O)C1(C(=O)O)CC1	154785657	OWJLEJNHFPRKQF-UHFFFAOYSA-N	281.739	2.553	0	50	CFAA	
COc1ccccc1[C@@H]1CCCN1Cc1cncn1C	177044199	YSWYUFQZHFGOLZ-HNNXBMFYSA-N	271.364	2.766	0	50	CFAA	
CC[C@H](CC(F)F)CN1CCC2(CC1)C[C@H]2C(=O)O	659788083	FYVBXGRVKFGPKC-MNOVXSKESA-N	275.339	2.855	0	50	CFAA	
COc1c(C)cc(-c2nc(C3CC3)n(C)n2)cc1C	2100534501	LBIOTJKUHIJONB-UHFFFAOYSA-N	257.337	2.985	0	50	CFAA	
CNC1(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)CCC1	2325795446	GEHDSQQFLBKSKD-UHFFFAOYSA-N	298.390	2.570	0	50	CFAA	
COc1cccc(C(=O)NC[C@@H]2OCCc3ccccc32)c1	204257	CLDGIJRNBKDQEL-KRWDZBQOSA-N	297.354	2.739	0	50	CFAA	biogenic
O=S1(=O)N=C(Nc2ccc(Cl)cc2)c2ccccc21	210406	HMZFWHJKVJQRRH-UHFFFAOYSA-N	292.747	2.901	0	50	CFAA	
Cc1cccc(OCCn2c(=O)n(C)c3ccccc32)c1	233358	KKVZCKQQKLWOEC-UHFFFAOYSA-N	282.343	2.727	0	50	CFAA	
CCOC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1	268835	NQIWDHXWXZQOFK-UHFFFAOYSA-N	281.315	2.881	0	50	CFAA	
COc1ccc(Cn2ccnc2)cc1Br	549339	HPWNFPFJJDAUIZ-UHFFFAOYSA-N	267.126	2.703	0	50	CFAA	
O=C(c1ccc(OC(F)F)cc1)N1CCCCC1	1606133	HTLKTTLPQFAJJP-UHFFFAOYSA-N	255.264	2.914	0	50	CFAA	
CC(=O)c1ccc(I)s1	1596528	XBUCSKKBSJSRLJ-UHFFFAOYSA-N	252.076	2.555	0	50	CFAA	
CC[C@H](C)c1ccccc1OCCCNCCO	3001816	OGVINUKNZFOOJM-ZDUSSCGKSA-N	251.370	2.551	0	50	CFAA	
O=C(O)CCCNCc1ccc(Cl)cc1Cl	3028733	BCKRHTBYDRGKOD-UHFFFAOYSA-N	262.136	2.948	0	50	CFAA	
Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1	4163156	VDADLUIOHVLGRA-UHFFFAOYSA-N	292.338	2.975	0	50	CFAA	
Cc1c(C(=O)NCc2ccco2)oc2c1C(=O)CCC2	4856046	FYGOYGYMHUFDII-UHFFFAOYSA-N	273.288	2.630	0	50	CFAA	
COc1ccccc1OCC(=O)N1CCCCCCC1	6699202	DKEOGLXEBXLZNC-UHFFFAOYSA-N	277.364	2.867	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](CO)c1ccccc1[C@H]2CO	6924155	PVSZDJBTZKGKGF-SJORKVTESA-N	254.329	2.557	0	50	CFAA	
COc1ccc(OCCNC(=O)c2ccccc2F)cc1	7815824	AQQQSNGOECDRLO-UHFFFAOYSA-N	289.306	2.643	0	50	CFAA	
CC(C)(C)OC(=O)N1C(=O)C=C(O)[C@H]1Cc1ccccc1	101099452	PPJKMYFQSZQEIY-GFCCVEGCSA-N	289.331	2.817	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C	8336426	JMYAZBCDKOXUHF-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
C[C@@H](c1ccccn1)N1CCN(C[C@@H]2CCSC2)CC1	225625416	RUZBAPVPOBSOHI-GJZGRUSLSA-N	291.464	2.513	0	50	CFAA	
CCN(C(C)C)[C@@H](C(=O)O)c1cc(C)ccc1OC	55405212	JVMZAAFCBHMNRE-CQSZACIVSA-N	265.353	2.860	0	50	CFAA	
Cc1nsc(NC(=O)N[C@@H]2CCc3ccccc3C2)n1	55035735	LXARDPIPANGODK-GFCCVEGCSA-N	288.376	2.526	0	50	CFAA	
CC(C)[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCC1	418804585	XGAVKSSXDHPETN-CQSZACIVSA-N	265.328	2.852	0	50	CFAA	
CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C[C@H]2CCCCO2)C1	248089408	LFJKGOXLRFGBGR-BZUAXINKSA-N	296.455	2.572	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	28708739	RDRWNJRTLCECMB-ZDUSSCGKSA-N	275.348	2.519	0	50	CFAA	
CCCc1nc(N2Cc3cnc(C(C)(C)C)nc3C2)no1	67955299	IJAUUQUOBXTZHB-UHFFFAOYSA-N	287.367	2.630	0	50	CFAA	
CCCc1ncc(CN(CC)Cc2cnn(CC)c2)cn1	63847852	SQZZNNNWJMYRMH-UHFFFAOYSA-N	287.411	2.668	0	50	CFAA	
COc1ccc(Cn2cc(NC(=O)[C@H]3C[C@@H]3C)cn2)cc1	253416755	RVDPUUJNLIJHLA-NHYWBVRUSA-N	285.347	2.535	0	50	CFAA	
O=C(Nc1ccccn1)c1noc2c1CCCCC2	36357487	GNHFLINCKNITJZ-UHFFFAOYSA-N	257.293	2.591	0	50	CFAA	
CCC(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C	36567209	NRBLHNZSXSDHEI-UHFFFAOYSA-N	283.331	2.991	0	50	CFAA	
Cn1c(=O)[nH]c2ccc(NC(=O)C3CCCCCC3)cc21	281708805	ASQYZTOKKXTTKF-UHFFFAOYSA-N	287.363	2.776	0	50	CFAA	
Cc1ccnc(N2CCC[C@]3(CCC(=O)N(C4CC4)C3)C2)c1	77505673	VFUIMNCJBPLBSZ-SFHVURJKSA-N	299.418	2.761	0	50	CFAA	
Cc1nnc([C@H]2CC23CCN(c2ncc(C)c(C)n2)CC3)o1	361204947	WRGQRPJRISBLFD-CYBMUJFWSA-N	299.378	2.559	0	50	CFAA	
COc1cccc(C[C@H](C)NC(=O)NC2CC(C)C2)c1	331502932	ZKGOFARPPGXWIF-LXVYMNJGSA-N	276.380	2.724	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2ccnc(N)c2)C1	72430199	RGOCONDRWZGTEC-HNNXBMFYSA-N	295.386	2.992	0	50	CFAA	
CCNC(=O)c1ccc(-c2ccnc3c2ccn3C)cc1	72409095	GXWDCGZNKZFCTN-UHFFFAOYSA-N	279.343	2.990	0	50	CFAA	
CN(C(=O)c1cn[nH]c1)[C@H]1C[C@@H](Oc2ccccc2)C1(C)C	288224881	PNWGBUPURUOUER-LSDHHAIUSA-N	299.374	2.728	0	50	CFAA	
CN(C(=O)NCCCCc1ccccc1)C1CCOCC1	426612275	FNDSYCGCMVUPIR-UHFFFAOYSA-N	290.407	2.830	0	50	CFAA	
CN(Cc1ccsc1)Cc1cccc(-c2nnn[nH]2)c1	95193338	OQRQYLBNHYLUTI-UHFFFAOYSA-N	285.376	2.560	0	50	CFAA	
Cc1cccc([C@@H](C(=O)NC(C2CC2)C2CC2)N(C)C)c1	95384697	JNMTWRQKFSGJOQ-KRWDZBQOSA-N	286.419	2.903	0	50	CFAA	
CCc1oc(C(=O)N2CCCC[C@H]2c2nc[nH]n2)cc1C	181355607	GNZPNXJOLKEJLN-NSHDSACASA-N	288.351	2.636	0	50	CFAA	
COc1ccc(-c2cnc(=N)[nH]c2)cc1COC1CCC1	623169935	SHNBFDRBZISIFQ-UHFFFAOYSA-N	285.347	2.634	0	50	CFAA	
COC(=O)c1cc(C(F)(F)F)cc(Cl)c1N	396035951	BKOVUBKRZYLAMH-UHFFFAOYSA-N	253.607	2.728	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(OC)ccn1)c1ccc(C)cn1	584885388	VJJSNFKFLFAGSV-CYBMUJFWSA-N	285.347	2.675	0	50	CFAA	
Cc1ccc2c(c1)cc(CN(C)Cc1cnn(C)c1)n2C	823708518	GZLIHKKKWLNJHZ-UHFFFAOYSA-N	282.391	2.852	0	50	CFAA	
O=C(CCc1n[nH]c2c1CCCC2)N1C[C@H]2CC=CC[C@H]2C1	952985396	BHYZKWSWLFYWFI-OKILXGFUSA-N	299.418	2.646	0	50	CFAA	
C[C@@H](CCO)CN[C@@H]1CCCc2cc(F)ccc21	170064027	IMYYSPWFYCDOOR-XHDPSFHLSA-N	251.345	2.811	0	50	CFAA	
Clc1ccc(CNc2ncnc3[nH]ncc23)s1	170599964	MTAUEZJYQRJHEC-UHFFFAOYSA-N	265.729	2.680	0	50	CFAA	
CC(C)(C)[C@H]1CCC[C@H](NC(=O)c2nccnc2N)CC1	170602505	YEUVSRZEHHAUKU-RYUDHWBXSA-N	290.411	2.784	0	50	CFAA	
CC[C@H](Sc1nccn1-c1cc(C)cc(C)c1)C(N)=O	170620303	SOWXKVHSFPPFNB-ZDUSSCGKSA-N	289.404	2.845	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1C[C@@H]2CN(c3ccccc3)C[C@@H]2C1	408521913	AIJBMDDFZRLRIA-GASCZTMLSA-N	295.386	2.532	0	50	CFAA	
C=C=CCNC(=O)Cc1c[nH]c2cccc(OCC)c12	408517268	FFNUHDAXCQSKRJ-UHFFFAOYSA-N	270.332	2.566	0	50	CFAA	
Cc1ccc(F)c(-c2cc(NC(=O)c3cnn(C)c3)[nH]n2)c1	190108214	HOIPFJTTXYFFLX-UHFFFAOYSA-N	299.309	2.510	0	50	CFAA	
Cc1cccc(CN[C@H]2CCOC2)c1Br	190321660	VULYLWWGYKGKIL-NSHDSACASA-N	270.170	2.636	0	50	CFAA	
O=C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)[C@@H](C2CC2)C1	585126061	MXFKLLXXRDLHBM-YYWXWVFPSA-N	275.392	2.783	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)c(Cl)c1	458365	QSDVLSRDMBTQSW-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
c1csc([C@@H]2CCCN2Cc2cscn2)n1	215763474	CFDBSILZCZBTJA-JTQLQIEISA-N	251.380	2.937	0	50	CFAA	
CCC(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	218895112	COVUALLVCOCXRO-UHFFFAOYSA-N	274.361	2.772	0	50	CFAA	
COC(=O)C1CN(c2nc3cc(C(C)(C)C)ccc3o2)C1	1857708304	MPZRYLUHHXZYAA-UHFFFAOYSA-N	288.347	2.735	0	50	CFAA	
Cc1cc(SCC(=O)Nc2ccccc2F)ncn1	12016613	OVZCTXOFHUVRMR-UHFFFAOYSA-N	277.324	2.655	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@@H](O)COc2ccccc2F)C1	16286689	YFSDLIXTIDZVDO-HZSPNIEDSA-N	281.371	2.543	0	50	CFAA	
CC(C)c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1	16605320	ITXAYVDQKBSYAD-OKILXGFUSA-N	291.391	2.825	0	50	CFAA	
CCOC(=O)CC[C@@H]1CCC[C@H](CCC(=O)OCC)C1=O	17060245	SXEGZONRXURZQK-BETUJISGSA-N	298.379	2.658	0	50	CFAA	
Cn1ccnc1SCc1nc(Cc2ccccc2)no1	19774975	DYMITRNHJNVZCN-UHFFFAOYSA-N	286.360	2.686	0	50	CFAA	
Cc1ccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)cc1	19789392	QZUZILAQYPEBEU-SFHVURJKSA-N	290.451	2.520	0	50	CFAA	
COc1cnc(C)cc1C(=O)N[C@@H]1C[C@H]1c1ccccc1	1857682456	QEZVRWXRQXPLSV-DZGCQCFKSA-N	282.343	2.685	0	50	CFAA	
CC(=O)c1cc(F)ccc1OC[C@H]1CC2CCN1CC2	1857688384	GVBZRBMGOXIHAS-CQSZACIVSA-N	277.339	2.891	0	50	CFAA	
O=C(CCc1c[nH]cn1)NCc1ccc(Cl)cc1Cl	225579630	BHACUHDNBKAJHL-UHFFFAOYSA-N	298.173	2.966	0	50	CFAA	
CC1(C)CCCN1C(=O)c1cnc(O)c2ccccc12	253536906	OFLQVGWIHNDCMP-UHFFFAOYSA-N	270.332	2.955	0	50	CFAA	
NCCN[C@@H](c1ccccc1)c1ccc(F)cc1F	22917529	ONJDXVOXFYLMBZ-HNNXBMFYSA-N	262.303	2.603	0	50	CFAA	in-vitro
c1ccc(-n2ncc(NCc3cnc(C4CC4)o3)n2)cc1	1875284007	IXJRVHJAYKVBSO-UHFFFAOYSA-N	281.319	2.745	0	50	CFAA	
Cc1cn(C)nc1CNc1ccc2c(c1)NC(=O)CCC2	1875281969	HIFJXQMRSYWFKX-UHFFFAOYSA-N	284.363	2.615	0	50	CFAA	
CC1(C)CC2(C[C@H]2NC(=O)c2coc(/C=C/C(=O)O)c2)C1	1875292446	IMXXOXLVESCKAW-AAOUONPWSA-N	289.331	2.686	0	50	CFAA	
N=c1cc(-c2noc(C3(C(F)F)CCCC3)n2)cc[nH]1	1875285896	FKAUOAMSINPTGL-UHFFFAOYSA-N	280.278	2.621	0	50	CFAA	
CC(C)C[N@]1C[C@H]1COc1cc(Cl)c2c(c1)OCO2	1875379691	UVTZDBPQBRMXBU-MGPLVRAMSA-N	283.755	2.788	0	50	CFAA	
c1cc(OC[C@H]2C[N@]2CC2CC2)cc(Oc2cnccn2)c1	1875381514	XLSBYPQHONVKNQ-VLIAUNLRSA-N	297.358	2.742	0	50	CFAA	
CCN(C(=O)c1cc(C(F)(F)F)n(C)n1)c1ccncc1	1772125547	MUGRKXPWRNTPDS-UHFFFAOYSA-N	298.268	2.501	0	50	CFAA	
Fc1ccccc1C1(CN2CCc3n[nH]cc3C2)CC1	1775984993	DYKWAMZHZXIVGO-UHFFFAOYSA-N	271.339	2.639	0	50	CFAA	
O=C(NC[C@@]12CCC[C@@H]1C2)Nc1cccn2nccc12	2325803798	BSQUVWUEFHKDAH-ABAIWWIYSA-N	270.336	2.646	0	50	CFAA	
Clc1ncc(Sc2ncc(C3CCOCC3)[nH]2)cn1	2325839440	TUCYOXNAERQCDI-UHFFFAOYSA-N	296.783	2.898	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)Nc1ccncc1	434034	RSEDQEQJZYTKET-AWEZNQCLSA-N	256.305	2.878	0	50	CFAA	
Cn1ccc(-c2nnc(-c3ccccc3Cl)o2)n1	3160133	CCDTYMNJYFFSIA-UHFFFAOYSA-N	260.684	2.791	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)c2c(C)noc2C)c1	3613250	QOENXNWWQJFTFC-UHFFFAOYSA-N	273.292	2.502	0	50	CFAA	
O=Cc1ccc(O[C@H](C(=O)O)c2ccccc2)cc1	3884068	KFWOTZCJKPDGPJ-AWEZNQCLSA-N	256.257	2.704	0	50	CFAA	
CC(C)(C)OC(=O)n1cc(CCN)c2ccccc21	4202571	MOJFEUODIYFJEI-UHFFFAOYSA-N	260.337	2.926	0	50	CFAA	
CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1	6700982	PACSGUZEUIBJGV-UHFFFAOYSA-N	261.321	2.724	0	50	CFAA	
CCOC(=O)c1c[nH]c2cccc(C(F)(F)F)c2c1=O	115936102	MNVOYAYCMYYYTO-UHFFFAOYSA-N	285.221	2.724	0	50	CFAA	
Cc1ocnc1CNC(=O)C1(Cc2ccccc2)CC1	134434785	KOTGCNAMKFPOHQ-UHFFFAOYSA-N	270.332	2.622	0	50	CFAA	
CCc1nc(NC(=O)N2[C@H]3CCCC[C@H]2CCC3)nn1C	102024341	HCXFTGDJELOZQG-RYUDHWBXSA-N	291.399	2.707	0	50	CFAA	
C[C@H]([C@@H]1Cc2ccccc2O1)N(C)C(=O)Nc1ccncc1	135154371	FKWGYVQNEUUREI-WBMJQRKESA-N	297.358	2.938	0	50	CFAA	
C[C@H](C(=O)Nc1ccccc1)n1ncc2ccccc2c1=O	65365671	IQXZYHJHHKKQKF-GFCCVEGCSA-N	293.326	2.596	0	50	CFAA	
Cc1ccc(SCCCNCCN(C)C)cc1	22588176	ICTQXDABNWYMAF-UHFFFAOYSA-N	252.427	2.628	0	50	CFAA	
CC[C@@H](C)Oc1ccccc1OCCN1CCOCC1	20639555	FSICHUOXEZULGC-CQSZACIVSA-N	279.380	2.575	0	50	CFAA	
COC(C)(C)c1noc(/C=C/c2ccncc2C)n1	351055190	IPEBMTXLPAGKMW-AATRIKPKSA-N	259.309	2.825	0	50	CFAA	
CCc1ccc(-c2noc(-c3c[nH]c(=O)cc3C)n2)cc1	119341041	ZTIJIVIYUUDZPN-UHFFFAOYSA-N	281.315	2.963	0	50	CFAA	
CCCc1nc(C)cc(N2CCC[C@@H](c3cc[nH]n3)C2)n1	67688532	OETCZACPJJRAST-CYBMUJFWSA-N	285.395	2.845	0	50	CFAA	
[O-][n+]1onc(C23CC4CC(CC(C4)C2)C3)c1Br	300381	UHPNJHIALXCOBJ-UHFFFAOYSA-N	299.168	2.538	0	50	CFAA	
COC(=O)CC[C@@](F)(Cl)C(F)(F)Br	71790112	YSFYJBUDNLGNCT-YFKPBYRVSA-N	283.471	2.832	0	50	CFAA	
NCc1cc(OCC(F)(F)F)ccc1Br	127942588	KZBGQUFENDMDHX-UHFFFAOYSA-N	284.075	2.849	0	50	CFAA	
C[C@@H](O)c1ccc(CNC(=O)N2CCC[C@H]2C2CC2)cc1	363476756	MMUYKIKMRGKQLR-WBMJQRKESA-N	288.391	2.824	0	50	CFAA	
C[C@@H](CC(=O)N1CC[C@H](CCCO)C1)c1ccc(F)cc1	457127759	XCTBDIJFZWEEHO-KBPBESRZSA-N	293.382	2.940	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2cc3ccccc3nc2C)C1	159032192	KUAKUGBODBFJKH-AWEZNQCLSA-N	297.402	2.615	0	50	CFAA	
COc1ccc(OC2CCN(c3cnccn3)CC2)cc1	77376238	YGZAHLVLXMYBPV-UHFFFAOYSA-N	285.347	2.533	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1C(=O)Nc1cccc2c[nH]nc12	336111058	OLNHOHHXQFEXPL-WCQYABFASA-N	273.336	2.707	0	50	CFAA	
CO[C@H](c1ccccc1)[C@H](C)N[C@H]1CCCC[C@H]1CO	239654042	BMLKPBJNXKZGNN-HJWJTTGWSA-N	277.408	2.903	0	50	CFAA	
Cc1ccsc1C(=O)N1CC(N2CCCC[C@H]2C)C1	82087534	FZECXSKRGCLEBJ-GFCCVEGCSA-N	278.421	2.755	0	50	CFAA	
O=C(OC1CCC2(CC1)OCCO2)c1ccccc1	133000312	JFAUAEPRQAYAIG-UHFFFAOYSA-N	262.305	2.529	0	50	CFAA	
FC(F)(F)c1cc(-c2cncnc2)nc(N2CCCC2)n1	199298283	AQMMCEGHQGERHD-UHFFFAOYSA-N	295.268	2.553	0	50	CFAA	
C[C@@H](NC(=O)c1c[nH]c(C(F)(F)F)c1)c1cscn1	617821204	MIOOREJVTPWDBJ-ZCFIWIBFSA-N	289.282	2.981	0	50	CFAA	
CCn1ncnc1CCSCc1ccc(F)cc1	91974258	WBZKLALEIDOYKA-UHFFFAOYSA-N	265.357	2.913	0	50	CFAA	
CC1(C)[C@H](NC(=O)c2cc3c(s2)CCC3)[C@H]2CCO[C@H]21	246945765	FLCMUTNEXGHMGH-LERXQTSPSA-N	291.416	2.780	0	50	CFAA	
CC1=C[C@@H]2[C@@H](C(C)=C1O)[C@H]1C=C[C@@]2(C)C(=O)[C@@]1(C)O	248012131	JHOZTHANDINZKA-POPZOMSYSA-N	260.333	2.537	0	50	CFAA	
C1[C@@H]2[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]8[C@H]5[C@@H]3[C@H]1[C@H]8[C@H]1C[C@@H]3[C@@H]2[C@H]4[C@H]6[C@H]3[C@H]71	257358375	TVUQDIHXRXIJCU-SZAPZYOJSA-N	262.396	2.994	0	50	CFAA	
COC(=O)[C@H](c1cccnc1)N1CC2(CC2)c2ccccc21	185308141	ZRWVNCDGOYMKPW-INIZCTEOSA-N	294.354	2.848	0	50	CFAA	
c1csc(CN2CCC(N[C@H]3CCSC3)CC2)c1	820430498	SFBKWDDTILCLDK-ZDUSSCGKSA-N	282.478	2.808	0	50	CFAA	
CC[C@H](C(=O)NCc1c(F)ccc(C)c1F)N(C)CC	823061352	RPQXWTWEEBTPKO-CYBMUJFWSA-N	284.350	2.620	0	50	CFAA	
Cc1cc(C(N)=O)c(N2CCC3(CCCC3)C2)nc1C	670468899	WXGBGNAFSSFEMF-UHFFFAOYSA-N	273.380	2.568	0	50	CFAA	
CSC[C@](C)(O)CN[C@H]1CCC[C@@H](C(F)(F)F)C1	218961159	KDYXRDHZUAGFJL-OUAUKWLOSA-N	285.375	2.811	0	50	CFAA	
C[C@H]1CN(C(=O)C[C@@](C)(O)c2ccccc2)C[C@@H](C)S1	221766018	MMGDNUQUTJNOAU-DVOMOZLQSA-N	293.432	2.637	0	50	CFAA	
CC(C)[C@H](CO)N(Cc1ccccc1)C(=O)c1ccc[nH]1	170595372	MVLLZGYNLHFJNT-INIZCTEOSA-N	286.375	2.674	0	50	CFAA	
C[C@@H](c1ccccc1)N1CC(=O)N(c2ccncc2)C1=O	170613806	HFMYVCKMEVHISK-LBPRGKRZSA-N	281.315	2.611	0	50	CFAA	
Fc1ccc2oc(NC[C@H]3CCc4nccn4C3)nc2c1	275366052	BPSHOFSVIHAGIA-SNVBAGLBSA-N	286.310	2.838	0	50	CFAA	
CCc1ocnc1C(=O)N[C@@H]1CCC[C@@H](C)CC1	276997151	YPOIOCIAYRZXBX-GHMZBOCLSA-N	250.342	2.936	0	50	CFAA	
Fc1cccc2ncnc(N3CCC[C@@H](c4ccn[nH]4)C3)c12	169984545	MOEVQHXNWLUECB-LLVKDONJSA-N	297.337	2.876	0	50	CFAA	
COc1cc(F)cc(NC(=O)N(C)CC(F)(F)F)c1	170087937	BWBXUYPKRLTMPM-UHFFFAOYSA-N	280.221	2.860	0	50	CFAA	
Cc1csc(CNC(=O)NCC(C)(C)C(C)C)n1	189634221	MORMLBAHWSCIQA-UHFFFAOYSA-N	269.414	2.933	0	50	CFAA	
Cc1nc(N2CCO[C@@H](C3CC3)C2)nc2ccccc12	641500821	MBAPZVMBTHIUOQ-OAHLLOKOSA-N	269.348	2.553	0	50	CFAA	
Cc1ccc(-n2cccn2)cc1NC(=O)[C@H]1CCCCO1	190458205	KYSSTEOVLGBABV-OAHLLOKOSA-N	285.347	2.688	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@H](N)C2)oc2ccc(Cl)cc12	195113624	OYPLOYSHYXKIHH-NSHDSACASA-N	292.766	2.958	0	50	CFAA	
c1ccc(-n2cnnc2CNC[C@@H]2CC[C@@H]3C[C@@H]3C2)cc1	585117823	YFYMOCCZERNGIX-KFWWJZLASA-N	282.391	2.793	0	50	CFAA	
C[C@H]1CC(=O)CC[C@H]1C(=O)OCc1cccc2c[nH]nc12	763016040	WUWTVRVVCBOETR-IINYFYTJSA-N	286.331	2.611	0	50	CFAA	
CC(C)(C)[C@@H](CO)CNC(=O)[C@@]1(C)C[C@H]2CC[C@H]1C2	1615551525	MEPAGYNLMAAYQA-JFILPPLUSA-N	267.413	2.584	0	50	CFAA	
CCCC[C@H]1CN(c2ccc(C)nn2)C[C@@H](C2CC2)O1	1616081651	HBFXIUTVXBQIBY-GJZGRUSLSA-N	275.396	2.959	0	50	CFAA	
O=C(NCc1ccc2ccccc2n1)c1cnsc1	1857692204	TZWPHRXDTRCNOQ-UHFFFAOYSA-N	269.329	2.621	0	50	CFAA	
C[C@H](NC(=O)c1n[nH]cc1Cl)c1ccsc1	1857692237	VQTIRGBYTZRYRT-LURJTMIESA-N	255.730	2.616	0	50	CFAA	
CCC(C)(C)OC[C@H](O)CN1C[C@H](C)C[C@@H](C)C1	12420003	VYRKPHWIIBNPNU-MGPQQGTHSA-N	257.418	2.530	0	50	CFAA	
CCOCCC(=O)Nc1ccc(Br)cc1	4808429	ZLWINPMGQWUBJT-UHFFFAOYSA-N	272.142	2.814	0	50	CFAA	
CC(C)C(C(C)C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O	381880178	ADNVIRMRPBHVMW-LLVKDONJSA-N	273.373	2.893	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)c1ccccc1-n1cnnn1	12390807	PAUBFTWLXXKYKQ-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@@H](C)Cn2nc(C)cc2C)cc1	12420438	PNWMFBAVBBZUNH-NSHDSACASA-N	299.374	2.977	0	50	CFAA	
CCC[C@@H](C)NC(=O)C1CCN(C(=O)C(C)(C)C)CC1	16648016	USADGFDNWDCZJJ-GFCCVEGCSA-N	282.428	2.576	0	50	CFAA	
CCOc1ccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)cc1	18008404	OBUPOENEJLARDK-TXEJJXNPSA-N	278.352	2.726	0	50	CFAA	
c1cc(CN2CCN(C3CCCCCC3)CC2)ccn1	19790158	ODGYMZDOHPPOFG-UHFFFAOYSA-N	273.424	2.922	0	50	CFAA	
C[C@H](O)c1ccc(-c2ccc(CNCCN(C)C)o2)cc1	19872361	RYBLYPBCPMQXOB-ZDUSSCGKSA-N	288.391	2.651	0	50	CFAA	
CCCOc1ccc(/C=C/C(=O)NC[C@@H]2CCCO2)cc1	1778370	HMFGMHMDHIPCTG-JCVNQNCUSA-N	289.375	2.784	0	50	CFAA	
Cc1c(CN2C[C@H]3CCCN3C(=O)[C@@H]2C)oc2ccccc12	1857692557	KGWRMEAZHRLKIO-UONOGXRCSA-N	298.386	2.936	0	50	CFAA	
C[C@H](c1cccnc1)N(C)C(=O)c1ccn2nccc2c1	1857714125	SHNRYNYWBYILKL-GFCCVEGCSA-N	280.331	2.563	0	50	CFAA	
CN1CC[C@H](n2ccnc2-c2ccnc3ccccc23)C1	1857730593	SCHPVLWSDJCSEI-ZDUSSCGKSA-N	278.359	2.975	0	50	CFAA	
O=C(O)c1occc1CNC(=O)[C@H]1C[C@@H]1C1CCCCC1	659200602	JRJKLFIBODBRKC-OLZOCXBDSA-N	291.347	2.810	0	50	CFAA	
CC1=C(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)CCCO1	583614712	LGPFKJYQHQLQGJ-OAGGEKHMSA-N	293.407	2.613	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCCCCC[C@H]1C(=O)O	32099061	XCJDZYKLPCSUNZ-MNOVXSKESA-N	271.357	2.935	0	50	CFAA	in-vitro
CN(C)c1cccc(C(=O)Nc2nccnc2C2CC2)c1	906410961	MWKBFDDABJRKKV-UHFFFAOYSA-N	282.347	2.672	0	50	CFAA	
COc1ccc2c(c1NC(=O)c1nnc(C3CC3)o1)CCC2	824764602	LGUAROZIWKFVQF-UHFFFAOYSA-N	299.330	2.697	0	50	CFAA	
COC(=O)c1cc(C)c2c(c1)CCCN2C(=O)[C@H]1CC12CC2	1775985024	QKFCHDBLVSUQGW-CQSZACIVSA-N	299.370	2.861	0	50	CFAA	
CCn1cc([C@@H](C)NC(=O)Nc2ccc3n[nH]cc3c2)cn1	1775996538	VBDGVPCRDBHZCY-SNVBAGLBSA-N	298.350	2.662	0	50	CFAA	
COCc1csc(C(=O)N[C@@H]2CCCC3(C2)N=N3)c1	1776006812	WJQWBZCUPMXLDA-SNVBAGLBSA-N	279.365	2.729	0	50	CFAA	
O=C(O)[C@H]1CC12CCN(C(=O)CC1=CCCCC1)CC2	262425285	LQQGXFROYKCZMN-CYBMUJFWSA-N	277.364	2.590	0	50	CFAA	
N[C@H]1CC[C@@H](C(F)(F)F)N(C(=O)CCC2CCCC2)C1	379247108	ZFJSOMJZGRVTHX-RYUDHWBXSA-N	292.345	2.837	0	50	CFAA	
CCSC[C@@H](C)NCC1(N(C)C)CCCCC1	952990064	UMMXLQQFMPVGSR-CYBMUJFWSA-N	258.475	2.982	0	50	CFAA	
O=c1cc(O)c2ccccc2n1Cc1ccccc1F	100172176	AOPFLEHHPJSBPC-UHFFFAOYSA-N	269.275	2.895	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCCc1ccccc1	2746538	OTOAONYPFKALKV-GJZGRUSLSA-N	289.375	2.626	0	50	CFAA	
CC[C@@H](COC)n1cc(-c2ccc(OC)c(F)c2)nn1	2325772794	IHRCOUOXCCVEQS-NSHDSACASA-N	279.315	2.690	0	50	CFAA	
CCOc1cccc(-c2ncn(-c3ccccn3)n2)c1	2325818165	AAWGURJMALHHPB-UHFFFAOYSA-N	266.304	2.728	0	50	CFAA	
C[C@@](O)(CNCc1ccc2c(c1)CCC2)C1CCC1	2325842212	RMCXHUVXIINGEI-QGZVFWFLSA-N	259.393	2.816	0	50	CFAA	
N=c1[nH]c(Cl)cnc1-c1ccc2cnccc2c1	2325854706	QWMKVSGTDQBDCK-UHFFFAOYSA-N	256.696	2.758	0	50	CFAA	
Cc1cccnc1[C@H](C)NC1=NC[C@H]2CC[C@@H](C)CN12	2325864140	HRCWWEZIKPPCEY-KWCYVHTRSA-N	272.396	2.511	0	50	CFAA	
c1ccc2c(CN[C@H]3CCN(C4CC4)C3)cncc2c1	135378249	OOCMZNOFEOBOTD-HNNXBMFYSA-N	267.376	2.561	0	50	CFAA	
Cc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1C	58936	OHGUIZGDCCILFX-UHFFFAOYSA-N	295.294	2.802	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1	183746	KHKSGOZKLITAPF-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	
NC(=O)c1c(C(F)(F)F)cc(Cl)nc1Cl	1494933	KPMYDDLYJBPUEY-UHFFFAOYSA-N	259.014	2.506	0	50	CFAA	
COc1cc(NC(=O)C2CC2)c(OC)cc1Cl	4031084	MTCGFNHCICVMPR-UHFFFAOYSA-N	255.701	2.706	0	50	CFAA	
CCCCOn1c(C)c(C(C)=O)c2c3nonc3ccc21	22171182	MRORTIFIZLXKBD-UHFFFAOYSA-N	287.319	2.917	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c1OC	22018091	ALDVPIHLUBBLNN-QRTARXTBSA-N	291.391	2.660	0	50	CFAA	
CCN(CC)CCn1ccnc1-c1ccc(C(=O)O)cc1	67983442	QJCXXCXNHCCUKN-UHFFFAOYSA-N	287.363	2.590	0	50	CFAA	
COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O	26981407	PHMHDRYYFAYWEG-NSCUHMNNSA-N	258.273	2.982	0	50	CFAA	biogenic,in-vitro
CCCc1nc(C)cc(OCc2ccon2)c1C(=O)OC	253431421	VPXXCAMMCYRDQH-UHFFFAOYSA-N	290.319	2.696	0	50	CFAA	
O=C(O)CSc1ncc(C(F)(F)F)cc1Cl	169099	IAMIKJTZALCGDG-UHFFFAOYSA-N	271.647	2.931	0	50	CFAA	
CCOC(=O)c1cn(C(=O)OCC)c2ccccc12	401285	STGDFOXKQQBFOV-UHFFFAOYSA-N	261.277	2.823	0	50	CFAA	biogenic
C[C@H]1Cc2cccc3c(=O)c(C(=O)N4CCCCC4)cn1c23	35257852	SEEHQAISCUOBGW-LBPRGKRZSA-N	296.370	2.745	0	50	CFAA	
COCc1ccc(C(=O)N2CC(c3cccnc3)C2)s1	72150704	DJQWNPSZNMRUAQ-UHFFFAOYSA-N	288.372	2.529	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NC(=O)c2ccc3cc[nH]c3c2)n1	79693828	XDSQOTJXRVIUOB-LBPRGKRZSA-N	296.374	2.800	0	50	CFAA	
CNc1cc(-c2cc(C)c3nc(C)nn3c2)c2cc[nH]c2n1	72168752	JIPNJXVKUJAKKQ-UHFFFAOYSA-N	292.346	2.931	0	50	CFAA	
C[C@H](C(=O)Nc1ccccc1Cl)N1[C@H]2CC[C@H]1COC2	459780652	YQNBJDGYWZRDKL-WOPDTQHZSA-N	294.782	2.530	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1F)NCc1ccccn1	71376303	LNXPXWMJSYFFIJ-UHFFFAOYSA-N	278.714	2.733	0	50	CFAA	
Cn1nccc1[C@H]1CCCN(Cc2ccc3c[nH]nc3c2)C1	367467300	LWABXJSTBXPJHR-HNNXBMFYSA-N	295.390	2.676	0	50	CFAA	
O=C([C@H]1CCCc2n[nH]cc21)N1CCC2(CCC2)CC1	367801767	JIZNOOQRRHDPOV-LBPRGKRZSA-N	273.380	2.622	0	50	CFAA	
CC[C@@H](Nc1cnn(C)c1)c1ccc2c(c1)OCCO2	157333253	BZPJRSBIYSIUHD-CYBMUJFWSA-N	273.336	2.755	0	50	CFAA	
COC(=N)c1nn(Cc2ccccc2F)c2ncccc12	138188919	WSKGRWHECMNHBT-UHFFFAOYSA-N	284.294	2.590	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)C[C@H]1CCOC1	426627685	LLIIOSNUOXIJRH-CQSZACIVSA-N	276.380	2.637	0	50	CFAA	
CC(C)c1csc(-c2nc([C@@H]3CCOC3)no2)n1	96136073	XEJCXHZHKLDTKC-MRVPVSSYSA-N	265.338	2.820	0	50	CFAA	
c1ccc(-c2cc(-c3nc([C@@H]4CCOC4)no3)on2)cc1	96139703	XUBDNHLABFFBCK-LLVKDONJSA-N	283.287	2.896	0	50	CFAA	
COc1ccc(NC(=O)NC[C@H]2CCCCCN2)c(C)c1	97547446	VSCVBXWXIWVLBT-CYBMUJFWSA-N	291.395	2.657	0	50	CFAA	
C[C@@H](CCn1cccn1)Nc1nccc(-c2ccccn2)n1	96149376	FIKRLCRITCWOIG-ZDUSSCGKSA-N	294.362	2.626	0	50	CFAA	
CCOC(=O)[C@H](c1cccs1)N1CCCCC1	96026395	ZLMIKLPZWQLJDK-LBPRGKRZSA-N	253.367	2.838	0	50	CFAA	
O=c1nc([C@@H]2CCCCN2Cc2ccc(Cl)s2)[nH][nH]1	295309428	NAQOBXPAOXLNHZ-VIFPVBQESA-N	298.799	2.540	0	50	CFAA	
C[C@@H](C(=O)Nc1ccccn1)N(C)C1Cc2ccccc2C1	244734289	NCTWTSNKKSJGBV-ZDUSSCGKSA-N	295.386	2.508	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)Nc1cccc(CN)c1	299793268	IFHDGHYFTSQJIQ-OAHLLOKOSA-N	291.395	2.568	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccc(CO)cc1)C1=CCCCC1	828823351	NLFVCJWIQNVDSM-CYBMUJFWSA-N	273.376	2.727	0	50	CFAA	
O=C(c1csc2c1CCCC2)N1CCc2nocc2C1	670473517	OJMVIAFPNZVZDV-UHFFFAOYSA-N	288.372	2.813	0	50	CFAA	
C=CC(=O)N1CCC(Cc2c(F)cccc2F)CC1	1335867082	OIZLQYVNFQNXMH-UHFFFAOYSA-N	265.303	2.932	0	50	CFAA	
C[C@](CO)(NC(=O)CCCc1ccccc1Cl)C1CC1	1362473367	LKMBJUZAHRRODY-MRXNPFEDSA-N	295.810	2.940	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(N)CCCCC[C@@H]12	1535645002	NPISOLQCJUHVDB-RISCZKNCSA-N	254.374	2.657	0	50	CFAA	
C[C@H](c1cccc(Cl)c1)N1CC[C@H](C(=O)O)C1	86789323	ZWPIZMPINOGBLZ-KOLCDFICSA-N	253.729	2.808	0	50	CFAA	
CC(C)(C)n1cc(CN2CCOc3cc(F)ccc32)nn1	191542025	QOOFXSWJAORMJL-UHFFFAOYSA-N	290.342	2.571	0	50	CFAA	
C[C@@H](C(=O)NCc1ccccc1)N1CCS[C@H](C)CC1	192188885	OHMOVNCMRHZCMP-KGLIPLIRSA-N	292.448	2.519	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N[C@H]2CCn3cncc3C2)CC(C)(C)C1	585122417	BQEGMBUUMMBEQR-RDBSUJKOSA-N	289.423	2.777	0	50	CFAA	
Cc1cc(O)nc(CNC(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)n1	585130196	KHUKEMHLCONNSI-PWSUYJOCSA-N	291.395	2.569	0	50	CFAA	
O=C(O)C[C@H](NC(=O)c1ccoc1)c1ccc(F)cc1F	776662729	WRVPGOQQAVZHPH-LBPRGKRZSA-N	295.241	2.504	0	50	CFAA	
CC(C)[C@H](Nc1ccc(C(=O)N(C)C)cn1)c1cccnc1	1163059789	SSKMQPXAYKREMJ-INIZCTEOSA-N	298.390	2.988	0	50	CFAA	
CC(C)n1cncc1CN(C)CCc1ccccn1	216137993	IKEYJLXURXINSL-UHFFFAOYSA-N	258.369	2.534	0	50	CFAA	
Cc1ccc(S[C@@H](C)C(=O)N[C@H]2CC[C@@H](N)CC2)cc1	1506400507	VQUJXZYNLQGEFR-MELADBBJSA-N	292.448	2.862	0	50	CFAA	
CC(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1	464818	SYCRBNLRUUVRIZ-UHFFFAOYSA-N	289.356	2.998	0	50	CFAA	
C[C@@H]1CN(C(=S)NCc2ccc(Cl)cc2)C[C@@H](C)O1	609502	DSSVHGUYUPYWQF-GHMZBOCLSA-N	298.839	2.824	0	50	CFAA	
CCCCN(CCCC)C(=O)c1csc(CO)n1	408521946	ARKSNCCPPJWFKA-UHFFFAOYSA-N	270.398	2.678	0	50	CFAA	
Cc1ncc(Cl)c(N2CCOc3ccccc3C2)n1	1704325254	GUHCPLMRFWTDAP-UHFFFAOYSA-N	275.739	2.837	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2cccc(F)c2)s1	1071888	STSFKVRHAAGKFT-UHFFFAOYSA-N	283.353	2.716	0	50	CFAA	
Cc1c(C)c2ccc(OCC(=O)OC(C)C)cc2oc1=O	454016	CJZDQSZLXWANSR-UHFFFAOYSA-N	290.315	2.740	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1	433863	WOEHPHGIOHNGKC-VFQZCJPISA-N	287.359	2.933	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2C2CCCCC2)C1	247248175	YDKCQXBLCJDOID-RDBSUJKOSA-N	279.380	2.526	0	50	CFAA	
Fc1cc(Br)ccc1[C@H]1NCCc2nc[nH]c21	12243804	KNINEJFEMKSAON-LLVKDONJSA-N	296.143	2.546	0	50	CFAA	
CN(C)C(=O)c1coc(COc2cccc3cccnc23)n1	12373279	DVLYGRHDCXGEIH-UHFFFAOYSA-N	297.314	2.504	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)OCCO2	16602255	OKMMEOYSGYORLI-AAEUAGOBSA-N	275.348	2.766	0	50	CFAA	
CN(C)CCN(C)Cc1ccc(Br)s1	19606983	DEDZOEHGZQSJRZ-UHFFFAOYSA-N	277.231	2.504	0	50	CFAA	
Cc1nc(SCc2nc3ccccc3[nH]2)[nH]c(=O)c1C	5126256	MDVATGILLXOJSS-UHFFFAOYSA-N	286.360	2.555	0	50	CFAA	
CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1	2465780	UMRHLHSVTPHFPQ-UHFFFAOYSA-N	288.303	2.854	0	50	CFAA	aggregator
Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1	5415194	WAJHSSMCJJXXER-UHFFFAOYSA-N	278.311	2.774	0	50	CFAA	
CCOc1ccc(CNC(=O)c2cc(C3CC3)n(C)n2)cc1	358204106	SXMUNNPYBVNKPE-UHFFFAOYSA-N	299.374	2.626	0	50	CFAA	
CC(C)N1C[C@H](Nc2ccc3ccccc3n2)CC1=O	264635615	CVAFVNDRIPZQMU-CYBMUJFWSA-N	269.348	2.656	0	50	CFAA	
CCC1(CNC(=O)c2cccc(OC)c2)CCOCC1	266662347	ILPMOVGWUPWHER-UHFFFAOYSA-N	277.364	2.632	0	50	CFAA	
CC1CCN(CCOCCOc2ccccc2)CC1	8750583	ZDEKAXKRPUFNIW-UHFFFAOYSA-N	263.381	2.814	0	50	CFAA	
Cc1cc(C)n2nc(NC(=O)c3sccc3C)cc2n1	1147106883	AJFMZWBPXBOMNH-UHFFFAOYSA-N	286.360	2.968	0	50	CFAA	
Cc1ccc([C@H](O)CNCc2cccc3c2CCOC3)cc1	872223153	CQUAAXROPCWPAE-LJQANCHMSA-N	297.398	2.891	0	50	CFAA	
CC1(C)CC2(C[C@@H]2NC(=O)c2coc(/C=C/C(=O)O)c2)C1	1875292447	IMXXOXLVESCKAW-PCAWENJQSA-N	289.331	2.686	0	50	CFAA	
CC[C@H](C)[S@@](C)(=O)=NC(=O)c1c(Cl)cnn1CC	1875299291	GSZRHVSZMCQUBV-DCXZOGHSSA-N	291.804	2.593	0	50	CFAA	
C(=C/c1ccccc1)\CN1CCN([C@H]2CCSC2)CC1	22455847	KPGDSVYIPIXFOR-PFWMLDTASA-N	288.460	2.823	0	50	CFAA	
c1ccc(CCN(Cc2ccncc2)C2CC2)nc1	271330448	FKMYLAZQPZJXQD-UHFFFAOYSA-N	253.349	2.684	0	50	CFAA	
O=C(c1cc2ccccc2s1)N1CC[C@@]2(CCNC2)C1	158255342	ZFLVJFICUFVDKR-MRXNPFEDSA-N	286.400	2.727	0	50	CFAA	
CCSC[C@H](C)N(C)C(=O)c1ccc(N)c(C)c1	170681292	OJPFQQGXGPCWEG-NSHDSACASA-N	266.410	2.791	0	50	CFAA	
CN(CCSc1ccccc1)C[C@H]1CCCN1C	92664661	LVSTWUUEAQEPJT-CQSZACIVSA-N	264.438	2.805	0	50	CFAA	
Nc1nc(C2CC2)nc(N2CCC[C@@H]2c2cccs2)n1	891513271	GUXGAQYKKOXKKQ-SNVBAGLBSA-N	287.392	2.734	0	50	CFAA	
CN1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1	129115	JUJHMOKRRJGJPV-UHFFFAOYSA-N	298.361	2.809	0	50	CFAA	
Cc1nc(NCCCC(=O)O)c2oc3ccccc3c2n1	2413766	IQPRWRGWKFQUBR-UHFFFAOYSA-N	285.303	2.961	0	50	CFAA	
CC(C)=CCC[C@@H](C)CN1CCC[C@H](C(N)=O)C1	216997	HOQCKIUZQZMDSN-KGLIPLIRSA-N	252.402	2.566	0	50	CFAA	
COCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	458260	KAUZJQYAVNAXRS-UHFFFAOYSA-N	267.634	2.944	0	50	CFAA	
Cc1ccc(NC(=S)NCCCn2ccnc2)cc1	2815633	GKZAVNVXUKYDFG-UHFFFAOYSA-N	274.393	2.568	0	50	CFAA	
Cc1cccnc1NC(=S)NCCc1ccccc1	2888581	NUSSXXRVDPANTG-UHFFFAOYSA-N	271.389	2.919	0	50	CFAA	
Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)ccc1O	6703481	VUNRPLPFDNFZEI-UHFFFAOYSA-N	294.314	2.534	0	50	CFAA	
Cc1ccccc1NC(=O)CCNC(=O)c1ccccc1	7609693	CVZHSRPCFLBIKP-UHFFFAOYSA-N	282.343	2.754	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CC[C@H]1C2	105190523	RXSFIKYJDZDXFU-MXFADWRWSA-N	285.343	2.733	0	50	CFAA	
CC(C)Cc1nnc(NCc2c(F)ccc(O)c2F)o1	225516516	YLVJDBYMQFTJNP-UHFFFAOYSA-N	283.278	2.864	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccc(Cl)cc2)CC1	8130533	TUCGIYQBXJDEEF-UHFFFAOYSA-N	280.799	2.944	0	50	CFAA	
O=C(O)C1CCC(CNCc2ccc(F)cc2)CC1	8556060	BOGMGZWIRREMBI-UHFFFAOYSA-N	265.328	2.806	0	50	CFAA	
Cc1nc(NCc2ncccc2C)c2nc(C)oc2n1	55154629	HVGBGTGYHFTQBN-UHFFFAOYSA-N	269.308	2.550	0	50	CFAA	
COC1([C@H](C)NC(=O)c2cnc(C)nc2C(C)C)CCC1	416031666	UDCYKXGZXWJUQL-NSHDSACASA-N	291.395	2.596	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1	117183358	KSRCCJRSTPEZHE-UHFFFAOYSA-N	266.297	2.605	0	50	CFAA	
COC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1	22064233	JFMZFATUMFWKEA-HXUWFJFHSA-N	288.368	2.698	0	50	CFAA	in-vitro
C[C@@H](Cn1ccc(-c2ccccc2Cl)n1)C(=O)N(C)C	60202648	GTBQXMQMGJFUFC-NSHDSACASA-N	291.782	2.928	0	50	CFAA	
COc1cccc(C=O)c1OC(=O)c1cccs1	310027	YXWXCNWWOKMUQA-UHFFFAOYSA-N	262.286	2.788	0	50	CFAA	
CN(Cc1cc(C2CC2)[nH]n1)C(=O)c1cccc(N(C)C)c1	218867982	JASJDJVWGKXWSP-UHFFFAOYSA-N	298.390	2.625	0	50	CFAA	
Nc1ccnc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)n1	71763367	PWLOECIQGHVFQL-CQSZACIVSA-N	298.390	2.506	0	50	CFAA	
Cc1cc(C(=O)O)n(-c2ccccc2Br)n1	76477377	WGWDEAVUWBVQKN-UHFFFAOYSA-N	281.109	2.641	0	50	CFAA	
CNC(=O)C1CCC(NC(=O)CC2CCC(C)CC2)CC1	359946744	MHGPIRIHIIJSNF-UHFFFAOYSA-N	294.439	2.624	0	50	CFAA	
c1ccc(-c2cc(CN3CC(c4ccncc4)C3)on2)nc1	72162953	HXQNJNGPVKGVSD-UHFFFAOYSA-N	292.342	2.731	0	50	CFAA	
CC[C@@H](CNc1cc(C)nc2c(C)c(C)nn12)N(C)CC	72432553	RANPUAVRXYXUEM-AWEZNQCLSA-N	289.427	2.797	0	50	CFAA	
Cc1cc(N2CC[C@@H](c3ccccc3)[C@@H](CO)C2)ccn1	376261401	ASEJSKNKGQMMKS-AEFFLSMTSA-N	282.387	2.992	0	50	CFAA	
COc1cc(OC)cc(-c2nccnc2N2CCCC2)c1	215064404	NPLRSPJFEIHZLU-UHFFFAOYSA-N	285.347	2.761	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N(C)[C@H]2CCCC[C@@H]2O)c1	72446738	FTCHBVUEJSRIPZ-KBMXLJTQSA-N	291.391	2.524	0	50	CFAA	
CC[C@H](Cn1ccnc1)n1cnc2c(C)cccc2c1=O	32565308	TWXJBBXDAISQRD-CYBMUJFWSA-N	282.347	2.553	0	50	CFAA	
Cn1ccc(/C=C/C(=O)N2CC=C(c3ccccc3)C2)c1	369731300	UOHZURRENDFIFB-BQYQJAHWSA-N	278.355	2.964	0	50	CFAA	
C[C@H](OC1CCCCCC1)C(=O)N1CCCC[C@H]1C(=O)O	128595908	FLKZHCCUBFOUJP-JSGCOSHPSA-N	297.395	2.580	0	50	CFAA	
CC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccccc1	34122541	WOGUASPHMADVMU-AWEZNQCLSA-N	265.309	2.511	0	50	CFAA	biogenic,in-vitro
CCN(C)c1cc(-c2ccccc2F)nc2ccnn12	72154093	UFVMNFBKNGGGOV-UHFFFAOYSA-N	270.311	2.992	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@@H](C)SC)s1	79003338	FWSTUANXHUSMMB-MRVPVSSYSA-N	273.427	2.961	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(NCC[C@H]3CCOC3)n2n1	72462670	CFAYCCHNLYBQQK-ZDUSSCGKSA-N	288.395	3.000	0	50	CFAA	
c1ccc(C[C@H]2CCCN(Cc3csnn3)C2)cc1	378354132	YVDRVZBQXFIIRU-CQSZACIVSA-N	273.405	2.993	0	50	CFAA	
C[C@@H]1CC2(CCC2)CN1[C@@H]1CCN(C(C)(C)C)C1=O	335111094	MMLWCZOQTCOELB-CHWSQXEVSA-N	264.413	2.650	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)NC[C@H]1CCCO1	285603986	CBEJGWMJNDYYSR-LLVKDONJSA-N	251.326	2.620	0	50	CFAA	
CO[C@@H]1C[C@H](N(C)Cc2ccc(C(=O)O)cc2)C12CCC2	263364291	VNZBVRVWWDDADA-LSDHHAIUSA-N	289.375	2.774	0	50	CFAA	
Cn1ccnc1[C@H]1CCCN(CCC(F)(F)C(F)F)C1	82126036	HOKGVTQSOWWBDJ-JTQLQIEISA-N	293.308	2.890	0	50	CFAA	
CC[C@@H](NC(=O)Nc1ccccc1)c1ncnn1CC	97679832	CKUOODOEKLYZTK-GFCCVEGCSA-N	273.340	2.571	0	50	CFAA	
CC(C)Cc1noc([C@@H](C)NC(=O)c2cc(Cl)c[nH]2)n1	426584871	TWVIIZILEWLODT-MRVPVSSYSA-N	296.758	2.741	0	50	CFAA	
O=C(NCc1ccon1)c1ccc([C@H]2CCCO2)s1	97574986	JFIHKUFRYANELN-SNVBAGLBSA-N	278.333	2.518	0	50	CFAA	
CN1CCC[C@@H]1CCNC(=O)Nc1ccc(F)c(F)c1	95508414	AUAJURVHPRPSGW-LLVKDONJSA-N	283.322	2.571	0	50	CFAA	
CCOc1nccnc1N1CCC[C@@H]1c1cccnc1	541899028	NSGSAHVEEPSQGY-CYBMUJFWSA-N	270.336	2.612	0	50	CFAA	
CCN(C)C1(CNC(=O)[C@H]2CCOC(C)(C)C2)CCCC1	534581029	DXOUNPCESHMLSU-AWEZNQCLSA-N	296.455	2.572	0	50	CFAA	
O=Cc1ccn2c(CC3CC3)nnc2c1C(F)(F)F	148328991	MMEDMRBTQMZXJI-UHFFFAOYSA-N	269.226	2.513	0	50	CFAA	
Cc1cc([C@H]2CCCCN2Cc2nnc(C)s2)no1	299796340	QTVIAPJAVZJHBX-GFCCVEGCSA-N	278.381	2.870	0	50	CFAA	
COc1ccc(-c2ccc(-c3cc[nH]c(=N)n3)cn2)cc1	390822277	UQSYKKKZHIQRFN-UHFFFAOYSA-N	278.315	2.627	0	50	CFAA	
FC1CCN(Cc2cccc(Cn3cccn3)c2)CC1	826537182	QCYHUWKCLLHJSV-UHFFFAOYSA-N	273.355	2.865	0	50	CFAA	
C[C@@H](NC(=O)CN(C)C1CCCC1)C1=CCCCC1	827989716	ZHIJNPPCMLEVMH-CYBMUJFWSA-N	264.413	2.866	0	50	CFAA	
CN(Cc1cscn1)C(=O)c1cccc2c1CCC2=O	584893923	IAVZXNKOBRAVRE-UHFFFAOYSA-N	286.356	2.544	0	50	CFAA	
CCOc1ccc(CN(C)Cc2nc(C(C)C)no2)cn1	670474098	TZBBLFKREJJVML-UHFFFAOYSA-N	290.367	2.619	0	50	CFAA	
CSc1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1	133438529	HBBKHYQGUMKVCS-ZIAGYGMSSA-N	279.405	2.784	0	50	CFAA	
Oc1cc(Cl)c(I)nc1Cl	66054325	MQVZYFNBLGHQLG-UHFFFAOYSA-N	289.887	2.699	0	50	CFAA	in-vitro
CCOc1ccc(CN(CC)C(=O)[C@H](CC)OC)cc1	952985862	BCGPDMRQKRPLPJ-HNNXBMFYSA-N	279.380	2.859	0	50	CFAA	
COc1cccc(CNc2nc(CC(C)C)ns2)n1	185300963	RQMCFMNEAAWERB-UHFFFAOYSA-N	278.381	2.752	0	50	CFAA	
CSc1nnc(Cn2ccc(=O)c3sccc32)s1	169996172	ZTMODOWICIJQPG-UHFFFAOYSA-N	295.414	2.685	0	50	CFAA	
Cc1ccc(C2CC(NCC3(C)OCCCO3)C2)cc1	190652295	AOCRQYGBWQTFPV-UHFFFAOYSA-N	275.392	2.984	0	50	CFAA	
CCc1ccc(CC(=O)N2CCc3ccccc3CC2)nc1	668832033	WTRIGAISKLTYCN-UHFFFAOYSA-N	294.398	2.814	0	50	CFAA	
C[C@H](Nc1nc2cccc(F)c2o1)c1ccn(C)n1	1651136203	LTTKWPPUWCYRBQ-QMMMGPOBSA-N	260.272	2.874	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2sccc2C)C[C@@H]1N(C)C	212539394	JXDJDBSYSCIVDS-STQMWFEESA-N	280.437	2.859	0	50	CFAA	
CC(C)c1n[nH]c(CNc2cc(Br)ccn2)n1	450623400	LWWQBGCNCMOISL-UHFFFAOYSA-N	296.172	2.698	0	50	CFAA	
CCc1cc(NC2CCC(F)(F)CC2)n2ncnc2n1	341352719	NKYOQDPTBQKYET-UHFFFAOYSA-N	281.310	2.677	0	50	CFAA	
Cn1c(N2CC[C@@H](OC(F)F)C2)nc2ccc(F)cc21	1875263908	VPDYFKUYYLLPPB-SECBINFHSA-N	285.269	2.530	0	50	CFAA	
CC(C)Cc1noc([C@H](C)Nc2ncnc3cc[nH]c23)n1	1772813481	CVCMSYFGUAYHBF-VIFPVBQESA-N	286.339	2.713	0	50	CFAA	
CCOc1ccc(CNCCCN(CC)CC)cc1	13734206	RSCVMFZSUJKAEE-UHFFFAOYSA-N	264.413	2.907	0	50	CFAA	
CCN(CC)c1ncccc1CNC1CCSCC1	12571138	UQIZZOXHMCUEDN-UHFFFAOYSA-N	279.453	2.913	0	50	CFAA	
CCN1CCN(C(=O)c2csc3c2CC[C@H](C)C3)CC1	16604575	QJHUDEYGFGOGIJ-LBPRGKRZSA-N	292.448	2.651	0	50	CFAA	
CCc1ccccc1NC(=O)C(=O)NCc1ccccc1C	2812056	WBBMAMCOPUTKQJ-UHFFFAOYSA-N	296.370	2.812	0	50	CFAA	
C[C@@H](NC(=O)C(=O)Nc1ccccc1)c1ccccc1	2962627	KXUYUSTYIZYVEK-GFCCVEGCSA-N	268.316	2.503	0	50	CFAA	
O=C(O)c1occc1CNC(=O)[C@H]1C[C@H]1C1CCCCC1	659200608	JRJKLFIBODBRKC-STQMWFEESA-N	291.347	2.810	0	50	CFAA	
COc1cc(Cl)cc2c1O[C@@]1(C)C[C@H]2NC(=O)N1C	234804137	WJFKUELSCCVWRL-RNCFNFMXSA-N	282.727	2.543	0	50	CFAA	
Cc1[nH]nc(-c2nc([C@H]3CCOC[C@@H]3C)no2)c1Cl	1875298669	JEFOOFPFAYUOAA-XPUUQOCRSA-N	282.731	2.562	0	50	CFAA	
CC[C@H](C)n1nccc1NC(=O)Nc1cnn(C)c1C	1875256990	PZDFBFLLVVOLBG-VIFPVBQESA-N	276.344	2.540	0	50	CFAA	
O=C(c1cnc2n1CCC2)N1CC=C(c2ccccc2)CC1	1875267523	BDDPQYRIERDNEC-UHFFFAOYSA-N	293.370	2.759	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/CNC(=O)OC(C)(C)C)C1	1875337798	GBVFQCMEZWIKNP-AMRKSYTLSA-N	296.411	2.572	0	50	CFAA	
Cc1c(C(=O)O)cccc1-c1cccc(CN2CC(O)C2)c1	1875303769	MFRAPHNAXDRDKT-UHFFFAOYSA-N	297.354	2.537	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)nc1	1875381230	OCINYYQWCHSRBH-VLIAUNLRSA-N	297.358	2.742	0	50	CFAA	
C[C@@]1(Cc2ccccc2)CCCN1c1ncc(C=O)cn1	882196185	GDYNVZXNVQEXLL-KRWDZBQOSA-N	281.359	2.891	0	50	CFAA	
CC[C@@]1(C)C=C(C(=O)NCC2CCN(CC3CC3)CC2)C1	1776006867	YBNRAMYXKPORBR-SFHVURJKSA-N	290.451	2.971	0	50	CFAA	
O[C@@H]1CN(CC2CCC(C(F)(F)F)CC2)CC12CC2	334447780	NDEWTUUODSAJEK-HTAVTVPLSA-N	277.330	2.812	0	50	CFAA	
COC(=O)c1sc(NC[C@@H]2CC[C@H](C3CC3)O2)nc1C	722314964	KOUCBPYBWFOIFR-WDEREUQCSA-N	296.392	2.608	0	50	CFAA	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1	29179	QLQSOZHLFULCFT-UHFFFAOYSA-N	253.367	2.640	0	50	CFAA	
Cc1ccc(NC(=O)COC(=O)c2ccccc2F)cc1	130687	MPUNFURLZMBQPL-UHFFFAOYSA-N	287.290	2.930	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NC(C)(C)C)c(C)c1	261084	PSKKPGVWFYBAIT-UHFFFAOYSA-N	255.383	2.689	0	50	CFAA	
NC(=O)CSCc1c(Cl)cccc1Cl	470513	JTNZOQSKSBVTCZ-UHFFFAOYSA-N	250.150	2.712	0	50	CFAA	
O=C(O[C@H]1CCc2ccccc2C1=O)c1ccccc1O	528403	KBKCSNLMHHVGBM-HNNXBMFYSA-N	282.295	2.747	0	50	CFAA	
Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1	2846084	VYYHRKXFEWQHDT-UHFFFAOYSA-N	251.285	2.725	0	50	CFAA	
CCOC(=O)CCCNCc1ccccc1Cl	3028191	CSUWGYUYVMLYOS-UHFFFAOYSA-N	255.745	2.773	0	50	CFAA	
O=C(COc1ccc(F)cc1)NCc1ccccc1F	7754499	ZAOKKPQWEHQHAA-UHFFFAOYSA-N	277.270	2.660	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CNCCCO)o1	225392017	XKHZBGXIERFNJX-UHFFFAOYSA-N	263.312	2.866	0	50	CFAA	
COc1ccc(-c2c[nH]c([C@@H]3CC(=O)N(C(C)C)C3)n2)cc1	23231654	ZWVAMHLFYDQZMJ-CYBMUJFWSA-N	299.374	2.810	0	50	CFAA	
O=C(Nc1nccc2ccccc12)c1cn2cccnc2n1	20560527	RRNGOUOUIFMXNR-UHFFFAOYSA-N	289.298	2.530	0	50	CFAA	
O=C1CCCN1CCN1CCC[C@H]1/C=C/c1ccccc1	253425518	FLQYHCCYMNXOPI-DVQDXYAYSA-N	284.403	2.787	0	50	CFAA	
Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1	29053963	BTCFFMPDIBWZLF-UHFFFAOYSA-N	281.237	2.935	0	50	CFAA	
CSCC[C@@H]1CC(=O)Nc2cc(O)c(C)cc21	65429951	WDXNUYMMZPFGAT-SECBINFHSA-N	251.351	2.880	0	50	CFAA	
NC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1	1391034	MZDZXABCBJBFJY-UHFFFAOYSA-N	283.114	2.651	0	50	CFAA	
C[C@H](O)Cn1ccnc1-c1ccc2cccc(F)c2n1	71764927	FRNCEGVFROGVOL-JTQLQIEISA-N	271.295	2.618	0	50	CFAA	
CC(C)c1cc(NC[C@@H](C)N2CCCC2)n2nccc2n1	72144951	RZVYLFQMNDDSJV-CYBMUJFWSA-N	287.411	2.749	0	50	CFAA	
C[C@H](NC[C@@H](C)O)c1ccc(Br)cc1F	128305558	GZPPJMCUWTXURT-SFYZADRCSA-N	276.149	2.620	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CCCC[C@@H]3CN)c(C)nc2c1	237887872	UWHLQSGKWLIRON-OAHLLOKOSA-N	297.402	2.805	0	50	CFAA	
COCCn1ccnc1CN(C)Cc1cccc(Cl)c1	216078063	PWKJJOGXGHZLIJ-UHFFFAOYSA-N	293.798	2.815	0	50	CFAA	
O=C(O[C@H]1[C@H]2C[C@H]2[C@H]2CC[C@H]21)c1ccc([N+](=O)[O-])cc1	43761518	XFYNKJPLHHQMCC-ZUWCUPBKSA-N	273.288	2.796	0	50	CFAA	
COc1ccccc1N1CCN(c2cnccn2)CC1(C)C	77489310	KEDCOIRJROSEIQ-UHFFFAOYSA-N	298.390	2.590	0	50	CFAA	
C[C@@H](O)c1cn(C2CCN(C3CCCCCC3)CC2)nn1	48159135	MWICJWQJNUOKDF-CYBMUJFWSA-N	292.427	2.691	0	50	CFAA	
C[C@H](N(C)C(=O)c1ccc(-n2ccnc2)nc1)C1(C)CC1	176250586	BURGIZKYWIMBLY-LBPRGKRZSA-N	284.363	2.528	0	50	CFAA	
Cc1ccc(C(=O)Nc2cc(C3CC3)n(C)n2)c(O)c1	290649529	WOBITTWXJJXZON-UHFFFAOYSA-N	271.320	2.564	0	50	CFAA	
CCCc1nc(-c2noc([C@@H]3CCc4[nH]ncc4C3)n2)co1	289136803	NNWXNFNMYJOTDJ-SECBINFHSA-N	299.334	2.673	0	50	CFAA	
C[C@H](NC(=O)N1CCC(F)CC1)c1ccccc1	426641608	WQMBOLVLQYMBMR-NSHDSACASA-N	250.317	2.891	0	50	CFAA	
Cc1cc(C)n(CCCC(=O)NCCc2ccc(C)o2)n1	223502839	LRTFTLRSEBXAOK-UHFFFAOYSA-N	289.379	2.540	0	50	CFAA	
Cc1ccccc1CNC(=O)CC[C@@H](C)N1CCCC1	426738984	DPTIYPYRTYDXKR-OAHLLOKOSA-N	274.408	2.876	0	50	CFAA	
CO[C@@H]1COCC[C@H]1Nc1ccnc2c(F)cc(F)cc12	223133822	IGSYYOCYAOVAJV-ZIAGYGMSSA-N	294.301	2.729	0	50	CFAA	
CCc1ccc(CNC(=O)c2ncn(C(C)(C)C)n2)s1	292607294	MRFOIKOSBKEYCJ-UHFFFAOYSA-N	292.408	2.587	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](c2ncccc2C)C2CC2)on1	97307775	HVUCNKRKKXFQSW-CQSZACIVSA-N	271.320	2.568	0	50	CFAA	
CNC(=O)c1ccc(OC)c(-c2ccccc2N(C)C)c1	426575139	QJDGENMAUMMUJZ-UHFFFAOYSA-N	284.359	2.788	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(CCc2cnccn2)C1	91536733	JPJJQUUGOBHPOI-SFHVURJKSA-N	295.386	2.599	0	50	CFAA	
Cc1ncncc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2	97446985	AGWWCXXVBPGSDI-MLGOLLRUSA-N	273.380	2.826	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2cccc3ccc(C)nc23)C1	237247209	HLNHULOPKUQXFD-AWEZNQCLSA-N	297.402	2.615	0	50	CFAA	
COc1ncc(-c2ccc([C@@H](C)OC)cc2)c(OC)n1	96139375	IJDWCZFKXSPXAW-SNVBAGLBSA-N	274.320	2.868	0	50	CFAA	
C[C@@]1(C(=O)NCCCc2ccccn2)C[C@H]2CC[C@H]1C2	626213755	KHXZGQXSLQIBFQ-GRDNDAEWSA-N	272.392	2.957	0	50	CFAA	
C[C@H](CN)CC(=O)N1C[C@@H](C)C[C@H]1c1ccccc1F	299738812	GTXYXVGVZMHMPQ-HUBLWGQQSA-N	278.371	2.720	0	50	CFAA	
O=C1N[C@@H]2c3ccc(Cl)cc3C(=O)N2c2ccccc21	252500036	SMFPIHBPRRJBLV-ZDUSSCGKSA-N	284.702	2.742	0	50	CFAA	
Cc1cccc(Cn2c[n+](CCc3ccccc3)cn2)c1	252497276	QCVBNKGUFOLJIV-UHFFFAOYSA-N	278.379	2.770	0	50	CFAA	
CC[C@H](NC(=O)c1oc(C)nc1C)c1cc(C)ccn1	534586726	IXSWOUCHDADQAM-LBPRGKRZSA-N	273.336	2.876	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)CCC(F)(F)F)C1	822973957	RZVMFFJAKYUYKD-SNVBAGLBSA-N	267.291	2.604	0	50	CFAA	
CCCO[C@H](C)CNC(=O)N(CC)Cc1ccc(C)o1	584885916	GFRFTPJQZPKYDU-CYBMUJFWSA-N	282.384	2.935	0	50	CFAA	
Nc1c2c(nc3c1cnn3-c1cccc(F)c1)CCCC2=O	584906256	REVLTGNQUSXYQH-UHFFFAOYSA-N	296.305	2.661	0	50	CFAA	
O=C(O)c1ccc(-c2cc(C(=O)O)ccc2F)cc1	65339803	VBAURUWJCUZANA-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	in-vitro
CCCCn1c(O)nnc1SCc1cccc(N)c1	408526072	UHEZPEHTHKSQJX-UHFFFAOYSA-N	278.381	2.658	0	50	CFAA	
Cc1ccccc1CCCn1c(C)c(C)ncc1=O	170602020	FCINJMOVVYOYSO-UHFFFAOYSA-N	256.349	2.801	0	50	CFAA	
Cc1cc(C(=O)N=c2[nH][nH]cc2C2CC2)c(C)s1	648978261	NJOSZJYDUNLDGY-UHFFFAOYSA-N	261.350	2.640	0	50	CFAA	
O=c1ccn(CCO[C@H]2CCCCO2)c2ccsc12	194717199	OMXOALTZMYFTSH-ZDUSSCGKSA-N	279.361	2.606	0	50	CFAA	
Cc1cccn2cc(CC(=O)N[C@@H](C)C3CCCC3)nc12	581987217	LSQXIIMKMOTKTI-ZDUSSCGKSA-N	285.391	2.880	0	50	CFAA	
C[C@@H](O)CN(Cc1ccc(Cl)cc1Cl)C[C@@H](C)O	757397	BNUNIMZITWKVNR-NXEZZACHSA-N	292.206	2.557	0	50	CFAA	
CN(CCCC1CCCC1)c1nccnc1C(=O)O	1506398057	UIEMUHCGJPJRFF-UHFFFAOYSA-N	263.341	2.581	0	50	CFAA	
Cn1/c(=N/C(=O)c2ccc(Cl)cc2)[nH]c2ccccc21	241428	QEALJIMTUUESEP-UHFFFAOYSA-N	285.734	2.901	0	50	CFAA	
CC(C)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1	12382927	HIOXPMHHMYCDNO-CYBMUJFWSA-N	263.337	2.649	0	50	CFAA	
O=S(=O)(Cc1c(Cl)cccc1Cl)NC1CC1	13680879	ABOKOJJUWSBUNG-UHFFFAOYSA-N	280.176	2.575	0	50	CFAA	
COc1ccc(C[C@@H]2C(=O)Nc3ccccc32)c(OC)c1	15017131	GAUHBPNPZLFTRA-AWEZNQCLSA-N	283.327	2.982	0	50	CFAA	biogenic
C[C@H](c1nc([C@H]2CCOC2)no1)c1cccs1	120115813	PBHNZUWOSJKPGY-IUCAKERBSA-N	250.323	2.787	0	50	CFAA	
CN(CCOC(=O)/C=C/c1ccco1)C(C)(C)C	1834980	ISVFMURJLARZKZ-BQYQJAHWSA-N	251.326	2.566	0	50	CFAA	
O=C1C[C@H](c2cccc(O)c2)c2cc3c(cc2N1)OCO3	1461183	AWTQENNHOKTWDF-LLVKDONJSA-N	283.283	2.595	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1onc(C)c1Cl	6738094	GATQNMVIKYJIFM-UHFFFAOYSA-N	294.694	2.675	0	50	CFAA	
CC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1	4998188	OALWNPOZVFXYSL-UHFFFAOYSA-N	273.336	2.670	0	50	CFAA	
Cc1nn(C)c2c1C(c1ccccc1)=NCCS2	96027592	FPLWZLOUQMMLES-UHFFFAOYSA-N	257.362	2.672	0	50	CFAA	
CCOC(=O)CC(=O)c1ccc(Br)cc1	2559803	PBDYXCKRDRCJDC-UHFFFAOYSA-N	271.110	2.585	0	50	CFAA	in-vitro
Cc1cc(C(=O)N2CC3(CCC3)[C@H]2C2CC2)nn1C(F)F	334754647	DFQZPXUXVJGFQJ-GFCCVEGCSA-N	295.333	2.991	0	50	CFAA	
NCc1nc(CCCOc2cccc3ccccc23)no1	822956709	ONDMTAZNRGJKSB-UHFFFAOYSA-N	283.331	2.693	0	50	CFAA	
Cc1[nH]nc2c1CCCN2Cc1coc(C2CC2)n1	934311104	DQCGPHOFAOALTE-UHFFFAOYSA-N	258.325	2.536	0	50	CFAA	
CCn1cnc(CN2CCC[C@@H]2c2cccnc2)c1	1875292455	ITUXZISKVOTNKA-OAHLLOKOSA-N	256.353	2.635	0	50	CFAA	
C[C@@H](O)CCCN[C@@H](c1ccc(O)cc1)c1cccnc1	1875273846	WCBHJEYDHMMRDL-DYVFJYSZSA-N	286.375	2.627	0	50	CFAA	
CC(C)=C=CC(C)(C)[C@H](C)N[C@@H]1CCc2ncnn2C1	1875275018	ODZJFBOBYWZSST-UONOGXRCSA-N	274.412	2.719	0	50	CFAA	
CC(C)(C)CNC(=O)c1cccc2nc(O)ccc12	1875321897	AHJDLKJDJDMMIV-UHFFFAOYSA-N	258.321	2.716	0	50	CFAA	
C=CC(=O)NCCc1c[nH]c2ccc(OCCC)cc12	1875374931	KCKMRUSFOABHSG-UHFFFAOYSA-N	272.348	2.801	0	50	CFAA	
OC[C@@H]1CN(Cc2cnc3ccc(F)cn23)c2ccccc21	1875332450	RYCNHNVESUQUKW-LBPRGKRZSA-N	297.333	2.570	0	50	CFAA	
CN(CCc1nccs1)Cc1noc2c1CCCC2	157809438	ANWBIJBXDVOSLF-UHFFFAOYSA-N	277.393	2.684	0	50	CFAA	
O=C(NC[C@@H](CC1CC1)C(=O)O)c1ccc(Cl)s1	405439959	DJRKCEPFLMZRIN-MRVPVSSYSA-N	287.768	2.632	0	50	CFAA	
CCc1nnc(NCCc2ccc(Cl)cc2)o1	91468392	HWXTULFAKRKUKT-UHFFFAOYSA-N	251.717	2.940	0	50	CFAA	
CC(C)(C)c1cn2c3ccccc3nc2n1CCCO	2466337	WSFKQUPNWGJVRQ-UHFFFAOYSA-N	271.364	2.969	0	50	CFAA	
Oc1nccn1-c1ccc(-c2cccc3[nH]ncc23)cn1	2325861609	VEDAGIWLAWYGLM-UHFFFAOYSA-N	277.287	2.516	0	50	CFAA	
CCC1=NN(C(=O)OC(C)(C)C)[C@](O)(c2ccncc2)C1	237508	POMFGVRVDIQELJ-OAHLLOKOSA-N	291.351	2.634	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2nccs2)c1C	461999	KXDNYKMTHVWHLH-UHFFFAOYSA-N	262.334	2.777	0	50	CFAA	
CC(C)CCNC(=O)c1ccc(Br)o1	475257	LTABCUBEMMSPDX-UHFFFAOYSA-N	260.131	2.818	0	50	CFAA	
CC(C)Oc1nccn2c(-c3ccc(O)cc3)cnc12	2356157468	MJFOMTGDQPFBQN-UHFFFAOYSA-N	269.304	2.889	0	50	CFAA	
COc1cccc2c(C)cc(N3CCCN(C)CC3)nc12	23633907	PEVWMKZIBKGNOF-UHFFFAOYSA-N	285.391	2.694	0	50	CFAA	
CC(C)c1nc(CN(C)C(=O)C(=O)c2ccco2)cs1	67773050	MQYPRYMYMDAIBQ-UHFFFAOYSA-N	292.360	2.701	0	50	CFAA	
Oc1ccc(-c2noc([C@@H]3CCCOCC3)n2)cc1F	350603695	GEGVYYUDPMTNCQ-SECBINFHSA-N	278.283	2.865	0	50	CFAA	
CCO[C@H](CNC(=O)[C@@H]1CC[C@@H](CC)O1)c1ccccc1	230250965	ZRRLCGZJJHTHBL-OWCLPIDISA-N	291.391	2.838	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)NCc2ccccn2)c1	65527742	QJLREALUCPPQRD-UHFFFAOYSA-N	268.360	2.947	0	50	CFAA	
CCn1nc(C)c([C@H](O)C(Cl)(Cl)Cl)c1C	74934400	ZWJYXYXMANYCIF-QMMMGPOBSA-N	271.575	2.923	0	50	CFAA	
CC[C@H]1CN(CCCF)CCC(=O)N1Cc1ccccc1	71422181	YSAZQINNDOBOOA-INIZCTEOSA-N	292.398	2.859	0	50	CFAA	
CC[C@H](C)OCC(=O)N1CCCC[C@H](SC)C1	152159191	DRYPJOMPLQSPRK-RYUDHWBXSA-N	259.415	2.546	0	50	CFAA	
C[C@@H]1CN([C@@H](C)C(=O)NCc2ccccc2Cl)C[C@@H]1C	362430584	NXPVYZASVCEBFE-XQQFMLRXSA-N	294.826	2.933	0	50	CFAA	
CC1(C)C[C@H]2C(C)(C)OC(=O)[C@@]2(Br)C1	71786128	YAYULRDOPQASIL-WRWORJQWSA-N	261.159	2.892	0	50	CFAA	
Cc1cnc(C(=O)N(C)Cc2cccc3ncccc23)cn1	77379710	GXNIBVIDEIYVCB-UHFFFAOYSA-N	292.342	2.605	0	50	CFAA	
C[C@@H](c1ccccc1)c1nccn1CCSc1cn[nH]n1	71748408	NEELYWJHZKHURV-LBPRGKRZSA-N	299.403	2.945	0	50	CFAA	
CN(Cc1ccoc1)C(=O)[C@H]1CCc2ccccc2O1	336280195	PICFEYMUZSPXTE-OAHLLOKOSA-N	271.316	2.632	0	50	CFAA	
CC1(C(=O)N2CCOc3cccc(F)c3C2)CCC1	336249730	ZRAITCUOAXSWQK-UHFFFAOYSA-N	263.312	2.737	0	50	CFAA	
CN1CCC(CC(=O)NCCC2=CCCCC2)CC1	71376267	OUDMNTWJURAYRJ-UHFFFAOYSA-N	264.413	2.725	0	50	CFAA	
Cc1ccc(-n2nc(C)cc2NC(=O)c2ccsc2)nn1	175803866	MXBMOJJOJUNMED-UHFFFAOYSA-N	299.359	2.593	0	50	CFAA	
O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1	49048730	PNYYVHOTXOEBEV-UHFFFAOYSA-N	296.396	2.513	0	50	CFAA	
C[Si](C)(CCCOCCN)c1ccc(Cl)cc1	195803433	XLLJTODYWFJTMI-UHFFFAOYSA-N	271.864	2.621	0	50	CFAA	
COC(=O)/C=C/c1ccc(Br)c(F)c1	97756903	ULGIOTJDPBAMSH-HWKANZROSA-N	259.074	2.774	0	50	CFAA	
CO[C@@H]1CCCN(c2cc(N(C)c3ccccc3)ncn2)C1	292522097	PCGKXUZOGZDFMI-OAHLLOKOSA-N	298.390	2.860	0	50	CFAA	
CC[C@@H](Nc1nnc(C2CCC2)o1)c1cn2cccnc2n1	95381838	NJXUENZCIHZZCV-LLVKDONJSA-N	298.350	2.943	0	50	CFAA	
Cc1noc(C)c1CN(C)c1nc2c(s1)c(C)nn2C	96164513	WYMCTNQGGWCJQP-UHFFFAOYSA-N	291.380	2.579	0	50	CFAA	
C[C@H](O)Cc1c[nH]c2ccc(Br)cc12	141354416	KGYQXVCKOAUSHD-ZETCQYMHSA-N	254.127	2.854	0	50	CFAA	
COc1ccc2c(c1)C1(CC1)CN(Cc1cccnc1N)C2	295249934	WLTXLGUNJSTDAC-UHFFFAOYSA-N	295.386	2.720	0	50	CFAA	
O=C(CSCC1CC1)NCc1nc2c(s1)CCCC2	244718897	LSXAVRQBXDKESR-UHFFFAOYSA-N	296.461	2.781	0	50	CFAA	
Cc1n[nH]c(CN(C)C[C@]2(c3ccccc3)CC2(C)C)n1	244795785	RNORZTQCRGSCIV-KRWDZBQOSA-N	284.407	2.913	0	50	CFAA	
CCN(C(=O)NCc1c[nH]nc1C)C1CCCCC1	298660533	CQUFWAXWQAWSRN-UHFFFAOYSA-N	264.373	2.582	0	50	CFAA	
CCCCS(=O)(=O)N[C@H](CC)c1cc(C)ccn1	534591652	JDZIACGCFBJAEE-GFCCVEGCSA-N	270.398	2.561	0	50	CFAA	
Cc1nnc2ccc(C(=O)N[C@@H]3[C@@H](C)CCC[C@H]3C)cn12	263699621	MTERUUNPWYXMHW-HBYGRHMLSA-N	286.379	2.592	0	50	CFAA	
C[C@H](c1ncnn1Cc1ccccc1)N1CCCCC1	670439854	QBAFMXIPRXHQEZ-CQSZACIVSA-N	270.380	2.873	0	50	CFAA	
C=CC(=O)N1CCC[C@H](c2ccccc2OC)CC1	1338394485	LKAJOUORYCTBSP-ZDUSSCGKSA-N	259.349	2.977	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC(N)CC2)CC1	66054932	XLCNOLSVIODXPX-UHFFFAOYSA-N	268.401	2.905	0	50	CFAA	in-vitro
C[C@H]1CN(Cc2cc(Cl)cs2)CC[S@@](=O)C1	278565080	FUPLSWHZJLHBSO-XXFAHNHDSA-N	277.842	2.602	0	50	CFAA	
Cc1nc(C[C@@H]2CCCN(c3ccncc3C)C2)no1	191980476	LUKOSKUDLKAHIR-ZDUSSCGKSA-N	272.352	2.541	0	50	CFAA	
Cc1ccc(CS(=O)(=O)Nc2onc(C)c2C)c(F)c1	194609449	UZABCDNTOXDBCU-UHFFFAOYSA-N	298.339	2.681	0	50	CFAA	
Cc1c([C@H]2CCCN2Cc2ccc(O)cc2)cnn1C	195575896	KFPXNXWUZDLOGE-MRXNPFEDSA-N	271.364	2.771	0	50	CFAA	
CC(C)(C)OC(=O)NC1(c2cccc(N)c2)CCOCC1	715732819	OAFKYGHXDDASPU-UHFFFAOYSA-N	292.379	2.799	0	50	CFAA	
COc1cc(C)nc(N2CCC(c3ccc(C)nc3)CC2)n1	679933564	JQQBLAASWFLLPN-UHFFFAOYSA-N	298.390	2.881	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCc2cc(C(C)C)no2)n1	1506423812	WYCHLSMBACDNRO-GFCCVEGCSA-N	276.384	2.790	0	50	CFAA	
S=C(NCc1ccco1)Nc1ccc(Cl)cn1	610499	YKKNSFWEQIPPGG-UHFFFAOYSA-N	267.741	2.815	0	50	CFAA	
O=C(/C=C/c1ccccc1Cl)Nc1ncccn1	373227	USVUWLINQXYYDS-VOTSOKGWSA-N	259.696	2.782	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccncc1)CC(=O)N2	1069585	PTOMLSRRCVYJTE-NSHDSACASA-N	284.315	2.573	0	50	CFAA	
Cc1cnnc(N2Cc3cnc(C(C)(C)C)nc3C2)c1C	1857667060	QCBUGHTXNPXZIK-UHFFFAOYSA-N	283.379	2.701	0	50	CFAA	
CCN(CC)CCOC(=O)Nc1cc(C)ccc1OC	2171807	OCQDRDMRPDUCFO-UHFFFAOYSA-N	280.368	2.894	0	50	CFAA	
O=C(O)C1CCN(c2ncnc3c2oc2ccccc23)CC1	5164783	DZILGYLWRFMPOA-UHFFFAOYSA-N	297.314	2.677	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)Cc1ccc(Cl)cc1	14291424	KJZOLWMRMRLSAQ-VIFPVBQESA-N	261.774	2.558	0	50	CFAA	
O=C1NN=C(c2ccc(Cl)cc2)[C@@H]2CCCC[C@H]12	6332390	HWFUPBCYNWIKDD-NEPJUHHUSA-N	262.740	2.980	0	50	CFAA	
CC[C@H](C(=O)Nc1nnc(COC)s1)c1ccccc1	4558853	BNBAYAGZBYHWLB-NSHDSACASA-N	291.376	2.817	0	50	CFAA	
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	985403	FURUXTVZLHCCNA-AWEZNQCLSA-N	256.257	2.804	0	50	CFAA	endogenous,in-man
C[C@H](NC(=O)Cc1ccccc1F)c1ccncc1	5636354	WRWQWFWZRIAGKI-NSHDSACASA-N	258.296	2.641	0	50	CFAA	
CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)NC1=S	4845759	TVIQQOWGTDARLG-LCYFTJDESA-N	274.389	2.888	0	50	CFAA	
CN1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1	6702359	PNXQFTFKNQQOTH-UHFFFAOYSA-N	288.178	2.773	0	50	CFAA	
Cc1ccc(-c2noc(CNC(=O)c3ccccc3)n2)cc1	6700853	ZNJLTTCWHKCPPQ-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
Cc1ccc(CC(=O)N2CCCC[C@H]2CCC(=O)O)s1	237667689	RRKLERCJSVAPDH-LBPRGKRZSA-N	295.404	2.845	0	50	CFAA	
CC[C@@H](NC(=O)[C@@]1(F)CCCOC1)c1ccccc1OC	1875284897	SYNIAQAPIZMNQW-CZUORRHYSA-N	295.354	2.781	0	50	CFAA	
CSc1ccc(CN(C=O)CC[C@H](C)N(C)C)cc1	1875325147	IPVMLBKJRRMMAZ-ZDUSSCGKSA-N	280.437	2.707	0	50	CFAA	
COCc1ccccc1-c1nnc([C@H]2CCCOC2)o1	886051553	CPXNHXZUAIHENO-LBPRGKRZSA-N	274.320	2.777	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@@H]3CC[C@@]32c2cccnc2)o1	888831681	RLHDTQIKIGMPLO-SJCJKPOMSA-N	298.342	2.835	0	50	CFAA	
COC(=O)c1c(F)ccc(F)c1OC(F)(F)F	1775955689	UOSLWERLEQFOJU-UHFFFAOYSA-N	256.126	2.650	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(C(=O)O)sc2C)no1	568521595	JLMYJSZKDBXTKO-UHFFFAOYSA-N	280.349	2.683	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NC[C@H](O)CC(F)(F)F	307946664	KUZSPRQCDYDUIP-OPRDCNLKSA-N	271.348	2.564	0	50	CFAA	
Cc1cc(-c2nc(C(F)(F)F)nn2C)ccc1O	426566769	AIUHTFVRNKYBJG-UHFFFAOYSA-N	257.215	2.515	0	50	CFAA	
COc1cc(CNC(=O)C2CCCC2)cc(OC)c1OC	269011	KHDRKRCNJUPNCC-UHFFFAOYSA-N	293.363	2.519	0	50	CFAA	
Cc1ccc(Cn2c(CCNC=O)nc3ccccc32)cc1	4809983	OPXNKZFZUYNFDR-UHFFFAOYSA-N	293.370	2.682	0	50	CFAA	
CSC[C@@H]1CCN(C(=O)Nc2ccc3c(c2)OCO3)C1	2325735271	LOMPWBOCQPLAEJ-SNVBAGLBSA-N	294.376	2.632	0	50	CFAA	
Cc1ccncc1CC(=O)N1CCC(Cl)=C(Cl)C1	2325757256	OZULSMRAFYFKHR-UHFFFAOYSA-N	285.174	2.854	0	50	CFAA	
COc1ccc2c(c1)[C@@H]1OCCC[C@]1(CC(=O)O)C2	2333034382	IZGGECHQEQYQJI-LSDHHAIUSA-N	262.305	2.564	0	50	CFAA	
COc1ccc([C@H](O)c2nc3ccccc3n2C)cc1OC	305278	LLUOUTWLHFLNOW-INIZCTEOSA-N	298.342	2.672	0	50	CFAA	
CCC(=O)NC(=S)Nc1ccc(Br)cc1	457334	WPIUEWZOOKPPSQ-UHFFFAOYSA-N	287.182	2.672	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)NC(C)(C)C	492014	RLFYFCAHXXSETQ-UHFFFAOYSA-N	255.745	2.942	0	50	CFAA	
OC[C@H]1CCCN(Cc2ccc(-c3cccnc3)o2)C1	2356137095	FMGWOBUNQUTGNH-ZDUSSCGKSA-N	272.348	2.546	0	50	CFAA	
Cc1ccc(S(=O)(=O)CCOc2ccccc2)cc1	3470144	UIOLSJWGDAXBQR-UHFFFAOYSA-N	276.357	2.848	0	50	CFAA	
CCOC(=O)C[C@H](N)c1cccc(C(F)(F)F)c1	3678322	LWNDERJMKXNISZ-JTQLQIEISA-N	261.243	2.658	0	50	CFAA	
C/C(=C/c1ccccc1)C(=O)N1C[C@H](C)O[C@@H](C)C1	4951479	AENUGOFXOJIYDD-BHBDMTODSA-N	259.349	2.726	0	50	CFAA	
Cc1ccc(COc2ccccc2CNc2nn[nH]n2)cc1	4999766	FUMVVOUUDYZZPK-UHFFFAOYSA-N	295.346	2.699	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2cc(C)ccc2C)c1	8180647	QXXWBALOPPVPTE-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
CC(=O)c1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)cc1	20653577	JTFXMIRTEGZTLM-KBPBESRZSA-N	291.391	2.767	0	50	CFAA	
CCSc1nc2nccc(-c3cccs3)n2n1	65364353	IRSKIPOLGIWPRZ-UHFFFAOYSA-N	262.363	2.965	0	50	CFAA	
CCCc1nc(C)c(CN[C@H]2CCSC2)s1	65531401	NOZMNPSSXKORHI-JTQLQIEISA-N	256.440	2.999	0	50	CFAA	
CC(C)n1cc(CN2CCC[C@H]2c2cccnc2)nn1	348920147	INGBTRVSGRSEDU-HNNXBMFYSA-N	271.368	2.591	0	50	CFAA	
CCc1ccc(CN2CCN(C(C)C)[C@@H](CCO)C2)cc1	20534116	LGMHSZBOUWEOPO-SFHVURJKSA-N	290.451	2.526	0	50	CFAA	
C[C@H]1C[C@@H](c2ccccc2)CN1C(=O)C1(CN)CCCC1	253433230	UHBUDBQBUUVIQR-GOEBONIOSA-N	286.419	2.910	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccncc1	32587341	VMLWHZBGJBWBOI-UHFFFAOYSA-N	290.388	2.825	0	50	CFAA	
COc1ccc([C@@H]2C[C@H](C)N(c3cnccn3)C2)cc1	253430711	RYXMEEDAOOADRX-GXTWGEPZSA-N	269.348	2.868	0	50	CFAA	
CCCCc1cc(NC(=O)c2cccnc2S)[nH]n1	153428161	PTFIJGPSXAFHLP-UHFFFAOYSA-N	276.365	2.688	0	50	CFAA	
O=C(O)CN1CCC[C@H]1c1ccccc1C(F)(F)F	361681072	KNHPGMOXBDCIEC-NSHDSACASA-N	273.254	2.927	0	50	CFAA	
CS(=O)(=O)c1cccc(-c2ccc(C(=O)O)s2)c1	71257058	FSCFZBIAVNWCOC-UHFFFAOYSA-N	282.342	2.517	0	50	CFAA	
C[C@@H]1C[C@@H](NC(=O)Nc2ccc3c(n2)CCC3)c2nccn21	333218439	VJNWCCIHPCBBFA-ZWNOBZJWSA-N	297.362	2.594	0	50	CFAA	
CCCC[C@]1(C)NC(=O)[C@H](C(Cl)(Cl)Cl)O1	71771160	CNHJJRABEVWTKQ-HTRCEHHLSA-N	274.575	2.778	0	50	CFAA	
Oc1ccccc1-c1csc(-c2ncccn2)n1	219039573	PIABKNBHTQXCHG-UHFFFAOYSA-N	255.302	2.973	0	50	CFAA	
C[C@@]1(NC(=O)c2cc(F)c(F)cc2Cl)CCCOC1	334269736	RACJSCYTJLTBAD-CYBMUJFWSA-N	289.709	2.917	0	50	CFAA	
Cn1nncc1CN1CCCC[C@H]1c1nc2ccccc2o1	374283701	OSEYXMGAEGIZGD-AWEZNQCLSA-N	297.362	2.684	0	50	CFAA	
COc1ccc(C2(C(=O)NCc3ncc[nH]3)CCCC2)cc1	215140583	CFMNZSLYOYAJKT-UHFFFAOYSA-N	299.374	2.547	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@H](O)C(F)(F)F)C1	71790102	UOFLGLUGVISRSF-DTWKUNHWSA-N	283.290	2.557	0	50	CFAA	
C[C@H]1CN(c2nc3ccccc3n2C)CC2(CCC2)O1	335430049	SCFBWHGULKKBQS-LBPRGKRZSA-N	271.364	2.721	0	50	CFAA	
COc1ccc(NC(=O)N2CC[C@H](C3CC3)C2)cc1OC	378317632	YHYGYVLHQANGJU-LBPRGKRZSA-N	290.363	2.968	0	50	CFAA	
CC[C@@H](Cc1ccc(C)cc1)N(C)C(=O)c1cn[nH]c1	172884584	PSBFDGWEMVWPFM-HNNXBMFYSA-N	271.364	2.811	0	50	CFAA	
CCOC1CC2(CCN(CCc3ccncc3)C2)C1	285504913	NMOJVZOTVVWIIB-UHFFFAOYSA-N	260.381	2.515	0	50	CFAA	
CCc1cccc(OC2CN(C(=O)c3cccc(C)n3)C2)c1	82156887	FGZPKJXDWWXVCN-UHFFFAOYSA-N	296.370	2.856	0	50	CFAA	
COC[C@H]1CCCN(C(=O)c2cccc(OC(F)F)c2)C1	223066521	GTEJHEXCGZVSLR-NSHDSACASA-N	299.317	2.787	0	50	CFAA	
COc1ccc(O)c(-c2cncc(C(C)(C)O)c2)c1	426724076	ZYCPMMCRGMSHCZ-UHFFFAOYSA-N	259.305	2.690	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@H](CN)C1)c1ccccc1Cl	178580706	JSPUJQPVLILTPM-JATZPVMKSA-N	278.783	2.551	0	50	CFAA	
Cc1ccc(F)cc1CN1CC2(CCNCC2)CCC1=O	91931319	NTRKRSQOYFPWOI-UHFFFAOYSA-N	290.382	2.626	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1F	239173676	OKUTYTBQIGTQFN-DUBDDPSESA-N	289.306	2.596	0	50	CFAA	
O=C(CCCc1cn[nH]c1)NCCSC1CCCCC1	97730174	QYXAPMHLQOWVNH-UHFFFAOYSA-N	295.452	2.915	0	50	CFAA	
Cc1nccc(CNC(=O)c2ccc(F)c(Cl)c2F)n1	181161924	SWRRBROOPYVEMJ-UHFFFAOYSA-N	297.692	2.647	0	50	CFAA	
COC[C@]1(C)CCN(C(=O)CCOc2cccc(C)c2)C1	296499343	SVMOEGDWZKRPRR-QGZVFWFLSA-N	291.391	2.649	0	50	CFAA	
CC(C)[C@H](CNC(=O)c1cc(F)cc(Cl)c1)N(C)C	534650027	MQXRIUBSRVQEIS-ZDUSSCGKSA-N	286.778	2.795	0	50	CFAA	
CCOCC1(CNC(=O)c2cc(CC(C)C)no2)CCC1	534646547	CDZGZFSRVWONTC-UHFFFAOYSA-N	294.395	2.810	0	50	CFAA	
O=C(O)[C@H](O)c1c(Cl)cc(OC(F)F)cc1Cl	263623474	HSPWXETUWSMIIQ-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
O=C(Nc1ccccc1CN1CCCCC1)[C@@H]1CCOC1	827778719	QKZLIVLGIYGGDV-OAHLLOKOSA-N	288.391	2.648	0	50	CFAA	
COc1c(Cl)c(C(=O)O)c(Cl)c(OC)c1OC	1772491484	LOOUSNJUCRFZDY-UHFFFAOYSA-N	281.091	2.717	0	50	CFAA	
Oc1cccc(CN2CCN(c3ccc(F)cc3)CC2)c1	55543300	HWKKVRXGEZWAPE-UHFFFAOYSA-N	286.350	2.854	0	50	CFAA	
COc1cccc2c(CO)cn(C(=O)OC(C)(C)C)c12	95616358	KOBFKFHYNKBQCB-UHFFFAOYSA-N	277.320	2.925	0	50	CFAA	in-vitro
CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)[C@@H](C)N	211765152	SWXXMSKKFNCQJY-MRVPVSSYSA-N	275.179	2.689	0	50	CFAA	
COC[C@H](Cc1ccccc1)N(C)C(=O)c1ccoc1	189475889	HPRFFMQPZFBZKW-HNNXBMFYSA-N	273.332	2.609	0	50	CFAA	
c1ccc(-c2nc(N3CCC[C@@]4(CCOC4)C3)no2)cc1	649517501	ZVKUOMPUBCPOPH-MRXNPFEDSA-N	285.347	2.744	0	50	CFAA	
CCN(Cc1noc(C)c1C(=O)O)c1ccc(F)cc1	573259323	RDTAXKFXDMHGMD-UHFFFAOYSA-N	278.283	2.847	0	50	CFAA	
O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCc2nc[nH]c2C1	666040765	SCQRCGKMENQVSS-CYBMUJFWSA-N	295.386	2.710	0	50	CFAA	
Cc1nc(C(C)C)oc1C(=O)N1CCC[C@]2(CCOC2)C1	577583185	MWAPCPWDPVCXGO-INIZCTEOSA-N	292.379	2.749	0	50	CFAA	
CCn1nnc(C)c1CNC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1	585123800	SCQPJGLIZKADHN-DGCLKSJQSA-N	292.427	2.685	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc(O)c(C)c2)c1	457459	PLQHWXJMBTWYQK-UHFFFAOYSA-N	257.289	2.962	0	50	CFAA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Cl)cc1	100238307	TXYRIFSQVJNWOZ-NGERZBJRSA-N	291.734	2.801	0	50	CFAA	
Cc1cc(N(C)Cc2ncccc2C)nc(N2CCCC2)n1	1529177586	BIFLCDYTFLLMGV-UHFFFAOYSA-N	297.406	2.725	0	50	CFAA	
CCCC[C@@H]1CN(c2cnccn2)C[C@H](C2CC2)O1	1529104347	OBZCQORTKANGCJ-ZIAGYGMSSA-N	261.369	2.651	0	50	CFAA	
COCC1(C(=O)N2CCC(C(F)(F)F)CC2)CCC1	339898932	HXNIIQXKNBFLCY-UHFFFAOYSA-N	279.302	2.604	0	50	CFAA	
Cc1ccc2oc(C(=O)NC[C@H]3CCCO3)c(C)c2c1	11690432	SBQHYQWESNMABN-GFCCVEGCSA-N	273.332	2.958	0	50	CFAA	
Cc1ccc2cc(COC(=O)C(C)C)c(=O)[nH]c2c1	5156105	ASHSUANYCIECJF-UHFFFAOYSA-N	259.305	2.536	0	50	CFAA	
CCCCC(=O)NC(=S)Nc1ccc(C(C)=O)cc1	2851956	FBPBNBYLNQMPDB-UHFFFAOYSA-N	278.377	2.892	0	50	CFAA	
CC[C@@H]1CN(C(=O)c2ccc(C)cc2C)CC[C@]1(C)O	213336989	GMZVNVMPOICXJV-PBHICJAKSA-N	275.392	2.927	0	50	CFAA	
Cc1cc(C2CCN(C[C@H](O)C3CCCCC3)CC2)n[nH]1	408306837	BOLMEDGWZFOUCW-KRWDZBQOSA-N	291.439	2.839	0	50	CFAA	
Cc1nc2ccccc2c(=O)n1-c1ccccc1F	1623841	GSTFOVILIDDZER-UHFFFAOYSA-N	254.264	2.833	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1	2580919	ZZONJNNLTAGSHB-SNVBAGLBSA-N	285.727	2.990	0	50	CFAA	in-vitro
Cc1nc(CN2CCc3cc(C(F)(F)F)ccc3C2)n[nH]1	626007756	TVYMKABLPXTGLS-UHFFFAOYSA-N	296.296	2.690	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1	238855630	SGOLQBSXYYLCMP-BNOWGMLFSA-N	291.322	2.684	0	50	CFAA	in-vitro
CCN1CCC[C@H]1CNC(=O)c1coc(-c2ccccc2)n1	155122225	OOZUSHYHZBZTJU-AWEZNQCLSA-N	299.374	2.556	0	50	CFAA	
Cc1ncc2c(n1)[C@]1(CCCN(c3ccncc3F)C1)CC2	1704339482	IKIVNAFFVWZDKX-QGZVFWFLSA-N	298.365	2.804	0	50	CFAA	
C[C@H](NCc1ccnc(C(F)(F)F)c1)c1cnc[nH]1	1875284724	JFVKJRWQAWBMGF-QMMMGPOBSA-N	270.258	2.674	0	50	CFAA	
C[C@H](C(=O)O)N(Cc1ccc(F)cc1)Cc1ccco1	1875258967	VBTITIXHIFOTHB-LLVKDONJSA-N	277.295	2.894	0	50	CFAA	
Fc1ccccc1CN1CCN(C2CCCC2)CC1	19842438	NQFNEIVFEXLXLW-UHFFFAOYSA-N	262.372	2.886	0	50	CFAA	
Cc1cc(NC(=O)C2C[C@@H]3C[C@H]3C2)c2[nH]cnc2c1	2325800078	NFLOHUYMTYMNTR-UWVGGRQHSA-N	255.321	2.856	0	50	CFAA	
CC(C)[C@@H]1CCCN(C[C@@H](O)c2ccccn2)CC1	851773594	WVOUFLIAFWWARZ-GDBMZVCRSA-N	262.397	2.873	0	50	CFAA	
CC1(C)CN(Cc2ccc3c(n2)OCCO3)c2cccnc21	2325824708	NHWKPPIJLURJFI-UHFFFAOYSA-N	297.358	2.546	0	50	CFAA	
CSc1nc2sc3c(c2c(=O)n1C)CCCC3	151863	IDPOWZFZYCBICK-UHFFFAOYSA-N	266.391	2.596	0	50	CFAA	
COc1ccc(C(=O)N2N=C(C)C[C@]2(O)C(C)(C)C)cc1	276554	FLLRTPZNBRZDSR-INIZCTEOSA-N	290.363	2.652	0	50	CFAA	
O=C(Nc1ncccn1)c1ccc(F)cc1Cl	6699624	JGHFXOAFQRRGKL-UHFFFAOYSA-N	251.648	2.521	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(CN2CCCC2)cc1	10434141	CNJBJINBMJQCFA-ZDUSSCGKSA-N	260.381	2.811	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(F)c1)[C@H]1C=C[C@H]2C1	100630233	NNVKDSNEMPRCPH-XMUKKISLSA-N	291.709	2.791	0	50	CFAA	
Cc1nn(C)c(C)c1CN(C(=O)C[C@H]1C=CCC1)C1CC1	67562561	ZMUDROVVUIDQQY-AWEZNQCLSA-N	287.407	2.884	0	50	CFAA	
Cc1ccc(NC(=O)CNCCCc2ccncc2)cc1C	65528607	KUHKKCGNDKEQSF-UHFFFAOYSA-N	297.402	2.859	0	50	CFAA	
COc1cc(Br)c(Cl)c2cnc(O)nc12	116550736	BLONWAVRFIISAV-UHFFFAOYSA-N	289.516	2.760	0	50	CFAA	
CC[C@@H](c1ccc(OC)cc1)N(C)C(=O)c1ccnc(N)c1	67649446	QIJFELMBSUKOPZ-HNNXBMFYSA-N	299.374	2.896	0	50	CFAA	
c1ccc2ncc(CSCCN3CCOCC3)cc2c1	280981822	LXQRVBBJYDUYAR-UHFFFAOYSA-N	288.416	2.800	0	50	CFAA	
Cc1ccccc1-c1nccn1CCCN1CCOCC1	67847507	YNMFSJWJOJHLFU-UHFFFAOYSA-N	285.391	2.581	0	50	CFAA	
O=C(O)c1c(F)cc(F)c(Br)c1F	36532778	NLGBQBSWIXCBQZ-UHFFFAOYSA-N	254.989	2.565	0	50	CFAA	
CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)C1CCSCC1	230139498	OPELPRRBRMTDRS-YNEHKIRRSA-N	284.421	2.876	0	50	CFAA	
Nc1nnc(N2CCC(c3ccccc3)CC2)s1	1418498	FSWUQLZZSDWMOI-UHFFFAOYSA-N	260.366	2.504	0	50	CFAA	
COc1ccc(Nc2nc(C(=O)O)cs2)cc1	2528923	FRHNAQQUMBLASW-UHFFFAOYSA-N	250.279	2.594	0	50	CFAA	in-vitro
Cc1cc(CN(CCO)[C@H]2CCCc3ccccc32)on1	172257260	RQODTXMHPSKAKO-KRWDZBQOSA-N	286.375	2.855	0	50	CFAA	
CCCc1ccc(CN2C[C@H]3CC[C@@H]2CN(C)C3)o1	215422677	KRWKYVMGRSQWEH-UONOGXRCSA-N	262.397	2.758	0	50	CFAA	
Cc1cnc(N2CC[C@H](Cc3ccc(F)cc3)C2)nc1	126808929	UZBOZZIUSBORIT-CQSZACIVSA-N	271.339	2.993	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](C(=O)Nc2cccc(F)c2)CC1	262729061	UDEQCNXQOSIVFB-MGCOHNPYSA-N	265.284	2.655	0	50	CFAA	
C[C@@H](C(=O)N(C)C)N1CCC(c2c(F)cccc2F)CC1	369961359	KOVUKBFSDPFCMG-NSHDSACASA-N	296.361	2.621	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](O)C(F)(F)F)C1	71790103	UOFLGLUGVISRSF-RKDXNWHRSA-N	283.290	2.557	0	50	CFAA	
CCCC(=O)N[C@@H]1CCCN(C[C@H]2CC[C@H](C)C2)C1	241965527	UTMUREGGWMXHBR-SOUVJXGZSA-N	266.429	2.803	0	50	CFAA	
CC(C)(C)c1nc(CCNC(=O)N2CCCC2)cs1	131955487	IWFKHBYWBUMIRK-UHFFFAOYSA-N	281.425	2.789	0	50	CFAA	
O=C(Cn1cccn1)Nc1nc2c(s1)CCCCCC2	194205686	UCYRHBHIUNZVDS-UHFFFAOYSA-N	290.392	2.637	0	50	CFAA	
CC(C)n1nccc1-c1ccc(S(C)(=O)=O)cc1	426527644	CONAGKVIIWZTLN-UHFFFAOYSA-N	264.350	2.535	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O	239039013	FHTDJADPCODJBQ-OBPPPDSMSA-N	279.339	2.553	0	50	CFAA	
CC(C)c1nc(CN(C)Cc2cnn(C(C)C)c2)no1	97805739	OQTHQQZAFAUEAI-UHFFFAOYSA-N	277.372	2.602	0	50	CFAA	
Cc1ocnc1C(=O)N(Cc1ccncc1)Cc1ccco1	97604257	LSQUGVDICJONGK-UHFFFAOYSA-N	297.314	2.814	0	50	CFAA	
COc1cncc(-c2ccc(C(=O)N(C)C)s2)c1	96151105	HENQRKGNLRHRTO-UHFFFAOYSA-N	262.334	2.521	0	50	CFAA	
CCc1cc(-c2ccc(OC)cc2OC)nc(N(C)C)n1	97514958	ISRNVCBNYNJXPK-UHFFFAOYSA-N	287.363	2.789	0	50	CFAA	
O=C(C[C@H]1CCOC1)NCc1csc2c1CCCC2	426421109	KCBMALZLGLTWCL-LLVKDONJSA-N	279.405	2.670	0	50	CFAA	
Cc1ccccc1OC1CN(C(=O)c2cccc(C)c2O)C1	95372372	NCFKXHZCOAZHBB-UHFFFAOYSA-N	297.354	2.912	0	50	CFAA	
CCCn1nc(CCOC)nc1[C@@H](N)CC1CCCCC1	96166498	MAPCJWIOVKXIDA-AWEZNQCLSA-N	294.443	2.847	0	50	CFAA	
C[C@H]1CCN(CCC(=O)O)[C@H]1c1cccc(F)c1	267043563	PIAXAFWMWNUATA-IINYFYTJSA-N	251.301	2.683	0	50	CFAA	
Cc1[nH]cnc1CN(C)Cc1cc(-c2ccccc2)n[nH]1	97553397	PFDFBPJCFIBMCU-UHFFFAOYSA-N	281.363	2.740	0	50	CFAA	
O=Cc1c(Cl)cnc(Br)c1Cl	238509817	MBGMDDQZXPQCFZ-UHFFFAOYSA-N	254.898	2.963	0	50	CFAA	
CCc1cnc(NCc2sc(C)nc2CC)nc1	95383050	XIKYGXJUFKWUMJ-UHFFFAOYSA-N	262.382	2.978	0	50	CFAA	
CCc1cc(-c2cncc(N)c2)nc(N2CCCCC2)n1	97773167	IZFIPVBOEZLMQA-UHFFFAOYSA-N	283.379	2.674	0	50	CFAA	
CN1CCCC[C@H]1CCn1ccc2ccccc2c1=O	95357867	CGRWTTHZEBXZPW-HNNXBMFYSA-N	270.376	2.876	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCC[C@@H](O)[C@@H]3C)c2c1	296215651	WBBYEBUXSLOVTJ-XHDPSFHLSA-N	287.359	2.981	0	50	CFAA	
C=Cc1ccc(NC(=O)N2CCC[C@@H](OC)C2)cc1	299763381	VCLLRRQJDAEGRZ-CQSZACIVSA-N	260.337	2.972	0	50	CFAA	
CCOc1cccc(NC(=O)N(C)Cc2nc(C)c[nH]2)c1	299791748	HSZOYIKEPRSRIL-UHFFFAOYSA-N	288.351	2.781	0	50	CFAA	
CNC(=O)c1cccc(N2CC[C@H](c3ccc(F)cc3)C2)n1	823836542	AJUJVGPIPGYUSC-ZDUSSCGKSA-N	299.349	2.574	0	50	CFAA	
CC(C)C[C@H]1CN(Cc2ccc3cc[nH]c3n2)CCO1	670463538	LDNVFNFNBRSERR-HNNXBMFYSA-N	273.380	2.810	0	50	CFAA	
CCc1cc(C(=O)N(C)CCCCOC)cc(Cl)n1	397335295	FBBRRBXLLVCUQX-UHFFFAOYSA-N	284.787	2.796	0	50	CFAA	
Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CCS[C@H](C)CC1	277401350	GYURISNNBXGVSH-WDEREUQCSA-N	295.452	2.559	0	50	CFAA	
COCCCSCC(=O)N1CCCc2ccccc21	187919983	XQGFFCPGLYERCF-UHFFFAOYSA-N	279.405	2.736	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)C1CC2(CCC2)C1	569929451	RKEZJUYZZDYTDL-UHFFFAOYSA-N	283.375	2.802	0	50	CFAA	
O=C(NC[C@H](O)C1CCC1)c1scnc1C1CCCC1	576832724	RRYBKACHOXMEAR-LBPRGKRZSA-N	294.420	2.692	0	50	CFAA	
FC1=CCCN(Cc2csc(Br)n2)C1	583651356	LRLRKIVKIPOVNQ-UHFFFAOYSA-N	277.162	2.965	0	50	CFAA	
COc1ccc(C)nc1N(C)CCC[C@H]1CCCO1	1857677504	FHHUNNCTOWOOIQ-ZDUSSCGKSA-N	264.369	2.794	0	50	CFAA	
Cc1cc(C)nc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	2747358	DRIVHGSMFNPLGN-VXGBXAGGSA-N	276.336	2.528	0	50	CFAA	
OC[C@H](NC(=S)Nc1ccccc1)c1ccccc1	405874	HCEZOXQABNTWFL-AWEZNQCLSA-N	272.373	2.707	0	50	CFAA	
CC[C@@](C)(Oc1nn(Cc2ccccc2)cc1C)C(=O)O	5337554	RNRAOKXVTFQDQD-MRXNPFEDSA-N	288.347	2.872	0	50	CFAA	
O=C1C[C@H](C(=O)Nc2ccccc2)Nc2ccccc21	16904027	CPAQNFMBOBLTBJ-CQSZACIVSA-N	266.300	2.692	0	50	CFAA	
Cc1nc(NCc2ccco2)[nH]c(=O)c1CCC(C)C	18266685	PVHFEIAWVCOTFX-UHFFFAOYSA-N	275.352	2.872	0	50	CFAA	
FC1(F)CCN(c2ccc(Br)cn2)C1	169725481	XHJKEMUTYWWTNJ-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
CC(=O)Oc1ccccc1C(=O)N(C(C)C)C(C)C	4841901	PKDOTNKGPRBSFI-UHFFFAOYSA-N	263.337	2.871	0	50	CFAA	
CCc1c(C(=O)N[C@@H](C)[C@H]2CCCO2)csc1C	6741745	WRQXMJIHJBMMOQ-TVQRCGJNSA-N	267.394	2.916	0	50	CFAA	
O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCCC1	4485052	FDAWMSNGYXDEMX-UHFFFAOYSA-N	295.795	2.931	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)CC3CCCC3)n[nH]c21	1857529591	DIKKCWBCHIENIP-MNOVXSKESA-N	291.395	2.694	0	50	CFAA	
O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1	1392876	QWHYEFZPTSTTSR-UHFFFAOYSA-N	285.299	2.811	0	50	CFAA	in-vitro
O=C(NCC1CCOCC1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	249728758	WGMPOQBYYVSQCC-DGXTUMSLSA-N	292.423	2.537	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1C(=O)O	259961282	RGVLYWINTIDCGC-VIFPVBQESA-N	295.335	2.979	0	50	CFAA	
CC[C@@H]1C[C@H](CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)CCO1	263457147	AZPZNBINHJZUQI-SUJAAXHWSA-N	295.423	2.909	0	50	CFAA	
C=CC(=O)N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1	1120461119	XKOZQRSHGKYAAM-VIFPVBQESA-N	285.174	2.874	0	50	CFAA	
CCn1ncc(CN[C@H](c2ccccc2C)C2CC2)n1	838953049	NHEPIXAZGTWKNZ-INIZCTEOSA-N	270.380	2.847	0	50	CFAA	
OC[C@@]1(F)CCCN(c2cc(C3CCCCC3)ncn2)C1	1875287058	SXBMULACBXNKEA-MRXNPFEDSA-N	293.386	2.825	0	50	CFAA	
COc1ccc(-c2nccc(N3CCCC[C@@H](O)C3)n2)cc1	1875310528	TUJUMNPOLPCLLN-CQSZACIVSA-N	299.374	2.503	0	50	CFAA	
Cc1cc(=O)c2ccc(-c3ccc(=N)[nH]c3)cc2o1	1875342022	UMKIQEVCVXNSPG-UHFFFAOYSA-N	252.273	2.576	0	50	CFAA	
c1cc(OC[C@H]2C[N@@]2CC2CC2)cc(Oc2cnccn2)c1	1875381512	XLSBYPQHONVKNQ-JLTOFOAXSA-N	297.358	2.742	0	50	CFAA	
CC(F)(F)CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1	1775987802	NYTHBPZCLLBIBV-JTQLQIEISA-N	270.327	2.517	0	50	CFAA	
C[C@H]1CN(C(=O)CC2CCNCC2)c2ccccc21	237574980	IDXQJEXEFYGJJE-LBPRGKRZSA-N	258.365	2.526	0	50	CFAA	
O=C(NCC(F)(F)F)Nc1ccc2sncc2c1	252500318	SSAQRJYGLUGLIX-UHFFFAOYSA-N	275.255	2.980	0	50	CFAA	
COc1ccc(C[C@@H](C)NC(=O)c2ccco2)cc1OC	4788724	KEQQOZYBCIDIPF-LLVKDONJSA-N	289.331	2.658	0	50	CFAA	
Cc1cc(NC(=O)N=c2cc[nH][nH]2)c(C)cc1Cl	2325840775	PTLXYTBREHTBCP-UHFFFAOYSA-N	264.716	2.746	0	50	CFAA	
COc1ccc(C(=O)N2CCC[C@H](C)C2)cc1OC	29913	VWHVGMCLBFBLCT-NSHDSACASA-N	263.337	2.576	0	50	CFAA	
O=C(Nc1ccccc1Cl)c1ccc(-n2cnnn2)cc1	176669	HDYZVLQOMVYHMP-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
COc1ccc(CC(=O)N[C@H]2CCCC[C@@H]2C)cc1	312653	NCQHBODHZWAFKO-WFASDCNBSA-N	261.365	2.933	0	50	CFAA	
COc1ccc(-c2csc(NC(C)=O)n2)cc1OC	316570	JPXJNNWMFNBEHD-UHFFFAOYSA-N	278.333	2.786	0	50	CFAA	
Oc1ccccc1OCCOCCOc1ccccc1O	1720452	OSXPDVOEVXVYKC-UHFFFAOYSA-N	290.315	2.572	0	50	CFAA	biogenic
COc1ccc(C(=O)Cc2ccc(F)cc2)c(O)c1	2577127	HWPITLFFNWCPCP-UHFFFAOYSA-N	260.264	2.965	0	50	CFAA	
CCOc1ccc(NC(=O)NCCCN2CCCC2)cc1	2843280	CYANMGMMMNOADG-UHFFFAOYSA-N	291.395	2.693	0	50	CFAA	
OCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1	4942962	ZFGINNIXHCJNDY-UHFFFAOYSA-N	269.703	2.821	0	50	CFAA	
Cc1ccc(CN=c2[nH]c3ccc(F)cc3n2C)nc1C	413395844	CTYZNNGQQFUYBI-UHFFFAOYSA-N	284.338	2.758	0	50	CFAA	
Cc1cccc2c1CCN(C(=O)c1ccc(C)n1C)C2	171539690	JWDUXBPYMBDJJH-UHFFFAOYSA-N	268.360	2.840	0	50	CFAA	
Cc1ccoc1[C@@H](C)N[C@@H](C(N)=O)c1ccc(F)cc1	134868560	OZALYYSKRLDMLF-ZWNOBZJWSA-N	276.311	2.604	0	50	CFAA	
CC(C)c1ccc(C(=O)N(C)C[C@@H]2CCCN2C)cc1	421706807	VTAYQNKOBQLONP-INIZCTEOSA-N	274.408	2.976	0	50	CFAA	
C[C@@H]1CC[C@H](NCc2nnc(C3CCC3)n2C)[C@H](C)C1	119571151	WMUPTCMZBCYMKS-BZPMIXESSA-N	276.428	2.997	0	50	CFAA	
CN(Cc1ccsc1)C(=O)[C@@H]1COc2ccccc2C1	20351741	IIEXEIUZWNZWEG-AWEZNQCLSA-N	287.384	2.958	0	50	CFAA	
Oc1ccc(-c2noc(-c3cccc4[nH]ncc34)n2)cc1	350589598	ZBKNAIJKNYYPJS-UHFFFAOYSA-N	278.271	2.986	0	50	CFAA	
O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O	136605	NYMGGONMSRTFKV-CKUJCDMFSA-N	294.306	2.679	0	50	CFAA	biogenic
O=C1CC[C@@](C(=O)O)(c2ccccc2)N1Cc1ccccc1	525775	QUYAAZCJTCIHHU-SFHVURJKSA-N	295.338	2.789	0	50	CFAA	
COCC1(NC(=O)Nc2ccc3cc[nH]c3c2)CCC1	252499112	RVPWPEIJUXKGLY-UHFFFAOYSA-N	273.336	2.859	0	50	CFAA	
CN(c1ccccc1)S(=O)(=O)c1cccnc1Cl	35099139	WGHGFEJUVMBBOI-UHFFFAOYSA-N	282.752	2.560	0	50	CFAA	
O=C(N1CCO[C@H](c2ccco2)C1)C1(c2ccccc2)CC1	176723084	XLWBZAIUFSXSJD-INIZCTEOSA-N	297.354	2.911	0	50	CFAA	
CCc1ccc2ncn(CC[C@H]3CCCCN3C)c(=O)c2c1	42948920	ZBHMKFXPOKPKDO-OAHLLOKOSA-N	299.418	2.833	0	50	CFAA	
C[C@@]1(O)CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)C1	177417368	YHOBTQJGJPLNRU-MRXNPFEDSA-N	289.306	2.683	0	50	CFAA	
CCN(CC)CCn1nc(C)c(Br)c1Cl	44125491	RZIKZFPJUBRBGY-UHFFFAOYSA-N	294.624	2.949	0	50	CFAA	
CC(=O)c1ccc(-c2cc(C(N)=O)ccc2C)cc1	96153269	DYUWDTKYRRHGLH-UHFFFAOYSA-N	253.301	2.964	0	50	CFAA	
O=C(C[C@@H]1CCNC1)NCc1cccc(-c2ccccc2)c1	97757833	LHWWGMZNVBLZPJ-INIZCTEOSA-N	294.398	2.969	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCO[C@H](c2nc(C)n[nH]2)C1	180112639	HEBPNWFJTMUCAR-ISBHARSQSA-N	298.390	2.590	0	50	CFAA	
COC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2	95707453	XRBPOSZTZSECRR-UHFFFAOYSA-N	291.347	2.766	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccc(N)nc1C)C2	95526464	FKDSTZLOMCZLBN-LBPRGKRZSA-N	284.359	2.775	0	50	CFAA	
c1cc(CN2CCOCC2)cc(-c2cc(C3CC3)ncn2)c1	97759412	VHJJKEDMFRZFDE-UHFFFAOYSA-N	295.386	2.853	0	50	CFAA	
CCc1nc(N)nc(N[C@H](C)c2csc(C)n2)c1C	91965890	DOVZKMGOVLKNTD-MRVPVSSYSA-N	277.397	2.868	0	50	CFAA	
OCc1ccc(CN2CCCN(c3ccccc3)CC2)cc1	182681782	LRCGUOZVHQFLAV-UHFFFAOYSA-N	296.414	2.891	0	50	CFAA	
Cc1cc(C)nc(NCCc2nc(C)c(C)s2)n1	268585242	FZRUOMQNFRZNKT-UHFFFAOYSA-N	262.382	2.821	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)C2(c3ccccc3F)CC2)[nH]1	534653736	FVTKPBXFXZWRRT-NSHDSACASA-N	287.338	2.766	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H](C)c1ccc(OC)c(F)c1	351257563	XRYGIARNYOCQQA-SECBINFHSA-N	292.310	2.876	0	50	CFAA	
CC(C)(CN1CCCCCC1)NC(=O)C[C@@H]1CCCOC1	534581084	XSVUVIGSFSWRRH-HNNXBMFYSA-N	296.455	2.574	0	50	CFAA	
Cc1nc(-c2ccc3c(c2)ncn3C)n(C(C)C)n1	825291991	GYHCJPSYJRVUHU-UHFFFAOYSA-N	255.325	2.721	0	50	CFAA	
CC[C@H](OC)c1n[nH]c(Cc2ccc(OC)cc2)n1	824674636	UVSOTICXWCINNK-LBPRGKRZSA-N	261.325	2.502	0	50	CFAA	
CC[C@H](C)Cc1nc(-c2cnc(N)s2)n(CC)n1	822620040	QFYZOKVJSCVWKB-QMMMGPOBSA-N	265.386	2.592	0	50	CFAA	
CC(C)C(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2C)C1	685943540	VKLXUSISEXYSRC-QLFBSQMISA-N	294.439	2.576	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc2c(c1)CC[C@@H]2N	1535514067	BQIAHSJLYMRGNM-ZDUSSCGKSA-N	262.353	2.657	0	50	CFAA	
CSc1ccc(NC(=O)NC[C@@]2(C)CCN(C)C2)cc1	952973392	LEMWNNDGKLWBGA-OAHLLOKOSA-N	293.436	2.872	0	50	CFAA	
Cc1ccc(S(=O)(=O)[C@H](C)c2cnccn2)c(C)c1	170082171	BUSSZIXTWMLMOE-GFCCVEGCSA-N	276.361	2.628	0	50	CFAA	
Cc1nn2c(nc1=O)-c1ccccc1N[C@H]2C1CCCC1	170614814	QZGOXEORMDNJBE-CQSZACIVSA-N	282.347	2.728	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@@]3(CCc4ccccc43)C2)co1	188893349	XRZJCHYZBWHKTN-SFHVURJKSA-N	297.354	2.902	0	50	CFAA	
OCC[C@H](CN[C@H]1CCC[C@@H]2C[C@H]12)c1ccccc1	667873299	YFHJFYJGSKSKEF-NCOADZHNSA-N	259.393	2.931	0	50	CFAA	
OCC[C@H](CN[C@@H]1CCC[C@@H]2C[C@@H]21)c1ccccc1	667873301	YFHJFYJGSKSKEF-WCXIOVBPSA-N	259.393	2.931	0	50	CFAA	
C=CC(=O)N1CCO[C@@H](c2ccccc2C(F)(F)F)C1	791399472	OWMOVTIPSKUSEC-GFCCVEGCSA-N	285.265	2.791	0	50	CFAA	
COCC[C@H]1CCN(C(=O)c2cncnc2)c2ccccc21	1615616062	VDLNHSJVORHGFQ-CYBMUJFWSA-N	297.358	2.647	0	50	CFAA	
COc1cccc(CCCN[C@@]23CCC[C@@H]2NCC3)c1	1616041085	KAMUGPUKEUXUAR-DLBZAZTESA-N	274.408	2.502	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1F	1078438	PZYKBQWTAOQDBN-NEPJUHHUSA-N	279.311	2.964	0	50	CFAA	
CS(=O)(=O)Nc1ccccc1Oc1ccccc1	383567	WSFHNGGYRUTXFN-UHFFFAOYSA-N	263.318	2.850	0	50	CFAA	in-vitro
Cc1cc([C@H](C)NC(=O)[C@H]2CC[C@@H](C)O2)c(C)o1	245992246	IOUPBMSQSDBKBC-DFAYQTQMSA-N	251.326	2.641	0	50	CFAA	
Cc1nnc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)s1	473964	AMTMACSENAYWOI-ZETCQYMHSA-N	297.767	2.906	0	50	CFAA	
COc1ccc(CCNC(=O)c2cc(F)ccc2F)cc1	16648697	ZQADWOLMLQCWRR-UHFFFAOYSA-N	291.297	2.946	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCOCC1	19633286	CDFNIDHQHOUSJE-UHFFFAOYSA-N	257.333	2.681	0	50	CFAA	
FC1(F)CCN(c2ccc(Br)nc2)C1	169725577	UJXSNFBGRHYHAY-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
Cc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1	6745478	LKLKQJXXFHJMLU-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
COc1cc(-c2nccn2[C@@H](C)c2cccnc2)ccn1	1857690517	LQLZMJLOICDYNN-LBPRGKRZSA-N	280.331	2.958	0	50	CFAA	
Cc1c(C(=O)N[C@H](C)c2cccnc2)nc2ccccn12	1857708640	FFKVCCBBKFDAQQ-LLVKDONJSA-N	280.331	2.529	0	50	CFAA	
COc1ccc(F)c(-c2nccn2[C@@H]2CC[C@@H](N)C2)c1	1857709459	YQXMLOPAQTWBFX-GHMZBOCLSA-N	275.327	2.750	0	50	CFAA	
c1ccc(-c2nccn2[C@H]2CCOC2)c(Cn2cccn2)c1	1857710576	FFDKGSMFIPNSRA-HNNXBMFYSA-N	294.358	2.756	0	50	CFAA	
Cc1cc(NC(=O)NC2C[C@@H]3C[C@H]3C2)cn2ccnc12	333378821	KEGMQXOVRGZZGE-QWRGUYRKSA-N	270.336	2.563	0	50	CFAA	
C[C@H]1[C@H](C(=O)O)[C@H](C(=O)O)CC[C@H]1c1ccccc1	245242173	HHOYRRFCILPXRT-JHEVNIALSA-N	262.305	2.602	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H](NC(=O)C2(C3CC3)CC2)c2ccccc21	902017087	NLMHHJSCQAGRHK-ZIAGYGMSSA-N	285.343	2.606	0	50	CFAA	
O=C1N[C@]2(CC[C@H]3C[C@@H]32)C(=O)N1c1ccc2cnsc2c1	1875290733	AUPMAYSNLUQZOW-CYBUAMNDSA-N	299.355	2.521	0	50	CFAA	
CC[C@](C)(NC(=O)c1cnc2c(n1)CCCC2)C1CC1	1875276296	XPWBLWSOHARARO-INIZCTEOSA-N	273.380	2.664	0	50	CFAA	
FC(F)Oc1ccc(-c2noc(COCC3CC3)n2)cn1	1875290874	GLMWTYFJVAESHZ-UHFFFAOYSA-N	297.261	2.660	0	50	CFAA	
Clc1ccc(OCCN2CCOCC2)c(Cl)c1	19639523	VYJCELAIKGZXOV-UHFFFAOYSA-N	276.163	2.704	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN[C@H](C)CC2CC2)c(C)c1	19758114	AKBFESUUCTTYRR-ZBFHGGJFSA-N	277.408	2.821	0	50	CFAA	
C/C=C/C=C/CNc1ccccc1CS(C)(=O)=O	888093321	HTJQTDGKZIAQFK-SALQQRKASA-N	265.378	2.775	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2Cc3ccccc32)cnc1C	893812521	AJABXZPPDMXMJA-HNNXBMFYSA-N	252.317	2.977	0	50	CFAA	
O=C(c1ccccc1Cl)N1CCCC[C@@H]1c1nc[nH]n1	181194505	ZWCPXVCANYTPJG-GFCCVEGCSA-N	290.754	2.826	0	50	CFAA	
Cc1csc2c(=O)n(CCC[C@@H]3CCOC3)cnc12	400972750	QBMHEOIFAJQQTB-LLVKDONJSA-N	278.377	2.583	0	50	CFAA	
FC1(F)C[C@@H]1CCN1CC(Oc2ccccc2)C1	670465611	HZMIWSLOXKUJSX-NSHDSACASA-N	253.292	2.795	0	50	CFAA	
Cc1csc(C(=O)NCc2ccc(C(=O)O)cc2)c1	379187464	HUZSDLACNXTAOJ-UHFFFAOYSA-N	275.329	2.685	0	50	CFAA	
CCN1C(=O)O[C@@](C)(CCc2ccccc2)[C@]1(C)O	117329	SBWBIAMQMZZGPM-GJZGRUSLSA-N	263.337	2.559	0	50	CFAA	
C=CC(=O)N1CCC(c2nc(C)cc(C3CCC3)n2)CC1	2325900015	IBZKKJQOGMFKEC-UHFFFAOYSA-N	285.391	2.945	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccc(F)cc1	236814	YRHOLOANCOIQFP-AWEZNQCLSA-N	265.328	2.743	0	50	CFAA	
COc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1C	384704	VGJPFFJWLSTUQH-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
COc1ccc(N(C)C(=O)OC(C)(C)C)c(C(=O)O)c1	2580914	QGBBFXMCDVMXCH-UHFFFAOYSA-N	281.308	2.765	0	50	CFAA	
CCCN1Cc2nnc(C3CCCCC3)n2[C@@H](C)C1=O	2356160365	PAPBOOFFVSLMEX-NSHDSACASA-N	276.384	2.639	0	50	CFAA	
O=C(Cc1ccc(F)cc1F)n1nnc2ccccc21	3110246	GJXBRPNSVYEBKZ-UHFFFAOYSA-N	273.242	2.592	0	50	CFAA	
Cc1nc(CN2Cc3ccccc3CCC2=O)cs1	2356165372	FMGNYNAOTUXZRJ-UHFFFAOYSA-N	272.373	2.927	0	50	CFAA	
CCO[C@@H](C)c1noc(Cn2cnc(Cl)c2Cl)n1	225576185	UMHCPSLCFSSZOS-LURJTMIESA-N	291.138	2.719	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C(C)C	29762234	KOCKGRCACWIDLW-LLVKDONJSA-N	262.353	2.809	0	50	CFAA	
O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cccc(F)c2)C1	100504561	YTMVBSMANPFQMS-GJZGRUSLSA-N	298.361	2.607	0	50	CFAA	
C[C@H](O)C[C@@H](C)NC1CC(c2cccc(F)c2)C1	228073507	ABYOZGBRRQTJDH-VQJJSBSSSA-N	251.345	2.821	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1[C@@H]1[C@@H]2[C@H]2O[C@H]1c1ccccc12	104282720	PHHDGDAANNLFCZ-DERJNBNXSA-N	270.328	2.850	0	50	CFAA	
CCN1CCC[C@@H](CCNC(=O)c2ncoc2C(C)C)C1	67491227	LZGQOKNYVQVKGX-ZDUSSCGKSA-N	293.411	2.650	0	50	CFAA	
Cc1ccc2[nH]cc(CCC(=O)N3C[C@@H]4CC[C@H](C3)O4)c2c1	347249277	YSPNPIYGBYTZSU-GASCZTMLSA-N	298.386	2.799	0	50	CFAA	
O=C(NCc1cccnc1)N1CC[C@H](c2ccccc2)C1	119807510	IBXWMPQQOHVMFT-INIZCTEOSA-N	281.359	2.781	0	50	CFAA	
CC(C)(C)NC(=O)N1CCO[C@H](Cc2ccc(F)cc2)C1	65459942	JCVSEPHZEOCMLG-CQSZACIVSA-N	294.370	2.577	0	50	CFAA	
Cc1ccc(F)cc1NC(=S)Nc1cn(C)nc1C	2799165	RQSWSZSMXOCBRM-UHFFFAOYSA-N	278.356	2.985	0	50	CFAA	
CSC1(C(=O)N2CC[C@H]2c2ccccc2F)CC1	364535822	JLYVNONNHICBLJ-LBPRGKRZSA-N	265.353	2.995	0	50	CFAA	
CO[C@@H](C(=O)N1Cc2ccccc2C2(CCC2)C1)C1CC1	376045006	RCHAUAUIAHKWMX-MRXNPFEDSA-N	285.387	2.876	0	50	CFAA	
CCOc1cccc(-c2cccc(C(=O)N(C)C)n2)c1	214956084	VVMNBYYNVULXPA-UHFFFAOYSA-N	270.332	2.849	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2cnc(OCC3CC3)cn2)CC1	242048113	VSWCLEHHGOHJQX-GFCCVEGCSA-N	289.379	2.528	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1ccc2nc(C)sc2c1	215037400	HJJSBRYPZIYTFK-GFCCVEGCSA-N	290.388	2.856	0	50	CFAA	
Cc1ccc(C)c(OC2CCN([C@@H](C)C(=O)O)CC2)c1	237483840	MNOSOTXWBDHFLN-ZDUSSCGKSA-N	277.364	2.620	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1ccccc1Cl)CC(=O)N2	72117323	DPUYERZIYQHHKY-JTQLQIEISA-N	275.739	2.856	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCC[C@@H](C)C2)ccc1F	32497875	MVRPVFVEQPHGRU-SNVBAGLBSA-N	271.357	2.555	0	50	CFAA	
CC[C@H](C)n1ncc(C(=O)N2CCn3nccc32)c1C1CC1	375575192	VGYWUNVSDGHBKP-NSHDSACASA-N	299.378	2.588	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N[C@@]2(C)CCO[C@@H]2C)c1	335326464	HVLUDDMHULETDC-CJNGLKHVSA-N	261.365	2.530	0	50	CFAA	
C[C@H](C(=O)Nc1ccc2c(c1)NC(=O)CC2)c1cccnc1	173244691	IARYHDHLOLDHEC-NSHDSACASA-N	295.342	2.709	0	50	CFAA	
COc1ccc(CCNC(=O)N[C@H]2CCC[C@H]2F)cc1F	454433729	PBRMVQBUINAZLR-YPMHNXCESA-N	298.333	2.567	0	50	CFAA	
CNc1nc(N2CCC[C@H](C)C2)nc2ccccc12	41146687	KSICMMPPBFHUGL-NSHDSACASA-N	256.353	2.908	0	50	CFAA	
O=C(N=c1cc[nH]cc1)N1CC[C@@H]1c1cccc(F)c1	608489950	FMJXGYFZIXAOOM-CQSZACIVSA-N	271.295	2.622	0	50	CFAA	
CSCCCNC(=O)c1ccc(-c2nccn2C)cc1	426519300	RRHLNJNOTRENCQ-UHFFFAOYSA-N	289.404	2.570	0	50	CFAA	
c1ccc2c(c1)C[C@H](CN1CCSCC1)CCO2	95504103	PRYJHNFKRSUKFO-CYBMUJFWSA-N	263.406	2.677	0	50	CFAA	
Cc1nc2c(c(N3CCCC3)n1)Cc1ccccc1OC2	95511940	RXSMPZFTQGYONQ-UHFFFAOYSA-N	281.359	2.868	0	50	CFAA	
COc1ccc(C(=O)C(C)(C)NC(C)C)cc1OC	96027093	MEJGXIAKHFBTGG-UHFFFAOYSA-N	265.353	2.663	0	50	CFAA	
CCCn1ncc(C(=O)N2C[C@@H]3CCC[C@H]2C3)c1C	91876802	XCYMBCGXZKTGIP-OLZOCXBDSA-N	261.369	2.616	0	50	CFAA	
Cc1nc(CC(=O)N2CCC[C@@]3(CCCO3)CC2)cs1	96180468	AXXJWWFHWCIELT-OAHLLOKOSA-N	294.420	2.556	0	50	CFAA	
Cc1nc[nH]c1C(=O)NCc1ccc2c(c1)CCCC2	97088515	NVEUEOHLXAHEJC-UHFFFAOYSA-N	269.348	2.527	0	50	CFAA	
CC1(C)CN(C(=O)NC2CCCCC2)CC[C@]1(C)O	91808320	JIWVTMDBXRJHEU-HNNXBMFYSA-N	268.401	2.512	0	50	CFAA	
Cc1cccnc1CN(C)CC(=O)NCC1CCCCC1	244900069	ZVMLXOMRKVINBM-UHFFFAOYSA-N	289.423	2.518	0	50	CFAA	
O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CCCc2c(F)cc(F)cc21	265073833	KZGVQRYQDWYAFW-IFUGULHKSA-N	293.313	2.812	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)NCCCn1cccc1	534577661	XOLHEEQKTNNIKY-UHFFFAOYSA-N	286.379	2.505	0	50	CFAA	
CCC1(CC)CN(C(=O)Cc2ccsc2)CCO1	584901784	RUKWFPOLALWTSS-UHFFFAOYSA-N	267.394	2.708	0	50	CFAA	
Cc1nn(C)c(C)c1CNCc1ccc2c(c1)nc(C)n2C	952967097	AHOSFEIYDJCLMT-UHFFFAOYSA-N	297.406	2.522	0	50	CFAA	
COC(=O)c1ccc2c(c1)CN(Cc1ccccc1)C2	95726796	VYXLSDRIKBTOPY-UHFFFAOYSA-N	267.328	2.989	0	50	CFAA	in-vitro
CC(C)c1ccc2ncnc(N3CCC[C@H](N)C3)c2c1	634807550	SABTZOJNTCHSRN-ZDUSSCGKSA-N	270.380	2.681	0	50	CFAA	
O=C(/C=C/[C@@H]1CCOC1)N[C@@H]1CCCOc2ccccc21	408519378	MXSMMNCECBPTKE-KHGFPJFYSA-N	287.359	2.609	0	50	CFAA	
CCOc1ccc(-c2cn([C@H](C)C(C)C)nn2)cn1	641188707	YNDVRIVKUSZLMU-LLVKDONJSA-N	260.341	2.956	0	50	CFAA	
C[C@H]1CN(C(=O)c2cnsn2)c2cccc(Cl)c2O1	189859745	DOIUOROESJWZEH-ZETCQYMHSA-N	295.751	2.619	0	50	CFAA	
CC(C)(C)c1nc(CSc2nnc(O)[nH]2)cs1	194633454	ROCBEYXPKOBHHY-UHFFFAOYSA-N	270.383	2.557	0	50	CFAA	
CCOCn1nc(C)c(C[C@@H](C)C(=O)N[C@@H](C)CC)c1C	585089507	SLXYIAGTIJPIIH-NEPJUHHUSA-N	295.427	2.587	0	50	CFAA	
Cc1ccc(C)c(OCCN(C)CCn2nccc2C)c1	1506395723	FFIOAJZXXNRGFX-UHFFFAOYSA-N	287.407	2.819	0	50	CFAA	
O=C(NCc1ccccc1)[C@@H]1CCc2ccccc2O1	215947967	MMMKMBOELQBVHP-INIZCTEOSA-N	267.328	2.697	0	50	CFAA	
O=C(c1cn(CC(=O)N2CCCC2)c2ccccc12)C1CC1	578894	VBEUCYJYRVOMON-UHFFFAOYSA-N	296.370	2.856	0	50	CFAA	
Cc1cccc2c1N(CCc1ccccc1)C(=O)C2=O	2860421	ZSZXTZPNVSXCLR-UHFFFAOYSA-N	265.312	2.767	0	50	CFAA	
Nc1nc(Cl)nc2c(Br)cccc12	26899469	FRWKIQGVGJPSFF-UHFFFAOYSA-N	258.506	2.628	0	50	CFAA	in-vitro
CCC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1	802304	JZKLCCHPHPEARC-UHFFFAOYSA-N	273.292	2.584	0	50	CFAA	
COc1cccc(C(=O)NCc2ccc(F)cc2)c1OC	496430	SFXUFTFECKWBIQ-UHFFFAOYSA-N	289.306	2.773	0	50	CFAA	
C/C=C/CN1CCCN(C(=O)c2cccc3cc[nH]c23)CC1	1772707096	ZDVRANLEJBZHER-NSCUHMNNSA-N	297.402	2.892	0	50	CFAA	
c1coc(-c2nc(Cn3cnc4ccccc43)no2)c1	17204069	PQCIOBRJQWDFPS-UHFFFAOYSA-N	266.260	2.728	0	50	CFAA	
Cc1cc(CN(C)CCCc2n[nH]c3c2CCCC3)on1	19144133	JBUXHNPCBHKGMI-UHFFFAOYSA-N	288.395	2.650	0	50	CFAA	
CCc1cc(N2CCN([C@H]3CCC(C)(C)C3)CC2)ncn1	1857677378	YXRUVVCEGZVJNR-HNNXBMFYSA-N	288.439	2.740	0	50	CFAA	
N[C@@H]1CC[C@@H](n2ccnc2-c2cccc(-n3cccn3)c2)C1	1857700935	CSPHJZRNVZNING-HUUCEWRRSA-N	293.374	2.788	0	50	CFAA	
CC(=O)c1c(Br)cncc1Br	202096906	APHIZDAWKCJKFP-UHFFFAOYSA-N	278.931	2.809	0	50	CFAA	
Cc1noc([C@H]2CCN(C(=O)c3ccc(C)c(C)c3)C2)n1	335333459	LYRGBPYZOYOSPB-AWEZNQCLSA-N	285.347	2.625	0	50	CFAA	
CCCC(=O)N[C@H](c1ccc(F)cc1)c1ncc[nH]1	585124066	FFKQXUPQMLIETM-CYBMUJFWSA-N	261.300	2.555	0	50	CFAA	
CC[C@@H](c1ccncc1)N(C)C(=O)c1n[nH]c(C)c1C	265664740	DDXILIDQFNQTHC-ZDUSSCGKSA-N	272.352	2.645	0	50	CFAA	
Cc1cccc(OCCN2Cc3cncnc3[C@H](C)C2)c1	952881824	DCSMHKCICNFILT-CQSZACIVSA-N	283.375	2.783	0	50	CFAA	
O=C(NCCCC(F)(F)F)c1cc(-c2ccncc2)[nH]n1	1875293659	YIEBNEXLVORMFD-UHFFFAOYSA-N	298.268	2.544	0	50	CFAA	
CCOCCc1noc(COc2c(C)cccc2C)n1	1875275618	HBYRCMKVCJOSBA-UHFFFAOYSA-N	276.336	2.844	0	50	CFAA	
C[C@@](O)(CNC(=O)c1cccc2cc(O)ccc12)C1CCC1	1875306900	GCLWPLVZQSSDGM-GOSISDBHSA-N	299.370	2.826	0	50	CFAA	
CC1(C)OC[C@@H]2C[C@]21NC(=O)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2	1875404694	QUJUYJHNRCZOFV-XMMKGJGBSA-N	297.398	2.864	0	50	CFAA	
C[C@@H]1CCN[C@H](C)[C@H]1NC(=O)c1cc2ccccc2o1	261686632	HGEWMQIJZBDPSR-HFAKWTLXSA-N	272.348	2.549	0	50	CFAA	
O=C(O)c1cccnc1CN1CCC[C@H]1c1nccs1	65428614	CLLVGLDJKGIYBK-LBPRGKRZSA-N	289.360	2.573	0	50	CFAA	
Cc1nc(C2CCN([C@H]3CCC(C)(C)C3)CC2)n[nH]1	368631696	KJKYPZDMZSGCBX-ZDUSSCGKSA-N	262.401	2.871	0	50	CFAA	
CCc1ccccc1CCN=c1[nH]n2cc(C)nc2s1	2325869195	BVYZGADGISEHGK-UHFFFAOYSA-N	286.404	2.738	0	50	CFAA	
O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21	56722	NDKDFTQNXLHCGO-UHFFFAOYSA-N	297.310	2.610	0	50	CFAA	
Cc1onc(-c2c(F)cccc2Cl)c1C(N)=O	75546	PPKCMGUTHICRLU-UHFFFAOYSA-N	254.648	2.541	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1	183241	VZKYPWSXRDPMMT-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
Cc1nc2c(C(=O)O)cnn2c(C)c1Cc1ccccc1F	260730	RZRCCDPNNDQDME-UHFFFAOYSA-N	299.305	2.774	0	50	CFAA	
COc1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1	466102	YAGIVYNOUNSJPB-UHFFFAOYSA-N	299.326	2.965	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)CC(=O)O	2572717	MYWZFJXOLAXENE-CYBMUJFWSA-N	293.363	2.987	0	50	CFAA	
CC[C@H](CO)NCc1ccc(-c2ccccc2F)o1	4842742	HLZQHFHPRJZMDW-LLVKDONJSA-N	263.312	2.946	0	50	CFAA	
CC(C)=C[C@H]1[C@H](C(=O)OCCCCCO)C1(C)C	225665302	UWYHFDCZHVGLRR-QWHCGFSZSA-N	254.370	2.931	0	50	CFAA	
Cc1nc[nH]c1CN1CCCN(CC2CC2)[C@@H](C(C)C)C1	107016594	VGSXOINNVYZSFO-QGZVFWFLSA-N	290.455	2.660	0	50	CFAA	
c1nsc(N2CCC[C@H]2c2ccc3c(c2)OCO3)n1	134789076	OWXXUFXYAGNRDJ-JTQLQIEISA-N	275.333	2.608	0	50	CFAA	
CCNc1ccnc(NCc2ccc(Cl)nc2)n1	65408390	SRMGDXWRPPPKJQ-UHFFFAOYSA-N	263.732	2.569	0	50	CFAA	
CCN(CC)CCOCCOc1ccc(F)cc1	23549913	MDQHANNSEJQYLR-UHFFFAOYSA-N	255.333	2.563	0	50	CFAA	
COc1ccc(-c2nccc(C(F)(F)F)n2)cn1	67605067	KJHSTPWYLPPNHX-UHFFFAOYSA-N	255.199	2.566	0	50	CFAA	
COCC[C@@H]1CN(Cc2c[nH]c3ccc(C)cc23)CCO1	67833394	QBSTYCCRPDMYTL-OAHLLOKOSA-N	288.391	2.714	0	50	CFAA	
O=C(NCCc1cccs1)c1cccc(-n2cccn2)c1	65462989	ZIRHFBUJOVNXMM-UHFFFAOYSA-N	297.383	2.906	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNCc1c[nH]nc1C(C)(C)C	328620348	GXVNDCSZOJNWQM-TZMCWYRMSA-N	279.428	2.858	0	50	CFAA	
CC(=O)c1ccc(N2CCC3(CCOCC3)[C@H]2C)nc1	253430340	QLPCDOYPQHKDJX-CYBMUJFWSA-N	274.364	2.680	0	50	CFAA	
CCOc1ccc(-c2cc3ncc(C(=O)O)c(C)n3n2)cc1	32917352	RICUDUBWELQZHD-UHFFFAOYSA-N	297.314	2.802	0	50	CFAA	
C[C@H](c1ccon1)N(C)C(=O)c1cccc(-n2cccn2)c1	77323371	DNINQFJIMUMPKO-GFCCVEGCSA-N	296.330	2.694	0	50	CFAA	
Cc1[nH]ncc1C(=O)N1CCC[C@]2(CC=CCC2)C1	172231873	IGJGLICPTYGEKI-OAHLLOKOSA-N	259.353	2.681	0	50	CFAA	
C[C@@H]1COc2ccccc2CN1C(=O)/C=C/c1ccc[nH]1	368933502	RCPGUHMJIOAZEE-MMQHEFTJSA-N	282.343	2.838	0	50	CFAA	
Cc1nc(-c2ccc(C(=O)O)s2)c2c(C)noc2n1	215448822	XWKAGXKYKYVFSO-UHFFFAOYSA-N	275.289	2.661	0	50	CFAA	
CCCNC(=O)Nc1c(Cl)ccc2c1CCO2	335223558	DKBXTHPBBSISDB-UHFFFAOYSA-N	254.717	2.806	0	50	CFAA	
Cc1ncnc(N2CCC([C@@H](O)CC(C)C)CC2)c1C	77287825	GELLGKKYQLPDNK-HNNXBMFYSA-N	277.412	2.717	0	50	CFAA	
CCc1ccc(C(=O)N2CCN(C)[C@@H](c3ccccc3)C2)[nH]1	220617894	GYHQZDGKFOZRPB-QGZVFWFLSA-N	297.402	2.706	0	50	CFAA	
COc1cc(C(C)=O)c(Br)c(OC)c1OC	196027752	BNHOTOXEFJYCFG-UHFFFAOYSA-N	289.125	2.678	0	50	CFAA	
CCCO[C@@H](C)C(=O)NCc1cc2cc(OC)ccc2[nH]1	223271039	AZGNVFCWJGRMMC-NSHDSACASA-N	290.363	2.608	0	50	CFAA	
Cc1nc(O)cc(-c2cccc(-c3ccnn3C)c2)n1	426628775	OMCQKCYHWMGQHL-UHFFFAOYSA-N	266.304	2.558	0	50	CFAA	
C[C@H]1CCCN1C(=O)c1cnc2ccc(F)cc2c1	178984734	KLLSTRZYSYBZMX-JTQLQIEISA-N	258.296	2.998	0	50	CFAA	
Cc1cnc(CNC(=O)Nc2cccc3c2CCC3)cn1	95526269	IBBQDFNVPQBDHA-UHFFFAOYSA-N	282.347	2.595	0	50	CFAA	
C[C@@H](c1ccc(-c2cc(N(C)C)ncn2)cc1)N(C)C	97307803	VPRYATVEKIJAHU-LBPRGKRZSA-N	270.380	2.832	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)CCCc1cn[nH]c1	97288799	HIPABTOCAZZISH-UHFFFAOYSA-N	275.352	2.683	0	50	CFAA	
Cc1ncc(C(=O)Nc2ccc(C(=O)O)cc2)c(C(C)C)n1	179479772	JAEFWBWCIJQPPS-UHFFFAOYSA-N	299.330	2.859	0	50	CFAA	
Cc1noc([C@@H]2CCC(=O)N(CCCc3ccccc3)C2)n1	91586377	ANFGJTRVNYRDEJ-OAHLLOKOSA-N	299.374	2.717	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)c1cn2cc(C)ccc2n1	97732385	YCQQEOXAVXGYPF-UHFFFAOYSA-N	285.269	2.667	0	50	CFAA	
CN(C[C@H]1CCCN1C)c1nccc2ccccc12	528037653	KLFQGCJMIRNQMQ-CQSZACIVSA-N	255.365	2.765	0	50	CFAA	
COc1cnc(CN2CCC[C@H]2c2ccccn2)cc1O	244626592	FOONKJGDMJOGKS-AWEZNQCLSA-N	285.347	2.528	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@@H]2[C@H]2O[C@H]1c1ccccc12	254711628	PHHDGDAANNLFCZ-CMXYNOPPSA-N	270.328	2.850	0	50	CFAA	
COc1cccc2ncn([C@@H](C)c3ncccc3C)c(=O)c12	584887443	GVGBURZSISGESF-LBPRGKRZSA-N	295.342	2.718	0	50	CFAA	
Cc1ccnc(Nc2cc([C@@H]3CCCNC3)nc(C)n2)c1	665887192	RFOBNRSPMIYYIS-CYBMUJFWSA-N	283.379	2.699	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2NC(=O)c1c(C)ncn1C	670436367	WNBOJDJMCQLNOA-OAHLLOKOSA-N	299.374	2.545	0	50	CFAA	
FC(F)c1nnc2ccc(N[C@H]3CC=CCC3)nn12	269030749	ILENMFUKIUCKEH-QMMMGPOBSA-N	265.267	2.583	0	50	CFAA	
Nc1cc(OC(F)(F)F)cc(Br)c1N	71790039	NWUBWBRCEFGWHI-UHFFFAOYSA-N	271.036	2.512	0	50	CFAA	in-vitro
C[C@@H](c1ccc(F)cc1)N1CC[C@@H](CN(C)C)C1	222064960	YPYAKHUBXKRALR-STQMWFEESA-N	250.361	2.770	0	50	CFAA	
CC(C)[C@H]1C[C@H](Cc2nc(Cc3ccon3)no2)CCO1	274000018	SYQXXYJEWQHIBZ-DGCLKSJQSA-N	291.351	2.642	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCO[C@H](C(F)F)C2)CC1	194191690	QLDWJEGLDYXFQE-ZDUSSCGKSA-N	295.329	2.519	0	50	CFAA	
O=C(CCc1ccccc1C(=O)O)NCC1=CCCC1	659225492	KSSZVKXHISCDRU-UHFFFAOYSA-N	273.332	2.544	0	50	CFAA	
O=Cc1ccc(Br)cc1OC(F)F	675045547	ALNGBCQWYZWDCB-UHFFFAOYSA-N	251.026	2.863	0	50	CFAA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1NC(=O)C=C1CCC1	583621168	KHTVOGJLPJONHA-BBRMVZONSA-N	289.379	2.521	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1	3342708	GYEGBFUEMLBSFM-UHFFFAOYSA-N	280.371	2.992	0	50	CFAA	biogenic
COc1ccc([C@@H](C)NC(=O)c2ccco2)cc1OC	1053827	OYJKNVVFRYKUPR-SNVBAGLBSA-N	275.304	2.788	0	50	CFAA	
CCc1noc(NC(=O)[C@@H](C)N2CCCCCC2)c1C	1529168994	PRFDGOYDQCBNLR-GFCCVEGCSA-N	279.384	2.748	0	50	CFAA	
Cc1nc[nH]c1CN(CCO)Cc1ccc(F)c(Cl)c1	1704325922	OLCIYGZZSNGERE-UHFFFAOYSA-N	297.761	2.505	0	50	CFAA	
CC(C)c1scnc1C(=O)N[C@H](CO)C1CCCC1	359624145	LMWTURGMAAQLOW-LLVKDONJSA-N	282.409	2.547	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C/C=C/c2ccccc2)C1	4612297	CYROGSYQLSPWNR-VGZDNEPHSA-N	273.376	2.975	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)c2cccs2)c1O	466669	FQWSXKGGYPYGOM-UHFFFAOYSA-N	292.385	2.889	0	50	CFAA	
CCCCC(=O)Nc1ccc2c(c1)nc1n2CCOC1	13115499	PVXHZQFYDDGUDZ-UHFFFAOYSA-N	273.336	2.695	0	50	CFAA	
COc1ccc(C[C@@H]2NCC[C@]3(O)CCCC[C@@H]23)cc1	13116394	PANQQHGRCGEZCM-YESZJQIVSA-N	275.392	2.521	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)[C@@H]1COc2ccccc2O1	4498499	WYRUNWDOOWTGPT-AWEZNQCLSA-N	291.253	2.743	0	50	CFAA	
CCCCOCCCNC(=O)Cc1cccs1	2727696	NURRAGRRCNPWIE-UHFFFAOYSA-N	255.383	2.614	0	50	CFAA	
O[C@@H]1CN(C/C=C/c2ccccc2)C[C@H]1Cc1ccncc1	1857723524	JVOPYBIUAUYDNE-LVLPYEQSSA-N	294.398	2.630	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21	4899624	POJYGQHOQQDGQZ-MXWKQRLJSA-N	269.341	2.639	0	50	CFAA	in-vitro
CCOC(=O)c1csc(/C=C/c2ccnn2CC)n1	806563557	ZLSSZTJETKQNFV-AATRIKPKSA-N	277.349	2.707	0	50	CFAA	
Cc1ocnc1CNCc1ccc(C(=O)N2CCCC2)cc1	1875285006	ZGYMFKXIKACBRK-UHFFFAOYSA-N	299.374	2.509	0	50	CFAA	
C[C@H]1CCC[C@H](N2CCN(Cc3ccccn3)CC2)C1	19789921	QUJMCKIWJMBVEL-RDJZCZTQSA-N	273.424	2.778	0	50	CFAA	
CC(C)Oc1ccccc1CN1CCC[C@@H]1C(=O)O	236667411	RBHVFIRNORTZKQ-CYBMUJFWSA-N	263.337	2.523	0	50	CFAA	
Cn1ccnc1CNC(C)(C)COCc1ccccc1	252489968	KGIXRHIEMWQFTH-UHFFFAOYSA-N	273.380	2.505	0	50	CFAA	
Cc1nccn1CCCNc1cnc2ccccc2n1	78333082	ADTDILQKILSOIC-UHFFFAOYSA-N	267.336	2.637	0	50	CFAA	
CN(Cc1c(Cl)cncc1Cl)CC1(C)COC1	823702942	LITFNVBNBZAHIO-UHFFFAOYSA-N	275.179	2.857	0	50	CFAA	
O=C(CSCc1ccco1)NC1CCCCC1	4727645	FTRMPRZDMUMHJS-UHFFFAOYSA-N	253.367	2.962	0	50	CFAA	
Cc1noc2cc(NC(=O)N[C@H]3C=CCC3)ccc12	2325761140	GONCIVIYBSKMDK-JTQLQIEISA-N	257.293	2.976	0	50	CFAA	
O=c1c2cc3n(c2cnn1CCCC(F)F)CCCC3	2325801146	XXLYDMIZPYBHIO-UHFFFAOYSA-N	281.306	2.580	0	50	CFAA	
COc1cc(C(=O)O)cnc1-c1cc(C(C)=O)ccc1C	2325874648	VRGMFQCRFIMDTJ-UHFFFAOYSA-N	285.299	2.966	0	50	CFAA	
C=Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1	2325899755	VHWXCEKOOLAYDC-UHFFFAOYSA-N	281.315	2.854	0	50	CFAA	
COc1c(C)c(O)c(C)c2c1[C@H](OC)O[C@@H](C)C2	2332926179	KWDSXSFTRBNXLR-JKYUHCHBSA-N	252.310	2.624	0	50	CFAA	
CCS(=O)(=O)c1ccccc1N1CCCC2(CC2)C1	225523543	KJZVXHDUSAEHAH-UHFFFAOYSA-N	279.405	2.861	0	50	CFAA	
COc1ccc([C@@]2(CC(=O)O)CCOC(C)(C)C2)cc1	201843	VCFYGZIBUZECAQ-MRXNPFEDSA-N	278.348	2.997	0	50	CFAA	biogenic
O=C(c1ccc(F)cc1)c1nc2c(n1O)CCCCC2	210505	OCHVFWFXFGDXQI-UHFFFAOYSA-N	274.295	2.759	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(CCc2ccccc2)C1	278619	CLFOEIXTCSWHRB-OAHLLOKOSA-N	261.365	2.504	0	50	CFAA	
Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1Cl	368967	GJHQJRIFWUSACQ-UHFFFAOYSA-N	264.712	2.900	0	50	CFAA	
Cc1cc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)no1	527843	UVGLFYKTTVHIKH-UHFFFAOYSA-N	285.303	2.584	0	50	CFAA	
CC(=O)Oc1c(-c2ccco2)oc2ccccc2c1=O	1972162	VNIHOBYRRZNQTN-UHFFFAOYSA-N	270.240	2.978	0	50	CFAA	
Cn1ccnc1C(O)(c1ccccc1)c1ccccc1	4010076	JTSGTMXVIOGSKF-UHFFFAOYSA-N	264.328	2.704	0	50	CFAA	
Oc1cnnc(SCc2ccc(Br)cc2)n1	4248978	KGUVOWHUVPLHPP-UHFFFAOYSA-N	298.165	2.632	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2CCCC[C@@H]2C)cc1	7636272	ABONSXHZHXQBBR-LSDHHAIUSA-N	263.381	2.609	0	50	CFAA	
CNc1nc(C(=O)Nc2ccnn2[C@@H](C)C(C)C)cs1	55037209	VHJIVLNPHDJHKG-VIFPVBQESA-N	293.396	2.851	0	50	CFAA	
COCCCNC(=O)C1CCN(C[C@@H](C)CC(C)C)CC1	225626484	CWZJRRWJHNCTJE-HNNXBMFYSA-N	298.471	2.533	0	50	CFAA	
Cc1nc2ccccc2n1C[C@]1(O)CCCN2CCCC[C@@H]21	63883109	VFAXYMRWSAAODX-QZTJIDSGSA-N	299.418	2.724	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N1CCCO[C@H](C)C1	171276891	JOIOKMKXISNLHX-SNVBAGLBSA-N	283.755	2.600	0	50	CFAA	
COc1cccc([C@@H]2CC(=O)Nc3c2nc2n3CCCC2)c1	67908301	IALSZJCLHGNGLH-ZDUSSCGKSA-N	297.358	2.702	0	50	CFAA	
CO[C@@H]1CCC[C@H]1NC(=O)c1sccc1OC(F)F	252494123	NLUSTQPVSVTUSC-HTQZYQBOSA-N	291.319	2.647	0	50	CFAA	
CCNc1ncc(CN2CCC(c3ccncc3)CC2)cn1	67675679	BYDPDTBTUZOJLB-UHFFFAOYSA-N	297.406	2.683	0	50	CFAA	
CC(C)n1nccc1CN1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	253395993	JIPCXHVPBWUUCX-GVDBMIGSSA-N	291.439	2.980	0	50	CFAA	
Cc1c(NC(=O)c2cc(-c3ccccc3)on2)cnn1C	2795376	XPIQMPYDPYWKJW-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
Cc1ncc(C(=O)N(C)Cc2cscn2)c(C(C)C)n1	172105863	KESBGIAIKFIIOM-UHFFFAOYSA-N	290.392	2.637	0	50	CFAA	
O=C(O)Cc1ccc(C(=O)c2ccccc2F)s1	5344654	VJPVYTCBVKLUMH-UHFFFAOYSA-N	264.277	2.745	0	50	CFAA	
Oc1ccc2c(c1)[C@@H]1CCCCC[C@]1(N1CCOCC1)O2	71772732	RHAXJJRCYIQPBO-RDJZCZTQSA-N	289.375	2.861	0	50	CFAA	
CCCc1cc(N2Cc3ccccc3CO2)n2ncnc2n1	367934832	KOEOUBCAHSCKIJ-UHFFFAOYSA-N	295.346	2.529	0	50	CFAA	
CC[C@H](CO)Nc1ccc(-c2nc(CC(C)C)no2)cn1	72407928	RTWUWTFYMVDHCA-GFCCVEGCSA-N	290.367	2.513	0	50	CFAA	
Cc1ccc(F)cc1CN(C)CCCc1nccn1C	215583330	PBZYFYIQKHYILO-UHFFFAOYSA-N	275.371	2.932	0	50	CFAA	
CO[C@H](c1ccccc1)[C@H](C)N[C@@H]1CCCC[C@H]1CO	239654043	BMLKPBJNXKZGNN-LLLHUVSDSA-N	277.408	2.903	0	50	CFAA	
O=C(O)c1cccc(CC2CCN(c3ncccn3)CC2)c1	72165384	HAQHIKYLGUBJAI-UHFFFAOYSA-N	297.358	2.634	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)on1	334267117	NOOOWJUZCWGOCP-XHDPSFHLSA-N	294.301	2.569	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CCCC[C@H]2CCC(=O)O)o1	237802135	PEJMGADVZRARQY-LBPRGKRZSA-N	279.336	2.756	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2n2cccn2)c(O)c1	174054509	DPEWLMWCCITMGA-HUUCEWRRSA-N	299.374	2.811	0	50	CFAA	
C[C@H]1CC[S@](=O)CCN1C(=O)CC1CCCCCC1	336541655	GSSABUMJUXZVEN-DJJJIMSYSA-N	285.453	2.716	0	50	CFAA	
CO[C@H]1C[C@@H](N(C)Cc2cc(-c3ccccc3)on2)C1	285443315	RXSZFRNJJHEAOX-GASCZTMLSA-N	272.348	2.951	0	50	CFAA	
C[C@@](O)(C(=O)NCc1ccc(C2CCC2)cc1)C1CC1	286995237	UIJBUBOZNMTPJX-KRWDZBQOSA-N	273.376	2.731	0	50	CFAA	
O=C(O)C[C@@H]1CCN(Cc2c(F)cccc2Cl)C1	89714364	BSZSFAATMTVXEG-VIFPVBQESA-N	271.719	2.776	0	50	CFAA	
C[C@H]1CCN(c2ncccn2)CCN1Cc1ccccc1	266237114	VSQXKHDTJXVTSS-HNNXBMFYSA-N	282.391	2.577	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)C1	178261513	NDGAWKGETZOJRD-QGZVFWFLSA-N	298.342	2.619	0	50	CFAA	
COc1ccc(CN2CC[C@@](O)(C3CC3)[C@H](C)C2)cc1F	91321004	IYZOLJMOVSNZST-PXAZEXFGSA-N	293.382	2.817	0	50	CFAA	
COC(=O)[C@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	97756925	BBGOHLUPPAZPPQ-INIZCTEOSA-N	293.363	2.686	0	50	CFAA	
CNC(=O)c1ccc(-c2ccc(OCCOC)cc2)cc1	96142187	JHWYKOJWPZPGHJ-UHFFFAOYSA-N	285.343	2.738	0	50	CFAA	
O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccco1)C2	91663157	PFGJDHSKKITFEB-UKRRQHHQSA-N	288.391	2.503	0	50	CFAA	
Cc1nc(CN2CCC[C@@](C)(c3ccccc3)C2)n[nH]1	91494254	FDJHSRDTGIEXHF-MRXNPFEDSA-N	270.380	2.667	0	50	CFAA	
CS(=O)(=O)c1ccc(CCCc2cccnc2)cc1	91708070	AZZWCLNWFQVEEV-UHFFFAOYSA-N	275.373	2.660	0	50	CFAA	
Cc1ncnc(NCc2ccc3c(c2)OCCCO3)c1C	91650538	QVFMYVASTSQMRF-UHFFFAOYSA-N	285.347	2.867	0	50	CFAA	
Cc1cnn(CCCn2c(=O)ccc3ccccc32)c1	95384926	HEUOCQSGBLMDHT-UHFFFAOYSA-N	267.332	2.597	0	50	CFAA	
Cc1nn(C)cc1NC(=O)c1cc(-c2ccccc2)on1	143598488	STFKOSTUZUTLCP-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
CCN(CCOc1cccc(Cl)c1)C(=O)[C@H]1CCOC1	97776223	BKVXJFUKGFFTBC-LBPRGKRZSA-N	297.782	2.604	0	50	CFAA	
CCc1occc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O	234195279	GZUZASJYFXLFID-CFVMTHIKSA-N	291.391	2.998	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(c3nnc(C4CCC4)o3)C2)n1	95379798	WHTXDSJENYGZIE-ZDUSSCGKSA-N	287.367	2.602	0	50	CFAA	
CNC(=O)c1ccc(-c2ccc([C@H]3CCCN3)cc2)o1	96150919	QGGKKPIPDCLZDI-CYBMUJFWSA-N	270.332	2.731	0	50	CFAA	
Cc1nnc(CN(C)Cc2ccc([C@H]3CCCCO3)o2)o1	97773097	NUSMSXKVFBJLRV-CYBMUJFWSA-N	291.351	2.845	0	50	CFAA	
Cc1n[nH]cc1-c1ccc(-c2csc(=N)[nH]2)s1	534644235	FJMQWLIDTORAHM-UHFFFAOYSA-N	262.363	2.983	0	50	CFAA	
Cc1nc(C(C)C)sc1CNC(=O)C[C@@H]1CCOC1	534648388	KYTXUZWCXBAMJI-NSHDSACASA-N	282.409	2.618	0	50	CFAA	
CCc1nc(-c2ccccc2-n2cncn2)n(C(C)(C)C)n1	823562716	JZSPICNLQKNENF-UHFFFAOYSA-N	296.378	2.843	0	50	CFAA	
CC[C@H](C(=O)NCC1(N(C)C)CCCCC1)n1cccc1	822673475	MZXMOFZTQPWZNX-OAHLLOKOSA-N	291.439	2.820	0	50	CFAA	
COc1c(F)cccc1C(=O)NC1(CO)CCCCCC1	584903768	NAHODCGYISGUQK-UHFFFAOYSA-N	295.354	2.649	0	50	CFAA	
Cc1ccc(N2CCN(C(=O)C3CC=CC3)[C@@H](C)C2)cc1	584893397	VSWBDOWFUIMBJK-HNNXBMFYSA-N	284.403	2.998	0	50	CFAA	
COCC1(Cn2cnc3cccc(C)c3c2=O)CCC1	584891922	PGLLFICCWHIFKN-UHFFFAOYSA-N	272.348	2.522	0	50	CFAA	
O=c1c2cccnc2ncn1Cc1ccc2c(c1)CCCC2	584889757	XGYMXIHPZOWKOF-UHFFFAOYSA-N	291.354	2.719	0	50	CFAA	
CC[C@@H](CN(C)C)n1cnc2c(C)cc(C)cc2c1=O	584900764	JXXOISLRDXBWFQ-ZDUSSCGKSA-N	273.380	2.526	0	50	CFAA	
CC[C@H](CNc1nccc2ccccc12)N1CCOCC1	584902697	HOELUODMJHWKTO-OAHLLOKOSA-N	285.391	2.758	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@H](C(=O)O)C1)c1ccccc1Cl	269219832	ZQPRIOSNVYDLEF-UQSGXBNBSA-N	293.750	2.676	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@@H](C(=O)O)C2)C1	95875826	GKHJDGFBXSBMJI-IAQYHMDHSA-N	283.368	2.888	0	50	CFAA	in-vitro
CC(C)(C)CCS(=O)(=O)NCC[Si](C)(C)C	170619724	VWLQZQXRALUAJE-UHFFFAOYSA-N	265.495	2.680	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@@H]1CC[C@H]1c1ccccc1	195535433	OVBSTHHKNDQMLE-LSDHHAIUSA-N	254.333	2.999	0	50	CFAA	
Cc1occc1CNC[C@@H]1CCCO[C@H]1c1nccn1C	657326823	QRSUIFIXEKXHLE-LSDHHAIUSA-N	289.379	2.579	0	50	CFAA	
CC(C)CONC(=O)COCc1nc2ccccc2s1	750023136	DNUOCXMZTNZQLB-UHFFFAOYSA-N	294.376	2.517	0	50	CFAA	
Cc1nn[nH]c1NC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	585131486	XHBHUIBKMUQYTL-SCZZXKLOSA-N	250.346	2.514	0	50	CFAA	
C=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](C)[C@@H](F)C2)c1	867253337	KHAKBSIMNMSXFH-RISCZKNCSA-N	290.338	2.631	0	50	CFAA	
Cc1nonc1CN1C(=O)c2cccc3cccc1c23	95352354	IZJFJHURAVHHGC-UHFFFAOYSA-N	265.272	2.692	0	50	CFAA	
CCCCNC(=O)N(C)Cc1cc(-c2ccncc2)no1	1506410821	FXFHYKUBXLLTHK-UHFFFAOYSA-N	288.351	2.678	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccc(F)cc2)cc1	2610313	AWGYTUNGWQYCJS-UHFFFAOYSA-N	273.307	2.807	0	50	CFAA	biogenic
COc1ccccc1[C@@H](C)N(C)Cc1nc(C(=O)O)co1	1529189296	KRTJHOCIDGKQIM-SNVBAGLBSA-N	290.319	2.574	0	50	CFAA	
Cc1cc(N)n2nc(-c3ccc(Cl)cc3)cc2n1	208679	XANWCBJEPZOUIA-UHFFFAOYSA-N	258.712	2.940	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1)c1ccccc1	239352	AZORQGXJAXEIGC-UHFFFAOYSA-N	251.282	2.627	0	50	CFAA	in-vitro
Cc1ccc(Br)nc1N1CC[C@H](F)C1	1615612809	BFYZDBJDOWQJHQ-QMMMGPOBSA-N	259.122	2.701	0	50	CFAA	
CCCCNS(=O)(=O)c1ccccc1Br	7308680	GUEAABCLHZKAQF-UHFFFAOYSA-N	292.198	2.528	0	50	CFAA	in-vitro
COc1ccc(C(=O)C[C@@H](Nc2ccccc2)C(=O)O)cc1	1848442364	IRPDNLDKIOSYAJ-OAHLLOKOSA-N	299.326	2.833	0	50	CFAA	
CCN1CCC(NC(=O)Cc2c(F)cccc2Cl)CC1	13326151	XZHSLDFDOXLGCN-UHFFFAOYSA-N	298.789	2.622	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccccc1)NCC2	19229987	GZGZWZVAJDFXJK-KRWDZBQOSA-N	269.344	2.939	0	50	CFAA	biogenic,in-vitro
Cc1ccc(C(C)C)cc1OCCCN1CCNCC1	19973763	XHPPEXOESZIXIK-UHFFFAOYSA-N	276.424	2.793	0	50	CFAA	
O=C1Nc2cc(F)c(Br)cc2N2CCCC[C@@H]12	158822528	DLEQFWNSDFUFER-JTQLQIEISA-N	299.143	2.899	0	50	CFAA	
COCCCNCCOCCOc1ccc(C(C)C)cc1	2981045	CRNNFRFXPPYXBT-UHFFFAOYSA-N	295.423	2.832	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN(C)C1CCCCC1	4867882	DTYLIISEVDGUQM-INIZCTEOSA-N	277.408	2.999	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)Nc2ccncc2)cc1	4933089	VEJRZTHDHINHOB-GFCCVEGCSA-N	256.305	2.796	0	50	CFAA	
COc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1OC	6714524	QFIKQUJEVZVGOJ-LLVKDONJSA-N	286.331	2.590	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)NCc1cccs1	4488139	IWSKREXVOROFMN-UHFFFAOYSA-N	297.401	2.544	0	50	CFAA	
O=C(Cc1cccc(C(=O)O)c1)NCC12CCC(CC1)C2	630296357	BFVZZBFJKGYMMW-UHFFFAOYSA-N	287.359	2.624	0	50	CFAA	
O=C(Nc1ccc(F)nc1)N1CC[C@H](C2CCC2)C1	841673466	QRAUCOKNWLYPOC-NSHDSACASA-N	263.316	2.875	0	50	CFAA	
O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CC(C2CC2)=NO1	1875296096	YVMYYQNOKFSZCU-ZBFHGGJFSA-N	284.359	2.735	0	50	CFAA	
Cc1nn(C)c2nc(N3CCCC3)cc(Cl)c12	891394971	TVNLNGRIHFOHJY-UHFFFAOYSA-N	250.733	2.530	0	50	CFAA	
Cc1ccc([C@H]2OCCC[C@@H]2CNCCC(=O)O)cc1	1776003655	CIBJQOPDNSSEPL-GDBMZVCRSA-N	277.364	2.527	0	50	CFAA	
Cc1cccc(CN2CCCC[C@H]2C(=O)O)c1F	263362166	URWGDPICHUJDAX-LBPRGKRZSA-N	251.301	2.573	0	50	CFAA	
CCCc1cc(CN[C@H]2CCN(Cc3ccccc3)C2)on1	67790056	UCMPFPDNTBGITH-KRWDZBQOSA-N	299.418	2.991	0	50	CFAA	
O=C(O)c1cccnc1CN1CCCc2sccc2C1	652410987	PWJCTAZATITYPR-UHFFFAOYSA-N	288.372	2.790	0	50	CFAA	
c1ccc([C@@H]2CCc3nnc(Cn4ccnc4)n3CC2)cc1	2100477211	QACPNOKYITYPCF-OAHLLOKOSA-N	293.374	2.643	0	50	CFAA	
Cc1cc(CN=c2[nH]c(Cl)nc3[nH]ccc23)cc(C)n1	2325817583	CVMRRPZHSBNQKT-UHFFFAOYSA-N	287.754	2.657	0	50	CFAA	
Clc1ccccc1NCc1nnc2n1CCCC2	217317682	WVJGEYZIFJPCDM-UHFFFAOYSA-N	262.744	2.880	0	50	CFAA	
COc1ccc(OC(=O)COc2ccc(F)cc2)cc1	133004	YTNDSWXGBAUMSU-UHFFFAOYSA-N	276.263	2.819	0	50	CFAA	
O=C(NC[C@H]1OCCc2ccccc21)c1ccccc1	181785	FZOYTDDGZNWYDF-MRXNPFEDSA-N	267.328	2.730	0	50	CFAA	biogenic
Fc1ccc(CNCCc2ccc3c(c2)OCO3)cc1	2898536	SGBUUAUWRKRCBM-UHFFFAOYSA-N	273.307	2.887	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)n2nc(C)c(C)c2C)cc1	10155528	XOEMJNSTCPOLPU-UHFFFAOYSA-N	285.347	2.845	0	50	CFAA	
CC(C)n1cnnc1CNC(=O)c1ccc2c(c1)CCCC2	112292747	UKNFZXHLMLVBLM-UHFFFAOYSA-N	298.390	2.668	0	50	CFAA	
Cc1noc(C)c1CC(=O)N[C@@H](C)c1nc2ccccc2[nH]1	9378186	OYZGJNSDSDNHDE-JTQLQIEISA-N	298.346	2.588	0	50	CFAA	
CN(C[C@H]1CCCN1C)c1nnc(-c2ccccc2)s1	420643925	XYTNDURZBAZWMY-CYBMUJFWSA-N	288.420	2.736	0	50	CFAA	
COc1ccc(-c2nc(-c3cccc(N)c3)n[nH]2)cc1	26508139	CKKYTRZCCSPLSN-UHFFFAOYSA-N	266.304	2.730	0	50	CFAA	
CCN(C(=O)CCN1CC=CCC1)c1ccccc1C	65398436	YVKSQSJDZSHKPL-UHFFFAOYSA-N	272.392	3.000	0	50	CFAA	
CC(C)N1Cc2cc(Br)ccc2C1=O	66054627	LWLIXVFOQPOESZ-UHFFFAOYSA-N	254.127	2.813	0	50	CFAA	
CCc1noc([C@H](C)N[C@H](C)Cc2ccc(C)cn2)n1	20209030	QKDKHIIQWPMDNY-NEPJUHHUSA-N	274.368	2.617	0	50	CFAA	
C[C@@]1(CO)CCCN(Cc2cccc(-c3ncc[nH]3)c2)C1	20587297	BHRLTQPAZLROSW-QGZVFWFLSA-N	285.391	2.671	0	50	CFAA	
CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	122974479	KAEDOSUNWXSRKB-UHFFFAOYSA-N	288.388	2.720	0	50	CFAA	
CC(C)OCC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1	63782103	LFHOPFKQYSCMRF-CQSZACIVSA-N	297.782	2.665	0	50	CFAA	
CCN(C(=O)[C@@H](C)OC)c1ccc(Cl)cc1F	252499360	RZGYMEWPKXCPON-MRVPVSSYSA-N	259.708	2.867	0	50	CFAA	
Cc1nccc(C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1	229747506	CELBOGNRTYKIMG-AXAPSJFSSA-N	273.380	2.730	0	50	CFAA	
C[C@@H](Cc1cccs1)c1nc([C@H]2CCOC2)no1	120521862	GVMHZWYIPBSFGF-UWVGGRQHSA-N	264.350	2.981	0	50	CFAA	
Nc1c2cnnc-2ncn1Nc1ccc(Cl)cc1Cl	1384765	VKIQLRLSSYMLJD-UHFFFAOYSA-N	295.133	2.542	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NC1CC1	2805096	OFFJWZJIUWISHB-UHFFFAOYSA-N	295.692	2.532	0	50	CFAA	
COc1cc(F)cc(CNC(=O)Nc2ccc(F)cn2)c1	122347438	IJMWFTIDYIDOFD-UHFFFAOYSA-N	293.273	2.690	0	50	CFAA	
c1ccc(-c2nccn2CCCNc2cccnc2)nc1	72424207	XVXGEZNEYSUYFU-UHFFFAOYSA-N	279.347	2.842	0	50	CFAA	
COC(=O)C1=C(C)N(C)C(=O)C[C@H]1c1ccc(Cl)cc1	4784870	WGUSZQLBSPQOKK-LBPRGKRZSA-N	293.750	2.733	0	50	CFAA	
CN(Cc1cccn1C)C[C@@H]1CCN(C)[C@H]1c1cccnc1	328627856	GRBAWNLUONGLGQ-WMZOPIPTSA-N	298.434	2.545	0	50	CFAA	
COc1ccc(CN2CCN(C)[C@@H](c3ccccc3)C2)cn1	216030446	VXTXHRVTNMKRQZ-QGZVFWFLSA-N	297.402	2.579	0	50	CFAA	
O=C(c1ccc[nH]1)N1CCC(OCc2ccccc2)CC1	71877652	FAGBEMIHDKOHLD-UHFFFAOYSA-N	284.359	2.836	0	50	CFAA	
O=C(c1cc(-c2cccs2)on1)N1CCCCCO1	329920581	GZFDILYROHXQLS-UHFFFAOYSA-N	278.333	2.961	0	50	CFAA	
CC(C)(C)OC(=O)N(Cn1nnc2ccccc21)C1CC1	32603012	UMDHPPSRIPPNNA-UHFFFAOYSA-N	288.351	2.788	0	50	CFAA	
CC(C)n1cc(C(=O)N(Cc2cccc(O)c2)C2CC2)cn1	77300875	DPXRYCALBZOUQO-UHFFFAOYSA-N	299.374	2.974	0	50	CFAA	
CCNC(=O)Cc1ccc(-c2cccc3c2CCNC3)cc1	72131901	ZAUYVELCEUAVTQ-UHFFFAOYSA-N	294.398	2.678	0	50	CFAA	
O=C(Nc1ccnn1Cc1ccco1)c1ccccc1	32497969	JIMXBMGDCQGZNF-UHFFFAOYSA-N	267.288	2.777	0	50	CFAA	
CCc1cc(NC(=O)[C@@]2(C)CCN(C(C)=O)C2)ccc1C	368074565	JBGBBZWVKPKURB-KRWDZBQOSA-N	288.391	2.754	0	50	CFAA	
CC(=O)S[C@H]1CCCN(C(=O)OC(C)(C)C)C1	72206809	LGDAYHSPCJKPMY-JTQLQIEISA-N	259.371	2.666	0	50	CFAA	
COc1cccnc1CN[C@@H](C)c1csc(C)n1	453382795	ZOWSXAAIQNSGHU-VIFPVBQESA-N	263.366	2.706	0	50	CFAA	
CCc1nc(=NCCc2nc3ccccc3o2)[nH]cc1C	426382853	BRCRLYOWWSPRPJ-UHFFFAOYSA-N	282.347	2.565	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCSC2)c2ccc(F)cc2n1	81032281	QPFQZCQLZULOSW-LLVKDONJSA-N	290.363	2.918	0	50	CFAA	
O=C(NC1(c2ccccc2)CC1)N1CCCC[C@@H]1CCO	426641368	LPFYUHWBKMMWBP-OAHLLOKOSA-N	288.391	2.622	0	50	CFAA	
FC(F)Oc1ccccc1-c1nc([C@H]2CCOC2)no1	96160041	MMRRVGLENMYKNE-QMMMGPOBSA-N	282.246	2.842	0	50	CFAA	
CCCSCC(=O)N1CCC[C@](CO)(CCC)C1	91973710	FEWUZSPCOIKGDU-CQSZACIVSA-N	273.442	2.531	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(=O)n1CCCCF	95375052	ZPBZWUXSMGBBDA-UHFFFAOYSA-N	251.223	2.925	0	50	CFAA	
Brc1cccc2c1CNCC21CCC1	238068909	DJQKYDNITFABQB-UHFFFAOYSA-N	252.155	2.974	0	50	CFAA	
CN(CC(C)(C)CO)C(=O)c1csc2ccccc12	296119714	IZVFIPXGZCVPKE-UHFFFAOYSA-N	277.389	2.992	0	50	CFAA	
CCOc1ccc(CC[C@H]2COc3ccccc3O2)nn1	252501698	UHYQVDFRYDSGNH-ZDUSSCGKSA-N	286.331	2.648	0	50	CFAA	
O=C(NCCc1cccc2ccccc12)[C@H]1CCCNCC1	534667455	VTEGTEDNENXYAI-KRWDZBQOSA-N	296.414	2.888	0	50	CFAA	
COc1ccccc1OC[C@H](C)NC(=O)NC1(C)CCC1	534593380	WQKDATWNPAAHRB-LBPRGKRZSA-N	292.379	2.704	0	50	CFAA	
CCCOc1c(CNC(=O)NCC(C)C)cccc1OC	534578152	MVFPMZPOUHHLSB-UHFFFAOYSA-N	294.395	2.939	0	50	CFAA	
COc1ccc(CC[C@@H](C)NC2(C(=O)O)CCC2)cc1	534663386	UUMFVZZFVZMCKN-GFCCVEGCSA-N	277.364	2.613	0	50	CFAA	
COc1ccccc1CNC(=O)N1CC=C(C)CC1	270048716	LWCIEXDANWSNQG-UHFFFAOYSA-N	260.337	2.557	0	50	CFAA	
CCCn1c(C)nc2cc(NC(=O)COCC)ccc21	823316707	XUJQVPKDPZPYGX-UHFFFAOYSA-N	275.352	2.730	0	50	CFAA	
Cc1nn(C)c(C)c1-c1cc(C(C)(C)C)nc(N(C)C)n1	823741553	OKSRLTYHYYVART-UHFFFAOYSA-N	287.411	2.857	0	50	CFAA	
N[C@@H]1CC[C@@H](n2cnc3c(Cl)ccc(Cl)c3c2=O)C1	670438335	ZHDTWFUIPNZBDH-HTQZYQBOSA-N	298.173	2.756	0	50	CFAA	
Cc1cc(F)cc(C(=O)OCc2ccc3nn[nH]c3c2)c1	1356029140	IDQSSFMSDLZRTM-UHFFFAOYSA-N	285.278	2.762	0	50	CFAA	
CN1C[C@@H]2CC[C@H]1CN(Cc1ccc3occc3c1)C2	1565507518	MNSKYDFCFNJKBL-HOCLYGCPSA-N	270.376	2.959	0	50	CFAA	
Cc1cc(=NC2CCN(C(=O)c3ccccc3)CC2)cc[nH]1	663358884	DNXHQCDLXMARGP-UHFFFAOYSA-N	295.386	2.529	0	50	CFAA	
Nc1c(-c2nc(C3CC3)cs2)nnn1Cc1ccccc1	585138001	HDVZYVGUPHNZQU-UHFFFAOYSA-N	297.387	2.910	0	50	CFAA	
NCC[C@H]1CCCN(C(=O)c2cccn2C2CCCC2)C1	1615053494	YKTUZIFRNZSIAN-CQSZACIVSA-N	289.423	2.804	0	50	CFAA	
CCc1noc(NC(=O)[C@H](C)CN2CCCCC2)c1C	1506397080	MUUQUQMRFCKDAV-LLVKDONJSA-N	279.384	2.606	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)[C@H](C)Cn1cccn1	1529172826	PWDFOTZWLFFRQT-GFCCVEGCSA-N	289.383	2.716	0	50	CFAA	
CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1Cl	1074400	VQERASUWYBGDBR-NSHDSACASA-N	283.755	2.648	0	50	CFAA	
O=C(COc1ccc(Cl)cc1Cl)Nc1ccon1	372369	AJGNXJLRYNMZCC-UHFFFAOYSA-N	287.102	2.999	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3cc(C(C)=O)ccn3)C[C@@H]21	1704339472	ICSFBDJNYSBPCW-HLLBOEOZSA-N	288.391	2.662	0	50	CFAA	
COC[C@@H](C)NC(=O)c1cc(-c2cccc(Cl)c2)on1	425658	WNXXOKORCOTEPT-SECBINFHSA-N	294.738	2.760	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)c1c[nH]nc1C1CCCCC1)C2	1772808586	VBTMZKJVUFYGJI-MLGOLLRUSA-N	273.380	2.939	0	50	CFAA	
CCO[C@@H](C)c1nnc2n1-c1ccccc1SC2	1772811113	PYFYQEJPIRDRLH-VIFPVBQESA-N	261.350	2.971	0	50	CFAA	
CCOc1ccc2nc(NC(=O)CC(C)=O)sc2c1	5863614	GXFGVXXEQKKDGE-UHFFFAOYSA-N	278.333	2.613	0	50	CFAA	
C[C@H](NC(=O)c1ccco1)c1nc2ccccc2n1C	15922078	ARZAXDBHHXBWHZ-JTQLQIEISA-N	269.304	2.657	0	50	CFAA	
O=C(NCCCn1ccnc1)c1cc(F)c(F)cc1Cl	16400514	DWOKROGSCDUYIR-UHFFFAOYSA-N	299.708	2.635	0	50	CFAA	
Cc1cc(-c2cc(F)ccc2C)ccc1OCC(N)=O	43089059	FPJKDTGTMGGFPU-UHFFFAOYSA-N	273.307	2.974	0	50	CFAA	
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)[nH]1	2519517	GZLVBKVTMBRGLV-UHFFFAOYSA-N	261.165	2.944	0	50	CFAA	
CCOCCCNC(=O)c1ccccc1SC	2882782	SFQXRDBGFQWIGM-UHFFFAOYSA-N	253.367	2.565	0	50	CFAA	
Cc1ncc(C(=O)N(C)Cc2[nH]c3ccccc3c2C)cn1	1857687239	MMUSZKBPLBYJEY-UHFFFAOYSA-N	294.358	2.847	0	50	CFAA	
O=C(Cc1cccs1)Nc1nccc2cccnc12	1875243659	QYNROOQAHDIDHY-UHFFFAOYSA-N	269.329	2.873	0	50	CFAA	
Cc1nc(C(=O)Nc2ccc(CN(C)C)c(C)c2)c(C)o1	408520062	WODNCKMLBGLMFW-UHFFFAOYSA-N	287.363	2.914	0	50	CFAA	
CN(C(=O)[C@@H]1[C@H]2CCC[C@H]21)C1CCN(c2ccncc2)CC1	253369590	FGRXPVFLEJJTIN-FVQHAEBGSA-N	299.418	2.555	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)OCc2ccccc2)CC1	22008619	XXDBOGXZKIODTO-UHFFFAOYSA-N	291.347	2.598	0	50	CFAA	in-vitro
CCc1ncc(NCc2cnn(C(C)(C)C)c2)cn1	902205328	NCYRKIILMGVFDM-UHFFFAOYSA-N	259.357	2.603	0	50	CFAA	
Cc1ccc2nc(C)cc(OC[C@H]3COCCO3)c2c1	902693324	SIPRFEFJPRXUNV-CYBMUJFWSA-N	273.332	2.646	0	50	CFAA	
Cc1cc([C@@H](C)NC(=O)c2cc3c(C)n[nH]c3cn2)c(C)o1	1875283243	KVZROAVPLIPOML-SECBINFHSA-N	298.346	2.967	0	50	CFAA	
CC(C)c1ccc([C@H](C)N=c2cc[nH]c(=N)[nH]2)cc1	1875353880	JIJRTKOEOLLLTM-NSHDSACASA-N	256.353	2.608	0	50	CFAA	
COc1cccc2cc(OC[C@@H]3C[N@@]3C3CCC3)cnc12	1875380121	FVAUSMUVTKLLJB-LIRRHRJNSA-N	284.359	2.859	0	50	CFAA	
COC(=O)/C=C/CCNC(=O)C[C@H](C)c1ccccc1F	1875314193	LVRSSUGQGZZKEV-LHXVZLOVSA-N	293.338	2.555	0	50	CFAA	
c1cc2c(=N[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@H]43)[nH]cnc2cn1	1875338985	SACASZDPHVHQDZ-MYYUVRNCSA-N	280.375	2.683	0	50	CFAA	
COC1(OC)CCOC[C@H]1NCc1ccc(C)cc1Cl	877871186	LYDAYYLGBFBXIA-CQSZACIVSA-N	299.798	2.516	0	50	CFAA	
COc1ccc(COc2ncc(Br)cn2)cc1	38537645	DFRQBWBLLNYQKN-UHFFFAOYSA-N	295.136	2.827	0	50	CFAA	in-vitro
CC[C@H](NCc1cnnn1CC)c1cccs1	459402531	JXZFPTTXUVEXAM-NSHDSACASA-N	250.371	2.600	0	50	CFAA	
CC(C)Cc1csc([C@H]2CN3CCC[C@H]3CO2)n1	334343312	LXFMPHCEZLNORT-QWHCGFSZSA-N	266.410	2.877	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1	42677	VKONXZKTIYILTI-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	
C[C@H](C(=O)N1CCCC[C@@H]1C1CCOCC1)n1cccc1	2325810139	AIMPRPGIDKBASQ-GDBMZVCRSA-N	290.407	2.857	0	50	CFAA	
O=C(CN1CCCCC1)Nc1ccc(Cl)cc1	55236	LEKLYHHAPFRUJV-UHFFFAOYSA-N	252.745	2.764	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccccc2OC)cc1	121900	PTMWCFLBHAYMRI-UHFFFAOYSA-N	299.326	2.663	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	397905	VHDUCGDGGIOQHQ-RYUDHWBXSA-N	261.321	2.825	0	50	CFAA	
COc1ccc(S(=O)c2ccc(OC)cc2)cc1	1675846	LEDPSBGADKSDKI-UHFFFAOYSA-N	262.330	2.871	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@H]1CC=CCC1	249702884	ZHIJIYHYIJUCJB-ARFHVFGLSA-N	276.424	2.818	0	50	CFAA	
Cc1nn(C)cc1-c1cc(C(=O)O)c2ccccc2n1	2537760	DZYONTRWZUBEEH-UHFFFAOYSA-N	267.288	2.642	0	50	CFAA	
O=C(NCCCn1ccnc1)c1csc2ccccc12	2872676	SMDBDVYWKFMQMH-UHFFFAOYSA-N	285.372	2.918	0	50	CFAA	
CCOc1cc(C(N)=O)ccc1OCc1ccccc1F	6701820	CEOCRUCYAXNAJU-UHFFFAOYSA-N	289.306	2.902	0	50	CFAA	
O=C1CCc2cc(-c3nc(-c4ccncc4)no3)ccc2N1	225387022	YUNOUQJEROHVHF-UHFFFAOYSA-N	292.298	2.683	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)OCCCCCO)C1(C)C	225665364	UWYHFDCZHVGLRR-CHWSQXEVSA-N	254.370	2.931	0	50	CFAA	
CN(C)C(=O)c1cccc(CCNc2ccc(F)cn2)c1	225821056	RABVHKJMDISMKF-UHFFFAOYSA-N	287.338	2.577	0	50	CFAA	
O=C(O)CCCN1CCC(COc2ccccc2)CC1	116369407	LXZNHYZWCJCWML-UHFFFAOYSA-N	277.364	2.642	0	50	CFAA	
CC(C)c1ccc(CC(=O)NC[C@]2(C)CCN(C)C2)cc1	67770816	KITTXDODWHXNSW-SFHVURJKSA-N	288.435	2.811	0	50	CFAA	
Cc1nc(N2CCCCC2)nc2c1C(=O)C[C@H](C)C2	10156853	OPCQRQBBWIGCHO-SNVBAGLBSA-N	259.353	2.540	0	50	CFAA	
OCCOCCNCc1ccc(-c2ccccc2Cl)o1	10436386	TWLWKHPWANPIDK-UHFFFAOYSA-N	295.766	2.699	0	50	CFAA	
CC(C)c1[nH]nc2c1[C@@H](c1cccc3nonc13)CC(=O)N2	65536505	GXTGZBNHKPEPFI-SECBINFHSA-N	297.318	2.543	0	50	CFAA	
COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	27981379	XUFDEWYARHDJQD-UHFFFAOYSA-N	251.282	2.820	0	50	CFAA	
C1CCC(N2CCC(CN[C@H]3CCSC3)CC2)C1	65403285	KBAAMLHNGDVWFY-AWEZNQCLSA-N	268.470	2.736	0	50	CFAA	
CCOc1cc(N2CCC[C@H]2c2ccco2)ncn1	124848664	RLBJUSDPXAUIPQ-NSHDSACASA-N	259.309	2.810	0	50	CFAA	
O=C(O)C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	317079425	NXKMQGFLFCEDLF-RMRHIDDWSA-N	297.354	2.804	0	50	CFAA	
CCN(C)c1ccccc1CN[C@@H]1CCN2CCC[C@H]2C1	252510635	AZAGKHNKHOSHAZ-SJORKVTESA-N	287.451	2.859	0	50	CFAA	
COc1cc2c(cc1CN(C)Cc1ccn[nH]1)CCC2	216186711	GIESYJRNSCSCOX-UHFFFAOYSA-N	271.364	2.539	0	50	CFAA	
O=c1cc(O)c2cc(Br)cc(Cl)c2o1	71404792	XVJBVJORUASITM-UHFFFAOYSA-N	275.485	2.915	0	50	CFAA	
CCCc1ccc(-c2nccn2CCN2CCCC2=O)o1	71388542	MCUVVIQHWMUGEU-UHFFFAOYSA-N	287.363	2.718	0	50	CFAA	
O=C(c1ncoc1C1CC1)N1CCC[C@H]1c1cccnc1	328717351	UNJSJVVJLYBCRH-ZDUSSCGKSA-N	283.331	2.924	0	50	CFAA	
CCS[C@H]1CCCCN(CC2(C(=O)OC)CC2)C1	253425572	UWBCDKYINAWJCZ-LBPRGKRZSA-N	271.426	2.547	0	50	CFAA	
CO[C@H](C)C(=O)Nc1cccc(NCc2cscn2)c1	121610647	CAUXHAUDJWPPQG-SNVBAGLBSA-N	291.376	2.729	0	50	CFAA	
CC(C)CCc1noc(Cn2cnc(C(C)(C)C)n2)n1	332657784	NVYMLWNSWYAVJC-UHFFFAOYSA-N	277.372	2.596	0	50	CFAA	
C[C@H](c1ccccc1)N(C(=O)c1cnnn1C)C1CCCC1	333367295	IKJDFBJKEQBKPQ-CYBMUJFWSA-N	298.390	2.961	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N3CCCC[C@@H]3CN)cc2c1	237898069	VKLBFGVAGMNWSS-OAHLLOKOSA-N	297.402	2.805	0	50	CFAA	
CCCc1cnc(C)nc1-c1cc(N)nc2[nH]ccc12	72158505	CTAZNJMZVCUSJZ-UHFFFAOYSA-N	267.336	2.863	0	50	CFAA	
CCc1nccc(CN(C)Cc2n[nH]c3c2CCCCC3)n1	215249341	FFOCASHNRBCATK-UHFFFAOYSA-N	299.422	2.663	0	50	CFAA	
CNCc1cc(-c2cc(Br)ccc2F)n[nH]1	132191304	SOQYFFNAXNCBOC-UHFFFAOYSA-N	284.132	2.698	0	50	CFAA	
O=C(c1onc2c1CCCC2)N1CCC[C@@H]1c1ccccn1	426575092	WUPADCSOAVPEHM-OAHLLOKOSA-N	297.358	2.926	0	50	CFAA	
N[C@H]1CCCN(C2CCN(c3ccccc3Cl)CC2)C1	426494338	PCQMRZODOWZNMP-ZDUSSCGKSA-N	293.842	2.732	0	50	CFAA	
Cc1ccsc1CN(C)[C@@H](C(=O)O)c1c(C)noc1C	95365345	BNUQYCJPFYLXNI-CYBMUJFWSA-N	294.376	2.919	0	50	CFAA	
CCOc1ccccc1-c1nc(C)nc2c1cnn2C	426728292	OIXCVKZLBAYHAK-UHFFFAOYSA-N	268.320	2.737	0	50	CFAA	
COC[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C	149420604	KISRNYWVLNXBFM-GFCCVEGCSA-N	263.337	2.999	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1C1CC1	91781183	DRIYIJOVZXTIKF-UONOGXRCSA-N	279.767	2.883	0	50	CFAA	
CCc1cccc(OCCN(C)C(=O)[C@H]2CC23CC3)c1	97601086	PWEYBKMBPGTBBD-OAHLLOKOSA-N	273.376	2.886	0	50	CFAA	
CCC(CC)(CO)CN(C)c1cc(C2CC2)ncn1	91651274	XFKOCCKYMWDHSU-UHFFFAOYSA-N	263.385	2.589	0	50	CFAA	
CC(C)C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(F)(F)F	238168226	MUJOGMJYEGHPQF-LLVKDONJSA-N	299.289	2.943	0	50	CFAA	
CN(C)c1ncc(CN[C@@H]2[C@@H](c3ccccc3)C2(C)C)cn1	623606757	JNPXVWGAIXFHMP-HZPDHXFCSA-N	296.418	2.824	0	50	CFAA	
COC[C@@H]1CCCN1C(=O)NCc1cccc(Cl)c1C	534674523	XIQRRNUXCVYKIE-ZDUSSCGKSA-N	296.798	2.969	0	50	CFAA	
O=C(c1cscc1Br)N1CCCC1	286173027	OTOKHJHKRGJUCT-UHFFFAOYSA-N	260.156	2.747	0	50	CFAA	
CCc1onc(-c2ccc(Br)o2)c1C(=O)O	675057944	SPKHOECENSQPQB-UHFFFAOYSA-N	286.081	2.958	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)COC1CCCC1	12419901	NEIQOMXRXOKOES-MGPQQGTHSA-N	255.402	2.569	0	50	CFAA	
CCc1noc(C)c1NC(=O)[C@H]1CCCO[C@H]1CC	408474591	GDSISTAQSILXFL-JQWIXIFHSA-N	266.341	2.689	0	50	CFAA	
Cc1ccncc1CNC(=O)[C@@H]1CCc2ccccc2C1	569347938	XMIFTNYHIRHZQX-MRXNPFEDSA-N	280.371	2.811	0	50	CFAA	
Cc1ccc2ncnc(N[C@H]3COC(C)(C)C3)c2c1	664144405	JEVNQFKDOFKVCN-LLVKDONJSA-N	257.337	2.918	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@@H]1CCCO[C@H]1C	668283764	XFRGFIVAZSMQIU-NWDGAFQWSA-N	291.347	2.755	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc2ccccc2[nH]1	670452606	OAIHAQSTWPFWME-ITGUQSILSA-N	271.364	2.705	0	50	CFAA	
Cc1nccc(N2CCOc3ccccc3[C@H]2C)n1	584907184	RWKDCEWIYIXCHP-LLVKDONJSA-N	255.321	2.745	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)N2CCC[C@H]2c2nc[nH]n2)CC(C)(C)C1	585131235	PLFIYYUXSSWVFO-XQQFMLRXSA-N	290.411	2.931	0	50	CFAA	
Cc1ccc(NCc2nc(Br)nn2C)c(F)c1	585137357	UKIIZYQGBKLAMH-UHFFFAOYSA-N	299.147	2.637	0	50	CFAA	
Cc1cc(C)cc(C(=O)N[C@@H](c2ncon2)C2CC2)c1	1616038975	VENZHDKDLYZYLJ-CYBMUJFWSA-N	271.320	2.568	0	50	CFAA	
Cc1cccc(O)c1NC(=O)c1cc(-c2ccn(C)c2)[nH]n1	1637111161	UGDHTLXUTTWQQU-UHFFFAOYSA-N	296.330	2.682	0	50	CFAA	
Cc1cc(CN2CCC(c3ccncc3)CC2)on1	215675522	BMJCGBRRERIJKX-UHFFFAOYSA-N	257.337	2.758	0	50	CFAA	
CN1Cc2cc(-c3cnc(C(C)(C)C)[nH]3)ccc2C1=O	1875246748	AFTNENUYSJFIIF-UHFFFAOYSA-N	269.348	2.960	0	50	CFAA	
CN(C)C(=O)c1ccc(NC(=O)c2ccccc2)cc1	6335268	XFJPIIHTXQYORI-UHFFFAOYSA-N	268.316	2.641	0	50	CFAA	
CC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21	5072888	XMYDQZMDMBKIEW-UHFFFAOYSA-N	258.346	2.933	0	50	CFAA	
c1ccc2[nH]c([C@@H]3CCCN(CCn4cccn4)C3)nc2c1	19146980	JVZYUCVVIYVKLF-CQSZACIVSA-N	295.390	2.639	0	50	CFAA	
COc1cccc(CN[C@@H](C)[C@@H](O)c2ccccc2)c1	19871895	MHEHZSWZFJUYMH-SUMWQHHRSA-N	271.360	2.907	0	50	CFAA	
CSc1nc(O)c(CCC[Si](C)(C)C)c(O)n1	169794754	SHACROWHGDEYLZ-UHFFFAOYSA-N	272.446	2.881	0	50	CFAA	
Cc1cc(NC(=O)c2cccc(Br)c2)no1	2753473	VWCWOTQRIORUBW-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
CCOC(=O)[C@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1	4387725	NJVGLBRHZLKKAW-NSHDSACASA-N	290.315	2.740	0	50	CFAA	
C[C@@H](CN(C)C)C(=O)Nc1ccc2nc(C3CC3)oc2c1	1857529226	YKNGPYAMJVGOCI-JTQLQIEISA-N	287.363	2.841	0	50	CFAA	
CCc1cc(N2CCN([C@@H]3CCC(C)(C)C3)CC2)ncn1	1857677379	YXRUVVCEGZVJNR-OAHLLOKOSA-N	288.439	2.740	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ccc(O)cc3F)cc2)CN1	1875249637	LSCWMVLXTFWYII-GFCCVEGCSA-N	271.291	2.802	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)cc1F	474129	BKYTYIUGTAYALG-NXEZZACHSA-N	281.258	2.570	0	50	CFAA	
O=C1N=C(O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]12	4163338	FDRYJBYIRWGIHR-KKUMJFAQSA-N	294.310	2.661	0	50	CFAA	
Cn1ccc2ccc(C(=O)N3C[C@@H]4CCC[C@@H]43)cc21	631408085	DYVXPIAHZDEHJJ-KBPBESRZSA-N	254.333	2.803	0	50	CFAA	
CCS(=O)(=O)CCN[C@H]1C[C@H](c2ccccc2)C1(C)C	123151628	YRGPDYJRLDAQHO-CABCVRRESA-N	295.448	2.593	0	50	CFAA	
Cc1cc(C)n(C(=O)COc2cccc(C)c2C)n1	14649173	YOMRLPFJCSURSO-UHFFFAOYSA-N	258.321	2.836	0	50	CFAA	
O=C(Cn1cccn1)N1CCC[C@@H]1CCc1ccccc1	363213689	BZAXKHXZKAOGHX-MRXNPFEDSA-N	283.375	2.507	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNc2ccc(C(=O)O)cc2C1	1857781155	PTBJIAYZAYCWBX-UHFFFAOYSA-N	292.335	2.547	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCC2)N1CCC[C@@H]2C[C@@H]21	1875277421	LBHKQAXWVNHWSH-YPMHNXCESA-N	258.321	2.638	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@@H]1C[C@@H]1C[C@H]1C(=O)O	1875295743	PLIUVOPTIDAPEH-IJLUTSLNSA-N	283.368	2.887	0	50	CFAA	
Cn1cc(C[N@@]2C[C@@H]2COc2cccc3ccccc23)cn1	1875379451	QMECOAISLQUQEN-IERDGZPVSA-N	293.370	2.837	0	50	CFAA	
N[C@H]1C[C@H](c2cccc(-c3cccc4c3OCC(=O)N4)c2)C1	1875324112	IEXNXPRMNSUBRE-HDJSIYSDSA-N	294.354	2.889	0	50	CFAA	
Cc1ncsc1CN[C@H]1CC[C@@H](c2ccnn2C)C1	888094229	XOEMZAREGJRMNE-NEPJUHHUSA-N	276.409	2.611	0	50	CFAA	
COc1ccc(NC(=O)c2cc(C)c(C)o2)c(C(=O)O)c1	1775996425	BPISVTVVIPFWQJ-UHFFFAOYSA-N	289.287	2.856	0	50	CFAA	
CC[C@@](COC)(C(=O)O)n1cc(-c2ccccc2F)cn1	1776003790	HEOZPIMFVZLVIF-OAHLLOKOSA-N	292.310	2.526	0	50	CFAA	
COc1cccc(-c2noc(Nc3c(C)nn(C)c3C)n2)c1	1319275727	GDFQATMEQXHKDA-UHFFFAOYSA-N	299.334	2.839	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CCN(Cc3cc4ccccc4o3)C[C@@H]21	721772166	VYNMKDKTMIGXIW-KCQAQPDRSA-N	271.316	2.585	0	50	CFAA	
O=C(Cc1ccccc1)N1CCC(c2ccccc2)=N1	53711	KPCSAPOGGDNCST-UHFFFAOYSA-N	264.328	2.866	0	50	CFAA	biogenic
Cc1ccc(NC(=O)CSc2nccn2C)cc1C	129551	JWEDUCWTODXXSM-UHFFFAOYSA-N	275.377	2.768	0	50	CFAA	
O=C(NCc1cccs1)c1nc(-c2cccs2)no1	1426614	UFGGMOHTMNWUJP-UHFFFAOYSA-N	291.357	2.790	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2nc(COC)n(C)n2)cc1	2100543381	RKYMNWWVMWENNC-NSHDSACASA-N	275.352	2.726	0	50	CFAA	
O=S(=O)(O)c1cnccc1SCc1ccccc1	2027568	TVDLDJRZBUVUCX-UHFFFAOYSA-N	281.358	2.621	0	50	CFAA	
CCc1cccc(OCC(=O)Nc2nnc(CC)s2)c1	145582	JXXZOWIFCXXDTR-UHFFFAOYSA-N	291.376	2.680	0	50	CFAA	
CCN(CC)CC(=O)Nc1ccc(Br)cc1	152107	XPYYSODZGKVELO-UHFFFAOYSA-N	285.185	2.729	0	50	CFAA	
OC[C@H]1CCCCN1Cc1ccccc1Br	211744	LYEUTTLOUGQRTB-GFCCVEGCSA-N	284.197	2.796	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1	435222	FFJCYULSGOGOPZ-UHFFFAOYSA-N	299.282	2.562	0	50	CFAA	
CC1(C)C(c2ccccc2)=[N+]([O-])[C@H](c2cccnc2)N1O	437328	OPUUMDUTTFSISZ-HNNXBMFYSA-N	283.331	2.563	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ncccc2Cl)cc1	483345	LDQDZKUUBLXISR-UHFFFAOYSA-N	298.751	2.544	0	50	CFAA	
Cc1nc(NC(=O)c2sc(C(C)C)nc2C)ns1	2356151624	QILOLNPIQBHNQU-UHFFFAOYSA-N	282.394	2.987	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1ccc(N(C)C)cc1	6831378	YBGFGFQNFAGHOK-UHFFFAOYSA-N	259.309	2.610	0	50	CFAA	
CC[C@H](N[C@@H](C)[C@H]1CN(C)CCO1)c1ccccc1F	225561364	YOQVJUKLNKCWKT-VBNZEHGJSA-N	280.387	2.586	0	50	CFAA	
COc1cccc(C[C@H]2C(=O)Nc3ccccc32)c1	101016673	HTCZUIWPAZEALN-CQSZACIVSA-N	253.301	2.974	0	50	CFAA	
Oc1ccc(Cc2nncn2-c2ccccc2F)cc1	67880990	OLFNSWSDZZXDGX-UHFFFAOYSA-N	269.279	2.703	0	50	CFAA	
Cc1noc(C)c1COc1cccc(/C=C/C(=O)O)c1	20526767	MBDDLNNABZOTND-VOTSOKGWSA-N	273.288	2.968	0	50	CFAA	
CCc1nnnn1-c1ccccc1NC(=O)c1cccs1	118741557	JWUXAPFTBBDBLS-UHFFFAOYSA-N	299.359	2.539	0	50	CFAA	
CCc1ncsc1NC(=O)[C@H](OC)[C@H](C)CC	331065403	PRMQUPBEXSNXBJ-PSASIEDQSA-N	256.371	2.705	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1	252504719	DMDZWBISFUBONY-MEYUZBJRSA-N	289.375	2.963	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncc(F)cc1F	77338869	DFCJYRNLYCJKCT-PEXQALLHSA-N	266.291	2.668	0	50	CFAA	
OC1(Cc2cccc(F)c2)CC(NC[C@H]2CCC=CO2)C1	365122764	SMZHWEVVBQXRCA-AQFXKWCLSA-N	291.366	2.544	0	50	CFAA	
Cc1ccn2c(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c(C)nc2c1	71761415	MENZEVOHENFMRR-GASCZTMLSA-N	295.386	2.989	0	50	CFAA	
Cc1nc(CN[C@H]2CCc3ccccc3OC2)oc1C	367220518	VOSVMHGOLAOWRC-AWEZNQCLSA-N	272.348	2.775	0	50	CFAA	
Cc1cc2cc(C(=O)N[C@H]3CC34CCNCC4)oc2cc1C	368229360	SNHGFGZJKKROQS-INIZCTEOSA-N	298.386	2.922	0	50	CFAA	
Cc1noc(C)c1-c1noc([C@@H]2CCC(C)(C)O2)n1	333223045	MQOFBIUTNJYNEN-VIFPVBQESA-N	263.297	2.972	0	50	CFAA	
Cc1nc(C2CC2)ccc1C(=O)N(C)Cc1ccccn1	448746834	WDNLUOCVNIMLNR-UHFFFAOYSA-N	281.359	2.935	0	50	CFAA	
O=C(Nc1nc[nH]n1)C12CCC(C(F)(F)F)(CC1)CC2	377723389	LEJQNXALYBLZCZ-UHFFFAOYSA-N	288.273	2.646	0	50	CFAA	
Cc1ccc(CC(=O)N2CCC[C@H](CCC(=O)O)C2)s1	237668089	WWPPPJJTWQSESP-GFCCVEGCSA-N	295.404	2.702	0	50	CFAA	
Cc1cc(C)n(CCCC(=O)NCc2ccccc2)n1	32498225	KWZDVHOOMXHTMP-UHFFFAOYSA-N	271.364	2.597	0	50	CFAA	
Cc1nn(C)cc1[C@H](C)NC(=O)c1cc[nH]c1C(C)C	285402962	UDDMVFSHHRAGQK-JTQLQIEISA-N	274.368	2.671	0	50	CFAA	
Cn1cc(C(=O)N2CCOC[C@@H]2C2CCC2)c2ccccc21	335511995	ILLFVRFQQUBRGZ-QGZVFWFLSA-N	298.386	2.819	0	50	CFAA	
CCN(CC(C)C)C(=O)Nc1cnn(CC(F)F)c1	174833676	AKEVIDUJUJWUSH-UHFFFAOYSA-N	274.315	2.658	0	50	CFAA	
Cc1nc(Nc2ncnc3ccncc23)sc1C	337408074	UKMKKBREPBDVKG-UHFFFAOYSA-N	257.322	2.842	0	50	CFAA	
Cc1ccc(COC[C@@H](O)CN2CCC[C@@H](C)C2)cc1	222457667	AXOOJLOJCMLUJF-WBVHZDCISA-N	277.408	2.604	0	50	CFAA	
COc1ccccc1CCc1nc(-c2ccc(C)nn2)no1	82107346	HWLWJRJWQORMNY-UHFFFAOYSA-N	296.330	2.629	0	50	CFAA	
Brc1cc(Br)c2cncn2c1	237982941	YQNLRIJQBDQKGC-UHFFFAOYSA-N	275.931	2.859	0	50	CFAA	
CC(=O)c1cc(OCc2ccccc2)cc(N)c1O	90598164	VHNDAASEYRABBJ-UHFFFAOYSA-N	257.289	2.756	0	50	CFAA	in-vitro
COC(=O)c1cn2cc(Cl)cc(Br)c2n1	97756774	LVSBVWUPFZQCLR-UHFFFAOYSA-N	289.516	2.537	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1C(=O)C/C=C/c1cccc(F)c1	238028585	YOQICIARVCBZGD-YVZNUBBCSA-N	291.322	2.695	0	50	CFAA	
CCCC[C@H](C)C(=O)NCc1ncn(-c2ccccc2)n1	294118066	KFTHHECJZQHCLN-ZDUSSCGKSA-N	286.379	2.710	0	50	CFAA	
Cc1c(-c2cccc(CO)c2)c(C(F)(F)F)nn1C	96130624	CTAJQNFVTYCLGT-UHFFFAOYSA-N	270.254	2.907	0	50	CFAA	
CCCCCc1nc(-c2sc(N)nc2C)n[nH]1	822859005	IXDGUNQJILRQRY-UHFFFAOYSA-N	251.359	2.552	0	50	CFAA	
CC(=O)[C@@H]1COc2c(Br)cccc2C1	675063705	LEPPSZUOHVZRJX-VIFPVBQESA-N	255.111	2.589	0	50	CFAA	
CCc1ccc2c(c1)CCN2C(=O)NCc1ccon1	1548453729	ZFMADQPODSUVHU-UHFFFAOYSA-N	271.320	2.509	0	50	CFAA	
Cc1ccccc1OCc1noc([C@@]2(C)CCCO2)n1	273935661	XLXPOQLKIQQQAV-OAHLLOKOSA-N	274.320	2.983	0	50	CFAA	
C[C@@H](Nc1ccc(OCCO)nc1)c1ccccc1F	170592807	KRKSHWAQNSYSSB-LLVKDONJSA-N	276.311	2.765	0	50	CFAA	
Cc1cc(O)cc(C(=O)N[C@H](C)C[C@H](O)c2ccco2)c1	170593229	DHKJHZPEHZGQTA-RISCZKNCSA-N	289.331	2.536	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@@H]2CCCO2)c2cccc(Cl)c2O1	170608946	JWYWTASWMLTVND-SKDRFNHKSA-N	281.739	2.633	0	50	CFAA	
COc1ccccc1S(=O)(=O)Cc1cnoc1C1CC1	170604854	NQLDHOZIHXEWIR-UHFFFAOYSA-N	293.344	2.535	0	50	CFAA	
C[C@](O)(CNc1nc2ccccc2[nH]1)c1cccs1	301881146	LYCZNWFGYUKSOO-AWEZNQCLSA-N	273.361	2.944	0	50	CFAA	
CC(=O)[C@H](C)SC/C=C/CS[C@@H](C)C(C)=O	170652024	HAWMKPUKWGXQJD-WTIVYXKASA-N	260.424	2.964	0	50	CFAA	
Cc1nccn1C[C@@H]1CCCN1c1noc(C(C)(C)C)n1	170615807	UYIZRQHZASFRNQ-LBPRGKRZSA-N	289.383	2.541	0	50	CFAA	
C[C@H]1CCNC[C@@H]1NC(=O)c1cc2cc(F)ccc2s1	186690927	VUFOGACDOZQUEG-CABZTGNLSA-N	292.379	2.768	0	50	CFAA	
O=C(C[C@@H]1C=CCCC1)N1CCCC[C@H]1c1ncon1	188160497	AZGMHSNYNVTWET-OLZOCXBDSA-N	275.352	2.870	0	50	CFAA	
FC1(F)CCC(Cn2cc([C@@H]3CCCNC3)nn2)CC1	641138151	GIYADZSTMKDUDU-GFCCVEGCSA-N	284.354	2.571	0	50	CFAA	
OC1(Cc2cn(C[C@@H]3CCc4ccccc4C3)nn2)CCC1	641130261	VDPGRKVSUBHLKO-CQSZACIVSA-N	297.402	2.541	0	50	CFAA	
CCCNc1nnc(SCc2cccc(N)n2)s1	191553365	UWIRWYDTEOECRM-UHFFFAOYSA-N	281.410	2.630	0	50	CFAA	
CO[C@@](C)(CNC(=O)c1ccnc(C2CC2)c1)C1CC1	576561103	UTLISRDZHQZOQM-INIZCTEOSA-N	274.364	2.504	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)CCCn2cncn2)c2ccccc21	585079531	CIPBZMCGSXJFDQ-OAHLLOKOSA-N	298.390	2.845	0	50	CFAA	
Cc1cccc([C@@H]2CC(=O)N(CN3C4CCC3CC4)C2)c1	783976654	UMIWQPIVKQTIOL-KLAILNCOSA-N	284.403	2.895	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]2C1	1775977640	IOFLQNHSEUALLQ-DDFAGTSDSA-N	269.747	2.682	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccncc1Cl	227218754	PRHRHWBVTOLORV-BPNCWPANSA-N	294.782	2.953	0	50	CFAA	
CC(=O)c1cnc(NCCN(C(C)C)C(C)C)nc1C	1704336316	LMVGTAGZNHDOPW-UHFFFAOYSA-N	278.400	2.518	0	50	CFAA	
CC1CCN(C(=S)NC(=O)C2CCCCC2)CC1	458640	NKTDKJLLLKKRMI-UHFFFAOYSA-N	268.426	2.700	0	50	CFAA	
C/C=C/C=C/C(=O)Nc1ccc(C(=O)OCC)cc1	2165437	BDHXPVPIOFICCV-TWTPFVCWSA-N	259.305	2.934	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@H](CCc2cccc(F)c2)C1	11952526	MWKVUADZSVNWHI-CQSZACIVSA-N	299.411	2.820	0	50	CFAA	
C[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	13672642	DVHADXGKEICQTF-LLVKDONJSA-N	287.812	2.902	0	50	CFAA	
CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(C)c1	15822268	ZYPONGJGZXGEKW-UHFFFAOYSA-N	294.310	2.754	0	50	CFAA	
CNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12	16527176	ICTKVRICNGWEGB-UHFFFAOYSA-N	278.311	2.535	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1	18241718	IXGLUVLVMVYHSM-GLQYFDAESA-N	285.343	2.787	0	50	CFAA	
Oc1ccccc1C1(O)CCN(Cc2ccccc2)CC1	165857916	YYEPYDZORNOKCQ-UHFFFAOYSA-N	283.371	2.876	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/NCCc1ccccc1	3877145	YUIBEWRQJYJCMH-QINSGFPZSA-N	264.328	2.812	0	50	CFAA	
O=C1C[C@@H](c2ccco2)Cc2nc(NC3CC3)ncc21	2487447	AOOPVOYIXSKZDX-VIFPVBQESA-N	269.304	2.557	0	50	CFAA	
Cc1cccc(CC(=O)NCc2ccc(F)cc2)c1	6726099	STEBWAMTNIRQCV-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
C[C@H](NC(=O)Cn1cnc2ccccc21)c1ccccc1	4414381	JVOVIPGGDJQWOR-ZDUSSCGKSA-N	279.343	2.914	0	50	CFAA	
CCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1	2575916	HVHVSJPSNQIPEM-UHFFFAOYSA-N	260.211	2.841	0	50	CFAA	in-vitro
COc1cccc(NC(=O)NC(=O)c2ccccc2)c1	4856581	PJXBGKGCEYNHHC-UHFFFAOYSA-N	270.288	2.657	0	50	CFAA	
CO[C@@H](C(=O)Nc1cccc2c1OCCO2)c1ccccc1	125844777	MMEFRTMCRABZFU-OAHLLOKOSA-N	299.326	2.784	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@@H]1CCC[C@@H](N)C1	237097731	NAOMCFQAPYTBED-ZWNOBZJWSA-N	298.789	2.955	0	50	CFAA	
CSCC(C)(C)C(=O)N1CCC[C@H](c2nccn2C)C1	240555789	GXGKBFPIDUCTKY-LBPRGKRZSA-N	295.452	2.515	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC[C@](C)(c2ccccc2)C1	248816188	CYUWUPHNRVVTHL-HOCLYGCPSA-N	261.365	2.903	0	50	CFAA	
CCOc1ccc(CN2CCC[C@H]2c2nncn2C)cc1	157142204	HUCOQIQVGGKBCP-HNNXBMFYSA-N	286.379	2.551	0	50	CFAA	
CCC[C@H](C)NC(=O)[C@@H]1CCCN(Cc2ccns2)C1	585141173	QQGOSDIVRMIIEX-QWHCGFSZSA-N	295.452	2.660	0	50	CFAA	
O=C(Nc1nc(O)c2c(n1)CCCC2)c1ccc(Cl)o1	585125237	LBZLOKITTMVSFA-UHFFFAOYSA-N	293.710	2.560	0	50	CFAA	
CON(C(=O)c1cc(C)cc(C(=O)O)c1)C1CCCC1	911802192	FUIHZDXGGUWQOO-UHFFFAOYSA-N	277.320	2.639	0	50	CFAA	
Cc1nnccc1NC(=O)N(Cc1ccoc1)C1CC1	930816257	HZCRRHQRIYIIDF-UHFFFAOYSA-N	272.308	2.575	0	50	CFAA	
Fc1ccc(F)c(CCN[C@@H]2CCCc3c[nH]nc32)c1	857857052	QOULJVBVKGSDMZ-CQSZACIVSA-N	277.318	2.898	0	50	CFAA	
Cc1ccc2c(c1)N(Cc1nc(CO)cs1)CCC2	952994988	ZGXNQFWUCZRUEV-UHFFFAOYSA-N	274.389	2.897	0	50	CFAA	
C[C@H]1c2ccccc2CN1C(=O)[C@]12CCC[C@H]1NCC2	876670106	GLRMTTGKBJSUOX-MJEQTWJJSA-N	270.376	2.622	0	50	CFAA	
CC(C)c1ccc([C@@H](CO)N[C@H]2CCn3ccnc32)cc1	1875288339	XLCDPCBGFYZREN-JKSUJKDBSA-N	285.391	2.775	0	50	CFAA	
CC(C)(O)c1ccc(OC[C@H]2C[N@]2C2CCC2)cc1	1875380325	LUXBHVBMZJSONL-RHSMWYFYSA-N	261.365	2.530	0	50	CFAA	
CC1=CC[C@H](N2CC(OCc3nc(C4CC4)no3)C2)CC1	888078329	JXSWTJFYOKVRAX-ZDUSSCGKSA-N	289.379	2.647	0	50	CFAA	
Cc1cncc(CN2CCC[C@H](c3nnc(C)o3)[C@@H]2C)c1	1775959783	XNYBJSDUNUTCBV-WFASDCNBSA-N	286.379	2.850	0	50	CFAA	
O=C(O)c1ccc(CN2CCO[C@H](c3ccsc3)C2)o1	563281374	CWUNXKCECBTADH-ZDUSSCGKSA-N	293.344	2.613	0	50	CFAA	
OC[C@H](C[C@@H]1CCCO1)N[C@@H]1CCCc2sccc21	886666660	XLNCOLOQBWUVMM-SGMGOOAPSA-N	281.421	2.645	0	50	CFAA	
Cc1cc(CN)cc(NC(=O)C[C@H]2CSCCS2)c1	837306362	GBXATMPOWILQHD-ZDUSSCGKSA-N	296.461	2.631	0	50	CFAA	
FC1(F)CCCC[C@H]1CN1CCO[C@@H](c2cc[nH]n2)C1	2325771925	CBFRMIUITVPZBV-WCQYABFASA-N	285.338	2.609	0	50	CFAA	
FC(F)c1cc(CSc2ncnc3[nH]cnc23)no1	2325853249	JODIURUSZJSRRV-UHFFFAOYSA-N	283.263	2.571	0	50	CFAA	
Cc1cc(C)n(C(=O)CNc2ccccc2Cl)n1	87021	WUKYUWPYLSXVEL-UHFFFAOYSA-N	263.728	2.906	0	50	CFAA	
CCCc1cc(=O)n(CC)c(NC2CCCCC2)n1	145799	PYQKEMKLOMEXHV-UHFFFAOYSA-N	263.385	2.960	0	50	CFAA	
COCC(=O)Nc1nc(-c2ccc(C)cc2)cs1	148274	UQXHTMKGJLHZAV-UHFFFAOYSA-N	262.334	2.703	0	50	CFAA	
CCOC(=O)N1CCC(N2C[C@@H](C)C[C@H](C)C2)CC1	279791	RIOABTFIOCQRDS-STQMWFEESA-N	268.401	2.585	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1C	286770	DTALSVTYPBXLQL-UHFFFAOYSA-N	276.361	2.686	0	50	CFAA	
Cc1cc(C)n(C(=O)c2ccccc2Br)n1	293928	FTHOKVZPEWDPOW-UHFFFAOYSA-N	279.137	2.951	0	50	CFAA	
COc1ccc(NC(=S)NC(=O)CC(C)C)cc1	342036	YTSYTAFHAXRVGT-UHFFFAOYSA-N	266.366	2.554	0	50	CFAA	
O=Cc1cc(Br)c(Br)o1	802085	CRHHCCZDQZBLPL-UHFFFAOYSA-N	253.877	2.617	0	50	CFAA	
CCCCNS(=O)(=O)c1c(C)cc(C)cc1C	3366186	VSYSVGCWBRSSPS-UHFFFAOYSA-N	255.383	2.690	0	50	CFAA	
O=C(O)/C=C(\Oc1ccccc1)C1(O)CCCCC1	4807469	NAYGFWOVURVDOD-QBFSEMIESA-N	262.305	2.729	0	50	CFAA	
C[C@H](NC(=O)CCCC(=O)O)C12CC3CC(CC(C3)C1)C2	4894197	ARMYZRCRUKUOQM-GVMDUPDNSA-N	293.407	2.962	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(C)cs2)C1	6698492	RILOIBWITMBKQV-WDEREUQCSA-N	294.376	2.837	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)c1cc(F)cc(F)c1	7608326	IRTKKTLSLZOQSE-UHFFFAOYSA-N	291.253	2.624	0	50	CFAA	
O=C(c1ccc2c(c1)OCCO2)N1CCC[C@@H]2CCC[C@H]21	225417056	FEMKTNCVFFLENR-GXTWGEPZSA-N	287.359	2.863	0	50	CFAA	
COCCCNC(=O)c1ccccc1SC(C)C	8499163	XATDGZOSEWQUGI-UHFFFAOYSA-N	267.394	2.953	0	50	CFAA	
CN1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1	55072068	KFPSCCUWMBGAJS-AATRIKPKSA-N	299.201	2.781	0	50	CFAA	
COc1cccc2c1OC[C@@H](NCc1ccccc1)C2	20998479	RADPZLVPRYSAOO-HNNXBMFYSA-N	269.344	2.789	0	50	CFAA	
Cn1ncc(Cl)c1-c1cc(C(=O)O)oc1Cl	116445999	ZVSLWXNHNAAQKC-UHFFFAOYSA-N	261.064	2.685	0	50	CFAA	
COc1ccc(CN(C)c2nc(C)cc(C)n2)cc1	65380325	FKIATAPIMFZEEO-UHFFFAOYSA-N	257.337	2.738	0	50	CFAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CC[C@@H](N)C1	67982366	PBSOCRBFIANLBY-CYBMUJFWSA-N	291.782	2.836	0	50	CFAA	
COc1c(C)cc(S(=O)(=O)NC2CCCC2)c(C)c1C	31903791	HTZANSWZCNHSSF-UHFFFAOYSA-N	297.420	2.841	0	50	CFAA	
Cc1cccc2nc(-c3nc(CC(C)C)n[nH]3)cn12	65381632	VHXDFJCEILEFGN-UHFFFAOYSA-N	255.325	2.626	0	50	CFAA	
NC[C@@H]1Cc2cccc(-c3ncccc3Cl)c2O1	67688477	PXDQAIUVXXXFPY-JTQLQIEISA-N	260.724	2.664	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2)C[C@H]1NCC(C)(C)CCO	252513072	XDMCTKREUFRIEM-NVXWUHKLSA-N	290.451	2.505	0	50	CFAA	
O=C(CCSCc1ccccc1)Nc1ncccn1	253421508	WTSUSKPMZWYAOP-UHFFFAOYSA-N	273.361	2.739	0	50	CFAA	
COc1cc(NC(=O)C(F)(F)F)c2ncccc2c1	34594861	MYZQMJFTKRDUSY-UHFFFAOYSA-N	270.210	2.744	0	50	CFAA	
CCNC(=O)c1c[nH]c2cccc(Br)c12	154041799	XGZDBGLWCDYUEI-UHFFFAOYSA-N	267.126	2.680	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@H]1C[C@@H]1c1cccc(F)c1	155171554	FHEASHYEUFSHNB-CVEARBPZSA-N	290.382	2.578	0	50	CFAA	
Cc1n[nH]c(=N[C@H]2CC(C)(C)Oc3cc(F)ccc32)o1	376398137	UMWXZKVPXHEIND-NSHDSACASA-N	277.299	2.653	0	50	CFAA	
Cc1nc([C@H]2CCCN2Cc2ccc(Cl)o2)n[nH]1	216535055	JDIVJFAHXUTIPL-SNVBAGLBSA-N	266.732	2.697	0	50	CFAA	
CN(C(=O)[C@@H]1C[C@H]1c1ccccc1Cl)C1CCNCC1	237088965	RQAQOUVFHVZMPG-UONOGXRCSA-N	292.810	2.654	0	50	CFAA	
Cc1cn(C2CCCCC2)[nH]c1=NC(=O)c1ccsn1	333642496	CIOSYQVXCPDYTG-UHFFFAOYSA-N	290.392	2.827	0	50	CFAA	
Cc1ccc(N2CCC(c3ccncc3)CC2)nn1	72369104	HSOXBRVFGROGKI-UHFFFAOYSA-N	254.337	2.564	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@@H]1c1ncc[nH]1)c1ccccc1	334829207	BMRJROFNVBVNKK-GXTWGEPZSA-N	269.348	2.877	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)c1ccnc(N2CC[C@@H](C)C2)c1	340604553	PUJIPOLLPIGAOH-SNVBAGLBSA-N	299.378	2.520	0	50	CFAA	
O=C(O)c1ccc(I)c(Cl)c1	40571399	UTKNSLUWERDCPS-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	
O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1ccc(C(F)(F)F)cc1	222939266	JVIFEZPPTZHEHD-WOPDTQHZSA-N	285.265	2.613	0	50	CFAA	
Cc1noc(-c2ccnc(-c3ccc4c(c3)OCCO4)c2)n1	426428191	BDJSWCUJRWNIJQ-UHFFFAOYSA-N	295.298	2.878	0	50	CFAA	
CCCCC[C@@H]1[C@H](CC(=O)OC)CC[C@H]1NCCN(C)C	239433111	XFNDXCULCBDGRM-ARFHVFGLSA-N	298.471	2.676	0	50	CFAA	
CCCn1ncc(C(=O)NCCc2cccs2)c1C	91468959	XWEOGHFNWQRGJX-UHFFFAOYSA-N	277.393	2.636	0	50	CFAA	
CC[C@H](C)n1nc(C)cc1NC(=O)NCc1cc(C)on1	96165448	YCEXJDNLOYOAML-JTQLQIEISA-N	291.355	2.781	0	50	CFAA	
CS[C@@H]1CCC[C@@H](NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C1	245304950	HGWKBHLGOIPBSG-QNSTZXKLSA-N	265.422	2.989	0	50	CFAA	
Clc1ccccc1N1CCCN(Cc2ccn[nH]2)CC1	296092060	WPCBJSZFNNDYDQ-UHFFFAOYSA-N	290.798	2.775	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)Cn1ccnc1C)C(C)(C)C2	296955238	ASYSNAVHJTYNRJ-UHFFFAOYSA-N	297.402	2.863	0	50	CFAA	
CCc1ccc(/C=C/c2nc([C@H]3CCOC3)no2)o1	299749568	KUMIFFXBFKQMFK-PORFMDCZSA-N	260.293	2.899	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C32CC2)c1	259591436	YOMKQGJRHFMRFI-TUVASFSCSA-N	297.354	2.847	0	50	CFAA	
CCc1nc(C)sc1C(=O)N[C@H](CC)c1nc(C)no1	299780586	SRUPDZURXZPRBR-SNVBAGLBSA-N	294.380	2.586	0	50	CFAA	
CC(C)(CN1CCCC1)CN1CCC[C@@H](CCCO)C1	828748556	KBXDVRGXCBFXJN-INIZCTEOSA-N	282.472	2.593	0	50	CFAA	
CC(C)n1cnnc1CCN[C@H]1CCc2ccccc2C1	584889232	MHRIQQTXDGNARB-INIZCTEOSA-N	284.407	2.549	0	50	CFAA	
c1cn2cnnc2c(NC(C2CCC2)C2CCC2)n1	242324417	ZBCOMZVCGPOEAL-UHFFFAOYSA-N	257.341	2.505	0	50	CFAA	
O=C(O)CCN1CCCCC[C@@H]1C[C@H](O)c1cccs1	267484502	KRRMMABFGFDTEH-OLZOCXBDSA-N	297.420	2.891	0	50	CFAA	
C[C@@H]1C[C@@H](CNC(=O)NCc2cccc(Cl)c2)CCO1	271507425	OUVHUHRVARDCLQ-YPMHNXCESA-N	296.798	2.954	0	50	CFAA	
CCc1ncc(C(=O)Nc2ccc(OC(C)C)nn2)s1	191308993	XUPAVTOTRRVFHF-UHFFFAOYSA-N	292.364	2.535	0	50	CFAA	
COc1cccc(Cn2cnc(C)c(C)c2=O)c1Cl	657258491	WJFWXGUDZCCQJJ-UHFFFAOYSA-N	278.739	2.570	0	50	CFAA	
C[C@@H]1CCC(C)(C)N1C(=O)CCc1cscn1	662027357	KOUZPHGQILYFNV-SNVBAGLBSA-N	252.383	2.865	0	50	CFAA	
Cc1cnc(CNC(=O)[C@H]2CCc3ccccc3C2)s1	581492659	NEWSCBLJKTXNKD-AWEZNQCLSA-N	286.400	2.873	0	50	CFAA	
C[C@H]1[C@H](C)CN1C[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2	585116725	GXNVFGXMJMOZLS-IATRGZMQSA-N	280.412	2.584	0	50	CFAA	
O=C(NCCOCC1CC1)c1ccnc(Cl)c1Cl	585134238	JHJFXXSRXCGOJP-UHFFFAOYSA-N	289.162	2.545	0	50	CFAA	
Cc1[nH]nc(CN[C@H]2CCCc3ncccc32)c1C	1875270509	WBDNOETUEWGXEM-AWEZNQCLSA-N	256.353	2.589	0	50	CFAA	
COc1cc(F)c(C(=O)N[C@@H](C)Cc2ccco2)c(F)c1	1615612241	BADOARXKXCEZKE-VIFPVBQESA-N	295.285	2.927	0	50	CFAA	
CNc1cc(CNC(=O)N2CCC[C@H]2C2CCC2)ccn1	1649312708	QJRIRPHMZNNFGX-AWEZNQCLSA-N	288.395	2.597	0	50	CFAA	
c1cc(C2CCN(Cc3cscn3)CC2)ccn1	216500862	QCZQPZLPQBZUDL-UHFFFAOYSA-N	259.378	2.918	0	50	CFAA	
CCN(C)C1(CNc2nccc(NC)n2)CCCCC1	1506430402	ZDKYGNCSKCLTEF-UHFFFAOYSA-N	277.416	2.585	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(Cc1ccc(C(=O)O)o1)C2	1704328702	NJCFHMPFTHLXNO-GDBMZVCRSA-N	293.363	2.759	0	50	CFAA	
Cc1nc(F)ccc1CNc1nc(C(F)(F)F)c[nH]1	239352483	ACIXYVXVFCQEKA-UHFFFAOYSA-N	274.221	2.883	0	50	CFAA	
Cc1nc(COc2cccc(Cl)c2)n([C@H]2CCOC2)n1	1772815485	MIXBHTPMFKCFRP-LBPRGKRZSA-N	293.754	2.780	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Cn1cncn1	12420423	ZXEHEPFVOSVJBL-JTQLQIEISA-N	278.743	2.515	0	50	CFAA	
CCCCNC(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1	12443556	GETYAESCLBKKLO-OAHLLOKOSA-N	294.439	2.722	0	50	CFAA	
CSCCC(=O)N1CCC[C@H](Nc2ccccc2)C1	12448815	NVKUFCPUDBXHPI-AWEZNQCLSA-N	278.421	2.843	0	50	CFAA	
OCCC[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCC[C@H]12	201857632	CHIXKFISMKLHHP-SCDSUCTJSA-N	267.756	2.984	0	50	CFAA	
COc1cnc(C)cc1C(=O)N[C@H](C)Cc1ccsc1	1857683232	YPPDQUBETXWNOA-LLVKDONJSA-N	290.388	2.821	0	50	CFAA	
Cc1nc(N2CC(Oc3ccccc3F)C2)c2[nH]ccc2n1	1857696291	VBALZUJFEVQRNH-UHFFFAOYSA-N	298.321	2.673	0	50	CFAA	
O=C(NCc1csc(N2CCCC2)n1)[C@H]1CC=CCC1	1857699061	GKPOLJQAZXQTGB-LBPRGKRZSA-N	291.420	2.716	0	50	CFAA	
O=C(CC1=CCCCC1)N[C@@H](C(=O)O)c1ccccc1F	678991164	XUSZJFSYWAXIPH-OAHLLOKOSA-N	291.322	2.958	0	50	CFAA	
Cc1nc2ncc(-c3cnc4cc(F)ccc4c3)cn2n1	1875244182	CGMXHFSEJVKSRK-UHFFFAOYSA-N	279.278	2.787	0	50	CFAA	
NC1(c2noc(-c3cc(O)ccc3C(F)(F)F)n2)CCC1	414629153	PVBNIQGSVGAOTK-UHFFFAOYSA-N	299.252	2.799	0	50	CFAA	
Cc1ccc2cc(C(=O)NC3(C(=O)O)CCC3)c(C)nc2c1	237889423	PDNDCUTYWHFVPU-UHFFFAOYSA-N	298.342	2.589	0	50	CFAA	
Cc1ccn(-c2ccc(C(=O)NC3CC(C)C3)cc2)n1	352273445	IMFCIQNALWJDMX-UHFFFAOYSA-N	269.348	2.709	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)C2(C(=O)O)CC2)C1	154911262	GTGIIBTWFZUUJF-CHWSQXEVSA-N	287.359	2.564	0	50	CFAA	
CC(C)(C)OC(=O)NCC1(C(=O)O)C[C@@H]2CCC[C@H]2C1	1857779722	CKCQCKYSHDFJMR-QWRGUYRKSA-N	283.368	2.792	0	50	CFAA	
C[C@@H](NC[C@H](CCO)c1ccccc1)C1(Cl)CC1	863984629	XHQFIAHMTPVGGE-OCCSQVGLSA-N	267.800	2.902	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1ccccc1F)[C@@H]1C[C@H]2CC[C@H]1C2	251601142	OXRFIRDDQPAWKP-VOAKCMCISA-N	297.395	2.929	0	50	CFAA	
C[C@H](CCNC(=O)CCc1cn[nH]c1)c1ccccc1	629955050	PFPDEAAPGRFLOA-CYBMUJFWSA-N	271.364	2.652	0	50	CFAA	
CN(C[C@H]1CC=CCC1)C(=O)c1cc2c(ccn2C)[nH]1	2325773532	RAGARQYBTRISKQ-LBPRGKRZSA-N	271.364	2.935	0	50	CFAA	
Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl	154508	MQECGSWGDQIHHD-UHFFFAOYSA-N	275.691	2.851	0	50	CFAA	
O=C(Nc1ncccc1Cl)[C@H]1COc2ccccc2O1	375778	GKIDOQNVPKGBJM-GFCCVEGCSA-N	290.706	2.514	0	50	CFAA	
CCn1ccc(C(=O)Oc2ccc(Cl)cc2)n1	469284	UPIBOGLAOANHJP-UHFFFAOYSA-N	250.685	2.776	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CCOc1ccccc1F	527781	LTTSJTCXKJLQSU-UHFFFAOYSA-N	285.274	2.501	0	50	CFAA	
CC(C)CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	2494685	AUMLLMJSDSGASX-UHFFFAOYSA-N	289.162	2.704	0	50	CFAA	
CCCOC(=O)CSc1nnc(-c2ccccc2)o1	3012042	KTESEULYMJVLQY-UHFFFAOYSA-N	278.333	2.782	0	50	CFAA	
CCCC(=O)Nc1ccccc1C(=O)NC(C)(C)C	3156442	LHUBPYCQJAZEMS-UHFFFAOYSA-N	262.353	2.954	0	50	CFAA	
CCOc1c(Br)cc(C(=O)O)cc1OC	3308499	VDKJPBQKOGGPIJ-UHFFFAOYSA-N	275.098	2.555	0	50	CFAA	
O=C(NC1CC1)c1nc(-c2ccc(C(F)(F)F)cc2)no1	4726634	ACCYVOUZQDRZKQ-UHFFFAOYSA-N	297.236	2.648	0	50	CFAA	
Cc1ccc(OC[C@H](O)CNC2CCCCC2)cc1	7636284	HABVQMHKIRWYCN-OAHLLOKOSA-N	263.381	2.657	0	50	CFAA	
Cc1cc(N)n(-c2cc(N[C@@H](C)c3ccccc3)ncn2)n1	225458943	BTULLIRPTVPPAW-LBPRGKRZSA-N	294.362	2.726	0	50	CFAA	
COCn1ncc(C)c1CNCCc1c[nH]c2ccccc12	225836434	VMNHHLOAJKXORK-UHFFFAOYSA-N	298.390	2.609	0	50	CFAA	
O=C(c1ccccc1)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1	103970152	XMAVOYBAJUSPGX-XIRDDKMYSA-N	284.403	2.633	0	50	CFAA	
O=C(c1c[nH]nc1C1CCCCC1)N1CCSCC1	69385785	JNKUZWZKZZETIY-UHFFFAOYSA-N	279.409	2.646	0	50	CFAA	
O=C(C[C@@H]1CCOC1)N1CCC[C@H]1Cc1ccccc1	352168120	PJFAEQGEEXDICX-HOTGVXAUSA-N	273.376	2.647	0	50	CFAA	
CC(C)O[C@H](C)c1n[nH]c(=O)n1CC1CCCCC1	65370015	LIMYVLOKWHKANA-LLVKDONJSA-N	267.373	2.638	0	50	CFAA	
Cc1cc(C)c2c(c1)[C@H](NC(=O)[C@H]1C[C@H]1C)CCO2	230146506	BZTCQHDGLLGSQK-SCDSUCTJSA-N	259.349	2.899	0	50	CFAA	
O=C(OCc1cncs1)c1ccncc1Br	122254618	IXXXQWKJNNCABK-UHFFFAOYSA-N	299.149	2.658	0	50	CFAA	
Cc1cc(C)cc(N(C)C(=O)[C@@H]2CCn3ccnc3C2)c1	126222679	WBDCSGQHOTVDGX-CQSZACIVSA-N	283.375	2.725	0	50	CFAA	
C=CC(=O)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F	328600748	ZMGCCOJWYYXGQY-JOYOIKCWSA-N	285.265	2.526	0	50	CFAA	
C[C@@H](c1ccccn1)N(C)Cc1cccn1-c1ncccn1	65383451	NRILPAFILAYCHR-AWEZNQCLSA-N	293.374	2.855	0	50	CFAA	
Clc1cc(N2CCOCC2)nc(-c2ccccc2)n1	826980	BCZUTFTXOOUHBV-UHFFFAOYSA-N	275.739	2.634	0	50	CFAA	
Fc1ccccc1N1NC2(CCCCC2)NC1=S	1426986	HPNWJAUZEOIJJE-UHFFFAOYSA-N	265.357	2.685	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NC(=O)c1noc2c1CCCC2	2808557	AQEDLIVUSLYMNQ-ZYHUDNBSSA-N	262.353	2.862	0	50	CFAA	
CN(Cc1ccc2c(c1)CN(C)C2)Cc1cscn1	215885068	IIMXIMDPUVEPBO-UHFFFAOYSA-N	273.405	2.721	0	50	CFAA	
N[C@@H]1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1	72134427	GMAPUPSEIUKMQQ-SECBINFHSA-N	285.750	2.824	0	50	CFAA	
Cn1ccnc1-c1cccc(NC(=O)C2(C)CC2)c1	124451037	XWMLISIAKYITGF-UHFFFAOYSA-N	255.321	2.826	0	50	CFAA	
OCCOCCN(Cc1ccccc1)Cc1ccccc1	34759415	QLMUDNFDCHOWRU-UHFFFAOYSA-N	285.387	2.698	0	50	CFAA	
CCSCCNc1cc(C)nc2c(C)c(C)nn12	72411498	GGZXRRMQQRZKTG-UHFFFAOYSA-N	264.398	2.820	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1	156299935	PZWFYXOOAPAOAD-GHMZBOCLSA-N	295.452	2.640	0	50	CFAA	
COc1ccccc1Cc1cnc([C@H]2CCCNC2)o1	96032177	XWCXBBZZYZAGBY-ZDUSSCGKSA-N	272.348	2.741	0	50	CFAA	
O=C(NCCc1cccc2ccccc12)[C@H]1CCCCN1	237890739	VTXNNOSVBUKARN-QGZVFWFLSA-N	282.387	2.641	0	50	CFAA	
Fc1ccc([C@@H](CNc2ccncn2)N2CCCC2)cc1	91452191	JYOQDVNLHMRFIC-OAHLLOKOSA-N	286.354	2.865	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	239235408	VXANJAOEFBXQBZ-VMCMIOBHSA-N	291.391	2.594	0	50	CFAA	
CCNC(=O)c1ccnc(-c2cc(F)ccc2OC)c1	97681694	LGHYNZFSPSJABH-UHFFFAOYSA-N	274.295	2.646	0	50	CFAA	
CCc1ccccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	140048492	VNTFGTVXZYIUSF-NZBPQXDJSA-N	287.359	2.934	0	50	CFAA	
Cc1ccncc1C(=O)N1CCC([C@H]2CCCCO2)CC1	619168649	DNXNXIKBFCFYJV-MRXNPFEDSA-N	288.391	2.811	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@](O)(c2ccccc2)C1	91353164	OAQOKUKHQIGNCJ-MRXNPFEDSA-N	277.364	2.905	0	50	CFAA	
CC(C)Nc1ncc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)cn1	97681860	MWRPGUREUZNEAO-LSDHHAIUSA-N	296.374	2.583	0	50	CFAA	
COC(=O)Cc1cc2cc(OC)c(OC)cc2nc1Cl	245197912	NDLIDZMHEXGVBJ-UHFFFAOYSA-N	295.722	2.621	0	50	CFAA	
CN(CCC[C@H]1CCCO1)CCn1cnc2ccccc21	244633553	GEVQCIQMHJEYBP-HNNXBMFYSA-N	287.407	2.927	0	50	CFAA	
CN(CCc1ccccc1)Cc1nccn1C1CC1	244700878	JVPWMTJRWCPUMP-UHFFFAOYSA-N	255.365	2.893	0	50	CFAA	
CN1CCCC[C@@H]1CC(=O)NCCCOC1CCCCC1	534648495	OIKSYDBZVWECRF-OAHLLOKOSA-N	296.455	2.716	0	50	CFAA	
COCC(C)(C)CN[C@@H]1CCN(c2ccccc2)C1	491457130	IBXBFWAZMHHYTN-CQSZACIVSA-N	262.397	2.528	0	50	CFAA	
CC(C)OC1CN(c2ccc(C(F)(F)F)cn2)C1	585136442	GMPLKHIIBNFVNA-UHFFFAOYSA-N	260.259	2.714	0	50	CFAA	
OCc1cc(Br)ccc1OC(F)(F)F	44198475	PMJMORZJWISOPJ-UHFFFAOYSA-N	271.032	2.840	0	50	CFAA	in-vitro
Cc1n[nH]c(C)c1CCCN(C)C(=O)C[C@H]1C=CCC1	584899706	BVYCPTGPCZSFHO-AWEZNQCLSA-N	275.396	2.774	0	50	CFAA	
O=C1CCCN1C[C@@H]1CCCN(CC2=CCCCC2)C1	670443125	IJIKFRVAZURHBE-MRXNPFEDSA-N	276.424	2.821	0	50	CFAA	
C[C@H](C(=O)NCCCCN1CCCCCC1)n1cccc1	670437100	GKXIVDBYIHCEQT-MRXNPFEDSA-N	291.439	2.822	0	50	CFAA	
CC(C)[C@H]1CN(c2cnc3ccccc3n2)C[C@@H]1N(C)C	1565508110	XPFWEORAQKGDLI-CJNGLKHVSA-N	284.407	2.652	0	50	CFAA	
CCCOc1cccc(NC(=O)NC[C@@H]2CC[C@H](O)C2)c1	170608474	CPOAQUWSFQGIFP-OCCSQVGLSA-N	292.379	2.758	0	50	CFAA	
CC(C)Cc1ccc(CC(=O)N2CC[C@H](N)C[C@@H]2C)cc1	408519131	AUEVANPMWBAIHY-YOEHRIQHSA-N	288.435	2.766	0	50	CFAA	
CC(C)(C)c1csc(CNC(=O)C2CCC(O)CC2)n1	194266667	WJZSMUUBLHTXBU-UHFFFAOYSA-N	296.436	2.608	0	50	CFAA	
CC(C)N1CCN(C(=O)Nc2ccc3cc[nH]c3c2)CC1	194230104	OVWJGNVKAPWEMC-UHFFFAOYSA-N	286.379	2.726	0	50	CFAA	
Cc1noc(C)c1CCC(=O)Nc1cc([C@@H]2C[C@H]2C)n[nH]1	194565321	TVJGCUZAQGOMLQ-PRHODGIISA-N	288.351	2.709	0	50	CFAA	
OCC1(Cc2ccccc2C(F)(F)F)CCNCC1	71760303	CKQCZUCYLFZOAW-UHFFFAOYSA-N	273.298	2.610	0	50	CFAA	
Cc1cc(O)nc(N[C@H]2C[C@]2(C)c2ccccc2)n1	1615057104	PLUWQWRJRJIXQA-SWLSCSKDSA-N	255.321	2.633	0	50	CFAA	
Cc1ncsc1CNC(=O)c1ccc2c(c1)[C@H](C)CO2	1615599523	LQXODBKXCMZGRK-SECBINFHSA-N	288.372	2.877	0	50	CFAA	
CC1(C)COc2c(CN3C[C@H](O)[C@@H](F)C3)cc(Cl)cc21	1615738359	XLRPXUQRFBEPTO-STQMWFEESA-N	299.773	2.525	0	50	CFAA	
CCc1cnc(CNC(=O)[C@H]2C[C@H]2C2CCCCC2)[nH]1	1775984936	YCCCFPPCKGJYJL-KBPBESRZSA-N	275.396	2.805	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1	236583	JVHDHWVQQPWGLP-LBPRGKRZSA-N	283.318	2.740	0	50	CFAA	
CCSc1ncc(CN2CCC[C@H](C(=O)CC)C2)cn1	1506397823	IMOHCCYJJGQUKI-ZDUSSCGKSA-N	293.436	2.780	0	50	CFAA	
Cc1cc(OC[C@H](O)CNC2CCCC2)ccc1Cl	5068226	BXKRGPDLUHCJMW-CYBMUJFWSA-N	283.799	2.920	0	50	CFAA	
CCc1ccc(CN2C[C@H]3CCCN3C(=O)[C@H]2C)s1	1772811138	SMLLRDGIPSDOKP-VXGBXAGGSA-N	278.421	2.506	0	50	CFAA	
Cc1cc(O)c(Cl)cc1-c1ncccc1S(C)(=O)=O	1772807763	ACUHEQMPSXEIJF-UHFFFAOYSA-N	297.763	2.820	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2ncsc2Cl)cc1	5043374	HPRPKIPWXITHEL-UHFFFAOYSA-N	273.766	2.938	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1	5545611	RSOBOCRPJUBRJQ-UHFFFAOYSA-N	267.394	2.852	0	50	CFAA	
CCN(Cc1nc(-c2ccccc2)no1)C(=O)C(C)C	13957907	XJATVVQKMRTVGD-UHFFFAOYSA-N	273.336	2.741	0	50	CFAA	
Cc1nc(-c2ccc([C@H]3CNC(=O)C3)cc2)c2[nH]ccc2n1	1875246750	MDOTWDCETJGHNB-CYBMUJFWSA-N	292.342	2.537	0	50	CFAA	
Cc1ccc(C2=NNC(=O)[C@H]3CCCC[C@H]23)cc1C	20095303	PAHXNKGPLBSNRC-KBPBESRZSA-N	256.349	2.944	0	50	CFAA	
CCc1nnc(C(=O)N[C@@H](CC(F)(F)F)C(C)C)s1	907615605	SVSPQOGYYODIBU-ZETCQYMHSA-N	295.330	2.807	0	50	CFAA	
C[C@H](C(=O)N1OC2CCC1CC2)c1cccc(O)c1	828734087	XPXNWAJVHNIZAQ-JKDOVBDQSA-N	261.321	2.581	0	50	CFAA	
Cc1nc(CN2CCC[C@@]3(C=Cc4ccccc4O3)C2)no1	933660814	WDTCJLVTSCJMFJ-QGZVFWFLSA-N	297.358	2.818	0	50	CFAA	
Fc1cnc(NC[C@@H]2CCCC[C@H]2N2CCCC2)cn1	952992502	GONSAQASKONWAB-QWHCGFSZSA-N	278.375	2.682	0	50	CFAA	
C[C@@H](N)[C@H]1CCCN(c2nccnc2-c2ccccc2)C1	1875307797	KUFVCEBBGOQZMS-HIFRSBDPSA-N	282.391	2.707	0	50	CFAA	
CCC(CC)CN(CC)C(=O)c1ccc2ncn(C)c2n1	888093147	GGJZGYBAMLYWRL-UHFFFAOYSA-N	288.395	2.867	0	50	CFAA	
Cc1n[nH]c(C)c1CN1CCC[C@@H](C(F)(F)F)C1	271031316	HVVUNUMAPDDMML-SNVBAGLBSA-N	261.291	2.801	0	50	CFAA	
CNc1nc(NCc2ccccn2)nc2ccccc12	41146826	BHGVHBFYTACMQA-UHFFFAOYSA-N	265.320	2.679	0	50	CFAA	
CN(C)[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1	357780042	OEJQTBMQUNJAOO-QWRGUYRKSA-N	273.302	2.995	0	50	CFAA	
Cc1ccc2[nH]nc(C(=O)Nc3cnc(C)s3)c2c1	2325700247	BVNLSJPHEWEOEO-UHFFFAOYSA-N	272.333	2.889	0	50	CFAA	
O=C(OCCSc1ccccn1)[C@H]1CC2CC1C2	2325807239	KJSJQUDFWSWIPO-MCIGGMRASA-N	263.362	2.763	0	50	CFAA	
Cc1ccc2c(c1)[C@](O)(CC(=O)c1ccc(F)cc1)C(=O)N2	47954	BBRDCEAERQXATM-QGZVFWFLSA-N	299.301	2.547	0	50	CFAA	
CCN(CC)C(=O)CSc1nnc(-c2ccccc2)o1	115467	SFYVIILGCAOWOD-UHFFFAOYSA-N	291.376	2.697	0	50	CFAA	
CC(=O)Nc1ccc(Oc2nc(C)cc(C)n2)cc1	150144	PHWPOEISPCGTJW-UHFFFAOYSA-N	257.293	2.844	0	50	CFAA	
O[C@H](COC[C@H]1CC=CCC1)Cn1cnc2ccccc21	180989	UEBKCGDQDVQRRE-GJZGRUSLSA-N	286.375	2.770	0	50	CFAA	
COc1ccc(-c2cc(C(F)(F)F)n3ncnc3n2)cc1	204302	VLAQQXHUBOANMW-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
CC(=O)N1CC[n+]2cc(-c3ccc(Cl)cc3)sc21	392218	SVELXSIWWFLDEC-UHFFFAOYSA-N	279.772	2.723	0	50	CFAA	
Cc1cc2ncn(CC(=O)NCc3ccco3)c2cc1C	420278	SHYXFXVXOKMKRH-UHFFFAOYSA-N	283.331	2.563	0	50	CFAA	
O[C@@]1(c2ccccc2)C[n+]2ccccc2N1c1ccccc1	1468246	ZOFDBHVBHFGUQF-LJQANCHMSA-N	289.358	2.971	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)c1cc(C)on1	3908623	SQYWDTBEXMDJCT-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2cccc(-c3cn[nH]c3)c2)CC1	2356163136	ZFANKABXIBYOIR-WKILWMFISA-N	299.374	2.764	0	50	CFAA	
CN(CCO)c1ccc(-c2ocnc2CC2CC2)cc1	2356169153	MVBHKWYEALDWNZ-UHFFFAOYSA-N	272.348	2.723	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccc(C)cc1	4977963	HOPDZGGGOSHAEP-OAHLLOKOSA-N	261.365	2.913	0	50	CFAA	
COc1ccc(OC(=O)c2ccccc2OC)cc1	6182015	PNFGKOBYWQFVKR-UHFFFAOYSA-N	258.273	2.923	0	50	CFAA	
Cc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)n1	6700057	DDZIXOYVCDSJBM-UHFFFAOYSA-N	271.276	2.763	0	50	CFAA	
CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1	6745414	PQUMEKWFLCWKLF-ZIAGYGMSSA-N	297.782	2.793	0	50	CFAA	
OC[C@@H]1CCCN([C@@H]2CCCc3ccc(F)cc32)C1	110692811	JMYJZCDPNOLWES-MLGOLLRUSA-N	263.356	2.907	0	50	CFAA	
COC(=O)NCCCCN[C@]1(C)[C@H]2CC[C@@H](C2)C1(C)C	104120965	WDQOCGHPRMIKBZ-HEHGZKQESA-N	282.428	2.927	0	50	CFAA	
CN1CCC(NCCc2ccc(Cl)cc2)CC1	20122537	XDYXGPAROFTBQT-UHFFFAOYSA-N	252.789	2.566	0	50	CFAA	
CCC1=NO[C@H](CNc2cc(C)nc(-c3cccnc3)n2)C1	65409814	SNPOOCHQXXMWJQ-AWEZNQCLSA-N	297.362	2.814	0	50	CFAA	
Cc1cccc(-n2c(=O)[nH]c3sc(C)c(C)c3c2=O)c1	67341842	CAYORWOQEXJAAN-UHFFFAOYSA-N	286.356	2.666	0	50	CFAA	
O=C(O)COc1ccc(C(F)(F)F)cc1Br	118036503	TZPQVLOQECAMIC-UHFFFAOYSA-N	299.042	2.931	0	50	CFAA	
O=C(O)c1ccc(CN2C(=O)CSc3ccccc32)o1	4993017	WVTLSSAIHKHPSP-UHFFFAOYSA-N	289.312	2.617	0	50	CFAA	
CN(CC1(O)CCCC1)C(=O)NC1CCCCCC1	119992021	YXOHHDCMKRCTHE-UHFFFAOYSA-N	268.401	2.656	0	50	CFAA	
CC(C)c1nsc(N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)n1	252477787	VNVJSKDVHXNSNB-IVZWLZJFSA-N	267.398	2.887	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1	66352256	OKRPFRUXMOYTDV-VIFPVBQESA-N	265.309	2.971	0	50	CFAA	
CCC1(CC)CN(C(=O)CCc2cncs2)C1	355843437	LEMDUJNSJIUEBT-UHFFFAOYSA-N	252.383	2.724	0	50	CFAA	
COC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1	4039200	JFGMWIFQCLGOCV-UHFFFAOYSA-N	279.299	2.721	0	50	CFAA	
COC[C@H](C)N1CCC(c2ccccc2C(=O)O)CC1	364842398	JGBDSOMTZJTNEZ-LBPRGKRZSA-N	277.364	2.599	0	50	CFAA	
COc1c(F)cc(CN2CCC[C@@H](N(C)C)CC2)cc1F	216145618	ZQYSSZHTGYUETI-CYBMUJFWSA-N	298.377	2.890	0	50	CFAA	
CC(C)[C@H]1N(C(=O)CCc2cnc[nH]2)CC12CCCC2	457151640	WGPPFGUZEZTBFN-OAHLLOKOSA-N	275.396	2.770	0	50	CFAA	
N[C@@H]1CCC[C@H]2CN(c3nc(C4CCCC4)ns3)C[C@H]12	333314681	SLMPYROMRQYGCV-RWMBFGLXSA-N	292.452	2.759	0	50	CFAA	
C[C@@]1(CN[C@@H]2CCCCC23CCCC3)CCC(=O)N1	335223355	YPDGTTDTZMXHOR-HIFRSBDPSA-N	264.413	2.748	0	50	CFAA	
COCc1cc(CN(C)Cc2cc(C)[nH]n2)ccc1OC	215588703	XLCQMSFUESNEBE-UHFFFAOYSA-N	289.379	2.505	0	50	CFAA	
COc1ccc(/C=C/CN(C)C[C@H]2CCCN2C)cc1	215069924	ICZQKKDLJMANNP-MQDFFIGUSA-N	274.408	2.734	0	50	CFAA	
c1ccc(-c2cc(NC[C@@H]3CCCN3)n3nccc3n2)cc1	72418688	RXDXCXJOCJSEMS-AWEZNQCLSA-N	293.374	2.560	0	50	CFAA	
C[C@]1(C(=O)Nc2cccnc2O)CCc2ccccc2C1	608121425	PILXOGIXPTZLBY-KRWDZBQOSA-N	282.343	2.921	0	50	CFAA	
O=C(N=c1cc[nH]cc1)N1CC[C@H]1c1cccc(F)c1	608489949	FMJXGYFZIXAOOM-AWEZNQCLSA-N	271.295	2.622	0	50	CFAA	
CCOC(=O)c1ccnc(Oc2cccc(C(=O)O)c2)c1	83251963	RQUNXFVBFNUBPG-UHFFFAOYSA-N	287.271	2.749	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@H](C)CCCC(C)(C)O)n(C)n1	82097872	PYQVWFIALCDUDS-GFCCVEGCSA-N	295.427	2.603	0	50	CFAA	
CCn1ccnc1[C@H]1CCCCN1Cc1n[nH]cc1C	291478138	FOSDJKXSVVGEPM-CQSZACIVSA-N	273.384	2.662	0	50	CFAA	
Cc1nc([C@H]2CCCN2C/C=C/c2ccccc2)n[nH]1	97346856	RBJLQYXGAQFWNW-FUVBFXSKSA-N	268.364	2.963	0	50	CFAA	
CCC[C@H]1CN(C(C)=O)C[C@@H]1NC(=O)C1CCCCCC1	92046241	DBXBSHVMUJHOHY-HOTGVXAUSA-N	294.439	2.720	0	50	CFAA	
Cn1ncc2c1CCC[C@H]2NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	339698009	OUMHOHUTXVZJSW-PWNZVWSESA-N	287.407	2.740	0	50	CFAA	
Cc1nn(CC(=O)N2CC[C@@H]2c2cccs2)c(C)c1C	97635096	VZWFLRLCQQBVCP-CYBMUJFWSA-N	289.404	2.843	0	50	CFAA	
Cc1ncc(C(=O)N(C)[C@H](C)c2cccs2)c(C)n1	179949960	JFFWLAFLECPTTI-SNVBAGLBSA-N	275.377	2.988	0	50	CFAA	
CC(=O)c1cnc(NCc2cc(C(C)(C)C)n[nH]2)nc1C	91724528	WGTUSRUXTTXHMS-UHFFFAOYSA-N	287.367	2.620	0	50	CFAA	
C[C@H](NC(=O)CN(C)Cc1ccncc1)C1=CCCCC1	244719024	LVKOLVDMAVRHLL-AWEZNQCLSA-N	287.407	2.519	0	50	CFAA	
CC(C)N1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1CC=CCC1)CC2	245450205	OJIZJPDURAELQJ-PMPSAXMXSA-N	276.424	2.816	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1C[C@@]2(O)C1=CC[C@H]2CCC[C@@H]12	257357541	OSSARTAKWHPEJQ-HDNYOTOHSA-N	276.376	2.659	0	50	CFAA	
Cc1cc(OCC(=O)O)c(C(C)C)cc1-c1cn[nH]c1	534633674	BNXUWWBZJHZRCK-UHFFFAOYSA-N	274.320	2.972	0	50	CFAA	
NCc1c(Br)cc(F)cc1Br	263624762	TZDSZVXAEUNSJV-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CC(C)OCC(=O)NCc1ccc2sccc2c1	291513486	UEPRAYRJWJTSPO-UHFFFAOYSA-N	263.362	2.943	0	50	CFAA	
CC[C@@H](C)C(=O)Nc1ccccc1C(=O)NCCSC	824902654	LCRJGJGRWLOLAQ-LLVKDONJSA-N	294.420	2.764	0	50	CFAA	
CC[C@H](C(=O)O)C(=O)N(CC)c1ccc2[nH]ccc2c1	585134302	MFQBNBJQWHYRDT-LBPRGKRZSA-N	274.320	2.632	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCO[C@H]2C2CC2)nc2ccccc12	1433554073	CXLQPOJBKHGOKR-WBVHZDCISA-N	296.370	2.841	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1	140033176	WNICCAJEALDAAW-CDGCEXEKSA-N	273.332	2.680	0	50	CFAA	
CC[C@H](C)Cc1nc(CNC2CC2)n(C(C)(C)C)n1	952861429	FQKQVCXDMKGSNO-NSHDSACASA-N	264.417	2.874	0	50	CFAA	
O=C(c1ccc(OC(F)F)cc1)N1CCCc2n[nH]cc21	280228092	XGVAZZVUJZMJDB-UHFFFAOYSA-N	293.273	2.604	0	50	CFAA	
Cc1noc([C@@H]2CCCN(c3ccnc(C(C)C)n3)C2)n1	301174189	FMRILOWUCVWDCX-GFCCVEGCSA-N	287.367	2.675	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1c1cccc(F)c1)c1cc(C2CC2)[nH]n1	170596084	BTEDLNVFVILHIR-TZMCWYRMSA-N	285.322	2.712	0	50	CFAA	
CCOC(=O)[C@@H](C)[C@H](C)NCCCOc1ccc(F)cc1	170595538	MUJXQGJJZWUKBN-STQMWFEESA-N	297.370	2.772	0	50	CFAA	
CC[C@H](COC)Nc1ncnc2sc(C(=O)O)c(C)c12	79768666	VGHDBMDUKTVCHZ-MRVPVSSYSA-N	295.364	2.535	0	50	CFAA	
Cc1cccc(OCCN2CCC[C@@H](c3ccn[nH]3)C2)c1	193997136	MOSCUTPKIPENCG-OAHLLOKOSA-N	285.391	2.977	0	50	CFAA	
Cc1nccc(N2CC[C@H](N(C)c3ccccc3)C2)n1	664542971	KWIXXMKKYOIMEA-HNNXBMFYSA-N	268.364	2.500	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccn(C)n2)c2ccccc2S1	584906660	ZCWZCOZFZGLNTE-LLVKDONJSA-N	287.388	2.951	0	50	CFAA	
CCc1ncnc(N2CC[C@@H](c3ccccn3)C2)c1F	798417217	UABUSNFWSCVKAH-LLVKDONJSA-N	272.327	2.567	0	50	CFAA	
C[C@H](NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)C(C)(C)O	1615055549	CKCSNLVBMWBWEN-RYUDHWBXSA-N	298.377	2.540	0	50	CFAA	
Cc1ccc2ncnc(N[C@H]3CCC[C@H]3C(=O)O)c2c1	1615207198	NHARZMVLYNWWMI-MFKMUULPSA-N	271.320	2.603	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)NCc2cnccn2)c(C)s1	1615616145	XEMJHQAAFZITST-JTQLQIEISA-N	290.392	2.715	0	50	CFAA	
C[C@@H]1C[C@H](c2nc([C@]3(C)CCCCO3)no2)CCO1	1616037298	IJTVJEYXCKFSGX-GYSYKLTISA-N	266.341	2.768	0	50	CFAA	
CCc1noc(NC(=O)c2ccccc2-c2nc[nH]n2)c1C	1506419311	AEKCRPQERRXZBM-UHFFFAOYSA-N	297.318	2.583	0	50	CFAA	
Oc1ccc(-c2nccn2Cc2ncccc2Cl)cn1	1875243828	ZFWXAYKFPWRNMN-UHFFFAOYSA-N	286.722	2.747	0	50	CFAA	
Fc1cccc(F)c1Cc1noc([C@H]2CCCO2)n1	336011028	XPDJHDFNGUMQGB-LLVKDONJSA-N	266.247	2.790	0	50	CFAA	
CN(C)CCc1ccc(-c2ccc(C(N)=O)s2)cc1	1875283172	IHUUSNCFQVMWGF-UHFFFAOYSA-N	274.389	2.618	0	50	CFAA	
CC(C)CCNc1nnc([C@H](N)c2ccccc2)o1	1772704002	OMBUAIUPPSXFKV-GFCCVEGCSA-N	260.341	2.576	0	50	CFAA	
c1ccc2c(c1)nnn2CCCCn1nnc2ccccc21	5520437	HMQWBWFCFMMOSC-UHFFFAOYSA-N	292.346	2.656	0	50	CFAA	
CCCCc1nc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)c(Cl)[nH]1	1857704114	DUSPCJBEQZFCIF-GDNZZTSVSA-N	297.830	2.608	0	50	CFAA	
Cc1ccccc1[C@@H](CC(=O)O)NC(=O)[C@@H]1[C@H]2CCC[C@H]21	241409027	NDYWIAAHGSVAJY-CTASWTNQSA-N	287.359	2.673	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CC([C@@H]4CCOC4)C3)ccc2n1	373427097	OXJDTZAUOTXRJY-OAHLLOKOSA-N	296.370	2.652	0	50	CFAA	
O=C(Nc1nccnc1C1CC1)c1ccn(C2CCCC2)n1	906417957	XPDOUYBHDWMBBS-UHFFFAOYSA-N	297.362	2.918	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1C[C@]2(C)C(=O)O	1857784151	GHUVUMLNLXGPBT-DDIVZENXSA-N	283.368	2.791	0	50	CFAA	
CCOC(=O)C[C@H]1C[C@H](N)C[C@@H](c2ccccc2)C1	1857795320	ZAOJOGSWMIBSMM-SNPRPXQTSA-N	261.365	2.851	0	50	CFAA	
CC(C)(C)N1CC[C@H]1c1nc(-c2ccncc2)no1	952883867	YMZIUVDWCMKGDU-NSHDSACASA-N	258.325	2.677	0	50	CFAA	
Cc1nc([C@@H](C)NC2CCC3(CC2)CC3(F)F)n[nH]1	952963022	BKIWKAQTIDQNGD-DUACVJHASA-N	270.327	2.732	0	50	CFAA	
CCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C1CC1	952993546	YWLPFMPPFKRGEM-QGZVFWFLSA-N	289.375	2.950	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@H]2c2ccccn2)on1	1875252395	JXUXUPCHJZXAFV-LBPRGKRZSA-N	272.308	2.747	0	50	CFAA	
CCc1n[nH]cc1NC(=O)Nc1nccc(C)c1C	1875380021	CFNXSJXQLDNRPM-UHFFFAOYSA-N	259.313	2.628	0	50	CFAA	
CCO[C@@H]1CCCN(c2cc(Cl)c3cnn(C)c3n2)C1	891997698	KKHWGNOOEHLFLY-SNVBAGLBSA-N	294.786	2.627	0	50	CFAA	
CN1CCOc2ccc(COc3ccccc3C(=O)O)cc21	1775988929	RIUINRYVGLKUQT-UHFFFAOYSA-N	299.326	2.792	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1F)[C@@H]1CCCC[C@@H]1O	72116037	XDLVXQDYWQLTNH-OLZOCXBDSA-N	285.746	2.855	0	50	CFAA	
O=C1CCCC(=O)N1Cc1cc(F)ccc1Cl	95507442	JMWJZINTIAIFMB-UHFFFAOYSA-N	255.676	2.518	0	50	CFAA	
COc1cccc(NC(=O)C[C@H]2COc3ccccc3O2)c1	376839	NDHXCMSHGOZCPF-AWEZNQCLSA-N	299.326	2.864	0	50	CFAA	
Cc1nc2nc(COc3ccccc3)nn2c(C)c1Cl	528530	VPKFJJXIQLLIRN-UHFFFAOYSA-N	288.738	2.974	0	50	CFAA	
c1ccc([C@@H]2CCc3nnc(-c4cnccn4)n3CC2)cc1	2100482885	FBYFDUGNTRHQAZ-CQSZACIVSA-N	291.358	2.855	0	50	CFAA	
Cc1nn(C)c2cc(NC3CC(c4ncc[nH]4)C3)ccc12	2325779700	YKCJTOJCWSUEHB-UHFFFAOYSA-N	281.363	2.963	0	50	CFAA	
O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O	5117508	QIJIOTTYIGBOQA-UHFFFAOYSA-N	253.257	2.606	0	50	CFAA	biogenic,in-vitro
CC(=O)Nc1ccc(C(=O)N(C)Cc2ccccc2)cc1	30075	RQGIKVGQWZAYNB-UHFFFAOYSA-N	282.343	2.917	0	50	CFAA	
O=S(=O)(c1ccccc1)N1CCCc2ccccc21	53905	GPSUPBMZQAGMSS-UHFFFAOYSA-N	273.357	2.828	0	50	CFAA	
CN(C)c1ccc(C(=O)[C@@H](O)c2ccccc2)cc1	57150	SOLBSNQBVLAREX-HNNXBMFYSA-N	255.317	2.669	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	102420	JWQAXJBKBLRCOY-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
COC[C@@H](C)NCc1cccc(Br)c1	275534	LOIYEWCWRYTAQB-SECBINFHSA-N	258.159	2.574	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2ccccc2CO)c(C)c1	444971	WWLPTFMFBCKRAN-UHFFFAOYSA-N	285.343	2.813	0	50	CFAA	
CC(=O)Nc1cccc(NC(=S)NCc2ccco2)c1	610834	PFAJDEGWIRYPQK-UHFFFAOYSA-N	289.360	2.725	0	50	CFAA	
C[C@H]1CCCN(C(=O)COc2ccc(Cl)cc2)C1	860379	HRSLVAHGYNOECP-NSHDSACASA-N	267.756	2.977	0	50	CFAA	
C[C@@H](NC(=O)Cc1c(F)cccc1Cl)[C@H]1CCCO1	1052055	TYSCTPQMLHGWOJ-NOZJJQNGSA-N	285.746	2.705	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1cccc(C(F)(F)F)c1	2582548	LWNDERJMKXNISZ-SNVBAGLBSA-N	261.243	2.658	0	50	CFAA	
CC(C)NC(=O)[C@H](C)N1C(=O)c2cccc3cccc1c23	2881917	ITYAFLQLYUZLBY-NSHDSACASA-N	282.343	2.713	0	50	CFAA	
COc1cc2c(cc1-c1cccc3nc(O)[nH]c13)OCO2	2356167236	VRKQIKVAIQOANV-UHFFFAOYSA-N	284.271	2.673	0	50	CFAA	
C[C@H](NC(=O)c1ccco1)c1nc(-c2ccccc2)no1	6678034	QMQJUBCGTAHXBL-JTQLQIEISA-N	283.287	2.821	0	50	CFAA	
CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CC1	6747173	DQKBKEXGCJZEBY-GFCCVEGCSA-N	253.729	2.776	0	50	CFAA	
Cc1nc(C)n([C@@H](C)CC(=O)Nc2ccc(F)cc2)n1	7616314	NCXPQBFCBGQYOO-VIFPVBQESA-N	276.315	2.624	0	50	CFAA	
Cn1cnc(C(=O)NCC2(c3ccccc3)CCCC2)c1	178169361	OSTVSEOOHDCBSV-UHFFFAOYSA-N	283.375	2.662	0	50	CFAA	
O=C(O)c1cc(-n2cccc2)ccc1Br	117111292	AXBOCLQRORPQAZ-UHFFFAOYSA-N	266.094	2.938	0	50	CFAA	
O=C(Cc1csc(-c2ccccc2)n1)Nc1ncccn1	21210089	OQAKNHQHQPYKEV-UHFFFAOYSA-N	296.355	2.781	0	50	CFAA	
CCCc1nc(N2Cc3cnc(CC(C)C)nc3C2)no1	67740808	KUAJTBSPCRFOSB-UHFFFAOYSA-N	287.367	2.531	0	50	CFAA	
CCC1CCC2(CC1)N=C(O)N([C@@H]1CCCOCC1)C2=O	330287795	CQBTZQOWVPVQEX-MFOWVQHXSA-N	294.395	2.651	0	50	CFAA	
Cc1ccc2c(c1)CC[C@H](C(=O)Nc1nc(C)ccc1O)O2	357158630	IALLRGIJEHHMBS-OAHLLOKOSA-N	298.342	2.736	0	50	CFAA	
CCOC(=O)c1ccc(-c2cnccc2C(=O)O)cc1	65348687	UZOJZRNJACOLHF-UHFFFAOYSA-N	271.272	2.624	0	50	CFAA	
CCn1ccnc1[C@H]1CCCCN1C(=O)c1cscn1	281966882	YDAVFLQURACWCA-GFCCVEGCSA-N	290.392	2.727	0	50	CFAA	
C/C=C/c1ccc(OCCCn2cncn2)c(OC)c1	2845158	ZNGXROVHYHXUOB-HWKANZROSA-N	273.336	2.789	0	50	CFAA	
O=C(O)CSc1cncc(-c2ccc3ncccc3c2)n1	215353004	MJNMUYXMDGDMJJ-UHFFFAOYSA-N	297.339	2.869	0	50	CFAA	
c1cc2[nH]ccc2c(-c2noc([C@@H]3C[C@]34CCOC4)n2)n1	329609071	QXNYDFZPICTPEG-BONVTDFDSA-N	282.303	2.507	0	50	CFAA	
Cc1cccc([C@@H](C)NC(=O)Nc2cccnn2)c1C	152099263	JUWXDEYAPWOYNI-GFCCVEGCSA-N	270.336	2.976	0	50	CFAA	
Cc1noc([C@@H](C)NC(=O)N(C)[C@@H](C)c2cccs2)n1	332355916	WOSDJTANTIXXIR-BDAKNGLRSA-N	294.380	2.903	0	50	CFAA	
C[C@H]1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)O)C1	39941373	CHHYCTGYIQOAJQ-AAEUAGOBSA-N	277.320	2.508	0	50	CFAA	
CCC1(O)CCN(C(=O)c2ccc3nccc(C)c3c2)CC1	285969195	HAKPBKILLVYQHW-UHFFFAOYSA-N	298.386	2.920	0	50	CFAA	
Cc1cc(NCc2csc(C)n2)n2nc(C)cc2n1	72473180	NNCNPKCCYNIAER-UHFFFAOYSA-N	273.365	2.723	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)c1cc(C)c(F)cc1Cl	237253971	AMWIVOYQIIKVLL-SNVBAGLBSA-N	284.762	2.612	0	50	CFAA	
C[C@H](c1cccnc1)N(C)C(=O)CSc1ccncc1	215424492	FCWSXPQQJQLSRR-GFCCVEGCSA-N	287.388	2.788	0	50	CFAA	
CC(C)(C)C1CC(C(=O)N2CCCC[C@@H]2c2nc[nH]n2)C1	333969262	ULVHZVGQTSUDPD-WXRRBKDZSA-N	290.411	2.931	0	50	CFAA	
C[C@H](CC(=O)O)NC(=O)C1(c2cccc(F)c2)CCCC1	237607668	ITMSYHVCQTWKAC-LLVKDONJSA-N	293.338	2.617	0	50	CFAA	
O=C(NCCCOC1CCCC1)c1ccncc1Cl	73057423	DLHJJHGQNFMLKM-UHFFFAOYSA-N	282.771	2.814	0	50	CFAA	
CCCc1cc(NCC[C@@H]2CCCOC2)n2nccc2n1	72169463	AABNDCCLTVIOEB-ZDUSSCGKSA-N	288.395	2.910	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]1C	241368032	MJLROFHDLVRKDL-MDZLAQPJSA-N	274.364	2.809	0	50	CFAA	
C[C@H]1CN(C(=O)[C@@H]2CC23CCCC3)CCN(C2CCC2)C1	335704958	WWSBJZPVZXTGDH-ZBFHGGJFSA-N	290.451	2.900	0	50	CFAA	
C[C@@H](Cn1cccn1)N[C@H](C)CCCc1cccnc1	453142034	DNOTTYARBDZSSF-CABCVRRESA-N	272.396	2.668	0	50	CFAA	
CC(C)S(=O)(=O)c1ccc(N2CCCCCC2)cc1N	86016350	YSUHOQAQLOIITP-UHFFFAOYSA-N	296.436	2.831	0	50	CFAA	
Cc1nc(CC(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)n[nH]1	614730262	UWFHQFUBCHFGCV-SWLSCSKDSA-N	298.390	2.655	0	50	CFAA	
CCCn1nccc1-c1cccc(-n2cnnc2)c1	426545085	NXULABBDXMRKPV-UHFFFAOYSA-N	253.309	2.541	0	50	CFAA	
Cc1ccc(CCNC(=O)CC[C@@H]2CCCCN2C)o1	95372096	GXFVKUAALYDXHN-AWEZNQCLSA-N	278.396	2.511	0	50	CFAA	
O=C(NCCCC[C@H]1CCCO1)c1nc2ccccc2[nH]1	426423787	VAWIUOSAZQUWJI-LBPRGKRZSA-N	287.363	2.642	0	50	CFAA	
CN(C)c1ccc(-c2ccc(N3CCCCCC3)nn2)cn1	426526498	UYQPLDWOEYEXGD-UHFFFAOYSA-N	297.406	2.985	0	50	CFAA	
CC[C@@H](NCc1ccc(-n2ccnc2)cc1)c1nccn1C	182631906	KEGBNVMNQWYMRX-MRXNPFEDSA-N	295.390	2.847	0	50	CFAA	
Cc1ccc(S[C@@H](C)C(=O)NCCc2ncc[nH]2)cc1	345333913	WAKSQEJSBIZWCJ-LBPRGKRZSA-N	289.404	2.558	0	50	CFAA	
Cc1nc(N)sc1C(=O)N[C@@H](c1cccnc1)C(C)C	252479925	BQBOQSZNXBCQTL-LLVKDONJSA-N	290.392	2.556	0	50	CFAA	
Cn1cc(Cl)cc1C(=O)NCc1cc(C(C)(C)C)n[nH]1	299795974	MPQNCQZARPLOPL-UHFFFAOYSA-N	294.786	2.629	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)Cn1cc(Cl)c(C)n1	299798017	PQHJUZVTHRLVOB-LBPRGKRZSA-N	281.787	2.802	0	50	CFAA	
COc1ccc2c(c1)C[C@@H](NCc1cc(C3CC3)n[nH]1)CC2	584890444	ZQDKVSKMTQKTKO-HNNXBMFYSA-N	297.402	2.943	0	50	CFAA	
CC(C)=C(C)CC(=O)N1CC[C@@H](O)CC(C)(C)C1	585131873	IUKBPRGJSOHLRX-CYBMUJFWSA-N	253.386	2.742	0	50	CFAA	
Cc1cc(C)c(CN(C)C[C@H]2CCOC2)c(-n2cccn2)c1	670437724	QVBNGEQCQNMXLP-MRXNPFEDSA-N	299.418	2.957	0	50	CFAA	
Cc1ccsc1C(=O)NCc1cncn1C1CC1	670467516	ZJMOOGYIHGYTOK-UHFFFAOYSA-N	261.350	2.518	0	50	CFAA	
CC[C@H]1C=CCN1S(=O)(=O)c1cc(C)sc1C	952981886	KSJYKAGPJJYADU-NSHDSACASA-N	271.407	2.704	0	50	CFAA	
CCn1cc(CNc2nnc(-c3sccc3C)o2)cn1	170594992	OIRLPJAQFYGNER-UHFFFAOYSA-N	289.364	2.935	0	50	CFAA	
CCOc1ccccc1C(=O)NC[C@@H]1CCSC1	279222551	OAXYAMCWTHXBGN-NSHDSACASA-N	265.378	2.568	0	50	CFAA	
COC(=O)CCc1csc(-c2cnc3ccccn23)n1	195231131	QLBYVYCFVWAMTP-UHFFFAOYSA-N	287.344	2.563	0	50	CFAA	
O=C(Nc1ccccc1F)N1CCC[C@@H]1Cn1cccn1	584906983	OMKSWNQNXIJYIF-GFCCVEGCSA-N	288.326	2.719	0	50	CFAA	
CCCc1nc(Cn2cc(N3[C@H](C)CC[C@H]3C)cn2)no1	585123086	ULSFUBHZTYXSSK-VXGBXAGGSA-N	289.383	2.644	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	609122	WSUWBMOHEDUZHY-GHMZBOCLSA-N	276.336	2.530	0	50	CFAA	
Cc1ncn(CCNCc2ccc(Cl)o2)c1C	1506415492	CLZAVPUNJMNIRT-UHFFFAOYSA-N	253.733	2.536	0	50	CFAA	
Cc1nc(N2CCC[C@@]3(CCN(C)C3)C2)c2ccccc2n1	1506405086	KSJSKQHZLRVSRN-SFHVURJKSA-N	296.418	2.860	0	50	CFAA	
COc1ccc2[nH]c(CNc3cnccn3)cc2c1	1529188749	BKFPWKNJLXQEQB-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
Cc1cnn(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1	1857533223	RKYAXCVECOYVJF-UHFFFAOYSA-N	286.335	2.511	0	50	CFAA	
COCCC[C@@H]1CCCN(c2nncc(C)c2C)C1	1857671066	LMSJGTYPZJZGSN-AWEZNQCLSA-N	263.385	2.736	0	50	CFAA	
CC(C)N1C[C@H](CN2C[C@H]3CC=CC[C@H]3C2)CCC1=O	1775982348	UAMUESYUVVRDQB-HRCADAONSA-N	276.424	2.531	0	50	CFAA	
COc1ccc(C(=O)Oc2cccc(C=O)c2)cc1OC	5745475	AYBXRWFWTQRZPG-UHFFFAOYSA-N	286.283	2.736	0	50	CFAA	
CC(C)c1ccc(NC(=O)CN2C[C@H](C)O[C@H](C)C2)cc1	12684519	ZHEVZECBQZVHSR-OKILXGFUSA-N	290.407	2.858	0	50	CFAA	
CC(C)NC(=O)N[C@H]1CCCN(C2CCCCCC2)C1	12704953	NRJIDAMQEXTXMT-AWEZNQCLSA-N	281.444	2.881	0	50	CFAA	
CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)N1CCOCC1	13326980	VCFKJTGSQFRFRO-CYBMUJFWSA-N	297.782	2.665	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccncc2)cc1	14836755	KQMWKAZKLPBGSL-UHFFFAOYSA-N	297.358	2.862	0	50	CFAA	
C/C(=C/C(=O)NCc1ccccc1)NCc1ccccc1	16101877	PIBHBBWFZYOPDH-QINSGFPZSA-N	280.371	2.996	0	50	CFAA	
CC(C)N1CCN(Cc2ccccc2Br)CC1	19448013	XLKYQZDSTJAFCA-UHFFFAOYSA-N	297.240	2.975	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1Cl	238073074	YMXCCTYHATUKIB-LOWVWBTDSA-N	293.750	2.519	0	50	CFAA	
CCc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@@H]23)cc1	20095835	UCUBQIVFNNCLFZ-ZIAGYGMSSA-N	256.349	2.889	0	50	CFAA	
Cc1cc(N[C@H](C)C2CCOCC2)cc(C(=O)O)c1	905753092	IDOOPDLYADBLPX-LLVKDONJSA-N	263.337	2.920	0	50	CFAA	
CCO[C@H]1CCN(C(=O)Nc2cnc3c(c2)CCCC3)C1	930768932	RJVLHHMUQIFWOW-AWEZNQCLSA-N	289.379	2.603	0	50	CFAA	
CCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C1CC1	952993543	YWLPFMPPFKRGEM-KRWDZBQOSA-N	289.375	2.950	0	50	CFAA	
CC1([C@@H](NC(=O)c2cc3cccc(F)c3o2)C(=O)O)CC1	1875277671	XSJWZXUFRCTGRG-LBPRGKRZSA-N	291.278	2.555	0	50	CFAA	
c1cc(-c2cn[nH]c2)ccc1NCc1cnn2c1CCC2	1875284280	VFICAMOHDDSZHC-UHFFFAOYSA-N	279.347	2.832	0	50	CFAA	
C[C@H]1CCc2n[nH]cc2[C@H]1C(=O)N1Cc2ccccc2C1	878749732	CGVOJNQETWITNA-ZBEGNZNMSA-N	281.359	2.618	0	50	CFAA	
O=C1C[C@@H](N[C@H](CC2CCC2)c2ccccc2)CCN1	888098640	MDXQXBPORFBZQZ-JKSUJKDBSA-N	272.392	2.786	0	50	CFAA	
c1c[nH]c([C@@H](NCC2CSC2)C2CCCCC2)n1	1775985338	SRWFKIQQZDUELK-ZDUSSCGKSA-N	265.426	2.984	0	50	CFAA	
CC[C@@H]1OCC[C@H]1C(=O)NCc1cnc2ccccc2c1	1776000413	SALRDSVEXWCCFV-ZBFHGGJFSA-N	284.359	2.666	0	50	CFAA	
COc1cc(NC(=O)CCC2CC2)ccc1C(=O)O	262935941	LRFUDHRMELHCBP-UHFFFAOYSA-N	263.293	2.522	0	50	CFAA	
Cc1cc(C)nc(NC[C@@]2(O)CCCC(C)(C)C2)n1	302510908	SLPFZFOOIKSBIU-OAHLLOKOSA-N	263.385	2.837	0	50	CFAA	
O=C(c1cc(F)cc(Cl)c1)N1CCC(C2(O)CC2)CC1	652663130	PUABWQXAXSIKDQ-UHFFFAOYSA-N	297.757	2.856	0	50	CFAA	
CC(C)c1nc(CN[C@H]2CCc3ccccc3C2)no1	822285088	RJIWODAPDQXVML-AWEZNQCLSA-N	271.364	2.840	0	50	CFAA	
CC[C@@]1(O)CCN(C(=O)c2cc(-c3ccccc3)ccn2)C1	935504137	DKFUQJWEKAGEFK-GOSISDBHSA-N	296.370	2.736	0	50	CFAA	
Cc1cc(C)nc(SCC(=O)NCc2ccccc2)n1	98671	PBMFOOJCZLNUQC-UHFFFAOYSA-N	287.388	2.502	0	50	CFAA	
O=C(NCc1ccco1)c1ccccc1Br	123559	SOBQMAPZTVNYBB-UHFFFAOYSA-N	280.121	2.972	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2cccs2)cc1	124857	LDFUCXYCKVBKKJ-UHFFFAOYSA-N	260.318	2.959	0	50	CFAA	
COc1ccccc1NC(=O)C[C@H]1COc2ccccc2O1	618983	HSGCNPBXFCLBFN-LBPRGKRZSA-N	299.326	2.864	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccco1)CC(=O)N2	4488778	SVMGCGXKNWSLRV-SNVBAGLBSA-N	273.288	2.771	0	50	CFAA	
O=C(O)c1ccc(CNCc2ccccc2F)cc1	4657605	JPPGBDKYMYLKFV-UHFFFAOYSA-N	259.280	2.814	0	50	CFAA	
Brc1ccc(-c2nn3cnnc3s2)cc1	4866640	ROHQVPVPGASBMZ-UHFFFAOYSA-N	281.138	2.615	0	50	CFAA	
O=C(COc1ccc(F)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2	106236576	VYJHAVGLDNIOFB-COPLHBTASA-N	263.312	2.509	0	50	CFAA	
CCOCCC(=O)N1CCC(Cc2ccccc2)CC1	9614673	MOVJIOUMGJMZAE-UHFFFAOYSA-N	275.392	2.894	0	50	CFAA	
CC(C)(C)C[C@H](O)CNc1ncnc2ccsc12	227357444	FJSRWAHZPHUIDV-VIFPVBQESA-N	265.382	2.900	0	50	CFAA	
CCc1cnc(C)nc1NCCN1CCCCCC1	65435510	BYSWFQNZODCTOD-UHFFFAOYSA-N	262.401	2.635	0	50	CFAA	
c1ccc(Cc2nc(-c3ccc4nc[nH]c4c3)n[nH]2)cc1	67975475	XTHXUKGPYHDFSW-UHFFFAOYSA-N	275.315	2.939	0	50	CFAA	
CC(C)(C)CN1CCN(Cc2ccccc2)[C@@H](CCO)C1	20294373	LWNDAQZDNQTWFT-KRWDZBQOSA-N	290.451	2.601	0	50	CFAA	
OCc1cc(-c2ncnc3sccc23)ccc1F	67871775	IVFNJFILCQXZML-UHFFFAOYSA-N	260.293	2.990	0	50	CFAA	
CCn1cc(CCN[C@@H](C)c2ccc(OC)c(F)c2)cn1	348321117	SHIJKSOLBRMXCB-LBPRGKRZSA-N	291.370	2.944	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ncccc12	117739134	TWIKRZQKTNHVLZ-UHFFFAOYSA-N	289.379	2.776	0	50	CFAA	
NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1	20136298	SAEAUWGHVJNSJU-UHFFFAOYSA-N	265.268	2.559	0	50	CFAA	
O[C@]12CCCC[C@H]1CN(Cc1ccc3c(c1)CCO3)CC2	65383196	XFQAZHWNUKMUPF-WMZOPIPTSA-N	287.403	2.749	0	50	CFAA	
Cc1cnccc1CC(=O)N1CCc2ccc(F)cc21	252482689	DMCIUIYJZJZXRK-UHFFFAOYSA-N	270.307	2.661	0	50	CFAA	
Cc1c(C(=O)NCc2ccccc2)c(=O)[nH]c2ccccc12	170624555	INVDCSHAATWSGW-UHFFFAOYSA-N	292.338	2.767	0	50	CFAA	
Cc1ccc(-c2ccccc2CN2CC[C@@H](N)C2)o1	215233983	PHKULUXAICREMB-CQSZACIVSA-N	256.349	2.788	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)NCC[C@@H]1CCOC1	219460556	FYSJVIDWTZJUEG-SNVBAGLBSA-N	283.755	2.505	0	50	CFAA	
O=C([C@@H]1CCCO1)N1CC[C@](F)(c2cc(F)cc(F)c2)C1	253416370	NBYOZGRALSYNOJ-DZGCQCFKSA-N	299.292	2.541	0	50	CFAA	
CCn1cc(CN2CCC[C@@H](CCCOC)C2)cn1	77554167	VCXAHXSMXZNQEL-AWEZNQCLSA-N	265.401	2.542	0	50	CFAA	
Cc1ccccc1-n1nc(-c2cccnc2)cc1C(=O)O	33626223	ZWLWJEPBKISURJ-UHFFFAOYSA-N	279.299	2.941	0	50	CFAA	
Cc1cc(OCCCCNCCN)ccc1C(C)C	39960869	JZDKCWYXQCVZDM-UHFFFAOYSA-N	264.413	2.826	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(C)(C)C)[C@@H](C(=O)O)C1	218477192	HDTLKKYLDJVXCP-UWVGGRQHSA-N	271.357	2.600	0	50	CFAA	
Cc1nc(C(=O)N2CC[C@@](C)(O)[C@@H](CC(C)C)C2)cs1	72153975	NWTSGSUDWGDWSM-SWLSCSKDSA-N	296.436	2.711	0	50	CFAA	
CCn1ccnc1C(=O)N1C[C@@H](C)Cc2ccccc21	336094680	PYMMSWOTGUTEFW-LBPRGKRZSA-N	269.348	2.742	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)CCc1ccccn1	82137784	QRGFKXCRTSILHO-MRXNPFEDSA-N	290.407	2.822	0	50	CFAA	
CSCCC(=O)N(C)[C@H](C)Cc1ncccc1C	223314522	UMBJUACDDSXCGF-GFCCVEGCSA-N	266.410	2.533	0	50	CFAA	
CCc1cnc(CC)c(N[C@@H]2c3ccccc3C[C@@H]2O)n1	140038793	CYVKOKRRKFNHNW-JKSUJKDBSA-N	283.375	2.672	0	50	CFAA	
CN(C(=O)c1cc(F)c(Cl)cc1Cl)[C@H]1CCNC1	179048721	LMHODLXVISKUSA-ZETCQYMHSA-N	291.153	2.566	0	50	CFAA	
COCCOc1ccc(-c2cnc3nc(C)[nH]c3c2)cc1	96165472	WSMRJRRDDBZARW-UHFFFAOYSA-N	283.331	2.959	0	50	CFAA	
Cc1ccc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1	239184782	QZFRPGHLHCMAMA-OMDWYFEUSA-N	293.366	2.861	0	50	CFAA	
Cc1nc(C)c(Cn2ccc3ncccc3c2=O)s1	95390272	WRRMRUFJXPUGAM-UHFFFAOYSA-N	271.345	2.518	0	50	CFAA	
C[C@@H](Cc1ccc(Cl)cc1)C(=O)N(C)Cc1cc[nH]n1	339370340	TUZBTIDWDYSZOU-NSHDSACASA-N	291.782	2.900	0	50	CFAA	
Cc1nc([C@@H](C)N(C)C(=O)c2ncoc2C)c(C)s1	91663422	ATXRNRUMQKALHA-SSDOTTSWSA-N	279.365	2.890	0	50	CFAA	
COCCN(Cc1nc2ccc(C)cc2[nH]1)CC1CC1	244794860	QVEWOXPLXSDILB-UHFFFAOYSA-N	273.380	2.730	0	50	CFAA	
CCn1ccc(CN(C)[C@H](C)Cc2ccccc2OC)n1	244852877	VAVBMSQWNRXGLS-CQSZACIVSA-N	287.407	2.975	0	50	CFAA	
Fc1ccc(OC2CN(Cc3cncn3C3CC3)C2)cc1	252481190	CIGCWEULOBZYJS-UHFFFAOYSA-N	287.338	2.620	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCC[C@H]([C@H](C)N)C2)CC1	299739048	JVIXCXOHFIKRBR-GJZGRUSLSA-N	286.419	2.612	0	50	CFAA	
CC/C=C/CC(=O)NCc1sc(C)nc1CC	252491661	LPUWJUOCYZQIJC-VOTSOKGWSA-N	252.383	2.986	0	50	CFAA	
Cc1cc(C)cc(NC(=O)CCN2CCSCC2)c1	252488292	IOPYGPXUGVEXDD-UHFFFAOYSA-N	278.421	2.681	0	50	CFAA	
CC(C)CC(=O)N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1	255187469	DRVQFHKKTXQARH-JOCQHMNTSA-N	298.427	2.985	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CCCO[C@@H]2CC(C)C)o1	184771816	NFOZTYOROGVXQR-TZMCWYRMSA-N	265.353	2.912	0	50	CFAA	
NC(=O)c1cc(OC(F)F)c(Cl)cc1Cl	263623876	LMWPTKFVOGZGRK-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
O=C(CN1CCCCCC1)N[C@@H]1C[C@H]1c1ccccc1	827832270	LNXOKIDTYCIGPE-JKSUJKDBSA-N	272.392	2.535	0	50	CFAA	
O=C(O)CCN1CC[C@H](c2ccc(Cl)cc2)C1	149365191	MZXDJIXJZBJPMX-NSHDSACASA-N	253.729	2.604	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H]2CCCCC[C@]2(C(=O)O)C1	1535545214	RLUXAMDTTUIQBK-ABAIWWIYSA-N	283.368	2.888	0	50	CFAA	
CN(CC[C@H]1CCCCO1)CC(=O)Nc1cccc(F)c1	170594600	PFRFZHAGFICVMS-OAHLLOKOSA-N	294.370	2.655	0	50	CFAA	
O=C(NCC(F)(F)F)Nc1ccc(Cn2ccnc2)cc1	408516398	XGYLJMDAUCCWOE-UHFFFAOYSA-N	298.268	2.615	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CNCc1nc(C2CCOCC2)n[nH]1	631213102	ISRFGKWRLACSGK-TZMCWYRMSA-N	292.427	2.615	0	50	CFAA	
COC1(c2nc(-c3nccs3)cs2)CCOCC1	278262801	NYIXMZHDXKLPSA-UHFFFAOYSA-N	282.390	2.919	0	50	CFAA	
C[C@H](SCCN(C)C)c1nnnn1C1CCCCC1	189064417	XTLCSRRLHQKJAW-NSHDSACASA-N	283.445	2.534	0	50	CFAA	
Cc1ccc(N[C@@H]2CCOC[C@@H]2C)cc1C(=O)NC(C)C	195099428	OWVNQPUWFCXXED-XJKSGUPXSA-N	290.407	2.970	0	50	CFAA	
Cc1cc(C(F)(F)F)n(C[C@@H](C)CNc2cnccn2)n1	1506431589	QHKUQZGQYLAFEK-VIFPVBQESA-N	299.300	2.749	0	50	CFAA	
O=C(N[C@@H](c1ccccn1)C(F)(F)F)C1CC=CC1	1857681212	CJVLLSKNXDYXHO-NSHDSACASA-N	270.254	2.767	0	50	CFAA	
C[C@H](Nc1ccc(C(F)(F)F)cn1)C(=O)N1CCCC1	228173301	RAXMICDSOKGBIZ-VIFPVBQESA-N	287.285	2.523	0	50	CFAA	
CC(=O)c1cnc(NCCCC[C@@H]2CCCO2)nc1C	1704309053	WWMLTXHDHRELJI-CYBMUJFWSA-N	277.368	2.749	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nccc(Cl)c1C(=O)O	14400965	PMEJHBACZUJEML-UHFFFAOYSA-N	272.688	2.780	0	50	CFAA	in-vitro
CC(C)CCCNC(=O)N[C@@H](C)C1CCOCC1	134630146	JECHEASGWIKUPV-LBPRGKRZSA-N	256.390	2.537	0	50	CFAA	
Oc1cc(C2CCN(C[C@H](O)c3ccccc3)CC2)ccn1	1772808299	MADUYHJUKMGMDV-KRWDZBQOSA-N	298.386	2.700	0	50	CFAA	
C[C@H](NC(=O)Cc1ccc(Cl)cc1)[C@H]1CCCO1	12383282	PRPOLTJFFVZWJD-GXFFZTMASA-N	267.756	2.566	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](NCc2ccncc2)C1	12648706	LBUYCRLVNHYWHB-CQSZACIVSA-N	291.395	2.571	0	50	CFAA	
Brc1cccc(OC2CCNCC2)c1	14631908	MRKNLUCMGQUPLZ-UHFFFAOYSA-N	256.143	2.580	0	50	CFAA	in-vitro
COCC1(N(C)Cc2ccc3oc(C(=O)O)cc3c2)CC1	656758718	MCAPHRMZECTKKX-UHFFFAOYSA-N	289.331	2.742	0	50	CFAA	
CCO[C@H]1COCC[C@@H]1NC(=O)c1ccc(Cl)cc1C	353221618	BHBKYJLAMAFSOR-KBPBESRZSA-N	297.782	2.572	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3c(c2)CNCC3)c1	1242263365	GRYUQKMQRFBHFV-UHFFFAOYSA-N	267.328	2.626	0	50	CFAA	
C[C@@H]1CC[C@@H](NC(=O)/C=C/CN(C)C)Cc2ccccc21	1875376703	GCGRIALKNUOHHS-FPTQRPOBSA-N	286.419	2.729	0	50	CFAA	
C=CC(=O)N(Cc1ccc(C)cc1F)[C@H]1CCCOC1	1875388702	MROHGRNSKMTSKP-AWEZNQCLSA-N	277.339	2.828	0	50	CFAA	
CCN(CCN1CCCCCC1)C(=O)c1ncccc1F	1775988141	NPCCOSBRQNRIRF-UHFFFAOYSA-N	293.386	2.559	0	50	CFAA	
Oc1ccc(-c2noc(CCCC3CCCC3)n2)nn1	1775998615	DVBPEQILJFKICN-UHFFFAOYSA-N	274.324	2.745	0	50	CFAA	
CC[C@@H](C)C(=O)NCCc1c(C(=O)O)[nH]c2ccccc12	1776003224	GQPHTXGJTZFLEF-SNVBAGLBSA-N	288.347	2.571	0	50	CFAA	
C[C@H](CN(C)c1ncc(Cl)cc1Cl)C(=O)O	261723152	LIAUTPDAKYMZQJ-ZCFIWIBFSA-N	263.124	2.545	0	50	CFAA	
NCC1CC(Nc2ccc(CC(F)(F)F)cc2)C1	904358984	BNHOPVHTFUTIDS-UHFFFAOYSA-N	258.287	2.941	0	50	CFAA	
CC1(CN2CCC[C@@H](CN3CCCC3)C2)CCOCC1	822307007	HQKNRJAXZCIUPG-INIZCTEOSA-N	280.456	2.611	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccccc2F)cc1	2873384	RMUDTIIMLBCBIT-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cccc(F)c3Cl)C[C@@H]2C1	1857706911	BJEQOZPDDFRYIZ-GDNZZTSVSA-N	269.747	2.682	0	50	CFAA	
O=C1C[C@@H]2CC[C@H](NCc3cccc4occc34)[C@@H]2O1	2325809774	KJLVPNKAAKWTOQ-YNZJMPHRSA-N	271.316	2.617	0	50	CFAA	
COc1cccc(-c2nc3ccccc3c(=O)o2)c1	79218	DVJLPHFMBUSVQN-UHFFFAOYSA-N	253.257	2.864	0	50	CFAA	
O=C(c1ccccc1)N1CCn2c1nc1ccccc12	255166	WXWDLWZLXVEFHC-UHFFFAOYSA-N	263.300	2.697	0	50	CFAA	
CC[C@H](CO)NC(=O)Nc1cccc2ccccc12	405887	DVNVWLNMDUURTB-GFCCVEGCSA-N	258.321	2.732	0	50	CFAA	
C[C@@H]1C(c2ccccc2)=[N+]([O-])C2(CCCCC2)N1O	443245	KBZFTZJYMLOYLC-GFCCVEGCSA-N	260.337	2.740	0	50	CFAA	
COC(=O)c1cccc(NC(=O)Cc2ccccc2)c1C	461029	QDBIDSUMDBPJAK-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
Cc1cc(C)n2nc(CCc3ccccc3)nc2n1	1063525	MICYGOZQDJSIID-UHFFFAOYSA-N	252.321	2.526	0	50	CFAA	
CCCC[C@H](NC(=O)c1ccccc1Cl)C(=O)O	2058468	PSCFIRBVJZFFBE-NSHDSACASA-N	269.728	2.713	0	50	CFAA	biogenic
CC(=O)Nc1c(C)ccc(I)c1C	2519668	KFEJFGWXSVLCQA-UHFFFAOYSA-N	289.116	2.866	0	50	CFAA	
COc1cccc(NC(=O)Cn2c(C)nc3ccccc32)c1	4810526	SXZYOQBEWAWCKC-UHFFFAOYSA-N	295.342	2.992	0	50	CFAA	
CCOc1cccc(C(=O)N[C@H](C)c2ccncc2)c1	6715810	QFKLANCOQIHTRY-GFCCVEGCSA-N	270.332	2.971	0	50	CFAA	
O=C(O)c1ccc(CNCCc2ccc(F)cc2)cc1	10475191	ZVAOVWVNVISMLR-UHFFFAOYSA-N	273.307	2.856	0	50	CFAA	
CN(C)C1(CNC(=O)c2cc(Cl)cn2C)CCCCC1	54456440	DFTWHGIQFGQMGZ-UHFFFAOYSA-N	297.830	2.673	0	50	CFAA	
Cc1ccc(-c2nc(NC(=O)[C@@H](C)N)sc2C)cc1	134114158	DKTBZNOKEKYVAI-SECBINFHSA-N	275.377	2.713	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)CC[C@@H]2CCCCO2)n(C)n1	65509329	PREPSAXUVIVEAJ-ZDUSSCGKSA-N	293.411	2.575	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccccc2CO)c1	67879135	SNFOZEJHUTYKRR-UHFFFAOYSA-N	255.317	2.596	0	50	CFAA	
CCCC(=O)NCc1ccc(OC(C)C)c(OC)c1	67629560	AUIWYZIUPLDKHJ-UHFFFAOYSA-N	265.353	2.899	0	50	CFAA	
O=C(O)C[C@@H]1CCCN(c2nc3ccccc3o2)C1	34924871	NAIQTMXIRACLBD-JTQLQIEISA-N	260.293	2.519	0	50	CFAA	
O=C(NCc1cccnc1)NC1(c2ccccc2)CC1	36894	DTCMZCRTIGCWHT-UHFFFAOYSA-N	267.332	2.570	0	50	CFAA	
Cc1cc2ncc(-c3ccc(Cl)cc3)c(N)n2n1	479099	VKFQPRHPASNMKO-UHFFFAOYSA-N	258.712	2.940	0	50	CFAA	
CCOC(=O)[C@H](C)Oc1ccccc1Br	2731902	SXTNXTUVKGTSCK-QMMMGPOBSA-N	273.126	2.780	0	50	CFAA	
CCn1cnnc1NC(=O)C(C)(C)c1ccccc1C	330629669	BMPIZZHOPBYVEU-UHFFFAOYSA-N	272.352	2.523	0	50	CFAA	
Nc1ncc(Cl)cc1OCCOCc1ccccc1	216701644	BBIWEXNATQTTCV-UHFFFAOYSA-N	278.739	2.913	0	50	CFAA	
CCOCCC(=O)N[C@@H](CC)c1nc2cc(C)ccc2[nH]1	218978144	IPIDODINWBELBR-LBPRGKRZSA-N	289.379	2.865	0	50	CFAA	
CC(C)(C)CS(=O)(=O)CCOc1ccccc1	281770833	GDVZFXDGENKYSN-UHFFFAOYSA-N	256.367	2.526	0	50	CFAA	
Cc1ccc(C(=O)N2CC(c3ccccn3)C2)c(F)c1F	72149143	NZXPSNZAWPDCNP-UHFFFAOYSA-N	288.297	2.908	0	50	CFAA	
Cc1ocnc1C(=O)OC[C@H]1CCOc2ccccc21	155381095	GJPWEFXKRZPWOF-LLVKDONJSA-N	273.288	2.706	0	50	CFAA	
Cc1cc(CN2CCCC[C@@H]2CCn2cccn2)on1	215490016	IEHUWKAQKZWKAS-CQSZACIVSA-N	274.368	2.624	0	50	CFAA	
CCOC(C)(C)C(=O)N[C@H](CC)c1nccs1	219000134	GLZLYZIEWMPLIB-SECBINFHSA-N	256.371	2.526	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1C[C@H]1CCc2ccccc2O1	71759269	ULCPEJTYXGQYCM-CQSZACIVSA-N	294.358	2.975	0	50	CFAA	
Cc1ccc([C@H](NS(C)(=O)=O)C(C)C)c(C)c1	72115732	WZNNLTHPZARBBS-CYBMUJFWSA-N	255.383	2.550	0	50	CFAA	
C[C@H]1CCCC[C@H]1n1ccc2c(cnc3ccnn32)c1=O	40387555	ZHYBNBSWRSMHFG-WCQYABFASA-N	282.347	2.795	0	50	CFAA	
CC(C)O[C@H]1C[C@@H](NC(=O)c2ccoc2C2CC2)C1	457870095	LCBKSYNIZFCJBO-TXEJJXNPSA-N	263.337	2.843	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)o1	132722122	KYRMZDTWCBRHLJ-GFCCVEGCSA-N	285.299	2.608	0	50	CFAA	
Cn1nc(-c2ccc(C(=O)O)cc2)c2ccccc21	40449746	GIGQEJJHPWQHHZ-UHFFFAOYSA-N	252.273	2.939	0	50	CFAA	
CSc1ccc(C(=O)N[C@H](CC(=O)O)C(C)C)cc1	136202206	VSICGGVQHGLHRR-GFCCVEGCSA-N	281.377	2.638	0	50	CFAA	
CSCC(=O)N1CCC(OCc2ccccc2)CC1	42002818	AADKDYWXPSHCFC-UHFFFAOYSA-N	279.405	2.557	0	50	CFAA	
COC[C@H](Nc1ncnc2cccc(F)c12)c1ccccn1	91270054	GXWKIDYEFFPTJV-AWEZNQCLSA-N	298.321	2.964	0	50	CFAA	
O=C([C@@H]1C[C@@H]1C1CC1)n1ccc(=NCC(F)(F)F)cc1	162848283	AEKFJCOEBWRVHR-VXGBXAGGSA-N	284.281	2.637	0	50	CFAA	
CC(C)c1ccnc(NC[C@H](c2ccco2)N(C)C)n1	95376288	PVGAVYGMFVZBPH-CYBMUJFWSA-N	274.368	2.908	0	50	CFAA	
O=C(NCCSCc1ccccc1)[C@H]1CCCCO1	97570938	YKBYVNQACRURON-CQSZACIVSA-N	279.405	2.605	0	50	CFAA	
O=C1CN(CCCCF)CCN1c1cccc(Cl)c1	91819820	MQKMCUOITIIATM-UHFFFAOYSA-N	284.762	2.738	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCCNc1cccnc1	91616504	SHNZSNKSMADTSK-HNNXBMFYSA-N	295.386	2.730	0	50	CFAA	
Cc1ccc(CN(C)C(=O)[C@@H]2NCCc3ccccc32)cc1	237079669	FMQBGABEHZPRKY-GOSISDBHSA-N	294.398	2.840	0	50	CFAA	
O=C(c1ccnc(Cl)c1)N1C[C@@]2(CCCO2)[C@H]1C1CC1	294936822	RKIPXCGKYMHOLJ-HIFRSBDPSA-N	292.766	2.519	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2nccnc2N(C)C)c1	97797569	JCVWFLIQQYEBFA-NSHDSACASA-N	257.337	2.917	0	50	CFAA	
O=C(NCC[C@@H]1CCCOC1)c1ccc2c(c1)CCC2	529597400	KMOGUGIFOGXESP-ZDUSSCGKSA-N	273.376	2.722	0	50	CFAA	
Cc1csc([C@@H](C)N(C)C[C@H]2CC[C@H](O)CC2)n1	244633184	FYQJTPICKHHAMJ-JHJVBQTASA-N	268.426	2.995	0	50	CFAA	
COC(=O)c1ccc2c(c1C(=O)OC)[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@H]31	254397148	RWBIISHJGDYLBK-XVMOGABASA-N	296.322	2.813	0	50	CFAA	
C[C@H](C(=O)O)n1cc(-c2cccc(-c3ccnn3C)c2)cn1	534675015	XYYGRAFJOZYPDF-LLVKDONJSA-N	296.330	2.596	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@@H](O)CC(C)(C)C2)c(C)c1	297121619	YTDNXDLVXBPRHA-CYBMUJFWSA-N	291.391	2.627	0	50	CFAA	
Cc1ncc(C(=O)N[C@H](c2cccnc2)C(C)C)c(C)n1	299802769	PGFSSXQSRVQMLB-HNNXBMFYSA-N	284.363	2.616	0	50	CFAA	
CCc1nccn1CCC(=O)N[C@@H]1CCc2ccccc21	823557119	CNNIUCMYPNLWAR-OAHLLOKOSA-N	283.375	2.639	0	50	CFAA	
CC(=O)c1cc2c(N3CCN4CCCC[C@@H]4C3)nccc2o1	585134713	HIBFDHYARUQGPD-CYBMUJFWSA-N	299.374	2.705	0	50	CFAA	
COc1ccc(Cl)cc1-n1ncnc1[C@H](C)OC	824258716	UICJILBYAIEHNM-QMMMGPOBSA-N	267.716	2.637	0	50	CFAA	
Cn1cc(Cl)cc1C(=O)N1CCOc2ccccc2C1	584888270	BSSUGENIGZFNQM-UHFFFAOYSA-N	290.750	2.713	0	50	CFAA	
Nc1ncccc1CNCC1(N2CCCCC2)CCCC1	952990739	XYLINDAVOIIYRX-UHFFFAOYSA-N	288.439	2.552	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccc(OC)nc2)c1	85477257	BWVGIOJVFVAUEP-UHFFFAOYSA-N	256.305	2.507	0	50	CFAA	in-vitro
Fc1ccc(N2CCN(CC[C@@H]3CCCCO3)CC2)cc1	170594601	SSOPSCHQKFNTPU-KRWDZBQOSA-N	292.398	2.907	0	50	CFAA	
Cc1ccc2ncc(CNc3cccc(O)c3)n2c1	170604398	SXJLIHBFEPSQQR-UHFFFAOYSA-N	253.305	2.960	0	50	CFAA	
CS[C@H]1CC[C@@H](N(C)C(=O)c2ccccc2N)C1	170681647	AGSCOZJDLSXTFH-MNOVXSKESA-N	264.394	2.625	0	50	CFAA	
COc1ccc2c(NC(=O)c3cccs3)n[nH]c2c1	194815099	DUGIFLSMFKKEHC-UHFFFAOYSA-N	273.317	2.885	0	50	CFAA	
CC(C)=CCOC(=O)c1cnn(C2CCOCC2)c1C	195549681	PMEYDKGFLABSPM-UHFFFAOYSA-N	278.352	2.666	0	50	CFAA	
CN1CC[C@H](c2nc(-c3cnccc3C(F)(F)F)no2)C1	664987342	UGPICVKNAQAAER-QMMMGPOBSA-N	298.268	2.570	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N2C[C@@H]3CCN(C)C[C@@H]3C2)CC(C)(C)C1	585130592	VYLZDIVLFPHSSL-FXUDXRNXSA-N	292.467	2.859	0	50	CFAA	
Cc1cnc(CNC[C@@H](O)c2ccc(Cl)s2)s1	1615571877	DTKJDSIRZYUPQW-MRVPVSSYSA-N	288.825	2.990	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)[C@H]1CC2(CCC2)CO1	1875300958	XPKBPLDPOAGYAO-SNVBAGLBSA-N	266.728	2.633	0	50	CFAA	
CCc1nn(C)c(NC(=O)CCOc2ccccc2)c1C	1506398450	BVGMBSUWFJKHSR-UHFFFAOYSA-N	287.363	2.699	0	50	CFAA	
Cc1cc(NC(=O)Cc2ccncc2)n([C@H](C)C2CC2)n1	1529189553	RHJVLKQDSFWEPB-GFCCVEGCSA-N	284.363	2.739	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1	3196359	PWCDUUXCNJSZRC-UHFFFAOYSA-N	277.345	2.526	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2C2CCCCC2)C1	247248146	YDKCQXBLCJDOID-HZSPNIEDSA-N	279.380	2.526	0	50	CFAA	
O=C(CCc1ccc(Cl)cc1)N1CCC[C@H]1C1(O)CC1	1772806586	HMTPNVLWQNXWEP-AWEZNQCLSA-N	293.794	2.789	0	50	CFAA	
CCCNCC[C@@H]1CCC(=O)N1CCc1cccs1	11782782	DUIYIZNJQRWKJW-ZDUSSCGKSA-N	280.437	2.671	0	50	CFAA	
COC(=O)N1CCN(c2cc(Cl)ccc2C)CC1	13331718	IERITPURIIQGOZ-UHFFFAOYSA-N	268.744	2.537	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCOC3(CCCC3)C2)cc1	158027227	ICPKOCSWMKTVDI-UHFFFAOYSA-N	288.391	2.579	0	50	CFAA	
Cc1ccc2ncc(NC(=O)[C@H]3CCOC3)cc2c1	1857527699	HZRZSQKLTGEVBW-NSHDSACASA-N	256.305	2.518	0	50	CFAA	
CCc1nccc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)n1	1857728624	JQKCMUKHUUDQDZ-QWHCGFSZSA-N	286.379	2.626	0	50	CFAA	
COC(=O)c1oc([C@H](C)N2CCC[C@@H]([C@H](C)O)C2)cc1C	245338749	OHTOEJUPYIGBJZ-RWMBFGLXSA-N	295.379	2.528	0	50	CFAA	
O=C(OCc1ccccc1)c1cc2c(nc1O)CCC2	585145694	HHIZWRJBZJBZGU-UHFFFAOYSA-N	269.300	2.633	0	50	CFAA	
CCO[C@H](C(=O)Nc1nccnc1C1CC1)C1CCCC1	906423539	FPILMOHDVKFACX-AWEZNQCLSA-N	289.379	2.888	0	50	CFAA	
O=C(Nc1nc(-c2cccs2)n[nH]1)[C@H]1CCCSC1	810119066	MKANKPZJKOAFHW-QMMMGPOBSA-N	294.405	2.615	0	50	CFAA	
Cc1ncsc1CN[C@H](C)c1cn2c(n1)CCCC2	888098338	IJLJKIKOFYXIIT-SNVBAGLBSA-N	276.409	2.835	0	50	CFAA	
O=C(NCCc1ccc(C(=O)O)cc1)OCc1ccccc1	40448779	BMIPQGLSIWHHQW-UHFFFAOYSA-N	299.326	2.854	0	50	CFAA	in-vitro
COc1cc2c(cc1-c1ncc3c(n1)CCCC3)OCO2	2100534402	GXQXSAWZULGNJK-UHFFFAOYSA-N	284.315	2.760	0	50	CFAA	
C[C@@H](F)c1ccc(C(=O)N[C@H](C)c2cc[nH]n2)cc1	2325790119	OUKRSULYNQOVMM-NXEZZACHSA-N	261.300	2.931	0	50	CFAA	
CCc1cc(OC)ccc1/C=C/c1cc(C(=O)O)cnn1	2325875681	ZMXXEOABEHWISK-GQCTYLIASA-N	284.315	2.916	0	50	CFAA	
Cn1cnnc1SCC(=O)c1ccc2c(c1)CCCC2	84234	XNLKSMCRYJQXLQ-UHFFFAOYSA-N	287.388	2.669	0	50	CFAA	
C[C@@H]1CCc2c(sc3ncnc(NCCC(=O)O)c23)C1	131686	KFBSKTBCLIXTIJ-MRVPVSSYSA-N	291.376	2.703	0	50	CFAA	
O=C1[C@@H](Cc2ccccc2)NC(=S)N1C1CCCCC1	308388	RJUBLEHXTNLRRP-CQSZACIVSA-N	288.416	2.647	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3	375964	BGWNFDXSFCUDOA-UHFFFAOYSA-N	293.798	2.628	0	50	CFAA	
Cc1nn(CN2CCCC2)c(=S)n1-c1ccccc1	402536	NWZFXPMQJZEHAN-UHFFFAOYSA-N	274.393	2.765	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2ccccc2c1	458536	PXLQWELVNYBRRK-OAHLLOKOSA-N	296.326	2.641	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2cc(C)ccn2)cc1	1219992	MZAVOIQWZCDCMG-UHFFFAOYSA-N	270.332	2.970	0	50	CFAA	
CN1C[C@H]2C[C@@H](N(C)c3nc4ccccc4o3)C[C@H]2CC1=O	2356139915	MJZZTZAUVOOODO-XQQFMLRXSA-N	299.374	2.521	0	50	CFAA	
O=C(NCc1ccco1)c1c(F)c(F)c(F)c(F)c1F	2995958	CAFNREWRMAIUHF-UHFFFAOYSA-N	291.175	2.905	0	50	CFAA	
CCOc1cccc(OCCOCCN2CCCCC2)c1	3003691	SNTUOYMMHSKEAR-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
CSc1ncccc1NC(=O)c1cnc2ccccc2n1	2356163015	PGTVJUOSQFKRCN-UHFFFAOYSA-N	296.355	2.999	0	50	CFAA	
CN1CCC[C@]2(CCCN2Cc2cccc3cc[nH]c23)C1=O	2356165843	QNZDNNIUVLAEPA-SFHVURJKSA-N	297.402	2.755	0	50	CFAA	
Cc1ccc(C(=O)NCC(=O)Nc2cccc(C)c2C)cc1	3552949	ITKOAEMWBYJYIC-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
O=C(C1CCN(Cc2ccccc2F)CC1)N1CCCC1	4552925	KEYQBJRVZLRWNJ-UHFFFAOYSA-N	290.382	2.660	0	50	CFAA	
C[C@@H](O)CNCCOc1ccc2ccccc2c1Cl	4833184	JJVQJJAASQFFJI-LLVKDONJSA-N	279.767	2.842	0	50	CFAA	
Cc1n[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1	6492096	DRUVJVCMHCGKGY-UHFFFAOYSA-N	272.333	2.569	0	50	CFAA	
CCCCNC(=O)N1CCN(c2cccc(C)c2C)CC1	6629021	SBRZMESAXGKRRV-UHFFFAOYSA-N	289.423	2.935	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(CCCOc2ccccc2)C1	6703847	KQDZOGXZCXAFJI-HNNXBMFYSA-N	291.391	2.731	0	50	CFAA	
Cc1nc(N2CCSCC2)ccc1Br	223880478	ZNEPEQOMAKGEKJ-UHFFFAOYSA-N	273.199	2.706	0	50	CFAA	
C[C@H](CC(=O)N1CCCO[C@@H](CF)C1)c1ccc(F)cc1	412453291	RJOHVCMHJXGBLZ-DOMZBBRYSA-N	297.345	2.906	0	50	CFAA	
O=C(O)c1cc(F)c(OCC(F)(F)F)c(F)c1	63003901	MXWUCBHSUUSIDV-UHFFFAOYSA-N	256.126	2.604	0	50	CFAA	
C[C@@H]1CCC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](CC3(C)C)C1=O	101143218	UEOBEAJSRJXKEQ-XPCJQDJLSA-N	250.338	2.579	0	50	CFAA	biogenic
Cc1ccnc(S[C@@H](C)C(=O)NC2CCCCC2)n1	9594898	AALKEUFHTKDITL-NSHDSACASA-N	279.409	2.715	0	50	CFAA	
O=C(CCC(=O)N1C[C@H]2CC[C@H]1C2)c1ccc(F)cc1	101989686	CGAUELJQSIQBLI-FZMZJTMJSA-N	275.323	2.800	0	50	CFAA	
Cn1nc(-c2ccc(Br)cc2)cc1C(=O)O	26420215	KHQBPENCMPTSCW-UHFFFAOYSA-N	281.109	2.548	0	50	CFAA	
Fc1ccccc1CN1CCC[C@@H](NCc2ccccn2)C1	20785493	JUPUGGDFMAQXSE-QGZVFWFLSA-N	299.393	2.975	0	50	CFAA	
Fc1ccc(CN2CCCN(Cc3ccccn3)CC2)cc1	68967167	QWZLITCNGKSBKU-UHFFFAOYSA-N	299.393	2.929	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]2(CCC(=O)C2)C1	306343830	LVAJIFUDNIHRCD-AWEZNQCLSA-N	253.342	2.757	0	50	CFAA	
CC(C)c1nccc(Oc2ccc(-n3cncn3)cc2)n1	150847278	LQUPUFGVPYRAEQ-UHFFFAOYSA-N	281.319	2.973	0	50	CFAA	
c1ccc(-n2ccnc2SCc2cn[nH]c2)cc1	253420775	FLGNQGDKSRATQP-UHFFFAOYSA-N	256.334	2.888	0	50	CFAA	
C[C@H](c1cccc(-c2cnc(C(=O)O)cn2)c1)N1CCCC1	216434158	PAMMUKAHWIOPKM-GFCCVEGCSA-N	297.358	2.999	0	50	CFAA	
CSc1ccccc1CN1CCC[C@@H](c2ncn[nH]2)C1	215321735	DLQSWMANKULAKF-CYBMUJFWSA-N	288.420	2.906	0	50	CFAA	
CCCc1nnc(C(=O)N(C)CCCc2ccccc2)o1	71752400	OPYZCDAGJRKIHO-UHFFFAOYSA-N	287.363	2.727	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](Nc2ncccn2)C1	127729994	NAZNOOVVJYAOFG-VXGBXAGGSA-N	292.383	2.724	0	50	CFAA	
Cn1nccc1[C@H]1OCC[C@@H]1Nc1nc2ccccc2o1	284462106	FBQDTKNGVVURRU-FZMZJTMJSA-N	284.319	2.503	0	50	CFAA	
CC[C@@H]1OC[C@@]2(COC(C)=O)C[C@H]1C(C)=C[C@H]2C	504706739	BPXWTOJCYFGBKR-UNQGMJICSA-N	252.354	2.947	0	50	CFAA	biogenic
COc1ccc([C@@H](C)NCCn2ccnc2)c(C)c1OC	285505108	CWGVSYQKLXROQL-CYBMUJFWSA-N	289.379	2.560	0	50	CFAA	
CCn1ncc(CNC(=O)[C@@H]2CCc3ccccc3C2)c1C	222310735	FTDFQXPIVSJOJN-MRXNPFEDSA-N	297.402	2.633	0	50	CFAA	
O=C(Cc1ccc(Cl)c(F)c1)NC1(C(=O)O)CCCC1	450497768	DDZGXSCMRRZGAJ-UHFFFAOYSA-N	299.729	2.535	0	50	CFAA	
CN1CCN(CCCSc2ncc(C(C)(C)C)o2)CC1	131032363	NAXACHJZQVVXDT-UHFFFAOYSA-N	297.468	2.702	0	50	CFAA	
O=Cc1cc(-c2ccc(Br)cc2)no1	44672053	JVFWCMXKSCOWDI-UHFFFAOYSA-N	252.067	2.917	0	50	CFAA	
COC(=O)[C@H](C)N[C@@H](C)c1nc2ccccc2n1C(C)C	132486249	RDJWTKGIAIYXST-RYUDHWBXSA-N	289.379	2.829	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cc(F)ccc1F	135954208	NBBSMNFWTJSSCN-GYBADROVSA-N	295.285	2.650	0	50	CFAA	
CC(C)=CCN1CCC2(CC1)Nc1ccccc1NC2=O	82134635	PSKJHGWTJISRRH-UHFFFAOYSA-N	285.391	2.851	0	50	CFAA	
Nc1cccc(C(=O)Nc2cnc(-c3ccccc3)nc2)c1	192773463	AUBJZNFANRMRTP-UHFFFAOYSA-N	290.326	2.978	0	50	CFAA	
C[C@H](Oc1cccc(CCOCc2ccccc2)c1)C(N)=O	91706440	ADEUFVTVUQFRBT-AWEZNQCLSA-N	299.370	2.699	0	50	CFAA	
COc1c(C)cc(-c2nc([C@@H]3CCOC3)no2)cc1C	96138267	WYTCHUAHYGVKDR-LLVKDONJSA-N	274.320	2.866	0	50	CFAA	
CCn1ccnc1[C@@H]1CCCN(C(=O)OC(C)C)C1	91896481	BKKPWTPBUUCUPA-GFCCVEGCSA-N	265.357	2.627	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccccc1	239412352	SOXODUANAZANAK-HWKXDMQWSA-N	287.359	2.611	0	50	CFAA	
Brc1ccc2c(c1)-c1nccn1CCO2	95803052	QZWGGYOQEOZRJK-UHFFFAOYSA-N	265.110	2.705	0	50	CFAA	
CN(C)c1ccc(Cc2nc(-c3ccccn3)nn2C)cc1	95510109	TUYDSCATNVFVLZ-UHFFFAOYSA-N	293.374	2.534	0	50	CFAA	
CN[C@]1(c2ccccc2Cl)CCC[C@@H]1C(=O)OC	96027565	OQSFGKKBEFIAOR-RISCZKNCSA-N	267.756	2.728	0	50	CFAA	
C[C@H]1OCCN(C(=O)Nc2ccc3ncsc3c2)[C@@H]1C	180186689	GWWLLRHQYFSTTC-NXEZZACHSA-N	291.376	2.937	0	50	CFAA	
CC(C)c1noc(CN(C)[C@H](/C=C/C(C)(C)C)C(=O)O)n1	95382134	OUEPPVITFRIISZ-WSKFYRRCSA-N	295.383	2.680	0	50	CFAA	
c1ccc(N(C[C@H]2CNCCO2)c2ccccc2)cc1	95918163	GFOOQWJOXNYXEP-QGZVFWFLSA-N	268.360	2.813	0	50	CFAA	
Cc1cc(NC[C@H]2CC(=O)N(C3CC3)C2)nc2ccccc12	828248298	XZZWRGSXIXIEDW-CYBMUJFWSA-N	295.386	2.966	0	50	CFAA	
Nc1cc(Br)cc(Br)c1C=O	498049149	AQACHPDXIQVYSO-UHFFFAOYSA-N	278.931	2.606	0	50	CFAA	
Cn1nncc1CNc1cccc2oc(C(F)(F)F)nc12	585139157	WCXAEPXMPPWPPN-UHFFFAOYSA-N	297.240	2.587	0	50	CFAA	
CCc1nccc(CN2CC[C@@H](Oc3ccccc3)C2)n1	670470869	AAPIELFPRPDZPH-MRXNPFEDSA-N	283.375	2.692	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCOc2ccccc2)n1	952979903	SKPDUGTUDSDHSP-AWEZNQCLSA-N	273.380	2.557	0	50	CFAA	
CC(C)=CCN1CCC[C@H](CNC(=O)c2ccoc2)C1	952961911	OUOPFMCGHIVEMN-CQSZACIVSA-N	276.380	2.688	0	50	CFAA	
CCc1nc(CNc2nc(C(C)C)no2)cs1	272308233	XRLOSRNNEQYSPT-UHFFFAOYSA-N	252.343	2.824	0	50	CFAA	
CC(C)(C)OC(=O)[C@H]1N[C@@H]1c1ccc(Cl)cc1	95644399	LOHPPIKSCADHAL-MNOVXSKESA-N	253.729	2.695	0	50	CFAA	in-vitro
Nc1ccc(Cl)c(F)c1I	95762455	PHRXRQKTLQGGHD-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	in-vitro
CCCCO[C@@H](C)C(=O)N(CC)CCCN(CC)CC	170607636	RNGGPVWSZSCZOG-HNNXBMFYSA-N	286.460	2.772	0	50	CFAA	
O=C(NCc1ccc2c(c1)CCCN2)c1ocnc1C1CC1	638255629	LCBBNOJLOLXQMB-UHFFFAOYSA-N	297.358	2.840	0	50	CFAA	
C[C@H]1CCCN1C(=O)Cc1cnc2ccccc2c1	189959704	NAWPYZLFOWDOMR-LBPRGKRZSA-N	254.333	2.788	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@H]1C(=O)Nc1cc(C2CCCC2)[nH]n1	668883607	BFONLDGLDGUZGH-VXGBXAGGSA-N	299.378	2.543	0	50	CFAA	
CCOc1cccc(CC(=O)N[C@H]2CCCC(F)(F)C2)n1	797942386	DIRPNQMARPZBPK-LBPRGKRZSA-N	298.333	2.717	0	50	CFAA	
O=C(Nc1ccccc1-c1cncc(O)c1)C1CC1	1875243107	QHGRSTJCRHQUPJ-UHFFFAOYSA-N	254.289	2.803	0	50	CFAA	
CCN1CCN(C(=S)c2ccc(SC)cc2)CC1	5059414	BCQWGJAIXZYIBP-UHFFFAOYSA-N	280.462	2.722	0	50	CFAA	
CSCC(=O)N[C@@H]1CCCN(CC2CCCCC2)C1	11844463	IFINZUWZEGHWHL-CQSZACIVSA-N	284.469	2.510	0	50	CFAA	
COc1ccc(C(=O)N2CCO[C@H](CCCC(C)C)C2)o1	12020375	PZDQPLHAUJJPKY-CYBMUJFWSA-N	295.379	2.956	0	50	CFAA	
COC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCC2	13329258	BHKDZHURYZGEOR-UHFFFAOYSA-N	294.376	2.697	0	50	CFAA	
O=c1oc2cc(O)cc(O)c2c(O)c1-c1ccccc1	14811680	RUSXZMPXIYUKLA-UHFFFAOYSA-N	270.240	2.577	0	50	CFAA	
Cc1ccc(C(=O)NCC(=O)Nc2cccc(F)c2)cc1	15414872	GLTHPFKGGZWTDE-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
O=C(O)CCc1nc(-c2ccc(Br)cc2)no1	17087012	LBFLFJKKZLTGOV-UHFFFAOYSA-N	297.108	2.516	0	50	CFAA	
C[C@@H]1C=CC[C@@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@@H]21	18241177	JKYGQEBBBWTAHT-DFAYQTQMSA-N	291.734	2.747	0	50	CFAA	
COc1ccccc1NC(=O)c1n[nH]nc1-c1ccccc1	206650720	WYFKMLMOSBFRNQ-UHFFFAOYSA-N	294.314	2.733	0	50	CFAA	
Oc1nc2cccc(-c3ccc4c(n3)CCC4)c2[nH]1	1857735144	JWLSSAMHFXIAIO-UHFFFAOYSA-N	251.289	2.819	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)CN1CCCCC1	3582656	JZBGIHSCQTWHPQ-UHFFFAOYSA-N	282.771	2.773	0	50	CFAA	
O=C(Nc1cccc(-c2nc[nH]n2)c1)c1cccs1	363354069	YQZDHUCXHVUUIE-UHFFFAOYSA-N	270.317	2.786	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)CC[C@H]1CCOC1	263520915	HDXBTPSJOSFXCF-LBPRGKRZSA-N	291.347	2.757	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2CCC[C@@H]2CN2CCCC2)c1	263901313	XZBHUSSXJKPLBF-CQSZACIVSA-N	290.382	2.835	0	50	CFAA	
Cc1nccc(NC2CCN(c3ccccc3)CC2)n1	266393836	OJZIHBLENQXMJW-UHFFFAOYSA-N	268.364	2.866	0	50	CFAA	
CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12	933827909	YMXKSIYEKWIZNR-UHFFFAOYSA-N	267.712	2.587	0	50	CFAA	
CC(C)(C)OC(=O)NC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2C(=O)O	1857784647	UOFBUYJWOPRFFM-AFJUHWIHSA-N	295.379	2.791	0	50	CFAA	
COC(=O)c1nn(C[C@H]2CC[C@H](F)C2)c(C)c1Cl	1875280996	KLRHRBKKOXZMMN-IUCAKERBSA-N	274.723	2.770	0	50	CFAA	
C[C@]1(C(=O)NCc2ccc3oc(=N)[nH]c3c2)C[C@H]2CC[C@H]1C2	1875274846	NLKJJVNXMNLOEL-ZMNCSTGQSA-N	299.374	2.683	0	50	CFAA	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@@H]2[C@H]3CCCC[C@H]32)C1	1775987404	RWLQTDWPZXYKKT-DMRKSPOLSA-N	298.430	2.704	0	50	CFAA	
CC[C@@H](C)CNC(=O)N(C)Cc1ccc2nsnc2c1	426388135	IBFRMNFXKFNMIG-SNVBAGLBSA-N	292.408	2.879	0	50	CFAA	
CCOc1ccccc1-c1cnn(CC)c1C(=O)O	534672420	GNAMHGSRHROVEA-UHFFFAOYSA-N	260.293	2.667	0	50	CFAA	
COc1cc(Nc2nc(C)ns2)cc(OC)c1	271511782	LSJWLFFDEZRISF-UHFFFAOYSA-N	251.311	2.607	0	50	CFAA	
Nc1cc2c(c(-c3ccc(CO)cc3)c1)OCCCO2	2325773024	KUWUUBRHVMISAG-UHFFFAOYSA-N	271.316	2.589	0	50	CFAA	
O=C(Nc1cccc2nccn12)N[C@@H]1CCC2(CC2)C1	2325799304	KDRXBHQYRYXLSN-LLVKDONJSA-N	270.336	2.789	0	50	CFAA	
O=C(Cc1ccccc1)N1CCc2ccccc2C1	101316	OOGINKZYSDTICN-UHFFFAOYSA-N	251.329	2.814	0	50	CFAA	
CCOc1c(CNCc2ccncc2)cccc1OC	360315	ATLRIMKRZUDCOU-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
CC(C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1	464808	DIFMZRDHCJLARL-UHFFFAOYSA-N	295.382	2.851	0	50	CFAA	
CC(=O)Nc1cc(NC(C)=O)cc(C(F)(F)F)c1	3168048	XHBXOGGFRTXPQJ-UHFFFAOYSA-N	260.215	2.622	0	50	CFAA	
CCOC(=O)C[C@H](N)c1ccc(C)cc1Br	3678306	JWMOLPFKQUZGIE-NSHDSACASA-N	286.169	2.711	0	50	CFAA	
CCc1cccc(NS(=O)(=O)c2cnn(CC)c2C)c1	6698414	BWKZAOORBYLFOR-UHFFFAOYSA-N	293.392	2.575	0	50	CFAA	
CCOc1ccc(CNS(=O)(=O)c2ccccc2)cc1	10448813	RPBRXSSVPSSSLL-UHFFFAOYSA-N	291.372	2.564	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)C(=O)Nc2ccc(F)cc2)n1	8714375	LGTANZKXDVGGAE-SNVBAGLBSA-N	275.327	2.914	0	50	CFAA	
CN(C)NCc1cccc(OCCCN2CCCCC2)c1	67613046	VNXZKELNHYOFBY-UHFFFAOYSA-N	291.439	2.508	0	50	CFAA	
O=Cc1cc(-c2ccc(Br)cc2)on1	20270401	GXLXRMHJLMLRLG-UHFFFAOYSA-N	252.067	2.917	0	50	CFAA	
COc1ccc2nc(CN[C@H](C)CC(C)(C)OC)[nH]c2c1	67847285	FXVJRJICQYZVCG-LLVKDONJSA-N	291.395	2.865	0	50	CFAA	
COc1ccc(CN2CCC[C@@H](O)C2)c2ccccc12	23282019	IUVMYLWLZSPKMT-CQSZACIVSA-N	271.360	2.805	0	50	CFAA	
O[C@@H](c1ccccc1)[C@@H](CN1CCOCC1)c1ccccc1	20791746	MLWIPELGYZQEMS-OALUTQOASA-N	297.398	2.836	0	50	CFAA	
CC1(C)C[C@@H](c2nc(-c3cccc(CO)c3)no2)CCO1	20917350	YHVLMORKYRXIGK-ZDUSSCGKSA-N	288.347	2.902	0	50	CFAA	
O=c1c(Cl)c(Cl)cnn1Cc1ccccc1F	153041	KXXLLZDAGSQFED-UHFFFAOYSA-N	273.094	2.738	0	50	CFAA	
Cc1ccn(Cc2nc3c4c(C)c(C)sc4ncn3n2)n1	2808450	BDCRGZOUQNJZFZ-UHFFFAOYSA-N	298.375	2.509	0	50	CFAA	
Cc1noc(CCCC(=O)N2Cc3ccccc3[C@H]2C)n1	331407596	BMWIQLOOYXLGCP-LLVKDONJSA-N	285.347	2.804	0	50	CFAA	
COc1ccccc1C[C@H]1CCCN1C(=O)c1cc(C)n[nH]1	123614239	ZRYGIRCGSXECPT-CQSZACIVSA-N	299.374	2.574	0	50	CFAA	
Cc1cc(C(=O)N(C)CCC[C@H]2CCCO2)c(C)o1	219204471	FFUSLTYEBCVNIS-ZDUSSCGKSA-N	265.353	2.928	0	50	CFAA	
Cc1nccn1S(=O)(=O)c1ccc(C(C)(C)C)cc1	36636419	HWAFYXAMFITPNG-UHFFFAOYSA-N	278.377	2.726	0	50	CFAA	
Cc1ccc2occ(I)c(=O)c2c1	71773523	CJSHDCWYYXFLMJ-UHFFFAOYSA-N	286.068	2.706	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2CCC(c3cn[nH]c3)CC2)c1	377740608	GTLOLQCVCLYZGJ-UHFFFAOYSA-N	287.338	2.877	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC(C)(C)O[C@@H]3CCC[C@H]32)n1	335464526	XFSDFYXDEXDCJQ-ZIAGYGMSSA-N	291.395	2.636	0	50	CFAA	
CCn1ncnc1CN1CCC[C@H](c2cccc(C)c2)C1	215891067	ORETXOMUBVXIBW-INIZCTEOSA-N	284.407	2.986	0	50	CFAA	
CCc1c(C(=O)N2CCC[C@H]2c2cccnc2)ccn1C	336495580	WOTXQXHWITYSCP-INIZCTEOSA-N	283.375	2.960	0	50	CFAA	
CCOc1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1C	72437041	LNFXVZWZVFJHAK-HUUCEWRRSA-N	291.391	2.769	0	50	CFAA	
CC(C)(C)OC(=O)c1ccc(CCC(=O)O)cc1	138675122	BVRFVGOIELRZBU-UHFFFAOYSA-N	250.294	2.659	0	50	CFAA	
CC[C@H](CO)Nc1c2ccccc2nc2c1c(C)nn2C	43191573	JOVDBQGVUMKMQR-LLVKDONJSA-N	284.363	2.613	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(C(=O)NCc2ccsc2)C1	426724066	YHDCJBSDTCECIU-GFCCVEGCSA-N	293.436	2.516	0	50	CFAA	
CCOC(=O)CSC(=S)c1ccc(OC)cc1	86032167	YZSCQGUNDFCXBR-UHFFFAOYSA-N	270.375	2.667	0	50	CFAA	
CN[C@@H](C)c1nc(-c2ccncc2)nn1-c1ccccc1	96135759	UIPPUZAXEHSGAH-LBPRGKRZSA-N	279.347	2.610	0	50	CFAA	
CCCn1nc(C)nc1-c1ccc(-n2cccn2)cc1	91586197	OODKJYBQJQMVNW-UHFFFAOYSA-N	267.336	2.849	0	50	CFAA	
COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H](C[C@H]4C(C)=O)[C@H]23)cc1	239432815	WNPKGVMNDDEPNI-YNIRGQLTSA-N	285.343	2.659	0	50	CFAA	
NC1CCN(Cc2ccccc2-c2ccco2)CC1	97532813	SUXGOLBLQURMPM-UHFFFAOYSA-N	256.349	2.870	0	50	CFAA	
Cc1n[nH]c(CN(C)[C@H](C)c2ccon2)c1Cl	97578814	LDEPHAGIKWGBRR-MRVPVSSYSA-N	254.721	2.553	0	50	CFAA	
COCCC(=O)N1CC[C@H](c2ccccc2Cl)C1	244872753	WDTRAIYFUZZNKC-NSHDSACASA-N	267.756	2.692	0	50	CFAA	
O=C(Nc1cccc2c1OCO2)c1cccnc1C1CC1	544061833	MMLZNFQNQIQUTD-UHFFFAOYSA-N	282.299	2.940	0	50	CFAA	
NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1	299775732	IDFVBBMPPYQHHI-HNNXBMFYSA-N	274.389	2.643	0	50	CFAA	
FC(F)(F)Cn1ncnc1[C@H]1CCc2ccccc21	825691912	QZEMFZJKGDWNSY-NSHDSACASA-N	267.254	2.919	0	50	CFAA	
O=C(NC[C@H]1CCCN(Cc2ccoc2)C1)c1ccco1	828188872	IIJCXAVESLMCEM-CYBMUJFWSA-N	288.347	2.515	0	50	CFAA	
CCOCC(C)(C)NC(=O)N(C)Cc1cc(C2CC2)on1	584895486	QLDNHBWOAZILBX-UHFFFAOYSA-N	295.383	2.509	0	50	CFAA	
Clc1ccncc1CN1CCC(Cn2ccnc2)CC1	670452730	LVOSKFWOOROPQG-UHFFFAOYSA-N	290.798	2.844	0	50	CFAA	
CC(C)C(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[C@@H](C)C2)C1	685944889	IJMVIPRBBSNNLW-ILXRZTDVSA-N	294.439	2.576	0	50	CFAA	
Fc1ccc(-c2noc(CC3CSC3)n2)cc1	864234429	VMFZOKPQSCDKFF-UHFFFAOYSA-N	250.298	2.781	0	50	CFAA	
Cc1ccccc1-n1cc(CN(C)Cc2cncnc2)cn1	952966228	CZERAFFGMKFDLW-UHFFFAOYSA-N	293.374	2.603	0	50	CFAA	
Cc1c[nH]cc1C(=O)N[C@H]1CCc2c(F)cccc21	170591957	MHNJXSQMDTXDCR-AWEZNQCLSA-N	258.296	2.880	0	50	CFAA	
CN([C@@H](CC(N)=O)c1ccccc1)[C@H]1C=CCCC1	280246318	BFOLBTPTFZXOJN-GJZGRUSLSA-N	258.365	2.644	0	50	CFAA	
CCC1(C(=O)NCc2nc3cccnc3[nH]2)CCCC1	194245339	LDTYLQVAAOKCDK-UHFFFAOYSA-N	272.352	2.545	0	50	CFAA	
CCc1ccc(CNCc2cnc3n2CCCC3)o1	585081303	WTUMEPAAAPIRKH-UHFFFAOYSA-N	259.353	2.665	0	50	CFAA	
Fc1c[nH]ccc1=NCCOc1cccc2cccnc12	1529180623	FSQQWKBGBBQCPD-UHFFFAOYSA-N	283.306	2.682	0	50	CFAA	
COC(=O)c1c(NC(=O)C2CC2)sc(C)c1C	473295	NYKQQMJPRHXTME-UHFFFAOYSA-N	253.323	2.500	0	50	CFAA	
Cc1ncc(Cl)c(NCc2noc(CC(C)C)n2)n1	1704307628	CUUFIUKMTPBZNU-UHFFFAOYSA-N	281.747	2.632	0	50	CFAA	
Cc1cc(C)nc(NCc2ccc3nc[nH]c3c2)n1	1612607014	KHWOZRBRFFZITC-UHFFFAOYSA-N	253.309	2.582	0	50	CFAA	
Cc1ncc(Cl)c(NCCC[C@H]2CCOC2)n1	1704337108	VONVPGXTRNEVOD-JTQLQIEISA-N	255.749	2.667	0	50	CFAA	
CCCSCc1nnc2sc(-c3ccccn3)nn12	1776110984	FMMPAZUDPZXCNP-UHFFFAOYSA-N	291.405	2.891	0	50	CFAA	
Cc1c(CNC(=O)[C@@H]2CC3CCN2CC3)oc2ccccc12	1775979798	YXFYLDOJZFCUOU-HNNXBMFYSA-N	298.386	2.842	0	50	CFAA	
CN(Cc1nc2ccccc2s1)Cc1nccn1C	248117146	LXIKTLFYJSCIPR-UHFFFAOYSA-N	272.377	2.662	0	50	CFAA	
CCCSc1nc(O)c(CC)c(=O)n1[C@@H](C)CC	15919725	BKSVBBOOWFNSIG-VIFPVBQESA-N	270.398	2.984	0	50	CFAA	
Cc1nc(N(C)CCC[C@H]2CCCO2)c2[nH]ccc2n1	1857702130	ATWHZKLXKXXGPN-LBPRGKRZSA-N	274.368	2.662	0	50	CFAA	
COC(=O)[C@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1C	408777	HHVXLRZOLIPELA-NSHDSACASA-N	290.315	2.659	0	50	CFAA	biogenic
Cc1n[nH]c(C)c1NC(=O)C[C@H]1CCOc2ccccc21	117757942	BQELTCQWMUKAPX-GFCCVEGCSA-N	285.347	2.921	0	50	CFAA	
Cc1ccc(CCC(=O)Nc2ccc(C(N)=O)cc2)cc1	10334815	PKBUJYIQODAECN-UHFFFAOYSA-N	282.343	2.665	0	50	CFAA	
CC[C@@](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)(C(=O)O)c1ccccc1	262271465	IKFQJPVBFPELIA-ATZCPQFDSA-N	299.370	2.705	0	50	CFAA	
O=C(O)c1cccc(CC(=O)N2CCC[C@@H]2c2ccco2)c1	262270741	YAMPYCBMZNSFQZ-CQSZACIVSA-N	299.326	2.884	0	50	CFAA	
CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1	33980648	XFJIYNUISLDNLP-UHFFFAOYSA-N	297.358	2.505	0	50	CFAA	investigational
CC(C)(C)OC(=O)[C@H](c1nc([C@H]2CCCO2)no1)C1CC1	952847858	ORNXLRHCOOHUSA-MNOVXSKESA-N	294.351	2.756	0	50	CFAA	
CNC(=O)c1cccc(CN[C@@H](C)c2ccncc2C)c1	1875285138	DFQIVESXHUHKQU-ZDUSSCGKSA-N	283.375	2.600	0	50	CFAA	
O=C(NCC1[C@@H]2CC[C@@H]12)c1cc2c(cc1O)CCCC2	1875308040	QNCQRDPFVHNGJA-CHWSQXEVSA-N	271.360	2.657	0	50	CFAA	
O=C(NCCF)c1cc2c(Cl)cc(F)cc2[nH]1	1875344899	OPINCDDZDMJYLW-UHFFFAOYSA-N	258.655	2.660	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C12CCCC2	1775956594	PIRUQNFDHSMATK-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
c1ccc(CCN[C@@H]2CCc3ccccc3C2)nc1	23280154	GZYKCVCEAJAHJC-QGZVFWFLSA-N	252.361	2.771	0	50	CFAA	
O=C(c1ccc(Cl)cc1O)N1CCOC2(CCCC2)C1	150956457	AHOGWQHWFXVWJY-UHFFFAOYSA-N	295.766	2.831	0	50	CFAA	
Cc1cc(CN2CCC[C@@H]2c2cccnc2)nc(C)n1	660138723	YLVMCWRZSDKHOK-MRXNPFEDSA-N	268.364	2.826	0	50	CFAA	
COc1ccc(NC(=O)Cc2ccccc2)cc1OC	299758	DJLKJMRCOASVMD-UHFFFAOYSA-N	271.316	2.885	0	50	CFAA	
CCN(CC)c1ncnc2sc(C(=O)O)c(C)c12	109803	UCGONRVSATZMMN-UHFFFAOYSA-N	265.338	2.544	0	50	CFAA	
OC1CCN(Cc2cccc(Cl)c2Cl)CC1	199255	NDZGUYPUCKQBJQ-UHFFFAOYSA-N	260.164	2.950	0	50	CFAA	
O=C(c1cccc(F)c1)N1CCN(C2CCCCC2)CC1	285072	SWDVSOBUALJQTB-UHFFFAOYSA-N	290.382	2.916	0	50	CFAA	
COc1ccc(C)cc1NC(=O)OC[C@H]1CCCO1	401756	IIAISIDDVYMBNK-LLVKDONJSA-N	265.309	2.731	0	50	CFAA	
COc1ccc(C)cc1NC(=O)NCc1ccco1	610106	TXJWOBZXTCQIGK-UHFFFAOYSA-N	260.293	2.918	0	50	CFAA	
COc1ccccc1-c1nc2ccccn2c1C=O	1527036	BNZXWEJQRXRXSZ-UHFFFAOYSA-N	252.273	2.822	0	50	CFAA	
Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@@H]21)OCO4	1620282	HUKSJTUUSUGIDC-BZNIZROVSA-N	284.267	2.731	0	50	CFAA	endogenous,in-man
COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)C2=O	1830597	HFNRQHVXNSKOKA-QMMMGPOBSA-N	259.305	2.510	0	50	CFAA	biogenic
Cc1cc(C(C)(C)C)ccc1OCCCNCCO	3002262	GCIVFWQLZNANSI-UHFFFAOYSA-N	265.397	2.643	0	50	CFAA	
Cc1cccc(F)c1C(=O)N[C@H]1CC[C@@H](C(=O)O)CC1	2356163700	NZVPSGNJNAOVTI-PHIMTYICSA-N	279.311	2.507	0	50	CFAA	
CCN(CC)C(=O)c1cccc(-c2cnc3cnccn23)c1	2356170776	KJHVQYYYIKUTBL-UHFFFAOYSA-N	294.358	2.878	0	50	CFAA	
Cc1ccc([C@H]2N=C(N)Nc3nc4ccccc4n32)cc1	4149138	ANUPZHOTTNGHAV-AWEZNQCLSA-N	277.331	2.632	0	50	CFAA	
COCCn1c(-c2ccccc2)cc(C(=O)O)c1C	4671543	XFCNEQNRRMLHDW-UHFFFAOYSA-N	259.305	2.808	0	50	CFAA	
CCN(Cc1noc(CC(C)C)n1)C(=O)[C@@H]1CC=CCC1	55107458	MZTZGUQMEQBKNN-CYBMUJFWSA-N	291.395	2.973	0	50	CFAA	
Cc1ccc(CN2CC[C@@H](CNC(=O)CC3CC3)C2)cc1	67869286	FSMFOWGININOGH-KRWDZBQOSA-N	286.419	2.733	0	50	CFAA	
COc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1	26507365	SQOSDXPAGALULE-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
C[C@H](c1ccccc1)c1nccn1CCCN1CCOCC1	67675771	COQUHJNKCXDLGY-MRXNPFEDSA-N	299.418	2.757	0	50	CFAA	
COc1ncccc1-c1ccc2sc(N)nc2c1	67852102	ATXRQFDGXRZEPL-UHFFFAOYSA-N	257.318	2.949	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCN3CCCC[C@@H]23)c(C)s1	229385427	VFIWHWWVHRJLBL-KBPBESRZSA-N	278.421	2.722	0	50	CFAA	
COc1ccccc1-c1nc(-c2ncoc2C)no1	351013968	LONDLMTXVMNIIM-UHFFFAOYSA-N	257.249	2.709	0	50	CFAA	
C[C@](O)(CNCCc1cccc2cccnc12)C(F)(F)F	313839135	ANQMVDXMNOESMW-AWEZNQCLSA-N	298.308	2.680	0	50	CFAA	
CC(C)Cc1n[nH]c([C@H](C)n2ccnc2C(C)C)n1	65366210	KYXSYNBAHUPTAW-NSHDSACASA-N	261.373	2.932	0	50	CFAA	
CCn1cc(CNC(=O)c2cccc(Cl)c2)c(C)n1	370970	PXVJWTCPDWKUHN-UHFFFAOYSA-N	277.755	2.795	0	50	CFAA	
C/C=C/c1ccc(OCCOCCN(C)C)c(OC)c1	2824790	PVGIYNDARYXLPP-AATRIKPKSA-N	279.380	2.685	0	50	CFAA	
CC(C)c1nnc2ccc(NC3CCCCC3)nn12	32093302	OHEDCBZHIXXGPZ-UHFFFAOYSA-N	259.357	2.992	0	50	CFAA	
Cc1ccc(C(=O)N(C)CCCN2CCCCCC2)n1C	215000233	ZKLVXTFGUOIEJM-UHFFFAOYSA-N	291.439	2.672	0	50	CFAA	
Cc1ncc(CN(C)Cc2cnn(-c3ccccc3)c2)n1C	72146337	NFEUJQKQASAUEX-UHFFFAOYSA-N	295.390	2.546	0	50	CFAA	
COC(=O)c1ccc2c(c1)ncn2Cc1ccccc1	75935603	WUPVMGHYFHRSTG-UHFFFAOYSA-N	266.300	2.871	0	50	CFAA	
CC(C)(C)SCCSc1ncnc2[nH]cnc12	241588406	PCXZVWJZRRTFEM-UHFFFAOYSA-N	268.411	2.977	0	50	CFAA	
CCN[C@](C)(CO)Cc1ccc(Cl)c(Cl)c1	34196732	ALFKVDDNYUNAFZ-LBPRGKRZSA-N	262.180	2.896	0	50	CFAA	
Cc1cc(C(=O)O)c2cc(-c3cc[nH]n3)ccc2n1	32508967	FYLHZBFDMKWQSB-UHFFFAOYSA-N	253.261	2.632	0	50	CFAA	
Nc1cccc(Br)c1I	34413938	KFMJFTWHEJEMRH-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	
c1ccc2[nH]c(CN3CCC[C@H](OCC4CC4)C3)nc2c1	494701926	HYNWLKVSQZFOID-AWEZNQCLSA-N	285.391	2.954	0	50	CFAA	
Fc1cccnc1N1CCC[C@@H]1[C@@H]1CCCOC1	335378407	QYOCEBQIWDQJNT-DGCLKSJQSA-N	250.317	2.616	0	50	CFAA	
Cc1nc(CN2CC[C@]3(CCCO3)CCC2=O)sc1C	71770847	VPEKGGGNEIRWTO-HNNXBMFYSA-N	294.420	2.822	0	50	CFAA	
Cc1csc(N2CC[C@H](n3nc(C)cc3C)C2)n1	77457193	JZVNXWAXIQNELW-LBPRGKRZSA-N	262.382	2.716	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc21	262125985	KZOKVHSKIFWPMS-TUUVXOQKSA-N	299.370	2.571	0	50	CFAA	
CC(C)COc1ccccc1-c1cccc(C(N)=O)n1	216523787	HFOXPJHCHBTWIJ-UHFFFAOYSA-N	270.332	2.882	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)C2CCCC2)cc1F	263270015	VVZVOTVTXOZBNZ-UHFFFAOYSA-N	265.284	2.582	0	50	CFAA	
O=C(N[C@H](C1CC1)C(F)(F)F)c1noc2c1CCCC2	288558442	KOEKZHNBDPKWJZ-LLVKDONJSA-N	288.269	2.624	0	50	CFAA	
O=C(NC[C@@H]1CCCC(F)(F)C1)c1cc(F)c[nH]1	294796953	VQLLZIQRHJQJKY-MRVPVSSYSA-N	260.259	2.709	0	50	CFAA	
CC(C)c1ncncc1C(=O)N1CC(C)(C)[C@H]1C1CC1	291923389	NMPYURPDNATJIV-CQSZACIVSA-N	273.380	2.861	0	50	CFAA	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2	239235635	WJVZCOZZIHPGQI-WMHQRMGPSA-N	281.355	2.711	0	50	CFAA	
COc1ccc(-c2nnc(NCc3cccn3C)o2)cc1	161902400	ZNEOZABILUUWKK-UHFFFAOYSA-N	284.319	2.696	0	50	CFAA	
Cn1cc(-c2noc(C3CCC3)n2)c(C(F)(F)F)n1	293137788	WKGTZVZCUJJVPA-UHFFFAOYSA-N	272.230	2.756	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1Cc1cncs1	95380883	SNTUVXULYUYCIC-UHFFFAOYSA-N	256.330	2.815	0	50	CFAA	
CC1=C(c2ccccc2)[C@H]1C(=O)NCCCn1cc(C)cn1	244866399	VVLZULOJQUXDFZ-KRWDZBQOSA-N	295.386	2.801	0	50	CFAA	
CCC(=O)N1N=C2[C@@H]([C@@H](C)N(C)C[C@H]2C)[C@@H]1c1ccco1	245232371	URLGZASRDBGECB-JDOCFBBISA-N	289.379	2.515	0	50	CFAA	
CCOC1CC2(CCN(Cc3ccncc3C)C2)C1	295980177	JKJGDMQPMQCWGB-UHFFFAOYSA-N	260.381	2.781	0	50	CFAA	
O=C(c1cccc(O)c1)N1CC[C@@H](Nc2ccccc2)C1	182324488	AQNNYEQBNDTINQ-OAHLLOKOSA-N	282.343	2.719	0	50	CFAA	
CC(C)NC(=O)c1ccc(NC(=O)c2ccco2)cc1	14553752	OOPZWMCUKGINST-UHFFFAOYSA-N	272.304	2.670	0	50	CFAA	
Cc1cnc([C@@H](C)N2CCC[C@@H](c3cc[nH]n3)C2)o1	678461011	IEHKRAHSSHKJHF-VXGBXAGGSA-N	260.341	2.647	0	50	CFAA	
OCC[C@@H](CN[C@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1	888098961	RZDXOOJZIKRJHG-ORQFMDKSSA-N	257.377	2.707	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)N2CCOc3ccccc3C2)n1	952975844	UEIXIHZSJYKVEN-HNNXBMFYSA-N	285.391	2.783	0	50	CFAA	
Cc1ccc(C(=O)NC(C)C)cc1NC(=O)c1ccc[nH]1	952974182	SYAPFUHNAIADPI-UHFFFAOYSA-N	285.347	2.714	0	50	CFAA	
CCCCO[C@H](C)C(=O)N[C@@H](C)[C@@H](O)c1ccc(F)cc1	222129268	KBEFCFSCJOYYLX-YWPYICTPSA-N	297.370	2.569	0	50	CFAA	
CC(C)Oc1ccc(-c2cn(C)nc2C(=O)O)cc1	84135762	POSCLLLCXXDCSP-UHFFFAOYSA-N	260.293	2.573	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CC(=O)O)CC1	100004950	IHXBNSUFUFFBRL-MGCOHNPYSA-N	257.330	2.545	0	50	CFAA	in-vitro
CCc1cnccc1[C@H](C)NC(=O)c1ccc(O)cc1O	408513943	ZQXGJCSUCVHUGB-JTQLQIEISA-N	286.331	2.546	0	50	CFAA	
COc1ccc(CNC(=O)[C@@H]2CCCO[C@H]2C)cc1Cl	189509348	LQMCFXVEFNTQJD-CMPLNLGQSA-N	297.782	2.780	0	50	CFAA	
CCC[C@@]1(CO)CCN(Cc2ccc(C(=O)O)cc2F)C1	563455839	QQPPAAGULPLMOW-MRXNPFEDSA-N	295.354	2.508	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](O)CC(C)(C)C1)C(C)(C)C	585087003	VSJGQTHOUWFQKY-CNELAYHGSA-N	267.413	2.988	0	50	CFAA	
O=C(c1cccc2cc(O)ccc12)N1[C@H]2CC[C@H]1CC(O)C2	585130948	GUBXIPCHWGXWSV-STQMWFEESA-N	297.354	2.673	0	50	CFAA	
CC(C)Cc1nnc(NS(=O)(=O)c2ccccc2)s1	73935	LOYCEWYIPBGSKQ-UHFFFAOYSA-N	297.405	2.537	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC[C@@H]1CCCO1	133409	TYGRIAGJNRUJDF-YPMHNXCESA-N	297.782	2.711	0	50	CFAA	
Cc1ccc(CN2CCN(c3ccccc3)CC2)o1	277685	JGCJCWBFGQNKSG-UHFFFAOYSA-N	256.349	2.910	0	50	CFAA	
CC(C)Sc1nnc(NC(=O)c2ccncc2)s1	1506424241	JYBNYFJEBSSGEC-UHFFFAOYSA-N	280.378	2.686	0	50	CFAA	
C[C@H](CC(=O)N[C@H]1CC[C@@H](C(=O)O)C1)c1ccccc1	222175802	HNVAKADOONMUGD-BNOWGMLFSA-N	275.348	2.550	0	50	CFAA	
Cc1cccc(NC(=O)c2ccc(Br)o2)n1	1507351	NOPFFSSNCPZVMW-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
Cc1cc(C(=O)N(C)CCO)sc1-c1ccc(F)cc1	131778020	UVZJNPYTFIOEPN-UHFFFAOYSA-N	293.363	2.927	0	50	CFAA	
Cn1cccc1CN[C@@H]1CCOc2ccc(F)cc21	237881718	PTDCXYNGSJAKEH-CQSZACIVSA-N	260.312	2.778	0	50	CFAA	
COc1ccc(CN2CCC[C@H]2C2(O)CC2)c(OC)c1C	1772806275	AZAGDXLCBCWRIS-HNNXBMFYSA-N	291.391	2.502	0	50	CFAA	
CCCOC(=O)CCCCSc1ncnc2nc[nH]c12	5349488	PQRNFIZLTHPBES-UHFFFAOYSA-N	294.380	2.569	0	50	CFAA	
CC[C@H](C(=O)Nc1ccccc1C)n1c(C)cc(C)nc1=O	11903276	NRIAVXFOIGUGDN-OAHLLOKOSA-N	299.374	2.758	0	50	CFAA	
O=C(Cc1ccc(F)cc1)NCc1ccc(F)cc1	13135409	SFWAZXSJSCZYBR-UHFFFAOYSA-N	261.271	2.824	0	50	CFAA	
CCCCN1C(=O)C2(OCCCO2)c2cccc(C)c21	15951948	MYIXIHLIMLYJOL-UHFFFAOYSA-N	275.348	2.731	0	50	CFAA	
CC1=C[C@H](C)[C@H](C(=O)O)[C@@H](C(=O)Nc2ccccc2)C1	169686037	UQLNUTIWPXTVGO-UBHSHLNASA-N	273.332	2.928	0	50	CFAA	
Cc1ccncc1CNC(=O)NC[C@@H]1C[C@H]1c1ccccc1	652802101	UZTUVBMGKRGBJE-RDJZCZTQSA-N	295.386	2.993	0	50	CFAA	
Cc1cc(CNC(=O)[C@H]2CCCC2(C)C)oc1C(=O)O	910302207	MEQJKJYBYOMFNH-LLVKDONJSA-N	279.336	2.729	0	50	CFAA	
C=CC(=O)N1CCC[C@H](c2nc(C)c(C)s2)C1	848979034	IVUSJWYKTIIZNM-NSHDSACASA-N	250.367	2.652	0	50	CFAA	
CC(C)[C@@H]1COC(c2ccc(C(F)(F)F)cn2)=N1	1857524214	ILENSZIBAAQNCZ-JTQLQIEISA-N	258.243	2.902	0	50	CFAA	
Clc1ccc(OCc2noc([C@@H]3CCCO3)n2)cn1	864096861	LOFZUAAEXXBFNI-VIFPVBQESA-N	281.699	2.549	0	50	CFAA	
CSc1ccccc1C[C@H](C)NC(=O)/C=C/CN(C)C	1875377010	PQDKMBLNFSXWLU-RSPDNQDQSA-N	292.448	2.574	0	50	CFAA	
c1cc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2cn1	1875381431	UXZOOMNVDZNEDZ-YJBOKZPZSA-N	254.333	2.708	0	50	CFAA	
Nc1cc(N2CCO[C@H](c3ccccc3)C2)c(Cl)cn1	891683909	MBQDNTUYOUOWEI-AWEZNQCLSA-N	289.766	2.895	0	50	CFAA	
CCn1nccc1CN1CCC[C@H]1c1cccnc1	348907578	XLLQXNPTCBKDEG-HNNXBMFYSA-N	256.353	2.635	0	50	CFAA	
C(CNC1CSCCSC1)COC1CCCC1	534583226	FZOFZCYQERFDMC-UHFFFAOYSA-N	275.483	2.774	0	50	CFAA	
Fc1c[nH]ccc1=NCCCOC1CCCCC1	584899605	LEAISENUUPGYPW-UHFFFAOYSA-N	252.333	2.794	0	50	CFAA	
O=C(O)[C@H]1C[C@]12CCCN(Cc1cc3cccnc3o1)C2	2325787115	BXZSLQIWXFQIQO-CJNGLKHVSA-N	286.331	2.515	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)cc1	548911	SKAXAMCEFUXCJM-UHFFFAOYSA-N	284.237	2.957	0	50	CFAA	
Cc1ccc(-c2c(C)sc3nc(C)n(N)c(=O)c23)cc1	2558374	PUIJVCFPPSNXQA-UHFFFAOYSA-N	285.372	2.764	0	50	CFAA	
Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2	2569743	HEFRPWRJTGLSSV-UHFFFAOYSA-N	285.734	2.712	0	50	CFAA	endogenous,in-man
Cc1n[nH]c(C)c1-c1cnc2c(OC(C)C)nccn12	2356144937	SOIYVZHGYKZPAT-UHFFFAOYSA-N	271.324	2.523	0	50	CFAA	
CC(C)[C@@H](C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O	4017442	XDIYHWBDLQWVEA-AWEZNQCLSA-N	297.310	2.545	0	50	CFAA	
C[C@@H](Cc1ccccc1F)N1CCCC[C@@H]1CO	4021279	BRNHCAQZRAUXMI-GXTWGEPZSA-N	251.345	2.604	0	50	CFAA	
CCOC(=O)c1cn2cc(Cl)cc(Cl)c2n1	480121	QPDWMYCWZHTXNP-UHFFFAOYSA-N	259.092	2.818	0	50	CFAA	
C[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCO1	4196706	ZNUZYZSVTTYSEW-INRQWTSDSA-N	292.423	2.822	0	50	CFAA	
Cc1nnc(NC(=O)CCCOc2ccccc2)s1	4696154	SIMMUQMQHVBTMD-UHFFFAOYSA-N	277.349	2.644	0	50	CFAA	
Cc1cccc(Nc2nc(N)nc(C(F)(F)F)n2)c1	4737047	PSJUFGUZVGGWMJ-UHFFFAOYSA-N	269.230	2.525	0	50	CFAA	
CC(C)(C)C(=O)NC(=S)N1CCCc2ccccc21	4810881	RTSOYWPNQGQLQE-UHFFFAOYSA-N	276.405	2.886	0	50	CFAA	
Cc1ccc(CNCc2ccc(C(=O)O)cc2)cc1	8550092	PLDLRIRHEYJSAV-UHFFFAOYSA-N	255.317	2.983	0	50	CFAA	
Cc1ccccc1CSCCN[C@H]1CCCNC1	67817393	LZLYOICKMKAPCO-HNNXBMFYSA-N	264.438	2.570	0	50	CFAA	
COc1cc(N[C@@H](C)c2nc3ccccc3[nH]2)ncn1	67964911	XHHPKEORGLJDTN-VIFPVBQESA-N	269.308	2.535	0	50	CFAA	
FC(F)(F)[C@@H]1CCC[C@@H](N[C@H]2CCc3[nH]ncc3C2)C1	249260118	HNPUGYICPKCVMH-UTUOFQBUSA-N	287.329	2.978	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H](C(=O)Nc1nc(C)ccc1O)O2	357158626	IALLRGIJEHHMBS-HNNXBMFYSA-N	298.342	2.736	0	50	CFAA	
CC(=O)c1cccc(-n2cnnc2[C@H](O)c2ccccc2)c1	67541668	VAKVYQBYRGSHTF-MRXNPFEDSA-N	293.326	2.552	0	50	CFAA	
CC[C@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)c1ncc[nH]1	140549211	NHRWXTNJVINKII-ZETCQYMHSA-N	287.150	2.926	0	50	CFAA	
CCOc1ccc(-c2ccc(C(N)=O)cc2)cc1CNC	67770577	YPNMGVKDSWQXFO-UHFFFAOYSA-N	284.359	2.571	0	50	CFAA	
Cc1cc(C(=O)N2CCCCC[C@@H]2CO)c2ccccc2n1	317299455	GZKDELRHSRFBCD-CQSZACIVSA-N	298.386	2.920	0	50	CFAA	
Cc1cnccc1NC(=O)N[C@H](C)Cc1c(C)noc1C	121523059	DQUUGKHMZSPZSY-SNVBAGLBSA-N	288.351	2.748	0	50	CFAA	
CCC(C)(C)NC(=O)c1ccc(Br)o1	376611	UWWFAFKECXRNIY-UHFFFAOYSA-N	260.131	2.961	0	50	CFAA	
O=C(NC1CCCCC1)c1ccc(Cn2ccnc2)cc1	38832575	XEHXRBVUACBLGB-UHFFFAOYSA-N	283.375	2.994	0	50	CFAA	
Cn1ccc2c(-c3cc(N4CCCC4)cnn3)ccnc21	77354945	HCVZPNRWWXNQDH-UHFFFAOYSA-N	279.347	2.631	0	50	CFAA	
CCOC(=O)[C@@]1(Cc2ccccc2)CC(C)(C)OC1=O	33359748	XCVYQYVEDXHTAZ-MRXNPFEDSA-N	276.332	2.504	0	50	CFAA	
CN(C(=O)Cc1ccc(Cl)cc1F)[C@@H]1CCCC[C@@H]1O	72116140	VPHQXTHFSMJJRJ-KGLIPLIRSA-N	299.773	2.784	0	50	CFAA	
COCC1(NC(=O)c2ccc3nc(C)oc3c2)CCCC1	215471705	DBEWNZNPSBOXKT-UHFFFAOYSA-N	288.347	2.825	0	50	CFAA	
O=C(Cc1cccc(F)c1)N[C@H]1[C@@H]2c3ccccc3C[C@H]21	127168727	FVZCKRIEDMIMKB-KBAYOESNSA-N	281.330	2.823	0	50	CFAA	
CN(CCn1cccn1)Cc1ccc([C@H]2CCCO2)s1	215734660	NAPUUPZNNRYNFD-CQSZACIVSA-N	291.420	2.928	0	50	CFAA	
C[C@@H](NCc1ncn(C)n1)c1ccc(OC(C)(C)C)cc1	157298019	RWESFSOGAVQSOC-GFCCVEGCSA-N	288.395	2.843	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCN2C(=O)C2CC=CC2)C1	374165123	XYTCIQBLQZQLFZ-MIGQKNRLSA-N	277.408	2.741	0	50	CFAA	
CC(C)c1nn(C)cc1CN(C)[C@@H]1Cc2ccccc2[C@H]1O	242305043	YUGWOWQRQMPQTR-SJLPKXTDSA-N	299.418	2.634	0	50	CFAA	
CC1(C)CN(C(=O)N2CCOCC2)C[C@H]1c1ccccc1	135160380	BFVTUQYINYIEET-HNNXBMFYSA-N	288.391	2.564	0	50	CFAA	
Fc1ccc(CCc2nc([C@H]3CCOC3)no2)cc1F	96139786	GAEOVVVXPPBYES-JTQLQIEISA-N	280.274	2.637	0	50	CFAA	
Cc1cc(C)c(CC(=O)Nc2cc(C)nn2C)c(C)c1	179779336	GUDUOYZHVVQIKY-UHFFFAOYSA-N	271.364	2.835	0	50	CFAA	
Cc1csc(CCCNC(=O)c2ccn(C(C)C)n2)n1	426667179	YLOLXBBDHGTOAO-UHFFFAOYSA-N	292.408	2.592	0	50	CFAA	
CSCCCN1CCC[C@@](CC2CC2)(C(=O)O)C1	91486818	FHWHMJLDXIMMGH-AWEZNQCLSA-N	271.426	2.706	0	50	CFAA	
CC(Cl)(Cl)C(=O)N1CC[C@H](Nc2ccccc2)C1	180252536	RJCOJUSMVPZFBU-NSHDSACASA-N	287.190	2.893	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(CC2(CO)CCC2)C1	91476197	COIKBZULARSOSU-KRWDZBQOSA-N	287.403	2.729	0	50	CFAA	
COc1cc(Br)c(C(F)(F)F)cn1	238447193	LEKZXOJPIYARMF-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
O=C(c1ccc2nccn2c1)N1CCC[C@H]1c1nccs1	252481642	CPVIBBCISAWIAV-LBPRGKRZSA-N	298.371	2.768	0	50	CFAA	
C[C@H](Cn1ccnc1)NCC1(N(C)C)CCCCCC1	534586309	WLBWUGALCCGEIP-OAHLLOKOSA-N	278.444	2.516	0	50	CFAA	
COC[C@@H]1CCCN1C[C@H]1CCCN1Cc1ccccc1	299791301	CVNICRBBOSZMDF-MSOLQXFVSA-N	288.435	2.762	0	50	CFAA	
C[C@@H](CC(F)(F)F)N1CCOc2ccc(CO)cc2C1	828827027	OARJIKNJUBEAOD-JTQLQIEISA-N	289.297	2.714	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Cl)o2)C[C@]1(O)C1CCC1	1565508806	JNKRJXJWNZOJHB-LKFCYVNXSA-N	283.755	2.556	0	50	CFAA	
CCCCO[C@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccc(F)cc1	222129380	KBEFCFSCJOYYLX-LALPHHSUSA-N	297.370	2.569	0	50	CFAA	
CC(C)OCCCC(=O)Nc1ncc(Cl)s1	170594277	SFSQZWACUUEMJT-UHFFFAOYSA-N	262.762	2.940	0	50	CFAA	
O=C(O)c1occc1-c1cccc(CO[C@H]2CCOC2)c1	577768485	DXACUMPUOXJHMD-ZDUSSCGKSA-N	288.299	2.950	0	50	CFAA	
CN(C)C(=O)c1cccc(Nc2ncc(Cl)cn2)c1	1857530136	OFJYFXYETZBMJR-UHFFFAOYSA-N	276.727	2.575	0	50	CFAA	
Cc1nc[nH]c1CN(CCO)Cc1ccc(Cl)cc1F	1704311227	AENWRWZMQFCVMV-UHFFFAOYSA-N	297.761	2.505	0	50	CFAA	
c1cc(CCn2ccnc2-c2cnsc2)ccn1	1875250683	WXIUQWXPILTMAT-UHFFFAOYSA-N	256.334	2.644	0	50	CFAA	
C[C@@H](c1cnn(C)c1)c1nc([C@H](C)C2(C)CC2)no1	1616035086	QOHNMBJIYLQUMJ-UWVGGRQHSA-N	260.341	2.859	0	50	CFAA	
CCCc1nc(C(=O)N2CC[C@](C)(O)[C@H](CC)C2)cs1	211183896	HZZGCVFXCAORPD-ABAIWWIYSA-N	296.436	2.719	0	50	CFAA	
CCc1nc(CCNC(=O)c2c(C)cccc2Cl)no1	448917983	OEVGSAVESIISPY-UHFFFAOYSA-N	293.754	2.566	0	50	CFAA	
Cc1nc(C(=O)Nc2ccc(Br)cc2)co1	22606361	IXTUIHOZYKTMPU-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	6699155	XOJNGFNJUPJPNF-VXGBXAGGSA-N	277.295	2.740	0	50	CFAA	
O=C(NC(=O)N1CCCC1)c1cccc2ccccc12	5059577	NPCGRCOOLWBORE-UHFFFAOYSA-N	268.316	2.785	0	50	CFAA	
CCC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1	11355214	UXXUAEFBUMPZCG-UONOGXRCSA-N	288.391	2.653	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1ccon1	12380959	UAHMUDMTKJNMOY-SSDOTTSWSA-N	284.674	2.873	0	50	CFAA	
Nc1scc(-c2ccccc2)c1C(=O)NC1CC1	16989829	WDLFVCYHOJKOPF-UHFFFAOYSA-N	258.346	2.890	0	50	CFAA	
S=c1nc(-c2ccc(Br)cc2)[nH][nH]1	18206241	XWHAVZKPVJXNCK-UHFFFAOYSA-N	256.128	2.897	0	50	CFAA	
COc1ccccc1CNC[C@@H](O)c1ccccc1	19871938	WABJCUDDHYEJIK-OAHLLOKOSA-N	257.333	2.518	0	50	CFAA	
Cc1c(C(=O)N2CC=C[C@H]2C(C)C)nc2ccccn12	1875248221	DLIQQHITTZCQRS-ZDUSSCGKSA-N	269.348	2.679	0	50	CFAA	
COc1ccc(CC(=O)N2CCc3ccccc3C2)cc1	247333	KCKUULIJQMLXLI-UHFFFAOYSA-N	281.355	2.823	0	50	CFAA	
COCc1nc(CNC(=O)N2CC(C)(C)C[C@H]2C)cs1	413589927	SNJNASJZKQTJHH-SNVBAGLBSA-N	297.424	2.620	0	50	CFAA	
Cn1cccc1[C@H]1CCCCCN1C(=O)c1ncccc1O	153528376	IOYKBWBDOCJERV-CQSZACIVSA-N	299.374	2.883	0	50	CFAA	
CC(C)(C)n1ncc(-c2noc(C3CCC3)n2)c1N	924217245	QNSMALFPKNMMKS-UHFFFAOYSA-N	261.329	2.538	0	50	CFAA	
Cc1c(C(=O)O)cccc1N(C)Cc1ncnn1C(C)C	1875280221	BFTARYXMEJRGFB-UHFFFAOYSA-N	288.351	2.502	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2c2ccco2)o1	237980774	LSLINYNTHRCVNT-VIFPVBQESA-N	275.260	2.548	0	50	CFAA	
COc1cccc(F)c1-c1nnc([C@@H]2CCCOC2)o1	886027798	WIRRIVYJYLJDNX-SECBINFHSA-N	278.283	2.778	0	50	CFAA	
O=C(CN1CCCCCC1)N1CCc2sccc2C1	54844883	ZPRGUAWOXNUHKZ-UHFFFAOYSA-N	278.421	2.509	0	50	CFAA	
CC(C)c1nnc(N2CC[C@](O)(c3ccccc3)C2)s1	670447956	IRWLXYZAWNALSN-OAHLLOKOSA-N	289.404	2.759	0	50	CFAA	
Cc1ccc(C[C@@H]2CC(=O)N(Cc3ccco3)C2=O)cc1	33593	YOLUVGBTNHDCSC-CQSZACIVSA-N	283.327	2.706	0	50	CFAA	
Cc1cnnc(-c2cccc(CN3CCOCC3)c2)c1C	2100480925	UJQMHJHUYNPOLW-UHFFFAOYSA-N	283.375	2.593	0	50	CFAA	
O=C(NC1[C@@H]2CCCC[C@@H]12)c1cc(-c2ccco2)[nH]n1	2325742094	IEYTUZHRMNGILT-NXEZZACHSA-N	271.320	2.588	0	50	CFAA	
CC(C)(NC(=O)c1ccc(Cl)c(F)c1)c1ncon1	1456351503	YPMFOGFJQILKKX-UHFFFAOYSA-N	283.690	2.527	0	50	CFAA	
OCC[C@@H]1CCCCCN1Cc1ccc(-n2ccnc2)cc1	342040096	BNFHGFXSCTXDDD-KRWDZBQOSA-N	299.418	2.999	0	50	CFAA	
Nc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O)c1	202998	KYOLFCRSGUXNDT-UHFFFAOYSA-N	279.299	2.820	0	50	CFAA	
O=C(C1=NNC[C@@H]1c1ccccc1Cl)c1ccccn1	209212	HTMPGQBBKFKIGF-LLVKDONJSA-N	285.734	2.661	0	50	CFAA	
C[C@@H](NC(=O)C1CCCC1)c1ccc2c(c1)OCCO2	306298	JJRJCUHVLZHNAF-LLVKDONJSA-N	275.348	2.825	0	50	CFAA	
Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2	316022	NSQDUMFSCVOMPZ-UHFFFAOYSA-N	264.394	2.835	0	50	CFAA	
COc1ccc(CCNC(=O)C2CCCCC2)cc1	443118	ZOYAXYQKJQXEFF-UHFFFAOYSA-N	261.365	2.934	0	50	CFAA	
C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccccn1	1002448	UGEONOGZSDESDP-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
COCCNCCOc1c(C)cc(Cl)cc1C	2932435	VFENLFQFBAKVIW-UHFFFAOYSA-N	257.761	2.572	0	50	CFAA	
CNC(=S)Nc1ccc(Br)cc1F	2882938	QLWSXTKMZSZXQN-UHFFFAOYSA-N	263.135	2.504	0	50	CFAA	
O[C@@H](c1ccccc1)c1nnc2n1Cc1ccccc1CC2	2356162786	JZBYKLZPCYFXNI-KRWDZBQOSA-N	291.354	2.507	0	50	CFAA	
Cc1ccc(CN2CCC[C@@]23CCCN(C)C3=O)cc1C	2356164584	YLZXGKGTMRMELP-GOSISDBHSA-N	286.419	2.890	0	50	CFAA	
COc1ccccc1C(=O)N(C)Cc1ccccc1	4550390	HENREGGESWWBGR-UHFFFAOYSA-N	255.317	2.967	0	50	CFAA	
Cc1ccc(F)c(NC(=O)C(F)(F)C(F)F)c1	4841661	ZYOVZJUWAKMGMF-UHFFFAOYSA-N	253.170	2.973	0	50	CFAA	
O=c1c2ccccc2cnn1Cc1ccc2ccccc2n1	7255956	YLVCLAJHHALYKN-UHFFFAOYSA-N	287.322	2.993	0	50	CFAA	
O=C1NCCCC[C@H]1SC1=Nc2ccccc2C1	118606134	YIMONNIJHIKVBC-GFCCVEGCSA-N	260.362	2.675	0	50	CFAA	
C[C@H]1C(=O)N(CCSCc2ccccc2)C(=O)[C@@H]1C	225729463	YSZGKGQSZMPLLE-VXGBXAGGSA-N	277.389	2.561	0	50	CFAA	
Cc1ncc(CN2CCC[C@@H]2c2cccnc2)cn1	346961151	DZRXSRFDANGXFU-OAHLLOKOSA-N	254.337	2.517	0	50	CFAA	
CC(C)COP(=O)(CN1CCOCC1)OCC(C)C	22016512	ZECKBDQIRPNUQU-UHFFFAOYSA-N	293.344	2.814	0	50	CFAA	
CN1CCc2[nH]c3ccc(Br)cc3c2C1	20112195	HFILMDDJKHXWEL-UHFFFAOYSA-N	265.154	2.918	0	50	CFAA	biogenic
CCOc1ccc(CNC(=O)[C@H](C)OCC)cc1Cl	252496078	PEVMLTHTDMVKCS-JTQLQIEISA-N	285.771	2.780	0	50	CFAA	
O=[S@](O)c1ccc(Cl)c(Br)c1	306196727	MVIYLUQCXSVMEA-UHFFFAOYSA-N	255.520	2.683	0	50	CFAA	
O[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1	236647	MJPGKZMPXLQIKM-GFCCVEGCSA-N	259.271	2.662	0	50	CFAA	
Cc1ccc(S[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1	479503	BNUSEKRZRJGOSR-QWHCGFSZSA-N	279.405	2.771	0	50	CFAA	
O=C(O)c1c(C(F)(F)F)nc2ccc(Cl)cn12	4024824	NJBXNXQRWKNKLV-UHFFFAOYSA-N	264.590	2.705	0	50	CFAA	
Cn1ncn(CC(=O)c2ccc(C3CCCCC3)cc2)c1=O	329165685	HRDKWTBFEBMGSR-UHFFFAOYSA-N	299.374	2.512	0	50	CFAA	
Cc1ccc(C[C@@H]2CC[C@H](CN3CCSCC3)O2)cn1	72421565	PBJUMOYZJRFGLT-JKSUJKDBSA-N	292.448	2.529	0	50	CFAA	
Cc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1C	72117488	UHJVTYIUACACND-CYBMUJFWSA-N	269.348	2.819	0	50	CFAA	
Cc1cncc(-c2nc(CN(C)Cc3ccoc3C)no2)c1	450281098	AZGZGZNFIGSPIW-UHFFFAOYSA-N	298.346	2.973	0	50	CFAA	
Cc1ncccc1C(=O)N1CCC[C@H]1c1cccnc1	335815192	UISKQSTXGQTIBC-HNNXBMFYSA-N	267.332	2.762	0	50	CFAA	
CCc1noc(CN2C(=O)c3cccc4cccc2c34)n1	73529724	UIEMGTOIMHZLLZ-UHFFFAOYSA-N	279.299	2.946	0	50	CFAA	
C[C@@H]1C(=O)N(c2cc(-c3ccccc3)on2)C(=O)N1C1CC1	285907871	HZBHAJMMEIEFEH-SNVBAGLBSA-N	297.314	2.661	0	50	CFAA	
CCn1ncc2[nH]c(-c3cnn(-c4cccc(F)c4)c3)nc21	48368609	BGGZWFDHJRASGT-UHFFFAOYSA-N	296.309	2.771	0	50	CFAA	
Cc1[nH]c(=N)nc(-c2cnn(CCC(C)C)c2)c1Cl	426661993	IPHIGIZRILRLBF-UHFFFAOYSA-N	279.775	2.761	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(F)c(Cl)c1)C1CC(O)C1	222509602	OIGKZOXPHHODCM-SRHKJQAYSA-N	285.746	2.758	0	50	CFAA	
CCc1cnc(NC[C@@H]2OCCc3ccccc32)nc1	95367779	DQXYDYBYPYGHSN-HNNXBMFYSA-N	269.348	2.765	0	50	CFAA	
O=C(c1c(F)cccc1F)N1CCOC[C@@H](C2CCC2)C1	292626033	VCQXJARMVZLTKP-LBPRGKRZSA-N	295.329	2.854	0	50	CFAA	
Cc1cnc(N)nc1N1CC[C@H](c2ccccc2F)C1	91536088	DDARQEABRYOIQL-NSHDSACASA-N	272.327	2.500	0	50	CFAA	
FC(F)(F)Oc1ccccc1-c1nc2c([nH]1)CCNC2	95366937	XZIPCQHCQYDAFO-UHFFFAOYSA-N	283.253	2.621	0	50	CFAA	
O=C(O)[C@@H](Br)c1ccccc1Br	147604077	MSQRTBNBJISKGJ-ZETCQYMHSA-N	293.942	2.970	0	50	CFAA	
Cc1ccc([C@H](O)CN2CCC[C@@H](c3ncc[nH]3)C2)cc1	267471597	YAKRNPOXKDHQCT-HZPDHXFCSA-N	285.391	2.631	0	50	CFAA	
COC(=O)c1cc(Cl)c(O)c(Br)c1	149321923	VWBVKTLKVPLPTE-UHFFFAOYSA-N	265.490	2.595	0	50	CFAA	
CC(C)(C)NCCCCNC(=O)Oc1ccccc1	96027344	HREHHRIZJMZLEI-UHFFFAOYSA-N	264.369	2.943	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NC[C@H]1CCCO1	246119852	LGKURTKHMCOGPX-XJFOESAGSA-N	266.385	2.528	0	50	CFAA	
c1ccc(CN2CC[C@@H](CN3CCSCC3)C2)cc1	252494887	OHLMIHIBZZTAPU-INIZCTEOSA-N	276.449	2.557	0	50	CFAA	
CCn1cncc1CN(C)Cc1cc(C(C)(C)C)n[nH]1	252492072	MBUXHVMDDLXDBP-UHFFFAOYSA-N	275.400	2.556	0	50	CFAA	
CSCC[C@@H](C(=O)Nc1nccs1)n1cccc1	575442957	FKKOSAOIUNWMGS-JTQLQIEISA-N	281.406	2.878	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@H](Cc1ccc(F)cc1)C(=O)O	66055132	CVADAENURLNNQZ-LLVKDONJSA-N	297.326	2.594	0	50	CFAA	in-vitro
C[C@@H](C(=O)NC(C)(C)C)N(C)c1nc2ccccc2o1	170600755	SWCFWUPWLBTCJJ-JTQLQIEISA-N	275.352	2.567	0	50	CFAA	
CCc1ccc2c(CN(C)C(C)(C)CO)cc(=O)oc2c1	408512947	JAJNTPNKQCPIHQ-UHFFFAOYSA-N	289.375	2.558	0	50	CFAA	
CC[C@H](C)[C@@H](O)C(=O)N1CC[C@H](Cc2ccc(F)cc2)C1	271065135	WXZYFHXXUWWBLZ-JGGQBBKZSA-N	293.382	2.624	0	50	CFAA	
O=C(N[C@@H]1CC[C@H](Cc2ccccc2)C1)C1CCOCC1	187775076	XKHFKQVUXMSQLR-NVXWUHKLSA-N	287.403	2.941	0	50	CFAA	
Cc1csc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)n1	189235161	JKPOSPJQAXMIES-YPMHNXCESA-N	268.426	2.992	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)N(C)CC(C)(C)O)s1	190041273	LMBMHFYOTAOVSZ-UHFFFAOYSA-N	292.404	2.895	0	50	CFAA	
C[C@@H](O)CN[C@@H](c1ccc(Br)s1)C1CC1	190570886	QMSAQMGNPWTHRL-RDDDGLTNSA-N	290.226	2.932	0	50	CFAA	
CCN=c1cc(-c2nc(C3CCOCC3)cs2)cc[nH]1	564524193	NNDYALMLZIOLLV-UHFFFAOYSA-N	289.404	2.953	0	50	CFAA	
COc1ccnc(NC[C@H](C)c2nc3ccccc3o2)n1	747227359	NKPCNZPWUGNHFO-JTQLQIEISA-N	284.319	2.842	0	50	CFAA	
Cc1ccc(N[C@@H]2CCOC[C@H]2C)cc1C(=O)NC(C)C	195099449	OWVNQPUWFCXXED-CZUORRHYSA-N	290.407	2.970	0	50	CFAA	
COc1cnc(NC(=O)c2ccccc2OC2CC2)s1	571859427	SFCZBOOIHRHPSN-UHFFFAOYSA-N	290.344	2.945	0	50	CFAA	
O=C1CCN(Cc2ccc3c[nH]nc3c2)C2(CCC2)C1	660819481	OWUIAMOKGDDGFH-UHFFFAOYSA-N	269.348	2.651	0	50	CFAA	
Cc1cc(O)nc(N[C@H](c2ncc(C)s2)C2CC2)n1	1615054399	IQZPWZWBTLKCSF-NSHDSACASA-N	276.365	2.819	0	50	CFAA	
COc1cc(CNc2nnc(C(C)(C)C)s2)sn1	1616034851	OLXPNKLSIVKMKB-UHFFFAOYSA-N	284.410	2.913	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc3c(c2)C[C@@H](N)C3)s1	1616033967	UEDSCIBGOVLWDF-AWEZNQCLSA-N	272.417	2.903	0	50	CFAA	
COc1ccc(-c2nccn2CCC(C)(C)O)cc1OC	1857671505	ZFPIOJXEFHCLAQ-UHFFFAOYSA-N	290.363	2.728	0	50	CFAA	
CC1(C)CCCN(CCNCc2cc(C(=N)O)cs2)C1	331311813	ZOGMSLYRGVYLMU-UHFFFAOYSA-N	295.452	2.843	0	50	CFAA	
Fc1cc(Br)cnc1Br	8698165	QEENLQKOTDHQEW-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	in-vitro
C[C@@H](CCC(F)(F)F)NC(=O)c1cc(N)nc(Cl)c1	1875271100	IKMCOWJBXLRMIT-LURJTMIESA-N	295.692	2.778	0	50	CFAA	
Cc1ccc(F)c(S(=O)(=O)Nc2cccc(O)c2)c1	134602709	ZEWZLWCFGGIIHJ-UHFFFAOYSA-N	281.308	2.641	0	50	CFAA	
Cc1noc(C)c1[C@H](C)NC(=O)c1c(O)cccc1F	124523755	LBFYNOCYRBOBOQ-ZETCQYMHSA-N	278.283	2.627	0	50	CFAA	
CCCN1CCC(NC(=O)CCc2ccccc2)CC1	16602612	UFRICSUELMMIIA-UHFFFAOYSA-N	274.408	2.610	0	50	CFAA	
CN(C)C1CCN(c2cc(C(F)(F)F)ccn2)CC1	169725714	WEIDFQRNLPRCND-UHFFFAOYSA-N	273.302	2.631	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)Cc1ccc(F)cc1	1857675926	HQXYEVJKNOEHDK-UXLLHSPISA-N	291.366	2.520	0	50	CFAA	
O=C(O)c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2	211897178	CBEYNEVJBOXJTM-UHFFFAOYSA-N	281.311	2.583	0	50	CFAA	
OCc1ccnc(-c2cc(Cn3cccn3)ccc2F)c1	929060780	CJLMFBSNKHXVKP-UHFFFAOYSA-N	283.306	2.625	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(C(F)(F)CN)cc1	863697628	WTQVJACLHRUVFY-UHFFFAOYSA-N	251.280	2.744	0	50	CFAA	
CCc1ccc(NC2CCN(CC(=O)O)CC2)cc1Cl	859804711	SQRNTFKDNAOQOB-UHFFFAOYSA-N	296.798	2.863	0	50	CFAA	
C[C@H](CC(=O)c1ccc(F)cc1)C(=O)N1CCCC1	864394558	NTVXHQYITKJYQT-LLVKDONJSA-N	263.312	2.657	0	50	CFAA	
CCCn1nccc1C(=O)Nc1cccc(N(C)C)c1	1875297437	QAGFEBVZWIQSMY-UHFFFAOYSA-N	272.352	2.611	0	50	CFAA	
C/C=C/c1cn(-c2cccc(CNC(=O)C(C)C)c2)nn1	1875323230	BYANZFZIAAQINC-GQCTYLIASA-N	284.363	2.573	0	50	CFAA	
c1ccc(C[N@@]2C[C@@H]2COc2ccc3cncnc3c2)cc1	1875379917	ZOAKEBHNFNAQGK-IERDGZPVSA-N	291.354	2.893	0	50	CFAA	
OCCCNc1nccc(SCc2ccccc2)n1	888094860	DONIVMJNTBZMFK-UHFFFAOYSA-N	275.377	2.563	0	50	CFAA	
COC(=O)N(C)Cc1ccc(N[C@H](C)C2(O)CCC2)cc1	1775993255	PKACYCZXZLDLFE-GFCCVEGCSA-N	292.379	2.600	0	50	CFAA	
c1cc2c(cc1COc1ccc3c(c1)CCNCC3)COC2	899588373	RVJZWJXNPOLYRV-UHFFFAOYSA-N	295.382	2.984	0	50	CFAA	
CC(=O)c1ccc(-n2nc(C(C)=O)c(C(C)=O)c2C)cc1	12410049	YNBWUWJWVRMQHQ-UHFFFAOYSA-N	284.315	2.789	0	50	CFAA	
CN(Cc1ccccc1)C1=NC[C@H](c2ccccc2)N1	2325864341	MNAMSRJLVYYSOR-MRXNPFEDSA-N	265.360	2.819	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccccc2O)cc1	2991765	SZVNNPPFJGXQBJ-UHFFFAOYSA-N	271.316	2.509	0	50	CFAA	
N[C@H]1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C1	132411931	GHNVCJXVIRTCJV-BQTOJVEASA-N	285.174	2.566	0	50	CFAA	
CCCC(=O)Nc1cc(OC)c(C(=O)OC)cc1Cl	118123	DAIAXMHGAIZBSB-UHFFFAOYSA-N	285.727	2.874	0	50	CFAA	
COc1ccc(CCC2=NCCn3cccc32)cc1OC	185995	MRKCYBWCMVSUAH-UHFFFAOYSA-N	284.359	2.941	0	50	CFAA	
Cc1ccc(Cc2cnc(CN(C)C)c(O)c2)cc1	186994	FHXCLLBOQQDNRK-UHFFFAOYSA-N	256.349	2.748	0	50	CFAA	
CC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1	447552	LAZDJAZWMIFDKY-UHFFFAOYSA-N	297.310	2.913	0	50	CFAA	
CC1=NN(C(=O)c2ccc(C)o2)[C@@](O)(c2ccccc2)C1	449077	HVXIPEDKSTXNRN-INIZCTEOSA-N	284.315	2.655	0	50	CFAA	
COc1ccccc1CNC(=O)Cc1ccc(C)cc1	465410	JWVOUBGZJOLJQV-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	biogenic
Cc1ccccc1Nc1c(C)c(C)nc2ncnn12	1326200	PZIKNCZQJPGDHV-UHFFFAOYSA-N	253.309	2.793	0	50	CFAA	
COc1cccc(CN2[C@H]3CCC[C@@H]2C[C@H](O)C3)c1OC	2356150951	JTVARGBCTRBIIV-FICVDOATSA-N	291.391	2.582	0	50	CFAA	
CCCCNC(=O)c1cc(-c2ccc(OC)cc2)on1	3907847	KXEQQNRLLKRZND-UHFFFAOYSA-N	274.320	2.880	0	50	CFAA	
CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](N)C1	4343463	QDFPDGVKOFDMBM-ZDUSSCGKSA-N	259.328	2.984	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(OC)c(Br)c1	10120469	RITHLHIEDUGIRA-QMMMGPOBSA-N	286.169	2.986	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1	9500070	BPCJGKWQAXMJQR-UHFFFAOYSA-N	260.337	2.565	0	50	CFAA	
CN(C)Cc1ccc([C@@H]2CCCN2Cc2cncn2C)cc1	67834074	LYNROLIJXYJAQG-SFHVURJKSA-N	298.434	2.819	0	50	CFAA	
C[C@H](NC(=O)N1C[C@@H]2CCCN2C[C@H]1C)c1ccccc1	247492552	UICVDRARXKQGSG-YCPHGPKFSA-N	287.407	2.626	0	50	CFAA	
CCCCCOCC(=O)N(C)c1cccc(C)n1	135237336	XGMZHLBHPHULBD-UHFFFAOYSA-N	250.342	2.560	0	50	CFAA	
CC(C)NC(=O)NCC[C@H]1CCCN(Cc2ccco2)C1	67935319	GZFGYFSKPPLXCG-CQSZACIVSA-N	293.411	2.589	0	50	CFAA	
C[C@@H]1CCCCN1CCN(C)Cc1ccc(C(=O)O)cc1	65492988	ZTGVPUKCRUUZKF-CQSZACIVSA-N	290.407	2.691	0	50	CFAA	
c1nc(NCC[C@@H]2CCCOC2)cc(N2CCCCC2)n1	65492623	XBMSVAFTPIEIHV-AWEZNQCLSA-N	290.411	2.696	0	50	CFAA	
Cc1cc(S(=O)(=O)NCCc2ccccc2)c(C)s1	103995	SFNLSXIYACSQDY-UHFFFAOYSA-N	295.429	2.886	0	50	CFAA	
CCOC(=O)Cc1cccc[n+]1Cc1cccc(Cl)c1	1383687	ISYOIAPLTOPMSJ-UHFFFAOYSA-N	290.770	2.781	0	50	CFAA	
CCN1C[C@H](C)N(C(=O)Nc2ccc(Cl)nc2)C[C@H]1C	252512894	WNYJQJFTZIMPJP-MNOVXSKESA-N	296.802	2.681	0	50	CFAA	
CCC(CC)NS(=O)(=O)c1ccc(SC)cc1	72117648	DLVJQOKCRLRWFA-UHFFFAOYSA-N	273.423	2.875	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(Oc2ccncc2)CC1	39953943	ALPNOHOFARYXFG-UHFFFAOYSA-N	278.352	2.860	0	50	CFAA	
O=C(C[C@@H]1CCNC1)NC1(c2ccc(Cl)cc2)CCC1	128563217	KXROUJCWPLXRIU-LBPRGKRZSA-N	292.810	2.835	0	50	CFAA	
O=S(=O)(C[C@H]1CCC(F)(F)C1)C1CCCC1	334545701	MDHGJXRKMCFXIN-VIFPVBQESA-N	252.326	2.779	0	50	CFAA	
Cc1cc(C)n(Cc2ccc(-c3cc(C)[nH]n3)nc2)n1	215789413	IOXMAYRZTSWHDS-UHFFFAOYSA-N	267.336	2.642	0	50	CFAA	
NC1(c2noc(-c3c[nH]nc3-c3ccccc3F)n2)CCC1	261759268	MGGIXQCOBPTPDU-UHFFFAOYSA-N	299.309	2.604	0	50	CFAA	
O=C(CCCc1cccs1)NCc1nc(C2CC2)no1	48804377	XJUHDOPQBQSUFI-UHFFFAOYSA-N	291.376	2.648	0	50	CFAA	
O=C(Nc1cc2n(n1)CCCC2)c1nc(Cl)cs1	286325860	YKLNWUIOCFAYJX-UHFFFAOYSA-N	282.756	2.582	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CC4(CCOC4)C3)c2c1	294233990	DQWBHLXNJFGAES-UHFFFAOYSA-N	285.343	2.858	0	50	CFAA	
Oc1ccc(Cc2ncnn2CCc2ccccc2)cc1	91755977	UJDRGXUGMUZJTA-UHFFFAOYSA-N	279.343	2.817	0	50	CFAA	
COc1cc(-c2cn[nH]c2C2CC2)cc(OC)c1OC	96165408	ASYKHODEAHZDTN-UHFFFAOYSA-N	274.320	2.980	0	50	CFAA	
COCCN1C[C@@H](Cc2cc(Cl)ccc2C)CC1=O	244873481	WRDGXLPAEHDGBE-LBPRGKRZSA-N	281.783	2.686	0	50	CFAA	
C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)C[C@@H]1C	267809252	VKIJFJXFDMJMAP-DTORHVGOSA-N	253.733	2.855	0	50	CFAA	
CNc1nc(CN(Cc2nccs2)C2CC2)cs1	252485232	GPHAWLOVFILLAV-UHFFFAOYSA-N	280.422	2.806	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2)n(CCc2ccccc2)n1	825292046	MQGGIEPSWIRMJT-HNNXBMFYSA-N	270.380	2.644	0	50	CFAA	
Cc1nc([C@@H]2CCCO2)n(-c2cccc3c2CCC3)n1	825273251	JLWSWKBHZXLPAD-HNNXBMFYSA-N	269.348	2.916	0	50	CFAA	
CC[C@H](C(=O)N(CC)C1CCCCC1)N(C)CC	822542435	JUAOCSPETZLVIA-CQSZACIVSA-N	254.418	2.898	0	50	CFAA	
CC[C@H]1C=CCN1S(=O)(=O)c1c(C)cccc1Cl	952964978	DWNWASHIRILBLP-NSHDSACASA-N	285.796	2.988	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)[C@H]1C[C@H]1c1c(F)cccc1Cl	269192819	KWNLPRVGIXKUKS-AXFHLTTASA-N	296.773	2.532	0	50	CFAA	
CS(=O)(=O)c1ccc(Cl)c(Br)c1	90487935	YBOJFMIMXWZZNC-UHFFFAOYSA-N	269.547	2.506	0	50	CFAA	in-vitro
Cc1ccc2c(c1)CCN2C(=O)c1cc(O)cc(O)c1	170600871	SNWKHBURUBMMQN-UHFFFAOYSA-N	269.300	2.609	0	50	CFAA	
COC(=O)CCCC(=O)Nc1ccc2sncc2c1	195577960	OOBRGKXWJAIMOM-UHFFFAOYSA-N	278.333	2.578	0	50	CFAA	
Cc1ccc(CN(C(=O)[C@@H](CO)c2ccccc2)C2CC2)o1	666637294	FLJPMLIZQBSICR-KRWDZBQOSA-N	299.370	2.855	0	50	CFAA	
CCOc1ccc(CNc2ccc3c(c2)nnn3C)cc1	585089144	IJEKTDAGSLIJJR-UHFFFAOYSA-N	282.347	2.979	0	50	CFAA	
O=C(NCC1CCN(CCCCCF)CC1)c1ccoc1	1222351576	IRBMBGGYNRNLHB-UHFFFAOYSA-N	296.386	2.861	0	50	CFAA	
CCOC(Cn1cc(-c2ccccc2OC)cn1)OCC	1616034479	GZSDIZXLSTZAFY-UHFFFAOYSA-N	290.363	2.958	0	50	CFAA	
O=C(Nc1ccccc1OC(F)F)c1cccnc1	566804	GUYBZAILFFFUHH-UHFFFAOYSA-N	264.231	2.935	0	50	CFAA	
CCCN1C[C@H](Nc2ncc(Cl)cc2Cl)CC1=O	1506396904	PBXFZYIISILTDY-SECBINFHSA-N	288.178	2.811	0	50	CFAA	
Cc1cc(C)n(C2CN([C@@H](C)CN3CCCCCC3)C2)n1	1506395750	FVYDFSPPHXEHGX-INIZCTEOSA-N	290.455	2.621	0	50	CFAA	
CCc1nc(N(C)Cc2ccc3ncccc3c2)no1	1529198939	QJSGYVOBXWCVIG-UHFFFAOYSA-N	268.320	2.817	0	50	CFAA	
CN(C)CCCNC(=O)Nc1ccccc1C(F)(F)F	2854604	LVYDAIXOZSHWRK-UHFFFAOYSA-N	289.301	2.779	0	50	CFAA	
CCCOc1ccc(C(=O)C=O)cc1OCCC	6700723	PDJGPZIRYSCEHV-UHFFFAOYSA-N	250.294	2.646	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)CCc1ccc(Cl)s1	237387885	MGSJXSODLXIENC-NXEZZACHSA-N	286.828	2.672	0	50	CFAA	
O=C(O)c1nc(C(F)(F)F)ccc1Br	238701252	KKSLGROYWBGBMH-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	in-vitro
Cc1ncc(CN(CCO)Cc2ccc(F)c(Cl)c2)[nH]1	1772702954	FEWNWYHSBAGGBZ-UHFFFAOYSA-N	297.761	2.505	0	50	CFAA	
Cc1ccc2c(C(=O)N[C@@H](C)c3cccc(C)n3)cnn2c1	1772709280	JJDMPMJJYXEBJU-ZDUSSCGKSA-N	294.358	2.837	0	50	CFAA	
CC(C)N(C)C(=O)c1coc(COc2ccccc2F)n1	12836542	UDMQXIRNFLNWSB-UHFFFAOYSA-N	292.310	2.873	0	50	CFAA	
CCCc1cc(=O)[nH]c(Nc2nc(C)c3ccccc3n2)n1	5051979	FMEQXWISDGUMDC-UHFFFAOYSA-N	295.346	2.718	0	50	CFAA	
O=C(Nc1ccccn1)c1cnc2ccc(F)cc2c1O	13732157	ITSRRXPKKIBBAA-UHFFFAOYSA-N	283.262	2.727	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)N1CCCCCC1	16578931	MCAJHTUVVXTGJX-UHFFFAOYSA-N	267.394	2.701	0	50	CFAA	
CN1CCC(NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1	16580621	VLEXWKOLBQXHGX-UHFFFAOYSA-N	290.451	2.803	0	50	CFAA	
O=C(CSc1ncn[nH]1)Nc1cccc2ccccc12	18143379	QPSYVTLHPVDNGY-UHFFFAOYSA-N	284.344	2.689	0	50	CFAA	
O=C1Nc2ccccc2[C@]12NCCc1c2[nH]c2ccccc12	19851275	ICRRYXOCBMBKIC-GOSISDBHSA-N	289.338	2.509	0	50	CFAA	biogenic
CC(C)(C)OC(=O)N1CCC(=O)[C@@H](CCCF)C1	160645680	OWLNCQAAJCVUPV-JTQLQIEISA-N	259.321	2.562	0	50	CFAA	
CCO[C@@H]1C[C@H](NC(=O)c2ccccc2N)C12CCCC2	236889261	MGSRALBJHUOYDK-LSDHHAIUSA-N	288.391	2.736	0	50	CFAA	
Cc1cc(C)nc(N2CCC[C@@H]2[C@@H]2C[C@@H](C)CC[C@@H]2O)n1	242155995	WUXYZSIHJWZSPR-KSYCFECVSA-N	289.423	2.859	0	50	CFAA	
CCOc1ccc([C@@H]2CCCN2CCn2cncn2)cc1	364089336	GPALXDZZHJSPGE-INIZCTEOSA-N	286.379	2.514	0	50	CFAA	
COC(=O)c1ccc2[nH]c(Cc3ccccc3)nc2c1	33559713	GCZQRMJXLOTCGJ-UHFFFAOYSA-N	266.300	2.940	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)CC1CC1	267468184	SFXSRAWMIGGGMT-PBHICJAKSA-N	286.419	2.813	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccccc2)cc1OC	2906318	BPTROHUKBPKLBL-UHFFFAOYSA-N	285.343	2.563	0	50	CFAA	
Cc1nc(C)c(CN2CCCC[C@H]2C2(CN)CCC2)o1	903810970	ILRCULHHIZPSPH-HNNXBMFYSA-N	277.412	2.775	0	50	CFAA	
C[C@H]1CCC[C@H](C)C1N(C)C(=O)/C=C/CN1CCCC1	1875337628	BQEBAYLSYLVWEN-IDZXHDBHSA-N	278.440	2.922	0	50	CFAA	
CC(C)Cc1cc(N2CCC[C@@H]2c2ccnn2C)ncn1	895718256	LNDQCXKAEJNZHQ-OAHLLOKOSA-N	285.395	2.750	0	50	CFAA	
O=S1(=O)CCC(CN2CCCCc3ccccc32)CC1	271302934	PFLJOAOZRGAMNL-UHFFFAOYSA-N	293.432	2.654	0	50	CFAA	
CC[C@@H](C)[C@@H](NC(=O)N(CC)c1ccccc1)C(=O)O	40549767	QGEGEAIGXMISBN-DGCLKSJQSA-N	278.352	2.722	0	50	CFAA	
Cc1nc(N2CCC[C@@H]([C@H](C)O)C2)ccc1Br	302069463	GDUYECZNFXBSJH-WDEREUQCSA-N	299.212	2.750	0	50	CFAA	
CC(C)n1cc([C@H](C)NC[C@]2(C)CCCS2)nn1	925269195	OGZVJUVCMSEFPO-AAEUAGOBSA-N	268.430	2.795	0	50	CFAA	
CC(=O)CCS(=O)(=O)c1ccc2ccccc2c1	235855	ZUPCTVVTXJJENQ-UHFFFAOYSA-N	262.330	2.593	0	50	CFAA	
COc1ccc(C(=O)NCCc2cccc(OC)c2)cc1	245601	JNVHJKQDOZZOJP-UHFFFAOYSA-N	285.343	2.676	0	50	CFAA	
CCOC[C@H](O)CSc1nc2ccccc2s1	2496777	FGMJWOLUWDEXJZ-VIFPVBQESA-N	269.391	2.786	0	50	CFAA	
CCOc1cc(C(=O)O)cc(Br)c1OC	3282842	XMSFRLWXACSEEG-UHFFFAOYSA-N	275.098	2.555	0	50	CFAA	
c1ccc(OCCOCCn2nnc3ccccc32)cc1	3388264	FWQZHFZAWGZGSH-UHFFFAOYSA-N	283.331	2.527	0	50	CFAA	
CCOCCCNc1ccc(-c2ccccc2)nn1	4409883	ICOUCLBABPQCFU-UHFFFAOYSA-N	257.337	2.982	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(C)cn2)C1	6714951	FXHQIHBPOVUUHF-QWHCGFSZSA-N	288.347	2.776	0	50	CFAA	
CCC(CC)n1nc(C)cc1NC(=O)[C@H]1CCOC1	55281615	BQCKODPYJRMZCI-NSHDSACASA-N	265.357	2.528	0	50	CFAA	
CC[C@@H]1C(=O)Nc2cnc(Cl)nc2N1C1CCCC1	66354485	LEFGDEBZSGBXBK-SNVBAGLBSA-N	280.759	2.610	0	50	CFAA	
Cc1cccc(N2CCC(NC(=O)c3cc[nH]c3)CC2)c1	219647202	SFLXRYUQJWXPOA-UHFFFAOYSA-N	283.375	2.722	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@H]1CC(c2ccccc2Cl)=NO1	4504941	AAJIBHZSRNWVLB-NOZJJQNGSA-N	280.755	2.748	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCn2cccc2[C@H]1C	171795642	QPQVTYUCTJVSSD-GXFFZTMASA-N	286.379	2.535	0	50	CFAA	
Cc1nc(C(C)C)oc1C(=O)NC1(C(F)F)CC1	353062037	HYPUJIZANSVJAV-UHFFFAOYSA-N	258.268	2.634	0	50	CFAA	
COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	853	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	263.381	2.635	0	50	CFAA	biogenic,fda
CCn1ccc2ccc(CN(C)[C@H](C)C(=O)N(C)C)cc21	67967192	IEUYRTCMIRXVMN-CYBMUJFWSA-N	287.407	2.570	0	50	CFAA	
Cc1nc2cc(NC(=O)Nc3cccnc3)ccc2n1C	470262	FTYZQCBXGPLOHH-UHFFFAOYSA-N	281.319	2.921	0	50	CFAA	
O=C(O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12	32916820	NALYKCAPMIMICB-JKSUJKDBSA-N	293.322	2.608	0	50	CFAA	
CC1(C)OC(=O)N(CCc2c[nH]c3ccccc23)[C@]1(C)O	1425296	KRVTWIUJSGWVMF-MRXNPFEDSA-N	288.347	2.650	0	50	CFAA	
CCCc1cc(NCCNc2cccnc2)n2nccc2n1	72453629	DNUHUFOVDSGHDJ-UHFFFAOYSA-N	296.378	2.601	0	50	CFAA	
c1ccc2cc(N3CCN(Cc4ncc[nH]4)CC3)ccc2c1	72143390	HEQYRGKQZMQVOJ-UHFFFAOYSA-N	292.386	2.885	0	50	CFAA	
C[C@H]1CSCCN1c1ncnc2ccc(F)cc12	172373763	QEXFPHPJIRPOOH-VIFPVBQESA-N	263.341	2.711	0	50	CFAA	
CN1C(=O)N[C@H]2C[C@@]1(C)Oc1cccc(Cl)c12	234313692	KDMDHLMXGFYNDA-QPUJVOFHSA-N	252.701	2.535	0	50	CFAA	
CCS[C@H]1CCC[C@@H]1N=c1cccc(-n2ccnc2)[nH]1	363724176	RKLQRPKKLUVZJW-STQMWFEESA-N	288.420	2.775	0	50	CFAA	
CC(=O)Nc1cccc(-c2ccc(C(C)=O)cn2)c1	32561896	KIRFAMQLEYSNTQ-UHFFFAOYSA-N	254.289	2.910	0	50	CFAA	
c1ccc2c3c([nH]c2c1)CCN(C[C@@H]1CCOC1)C3	77287923	SDDCQBREURKQEK-LBPRGKRZSA-N	256.349	2.563	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@@H](CCC(=O)O)C1)c1cccs1	237407470	PSELSDFUBXEIAW-RYUDHWBXSA-N	295.404	2.955	0	50	CFAA	
O=C(O)CN1CCc2sccc2[C@H]1c1cccs1	238161607	DJKYGXAGIHRDRS-ZDUSSCGKSA-N	279.386	2.842	0	50	CFAA	
CC(C)c1nccn1CCCNC(=O)c1cc(Cl)c[nH]1	426471306	DZPGDSWEQKALLK-UHFFFAOYSA-N	294.786	2.808	0	50	CFAA	
COC(=O)CC1(CN2Cc3ccccc3O[C@@H](C)C2)CC1	292446518	OYBSXDRRPVYRHP-ZDUSSCGKSA-N	289.375	2.613	0	50	CFAA	
O=C1NCCCc2[nH]c(CSC3CCCCC3)nc21	95505846	OXRCNCDAOMQPHC-UHFFFAOYSA-N	279.409	2.652	0	50	CFAA	
O=C(COc1ccc(F)cc1F)N1C[C@H]2CC=CC[C@H]2C1	91461408	AJQDOVXTFPPPIP-TXEJJXNPSA-N	293.313	2.768	0	50	CFAA	
CS(=O)(=O)c1ccc(Cl)cc1Br	95496150	JCYOJFRWMQIAMU-UHFFFAOYSA-N	269.547	2.506	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1cccc(Br)c1	95830030	GEQXUJINCDLMHK-GHMZBOCLSA-N	298.180	2.804	0	50	CFAA	
COC(=O)Cc1ccc2ncc(Br)cc2c1	98213246	YOLWDFNEQGOTLV-UHFFFAOYSA-N	280.121	2.713	0	50	CFAA	
Clc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1	96140886	YVZKHBIRIMPMKE-SECBINFHSA-N	250.685	2.894	0	50	CFAA	
C[C@@H](CNc1cc(C2CC2)ncn1)Oc1cccnc1	92004719	UOCHQFHAQQKWED-NSHDSACASA-N	270.336	2.628	0	50	CFAA	
COc1cc(-c2cccc([C@@H](C)N3CCCC3)c2)[nH]c(=N)n1	534590695	PBXNCHMSPVVGIK-GFCCVEGCSA-N	298.390	2.722	0	50	CFAA	
CSCC(=O)Nc1ccccc1CN1CCCCC1	824881617	WSYLFFLNLKRFOU-UHFFFAOYSA-N	278.421	2.974	0	50	CFAA	
C[C@H](Cc1ccsc1)n1cnc2cccnc2c1=O	584903145	LIBLXUJZCZBINE-SNVBAGLBSA-N	271.345	2.657	0	50	CFAA	
CCn1nc(Cc2ccc(OC)cc2)nc1CSC	670468967	QJBCJJSOUAGHCA-UHFFFAOYSA-N	277.393	2.760	0	50	CFAA	
CCCCn1ncnc1[C@H]1COc2c(cccc2OC)C1	670452458	XPOHIHFLNLHDGA-CYBMUJFWSA-N	287.363	2.806	0	50	CFAA	
Cc1n[nH]c(CN(C)CC23CC4CC(CC(C4)C2)C3)n1	244678427	ICIQKCILISSCJH-UHFFFAOYSA-N	274.412	2.761	0	50	CFAA	
COc1ccc(OC)c(CN(C)c2ncnc3[nH]ccc23)c1	170620455	JSXYOQHNNLQBFF-UHFFFAOYSA-N	298.346	2.612	0	50	CFAA	
CC(C)CCOCCOC(=O)C[C@@H](CN)CC(C)C	408525391	XYLZUQDQSYRYIA-AWEZNQCLSA-N	273.417	2.603	0	50	CFAA	
CC(C)(C)O[C@@H](C(=O)Nc1c[nH]nc1O)c1ccccc1	408517435	HTPDLSXCQJUKOJ-GFCCVEGCSA-N	289.335	2.610	0	50	CFAA	
C[C@H](c1ccccc1)N1CC(=O)N(c2ccncc2)C1=O	170613808	HFMYVCKMEVHISK-GFCCVEGCSA-N	281.315	2.611	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CNC[C@@H](O)c1ccncc1	221888347	VTBMCCSRFGDGMH-CWRNSKLLSA-N	260.381	2.697	0	50	CFAA	
Clc1cncc(CN[C@@H]2CCC[C@@H]2n2ccnc2)c1	702673185	HAJZPRVGGZRGOH-KGLIPLIRSA-N	276.771	2.815	0	50	CFAA	
Cc1cccc(Cl)c1NC(=O)NCC1(C)OCCO1	170597111	XQCOBDXZOGNCSH-UHFFFAOYSA-N	284.743	2.533	0	50	CFAA	
Cc1cc(CN(C)[C@H](C(=O)O)c2ccccc2C)no1	563278463	KNLRMVPOLIWFIO-AWEZNQCLSA-N	274.320	2.549	0	50	CFAA	
COc1cccc(N[C@H]2C[C@H]3C[C@@H](OC)C[C@H]3C2)n1	668423589	ANNWMRFPMUBOPX-MPZDIEGVSA-N	262.353	2.706	0	50	CFAA	
C[C@H](NC(=O)c1cccs1)c1ccc2c(c1)OCO2	1056353	TZAJUDDTMUSDAF-VIFPVBQESA-N	275.329	2.968	0	50	CFAA	
COc1cccc(F)c1OC(=O)c1ccc(C)nc1	130928886	NYUBCEHRLHEEGH-UHFFFAOYSA-N	261.252	2.757	0	50	CFAA	
O=C(O)c1ccnc2c(Br)cccc12	26439137	HLEBPQHZLBSIJC-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
CCCCOC(=O)c1cc(=O)[nH]c2ccc(C)cc12	13544855	LBQHCMOAFZXCAD-UHFFFAOYSA-N	259.305	2.793	0	50	CFAA	
CCO[C@@H]1C[C@H](NCc2ccno2)C12CCCCC2	231880570	CQBGIHRBXMSRDT-UONOGXRCSA-N	264.369	2.892	0	50	CFAA	
OC1([C@@H]2CCCN2C/C=C/c2ccc(F)cc2)CC1	1772810429	MTCQZIDPDGDIMB-KZTTYJGESA-N	261.340	2.828	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)c2cccc(F)c2)c1	12924057	WETPZSOZFQQLNQ-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2csc(C(=O)O)c2)cc1	16624242	UMRXRMDSURQWMJ-UHFFFAOYSA-N	297.357	2.556	0	50	CFAA	
Clc1ccsc1CN1CCc2[nH]ncc2C1	19225325	LPPUYMVEXKLLKY-UHFFFAOYSA-N	253.758	2.683	0	50	CFAA	
Cc1nc(N(C)CCC[C@@H]2CCCO2)c2[nH]ccc2n1	1857702129	ATWHZKLXKXXGPN-GFCCVEGCSA-N	274.368	2.662	0	50	CFAA	
Nc1cc(C(F)(F)F)ccc1I	2540122	KJTQOUZTJKNWGK-UHFFFAOYSA-N	287.022	2.892	0	50	CFAA	in-vitro
O=C(CSc1nc2ccccc2[nH]1)Nc1nccs1	274386	AWKYUWAFZMNBCY-UHFFFAOYSA-N	290.373	2.750	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1C(=O)Cc1cccc(C(F)F)c1	426166233	NRFUAIDBZZGKPM-AAEUAGOBSA-N	297.345	2.786	0	50	CFAA	
CCN1C(=O)c2ccc(Cl)cc2NC12CCC(O)CC2	334715498	MSTJZXDHWUVBMA-UHFFFAOYSA-N	294.782	2.859	0	50	CFAA	
CCn1c(NCc2cn(C)nc2C)nc2cc(F)ccc21	128919583	JWXLQJIRXHTKHB-UHFFFAOYSA-N	287.342	2.849	0	50	CFAA	
CN(Cc1cccc(O)c1)C(=O)c1nc2cccnc2s1	549106865	FJKWEKDTUCJCLM-UHFFFAOYSA-N	299.355	2.669	0	50	CFAA	
C[C@H](CCN(C)[C@H](C)[C@@H](C)S(C)(=O)=O)c1ccccc1	249031037	RDHRJKZXSBQHAD-RBSFLKMASA-N	297.464	2.934	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)c1	157498857	WKZZFBQSHFLDSB-NWDGAFQWSA-N	281.739	2.632	0	50	CFAA	
COCc1nc(C)cc(N[C@@H](C2CC2)[C@H]2CCCCO2)n1	585091299	ZCCMYCKFEJDRJZ-CJNGLKHVSA-N	291.395	2.691	0	50	CFAA	
c1ccc(Cn2cc(Nc3ncnc4c3CCC4)cn2)cc1	588780341	LWOWIKQJQGYLAT-UHFFFAOYSA-N	291.358	2.954	0	50	CFAA	
CC[C@H](NCc1ccc(F)cc1F)c1ncc(C(=O)O)[nH]1	904065610	UIEJXKRYMTURCG-NSHDSACASA-N	295.289	2.627	0	50	CFAA	
CCN1CC[C@H](CNCc2ccc(-n3ccnc3)cc2C)C1	1875284909	UMZPUMFMFNQGPB-MRXNPFEDSA-N	298.434	2.612	0	50	CFAA	
COC12CCC(C(=O)N[C@@H]3CSC[C@@H]3C)(CC1)CC2	1875271698	IOQXJBBNSRKYRI-CZWNDGCPSA-N	283.437	2.594	0	50	CFAA	
FC(F)(F)c1nc(N2CC[C@@H]3CCC[C@H]32)c2nc[nH]c2n1	1875288252	UDBZSPYOKCGTDO-JGVFFNPUSA-N	297.284	2.751	0	50	CFAA	
CN(C[C@@H]1C[C@H]1c1ccccc1)[C@H]1C[C@@H](C(=O)O)C1	659801835	KPYIIBHVIYTOTQ-XQLPTFJDSA-N	259.349	2.585	0	50	CFAA	
Cc1ccc(S(=O)(=O)Cc2csc(C(C)C)n2)nc1	2325731148	NASSOVYAJGGMRW-UHFFFAOYSA-N	296.417	2.944	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(C)cc2)C1	294397	NJTNWIURFFHANU-OAHLLOKOSA-N	261.365	2.770	0	50	CFAA	
COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1	294749	FTFBZINSKZOBTC-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
CCCc1nccn1S(=O)(=O)c1ccc(C)c(C)c1	297285	XYGJLMUYASOEKC-UHFFFAOYSA-N	278.377	2.689	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	397904	VHDUCGDGGIOQHQ-VXGBXAGGSA-N	261.321	2.825	0	50	CFAA	
Cc1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)s1	610300	VHCBEKYZWKDDEA-WCBMZHEXSA-N	285.438	2.634	0	50	CFAA	
CC(=O)NCCOc1c(C)cc(Br)cc1C	3005001	JBKKPBGOYOKAFX-UHFFFAOYSA-N	286.169	2.581	0	50	CFAA	
CCOC(=O)CCc1ccc(C(=O)C(F)(F)F)o1	3159071	GEPMTSDXAGFRHP-UHFFFAOYSA-N	264.199	2.520	0	50	CFAA	
CC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)(C)C	7720711	NHJOWNOGSQTGAX-UHFFFAOYSA-N	273.336	2.884	0	50	CFAA	
Brc1cccc(CNCC2CCNCC2)c1	10434660	ZLEAFTGSKYQFSO-UHFFFAOYSA-N	283.213	2.538	0	50	CFAA	
CCNC(=O)c1cc(Br)ccc1OCC	8723148	IBKPEWWSMWPAPE-UHFFFAOYSA-N	272.142	2.598	0	50	CFAA	
CCOc1cccc(CN(CC=C(C)C)CCO)c1	55344793	AXHMJJGCLXNHRB-UHFFFAOYSA-N	263.381	2.846	0	50	CFAA	
O=C(CSc1ccc(Cl)cc1)NC[C@@H]1CCCOC1	55920141	DVJBJCFTMZZXPT-NSHDSACASA-N	299.823	2.975	0	50	CFAA	
Cc1ccnc(-n2c(CCCO)nc3ccccc32)c1	65462455	PUUKKTDQWBXSEG-UHFFFAOYSA-N	267.332	2.654	0	50	CFAA	
CC(C)=CC(=O)N(CC1CCC1)C[C@@H]1CCCO1	67788645	MFDZSGAHHOQZMH-AWEZNQCLSA-N	251.370	2.760	0	50	CFAA	
C[C@@H]1CN(CC(=O)Nc2cccc3ccccc23)C[C@@H](C)O1	20572475	ZAUWVNLZXHNPOQ-ZIAGYGMSSA-N	298.386	2.888	0	50	CFAA	
Cc1cccc(NC(=O)c2c(C)c3ccccc3[nH]c2=O)n1	170624546	HVKMWZWAXHJZPG-UHFFFAOYSA-N	293.326	2.792	0	50	CFAA	
O=C(CCc1ccoc1)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O	331535793	NRAKDPQVGIMIJW-BZUAXINKSA-N	291.391	2.754	0	50	CFAA	
CC[C@H](C)Oc1cccc(OCCCN2CCOCC2)c1	20652662	JROVYETUTVLBOS-HNNXBMFYSA-N	293.407	2.965	0	50	CFAA	
O=C(Nc1cccc(NC(=O)c2ccco2)n1)c1ccco1	280509	LPTUDGPFFLNPAC-UHFFFAOYSA-N	297.270	2.772	0	50	CFAA	
CC(C)n1cc(C(=O)N2CCC[C@H]2c2nccs2)cn1	77541685	JGJNHXGTRMDKEH-LBPRGKRZSA-N	290.392	2.898	0	50	CFAA	
COc1ccc(CCC(=O)N2CCC(C)CC2)cc1OC	33359603	WJHDYICKBBYADU-UHFFFAOYSA-N	291.391	2.895	0	50	CFAA	
O=C(O)CCSCC(=O)c1ccc(OC(F)F)cc1	3893298	QAFUSUGBNWUMPV-UHFFFAOYSA-N	290.287	2.679	0	50	CFAA	
Cc1cccc([C@@H](NS(C)(=O)=O)c2ccccc2)c1	72117385	NYSLLGDMSMJLPS-HNNXBMFYSA-N	275.373	2.634	0	50	CFAA	
Cc1cnc(CSCC(=O)N(C)Cc2ccco2)s1	253400483	LGNYPOCANRDKCR-UHFFFAOYSA-N	296.417	2.936	0	50	CFAA	
C[C@@H](C1CCN(Cc2cccs2)CC1)N1CCOCC1	72480271	VTIINHJPIFIFRA-AWEZNQCLSA-N	294.464	2.681	0	50	CFAA	
CCc1onc(C)c1NC(=O)Cc1nc(C)sc1C	154081978	IESUHNMIIMQSMN-UHFFFAOYSA-N	279.365	2.800	0	50	CFAA	
CCc1oc(C(=O)N2CCC[C@H]2C2CCC2)cc1C(=O)O	261696226	SJTHSJJXEZLHDY-LBPRGKRZSA-N	291.347	2.945	0	50	CFAA	
Cc1cc(C)cc([C@@H](O)CNC2CC(OC(C)C)C2)c1	282980884	JHTAATCAVLZHAA-JCYILVPMSA-N	277.408	2.882	0	50	CFAA	
CCn1nc(CN2CCC3(CCO3)CC2)c2ccccc21	374324502	AGWHACZQMHYMFP-UHFFFAOYSA-N	285.391	2.811	0	50	CFAA	
CCCn1ccnc1-c1nccn1CC1CCOCC1	71771499	GPCFBVQYBBXITO-UHFFFAOYSA-N	274.368	2.583	0	50	CFAA	
Fc1ccccc1-c1ccc(CN2C[C@@H]3CNC[C@@H]3C2)o1	215234628	ADIBXRVDHHAAIB-BETUJISGSA-N	286.350	2.737	0	50	CFAA	
O=C1CCCCCCCN1Cc1nccn1C1CC1	95500570	WAFJQRDOYVFNPE-UHFFFAOYSA-N	261.369	2.901	0	50	CFAA	
O=C(C[C@H]1CCOC1)N1CC=C(c2ccc(F)cc2)CC1	336088405	PMIBHHVSMVWLJO-CYBMUJFWSA-N	289.350	2.868	0	50	CFAA	
Cc1cnc([C@@H](C)N2CCC[C@@H](N3CCCC3)C2)o1	336532293	XYZQWSGZCAJIMY-ZIAGYGMSSA-N	263.385	2.604	0	50	CFAA	
CC(C)(C)c1nnc(N2CCC[C@@H](c3ccncn3)C2)o1	95352145	DAIMNLBTNHMXST-LLVKDONJSA-N	287.367	2.541	0	50	CFAA	
FC(F)Cn1cc(CN2CCOCc3ccccc32)cn1	293993142	SFKAGDMLMUQUII-UHFFFAOYSA-N	293.317	2.685	0	50	CFAA	
c1cnc2c(OCCNc3ccncn3)cccc2c1	91645395	STXGSHSELLBFQS-UHFFFAOYSA-N	266.304	2.516	0	50	CFAA	
C[C@H](C1CCN(c2ccc(F)cn2)CC1)N1CCCC1	95391817	UDSDFVUDZCKJIZ-CYBMUJFWSA-N	277.387	2.921	0	50	CFAA	
CCc1cc(CN(C)CCn2cnc3ccccc32)on1	244893990	YXSCKVQHQKEIIA-UHFFFAOYSA-N	284.363	2.719	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)CCc1scnc1C	534647241	KHJUNOAGGOEGBI-LBPRGKRZSA-N	289.404	2.965	0	50	CFAA	
COCC1(CNC(=O)[C@@H]2C(C)=C2c2ccccc2)CC1	534646477	MBGGJVDQXUAISZ-OAHLLOKOSA-N	271.360	2.633	0	50	CFAA	
CC(C)(C)C[C@@H](NC[C@@H]1[C@H]2CNC[C@H]21)c1cccnc1	952971706	KYZXJPBWFXBSKU-FXUDXRNXSA-N	273.424	2.614	0	50	CFAA	
CC[C@H](CC(=O)N1CC[C@H](N)C[C@H]1C)c1ccccc1	408519169	LNHWCGYCWFUNTN-FMKPAKJESA-N	274.408	2.909	0	50	CFAA	
COc1cccc(N[C@H](CNC(C)=O)c2ccccc2)c1	170599982	NMVIKUCFFFQUGI-QGZVFWFLSA-N	284.359	2.985	0	50	CFAA	
COc1ccc(NC(=O)N(C)[C@H](CO)C(C)(C)C)cc1	170681421	SRRSNJCVEVRYNY-CYBMUJFWSA-N	280.368	2.566	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCc3ccncc32)cc(O)n1	273492254	OKWMQMWMBHPXBK-UHFFFAOYSA-N	283.331	2.509	0	50	CFAA	
CCc1ccc(CN[C@H]2CCCO[C@@H]2c2nccn2C)o1	275707223	XZCFEYBGFJOESU-GJZGRUSLSA-N	289.379	2.585	0	50	CFAA	
C[C@@H]1CCNC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1	186684472	LIQJTMWHCSBRBF-PELKAZGASA-N	287.190	2.721	0	50	CFAA	
COc1cnc(NC(=O)Cc2cccc3ccccc23)nc1	555511525	FWIHGNFSDORHQF-UHFFFAOYSA-N	293.326	2.820	0	50	CFAA	
COC[C@@H](NCCn1cc(C)cn1)c1ccc(Cl)cc1	193667365	ZWCTUMFGPAZEDE-OAHLLOKOSA-N	293.798	2.822	0	50	CFAA	
COCCOc1ccc(SCc2ccnc(N)c2)cc1	195502477	XCRVPRVJVAMHOC-UHFFFAOYSA-N	290.388	2.981	0	50	CFAA	
COc1ncccc1Cc1noc(-c2occ3c2CCC3)n1	585084325	LRQAHJZYFGEBDO-UHFFFAOYSA-N	297.314	2.813	0	50	CFAA	
COc1ccc(-c2cn(Cc3c(C)noc3C)nn2)cc1	585091465	BHPNBJOZCWIDSQ-UHFFFAOYSA-N	284.319	2.607	0	50	CFAA	
CCOC(=O)CCCCSc1ccc(C)nn1	585118429	OSOKPRKXUUPBBR-UHFFFAOYSA-N	254.355	2.611	0	50	CFAA	
C[C@H](NCc1ccns1)[C@@H](c1ccccc1)N(C)C	585117777	WJNMCDGBJXWADE-WFASDCNBSA-N	275.421	2.924	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1O)[C@H]1CCCC[C@H]1C(=O)O	1601603694	PFGQELDEBOZTJR-VHSXEESVSA-N	297.738	2.875	0	50	CFAA	
O=C(O)COc1ccc(NC(=O)C2CCCCC2)cc1	461930	ORATUMCCXZVIFM-UHFFFAOYSA-N	277.320	2.669	0	50	CFAA	
COc1cccc([C@@H](C)N(C)C(=O)c2cccc(N)n2)c1	1506418346	QMWBYNSPCIIHBT-LLVKDONJSA-N	285.347	2.506	0	50	CFAA	
c1csc(CN2CCCN(CC[C@@H]3CCOC3)CC2)c1	1529107364	ZESHOSKRVZQMHY-OAHLLOKOSA-N	294.464	2.682	0	50	CFAA	
CNC(=O)[C@@H](C)n1ccnc1-c1ccc(Cl)s1	1875243651	QQHUMLNILVQAOF-SSDOTTSWSA-N	269.757	2.572	0	50	CFAA	
CCCCN1C[C@@H](c2nc3ccccc3[nH]2)CC1=O	11735072	HTBSYPGWKSYKCS-NSHDSACASA-N	257.337	2.679	0	50	CFAA	
O=C(N[C@@H]1CCCN(CCc2ccccc2)C1)C1=CCCC1	12192502	JWNSGSMBQWUBKL-GOSISDBHSA-N	298.430	2.920	0	50	CFAA	
CCc1noc(C)c1C(=O)N[C@H]1CCCC[C@H]1C	13329533	NRVTUWGXHHRADT-SKDRFNHKSA-N	250.342	2.854	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCC[C@H](C)C2)c(C)c1	13331846	HKQYZMGPSLFBHY-ZDUSSCGKSA-N	261.365	2.941	0	50	CFAA	
CC(=O)c1cc(CNCc2cccnc2N(C)C)cs1	15070096	IMZNDLGUVUSPGF-UHFFFAOYSA-N	289.404	2.702	0	50	CFAA	
Cc1cccc(Nc2nc(N)nc([C@H]3CCCCC3=O)n2)c1	18101374	KIFXXBUXUSTJLA-LBPRGKRZSA-N	297.362	2.733	0	50	CFAA	
Cc1nc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)sc1C	19147856	LISAOIIOSGPTGW-GRYCIOLGSA-N	262.378	2.588	0	50	CFAA	
NCCNC[C@@H]1COC2(CCCCCCCCCCC2)O1	19287643	LYESBOJVXBJVBZ-MRXNPFEDSA-N	298.471	2.951	0	50	CFAA	
CCCN(CC(=N)O)c1nc(-c2ccc(C)cc2)no1	328596508	XIOHHNNMIPZSPD-UHFFFAOYSA-N	274.324	2.797	0	50	CFAA	
Cc1nnc(NC(=O)c2ccc(F)cc2Cl)n1C1CC1	253416984	KQADIZBMEUEYQE-UHFFFAOYSA-N	294.717	2.966	0	50	CFAA	
CC(C)(CCO)CN(C=O)Cc1ccccc1Cl	1875325593	QCHVQHYSAPAOHY-UHFFFAOYSA-N	269.772	2.707	0	50	CFAA	
Clc1ccc([C@H]2CN(Cc3cc[nH]n3)CCO2)cc1	155266001	FBMHFBOHPUVABQ-CQSZACIVSA-N	277.755	2.637	0	50	CFAA	
Cc1cnc(N2CCN(c3ccccc3)CC2)s1	302200144	YYBQZQGUOXPBLW-UHFFFAOYSA-N	259.378	2.778	0	50	CFAA	
C[C@](NC(=O)OC1CCCC1)(C(=O)O)c1ccccc1	312324342	CLRAVCASAVZORZ-OAHLLOKOSA-N	277.320	2.655	0	50	CFAA	
CNc1ccc(NC(=O)Nc2cccc(F)c2)cn1	328177235	MECSUOJDFBPHJG-UHFFFAOYSA-N	260.272	2.906	0	50	CFAA	
CC(=O)N1N=C2CC(C)(C)OC[C@@H]2[C@@H]1c1ccccc1	52563	QLLDOMZBHXIMGG-ZFWWWQNUSA-N	272.348	2.761	0	50	CFAA	
CCCn1ccc(=O)c2c(C(F)(F)F)nccc21	1408436	QDJYQSLEBPJPDX-UHFFFAOYSA-N	256.227	2.825	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1)[C@H]1COc2ccccc2O1	174662	NCNRBMNPRQAHFB-CXAGYDPISA-N	297.354	2.574	0	50	CFAA	biogenic
CCOC(=O)C1=C(C)N=C(SC)N[C@@H]1c1ccccc1	207186	ZRIJBDYKPYJEGF-CYBMUJFWSA-N	290.388	2.887	0	50	CFAA	
CCOC(=O)c1c(C)[nH]c2ccc(OC(C)=O)cc12	280695	BJLPFJJDYYRIQS-UHFFFAOYSA-N	261.277	2.578	0	50	CFAA	
CC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2	285680	JKZWUEPATKKPQE-UHFFFAOYSA-N	297.310	2.647	0	50	CFAA	
COc1ccc(OC)c(NC(=O)NCc2ccco2)c1	395433	DCXWCXBFJHVEPY-UHFFFAOYSA-N	276.292	2.619	0	50	CFAA	
OCCNc1nc2ccccc2nc1-c1ccccc1	2866680	IWVJKBSJJBMQJS-UHFFFAOYSA-N	265.316	2.701	0	50	CFAA	
CCCNC(=O)COc1ccc(Br)cc1C	3000535	BTHGOLYZZAKMNR-UHFFFAOYSA-N	286.169	2.663	0	50	CFAA	
CCn1cc(C(=O)O)c(=O)c2cc(-c3ccco3)ccc21	448090	IKDLXOCVUWBNMT-UHFFFAOYSA-N	283.283	2.980	0	50	CFAA	
C[C@H](NC(=O)c1cccc(Cl)c1)[C@@H]1CCCO1	6727006	XFDRJRNXYMHZIH-CABZTGNLSA-N	253.729	2.637	0	50	CFAA	
COCCN(Cc1ccc(CO)o1)Cc1ccccc1F	55243808	AEZDKWCPNGNFQL-UHFFFAOYSA-N	293.338	2.560	0	50	CFAA	
Cc1nsc(NC(=O)N2CCC3(CCCC3)C2)n1	55196218	BQKCQLVVWDLHPH-UHFFFAOYSA-N	266.370	2.645	0	50	CFAA	
Cc1nc2ncccn2c1-c1nc(Cc2ccsc2)no1	20916328	QLZLGKRQBXFZMN-UHFFFAOYSA-N	297.343	2.740	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1	101887190	OQUGSLDWHAPGGR-MRVWCRGKSA-N	257.333	2.921	0	50	CFAA	
CCC(=O)N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1	133943001	QFNAUTOJRNBZME-UHFFFAOYSA-N	275.274	2.545	0	50	CFAA	
CCCCc1n[nH]c2c1CN(c1nc(C)cnc1C)CC2	20858782	ADRSYVMPXNIQOV-UHFFFAOYSA-N	285.395	2.722	0	50	CFAA	
CC(C)N(C[C@@H](O)COc1ccccc1)C(C)C	22203574	FGTFGAKZNUNYAX-CQSZACIVSA-N	251.370	2.545	0	50	CFAA	
Cc1ccc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C)c1	23471801	YGQZJYWNJRYUID-RDJZCZTQSA-N	258.409	2.972	0	50	CFAA	
CC[C@](C)(NC(=O)[C@H]1C[C@H]1c1cccc(C)c1)C(=O)OC	248108131	RKENQCMEANDWEY-ZQIUZPCESA-N	289.375	2.556	0	50	CFAA	
CC[C@@H]1CN(Cc2cnc(-c3ccccc3)[nH]2)CCN1C	20256015	XSDSFBQKBOUZOH-MRXNPFEDSA-N	284.407	2.603	0	50	CFAA	
Cc1nc[nH]c1CN[C@H]1CCCN(CC2CCCCC2)C1	20920714	KFZOIRWSZBUNCG-INIZCTEOSA-N	290.455	2.852	0	50	CFAA	
c1cc(Nc2ccc3[nH]ncc3c2)nc(C2CC2)n1	110115040	DUVLOIHSFKYZIQ-UHFFFAOYSA-N	251.293	2.974	0	50	CFAA	
C[C@H](Sc1nncs1)C(=O)N[C@H]1CCCC[C@H]1C	251598000	BOGLQABICGZLGB-UTLUCORTSA-N	285.438	2.714	0	50	CFAA	
Cc1nnc([C@H](C)N2C[C@@H](C)O[C@H](c3ccccc3)C2)o1	230082561	MKKAWVDBZHAJQO-XUJVJEKNSA-N	287.363	2.901	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1CCc1nc2ccccc2[nH]1	67726415	IDWDTRDHVYPWQW-UHFFFAOYSA-N	292.346	2.701	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@H](C)O)C1)c1cccc(F)c1	254733452	ZWXROLOYOFKSTJ-LBNDFQBJSA-N	291.366	2.848	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)OCc1cc(=O)c(O)co1	1386582	WNPQXZVFGRQTDC-UHFFFAOYSA-N	295.678	2.748	0	50	CFAA	
CC[C@H](NC(=O)CSc1ccccn1)c1ccncc1	219204175	HOFOFKUFGFCAOR-ZDUSSCGKSA-N	287.388	2.836	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)o1	4050329	NQRLRRFOXNJEDK-UHFFFAOYSA-N	279.679	2.972	0	50	CFAA	
O=C(NC[C@@H]1CCCCS1)c1noc2c1CCCCC2	329995883	NXLGMIDEGWLYAQ-NSHDSACASA-N	294.420	2.959	0	50	CFAA	
CO[C@@H]1CCN(C(=O)c2ccc(Cl)cc2C)C1	219836448	CJANOPGRPRFWMY-LLVKDONJSA-N	253.729	2.509	0	50	CFAA	
CC[C@H](C)NC[C@@H](O)COc1ccc(Cl)c(C)c1	32119658	PLOMLGYSFVSGPV-NWDGAFQWSA-N	271.788	2.776	0	50	CFAA	
Cc1cc(Cc2nc(Cc3ccccc3Cl)no2)n[nH]1	129094595	JVOOKGXQCGRCBM-UHFFFAOYSA-N	288.738	2.936	0	50	CFAA	
Cc1nnccc1C(=O)N1CC(c2ccc(Cl)cc2)C1	334799065	BQFPYOOWWJPBLO-UHFFFAOYSA-N	287.750	2.678	0	50	CFAA	
O=c1cc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)cc[nH]1	72138726	GYTHNPCLFHDPCX-INIZCTEOSA-N	298.386	2.822	0	50	CFAA	
C[C@@H](CNC(=O)C[C@@H](C)c1ccccc1F)CC(=O)O	262122253	GQRXSOUTUPHLQX-GHMZBOCLSA-N	281.327	2.546	0	50	CFAA	
CC(C)N1CC[C@H](N(C)C(=O)c2cccc3cccnc23)C1	335582452	XOHDETVWSWQXQW-HNNXBMFYSA-N	297.402	2.790	0	50	CFAA	
FC(F)(F)[C@@H]1CN(c2nc(-c3ccccc3)no2)CCO1	71712052	HLHWBZRALOXRIO-JTQLQIEISA-N	299.252	2.504	0	50	CFAA	
Cc1cc(C(=O)N2c3ccccc3CC[C@@H]2CN(C)C)on1	336376017	HSWXSYLNZHEAJA-CQSZACIVSA-N	299.374	2.506	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)Cc2ccc3c(c2)OCO3)cn1	219157232	KAWQUCZOYBGPFH-LBPRGKRZSA-N	298.342	2.539	0	50	CFAA	
Cc1ccc2nc(C[C@@H](O)CNC(C)(C)C)ccc2c1	71771763	MLCDDFWWNVOFDQ-OAHLLOKOSA-N	272.392	2.835	0	50	CFAA	
CCc1ccc(C(=O)N2CCCC[C@@H]2CCOC)[nH]1	220083689	CQJANGQHUQIXRA-CYBMUJFWSA-N	264.369	2.608	0	50	CFAA	
CC[C@H](NC(=O)c1ccncc1)c1ncccc1C	222325536	AWVUYRMIUQZSGE-ZDUSSCGKSA-N	255.321	2.666	0	50	CFAA	
COc1ccc(-c2cnn([C@@H]3CCCCO3)c2)c(OC)n1	426619977	FHPDHBHIKSXBMY-AWEZNQCLSA-N	289.335	2.661	0	50	CFAA	
C[C@@H]1c2cccn2CCN1Cc1ccc2cn[nH]c2c1	179564641	KJLRQSRRVTXTNY-GFCCVEGCSA-N	266.348	2.941	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)C[C@H]1N(C)C	95356374	PPHIBYSSSLSGJO-DOTOQJQBSA-N	299.418	2.826	0	50	CFAA	
COCCCN(C)C[C@@H]1CCOc2ccccc2C1	95498434	FDXXMTACKXYOAR-CQSZACIVSA-N	263.381	2.596	0	50	CFAA	
CC(=O)Nc1ccc(CCOCc2ccccc2)cn1	92107097	GOFMIWVCXPCSKQ-UHFFFAOYSA-N	270.332	2.799	0	50	CFAA	
N[C@H]1CN(C(=O)C2(c3ccccc3)CCCC2)C[C@@H]1C1CC1	91847428	PCAZTQBOSXWKKS-SJORKVTESA-N	298.430	2.694	0	50	CFAA	
OC1CCN(Cc2ccc(Br)c(F)c2)CC1	230553931	VJJGWLPCWXURKF-UHFFFAOYSA-N	288.160	2.545	0	50	CFAA	
COC(=O)c1ccc(F)c(-c2ccccc2CO)c1	97757253	LFCWJQBWEFUAOX-UHFFFAOYSA-N	260.264	2.772	0	50	CFAA	
CCCn1nc(CCOC)nc1-c1cc(C)nc(C)c1	96133423	IJWPNAAWMZKBAW-UHFFFAOYSA-N	274.368	2.556	0	50	CFAA	
O=C(NCC[C@@H]1CC1(F)F)N[C@H]1C[C@]1(F)c1ccccc1	621464662	FLOWRCHGGDIHPP-DYEKYZERSA-N	298.308	2.968	0	50	CFAA	
CCCCc1nnc(NCc2ccc3c(c2)CCO3)o1	181947040	VBFUQTAVJUPWSQ-UHFFFAOYSA-N	273.336	2.959	0	50	CFAA	
O[C@H]1C[C@@H]([C@@H](Nc2cc(C3CC3)ncn2)c2ccccn2)C1	252519066	AWAOMFMRQJXULV-IIYDPXPESA-N	296.374	2.673	0	50	CFAA	
Cc1nc2c([nH]1)CC[C@@H](C(=O)Nc1sc(C)nc1C)C2	299746448	XLDRHMPDIQKJLF-SNVBAGLBSA-N	290.392	2.535	0	50	CFAA	
C[C@@H](NC1CCN(C(=O)C2CCC2)CC1)c1cccnc1	534632909	MGSMSOQWOALAKM-CYBMUJFWSA-N	287.407	2.523	0	50	CFAA	
COc1ccc(-n2ccc(-c3sc(N)nc3C)n2)cc1	299776846	MKYCTBZFYFCDHZ-UHFFFAOYSA-N	286.360	2.895	0	50	CFAA	
CCOC(=O)C[C@@H]1C[C@H](c2ccccc2)C[C@H](O)C1	1857778060	ZXFRRGJBLUUNLT-VHDGCEQUSA-N	262.349	2.884	0	50	CFAA	
CC(C)C(NC(=O)N1CC(c2ccncc2)C1)C(C)C	670460966	QOTIGIMFZSWUMV-UHFFFAOYSA-N	275.396	2.871	0	50	CFAA	
Nc1cccc(C(=O)Nc2ccc3c(n2)CCCC3)c1	685942332	OKNCSXHXNJPRGT-UHFFFAOYSA-N	267.332	2.795	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCC2)CC[C@H]1C(=O)O	1535647205	CKVRHGHNZASKIQ-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
O=C(NC[C@H]1CCCN(CCCC(F)(F)F)C1)C1CC1	952967670	CGBVNNHNRBAJFH-LLVKDONJSA-N	292.345	2.567	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)CCc2cn[nH]c2)cc1C	887320146	WHTBXXLZUYNEPR-GFCCVEGCSA-N	287.363	2.537	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)o1	885602634	URLZRBVCGKJLOS-MRVPVSSYSA-N	272.304	2.867	0	50	CFAA	
NC(=O)[C@@H]1CCCC[C@H]1NCc1ccc(Cl)cc1F	189474569	HZYUJJFVKAFJDC-DGCLKSJQSA-N	284.762	2.613	0	50	CFAA	
COc1ccc(CNC(=O)[C@H]2CCCO[C@H]2C)cc1Cl	189509385	LQMCFXVEFNTQJD-JQWIXIFHSA-N	297.782	2.780	0	50	CFAA	
Oc1cccc2c1CCC[C@H]2N[C@H]1CCCC[C@@H]1O	192364821	GUDWWJLURHPMDG-YCPHGPKFSA-N	261.365	2.663	0	50	CFAA	
CC[C@H](CNC(=O)NC[C@@H]1CC[C@@H](O)C1)c1ccccc1	195578190	ZNXZATOBBJYZRB-IIAWOOMASA-N	290.407	2.640	0	50	CFAA	
Cc1nccn1CCCNC(=O)OCc1ccccc1	585145909	JSOVSXAEYKFOBI-UHFFFAOYSA-N	273.336	2.508	0	50	CFAA	
O=C(Cc1cncc2ccccc12)N1CCCSCC1	585121780	ZPRDLTKVKYHNHV-UHFFFAOYSA-N	286.400	2.743	0	50	CFAA	
CC(=O)c1c(C)nc(C)nc1SCc1cocn1	1616034812	NXBOKXPALNSGIG-UHFFFAOYSA-N	263.322	2.576	0	50	CFAA	
CCn1nccc1C(=O)Nc1ccc(Br)cc1	1002219	ZGFOJEQSQPJFME-UHFFFAOYSA-N	294.152	2.918	0	50	CFAA	
Cc1nc(C)c(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)s1	1529190746	NZEWNYGSSJWHCH-KPWCQOOUSA-N	280.437	2.741	0	50	CFAA	
O=C(O)c1ccc2nc(COCc3ccccc3)[nH]c2c1	142732385	DAUVEHYSXHKGKU-UHFFFAOYSA-N	282.299	2.978	0	50	CFAA	
Cc1ccc(/C=C/C(=O)NCCc2ccccc2)o1	442654	ZJAYFTZSKHIXID-MDZDMXLPSA-N	255.317	2.960	0	50	CFAA	
O=C(COc1ccccc1F)Nc1ccc(F)cc1	5558771	DJNSMERWAXNTAD-UHFFFAOYSA-N	263.243	2.982	0	50	CFAA	
CN(Cc1cccc(Cl)c1)C[C@@H]1CCC(=O)N(C)C1	1772804554	ASNURXPOHVXGAY-ZDUSSCGKSA-N	280.799	2.640	0	50	CFAA	
C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1ccc(F)cc1Cl	1772706060	PRZDXOBXLNWKED-GWCFXTLKSA-N	296.773	2.674	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccccc2F)cc1	5545654	NNPHSHRXGKSYJY-UHFFFAOYSA-N	279.336	2.613	0	50	CFAA	
CC[C@@H](CCC(C)=O)COC(=O)c1ccccc1C(=O)O	5922862	HCWNFKHKKHNSSL-LBPRGKRZSA-N	292.331	2.937	0	50	CFAA	in-man
Cc1c([C@@H](C)NC(=O)/C=C/C(C)C)cnn1-c1ccccn1	11933655	NHNUZLWFQQJIMX-MMQHEFTJSA-N	298.390	2.965	0	50	CFAA	
CC1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1	13119855	PYYBFWHCEUTYRO-UHFFFAOYSA-N	286.331	2.919	0	50	CFAA	
CCOC(=O)[C@@H](C)Sc1nc2ccccc2[nH]1	13281437	BIIYNBBOZKYDQE-MRVPVSSYSA-N	250.323	2.607	0	50	CFAA	
O=C1CCN(CC2CC2)CCN1Cc1cccc(Cl)c1	14999612	YMSXCMOPQCVKGC-UHFFFAOYSA-N	292.810	2.784	0	50	CFAA	
CCCc1cc(C(=O)NC2CCN(CC)CC2)cs1	16604819	IXPIHJKEDAFEHU-UHFFFAOYSA-N	280.437	2.915	0	50	CFAA	
FC1(F)CCN(c2ccc(C(F)(F)F)nc2)C1	169725755	XPMMXRVYFNPGGC-UHFFFAOYSA-N	252.186	2.946	0	50	CFAA	
CCCC[C@@H]1CN(c2ncc(OC)cn2)C[C@H](C2CC2)O1	1875241016	LLDDKKKGQRPDRW-UKRRQHHQSA-N	291.395	2.659	0	50	CFAA	
CC1=C(C)C[C@@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=O)[C@H]2C1	100289404	FVTUEEYESFKKEX-HOTGVXAUSA-N	298.386	2.988	0	50	CFAA	
CCOC(=O)CC(=O)c1c(F)c(F)c(F)c(F)c1F	2557022	SFYYMUUQGSQVFT-UHFFFAOYSA-N	282.164	2.518	0	50	CFAA	in-vitro
CN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC[C@@H](N)C1	237098577	NAOMCFQAPYTBED-GXFFZTMASA-N	298.789	2.955	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)C2CCCCCC2)C[C@@H]1C1CC1	262254499	XDEMIDWAXTYJKH-KGLIPLIRSA-N	279.380	2.526	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)c1ccco1	267268616	ADCMGNILNMBOHV-GOEBONIOSA-N	298.386	2.920	0	50	CFAA	
Cc1csc2ncn(Cc3coc(C4CC4)n3)c(=O)c12	865368390	QGQDJXPBTDWKIA-UHFFFAOYSA-N	287.344	2.680	0	50	CFAA	
O=C(O)CCCCCC(=O)N1CCC=C(c2ccco2)C1	1875280352	VSNPMBIAEHZJIY-UHFFFAOYSA-N	291.347	2.930	0	50	CFAA	
Cc1nn(C(C)C)cc1NS(=O)(=O)c1ccccc1	1875291297	UQIDMPBLWBMTLV-UHFFFAOYSA-N	279.365	2.573	0	50	CFAA	
CC(C)c1ccc(-n2cc(-c3cncn3C)nn2)cc1	1875281379	OLYCLAXHVLUKIU-UHFFFAOYSA-N	267.336	2.791	0	50	CFAA	
O=C1CCCc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc21	1875381609	ASBGAYIEIWBPCP-RDTXWAMCSA-N	271.360	2.679	0	50	CFAA	
CC1(C)C(C(=O)Nc2ccc([C@@H]3CCCN3)nn2)C1(C)C	886085206	GQQNXJVAGMWHPP-JTQLQIEISA-N	288.395	2.522	0	50	CFAA	
C=CC(=O)Nc1cccc([C@@H](O)CC(F)(F)F)c1	1776003879	CCLLHZUSLDHNRH-JTQLQIEISA-N	259.227	2.797	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H](C(=O)O)CC[C@H]2C)cc1C	263472572	DUINYIPOOZLHIO-OCCSQVGLSA-N	275.348	2.629	0	50	CFAA	
CCc1c(C)nc2cc(-c3ccccc3)nn2c1O	100050143	JROWXNNIYBVTIV-UHFFFAOYSA-N	253.305	2.973	0	50	CFAA	
O=C(N1CCCCCC1)N1CCC[C@]2(CCCOC2)C1	641748971	REHPLVZYBLJBHL-INIZCTEOSA-N	280.412	2.875	0	50	CFAA	
Cc1cccc(NC(=O)c2c[nH]c3ccc(F)cc3c2=O)n1	16650306	RREPYVUGQJRDHC-UHFFFAOYSA-N	297.289	2.623	0	50	CFAA	
CC[C@H]1CCCCN1C(=S)NC(=O)c1ccccc1	123922	WYMCNZNJDSYOOI-ZDUSSCGKSA-N	276.405	2.966	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NCc2ccco2)cc1C	310111	GMEABWZYMRXGAC-UHFFFAOYSA-N	279.361	2.683	0	50	CFAA	
Cc1cn(S(=O)(=O)c2ccc3ccccc3c2)cn1	313647	DRPBMTDGMBBBKL-UHFFFAOYSA-N	272.329	2.582	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H]1c1ccccc1	433914	QAEXEQRCFCBJSZ-HUUCEWRRSA-N	295.338	2.835	0	50	CFAA	
CC[C@]1(C)NC(=S)N(c2ccc(Cl)cc2)N1	462514	DFEFRPSGIIEBNR-LLVKDONJSA-N	255.774	2.665	0	50	CFAA	
c1cncc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1	2436208	NNGYHIRLHINGGU-UHFFFAOYSA-N	267.244	2.527	0	50	CFAA	
Cc1ccc(CN2CCC[C@]23CCCN(C2CC2)C3=O)nc1	2356152422	IMLFFVAMLCPUHY-GOSISDBHSA-N	299.418	2.509	0	50	CFAA	
Cc1ccc(-c2noc([C@@H](C)NC(=O)C(C)C)n2)cc1	4998272	JAHLODPHDDBLQL-LLVKDONJSA-N	273.336	2.878	0	50	CFAA	
COc1ccccc1CNC(=O)Cc1ccccc1C	6730961	KESVUIABLRPHIG-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	
Cc1ccc(Cl)c(OC(C)(C)C(=O)N2CCOCC2)c1	6844516	OJCLXXMADONGKR-UHFFFAOYSA-N	297.782	2.665	0	50	CFAA	
Nc1ncnc(N[C@H]2CCCC[C@@H]2n2cccn2)c1Cl	225480280	DRAZLDIVKQBZDY-UWVGGRQHSA-N	292.774	2.505	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1C[C@H](C)N[C@@H](C)C1	246578923	COIKARZCTHFCFS-ILXRZTDVSA-N	274.408	2.697	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2ccccc2O)c1	9892041	JYZIDDSBLYZIOA-UHFFFAOYSA-N	257.289	2.718	0	50	CFAA	
COc1cccc([C@@H]2CCCN2CCCC(=O)O)c1	116339981	UUQVNJCDZQBDOX-AWEZNQCLSA-N	263.337	2.697	0	50	CFAA	
CC1(NC(=O)CSc2ncnc3ccccc23)CCC1	55175151	QQBXLRGMWOQJGH-UHFFFAOYSA-N	287.388	2.781	0	50	CFAA	
Cc1cnn(Cc2cccc(C(F)(F)F)c2)c1N	20579135	YLILCZLSYLCPJF-UHFFFAOYSA-N	255.243	2.841	0	50	CFAA	
Cn1cc(Cc2nc(C3CC3)n[nH]2)c2ccccc21	65380337	RFAUNGATVRRMRW-UHFFFAOYSA-N	252.321	2.765	0	50	CFAA	
Cc1ccnc(-n2nccc2NC(=O)[C@H]2C[C@@H]2C2CC2)c1	135674553	ZLPGTPOGUOFLNX-OLZOCXBDSA-N	282.347	2.560	0	50	CFAA	
Cc1nc2c(c(-c3cccc4ccnn34)n1)CCC2	215377865	UOCNDQHLTQEPSC-UHFFFAOYSA-N	250.305	2.588	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N(C)[C@@H](CO)C(C)(C)C)c1	153107925	KWTBBBDEFPHALB-AWEZNQCLSA-N	292.379	2.760	0	50	CFAA	
Cc1ccccc1N1CCCN(C[C@@H]2CCCNC2)CC1	72137084	NTEBIMNUANLZEA-QGZVFWFLSA-N	287.451	2.507	0	50	CFAA	
CC(C)c1cc(NC[C@H](O)c2ccccc2)n2nccc2n1	72475027	KRWNVWMDYLUTER-HNNXBMFYSA-N	296.374	2.998	0	50	CFAA	
CCCOc1ccc(CN2CC(C)(OC)C2)cc1OC	328595197	NXOSBQJGHDTWCL-UHFFFAOYSA-N	279.380	2.705	0	50	CFAA	
O=C(N[C@@H](CCc1ccccc1)C(F)(F)F)N1CCC1	253416479	FSWATBJRVZXXIS-LBPRGKRZSA-N	286.297	2.965	0	50	CFAA	
C[C@H](c1cccc(Br)c1)N1CCN(C)CC1	120079720	JCLRAUPHBNMYIV-LLVKDONJSA-N	283.213	2.758	0	50	CFAA	
CCN(CCCCO)C(=O)c1ccc2cccc(F)c2n1	216038398	DOJPLLHUIYUJIS-UHFFFAOYSA-N	290.338	2.609	0	50	CFAA	
Cn1ncc2c1CCC[C@H]2N[C@H]1CCOC2(CCCC2)C1	127046446	POPHLBFVFLXUOG-DZGCQCFKSA-N	289.423	2.879	0	50	CFAA	
CCc1nnc(CN2CC[C@H](c3ccccc3OC)C2)o1	157902407	NGMJSZJRINDHHV-LBPRGKRZSA-N	287.363	2.630	0	50	CFAA	
CCCc1cc(C(=O)N(CCO)CC2CCCCC2)no1	450765711	YNRHBZQOOPQWJH-UHFFFAOYSA-N	294.395	2.642	0	50	CFAA	
CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](N)C1	47218881	QPYZZPNFCAIMLT-CYBMUJFWSA-N	259.328	2.984	0	50	CFAA	
Cc1ccc(C(=O)N2CCOCC3(CC3)C2)c2c1CCC2	336186748	XMSBWHSXDUTAPY-UHFFFAOYSA-N	285.387	2.736	0	50	CFAA	
Cc1ccccc1CSCC(=O)NCC[C@@H]1CCOC1	223645955	VDHIMCOMRRPKNH-CQSZACIVSA-N	293.432	2.771	0	50	CFAA	
CC(C)Oc1ccc(-c2cnc3ncnn3c2)cc1	426657019	UFTZSMPZYBGRLT-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
CC(C)C[C@H](CNC(=O)OCc1ccccc1)C(=O)O	87187912	YAZAEQMKZMDWPI-CYBMUJFWSA-N	279.336	2.660	0	50	CFAA	
Cc1cc(C)n(-c2cccc(-c3ccc(C(N)=O)o3)c2)n1	426674252	LNEYSYYWNKFTFD-UHFFFAOYSA-N	281.315	2.848	0	50	CFAA	
CCn1cc(-c2c(-c3ccccc3)ncn2CC(=O)O)cn1	91707811	HQGUCHDHLZIZRI-UHFFFAOYSA-N	296.330	2.518	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC[C@@]3(C)[C@H](C2)C3(F)F)n1	292930945	TUKOEXJHZRSIGT-AAEUAGOBSA-N	283.322	2.581	0	50	CFAA	
Cc1cc(O)cc2c1O[C@@](C)(CCC(=O)O)CC2	95573679	BNVXCCQXUZCRSR-CQSZACIVSA-N	250.294	2.649	0	50	CFAA	in-vitro
COc1ccc(-c2cnn(C(F)F)c2C)c(OC)n1	426361657	GWFDUDJLIPQFBH-UHFFFAOYSA-N	269.251	2.666	0	50	CFAA	
Cc1ccc(CNC(=O)[C@H]2CC23CC3)c2cccnc12	426383180	WQLRKULBSIDXTD-CQSZACIVSA-N	266.344	2.960	0	50	CFAA	
CC[C@]1(CO)CCCN(c2ccc(Cl)cn2)C1	91876616	NRBJJWHZEFABBQ-ZDUSSCGKSA-N	254.761	2.724	0	50	CFAA	
Cc1ccn2c(-c3nc([C@@H]4CCOC4)no3)c(C)nc2c1	96132111	VZQVOUUWMLZLSS-LLVKDONJSA-N	284.319	2.505	0	50	CFAA	
Cc1ccc(Cl)c(NC(=O)N2CCCC[C@H]2CN)c1	97347038	KQIHAIPSKCMUEG-NSHDSACASA-N	281.787	2.994	0	50	CFAA	
COc1cncc(C[C@@H]2COc3ccccc3C2)c1	91451953	WOJYGSZIHSOJPL-ZDUSSCGKSA-N	255.317	2.884	0	50	CFAA	
c1ccc2c(c1)C[C@@H](Cc1ccc(NC3CC3)nn1)CO2	91391169	PVKUCIGCCOFRTR-LBPRGKRZSA-N	281.359	2.845	0	50	CFAA	
CCOc1ccccc1OCc1nnc(C2CC2)n1C	181866847	YEONJLXWZYEDSR-UHFFFAOYSA-N	273.336	2.670	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)Cc1cnn(C)c1	247377082	LFLPECOEIJSNMX-CPUCHLNUSA-N	297.402	2.756	0	50	CFAA	
CN1CC[C@H](NC(=O)c2ccccc2)[C@H]2CCCC[C@H]21	253471645	WQEACRKNPKAUDS-OWCLPIDISA-N	272.392	2.679	0	50	CFAA	
Cn1ccc(C(=O)N2CC(C)(C)[C@@H]2c2ccccc2)cc1=O	619055538	FYFDSARBDJFWDK-INIZCTEOSA-N	296.370	2.609	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1CCC[C@](C)(c2ccccc2)C1	299773089	CQZPXFWRPIENGY-SFHVURJKSA-N	297.402	2.922	0	50	CFAA	
Cc1cncc(C(=O)N[C@H](C)c2nc(C)sc2C)c1	584897596	JMGBQUHTLWAAJG-SECBINFHSA-N	275.377	2.954	0	50	CFAA	
COc1cccc2c(=O)n(CCc3ccc(C)o3)cnc12	584894993	AFZAQLRANSRTME-UHFFFAOYSA-N	284.315	2.549	0	50	CFAA	
CC[C@H](O)Cn1nc(-c2ccco2)nc1C1CCC1	670445489	KDAWCITXSLPELM-NSHDSACASA-N	261.325	2.577	0	50	CFAA	
COC[C@H](C)NCCCc1nc2ccc(Cl)cc2[nH]1	584896412	JHDYHKYLASTYNP-JTQLQIEISA-N	281.787	2.773	0	50	CFAA	
C[C@@H](NC(=O)CCN1CCCCCC1=O)C1=CCCCC1	670467478	KCEPDQRTKBFRBI-CQSZACIVSA-N	292.423	2.784	0	50	CFAA	
Cc1cc(=NC(=O)N[C@H](c2ccccn2)C2CC2)cc(C)[nH]1	1333063191	LHANYQYWDMCDJS-INIZCTEOSA-N	296.374	2.788	0	50	CFAA	
CCOC(=O)c1noc(N)c1-c1ccc(Cl)cc1	44672087	WRBSHAVXAYXIRH-UHFFFAOYSA-N	266.684	2.754	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)CCC1(F)F	1554770508	OWWIJIWLMHEECC-BDAKNGLRSA-N	293.310	2.790	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)CN[C@H]1C[C@@H]2CC[C@H]1C2	1565515053	ZXJJQEDJTAPCKI-XUJVJEKNSA-N	276.355	2.851	0	50	CFAA	
CC1CCN(CCCCNC(=O)/C=C/c2ccc[nH]2)CC1	170603006	VAYJODGCPFFBEX-VOTSOKGWSA-N	289.423	2.656	0	50	CFAA	
O=C(c1ccccc1Oc1ccccc1)N1CC[C@H](CO)C1	270352318	GPMQEZWXVUHKJO-AWEZNQCLSA-N	297.354	2.933	0	50	CFAA	
Oc1cc(F)cc(CNc2cccc3c2OCC[C@H]3O)c1	185630671	UGMUOZLCDWGYEW-OAHLLOKOSA-N	289.306	2.959	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@]2(CCCN2)C1	91302502	RNYKXNHOUZKSHQ-MRXNPFEDSA-N	274.364	2.541	0	50	CFAA	in-vitro
CCn1ccnc1NC(=O)[C@H]1CCCCN1C1CCCC1	562717117	PQQIVQBCDDPFEH-CQSZACIVSA-N	290.411	2.639	0	50	CFAA	
Cc1ncc(Cn2cnc3c(oc4ccccc43)c2=O)s1	193864123	MIZKNWYBNZLWDF-UHFFFAOYSA-N	297.339	2.956	0	50	CFAA	
O=C(NCCC1=CCCCCC1)c1cnn2ccncc12	193833500	NODHKIMNHWTGTP-UHFFFAOYSA-N	284.363	2.740	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](O)CN2C(=O)C(F)=C(C)C)c1	583614775	UKLIFNFWSVAAQT-TZMCWYRMSA-N	293.338	2.593	0	50	CFAA	
CC(C)CO[C@H](C)C(=O)NCc1nsc2ccccc12	585130432	PTXGTQVRIWJWBN-LLVKDONJSA-N	292.404	2.974	0	50	CFAA	
CNc1cc(CNC(=O)N2CCC[C@@H]2C2CCC2)ccn1	1649312711	QJRIRPHMZNNFGX-CQSZACIVSA-N	288.395	2.597	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1cc(Cl)cc(Cl)c1	38660	YDCIVHVKWOTWES-OWOJBTEDSA-N	260.076	2.573	0	50	CFAA	
O=C1CC[C@H](NCCCc2ccco2)CCN1CC1CC1	1506396554	VAUYETYPTDGBGV-HNNXBMFYSA-N	290.407	2.593	0	50	CFAA	
O=C(c1ccc(F)c(Cl)c1)N1CC(N2CCCCC2)C1	222680526	UTUMNKLRUFADCA-UHFFFAOYSA-N	296.773	2.789	0	50	CFAA	
C[C@]1(CO)CCN(Cc2ccc(Cl)cc2F)C1	225452586	DCGRQDZZIZJCAL-ZDUSSCGKSA-N	257.736	2.683	0	50	CFAA	
CC(C)[C@@H](Nc1ccc(C(F)(F)F)cn1)C(=O)O	4661720	BCFIHQUDURXWQA-SECBINFHSA-N	262.231	2.622	0	50	CFAA	in-vitro
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1F	6729283	YZCFAKAQHJXNFE-PWSUYJOCSA-N	271.357	2.683	0	50	CFAA	
COC(=O)c1cccc(C(=O)Nc2ccccc2)c1	5355511	MOXIKRILSZXZCJ-UHFFFAOYSA-N	255.273	2.726	0	50	CFAA	
COc1ccc(C(=O)CSC2=NCCS2)cc1	5720421	FUOSXUGLYLXZNQ-UHFFFAOYSA-N	267.375	2.714	0	50	CFAA	
CCCc1cc(C(=O)NCCCn2ccnc2)cs1	13745261	NTXPCVZPXSHEAJ-UHFFFAOYSA-N	277.393	2.717	0	50	CFAA	
CC1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	16577124	XUHHVBFNXGORNB-UHFFFAOYSA-N	287.812	2.902	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)Cc1cccc(Cl)c1	16577692	ZMCMHMNFZWBNCH-VIFPVBQESA-N	261.774	2.558	0	50	CFAA	
Fc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1	19361353	IEGCKXXRQJTKMW-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	19770429	ZWHRIHAICXNCJO-UHFFFAOYSA-N	294.398	2.995	0	50	CFAA	
Cc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccc(F)cc1	19821311	ACLDLQNZILRTHH-UHFFFAOYSA-N	294.289	2.685	0	50	CFAA	
Cc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)o1	12274745	ZRYHJOJXCJVWIC-UHFFFAOYSA-N	278.396	2.935	0	50	CFAA	
CN1Cc2ccccc2[C@H]1CNCc1ccc2c[nH]nc2c1	865807502	SOCLANRHYFKQJB-GOSISDBHSA-N	292.386	2.839	0	50	CFAA	
Cc1cc2c(cc1C)[C@H](NCc1nonc1C)CCCO2	872135003	BRSLRFWZVMXZFV-CQSZACIVSA-N	287.363	2.998	0	50	CFAA	
Clc1ccc(-n2ncc(CN[C@@H]3CC[C@@H]4C[C@@H]43)n2)cc1	1875264808	ILDPBCJAZZVKKW-WKPIXPDZSA-N	288.782	2.809	0	50	CFAA	
Cc1noc(-c2cccc(NC(=O)N3CCCC3)c2)n1	1875254404	GBZLJGHHNFCHRF-UHFFFAOYSA-N	272.308	2.673	0	50	CFAA	
O=C(O)[C@H]1CCN(Cc2coc3ccccc23)CC1(F)F	1875266338	ZEENBNVVKQBVLO-GFCCVEGCSA-N	295.285	2.975	0	50	CFAA	
CN1CCCN(c2ncnc3c(F)cc(Cl)cc23)CC1	1875313589	QJSLJBVYXZHWGT-UHFFFAOYSA-N	294.761	2.564	0	50	CFAA	
CC(=O)NC1CCN(C[C@H]2C(=C=C(C)C)C2(C)C)CC1	888096179	MQCJXBRXPSBKMN-INIZCTEOSA-N	276.424	2.734	0	50	CFAA	
CC1=CC[C@@H](N2CC(OCc3nnc(C(C)C)o3)C2)CC1	888103411	YUAPZMKLOPINHY-CYBMUJFWSA-N	291.395	2.893	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCN(C2CCC2)CC1	36533638	JTAWTLNMZFQPJE-UHFFFAOYSA-N	254.374	2.528	0	50	CFAA	in-vitro
CCC(=O)Nc1ccc(N[C@@H](C)C2(O)CCC2)cc1	1775993437	QPDZUHAHELNSQD-NSHDSACASA-N	262.353	2.751	0	50	CFAA	
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnn1C	4744909	RNQQYAVITNFYBS-UHFFFAOYSA-N	283.253	3.000	0	50	CFAA	
CCOc1c(CNCc2ccccn2)cccc1OC	360480	YITJWIVUMOWEBI-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
c1ccc(C2(c3ccccc3)C[C@@H]2C2=NCCN2)cc1	145	IPOBOOXFSRWSHL-MRXNPFEDSA-N	262.356	2.994	0	50	CFAA	in-man
CC1(C)OC(=O)C(C2C3CC4CC(C3)CC2C4)C(=O)O1	134569	ZAKFHBVVDQAZPC-UHFFFAOYSA-N	278.348	2.511	0	50	CFAA	
Cc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1	211168	XJFVNVRJWZHGQB-UHFFFAOYSA-N	253.305	2.777	0	50	CFAA	
CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2)cc1	374040	PZFZQYMGLNTRMW-UHFFFAOYSA-N	267.394	2.769	0	50	CFAA	
CO[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl	374303	GKWKYEFHXFIYFF-VIFPVBQESA-N	282.554	2.759	0	50	CFAA	
O=C(O)CCCc1ccc(I)cc1	402985	OGOMLUBUDYFIOG-UHFFFAOYSA-N	290.100	2.699	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	586786	MLPFDTLCMOBABK-UONOGXRCSA-N	289.331	2.719	0	50	CFAA	
Cc1cc(C)c2c(N)c(C(=O)NC(C)C)sc2n1	614420	ZFSLBQWSGJCDLL-UHFFFAOYSA-N	263.366	2.634	0	50	CFAA	
CCCCOc1ccc(/C=C/C(=O)NCCOC)cc1	1779940	YZSXYHKQIJFKGW-JXMROGBWSA-N	277.364	2.641	0	50	CFAA	
CCCCN(CC)C(=O)c1ccc(OC(C)=O)cc1	2751954	UJHJMPZXXDIXOO-UHFFFAOYSA-N	263.337	2.874	0	50	CFAA	
O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12	2815535	USGVPHMVQJFJJD-UHFFFAOYSA-N	292.338	2.710	0	50	CFAA	biogenic,in-vivo
Cc1cccc(C)c1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	4134013	PVYMNIJDLNZWFT-CHWSQXEVSA-N	273.332	2.909	0	50	CFAA	
C[C@@H]1CCc2c(sc3[nH]c(=S)[nH]c(=O)c23)C1	4626239	YKCFHYYFCDDLKE-RXMQYKEDSA-N	252.364	2.772	0	50	CFAA	
COCCOc1cccc(NC(=O)c2ccccc2)c1	10155010	UJNLSERFGRLUEM-UHFFFAOYSA-N	271.316	2.964	0	50	CFAA	
Cc1ncsc1CN(C)Cc1ccc(C(=O)O)s1	111671005	SSPVREWICRXRPP-UHFFFAOYSA-N	282.390	2.843	0	50	CFAA	
Oc1cc(C(F)(F)C(F)F)nn1-c1ccccc1	100639939	AZVBBGUZOWLMIJ-UHFFFAOYSA-N	260.190	2.935	0	50	CFAA	
O=C(NCc1ccccc1OC1CCC1)c1cncc(O)c1	118528857	CEWPCQBYNGWIMP-UHFFFAOYSA-N	298.342	2.649	0	50	CFAA	
O=S(=O)(CC1CC1)c1ccc(Br)cc1	118841773	HSMCRALZDRREHE-UHFFFAOYSA-N	275.167	2.633	0	50	CFAA	
Cc1cnccc1NCCNC1CCN(CC(C)C)CC1	67713640	MFYJWHIZRXXQDA-UHFFFAOYSA-N	290.455	2.512	0	50	CFAA	
Cc1cnc(CN2CCC[C@H]2C[C@@H](O)c2ccccc2)cn1	229837068	BFPYAWIHXQWPTL-ZWKOTPCHSA-N	297.402	2.873	0	50	CFAA	
CC(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O	147426447	ZOGDKPNNHMHRGE-HUUCEWRRSA-N	261.365	2.865	0	50	CFAA	
Cc1ccccc1O[C@H](C)CC[C@@H](C)NCCO	2931858	QFKMWHPIUDSPJK-ZIAGYGMSSA-N	251.370	2.513	0	50	CFAA	
CC(C)c1cc(N2CC(Oc3ccccc3)C2)ncn1	602600995	IUFSBHZJUDUDBW-UHFFFAOYSA-N	269.348	2.868	0	50	CFAA	
CCC(=O)N1CCC(C(=O)Nc2ccc(CC)cc2)CC1	35655472	ZYNNUWBLSZHRTI-UHFFFAOYSA-N	288.391	2.836	0	50	CFAA	
C[C@H]1COCCN(C(=O)/C=C/c2ccc3ccccc3n2)C1	363446679	NQKQWHKWDSIQQL-MYSGNRETSA-N	296.370	2.743	0	50	CFAA	
C=Cn1c(C=O)cc2c1CCN(Cc1ccccc1)C2	34792343	GQDCUGIFPKHFCS-UHFFFAOYSA-N	266.344	2.959	0	50	CFAA	
Cc1cc(CN(C)Cc2n[nH]c3c2CCCCC3)on1	214957103	GYDBOBFONAZSRD-UHFFFAOYSA-N	274.368	2.607	0	50	CFAA	
CN(Cc1nccn1Cc1ccccc1)[C@H]1CCSC1	120006976	IPEABQOKXZSLBU-HNNXBMFYSA-N	287.432	2.869	0	50	CFAA	
C[C@@H](O)C(=O)N1Cc2ccccc2-c2ccccc2C1	156133801	KDYHSHZGUGXDFZ-GFCCVEGCSA-N	267.328	2.577	0	50	CFAA	
C[C@@H]1c2ccccc2O[C@@H]1CNC(=O)c1ocnc1C1CC1	368259742	FBFBMSNFKQMERY-QMTHXVAHSA-N	298.342	2.847	0	50	CFAA	
C=CC(=O)NCCC(=O)N1CC[C@@H](CC(C)(C)C)C1(C)C	490762267	XISQVAHRCPCLRS-ZDUSSCGKSA-N	294.439	2.742	0	50	CFAA	
C[C@H](CC(=O)NCc1cccnc1)c1ccccc1	39709588	AKVYFGOSSDGFFJ-CYBMUJFWSA-N	254.333	2.892	0	50	CFAA	
CC(C)[C@H]1N(C(=O)c2ccccc2)CC12CCOCC2	334817606	NHYMGOWYHUVJTD-OAHLLOKOSA-N	273.376	2.964	0	50	CFAA	
O=C(O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12	32916822	NALYKCAPMIMICB-HZPDHXFCSA-N	293.322	2.608	0	50	CFAA	
c1nc(N2CCCC2)cc(N2CCC[C@@H](C3CC3)C2)n1	377142783	RMPDTDUJRHQZFJ-CQSZACIVSA-N	272.396	2.703	0	50	CFAA	
Cc1cc(NC[C@@H](C)Oc2cccnc2)n2nc(C)cc2n1	72440141	WVIAUAPMILMNFF-CYBMUJFWSA-N	297.362	2.621	0	50	CFAA	
Cc1nc(CN2CC[C@]3(CCCO3)CCC2=O)cs1	72145577	QARPJCHAKIGJIW-AWEZNQCLSA-N	280.393	2.513	0	50	CFAA	
Cc1ccc(C)c([C@H](O)CN2CCC[C@H]2C(C)(C)O)c1	242048153	VTIIUUBKLZEWLN-CVEARBPZSA-N	277.408	2.572	0	50	CFAA	
CCc1nc(C)cc(NC2CCN(CC3CC3)CC2)n1	285965275	ATMFRBCCPYXQCG-UHFFFAOYSA-N	274.412	2.634	0	50	CFAA	
C[C@H](CC1CCCC1)C(=O)N[C@H]1CCc2cncn2C1	606442680	ZEOMKWTZESNADR-OCCSQVGLSA-N	275.396	2.531	0	50	CFAA	
Cc1ccc(NN2C(=O)c3ccccc3C2=O)c(C)c1	139754619	YVLYFDOCUPJMSN-UHFFFAOYSA-N	266.300	2.927	0	50	CFAA	
Fc1cc2ncnc(NCC3CCOCC3)c2cc1F	174711681	KGFUXMMDAFTXLF-UHFFFAOYSA-N	279.290	2.747	0	50	CFAA	
CC(C)(C)C(=O)N[C@@H]1CCOC[C@H]1OCc1ccccc1	220509472	IHKRASBCGFGPHJ-HUUCEWRRSA-N	291.391	2.523	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CC[C@@H](CN)C1	178582440	QFBHOHYLXNLKQO-NSHDSACASA-N	293.436	2.530	0	50	CFAA	
CCCCn1nc(Cc2cccs2)nc1-c1cn[nH]n1	96133122	DNXJPVYYCLSINT-UHFFFAOYSA-N	288.380	2.516	0	50	CFAA	
O=C(O)c1cc(F)c(Cl)c(Br)c1	95830512	CLXLNVHYXWMAAZ-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
Cc1nnc([C@H](C)NC(=O)c2cc3c(s2)CCCC3)o1	91965577	LCWXARORHAFUBE-QMMMGPOBSA-N	291.376	2.809	0	50	CFAA	
Cc1nc([C@@H]2CCOC2)nn1-c1cccc(Cl)c1	97347354	BKRQBIMBPYFCHX-SNVBAGLBSA-N	263.728	2.733	0	50	CFAA	
COc1cc(F)c(CN2CC[C@](C)(O)[C@H](C)C2)c(F)c1	92022011	DIMPAELGPZUPOF-BMIGLBTASA-N	285.334	2.566	0	50	CFAA	
CCCOc1cccc(-c2nc3c([nH]2)CCNC3)c1	95353994	QLHOVXJOJHIWMT-UHFFFAOYSA-N	257.337	2.511	0	50	CFAA	
CCCN1C[C@H]2CC[C@@H]1CN(c1ncccc1F)C2	95373863	UPBAIQKGYHVUPF-CHWSQXEVSA-N	263.360	2.531	0	50	CFAA	
Cc1cc(N2CCN(c3ccncc3F)CC2)cc(C)n1	95522279	XFDHBIQJDWAIHK-UHFFFAOYSA-N	286.354	2.559	0	50	CFAA	
C1C[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]2[C@H]1OC[C@]51[C@@H]2[C@@H]5CC[C@H]6OC[C@@]31[C@H]([C@H]56)[C@H]42	253596560	SSSGBEHAQQWICI-IJEMTBNLSA-N	296.410	2.574	0	50	CFAA	
COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2CO)cc1	252481390	CKJNBFHVKVYIDL-HKUYNNGSSA-N	297.398	2.903	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C[C@@H](C)CC(C)C)C1	252537781	MHWLXAGRVWUKOX-UONOGXRCSA-N	255.402	2.944	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@@]41[C@H]4CC[C@@H](C4)[C@]321	257358542	VBNYPFIXTSGZTF-CFKKRLCDSA-N	298.407	2.895	0	50	CFAA	
CC[C@H](NC(=O)Cc1c(C)n[nH]c1C)c1ncccc1C	534644055	HHVVEVRYSHODIZ-AWEZNQCLSA-N	286.379	2.540	0	50	CFAA	
C[C@H](Cn1cncn1)NC1(Cc2ccc(Cl)cc2)CC1	534662643	DCHGWMGNCBPYOK-GFCCVEGCSA-N	290.798	2.685	0	50	CFAA	
Cc1ccc(OC2CN(C(=O)c3cc[nH]c3C)C2)cc1	670451982	CAYRFAFBMAXFLK-UHFFFAOYSA-N	270.332	2.535	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCc2cnc(C)c(C)c2)n1	670449728	RADQVPBNCZGBHM-ZDUSSCGKSA-N	272.396	2.690	0	50	CFAA	
Clc1cnccc1CN1CCO[C@@H]2CCCC[C@H]21	245289955	GHGXUKWSOROJLP-ZIAGYGMSSA-N	266.772	2.878	0	50	CFAA	
COc1cccc(Cc2noc([C@@H]3C[C@@H]4C[C@H](N)[C@@H]4C3)n2)c1	1553313401	CXFTYGBVKDEPBJ-GBOPCIDUSA-N	299.374	2.510	0	50	CFAA	
CCc1nn(C)cc1CNc1cnccc1N1CCCC1	170609075	LVCHNGHZPTWPQQ-UHFFFAOYSA-N	285.395	2.590	0	50	CFAA	
CC1(C(=O)N2CCC(C(=O)O)CC2)CCC(F)(F)CC1	630097089	GQUSIGGKWJDDKP-UHFFFAOYSA-N	289.322	2.525	0	50	CFAA	
OCCOc1ccc(Nc2nc3ccccc3o2)cc1	301253153	SJPQPCWEGIZWCQ-UHFFFAOYSA-N	270.288	2.943	0	50	CFAA	
COc1cc(Br)cc2[nH]c(C(=O)O)cc12	211999587	ZHXDRKKSFBJBMU-UHFFFAOYSA-N	270.082	2.637	0	50	CFAA	
O=C1OCCN1CCCN[C@H]1CCC[C@H](C(F)(F)F)C1	189313452	AXDNOQXRSXXTSF-QWRGUYRKSA-N	294.317	2.539	0	50	CFAA	
CCn1cc(C2CCN(C(=O)NCC=C(C)C)CC2)cn1	190691689	BKRVAYCQNKWDMT-UHFFFAOYSA-N	290.411	2.758	0	50	CFAA	
CCN1C(=O)N[C@H]2C[C@@]1(C)Oc1c(F)cc(F)cc12	1615612351	HEMSDEBRJAUVEW-GXFFZTMASA-N	268.263	2.550	0	50	CFAA	
CCc1cnn([C@@](C)(CCCC(F)(F)F)C(=O)O)c1	1776006982	DEGHXJMZJBQYGM-NSHDSACASA-N	278.274	2.978	0	50	CFAA	
Fc1cccnc1N1CCC(Oc2ccncc2)CC1	1506400096	SXOTWSULUTYHIN-UHFFFAOYSA-N	273.311	2.664	0	50	CFAA	
O=C1OC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2	72012	RKXHYEBOSSBZSH-MDWZMJQESA-N	293.278	2.760	0	50	CFAA	
CC(C)C[C@@H]1CN2CCc3cc(O)c(O)cc3[C@H]2CC1=O	200728630	HKXSWCIZVQFEQQ-TZMCWYRMSA-N	289.375	2.632	0	50	CFAA	in-vitro
CC[C@@H]1CCCN(C(=O)[C@H](C)c2c(C)n[nH]c2C)C1	131142284	PLWQPVSGIWGKQM-ZWNOBZJWSA-N	263.385	2.779	0	50	CFAA	
Cc1nsnc1C(=O)N(C)Cc1csc(C(C)C)n1	1775984395	RSSYZLXRXXAVSL-UHFFFAOYSA-N	296.421	2.699	0	50	CFAA	
CC(C)CCC[C@@H]1CN(c2ccnc(CO)c2)CCO1	14980373	XRKHPMDMISFPRQ-MRXNPFEDSA-N	278.396	2.605	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1C	16506268	QIPLTELYTWTNBT-UHFFFAOYSA-N	288.391	2.938	0	50	CFAA	
Sc1n[nH]c(-c2cccc(Br)c2)n1	17946037	ALETZOQAGIEADS-UHFFFAOYSA-N	256.128	2.523	0	50	CFAA	
CN(C)CCN(C)Cc1ccc(Cl)cc1Cl	19606993	VSVOXNSOXGKKTN-UHFFFAOYSA-N	261.196	2.987	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1	169618799	LIFDKVOAEFAFNW-VQISRLSMSA-N	285.343	2.815	0	50	CFAA	
COc1cccc([C@@H]2CCN2C(=O)c2cc[nH]c2C)c1	1857686440	WYEGXIVLKMLVKC-HNNXBMFYSA-N	270.332	2.919	0	50	CFAA	
Cc1nc([C@@]2(c3cccs3)CC2(C)C)n(CCCO)n1	1857727941	GSBUKHIBETWPOM-HNNXBMFYSA-N	291.420	2.746	0	50	CFAA	
Cc1ncn(Cc2cc(F)ccc2OC(F)F)c(=O)c1C	657257793	FCKUPXFTZCZVAW-UHFFFAOYSA-N	298.264	2.649	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)CN2Cc1coc(-c2ccccc2)n1	248107162	GBEJEMGRXNXPFC-PBHICJAKSA-N	297.402	2.868	0	50	CFAA	
CC(C)c1nn(C)cc1-c1ccc(CC(=O)O)c(O)c1	901001415	UUZJBJZVUXEZAW-UHFFFAOYSA-N	274.320	2.543	0	50	CFAA	
c1ccc(CN2C[C@@H]3C[C@H]2CN3CCc2cncs2)cc1	931490621	HSBAROMJXLACIX-HOTGVXAUSA-N	299.443	2.644	0	50	CFAA	
COc1ncncc1-c1ccc2c(c1)N1CCC[C@@H]1CN2	1875283260	LLXNBKQMTZFYFF-GFCCVEGCSA-N	282.347	2.547	0	50	CFAA	
CCc1ncnc(N[C@H]2CCc3ncsc3C2)c1F	1875287087	UWINCLNRYHZSHZ-QMMMGPOBSA-N	278.356	2.604	0	50	CFAA	
O=C(NC[C@@H]1CC(C2CC2)=NO1)[C@@H]1CCCc2ccccc21	1875299884	ZDCUVZQFQOAFTP-GOEBONIOSA-N	298.386	2.778	0	50	CFAA	
CC1=NO[C@H](CNCc2cccc(Br)c2)C1	877871072	JTJXFSFAENAMMR-LBPRGKRZSA-N	283.169	2.704	0	50	CFAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCc2ccc(O)cc2C1	252415915	MJCOFSNJIUGDKW-RBOXIYTFSA-N	271.360	2.713	0	50	CFAA	
COc1cc(CNC(=O)OCC(C)C)cc(OC)c1OC	91921	OEFLVQUBOAWACA-UHFFFAOYSA-N	297.351	2.595	0	50	CFAA	
O=S(=O)(Nc1ccccn1)c1ccccc1Cl	295264	MERVJTPMBGNSTR-UHFFFAOYSA-N	268.725	2.536	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@H](c2sccc2C)NC(=O)N1	133153	AMZJFZSJTCDTSK-LLVKDONJSA-N	294.376	2.636	0	50	CFAA	
CC(C)(C)C(=O)CC(=O)Nc1ccc(Cl)c(N)c1	436281	NSSCXWVTHCKMIM-UHFFFAOYSA-N	268.744	2.866	0	50	CFAA	
COc1ccc(-c2nnnn2CCc2ccccc2)cc1	468566	MPLKOSRBSFIIJD-UHFFFAOYSA-N	280.331	2.591	0	50	CFAA	
C[C@@H](C(=O)N1CCCC1)N1C(=O)c2cccc3cccc1c23	1058510	CNURAIUSDXNPDS-LBPRGKRZSA-N	294.354	2.811	0	50	CFAA	
COc1ccc(C(=O)NC(=O)Nc2ccccc2)cc1	1719442	LYWLRCKCGGOCFX-UHFFFAOYSA-N	270.288	2.657	0	50	CFAA	
CCN(CC)C(=O)CSc1nc2ccc(OC)cc2[nH]1	4252332	JLFUACFPPLRCIE-UHFFFAOYSA-N	293.392	2.532	0	50	CFAA	
COc1ccc(S(=O)(=O)NC(C)C)c2ccccc12	4667085	OZRSCETXFQZGNK-UHFFFAOYSA-N	279.361	2.535	0	50	CFAA	
CCc1ccc(N[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1	101128692	VCLABCPKVAUGLP-MRXNPFEDSA-N	294.354	2.993	0	50	CFAA	
O=C1O[C@@H]2C=CC=C[C@@H]2C(O)=C1Cc1ccccc1	109868856	OJHFUJGQLLLBMR-GXTWGEPZSA-N	254.285	2.709	0	50	CFAA	
Cc1cc(C)n([C@H](C)c2nc(Cc3ccccc3)n[nH]2)n1	65433727	IBZUXYLZFCWCSS-CYBMUJFWSA-N	281.363	2.818	0	50	CFAA	
Cc1nc(CN(C)C[C@@H]2CCN(c3ccccc3)C2)c[nH]1	65398706	AMTWMAAKGKAGMN-HNNXBMFYSA-N	284.407	2.676	0	50	CFAA	
COc1ccc(-c2cccc3c2O[C@H](CN)C3)cc1F	67966541	HSQBYAMLGRKPKO-LBPRGKRZSA-N	273.307	2.764	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)[C@H]1C	118282493	KPODUTRDRLMWFN-PJSNJIKXSA-N	251.395	2.551	0	50	CFAA	
CCN1CCN(CCCOc2cccc(C)c2C)CC1	20390190	AWNLAHWDXSRCGO-UHFFFAOYSA-N	276.424	2.710	0	50	CFAA	
C[C@]1(O)CCCCN(C(=O)OCc2ccccc2)C1	110916286	VRURZGYOOPPNNT-HNNXBMFYSA-N	263.337	2.560	0	50	CFAA	
CCc1ncc2c(n1)CN(c1ncccc1C(F)(F)F)C2	67678741	UNUWEOHHNAFPEK-UHFFFAOYSA-N	294.280	2.973	0	50	CFAA	
CCCc1cc(CN(C)C(=O)c2cccs2)n[nH]1	67642134	ZILVOXNKOANKLG-UHFFFAOYSA-N	263.366	2.696	0	50	CFAA	
O=C(O)C1(c2ccc(OCc3ccccc3)cn2)CC1	306145226	QMRDIJFMUXQKKZ-UHFFFAOYSA-N	269.300	2.777	0	50	CFAA	
COC(=O)c1cc(Br)c(Br)o1	399962	OIOPUTCGINQNRL-UHFFFAOYSA-N	283.903	2.591	0	50	CFAA	biogenic
COc1ccccc1NC(=O)c1c(Cl)c(C)nn1C	355949	OKAWSOSDTOQAEN-UHFFFAOYSA-N	279.727	2.643	0	50	CFAA	
Nc1ccc(Br)cc1Br	404349	DYSRXWYRUJCNFI-UHFFFAOYSA-N	250.921	2.794	0	50	CFAA	biogenic,in-vitro
CN(C[C@H]1CCc2nccn2C1)[C@@H](C(=N)O)c1ccccc1	328627208	FVWMUIWDQWTPLL-CZUORRHYSA-N	298.390	2.654	0	50	CFAA	
Cc1nc(NCc2ccco2)nc2c1C(=O)C[C@H](C)C2	4195667	VRCGKXHJRXWIKQ-SECBINFHSA-N	271.320	2.755	0	50	CFAA	
CNC(=O)c1ccc(OC)c(-c2ccnc3c2ccn3C)c1	77487468	PMGUGPCPPNKMTA-UHFFFAOYSA-N	295.342	2.609	0	50	CFAA	
O=C(O)c1cccc2c1CN(Cc1ccccc1)C2	30678439	FCHOYDWTQYAPDZ-UHFFFAOYSA-N	253.301	2.901	0	50	CFAA	
O=C(Cn1ccnc1)N1CCCC[C@H]1CCc1ccccc1	77440192	VKBKGFWHWASMMP-KRWDZBQOSA-N	297.402	2.897	0	50	CFAA	
CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3C)c1	72117287	QOBPMRMGMMQDDW-ZDUSSCGKSA-N	285.347	2.601	0	50	CFAA	
O=c1[nH]cccc1-c1cc(O)cc(CC[C@H]2CCCCN2)c1	71763433	JCXIKLNGTNQUTI-OAHLLOKOSA-N	298.386	2.822	0	50	CFAA	
COc1ccc([C@H](C)Cc2nc(C3(N)CCC3)no2)cc1	262030740	XCCQVLIUTXTKRE-LLVKDONJSA-N	287.363	2.762	0	50	CFAA	
Cc1ccc(CN2CCC3(CC2)COC(=O)O3)c(F)c1F	216245383	JZEVXMYJWXEREH-UHFFFAOYSA-N	297.301	2.775	0	50	CFAA	
CCc1ncnc(N2CC[C@H](O)c3ccccc3C2)c1F	375890285	MTEBSEKRIBITJQ-AWEZNQCLSA-N	287.338	2.622	0	50	CFAA	
C[C@@H]1CCCC[C@H]1n1ccc2c(cnc3ccnn32)c1=O	40387553	ZHYBNBSWRSMHFG-DGCLKSJQSA-N	282.347	2.795	0	50	CFAA	
Cn1nccc1[C@H]1OCC[C@@H]1NCc1cccc2cc[nH]c12	284890517	ZZZZVLGVXYVTNQ-YOEHRIQHSA-N	296.374	2.521	0	50	CFAA	
CC[C@@H](C(=O)N(C)c1cc(C)cc(C)c1)N1CCCC1=O	174222424	XOWHTFJNRYLRFG-HNNXBMFYSA-N	288.391	2.667	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](c2ccccc2)C1	44136293	KTKQDEYFBRXGAI-KGLIPLIRSA-N	276.380	2.738	0	50	CFAA	
CCCN(CCOC)C(=O)NCc1cc(F)ccc1C	426728092	AFYCKEOJDIZLDM-UHFFFAOYSA-N	282.359	2.702	0	50	CFAA	
CC1(C)CN(c2cncc(C(=O)O)n2)C[C@@H]1c1ccccc1	426690350	UIIHDARNOMFUJA-CYBMUJFWSA-N	297.358	2.805	0	50	CFAA	
CC(C)SCC(=O)N(C)[C@H](C)c1ccncc1	221283845	WLHSFPZTYMNHIM-LLVKDONJSA-N	252.383	2.743	0	50	CFAA	
CC[C@@H](NC(=O)NCCF)c1nc2ccc(C)cc2[nH]1	426647430	YROARZHPWHMXPP-SNVBAGLBSA-N	278.331	2.591	0	50	CFAA	
COC(=O)/C=C/[C@@]1(C)C(=O)C=C(OCC(C)C)C[C@@H]1C	43762434	KNELYAITCJKAPZ-SYWHHGDHSA-N	280.364	2.887	0	50	CFAA	
COc1cc(Br)nc(C(F)(F)F)c1	238459615	YDICSTOCGXWVOD-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
c1ccc(CCCNc2nccc(-c3ccncc3)n2)nc1	96150811	LESHAWJPLUIWLK-UHFFFAOYSA-N	291.358	2.978	0	50	CFAA	
Cc1nc(N)nc(N[C@H](c2cccnc2)C(C)C)c1C	91526234	CAGDYOXTNZNVDF-ZDUSSCGKSA-N	271.368	2.880	0	50	CFAA	
CCCn1ncnc1-c1cccc(-n2cccn2)c1	96161793	OCNSFWZZUGYLTE-UHFFFAOYSA-N	253.309	2.541	0	50	CFAA	
Cc1nc(C)c(CNc2ncc(Cl)cn2)s1	267078701	JWQVXPJPULGFMT-UHFFFAOYSA-N	254.746	2.815	0	50	CFAA	
CN(Cc1ccc2cc(O)ccc2c1)Cc1cc[nH]n1	97272433	NNUDRLHNDGCFHL-UHFFFAOYSA-N	267.332	2.901	0	50	CFAA	
COc1ccccc1OCCCN1CCCO[C@@H](C)C1	244691848	JKAJZAKJRFQJLP-AWEZNQCLSA-N	279.380	2.575	0	50	CFAA	
C[C@H](NC[C@@H](O)Cn1cccn1)c1ccc2ccccc2c1	181507684	FJQMOSMNJOJJOC-KBXCAEBGSA-N	295.386	2.748	0	50	CFAA	
C[C@@]1(CNC(=O)Nc2cccnn2)CCCc2ccccc21	182028829	RVFYBWZFTNZGDT-KRWDZBQOSA-N	296.374	2.892	0	50	CFAA	
Cc1cc(-c2cccc3ccnn23)nc(C)c1C(=O)O	534586228	GOUNWEVUCJBPIS-UHFFFAOYSA-N	267.288	2.711	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCC2(CC1)CC(N)C2	261506734	ANHFERFGLLIWHF-UHFFFAOYSA-N	254.374	2.561	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)Nc1ccc2cccnc2c1	299789542	ZENAIHWHHIPONO-GFCCVEGCSA-N	285.347	2.783	0	50	CFAA	
Cc1ncc(CN2CCOc3ccc(Cl)cc3C2)[nH]1	670455819	HELRUETVWWZVCT-UHFFFAOYSA-N	277.755	2.766	0	50	CFAA	
CC(C)Cn1cncc1CNCc1ccc(-c2cc[nH]n2)o1	952986695	ALJWNZRUZZMVPI-UHFFFAOYSA-N	299.378	2.812	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@](C)(C(=O)O)C1)c1ccc(F)cc1	269045133	SFZQXWXCQBZIQU-SOGBHIHOSA-N	291.322	2.552	0	50	CFAA	
C[C@H]1COc2ccccc2N1C(=O)c1cnn(C2CC2)c1	636932770	JWXONXWYKHWWDI-NSHDSACASA-N	283.331	2.646	0	50	CFAA	
OCC[C@@H]1CCN(CCCc2cncc3ccccc23)C1	408525508	LWKYZNIOCFRYFV-HNNXBMFYSA-N	284.403	2.872	0	50	CFAA	
CCN(Cc1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1)C1CC1	190401724	UATWOAOLIYARFQ-JSGCOSHPSA-N	293.411	2.973	0	50	CFAA	
C[C@H](Nc1ccccc1CN1CCNC1=O)C1CCC1	192703748	ZKVYIFDAKMTXGA-LBPRGKRZSA-N	273.380	2.812	0	50	CFAA	
CC[C@H]1CCCC[C@@H]1NC(=O)NCCC1CCNCC1	652132432	JYCGAXKFTHQNDW-GJZGRUSLSA-N	281.444	2.644	0	50	CFAA	
Cc1nnc(COc2cccc(OC3CC3)c2)s1	664136812	VVNGVKPANLXOBM-UHFFFAOYSA-N	262.334	2.967	0	50	CFAA	
Cc1ccc(C2CC2)c(C(=O)N2CCn3cnnc3[C@H]2C)c1	577390902	JEHWZAQTYVCGEY-GFCCVEGCSA-N	296.374	2.681	0	50	CFAA	
O=C(O)c1coc(CN2CCC[C@H]2c2ccccc2)n1	579119568	RKWNYOZEOXPJRB-ZDUSSCGKSA-N	272.304	2.710	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1)c1cc(O)n[nH]1	585131504	XMOKNSNJANRSSK-OUAUKWLOSA-N	279.384	2.755	0	50	CFAA	
COC[C@H]1CC[C@H]1NC(=O)CCCc1cc(F)ccc1F	1614998564	GFJXMHKAHMTQMD-IUODEOHRSA-N	297.345	2.829	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)N(C(=O)c2sccc2Cl)C1	1857530531	OKYAVYCGQPUVKF-VXNVDRBHSA-N	287.768	2.727	0	50	CFAA	
CC(C)N1CCC(CC(=O)N(C)CC2CCC2)CC1	1506395976	CGIMHQWPKHTVHM-UHFFFAOYSA-N	266.429	2.755	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1ccc2c(c1)ncn2C	1506409772	STRPCPMTYQHXDA-UHFFFAOYSA-N	284.319	2.684	0	50	CFAA	
OCCN(Cc1ncc[nH]1)Cc1ccccc1-c1ccco1	1704311370	GTGXFCQOGGHLON-UHFFFAOYSA-N	297.358	2.664	0	50	CFAA	
CNCC(=O)Nc1ccc(C)cc1SC(F)(F)F	154327529	YJUZQDSJQGBFLJ-UHFFFAOYSA-N	278.299	2.765	0	50	CFAA	
Cc1cnc(Br)cc1Br	35569801	JCITVZBBBIRQER-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
CCN(C(=O)[C@@H]1CC[C@H](C(=O)O)C1)c1cccc(C)c1	233422110	AJINOABDVHLCLN-OLZOCXBDSA-N	275.348	2.849	0	50	CFAA	
CCc1nnc(NC(=O)[C@H](C)Oc2ccccc2C)s1	13746597	NKYFUEMQHAAATF-JTQLQIEISA-N	291.376	2.815	0	50	CFAA	
COc1cnc(C)cc1C(=O)N1CC[C@@H]1c1ccccc1	1857697862	AACIOVSXFWCDPV-OAHLLOKOSA-N	282.343	2.986	0	50	CFAA	
NCCC[C@H](C(=O)O)C(=O)c1ccccc1-c1ccccc1	4237586	PWXAZRIILJDHMT-INIZCTEOSA-N	297.354	2.976	0	50	CFAA	in-vitro
CNc1ccccc1C(=O)N[C@H]1C[C@](C)(OC)C1(C)C	332495712	YWVTVHRGYMVFDF-BBRMVZONSA-N	276.380	2.662	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN[C@H](c2ccccc2)C1	19850518	HRRFJZULVYGVNJ-ZDUSSCGKSA-N	262.353	2.568	0	50	CFAA	in-vitro
CC(C)(NC(=O)C1=COCC1)c1ccc(F)cc1F	924586415	JMDWOJCZYNYIPK-UHFFFAOYSA-N	267.275	2.620	0	50	CFAA	
CC[C@](C)(O)CNc1cccc(-n2cnc3ccccc32)n1	1119939186	QQFVCAJGPNMSHO-KRWDZBQOSA-N	296.374	2.993	0	50	CFAA	
Cc1[nH]nc2c1CCCN2Cc1nc(-c2ccccc2)no1	934306939	UIFHLOHLPCLDEK-UHFFFAOYSA-N	295.346	2.721	0	50	CFAA	
O=C(NC[C@@H]1C[C@H]1c1cccnc1)c1ccc2c(c1)CCO2	847153547	ATCVYQDGLITIGK-HOTGVXAUSA-N	294.354	2.550	0	50	CFAA	
Cc1cnccc1CCN1CCCC[C@@H]1c1ncccn1	952883468	XQYFJLHVQYAPGW-MRXNPFEDSA-N	282.391	2.950	0	50	CFAA	
Cc1cc(N2CCC[C@@H](c3ccncc3)CC2)ncn1	952993522	IEAJBCGMVFTCOI-CQSZACIVSA-N	268.364	2.954	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)NN1C[C@H]2CCC[C@@H]2C1	1875296616	GEIZPJQTOYOVEW-RKDXNWHRSA-N	298.749	2.643	0	50	CFAA	
CCc1c[nH]c2ncnc(N3Cc4ccccc4CO3)c12	893865518	CDEQYAGXPRIUBB-UHFFFAOYSA-N	280.331	2.972	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	263499389	KKTZOWRLEUOUHD-IKOXMDCHSA-N	279.380	2.524	0	50	CFAA	
CNc1cccc(C(=O)N[C@H]2CCCc3ncccc32)c1	2325775042	UBKYUQYGKOATSR-INIZCTEOSA-N	281.359	2.931	0	50	CFAA	
COc1ccc(-n2nc(C)nc2C[C@@H]2CC[C@@H]2OC)cc1	2325849707	YJRGPMIOTLTNOH-WFASDCNBSA-N	287.363	2.552	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@H](CC(=O)O)C2)C1	953109468	ZOVJCKZYGYSXJQ-XHDPSFHLSA-N	283.368	2.888	0	50	CFAA	
CN(Cc1ccccc1)c1ncnc2c1CCCC2	129084186	XPHOVMPBPQRDJT-UHFFFAOYSA-N	253.349	2.992	0	50	CFAA	
CCCC(=O)c1ccc(N2CCOCC2)c(F)c1	129103	TYIGEGBMDXLMDZ-UHFFFAOYSA-N	251.301	2.645	0	50	CFAA	
Cc1cccc2sc(NC(=O)[C@@H]3CCCO3)nc12	367241	SJXBQRZUENKNEV-VIFPVBQESA-N	262.334	2.722	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1	620759	MLYUETUGHQSMRO-UHFFFAOYSA-N	297.358	2.750	0	50	CFAA	
Cc1cccc(NC(=O)c2cc(N)ccc2Cl)n1	1070701	NLYHRTFZKLRKPT-UHFFFAOYSA-N	261.712	2.878	0	50	CFAA	
CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCc2ccccc2C1	1081330	DSDQZWPRZHNCIX-MRXNPFEDSA-N	291.347	2.523	0	50	CFAA	
O=C(c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1	2872892	AWHQSGXBMXSKBW-UHFFFAOYSA-N	295.338	2.656	0	50	CFAA	
COc1ccc(CNC(=O)COc2cccc(C)c2)cc1	2883538	FOQDMSHAQRNLNY-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
CCc1cc(=O)oc2cc(O[C@@H](C)C(C)=O)ccc12	3269019	QRPCBZXHJWLZKD-JTQLQIEISA-N	260.289	2.712	0	50	CFAA	
CCOc1cc2[nH]c(C(=O)O)cc2c(OCC)c1C	4234972	CLNGWOMESLWAQD-UHFFFAOYSA-N	263.293	2.972	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1ccc(SC(F)F)cc1	4893798	UJTWYFFPMVLPAB-AATRIKPKSA-N	273.260	2.581	0	50	CFAA	
C/C(=C/c1ccccc1)C(=O)N1C[C@@H](C)O[C@H](C)C1	4951483	AENUGOFXOJIYDD-ISESHHHUSA-N	259.349	2.726	0	50	CFAA	
CC(C)CNC(=O)c1cc(COc2cccc(F)c2)[nH]n1	67786361	SNTGXKGZAKSDRN-UHFFFAOYSA-N	291.326	2.514	0	50	CFAA	
CCOc1ccc(CNC(=O)Cc2ccccc2)cc1	10448457	HRNCQTAUNVEZOA-UHFFFAOYSA-N	269.344	2.944	0	50	CFAA	
CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1	8265352	NVCYWRCFRLDROE-UONOGXRCSA-N	288.391	2.571	0	50	CFAA	
CC(C)(C)[C@H](CC1CCCCC1)NC(=O)CCN	225464107	SAYXCEKIFLVQTR-ZDUSSCGKSA-N	254.418	2.837	0	50	CFAA	
CCN(CC)Cc1ccc(C(=O)OCCCOC)cc1	225768880	RDRYEKILUXICSJ-UHFFFAOYSA-N	279.380	2.722	0	50	CFAA	
Sc1nnc(Cc2ccccc2)n1-c1cccnc1	9422488	CEGDQYNMCPCKAK-UHFFFAOYSA-N	268.345	2.542	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccsc1	250154791	CPTGSPNDGGJTPX-WCQGTBRESA-N	279.361	2.606	0	50	CFAA	
CN1CCC[C@@H](CCNC(=O)c2cc3ccccc3cn2)C1	67587841	RZJPSVIVIMBQRV-AWEZNQCLSA-N	297.402	2.697	0	50	CFAA	
CN1CCC(NC(=O)CCSCc2ccccc2)CC1	65364007	VPSWQBWUDVGFNP-UHFFFAOYSA-N	292.448	2.520	0	50	CFAA	
CC(=O)c1ccccc1OCCCN1C[C@H](C)O[C@@H](C)C1	20653305	YRNSWJKBRZCTGV-KBPBESRZSA-N	291.391	2.767	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2ncccc2c1	170624149	NYXNDEXQQNVIMM-GVAFMPQTSA-N	290.322	2.546	0	50	CFAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	67934632	NSWCQOYOWHHOFP-MBNYWOFBSA-N	287.407	2.878	0	50	CFAA	
COc1cccc(N2Cc3cccc(C(=O)O)c3C2=O)c1	1304681	LYNMANJVURSRMD-UHFFFAOYSA-N	283.283	2.554	0	50	CFAA	
COc1cc2c(cc1CN(C)CCSC)OCCCO2	215539540	RPCOJEJTPNCIDK-UHFFFAOYSA-N	297.420	2.651	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N[C@@H](CO)C(C)(C)C	253418228	MSIQAAKJTWCMFY-ZDUSSCGKSA-N	267.369	2.848	0	50	CFAA	
Cc1ccnc(N[C@@H](C)c2nncn2C2CCCC2)n1	32537337	SIJQBTACGDIZIB-NSHDSACASA-N	272.356	2.665	0	50	CFAA	
CN(C[C@H]1CCc2nccn2C1)[C@H](C(=N)O)c1ccccc1	328627207	FVWMUIWDQWTPLL-CJNGLKHVSA-N	298.390	2.654	0	50	CFAA	
O=C(NCCC(F)(F)F)c1csc([C@H]2CCCO2)n1	154242747	KZSSYMGKPHTDQW-MRVPVSSYSA-N	294.298	2.677	0	50	CFAA	
C[C@H]1CCN(Cc2ccccc2)CCN1c1ncccn1	363171346	WOLVZLDNASDHCQ-HNNXBMFYSA-N	282.391	2.577	0	50	CFAA	
Fc1cc(F)c(Cc2nc(-c3cnccn3)no2)c(F)c1	32590274	INSIAMGLWLOEHP-UHFFFAOYSA-N	292.220	2.535	0	50	CFAA	
Cn1ccc([C@@H](NC(=O)c2ccccc2O)C(F)(F)F)c1	156855671	XUEMDUIUWSNBEH-GFCCVEGCSA-N	298.264	2.764	0	50	CFAA	
COC[C@H](NC(=O)N1CCC2(CCC2)CC1)c1ccco1	376690315	VQIPHIDDSCVATE-ZDUSSCGKSA-N	292.379	2.943	0	50	CFAA	
CCN(Cc1cscn1)[C@H]1CCOC(C)(C)C1	215474313	YHDYUMAKGZQFFI-LBPRGKRZSA-N	254.399	2.923	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)C/C=C/c2cccc(F)c2)C1	237775152	GJAGCIXWXOTCTA-WMHVBEDNSA-N	291.322	2.552	0	50	CFAA	
C[C@H]1COCCN1C(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2C1	452342721	SEXFNQPYTDNNAI-GBJTYRQASA-N	265.397	2.840	0	50	CFAA	
CC(=O)NCc1cccc(OCc2ccccc2)c1	48782123	CHBXRAAMGYWSJT-UHFFFAOYSA-N	255.317	2.902	0	50	CFAA	
Cc1cc2c[nH]nc2cc1NS(=O)(=O)c1ccccc1	340673709	KDKOXYVHLVPPMI-UHFFFAOYSA-N	287.344	2.672	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccccc2)C1	40433903	JYKKEFNKRYSTNF-CQSZACIVSA-N	261.365	2.850	0	50	CFAA	
O[C@H]1CN(CCC(F)(F)C(F)F)Cc2ccccc21	82134651	QBEINJXYXMGVOE-NSHDSACASA-N	277.261	2.826	0	50	CFAA	
CCc1nc(C)c(CNC(=O)c2ccn(C(C)C)n2)s1	426534996	AVYFKKDKNHETKT-UHFFFAOYSA-N	292.408	2.721	0	50	CFAA	
CC(C)[C@@](O)(CCc1ccc(F)cc1)CC(=O)O	44126482	GXIIPUVSOZFVGX-CQSZACIVSA-N	254.301	2.620	0	50	CFAA	
C[C@@H](Nc1cc(C2CC(O)C2)nc(N)n1)C1CCCCC1	222778241	MLCGHHARYISYHT-QFWMXSHPSA-N	290.411	2.678	0	50	CFAA	
O=C(O)CN1CC[C@H](Oc2ccc(Cl)c(Cl)c2)C1	238161477	CMGUNVGJJVAMDA-VIFPVBQESA-N	290.146	2.531	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N2CCC[C@@H]2c2ccco2)c1C	97674292	QVPIJMZHEXASFN-CQSZACIVSA-N	287.363	2.916	0	50	CFAA	
Cc1cccc(CN2CCC[C@](CO)(CC3CC3)C2)n1	91707435	NFLQMNNDAUOERO-KRWDZBQOSA-N	274.408	2.765	0	50	CFAA	
COc1ccc(CN(C)Cc2nnc(C)o2)c2cccnc12	244794832	QUTUSVISAXDEBH-UHFFFAOYSA-N	298.346	2.567	0	50	CFAA	
O=C(CSc1ccc(Cl)cc1)NCC[C@@H]1CCOC1	244795149	RANWREQRFIBIFW-LLVKDONJSA-N	299.823	2.975	0	50	CFAA	
Brc1cncc(N[C@@H]2CCN3CCC[C@H]3C2)c1	252711593	JZYRIWOZBWKTRC-YPMHNXCESA-N	296.212	2.883	0	50	CFAA	
CCCc1c(Cl)nc2cc(C)cc(C)n2c1=O	725244818	MNFQEUIXMXGVBW-UHFFFAOYSA-N	250.729	2.917	0	50	CFAA	
CC[C@H](C(=O)NCc1c(F)cccc1Cl)N(C)CC	823061310	DDFQQMULRIDURG-CYBMUJFWSA-N	286.778	2.826	0	50	CFAA	
CCN(C(=O)Nc1cccc(F)c1)C1CCN(C)CC1	585137258	PBFQGJLGWUTVDY-UHFFFAOYSA-N	279.359	2.774	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)CCCn2cccn2)c(C)s1	584900275	VBKREGJEAHYYAW-SNVBAGLBSA-N	292.408	2.614	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCC1=CCCCC1	239310097	IBFHJIIKIQBQFW-BYNSBNAKSA-N	271.360	2.684	0	50	CFAA	
COc1ccc2ccc(NCCc3cnn(C)c3)nc2c1	1334903277	QYYFQIASPGONCK-UHFFFAOYSA-N	282.347	2.632	0	50	CFAA	
COc1cccc([C@@H]2CCCN2C(=O)CCc2cn[nH]c2)c1	952976664	HBSPFIMMONENTE-INIZCTEOSA-N	299.374	2.715	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N1CCC(C(=O)O)CC1	269141124	NLCDIOYHDIXSLW-ZHACJKMWSA-N	291.322	2.552	0	50	CFAA	
COCc1noc([C@@H](C)N2Cc3ccccc3C3(CC3)C2)n1	186234427	KYLBLWKOUBSSEU-GFCCVEGCSA-N	299.374	2.824	0	50	CFAA	
Cc1cc(C(=O)N[C@](C)(CO)C2CC2)ccc1Cl	170055537	FMUJMTWFIMBXIG-CQSZACIVSA-N	267.756	2.539	0	50	CFAA	
CCc1cc(NC(=O)Nc2ccc(O)c(Cl)c2)n(C)n1	170612201	ZVUOWIKNSAQEFT-UHFFFAOYSA-N	294.742	2.986	0	50	CFAA	
CC(=O)NCC1CCN(Cc2cccc3ncccc23)CC1	637968517	PZDQITCNEMCLAD-UHFFFAOYSA-N	297.402	2.583	0	50	CFAA	
Cc1csc([C@H](C)CNCc2cn(C(C)(C)C)nn2)n1	191591469	NOIFSLXHYHWKAG-SNVBAGLBSA-N	293.440	2.691	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCCCC(=O)N1)[C@H](C)C1CCCCC1	194263233	GFKIXNDBNQDKEX-YDHLFZDLSA-N	294.439	2.766	0	50	CFAA	
Cc1cccc(OCc2ccc(OCC(F)(F)F)nn2)n1	655672957	XIAQZAJCUTZPSK-UHFFFAOYSA-N	299.252	2.700	0	50	CFAA	
CCn1ccc(CC(=O)N[C@@H]2c3ccccc3CC[C@H]2C)n1	585090104	HJAOWSOAAZAXAX-ACJLOTCBSA-N	297.402	2.885	0	50	CFAA	
CCOc1ccc([C@@H]2C[C@H]2NCc2cnn(CC)c2)cc1	585118338	KYORIAOIWOPDRX-DLBZAZTESA-N	285.391	2.947	0	50	CFAA	
CON(C)C(=O)c1cc(Br)ccc1Cl	37974791	VUXHGIZYRNNOSE-UHFFFAOYSA-N	278.533	2.736	0	50	CFAA	in-vitro
CCOC(=O)[C@]1(C)CCCN(C(=O)OC(C)(C)C)C1	39351819	MXJSGZQOVOWWST-CQSZACIVSA-N	271.357	2.587	0	50	CFAA	in-vitro
CNC(=O)c1ccnc(-c2cc(Cl)c(O)cc2F)c1	1245669176	NHYIWDFAMLGDEY-UHFFFAOYSA-N	280.686	2.606	0	50	CFAA	
COc1cccc([C@@H](C)N(C)C(=O)COC(C)C)c1	1506421550	IMSVFWAIXRMDJS-GFCCVEGCSA-N	265.353	2.640	0	50	CFAA	
Cc1nc(N2CCO[C@@H](C3CC3)C2)ccc1Cl	1506416587	XCKQZQBMIKWVMZ-GFCCVEGCSA-N	252.745	2.659	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2cccnc2C)c1C	1529189306	LIPLNBNPYHSEMF-UHFFFAOYSA-N	272.352	2.866	0	50	CFAA	
CCOC(=O)c1cnc2cccc(C(F)(F)F)n12	260556574	NDJRHKMBRQZJAJ-UHFFFAOYSA-N	258.199	2.530	0	50	CFAA	
C[C@@H](c1ccccc1)n1nnc2cc(C(=O)O)ccc21	12401955	WWLPLRJWUFGQNR-JTQLQIEISA-N	267.288	2.739	0	50	CFAA	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccon1	16580372	YBXJUTZAFCDUQR-LLVKDONJSA-N	260.293	2.779	0	50	CFAA	
O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1	16642677	DGDMGQDMPXLFFE-UHFFFAOYSA-N	284.359	2.519	0	50	CFAA	
CC(C)[C@H]1C[C@@H](O)CC2(CCN(c3nccs3)CC2)O1	1857672714	XWWBGZWYRIPODJ-CHWSQXEVSA-N	296.436	2.678	0	50	CFAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)/C=C/c1ccccc1	1857677194	RJHDOMCXOHICNW-OOOCVZIDSA-N	299.370	2.944	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ccc4cncnc4c3)cc2)CN1	1875243578	NHHSMRBWIARLQF-MRXNPFEDSA-N	289.338	2.900	0	50	CFAA	
C[C@@H]1CCN(c2ccnc3c(F)cc(F)cc23)C[C@H]1O	225391685	DDCJDGWNXSHFEN-YMTOWFKASA-N	278.302	2.720	0	50	CFAA	
Ic1cnn(Cc2ccccc2)c1	2525437	PVEYRBGIYMWFPB-UHFFFAOYSA-N	284.100	2.536	0	50	CFAA	in-vitro
COc1ccc([C@H]2CCCN2CCCC(=O)O)c(OC)c1	116341634	IPOXVMUFYOWXRE-CQSZACIVSA-N	293.363	2.706	0	50	CFAA	
Cc1cncc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)c1	626016792	LYXVZPIRUODJGT-ARFHVFGLSA-N	264.328	2.914	0	50	CFAA	
Nc1nccnc1C(=O)Nc1ccc2c(Cl)cccc2n1	359250512	YVVZXZCPIOIGOO-UHFFFAOYSA-N	299.721	2.513	0	50	CFAA	
CC1(CCc2nc(-c3ccc4nn[nH]c4c3)no2)CC1	904071231	MNPOADVWSOOEOK-UHFFFAOYSA-N	269.308	2.741	0	50	CFAA	
Cc1nn(CC(=O)NC2(C)CCCCC2)c2ncccc12	930458966	DLJMOBASGQZZOJ-UHFFFAOYSA-N	286.379	2.579	0	50	CFAA	
CCSCC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1	1875284028	KJOQFZZAQNQVTM-ONGXEEELSA-N	281.343	2.931	0	50	CFAA	
Cc1ccc(-c2nn(C)cc2CNCc2ncoc2C)o1	1875284676	GQCYQGBJDSNZBC-UHFFFAOYSA-N	286.335	2.575	0	50	CFAA	
Cc1ocnc1CNCc1ccc(-c2cnn(C)c2)cc1	1875284963	XCKWFDJOHHLDHX-UHFFFAOYSA-N	282.347	2.673	0	50	CFAA	
CC12CC(CN1C(=O)Nc1cccc(Cn3ccnc3)c1)C2	1875267531	HSKZESRAOXPGQB-UHFFFAOYSA-N	296.374	2.948	0	50	CFAA	
CC(C)c1ccc([C@@H](C)N=c2cc[nH]c(=N)[nH]2)cc1	1875353879	JIJRTKOEOLLLTM-LLVKDONJSA-N	256.353	2.608	0	50	CFAA	
CN[C@H]1CC[C@@H](n2cc(-c3ccc4c[nH]nc4c3)nn2)CC1	1875325215	UKWNOCBRWCYNBJ-OKILXGFUSA-N	296.378	2.525	0	50	CFAA	
Cc1ccc2c(c1)CCN([C@H](C)C(=O)NCC(C)C)C2	252484971	GLEXABWZYBLZRX-CQSZACIVSA-N	274.408	2.514	0	50	CFAA	
Cc1ccc(C(=O)N[C@@](C)(CO)C2CC2)c(Cl)c1	252500191	SOVPIQLBZQVOQL-AWEZNQCLSA-N	267.756	2.539	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1ncccc1C(=O)O	534673038	WPPSPFWHIHUFAJ-UHFFFAOYSA-N	273.288	2.772	0	50	CFAA	
Cc1cccc(C(=O)NC(=S)Nc2ncccc2C)c1	361341	QCNTUDAKHCPQAL-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
O=c1[nH]c(N2CCCC2)nc2nccc(-c3ccccc3)c12	12409735	FHPZIHJSYOQWGS-UHFFFAOYSA-N	292.342	2.585	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)NCc2ccc3sccc3c2)C1	214976395	SEVXZDKLABHJFK-QWHCGFSZSA-N	274.389	2.645	0	50	CFAA	
C[C@H](NC[C@@H]1CN(C)C(=O)O1)c1cccc2ccccc12	497304658	HRXCATVWCFSQSE-GXTWGEPZSA-N	284.359	2.941	0	50	CFAA	
OC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	41514	DLTQYEPAQCPKMU-UHFFFAOYSA-N	260.164	2.950	0	50	CFAA	
CC(C)CC(=O)N1CCN(C(=O)CCC2CCCC2)CC1	266693	IIENNCMXGCHZTN-UHFFFAOYSA-N	294.439	2.674	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1	298653	MCFXEHRWUFEHHB-RYUDHWBXSA-N	279.723	2.946	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	341417	ZUQGGJINTUPOSO-UONOGXRCSA-N	289.331	2.719	0	50	CFAA	
Cc1cccc(Cl)c1NC(=O)CN1CCCC1	394440	DNINAKPWAHIOAZ-UHFFFAOYSA-N	252.745	2.683	0	50	CFAA	
CC(C)(C)[C@]1(C)O[C@](O)(C(Cl)(Cl)Cl)CC1=O	447569	SJSIIHVRYUXQIQ-BDAKNGLRSA-N	289.586	2.839	0	50	CFAA	
O=C(c1ccccc1CCc1ccccc1)N1CCOCC1	1066309	UUTVQNADRBTYCV-UHFFFAOYSA-N	295.382	2.944	0	50	CFAA	
CCCCOc1ccc(C(CC(=O)O)CC(=O)O)cc1	2889080	CHTFXORABZCFFK-UHFFFAOYSA-N	280.320	2.899	0	50	CFAA	
COCc1ccc(-c2c(C)nn3cccnc23)cc1	2356151213	XNHSUFLOEVDYNO-UHFFFAOYSA-N	253.305	2.851	0	50	CFAA	
O=C(CCN1CCCC1)Nc1ccc(Cl)cc1	4725025	KWNPYFXGUNANCW-UHFFFAOYSA-N	252.745	2.764	0	50	CFAA	
COc1cccc(NC(=O)CN2CCc3ccccc3C2)c1	6741432	HKJRMOGVNNTONV-UHFFFAOYSA-N	296.370	2.692	0	50	CFAA	
CC(C)CN1C[C@H](c2nc3ccccc3[nH]2)CC1=O	7425172	BGCVDGJQQFOVCU-LLVKDONJSA-N	257.337	2.535	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(N2CCCC2)CC1	100878121	SISFUPYKHBPBII-JYJNAYRXSA-N	260.425	2.759	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)N[C@@H]1C[C@H]2CC[C@H]1O2	246670427	QKMFTSDRZNPLGM-IJLUTSLNSA-N	266.728	2.781	0	50	CFAA	
FC(F)(F)c1nc2nccc(-c3cccs3)n2n1	57531016	HDQFWFOYNMCIRO-UHFFFAOYSA-N	270.239	2.872	0	50	CFAA	
O=C(CCOc1ccccc1)Nc1cnc2n1CCCC2	67908476	HVEBKPBDXCGCNG-UHFFFAOYSA-N	285.347	2.627	0	50	CFAA	
C[C@@H](NC(=O)[C@@H]1CC=CCC1)c1nc(-c2ccncc2)no1	20210793	HHTJZUXUCYWCII-DGCLKSJQSA-N	298.346	2.665	0	50	CFAA	
O=C(C[C@H]1CCOC1)N1CCC[C@@H]1Cc1ccccc1	352168121	PJFAEQGEEXDICX-HZPDHXFCSA-N	273.376	2.647	0	50	CFAA	
CC1(C)CCCC[C@@H]1C(=O)N1CC(OC(F)F)C1	437618882	FXKTXRGVJIABQE-SNVBAGLBSA-N	261.312	2.653	0	50	CFAA	
COc1ccccc1NC(=O)CC(=O)Nc1cccc(C)c1	65362583	GFBNAUVWJFWEIS-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
CC(=O)N[C@@H]1CCCN(C[C@@H](C)c2ccc(F)cc2)C1	252514929	FFWLPXVTHTUGHH-MLGOLLRUSA-N	278.371	2.530	0	50	CFAA	
Clc1ncnc2cc(I)sc12	64033820	HLXTYHBQAVCTSJ-UHFFFAOYSA-N	296.520	2.949	0	50	CFAA	
CN(CC1CCN(Cc2ccccc2)CC1)c1cnccn1	77356097	ZGNSEXZSAGGEQE-UHFFFAOYSA-N	296.418	2.825	0	50	CFAA	
CC[C@H](CSC)N(C)C(=O)Nc1ccc(F)cn1	123152101	PUHHPFAMBDDBEV-SNVBAGLBSA-N	271.361	2.826	0	50	CFAA	
CC(=O)S[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	72206808	LGDAYHSPCJKPMY-SNVBAGLBSA-N	259.371	2.666	0	50	CFAA	
CCO[C@@H](CC)CNc1cc(C)nc2c(C)c(C)nn12	72421936	WOELKORNURKDJY-ZDUSSCGKSA-N	276.384	2.882	0	50	CFAA	
CCn1cc(CN2CCC[C@H](CCCOC)C2)cn1	77554160	VCXAHXSMXZNQEL-CQSZACIVSA-N	265.401	2.542	0	50	CFAA	
CCCc1ncc(-c2nnc3c(Cl)cccn23)cn1	32541253	QFUTYVBKBURLHW-UHFFFAOYSA-N	273.727	2.792	0	50	CFAA	
O=C(Nc1ccc(SC(F)F)nc1)[C@@H]1CCCCO1	127606468	QXCWTIINOVDMOY-VIFPVBQESA-N	288.319	2.904	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]2Cc2ccccc2)n(C)n1	128483410	UCVHBCFUMPKTNV-HNNXBMFYSA-N	283.375	2.576	0	50	CFAA	
COc1ccccc1[C@H](C)NC(=O)C[C@@H]1CCCC[C@H]1O	242302236	YQRFJVIJHOVEOJ-KCQAQPDRSA-N	291.391	2.814	0	50	CFAA	
Cc1nc(CN2CCC[C@@H](OCc3cccnc3)C2)co1	72148133	BPLXEYAZUOUWSL-MRXNPFEDSA-N	287.363	2.559	0	50	CFAA	
O=C(O)[C@H]1CCCN1Cc1ncc(-c2cccc(F)c2)o1	238102974	YEMYOYXZVCVPIX-GFCCVEGCSA-N	290.294	2.530	0	50	CFAA	
Nc1ccccc1NC(=O)[C@@H]1CC[C@H]2CCCC[C@H]2N1	238856652	WSTXBEUFNZYMMG-KYOSRNDESA-N	273.380	2.518	0	50	CFAA	
O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1C[C@@H]2OCC[C@H]12	223458337	QBAFAMHZQYYSCK-AGIUHOORSA-N	299.292	2.542	0	50	CFAA	
OC[C@@H](NCC1=Cc2ccccc2OC1)C1CCCC1	289582863	MLKITPOAQCWANX-MRXNPFEDSA-N	273.376	2.603	0	50	CFAA	
O=C(CC1CCNCC1)N1CCc2ccc(Cl)cc21	237822460	KSJDYHHQJQEGFJ-UHFFFAOYSA-N	278.783	2.619	0	50	CFAA	
CC(C)(C)n1ccc(-c2nc([C@@H]3CCOC3)no2)c1	96152541	CWSXSQOJZANFOF-LLVKDONJSA-N	261.325	2.797	0	50	CFAA	
COc1cc(CN2CCC(c3ncon3)CC2)ccc1F	97334304	SXOCBJMPGUOFCV-UHFFFAOYSA-N	291.326	2.597	0	50	CFAA	
CC(C)(C)c1nc(-n2cccc2)sc1C(=O)O	96511582	VKZQUUPBDLIHKT-UHFFFAOYSA-N	250.323	2.930	0	50	CFAA	
CCCn1nc(C2CC2)nc1C[C@@H](C)n1ccnc1C	96141460	GJGSKUKSIJNYMD-LLVKDONJSA-N	273.384	2.874	0	50	CFAA	
COC[C@@]1(C)CCN(C(=O)CCOc2cccc(C)c2)C1	296499339	SVMOEGDWZKRPRR-KRWDZBQOSA-N	291.391	2.649	0	50	CFAA	
Cl[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@H]6[C@@H]5[C@H]5[C@@H]4[C@@H]1[C@H]1[C@@H]5[C@H]6[C@H]7[C@H]1[C@@H]32	257356379	HRYZNYSHAGBSOM-LQTASBCSSA-N	294.825	2.821	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1NCc1nccs1	184553574	WXTMSRZASWSUGT-QWRGUYRKSA-N	297.424	2.679	0	50	CFAA	
NC(=O)c1ccc(Cl)c(Cl)c1OC(F)F	263623686	JRZJOYUQGLVKDM-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
CCn1ccc(-c2cnc(N(C)C)c(Cl)c2)n1	2325778327	RQUNGLCYZAEVDT-UHFFFAOYSA-N	250.733	2.684	0	50	CFAA	
CNC(=O)C[C@@H]1CCN(Cc2ccc(CC(C)C)s2)C1	670472801	KPHDTTONCJWXSC-ZDUSSCGKSA-N	294.464	2.905	0	50	CFAA	
CCN1CC[C@H](CN(CC)Cc2n[nH]c(C)c2Cl)C1	952987232	JHMFDNSGEUOZIJ-LBPRGKRZSA-N	284.835	2.535	0	50	CFAA	
Cc1cccc(N2CCC(NCCc3cnc[nH]3)CC2)c1C	952976103	QASBXBOGSTZJIW-UHFFFAOYSA-N	298.434	2.828	0	50	CFAA	
Cc1cn2cc(CNC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)nc2s1	1565526877	DDZDCHBPZDVEJH-LOWVWBTDSA-N	287.388	2.533	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1ccc(OC)c(OC)c1OC	952868873	ILPILYPYZPOXKX-NSHDSACASA-N	291.347	2.503	0	50	CFAA	
OC[C@@]1(NCc2ccsc2)CCc2ccccc21	305125123	CPNUPIUHTXKSTM-HNNXBMFYSA-N	259.374	2.672	0	50	CFAA	
C[C@@H](C(=O)Nc1nccs1)N1CC[C@H](C)C2(CCC2)C1	271328905	LOPDZCFCOSFZBK-RYUDHWBXSA-N	293.436	2.982	0	50	CFAA	
c1cc(CNC[C@@H]2CCc3nccn3C2)c2cc[nH]c2c1	275602496	QMOSZXGVUKULMU-ZDUSSCGKSA-N	280.375	2.717	0	50	CFAA	
C[C@@H](CCn1cccn1)NC[C@H]1CCO[C@@H]1C(C)(C)C	190419137	GZFNJMGELWCLTJ-ZNMIVQPWSA-N	279.428	2.703	0	50	CFAA	
CC(C)OCC[C@H]1CCCCN1C(=O)CC1CCNCC1	195543474	NMKQZVLRMKHHKI-MRXNPFEDSA-N	296.455	2.572	0	50	CFAA	
CCc1cc(N2CC(C)(OC)C2)nnc1-c1ccccc1	663758103	AAIFWKJLTRQOAY-UHFFFAOYSA-N	283.375	2.931	0	50	CFAA	
Cc1cn(-c2ccccc2)nc1NC(=O)[C@@H]1O[C@H](C)C[C@@H]1C	669650432	GKIJYMWMPBHVRF-NJZAAPMLSA-N	299.374	2.933	0	50	CFAA	
Cn1cnc2cc(-c3cnn([C@@H]4CCCCO4)c3)ncc21	585099562	WYRHHNABMPYUFW-HNNXBMFYSA-N	283.335	2.531	0	50	CFAA	
Cc1ccc(OCCCN(C)Cc2cnn(C)c2)cc1	1506409998	CALKJNWINZTJPQ-UHFFFAOYSA-N	273.380	2.629	0	50	CFAA	
CCCc1cnc(C)nc1NCC1(COC)CCC1	1506413816	LOKKWLZEVCYBNR-UHFFFAOYSA-N	263.385	2.966	0	50	CFAA	
CCn1cc(-c2nnc3n2C[C@H](c2ccccc2)C3)c(C)n1	1800409560	IMUBYSAAGXNXCP-CQSZACIVSA-N	293.374	2.810	0	50	CFAA	
O=C(O)CC[C@](F)(Cl)C(F)(F)Br	2526355	FLKLWPCROADJHL-SCSAIBSYSA-N	269.444	2.744	0	50	CFAA	in-vitro
Cc1csc(C(=O)N2CCCC[C@H]2C(=O)O)c1Cl	235956271	VZYOOQKYFZVHLX-QMMMGPOBSA-N	287.768	2.789	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	4628828	CUYCAGPKVMGGHF-MJBXVCDLSA-N	281.396	2.986	0	50	CFAA	
CCCc1ccc([C@@H](C)Nc2nnc(CN)o2)cc1	1772711996	JBSZNLNGAOYFFZ-SNVBAGLBSA-N	260.341	2.654	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N1C[C@H]2C[C@]2(C)C1	1772806630	ZNDBOVBMSKXOTO-IAQYHMDHSA-N	279.767	2.896	0	50	CFAA	
Cc1n[nH]cc1C(=O)N1CCO[C@@H](CC2CCCCC2)C1	11935069	RBUSSKLCDHHMTL-AWEZNQCLSA-N	291.395	2.530	0	50	CFAA	
O[C@H](CNC1CCCCC1)COC1CCCCC1	12343520	YLFUIAUWANZBGV-CQSZACIVSA-N	255.402	2.619	0	50	CFAA	
COc1cc2nc(SCc3ccon3)[nH]c2cc1OC	12419730	FNEGNTHXSDVOGT-UHFFFAOYSA-N	291.332	2.860	0	50	CFAA	
Cc1ccccc1NC(=O)CNC(=O)c1cccc(F)c1	15352379	FOVMLGJBIUINIY-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
O=C(Nc1cccc(-n2ccnn2)c1)C1[C@@H]2CCCC[C@@H]12	120596901	ACKLYBCCWCVVCH-ZIAGYGMSSA-N	282.347	2.642	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N2CC[C@@H](c3nc[nH]n3)C2)CC(C)(C)C1	333465269	MNXIFDTZBSLQTH-UPJWGTAASA-N	290.411	2.583	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)CCc2cccc(Cl)c2)C1	237524360	AFEJUKWMGUQVIL-OAHLLOKOSA-N	295.766	2.596	0	50	CFAA	
O=C(O)[C@H]1CCN(C(=O)CCCc2ccc(Cl)cc2)C1	237955853	QPVDCXQDVRSKRP-LBPRGKRZSA-N	295.766	2.596	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@@H]2CCCN(C)C2)cc1F	265209780	AUNROGKNRLPRFG-CYBMUJFWSA-N	278.371	2.548	0	50	CFAA	
COc1ccc(F)c(CNCc2cc(N(C)C)ccn2)c1	922477907	BYQOYDNYCAAHEA-UHFFFAOYSA-N	289.354	2.585	0	50	CFAA	
O=C(c1cnn(C2CCC2)c1)N1CCCC[C@H]1c1ncc[nH]1	931222942	BJYCQVGOMQWMOL-AWEZNQCLSA-N	299.378	2.699	0	50	CFAA	
CCOC(=O)c1cnn2ccc(NC(=O)C=C3CCC3)cc12	1121156976	HCDMXOMKIJZLQP-UHFFFAOYSA-N	299.330	2.560	0	50	CFAA	
Cc1cccnc1CN(C)c1ccc(N2CCOCC2)cc1	859385176	LSOYZYDAPJFNFV-UHFFFAOYSA-N	297.402	2.863	0	50	CFAA	
c1ccc(NCCCN[C@@H]2[C@H]3OC[C@H]4C[C@@H]2C[C@@H]43)cc1	863982642	XNFMLFZQGWKSDH-WLGNDBIMSA-N	272.392	2.502	0	50	CFAA	
CNC1CCN(C(=O)c2cccc(Cl)c2Cl)CC1	237095487	KWTQIYIBVFRVCC-UHFFFAOYSA-N	287.190	2.817	0	50	CFAA	
C[C@@H]1CCc2n[nH]cc2[C@H]1C(=O)N1Cc2ccccc2C1	878749730	CGVOJNQETWITNA-BZNIZROVSA-N	281.359	2.618	0	50	CFAA	
C1=CC[C@@H](CN2CCN(Cc3ccccn3)CC2)CC1	19789967	VBURMEALUZJABO-MRXNPFEDSA-N	271.408	2.556	0	50	CFAA	
CCC[C@@H](O)C(=O)Nc1cccc(SC(=O)N(C)C)c1	1775997596	IZSRMORHDSDSAQ-GFCCVEGCSA-N	296.392	2.560	0	50	CFAA	
c1ccc([C@H]2CCc3nnc(Cn4ccnc4)n3CC2)cc1	2100477210	QACPNOKYITYPCF-HNNXBMFYSA-N	293.374	2.643	0	50	CFAA	
C[C@H](c1ccc(-c2nc(C3CC3)n(C)n2)cc1)N(C)C	2100483248	FQNWKISOCDMCSG-LLVKDONJSA-N	270.380	2.982	0	50	CFAA	
Cc1ccc(C(C)C)cc1NC(=O)N=c1cc[nH][nH]1	2325781986	KQMDLBJVFPIPJY-UHFFFAOYSA-N	258.325	2.907	0	50	CFAA	
c1ccc(OC2CN(Cc3cnc(C4CC4)[nH]3)C2)cc1	2325789124	RTIHGIAKMXPVJG-UHFFFAOYSA-N	269.348	2.550	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)[C@@H](N)C3CCC3)cc2)c1C	2325795746	WKXQOSLBWSZSSJ-INIZCTEOSA-N	298.390	2.555	0	50	CFAA	
CCNC(=O)c1ccc(C)c(NC[C@H]2CCCOC2)c1	111319619	LPABVKZKKWOGCU-CYBMUJFWSA-N	276.380	2.583	0	50	CFAA	
Cc1cc(C(=O)N(C)Cc2ccoc2C)ccc1O	227021615	MKVIUSMRRKCYPD-UHFFFAOYSA-N	259.305	2.874	0	50	CFAA	
Cc1cccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)c1	79477	XIUSLTAJRAKAOY-RYUDHWBXSA-N	264.394	2.801	0	50	CFAA	
CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)O)ccc12	134426	ROYPNRGGAUKENS-VIFPVBQESA-N	276.288	2.597	0	50	CFAA	biogenic
O[C@@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NO1	187730	CJTYJGDSAQVEBI-VIFPVBQESA-N	265.618	2.715	0	50	CFAA	
Fc1ccc([C@H]2C[C@@H](c3cccnc3)Nc3ncnn32)cc1	221763	PFGQWTMIYXNAJB-LSDHHAIUSA-N	295.321	2.959	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C	297258	KETSFRYZNHKAET-ZDUSSCGKSA-N	267.394	2.867	0	50	CFAA	
O=S(=O)(NCc1ccccn1)c1ccc2ccccc2c1	313576	BYNPZXLJLAZBOM-UHFFFAOYSA-N	298.367	2.713	0	50	CFAA	
CCCOc1ccc(C(=O)Nc2nnc(C)s2)cc1	2872729	PMFYEHVQVPESQM-UHFFFAOYSA-N	277.349	2.888	0	50	CFAA	
CCCCC/C(I)=C/CO	3132875	JATYJXXVZMPWOH-VURMDHGXSA-N	254.111	2.878	0	50	CFAA	
COc1cc([C@H](O)c2ccccc2)cc(OC)c1OC	4234996	OZQAVJFCDIQZHZ-OAHLLOKOSA-N	274.316	2.794	0	50	CFAA	
Cc1ccc(C)c(NC(=O)NC2CCN(C)CC2)c1	6731535	KKBUKIGOIZJIFO-UHFFFAOYSA-N	261.369	2.519	0	50	CFAA	
Cc1ccnc([C@@H](C2CC2)N2Cc3ncccc3C2=O)c1	65384058	FHTLXUMIKLZSFB-MRXNPFEDSA-N	279.343	2.892	0	50	CFAA	
CC[C@@H](c1nc(CCc2ccccc2)n[nH]1)n1cccn1	67446585	KBLSZVRMSVSVMJ-AWEZNQCLSA-N	281.363	2.786	0	50	CFAA	
Cc1nc(N2CCCC2)nc(NCC[C@@H]2CCOC2)c1C	65366234	ZQDJYSMVUBGWGF-CQSZACIVSA-N	290.411	2.532	0	50	CFAA	
CCCN(C)CCC(=O)N[C@H]1CCCC[C@H]1C(F)(F)F	248001948	OBJGQKDFHUGAFB-NEPJUHHUSA-N	294.361	2.956	0	50	CFAA	
Cc1cc(C(=O)N2CCC(Cn3ccnc3)CC2)c(C)o1	62017601	KAYQHDCCTLMARY-UHFFFAOYSA-N	287.363	2.645	0	50	CFAA	
O=C(O)c1ccc(C(=O)NCCC2=CCCC2)cc1	228806207	WDRRRDVNHKMOHY-UHFFFAOYSA-N	259.305	2.615	0	50	CFAA	
CC(C)(C)Cc1cc(NS(=O)(=O)c2cccs2)n[nH]1	126785717	XVCMBKQRBNDAEU-UHFFFAOYSA-N	299.421	2.861	0	50	CFAA	
C[C@H](c1ccc(F)cc1)n1c(C2CCC2)n[nH]c1=O	65461210	SXWPCSXMSBXJRS-SECBINFHSA-N	261.300	2.587	0	50	CFAA	
C[C@H]1OCC[C@H]1S(=O)(=O)Cc1c(F)cccc1Cl	126249945	ITPHFOKUHBTENX-PRHODGIISA-N	292.759	2.571	0	50	CFAA	
CC[C@@H](C(=O)NCC1=CCN(C)CC1)c1ccccc1	67689308	YGFVJXQCIGJDNJ-MRXNPFEDSA-N	272.392	2.558	0	50	CFAA	
CCc1nnc(CN(CC)C[C@@H]2CCOC(C)(C)C2)o1	216011543	FCCWPAFDJOQUPW-GFCCVEGCSA-N	281.400	2.659	0	50	CFAA	
CCc1ncnc(N2CCCC[C@@H]2c2ccnn2C)c1F	253425709	CBYAIHVOTWOTAK-CYBMUJFWSA-N	289.358	2.643	0	50	CFAA	
CCOc1ncccc1CNc1cc(C)nc2cc(C)nn12	72429121	MJDGJHHBQOEIRD-UHFFFAOYSA-N	297.362	2.752	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)[nH]c1C	363114479	CANDQESQRBTFIR-UHFFFAOYSA-N	295.346	2.679	0	50	CFAA	
Cc1c[nH]nc1CN1CCC[C@@H](O)c2cc(F)ccc21	365684205	ZVQYZLMAFNDQLA-OAHLLOKOSA-N	275.327	2.691	0	50	CFAA	
CC(C)(O)CCc1ccc(CN2CCCOCC2)cc1	72407235	QURVDKQEBOUUJG-UHFFFAOYSA-N	277.408	2.612	0	50	CFAA	
Cc1ccc(F)cc1-c1cccc(C(=O)N(C)C)n1	215914866	AKUMNGLLSURANV-UHFFFAOYSA-N	258.296	2.898	0	50	CFAA	
Cc1cc(NCCc2c[nH]c3ccccc23)c2nncn2n1	40456231	NISKFPOJLSEOFL-UHFFFAOYSA-N	292.346	2.569	0	50	CFAA	
O=C(CCc1ccc(O)cc1)NCCc1cccc(F)c1	45027578	JORBUUGEJYJTCL-UHFFFAOYSA-N	287.334	2.823	0	50	CFAA	
CCOCCCNC(=O)Cc1ccc(Cl)cc1F	71376227	AEKBTRJNKKMILQ-UHFFFAOYSA-N	273.735	2.564	0	50	CFAA	
CO[C@@](C)(CNc1cccc(C(=O)O)n1)c1ccccc1	263407315	LCWREDGERVYGJP-INIZCTEOSA-N	286.331	2.754	0	50	CFAA	
Cc1noc(NCc2ccc(OCC(F)F)cc2)n1	181524033	AOLJGPKSXQDGKO-UHFFFAOYSA-N	269.251	2.634	0	50	CFAA	
c1cnn(-c2ccc(-c3ncnc4[nH]ccc34)cc2)c1	426678200	VLJLVVHMZRIANG-UHFFFAOYSA-N	261.288	2.811	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C)SC(F)(F)F)cc1	140520014	IYHCILKSORKFNW-UHFFFAOYSA-N	285.312	2.784	0	50	CFAA	
O=C1[C@@H]2CC[C@@H](C2)N1Cc1cncn1C1CCCCC1	95527485	JMJNLYOWICKNLK-OCCSQVGLSA-N	273.380	2.899	0	50	CFAA	
Cc1nc(-c2cccc([C@H](C)N3CCCC3)c2)n(C)n1	426552424	YRGRIMILFJEIJV-LBPRGKRZSA-N	270.380	2.947	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CC[C@H]4C[C@H]4C3)n[nH]2)cc1	619349724	WTIQKWKNMMJMSW-KBPBESRZSA-N	281.359	2.867	0	50	CFAA	
CCN(CC)C(=O)c1ccc(-c2ccc(N)cn2)cc1	96140172	XZLSWMIAGDBDOM-UHFFFAOYSA-N	269.348	2.813	0	50	CFAA	
COc1nc2c(cc1C(=O)N1Cc3ccccc3C1)CCC2	91288662	PPFMVGBDIDTYTC-UHFFFAOYSA-N	294.354	2.735	0	50	CFAA	
Fc1ccnc(I)c1C(F)(F)F	238573783	XOABYQUZEDTNKW-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
CC[C@@H](NC(=O)[C@H]1CC[C@@H](O)CC1)c1ncccc1C	244734394	NETLMKUFWYABHR-HZSPNIEDSA-N	276.380	2.508	0	50	CFAA	
CC[C@@H](C)[C@H](CO)NC(=O)CCc1c[nH]c2ccccc12	253535940	WDJSFSOPCBRYNX-WBMJQRKESA-N	288.391	2.624	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)Cc2sc(C)nc2C)cs1	584884721	AQRSTLHEYDRUKG-ZETCQYMHSA-N	295.433	2.945	0	50	CFAA	
CCn1ccc2cc(CN3CC[C@@H](CC(=O)NC)C3)ccc21	670468411	HQLHOAFUEXZMCP-HNNXBMFYSA-N	299.418	2.619	0	50	CFAA	
CCOc1ccc(CN2CC=C[C@@H]2CC)cc1CO	952986482	YKYOKBOGQGRQLB-HNNXBMFYSA-N	261.365	2.728	0	50	CFAA	
Cc1ccsc1[C@H](C)NCC[C@H](C)[S@](C)=O	221339595	RQXJMLJYZDTQFO-MMPTUQATSA-N	259.440	2.864	0	50	CFAA	
CC(C)(C(=O)N1CCOc2cc(F)ccc2C1)C1CC1	629852145	DFEUHVUOENSRDD-UHFFFAOYSA-N	277.339	2.983	0	50	CFAA	
NCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1	97758209	IJVNQJHHXLTQFV-OAHLLOKOSA-N	260.381	2.791	0	50	CFAA	in-vitro
CCc1ccc(CC(=O)NC[C@H]2CCC(C)(C)O2)cc1	170601108	NHJSHVDZLJTRMD-OAHLLOKOSA-N	275.392	2.865	0	50	CFAA	
CC1(NC(=O)C2CCC2)CCN(C(=O)OC(C)(C)C)CC1	187791320	NPXDJCSMZLUXAP-UHFFFAOYSA-N	296.411	2.692	0	50	CFAA	
FC(F)C(F)(F)COCCN1CCO[C@H]2CCCC[C@@H]21	188781368	BHLDTCQWVUTMIX-QWRGUYRKSA-N	299.308	2.547	0	50	CFAA	
Cc1cc(CN2CC[C@H](OCc3ccccn3)C2)ccn1	639337595	CQIJXARTGGBXHP-KRWDZBQOSA-N	283.375	2.576	0	50	CFAA	
CC1(C2CC2)CCN(Cc2cc(C(=O)O)co2)CC1	572782053	IAIDXNLFWIFPAR-UHFFFAOYSA-N	263.337	2.990	0	50	CFAA	
O[C@@]1(C2CC2)CCCN(c2ncc(C(F)(F)F)s2)C1	664351958	RJRQJWNBFTXZDC-NSHDSACASA-N	292.326	2.903	0	50	CFAA	
CC[C@@H](NC(=O)/C(C)=C/c1ccco1)[C@@H](O)C(C)C	585091027	MTVROYSNQDZLKQ-CACDNMLQSA-N	265.353	2.595	0	50	CFAA	
CCn1ccc(CC(=O)N[C@H]2c3ccccc3CC[C@H]2C)n1	585090105	HJAOWSOAAZAXAX-FZKQIMNGSA-N	297.402	2.885	0	50	CFAA	
O=C(/C=C/C=C(Cl)Cl)N[C@H]1CC[C@@H](CO)CC1	585131716	DWNVPOUDWJKQHN-ODAPXXEPSA-N	278.179	2.529	0	50	CFAA	
Cc1nc(C)c(C)c(N2CC[C@@]3(CNc4ccccc43)C2)n1	683458243	FKURTTAHWGFPIE-GOSISDBHSA-N	294.402	2.975	0	50	CFAA	
CCCNc1ncnc2c1cnn2-c1cccc(C)c1	2376837	ULDCNGFVAFAWDR-UHFFFAOYSA-N	267.336	2.946	0	50	CFAA	
Cc1ccc2c(C)cc(N3C[C@@H]4CCN[C@@H]4C3)nc2c1C	1704332110	OVTXXBVORQQKDW-GOEBONIOSA-N	281.403	2.958	0	50	CFAA	
Cc1ccc(C(=O)Cn2nc(Cl)nc2C)cc1C	864235298	QBTFXDGTGCFYEA-UHFFFAOYSA-N	263.728	2.740	0	50	CFAA	
COc1ccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c2ccccc12	1772702199	RFYKDFANUGACBQ-XOKHGSTOSA-N	283.371	2.661	0	50	CFAA	
CCc1c(C(=O)Nc2nncs2)csc1C	5674273	GMNRRFGCUCEMJG-UHFFFAOYSA-N	253.352	2.723	0	50	CFAA	
Cc1cc(=O)[nH]c(Nc2nc(C)c3cc(C)c(C)cc3n2)n1	13632860	JFRCOUDVUJLEIQ-UHFFFAOYSA-N	295.346	2.690	0	50	CFAA	
CCOc1ccc(C(=O)O)cc1-c1cnc2c(c1)CCN2C	1875251523	QYYBOHWPBHBQGE-UHFFFAOYSA-N	298.342	2.838	0	50	CFAA	
O=c1c2ccccc2ncn1Cc1ccc(F)cc1	38332	WHOGXJHFMZUSDN-UHFFFAOYSA-N	254.264	2.584	0	50	CFAA	
CCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)c1F	225579451	BGVPRUUMMWNMLB-YUTCNCBUSA-N	293.386	2.698	0	50	CFAA	
Cc1cnc([C@H](C)CNC(=O)Nc2ccc(F)cn2)s1	122698762	XXQRZAUBEXWNQM-MRVPVSSYSA-N	294.355	2.911	0	50	CFAA	
c1ccc(-c2nnc(CNC3(C4CC4)CCOCC3)o2)cc1	375701713	PHAMLQXMRKIPBA-UHFFFAOYSA-N	299.374	2.785	0	50	CFAA	
CSc1ccc(CN(C=O)CC[C@@H](C)N(C)C)cc1	1875325145	IPVMLBKJRRMMAZ-CYBMUJFWSA-N	280.437	2.707	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21)C1(OCc2ccccc2)CC1	1875392211	MLZNNTBKBSCUFH-BPKGMFCQSA-N	297.398	2.897	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cnc1C	893818462	HEOJMWKYQVMXPG-MLGOLLRUSA-N	298.342	2.865	0	50	CFAA	
Cn1cc(CN2CC[C@@H](F)C2)c(C2CCCC2)n1	894670660	JWWKGNXAQJBZAG-CYBMUJFWSA-N	251.349	2.622	0	50	CFAA	
O=C(Nc1ccc(F)cc1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	136300524	OKDFUBBLRJMEHI-WTTBSCSTSA-N	277.295	2.511	0	50	CFAA	
O=C(O)c1cc(F)cc2c1CCN(Cc1nccs1)C2	2325783421	YFDIGDCEVSQTPW-UHFFFAOYSA-N	292.335	2.539	0	50	CFAA	
O[C@@H]1CCN(c2ccc(-c3cc4ccc(F)cc4[nH]3)cn2)C1	2325871621	SFBXEMSYMUTLQI-CQSZACIVSA-N	297.333	2.940	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1	304343	KCKQXNZSHMOWHF-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NCc1ccc(F)cc1	453052	ZDIPGGCQSBVBIM-LBPRGKRZSA-N	273.307	2.909	0	50	CFAA	
O=C(NC(=S)Nc1cccc(O)c1)c1ccccc1	454701	AVLXRCKAACKXSZ-UHFFFAOYSA-N	272.329	2.519	0	50	CFAA	
O=C(O)c1nccn1-c1ccccc1C(F)(F)F	2528752	XCSOQAKOGLQODQ-UHFFFAOYSA-N	256.183	2.589	0	50	CFAA	
O=C1Nc2ccc(Cl)cc2C12SCCS2	2868706	OUGVURYUCVGHHT-UHFFFAOYSA-N	257.767	2.925	0	50	CFAA	
OCCNCCCOc1c(Cl)cc(Cl)cc1Cl	2931805	BLHUSQRAAPQHHN-UHFFFAOYSA-N	298.597	2.998	0	50	CFAA	
CCOc1ccc(/C=C2\[C@H](O)C3CCN2CC3)cc1	4832592	BFTBGHJUBQUVCU-RBFDBLARSA-N	259.349	2.513	0	50	CFAA	
CCc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1	4865931	NTXSOAHUSUCZIU-UHFFFAOYSA-N	285.372	2.771	0	50	CFAA	
O=C(N[C@@H]1CCCOC1)[C@@H]1CC[C@H]2CCCC[C@H]2C1	245938968	SJSIVFIEVGQUOL-LXTVHRRPSA-N	265.397	2.888	0	50	CFAA	
CN(C)CCCCNC(=O)Nc1ccccc1Cl	225519844	ZPCCFOMBJLDYRB-UHFFFAOYSA-N	269.776	2.803	0	50	CFAA	
CN(Cc1cn[nH]c1-c1ccc(F)cc1)Cc1nccn1C	55254555	KCOXLQVTHOPGOB-UHFFFAOYSA-N	299.353	2.581	0	50	CFAA	
CC(C)N(CCN1CCCCCC1)C(=O)[C@@H]1CCCOC1	345892686	UPJSQRLYJCXTEF-MRXNPFEDSA-N	296.455	2.526	0	50	CFAA	
c1ccc([C@@H]2CCN(CCNC3CCSCC3)C2)cc1	65381968	ZNENECPMJDDOOP-MRXNPFEDSA-N	290.476	2.961	0	50	CFAA	
CN[C@@H](C)c1nc(C)nn1-c1cccc(Cl)c1C	67954949	ZAMDCDAKGSVQME-VIFPVBQESA-N	264.760	2.818	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(Cc2cc(F)ccc2OC)C1	62877374	HZPNQXMBGKLKRO-MRXNPFEDSA-N	295.354	2.911	0	50	CFAA	
Cc1cnccc1N1CCN(Cc2cc(C3CC3)on2)CC1	20783454	XPTVSLGGEQAMCX-UHFFFAOYSA-N	298.390	2.578	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)N(CCO)Cc1ccco1	65535546	RJPVDKNYYXOOJP-HNNXBMFYSA-N	299.370	2.721	0	50	CFAA	
CCC[C@@]1(C)CCCN(C(=O)c2c[nH]c(C(=O)OC)c2)C1	253416598	XOESZIMPUZUYDN-INIZCTEOSA-N	292.379	2.844	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H]1CC(c2ccccc2Cl)=NO1	4504944	AAJIBHZSRNWVLB-TVQRCGJNSA-N	280.755	2.748	0	50	CFAA	
COC(=O)C1=C(C)N(C)C(=O)C[C@@H]1c1cccc(Cl)c1	4784876	FUHVEARNAPAHOV-GFCCVEGCSA-N	293.750	2.733	0	50	CFAA	
Cc1sc2ncn([C@H](CO)CC(C)C)c(=O)c2c1C	32561789	BUWWJZYCJODFPW-NSHDSACASA-N	280.393	2.654	0	50	CFAA	
Cc1cccc([C@@H](C)NC(=O)N[C@@H]2CC23CCOCC3)c1	333041679	AFYKADSQFDJYKJ-UKRRQHHQSA-N	288.391	2.924	0	50	CFAA	
CCc1cc(NC[C@H](C)Oc2cccnc2)n2nccc2n1	72438626	SRMMIJUFYOISMB-LBPRGKRZSA-N	297.362	2.566	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)c2cc(=O)cc(C)o2)C1	214961680	VQRQFBJNSMBLTK-OAHLLOKOSA-N	263.337	2.601	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CC[C@@H](N)C2)C1	237544570	UAZAJEGNUUXKDT-ZJIFWQFVSA-N	286.419	2.827	0	50	CFAA	
Cc1ccc(N2CCC[C@@H](C(=O)NC3CCCC3)C2)nc1	366054556	XIFYYVWRTKCIQY-CQSZACIVSA-N	287.407	2.665	0	50	CFAA	
Cc1ccc(OCC(N)=O)c(-c2cccc(F)c2)c1	32558338	SSVWSTQKWYQYEY-UHFFFAOYSA-N	259.280	2.665	0	50	CFAA	
Cn1cccc1C(=O)N1CC[C@H](c2ccccc2F)C1	77299265	YDMJEJOLQUAFLQ-LBPRGKRZSA-N	272.323	2.794	0	50	CFAA	
CSc1ccccc1C(=O)N1CC[C@@H]2CCN(C)C[C@@H]21	225494946	CCWZZFNCHWTIDA-JSGCOSHPSA-N	290.432	2.575	0	50	CFAA	
Cc1nc(C(C)(C)C)sc1C(=O)N(C)[C@@H]1CCC[C@H]1O	286490500	VGQWWJMVLKDSSN-GHMZBOCLSA-N	296.436	2.734	0	50	CFAA	
CCCN(Cc1ccsc1)C(=O)[C@H]1CC[C@@H](C(=O)O)C1	426667433	JAMZIIFAEPMOSC-QWHCGFSZSA-N	295.404	2.988	0	50	CFAA	
Oc1n[nH]c2c1cnc1cc(C(F)(F)F)ccc12	40164066	GZNSXGWIARISEO-UHFFFAOYSA-N	253.183	2.836	0	50	CFAA	
Cc1cc(CNC(=O)CC[C@@H](C)N2CCCC2)cnc1C	426661387	USJPXKTWOKRQRN-CQSZACIVSA-N	289.423	2.579	0	50	CFAA	
CC(C)c1ccnc(NCCC(=O)NC2CCCCC2)n1	95374392	GICQFRPNAVICEQ-UHFFFAOYSA-N	290.411	2.851	0	50	CFAA	
COc1cc(F)c(-c2nc([C@H]3CCOC3)no2)c(F)c1	96163483	QIPUSFOPHUVPED-ZETCQYMHSA-N	282.246	2.527	0	50	CFAA	
CC(C)CCO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1	236757784	ZTJYVXFNTMPTRW-KGLIPLIRSA-N	299.411	2.541	0	50	CFAA	
COCC1(C(=O)NC2(c3cc(F)ccc3F)CC2)CCC1	97674109	CCDGYZYQKDLXON-UHFFFAOYSA-N	295.329	2.887	0	50	CFAA	
CCNC(=O)c1ccnc(-c2ccc(O)c(C)c2)c1	97814899	JPEHBYBMHOAFKD-UHFFFAOYSA-N	256.305	2.512	0	50	CFAA	
COc1cccn(Cc2ccc(Cl)s2)c1=O	95508606	AFDNCKFWHCYTDD-UHFFFAOYSA-N	255.726	2.620	0	50	CFAA	
Cc1cccc(NC(=O)CCN(C)C2CCOCC2)c1C	240499932	NPCQDBOIDDMXKY-UHFFFAOYSA-N	290.407	2.743	0	50	CFAA	
C[C@H]1c2cccn2CCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1C2	248500702	VANYSLXLZYNZOE-XDQVBPFNSA-N	258.365	2.828	0	50	CFAA	
Brc1nc(Br)n2c1CCCC2	258502370	KYLXPUBFUQHXGW-UHFFFAOYSA-N	279.963	2.744	0	50	CFAA	
NC(=O)c1c(Cl)ccc(OC(F)F)c1Cl	263624005	MNKWMNUDENSNHO-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
Cc1cccc(C2(NC(=O)c3cc(=O)cc(C)o3)CC2)c1	534657523	SSGDRPQFXFYTNI-UHFFFAOYSA-N	283.327	2.676	0	50	CFAA	
CO[C@@H]1CC[C@@]2(OC)CCN(Cc3ncccc3C)[C@H]2C1	299783662	XIUYGHMLZSPRQN-HYVNUMGLSA-N	290.407	2.548	0	50	CFAA	
N=c1nc(-c2ccc(-c3cccs3)nc2)cc[nH]1	390822264	NLJSUWYYLFKTNE-UHFFFAOYSA-N	254.318	2.680	0	50	CFAA	
CC1=NO[C@](C)(C(=O)Nc2cc(Cl)ccc2N(C)C)C1	901462305	SNUIZFNRSHUPJC-AWEZNQCLSA-N	295.770	2.899	0	50	CFAA	
CCc1[nH]nc2c1CN(Cc1cccc(O)c1Cl)CC2	670448764	ZCIXEPLKXZMXNB-UHFFFAOYSA-N	291.782	2.889	0	50	CFAA	
O=C(Nc1ccccc1)[C@H]1COc2ccccc2C1	15517122	DQWSVMGOPZVPSM-CYBMUJFWSA-N	253.301	2.876	0	50	CFAA	
CCS(=O)(=O)[C@@H](C)C(=O)Nc1ccc2oc(C)cc2c1	952870332	WRCJWPPMFBVDCY-JTQLQIEISA-N	295.360	2.503	0	50	CFAA	
Cc1cc(NC(=O)COC(C)C)cc2sc(N)nc12	952989016	RNVYCILEFFXNMX-UHFFFAOYSA-N	279.365	2.550	0	50	CFAA	
FC(F)(F)c1cnc(N2CCN(CC3CC3)CC2)s1	276604518	BSNRRDXACIOVQO-UHFFFAOYSA-N	291.342	2.694	0	50	CFAA	
CC[C@@H](C)c1nc(Cc2nncn2-c2ccccc2)no1	278188201	VTEHTKBSJUMLEZ-LLVKDONJSA-N	283.335	2.755	0	50	CFAA	
CCc1ccc(F)cc1C(=O)N1CCCC[C@H]1CCN	638233738	JTXAXXJEDLPYTK-AWEZNQCLSA-N	278.371	2.732	0	50	CFAA	
Cc1cc(NC(=O)Nc2cccc(N(C)C)c2C)[nH]n1	192291511	HGECGRKFUPXLBU-UHFFFAOYSA-N	273.340	2.737	0	50	CFAA	
Cc1ccn(C)c(=O)c1NC(=O)Nc1cccc2[nH]ccc12	192278093	WNILDXCOGBZJAC-UHFFFAOYSA-N	296.330	2.819	0	50	CFAA	
CC(C)[C@@H](CNC(=O)c1ccc[nH]1)Nc1ccccc1	192911894	BVSSTNCSWYDQQL-OAHLLOKOSA-N	271.364	2.881	0	50	CFAA	
C[C@@H]1CCN(Cc2oc(-c3ccccc3)nc2C(=O)O)C1	652401031	GCZKSKBMNCJFFQ-LLVKDONJSA-N	286.331	2.882	0	50	CFAA	
Cc1n[nH]cc1CNc1cnn(C2CCCC2)c1C	195457335	GETFBZNYIFCUMK-UHFFFAOYSA-N	259.357	2.950	0	50	CFAA	
CCc1ccc(N2CCN([C@@H](C)c3ncccn3)CC2)cc1	585120743	IQMIPQQNKXXYIX-HNNXBMFYSA-N	296.418	2.922	0	50	CFAA	
c1sc(CNC2CCCCC2)nc1C1OCCO1	1614400948	XMJJUIOABGQTDV-UHFFFAOYSA-N	268.382	2.611	0	50	CFAA	
CC(C)c1ccc(N(C)CC[C@@H]2CCCCO2)nn1	1529145750	GCUQHTDTUBELIU-ZDUSSCGKSA-N	263.385	2.995	0	50	CFAA	
CCCCOc1ccc(C(=O)NCCCOC)cc1	2881592	ZZMFCBPXPUZCHN-UHFFFAOYSA-N	265.353	2.632	0	50	CFAA	
Cc1nc(CN(C)Cc2csc(C(C)C)n2)cn1C	1857705162	VQDFLNRHRZOCPJ-UHFFFAOYSA-N	278.425	2.940	0	50	CFAA	
CCCn1cnnc1[C@@H](C)Nc1nc(C)ncc1Cl	1704327450	FIGYMILAEJLBSK-MRVPVSSYSA-N	280.763	2.613	0	50	CFAA	
c1cnc(-c2noc(C[C@H]3C[C@H]4CC[C@H]3C4)n2)cn1	110672785	FALBEHURFJYDIX-GARJFASQSA-N	256.309	2.505	0	50	CFAA	
C[C@H](C(=O)O)C(=O)Nc1cc(C(F)(F)F)ccc1F	122141393	PTGPZFVIDJFBES-YFKPBYRVSA-N	279.189	2.504	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2c2ccco2)o1	237978783	LSLINYNTHRCVNT-SECBINFHSA-N	275.260	2.548	0	50	CFAA	
CCN(CCN(C)C)Cc1ccccc1Br	19634536	KRTMJGFUOSPSDQ-UHFFFAOYSA-N	285.229	2.833	0	50	CFAA	
C[C@H](NC1=NC(C)(C)Cc2c1ccc1ccccc21)C(=O)O	5433282	JJRUFODWUGEBNS-NSHDSACASA-N	296.370	2.984	0	50	CFAA	
COc1ccccc1Oc1ncccc1CNC(C)=O	11821040	CMPZWCWMKJFWLB-UHFFFAOYSA-N	272.304	2.519	0	50	CFAA	
O=C(NCc1cccnc1Oc1ccccc1)[C@@H]1CCOC1	12432854	POYRZRRHFUKHQS-CQSZACIVSA-N	298.342	2.527	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1)[C@H]1CCCC[C@H]1O	16649702	NGVIYVPDKPVFHP-QWHCGFSZSA-N	267.756	2.716	0	50	CFAA	
COc1ccc(-c2cc(C)nc(N)n2)c2ccc(C)nc12	19836400	DOATXBSSKDKYMT-UHFFFAOYSA-N	280.331	2.899	0	50	CFAA	
Cc1nn(C(F)F)cc1-c1ccc([C@H]2CNC(=O)C2)cc1	1875246548	BBZHYZMOVJOAIG-GFCCVEGCSA-N	291.301	2.857	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)c2ccccc2C)nc1	458767	CNHWSRRIPUBRCM-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
Cc1cc(CC(=O)N2CC[C@@H]2c2ccc(F)cc2)on1	618045355	GBGYBTRUHWGYCO-CQSZACIVSA-N	274.295	2.638	0	50	CFAA	
CSc1ncc(C(=O)O)c(NCCc2ccccc2)n1	20385539	QWKBQKIVEFHTIO-UHFFFAOYSA-N	289.360	2.551	0	50	CFAA	in-vitro
CC(=O)c1ccc(O[C@H]2CCCN(C)C2=O)cc1Cl	902683201	XZDQOKVIQHOUJM-ZDUSSCGKSA-N	281.739	2.542	0	50	CFAA	
NC(=O)c1cc(NC(=O)C[C@H]2CCCC2(F)F)cs1	828287466	GHDCFQCUEYVRAL-SSDOTTSWSA-N	288.319	2.611	0	50	CFAA	
Cc1cc(C[C@H](C)N=c2cc[nH]c3ccccc23)n[nH]1	1262687133	DRBLSICHDYYVMI-NSHDSACASA-N	266.348	2.731	0	50	CFAA	
C[C@@H]1CCCN1C(=O)CCn1cnc2cc(F)c(F)cc21	1875264346	PHYMUGZEGFSJBI-SNVBAGLBSA-N	293.317	2.716	0	50	CFAA	
CCCc1nc(C)c(CNc2ccc(C(N)=O)c(F)c2)o1	888093191	RXAOKKXCRSVICU-UHFFFAOYSA-N	291.326	2.786	0	50	CFAA	
CCOc1ccc([C@@H](C)NC2CCN(OC)CC2)cc1	323102905	BVMASBZXQYWVIM-CYBMUJFWSA-N	278.396	2.762	0	50	CFAA	
CC(C)c1cc(NC[C@H](C(C)C)N(C)C)ncn1	95362635	QVWRZGVUXKBABB-CYBMUJFWSA-N	250.390	2.598	0	50	CFAA	
O=C(NCc1ccco1)c1ccc(Br)o1	198922	WWIVZHRVDHGQPD-UHFFFAOYSA-N	270.082	2.565	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)N1CCCC1	339697	MXNDTLMGVMFZSU-UHFFFAOYSA-N	256.305	2.886	0	50	CFAA	
CCN1c2ccccc2S(=O)(=O)c2ccccc21	399976	SQIYZBNATIFUHF-UHFFFAOYSA-N	259.330	2.991	0	50	CFAA	
COCCOc1ccc(-c2c(C)nn3cccnc23)cc1	2356149672	PIANCJICNFHAFK-UHFFFAOYSA-N	283.331	2.730	0	50	CFAA	
CC[C@@H]1CCCCN1S(=O)(=O)c1cc(F)ccc1F	6726022	NEHSNSNLCAMADY-LLVKDONJSA-N	289.347	2.918	0	50	CFAA	
O=C(O)c1c[nH]nc1-c1ccc(C(F)(F)F)cc1	8700513	BOWZHWWJQMJYIP-UHFFFAOYSA-N	256.183	2.794	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccsc1	249685239	FPOZPKDBTRNYFN-ZIAGYGMSSA-N	278.421	2.837	0	50	CFAA	
Cc1ocnc1-c1nc([C@@H]2COc3ccccc3O2)no1	350832154	DGYMUUDPSYRMEL-NSHDSACASA-N	285.259	2.546	0	50	CFAA	
CC(C)CN1CCC(N2CCC[C@@H](c3cc[nH]n3)C2)CC1	67920193	HQLQWMJMNWSXQH-OAHLLOKOSA-N	290.455	2.710	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N1CC(F)(F)C[C@H]1CO	376101719	ITTFQVFQAZCRJB-JTQLQIEISA-N	287.306	2.554	0	50	CFAA	
CCN(CC)C(=O)[C@H]1C[C@@]12CCOc1ccc(OC)cc12	328608538	ZKZASHSIPLSUGM-RHSMWYFYSA-N	289.375	2.604	0	50	CFAA	
COc1ccccc1C[C@H](C)NCc1ccc2nonc2c1	65407906	ZRPIUQIENDGYJZ-LBPRGKRZSA-N	297.358	2.952	0	50	CFAA	
COc1ccc(NCn2nnc3ccccc32)cc1	124225	BOBQVFVCAFBBDK-UHFFFAOYSA-N	254.293	2.510	0	50	CFAA	biogenic
CCn1nccc1-c1cc(C(=O)O)c2ccccc2n1	2518748	JUBXERSWCDSMGR-UHFFFAOYSA-N	267.288	2.816	0	50	CFAA	
COC(=O)c1ccc(N(C)C(=O)OC(C)(C)C)cc1	36473614	SRTMAANFKWEYHH-UHFFFAOYSA-N	265.309	2.845	0	50	CFAA	
O=C(N[C@H]1CCCSC1)c1c(F)ccc(F)c1F	128178927	TZXMSRVTNPZWIN-ZETCQYMHSA-N	275.295	2.729	0	50	CFAA	
Cc1ccc([C@H](CNC(=O)C2CC=CC2)N(C)C)cc1	76964273	JAWXYBMXMIOXLN-INIZCTEOSA-N	272.392	2.680	0	50	CFAA	
Cc1cc(N(C)C[C@@H]2CCCCO2)n2nc(C)c(C)c2n1	72424605	OVOVISVLTSRVLG-AWEZNQCLSA-N	288.395	2.660	0	50	CFAA	
CCOC(=O)c1cc(OC)ccc1Br	35101688	FPBWUXGHDYGRLL-UHFFFAOYSA-N	259.099	2.634	0	50	CFAA	
O=C(O)CCN1CCC[C@]2(CCCc3ccccc32)C1	262662642	OEBJQVQNAKEHFJ-QGZVFWFLSA-N	273.376	2.831	0	50	CFAA	
CC(C)n1[nH]c(=O)c2c1N=C(O)C[C@H]2c1ccccc1	71279847	LQFQOZCXPUJZBU-NSHDSACASA-N	271.320	2.881	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCC[C@H](N)C2)c(C)s1	158609968	GUQAVZOLTPYBLQ-AWEZNQCLSA-N	280.437	2.637	0	50	CFAA	
C[C@@H]1Cc2cccc(C(=O)Nc3ccnc(N(C)C)c3)c2O1	450042470	UQYHJFIJYVPMRK-LLVKDONJSA-N	297.358	2.723	0	50	CFAA	
O=C(Nc1ncc(C2CCNCC2)s1)C1[C@@H]2CCC[C@@H]12	262049035	MJZSKAYWIOMECR-GHMZBOCLSA-N	291.420	2.595	0	50	CFAA	
Cc1nc([C@@H]2CN(c3ccc4ccccc4n3)CCO2)no1	373301874	IFBPCEHDZJMANR-AWEZNQCLSA-N	296.330	2.504	0	50	CFAA	
C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4CCCCC4)cn1c23	35257850	SEEHQAISCUOBGW-GFCCVEGCSA-N	296.370	2.745	0	50	CFAA	
CN(C)C(=O)CCCSC1Cc2ccccc2C1	241447037	NQRLYCLCZOXCQU-UHFFFAOYSA-N	263.406	2.755	0	50	CFAA	
Nc1cc(-c2ccc(=O)[nH]n2)ccc1NCc1ccccc1	40451233	DXDNVHPKAPSAQQ-UHFFFAOYSA-N	292.342	2.631	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCSC2)c2ccc(F)cc2n1	81032283	QPFQZCQLZULOSW-NSHDSACASA-N	290.363	2.918	0	50	CFAA	
COc1ccccc1CN1CCC[C@H](c2nccn2C)C1	82097912	LGSDAHKEYZLAHI-HNNXBMFYSA-N	285.391	2.808	0	50	CFAA	
CC(C)n1ccc(C(=O)N(Cc2ccccn2)C2CC2)n1	264860450	FNNAUAIFDZFJOY-UHFFFAOYSA-N	284.363	2.664	0	50	CFAA	
O=C(N[C@H]1CCOC1)c1cccc(-c2ccccc2)c1	82350453	NGFYQIDNRHQTBG-INIZCTEOSA-N	267.328	2.872	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@]1(C(=O)O)CC12CCCC2	146485562	RHLZKEWKVIWCPW-AWEZNQCLSA-N	269.341	2.546	0	50	CFAA	
COc1ccc(-c2cc(CO)ncc2F)c2cccnc12	426443221	JATZBOFNFRPLEO-UHFFFAOYSA-N	284.290	2.937	0	50	CFAA	
Cc1cc(-n2nc(C)nc2CSc2ccncc2)ccn1	97785414	NGJOTIYTRLYZSP-UHFFFAOYSA-N	297.387	2.966	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(SC(F)F)cc1)C(=O)O	236965429	QDIQRNJFPDOLQE-SECBINFHSA-N	289.303	2.594	0	50	CFAA	
CNc1cc(C)nc(C[C@@H]2COc3c(cccc3OC)C2)n1	95369762	DTDNVXPUJORDGW-GFCCVEGCSA-N	299.374	2.629	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2cc(C=O)on2)CC1	238850452	BREMTGIAFLETQH-UHFFFAOYSA-N	280.324	2.602	0	50	CFAA	
Cc1nc(C)c(C)c(N(C)Cc2ccncc2C)n1	91665288	UGDASZSBMMQLKS-UHFFFAOYSA-N	256.353	2.742	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)CC(C)(C)C1	239412511	SUMAGSKXLZKFKL-ZOBORPQBSA-N	293.407	2.984	0	50	CFAA	
Cc1cccc(Cn2ncnc2[C@H](C)CN2CCCC2)c1	91425958	LIDKUXZENJEOQT-OAHLLOKOSA-N	284.407	2.834	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccc(F)cc1)C2	257355227	YXDFSLSXLYAAPF-WDNDVIMCSA-N	263.312	2.608	0	50	CFAA	
Cc1cc(C(=O)N2CC[C@H]2c2ccc(F)cc2)nc(C)n1	618046905	HXNPDZMDNBJZON-HNNXBMFYSA-N	285.322	2.820	0	50	CFAA	
CC[C@@H](NC(=O)CCCn1ccnc1)c1ccc(C)cn1	299790772	CLEMMXYNEYXGNE-CQSZACIVSA-N	286.379	2.634	0	50	CFAA	
CCc1cccc(NC(=O)N[C@@H](C)c2nncn2CC)c1	299757633	IAMZTPSTRXVVHB-NSHDSACASA-N	287.367	2.743	0	50	CFAA	
CC1(C)CC(NC(=O)CCCn2cccc2)CC(C)(C)N1	665856497	XPDMZZKELHBVGU-UHFFFAOYSA-N	291.439	2.694	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H](C2CC2)C1)N1CC[C@@]2(CCOC2)C1	685939600	GQLRNEOZMXGJIW-BFYDXBDKSA-N	292.423	2.777	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CC[C@H](c3cnccn3)C2)c1	1362984746	PLAJHZYWZSQPNU-AWEZNQCLSA-N	281.359	2.723	0	50	CFAA	
CC(C)/N=c1\ccccn1C(=O)CCc1ccco1	201603715	JMAKSFTYQGNJOP-JQIJEIRASA-N	258.321	2.663	0	50	CFAA	
C[C@H](c1nc(-c2ccon2)no1)n1ccc(C(F)(F)F)n1	632087435	URJRBEDYTWZCNI-ZCFIWIBFSA-N	299.212	2.549	0	50	CFAA	
C[C@@H](O)[C@](C)(CNc1cnccn1)Cc1ccccc1	276729362	LDYDEVTZBAWVPQ-CJNGLKHVSA-N	271.364	2.518	0	50	CFAA	
COc1ccc2cc(C(=O)N3CCCCC3)cnc2c1	169833836	JYBHAXKIFGSHCT-UHFFFAOYSA-N	270.332	2.870	0	50	CFAA	
COc1ccc(-c2cc(C=O)cc3c2OCCCO3)cn1	407985891	PWZWHKMIMNBOKQ-UHFFFAOYSA-N	285.299	2.731	0	50	CFAA	
CCc1cnc(CNC(=O)c2cc3ccc(C)cc3[nH]2)o1	170598401	OJKISCXLAZILLQ-UHFFFAOYSA-N	283.331	2.957	0	50	CFAA	
Cc1cccc(OCCN(C)C(=O)c2c[nH]nc2C2CC2)c1	170597809	KDSKDQZWLJYALW-UHFFFAOYSA-N	299.374	2.747	0	50	CFAA	
C[C@H]1CCCN(C(=O)Nn2cnc3ccccc32)[C@H]1C	170644622	LKLFTLLJSKSBKR-RYUDHWBXSA-N	272.352	2.820	0	50	CFAA	
FC(F)COCCN1CCS[C@@H]2CCCC[C@@H]21	189533382	DFNTVXLDZGQFEA-WDEREUQCSA-N	265.369	2.628	0	50	CFAA	
COC[C@](C)(NCc1ccc2c[nH]nc2c1)C(F)(F)F	662186716	UZTRHQAINMYCIT-LBPRGKRZSA-N	287.285	2.620	0	50	CFAA	
Cc1cc(O)ccc1C(=O)NC1(CO)CCCCCC1	584896784	PDOYKFKGCBGIID-UHFFFAOYSA-N	277.364	2.516	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H]1CCCc2nc[nH]c21	585122600	FTTDYWYVPWLTSK-MNXVOIDGSA-N	273.380	2.730	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ncccn1	585128380	ZTJIZCDDPGVXDA-ZQDZILKHSA-N	285.391	2.966	0	50	CFAA	
COc1cccc([C@@H](C)C(=O)Nc2cc(OC)ns2)c1	1615587173	UUPJHZVTHCKXPF-SECBINFHSA-N	292.360	2.903	0	50	CFAA	
C[C@@H](CCO)CN[C@@H](C)c1nc(Cl)ccc1F	1615587462	MFFJVIGWHMVWEL-IUCAKERBSA-N	260.740	2.543	0	50	CFAA	
CCOc1ncnc2ccc(Br)cc12	143699	CDKCNEGDPOMQDX-UHFFFAOYSA-N	253.099	2.791	0	50	CFAA	in-vitro
CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1	12379777	AOXVHUOTCWJQLK-UHFFFAOYSA-N	296.373	2.507	0	50	CFAA	
CC(C)[C@@]1(O)CN(C(=O)C2C(C)(C)C2(C)C)C[C@@H]1C	219837821	ZDTDSARWOSKUEE-ZBEGNZNMSA-N	267.413	2.534	0	50	CFAA	
Fc1ccc(COc2cccc(CNc3nn[nH]n3)c2)cc1	5996467	BGRJBIBMSAFVKX-UHFFFAOYSA-N	299.309	2.530	0	50	CFAA	
CCN1CCC[C@@H]1Cn1sc2ccccc2c1=O	13833683	IOHBIRVTJUGAEU-LLVKDONJSA-N	262.378	2.547	0	50	CFAA	
CCCCNC(=O)CCc1nnc(C2CCCCC2)o1	14977740	KALZQRDPBCUOAL-UHFFFAOYSA-N	279.384	2.966	0	50	CFAA	
O=C1O/C(=C2\SC(=S)N=C2O)c2ccccc21	17123929	LAQOKZNZHGASRM-FPLPWBNLSA-N	263.299	2.514	0	50	CFAA	
CCCCC(=O)Nc1ccc(Br)cn1	17441885	ZJCFEGZQUFZKKX-UHFFFAOYSA-N	257.131	2.973	0	50	CFAA	
CCc1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100320454	ZBGIPRHVCXCOFL-JURCDPSOSA-N	285.343	2.710	0	50	CFAA	
CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC	906039356	BDOJNMCUZWUNBB-UHFFFAOYSA-N	299.378	2.775	0	50	CFAA	
C[Si](C)(C)c1ccc(CNCc2cccnc2)cc1	235735128	IKYICAPETCICPI-UHFFFAOYSA-N	270.452	2.917	0	50	CFAA	
C[C@H](NC1CCNCC1)c1cccc2cccnc12	1875283272	LUGPKWJXHOZGCV-LBPRGKRZSA-N	255.365	2.637	0	50	CFAA	
O=C(c1ccnc2[nH]ncc12)N1CC[C@H]2CCC[C@@H]2CC1	1875326362	ICWZKUZBSKADLP-VXGBXAGGSA-N	284.363	2.610	0	50	CFAA	
C1CS[C@H](CNc2nnc(C3CC3)s2)CS1	154171666	KVCRNRUGCYWGAG-MRVPVSSYSA-N	273.452	2.676	0	50	CFAA	
Cc1c[nH]nc1CN1CCO[C@H](c2ccccc2Cl)C1	290357191	GHKNHHNHRHBYKR-HNNXBMFYSA-N	291.782	2.945	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(C(=O)CC2CCCC2)C1	336232317	LMGUZJPBIXKPRT-ZDUSSCGKSA-N	253.386	2.576	0	50	CFAA	
CN(CC1(O)CC1)c1nc2ccccc2cc1Cl	2325767402	JZLDJCURAMCZFP-UHFFFAOYSA-N	262.740	2.849	0	50	CFAA	
FC(F)(F)c1cc(-c2cccs2)nc2ncnn12	35395	XMKJDVXRDGBKRF-UHFFFAOYSA-N	270.239	2.872	0	50	CFAA	
Cc1nnc2c3c4c(sc3nc(C)n12)CCCC4	87516	HZTFNWZISKIRNG-UHFFFAOYSA-N	258.350	2.835	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c(Cl)c1	613973	QQCLUILDHVMCAZ-GHMZBOCLSA-N	267.756	2.898	0	50	CFAA	
Cc1cccnc1NC(=O)[C@H]1CC(=O)OC12CCCCC2	1405720	RGNCTDVUGNIUTK-GFCCVEGCSA-N	288.347	2.595	0	50	CFAA	
C[C@@H](CN1CCCC1)N(C)C(=O)OCc1ccccc1	2580993	SRLKSFOHRPUQLI-AWEZNQCLSA-N	276.380	2.739	0	50	CFAA	
CCCc1cnc(N2C[C@@H]3[C@@H](CCC[C@@]3(O)CC)C2)nc1	2356139562	SHPVGZXNQWRLQP-UXLLHSPISA-N	289.423	2.807	0	50	CFAA	
CCCNC(=O)C(=O)NC1CCC(C(C)(C)CC)CC1	2812095	IGOKMYAQOJXRJI-UHFFFAOYSA-N	282.428	2.624	0	50	CFAA	
Nc1ccc(C(=O)c2ccccc2C(=O)O)cc1Cl	2859212	FTMFNZFMDOEBKD-UHFFFAOYSA-N	275.691	2.851	0	50	CFAA	
O=C(NCCOCc1ccc(Cl)cc1)c1cccnc1	2990141	DUSDXPZNPTWKRV-UHFFFAOYSA-N	290.750	2.682	0	50	CFAA	
CC[C@@H](C)N(Cc1ccncc1)C(=O)COc1cccnc1	55099872	LYVCYNNDOUKZGU-CQSZACIVSA-N	299.374	2.683	0	50	CFAA	
C[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)O)C1	226445432	UBRAIHYXQBCAKU-GXSJLCMTSA-N	253.729	2.808	0	50	CFAA	
CCc1cc(C(=O)Nc2ccc(OC)c(OC)c2)no1	20191970	QGMCCPXKMAROMI-UHFFFAOYSA-N	276.292	2.507	0	50	CFAA	
CCC[C@H](C(=O)c1ccc(O)c(OC)c1)N1CCCC1	96032836	LGTMQHOZRKNUTB-CYBMUJFWSA-N	277.364	2.848	0	50	CFAA	in-vitro
CCC(CC)CN1CCN(C2CCCC2)[C@H](CCO)C1	39362567	KIGMJIYOBWCDRE-QGZVFWFLSA-N	282.472	2.734	0	50	CFAA	
Cc1cc(COc2cc(F)ccc2-c2ccnn2C)ncn1	427528798	UBLUIUQRIYTKHR-UHFFFAOYSA-N	298.321	2.904	0	50	CFAA	
COCc1cccc(C(=O)O[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c1	252505000	HQYSBURLVMBORY-RRFJBIMHSA-N	290.359	2.803	0	50	CFAA	
O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccncc1	2765969	JQOVXEHJEDLNEV-UHFFFAOYSA-N	296.305	2.718	0	50	CFAA	
CCC(=O)N[C@@H](CC)c1ccc(OC)c(OC)c1	72446945	LBZYZNFJWUVNNT-NSHDSACASA-N	251.326	2.681	0	50	CFAA	
Cc1ccc(-c2ccnc(NCCOC(C)C)n2)c(C)n1	71576107	SUOQKWFEXJJHGU-UHFFFAOYSA-N	286.379	2.992	0	50	CFAA	
O=C(c1ccccc1OC(F)F)N1CCOC2(CCC2)C1	128010312	XVJXDBMNHXXBCZ-UHFFFAOYSA-N	297.301	2.683	0	50	CFAA	
Cc1ccccc1[C@@]1(O)CCN(c2ccc3cc[nH]c3n2)C1	72157957	NGLNWPXPLIWRQF-GOSISDBHSA-N	293.370	2.969	0	50	CFAA	
COc1cc(CN(C)CC2(CO)CCCC2)ccc1F	215600152	AJWLKODSLPMXMI-UHFFFAOYSA-N	281.371	2.819	0	50	CFAA	
CN(C[C@@H]1CCCN1C)C(=O)c1sccc1Cl	335599656	CTYSNCDYYCAWQI-VIFPVBQESA-N	272.801	2.568	0	50	CFAA	
Cc1cc(N2CC(Cc3ccc(F)c(F)c3)C2)ncn1	336456864	BQSBHVJJMUIGDH-UHFFFAOYSA-N	275.302	2.742	0	50	CFAA	
c1csc(-c2ccnc3nc(-c4ccncc4)nn23)c1	71385189	TWSXXQUTVIIUNI-UHFFFAOYSA-N	279.328	2.915	0	50	CFAA	
CCCC(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1	223565895	BTRSAOHVPDDJND-LEHRNKBSSA-N	298.386	2.963	0	50	CFAA	
CC[C@@H](C)N(Cc1ccccc1F)C(=O)Cn1ccnc1	199317722	KCDIQSREZKJQDN-CYBMUJFWSA-N	289.354	2.850	0	50	CFAA	
COc1cccc(C2(NC(=O)c3ocnc3C3CC3)CC2)c1	288603019	OFBLAIQPIHOUAY-UHFFFAOYSA-N	298.342	2.980	0	50	CFAA	
Cc1nnc2ccc(-c3noc([C@H]4CCC(C)(C)O4)n3)cn12	289182121	WMHYXLUCYSBESM-LLVKDONJSA-N	299.334	2.718	0	50	CFAA	
Cc1cccc(CNC(=O)CN2CCC(F)(F)[C@H](C)C2)c1	289899473	SIPICMVPHVNNDB-CYBMUJFWSA-N	296.361	2.588	0	50	CFAA	
CCN(Cc1ccc(Cl)s1)C(=O)/C=C/CN(C)C	264589522	ALLSVBHLRQKSNB-AATRIKPKSA-N	286.828	2.868	0	50	CFAA	
CCCCCc1cn([C@@H]2c3ccccc3C[C@@H]2O)nn1	91665369	STMGIHOIPITUSP-JKSUJKDBSA-N	271.364	2.517	0	50	CFAA	
OCCSc1cc(C(F)(F)F)cc(Cl)n1	91694985	CSRPBKXLJKSMBT-UHFFFAOYSA-N	257.664	2.838	0	50	CFAA	
COCCC[C@]1(CO)CCCN(Cc2ccsc2)C1	91896210	JFKPXPQXZTUGDB-OAHLLOKOSA-N	283.437	2.749	0	50	CFAA	
COc1cc(CN[C@@H]2C[C@H]3CC[C@H]2C3)cc(OC)c1	247918277	XAFMGMIXOREPAN-DETPVDSQSA-N	261.365	2.982	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](NCCCF)CC1	183620634	LIIDMUWJUGRVAK-LBPRGKRZSA-N	274.380	2.725	0	50	CFAA	
COCc1nc([C@H]2CCOC2)n(-c2cccc(C)c2C)n1	670458635	GRQDFQORFWFRNQ-ZDUSSCGKSA-N	287.363	2.534	0	50	CFAA	
CCCc1ncncc1C(=O)NCCCC[C@H]1CCCO1	670438271	MPPRANRZVFSPQU-ZDUSSCGKSA-N	291.395	2.508	0	50	CFAA	
c1cncc(-c2nc(N[C@H]3CCOC3)c3ccccc3n2)c1	301760780	CJPLNXLMQNBZGT-ZDUSSCGKSA-N	292.342	2.893	0	50	CFAA	
O=C(CC1(O)CCCC1)N1CCC[C@H]1Cc1ccccc1	304369562	ZQNNKNMWNIXIJL-INIZCTEOSA-N	287.403	2.915	0	50	CFAA	
COc1ccc(F)cc1[C@H](C)NC(=O)Cc1cc(C)no1	553337104	XXZVHCIWDYJOLC-JTQLQIEISA-N	292.310	2.551	0	50	CFAA	
C[C@H]1CC(NC[C@H]2CCO[C@@H]2C(C)(C)C)C[C@H](C)O1	189238274	LRURMBRTEMRCFQ-XPCVCDNBSA-N	269.429	2.983	0	50	CFAA	
COc1cnc(C(=O)N2CC3(CCCC3)[C@H]2C(C)C)nc1	574615849	AGFSXVYMQZOBSL-CYBMUJFWSA-N	289.379	2.526	0	50	CFAA	
Cc1cc(O)nc(CNC(=O)[C@@H]2C[C@H](C)CC(C)(C)C2)n1	585130194	KHUKEMHLCONNSI-CMPLNLGQSA-N	291.395	2.569	0	50	CFAA	
CSC(=O)N[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC(=O)O)(C3)C2	1083070980	JQOPKTCDTCLMEC-RHDKGSJBSA-N	283.393	2.873	0	50	CFAA	
Cc1cc(O)nc(N2CC[C@H](c3ccccc3F)C2)n1	1615553883	ZVOOYWUWQNCZOI-NSHDSACASA-N	273.311	2.624	0	50	CFAA	
CN1CC[C@H](CN(C)Cc2ccc(Cl)c(F)c2)C1	216479557	ZNWMEBREPBJVJE-LBPRGKRZSA-N	270.779	2.863	0	50	CFAA	
O=C(NCCCc1ncc[nH]1)c1scc2c1CCCC2	223265210	VEDHUOYLWSZINN-UHFFFAOYSA-N	289.404	2.713	0	50	CFAA	
CCc1cnc(C)nc1N[C@H](CC(=O)O)c1ccccc1	1704330636	YNUHZRSMSLFRMW-CQSZACIVSA-N	285.347	2.975	0	50	CFAA	
Cc1ncsc1CN1CC[C@@H](C)[C@@H](n2ccnc2)C1	247280106	YNSNXIOEDSJHRC-YPMHNXCESA-N	276.409	2.731	0	50	CFAA	
CC(C)CCOc1cccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c1	1772707299	NJCMHZJNAAEGML-BPQIPLTHSA-N	289.419	2.924	0	50	CFAA	
COc1ccc(C)cc1NC(=S)N1C[C@H](C)O[C@H](C)C1	18152388	XGGJRYASQMMAEN-TXEJJXNPSA-N	294.420	2.810	0	50	CFAA	
Cc1cccc(CN2CCN(C3CCC3)CCC2=O)c1	200480464	USIYTLZONSSKNV-UHFFFAOYSA-N	272.392	2.582	0	50	CFAA	
COc1ccc(OCCCN(C)CC2CCOCC2)cc1	155810258	BAAAGDNPDQXJOU-UHFFFAOYSA-N	293.407	2.823	0	50	CFAA	
CC(C)N1C[C@@H](CN2CCCCCC2)CCC1=O	1857684352	KKCITALLBIIZMI-CQSZACIVSA-N	252.402	2.509	0	50	CFAA	
Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1	2386872	HBBXWMALJNZDOM-GFCCVEGCSA-N	279.336	2.515	0	50	CFAA	in-vitro
CCc1nnc([C@@H](C)N2CC[C@H](Nc3ccccc3)C2)o1	111216010	UQENOGYBDKTRKV-OCCSQVGLSA-N	286.379	2.879	0	50	CFAA	
C[C@H]1OCC[C@]1(C)NC(=O)CCc1c[nH]c2ccccc12	230105101	MFNQJJGYRHQEMG-PXAZEXFGSA-N	286.375	2.784	0	50	CFAA	
O=C1NCc2c(NCc3scnc3C3CC3)cccc21	585083606	OBKNETWWNOEVNG-UHFFFAOYSA-N	285.372	2.876	0	50	CFAA	
COc1ccnc([C@H](C)NCc2scnc2C)c1	863983327	FUJLDPKQEABTFL-VIFPVBQESA-N	263.366	2.706	0	50	CFAA	
CC1(CNC(=O)c2cc3n(c2)CCCC3)C[C@@H]2C[C@H]2C1	1875268699	NAEXDLJKZXMLHB-STQMWFEESA-N	272.392	2.990	0	50	CFAA	
c1cc(OC[C@H]2C[N@@]2C2CCC2)cc(Oc2ccncn2)c1	1875382362	YVFROHNOBLRZLX-VLIAUNLRSA-N	297.358	2.884	0	50	CFAA	
CN(C)C(=O)CCCN[C@@H]1CCC[C@H](C(F)(F)F)C1	129522207	MYUOTNGVBGKZPO-WDEREUQCSA-N	280.334	2.566	0	50	CFAA	
Cc1nc(O)cc(NCCc2cccc(C(F)(F)F)n2)n1	893972274	IVIYZIJKAVJDFZ-UHFFFAOYSA-N	298.268	2.559	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2Cc2sc(C)nc2C)n[nH]1	407950655	CCNTVHRHBCSEDF-LBPRGKRZSA-N	291.424	2.914	0	50	CFAA	
COc1cc(Nc2c3c(nn2C)CSC3)cc(OC)c1	2100480936	VSUUMWJFJDPEFP-UHFFFAOYSA-N	291.376	2.928	0	50	CFAA	
Cc1ccc(C2(NC(=O)[C@H]3CCc4nccn43)CCC2)cc1	2325791549	NOELPEFOGXJKQE-OAHLLOKOSA-N	295.386	2.874	0	50	CFAA	
C[C@H]1CCC[C@@]1(C)CNC1=NC[C@H]2CC[C@@H](C)CN12	2325863773	WEYSEHJRMONEMA-CTASWTNQSA-N	263.429	2.872	0	50	CFAA	
CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	29464	KKXGFVSSECVTNB-UHFFFAOYSA-N	265.309	2.651	0	50	CFAA	
CCc1nnc(NC(=O)[C@H](CC)Oc2ccccc2)s1	55471	OYTHYDKFEOZQKH-NSHDSACASA-N	291.376	2.897	0	50	CFAA	
CN(C)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	195210	RQRDKFBOKNKQTI-UHFFFAOYSA-N	266.300	2.553	0	50	CFAA	
Cc1nc(=O)c(-c2ccccc2)c(C)n1C[C@H]1CCCO1	202046	PGLZSWWDARWWHG-OAHLLOKOSA-N	284.359	2.706	0	50	CFAA	
O=C1C[C@](O)(C(F)(F)C(F)(F)F)Oc2ccccc21	306608	BKZKADMBAHDGRH-SECBINFHSA-N	282.164	2.538	0	50	CFAA	
CN(C)CCCN(CCCN(C)C)CC1CCCCC1	2479841	UDZPQLZRUGBSBV-UHFFFAOYSA-N	283.504	2.772	0	50	CFAA	
Cc1ccc(OCc2ccc3c(n2)NCC3)c(C)n1	2356155920	NTQFWLVUDOHAHD-UHFFFAOYSA-N	255.321	2.640	0	50	CFAA	
FC(F)(F)c1nc2ncc(Br)cc2[nH]1	3883004	QOYUQFRNTGHVHL-UHFFFAOYSA-N	266.020	2.739	0	50	CFAA	
O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(F)c1	9500948	WDIHGVLNAMSDFB-UHFFFAOYSA-N	298.317	2.970	0	50	CFAA	
COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1F	10301882	HYAIAIVCUMJJIM-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CCOCCN1CCN([C@H](C)c2cccnc2)C[C@H]1CC	252474811	MSLCFPUXBGDRFS-NVXWUHKLSA-N	291.439	2.575	0	50	CFAA	
C[C@@H](SCc1cn2cccnc2n1)C(=O)OC(C)(C)C	252489170	JIQSLIPLUZFHDN-SNVBAGLBSA-N	293.392	2.693	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN1[C@@H](C)CCC[C@H]1C	35358095	NPFMVLLMEBJEBL-XHSDSOJGSA-N	277.408	2.998	0	50	CFAA	
C[C@H]1C[C@H]1c1ccc(CN(C2CC2)S(=O)(=O)C2CC2)o1	122907702	NNDXAJMZRWDOBY-IINYFYTJSA-N	295.404	2.860	0	50	CFAA	
C[C@H]1CCCC[C@H]1NC(=O)c1nn[nH]c1-c1ccccc1	188422587	PTQSDFRSWWBQME-WCQYABFASA-N	284.363	2.780	0	50	CFAA	
Cc1cn(CCn2ccnc2[C@@H](C)c2ccccc2)nn1	77286692	JACFCQOEAFHBFJ-AWEZNQCLSA-N	281.363	2.635	0	50	CFAA	
CCC1(C(=O)N=c2cc(-c3ccccc3)[nH][nH]2)CCOCC1	332629373	DJQCUTXYANNXPP-UHFFFAOYSA-N	299.374	2.644	0	50	CFAA	
C[C@@H]1CC[C@@H](CC(=O)Nc2cnn(C[C@H]3CCCO3)c2)C1	363155425	NJCDBJMEHQMOHV-UMVBOHGHSA-N	291.395	2.827	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(Cc3ccncc3Cl)C2)n1	215125381	LLFIENBZNLIOEQ-AWEZNQCLSA-N	290.798	2.995	0	50	CFAA	
CCNc1nc(C)cc(Nc2ccc(NC(C)=O)cc2)n1	72436829	MSYLSHTXUPTOEN-UHFFFAOYSA-N	285.351	2.919	0	50	CFAA	
CN(Cc1cccc(Cn2cccn2)c1)C1CCOCC1	215744942	WSVRCQVKYWDAIB-UHFFFAOYSA-N	285.391	2.542	0	50	CFAA	
OC[C@@H]1CCCCCN1Cc1ccc(F)c(F)c1F	216156287	XOQWDJHOFZRZTE-NSHDSACASA-N	273.298	2.841	0	50	CFAA	
CC(C)Oc1ncccc1C(=O)N[C@@H]1CCOC(C)(C)C1	284269429	RDQJXWVZHHKRCG-GFCCVEGCSA-N	292.379	2.556	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H](N)C1)c1cccc(Cl)c1	178325777	VECDLLZOBUNTLC-ZHZWZMEUSA-N	278.783	2.693	0	50	CFAA	
Cc1cnn([C@H](C)C(=O)NCc2ccc3ccccc3n2)c1	221328660	DJINKUWTYPAIHQ-CYBMUJFWSA-N	294.358	2.617	0	50	CFAA	
O=C(O)CCn1cnc(-c2ccc(Cl)cc2)c1	195751309	LGXGSPKFEASLAL-UHFFFAOYSA-N	250.685	2.678	0	50	CFAA	
CCCc1ccc(CN2C[C@@H](C(=O)O)[C@H](C3CC3)C2)o1	91807856	ITJVQZRJRTYXMM-LSDHHAIUSA-N	277.364	2.775	0	50	CFAA	
CCn1nc(CC2CC2)nc1-c1ccccc1N(C)C	95505918	KXGDBHSBFOVKNZ-UHFFFAOYSA-N	270.380	2.984	0	50	CFAA	
CCNc1ccc(C[C@@H]2COc3cc(OC)ccc3C2)nn1	91433879	JHYSQTNEYXZSFE-GFCCVEGCSA-N	299.374	2.711	0	50	CFAA	
CCc1ncc(-c2ncnn2Cc2ccc(Cl)cc2)cn1	91644686	BHGZKCBYHBTAGK-UHFFFAOYSA-N	299.765	2.999	0	50	CFAA	
CC(C)n1ccc(C(=O)N2Cc3ccccc3O[C@@H](C)C2)n1	293838475	DHNIOESNKMBRBQ-ZDUSSCGKSA-N	299.374	2.887	0	50	CFAA	
c1cnc2ccc(CN3CCC4(CCNCC4)C3)cc2c1	262128806	XZFQCILWCFUZCD-UHFFFAOYSA-N	281.403	2.810	0	50	CFAA	
CCCOCC(=O)NC1(Cc2ccc(Cl)cc2)CC1	534647358	PZKKOVFFPGFHGN-UHFFFAOYSA-N	281.783	2.958	0	50	CFAA	
Cc1cccc(C2(NC(=O)C[C@@H]3CCOC3)CC2)c1	534581908	DWTNHDGBSJTMLF-ZDUSSCGKSA-N	259.349	2.527	0	50	CFAA	
COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cccnc1N	147857106	GMFQSQNAGPWXPZ-SECBINFHSA-N	290.294	2.730	0	50	CFAA	
CCC[C@@]12CC[C@@]3(OC(C)=O)C[C@H]1CC[C@H]3C2=O	822800809	BUKXLZUCNYADKJ-AYRXBEOTSA-N	250.338	2.868	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](C)C2=CCCCC2)c(O)n1	825166306	WPVFQWKNKHZNKZ-LLVKDONJSA-N	260.337	2.714	0	50	CFAA	
CC(C)Cc1ccc(CN2CCN3C(=O)OC[C@@H]3C2)s1	821459951	PSVHNXPBMHCASE-LBPRGKRZSA-N	294.420	2.583	0	50	CFAA	
CCn1cncc1CN1CCC[C@@]1(C)C(=O)OC(C)(C)C	585135891	HOASXSNGYFZCRL-INIZCTEOSA-N	293.411	2.599	0	50	CFAA	
Cc1ccccc1C1(NC(=O)c2cccc(O)n2)CC1	584899962	CYDYPTVNYNNWRV-UHFFFAOYSA-N	268.316	2.515	0	50	CFAA	
CC1(C)C[C@@H](C(=O)N2CCC3(CCCC3)C2)CCO1	584884108	NLCIITXLRDSBBM-ZDUSSCGKSA-N	265.397	2.984	0	50	CFAA	
C[C@@H](c1ccc(Cl)cc1)N(C)CCn1cncn1	244811746	SKLFVVGIOAEICC-NSHDSACASA-N	264.760	2.625	0	50	CFAA	
C[C@H]1CN(C(=O)c2cccs2)CC[C@]1(O)C1CCC1	1565516104	RQFXYCCBZOEKSP-XHDPSFHLSA-N	279.405	2.761	0	50	CFAA	
O=C(c1ccc(-c2ccncc2)o1)N1CCCCC1	952962907	IPWJXXSSZDXTAJ-UHFFFAOYSA-N	256.305	2.968	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NCc1cc(C(=O)O)nn1C	635306139	QFFJSCPQEOBVTN-MRVWCRGKSA-N	293.411	2.669	0	50	CFAA	
Cc1cc(C)c(CNC(=O)NC[C@H]2CC[C@@H](O)C2)c(C)c1	170608188	WNRUMXXRYIUOGU-LSDHHAIUSA-N	290.407	2.572	0	50	CFAA	
Cn1cc(CCC(=O)Nc2cnns2)c2ccccc21	189583117	RQNMYANGADGGGZ-UHFFFAOYSA-N	286.360	2.601	0	50	CFAA	
CN(C(=O)Cc1cccc(Cl)c1)[C@@H]1CCCC[C@H]1O	71384725	BHHJZKSRZGUTSJ-ZIAGYGMSSA-N	281.783	2.644	0	50	CFAA	
Cc1cnc(CNc2cc(C(F)(F)F)nc(Cl)n2)[nH]1	693476850	FWOIVMQISJKBJO-UHFFFAOYSA-N	291.664	2.792	0	50	CFAA	
CC[C@H]1OCC[C@@H]1NC(=O)Nc1cncc(Cl)c1C	1615204731	MUSIPOYERDXGAG-CMPLNLGQSA-N	283.759	2.732	0	50	CFAA	
c1ccc(-c2n[nH]cc2CNc2cnc3[nH]ncc3c2)cc1	1658697717	BHBZMZSMOVEJEA-UHFFFAOYSA-N	290.330	2.960	0	50	CFAA	
Cc1nscc1[C@@H](C)NCC1([C@@H](O)C(C)C)CC1	1615588888	UKFSXNFBTVGGHR-MFKMUULPSA-N	268.426	2.899	0	50	CFAA	
CO[C@H](C)C(=O)Nc1cc(C(F)(F)F)c(F)cc1O	1615603247	WIDDIDHDOBXBGZ-RXMQYKEDSA-N	281.205	2.524	0	50	CFAA	
CC(C)(C)c1noc(C2C[C@@H]3CSC[C@H](C2)C3=O)n1	1616038083	SQPMZXHVHJYZOJ-PBINXNQUSA-N	280.393	2.793	0	50	CFAA	
CS(=O)(=O)N(Cc1ccccc1F)c1ccccc1	366608	OYQUZMARTWRXNU-UHFFFAOYSA-N	279.336	2.792	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)CCc2ccccc2Cl)C1	237466128	GMOFEKNKSDFPGA-GXTWGEPZSA-N	294.826	2.858	0	50	CFAA	
Cc1cccc(-c2nnc(SCCC(=O)O)o2)c1	6747515	JGWRPVRSGKJFKG-UHFFFAOYSA-N	264.306	2.612	0	50	CFAA	
O=c1ccnc(SCc2cccc(Br)c2)[nH]1	17750635	PNVWWNRXQZSFFY-UHFFFAOYSA-N	297.177	2.825	0	50	CFAA	
O[C@H](CCc1ccc(Cl)cc1)Cn1ccnc1	22054857	YAHZVMVZBIMHGM-CYBMUJFWSA-N	250.729	2.530	0	50	CFAA	in-vitro
C[C@H](Oc1cccc2ccccc12)C(=O)NC1CC1	6010759	SAIBEHFXOBIESB-NSHDSACASA-N	255.317	2.886	0	50	CFAA	
Cc1nc2ccccc2c(=O)n1CC(=O)c1cccs1	6703005	OWWMAQQZCGFHDE-UHFFFAOYSA-N	284.340	2.649	0	50	CFAA	
COc1nc(NCc2nc(C(C)(C)C)cs2)ncc1F	1772700772	DRRHIURNELHENE-UHFFFAOYSA-N	296.371	2.990	0	50	CFAA	
CC(C)Cc1nnc(NC(=O)Cc2ccccc2)s1	5284678	RMQAFPHNCWYANH-UHFFFAOYSA-N	275.377	2.918	0	50	CFAA	
CCC[C@@H](NC(=O)c1cc[n+]([O-])cc1)c1ccccc1	16498299	YUTFALUBYVCFPC-OAHLLOKOSA-N	270.332	2.591	0	50	CFAA	
COCc1noc(CN2CCC(c3ccccc3)CC2)n1	19228372	DNLFNBPSTUZNTB-UHFFFAOYSA-N	287.363	2.596	0	50	CFAA	
O=C(N[C@H](C(=O)O)c1ccccc1)OCc1ccccc1	334638	RLDJWBVOZVJJOS-AWEZNQCLSA-N	285.299	2.739	0	50	CFAA	in-vitro
Cc1cc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)oc1C	221723581	BGKZXNZQRHVTLF-AVGNSLFASA-N	291.347	2.754	0	50	CFAA	
O=C(NCCc1cc2ccccc2o1)c1cccnc1	123785112	UOQYDKGOWJDXJS-UHFFFAOYSA-N	266.300	2.800	0	50	CFAA	
CC(C)c1nc(N2CCC[C@@]3(CCNC3)C2)c2cc[nH]c2n1	634809069	JWYWXXQALTUAAT-KRWDZBQOSA-N	299.422	2.661	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CC[C@](C)(C(=O)O)C2)s1	237692908	COXCWUOKFFUHAZ-HNNXBMFYSA-N	295.404	2.702	0	50	CFAA	
CC(C)[C@@H](CNC(=O)N1CCC(C)(C)C1)c1ccnn1C	242273766	YFSCESHJFYCDMH-CYBMUJFWSA-N	292.427	2.601	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	8130459	RICFVNYFGWHZJQ-UHFFFAOYSA-N	283.393	2.650	0	50	CFAA	
OCc1ccc(F)cc1-c1cnc(C2CCOCC2)o1	904797176	UYSJTWYHTDHOSB-UHFFFAOYSA-N	277.295	2.867	0	50	CFAA	
Cc1cc(C)c(-n2c[n+]3c(n2)COC[C@H]3C(C)C)c(C)c1	1857790431	BYKASQPCKJNOTO-HNNXBMFYSA-N	286.399	2.812	0	50	CFAA	
C[C@@H](CNC(=O)c1ccns1)COCc1ccccc1	952992592	AGCZRDYDJDWVDN-LBPRGKRZSA-N	290.388	2.726	0	50	CFAA	
CNC(=O)c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1C	1875361188	TYBUTXNCRZDCHT-UHFFFAOYSA-N	296.370	2.723	0	50	CFAA	
Cc1ccc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)n1	1875321300	CIUVXMGZXLDMPV-CQSZACIVSA-N	282.343	2.725	0	50	CFAA	
COc1nc(-c2nc([C@H](C)[C@@H](C)O)no2)cc2ccccc12	1875321237	ZJXRFDGTGOAHKO-NXEZZACHSA-N	299.330	2.778	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)CCN1Cc1cccc(O)c1Cl	381317774	RTGGGYBBSDUXGB-NXEZZACHSA-N	283.755	2.731	0	50	CFAA	
O=C(N1Cc2ccccc2C2(CCC2)C1)[C@@]12CC[C@@H](CN1)C2	2325808273	MAYGSYBZJKUNJM-KUHUBIRLSA-N	296.414	2.593	0	50	CFAA	
C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1cccs1	2325864378	NHKJVRYYZJTIIQ-GRYCIOLGSA-N	263.410	2.869	0	50	CFAA	
Clc1nccnc1NC[C@@H]1COc2ccccc2C1	891591824	GQWOVCNDLPILLX-SNVBAGLBSA-N	275.739	2.793	0	50	CFAA	
O=C(O)[C@H]1CS[C@@H](c2ccc(Cl)cc2Cl)N1	86107	DYBHDSFTPGYWFY-BDAKNGLRSA-N	278.160	2.782	0	50	CFAA	
COc1cc(C)c(C)cc1S(=O)(=O)N1CCCCCC1	270310	GQMWSAMSWJYWLO-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
COc1ccc(CC(=O)N[C@H]2CCCC[C@H]2C)cc1	312654	NCQHBODHZWAFKO-DOMZBBRYSA-N	261.365	2.933	0	50	CFAA	
O=C(O[C@@H]1CCCC[C@@H]1O)c1ccc(Br)o1	364468	LXKZMEJUXZNDRG-JGVFFNPUSA-N	289.125	2.502	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H]1c1ccccc1	433916	QAEXEQRCFCBJSZ-CABCVRRESA-N	295.338	2.835	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	453129	LNXFHPGJHGLAJX-LBPRGKRZSA-N	299.326	2.864	0	50	CFAA	
COCCNC(=O)c1ccc(OCc2ccccc2)cc1	2632495	PUZFZHHYHIHJAC-UHFFFAOYSA-N	285.343	2.642	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1ccc(F)cc1	2764907	CHFNDTLLXQWWQQ-UHFFFAOYSA-N	252.333	2.886	0	50	CFAA	
COC[C@H](C)NCc1ccc(OC)c2ccccc12	4838066	HZARHADGQPNARO-LBPRGKRZSA-N	259.349	2.973	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc3c(c2)OCO3)C1	6728934	BSPFBBCBBOJDGK-GHMZBOCLSA-N	276.336	2.925	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)c1ccccc1F	6730547	YVWMYEGNKRIQFH-UHFFFAOYSA-N	286.306	2.780	0	50	CFAA	
CCOCCN1CCN(CCCc2ccccc2)C[C@H]1C	247399526	YHRFFBSZTCOEOK-QGZVFWFLSA-N	290.451	2.662	0	50	CFAA	
Cc1ccccc1-n1cnnc1[C@H](O)c1ccccc1	67850022	IKHGFMCYULZHKT-OAHLLOKOSA-N	265.316	2.657	0	50	CFAA	
Clc1ccc(C2=C[C@@H](c3ccco3)n3nnnc3N2)cc1	100892373	CEAJWXXMQSTVMP-LBPRGKRZSA-N	299.721	2.976	0	50	CFAA	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1	10434754	YJOWHGZQECXOGW-KRWDZBQOSA-N	294.354	2.953	0	50	CFAA	
COc1ccc(NC(=O)c2cccs2)cc1NC(C)=O	10775030	JBHOXFCWHYABAA-UHFFFAOYSA-N	290.344	2.967	0	50	CFAA	
COc1ccc(-n2c(CCCO)nc3ccccc32)cc1	65399051	BESCSLXJNUBNEI-UHFFFAOYSA-N	282.343	2.959	0	50	CFAA	
Cc1ncccc1Oc1ncc(Cl)cc1C(=O)O	64037988	UKIFTEMYMAVDFQ-UHFFFAOYSA-N	264.668	2.929	0	50	CFAA	
COC[C@@H](C)C(=O)N1CCC[C@@H]1Cc1ccc(F)cc1	349289159	ZJNOWYKPCYMEDA-IUODEOHRSA-N	279.355	2.642	0	50	CFAA	
C=Cc1cccc(CN2CCC[C@]3(CCNC3)C2)c1	67674203	FVCHJIWWQZZSMQ-QGZVFWFLSA-N	256.393	2.905	0	50	CFAA	
Cc1cc2c(c(-c3ncccc3C)c1)O[C@@H](CN)C2	67641484	QUSJDHZSYBSNAV-CYBMUJFWSA-N	254.333	2.628	0	50	CFAA	
CC(C)(C)OC(=O)N(CCO)[C@@H]1CCc2ccccc21	119573360	UAIRIZUDJQAZNC-CQSZACIVSA-N	277.364	2.903	0	50	CFAA	
Cc1cc(C(=O)N2CCCC[C@H]2c2ccnn2C)c(C)o1	281430209	YIGUCIHRODUMEC-HNNXBMFYSA-N	287.363	2.997	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC[C@@H]2c2cn[nH]c2)no1	122009241	FLIYNPWMBLKSRT-CYBMUJFWSA-N	288.351	2.889	0	50	CFAA	
CCCSCCNC(=O)c1cc(C)nc(C)c1	215912782	RMFJKALJEDMHHK-UHFFFAOYSA-N	252.383	2.571	0	50	CFAA	
C[C@H](Cn1cccn1)NC[C@H]1CCO[C@@H]1c1ccccc1	328619802	GFYFIUKHAPGKSU-DJIMGWMZSA-N	285.391	2.639	0	50	CFAA	
Cn1ccc(CN[C@@H]2CC[C@H](c3cccc(F)c3)C2)n1	253428656	KJNRBWPVNPBNGQ-DZGCQCFKSA-N	273.355	2.985	0	50	CFAA	
CC[C@H](NC(=O)c1cc[nH]c1C1CC1)C1CCOCC1	253415378	YVWVBSDHIFQMCS-AWEZNQCLSA-N	276.380	2.827	0	50	CFAA	
C[C@@H]1CN(C)C[C@@H]1C(=O)N[C@H]1C[C@@H](C)c2ccccc21	253432415	YYMZOAOKBYQABS-MPTQWLOMSA-N	272.392	2.549	0	50	CFAA	
Cc1ccc2cc(S(=O)(=O)NC(C)C)ccc2c1	32497850	RMPSBSGBKPBNCN-UHFFFAOYSA-N	263.362	2.835	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)NC[C@H](C)C[C@@H](C)O)C1(C)C	239760955	CITMEHCPJYLYPW-AAVRWANBSA-N	267.413	2.748	0	50	CFAA	
Cn1c(=O)[nH]c2cc(C(F)(F)F)cc(Br)c21	217049239	CCUVJJKLELBSSP-UHFFFAOYSA-N	295.058	2.648	0	50	CFAA	
C[C@@H](CC(=O)O)NC(=O)c1ccc(-c2ccc(F)cc2)o1	237469795	PPOXGEMZOAABHV-VIFPVBQESA-N	291.278	2.679	0	50	CFAA	
Cc1n[nH]c(C)c1CCN(C)CC(C)(C)CN1CCCC1	216109362	AEXKGPSRKCPCOU-UHFFFAOYSA-N	292.471	2.623	0	50	CFAA	
O=C(Cc1ccc(Cl)s1)N[C@H]1CCN2CCC[C@H]2C1	337810816	LQKZWNRIXLNBQN-QWRGUYRKSA-N	298.839	2.687	0	50	CFAA	
CCc1cc(N[C@H]2CCO[C@@H]2c2cccnc2)nc(C)n1	282903953	GGDRFTBCUWYTCZ-GOEBONIOSA-N	284.363	2.685	0	50	CFAA	
C[C@H](c1ccccn1)N(C)C(=O)c1cc(C(F)F)[nH]n1	426716802	BRNPHAXXZISJLQ-MRVPVSSYSA-N	280.278	2.576	0	50	CFAA	
CN(C)c1nc(-c2ccc(C(C)(C)C)cc2)nn1C	426716869	LMIDMAYRUQVFGF-UHFFFAOYSA-N	258.369	2.846	0	50	CFAA	
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)CC1=CCCC1	426518853	VJVFCDXIBOPMQR-SNVBAGLBSA-N	261.369	2.715	0	50	CFAA	
COC[C@@H]1CCCN1C(=O)Nc1cccc(F)c1F	95499001	ZBXNAROZUVGVKO-VIFPVBQESA-N	270.279	2.608	0	50	CFAA	
COCc1cc(NCCc2ccc(C)s2)ncn1	91444494	SGUFTWVFVMUSIN-UHFFFAOYSA-N	263.366	2.648	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(Cl)c(Cl)cc1OC(F)F	263622750	ANQQLAGBUZBJGH-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
O=C(O)[C@@H]1CCN(C(c2ccccc2)c2ccccc2)C1=O	261494365	VVJKSRQOKSMTDT-OAHLLOKOSA-N	295.338	2.709	0	50	CFAA	
CC(C)C(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H]1C	95882818	PNEKCZNQOVAYFM-BBRMVZONSA-N	261.365	2.805	0	50	CFAA	
CC(C)c1noc(C2CCN([C@H]3CCSC3)CC2)n1	822281427	NRQCHKWOKHZVGA-LBPRGKRZSA-N	281.425	2.878	0	50	CFAA	
Cc1nccn1[C@H](C)CC(=O)NCc1cc2ccccc2[nH]1	670447980	DZNMKSLAXOVRMS-GFCCVEGCSA-N	296.374	2.940	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)CSc1nc(C)cs1	952870094	UPWKHGQWDOSTTD-SNVBAGLBSA-N	268.407	2.721	0	50	CFAA	
COc1ccccc1[C@H](C)CC(=O)NCc1cnc(C)o1	408520143	MVZUTIPPOCMIEO-LLVKDONJSA-N	288.347	2.802	0	50	CFAA	
C[C@H]1CCCC[C@H]1CC(=O)Nc1n[nH]c2c1COCC2	899257929	WHXYKZXABODHAC-QWRGUYRKSA-N	277.368	2.637	0	50	CFAA	
COc1ccc([C@H](C)C(=O)N2CCC[C@H]2c2ccn[nH]2)cc1	279284991	XZDNRUPARWOJEO-LRDDRELGSA-N	299.374	2.886	0	50	CFAA	
C[C@@H](CN(C(=O)[C@@H]1C[C@H]1c1ccsc1)C1CC1)C(=O)O	630160670	ZCFGAAPXKDVKFK-TVYUQYBPSA-N	293.388	2.563	0	50	CFAA	
CCN(C(=O)c1oc(C2CC2)nc1C)c1ccncc1	273745099	WBXLPJTWAOOZNW-UHFFFAOYSA-N	271.320	2.922	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21	95698592	OYSQLONLVJUCKH-UHFFFAOYSA-N	269.322	2.744	0	50	CFAA	in-vitro
COCc1nc(C(=O)N[C@@H]2CCCc3sccc32)co1	170084881	PMKBNNRLARCVGE-SNVBAGLBSA-N	292.360	2.690	0	50	CFAA	
CC(C)OC1CC(NC[C@H](CCO)c2ccccc2)C1	189539923	PMQUOCPLITVNMW-GTPINHCMSA-N	277.408	2.698	0	50	CFAA	
N[C@@H]1C[C@@H]2C[C@@H](C(=O)Nc3cnc4c(F)cccc4c3)C[C@H]21	1615554617	VDARCQFJBXDEPK-FMVNMVDZSA-N	299.349	2.686	0	50	CFAA	
COc1cc(F)c(C(=O)N[C@H](C)Cc2ccco2)c(F)c1	1615612240	BADOARXKXCEZKE-SECBINFHSA-N	295.285	2.927	0	50	CFAA	
Fc1ccccc1N1CCN(Cc2ccco2)CC1	206932	PNKIMPXJHBUWJA-UHFFFAOYSA-N	260.312	2.741	0	50	CFAA	
CCCCCCNC(=O)C1=CC(=CN=O)N(C)C=C1	1857524719	SYAFOQWELAEUDV-UHFFFAOYSA-N	263.341	2.676	0	50	CFAA	
O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCCO2	433129	MQBDSUPTHCUIHV-GQCTYLIASA-N	271.272	2.703	0	50	CFAA	
c1ccc(C[C@@H]2Cc3nnc(CN4CCCCC4)n3C2)cc1	1800414870	WXDDLQBZYHJVND-MRXNPFEDSA-N	296.418	2.679	0	50	CFAA	
CCN(c1ccccc1Cl)S(=O)(=O)c1cccnc1	225666392	JORINEXGXUCPGR-UHFFFAOYSA-N	296.779	2.950	0	50	CFAA	
COCC[C@@H]1CCCCN(C(=O)CC2(O)CCCCC2)C1	368630667	GBZRFYRYFACDCY-HNNXBMFYSA-N	297.439	2.737	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1nccs1	175106481	MVWITGZZHLDWIW-UHFFFAOYSA-N	253.396	2.583	0	50	CFAA	
CN(Cc1n[nH]c2c1CCCCC2)c1ncnc2cc[nH]c12	1772807323	MSCLQWIFOXAJGW-UHFFFAOYSA-N	296.378	2.586	0	50	CFAA	
COc1ccc([C@@H]2OC(=O)C(Cl)=C2Cl)cc1OC	5670962	FNWBRMHHMUANBL-NSHDSACASA-N	289.114	2.991	0	50	CFAA	
Cc1ncc(CN2CCO[C@@H](CC3CCCCC3)C2)n1C	12305419	QVKXDIQOIVXOAB-KRWDZBQOSA-N	291.439	2.900	0	50	CFAA	
O=C(N1CCCCC1)C(O)(c1ccccc1)c1ccccc1	198814	YISULBDVNNGBTN-UHFFFAOYSA-N	295.382	2.935	0	50	CFAA	
CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)O)ccc12	489189	CIESTRWQJLTKEP-SNVBAGLBSA-N	290.315	2.906	0	50	CFAA	biogenic,in-vitro
COc1cc(OC)cc(C(=O)O[C@H]2CCCC[C@H]2OC)c1	130736569	IAAKENGXBIJLLO-CABCVRRESA-N	294.347	2.818	0	50	CFAA	
C[C@H](Sc1nccn1C)C(=O)N[C@@H]1CCCC[C@H]1C	243848448	REXLRZKVEGPCRU-GRYCIOLGSA-N	281.425	2.596	0	50	CFAA	
CC(=O)[C@@H]1C[C@H](c2nc(-c3ncoc3C)no2)C1(C)C	809488502	LJROGLNMJBSWRN-VHSXEESVSA-N	275.308	2.752	0	50	CFAA	
O=C(Nc1nccc(C2CC2)n1)N[C@H]1CCC(F)(F)C1	1875296711	KOSHTOISMQLHMI-VIFPVBQESA-N	282.294	2.663	0	50	CFAA	
CC(C)c1c[nH]nc1CNC(=O)N1C[C@@H](C)C[C@H](C)C1	1875301365	GUKKDXBWSAFIKS-RYUDHWBXSA-N	278.400	2.721	0	50	CFAA	
c1cc(OC[C@H]2C[N@]2CC2CC2)cc(Oc2ccncn2)c1	1875381774	HLFZKULBDDYKDF-VLIAUNLRSA-N	297.358	2.742	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)c(OC)c(C)c1)[C@@H](C)CCO	1875382417	ADJHINNIKBVZHQ-AWEZNQCLSA-N	291.391	2.598	0	50	CFAA	
c1csc(N[C@@H]2CCO[C@H]2c2ccnn2CC2CC2)n1	894465642	YSPOAVNWWFRUML-DGCLKSJQSA-N	290.392	2.692	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CSc1nncn1C	291396	FMODQUXOPMPPJU-UHFFFAOYSA-N	296.783	2.508	0	50	CFAA	
FC(F)(F)CSc1n[nH]c2nc3ccccc3n12	913214895	UZWFVPUEPWGUGH-UHFFFAOYSA-N	272.255	2.865	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)[C@H]1CCC=C[C@H]1C(=O)O	398294	DOORBDUDTXPZOW-NWDGAFQWSA-N	279.723	2.946	0	50	CFAA	
O=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1	413865	LMWLXPZXZTZSNA-UHFFFAOYSA-N	295.386	2.718	0	50	CFAA	
CC(=O)NC(=S)Nc1ccccc1N1CCCCC1	464578	DALYBRNSQPNGKD-UHFFFAOYSA-N	277.393	2.510	0	50	CFAA	
COc1ccc(C)cc1NC(=S)N1C[C@H](C)O[C@@H](C)C1	611417	XGGJRYASQMMAEN-RYUDHWBXSA-N	294.420	2.810	0	50	CFAA	
CSc1nsc(SCC(=O)C(C)(C)C)n1	4434289	PTDKFPMYNUUWLY-UHFFFAOYSA-N	262.425	2.967	0	50	CFAA	
CCOc1cccc(NC(=O)c2ccccc2N)c1	4710081	XISLGLBXMNDWIM-UHFFFAOYSA-N	256.305	2.920	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)CC2CCCC2)c1	10030051	MYGPMPGBPHAUKC-UHFFFAOYSA-N	260.337	2.565	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2ccccc2)c(C)c1	8208025	ARAFCDVMLQRWEK-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
CNC(=O)c1ccc(OC(C)C)c(Br)c1	8722992	MWPLTWTZHNASOK-UHFFFAOYSA-N	272.142	2.596	0	50	CFAA	
CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1ccccn1	20492205	RTNLNRKAUFHXRX-MRXNPFEDSA-N	284.359	2.864	0	50	CFAA	
C[C@@H]1[C@H]2CCCN2CCN1Cc1c(F)cccc1F	22078396	UNZAXWODHKWUBV-IAQYHMDHSA-N	266.335	2.633	0	50	CFAA	
C[C@@H]1CCC[C@H]2CCCN(C(=O)c3cnsn3)[C@H]21	229430775	WMYYSVSSPBYVIB-SCVCMEIPSA-N	265.382	2.579	0	50	CFAA	
Cn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1	169052	LEOJWIQSSCPWPS-UHFFFAOYSA-N	296.779	2.541	0	50	CFAA	
Cn1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1	2763949	FXZOANCBEZEZRH-UHFFFAOYSA-N	284.146	2.657	0	50	CFAA	
CC[C@@H](NC(=O)c1cnoc1C)c1nc(C)c(C)s1	218826561	MEDOOLYIGKNGAC-LLVKDONJSA-N	279.365	2.937	0	50	CFAA	
Cc1cnn(CCCN2CCC[C@@H]2c2ccccn2)c1	72171392	HHMFXRSOLUEIEL-MRXNPFEDSA-N	270.380	2.814	0	50	CFAA	
Cc1c(F)cccc1CN(C)CCCCN1CCOCC1	216296745	HQIWLRDTGHXDDQ-UHFFFAOYSA-N	294.414	2.678	0	50	CFAA	
CCOc1ccc(CN(C)C[C@H]2CCCCO2)cc1CO	215920527	YFLWAEYSNZNBQP-MRXNPFEDSA-N	293.407	2.579	0	50	CFAA	
Clc1ccsc1COc1ccc(-n2cnnn2)cc1	253417304	YYLBBPQWVIHJOV-UHFFFAOYSA-N	292.751	2.956	0	50	CFAA	
Cc1n[nH]c2c1[C@H](c1ccc(OC(C)C)cc1)CC(=O)N2	35171088	DVYVTKARMFHYQX-ZDUSSCGKSA-N	285.347	2.979	0	50	CFAA	
Cn1cc(C[C@@H]2CCN(Cc3cc(F)ccc3F)C2)cn1	363587166	CISNSIFMPUVEOX-LBPRGKRZSA-N	291.345	2.763	0	50	CFAA	
C[C@@H](C1CCN(CCCc2cn[nH]c2)CC1)N1CCCC1	32577580	KINPMQJCHRQLRN-HNNXBMFYSA-N	290.455	2.539	0	50	CFAA	
Cc1cc(CCNC(=O)c2ccc(C)nc2C(C)C)on1	451935554	FJAQMGMHHMVWTQ-UHFFFAOYSA-N	287.363	2.782	0	50	CFAA	
CC1(C)C[C@@H](NC(=O)C2(C3CC3)CCOCC2)C(C)(C)O1	335817721	YZJZQWICJCFNKB-CYBMUJFWSA-N	295.423	2.656	0	50	CFAA	
CSCCCCNCc1cnn(C(C)(C)C)c1	130473633	BIHUZFVFFDIWRS-UHFFFAOYSA-N	255.431	2.871	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccccc1OC1CCCC1	262565711	BITQHKJMXASXQC-RYUDHWBXSA-N	289.331	2.667	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]2c2cccnc2)co1	336466423	MCERILIZBGKQFS-AWEZNQCLSA-N	256.305	2.960	0	50	CFAA	
CCN(Cc1nc(Cc2cccc(F)c2)no1)C1CC1	241588143	PAAQCWRVWJJYQX-UHFFFAOYSA-N	275.327	2.784	0	50	CFAA	
CNC[C@H]1CCN(C(=O)c2cc3cc(F)ccc3s2)C1	178989102	QKVOBTPQQJLRGV-SNVBAGLBSA-N	292.379	2.722	0	50	CFAA	
CC[C@H](NC(=O)c1c(F)ccc(C)c1F)C1CC(O)C1	220271363	FDVRKFNHWBGALR-CBINBANVSA-N	283.318	2.553	0	50	CFAA	
O=C(Nc1nccs1)[C@@H]1CCN(c2ccccc2F)C1	289744268	IJRJWEFCNMXDTD-SNVBAGLBSA-N	291.351	2.747	0	50	CFAA	
Cc1cc2ccccc2n1CCc1nc([C@@H]2CCOC2)n[nH]1	97117465	VONFLYNGSSYLNT-CQSZACIVSA-N	296.374	2.814	0	50	CFAA	
CC(=O)Nc1ccc2nc(C(=O)O)cc(Cl)c2c1	97757479	FWHFOJSQOZKTJF-UHFFFAOYSA-N	264.668	2.545	0	50	CFAA	
CCN(CCN(C)C)C(=O)Nc1ccc2ncccc2c1	95500672	DOVAIHYQHGNFRX-UHFFFAOYSA-N	286.379	2.650	0	50	CFAA	
CC[C@H](Nc1nccc(-c2ccccn2)n1)c1ccnn1C	97553146	MTOJTFZXGOZDQG-LBPRGKRZSA-N	294.362	2.835	0	50	CFAA	
O=C1CSC(Nc2ccc(C(F)(F)F)cc2)=N1	238881760	BGDLXOBMDCRFMW-UHFFFAOYSA-N	260.240	2.747	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(SC)cc1)[C@H]1C[C@H](O)C1	244619982	FJRSBVDXWVWWBU-OBJOEFQTSA-N	279.405	2.688	0	50	CFAA	
CN(C)c1ccc([C@@H](O)[C@@H]2OC(=O)c3ccccc32)cc1	252499403	RZZYPSMTBNNKNJ-HZPDHXFCSA-N	283.327	2.698	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2nc(C)cc(C(=O)O)n2)c1	534577726	KAVJALIZFSKVNS-JTQLQIEISA-N	272.304	2.858	0	50	CFAA	
COCC1(n2cnc3cccc(C)c3c2=O)CCCC1	824349358	GAMATGXYESWFHD-UHFFFAOYSA-N	272.348	2.621	0	50	CFAA	
O=C(C1CCC1)N1CCN(Cc2ccc(Cl)cc2)CC1	16605560	INYKXFVLXJNFSD-UHFFFAOYSA-N	292.810	2.784	0	50	CFAA	
CN(CCN1C[C@@H]2CC[C@H]1C2)Cc1cc(C(C)(C)C)n[nH]1	1565528137	JCQPBEVXTDAERE-HIFRSBDPSA-N	290.455	2.623	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)c3c4c(nn3C)CCCC4)C[C@H]2C1	1565511681	WRLPXWUUEMPSOE-UONOGXRCSA-N	299.418	2.727	0	50	CFAA	
Cc1ccc(CN(CCN(C)C)C(=O)[C@H]2CC2(C)C)cc1	952968591	NIAUIQHHDZIEMR-MRXNPFEDSA-N	288.435	2.931	0	50	CFAA	
CC(C)(C)OC(=O)NCC[C@H](NC1CC1)C(F)(F)F	669371592	JCOBGBDCKWNVNT-VIFPVBQESA-N	282.306	2.584	0	50	CFAA	
CCOC(=O)CCCCOc1nccc(C(F)(F)F)n1	585089165	UWDXJYSYEPMJHZ-UHFFFAOYSA-N	292.257	2.608	0	50	CFAA	
C/C(=C\C(=O)N1C[C@H](C)N[C@@H](C)C1)c1ccc(F)cc1F	585086670	QGWYFDQXQCYLFW-RZZPXTMHSA-N	294.345	2.577	0	50	CFAA	
C[C@@H](Cc1ccc(F)cc1)N[C@H](CO)C(C)(C)C	200522041	LJBUFEVQGHDCGF-SMDDNHRTSA-N	253.361	2.753	0	50	CFAA	
O=C(c1onc2ncccc12)N1CCC[C@H]1c1cccnc1	1775981413	SWVBKQWOAWFTRB-ZDUSSCGKSA-N	294.314	2.595	0	50	CFAA	
O=C1CCN(C(=O)c2ccc(Cl)o2)[C@@H](C2CC2)C1	585125538	WSQZRLVLBKMSEX-SNVBAGLBSA-N	267.712	2.517	0	50	CFAA	
CCCCCN(CCCOC)C(=O)c1cc(F)cnc1O	585114159	TURYXRIBJICGQW-UHFFFAOYSA-N	298.358	2.595	0	50	CFAA	
O=C(NC1CCC1)c1coc(COc2cccc(F)c2)n1	12463726	RSONDYZAXPNFNA-UHFFFAOYSA-N	290.294	2.675	0	50	CFAA	
O=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1	13757995	LRAUBOSEUOPEDA-UHFFFAOYSA-N	293.455	2.979	0	50	CFAA	
C[C@]1(c2ccccc2)CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	13945409	KCSPTEJMOZSQKU-HUBLWGQQSA-N	262.305	2.530	0	50	CFAA	
Cc1cccc(NS(=O)(=O)c2ccc(C)c(C)c2)n1	13947683	LPNBCLMLGJMAON-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
COC(=O)c1cc(Br)cc2[nH]nc(Cl)c12	14983954	KXRWVPDJSYKQOG-UHFFFAOYSA-N	289.516	2.765	0	50	CFAA	
O=C(CCc1cn[nH]c1)N1CCC[C@H]1c1ccc(F)cc1	19792657	RPPSGEVAZGLCJJ-HNNXBMFYSA-N	287.338	2.845	0	50	CFAA	
CCc1ccc(CN2CCC(N3CCOCC3)CC2)cc1	19938838	WDBXJGKOZGBOOD-UHFFFAOYSA-N	288.435	2.546	0	50	CFAA	
COc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1	169765212	CXJRUPHPBFUSMS-UHFFFAOYSA-N	282.303	2.666	0	50	CFAA	
Cc1cccc(-c2nccn2[C@@H]2CCc3c[nH]nc3C2)n1	1857736595	SWCHMBNWAQMYNG-CYBMUJFWSA-N	279.347	2.707	0	50	CFAA	
CC(C)(C)OC(=O)N1c2ccccc2CC[C@@H]1C(=O)O	2527453	NGYOAZMYTIAOTI-GFCCVEGCSA-N	277.320	2.828	0	50	CFAA	in-vitro
O=C1C[C@@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1	16697389	RMIQGRJJCNFRRU-BETUJISGSA-N	259.305	2.519	0	50	CFAA	in-vitro
CC[C@H](OC(=O)[C@H](C(C)C)N(C)C)C(=O)c1ccccc1	803697028	HIPISBRUGZHXKR-GJZGRUSLSA-N	291.391	2.777	0	50	CFAA	
O=C(Cc1ccc(Cl)c(Cl)c1)NC[C@H]1CCCO1	9745589	CZQRVVLRVPWKET-SNVBAGLBSA-N	288.174	2.831	0	50	CFAA	
CNC1CCN(C(=O)c2cc(Cl)sc2Cl)CC1	237090674	DBYHVWJLLIMIAT-UHFFFAOYSA-N	293.219	2.879	0	50	CFAA	
CCc1nccc(NCc2ccc(N3CCCC3)nc2)n1	952883754	ZKMIUMCYBAAUQB-UHFFFAOYSA-N	283.379	2.646	0	50	CFAA	
COCC(C)(C)C(=O)N1CCC[C@@H](c2ccncc2)CC1	952994520	QCYDSYQLYJGSEO-CQSZACIVSA-N	290.407	2.850	0	50	CFAA	
C=CC(=O)N(Cc1cnn(C)c1)c1cccc(C)c1F	1875388886	UNPHBHHTFWOFRX-UHFFFAOYSA-N	273.311	2.587	0	50	CFAA	
C=CC(=O)N(c1cccc(F)c1C)[C@@H]1CCO[C@H]1C	1875366733	HEZOOIVDXKLITE-SMDDNHRTSA-N	263.312	2.831	0	50	CFAA	
CC(C)N1CC[C@H](N[C@@H]2CCC[C@@H](C(F)(F)F)C2)C1=O	249171807	BXCBFHSMDCOBIK-UTUOFQBUSA-N	292.345	2.706	0	50	CFAA	
CC[C@H](C(=O)Nc1nnc(C(C)(C)C)s1)n1cccn1	1775999785	WDQPCWYXJKILEL-SECBINFHSA-N	293.396	2.622	0	50	CFAA	
c1cnn(CCN2CCCC[C@H]2c2nccs2)c1	195372710	HESFJZADPKHOMY-LBPRGKRZSA-N	262.382	2.567	0	50	CFAA	
O=C(CSC1=NCCS1)N1CCCc2ccccc21	52979	LKFMSLVKLDBRTQ-UHFFFAOYSA-N	292.429	2.802	0	50	CFAA	
c1ccc(-n2ccc(-c3n[nH]c([C@H]4CCCO4)n3)n2)cc1	2325770758	XXJPUQFCHQWUBK-CYBMUJFWSA-N	281.319	2.509	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1C(=O)N[C@H](C)c1cocn1	2325802200	OTXCFCOPORHHLJ-SECBINFHSA-N	276.340	2.560	0	50	CFAA	
NCCc1ccc(NCc2ccnc3[nH]ccc23)cc1	2325861431	PMJWONHYHFSILO-UHFFFAOYSA-N	266.348	2.676	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)Nc2nccs2)c1	112174	PXZDMHHJQCHXNB-UHFFFAOYSA-N	262.334	2.777	0	50	CFAA	
O=C(O)[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1	185398	PVXCQHHWNDJIJP-ZIAGYGMSSA-N	270.284	2.723	0	50	CFAA	in-vitro
O=C(O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1	286956	VRZBLYAGRWDUPY-CQSZACIVSA-N	269.300	2.632	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1C	297282	FNWKGMIQODACKQ-UHFFFAOYSA-N	286.356	2.890	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1C	310779	XWAKZBIDTKTMGZ-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
CCOC(=O)CC[C@H]1CCC[C@H](CCC(=O)OCC)C1=O	395120	SXEGZONRXURZQK-CHWSQXEVSA-N	298.379	2.658	0	50	CFAA	
CCC(=O)N[C@H](C)c1nc(-c2ccccc2C)no1	4998385	JZNROZOOGCXKGE-SNVBAGLBSA-N	259.309	2.632	0	50	CFAA	
CCn1c(S)nnc1[C@H](C)Oc1ccc(F)cc1	6144990	LRZFYXLDPCBIEJ-QMMMGPOBSA-N	267.329	2.866	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	7597123	AZQGMEHVQAGXNU-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	
Cc1ccccc1CSc1nc2c(c(=O)[nH]1)CCC2	8772807	JKJHAQYGPRAOGN-UHFFFAOYSA-N	272.373	2.859	0	50	CFAA	
CC(=O)OC[C@@H]1CCC(=O)N(C)[C@H]1c1cccc(Cl)c1	225407862	VHBWHOSFACVPIV-WFASDCNBSA-N	295.766	2.813	0	50	CFAA	
O=C(O)[C@H]1Nc2ccccc2N=C1c1ccccc1	100095602	LJTFKOZBLSDENF-AWEZNQCLSA-N	252.273	2.686	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCC[C@H](N)C1	417116853	RNDQAYHRFNLDBX-RFGFWPKPSA-N	267.417	2.524	0	50	CFAA	
O=C(CCCc1cccs1)NCCc1nccs1	50469012	NSMDEXCXHJNUKP-UHFFFAOYSA-N	280.418	2.886	0	50	CFAA	
Cc1cc(NCC2CCOCC2)nc(N2CCCCC2)n1	65396649	KBSVNDLGHRSWHU-UHFFFAOYSA-N	290.411	2.614	0	50	CFAA	
CC(C)Cc1nc(Cc2ccccn2)n(-c2ccccn2)n1	65455891	MOCYFDGHDDAYBO-UHFFFAOYSA-N	293.374	2.847	0	50	CFAA	
Cc1nn(-c2cncnc2)c(C)c1-c1ccccc1O	65456618	HXPOHFPORONUCI-UHFFFAOYSA-N	266.304	2.652	0	50	CFAA	
C[C@H](N[C@@H]1CC[C@H]2CCC[C@@H]2C1)c1ccc(O)nn1	329171769	KSNAWBFCMLZDHT-UMSGYPCISA-N	261.369	2.802	0	50	CFAA	
Cc1cc(CC(=O)N2CC[C@H](c3ccccc3)C2)no1	172119358	MVRQMNDBJWQTQO-AWEZNQCLSA-N	270.332	2.542	0	50	CFAA	
Cc1cc(N2CC3(CCC3)[C@H]2C2CCOCC2)nc(C)n1	425284712	QVUMEHWXLNLNQL-MRXNPFEDSA-N	287.407	2.879	0	50	CFAA	
Cc1cccc2ncn([C@H](C)Cc3ccccn3)c(=O)c12	32507846	PEZVFOUQODJPSQ-CYBMUJFWSA-N	279.343	2.904	0	50	CFAA	
CCSc1ncc(CN(C)C[C@@H]2CCCCO2)cn1	215972457	VRTRFCORLDNKHT-ZDUSSCGKSA-N	281.425	2.590	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1ccc2c3c(cccc13)CC2	32625315	ZGKCNHGCSZDDII-HJWRWDBZSA-N	267.284	2.518	0	50	CFAA	
Nc1nc(Oc2ccc(C(F)(F)F)cc2)ns1	257688299	KYYPOBXWINYFMX-UHFFFAOYSA-N	261.228	2.931	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1C[C@H](C)N[C@H](C)C1	153411659	COIKARZCTHFCFS-KFWWJZLASA-N	274.408	2.697	0	50	CFAA	
COc1ncc(-c2cncc3ccccc23)c(OC)n1	32590149	IMGOUUISQNCQFD-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
C[C@H](N(C)Cc1cnc(O)c2ccccc12)C(C)(C)O	1364428311	QNQXQMXCCIJOAO-NSHDSACASA-N	274.364	2.532	0	50	CFAA	
Cc1cc2nc(CN(C)C[C@@H]3CCOC3)[nH]c2cc1C	215475712	TVXOFQDCHTYPRP-ZDUSSCGKSA-N	273.380	2.648	0	50	CFAA	
O=C(Nc1ccccn1)c1snnc1-c1ccccc1	36357492	RNWAQURMIKVMBK-UHFFFAOYSA-N	282.328	2.852	0	50	CFAA	
CC1(C)[C@H](C(F)(F)F)CCN1C(=O)c1cccc(O)n1	283169127	ZWCPLQWXWJQKFN-SECBINFHSA-N	288.269	2.590	0	50	CFAA	
CN1CC[C@H]2[C@H](CCCN2Cc2ncc(Cl)s2)C1	334152754	MTEYRVNMEJLEFB-MNOVXSKESA-N	285.844	2.713	0	50	CFAA	
Cc1csc2c(N3C[C@@H]4CCCN4C[C@H]3C)ncnc12	241719851	QQCPETAXBOJKML-NEPJUHHUSA-N	288.420	2.673	0	50	CFAA	
CCOc1cc(N2CCC=C(c3ccncc3)C2)ncn1	286589539	RRCSCIYFFUAOJY-UHFFFAOYSA-N	282.347	2.564	0	50	CFAA	
CCC(CC)CN=c1cc([C@@H]2CCOC2)nc(C)[nH]1	426423044	OJUSTCXNBMJWAB-CYBMUJFWSA-N	263.385	2.559	0	50	CFAA	
CCn1ccnc1CN(C)C(=O)c1ccc(Cl)c(F)c1	222635684	XQFBXNJXQVIUBE-UHFFFAOYSA-N	295.745	2.968	0	50	CFAA	
c1ccc(CCN2CCC(Nc3ccncn3)CC2)cc1	91620394	QAPUDQAKDUGTOG-UHFFFAOYSA-N	282.391	2.596	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)c1ccccc1C(=O)O	145227273	DKYNPOSKMRUQJI-VIFPVBQESA-N	265.309	2.971	0	50	CFAA	
CNC1CCN(C(=O)c2ccc(F)c(CSC)c2)CC1	179138991	YXGFTLJKDZWJOK-UHFFFAOYSA-N	296.411	2.513	0	50	CFAA	
CCCCn1nc(-c2ccncc2)nc1C[C@@H]1CCOC1	96164416	VRDSZVPOMODETN-ZDUSSCGKSA-N	286.379	2.719	0	50	CFAA	
CCN(CC)C(=O)c1ccc(Br)cc1OC	95495537	ATMLODFHTDQHTO-UHFFFAOYSA-N	286.169	2.940	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Cl)o2)C[C@@]1(O)C1CCC1	91426897	JNKRJXJWNZOJHB-OTYXRUKQSA-N	283.755	2.556	0	50	CFAA	
CN(CC1CCOCC1)[C@H](C(=O)O)c1ccc(Cl)cc1	95385522	FVJUWRVXNLGFHP-AWEZNQCLSA-N	297.782	2.824	0	50	CFAA	
C[C@H]1CCC[C@H](OCC(=O)N2C[C@H]3CC[C@H]2C3)C1	245344160	XWORBKSHCHEWQM-XUXIUFHCSA-N	251.370	2.593	0	50	CFAA	
c1cncc(CCCN2CC(c3nc4ccccc4[nH]3)C2)c1	244873216	WMARVSHALCJABX-UHFFFAOYSA-N	292.386	2.990	0	50	CFAA	
C[C@H](O)CN(Cc1noc(C(C)(C)C)n1)c1ccccc1	299651863	OUSYLRRQJRPSFF-LBPRGKRZSA-N	289.379	2.755	0	50	CFAA	
C[C@H]1CNCCC[C@@H]1CNC(=O)OCc1ccccc1	261506709	AGEQYCBKWKQTAR-DZGCQCFKSA-N	276.380	2.549	0	50	CFAA	
COc1ccccc1-c1cc(CNC2CCOCC2)on1	534651023	JKQHKKVIDOWOPI-UHFFFAOYSA-N	288.347	2.619	0	50	CFAA	
C=CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C2(CCC2)C1	1335867544	SBUUHLQEGPVCGO-GFCCVEGCSA-N	294.395	2.611	0	50	CFAA	
NCC[C@]1(c2ccccn2)CCOC2(CCCC2)C1	97758210	IJVNQJHHXLTQFV-HNNXBMFYSA-N	260.381	2.791	0	50	CFAA	in-vitro
COc1cccc2sc(NC(=O)[C@H]3CCCOC3)nc12	170788134	WWSIYQHFKZUOOD-VIFPVBQESA-N	292.360	2.670	0	50	CFAA	
C[C@H](NCc1cnc(Cl)c(F)c1)[C@@H]1CCCOC1	408522738	CTGXQISZQCMIKV-GXSJLCMTSA-N	272.751	2.779	0	50	CFAA	
COCCC(=O)Nc1nc2c(Cl)cccc2s1	192171746	WVQRFDISPKRNLW-UHFFFAOYSA-N	270.741	2.925	0	50	CFAA	
O=C1CCCc2cc(NCc3cc4n(n3)CCC4)ccc2N1	657409386	KVSYFVZDMYEMNE-UHFFFAOYSA-N	296.374	2.716	0	50	CFAA	
CC1(C(=O)N[C@H]2[C@@H]3c4ccccc4CC[C@H]32)CCOCC1	676457049	RSXQOWONZJHAQR-BZUAXINKSA-N	285.387	2.648	0	50	CFAA	
Cc1nc(COC(=O)c2c[nH]nc2C(C)(C)C)oc1C	585085931	XTZUDOOLBLZGQN-UHFFFAOYSA-N	277.324	2.669	0	50	CFAA	
CCC(CC)CN(CC)C(=O)CCc1cn[nH]c1	585124337	VCFFIZDJXVCAGL-UHFFFAOYSA-N	251.374	2.627	0	50	CFAA	
Cc1cc(C(=O)OCc2cccc3c[nH]nc23)ns1	774109969	JMHAEYJFFLKBCI-UHFFFAOYSA-N	273.317	2.685	0	50	CFAA	
COC(OC)c1cc2ncc(Br)cc2o1	38534094	RYFJQGIXXKWTRM-UHFFFAOYSA-N	272.098	2.882	0	50	CFAA	in-vitro
C[C@H](CN1CCCCCC1)NCCc1ccc(O)cc1	1506397013	NZPRZCRMBHPQNW-OAHLLOKOSA-N	276.424	2.789	0	50	CFAA	
c1coc(CN2CCC(NCCC[C@H]3CCOC3)CC2)c1	1529125992	JJEFGCNNKNFZQX-HNNXBMFYSA-N	292.423	2.650	0	50	CFAA	
CSCC(=O)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529103455	BTLLGNDIYMOEOQ-LSDHHAIUSA-N	291.416	2.728	0	50	CFAA	
Cc1ccc(Cl)c(CN2C[C@H]3C[C@@H](O)C[C@H]3C2)c1F	1775982540	WSCYUKVELNEOBU-ZSBIGDGJSA-N	283.774	2.990	0	50	CFAA	
C1=CC[C@H](CN2CCN(Cc3ccco3)CC2)CC1	19342339	AAXKJJXQIOKEKP-HNNXBMFYSA-N	260.381	2.754	0	50	CFAA	
COC(=O)[C@@]12CC=CC[C@]1(CC(=O)O)CCCC2	5526334	AVCWDBQKXKHGGQ-KGLIPLIRSA-N	252.310	2.531	0	50	CFAA	
CCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1	12076210	RXBOCGJOWJGKMK-ZDUSSCGKSA-N	250.317	2.639	0	50	CFAA	
COc1ccc(C(=O)N2CCO[C@@H](CCCC(C)C)C2)o1	12020371	PZDQPLHAUJJPKY-ZDUSSCGKSA-N	295.379	2.956	0	50	CFAA	
Cc1cc(-c2nn3cnnc3s2)c2ccccc2n1	12390229	FFSUCUWWMGFHJU-UHFFFAOYSA-N	267.317	2.709	0	50	CFAA	
O=C(O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1	12732059	DQTYNXBPLGQSNB-UHFFFAOYSA-N	271.251	2.500	0	50	CFAA	
CCc1noc(C)c1C(=O)N[C@@H]1CCCC[C@H]1C	13329531	NRVTUWGXHHRADT-BXKDBHETSA-N	250.342	2.854	0	50	CFAA	
CCn1ccnc1CN(C)Cc1nc(CCC(C)C)no1	13593545	MCFIWMZJLSBYIX-UHFFFAOYSA-N	291.399	2.507	0	50	CFAA	
CCC12CN3CC(CC)(CN(C1)C3c1ccccc1)C2=O	19318754	ZFGICBIPGQQHGH-UHFFFAOYSA-N	284.403	2.692	0	50	CFAA	biogenic
CCOC(=O)/C(=C/c1ccccc1)NC(=O)c1ccco1	2821325	KMGMIISTTSAGEE-QBFSEMIESA-N	285.299	2.614	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CCc3c(Cl)cccc32)nn1	334562211	VSCQXIRDLOSVNU-CYBMUJFWSA-N	287.750	2.856	0	50	CFAA	
O=C(CCc1ccncn1)N1CC[C@H]1c1ccccc1F	240707765	HQKKMTYBCHCDJA-HNNXBMFYSA-N	285.322	2.522	0	50	CFAA	
N[C@@H]1c2ccccc2C[C@H]1Nc1nccc(C(F)(F)F)n1	900420748	IIGKYEBICHHARK-ZYHUDNBSSA-N	294.280	2.532	0	50	CFAA	
Cc1nc([C@@H](C)NCc2c(Cl)ccnc2Cl)n[nH]1	952877190	MIUKEPJFACGXFX-ZCFIWIBFSA-N	286.166	2.666	0	50	CFAA	
C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)[C@@H]1C[C@@H]2CC[C@H]1N2	1875277308	VJAZZLFCVDEOCT-OGCZYDBJSA-N	298.430	2.607	0	50	CFAA	
Cc1ccc([C@H](C)N(C)c2cc(C(N)=O)ccn2)c(C)c1	1875263148	IXZDNFXZQDJKKN-ZDUSSCGKSA-N	283.375	2.995	0	50	CFAA	
C=CC(=O)N(Cc1ccc(F)c(Cl)c1)CC1(O)CCC1	1875382442	BECVWCDPGLOSGP-UHFFFAOYSA-N	297.757	2.909	0	50	CFAA	
C=CC(=O)N1CCC[C@@]2(CCc3ccccc3O2)C1	888098899	WKVHGSILHPZQAG-MRXNPFEDSA-N	257.333	2.559	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CC[C@H](c2ccnn2C)C1	888094230	XOEMZAREGJRMNE-NWDGAFQWSA-N	276.409	2.611	0	50	CFAA	
O[C@@H]1CC[C@]2(CCCNC2)c2ccc(Cl)cc21	1775964961	NUEDQKVIBXPMJH-KGLIPLIRSA-N	251.757	2.788	0	50	CFAA	
CCCN1CCN(c2ncc(C)cc2Br)CC1	38537923	AGRHPJJQCLUBRG-UHFFFAOYSA-N	298.228	2.685	0	50	CFAA	in-vitro
CCOC(=O)C1(Cc2ccc(Cl)cc2)CCNCC1	67919919	PDYHBFFIQUIRDQ-UHFFFAOYSA-N	281.783	2.815	0	50	CFAA	
CSC1(CNCc2c[nH]nc2-c2cccnc2)CCC1	193646221	FFUUTINQPKLJKT-UHFFFAOYSA-N	288.420	2.847	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1-c1n[nH]c2ccccc12	2325821290	BOBWYXGPNVAOAI-UHFFFAOYSA-N	266.226	2.982	0	50	CFAA	
COc1cc(NS(=O)(=O)c2ccccc2)cc(OC)c1	318906	APTYBNNZHOKRIJ-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
CCSc1nnc(NC(=O)Cc2ccccc2)s1	363112	GDOWCIDHDDJETF-UHFFFAOYSA-N	279.390	2.831	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc2nccnc2c1	366856	RAFUJHOQMCTBHE-UHFFFAOYSA-N	263.300	2.560	0	50	CFAA	
COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OC	505406	VRFLZCQMZSQPCF-UHFFFAOYSA-N	282.303	2.551	0	50	CFAA	
OCCCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)o1	2496204	FETJVJVPTQEYGI-UHFFFAOYSA-N	292.175	2.517	0	50	CFAA	
CCOC(=O)C[C@H](N)c1ccc(Br)cc1C	2553907	OHDKQNKLKJXDIL-NSHDSACASA-N	286.169	2.711	0	50	CFAA	
CCCCN(CC)C(=O)c1ccc(OC)c(OC)c1	2743461	NIACLODWVYDHPU-UHFFFAOYSA-N	265.353	2.966	0	50	CFAA	
NC[C@H](CC(=O)OCc1ccccc1)c1ccccc1	3110078	VUIARNKYBZPFBY-INIZCTEOSA-N	269.344	2.862	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1	4151098	XHECESSAMWXOOQ-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
Cc1cnn(C)c1C(=O)N(C)CC1(c2ccccc2)CC1	412269709	MSXMSYSSNUEAEQ-UHFFFAOYSA-N	283.375	2.532	0	50	CFAA	
COCCN(Cc1ccc(C)cc1)C(=O)c1cccc(C)n1	55037269	PAIXUQWAHHAJDY-UHFFFAOYSA-N	298.386	2.987	0	50	CFAA	
CCO[C@H](CNC(=O)[C@@H]1CC[C@H](CC)O1)c1ccccc1	225417831	ZRRLCGZJJHTHBL-HRCADAONSA-N	291.391	2.838	0	50	CFAA	
Fc1ccc2nc(CNC[C@@H]3CCCNC3)sc2c1	414862447	XRKMORGEAMLBOX-SNVBAGLBSA-N	279.384	2.525	0	50	CFAA	
Cc1cc(N[C@H](CO)CC(C)C)nc(-c2ccncc2)n1	112080859	ZVSGGJTXUXTZBO-AWEZNQCLSA-N	286.379	2.666	0	50	CFAA	
COCc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1	102453606	VMWCZGRANXPYSQ-ZIAGYGMSSA-N	273.332	2.513	0	50	CFAA	
CSc1ccc(CNCCCN2CCCC2=O)cc1	13727850	UMFGUPNZZNDYGV-UHFFFAOYSA-N	278.421	2.511	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)NC[C@H]1CCCOC1	55922228	HIKAVJAOFCBGFJ-CQSZACIVSA-N	299.370	2.761	0	50	CFAA	
CCO[P@@](C)(=O)CN(C)C[P@](C)(=O)OCC	22016593	ZBEBMYYKVDEPRF-HZPDHXFCSA-N	271.234	2.722	0	50	CFAA	
CO[C@H]1C[C@@H](OC)C[C@H](OC(=O)c2ccc(Cl)o2)C1	248445818	WOGZUFALTLUFSN-MYJAWHEDSA-N	288.727	2.672	0	50	CFAA	
c1ccc(CC[C@@H]2CN(Cc3nccs3)CCO2)cc1	65417702	VFIGJHKLADEBBH-OAHLLOKOSA-N	288.416	2.977	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2Cc1ccccc1	34354538	MSIWYWFJAALCQM-HUUCEWRRSA-N	288.391	2.880	0	50	CFAA	
CCc1n[nH]c(NC(=O)c2csc3c2CC[C@H](C)C3)n1	122978257	MXGCUPRJGJYADK-QMMMGPOBSA-N	290.392	2.806	0	50	CFAA	
Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1	72188048	MIQNXKWDQRNHAU-UHFFFAOYSA-N	272.337	2.684	0	50	CFAA	in-vitro
c1cc2c(cc1-c1nc([C@H]3CCCO3)no1)COC2	329738544	UJZWFWGXDDVHNV-GFCCVEGCSA-N	258.277	2.618	0	50	CFAA	
CCCn1cnnc1[C@@H](C)N[C@H](C)Cc1ccc(C)cn1	32561782	WCZXXSHBEAJDNP-ZIAGYGMSSA-N	287.411	2.673	0	50	CFAA	
CC(C)CCO[C@@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1	236747168	ZTJYVXFNTMPTRW-KBPBESRZSA-N	299.411	2.541	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)[C@@H]1CCCNC1	36172569	AXJBZGIMGVPAQZ-SECBINFHSA-N	253.729	2.531	0	50	CFAA	
Cn1c(=O)c(CN=c2ccc(Cl)c[nH]2)cc2ccccc21	488699751	PFZDDDCXFJSCKQ-UHFFFAOYSA-N	299.761	2.621	0	50	CFAA	
Cc1ccccc1CN1CCC[C@H]1C[C@@H](O)c1cnn(C)c1	369225013	HXKCELBFGCDNSJ-ZWKOTPCHSA-N	299.418	2.817	0	50	CFAA	
CCN(Cc1cnn(C(C)C)c1)CC1CCOCC1	215984598	MAGGCUXWKBGIRL-UHFFFAOYSA-N	265.401	2.713	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(c2nc(C3CCCCC3)ns2)C1	263100700	CVAOQNQGIUNIFD-CQSZACIVSA-N	295.408	2.887	0	50	CFAA	
COc1ccc(CN2CCC[C@H](Nc3ccccc3)C2)nn1	283276474	WVXUKZCKFIMNNP-HNNXBMFYSA-N	298.390	2.562	0	50	CFAA	
COC[C@@H]1CN(C(=O)c2occc2C(C)C)CC(C)(C)O1	285523542	OOFMPWUYDYJEBC-LBPRGKRZSA-N	295.379	2.669	0	50	CFAA	
Cc1ccccc1O[C@H](C)CNC1CCC(C(=O)O)CC1	263433739	TUJWPUCWCLNSMK-WLYUNCDWSA-N	291.391	2.995	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)[C@H](C)n1cccn1	426720022	SYDJIOZYINQZFM-ZDUSSCGKSA-N	294.358	2.617	0	50	CFAA	
c1ccc(Cn2cccn2)c(CN[C@H]2CCCSC2)c1	131077125	FDDZUHMNPOMCSL-INIZCTEOSA-N	287.432	2.917	0	50	CFAA	
Cc1ccc(Cn2nc(C)nc2CCc2cnccn2)cc1	96165689	PMGSLNPLRPQPFZ-UHFFFAOYSA-N	293.374	2.518	0	50	CFAA	
Cc1ncncc1C(=O)N[C@@H](C)c1cc(F)cc(F)c1	97425657	ZSHPHZUQCNZAFT-QMMMGPOBSA-N	277.274	2.554	0	50	CFAA	
CC[C@H](C(=O)NCCc1ccccc1Cl)n1cccn1	91974116	HJQZHKQDRGGXAA-CQSZACIVSA-N	291.782	2.847	0	50	CFAA	
O=S(=O)(c1ccccc1)n1c(Cl)cc2cccnc21	95919999	PBXIRLCEYNSXCD-UHFFFAOYSA-N	292.747	2.927	0	50	CFAA	
CC(C)[C@@H](O)CN1CCC(c2ccsc2)CC1	293057511	YNUFXSFGDKXYIF-AWEZNQCLSA-N	253.411	2.944	0	50	CFAA	
CCN(C)C(C)(C)CNc1cc(C(C)C)ncn1	95392170	OUENHZCQYDATNL-UHFFFAOYSA-N	250.390	2.742	0	50	CFAA	
CCc1nnc2ccc(NCC3(C(C)C)CC3)nn12	267823075	SDDKFIWAJNIJEH-UHFFFAOYSA-N	259.357	2.535	0	50	CFAA	
COc1cccc(OCCc2cc(C(N)=O)ccc2C)c1	91440697	WFHAHGFLOHINHU-UHFFFAOYSA-N	285.343	2.724	0	50	CFAA	
CCCOc1ccccc1C(=O)N1C[C@H](CCC)[C@@H](N)C1	91997223	ILKCLNRHOYTYNT-ZFWWWQNUSA-N	290.407	2.675	0	50	CFAA	
O=C(Nc1ccc2c[nH]nc2c1)c1noc2c1CCCC2	299163949	SGXXIJXULKEAEL-UHFFFAOYSA-N	282.303	2.682	0	50	CFAA	
Cc1nn2c(SCC3CCCCCC3)nnc2nc1O	183881777	YVLREYUQLLDWAX-UHFFFAOYSA-N	293.396	2.596	0	50	CFAA	
COc1cc(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)on1	184626921	YSWPRNRLVDYDRL-JGVFFNPUSA-N	292.257	2.534	0	50	CFAA	
COc1cccc(C[C@H]2CC(=O)N(c3ccccc3)C2)n1	299798436	SAVXPRPDNOMVME-ZDUSSCGKSA-N	282.343	2.686	0	50	CFAA	
CC[C@H](Cc1ccco1)NCCn1cnc(C)c1C	822620678	UEYJYIGXKITOCS-CQSZACIVSA-N	261.369	2.704	0	50	CFAA	
Cc1cc(C)cc(N2CCC(N[C@@H]3CCN(C)C3)CC2)c1	584901118	ODFVGYMNEWOARB-QGZVFWFLSA-N	287.451	2.566	0	50	CFAA	
CC(C)[C@@H]1C[C@@H](N2CCCC2)CN1C(=O)[C@H](C)C1CC1	1412784536	HNWJGSDQYYCJKC-BMFZPTHFSA-N	278.440	2.754	0	50	CFAA	
CCCOc1ccc(-c2nn(C)cc2CO)c(F)c1	630487553	RBGCQXLZIIVRDQ-UHFFFAOYSA-N	264.300	2.507	0	50	CFAA	
COC(=O)c1cc(F)c(Br)cc1F	90411265	LDJDOESDQOIIGE-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
CCc1noc(CC)c1CNC(=O)[C@H]1CCCO[C@H]1CC	277019117	MQKFGVSSGXCHRY-FZMZJTMJSA-N	294.395	2.621	0	50	CFAA	
C[C@@H](c1nc(-c2ccon2)no1)n1ccc(C(F)(F)F)n1	632087434	URJRBEDYTWZCNI-LURJTMIESA-N	299.212	2.549	0	50	CFAA	
O=C(Cc1ccc(Cl)s1)Nc1cccnc1	193297950	VLAXFSPPTLAYDD-UHFFFAOYSA-N	252.726	2.978	0	50	CFAA	
Cc1cc(F)c(C(=O)NC[C@H](CC2CC2)C(=O)O)cc1F	652099337	XEXNATHVQUQOTD-JTQLQIEISA-N	297.301	2.504	0	50	CFAA	
N=c1cc(CN2CCCC[C@@H]2c2ccc(F)cn2)cc[nH]1	575603479	JQODHPYEEUQQOL-OAHLLOKOSA-N	286.354	2.755	0	50	CFAA	
Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1C	317383	MJDAEFKKSDSWFC-UHFFFAOYSA-N	265.316	2.931	0	50	CFAA	
C[C@H](Cc1ccsc1)N[C@@H]1CCCC[C@H]1CO	110687919	BJTPNQCWZRTZIG-KWCYVHTRSA-N	253.411	2.820	0	50	CFAA	
S=C(NCCCN1CCCCC1)Nc1ccccc1	2727726	YXIJKVVCIMHBMS-UHFFFAOYSA-N	277.437	2.849	0	50	CFAA	
CN(CCc1ccccc1)Cc1nc(C(F)F)no1	408524907	VGQLQOXHCOMJOH-UHFFFAOYSA-N	267.279	2.682	0	50	CFAA	
CN(C(=O)OC(C)(C)C)c1ccccc1C(=O)O	2560861	UXLICAHPTWWCII-UHFFFAOYSA-N	251.282	2.756	0	50	CFAA	in-vitro
Cc1nc(CC(C)C)c(C(=O)Nc2cnccn2)s1	125884252	LZCCYSBQEYPWLW-UHFFFAOYSA-N	276.365	2.692	0	50	CFAA	
CCc1cc(NC(=O)c2ccnnc2C)ccc1C	336315583	CRNGBZZGIZGIOM-UHFFFAOYSA-N	255.321	2.908	0	50	CFAA	
O=C(NCc1cccc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O	6725721	HQPRBNKIJAQDJA-QWHCGFSZSA-N	295.766	2.847	0	50	CFAA	
Cc1ccccc1OCc1nc(CC(=O)O)cs1	5175352	QSZIZOVZRCSNJO-UHFFFAOYSA-N	263.318	2.658	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1	13630564	HQIAWEGEQNFVEX-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
COc1cc(-c2ccc(-c3cn[nH]c3)cc2)nc(OC)n1	1857722325	HUTZJKRRXVMWCA-UHFFFAOYSA-N	282.303	2.551	0	50	CFAA	
COc1nc2ccccc2cc1-c1nc(C)ccc1C(N)=O	1875251118	NBWFGQABMDQEOI-UHFFFAOYSA-N	293.326	2.713	0	50	CFAA	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)C[C@H]1C=CCC1	237651311	KDEOOXQXOLUSPL-ZFWWWQNUSA-N	287.359	2.983	0	50	CFAA	
CC[C@H]1CC[C@H](C(=O)N2CCC(c3nnc[nH]3)CC2)CC1	252549756	RULYMRMNKPWGCB-MQMHXKEQSA-N	290.411	2.727	0	50	CFAA	
C[C@H](CNC(=O)CC1CCNCC1)c1ccc(F)cc1F	157217970	OZQVAGJMIFHLKM-LLVKDONJSA-N	296.361	2.574	0	50	CFAA	
S=C(NC[C@H]1CCCO1)Nc1ccc(Cl)cc1	372172	KBCIQWVWQUKGQV-LLVKDONJSA-N	270.785	2.805	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2ccc(F)c(C(F)F)c2)C1	911734583	CPJADFLTLZOAIR-SNVBAGLBSA-N	286.297	2.587	0	50	CFAA	
NC(=O)c1cccc(-c2cc3ccccc3nc2O)c1	1238882204	OQIHRPMXNAMLSF-UHFFFAOYSA-N	264.284	2.706	0	50	CFAA	
CC[C@H](CN)Cc1cccc(-c2cc(N)ccc2CCO)c1	863726642	MFMLLDTVVFESKS-AWEZNQCLSA-N	298.430	2.998	0	50	CFAA	
Fc1cnc(-n2cc(-c3ccc(F)cc3F)cn2)nc1	1875289971	CFIJBYOFQMKVHZ-UHFFFAOYSA-N	276.221	2.747	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCC2)N1CCC[C@H]2C[C@@H]21	1875277418	LBHKQAXWVNHWSH-AAEUAGOBSA-N	258.321	2.638	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)/C=C/CNC(=O)OC(C)(C)C)C1	1875337800	GBVFQCMEZWIKNP-XKZLPGLHSA-N	296.411	2.572	0	50	CFAA	
C=CC(=O)N(Cc1ccoc1)C[C@]1(C)CCO[C@@H]1C1CC1	1875374450	QWTNVQYDLVAJIT-SJORKVTESA-N	289.375	2.999	0	50	CFAA	
Cc1ccoc1C(=O)NCC(F)(F)C1(O)CCCCC1	891351356	FDUAQGWTKDLUFF-UHFFFAOYSA-N	287.306	2.648	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)c2ccc3sccc3c2)C1	269188387	VGFQYLCAJILBIQ-NSHDSACASA-N	274.389	2.583	0	50	CFAA	
COc1ncc(Cl)c(N[C@H]2CCCC[C@@H]2OC)n1	301712594	IMKQCILPDFPFSJ-UWVGGRQHSA-N	271.748	2.508	0	50	CFAA	
CN1CCC(CCNC(=O)Nc2ccccc2)CC1	72115514	GIYJJUSQSGGXLK-UHFFFAOYSA-N	261.369	2.540	0	50	CFAA	
COC[C@H]1CCCCN1Cc1cc(F)ccc1F	449761646	ZOGJBPBMFNNIJC-CYBMUJFWSA-N	255.308	2.966	0	50	CFAA	
CCOC(=O)NC(=O)CSc1nc2ccccc2s1	2624659	QZDPIZKTMOEHOJ-UHFFFAOYSA-N	296.373	2.661	0	50	CFAA	
COc1cc(OC(F)(F)F)ccc1C=CC(=O)O	1857783692	RPKCPWSXRJGOGB-UHFFFAOYSA-N	262.183	2.692	0	50	CFAA	
COc1ccccc1OCC(=O)NC1CCCCC1	39255	ULLJWQDVOVZFJK-UHFFFAOYSA-N	263.337	2.523	0	50	CFAA	
CCC(CC)NC(=O)c1cccc(OC)c1OC	447161	VQOABNBQIFZCTE-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)c2ccc(F)cc2)n1	452544	XRORYJBZDCFJCA-UHFFFAOYSA-N	289.335	2.656	0	50	CFAA	
O=C(NC(=S)Nc1ccccn1)c1ccccc1Cl	452750	YUZCETSEVFZNCG-UHFFFAOYSA-N	291.763	2.862	0	50	CFAA	
CSc1nc2sc3c(c2c2nncn12)CCC3	495611	UODBAKWSRBEATC-UHFFFAOYSA-N	262.363	2.550	0	50	CFAA	
COc1cc(Br)cc2cc(C(=O)O)oc12	2532865	OEICZFFUNDGUEF-UHFFFAOYSA-N	271.066	2.902	0	50	CFAA	in-vitro
O=C1OC[C@H]2CN(Cc3ccccc3-c3ccccc3)C[C@@H]12	2356139852	JZIRYGIHNDTINV-SJLPKXTDSA-N	293.366	2.958	0	50	CFAA	
O=C(O)[C@@H](Oc1ccc2ccc(=O)oc2c1)c1ccccc1	4030003	RSJIHDBGVSYSFI-INIZCTEOSA-N	296.278	2.998	0	50	CFAA	biogenic
COc1ccccc1NC(=O)[C@H]1OCCc2ccccc21	4837876	BWUNVBXMWSQVRH-INIZCTEOSA-N	283.327	2.948	0	50	CFAA	
Cc1cccc2cc(CNCc3cccnc3)c(=O)[nH]c12	4993343	AXRLMDDERNBGIG-UHFFFAOYSA-N	279.343	2.521	0	50	CFAA	
Cc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1C	8772892	BYZVOCXJMZFPRF-UHFFFAOYSA-N	258.350	2.858	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	101345147	KGIWUTPPDONXEP-BFYSQQLMSA-N	267.328	2.555	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cnc(C)s1	248032404	MDALECPGBHVTDH-CHWSQXEVSA-N	293.436	2.540	0	50	CFAA	
CC[C@H]1CCC=C1[C@]1(O)C[C@H]2C=C[C@H]1C2(OC)OC	101002758	OTHLHDVSQDBATL-CTHBEMJXSA-N	264.365	2.659	0	50	CFAA	
Cc1cccc(-c2nc(CN3CCOCC3)c(C)o2)c1	23128505	YSPUDJBOBJDHIU-UHFFFAOYSA-N	272.348	2.791	0	50	CFAA	
O=C(O)c1cc(-c2cccc3c2CCNC3)cs1	72128326	MCOBJWOIKXMDTM-UHFFFAOYSA-N	259.330	2.759	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCc2ccccc2CC1	604748601	XZPKUUZESBFJPI-UHFFFAOYSA-N	254.333	2.564	0	50	CFAA	
CCOC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1	1384057	KTMKXCWXRJXHAM-UHFFFAOYSA-N	286.209	2.932	0	50	CFAA	
Clc1ccc(Cc2nnn(-c3ccccc3)n2)cc1	5049861	UPHDXDOYBFWFDV-UHFFFAOYSA-N	270.723	2.907	0	50	CFAA	
Cc1cc(NCCc2ccncc2)n2nc(C)c(C)c2n1	72432662	PCBARZZALBETTM-UHFFFAOYSA-N	281.363	2.704	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2cnc(OCC3CC3)cn2)CC1	242048114	VSWCLEHHGOHJQX-LBPRGKRZSA-N	289.379	2.528	0	50	CFAA	
CC(C)(C)C[C@H](NC(=O)c1cn[nH]c1)c1cccnc1	215968082	GVCJYAAHJTVUGY-ZDUSSCGKSA-N	272.352	2.712	0	50	CFAA	
O=C(/C=C/c1ccc[nH]1)N1CC[C@@H](Cc2ccncc2)C1	368932923	PKZICMXKJZBYPJ-BWPKMQGJSA-N	281.359	2.514	0	50	CFAA	
COc1ccc(NC2CC(NC(=O)OC(C)(C)C)C2)cn1	131688775	XYMZRQZLVSOXGM-UHFFFAOYSA-N	293.367	2.558	0	50	CFAA	
COc1ccc2c(c1)OCCN(c1nc(C)cc(C)n1)C2	374571596	JEJZVOUXBMTLSK-UHFFFAOYSA-N	285.347	2.501	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCCN1C(=O)CC1(O)CCC1	336249093	QXWQDOXRZQJZBK-HNNXBMFYSA-N	290.407	2.774	0	50	CFAA	
O=C(NCc1ncccn1)N1CCC[C@@H]1c1ccsc1	1364746380	WPYULPKQQASMMU-GFCCVEGCSA-N	288.376	2.585	0	50	CFAA	
COc1cc(CNC(=O)c2cccc(F)c2)cc(OC)c1	41125352	GSGVAKAAUWHUNO-UHFFFAOYSA-N	289.306	2.773	0	50	CFAA	
O=C(O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1	44918067	KWJGSRHIXMQDJU-UHFFFAOYSA-N	289.241	2.639	0	50	CFAA	
Cc1nccc(-c2cccc(NC(=O)[C@@H]3CC[C@H](N)C3)c2)n1	178374519	MQBHTZXYWWISFH-KGLIPLIRSA-N	296.374	2.518	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)C(=O)c1ccc(F)c(O)c1	221177939	DEYRBDGPCHTGRW-GFCCVEGCSA-N	281.327	2.563	0	50	CFAA	
CN(C)c1nsc(-c2cc(F)cc3cccnc23)n1	426473357	CVUIHNOFVFLQIE-UHFFFAOYSA-N	274.324	2.958	0	50	CFAA	
CC1(C(=O)N2CCc3[nH]c(-c4ccccc4)nc3C2)CC1	96166737	ZQIOSVQSQLGZHG-UHFFFAOYSA-N	281.359	2.762	0	50	CFAA	
c1cncc(CCc2ncnn2C2CCCCC2)c1	95379710	PZPZOAVYPFGXIZ-UHFFFAOYSA-N	256.353	2.964	0	50	CFAA	
COC(C)(C)CN1C[C@](C)(c2ccccc2)CCC1=O	92066564	RAXMLKNRGZRYCC-QGZVFWFLSA-N	275.392	2.992	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccc(Cl)cc2)C[C@]1(C)O	92100001	GJCWHJIBLQFEAX-ABAIWWIYSA-N	281.783	2.502	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1ccc(-n2cccn2)cc1	95498607	MQQNHTJSBTZJBP-OAHLLOKOSA-N	285.347	2.849	0	50	CFAA	
Fc1ccc(CN2CC[C@H]3CC[C@@H](C2)N3)cc1Cl	97272571	KDHVDWOJHBWUNU-NEPJUHHUSA-N	268.763	2.805	0	50	CFAA	
CCCc1nnc(N(C)Cc2cc(C3CC3)on2)o1	95373986	UCMOWKLFUCCXDR-UHFFFAOYSA-N	262.313	2.524	0	50	CFAA	
O=C(c1ccoc1)N1CCC[C@@H](c2nccn2CC2CC2)C1	95497247	WUXTXWUFOWQTGQ-CQSZACIVSA-N	299.374	2.906	0	50	CFAA	
OC1(CN[C@H]2CCCC[C@H]2c2ccccc2)CCOCC1	162597038	RJDJLNDPZRNWSN-IRXDYDNUSA-N	289.419	2.844	0	50	CFAA	
Cc1cccc(Cl)c1OCCNC(=O)[C@H](C)OC(C)C	97694695	XBVHKJIMRGXPFO-LBPRGKRZSA-N	299.798	2.957	0	50	CFAA	
COC[C@@H](c1ccccn1)N(C)Cc1nc(C)cs1	244594250	DJGWKAVZBXTJOS-ZDUSSCGKSA-N	277.393	2.666	0	50	CFAA	
CCN(C)[C@@H]1CCN(C(=O)c2ccnc(-c3ccco3)c2)C1	971755569	AWOAXZVIDWWYIP-CQSZACIVSA-N	299.374	2.508	0	50	CFAA	
Cc1cnc(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)cn1	250868166	ISCZAWRAFCMMIX-YRGRVCCFSA-N	259.353	2.578	0	50	CFAA	
C[C@@H](CC(F)(F)F)NCc1ccc2nc[nH]c2c1	546627171	JZSWSEMDESORLD-QMMMGPOBSA-N	257.259	2.993	0	50	CFAA	
CN1CCC(CNc2ccc3ccccc3n2)(N(C)C)CC1	823759423	ITAKYEIICCNSTR-UHFFFAOYSA-N	298.434	2.673	0	50	CFAA	
O=c1c2c(C(F)(F)F)cccc2ncn1C[C@H]1CCCO1	584890239	ANUNFWNGXUSOOC-SECBINFHSA-N	298.264	2.594	0	50	CFAA	
COc1ccnc(C(=O)N[C@H](C)C2=CCCCC2)c1	670465864	KTDDTGXDMPWAEI-LLVKDONJSA-N	260.337	2.709	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2C	71260755	OCKHMOVHIQCSOU-KGLIPLIRSA-N	292.810	2.957	0	50	CFAA	
C[C@@H]1CCNC[C@H]1NC(=O)c1cc2cc(F)ccc2s1	186690944	VUFOGACDOZQUEG-BXKDBHETSA-N	292.379	2.768	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1	97759041	ULVDOSKQPRWHKA-YPMHNXCESA-N	277.320	2.508	0	50	CFAA	in-vitro
O=C1NCC[C@@H]1CCSc1ccc2c(c1)CCC2	408518595	PPIVHSSCSJNYPO-GFCCVEGCSA-N	261.390	2.794	0	50	CFAA	
Cc1ccc(F)cc1CN[C@@H](C)CCN1CCCC1=O	195552852	MYBBGDIGSWBULH-ZDUSSCGKSA-N	278.371	2.625	0	50	CFAA	
CC[C@@H](C(=O)N[C@](C)(CC)CC(=O)O)c1ccccc1	790472794	QJTAUAOOIWDCOM-CZUORRHYSA-N	277.364	2.940	0	50	CFAA	
C[C@@H](/C=C/C1CCCCC1)NCC1(CO)CCOCC1	1615057671	VRGYPGQJBRBAGF-KIUWMYQTSA-N	281.440	2.890	0	50	CFAA	
CC1(C)CCc2nnc(-c3nnc(O)c4ccccc34)n2C1	1616039161	WRCVBVQWURBLNK-UHFFFAOYSA-N	295.346	2.566	0	50	CFAA	
COc1cc([C@H](C)N[C@@H]2C[C@H]3CC[C@H]2O3)ccc1F	110700634	XNARCRRPBCTHPL-RMIQQSQVSA-N	265.328	2.805	0	50	CFAA	
C[C@@]1(CO)CCN(Cc2cc(F)ccc2Cl)C1	225466449	MZWVLABMFDWUCH-CYBMUJFWSA-N	257.736	2.683	0	50	CFAA	
CC(C)[C@@H](NCc1nnnn1C(C)C)c1ccccc1	225526040	IDUOEPJPDYLBOG-OAHLLOKOSA-N	273.384	2.741	0	50	CFAA	
COc1cc2c(cc1CNc1ccnc(C)n1)CCC2	1704337642	CCPWYOFAJZBYTR-UHFFFAOYSA-N	269.348	2.894	0	50	CFAA	
COc1ccc(NC(=O)COc2ccc(F)cc2)cc1	4841540	TYQKCGVMKXTDKW-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)[C@H]2CCCN(CCO)C2)cc1	11879368	ALCNIPUIUOWWPW-HNNXBMFYSA-N	289.419	2.871	0	50	CFAA	
Cc1ccc(-c2cnnc(N(C)[C@@H](C)c3ccon3)n2)o1	12597148	AYHBZJOICHURRC-JTQLQIEISA-N	285.307	2.625	0	50	CFAA	
O=C1Oc2ccccc2/C1=C1/NC[C@@H](c2ccccc2)O1	163169111	CPHFOCXVKKOFFJ-BSZDNMLHSA-N	279.295	2.635	0	50	CFAA	
O=C(C[S@@](=O)CC=Cc1ccccc1)NC1CCCC1	1857528918	VHUFEDQUWRKROI-FQEVSTJZSA-N	291.416	2.507	0	50	CFAA	
Cc1cccc(OC2CN(C(=O)C[C@@H]3CC3(F)F)C2)c1	1857686665	BGKWFLBIOIBIPK-LLVKDONJSA-N	281.302	2.630	0	50	CFAA	
COC(=O)c1ccc(-c2nccn2[C@H]2CC[C@@H](N)CC2)cc1	1857733219	AEBUIRUIMGCHBH-GASCZTMLSA-N	299.374	2.779	0	50	CFAA	
CO[C@H]1CCC[C@@H]1NC(=O)C(C)(C)c1ccccc1	253431237	OQHRCRMOFFCISD-KBPBESRZSA-N	261.365	2.648	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	307303	BXMZZSHWSMMCFA-VXGBXAGGSA-N	289.331	2.691	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)N2CCCCC2)cc1	4247863	UQPOIOGRAUSTEG-UHFFFAOYSA-N	276.336	2.881	0	50	CFAA	
Cc1nc[nH]c1C(=O)N[C@H]1CCOc2c(Cl)cccc21	635414201	PTZQFOPKLCXLNU-NSHDSACASA-N	291.738	2.625	0	50	CFAA	
NCCN[C@H](c1ccccc1)c1ccc(F)cc1F	22917533	ONJDXVOXFYLMBZ-OAHLLOKOSA-N	262.303	2.603	0	50	CFAA	in-vitro
CCc1nnc(C(=O)N(CC)CC(CC)CC)s1	585135285	ADQHQULCOXEPSM-UHFFFAOYSA-N	269.414	2.999	0	50	CFAA	
C[C@@H]1CN=C(NC(=O)[C@H]2Cc3ccc(Cl)cc32)S1	868968581	CDTHKDGAUBKWFK-HQJQHLMTSA-N	280.780	2.587	0	50	CFAA	
FC(F)(F)c1ccc(CCNc2ncccn2)nc1	952990494	QYLYKKDBUFKDPZ-UHFFFAOYSA-N	268.242	2.545	0	50	CFAA	
Cc1[nH]nc2ncnc(N3CCCCCCCC3)c12	1875295069	QFDQLRMZEOYEJN-UHFFFAOYSA-N	259.357	2.822	0	50	CFAA	
CN1CC[C@]2(CCN(C(=O)c3ccc(C4CC4)s3)C2)C1	1875257303	BZQOWBLKJCFPOL-INIZCTEOSA-N	290.432	2.793	0	50	CFAA	
O=C1NCc2ccc(NCc3n[nH]c4ccccc34)cc2N1	1875349867	QGHVHLREZZARLY-UHFFFAOYSA-N	293.330	2.810	0	50	CFAA	
COC(=O)c1cc(Cl)c2cc(NC(C)=O)ccc2n1	38537370	MJEXZIPIXRWVPO-UHFFFAOYSA-N	278.695	2.633	0	50	CFAA	in-vitro
COc1cccc(CN2CCC[C@H]2c2cccnc2)n1	346984061	BXJPWDBYPUSWIR-HNNXBMFYSA-N	269.348	2.822	0	50	CFAA	
O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1F	140874	JWLOEFXJNKJBJY-UHFFFAOYSA-N	289.262	2.572	0	50	CFAA	
C[Si](C)(C)CCOCn1ccc(Br)n1	221607608	HBSWBKHBLDVHRY-UHFFFAOYSA-N	277.238	2.958	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@@H]12)NC[C@@H]1CC2CC1C2	2325842545	AJONVXMYMCRLNO-AUJGNRQJSA-N	262.397	2.768	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@H]12)N[C@@H]1CC[C@H]2CC[C@H]1OC2	896571050	LWMBCEWUAPTHJR-KPRKPIBOSA-N	292.423	2.679	0	50	CFAA	
COc1cc(OC)c2c3c(c(=O)oc2c1)CCCC3	45385	JFZQPCXOYOHJNH-UHFFFAOYSA-N	260.289	2.689	0	50	CFAA	biogenic
COC[C@H](C)NCc1cccc(Br)c1	275532	LOIYEWCWRYTAQB-VIFPVBQESA-N	258.159	2.574	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H](CC(=O)O)[C@@H]2CCCO2)c1	341511	UXOGNZWPOHTBFS-JSGCOSHPSA-N	291.347	2.512	0	50	CFAA	
COc1cc(OC)c(OC)cc1CNCc1ccco1	810249	SGAIRJNRNSGQRC-UHFFFAOYSA-N	277.320	2.595	0	50	CFAA	
CCCCc1nc2sc3c(c2c(=O)n1N)C[C@@H](C)CC3	2082376	UPKVWLUKLUCYKS-VIFPVBQESA-N	291.420	2.639	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)Nc1ccon1	6699028	VMNLOBLGIJWBPS-UHFFFAOYSA-N	267.672	2.981	0	50	CFAA	
COc1cc(C(N)=O)ccc1OCc1cccc(C)c1	6703702	UYVAKELZTDFSDJ-UHFFFAOYSA-N	271.316	2.682	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)NC2CCCC2)n1	6730449	OWUUYGHXGNUUMW-UHFFFAOYSA-N	271.773	2.524	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N[C@H]2C[C@@](C)(O)C2)c(Cl)c1	416285596	HJRIQMRUDZJKSP-AVCCJPFPSA-N	297.782	2.770	0	50	CFAA	
CCCCNC(=O)c1ccc(CN2CCCC2)cc1	10359954	WWPZXAXPPBEOJF-UHFFFAOYSA-N	260.381	2.812	0	50	CFAA	
CC[C@H](C)n1nccc1NC(=O)Cc1n[nH]c2ccccc12	67473007	XSKCVTRHPFLNKO-NSHDSACASA-N	297.362	2.912	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)NC[C@H]1C[C@]12CCc1ccccc12	252477505	PKAMKNPZFOMAHI-MBMVNNNZSA-N	255.361	2.663	0	50	CFAA	
Cc1cccc(C)c1OC1CN(c2ccncc2)C1	77320729	IADATTZPPLOPFM-UHFFFAOYSA-N	254.333	2.966	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(Cc3n[nH]c(C)c3Cl)C2)n1	215332213	ZRYYZDBGLXEYGD-LBPRGKRZSA-N	293.802	2.632	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)c1cc2ccc(C)cc2nc1C	237261884	KVZBXLWIZRAJQN-OAHLLOKOSA-N	297.402	2.676	0	50	CFAA	
O=C(COc1ccc(F)cc1)NCCCC[C@@H]1CCCO1	223500459	JRJXDUXQSXFZMI-CQSZACIVSA-N	295.354	2.670	0	50	CFAA	
C/C(=C\C(=O)Nc1ccccc1CS(C)(=O)=O)C1CC1	194916159	BZOJGOPZTALZGT-PKNBQFBNSA-N	293.388	2.526	0	50	CFAA	
Cn1ccc(C(=O)NCc2cc(-c3ccccc3)on2)c1	341235830	MIACAECTILIHCE-UHFFFAOYSA-N	281.315	2.610	0	50	CFAA	
CSCC(=O)NCCCc1nc2cc(Cl)ccc2[nH]1	223968510	KUHJBXQMJWSYLR-UHFFFAOYSA-N	297.811	2.628	0	50	CFAA	
O=c1cc(Br)ccn1-c1ccccc1	198091809	CYFLRUVEBNICPT-UHFFFAOYSA-N	250.095	2.600	0	50	CFAA	
CSCCn1cnc2c(sc3nc(C)ccc32)c1=O	43058632	JITHIEYDMBKQLU-UHFFFAOYSA-N	291.401	2.678	0	50	CFAA	
CCCc1occc1C(=O)N[C@]1(C)CCCC[C@@H]1C(=O)O	263527933	KXAVWKMTMLZFMI-MLGOLLRUSA-N	293.363	2.995	0	50	CFAA	
Cc1nc2c(c(NCc3ccc(C(=O)O)cc3)n1)CCCC2	263510275	NEJHHFFKAFCMDD-UHFFFAOYSA-N	297.358	2.974	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2cc(C(F)F)[nH]n2)cs1	221288093	NKDDAPICTSWMBQ-RXMQYKEDSA-N	286.307	2.603	0	50	CFAA	
COCc1ccc(C(=O)N(C)Cc2cccc(OC)c2)o1	97772909	PUYUEBXOGFSKLO-UHFFFAOYSA-N	289.331	2.707	0	50	CFAA	
CCCn1ccnc1CNc1nc(C)nc(C)c1C	92081226	BSOBBROKZMSRCM-UHFFFAOYSA-N	259.357	2.620	0	50	CFAA	
COCCOc1ccc(-c2cnn(CC3CC3)c2)cc1	426374479	ZTYYEGYMJWMQHE-UHFFFAOYSA-N	272.348	2.985	0	50	CFAA	
CCc1cc(C(=O)NC2CCCCCCC2)cc(=O)[nH]1	97717003	XYFVLYBKGIDBRD-UHFFFAOYSA-N	276.380	2.780	0	50	CFAA	
Cc1ccc2c(C)c(C(=O)N[C@H](C)c3nncn3C)oc2c1	91876702	NUERAPWXMQAJLU-LLVKDONJSA-N	298.346	2.669	0	50	CFAA	
CCOC(=O)c1sc(-c2ncccc2C)nc1C	98073406	FKQZGAJOAINYIF-UHFFFAOYSA-N	262.334	2.999	0	50	CFAA	
O=C(NCCCC[C@H]1CCCO1)Nc1cncc(F)c1	96160610	NTEQVYOPAPFUKM-ZDUSSCGKSA-N	281.331	2.692	0	50	CFAA	
C[C@H](c1cc(F)ccc1F)N(C)Cc1c[nH]cn1	180060167	UGZBAIXEFAXJRG-SECBINFHSA-N	251.280	2.881	0	50	CFAA	
O=C1C[C@H](c2ccccc2)N(CC2CC(F)(F)C2)CCN1	297051504	IKBOGDOBYRDVBH-CQSZACIVSA-N	294.345	2.595	0	50	CFAA	
COC(=O)c1csc2nc(Br)sc12	252549239	QXTWIOZMQZWERE-UHFFFAOYSA-N	278.152	2.907	0	50	CFAA	
COC(=O)C1=C[C@H]2C(=C(C)C)[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1	257346475	JCQIKYNJGLQKSV-VDLIRWOSSA-N	272.344	2.620	0	50	CFAA	
C=CN1C(=O)C2(CC2)c2cc(Br)ccc21	265540604	JFBPCZPOWVPCOL-UHFFFAOYSA-N	264.122	2.971	0	50	CFAA	
C[C@]1(CNC(=O)OCc2ccccc2)CCCNCC1	261508487	TWBGIUOWKLGALC-INIZCTEOSA-N	276.380	2.693	0	50	CFAA	
CO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1sccc1C)CC2	299800630	HXQPJGZLFUMCHD-AEGPPILISA-N	281.421	2.561	0	50	CFAA	
CCc1ccccc1-c1nc(C(C)C)nn1CCO	828778405	NDNGLBWGCRSZOD-UHFFFAOYSA-N	259.353	2.623	0	50	CFAA	
CCCc1cc(CNC(=O)c2cccc3c2CCC3=O)on1	670449597	XUDSDNPSPFLTNS-UHFFFAOYSA-N	298.342	2.686	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCCC2)o1	132708551	IPGKCWQFRSRSSD-NSHDSACASA-N	277.320	2.773	0	50	CFAA	
C/C=C/C[C@@H](NC(=O)Nc1ccc(C)cc1)C(=O)O	170091700	USLYPFREGZSKCL-AAOUONPWSA-N	262.309	2.536	0	50	CFAA	
CC(C)Oc1cc(Br)cc(C(=O)O)c1	65337002	NJBLBPFZZDTKTM-UHFFFAOYSA-N	259.099	2.935	0	50	CFAA	in-vitro
O=C(NCCc1nc2ccccc2o1)[C@H]1C[C@H]2C=C[C@@H]1C2	1565528893	ABNHFNZKMWPNPY-XQQFMLRXSA-N	282.343	2.699	0	50	CFAA	
Cc1nc(C(=O)NCc2ccncc2C(F)(F)F)c(C)o1	408523639	UKHNLMUNSULJES-UHFFFAOYSA-N	299.252	2.635	0	50	CFAA	
C[C@@H](N)[C@H](OC(=O)c1ccccc1)c1ccccc1	166132106	ATNVSPSPUIUUPC-DOMZBBRYSA-N	255.317	2.932	0	50	CFAA	
COc1ccccc1Cc1nnc2n1CCCCCC2	630950350	AVWGIFXCUFYSHR-UHFFFAOYSA-N	271.364	2.994	0	50	CFAA	
C[C@@H]1CC=C(C(=O)Nc2ccc3[nH]c(C(N)=O)cc3c2)CC1	633785438	XGNYSCJAOLXKBK-SNVBAGLBSA-N	297.358	2.952	0	50	CFAA	
Cc1oc2ccc(NC(=O)CCCc3nn[nH]n3)cc2c1C	635814332	LUBKKQVHLWBHHB-UHFFFAOYSA-N	299.334	2.524	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)N1CCC[C@@H](CO)C1)C2	195647695	QNYTZMLBTUFEEN-FHIRATQRSA-N	294.439	2.615	0	50	CFAA	
COCC1(CC(=O)N2CC(c3ccccc3F)C2)CC1	574086621	ISAPLJSBWSLGFI-UHFFFAOYSA-N	277.339	2.568	0	50	CFAA	
Cc1noc([C@@H]2COCCN2Cc2ccccc2C2CC2)n1	765932636	NEGHBFUWHNRSRA-INIZCTEOSA-N	299.374	2.829	0	50	CFAA	
Cc1ccnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1	68165	VOWFCWDUYDBXCA-HWKANZROSA-N	282.299	2.771	0	50	CFAA	
CCc1nc(C)cc(N2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)n1	1704350834	QBCGEFXSBYMPSR-JKIFEVAISA-N	289.423	2.725	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	5050057	OCBMLGRTGAUXCZ-NEPJUHHUSA-N	279.311	2.964	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1Cl)[C@@H]1CCCO1	12383285	IDQHQCGSJFRAHH-MFKMUULPSA-N	267.756	2.566	0	50	CFAA	
Cc1ocnc1-c1nnc2n1-c1ccccc1SC2	1772816332	NYGKIUDKYFIYAB-UHFFFAOYSA-N	270.317	2.836	0	50	CFAA	
O=C1C[C@H](NC2CCSCC2)CN1C1CCCCCC1	12718820	BIGAREULNQLOOZ-AWEZNQCLSA-N	296.480	2.795	0	50	CFAA	
c1cncc([C@H]2C[C@H](c3cccs3)n3ncnc3N2)c1	13124645	QPUPDBSXHIWXRX-VXGBXAGGSA-N	283.360	2.881	0	50	CFAA	
Cc1cccc(C)c1OCCNC(=O)c1ccccc1O	16362399	JPZTWTOKMOHLFT-UHFFFAOYSA-N	285.343	2.818	0	50	CFAA	
Cc1nc(C)c(Cc2nc(-c3ccncc3)no2)s1	19595204	PUZZCUANOGQKLQ-UHFFFAOYSA-N	272.333	2.796	0	50	CFAA	
O=C(c1cn[nH]c1)N1CC[C@H](c2cccc(Cl)c2)C1	19771316	IOFNOWQQNKMPQB-NSHDSACASA-N	275.739	2.693	0	50	CFAA	
O=C(N=c1cc(-c2ccc(F)cc2)[nH][nH]1)[C@H]1CC=CCC1	1875250791	HSSIOMXFZRCLLQ-LBPRGKRZSA-N	285.322	2.933	0	50	CFAA	
CCOC(=O)c1cnc2c(C)cccc2c1NC[C@H](C)O	97660	BBVIFGQHMCFQEQ-NSHDSACASA-N	288.347	2.513	0	50	CFAA	
O[C@@]1(CNCc2cccc3c2OCC3)CCc2ccccc21	921927365	ILHWZCJWWLVXDE-LJQANCHMSA-N	295.382	2.545	0	50	CFAA	
Cn1ncc2cc(-c3ccc4c(c3)NC(=O)C4(C)C)cnc21	1245475744	VQMXMOUOXSZAKE-UHFFFAOYSA-N	292.342	2.865	0	50	CFAA	
Cc1c(I)ccc(C(=O)O)c1Cl	1857783671	MSIPGKQLJWOWEU-UHFFFAOYSA-N	296.491	2.951	0	50	CFAA	
CC1(C)C[C@H](O)CN(C(=O)c2ccc3cccc(O)c3c2)C1	1875284695	HMFSKXMCZJRDEH-AWEZNQCLSA-N	299.370	2.778	0	50	CFAA	
CC(C)c1cc(C(=O)NC2(c3ccncc3)CCC2)n(C)n1	1875268089	SBVABTMYKFTGIP-UHFFFAOYSA-N	298.390	2.748	0	50	CFAA	
C=CC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1	1875366755	NKRDELHRYJHYEM-UHFFFAOYSA-N	279.752	2.907	0	50	CFAA	
Cc1cccc(C(=O)Nc2nnc([C@@H]3CCOC3)s2)c1	1875321142	WDDRHQLJPJRFDP-LLVKDONJSA-N	289.360	2.603	0	50	CFAA	
COCc1nc2ccccc2c(C)c1C(=O)NC1CC1	1875319190	RYYYFLKZPZGLEZ-UHFFFAOYSA-N	270.332	2.582	0	50	CFAA	
C[C@@H]1CCc2n[nH]cc2[C@@H]1C(=O)N(C)OCc1ccccc1	879258073	SDOMZQXGYJETQQ-MLGOLLRUSA-N	299.374	2.666	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)s1	20864966	HLMMXXAREZADFM-UHFFFAOYSA-N	272.329	2.803	0	50	CFAA	
Cc1csc(CN(C)C[C@@H]2COc3ccccc3O2)n1	172451362	GNIMIGUYKXZLAE-GFCCVEGCSA-N	290.388	2.723	0	50	CFAA	
O=S1(=O)CCC(CN[C@H]2CCCC23CCCCC3)CC1	336217518	GHVQEVLQFHRJAR-HNNXBMFYSA-N	299.480	2.904	0	50	CFAA	
CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1O	4524141	APIHWDVSGLZBCE-UITAMQMPSA-N	298.751	2.583	0	50	CFAA	
COc1ccc(CN2CCN(C3CC3)C[C@@H]2C)c(F)c1	2100477140	JBTPLMOEQDAGHE-LBPRGKRZSA-N	278.371	2.503	0	50	CFAA	
Cc1nc(-c2cccc3ncsc23)n([C@@H]2CCOC2)n1	2100483890	YYTGCTHMVLCYMF-SNVBAGLBSA-N	286.360	2.825	0	50	CFAA	
FCC[C@H]1CCCN(C2=NCCN2Cc2ccccc2)C1	2325841197	HZDSXYWROGBDBO-MRXNPFEDSA-N	289.398	2.930	0	50	CFAA	
OCc1cnn(Cc2ccc(-c3cccnc3F)cc2)c1	2325843874	SEZISNOLSHKLOW-UHFFFAOYSA-N	283.306	2.625	0	50	CFAA	
O=C1C[C@@H](Cc2ccccc2)C(=O)N1c1ccc(O)cc1	313351	AJCRDXAKXVCCSA-CYBMUJFWSA-N	281.311	2.514	0	50	CFAA	
CC(=O)[C@@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1	525476	DZNZFKVXGBBLCI-LLVKDONJSA-N	260.289	2.766	0	50	CFAA	biogenic
C[C@@H](CC(=O)Nc1ccccc1C(N)=O)c1ccccc1	859706	XHKDBSDOGRDWJJ-LBPRGKRZSA-N	282.343	2.918	0	50	CFAA	
COc1ccc([C@H](CN)Cc2ccccc2)cc1OC	1301181	BMNOFJQQVWBTHV-HNNXBMFYSA-N	271.360	2.989	0	50	CFAA	
COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1	2465701	HRYLDWKEYKUHNT-UHFFFAOYSA-N	288.303	2.822	0	50	CFAA	
CC(=O)NCCOc1ccccc1Oc1ccccc1	3155954	JAMTYXJVRHZUPJ-UHFFFAOYSA-N	271.316	2.994	0	50	CFAA	
NC(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1	2734779	LEIGNNPPJHMXQJ-UHFFFAOYSA-N	298.342	2.583	0	50	CFAA	
O=C(CN1C(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1	2898342	XZZXOUNMODASMA-UHFFFAOYSA-N	299.713	2.752	0	50	CFAA	
COc1ccc(OCc2ccc3c(n2)NCC3)cc1	2356159856	SWBMEXFHEOMPQE-UHFFFAOYSA-N	256.305	2.637	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCC[C@H]1C(=O)O	4173358	DEHFBAZNHKQZPN-VHSXEESVSA-N	283.274	2.794	0	50	CFAA	
CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	6730841	PIUGNQGIMICSGG-UHFFFAOYSA-N	289.400	2.770	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)Nc1ccc(Cl)cc1	6742695	SAQAOHQCJAKVPX-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
CCCc1nnc2sc(-c3cccc(F)c3)nn12	6745484	ATMKSEVMGRYIMH-UHFFFAOYSA-N	262.313	2.944	0	50	CFAA	
Cc1cccc(OCCN2C(=O)COc3ccccc32)c1	8391897	BQWGVPGGCJSQDB-UHFFFAOYSA-N	283.327	2.799	0	50	CFAA	
COCCNCc1cc(Cl)cc(Cl)c1OC	8469094	KETRWHVYTDQZLB-UHFFFAOYSA-N	264.152	2.738	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1nc2ccccc2s1	100083118	GXTJRDCRVROIFI-WTTBSCSTSA-N	296.351	2.608	0	50	CFAA	
O=C(NCCCN1CCCC1)Nc1ccc(Cl)cc1	9051786	PTXBLCTVHCUHKU-UHFFFAOYSA-N	281.787	2.947	0	50	CFAA	
CCC(=O)Nc1cc(Cl)ccc1N1CCOCC1	9192612	OMUGLSSKQZDSPR-UHFFFAOYSA-N	268.744	2.525	0	50	CFAA	
CN(Cc1ccccc1C(F)(F)F)C(=O)c1ncc[nH]1	67587384	DPVYSVOKDZRQEM-UHFFFAOYSA-N	283.253	2.701	0	50	CFAA	
CC[C@H]1c2nc[nH]c2CCN1Cc1cnn(C)c1C1CC1	67974333	RUGHQWWZCYEJEI-AWEZNQCLSA-N	285.395	2.530	0	50	CFAA	
CCc1ccc(-n2c(CCC(F)(F)F)n[nH]c2=O)cc1	67754343	KPDBMCYKFHFICA-UHFFFAOYSA-N	285.269	2.618	0	50	CFAA	
CO[C@@H]1CCN(C(=O)CO[C@@H]2CCC[C@@H](C)C2)[C@@H](C)C1	252536669	JDBDFAXIRXLVEW-LXTVHRRPSA-N	283.412	2.608	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	252516419	SJUFPSVPUBCCEO-VUABOHJTSA-N	250.386	2.909	0	50	CFAA	
CC(C)(C)OC[C@@H](O)CN1CC[C@@H](c2ccccc2)C1	229203095	LFDIQXNWYYONHD-CVEARBPZSA-N	277.408	2.652	0	50	CFAA	
O=C1C[C@@](O)(C(F)(F)C(F)F)Oc2ccc(Cl)cc21	185420	ZHAAVXXJUDELFM-JTQLQIEISA-N	298.619	2.894	0	50	CFAA	
CCCCN(C)C[C@@H](C)NC(=O)c1ccsc1	253420154	UPQGUYZEGQAZBD-LLVKDONJSA-N	254.399	2.598	0	50	CFAA	
CCOCC(=O)N1CCC(Oc2ccccc2Cl)CC1	77377252	NNFTXSCGIFGOQT-UHFFFAOYSA-N	297.782	2.746	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(F)c1	35123385	AQHILEZPERGZON-QWRGUYRKSA-N	279.311	2.964	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1	71788996	MQTQWJKOXQOZDC-UHFFFAOYSA-N	291.273	2.722	0	50	CFAA	
COC(=O)CCCn1ccnc1[C@H](C)c1ccccc1	71774897	XQLIURVIQWOPQM-CYBMUJFWSA-N	272.348	2.988	0	50	CFAA	
CN(Cc1ccc(CCC(C)(C)O)cc1)CC1(CO)CC1	72411559	MEKVJNNKXITNAF-UHFFFAOYSA-N	291.435	2.594	0	50	CFAA	
N=C(O)[C@@H]1CCC[C@H](C(=O)N2C[C@H](C3CC3)[C@@H]2C2CC2)C1	334068489	FJSWGESZXNXBEA-BARDWOONSA-N	290.407	2.975	0	50	CFAA	
CC[C@H](O)c1cc2n(n1)CCCN(CCC=C(C)C)C2	218923956	IKTHTOYLDVPXKN-INIZCTEOSA-N	277.412	2.889	0	50	CFAA	
O=C(c1cccc(CO)c1)N1CCC[C@H]1c1ccncc1	334316393	OWTHQJUHRIBJLR-INIZCTEOSA-N	282.343	2.551	0	50	CFAA	
C[C@@H](NC(=O)CCCN1CCCCC1)c1nccs1	73451112	PYWMFAGBWATDDT-GFCCVEGCSA-N	281.425	2.586	0	50	CFAA	
CCc1n[nH]c(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)c1C	77406622	JZLAJJTVSYCMMI-GVXVVHGQSA-N	261.369	2.589	0	50	CFAA	
COCCOc1ccc(C(=O)NCc2ccc(C)cc2)cc1	44821649	JIUUJJYPJPOVPR-UHFFFAOYSA-N	299.370	2.950	0	50	CFAA	
CS[C@H]1CCC[C@@H](NC(=O)c2cnn3ccccc23)C1	336558890	QNLFIZOFKMIBCL-NEPJUHHUSA-N	289.404	2.738	0	50	CFAA	
CC(C)N1[C@H]2CC[C@H]1CN(C(=O)Cc1ccsc1)CC2	245436667	DKNYBILKJZCLQQ-GJZGRUSLSA-N	292.448	2.764	0	50	CFAA	
CC1=CCN(C(=O)c2c(C)nn(C(C)C)c2C)CC1	426387047	HFRANFBRVRVNQZ-UHFFFAOYSA-N	261.369	2.873	0	50	CFAA	
NC[C@H]1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C1	178548423	GWCNKJFGYANTAA-YEQXMLPJSA-N	299.201	2.814	0	50	CFAA	
COC(=O)c1cc(C(F)(F)F)cnc1Br	146932571	NKIZLCNZKHZGPS-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
CCc1nc(C)c(Cn2cc(C[C@H](C)SC)nn2)s1	91656691	KUHILPVFJQTXEH-VIFPVBQESA-N	296.465	2.948	0	50	CFAA	
O=C(NCc1cccs1)c1cc(-c2ccc(O)cc2)n[nH]1	95361827	WVYAFSOFGMDIEV-UHFFFAOYSA-N	299.355	2.774	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	239310486	IMHNCSWFDZKIPV-WQAPVAGSSA-N	293.366	2.807	0	50	CFAA	
CC[C@H](CN(C)C)n1cnc2c(C)cc(C)cc2c1=O	584900763	JXXOISLRDXBWFQ-CYBMUJFWSA-N	273.380	2.526	0	50	CFAA	
Cc1nc2ccc(CN[C@H](C)CCn3cccn3)cc2[nH]1	670473361	TZQGJXXCWXKCGS-GFCCVEGCSA-N	283.379	2.636	0	50	CFAA	
COc1ccc(NC(=O)Cn2nc(C)c(Cl)c2C)cc1	16623381	VCAWLAWOQFVDNM-UHFFFAOYSA-N	293.754	2.801	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc(C(=O)O)c(F)c2)c1	85476993	NIODETGWERJTOA-UHFFFAOYSA-N	274.247	2.818	0	50	CFAA	in-vitro
C[C@@H](c1nc(-c2ccc(NC(N)=O)cc2)no1)C1CC1	273634143	AZHIIBSTKVVTIR-MRVPVSSYSA-N	272.308	2.741	0	50	CFAA	
COC1=NC[C@H]2CCC[C@@H](C1)N2C(=O)OC(C)(C)C	1772718186	WZNAPDYTWNZIPC-WDEREUQCSA-N	268.357	2.593	0	50	CFAA	
COc1ccc([C@@H](NCC[C@H]2CCNC2=O)C(C)C)cc1	408523304	IPCMJJSFLQBONE-HOCLYGCPSA-N	290.407	2.508	0	50	CFAA	
Cc1cc([C@@H](C)NC[C@@H]2CCCO[C@H]2c2cc[nH]n2)no1	643926168	ALBPRGGLSHUJPJ-TYNCELHUSA-N	290.367	2.525	0	50	CFAA	
CC[C@@H]1CN(c2ccccc2)CCN1C(=O)c1coc(C)n1	670222480	HWHQDHTXONZODP-CQSZACIVSA-N	299.374	2.724	0	50	CFAA	
Cn1cccc1C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1F	584906880	LVJAZXXJULCKEK-WCQYABFASA-N	276.286	2.589	0	50	CFAA	
COCCCN1CCC[C@@H](Cn2cnc3ccccc32)C1	584908737	CMTBKXMIORAUFR-OAHLLOKOSA-N	287.407	2.785	0	50	CFAA	
N=C(NCc1ccccn1)NC12CC3CC(CC(C3)C1)C2	1615612684	LCDAXJAPIOHXBT-UHFFFAOYSA-N	284.407	2.664	0	50	CFAA	
CCC(=O)Nc1ccc2nc(CN3CCCCC3)[nH]c2c1	1647078818	XZJDZWJOULYWHT-UHFFFAOYSA-N	286.379	2.897	0	50	CFAA	
COc1ccc(/C=C/C(=O)N2CCC[C@@H](C)C2)cc1	475887	XNHZHWXEVBHXJA-UTSBKAFOSA-N	259.349	2.967	0	50	CFAA	
CC(C)=CCCN1CCC2(CC1)C[C@](C)(O)CCO2	1704315477	GIIRHCKXMPFXAO-OAHLLOKOSA-N	267.413	2.739	0	50	CFAA	
Cc1[nH]cnc1CN1CC[C@](C)(O)[C@H](Cc2ccccc2)C1	213072070	QYYUFFYCXSWNIX-AEFFLSMTSA-N	299.418	2.534	0	50	CFAA	
O=C(NCc1nc(C2CC2)cs1)[C@@H]1C[C@H]1C1CC1	126009187	LQRZNOOLGBZAGQ-WDEREUQCSA-N	262.378	2.683	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)N)c1cccc(Cl)c1Cl	237481539	BRZSGBAGWQULMT-SSDOTTSWSA-N	275.179	2.908	0	50	CFAA	
C[C@@H]([C@H](C)c1ccc(Cl)cc1)N(C)C(=O)CCN	237546935	AQIIAAKTMUTEMA-QWRGUYRKSA-N	268.788	2.639	0	50	CFAA	
Cc1ccnc(NC(=O)c2cnc(C3CC3)s2)c1	334289538	KBCVMSUKOWHULI-UHFFFAOYSA-N	259.334	2.976	0	50	CFAA	
Clc1ccc2oc(SC[C@H]3COCCO3)nc2c1	336197308	OZYMOYBMOHWCNC-SECBINFHSA-N	285.752	2.989	0	50	CFAA	
CCC1(NC(=O)c2cnc(C(C)C)s2)CCOCC1	342064944	OOCKFBXITCRMAE-UHFFFAOYSA-N	282.409	2.956	0	50	CFAA	
c1cc(CNc2ccc(-c3nc(C4CC4)no3)cn2)no1	14973997	WKVUHSIDKGYDSH-UHFFFAOYSA-N	283.291	2.609	0	50	CFAA	
Fc1cccc(CN2CCCC[C@H]2c2nc[nH]n2)c1F	121638952	XFEXVLMVUCDOHE-LBPRGKRZSA-N	278.306	2.810	0	50	CFAA	
O=C(N=c1ccc(C2CC2)n[nH]1)N1CC2(CCCCC2)C1	329593671	USCFGHCDFQZMNP-UHFFFAOYSA-N	286.379	2.574	0	50	CFAA	
COc1ncccc1CN1CC[C@H](C(=O)O)c2ccccc21	388549408	VWPUJOIECYJVSX-AWEZNQCLSA-N	298.342	2.669	0	50	CFAA	
CC1CCN(CCCNC(=O)c2ccccc2)CC1	10540208	JGQYZMDXVDMQPE-UHFFFAOYSA-N	260.381	2.538	0	50	CFAA	
CO[C@H](CN1CCC(c2nc[nH]n2)CC1)C1CCCCC1	851806138	JMJUFPYZQAFAHP-OAHLLOKOSA-N	292.427	2.579	0	50	CFAA	
C=CC(=O)N[C@H](c1ccc(C)cc1)c1ccccn1	863971499	VQZOWFZXSKOGCY-MRXNPFEDSA-N	252.317	2.782	0	50	CFAA	
O=C1CCC[C@H](c2cn(CC3C[C@@H]4C[C@H]4C3)nn2)C1	864647333	LVTOHSWKHLDZLA-YNEHKIRRSA-N	259.353	2.551	0	50	CFAA	
CCOC(=O)N1CCN(Cc2cccc(Cl)c2)CC1	19634112	AJZRLDONDJGGOX-UHFFFAOYSA-N	282.771	2.614	0	50	CFAA	
Cc1cc(S(=O)(=O)Nc2nocc2C2CC2)c(C)o1	1875280023	QGKYAXZCYRYRFX-UHFFFAOYSA-N	282.321	2.563	0	50	CFAA	
C=CC(=O)N1CCC(C(=O)Nc2ccc(CC)cc2)CC1	1875365635	IOIDFWABEGWJRT-UHFFFAOYSA-N	286.375	2.612	0	50	CFAA	
CC(C)c1nc(NCc2cnc(C3CC3)s2)n[nH]1	1775987502	KACRLDZMRRODAQ-UHFFFAOYSA-N	263.370	2.874	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)CC2(N)CCC2)CC1	195543540	TZCTWKJXSHNJOA-AWEZNQCLSA-N	252.402	2.687	0	50	CFAA	
Cc1ccc(NC(=O)c2n[nH]c([C@H]3CCCO3)n2)cc1C	2325770750	QHHUWMFUCLBZBU-GFCCVEGCSA-N	286.335	2.525	0	50	CFAA	
Cc1cc(NCc2ccnc3[nH]ccc23)cc(C(N)=O)c1	2325853808	CKRXJMBPNDBZHX-UHFFFAOYSA-N	280.331	2.582	0	50	CFAA	
O=C(Nc1ccccc1)c1ccc2nsnc2c1	51607	BKQVHAYFODNKFR-UHFFFAOYSA-N	255.302	2.944	0	50	CFAA	
Brc1cccc(OCCn2ccnc2)c1	311128	VPVVZQWGTPPHAE-UHFFFAOYSA-N	267.126	2.725	0	50	CFAA	
COc1cc(NC(C)=O)ccc1NC(=O)Cc1ccccc1	477266	OXZDXWQGKIBMAE-UHFFFAOYSA-N	298.342	2.835	0	50	CFAA	
COC(=O)c1ccc(NC(=O)[C@H](OC)c2ccccc2)cc1	611576	RZEDUCZQLAIPPM-OAHLLOKOSA-N	299.326	2.799	0	50	CFAA	
Cc1sc(NC(=O)CCC(=O)O)nc1-c1ccccc1	855169	JTYCTMALSUYMEF-UHFFFAOYSA-N	290.344	2.922	0	50	CFAA	
CCCCNC(=O)c1ccc(SC)cc1OC	2065088	NZSWSIRIYQJKBH-UHFFFAOYSA-N	253.367	2.947	0	50	CFAA	
Cc1ccc(NC[C@@H](O)COc2ccccc2)cc1	3121280	RAOKZCGXGCFFTC-OAHLLOKOSA-N	257.333	2.847	0	50	CFAA	
CCC(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1	4841018	FNEAPTGMOMZHPM-UHFFFAOYSA-N	274.364	2.590	0	50	CFAA	
COc1ccc(NC(=O)[C@H](C)Cn2nc(C)cc2C)cc1	8714377	ZGCNSQKUFHZOKR-LLVKDONJSA-N	287.363	2.783	0	50	CFAA	
Cc1ncccc1C(=O)NCCCOC1CCCCC1	170976502	FPPXPSFQSBNTPY-UHFFFAOYSA-N	276.380	2.859	0	50	CFAA	
Cn1c(-c2nc(-c3ccoc3)no2)cc2ccccc2c1=O	347083935	CFFLSNQGLHQRBP-UHFFFAOYSA-N	293.282	2.849	0	50	CFAA	
c1ccc(CC[C@H]2CN(Cc3ccncc3)CCO2)cc1	20254900	RATLBTUZAOBOCS-SFHVURJKSA-N	282.387	2.915	0	50	CFAA	
CCn1cc(-c2nncn2-c2cccc(C(C)=O)c2)c(C)n1	67790724	BLQATTZQORJZHS-UHFFFAOYSA-N	295.346	2.662	0	50	CFAA	
Cc1cc([C@H]2CC(=O)NCc3nc4ccccn4c32)oc1C	65396042	MONHDSPJHXKIPH-GFCCVEGCSA-N	295.342	2.696	0	50	CFAA	
CO[C@H]1CCC[C@@H]1NC(=O)C(C)(C)C1CCCC1	252481794	CRZVZBRYDXYWLU-STQMWFEESA-N	253.386	2.887	0	50	CFAA	
CCCc1nc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cs1	67804847	KRJPSESNCOCZJI-NTZNESFSSA-N	276.405	2.924	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)c1cccc(O)c1	77457696	CMDPVIRVRNVXEO-AWEZNQCLSA-N	277.364	2.814	0	50	CFAA	
CCc1nc(C)sc1CN1CCOC[C@@H]1CC	77554051	PHCNCAMAXMETDM-NSHDSACASA-N	254.399	2.625	0	50	CFAA	
O=C(NCc1ncc[nH]1)[C@H](c1ccccc1)C1CCCC1	216402098	XSZQWYVSJAXJIF-MRXNPFEDSA-N	283.375	3.000	0	50	CFAA	
C[C@@H](CC(=O)N1CCc2cc(F)ccc21)c1cnn(C)c1	334637063	PSIURCSYHSSZQH-NSHDSACASA-N	287.338	2.642	0	50	CFAA	
COc1cccc(-c2noc(-c3cc(C(C)=O)cn3C)n2)c1	174857223	LGDZGOYVRJBLQS-UHFFFAOYSA-N	297.314	2.953	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)N(C)[C@@H]3CCC[C@H]3O)cc2c1C	286535502	YNUGMDLKIUYMLP-HZPDHXFCSA-N	286.375	2.770	0	50	CFAA	
CC(C)(C)c1noc(CNc2cccc3c2OCCO3)n1	193599185	AUOUCWAQOKVCRC-UHFFFAOYSA-N	289.335	2.750	0	50	CFAA	
C[C@H](c1cccnc1)N(C)C(=O)c1ncc(F)cc1F	192239594	HWWXGCPXVGCISY-SECBINFHSA-N	277.274	2.588	0	50	CFAA	
COCc1ccc([C@@H]2CCCN2Cc2cnns2)o1	290042590	OFHRRWFYEYGILK-LBPRGKRZSA-N	279.365	2.615	0	50	CFAA	
CCn1nc(C)c(NC(=O)N[C@@H](C)c2ccccn2)c1C	179524626	OFVSVVUEXMEWMU-JTQLQIEISA-N	287.367	2.798	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)Nc1ccc2c(c1)nnn2C	426394557	IRDDLWILWUXOOD-ZDUSSCGKSA-N	299.378	2.931	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2n[nH]c3ccccc23)cc1	96151512	MYVDOUXQVCOGNM-UHFFFAOYSA-N	272.329	2.633	0	50	CFAA	
CN(C)[C@H]1CCCN(Cc2cc(C(C)(C)C)[nH]n2)CC1	97831094	HGKKLKALTUHFHG-AWEZNQCLSA-N	278.444	2.623	0	50	CFAA	
Clc1cccc(OCc2nc([C@@H]3CCOC3)no2)c1	96166562	FVTYBNQVYNRKRY-SECBINFHSA-N	280.711	2.806	0	50	CFAA	
CN1CCC[C@H](C(=O)N[C@H]2CCCc3ccccc32)C1	244601736	DRDTZVQFUXXXKQ-HOCLYGCPSA-N	272.392	2.522	0	50	CFAA	
C[C@@H](CNC(=O)c1cc(F)c(F)cc1Cl)n1ccnc1	252503912	VHFNIBQDQFDEDW-QMMMGPOBSA-N	299.708	2.806	0	50	CFAA	
CC[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OC	601013413	VXGLXAICCVIFCH-WDEREUQCSA-N	271.357	2.585	0	50	CFAA	
CC[C@@H](NC(=O)CCCn1cccn1)c1ccc(C)cn1	252488275	IOLZUQADNGZVHV-CQSZACIVSA-N	286.379	2.634	0	50	CFAA	
CC(=O)Nc1nc(CN[C@@H](C)C2CCCC2)cs1	184645420	XDGPSVFYQTVBRZ-VIFPVBQESA-N	267.398	2.770	0	50	CFAA	
COCC1(CNC(=O)CCCc2ccccc2)CCC1	282735849	SWVXFVOZLYGMIY-UHFFFAOYSA-N	275.392	2.942	0	50	CFAA	
CCCn1cc(NC(=O)N[C@@H](C)C2=CCCCC2)nn1	299801719	YIOLYBFTQHMUHG-NSHDSACASA-N	277.372	2.699	0	50	CFAA	
O=C(O)c1cc(Br)cc(OC(F)F)c1	700762694	FBUCSKQVMRMQDG-UHFFFAOYSA-N	267.025	2.749	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ncc(Br)cc1O	49587155	FKSQRZXAISFJAG-UHFFFAOYSA-N	289.129	2.897	0	50	CFAA	in-vitro
CSC1CC(NCCn2c(C)nc3ccccc32)C1	706805644	GRZQMRQFMQSHTH-UHFFFAOYSA-N	275.421	2.828	0	50	CFAA	
Cc1cc(CNC(=O)c2ccc(C(=O)O)o2)ccc1Cl	191617667	FXRYFQIITVTKMB-UHFFFAOYSA-N	293.706	2.870	0	50	CFAA	
Cc1ncc(CN[C@H]2C[C@H](c3ccc(F)cc3)C2)n1C	568272936	DNFBZNBDSYYQME-CTYIDZIISA-N	273.355	2.903	0	50	CFAA	
O=C(N[C@H]1CCc2ccccc2-n2ccnc21)N1CCCC1	664494552	ZOVYDDBXOMEGDW-AWEZNQCLSA-N	296.374	2.665	0	50	CFAA	
CC[C@@H]1CCCCCN1C(=O)NCCc1nnc(C)s1	579783762	DDACPMDHUZWAHL-GFCCVEGCSA-N	296.440	2.753	0	50	CFAA	
Cn1cncc1-c1cc(F)ccc1OC[C@H]1CCCO1	585090031	XHRMYRKFVBINHW-GFCCVEGCSA-N	276.311	2.784	0	50	CFAA	
Cc1nc(C(=O)NC(C)(C)C(=O)c2ccccc2)c(C)o1	585087706	JCSILKNLHIIWND-UHFFFAOYSA-N	286.331	2.683	0	50	CFAA	
C[C@@H](CC(=O)NCCc1cnoc1)Cc1cccc(F)c1	585128198	VNRHSULUKHOVQN-GFCCVEGCSA-N	290.338	2.741	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)N1CCC2(CC1)OCCO2	251115	NNCPQCXIAATXFD-UHFFFAOYSA-N	296.754	2.711	0	50	CFAA	
C[C@H](c1cccnc1)N(C)C(=O)Cc1nc2ccccc2o1	1506403691	DAVFRUZDVZWZBW-GFCCVEGCSA-N	295.342	2.985	0	50	CFAA	
C[C@H]1Cc2cc(-n3ccnc3-c3cncn3C)ccc2O1	1772815854	ZXEBIRUSHWAPQM-NSHDSACASA-N	280.331	2.596	0	50	CFAA	
Cc1ccc(OCCSc2nnc(N)s2)cc1	5746153	KJFZPPQWRADCGQ-UHFFFAOYSA-N	267.379	2.600	0	50	CFAA	
CCCCN1C(=O)[C@@](O)(Cc2ccncc2)c2ccccc21	12420078	UQKVVJGOQRSLOZ-GOSISDBHSA-N	296.370	2.659	0	50	CFAA	
Cc1ccc([C@@H]2CC(=O)c3cn4nc(C)nc4nc3C2)cc1	16624370	YVOUSHZPPLHAIE-ZDUSSCGKSA-N	292.342	2.654	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@H](O)C1	20280852	HWNKSGVMOCONJS-ZIAGYGMSSA-N	277.364	2.772	0	50	CFAA	in-vitro
COc1ccc([C@@H](N)Cc2ccccc2)cc1OC	173910	WAKRXOCPJKLWAS-AWEZNQCLSA-N	257.333	2.946	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1Cc2cccc(F)c2C1	335133510	OTXRVBHEJTXMBX-VIFPVBQESA-N	287.338	2.812	0	50	CFAA	
CCc1nc2c(s1)[C@H](N[C@H]1CCCC[C@H]1O)CCC2	247125694	AOHLEATVMUNFOS-DMDPSCGWSA-N	280.437	2.976	0	50	CFAA	
Cc1ncsc1CN[C@H]1CCCC[C@H]1CCCO	863983388	GMVSSGJBFJNCEH-STQMWFEESA-N	268.426	2.872	0	50	CFAA	
Oc1cc(N2CC[C@H](Nc3ccccc3)C2)c(Cl)nn1	1875269033	CWLRBXDDWSELHP-NSHDSACASA-N	290.754	2.526	0	50	CFAA	
CCOCC[S@](=O)C12CC3CC(CC(C3)C1)C2	1875256645	PIXBJSJTEYWQHU-UJKUZSIRSA-N	256.411	2.740	0	50	CFAA	
COCc1c(Cl)cccc1NC(=O)[C@@H]1CCCN[C@H]1C	885748302	PGJUFYLEUXORLY-WDEREUQCSA-N	296.798	2.813	0	50	CFAA	
NC1(CNC(=O)[C@H]2C[C@H]2c2ccccc2)CCCCC1	170048002	GHETVOZRGONORR-GJZGRUSLSA-N	272.392	2.568	0	50	CFAA	
COc1ccc(-c2noc([C@H]3CCCNCC3)n2)cc1	650225218	HJMBYHKSSGRXPA-LBPRGKRZSA-N	273.336	2.602	0	50	CFAA	
Cc1cc(=O)[nH]c2c1c(O)nn2C1CCCCCC1	1423997	SWJCELSLFBZRFS-UHFFFAOYSA-N	261.325	2.634	0	50	CFAA	
Cc1ccc(-c2nnc([C@H](C)NC[C@@H]3CCCO3)o2)cc1	2325756067	MZPKQQUKQHNCIF-JSGCOSHPSA-N	287.363	2.875	0	50	CFAA	
COc1ncccc1CNCCc1ccc2[nH]ccc2c1	2325825666	YTVZLMAMGHXIMS-UHFFFAOYSA-N	281.359	2.904	0	50	CFAA	
Cc1c[nH]c2nccc(-c3ccnc(N(C)C)c3)c12	2325861491	RMSRUGDEPREDKV-UHFFFAOYSA-N	252.321	2.999	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1	128223	XPEHVECTEMJBFN-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
CCOC(=O)c1c(C)nc2c([C@H]3CCCN3C)cccn12	134533	AVXVXRXGZMJEJY-CYBMUJFWSA-N	287.363	2.586	0	50	CFAA	biogenic
CCN(CC)C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1	236974	HLMFFJLTLCAFPU-OAHLLOKOSA-N	292.398	2.906	0	50	CFAA	
CC[C@@H](C)OC(=O)CSc1nc2ccccc2[nH]1	407629	FUHLUUFSUDNDFQ-SECBINFHSA-N	264.350	2.997	0	50	CFAA	
C[C@H]1CN(C(=S)NCc2ccc(Cl)cc2)C[C@H](C)O1	609503	DSSVHGUYUPYWQF-QWRGUYRKSA-N	298.839	2.824	0	50	CFAA	
CSc1ccccc1NC(=S)NC[C@@H]1CCCO1	611339	XARJJIIBQKSUQK-JTQLQIEISA-N	282.434	2.874	0	50	CFAA	
CCOCCN1CC[C@@H](c2ccccc2)CCC1=O	2356140423	IFPDSGBSYUMIFG-HNNXBMFYSA-N	261.365	2.819	0	50	CFAA	
O=Cc1cccc(OCC(=O)Nc2ccc(F)cc2)c1	2872104	NPMAHQAXKMJJMD-UHFFFAOYSA-N	273.263	2.656	0	50	CFAA	
O=C(O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2	4670187	DHVARIMZVITILK-UHFFFAOYSA-N	290.315	2.818	0	50	CFAA	
COc1cc(C)c(NC(=O)C(=S)N2CCCC2)cc1C	4813683	CEYPKJQEJNQHFO-UHFFFAOYSA-N	292.404	2.674	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)Nc2cccnc2)c1	4933076	APGOHKBWYNIEJB-LBPRGKRZSA-N	256.305	2.796	0	50	CFAA	
Cc1csc(NC(=O)CSc2ccccn2)n1	6391820	GHSRJWQDNONUAV-UHFFFAOYSA-N	265.363	2.577	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@H](C)[C@H]1CCCO1	6700342	MLBUQDAZZYVCRJ-BXUZGUMPSA-N	297.782	2.711	0	50	CFAA	
CCOc1ccc(Cc2nnc(S)s2)cc1	6784036	PJUZJANIFFPCED-UHFFFAOYSA-N	252.364	2.816	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1c(F)cccc1F	55291821	IRXMFPKQOKPSBD-AWEZNQCLSA-N	283.318	2.882	0	50	CFAA	
C[C@@H](O)C[C@@H]1CCCN1c1ncccc1Br	225542162	BAZSYVONXLOCEC-ZJUUUORDSA-N	285.185	2.584	0	50	CFAA	
COc1ccc(CCNCc2ccccc2C(=O)O)cc1	10475207	YIGOTERNSMNABW-UHFFFAOYSA-N	285.343	2.726	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2ccc(C)cc2C)c1	8207908	DRUPAZDJLTWYMS-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
COc1cc(NC(=O)c2cc(C)on2)c(OC)cc1Cl	8750649	IIGKLYKPAAPKFK-UHFFFAOYSA-N	296.710	2.906	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)cc1	100501200	HRUJXLSUPUNTBP-WTTBSCSTSA-N	273.719	2.652	0	50	CFAA	
CNc1nc(-c2ccc(F)cc2)c(CC(=O)O)s1	21948222	JNVHLBNEIVVMIR-UHFFFAOYSA-N	266.297	2.618	0	50	CFAA	
O=C(O)c1ccc2cccc(Br)c2n1	26439141	IESLHWGCIUORPV-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
Cc1ccnn1CCCN1CCC(O)(c2ccccc2)CC1	23153656	OJSBEWAFZNQBFP-UHFFFAOYSA-N	299.418	2.565	0	50	CFAA	
Cc1cnccc1NC(=O)NC[C@H](C)N1CCC(C)CC1	121038138	SLAIMGNACLKHDE-AWEZNQCLSA-N	290.411	2.632	0	50	CFAA	
CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12	33484	CJBGJHJKMOOCQE-UHFFFAOYSA-N	279.317	2.742	0	50	CFAA	
CC(C)n1cc2cc(NC(=O)[C@@H]3CCCCN3)ccc2n1	236799087	YQUBFMYXNOSKJE-HNNXBMFYSA-N	286.379	2.698	0	50	CFAA	
CC[C@H](NC(=O)c1cccc(OC2CCCC2)c1)C(=O)O	237063846	GEVAOJFJCOZJRN-AWEZNQCLSA-N	291.347	2.601	0	50	CFAA	
Cc1cc(Br)cc(C(=O)N[C@]2(C)CCOC2)c1	130076322	MRKRCWFQLDXQMI-CYBMUJFWSA-N	298.180	2.666	0	50	CFAA	
Cn1cncc1CN1CCC[C@@H](c2ccccc2)C1	215465978	JXEUCXMMUYIJED-OAHLLOKOSA-N	255.365	2.800	0	50	CFAA	
Cc1nccnc1N[C@@H]1CCOC[C@H]1OCc1ccccc1	219067668	MFEZLAFIOCXZRM-HZPDHXFCSA-N	299.374	2.571	0	50	CFAA	
Cc1cc(Cl)c(NC(=O)N2CC[C@H](C(=O)O)C2)cc1C	263114039	WAGYGKSNFJJSIL-JTQLQIEISA-N	296.754	2.895	0	50	CFAA	
CCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1	47218846	XGKHJZQIVNPLSM-UHFFFAOYSA-N	271.357	2.888	0	50	CFAA	
CCCN(C(=O)c1ccoc1C1CC1)[C@@H](C)C(=O)OCC	341403451	VTKRHWSXTKEXPR-NSHDSACASA-N	293.363	2.961	0	50	CFAA	
O=C(NCCOCc1ccccc1)NC1CCCCC1	176368651	HTAXOBKZFJPBMK-UHFFFAOYSA-N	276.380	2.835	0	50	CFAA	
CCC[C@@H](NC(=O)c1ccc(F)c(F)c1)c1nccn1C	222958967	RCVXDTOUTBGYQR-CYBMUJFWSA-N	293.317	2.970	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C[C@@H](C(F)(F)F)C1	382699447	NGBSMBNZYWUQCC-JGVFFNPUSA-N	297.273	2.507	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)c1cccc2nccnc12	97413281	ZJQACWAFQGSQPY-UHFFFAOYSA-N	292.342	2.687	0	50	CFAA	
CCCc1nnc(N2CCC([C@@H](O)CC(C)C)CC2)o1	95384473	CTKCLNYWPKYGRO-ZDUSSCGKSA-N	281.400	2.646	0	50	CFAA	
Cc1ccc2cc(CO)c(-c3cncc(N)c3)nc2c1	97636707	ZTVFQYBXSZBFNA-UHFFFAOYSA-N	265.316	2.680	0	50	CFAA	
C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H]1SCCc2sccc21	246843270	MNEKHHXHTXGGPH-GIPNMCIBSA-N	297.445	2.714	0	50	CFAA	
CCOC(=O)Cc1cc(Br)ncc1Cl	263623003	CUHPRVQMBRFZDB-UHFFFAOYSA-N	278.533	2.603	0	50	CFAA	
CNC(=O)Nc1ccc(Br)c2ncccc12	1366154207	DLVGRNPYGSNZQO-UHFFFAOYSA-N	280.125	2.749	0	50	CFAA	
CCCc1ccc(OCCNC(=O)Cc2cccnc2)cc1	823010902	HJFZSVOVEPDPED-UHFFFAOYSA-N	298.386	2.772	0	50	CFAA	
O=c1c2ccncc2ncn1[C@H]1CCc2ccccc2C1	584885967	YUOLYSDWZKCUEL-AWEZNQCLSA-N	277.327	2.522	0	50	CFAA	
C[C@H]1CCC(=O)N1c1ccc(NC(=O)c2cc[nH]c2)cc1	952862691	PPPHFNSTZBGQLD-NSHDSACASA-N	283.331	2.782	0	50	CFAA	
O=C(CC1=CCCCC1)N[C@H]1CCO[C@@H]1c1cccnc1	275362499	JPVUJIKMSVVAFA-DOTOQJQBSA-N	286.375	2.918	0	50	CFAA	
c1cc(C2CCN(c3ncnc4[nH]ccc34)CC2)ccn1	276970161	DPANYJVXJMOCNJ-UHFFFAOYSA-N	279.347	2.737	0	50	CFAA	
OCCNCc1ccc(Sc2ccccc2)cc1	305250808	HTABQAXCDYJUNV-UHFFFAOYSA-N	259.374	2.920	0	50	CFAA	
COC(C)(C)C(=O)N1CCC(c2ccccc2)CC1	170970481	VCZNEMDUHGEMII-UHFFFAOYSA-N	261.365	2.818	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(Cl)s2)C[C@]2(CCOC2)O1	280320154	QHONYGWKIZFQGR-MFKMUULPSA-N	287.812	2.781	0	50	CFAA	
C[C@H]1C[C@H]1NC(=O)c1c[nH]nc1-c1ccc(Cl)s1	189063243	HVSMJZRWDHEOAT-POYBYMJQSA-N	281.768	2.930	0	50	CFAA	
CCc1cc(O)ccc1NC(=O)c1ccc2c(c1)OCCO2	191015143	AXNSBVQNHRLPRY-UHFFFAOYSA-N	299.326	2.978	0	50	CFAA	
CC(C)(NC(=O)c1ccoc1C1CC1)c1ncccn1	585124860	WCLJSMCWQILAKN-UHFFFAOYSA-N	271.320	2.612	0	50	CFAA	
Cn1cnc(/C=C/c2ccc3cc(C(=O)O)ccc3n2)c1	684845443	ZRDXBUIRSDFADN-AATRIKPKSA-N	279.299	2.837	0	50	CFAA	
O=C(NO[C@@H]1CCCCO1)[C@@H]1C[C@@H]1C1CCCCC1	162751684	QYQZJRCSPCILRK-MGPQQGTHSA-N	267.369	2.777	0	50	CFAA	
COc1ccc2occ(C(=O)N3C[C@@H]4[C@@H](CF)[C@@H]4C3)c2c1	1615050159	QYKSWLBHCRJERV-XYYAHUGASA-N	289.306	2.729	0	50	CFAA	
OC1([C@H]2CCCN2Cc2ccc(F)c(Cl)c2)CC1	1772816181	GZKNGWZKJLZXNM-CYBMUJFWSA-N	269.747	2.968	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cc(F)c(F)cc1Cl	464408	QSXNOICAFXCTRQ-SSDOTTSWSA-N	275.682	2.527	0	50	CFAA	
O=C(O)/C(=C\c1ccccc1)NC(=O)c1ccccc1	332672	HHWCUKQKFIVCEZ-SDNWHVSQSA-N	267.284	2.542	0	50	CFAA	
O=C(c1cnc2c(c1)CCCC2)N1C[C@@H]2CCC[C@@H]21	1857683448	ULXARFYUHKPHFK-WFASDCNBSA-N	256.349	2.585	0	50	CFAA	
CCCN(C(=O)c1ccno1)C1Cc2ccccc2C1	1857683922	RBHVLUAZSQOPCN-UHFFFAOYSA-N	270.332	2.694	0	50	CFAA	
COc1cc(Br)c(N)c(Br)c1	401408	JIZVMILRYBKPFN-UHFFFAOYSA-N	280.947	2.802	0	50	CFAA	in-vitro
CCNCC[C@@H]1CCC(=O)N1Cc1ccccc1Cl	12034295	HHZUAGDFJFRFHI-ZDUSSCGKSA-N	280.799	2.831	0	50	CFAA	
Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21	5116719	NTHPAPBPFQJABD-LLVKDONJSA-N	279.343	2.889	0	50	CFAA	world
Cc1cc(C)cc(NC(=O)[C@@H](CC(=O)O)[C@H]2CCCO2)c1	16310087	PSCNFQWWGWDCQU-UONOGXRCSA-N	291.347	2.512	0	50	CFAA	
Cc1c(Cl)cccc1-n1nnc(C(=O)O)c1C1CC1	19813399	DBPIPWOLNANJSM-UHFFFAOYSA-N	277.711	2.805	0	50	CFAA	
CC1CCC(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)CC1	169773429	YTEPYVYTQGPPRG-UHFFFAOYSA-N	272.352	2.713	0	50	CFAA	
CN(C(=S)NC(=O)c1cccs1)c1ccccc1	112236	WLITZBLBCAJIQI-UHFFFAOYSA-N	276.386	2.899	0	50	CFAA	
NC(=O)c1ccc(-c2noc(C3(C(F)F)CCC3)n2)cc1	632022339	HAAIQWQPRLJMKY-UHFFFAOYSA-N	293.273	2.522	0	50	CFAA	
CCc1ccc(CNC(=O)NCc2ccncc2C)cc1	252535994	HKLAKCXOUYVJOQ-UHFFFAOYSA-N	283.375	2.952	0	50	CFAA	
OC[C@@H](N=c1nc(C2CCC2)[nH]o1)c1ccc(Cl)cc1	581112648	GZHWLFRYNNXSAQ-GFCCVEGCSA-N	293.754	2.558	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@@H]2CCO[C@@H]2C(C)C)cn1	162046840	PCMLPNOTEHPCHD-GXTWGEPZSA-N	277.368	2.573	0	50	CFAA	
CN(Cc1cccc(Cl)c1)C(=O)[C@@H]1CC[C@H](C(=O)O)C1	234293032	YYTICSHACSYYEU-NEPJUHHUSA-N	295.766	2.799	0	50	CFAA	
CC(C)(C)c1ccnc(N2CCO[C@@H](c3ccco3)C2)n1	814858985	KVHHIAUKOZQSOJ-CYBMUJFWSA-N	287.363	2.945	0	50	CFAA	
CCn1cc(Cl)cc1C(=O)Nc1ccnnc1C	904253932	FOUHKRDRMRWIDL-UHFFFAOYSA-N	264.716	2.512	0	50	CFAA	
Cc1ccc2c(ccn2CCC(=O)N2CCCC2)c1	1860231203	GAVHMVYFTNHWNM-UHFFFAOYSA-N	256.349	2.962	0	50	CFAA	
Cc1ncoc1CN(C)C(=O)c1c(Cl)n[nH]c1C1CC1	1875319399	ATSDRIHBMOAHJD-UHFFFAOYSA-N	294.742	2.509	0	50	CFAA	
Oc1ccc(Cl)cc1NC(=S)NCc1cccnc1	243359829	LZRSEAHCENFMMQ-UHFFFAOYSA-N	293.779	2.927	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H](Cc3ccccc3)NC2=S)cc1	106722	GDCLIUQWCZOQQF-HNNXBMFYSA-N	296.395	2.827	0	50	CFAA	
CCCc1oc(C(=O)O)cc1CN1CCCCC1	4697984	FNOVRUWNXARPQO-UHFFFAOYSA-N	251.326	2.916	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)c1cccc(CO)c1	113983738	GOQJIYZNPOOWBR-SNVBAGLBSA-N	251.326	2.765	0	50	CFAA	
OC[C@@H]1CCCCN1Cc1ccccc1Br	211735	LYEUTTLOUGQRTB-LBPRGKRZSA-N	284.197	2.796	0	50	CFAA	
S=C(NCCc1ccccc1)Nc1ccccn1	306266	GVKFCKWGWXJWMN-UHFFFAOYSA-N	257.362	2.611	0	50	CFAA	in-vivo
COc1ccc(Cl)cc1C(=O)N1C[C@H](C)O[C@@H](C)C1	455927	GFBFSKAIJZGJMC-UWVGGRQHSA-N	283.755	2.598	0	50	CFAA	
COc1ccccc1OCc1cccc(C(=O)O)c1	465988	ICGYAYVVXSSTEK-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	biogenic
CCNC(=O)CCC(=O)Nc1cc(Cl)ccc1C	2870325	RVHPHQJBAIBSHU-UHFFFAOYSA-N	268.744	2.503	0	50	CFAA	
CCN(CC)CCCNc1c(N)c(=O)oc2ccccc12	2990548	POZKNPXOAPJJHP-UHFFFAOYSA-N	289.379	2.519	0	50	CFAA	
CCCc1c(C)[nH]c2ccc(NC(C)=O)cc2c1=O	3878091	RIIBSOMEXJQUII-UHFFFAOYSA-N	258.321	2.747	0	50	CFAA	biogenic
C[C@@H](CC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1	4590192	GVCWBIIBENEPFL-LBPRGKRZSA-N	282.343	2.918	0	50	CFAA	
CC(C)NC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1	6743275	CBOAEXMJUQAJHV-UHFFFAOYSA-N	299.252	2.894	0	50	CFAA	
CN(C)c1ccccc1-c1nc(Cc2cccnc2)no1	20149062	AKJFKDSERFLLLJ-UHFFFAOYSA-N	280.331	2.788	0	50	CFAA	
C[C@H](Cc1cccc(C(F)(F)F)c1)N1CCOCC1	23280976	KXXBXOMXZIEWMU-LLVKDONJSA-N	273.298	2.969	0	50	CFAA	
CC/C=C/CC(=O)N(Cc1ccccc1)C[C@@H](C)CO	55385640	FPFWWFXFPICEHU-CSPWOOARSA-N	275.392	3.000	0	50	CFAA	
CCOC(=O)C1=C(C)N[C@@]2(C)C[C@H]1c1ccccc1O2	101498484	QMMIVPWPXRYUQF-BLLLJJGKSA-N	273.332	2.709	0	50	CFAA	
CSCC[C@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21	65382735	ZANFDWTXFBVUNS-VIFPVBQESA-N	265.382	2.856	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1occc1C	249333827	PYYOYYPECLXTEJ-XQQFMLRXSA-N	291.347	2.534	0	50	CFAA	
CO[C@H](C(=O)NCCCc1ccccn1)c1ccccc1	178625630	GUBXEQFFITYVFS-INIZCTEOSA-N	284.359	2.518	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@H](c1sccc1C)N(C)C	67934602	HJQINXXIIOTKQW-GFCCVEGCSA-N	292.404	2.991	0	50	CFAA	
c1cc(-c2n[nH]c(=N[C@@H]3CC[C@@H]4CCC[C@H]4C3)s2)no1	329417983	ZOHOPHUAXZFGCG-GARJFASQSA-N	290.392	2.996	0	50	CFAA	
CN(C)C1(CNC(=O)c2[nH]ccc2C2CC2)CCCCC1	457380813	BVYNANIAHDOULE-UHFFFAOYSA-N	289.423	2.886	0	50	CFAA	
CN(Cc1cscn1)Cc1nc2ccc(F)cc2[nH]1	216264223	NJMGEHMLDRQBTJ-UHFFFAOYSA-N	276.340	2.791	0	50	CFAA	
CN(C)CCN(C)C(=O)CCCc1ccc(Cl)cc1	72423734	GHBGTSSCKFMQCS-UHFFFAOYSA-N	282.815	2.683	0	50	CFAA	
O=c1c2cc(Cl)cc(Cl)c2ncn1CC1(O)CCC1	336041777	LNSHASSYBQHLGE-UHFFFAOYSA-N	299.157	2.618	0	50	CFAA	
CCc1nc(C)c(CN2CC[C@H](O)CC(C)(C)C2)o1	336306928	QPTLXUVPOJRTGL-LBPRGKRZSA-N	266.385	2.528	0	50	CFAA	
O=C(NCC(F)F)N1CCC(c2ccccc2)CC1	174383185	FYCZHHAZNGEAAT-UHFFFAOYSA-N	268.307	2.841	0	50	CFAA	
COCc1ccc([C@@H]2CCCN2Cc2csnn2)o1	137081714	CATBNXWDWHRBJR-LBPRGKRZSA-N	279.365	2.615	0	50	CFAA	
CC(=O)c1cccc(C(=O)N(C)CCC[C@@H]2CCCO2)c1	220731991	YMSAAFKNCMWCNV-MRXNPFEDSA-N	289.375	2.920	0	50	CFAA	
CCCc1cc(C(=O)N(C)CC[C@H]2CCCCO2)no1	82138585	BMIJSRPDMRYEOV-GFCCVEGCSA-N	280.368	2.658	0	50	CFAA	
Cc1cc(N)ccc1N1CCN(C(=O)OC(C)(C)C)CC1	41701548	QSSVQUXXRYNJIZ-UHFFFAOYSA-N	291.395	2.634	0	50	CFAA	
OC1CCN(Cc2cc(F)cc(Br)c2)CC1	86657818	SRHSAJQKGUMOIH-UHFFFAOYSA-N	288.160	2.545	0	50	CFAA	
Cc1ccsc1CN(C)C(=O)c1cc(C2CC2)n[nH]1	40516588	CVTOYJZOAQPPPW-UHFFFAOYSA-N	275.377	2.929	0	50	CFAA	
CCOc1ncccc1-c1ccc(OC(C)C)nn1	426544812	NJGOTTGNEWODBQ-UHFFFAOYSA-N	259.309	2.725	0	50	CFAA	
O=C1CCCC(=O)N1Cc1cccc(F)c1C(F)(F)F	95506812	OLPXTDXMAROXIF-UHFFFAOYSA-N	289.228	2.884	0	50	CFAA	
CCCc1nc(C(=O)N(C)[C@@H](C)c2ccncn2)cs1	91987019	FQAPVOAOROWTQJ-JTQLQIEISA-N	290.392	2.719	0	50	CFAA	
Cc1cnc(-c2ccc(-c3ccc(=O)[nH]c3)cc2)nc1	96166091	CFQAXQUFOVHBGI-UHFFFAOYSA-N	263.300	2.807	0	50	CFAA	
CSCCC(=O)N1CCC(c2nccn2C(C)C)CC1	91547115	MEQNNBJMWPZILI-UHFFFAOYSA-N	295.452	2.923	0	50	CFAA	
COc1cc(CCc2nc([C@H]3CCOC3)no2)ccc1C	96159735	BJHXCTWSELFFDL-ZDUSSCGKSA-N	288.347	2.676	0	50	CFAA	
c1ccc(CCCc2nc([C@@H]3CCOC3)no2)cc1	96166952	XEEDNYZZWRLGAD-CYBMUJFWSA-N	258.321	2.749	0	50	CFAA	
CCCc1ccccc1NC(=O)N[C@H](CCC)C(=O)NC	97436912	CUPZLEKSNARNDR-CQSZACIVSA-N	291.395	2.675	0	50	CFAA	
CNc1nc(C)cc(-c2cc(C)cc(OC)c2OC)n1	97729788	BCEDKAAWVQNQIM-UHFFFAOYSA-N	273.336	2.819	0	50	CFAA	
c1ccc([C@@H]2CCCN(CCNc3ccncn3)C2)cc1	92098449	SWKPZZLRKVECGD-MRXNPFEDSA-N	282.391	2.768	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(OC(=O)N2CCCC2)CC1	242691492	CXBSOGPEZDQQKV-UHFFFAOYSA-N	298.383	2.618	0	50	CFAA	
O=C(N[C@@H]1CC=CCC1)N[C@@H]1[C@H]2CCO[C@H]2C12CCCC2	246231461	FVMFOUYPURDWQT-KBUPBQIOSA-N	290.407	2.742	0	50	CFAA	
COc1ccc(NC(=O)OCc2ccccc2)nc1	606241602	CGXPYKQEYQYUBW-UHFFFAOYSA-N	258.277	2.839	0	50	CFAA	
CC(=O)OCCCc1cccc(NC(=O)c2ccccn2)c1	183961696	BHTBSOCHHFPFCV-UHFFFAOYSA-N	298.342	2.830	0	50	CFAA	
Cn1cncc1C(=O)N1CCCC[C@H]1c1cccc(F)c1	299789295	ZOYOUTPFUBXQQW-AWEZNQCLSA-N	287.338	2.927	0	50	CFAA	
COCCNCc1cc2ccc(Cl)cc2nc1N(C)C	299777551	FFFJQKNURJTALO-UHFFFAOYSA-N	293.798	2.690	0	50	CFAA	
COCc1nc2n(n1)CCC[C@@H]2Nc1nc2ccccc2o1	268397574	OTICDFPFIQZMQY-NSHDSACASA-N	299.334	2.513	0	50	CFAA	
Cc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1	16580465	OSRSQCYULHVXTR-UHFFFAOYSA-N	274.408	2.685	0	50	CFAA	
CCc1ccccc1OC1CN(C(=O)[C@@H](C)n2cccc2)C1	952976278	VMINYJOIENLEPF-CQSZACIVSA-N	298.386	2.901	0	50	CFAA	
CCc1noc(C)c1CN1C(=O)c2ccccc2[C@@H](C)C1=O	1473076252	ZMBBRLFHKWABNB-SNVBAGLBSA-N	298.342	2.832	0	50	CFAA	
CC(C)CCn1cc(I)cn1	82730448	QKWYOXFJBPWNKT-UHFFFAOYSA-N	264.110	2.534	0	50	CFAA	in-vitro
CC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(C)n[nH]1	186376438	JPISZQZLFROPRD-CQSZACIVSA-N	269.348	2.695	0	50	CFAA	
C[C@H]1CN(C(=O)CCc2ccc(F)cc2)CCS1	171578320	GIWLKQKJKRBXGB-NSHDSACASA-N	267.369	2.722	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(OCC2CCCC2)CC1	191423120	RCKRJIHSHMZKIG-CQSZACIVSA-N	269.385	2.521	0	50	CFAA	
Nc1cccc(C(=O)Nc2cnn(Cc3ccccc3)c2)c1	193898376	TZDQFVURZSTZHZ-UHFFFAOYSA-N	292.342	2.766	0	50	CFAA	
Cc1cccnc1CN1C[C@@H](C(=O)O)[C@@H](c2ccccc2)C1	566367384	OXXWAIGCECYEQP-HZPDHXFCSA-N	296.370	2.690	0	50	CFAA	
CO[C@H]1CCC[C@H](CC(=O)Nc2cc(C(=O)O)cs2)C1	668283782	XJLQWUMZPQMYFP-ONGXEEELSA-N	297.376	2.980	0	50	CFAA	
CC1(C)[C@H](C(F)(F)F)CCN1C(=O)Nc1cn[nH]c1	584908862	FJVXNKQBFYVAKI-MRVPVSSYSA-N	276.262	2.604	0	50	CFAA	
Cc1ccnc(C(F)(F)F)c1NC(=O)[C@H]1CCCOC1	1615553215	VKDVBUIDNOPQHT-VIFPVBQESA-N	288.269	2.774	0	50	CFAA	
C[C@@H](Nc1nc2cccc(F)c2o1)c1ccn(C)n1	1651136202	LTTKWPPUWCYRBQ-MRVPVSSYSA-N	260.272	2.874	0	50	CFAA	
COc1cc(CN[C@H]2CCCC[C@@H]2OC)cc(OC)c1	293447	LXSLVRZUGUBCSX-HOTGVXAUSA-N	279.380	2.751	0	50	CFAA	
CCCN1CC(=O)N(c2ccccc2Br)C1=O	225558961	RMDSODMEQDFYTR-UHFFFAOYSA-N	297.152	2.628	0	50	CFAA	
COc1nccnc1NCCCCN1CCCCCC1	1529120915	ULEGNKJQMAMIPV-UHFFFAOYSA-N	278.400	2.553	0	50	CFAA	
Cc1cnc(NCc2cc(-c3ccco3)on2)nc1N(C)C	1529172795	IFPBXLSGCQGNQW-UHFFFAOYSA-N	299.334	2.711	0	50	CFAA	
O=C(NCc1cccnc1)c1cccc(Br)c1	299644	KZPDGKMCFHKWAT-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
OCc1cccc(C(F)(F)F)c1Br	116599731	RXILCRCVSXPTRR-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	in-vitro
CC[C@H](O)CN1CCS[C@@H](c2ccccc2)C1	229709241	HFFRCPGMPGSXHK-UONOGXRCSA-N	251.395	2.547	0	50	CFAA	
Cc1cccnc1-c1noc(Cc2cccc(O)c2)n1	19225112	MMEDQJLMYHOROU-UHFFFAOYSA-N	267.288	2.736	0	50	CFAA	
CCCc1ccc([C@H](C)Nc2nnc(CN)o2)cc1	1772711993	JBSZNLNGAOYFFZ-JTQLQIEISA-N	260.341	2.654	0	50	CFAA	
CCCCN(CCCC)Cc1cncnc1C(=O)O	5596415	DNHMZTIKNOILSW-UHFFFAOYSA-N	265.357	2.577	0	50	CFAA	
O=C(O)c1ccccc1Cc1ccccc1C(=O)O	5771961	NKGDIYDBPVBXBW-UHFFFAOYSA-N	256.257	2.674	0	50	CFAA	
CC(=O)c1ccc(N2CCN(Cc3ccncc3)CC2)cc1	12380103	WIXCOZTTYHESGE-UHFFFAOYSA-N	295.386	2.606	0	50	CFAA	
CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1cc(C)on1	13744850	XNKWVGVKEDZFIV-ZDUSSCGKSA-N	290.319	2.788	0	50	CFAA	
Cc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1	19831399	LGBNPOVXZVYISF-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2[C@@H]2C[C@@H]32)cc1	229999339	MPZZRRNQEALMEH-SBOZNWLOSA-N	297.354	2.702	0	50	CFAA	
CCc1onc(C)c1CN1CCCC[C@@H]1c1ncc[nH]1	929842660	ICAUKZMYLBKMIR-CYBMUJFWSA-N	274.368	2.996	0	50	CFAA	
CCOCc1nc(-c2cc(NC)nc3ccccc23)no1	952876798	WYABDCCHGRTZGQ-UHFFFAOYSA-N	284.319	2.863	0	50	CFAA	
Cc1c(Br)cncc1NC(=O)[C@@H]1CCCCO1	722715658	UUUMATPPARYIPZ-NSHDSACASA-N	299.168	2.660	0	50	CFAA	
Cc1nn(C)c(CN[C@@H]2CCc3ccc(O)cc32)c1Cl	895396796	JSJUHQFVZOMYCP-CYBMUJFWSA-N	291.782	2.865	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NNc2ccccc2)c(C)c1	253363	HUXYAMBGRDXQOP-UHFFFAOYSA-N	290.388	2.917	0	50	CFAA	
O=C(Nc1cnn2cccnc12)[C@H]1CC[C@@H]1c1ccccc1	2325818709	SVDQYJNJRHASOR-KGLIPLIRSA-N	292.342	2.862	0	50	CFAA	
O=C(CSc1ncccn1)Nc1ccccc1Cl	234004	DASBNEJYUBJKIQ-UHFFFAOYSA-N	279.752	2.861	0	50	CFAA	
COC[C@@H](C)NCc1ccc(OC)c(Br)c1	275032	XOIGPIHILBZHIL-SECBINFHSA-N	288.185	2.582	0	50	CFAA	
COC(=O)c1ccc(Cn2nc(C(F)(F)F)cc2C)o1	464619	OEPZEFLBTTVFTK-UHFFFAOYSA-N	288.225	2.638	0	50	CFAA	
CCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12	525012	HSQSPJMPCZQXMR-UHFFFAOYSA-N	276.288	2.517	0	50	CFAA	
O=C(Cc1ccccc1F)N1CCN(c2ccccc2)CC1	1055201	CYIBIGNFDIQZDE-UHFFFAOYSA-N	298.361	2.717	0	50	CFAA	
CCOC(=O)c1nc(-c2ccc(Cl)cc2)no1	2552537	DNTKXLXLDDGVOB-UHFFFAOYSA-N	252.657	2.567	0	50	CFAA	
O=C(O)c1ccc(N2CCC(c3ccccc3)=N2)cc1	3901163	LAPVFTFXZOTVLT-UHFFFAOYSA-N	266.300	2.999	0	50	CFAA	
NC(=S)Nc1ccc(SC(F)(F)F)cc1	4245010	UTHOORTVLNOJIT-UHFFFAOYSA-N	252.286	2.954	0	50	CFAA	
O=C(NC1CCCCC1)c1nc(-c2ccc(F)cc2)no1	6744578	OLHGLSHVQKYIIG-UHFFFAOYSA-N	289.310	2.938	0	50	CFAA	
CC(=O)Oc1cccc(NC(=O)c2cccs2)c1	6744797	AAHMAXNEIPHADN-UHFFFAOYSA-N	261.302	2.926	0	50	CFAA	
C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1[C@H]2CCC[C@H]21	246245908	UOXHLUNQMAYEIX-DANNLKNASA-N	273.376	2.828	0	50	CFAA	
c1ccc(CCCNc2ncnc3oncc23)cc1	225502863	BRVQVJSRLPRARP-UHFFFAOYSA-N	254.293	2.663	0	50	CFAA	
NC1CCC(OCc2nc(-c3ccccc3F)no2)CC1	414636973	KYDVJOVQWLIVKX-UHFFFAOYSA-N	291.326	2.662	0	50	CFAA	
COCCN(Cc1sccc1C)Cc1cc(C)nn1C	55155032	LVKFOKBPNSXXKU-UHFFFAOYSA-N	293.436	2.747	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)c1[nH]nc(CC)c1C	55384001	YWAIBNNSJTXMOU-UHFFFAOYSA-N	289.383	2.838	0	50	CFAA	
Cc1cc(CC(=O)Nc2c(C)cnn2[C@H](C)C2CC2)on1	55197307	HZZQYKSIWHXWBO-LLVKDONJSA-N	288.351	2.640	0	50	CFAA	
CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1cccnc1	20482637	NPTQBXVQDRUVQS-MRXNPFEDSA-N	284.359	2.864	0	50	CFAA	
CC(C)C[C@@H](O)C(=O)NCc1ccc2sccc2c1	67688551	OWSWGXJZELPGAC-CYBMUJFWSA-N	277.389	2.925	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)c3oc(C)nc3C)c2)n[nH]1	174710991	VLLYLYSBHTYTHK-UHFFFAOYSA-N	297.318	2.637	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)NC[C@H](O)c2cccnc2)CC1	252513324	YHOZRJXTNBECOW-DZKIICNBSA-N	290.407	2.694	0	50	CFAA	
COc1cc(CC(=O)O)ccc1OCc1ccccc1	135707	AYCIHUSEBJLTBF-UHFFFAOYSA-N	272.300	2.901	0	50	CFAA	biogenic
Cc1n[nH]c(C)c1CCN(C)C[C@@H](C)C(F)(F)F	216462143	VCXVUNPIJGUBGT-MRVPVSSYSA-N	263.307	2.699	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@@H]1CC(=O)O	235743689	KTYMFMOAUPPVEJ-LLVKDONJSA-N	281.739	2.728	0	50	CFAA	
CCn1nccc1CCN1CCS[C@@H]2CCCC[C@H]21	253419817	CXAOHTOHMZDYMS-HUUCEWRRSA-N	279.453	2.806	0	50	CFAA	
Cc1cccc([C@@H]2CC(=O)Nc3c2c(O)nn3C(C)C)c1	72115722	VPRGGNKRIPTLFG-LBPRGKRZSA-N	285.347	2.952	0	50	CFAA	
COc1ccnc(CN2C[C@H]3CC=C(C)C[C@H]3C2)c1OC	72144338	PYXSTDHWZGDYOY-KGLIPLIRSA-N	288.391	2.887	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1O2)Nc1cnc2c(c1)CCCC2	333643795	JHVXJABFQUVRFJ-XNRPHZJLSA-N	286.375	2.857	0	50	CFAA	
C[C@@H](N[C@@H](c1ccc(F)cc1)C1CCC1)C(=O)O	237365579	XBXHBQCLLQPWKJ-NOZJJQNGSA-N	251.301	2.730	0	50	CFAA	
CC1(C)CC[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1	129729081	WIJKZUSSSPEZEX-CYBMUJFWSA-N	257.330	2.545	0	50	CFAA	
CCCOCC(=O)N1C[C@H](c2cccs2)C[C@H]1C	371012427	WTZUGVRPKFBZQY-VXGBXAGGSA-N	267.394	2.879	0	50	CFAA	
NC(=O)c1ccccc1CCOc1ccc(F)cc1	77303307	WNFVHALCZQVMDI-UHFFFAOYSA-N	259.280	2.546	0	50	CFAA	
Cc1cc(C)c2c(c1)CN(C(=O)[C@H]1CCC[C@@H](O)C1)CC2	335207550	XHHFRJMKTWBSGC-GOEBONIOSA-N	287.403	2.739	0	50	CFAA	
COCCN(C)Cc1c[nH]nc1-c1ccc(C)c(C)c1	72418306	IXEUVGRJCXSTCW-UHFFFAOYSA-N	273.380	2.772	0	50	CFAA	
C[C@@H](C(=O)N[C@@H]1CCCOc2ccccc21)c1ccnn1C	335495219	NJJOEAHRXUGYQQ-TZMCWYRMSA-N	299.374	2.554	0	50	CFAA	
C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H](C)C(=O)O	132931998	CHLURAFJPKLJJN-BQBZGAKWSA-N	290.146	2.832	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1COc2ccccc2O1	239619591	BFQFSESGDPWACH-TYNCELHUSA-N	275.348	2.521	0	50	CFAA	
O=C(NCc1cccnc1)[C@@H]1C[C@@]12CCc1ccccc12	174970211	GDUQZSSDAXZISQ-FUHWJXTLSA-N	278.355	2.602	0	50	CFAA	
CC1(C)[C@@H]2CN(C(=O)Nc3cc(Cl)ccn3)C[C@H]21	286612652	BZZLGPMVFOOYBN-NXEZZACHSA-N	265.744	2.855	0	50	CFAA	
O=C(c1cccc(F)c1F)N1CCO[C@H](c2ccco2)C1	176724120	KFLTUUWJCQIFRL-ZDUSSCGKSA-N	293.269	2.772	0	50	CFAA	
CCc1cc(C(=O)N[C@H](C)c2csc(C)n2)ccn1	220215077	HUMCXEFDAIKUSN-SECBINFHSA-N	275.377	2.900	0	50	CFAA	
COc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)nn1C	426410427	FMELDPTVMWWVEQ-GFCCVEGCSA-N	286.379	2.648	0	50	CFAA	
O=C(NCc1cncn1C1CC1)[C@H]1Cc2ccccc2S1	426640353	FKPSPCHFLFNDDC-OAHLLOKOSA-N	299.399	2.551	0	50	CFAA	
Cn1nccc1-c1cccc(-c2n[nH]c(C(F)(F)F)n2)c1	96148755	GFAMHEXELYYHMV-UHFFFAOYSA-N	293.252	2.891	0	50	CFAA	
CC[C@@H](NC(=O)c1cncnc1C)c1cccs1	97730236	PWCXIWXEVYBSAQ-LLVKDONJSA-N	261.350	2.728	0	50	CFAA	
CCc1ccccc1OC1CN(C(=O)[C@@H](C)SC)C1	91587412	HNQNWMVCGJDDLS-LLVKDONJSA-N	279.405	2.590	0	50	CFAA	
Cc1nccnc1CCNCc1ccc(Cl)s1	293133974	SZXCPARXDICUCH-UHFFFAOYSA-N	267.785	2.832	0	50	CFAA	
CN1CCCC[C@H]1CCn1sc2ccccc2c1=O	95367734	NCZJNUUEPTZSLN-LBPRGKRZSA-N	276.405	2.937	0	50	CFAA	
C[Si](C)(C)C1=C([N+](=O)[O-])[C@H]2C[C@H]1[C@@]13O[C@]21[C@H]1C=C[C@H]3C1	257359071	YFBDGYMNGLITOL-BZVNMALBSA-N	289.407	2.758	0	50	CFAA	
Cn1c(C(=O)N2CC=C(c3ccccc3)C2)cnc1Cl	1466364454	SRZKWGMKDIMUQX-UHFFFAOYSA-N	287.750	2.613	0	50	CFAA	
CCC1(CC)CCC(NC(=O)[C@@H]2CCCCC(=O)N2)CC1	408271624	QFMKYWADDIEVRR-AWEZNQCLSA-N	294.439	2.910	0	50	CFAA	
Cc1cnc(CCOC(=O)c2cc3ccccc3n2C)cn1	170595268	QNAIAZDCBMAJOZ-UHFFFAOYSA-N	295.342	2.676	0	50	CFAA	
CC(C)CN1CCN(c2ccnc3ccccc23)[C@@H](C)C1=O	170601062	JKIZSKLDVCMIJU-AWEZNQCLSA-N	297.402	2.928	0	50	CFAA	
N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2Cl)C1	191363922	ULLZZGMDYFTKLL-GMTAPVOTSA-N	296.773	2.532	0	50	CFAA	
C[C@@H](NC(=O)C1(C(=O)O)CCCC1)c1ccc(F)c(F)c1	649240563	KZXQOHLAEVZQKD-SECBINFHSA-N	297.301	2.787	0	50	CFAA	
CN(c1cnccn1)C1CCN(Cc2ccccc2)CC1	663606108	XHQSWCOVOVPWRC-UHFFFAOYSA-N	282.391	2.577	0	50	CFAA	
O=C(c1cccc2c[nH]nc12)N1CC(Cc2ccccc2)C1	679347691	NFEHVQJUCBMZTQ-UHFFFAOYSA-N	291.354	2.878	0	50	CFAA	
COc1ccccc1[C@@H](C)N(C)C(=O)CCSC	1506403018	NJNKCJCHQYGNES-LLVKDONJSA-N	267.394	2.968	0	50	CFAA	
Brc1ccc(O[C@H]2CCCNC2)cc1	14631717	OWGPKBGDUAIXRS-NSHDSACASA-N	256.143	2.580	0	50	CFAA	in-vitro
CCN1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1	5063167	GDXMWNBWIFZDGD-UHFFFAOYSA-N	281.787	2.818	0	50	CFAA	
S=C(NCc1ccccc1)NCc1ccccc1	5933373	LQZPSWMMTICWHD-UHFFFAOYSA-N	256.374	2.851	0	50	CFAA	
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C	5996013	QUSLQENMLDRCTO-YJNKXOJESA-N	277.339	2.565	0	50	CFAA	in-vitro
Cc1cc(C(=O)OC(C)C)c(NC(=O)[C@@H]2CCCO2)s1	13326780	BOBWWKPSYNEPNR-NSHDSACASA-N	297.376	2.739	0	50	CFAA	
CC(=O)NCCc1c(Br)[nH]c2ccccc12	13781225	VWROPIZBUMLVHL-UHFFFAOYSA-N	281.153	2.609	0	50	CFAA	
Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1	19774125	BNTHNHKCFISDNB-UHFFFAOYSA-N	294.398	2.953	0	50	CFAA	
CN(C)/C=C1\N=C(c2ccc(C(C)(C)C)cc2)OC1=O	4575878	WCVMSOFOKQUZQS-RAXLEYEMSA-N	272.348	2.691	0	50	CFAA	
Cc1nsc(N2CCC(NCc3ccccc3)CC2)n1	408524046	XEBAEJSYVPXZLK-UHFFFAOYSA-N	288.420	2.605	0	50	CFAA	
C[C@H](C(=O)O)N(C)CCCc1cc(-c2ccccc2)no1	225449538	DUKRHVYWKTYWMH-GFCCVEGCSA-N	288.347	2.679	0	50	CFAA	
O=C(Nc1cccnc1)[C@H]1[C@H]2c3ccccc3C[C@H]21	623365161	HDNOVOGVAORXBW-QLFBSQMISA-N	250.301	2.606	0	50	CFAA	
CC(C)(c1nc(-c2ccc3nn[nH]c3c2)no1)C(F)F	350528364	NHKKNVHOBZBLRX-UHFFFAOYSA-N	279.250	2.551	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1	253393873	HQVQJLBWVFCUFF-RHSMWYFYSA-N	296.414	2.968	0	50	CFAA	
Cc1cnc(N[C@H]2CC[C@H](C(F)(F)F)N(C)C2)nc1C	583616839	WNZHYTVYYKYYPJ-WDEREUQCSA-N	288.317	2.530	0	50	CFAA	
CCCc1ccc(S(=O)(=O)N(CC)CC)cc1	6698566	GJNKTMQTFPJQPT-UHFFFAOYSA-N	255.383	2.670	0	50	CFAA	
CCn1cc(Cl)c(NCc2cn3ccnc3s2)n1	902647053	ZOBFFMGDLIKHFI-UHFFFAOYSA-N	281.772	2.878	0	50	CFAA	
Cc1nc2cc(-c3cncc(C(=O)O)n3)ccc2s1	1243936334	ZQLFGKIQNQZQBH-UHFFFAOYSA-N	271.301	2.760	0	50	CFAA	
CC(C)c1ccccc1CC(=O)NC1(c2ncc[nH]2)CC1	1875321460	JFSUMAGINBKYLV-UHFFFAOYSA-N	283.375	2.881	0	50	CFAA	
COCc1c(C(=O)N2CC[C@H]3C[C@@H]32)oc2ccccc12	1875312837	CCZCPVKTOQDNOQ-GWCFXTLKSA-N	271.316	2.814	0	50	CFAA	
C[C@@H](N[C@H]1CC[C@@H](O)CC1)c1cc2cnccc2o1	895515352	FCWBOAICPVZHJN-RTXFEEFZSA-N	260.337	2.782	0	50	CFAA	
O=C(NCC(F)(F)F)N1C[C@@H]2CCCCC[C@@H]21	253429242	GVSMBJBNHXXZJJ-IUCAKERBSA-N	250.264	2.523	0	50	CFAA	
COC(=O)CCCCN1C[C@H](c2ccsc2)O[C@H](C)C1	328597181	FHBUVBMGEZCIKM-TZMCWYRMSA-N	297.420	2.853	0	50	CFAA	
Cc1nn(C(=O)c2ccc(F)cc2)c(C)c1Cl	37179	CLUWGCBBTYTHMX-UHFFFAOYSA-N	252.676	2.981	0	50	CFAA	
CN1C(=O)O[C@](C)(CC(C)(C)c2ccccc2)[C@]1(C)O	1430466	FRRWRMYXMRPKQN-CVEARBPZSA-N	277.364	2.904	0	50	CFAA	
c1oc(C2CCC2)nc1-c1nc([C@@H]2CCCO2)n[nH]1	2325770757	XMOYGWCGDDLLPD-JTQLQIEISA-N	260.297	2.579	0	50	CFAA	
O=C(O)Cc1csc2nc(-c3ccccc3)cn12	33969	ZBDXJNSQBIUHPE-UHFFFAOYSA-N	258.302	2.690	0	50	CFAA	
Cc1cc(N2CCCCC2)nc(N2CCCCC2)n1	470274	AZLJOZRXGSUVFN-UHFFFAOYSA-N	260.385	2.766	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)CC(=O)N2	1461149	MAOHROOEWHNMAH-LBPRGKRZSA-N	299.326	2.884	0	50	CFAA	
Cc1nn2c(N)c3c(nc2c1-c1ccccc1)CCC3	3882740	MQFLBQRNEKFWRS-UHFFFAOYSA-N	264.332	2.776	0	50	CFAA	
COc1cccc(C(=O)NCCc2ccc(F)cc2)c1	4590889	CTSZIBGDLGCKPR-UHFFFAOYSA-N	273.307	2.807	0	50	CFAA	biogenic
CC[C@H](NC(=O)c1ccn(CC)n1)c1ccccc1	6741325	JUUDWQVUSOHBFF-ZDUSSCGKSA-N	257.337	2.784	0	50	CFAA	
Nc1ccc2c(NC3CC(c4ccccc4)C3)ncnc2n1	134789317	GYFRDWCCOIKZQC-UHFFFAOYSA-N	291.358	2.965	0	50	CFAA	
Cc1ccc(C)c(NCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1	100454896	SIWXVUMUYRMVTC-OKILXGFUSA-N	286.375	2.848	0	50	CFAA	
CCOc1cc(CN2C[C@@H](C)O[C@H](C)C2)ccc1OC	23114717	SJLAVBCEPGFHJD-CHWSQXEVSA-N	279.380	2.703	0	50	CFAA	
OCCn1ccnc1-c1cccc(-c2ccco2)c1	67689038	JIQXJTBHZSFXPW-UHFFFAOYSA-N	254.289	2.802	0	50	CFAA	
COc1ccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)nn1	67458622	UEBWTIMUTHDRFR-CYBMUJFWSA-N	299.374	2.545	0	50	CFAA	
Cc1ccc(OC2CCN(CCCC(=O)O)CC2)cc1	116994193	OFMCGBOHSKDGEC-UHFFFAOYSA-N	277.364	2.703	0	50	CFAA	
CCOC[C@H](O)CN1CC[C@@H](C)C[C@@H]1c1ccc(C)o1	229351522	VWUDWBMFYYVTBC-BPLDGKMQSA-N	281.396	2.758	0	50	CFAA	
CC(C)Cc1ncc2c(n1)CN(c1cccc([C@H](C)O)n1)C2	67605013	AWGBZKGRIQXSHG-LBPRGKRZSA-N	298.390	2.644	0	50	CFAA	
CCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C	1406509	KRXPEHMOMPCHLF-UHFFFAOYSA-N	262.284	2.805	0	50	CFAA	
Cc1ccc(C(=O)N(C)Cc2cnn(C)c2C)cc1C	2763242	ALPNOXSOIHPGEA-UHFFFAOYSA-N	271.364	2.618	0	50	CFAA	
O=C(CCc1nnc(C2CCCC2)o1)N1CCC12CCC2	329907989	LHTVZYRGFQGLFY-UHFFFAOYSA-N	289.379	2.815	0	50	CFAA	
c1ccc(CNCCc2c[nH]c3ccccc23)nc1	5590121	DPKPMCBKYQFKCM-UHFFFAOYSA-N	251.333	2.895	0	50	CFAA	
C[C@@H]1CCC[C@H](CC(=O)Nc2cccc(-n3cnnn3)c2)C1	355920781	HLBDEJHINLFOQJ-OLZOCXBDSA-N	299.378	2.817	0	50	CFAA	
CC(C)(O)CCN1CC[C@@H](Oc2cccc(Cl)c2)C1	360732216	HVVGVJFZOPITQZ-CQSZACIVSA-N	283.799	2.954	0	50	CFAA	
CCn1ncnc1[C@@H](C)Nc1cc(C(C)C)nc2ccnn12	72171182	URAAWCOYDRJRTE-LLVKDONJSA-N	299.382	2.637	0	50	CFAA	
CCCn1cc(CN(C)CC2(CO)CCCC2)c(C)n1	215009205	PVCRPCDOKZXRRF-UHFFFAOYSA-N	279.428	2.586	0	50	CFAA	
Cc1noc(CCC(=O)N2CC3(CCCC3)[C@H]2C(C)C)n1	333567934	XMUPRLOLKLXWBQ-OAHLLOKOSA-N	291.395	2.738	0	50	CFAA	
CN(CCn1cccn1)Cc1cnc(C2CCCCC2)nc1	215148590	PAQILZMXIVRIEC-UHFFFAOYSA-N	299.422	2.853	0	50	CFAA	
CC1CCN(CCCc2noc([C@H]3CC[C@@H](C)O3)n2)CC1	129337139	XJQXPNCHVRDTNE-ZIAGYGMSSA-N	293.411	2.974	0	50	CFAA	
CCOc1cccc([C@@H](C)Nc2ccnc(C(N)=O)c2)c1	131953982	GDGFMNPMFYIQLB-LLVKDONJSA-N	285.347	2.752	0	50	CFAA	
CC(C)Oc1ccc(NC(=O)c2c(F)cccc2F)nn1	241720889	QTDVAFHNAISBNS-UHFFFAOYSA-N	293.273	2.794	0	50	CFAA	
C[C@H](OCC(F)(F)F)C(=O)N1CCC[C@@H](C)CC1	130444451	GPWHGXNCQLVXIQ-ZJUUUORDSA-N	267.291	2.602	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@H]1c1ccccc1	336255354	YLPUSVIDHMIVCZ-HNNXBMFYSA-N	269.348	2.543	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NCc1cncnc1)CCC2	291657635	DNWOJGWHRHPQHL-MRXNPFEDSA-N	253.349	2.952	0	50	CFAA	
COC(=O)c1ccc2c(c1C(=O)OC)[C@@H]1C=C[C@@H]3C=C[C@H]2[C@@H]31	45027925	RWBIISHJGDYLBK-UZWIWUQPSA-N	296.322	2.813	0	50	CFAA	
CO[C@H](C)c1cccc(-c2nccc(N(C)C)n2)c1	97117530	GBLYHBLOJJUNIE-LLVKDONJSA-N	257.337	2.917	0	50	CFAA	
Cc1nc(Cl)c(C(=O)O)cc1Br	144438719	GCRXOERAOBJTJI-UHFFFAOYSA-N	250.479	2.504	0	50	CFAA	in-vitro
Fc1ccc(C2=CCN(C[C@H]3CCOC3)CC2)cc1	244748655	OLVRCPJMXLVRHN-CYBMUJFWSA-N	261.340	2.951	0	50	CFAA	
CN(Cc1cnccn1)C[C@H]1CCCN1Cc1ccccc1	244874988	XKOYSRXYKWQXKN-GOSISDBHSA-N	296.418	2.573	0	50	CFAA	
Cc1csc(CCN[C@@H](C)CCn2ccnc2C)n1	534582500	ZYLIWHMVMIDDHF-NSHDSACASA-N	278.425	2.567	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)N1CCOCC1	395438	CCDBQBPCQCWJPW-UHFFFAOYSA-N	254.717	2.513	0	50	CFAA	
CCN(Cc1nccn1C)C(=O)Nc1ccc(F)c(C)c1	299759441	RTTAKTNBGNNZTM-UHFFFAOYSA-N	290.342	2.922	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)CCc1ccc2c(c1)OCO2	822699247	IUCPBNUCDPDSMB-ZDUSSCGKSA-N	273.332	2.525	0	50	CFAA	
CN(Cc1n[nH]c2c1CCC2)C(=O)NC1(C(C)(C)C)CC1	827887403	FSUCDBIYBIYMFL-UHFFFAOYSA-N	290.411	2.619	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc2ccccc2n1C	670466913	ZXALSOGOLXRDMZ-WDNDVIMCSA-N	285.391	2.715	0	50	CFAA	
C[C@@H]1CC([C@@H]2CC[C@@H](C(F)(F)F)NC2)C[C@@H](C)N1	757215501	VNWPWQXZILJDAA-BFLSOPEQSA-N	264.335	2.694	0	50	CFAA	
C=CC(=O)Nc1ccc(C)cc1OC[C@H]1CCCO1	1353214427	MNRZSKOBLZGSNN-GFCCVEGCSA-N	261.321	2.677	0	50	CFAA	
COc1cc(C)nc(N2CC3(CCC3)[C@H]2c2cccnc2)n1	1548521428	BPBCZERSYQWSPD-OAHLLOKOSA-N	296.374	2.920	0	50	CFAA	
CCc1noc(C)c1NC(=O)[C@@H]1CCCO[C@@H]1C(C)C	408474568	FTGYAFKQZLTRJY-BXUZGUMPSA-N	280.368	2.935	0	50	CFAA	
CSc1cc(N2CCCO[C@H](C)C2)nc(SC)n1	408523662	MGEJASOPYDSNTK-SECBINFHSA-N	285.438	2.536	0	50	CFAA	
Cn1cc([C@H]2OCCC[C@@H]2NC[C@@H]2CC=CCC2)cn1	275670030	VOJZTMUFLMUZPR-VNQPRFMTSA-N	275.396	2.586	0	50	CFAA	
O=C(N[C@H]1CC[C@H](Cc2ccccc2)C1)C1CCOCC1	187775039	XKHFKQVUXMSQLR-WBVHZDCISA-N	287.403	2.941	0	50	CFAA	
CCOCC(=O)N1CCC[C@@H](c2cc(F)ccc2F)C1	191214019	WXRPMMXWHDUJTH-LLVKDONJSA-N	283.318	2.707	0	50	CFAA	
Cc1csc2c(NCc3nncn3C(C)C)ncnc12	192590102	TWRRGGFVTFDXNL-UHFFFAOYSA-N	288.380	2.784	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)Nc1cccc(OC)n1	667323651	AUHGSGVVIPTSLL-UHFFFAOYSA-N	299.330	2.693	0	50	CFAA	
Cn1nnc2cc(NC(=O)c3ccoc3C3CC3)ccc21	585089679	BLKJJRSQDMWZEB-UHFFFAOYSA-N	282.303	2.691	0	50	CFAA	
C=CC(=O)N1CC=C(c2c[nH]c3ccc(OC)cc23)CC1	585140664	BYPZHENIGADWKU-UHFFFAOYSA-N	282.343	2.978	0	50	CFAA	
CC(=O)N1[C@H](CNC(=O)OC(C)(C)C)CC[C@@H](C)[C@@H]1C	585126346	WYDOGYQBWQZHHR-MDZLAQPJSA-N	284.400	2.547	0	50	CFAA	
CC1(C)CCc2nnc([C@@H]3Cc4ccccc4O3)n2C1	1616037924	HEJXIFPDSJIBNC-ZDUSSCGKSA-N	269.348	2.927	0	50	CFAA	
Cc1cnn(C2CCCC2)c1NC(=O)c1cc[nH]c1	1506417078	KWHHQTOBAOMNJO-UHFFFAOYSA-N	258.325	2.887	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1c(C)cccc1OC	1529190116	FEQFVANFUCPNCL-UHFFFAOYSA-N	273.336	2.781	0	50	CFAA	
O=C(NC1CCCCC1)N1CCN(C2CCCC2)CC1	4401470	BVFBXXYKFJEWTH-UHFFFAOYSA-N	279.428	2.589	0	50	CFAA	
Cc1cc(I)ncc1Br	15021230	CWTODKHZZURTJS-UHFFFAOYSA-N	297.921	2.757	0	50	CFAA	in-vitro
CC[C@H](OC)c1nnc2n1-c1ccc(F)cc1CC2	1772814127	LDKQBRSXXCMLQT-LBPRGKRZSA-N	261.300	2.603	0	50	CFAA	
O=C(O)CSCc1ccccc1Br	5112142	WMTKFENVRDJNHK-UHFFFAOYSA-N	261.140	2.767	0	50	CFAA	
Nc1nnc(Sc2nccc3ccccc23)s1	12360382	GKZRQRIQHBWERS-UHFFFAOYSA-N	260.347	2.820	0	50	CFAA	
C[C@H]1CN(c2ncc(C(F)(F)F)cc2Cl)CCN1	12955446	COHIQGNDIJOLQX-ZETCQYMHSA-N	279.693	2.552	0	50	CFAA	
CN(C)C(=S)NC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	13154774	JSQIBWOMRIOWLQ-ZDELEMRZSA-N	294.464	2.946	0	50	CFAA	
CCC[C@@H](NC(=O)c1ccc[n+]([O-])c1)c1ccccc1	16498287	LVEHESRKQDFZMU-OAHLLOKOSA-N	270.332	2.591	0	50	CFAA	
C/C(Cl)=C/CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	18059948	CBHPBOTXQNCRNL-UFUMDNBCSA-N	274.147	2.647	0	50	CFAA	
COc1ccc(F)c(-c2nccn2[C@@H]2CCN(C)C2)c1	1857732448	QYOQVEWCSSCPNK-LLVKDONJSA-N	275.327	2.574	0	50	CFAA	
COC(=O)c1c(SC[C@@H](C)CC(C)C)nc(=O)[nH]c1C	225570179	FNLFWQLSDQGZSI-VIFPVBQESA-N	298.408	2.639	0	50	CFAA	
CNCC(=O)Nc1ccc(F)cc1-c1ccc(F)cc1	237281959	GOQLCBFQOCYCKZ-UHFFFAOYSA-N	276.286	2.790	0	50	CFAA	
CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccco1	11636961	OIAXSGSUGBVYLF-HNNXBMFYSA-N	289.331	2.762	0	50	CFAA	
Cc1ncsc1CNC(=O)[C@@H]1CCc2ccccc21	336490848	LAMMGMTUEVQLOA-CYBMUJFWSA-N	272.373	2.798	0	50	CFAA	
O=C(Nc1noc2c1CCCC2)[C@H]1CCc2cccnc21	900786927	HDZZAXLOWDHYHG-LBPRGKRZSA-N	283.331	2.617	0	50	CFAA	
CC(C)Cc1nc(-c2cccc[n+]2[O-])n([C@H](C)C(C)C)n1	1875348488	SFUATPGNVNUQSQ-CYBMUJFWSA-N	288.395	2.994	0	50	CFAA	
CCC(=O)Nc1ccc(N[C@H](C)C2(O)CCC2)cc1	1775993436	QPDZUHAHELNSQD-LLVKDONJSA-N	262.353	2.751	0	50	CFAA	
CCCc1nnc(NCc2ccc3c(c2)CCO3)o1	181948914	MPYMFSKFMUHNGF-UHFFFAOYSA-N	259.309	2.569	0	50	CFAA	
O=C(NC[C@H](CC1CC1)C(=O)O)c1ccc(Cl)s1	405439961	DJRKCEPFLMZRIN-QMMMGPOBSA-N	287.768	2.632	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1)c1cccs1	331163	OBQJVYAELQGLJJ-UHFFFAOYSA-N	262.359	2.875	0	50	CFAA	
Cc1ccccc1C[C@@H](CO)CN[C@H](C)Cc1ccccn1	2325763223	WBKVMVKDOBEVGR-IAGOWNOFSA-N	298.430	2.762	0	50	CFAA	
CCCc1n[nH]cc1C(=O)NCc1ccc2cnccc2c1	2325841132	DYIKIFSEWOYJTJ-UHFFFAOYSA-N	294.358	2.840	0	50	CFAA	
Cc1cccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)c1	79474	XIUSLTAJRAKAOY-VXGBXAGGSA-N	264.394	2.801	0	50	CFAA	
CC[C@@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	192648	KUILOHHBEIBAET-CVEARBPZSA-N	273.376	2.818	0	50	CFAA	
O=C(O)c1ccccc1C(=O)Nc1ccccc1F	410319	NCAMTWLAPLDJCF-UHFFFAOYSA-N	259.236	2.776	0	50	CFAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCC1	473310	GABOZXFYSBQJMV-JTQLQIEISA-N	253.729	2.730	0	50	CFAA	
CC(=O)c1cnc2ccc(Br)cc2c1C(=O)O	2390463	ABDYMAVASLQHTA-UHFFFAOYSA-N	294.104	2.898	0	50	CFAA	
COc1cc([C@@H](O)c2ccccc2)cc(OC)c1OC	2534139	OZQAVJFCDIQZHZ-HNNXBMFYSA-N	274.316	2.794	0	50	CFAA	
OCCNCCCCOc1ccc2ccccc2c1	2903610	LLULTJXPMWUQQQ-UHFFFAOYSA-N	259.349	2.581	0	50	CFAA	
CN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1	4943673	GEBGYDYPMRAKHA-UHFFFAOYSA-N	283.287	2.602	0	50	CFAA	
CCOC[C@H](O)CNc1cc(C)c2cc(C)ccc2n1	55108959	YKKOSVISHTXQCK-CYBMUJFWSA-N	274.364	2.661	0	50	CFAA	
C[C@@H](c1ccc(F)c(Cl)c1)N1CC[C@@H](C(=O)O)C1	226445888	OEQXROPJRFRUBA-WCBMZHEXSA-N	271.719	2.947	0	50	CFAA	
CCOC(=O)c1cnc(N2CCc3ccccc3C2)nc1C	9225523	FOZIEEPSVMTKMQ-UHFFFAOYSA-N	297.358	2.524	0	50	CFAA	
ClC1=CC[C@H]2CN(CCN3CCCCC3)C[C@H]2C1	22045118	VBAVWASTSFNHBO-UONOGXRCSA-N	268.832	2.937	0	50	CFAA	
O=C(Cc1nc2ccccc2nc1O)c1ccc(F)cc1	100721586	VOBCATVUSLTCHV-UHFFFAOYSA-N	282.274	2.900	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@@H]1CCc2ccccc21	248116703	IWAAEBDXSPBRLY-KZNAEPCWSA-N	298.430	2.802	0	50	CFAA	
Cc1ccc2oc(C(=O)N(C)CCn3cccn3)cc2c1	65423443	XLXBKXVZXUERNQ-UHFFFAOYSA-N	283.331	2.710	0	50	CFAA	
CN1CC[C@@H](NC(=O)C(C)(C)C(F)F)[C@H]1c1ccccc1	350670892	UZODWFXRQJPZBJ-CHWSQXEVSA-N	296.361	2.839	0	50	CFAA	
Cc1nc(CNC(=O)CSc2ccccc2)cs1	20780605	COZIFYUMRNKYOS-UHFFFAOYSA-N	278.402	2.860	0	50	CFAA	
COc1ncc(-c2ccc(-c3ccn[nH]3)cc2)c(OC)n1	67983278	NPATXAKCKGVULV-UHFFFAOYSA-N	282.303	2.551	0	50	CFAA	
CC[C@]1(C)OC(=O)N(Nc2ccc(C)cc2)[C@@]1(C)O	1426344	URQNKDOTXOSCMR-KBPBESRZSA-N	264.325	2.651	0	50	CFAA	
Cc1ccc(SCC(=O)NCc2ccncc2)cc1	38139265	GDEOXZCBSPZBEP-UHFFFAOYSA-N	272.373	2.799	0	50	CFAA	
CCCCNC(=O)NC(C(F)(F)F)C(F)(F)F	4006812	SDGJNHIOFMVIEO-UHFFFAOYSA-N	266.185	2.579	0	50	CFAA	biogenic
CS[C@H](C)CCN(Cc1nccn1C)C1CC1	215761258	QSXFARHKAQWPKU-LLVKDONJSA-N	253.415	2.526	0	50	CFAA	
Cc1cc(C)n(Cc2nc(-c3ccc4c(c3)CCO4)no2)n1	154911511	HWNCLWJTHOYDQM-UHFFFAOYSA-N	296.330	2.533	0	50	CFAA	
CN1CCCC[C@@H](c2cc(O)ccc2Br)C1=O	71772935	XHJJXVZHLYTWJY-JTQLQIEISA-N	298.180	2.881	0	50	CFAA	
CCSc1ncc(CN(C)C[C@H]2CCCCO2)cn1	215972507	VRTRFCORLDNKHT-CYBMUJFWSA-N	281.425	2.590	0	50	CFAA	
CCOc1cccc(C(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)c1	174106824	WQNBJVSHXOFGPE-ZIAGYGMSSA-N	259.349	2.813	0	50	CFAA	
Cc1csc2ncnc(N=c3cc4n([nH]3)CCCC4)c12	334044521	PPCCINUFYJOIQG-UHFFFAOYSA-N	285.376	2.698	0	50	CFAA	
CC[C@@H](C(=O)OC(C)(C)C)N1CCC(c2cnc[nH]2)CC1	373813843	YAHPFIUXNNITGI-AWEZNQCLSA-N	293.411	2.709	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NO[C@@H]1CCCCO1	242305051	YUIIPUCAVDCOOM-XJFOESAGSA-N	282.384	2.807	0	50	CFAA	
Cc1cc(CCCCOCc2ccccc2)nc(N)n1	82137022	OMNVPGTUXGNGAM-UHFFFAOYSA-N	271.364	2.907	0	50	CFAA	
C[C@@]1(C(=O)N2CCC(c3cc[nH]n3)CC2)C[C@@H]2C[C@@H]2C1	336495616	WHXRVPGCHMPJBF-VIKVFOODSA-N	273.380	2.552	0	50	CFAA	
CC[C@@H](CO)Nc1c2ccccc2nc2c1c(C)nn2C	43191571	JOVDBQGVUMKMQR-NSHDSACASA-N	284.363	2.613	0	50	CFAA	
O=C(NC1CCOCC1)c1ccc(-c2ccccc2O)cc1	426538027	BZLWOCZKJZJKDC-UHFFFAOYSA-N	297.354	2.968	0	50	CFAA	
Cc1nn(C)cc1-c1ccnc(N(C)Cc2cccs2)n1	48212335	FRNVNPGDFCPINC-UHFFFAOYSA-N	299.403	2.883	0	50	CFAA	
Cc1ccccc1C1(C(=O)NCc2ccnn2C)CCCC1	290847010	ZRCSNDGSHFZVIG-UHFFFAOYSA-N	297.402	2.857	0	50	CFAA	
Cc1cccc([C@@H](C(=O)O)N(C)Cc2ccon2)c1C	95374910	WRWWMWWQMWHBHS-AWEZNQCLSA-N	274.320	2.549	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(Cc2ccc(Cl)o2)C1	335190435	DSCQDBSJQINNRY-JTQLQIEISA-N	257.761	2.916	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H]1CCOC1(C)C	293609471	GNUVAPOEVFHUIL-OAHLLOKOSA-N	273.380	2.502	0	50	CFAA	
CN(Cc1cc2ccccc2s1)C(=O)[C@H]1CCOC1	97729537	ORJINSPZEBJQQE-LBPRGKRZSA-N	275.373	2.896	0	50	CFAA	
COc1cccc(C[C@@H]2COc3c(cccc3OC)C2)n1	95527457	MFTAFEPKGOUMBV-GFCCVEGCSA-N	285.343	2.893	0	50	CFAA	
CC[C@H](NC(=O)c1cc(Cl)cn1C)c1cccnc1	534589959	MPUXZWBSDRVVSM-LBPRGKRZSA-N	277.755	2.955	0	50	CFAA	
C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]1(O)C(F)(F)F	261507154	FZLCNFZIWRHNEN-CABZTGNLSA-N	297.317	2.947	0	50	CFAA	
O=C(c1ccoc1)N1CCCN(Cc2ccsc2)CC1	371412949	ZIUWVDXMJSXPTK-UHFFFAOYSA-N	290.388	2.689	0	50	CFAA	
CSc1nc(N)cc(N[C@H](C)Cc2ncccc2C)n1	824952206	LYIBPAMKLWQSGW-SNVBAGLBSA-N	289.408	2.527	0	50	CFAA	
Cc1ccc(N2CCN(C(=O)C3CC=CC3)[C@H](C)C2)cc1	584893398	VSWBDOWFUIMBJK-OAHLLOKOSA-N	284.403	2.998	0	50	CFAA	
CCCOc1ccc(CN2CCOC(C)(C)C2)cc1CO	670455806	IIWZWUQCMGHALZ-UHFFFAOYSA-N	293.407	2.579	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC12CCNCC2	685944713	UZSWPXDPTFMZPU-LBPRGKRZSA-N	268.401	2.632	0	50	CFAA	
CC(C)[C@@H]1C[C@@H](N2CCCC2)CN1C(=O)[C@@H](C)C1CC1	1412784557	HNWJGSDQYYCJKC-IMJJTQAJSA-N	278.440	2.754	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CC[C@@H](c3cnccn3)C2)c1	1362984799	PLAJHZYWZSQPNU-CQSZACIVSA-N	281.359	2.723	0	50	CFAA	
CC[C@@H]1C=CCN1S(=O)(=O)c1c(C)cccc1Cl	952964951	DWNWASHIRILBLP-LLVKDONJSA-N	285.796	2.988	0	50	CFAA	
CCCCO[C@@H]1C[C@H](N(C)C(=O)c2c[nH]c(C)n2)C1(C)C	267874663	RAWPNKMBAQFKNO-UONOGXRCSA-N	293.411	2.774	0	50	CFAA	
C[C@H]1C[C@H]1CNC(=O)NC[C@H]1CCO[C@@H]1c1ccccc1	408474336	QLBWGVGVJCWUDX-DRPJVOAASA-N	288.391	2.719	0	50	CFAA	
CN(C)c1[nH]c(=O)c2ccccc2c1C(=O)c1ccccc1	170621313	LKZMPKVQHVRBLW-UHFFFAOYSA-N	292.338	2.825	0	50	CFAA	
C[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H]1CC=CCC1	408513870	FLNOPHJROPHABA-OLZOCXBDSA-N	296.411	2.762	0	50	CFAA	
Cc1cc(C)cc(CC(=O)N[C@@H](C)c2cnccn2)c1	636151972	CXCYWVXABJVIPO-ZDUSSCGKSA-N	269.348	2.513	0	50	CFAA	
C[C@@H](SCc1ccccc1Cl)C(=O)N1CCNC1=O	188495641	XPZQNSPTJKCNHX-SECBINFHSA-N	298.795	2.514	0	50	CFAA	
Cc1c[nH]nc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1	643323753	KBJIJGRVFIGRDS-UHFFFAOYSA-N	295.346	2.773	0	50	CFAA	
C[C@@H]1[C@@H](C(F)(F)F)CCN1c1ncccc1C(=O)O	647454656	XRBGRQBEAUKXPP-APPZFPTMSA-N	274.242	2.557	0	50	CFAA	
C=CC(=O)N[C@H]1C[C@@H](OCc2ccccc2)C1(C)C	585140678	FDFOURZZYKYIQY-UONOGXRCSA-N	259.349	2.673	0	50	CFAA	
COc1ccccc1/C=C/CN[C@H]1CCCC12OCCO2	585118199	GMQLBMIQHBEWLW-YERXGYGTSA-N	289.375	2.594	0	50	CFAA	
Cc1ccccc1CN1CCN(C(=O)[C@@H](F)C(C)C)CC1	784298657	MRAXILNGQAPKCG-INIZCTEOSA-N	292.398	2.633	0	50	CFAA	
Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1	282850	UEVHPZCCBWEPEN-SOFGYWHQSA-N	282.299	2.771	0	50	CFAA	
Cc1ccc(OC2CN(c3ncnc4[nH]ccc34)C2)cc1	1529112230	GXJKHWQBWJJLJR-UHFFFAOYSA-N	280.331	2.534	0	50	CFAA	
O=C(NC(=O)c1ccccc1)Nc1ccccc1F	4838969	ZKSVWTCPXBYWPN-UHFFFAOYSA-N	258.252	2.788	0	50	CFAA	
CCOP(=O)(OCC)Oc1ccc([S@@](C)=O)cc1	4963964	GNTVZNNILZKEIB-SFHVURJKSA-N	292.293	2.984	0	50	CFAA	in-vitro
CCCc1cc(CN(C)Cc2ccn3nccc3c2)n[nH]1	1775983764	AUYMCURSJBNFOM-UHFFFAOYSA-N	283.379	2.642	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(F)cc2)C1	13646383	SYZIZDJYIQBFPP-OKILXGFUSA-N	292.398	2.924	0	50	CFAA	
O=C(NCc1ccncc1)c1ccc(CN2CCCC2)cc1	13679010	DECMINVBFQCSII-UHFFFAOYSA-N	295.386	2.607	0	50	CFAA	
C[Sn](C)(C)c1ccc2cnccc2c1	169996701	CGTGVSBVWWZIDT-UHFFFAOYSA-N	291.970	2.780	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1OC	1857673999	WRCLSTDAUXMUSS-UAGQMJEPSA-N	293.382	2.960	0	50	CFAA	
CCCO[C@@H]1CC[C@H](c2nc(C)nn2C(C)(C)C)C[C@H]1N	1857712316	IQEVRLMPSIKJBI-BFHYXJOUSA-N	294.443	2.732	0	50	CFAA	
COc1nc2ccccc2cc1-c1cncc2nccn12	1875241630	DAQWQZRZVHQQMN-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(F)c1	2585850	IQPQPXUDXQDVMK-LLVKDONJSA-N	283.299	2.866	0	50	CFAA	in-vitro
Cc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)c(Cl)cc1F	156241287	HEOOCKGNQHMBRO-QWRGUYRKSA-N	298.789	2.987	0	50	CFAA	
CC(C)c1cc(N(C)C[C@H](C)C(=O)O)nc(C(C)C)n1	263569195	ZCSHAFXKRDVUTB-NSHDSACASA-N	279.384	2.880	0	50	CFAA	
CN(C(=O)Cc1coc(-c2cccs2)n1)C1CC1	264270066	AWSCWQLQBNGRRQ-UHFFFAOYSA-N	262.334	2.566	0	50	CFAA	
O=C(OCc1ccccc1Cl)c1cnnn1C1CC1	1875294347	FPCZXDVCKVHRCV-UHFFFAOYSA-N	277.711	2.623	0	50	CFAA	
CCOCc1nc([C@@H](C)c2ccc3c(c2)OCCO3)no1	1875286315	PXJXRSRPPUOGKE-JTQLQIEISA-N	290.319	2.529	0	50	CFAA	
Cc1ccc([C@H]2C[C@@H]2NC(=O)CCCC(=O)O)cc1C	1875365256	UWPRQWVUWCMJMR-KGLIPLIRSA-N	275.348	2.530	0	50	CFAA	
CCc1ccccc1CN(C=O)C1CCN(CC)CC1	1875325284	KYAZKCLNQXTIOO-UHFFFAOYSA-N	274.408	2.692	0	50	CFAA	
C[C@@H](O)CCn1cc(-c2ccc(Cl)cc2F)nn1	881315260	AGIHUBMUWCHSAJ-MRVPVSSYSA-N	269.707	2.509	0	50	CFAA	
CNCc1nnc(N2CCC[C@H](C3CCCCC3)C2)o1	708267880	QJJZXROENIJOIP-ZDUSSCGKSA-N	278.400	2.586	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)[C@H](N)C3CCC3)cc2)c1C	2325795747	WKXQOSLBWSZSSJ-MRXNPFEDSA-N	298.390	2.555	0	50	CFAA	
O=C(COc1ccccc1Br)NC1CCCC1	141165	WPBAJCQPMUCXLP-UHFFFAOYSA-N	298.180	2.887	0	50	CFAA	
CC1=C[C@H](C)[C@H](COC(=O)CN2CCCC2)[C@@H](C)C1	171958	DUHAEGVEICDSOU-KKUMJFAQSA-N	265.397	2.864	0	50	CFAA	
COc1ccc([C@@H](O)c2nc3ccccc3n2C)cc1OC	305275	LLUOUTWLHFLNOW-MRXNPFEDSA-N	298.342	2.672	0	50	CFAA	
CC(C)N1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O	620216	AMCZIBCHGUEDJV-VIFPVBQESA-N	298.745	2.675	0	50	CFAA	
CCOC(=O)N1CCC(NCCc2ccc(F)cc2)CC1	757681	YTYPVNABDGIZQA-UHFFFAOYSA-N	294.370	2.579	0	50	CFAA	
Cc1nc(N2CCN[C@@H](c3ccccc3)C2)nc(C)c1C	2356145546	POSJXRAKQUNULI-MRXNPFEDSA-N	282.391	2.553	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1	2729459	MLPFDTLCMOBABK-KBPBESRZSA-N	289.331	2.719	0	50	CFAA	
CCOCCCNC(=O)c1ccccc1Br	2818905	RORLCXPGSVWROA-UHFFFAOYSA-N	286.169	2.606	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1cc(F)ccc1F	3533518	SUNMXTMEIJRCFA-UHFFFAOYSA-N	252.220	2.822	0	50	CFAA	
CN(Cc1ccccc1)C(=O)COc1ccc(F)cc1	4664814	SONXENCVEZGSAK-UHFFFAOYSA-N	273.307	2.863	0	50	CFAA	
CC(C)(C)CC(=O)NCc1nc(-c2ccccc2)no1	4837819	JDXRDJHNKXNWQU-UHFFFAOYSA-N	273.336	2.789	0	50	CFAA	
COC[C@@H](C)NCc1ccc(OC)c2ccccc12	4838068	HZARHADGQPNARO-GFCCVEGCSA-N	259.349	2.973	0	50	CFAA	
CCNc1c(NC(=O)NC(C)C)c(=O)oc2ccccc12	6743757	ASQNLNKIGYYARS-UHFFFAOYSA-N	289.335	2.755	0	50	CFAA	
COCCN[C@H](C)c1sc(-c2cccnc2)nc1C	225479012	LSGYGSZUBINOPW-SNVBAGLBSA-N	277.393	2.811	0	50	CFAA	
CCCc1nc(C)cc(N(C)Cc2c(C)nn(C)c2C)n1	65375423	DPHVYNXQACBLSD-UHFFFAOYSA-N	287.411	2.724	0	50	CFAA	
c1cnc(C2CC2)c(-c2noc([C@@H]3CCCO3)n2)c1	252536396	ILOLGCQUKYSHNE-NSHDSACASA-N	257.293	2.861	0	50	CFAA	
CC[C@H](CO)n1cnc2sc3c(c2c1=O)CC[C@H](C)C3	32529776	ZRIIPKOXNPNTCH-VHSXEESVSA-N	292.404	2.526	0	50	CFAA	
Cn1nccc1[C@@H]1CCCN(Cc2ccc3c[nH]nc3c2)C1	367467301	LWABXJSTBXPJHR-OAHLLOKOSA-N	295.390	2.676	0	50	CFAA	
CC(C)OC(=O)CCN1CCC[C@@H]1c1ccncc1	125537618	HXVDMPFLQQVXAF-CQSZACIVSA-N	262.353	2.560	0	50	CFAA	
CN1CC(=O)N([C@H](c2cccnc2)C2CCCCC2)C1=O	368405470	ZDQIMDGBSWALTA-HNNXBMFYSA-N	287.363	2.597	0	50	CFAA	
Cc1ccc2oc(-c3noc([C@H]4CN(C)CCO4)n3)cc2c1	333477472	BPRZWLRYMPKJTP-CQSZACIVSA-N	299.330	2.794	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2coc(-c3ccccc3)n2)[C@@H]1CN	237453533	ZFMYGKKTHCHRJR-IUODEOHRSA-N	299.374	2.541	0	50	CFAA	
CCn1ccnc1CN(C)Cc1ccc(F)c(OC)c1	215508063	ZLZNWMBJUUQIMH-UHFFFAOYSA-N	277.343	2.683	0	50	CFAA	
CCn1cc(-c2nc(-c3ccc(F)cc3F)no2)cn1	340745548	RZFHJRBPPOTBTR-UHFFFAOYSA-N	276.246	2.898	0	50	CFAA	
CC1CCN(CCCc2noc([C@@H]3CC[C@H](C)O3)n2)CC1	129336473	XJQXPNCHVRDTNE-KBPBESRZSA-N	293.411	2.974	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NCc1cccc(F)c1	72115621	DXPOXAQVPRBCTL-GFCCVEGCSA-N	273.307	2.909	0	50	CFAA	
C[C@]12CCN(C(=O)c3snnc3C3CC3)C[C@H]1C2(F)F	335950824	FZLCVGOPLFSXMA-PELKAZGASA-N	299.346	2.533	0	50	CFAA	
O=C(c1ccncc1Cl)N1CCC2(CCOCC2)CC1	284493361	NCHDEMBHYOVFBD-UHFFFAOYSA-N	294.782	2.768	0	50	CFAA	
CC(C)n1ccc(C(=O)NCc2cc3ccccc3[nH]2)n1	264971083	GWGKQMJQQYLWFH-UHFFFAOYSA-N	282.347	2.875	0	50	CFAA	
COc1ncc(CNCCc2ccc(F)cc2)s1	45205433	NWABQYMFQUATBN-UHFFFAOYSA-N	266.341	2.623	0	50	CFAA	
CCOC(=O)c1oc(NC(=O)OC(C)(C)C)nc1C	221526533	AXZNQVHKBVBBHR-UHFFFAOYSA-N	270.285	2.507	0	50	CFAA	
COCCCCCC(=O)N1CC(Oc2ccc(C)cc2)C1	221431519	NJGLNUDWMVEBOE-UHFFFAOYSA-N	291.391	2.791	0	50	CFAA	
O=C(NCCCc1ncc[nH]1)c1ccc2c(c1)CCCC2	141246499	GRAMNXGLPHRDMH-UHFFFAOYSA-N	283.375	2.651	0	50	CFAA	
CCCCCSc1nnc(C2CCNCC2)n1C	426662051	DVKOTQHAIRSLFD-UHFFFAOYSA-N	268.430	2.564	0	50	CFAA	
COc1cc(-c2ncnc(C)c2C)cc(OC)c1OC	97475570	ZHUPDMSJQDNRDN-UHFFFAOYSA-N	274.320	2.786	0	50	CFAA	
COc1cc(C)sc1C(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1	91664615	MVHAWFPNOPYHKU-MEBBXXQBSA-N	297.420	2.544	0	50	CFAA	
CC(=O)Nc1cccnc1NC(=O)CC1=CCCCC1	184498399	DLHIOPWTVXZDGU-UHFFFAOYSA-N	273.336	2.869	0	50	CFAA	
Oc1cccc(CN2CCO[C@@H](Cc3ccccc3)C2)c1	181921486	YQRZKNPQIRRRCS-SFHVURJKSA-N	283.371	2.836	0	50	CFAA	
CC[C@@H](NC(=O)Cn1ccc2ccccc21)c1ccnn1C	244734640	NJJJRGLQKPHABF-CQSZACIVSA-N	296.374	2.642	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)C2CCC2)CC1	255188697	KYKYIAKUYFISKL-JOCQHMNTSA-N	296.411	2.739	0	50	CFAA	
Cc1ccc(C[n+]2cnn(Cc3cccc(C)c3)c2)cc1	252484446	FWLGMSWNKCOGTH-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
O=C([C@@H]1CC[C@H]2CCCC[C@@H]2C1)N1CC2(CCCO2)C1	628789246	ZSCQSHAFMSSHON-RBSFLKMASA-N	277.408	2.984	0	50	CFAA	
C[C@@H](C(=O)O)n1cc(-c2cnc3ccccc3c2)cn1	534644808	XIJCIHFDEFLTAS-JTQLQIEISA-N	267.288	2.744	0	50	CFAA	
Cc1cccc(N2CCN(Cc3nc(C)c(C)[nH]3)CC2)c1C	299785037	IMZOXESSMGMBSX-UHFFFAOYSA-N	298.434	2.966	0	50	CFAA	
CCCN(Cc1ccccc1F)C(=O)[C@@H](O)C(C)C	643933189	BXQCCKXVUPFOMA-AWEZNQCLSA-N	267.344	2.581	0	50	CFAA	
CC[C@H](NC(=O)c1cncc(F)c1)c1ccc(C)cn1	584893856	JRMMPQJWBAWNEX-ZDUSSCGKSA-N	273.311	2.805	0	50	CFAA	
CCN1CCC(N[C@H](c2ccccc2)c2nccn2C)CC1	670451551	TUKBNACKEIGIBY-QGZVFWFLSA-N	298.434	2.583	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(Cl)cn1)c1ncc(C)[nH]1	670452553	GXUOEEVRENSMKD-SNVBAGLBSA-N	278.743	2.648	0	50	CFAA	
Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1	15869255	APLXVJHLEMHMFF-UHFFFAOYSA-N	283.356	2.798	0	50	CFAA	
CC(C)=CCN1CCC[C@@H](CNC(=O)c2ccoc2)C1	952961909	OUOPFMCGHIVEMN-AWEZNQCLSA-N	276.380	2.688	0	50	CFAA	
Oc1cc(Br)ccc1I	83749451	KGVIGGKRRGGQMM-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	in-vitro
COc1ccc(OC)c(CNc2ncccc2N(C)C)c1	170607124	IZSJQEIRCIQNAZ-UHFFFAOYSA-N	287.363	2.777	0	50	CFAA	
CC(C)(O)[C@@H]1CCCN1c1ccc(C(F)(F)F)cn1	302158533	XIFYPNMBBZBBLL-JTQLQIEISA-N	274.286	2.840	0	50	CFAA	
O=C(/C=C/[C@H]1CCOC1)N[C@@H]1CCCOc2ccccc21	408519379	MXSMMNCECBPTKE-KIMFYNOWSA-N	287.359	2.609	0	50	CFAA	
O=C(N=c1cc[nH]cc1)[C@@H]1CSC[C@H]1c1ccccc1	649637511	JISSLBJVKJQESB-LSDHHAIUSA-N	284.384	2.589	0	50	CFAA	
O=C(O)[C@H](c1ccsc1)N1CCO[C@@H](c2ccco2)C1	652436692	VEWRBDMPGSIBKB-OLZOCXBDSA-N	293.344	2.540	0	50	CFAA	
Cc1ccc(CNC[C@@H]2CC[C@@H](O)C2)cc1Cl	195451125	VPHYCYZOQVJNSP-DGCLKSJQSA-N	253.773	2.899	0	50	CFAA	
c1nc(N(CCC2CC2)CC2CC2)c2cc[nH]c2n1	664613594	BUECRVAUYXEGLB-UHFFFAOYSA-N	256.353	2.974	0	50	CFAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3ccncc3)C[C@H]2C1	1529191882	HWCHZRVNTVBVLU-WNKDZCFJSA-N	273.424	2.632	0	50	CFAA	
COc1ccc(CN(C)C2CCN(C)CC2)cc1C	2811169	JVMMMNPBTDPIQB-UHFFFAOYSA-N	262.397	2.530	0	50	CFAA	
C[C@H]1CN(Cc2nccs2)CC[C@]1(O)C1CCC1	211933089	WZRQSRXNRUHVSA-SMDDNHRTSA-N	266.410	2.516	0	50	CFAA	
CN(CCC12CC3CC(CC(C3)C1)C2)c1nnc(CN)o1	1772701119	JJIONNPQEHPDQD-UHFFFAOYSA-N	290.411	2.571	0	50	CFAA	
O=C([C@H]1CC(c2ccc(F)cc2)=NO1)N1CCCCCC1	5029877	JWNIOYYAIQWUNF-OAHLLOKOSA-N	290.338	2.721	0	50	CFAA	
Cc1nnc(SCC(=O)c2cc(C)n(C)c2C)s1	5054088	CDFRHOJHXOJMLN-UHFFFAOYSA-N	281.406	2.777	0	50	CFAA	
CN(C)C(=O)c1cccc(NC(=O)CCc2ccccc2)c1	12734539	MBGUFNHUIWHQTH-UHFFFAOYSA-N	296.370	2.960	0	50	CFAA	
COc1cccc(C(=O)NCCCN2CCC(C)CC2)c1	13672831	KCXSKWQNZDDQCR-UHFFFAOYSA-N	290.407	2.547	0	50	CFAA	
O=C(NC[C@H]1NCCc2ccccc21)C1CCCCC1	19201946	NZUKSVDRTKIQDY-MRXNPFEDSA-N	272.392	2.570	0	50	CFAA	
CCN1CCN(Cc2cccc(Br)c2)CC1	19537532	IBODGTMVMJMAQQ-UHFFFAOYSA-N	283.213	2.587	0	50	CFAA	
Clc1cc2c(cc1CNCC[C@@H]1CCOC1)OCO2	1857736963	SDBIFPHARXNKAB-SNVBAGLBSA-N	283.755	2.585	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21	4899625	POJYGQHOQQDGQZ-VWYCJHECSA-N	269.341	2.639	0	50	CFAA	in-vitro
Cc1nnc([C@H](C)N2CCO[C@@H](C3CCCCC3)C2)o1	329443333	NLLYSEMHCJCDJH-SMDDNHRTSA-N	279.384	2.720	0	50	CFAA	
O=C(O)[C@@H]1CC(=O)N(c2ccccc2)c2ccccc21	9592186	LBCURJNETXKTCV-CYBMUJFWSA-N	267.284	2.923	0	50	CFAA	
CC(C)(C)OC[C@@H]1CCCN1C(=O)C[C@@H]1CCCNCC1	928996597	XLKIXHDNFSOUPV-CABCVRRESA-N	296.455	2.572	0	50	CFAA	
C[C@H]1CCc2c(sc3nc(-c4cc[nH]n4)nc(O)c23)C1	952993322	MPOHPXPHSHZOOD-ZETCQYMHSA-N	286.360	2.912	0	50	CFAA	
CN(C(=O)[C@@H]1CCC[C@H]1C1CCNCC1)C1CCCC1	1875292089	WDJPOVMAGMBQCX-JKSUJKDBSA-N	278.440	2.803	0	50	CFAA	
CC(C)C[N@@]1C[C@H]1COc1cccc2c1OCCC2	1875379435	QFMNRFVSFQSJRV-YOEHRIQHSA-N	261.365	2.731	0	50	CFAA	
O=C(NC1(c2ccccc2)COC1)c1[nH]ccc1C1CC1	888563373	MRUDWBRPOSGKHR-UHFFFAOYSA-N	282.343	2.548	0	50	CFAA	
O=C(O)c1ccc(Br)cc1N1CCCC1	36670460	ORZPPTXFHUEWRN-UHFFFAOYSA-N	270.126	2.748	0	50	CFAA	in-vitro
COC1(c2noc(-c3cncc(N(C)C)c3)n2)CCCC1	1775990629	OAORCUGQVSRTDO-UHFFFAOYSA-N	288.351	2.613	0	50	CFAA	
c1nc(N[C@H]2C[C@H]2C2CCCCC2)c2[nH]cnc2n1	301341326	IPIXTKHHJPOGRQ-QWRGUYRKSA-N	257.341	2.734	0	50	CFAA	
COC(=O)c1ccc([C@H](C)N2CC[C@@H]3[C@H](C2)C3(F)F)o1	328596048	POITZLWPEFUURS-AEJSXWLSSA-N	285.290	2.714	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccc(OC)cc2)cc1	143261	VRTFONKFMUNTNI-UHFFFAOYSA-N	271.316	2.885	0	50	CFAA	biogenic
COc1ccc(C(=O)SC2=NCCS2)cc1OC	167990	ATQUXBUFVBYGII-UHFFFAOYSA-N	283.374	2.680	0	50	CFAA	
CCC(C)(C)C(=O)Nc1nnc(C(F)(F)F)s1	268394	FODLZFBGTITTTD-UHFFFAOYSA-N	267.276	2.932	0	50	CFAA	
CO[C@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1	268867	FZTGGVZEPPXTKX-HNNXBMFYSA-N	285.299	2.742	0	50	CFAA	
COc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1	303226	VYORLHNCZWLOHJ-UHFFFAOYSA-N	256.257	2.727	0	50	CFAA	
O=C(c1cccc(Cl)c1)N1CCSC1=S	314521	OBOMPSMXLUJNTD-UHFFFAOYSA-N	257.767	2.814	0	50	CFAA	
O=C1CCC(=O)N1CN(Cc1ccccc1)c1ccccc1	452906	WNFZOPCKVNZKHV-UHFFFAOYSA-N	294.354	2.800	0	50	CFAA	
Cc1ccc(CN2CCC(C(=O)NCC(C)C)CC2)cc1	455506	LGGTWVMMUHUWBQ-UHFFFAOYSA-N	288.435	2.979	0	50	CFAA	
COc1ccc(-c2nc3cc(N)ccc3n2C)cc1	804276	XCGLIWJYPORQCU-UHFFFAOYSA-N	253.305	2.831	0	50	CFAA	
c1coc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1	1231710	HBZQHZBOAMMZEW-UHFFFAOYSA-N	256.217	2.725	0	50	CFAA	
CCN(CC)C[C@H](O)COc1ccc2ccccc2c1	1462671	CPWJTPUSFGFSTB-INIZCTEOSA-N	273.376	2.921	0	50	CFAA	
CCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1	2961871	PWFQBHRPOXQQNN-CQSZACIVSA-N	288.391	2.518	0	50	CFAA	
CC(C)[C@H](CCC(=O)NC1CCCCC1)C(=O)O	4827625	SEHXCOTYDLTHEY-LBPRGKRZSA-N	255.358	2.572	0	50	CFAA	
CCc1c(C)[nH]c2c(-c3ccccc3)c(COC)nn2c1=O	4906639	UAWRKYMHYAOEDU-UHFFFAOYSA-N	297.358	2.707	0	50	CFAA	
Cc1cn(S(=O)(=O)c2cc(C)c(Cl)cc2C)cn1	6181559	BJYXVDXELOGZDG-UHFFFAOYSA-N	284.768	2.699	0	50	CFAA	
O=C(c1ccccc1)N1CCN(CCc2ccccc2)CC1	55058969	ZBHRLPNPRGWPMD-UHFFFAOYSA-N	294.398	2.687	0	50	CFAA	
C[C@]1(O)CCCN(C(=O)c2cc3c(s2)CCCC3)C1	134157397	NPTPXTWRBFZVKE-HNNXBMFYSA-N	279.405	2.614	0	50	CFAA	
Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21	100331728	LHVLYDTWLCHLHP-UHFFFAOYSA-N	291.310	2.787	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	100620834	RSZAPKZAQHTLQC-XDQVBPFNSA-N	269.344	2.839	0	50	CFAA	
C[C@H]1CCCC[C@H]1OCCN(C)[C@@H]1CCCC[C@H]1O	426206177	PARJXTOAINQEGO-ZJIFWQFVSA-N	269.429	2.817	0	50	CFAA	
O=C(CCNC(=O)C1CCCCC1)Nc1ccccc1	65363457	WNQAGKXWTIQCCW-UHFFFAOYSA-N	274.364	2.712	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)c1noc2c1CCCC2	2808559	AQEDLIVUSLYMNQ-PWSUYJOCSA-N	262.353	2.862	0	50	CFAA	
Cc1cc(N2C[C@H](C(=O)O)CC2=O)ccc1C(C)C	3131335	HHFSDPROQSETID-LLVKDONJSA-N	261.321	2.556	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1F	3135756	LRQMZKYMRFITJK-RNFRBKRXSA-N	291.200	2.504	0	50	CFAA	
COCCC[C@H]1CCCN(c2cc(C3CC3)ncn2)C1	77318877	WAMVAVIDGIQABZ-CYBMUJFWSA-N	275.396	2.997	0	50	CFAA	
COc1cc(OC)cc([C@@H]2CCN(c3nccc(C)n3)C2)c1	253431422	HBDKUFQFUHOHIG-CYBMUJFWSA-N	299.374	2.796	0	50	CFAA	
CCNC(=O)CN1CCCC[C@@H]1CCc1ccccc1	72125316	UWLKVLIUPAHXCB-MRXNPFEDSA-N	274.408	2.610	0	50	CFAA	
Cc1ccc2oc(-c3noc([C@@H]4CN(C)CCO4)n3)cc2c1	333477471	BPRZWLRYMPKJTP-AWEZNQCLSA-N	299.330	2.794	0	50	CFAA	
C[C@@H]1OCC[C@]1(C)NC(=O)Nc1cccc(C2CC2)n1	333659463	LWYXGLLKNBMGAV-BONVTDFDSA-N	275.352	2.648	0	50	CFAA	
CCOc1ccccc1C(=O)N(C)CCc1nccs1	156163433	GNPSDKXQLIRJBQ-UHFFFAOYSA-N	290.388	2.857	0	50	CFAA	
CC(C)n1cc(C(=O)N2CCC(c3ccncc3)CC2)cn1	77504836	WJELBPBRJIZWSY-UHFFFAOYSA-N	298.390	2.879	0	50	CFAA	
CC[C@@H](C)n1ncc(C(=O)N2CCn3nccc32)c1C1CC1	375575191	VGYWUNVSDGHBKP-LLVKDONJSA-N	299.378	2.588	0	50	CFAA	
CC(C)Oc1ccc(CNC(=O)c2cccc(CN)c2)cc1	241124108	JFRKEVUWTSWFHZ-UHFFFAOYSA-N	298.386	2.863	0	50	CFAA	
COCC[C@H](NCCO)c1ccc(Cl)c(Cl)c1	284356469	DDPRVKBSWMNEMK-LBPRGKRZSA-N	278.179	2.653	0	50	CFAA	
O=Cc1ccc(C(F)(F)F)nc1Br	40566705	ASPYNUKRQBNFIT-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
Cc1nn(C)c(C)c1CCC(=O)N[C@H](C)C1=CCCCC1	82160814	FIYYFYRETFUIFU-GFCCVEGCSA-N	289.423	2.975	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(-c2c(C)n[nH]c2C)o1	426514658	MPLUGMVMMDVWGI-QMMMGPOBSA-N	261.325	2.815	0	50	CFAA	
Cc1ccc([C@@H]2C[C@H]2C(=O)N2Cc3c[nH]nc3C2)cc1C	615129598	XFDBCKPSLJRNGU-LSDHHAIUSA-N	281.359	2.672	0	50	CFAA	
COC1(CNC(=O)c2cc3cc(F)ccc3o2)CCC1	180926936	VSNLMOQJXUNZCJ-UHFFFAOYSA-N	277.295	2.871	0	50	CFAA	
c1ccc(COCCCN2CCC3(CCNCC3)C2)cc1	420304358	IRIACQOSOYSGPV-UHFFFAOYSA-N	288.435	2.669	0	50	CFAA	
O=C(O)[C@@H]1C[C@@]12CCCN(C(=O)OCc1ccccc1)C2	145571332	AFZFJLKFGPVCET-XJKSGUPXSA-N	289.331	2.510	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](C)[C@@H]2CN)c(C)n1C1CC1	237638825	LUBZZSSKOSHASG-ZBEGNZNMSA-N	289.423	2.639	0	50	CFAA	
Brc1cccc2c1NCC21CCOCC1	230279154	KJUUUDFLXVGIDG-UHFFFAOYSA-N	268.154	2.923	0	50	CFAA	
CC[C@@H](O)Cn1nc(C2CCCC2)nc1-c1ocnc1C	96150178	GBIUOEHFJXHGHG-GFCCVEGCSA-N	290.367	2.670	0	50	CFAA	
O=C(O)c1cc(Br)cc2c1CCCC2=O	238710020	GXGHYUYUTLETRT-UHFFFAOYSA-N	269.094	2.666	0	50	CFAA	
COc1ccc(C)nc1-c1cccc(CN2CCOCC2)c1	96153953	BGWGGXQYLMOXTA-UHFFFAOYSA-N	298.386	2.898	0	50	CFAA	
COc1ccc2cc(CN3C[C@@H]4CCN[C@@H]4C3)ccc2c1	97743216	NLEFNVLFFCGJIG-FUHWJXTLSA-N	282.387	2.642	0	50	CFAA	
Cn1c(CNC(=O)[C@@H]2[C@H]3CCCC[C@H]32)nc2ccccc21	245338808	OQAOOIPDWWCHSW-ATCWAGBWSA-N	283.375	2.626	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)Nc1ccc(C(N)=O)cc1)CC2	621826116	QVLMDUWUMMSWPL-UHFFFAOYSA-N	295.342	2.689	0	50	CFAA	
CC(C)C1(CNC(=O)N2CC(c3ccncc3)C2)CC1	534661250	NPXUZKNICDFZJT-UHFFFAOYSA-N	273.380	2.627	0	50	CFAA	
COC(=O)Cc1nccc2c(Br)cccc12	260157363	JJQOAUUAWZBXEK-UHFFFAOYSA-N	280.121	2.713	0	50	CFAA	
COc1ccc2oc(CN[C@H]3CCCSC3)nc2c1	534581180	FLRVSIVPXMABRM-JTQLQIEISA-N	278.377	2.822	0	50	CFAA	
Cc1cccc2cc(-c3nnc4ccccn34)c(O)nc12	828932905	WDRMYNAEZQLOFX-UHFFFAOYSA-N	276.299	2.959	0	50	CFAA	
CCOC(=O)[C@@H]1CC(C)(C)CN1C(=O)OC(C)(C)C	44138263	ZWNSAGPRRVZFDV-JTQLQIEISA-N	271.357	2.585	0	50	CFAA	in-vitro
CCc1ccc2ncn(CC[C@@H]3CCCOC3)c(=O)c2c1	584890495	OPMZAFPPNAWLOD-AWEZNQCLSA-N	286.375	2.776	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2ccn(C)c2C)c(C)s1	584899469	GXAXNGYYBWRUPU-MRVPVSSYSA-N	277.393	2.898	0	50	CFAA	
CCOCC(=O)N[C@H](c1ccncc1)c1ccccc1C	584896837	HYOZZGFUOBHKHH-QGZVFWFLSA-N	284.359	2.632	0	50	CFAA	
O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12)c1ccc(F)cc1	245229629	CEGZNVJNBYIMCF-ZYDPBQMLSA-N	259.324	2.848	0	50	CFAA	
O=Cc1ccc(Cn2cc(Br)cn2)cc1	1772716621	JXTYQMXIPQLKRX-UHFFFAOYSA-N	265.110	2.506	0	50	CFAA	
C[C@@H]1CN(C(=O)C[C@H](N)c2ccccc2)c2ccccc2O1	269528100	UXLBEYZRHMINKN-HIFRSBDPSA-N	296.370	2.891	0	50	CFAA	
CC(C)(C)c1noc(CCC(=O)c2ccccn2)n1	274427775	LRRMHHVMBCXRGW-UHFFFAOYSA-N	259.309	2.578	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)N[C@H](C)CCO)s1	186552683	UNXBACNYGBKHMM-SECBINFHSA-N	278.377	2.552	0	50	CFAA	
Cc1cc2ncn(CN3CCCCC3=O)c2cc1C	170615501	QAQFVVQAJZHNEN-UHFFFAOYSA-N	257.337	2.623	0	50	CFAA	
COC(C)(C)CC(=O)N[C@H](CF)c1ccc(F)cc1	634532963	YBEDLHGAFLLSDM-GFCCVEGCSA-N	271.307	2.768	0	50	CFAA	
Cc1occc1[S@@](=O)CC(=O)N[C@H](C)c1cccs1	189633677	UMNPLJIHSAFGMK-HOGDKLEQSA-N	297.401	2.635	0	50	CFAA	
FCCCn1cc(-c2ccccc2OC(F)F)nn1	640939011	XZTYFGBERAIHFD-UHFFFAOYSA-N	271.242	2.906	0	50	CFAA	
CC(C)N(CC1CCC1)C(=O)NCCc1cccnc1	193379060	YTXJYENWWQQXAW-UHFFFAOYSA-N	275.396	2.844	0	50	CFAA	
Cc1ccc([C@H](C)N[C@@H]2CCO[C@@]3(CCOC3)C2)c(C)n1	678611147	BMLYHNLWLWYIPT-UXLLHSPISA-N	290.407	2.687	0	50	CFAA	
CN(Cc1cscn1)C[C@@H]1Cc2ccccc2O1	215663553	GUMGVGPSUXDIQO-ZDUSSCGKSA-N	260.362	2.579	0	50	CFAA	
COC[C@@H](NC(=O)N1CC2(CC2)C1)c1ccc(Cl)cc1	1615588535	QZDVWJXHXYNMIX-CYBMUJFWSA-N	294.782	2.833	0	50	CFAA	
CCC1(CC)CN(C(=O)NCc2ccn(C(C)C)n2)C1	569905494	CFQBLFNBMBQNLZ-UHFFFAOYSA-N	278.400	2.796	0	50	CFAA	
FC(F)(F)c1cccc2c1C1(CCNCC1)CO2	1772718275	KGTINIYONYLQRW-UHFFFAOYSA-N	257.255	2.719	0	50	CFAA	
Cc1ccc(CS(=O)(=O)NCc2cccc(C)c2)cc1	13669673	KXWLVJWRPMBKFD-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1	19943730	AFUDTGODXPACMA-ZDUSSCGKSA-N	297.420	2.896	0	50	CFAA	
O=C(O)C[C@@H](C(=O)O)c1ccc(Cl)cc1Cl	4649504	SUQQTPHUAHBHIF-SSDOTTSWSA-N	263.076	2.636	0	50	CFAA	in-vitro
Cc1csc([C@H](C)NC(=O)c2cccc(O)c2C)n1	125849934	MYSBMPOQEQCKKQ-JTQLQIEISA-N	276.361	2.957	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)[C@@H]1C(=O)O	235397927	AEIOZTFHYGWCFO-PELKAZGASA-N	299.729	2.804	0	50	CFAA	
CC(C)(C)C(=O)N1CCN(Cc2cccc(F)c2)CC1	12381290	KHYREZODXCHSLV-UHFFFAOYSA-N	278.371	2.516	0	50	CFAA	
COc1ccsc1C(=O)N1CCCC[C@H]1CCC(=O)O	161922915	PJRXVQBVHMYPIO-JTQLQIEISA-N	297.376	2.616	0	50	CFAA	
Cc1ccccc1C[C@H](C)NCc1cccnc1O	623777628	LRWQYAJIHDIIMP-ZDUSSCGKSA-N	256.349	2.816	0	50	CFAA	
Fc1ccc(-c2nnn(Cc3cccc(F)c3)n2)cc1	139533	RWIZLBKNCUXNRG-UHFFFAOYSA-N	272.258	2.667	0	50	CFAA	
CC[C@H](C)[C@H](Nc1ncnc2ccccc12)C(=O)O	132670	BRVOHIWIBWLVIE-CABZTGNLSA-N	259.309	2.541	0	50	CFAA	
COc1cc2nc(-c3ccccc3)oc(=O)c2cc1OC	199022	JRVYMJGUMHLBKJ-UHFFFAOYSA-N	283.283	2.872	0	50	CFAA	biogenic
CN1CCC(N(C)Cc2cccc(Br)c2)CC1	207667	MEFZKIBLFKKDEY-UHFFFAOYSA-N	297.240	2.975	0	50	CFAA	
Cn1ccnc1CC(O)(c1ccccc1)c1ccccc1	255276	JEBPYPNETYWCJE-UHFFFAOYSA-N	278.355	2.899	0	50	CFAA	
Oc1ccc(CCNC(=S)Nc2ccccc2)cc1	450540	MCFVDOGSCIFZLU-UHFFFAOYSA-N	272.373	2.921	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)NCCCc2ccccc2)cc1	2881537	CDHXDDQLAVUOKY-UHFFFAOYSA-N	297.354	2.975	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1cccnc1)CC(=O)N2	4413737	KHTZKOQLBYYLRC-NSHDSACASA-N	284.315	2.573	0	50	CFAA	
CC(=O)c1cc2c(cc1NC(=O)c1ccco1)OCCO2	4703790	BXOXIZKNFWWGBB-UHFFFAOYSA-N	287.271	2.506	0	50	CFAA	
O=C(c1cccs1)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1	101179307	DARNJDCRLQWJII-IHRRRGAJSA-N	290.432	2.695	0	50	CFAA	
Cc1ccc(C(=O)CN2C3=NCCN3c3ccccc32)cc1	100902775	NYECJIMWDVKXLC-UHFFFAOYSA-N	291.354	2.874	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)c1	101900332	LJJZQYNKZXCXAZ-DDHJSBNISA-N	269.344	2.839	0	50	CFAA	
Brc1nc(Br)c2scnc2n1	307160232	DNAWPBFGKMGMAI-UHFFFAOYSA-N	294.959	2.611	0	50	CFAA	
O[C@@H]1CN(Cc2ccsc2)CC[C@H]1N1CCCCCC1	20449534	IXKKNYOPMRJIPV-HZPDHXFCSA-N	294.464	2.559	0	50	CFAA	
CCN1CCN(C/C(Cl)=C/c2ccccc2)CCC1=O	20915148	KIFLZOSQKFUBAI-QINSGFPZSA-N	292.810	2.821	0	50	CFAA	
O=C1c2ccccc2[C@@H]2[C@@H]3CCCC[C@]3(O)CCN12	22018163	UGKDUINDIBUDHM-LZWOXQAQSA-N	257.333	2.509	0	50	CFAA	
O=C(N[C@H]1CCN2CCCC[C@@H]12)c1cccc(Cl)c1	229385009	ODFPTXGCNGHMSJ-KBPBESRZSA-N	278.783	2.697	0	50	CFAA	
COc1ccc2c(c1)C[C@@H](N[C@H]1CC[C@@H](CO)CC1)CC2	121544648	ZBWNSFWNYIFYQD-JQFCIGGWSA-N	289.419	2.693	0	50	CFAA	
COCCC1(CNC[C@@H](O)c2cc(F)ccc2F)CCC1	819158991	GFODZMMXFMBVTC-OAHLLOKOSA-N	299.361	2.795	0	50	CFAA	
Cn1ncc2c(NC(C)(C)C)nc(C(C)(C)C)nc21	72140164	HWPIPPCHSACPBZ-UHFFFAOYSA-N	261.373	2.871	0	50	CFAA	
Cc1nc2c(s1)[C@@H](N[C@H]1CC[C@H](CO)CC1)CCC2	121434654	ZVVIMHCPQZATMS-SCRDCRAPSA-N	280.437	2.970	0	50	CFAA	
O=C(NC[C@@H]1CCCCS1)c1noc2c1CCCC2	329610217	BZTASJNKUKASPF-JTQLQIEISA-N	280.393	2.569	0	50	CFAA	
NC(=O)[C@@H](NCCc1cc2ccccc2o1)c1ccccc1	151824113	ZLYYEIZOQQOSGA-KRWDZBQOSA-N	294.354	2.792	0	50	CFAA	
Fc1ccc2c(c1)[C@@H](N1CCO[C@]3(CCCOC3)C1)CC2	285402985	UDMDKOPKZSYIRI-DLBZAZTESA-N	291.366	2.694	0	50	CFAA	
CC(C)[C@@H](CC(=O)O)NC(=O)CCc1cccc(Cl)c1	219729039	LQDKOWWKAHVNAY-CYBMUJFWSA-N	297.782	2.888	0	50	CFAA	
Cc1cc(C2CCC2)nc(N2C[C@H]3CCC[C@@]3(CO)C2)n1	71748931	VISZEMALRLTUGD-PBHICJAKSA-N	287.407	2.651	0	50	CFAA	
Cc1cc(NCCCc2c(C)n[nH]c2C)n2nc(C)cc2n1	72474288	CUUVNYRCCIOMLW-UHFFFAOYSA-N	298.394	2.731	0	50	CFAA	
CN[C@H]1CCCN(C(=O)C[C@H](C)c2ccccc2C)C1	133139487	ARZMSOPPDCKKPI-GJZGRUSLSA-N	274.408	2.699	0	50	CFAA	
COc1ccc(Cl)cc1[C@@H](O)CNc1nccs1	1365226509	FOCJPQCLHHCADR-JTQLQIEISA-N	284.768	2.951	0	50	CFAA	
COCC1(CNC(=O)[C@H](C)Oc2ccccc2)CCCC1	220617029	XYLMFHKPXWRBBR-AWEZNQCLSA-N	291.391	2.777	0	50	CFAA	
NC[C@@H]1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)C1	178523171	DSWGUPWWRPEHQM-AWEZNQCLSA-N	296.370	2.900	0	50	CFAA	
COc1ccccc1-c1ccc(-c2cc(C)[nH]n2)nn1	426567125	RAQSYBQDXCKOQO-UHFFFAOYSA-N	266.304	2.851	0	50	CFAA	
O=C(Cn1ccc2c(Cl)cccc21)N1CCSCC1	40267170	XXIDTRBNEUHIFF-UHFFFAOYSA-N	294.807	2.870	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)c1ccc2c(c1)CCCC2	48810485	NRDIYZSSZVNOFF-CYBMUJFWSA-N	273.376	2.722	0	50	CFAA	
O=C(NCCOc1ccccc1F)N1C[C@@H]2CCC[C@H]1C2	426387849	URNUTXJWGKQQBZ-OLZOCXBDSA-N	292.354	2.789	0	50	CFAA	
CC1(C)CN(Cc2cncs2)C[C@@H](C(F)(F)F)O1	292751038	IKVMULOUZURDNM-VIFPVBQESA-N	280.315	2.685	0	50	CFAA	
CCCCC[C@H](C)N1C(=O)C2=C(CCCC2)[C@@H]1O	334163539	WGJHDKYMNGJELS-FZMZJTMJSA-N	251.370	2.986	0	50	CFAA	
O[C@@]1(c2ccccc2)CCCN[C@@H]1Cc1ccccc1	96027076	DTHAJUWHWQFHKJ-QZTJIDSGSA-N	267.372	2.869	0	50	CFAA	
CCCc1cc(C(=O)N[C@H](c2cc(C)ccn2)C2CC2)[nH]n1	91593876	ZVXMCRRSCYXPHL-INIZCTEOSA-N	298.390	2.947	0	50	CFAA	
Cc1nnc(CN(Cc2ccc(C)s2)C2CC2)o1	244691653	JGRVIMJUAVQOJJ-UHFFFAOYSA-N	263.366	2.913	0	50	CFAA	
CCC[C@H](OC)c1noc([C@H](C)NC(=O)c2ccoc2)n1	296588355	WPNOAFFUAAAASM-ONGXEEELSA-N	293.323	2.641	0	50	CFAA	
C=CC(=O)NCc1ccc(C(=O)N2CCCC[C@@H]2C)cc1	299013600	GLIOJWUUSVHHNC-ZDUSSCGKSA-N	286.375	2.503	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](CCC2CC2)[C@H]1C(=O)O	261361158	VCRAFQVQBLKLQG-RYUDHWBXSA-N	283.368	2.887	0	50	CFAA	
Cc1cccc2oc(CNC(=O)[C@@]3(C)CCCCO3)nc12	534652496	ZENWPBNTOVKTAV-MRXNPFEDSA-N	288.347	2.712	0	50	CFAA	
Cc1n[nH]cc1-c1cncc(Br)c1C	725272031	LUULBWJDSXWNCP-UHFFFAOYSA-N	252.115	2.851	0	50	CFAA	
CC(C)n1ncnc1CNc1cccc(CO)c1Cl	585137082	HMNWQKXUDSWLRS-UHFFFAOYSA-N	280.759	2.617	0	50	CFAA	
C[C@H](c1cccc(CN(C)CC2(C)COC2)c1)N(C)C	823683731	IWJOHFJVJRZBHW-CQSZACIVSA-N	276.424	2.778	0	50	CFAA	
CC[C@H](OC)C(=O)NC1(CN2CCCCC2)CCCCC1	584892810	UTDPEKGBSGQKLC-HNNXBMFYSA-N	296.455	2.716	0	50	CFAA	
O=C(Cn1nnc2ccccc21)N[C@@H]1CC[C@@H]2CCC[C@H]2C1	1362181632	UDPPWSNVRZCHOW-MELADBBJSA-N	298.390	2.516	0	50	CFAA	
CN1CCC(CN=c2cc[nH]cc2F)(c2ccccc2)CC1	952870374	YJRBEVFCVPYMSY-UHFFFAOYSA-N	299.393	2.718	0	50	CFAA	
O[C@H]1CCC[C@@H]1CNCc1ccc(OC(F)F)c(F)c1	168414771	HBUQHPVHIDWVAU-PWSUYJOCSA-N	289.297	2.678	0	50	CFAA	
CC(C)[C@H](CNC(=O)c1cccc[n+]1[O-])Cc1ccccc1	170605669	WCFFFPCHSFYWHL-INIZCTEOSA-N	298.386	2.565	0	50	CFAA	
COC(=O)[C@H](C)c1ccc(NC(=O)c2c[nH]cc2C)cc1	408521206	LNEUBUTVPZPYTN-LLVKDONJSA-N	286.331	2.852	0	50	CFAA	
Cn1cc([C@H]2CCN(C(=O)c3csc(Cl)c3)C2)cn1	189299641	VXDCMDKAHDYVLM-VIFPVBQESA-N	295.795	2.765	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)NCCC2=CCCCC2)CCO1	554425459	CWMPUPMCWQEKPP-OAHLLOKOSA-N	280.412	2.943	0	50	CFAA	
CC(C)c1cnc(NC(=O)NC2CCOCC2)s1	192388280	KPJWWRHEINAYSQ-UHFFFAOYSA-N	269.370	2.567	0	50	CFAA	
CCO[C@@H](CNC(=O)NCc1ccncc1)c1ccccc1	193332949	DCNNQCQHOCOQHO-INIZCTEOSA-N	299.374	2.659	0	50	CFAA	
Cc1cccc2[nH]c(CN[C@H]3CCc4n[nH]cc4C3)cc12	657368070	MYGXOAFDDLTADD-ZDUSSCGKSA-N	280.375	2.847	0	50	CFAA	
CCOCn1nc(C)c(C[C@@H](C)C(=O)N[C@H](C)CC)c1C	585089510	SLXYIAGTIJPIIH-VXGBXAGGSA-N	295.427	2.587	0	50	CFAA	
C[C@H]1C[C@H](C(=O)N2CCC[C@H]2c2nc[nH]n2)CC(C)(C)C1	585131233	PLFIYYUXSSWVFO-AVGNSLFASA-N	290.411	2.931	0	50	CFAA	
O=C(CCC(=O)N1C[C@@H]2C[C@H]2C1)c1ccc2c(c1)CCC2	585124042	KNKJJZALTOGPPV-HOTGVXAUSA-N	283.371	2.617	0	50	CFAA	
CCCn1nc(C)c(NC(=O)[C@@H](C)SC)c1C	1529141529	PADKQCRWNNDEGQ-SNVBAGLBSA-N	255.387	2.600	0	50	CFAA	
CC(C)c1ccc(N(C)CC[C@H]2CCCCO2)nn1	1529145743	GCUQHTDTUBELIU-CYBMUJFWSA-N	263.385	2.995	0	50	CFAA	
CN(Cc1cccc2cnccc12)c1nc(C(=O)O)co1	1529172439	MBLGZQCTIOFTAB-UHFFFAOYSA-N	283.287	2.557	0	50	CFAA	
O=C(O)C[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1	1738810160	QOVWENSTGCXRNF-HNNXBMFYSA-N	295.338	2.901	0	50	CFAA	
CNCc1nnc(NC[C@]2(c3ccccc3)CC2(C)C)o1	1772708631	FZBHBSUWQONPHT-INIZCTEOSA-N	286.379	2.569	0	50	CFAA	
CCc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1	5477293	NEUUEXQVLBWLLI-UHFFFAOYSA-N	290.363	2.620	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1-c1ccccc1C=O	12370697	STBRCNYURIXHAU-UHFFFAOYSA-N	254.211	2.918	0	50	CFAA	
Cc1ccccc1N1CCN(C(=O)CC(C)C)CC1	16604777	SDIQATYMWOCEGZ-UHFFFAOYSA-N	260.381	2.690	0	50	CFAA	
CCCCC(=O)Nc1nnc(-c2ccco2)s1	17207944	BWUIOMYXXGZNTM-UHFFFAOYSA-N	251.311	2.927	0	50	CFAA	
CC(C)Cc1noc(-c2ccc(N3CCCCO3)nc2)n1	19110811	IPAXQDHUVJLFOS-UHFFFAOYSA-N	288.351	2.862	0	50	CFAA	
CO[C@H]1CCNC[C@H]1n1ccnc1-c1cc2ccccc2o1	1857700064	LGQIVXFMZOVQCZ-HIFRSBDPSA-N	297.358	2.846	0	50	CFAA	
CCc1ccnc(NC(=O)c2cc3c(nc2O)CCCC3)c1	1875245993	WKOZZDZULRPGKJ-UHFFFAOYSA-N	297.358	2.876	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)NCCC[C@@H]2CCCCO2)C[C@@H](C)O1	248713755	DPJXJALRLTTZLT-XGUBFFRZSA-N	298.427	2.591	0	50	CFAA	
CC(=O)NCCOc1ccccc1OCc1ccccc1	670418847	YMEPNFSQMZSRAS-UHFFFAOYSA-N	285.343	2.781	0	50	CFAA	
COc1ccccc1-c1cn([C@H](C)c2cnc(C)cn2)nn1	900570583	MLDPVLDSUXYSRI-GFCCVEGCSA-N	295.346	2.661	0	50	CFAA	
CC(C)c1nc(Cn2cc([C@@H](O)c3ccccc3)cn2)no1	902852077	JWZKMQXXXWRFJU-HNNXBMFYSA-N	298.346	2.520	0	50	CFAA	
C[C@@H](N[C@@H]1CCc2c[nH]nc2C1)c1ccc2c(c1)CCCO2	850440678	BLLXXVNRJKFPQZ-MLGOLLRUSA-N	297.402	2.943	0	50	CFAA	
C=CC(=O)Nc1nc2c(OC)cc(F)cc2s1	863971539	XZHGIKGVGULDJK-UHFFFAOYSA-N	252.270	2.569	0	50	CFAA	
C[C@@]1(CNC(=O)c2cc3n(c2)CCCC3)C[C@@H]2C[C@@H]2C1	1875268698	NAEXDLJKZXMLHB-LAQFHYBYSA-N	272.392	2.990	0	50	CFAA	
COc1nc(-c2nc([C@H](C)[C@H](C)O)no2)cc2ccccc12	1875321240	ZJXRFDGTGOAHKO-ZJUUUORDSA-N	299.330	2.778	0	50	CFAA	
CC(=O)N1CCN=C1Nc1c(Cl)cccc1Cl	12364149	AFINVMDZLRAKEV-UHFFFAOYSA-N	272.135	2.623	0	50	CFAA	in-vitro
O=C(NCCCc1ccccc1)[C@H]1CCCC[C@H]1C(=O)O	2746536	OTOAONYPFKALKV-LSDHHAIUSA-N	289.375	2.626	0	50	CFAA	
C[C@H]1CCN[C@H]1CNC(=O)c1cc2ccc(Cl)cc2[nH]1	2325769035	BHRTWJCXAHKDKZ-XPTSAGLGSA-N	291.782	2.549	0	50	CFAA	
Cc1cccc2sc(NC(=O)[C@@]3(N)CC3(C)C)nc12	2325787527	FUXOKFPBOYOHKO-AWEZNQCLSA-N	275.377	2.671	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1	433132	AORIQXYNAWCFHI-UHFFFAOYSA-N	259.261	2.612	0	50	CFAA	
COc1ccccc1N1Cc2ccc(OC)c(OC)c2C1=O	434179	WPBGQKNQMDWMJH-UHFFFAOYSA-N	299.326	2.873	0	50	CFAA	
O[C@@H]1CCCN(Cc2cccc(Cl)c2Cl)C1	3684340	FCQZTMQPGJIPPF-SNVBAGLBSA-N	260.164	2.950	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1	4457420	PCKAJHAAIXKKNJ-UHFFFAOYSA-N	297.358	2.750	0	50	CFAA	
Cc1nccn1CCNC(=O)c1cc2ccccc2s1	52192447	LEMORMFNYNJREX-UHFFFAOYSA-N	285.372	2.836	0	50	CFAA	
c1ccc(CSc2nc3ncc4c(n3n2)CCC4)cc1	57530992	ZYENZSYNYGZPCC-UHFFFAOYSA-N	282.372	2.905	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CC=CCC1)c1nc(-c2ccncc2)no1	20210797	HHTJZUXUCYWCII-WCQYABFASA-N	298.346	2.665	0	50	CFAA	
c1cc(-c2cc[nH]n2)cc(-c2cnn3cccnc23)c1	20776263	WUJKLJBKDDTEOG-UHFFFAOYSA-N	261.288	2.786	0	50	CFAA	
Cc1cc(C[C@@H](C)NC(=O)c2c[nH]c3ccccc23)[nH]n1	67433660	KOGSHKOJSRTJKD-SNVBAGLBSA-N	282.347	2.560	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccon2)cc1C	16606111	AMFXOASCEJYPNE-NSHDSACASA-N	260.293	2.697	0	50	CFAA	
Cc1cnc(CN(C)Cc2cccc([C@@H](C)N(C)C)c2)[nH]1	216098325	JJRIYHIXUVTQDE-CQSZACIVSA-N	286.423	2.973	0	50	CFAA	
N=C(O)c1cncc(NC[C@H]2CCO[C@@H]2c2ccccc2)n1	328610140	GOTWUDNUIDUFRA-IUODEOHRSA-N	298.346	2.550	0	50	CFAA	
CC(C)COc1cccc(CN[C@H]2CC[C@@H](CO)C2)c1	449423742	BYMKWGOXGOAHGU-CVEARBPZSA-N	277.408	2.972	0	50	CFAA	
CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl	157381642	BMHARBHDNIHNIQ-UHFFFAOYSA-N	255.749	2.642	0	50	CFAA	
O=C(c1noc2c1CCCC2)N1CCCC12CCC2	336188128	WBSHTOWRWOSALT-UHFFFAOYSA-N	260.337	2.712	0	50	CFAA	
CCc1ccc(C(=O)N[C@@](C)(CC(=O)O)C(C)C)cc1	262837209	CSSKNONFCBDTIT-INIZCTEOSA-N	277.364	2.868	0	50	CFAA	
C[C@H](NCC[C@@H]1C[C@H]1c1ccccc1)c1ncn(C)n1	606446096	KFVQSQANLJWQKQ-CFVMTHIKSA-N	270.380	2.660	0	50	CFAA	
CCOC1(C(=O)N[C@H]2CCc3c(O)cccc32)CCCC1	285725255	XEORHIIRVWMUKQ-AWEZNQCLSA-N	289.375	2.845	0	50	CFAA	
CC(C)(C)C(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O	40285345	ASXWIQFBBWXLNH-UHFFFAOYSA-N	288.322	2.665	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N2CCO[C@@H](C3CC3)C2)c1	335906522	ATWOFLQYLYQMCI-CQSZACIVSA-N	279.767	2.899	0	50	CFAA	
COC1(c2ccccc2)CCN(c2ccncn2)CC1	91724326	JVUKEQRJXAGVKD-UHFFFAOYSA-N	269.348	2.619	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	239222059	UHGDQZODMMRLAZ-XQHKEYJVSA-N	267.369	2.572	0	50	CFAA	
CCCc1noc(-c2cccc(-n3cccn3)c2)n1	95376107	WOMKURJSIMLQFF-UHFFFAOYSA-N	254.293	2.875	0	50	CFAA	
CC(C)c1cc(CN2CC[C@](C)(O)C(C)(C)C2)on1	91738508	SIJMXOLUAIKLFM-HNNXBMFYSA-N	266.385	2.781	0	50	CFAA	
CC(C)NC(=O)c1ccnc(-c2ccccc2N(C)C)c1	97217368	ZEKOWYWRDDONPX-UHFFFAOYSA-N	283.375	2.953	0	50	CFAA	
CC(=O)[C@H]1CCc2cc(Br)ccc2O1	259617377	QRZCVKIYGBDGKZ-SNVBAGLBSA-N	255.111	2.732	0	50	CFAA	
CC[C@H](C)NC(=O)N(C)Cc1cc(-c2ccccn2)no1	822635476	SZNISOCIMRXERU-NSHDSACASA-N	288.351	2.677	0	50	CFAA	
CNC(=O)C[C@@H]1CCN(CCC2CCCCCC2)C1	670442950	KSDFOHYPYMYBJT-HNNXBMFYSA-N	266.429	2.805	0	50	CFAA	
COc1ccnc(NCCCCN2CCCCCC2)n1	952869581	VVJBLMJHQYSUII-UHFFFAOYSA-N	278.400	2.553	0	50	CFAA	
CCCCNC(=S)Nc1cc(F)cc(OC)c1	305229957	QJYVDUCYDNDVSC-UHFFFAOYSA-N	256.346	2.921	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCN1C(=O)CCc1cnccn1	279960602	PNPNPAWDVJZLMY-INIZCTEOSA-N	298.390	2.502	0	50	CFAA	
CCOc1cc(N2CCC(c3ccncc3)CC2)ncn1	276989954	GRHAQDWQSSJLMS-UHFFFAOYSA-N	284.363	2.654	0	50	CFAA	
CC(C)C[C@@H]1OCCC[C@@H]1NC(=O)Cc1ccccc1O	170599880	ZLHXETJUSQGVDD-HOCLYGCPSA-N	291.391	2.645	0	50	CFAA	
Cc1cccc(C2=CCN(C(=O)C(F)F)CC2)c1	279768837	FSZYPYWECXUSNI-UHFFFAOYSA-N	251.276	2.876	0	50	CFAA	
O=C(c1cncc(O)c1)N1CCC(c2ccsc2)CC1	188718998	JXHANMCAJFAXPU-UHFFFAOYSA-N	288.372	2.869	0	50	CFAA	
CN1CC[C@H]2CC[C@@H](C1)N2c1nccc2ccccc12	1506416228	FHKCVHAEUGQYIQ-CABCVRRESA-N	267.376	2.908	0	50	CFAA	
CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N(C)C1=S	367371	BKFKMZDCBALYPV-FLIBITNWSA-N	280.780	2.760	0	50	CFAA	
Brc1cccc([C@@H]2[N@@]3CCCC[N@@]23)c1	1857524878	WEOMCOBQESZLBJ-DEZZGGKRSA-N	253.143	2.774	0	50	CFAA	
Cc1nc(NC(=O)c2ccc(F)cc2C(F)(F)F)n[nH]1	127308959	MJKNHZDURJNRIR-UHFFFAOYSA-N	288.204	2.523	0	50	CFAA	
CCCc1cnc(N2CCC[C@]3(CCC[C@H]3O)C2)nc1	1704343052	ITWHSAGWISHWCZ-GDBMZVCRSA-N	275.396	2.561	0	50	CFAA	
O=C(c1cnccn1)N1CCC[C@H](CCc2ccccc2)C1	12072548	OONSIPROQCULHV-MRXNPFEDSA-N	295.386	2.962	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)NCc2ccncc2)c1C	16267366	COTMSSXCAUGJFG-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
CCCn1ncc(CN[C@@H]2COc3ccccc3C2)c1C	19225141	LWQPRLNPLBTVFU-INIZCTEOSA-N	285.391	2.695	0	50	CFAA	
CCN1CCC[C@@H]1CNCc1ccccc1Cl	19369214	RWEKAEFOBTXOND-CYBMUJFWSA-N	252.789	2.914	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cn2ccccc2n1	1857686699	CKXIWIMEKHKXQK-MJBXVCDLSA-N	283.375	2.890	0	50	CFAA	
CCc1c(C)[nH][nH]c1=NC(=O)c1ccccc1C(F)(F)F	1875240131	JHNVJSXVUKDFOB-UHFFFAOYSA-N	297.280	2.974	0	50	CFAA	
O=C(NCC1CCOCC1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	249728756	WGMPOQBYYVSQCC-DGADGQDISA-N	292.423	2.537	0	50	CFAA	
CC(=O)N1CC[C@@H](NCc2cccc(O)c2)c2ccccc21	677426547	XDGVTGJKRZFWKB-QGZVFWFLSA-N	296.370	2.980	0	50	CFAA	
Cc1[nH]ccc1C(=O)NCc1ccnc(N2CCCCC2)c1	267361804	NXXRFYMEUKQBDQ-UHFFFAOYSA-N	298.390	2.638	0	50	CFAA	
c1ccc(Cc2nnc(NC3CCN(C4CC4)CC3)o2)cc1	849160777	MZUFLNSFJCWUIZ-UHFFFAOYSA-N	298.390	2.699	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C2C[C@@H]3C[C@H](C2)CC1(C(=O)O)C3	1857783022	JUUJGWFGYWUOND-TZRRFXKSSA-N	295.379	2.791	0	50	CFAA	
COCCn1ccc2cc(C(=O)N3CC4(CC4)C3)ccc21	1875294760	WFXMPIFDJGWCGW-UHFFFAOYSA-N	284.359	2.524	0	50	CFAA	
CC(C)N1CCN(C2C3CC4CC(C3)CC2C4)CC1	19771306	BADUPQJFOFFEJR-UHFFFAOYSA-N	262.441	2.837	0	50	CFAA	
CN1CCC[C@@H]1CN1CCN(c2ccc(Cl)cc2)CC1	252479594	BIFBNVQUPKGZFM-MRXNPFEDSA-N	293.842	2.556	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN[C@H](C)C(C)C)c(C)c1	32561814	MGKSLIGLWWQANP-CABCVRRESA-N	265.397	2.677	0	50	CFAA	
O=C(Nc1ccc2c[nH]nc2c1)C1[C@H]2CCCC[C@H]12	173825058	UCVGFYUQCBHZDX-RYUDHWBXSA-N	255.321	2.938	0	50	CFAA	
CC(C)(C)c1nc(CN2C[C@H]3CC=CC[C@H]3C2)no1	72162984	KCDFTEKQAMWZDW-TXEJJXNPSA-N	261.369	2.765	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2CC(=O)OC23CCCC3)c1	610430	CGSFAAFREOQVKX-ZDUSSCGKSA-N	273.332	2.809	0	50	CFAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)Cc1ccoc1C(=O)O	2325758335	CNTQWKVXSDGGDM-UHFFFAOYSA-N	291.351	2.630	0	50	CFAA	
C[C@@H](c1ccc(Cl)cc1)n1cc([C@@H](O)C2CC2)nn1	849150060	KRELIRSHMFYKSW-XPTSAGLGSA-N	277.755	2.984	0	50	CFAA	
CCOc1cc(C(=O)OC)cc(OCC)c1OCC	372384	FNXHLTFMRSQMPK-UHFFFAOYSA-N	268.309	2.669	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C#N)c2cccc(C)c2)cc1	400579	IQZYHOHOYZRDRG-UHFFFAOYSA-N	286.356	2.980	0	50	CFAA	
Cc1[nH]c2c(Br)cc(F)cc2c1CCN	1235012	YQTMXZUNYPGBIW-UHFFFAOYSA-N	271.133	2.879	0	50	CFAA	
CCCC(=O)Nc1nnc(COc2ccc(F)cc2)s1	449225	JWZIHMDXXLDABO-UHFFFAOYSA-N	295.339	2.995	0	50	CFAA	
Cc1ccccc1NC(=O)CSc1ncccn1	450099	FXCITGABJVJYOG-UHFFFAOYSA-N	259.334	2.516	0	50	CFAA	
CC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C	473729	LQEPAKFRQUMPEH-UHFFFAOYSA-N	255.339	2.889	0	50	CFAA	
CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)cn1	2537757	RISILWSTJFAVEB-UHFFFAOYSA-N	267.288	2.816	0	50	CFAA	
CN(C)C[C@@H](O)COC(c1ccccc1)c1ccccc1	3205104	KUKQZFGQLWNHAT-QGZVFWFLSA-N	285.387	2.715	0	50	CFAA	
O=C(c1ccc2nccnc2c1)N1CCc2ccccc2C1	4810910	WDDAJFKDOLLYCW-UHFFFAOYSA-N	289.338	2.828	0	50	CFAA	
Cc1ccccc1-c1noc(CNC(=O)C(C)(C)C)n1	4998413	AZQLGSZOWZHKNM-UHFFFAOYSA-N	273.336	2.707	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccc3[nH]ncc3c2)cc1	6698864	JSQSANDBKQFLJP-UHFFFAOYSA-N	281.315	2.753	0	50	CFAA	
COC[C@@H]1CCCN(C[C@H](C)n2cnc3ccccc32)C1	104642166	QTJRTZZZOZKBGA-LSDHHAIUSA-N	287.407	2.956	0	50	CFAA	
C[C@@H]1CC(C)(C)CN1C(=O)c1cccnc1OCC(F)F	412785201	RTCBLGYTOVFHCG-SNVBAGLBSA-N	298.333	2.986	0	50	CFAA	
Cc1ccc2c(c1)N(CC(=O)Nc1c(C)n[nH]c1C)CCC2	111693613	UGEVZKYVQWMRLD-UHFFFAOYSA-N	298.390	2.726	0	50	CFAA	
CCn1c(=O)c2ccccc2n(Cc2ccc(C)cc2)c1=O	9926702	JNQUDBQDIBXOJU-UHFFFAOYSA-N	294.354	2.540	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	100590853	FYJHKRKDAHXMQJ-MNOVXSKESA-N	291.734	2.717	0	50	CFAA	
CC[C@H]1COCCN1C(=O)Nc1nc2c(s1)CCCC2	115641311	KCFPKXWOUAESGF-JTQLQIEISA-N	295.408	2.665	0	50	CFAA	
COc1ccccc1N1C(=O)[C@@H]2CC(C)=C[C@@H](C)[C@H]2C1=O	100517882	LSBATRZOYAFSTE-LALPHHSUSA-N	285.343	2.787	0	50	CFAA	
C1=C[C@H]2C[C@@H]1C[C@H]2CCN1CCCN(c2ncccn2)CC1	20389410	OCAXAHHKXOHOPQ-IXDOHACOSA-N	298.434	2.591	0	50	CFAA	
COC[C@@H]1CCC[C@@H]1NC(=O)c1ccccc1SC	1074613524	GCDQRSUVPLXNHM-AAEUAGOBSA-N	279.405	2.953	0	50	CFAA	
C[C@@H](O)CCN(C)CCC(=O)c1ccc(Cl)cc1	135666838	VBIWJLLXSWTNJN-LLVKDONJSA-N	269.772	2.616	0	50	CFAA	
Cc1ncsc1CCn1c(-c2cccs2)noc1=O	172295000	SEEVXCFWHSSGSK-UHFFFAOYSA-N	293.373	2.572	0	50	CFAA	
CC(C)c1noc(-c2ccc(N(C)Cc3ccon3)nc2)n1	39399751	QTJGNGNOGWIVMP-UHFFFAOYSA-N	299.334	2.879	0	50	CFAA	
Cc1cc2ncc(-c3cccc(Cl)c3)c(N)n2n1	1406925	NEIKKBPEIRPKQY-UHFFFAOYSA-N	258.712	2.940	0	50	CFAA	
CCCNC(=O)NC(CC)(C(F)(F)F)C(F)(F)F	2975550	QWKYFSQXIUOZHG-UHFFFAOYSA-N	280.212	2.969	0	50	CFAA	biogenic
O=C(NCCOc1ccccc1F)c1cccs1	3083665	GZDDWWLYFHKUQX-UHFFFAOYSA-N	265.309	2.696	0	50	CFAA	
CN(Cc1ccon1)c1nc(-c2ccccc2)ns1	355533739	MUXBUSZYEVYHDN-UHFFFAOYSA-N	272.333	2.830	0	50	CFAA	
c1cc2[nH]ccc2c(-c2noc([C@H]3C[C@@]34CCOC4)n2)n1	329609072	QXNYDFZPICTPEG-MEBBXXQBSA-N	282.303	2.507	0	50	CFAA	
CCc1ncsc1NC(=O)[C@@H](OC)[C@H](C)CC	331065404	PRMQUPBEXSNXBJ-SCZZXKLOSA-N	256.371	2.705	0	50	CFAA	
CSCc1cc(C(=O)N2C[C@@H](C)N[C@H](C)C2)ccc1F	153716658	PMYDHZCOKITPBP-GHMZBOCLSA-N	296.411	2.511	0	50	CFAA	
Cc1cc(CCCC(=O)N2C[C@@H](C)N[C@H](C)C2)c(C)s1	154275158	TVIVTQXOYLOKAZ-VXGBXAGGSA-N	294.464	2.896	0	50	CFAA	
CC(C)(C)C[C@@H]1CCN(C(=O)Nc2ccnnc2)C1	333696476	CSEPDFJMSYXLIH-NSHDSACASA-N	262.357	2.767	0	50	CFAA	
Cc1cc(NCCCOc2ccccc2)n2nccc2n1	72411016	LMUHEPHBEGSELS-UHFFFAOYSA-N	282.347	2.919	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)n1	373972470	GCPHAPLQCJXXQJ-CYBMUJFWSA-N	296.378	2.613	0	50	CFAA	
Cn1ccnc1C(=O)N1CCC[C@H]1c1ccc(F)cc1	215289224	FDOHGWAWSGCLPQ-ZDUSSCGKSA-N	273.311	2.537	0	50	CFAA	
C[C@H](C1CC1)N(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1	241776827	RTAJWLIATTVDJQ-CHWSQXEVSA-N	282.428	2.974	0	50	CFAA	
C[C@H](Cc1ccc(Cl)cc1)C(=O)N(C)Cc1cc[nH]n1	339370339	TUZBTIDWDYSZOU-LLVKDONJSA-N	291.782	2.900	0	50	CFAA	
Cc1ccnc(N2CCC[C@H](c3nccn3CC3CC3)C2)n1	95503969	YFTKOPBLTMPCOQ-HNNXBMFYSA-N	297.406	2.776	0	50	CFAA	
Cc1ocnc1C(=O)NC1(c2cc(F)ccc2F)CC1	97137577	YIUZMUNFXPKRPC-UHFFFAOYSA-N	278.258	2.680	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NCC2CC2)CC1	238192445	KYWLSQYEOGCGCX-JOCQHMNTSA-N	268.401	2.822	0	50	CFAA	
Cc1nocc1CNC1(c2ccc(F)cc2)CCOCC1	293550189	KZSYQVBIPMHVRC-UHFFFAOYSA-N	290.338	2.918	0	50	CFAA	
CCCc1nc(C(=O)N[C@H]2COC3(CCCC3)C2)cs1	91985382	WZTWTDNEWKCOOW-LLVKDONJSA-N	294.420	2.927	0	50	CFAA	
CCN1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1	91690474	JTIHEFYZKWQTKC-UHFFFAOYSA-N	286.419	2.911	0	50	CFAA	
Fc1cnccc1N1CCCN(C2CCCC2)CC1	95502446	MCRCKMMNBAPVLA-UHFFFAOYSA-N	263.360	2.675	0	50	CFAA	
Fc1cccc(-c2nc3c([nH]2)CCN(c2ncccn2)C3)c1	97475111	ARAIYUBXQNVUQR-UHFFFAOYSA-N	295.321	2.569	0	50	CFAA	
CCCN1C[C@H]2CC[C@@H]1CN(c1cnc3ccccc3n1)C2	95390078	YWRAULDSKRQJKH-HUUCEWRRSA-N	296.418	2.940	0	50	CFAA	
Cc1ncc(C(=O)N2CCCC[C@@H]2c2cccn2C)c(C)n1	181527663	ICRWJYNLUYWWFA-MRXNPFEDSA-N	298.390	2.799	0	50	CFAA	
CCc1c([C@@H](C)NC[C@]2(O)CCOC2)oc2ccccc12	182074083	YPAHDPQOXBJPJQ-SJKOYZFVSA-N	289.375	2.797	0	50	CFAA	
Cc1cn(-c2ccccc2)nc1C(=O)NCc1cccnc1	184589302	VCVWAIIZSRJKGS-UHFFFAOYSA-N	292.342	2.506	0	50	CFAA	
O=C(C[C@@H]1CCOC1)NC1(Cc2ccc(Cl)cc2)CC1	534634887	ZDHIRWNYAVQEGJ-ZDUSSCGKSA-N	293.794	2.958	0	50	CFAA	
COCC1(CNC(=O)[C@H]2CC[C@H](C)CC2)CCC1	578326663	ASGPTOSSNZJOTG-JOCQHMNTSA-N	253.386	2.746	0	50	CFAA	
C[C@@H](NC(=O)N1CC[C@@H](O)C1)c1cccc2ccccc12	584890374	PDQJGQVOPQCVNX-TZMCWYRMSA-N	284.359	2.677	0	50	CFAA	
c1ccc(C2(c3n[nH]c([C@H]4CCCO4)n3)CC2)cc1	820420183	CCIVLFYFBFLTCR-GFCCVEGCSA-N	255.321	2.736	0	50	CFAA	
CCCN1CC[C@@H](NC(=O)c2ccc3oc(C)cc3c2)C1	670467790	PYLVTZFZHZKMKS-OAHLLOKOSA-N	286.375	2.955	0	50	CFAA	
O=C(CCCc1cccnc1)Nc1ccc2nccnc2c1	1357636028	MCMBIDGXZAHKQJ-UHFFFAOYSA-N	292.342	2.986	0	50	CFAA	
O=C(CC[C@H]1C(=O)Nc2ccccc21)NCc1ccccc1	888105495	FAVWVMQRYJPIGU-OAHLLOKOSA-N	294.354	2.819	0	50	CFAA	
Oc1cc(C2CC2)nc(SCCOCC(F)(F)F)n1	170088368	LUMLNOMVNJMXGL-UHFFFAOYSA-N	294.298	2.731	0	50	CFAA	
C[C@H]1CN(c2cccc(C(F)(F)F)n2)CCCO1	171046682	UUMNOABPALDRAX-VIFPVBQESA-N	260.259	2.716	0	50	CFAA	
Cc1ccc2cc(C(=O)N[C@H]3CCC[C@@H]3CCO)ccc2n1	189102645	FTBWLTCGYAZAHK-CJNGLKHVSA-N	298.386	2.824	0	50	CFAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)c1cncnc1N)CC2	192385652	VPSJETRIJNTUEC-OAHLLOKOSA-N	296.374	2.600	0	50	CFAA	
COc1cccc(CN2CC[C@H](c3cnn(C)c3)C2)c1F	192955009	DHLPKDNSQKBKKX-LBPRGKRZSA-N	289.354	2.557	0	50	CFAA	
CCn1cc(OCC(=O)Nc2ccc(F)cc2Cl)cn1	193554586	NSGAWQDAYNNZLV-UHFFFAOYSA-N	297.717	2.713	0	50	CFAA	
CC(C)(O)CCn1ccnc1-c1ccncc1Cl	1857719873	WHXKBKJSDGSNBP-UHFFFAOYSA-N	265.744	2.760	0	50	CFAA	
CCc1cnc(C)nc1N(C)CCC[C@H]1CCCO1	1704351106	NTHPSVMDEHXLDA-AWEZNQCLSA-N	263.385	2.743	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)Nc2nc(C)ncc2Cl)n1	1704304441	FSQNDGYZBVHVHF-VIFPVBQESA-N	279.775	2.752	0	50	CFAA	
COc1nc2ccccc2cc1-c1cccc(N)n1	1875246525	AOYIDPPQSYQCPG-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
COCc1ccc(CN2CCS[C@H]3COCC[C@H]32)cc1	230126794	BYCWYPMBQKYTDI-CVEARBPZSA-N	293.432	2.539	0	50	CFAA	
CN1C[C@H](CN2CCC(c3ccccc3)CC2)CCC1=O	1772811666	WZSRPQUHWFEKKR-OAHLLOKOSA-N	286.419	2.734	0	50	CFAA	
Cc1ccc(C)c(OC[C@H](O)CN2CCC[C@H](C)C2)c1	5446865	VXWCVTFAHVMOOZ-GOEBONIOSA-N	277.408	2.775	0	50	CFAA	
CC(C)N1CCC(NC(=O)C2CCCCC2)CC1	12382491	UKUJRQLRFCGUQI-UHFFFAOYSA-N	252.402	2.556	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2c(C)cccc2C)c1	12983607	FHLUHAIAJUVTPC-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
Cc1cc(O)c2cc(C(=O)Nc3ccncc3)ccc2n1	13724261	IHURPUPOTHENHX-UHFFFAOYSA-N	279.299	2.896	0	50	CFAA	
CC(C)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl	14958042	AGPYBUWVYLQKPG-FZMZJTMJSA-N	278.783	2.786	0	50	CFAA	
COc1ccc(CCC(=O)Nc2ccc(OC)nc2)cc1	15616777	BLIMNBGSOIMXFA-UHFFFAOYSA-N	286.331	2.670	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)NC(C)(C)COCc2ccccc2)O1	225598136	PHJBLYFPCHNGET-DZGCQCFKSA-N	291.391	2.666	0	50	CFAA	
N#Cc1cnc(N2CCC[C@H](c3cn[nH]c3)C2)c(Cl)c1	114709165	DOZMMCAAXMEDNF-NSHDSACASA-N	287.754	2.714	0	50	CFAA	
CCc1ccc(C(=O)N(C)C[C@H]2CCn3ccnc3C2)cc1	328619334	FTDRGWRPZVDEDI-HNNXBMFYSA-N	297.402	2.780	0	50	CFAA	
O=C(c1c[nH]cc1-c1ccccc1)N1CC[C@H](CCCO)C1	457127071	WKNYBVMBHNQEEQ-AWEZNQCLSA-N	298.386	2.916	0	50	CFAA	
C[C@H](C[C@@H]1CCCCN1C)N[C@H](C)c1cccnc1	1875275031	QPBFWQBXWLRSSM-FMKPAKJESA-N	261.413	2.995	0	50	CFAA	
C=CC(=O)N[C@H]1CCCOc2c(Cl)cccc21	888098395	BYXHSARLXQOLNL-NSHDSACASA-N	251.713	2.856	0	50	CFAA	
CCCC(=O)OCc1snc(OC)c1Br	888099299	GDXRPAGOFBOSBB-UHFFFAOYSA-N	294.170	2.758	0	50	CFAA	
CCC1(C(=O)Nc2cc(-c3ccoc3C)on2)COC1	1775988641	QZKFLTSSYKKFOQ-UHFFFAOYSA-N	276.292	2.608	0	50	CFAA	
COC1(c2ccc(NC(=O)CC(C)C)cn2)CCOCC1	1775988950	UGRWAGGHGHHTKU-UHFFFAOYSA-N	292.379	2.718	0	50	CFAA	
CCOC(=O)[C@@]1(C)CCCN(C(=O)OC(C)(C)C)C1	39351820	MXJSGZQOVOWWST-AWEZNQCLSA-N	271.357	2.587	0	50	CFAA	in-vitro
CCn1cc(CN(C)Cc2nc(C)c(C)s2)cn1	88599830	DMPJPYVRUQXCGK-UHFFFAOYSA-N	264.398	2.608	0	50	CFAA	
CCn1ccnc1CN1CCC[C@@H]1c1cccnc1	336798313	DNIQTIUYZGYXFK-CQSZACIVSA-N	256.353	2.635	0	50	CFAA	
CCn1nc(-c2nn3c(C(C)C)nnc3s2)cc1C	36559220	PHXLXJLNZRRGPU-UHFFFAOYSA-N	276.369	2.501	0	50	CFAA	
c1cnc2nc(OCCOC3CCSCC3)ccc2c1	2325801505	LMFBRKHWYVHBSQ-UHFFFAOYSA-N	290.388	2.921	0	50	CFAA	
O=C(Nc1ccc2c(c1)C(=O)OC2)NC1CCCCC1	186366	MZRFLVDSUVHOHB-UHFFFAOYSA-N	274.320	2.811	0	50	CFAA	
CCC(=O)c1c(CC)nn2c3ccccc3n(C)c12	189084	FSEOONVKFJQMEO-UHFFFAOYSA-N	255.321	2.981	0	50	CFAA	
CCOC(=O)Nc1sc(C)c(C)c1C(=O)OC	253596	GELFUEDGXDCQKE-UHFFFAOYSA-N	257.311	2.720	0	50	CFAA	
CC(=O)c1sc(NC(=O)c2ccoc2C)nc1C	433846	IRHHPHQWBVEJNH-UHFFFAOYSA-N	264.306	2.808	0	50	CFAA	
Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2	2526884	LZAXPYOBKSJSEX-GOSISDBHSA-N	292.338	2.863	0	50	CFAA	in-vivo
NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N	2556119	MQYJPACEBWKWEH-UHFFFAOYSA-N	252.726	2.750	0	50	CFAA	in-vivo
COCCNCCCOc1ccc(Cl)cc1C	2930904	BANAINPWRQTYFI-UHFFFAOYSA-N	257.761	2.653	0	50	CFAA	
COc1ccc(CCC(=O)NCc2ccccc2OC)cc1	3284112	KWTVAHALSUZSAJ-UHFFFAOYSA-N	299.370	2.953	0	50	CFAA	
Cc1ccc(C(=O)[C@@H]2N=C(N)O[C@H]2c2ccccc2)cc1	6681982	ZVFNZNKNGPKDAP-HOCLYGCPSA-N	280.327	2.633	0	50	CFAA	
CC[C@H](C)NC(=O)c1cc2cc(Cl)ccc2oc1=O	6704057	NASBVLWNFPSAFN-QMMMGPOBSA-N	279.723	2.975	0	50	CFAA	
COc1ccc(NC(=O)Nc2ccccn2)c(OC)c1	6715584	LIPSQIAUQIFDDS-UHFFFAOYSA-N	273.292	2.743	0	50	CFAA	
CC(C)[C@@H](S[C@H](C)CO)C(=O)N1CCCC[C@@H]1C	225391677	QYIZMJDNVNGTKS-YNEHKIRRSA-N	273.442	2.526	0	50	CFAA	
C[C@]12CCCN1C(=O)N(C[C@H]1C[C@H]1c1ccccc1)C2=O	225338597	KBEQOSINLXLRGI-JKIFEVAISA-N	284.359	2.607	0	50	CFAA	
CC[C@@H](C)C(=O)N(CCCO)Cc1ccc(C)s1	55154274	XGKLAETYAYQIMC-LLVKDONJSA-N	269.410	2.814	0	50	CFAA	
CN(C)/C=C/C(=O)Oc1ccc(Cl)cc1Cl	3125185	FSYRWMDDQZQZGH-AATRIKPKSA-N	260.120	2.974	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	100620837	RSZAPKZAQHTLQC-XUXIUFHCSA-N	269.344	2.839	0	50	CFAA	
O=C1c2cccnc2CN1Cc1cc(-c2ccccc2)n[nH]1	65385821	NZSLTOYJELMROI-UHFFFAOYSA-N	290.326	2.628	0	50	CFAA	
CN1CCC[C@H](CCNC(=O)C(C)(C)c2ccccc2)C1	67435199	FOKWVTLCHXKNQQ-OAHLLOKOSA-N	288.435	2.812	0	50	CFAA	
c1ccc2oc(N3CCC[C@H](c4ccn[nH]4)C3)nc2c1	67821110	WGICWBYJVJVOML-NSHDSACASA-N	268.320	2.935	0	50	CFAA	
Cc1cncc(N2C[C@H](c3ccccc3)[C@@H]3COCC[C@@H]32)n1	328592823	FGNGUJFAKHPMTA-IKGGRYGDSA-N	295.386	2.794	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2sc(CO)cc2C1	36473231	ZDBZERHPDYWTBK-UHFFFAOYSA-N	269.366	2.534	0	50	CFAA	
COc1ccc(F)c(CN(C)C2CCOCC2)c1F	216260456	MZKNCFGPYPZAEL-UHFFFAOYSA-N	271.307	2.584	0	50	CFAA	
CN1CCC(CNc2ncnc3c(F)cccc23)CC1	241157322	JWURWAODPYXKPB-UHFFFAOYSA-N	274.343	2.523	0	50	CFAA	
COc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1	65356350	ULNRXYBOLUMBSM-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
CN(CCc1ccccn1)C(=O)c1cnc2c(c1)CCCC2	215747144	LDHRZMFXEIIYPV-UHFFFAOYSA-N	295.386	2.670	0	50	CFAA	
Cc1cc(NCCCc2c(C)noc2C)n2nccc2n1	72428054	JHLSLAQFUWHMPC-UHFFFAOYSA-N	285.351	2.687	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@](C)(C(=O)O)C1)c1ccccc1F	237543626	WEHFTZLGSLENFM-BZNIZROVSA-N	293.338	2.643	0	50	CFAA	
CCc1nnc(CN(CC)CC[C@H](C)SC)o1	216366206	DWRWSZPTHNSMOR-JTQLQIEISA-N	257.403	2.596	0	50	CFAA	
Cc1ccn(C)c1C(=O)NC[C@H]1CSc2ccccc21	334652808	NEIBHURVLOFELP-LBPRGKRZSA-N	286.400	2.953	0	50	CFAA	
CSc1ccc(C)c(NC(=O)CC[C@H]2CCC(=O)N2)c1	450422742	WADLFMPHWZKSGB-LLVKDONJSA-N	292.404	2.714	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(Cc3n[nH]c(C)c3Cl)C2)n1	215332170	ZRYYZDBGLXEYGD-GFCCVEGCSA-N	293.802	2.632	0	50	CFAA	
O=C(Nc1cccc2cnccc12)[C@@H]1CCn2ccnc2C1	158279711	MBHBCICYHDCRNC-GFCCVEGCSA-N	292.342	2.632	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C(=O)N2CCc3ccccc32)no1	336549435	JOLZCIVCJRMHLI-AWEZNQCLSA-N	298.346	2.698	0	50	CFAA	
COc1ccc(CCCC(=O)N(C)C2CCOCC2)cc1	74449381	GHNLHPQAWGFXON-UHFFFAOYSA-N	291.391	2.655	0	50	CFAA	
COc1ccc([C@H](CCO)Nc2ccnc(C3CC3)n2)cc1	176960583	WQQZLODXDCQBTE-HNNXBMFYSA-N	299.374	2.898	0	50	CFAA	
CCCCCOc1ccc(-c2n[nH]c(=O)cc2N)cc1	48564162	VLYSQGRUSLORCK-UHFFFAOYSA-N	273.336	2.588	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCC(=O)NCc1ccon1	81058215	FCINZWIVZIOPEC-GFCCVEGCSA-N	288.347	2.883	0	50	CFAA	
Cc1ccc(-c2ccc(CN3CCC[C@@H](C(N)=O)C3)cc2)o1	222830229	YBSVWAIBNMQNHA-MRXNPFEDSA-N	298.386	2.952	0	50	CFAA	
CCCCN(Cc1ccncc1)C(=O)c1cnc(CC)nc1	95388883	NNOXGSCNFVLTJO-UHFFFAOYSA-N	298.390	2.877	0	50	CFAA	
COCc1cc(CN2CCCCC[C@@H]2CO)ccc1OC	97436981	XNWZFPALVSXPEO-MRXNPFEDSA-N	293.407	2.579	0	50	CFAA	
CCOC(=O)Cc1ccc(F)c(C(F)(F)F)c1	95634618	OVMPWSMXJCXSOH-UHFFFAOYSA-N	250.191	2.950	0	50	CFAA	
CC(=O)c1cnc(NCc2cc(C(C)C)no2)nc1C	92028043	CWJWWLBBZNTNOS-UHFFFAOYSA-N	274.324	2.711	0	50	CFAA	
CC[C@@]1(CO)CCCN(Cc2ccc(OC)c(F)c2F)C1	92107065	ORAYTWVAAZCMRW-MRXNPFEDSA-N	299.361	2.958	0	50	CFAA	
Cc1ncnc(N[C@@H](C)CCCC(C)(C)O)c1C	91794138	FUQLUFHRYLFNOQ-JTQLQIEISA-N	251.374	2.835	0	50	CFAA	
CN(C)Cc1csc(CN2CCC[C@H](N(C)C)CC2)c1	97831171	WAEKZAIDHILBQU-HNNXBMFYSA-N	295.496	2.726	0	50	CFAA	
O=C(NCC[C@H]1CCOC1)C12CC3CC(CC(C3)C1)C2	344269371	MFKZGTAFPHJDPJ-ORVZXPRGSA-N	277.408	2.746	0	50	CFAA	
CC(C)[C@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1	343092535	FCYQHFBNCDHPPX-GBJTYRQASA-N	265.397	2.839	0	50	CFAA	
CC[C@@H](O)CN[C@@H](c1ccc(OC)cc1)C(C)C	182051178	PIZVUHKMJMEDQM-UKRRQHHQSA-N	251.370	2.753	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)CCc1ccc(O)cc1	183668567	KLSDEFGPUURIFR-UHFFFAOYSA-N	287.363	2.816	0	50	CFAA	
COc1cc(C(=O)N[C@H](c2cccnc2)C(C)C)ccn1	534577629	RTKPXOXZQGTTIU-HNNXBMFYSA-N	285.347	2.612	0	50	CFAA	
CN(C[C@@H](O)c1ccccc1)C[C@@H]1C[C@H]2C=C[C@H]1C2	299872846	RKZYJICXORMJNZ-QSPRXWTASA-N	257.377	2.864	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)Nc1ccccc1N=S(C)(C)=O	1332495474	MFHBSOINIIYTCW-VHSXEESVSA-N	266.366	2.640	0	50	CFAA	
CC1=NO[C@](C)(C(=O)Nc2cccc(-c3cnc[nH]3)c2)C1	952970933	QFRDPWLCRFSPNT-HNNXBMFYSA-N	284.319	2.570	0	50	CFAA	
Cc1cc(C)cc(C[C@@H](C)NC(=O)C2(O)CCCC2)c1	170005813	DMCRNKMVVYXOIX-CQSZACIVSA-N	275.392	2.656	0	50	CFAA	
CC(C)N[C@@H]1CCCN(C(=O)c2ccc3cccnc3c2)C1	639636095	XMFCNEVWFIVKNZ-MRXNPFEDSA-N	297.402	2.837	0	50	CFAA	
CC(C)(C)[C@@H](CO)NC(=O)/C=C/c1ccc2ccccc2n1	192862843	FZVMOYQEUAPYMD-SIFUEBAJSA-N	298.386	2.771	0	50	CFAA	
CC(C)(CC(=O)N1CCC[C@@H](C(=O)O)C1)c1ccccc1	195541348	FBEMDBQASAMVGH-CYBMUJFWSA-N	289.375	2.678	0	50	CFAA	
CC[C@H](NC(=O)Nc1c(C)cccc1C)C(OC)OC	583652011	XYZUHMQHRGFSIW-LBPRGKRZSA-N	280.368	2.822	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)/C=C(\C)c2ccccc2F)C1	585086625	DTFQDVRSPMSNFE-UELRPHRMSA-N	290.382	2.687	0	50	CFAA	
C[C@@H](c1cccc(Br)c1)N1CCOCC1	156340217	KDWFLFIFJDRZLP-JTQLQIEISA-N	270.170	2.842	0	50	CFAA	
c1ccc(CO[C@@H]2CCCN(Cc3ccoc3)C2)nc1	1506417931	MAJBVFLGKDGVHD-MRXNPFEDSA-N	272.348	2.856	0	50	CFAA	
Cc1cc(CN[C@@H](C)[C@@H]2CCOC2)cc(Cl)n1	225639792	ZGVHFOZGICWHPV-CMPLNLGQSA-N	254.761	2.558	0	50	CFAA	
CCOC(=O)N1CCC(N[C@H]2CCCC[C@@H]2C)CC1	757778	AGBGGHRFDZPEFJ-JSGCOSHPSA-N	268.401	2.776	0	50	CFAA	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccccc1	4484393	JDTVWPKUSSVTKG-XHDPSFHLSA-N	269.300	2.854	0	50	CFAA	
C[C@@H](c1ccc(Cl)cc1)n1cc(C(C)(C)N)nn1	640991042	RWNRVTPRGWAWCH-VIFPVBQESA-N	264.760	2.735	0	50	CFAA	
CC(C)NC(=O)NCC12CC3CC(CC(C3)C1)C2	4829998	COJLEMRHHZNVND-UHFFFAOYSA-N	250.386	2.910	0	50	CFAA	
CC(C)c1nc([C@H]2CCCN2C[C@H]2CCCCO2)no1	248205008	ZIYKBCVFRRYYKV-CHWSQXEVSA-N	279.384	2.899	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1F)c1ccncc1	5636356	WRWQWFWZRIAGKI-LLVKDONJSA-N	258.296	2.641	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2	5897990	ZWCXVWGOYYFBCS-UHFFFAOYSA-N	298.386	2.940	0	50	CFAA	
O=C(Cn1cccn1)N1CCC[C@@H](CCc2ccccc2)C1	12314695	QCZOKGWAGQRKQO-KRWDZBQOSA-N	297.402	2.755	0	50	CFAA	
COc1cc(OC)cc(C(=O)N[C@H](C)c2ccncc2)c1	12383959	PFLHMUKQZPVGEH-LLVKDONJSA-N	286.331	2.590	0	50	CFAA	
C[C@@H]1CC(=O)c2cn3nc(-c4ccccc4)nc3nc2C1	16652603	CFXXDNVEAMFOMP-JTQLQIEISA-N	278.315	2.556	0	50	CFAA	
CC[C@@H](C)N1CCN(Cc2cccc(OC)c2OC)CC1	19499943	YRLUVLNNALIZOV-CQSZACIVSA-N	292.423	2.620	0	50	CFAA	
Cc1c[nH]nc1CN1CCO[C@H](c2ccc(F)cc2F)C1	368109947	DANKCHBCEGSHEE-HNNXBMFYSA-N	293.317	2.570	0	50	CFAA	
C[C@@H](N)C(=O)N(C)C1c2ccccc2-c2ccccc21	157396252	GHQLLTDVFORJHO-LLVKDONJSA-N	266.344	2.562	0	50	CFAA	
O=C(O)CCc1cccc(NC(=O)C[C@H]2CCCCO2)c1	157816906	ARXDBZDMYVOUHY-CQSZACIVSA-N	291.347	2.602	0	50	CFAA	
CC[C@@](C)(O)c1cc(C(=O)Nc2cccc(F)c2)no1	901389695	HJGJWIVQXGTTSE-CQSZACIVSA-N	278.283	2.684	0	50	CFAA	
CCn1nc(C2CC2)cc1C(=O)N1CCCc2ncccc21	905746363	VVLJUQAQKUXDDQ-UHFFFAOYSA-N	296.374	2.768	0	50	CFAA	
COC[C@H](Nc1cc(C)nc(N)n1)c1cccc(Cl)c1	808173432	IQSOXZGYJGCGFA-LBPRGKRZSA-N	292.770	2.820	0	50	CFAA	
CCn1nc(C)c(CN(C)Cc2cc(C)nnc2C)c1C	931380363	OQXWSLQQTODVSY-UHFFFAOYSA-N	287.411	2.559	0	50	CFAA	
CC(C)(NC(=O)NCC1CC1)c1nc2ccccc2[nH]1	1875280234	DYACKYBRMPOERA-UHFFFAOYSA-N	272.352	2.507	0	50	CFAA	
C[C@@H](c1ccccc1F)N(C(=O)/C=C/CN(C)C)C1CC1	1875375857	PZEOQAVCTFNEMW-PPGNKHEKSA-N	290.382	2.996	0	50	CFAA	
C=CC(=O)N(Cc1cccc(Cl)c1)CC1(CO)CC1	1875382365	ZAPPGMWZKHQJDK-UHFFFAOYSA-N	279.767	2.627	0	50	CFAA	
C=CC(=O)N(c1ccccc1F)C1CCN(CC)CC1	1875378857	GUZYAFHLPZQPJA-UHFFFAOYSA-N	276.355	2.829	0	50	CFAA	
O=C(CSc1nc2ccccc2s1)N1CCC1	264670003	LFSXBYBYXPHYOS-UHFFFAOYSA-N	264.375	2.621	0	50	CFAA	
Cc1cc(C)n(CCN2CCC[C@@H]2c2cccnc2)n1	336821748	JBNKUUUTTCFCJK-MRXNPFEDSA-N	270.380	2.732	0	50	CFAA	
COCc1ccc(CN[C@@H](C)[C@H]2CCCOC2)cc1	339086805	YWQGCLVEEJHZFW-BBRMVZONSA-N	263.381	2.738	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H](C)NC1CSCCSC1	584903093	AZARKEFTJWHARC-VIFPVBQESA-N	285.482	2.536	0	50	CFAA	
Cc1occc1-c1noc([C@@]23CCCC[C@@H]2NCC3)n1	904721389	MKGCOWHVDYEHLL-SWLSCSKDSA-N	273.336	2.812	0	50	CFAA	
Cc1cc(NC(=O)c2cnn3cccc(C)c23)c(O)nc1C	2100545138	HTFMCMJPHJUBRL-UHFFFAOYSA-N	296.330	2.612	0	50	CFAA	
O=C(CNc1cc(Cl)nc2sccc12)NCC1CC1	2325775460	OAOSFUUTECFZDG-UHFFFAOYSA-N	295.795	2.888	0	50	CFAA	
CCOC(=O)CN1CCC(Cc2ccccc2)CC1	208038	XUPQGPHSQHXQQJ-UHFFFAOYSA-N	261.365	2.504	0	50	CFAA	
Cc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)o1	250168	BKLJDUSPYLPCJM-JTQLQIEISA-N	271.272	2.791	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1C	257798	UZTGKQOXEBMFBI-UHFFFAOYSA-N	278.329	2.547	0	50	CFAA	
COc1ccc(CNC(=O)c2cccc(OC)c2)cc1	290320	NXHXGUQSOXBDAN-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
O=C(O)c1cn(-c2ccccc2)c(=O)c2ccccc12	1402400	BALOZOOEIKLLSQ-UHFFFAOYSA-N	265.268	2.689	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@@H](C(=O)O)C1	2576613	KEWYECRQALNJJM-OLZOCXBDSA-N	291.347	2.722	0	50	CFAA	
COc1cc2c(cc1-c1cccn3ccnc13)OCO2	2356158460	KZYFYGXJAMWRQM-UHFFFAOYSA-N	268.272	2.739	0	50	CFAA	
CNCC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2	3683827	KRECHJOFIBMZAW-UHFFFAOYSA-N	281.359	2.687	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)Nc2nc(C)cs2)[C@@H](C(=O)O)C1	6698490	RILOIBWITMBKQV-QWRGUYRKSA-N	294.376	2.837	0	50	CFAA	
COc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1	10540217	BXJLWNASMJTMND-UHFFFAOYSA-N	290.407	2.547	0	50	CFAA	
COc1cccc(C(=O)NCc2ccccc2C)c1OC	8132451	FFVANWCFNHDOKX-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CCN(C(=O)N(C)Cc1cnn(CC)c1)c1ccccc1	225387745	OGTZXXLCKFWMAF-UHFFFAOYSA-N	286.379	2.981	0	50	CFAA	
CCOc1ccccc1CN(CC)Cc1ncc[nH]1	55211179	ZWDQKTMAVNOCGD-UHFFFAOYSA-N	259.353	2.831	0	50	CFAA	
CCCCN(Cc1ccccc1C)C(=O)C1(N)CC1	55393275	MUTNBQRDNJYMNG-UHFFFAOYSA-N	260.381	2.615	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cc(Cl)c[nH]1	249684610	DTVAILRFEDWXBT-UONOGXRCSA-N	295.814	2.757	0	50	CFAA	
Cc1c([C@H]2CC(=O)Nc3n[nH]cc32)[nH]c2ccc(F)cc12	67947186	CSUVZJFEECDECJ-JTQLQIEISA-N	284.294	2.813	0	50	CFAA	
C[C@H](Oc1ccc2c(c1)OCO2)c1nc(C2CC2)n[nH]1	65460993	AEWCVIWBBBUFRV-QMMMGPOBSA-N	273.292	2.551	0	50	CFAA	
Cc1cc(-c2sccc2Br)nc(N)n1	168845	KUTYUJWSFOAFHN-UHFFFAOYSA-N	270.155	2.858	0	50	CFAA	
C[C@H]1C[C@H](CNC(=O)[C@H]2CC=CCC2)C[C@@H](C)O1	252523163	BZNULUISAJFCNM-CRWXNKLISA-N	251.370	2.663	0	50	CFAA	
C[C@H]1CCC[C@H](C)N1C(=O)c1cc(C(F)(F)F)n(C)n1	2780596	LSWWROQICQQKCE-IUCAKERBSA-N	289.301	2.842	0	50	CFAA	
CN(CC[C@H]1CCCCO1)Cc1ccccc1C(=O)O	215066592	XVCOWDJBOCRXAI-CQSZACIVSA-N	277.364	2.776	0	50	CFAA	
CC(C)Cc1ccc(CN2CCO[C@@H](CCO)C2)s1	215282679	QKGCJNFHCDHAHB-ZDUSSCGKSA-N	283.437	2.530	0	50	CFAA	
CCc1cc([C@H]2CCCN2C(=O)N[C@@H](C)CC)on1	35511498	RQSYQNHKZKFIKD-CMPLNLGQSA-N	265.357	2.882	0	50	CFAA	
Cc1cc(N[C@@H](C)c2cnn(-c3ccccc3)c2)nc(N)n1	32519407	HOKRLFTYVGASNU-LBPRGKRZSA-N	294.362	2.726	0	50	CFAA	
Cc1cc(NC(=O)c2c[nH]cc2C)ccc1CN(C)C	458286843	OPKWFKDJNKOVET-UHFFFAOYSA-N	271.364	2.945	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@@H]2COc3ccc(F)cc32)o1	334616008	WVPIKIDXNHAVBG-LLVKDONJSA-N	290.294	2.548	0	50	CFAA	
Cc1csc([C@H](C)NC(=O)CCCN2CCCCC2)n1	73313033	YTORVWQMAONPMA-ZDUSSCGKSA-N	295.452	2.895	0	50	CFAA	
CCc1[nH]ccc1C(=O)N1CCC2(CCOCC2)[C@@H]1C	335957440	UGKVQHNOHGGRQX-LBPRGKRZSA-N	276.380	2.608	0	50	CFAA	
Cn1cccc1[C@H]1CCCCCN1C(=O)CC1(O)CCC1	336249094	QXWQDOXRZQJZBK-OAHLLOKOSA-N	290.407	2.774	0	50	CFAA	
Cc1cc(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)oc1C	131442703	OACRKZBPLXVUIS-TZMCWYRMSA-N	265.353	2.687	0	50	CFAA	
COC(=O)[C@H](Sc1ccoc1C)c1cccnc1	131570634	DUOAGHYSJWMZJY-GFCCVEGCSA-N	263.318	2.989	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)CC1CCCC1	48443524	UUYLFDJNSTYUAH-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
Cc1ccc(-c2nncn2C)cc1Br	228238402	ZOQGZEDTPZLINR-UHFFFAOYSA-N	252.115	2.553	0	50	CFAA	
Cc1ccoc1CNC(=O)c1cc(COC(C)(C)C)on1	292185693	WEFHUZPGEMTSDL-UHFFFAOYSA-N	292.335	2.821	0	50	CFAA	
CC(C)N(C(=O)c1ccccc1-c1cnc(N)cn1)C(C)C	96151304	QRUMJLXREGPLGO-UHFFFAOYSA-N	298.390	2.985	0	50	CFAA	
O=C1CCCc2occ(C(=O)N3CCCC4(CC4)C3)c21	295076853	XBOCONUIPRGZIJ-UHFFFAOYSA-N	273.332	2.815	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1Cc1nnc(C2CC2)o1	95354900	RSAPXJMSCOUHAQ-UHFFFAOYSA-N	281.315	2.619	0	50	CFAA	
CN(C)[C@@H]1CCCN(Cc2ccc(-n3cccn3)cc2)CC1	97655503	XVISUGFYYLUPHG-QGZVFWFLSA-N	298.434	2.788	0	50	CFAA	
C[C@H](Cc1ccsc1)N1CC2(CCNCC2)CCC1=O	91663140	KNDAEMMYGXZKJP-CYBMUJFWSA-N	292.448	2.671	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N3CC[C@@H](N(C)C)C3)c(C)c2c1	91270153	AGSKZTIZWLANHW-CQSZACIVSA-N	299.418	2.869	0	50	CFAA	
O=c1[nH]c2ccccc2cc1-c1ccccc1CO	96162557	SVPCDQKHPYQFJA-UHFFFAOYSA-N	251.285	2.687	0	50	CFAA	
O=C(N1CC[C@H](O)C1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2	245339071	QHGSYIYMFTYSCV-DWRORGKVSA-N	299.414	2.629	0	50	CFAA	
C[C@H]1COC[C@@H](C)N1C(=O)[C@H]1CSc2ccccc21	245281280	AMCHVVPDIRUYEU-LOWVWBTDSA-N	277.389	2.512	0	50	CFAA	
Cc1ccc(-n2cnc(C(=O)Nc3ccccc3O)n2)cc1	261490607	NVARDDRSCMNURZ-UHFFFAOYSA-N	294.314	2.534	0	50	CFAA	
CC(C)COc1ccc(NC(=O)NC[C@H]2CCOC2)cc1	299795282	LXFUVDAOLGLLKZ-CYBMUJFWSA-N	292.379	2.879	0	50	CFAA	
COC(=O)c1ccc2c(Br)cncc2c1	498047719	NKPFPFQGYSIGMW-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N[C@@H](C)C2=CCCCC2)o1	828407795	VFYWFBSNJDUCHS-NSHDSACASA-N	261.321	2.567	0	50	CFAA	
CCNc1nc(C)c(C(=O)N(C)Cc2ccoc2)s1	759220747	XANRLXOYLFTFHR-UHFFFAOYSA-N	279.365	2.749	0	50	CFAA	
CCNC(=O)c1cc(NC(=O)C2CCC2)ccc1Cl	952986984	CVHQDTWMNNZBSL-UHFFFAOYSA-N	280.755	2.828	0	50	CFAA	
Cn1cnc2cc(CNCc3ccc(C(=O)O)cc3)ccc21	170090896	KLIZWHUXWJIKAC-UHFFFAOYSA-N	295.342	2.561	0	50	CFAA	
COC(=O)c1cc(CN2CCc3c(F)cc(F)cc32)c[nH]1	170599892	HSBLJAGEFPKPTJ-UHFFFAOYSA-N	292.285	2.642	0	50	CFAA	
CC(=O)N(C)CCOc1ccc(C(F)(F)F)cc1	170605321	ZVWRGGRGQSRQNF-UHFFFAOYSA-N	261.243	2.563	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@H](C3CC3)[C@H]2C2CC2)n1	408520464	GPJPPKAOEYAWJN-UKRRQHHQSA-N	273.380	2.725	0	50	CFAA	
CC1(C)CCC(C)(C)N(C(=O)C[C@H]2CCCNC2)C1	638478008	VQIKPUWFTHPZDA-CYBMUJFWSA-N	266.429	2.803	0	50	CFAA	
COc1ccc(CN(C)C(=O)N[C@H]2CCC[C@H]2F)cc1F	1615627541	IRNBILYVOZZKEX-YPMHNXCESA-N	298.333	2.866	0	50	CFAA	
Cc1ccc(C)c(C(=O)Nc2ccc(C(N)=O)cc2)c1	514764	HIEROFTUACPMDP-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
O=C(/C=C/c1ccco1)N1CCc2ccccc2C1	474108	DDGHLHGGZLYHOR-BQYQJAHWSA-N	253.301	2.878	0	50	CFAA	
Cc1ccc(OCCN(C)C)c(Br)c1	4906756	SXWTZEZQVZMLOV-UHFFFAOYSA-N	258.159	2.698	0	50	CFAA	
COC(=O)/N=c1\[nH]c2ccc(SC(C)C)cc2[nH]1	4245701	SXJIZQPZESTWLD-UHFFFAOYSA-N	265.338	2.664	0	50	CFAA	biogenic,in-vitro
O=CNCCCc1nc2ccccc2n1Cc1ccccc1	13115484	QOJLCZXRFJFOBW-UHFFFAOYSA-N	293.370	2.763	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)Cn2cnc3ccccc32)C1	14737547	YRBLNJBLUPHRJH-STQMWFEESA-N	271.364	2.541	0	50	CFAA	
O=C(C=C1CCC1)N[C@@H]1CCN(c2ncccc2Cl)C1	134792976	UJFLTNACSCXVQG-GFCCVEGCSA-N	291.782	2.540	0	50	CFAA	
Nc1cccc(CNC(=O)OCc2ccccc2)c1	2580930	ODFMBKSFAAEDJV-UHFFFAOYSA-N	256.305	2.695	0	50	CFAA	in-vitro
COCc1cccc(C(=O)N2CCC(c3ccn[nH]3)CC2)c1	125707219	ONVDSPKDKPQPGR-UHFFFAOYSA-N	299.374	2.576	0	50	CFAA	
Cc1oc(C(C)C)nc1C(=O)N1CCO[C@@H](C2CCC2)C1	333993531	LVTOZEYIOITQQR-CYBMUJFWSA-N	292.379	2.748	0	50	CFAA	
CC[C@](C)(O)Cc1cn(-c2ccccc2Cl)nn1	585091480	GCAYBXJAIRBSQJ-ZDUSSCGKSA-N	265.744	2.624	0	50	CFAA	
COc1ccc(-c2nccc(N3CCCC[C@H](O)C3)n2)cc1	1875310527	TUJUMNPOLPCLLN-AWEZNQCLSA-N	299.374	2.503	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)n(C)n1)[C@H]1CC[C@H](C)CC1	1875382226	VNIFQGFHILCYOZ-NNUKFRKNSA-N	275.396	2.822	0	50	CFAA	
CC(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1	12381848	YIGCOBKXPJJZQC-UHFFFAOYSA-N	280.799	2.640	0	50	CFAA	
CC(C)C[C@@H](Nc1ncnc2ccccc12)C(=O)O	64827	ZXCCLHAPTDCVKL-GFCCVEGCSA-N	259.309	2.541	0	50	CFAA	
COc1cccc(NC(=S)NC(=O)CC(C)(C)C)c1	150271	QPHUSUJUTOTSOV-UHFFFAOYSA-N	280.393	2.944	0	50	CFAA	
COc1ccc(CNC(=O)c2ccccc2OC)cc1	290250	WMEXKVQSWCRJAL-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
Nc1cc(N)c(N2CCCCC2)cc1N1CCCCC1	353554	GNLQOMMONCHQTD-UHFFFAOYSA-N	274.412	2.832	0	50	CFAA	
CCSc1ccccc1C(=O)Nc1nncs1	609697	NWLIAQQWXIUFIE-UHFFFAOYSA-N	265.363	2.902	0	50	CFAA	
CCN(C)[C@@H](C(=O)OCC[C@H]1CCCO1)c1ccccc1	245860577	ILXCEDBCNUKKEJ-HZPDHXFCSA-N	291.391	2.792	0	50	CFAA	
C[C@@H](CC(=O)NCc1ccccn1)c1ccccc1	1457046	WLLCBKGODNIVCD-ZDUSSCGKSA-N	254.333	2.892	0	50	CFAA	
CCN(CC)C(=O)C(=O)Nc1cccc2ccccc12	2372006	IRKIYCNBLWYGIY-UHFFFAOYSA-N	270.332	2.647	0	50	CFAA	
CC(C)NC[C@@H](O)COc1ccc(C(C)(C)C)cc1	6667452	BJRJHSIVXVLLHI-CQSZACIVSA-N	265.397	2.722	0	50	CFAA	
CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](c3cccnc3)[C@H]1[C@@H]2C	101636940	ZIVNUWICSJWDPM-LZDOMEQBSA-N	273.376	2.980	0	50	CFAA	
O=C(O)[C@@H](c1ccccc1Cl)N1CCCCC1	8699009	GDPBXLBYEAGHLP-GFCCVEGCSA-N	253.729	2.952	0	50	CFAA	
Fc1ccc(-c2nn3cnnc3s2)cc1Cl	8990662	GWAIHRZRSITDAB-UHFFFAOYSA-N	254.677	2.645	0	50	CFAA	
O=C(O)c1cnn(-c2ccccc2C(F)(F)F)c1	51692508	OXANGZLNHGUGLT-UHFFFAOYSA-N	256.183	2.589	0	50	CFAA	
CCS(=O)(=O)c1ccc(-c2cccnc2OC)s1	67690392	NCPTWZJFSXKFCX-UHFFFAOYSA-N	283.374	2.612	0	50	CFAA	
CCCc1cc(C(=O)N(C)Cc2nccn2CC)ccn1	65424040	ZHAWHIULYDPKSB-UHFFFAOYSA-N	286.379	2.523	0	50	CFAA	
O=C(c1nc(Br)c2ccccn12)C(F)(F)F	170626087	OQLFGXKHHZFCGX-UHFFFAOYSA-N	293.042	2.842	0	50	CFAA	
Cc1cc(NC(N)=S)cc(C)c1Br	45889783	YXZLXZIDXBIPGX-UHFFFAOYSA-N	259.172	2.721	0	50	CFAA	
CC(C)c1csc(C(=O)N2CC[C@@H]3CC[C@H](C2)N3C)n1	67965624	WEOZCSBOEJWETB-NWDGAFQWSA-N	293.436	2.575	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1	136150066	VPBOVSZSXKPASG-SECBINFHSA-N	291.278	2.509	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cccs1	249700020	XEOLJAKNIMBNBW-QWHCGFSZSA-N	278.421	2.837	0	50	CFAA	
Cc1nc(N(C)Cc2cnn(C)c2)ccc1Br	230075381	FGJCHCHEKFWHFM-UHFFFAOYSA-N	295.184	2.522	0	50	CFAA	
COc1ccc(-c2noc(-c3cncs3)n2)cc1	328596305	FJUBQSOHWYTKOU-UHFFFAOYSA-N	259.290	2.869	0	50	CFAA	
CC(C)Nc1cccc(C(=O)N[C@H]2CC[C@H](O)CC2)c1	253370398	QHBKSOLEZUCOMH-CTYIDZIISA-N	276.380	2.540	0	50	CFAA	
c1cc(CCC2CCNCC2)[nH]c1CCC1CCNCC1	71772941	MWWHGEQZDXOISQ-UHFFFAOYSA-N	289.467	2.879	0	50	CFAA	
Fc1cccc(OC[C@@H]2CCCN(c3cnccn3)C2)c1	77299269	KMYRATQHSVJXLL-CYBMUJFWSA-N	287.338	2.911	0	50	CFAA	
COC[C@H]1CCN(Cc2ccc(CCC(C)(C)O)cc2)C1	72421961	PTPVRRHTRRVSKZ-KRWDZBQOSA-N	291.435	2.858	0	50	CFAA	
C[C@H]1COCCN1c1ccc(NCc2ccn(C)c2)cc1	127587662	DEZCARMNJARFEX-AWEZNQCLSA-N	285.391	2.862	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)N2CC[C@H](N)C[C@@H]2C)cc1	236970195	SHJFTEZMWZFQNM-XEZPLFJOSA-N	274.408	2.691	0	50	CFAA	
COc1cccc(Cl)c1C(=O)N1CCC[C@@H]([C@H](C)N)C1	237264975	IQRTWWWZBWUZPL-WDEREUQCSA-N	296.798	2.548	0	50	CFAA	
CCOC(=O)c1c(-c2ccc(O)cc2)csc1N	31829566	VILWSIIEOZJZGX-UHFFFAOYSA-N	263.318	2.880	0	50	CFAA	
CO[C@H](C(=O)N1Cc2ccccc2C2(CCC2)C1)C1CC1	376045005	RCHAUAUIAHKWMX-INIZCTEOSA-N	285.387	2.876	0	50	CFAA	
Cc1cc2c(cc1C)[C@H](C(=O)NC1(CF)CCC1)CO2	335540271	BTFOISMHLHESNI-CYBMUJFWSA-N	277.339	2.788	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N1CCC=C(c2ccncc2)C1	285705261	GRMSMJAXEAVUMT-ZENOOKHLSA-N	286.375	2.511	0	50	CFAA	
COC(=O)c1cc2cccc(Br)c2o1	42270369	BCEPJCGXVNFHHM-UHFFFAOYSA-N	255.067	2.982	0	50	CFAA	
CCc1cccc(CN2[C@H]3CC[C@H]2[C@H](C(=O)O)C3)c1	263573544	MMKBXKCURFUKHT-ZNMIVQPWSA-N	259.349	2.687	0	50	CFAA	
CCCn1ncc(CN2CCN[C@@H](c3ccccc3)C2)c1C	222905839	GGFKDCSQSHTTLW-GOSISDBHSA-N	298.434	2.748	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)C1	239025330	BKNOKSUCUYOJSB-UMNSNSEZSA-N	293.407	2.628	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cn2ccccc2n1	97463703	JRSZCJWAEMNDHH-ZDUSSCGKSA-N	269.348	2.905	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1CN(C)C(=O)[C@H]1CCCCO1	97295266	AMUUVXCGMOBLEM-OAHLLOKOSA-N	293.411	2.608	0	50	CFAA	
CCN(CCN1CCCCCC1)Cc1cnn(CC)c1	97324092	XKOWLXRTPSGCQQ-UHFFFAOYSA-N	278.444	2.601	0	50	CFAA	
Cc1nc(C)c(C)c(NCCCc2cccnc2)n1	95361785	ZTNSMGUVIPOJKX-UHFFFAOYSA-N	256.353	2.842	0	50	CFAA	
CCCn1ncc(CN(C)CCC2CCOCC2)c1C	97173069	GPBUXCOGGBPTIN-UHFFFAOYSA-N	279.428	2.850	0	50	CFAA	
Cc1nccc(N2CCN(Cc3cccc(C)c3C)CC2)n1	184768269	LOCLDUGTZRGAKH-UHFFFAOYSA-N	296.418	2.724	0	50	CFAA	
C[C@@H]1CCCc2ccccc2[C@@H]1NC(=O)c1cc[nH]c(=O)c1	185021372	GRRNYDNLVGOEQF-SJKOYZFVSA-N	296.370	2.818	0	50	CFAA	
O=C(O)c1nnc(-c2cccc(C(F)(F)F)c2)s1	263624106	NKUADGALZBYAMS-UHFFFAOYSA-N	274.223	2.922	0	50	CFAA	
NC(=O)c1ccc(OC(F)F)c(Cl)c1Cl	263623738	KHPRCFNSDYESIW-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
CCn1nc(C)cc1C(=O)Nc1cccc(-n2cccn2)c1	624864445	CMBRPTNTDKIPHU-UHFFFAOYSA-N	295.346	2.649	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)Nc1ccc2cccnc2c1	299789544	ZENAIHWHHIPONO-LBPRGKRZSA-N	285.347	2.783	0	50	CFAA	
CN1[C@H]2CC[C@H]1CC(OC(=O)/C=C/c1ccccc1)C2	101132938	WTIWQHQPUWFUPX-IDZXHDBHSA-N	271.360	2.868	0	50	CFAA	
Cc1ccccc1-n1cc(CN(C)Cc2ccnn2C)cn1	670474147	RYKWCMWMAUFEHJ-UHFFFAOYSA-N	295.390	2.546	0	50	CFAA	
Cc1cc(=O)oc(C)c1C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	685939797	OMMKZGKKDUPSHM-SAXRGWBVSA-N	289.375	2.811	0	50	CFAA	
CC[C@@H]1C=CCN1S(=O)(=O)c1ccc(Cl)s1	952980466	PTAZHAFPBCMVNM-MRVPVSSYSA-N	277.798	2.741	0	50	CFAA	
N[C@@H](C1CCCCCC1)C1(O)CC(CF)(CF)C1	958527903	IMTAIOCXCAUNCN-LBPRGKRZSA-N	261.356	2.734	0	50	CFAA	
CC[C@@H](c1ccc(F)cc1)N1CC[C@H](C(=O)O)C1	86789849	RYFHZWZYYKJACE-AAEUAGOBSA-N	251.301	2.683	0	50	CFAA	
CN(Cc1ccco1)C(=O)[C@@H]1C[C@]12CCOc1ccccc12	276937116	MYPGVAZFVJRBGI-YJBOKZPZSA-N	297.354	2.978	0	50	CFAA	
COc1ccnc(N[C@H]2CCCOc3cc(F)ccc32)n1	302077939	ZABXYEAGZSGJQE-LBPRGKRZSA-N	289.310	2.950	0	50	CFAA	
CC(=O)c1ccc(S(C)(=O)=O)c(N[C@H]2CC=CCC2)c1	170593876	NAVNKCRPCCQUSK-ZDUSSCGKSA-N	293.388	2.813	0	50	CFAA	
C[C@@H]1CC(NC[C@H]2CCO[C@@H]2C(C)(C)C)C[C@@H](C)O1	189238295	LRURMBRTEMRCFQ-BHPKHCPMSA-N	269.429	2.983	0	50	CFAA	
c1ccc(COCCCc2nc(-c3cn[nH]c3)no2)cc1	585120543	UQFGSBKVZSDZPM-UHFFFAOYSA-N	284.319	2.609	0	50	CFAA	
C[C@H](Cc1ncc[nH]1)OCc1ccc2nccnc2c1	1613641091	ALNIGOXLYLRPDT-LLVKDONJSA-N	268.320	2.501	0	50	CFAA	
CCN(CCNc1nccnc1N(C)C)c1cccc(C)c1	1529107200	XIBUZNUTJDBCIX-UHFFFAOYSA-N	299.422	2.789	0	50	CFAA	
c1cncc(-c2nccn2CCc2nccs2)c1	1875246515	AJWWMQKJUQBNKG-UHFFFAOYSA-N	256.334	2.644	0	50	CFAA	
Cc1ncn(C)c1-c1ncnn1Cc1ccccc1Cl	1857736782	VPNWHNWRCNLTKU-UHFFFAOYSA-N	287.754	2.689	0	50	CFAA	
CC[C@]1(C)Cc2c(sc3[nH]c(=S)n(C)c(=O)c23)CO1	5719072	MUVGVQXOGWONJA-CYBMUJFWSA-N	296.417	2.899	0	50	CFAA	
O=C(O)CCn1ccc2cc(Br)ccc21	11731176	FKIYIYFCVDPRAB-UHFFFAOYSA-N	268.110	2.879	0	50	CFAA	
CCCCN1C(=O)COc2ccc(NC(=O)CC)cc21	12295846	OSMJBMLLXRHJPB-UHFFFAOYSA-N	276.336	2.561	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1F	153566408	JNHSILPHORNEMJ-UHFFFAOYSA-N	277.748	2.572	0	50	CFAA	
COc1nc2ccccc2cc1-c1cncc(N)c1	1875250785	HJRKNXDKDOJPGC-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
CC(=O)N1CCCC[C@@H]1CC(=O)N(C[C@H]1C[C@@H]1C)C(C)C	229606726	NMQSRCVOJNREEL-NUEKZKHPSA-N	294.439	2.671	0	50	CFAA	
FC(F)(F)c1cn2c(n1)CC[C@H](CNCc1ccco1)C2	328621645	AOZCPNGKHACMBW-SNVBAGLBSA-N	299.296	2.847	0	50	CFAA	
Cc1noc(C2CCN(C(=O)[C@H]3C[C@H]4CC[C@H]3C4)CC2)n1	363215468	YANLFPNUESPCIF-UBHSHLNASA-N	289.379	2.520	0	50	CFAA	
O=C(Nc1noc2c1CCCC2)[C@@H]1Cc2ccccc21	900781078	TVCMRADHQQGKOS-CYBMUJFWSA-N	268.316	2.832	0	50	CFAA	
C[C@H](O)c1ccc(-c2ccc3c(c2)CC[C@@H](N)C(=O)N3)cc1	906186232	WRBFNCVHSFLKQT-MEDUHNTESA-N	296.370	2.619	0	50	CFAA	
Cc1cc(-c2ccncc2N)cc2c1NC(=O)C2(C)C	1875291663	HWFQXZSCHCSTAJ-UHFFFAOYSA-N	267.332	2.869	0	50	CFAA	
COC(=O)c1c(Cl)ccc(NC(=O)NC2CC2)c1F	1875297439	QBJKPXIMNZHLTP-UHFFFAOYSA-N	286.690	2.550	0	50	CFAA	
CS[C@H]1CCC[C@@H]1NC(=O)CC[C@@H](C)SC	1875256256	TUSDFNIPNYKRKN-VWYCJHECSA-N	261.456	2.918	0	50	CFAA	
Cc1nc2ccc(OC[C@@H]3C[N@]3CC(C)C)cc2o1	1875378902	KWPPZDVBFZOUAN-SJCJKPOMSA-N	260.337	2.855	0	50	CFAA	
COc1ccc2ccc(NCc3nccn3C)cc2n1	1875344928	QPWUQNFEQMWIEA-UHFFFAOYSA-N	268.320	2.589	0	50	CFAA	
CC(C)c1ccc(O)c(C(=O)NC[C@H](O)c2ccoc2)c1	1875316068	SQEGGKSYCSLCTG-HNNXBMFYSA-N	289.331	2.572	0	50	CFAA	
CC(C)c1nc(-c2noc(Cc3cncn3C)n2)cs1	888101989	WOJGZKXHIYCABM-UHFFFAOYSA-N	289.364	2.641	0	50	CFAA	
Cc1ccc(C(=O)N(C[C@H](C)C(=O)O)C2CC2)c(C)c1	237463954	ADBUTKXPIQVYMJ-LBPRGKRZSA-N	275.348	2.629	0	50	CFAA	
CC(C)(C)CCC(=O)N1CC[C@](C(=O)O)(C(F)(F)F)C1	261596890	UJMUMVQHXAWDRG-LBPRGKRZSA-N	295.301	2.678	0	50	CFAA	
Cc1nn(C)cc1C(=O)Nc1ccc(C(F)(F)F)cc1	1428585	XUCGTSFCCPUSPV-UHFFFAOYSA-N	283.253	3.000	0	50	CFAA	
NC1=N[C@@H](c2cc(F)cc(F)c2)n2c(nc3ccccc32)N1	4632321	RODXGCXYVWBKOI-CYBMUJFWSA-N	299.284	2.602	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@](C)(C(=O)O)C1	575631106	XCPMDVSCEXNFGR-NOZJJQNGSA-N	257.330	2.545	0	50	CFAA	
C[C@H](Nc1cnn(CCF)c1)c1cn2c(n1)CCCC2	926753821	KHECEARISQKYFM-NSHDSACASA-N	277.347	2.559	0	50	CFAA	
Cc1ccc(Cl)c(OC[C@@H](O)CNC(C)(C)C)c1	106	HQIRNZOQPUAHHV-NSHDSACASA-N	271.788	2.776	0	50	CFAA	world
CCN(CC)C[C@@H](O)Cn1c(C)c(C)c2ccccc21	96632	CAEWJISHNSVROI-OAHLLOKOSA-N	274.408	2.961	0	50	CFAA	
NC(=O)c1sc2nc(-c3ccccc3)ccc2c1N	113597	GSGCYZMWGQJNNC-UHFFFAOYSA-N	269.329	2.644	0	50	CFAA	
CCOC(=O)c1c(N)sc(C(=O)OCC(C)C)c1C	149865	ROXPYALQVLKBHC-UHFFFAOYSA-N	285.365	2.628	0	50	CFAA	
COc1ccccc1Nc1nc(C)cc(C)c1C(N)=O	194603	DDCUUGCWZQRHSB-UHFFFAOYSA-N	271.320	2.550	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(CCc2ccccc2)C1	214354	YNWLYCAZWWTDFY-KRWDZBQOSA-N	288.435	2.810	0	50	CFAA	
[O-][n+]1onc2c(-c3ccccc3)nnc(-c3ccccc3)c21	224788	WUNSSTSTDJNGMM-UHFFFAOYSA-N	290.282	2.585	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	260745	TWEPEGQCRSXENU-STQMWFEESA-N	277.320	2.525	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1ccc(F)cc1F	304166	RQZWXPKVPKBADJ-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
O=C(NC(=S)NCc1ccc(F)cc1)c1ccccc1	314709	QGHCTEXADJZNBO-UHFFFAOYSA-N	288.347	2.630	0	50	CFAA	
CCCn1c(S)nnc1-c1ccc(Br)o1	2569165	OWJYPMPAOHAKPB-UHFFFAOYSA-N	288.170	2.999	0	50	CFAA	
CCCCn1c(CCNC(=O)CC)nc2ccccc21	2601765	QWXYPOOUBWHQOR-UHFFFAOYSA-N	273.380	2.905	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)NCc1cccnc1	2954814	AZNSXKSYSAYPLN-UHFFFAOYSA-N	292.338	2.930	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CNCc1ccccc1	3121261	FEWAVADKNUBHTQ-INIZCTEOSA-N	271.360	2.525	0	50	CFAA	
CCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1	6701702	PKMXRGPCNUQUOU-UHFFFAOYSA-N	273.288	2.866	0	50	CFAA	
COCCN(C/C=C/c1ccccc1)Cc1ncc[nH]1	55198468	KBFGQSSHSJAYNL-VMPITWQZSA-N	271.364	2.572	0	50	CFAA	
O=c1onc(-c2ccccc2)n1Cc1cccnc1Cl	225536185	GBSWMGPTSWXKLA-UHFFFAOYSA-N	287.706	2.600	0	50	CFAA	
Cc1ncc(CN2CCO[C@H](CC3CCCCC3)C2)cn1	20996733	VLDVFJOSKFWROB-QGZVFWFLSA-N	289.423	2.956	0	50	CFAA	
C(=C/c1ccccc1)\CN1CCN(Cc2cccnc2)CC1	22454641	PXCPPHALDRCARP-WEVVVXLNSA-N	293.414	2.913	0	50	CFAA	
O=C(O)CCCN(Cc1cccc(F)c1)C1CC1	116359965	PFESPCBYMLNQMK-UHFFFAOYSA-N	251.301	2.655	0	50	CFAA	
CN(Cc1n[nH]c2c1CCCCC2)CC1CCOCC1	20149596	SLUXVOYGKINPBV-UHFFFAOYSA-N	277.412	2.537	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@H](NC3CCCCC3)C2=O)cc1	100583577	AOJWIARIDZFUIS-HNNXBMFYSA-N	286.375	2.549	0	50	CFAA	
CCCc1ccc(CN2CCN(c3ccncc3)CC2)o1	65425419	YKNAQGLNTWSJRT-UHFFFAOYSA-N	285.391	2.949	0	50	CFAA	
COc1ccc(C[C@@H]2CN(CCCSC)CCO2)cc1	20999837	PKNPOSBQJSLZKY-MRXNPFEDSA-N	295.448	2.692	0	50	CFAA	
Oc1cc(CC[C@H]2CCCCN2)cc(-c2cnccn2)c1	67920392	SOGQJRZZXFXLHJ-OAHLLOKOSA-N	283.375	2.924	0	50	CFAA	
Cc1cc(N[C@@H]2CCN(C)C2=O)nc2cc(Cl)ccc12	65432749	UADDJAUWICNFEZ-GFCCVEGCSA-N	289.766	2.839	0	50	CFAA	
O=C(O)Cc1cn(-c2ccc(Cl)nn2)c2ccccc12	170001	IDHJLSIRISGRPI-UHFFFAOYSA-N	287.706	2.701	0	50	CFAA	
CCCc1cc(CN(C)C(=O)C[C@H]2C=CCC2)[nH]n1	214988547	NJLSJZKVJAYCOY-LBPRGKRZSA-N	261.369	2.677	0	50	CFAA	
CC(=O)c1ccc2c(c1)CCN(c1nc(C)cnc1C)CC2	253428880	OMXFYBAKQYVXKG-UHFFFAOYSA-N	295.386	2.901	0	50	CFAA	
CCCC1(O)CCN(C(=O)c2cc(C)n(CC)c2C)CC1	360316862	HNXJTBFWUWBJDL-UHFFFAOYSA-N	292.423	2.892	0	50	CFAA	
COc1ccc2nc(C(F)(F)F)nc(-n3ccnc3)c2c1	360892239	CAJAOSKBDHMVBC-UHFFFAOYSA-N	294.236	2.843	0	50	CFAA	
C[C@@H]1CN(CCCC(=O)O)CC[C@@H]1c1ccccc1	131600047	WGQMQPHCCOLJHT-HIFRSBDPSA-N	261.365	2.977	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccccc1S[C@H](C)C(=O)O	236890806	LTBVGTXLEYRNCM-NXEZZACHSA-N	281.377	2.780	0	50	CFAA	
C[C@@]1(NC(=O)c2ccc3cc[nH]c3n2)CC=CCC1	333696925	DGWMLDUXKALENQ-OAHLLOKOSA-N	255.321	2.792	0	50	CFAA	
CCC(=O)N1CCN(C(=O)Nc2cc(Cl)ccc2F)C1	333707465	HXZGQTTXTVDGAL-UHFFFAOYSA-N	299.733	2.523	0	50	CFAA	
c1cc(-c2noc(C3CN(C4CCCCC4)C3)n2)ccn1	333933453	HRNZSLCRYNHAEL-UHFFFAOYSA-N	284.363	2.864	0	50	CFAA	
CCN1CCC[C@H](c2nccn2-c2ccc3cn[nH]c3c2)C1	71762339	ZJFOTERVNAXQGN-AWEZNQCLSA-N	295.390	2.948	0	50	CFAA	
C[C@H]1C[C@H](N[C@H](CCO)c2cccs2)C[C@@H](C)O1	241383083	MSLOZIINFUGZID-YVECIDJPSA-N	269.410	2.717	0	50	CFAA	
Cc1cc([C@@H](NC(=O)[C@@H]2CC=CCC2)C(=O)O)ccc1F	263180715	WYLCCHHSTTZDRX-BXUZGUMPSA-N	291.322	2.732	0	50	CFAA	
C[C@@H]1CN(CC(=O)Nc2ccncc2)[C@@H]1c1ccccc1	177831595	DZQMXWWXQRMGRL-DYVFJYSZSA-N	281.359	2.713	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@H](C)c2cccnc2)no1	82125891	BMLANXGJIWVJTF-LLVKDONJSA-N	273.336	2.855	0	50	CFAA	
Cc1cccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](N)C3)cc2)n1	426722391	GSXVNUKQMJZYKS-CVEARBPZSA-N	295.386	2.667	0	50	CFAA	
O=C(NCc1ccc(F)cc1Cl)[C@H]1CCC[C@H](O)C1	220737011	VJQUBASLNAKHCX-CABZTGNLSA-N	285.746	2.646	0	50	CFAA	
CC(C)[C@@H](NC(=O)CC1=CCCC1)c1nccn1C	426409289	IZLKXJUSHOHIBC-CQSZACIVSA-N	261.369	2.734	0	50	CFAA	
OC1(Cc2ccccc2)CCN(c2nnc(C3CC3)o2)CC1	95369171	RTAAQEAZSHRACJ-UHFFFAOYSA-N	299.374	2.521	0	50	CFAA	
Cc1cc([C@H]2CCCN2Cc2cccc3nonc23)no1	97823266	YTSAHRFSORADGH-CQSZACIVSA-N	284.319	2.856	0	50	CFAA	
Cc1nnc(CN2CCCC[C@@H]2c2ccccn2)s1	299785858	MLTVZQFYDYSMOX-CYBMUJFWSA-N	274.393	2.969	0	50	CFAA	
Cc1csc([C@@H](C)NC(=O)CCc2n[nH]c(C)c2C)n1	584887090	XIHZGDLQHWFWGK-LLVKDONJSA-N	292.408	2.601	0	50	CFAA	
CN1C[C@@H]2CCC[C@H]1CN(C(=O)c1ccc3c(c1)CCC3)C2	670443530	TVTIGFYLAXNOCJ-KSSFIOAISA-N	298.430	2.732	0	50	CFAA	
O=C(C[C@H]1C=CCC1)N1CCC(Oc2ccncc2)CC1	670438463	KUJGOAJFZBUEMF-AWEZNQCLSA-N	286.375	2.808	0	50	CFAA	
CN(Cc1cnc2ccccc2c1)C[C@H]1CCCN1C	243893460	ARLXGUGZQDZAMI-MRXNPFEDSA-N	269.392	2.761	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cnn(C(C)(C)C)c1C=O	1535643118	CSSNAQBMCIBTSW-UHFFFAOYSA-N	267.329	2.798	0	50	CFAA	
Cc1oc2ncnc(NC(=O)[C@@H]3C[C@H]3C3CC3)c2c1C	170024183	URIVPZQYQMBGAX-WDEREUQCSA-N	271.320	2.824	0	50	CFAA	
Cc1nc2ccccc2nc1NC[C@H](CC1CC1)C(=O)O	405419596	PGZKFSLNVLJHHL-LBPRGKRZSA-N	285.347	2.851	0	50	CFAA	
O=C(OCCCOc1cccc(Cl)n1)c1cccnc1	170617247	ZQXSJLPWTQNNOO-UHFFFAOYSA-N	292.722	2.756	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)O)c1cccc(OC(F)(F)F)c1	191840355	OZZQPYSNQPTSCU-QMMMGPOBSA-N	291.269	2.533	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)/C=C(\C)c1ccc(F)cc1F	585086698	ZDCLGCPOOJRCCK-RUNBWSAHSA-N	294.345	2.579	0	50	CFAA	
Cc1ocnc1C(=O)N1CCO[C@@H](c2ccccc2)CC1	1615615589	PGXJQJCKESWLRU-CQSZACIVSA-N	286.331	2.587	0	50	CFAA	
COc1ccccc1CCN[C@H]1CCCC[C@@H]1OC	248061	UCPUZQNWLLHCMH-HOCLYGCPSA-N	263.381	2.785	0	50	CFAA	
Cc1nnc(N2CCC3(CCN(C)CC3)C2)c2ccccc12	1506422586	QOEGUZBSAWTBGU-UHFFFAOYSA-N	296.418	2.860	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2cncc(F)c2)c1C	1529093965	COSWJAQIUCYBDC-UHFFFAOYSA-N	276.315	2.696	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ncccc1C)C2	1704337852	FSNXMGOEKXPXCV-PBHICJAKSA-N	288.391	2.811	0	50	CFAA	
COc1cccc([C@@H](C)NC(=O)c2cccnc2)c1	6725773	FQYPYNIWUKGJMV-LLVKDONJSA-N	256.305	2.581	0	50	CFAA	
C[C@@H](c1ccc(C(=O)C2CCOCC2)cc1)N(C)C	1772805335	LDAFFXNLVZYRJC-LBPRGKRZSA-N	261.365	2.919	0	50	CFAA	
CC[C@@H](C)NC(=O)c1coc(COc2cccc(F)c2)n1	12090920	JAGZWUBJYGPFBJ-SNVBAGLBSA-N	292.310	2.921	0	50	CFAA	
C[C@@H]1CC(=O)c2cnc(N3C[C@H](C)C[C@@H](C)C3)nc2C1	12407520	FTJKLVIDXBWGOG-QJPTWQEYSA-N	273.380	2.724	0	50	CFAA	
Fc1ccccc1CN1CCN(Cc2ccncc2)CC1	19349163	NEYXGUCXEUXWIJ-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
O=C1C(=O)N(C/C=C/c2ccccc2)c2ccccc21	2491410	OJMNUQNZECRSCJ-RMKNXTFCSA-N	263.296	2.929	0	50	CFAA	
CCN=c1ccnc(-c2cnc3cc(F)ccc3c2)[nH]1	1875247850	QVNYEDUXAXUHOC-UHFFFAOYSA-N	268.295	2.685	0	50	CFAA	
CCC[C@H]1CN(Cc2nc3ccccc3[nH]2)C[C@@H]1N(C)C	212816250	YFMFXEUQCPILSZ-BBRMVZONSA-N	286.423	2.725	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)Nc1c[nH]c(=O)c(C)c1	225603087	KCAYWWMWFRECGE-UHFFFAOYSA-N	276.723	2.897	0	50	CFAA	
Cc1cccc(C(C)(C)NC(=O)[C@@H]2CCc3cncn3C2)c1	568876873	TWNCVFQHLGTNAU-CQSZACIVSA-N	297.402	2.805	0	50	CFAA	
CC(C)N1CCN(c2ccc(Br)cc2)CC1	21987167	DLHMZWBUSAXLTO-UHFFFAOYSA-N	283.213	2.980	0	50	CFAA	in-vitro
Cc1cc(NC(=O)CN2CCCC2)c2cccnc2c1C	820368015	WGFWPVPOXRVKCS-UHFFFAOYSA-N	283.375	2.886	0	50	CFAA	
C[C@H](NCc1cc(N(C)C)nc2ccccc12)c1cnc[nH]1	1875285485	OQSUETCIHHDOAQ-LBPRGKRZSA-N	295.390	2.875	0	50	CFAA	
Cc1ccc([C@H]2C[C@H]2NC(=O)CCCC(=O)O)cc1C	1875365258	UWPRQWVUWCMJMR-ZIAGYGMSSA-N	275.348	2.530	0	50	CFAA	
C=CC(=O)N(Cc1sccc1Cl)[C@@H](CC)CO	1875381816	INGJWGZMHUKUTG-VIFPVBQESA-N	273.785	2.687	0	50	CFAA	
O=C(O)c1ccccc1CC(=O)N1CCCCCCC1	135822415	HSANDQPZWYSPKX-UHFFFAOYSA-N	275.348	2.720	0	50	CFAA	
C[C@@H]1CCN[C@H](C)[C@@H]1NC(=O)c1cc2ccccc2o1	261686641	HGEWMQIJZBDPSR-UEKVPHQBSA-N	272.348	2.549	0	50	CFAA	
OC1=NC(=S)S/C1=C\Nc1nc2ccccc2[nH]1	2996612	KMFVXPRBOGNAOH-YVMONPNESA-N	276.346	2.804	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2nccnc2C2CC2)cc1	906412208	XCJITKKXDCFMGN-UHFFFAOYSA-N	283.331	2.680	0	50	CFAA	
COc1cccc(NC(=S)NC2CCCC2)c1	315701	WMROPADNMUNIEW-UHFFFAOYSA-N	250.367	2.924	0	50	CFAA	
COc1ccc(C(=O)n2ccc(C)n2)cc1Br	477264	IEFRDYMRUHNSSE-UHFFFAOYSA-N	295.136	2.651	0	50	CFAA	
CCOP(=O)(OCC)[C@H](O)c1ccc(OC)cc1	2033730	JHWKOXIQEJTXHI-LBPRGKRZSA-N	274.253	2.952	0	50	CFAA	
CCCCOC(=O)COc1cc(=O)oc2ccccc12	2495631	FEIFKUVKPAJEBH-UHFFFAOYSA-N	276.288	2.515	0	50	CFAA	
O=Cc1nc2ccccc2cc1C(=O)c1ccco1	2585809	PNCHURHVMDRFTR-UHFFFAOYSA-N	251.241	2.871	0	50	CFAA	
Cc1cc(C)c(C)c(C(=O)Nc2ncnc3nc[nH]c23)c1C	3604829	BMJQDTHMGPBYIP-UHFFFAOYSA-N	295.346	2.839	0	50	CFAA	
CCOC(=O)C(NC(=O)c1ccccc1)=C(Cl)Cl	4017727	KIDQRYXFVIZCHH-UHFFFAOYSA-N	288.130	2.626	0	50	CFAA	
Cc1cc(C)cc(OC[C@H](O)CN2CCC(C)CC2)c1	4951517	CGQOSPGAKCSQOM-MRXNPFEDSA-N	277.408	2.775	0	50	CFAA	
O=C(O)c1cccc2ncc(-c3ccccc3)nc12	6667007	OIVGUXVBKAIKBI-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	
Cc1nc(CCn2cnc3cc(C)c(C)cc32)no1	7542371	IYBVTIUMULEVDH-UHFFFAOYSA-N	256.309	2.587	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2sc(C)nc2C)cc1	7996335	CBLPFZFYZDXMTK-UHFFFAOYSA-N	289.360	2.971	0	50	CFAA	
Cc1cc(O[C@@H](C)C(=O)NC(C)C)ccc1Cl	8512063	PPHFSFRISWHJAZ-JTQLQIEISA-N	255.745	2.940	0	50	CFAA	
O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1CCc1ccccc1	100779877	IQEVOBUBZVOUDA-ZIAGYGMSSA-N	289.762	2.747	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(-c3ccccc3)n[nH]2)n[nH]1	20998242	OATULXHJMCZFCE-UHFFFAOYSA-N	281.363	2.740	0	50	CFAA	
CCc1ccccc1O[C@@H](C)C(=O)NCc1ccncc1	20453046	MQUVUMGELXXZSV-ZDUSSCGKSA-N	284.359	2.728	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN(C2CCCC2)CC1	100610177	WWMADOQKXVKTKF-JYJNAYRXSA-N	260.425	2.759	0	50	CFAA	
c1ccc2cc(OCCCCN3CCNCC3)ccc2c1	20272699	XDFIXKPTFXWCKT-UHFFFAOYSA-N	284.403	2.904	0	50	CFAA	
CC(C)Oc1ccc([C@@H](C)NCC(=O)N2CCCC2)cc1	135715788	ZKCLFPGGSCMWJJ-CQSZACIVSA-N	290.407	2.747	0	50	CFAA	
CC(=O)c1cc(CN(C)Cc2nncn2C(C)C)cs1	65417424	GJBLENNOIWSLOQ-UHFFFAOYSA-N	292.408	2.755	0	50	CFAA	
CC(C)CN1CC[C@@H](CNC(=O)c2ncoc2C(C)C)C1	67674457	GVYMHGNMQFPTSQ-ZDUSSCGKSA-N	293.411	2.506	0	50	CFAA	
COc1cc(NC(=O)N2C[C@H](C)[C@H]2c2ccccc2)ncn1	120137530	ZMFPYIOJUZPJTR-NHYWBVRUSA-N	298.346	2.710	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)NC[C@H]1CCCO1	252452462	KGGNOKVESWPHHD-KBUPBQIOSA-N	282.428	2.925	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCn2cccc2[C@H]1C	171795639	QPQVTYUCTJVSSD-ZWNOBZJWSA-N	286.379	2.535	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](C)CN2Cc2nnc(C)o2)c1	328587301	XZAVMWHTUYPXKU-IAQYHMDHSA-N	287.363	2.970	0	50	CFAA	
O[C@@H]1CCN(CCc2ccc(F)c(F)c2)C12CCCC2	433317742	LYTDTWWTASSIFP-OAHLLOKOSA-N	281.346	2.887	0	50	CFAA	
Cc1cccc(CNC(=O)C[C@@H]2CCCCN2C)c1C	215950109	DLURQGUFRVQFBQ-INIZCTEOSA-N	274.408	2.794	0	50	CFAA	
C[C@@]12CC=CC[C@]1(c1ccccc1)CS(=O)(=O)C2	71785842	KFJGNOHKCCNQNH-LSDHHAIUSA-N	262.374	2.709	0	50	CFAA	
CC[C@H](C(=O)N(C)c1cc(C)cc(C)c1)N1CCCC1=O	174222436	XOWHTFJNRYLRFG-OAHLLOKOSA-N	288.391	2.667	0	50	CFAA	
O=C(N[C@H]1CCC[C@H]1Cc1ccc(F)cc1)c1cnc[nH]1	223843353	QTQYIBJKSZCELS-JSGCOSHPSA-N	287.338	2.690	0	50	CFAA	
COC(=O)CCC12CC=CCC1(C(=O)OC)CC=CC2	45028073	HIOYDAQPBXFIFV-UHFFFAOYSA-N	278.348	2.785	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2[C@H]1O	44831032	RLWZMXCQUSZXSY-CHWSQXEVSA-N	263.337	2.560	0	50	CFAA	
COc1cc(-c2cccc([C@@H](C)OC)c2)nc(OC)n1	426544288	DNKKEAFEOALKST-SNVBAGLBSA-N	274.320	2.868	0	50	CFAA	
CC1=C(C)[C@@H](O)N(CCc2c(C)[nH]c3c(C)cccc23)C1=O	334163460	SYMLDPVDVUEQRV-QGZVFWFLSA-N	298.386	2.824	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)Cc1cncnc1)C(C)(C)C2	294358973	VSFVAASYJFUFRH-UHFFFAOYSA-N	295.386	2.691	0	50	CFAA	
CC(C)(C(=O)N1C[C@@H](CO)[C@H](c2ccsc2)C1)C1CC1	291832807	LISYJVHYVLAKGI-JSGCOSHPSA-N	293.432	2.719	0	50	CFAA	
Cc1nc2ncc(-c3ccc4c(c3)OCCO4)cc2[nH]1	96131286	XSIVJYUBCAFSMR-UHFFFAOYSA-N	267.288	2.705	0	50	CFAA	
COC(=O)/C=C/c1cccc(OC(F)(F)F)c1F	97757044	CCGPEHAIMNQRMD-AATRIKPKSA-N	264.174	2.911	0	50	CFAA	
COc1cccc([C@@H](C)NC(=O)CCCc2cn[nH]c2)c1	97657334	TVWWOOHTMVLDHF-GFCCVEGCSA-N	287.363	2.618	0	50	CFAA	
COc1nc2c(cc1-c1nc(-c3ccncc3)no1)CCC2	96151260	JAFVZBXHQYPBEA-UHFFFAOYSA-N	294.314	2.691	0	50	CFAA	
CCCN1C[C@H]2CC[C@@H]1CN(c1nnc(C(C)C)s1)C2	95386241	CPCDFXNOCWWKIF-CHWSQXEVSA-N	294.468	2.972	0	50	CFAA	
Cc1cc(C)c(C(=O)Nc2ccc3nc[nH]c3c2)c(O)n1	344961380	CRROYAXIBBVRIV-UHFFFAOYSA-N	282.303	2.533	0	50	CFAA	
c1ccc([C@@H](NCc2cn[nH]c2)c2nccs2)cc1	624218661	VOSZOWMVJKMXDT-CYBMUJFWSA-N	270.361	2.745	0	50	CFAA	
O=C(NCc1cccc(Cl)c1F)NC1CCC1	534652184	VOXMIFFDMPZJBZ-UHFFFAOYSA-N	256.708	2.831	0	50	CFAA	
CSc1ccc(CN2CCCC[C@@H]2CO)cc1	209973	RZUHXZACPYLNOG-CYBMUJFWSA-N	251.395	2.755	0	50	CFAA	
Cc1ccc2c(NC(=O)N(C)CCN(C)C)cccc2n1	299781554	RILAEXJCDGBOEK-UHFFFAOYSA-N	286.379	2.569	0	50	CFAA	
COc1cc(CS(=O)(=O)c2ccc(C(C)C)cc2)on1	585136468	HOAYYMXNTPQUTL-UHFFFAOYSA-N	295.360	2.781	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)[C@H](O)C2CCCCC2)c1	584901016	KVJDTPXBMDEFRC-MRXNPFEDSA-N	290.407	2.598	0	50	CFAA	
Cc1ccccc1OCCC(=O)N1CCC2(CCO2)CC1	584894071	ILCRSDKJHNJAFU-UHFFFAOYSA-N	289.375	2.545	0	50	CFAA	
CCCc1ncncc1C(=O)NCCCC[C@@H]1CCCO1	670438270	MPPRANRZVFSPQU-CYBMUJFWSA-N	291.395	2.508	0	50	CFAA	
CCc1cc2c(NCCc3cc[nH]n3)nc(C)nc2s1	1337252605	NYHQDQXBTJCJIS-UHFFFAOYSA-N	287.392	2.940	0	50	CFAA	
Cc1nc(N[C@H](C)Cc2cc(C)[nH]n2)cc(C(F)(F)F)n1	1548453232	RTFKLDFXMUFJIQ-SSDOTTSWSA-N	299.300	2.878	0	50	CFAA	
Cc1nc(CNCc2coc(-c3ccccc3)n2)n(C)c1C	952983676	WRSVMJFURLIFFH-UHFFFAOYSA-N	296.374	2.982	0	50	CFAA	
CCc1cccc(C)c1NC(=O)COc1cccnc1	169828787	WKLZBJWUUDBTML-UHFFFAOYSA-N	270.332	2.970	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1C(F)(F)F)c1ncc[nH]1	552557744	MGXKTFHNXQDWKA-SECBINFHSA-N	297.280	2.848	0	50	CFAA	
N/C(=N\OCc1cccnc1)c1cccc(Cl)c1	193571323	JUYKAXTWDUSAGN-UHFFFAOYSA-N	261.712	2.572	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)N1CCC[C@]2(CCNC2)C1	564463105	ORZZVLYFMPDLFS-GOSISDBHSA-N	297.402	2.692	0	50	CFAA	
Cc1cc(CNC(=O)[C@]2(C)CC[C@H](C)C2(C)C)ncn1	655032427	VUBKPKFZQIVXQU-ZBEGNZNMSA-N	275.396	2.864	0	50	CFAA	
Cc1csc2ncnc(NCCC3CC(O)C3)c12	577200064	UESFRVAHUJXIEF-UHFFFAOYSA-N	263.366	2.573	0	50	CFAA	
C[C@H](NC[C@@]1(C)C[C@@H]1c1ccccc1)c1ncn(C)n1	583651264	JSILQROFUVGYHF-JGGQBBKZSA-N	270.380	2.660	0	50	CFAA	
COC(=O)COc1ccc(NCc2cccnc2)c(C)c1	585137984	GIHHLBXMZVBVGV-UHFFFAOYSA-N	286.331	2.554	0	50	CFAA	
O=C(NCc1cccc(O)n1)c1cc2occc2s1	679115403	OCATUJFXZPVAAG-UHFFFAOYSA-N	274.301	2.525	0	50	CFAA	
CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H](N)[C@@H]3C2)cn1	1615546207	KRVCEWKTKAIOPW-HBJVGIJOSA-N	273.380	2.517	0	50	CFAA	
C[C@H](O)CN[C@@H](C)c1ncc(Br)cc1Cl	1616037313	ILDVTVYAQQYYPR-BQBZGAKWSA-N	293.592	2.529	0	50	CFAA	
CC(C)[C@H](c1ccccc1Cl)N(C)C(=O)[C@@H](C)N	236718407	ATIKFGGYBGUORR-ZWNOBZJWSA-N	268.788	2.843	0	50	CFAA	
COC(=O)c1cc(I)ccc1Cl	28278727	DLSYOOCTSGXXCP-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	in-vitro
CNCc1nnc(NC[C@@]2(c3ccccc3)CC2(C)C)o1	1772708827	FZBHBSUWQONPHT-MRXNPFEDSA-N	286.379	2.569	0	50	CFAA	
CC(C)N1CN(c2ccc(C(=O)O)cc2)CSC1=S	1857526220	ZZCFWPDRSWHHKN-UHFFFAOYSA-N	296.417	2.848	0	50	CFAA	
Cc1ccc(-c2nn3c(CC(C)C)nnc3s2)cn1	11278980	YRBKEZXQBXATGS-UHFFFAOYSA-N	273.365	2.755	0	50	CFAA	
CN(Cc1ccccc1)C(=O)c1cc(=O)[nH]c2ccccc12	12906418	WDPYUJTUAUKBQA-UHFFFAOYSA-N	292.338	2.800	0	50	CFAA	
Cc1cccc(CN2CCC(C(=O)NCC(C)C)CC2)c1	16607350	TVQBJCUQMGNMPN-UHFFFAOYSA-N	288.435	2.979	0	50	CFAA	
CCN1CCN(Cc2cc(Br)cs2)CC1	19536924	OEZMMFGQDAWMSV-UHFFFAOYSA-N	289.242	2.648	0	50	CFAA	
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1	1529772	MXXWOMGUGJBKIW-YPCIICBESA-N	285.343	2.997	0	50	CFAA	endogenous,investigational
CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccccc2)C1	2169557	PHOIDJGLYWEUEK-AWEZNQCLSA-N	276.380	2.786	0	50	CFAA	in-vitro
N=C(O)[C@H]1CCCN1C(=O)c1ccc2c(c1)CCC=C2	328926597	WNAZLCIUNRPWBI-CQSZACIVSA-N	270.332	2.786	0	50	CFAA	
C[C@@H](O)C1(NC(=O)c2ccc(Cl)c3occc23)CC1	825678091	NQLJZXSSZANNSO-MRVPVSSYSA-N	279.723	2.729	0	50	CFAA	
CC1(C)C(C)(C)C1(C)C(=O)N1CCC[C@@H](n2cncn2)C1	931993158	XGABSVBFTFSMTA-GFCCVEGCSA-N	290.411	2.514	0	50	CFAA	
COC(=O)C1CCC(NCc2cc(F)ccc2F)CC1	237119201	MICXSZFFBPUUTC-UHFFFAOYSA-N	283.318	2.786	0	50	CFAA	
CC[C@@H](NC(=O)CCc1nccn1C)C1CCCCC1	952995814	ZVENVSHHGQFOPV-CQSZACIVSA-N	277.412	2.828	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC=C(c2cnsc2CO)C1	1875283402	RHHRXYYHTHNBPA-UHFFFAOYSA-N	296.392	2.660	0	50	CFAA	
CCc1nc2ccccc2c(C)c1C(=O)N[C@H]1C[C@H](CO)C1	1875319055	XZBQTFUYPBNFON-JOCQHMNTSA-N	298.386	2.606	0	50	CFAA	
O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1CCC12CCC2	1875311038	LBBCMBJKRNAIAR-CDEQTRAXSA-N	291.391	2.861	0	50	CFAA	
Cc1cc(CN(C[C@@H](C)O)c2ccccc2)sn1	1307481009	XKGYHXGVOBGGOE-GFCCVEGCSA-N	262.378	2.839	0	50	CFAA	
CCSC[C@@H](C)N(C)C(=O)c1ccc(N)c(C)c1	170681289	OJPFQQGXGPCWEG-LLVKDONJSA-N	266.410	2.791	0	50	CFAA	
Cc1cc(Cn2cnc3c(C)csc3c2=O)ccn1	584898857	RUWAOUIWDIVRAK-UHFFFAOYSA-N	271.345	2.518	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCCCC1)OC2=O	167250	ZPMLJOGMSKRRBB-CVEARBPZSA-N	279.380	2.511	0	50	CFAA	
O=C(Cc1ccccc1F)NCCc1nc2ccccc2[nH]1	4625324	WGGBAQHHFDPBAD-UHFFFAOYSA-N	297.333	2.603	0	50	CFAA	
Cc1cc(CN=c2[nH]c(-c3cccnc3)cs2)ccn1	2325825621	XJMWPNGUULVERN-UHFFFAOYSA-N	282.372	2.943	0	50	CFAA	
Cc1[nH]nc2ccc(-c3ccc4c(c3)C(=O)NCCO4)cc12	2325862427	TYJJVUKPANSLMM-UHFFFAOYSA-N	293.326	2.661	0	50	CFAA	
O=C(O)c1csc(CN2C[C@H](C3CC3)C[C@@H]2C2CC2)n1	903935386	YJHYFEMIULCLBG-DGCLKSJQSA-N	292.404	2.852	0	50	CFAA	
O=C(Nc1ccccc1)N[C@@H](C(=O)O)c1ccccc1	173208	CYVUIVZXPUMWEB-CYBMUJFWSA-N	270.288	2.634	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ncn(Cc2ccccc2)n1	210652	XFNQYNXYJJDJAC-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)o1	369129	WONBRDAVLBQCCQ-UHFFFAOYSA-N	270.332	2.550	0	50	CFAA	
COCc1nnc(NC(=O)CCCc2ccccc2)s1	380366	CVBYRWWCQRUACU-UHFFFAOYSA-N	291.376	2.646	0	50	CFAA	
CCOC(=O)[C@@H](C(=O)Nc1nccs1)C1CCCCC1	447132	AJNLHBZLBYGBSW-LLVKDONJSA-N	296.392	2.841	0	50	CFAA	
Cc1cc(-c2cccc(C(=O)N(C)C)c2)nc(C)c1C(=O)O	2356157816	SEFTYBTXRITIED-UHFFFAOYSA-N	298.342	2.765	0	50	CFAA	
Cc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1C	6549719	XFMAXWPDQDAEIZ-UHFFFAOYSA-N	285.395	2.650	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1	6731479	SJKUYMBPWONCGH-VIFPVBQESA-N	274.320	2.791	0	50	CFAA	
CCCCNS(=O)(=O)c1ccc(C(C)C)cc1	6732031	ZSDMTECHPLWEPX-UHFFFAOYSA-N	255.383	2.888	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	100842536	FHFDNSMSVKYGND-WMHQRMGPSA-N	295.338	2.591	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NC[C@H]1CCN(C2CC2)C1	247031244	PHNYQWNEOKGUDD-JLSDUUJJSA-N	298.430	2.699	0	50	CFAA	
CCCO[C@H](C)CNC(=O)c1cc(F)ccc1F	67677283	MIXFJFTZXVJJHH-SECBINFHSA-N	257.280	2.510	0	50	CFAA	
CC[C@H](COC)NC[C@H]1CCO[C@@H]1c1ccccc1	328629124	OKXSTZTZAYLWCD-BZUAXINKSA-N	263.381	2.779	0	50	CFAA	
CCc1cc(N(C)Cc2c(C)noc2C)n2nccc2n1	77454033	BXCWVSVGIQGVJF-UHFFFAOYSA-N	285.351	2.533	0	50	CFAA	
CC(=O)N[C@H]1CCN(Cc2ccc(CC(C)C)s2)C1	216517900	QELOYLIAWOUHGH-ZDUSSCGKSA-N	280.437	2.657	0	50	CFAA	
CC1(C)CN(C(=O)NCC2(C3CCC3)CCC2)CC[C@@H]1O	333872274	PPDQZKJHMHMVCR-AWEZNQCLSA-N	294.439	2.759	0	50	CFAA	
O=C(C1CC=CC1)N(Cc1ccncc1)C[C@@H]1CCCO1	76985381	LBALSQCTAKIMOB-INIZCTEOSA-N	286.375	2.555	0	50	CFAA	
CC(C)n1nccc1C(=O)N1CC(C)(C)[C@H]1C1CC1	334402588	ZRLBVMDBJLESPX-CYBMUJFWSA-N	261.369	2.725	0	50	CFAA	
CC[C@@H](COC)NC(=O)N1CCC[C@@H]1Cc1ccccc1	129483660	PZRKQFVGHOBKHT-JKSUJKDBSA-N	290.407	2.828	0	50	CFAA	
O=C(N[C@H]1CC[C@H]1NC1CCCC1)c1ccc2c(c1)CCC2	72447536	AHGDZUCSZLQNGX-MSOLQXFVSA-N	298.430	2.968	0	50	CFAA	
CN(CCC1(O)CCCC1)C(=O)c1cccc(F)c1F	220302742	YSMQSXDNXCJJPE-UHFFFAOYSA-N	283.318	2.732	0	50	CFAA	
CN(Cc1cc(F)ccc1Cl)C1CCS(=O)CC1	225462111	PFCLZQNTVFLOFM-UHFFFAOYSA-N	289.803	2.822	0	50	CFAA	
CN1C(=O)C(F)(F)c2cc(Br)ccc21	225809034	KOFNQZUIDXEHHU-UHFFFAOYSA-N	262.053	2.517	0	50	CFAA	
O=[n+]1c(-c2cc3ccccc3o2)cn(O)c2c1CCCC2	334157390	HXIAHGXBOWUXAO-UHFFFAOYSA-N	283.307	2.932	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)c1cnoc1-c1ccccc1	426370334	GCNQTLNZBSNEBC-UHFFFAOYSA-N	296.330	2.645	0	50	CFAA	
Cc1ncnc(N2CCCN(C3CCCC3)CC2)c1C	91626410	XLTQSXIZIALRKF-UHFFFAOYSA-N	274.412	2.548	0	50	CFAA	
CCC[C@]1(CO)CCCN(C(=O)c2cc(C3CC3)no2)C1	91625817	ICRQHIMLPZEFAB-INIZCTEOSA-N	292.379	2.567	0	50	CFAA	
COc1n[nH]c(-c2cccc([C@@H](C)N3CCCC3)c2)n1	426510865	QFXIVVDNXGVVQQ-LLVKDONJSA-N	272.352	2.637	0	50	CFAA	
Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	238936985	SRXOYRSCUILODG-DDHJSBNISA-N	267.328	2.615	0	50	CFAA	
CC(=O)NCc1ccc(C[C@@H]2COc3ccccc3C2)nc1	91830199	ULMBPHAHPRTMAR-OAHLLOKOSA-N	296.370	2.512	0	50	CFAA	
CCc1ccc2occ(CC(=O)N3CCC[C@@H]3CO)c2c1	97743135	RNYVRQMHLLMSLC-CQSZACIVSA-N	287.359	2.521	0	50	CFAA	
Cc1ccccc1N1NC2(CCC(C)CC2)NC1=O	334160351	BPJQJGSWNZRLSA-UHFFFAOYSA-N	259.353	2.936	0	50	CFAA	
O=[N+]1C(c2ccc3c(c2)OCO3)=CN(O)[C@H]2CCCC[C@H]21	334158884	JRPNCWOLLUULFP-NWDGAFQWSA-N	289.311	2.509	0	50	CFAA	
CC(C)c1cc(-c2nc(-c3ccncc3)no2)no1	95387631	KFTXJMPIEBVANG-UHFFFAOYSA-N	256.265	2.910	0	50	CFAA	
CCSCCC(=O)N1CC(Oc2ccccc2C)C1	91713648	PYUAMANJYJOTQF-UHFFFAOYSA-N	279.405	2.728	0	50	CFAA	
O=C(NC1(CCO)CCCC1)c1cnc2ccccc2c1	297079072	LXHGDSKBSRCDKW-UHFFFAOYSA-N	284.359	2.660	0	50	CFAA	
CCCNc1ccccc1NC(=O)c1ccc(C(N)=O)cc1	183595503	KYPHUNYYXXPSDF-UHFFFAOYSA-N	297.358	2.860	0	50	CFAA	
OC(CNC1CCCCC1)(C(F)(F)F)C(F)(F)F	604221787	AXFPQTAPMKHYHG-UHFFFAOYSA-N	279.224	2.764	0	50	CFAA	
Cc1ccc(CCNC(=O)N(C)C[C@H]2CCCCO2)cc1	265320779	UVWTVULOADSLSK-MRXNPFEDSA-N	290.407	2.748	0	50	CFAA	
COC(=O)c1ccc(C)c(NC(=O)N2CC=C(C)CC2)c1	270134662	YMEXSMAWQBMBJO-UHFFFAOYSA-N	288.347	2.966	0	50	CFAA	
CC[C@H](NC(=O)CN(C)C1CCCC1)c1ccc(C)cn1	299782890	YTCYNGNQBHPKGI-HNNXBMFYSA-N	289.423	2.832	0	50	CFAA	
Cc1cc(C)c(CN[C@H](C)CCn2ccnc2C)cn1	821181569	ADODUGJDJPMHIF-CYBMUJFWSA-N	272.396	2.772	0	50	CFAA	
CCn1ncc(CN[C@H](c2ccc(OC)cc2)C(C)C)n1	408520266	MERPZFFIWNEAMD-INIZCTEOSA-N	288.395	2.794	0	50	CFAA	
Cc1cnc(NC(=O)N2CCSCC[C@@H]2C)s1	191499270	JMOSOFCEKKGORB-QMMMGPOBSA-N	271.411	2.811	0	50	CFAA	
C[C@H]1OCCC[C@H]1C(=O)N(C)c1ccc(Cl)cn1	191899466	JGIIWEKLBNOKGL-MWLCHTKSSA-N	268.744	2.513	0	50	CFAA	
Cc1noc(C)c1N(C)Cc1ccsc1C(=O)O	652416188	MYBABLOGOGZYRI-UHFFFAOYSA-N	266.322	2.688	0	50	CFAA	
O=C(NO[C@H]1CCCCO1)c1cccc2cc(O)ccc12	585131568	ZKVRZIZCEKBKRJ-HNNXBMFYSA-N	287.315	2.733	0	50	CFAA	
Cc1ccc(CN2C[C@H](O)[C@@H](F)C2)c2ccccc12	1615698159	XEQAVIQKMKDIHC-HOTGVXAUSA-N	259.324	2.663	0	50	CFAA	
Cc1ncc(CN(C)CC2CCN(CC(C)C)CC2)cn1	1506420354	DOUAFTMHCXARJW-UHFFFAOYSA-N	290.455	2.585	0	50	CFAA	
COCCCNC(=O)[C@H](C)Oc1ccc(Cl)cc1C	2774370	ASVZKHXOBVQUJX-NSHDSACASA-N	285.771	2.568	0	50	CFAA	
O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1	286854	PLVUIVUKKJTSDM-UHFFFAOYSA-N	254.257	2.798	0	50	CFAA	in-vitro
c1ncc(CN2CCC3(CC2)OCCc2sccc23)[nH]1	1704298722	MLIPCBJLASZJLE-UHFFFAOYSA-N	289.404	2.535	0	50	CFAA	
CCc1cnc(C)nc1NCc1nc(O)c2ccccc2n1	1704297967	BCTJVOWESUNCRZ-UHFFFAOYSA-N	295.346	2.608	0	50	CFAA	
CCc1cnc(C)nc1N[C@@H](CC(=O)O)c1ccccc1	1704330635	YNUHZRSMSLFRMW-AWEZNQCLSA-N	285.347	2.975	0	50	CFAA	
CCCOc1cc(S(=O)(=O)NC(C)C)ccc1Cl	11614119	VTQUQPDPBDLQOJ-UHFFFAOYSA-N	291.800	2.816	0	50	CFAA	
O=C1NC(=O)/C(=C/c2c(F)cccc2Cl)S1	17015190	WXXWPWROXLXBGE-YWEYNIOJSA-N	257.673	2.803	0	50	CFAA	
Nc1cc(Br)c(F)c(C(F)(F)F)c1N	169798171	IFMPVXHKPSFSNN-UHFFFAOYSA-N	273.027	2.771	0	50	CFAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)NCc1cscn1	1857690448	DCIGIVCDLYFKDX-CQSZACIVSA-N	270.357	2.863	0	50	CFAA	
CCN(C)C(=O)c1nc(-c2ccc(F)cc2)[nH]c1C	1857697702	ISTFFXORBUIJJE-UHFFFAOYSA-N	261.300	2.616	0	50	CFAA	
Cc1cccc(-c2nccn2[C@@H]2C[C@H]3OCC[C@H]32)n1	1857733092	VAJUIVWGLAUBFW-IACUBPJLSA-N	255.321	2.603	0	50	CFAA	
C[C@H]1[C@H](C(=O)O)[C@@H](C(=O)O)CC[C@H]1c1ccccc1	245242174	HHOYRRFCILPXRT-XEZLXBQYSA-N	262.305	2.602	0	50	CFAA	
CO[C@@]1(C)C[C@H](NC(=O)C(C)(C)c2ccccn2)C1(C)C	252483911	FKXWGARFEKNVQU-GUYCJALGSA-N	290.407	2.679	0	50	CFAA	
O=C(O)CCc1cccc(NC(=O)C[C@@H]2CCCCO2)c1	157816750	ARXDBZDMYVOUHY-AWEZNQCLSA-N	291.347	2.602	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)NCc2cc(C)nc(O)c2)C1(C)C	911083242	OVTQKRFHOTWCIM-HIFRSBDPSA-N	288.391	2.950	0	50	CFAA	
CC1(C)CN(C(=O)Nc2ccc(C(F)F)cc2)C[C@H]1O	933096365	JFYWPQFXMNPPCL-LLVKDONJSA-N	284.306	2.859	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ncc(C(=O)[C@H]2CCOC2)s1	950757288	PPTSIGAMLVPYIE-QMMMGPOBSA-N	298.364	2.709	0	50	CFAA	
CC(C)C[N@@]1C[C@@H]1COc1cc(Cl)c2c(c1)OCO2	1875379690	UVTZDBPQBRMXBU-HWPZZCPQSA-N	283.755	2.788	0	50	CFAA	
CNc1cc(N2CCC[C@H]2c2ccccc2OC)ncn1	892309664	HYEUTKBNDXEHBG-ZDUSSCGKSA-N	284.363	2.868	0	50	CFAA	
O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@H]1CCC[C@@H]1O	408470383	UQVWMZOSANEJCK-JLLWLGSASA-N	283.755	2.699	0	50	CFAA	
Cc1cccc(-c2nnc([C@H](C)N3Cc4c[nH]nc4C3)o2)c1	2325803518	LTQVGLGYTGFETM-NSHDSACASA-N	295.346	2.845	0	50	CFAA	
COc1ccccc1NC(=S)NC(=O)c1ccccc1	198849	WWVCWCBSLQOPOD-UHFFFAOYSA-N	286.356	2.822	0	50	CFAA	
Cc1cc(OCC(=O)N(C)C)cc(C)c1Br	310982	SKLXJPICNDJQCS-UHFFFAOYSA-N	286.169	2.533	0	50	CFAA	
CCNC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1	384384	NGICWQWFOQOAIF-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
O=C(Cc1ccccc1)NC(=S)Nc1ccccc1	457246	VYSDIOYIPSIOOC-UHFFFAOYSA-N	270.357	2.742	0	50	CFAA	
COc1ccc(Cc2nc(-c3ccccn3)no2)cc1	798371	HWCNFPHKCUXKOE-UHFFFAOYSA-N	267.288	2.731	0	50	CFAA	
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2	804745	IZUMHFWZRIMGRX-UHFFFAOYSA-N	287.290	2.778	0	50	CFAA	
CCOCc1nnc(NC(=O)CCc2ccccc2)s1	2191231	YSPMOBGXDMSYBI-UHFFFAOYSA-N	291.376	2.646	0	50	CFAA	
CC(C)(C)SCCNC(=O)COc1ccccc1	2953285	RRUJJBFXOATJBA-UHFFFAOYSA-N	267.394	2.713	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1C(=O)O)c1cccs1	2953857	BZGFKQQAZFHEEX-VIFPVBQESA-N	275.329	2.937	0	50	CFAA	
O=C(CCc1ccccc1)NCCOc1ccccc1	3155965	GCXJIPCAECGNBS-UHFFFAOYSA-N	269.344	2.814	0	50	CFAA	biogenic
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(F)c(F)c1	4173354	DEHFBAZNHKQZPN-UWVGGRQHSA-N	283.274	2.794	0	50	CFAA	
CCOc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1	6731979	UAQMNNPDEMCBIP-UHFFFAOYSA-N	299.330	2.828	0	50	CFAA	
CC[C@@H](Oc1ccccc1F)C(=O)N1CCCC1	8499237	CHCOGFFJIYVIBS-GFCCVEGCSA-N	251.301	2.606	0	50	CFAA	
c1ccc([C@H]2C[C@@H]2CNc2ncnc3oncc23)cc1	225504077	BQBXZGIDBDSQBR-VXGBXAGGSA-N	266.304	2.833	0	50	CFAA	
Cc1ccc(-c2cc3nc4c(c(O)n3n2)CCC4)cc1	100505634	IACJLKYFKIXRQL-UHFFFAOYSA-N	265.316	2.899	0	50	CFAA	
c1ccc2[nH]c(C3CCN(CC[C@@H]4CCNC4)CC3)nc2c1	420298815	HWNCTIAQJKMRNU-AWEZNQCLSA-N	298.434	2.742	0	50	CFAA	
COc1cccc(CCCN2CC[C@]3(CCOC3)C2)c1	153466501	QBLKKORHPBWOMM-KRWDZBQOSA-N	275.392	2.740	0	50	CFAA	
CC[C@H](NC(=O)Cc1ccncc1)c1cccs1	172685749	LPGBXJLLFLNIDH-LBPRGKRZSA-N	260.362	2.953	0	50	CFAA	
CC(C)c1noc(CN(C#N)c2ccc(F)cc2)n1	252486175	HIKBUMOYJMWROA-UHFFFAOYSA-N	260.272	2.820	0	50	CFAA	
O=C(CC(=O)Nc1ccccc1)Nc1ccccc1	54829	YYAQOJILQOVUSK-UHFFFAOYSA-N	254.289	2.654	0	50	CFAA	biogenic
Cc1cccc(C(=O)Nc2ccccc2C(=O)O)c1	58351	KGPDYIRCCGMCOI-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	
Cc1ccc2c(c1)NC(=O)[C@](Cl)(C(F)(F)F)O2	2192490	PAOUAXDTRKXKSC-SECBINFHSA-N	265.618	2.823	0	50	CFAA	
C[C@H]1[C@H](c2ccccc2)[C@@H]1C(=O)NCc1cccnc1	362329841	JNVVJWOCUSJWRK-APHBMKBZSA-N	266.344	2.748	0	50	CFAA	
O=C(Cn1ccc2ccc(Cl)cc21)N1CCCC1	32071799	HCXBDVOCMKWTJT-UHFFFAOYSA-N	262.740	2.917	0	50	CFAA	
c1ccc(-c2ccnc3nc(-c4ccncc4)nn23)cc1	71375808	IGLHVFDIVVQYQD-UHFFFAOYSA-N	273.299	2.853	0	50	CFAA	
OCc1cc2ccccc2nc1N1CC[C@@]2(CCCOC2)C1	376477686	REWYXXHYCDASIT-SFHVURJKSA-N	298.386	2.734	0	50	CFAA	
CCC1=NO[C@@H](C(=O)N(C)Cc2sccc2C)C1	71771521	GDKOOGYYOUESTB-LLVKDONJSA-N	266.366	2.570	0	50	CFAA	
c1csc(-c2noc(-c3cn4cccnc4n3)n2)c1	32533076	ADPNDRQDPWSVAW-UHFFFAOYSA-N	269.289	2.508	0	50	CFAA	
CCCc1ccc(CN2CCC[C@H](N(C)C)C2)o1	216094933	ZACBQMHEMLQSBF-ZDUSSCGKSA-N	250.386	2.758	0	50	CFAA	
CCCc1ccc(CN2CCC[C@@](O)(CN(C)C)CC2)o1	72161008	LERDGMWGEGIJHY-KRWDZBQOSA-N	294.439	2.511	0	50	CFAA	
CCOC1(C(=O)Nc2nc3ccccc3[nH]2)CCCC1	283778348	CGFATHNKRSLPAW-UHFFFAOYSA-N	273.336	2.851	0	50	CFAA	
Cc1c(C[C@H](O)CNC(C)C)nc2ccccc2c1C	71771746	ZUPAXDYLHNIRBC-AWEZNQCLSA-N	272.392	2.753	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N(C[C@@H]1CCCO1)[C@H]1CCSC1	241126188	JKEJRKZPWAVFDH-ILXRZTDVSA-N	295.448	2.856	0	50	CFAA	
COc1ccc(C2(C(=O)NCCc3ccc(C)o3)CC2)cc1	221332018	AQZHTDFCKBQNSJ-UHFFFAOYSA-N	299.370	2.987	0	50	CFAA	
CCCc1occc1C(=O)N1C[C@@H]2CCC[C@H]2[C@H]1C(=O)O	263549975	VWXAFQTVCFAVKA-WDMOLILDSA-N	291.347	2.557	0	50	CFAA	
COc1cc(-c2nc([C@H]3CCOC3)no2)ccc1C	96162999	INZXUSJQBCHVFR-NSHDSACASA-N	260.293	2.558	0	50	CFAA	
C[C@H](NC(=O)CCc1csc(N)n1)C1=CCCCC1	97681658	RHEDQGXGZHNIQQ-JTQLQIEISA-N	279.409	2.663	0	50	CFAA	
FC(F)(F)[C@@H](Nc1ccncn1)c1cccnc1	91894240	QMGSAOOFBPOKLS-JTQLQIEISA-N	254.215	2.587	0	50	CFAA	
Cc1nc(-c2ccc(CO)cc2)n(CCc2ccccc2)n1	96148451	AZBBYARYRJUTME-UHFFFAOYSA-N	293.370	2.989	0	50	CFAA	
COc1cccnc1C[C@@H]1COc2c(cccc2OC)C1	95500640	YZKXEEXIBLIDOC-GFCCVEGCSA-N	285.343	2.893	0	50	CFAA	
O=C(Cc1cscn1)N1CCC[C@H]1c1ccco1	96131823	ABNMTRZRPGPAEP-NSHDSACASA-N	262.334	2.642	0	50	CFAA	
Fc1cnccc1N1CCC(c2ccncc2)CC1	95502202	LNHOCMFFAPEXFT-UHFFFAOYSA-N	257.312	3.000	0	50	CFAA	
CCOC(=O)[C@@]1(N2CCCCC2)CCC[C@H](C)C1	96026498	VEMHIJAWDWPELQ-DZGCQCFKSA-N	253.386	2.984	0	50	CFAA	
O=C(CCCc1nc([C@H]2CCOC2)no1)c1ccccc1	96160954	WHYOXASHALXWOP-ZDUSSCGKSA-N	286.331	2.779	0	50	CFAA	
CCCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@@H]1C	95882822	AUMQUVNLMMEFEG-CJNGLKHVSA-N	261.365	2.949	0	50	CFAA	
COc1ccnc(CN(C)CC[C@@H](O)c2ccccc2)c1	244764174	PCPSWIOCBKDYQW-QGZVFWFLSA-N	286.375	2.646	0	50	CFAA	
C[C@]12CC[C@@]3(CO)CO[C@@H](c4ccccc4O1)[C@H]2C3	245377321	JPABUXDNLBKOTH-SLBVQIDZSA-N	260.333	2.688	0	50	CFAA	biogenic
CCc1nsc(N[C@@H](CCO)c2ccc(OC)cc2)n1	181208636	QKCBIBDASCVKAO-LBPRGKRZSA-N	293.392	2.645	0	50	CFAA	
CCS(=O)(=O)c1cccc(F)c1NC(=O)C1CC=CC1	181364120	AXSWPTVMQUKRQD-UHFFFAOYSA-N	297.351	2.524	0	50	CFAA	
Cc1nccn1C[C@@H]1CCCN1CCC(=O)c1ccccc1	182404975	VRIKBHQGLZJQFN-KRWDZBQOSA-N	297.402	2.929	0	50	CFAA	
Nc1ccc(F)c(Br)c1Br	263623897	LQCMQLMIGQGVKH-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	
CCn1nccc1-c1ccc(N2CCCCCC2)nn1	534588331	XTHHDKOMOGEFOB-UHFFFAOYSA-N	271.368	2.740	0	50	CFAA	
CO[C@@H](C)c1ccc(-c2cnc3cc(C(=O)O)nn3c2)cc1	534630550	IEWSKSYSHIIZDN-JTQLQIEISA-N	297.314	2.802	0	50	CFAA	
COc1cc(-c2ccc(Cl)cn2)cc2c1OCCNC2	299789480	YBRVTYBIYIIOOF-UHFFFAOYSA-N	290.750	2.893	0	50	CFAA	
Cc1nnc(NC[C@@H](c2ccccc2C)N(C)C)s1	823652554	DHECCCUYXRRLLJ-ZDUSSCGKSA-N	276.409	2.870	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1	685939622	YVDASYPXKSZZQU-KQTLUZQSSA-N	265.397	2.983	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccccc1F	245227834	QOIBKFSBBOFXBQ-RBJBARPLSA-N	277.295	2.511	0	50	CFAA	
C[C@@]1(C(=O)N2[C@H]3CC[C@H]2CC(CO)C3)C[C@H]2CC[C@H]1C2	1551784332	WFGMNZGGQUUJHV-KDUQRTNCSA-N	277.408	2.575	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1	630174559	KGPSGNLAJBHVAI-KFWWJZLASA-N	287.359	2.646	0	50	CFAA	
CN(C)C1(CC(=O)NCCc2ccccc2F)CCCC1	170598450	PWEORZMLIDAMCZ-UHFFFAOYSA-N	292.398	2.749	0	50	CFAA	
CS[C@@H]1CC[C@@H](N(C)C(=O)c2ccccc2N)C1	170681653	AGSCOZJDLSXTFH-GHMZBOCLSA-N	264.394	2.625	0	50	CFAA	
C[C@H](O)c1cccc(OCCO[C@@H]2CCCCO2)c1	170620302	RUJWSMZEQKODCY-SWLSCSKDSA-N	266.337	2.662	0	50	CFAA	
CC(C)(C)OC(=O)CCC(=O)Nc1ccnn1C(C)(C)C	192289238	YRSSPVZGOCKEAH-UHFFFAOYSA-N	295.383	2.699	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N[C@H]1C[C@H](C(=O)O)c2ccccc21	653328800	NEQDJHDQXGIEFP-UGFHNGPFSA-N	285.343	2.772	0	50	CFAA	
Cn1cnc(CN2CC[C@H](C(F)(F)F)C3(CCC3)C2)c1	660485929	GXSQGSUKSIBAEJ-LBPRGKRZSA-N	287.329	2.975	0	50	CFAA	
Cc1[nH]nc(NC(=O)c2ccno2)c1-c1cccs1	1875249960	NGNKYEFETMWHRZ-UHFFFAOYSA-N	274.305	2.687	0	50	CFAA	
CCOC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1	4025638	AAXKEDUSKXDFJA-UHFFFAOYSA-N	250.685	2.907	0	50	CFAA	in-vitro
CC(C)COc1ccc(NC(=O)CCC(=O)O)cc1	7650051	JDAALRZWVDDMEY-UHFFFAOYSA-N	265.309	2.525	0	50	CFAA	
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1	6699239	XMIWJPZXHPVJCR-WCQYABFASA-N	253.367	2.544	0	50	CFAA	
Cc1nc2ncc(-c3cc(Cl)c(O)cc3F)cn2n1	1772804127	GXGUVUNPHVQTGR-UHFFFAOYSA-N	278.674	2.598	0	50	CFAA	
c1ccc2c(OCCN3CCOCC3)cccc2c1	19639083	RGGDCOHLQXIUIA-UHFFFAOYSA-N	257.333	2.551	0	50	CFAA	
COc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1	16578283	ORBUQVQUKCIDNT-UHFFFAOYSA-N	295.335	2.776	0	50	CFAA	
Cc1ccc(COC[C@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1	16578588	CTVNKDWSXDCUMW-XYJFISCASA-N	291.435	2.850	0	50	CFAA	
CCc1cc(C(=O)NC2CCN(CC)CC2)cs1	16602236	SDUMTUDXRYLLGN-UHFFFAOYSA-N	266.410	2.525	0	50	CFAA	
Cc1cc(-c2cnc3cccc(F)c3c2)nc(=N)[nH]1	1857739159	KWBZZPWHONBOCR-UHFFFAOYSA-N	254.268	2.552	0	50	CFAA	
COc1ccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1	2324862	OPAAZWPTEYZZIW-LBPRGKRZSA-N	295.335	2.736	0	50	CFAA	in-vitro
COCCNc1nc(C(F)(F)F)nc2ccccc12	11990419	WYLCOIDJXDRDGT-UHFFFAOYSA-N	271.242	2.707	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1Cn1cc(C2CCC2)cn1	902762489	DNLIUTXYLIPKHW-UHFFFAOYSA-N	284.285	2.951	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)C[C@H]1CCCC[C@H]1C	1262165451	UNEUFSPZDGWYKF-ZWNOBZJWSA-N	263.385	2.859	0	50	CFAA	
OC[C@@H]1CCCN(c2cc(Nc3ccccc3)ncn2)CC1	853649258	SRYHLAMRLKDWFA-CQSZACIVSA-N	298.390	2.819	0	50	CFAA	
CCCN(CCC)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	1875289822	RNYXGMYNMMRASH-WDEREUQCSA-N	279.384	2.694	0	50	CFAA	
CCC1=NO[C@H](C(=O)NCc2ccc(C(C)C)cc2)C1	1875354484	XRXKMXYCQVPUCA-HNNXBMFYSA-N	274.364	2.981	0	50	CFAA	
Cc1cc(C)cc(C(=O)NCCc2ccns2)c1	881500463	JUDXAWNCVIFDBR-UHFFFAOYSA-N	260.362	2.732	0	50	CFAA	
Clc1cncnc1N1C[C@@H]2C[C@H]1CN2c1ccccc1	882722679	ZFQRCOLXCSHPDM-STQMWFEESA-N	286.766	2.598	0	50	CFAA	
CCOc1ccccc1OCCN1C[C@H](C)O[C@@H](C)C1	20118300	LOLAJLMRGHPMMS-KBPBESRZSA-N	279.380	2.573	0	50	CFAA	
Cc1cccc(C(=O)N2C[C@@H](C(=O)O)CC[C@H]2C)c1Cl	263521897	RILONNROCRSVRE-MNOVXSKESA-N	295.766	2.974	0	50	CFAA	
Cc1cccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)n1	218441498	SGJXJZCXVZDEEU-LSDHHAIUSA-N	250.301	2.833	0	50	CFAA	
CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1	52845	ICBMZBNXZBUEGL-UHFFFAOYSA-N	250.298	2.831	0	50	CFAA	
CN(Cc1cccc(F)c1)C1=NC[C@H](c2ccccc2)N1	2325864030	DZJQRXIHCPZSPY-MRXNPFEDSA-N	283.350	2.958	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ncc(C)s1	373521	ITENTARUJOUWBO-UHFFFAOYSA-N	251.311	2.563	0	50	CFAA	
Cc1ccnc(NC(=O)CC[C@H]2COc3ccccc3O2)c1	376935	KBZCPAZVSMEJRI-ZDUSSCGKSA-N	298.342	2.949	0	50	CFAA	
CC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1	448013	MEBVBFAWNUMLDB-UHFFFAOYSA-N	283.740	2.729	0	50	CFAA	
COc1cc(CO)ccc1OCc1ccc(Cl)nc1	2327189	DHKVHEXDEXPCMV-UHFFFAOYSA-N	279.723	2.815	0	50	CFAA	
CN(C)CCCN(CCCN(C)C)Cc1ccc(F)cc1	2498251	UYWGGDGTRIQWJQ-UHFFFAOYSA-N	295.446	2.531	0	50	CFAA	
CC(=O)CCc1ccc(OCCNCc2ccco2)cc1	4842623	UQKGXFXRKLWJEW-UHFFFAOYSA-N	287.359	2.970	0	50	CFAA	
CC(=O)c1nnc2c(-c3ccccc3)c(C)nn2c1C	4983770	DIXBEEFXLPZECT-UHFFFAOYSA-N	266.304	2.611	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN(C[C@H](C)O)C[C@H](C)O	4988900	RZZINQFSDGIYIW-GQXMGIGRSA-N	269.429	2.743	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2c(C)cccc2C)CC1=O	8270092	XNEJQZXDMJDAFV-CQSZACIVSA-N	288.391	2.891	0	50	CFAA	
Cc1nc(CN(C)Cc2n[nH]c3ccccc23)cs1	20322028	GBFXFUCWWVLPOR-UHFFFAOYSA-N	272.377	2.960	0	50	CFAA	
COCC(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1	67675689	VAQIMMVXPGFKMC-AWEZNQCLSA-N	279.355	2.643	0	50	CFAA	
CSCc1ccccc1NC(=O)c1cncnc1	354723067	XDEWAUTWKBBEPM-UHFFFAOYSA-N	259.334	2.592	0	50	CFAA	
Cc1n[nH]c(C)c1Cc1nc(C(C)C)nn1-c1ccccn1	67606010	ZSSHYRVCIZWGJT-UHFFFAOYSA-N	296.378	2.716	0	50	CFAA	
O=S(=O)(NCC1CCCCCC1)c1ccoc1	331483673	MBAPXGMHWJRLJD-UHFFFAOYSA-N	257.355	2.528	0	50	CFAA	
COc1ccc(C2CCN(Cc3cncn3C)CC2)cc1	363144205	UWILMFFXLZBIJR-UHFFFAOYSA-N	285.391	2.808	0	50	CFAA	
CC(C)[C@H](CC(=O)O)NC(=O)CCc1cccc(Cl)c1	219729110	LQDKOWWKAHVNAY-ZDUSSCGKSA-N	297.782	2.888	0	50	CFAA	
C[C@@H]1CN(c2nc3ccccc3o2)C[C@]2(CCCOC2)O1	253431362	RGAVNBIOVNHLHD-WBMJQRKESA-N	288.347	2.602	0	50	CFAA	
c1ccc(CCCN2CCCN(c3cnccn3)CC2)cc1	77318857	ZBXCVJOFDDKHGG-UHFFFAOYSA-N	296.418	2.622	0	50	CFAA	
O=C(C[C@@H]1CCCN1)N1CCCC[C@H]1Cc1ccccc1	361699569	GXFIFLYDOHDWHH-IRXDYDNUSA-N	286.419	2.752	0	50	CFAA	
COC(=O)c1cc(Cl)cc(NC(=O)c2cc(C)no2)c1	172477134	HPGOGHOHFYGGJU-UHFFFAOYSA-N	294.694	2.675	0	50	CFAA	
CC1(C)C[C@H](NC(=O)c2cccc3ncccc23)CCO1	155714905	YTKLNLSLJULKOB-GFCCVEGCSA-N	284.359	2.922	0	50	CFAA	
CC(C)Cc1ccc(CN2CCO[C@H](CCO)C2)s1	215282633	QKGCJNFHCDHAHB-CYBMUJFWSA-N	283.437	2.530	0	50	CFAA	
CCOC(=O)c1c(Cl)nc(SC)nc1Cl	32182136	HXNWMDJXIPNHBK-UHFFFAOYSA-N	267.137	2.682	0	50	CFAA	
Cc1nccc(NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2CC3)n1	333901073	ZFLRZSKVTMUTFI-RWMBFGLXSA-N	272.352	2.509	0	50	CFAA	
Cn1c(=O)[nH]c2ccc(NC(=O)CC3CCCCC3)cc21	282613776	ROPJIHHYRQZZLS-UHFFFAOYSA-N	287.363	2.776	0	50	CFAA	
CC1(C)C[C@H]1c1noc([C@H]2CCCN(C(=O)C3CC3)C2)n1	241701737	QKUYTQWCWVJLMU-RYUDHWBXSA-N	289.379	2.699	0	50	CFAA	
C[C@@H]1CN(c2nc(-c3ccccc3)ns2)CCCO1	174723923	UNUFCGFSPIGOEU-LLVKDONJSA-N	275.377	2.820	0	50	CFAA	
CCC[C@]1(CO)CCN(CCOc2cccc(C)c2)C1	288861411	PVOONUMUCSQYGO-KRWDZBQOSA-N	277.408	2.858	0	50	CFAA	
Cc1ccc2ccccc2c1C[S@](=O)[C@H](C)C(=O)O	612429332	DNZBBMZQTCPZPW-WYRIXSBYSA-N	276.357	2.870	0	50	CFAA	
O=c1c2cnc3ccnn3c2ccn1C1CCCCC1	40387547	JLOACOSGCODIMN-UHFFFAOYSA-N	268.320	2.549	0	50	CFAA	
COc1ccc(CCOc2ccc(F)cc2)cc1C(N)=O	91459891	JCLOBPWHVBAJOS-UHFFFAOYSA-N	289.306	2.555	0	50	CFAA	
CC[C@@H](C)CNC(=O)N(CC)Cc1noc(C2CCC2)n1	426544678	GWSMGLJHQVXLMC-LLVKDONJSA-N	294.399	2.915	0	50	CFAA	
COc1ccc(Cl)cc1-c1cncc(C(=O)N(C)C)n1	426599794	URCLSAQVGMCHNP-UHFFFAOYSA-N	291.738	2.507	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2cnc(C)s2)C1	91915105	GUBHUTASQRTFBP-GFCCVEGCSA-N	282.409	2.730	0	50	CFAA	
CC(C)C[C@H](NC1CCN(c2ccccc2)CC1)C(=O)O	232611167	IZTAQDJQYZKMAV-INIZCTEOSA-N	290.407	2.744	0	50	CFAA	
Nc1n[nH]c2ccc(-c3ccc(C(=O)O)s3)cc12	142701034	WFIWILRELADYMW-UHFFFAOYSA-N	259.290	2.572	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1CN(C)c1ccncn1	91364637	VDLSBWRRKYUTHZ-UHFFFAOYSA-N	259.357	2.507	0	50	CFAA	
CC(=O)n1nc(C)c2cc(Br)ccc21	90549872	CENOHIFSIOVFMZ-UHFFFAOYSA-N	253.099	2.767	0	50	CFAA	
CC(C)Cn1nccc1NC(=O)N(C)Cc1nccs1	95513087	OTJNRNPFAGFZPE-UHFFFAOYSA-N	293.396	2.660	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@H]1C(=O)O	239309525	HQGWLWWXSRABAP-OBPPPDSMSA-N	297.354	2.702	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)C2CCCC2)C[C@H]1c1ccccc1	91713365	YHESAOVQMKRCOA-LSDHHAIUSA-N	287.359	2.503	0	50	CFAA	
c1ccc(-c2nc([C@H]3CCOC3)no2)c(-c2ncc[nH]2)c1	96136208	ZYDFDBYCUSBSSS-JTQLQIEISA-N	282.303	2.631	0	50	CFAA	
COC(=O)C1=C[C@H]2C(=C(C)C)[C@H]1[C@@]13O[C@@]21[C@H]1CC[C@H]3C1	257346474	JCQIKYNJGLQKSV-IOBBXQRYSA-N	272.344	2.620	0	50	CFAA	
CNc1nc(CN(C)[C@H](C)Cc2cc(C)ccn2)cs1	252501670	UHOFCKSMMNZJFX-GFCCVEGCSA-N	290.436	2.951	0	50	CFAA	
Cc1cc(C)cc([C@]2(c3ccccc3C)NC(=O)NC2=O)c1	536956933	BVOOZNUVCKFFII-GOSISDBHSA-N	294.354	2.695	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)COc2cccc(Cl)c2)[nH]1	534661164	XUKCXXCYLMLAIX-SNVBAGLBSA-N	293.754	2.628	0	50	CFAA	
CN1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1	299793359	GVPVNPZYFVZQDU-DZKIICNBSA-N	259.349	2.587	0	50	CFAA	
Cc1ccc2nc(O)c(CN[C@H](C)c3n[nH]c(C)n3)cc2c1	952992238	YWTHEXVDNMRJFW-SNVBAGLBSA-N	297.362	2.526	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)C1	269288141	SXUPTQXTIAZSII-ZCDTZLGTSA-N	290.382	2.515	0	50	CFAA	
Cc1nnc([C@H](C)N2CC[C@H](C)[C@H](n3ccnc3)C2)s1	170607499	VHHKUNNWRMAQFJ-GMXVVIOVSA-N	291.424	2.687	0	50	CFAA	
Cc1cccc2[nH]c(CN[C@H]3CCc4c[nH]nc4C3)cc12	657394982	YBSFAVKRJPTTHV-ZDUSSCGKSA-N	280.375	2.847	0	50	CFAA	
Cc1ccccc1Cc1c(CO)nc2n1CCCC2	575444799	QXUQZPPVJBJICL-UHFFFAOYSA-N	256.349	2.611	0	50	CFAA	
NC(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1	279112	PXJIGQKRWYJVRW-SECBINFHSA-N	287.190	2.691	0	50	CFAA	
Cc1cccc(OCC(=O)c2ccc(O)cc2O)c1	130911	SWINKNFGLSMXBH-UHFFFAOYSA-N	258.273	2.668	0	50	CFAA	in-vitro
O=C(O)c1c(Cl)ccc(C(F)(F)F)c1C(=O)O	5426605	YCNPWBMRFHFLRE-UHFFFAOYSA-N	268.574	2.755	0	50	CFAA	
CCOC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2	34203629	IYQHIBQJNDNQMQ-CVEARBPZSA-N	288.391	2.739	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)N1CCC[C@@H]1C1(O)CC1	1772816643	QYUBEOMPWWEBJI-CYBMUJFWSA-N	297.757	2.538	0	50	CFAA	
Nc1ccccc1-c1nc(-c2cc(-c3ccco3)[nH]n2)n[nH]1	1775964982	UKHXJYHHAZZQGR-UHFFFAOYSA-N	292.302	2.704	0	50	CFAA	
OC1([C@H]2CCCN2Cc2cccc3cnccc23)CC1	1772815835	ZKGLOEICHXIZPE-MRXNPFEDSA-N	268.360	2.724	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)c1cc(O)nc3cc(F)ccc13)C2	1772804200	JFHPQMSDDWUMJD-XXFAHNHDSA-N	286.306	2.562	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)N1C[C@H]2C[C@@H](O)[C@H]2C1	1772706331	RHOHVVOXRUTSAK-VHDGCEQUSA-N	293.794	2.502	0	50	CFAA	
COc1cccc([C@H](CC(=O)O)NC(=O)c2ccccc2)c1	5059714	CXABBTRWNYRLHV-HNNXBMFYSA-N	299.326	2.641	0	50	CFAA	
CSc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1	13675560	HWPSKUGXCKRYPN-NSHDSACASA-N	285.434	2.829	0	50	CFAA	
Cc1ccccc1NC(=S)NCCCn1ccnc1	13880385	PBPZKVXTHLGTPP-UHFFFAOYSA-N	274.393	2.568	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1	16576543	QSTSWQJZHSFWNM-BETUJISGSA-N	277.364	2.723	0	50	CFAA	
CC[C@@H](Oc1ccccc1C)C(=O)NCc1cccnc1	16580763	JKQLDELFWSENLV-OAHLLOKOSA-N	284.359	2.864	0	50	CFAA	
COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)cc1	19320363	ABGBGSRZKPOAAQ-UHFFFAOYSA-N	272.392	2.741	0	50	CFAA	
c1cc(CN2CCCC2)ccc1CN[C@@H]1CCCOC1	162929845	MZJJWRWCILOSOA-QGZVFWFLSA-N	274.408	2.551	0	50	CFAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccsc1	1857668400	YHTBJYXXRYCQQM-MISXGVKJSA-N	279.361	2.606	0	50	CFAA	
Cc1cnnc(N2CCC(OCc3cccnc3)CC2)c1C	1857668401	GHYVWWFCKRXOHO-UHFFFAOYSA-N	298.390	2.674	0	50	CFAA	
CC(C)n1cc(CN2CC(Oc3ccccc3F)C2)cn1	215184393	RWOYVXIPXGTKAQ-UHFFFAOYSA-N	289.354	2.866	0	50	CFAA	
CCOC(=O)C(=Cc1coc2ccccc12)C(=O)OCC	314644688	MZAQIBTXCIIUOV-UHFFFAOYSA-N	288.299	2.942	0	50	CFAA	
COC(=O)CCCCNC(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21	230149963	COESUFCGRQJJJZ-MGPQQGTHSA-N	296.411	2.692	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC[C@@H]1c1cccnc1	336559844	OFJUFDHJFIVPQL-XHDPSFHLSA-N	298.390	2.889	0	50	CFAA	
COc1ccc(NC(=O)CSC2CCOCC2)cc1	131339203	PJPARJRGBKUVDU-UHFFFAOYSA-N	281.377	2.546	0	50	CFAA	
O=C(Nc1cccnc1)C1(c2ccccc2)CCOCC1	16985147	MBLKLFJRMQYICL-UHFFFAOYSA-N	282.343	2.769	0	50	CFAA	
CON1CCC(NCc2ccnc(-c3ccccc3)c2)CC1	926770909	IEJDDLRPPHBZJT-UHFFFAOYSA-N	297.402	2.864	0	50	CFAA	
C[C@@H](NC(=O)C1(C)CCCC1)C(=O)OCc1ccccc1	847140624	MYNACFRZJRSOEL-CYBMUJFWSA-N	289.375	2.815	0	50	CFAA	
C[C@H](c1cnn(C)c1)c1nc(C2(C(F)(F)F)CC2)no1	952876128	BGQOVBVUBHDSOM-SSDOTTSWSA-N	286.257	2.549	0	50	CFAA	
Cn1c(CO)cnc1SCC1([C@H]2CCCCO2)CCC1	952884305	XIPGXZCAPKLUQC-CYBMUJFWSA-N	296.436	2.744	0	50	CFAA	
CC(C)O[C@H]1CCCN(C(=O)c2ccc(O)c(F)c2F)C1	1875285672	VSHZYCJFOBFMSO-JTQLQIEISA-N	299.317	2.700	0	50	CFAA	
CC(C)(C)N1CC[C@H](Nc2cnc3ccccc3n2)C1	664174988	NFOUVOOUSMTZRF-LBPRGKRZSA-N	270.380	2.915	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)C1CCCCC1	49179	GDZDEBICGBTCRX-UHFFFAOYSA-N	261.321	2.612	0	50	CFAA	
CCOc1ccccc1C(=O)NCc1nc2ccccc2[nH]1	1429948	GBZGDCPOPPQAGB-UHFFFAOYSA-N	295.342	2.892	0	50	CFAA	
CCc1ccc2c(c1)[C@@](O)(c1c[nH]c3ccccc13)C(=O)N2	4869028	WJDNDIGCYISUAZ-GOSISDBHSA-N	292.338	2.918	0	50	CFAA	
COc1ccccc1Nc1ncc(C)c(N(C)C)n1	2100473631	QENAPQDLRUBWIY-UHFFFAOYSA-N	258.325	2.603	0	50	CFAA	
CCOC(=O)c1ccc(C=O)n1Cc1ccccc1	332278	XUMRUIBITWLEQM-UHFFFAOYSA-N	257.289	2.526	0	50	CFAA	
NC(=O)c1ccsc1NC(=O)Cc1ccccc1Cl	1055334	WNLBIMPLTJDLBE-UHFFFAOYSA-N	294.763	2.682	0	50	CFAA	
CC[C@H](OC)C(=O)N1CC(c2ccc(Cl)cc2)C1	412384230	ABBSMWWEMZUKOE-ZDUSSCGKSA-N	267.756	2.691	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2ccccc2)c1	143456	MPJVYKKPZALMPX-UHFFFAOYSA-N	255.273	2.726	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)c1ccc(-n2cnnn2)cc1	272414	HJAWALXDDAGMDY-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
O=C(NC(=S)N1CCCCCC1)c1cccs1	503238	AGTWMIKNYVHBRB-UHFFFAOYSA-N	268.407	2.639	0	50	CFAA	
CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)O)c12	532728	PPSGPOYIPZNDKA-VIFPVBQESA-N	276.288	2.516	0	50	CFAA	
S=C(NCCc1c[nH]c2ccccc12)NCc1ccco1	612470	PTTASMWGVUHLIW-UHFFFAOYSA-N	299.399	2.968	0	50	CFAA	
CCn1nnc2sc(-c3ccccc3)cc2c1=O	1785052	SYNZKNOAIQWKTF-UHFFFAOYSA-N	257.318	2.540	0	50	CFAA	
COc1ccc(CN2CCCCC2)c(OC)c1OC	4987641	RLBOGMKMOGHZTB-UHFFFAOYSA-N	265.353	2.698	0	50	CFAA	
CCC(=O)N[C@H](C)c1nc(-c2ccccc2Cl)no1	4998098	MXHLSFAVDKGDLW-MRVPVSSYSA-N	279.727	2.977	0	50	CFAA	
C[C@H](O)[C@@H]1C[C@H](C)CCN1CCc1cccs1	225345083	YNBWQYZNPYOSMS-DYEKYZERSA-N	253.411	2.772	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CN(C)CCO)o1	225532629	LKIDZYWMCYSDJE-UHFFFAOYSA-N	263.312	2.818	0	50	CFAA	
CC(C)C[C@H](C(=O)O)n1sc2ccccc2c1=O	56665570	WTOCONRTVKSQIG-SNVBAGLBSA-N	265.334	2.735	0	50	CFAA	
CC(C)CN(Cc1ccccn1)C(=O)Cc1ccccn1	55211502	KTGVNFGRHODRTC-UHFFFAOYSA-N	283.375	2.704	0	50	CFAA	
CC[C@@H]1CCCCN1CC(=O)N[C@H]1CCCC[C@@H]1C	248010675	XUUHWBJKVBJCFR-ZNMIVQPWSA-N	266.429	2.946	0	50	CFAA	
C[C@@H](CNC1CCSCC1)N(C)c1ccccc1	65369966	IUIUESPLTQQHJK-ZDUSSCGKSA-N	264.438	2.997	0	50	CFAA	
Cc1ccsc1CN(C)c1ccc(-c2nccn2C)nn1	67674597	GIFRMZVGZHXQQQ-UHFFFAOYSA-N	299.403	2.883	0	50	CFAA	
CN(C)NCc1ccccc1OCCCN1CCCCC1	67612805	ICNNUSJUNVGOKR-UHFFFAOYSA-N	291.439	2.508	0	50	CFAA	
Cc1nc([C@@H](C)N2Cc3ncccc3C2=O)cs1	65506363	ATIWWQMZKYXJTC-MRVPVSSYSA-N	259.334	2.564	0	50	CFAA	
Cc1ccccc1-c1nc(Cn2cc(CCO)cn2)c(C)o1	67850859	XUVQVKAZHZZFGD-UHFFFAOYSA-N	297.358	2.738	0	50	CFAA	
O=C(N[C@@H]1CCOC1)c1c(Cl)cccc1Cl	179218594	ULCKHBDVUVOXLX-SSDOTTSWSA-N	260.120	2.512	0	50	CFAA	
CCOC(=O)c1cnn2c(C(F)F)cc(C(F)F)nc12	374584	KKFSGSBEQKEPGC-UHFFFAOYSA-N	291.204	2.781	0	50	CFAA	
CCCn1nccc1-c1nn2c(C(C)C)nnc2s1	71762397	XRELNPDODNHRFK-UHFFFAOYSA-N	276.369	2.583	0	50	CFAA	
Cc1ccc(C)c(CC(=O)Nc2ccccc2C(N)=O)c1	33359617	NHDSXMSTGYBQQG-UHFFFAOYSA-N	282.343	2.584	0	50	CFAA	
Cc1cccc(NC[C@@H]2CCCN2C(=O)c2ccoc2)n1	369504393	ALBUJPNVSVIDNC-AWEZNQCLSA-N	285.347	2.700	0	50	CFAA	
CC(C)Cc1nc(C(=O)N2CCC[C@@H](C)[C@@H]2CN)cs1	156859837	PUEHJQFWQZRUMQ-YPMHNXCESA-N	295.452	2.541	0	50	CFAA	
c1nc2n(n1)C[C@H](NCc1ccc(C3CCC3)cc1)CC2	339239172	RCZPLBXXFAJBHZ-MRXNPFEDSA-N	282.391	2.650	0	50	CFAA	
CN(C(=O)c1cccc2cccnc12)[C@H]1CCN(C2CC2)C1	334481007	VPXBQNBYTMXXNM-HNNXBMFYSA-N	295.386	2.544	0	50	CFAA	
Cc1nccnc1NCc1ccc(N2CCCC2=O)cc1	32503354	VLELNKAAUKYPAQ-UHFFFAOYSA-N	282.347	2.524	0	50	CFAA	
Cc1nn(C)c(C)c1C[C@@H](C)c1nc(-c2ccncc2)no1	174847695	XHVKCHSCSCTPKR-SNVBAGLBSA-N	297.362	2.828	0	50	CFAA	
Cc1ccc(C2(C(=O)N3CC[C@@H](C(C)(C)O)C3)CC2)cc1	221352913	RZFVBXONVUVCFT-OAHLLOKOSA-N	287.403	2.646	0	50	CFAA	
CCCn1nccc1-c1nc(C)c2c(n1)CCCC2	426583957	HBSVPHLSNGQWGT-UHFFFAOYSA-N	256.353	2.937	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@@H](CC2CC2)C1	135082300	NWNFYESXEUOWQT-NSHDSACASA-N	253.342	2.613	0	50	CFAA	
N[C@H]1CN(Cc2c[nH]nc2C2CCCCC2)C[C@@H]1C1CC1	92022812	PKEPTGQNKFVRFL-CVEARBPZSA-N	288.439	2.627	0	50	CFAA	
CCCc1cc(-c2ccc(N(C)C)nc2)nc(C)n1	426497142	ZWZJIDRGNFTDLE-UHFFFAOYSA-N	256.353	2.866	0	50	CFAA	
Cc1cnccc1CN(C)Cc1[nH]nc(C)c1Cl	97729984	FBQQMOSOCPPSJF-UHFFFAOYSA-N	264.760	2.707	0	50	CFAA	
O=C1CCCC(=O)N1Cc1ccc(F)c(C(F)(F)F)c1	95522827	CSQURJPTWUAVLE-UHFFFAOYSA-N	289.228	2.884	0	50	CFAA	
CCc1ccc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)s1	91779487	FCJAKSJHCYDNBG-AWEZNQCLSA-N	267.394	2.544	0	50	CFAA	
CC[C@@H](C(=O)NC(C)(C)C)N(C)Cc1cccc(O)c1	244874561	XDEIPPIMCRCYRY-AWEZNQCLSA-N	278.396	2.517	0	50	CFAA	
O=C(CN1CCCC1)NC1(c2ccccc2Cl)CC1	534579736	GVUKYEGWNXMNJA-UHFFFAOYSA-N	278.783	2.541	0	50	CFAA	
O=C(C[C@H]1CCOC1)N1CCC(Cc2ccccc2)CC1	362671778	LTBAJTVQIZCNED-QGZVFWFLSA-N	287.403	2.894	0	50	CFAA	
CCC[C@H](C)OC(=O)[C@@H]1[C@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904238	BTEALFIJFVCMEU-IXRFVVGDSA-N	268.353	2.696	0	50	CFAA	
c1ccc2c(c1)CC[C@@H](NCCc1nc(C3CC3)no1)C2	584902769	ZSGMHQDBMSHBAX-OAHLLOKOSA-N	283.375	2.637	0	50	CFAA	
O=C(O)Cc1ccc(CNC(=O)CC2=CCCCC2)cc1	630234471	MRNVTHLHFFFQHZ-UHFFFAOYSA-N	287.359	2.820	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccccc1	168074299	AVAGLVQBFOGTRC-ZNMIVQPWSA-N	259.349	2.904	0	50	CFAA	
C[C@H](O)[C@@](C)(CNc1ncc(F)cn1)Cc1ccccc1	276578048	ARHZVKVCONJREE-BLLLJJGKSA-N	289.354	2.657	0	50	CFAA	
CN(C)C(=O)Cc1ccc(OCc2ccccc2)cc1	90501426	FBNGPYZLDKDFFH-UHFFFAOYSA-N	269.344	2.896	0	50	CFAA	in-vitro
O=C(Nc1ccc(C2CCC2)cc1)N1CC[C@H](CO)C1	278917466	LHYKILOKUOLFQW-LBPRGKRZSA-N	274.364	2.800	0	50	CFAA	
C[C@H]1COC(C)(C)CN1c1nnc(C(C)(C)C)s1	170612223	KARUVJDYROBUMW-VIFPVBQESA-N	269.414	2.839	0	50	CFAA	
O=C([C@@H]1CO1)N1CCc2ccccc2[C@H]1c1ccccc1	219954870	AAMDXXRUDGYKSA-DLBZAZTESA-N	279.339	2.560	0	50	CFAA	
CCc1noc(C)c1CN[C@H]1CCC12CCOCC2	551246126	KGRSATQYHDYWKS-AWEZNQCLSA-N	264.369	2.594	0	50	CFAA	
CCN1CC[C@@H](NCCc2ccccc2F)[C@@H](C)C1	222107674	UWGIMAMCYKMEOJ-XJKSGUPXSA-N	264.388	2.688	0	50	CFAA	
CCOC(=O)CCc1csc(-c2ccoc2)n1	190120760	MGALYIZHUHYOMY-UHFFFAOYSA-N	251.307	2.899	0	50	CFAA	
CCCOc1cncc(-c2ccc3c(c2)NC(=O)CN3C)c1	665188548	VBMRQOJQQGPKSA-UHFFFAOYSA-N	297.358	2.926	0	50	CFAA	
COc1ccc2ncccc2c1NC(=O)[C@@H]1C[C@@H]1C	1615550197	SZEAINWBLBJEGD-GXSJLCMTSA-N	256.305	2.838	0	50	CFAA	
Cc1nscc1[C@H](C)NCC1([C@@H](O)C(C)C)CC1	1615588885	UKFSXNFBTVGGHR-GWCFXTLKSA-N	268.426	2.899	0	50	CFAA	
CCCn1ccnc1CN(C)Cc1ccc(CC)cn1	216033640	VUCFTZDOZIYBHY-UHFFFAOYSA-N	272.396	2.883	0	50	CFAA	
Cn1cnc(C=Cc2nc3ccc(C(=O)O)cc3s2)c1	1857533197	ZHIJNWZVKZZVCC-UHFFFAOYSA-N	285.328	2.898	0	50	CFAA	
CCC(=O)c1ccc(OC[C@@H](O)CNC2CCCC2)cc1	5050881	QTLALZRQGOWUFL-HNNXBMFYSA-N	291.391	2.551	0	50	CFAA	
Cc1ccc(C(=O)NCC(=O)Nc2ccc(C)cc2C)cc1	15354476	UHAJBXSRZKZBNQ-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
O=S(=O)(Cc1ccc(F)cc1)Nc1cccc(F)c1	16579173	JPKBGLNEDILXIU-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
Fc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1	19842458	HRKHQCJGGUJZEE-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
Cc1nc(N(C)Cc2n[nH]c3c2CCCC3)c2[nH]ccc2n1	1857704755	FAPVUEVTLOMCBB-UHFFFAOYSA-N	296.378	2.505	0	50	CFAA	
Nc1cc(Br)cc(Br)c1	399978	RVNUUWJGSOHMRR-UHFFFAOYSA-N	250.921	2.794	0	50	CFAA	in-vitro
C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)CCN	237572422	AQIIAAKTMUTEMA-GHMZBOCLSA-N	268.788	2.639	0	50	CFAA	
Cc1ccc(OC[C@H](C)NC(=O)c2[nH]ccc2C)cc1	797843139	PIZOKHLZUXHNRU-ZDUSSCGKSA-N	272.348	2.829	0	50	CFAA	
O=C(N[C@H]1C[C@@H](C(=O)O)C1)c1cccc(-c2ccoc2)c1	263347893	USBBFVSOUSYBCJ-OKILXGFUSA-N	285.299	2.540	0	50	CFAA	
CCn1cccc(NCc2nn(CC)c3ccccc23)c1=O	902122640	PUVMLMSVJWVQAG-UHFFFAOYSA-N	296.374	2.850	0	50	CFAA	
CC(C)(N)CN1CCC(c2nc3c(s2)CCC3)CC1	904389153	IMAXCOWZNUBWFT-UHFFFAOYSA-N	279.453	2.549	0	50	CFAA	
CCc1cc(N2CCC[C@@](CC)(CO)C2)nc(CC)n1	929084972	QHVXTQZBYUVGFM-MRXNPFEDSA-N	277.412	2.590	0	50	CFAA	
CCn1nncc1CN1CC(C)(C)[C@H]1c1ccccc1	952887466	POTPNIRIBXUTKH-OAHLLOKOSA-N	270.380	2.881	0	50	CFAA	
CCN(Cc1nccn1CC(F)(F)F)c1cc(C)[nH]n1	1875273838	VIOAWCVKIPTYLW-UHFFFAOYSA-N	287.289	2.503	0	50	CFAA	
Cc1csc(-c2nnc([C@H]3CCCCN(C)C3=O)o2)c1	1875279221	GJHTZOYOYZXDQG-SNVBAGLBSA-N	291.376	2.832	0	50	CFAA	
C[C@@H]1CC=CC[C@H]1COC(=O)c1ccnc2[nH]ncc12	1875358454	WXGVEQDHSJRLHK-MNOVXSKESA-N	271.320	2.717	0	50	CFAA	
COC[C@@H]1CCCN(C[C@H](OC)c2ccccc2)C1	253393297	YZNGYNJFPLSVNR-ZBFHGGJFSA-N	263.381	2.733	0	50	CFAA	
Cc1nnc(CN2CCC[C@@H]2c2cccnc2)s1	347002140	UUZRYXRFKKYYRO-GFCCVEGCSA-N	260.366	2.579	0	50	CFAA	
CNc1nc(C(=O)N2CC[C@H]2c2ccc(F)cc2)cs1	857315531	PKHDTKGEZBIUAX-LBPRGKRZSA-N	291.351	2.911	0	50	CFAA	
COc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1	3832542	AXOBGBWRHXHIMP-UHFFFAOYSA-N	295.342	2.544	0	50	CFAA	aggregator
C[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1	284258	WFKSWLOBWYMBJK-LBPRGKRZSA-N	261.346	2.726	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)Nc2cccnc2)c1	316812	BXYUHLSZUAAAQS-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
COc1cccc(C(=O)NCc2ccc(C)cc2)c1OC	364162	TUFUDOFCAUXGMX-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(C(=O)N[C@@H](C)CC)cc1	861755	KDJOPFIQTZLENI-RYUDHWBXSA-N	276.380	2.743	0	50	CFAA	
Cc1cc(C(=O)NCc2ccccc2Br)no1	1052402	XMGPGPNRFCDJTN-UHFFFAOYSA-N	295.136	2.676	0	50	CFAA	
CCC[C@H](CCC(=O)Nc1ccccc1OC)C(=O)O	2301583	GOJIEDADSZRMJZ-LLVKDONJSA-N	279.336	2.915	0	50	CFAA	
Oc1ccc(CCNC(=S)NCc2ccccc2)cc1	4725285	AUSUCLAQCFAYMF-UHFFFAOYSA-N	286.400	2.599	0	50	CFAA	
Cc1ccc(C)c(Cn2c(CNC=O)nc3ccccc32)c1	4810415	VRHHNERZOVJXER-UHFFFAOYSA-N	293.370	2.947	0	50	CFAA	
CCN(CC)CC(=O)Nc1cccc(Br)c1	4993565	JZWCNTHRWJJOLI-UHFFFAOYSA-N	285.185	2.729	0	50	CFAA	
CC[C@H](C)Oc1cccc(NC(=O)CCC(=O)O)c1	9269901	BJAJGLNDTLTUNK-JTQLQIEISA-N	265.309	2.667	0	50	CFAA	
Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)n1	9504942	KHVFYTGMCVAGIT-UHFFFAOYSA-N	279.303	2.990	0	50	CFAA	
CCCN1CCC(N[C@H](c2nccn2C)C(C)C)CC1	65430727	PHRBFNYZRWGUOW-HNNXBMFYSA-N	278.444	2.581	0	50	CFAA	
Cn1ccnc1-c1nccn1CCc1cccc(F)c1	67515036	ZCCWCMRKYZDYLC-UHFFFAOYSA-N	270.311	2.665	0	50	CFAA	
Cc1ccnc(NCCN[C@@H](C)CC(F)(F)F)c1	65370204	DIOVNJRYRXBEMM-JTQLQIEISA-N	261.291	2.732	0	50	CFAA	
COC(=O)CCCNc1ccc(C(F)(F)F)cc1N	2569393	BHMRIWNNVWWWAP-UHFFFAOYSA-N	276.258	2.653	0	50	CFAA	
CC(C)NC[C@@H](O)COc1ccccc1C(C)(C)C	2674824	WMISHXACHUDUEI-CYBMUJFWSA-N	265.397	2.722	0	50	CFAA	
COc1ccccc1NC(=O)Cn1nc(C)c(Cl)c1C	2742739	WPHONTKDQYBXBZ-UHFFFAOYSA-N	293.754	2.801	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H](N)CC1	72158095	YLGADNJSMHPUKV-CQSZACIVSA-N	299.374	2.603	0	50	CFAA	
CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)CCc1ccco1	230093001	ZYWNSVFXAASJCA-NWANDNLSSA-N	278.348	2.959	0	50	CFAA	
CN(CCc1ccccc1)C1(C(=O)O)Cc2ccccc2C1	71746483	GKTUWOWYFLCPGC-UHFFFAOYSA-N	295.382	2.783	0	50	CFAA	
CCOCCOC(=O)Cc1cccc(OC(F)(F)F)c1	158638531	XAIOOOAUJQKXMF-UHFFFAOYSA-N	292.253	2.707	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)/C=C/c1ccc(Cl)cc1	122560872	NBBPRCLVZCFWIG-VIIAAUOXSA-N	278.783	2.564	0	50	CFAA	
COCC[C@@H]1CCCCN1C(=O)c1ccc(O)cc1F	216053980	RISKXYBNNZLUAZ-NSHDSACASA-N	281.327	2.563	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC1CCN(CC2CC2)CC1	328614207	AACZVCJGCSCDEQ-WBVHZDCISA-N	294.483	2.902	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnc(C2CC2)nc1	77470028	CJJZMLGKEKPCAS-BPNCWPANSA-N	271.364	2.663	0	50	CFAA	
C[C@]1(CNC(=O)c2ccc3ccccc3c2)CCOC1	335695633	DURYIUJIWFOVTJ-QGZVFWFLSA-N	269.344	2.996	0	50	CFAA	
CN(C(=O)c1cccc(C(F)F)c1)c1cnn(C)c1	173191751	DLHGUNSICWGCKG-UHFFFAOYSA-N	265.263	2.634	0	50	CFAA	
CC(C)(C)C1CC(C(=O)Nc2cccc3c2C(=O)NC3)C1	333953831	DSOZFRURXAOLMU-UHFFFAOYSA-N	286.375	2.941	0	50	CFAA	
CC(=O)N[C@@H](C)C12C[C@H]3C[C@@H](CC(CC(=O)O)(C3)C1)C2	141247682	FILJOBLEUYFETE-IYRHNLGDSA-N	279.380	2.572	0	50	CFAA	
FC(F)(F)CN1CC[C@@H](NCc2cccc3[nH]ccc23)C1	237863586	FZLGTNXTRWLZON-GFCCVEGCSA-N	297.324	2.894	0	50	CFAA	
Cc1noc(C)c1[C@H](C)CNC(=O)c1ncoc1C1CC1	293405356	GZXTZJSAEKATIR-MRVPVSSYSA-N	289.335	2.690	0	50	CFAA	
COc1cc(F)c(CN2C(=O)OC[C@@H]2C(C)C)cc1OC	95499102	BDKQYBMKOMJASI-GFCCVEGCSA-N	297.326	2.820	0	50	CFAA	
CC(C)(C)OC(=O)n1cc(C=O)c2c(N)cccc21	231426349	MJPMLIQWIYUVKD-UHFFFAOYSA-N	260.293	2.819	0	50	CFAA	
COCc1cc(-c2cc3ccccc3n2C)ncn1	97674279	GKJQGUOEVMQMEQ-UHFFFAOYSA-N	253.305	2.782	0	50	CFAA	
COc1cccn(Cc2ccccc2C(F)(F)F)c1=O	95511143	ONHIXADSCAXUNR-UHFFFAOYSA-N	283.249	2.924	0	50	CFAA	
Cc1ccc(CCNC(=O)COc2ccc(F)cc2F)o1	91603484	SOMLJCHDLBPXBA-UHFFFAOYSA-N	295.285	2.604	0	50	CFAA	
CN(C)C(=O)c1cncc(NCCCC2CCCC2)n1	341588762	FHNZKYFNMSJIEW-UHFFFAOYSA-N	276.384	2.561	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1cccn1C1CC1)c1nccn1C	534671742	GJIBRQGJGNELRV-CQSZACIVSA-N	286.379	2.684	0	50	CFAA	
CC1(CNC(=O)c2cccc(-c3nccs3)c2)COC1	299790582	BBBVUDGEIZKACB-UHFFFAOYSA-N	288.372	2.576	0	50	CFAA	
CC(=O)N1C(=N)S/C(=C\c2ccc(Cl)cc2)C1=O	820566727	GQMNSIWZTJSZLX-VUHLXAPZSA-N	280.736	2.738	0	50	CFAA	
CN(Cc1ccc(C(F)(F)F)c(F)c1)Cc1ncon1	823719949	ZRYNVCUMXMPECN-UHFFFAOYSA-N	289.232	2.860	0	50	CFAA	
O=c1c2c(Cl)cccc2ncn1CCC[C@@H]1CCOC1	584891371	OEERJHGEIBSVBJ-LLVKDONJSA-N	292.766	2.867	0	50	CFAA	
CN(Cc1cnc(C2CCCCC2)nc1)Cc1ncon1	823719834	MCIQYAWXIKGHPI-UHFFFAOYSA-N	287.367	2.539	0	50	CFAA	
CCc1nccn1C[C@@H](C)N1CC(Oc2ccccc2)C1	584901287	MJNWGVWGELQMFD-CQSZACIVSA-N	285.391	2.597	0	50	CFAA	
Cc1nnc(CN2CCN(c3ccccc3)C[C@@H]2C)s1	670447586	PHDYLFMWIUVORG-LBPRGKRZSA-N	288.420	2.557	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)CC[C@@H]1C1CCC1	1535538957	ODAJERWGGIOSPD-NWDGAFQWSA-N	283.368	2.887	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(N)CCCCC[C@H]12	1535645001	NPISOLQCJUHVDB-FZMZJTMJSA-N	254.374	2.657	0	50	CFAA	
C[C@@H](NCc1ccc2cc(O)ccc2c1)c1nncn1C	952867782	RQOOVVAOGZZGIX-LLVKDONJSA-N	282.347	2.525	0	50	CFAA	
CNC(=O)CCc1ccccc1NC(=O)[C@H]1CC=CCC1	952982401	GYMYPRSEHIJNAX-AWEZNQCLSA-N	286.375	2.660	0	50	CFAA	
C[C@H]1OCCC[C@H]1C(=O)Nc1ccnn1Cc1ccccc1	276717708	YWTPAGUTHZAPLH-UKRRQHHQSA-N	299.374	2.685	0	50	CFAA	
C[C@@H](CCN1CCC[C@@H](S(C)(=O)=O)C1)c1ccccc1	278499335	NGHNZZFELNBHNY-GOEBONIOSA-N	295.448	2.689	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)cn1	190204482	GUENULOQVRUWAI-RDJZCZTQSA-N	296.370	2.898	0	50	CFAA	
CCOc1ccc(CN(C)C2CCN(OC)CC2)c(C)c1	668229687	QKPVTHCEJATHAP-UHFFFAOYSA-N	292.423	2.851	0	50	CFAA	
CC(C)n1ccc(CNC(=O)N2CC[C@H](CC3CC3)C2)n1	579677872	IGWQBHVJDAZTFG-CQSZACIVSA-N	290.411	2.796	0	50	CFAA	
Cc1ccc(OC/C=C/CN2CCOCC2)cc1C	16623283	KYQFKPCSYMARCE-ONEGZZNKSA-N	261.365	2.571	0	50	CFAA	
CCCC[C@@H](CC(=O)O)NC(=O)c1cc(F)ccc1F	219738853	ITQTTWTVJGPHGO-JTQLQIEISA-N	285.290	2.728	0	50	CFAA	
O=C(NCc1ccc2sccc2c1)c1ccno1	1857688385	GVCMGLIGXGZIFB-UHFFFAOYSA-N	258.302	2.819	0	50	CFAA	
C[C@@H](Cc1ccsc1)n1cnc2cc[nH]c2c1=O	1857708177	JGDIPJDNPMKMRA-VIFPVBQESA-N	259.334	2.590	0	50	CFAA	
O=S(=O)(c1cccs1)N1CCC[C@H](C(F)(F)F)C1	3893096	ZTJFETGSDILYOH-QMMMGPOBSA-N	299.339	2.711	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H]1C(=N)O	334322815	YQRYWKOHQUJGMS-BXKDBHETSA-N	252.745	2.943	0	50	CFAA	
O=C(NCC1CCCCCC1)N1CCC[C@H](CO)CC1	656175102	MDUXWOMFXPDDNV-HNNXBMFYSA-N	282.428	2.761	0	50	CFAA	
Cc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1	5627871	PKGUYTLUHVLHDS-STQMWFEESA-N	285.391	2.849	0	50	CFAA	
Fc1ccccc1Oc1ccccc1-n1cnnn1	12375718	KQOVYQIHELGSLD-UHFFFAOYSA-N	256.240	2.594	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1	15465798	KIKDMZWXCWLSDE-ZIAGYGMSSA-N	288.391	2.571	0	50	CFAA	
CC(C)CC(=O)Nc1ccc(CN2CCOCC2)cc1	19922519	VLYKNCRCVUVVRE-UHFFFAOYSA-N	276.380	2.503	0	50	CFAA	
Cc1cc(C)cc(C(=O)NCCc2cccc(C)n2)c1	225399522	MXYXNNQMGRKBBF-UHFFFAOYSA-N	268.360	2.979	0	50	CFAA	
CCOc1ccccc1N1C(=O)C(Cl)=C(Cl)C1=O	131767	DSUWYIVXPBNPAQ-UHFFFAOYSA-N	286.114	2.648	0	50	CFAA	in-vitro
COc1ccc2cc(-c3cc(C(=O)O)n[nH]3)ccc2c1	4244824	SAWHZXBIHVSQLY-UHFFFAOYSA-N	268.272	2.937	0	50	CFAA	in-vitro
c1ccc2c(-c3noc(C4CCOCC4)n3)n[nH]c2c1	329548830	BHRNMVDHROEWPQ-UHFFFAOYSA-N	270.292	2.507	0	50	CFAA	
O=C(c1ccc(Oc2ccccc2)o1)N1C[C@H](O)C2(CC2)C1	336110566	LDLQCKAMTPIYEO-AWEZNQCLSA-N	299.326	2.669	0	50	CFAA	
Cc1c(C(=O)N2[C@H](C)CC[C@@H]2CO)cnc2ccccc12	921998144	FJYTWGPXIOOVQB-DGCLKSJQSA-N	284.359	2.529	0	50	CFAA	
CCNc1ncc(C(=O)N[C@H](CC)c2ccccn2)s1	823197059	PJAWTCDCPKYLJA-SNVBAGLBSA-N	290.392	2.851	0	50	CFAA	
Cc1ccc(NC(=O)C2(c3ccccn3)CC2)c(C)n1	825166281	KPFNZIIYIUTPQM-UHFFFAOYSA-N	267.332	2.764	0	50	CFAA	
CCOc1ccccc1CNc1ccnc(COC)n1	928996556	VYNHZGYVJXTBSG-UHFFFAOYSA-N	273.336	2.634	0	50	CFAA	
c1cc([C@@H](NCc2nc(CC3CC3)no2)C2CC2)ccn1	934698320	HKVSFNASKCWGQI-INIZCTEOSA-N	284.363	2.658	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@H]1C[C@H](C(C)(C)C)CCN1	1857783924	OWQJZENMIGHBOH-NEPJUHHUSA-N	270.417	2.925	0	50	CFAA	
C[C@H](NC[C@@H](CCO)c1ccccc1)C1(Cl)CC1	863984626	XHQFIAHMTPVGGE-GXTWGEPZSA-N	267.800	2.902	0	50	CFAA	
Cc1nc(=N)[nH]cc1C(=O)N[C@@H](C)c1cccc(C2CC2)c1	1875278592	NKUTZHDDJRAFGH-JTQLQIEISA-N	296.374	2.566	0	50	CFAA	
O=C(NCc1cccnc1)N1C[C@@H](F)[C@@H](c2ccccc2)C1	1875280241	GKJMAOVCBMDGHS-HZPDHXFCSA-N	299.349	2.729	0	50	CFAA	
C[C@@H](CCc1c(F)cccc1F)NC(=O)/C=C/CN(C)C	1875379709	VCSNJBAZSSGGGM-ZCRIDZFUSA-N	296.361	2.520	0	50	CFAA	
CC(C)O[C@@H]1C[C@@H](NC[C@@H]2CCn3ccnc3C2)C1(C)C	894047991	GUPOZYVRASBRDO-RBSFLKMASA-N	291.439	2.627	0	50	CFAA	
Cc1ccc(C)c(C(=O)N[C@H]2CCc3nc(C)[nH]c3C2)c1	1775991208	IJDOJBMMEACRHI-ZDUSSCGKSA-N	283.375	2.622	0	50	CFAA	
CCc1ccccc1NC(=O)N1C[C@@H]2CC[C@H]1CN(C)C2	1073264835	CJCZUMLCRXTWOM-HIFRSBDPSA-N	287.407	2.807	0	50	CFAA	
CN1CCC[C@H]1CN1CCN(c2ccc(Cl)cc2)CC1	252479593	BIFBNVQUPKGZFM-INIZCTEOSA-N	293.842	2.556	0	50	CFAA	
CCOC(=O)c1cc(F)c(Br)cc1F	238257209	NVGKJMAWRHHZLC-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
CC(C)n1cccc1C(=O)N1CC[C@@H](O)CC(C)(C)C1	296810095	FKDVBQLZEAHVOW-CYBMUJFWSA-N	278.396	2.692	0	50	CFAA	
O=C(c1ccc(F)cc1)c1ccc(N2CCOCC2)cc1	49309	KQTMLHKDLHHLJI-UHFFFAOYSA-N	285.318	2.893	0	50	CFAA	
Cc1cc(CC(=O)Nc2n[nH]c(-c3ccccc3)c2C)on1	2100557078	MJWVXVJHWJDZQH-UHFFFAOYSA-N	296.330	2.863	0	50	CFAA	
C/C(=C(/F)c1nc([C@H](C)n2ccnc2)no1)C1CC1	2325772413	PVXZLUYVBKRQBL-ANHFWZFOSA-N	262.288	2.986	0	50	CFAA	
C[C@H](C(=O)N1CCCC[C@H]1C1CCOCC1)n1cccc1	2325810142	AIMPRPGIDKBASQ-ZBFHGGJFSA-N	290.407	2.857	0	50	CFAA	
COc1c(C)c(O)c(C)c2c1[C@@H](OC)O[C@@H](C)C2	2332926182	KWDSXSFTRBNXLR-WJWGPLDTSA-N	252.310	2.624	0	50	CFAA	
CCOc1ccccc1C(=O)NCc1ccc2c(c1)OCO2	31706	GEVXWXFKVIAPFP-UHFFFAOYSA-N	299.326	2.744	0	50	CFAA	
CC(=O)c1sc(NC(=O)c2cccs2)nc1C	149534	QSOXBOWSSRQVSF-UHFFFAOYSA-N	266.347	2.968	0	50	CFAA	
COc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1OC	149860	YZIVOOSZLQIMSY-OAHLLOKOSA-N	284.315	2.558	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccccc1C(=O)O	188576	FTKXSVLHNHGZAX-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	biogenic
Fc1cccc(NC(=S)NCc2cccnc2)c1	2910619	WSIBBRHVVVARAZ-UHFFFAOYSA-N	261.325	2.707	0	50	CFAA	
C[C@@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)C[C@@H](C)O1	4651047	CBABHIQGCUZFPR-INOYMQOOSA-N	292.423	2.774	0	50	CFAA	
COC(=O)[C@H](c1ccsc1)N(C)Cc1cscn1	225717775	LYZFROAKSZDSFK-NSHDSACASA-N	282.390	2.551	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC[C@@H]2C(=O)O)CC1	310009288	YACOCSGNAPWKKA-LLVKDONJSA-N	283.368	2.888	0	50	CFAA	
Cc1ccc(NC(=O)CCc2ccccn2)c(C(=O)O)c1	135967280	AULYLWCVMMNGAI-UHFFFAOYSA-N	284.315	2.660	0	50	CFAA	
Cc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1	2380354	XFXCTRVGCSZMSL-UHFFFAOYSA-N	296.374	2.744	0	50	CFAA	
CN(Cc1ccccc1)C[C@H]1CC(=O)N(C2CCCC2)C1	65453331	MRHJOPLICFPIJJ-MRXNPFEDSA-N	286.419	2.910	0	50	CFAA	
Cc1ccc2[nH]nc(C(=O)Nc3ccc(C)nc3)c2c1	20668193	CMGPLTBAFJAHCO-UHFFFAOYSA-N	266.304	2.827	0	50	CFAA	
CC[C@H](COC)NC(=O)N[C@H]1C[C@H](c2ccccc2)C1	281123623	XBJLYQPAKOQFKU-RBSFLKMASA-N	276.380	2.657	0	50	CFAA	
CCn1cnc2c(N3C[C@@H]4CCCCC[C@@H]43)ncnc21	253393250	KANRRKFUGYZILY-RYUDHWBXSA-N	271.368	2.615	0	50	CFAA	
Cc1ccc(OC(F)F)c(CN[C@@H]2CCCOC2)c1	152255326	SBGBINZNIXVLST-GFCCVEGCSA-N	271.307	2.865	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	216719276	WBHFLBOEWRRNGT-UHFFFAOYSA-N	266.636	2.996	0	50	CFAA	
C=Cc1cccc(-c2nccn2[C@H](CC)C(=O)NC)c1	77375303	XGVAWMGLFXEFMQ-CQSZACIVSA-N	269.348	2.890	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1)C(F)(F)Cl	77054727	WKUOPZAXIVBMEO-UHFFFAOYSA-N	261.076	2.903	0	50	CFAA	
COCC1(CNCc2ccc(F)c(F)c2)CCC1	282154208	XFJNYJGBHXOZAP-UHFFFAOYSA-N	255.308	2.871	0	50	CFAA	
CCc1cc(N[C@@H](C)Cn2nc(C)cc2C)n2nccc2n1	72420928	GBGNMLGNKNAXST-LBPRGKRZSA-N	298.394	2.606	0	50	CFAA	
Cc1nc(C)n(CCn2ccnc2[C@H]2CC=CCC2)n1	77565820	BKUZGWHCTCDJLK-AWEZNQCLSA-N	271.368	2.615	0	50	CFAA	
Cc1ccc(CCC(=O)N2CCC[C@@H]([C@H](C)N)C2)c(C)c1	237465824	IDDCXNKSVXITBB-DOTOQJQBSA-N	288.435	2.822	0	50	CFAA	
CN1CC[C@@H]2[C@@H](CCCN2C(=O)C2(C3CCC3)CCC2)C1	334565767	RUFAVBVFWBKPSW-GOEBONIOSA-N	290.451	2.900	0	50	CFAA	
CCOCC[C@@H](O)CN1Cc2ccccc2C2(CCC2)C1	375630946	NTJYOORUQXTBQL-MRXNPFEDSA-N	289.419	2.711	0	50	CFAA	
O=c1ccc2ccccc2n1OCc1ccccc1	34338313	QJXVEOQBLAOGJP-UHFFFAOYSA-N	251.285	2.630	0	50	CFAA	
CC(C)N(C)c1ccccc1CN[C@H]1CCn2ccnc21	453224260	PVELDQMWAQZHBX-HNNXBMFYSA-N	284.407	2.962	0	50	CFAA	
CC(C)[C@@H](C(=O)NCCc1cnccn1)c1ccccc1	223966885	YPPZNQUDQJHFNF-MRXNPFEDSA-N	283.375	2.575	0	50	CFAA	
CN(C(=O)c1cc[nH]n1)[C@H]1C[C@H](Oc2ccccc2)C1(C)C	288363347	WQPCPPRBMDJWOO-GJZGRUSLSA-N	299.374	2.728	0	50	CFAA	
COCc1ccc([C@H]2CCCN2Cc2cnns2)o1	290042584	OFHRRWFYEYGILK-GFCCVEGCSA-N	279.365	2.615	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1	194989186	RGLVOKMPRGRLKL-QWHCGFSZSA-N	274.295	2.716	0	50	CFAA	
CCc1ccc(C(=O)NC[C@@H](c2ccc(C)cc2)N(C)C)[nH]1	426716194	VEHHPINKWIFASF-KRWDZBQOSA-N	299.418	2.918	0	50	CFAA	
CCSCCNC(=O)Nc1ccc(F)c(OC)c1	95530955	PSWLTDQEPINGKE-UHFFFAOYSA-N	272.345	2.709	0	50	CFAA	
CNC(=O)c1ccnc(-c2ccc(F)c3cccnc23)c1	97601171	JHVNZCZZYOSORZ-UHFFFAOYSA-N	281.290	2.796	0	50	CFAA	
CCN(Cc1noc(C)n1)Cc1ccc(OC)cc1F	97447014	NQZZFXQSHJJUPB-UHFFFAOYSA-N	279.315	2.548	0	50	CFAA	
COc1ncccc1Cn1c(C)cc(=O)c2ccccc21	95390587	SVGWDAOTRXRGDB-UHFFFAOYSA-N	280.327	2.762	0	50	CFAA	
Cc1cc([C@@H]2CCCN2Cc2cccc3nonc23)on1	97610249	AICMHRINUCOUTO-ZDUSSCGKSA-N	284.319	2.856	0	50	CFAA	
N[C@H]1CC[C@H](NCc2ccc(Br)cc2)CC1	255189287	OXSINOLRCOXTMI-JOCQHMNTSA-N	283.213	2.809	0	50	CFAA	
Cc1ccccc1C(C)(C)C(=O)N[C@@H](C)c1ncon1	182555972	QPBUEJINDALOHF-NSHDSACASA-N	273.336	2.533	0	50	CFAA	
O=C(NCc1ccc2c(c1)CCO2)c1cccc2c1COC2	1940194885	ZNYRLGYYRLLOHI-UHFFFAOYSA-N	295.338	2.582	0	50	CFAA	
CCOC(=O)c1cnc(N[C@@H](C)C(F)(F)F)s1	389201418	AKNWKVWGQARFCE-YFKPBYRVSA-N	268.260	2.683	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2c(Cl)c(C)nn2C)cs1	584902090	SYACCXPIYOXGLT-LURJTMIESA-N	298.799	2.638	0	50	CFAA	
CCc1nc(-c2ccc3[nH]c(C)c(C)c3c2)n(CCO)n1	670464149	IRLISJWRCDCTPO-UHFFFAOYSA-N	284.363	2.598	0	50	CFAA	
OC[C@H]1C=C[C@@H](N[C@H]2CC3(CCC3)Oc3ccccc32)C1	170074652	QVWHUMBZANJWGG-LZWOXQAQSA-N	285.387	2.960	0	50	CFAA	
CCN(C)C(=O)[C@@H](C)Nc1ccnc2cc(F)ccc12	302788105	XFVLBSPAYMSOJQ-SNVBAGLBSA-N	275.327	2.653	0	50	CFAA	
Cc1nc(COC(=O)c2coc(C3CCCCC3)n2)n[nH]1	170609495	NFHBEOAPEJETHE-UHFFFAOYSA-N	290.323	2.506	0	50	CFAA	
O=C(Nc1cc(F)ccc1F)C1CCN(C2CC2)CC1	195236507	ZFCHUCADXFHSEA-UHFFFAOYSA-N	280.318	2.778	0	50	CFAA	
CCCn1nc(C)c(-c2cnc3nccnc3c2)c1C	665193578	CTYZEUFOWGXMDU-UHFFFAOYSA-N	267.336	2.915	0	50	CFAA	
Cc1nc(CC(=O)NCc2ccccc2)sc1C	584906862	ZQFSNEYQNIJHSI-UHFFFAOYSA-N	260.362	2.619	0	50	CFAA	
COc1ccc(-c2noc([C@H]3CCc4cncn4C3)n2)cc1	585133796	VWKCUTDCCDDTTB-LBPRGKRZSA-N	296.330	2.672	0	50	CFAA	
Cc1ccc([C@H](C(=O)O)N(C)Cc2ccoc2)cc1F	1506399102	YPFPINWQFPUEGM-CQSZACIVSA-N	277.295	2.985	0	50	CFAA	
O=c1cc(CO)occ1OCC=Cc1ccc(Cl)cc1	1857531622	SLOQSMSJSUHIKZ-UHFFFAOYSA-N	292.718	2.878	0	50	CFAA	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)cc1	4869868	FLVOTNCMMBDCAD-UHFFFAOYSA-N	287.706	2.762	0	50	CFAA	
COc1ccc([C@@H]2NC(=O)c3ccccc3N2)c(OC)c1	5853737	OBSMKDOUIQJCPE-HNNXBMFYSA-N	284.315	2.558	0	50	CFAA	
Clc1cccc(OCCOCCN2CCCC2)c1	5671209	WTCQXAUNAJIUID-UHFFFAOYSA-N	269.772	2.831	0	50	CFAA	
Cc1cnc(N(C)Cc2ccccc2)nc1-c1ccnn1C	19110644	OFZAJFZKKVSGRU-UHFFFAOYSA-N	293.374	2.822	0	50	CFAA	
O=C(c1c[nH]c2cccnc12)N1CCC[C@H]1C1CCC1	334309986	IVJBDQALWFTWFB-AWEZNQCLSA-N	269.348	2.968	0	50	CFAA	
Cc1cc2cc(C(=O)N(CC(=O)O)C3CC3)oc2cc1C	237904071	LNQHOCUNNXAWQY-UHFFFAOYSA-N	287.315	2.739	0	50	CFAA	
CCc1c[nH]c(S[C@@H](C)C(=O)NCc2ccccc2)n1	128970037	NORVMFGFHYYLQF-NSHDSACASA-N	289.404	2.769	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)co1	336528314	SNOGLZXLUCMXOH-GJZGRUSLSA-N	289.306	2.675	0	50	CFAA	
O=C(O)c1ccc(F)c(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1	252487164	TZXYYKDDFWZKHA-KUCHZILPSA-N	289.306	2.755	0	50	CFAA	
C[C@H]1[C@@H](C(=O)O)CCCN1Cc1cnn(-c2ccccc2)c1	384249149	LKKIAHFBGZBBOI-BBRMVZONSA-N	299.374	2.557	0	50	CFAA	
CC(C)N1C[C@@H](Nc2ccc3ccccc3n2)CC1=O	264635616	CVAFVNDRIPZQMU-ZDUSSCGKSA-N	269.348	2.656	0	50	CFAA	
CC(C)(C)c1nc(Cn2cc([C@H](N)C(C)(C)C)nn2)co1	900593089	JNGXPZQNPTYCAZ-LBPRGKRZSA-N	291.399	2.658	0	50	CFAA	
NCC[C@H]1CC[C@H](NC(=O)c2ccc(-c3ccccc3)[nH]2)C1	1875292632	OCNVPQMNZUWFRA-HIFRSBDPSA-N	297.402	2.929	0	50	CFAA	
COc1ccc(-c2ccncc2)cc1NC(=O)C[C@H](C)CN	1875315570	ZOOXYXTZAJKQQZ-LBPRGKRZSA-N	299.374	2.681	0	50	CFAA	
CCN(CC)C(=O)NCc1ncc(-c2ccc(C)cc2)[nH]1	1775993983	YTQYAPSVFJQMCE-UHFFFAOYSA-N	286.379	2.937	0	50	CFAA	
c1ccc(CCNc2nc3ccccc3n3cnnc23)cc1	4622490	RFDYKUAMPVKIDL-UHFFFAOYSA-N	289.342	2.932	0	50	CFAA	
C[C@H]1CN(C2CC2)CCN1Cc1ccc(-n2ccnc2)cc1	2100482349	SJIGBPMLJMENJO-HNNXBMFYSA-N	296.418	2.541	0	50	CFAA	
O=C(O)c1cc(Br)c(O)cc1Cl	575675961	OFURCEMHMDXJAT-UHFFFAOYSA-N	251.463	2.506	0	50	CFAA	
COc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1	1430013	UKUOYUPPQXNMOH-UHFFFAOYSA-N	281.315	2.502	0	50	CFAA	
COc1ccc(-c2nc3ccccn3c2C=O)cc1OC	1527056	VXYOBAYEPXBZLK-UHFFFAOYSA-N	282.299	2.831	0	50	CFAA	
Cc1ccnc(-n2nc(C)nc2-c2ccnn2C(C)C)c1	2356157209	FPESDXATLJJCGC-UHFFFAOYSA-N	282.351	2.724	0	50	CFAA	
CCn1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cn1	6699299	KESAEDWGNOZKHZ-UHFFFAOYSA-N	299.783	2.666	0	50	CFAA	
CCc1ccc(NC(=O)NCCN2CCCCC2)cc1	6725739	WKGRONJWABVYKN-UHFFFAOYSA-N	275.396	2.856	0	50	CFAA	
Cc1ccccc1OCCn1cnc2ccccc2c1=O	8241043	HQXFNVIQASKQSD-UHFFFAOYSA-N	280.327	2.784	0	50	CFAA	
CN(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1	111359561	PWKVJEBFVIGIHC-UHFFFAOYSA-N	273.785	2.761	0	50	CFAA	
CSc1nnc(CC2CCN(CC(C)(C)C)CC2)n1C	55242635	YGADIYHRUMRLDP-UHFFFAOYSA-N	296.484	2.838	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1Cc1nc(C[C@@H]2CCCO2)no1	20598288	SBRBQESALDXQRL-XQQFMLRXSA-N	279.384	2.554	0	50	CFAA	
COc1ccc(C[C@H]2CN(Cc3ccncc3)CCO2)cc1	20601395	LQYXVDFRXGRSGT-SFHVURJKSA-N	298.386	2.534	0	50	CFAA	
CCCc1cnc(C)nc1N[C@@H](C)Cc1cnccn1	65374538	KGGYMWHRWHGSJQ-NSHDSACASA-N	271.368	2.571	0	50	CFAA	
CC(C)c1cccc(OCCCCN2CCNCC2)c1	20272297	XGBRLHLCUDFXIA-UHFFFAOYSA-N	276.424	2.874	0	50	CFAA	
CC1(C)[C@H](NCc2ccc3c(c2)OCO3)[C@@H]2CCCO[C@H]21	230267442	VDNVGQSYVUISIU-APHBMKBZSA-N	289.375	2.709	0	50	CFAA	
N[C@@H]1CC[C@H]2CN(Cc3ncc(-c4ccccc4)s3)C[C@@H]12	252552538	UVTCEELAJRNNTR-RRFJBIMHSA-N	299.443	2.979	0	50	CFAA	
C[C@H](Nc1nc(N)nc2[nH]ncc12)c1ccc(Cl)cc1	32561051	XKHFDXQZPBOWBQ-ZETCQYMHSA-N	288.742	2.762	0	50	CFAA	
NC(=O)[C@H](NCCc1cc2ccccc2o1)c1ccccc1	151824193	ZLYYEIZOQQOSGA-QGZVFWFLSA-N	294.354	2.792	0	50	CFAA	
Nc1nc2c(s1)[C@H](c1cc(Cl)ccc1F)CC(=O)N2	32094710	LUMRRSNNRXENJE-ZETCQYMHSA-N	297.742	2.992	0	50	CFAA	
CC(=O)c1ccc(OCc2noc(C)n2)c(Cl)c1	128518579	HVFNBYXPKYENNB-UHFFFAOYSA-N	266.684	2.813	0	50	CFAA	
CCn1ncnc1CN1CCc2[nH]c3ccc(C)cc3c2C1	215551102	UUDAOULNEYEVQA-UHFFFAOYSA-N	295.390	2.646	0	50	CFAA	
N[C@@H]1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)C1	237984249	PWOJVMWJJGSWLP-ORAHPGNNSA-N	285.174	2.566	0	50	CFAA	
O=C(OC1CCOCC1)c1ccc(F)c(Cl)c1	158508830	PEKBYZOIZCBOJD-UHFFFAOYSA-N	258.676	2.815	0	50	CFAA	
O=C(N[C@H]1CC12CCCC2)N1CCC2(CCOCC2)CC1	336603000	WCKJOCVPJHVNFA-AWEZNQCLSA-N	292.423	2.921	0	50	CFAA	
C[C@@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1	71754931	DESUQHXZKOTJPQ-OAHLLOKOSA-N	287.403	2.993	0	50	CFAA	
Nc1cccc(Cl)c1I	40448766	NNVUXUJYVIVRKU-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	in-vitro
CCOC1CC2(CCN(Cc3ccc4cn[nH]c4c3)C2)C1	289873368	VVYSDISEGXUNBG-UHFFFAOYSA-N	285.391	2.954	0	50	CFAA	
CCOC(=O)Cc1csc(-c2ccc3nccnc3c2)n1	133800499	MRLZBKCIQBIDLI-UHFFFAOYSA-N	299.355	2.859	0	50	CFAA	
Fc1cc(F)cc(-c2ccc(-n3ccnc3)nn2)c1	426719851	KNLCUKWUJUPSEL-UHFFFAOYSA-N	258.231	2.608	0	50	CFAA	
CC(C)SCC(=O)N(C)[C@@H](C)c1ccncc1	221283791	WLHSFPZTYMNHIM-NSHDSACASA-N	252.383	2.743	0	50	CFAA	
O=C(Nc1ccccc1OC1CCCC1)[C@H]1CCCNC1	178037378	BBNCLZJHNWJJHU-ZDUSSCGKSA-N	288.391	2.946	0	50	CFAA	
Cc1ccc(N2CCN(c3ccccc3C)C[C@H]2C)nn1	95502427	ZIZKTXLUEPSNKU-OAHLLOKOSA-N	282.391	2.809	0	50	CFAA	
O=C(C/C=C/c1ccc(F)cc1)N[C@H]1CC[C@@H](C(=O)O)C1	237957542	ZURMBYWMZBFWHT-KDGLMLOISA-N	291.322	2.599	0	50	CFAA	
Cc1nc(Cc2nc(-c3cn4ccccc4n3)no2)cs1	95360391	VYXLCTOGNDZYNZ-UHFFFAOYSA-N	297.343	2.740	0	50	CFAA	
CCCc1noc(CN(C)CCn2cnc3ccccc32)n1	240662486	PLNAKOYCKUCVAX-UHFFFAOYSA-N	299.378	2.504	0	50	CFAA	
COC(=O)C[C@@H](c1oc2ccccc2c(=O)c1O)C(C)C	253410414	NHSPQTLRXWOMFU-LLVKDONJSA-N	290.315	2.801	0	50	CFAA	biogenic
CC(C)c1nocc1C(=O)NCCc1noc2ccccc12	628039251	GTMRFMHOOHQVOT-UHFFFAOYSA-N	299.330	2.912	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CN(C)[C@@H](C)c2ccncn2)c1	252500747	TUXXMFCDROXCHI-AWEZNQCLSA-N	298.390	2.725	0	50	CFAA	
Fc1cc(Br)cnc1OC(F)(F)F	144729455	YSTFAASXGKFLQW-UHFFFAOYSA-N	259.984	2.882	0	50	CFAA	
C[C@H](NCCc1nccs1)c1cn2ccccc2n1	570826385	DBIYMNKXCHFGPL-NSHDSACASA-N	272.377	2.684	0	50	CFAA	
CCN1[C@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2	137994486	DIWGQPSHGZVJEZ-KBPBESRZSA-N	259.349	2.859	0	50	CFAA	
CC1(C)C(CNC(=O)[C@@]2(C)CCCCO2)C1(C)C	827654655	GJCCMGJMPPQXRK-OAHLLOKOSA-N	253.386	2.744	0	50	CFAA	
CCCC[C@H](c1cccnc1)n1cnc2cccnc2c1=O	584888090	RLPMGOWPIIOIAW-OAHLLOKOSA-N	294.358	2.966	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)CC2CCCC2)c2ccccc21	131996456	NAQMJUSPVRQBMW-CYBMUJFWSA-N	273.332	2.782	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cccc(CC(=O)O)c2)cc1	74938315	XOQRNTYBJLLYRH-UHFFFAOYSA-N	283.327	2.683	0	50	CFAA	in-vitro
CC[C@H](C)[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O	272207170	IPHXEDZGMAFACZ-CABZTGNLSA-N	280.755	2.807	0	50	CFAA	
C[C@@H](c1cccc(Br)c1)N1CC[C@H](C(=O)O)C1	86789592	NMBHVYMBXOAZTC-ONGXEEELSA-N	298.180	2.917	0	50	CFAA	
C[C@H]1CCCCCN1C(=O)CN(C)C(=O)OC(C)(C)C	170626795	NSRQTZLXKCQPBC-LBPRGKRZSA-N	284.400	2.644	0	50	CFAA	
C[C@@H]1CCCN(CC[S@@](=O)c2ccccc2)C1	170617588	XWIBCLLRUOHOSS-CXAGYDPISA-N	251.395	2.526	0	50	CFAA	
C[C@H]1CCCN(CCNC(=O)c2cc3sccc3[nH]2)C1	170610234	JDVVGROPTUTCIK-NSHDSACASA-N	291.420	2.691	0	50	CFAA	
CCc1nc(C)ccc1OCc1nnc(C)n1C1CC1	190776608	VHEVJDZKGOQFJI-UHFFFAOYSA-N	272.352	2.766	0	50	CFAA	
COc1cccc(CNC(=O)c2ccc(C)cc2Cl)n1	191204919	LOSGCBUUISXOHU-UHFFFAOYSA-N	290.750	2.982	0	50	CFAA	
N[C@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1	192770759	BUROFBSKYVBNLJ-MRXNPFEDSA-N	291.354	2.743	0	50	CFAA	
Cc1nccc(N[C@@H]2C[C@H](C(=O)O)c3ccccc32)n1	649403844	UCAMCKDENTUVRQ-QWHCGFSZSA-N	269.304	2.510	0	50	CFAA	
OC[C@@H](NCC1CC=CC1)c1ccc(F)cc1F	662162646	FOPMFLPEIARBCH-CQSZACIVSA-N	253.292	2.554	0	50	CFAA	
CCc1ccc2occ(C(=O)NC[C@@H]3CC(C)=NO3)c2c1	585087711	KFMATYRTLCYDLT-LBPRGKRZSA-N	286.331	2.890	0	50	CFAA	
C1CCN2C[C@H](c3noc([C@@H]4CC45CCC5)n3)OC[C@H]2C1	680804726	JBOCOOHBIJWING-FRRDWIJNSA-N	289.379	2.653	0	50	CFAA	
CC(=O)N1CCC[C@@H](CNc2ccc(Cl)c(C)n2)C1	1157953696	GJVVOUBXPYJIMB-LBPRGKRZSA-N	281.787	2.714	0	50	CFAA	
CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(O)cc21	1615057520	FJHKSSQWSYORDK-INIZCTEOSA-N	280.327	2.765	0	50	CFAA	
CCc1ccc(CN(C)CC(C)(C)CN(C)C)nc1	216184578	GTQJQNAPTVNZFX-UHFFFAOYSA-N	263.429	2.664	0	50	CFAA	
O=c1/c(=C\c2ccccc2F)sc2nc3ccccc3n12	45575	ZBFXKXFADLCTFZ-NTEUORMPSA-N	296.326	2.596	0	50	CFAA	
O=c1ccn(Cc2ccccc2)c(Br)c1	1535646159	ILPJWGCRAKGLFZ-UHFFFAOYSA-N	264.122	2.659	0	50	CFAA	
Cc1ccc([C@@H](C)Nc2ccc(C(=O)N(C)C)cn2)cn1	1704325944	PMJATDYYIWVHSC-GFCCVEGCSA-N	284.363	2.660	0	50	CFAA	
NNc1nc2c(Br)cc(Cl)cc2s1	1615890048	BDGHNFZVUZWPSE-UHFFFAOYSA-N	278.562	2.998	0	50	CFAA	
CCC1=NO[C@@H](CN2CCC3(C=C(C)CCO3)CC2)C1	1704332101	WQHJECPPQNUWFV-OAHLLOKOSA-N	278.396	2.743	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1	435254	SXUBNRPBRXDJNF-ZHACJKMWSA-N	267.284	2.933	0	50	CFAA	
CCn1c(C)nnc1CN[C@H]1CCCC[C@@H]1C(F)(F)F	124626528	HECOFLBZNUJJST-QWRGUYRKSA-N	290.333	2.817	0	50	CFAA	
NC(=O)c1sc2nc(-c3ccccc3F)ccc2c1N	12375695	JJWMIZJMFIBGIJ-UHFFFAOYSA-N	287.319	2.784	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)c2c(C)noc2C)cc1	13327024	LOWNQIKZUVQJCJ-UHFFFAOYSA-N	287.319	2.526	0	50	CFAA	
Cc1cc(OCC(=O)O)ccc1NC(=O)C[C@H]1C=CCC1	237755064	DKWSHYKRTMFSSY-LBPRGKRZSA-N	289.331	2.753	0	50	CFAA	
COc1cc(C(N)=O)ccc1OCc1ccccc1F	6704024	IRXCHRJGCWUWKM-UHFFFAOYSA-N	275.279	2.512	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@H]2C[C@@H]2c2ccccc2)o1	340044725	XIDJWSXSXHMTOR-OLZOCXBDSA-N	270.332	2.831	0	50	CFAA	
C[C@@H]1CC[C@@H](Cn2c(O)nc3ccccc3c2=O)C1	359089349	QOQRWJCFFXXYDY-GHMZBOCLSA-N	258.321	2.538	0	50	CFAA	
NC[C@@H]1C[C@@H]1C(=O)NCC1(c2ccccc2)CCCCC1	912487261	HXVOCIFNKBAZGD-HOCLYGCPSA-N	286.419	2.600	0	50	CFAA	
Cc1cc(N2CCO[C@@H](CCF)C2)nc(C2CCC2)n1	928995627	DRODYACLPOTBOW-ZDUSSCGKSA-N	279.359	2.617	0	50	CFAA	
CC[C@H]1COCC[C@@H]1Nc1cccc(NC(C)=O)c1	952880234	DFEASGQIKWRTLB-WFASDCNBSA-N	262.353	2.872	0	50	CFAA	
Nc1nnc(SCC2([C@H]3CCCCO3)CCC2)s1	952994820	VCLSHMGQPQASOU-SECBINFHSA-N	285.438	2.952	0	50	CFAA	
O=C(NC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2)OC1CCC1	952992847	KIYQTTPEKCLBRB-IUOZQUQDSA-N	293.363	2.689	0	50	CFAA	
Cc1nc(N[C@H]2C[C@H](C)N[C@H](C)C2)cc(-c2ccccn2)n1	1875288004	JOFJJWJZSSCCNA-DABQJJPHSA-N	297.406	2.788	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)nn1C)c1cc(C)cc(F)c1	1875376148	NJCRTRBATWUYIQ-UHFFFAOYSA-N	287.338	2.895	0	50	CFAA	
CCNC(=O)NCc1ccc(-c2scnc2C)cc1	888095513	KMJFOADMPSEHFA-UHFFFAOYSA-N	275.377	2.938	0	50	CFAA	
CC(C)n1ncc2c(O)nc(/C=C/c3cccc(O)c3)nc21	1776002175	HPIUJYDODVLXIZ-VOTSOKGWSA-N	296.330	2.989	0	50	CFAA	
O=C1CCCN1CCCNC1CCCCCCC1	23283496	FBSMCOYWXNSCDT-UHFFFAOYSA-N	252.402	2.701	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CC[C@@H](c2ncc[nH]2)C1	404336051	RAHIMXDJTVRAHK-FQUUOJAGSA-N	273.380	2.552	0	50	CFAA	
CC1(C)Cc2ccc(-c3cnn4cccnc34)cc2[C@H]1N	2325758939	RRHJZZNSLUDOJQ-OAHLLOKOSA-N	278.359	2.978	0	50	CFAA	
CCn1cc(-c2ccc(Cn3cc(CO)cn3)cc2)c(C)n1	2325777974	UPHLEGACRCYXMW-UHFFFAOYSA-N	296.374	2.616	0	50	CFAA	
CC1(C)CN(Cc2ccc(C3CCC3)cn2)C[C@@H]1C(=O)O	2325791855	DCKZBFNRFQQYEE-OAHLLOKOSA-N	288.391	2.892	0	50	CFAA	
C1=CC[C@H]2CN(C3=NCCN3Cc3ccccc3)C[C@H]2C1	2325841192	HWKOJAHJNVHDIJ-CALCHBBNSA-N	281.403	2.756	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)CCC(F)(F)F)N2C1	2325864388	NJAUCTAAYPMSHT-GMTAPVOTSA-N	277.334	2.777	0	50	CFAA	
Cc1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)no1	212571	BOKJJZLHSAFQLF-UHFFFAOYSA-N	294.376	2.982	0	50	CFAA	
CCC(=O)OC[C@@]12CO[C@H](C)[C@@H](C1)C(C)=C[C@@H]2C	280953	CFWHSBTYFLJKKI-XFMPKHEZSA-N	252.354	2.947	0	50	CFAA	biogenic
Cc1cc(C)nc(SCCC(=O)N2CCCCC2)n1	386139	QBIDXHQYDCNFPV-UHFFFAOYSA-N	279.409	2.588	0	50	CFAA	
CCOC(=O)CSc1nc2cc(C)c(C)cc2[nH]1	407176	UFRVQAGAZRFXFH-UHFFFAOYSA-N	264.350	2.835	0	50	CFAA	
COc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1	1739766	COQREYZKYHIAOS-UHFFFAOYSA-N	273.332	2.909	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O	3881360	PROQIPRRNZUXQM-PNVOZDDCSA-N	288.387	2.580	0	50	CFAA	endogenous,in-man
O=C(CN1C2=NCCCN2c2ccccc21)c1ccco1	6616523	UHCJZBASGYRZIW-UHFFFAOYSA-N	281.315	2.549	0	50	CFAA	
C[C@H](CNC(=O)Nc1cccnc1)N(C)Cc1ccccc1	111418848	ODZVUSKBGDDZPP-CQSZACIVSA-N	298.390	2.724	0	50	CFAA	
CN(C(=O)Cc1cccs1)C1Cc2ccccc2C1	56299600	IGLIIZNDGJVBNH-UHFFFAOYSA-N	271.385	2.916	0	50	CFAA	
Ic1ccc[n+](Cc2ccccc2)c1	15781029	IVQXIEXQQPGDEZ-UHFFFAOYSA-N	296.131	2.627	0	50	CFAA	
COCc1csc(Cc2cn3ccccc3n2)n1	357264874	BVYQMDISILXHAB-UHFFFAOYSA-N	259.334	2.528	0	50	CFAA	
CO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2cc(C)oc2C)C1	328653386	WVCRGMTYPWRUFX-ZIAGYGMSSA-N	291.351	2.550	0	50	CFAA	
CN(C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1	30831395	NYHOREPPCIKLOI-UHFFFAOYSA-N	297.358	2.961	0	50	CFAA	
O=C(O)CCCN1CCc2c(Br)cccc2C1	172083270	MRLAPSMPAYLGQN-UHFFFAOYSA-N	298.180	2.672	0	50	CFAA	
C[C@H](COC[C@@H](O)CN1CCCCC1)c1ccccc1	4855992	XLDFOJQHGJNJKW-WBVHZDCISA-N	277.408	2.654	0	50	CFAA	
C[C@H](c1nccs1)N(C)Cc1ccc(N(C)C)nc1	216505153	VXGNYOPSHWOBPK-LLVKDONJSA-N	276.409	2.797	0	50	CFAA	
CN(Cc1ncc[nH]1)c1cncc(OC2CCCCC2)n1	330306623	LKAPFMSIDYUJQH-UHFFFAOYSA-N	287.367	2.548	0	50	CFAA	
CN(C)CCO[C@H](c1ccccc1)c1ccc(N)cc1	214079374	UKEYWSCIOPFZBD-QGZVFWFLSA-N	270.376	2.936	0	50	CFAA	
C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCC[C@@H](N)C1	237599135	SIEAAFCKJYVUHJ-BPLDGKMQSA-N	272.392	2.650	0	50	CFAA	
COc1nccc(CN2CCC(c3ccccc3)CC2)n1	449007911	GBSLDULEPMLPIM-UHFFFAOYSA-N	283.375	2.865	0	50	CFAA	
CCc1[nH]ccc1C(=O)N1CCC[C@@H](OCC2CC2)C1	367536962	ALSDIFWVACCULK-CYBMUJFWSA-N	276.380	2.608	0	50	CFAA	
COc1ccc(Br)nc1Br	34486322	JFWDQTIVECPBDE-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	
CC[C@H](C(=O)N(C)Cc1ncccc1C)n1cccc1	71759093	OONKRAQYUCEMEK-OAHLLOKOSA-N	271.364	2.801	0	50	CFAA	
CCc1nn(C)c(CC)c1CN[C@H](C)c1cc(C)on1	282890883	ZICFZPCRVVJXPP-LLVKDONJSA-N	276.384	2.692	0	50	CFAA	
O=C(CCC(F)(F)F)NC[C@H]1COc2ccccc2C1	79341248	QQLBJHZZDYGOIU-JTQLQIEISA-N	287.281	2.696	0	50	CFAA	
CC(C)(C)c1nsc(NCC[S@@](=O)C(C)(C)C)n1	159529073	FJKBMGUYQXWBOQ-SFHVURJKSA-N	289.470	2.795	0	50	CFAA	
CCc1ccccc1OC1CN(c2ccncc2)C1	77470003	JPBDMAGFLSEKCY-UHFFFAOYSA-N	254.333	2.912	0	50	CFAA	
Cc1cc(Br)cnc1NCc1c[nH]nc1C	86707485	VSCKDZXBLKAMOT-UHFFFAOYSA-N	281.157	2.796	0	50	CFAA	
CSCC1CCN(C(=O)c2cnc(C)c(C)c2)CC1	97499535	XDLNBUWGWVQYOU-UHFFFAOYSA-N	278.421	2.914	0	50	CFAA	
Cc1ccc(-c2c(N3CCCC3)cnnc2O)cc1F	426478009	NGIQNJFVVBREJM-UHFFFAOYSA-N	273.311	2.897	0	50	CFAA	
NCCc1ccccc1C[C@H]1COc2ccccc2C1	91665656	XBRKAQUJCFMHSW-CQSZACIVSA-N	267.372	2.982	0	50	CFAA	
CCC1=NO[C@H](CN(C)Cc2nc3ccc(F)cc3[nH]2)C1	244884401	YLSHENCVOFEDBB-LBPRGKRZSA-N	290.342	2.689	0	50	CFAA	
O=C(C1CCOCC1)N1CCC2(CCCCCC2)C1	378002000	LCFJSCCOSZYXCI-UHFFFAOYSA-N	265.397	2.986	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)c2ccccc2OCC)C1	584890794	ALRLRHLFBWFFPT-AWEZNQCLSA-N	291.391	2.974	0	50	CFAA	
CCn1ncc(CN(C)Cc2coc(C(C)C)n2)c1C	584892676	WGBQBGZLLZMGJX-UHFFFAOYSA-N	276.384	2.955	0	50	CFAA	
CCc1nnc(CN(C)c2nc3ccccc3s2)o1	670452703	KUANVUBGBUEKCU-UHFFFAOYSA-N	274.349	2.878	0	50	CFAA	
C[C@H](CCc1c[nH]c2ccccc12)N(C)Cc1nncn1C	670450299	ZSRJHAFZDCEJJR-CYBMUJFWSA-N	297.406	2.750	0	50	CFAA	
O=C([C@H](c1ccccc1)n1cccc1)N1CCSCC1	888104600	GMTIVOLKZRYHFC-HNNXBMFYSA-N	286.400	2.653	0	50	CFAA	
Cc1ncc([C@H](C)N[C@H]2CCOC3(CCC3)C2)c(C)n1	271434724	BODCFKZVBSQTPL-JSGCOSHPSA-N	275.396	2.846	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)C(=O)N1CCc1ccccc1	169332908	DERDYZYKDHWAET-INIZCTEOSA-N	279.339	2.772	0	50	CFAA	
COc1nnc(NCc2ccccc2Cl)s1	170596355	HRDTYLUQAGBCLN-UHFFFAOYSA-N	255.730	2.812	0	50	CFAA	
Cc1ccncc1NS(=O)(=O)Cc1c(F)cccc1F	194603648	ANJUESHVEYTKBX-UHFFFAOYSA-N	298.314	2.610	0	50	CFAA	
CCCC(=O)Nc1ccccc1[C@@H](O)c1ccccn1	585079781	MPJAWZDENYRHLK-MRXNPFEDSA-N	270.332	2.902	0	50	CFAA	
CC(C)c1nsc(CN2CCCC[C@@H]2C[C@H](C)O)n1	585136323	AOQWHBXNEMAARM-NWDGAFQWSA-N	283.441	2.787	0	50	CFAA	
CCN(CCOc1ccccc1Cl)Cc1ccnn1C	1506430160	XZOPNDCUYOLCKT-UHFFFAOYSA-N	293.798	2.974	0	50	CFAA	
CNc1nc(C(=O)NCc2cccc3[nH]ccc23)cs1	1643331264	OURGAUWIYLRCNZ-UHFFFAOYSA-N	286.360	2.596	0	50	CFAA	
COCCOc1ccccc1CNc1cnc(Cl)cn1	1615570953	DRYHHHNHQWTZKV-UHFFFAOYSA-N	293.754	2.767	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NC[C@@H](O)c1cccc(C)c1	1616022761	WTNNJYIHZBKVJW-ARFHVFGLSA-N	263.381	2.576	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21	1772700813	HRXGFXKEURGKNA-KGYLQXTDSA-N	271.282	2.518	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1csc(CN(C)C)n1	1506397433	NAQXSSZGTMUYCT-LBPRGKRZSA-N	293.436	2.776	0	50	CFAA	
O=C1CC[C@@H](N2CCC(F)(F)CC2)CCN1CC1CC1	1506405589	AMWFSRNZKDULFU-CYBMUJFWSA-N	286.366	2.509	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@@H]2CCN(C)[C@@H](C)C2)C12CCCC2	222113460	UWXAJPDRJCFLFO-XUWVNRHRSA-N	280.456	2.797	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C#N)c2ccccc2)cc1	400576	CIIFNSIDKZSDBR-UHFFFAOYSA-N	272.329	2.671	0	50	CFAA	in-vitro
C[C@@H](Sc1ccc(Cl)cn1)C(=O)NCC(F)(F)F	119764460	BCWTXHQNTZYQIZ-ZCFIWIBFSA-N	298.717	2.894	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)c1ccc(Cl)cc1F	120241569	JTQDPUYLYWURMK-UHFFFAOYSA-N	281.718	2.749	0	50	CFAA	
CC(C)(C)NCCOCCOc1ccc(F)cc1	5481428	OQQXWMWYVKZHSW-UHFFFAOYSA-N	255.333	2.609	0	50	CFAA	
COc1cccc(C(=O)O)c1OC(=O)c1ccc(C)cc1	1848442426	LHCGMOMUMCWWLF-UHFFFAOYSA-N	286.283	2.921	0	50	CFAA	
CCCCc1nnc2sc(-c3ccc(C)nc3)nn12	11278406	PCWYXADQQLUXBQ-UHFFFAOYSA-N	273.365	2.899	0	50	CFAA	
CCc1ccc(-n2nc3ccc(NC(C)=O)cc3n2)cc1	12856343	OIWZZZCIXWVJEU-UHFFFAOYSA-N	280.331	2.941	0	50	CFAA	
CN(C)CCN(Cc1ccccc1)c1ccccn1	19117728	UFLGIAIHIAPJJC-UHFFFAOYSA-N	255.365	2.650	0	50	CFAA	world
Cc1ccc([C@H](C)NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1	156973901	SFRVWLRUQWXEPE-AEGPPILISA-N	287.359	2.839	0	50	CFAA	
Cn1cc(Cn2ccnc2-c2cccc3cnccc23)cn1	1857686801	IKVGEMYUTOKNOE-UHFFFAOYSA-N	289.342	2.880	0	50	CFAA	
CN1Cc2cc(-c3cccc(-n4cnnc4)c3)ccc2C1=O	1875242540	SNTGSAJCQFELDC-UHFFFAOYSA-N	290.326	2.520	0	50	CFAA	
C[C@@H]1CCC[C@H](C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)C1	153880756	ZDBIHHHBWRKCNN-IPYPFGDCSA-N	291.395	2.827	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccc(C)cc1	4977959	HOPDZGGGOSHAEP-HNNXBMFYSA-N	261.365	2.913	0	50	CFAA	
Cc1cc(F)ccc1Cn1ccnc1[C@@H](O)c1cccnc1	810000408	YGUVRVANLQMDKF-INIZCTEOSA-N	297.333	2.856	0	50	CFAA	
C=CC(=O)N[C@H](c1ccc2nc(O)oc2c1)C(C)C	820436642	FSOPGIRHIXPAGG-ZDUSSCGKSA-N	260.293	2.533	0	50	CFAA	
COC(CCN1CCO[C@H](c2cccc(Cl)c2)C1)OC	851940179	NGMFIPLTFLBGRE-AWEZNQCLSA-N	299.798	2.722	0	50	CFAA	
C[C@@H](c1cnccn1)c1nc(CCc2ccccc2)no1	952877667	SWUGDKXLFXPFKA-LBPRGKRZSA-N	280.331	2.797	0	50	CFAA	
CN(Cc1ncc[nH]1)CC1CCN(Cc2ccccc2)CC1	72433464	OEDNPZOSLUQHQB-UHFFFAOYSA-N	298.434	2.754	0	50	CFAA	
CCSC[C@H](C)NCC1(N(C)C)CCCCC1	952990071	UMMXLQQFMPVGSR-ZDUSSCGKSA-N	258.475	2.982	0	50	CFAA	
C[C@@]1(O)c2ccccc2C(=O)N1CCc1ccccc1F	87922	LBGHHWFZSGXJGL-QGZVFWFLSA-N	285.318	2.689	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H](Cc3ccccc3)NC2=S)cc1	106718	GDCLIUQWCZOQQF-OAHLLOKOSA-N	296.395	2.827	0	50	CFAA	
Cc1cc(F)c2c(c1)N[C@@H](C(=O)NCC1CC(F)(F)C1)C2	2325795667	SJOILBJSCWTVBJ-CYBMUJFWSA-N	298.308	2.632	0	50	CFAA	
O=C1CCC[C@H](C(F)(F)C(=O)N2CC[C@H](C3CC3)C2)C1	2325798655	MUNIEOFZCSGRJL-RYUDHWBXSA-N	285.334	2.640	0	50	CFAA	
CC(C)N1Cc2ccccc2-n2cccc2[C@H]1C(=O)O	154361	QPMOGDACEZZUSZ-HNNXBMFYSA-N	270.332	2.827	0	50	CFAA	
CC1CCN(CCN2CCn3c2nc2ccccc23)CC1	203811	IOMGHBAYXDJPBR-UHFFFAOYSA-N	284.407	2.588	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1cccc(O)c1)CC(=O)N2	2873813	LYBLHGGKOSLOOI-LBPRGKRZSA-N	299.326	2.884	0	50	CFAA	
CC(C)(C)c1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1	4113082	MTQGSPNUCYREER-UHFFFAOYSA-N	284.359	2.602	0	50	CFAA	
Cc1ccc([C@@H](CC(=O)N2CCOCC2)c2ccco2)cc1	4196723	AFBWAJQRQKNZTG-MRXNPFEDSA-N	299.370	2.969	0	50	CFAA	
CCOc1c(CNCc2cccnc2)cccc1OC	4413455	LAGKVIDWLGJHCN-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
COc1ccccc1[C@@H]1NCC[C@@]2(O)CCCC[C@H]12	6849621	DWFHSNCUMBKUCN-KBMXLJTQSA-N	261.365	2.651	0	50	CFAA	biogenic,in-vitro
CCOC(=O)c1cc(OC)c(Br)c(OC)c1	58634478	JRGSBGWQRXWQLD-UHFFFAOYSA-N	289.125	2.643	0	50	CFAA	
Cc1nc(N2CCc3ccccc32)nc2c1C(=O)CCC2	10156836	XRRPMMDQLKFCFD-UHFFFAOYSA-N	279.343	2.998	0	50	CFAA	
C[C@H](NC(=O)N1C[C@@H]2CCCN2C[C@@H]1C)c1ccccc1	247492531	UICVDRARXKQGSG-DZKIICNBSA-N	287.407	2.626	0	50	CFAA	
Cc1cc(C(=O)N(C)CCN2CCC(C)CC2)c(C)o1	20994134	ZSAHCBGXOZQXSW-UHFFFAOYSA-N	278.396	2.700	0	50	CFAA	
CCCOc1ccccc1OCCCCN1CCOCC1	20652650	RCDKDHBBEVXDIA-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
COCCN[C@@H](C)Cc1cccc(C(F)(F)F)c1	23281005	ARFRYVDNEOFHDW-JTQLQIEISA-N	261.287	2.872	0	50	CFAA	
Cc1cnc(-c2ccc(-n3nc(C(=O)O)cc3C)cc2)nc1	67676555	TXIVLUBTOKIEOS-UHFFFAOYSA-N	294.314	2.644	0	50	CFAA	
Cc1cccc(-c2ncc(CN(C)CC3(CO)CC3)cn2)c1	67895253	HBEURWKWPUSBDD-UHFFFAOYSA-N	297.402	2.656	0	50	CFAA	
O=C(Nc1cnccn1)[C@H]1SCCc2sccc21	126192387	YIYZQHOFYXVRKF-NSHDSACASA-N	277.374	2.507	0	50	CFAA	
O=C1c2ccccc2C(=O)N1Cc1cccc(F)c1	2632099	APYCABOCKVIWAT-UHFFFAOYSA-N	255.248	2.622	0	50	CFAA	
O=C1N[C@H](c2ccc(O)cc2)Nc2sc3c(c21)CCC3	2735815	OGIQXLLTXIABIA-ZDUSSCGKSA-N	286.356	2.797	0	50	CFAA	
CNc1cc(-c2ccccc2CN)c2cc[nH]c2n1	72426203	BQWCOMLGMMPVRF-UHFFFAOYSA-N	252.321	2.730	0	50	CFAA	
CCN(Cc1nc(C2CC2)no1)[C@@H]1CCOC(C)(C)C1	329798689	XOKOVQJBYFFQRW-GFCCVEGCSA-N	279.384	2.727	0	50	CFAA	
Cc1cc(Br)cc(C(=O)N[C@@H]2CCO[C@H]2C)c1	124459185	IJRGKVPKRPBVND-JOYOIKCWSA-N	298.180	2.665	0	50	CFAA	
CCn1ccc2cc(C(=O)NCc3cnc(C)cn3)ccc21	215269848	UYCOZAPEIQTBMS-UHFFFAOYSA-N	294.358	2.690	0	50	CFAA	
Cc1ccc(OC2CCN(Cc3ccnn3C)CC2)cc1	130213771	SBWDXLCPJLNKDG-UHFFFAOYSA-N	285.391	2.772	0	50	CFAA	
NC(=O)Cn1ccnc1-c1ccccc1-c1ccccc1	71419556	NKEMPDIYMRTPOF-UHFFFAOYSA-N	277.327	2.702	0	50	CFAA	
CC[C@@H](CNC(=O)c1cccc(CCC(C)(C)O)c1)OC	72434872	PFDMDGAYHNXZHO-HNNXBMFYSA-N	293.407	2.545	0	50	CFAA	
CC[C@@H](O)Cn1ccnc1-c1ccc(OC(F)F)cc1	71751894	RUAXWJAJCNNDRZ-LLVKDONJSA-N	282.290	2.922	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(N[C@H](C)c3n[nH]c(C)n3)n2n1	72422685	LATOVPBWGHTUNX-SNVBAGLBSA-N	299.382	2.761	0	50	CFAA	
Cc1cccc([C@H](C)CNC(=O)CC2CCNCC2)c1	237387601	PUUXKUCJCSFYEN-CQSZACIVSA-N	274.408	2.604	0	50	CFAA	
O=C(NC1(c2noc(C3CC3)n2)CCCC1)c1ccncc1	174967821	ZPLDPWMASPMEQO-UHFFFAOYSA-N	298.346	2.541	0	50	CFAA	
Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1C	426490009	BHVSNFIKQHRTIZ-UHFFFAOYSA-N	261.346	2.769	0	50	CFAA	
CN(CC[C@@H](O)c1ccccc1)c1cc(C2CC2)ncn1	91326244	BWFDPOOKIUJIMQ-MRXNPFEDSA-N	283.375	2.914	0	50	CFAA	
CN1CC[C@H](CN(C)Cc2ccc3cc(O)ccc3c2)C1	97259215	XJGNMFGKNHOWGY-HNNXBMFYSA-N	284.403	2.929	0	50	CFAA	
O=C(O)C(=O)c1ccc(OCc2ccccc2)cc1	141572556	SXFGFIHDOIADLC-UHFFFAOYSA-N	256.257	2.533	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1ccc(N2CCCC2=O)cc1	96179820	SQHUSUHVDFNRKE-AWEZNQCLSA-N	284.359	2.604	0	50	CFAA	
Cc1cc(C(=O)NCCSC(C)C)cnc1C	97681799	DBWBUHWTQLSZOL-UHFFFAOYSA-N	252.383	2.570	0	50	CFAA	
CCc1cccc(OC2CN(C(=O)c3cnccc3C)C2)c1	92038798	LJEQCJWZABJCFP-UHFFFAOYSA-N	296.370	2.856	0	50	CFAA	
O=C1CSc2ccccc2N1Cc1nccn1C1CC1	95369906	YPKFLHKKQMSFIM-UHFFFAOYSA-N	285.372	2.857	0	50	CFAA	
CS(=O)(=O)Cc1ccc(C2=CCCCC2)nc1	97551343	XTEVNUBLUFFFIL-UHFFFAOYSA-N	251.351	2.584	0	50	CFAA	
CCN(CCCc1ccccc1)Cc1nc(C)n[nH]1	243892754	AKQOVBOUBWZVOV-UHFFFAOYSA-N	258.369	2.568	0	50	CFAA	
CCOc1ccccc1C(=O)N1CCO[C@@H]2CCCC[C@@H]21	298716484	LBNSYGMQXHKLCN-GOEBONIOSA-N	289.375	2.869	0	50	CFAA	
Cc1ncsc1CN1CCC[C@@H](Cn2ccnc2C)C1	670461839	KBIHQTZPWGBSJJ-CQSZACIVSA-N	290.436	2.869	0	50	CFAA	
COc1cc(F)ccc1CN1CCC[C@@H](CCN(C)C)C1	670456137	SWXDTLGDGUJGCA-AWEZNQCLSA-N	294.414	2.998	0	50	CFAA	
CCn1ccc(CNc2ccc3c(c2)CCCC(=O)N3)n1	1422692576	ASGWNSCSAXHFEH-UHFFFAOYSA-N	284.363	2.790	0	50	CFAA	
COc1cccc(C)c1C(=O)N(CCO)C1CCCCC1	952991400	YDBVBFWBOYLRRJ-UHFFFAOYSA-N	291.391	2.771	0	50	CFAA	
CCNC(=O)[C@H]1CCN(Cc2ccccc2-c2ccco2)C1	952987621	KHVHTDNTLZLXCY-HNNXBMFYSA-N	298.386	2.905	0	50	CFAA	
O=C(C1CCCC1)N1CCc2c(ncn2-c2ccccc2)C1	272495133	OOELCKGIEXJEHZ-UHFFFAOYSA-N	295.386	2.947	0	50	CFAA	
Cn1nc(NC(=O)OC(C)(C)C)cc1Br	95802880	ZCHBFOBCVXDLRV-UHFFFAOYSA-N	276.134	2.530	0	50	CFAA	in-vitro
CC(C)c1ccc(NC(=O)Cc2cncn2C)cc1	186771851	WYHBNSDJYJLUEZ-UHFFFAOYSA-N	257.337	2.725	0	50	CFAA	
Cc1ccnc([C@H](C)NC(=O)c2ccc3c(n2)CCCC3)n1	636041168	ZDNPCYACWHDFFG-LBPRGKRZSA-N	296.374	2.550	0	50	CFAA	
C[C@H]1COCC[C@@H]1c1nc(-c2ccc3c(c2)CCO3)no1	194908097	HSRCCLXDUZTMAW-GWCFXTLKSA-N	286.331	2.812	0	50	CFAA	
CCOC(=O)C1CCN(C[C@H]2CC=CCC2)CC1	278671	AEYIWEAZRZVOOS-ZDUSSCGKSA-N	251.370	2.618	0	50	CFAA	
Cc1cc(Cl)ccc1CN1C[C@H]2C[C@H](O)C[C@H]2C1	1857687390	VQKFBWAMEROIDN-NHAGDIPZSA-N	265.784	2.851	0	50	CFAA	
Cc1cc(-c2nnc3n2C[C@@H](Cc2ccccc2)C3)no1	1800414147	LHYAWFNHUQFZEO-ZDUSSCGKSA-N	280.331	2.657	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1	4662559	UCXAITHANWQUDR-GHMZBOCLSA-N	277.295	2.740	0	50	CFAA	
CCOC(=O)/C=C/c1ccnn1-c1ccc(F)cc1	1875339201	DDKZHYPTJODJMJ-BQYQJAHWSA-N	260.268	2.588	0	50	CFAA	
CC(C)SCc1nnc2sc(-c3ccncc3)nn12	1772491267	KIDCAPYXEPGMQA-UHFFFAOYSA-N	291.405	2.889	0	50	CFAA	
CCNc1ncc(Cc2ccc(-n3cccn3)cc2)cn1	1772815856	AEJSKWYMDKPVKF-UHFFFAOYSA-N	279.347	2.685	0	50	CFAA	
Cc1cc(=O)oc2c(C)c(O)c(-c3cc[nH]n3)cc12	13727464	ZKIAECMZBGJAPK-UHFFFAOYSA-N	256.261	2.506	0	50	CFAA	
O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCc1ccccc1	100005615	ZVMICQYOGWAOSU-BETUJISGSA-N	277.320	2.556	0	50	CFAA	
Nc1nc2ccc(C(=O)NC3CCCCC3)cc2s1	337253	RCUPCRRATJFKTJ-UHFFFAOYSA-N	275.377	2.941	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N2CC[C@H](c3nc[nH]n3)C2)CC(C)(C)C1	333465266	MNXIFDTZBSLQTH-FRRDWIJNSA-N	290.411	2.583	0	50	CFAA	
CC[C@H]1CCN(C(=O)CCc2ccccc2C(=O)O)C1	263578623	SVKBZWIKQVFBAQ-LBPRGKRZSA-N	275.348	2.576	0	50	CFAA	
Cc1ccc(S(=O)(=O)[N@]2C[C@H]2c2ccccc2)cc1	1857775689	KUWCTOOXSUPLAW-JKSUJKDBSA-N	273.357	2.741	0	50	CFAA	
Cc1nonc1CN[C@H]1CCCOc2cc(F)ccc21	872137271	RRBKHROLWBDTCX-LBPRGKRZSA-N	277.299	2.521	0	50	CFAA	
CC(C)O[C@@H]1C[C@@H](NC[C@H]2CCn3ccnc3C2)C1(C)C	894047992	GUPOZYVRASBRDO-RRFJBIMHSA-N	291.439	2.627	0	50	CFAA	
O=C(O)C[C@@H](O)CN1CCC[C@@H]1c1cccc2ccccc12	1775999433	TUPGQNCMJYSVCP-RHSMWYFYSA-N	299.370	2.812	0	50	CFAA	
C=CC(=O)Nc1cccc(COCC(F)(F)F)c1	1776000313	UVRDKRQBCUVHPZ-UHFFFAOYSA-N	259.227	2.890	0	50	CFAA	
Cc1ccc(NC(=O)C[C@H]2CC(C)(C)OC2=O)cc1	174705	OBOVUHUGIXKIQO-NSHDSACASA-N	261.321	2.665	0	50	CFAA	
COc1ccc(NC(=S)NC2CCCC2)cc1	346748	GQFGPTUKDUQVOL-UHFFFAOYSA-N	250.367	2.924	0	50	CFAA	
CCN(CC)C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1	2838477	MAENVWJRRGWCSW-UHFFFAOYSA-N	289.162	2.800	0	50	CFAA	
C[C@H](NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O	4168869	NLPKFDZRZJUYRM-XNQNRAEJSA-N	293.407	2.962	0	50	CFAA	
CCc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1	4842595	ZTGVCBNJLLXGLU-UHFFFAOYSA-N	299.326	2.995	0	50	CFAA	
COc1ccccc1CNC(=O)c1cccc(OC(C)=O)c1	4869378	OASWWNITLDWWHZ-UHFFFAOYSA-N	299.326	2.551	0	50	CFAA	
C[C@H](O)c1nnnn1Cc1sc2ccccc2c1Cl	225543110	JCGRICZXBLVYHQ-ZETCQYMHSA-N	294.767	2.643	0	50	CFAA	
C[C@@H](Nc1ncnc2oncc12)[C@H]1C[C@H]2CC[C@H]1C2	225503062	ZXIBNOUNESLHKJ-VPOLOUISSA-N	258.325	2.854	0	50	CFAA	
Cn1nccc1Cc1noc(C2(c3ccccc3)CCC2)n1	225596673	HIMDEWNGBFEBIR-UHFFFAOYSA-N	294.358	2.864	0	50	CFAA	
Cc1ccc(OCCn2c(CCO)nc3ccccc32)cc1	8786111	VZPMSCAFFCLWLO-UHFFFAOYSA-N	296.370	2.959	0	50	CFAA	
CC[C@@H]1CCCN1C(=O)C[C@@H](C)c1c(C)n[nH]c1C	343254813	UNOIXZCVAWACDY-ZWNOBZJWSA-N	263.385	2.921	0	50	CFAA	
O=C(NCCc1nc(-c2ccccc2)no1)c1ccccc1	9135097	BBMSJYXSJCLHBB-UHFFFAOYSA-N	293.326	2.709	0	50	CFAA	
CC[C@@H](C(=O)N(C)C)n1cc(C)c(-c2cccs2)n1	59816238	XGRMEZVNBHITOS-NSHDSACASA-N	277.393	2.959	0	50	CFAA	
CC(C)CCOCCSc1ncnc2[nH]cnc12	118179835	BNMKHQTVAQEIGT-UHFFFAOYSA-N	266.370	2.508	0	50	CFAA	
COc1cc(N[C@@H](Cn2ccnc2)c2ccccc2)ncn1	65380406	JYIODALEBJNNOF-AWEZNQCLSA-N	295.346	2.535	0	50	CFAA	
CCCn1ccnc1[C@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21	65382561	VVBJDRBKNWQAQG-NSHDSACASA-N	299.378	2.758	0	50	CFAA	
CN(C)CCN(Cc1ccccc1)Cc1ccc(O)cc1	22578853	HQBLNEGZHGAXBV-UHFFFAOYSA-N	284.403	2.956	0	50	CFAA	
COC(=O)c1scc(-c2cccc(F)c2)c1N	67172778	ZTZYXFCVNQMSHF-UHFFFAOYSA-N	251.282	2.923	0	50	CFAA	
C=CC(=O)N1CC(OCc2cccc3ccccc23)C1	328600531	YJSSPUOGVISTRQ-UHFFFAOYSA-N	267.328	2.753	0	50	CFAA	
CCOC(=O)c1c(C)oc2c1C(=O)CC(C)(C)C2	2562032	WNIJIQDININTIA-UHFFFAOYSA-N	250.294	2.920	0	50	CFAA	
O=C(c1nc2ccccc2[nH]1)N1C[C@H]2CC=CC[C@H]2C1	75493568	NOWGGDFJGJLOLQ-TXEJJXNPSA-N	267.332	2.601	0	50	CFAA	
Oc1ccc(Cc2ccccc2Br)nn1	4002971	LQKPBYNQAJDOBP-UHFFFAOYSA-N	265.110	2.536	0	50	CFAA	
c1cn(Cc2ccc(-c3ccc4c(c3)OCO4)nc2)cn1	215039496	KXIJUGDDYXRWGS-UHFFFAOYSA-N	279.299	2.722	0	50	CFAA	
C[C@H](C(=O)N(Cc1ccco1)Cc1ccco1)n1ccnc1	76924967	FTHHNZABMWJIKY-CYBMUJFWSA-N	299.330	2.859	0	50	CFAA	
COc1cccc([C@H]2CCN2C(=O)c2ccc(C)n2C)c1	215178153	KQQVYCQGZCAEFB-OAHLLOKOSA-N	284.359	2.929	0	50	CFAA	
CC(C)(C(=O)N1CCOc2ccc(F)cc2C1)C1CC1	335840231	LJDHWUUITSLIMY-UHFFFAOYSA-N	277.339	2.983	0	50	CFAA	
Cc1cc(NC[C@H](c2ccco2)N(C)C)n2nc(C)cc2n1	72468466	CRFBABVJDHUWBO-CYBMUJFWSA-N	299.378	2.654	0	50	CFAA	
CCn1ccnc1C(=O)N1C[C@H](C)Cc2ccccc21	336094679	PYMMSWOTGUTEFW-GFCCVEGCSA-N	269.348	2.742	0	50	CFAA	
Oc1cccc(CN2CCCC[C@H]2CN2CCCC2)c1	216397509	QABIYOSCUBIUGF-INIZCTEOSA-N	274.408	2.843	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)N1CC(c2ccccn2)C1	72149912	YAFQKTMSXNXAGN-QGZVFWFLSA-N	296.370	2.865	0	50	CFAA	
Cc1nc(C[C@H]2CCCN(c3nc4ccccc4o3)C2)no1	240555660	GXATWOQSOOXGPR-GFCCVEGCSA-N	298.346	2.978	0	50	CFAA	
Cc1cc(C)nc(N2CC[C@@H](c3ccccc3C(=O)O)C2)n1	72164755	VVSXEOMUMLWXEK-CYBMUJFWSA-N	297.358	2.786	0	50	CFAA	
CC(C)CCO[C@H](C)C(=O)N[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C	242389415	ZXBOGXGPUGDBLN-LXTVHRRPSA-N	297.439	2.757	0	50	CFAA	
C[C@@H](c1ccc(-c2nc(N(C)C)ns2)cc1)N(C)C	426604514	OUPRWTQGJIEIAX-JTQLQIEISA-N	276.409	2.894	0	50	CFAA	
CCCn1nccc1NC(=O)[C@H](C)Sc1ccccn1	84973059	OKIYXQLBBMOXEA-NSHDSACASA-N	290.392	2.807	0	50	CFAA	
CSCc1ccc(C(=O)N(C)[C@H](C)c2ccncn2)o1	220725738	CECVHYOXWMZWRE-SNVBAGLBSA-N	291.376	2.766	0	50	CFAA	
CC(C)=CCCN1CCC[C@@H](c2ccn(CC(=O)O)n2)C1	426662559	XGQRLSHOFBHTDI-CQSZACIVSA-N	291.395	2.503	0	50	CFAA	
CCCCNC[C@H]1COc2c(C)ccc(C)c2C1=O	96026801	BJAWQWUGJAJGHM-ZDUSSCGKSA-N	261.365	2.884	0	50	CFAA	
CN1CCCC[C@H]1CCC(=O)NCc1cccc(F)c1	95382621	QPVJTNKIMCPJBS-HNNXBMFYSA-N	278.371	2.706	0	50	CFAA	
CC(C)C/C=C(\CN1CCO[C@H](CN)C1)c1ccccc1	426618083	GGHDJXMHOBQRCS-JIARHERNSA-N	288.435	2.776	0	50	CFAA	
Cn1nc(C(=O)N2CCC[C@H]2c2ccco2)c2c1CCCC2	97654142	RPIOWVMCMNAWIF-AWEZNQCLSA-N	299.374	2.869	0	50	CFAA	
CCCN(C(=O)C1CCOCC1)C1Cc2ccccc2C1	97766356	NWEYEKOIMLIZNC-UHFFFAOYSA-N	287.403	2.819	0	50	CFAA	
CC[C@@H](C(=O)NCN1CCCCC1)c1ccccc1	96026533	JORYREZKSOUJLR-OAHLLOKOSA-N	260.381	2.740	0	50	CFAA	
CNCc1cc(-c2ccc(F)cc2Br)n[nH]1	234412313	ZGVROBYZHZTKFA-UHFFFAOYSA-N	284.132	2.698	0	50	CFAA	
CCn1c(CN2C[C@H]3CC[C@@H]2CN(C)C3)nc2ccccc21	91440573	WAIPSXMCHIGVOX-LSDHHAIUSA-N	298.434	2.582	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(N)nc1)c1ccccc1Cl	50201786	YBXXBPHFSNGAFH-SECBINFHSA-N	275.739	2.808	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NC[C@@H]1CCCO1	246119854	LGKURTKHMCOGPX-ZOBORPQBSA-N	266.385	2.528	0	50	CFAA	
CCOc1ccccc1C(=O)N1CCO[C@H]2CCCC[C@@H]21	298716490	LBNSYGMQXHKLCN-HOCLYGCPSA-N	289.375	2.869	0	50	CFAA	
CO[C@H](C(=O)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	265639682	SVDSVPIFNYMHGK-MXAVVETBSA-N	259.349	2.679	0	50	CFAA	
Cc1ccc2c(NC(=O)NC[C@@H]3CCOC3)cccc2n1	299801340	VTGYEEPCOMBPEF-LBPRGKRZSA-N	285.347	2.701	0	50	CFAA	
CN(C[C@@H]1Cc2ccccc2O1)C(=O)c1cccn1C1CC1	299782900	DZLIUWVXDRFVPA-HNNXBMFYSA-N	296.370	2.899	0	50	CFAA	
Nc1ccnc(NCC2(c3ccccc3)CCCC2)n1	827578483	MUTNGJILHGHTPI-UHFFFAOYSA-N	268.364	2.983	0	50	CFAA	
C[C@@H](C1=CCCCC1)n1cnc2cccnc2c1=O	584884453	YLAQNPMDQVHLBB-NSHDSACASA-N	255.321	2.853	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cc(C(=O)O)ccc2F)cc1	65354395	HYOYAUNKHNTOHN-UHFFFAOYSA-N	287.290	2.893	0	50	CFAA	in-vitro
Cc1cnccc1CN(C)C(=O)[C@H]1CCOC(C)(C)C1	952868027	AHTCYLZTMZNXTO-ZDUSSCGKSA-N	276.380	2.554	0	50	CFAA	
C[C@H](CN1CC[C@H](CO)C1)c1cccc(Cl)c1	187103764	MMFRHRRTGDGTNL-NEPJUHHUSA-N	253.773	2.758	0	50	CFAA	
Cc1ccc(Cc2nnn(CC(=O)C3CCCCC3)n2)cc1	190694978	SKSDNCJLVZERAO-UHFFFAOYSA-N	298.390	2.722	0	50	CFAA	
CCNc1nnc(SCc2ncc(C)o2)s1	134015584	RSFNTFWWBJWGSP-UHFFFAOYSA-N	256.356	2.559	0	50	CFAA	
c1cncc(-c2nc(C3(c4ccncc4)CCC3)no2)c1	656031344	IGGFFHCRPFCFDV-UHFFFAOYSA-N	278.315	2.997	0	50	CFAA	
CCOc1ccc(OCc2snnc2C)cc1	585090025	VKOBJJRCPGSGLB-UHFFFAOYSA-N	250.323	2.824	0	50	CFAA	
Cn1ncc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c1Cl	585128094	RQDXLECRUPDYEW-GUBZILKMSA-N	267.760	2.838	0	50	CFAA	
CCn1c(O)nnc1SCc1nsc2ccccc12	585118113	CDJRESNQCCSFKT-UHFFFAOYSA-N	292.389	2.906	0	50	CFAA	
CC(C)NS(=O)(=O)c1ccc(C(C)(C)C)cc1	571059	ZPMCVZUPBMTCLE-UHFFFAOYSA-N	255.383	2.671	0	50	CFAA	
O=C(NC1CC1)c1cc(Br)ccc1Cl	6880474	HVXQTKXSRJBMDT-UHFFFAOYSA-N	274.545	2.995	0	50	CFAA	in-vitro
Nc1nnc(S[C@H]2CCCc3ccc(F)cc32)[nH]1	155293480	PQBGTSIAVUWUCG-JTQLQIEISA-N	264.329	2.696	0	50	CFAA	
COCCN1CCCC[C@H]1c1nnc(C2CCC2)o1	583275200	DWLWFRRBMGHJAA-LBPRGKRZSA-N	265.357	2.511	0	50	CFAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2cnc(C(=O)O)cn2)C1	1772706691	OYGXPRFZYXEHFQ-MLGOLLRUSA-N	289.379	2.575	0	50	CFAA	
c1ccc(-c2nc(C3CCOCC3)n([C@H]3CCOC3)n2)cc1	1772819465	USOARVOWYPCVGC-HNNXBMFYSA-N	299.374	2.801	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)CCCCc1cccnc1)C2	1772805613	QNCDJPUSFHILKY-HOCLYGCPSA-N	258.365	2.663	0	50	CFAA	
COCc1nnc(NC(=O)CCc2ccc(C)cc2)s1	11990521	FBLYQOWRJPEXBN-UHFFFAOYSA-N	291.376	2.564	0	50	CFAA	
CC(C)[C@@H](N1CCCCC1=O)n1nnc2ccccc21	5285104	TUQOPPPGGIOROC-HNNXBMFYSA-N	272.352	2.598	0	50	CFAA	
CCn1ccnc1CN(C)Cc1nc(-c2ccccc2)no1	12445179	OVTXLENQAFRXQY-UHFFFAOYSA-N	297.362	2.585	0	50	CFAA	
COc1ccccc1C(=O)[C@H]1CCCN(Cc2cnc[nH]2)C1	19145106	MNHVZHYDGBJGPG-ZDUSSCGKSA-N	299.374	2.513	0	50	CFAA	
Fc1cccc(OC2CCN(CCn3cccn3)CC2)c1	19791158	VDTZEHHRDDBELI-UHFFFAOYSA-N	289.354	2.566	0	50	CFAA	
CC(C)N1CC[C@H](N)[C@H]1c1ccc(Cl)c(F)c1	101630946	ICBHPSKIKLGCED-QWHCGFSZSA-N	256.752	2.962	0	50	CFAA	in-vitro
O=C(OCC1CC1)c1cnc(Cl)nc1C(F)(F)F	2170139	VAQJVLCEIMTYHZ-UHFFFAOYSA-N	280.633	2.716	0	50	CFAA	in-vitro
CCC(CC)NC(=O)Nc1cc(-c2ccco2)nn1C	252494948	OIVLUTMWKCVDRF-UHFFFAOYSA-N	276.340	2.990	0	50	CFAA	
CCN(Cc1ccccc1)C(=O)C1(N)Cc2ccccc2C1	370798103	ILIJZPHBBAKAAZ-UHFFFAOYSA-N	294.398	2.531	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2csc(Nc3ccccn3)n2)C1	265598420	LBJSVUJYHNBNFD-SNVBAGLBSA-N	288.376	2.764	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)CCN1C(=O)C1CCC(F)(F)CC1	235308714	DLDITAAAISEUGU-MWLCHTKSSA-N	289.322	2.524	0	50	CFAA	
CN1C(=O)CCC12CCN([C@@H]1CCC(C)(C)C1)CC2	1258608969	PRZDGEZSJPSYAK-CYBMUJFWSA-N	264.413	2.652	0	50	CFAA	
CCN(C(=O)c1cc2ccc(Cl)cc2[nH]1)[C@H]1CCNC1	1875270188	LLMJOWWLBTZTGI-LBPRGKRZSA-N	291.782	2.645	0	50	CFAA	
CN(C)Cc1cc(C(=O)N2CCCc3ccccc32)ccn1	1875339565	OPEKKTREIYYVTR-UHFFFAOYSA-N	295.386	2.736	0	50	CFAA	
CC(C)C(=O)N1CCN(Cc2ccccc2Cl)CC1	12381850	ZHCHBLQFBRXVNL-UHFFFAOYSA-N	280.799	2.640	0	50	CFAA	
CC(C)c1cncc(NC(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)c1	888235229	HAKSKRARVWIERB-TUKIKUTGSA-N	274.364	2.959	0	50	CFAA	
Cc1ncc2c(n1)CCC[C@@H]2NC(=O)Cc1ccccc1	1772829775	UEPSHJJTWGBLPC-INIZCTEOSA-N	281.359	2.521	0	50	CFAA	
c1cc(CN2CCC[C@@H](N3CCCC3)C2)cs1	20538156	APHLBOJQIJKAFK-CQSZACIVSA-N	250.411	2.808	0	50	CFAA	
CC(C)[C@@H]1CN(Cc2noc(C(C)(C)C)n2)CCCO1	328884928	YVCNRUPHXWSXAD-LBPRGKRZSA-N	281.400	2.614	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N2CCCc3ccccc3C2)c1C	2100483415	RWKZVXRVKIWJAH-UHFFFAOYSA-N	297.402	2.934	0	50	CFAA	
CCOC(=O)c1c(NC(C)=O)sc2c1CC(C)(C)OC2	182253	TVAQALWFSOMMDO-UHFFFAOYSA-N	297.376	2.735	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	341419	ZUQGGJINTUPOSO-KBPBESRZSA-N	289.331	2.719	0	50	CFAA	
O=C1C2=C(CCCC2)C(=O)N1c1cc(O)c(Cl)cc1F	407585	CGWJDVCUCCBSNL-UHFFFAOYSA-N	295.697	2.929	0	50	CFAA	
O=C(C1CCN(Cc2ccccc2)CC1)N1CCCC1	455565	IINLAWYOYBNOJT-UHFFFAOYSA-N	272.392	2.521	0	50	CFAA	
O=C(COC(=O)c1ccc(F)cc1)c1ccccc1	482140	JMKXNLKFKYELHU-UHFFFAOYSA-N	258.248	2.865	0	50	CFAA	
COc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)n2)cc1	514295	YGUMGOJGOZXCDN-LBPRGKRZSA-N	286.331	2.805	0	50	CFAA	
c1coc(-c2nn3c(-c4ccncc4)nnc3s2)c1	532827	YQBKKVIOJKKXIX-UHFFFAOYSA-N	269.289	2.508	0	50	CFAA	
Cc1nc(CN2CC[C@H](c3ccccc3)CCC2=O)no1	2356138255	KEIWDGFIUDMZGR-CQSZACIVSA-N	285.347	2.674	0	50	CFAA	
CCCCNC(=S)NC(=O)c1ccc(Cl)cc1	2905779	LDYHLSGILDJCAJ-UHFFFAOYSA-N	270.785	2.744	0	50	CFAA	
Cc1cc(O[C@H](C)C(=O)NC[C@H]2CCCO2)ccc1Cl	4870027	NNWHLJFKQXINDP-DGCLKSJQSA-N	297.782	2.711	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc2c(c1)OCO2)c1ccncc1	6714537	GMRJPCUTGIBZDV-JTQLQIEISA-N	285.303	2.693	0	50	CFAA	
Cc1nnc2sc(-c3cccc4ccccc34)nn2c1=O	6759410	DKOFQBJZRMTEJK-UHFFFAOYSA-N	294.339	2.675	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)c2cccc(C)c2)c1	8206705	ZVIGODKQBMZULV-UHFFFAOYSA-N	282.343	2.672	0	50	CFAA	
CCOCCOc1ccc(NC(=O)c2ccco2)cc1	9878327	BAIUALJMZCBIHP-UHFFFAOYSA-N	275.304	2.947	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1	100320437	BJPNWFMYSRHCNM-VIRABCJISA-N	285.343	2.765	0	50	CFAA	
CCOC1CC2(CCN(Cc3cnc(N(C)C)s3)C2)C1	348866740	HBESOKHFABWJCQ-UHFFFAOYSA-N	295.452	2.600	0	50	CFAA	
O=c1c2ccccc2nc(S)n1-c1ccc2c(c1)COC2	134078043	WCTJMZNVQYZFDA-UHFFFAOYSA-N	296.351	2.705	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)NC[C@@H]2CCCN(C)C2)c1	67691905	ALYPBJDEQPTRIX-KRWDZBQOSA-N	288.435	2.694	0	50	CFAA	
OCC1CCN([C@H]2CCCN(CC3CCCCC3)C2)CC1	23374320	IEHJVCCTRSSOHP-SFHVURJKSA-N	294.483	2.735	0	50	CFAA	
O[C@H](CCc1ccccc1)C1CCN(Cc2ncc[nH]2)CC1	65526261	YQCNODXVKWSNMY-QGZVFWFLSA-N	299.418	2.615	0	50	CFAA	
CSC[C@H](C)NCCCc1nc2ccc(F)cc2[nH]1	67909046	DIXQPSYLPCASQT-JTQLQIEISA-N	281.400	2.976	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccc(C)cc2)CCN(C)[C@@H]1C	33864873	ROOQMFGONPGNRH-CJNGLKHVSA-N	261.365	2.868	0	50	CFAA	
OC[C@@H]1COCCN1Cc1ccc(-c2ccccc2)s1	215643533	WUVCJIOKITUYRQ-CQSZACIVSA-N	289.400	2.608	0	50	CFAA	
CCOC1=C(C)N(C)C(=O)N[C@@H]1c1cccc(OC)c1	2796097	CZXDKLUBWSXWKM-CYBMUJFWSA-N	276.336	2.659	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NCC(=O)c1cccs1	126108710	UGTZACLUVSVFHX-LLVKDONJSA-N	289.356	2.515	0	50	CFAA	
OC1=NC[C@@]2(CCCN(c3ncnc4ccsc34)C2)C1	329374329	KZTFINGDRSVCHN-CQSZACIVSA-N	288.376	2.638	0	50	CFAA	
c1ccc(-n2cnnc2CN[C@@H]2CCC23CCC3)cc1	281957296	AUMCYWOVYLCEER-CQSZACIVSA-N	268.364	2.690	0	50	CFAA	
CC(C)(CNC(=O)N[C@@H]1CC12CCOCC2)C1=CCCC1	333166931	IMARTZOHXRIJEA-CQSZACIVSA-N	292.423	2.991	0	50	CFAA	
CCn1nccc1C(=O)Nc1cccc(-c2cnco2)c1	129221911	QQXPIJOQHZFBSR-UHFFFAOYSA-N	282.303	2.810	0	50	CFAA	
C[C@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@@H]1C	336151644	BNLKYYCSMDORGG-RYUDHWBXSA-N	256.349	2.906	0	50	CFAA	
O=C(C[C@H]1CCCC[C@@H]1O)Nc1cccc(Cl)c1O	239761750	CKIXQPJBXHEDSL-SKDRFNHKSA-N	283.755	2.925	0	50	CFAA	
Cc1nn(C)c(N)c1Cc1ccccc1C(F)(F)F	44126225	UJZRMJVPINBLLE-UHFFFAOYSA-N	269.270	2.920	0	50	CFAA	
Cc1nc(CC(C)C)sc1C(=O)N(C)[C@@H]1CCC[C@H]1O	341790230	NITGJSFPWISLAE-VXGBXAGGSA-N	296.436	2.635	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@@H](C)[C@H](C)C(=O)O)cc1C	263392854	DAUCOJZJGDMJDN-UWVGGRQHSA-N	283.755	2.796	0	50	CFAA	
CSc1ccccc1C(=O)N(C)C1CCOCC1	220269495	JCBVPXJSKAYDFI-UHFFFAOYSA-N	265.378	2.660	0	50	CFAA	
Cc1nc2ncc(-c3cccc4cnccc34)cn2n1	426651286	JLIIBNXVLRJVQO-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	
Cc1nc(-c2ccccc2C(N)=O)c2ccccc2n1	96159718	QQFRWJDMOORGNX-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
Cc1cc(CNC(=O)CCCN2CCCCC2)cc(C)n1	95356532	VAPBACQDODMXDL-UHFFFAOYSA-N	289.423	2.581	0	50	CFAA	
COc1ccc(-c2cn[nH]c2-c2ccncc2)c(OC)n1	96149531	VZDWVYFRZWLTKZ-UHFFFAOYSA-N	282.303	2.551	0	50	CFAA	
O=C(NO[C@@H]1CCCCO1)[C@@H]1C[C@H]1C1CCCCC1	162751564	QYQZJRCSPCILRK-BFHYXJOUSA-N	267.369	2.777	0	50	CFAA	
CSCc1noc([C@@H]2CCCN(C(C)C)C2)n1	96166642	PIYHOJFCCLJFKU-SNVBAGLBSA-N	255.387	2.520	0	50	CFAA	
COc1cc(C)ccc1OCCN(C)C[C@H]1CCCCO1	244707934	KKJASWAGHFGOMM-OAHLLOKOSA-N	293.407	2.883	0	50	CFAA	
O[C@@H](CN1CC(c2nc3ccccc3[nH]2)C1)c1ccccc1	244811695	SJNDACPAOINFBQ-KRWDZBQOSA-N	293.370	2.696	0	50	CFAA	
CN1CCC2(CCN(c3nccc4ccccc34)CC2)C1=O	624162464	ANRIEWGUDLLEKX-UHFFFAOYSA-N	295.386	2.684	0	50	CFAA	
COC(=O)c1nn(C)cc1-c1cccc(COC(C)C)c1	600945833	NKHQOFSNIMTNTJ-UHFFFAOYSA-N	288.347	2.799	0	50	CFAA	
CC[C@@H](NC(=O)c1n[nH]c(C)c1Cl)c1ncccc1C	534667023	MFIYYSSTNNBXRW-SNVBAGLBSA-N	292.770	2.956	0	50	CFAA	
CCOC(=O)Cc1ccnc(Cl)c1Br	263623540	IIISLCQLPPZQHQ-UHFFFAOYSA-N	278.533	2.603	0	50	CFAA	
Cc1cccc2nc(CN[C@H]3CCCSC3)[nH]c12	534662397	JXPRSYYTMOGCRD-NSHDSACASA-N	261.394	2.857	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)Cc2c(C)n[nH]c2C)c(C)s1	299798915	SYJQVDVWUYQXBP-SECBINFHSA-N	292.408	2.520	0	50	CFAA	
Cc1ccc2c(=O)n(C[C@H](C)Oc3cccnc3)cnc2c1	584891597	SRKGWXDWEYGBEM-ZDUSSCGKSA-N	295.342	2.567	0	50	CFAA	
COC(=O)CCCSc1cncc(Br)c1	757207355	ACNNYOGLSFAPDD-UHFFFAOYSA-N	290.182	2.889	0	50	CFAA	
Cc1oc(CN(C)C(=O)CC2CCCC2)cc1C(=O)O	268926699	FQWAIPKEVVMHKP-UHFFFAOYSA-N	279.336	2.825	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)CSC(C)C	952968265	KSMWRPVOHHFKLQ-UHFFFAOYSA-N	283.441	2.559	0	50	CFAA	
C[C@H](NC(=O)c1cc(Cl)nc(Cl)c1)C(F)F	390271204	HVDXHBWOUNWGAQ-BYPYZUCNSA-N	269.078	2.772	0	50	CFAA	
O=C1CCc2cc(OC[C@H](O)c3ccccc3)ccc21	187358667	CNYNNLVDUUKQIK-KRWDZBQOSA-N	268.312	2.928	0	50	CFAA	
C[C@H]1CN(C)[C@H](C)CN1C(=O)c1cnc(-c2ccccc2)o1	585135643	ULGOSXJNQVVMQY-OLZOCXBDSA-N	299.374	2.506	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@@H]2CCC[C@@H]21	738443090	UWIHAZAMAAEFAB-WPRPVWTQSA-N	251.717	2.751	0	50	CFAA	
Cc1ncccc1CNC[C@H]1OCCc2sc(F)cc21	1615542044	XITKGKWGXSLPIC-CYBMUJFWSA-N	292.379	2.994	0	50	CFAA	
C[C@H](NC(=O)Cc1c(F)cccc1Cl)c1cnc[nH]1	1857690439	CSTWONVZBQOJFH-QMMMGPOBSA-N	281.718	2.622	0	50	CFAA	
CC(C)(C)[C@H]1CN(CC(=O)O)C[C@@H](c2ccccc2)O1	1529195346	KKTTWSIHRIHFOM-UONOGXRCSA-N	277.364	2.559	0	50	CFAA	
Cc1nn2c(CSCCc3ccccc3)nnc2s1	1772491180	BRKBGYIOGYUGQC-UHFFFAOYSA-N	290.417	2.970	0	50	CFAA	
C[C@@]12C[C@@H]1CN(Cc1nnc(-c3cccc(F)c3)o1)C2	1772810389	LVXCHJMTWZTHGO-ABAIWWIYSA-N	273.311	2.718	0	50	CFAA	
CCN1CCN(Cc2ccccc2C(F)(F)F)CC1	19536847	KBTDIEBBNRENFE-UHFFFAOYSA-N	272.314	2.843	0	50	CFAA	
CCc1ocnc1C(=O)N1CCO[C@H](CCCC(C)C)C1	12575508	SJQBKMSARRFEIQ-CYBMUJFWSA-N	294.395	2.904	0	50	CFAA	
Cc1ccc(COC[C@H](O)CN2C[C@H](C)C[C@@H](C)C2)cc1	16578583	CTVNKDWSXDCUMW-JFIYKMOQSA-N	291.435	2.850	0	50	CFAA	
O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1	17781549	LLAHCLJNKMLHCQ-UHFFFAOYSA-N	296.351	2.898	0	50	CFAA	biogenic,in-vitro
Cc1cc(-c2nnc3n2C[C@H](Cc2ccccc2)C3)on1	1857683278	TZVURWMTFQCFMG-CYBMUJFWSA-N	280.331	2.657	0	50	CFAA	
CCN1CC[C@@H](n2ccnc2-c2ccc(F)cc2OC)C1	1857727491	UHUCXVBNJVHNIW-CYBMUJFWSA-N	289.354	2.965	0	50	CFAA	
NC(=O)c1cc(N2CCC[C@@H]2C2CCCCC2)ccn1	131687295	PKZBKCBZEQCFSQ-OAHLLOKOSA-N	273.380	2.730	0	50	CFAA	
CCNCCOc1ccc(-c2cccc(CC(=O)O)c2)cc1	1875244942	BYINAUSXCQXXAG-UHFFFAOYSA-N	299.370	2.969	0	50	CFAA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1cccc(Cl)c1	100293249	COXGMHOTCMIWCZ-NGERZBJRSA-N	291.734	2.801	0	50	CFAA	
O=C1C[C@H](c2ccccc2)N(c2ccccc2)C1=O	5999601	OFVBTYFBRFXURE-CQSZACIVSA-N	251.285	2.734	0	50	CFAA	
CC(C)c1csc2nc(Cc3ccon3)[nH]c(=O)c12	150715961	SEUNYCLZMFFLOU-UHFFFAOYSA-N	275.333	2.687	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)n2)cc1	35269457	BRWRHUDIVGYBEO-XVIXHAIJSA-N	296.326	2.710	0	50	CFAA	
O=C(NC1CCC1)N1CC[C@H](Cc2ccc(F)cc2)C1	265626960	QZDVBYBGVPXCPI-CYBMUJFWSA-N	276.355	2.952	0	50	CFAA	
C=CC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1	863971176	HUEIHDPHHBGIFA-UHFFFAOYSA-N	276.405	2.914	0	50	CFAA	
C=C=CCNC(=O)NC[C@@H](C)Cc1cccs1	952883969	QBMYSHCTSNPIHO-NSHDSACASA-N	250.367	2.567	0	50	CFAA	
CCOc1ccc(CN2[C@H](C(=O)O)CC[C@H]2CC)cc1	1875283360	OZNCGPSAUUEJNP-HIFRSBDPSA-N	277.364	2.913	0	50	CFAA	
CN(Cc1cscn1)c1nc2cccnc2s1	1875341891	MWKOOXNSHAWGQU-UHFFFAOYSA-N	262.363	2.784	0	50	CFAA	
c1cc(OC[C@H]2C[N@]2CC2CC2)c2ccncc2c1	1875378913	KXXMSWOXJAZVRX-KDOFPFPSSA-N	254.333	2.708	0	50	CFAA	
O=C(O)CC[C@H]1CCCCN1C(=O)CC1CCSCC1	161839327	LIHDNUFDZCYVSQ-CYBMUJFWSA-N	299.436	2.766	0	50	CFAA	
Cn1cnc2cc(-c3ccccc3C(=O)O)ccc21	563206186	FVJDQLGNIYNOGM-UHFFFAOYSA-N	252.273	2.939	0	50	CFAA	
N[C@@H]1CC[C@@H](C(F)(F)F)N(C(=O)CC2CCCCC2)C1	379023463	BQPLLVAIUGRVFM-NEPJUHHUSA-N	292.345	2.837	0	50	CFAA	
COc1ccc(CNC2=CC(=O)OC23CCCCC3)cc1	52037	YSMBYYTVQXQODQ-UHFFFAOYSA-N	287.359	2.928	0	50	CFAA	
O=C1COc2c(NCc3cnccc3Cl)cccc2N1	2325868965	SFDINKMCAUAATB-UHFFFAOYSA-N	289.722	2.678	0	50	CFAA	
CC(C)(C)OC(=O)NCCCC12CC(C(=O)O)(C1)C2	2325874301	HREWBKSTNXFUDP-UHFFFAOYSA-N	269.341	2.546	0	50	CFAA	
COc1ccccc1NC(=O)COc1ccccc1C=O	336078	MLWBEHSDHYLMGJ-UHFFFAOYSA-N	285.299	2.525	0	50	CFAA	
CO[C@H]1CCCC[C@H]1NCCc1cccc(F)c1	758200	ATOIFDNGIQBLAA-CABCVRRESA-N	251.345	2.915	0	50	CFAA	
CCc1ccc(N2C[C@H](C(=O)N[C@H](C)CC)CC2=O)cc1	800641	VJDMRAQUGZTGMN-TZMCWYRMSA-N	288.391	2.517	0	50	CFAA	
CC(C)OCCCNC(=O)NC(=O)c1ccc(Cl)cc1	1891140	OFIMSGPXJWQXQD-UHFFFAOYSA-N	298.770	2.595	0	50	CFAA	
COc1c(C)cc(Nc2nnc([C@H](C)N)s2)cc1C	2356137985	DGFFDYFWLCNMOB-VIFPVBQESA-N	278.381	2.927	0	50	CFAA	
Cc1ccc(Cl)c(OC[C@@H](O)Cn2ccnc2C)c1	6705505	BJOMKBJPUSFMLY-LBPRGKRZSA-N	280.755	2.593	0	50	CFAA	
C[C@H](NC(=O)c1cc(F)c(F)cc1Cl)[C@@H]1CCCO1	6730330	WAXBOMMKEWXYSK-MADCSZMMSA-N	289.709	2.916	0	50	CFAA	
C[C@H]1CCN(Cc2cnnn2C)c2ccccc2S1	225416043	JBLQGOKJOVCOBN-NSHDSACASA-N	274.393	2.706	0	50	CFAA	
Cc1cc(C)c(C(=O)CC(=O)c2ccccc2)c(O)n1	101364607	BRNBHQLBIGHDKN-UHFFFAOYSA-N	269.300	2.860	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c1	101115636	KJAYYRKVLZQPLF-KBUPBQIOSA-N	279.339	2.697	0	50	CFAA	
COc1ccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c(OC)c1	107362171	OUMHUBOURYAKPV-CHPZLBCBSA-N	287.359	2.934	0	50	CFAA	
Cc1ccc2cc(CN(C)Cc3ccccn3)c(=O)[nH]c2c1	67954547	HMRBKERAGAEQIV-UHFFFAOYSA-N	293.370	2.864	0	50	CFAA	
COc1ccc(-c2cccc3c2O[C@@H](CN)C3)cc1F	67966542	HSQBYAMLGRKPKO-GFCCVEGCSA-N	273.307	2.764	0	50	CFAA	
CC[C@H](C(=O)O)N1C[C@H](c2ccc(OC)cc2)C[C@H]1C	248983789	UMQWQFBNQFMWBQ-UXIGCNINSA-N	277.364	2.736	0	50	CFAA	
CN1CC[C@@H](NC(=O)C(C)(C)C(F)F)[C@@H]1c1ccccc1	350670894	UZODWFXRQJPZBJ-OLZOCXBDSA-N	296.361	2.839	0	50	CFAA	
CCc1cc(NCc2ccccn2)n2nc(C)c(C)c2n1	72480799	UATAXOYZINMHGF-UHFFFAOYSA-N	281.363	2.916	0	50	CFAA	
C(CC[C@H]1CCCO1)CNC1CSCCSC1	67714145	SBFVLJLLVSLRNA-ZDUSSCGKSA-N	275.483	2.774	0	50	CFAA	
CN(C)c1ccnc(NCc2cc3ccccc3[nH]2)n1	301714309	ZKMOJLLUAYRTMA-UHFFFAOYSA-N	267.336	2.636	0	50	CFAA	
O=C(c1cc(-c2cccs2)on1)N1CCSCC1	2806528	BLQQVPVKVULLLH-UHFFFAOYSA-N	280.374	2.592	0	50	CFAA	
Cn1cc(N[C@@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@H]32)cn1	230102011	GMZNYPJBRUTMIJ-KBAYOESNSA-N	296.418	2.743	0	50	CFAA	
C[C@H]1CN(Cc2cc(F)ccc2-n2cccn2)C[C@@H](C)O1	219780929	OWLASCMFGFOYEW-BETUJISGSA-N	289.354	2.621	0	50	CFAA	
CC(C)C(=O)N1CCC(N[C@H]2CCCc3occc32)CC1	122189544	IGPWUGMXAMYXEV-HNNXBMFYSA-N	290.407	2.894	0	50	CFAA	
CC(=O)N1CCCN(Cc2cnoc2C)c2ccccc21	129099294	KSMUECGUFHGDIZ-UHFFFAOYSA-N	285.347	2.746	0	50	CFAA	
O=C1C[C@H]2CCCN3CCc4c(n1c1ccccc41)[C@H]23	70439299	LHRKWGOSUROUHK-BZNIZROVSA-N	266.344	2.994	0	50	CFAA	
Cc1cc(C(=O)NC2(CC(=N)O)CCC2)ccc1F	332462078	POWKQLFEHZBNOE-UHFFFAOYSA-N	264.300	2.712	0	50	CFAA	
Cc1cc(CC(=O)NCc2csc3ccccc23)n[nH]1	445836117	ZYOPMTAVKSMYPL-UHFFFAOYSA-N	285.372	2.792	0	50	CFAA	
COC[C@H]1CCN1Cc1csc(C(C)(C)C)n1	339284490	FXQYKDOGVZSZSR-LLVKDONJSA-N	254.399	2.661	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2cc(C)c(F)cc2Cl)C1	237309770	AYSARSQOGAYCLZ-LLVKDONJSA-N	298.789	2.859	0	50	CFAA	
CN1Cc2c(NC(=O)N3CCCCCC3)cccc2C1=O	333933053	HKZGJQPMZCILLF-UHFFFAOYSA-N	287.363	2.680	0	50	CFAA	
Fc1cccc2c1CCC[C@@H]2NCc1cncnc1	336213101	BRGKLXWYTGJQGR-HNNXBMFYSA-N	257.312	2.783	0	50	CFAA	
CC(C)(C)C[C@@H](O)CNc1nc(C(F)(F)F)ns1	228786765	VWWQNCFSTTXQKH-ZCFIWIBFSA-N	283.319	2.766	0	50	CFAA	
CCCOc1ccc(CNC(=O)CCC)cc1OC	47450448	KQZNQUVRMKBVBQ-UHFFFAOYSA-N	265.353	2.900	0	50	CFAA	
CCc1ncc(NC(=O)N(Cc2ccccn2)C2CC2)cn1	178826706	JGQFKQCPEOKNNB-UHFFFAOYSA-N	297.362	2.631	0	50	CFAA	
O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCNC1	41327759	NDIALYLDEKRGTE-SNVBAGLBSA-N	257.255	2.888	0	50	CFAA	
CCN1CCCC[C@@H]1CN=c1cc[nH]c2ccccc12	427370476	RZSVEBNBQZEAOQ-CQSZACIVSA-N	269.392	2.943	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	239347341	MTBVHISDLLESPF-WGGGBPLMSA-N	293.366	2.861	0	50	CFAA	
Cc1nn(C)c2nc(NCCCc3ccccn3)sc12	95518491	FOEDVYNTQXYSTA-UHFFFAOYSA-N	287.392	2.778	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@@H]2C[C@H]2c2ccccc2)o1	97772682	XIDJWSXSXHMTOR-QWHCGFSZSA-N	270.332	2.831	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1cnc(N)c(C)c1)C2	95502279	BWHYSUWYBWGASB-CYBMUJFWSA-N	284.359	2.775	0	50	CFAA	
c1ccc2c(c1)CCN(C1CCN(c3ccncn3)CC1)C2	92038069	WVDVKGCZSYZNHZ-UHFFFAOYSA-N	294.402	2.504	0	50	CFAA	
O=C(Nc1ccc2ncccc2c1)N1CCCC[C@@H]1CO	95496491	CIGRSRVJVQHAEO-CQSZACIVSA-N	285.347	2.614	0	50	CFAA	
COc1ccc2c(c1)CC(=O)N2Cc1ccccc1	96026272	KLGVDGROAJYVDE-UHFFFAOYSA-N	253.301	2.785	0	50	CFAA	
CN1CCCC[C@@H]1CCC(=O)NCC1=CCCCC1	95382028	JLQHGHSUITZSDV-OAHLLOKOSA-N	264.413	2.868	0	50	CFAA	
CC(C)c1nc(CNC(=O)Cc2cccnc2)cs1	244817087	SUCWWSYZPPIZNW-UHFFFAOYSA-N	275.377	2.520	0	50	CFAA	
CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc(C)c(C)c2n1	244811526	SGDXOBBFGZXKGH-HDJSIYSDSA-N	288.395	2.624	0	50	CFAA	
CC(C)c1nccn1CC(=O)N1c2ccccc2C[C@@H]1C	182841387	IIHQCTFBLPXJRR-ZDUSSCGKSA-N	283.375	2.984	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(Cn3ccnc3)cn2)s1	534581068	JCKWVRAISCYSKT-UHFFFAOYSA-N	285.328	2.753	0	50	CFAA	
O=S(=O)(c1ccccc1)c1ccc(-c2cncnc2)cc1	534636323	COGVQANIQYPBJE-UHFFFAOYSA-N	296.351	2.976	0	50	CFAA	
Cc1ccc([C@@H](CCO)NC(=O)CSCC2CC2)cc1	299763593	YHFNSSDGTVQJLV-OAHLLOKOSA-N	293.432	2.678	0	50	CFAA	
c1ccc(C2CN(CCn3cnc4ccccc43)C2)nc1	299768094	GAGLSRBJNVGIOO-UHFFFAOYSA-N	278.359	2.531	0	50	CFAA	
CCOCC(=O)Nc1ccccc1NC(=O)[C@H](C)CC	823316667	LWQIOGHVDBXWHZ-LLVKDONJSA-N	278.352	2.646	0	50	CFAA	
Cc1[nH]ccc1C(=O)NCCOc1cccc2cccnc12	828147267	FFBSNVCNTOPJJH-UHFFFAOYSA-N	295.342	2.680	0	50	CFAA	
Cc1nc(Cc2csc(C)n2)n(C(C)(C)C)n1	670460063	OJWWTXNTNYSXSU-UHFFFAOYSA-N	250.371	2.697	0	50	CFAA	
COc1ccc2nc(CCN[C@@H]3CCCSC3)[nH]c2c1	584892302	KODNMFUIIFBOAW-LLVKDONJSA-N	291.420	2.599	0	50	CFAA	
Cc1nc2ccc(Cc3ncnn3CC(F)(F)F)cc2[nH]1	670466796	VAPPYJWRRWLZGM-UHFFFAOYSA-N	295.268	2.616	0	50	CFAA	
CCCCn1nc(C)nc1-c1scc2c1OCCO2	670437940	ODMDONFHGQUSGM-UHFFFAOYSA-N	279.365	2.886	0	50	CFAA	
CCCNC(=O)N(Cc1cccc(F)c1)[C@@H](C)COC	952985828	DTVIOQMZEXIHKS-LBPRGKRZSA-N	282.359	2.782	0	50	CFAA	
CCOC(=O)[C@@]1(CC)CCCN(C(=O)OC(C)(C)C)C1	90463422	XAOCBPFTPYDATH-HNNXBMFYSA-N	285.384	2.977	0	50	CFAA	in-vitro
O[C@H](CN[C@@H]1CCCOc2cc(F)ccc21)c1ccco1	170073227	MUVOVEAYRGTMJS-ZIAGYGMSSA-N	291.322	2.956	0	50	CFAA	
CCc1cc(N)nc(SCc2ncccc2C)n1	279050370	HGBPNHRWHOWAQM-UHFFFAOYSA-N	260.366	2.617	0	50	CFAA	
Cc1noc2nc(C3CC3)cc(C(=O)NCC(F)(F)F)c12	170621712	UEKJZUJOACPIPH-UHFFFAOYSA-N	299.252	2.701	0	50	CFAA	
Cc1ccc(-c2ocnc2C(=O)N2Cc3c[nH]nc3C2)cc1	646346931	JRZALZPONXUBRY-UHFFFAOYSA-N	294.314	2.529	0	50	CFAA	
COc1cc(SC)ccc1NCc1cncn1C	193502981	VJBCYEZXQHCLEX-UHFFFAOYSA-N	263.366	2.763	0	50	CFAA	
CCOc1ccc(-c2cn(Cc3cc(C)on3)nn2)cc1	585091519	QHXKSLGVLWYARD-UHFFFAOYSA-N	284.319	2.689	0	50	CFAA	
CCOC1(c2nc(-c3ocnc3C)no2)CCCC1	585086299	PGWJCRTWOBYCSF-UHFFFAOYSA-N	263.297	2.839	0	50	CFAA	
O=C(NCc1cccnc1)C12CC(c3ccccc3)(C1)C2	682845184	LYCMLZASAPRBRF-UHFFFAOYSA-N	278.355	2.820	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@H]2Cc3ccccc32)c1	683329571	TVXQUURKCYCVFA-NSHDSACASA-N	273.313	2.725	0	50	CFAA	
O=C1OC(c2ccco2)=N/C1=C/c1ccccc1F	430285	BMFYXQRDFWTBOY-DHZHZOJOSA-N	257.220	2.763	0	50	CFAA	
COc1cc(-c2nccn2-c2cccc3c2CCO3)ccn1	1772809939	AJBCYIBHLURXMY-UHFFFAOYSA-N	293.326	2.878	0	50	CFAA	
C[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1	5734741	UFNOUKDBUJZYDE-XHDPSFHLSA-N	291.782	2.865	0	50	CFAA	in-vitro
CC(C)(C)C1CCC2(CC1)N[C@H](C(=O)O)CS2	12364961	IWANRZGMMIQEEW-QUNCOHTASA-N	257.399	2.709	0	50	CFAA	
Cc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1	17859286	PKGUYTLUHVLHDS-BETUJISGSA-N	285.391	2.849	0	50	CFAA	
O=C(/C=C/c1ccccc1)N1CC(c2ccncc2)C1	1857692575	LEOXJNXLQVDUAE-VOTSOKGWSA-N	264.328	2.721	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccc(OCC(=O)O)cc2)c1	454699	WOGJMKVAZSZCAY-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
CCOC(=O)c1cn2c3c(cc(F)cc3c1=O)CC[C@H]2C	1459700	XEGSXHWRENGBSZ-SECBINFHSA-N	289.306	2.825	0	50	CFAA	in-vitro
CC1CCC(=CC(=O)NCc2nc(C(=O)O)cs2)CC1	124175805	ONYSRACKQBBRDM-UHFFFAOYSA-N	294.376	2.594	0	50	CFAA	
COc1cc(C(N)=O)ccc1OCc1ccccc1C	6703959	ATEDAVLIUKADNT-UHFFFAOYSA-N	271.316	2.682	0	50	CFAA	
Clc1cccc2[nH]nc(I)c12	14983407	GOBJFDRCHXFRIE-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
C[C@H](NCCCNC(=O)c1cccs1)C1(Cl)CC1	863984661	YADZWRHTWOKVCY-JTQLQIEISA-N	286.828	2.618	0	50	CFAA	
CCC(CC)NCCNC(=O)Nc1cccc2c1CCO2	864062104	MYRWFHFSFXKOTF-UHFFFAOYSA-N	291.395	2.521	0	50	CFAA	
CC[C@H](NC(=O)CCc1nccn1C)C1CCCCC1	952995813	ZVENVSHHGQFOPV-AWEZNQCLSA-N	277.412	2.828	0	50	CFAA	
CSC[C@@H]1CCN([C@H](C(=O)O)c2ccccc2F)C1	1875266853	IMKBFNCHAIMRDA-MFKMUULPSA-N	283.368	2.636	0	50	CFAA	
Cc1ncccc1C(=O)N1CC[C@@H](OCc2ccccc2)C1	1875276789	CDYMWLWVUCOFFL-MRXNPFEDSA-N	296.370	2.821	0	50	CFAA	
CNC(=N)NCc1ccc(Cc2ccccc2)cc1	1875349177	PKVMDNNYYGYBNF-UHFFFAOYSA-N	253.349	2.521	0	50	CFAA	
N=c1cc(-c2ccc([C@]34CCC[C@@H]3C4)cc2)nc[nH]1	1875304493	LXLUFRCISZHRRQ-CZUORRHYSA-N	251.333	2.998	0	50	CFAA	
Cc1cnc(Nc2ncnc3oc(C)c(C)c23)nc1N(C)C	2100536882	CXXQMOLUSCDACY-UHFFFAOYSA-N	298.350	2.748	0	50	CFAA	
CC(C)CCOc1ccc([C@@H](N)CC(=O)O)cc1	266116	DYOKEQAYQSYQPB-ZDUSSCGKSA-N	251.326	2.586	0	50	CFAA	
COc1ccc(NC(=O)COc2ccccc2)cc1OC	299292	AULQSUDJBDUPHR-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
COc1ccc(O[C@H](C)C(=O)N2CCC(C)CC2)cc1	514340	KJNBRWCWLGTUOI-CYBMUJFWSA-N	277.364	2.721	0	50	CFAA	
CC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1	619282	RBVABKCLWYVMIF-UHFFFAOYSA-N	253.305	2.781	0	50	CFAA	
CCc1ccc(N2C[C@@H](C(=O)N[C@H](C)CC)CC2=O)cc1	800640	VJDMRAQUGZTGMN-OCCSQVGLSA-N	288.391	2.517	0	50	CFAA	
CCc1c(C(=O)Nc2ccccc2C(N)=O)csc1C	1054102	LGZNBPWXFGDHNY-UHFFFAOYSA-N	288.372	2.970	0	50	CFAA	
CN(C)C[C@H]1CCCC[C@@]1(O)c1cccc(Cl)n1	2529359	ZPJVABJQJKDWFQ-RISCZKNCSA-N	268.788	2.674	0	50	CFAA	
O=C1CCc2ccc(OCc3ccc4c(n3)NCC4)cc21	2356157045	BUKKURLVPGDXJW-UHFFFAOYSA-N	280.327	2.758	0	50	CFAA	
CCOC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2	4137165	YBBHWLQRKJQVHM-UHFFFAOYSA-N	250.294	2.920	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2cc3cc(C)ccc3nc2C)C1	133917205	AOQCVYUZVWBDGW-HNNXBMFYSA-N	297.402	2.676	0	50	CFAA	
CCOC(=O)C1[C@@H]2CC(OCc3ccccc3)C[C@@H]12	100768739	WYVSDEXSIHSXFJ-PIOWNMBXSA-N	260.333	2.791	0	50	CFAA	
CN(C[C@H]1CCCN1C)c1ncc(C(F)(F)F)s1	420639608	SCIWWPMTOKBGHS-MRVPVSSYSA-N	279.331	2.692	0	50	CFAA	
Cc1noc(C)c1C(=O)N(C)Cc1cccnc1Cl	20203262	PIAMXUAERNJDIE-UHFFFAOYSA-N	279.727	2.612	0	50	CFAA	
Cc1cc(C)c(OCc2nc3c([nH]2)CCCNC3=O)c(C)c1	65409631	NFMPDGDMTWNNHA-UHFFFAOYSA-N	299.374	2.590	0	50	CFAA	
C[C@H](NC1CSCCSC1)c1cn2ccsc2n1	67724732	KORHWDHCYFZZLL-VIFPVBQESA-N	299.490	2.895	0	50	CFAA	
O=C(Cc1ccccc1F)NCc1nc2ccccc2[nH]1	4625306	WLDZHNSGGUPWGH-UHFFFAOYSA-N	283.306	2.561	0	50	CFAA	
C[C@H](Nc1cc(Cl)c2cc[nH]c2n1)c1nncn1C	72164840	MOEDTDJTVWBTDT-ZETCQYMHSA-N	276.731	2.518	0	50	CFAA	
COc1cccc(C2=CCN(Cc3csnn3)CC2)c1	253417522	MYQFIMMWKRESPS-UHFFFAOYSA-N	287.388	2.836	0	50	CFAA	
CSc1ccccc1CN1CCC[C@H](c2ncn[nH]2)C1	215321694	DLQSWMANKULAKF-ZDUSSCGKSA-N	288.420	2.906	0	50	CFAA	
O=C(Nc1ccc2c(c1)COC2)c1ncoc1C1CC1	328990530	CZBMDBYTCGJGMW-UHFFFAOYSA-N	270.288	2.835	0	50	CFAA	
C[C@H](NC(=O)c1ccc(-n2cnnc2)cc1)C1=CCCCC1	216172747	WNWHAPHBBLDDFM-ZDUSSCGKSA-N	296.374	2.886	0	50	CFAA	
c1ccc2c(c1)CC[C@@]21C[C@H]1c1nc(Cn2cccn2)no1	329605425	ZIDDZOGXUANIRU-WMLDXEAASA-N	292.342	2.686	0	50	CFAA	
COc1ccc(C2CCN(CC(C)(C)N)CC2)cc1	261770223	DPBSKAOIBQAEFF-UHFFFAOYSA-N	262.397	2.612	0	50	CFAA	
CO[C@H](C)c1ccc(-c2cc(C(N)=O)ccn2)cc1	32534902	APXSYYZFTPIEKO-SNVBAGLBSA-N	256.305	2.555	0	50	CFAA	
Cc1ccsc1-c1nccn1Cc1nnc2n1CCC2	71747185	GDFDXGNFPDLXSK-UHFFFAOYSA-N	285.376	2.506	0	50	CFAA	
CNC(=O)c1cccc(-c2cc(OC)ccc2F)c1	426491363	DXSLMAWDEUDAQA-UHFFFAOYSA-N	259.280	2.861	0	50	CFAA	
Cc1nnc(NC[C@H]2CCOc3ccccc3C2)s1	96137547	MWULAJFYJGIQRG-NSHDSACASA-N	275.377	2.900	0	50	CFAA	
CC(C)[C@H]1N(C(=O)c2ccnc3[nH]cnc23)CC12CCC2	293659561	MMJCJLFIDOFLEZ-CYBMUJFWSA-N	284.363	2.609	0	50	CFAA	
O=C(O)Cn1cnc(-c2ccccc2)c1-c1cccnc1	92028818	LLCYSVMXHNMYMK-UHFFFAOYSA-N	279.299	2.697	0	50	CFAA	
CCN1CCC(CC(=O)N[C@H](C)c2ccc(C)nc2)CC1	95386833	PJYFRRNDIFJHLG-CQSZACIVSA-N	289.423	2.689	0	50	CFAA	
CCCNC(=O)c1ccc(Br)cc1OC	95495538	PKTRLGGVXIIGJY-UHFFFAOYSA-N	272.142	2.598	0	50	CFAA	
CCCC(=O)c1ccccc1OC[C@@H](O)CNC(C)(C)C	95918184	NJIDKWWZUWACSE-ZDUSSCGKSA-N	293.407	2.797	0	50	CFAA	
CN(C/C=C/c1ccccc1)c1cc([C@H]2C[C@@H](O)C2)ncn1	252540377	PGHVLHKDIZSSHH-PIEANVHJSA-N	295.386	2.865	0	50	CFAA	
CCc1oc2ccccc2c1CN1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O	534641411	CGWBYFVRGRKDHJ-VIKVFOODSA-N	285.343	2.758	0	50	CFAA	
Cc1ccc(F)c([C@@H](CO)NC(=O)OC(C)(C)C)c1	146686036	GCUYNLOOYCCYNL-GFCCVEGCSA-N	269.316	2.692	0	50	CFAA	
COCc1nc(C)c(C(=O)OCCC2CSC2)s1	685940845	WOQHUEOAMFXYNU-UHFFFAOYSA-N	287.406	2.508	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@@H]([C@H]2CC[C@H](C(F)(F)F)NC2)N1	757216205	YMKARCIVNQVYME-WTPMCQDGSA-N	264.335	2.694	0	50	CFAA	
CN(CCOc1ccccc1)CC1(CO)CCCC1	244884381	YLJTUYSRCLZJSX-UHFFFAOYSA-N	263.381	2.550	0	50	CFAA	
COc1cnc(-c2cc(Cl)ccc2OC)nc1	952972269	ZYUDUAZFVFCGAH-UHFFFAOYSA-N	250.685	2.814	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NCc1ccc(F)c(OC)c1	952966019	GMBMLLBZADJFKY-ZDUSSCGKSA-N	277.343	2.599	0	50	CFAA	
CCn1cc(CNC[C@H]2CCN(c3ccccc3C)C2)cn1	952868300	JAZWXFDZIPDCHD-MRXNPFEDSA-N	298.434	2.828	0	50	CFAA	
CC(C)[C@@H](O)CC(=O)N1CCCC[C@@H]1c1nccs1	269685462	MFMGTFSSNVFJPE-NEPJUHHUSA-N	282.409	2.604	0	50	CFAA	
Cc1cc(CN[C@H](C(N)=O)c2ccc(Cl)cc2)c(C)o1	1474299129	REVHXEIICPGYCB-AWEZNQCLSA-N	292.766	2.866	0	50	CFAA	
C[C@@H]1C[C@H](CNC(=O)NCc2cccc(Cl)c2)CCO1	271507417	OUVHUHRVARDCLQ-DGCLKSJQSA-N	296.798	2.954	0	50	CFAA	
O=C(O)c1cc(Cl)cc(NC(=O)[C@H]2CCCCO2)c1	166543989	MQEDRQNQECPXME-LLVKDONJSA-N	283.711	2.546	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@H](C(=O)O)C2)C1	95875823	GKHJDGFBXSBMJI-NHYWBVRUSA-N	283.368	2.888	0	50	CFAA	in-vitro
CC(C)(C)[C@H](CO)NC(=O)/C=C/c1ccc2ccccc2n1	278623127	FZVMOYQEUAPYMD-OFAQMXQXSA-N	298.386	2.771	0	50	CFAA	
Cc1cc(=O)c(OCc2cccc(F)c2F)co1	170619162	NMYJKZHEZSGOFJ-UHFFFAOYSA-N	252.216	2.805	0	50	CFAA	
O=C(O)[C@@H](c1ccccc1)N1CC[C@H](c2cccnc2)C1	583446255	VQPKCCRKZXCAMC-JKSUJKDBSA-N	282.343	2.697	0	50	CFAA	
O=C(Nc1cnc(Cl)cc1Cl)[C@H]1CCCO1	585124857	VZKOIFKTQDYCOA-MRVPVSSYSA-N	261.108	2.506	0	50	CFAA	
CC[C@H](CC(F)(F)F)Nc1ncnc2c1cnn2C	680624550	WLNQZCUXHIGURG-SSDOTTSWSA-N	273.262	2.506	0	50	CFAA	
CCc1csc(CNc2ncnc(CC)c2F)n1	952974628	FHBMOYPNXAYFNK-UHFFFAOYSA-N	266.345	2.809	0	50	CFAA	
NC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1	436159	ASOFPWAAZYLATO-UHFFFAOYSA-N	274.707	2.691	0	50	CFAA	
CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccccc1	201507	KZKLROGMZCYKOP-ZIAGYGMSSA-N	275.348	2.931	0	50	CFAA	
CCC[C@H](C(=O)O)N1CCCN(c2ccccc2C)CC1	1529159239	QTPNSSSDCUVFLH-MRXNPFEDSA-N	290.407	2.760	0	50	CFAA	
CCOC1CC2(CCN(c3nc(C(C)C)no3)C2)C1	329214778	LQFTXXWTIVBLAN-UHFFFAOYSA-N	265.357	2.588	0	50	CFAA	
COC(=O)c1csc(NC(=O)[C@@H]2[C@H]3CCC[C@H]32)c1	247956277	FPVSMXXOUXGWIJ-JZYVYDRUSA-N	265.334	2.519	0	50	CFAA	
CC(C)=CCCN1CCCN(C(=O)C2(C)CC2)CC1	1772712272	QOKIBLVDAHIMPI-UHFFFAOYSA-N	264.413	2.677	0	50	CFAA	
Cc1ncc(Cl)c(NCc2nc(C(C)(C)C)no2)n1	1772705460	RMDFTZYXYRWQOP-UHFFFAOYSA-N	281.747	2.731	0	50	CFAA	
C[C@H](C(=O)O)N(Cc1ccccc1)C(=O)OC(C)(C)C	12954828	MYGPVQDUOSMACR-LLVKDONJSA-N	279.336	2.897	0	50	CFAA	
CCCC(=O)OCc1cc2ccc(C)cc2[nH]c1=O	5164663	WQVXYIVJHJUFFF-UHFFFAOYSA-N	259.305	2.680	0	50	CFAA	
Cc1cc(Cl)ccc1OC[C@@H](O)CNC(C)(C)C	5925756	ZKGULYSCOAAHEI-LBPRGKRZSA-N	271.788	2.776	0	50	CFAA	
O=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1	5947040	BTKCKOMQQMNUJB-UHFFFAOYSA-N	291.347	2.804	0	50	CFAA	
Cc1c([C@@H](C)NCc2cnn(C)c2)cnn1-c1ccccc1	12757406	MATVSFUILULQHM-CYBMUJFWSA-N	295.390	2.765	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)cc1	13426439	PCTOTSPQXJTUKT-HRCADAONSA-N	261.365	2.651	0	50	CFAA	
CCCNC(=O)c1nnn(-c2ccc(C)cc2)c1C(C)C	16650334	ADCCEPPPKPLNQX-UHFFFAOYSA-N	286.379	2.839	0	50	CFAA	
COCCn1cnc2sc(-c3ccccc3)cc2c1=O	18260995	GGWZQBAWUVYODJ-UHFFFAOYSA-N	286.356	2.771	0	50	CFAA	
Cc1ccccc1CN1CCN(C(=O)CC(C)C)CC1	19782419	XHHIOMZPULJKHL-UHFFFAOYSA-N	274.408	2.685	0	50	CFAA	
C[C@H](NC(=O)NCc1cc[nH]n1)c1ccc(Cl)c(F)c1	1857531627	DYXNAAFUJQPLNY-QMMMGPOBSA-N	296.733	2.763	0	50	CFAA	
Cc1ccc2oc(N3CC[C@@H](c4n[nH]c(C)n4)C3)nc2c1	334135190	XTQGSLXCDVTADD-LLVKDONJSA-N	283.335	2.557	0	50	CFAA	
C[C@@H]1CC(NC(=O)c2cccc3cccnc23)C[C@@H](C)O1	334260926	XAKUUBOPWXDERE-VXGBXAGGSA-N	284.359	2.921	0	50	CFAA	
C[C@H]1CC[C@H](CCC(=O)Nc2ccc(C(=O)O)cc2F)O1	261959227	RORMYUHJUAMGSJ-GXSJLCMTSA-N	295.310	2.810	0	50	CFAA	
COc1cc2c(C(=O)NC3CC3)c[nH]c2cc1Cl	1875256535	ZRUUATJMZNZAPE-UHFFFAOYSA-N	264.712	2.722	0	50	CFAA	
Oc1nc2cccc(-c3c[nH]c4nccc-4c3)c2[nH]1	1875324064	FSEXKWBBWCUDSQ-UHFFFAOYSA-N	250.261	2.763	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)NN1C[C@H]2CCC[C@H]2C1	1310193062	PYDKPQMPYFBHDF-AOOOYVTPSA-N	280.759	2.503	0	50	CFAA	
Cc1ccnc(NCc2c(C)cc(CO)cc2C)n1	895742890	QMTTYLHCJAOOPS-UHFFFAOYSA-N	257.337	2.506	0	50	CFAA	
CC1=NC(=Cc2c(O)ccc3ccccc23)C(=O)O1	2053493640	BGPXHOGDAWJRAS-UHFFFAOYSA-N	253.257	2.862	0	50	CFAA	
O=C(O)Cc1cncc(-c2ccc(OC3CC3)cc2)c1	2325770680	XYNRBOUDOMGJTJ-UHFFFAOYSA-N	269.300	2.917	0	50	CFAA	
N=C(NCCc1ccccc1)Nc1nc2ccccc2[nH]1	539644	OBMRLIZZYBVLPG-UHFFFAOYSA-N	279.347	2.742	0	50	CFAA	
Cc1cccc(-n2nc3ccc4nonc4c3n2)c1C	859600	ZZZJOOFVQWZYNE-UHFFFAOYSA-N	265.276	2.574	0	50	CFAA	
CC(=O)O[C@H](C(=O)N[C@@H]1CCC[C@H](C)C1)c1ccccc1	1318762	FOOUQJPMSLWYKT-MAZHCROVSA-N	289.375	2.986	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccs1	2585845	NKASXWOGBMOZJB-MRVPVSSYSA-N	271.338	2.789	0	50	CFAA	
CCSc1nnc(NC(=O)c2c(C)noc2C)s1	2872656	XKTYYPKEJKGTQX-UHFFFAOYSA-N	284.366	2.507	0	50	CFAA	
CC(C)C[C@@H](NC(=O)c1ccc(OC(C)C)cc1)C(=O)O	4064548	KZDGBADUKXFACQ-CQSZACIVSA-N	293.363	2.703	0	50	CFAA	biogenic
O=C(CCC1CC1)N1C(=O)OC[C@H]1Cc1ccccc1	4254141	SNVWYQBGGSCYPI-CQSZACIVSA-N	273.332	2.767	0	50	CFAA	
Cc1ccc(S(=O)(=O)N=[S@@](C)C(C)(C)C)cc1	4576692	NKSKMPGVGBYTFW-MRXNPFEDSA-N	273.423	2.914	0	50	CFAA	
CO[C@H](C(=O)Nc1ccccc1C(=O)O)c1ccccc1	4673417	MONPIRQAWYDGGV-AWEZNQCLSA-N	285.299	2.711	0	50	CFAA	
Cc1ccc(C(=O)[C@H]2N=C(N)O[C@@H]2c2ccccc2)cc1	6681983	ZVFNZNKNGPKDAP-GDBMZVCRSA-N	280.327	2.633	0	50	CFAA	
O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccn1	10277782	ZUOJPPCPTUYQJN-UHFFFAOYSA-N	296.355	2.776	0	50	CFAA	
Cc1oc2ncnc(NC(=O)c3cscn3)c2c1C	118200119	SYXMSNPBMRZNSU-UHFFFAOYSA-N	274.305	2.548	0	50	CFAA	
COC(=O)CCC(=O)N(Cc1ccco1)[C@H](C)C(C)C	63868813	GFMSAFMHZXPFAN-GFCCVEGCSA-N	281.352	2.606	0	50	CFAA	
C[C@H](NC(=O)c1cccs1)C(=O)Nc1ccccc1F	20400053	NHTWSIDHHCTPQK-VIFPVBQESA-N	292.335	2.644	0	50	CFAA	
CC[S@](=O)[C@H]1CCC[C@@H](NCc2csc(C)n2)C1	229857447	BMZBEFCUGUJMTP-YNKQFZHNSA-N	286.466	2.621	0	50	CFAA	
C[C@H]1CCc2n[nH]c(-c3nc(Cc4ccccc4)n[nH]3)c2C1	67691770	JDADCTKAVTZHMW-NSHDSACASA-N	293.374	2.910	0	50	CFAA	
CCn1cc(C(=O)Nc2ccc(OC)c(Cl)c2)cn1	1000884	IQWFJASKUVQPDX-UHFFFAOYSA-N	279.727	2.817	0	50	CFAA	
COc1ccc(CCn2ncc3ccccc3c2=O)cc1	122839328	QUQAAXPDWJXJQF-UHFFFAOYSA-N	280.327	2.648	0	50	CFAA	
Cn1nccc1NC(=O)N1CCC(c2ccccc2)CC1	124439971	NOYKQNBCPKRCQA-UHFFFAOYSA-N	284.363	2.832	0	50	CFAA	
Cc1ccnc(NC(=O)c2cccc([C@H]3CCOC3)c2)n1	253418679	IONMJGPQJJLEDD-AWEZNQCLSA-N	283.331	2.541	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ncccc2Cl)CC1	35964378	UWGOQGHXSGIDMZ-UHFFFAOYSA-N	297.786	2.792	0	50	CFAA	
COc1ccc2c(c1)[C@H](C)CN(Cc1noc(C)n1)CC2	370953113	LBXLOCSGVUAXOB-LLVKDONJSA-N	287.363	2.548	0	50	CFAA	
COc1ccc(F)cc1CN1CC(c2cccnc2)C1	72148573	PLCOUHLHLPOCKI-UHFFFAOYSA-N	272.323	2.829	0	50	CFAA	
Cc1nsc(N2CCC=C(c3ccncc3)C2)n1	286692811	ZDGNATJDHBQDAO-UHFFFAOYSA-N	258.350	2.535	0	50	CFAA	
CCc1ccc(C(=O)N2CCC(Oc3ccncc3)CC2)[nH]1	426712761	OQJKRTOSGBLFLU-UHFFFAOYSA-N	299.374	2.656	0	50	CFAA	
CCn1cc(CN2CCC([C@H](O)CC(C)C)CC2)cn1	77489814	KAFQKICNCVABCV-MRXNPFEDSA-N	279.428	2.522	0	50	CFAA	
COc1cc(-c2ccc([C@@H](C)OC)cc2)nc(OC)n1	426602504	NBBWHBMVNRXOMU-SNVBAGLBSA-N	274.320	2.868	0	50	CFAA	
NC[C@@H]1CCCN(C2CCc3ccccc3CC2)C1	426401868	MCCHRWKZGQHPML-AWEZNQCLSA-N	258.409	2.605	0	50	CFAA	
Clc1c(I)ccn2ccnc12	95803815	FSDRDLOLSAGCIZ-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	
COCCN(C)[C@@H](C(=O)O)c1ccc(C(C)C)cc1	95359330	JQRNKAHETFQFQF-CQSZACIVSA-N	265.353	2.514	0	50	CFAA	
COC(=O)c1cccc(CCNCc2ccccc2)c1	96027693	VSCNWJMUKRBDCF-UHFFFAOYSA-N	269.344	2.806	0	50	CFAA	
Cc1ccncc1C(=O)N1CC(Oc2c(C)cccc2C)C1	91425776	LTNWJCGRELWGKT-UHFFFAOYSA-N	296.370	2.910	0	50	CFAA	
Cc1cccc(C)c1OC1CN(C[C@@H]2CCCOC2)C1	243932079	BSJMVFAVOWXJCN-HNNXBMFYSA-N	275.392	2.793	0	50	CFAA	
Cc1cc(C(=O)N[C@H](c2nccn2C)C2CC2)c(C)o1	341714924	SFJKFUUCUXJUOS-ZDUSSCGKSA-N	273.336	2.511	0	50	CFAA	
CCc1ocnc1C(=O)Nc1cccc(-n2cccn2)c1	351679114	UUHSCSZRBMOAQP-UHFFFAOYSA-N	282.303	2.675	0	50	CFAA	
Nc1cc(F)cc(Br)c1Br	263623254	FYJIUFVHEVCFJV-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	
CN(C)C(=O)c1ccc(NCCCOC2CCCC2)nc1	264870465	OSBUIELJGQTBGG-UHFFFAOYSA-N	291.395	2.545	0	50	CFAA	
CCSCC(=O)N[C@H](c1cc(C)ccn1)C1CC1	534666885	KMFVRJYMKQFJLW-AWEZNQCLSA-N	264.394	2.710	0	50	CFAA	
O=C1CC[C@@H](NC2(c3ccccc3Cl)CC2)CCN1	534648623	LDOYNXMWWAXABY-LLVKDONJSA-N	278.783	2.587	0	50	CFAA	
COCC1(CNC(=O)C2(c3ccccc3F)CC2)CCC1	282626651	KFYTZPIAIVXIKM-UHFFFAOYSA-N	291.366	2.790	0	50	CFAA	
CCc1[nH]nc(C(=O)N[C@H](C)c2nc(C)sc2C)c1C	584895527	CZRIJGUPFXHRFS-MRVPVSSYSA-N	292.408	2.845	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)NC/C=C/c1ccccc1	584893563	SVMAEDIJJXBPRU-VGZDNEPHSA-N	288.391	2.910	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)Cc2ccsc2)c2ccccc21	131997946	UUDLQYLMUFFPJT-LBPRGKRZSA-N	287.340	2.506	0	50	CFAA	
CCOC(=O)CSc1c(C=O)c2ccccc2n1C	675083024	FHWLCPMSJWLOKF-UHFFFAOYSA-N	277.345	2.646	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H]([C@@H](C)N)C1)c1cccc(F)c1	269293415	VFDYUCOHTJIRDZ-AMWPYFQMSA-N	290.382	2.815	0	50	CFAA	
c1cncc(OCCN[C@H]2CCCc3occc32)c1	170088898	DYPPTAZHRIENKY-AWEZNQCLSA-N	258.321	2.721	0	50	CFAA	
Cc1cnccc1CCNCc1ccnc(Cl)c1F	585086715	XQYSWXCNRNLEOA-UHFFFAOYSA-N	279.746	2.910	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N2CC[C@H](n3ccnn3)C2)CC(C)(C)C1	585130142	JEZXOQGXWQPFSL-MCIONIFRSA-N	290.411	2.514	0	50	CFAA	
Cc1ccc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)o1	228857	GZARFULPYQIZEJ-SOFGYWHQSA-N	271.272	2.938	0	50	CFAA	
CNC(=O)c1cnc(C=Cc2cccc(OC)c2)s1	1857532539	SEYHMLROXQOVNP-UHFFFAOYSA-N	274.345	2.682	0	50	CFAA	
CC1(C)CC[C@H](N2CCC3(CCC(=O)NC3)CC2)C1	1857670679	XDGZPKISFHEKEZ-ZDUSSCGKSA-N	264.413	2.557	0	50	CFAA	
Cc1ncc(Cl)c(N[C@@H](c2nccn2C)C2CC2)n1	1704324835	FRIQMDNQLUNBOD-LLVKDONJSA-N	277.759	2.735	0	50	CFAA	
CCN(CCSC)C(=O)c1c[nH]c(C(F)(F)F)c1	592922613	OCSTVTPIWICGSF-UHFFFAOYSA-N	280.315	2.859	0	50	CFAA	
CN1C[C@@H](CN2CCC(c3ccccc3)CC2)CCC1=O	1772811665	WZSRPQUHWFEKKR-HNNXBMFYSA-N	286.419	2.734	0	50	CFAA	
Cc1ccc(CNC(=O)COc2ccccc2)c(C)c1	5681575	HMOJDKRUAFGJPH-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
CCCCCOc1ccc(C(=O)c2cc(O)n[nH]2)cc1	5297939	UDTBOATWOJXHKO-UHFFFAOYSA-N	274.320	2.915	0	50	CFAA	
CC1CCN(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)CC1	16651516	CHJMKTSUNMXSAD-UHFFFAOYSA-N	294.439	2.530	0	50	CFAA	
c1ccc(-c2nc(CN3CCN(CC4CC4)CC3)c[nH]2)cc1	19224600	KCSJTXXHIYCMSI-UHFFFAOYSA-N	296.418	2.604	0	50	CFAA	
CCC[C@@H](Nc1ccc(Br)cn1)n1cncn1	19299963	DXZJBZFDKHFDHW-NSHDSACASA-N	296.172	2.846	0	50	CFAA	
Nc1c(Nc2ccccc2C(=O)O)c2ccccc2oc1=O	19606826	FHRZHXVWEHCNLV-UHFFFAOYSA-N	296.282	2.817	0	50	CFAA	
C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCCC1=O	203748231	HWRQNUJTKJNMPQ-STQMWFEESA-N	296.411	2.644	0	50	CFAA	
O=C(O)[C@H]1CCN(C(=O)c2cc3cc(Cl)ccc3o2)C1	238097994	ISLMMXPPQUEIHN-QMMMGPOBSA-N	293.706	2.633	0	50	CFAA	
N[C@@H](CNC(=O)c1cccc2c1CCC2)c1ccccc1	152037285	MMCRKNVPEOWIRZ-KRWDZBQOSA-N	280.371	2.605	0	50	CFAA	
C[C@@H]1CC(=O)C[C@@H](C2CC2)N1C(=O)c1ccc(Cl)o1	585125517	WBFAUASQSWMTFS-KCJUWKMLSA-N	281.739	2.905	0	50	CFAA	
C[C@H](CN[C@@H]1C[C@@H](N)c2ccccc21)c1nccs1	235466918	FOPBTHVZORBRDQ-LERXQTSPSA-N	273.405	2.981	0	50	CFAA	
CCOc1cccc(OCCOCCNC(C)(C)C)c1	3000413	MQBZOQRCEFHYFL-UHFFFAOYSA-N	281.396	2.869	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@H](C)[C@H](O)CC)C1	863948439	SAMONCWYFOLBIQ-JHJVBQTASA-N	273.442	2.528	0	50	CFAA	
COCc1cc(NCc2ccncc2C)cc(C(=O)O)c1	901740072	YQUZYOIAOIJYKD-UHFFFAOYSA-N	286.331	2.847	0	50	CFAA	
O=C(Nc1cccc(Oc2ccccc2)n1)N[C@H]1C[C@@H](O)C1	934423638	LVMXTHNMRJBEGK-TXEJJXNPSA-N	299.330	2.519	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(N2CCCC2=O)cc1	844233715	HFBXBOFELBARSV-UHFFFAOYSA-N	255.321	2.820	0	50	CFAA	
O=C1CCC[C@H](c2cn(C[C@H]3C[C@@H]4C[C@@H]4C3)nn2)C1	864647330	LVTOHSWKHLDZLA-RVMXOQNASA-N	259.353	2.551	0	50	CFAA	
C[C@@H]1CCN(CC(=O)Nc2cccc3ncccc23)[C@@H]1C	1875262784	UYBQYSOFROZHOT-CHWSQXEVSA-N	283.375	2.904	0	50	CFAA	
C1CO[C@H](c2noc(C3CCN(CC4CC4)CC3)n2)C1	1875281018	LCXYOCUAMDNICJ-ZDUSSCGKSA-N	277.368	2.511	0	50	CFAA	
CC(C)c1c[nH]nc1CNC(=O)N1C[C@H](C)C[C@@H](C)C1	1875301367	GUKKDXBWSAFIKS-VXGBXAGGSA-N	278.400	2.721	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C[C@H]1CCC[C@H](c2ccccc2)O1	883404568	FLCNHVIXSRNZSA-OWCLPIDISA-N	289.375	2.846	0	50	CFAA	
FC1(F)C[C@@]12CCN(c1nccc3cccnc13)C2	884546740	SSUYCDRXGKTEPL-CYBMUJFWSA-N	261.275	2.865	0	50	CFAA	
Cc1nc2ccc(-n3cc([C@H]4CCCNC4)nn3)cc2s1	887426610	MOBIIRLUSYVIPR-NSHDSACASA-N	299.403	2.652	0	50	CFAA	
CCCNCc1cccc(-c2ccc(C(N)=O)cc2)c1	67446865	UNGZTYGISRMPQT-UHFFFAOYSA-N	268.360	2.952	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1ccccc1C(=O)O	67934301	NQPSVCLOHHVPSN-UHFFFAOYSA-N	274.320	2.622	0	50	CFAA	
C[C@@H]1CCc2c(C(=O)N3CCC(C)(N)CC3)csc2C1	646994807	XYCNDDCYANKDQV-LLVKDONJSA-N	292.448	2.826	0	50	CFAA	
C[C@@H](Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)O	148427	QFOKDBICZPTHPM-LLVKDONJSA-N	291.347	2.601	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1O)c1ccc(F)cc1	456816	XIHVIEOCHDILHK-UHFFFAOYSA-N	290.319	2.658	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C(=O)O)c1c[nH]c2ccccc12	2509850	SORQKPVCWGOPQX-LBPRGKRZSA-N	290.319	2.818	0	50	CFAA	
COc1ccc([C@H]2SC=C3SC(N)=NN32)cc1	3108482	CELIETNKTMTZEP-SNVBAGLBSA-N	265.363	2.518	0	50	CFAA	
CC(C)(C)NC(=O)[C@H]1CC(c2ccccc2Cl)=NO1	4504946	IYGAVXBMBXFNLS-GFCCVEGCSA-N	280.755	2.748	0	50	CFAA	
COc1cccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)c1	6741531	DOEOIZBXJWSZEA-NSHDSACASA-N	299.326	2.915	0	50	CFAA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)NCC1CCCCC1	100798075	PEYOILALWXGWPM-XQLPTFJDSA-N	291.391	2.596	0	50	CFAA	
Cc1ccccc1[C@H]1CC(=O)c2c(C)nc(N)nc2C1	10156886	IAXGZMPLUXBKQJ-LLVKDONJSA-N	267.332	2.588	0	50	CFAA	
O=C(CCSc1ccccc1)NCc1ccncc1	24605942	WFLHVHPKTNWASE-UHFFFAOYSA-N	272.373	2.880	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1ccc2c(c1)CN(C)C2	216417257	XDNVYWIHYWDLPD-UHFFFAOYSA-N	285.391	2.869	0	50	CFAA	
Cc1cc(C[C@H](C)NCc2cn(C(C)C)nc2C)n[nH]1	281284607	IFCBADSEOCRDBY-NSHDSACASA-N	275.400	2.525	0	50	CFAA	
CN(C)c1ncccc1NC(=O)c1ccoc1C1CC1	281221958	OMSNKXPKFVBBJI-UHFFFAOYSA-N	271.320	2.870	0	50	CFAA	
NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1	170163	DOXBYNLAZJGYIO-UHFFFAOYSA-N	283.114	2.651	0	50	CFAA	
O=C(O)C[C@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O	2597312	ALGXSMHFVYATIX-OAHLLOKOSA-N	299.301	2.998	0	50	CFAA	
Cn1c(-c2ccc(Cl)cc2F)nnc1N1CCCC1	283368673	CGKOQMDLAOBGDB-UHFFFAOYSA-N	280.734	2.875	0	50	CFAA	
O=C(NCCc1ccccc1Cl)c1cccc2ccnn12	72158705	OBXNDCFKVINURI-UHFFFAOYSA-N	299.761	2.960	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C[C@H](O)COC1CCCC1	35074992	NEIQOMXRXOKOES-MCIONIFRSA-N	255.402	2.569	0	50	CFAA	
CCCc1cc(NC[C@H]2CC(CC)=NO2)n2nccc2n1	72473163	PKNLSYNJVDYBFI-CYBMUJFWSA-N	287.367	2.649	0	50	CFAA	
COc1ccc(Cc2noc([C@H]3CC[C@H](C)O3)n2)cc1	129195701	BCSIVEQPNPNAJC-GXFFZTMASA-N	274.320	2.909	0	50	CFAA	
O=C(c1ccc(F)c2ccccc12)N1CCn2ccnc2C1	336863964	QCFPFIRASIAYRY-UHFFFAOYSA-N	295.317	2.831	0	50	CFAA	
CC(=O)c1ccc(NC(=O)c2nc3cccnc3s2)nc1	240333506	FDRJBZAYWDCGID-UHFFFAOYSA-N	298.327	2.541	0	50	CFAA	
Cc1nccn1CC(=O)Nc1ccnn1C1CCCCC1	48428296	KHNUGFJFMLCCDT-UHFFFAOYSA-N	287.367	2.532	0	50	CFAA	
Cc1ccc(N[C@H](C)c2nncn2C2CCCC2)nn1	199307089	CXIUVSKANHWLJE-LLVKDONJSA-N	272.356	2.665	0	50	CFAA	
O=C1CCN(Cc2cc(Br)cs2)CC1	43687210	NMECHHMDQCQCDU-UHFFFAOYSA-N	274.183	2.676	0	50	CFAA	
CCC[C@@H]1CN(Cc2cccs2)C[C@H]1N(C)C	82107827	OSZRAGVCUFNRPB-TZMCWYRMSA-N	252.427	2.910	0	50	CFAA	
c1ccc([C@@H]2CCN2Cc2ccn3ncnc3c2)cc1	1953120924	AZJXEDVYIRRBKL-HNNXBMFYSA-N	264.332	2.676	0	50	CFAA	
CC[C@H](C(=O)N(C)Cc1cc(C2CC2)on1)n1cccc1	426407670	OZFQVIHHSIYADF-CQSZACIVSA-N	287.363	2.963	0	50	CFAA	
C[C@@H]1CCC[C@@H]2CCCN(C(=O)c3cnsn3)[C@@H]12	229430749	WMYYSVSSPBYVIB-FOGDFJRCSA-N	265.382	2.579	0	50	CFAA	
CC(=O)c1cc(CN(C)Cc2snnc2C)cs1	223756574	JXPJKDYEPIGTNQ-UHFFFAOYSA-N	281.406	2.743	0	50	CFAA	
O=C(O)COc1ccc(NC(=O)c2ccoc2)cc1Cl	237967580	MURSDJJISREBIC-UHFFFAOYSA-N	295.678	2.649	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(c2nccnc2C)C1	91650485	MVJMRARFXJDSCA-INIZCTEOSA-N	275.396	2.720	0	50	CFAA	
CCOC(=O)[C@H](C1CCCCC1)N1CCCCC1	96026397	QEUVJRIXPXLCIB-AWEZNQCLSA-N	253.386	2.984	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(CC2CCOCC2)C1	91551246	OLCPDCJVKABYIC-GOSISDBHSA-N	287.403	2.993	0	50	CFAA	
c1cc(N2CCCCC2)ccc1-c1nc([C@@H]2CCOC2)n[nH]1	97744699	WSDNJXRNOVIXQI-CQSZACIVSA-N	298.390	2.966	0	50	CFAA	
CC1=CCN(C(=O)Nc2ccc(-c3nncn3C)cc2)CC1	95508123	WAXFBKIPSVZMCE-UHFFFAOYSA-N	297.362	2.666	0	50	CFAA	
COc1ccc(-c2ccc(C(N)=O)s2)cc1F	96179887	GAKGNMPHGORFEK-UHFFFAOYSA-N	251.282	2.662	0	50	CFAA	
CCCc1nnc(NCc2cnn(C(C)(C)C)c2)o1	181948891	FPGFEWRHKNDBGD-UHFFFAOYSA-N	263.345	2.586	0	50	CFAA	
Cc1cc(S(=O)(=O)N(C)[C@@H](C)c2cccnc2)c(C)o1	183132964	YYXOEOPORUOODL-NSHDSACASA-N	294.376	2.673	0	50	CFAA	
CCCC1(CNC(=O)N2CCc3nc(C)[nH]c3C2)CCC1	534588178	LHWZDQDXFYYCAF-UHFFFAOYSA-N	290.411	2.756	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H](C)[C@@H]1CC1(F)F	630061463	XMVJMJIRVMEINJ-JQWIXIFHSA-N	279.334	2.978	0	50	CFAA	
Cc1nc2cc(-c3ncnn3CC(C)(C)O)ccc2s1	825313605	MYUDODNDSBLJRF-UHFFFAOYSA-N	288.376	2.634	0	50	CFAA	
CC[C@H](NC(=O)c1cscn1)c1ccc(C)cn1	584903321	LDZUOWJLCODCKI-JTQLQIEISA-N	261.350	2.728	0	50	CFAA	
Cc1cc(N(C)C(=O)c2noc3c2CCCC3)ccc1O	585134423	SASOMTNPHUBQMW-UHFFFAOYSA-N	286.331	2.844	0	50	CFAA	
C[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CCC[C@H](N)C1	269233571	SIEAAFCKJYVUHJ-SNPRPXQTSA-N	272.392	2.650	0	50	CFAA	
COc1cccc(N2CCN(c3ncccc3F)CC2)c1	301539650	BODZUAJSTHKWDU-UHFFFAOYSA-N	287.338	2.556	0	50	CFAA	
Cn1ccnc1CN1CCC[C@@H]1c1ccc2c(c1)OCCO2	170604934	HJNOUUWGBAXCSZ-CQSZACIVSA-N	299.374	2.528	0	50	CFAA	
COC1([C@H](C)NC(=O)c2ccc3nc(C)oc3c2)CCC1	572609849	VMUCUBVISVEVHG-JTQLQIEISA-N	288.347	2.824	0	50	CFAA	
Cc1cc(CNC(=O)CCc2ccncc2)cc(Cl)n1	585130412	PKKQUIRSBZXCMZ-UHFFFAOYSA-N	289.766	2.687	0	50	CFAA	
Cc1occc1CN(C)S(=O)(=O)[C@@H]1C[C@H]2CCC[C@@H]21	1615605329	KJAXRHFNBGZFGH-KWCYVHTRSA-N	283.393	2.538	0	50	CFAA	
Cc1nc(C)c(CN[C@@H](C)c2nc(C(C)(C)C)no2)[nH]1	1647447207	CNHWQXYEHCCNBH-VIFPVBQESA-N	277.372	2.558	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3ccncc3F)C[C@@H]21	1704308294	GZEHCAFSWLVOHW-TYNCELHUSA-N	264.344	2.598	0	50	CFAA	
CC[C@@H]1COCc2nnc(Cc3c[nH]c4ccccc34)n21	1772809834	FPNVLRFAMHOIQX-GFCCVEGCSA-N	282.347	2.832	0	50	CFAA	
O=C(NC(=S)Nc1cccc2ncccc12)c1ccco1	5027984	JAULVJVZJZFEGZ-UHFFFAOYSA-N	297.339	2.955	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	13619452	WGFIPRIPHYDBAP-DOMZBBRYSA-N	277.364	2.773	0	50	CFAA	
Cc1ccc(C)c(NCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1	17975674	SIWXVUMUYRMVTC-KBPBESRZSA-N	286.375	2.848	0	50	CFAA	
Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1	19782458	PPVDTNRHLCMVJZ-UHFFFAOYSA-N	274.408	2.685	0	50	CFAA	
FC1(F)CCN(c2ccncc2Br)C1	169725517	GKFHFZPRXCUHPX-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
Cc1noc2cc(OC[C@@H]3CC4CCN3CC4)ccc12	1857681766	AJJZKXCHFMAZRS-ZDUSSCGKSA-N	272.348	2.999	0	50	CFAA	
COC(=O)[C@H]1CCc2nnc(CCC3CCCCC3)n2C1	601044187	IPQYWUIWNBKLME-ZDUSSCGKSA-N	291.395	2.526	0	50	CFAA	
Fc1ccc(CNc2ccc3nccnc3n2)c(F)c1	111144251	VHWMJCATPSJSQD-UHFFFAOYSA-N	272.258	2.915	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)cc1	12289073	JRDUHCQHWWEBQK-OWCLPIDISA-N	277.408	2.998	0	50	CFAA	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC(O)C1	15442261	YAEMQXJRXHCWDV-UHFFFAOYSA-N	295.338	2.612	0	50	CFAA	in-vitro
CC(C)(C)[C@H]1CCCN1C(=O)c1cc(O)nc(C2CC2)n1	583508581	OGJMSTPTYWJRFA-GFCCVEGCSA-N	289.379	2.710	0	50	CFAA	
CC(C)[C@@](C)(CN)NC(=O)[C@@H]1CCCc2ccccc21	127463126	NYDHDMSLCILEPI-NVXWUHKLSA-N	274.408	2.596	0	50	CFAA	
COc1ccc(CN2C[C@@H]3CCNC[C@@H]3C2)c2ccccc12	904421095	OIQAQWYJZIXSLU-GOEBONIOSA-N	296.414	2.890	0	50	CFAA	
CC(C)c1nocc1C(=O)N[C@@H]1C[C@H](O)c2ccccc21	862191190	KILIWKYROSNOND-KGLIPLIRSA-N	286.331	2.706	0	50	CFAA	
C=C=CCNC(=O)NC[C@H](C)Cc1cccs1	952883968	QBMYSHCTSNPIHO-LLVKDONJSA-N	250.367	2.567	0	50	CFAA	
CS[C@H](C)CCC(=O)N[C@H]1CCC[C@H]1SC	1875256255	TUSDFNIPNYKRKN-OUAUKWLOSA-N	261.456	2.918	0	50	CFAA	
Cn1nccc1-c1ccccc1OC[C@@H]1C[N@]1C1CCC1	1875378490	DYKGXIKBELCOQI-VBKZILBWSA-N	283.375	2.703	0	50	CFAA	
Cc1ccc(CN(C)C(=O)CCN2CCCCCC2)nc1	1875321529	LUZWNBLMZWAHRY-UHFFFAOYSA-N	289.423	2.615	0	50	CFAA	
C=CC(=O)N[C@@H]1CC[C@@H](c2ccccc2)C[C@@H]1OC	1776000344	VPVZSUSNFKHZNY-KFWWJZLASA-N	259.349	2.640	0	50	CFAA	
O=C(NC[C@@H](CC1CC1)C(=O)O)c1ccsc1Cl	668293597	FMFUQFSGSFHTFG-MRVPVSSYSA-N	287.768	2.632	0	50	CFAA	
COCc1ccc(CN[C@H](C)[C@H]2CCCOC2)cc1	339086806	YWQGCLVEEJHZFW-CJNGLKHVSA-N	263.381	2.738	0	50	CFAA	
O=C(O)c1ccccc1CN1CCC[C@H](CCF)C1	656762772	GWPTUIQXVJUSBS-GFCCVEGCSA-N	265.328	2.956	0	50	CFAA	
CC1(C)CCC[C@H]1C(=O)N1CCC(c2cn[nH]c2)CC1	375366265	BRRAFVSPPGPGQR-AWEZNQCLSA-N	275.396	2.942	0	50	CFAA	
CCNc1ccnc(NCC2(N(C)C)CCCCC2)n1	952871876	FKBHXJRGULWERB-UHFFFAOYSA-N	277.416	2.585	0	50	CFAA	
CN(C)c1ncc(-c2cnc3cnccn23)cc1Cl	2325865117	NKOQHHUTOZNCJP-UHFFFAOYSA-N	273.727	2.511	0	50	CFAA	
COc1cc2nc(-c3cccs3)oc(=O)c2cc1OC	41221	XMPVZWXWJBMOPQ-UHFFFAOYSA-N	289.312	2.934	0	50	CFAA	
CCNC(=S)Nc1ccc(Br)cc1	75468	QFHYYURUMNLDOY-UHFFFAOYSA-N	259.172	2.755	0	50	CFAA	
CCn1c(=O)sc2cc(Br)ccc21	183212	QIOQLHLJVIDPBQ-UHFFFAOYSA-N	258.140	2.845	0	50	CFAA	
COc1ccc(OC)c(NC(=O)CCN2CCCCC2)c1	256588	UTUKQWGZHFYSRV-UHFFFAOYSA-N	292.379	2.518	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCN(C2CCCCC2)CC1	283527	PLSWPJKHMHFEIU-UHFFFAOYSA-N	290.382	2.916	0	50	CFAA	
COC[C@H](C)NCc1cc(Br)ccc1OC	292782	NXIASJWGKWHGDA-VIFPVBQESA-N	288.185	2.582	0	50	CFAA	
O=S(=O)(Nc1cccc(F)c1)c1ccccc1	293397	ZBASZKBDYLJNPV-UHFFFAOYSA-N	251.282	2.627	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2ccccn2)cc1C	360250	CNZNPVLLQCQGKC-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
COC(=O)c1c(-c2ccc(OC)cc2OC)csc1N	442730	CITRNEKIFXSLSJ-UHFFFAOYSA-N	293.344	2.801	0	50	CFAA	
C[C@@H](N(C)Cc1cnc(O)c2ccccc12)C(C)(C)O	1364428306	QNQXQMXCCIJOAO-LLVKDONJSA-N	274.364	2.532	0	50	CFAA	
S=C(NNc1ccccc1)NNc1ccccc1	1587525	BNSNUHPJRKTRNT-UHFFFAOYSA-N	258.350	2.505	0	50	CFAA	
Cc1nnc(SCC(=O)NC2CCCCCC2)s1	2840452	SCGCOARWFHXTGW-UHFFFAOYSA-N	285.438	2.778	0	50	CFAA	
Cc1ccc(NC(=O)OCCNC(=O)OC(C)C)cc1	3156676	CLDPRBQOJOXLQJ-UHFFFAOYSA-N	280.324	2.678	0	50	CFAA	
CC(C)(C)c1cc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)no1	6731287	NEDYCXBBXAJTBT-UWVGGRQHSA-N	292.335	2.578	0	50	CFAA	
CC(C)NC[C@H](O)COC1CCC(C(C)(C)C)CC1	6859902	IRCTUCGANJLJNZ-SLTAFYQDSA-N	271.445	2.967	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CN[C@H](C)CO)o1	225392565	KPLBBEQDSKGYOQ-SNVBAGLBSA-N	263.312	2.865	0	50	CFAA	
COc1ccc(Br)cc1C(=O)NC(C)C	9695747	OLLQTRANRJGPJJ-UHFFFAOYSA-N	272.142	2.596	0	50	CFAA	
Cc1c(CN(C)Cc2nc(C(C)C)cs2)cnn1C	67740722	HQKKCUAGUFFIDR-UHFFFAOYSA-N	278.425	2.940	0	50	CFAA	
Cc1cc(C)nc(NCc2cc(CC(C)C)no2)n1	65394842	KVRMVVCGBKCKLV-UHFFFAOYSA-N	260.341	2.892	0	50	CFAA	
CCN(C[C@H]1CCCO1)c1cc(C)nc(-c2ccncc2)n1	171830422	OZGSWEODIISETA-OAHLLOKOSA-N	298.390	2.852	0	50	CFAA	
Cc1nc2ccccc2c(C)c1C(=O)NCC1CC1	281260137	VFNUWBIKICGINY-UHFFFAOYSA-N	254.333	2.991	0	50	CFAA	
Cc1n[nH]cc1NC(=O)N[C@H](C1CCCC1)C(F)(F)F	127199337	MFVXBTULGQZJDI-SNVBAGLBSA-N	290.289	2.961	0	50	CFAA	
CCn1nccc1CCN1CC[C@@H](Nc2ccccc2)C1	253420504	JXHHREJBOYHCBO-MRXNPFEDSA-N	284.407	2.632	0	50	CFAA	
CC[C@H]1CCCN1S(=O)(=O)c1cnc2ccccc2c1	333250065	YCRGLAOBKYGOCP-ZDUSSCGKSA-N	290.388	2.798	0	50	CFAA	
CC1=C(C(=O)N2CC[C@@H](C3CCOCC3)C2)CCC1	334397455	CZPDYRJRZNAALO-CQSZACIVSA-N	263.381	2.762	0	50	CFAA	
CC(C)c1nccc(CN2CC(c3cccnc3)C2)n1	72130974	NHXLGIQXBVHGOZ-UHFFFAOYSA-N	268.364	2.594	0	50	CFAA	
CC(C)Cc1nc(C(=O)N2CCC[C@H](C)[C@@H]2CN)cs1	156859976	PUEHJQFWQZRUMQ-AAEUAGOBSA-N	295.452	2.541	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H]2CC23CCCC3)CCN(C2CCC2)C1	335704956	WWSBJZPVZXTGDH-GOEBONIOSA-N	290.451	2.900	0	50	CFAA	
CN1CCC[C@@H]1CCNC(=O)c1coc2ccccc12	215662876	PIYIGCLXJVGERK-GFCCVEGCSA-N	272.348	2.647	0	50	CFAA	
CC[C@@H]1C[C@H]1CNC(=O)c1cccc(NC(=O)N(C)C)c1	452770994	FMLWSXGJUAJNGG-YPMHNXCESA-N	289.379	2.556	0	50	CFAA	
Cc1nc(CN(C)C(=O)c2cncc(Cl)c2)cs1	218976783	LCMIGKFNYYIKLK-UHFFFAOYSA-N	281.768	2.772	0	50	CFAA	
CN1CCC[C@H]1CCNC(=O)c1coc2ccccc12	215662920	PIYIGCLXJVGERK-LBPRGKRZSA-N	272.348	2.647	0	50	CFAA	
COC(=O)c1nc2ccc(Br)cc2s1	72338694	YYRMISDDHIOACX-UHFFFAOYSA-N	272.123	2.845	0	50	CFAA	in-vitro
Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C[C@H]1C	174992252	ZBTRGXQGGBWBJX-LLVKDONJSA-N	283.375	2.542	0	50	CFAA	
C[C@@H]1CCC[C@]1(NC(=O)OCc1ccccc1)C(=O)O	86678895	JSJFHZPSIOJTPE-IAQYHMDHSA-N	277.320	2.556	0	50	CFAA	
CN(C(=O)c1cn[nH]c1)[C@@H]1C[C@H](Oc2ccccc2)C1(C)C	288224873	PNWGBUPURUOUER-CABCVRRESA-N	299.374	2.728	0	50	CFAA	
CC(C)(C)C1=NS(=O)(=O)c2c(O)ccc(Cl)c21	221176773	DEBOMBGASAZBOV-UHFFFAOYSA-N	273.741	2.583	0	50	CFAA	
Cc1cc(I)c(C(=O)O)cc1C	95100081	UJPYLBURWVNVJI-UHFFFAOYSA-N	276.073	2.606	0	50	CFAA	
COc1ccc(Cl)cc1-c1nc([C@@H]2CCOC2)no1	96149788	WKWPGHVFPQULEZ-MRVPVSSYSA-N	280.711	2.903	0	50	CFAA	
Cc1nc(N2C[C@H]3CCC[C@@]3(CO)C2)c2sccc2n1	91663817	UXGOTKDBFBWTFU-ABAIWWIYSA-N	289.404	2.599	0	50	CFAA	
CN(CCOc1cccc(Cl)c1)C(=O)[C@@H]1CC12CC2	97492394	ITDKPZOJEZHXTE-ZDUSSCGKSA-N	279.767	2.977	0	50	CFAA	
Cc1ccccc1[C@@H](C(=O)O)N(C)Cc1cc(C2CC2)[nH]n1	95361230	BYGZZUIIUDGNJZ-INIZCTEOSA-N	299.374	2.853	0	50	CFAA	
N[C@@H]1CCN(C(=O)c2ccccc2OC2CCCCC2)C1	299738731	FSBDFSKPEQYASJ-CYBMUJFWSA-N	288.391	2.571	0	50	CFAA	
NC(=O)c1c(Cl)cc(OC(F)F)cc1Cl	263625323	YSPUOGOVXBIXNO-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
CCCN(Cc1ccccc1F)C(=O)NCC[C@@H](C)CO	534587256	XXQMTUMIALOTOD-CYBMUJFWSA-N	296.386	2.766	0	50	CFAA	
CC[C@@H](C(=O)NCc1c(F)cccc1Cl)N(C)CC	823061314	DDFQQMULRIDURG-ZDUSSCGKSA-N	286.778	2.826	0	50	CFAA	
CCn1c(CCNc2cnccn2)nc2ccccc21	584900556	FBWNVVKLUGGNAT-UHFFFAOYSA-N	267.336	2.501	0	50	CFAA	
CC1=NO[C@@](C)(C(=O)Nc2cc(Cl)ccc2N(C)C)C1	901462306	SNUIZFNRSHUPJC-CQSZACIVSA-N	295.770	2.899	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H]2CCCCC[C@]2(C(=O)O)C1	1535545216	RLUXAMDTTUIQBK-NHYWBVRUSA-N	283.368	2.888	0	50	CFAA	
Cc1ccccc1N1CCCN(C(=O)C2CC=CC2)CC1	952978749	VIDGGHVSXLFKMY-UHFFFAOYSA-N	284.403	3.000	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N[C@H]1CCCO[C@@H]1c1ccncc1	275594244	KKKDQVUCSIOQSF-UKPHBRMFSA-N	286.375	2.774	0	50	CFAA	
Cn1c([C@@H]2CCCN2Cc2ccon2)nc2c1CCCC2	275901703	IOUHSSZAFDVCGX-HNNXBMFYSA-N	286.379	2.624	0	50	CFAA	
Cc1nc2ccc(NC(=O)[C@@H]3CCCOC3)cc2o1	170790520	FYDQPESXNMCINY-SNVBAGLBSA-N	260.293	2.501	0	50	CFAA	
Cn1c(NC(=O)c2ccc[nH]2)nc2cccc(Cl)c21	194521005	QQMHCMOPVMXAME-UHFFFAOYSA-N	274.711	2.807	0	50	CFAA	
Cc1ccc(N[C@H]2CCOC[C@@H]2C)cc1C(=O)NC(C)C	195099440	OWVNQPUWFCXXED-BBRMVZONSA-N	290.407	2.970	0	50	CFAA	
CCN=c1cc(-c2nc([C@H]3CCCOC3)cs2)cc[nH]1	565959558	PHQVMMXBGLYEJI-LBPRGKRZSA-N	289.404	2.953	0	50	CFAA	
Cc1nc(CN2CCOC[C@@H]2c2ccc(F)cc2)co1	660736620	IXVSNYWBNHVQDV-OAHLLOKOSA-N	276.311	2.696	0	50	CFAA	
Oc1ccc2c(c1)CC[C@H](NC1CC(CF)(CF)C1)C2	668069338	NTLMFVAXRJSBHJ-ZDUSSCGKSA-N	281.346	2.927	0	50	CFAA	
O=C(N[C@H]1C[C@@H]1c1ccc(F)cc1F)c1ccc[nH]1	584906887	FEKCTMQZPJGMRZ-MFKMUULPSA-N	262.259	2.579	0	50	CFAA	
CCN(CC)C(=O)NCc1ccc(N=c2cc[nH]cc2)cc1	585114844	CIOMXKBRYBLGGW-UHFFFAOYSA-N	298.390	2.799	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCc1ccns1	585124018	FFMOIAMLLLOSRZ-DCAQKATOSA-N	250.367	2.586	0	50	CFAA	
NC(=O)c1cc(NC(=O)N[C@H]2CC23CCCCC3)cs1	585119738	RVEPRDOYIUSJRZ-NSHDSACASA-N	293.392	2.691	0	50	CFAA	
CCOc1cccc(CNC(=O)C2(c3ccccn3)CC2)c1	585121969	HTBFQMWCUPBXCH-UHFFFAOYSA-N	296.370	2.828	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=S)NC2CCCC2)cc1	611607	ACAHYFSMPMSNNN-UHFFFAOYSA-N	291.420	2.898	0	50	CFAA	
COC[C@H](O)Cn1c2ccccc2c2ccccc21	3158056	GCJTYDMHVPSJNC-GFCCVEGCSA-N	255.317	2.802	0	50	CFAA	
C[C@H](c1cc(F)ccc1F)N(C)C(=O)[C@H]1CC[C@@H](N)C1	227811174	PZBZUIKGUJWUQW-JFGNBEQYSA-N	282.334	2.612	0	50	CFAA	
CCc1cc(O)ccc1-c1ccc(-n2cnnc2)nc1C	1772712093	HKPGBJAUMLKUAG-UHFFFAOYSA-N	280.331	2.906	0	50	CFAA	
CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C)C1	12003420	QIUWVFYPCZAVEC-QGZVFWFLSA-N	291.391	2.731	0	50	CFAA	
CCOC(=O)c1cn2c(n1)sc1cc(OC)ccc12	13219161	UHKUIINEEJIQHE-UHFFFAOYSA-N	276.317	2.734	0	50	CFAA	
CCC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1ccccc1	16498290	LVEHESRKQDFZMU-HNNXBMFYSA-N	270.332	2.591	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)Cc2cccc(C)c2)cc1	16577475	NQFBWQYJAKOIQX-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
Cc1cc(CNC(=O)c2cc3c(s2)CCCC3)no1	19144181	DSQDOBPEMCKABT-UHFFFAOYSA-N	276.361	2.853	0	50	CFAA	
COc1ccccc1C(=O)[C@@H]1CCCN(Cc2cnc[nH]2)C1	19145101	MNHVZHYDGBJGPG-CYBMUJFWSA-N	299.374	2.513	0	50	CFAA	
CC1=C(C(=O)OC(C)(C)C)[C@@H](c2cccs2)NC(=O)N1	459178	XFJYWEOFORLDSO-LLVKDONJSA-N	294.376	2.718	0	50	CFAA	
O=C(O)CCCNC(=O)[C@@H]1C[C@H]1c1c(F)cccc1Cl	237971454	CZJIPWNAKHQNLE-RKDXNWHRSA-N	299.729	2.564	0	50	CFAA	
c1nnc([C@H]2CCCN(CCCCC3CCOCC3)C2)[nH]1	252510365	ZIMQHLIMDIXGKM-HNNXBMFYSA-N	292.427	2.581	0	50	CFAA	
COCCCCSCC(=O)Nc1ccccc1	252510310	ZGSRPEFLUJUNAM-UHFFFAOYSA-N	253.367	2.785	0	50	CFAA	
Cc1noc([C@@H](C)N(C)Cc2cc(C(=O)O)sc2C)n1	584124094	TWWFNESLYYUXNI-SSDOTTSWSA-N	295.364	2.639	0	50	CFAA	
C[C@H](C(=O)O)c1cccc(NC(=O)[C@H]2CC2(C)C)c1	263175663	GOLRSHDOVOKFNI-JOYOIKCWSA-N	261.321	2.859	0	50	CFAA	
CCCCOC(=O)CSc1nc2ccccc2[nH]1	4726050	DCOXFQIIDWEACL-UHFFFAOYSA-N	264.350	2.998	0	50	CFAA	
C=CC(=O)N[C@@H](Cn1cnc2cc(C)c(C)cc21)C1CC1	820436677	GXTZKCSQROWVQN-HNNXBMFYSA-N	283.375	2.734	0	50	CFAA	
C=CC(=O)N1CCc2ccccc2[C@H]1C(=O)OC(C)(C)C	1120553650	HVURENUUGSALQL-HNNXBMFYSA-N	287.359	2.640	0	50	CFAA	
C=CC(=O)N1CCC2(CCc3ccccc3C2)CC1	863971522	XDGMDGHYFKRDQH-UHFFFAOYSA-N	255.361	2.970	0	50	CFAA	
Cn1cc(Br)cc(NCC(C)(C)C)c1=O	952882257	UUGGESIKMFJLCK-UHFFFAOYSA-N	273.174	2.606	0	50	CFAA	
Cc1cccc(OCCN2Cc3cncnc3[C@@H](C)C2)c1	952881822	DCSMHKCICNFILT-AWEZNQCLSA-N	283.375	2.783	0	50	CFAA	
COc1cc(F)c([C@H](C)N[C@H]2C[C@@H]3COC[C@@H]32)cc1OC	952992746	ADDSHZNZHQEIAM-QPPBUOOMSA-N	295.354	2.528	0	50	CFAA	
Cc1c(C2CC2)n(C(=O)[C@@H](C)c2ccccc2)[nH]c1=N	1875342431	QWJAFTDPUZEWBV-JTQLQIEISA-N	269.348	2.925	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)/C=C/CN(C)CC(F)(F)F)C1	1875338072	NBQJEFBFQWCHIW-XMXMHJJKSA-N	292.345	2.541	0	50	CFAA	
CCc1cnc2[nH]cnc(NCc3ccc(CO)cc3)c1-2	894346480	JHDMOYQSPYZFOW-UHFFFAOYSA-N	282.347	2.576	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CC=CCC1	250842695	MIIHOYVGDYBFTA-FQUUOJAGSA-N	277.364	2.587	0	50	CFAA	
C[C@H](Cc1ccsc1)N(C)C(=O)c1cc(C(=O)O)co1	183813256	YRJJROZOHQVZNW-SECBINFHSA-N	293.344	2.743	0	50	CFAA	
Cc1ccc(NC(=O)c2n[nH]c([C@@H]3CCCO3)n2)cc1C	2325770751	QHHUWMFUCLBZBU-LBPRGKRZSA-N	286.335	2.525	0	50	CFAA	
COc1ccc(CNC(=O)COc2ccc(C)cc2)cc1	441180	KNDIKINWHAERIO-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](C)n2nnc3ccccc32)cc1	1980810	DUNDHXHDXNGOMK-GFCCVEGCSA-N	280.331	2.939	0	50	CFAA	
Fc1ccccc1Cc1noc([C@@H]2CCn3ccnc3C2)n1	349916612	KFGBAGPDWMUDFS-GFCCVEGCSA-N	298.321	2.726	0	50	CFAA	
CCOc1ccccc1NC(=O)c1c(Cl)cnn1C	6699878	CBPPPYQFRLHQTP-UHFFFAOYSA-N	279.727	2.725	0	50	CFAA	
CCNC(=O)c1ccccc1NC(=O)c1ccccc1	6702235	VTIRAZDCXDWAKN-UHFFFAOYSA-N	268.316	2.689	0	50	CFAA	
CCc1ccc(OCCN(C)C(=O)[C@@H](C)OC(C)C)cc1	55211720	BCXHPVBFLJOHHS-CQSZACIVSA-N	293.407	2.900	0	50	CFAA	
CSCCCNC[C@@H]1CCCN2CCCC[C@H]12	55211292	LHCNHIFWZMYIBE-UONOGXRCSA-N	256.459	2.594	0	50	CFAA	
CCc1ocnc1-c1nc(Cc2ccsc2)no1	20295581	QDHHCULMDLHEIA-UHFFFAOYSA-N	261.306	2.939	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN(C)CCC(C)C	51451258	NTLJVWSVOCHAFO-HNNXBMFYSA-N	265.397	2.713	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cccc(F)c1C(=O)O	2582942	ADEVFUGRTWPNPT-UHFFFAOYSA-N	255.245	2.871	0	50	CFAA	in-vitro
Cc1nc(CN(C)Cc2ccc([C@H]3CCCCO3)o2)no1	67561799	UPSOOUWAKHYVPJ-CYBMUJFWSA-N	291.351	2.845	0	50	CFAA	
C[C@H](NCc1cc(Cl)ccc1F)[C@H]1CCOC1	119360523	DLYBYTQGHDPIOD-UWVGGRQHSA-N	257.736	2.994	0	50	CFAA	
OCC1(CCc2ccccc2)CCN(c2ncccn2)CC1	67787258	LZRYATXVFWAOIS-UHFFFAOYSA-N	297.402	2.688	0	50	CFAA	
O=C(O)CSCC(=O)Nc1ccc(Cl)cc1Cl	168615	UWGGPOOYZHICML-UHFFFAOYSA-N	294.159	2.750	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2cnc3ccccc3n2)cc1	32513777	YORSCFCRZXFRCM-UHFFFAOYSA-N	284.340	2.700	0	50	CFAA	
CC(C)n1nccc1CN1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O	253395933	JIPCXHVPBWUUCX-BBWFWOEESA-N	291.439	2.980	0	50	CFAA	
CCCN1CCN(c2nc(C)cc(C3CCC3)n2)CC1	71748514	XLMNIYIUKPWNGU-UHFFFAOYSA-N	274.412	2.585	0	50	CFAA	
O=C(NCc1ncc[nH]1)c1cc(Cl)cc(Cl)c1	70990263	XATCWZRNDVYKBP-UHFFFAOYSA-N	270.119	2.647	0	50	CFAA	
Fc1cccc(CN2CCC[C@@]3(CCNC3)C2)c1F	72162828	SNYZHDUIOMHZQU-HNNXBMFYSA-N	266.335	2.540	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1	156322571	RQTMUHSBHRTIBI-UWCZFHCBSA-N	292.810	2.939	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2cc(C)c3ccccc3n2)C1	158896831	LLFILXHBFWGZNG-CQSZACIVSA-N	297.402	2.615	0	50	CFAA	
CCN(C(=O)[C@H](C)OC)c1ccc(Cl)c(F)c1	240871438	IKOPZAMMWRAYKE-QMMMGPOBSA-N	259.708	2.867	0	50	CFAA	
CC[C@](C)(CO)NC(=O)[C@H]1C[C@H]1c1ccccc1Cl	241897350	TXYNMQWOBASHKQ-SLEUVZQESA-N	281.783	2.721	0	50	CFAA	
Cc1nnc([C@H](C)OC(=O)[C@@H]2C[C@]23CCc2ccccc23)o1	242183917	XCZSIPBDSCVATG-NCHVAJSOSA-N	298.342	2.886	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)OCc1ccccc1	77011675	WHBWAWHXIPKUMC-YPMHNXCESA-N	277.320	2.508	0	50	CFAA	
O=C(Nc1cc(-c2ccccc2)on1)[C@H]1CCCOC1	175868132	IJQSSYOORWSUNE-LBPRGKRZSA-N	272.304	2.707	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1C[C@H]1C1CC1)c1nc2ccccc2[nH]1	176560523	XJXGOKFLXVZUKI-ZMLRMANQSA-N	269.348	2.786	0	50	CFAA	
Cc1nc(CC(C)C)c(C(=O)N(C)[C@@H]2CCC[C@H]2O)s1	288274411	GBYXJBYEAPXNGN-CHWSQXEVSA-N	296.436	2.635	0	50	CFAA	
COCCNc1ccccc1NC(=O)c1ccccc1	176910075	NQDHGUKUYOAMRR-UHFFFAOYSA-N	270.332	2.997	0	50	CFAA	
CC1(C)CN(Cc2c[nH]cn2)Cc2ccccc2O1	289053359	QRIUNOHZDRSNHV-UHFFFAOYSA-N	257.337	2.583	0	50	CFAA	
O=C(NCCCOC1CCCC1)c1nc2ccccc2[nH]1	426530360	DJIMOYHJIHZHGW-UHFFFAOYSA-N	287.363	2.642	0	50	CFAA	
Cc1ccc(Cn2nc(C)nc2-c2cnc(C)cn2)cc1	95518324	GDQBRZCWCVGACA-UHFFFAOYSA-N	279.347	2.709	0	50	CFAA	
Cc1cc(-n2cnnc2)ncc1-c1ccccc1CN(C)C	96163352	ZQXDQHMJGCXCLN-UHFFFAOYSA-N	293.374	2.699	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nc2c(s1)C[C@@H](C(=O)O)CC2	96029263	GVHQFEJYCMAKHM-ZETCQYMHSA-N	298.364	2.680	0	50	CFAA	
Cc1cc(C)c(CNc2nc3c(s2)c(C)nn3C)cn1	96141334	QIPBNVXGLBFVQV-UHFFFAOYSA-N	287.392	2.962	0	50	CFAA	
CC(C)N1[C@H]2CC[C@H]1CN(C(=O)[C@H]1CC=CCC1)CC2	245450204	OJIZJPDURAELQJ-JYJNAYRXSA-N	276.424	2.816	0	50	CFAA	
CCCc1csc([C@H]2CN3CCC[C@H]3CO2)n1	252714463	SAWBXOOBAGSBFA-NWDGAFQWSA-N	252.383	2.631	0	50	CFAA	
NCc1ccc(Br)c(F)c1Br	263623176	FJUHKCCSFTUJRO-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CS[C@@H](C)C(=O)NC1(Cc2ccccc2C)CC1	534589141	QBUJBOGURUQIIV-LBPRGKRZSA-N	263.406	2.938	0	50	CFAA	
CCCn1nc(C)c(NC(=O)NCC(F)(F)F)c1C	299762846	BYGPPAYPASIGQC-UHFFFAOYSA-N	278.278	2.594	0	50	CFAA	
Cc1nc2c([nH]1)CN(C(=O)NC(C)(C)CC(C)C)CC2	820988966	ZXZQJXNDRMYYHT-UHFFFAOYSA-N	278.400	2.611	0	50	CFAA	
CCCc1nc(N[C@@H](C)Cc2cccc(C)n2)no1	670456611	GZUAYKQLRYDKJU-NSHDSACASA-N	260.341	2.769	0	50	CFAA	
Cc1[nH]nc(CN2CCC[C@H](c3ccncn3)C2)c1Cl	670435479	NYIHTPMQTQTNIV-NSHDSACASA-N	291.786	2.541	0	50	CFAA	
C=CC(=O)Nc1ccc(OCCN2CCCC2)c(C)c1	1336676322	NHROWUWYGGDHEQ-UHFFFAOYSA-N	274.364	2.594	0	50	CFAA	
CC(C)(C)OC(=O)N[C@](C)(CCO)c1ccccc1	65337368	ZYSSURJBUNKAFX-OAHLLOKOSA-N	265.353	2.809	0	50	CFAA	in-vitro
CCN(CC)Cc1ccc(-c2nc(N(C)C)no2)cc1	269276318	ISHIQUFJRMNSFT-UHFFFAOYSA-N	274.368	2.644	0	50	CFAA	
COc1cccc(NC(=O)CS[C@H]2CCCOC2)c1	272405166	FVHJNCWCOPZGNZ-ZDUSSCGKSA-N	281.377	2.546	0	50	CFAA	
C[C@@H](C(=O)NCc1cccc(C(=O)O)c1)c1cccs1	170045171	JYYDKPRMWQOEIJ-SNVBAGLBSA-N	289.356	2.866	0	50	CFAA	
O=C(NCCCN1Cc2ccccc2C1)C1CCCC1	170640292	KITRQPNPURMWKQ-UHFFFAOYSA-N	272.392	2.699	0	50	CFAA	
CCCc1csc(NC(=O)N2CCC[C@H]2C(C)(C)O)n1	305794182	FBENVEUFFPVTSA-NSHDSACASA-N	297.424	2.863	0	50	CFAA	
C[C@@H](Nc1cc2c(cc1F)NC(=O)CC2)c1cnn(C)c1	187875524	XDQCSLZZPHCMMG-SECBINFHSA-N	288.326	2.617	0	50	CFAA	
O=C(C[C@H]1CCCN1)NCc1ccnc(-c2ccccc2)c1	638730805	FHSKRLJBIMJJDO-MRXNPFEDSA-N	295.386	2.507	0	50	CFAA	
CC1(C)C[C@H](n2cc(-c3ccccc3F)nn2)CO1	641087297	CNJALSSOUANZNF-JTQLQIEISA-N	261.300	2.824	0	50	CFAA	
O=C(NC[C@H]1CCCC1=O)c1cc2cc(F)ccc2o1	189965413	TXJMXOWLKGNWOP-SECBINFHSA-N	275.279	2.671	0	50	CFAA	
COc1ccc(CNc2cnccn2)c(OC(C)C)c1	191163732	VEHSPVZJUAYBPK-UHFFFAOYSA-N	273.336	2.885	0	50	CFAA	
COc1ccc2c(c1)c(C(=O)N1CCCC1)c(C)n2C	648712630	KSGGMALAMJVGSM-UHFFFAOYSA-N	272.348	2.731	0	50	CFAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1N2C(=O)C[C@H]1CCc2ccccc21	649452853	VJZKIZAHFBVEQA-LUYZLQTOSA-N	299.370	2.571	0	50	CFAA	
Cc1noc(C)c1N(C)Cc1ccccc1C(=O)O	652416089	FFGIECHIZGOKTF-UHFFFAOYSA-N	260.293	2.626	0	50	CFAA	
c1ccc(Cn2cc(CNC3CCSCC3)cn2)cc1	65385726	LBBNUGHICMRPRI-UHFFFAOYSA-N	287.432	2.917	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)CCc2cc(OC)no2)CC1	668861940	DHRTXVPKDGFNMM-GFCCVEGCSA-N	280.368	2.655	0	50	CFAA	
O=C(c1cc[nH]c1)N(Cc1ccccc1)[C@H](CO)C1CCC1	585089829	JSLYPMNHRDPHER-QGZVFWFLSA-N	298.386	2.818	0	50	CFAA	
Cc1ncc(CN2CCC(OC3CCCC3)CC2)o1	585120728	GBFIEYHOQGMBHV-UHFFFAOYSA-N	264.369	2.907	0	50	CFAA	
CCCCCOCC(=O)N1CCC[C@@H]1C(F)(F)F	585127498	BQMNTBOYLRYFPN-SNVBAGLBSA-N	267.291	2.747	0	50	CFAA	
O=C(N[C@@H](CC1CC1)C(=O)O)c1cc2cscc2s1	694404453	IROCYPXUVAACQJ-VIFPVBQESA-N	295.385	2.946	0	50	CFAA	
O=C(c1nc[nH]c2nccc1-2)N1CC[C@H](c2ccccc2)C1	1631288102	JOOMQWOZBQTOIR-ZDUSSCGKSA-N	292.342	2.539	0	50	CFAA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1	454317	YHUBUHXEOMIJEC-CYBMUJFWSA-N	297.782	2.793	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)N(C)C)C[C@@H](c2ccccc2)O1	1529100713	XIVPHZSBPPPUBY-CABCVRRESA-N	276.380	2.766	0	50	CFAA	
CCC[C@H]1CN(Cc2cccs2)C[C@@H]1N(C)C	212628898	OSZRAGVCUFNRPB-JSGCOSHPSA-N	252.427	2.910	0	50	CFAA	
O=C(NCc1ccc(F)cc1)Nc1cncc(F)c1	336573887	OQVGQRCRTYEAFP-UHFFFAOYSA-N	263.247	2.682	0	50	CFAA	
Cc1ccccc1CCC(=O)N1C[C@H](C)[C@@](O)(C2CC2)C1	1565511087	NUVWBHUSBZFPQI-KBXCAEBGSA-N	287.403	2.547	0	50	CFAA	
CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC	5820133	DRUFTGMQJWWIOL-ZDUSSCGKSA-N	288.384	2.594	0	50	CFAA	in-vitro
C/C(=C\Br)C(=O)OCCOc1ccccc1	12342755	BPDDMXWRYXWQFK-MDZDMXLPSA-N	285.137	2.907	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N[C@H](C)[C@@H]1CCCO1	12383317	LVGHWROEOKXUHE-SKDRFNHKSA-N	283.755	2.646	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc(OC)c(OC)c1	13326293	UAFINLBDLBJIMU-UHFFFAOYSA-N	290.319	2.815	0	50	CFAA	
O=C(O)Cc1cc(Br)cc(Br)c1	16124408	NTQNLWCPZSORSR-UHFFFAOYSA-N	293.942	2.839	0	50	CFAA	
Cc1cccnc1CN1C[C@](C)(CO)Oc2ccccc21	640051855	GZILLYNTPYKONJ-QGZVFWFLSA-N	284.359	2.540	0	50	CFAA	
O=C1C[C@H](c2ccccc2)C(=O)N1Nc1ccccc1	575442917	IKOTVBAKEPRHIU-CQSZACIVSA-N	266.300	2.556	0	50	CFAA	
Cc1nc(CN2CCC(c3ncco3)CC2)oc1C	931449545	VQEJCEGBYQRVHI-UHFFFAOYSA-N	261.325	2.659	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1C[C@]2(C)C(=O)O	1857784153	GHUVUMLNLXGPBT-SQYUCLKFSA-N	283.368	2.791	0	50	CFAA	
O=C(Nc1ccc(F)nc1)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21	860200771	FDZHODYOJPDHQI-BPLDGKMQSA-N	268.291	2.745	0	50	CFAA	
CSCc1ccc(C(=O)N2CC[C@H](N)C[C@@H]2C)cc1	237385546	HLKPYTOSDACDGT-FZMZJTMJSA-N	278.421	2.501	0	50	CFAA	
c1cc(OC[C@H]2C[N@@]2CC2CC2)c2ccncc2c1	1875378917	KXXMSWOXJAZVRX-RDTXWAMCSA-N	254.333	2.708	0	50	CFAA	
Cn1nc(C(=O)N2C[C@@H](c3ccccc3)CC2(C)C)cc1O	885233002	WXNWUJRNKLZPTQ-ZDUSSCGKSA-N	299.374	2.534	0	50	CFAA	
CC(C)(C)c1nnc(NC(=O)C[C@@H]2C[C@@H](O)C2(C)C)s1	1775999570	UGZMFSJCUPDETG-DTWKUNHWSA-N	297.424	2.571	0	50	CFAA	
COc1ccc2c(c1)CCCN2C(=O)c1[nH]c(C)nc1C	900070921	FDJIHYGEVFLKDX-UHFFFAOYSA-N	285.347	2.628	0	50	CFAA	
O=C(c1cc(O)nc2ccccc12)N1C[C@H]2CCC[C@@H]1C2	1073288780	ZDSGHSXUAAPVLJ-NWDGAFQWSA-N	282.343	2.955	0	50	CFAA	
C[C@H](NS(=O)(=O)c1ccccc1F)[C@@H]1C[C@H]2CC[C@H]1C2	251601134	OXRFIRDDQPAWKP-CYDGBPFRSA-N	297.395	2.929	0	50	CFAA	
O=C(O)[C@@H]1CCCN1Cc1csc(-c2cccs2)n1	262679852	VPRGQWZXCJEYSS-JTQLQIEISA-N	294.401	2.921	0	50	CFAA	
C1=C(CN2CCC(CN3CCOCC3)CC2)CCCC1	450268128	ZACVRNNOMDVKJN-UHFFFAOYSA-N	278.440	2.531	0	50	CFAA	
COc1ccc(OC)c([C@@H](O)c2nc3ccccc3n2C)c1	84584	XKPSESNPHNTGRK-MRXNPFEDSA-N	298.342	2.672	0	50	CFAA	
O=C(N[C@H]1c2ccccc2C[C@@H]1C(=O)O)OC1CCCC1	2325800436	HCEZZUDDZSFVNW-KBPBESRZSA-N	289.331	2.653	0	50	CFAA	
COc1ncc(-c2ccc(F)nc2C(F)(F)F)cn1	2325827362	DDRFKRAIPNFEFE-UHFFFAOYSA-N	273.189	2.705	0	50	CFAA	
COc1ccc(CC[C@@H]2NCCn3cccc32)cc1OC	214200	NJRYNDBBAVJNQY-AWEZNQCLSA-N	286.375	2.782	0	50	CFAA	
CC(C)NC[C@@H](O)COC1CCC(C(C)(C)C)CC1	246842	IRCTUCGANJLJNZ-SHARSMKWSA-N	271.445	2.967	0	50	CFAA	
C[C@H](Cc1ccccc1)NC(=O)[C@H]1COc2ccccc2O1	295035	GGFKTZYMEKGOQU-CXAGYDPISA-N	297.354	2.574	0	50	CFAA	
CCC(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1	616053	WIDGHTKHGMUPDZ-UHFFFAOYSA-N	287.348	2.510	0	50	CFAA	
Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1	1054921	FVNXHIWCRLAEGR-UHFFFAOYSA-N	284.344	2.699	0	50	CFAA	
FC(F)(F)C1=NSC2=NCC(c3ccccc3)=NN21	1468182	DHPOHPKEDJYZOM-UHFFFAOYSA-N	284.266	2.685	0	50	CFAA	
CCCOc1ccc(C(=O)N2CCCC2)cc1OC	2478760	FFCARDBZCPWAAO-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
CCOC[C@H](O)CSCc1ccc(Cl)cc1	2497172	VALGTFOEPPCMGO-LBPRGKRZSA-N	260.786	2.971	0	50	CFAA	
O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCC1	2602327	DOXOHYVQSYQQEV-UHFFFAOYSA-N	260.268	2.717	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2ccc(F)cc2)cc1	6845391	NFYSUVBVUBYKIY-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1Cc1ccco1	7998314	YHLYABZTVZKGBK-LLVKDONJSA-N	281.315	2.672	0	50	CFAA	
Cc1ccc(C2=NN(CN3CCCCC3)C(=O)CC2)cc1	52956442	ARGPRXXFLZVSIS-UHFFFAOYSA-N	285.391	2.765	0	50	CFAA	
O=C(N[C@@H]1CCCc2c[nH]nc21)c1cnc2ccccc2c1	342948973	ZCCQHUHDBBOTKI-OAHLLOKOSA-N	292.342	2.765	0	50	CFAA	
Cn1cncc1CN[C@@H]1CCCC[C@H]1C(F)(F)F	112340498	XIKARMBRPOHWEB-GHMZBOCLSA-N	261.291	2.631	0	50	CFAA	
Cc1cccc(N2CCC(NC(=O)[C@H]3CC=CCC3)CC2)n1	116668994	PKNLSMHZADBHGF-HNNXBMFYSA-N	299.418	2.831	0	50	CFAA	
CCN(CC)CCOCCOc1ccccc1C	23549828	XSOFUYWDVGKTBY-UHFFFAOYSA-N	251.370	2.732	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCCN2CCC[C@H]2C1	65497384	CXYFNXJLFCCEQT-GOFCXVBSSA-N	260.381	2.853	0	50	CFAA	
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCNC1	67654189	QGQOYLSKUNZKGO-HNNXBMFYSA-N	281.783	2.815	0	50	CFAA	
CC[C@H](c1nc(C)nn1-c1ccc(F)cc1)n1cccn1	65383502	HQVJTPXLZLPZOU-CQSZACIVSA-N	285.326	2.911	0	50	CFAA	
Cc1ccccc1-n1c(C)nnc1SCn1cccn1	328589752	VXQJWALMWPGTMF-UHFFFAOYSA-N	285.376	2.830	0	50	CFAA	
COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1	34499892	XLCNUVWZZAARLI-HNNXBMFYSA-N	299.326	2.827	0	50	CFAA	
C[C@@H]1CN(C(=O)c2c[nH]nc2[C@@H]2CCOC2)c2ccccc21	328621618	HWYRTEJTQWXDFN-VXGBXAGGSA-N	297.358	2.678	0	50	CFAA	
COc1cc(CNC=O)ccc1OCc1ccccc1	213268612	MTXIMETTYLMSEA-UHFFFAOYSA-N	271.316	2.520	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)C2=CCCCC2)C12CCOCC2	253419970	SZOIFUBRWDANEZ-GJZGRUSLSA-N	293.407	2.577	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1Cc1nc2c(s1)CCCC2	71754802	GJXMOGQCSKIKST-UHFFFAOYSA-N	299.403	2.965	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H]3CCc4nccn4C3)c2c1	364190941	NJBZBMJDZAOXKS-GFCCVEGCSA-N	279.347	2.562	0	50	CFAA	
Cc1noc([C@H]2CCN(c3ccnc4ccsc34)C2)n1	333720172	RFXXUULYNUPHJT-JTQLQIEISA-N	286.360	2.982	0	50	CFAA	
C[C@@H]1CC[C@@H]2[C@H](CCCN2C(=O)COC[C@H]2CCCO2)C1	241942370	ULZSJLRRQCGWPL-KLHDSHLOSA-N	295.423	2.609	0	50	CFAA	
CN(C)CCCC1(O)c2ccccc2C(O)c2ccccc21	71772403	GOTIYLWSHRPFEH-UHFFFAOYSA-N	297.398	2.659	0	50	CFAA	
CS(=O)(=O)Nc1ccc(Sc2cccs2)cn1	130095936	QUZOSPHFGKCMBP-UHFFFAOYSA-N	286.403	2.666	0	50	CFAA	
C[C@H](Cn1ncc2ccccc2c1=O)NC[C@@H]1CC=CCC1	131555915	IWIMMZSXJRFGDQ-HUUCEWRRSA-N	297.402	2.731	0	50	CFAA	
O=C(Nc1ccccc1Cl)N1CC2(CCOCC2)C1	336103422	BAGCVFGOVOVMSR-UHFFFAOYSA-N	280.755	2.984	0	50	CFAA	
NCC(F)(F)c1ncc(C(F)(F)F)cc1Cl	220670882	FHXQCPHSXTVXQP-UHFFFAOYSA-N	260.593	2.804	0	50	CFAA	
CC/C=C\CCCN1CCCn2nc([C@H](C)O)cc2C1	221374960	BDCOJKPIGAGNJA-WSNITJDQSA-N	277.412	2.889	0	50	CFAA	
CC(C)(Cc1ccc(O)cc1)NC(=O)CSCC1CC1	426555880	JJQSMKUFJAZJFT-UHFFFAOYSA-N	293.432	2.973	0	50	CFAA	
CCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1F)C2	91616716	POUSOESHVMOWGM-ZIAGYGMSSA-N	290.382	2.772	0	50	CFAA	
Cc1n[nH]c(CN(Cc2nccs2)C2CC2)c1Cl	97653981	PBZSTMAPCZPGBQ-UHFFFAOYSA-N	282.800	2.993	0	50	CFAA	
Cc1c(CNC(=O)[C@@H](N)C(C)(C)C)oc2ccccc12	244734527	NHERSKSMWCSSPL-CQSZACIVSA-N	274.364	2.731	0	50	CFAA	
CN1C(=O)CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc21	606211420	AWZATEIHDCJRRX-IHRRRGAJSA-N	298.386	2.822	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3scnc3c2)nc(C)n1	347707875	OCRUYKRGIGLTEE-UHFFFAOYSA-N	284.344	2.955	0	50	CFAA	
Cn1cnc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c1	270373500	NJJHLMKXGSLDKY-OAHLLOKOSA-N	287.338	2.927	0	50	CFAA	
O=C(NCC1(COc2ccccc2)CC1)C1CCC1	299780870	DQNGFRLULJMOSI-UHFFFAOYSA-N	259.349	2.762	0	50	CFAA	
CC(C)=CCC[C@@H](C)NCC1(N(C)C)CCN(C)CC1	823759624	XZUFQIUWUPFVJB-MRXNPFEDSA-N	281.488	2.737	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)Cc1ccsc1	584888299	KHLPFMNCYWJGEK-UHFFFAOYSA-N	291.420	2.722	0	50	CFAA	
CC[C@]1(O)CCCN(C(=O)c2ccc(C)n2C(F)F)C1	584888841	MVEUEWPVWUYGPU-AWEZNQCLSA-N	286.322	2.569	0	50	CFAA	
O=C(O)c1c(-c2cncs2)noc1C(F)(F)F	675057540	IJYHWTVFQZYUPX-UHFFFAOYSA-N	264.184	2.515	0	50	CFAA	
Cn1ccnc1CCN1CCC[C@@H](c2ccccc2)C1	670470886	LCHTYHDDLCTSQZ-MRXNPFEDSA-N	269.392	2.842	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c(O)nc1C	1565530384	MRZYYXMNGDZGFE-HIFRSBDPSA-N	282.343	2.690	0	50	CFAA	
CCc1ccc(F)cc1C(=O)N1CCCC[C@@H]1CC(=O)O	630158560	SKLYTSARJBFUPJ-CYBMUJFWSA-N	293.338	2.858	0	50	CFAA	
CCc1nnc([C@H]2CCCN(Cc3ncc(C)o3)[C@H]2C)o1	952852590	CXDBQYLOVPZNFG-RYUDHWBXSA-N	290.367	2.697	0	50	CFAA	
COc1cccc2c1nc(-c1cc(C(=O)O)c(C)o1)n2C	1599692004	CQIAIQAAEWVSLO-UHFFFAOYSA-N	286.287	2.849	0	50	CFAA	
Ic1cncn1Cc1ccccc1	95725450	LJUFISVVTYNDGH-UHFFFAOYSA-N	284.100	2.536	0	50	CFAA	in-vitro
COc1cncc(C(=O)N(c2ccccc2)C(C)C)n1	277255869	MJZLSLKERZOEOT-UHFFFAOYSA-N	271.320	2.540	0	50	CFAA	
CCc1ccc(CN2CC[C@@H](C)C[C@@H]2C(=O)OC)o1	170599913	JZBNXVZIGLQLSZ-BXUZGUMPSA-N	265.353	2.616	0	50	CFAA	
O=C(/C=C/c1ccccc1-n1cccn1)Nc1nccs1	170608795	ZTPDEPDYSLHKSA-VOTSOKGWSA-N	296.355	2.981	0	50	CFAA	
NC(=O)[C@H]1CCCC[C@@H]1NCc1ccc(Cl)cc1F	189474548	HZYUJJFVKAFJDC-AAEUAGOBSA-N	284.762	2.613	0	50	CFAA	
C[C@H]1c2cccn2CCN1CC1CCC2(CC1)OCCO2	190175023	AEHYPEWACMVHSG-AWEZNQCLSA-N	290.407	2.798	0	50	CFAA	
CN(Cc1n[nH]c2ccccc12)C[C@@H](O)Cc1ccccc1	646221053	GPUQBRYRFUDTSL-HNNXBMFYSA-N	295.386	2.598	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCC(c2ccncc2)CC1	192280893	FAZWVVSPMZYXGZ-UHFFFAOYSA-N	297.358	2.967	0	50	CFAA	
Cc1noc2ncnc(NCCc3ccc4c(c3)CCO4)c12	192455587	KUSYBKNSBGCWAO-UHFFFAOYSA-N	296.330	2.516	0	50	CFAA	
Oc1cccnc1CN1CC[C@@]2(CCc3ccccc3O2)C1	577330940	KKDRZVRWJWQJGD-SFHVURJKSA-N	296.370	2.757	0	50	CFAA	
C=CC(=O)N[C@@H]1C[C@@H](OCc2ccccc2)C1(C)C	585140679	FDFOURZZYKYIQY-ZIAGYGMSSA-N	259.349	2.673	0	50	CFAA	
Cc1ccc(C(=O)O[C@@H](C)C(=O)N(C)C(C)C)c(F)c1	784001823	RYGBTNQVZRFCFF-NSHDSACASA-N	281.327	2.546	0	50	CFAA	
C/C(=C(/F)C(=O)N1CC=C(c2cccnc2)C1)C1CC1	1615547690	LOHDWGUXEOHNKE-PTNGSMBKSA-N	272.323	2.961	0	50	CFAA	
CC(C)(C)c1cnc(N2CCN(CC3CC3)CC2)o1	1615615137	UDCOEPFSPLKTSX-UHFFFAOYSA-N	263.385	2.504	0	50	CFAA	
CCCC[C@H]1CN(c2cnccn2)C[C@@H](C2CC2)O1	1616071797	OBZCQORTKANGCJ-KBPBESRZSA-N	261.369	2.651	0	50	CFAA	
NCC1(c2ccc(C=C3CCOCC3)cc2)CCOCC1	1616039920	ZKUURHQPYADFAW-UHFFFAOYSA-N	287.403	2.887	0	50	CFAA	
Cc1cc(F)ccc1C(=O)N[C@H](CC(=O)O)CC(C)C	223468673	JKOVGGXSWMAVFV-LBPRGKRZSA-N	281.327	2.753	0	50	CFAA	
CC(C)CCC(=O)N1CC[C@H](C(=O)O)[C@@H]2CCC[C@H]21	630278746	HPWYLCMOTJGOGB-RWMBFGLXSA-N	267.369	2.524	0	50	CFAA	
CC[C@H](C)[C@@H](OC)C(=O)Nc1c(C(F)F)n[nH]c1C	331077250	VULYSAPDLHDZEJ-QUBYGPBYSA-N	275.299	2.655	0	50	CFAA	
CCCCn1nc([C@H](C)O)nc1-c1cnc(C)cc1C	1857672369	AUGRQTKCRXKIFM-LBPRGKRZSA-N	274.368	2.810	0	50	CFAA	
C=CC(=O)Nc1cccnc1-c1ccc(OC)cc1	1772718316	FDQOZZRMVCTUAD-UHFFFAOYSA-N	254.289	2.882	0	50	CFAA	
O=C(c1ccsc1)N1CCC[C@@]2(CCc3c[nH]nc32)C1	1775984487	VWOAQQPHHGXIAM-OAHLLOKOSA-N	287.388	2.591	0	50	CFAA	
C[C@H](NC(=O)[C@@H](C)N1CCCCC1)c1ccccc1	5014213	JDSHDPXJSYUYKA-UONOGXRCSA-N	260.381	2.738	0	50	CFAA	
Cc1ccc(C)c(OC[C@H](O)CN2CCC(C)CC2)c1	5073618	HYWGFGADEKRAEB-MRXNPFEDSA-N	277.408	2.775	0	50	CFAA	
CCOc1ccc(C(=O)NC(C)C)c(OCC)c1	14646769	BRFHORYSQAJOJO-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	
CCCCNS(=O)(=O)c1cc(C(C)C)ccc1OC	16578703	TVALKKJFZUEVDZ-UHFFFAOYSA-N	285.409	2.897	0	50	CFAA	
C=CC(=O)N(Cc1ccncc1)Cc1ccncc1Cl	1875375747	HHXIHACKEZIGRI-UHFFFAOYSA-N	287.750	2.845	0	50	CFAA	
CC(=O)Nc1ccc(CN[C@@H]2C[C@H]3CC[C@H](C3)C2)cn1	883106043	GNOFKJLVCZQZPQ-NHAGDIPZSA-N	273.380	2.708	0	50	CFAA	
CC(C)Oc1cnccc1C(=O)N[C@H]1C[C@@H](OC(C)C)C1	1775986467	NFZVWAMXXBNORY-BETUJISGSA-N	292.379	2.555	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@H]2CC23CCOCC3)c1	363597253	LTXBZQGYAAJIFR-CQSZACIVSA-N	273.332	2.644	0	50	CFAA	
COC(=O)Nc1cccc(N[C@@H]2C[C@@H](C)O[C@@H]2C)c1	384705932	FOMCFIOZQOFDMA-GIPNMCIBSA-N	264.325	2.843	0	50	CFAA	
CC(C)OCC1CCN(C[C@H]2CCCOC2)CC1	821933503	BMNGWKZACLPVLC-OAHLLOKOSA-N	255.402	2.550	0	50	CFAA	
Cc1cc(NC(=O)CSc2nncn2C)ccc1Cl	71175	LELLIRIEOCGGAA-UHFFFAOYSA-N	296.783	2.508	0	50	CFAA	
O=C(O[C@@H]1CCN[C@H]2CCCC[C@@H]21)c1ccccc1	4015789	MHURPUBOKOVYBH-SOUVJXGZSA-N	259.349	2.764	0	50	CFAA	
Cc1ncccc1-c1ccc(Cn2cc(CO)cn2)cc1	2325844017	WIMWYRBKUUFLIJ-UHFFFAOYSA-N	279.343	2.794	0	50	CFAA	
CC(C)(C)OC(=O)N1C=CN(C(=O)OC(C)(C)C)CC1	953091200	DLWPFKKODFIEKS-UHFFFAOYSA-N	284.356	2.945	0	50	CFAA	
O=C(NCCc1ccccc1)c1nc2ccccc2[nH]1	60975	CYCLDGUHTYKPOA-UHFFFAOYSA-N	265.316	2.535	0	50	CFAA	
CN1CC[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1	98212	TVRFABREAYQAQA-PKOBYXMFSA-N	295.382	2.709	0	50	CFAA	
Cc1sc(NC(=O)c2ccccc2F)c(C(N)=O)c1C	253821	OOOPSQRKWGRCPQ-UHFFFAOYSA-N	292.335	2.855	0	50	CFAA	
CC1=NN(C(=O)c2ccccc2)[C@@](O)(C(C)(C)C)C1	276552	NQDLENDRWCUJOH-HNNXBMFYSA-N	260.337	2.643	0	50	CFAA	
CCN(CC)C(=O)c1ccc(SC)cc1OC	373352	PGRKUWVWGBVFSL-UHFFFAOYSA-N	253.367	2.899	0	50	CFAA	
CCc1noc2cc(-c3ccccc3)n(C)c(=O)c12	397471	ZALDBSAAEHULBX-UHFFFAOYSA-N	254.289	2.756	0	50	CFAA	
COc1ccccc1CNC(=O)[C@H](OC)c1ccccc1	567341	RAOFELGGYSYVGH-MRXNPFEDSA-N	285.343	2.699	0	50	CFAA	
O=C(O)c1oc2ccccc2c1CSc1nnc[nH]1	3345029	PALBENMSWBWCBQ-UHFFFAOYSA-N	275.289	2.541	0	50	CFAA	
CCC(=O)Nc1ccc(I)cc1F	4870106	SXFWQDLZDCDBAW-UHFFFAOYSA-N	293.079	2.779	0	50	CFAA	
COc1cccc(C(=O)Nc2cccc(C(=O)O)c2C)c1	6742701	HDSRULRJJNRJKV-UHFFFAOYSA-N	285.299	2.954	0	50	CFAA	
COC(=O)c1ccccc1OCCOc1ccccc1	6746461	YQOCUANOVBQMQT-UHFFFAOYSA-N	272.300	2.931	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@H](Sc3ccccn3)C2=O)c1	100115924	IOEAXEGOELXYEI-ZDUSSCGKSA-N	298.367	2.814	0	50	CFAA	
Cc1n[nH]c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)n1	8762432	CJAZIJXZLPRAPM-SSDOTTSWSA-N	296.783	2.886	0	50	CFAA	
Cc1c(C(=O)NCCCn2ccnc2)oc2ccccc12	100616032	WDSDUULKTDVWQT-UHFFFAOYSA-N	283.331	2.758	0	50	CFAA	
CNc1ncccc1CN(C)[C@H](C)Cc1cc(C)ccn1	55053830	SZSCCBJYDOVOBT-CQSZACIVSA-N	284.407	2.890	0	50	CFAA	
C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc(Br)o1	22078340	DTUDASASKRVRRY-PWSUYJOCSA-N	299.212	2.711	0	50	CFAA	
CC(=O)N1CCN(C2CCC(c3ccccc3)CC2)CC1	23282703	NNAGYCWMHRJSPU-UHFFFAOYSA-N	286.419	2.877	0	50	CFAA	
O=C(C1CC1)N1CCc2[nH]nc(-c3ccccc3F)c2C1	67756080	VNUPLVXWOOXTOW-UHFFFAOYSA-N	285.322	2.511	0	50	CFAA	
CN(Cc1ncc[nH]1)[C@@H]1CCCN(CCc2ccccc2)C1	20450748	FCWDODNSRRTYAU-QGZVFWFLSA-N	298.434	2.549	0	50	CFAA	
CCCc1occc1C(=O)N(C)c1nnc(C)s1	331174497	GGKUZOGUNIODLY-UHFFFAOYSA-N	265.338	2.669	0	50	CFAA	
O=C(NCc1ccc(C2CC2)cc1)NC[C@H]1CCC[C@@H]1O	332956133	KXOBRUHKOVDSJD-CVEARBPZSA-N	288.391	2.524	0	50	CFAA	
Cn1ncc(Cl)c1CNc1nnc(CC(C)(C)C)o1	128789107	QKZXYAGLGOYCJT-UHFFFAOYSA-N	283.763	2.657	0	50	CFAA	
NC[C@H](C(=O)N1CC[C@H](c2ccccc2)C1)c1ccccc1	237807905	XVILOTCXHSFCHG-ROUUACIJSA-N	294.398	2.745	0	50	CFAA	
CO[C@@H](CNC(=O)[C@H]1CC12CCSCC2)C(C)(C)C	450008378	CBECIQIUXATZLQ-NEPJUHHUSA-N	285.453	2.697	0	50	CFAA	
CCn1ccnc1CN(C)c1cc(C(C)C)nc2ccnn12	72424989	AFVQLJMWKMWYHY-UHFFFAOYSA-N	298.394	2.706	0	50	CFAA	
O=C(O)c1cnc(Oc2ccc(Br)cc2)cn1	40457295	AWKMMCMZHQDUPE-UHFFFAOYSA-N	295.092	2.730	0	50	CFAA	
c1ccc(CNCCc2ccc3c[nH]nc3c2)cc1	341273573	QEFVVHSLARUNBI-UHFFFAOYSA-N	251.333	2.895	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)NC[C@H]1CCOC1	43173759	ASFPOIITYBEOAE-SNVBAGLBSA-N	268.744	2.806	0	50	CFAA	
C[C@H](NC(=O)c1nn(C)cc1Cl)C1=CCCCC1	97674464	LDXOLXRJSSZNMM-VIFPVBQESA-N	267.760	2.692	0	50	CFAA	
Cc1nc(C(C)C)ccc1C(=O)N(C)C[C@H]1CCOC1	293225143	CZDPTIILJYJIAG-CYBMUJFWSA-N	276.380	2.622	0	50	CFAA	
CN1CC2(CCC1=O)CCN(Cc1ccccc1)CC2	91756355	RBZWHVUHYPQGOZ-UHFFFAOYSA-N	272.392	2.521	0	50	CFAA	
CCSc1cccc(-c2nc(N(C)C)n(C)n2)c1	96150820	LPCUPQFQBOSFKI-UHFFFAOYSA-N	262.382	2.660	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2cc(F)cc(Cl)c2)CC[C@]1(C)O	91270237	FGLHDXNCQRLDTI-BMIGLBTASA-N	299.773	2.641	0	50	CFAA	
CCSCCNC(=O)Nc1cccc(OC)c1	95508449	ZHZJTBSPYXXLFO-UHFFFAOYSA-N	254.355	2.570	0	50	CFAA	
CCC/C=C/[C@H](C(=O)O)N(C)Cc1nc(C)cs1	95354497	ZYHOXFVPQWGDAK-XUIVZRPNSA-N	268.382	2.693	0	50	CFAA	
O=C(O)[C@H](O)c1ccc(Cl)c(Cl)c1OC(F)F	263625060	WJGXCUSLFCKBGW-ZCFIWIBFSA-N	287.045	2.713	0	50	CFAA	
Cc1n[nH]c(C)c1CNc1cnc2c(c1)CCCC2	541995235	UZJHQJPMDKRHBF-UHFFFAOYSA-N	256.353	2.912	0	50	CFAA	
CN1CCC[C@@H](c2nnc3sc(-c4ccccc4)nn23)C1	823771410	CLDRWCGQKNQKQE-GFCCVEGCSA-N	299.403	2.662	0	50	CFAA	
c1cc2c(c(-n3ncnc3C[C@@H]3CCCOC3)c1)CCC2	670467797	GFJQQDDITZHHMO-ZDUSSCGKSA-N	283.375	2.725	0	50	CFAA	
Cc1cccc(CN2CCN(CC[C@@H]3CCCO3)CC2)c1	170605153	QLIKJPUMLJICBM-SFHVURJKSA-N	288.435	2.682	0	50	CFAA	
CN(C(=O)c1ccco1)[C@@H]1CCCc2cccnc21	170604788	KCZKFJXJPLQURC-GFCCVEGCSA-N	256.305	2.824	0	50	CFAA	
C/C(=C\c1cccc(Cl)c1)C(=O)N1C[C@@H](C)[C@H](CO)C1	191880740	NLRVKROULVDHNZ-IMDQPDPASA-N	293.794	2.830	0	50	CFAA	
Cc1cc(C)c(NC(=O)[C@H]2CCCO[C@H]2C)c(C)n1	191864154	ORVUDXXRHRYANL-STQMWFEESA-N	262.353	2.760	0	50	CFAA	
Cc1csc2c(NCc3nnc(C4CC4)o3)ncnc12	192794721	KLQOMFAVLSXWEN-UHFFFAOYSA-N	287.348	2.872	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccc(-n3ccnc3O)cc2)[C@H](C)C1	652466720	KUZLBLVFOPBSLW-CHWSQXEVSA-N	299.374	2.839	0	50	CFAA	
C[C@H](CC(=O)Nc1ccc[n+]([O-])c1)Cc1cccc(F)c1	585128027	PUUPJWHLYYUMNB-LBPRGKRZSA-N	288.322	2.667	0	50	CFAA	
CC(C)(c1ccccc1)c1noc([C@@H]2C[C@H](N)[C@H]3C[C@H]32)n1	1615059142	WELXXRYGPSXRJF-RQJABVFESA-N	283.375	2.846	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)N1CC[C@]2(CCCN2C)C1	1616037256	DZRGTAKCORRJGT-BFYDXBDKSA-N	278.440	2.900	0	50	CFAA	
CC(C)n1cnnc1CNc1cc(Br)ccn1	1857531745	FVXNWSRIZWUFAB-UHFFFAOYSA-N	296.172	2.629	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)[C@@H]2CC[C@H](C)O2)c(C)o1	150985564	IOUPBMSQSDBKBC-FWDPORAESA-N	251.326	2.641	0	50	CFAA	
CN1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1	5049098	DMYMPNVDKYKYMZ-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
Cc1nnc2n1CCN(Cc1ccc(C(C)C)cc1)CC2	11969192	XCBBSTUFQAZDBD-UHFFFAOYSA-N	284.407	2.768	0	50	CFAA	
CC(C)(C)CN[C@H]1CC(=O)N(Cc2cccc(F)c2)C1	12191793	WNZFJDAKURZHSD-AWEZNQCLSA-N	278.371	2.562	0	50	CFAA	
CCCc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1	16602443	PLNBQNKPKRZGSR-IUODEOHRSA-N	261.365	2.936	0	50	CFAA	
Cc1cc(NC(=O)N[C@](C)(CO)C2CCCCC2)ccn1	119199156	PWTXBUCEKGOBHG-MRXNPFEDSA-N	291.395	2.843	0	50	CFAA	
Cc1cc(C)nc(N2CCC[C@@H]2[C@@H]2C[C@H](C)CC[C@@H]2O)n1	242155993	WUXYZSIHJWZSPR-CAPXZKIUSA-N	289.423	2.859	0	50	CFAA	
CCOCCC(=O)n1ccccc1=NC1CCCCC1	254510567	DRAPBUPPMIMEBI-UHFFFAOYSA-N	276.380	2.788	0	50	CFAA	
O=C(c1ccoc1C1CC1)N1c2ccccc2C[C@H]1CO	585127414	ZSVUQDAEQGLDEL-ZDUSSCGKSA-N	283.327	2.721	0	50	CFAA	
COc1ccc(-c2ccc3nc(C)nn3c2)cc1OC	1239616354	VCJHJHWRPRSDFD-UHFFFAOYSA-N	269.304	2.722	0	50	CFAA	
C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1	1262555359	PQXXPVCBJDHDFS-UHFFFAOYSA-N	280.371	2.670	0	50	CFAA	
O=C(OCCc1cccnc1F)c1n[nH]cc1C1CCC1	1875299679	RSYQLMIFAGGIFB-UHFFFAOYSA-N	289.310	2.611	0	50	CFAA	
CCCn1c(C)nnc1SCc1csc2cncn12	1875276461	MDBOAYGQOXJCPV-UHFFFAOYSA-N	293.421	2.998	0	50	CFAA	
O=C1C[C@H](N[C@@H](CC2CCC2)c2ccccc2)CCN1	888098636	MDXQXBPORFBZQZ-CVEARBPZSA-N	272.392	2.786	0	50	CFAA	
Cc1cc(CNc2nc(C)cc(C(F)(F)F)n2)cc(O)n1	894237823	DZSCORRKCHNKCH-UHFFFAOYSA-N	298.268	2.825	0	50	CFAA	
CCCCc1nc(Cn2cnc3c2CCCC3)no1	296560227	CJFMXWGDXNJOFN-UHFFFAOYSA-N	260.341	2.536	0	50	CFAA	
Cc1cccc(F)c1C(=O)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2100483706	MAXCFXHRKBKINK-ITGUQSILSA-N	277.339	2.652	0	50	CFAA	
Cc1cccc(-n2c(Cl)c(C=O)sc2=O)c1	333740	YVEXWJXLNASCDX-UHFFFAOYSA-N	253.710	2.673	0	50	CFAA	
C[C@H]1CCC[C@]1(C)CNC1=NC[C@H]2CC[C@@H](C)CN12	2325863774	WEYSEHJRMONEMA-HLPPOEQASA-N	263.429	2.872	0	50	CFAA	
Cc1cc(=NC(=O)C23CC2C3)[nH]n1-c1cccc(Cl)c1	2325897931	NCEDSAXPYPOICR-UHFFFAOYSA-N	287.750	2.605	0	50	CFAA	
C[C@H](NC(=O)c1c[nH]c(C(F)(F)F)c1)c1nccs1	412493603	HZXLHDRBDUGIQJ-LURJTMIESA-N	289.282	2.981	0	50	CFAA	
Cc1cccc(OCC(=O)NCc2ccccc2)c1C	122240	VCVUWLHAOUSMHQ-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
C1CCC(NC[C@@H]2COC3(CCCCC3)O2)CC1	302208	GJGSIGRCYMXIDK-CQSZACIVSA-N	253.386	2.985	0	50	CFAA	
Cc1ccn(C(=O)c2cc3cc(Cl)ccc3oc2=O)n1	615865	ZPTVUHOJWNYOJT-UHFFFAOYSA-N	288.690	2.640	0	50	CFAA	aggregator
FC(F)(F)c1nnc2sc(-c3cccs3)nn12	2436124	RWMQISBOYWWFNI-UHFFFAOYSA-N	276.268	2.933	0	50	CFAA	
Cc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1C	2708962	PDLUCEIKFHAKKW-UHFFFAOYSA-N	280.327	2.902	0	50	CFAA	
CCc1nnc(NC(=O)c2cc(C)oc2C)s1	3435313	TVUFLDIARTVDDB-UHFFFAOYSA-N	251.311	2.563	0	50	CFAA	
CSc1ccccc1C(=O)N1C[C@@H](C)O[C@H](C)C1	6728850	CQFOBDRWVBGJEF-GHMZBOCLSA-N	265.378	2.658	0	50	CFAA	
CCCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O	9191582	IVUVXZPKDTZNQC-UHFFFAOYSA-N	256.309	2.715	0	50	CFAA	
O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCC[C@H](O)C1	1074628270	VJQUBASLNAKHCX-SKDRFNHKSA-N	285.746	2.646	0	50	CFAA	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)N2CCCCCC2)C1	59740323	ZNOBJYONARDBOE-AWEZNQCLSA-N	294.439	2.674	0	50	CFAA	
Cc1cnccc1CNC(=O)COc1ccccc1Cl	20322022	NBYIUZAUPVNHMH-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
Clc1cccc(Cl)c1OCCN1CCOCC1	20841517	ADRYEGQBUWWICV-UHFFFAOYSA-N	276.163	2.704	0	50	CFAA	
CCCN1CCC(N2CCCN(C3CCCC3)CC2)CC1	20234809	NXYXJFADYVQCAU-UHFFFAOYSA-N	293.499	2.811	0	50	CFAA	
CC(C)Nc1cc(N[C@@H](C)Cc2ccncc2)ncn1	65498511	BBUTWOZPQZFLOR-LBPRGKRZSA-N	271.368	2.735	0	50	CFAA	
FC(F)(F)c1ccnc(N2CCCO[C@@H]3CCC[C@H]32)n1	230152083	KKSFBFMFLFTWIQ-NXEZZACHSA-N	287.285	2.643	0	50	CFAA	
CC(C)(C)OC(=O)NC1(c2ccccc2)CCNCC1	34022378	ZPGFRFRXRVLSMF-UHFFFAOYSA-N	276.380	2.790	0	50	CFAA	
COc1ccc(-c2csc3c(=O)[nH]cnc23)cc1	2541407	FDAIAKHXFSBDIN-UHFFFAOYSA-N	258.302	2.660	0	50	CFAA	
C[C@H]1COCCN1C(=O)c1ccc2nc(Cl)ccc2c1	122905157	RSZPEZAGKUVRLL-JTQLQIEISA-N	290.750	2.749	0	50	CFAA	
CCOc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1	71754948	NNPUTPHZAXNYCT-UHFFFAOYSA-N	298.342	2.515	0	50	CFAA	
Cc1cc(C)c(NC(=O)N(CC(C)(C)O)C2CC2)c(C)n1	332173281	UPPVBQSHCBSMLH-UHFFFAOYSA-N	291.395	2.774	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]([C@@H](C)N)C2)nc2ccccc12	156200791	QDJLOBMFQUIMSM-KGLIPLIRSA-N	297.402	2.743	0	50	CFAA	
COCCn1cnc2cc(-c3ccccc3)sc2c1=O	32577681	QEXDWPOTDYCXOA-UHFFFAOYSA-N	286.356	2.771	0	50	CFAA	
CC(C)(C)C(=O)c1ccsc1NC(=O)C1=COCCO1	173053876	UELLDMVBPJNIJU-UHFFFAOYSA-N	295.360	2.804	0	50	CFAA	
CC(C)c1csc(C(=O)N2CCCO[C@@H](C)C2)n1	216457843	GURWVGFEBOYRRZ-JTQLQIEISA-N	268.382	2.518	0	50	CFAA	
C[C@H](c1ccncn1)N(C)C(=O)CCCOc1ccccc1	221262403	CIXMKIKHHUNCFU-CQSZACIVSA-N	299.374	2.855	0	50	CFAA	
Cc1ccc(C(C)C)cc1S(=O)(=O)n1cccn1	41096038	GVSRLUCRJLQCKM-UHFFFAOYSA-N	264.350	2.552	0	50	CFAA	
NCc1c[nH]c(=S)n1[C@H]1CCc2ccccc2C1	139444811	IKFKCGAPMPIMQX-LBPRGKRZSA-N	259.378	2.734	0	50	CFAA	
c1ccc(CCCCN=c2cc([C@@H]3CCOC3)nc[nH]2)cc1	426465307	UCAMJMLWRQZGHS-MRXNPFEDSA-N	297.402	2.837	0	50	CFAA	
Cc1nc2cc(-c3cccc4c3OCC4)cnc2[nH]1	426734536	QYCMILBATWXMRF-UHFFFAOYSA-N	251.289	2.868	0	50	CFAA	
Cc1nn(C)c2nc(NCc3cc(C4CC4)[nH]n3)sc12	95525659	VKAINEORIIOVTB-UHFFFAOYSA-N	288.380	2.551	0	50	CFAA	
CC(=O)c1ccc(N2CCOCC2)c(-c2ccncc2)c1	96130325	XVHUCSHYZYRFLB-UHFFFAOYSA-N	282.343	2.788	0	50	CFAA	
CSc1cccc(Br)c1CC(=O)O	238422529	PPMBIFKLGPACFO-UHFFFAOYSA-N	261.140	2.798	0	50	CFAA	
COc1cccnc1C[C@H]1COc2ccccc2C1	91321525	OYQPEUZDJGBKCH-LBPRGKRZSA-N	255.317	2.884	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](N2CCCC2)C1	246984535	MAZDZRYBPOFSBI-NJAFHUGGSA-N	298.430	2.795	0	50	CFAA	
Clc1cc2cc(I)[nH]c2cn1	261508120	PWYJSZJBDQBSJH-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
Cc1ccc(SCCCNC(=O)N2CCOCC2)cc1	534661994	BLMFZGVXHFAOJP-UHFFFAOYSA-N	294.420	2.519	0	50	CFAA	
Cc1[nH]cnc1CN(C)CCn1ccc2ccccc21	299789229	UQHQTQRJJMGDDU-UHFFFAOYSA-N	268.364	2.805	0	50	CFAA	
CC[C@H](Cn1ccnc1)NC(=O)Nc1cc(F)ccc1C	299796683	NNFFYWVJEDOMOG-CYBMUJFWSA-N	290.342	2.931	0	50	CFAA	
O=C(NCc1ccc2c(c1)CCCC2)Nc1cnns1	299771676	VLXJNLJMZBDTBA-UHFFFAOYSA-N	288.376	2.739	0	50	CFAA	
O=Cc1cnc(Cl)c(-c2ccc(C(=O)O)s2)c1	725260968	BMPIPGSMXDEVFP-UHFFFAOYSA-N	267.693	2.974	0	50	CFAA	
CS[C@@H](C)CCN1CCN(C(=O)c2ccccc2)CC1	824870977	FHDXEOADOSBLGJ-AWEZNQCLSA-N	292.448	2.586	0	50	CFAA	
CC1(C)CC(NCCc2nccs2)CC(C)(C)N1	822293571	MMQHWINTXMLRPO-UHFFFAOYSA-N	267.442	2.584	0	50	CFAA	
C[C@H](CC(F)(F)F)N1CCOc2ccc(CO)cc2C1	828827028	OARJIKNJUBEAOD-SNVBAGLBSA-N	289.297	2.714	0	50	CFAA	
CC(C)n1nc(-c2ccccc2)nc1[C@H]1CCCNC1	822288461	LQIGXBMHJSIHFZ-AWEZNQCLSA-N	270.380	2.993	0	50	CFAA	
CC[C@@H](NC(=O)c1cscn1)c1ccc(C)cn1	584903322	LDZUOWJLCODCKI-SNVBAGLBSA-N	261.350	2.728	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CC=C[C@@H]2CC)s1	952971265	JGUSUBGTSOREFI-JTQLQIEISA-N	271.407	2.650	0	50	CFAA	
COc1cc(O)c(C(=O)Oc2ccccc2)cc1OC	72232657	JXURAFZSOJQXKD-UHFFFAOYSA-N	274.272	2.629	0	50	CFAA	in-vitro
CCCc1nnc(NC(=O)N2CC[C@H]3CCC[C@@H]32)s1	170085916	FJXVJPHHFUNSOH-ZJUUUORDSA-N	280.397	2.897	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@H]2CC2(C)C)cc(O)n1	408358790	QNOQPCBDQHOSTC-LBPRGKRZSA-N	262.353	2.781	0	50	CFAA	
C[C@H](NC(=O)C1(C(=O)O)CCCC1)c1ccc(F)c(F)c1	649240564	KZXQOHLAEVZQKD-VIFPVBQESA-N	297.301	2.787	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc2cc(Cl)sc2[nH]1	652777015	CPULBWDICSTUNP-MRTMQBJTSA-N	296.779	2.933	0	50	CFAA	
Cc1nnc(C(=O)N2Cc3sccc3CC2(C)C)s1	1615621308	MZYLGSZVQBVDFJ-UHFFFAOYSA-N	293.417	2.885	0	50	CFAA	
Nc1ncccc1CN1CCCC[C@@H]1c1nccs1	215221430	MUQOVUKTGFSHGR-GFCCVEGCSA-N	274.393	2.848	0	50	CFAA	
O=C(O)C1(c2ccc(Br)cc2)CCC1	12505638	CZCIJQWZBHQMNS-UHFFFAOYSA-N	255.111	2.955	0	50	CFAA	in-vitro
Cc1nc(C)c(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)s1	230055254	RXEBBQXIIKFNFG-AVGNSLFASA-N	294.420	2.978	0	50	CFAA	
CN(CC(=O)O)Cc1ccc(F)c(Cl)c1Cl	263410443	LGFMQJYNGLAIAF-UHFFFAOYSA-N	266.099	2.649	0	50	CFAA	
Cc1cc(C)nc(NC(=O)COc2ccccc2)c1	5935287	BSVMWLDNBCCVEE-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
CC1=C(C)C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1	12416718	SAIYFJONDMTTRN-KBPBESRZSA-N	255.317	2.922	0	50	CFAA	
C[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@@H](C)O1	19636601	FWYRCAYEZAECOT-HZPDHXFCSA-N	288.435	2.760	0	50	CFAA	
Fc1cccc(Cl)c1CN[C@H]1CN2CCC1CC2	19871708	FHOOZZXBUVNTSV-AWEZNQCLSA-N	268.763	2.663	0	50	CFAA	
CCOC(=O)C1(CNC(=O)OC(C)(C)C)CCCC1	163886519	HGPSJCOIPLACKJ-UHFFFAOYSA-N	271.357	2.635	0	50	CFAA	
CC(C)(CN[C@H]1C[C@@H](c2ccccc2)C1(C)C)C(N)=O	123683677	GUZJPRLXYBUSRJ-KBPBESRZSA-N	274.408	2.670	0	50	CFAA	
CC(=O)N1CCCc2cc(Br)ccc21	2548633	BHQKJGRWIRTURN-UHFFFAOYSA-N	254.127	2.748	0	50	CFAA	in-vitro
Cc1c(CNC(=O)N(C)[C@H](C)c2cccs2)cnn1C	122008078	QDUZXBSPIJXDEU-LLVKDONJSA-N	292.408	2.693	0	50	CFAA	
CCc1occc1C(=O)N1CC[C@H](C2CCOCC2)C1	335232601	XRPWJFNHZNHUTL-ZDUSSCGKSA-N	277.364	2.731	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)NC[C@@H]2CC[C@@H](O)C2)cc1F	248962365	PVGKNHIZZKUVRS-OUCADQQQSA-N	294.370	2.655	0	50	CFAA	
Cc1noc(-c2ccnc(-c3ccnc4[nH]ccc34)c2)n1	1240411747	DUKMUYCXRFBQQS-UHFFFAOYSA-N	277.287	2.983	0	50	CFAA	
Cc1ccc(CNC(=O)[C@]2(c3ccccc3)CCCO2)o1	828237985	BUZRTWZCQOZLBN-QGZVFWFLSA-N	285.343	2.910	0	50	CFAA	
O=C(CSc1ncn[nH]1)c1cc2ccccc2o1	17972412	GROGFVOVCPFNAP-UHFFFAOYSA-N	259.290	2.526	0	50	CFAA	
Cc1conc1C(=O)N1CCC[C@@H]1CCc1ccccn1	1875276179	AAXYWSWLTKAYAS-CQSZACIVSA-N	285.347	2.615	0	50	CFAA	
Cc1ccc(C(N)=O)c(NCc2ccc3c[nH]nc3c2)c1	1875268840	HYIQFGNSTZNDDG-UHFFFAOYSA-N	280.331	2.582	0	50	CFAA	
CC(C)CCO[C@H](C)c1nc(-c2cc[nH]n2)no1	1875285997	JUCPSIBYAUJLDD-SECBINFHSA-N	250.302	2.583	0	50	CFAA	
O=C(Nc1nc2cccnc2[nH]1)C12CCC(F)(CC1)CC2	1875260086	VAIUFMMOERMNFO-UHFFFAOYSA-N	288.326	2.959	0	50	CFAA	
COc1ccc2nc(O)c(CN3CC(C4CC4)C3)cc2c1	1875305954	NYYXGOBVLCJMAR-UHFFFAOYSA-N	284.359	2.791	0	50	CFAA	
Fc1cc(-c2nc(Cc3ccno3)no2)c2[nH]ccc2c1	1875339280	ZCVQOBXNEYFMTG-UHFFFAOYSA-N	284.250	2.936	0	50	CFAA	
Oc1cc(-c2noc(CCCC3CCOCC3)n2)ccn1	896901513	AMGGGFWDYHWLTL-UHFFFAOYSA-N	289.335	2.587	0	50	CFAA	
COC(=O)c1sc(NC[C@H]2CC[C@@H](C3CC3)O2)nc1C	722314962	KOUCBPYBWFOIFR-MNOVXSKESA-N	296.392	2.608	0	50	CFAA	
Cc1nc2ccc(-c3ccc4c(c3)C(=O)NCCO4)cc2[nH]1	2325861687	XPFQKNBDDKCSMT-UHFFFAOYSA-N	293.326	2.661	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1	132953	BOOALXTXGITZAL-MRXNPFEDSA-N	297.310	2.668	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)COc2ccccc2)cc1	143319	DFQIKJQSYCTQJL-UHFFFAOYSA-N	298.342	2.687	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2cccnc2)c(C)c1	445021	VIDDEPAMODGMMG-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1ccccc1CO	449251	SFXLGWXYZTUOER-UHFFFAOYSA-N	271.316	2.505	0	50	CFAA	
O=Cc1ccccc1OCC(=O)Nc1ccccc1	453440	ZCMSNBXGJOIRDC-UHFFFAOYSA-N	255.273	2.517	0	50	CFAA	
O=C(CCCc1ccccc1)NCc1ccncc1	457903	YVBVJKPOEGSFGE-UHFFFAOYSA-N	254.333	2.721	0	50	CFAA	
O=C(O)CCCCCC(=O)CCCCCC(=O)O	3074813	OETDBDZZHBMHQQ-UHFFFAOYSA-N	258.314	2.626	0	50	CFAA	
Cc1ccc(OCCNC[C@H](C)O)c(Cc2ccccc2)c1	4832069	FCQDLKIFZHHNGS-INIZCTEOSA-N	299.414	2.935	0	50	CFAA	
CC(=O)Nc1ccccc1-c1nnc(-c2ccncc2)o1	6729230	OPXGTFKCXBENKE-UHFFFAOYSA-N	280.287	2.757	0	50	CFAA	
CCOC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1	7911523	IMNMSJIIHPKEMI-UHFFFAOYSA-N	276.336	2.881	0	50	CFAA	
COC1(c2noc([C@H]3C[C@H]4CC[C@H]3C4)n2)CCOCC1	225555533	ZJCZZTHLBUKYBL-SRVKXCTJSA-N	278.352	2.625	0	50	CFAA	
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O	111577703	LYDUQQJELHGQJO-UHFFFAOYSA-N	262.696	2.622	0	50	CFAA	
CCNCc1ccccc1NC(=O)[C@@H]1COc2ccccc21	113768945	LTSHMSRHPRMIJY-OAHLLOKOSA-N	296.370	2.911	0	50	CFAA	
Cc1nc2nc(N)ccc2c(C)c1Br	26439028	WSSAHJGDLWNAMI-UHFFFAOYSA-N	252.115	2.591	0	50	CFAA	
c1cc2c(cc1OCCCCN1CCOCC1)CCC2	20653468	IMTNUTRDXZXNHB-UHFFFAOYSA-N	275.392	2.667	0	50	CFAA	
CCCCn1c(CN2CCOCC2)nc2ccccc21	20638837	HFZGJSKVRSKBRL-UHFFFAOYSA-N	273.380	2.669	0	50	CFAA	
Cc1nn(C)c(N)c1C(=O)c1ccccc1C(F)(F)F	29207497	DOYAEPQECBGRBP-UHFFFAOYSA-N	283.253	2.561	0	50	CFAA	
CCn1cnnc1[C@H]1CCCN([C@H](C)c2ncc(C)o2)C1	331812961	LPFMMVDEJLTEOQ-OLZOCXBDSA-N	289.383	2.535	0	50	CFAA	
CC[S@](=O)[C@H]1CCC[C@@H](NCc2ccc(C)o2)C1	229857503	RVVBSQPSERVZQA-IAISJRAMSA-N	269.410	2.757	0	50	CFAA	
Cc1ccc(OCc2ccccc2)c(NC(=O)[C@@H](C)O)c1	252503920	VHHJOCXJJDYDSH-CYBMUJFWSA-N	285.343	2.893	0	50	CFAA	
O=C(c1ccc(COc2ccc(F)cc2)o1)n1cccn1	214939	ZHHGHWDAMAFEBL-UHFFFAOYSA-N	286.262	2.883	0	50	CFAA	aggregator
O=C(N[C@H](CO)Cc1ccccc1)OCc1ccccc1	392032	WPOFMMJJCPZPAO-INIZCTEOSA-N	285.343	2.516	0	50	CFAA	biogenic,in-vitro
COc1ccc(NC(=O)C2=NO[C@H](c3ccccc3)C2)nc1	328593993	GRKPKFVZZDDBLM-AWEZNQCLSA-N	297.314	2.546	0	50	CFAA	
CC(C)(O)CCc1cccc(C(=O)NC2CCC2)c1	72454295	YGINAUBLXWCMAD-UHFFFAOYSA-N	261.365	2.672	0	50	CFAA	
Cc1cc(C)nc(C2CCN(C(=O)[C@H]3CC3(C)C)CC2)n1	253427966	FXHQGAGCAZJRAF-CQSZACIVSA-N	287.407	2.846	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@H](C)[S@](=O)CC2)c(F)c1	253426122	YBNZBSQMDAWRRZ-PRWKNARSSA-N	298.383	2.509	0	50	CFAA	
C[C@H]1CN(c2ccncc2Cl)C[C@@]2(CCCOC2)O1	253424809	HOFYJEDVKMCTEX-SMDDNHRTSA-N	282.771	2.509	0	50	CFAA	
O[C@@H](Cc1ccccc1)C1CCN(c2ccncc2)CC1	77300400	WTSVUPYQPMOVRE-SFHVURJKSA-N	282.387	2.902	0	50	CFAA	
CSC1(CN2CCN(C)C[C@H]2c2ccccc2)CC1	367382207	QWQLWVXEAULQDG-HNNXBMFYSA-N	276.449	2.871	0	50	CFAA	
CN(Cc1ccccc1)C(=S)OCC(F)(F)F	242317038	YWUBPNGDLGAXPO-UHFFFAOYSA-N	263.284	2.982	0	50	CFAA	
Cc1ccccc1-c1c[nH]nc1C1CCN(CC(=O)O)CC1	77486951	MWTCPFIBOTZBSO-UHFFFAOYSA-N	299.374	2.649	0	50	CFAA	
CN(Cc1ccccc1Cn1cccn1)[C@@H]1CCCC[C@@H]1O	215777007	PMFSHNCWHBSZHJ-MSOLQXFVSA-N	299.418	2.667	0	50	CFAA	
O=C(O)c1cccc(C[C@@H]2CCN(Cc3ccccn3)C2)c1	72174263	RGTCMEZNCIHNAB-HNNXBMFYSA-N	296.370	2.844	0	50	CFAA	
O=C(Cn1ccnc1)N1CCCC[C@@H]1CCc1ccccc1	77440193	VKBKGFWHWASMMP-QGZVFWFLSA-N	297.402	2.897	0	50	CFAA	
CSCCCNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1	91871669	PUURARXTHXXWLE-UHFFFAOYSA-N	293.367	2.699	0	50	CFAA	
Cc1ccc(OCC(N)=O)c(-c2ccccc2N(C)C)c1	96164635	VURXTVMQLGIWAR-UHFFFAOYSA-N	284.359	2.592	0	50	CFAA	
COc1ccc(/C=C/CN2CCC[C@@H]2CCO)cc1	97272411	FLRMSHAAEXFVLP-TXTHVTMNSA-N	261.365	2.555	0	50	CFAA	
CCCn1ncnc1-c1ccc(OC(F)F)cc1	91725866	SGSIWSYIQDRPTA-UHFFFAOYSA-N	253.252	2.957	0	50	CFAA	
COC(=O)c1c(F)cc(F)cc1Br	95630920	GFYBACALZQKFBI-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
COC[C@H]1CCN(CCOc2cccc(OC(C)C)c2)C1	244831544	UFTAPUCYNHNPGE-HNNXBMFYSA-N	293.407	2.821	0	50	CFAA	
CC1(C)[C@H](NC(=O)c2cccc3[nH]ccc23)[C@H]2CCO[C@H]21	245413523	BORSOQCJULDLQY-BPLDGKMQSA-N	284.359	2.711	0	50	CFAA	
CCc1cc(NC(=O)Nc2ccc(F)cc2F)[nH]n1	183341363	WKBSKNTXZKJDCB-UHFFFAOYSA-N	266.251	2.894	0	50	CFAA	
CC(C)(CN1CCCCCC1)NC(=O)C[C@@H]1CC1(F)F	534669355	XSUPDTMTHQSCNL-GFCCVEGCSA-N	288.382	2.803	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)NCCCc2ccco2)C1	534676073	GSQSKBYONIDTNU-HNNXBMFYSA-N	294.395	2.813	0	50	CFAA	
Cc1nc(CN2CCCN(C3CCCCC3)CC2)[nH]c1C	299777531	QNOQJEALXDDNJU-UHFFFAOYSA-N	290.455	2.867	0	50	CFAA	
CCc1cccc(NC(=O)N[C@H](C)c2nncn2CC)c1	299757631	IAMZTPSTRXVVHB-LLVKDONJSA-N	287.367	2.743	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@@H](C)Cc2cnccn2)s1	299787461	OBCIENCUSFQLBE-JTQLQIEISA-N	275.377	2.550	0	50	CFAA	
Cc1sc(C(=O)O)cc1NC(=O)C[C@@H]1CCCCO1	585134554	YWTONWIJASWVIW-VIFPVBQESA-N	283.349	2.652	0	50	CFAA	
CCCCn1ncnc1CCc1ccc2c(c1)OCO2	670451342	YSHMEPVEICKQBD-UHFFFAOYSA-N	273.336	2.592	0	50	CFAA	
Cc1[nH]nc(CNc2ncnc3cccc(C)c23)c1C	1338077838	ILLTUOFFHORKKP-UHFFFAOYSA-N	267.336	2.890	0	50	CFAA	
COCCCOc1ccc(C=O)cc1Br	57614967	XWNPKCOBVRUROB-UHFFFAOYSA-N	273.126	2.677	0	50	CFAA	in-vitro
CCOc1cc(Br)cc(C(=O)OC)c1	65336999	KXRZCRIKLQRDKT-UHFFFAOYSA-N	259.099	2.634	0	50	CFAA	in-vitro
COC(=O)c1cc(NC(=O)OC(C)(C)C)cc(C(=O)O)c1	165601490	CWHIYJICTFINJV-UHFFFAOYSA-N	295.291	2.518	0	50	CFAA	
NC(=O)Nc1ccc(-c2noc(CC3CCCC3)n2)cc1	273765231	REYHRSSZABKJOG-UHFFFAOYSA-N	286.335	2.960	0	50	CFAA	
O=C(c1ccc2n[nH]cc2c1)N1CCCC[C@@H]1c1cc[nH]n1	552844472	XUPYSDIFTCVUJX-OAHLLOKOSA-N	295.346	2.653	0	50	CFAA	
Clc1cccc(N2CCC(N3CCCC3)CC2)n1	192780525	WZNODSDMTAWBHB-UHFFFAOYSA-N	265.788	2.800	0	50	CFAA	
CN1CC[C@@H](C(=O)Nc2cccc(C3CCC3)c2)C1	564650137	QIKZPUNWTVHWJB-CQSZACIVSA-N	258.365	2.844	0	50	CFAA	
Cc1nn(C)c2ncc(/C=C3/C(=O)Nc4ccccc43)cc12	195172212	ATARYPOWVNBHAK-RIYZIHGNSA-N	290.326	2.769	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CCC[C@H]1Cc1cnn(C)c1	657691478	SHAQRQWUDKEQPP-UONOGXRCSA-N	290.436	2.686	0	50	CFAA	
Cn1cccc1C(=O)N[C@H]1C[C@H]1c1ccc(F)cc1F	584906878	LVJAZXXJULCKEK-AAEUAGOBSA-N	276.286	2.589	0	50	CFAA	
Cc1c(C(=O)NCC[C@@H](C)F)ccc2cnc(C3CC3)n12	1615566015	ZZEDHFBULHJMLH-SNVBAGLBSA-N	289.354	2.998	0	50	CFAA	
Cc1c(Cl)ccc(CN[C@H]2COCC[C@@H]2O)c1Cl	1616037337	IQWSZHPXEIYLCZ-RYUDHWBXSA-N	290.190	2.541	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](C1CC1)N(C(C)=O)CC2	1616037569	CTGWCKJLVPIGPY-MRXNPFEDSA-N	275.348	2.560	0	50	CFAA	
C=CC(=O)N[C@H](C)c1ccc(F)c(Br)c1	1335300536	OGDUOASKVBCRNB-SSDOTTSWSA-N	272.117	2.951	0	50	CFAA	
Cc1ncsc1CN(C)Cc1ccsc1C(=O)O	111671037	AZGOECPKWKQCFY-UHFFFAOYSA-N	282.390	2.843	0	50	CFAA	
CCc1nc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cs1	230054906	NDPPNDRMQKYIIU-DRZSPHRISA-N	294.420	2.923	0	50	CFAA	
Cc1cc(NC(=O)N2CCCC[C@H]2C(C)C)nn1C	156585464	IGJMMGZWMRXTLB-LBPRGKRZSA-N	264.373	2.771	0	50	CFAA	
CCCCNC(=O)N1CCN(c2cccc(Cl)c2)CC1	6715072	CXUWFVQLBZJCKJ-UHFFFAOYSA-N	295.814	2.972	0	50	CFAA	
NCc1nnc(NCC[C@@H](c2ccccc2)c2ccco2)o1	1772711601	ZTBCOKQPRMHIMU-ZDUSSCGKSA-N	298.346	2.755	0	50	CFAA	
Oc1cc(F)c(-c2cnc3nccnc3n2)cc1Cl	1772805937	RRDJXOVBKRXAJR-UHFFFAOYSA-N	276.658	2.585	0	50	CFAA	
C[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1	5171609	DGLIEEWVBQVCDU-LBPRGKRZSA-N	283.327	2.949	0	50	CFAA	
CSCC(=O)N[C@H]1CCCN(CC2CCCCC2)C1	11844464	IFINZUWZEGHWHL-AWEZNQCLSA-N	284.469	2.510	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)Cc2ccccc2C)cc1	16578891	WAFZCRCGBXKDNN-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
COc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1OC	19504314	UFZMHOLENIWALI-UHFFFAOYSA-N	269.304	2.829	0	50	CFAA	
Cc1cccc2nc(CN[C@H]3CCCC3(C)C)cc(=O)n12	225570138	HLKHVADLYABKME-AWEZNQCLSA-N	285.391	2.671	0	50	CFAA	
CCOC(=O)c1cc2ccc(Br)nc2[nH]1	35269944	SIACTKRUXDDOQI-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	in-vitro
Cc1nccc(C(=O)N(c2nc3ccccc3o2)C2CC2)n1	905872068	PCHUQSBDXMRJIS-UHFFFAOYSA-N	294.314	2.735	0	50	CFAA	
C[C@@H]1COC[C@@H]1NC[C@@H](O)c1cc(Cl)cc(Cl)c1	925092805	JLRCMRHCVGKFJV-OXHMUOHRSA-N	290.190	2.651	0	50	CFAA	
CC[C@H](C[C@](C)(O)CC)NCc1scnc1C	863983673	LZCILZLPBUGRDT-DGCLKSJQSA-N	256.415	2.871	0	50	CFAA	
C[C@H]([C@H]1CCCO1)N(C=O)Cc1ccc(Cl)cc1	1875324800	BNLINXOMZRKPEF-BXUZGUMPSA-N	267.756	2.866	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CC[C@H](c2nccn2C)C1	888099150	WOOOKXWIHIFNHG-NWDGAFQWSA-N	276.409	2.611	0	50	CFAA	
Cn1cc(CNc2cccc(C(C)(F)F)c2)c(C(=O)O)n1	1771906625	FUCGNSNKUUXIMK-UHFFFAOYSA-N	295.289	2.842	0	50	CFAA	
CCc1ncnc(NCc2sc(C)nc2C)c1F	271187502	NLLYSEOWWSJHIN-UHFFFAOYSA-N	266.345	2.864	0	50	CFAA	
COc1c(Br)cc(F)c(F)c1C=O	214499663	XGCUCAMAGOVMJX-UHFFFAOYSA-N	251.026	2.548	0	50	CFAA	
O=C1CCCCN1C1CCC(N[C@H]2C[C@@H]3C[C@@H]3C2)CC1	2325805053	LVJQBBOFCIHRKT-QCROOJIWSA-N	276.424	2.698	0	50	CFAA	
O=C(O)CCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1	125169	VUMNTRNMHOFCKA-UHFFFAOYSA-N	297.310	2.721	0	50	CFAA	
N[C@H](c1ccccc1)P(=O)(O)[C@H](N)c1ccccc1	186736	GDRKYOFXBSKACL-KBPBESRZSA-N	276.276	2.572	0	50	CFAA	
CCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1	187507	OCWXRCZBUUYDJG-UHFFFAOYSA-N	277.349	2.752	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccccc1	204656	DSIQRWIHYLASFA-UHFFFAOYSA-N	297.280	2.527	0	50	CFAA	
CC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	361800	LTJWGOUGWAHTNP-UHFFFAOYSA-N	289.356	2.998	0	50	CFAA	
Cc1cc(O)c(NC(=S)NC(=O)c2ccco2)cc1C	1181126	NPHZPEXOFAQXIW-UHFFFAOYSA-N	290.344	2.729	0	50	CFAA	
O=C(Nc1ncc2c(n1)CCCC2)c1ccc2c(c1)CCO2	2356150079	KRZKDKFWXYHABF-UHFFFAOYSA-N	295.342	2.543	0	50	CFAA	
CC[C@H](Nc1nc(C)c(C)c(C)n1)c1ccnn1C	2356165088	SQDPJPGGAJWFHE-LBPRGKRZSA-N	259.357	2.699	0	50	CFAA	
CCCCCOc1ccc([C@@H](N)CC(=O)O)cc1	4237690	WLHJDTFLBUDEFU-ZDUSSCGKSA-N	251.326	2.730	0	50	CFAA	
COc1ccc(OC)c(/C=C/c2cccc[n+]2C)c1	4774576	LNYASGKZZRKFSD-BQYQJAHWSA-N	256.325	2.699	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN1[C@@H](C)CCC[C@@H]1C	4867323	NPFMVLLMEBJEBL-HRCADAONSA-N	277.408	2.998	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H](C)NC(=O)c2ccco2)c1	6745021	CIYFBUQOLUUGKM-LBPRGKRZSA-N	286.331	2.653	0	50	CFAA	
CCO[C@H](CNC(=O)[C@H]1CC[C@H](CC)O1)c1ccccc1	225417872	ZRRLCGZJJHTHBL-ARFHVFGLSA-N	291.391	2.838	0	50	CFAA	
CC[C@H](Oc1ccccc1F)C(=O)NC(C)(C)C	8480182	KAASDJWZQHQQHE-NSHDSACASA-N	253.317	2.898	0	50	CFAA	
Fc1ccc(NCCCCNc2ccccn2)nc1	225819209	LNFFXCMQVRYTBG-UHFFFAOYSA-N	260.316	2.920	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	103408535	LGKRHTKXQBSWSV-KCQAQPDRSA-N	279.405	2.603	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1	106232022	DHFNXIWSUCDWRE-IHRRRGAJSA-N	279.405	2.770	0	50	CFAA	
C[C@H]1CCCCN1C1CN(CCOCc2ccccc2)C1	67491380	PDMXBNCITQACAB-INIZCTEOSA-N	288.435	2.762	0	50	CFAA	
CN(C)c1cccc([C@H]2CCCN2C(=O)c2ccon2)c1	117821464	RECVWPDTXFAPAG-OAHLLOKOSA-N	285.347	2.718	0	50	CFAA	
COc1ccc([C@H](O)c2cccc(F)c2)cc1OC	4255902	YCCJFUWUBOQTHK-OAHLLOKOSA-N	262.280	2.925	0	50	CFAA	
O=C(c1cc(C2CC2)n[nH]1)N1CCC[C@H]1c1nccs1	67868501	IHTQTKLCJOZALZ-LBPRGKRZSA-N	288.376	2.721	0	50	CFAA	
O=C(NCc1ccc(-n2ccnc2)cc1)N1CC[C@H]1C1CC1	1364517505	GOKOTOCHQPWJJO-INIZCTEOSA-N	296.374	2.566	0	50	CFAA	
COc1cccc(-c2cccc(CN3CCOCC3)c2)n1	65398661	JWOGPEAFQLNAAS-UHFFFAOYSA-N	284.359	2.589	0	50	CFAA	
CC(C)(COCc1ccccc1)NC(=O)Cc1ccncc1	252484487	FXOQAOBMSJLSCR-UHFFFAOYSA-N	298.386	2.736	0	50	CFAA	
CCc1ncsc1C(=O)N[C@H](C)c1cncc(F)c1	359537617	GWHYAPCQLIYBNR-MRVPVSSYSA-N	279.340	2.731	0	50	CFAA	
O=C(Nc1cc2ccc(O)cc2oc1=O)c1ccccc1	1387872	VYNNYDYTRZLFQK-UHFFFAOYSA-N	281.267	2.751	0	50	CFAA	biogenic
CC(C)c1ccc(C(=O)NCC2=CCCCC2)c(=O)n1C	71730629	VRWXXUHSOZEJFN-UHFFFAOYSA-N	288.391	2.739	0	50	CFAA	
Cc1ncccc1CN[C@@]1(CO)CCCc2ccccc21	366920455	HATFWOHVBFZPMD-GOSISDBHSA-N	282.387	2.704	0	50	CFAA	
O=C([C@H]1CC12CCSCC2)N1CCO[C@@H](C2CCC2)C1	334794468	MICRMKHIAILUAU-ZIAGYGMSSA-N	295.448	2.547	0	50	CFAA	
O=S1(=O)CC[C@H](CCc2ccc3[nH]ccc3c2)C1	77457140	GOIJTOPKKVYAMF-LBPRGKRZSA-N	263.362	2.535	0	50	CFAA	
CC(C)n1nc(O)c2c1NC(=O)C[C@@H]2c1ccc(F)cc1	72115976	XBPHIOCZSMMCRN-LLVKDONJSA-N	289.310	2.783	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)Cc1ccccc1C(=O)O	215066547	XVCOWDJBOCRXAI-AWEZNQCLSA-N	277.364	2.776	0	50	CFAA	
COCCc1noc(CN(C)[C@H]2C=CCCCCC2)n1	284109339	SVPYMPHOXZFDIP-ZDUSSCGKSA-N	279.384	2.579	0	50	CFAA	
Cc1cc(Cn2cc(C[C@H](C)c3ccc(C)o3)nn2)n[nH]1	82146410	UNOBZJFNPHWZKH-JTQLQIEISA-N	285.351	2.606	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S(=O)(=O)N2	229992977	MWROONBPKINMAU-TXFQPVFDSA-N	263.362	2.632	0	50	CFAA	
c1nc([C@@H]2CCOC2)cc(N2CCCCCCC2)n1	426470526	DWXTXXPLDSSYKV-CYBMUJFWSA-N	261.369	2.751	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1	238852633	GRLYGYICNXISAZ-BNOWGMLFSA-N	288.347	2.936	0	50	CFAA	
CC(C)(Oc1ccccc1)c1nc([C@H]2CCOC2)no1	96164962	UJAOKHONAPVICO-NSHDSACASA-N	274.320	2.888	0	50	CFAA	
COc1cccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1	239174245	PPFVZLQIBIEFOA-FQOPFDEGSA-N	257.333	2.926	0	50	CFAA	
CSCCC(=O)N[C@H]1CN(C2CCCC2)C[C@@H]1C1CC1	91364667	HBNJBYRCRSUULK-CABCVRRESA-N	296.480	2.509	0	50	CFAA	
CC(C)c1cc(NC[C@H](CO)Cc2ccsc2)ncn1	95385860	UNJCDEXGAVZCCM-CYBMUJFWSA-N	291.420	2.925	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1CCCC[C@@H]1C(=O)O	97679366	AEXBARWSQLVVLD-RNJOBUHISA-N	267.369	2.667	0	50	CFAA	
CCOc1ncccc1-c1nc(C)nn1CC(F)(F)F	96136347	FHCOUNJHTOXXCT-UHFFFAOYSA-N	286.257	2.610	0	50	CFAA	
O=C(C[C@H]1CCOC1)NCc1ccccc1C(F)(F)F	351520385	RFNFFCXECIGQBB-SNVBAGLBSA-N	287.281	2.748	0	50	CFAA	
CC[C@@H](NC(=O)Cc1cc(C)no1)c1nc(C)c(C)s1	299761255	TVEURCBKRXQWRA-GFCCVEGCSA-N	293.392	2.866	0	50	CFAA	
C1CCN(C2(CN[C@@H]3CCCOC3)CCCC2)CC1	820408722	JMQQDOXEYUBWBX-OAHLLOKOSA-N	266.429	2.554	0	50	CFAA	
COCC1(CNC(=O)[C@H](C)N(C)C2CCCCC2)CCC1	670456706	HSSJQWRVROOEDR-AWEZNQCLSA-N	296.455	2.572	0	50	CFAA	
O=C(O)CCC1CCN(CCc2ccccc2)CC1	50926125	KEQSHPNHTGDMIK-UHFFFAOYSA-N	261.365	2.806	0	50	CFAA	
C1=CC[C@H](CNCc2nncn2CCc2ccccc2)CC1	952869888	OFXLZSVSGKSENY-KRWDZBQOSA-N	296.418	2.967	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1cc2cc(OC)ccc2n1C	952979889	UZSPUUYNJWIKCL-CYBMUJFWSA-N	284.359	2.978	0	50	CFAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1cc[nH]c1	952971789	XYBIFEDKRGBSOD-ZDUSSCGKSA-N	286.331	2.825	0	50	CFAA	
CC[C@@]1(C)CN(C(=O)N[C@H](C)c2ncc(C)s2)CCO1	170604097	YDBAMGZNJWOHGJ-RISCZKNCSA-N	297.424	2.723	0	50	CFAA	
CCOc1ccc(CCC(=O)N[C@@H](C)[C@@H](C)OC)cc1	170604647	JSRSXLIEAWRFQQ-QWHCGFSZSA-N	279.380	2.558	0	50	CFAA	
Cc1nc(C(=O)N[C@H]2CCCN(C)c3ccccc32)c(C)o1	408520414	CSRPTMAIEHLJQE-AWEZNQCLSA-N	299.374	2.993	0	50	CFAA	
Cc1cc([C@@H](C)NC(=O)c2cn(C(C)(C)C)nn2)c(C)o1	190418734	BFTUREWICMVYOX-SNVBAGLBSA-N	290.367	2.734	0	50	CFAA	
O=C(O)C1CCC(C(=O)Nc2cccc3[nH]ccc23)CC1	194388934	DBFSAVIKPNYZDT-UHFFFAOYSA-N	286.331	2.997	0	50	CFAA	
C[C@@H]1COCC[C@H]1c1nc(-c2ccc3c(c2)CCO3)no1	194908114	HSRCCLXDUZTMAW-ZWNOBZJWSA-N	286.331	2.812	0	50	CFAA	
Cc1ncc(COc2cccc(C(=O)N3CCCC3)c2)cn1	664155113	VBMSPFQJMUXDHG-UHFFFAOYSA-N	297.358	2.600	0	50	CFAA	
COC[C@@H](O)CN[C@@H](C)c1cc(Cl)cc(Cl)c1F	685940245	ADHQZZNBARODSS-CBAPKCEASA-N	296.169	2.790	0	50	CFAA	
CC[C@](C)(O)Cc1cn(-c2c(C)cccc2C)nn1	1615571387	KOZCGKDGEGUOET-HNNXBMFYSA-N	259.353	2.588	0	50	CFAA	
O=C(Nc1ccc2nscc2c1)[C@@H]1CCCCO1	1615615556	YQNINGBSOOZGTG-LBPRGKRZSA-N	262.334	2.804	0	50	CFAA	
Cc1ccc(C(N)=O)c(-c2cc(Cl)c(O)cc2F)n1	1245669070	JLEYUHPEFHCFAD-UHFFFAOYSA-N	280.686	2.654	0	50	CFAA	
Cc1nn(-c2ccccc2)c(N)c1Br	2526531	KNUGDEKPCNCMIO-UHFFFAOYSA-N	252.115	2.525	0	50	CFAA	in-vitro
C[C@@H]1NCCC[C@@H]1NC(=O)c1csc2c1CC[C@@H](C)C2	248846245	HWZXDDHBXNQSBI-SUNKGSAMSA-N	292.448	2.743	0	50	CFAA	
COC(=O)CCCNC(=O)c1oc2c(F)cccc2c1C	11844339	SDFDSCJAGCPWJR-UHFFFAOYSA-N	293.294	2.563	0	50	CFAA	
CC(C)C(=O)Nc1ccc(C(=O)Nc2ccncc2)cc1	12381931	ZJCUVCZXEWJUPJ-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
O=C(NCc1cccnc1)c1ccc2ccccc2n1	12937038	CWSCIVZPLVFLFE-UHFFFAOYSA-N	263.300	2.560	0	50	CFAA	
CCCOc1cccc(C(=O)NCCN2CCCCC2)c1	16602264	CJTUKEBDXAXVPQ-UHFFFAOYSA-N	290.407	2.691	0	50	CFAA	
Cc1ccccc1Cn1ccn2nc3c(c2c1=O)CCCC3	169759937	YWAVFNBNOOCUAW-UHFFFAOYSA-N	293.370	2.732	0	50	CFAA	
CCC[C@](C)(CC)C(=O)NC[C@@H]1CCC[C@@H](O)C1	252490096	KIZQIQYBEOUPPL-NFAWXSAZSA-N	255.402	2.870	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C=CCCCC[C@H]1C(=O)O	218906637	KBUBKNUGPFWFJQ-MNOVXSKESA-N	269.341	2.711	0	50	CFAA	
CNC[C@@H](C)CNC(=O)[C@H](C)c1cc2ccccc2o1	237313034	XXBTZDPKXZFCDB-VXGBXAGGSA-N	274.364	2.508	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H](C)Cc1ccccn1	863982656	XXQBSHPKPPEYOP-CQSZACIVSA-N	294.402	2.961	0	50	CFAA	
C[C@H](NC(=O)NCc1cc(C(F)(F)F)on1)C1CCC1	864094049	BMSQORPLGLSLHE-ZETCQYMHSA-N	291.273	2.681	0	50	CFAA	
CCOc1cccc(-c2ccnc(C(=O)N(C)C)c2)c1	864541589	RVYDAXUUURLAAK-UHFFFAOYSA-N	270.332	2.849	0	50	CFAA	
CNCCc1ccc(-c2cnn(C(F)F)c2)cc1	1875292072	VQJGIHBCWWLHAQ-UHFFFAOYSA-N	251.280	2.707	0	50	CFAA	
COc1nscc1[C@H](C)NCc1c(C)noc1C	1875273898	CPMCKHMSCQOCOR-ZETCQYMHSA-N	267.354	2.607	0	50	CFAA	
CCC1CCC(N2CCN(c3ncccn3)CC2)CC1	23280932	WYMVOPBKSKYGJU-UHFFFAOYSA-N	274.412	2.567	0	50	CFAA	
C[C@@H](CC(=O)O)NC(=O)CC12CC3CC(CC(C3)C1)C2	36981537	MOQYAENORIHSMI-HXTFMFRQSA-N	279.380	2.572	0	50	CFAA	
O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@H]1CCC[C@H]1O	408470386	UQVWMZOSANEJCK-YUSALJHKSA-N	283.755	2.699	0	50	CFAA	
c1ccc(N2CCCN([C@@H]3CCSC3)CC2)cc1	670465092	URLNSQBREAGAHF-OAHLLOKOSA-N	262.422	2.704	0	50	CFAA	
COC(=O)c1cc(OC)ccc1-c1ccc(CCN)cc1	2100478155	VZBPSHKVOIQINW-UHFFFAOYSA-N	285.343	2.650	0	50	CFAA	
COC(=O)CSc1nnc(-c2ccccc2Cl)o1	271484	RMZVVWCZWAJXNE-UHFFFAOYSA-N	284.724	2.655	0	50	CFAA	
O=c1c(Cl)c(N2CCCC2)cnn1Cc1ccccc1	272441	QZJFGEPYLYELTK-UHFFFAOYSA-N	289.766	2.545	0	50	CFAA	
O=S(=O)(NNc1ccccc1)c1ccc(Cl)cc1	299053	AKXACQOTBMXZOH-UHFFFAOYSA-N	282.752	2.645	0	50	CFAA	
CC1=NN(C(=O)c2ccccc2)[C@](O)(c2ccc(F)cc2)C1	328025	DJXCWGZLVDRKSZ-QGZVFWFLSA-N	298.317	2.893	0	50	CFAA	
CCCC(=O)N1CC2(C)CN(C(=O)CCC)CC(C)(C1)C2	620166	XUEKNUSKNUWONL-UHFFFAOYSA-N	294.439	2.674	0	50	CFAA	
CCOC(=O)C(=CNc1ccc(C)c(C)c1)C(=O)OCC	2950239	KMLNYEYOIPYKHX-UHFFFAOYSA-N	291.347	2.725	0	50	CFAA	
CCCCOCCCNC(=O)c1c(OC)cccc1OC	2992146	KQJYDZYSJKZXSO-UHFFFAOYSA-N	295.379	2.640	0	50	CFAA	
C[C@@H](Nc1ncnc2oncc12)[C@@H]1C[C@H]2CC[C@H]1C2	225502995	ZXIBNOUNESLHKJ-RCWTZXSCSA-N	258.325	2.854	0	50	CFAA	
N#CN(Cc1noc(C2CC2)n1)c1ccc(F)cc1	225643703	GWWRZEMASKAWTH-UHFFFAOYSA-N	258.256	2.574	0	50	CFAA	
CC(C)CC[C@H](C)NC(=O)N1C[C@@H]2CCCN2C[C@H]1C	247210507	LYLHIANYVMSYEX-ZNMIVQPWSA-N	281.444	2.689	0	50	CFAA	
Cc1noc(-c2cccc(NC(=O)C3CCC3)c2)n1	20207737	YSJCYLUALUVQCJ-UHFFFAOYSA-N	257.293	2.784	0	50	CFAA	
CCCN1C[C@@H](c2nc(Cc3ccccc3)n[nH]2)CCC1=O	65504167	HYQBSSHFBVIFJG-AWEZNQCLSA-N	298.390	2.512	0	50	CFAA	
c1ccc2c(c1)CC[C@]21C[C@@H]1c1nc(Cn2cccn2)no1	329605419	ZIDDZOGXUANIRU-PBHICJAKSA-N	292.342	2.686	0	50	CFAA	
CCCCOc1ccccc1OCCCN1CCOCC1	20653324	JHTWLDDPYXIKBJ-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
O=C1C[C@H](/C=C/c2ccco2)c2c(nc3ccccn23)CN1	65404397	ORMKTHLAUWZHIL-SYTKJHMZSA-N	293.326	2.744	0	50	CFAA	
COc1cccc(CCNc2nc(N)c3ccccc3n2)c1	41146470	YNXIUGOZHWITDT-UHFFFAOYSA-N	294.358	2.875	0	50	CFAA	biogenic
O=C(Nc1cccnc1)c1ccc(Oc2ncccn2)cc1	67447854	YWTFBZXOLBQBSU-UHFFFAOYSA-N	292.298	2.916	0	50	CFAA	
NC(=O)/C=C/c1ccccc1OCc1ccccc1	309654022	IACOFQWBZZVYQM-ZHACJKMWSA-N	253.301	2.764	0	50	CFAA	
CCc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)n[nH]1	439992626	WCGNLFTVJBVLON-UHFFFAOYSA-N	299.286	2.669	0	50	CFAA	
CS(=O)(=O)Oc1ccc(OCc2ccccc2)cc1	71772731	PJROBAIMKBYIAT-UHFFFAOYSA-N	278.329	2.604	0	50	CFAA	
O=Cc1cnc2c(Br)cc(Cl)cn12	38537238	UWNHIZLIAMHTGU-UHFFFAOYSA-N	259.490	2.563	0	50	CFAA	in-vitro
CCc1ncc(CN2CCC[C@@]3(CCCO3)CC2)cn1	216093176	VQKORNHTNASSLR-MRXNPFEDSA-N	275.396	2.574	0	50	CFAA	
C[C@@H]1OCC[C@@]1(C)NC(=O)Nc1cccc(C2CC2)n1	333659465	LWYXGLLKNBMGAV-ZUZCIYMTSA-N	275.352	2.648	0	50	CFAA	
Cc1ccc(CNC(=O)[C@H]2CCC[C@H](O)C2)c2cccnc12	219575332	GDRDAMZHMHMYPL-ZFWWWQNUSA-N	298.386	2.711	0	50	CFAA	
Cc1csc(NC(=O)CC(=O)c2ccccc2)n1	71772816	GNQNXTFERLXASV-UHFFFAOYSA-N	260.318	2.663	0	50	CFAA	
Cc1c(NC(=O)[C@@H]2C[C@H]2C(=O)O)sc2c1CCCC2	262470033	ZQEMSGDSAYWTAU-NXEZZACHSA-N	279.361	2.595	0	50	CFAA	
Cc1cc(C)n(-c2cccc(-c3cncc(C(=O)O)n3)c2)n1	215761075	NFYWYGPCNXLSSO-UHFFFAOYSA-N	294.314	2.644	0	50	CFAA	
O=C(c1cc(C(F)F)[nH]n1)N1CCCCCCC1	426383152	SFQXMAXGRKAGGM-UHFFFAOYSA-N	257.284	2.754	0	50	CFAA	
C[C@@H](c1ccc(-c2cnc3ncnn3c2)cc1)N1CCCC1	426412778	SCORDHYUWXVEAG-ZDUSSCGKSA-N	293.374	2.948	0	50	CFAA	
Cc1cnc(C(=O)Nc2ccc3scnc3c2)cn1	195092396	YPNBFLRXGWYQQA-UHFFFAOYSA-N	270.317	2.647	0	50	CFAA	
C[C@H]1c2cccn2CCN1Cc1ccc2cn[nH]c2c1	179564654	KJLRQSRRVTXTNY-LBPRGKRZSA-N	266.348	2.941	0	50	CFAA	
O=C1[C@@H]2[C@H](C(=O)[C@H]3[C@H]1[C@H]1C=C[C@H]3C13CC3)[C@H]1C=C[C@H]2C12CC2	239308783	GYWMLOSJTJRYQU-PYBDPKJDSA-N	292.378	2.795	0	50	CFAA	
CC[C@H](c1nc(-c2ccc3nc[nH]c3c2)no1)n1cccn1	96133825	YTAHOTRMYYUVMS-CYBMUJFWSA-N	294.318	2.809	0	50	CFAA	
CN(CC1CCOCC1)[C@@H](C(=O)O)c1ccc(Cl)cc1	95385523	FVJUWRVXNLGFHP-CQSZACIVSA-N	297.782	2.824	0	50	CFAA	
Cc1nc2ccc(-c3nc([C@@H]4CCOC4)no3)cc2nc1C	96164269	QEOKIKRABBWCGO-GFCCVEGCSA-N	296.330	2.801	0	50	CFAA	
COc1ccc2[nH]c(-c3nc([C@@H]4CCOC4)no3)cc2c1	96151025	UTFWNBDTIFHWKG-SECBINFHSA-N	285.303	2.730	0	50	CFAA	
Cc1nn(C)c2nc(N(C)[C@H](C)c3ccon3)sc12	95508237	XWWBMARRCXHLPN-MRVPVSSYSA-N	277.353	2.524	0	50	CFAA	
CCO[C@H](C)CN(C)Cc1cc(=O)c2cc(C)ccc2[nH]1	91350489	WSFPALHCQNIBDS-CYBMUJFWSA-N	288.391	2.693	0	50	CFAA	
O[C@H]1C[C@@H](c2cc(NCCCCc3ccccn3)ncn2)C1	244708026	KMEYVWCDEPEEID-OTVXOJSOSA-N	298.390	2.545	0	50	CFAA	
C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1C(=O)[C@H]1CCCO1	247459748	QXNGAVBQPRSYOG-BFJAYTPKSA-N	273.376	2.959	0	50	CFAA	
C[C@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c2ccccc21	253600363	LSSLTWSJYGQDES-FMVNMVDZSA-N	257.333	2.704	0	50	CFAA	
CC[C@@H](NCc1nnc2n1CCCC2)c1ccccc1F	183864921	JDEKRMVHBIJYSH-CQSZACIVSA-N	288.370	2.994	0	50	CFAA	
COCCN1C[C@@H](Cc2cc(C)ccc2Cl)CC1=O	252478206	AFLJMBVONLWWNZ-LBPRGKRZSA-N	281.783	2.686	0	50	CFAA	
c1ccc2c(c1)OCC[C@H]2Cc1nnc([C@@H]2CCOC2)o1	299745110	WGEFAQLUYVHJTM-NWDGAFQWSA-N	286.331	2.682	0	50	CFAA	
COCCN(CC1CC1)C(=O)Nc1ccc(C)c(OC)c1	299800311	VKTCZUJRYHVBHM-UHFFFAOYSA-N	292.379	2.894	0	50	CFAA	
CC[C@H](c1ncnn1Cc1ccc(OC)cc1)N(C)CC	670446605	WKYMSEMEJGWCNF-OAHLLOKOSA-N	288.395	2.738	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12	1363945747	NTZWYKVNKIRRHH-CAHLUQPWSA-N	284.241	2.571	0	50	CFAA	
CO[C@@H](C)C(=O)N(C)CCCOc1ccccc1Cl	952971084	HEVKFCVZZIJVNG-NSHDSACASA-N	285.771	2.602	0	50	CFAA	
CCOc1ccc(NC(=O)C(F)F)c(F)c1OCC	408514874	AYFJYSWVJBKUMB-UHFFFAOYSA-N	277.242	2.827	0	50	CFAA	
Cc1csc2c(N3CC[C@@H](N4CCCC4)C3)ncnc12	189978876	XZATXOHPURNLRY-GFCCVEGCSA-N	288.420	2.674	0	50	CFAA	
O=C(NCc1ccc(Oc2ccccc2)cn1)[C@H]1CCCO1	585129940	CJIYQJHSUPXNLM-MRXNPFEDSA-N	298.342	2.669	0	50	CFAA	
OCCN[C@H](Cc1c(F)cccc1Cl)c1ccco1	1616037268	HXUZSROKBWHPGK-CYBMUJFWSA-N	283.730	2.938	0	50	CFAA	
CC(C)Sc1nnc(NC(=O)c2cncc(F)c2)s1	1506396579	KXKYIUOWXJBIBK-UHFFFAOYSA-N	298.368	2.825	0	50	CFAA	
Cn1cncc1CN(Cc1ccccn1)Cc1ccco1	1529158801	MKQASRWJSDWKAG-UHFFFAOYSA-N	282.347	2.611	0	50	CFAA	
Oc1ccnc(C=Cc2ccc(OC(F)F)cc2)n1	1857532158	LQMAFMYEPSNESX-UHFFFAOYSA-N	264.231	2.954	0	50	CFAA	
O=C(Cc1ccc(F)cc1Cl)NC[C@@H]1CC1(F)F	1857683057	AHOONOCVXXBPIK-QMMMGPOBSA-N	277.673	2.793	0	50	CFAA	
CNC(=O)[C@H](C)n1ccnc1-c1ccc(Cl)s1	1875243652	QQHUMLNILVQAOF-ZETCQYMHSA-N	269.757	2.572	0	50	CFAA	
Fc1ccc(-c2ccc(N3CCOCC3)cc2)cn1	222981653	BCNADMXXDYKEOJ-UHFFFAOYSA-N	258.296	2.724	0	50	CFAA	
CC(C)(C)OC(=O)n1ncc2c(Br)ccnc21	230834570	OVKLQGNUAJSUNP-UHFFFAOYSA-N	298.140	2.977	0	50	CFAA	
Cc1nc(N[C@H](CO)C(C)C)ccc1Br	232698991	SQYRCSDNEUVPAV-SNVBAGLBSA-N	273.174	2.581	0	50	CFAA	
C[C@@H](NC1CCN(C)CC1)c1cccc(Br)n1	863983592	IOOBLBVOVPCNKD-SNVBAGLBSA-N	298.228	2.589	0	50	CFAA	
Cc1ccc(C)c(C(=O)CSc2nc(C)n[nH]2)c1	5730435	SZRODTTZVPYVCH-UHFFFAOYSA-N	261.350	2.705	0	50	CFAA	
Nc1c(Br)cc2nc[nH]c2c1Br	12649709	WLJIUYGZXSEATI-UHFFFAOYSA-N	290.946	2.670	0	50	CFAA	
C[C@H](C(=O)O)N(C)C(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl	262250995	ZIMCLVPMNCMLFK-VGMNWLOBSA-N	299.729	2.514	0	50	CFAA	
COc1ccc(NC(=O)Cc2cccc(C)c2)c(OC)n1	588369875	NSFGGGCQIDCQQQ-UHFFFAOYSA-N	286.331	2.588	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2ccc(F)c(C(F)F)c2)C1	911734581	CPJADFLTLZOAIR-JTQLQIEISA-N	286.297	2.587	0	50	CFAA	
CNC(=O)c1ccc(NCCOCC2CCC2)cc1Cl	864095822	FNWYLJKFHPMRAD-UHFFFAOYSA-N	296.798	2.928	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3CN(C)C[C@@H](C)O3)n2)cc1F	874434707	AQKUJKMRXDAMHF-MFKMUULPSA-N	291.326	2.576	0	50	CFAA	
C[C@H](N=c1[nH]c2ccccc2o1)c1cc2n(n1)CCCC2	1875287194	XXMWDKBRNREGMO-NSHDSACASA-N	282.347	2.956	0	50	CFAA	
C[C@H]1CN(C(=O)/C=C/c2ccccc2Cl)CC[C@@H]1CN	1875276614	INEWZPHWKRZEIP-XFUXEANSSA-N	292.810	2.797	0	50	CFAA	
C[C@@H](C(=O)O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(F)c1	1875286042	CSNDCMIQYXOFFH-PELKAZGASA-N	299.729	2.804	0	50	CFAA	
FC(F)(F)n1cc(-c2cnc(C3CCOCC3)nc2)cn1	1875291872	OFMFLXITAVRQOU-UHFFFAOYSA-N	298.268	2.710	0	50	CFAA	
CC(C)Oc1cccc(N[C@H](C)C2(S(C)(=O)=O)CC2)c1	1875275674	SVTUCNTUKMRQCJ-GFCCVEGCSA-N	297.420	2.851	0	50	CFAA	
Cc1cccc(C)c1CN(C=O)[C@@H](C)Cc1cnccn1	1875326040	YNJWBYSNQFCDEO-HNNXBMFYSA-N	283.375	2.683	0	50	CFAA	
Cc1ccc(Cn2cc([C@@H]3CCC[C@H](N)C3)nn2)c(C)c1	1875305610	GDRJGOZMTFUEQF-ZBFHGGJFSA-N	284.407	2.928	0	50	CFAA	
Fc1ccc(Cl)c(CN2CCO[C@H]([C@H]3CCCO3)C2)c1	249418091	ZYYRNWLDZGRIMC-CABCVRRESA-N	299.773	2.859	0	50	CFAA	
O=C(C[C@@H]1CCC2(CCC2)O1)Nc1ccc2n[nH]cc2c1	887951899	QWSLHOOIKJVBGU-ZDUSSCGKSA-N	285.347	2.993	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2cc(F)ccc2F)C1	23280561	BVLCSNHCVKRLAX-LLVKDONJSA-N	283.318	2.740	0	50	CFAA	
CC[C@]1(C)CCCN(CC(=O)Nc2nccs2)C1	173778662	NFRCZEPSLVOQEP-CYBMUJFWSA-N	267.398	2.594	0	50	CFAA	
CCc1csc(CN[C@@H](C)CC(C)(C)OC)n1	67947830	RRCVWOXFFXVCAA-JTQLQIEISA-N	256.415	2.999	0	50	CFAA	
CCCC[C@](C)(CO)NCc1ccnc2[nH]ccc12	2325754828	VZYMLGRROFGJHI-OAHLLOKOSA-N	261.369	2.594	0	50	CFAA	
O[C@@H](CSc1cnn[nH]1)c1cccc2ccccc12	1472996037	JYBDCDFPUPAEOA-ZDUSSCGKSA-N	271.345	2.784	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1ccccc1	60207	NOMUELNZAGGIDL-UHFFFAOYSA-N	255.273	2.726	0	50	CFAA	
COC(=O)c1ccc(CSc2nnc(C)s2)cc1	81671	IJCRIPJXXKVIQV-UHFFFAOYSA-N	280.374	2.925	0	50	CFAA	
NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	441907	NWOSJQPIVODHJY-UHFFFAOYSA-N	288.734	2.620	0	50	CFAA	
Cc1ccc([C@@]2(C)N(O)[C@H](C)C(c3ccccc3)=[N+]2[O-])o1	442910	MYDWXFODLRZOJP-WBMJQRKESA-N	286.331	2.854	0	50	CFAA	
CCCOC(=O)c1cccc(NC(=O)OCC)c1	1771330	IZBUYLCQCBOYSA-UHFFFAOYSA-N	251.282	2.822	0	50	CFAA	
CCc1ccc(OCCNC(=O)c2ccco2)cc1	3465317	AZMKVMKZXAEWBD-UHFFFAOYSA-N	259.305	2.651	0	50	CFAA	
CC(=O)Nc1ccc2[nH]c(-c3cccn3C)nc2c1	4567475	FYMYGSOTHRJTBZ-UHFFFAOYSA-N	254.293	2.527	0	50	CFAA	
Cc1cc(O[C@@H](C)C(=O)NC[C@H]2CCCO2)ccc1Cl	4870025	NNWHLJFKQXINDP-WCQYABFASA-N	297.782	2.711	0	50	CFAA	
O=C(NCc1ccc(F)cc1)c1nc(-c2ccccc2)no1	6744070	XMSZYBVYEICABQ-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
CC[C@H](C(=O)N1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1)c1ccccc1	225236327	WVXSTOQPDNJTMR-MZBWOGCUSA-N	285.387	2.816	0	50	CFAA	
O=c1cccc(Cl)n1Cc1noc(-c2cccs2)n1	225471153	QPJYLYLKRHJXCX-UHFFFAOYSA-N	293.735	2.662	0	50	CFAA	
O=C(CCn1ccnn1)Nc1ccccc1NC1CCCC1	225448365	LOCNQEUCICCTHQ-UHFFFAOYSA-N	299.378	2.661	0	50	CFAA	
C[C@H](c1ccc(Br)cc1)N1CC[C@@H](C(=O)O)C1	226444262	JQBINRDEWLEBLD-MWLCHTKSSA-N	298.180	2.917	0	50	CFAA	
Fc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2)cc1	100622314	HHBAICIZDABMCI-HNNXBMFYSA-N	293.305	2.868	0	50	CFAA	
Cc1nccn1[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccco2)C1	247965771	QKMYYTBTTCQNGD-RBSFLKMASA-N	299.374	2.752	0	50	CFAA	
CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@H]1CCc2ccccc21	248116699	IWAAEBDXSPBRLY-KSZLIROESA-N	298.430	2.802	0	50	CFAA	
Cc1nc(NC(=O)[C@H](C)N2CCC(C)CC2)sc1C	10290994	YZVYHNVVPFVMCZ-NSHDSACASA-N	281.425	2.819	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCc2ccc(C#N)cc2)n1	69749342	WBLAOOHQOCVSGR-CYBMUJFWSA-N	268.364	2.550	0	50	CFAA	
COc1ccc(-c2nc(C)nn2-c2ccccc2)c(O)c1	63871951	LEFCOKIQGYIZHP-UHFFFAOYSA-N	281.315	2.957	0	50	CFAA	
CC(=O)OC[C@@]12CO[C@H](C)[C@@H](C(C)=C[C@H]1C)[C@H]2C	4023971	WECLYRGZNUYEJJ-FPVZYODXSA-N	252.354	2.803	0	50	CFAA	biogenic
CCc1ccc(S(=O)(=O)n2cc(C)nc2CC)cc1	32942993	AEDVABAMGRTULV-UHFFFAOYSA-N	278.377	2.553	0	50	CFAA	
CC[C@H](Cn1ccnc1)n1cnc2cccc(C)c2c1=O	32590380	KIVQGAXFPSBJKI-CYBMUJFWSA-N	282.347	2.553	0	50	CFAA	
Cc1noc([C@H]2CCCCN2Cc2cscn2)n1	215056348	SEGNENHZVNJHSX-LLVKDONJSA-N	264.354	2.562	0	50	CFAA	
CC(C)n1ccc(C(=O)Nc2cnn([C@H](C)C3CC3)c2)n1	490970291	NYOCBGQFJUEOLG-LLVKDONJSA-N	287.367	2.884	0	50	CFAA	
Cc1ccc(C(=O)N(C)c2nc3ccccc3n2C)o1	120572166	PUBFJBGOINPYFX-UHFFFAOYSA-N	269.304	2.751	0	50	CFAA	
Cn1cc(C(=O)N2CCOC[C@H]2C2CCC2)c2ccccc21	335511992	ILLFVRFQQUBRGZ-KRWDZBQOSA-N	298.386	2.819	0	50	CFAA	
CC(C)N(CCO)C(=O)Nc1cc(Cl)ccc1N(C)C	130598717	MOPUBBLTNRZUTI-UHFFFAOYSA-N	299.802	2.641	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1F	136304970	YNTQHSWEUHEYAS-DUBDDPSESA-N	291.322	2.820	0	50	CFAA	
CN(C)c1ccc(N(C)C(=O)c2c(O)cccc2F)cc1	225403725	DMEFITTWJZBQDD-UHFFFAOYSA-N	288.322	2.874	0	50	CFAA	
CC(=O)Nc1ccc(CNCc2noc3c2CCCC3)cc1	288531747	VSICJXCUPNNFSN-UHFFFAOYSA-N	299.374	2.802	0	50	CFAA	
OCc1nc(-c2ccccc2C(F)(F)F)ns1	328600150	WAORSBGOLHKCBR-UHFFFAOYSA-N	260.240	2.716	0	50	CFAA	
OC[C@H](Nc1cncc(Br)c1)c1ccccc1	134778367	XSDKZHAOTWDLQC-ZDUSSCGKSA-N	293.164	2.990	0	50	CFAA	
O=C1OCCN1Cc1ccc(C(F)(F)F)c(F)c1	95507138	RSJBRPNQJXVDQC-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
CCCCNC[C@H]1COc2c(C)cc(C)cc2C1=O	96026804	TVNYZCYJKGKFEQ-ZDUSSCGKSA-N	261.365	2.884	0	50	CFAA	
CCCc1nc(C(=O)N2CC(c3ccccn3)C2)cs1	91770486	PEKXEVLETCEGIE-UHFFFAOYSA-N	287.388	2.730	0	50	CFAA	
O=C(NCC[C@@H]1CC1(F)F)N[C@@H]1C[C@@]1(F)c1ccccc1	621464664	FLOWRCHGGDIHPP-YRGRVCCFSA-N	298.308	2.968	0	50	CFAA	
C[C@@H]1[C@@H](N2C(=O)c3ccccc3[C@H]2O)CCC[C@H]1C	245253588	IOPUUDZLANMLQA-FDRIWYBQSA-N	259.349	2.958	0	50	CFAA	
O=C(NNc1ccnc(F)c1)c1cccc(Cl)c1	182477960	VDNQFODGDAEIRH-UHFFFAOYSA-N	265.675	2.631	0	50	CFAA	
Cc1ccc(OC2CCN(Cc3nonc3C)CC2)cc1	265342347	PYHXMFSXXMGSFI-UHFFFAOYSA-N	287.363	2.730	0	50	CFAA	
CCN(Cc1ccoc1)C(=O)c1ccc2c(c1)CCNCC2	629600533	YKIFSXJTIZIHEE-UHFFFAOYSA-N	298.386	2.630	0	50	CFAA	
C1CCCN(CCCCN[C@H]2CCSC2)CC1	820385511	LRVZPZHWBWOHPE-AWEZNQCLSA-N	256.459	2.738	0	50	CFAA	
CC(=O)c1ccc(NC[C@H](C(C)C)N2CCCC2)nc1	663381056	YPGLUIOMCCJTDN-OAHLLOKOSA-N	275.396	2.817	0	50	CFAA	
Cc1cncc(-c2nc(C)nn2CC(F)(F)F)c1	670469969	VUTMOZMUBZDVBI-UHFFFAOYSA-N	256.231	2.519	0	50	CFAA	
Nc1ccc(C(=O)Nc2cccc3c2CCCC3)nc1	132838008	RWUGMPYRZVDKCY-UHFFFAOYSA-N	267.332	2.795	0	50	CFAA	
O=Cc1cc(Br)ccc1N1CCCC1	77032247	JARYZLUYHJBEER-UHFFFAOYSA-N	254.127	2.862	0	50	CFAA	in-vitro
CN1CC[C@@H]2[C@@H](CCCN2c2ccnc(C(C)(C)C)n2)C1	222119986	PAPBWLBFFVLBHD-UONOGXRCSA-N	288.439	2.695	0	50	CFAA	
C[C@H](NC(=O)CCSc1ccccn1)c1cncs1	170605888	LKNOFRNVMDBRDY-JTQLQIEISA-N	293.417	2.898	0	50	CFAA	
O=C(NCc1ccsc1)NC1Cc2ccccc2C1	186493597	NXKNIYBIRJPGFG-UHFFFAOYSA-N	272.373	2.715	0	50	CFAA	
CC(C)[C@@H]1C[C@H](CNCc2ccc(C(=O)O)cc2)CCO1	170090907	QRKPZWWMEJHJNF-ZBFHGGJFSA-N	291.391	2.926	0	50	CFAA	
O=C(O)c1cccc(Cn2cccc(C(F)(F)F)c2=O)c1	562881817	QMIIFWIHEGQDLX-UHFFFAOYSA-N	297.232	2.614	0	50	CFAA	
CC[C@H]1CCCCCN1C(=O)NCCc1nnc(C)s1	579783764	DDACPMDHUZWAHL-LBPRGKRZSA-N	296.440	2.753	0	50	CFAA	
Cc1noc([C@@H]2CCN(CCOc3ccccc3C)C2)n1	583619778	GCIUZFDEZHEGTF-CQSZACIVSA-N	287.363	2.555	0	50	CFAA	
CC(C)c1nsc(CN2CCCC[C@@H]2C[C@@H](C)O)n1	585136325	AOQWHBXNEMAARM-VXGBXAGGSA-N	283.441	2.787	0	50	CFAA	
C[C@H]1CN(C(=O)CCCC2CC2)Cc2cncnc21	1616038790	PXUBUYYIRVJONZ-NSHDSACASA-N	259.353	2.503	0	50	CFAA	
CC(C)(CNC(=O)[C@H]1CCC[C@@H](C(F)(F)F)C1)C(=O)O	130658238	UEWWUXATXBBOEG-DTWKUNHWSA-N	295.301	2.582	0	50	CFAA	
C[C@H](Cc1ccsc1)N[C@H]1CCCC[C@H]1CO	110687913	BJTPNQCWZRTZIG-XBFCOCLRSA-N	253.411	2.820	0	50	CFAA	
OC[C@@H]1CCCC[C@H]1N[C@@H]1CCOc2ccccc21	223858556	OYXYHSTZPNAVOP-NWANDNLSSA-N	261.365	2.651	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@H]2C[C@@H](C)CCN2C1=O	225455482	HVTBEHSYMAFVBN-GXFFZTMASA-N	258.321	2.562	0	50	CFAA	
CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12	302263	RZPLGRPRZULKCF-UHFFFAOYSA-N	296.706	2.561	0	50	CFAA	
O=C(O)[C@H]1CN(CC2CCC2)C[C@@H]1c1ccc(F)cc1	216274775	SPKNNVPVQHPOSE-CABCVRRESA-N	277.339	2.726	0	50	CFAA	
Cc1ccc(C2=N/C(=C\c3ccco3)C(=O)O2)cc1	4588674	KCPVHLHIJYIZNN-LCYFTJDESA-N	253.257	2.933	0	50	CFAA	
C[C@@H](Nc1ccc(C(F)(F)F)cn1)c1cn[nH]c1	235248670	ZGSFQEXGOSRROP-SSDOTTSWSA-N	256.231	2.997	0	50	CFAA	
CC(C)NC(=O)CS[C@H]1CCc2ccccc2N=C1O	12322077	YXGPKBDTXGMWGC-ZDUSSCGKSA-N	292.404	2.847	0	50	CFAA	
O=C1C[C@H](NCc2ccoc2)CN1CCCc1ccccc1	12430603	XHCUIYCSWVCADP-KRWDZBQOSA-N	298.386	2.603	0	50	CFAA	
CC(C)c1cn[nH]c1[C@@H]1CCCN(C2CCOCC2)C1	15007271	GRCPYWJBEBTIHH-CYBMUJFWSA-N	277.412	2.892	0	50	CFAA	
CO[C@H]1COC[C@H]1n1ccnc1-c1ccc2ccccc2n1	1857695362	GNQMTUSZURUWKN-CVEARBPZSA-N	295.342	2.685	0	50	CFAA	
Cc1cccc2nc(CNc3ncc(Cl)cn3)cn12	301482223	FLCYIJLBKYSGCE-UHFFFAOYSA-N	273.727	2.698	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1C	236003153	SWZUBTUESHPKPT-NZBPQXDJSA-N	285.343	2.765	0	50	CFAA	
CCc1nc(C(C)C)ccc1C(=O)NCCC1(CO)CC1	456408031	RFYKQQGLWGWMBH-UHFFFAOYSA-N	290.407	2.660	0	50	CFAA	
CCOc1ccc(CNC(=O)Cc2cscn2)cc1F	668369504	ZHLWSFBUGNDUEV-UHFFFAOYSA-N	294.351	2.540	0	50	CFAA	
CN(CCc1ccccc1)[C@H]1CCCN(Cc2ccon2)C1	19229331	JNZUVHJWKMZQOP-SFHVURJKSA-N	299.418	2.814	0	50	CFAA	
COC(=O)c1cc(-c2ccc(Cl)cc2F)on1	260460970	ZXJUYLDBIJXFFW-UHFFFAOYSA-N	255.632	2.921	0	50	CFAA	
Cc1ccc([C@H](C)N[C@@H]2Cc3ccccc3[C@H]2N)c(C)n1	902435458	BNLIPJVYMXGUTG-MORSLUCNSA-N	281.403	2.974	0	50	CFAA	
Cc1conc1COc1ccc([C@H]2CCCN2)cc1	905615639	KHMFFEVVWCNSJS-CQSZACIVSA-N	258.321	2.987	0	50	CFAA	
Cc1cc(C)cc(C[C@H](C)NC(=O)[C@H](C)c2cnccn2)c1	863948111	HXRDZELRIVTWRB-LSDHHAIUSA-N	297.402	2.944	0	50	CFAA	
OCc1ccc(CCN=c2[nH]c3cc(F)ccc3o2)cc1	1875256857	WNMQMOBPXYHPGV-UHFFFAOYSA-N	286.306	2.536	0	50	CFAA	
CC(C)(F)c1cc(NS(=O)(=O)c2ccsc2)no1	1875280103	UPIPLSXJPPQQCD-UHFFFAOYSA-N	290.341	2.742	0	50	CFAA	
NC(=O)c1cccc(-c2cccc3nnsc23)c1F	1875358670	DZGCOZISNJYJQX-UHFFFAOYSA-N	273.292	2.596	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc3[nH]c(C(N)=O)cc3c2)cc1	1875328553	XYCAPUXHDDXJNE-UHFFFAOYSA-N	293.370	2.995	0	50	CFAA	
Cc1noc(C)c1C(C)(C)NCc1cnn(C)c1C1CC1	894436775	KOTTWCVYRDNVHB-UHFFFAOYSA-N	288.395	2.927	0	50	CFAA	
CC(=O)N1CCN(C2CCC(C(C)(C)C)CC2)CC1	23282585	ASDFPSDHGHRFIM-UHFFFAOYSA-N	266.429	2.755	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC[C@H](c2nc(C)c(C)s2)C1	262338528	FXKHHKLFMXRROQ-NWDGAFQWSA-N	282.409	2.803	0	50	CFAA	
Fc1ccccc1CN1CCC[C@H](N2CCCC2)C1	39358094	UQFPVEOCAVEVGE-HNNXBMFYSA-N	262.372	2.886	0	50	CFAA	
O=C([C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1CC[C@H](O)[C@H](F)C1	890688565	SCSYPFRCZOBKFT-AHDPXTMNSA-N	283.387	2.524	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1	272845	IHMUJQKXSXXRSK-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	biogenic
CC1(C)Cc2ccc(-c3cnn4cccnc34)cc2[C@@H]1N	2325758938	RRHJZZNSLUDOJQ-HNNXBMFYSA-N	278.359	2.978	0	50	CFAA	
COC1=C(Cc2ccccc2)C(=O)O[C@H]2C=CC=C[C@@H]12	245028	UYNKEULYIVASCJ-HIFRSBDPSA-N	268.312	2.797	0	50	CFAA	
C[C@@H](CNC[C@@H]1CCCO1)COc1ccccc1F	312227	OGHRAOHFMRHTKI-STQMWFEESA-N	267.344	2.609	0	50	CFAA	
O=C(Nc1cc(Cl)ccc1O)c1noc2c1CCC2	426288	WUOPUOJVNJIUCT-UHFFFAOYSA-N	278.695	2.775	0	50	CFAA	
O=C(NCc1ccccn1)c1ccc(Br)s1	1055792	LKWFXGHZCLYSJJ-UHFFFAOYSA-N	297.177	2.836	0	50	CFAA	
COc1cccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)c1	1461160	YAAAVSRMVLPOIL-LBPRGKRZSA-N	297.310	2.898	0	50	CFAA	
Cc1cccc(C)c1NC(=O)C(=O)NCc1ccccc1	2994246	BGXDKMWQUKTITO-UHFFFAOYSA-N	282.343	2.558	0	50	CFAA	
CCc1c(NC(=O)COc2cccc(Cl)c2)n[nH]c1C	2356149723	SQKUXQBMSHIKGQ-UHFFFAOYSA-N	293.754	2.951	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)Nc1nc(C)ns1	55099985	YPUQMIJMFPDVFE-SNVBAGLBSA-N	291.380	2.647	0	50	CFAA	
CCN(CCn1cccn1)C(=O)c1ccc(Cl)s1	67850984	YXOAIFHSDLULDN-UHFFFAOYSA-N	283.784	2.760	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cnn(C(C)C)c2)s1	66412108	ZUBRSSXFFILEMO-UHFFFAOYSA-N	264.354	2.790	0	50	CFAA	
CC[C@H]1CN(C(=O)c2ccc(C)cc2C)CC[C@@]1(C)O	67974472	GMZVNVMPOICXJV-WMLDXEAASA-N	275.392	2.927	0	50	CFAA	
CC(C)Cc1cc(-c2nccn2Cc2cccnc2)n[nH]1	67790807	NZJQCUHEXRQZJO-UHFFFAOYSA-N	281.363	2.915	0	50	CFAA	
CC[C@H](O)c1oc(C)cc(=O)c1OCc1ccccc1	60049523	PXHZIVSFZDFMBI-ZDUSSCGKSA-N	274.316	2.971	0	50	CFAA	
C[C@H]1CCCCN1C1CN(C2Cc3ccccc3C2)C1	65526324	HZWFADICECYKQZ-AWEZNQCLSA-N	270.420	2.712	0	50	CFAA	
CCSCCN1CCC=C([C@H]2CCCCN2C(C)=O)C1	65456942	KTYRCCVFTMRDOY-MRXNPFEDSA-N	296.480	2.773	0	50	CFAA	
CC(C)(C)N(Cc1ccc(F)cc1)C(=O)[C@@H]1CCOC1	123721174	JHHVOPQVWCTMDC-CYBMUJFWSA-N	279.355	2.989	0	50	CFAA	
CCn1cc(NC(=O)Nc2cccc(C(F)(F)F)n2)cn1	123985859	HKTXYZBUIOYXSG-UHFFFAOYSA-N	299.256	2.961	0	50	CFAA	
CN(C(=O)[C@H]1CCOc2ccccc21)c1cccnc1	172186756	GLLUUXWHLHZVMC-AWEZNQCLSA-N	268.316	2.611	0	50	CFAA	
Cc1cc(C)c(-c2cc(N3CCOCC3)ncn2)c(C)c1	32592945	IVTGZRHAHBRELH-UHFFFAOYSA-N	283.375	2.905	0	50	CFAA	
COc1ccc2oc(N3CCC[C@H](CC(=O)O)C3)nc2c1	34924850	ZUWMFFMEUOJCAV-SNVBAGLBSA-N	290.319	2.528	0	50	CFAA	
CCCOc1ccc([C@@H]2CC(=O)Nc3[nH]nc(C)c32)cc1	35537768	GBLUKYKSCRKIIG-ZDUSSCGKSA-N	285.347	2.981	0	50	CFAA	
C=CC(=O)N1CCn2c(cc3c(Cl)cccc32)C1	328596848	AVFAYMISGDWAFI-UHFFFAOYSA-N	260.724	2.823	0	50	CFAA	
CN(Cc1noc(C2CCCCC2)n1)[C@@H]1CCCNCC1	328602179	ARIPLTGJRIODSZ-CQSZACIVSA-N	292.427	2.691	0	50	CFAA	
COc1cccc(C2CCN([C@H]3CCOC3)CC2)c1F	367003601	ONNKPULGFNFAQH-ZDUSSCGKSA-N	279.355	2.803	0	50	CFAA	
O=C(NCC[C@@H]1CCCCO1)c1cccc(OC(F)F)c1	181545348	VOJNIEWWMKRQHG-LBPRGKRZSA-N	299.317	2.977	0	50	CFAA	
CSCc1ccc(C(=O)NCCc2cccnc2)o1	215546070	MIQLYZPFNGGKAL-UHFFFAOYSA-N	276.361	2.510	0	50	CFAA	
O=C(c1c[nH]nc1-c1ccccc1F)N1CC[C@H]1C1CC1	334672073	WJYYJKALIJIJRM-AWEZNQCLSA-N	285.322	2.840	0	50	CFAA	
O=C(c1ccc(Cn2cccn2)o1)N1C[C@H]2CC=CC[C@H]2C1	71767975	AIDRBJBEZHNLJD-OKILXGFUSA-N	297.358	2.563	0	50	CFAA	
C[C@H]1CN(c2nnc(C(F)(F)F)s2)C[C@@H](C2CC2)O1	328594814	CBTIPDKIJHGJIW-XPUUQOCRSA-N	293.314	2.561	0	50	CFAA	
CCc1ccc(C(=O)NCCCn2ccnc2C(C)C)[nH]1	223738244	FXAKLDXSEOBNKY-UHFFFAOYSA-N	288.395	2.717	0	50	CFAA	
CC(C)c1nnsc1CNC(=O)c1cc(Cl)c[nH]1	426547630	NVUKNHPCHLCRFV-UHFFFAOYSA-N	284.772	2.573	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2cccc(O)c2)C[C@H]1c1ccccc1	91973685	IQRMFCREXCRSGU-DLBZAZTESA-N	297.354	2.692	0	50	CFAA	
CCC[C@@]1(CO)CCCN(c2ncccc2F)C1	91603954	BHLDQGMJSBSIRE-CQSZACIVSA-N	252.333	2.600	0	50	CFAA	
CC(C)Oc1cccc(F)c1[C@@H](C(=O)O)N1CCCC1	95365567	QDPBYQZPBFMRCN-AWEZNQCLSA-N	281.327	2.834	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2csnn2)[C@H]2CCCC[C@H]21	615805045	PTEUHWKVILNPOH-SCVCMEIPSA-N	265.382	2.579	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCc2cnc(C)c(C)c2)n1	670449727	RADQVPBNCZGBHM-CYBMUJFWSA-N	272.396	2.690	0	50	CFAA	
CC(C)NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1	14553801	KJYCRSBCGJBXIF-UHFFFAOYSA-N	262.353	2.809	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCC2)CC[C@@H]1C(=O)O	1535647206	CKVRHGHNZASKIQ-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2ccc(N)nc2)CC1	66345527	UGJYTOMOCDGLRS-UHFFFAOYSA-N	277.368	2.778	0	50	CFAA	in-vitro
CCCCn1nc(-c2ccc(F)cc2)nc1C1(CO)CC1	952977217	BKWGGXYJTGHOMP-UHFFFAOYSA-N	289.354	2.908	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1N[C@@H](C)C(=O)Nc1cccc(F)c1	221907318	REXJQLRIFMVZCE-NILFDRSVSA-N	294.370	2.700	0	50	CFAA	
CC[C@@H](NC(=O)c1csc(=O)[nH]1)c1cccc(Cl)c1	170597784	BWVKQRZLJHHSOU-SNVBAGLBSA-N	296.779	2.971	0	50	CFAA	
CCc1noc(C)c1NC(=O)N1CCO[C@@](C)(CC)C1	190137347	AJSGFLXMDFZNJJ-AWEZNQCLSA-N	281.356	2.578	0	50	CFAA	
O=C(CCC(=O)N1C[C@H]2C[C@H]2C1)c1ccc2c(c1)CCC2	585124044	KNKJJZALTOGPPV-IYBDPMFKSA-N	283.371	2.617	0	50	CFAA	
C[C@H](Sc1nnc(N(C)C)s1)c1ccc(F)nc1	585133078	RRQDCSXEJJWGFX-ZETCQYMHSA-N	284.385	2.992	0	50	CFAA	
Fc1cccc(NCCCNCc2cncs2)c1	1657005859	JAMSUSJROGXAQH-UHFFFAOYSA-N	265.357	2.874	0	50	CFAA	
CCOc1ccccc1OCC(=O)NC1CCCCC1	145722	JXTAXYATFKDXAX-UHFFFAOYSA-N	277.364	2.913	0	50	CFAA	
CC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1	100221165	GHVVZXRZVGCCNG-UHFFFAOYSA-N	266.296	2.957	0	50	CFAA	
C[C@H]1CCC[C@@H](C)[C@@H]1N(C)C(=O)Nc1nncs1	241930351	UHWYDZGMFOTDHU-MYJAWHEDSA-N	268.386	2.827	0	50	CFAA	
C[C@H]1CN(C(=O)C[C@H](C)c2ccccc2)C[C@@H](C)O1	5611429	OHWNBJDXBGUEMX-MELADBBJSA-N	261.365	2.816	0	50	CFAA	
CCN(CC)C(=O)CCc1nnc(-c2ccccc2)o1	12474239	CNFMQVHOCRMBKJ-UHFFFAOYSA-N	273.336	2.538	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2cccc(F)c2)cc1	12912791	YRNVCOLARSZMDE-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
CN[C@H](C)Cc1cc(OC)c(Br)cc1OC	13450458	GURVSGCCXMIFMQ-MRVPVSSYSA-N	288.185	2.617	0	50	CFAA	in-vitro
CCSc1nc(O)c(CC)c(=O)n1[C@@H](C)CC	15919523	YZNDUUXCXYAYQJ-QMMMGPOBSA-N	256.371	2.594	0	50	CFAA	
Cc1ccn(CCc2nc(-c3cccc4[nH]ccc34)no2)n1	19835805	HIWPNOCSLIUKGK-UHFFFAOYSA-N	293.330	2.966	0	50	CFAA	
Cc1cnnc(N2CCC(O)(Cc3ccccc3)CC2)c1C	1857679489	WSLZSLJWODHDKO-UHFFFAOYSA-N	297.402	2.667	0	50	CFAA	
CCn1nc(-c2ccccc2)nc1[C@H]1CCn2nccc2C1	1857672318	RFRPBBUQPBUYHU-AWEZNQCLSA-N	293.374	2.892	0	50	CFAA	
CCOc1cc(C=O)ccc1OCc1ccc(C(=O)O)o1	5050174	BIRICQDUOCHARK-UHFFFAOYSA-N	290.271	2.768	0	50	CFAA	
O=C(NC1CCCCCC1)N(C[C@H]1CCOC1)C1CC1	125312815	YULXMCUCRDKHGC-CYBMUJFWSA-N	280.412	2.920	0	50	CFAA	
CC(=O)NC1CCC(Nc2cccnc2OC(C)C)CC1	161692864	JPKKWQIGXHZZPE-UHFFFAOYSA-N	291.395	2.728	0	50	CFAA	
O=C(O)CC[C@@H]1Cc2ccccc2N(C(=O)C2CCC2)C1	902831041	VASGKNQSQKGXHK-GFCCVEGCSA-N	287.359	2.857	0	50	CFAA	
Cc1cnc(CNC(=O)[C@@H]2OCCc3ccccc32)c(C)c1	831553493	PAVJNINMBREDBK-QGZVFWFLSA-N	296.370	2.629	0	50	CFAA	
C[C@H](NC(=O)NCC1CC1)c1ccc2ccn(C)c2c1	1875303538	CPNKFUPANICWMG-NSHDSACASA-N	271.364	2.949	0	50	CFAA	
C[C@@H](CC(=O)N1CC(c2ncc[nH]2)C1)c1ccc(F)cc1	1776005261	CFKMXJJLBKROMP-NSHDSACASA-N	287.338	2.668	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)c2c(c3ccccc3[nH]c2=O)O1	4387068	BCUPTBUNMQJOQF-ZDUSSCGKSA-N	291.306	2.969	0	50	CFAA	
O=C(NCc1ccc(F)cc1Cl)[C@H]1CC[C@@H](C(=O)O)C1	426523406	HQVJZBHYYLMLTL-DTWKUNHWSA-N	299.729	2.596	0	50	CFAA	
CC1(C)CC[C@]2(C[C@H]2CNC2=NCCN2)c2ccccc21	2325745013	PHRKNARVJXWEAD-SCLBCKFNSA-N	283.419	2.565	0	50	CFAA	
O=C(CCC(F)F)N[C@@H]1CCOCC12CCCCC2	2325768116	LBVHSZOUCSASNL-LLVKDONJSA-N	275.339	2.887	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cc1	249347	UJTYNKWYFRTRFN-BZNIZROVSA-N	299.326	2.862	0	50	CFAA	
C[C@@H](NC(=O)COc1ccccc1)c1ccccc1	326663	NIAJGJMHAZNWIN-CYBMUJFWSA-N	255.317	2.943	0	50	CFAA	
O=C(COc1ccc(Cl)cc1Cl)Nc1ncccn1	334720	LBQURLWBGPIXCS-UHFFFAOYSA-N	298.129	2.801	0	50	CFAA	
O=C(O)c1c(O)cccc1CCc1ccc(O)cc1	899156	GFSQDOUEUWXRSL-UHFFFAOYSA-N	258.273	2.581	0	50	CFAA	biogenic,in-vitro
COc1ccc(OCCCC(=O)NC2CCCC2)cc1	1778392	WRWTUEHSHDPAHB-UHFFFAOYSA-N	277.364	2.913	0	50	CFAA	
Clc1cnccc1N[C@H]1CCN2CCC[C@H]2C1	250186257	STLKZQAMSGBZTP-QWRGUYRKSA-N	251.761	2.774	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccc3c(c2)OCO3)cc1	2618962	CGNHUKDEVWZEHS-UHFFFAOYSA-N	285.299	2.605	0	50	CFAA	
C[C@@H](C(=O)O)C(O)(c1ccccc1)c1ccccc1	3845723	BAKJMAWIFLODFD-LBPRGKRZSA-N	256.301	2.643	0	50	CFAA	biogenic
Cc1cccc(OCCSc2ncnc3nc[nH]c23)c1	3877367	KRTJHJMDQXMCJY-UHFFFAOYSA-N	286.360	2.832	0	50	CFAA	biogenic
Brc1nsc2nc3c(cc12)CCC3	4727344	UBFHASLMQHXCHE-UHFFFAOYSA-N	255.140	2.943	0	50	CFAA	
CSc1ccc(CN(C(=O)c2cc[nH]n2)C2CC2)cc1	55100011	QCVNSURNGCFKHZ-UHFFFAOYSA-N	287.388	2.936	0	50	CFAA	
CC[C@H]1CN(Cc2ccc(Cl)nc2)CC[C@@]1(C)O	67692608	QPCJUCBGKSKHRW-GXTWGEPZSA-N	268.788	2.718	0	50	CFAA	
CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1	100023860	JDOLPAMOKSAEMD-OAHLLOKOSA-N	278.311	2.908	0	50	CFAA	
FC(F)Oc1ccc(N2CCC([C@H]3CCNC3)CC2)nc1	420266314	VRWVGRXHNHXQBH-LBPRGKRZSA-N	297.349	2.509	0	50	CFAA	
CCOC(=O)[C@]1(CCc2ccccc2)CCCNC1	67756563	DPNCUDVYSPMGPI-INIZCTEOSA-N	261.365	2.552	0	50	CFAA	
Cc1ccn2cc(C(=O)Nc3cnn(C(C)C)c3)nc2c1	66389562	SWRVBTJYICQKED-UHFFFAOYSA-N	283.335	2.672	0	50	CFAA	
CC[C@@H](O)Cn1ccc(-c2cccc(-c3cncnc3)c2)n1	20205469	IYWWJZRVVXFWJH-MRXNPFEDSA-N	294.358	2.778	0	50	CFAA	
O=c1c2ccccc2nc2n1Cc1cc3ccccc3nc1-2	28222051	LUMDXNLBIYLTER-UHFFFAOYSA-N	285.306	2.973	0	50	CFAA	biogenic,in-vitro
COc1cc(Cl)ccc1C(=O)Nc1cn(C)nc1C	172754569	GSAUMBXFEAWSSO-UHFFFAOYSA-N	279.727	2.643	0	50	CFAA	
CCNC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1	20457744	MVFSSBZNXRLHGM-ZDUSSCGKSA-N	260.381	2.668	0	50	CFAA	
CCc1cnc(N2Cc3cnc(C(C)(C)C)nc3C2)nc1	67561636	FHYGATQAGUEATC-UHFFFAOYSA-N	283.379	2.647	0	50	CFAA	
CC(C)CNC(=O)C1CCN(Cc2ccccc2F)CC1	20100506	MKTQBWPTNQGNGP-UHFFFAOYSA-N	292.398	2.810	0	50	CFAA	
C[C@@H](CO)N[C@@H](C)c1ccc(Br)cc1F	127767626	TYQMRLKSWOCFHX-YUMQZZPRSA-N	276.149	2.620	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1	252504720	DMDZWBISFUBONY-MSQAHXEGSA-N	289.375	2.963	0	50	CFAA	
COC(=O)c1n[nH]c2cc(Cl)c(Br)cc12	216023752	NBCCVTLGVXLFPR-UHFFFAOYSA-N	289.516	2.765	0	50	CFAA	
CCc1ncc(-c2nnc3c(C(F)(F)F)cccn23)cn1	32507874	AONGJZNVSWDABN-UHFFFAOYSA-N	293.252	2.768	0	50	CFAA	
CC(C)n1cc([C@H](C)NC(=O)c2cc(C3CC3)[nH]n2)cn1	602221964	DRLLSTXAVORMHL-JTQLQIEISA-N	287.367	2.556	0	50	CFAA	
O=C(Cn1cc(CO)c2ccccc21)Nc1ccccc1	2837628	YDQBAKHTTPQXON-UHFFFAOYSA-N	280.327	2.772	0	50	CFAA	
O=C(Nc1cccc(O)c1)[C@@H]1CCN(C2CCCCC2)C1	158668140	MQSOYOXBDHYCRD-CYBMUJFWSA-N	288.391	2.985	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(Cc2nnnn2C2CC2)C1	155240744	YFIXCAYYQBTSOM-ZIAGYGMSSA-N	297.406	2.694	0	50	CFAA	
Cc1ncsc1CN1CCOC[C@H]1CC1CCC1	339773979	VOOBQAOAKWKBMA-CYBMUJFWSA-N	266.410	2.843	0	50	CFAA	
O=C(O)c1cccc(C[C@H]2CCN(Cc3ccccn3)C2)c1	72174262	RGTCMEZNCIHNAB-OAHLLOKOSA-N	296.370	2.844	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(c2ccn[nH]2)CC1	128180948	ZLMKDPRYBUWGQZ-QEJZJMRPSA-N	257.381	2.801	0	50	CFAA	
Cc1ccc(OC2CCN([C@H](C)C(=O)O)CC2)cc1C	237411638	JRDZICYPEDXEGO-CYBMUJFWSA-N	277.364	2.620	0	50	CFAA	
O=C([C@H]1CCc2cccnc21)N1CCCC2(CC2)C1	335099388	NQFSVFMHLYWKNY-ZDUSSCGKSA-N	256.349	2.514	0	50	CFAA	
Cc1c(C[C@@H](O)CNC(C)C)nc2ccccc2c1C	71771748	ZUPAXDYLHNIRBC-CQSZACIVSA-N	272.392	2.753	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](O)CN2c2ncccc2F)c1	283384502	DMLZOEHIFKDMBM-WFASDCNBSA-N	288.322	2.542	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccco1)N1CCO[C@H]2CCCC[C@H]21	241262081	LBEYVJJJLGRGFX-JLNYLFASSA-N	275.348	2.553	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1CCCCc1ccccn1	72145583	UFXBQACORNFDSG-UHFFFAOYSA-N	281.363	3.000	0	50	CFAA	
Cc1c(C(=O)N(Cc2ccncc2)C2CC2)ccn1C	195137768	UCJUKWWLXNQLAQ-UHFFFAOYSA-N	269.348	2.533	0	50	CFAA	
OCC[C@H]1CCN(Cc2ccc(Br)cc2)C1	161586946	HSMUVKQKFIACGY-GFCCVEGCSA-N	284.197	2.653	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(CCCCC(=O)O)C1	91269729	LHQNRWLOOLUFMN-KRWDZBQOSA-N	289.375	2.822	0	50	CFAA	
CSCCCNc1ncnc2cccc(F)c12	91708035	ZYDIWMXNWDAXAQ-UHFFFAOYSA-N	251.330	2.934	0	50	CFAA	
CN(C)C(=O)Cc1ccc(Nc2ccc(CCO)cc2)cc1	1212929630	CAGBFWJDBXBURB-UHFFFAOYSA-N	298.386	2.596	0	50	CFAA	
NC(=O)CN1CCCC(c2ccccc2)(c2ccccc2)C1	95519205	AKTMMEKARCLQSC-UHFFFAOYSA-N	294.398	2.554	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)[C@@]1(C)CCNC1	237577573	IUAIFQMJLHDHSC-MRRJBJDNSA-N	290.382	2.530	0	50	CFAA	
CC[C@H](NC(=O)c1c(C)nc2ccccc2c1C)[C@H](C)O	332737573	WIOCKUFTIHALJG-JSGCOSHPSA-N	286.375	2.741	0	50	CFAA	
COc1ccc(-c2ccc(C(=O)NC3CC3)s2)cn1	96152210	HZMJEDSJDSHFQC-UHFFFAOYSA-N	274.345	2.711	0	50	CFAA	
Cc1ccccc1C[n+]1cnn(Cc2ccccc2)c1	230518882	QMOFSZVFKZJHMU-UHFFFAOYSA-N	264.352	2.576	0	50	CFAA	
O=C(NCc1cc(C2CC2)on1)c1ccc2c(c1)CCC2	534634362	ZFKAFBTUUUKEAD-UHFFFAOYSA-N	282.343	2.971	0	50	CFAA	
Cc1cc2c3c(c1)oc(=O)c(=O)n3C(C)(C)C[C@H]2C	618256449	IWVVFQNGWFFUPX-SECBINFHSA-N	259.305	2.505	0	50	CFAA	
Cc1ocnc1C(=O)Nc1cccc(N2C(=O)CC[C@@H]2C)c1	822376176	VQFNBJOWBAQCQJ-JTQLQIEISA-N	299.330	2.751	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cc(Cl)cc(Cl)c1	13325960	IUYJVEJVVAQJJO-LLVKDONJSA-N	274.147	2.902	0	50	CFAA	
O=C(NCC1CCN(CCCCCF)CC1)C1CCC1	952868857	UXJZYQWWDIKHHV-UHFFFAOYSA-N	284.419	2.755	0	50	CFAA	
Clc1cccc([C@H]2CN(CCn3cccn3)CCO2)c1	185589549	URVWQCAEHACHCL-OAHLLOKOSA-N	291.782	2.610	0	50	CFAA	
O=C1CC(C2CC2)=NN1[C@@H]1CCc2c(F)cccc21	634632541	ULLQNIVPZBMOBW-CQSZACIVSA-N	258.296	2.811	0	50	CFAA	
O=C(Nc1ccncn1)N1CCC[C@H](Nc2ccccc2)C1	194129614	PIMKDWMAMFYCJT-AWEZNQCLSA-N	297.362	2.585	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)c1	652066905	AMSPMLVYJBOIAP-WCABBAIRSA-N	277.345	2.987	0	50	CFAA	
Cc1nc(C(=O)N2CCn3c(Cl)ccc3[C@@H]2C)c(C)o1	585088247	QYJCKKZWKQDRRL-QMMMGPOBSA-N	293.754	2.963	0	50	CFAA	
CCCOc1ccccc1NC(=O)N1CCn2ccnc21	585138267	ZWJQMHQBKJGKBC-UHFFFAOYSA-N	286.335	2.724	0	50	CFAA	
Cc1c(C(=O)N2CCCC[C@H]2CO)cnc2ccccc12	1614425720	FXLKJIUWMAWMBN-ZDUSSCGKSA-N	284.359	2.530	0	50	CFAA	
Brc1cnc(NC2CCCCC2)nc1	1495485	QRGGKWPYPCIJAD-UHFFFAOYSA-N	256.147	2.984	0	50	CFAA	in-vitro
Oc1nccc2c1cnc1c(-c3ccccc3)cnn12	1848443052	TZZDJRRENNQBOX-UHFFFAOYSA-N	262.272	2.650	0	50	CFAA	
Cc1cnc(-c2nccn2-c2ccc3ncn(C)c3c2)cn1	1775979559	WTWRYBIGNLNRFS-UHFFFAOYSA-N	290.330	2.524	0	50	CFAA	
CC[C@@H](C)Sc1nc(O)c([C@H](C)CC)c(=O)[nH]1	5072918	QTZSDMJQYWXVQF-HTQZYQBOSA-N	256.371	2.880	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)NC1CCCCCC1	16578385	DPKLGGCMJWSEBY-UHFFFAOYSA-N	285.384	2.968	0	50	CFAA	
COC(=O)[C@@H](NCc1ccccc1)c1ccccc1	19093978	BKILDAUSVSANBG-HNNXBMFYSA-N	255.317	2.691	0	50	CFAA	
CCOC(=O)N[C@@H](N(CC)CC)C(Cl)(Cl)Cl	19864605	CEZQIXWGLRKBJD-ZETCQYMHSA-N	291.606	2.771	0	50	CFAA	
COc1cc(F)c(-c2nccn2CCC(C)(C)O)c(F)c1	1857677270	ULRAKDAWZVGXAB-UHFFFAOYSA-N	296.317	2.998	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3cccc4nc(O)[nH]c34)cc2)CN1	1875250706	ABMJTZNWWIBCPK-GFCCVEGCSA-N	293.326	2.539	0	50	CFAA	
CCOC(=O)CNc1ccc(OC(F)(F)F)cc1	103742	FNHJUHOZXLJSJE-UHFFFAOYSA-N	263.215	2.560	0	50	CFAA	in-vitro
N[C@H](CC(=O)O)c1cccc(Oc2ccccc2)c1	265981	DOHHGYXZPWMNKT-CQSZACIVSA-N	257.289	2.953	0	50	CFAA	biogenic,in-vitro
O=C(c1ccc(Br)s1)N1CCCC1	1055216	DCHDOSYUQGLNNO-UHFFFAOYSA-N	260.156	2.747	0	50	CFAA	
COC(=O)c1ccc(-c2cccc(C(=O)OC)c2)cc1	5997528	WECHJLDENFZQRV-UHFFFAOYSA-N	270.284	2.927	0	50	CFAA	in-vitro
Cc1cc(NC(=O)C2CCC(F)(F)CC2)ccc1C(N)=O	129626724	ZAVDTQKUAPTTFP-UHFFFAOYSA-N	296.317	2.858	0	50	CFAA	
Cc1nccn1C[C@H]1CCCN1C(=O)N(C)C1CCCC1	253395157	NRYQQJNAMLSUHL-OAHLLOKOSA-N	290.411	2.650	0	50	CFAA	
COc1ccccc1-c1cn([C@@H](C)c2cnc(C)cn2)nn1	900570584	MLDPVLDSUXYSRI-LBPRGKRZSA-N	295.346	2.661	0	50	CFAA	
Cc1nsc(NCCc2ccc(C(F)(F)F)cn2)n1	952991711	ZWRWVLQXBAIVID-UHFFFAOYSA-N	288.298	2.915	0	50	CFAA	
Cc1ccnc(-c2noc([C@@H](C3CC3)[C@H]3CCCO3)n2)n1	1875285865	DILBKJGKCGEJFV-NEPJUHHUSA-N	286.335	2.508	0	50	CFAA	
c1cc(-c2noc([C@H]3C[C@H]4CCCCN4C3)n2)co1	1875338221	PZNIWDBDIJKMMW-NWDGAFQWSA-N	259.309	2.671	0	50	CFAA	
O=C(Nc1ccccc1OC[C@@H]1C[N@]1CC1CC1)C1CC1	1875380831	BDZSACYKMWMLFR-LIRRHRJNSA-N	286.375	2.508	0	50	CFAA	
c1csc(Cc2nc(SCc3cnco3)n[nH]2)c1	1875339736	VZRWQHFBCSTFLB-UHFFFAOYSA-N	278.362	2.737	0	50	CFAA	
C[C@@H](C(=O)NCc1cnsc1)c1cccs1	1775999854	XFCTWPYWOIKGTF-MRVPVSSYSA-N	252.364	2.625	0	50	CFAA	
Cc1cccc2c1CCN(Cc1nccs1)[C@@H]2C(=O)O	1777459053	HXBFMQRKRNKZNY-AWEZNQCLSA-N	288.372	2.636	0	50	CFAA	
Oc1ccc2c(c1)[C@H](N[C@H]1CC[C@H](O)CC1)CCC2	300535685	LAYUCWSWWAUWCD-XJKCOSOUSA-N	261.365	2.663	0	50	CFAA	
CC(C)(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1	305236315	NUCPFZFUNVWNEE-ZNMIVQPWSA-N	273.376	2.552	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)CC(C)(C)N)cc2)c1C	2325795333	AGAXAQIUBVQVCN-UHFFFAOYSA-N	286.379	2.555	0	50	CFAA	
CS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1	29518	ARUAGQGCXPFUOS-UHFFFAOYSA-N	277.345	2.637	0	50	CFAA	
COc1ccc([C@@]2(CCN)CCOC(C)(C)C2)cc1	177015	BXKVYLVDXNEOQL-INIZCTEOSA-N	263.381	2.871	0	50	CFAA	biogenic
Cc1ccccc1NS(=O)(=O)c1cccs1	249364	QNIZZBQWDAVWSK-UHFFFAOYSA-N	253.348	2.857	0	50	CFAA	
CC(C)(C)Cc1nnc(NC(=O)c2ccco2)s1	298945	VSMWFOLUOJQVEX-UHFFFAOYSA-N	265.338	2.972	0	50	CFAA	
O=C(O)CCCC(=O)Nc1cccc(Br)c1	398763	ACFLDQOOOHHHOZ-UHFFFAOYSA-N	286.125	2.643	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1	451845	RHANYBWGVYLTTE-UHFFFAOYSA-N	273.307	2.693	0	50	CFAA	
Cc1ncc2c(n1)[C@]1(CCCN(C(=O)C3CC=CC3)C1)CC2	2356146563	LPDMLGUAXQXMIV-GOSISDBHSA-N	297.402	2.558	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1Cl)C1CC1	2842977	BODCZIGGXYEQKC-UHFFFAOYSA-N	254.742	2.563	0	50	CFAA	
Cc1ccc2[nH]cc(-c3ncc4ncn(C)c4n3)c2c1	2356164329	OYAMMCZEKZDECO-UHFFFAOYSA-N	263.304	2.820	0	50	CFAA	
CC(=O)Oc1ccc(NC(=O)COc2ccccc2C)cc1	2834218	RFQLIPUEIZUNLM-UHFFFAOYSA-N	299.326	2.938	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)cc1	3145447	PCTOTSPQXJTUKT-OWCLPIDISA-N	261.365	2.651	0	50	CFAA	
CCOc1ccc(Br)cc1C(=O)NC(C)C	8723164	NQFVRYQMPTYLKU-UHFFFAOYSA-N	286.169	2.986	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1F)[C@H]1C=C[C@H]2CC1	100547923	KXJNSCPKVVKJJK-NUZBWSBOSA-N	271.291	2.527	0	50	CFAA	
CCCc1cc(NC[C@]2(N(C)C)CCSC2)nc(C)n1	65398455	RQGPZMNCTNGHLC-OAHLLOKOSA-N	294.468	2.587	0	50	CFAA	
FCCn1ccc(-c2cccc(-c3cnccn3)c2)n1	23158791	JPFAJQSJGZODGA-UHFFFAOYSA-N	268.295	2.977	0	50	CFAA	
C[C@@H]1CN(CCOCCSc2ccccc2)C[C@@H](C)O1	20639240	PUAYDDVQOHDRIZ-HUUCEWRRSA-N	295.448	2.905	0	50	CFAA	
CCCc1cnc(C)nc1N1CC(N2CCCC[C@H]2C)C1	65530901	RHEQCUJJHUTHIO-CYBMUJFWSA-N	288.439	2.801	0	50	CFAA	
Nn1c(SCc2ccccc2)nnc1-c1ccccc1	149757	NFRHVINEGSCHNY-UHFFFAOYSA-N	282.372	2.951	0	50	CFAA	
Fc1cccc([C@H]2NC(S)=NC3=C2N2CCC3CC2)c1	36383361	VNYIRMCDZIGSSK-CYBMUJFWSA-N	289.379	2.693	0	50	CFAA	
O=C(Nc1cccc2nonc12)c1ccc(F)cc1	1432106	SFVADRRSDLPVDV-UHFFFAOYSA-N	257.224	2.614	0	50	CFAA	
O=C(NCc1ccco1)Nc1ccc2nsnc2c1	2483147	IMRMESCFQPEPOQ-UHFFFAOYSA-N	274.305	2.606	0	50	CFAA	aggregator
CC(C)(O)[C@H]1CCN(C(=O)Cc2ccc(F)cc2Cl)C1	216364846	YFMOTNHYQDURFM-NSHDSACASA-N	299.773	2.641	0	50	CFAA	
COC(=O)c1cc(=O)c2c(C(F)(F)F)ccc(C)c2[nH]1	38537241	LGZHBJCNZIYFCS-UHFFFAOYSA-N	285.221	2.642	0	50	CFAA	in-vitro
Cc1ccccc1CN1CCC[C@H]1C[C@H](O)c1cnn(C)c1	369225012	HXKCELBFGCDNSJ-ROUUACIJSA-N	299.418	2.817	0	50	CFAA	
CCOC1CC2(CCN(Cc3cnc([C@@H](C)O)s3)C2)C1	377698717	KOOZGCPMNXRASZ-XIKARTHZSA-N	296.436	2.587	0	50	CFAA	
O=C(c1cc[nH]c1C1CC1)N1CC[C@@H](Oc2ccncc2)C1	339904869	JGCINJOGNUVNPC-CQSZACIVSA-N	297.358	2.581	0	50	CFAA	
COC(=O)CCCC(=O)Nc1cc(Cl)c(Cl)cn1	159204820	JVJVOBFNAITXMK-UHFFFAOYSA-N	291.134	2.670	0	50	CFAA	
COCC(C)(C)NC(=O)C[C@@H]1C[C@H]1c1ccccc1	340738747	NYNXVLZZBSXGFV-KBPBESRZSA-N	261.365	2.721	0	50	CFAA	
Cc1cc(C)cc(C(=O)NC[C@H]2CCCn3ccnc32)c1	336430904	WTSWTIZBNGOQMI-CQSZACIVSA-N	283.375	2.807	0	50	CFAA	
CCC[C@H](NC[C@]1(C)CCC(=O)N1)C1CCCC1	453429227	QFKHRHLYBKCVEJ-ZFWWWQNUSA-N	252.402	2.604	0	50	CFAA	
C[C@@H](O)CC(C)(C)CNC(=O)NCCC1=CCCCC1	173904493	GPDJNHMKYWXOKR-CYBMUJFWSA-N	282.428	2.973	0	50	CFAA	
C[C@@H]1[C@H](NCCc2cnn(C)c2)C[C@H]1c1ccccc1	241884816	SYBGXTUVBNOJCY-IAOVAPTHSA-N	269.392	2.744	0	50	CFAA	
CCCNc1nc(Cl)ncc1Br	40449913	FUFXSKHPUJKULN-UHFFFAOYSA-N	250.527	2.714	0	50	CFAA	
Cc1ccc(CN2CCC[C@H]2C(=O)O)c2cccnc12	222858905	GZAJPLBFQZLKKJ-AWEZNQCLSA-N	270.332	2.592	0	50	CFAA	
COC[C@H](C)NC(=O)c1ccc(-c2cccc(CO)c2)cc1	426667365	CHMVWKSCCMQCTG-ZDUSSCGKSA-N	299.370	2.611	0	50	CFAA	
CCOC(=O)c1nnc(-c2ccc(Cl)cc2)o1	44605220	HZJHKOBSCAWAOC-UHFFFAOYSA-N	252.657	2.567	0	50	CFAA	
CC[C@H](NCc1cccc(O)c1Cl)[C@H](O)C(F)(F)F	293281297	OFAWNYKQSZCUCK-KWQFWETISA-N	297.704	2.837	0	50	CFAA	
CC(C)C[C@@](C)(CNC(=O)OC(C)(C)C)C(=O)O	232630439	LUATXGHBESHQBK-ZDUSSCGKSA-N	259.346	2.648	0	50	CFAA	
CCCN(Cc1nc(C)cs1)Cc1nccn1C	244601821	DSEUBONMQSBISP-UHFFFAOYSA-N	264.398	2.597	0	50	CFAA	
CN(CCn1cc(Cl)cn1)C(C1CC1)C1CC1	252502439	UQILBUGSEHMNAI-UHFFFAOYSA-N	253.777	2.657	0	50	CFAA	
CCC1(CC)[C@H](NC(=O)Nc2ccncc2F)C[C@H]1OC	184130651	PIKFPPVBNQNUDT-CHWSQXEVSA-N	295.358	2.936	0	50	CFAA	
CC[C@H](C)[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C	686785238	BKKULSTWNATGQI-TVQRCGJNSA-N	259.346	2.791	0	50	CFAA	
COC(=O)c1ccccc1CSc1nnc(C2CC2)[nH]1	132959914	TXUGAJIZNGFLRX-UHFFFAOYSA-N	289.360	2.761	0	50	CFAA	
COC(=O)C[C@@H](CC(C)C)NC(=O)OCc1ccccc1	66054880	BBFRZHWCVFSFQZ-CQSZACIVSA-N	293.363	2.891	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)sc1Cl	223832825	MZXGOOXDDTUDJT-LURJTMIESA-N	294.159	2.744	0	50	CFAA	
Cc1nc(C(=O)NCc2ccc(Br)cc2)co1	170600670	KRFZYIGAQKXVEE-UHFFFAOYSA-N	295.136	2.676	0	50	CFAA	
CC(C)(C)c1cnc(NC(=O)N[C@@H]2C[C@@H](O)C2(C)C)s1	408382488	RJRCPPMAUQEZKX-RKDXNWHRSA-N	297.424	2.722	0	50	CFAA	
CCOC(=O)c1csc(C[C@H](C)n2cc(Cl)cn2)n1	171119157	ZSXNAECRLNZHIE-QMMMGPOBSA-N	299.783	2.973	0	50	CFAA	
Cc1c(CS(C)(=O)=O)cccc1NCC[C@H]1CCCO1	189650832	FXIOLGBWXMIORY-CQSZACIVSA-N	297.420	2.521	0	50	CFAA	
CC(C)n1cc(NC(=O)c2ccc3[nH]cnc3c2)cn1	61684379	DLJCIMHWAUKLKU-UHFFFAOYSA-N	269.308	2.593	0	50	CFAA	
c1ccc2c(c1)CC[C@H]2Cc1nc([C@@H]2CCCN2)no1	647149708	QDHCWYGNJBDYRI-JSGCOSHPSA-N	269.348	2.767	0	50	CFAA	
CN1CCC(N(C)Cc2ccc(Cl)cc2)CC1	240352	VUZNDSGNCJJSOI-UHFFFAOYSA-N	252.789	2.866	0	50	CFAA	
CN(Cc1cc[nH]n1)C(=O)CSc1ccc(Cl)cc1	219944040	KUMPOYDDNFEXMJ-UHFFFAOYSA-N	295.795	2.814	0	50	CFAA	
CC[C@@H](C(=O)NC(C)(C)C)N1C[C@H]2CC=CC[C@H]2C1	1506405161	LPRILJHUWXCOBD-MJBXVCDLSA-N	264.413	2.578	0	50	CFAA	
CSc1cccc(CNC(=O)c2ccns2)c1	1857703666	VQILVFFOVPFQHV-UHFFFAOYSA-N	264.375	2.795	0	50	CFAA	
c1ccc(-c2nc(C3CCOCC3)n([C@@H]3CCOC3)n2)cc1	1772819466	USOARVOWYPCVGC-OAHLLOKOSA-N	299.374	2.801	0	50	CFAA	
CCCCC(=O)Nc1ccc(NC(C)=O)cc1OC	13839680	BIYCJKGVEBYZIV-UHFFFAOYSA-N	264.325	2.782	0	50	CFAA	
CC(C)c1nnc2n1CCN(Cc1cccs1)CC2	11838945	REJMARPWYIGOAB-UHFFFAOYSA-N	276.409	2.521	0	50	CFAA	
COc1ccc(C(=O)NCc2ccccc2)cc1C	13945946	PICVOYIOWNSGQI-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
O=C(C[S@](=O)CC=Cc1ccccc1)NC1CCCC1	1857528919	VHUFEDQUWRKROI-HXUWFJFHSA-N	291.416	2.507	0	50	CFAA	
CC(C)n1cc(-n2ccnc2C2(C)CCN(C)CC2)cn1	1857683300	UQNKAMZPUNQOSV-UHFFFAOYSA-N	287.411	2.633	0	50	CFAA	
COc1ccc(Cl)c(I)c1	2545238	CKEGHWVVAIEDPU-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	in-vitro
Cc1c(C(=O)NC[C@H]2CCCc3ccccc32)cnn1C	123606689	QEWGMXQEWHXFTA-CQSZACIVSA-N	283.375	2.578	0	50	CFAA	
O=C(NOc1ccccc1)C1=Cc2ccccc2OC1	816684933	WZEJJICKXYVRPE-UHFFFAOYSA-N	267.284	2.573	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H]2NC(=O)Cc1c(C)n[nH]c1C	264075883	ZKGHUCVNKRMTSS-INIZCTEOSA-N	283.375	2.681	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccn3ccnc3c2)c1	1242263275	AEIMBQMTNSODEA-UHFFFAOYSA-N	252.273	2.628	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3nc(O)[nH]c3c2)c(C)cn1	1875324325	SDLNLTIEJBCTGB-UHFFFAOYSA-N	282.303	2.533	0	50	CFAA	
COc1ccccc1[C@@H](CC(C)C)NCCC(=O)O	1776002710	UHYBKUTXVFNLRU-CYBMUJFWSA-N	265.353	2.847	0	50	CFAA	
Cc1ncn(CCN[C@H](C)COc2ccccc2)c1C	670467447	NEQDOGDADAPHMZ-CYBMUJFWSA-N	273.380	2.557	0	50	CFAA	
COc1cccc(C(=O)NCc2ccccc2OC)c1	183738	YJCGNRBTWXFYKZ-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
CN(Cc1ccc(F)cc1)C1=NC[C@@H](c2ccccc2)N1	2325863794	WWNOFPSKSWVCDQ-INIZCTEOSA-N	283.350	2.958	0	50	CFAA	
CCOc1cccc(NC(=O)[C@@H]2CCCCN2C(C)C)n1	2325883919	JMTWBJPDBAZBLX-ZDUSSCGKSA-N	291.395	2.682	0	50	CFAA	
Cn1nc2ccccc2c1C(=O)Nc1cncc(Cl)c1	1439282429	ZGNVRFFMBJLMBO-UHFFFAOYSA-N	286.722	2.874	0	50	CFAA	
CC[C@@H](C(=O)Nc1ccccc1C(N)=O)c1ccccc1	30801	RUYPOCHGFNHMFZ-CYBMUJFWSA-N	282.343	2.918	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)n1	363089	UTLZNRXUCSZPJI-GFCCVEGCSA-N	256.305	2.796	0	50	CFAA	
COc1ccc(C(=O)Nn2c(C)ccc2C)cc1OC	608666	VFKAIZFZZCSFBV-UHFFFAOYSA-N	274.320	2.506	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)NCc1ccncc1	1049069	JIQVXSLZZXETBF-UHFFFAOYSA-N	278.714	2.733	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1	2541658	XQMKOBSKWGMZQO-JQWIXIFHSA-N	251.326	2.633	0	50	CFAA	
O=C(O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1	3749307	CWOKGKKXZYNBJS-LLVKDONJSA-N	253.729	2.637	0	50	CFAA	
COc1ccc(CNC(=O)c2cc(-c3ccco3)on2)cc1	3908384	YJRGRHOSDDWFQL-UHFFFAOYSA-N	298.298	2.873	0	50	CFAA	
Cc1ccc(CNC(=O)COc2ccc(F)cc2)cc1	6218460	NKZFTIZRXHSPLZ-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
CCOc1cc(C)c([C@@H](O)CCC(=O)O)cc1C	6678491	UACZEDNOYSAHPF-LBPRGKRZSA-N	252.310	2.600	0	50	CFAA	
CCOC(=O)C1CCN(CCOc2ccc(C)cc2)CC1	6702605	FDTCPRAUPHSTJX-UHFFFAOYSA-N	291.391	2.649	0	50	CFAA	
CCCN1C(=O)N(c2ccccc2C)C(=O)[C@H]1CC	225455168	AMKRDCVXAPBQFO-GFCCVEGCSA-N	260.337	2.952	0	50	CFAA	
Cc1ccsc1C(=O)N1CCC[C@H](c2nccn2C)C1	225524705	RFVDJAHAPNJLAA-LBPRGKRZSA-N	289.404	2.810	0	50	CFAA	
CCc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100796709	VNTFGTVXZYIUSF-VIRABCJISA-N	287.359	2.934	0	50	CFAA	
c1cncc(-c2nccn2-c2cccc(-n3cnnc3)c2)c1	65394113	GSVSACYRBCVXHZ-UHFFFAOYSA-N	288.314	2.515	0	50	CFAA	
Cc1oc(-c2ccccc2)nc1CN1C[C@@H](F)C[C@H]1CO	346380541	UMPOLGBWBKWXBG-KBPBESRZSA-N	290.338	2.555	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)F)cc1	22016889	CGAZHXIBKXADJN-UHFFFAOYSA-N	296.195	2.781	0	50	CFAA	
C[C@H](Oc1cnc2ccccc2c1)C(=O)N(C)C1CC1	348115392	DDCWTPVBJJOWCV-NSHDSACASA-N	270.332	2.623	0	50	CFAA	
COCc1ccc(C(=O)N[C@H](C)c2ccc(O)c(F)c2)o1	67774693	JOVXYKNDGOKESR-SECBINFHSA-N	293.294	2.762	0	50	CFAA	
CCC(CC)(OC)c1noc([C@H]2CCCCN2C(C)=O)n1	350426243	XFEVQGMNSKPLHE-GFCCVEGCSA-N	295.383	2.805	0	50	CFAA	
Cc1nc(CCNC(=O)c2cc(C(C)C)on2)sc1C	67878521	LAAPADJENJLJAF-UHFFFAOYSA-N	293.392	2.844	0	50	CFAA	
COc1cc(NCc2cn[nH]c2-c2cccs2)ncn1	67675234	MHNLPKKBBJJAHL-UHFFFAOYSA-N	287.348	2.549	0	50	CFAA	
O=C(Nc1ccc(-c2cccc3c2CCNC3)cn1)C1CC1	71760830	MLYLWYGCDYALNB-UHFFFAOYSA-N	293.370	2.743	0	50	CFAA	
Cn1c(-c2ccccc2C(=O)O)nc2ccccc21	37323464	PIOJUGQWJKHLKY-UHFFFAOYSA-N	252.273	2.939	0	50	CFAA	
Cc1cc(C(=O)NC[C@@]2(C)CCCO2)nc2ccccc12	124403708	UMEKCSQEZNHYST-QGZVFWFLSA-N	284.359	2.842	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@H]1C[C@H]1c1cccc(F)c1	155171453	FHEASHYEUFSHNB-HOTGVXAUSA-N	290.382	2.578	0	50	CFAA	
O=C(c1cscn1)N1CC[C@@H](c2ccccc2F)C1	334479377	SBKCEIHYJNGGST-SNVBAGLBSA-N	276.336	2.912	0	50	CFAA	
COc1ccc(F)cc1-c1nc(C)ccc1C(=O)O	32503413	LCQSALVDPGMPSX-UHFFFAOYSA-N	261.252	2.903	0	50	CFAA	
CCN1CC[C@@H](NC(=O)c2cc(C)c(C)cc2Cl)C1	334810565	ZYXZJSJJGDLYRQ-GFCCVEGCSA-N	280.799	2.781	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2cccc(C(=O)O)c2)C(C)(C)C1	262229141	SBXAGXVCGYOKOM-NSHDSACASA-N	275.348	2.574	0	50	CFAA	
Cc1cc(=O)n(CC(=O)Nc2ccccc2C(C)C)nc1C	72115763	LCDHOFKERIOXBH-UHFFFAOYSA-N	299.374	2.622	0	50	CFAA	
CS[C@H](C)CCN(C)Cc1cnc2ccccn12	215470620	MSMPOMMPPZSEGH-GFCCVEGCSA-N	263.410	2.908	0	50	CFAA	
Cc1ccc(-c2cncc(C(=O)O)n2)c2cccnc12	216464118	IXGKXLXJEXFSET-UHFFFAOYSA-N	265.272	2.698	0	50	CFAA	
Cc1ccc(N2CCC[C@H](c3nccn3CC3CC3)C2)nn1	82109084	DJIBLDBDZQLVIM-HNNXBMFYSA-N	297.406	2.776	0	50	CFAA	
CN(C[C@H]1Cc2ccccc2O1)C(=O)CC1=CCCC1	426534062	NNJYPDZINBGWOG-OAHLLOKOSA-N	271.360	2.949	0	50	CFAA	
CSC[C@H]1CCCN(c2ncnc3oc(C)nc23)C1	91493704	AHUVMGHHJAGSQF-JTQLQIEISA-N	278.381	2.506	0	50	CFAA	
COc1cc(-c2ccc([C@@H](C)N(C)C)cc2)nc(OC)n1	426359121	UXFZUPBQBKDTLD-LLVKDONJSA-N	287.363	2.783	0	50	CFAA	
Cn1nc(-c2ccncc2)nc1[C@@H]1CC12CCCC2	95509125	ICQUQVQABPSLKM-LBPRGKRZSA-N	254.337	2.925	0	50	CFAA	
CCO[C@@H](C)C(=O)NCCc1cccc(OC(C)C)c1	426443254	KBGBBVUIAVVFIM-ZDUSSCGKSA-N	279.380	2.558	0	50	CFAA	
CO[C@H](Cn1cc(-c2nccs2)nn1)c1cccs1	95352618	BRLZRFMSSMOXLG-SNVBAGLBSA-N	292.389	2.851	0	50	CFAA	
CCOc1ccccc1-c1nc([C@@H]2CCOC2)no1	96162237	YUPBFCYQPIVAOR-SNVBAGLBSA-N	260.293	2.639	0	50	CFAA	
CO[C@@H]1CCN(Cc2cn3c(C)cccc3n2)CC1(C)C	295908119	HHDVMRBHEJTYMZ-OAHLLOKOSA-N	287.407	2.890	0	50	CFAA	
C[C@H](CN(C)C(=O)[C@@H]1C[C@H]1c1ccccc1Cl)C(=O)O	299742262	AXBQFCILQZAJHF-ADEWGFFLSA-N	295.766	2.623	0	50	CFAA	
CN(C)c1cncc(-c2ccc(C(=O)NC(C)(C)C)cc2)n1	534652045	LCSJBWYUSSBJGF-UHFFFAOYSA-N	298.390	2.738	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(OC(C)(C)C(=O)O)cc1	534668905	UEWWUBWYICQBOV-UHFFFAOYSA-N	274.320	2.936	0	50	CFAA	
Cc1cc2cc(NC(=O)[C@@H](C)N3CCCC3=O)ccc2o1	827635892	RBIISDTWHOUAOO-LLVKDONJSA-N	286.331	2.691	0	50	CFAA	
Cc1nc(CNC(=O)c2ccc(-c3ccc(C)o3)cc2)n[nH]1	825109356	AOPNQTUHPJFOJP-UHFFFAOYSA-N	296.330	2.612	0	50	CFAA	
CC[C@H](NC(=O)c1nccn1C)c1ccc(C)cc1	822655543	JLFJNBFZJNCIKL-ZDUSSCGKSA-N	257.337	2.610	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)c1cc(C)nc(C)n1	822737005	FNHKVLZUYQASIY-CQSZACIVSA-N	284.363	2.502	0	50	CFAA	
Cc1cnn(-c2ccccc2)c1NC(=O)[C@H]1C[C@H]2CC[C@H]1O2	685939611	BOSZIDPGBWNNSW-QLFBSQMISA-N	297.358	2.687	0	50	CFAA	
Cc1cc(C)n(-c2ccc(N3C[C@H]4CC[C@H]3C4)nc2)n1	685939642	MUOYUQRIXORDFR-KBPBESRZSA-N	268.364	2.873	0	50	CFAA	
CCc1noc(C)c1CN1C(=O)c2ccccc2[C@H](C)C1=O	1473076251	ZMBBRLFHKWABNB-JTQLQIEISA-N	298.342	2.832	0	50	CFAA	
CCC1(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2C2CCCCC2)CC1	408491379	GZVYTSHVQIJUEK-QWHCGFSZSA-N	299.436	2.591	0	50	CFAA	
CC[C@@H]1c2ccsc2CCN1CCC(=O)N(C)C	170607729	RJWPONFYQFTBAG-GFCCVEGCSA-N	266.410	2.536	0	50	CFAA	
CC(=O)c1c(C)cccc1NC(=O)CC1CCOCC1	170602949	CFNLOKOUVPPIST-UHFFFAOYSA-N	275.348	2.953	0	50	CFAA	
C1CC[C@@H]2[C@H](C1)OCCN2CC1CCC2(CC1)OCCO2	190191328	KUKWPYSPMSHOFF-CVEARBPZSA-N	295.423	2.563	0	50	CFAA	
CCc1nc(C)cc(N[C@@H]2COc3cc(OC)ccc3C2)n1	672244489	KKACVDQUMBABLK-ZDUSSCGKSA-N	299.374	2.772	0	50	CFAA	
Cc1cnc(C(=O)N2CCO[C@H](c3ccco3)C2)c(C)c1	780624977	STUWVXKWODZQNE-AWEZNQCLSA-N	286.331	2.505	0	50	CFAA	
O=C(Cn1ccnc1)c1cccc(C(F)(F)F)c1	95918161	PDUNLORYMZWNNI-UHFFFAOYSA-N	254.211	2.785	0	50	CFAA	
CN(Cc1nccs1)Cc1noc2c1CCCC2	97713472	DFQLPOAKQJWOQY-UHFFFAOYSA-N	263.366	2.642	0	50	CFAA	
Cc1cc(CO)oc1C(=O)N[C@@H](C)c1c(F)cccc1F	1615001065	KTROAUAQSXPDLH-VIFPVBQESA-N	295.285	2.850	0	50	CFAA	
Cc1cccnc1NCCN[C@H]1CCN(c2ccccc2)C1	1506399030	WQXIYGLQSBTULW-INIZCTEOSA-N	296.418	2.670	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)[C@]1(C)CCN(C)C1	1529195709	NRRYSHMJWRTHFT-OAHLLOKOSA-N	278.400	2.525	0	50	CFAA	
Cc1ccccc1O[C@H](C)C(=O)NCc1ccco1	4805660	HMSMTVYXTGWDNE-GFCCVEGCSA-N	259.305	2.672	0	50	CFAA	
CC(=O)Oc1ccccc1/C=C1/N=C2CCCCCN2C1=O	1408907	OPFXZFBQUCVXPB-SDNWHVSQSA-N	298.342	2.768	0	50	CFAA	
C[C@H](CCN1C[C@H]2C[C@@H](O)C[C@H]2C1)c1ccccc1	1775981845	JBCCSUJKNFYNJN-MXASKKJJSA-N	259.393	2.883	0	50	CFAA	
CC(C)N1C[C@@H](CN(C)Cc2ccccc2F)CCC1=O	1775983571	ZUBUGGXIFPLSPC-CQSZACIVSA-N	292.398	2.905	0	50	CFAA	
Cc1cc(C)c2nc(-c3cccnc3)oc(=O)c2c1	11027286	IFRNCSUUETYJBQ-UHFFFAOYSA-N	252.273	2.867	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1	11566326	RKWZZZFAHGCBGS-UHFFFAOYSA-N	295.294	2.802	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@]2(CCCN(CC3CC3)C2)C1	12718396	DHPGRTMIABHNOM-KRWDZBQOSA-N	276.424	2.677	0	50	CFAA	
CCCc1ccc(C(=O)NCCN2CCCCC2)cc1	16605430	QBVYWQXWYKQFAU-UHFFFAOYSA-N	274.408	2.855	0	50	CFAA	
COc1ccc(Br)c([C@@H]2CCCN2)c1	19505798	YGIHSRFFFWVFRQ-NSHDSACASA-N	256.143	2.882	0	50	CFAA	
Cc1noc(C)c1-c1cc(N2CCCCC2)ncn1	19595441	IHGRXRVFGPANLJ-UHFFFAOYSA-N	258.325	2.739	0	50	CFAA	
O=C(c1ccccc1)N1CCN(Cc2ccccc2F)CC1	19773578	AJCKEPBNQOKQCM-UHFFFAOYSA-N	298.361	2.784	0	50	CFAA	
Cc1cc(C)n(CCCN(C)Cc2cccc3ccnn23)n1	1857667825	YHTIOFNBQLKRTB-UHFFFAOYSA-N	297.406	2.670	0	50	CFAA	
COCc1cccc(NS(=O)(=O)Cc2ccccc2)c1	472199	KTRIYHZKMRNLND-UHFFFAOYSA-N	291.372	2.775	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CCC[C@H](c3ccccn3)C2)n1	408517855	OEEISZQWVAVJOM-AWEZNQCLSA-N	298.390	2.879	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1cccc(Cl)c1	2580918	BGMKFLAFNZFBBB-SNVBAGLBSA-N	285.727	2.990	0	50	CFAA	biogenic,in-vitro
O=C(c1cnns1)N1CCC[C@@]2(CC=CCC2)C1	114435336	PELFJNWHEPYWNQ-ZDUSSCGKSA-N	263.366	2.501	0	50	CFAA	
C[C@H]1C[C@H](O)CN1C(=O)NCc1cc2ccccc2s1	336050833	KKIYCPXPVBQMCM-JQWIXIFHSA-N	290.388	2.566	0	50	CFAA	
COC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1	16947615	CJWQBLCGSMIQJV-UHFFFAOYSA-N	256.257	2.838	0	50	CFAA	in-vitro
CCCc1ccc(CNc2n[nH]c(C)c2C(=O)NC)s1	902664094	HZAXLDYIXQYSAC-UHFFFAOYSA-N	292.408	2.704	0	50	CFAA	
Cc1ncc2c(n1)[C@@]1(CCCN(Cc3ccoc3)C1)CC2	1704312145	LLSIZYMMYROFBK-KRWDZBQOSA-N	283.375	2.858	0	50	CFAA	
Cc1ccc(F)c2oc(C(=O)NC3(CN)CCCC3)cc12	911798691	ABYOJMGCNZRJBG-UHFFFAOYSA-N	290.338	2.882	0	50	CFAA	
Cc1ccc(NC(=O)CN2Cc3c[nH]nc3[C@H](C)C2)cc1C	931458579	UNUDNLOGAQSTFC-CYBMUJFWSA-N	298.390	2.584	0	50	CFAA	
Cn1ccc2ccnc(C(=O)N3CCCC4(CC4)C3)c21	1875274281	CAAXIZQJCSWXQO-UHFFFAOYSA-N	269.348	2.590	0	50	CFAA	
CCCN(C)C(=O)c1cc2ccc(C(C)=O)cc2[nH]1	1875268480	OGRMVBDPKMQDPW-UHFFFAOYSA-N	258.321	2.853	0	50	CFAA	
CC(C)Cn1ccc(C(=O)N[C@@H](c2ccncc2)C2CC2)n1	890901948	UVXYHWVLEJEDEO-MRXNPFEDSA-N	298.390	2.815	0	50	CFAA	
CCOC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(F)cc1	2325783544	FXVGXOQDNOPLPV-CHWSQXEVSA-N	294.326	2.679	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1	132955	BOOALXTXGITZAL-INIZCTEOSA-N	297.310	2.668	0	50	CFAA	
CN(C)CCC(O)(c1ccccc1)c1ccccc1	189717	MUMQBHMGYFNLPO-UHFFFAOYSA-N	255.361	2.874	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)N(c1ccccc1)C2	324887	RFQNQDUYEPKJMR-UHFFFAOYSA-N	269.300	2.864	0	50	CFAA	
CCc1cc(=O)oc2c(C)c(OCC(C)=O)ccc12	455063	VSYZDEDYMIEROP-UHFFFAOYSA-N	260.289	2.632	0	50	CFAA	biogenic
CCN(CC)C(=O)CSc1nc2cc(C)ccc2[nH]1	466714	BXMKPSYLZXIPTE-UHFFFAOYSA-N	277.393	2.832	0	50	CFAA	
C1CCN(CCCNC2C3CC4CC(C3)CC2C4)C1	1821711	NRCPSSPRJLREJB-UHFFFAOYSA-N	262.441	2.887	0	50	CFAA	
CN1CCC[C@]2(CCCN2Cc2cccc(F)c2F)C1=O	2356144174	LVAFFROHFJSWFJ-INIZCTEOSA-N	294.345	2.552	0	50	CFAA	
Cn1nc(C(=O)N=c2cc(C(C)(C)C)o[nH]2)c2ccccc21	2356167296	WATYNMKYMWYHBR-UHFFFAOYSA-N	298.346	2.533	0	50	CFAA	
C[C@H](CN1CCCCC1)OC(=O)c1cccc(F)c1	4804208	HFPPAMJHFMDHBC-GFCCVEGCSA-N	265.328	2.857	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)NCc2ccncc2)c(C)c1	4973521	JRQKTYIPFPPZCW-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)[C@H]1C[C@H]2CC[C@H]1C2	101836433	LMZHJGJBWNADBA-NHCYSSNCSA-N	259.305	2.790	0	50	CFAA	
c1ccc(CN2CCC(NCc3ccncc3)CC2)cc1	57755516	PSWYABGKEQRYQM-UHFFFAOYSA-N	281.403	2.836	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2	103408818	KQRIYJDHAKEADO-SGMGOOAPSA-N	299.823	2.948	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2COc3ccccc32)s1	58725912	KPCNUZCGDUFVHE-NSHDSACASA-N	259.330	2.920	0	50	CFAA	
CN(C)Cc1ccc(Oc2ccc(CN)cc2)cc1	67605832	ZXNSWLSGEDNFEG-UHFFFAOYSA-N	256.349	2.999	0	50	CFAA	
Cn1cccc1[C@H]1CCCCN1C(=O)[C@H](O)c1ccccc1	120246848	SDELJXNJEKZDHQ-IAGOWNOFSA-N	298.386	2.812	0	50	CFAA	
CN1CCC[C@@H](CCNC(=O)C(C)(C)c2ccccc2)C1	67435192	FOKWVTLCHXKNQQ-HNNXBMFYSA-N	288.435	2.812	0	50	CFAA	
CC1CCN(CCCc2noc([C@@H]3CC[C@@H](C)O3)n2)CC1	129336923	XJQXPNCHVRDTNE-KGLIPLIRSA-N	293.411	2.974	0	50	CFAA	
CN(C(=O)c1ccc(=O)[nH]c1)[C@H]1CCCc2ccccc21	37493521	MOAUFPXGBZPMBS-HNNXBMFYSA-N	282.343	2.525	0	50	CFAA	
CC(=O)c1oc2ccccc2c1NC(=O)Cc1cnn(C)c1	154075452	HABKFXBMTKPHMI-UHFFFAOYSA-N	297.314	2.550	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)N[C@@H]1CN(C3CC3)C[C@@H]1C)C2	361551068	UMSWECZPKNAKIF-SUMWQHHRSA-N	299.418	2.503	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](C)CN2CCn2ccnc2)c1	241316693	LUBNCXLQDUSJGG-YOEHRIQHSA-N	285.391	2.975	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)Cc2cccc(O)c2)C1	77377331	CWPGUHHLPJSQNQ-AWEZNQCLSA-N	291.391	2.600	0	50	CFAA	
CC[S@](=O)[C@H]1CCCC[C@H]1NC1Cc2ccccc2C1	241588306	PBUJFFYRTVJLAV-UWVAXJGDSA-N	291.460	2.823	0	50	CFAA	
CCOC(=O)C(C)(C)CC(=O)N[C@@H]1CC12CCCCC2	242304964	YTQZFEKCUBIYJJ-GFCCVEGCSA-N	281.396	2.805	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1ccc2[nH]ccc2c1	215487678	DOHPMEFDEWINIF-SECBINFHSA-N	282.347	2.999	0	50	CFAA	
O=C(c1ccoc1)N1CCC(Cc2cccnc2)CC1	336323627	DQWUWHRNYJPMTJ-UHFFFAOYSA-N	270.332	2.770	0	50	CFAA	
Nc1ccccc1CCCN1CC[C@H](N2CCCCC2)C1	228141714	ZSBVTTCUYBOVJZ-KRWDZBQOSA-N	287.451	2.762	0	50	CFAA	
Cc1cc2cc(C(=O)N[C@H]3C[C@@H]4OCC[C@H]34)ccc2o1	222874031	FSWCCCPAVIQRHX-IPYPFGDCSA-N	271.316	2.648	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)c1ccoc1C	222407865	XPJSGPPHLXCQSC-GFCCVEGCSA-N	251.326	2.619	0	50	CFAA	
O=C(O)C1CCC(c2cc3cccnc3c(O)n2)CC1	95698527	OWSXWHNZDIBYJW-UHFFFAOYSA-N	272.304	2.694	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)c1nccc(-c2cccnc2)n1	96132002	AGBBQEDAZZJZDJ-OAHLLOKOSA-N	298.390	2.934	0	50	CFAA	
Cc1ccccc1[C@H]1CCN(CCNc2ccncn2)C1	91745996	IIBFEKKRCMHWKH-HNNXBMFYSA-N	282.391	2.686	0	50	CFAA	
C[C@@H]1[C@]23[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@@H]%10[C@H]7[C@@H]5[C@H]5[C@@H]4[C@H]4[C@@H]([C@H]9[C@H]([C@H]8[C@@H]62)[C@]413)[C@H]%105	257355995	FBQPEZTUSHDPHE-YOYYNMIQSA-N	286.418	2.850	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)COc2cccc(Cl)c2)[nH]1	534661163	XUKCXXCYLMLAIX-JTQLQIEISA-N	293.754	2.628	0	50	CFAA	
CCCOc1ccc(-c2ccnn2CC)cc1CO	534655915	QDLKQVIAYQBFOY-UHFFFAOYSA-N	260.337	2.851	0	50	CFAA	
Cn1nc(CN[C@@H]2CCSC2)c2c(Cl)cccc21	534590917	LSTGBRNWXTYRPP-SECBINFHSA-N	281.812	2.822	0	50	CFAA	
CCc1cccc(NC(=O)N2CCO[C@H](CCOC)C2)c1	299768503	OYXSBQBUWOODRK-OAHLLOKOSA-N	292.379	2.518	0	50	CFAA	
CCOc1ccc(-c2cc(CNC(C)C)[nH]n2)cc1	725264791	XLDSDLLBHHZDFA-UHFFFAOYSA-N	259.353	2.973	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)c2ccc(F)c(OC)c2)C1	584903830	BCMGOWVPXLBZSX-GFCCVEGCSA-N	295.354	2.723	0	50	CFAA	
O=S(=O)(c1ccc(Cl)c(Cl)c1)[C@H]1CCOC1	585136398	DSDWKDJGYRNWDQ-QMMMGPOBSA-N	281.160	2.556	0	50	CFAA	
CCC[C@H](C)OC(=O)[C@@H]1[C@@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904239	BTEALFIJFVCMEU-RSPOJEKHSA-N	268.353	2.696	0	50	CFAA	
Cc1cc(O)ccc1C(=O)N(C)CCN(C)C1CCCC1	584888489	SGLPECJTBBLUTE-UHFFFAOYSA-N	290.407	2.647	0	50	CFAA	
Oc1ccc(CCN[C@@H]2CCN(c3ccccc3)C2)cc1	674879187	BAPNUQRLPCBGAO-MRXNPFEDSA-N	282.387	2.803	0	50	CFAA	
Cc1nc2ccc(CN[C@@H](C)CCn3cccn3)cc2[nH]1	670473362	TZQGJXXCWXKCGS-LBPRGKRZSA-N	283.379	2.636	0	50	CFAA	
CCn1cc2c(C(=O)OC)cc(Br)cc2n1	168966916	DASDMUQCZLRJJD-UHFFFAOYSA-N	283.125	2.605	0	50	CFAA	
Cc1nnc([C@H](C)S(=O)(=O)c2ccc(C)c(C)c2)s1	276956551	UXAPVBLZUNRYGV-JTQLQIEISA-N	296.417	2.998	0	50	CFAA	
CC(=O)c1ccc(C(=O)NC2(CO)CCC(C)CC2)cc1	170079295	GUTDBWRCYMUMLJ-UHFFFAOYSA-N	289.375	2.560	0	50	CFAA	
Oc1ccc2nc(CSC3CCOCC3)oc2c1	408515023	JULUWYZIPCNSDS-UHFFFAOYSA-N	265.334	2.946	0	50	CFAA	
O=C(O)CC1(CN2CCc3c([nH]c4ccccc34)C2)CC1	569228983	GEWOGJCXWJUCMW-UHFFFAOYSA-N	284.359	2.781	0	50	CFAA	
Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)c(C)c1	675971535	ZJBGUTHOXIQQRL-UHFFFAOYSA-N	275.348	2.630	0	50	CFAA	
O=C(CCc1nc2cnccc2[nH]1)N1C[C@@H]2CCCC[C@H]2C1	583184270	DBHYBNOQDBDONW-STQMWFEESA-N	298.390	2.539	0	50	CFAA	
COCCSCc1cnc(SC(F)(F)F)n1C	585118833	DSHWNUFXGPKODZ-UHFFFAOYSA-N	286.344	2.912	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1C	30335	KBMVNAAQGSLUNE-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
CN(Cc1ccc2nsnc2c1)c1noc(C2CC2)n1	1529113518	FVODQUSJFFNITQ-UHFFFAOYSA-N	287.348	2.588	0	50	CFAA	
COc1cccc(NC(=O)COc2ccccc2F)c1	3203375	LJMISJMYZNATKO-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
CCc1nnc(NC(=O)OCc2ccccc2)s1	471415	COOIDYWOQWJGGS-UHFFFAOYSA-N	263.322	2.849	0	50	CFAA	
Cn1c(NCc2ccc(F)c(F)c2)nnc1C1CC1	656777254	GBVOVNDMKDOGCA-UHFFFAOYSA-N	264.279	2.583	0	50	CFAA	
C[C@H]1Cc2cc(-n3ccnc3-c3cncnc3)ccc2O1	1772818740	KIGUQPNCSVOEBA-NSHDSACASA-N	278.315	2.653	0	50	CFAA	
c1ccc(N[C@H]2CCCN(CCCn3cccn3)C2)cc1	15071214	VPKKREYOYBSJGW-KRWDZBQOSA-N	284.407	2.850	0	50	CFAA	
O=S(=O)(Cc1cccc(Cl)c1)N1CCCCC1	16579175	XIGJTICVKVMGTL-UHFFFAOYSA-N	273.785	2.656	0	50	CFAA	
C[C@H]1CN(C(=O)C(C)(C)C)[C@H](C)CN1C(=O)C(C)(C)C	17008894	HMORPXYMBVAYSU-TXEJJXNPSA-N	282.428	2.526	0	50	CFAA	
CC(C)CC(=O)N1CCN(C2CCC(C)CC2)CC1	19789316	PMIHDOIISUXYQW-UHFFFAOYSA-N	266.429	2.755	0	50	CFAA	
O=C(N[C@H]1C=CCC1)c1ccc2cccc(F)c2n1	1857703346	IYTKGECRIAUVRR-NSHDSACASA-N	256.280	2.822	0	50	CFAA	
COc1cccc(-c2nccn2C2CCOCC2)c1	1857728327	XAGRYIHDRCYYGG-UHFFFAOYSA-N	258.321	2.910	0	50	CFAA	
O=C(CC1CCNCC1)NC1(c2ccc(Cl)cc2)CC1	237657997	LXUXPJWTNBWESZ-UHFFFAOYSA-N	292.810	2.835	0	50	CFAA	
Cc1csc2ncnc(NC[C@@H](C(=O)O)C3CCC3)c12	662903020	SLJUVDKDQOYTRW-SNVBAGLBSA-N	291.376	2.913	0	50	CFAA	
Cn1ccc(NC(=O)N2CCC[C@H](Nc3ccccc3)C2)n1	150879907	VFKNWMBUWMFEJG-AWEZNQCLSA-N	299.378	2.529	0	50	CFAA	
CCc1csc([C@@H](C)NC(=O)c2c[nH]cc2C)n1	585088012	HEKLQFZYHAZQOT-SECBINFHSA-N	263.366	2.833	0	50	CFAA	
O=C(CCc1cscn1)N1CCCC[C@H]1c1ncc[nH]1	263789657	WZIZMVGOHGWUJM-LBPRGKRZSA-N	290.392	2.553	0	50	CFAA	
Cc1ccnc(N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1	265493487	GRJQZFLHYWMLFB-CQSZACIVSA-N	297.358	2.898	0	50	CFAA	
C[C@@H]1CCCCN1c1cc(C(=O)N(C)CC2CC2)ccn1	1875255067	IJLQWWGUVIWIKN-CYBMUJFWSA-N	287.407	2.942	0	50	CFAA	
Clc1ccc(-n2ncc(CN[C@@H]3CC[C@@H]4C[C@H]43)n2)cc1	1875264807	ILDPBCJAZZVKKW-VCTAVGKDSA-N	288.782	2.809	0	50	CFAA	
CN(C)Cc1ccc(-c2ccnc3c2cnn3C)cc1	1875309479	YFSATCZVOJETHX-UHFFFAOYSA-N	266.348	2.697	0	50	CFAA	
C=CC(=O)N1CCN([C@H](c2ccccc2)C(F)(F)F)CC1	888102299	KLDCZKUXMKCOTK-CQSZACIVSA-N	298.308	2.620	0	50	CFAA	
CC(=O)N(C)Cc1cn(-c2cccc(Cl)c2Cl)nn1	899732672	ILJFFJGUPCMNGU-UHFFFAOYSA-N	299.161	2.552	0	50	CFAA	
CC(C)=CCC[C@H](C)NCC1CCS(=O)(=O)CC1	32541213	VGNOFIWQWBMWNU-ZDUSSCGKSA-N	273.442	2.536	0	50	CFAA	
COc1ccc(OCCN(C)C[C@H]2CCCCO2)cc1	61784257	SQZLGXOYWQNKCE-MRXNPFEDSA-N	279.380	2.575	0	50	CFAA	
O=c1cncc(-c2ccc(F)cc2C(F)(F)F)[nH]1	400260830	HXZCHUGEXDVHIH-UHFFFAOYSA-N	258.174	2.595	0	50	CFAA	
CCOC(=O)c1cnc(N(C)[C@H](C)c2ccccn2)s1	408524695	XVNINUCRMDUDRO-SNVBAGLBSA-N	291.376	2.912	0	50	CFAA	
Cc1cc(CN2CCC[C@@H](C)[C@H]2C(=O)O)cc(C)c1O	424413887	GKFWOAHXGBUEMJ-YGRLFVJLSA-N	277.364	2.694	0	50	CFAA	
Cc1cccc(C(=O)N(CCC(=O)O)CC2CC2)c1Cl	683305082	YAWUBRWFRNIYIJ-UHFFFAOYSA-N	295.766	2.975	0	50	CFAA	
COc1cccc(C=O)c1OCCN1CCC[C@@H](C)C1	4870272	YQYKMDDGMPMRAN-CYBMUJFWSA-N	277.364	2.618	0	50	CFAA	
N[C@H]1CCC[C@H]1CNC(=O)NC1CCCCCCC1	2325752561	VPKDUYNZLYNKPW-JSGCOSHPSA-N	267.417	2.526	0	50	CFAA	
Cc1nnc([C@H]2C[C@@H](NC3CCC(O)(C(C)C)CC3)C2)o1	2325775538	FGCPTYXHJXKUCQ-RGFKMBGESA-N	293.411	2.543	0	50	CFAA	
Cc1cc(C)n(C(=O)c2ccc(NC(=O)C3CC3)cc2)n1	38580	AJYNZXMQANAJHO-UHFFFAOYSA-N	283.331	2.537	0	50	CFAA	
O=C(O)CN(Cc1ccccc1)Cc1ccccc1	158317	QDWVRVNMKUFQJL-UHFFFAOYSA-N	255.317	2.773	0	50	CFAA	
COc1ccccc1[C@@]1(CC(=O)O)CCOC(C)(C)C1	201893	PEYISLNVIWVSIF-MRXNPFEDSA-N	278.348	2.997	0	50	CFAA	biogenic
Cc1ccc(Cn2cnc3ccccc3c2=O)cc1	387043	ZYYIHKICYGZIMH-UHFFFAOYSA-N	250.301	2.753	0	50	CFAA	
CCc1ccnc(NC(=O)COc2cccc(OC)c2)c1	2356134964	KMZPWZANSBTCCZ-UHFFFAOYSA-N	286.331	2.670	0	50	CFAA	
CCCCOCCOC(=O)c1ccc(N(C)C)cc1	2516106	PAAVDLDRAZEFGW-UHFFFAOYSA-N	265.353	2.726	0	50	CFAA	
CCOc1ccc(-c2cnc3c(OC)nccn23)cc1	2356139100	ABHVLKYYXDHQMA-UHFFFAOYSA-N	269.304	2.804	0	50	CFAA	
COc1ccc(OCCOCCN2CCC(C)CC2)cc1	2957386	XCDFQQOHKHPUBE-UHFFFAOYSA-N	293.407	2.823	0	50	CFAA	
Cc1nnc(NC(=O)CCCc2ccccc2)s1	2990705	KXJWFIUKXRGJNL-UHFFFAOYSA-N	261.350	2.808	0	50	CFAA	
c1nc(CC2CC2)c(-c2cnc(N3CCOCC3)s2)o1	2356156437	BPHZPSJPZRHCKB-UHFFFAOYSA-N	291.376	2.587	0	50	CFAA	
CCCc1nnc(NC(=O)Cc2ccc(OC)cc2)s1	6729172	KZECZOPURYBDRY-UHFFFAOYSA-N	291.376	2.680	0	50	CFAA	
Cc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12	8670105	QOZSGXJAXZWMTC-UHFFFAOYSA-N	292.360	2.783	0	50	CFAA	
CCCCOC(=O)Cc1c(O)nc2ccccc2c1O	8772840	UEWCTIWISWJQKZ-UHFFFAOYSA-N	275.304	2.532	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccc(Br)cn1	9096391	LHJMFFKVXROWOC-UHFFFAOYSA-N	257.131	2.829	0	50	CFAA	
Cc1sc2nc(CN3CCOCC3)nc(Cl)c2c1C	20267728	IFNLFJLUYQMTKG-UHFFFAOYSA-N	297.811	2.794	0	50	CFAA	
O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2	100738727	UQWJKJRHEUOMQF-TUVASFSCSA-N	297.329	2.523	0	50	CFAA	
O=C(O)COc1ccc(Br)c(Cl)c1	118061079	HAUHNCHOZRUXRI-UHFFFAOYSA-N	265.490	2.566	0	50	CFAA	
Cc1[nH]c2ccc(F)cc2c1CCN1CCc2n[nH]cc2C1	20878027	METHNZKXPBCXSW-UHFFFAOYSA-N	298.365	2.939	0	50	CFAA	
C[C@H]1CC[C@@]2(CCN(C(=O)c3cccc4nn[nH]c34)C2)C1	119149143	NNLUHUAQMQICRM-MEDUHNTESA-N	284.363	2.610	0	50	CFAA	
Cc1cccc(-c2ncc(CN(C)Cc3ncc[nH]3)cn2)c1	65406997	ZAAFYYBGCBHLKD-UHFFFAOYSA-N	293.374	2.807	0	50	CFAA	
CC[C@H](C(=O)N(C)Cc1sccc1C)n1cccn1	67654625	QXHXRGPYDBUDQF-GFCCVEGCSA-N	277.393	2.863	0	50	CFAA	
CCCOC(=O)c1ccccc1C(=O)OCCC	1706878	MQHNKCZKNAJROC-UHFFFAOYSA-N	250.294	2.820	0	50	CFAA	biogenic,in-vitro
COC(=O)[C@@H](C)n1nc(C(F)(F)F)cc1C1CC1	2534348	KLBGPEIATSXFQL-ZCFIWIBFSA-N	262.231	2.513	0	50	CFAA	
CC(C)C[C@H](C)n1nccc1NC(=O)N1CC(C)C1	331785230	ONYSZCKZUYZDKK-LBPRGKRZSA-N	264.373	2.974	0	50	CFAA	
CC(C)(C)n1cnc(=NC(=O)c2ccc3c(c2)CCC=C3)[nH]1	329115975	SZFMOKTVAZBHJH-UHFFFAOYSA-N	296.374	2.667	0	50	CFAA	
C[C@@H]1CN(c2nc3ccccc3o2)C[C@@]2(CCCOC2)O1	253431360	RGAVNBIOVNHLHD-MLGOLLRUSA-N	288.347	2.602	0	50	CFAA	
CSCc1cc(C(=O)N2C[C@H](C)N[C@H](C)C2)ccc1F	153716448	PMYDHZCOKITPBP-PHIMTYICSA-N	296.411	2.511	0	50	CFAA	
c1nc(NC2CC2)cc(N[C@H]2CCCC23CCOCC3)n1	334027957	ITJPENLLVJSAFO-ZDUSSCGKSA-N	288.395	2.812	0	50	CFAA	
CN(C(=O)[C@H]1CC12CCCCC2)[C@@H]1CN2CCC1CC2	335476162	FATAWYGFXCPYBP-HUUCEWRRSA-N	276.424	2.509	0	50	CFAA	
Cc1cc(NCCCN(C)c2ccccc2)n2nccc2n1	72421588	IOVQPDBWPMIDCA-UHFFFAOYSA-N	295.390	2.976	0	50	CFAA	
c1ccc(C2CCN(c3ncnc4[nH]ccc34)CC2)nc1	378259234	KXXYIIVGOKYWME-UHFFFAOYSA-N	279.347	2.737	0	50	CFAA	
COC(=O)CN1CCCC[C@@H]1c1ccc(F)cc1	72162555	WNNQNLDVRKAPJX-CYBMUJFWSA-N	251.301	2.526	0	50	CFAA	
CCn1nc(-c2cccc3cccnc23)nc1N(C)C	426430908	AENKXGANCHMPTL-UHFFFAOYSA-N	267.336	2.579	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3CCOC(C)(C)C3)n2)nn1	82148557	SEPUZYBDGLSCQZ-SNVBAGLBSA-N	274.324	2.508	0	50	CFAA	
O=C(O)[C@@H]1CN(C2CCCC2)C[C@H]1c1cccc(F)c1	92107252	OSNWWNXDMGWWEK-LSDHHAIUSA-N	277.339	2.868	0	50	CFAA	
CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccoc1)C2	91462007	CBXRQYJPZBSKCM-JKSUJKDBSA-N	288.391	2.669	0	50	CFAA	
CCc1ccccc1CN1CC[C@@](O)(COC)C(C)(C)C1	91636552	QDFSJTMKDVQCRU-GOSISDBHSA-N	291.435	2.858	0	50	CFAA	
C[C@H]1C[C@H](N)CCN1C(=O)/C=C/c1cc2ccccc2o1	237613315	CMFHPHBJOJPAGZ-XFUXEANSSA-N	284.359	2.784	0	50	CFAA	
CCc1cc(NC(=O)N2CCC[C@](C)(O)C2)ccc1C	181974640	RGWDSIFTKMETQJ-INIZCTEOSA-N	276.380	2.936	0	50	CFAA	
Cc1cccc2nc(CN[C@@H]3CCCSC3)[nH]c12	534662394	JXPRSYYTMOGCRD-LLVKDONJSA-N	261.394	2.857	0	50	CFAA	
CC[C@H](OC1CCCCC1)C(=O)Nc1cnccc1CO	298159026	DLLHAEGWGVTMKI-HNNXBMFYSA-N	292.379	2.640	0	50	CFAA	
CCN(C(=O)CCCC(=O)O)c1ccc2[nH]ccc2c1	585134139	FUKHSOQRKRCLCT-UHFFFAOYSA-N	274.320	2.776	0	50	CFAA	
Cc1nc(C2(c3ccccc3)CCCCC2)n(CCO)n1	670448985	DSEHMGIVEFHNRK-UHFFFAOYSA-N	285.391	2.829	0	50	CFAA	
COC(=O)c1ccnc(N2CCCC[C@@H]2CC2CCC2)n1	1548519292	XDVDNBRVUSUIJC-CYBMUJFWSA-N	289.379	2.812	0	50	CFAA	
O=C(Cc1ccc2c(c1)CCCC2)Nc1cncnc1	274320757	KCDYJJZKCMFJIH-UHFFFAOYSA-N	267.332	2.537	0	50	CFAA	
CCC1(O)CCN(Cc2ccc(C)c(OC)c2)CC1	278181276	HADYLPBBOFOAEW-UHFFFAOYSA-N	263.381	2.741	0	50	CFAA	
COc1cc(C)c(NC(=O)Nc2cc(C)n[nH]2)cc1F	192310058	OGKZUSGGWMBJJP-UHFFFAOYSA-N	278.287	2.818	0	50	CFAA	
OC[C@@H]1CC[C@H](Nc2ncc(F)c(-c3ccsc3)n2)C1	583802346	UNXOBNGMQBZVDY-KOLCDFICSA-N	293.367	2.917	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NC(=O)c1c(F)ccnc1F	585090995	KNRMJRKIUGVVCF-VHSXEESVSA-N	286.347	2.764	0	50	CFAA	
COc1ccc2c(c1)CCN(Cc1cscn1)CC2	95383748	HOJDCCSMYAHQHA-UHFFFAOYSA-N	274.389	2.753	0	50	CFAA	
CC[C@H]1OCC[C@@H]1NC(=O)c1ccc2c(c1)CCCC2=O	1615002933	QDFMJHLZJNMJFK-GOEBONIOSA-N	287.359	2.503	0	50	CFAA	
NCC[C@@H]1CCCN(C(=O)c2cccn2C2CCCC2)C1	1615053491	YKTUZIFRNZSIAN-AWEZNQCLSA-N	289.423	2.804	0	50	CFAA	
Cc1nc(C)c(F)c(N2CCC(c3cnco3)CC2)n1	1615547400	ABONSQHDTALNRK-UHFFFAOYSA-N	276.315	2.605	0	50	CFAA	
COc1ccc(NC(C)(C)C(=O)N2CC[C@H]2C)cc1	1506419179	ZVDFCSLFSDUKDA-LLVKDONJSA-N	262.353	2.507	0	50	CFAA	
Cc1nnc(NC(=O)c2ccc(F)cc2Cl)s1	3325819	JEWHQYZAAXRFPD-UHFFFAOYSA-N	271.704	2.891	0	50	CFAA	
c1ccc([C@@H]2Cc3nnc(C4CCOCC4)n3C2)cc1	1800410146	ONWFNLCPNDXFDQ-CQSZACIVSA-N	269.348	2.512	0	50	CFAA	
Cc1ncsc1CN(C)[C@@H](C(=O)O)c1ccsc1	652409361	QPUIMFRNIZPCDB-LLVKDONJSA-N	282.390	2.771	0	50	CFAA	
C[C@@H](CCN1C[C@H]2C[C@@H](O)C[C@H]2C1)c1ccccc1	1775981843	JBCCSUJKNFYNJN-LLLHUVSDSA-N	259.393	2.883	0	50	CFAA	
CC[C@@H](C)N1CCN(Cc2ccccc2F)CC1	19499945	NJXHPFZFRCTUGC-CYBMUJFWSA-N	250.361	2.742	0	50	CFAA	
Cc1cc(C)c2c(O)nn([C@@H]3C[C@H](C)N(C)C[C@@H]3C)c2n1	5179477	DNSOMCZSWHTTIF-WCFLWFBJSA-N	288.395	2.655	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccccc2)cc1	5856311	DETHFWSPZSSQOM-UHFFFAOYSA-N	255.317	2.804	0	50	CFAA	
c1ccc(CCC[C@H]2CN(c3cnccn3)CCO2)cc1	12432311	ALKXRKBDPUGXEY-INIZCTEOSA-N	283.375	2.705	0	50	CFAA	
Cc1ccc(COC[C@H](O)CN2CCC[C@@H](C)C2)cc1	16578867	AXOOJLOJCMLUJF-NVXWUHKLSA-N	277.408	2.604	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2ccc(C)cn2)cc1	16603861	XMZMDELQEZVGQD-UHFFFAOYSA-N	270.332	2.970	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)NC(C)(C)COCc2ccccc2)O1	225598100	PHJBLYFPCHNGET-UKRRQHHQSA-N	291.391	2.666	0	50	CFAA	
Cc1nccc(NC(=O)N[C@@]2(C)CCOc3ccccc32)n1	930838447	RMXHUXIYDBXPFO-INIZCTEOSA-N	298.346	2.604	0	50	CFAA	
C=Cc1csc(NC(=O)c2ccc(NC(C)=O)cc2)n1	1875255941	KKNDZHWTEDSWIQ-UHFFFAOYSA-N	287.344	2.997	0	50	CFAA	
O=C1CCCc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc21	1875381608	ASBGAYIEIWBPCP-KSSFIOAISA-N	271.360	2.679	0	50	CFAA	
O=C(O)[C@@H]1CCCO[C@H]1c1cnn(CC2CCCC2)c1	888076469	NPGYPWQNIJOBPG-KGLIPLIRSA-N	278.352	2.626	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCOc2c(Cl)cccc21	888098394	BYXHSARLXQOLNL-LLVKDONJSA-N	251.713	2.856	0	50	CFAA	
O=C(OCC1CCCCC1)N1CCC[C@H](c2nc[nH]n2)C1	1775988321	MWFNKCBSUSWVRU-ZDUSSCGKSA-N	292.383	2.701	0	50	CFAA	
Cn1c(N[C@@H](CN)C2CCCCC2)nc2ccccc21	155836926	ZMEHTPIDLHYZCA-AWEZNQCLSA-N	272.396	2.893	0	50	CFAA	
O=C(c1ccc(Cl)s1)N1CCC[C@@]2(CCNC2)C1	289090104	BMHRSULLMHDCCJ-ZDUSSCGKSA-N	284.812	2.617	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)no1)C[C@H]1CCOC1	72150243	CGFUOJDCFJZGDC-CYBMUJFWSA-N	272.348	2.810	0	50	CFAA	
CN(CC[C@@H]1CC1(F)F)Cc1noc(C2CCC2)n1	670448115	DJPILVLVBURPTF-SNVBAGLBSA-N	271.311	2.814	0	50	CFAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2cccnc2)c1	6305652	LRRRDHQIZPFRFJ-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)CC[C@@H](C)N)cc2)c1C	2325795752	WUEDEPCGHMIABY-LLVKDONJSA-N	286.379	2.555	0	50	CFAA	
NCC1CC(CC(=O)N2CC[C@H](c3ccccc3F)C2)C1	2325797715	NWUBEUCEIQNQIU-RUXDESIVSA-N	290.382	2.517	0	50	CFAA	
CC1(C)C[C@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CN1	2325849579	UDPTWUMUCRUDLG-YDHLFZDLSA-N	290.382	2.576	0	50	CFAA	
CC(=O)Nc1ncc2c(n1)C[C@H](c1ccc(C)cc1)CC2=O	69779	OMXNJIKVGGNECR-ZDUSSCGKSA-N	295.342	2.656	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1Br	70616	WEHGXHAEMRDSAH-LLVKDONJSA-N	298.180	2.666	0	50	CFAA	
COc1ccc(CC(=O)N[C@@H]2CCCC[C@@H]2C)cc1	312651	NCQHBODHZWAFKO-SWLSCSKDSA-N	261.365	2.933	0	50	CFAA	
O=C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1	394687	YZRCTUCUGYQYOS-UHFFFAOYSA-N	281.355	2.949	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2ccccc2C=O)cc1	471046	ORSXVDXFBGUMIE-UHFFFAOYSA-N	260.314	2.640	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc3c(c2)OCCO3)c(CO)c1	2356137748	XVJQHPYFYWZTOV-UHFFFAOYSA-N	299.370	2.679	0	50	CFAA	
O=C(O)[C@@H]1CCCN(Cc2cccc(Cl)c2)C1	2732005	XRSUIBQVHPLBDQ-LLVKDONJSA-N	253.729	2.637	0	50	CFAA	
COCc1nnc(NC(=O)C[C@H](C)c2ccccc2)s1	4197501	QDZZVZSHVRUHGF-JTQLQIEISA-N	291.376	2.817	0	50	CFAA	
CC[C@H](C)N1C(=O)C(=O)N(c2ccc3ccccc3c2)C1=O	4948604	PFSXZGPLTGCULX-NSHDSACASA-N	296.326	2.934	0	50	CFAA	
COC(=O)c1ccc(CN2C[C@@H](C)C[C@H](C)C2)cc1	4985806	NGVRRFNTLUICMV-STQMWFEESA-N	261.365	2.951	0	50	CFAA	
O=c1[nH]cnc2c1sc(=S)n2-c1ccccc1	8609558	HRMVDGHIMMJLMB-UHFFFAOYSA-N	261.331	2.505	0	50	CFAA	
Cc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1	9034200	KJFKVJWQWYYKKP-UHFFFAOYSA-N	276.361	2.558	0	50	CFAA	
CC(C)[C@H](NCc1ccn(C)c1)c1nc(C2CC2)no1	125488923	IZDILEKZPMRSSQ-ZDUSSCGKSA-N	274.368	2.772	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)CCc1ccccc1	406951692	JXCJRADWFPQWBL-OCCSQVGLSA-N	278.396	2.860	0	50	CFAA	
Cc1cc(CNC2(Cc3ccccc3)CC2)nc(N(C)C)n1	252509976	YZKFZGPYXNPEDO-UHFFFAOYSA-N	296.418	2.716	0	50	CFAA	
CCN1CCC(NC[C@H]2CCO[C@@H]2c2ccccc2)CC1	328635112	UMFDCHPGGPLEKN-SJLPKXTDSA-N	288.435	2.838	0	50	CFAA	
S=C(Nc1ccccc1)n1cc(Br)cn1	2743365	QCQZEZSBNRBICP-UHFFFAOYSA-N	282.166	2.891	0	50	CFAA	
Cc1cccc(OC2CN(Cc3c(C)nn(C)c3C)C2)c1	72164410	ZWDLMPPAOPGUFJ-UHFFFAOYSA-N	285.391	2.609	0	50	CFAA	
CCCn1ccnc1CN(C)Cc1ccc2c(c1)CN(C)C2	214959874	UFFFJUONRJQCQB-UHFFFAOYSA-N	298.434	2.871	0	50	CFAA	
C[C@@H]1CN(c2ccncc2Cl)C[C@]2(CCCOC2)O1	253424808	HOFYJEDVKMCTEX-RISCZKNCSA-N	282.771	2.509	0	50	CFAA	
CC[C@H](CNc1cc(C)nc2c(C)c(C)nn12)N(C)CC	72432555	RANPUAVRXYXUEM-CQSZACIVSA-N	289.427	2.797	0	50	CFAA	
Cc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3C)c1	72116000	OPYPWOKPEYSTKF-GFCCVEGCSA-N	255.321	2.511	0	50	CFAA	
Cc1occc1-c1nn2c(-c3ccccn3)nnc2s1	61720144	SIUXCIMDLYBHBB-UHFFFAOYSA-N	283.316	2.816	0	50	CFAA	
CCO[C@H]1C[C@H](N(C)CCC(=O)O)C12CCCCC2	236958813	MWETXIBFUUKWRJ-STQMWFEESA-N	269.385	2.521	0	50	CFAA	
CS(=O)(=O)Nc1ccc(-c2ncccc2Cl)cc1	32603567	NAHWFJCGLHPRQY-UHFFFAOYSA-N	282.752	2.774	0	50	CFAA	
O=C1Nc2ccccc2C12CCN(Cc1ccncc1)CC2	72162760	NODWTFQTXIVOEK-UHFFFAOYSA-N	293.370	2.568	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C	239352137	ABGKOUBIHOFNHY-IGQOVBAYSA-N	294.439	2.644	0	50	CFAA	
CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1	175850168	JEXCTRACEYURRW-NSHDSACASA-N	283.759	2.768	0	50	CFAA	
Cc1cc(NC(=O)c2ccc([C@H]3CCCN3)s2)no1	82039510	FMQUCUGZNRAOOQ-SECBINFHSA-N	277.349	2.721	0	50	CFAA	
CC/C=C\CCCN1CCCn2nc([C@@H](C)O)cc2C1	221374902	BDCOJKPIGAGNJA-ZRUQZJFASA-N	277.412	2.889	0	50	CFAA	
COCCCN1CCC[C@H](c2nccn2CC2CCC2)C1	95359296	MBFUOROPAUDQLO-INIZCTEOSA-N	291.439	2.899	0	50	CFAA	
CNc1ccc(C[C@@H]2COc3c(cccc3OC)C2)cn1	95359622	KZSROVOBOXPXCP-ZDUSSCGKSA-N	284.359	2.926	0	50	CFAA	
CCNc1ccc(C[C@@H]2COc3ccccc3C2)nn1	91643346	RGZMIAPXBGHLKI-GFCCVEGCSA-N	269.348	2.702	0	50	CFAA	
CCCCn1nc(C2CCOCC2)nc1[C@@H]1CCCO1	96162178	CCZUKDLKWNBBHL-ZDUSSCGKSA-N	279.384	2.824	0	50	CFAA	
CC[C@H](Nc1nccc(-c2cccnc2)n1)c1ccnn1C	97635014	YRHOKSCXMZARDG-ZDUSSCGKSA-N	294.362	2.835	0	50	CFAA	
NC(=S)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1	95952709	OAKHVZTYVJTFJN-UHFFFAOYSA-N	298.293	2.818	0	50	CFAA	
Cc1ccc(-c2ncccc2C(=O)N(C)C)c(F)c1	97785209	RQWDELYEMMGACH-UHFFFAOYSA-N	258.296	2.898	0	50	CFAA	
CC(C)COc1cc(F)cc(-c2nc3c([nH]2)CCNC3)c1	95356702	MJHJFKKPZWWRAO-UHFFFAOYSA-N	289.354	2.896	0	50	CFAA	
O=C(CCCc1nc([C@@H]2CCOC2)no1)c1ccccc1	96160950	WHYOXASHALXWOP-CYBMUJFWSA-N	286.331	2.779	0	50	CFAA	
Cc1cc(CNc2cc([C@H]3C[C@@H](N)C3)ncn2)ccc1F	244659566	HEZGSERJWIGPLI-BETUJISGSA-N	286.354	2.741	0	50	CFAA	
Cc1ncc(C(=O)N2CCCC[C@H]2c2cccn2C)c(C)n1	181527685	ICRWJYNLUYWWFA-INIZCTEOSA-N	298.390	2.799	0	50	CFAA	
CCC1(NS(=O)(=O)c2cc(C)oc2C)CCC1	183273124	YNEWOMFXTCXCKK-UHFFFAOYSA-N	257.355	2.507	0	50	CFAA	
CCCc1nc(C)c(CN[C@@H]2CCCOC2)s1	534651703	XSBOMXXBFAOSBV-LLVKDONJSA-N	254.399	2.673	0	50	CFAA	
CC[C@H](NC(=O)CCc1cn[nH]c1)c1ccc(F)cc1	822655538	DWIUMXKYAXRGPW-AWEZNQCLSA-N	275.327	2.749	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)NCc1cc(-c2cccnc2)no1	584898764	SJGRBLZPHFBMLS-GFCCVEGCSA-N	283.331	2.709	0	50	CFAA	
c1ccc(N2CC[C@@H](N3CCC(c4cc[nH]n4)CC3)C2)cc1	670440494	MSPPISQWLBJBCW-QGZVFWFLSA-N	296.418	2.868	0	50	CFAA	
COc1c(Cl)cc(Br)cc1/C=C\C(N)=O	675009147	GXIVZHOWUDJDRW-IHWYPQMZSA-N	290.544	2.610	0	50	CFAA	
CCc1nnc(CN(C)c2nc(C)nc3sccc23)o1	670455231	DHKORHWSQJJKGN-UHFFFAOYSA-N	289.364	2.582	0	50	CFAA	
CC[C@H]1C=CCN1S(=O)(=O)c1cc(OC)c(C)cc1C	952967516	HZZOSFSCBHGOSI-ZDUSSCGKSA-N	295.404	2.651	0	50	CFAA	
CC(C)Cc1nc(C(C)(C)N)n(-c2cccc(F)c2)n1	952975175	OJZYGPUZHYUQFH-UHFFFAOYSA-N	276.359	2.799	0	50	CFAA	
CCCC(=O)Nc1ccc(C)c(NC(=O)[C@H](C)OC)c1	952965781	AKRVUIXLZGEBBR-NSHDSACASA-N	278.352	2.707	0	50	CFAA	
CN(C[C@H]1CCC[C@H]1O)C(=O)c1ccc2ccccc2c1O	270133818	OTPRFAGOTDXVBR-CZUORRHYSA-N	299.370	2.778	0	50	CFAA	
Cc1cnccc1N1CCC(OC[C@H]2CCCO2)CC1	192672242	MVPBOIYNDUIAPB-OAHLLOKOSA-N	276.380	2.554	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CN1CCOC2(CCOCC2)C1	195560420	VQPBCXLSNVDNAQ-CABCVRRESA-N	267.413	2.694	0	50	CFAA	
CSC1(C(=O)Nc2ccn3cc(C)nc3c2)CCC1	598467974	BJNXLYGLUYDKDS-UHFFFAOYSA-N	275.377	2.867	0	50	CFAA	
CC[C@@H](CCNC(=O)OC(C)(C)C)N[C@@H](C)CCOC	1614652179	YRVYOXTYKAEIAV-STQMWFEESA-N	288.432	2.694	0	50	CFAA	
O=C(Cc1ccc(C(F)F)cc1)N[C@@H]1CCn2ccnc21	1615626227	ZXLGGOJSRMWPEE-GFCCVEGCSA-N	291.301	2.624	0	50	CFAA	
CN(CC1(CO)CCC1)c1nccc2ccccc12	1506406784	RQVRJFIXGPFVCX-UHFFFAOYSA-N	256.349	2.834	0	50	CFAA	
C[C@@H](Nc1ccc(C(F)(F)F)cn1)C(=O)N1CCCC1	228173285	RAXMICDSOKGBIZ-SECBINFHSA-N	287.285	2.523	0	50	CFAA	
FC(F)(F)c1ccc(I)cn1	25336466	GBAXFWLQMVBNMV-UHFFFAOYSA-N	272.995	2.705	0	50	CFAA	in-vitro
COC(=O)c1ccc2ncn(-c3ccccc3)c2c1	13782586	RIIGOZIXLFQUIQ-UHFFFAOYSA-N	252.273	2.812	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)Nc1ccccc1F	16578409	WCJITLGBQWQJEN-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
CC[C@@H]1C[C@H](n2ccnc2-c2cccc(C)n2)CCN1	1857697740	KNOHODOLWMDPQN-ZIAGYGMSSA-N	270.380	2.957	0	50	CFAA	
CCOC(=O)c1c(NC[C@@H](C)O)nc2ccccc2c1C	120493030	XDRFDMCAKHQWST-SNVBAGLBSA-N	288.347	2.513	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)NC(C)(C)c2cnn[nH]2)CC(C)(C)C1	585130242	LCNABMOCTRBFCH-GHMZBOCLSA-N	278.400	2.618	0	50	CFAA	
CN(C(=O)[C@@H]1CCOC2(CCCC2)C1)c1ccc(F)cn1	905883935	ZPJOQULSBOMHMC-GFCCVEGCSA-N	292.354	2.923	0	50	CFAA	
C[C@@H](O)c1ccc(-c2ccc3c(c2)CC[C@H](N)C(=O)N3)cc1	906186231	WRBFNCVHSFLKQT-BZNIZROVSA-N	296.370	2.619	0	50	CFAA	
CC1(C)CN(C(=O)c2cc3ccccn3c2)Cc2c[nH]nc21	1875285821	ARXKUPSGKSTBBF-UHFFFAOYSA-N	294.358	2.596	0	50	CFAA	
CCc1ccc(F)cc1C(=O)NC[C@H]1CC2(CC2)CO1	1875297222	HJUSWIGTFOUPFB-CYBMUJFWSA-N	277.339	2.687	0	50	CFAA	
NC(=O)[C@@H]1CCC[C@H](N[C@@H]2CCC[C@@H](C(F)(F)F)C2)C1	249285185	PAZDUNOFRLQDLK-WISYIIOYSA-N	292.345	2.741	0	50	CFAA	
CCNc1cc(CNc2ncc(Cl)cn2)ccn1	894870903	PEJYXKLDWZOERE-UHFFFAOYSA-N	263.732	2.569	0	50	CFAA	
c1nc(Cc2nc([C@H]3CCOC4(CCC4)C3)no2)cs1	897116240	BRUSFDIZJXBARV-JTQLQIEISA-N	291.376	2.934	0	50	CFAA	
O=C(CC[C@@H]1CCCN1)N[C@@H]1C[C@H]1C1CCCCC1	170055375	HKWZAZBROPAYQG-SOUVJXGZSA-N	264.413	2.604	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2OC(F)F)CCCO1	170766493	GGLRKRBMFIWAMW-NSHDSACASA-N	271.307	2.899	0	50	CFAA	
CC[C@@H]1CCCCN1[C@@H]1CC(=O)N(c2ccccc2)C1=O	78000	BBMNTDYLHOUHAS-UKRRQHHQSA-N	286.375	2.583	0	50	CFAA	
Cc1cc(C)c2c(O)nn([C@H]3CCOC(C)(C)C3)c2n1	5958169	KEDARAGILSGQPM-NSHDSACASA-N	275.352	2.884	0	50	CFAA	biogenic
O=C1Nc2ccc(NCCOC3CCC3)cc2C1(F)F	2325772663	LQKWNQULPHYHKJ-UHFFFAOYSA-N	282.290	2.712	0	50	CFAA	
CO[C@@H]1CC[C@H]1CC(=O)Nc1ccc2c(c1)CCCO2	2325804396	KLLCXLCFIIFYDR-GXTWGEPZSA-N	275.348	2.765	0	50	CFAA	
CC(C)(C)C[C@H](O)CNc1nc(C(F)(F)F)ns1	228786776	VWWQNCFSTTXQKH-LURJTMIESA-N	283.319	2.766	0	50	CFAA	
Cc1ccc2c(c1)c1c3n2CCN(C(N)=O)[C@@H]3CCC1	49940	DGUSFMGFVIXVRR-CQSZACIVSA-N	269.348	2.721	0	50	CFAA	
COc1ccccc1NC(=O)CSc1ccccn1	55158	IJAJRTCSKWBFAB-UHFFFAOYSA-N	274.345	2.821	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1	60603	JKNZNZPXDDOWOY-QWHCGFSZSA-N	273.332	2.909	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2nc(C)sc2S)cc1	1857800203	CLODZUPAJVFLEZ-UHFFFAOYSA-N	285.415	2.881	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1N	226987	DCDMWWYLMNQYHL-UHFFFAOYSA-N	270.288	2.528	0	50	CFAA	
CCC[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	234263	MCRTVLJNXKXHBA-QWHCGFSZSA-N	258.321	2.608	0	50	CFAA	
Cc1cc(OCC(=O)NCc2ccncc2)ccc1Cl	355410	KTWHAXAXBNECBJ-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)NCc1cccnc1	367313	NVVRWAONAIVGBJ-UHFFFAOYSA-N	278.714	2.733	0	50	CFAA	
COc1cc(CC(=O)OC(C)(C)C)cc(OC)c1OC	400531	RTXUWSFXEGMJIS-UHFFFAOYSA-N	282.336	2.597	0	50	CFAA	
OCCc1ccc(CCCc2ccc(CCO)cc2)cc1	409791	MIKYGCHUWSMOKU-UHFFFAOYSA-N	284.399	2.932	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)NCc2ccco2)cc1	468628	WVRBUVVEYMQBJE-UHFFFAOYSA-N	272.304	2.558	0	50	CFAA	
O=C(NC(=O)c1ccco1)OCc1ccccc1Cl	1793981	GKQYSZNNGCCSFR-UHFFFAOYSA-N	279.679	3.000	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)O	2567667	TUUQJNHCVFJMPU-NSHDSACASA-N	299.754	2.860	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@@H]2O	3977996	PROQIPRRNZUXQM-YLALRLGGSA-N	288.387	2.580	0	50	CFAA	biogenic,in-man
COc1ccc(-c2nc(-c3ccncc3)no2)cc1F	4672998	NWZTZELKQPGCGE-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
COCCn1c(S)nnc1-c1cccc(Cl)c1	4810933	YPCJOOHKPIXODL-UHFFFAOYSA-N	269.757	2.534	0	50	CFAA	
O=C(O)[C@H](C(=O)Oc1ccc2c(c1)CCC2)c1ccccc1	6116366	ZPIUANRTQSWZBQ-MRXNPFEDSA-N	296.322	2.949	0	50	CFAA	
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)C1CC1	6727255	FYKYKDPBEFQVJK-UHFFFAOYSA-N	258.321	2.692	0	50	CFAA	
CC(C)Sc1nc(O)c(Cc2ccccc2)c(O)n1	8572968	SZBDLKPWASRUQL-UHFFFAOYSA-N	276.361	2.979	0	50	CFAA	
CCc1ncc(CN2CCC[C@@H]2c2cccnc2)cn1	414447335	ZTFKCEQWYSCFEL-OAHLLOKOSA-N	268.364	2.771	0	50	CFAA	
Fc1ccc(C2=C[C@H](c3ccccc3)n3nnnc3N2)cc1	100622315	HHBAICIZDABMCI-OAHLLOKOSA-N	293.305	2.868	0	50	CFAA	
CCc1cccc(N[C@@H]2CC(=O)N(c3ccccc3)C2=O)c1	100328301	VCZBBYCJWMOZDC-MRXNPFEDSA-N	294.354	2.993	0	50	CFAA	
c1ccc(Cc2n[nH]c(-c3cccc4c3OCC4)n2)cc1	65429579	IJDUERQKASJURR-UHFFFAOYSA-N	277.327	2.997	0	50	CFAA	
COc1c(C)cnc(CN(C)c2nc(C)cc(C)n2)c1C	65468143	SKJJYQWCFCPLIV-UHFFFAOYSA-N	286.379	2.750	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2cncc(C(N)=O)c2)cc1	67714582	QGVJAJIJDXQEEL-LLVKDONJSA-N	270.332	2.945	0	50	CFAA	
O=C(c1cn2c(n1)CCCC2)N1CCc2ccc(F)cc2C1	252492643	MRHBDGBJLUNWNT-UHFFFAOYSA-N	299.349	2.557	0	50	CFAA	
COC(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	34143663	QNLBBFLTUQDDIB-ZDUSSCGKSA-N	293.363	2.686	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(F)cc1F	461468	RVYFZANWXUMSSV-UWVGGRQHSA-N	283.274	2.794	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccccc1	147717959	AVAGLVQBFOGTRC-ILXRZTDVSA-N	259.349	2.904	0	50	CFAA	
O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1	2511855	GLWWLNJJJCTFMZ-UHFFFAOYSA-N	274.103	2.797	0	50	CFAA	biogenic,in-vitro
COCCNCCOc1c(C)cc(Cl)cc1Cl	2933278	HGINWEQANDJCLJ-UHFFFAOYSA-N	278.179	2.917	0	50	CFAA	
CCc1cc(N(C)Cc2ccccc2)n2nccc2n1	72448015	LIOLCZAVTNULCQ-UHFFFAOYSA-N	266.348	2.928	0	50	CFAA	
CCOC(=O)C(C)(C)c1csc([C@H](C)OC)n1	123960368	PRBSFWJXHSOILS-QMMMGPOBSA-N	257.355	2.691	0	50	CFAA	
COCc1nc2ccccc2n1CC(=O)Nc1ccccc1	32497919	SLWFWJAQLKHRQT-UHFFFAOYSA-N	295.342	2.821	0	50	CFAA	
Fc1ccc([C@H]2CN(C[C@H]3CCCCO3)CCO2)cc1F	245400996	DBYIDOOSEOUEFM-CZUORRHYSA-N	297.345	2.907	0	50	CFAA	
CCCn1cnnc1[C@@H](C)N[C@@H](C)Cc1ccc(C)cn1	32561780	WCZXXSHBEAJDNP-UONOGXRCSA-N	287.411	2.673	0	50	CFAA	
Oc1ccc(-c2nc3c4cc(F)ccc4ncn3n2)cc1	61717692	JUOHUOSPQBNSSO-UHFFFAOYSA-N	280.262	2.789	0	50	CFAA	
Cc1oncc1CNC1(c2noc(C3CC3)n2)CCCC1	128745366	JZROFORMWJBJLB-UHFFFAOYSA-N	288.351	2.803	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)C/C=C/c2ccc(F)cc2)C1	237521682	MOWVSJDDLGGGEG-WOMSROEHSA-N	291.322	2.552	0	50	CFAA	
NC(=O)c1cncc(-c2cccc(Cl)c2F)c1	32581019	ZXTMBGRFUJIYRN-UHFFFAOYSA-N	250.660	2.640	0	50	CFAA	
O=C(Cc1ccc(OC(F)F)cc1)N[C@H]1CCC[C@H]1F	340800373	TXJOSAHAJLUIKI-NEPJUHHUSA-N	287.281	2.837	0	50	CFAA	
O=C(N[C@@H]1CCN(C2CCCCC2)C1)c1ccccc1F	71772303	CVKDNKBOYVSFRO-CYBMUJFWSA-N	290.382	2.963	0	50	CFAA	
CC[C@H](NC(=O)c1ccoc1C)c1nccs1	131288379	MMZHIHUBMSFSPP-JTQLQIEISA-N	250.323	2.926	0	50	CFAA	
CCc1nc(C)cc(Nc2c(C)nn(CC)c2C)n1	288286572	HLOOLBXUGZKMOV-UHFFFAOYSA-N	259.357	2.924	0	50	CFAA	
C[C@H]1CCCN(C(=O)[C@@H](C)C(=O)O)c2ccccc21	263548072	IQWWLIRGSGFTHG-WDEREUQCSA-N	261.321	2.638	0	50	CFAA	
COc1ccccc1CCCNC(=O)C[C@H]1CCCOC1	426597339	COJHJCSQNKSHFB-CQSZACIVSA-N	291.391	2.561	0	50	CFAA	
CCCNC(=O)c1ccccc1-c1c(C)n[nH]c1C	96150453	SCNFPFBWLPVQNW-UHFFFAOYSA-N	257.337	2.833	0	50	CFAA	
NCc1ccc(-c2ccc(-c3csc(N)n3)cc2)cn1	96179691	PHXSXIPXURKVOP-UHFFFAOYSA-N	282.372	2.913	0	50	CFAA	
Cc1nc(CNc2nnc(C3CC3)o2)nc2c1CCCC2	91468586	FKLRJOOJUHUSGZ-UHFFFAOYSA-N	285.351	2.536	0	50	CFAA	
CN(C)C(=O)c1ccc(C[C@@H]2COc3ccccc3C2)nc1	91769995	QJOKQTMZZCDQCI-CYBMUJFWSA-N	296.370	2.577	0	50	CFAA	
CCc1cc(NC(=O)c2ccc(C(N)=O)s2)ccc1C	180749590	FYCPOOCHGALZSD-UHFFFAOYSA-N	288.372	2.970	0	50	CFAA	
COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H](C[C@@H]4C(C)=O)[C@H]23)cc1	239432814	WNPKGVMNDDEPNI-OQAPJDJNSA-N	285.343	2.659	0	50	CFAA	
CNC(=O)CCN(Cc1ccccc1OC)C1CCCC1	252500774	TVFMJEMBJFBPNP-UHFFFAOYSA-N	290.407	2.576	0	50	CFAA	
Cc1ccccc1Cn1c[n+](CCc2ccccc2)cn1	252496438	PIEJWNOUQIPQBE-UHFFFAOYSA-N	278.379	2.770	0	50	CFAA	
C[C@@H]1Cc2cc(NC(=O)c3cccnc3)ccc2O1	822512824	KTTNDMRMGUGASM-SNVBAGLBSA-N	254.289	2.657	0	50	CFAA	
O=C(NCCCC[C@@H]1CCCO1)c1cccn1C1CC1	670451675	BOXYGPYINCDRTP-CQSZACIVSA-N	276.380	2.902	0	50	CFAA	
COc1ccc(CNc2ncnc3[nH]ccc23)c(C)c1OC	1335100819	FLKDTDMMUJTCAI-UHFFFAOYSA-N	298.346	2.896	0	50	CFAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)[C@@H]1CCN1	952862792	QOQNGKXPPXRJCJ-AWEZNQCLSA-N	280.799	2.831	0	50	CFAA	
O=C(NCCCN1Cc2ccccc2C1)[C@@H]1CC=CCC1	170640309	SGEKYVKNMDWJOU-OAHLLOKOSA-N	284.403	2.865	0	50	CFAA	
CC[C@H](C)C(=O)N1CC(OC(=O)Nc2cccc(F)c2)C1	170602405	NIGIZTPDKVMXJX-JTQLQIEISA-N	294.326	2.631	0	50	CFAA	
C[C@@H]1CCCCCN1C(=O)CN(C)C(=O)OC(C)(C)C	170626794	NSRQTZLXKCQPBC-GFCCVEGCSA-N	284.400	2.644	0	50	CFAA	
CC[C@@H](OC)C(=O)N1CC(c2ccc(Cl)cc2)C1	412384229	ABBSMWWEMZUKOE-CYBMUJFWSA-N	267.756	2.691	0	50	CFAA	
O=[S@](Cc1ccccn1)c1ccc2c(c1)OCCCO2	195579573	TZAKMAWCMHELJZ-HXUWFJFHSA-N	289.356	2.551	0	50	CFAA	
Cc1ncsc1CN[C@H]1CCC[C@@H]1Cc1cnn(C)c1	657691477	SHAQRQWUDKEQPP-KGLIPLIRSA-N	290.436	2.686	0	50	CFAA	
CCCN1CCC(Nc2nnc(-c3ccc(C)o3)o2)CC1	1616045996	FINRBISVTKMHOG-UHFFFAOYSA-N	290.367	2.924	0	50	CFAA	
Cc1nccc(N2CCC[C@@H](C(=O)CC(C)C)C2)n1	1506400538	KHIIFWMBPUDNNY-CYBMUJFWSA-N	261.369	2.617	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cccc2nccnc12	1529119371	FVCWHBBQMLUWMM-UHFFFAOYSA-N	282.303	2.741	0	50	CFAA	
COc1ccc(NC(=O)/C=C/c2ccco2)c(OC)c1	310542	KWRAJPRXFNECAS-SOFGYWHQSA-N	273.288	2.949	0	50	CFAA	
CCCN(C(=O)c1cnc(OCC2CC2)cn1)C(C)C	577228868	PDVJLZKUZFXPRH-UHFFFAOYSA-N	277.368	2.526	0	50	CFAA	
Cc1nccc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)n1	1772807596	ZLLDFVLFXQIRRJ-NSHDSACASA-N	292.342	2.961	0	50	CFAA	
CCCCS(=O)(=O)Nc1ccccc1Br	13323042	WETGKLWIYGQVCL-UHFFFAOYSA-N	292.198	2.991	0	50	CFAA	
CCc1noc(C)c1C(=O)NCc1ccc(F)cc1	13327339	HISAGWPEYBKWJX-UHFFFAOYSA-N	262.284	2.615	0	50	CFAA	
COCc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1	16194415	VMWCZGRANXPYSQ-KBPBESRZSA-N	273.332	2.513	0	50	CFAA	
COc1cccc(-c2nc3ncc(Cl)cc3[nH]2)c1O	17885004	VZCGYDDOKNLVDF-UHFFFAOYSA-N	275.695	2.993	0	50	CFAA	
O=C1NCCC[C@@H]1n1ccnc1-c1cccc2cnccc12	1857685026	AFUIRYIZDHHHRI-HNNXBMFYSA-N	292.342	2.549	0	50	CFAA	
CN(C)c1ncccc1-c1cccc2c(=N)cc[nH]c12	1875243500	JJDCIGMNJTUIDI-UHFFFAOYSA-N	264.332	2.775	0	50	CFAA	
COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1OC	1385506	XLOKWLWQQDZOIT-UHFFFAOYSA-N	279.317	2.834	0	50	CFAA	in-vitro
CCc1cc2c(=O)n(CC(=O)c3ccccc3)cnc2s1	2889564	WLDBDMORXXWFEA-UHFFFAOYSA-N	298.367	2.903	0	50	CFAA	
N[C@H]1CC[C@@H](C(=O)NC2(c3ccc(Cl)cc3)CCC2)C1	152761494	CCFXIAGTKYXMFX-RISCZKNCSA-N	292.810	2.963	0	50	CFAA	
CC1(C)CN(C(=O)Nc2ccc(C(F)F)cc2)C[C@@H]1O	933096366	JFYWPQFXMNPPCL-NSHDSACASA-N	284.306	2.859	0	50	CFAA	
Cc1cc(C)cc(Cc2noc([C@@H]3CCCC(=O)N3C)n2)c1	1875283984	HSERAAUOBMNSJX-AWEZNQCLSA-N	299.374	2.961	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1ccc(-n2nc(C)cc2C)c(F)c1	1875366740	IYMBDAHHJZZZFW-LBPRGKRZSA-N	287.338	2.991	0	50	CFAA	
CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1	612983	SAJOAGWJRBYQHA-UHFFFAOYSA-N	280.331	2.904	0	50	CFAA	
CC(C)NS(=O)(=O)c1ccc2c3c(cccc13)CC2	1428410	JJKLEAVVUINZLX-UHFFFAOYSA-N	275.373	2.625	0	50	CFAA	
CCOc1ccc(-c2cn(-c3cncc(F)c3)nn2)cc1	2325818233	RUCGNRPBIRKQCF-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
Cc1c(C(=O)NCCc2ccccc2)sc2cncn12	2325824464	BZDCHYRNKLMTBH-UHFFFAOYSA-N	285.372	2.677	0	50	CFAA	
Cc1cccc(C(=O)n2cc(Br)cn2)c1	37185	WACJMZOPBBWBAJ-UHFFFAOYSA-N	265.110	2.643	0	50	CFAA	in-vivo
COCc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1	199464	QDZZVZSHVRUHGF-SNVBAGLBSA-N	291.376	2.817	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccccc2C)C1	236555	IJNGKRXGASMSBI-OAHLLOKOSA-N	261.365	2.770	0	50	CFAA	
COC(=O)[C@@H](C(=O)Nc1cc(C)on1)C1CCCCCC1	616711	BYXWHBVTJKLEKI-CYBMUJFWSA-N	294.351	2.681	0	50	CFAA	
CSc1ccc(S(=O)(=O)Nc2cccnc2)cc1	1056955	POZVQEQDKFVHMG-UHFFFAOYSA-N	280.374	2.604	0	50	CFAA	
O=C(O)CCCC(=O)OCCCCc1cccs1	2839273	SLLBJPODWZUPEE-UHFFFAOYSA-N	270.350	2.869	0	50	CFAA	
CCc1ccc(OCCOCCN(CC)CC)cc1	2896302	SGMMOHPRENPCLM-UHFFFAOYSA-N	265.397	2.986	0	50	CFAA	
CO[C@H](C)c1n[nH]c(=Nc2ccc3oc(C)nc3c2)s1	2356156604	KFERXNHIBAOBEZ-SSDOTTSWSA-N	290.348	2.861	0	50	CFAA	
COc1ccccc1NC(=O)C(=O)N[C@@H](C)c1ccccc1	4833352	UCKODGOSFZRCME-LBPRGKRZSA-N	298.342	2.511	0	50	CFAA	
CC(C)COc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	4841078	UMPDBXKPXOEDHB-ZIAGYGMSSA-N	291.391	2.971	0	50	CFAA	
CN1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1	6697416	MEXVFEMYUAFAFI-UHFFFAOYSA-N	294.354	2.974	0	50	CFAA	
COc1cc(N[C@@H](C)c2nccn2C)cc(-n2cccn2)c1	225452666	KHAQOTFDVYMZGI-LBPRGKRZSA-N	297.362	2.788	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100293295	GGXJJEQPCDDEBZ-XUXIUFHCSA-N	285.343	2.765	0	50	CFAA	
Cc1noc(C)c1CC(=O)N[C@H](C)C1=CCCCC1	20878162	XUVVKQLPQLRBDP-SNVBAGLBSA-N	262.353	2.839	0	50	CFAA	
COc1ccc(CN2CCC[C@H](C(N)=O)C2)c2ccccc12	23281868	FCOMFRNUTWRVLE-AWEZNQCLSA-N	298.386	2.546	0	50	CFAA	
O=C(O)c1cc(O)cc(-c2cccc(-n3cccn3)c2)c1	67879016	WHEGHECFFJVUAO-UHFFFAOYSA-N	280.283	2.943	0	50	CFAA	
COc1c(F)cc(CN2[C@H]3CC[C@@H]2CCNC3)cc1Cl	65396421	WGQMIFWRJYCOSS-NEPJUHHUSA-N	298.789	2.814	0	50	CFAA	
c1ccc2[nH]c([C@H]3CCCN(Cc4cnc[nH]4)C3)nc2c1	72447198	DDVVJUBAWBWBNL-LBPRGKRZSA-N	281.363	2.666	0	50	CFAA	
C[C@@H](Cc1ccccn1)n1cnc2c(F)cccc2c1=O	32534895	FBYSNTDYAIANSC-NSHDSACASA-N	283.306	2.734	0	50	CFAA	
CC[C@@H](C(=O)N1CCC(c2ccccc2)CC1)N(C)C	124678847	QWSKJGBFVKZJES-INIZCTEOSA-N	274.408	2.733	0	50	CFAA	
COc1ccccc1CN(C)C(=O)Cc1ccccc1	30757493	YTXNKLVUCWVVFP-UHFFFAOYSA-N	269.344	2.896	0	50	CFAA	
Cc1nc(CN2CCC([C@H](C)N3CCCC3)CC2)co1	72476233	OUVXNWQNAOJBMO-ZDUSSCGKSA-N	277.412	2.679	0	50	CFAA	
Cc1nnc([C@H](C)OC(=O)[C@H]2C[C@]23CCc2ccccc23)o1	242183916	XCZSIPBDSCVATG-IXBGWNDUSA-N	298.342	2.886	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@@H](CCC(=O)O)C1)c1cccs1	237453000	PSELSDFUBXEIAW-NEPJUHHUSA-N	295.404	2.955	0	50	CFAA	
c1ccc(-c2cc(CN=c3[nH]cnc4[nH]ccc34)on2)cc1	339136299	KCMDGEIFAXBLDW-UHFFFAOYSA-N	291.314	2.647	0	50	CFAA	
Cc1cccc(OCC(=O)NCc2cccc(F)c2)c1	45171076	OIVONRVDLUSSGQ-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
c1coc(CCCN[C@H]2CCOC3(CCOCC3)C2)c1	82121851	VJCQNSOSWGDAOW-AWEZNQCLSA-N	279.380	2.530	0	50	CFAA	
C[C@@H]1CCSCCN1Cc1ccc(CO)cc1	286134847	MVTGPIYJRYSFIE-GFCCVEGCSA-N	251.395	2.506	0	50	CFAA	
CC(C)(C)n1ncnc1CN1CCS[C@H]2CCCC[C@H]21	239619505	BFCGLXHHVJDPIV-OLZOCXBDSA-N	294.468	2.893	0	50	CFAA	
CC(C)c1nccn1[C@@H](C)C(=O)N(C)Cc1ccoc1	95387155	RPBKMBIBAPEONH-LBPRGKRZSA-N	275.352	2.819	0	50	CFAA	
CN[C@@]1(c2cccc(OC)c2Cl)CCCCC1=O	96027261	SAXUVFITUZDVNJ-CQSZACIVSA-N	267.756	2.906	0	50	CFAA	
Cc1ccc(CN2CC[C@@H](C)[C@@H](n3ccnc3)C2)nc1	335849710	OUZCXDXBGQQGQH-ZBFHGGJFSA-N	270.380	2.670	0	50	CFAA	
O=C(CNC1(c2cccc(Cl)c2)CC1)NCC1CCC1	179678949	GEEDESLPQQPJMJ-UHFFFAOYSA-N	292.810	2.835	0	50	CFAA	
Cc1ccc(F)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1	230048096	RRKRMQYBIPJJLQ-UOVKNHIHSA-N	285.318	2.836	0	50	CFAA	
Cc1nc(C)c(C)c(N2CC[C@@](O)(C3CCC3)[C@H](C)C2)n1	91664568	PBGUKLQRDDCAFU-DIFFPNOSSA-N	289.423	2.779	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](c2nccn2C)C2CC2)c(C)o1	341714923	SFJKFUUCUXJUOS-CYBMUJFWSA-N	273.336	2.511	0	50	CFAA	
COc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1	255189662	RHOQMXHQZHUCBZ-UHFFFAOYSA-N	286.209	2.598	0	50	CFAA	
COCCC1(C(=O)Nc2ncn(C3CCCCC3)n2)CC1	182701812	KDVXEGMDRAZDRH-UHFFFAOYSA-N	292.383	2.539	0	50	CFAA	
Cc1nc(-c2ncc(C(F)(F)F)cc2F)nc(O)c1F	261494726	ANEYAIJIGPEZFG-UHFFFAOYSA-N	291.179	2.850	0	50	CFAA	
Cc1nonc1CN1CCc2[nH]c3ccc(F)cc3c2C1	265098515	CXAGKCRZFZMPSV-UHFFFAOYSA-N	286.310	2.557	0	50	CFAA	
CCc1nc(CCNC(=O)c2ncoc2C(C)C)cs1	534673008	IMEQWZCZNUJFTP-UHFFFAOYSA-N	293.392	2.789	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)c1cc(C)nc(C)n1	822737004	FNHKVLZUYQASIY-AWEZNQCLSA-N	284.363	2.502	0	50	CFAA	
Cc1nn(C)cc1NC(=O)C[C@H]1CCc2ccccc21	741190785	NCRSIFRXQRYSAP-CYBMUJFWSA-N	269.348	2.787	0	50	CFAA	
C=CC(=O)Nc1ccc2nc(C(F)(F)F)oc2c1	863971045	CLZGYJBLCJPCCK-UHFFFAOYSA-N	256.183	2.971	0	50	CFAA	
O=C(N=c1cc[nH]cc1)N1CCCCC[C@@H]1C(F)(F)F	952992814	DCMFDCHSCSFBKN-LLVKDONJSA-N	287.285	2.842	0	50	CFAA	
Cc1cc(C)c2c(c1)[C@H](NCc1nonc1C)CCCO2	872136820	PEMVRZPJAVRAPQ-CQSZACIVSA-N	287.363	2.998	0	50	CFAA	
C[C@H]1CC[C@@H](CCSCc2nnn(C(C)(C)C)n2)O1	1875298785	NGDYCWSTIKKDLX-QWRGUYRKSA-N	284.429	2.619	0	50	CFAA	
C[C@@H]1CCN(C)c2ccccc2N1Cc1cccn(C)c1=O	1875320553	UEXIKHWYCZQOFP-CQSZACIVSA-N	297.402	2.620	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C[C@@H]1CCC[C@@H](c2ccccc2)O1	883404566	FLCNHVIXSRNZSA-JYJNAYRXSA-N	289.375	2.846	0	50	CFAA	
COCc1nccc(N[C@@H]2CCc3c(F)cccc32)n1	891976387	OKCGQDQWQKWNBS-CYBMUJFWSA-N	273.311	2.862	0	50	CFAA	
CC[C@H](NC[C@@H](C)[S@](C)=O)c1ccccc1F	166179019	RUVLDPYXCXHSNK-ANTHHZPCSA-N	257.374	2.633	0	50	CFAA	
CNC[C@H](C)C(=O)N(C1CC1)[C@@H](C)c1ccccc1F	170048782	AHKBMTMDMPLUFR-RYUDHWBXSA-N	278.371	2.733	0	50	CFAA	
CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCCCO2)c1	170087636	PAGNJLGXPJUNEC-UHFFFAOYSA-N	290.363	2.839	0	50	CFAA	
Cc1ccc(-c2csc3nc(CO)[nH]c(=O)c23)cc1C	170596411	KIPCHFPSFYTHMH-UHFFFAOYSA-N	286.356	2.761	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CN(C)C1CCS(=O)CC1	170604354	IXDURIQYAZEGOS-CQDIZWNASA-N	269.454	2.822	0	50	CFAA	
CCOc1ccc(CCC(=O)N[C@@H](C)[C@H](C)OC)cc1	170604648	JSRSXLIEAWRFQQ-STQMWFEESA-N	279.380	2.558	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc3ccn(C)c3c2)C[C@H]1C	631559659	IFERNIRYBKIHMZ-VXGBXAGGSA-N	256.349	2.906	0	50	CFAA	
COCC(=O)Nc1cccnc1-c1csc(C)c1	186908892	LKVPNOUSQAGNCT-UHFFFAOYSA-N	262.334	2.703	0	50	CFAA	
Cc1noc2ncnc(NCc3ccc([C@@H](C)O)cc3)c12	193390384	VYRJRZWFBYFCIZ-SNVBAGLBSA-N	284.319	2.592	0	50	CFAA	
Cc1cnc(N2CCC[C@H]2C[C@@H](C)O)c(Br)c1	194324860	SXPLJQIKGXRKDD-MNOVXSKESA-N	299.212	2.892	0	50	CFAA	
N[C@@H]1CCO[C@H]1c1cncc(-c2cc(F)cc(F)c2)c1	653509431	GUNOTXBZNJZKHC-CABCVRRESA-N	276.286	2.816	0	50	CFAA	
CCn1nncc1CNCc1cc(OC)c2ccccc2c1	669570533	SXCYEMMLQBLFON-UHFFFAOYSA-N	296.374	2.750	0	50	CFAA	
CC(C)n1ccc(CNC(=O)N2CC[C@@H](CC3CC3)C2)n1	579677871	IGWQBHVJDAZTFG-AWEZNQCLSA-N	290.411	2.796	0	50	CFAA	
c1ccc2c(c1)CC[C@@H](CN1CCC3(CC1)OCCO3)C2	584908497	KJMSKSUUABNKAC-OAHLLOKOSA-N	287.403	2.630	0	50	CFAA	
COc1ccc2c(c1)[C@@H](C)N(Cc1cnc(C)cn1)CC2	1506423034	BYNIFJDWOXREAR-CYBMUJFWSA-N	283.375	2.913	0	50	CFAA	
Cc1cc(C)nc(CNC(=O)c2c(C)cccc2Cl)n1	1857689226	JVPSGOJLQDZXNN-UHFFFAOYSA-N	289.766	2.985	0	50	CFAA	
CCOC(=O)Cc1csc(-c2cc(C3CC3)nn2C)n1	1875309712	KEYOWJPIRPULPR-UHFFFAOYSA-N	291.376	2.527	0	50	CFAA	
Cc1noc(C)c1NC(=O)[C@H]1CCc2ccc(F)cc2O1	1615631154	QRBODJUOBMHIPG-GFCCVEGCSA-N	290.294	2.763	0	50	CFAA	
C[C@H](c1nnc2n1-c1ccccc1SC2)n1cccn1	1772807510	YBEQMNLQHPELJS-SNVBAGLBSA-N	283.360	2.679	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NOCc1ccccc1	5674140	CTGRBQGCTRZBJB-CYBMUJFWSA-N	271.316	2.702	0	50	CFAA	
O=C(NCc1cccnc1)[C@@H]1C[C@@H]1C1CCCCC1	128501873	BPAPFECFDGWRBM-HUUCEWRRSA-N	258.365	2.914	0	50	CFAA	
COc1c(C)[nH]ccc1=NC(=O)c1cc2ccccc2o1	1875245389	XXYBSLSLNGIFBZ-UHFFFAOYSA-N	282.299	2.819	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1	614125	NEHJFOPARPPIAW-UHFFFAOYSA-N	269.300	2.874	0	50	CFAA	
Cc1nn(C)c(C)c1-c1cc(C(=O)O)c2ccccc2n1	2537993	RDQFFVKXCIKFAU-UHFFFAOYSA-N	281.315	2.950	0	50	CFAA	in-vitro
Cc1cn(-c2c(F)cccc2F)nc1C(=O)NCC1CC1	239653791	BLKBMMUZOWVZBZ-UHFFFAOYSA-N	291.301	2.599	0	50	CFAA	
CC1=C(C(=O)N[C@@](C)(CO)C2CCCCC2)CCCO1	158002469	JNNPTGNYVUVRPO-INIZCTEOSA-N	281.396	2.518	0	50	CFAA	
O[C@@H](c1nc(-c2cccnn2)no1)C1CCCCCCC1	904156688	CTVKTXQGAWKGKO-CYBMUJFWSA-N	288.351	2.921	0	50	CFAA	
CCCC[C@H](CC(=O)O)NC(=O)c1cc(F)ccc1F	219738922	ITQTTWTVJGPHGO-SNVBAGLBSA-N	285.290	2.728	0	50	CFAA	
CCS[C@H]1CCC[C@H]1NCC(=O)Nc1ccccc1	233841328	BAALBEJWDMWAIK-KGLIPLIRSA-N	278.421	2.889	0	50	CFAA	
CCC1(O)CCN(Cc2ccc3ncccc3c2)CC1	271211089	UPJBAFGOEHZXAB-UHFFFAOYSA-N	270.376	2.972	0	50	CFAA	
CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1	393394	TZVHOOXQJOPOCL-KGLIPLIRSA-N	275.348	2.538	0	50	CFAA	
CCN1CCN=C1NCc1ccc2cc(OC)ccc2c1	2325863728	VBKKGKAOTOJXLW-UHFFFAOYSA-N	283.375	2.630	0	50	CFAA	
CC[C@@H](O)CNc1cccc(-n2cnc3ccccc32)n1	894549378	CBLVEVRERGRBQK-GFCCVEGCSA-N	282.347	2.603	0	50	CFAA	
Cc1nc(CN[C@@H]2CC(C)(C)OC2(C)C)oc1C	132552498	RNOPJYSCGXWOFP-LLVKDONJSA-N	252.358	2.727	0	50	CFAA	
C[C@@H]1[C@@H](NC(=O)[C@@H]2COc3ccccc3O2)CCC[C@H]1C	245228437	YFOLZZJWKMGGBD-DVZHBHJUSA-N	289.375	2.767	0	50	CFAA	
COC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1	167494	JRARZDPXDKMNNQ-UHFFFAOYSA-N	277.707	2.880	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1ccc2ccccc2c1	441625	PCKCSGIRMIMCKG-UHFFFAOYSA-N	263.362	2.917	0	50	CFAA	
CCCC1=NN(c2ccc(C(=O)OCC)cc2)C(=O)C1	619677	LZHKTGLZNAUIQN-UHFFFAOYSA-N	274.320	2.756	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)[C@H]1COc2ccccc2O1	810721	WYRUNWDOOWTGPT-CQSZACIVSA-N	291.253	2.743	0	50	CFAA	
CC(C)(C)c1ccc(C[C@@]2(C(=O)O)CCCN2)cc1	4241192	AUYUDVFMRBTPED-MRXNPFEDSA-N	261.365	2.733	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CC1	4838421	HXFSYIVDZFWXFS-UHFFFAOYSA-N	280.755	2.525	0	50	CFAA	
COC(=O)[C@@H](Cc1ccc(O)cc1)c1ccccc1	6668501	DLLJYRFYTBGGEX-HNNXBMFYSA-N	256.301	2.892	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)Nc2nccs2)[C@@H](C(=O)O)C1	6727023	DYZZNFOVUNRJNW-ZJUUUORDSA-N	280.349	2.529	0	50	CFAA	
Clc1cc(N2CCNCC2)ccc1Br	8418101	CWFQRIWMSHCPIW-UHFFFAOYSA-N	275.577	2.512	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)C(C)C	101824271	LSKOBBMGJQZPPY-GOEBONIOSA-N	272.392	2.785	0	50	CFAA	biogenic
CCSc1nc(CC(=O)NCc2ccncc2)cs1	55052744	CZXIAWMIWUUOEN-UHFFFAOYSA-N	293.417	2.509	0	50	CFAA	
O=C1N[C@H](Cc2ccccc2)C(=O)N1CC(C1CC1)C1CC1	348916938	GTDOJGCHKNOJOY-MRXNPFEDSA-N	298.386	2.586	0	50	CFAA	
CCCn1cc(-c2nc3cc(C(=O)OC)ccc3[nH]2)c(C)n1	55074209	ZUBWRBFQZNZQNZ-UHFFFAOYSA-N	298.346	2.931	0	50	CFAA	
COC(=O)c1ccc(C#CC#Cc2ccccc2)cc1	113752448	MRJXIAIGBRMEIE-UHFFFAOYSA-N	260.292	2.876	0	50	CFAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(C)o1	247953581	YYQRDTSEBYZFNO-UPJWGTAASA-N	291.347	2.534	0	50	CFAA	
CN(Cc1csc(-c2cccs2)n1)C[C@@H]1CCNC1	72128196	BQHBWRVHWFQNBN-LLVKDONJSA-N	293.461	2.913	0	50	CFAA	
Cc1cccc(-n2nc(C)nc2-c2cc(N)ccn2)c1	65489252	SEFAOJUKJCPPIJ-UHFFFAOYSA-N	265.320	2.528	0	50	CFAA	
CCn1cncc1[C@@H]1C[C@H](NC(C)=O)C[C@H](CC(C)C)O1	65395287	MECHQQROQJVEQJ-YCPHGPKFSA-N	293.411	2.674	0	50	CFAA	
CCOC(=O)c1csc(-c2ccc3c(c2)OCO3)n1	33980031	WRDIRGFGEKHRIK-UHFFFAOYSA-N	277.301	2.716	0	50	CFAA	
CCOC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2	34203628	IYQHIBQJNDNQMQ-JKSUJKDBSA-N	288.391	2.739	0	50	CFAA	
Cc1cccc(C)c1OC1CN(Cc2cccnc2)C1	72142215	FPMXWPHCYNECJL-UHFFFAOYSA-N	268.360	2.962	0	50	CFAA	
CNCCOc1ccccc1-c1ccnc2[nH]ccc12	72458847	YIQIANNBQDBHJN-UHFFFAOYSA-N	267.332	2.828	0	50	CFAA	
CCNC(=O)c1ccccc1-c1ccc(C(=O)O)cc1	71278823	FZBFNIONHPRRGE-UHFFFAOYSA-N	269.300	2.802	0	50	CFAA	
Cc1oc(C)c(-c2ccc3c(c2)OCO3)c1C(=O)O	71779944	RSEINJSAVLFFNE-UHFFFAOYSA-N	260.245	2.990	0	50	CFAA	
CCc1n[nH]c(=NC(=O)N2CC[C@H](C)C3(CCC3)C2)s1	367478462	GSUFZXIUSZZFLY-JTQLQIEISA-N	294.424	2.566	0	50	CFAA	
OC[C@H]1CCCCCN1Cc1ccc(F)c(F)c1F	216156241	XOQWDJHOFZRZTE-LLVKDONJSA-N	273.298	2.841	0	50	CFAA	
C[C@@H](O)Cn1ccnc1-c1ccc2cccc(F)c2n1	71764928	FRNCEGVFROGVOL-SNVBAGLBSA-N	271.295	2.618	0	50	CFAA	
Cc1cc(-n2cncn2)ccc1C(=O)N[C@@H]1CCCC1(C)C	174980471	GPOHOCLUVDTDRK-OAHLLOKOSA-N	298.390	2.884	0	50	CFAA	
Cc1nc[nH]c1-c1nn2c(C3CCCC3)nnc2s1	71762821	VWYXESBFFAQKMJ-UHFFFAOYSA-N	274.353	2.542	0	50	CFAA	
C[C@@H](c1cccc(Br)c1)N1CCC(O)CC1	120131650	KLVAXUDXTLUENV-JTQLQIEISA-N	284.197	2.967	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc(Cn2cccn2)o1	77340252	FZVULWCEYGIOGN-QEJZJMRPSA-N	299.374	2.833	0	50	CFAA	
CCN(CC)C(=O)c1cccc(Oc2ncccn2)c1	72437906	AKLCWNOTBPRVJP-UHFFFAOYSA-N	271.320	2.751	0	50	CFAA	
COc1ccc(C(=O)N2CCC[C@H](OC)CC2)c(C)c1	378640072	WFTSDCUDGXEUEC-ZDUSSCGKSA-N	277.364	2.645	0	50	CFAA	
N[C@H]1CC[C@@H](C(=O)N(Cc2ccc(F)cc2)CC2CC2)C1	237855202	IRMSTHICMWGCRA-ZBFHGGJFSA-N	290.382	2.692	0	50	CFAA	
CCc1ccc([C@H]2CN(CCCCC(=O)O)CCO2)cc1	263579588	UXUXJAUJZYYGHL-MRXNPFEDSA-N	291.391	2.877	0	50	CFAA	
Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)c(F)c2)cc1	237713815	FCDPQYRTDOHUPG-HNNXBMFYSA-N	298.361	2.974	0	50	CFAA	
O=C(O)[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2c2ccccc2)C1	97402386	KEDPJXVQIVWRPY-ZNMIVQPWSA-N	287.359	2.851	0	50	CFAA	
CCc1ccc(CN2CCC[C@@](CO)(CCOC)C2)cc1	91427154	DTRLKYGSNIYNAB-GOSISDBHSA-N	291.435	2.860	0	50	CFAA	
Cc1nc(N)cc(N2CCC[C@@H](OCc3ccccc3)C2)n1	91872295	XLAGHRBBKXDCNV-OAHLLOKOSA-N	298.390	2.553	0	50	CFAA	
COCC1(CCNC(=O)c2cccc(OC)c2)CCC1	293895820	MFBLQAFJRTVSED-UHFFFAOYSA-N	277.364	2.632	0	50	CFAA	
CC[C@@H](c1nc(-c2ccc3nc[nH]c3c2)no1)n1cccn1	96133824	YTAHOTRMYYUVMS-ZDUSSCGKSA-N	294.318	2.809	0	50	CFAA	
Cc1ccc2[nH]c(CNCc3csc(C)n3)cc(=O)c2c1	91724305	KAJIRXFNTIKFJI-UHFFFAOYSA-N	299.399	2.891	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)c1nc(Br)c[nH]1	91693047	GQNCSBPSDKHVEC-LURJTMIESA-N	290.161	2.758	0	50	CFAA	
CCc1ccc(NC(=O)CCN2CCC[C@H](OC)C2)cc1	252484346	FUPXZEBKPTVAOF-INIZCTEOSA-N	290.407	2.688	0	50	CFAA	
Cc1ccccc1[C@@H](CO)NC[C@@H](O)CCc1ccccc1	544450898	FNXGIPUNQDDUGC-PKOBYXMFSA-N	299.414	2.612	0	50	CFAA	
Cc1n[nH]c(CN(C)CCCOc2ccccc2Cl)n1	252481203	CIKHWMCSMSSGAB-UHFFFAOYSA-N	294.786	2.667	0	50	CFAA	
O[C@H](CCc1ccccc1)c1ccc2c(c1)CNCCO2	299764117	SSAFWKQZJVSQEL-QGZVFWFLSA-N	283.371	2.835	0	50	CFAA	
CCCCNC(=O)NC[C@@]1(N)C[C@H](C)CC(C)(C)C1	725255230	WVVHYQDVTBQJFE-IUODEOHRSA-N	269.433	2.629	0	50	CFAA	
C[C@H]1CC(C)(C)C[C@](N)(CNC(=O)NC(C)(C)C)C1	725255207	WIEPZUUBMGAKNS-NHYWBVRUSA-N	269.433	2.628	0	50	CFAA	
C[C@@H]1Cc2cc(NC(=O)CCc3cccnc3)ccc2O1	828059994	QZGZOSBQYXYEPY-GFCCVEGCSA-N	282.343	2.976	0	50	CFAA	
CSC1CC(NC[C@H](CCO)c2ccccc2)C1	863984566	WKICLCTVNVVOQT-NFOMZHRRSA-N	265.422	2.636	0	50	CFAA	
COC(=O)CC[C@H]1CCCN(c2cnc3ccccc3n2)C1	872750826	YGAMGLFHPBIAGX-CYBMUJFWSA-N	299.374	2.799	0	50	CFAA	
CC(C)N(Cc1ccccn1)C(=O)c1cnc(Cl)[nH]1	1875293003	ZKKXXWMZIVESOH-UHFFFAOYSA-N	278.743	2.509	0	50	CFAA	
CCc1cc(-c2cccnc2)n(-c2nc3ccccn3n2)n1	1875339807	ZCUPKUZFVLGRCX-UHFFFAOYSA-N	290.330	2.539	0	50	CFAA	
CCOC(=O)c1cc(Cl)ncc1Br	47202642	YVGLNIDGZXOBSZ-UHFFFAOYSA-N	264.506	2.674	0	50	CFAA	in-vitro
Cc1cc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cnc1C	893818463	HEOJMWKYQVMXPG-WBMJQRKESA-N	298.342	2.865	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@H]1CCC[C@H](N)C1	269222053	BNDCUQWPAQAODP-BSWAZPDLSA-N	286.419	2.909	0	50	CFAA	
COCc1nc2n(n1)CCC[C@@H]2NC1C[C@H](C)C[C@@H](C)C1	221673010	KOTGXINIQKHREC-BZPMIXESSA-N	292.427	2.674	0	50	CFAA	
C[C@@H]1COc2ccccc2CN1Cc1cccnc1	272918908	ILNIQBYJXGBXHA-CYBMUJFWSA-N	254.333	2.865	0	50	CFAA	
C/C=C/C[C@H](CO)NC1CCN(C2CCCCC2)CC1	186493440	JPPGUHAJHPWQKD-WOMSROEHSA-N	280.456	2.700	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(F)nc1)c1ccccc1N(C)C	585089642	VLHSMUPMIDZMLU-LLVKDONJSA-N	287.338	2.778	0	50	CFAA	
CCc1cc(NC(=O)N(CCO)CC(F)F)ccc1C	194003017	VKUMGYIKWZZDEC-UHFFFAOYSA-N	286.322	2.649	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)c1cc(=O)cc(C)[nH]1	1506422725	SPUJMLJTLOSBIT-UHFFFAOYSA-N	299.374	2.521	0	50	CFAA	
C[C@H](CN1CCCCCC1)N1CC(c2ccncc2)C1	1506397776	CQMWJDJAFIQRHS-OAHLLOKOSA-N	273.424	2.745	0	50	CFAA	
COCCC[C@H]1CCCN(c2nncc(C)c2C)C1	1857671067	LMSJGTYPZJZGSN-CQSZACIVSA-N	263.385	2.736	0	50	CFAA	
CC(C)N1CCC(c2nccn2CCC(C)(C)O)CC1	1857676002	MVLDHIPBSYQNJR-UHFFFAOYSA-N	279.428	2.632	0	50	CFAA	
O=C(CCc1ccc(F)c(F)c1)Nc1ccnc(O)c1	1875251138	NPCSXFINQKSRHS-UHFFFAOYSA-N	278.258	2.637	0	50	CFAA	
CCOC(=O)c1cnc2cc3c(cc2c1Cl)OCO3	343293	IQDOHPSCFUSFGJ-UHFFFAOYSA-N	279.679	2.794	0	50	CFAA	in-vitro
Cc1cc(C)n(C[C@@H](C)Nc2nc(C)ncc2Cl)n1	1704304437	FSQNDGYZBVHVHF-SECBINFHSA-N	279.775	2.752	0	50	CFAA	
C=CC(=O)N(CC1CC1)C[C@H](C)c1nc(C)cs1	1875374154	COOVLAYYEKAMSD-JTQLQIEISA-N	264.394	2.980	0	50	CFAA	
Oc1cc(Cl)ccc1I	28278401	JIGSWDKRFQWANT-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	in-vitro
CCc1c(C(=O)O)nnn1-c1ccc(C(C)C)cc1	11760230	JGZXABHWYZZYSR-UHFFFAOYSA-N	259.309	2.651	0	50	CFAA	
CCc1nccc(-c2nccn2CC2(O)CCCCC2)n1	1857732664	ZYCJGMKAABVMRJ-UHFFFAOYSA-N	286.379	2.598	0	50	CFAA	
Cc1nc2ccccc2nc1-c1nccn1CCC(C)(C)O	1857675499	ZZFPKFCMQLETBZ-UHFFFAOYSA-N	296.374	2.963	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2ccc(-c3cn[nH]c3)cc2)n1	1875243124	QZPQKWSMIFONKT-UHFFFAOYSA-N	292.342	2.841	0	50	CFAA	
Cc1cc(CNC(=O)c2cnc(-c3ccccc3)s2)n[nH]1	603487426	LOKVWOQBBJMKNZ-UHFFFAOYSA-N	298.371	2.772	0	50	CFAA	
CCc1cc2c(N[C@H](C(=O)O)C(C)C)ncnc2s1	472850	ZAROJAQKUIDXDM-JTQLQIEISA-N	279.365	2.775	0	50	CFAA	
COC(=O)[C@@]1(O)c2ccccc2-c2ccc(Cl)cc21	2036069	LINPVWIEWJTEEJ-OAHLLOKOSA-N	274.703	2.729	0	50	CFAA	in-vitro
N#Cc1cnc(N2CCC[C@@H](c3cn[nH]c3)C2)c(Cl)c1	114709167	DOZMMCAAXMEDNF-LLVKDONJSA-N	287.754	2.714	0	50	CFAA	
CCOC(=O)[C@H](Cc1ccccc1)N1CCCCC1	5326245	SBLOJVMHVGRPPA-HNNXBMFYSA-N	261.365	2.647	0	50	CFAA	in-vitro
Clc1cc(I)cc(Cl)n1	12359322	NGSKFMPSBUAUNE-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	in-vitro
O=C(NCCC(F)(F)F)[C@@H]1C[C@@]12CCOc1ccccc12	337847805	HXFIJSSSROIDCM-SMDDNHRTSA-N	299.292	2.795	0	50	CFAA	
COC(=O)c1ccc(Oc2ncc(Cl)cn2)cc1OC	253432245	XISUANZDDCQJSA-UHFFFAOYSA-N	294.694	2.718	0	50	CFAA	
Cc1nc(Oc2ccc3c(c2)OCO3)sc1C(=O)O	31775823	XWMCYILKSZFGBP-UHFFFAOYSA-N	279.273	2.671	0	50	CFAA	in-vitro
Cc1cc([C@@H](NC(=O)CC2CCCC2)C(=O)O)ccc1F	262926667	FQCZWVHVJRCFOA-OAHLLOKOSA-N	293.338	2.956	0	50	CFAA	
C[C@H](CN1C[C@@H]2CCNC[C@@H]2C1)c1cccc(Cl)c1	904420436	OONYXTGMWHFVHC-VHDGCEQUSA-N	278.827	2.985	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(C)C1	12475461	PDHGYLYAZCWQBM-SNVBAGLBSA-N	267.756	2.873	0	50	CFAA	
CCOc1ccc(Cl)cc1-c1cnn(C)c1C(=O)O	534670840	KKXLMGLQPDFLSV-UHFFFAOYSA-N	280.711	2.837	0	50	CFAA	
COc1ccccc1C(=O)O[C@@H](C)c1snnc1C	908702481	JYMNYWAWEMHPTO-VIFPVBQESA-N	278.333	2.773	0	50	CFAA	
COC(=O)c1cccc(NC(=O)COc2ccccc2C)c1	130105	QQSZIDCFQNYDIA-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
O=C(CN1CCCCC1)Nc1ccc(F)c(Cl)c1	139884	AYTVVQVBRKLBJO-UHFFFAOYSA-N	270.735	2.904	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1	301821	WFZVCGQWUGNFTR-CYBMUJFWSA-N	280.327	2.678	0	50	CFAA	
COc1ccc(OC(=O)c2cccc(OC)c2)cc1	466111	HOHDWGVKGRROKJ-UHFFFAOYSA-N	258.273	2.923	0	50	CFAA	
CC(C)CC(=O)N1C[C@H](C)N(C(=O)CC(C)C)C[C@@H]1C	475072	FPTPOORYGGKFSS-KBPBESRZSA-N	282.428	2.526	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccncc2)cc1Cl	859445	BQJQKENJLRPMMP-UHFFFAOYSA-N	260.724	2.973	0	50	CFAA	
COCCc1ccc(OCc2ccc3c(n2)NCC3)cc1	2356142782	HMDOMUXJDFMJDY-UHFFFAOYSA-N	284.359	2.818	0	50	CFAA	
O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)N1	2814877	QIYDZMXXQWNWHJ-UVTDQMKNSA-N	264.284	2.534	0	50	CFAA	
CCOC(=O)N[C@@H](C(=O)OCC)c1ccc(C)cc1C	3086163	DNMDHFULLCKBOS-CYBMUJFWSA-N	279.336	2.654	0	50	CFAA	
O=Cc1ccc(O[C@@H](C(=O)O)c2ccccc2)cc1	3884069	KFWOTZCJKPDGPJ-CQSZACIVSA-N	256.257	2.704	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O	4134014	PVYMNIJDLNZWFT-QWHCGFSZSA-N	273.332	2.909	0	50	CFAA	
O=C(COc1ccc(F)c(Cl)c1)Nc1cccnc1	4750300	AQRRAMKNPGPCJX-UHFFFAOYSA-N	280.686	2.892	0	50	CFAA	
Brc1cccc(OCCN2CCCC2)c1	4845309	KMOFOKGTZRFKEM-UHFFFAOYSA-N	270.170	2.924	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/Nc1ccc2cn[nH]c2c1	6681986	GHBRUTKVJROCLC-LCYFTJDESA-N	276.299	2.968	0	50	CFAA	
Cc1cc(O)ccc1NC(=O)c1cccc(-n2cnnc2)c1	6701416	LROOCXHMDIGSKE-UHFFFAOYSA-N	294.314	2.534	0	50	CFAA	
CCCCCC[C@@H]1C[C@@H](CCc2nnc(S)[nH]2)C(=O)O1	8691542	SRSOEBVNNJDAKO-GHMZBOCLSA-N	297.424	2.928	0	50	CFAA	
CCC(C)(C)NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1	9197663	JWGUHRICWJHEQH-CYBMUJFWSA-N	288.391	2.653	0	50	CFAA	
CCn1cncc1CNC[C@@H]1CCc2ccccc21	417918955	BHYHZZCZIXCGHM-AWEZNQCLSA-N	255.365	2.723	0	50	CFAA	
Cc1cc(CNS(=O)(=O)Cc2ccccc2C)c(C)o1	114497336	YICDSYJSDZYMMK-UHFFFAOYSA-N	293.388	2.824	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1	101815927	WVEUFKIBWKQDAC-KBUPBQIOSA-N	279.339	2.697	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1Cl	100602881	IDGZIZWXZYTZJR-WTTBSCSTSA-N	273.719	2.652	0	50	CFAA	
CCOC(=O)[C@@H](C)Oc1ccccc1Br	2549393	SXTNXTUVKGTSCK-MRVPVSSYSA-N	273.126	2.780	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccco1	250092555	QNBZWRKHVOQESZ-LZFDNUDYSA-N	289.331	2.537	0	50	CFAA	
C[C@@H](C[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1cnc[nH]1	252484677	GEFGERMIBHQJHQ-RYUDHWBXSA-N	294.399	3.000	0	50	CFAA	
CCSc1ccc(-c2nc(N)nc3[nH]cnc23)cc1	32547874	FPYMBFRNHPZOSQ-UHFFFAOYSA-N	271.349	2.714	0	50	CFAA	
CCCNc1ncc(-c2nc3ccccc3n2C)cn1	63832974	RVVCHTHIXDBCOZ-UHFFFAOYSA-N	267.336	2.852	0	50	CFAA	
CC(C)Oc1ccccc1CC(=O)N=c1cc(C2CC2)[nH][nH]1	354827583	QEYCTKBIBKAYMJ-UHFFFAOYSA-N	299.374	2.677	0	50	CFAA	
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(O)c1)C2=O	3111322	VDRPSLUXOITOIZ-BLLLJJGKSA-N	273.332	2.708	0	50	CFAA	biogenic
C=CC(=O)N(Cc1cccc(C)n1)Cc1cccc(C)n1	328598928	PEKJZIARRJOICW-UHFFFAOYSA-N	281.359	2.808	0	50	CFAA	
CCOC(=O)/C=C/c1ccc(OCC)c(OC)c1	33847800	ZUMNCFHMMUZTJY-VQHVLOKHSA-N	250.294	2.670	0	50	CFAA	
Cc1ccc(-c2nc([C@H]3CCC(F)(F)C3)no2)nn1	331536935	HKHKEWIGNABZLV-QMMMGPOBSA-N	266.251	2.738	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CCNc1nc[nH]c2ncnc1-2	358223581	MQARTNUOLCMTDC-MNOVXSKESA-N	259.357	2.933	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](C)CN2Cc2nccc(N)n2)c1	253427260	XZWFACYWXOGZGQ-WFASDCNBSA-N	298.390	2.651	0	50	CFAA	
c1cc2[nH]ccc2c(-c2noc([C@H]3C[C@]34CCOC4)n2)n1	329609070	QXNYDFZPICTPEG-BMIGLBTASA-N	282.303	2.507	0	50	CFAA	
O=C(CCC1CCC1)N1CCN(Cc2cccs2)CC1	362976246	JKHDKAGDAIBSBY-UHFFFAOYSA-N	292.448	2.973	0	50	CFAA	
COc1ccccc1-c1ccc(-c2nccn2C)nn1	216222888	LNMZZJUTHPUFBP-UHFFFAOYSA-N	266.304	2.553	0	50	CFAA	
COc1ccc(OC(F)F)c(CN[C@H](C)c2ncc[nH]2)c1	286176534	QRGHXCZGBNFCDB-SECBINFHSA-N	297.305	2.871	0	50	CFAA	
Cc1cccc(C)c1OC1CN(Cc2ccncc2)C1	72168180	KTOPEBIYKJKBHF-UHFFFAOYSA-N	268.360	2.962	0	50	CFAA	
CCOC[C@@H]1CCCN(C(=O)c2c(C)n[nH]c2C(C)C)C1	158213935	XWYVDJQXLRXASI-CYBMUJFWSA-N	293.411	2.730	0	50	CFAA	
CN1C[C@]2(CCCN(c3ccnc4ccccc34)C2)OC1=O	72453826	NQBCCQBTHGUAHB-KRWDZBQOSA-N	297.358	2.656	0	50	CFAA	
CC(C)Cc1ccc(CN2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)s1	217193060	WXSNFIBRHIIGAE-WDNDVIMCSA-N	279.405	2.709	0	50	CFAA	
Cc1nc(CN[C@H]2CCCC[C@H]2CC(F)(F)F)n[nH]1	451295442	JWTIKDAYCGWHQG-UWVGGRQHSA-N	276.306	2.714	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCC[C@@H]1c1cccnc1	335763797	ANQFFNRAJVBGHQ-CQSZACIVSA-N	255.321	2.695	0	50	CFAA	
CN(Cc1cn(-c2ccccc2)nn1)C1CCSCC1	72137038	NXMHGWUVTROXTK-UHFFFAOYSA-N	288.420	2.595	0	50	CFAA	
CCc1nsc(N2CC[C@@]3(CNc4ccccc43)C2)n1	606443715	XUYHLXLLPDAHFP-OAHLLOKOSA-N	286.404	2.674	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)N1CCCCC1	49890840	GNWXYKCQKDFVKL-NSHDSACASA-N	251.301	2.606	0	50	CFAA	
Cc1ncc(C(=O)Nc2ccc([C@@H](C)C(=O)O)cc2)c(C)n1	263352361	VXEQNCDOZZLGFL-SECBINFHSA-N	299.330	2.534	0	50	CFAA	
COc1cc2nc(N)sc2cc1Br	146442508	NNHNIBUSODSJMQ-UHFFFAOYSA-N	259.128	2.650	0	50	CFAA	
O=C1c2ccccc2OC[C@H]1CNCc1ccccc1	96027098	UCOXBLFDCQXGFN-CQSZACIVSA-N	267.328	2.668	0	50	CFAA	
CCCCO[C@@H]1C[C@@H](N(C)C(=O)c2c[nH]c(C)n2)C1(C)C	267874669	RAWPNKMBAQFKNO-ZIAGYGMSSA-N	293.411	2.774	0	50	CFAA	
Cc1cc(C)c(CNC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)c(C)c1	247318376	FZBNYTKEFWVQAE-FVQBIDKESA-N	288.391	2.731	0	50	CFAA	
CN[C@H](CO)c1cccc(-c2cccc(OC)c2)c1	629692697	REZRFECACWKRDL-MRXNPFEDSA-N	257.333	2.615	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCc1cnc(C)c(C)c1	584903627	CXFKNJMXXFHARD-CYBMUJFWSA-N	272.396	2.636	0	50	CFAA	
CCc1[nH]nc2c1CN(C(=O)[C@H]1CCc3ccccc31)CC2	584893486	GJWNDQGXAAKUOJ-AWEZNQCLSA-N	295.386	2.587	0	50	CFAA	
COC(C)(C)CCNC(=O)c1ccc2c(c1)CCCO2	670452151	LZJHWIWGZRWIPV-UHFFFAOYSA-N	277.364	2.557	0	50	CFAA	
COCCc1nc(-c2ccc(N3CCCCC3)cc2)n[nH]1	670468778	XFINJGYPRFFSSQ-UHFFFAOYSA-N	286.379	2.651	0	50	CFAA	
CCN(CC)C(=O)c1ccc(NCc2cccnc2N)cc1	952964384	QRUKLJQHFVMOLO-UHFFFAOYSA-N	298.390	2.758	0	50	CFAA	
CC1(C)CCc2sc(C(=O)NCCNC3CC3)cc2C1	1875263761	VBFNYUUXXVFVPI-UHFFFAOYSA-N	292.448	2.745	0	50	CFAA	
COC[C@H](OC)c1noc(-c2cc(Cl)ccc2OC)n1	1875307450	ZDNLRROWLPIRRD-NSHDSACASA-N	298.726	2.733	0	50	CFAA	
CC(C)OCCCNC(=O)[C@H](C(C)C)n1cccc1	888103979	QAJYIVHMIZLOQW-AWEZNQCLSA-N	266.385	2.617	0	50	CFAA	
Cc1nc(C(=O)NCc2nc3c(C)cccc3o2)cs1	952977710	VRSFNHLTFQIVDW-UHFFFAOYSA-N	287.344	2.831	0	50	CFAA	
O=C(O)[C@H]1CN(C/C=C/c2ccc(F)cc2)C[C@@H]1C1CC1	1565530608	DXYKKQNGEJJSTJ-RWAOMAIQSA-N	289.350	2.882	0	50	CFAA	
Cc1n[nH]cc1CNc1ccc(Br)cc1CO	897825439	YXAPSBXOGVEWSE-UHFFFAOYSA-N	296.168	2.585	0	50	CFAA	
Cc1cc(O)cc(C(=O)N[C@@H](C)C[C@H](O)c2ccco2)c1	170593228	DHKJHZPEHZGQTA-FZMZJTMJSA-N	289.331	2.536	0	50	CFAA	
CN(C(=O)c1cnccc1O)[C@H]1CCc2ccccc21	170617893	SNGUFYGCBPLAOY-AWEZNQCLSA-N	268.316	2.547	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNCc1cscn1	189236395	SKFWRIXZBAQSGX-PWSUYJOCSA-N	254.399	2.684	0	50	CFAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccccc1)c1cc[nH]c1	190222896	HCMWVESMYQUCMS-ZFWWWQNUSA-N	270.332	2.522	0	50	CFAA	
CC[C@@H](C)CC(=O)N1CCC(CN2CCCCC2=O)CC1	191874566	FUNPUNHXFKAORT-CQSZACIVSA-N	294.439	2.674	0	50	CFAA	
CCc1nnc(Oc2ccc(CCOC)cc2)nc1CC	192040957	GZNQRYRYYOMRSF-UHFFFAOYSA-N	287.363	2.978	0	50	CFAA	
N[C@H](Cc1ccccc1)C(=O)Nc1ccnn1C1CCCC1	1529155456	STWCCPWJSOHDGJ-OAHLLOKOSA-N	298.390	2.507	0	50	CFAA	
Cc1cc(O)nc(C=Cc2cn(C)nc2C(C)(C)C)n1	1857528730	XETIYUNVGSIHNB-UHFFFAOYSA-N	272.352	2.692	0	50	CFAA	
CC(C)(O)CCn1ccnc1-c1ccc(F)c(F)c1	1857667493	SSVCSKOQPLMSGG-UHFFFAOYSA-N	266.291	2.989	0	50	CFAA	
O=C(O)c1ccc(Br)cc1Br	2034442	NAGGYODWMPFKJQ-UHFFFAOYSA-N	279.915	2.910	0	50	CFAA	in-vitro
O=C(O)Cc1cccc(C(=O)NC[C@H]2CCC[C@H](F)C2)c1	1615046377	BIDDLEBIAIDZCR-JSGCOSHPSA-N	293.338	2.572	0	50	CFAA	
C=CC(=O)Nc1ccc(-c2ccc(OC)cc2)nc1	1772718318	JPROCUDUDBALBW-UHFFFAOYSA-N	254.289	2.882	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2	12123071	HYPXQKWLGNQPAC-LLVKDONJSA-N	296.326	2.967	0	50	CFAA	
FC(F)(F)Oc1ccccc1[C@H]1NCCc2nc[nH]c21	12243828	HKXJDKJXHXHBBN-LLVKDONJSA-N	283.253	2.543	0	50	CFAA	
CCCN1CCC(NC(=O)c2cc(C)oc2C)CC1	16580360	NTLCILPFCQJCGE-UHFFFAOYSA-N	264.369	2.501	0	50	CFAA	
COc1ccc(CCNCc2ccco2)cc1OC	19721105	OTIITASUGSGVSA-UHFFFAOYSA-N	261.321	2.629	0	50	CFAA	
CC(=O)N[C@H](c1nc(Cc2ccsc2)no1)C(C)C	19744234	MZJLZZOZVVGZCK-LBPRGKRZSA-N	279.365	2.555	0	50	CFAA	
C(=C\c1ccccc1CNC1=NCCN1)\c1ccccc1	208024728	IVGPSYOVMFVZNW-KHPPLWFESA-N	277.371	2.906	0	50	CFAA	
COc1ccc(-c2n[nH]cc2-c2oc(C)cc(=O)c2O)cc1	1857526880	HFQMCOGEQZGHFB-UHFFFAOYSA-N	298.298	2.720	0	50	CFAA	
COc1cc2cc(C=O)c(Cl)nc2cc1OC	333655	CCJKLPYJNAHFIE-UHFFFAOYSA-N	251.669	2.718	0	50	CFAA	in-vitro
CC(C)Cc1c[nH]c(C(=O)N2CCC[C@]2(C)CCCO)c1	413663175	COWMPQWPQCWVSJ-QGZVFWFLSA-N	292.423	2.980	0	50	CFAA	
C[C@H]1CC[C@]2(CCN(C(=O)CCCCc3c[nH]nn3)C2)C1	118989865	AJLFJLSHMWMBIG-BBRMVZONSA-N	290.411	2.556	0	50	CFAA	
Cc1ccc2c(c1)O[C@H](C)CN2Cc1ccc(C(N)=O)cc1	242164632	WWPHLJXCGZGMBF-CYBMUJFWSA-N	296.370	2.881	0	50	CFAA	
O=C(NC[C@H](CO)CC1CCCCC1)c1cncc(F)c1	252484915	GKLMRTMUAWPCDP-CYBMUJFWSA-N	294.370	2.529	0	50	CFAA	
O=C([C@H]1C[C@@H]1c1ccccc1)N1CCOC2(CCCC2)C1	151514586	YOHPNZKIFXXOBE-CVEARBPZSA-N	285.387	2.962	0	50	CFAA	
COCC1(C(=O)N2CCO[C@H](C3CCCCC3)C2)CCC1	375293887	SYXBFPLJUDHCFO-HNNXBMFYSA-N	295.423	2.611	0	50	CFAA	
CCOCc1cccc(Nc2ncnc3c2ncn3C)c1	588163475	NLGXWMQLYFPNID-UHFFFAOYSA-N	283.335	2.643	0	50	CFAA	
COC(=O)Cc1ccccc1-c1cccc(C(=O)N(C)C)c1	1239922724	PVYBLAPAVKQGOX-UHFFFAOYSA-N	297.354	2.771	0	50	CFAA	
COc1ccc(NC(=O)COc2ccc(OC)cc2)cc1	432878	FZZDTBVWMSLSOU-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
CCO[C@@H]1C(=O)c2c(C)nn(-c3ccccn3)c2CC1(C)C	2080385643	URLVIZAXCVSTOY-MRXNPFEDSA-N	299.374	2.746	0	50	CFAA	
CC1(C)CC[C@@]2(C[C@H]2CNC2=NCCN2)c2ccccc21	2325745014	PHRKNARVJXWEAD-UGSOOPFHSA-N	283.419	2.565	0	50	CFAA	
Fc1cccc2[nH]c(=N[C@@H]3CC[C@H]4CNCC[C@H]4C3)oc12	2325777173	JKOJOUVZTHTXHI-SDDRHHMPSA-N	289.354	2.579	0	50	CFAA	
CCc1c[nH]c2ncc(-c3ccc4nncn4c3)cc12	2325814955	ALWYTLLRUTXCPP-UHFFFAOYSA-N	263.304	2.835	0	50	CFAA	
COc1ncc(Cl)c(C)c1C(=O)Nc1cncs1	2325854835	XEVQPKHFOOLLHA-UHFFFAOYSA-N	283.740	2.761	0	50	CFAA	
O=C(Nc1ccc(Cn2ccnc2)cc1)[C@@H]1CCC=CO1	2325880225	ZCDADBXMTNHCNK-HNNXBMFYSA-N	283.331	2.563	0	50	CFAA	
O=C(Nc1nnc([C@H]2CCCO2)s1)c1cccs1	149535	FBJGAVUWYMPHHL-SSDOTTSWSA-N	281.362	2.703	0	50	CFAA	aggregator
CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1	186630	VUEVUKDEWJGSDM-UHFFFAOYSA-N	289.331	2.659	0	50	CFAA	
O=C(C[C@@H](O)C(Cl)(Cl)Cl)c1ccccc1	283975	JTJFOKGHNOVCTC-SECBINFHSA-N	267.539	2.991	0	50	CFAA	
CCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)o1	529250	NAIDGFMJDNVOST-UHFFFAOYSA-N	259.261	2.793	0	50	CFAA	
CCOCC(=O)Nc1nc2ccc(C)cc2s1	2065861	KLYBZSFNZCMXPR-UHFFFAOYSA-N	250.323	2.580	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(NC2CCC2)CC1	2527168	MNMSQUBVXWZAPZ-UHFFFAOYSA-N	254.374	2.528	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)CCc2ccc(F)c(F)c2)CC1	2356159360	XILUAVHZMJCIAP-JOCQHMNTSA-N	297.345	2.971	0	50	CFAA	
Cc1[nH]c2ccc(Br)cc2c1CC(=O)O	3748627	GYMIIVHLZZZWAD-UHFFFAOYSA-N	268.110	2.866	0	50	CFAA	
Cc1nc2ccnn2c(N(C)CCC[C@H]2CCCO2)c1C	2356167971	KPPZDBUBGYHZSX-AWEZNQCLSA-N	288.395	2.742	0	50	CFAA	
CN1CCC[C@@H](OC(=O)c2ccc(Br)cc2)C1	4898901	FPMRLLRMQAZJHO-GFCCVEGCSA-N	298.180	2.700	0	50	CFAA	
Cc1nc(N[C@@H](C)C(=O)O)c2oc3ccccc3c2n1	6861474	IWVUSUNIFRXFTI-ZETCQYMHSA-N	271.276	2.569	0	50	CFAA	
C[C@@H](CNC(=O)Nc1cccnc1)N(C)Cc1ccccc1	111418846	ODZVUSKBGDDZPP-AWEZNQCLSA-N	298.390	2.724	0	50	CFAA	
Cc1ccccc1CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	101757086	BEELKLAPTNMTEH-WMHQRMGPSA-N	281.355	2.692	0	50	CFAA	
O=C1[C@H](NCc2ccco2)CCCN1c1ccccc1	114510828	LUVBWXKHRADHLV-OAHLLOKOSA-N	270.332	2.565	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)CC1CCCC1	248133746	NXHJCRHOEQIQJR-LSDHHAIUSA-N	264.413	2.652	0	50	CFAA	
COCCC(=O)N1CCCC[C@@H]1c1cccc(F)c1	77485468	AWYXLNLTGFMRIE-CQSZACIVSA-N	265.328	2.916	0	50	CFAA	
OCc1ccc(-c2noc(CSc3ccccn3)n2)cc1	20994004	NIXOXVWLKBHQER-UHFFFAOYSA-N	299.355	2.916	0	50	CFAA	
CC[C@@H](C[C@H](C)CO)NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	252490238	KMWFYWWDKHEWMQ-VCOSZWKGSA-N	293.382	2.843	0	50	CFAA	
CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1	30834801	VSDZOODNEBONNH-UHFFFAOYSA-N	283.331	2.619	0	50	CFAA	
Fc1cc(F)c(F)c(I)c1	61120528	GPBVAOZYTPLSLQ-UHFFFAOYSA-N	257.980	2.709	0	50	CFAA	
C[C@H](c1ccccn1)N(C)Cc1cccn1-c1ncccn1	65383453	NRILPAFILAYCHR-CQSZACIVSA-N	293.374	2.855	0	50	CFAA	
O=C(Cc1ccc2ccccc2c1)N[C@@H]1C[C@H]2OCC[C@@H]12	1074643007	SMRIFTQWZAKICY-GVDBMIGSSA-N	281.355	2.676	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)Cc1ccccc1C(=O)O	216518338	VYRDQFMYFYNAHH-CQSZACIVSA-N	277.364	2.776	0	50	CFAA	
CC1=CC[C@@H]2CN(c3cc(N4CCCC4)cnn3)C[C@@H]2C1	72146840	PYBNSSSTTLJKNC-CABCVRRESA-N	284.407	2.869	0	50	CFAA	
O=C(Cc1cccs1)NCc1ccc2c(c1)CCCO2	74997229	IMQVEJMOIYJWEO-UHFFFAOYSA-N	287.384	2.932	0	50	CFAA	
CN(C)CC[C@H]1CCCCN1Cc1cnn(C)c1C1CC1	72469527	IEMQUNOPRICKRA-MRXNPFEDSA-N	290.455	2.604	0	50	CFAA	
COc1ccc(F)c(F)c1CN(C)Cc1cn(C)nc1C	216517748	VGKZLOKRCQHJBQ-UHFFFAOYSA-N	295.333	2.647	0	50	CFAA	
COc1cccc2ncn([C@H](C)Cc3cccnc3)c(=O)c12	32561034	ORFJOVKIAYSRKB-GFCCVEGCSA-N	295.342	2.604	0	50	CFAA	
FC(F)(F)c1ncnc(Cl)c1Br	36533759	JFRNHGWPQJPTCO-UHFFFAOYSA-N	261.428	2.911	0	50	CFAA	
Cc1cccc(N2CC[C@H](C)[C@H](n3ccnc3)C2)n1	157994892	HOWORNQVRLHNIS-GXTWGEPZSA-N	256.353	2.674	0	50	CFAA	
O=S(=O)(C1CCCCC1)N1CC2(CCCC2)C1	336099024	HMSHYNIOECYFJL-UHFFFAOYSA-N	257.399	2.525	0	50	CFAA	
Cc1c(C)[n+](=O)c(-c2ccc(Cl)cc2)c(C)n1O	136481086	DWPFKSXUHLCZKX-UHFFFAOYSA-N	265.720	2.886	0	50	CFAA	
O=Cc1c[nH]c2c(F)cc(I)cc12	86029302	KJHBVQBQLSUAQO-UHFFFAOYSA-N	289.047	2.724	0	50	CFAA	
CN=c1[nH]c(C)c(-c2cc(OC)c(OC)c(OC)c2)s1	426575005	LLIVUHQPZLCPQC-UHFFFAOYSA-N	294.376	2.608	0	50	CFAA	
Cc1cc(C)cc(NC(=O)Cc2cnn(C)c2C)c1	291999119	LZAPEKXFKALYCZ-UHFFFAOYSA-N	257.337	2.527	0	50	CFAA	
NC[C@@H]1CCN(Cc2ccccc2OC2CCCC2)C1	97499507	XMJXTTUVJYTRIY-AWEZNQCLSA-N	274.408	2.789	0	50	CFAA	
CCCc1nnc(N2CCO[C@H](c3ccc(F)cc3)C2)o1	95355949	BMQZTMMOMZUNJB-ZDUSSCGKSA-N	291.326	2.739	0	50	CFAA	
CCCc1nnc(N(C)Cc2ccc(OC)c(OC)c2)o1	95390609	ZMGZHEZOPNFQDN-UHFFFAOYSA-N	291.351	2.676	0	50	CFAA	
CCCc1nc(C(=O)N(C)[C@H](C)c2ccncn2)cs1	91987024	FQAPVOAOROWTQJ-SNVBAGLBSA-N	290.392	2.719	0	50	CFAA	
CC(=O)O[C@@H]1CCN(CCc2ccccc2)[C@H](C)[C@@H]1C	245257284	YNNDIBSJMPQCKB-JJRVBVJISA-N	275.392	2.891	0	50	CFAA	
Cc1ccc2nc(CNCCc3scnc3C)cn2c1	295128881	YDQFXNXVFAWZTR-UHFFFAOYSA-N	286.404	2.740	0	50	CFAA	
Cc1cc(C)c(CNC(=O)c2ccnc(C(C)C)n2)cn1	244816866	SPWXYDZFLUIHIR-UHFFFAOYSA-N	284.363	2.542	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N(C)[C@@H]2CCCC[C@H]2O)c1	244626806	FTCHBVUEJSRIPZ-FVQBIDKESA-N	291.391	2.524	0	50	CFAA	
Cc1ccccc1N1CCCN(C[C@H]2CCOC2)CC1	248125111	UMTBBLMYQMIVBJ-MRXNPFEDSA-N	274.408	2.544	0	50	CFAA	
CO[C@@H]1CCN(C(=O)c2cnc3ccccc3n2)CC1(C)C	295975715	JIRIPKBEYPAAJS-OAHLLOKOSA-N	299.374	2.517	0	50	CFAA	
COCC1(CN[C@H](C)CN2CCCCCC2)CCC1	824347306	VZXPODQFRSNNSR-OAHLLOKOSA-N	268.445	2.657	0	50	CFAA	
Cc1ccc(N2CCN(C(=O)c3cc[nH]c3C)[C@H](C)C2)cc1	584898116	YZPXPGSFIUGFPG-CQSZACIVSA-N	297.402	2.982	0	50	CFAA	
CC(C)(O)[C@@H]1CCN(Cc2cccc3[nH]ccc23)C1	670450518	LJORNOOYGCXQPU-CYBMUJFWSA-N	258.365	2.761	0	50	CFAA	
O=C(Cc1ccco1)NCCc1ccc(C(F)(F)F)cn1	952990407	FHUDSXSMOKXJFR-UHFFFAOYSA-N	298.264	2.595	0	50	CFAA	
CCO[C@@H]1CCC[C@H]1NCc1cnc2n1CCCCC2	1875284233	RGZIRJJDFWYUMY-HUUCEWRRSA-N	277.412	2.657	0	50	CFAA	
CC(C)(C)c1ncc(C(=O)NCC2[C@@H]3CC[C@@H]23)s1	1875300386	BCJRBWSDUATBEZ-RKDXNWHRSA-N	264.394	2.826	0	50	CFAA	
Cc1nc2c(OC[C@H]3C[N@@]3C3CCC3)cccc2o1	1875379627	SEFQEWDHKIZEBA-PXAZEXFGSA-N	258.321	2.752	0	50	CFAA	
CC(C)(O)Cn1nc(-c2ccco2)nc1[C@H]1C[C@H]2C=C[C@@H]1C2	1565516726	MJLRBXOHDKILPP-XQQFMLRXSA-N	299.374	2.989	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)CC[C@H]1C1CCC1	1535538956	ODAJERWGGIOSPD-NEPJUHHUSA-N	283.368	2.887	0	50	CFAA	
COC(=O)c1ccc2c(n1)CCCN2C(=O)OC(C)(C)C	91303235	OJWKXBLNHUDMNU-UHFFFAOYSA-N	292.335	2.556	0	50	CFAA	in-vitro
O=C1COc2cccc(OCc3ccccc3)c2N1	91601035	AGBBIYMYUOTIMV-UHFFFAOYSA-N	255.273	2.597	0	50	CFAA	in-vitro
CCOCc1ccc(-c2noc(-c3ccnn3C)n2)cc1	273798468	UJBVHEHHLJTOLH-UHFFFAOYSA-N	284.319	2.674	0	50	CFAA	
O=S(=O)(Nc1ccccc1OC(F)F)c1ccco1	170602982	FNULOVLAMMSPMD-UHFFFAOYSA-N	289.259	2.682	0	50	CFAA	
CC1(C)CC[C@@H](CN2CCC(O)(c3ccccc3)CC2)O1	187556968	UHQXZTIFHVDIJE-INIZCTEOSA-N	289.419	2.928	0	50	CFAA	
C[C@]1(NC(=O)Nc2ccc3ccccc3n2)CCCOC1	640518873	LRHLCTNZAXRLDS-INIZCTEOSA-N	285.347	2.925	0	50	CFAA	
Cc1csc(Cn2cc(-c3csc(C)n3)nn2)n1	641063999	MEJWVQNVPCMWEL-UHFFFAOYSA-N	277.378	2.523	0	50	CFAA	
Cc1noc(C)c1-c1cccc(O[C@@H](C)C(=O)O)c1	563439329	UQENOSRLCSUXLL-JTQLQIEISA-N	261.277	2.810	0	50	CFAA	
CC(C)(C)n1cc(/C=C/c2cc(O)nc(C3CC3)n2)nn1	579447528	MGMKQVNUBUUBLD-VOTSOKGWSA-N	285.351	2.577	0	50	CFAA	
CO[C@H]1COCC[C@@H]1Nc1cc(C)c2ccc(F)cc2n1	1506422087	OKEUWGGCXDQGDS-ZFWWWQNUSA-N	290.338	2.898	0	50	CFAA	
CCCOc1ccc(Cl)cc1C(=O)N1CCN(C)CC1	19908752	SUOVKYXWHOVQMC-UHFFFAOYSA-N	296.798	2.516	0	50	CFAA	
Cc1cnn(C2CCN([C@@H](C)c3ncc(C)o3)CC2)c1	1614998248	CJDVRWANFALAOJ-ZDUSSCGKSA-N	274.368	2.886	0	50	CFAA	
CC(C)(C)NS(=O)(=O)Cc1cccc(Cl)c1	12381498	GMNQSDVJQIWJSG-UHFFFAOYSA-N	261.774	2.558	0	50	CFAA	
Cc1noc(-c2ccc(N[C@H](C)Cc3cccnc3)nc2)n1	15063018	CCAYOLORBZJYDF-LLVKDONJSA-N	295.346	2.878	0	50	CFAA	
Cc1n[nH]c2c1[C@@H](c1ccccc1F)SCC(=O)N2	15670661	HDDIZAYYQKGLNK-GFCCVEGCSA-N	277.324	2.632	0	50	CFAA	
CCC(=O)c1ccccc1OCCN1C[C@H](C)O[C@H](C)C1	16488402	YYHPOBZNOJGLHZ-OKILXGFUSA-N	291.391	2.767	0	50	CFAA	
CCCN1CCC(NC(=O)c2csc(C)c2C)CC1	16603412	MDHBLMIDUVRFQU-UHFFFAOYSA-N	280.437	2.969	0	50	CFAA	
c1ccc(CCN2CCC(NN3CCCCC3)CC2)cc1	19170686	PFHVMUHGTPAIKU-UHFFFAOYSA-N	287.451	2.684	0	50	CFAA	
Cc1cccc(CN2CCN(Cc3ccco3)CC2)c1	19367880	VOAXNTXYXRVNCW-UHFFFAOYSA-N	270.376	2.906	0	50	CFAA	
CC[C@H](C)N1CCN(Cc2cc(OC)ccc2OC)CC1	19499929	FYWWOWBQGGLIGK-AWEZNQCLSA-N	292.423	2.620	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@H](CCCF)C1	160645568	OWLNCQAAJCVUPV-SNVBAGLBSA-N	259.321	2.562	0	50	CFAA	
O=C(NC[C@H](O)c1ccccc1)c1cccc(Cl)c1	49960	WUFPRBZLQQMYBY-AWEZNQCLSA-N	275.735	2.803	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(CCOc2cccc(C=O)c2)C1	9261386	XEHJICFNDYDDQD-ZIAGYGMSSA-N	261.365	2.856	0	50	CFAA	in-vitro
CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)c1csc(O)n1	334195736	XMQAOTFFMIPIJG-ZETCQYMHSA-N	294.298	2.652	0	50	CFAA	
CC(C)(Cc1cccc(CC(C)(C)C(=O)O)c1)C(=O)O	12465779	BZWQVGTVYGEXTE-UHFFFAOYSA-N	278.348	2.993	0	50	CFAA	in-vitro
CC[C@@]1(C)CCN(C(=O)c2cc(-c3ccncc3)nn2C)C1	906979963	UWHXQDXIKIIMNA-KRWDZBQOSA-N	298.390	2.744	0	50	CFAA	
C[C@H](NC(=O)c1ccc(Br)cc1)[C@H]1CCCO1	6725974	MUWGSGMGIJGAGL-JOYOIKCWSA-N	298.180	2.746	0	50	CFAA	
O=C(c1cc(F)c(Cl)cc1Cl)N1CCCNCC1	237908468	XDBMWLMZHHVWQU-UHFFFAOYSA-N	291.153	2.568	0	50	CFAA	
CC(C)(C)SCCN1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1	253393247	XHVRRRNAJFAUNC-WUHRBBMRSA-N	255.427	2.627	0	50	CFAA	
CC1(C)C[C@H]2C[C@@](C)(CN2Cc2csnn2)C1	335705616	FZOURAXCFORBQU-WCQYABFASA-N	251.399	2.939	0	50	CFAA	
FC(F)(F)c1nc(Br)c2ncccn12	952959295	QLJWBOVFKXDBKU-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	
Cn1nc(C2CC2)cc1NC(=O)N[C@H]1CCC2(CC2)C1	2325799302	JRFPUTSJIGEVDW-NSHDSACASA-N	274.368	2.752	0	50	CFAA	
COc1ccc(C[C@H](CN)CO)cc1-c1ccccc1F	899319550	LORZNKJMSKWSRQ-CYBMUJFWSA-N	289.350	2.611	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	111384	COIAHVCRTLKOEI-CQSZACIVSA-N	294.354	2.987	0	50	CFAA	
COc1ccccc1CNC(=O)CCc1ccccc1	299076	SVSGEVVBWBPTFI-UHFFFAOYSA-N	269.344	2.944	0	50	CFAA	
Cc1[nH]c(C)c(Br)c(=O)c1Br	392048	XOZPAKAYGQIDBT-UHFFFAOYSA-N	280.947	2.517	0	50	CFAA	
O=C(COc1ccc(F)cc1)N1CCCCCC1	469026	CTEUKKSDQHHJAW-UHFFFAOYSA-N	251.301	2.607	0	50	CFAA	
c1ccc(Cc2ncoc2-c2cccc3ncnn23)cc1	2356147107	IAZZSRPCQABKSQ-UHFFFAOYSA-N	276.299	2.975	0	50	CFAA	
CSc1cnn(-c2ccccc2)c(=O)c1SC	4010834	GOMPDGGGHOZNIN-UHFFFAOYSA-N	264.375	2.676	0	50	CFAA	
COC(=O)c1ccc(-n2nc(C(C)(C)C)cc2N)cc1	4813507	LJDLEEKULCGTLS-UHFFFAOYSA-N	273.336	2.539	0	50	CFAA	
ClC1=CC[C@@H]2CN(CCN3CCCC3)C[C@H]2C1	22588963	QLOKZGCVMSPXQI-CHWSQXEVSA-N	254.805	2.547	0	50	CFAA	
COc1cccc(OCCCCCN2CCOCC2)c1	23115448	BDXFEJWEZXFCHM-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
CCN(CCc1ccc(F)cc1F)Cc1nccn1C	20868683	MVPQUYIFVHSDOR-UHFFFAOYSA-N	279.334	2.763	0	50	CFAA	
Cc1noc2ncc(-c3nc(-c4cncs4)no3)cc12	350905935	CXJCRHOPUGVAFL-UHFFFAOYSA-N	285.288	2.705	0	50	CFAA	
Cc1cc(C(=O)Nc2ncccc2C)c2c(C)nn(C)c2n1	24364580	ZWCRRUKUCAPAML-UHFFFAOYSA-N	295.346	2.541	0	50	CFAA	
COc1cccc([C@H]2C[C@H](O)CN2c2ncccc2F)c1	283384501	DMLZOEHIFKDMBM-SWLSCSKDSA-N	288.322	2.542	0	50	CFAA	
CCOC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12	38418726	WXWCGWHURZEBEH-UHFFFAOYSA-N	251.669	2.567	0	50	CFAA	
COc1cc(Cl)ccc1-c1nnc(N2CCCC2)n1C	283767206	ISPZOEYLJWTWJT-UHFFFAOYSA-N	292.770	2.744	0	50	CFAA	
c1cc2c(cc1-c1noc(COCC3CC3)n1)CCO2	154930502	WCWDEPGPOGKLQL-UHFFFAOYSA-N	272.304	2.598	0	50	CFAA	
CSC[C@@H](C)N[C@@H](C)c1ccc2c(c1)OCO2	131585909	XTZZDGAGSLXOLZ-ZJUUUORDSA-N	253.367	2.817	0	50	CFAA	
Cc1ccc(CN2CCC(N3CCCC3=O)CC2)cc1C	71745551	IQOOPFXRDRWNOL-UHFFFAOYSA-N	286.419	2.890	0	50	CFAA	
Cc1cc(NC[C@@H](c2ccco2)N(C)C)n2nc(C)cc2n1	72468464	CRFBABVJDHUWBO-ZDUSSCGKSA-N	299.378	2.654	0	50	CFAA	
COCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CO)O2	34069673	JQGLXFODQGLGTH-INIZCTEOSA-N	280.364	2.671	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CN[C@@H](C)C(=O)O)o1	262041087	PDAYKOCZZIOEJU-JTQLQIEISA-N	277.295	2.957	0	50	CFAA	
CCSc1ncc(CN2CCCC[C@H]2CCOC)cn1	215518683	IPSNKOFKEJBSJZ-AWEZNQCLSA-N	295.452	2.980	0	50	CFAA	
CCOC(=O)C1(NC(=O)OCc2ccccc2)CC=CC1	44124043	KWPVMQODERTUIK-UHFFFAOYSA-N	289.331	2.565	0	50	CFAA	
CN(C)C(=O)Cc1ccc(Nc2ccc3c[nH]nc3c2)cc1	1174500804	ZJIIQPBLVFARBX-UHFFFAOYSA-N	294.358	2.937	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2cncnc2C2CC2)o1	454263760	FYGHLVPBYGYSPD-UHFFFAOYSA-N	271.320	2.528	0	50	CFAA	
O=C(Nc1ccc2c[nH]nc2c1)[C@@H]1[C@H]2CCCC[C@H]21	245468711	UCVGFYUQCBHZDX-IMRBUKKESA-N	255.321	2.938	0	50	CFAA	
CSc1cccc(NC(=O)NC[C@@H]2CCOC2)c1	43156732	QHPUIIRRIWHURB-JTQLQIEISA-N	266.366	2.567	0	50	CFAA	
CSc1ncccc1C(=O)N[C@@H]1COC2(CCCC2)C1	222734029	BFYAXNPFGHYCRB-NSHDSACASA-N	292.404	2.635	0	50	CFAA	
CC(C)[C@@H](C)NC(=O)N(C)Cc1nc2ccc(F)cc2[nH]1	426361438	VYELAGCTJMNLMP-SNVBAGLBSA-N	292.358	2.888	0	50	CFAA	
O=C(NCCCc1ccncc1)[C@@H]1CCc2ccccc2C1	221224152	NZAIXAWCMPILQJ-GOSISDBHSA-N	294.398	2.936	0	50	CFAA	
CC(CO[C@@H]1CCCCO1)CO[C@@H]1CCCCO1	43199368	CXLSKZQAFOLIIW-ZIAGYGMSSA-N	258.358	2.709	0	50	CFAA	
Nc1nc(N2CCc3ccccc3C2)nc2ccccc12	95405723	YBLDHEHMXSEZJU-UHFFFAOYSA-N	276.343	2.775	0	50	CFAA	
Cc1cc(F)ccc1OCC(=O)N1CCCCC1	162060760	RZDMHTLTUFKDJW-UHFFFAOYSA-N	251.301	2.525	0	50	CFAA	
Cc1cc(-c2cncc(N)c2)cc2sc(=N)[nH]c12	426496903	LDEAJIVORMPWGL-UHFFFAOYSA-N	256.334	2.661	0	50	CFAA	
Cc1cc(C)n(CCCNCc2ccc(-c3cc[nH]n3)o2)n1	433345051	VFNJFZJOPKZJON-UHFFFAOYSA-N	299.378	2.663	0	50	CFAA	
CC(C)[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1C(=O)O	91325345	WHEPMMNTBJKAHU-UONOGXRCSA-N	265.328	2.614	0	50	CFAA	
CCCCC[C@@H](C)N1C(=O)C2=C(CCCC2)[C@@H]1O	334163540	WGJHDKYMNGJELS-RISCZKNCSA-N	251.370	2.986	0	50	CFAA	
CCc1noc([C@@H](C)N(C)C[C@@H](C)c2nccs2)n1	183981960	CVVQEXNSYFXLAC-NXEZZACHSA-N	280.397	2.885	0	50	CFAA	
OCc1cc(Br)c(Br)cc1F	263624165	OANRWDQDNVDART-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
CN1CC[C@H]2CCN(C(=O)Nc3cccc(Cl)c3)[C@H]2C1	272486033	VNHJRPIXLNHDGH-FZMZJTMJSA-N	293.798	2.898	0	50	CFAA	
COC(=O)c1cc(F)c(F)c(Br)c1F	144072134	HKCUQFNDBXGXNC-UHFFFAOYSA-N	269.016	2.653	0	50	CFAA	
Cc1cccc(-n2ncnc2-c2cccn2C2CC2)n1	825230908	VOXVPSXMCUFUHP-UHFFFAOYSA-N	265.320	2.774	0	50	CFAA	
CN1CCC(N[C@H](c2ccncc2)c2ccc(F)cc2)CC1	584890072	VNEFGHJJTOVWOO-SFHVURJKSA-N	299.393	2.994	0	50	CFAA	
COc1c(F)cccc1CN1C[C@@H]2CCC[C@H](C1)CN2C	670440527	MQGGNQBDOGLHLO-ZFWWWQNUSA-N	292.398	2.750	0	50	CFAA	
C=CC(=O)N[C@@H](c1ccc(C)cc1)c1ccccn1	863971498	VQZOWFZXSKOGCY-INIZCTEOSA-N	252.317	2.782	0	50	CFAA	
Cc1nonc1NC(=O)[C@@]1(c2ccc(F)cc2)CC1(C)C	875270383	WIBZCPZVFNBGCD-HNNXBMFYSA-N	289.310	2.824	0	50	CFAA	
CC(C)(C)n1nc(-c2ccco2)nc1[C@@H]1CCCNC1	952988978	REBKVAHBFHZLRW-LLVKDONJSA-N	274.368	2.760	0	50	CFAA	
CN1Cc2ccccc2[C@H](NCc2cc(C3CC3)n[nH]2)C1	1875272034	OBHJMVOPMUPZAF-QGZVFWFLSA-N	282.391	2.563	0	50	CFAA	
O=C(c1cncn1-c1ccccc1Cl)N1CC2(CC2)C1	1875294439	RZGQLTZJWJDAFZ-UHFFFAOYSA-N	287.750	2.762	0	50	CFAA	
C[C@H](C(=O)N1CCCC1)c1cc2ccccc2nc1O	1875326244	DTQTULWBKNOIKT-NSHDSACASA-N	270.332	2.666	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)s1	131947767	VYJKRYSQPYSOTH-LLVKDONJSA-N	287.340	2.885	0	50	CFAA	
Cc1nnccc1C(=O)Nc1cccc(N2CCCC2)c1	269931643	ISNGHOFVEIELRM-UHFFFAOYSA-N	282.347	2.638	0	50	CFAA	
CN(C)C1(C)CCC(Nc2cccc(F)c2C(N)=O)CC1	895003021	RCNZHNPJLQCTIW-UHFFFAOYSA-N	293.386	2.599	0	50	CFAA	
C[C@H](C(=O)Nc1cc(C(F)(F)F)[nH]n1)c1ccccn1	1774384232	TZZDNRGFOBXDRC-ZETCQYMHSA-N	284.241	2.566	0	50	CFAA	
C[C@H](c1ccccc1Cl)N1CC[C@H](C(=O)O)C1	86789653	XKTHIHODVJOCJH-ZJUUUORDSA-N	253.729	2.808	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCCC2)[C@@H]1C(=O)O	1775954806	KYMXIKWLTAPHOH-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
O=c1c2cccc(F)c2ncn1[C@H]1C[C@H]2CC[C@@H]1C2	1565531463	CNQOZPFTWSAJGN-CWSCBRNRSA-N	258.296	2.897	0	50	CFAA	
CCc1ccc(CN2C(=O)N[C@H](C(C)(C)C)C2=O)s1	170592496	JPTSPKSSONMPBU-NSHDSACASA-N	280.393	2.777	0	50	CFAA	
Cc1ccc(-c2cn(CCCn3ccnc3C)nn2)cc1	641149134	CCSWPBSJGVZRPU-UHFFFAOYSA-N	281.363	2.849	0	50	CFAA	
Cc1nnc(N2CC[C@@H](C(C)(C)O)C2)c2ccccc12	721864323	VLOYOELKYACSLD-GFCCVEGCSA-N	271.364	2.535	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)C[C@@H](C)n2ccnc2)C1	577639973	XKLBVBSIEZRNGP-KGLIPLIRSA-N	295.452	2.968	0	50	CFAA	
Cc1cc(CN2CCOCC(F)(F)C2)ccc1F	809788084	MXKRERROLANNJH-UHFFFAOYSA-N	259.271	2.602	0	50	CFAA	
Clc1ccsc1CN1CCC[C@@H](c2nc[nH]n2)C1	336379895	TUUUEEPTZLBKHM-SECBINFHSA-N	282.800	2.899	0	50	CFAA	
O=C(CCCc1ccc(F)cc1)N1CCC[C@H]1C1(O)CC1	1772809253	QSGITRXKVQDZOB-HNNXBMFYSA-N	291.366	2.664	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)Cc1c(F)cccc1Cl	16578507	XQSPPXJKCURZCC-MRVPVSSYSA-N	279.764	2.697	0	50	CFAA	
C[C@@H](CC(=O)N1CCC(C(=O)O)CC1)c1ccccc1F	237314618	GIQPOTJHSALXSF-NSHDSACASA-N	293.338	2.643	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)[C@H](C)OCC1CC1)CCO2	585082348	GXKRZKIFORNTIF-ZDUSSCGKSA-N	289.375	2.531	0	50	CFAA	
O=C(N[C@H]1CC12CCCCC2)c1ccc2nc(CO)[nH]c2c1	901304002	ODKDBOLGCKFYKA-AWEZNQCLSA-N	299.374	2.508	0	50	CFAA	
O=C(CNc1cccc(-c2nccs2)c1)NC1CC1	901488598	UJRGGOSAWXGDMQ-UHFFFAOYSA-N	273.361	2.501	0	50	CFAA	
O=C(NCC1=CCCCC1)c1cnc(NC2CC2)s1	908521314	AYKAFBUMQGBUPB-UHFFFAOYSA-N	277.393	2.948	0	50	CFAA	
CC(=O)N1CC[C@@H]2CN(Cc3ccccc3F)C[C@@H]2CC1	946419867	YFCSODKUGYJIJK-GASCZTMLSA-N	290.382	2.516	0	50	CFAA	
CCN(CC)C(=O)N1CCN(c2cccc(Cl)c2)CC1	1728783	OYEJIMSWYNTFQB-UHFFFAOYSA-N	295.814	2.924	0	50	CFAA	
CC(C)Oc1ccc2cc(C(=O)N3CCC3)[nH]c2c1	2325789973	ZSMMIEJPBDZXML-UHFFFAOYSA-N	258.321	2.801	0	50	CFAA	
c1ccc(-c2cnc[nH]c2=NCC2[C@@H]3CC[C@@H]23)cc1	2325875373	PLXSCHBPXRZQJN-CHWSQXEVSA-N	251.333	2.633	0	50	CFAA	
C[C@@H]1CCN(Cc2coc3ccccc23)[C@@H]1C(=O)O	227154281	NUSIWVOWEBVYAW-YGRLFVJLSA-N	259.305	2.728	0	50	CFAA	
CC(=O)c1cnc2cc(-c3ccccc3)nn2c1C	95995	ZVNLZHPPJSDVPZ-UHFFFAOYSA-N	251.289	2.907	0	50	CFAA	aggregator
CC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1	193094	LULPVEOWNXAQKO-UHFFFAOYSA-N	286.312	2.875	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)Nc1ccccc1F	398279	YTAZNRYFLRKIRI-UHFFFAOYSA-N	273.267	2.569	0	50	CFAA	
COc1ccc(C(NC=O)c2ccc(OC)cc2)cc1	448741	WYJKGEVKQVHGGQ-UHFFFAOYSA-N	271.316	2.539	0	50	CFAA	
CC(C)(C)c1ccc(C(=S)N2CCOCC2)cc1	467268	PPNGJCJXLGMFJB-UHFFFAOYSA-N	263.406	2.992	0	50	CFAA	
O=C(C1CCC1)N1CCN(c2ccc(Cl)cc2)CC1	1002668	FYXKFTAYFMWHTD-UHFFFAOYSA-N	278.783	2.789	0	50	CFAA	
Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCCCC1	2674817	NPDKCEQNSNHTEI-AWEZNQCLSA-N	283.799	2.874	0	50	CFAA	
CCCCNCCOCCOc1ccc(OCC)cc1	3003936	XSSIFEFYDUAIRW-UHFFFAOYSA-N	281.396	2.870	0	50	CFAA	
O=C(O)c1ccccc1C(=O)c1cc(Cl)ccc1O	3157157	QJZKSSHNNWOENF-UHFFFAOYSA-N	276.675	2.975	0	50	CFAA	
COC(=O)c1cccc(NC(=O)Cc2cccs2)c1	3559146	ACWCABOKZXUWKH-UHFFFAOYSA-N	275.329	2.716	0	50	CFAA	
CCOc1ccc(/C=C2\[C@@H](O)C3CCN2CC3)cc1	4832593	BFTBGHJUBQUVCU-SFKKXYGYSA-N	259.349	2.513	0	50	CFAA	
COc1ccc(CCNC(=O)Cc2ccccc2C)cc1	6730366	MNXUGFDRVBNYCW-UHFFFAOYSA-N	283.371	2.905	0	50	CFAA	
CC(C)C(=O)N(Cc1ccsc1)C[C@@H]1CCCO1	55108227	ZXISOBSTISLQHI-ZDUSSCGKSA-N	267.394	2.912	0	50	CFAA	
O=C(O)CSc1nc(-c2ccccc2)cs1	8362715	TXVPLTOTVAGBDN-UHFFFAOYSA-N	251.332	2.987	0	50	CFAA	
Cc1ccc(-n2nc(C)c3c(C)cc(=O)[nH]c32)cc1	8828750	CXHMMBSVAPYKCF-UHFFFAOYSA-N	253.305	2.639	0	50	CFAA	
CS[C@H](CNC(=O)Cc1ccc(O)cc1)C(C)(C)C	343573317	VPLFUICQXCKEQC-CYBMUJFWSA-N	281.421	2.829	0	50	CFAA	
Cc1ccc2ccccc2c1N1C[C@@H](C(=O)O)CC1=O	65463034	KIBGOKAPDJIEOF-LBPRGKRZSA-N	269.300	2.586	0	50	CFAA	
CC(=O)CCCC(=O)Nc1ccc2nc(S)[nH]c2c1	119359102	MXTGOIQTNVYRCH-UHFFFAOYSA-N	277.349	2.549	0	50	CFAA	
S=c1[nH]nc(C2CC2)n1-c1ccc2c(c1)OCO2	20588510	KGORHXRTOCIEQA-UHFFFAOYSA-N	261.306	2.536	0	50	CFAA	
Cc1cnccc1CNC(=O)C(C)(C)c1c(C)noc1C	281147151	WDAFBRUFLSIBFV-UHFFFAOYSA-N	287.363	2.589	0	50	CFAA	
Cc1cccc(OC[C@H](O)CNCCc2ccccc2)c1	32131628	TVEJWFVHZHIXAX-QGZVFWFLSA-N	285.387	2.567	0	50	CFAA	
C[C@@]1(C(=O)N2CCCCCC2)CC1(Cl)Cl	2115668	UFXCJTODPZRFIG-JTQLQIEISA-N	250.169	2.973	0	50	CFAA	
CC(C)CC(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1	4053759	AMPXCCLKQGEKEK-UHFFFAOYSA-N	285.347	2.569	0	50	CFAA	
Cc1nccc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)n1	230196987	ZEJOQMDNQJNOKI-CORIIIEPSA-N	273.380	2.826	0	50	CFAA	
O[C@@H]1CCOC[C@H]1[C@H]1CCCN1c1ccc2ccccc2n1	359300593	MVCCRKYHJOQFJM-USXIJHARSA-N	298.386	2.601	0	50	CFAA	
CCCn1cc(CN(C)C[C@@H]2CCCCN2C)c(C)n1	216412288	IWZARZZHMDJRIH-INIZCTEOSA-N	278.444	2.518	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1	363616518	CARKLQZZNUFJQO-BLLLJJGKSA-N	290.382	2.562	0	50	CFAA	
Cc1ccc(C)c([C@H]2CN(C(=O)c3cn[nH]c3)[C@H](C)CO2)c1	172728693	QMTXSSNERUOBIF-CZUORRHYSA-N	299.374	2.629	0	50	CFAA	
O=C(c1ccoc1Cl)N1CCC[C@H](OCC2CC2)C1	365318708	AIKDWCNXKKROBA-NSHDSACASA-N	283.755	2.964	0	50	CFAA	
c1ccc2c(C[C@H]3COCCN3Cc3cc[nH]c3)c[nH]c2c1	367243249	IRORCCIVIJQTOW-INIZCTEOSA-N	295.386	2.940	0	50	CFAA	
COCCC(=O)N1CCCC[C@H]1c1cccc(F)c1	77485469	AWYXLNLTGFMRIE-AWEZNQCLSA-N	265.328	2.916	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@@](C)(C(=O)O)C1)c1ccccc1F	237542107	WEHFTZLGSLENFM-BDJLRTHQSA-N	293.338	2.643	0	50	CFAA	
Cc1cn(-c2ccc(-c3csc(CO)n3)cc2)cn1	40450015	YUYLSVGDKITEOO-UHFFFAOYSA-N	271.345	2.797	0	50	CFAA	
Cc1cc(CN(C)C(=O)C[C@H](C)c2c(C)noc2C)no1	129859473	ZUFLZODOSSCVST-VIFPVBQESA-N	291.351	2.740	0	50	CFAA	
CC[C@H](NC(=O)CCN1CCCCC1)c1ccncc1	223671081	RDGUSVYIAQQRDQ-HNNXBMFYSA-N	275.396	2.525	0	50	CFAA	
CC(C)(CNc1cccc(C(=O)O)n1)C1(O)CCCC1	263434024	UOPFOAUEMAOCLX-UHFFFAOYSA-N	278.352	2.523	0	50	CFAA	
C[C@H](c1ccc(-c2cnsn2)cc1)N1CCOCC1	426490513	PTDJUBBKUQVXAT-LLVKDONJSA-N	275.377	2.598	0	50	CFAA	
Cc1nc(N)cc(NCCCc2ccccc2F)n1	92081299	JNCNZMOZLKVXEC-UHFFFAOYSA-N	260.316	2.551	0	50	CFAA	
CCNC(=O)Nc1ccc(-c2cc(C(N)=O)ccc2C)cc1	96141557	OVIZLHZDIBXVST-UHFFFAOYSA-N	297.358	2.902	0	50	CFAA	
Cc1ccc([C@H](C(=O)O)N(C)CC2CCOCC2)c(F)c1	95378418	VPRPCFYACYERCK-OAHLLOKOSA-N	295.354	2.618	0	50	CFAA	
CCc1n[nH]c(C(=O)N[C@H](C)C2=CCCCC2)c1C	96153360	ZBPLGHKQYWWTDG-LLVKDONJSA-N	261.369	2.899	0	50	CFAA	
COCc1cc(-c2ccc(OC)c3ncccc23)ncn1	97805491	YLDIEUYFRFSDCM-UHFFFAOYSA-N	281.315	2.847	0	50	CFAA	
CCC1=NO[C@H](Cn2c(C)cc(=O)c3ccccc32)C1	95362130	NSCVLBHAHIDGIZ-ZDUSSCGKSA-N	270.332	2.865	0	50	CFAA	
CCCCCC[C@H]1[C@H](C(C)=O)[C@](C)(O)CC(=O)[C@H]1C(C)=O	248188410	IZGODBBOEQDHGP-BSWAZPDLSA-N	296.407	2.707	0	50	CFAA	
C[C@H]1CN(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)C[C@@H](C)O1	245227733	MRYZKUUYIOAOBR-IWSXDTNSSA-N	292.467	2.749	0	50	CFAA	
CSCC(=O)N[C@@H](CC(C)C)c1cccnc1	299799709	YRUCIWUKNCUZGJ-LBPRGKRZSA-N	252.383	2.648	0	50	CFAA	
CC[C@@H](C(=O)N(C)Cc1ccnc(C)c1)n1cccc1	584895737	KILUYVKHVBQJQY-HNNXBMFYSA-N	271.364	2.801	0	50	CFAA	
C[C@H](CCCCC(=O)O)NCc1ccnc2[nH]ccc12	1875263600	UWFHDBZHAGGKLZ-LLVKDONJSA-N	275.352	2.686	0	50	CFAA	
Cn1nc(C(=O)N2C[C@H](c3ccccc3)CC2(C)C)cc1O	885233001	WXNWUJRNKLZPTQ-CYBMUJFWSA-N	299.374	2.534	0	50	CFAA	
CN1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1C[C@@H]1C1CCCCC1	887268675	RJMTUFHKGKGAFG-HZMVEIRTSA-N	290.451	2.898	0	50	CFAA	
Cc1n[nH]cc1C1CCN(c2cccc([C@H](C)O)n2)CC1	893734014	DBKANEFNWYEFFL-LBPRGKRZSA-N	286.379	2.550	0	50	CFAA	
Fc1ccc(C[C@@H]2CCCN2c2ncnc3[nH]cnc23)cc1	674043976	RZSCQCNEPZTJEQ-ZDUSSCGKSA-N	297.337	2.704	0	50	CFAA	
CC[C@H](C)CS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	170626475	COQIICRPRFYAKG-ZDEQEGDKSA-N	261.431	2.777	0	50	CFAA	
Cc1cc(CNC(=O)C/C=C/Cc2ccccc2)no1	585121974	IDFCDGJJTAAWCD-AATRIKPKSA-N	270.332	2.788	0	50	CFAA	
Cc1cncc(CN2CCC(O)(c3ccccc3)CC2)c1	190034784	BNUNAQBIPNYRMU-UHFFFAOYSA-N	282.387	2.874	0	50	CFAA	
COCc1cc(NC(=O)Nc2cccc3[nH]ccc23)ncn1	192283260	HXZLOWUYEHADCW-UHFFFAOYSA-N	297.318	2.748	0	50	CFAA	
CCCc1noc(CN2CCC[C@]2(CCC)COC)n1	194934000	JNKUMAOELYVNPW-OAHLLOKOSA-N	281.400	2.803	0	50	CFAA	
OCC[C@@H](CN[C@@H]1CCC[C@@H]2C[C@@H]21)c1ccccc1	667873298	YFHJFYJGSKSKEF-LTIDMASMSA-N	259.393	2.931	0	50	CFAA	
C[C@@H]1CCC[C@H](N2CCN(Cc3ccccn3)CC2)C1	19789920	QUJMCKIWJMBVEL-WBVHZDCISA-N	273.424	2.778	0	50	CFAA	
Cc1ccc(OC2CN(C3CCSCC3)C2)cc1	1506398732	SKSVVICGNJRHQA-UHFFFAOYSA-N	263.406	2.954	0	50	CFAA	
CC(C)n1ccnc1-c1ccc2c(c1)CN(C)C2=O	1875247361	TYGZVFOFTXBIAA-UHFFFAOYSA-N	255.321	2.717	0	50	CFAA	
Ic1cccc([C@@H]2CCCN2)c1	3732253	GOTZSBYCEAUXCK-JTQLQIEISA-N	273.117	2.716	0	50	CFAA	in-vitro
C[C@@]1(C(=O)NCCCc2cnoc2)C[C@H]2CC[C@H]1C2	1615545545	AQSVLCFHIPFNDT-CORIIIEPSA-N	262.353	2.550	0	50	CFAA	
CCC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1	11355218	UXXUAEFBUMPZCG-KGLIPLIRSA-N	288.391	2.653	0	50	CFAA	
CN1CCN(CCOc2ccccc2-c2ccccc2)CC1	19802467	XLSUKOJZGMOVBW-UHFFFAOYSA-N	296.414	2.980	0	50	CFAA	
FC1(F)CCN(c2ccc(C(F)(F)F)cn2)C1	169725719	JSYKZQOQFBTUSD-UHFFFAOYSA-N	252.186	2.946	0	50	CFAA	
O=C1NC(=O)/C(=C\Nc2ccc(Br)cc2)S1	5571731	IUJJXTZDMSLJJR-VMPITWQZSA-N	299.149	2.685	0	50	CFAA	
Cc1cccc(CN2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)c1	1857700383	BDGFWPUNQYWGQZ-HZMVEIRTSA-N	257.377	2.709	0	50	CFAA	
O=C(N=c1[nH][nH]cc1-c1ccc(F)cc1)[C@@H]1C[C@@H]2C=C[C@H]1C2	1875243975	GVBQCASNHPEYIC-SCDSUCTJSA-N	297.333	2.788	0	50	CFAA	
Cc1ccsc1C(=O)N(C)C[C@H]1CCn2ccnc2C1	328616101	BJFLOMWCEJDVFQ-LBPRGKRZSA-N	289.404	2.588	0	50	CFAA	
O=C(C1CCOCC1)N1CCC[C@H](Nc2ccccc2)C1	126163600	UAIUFDWNGCFQEB-INIZCTEOSA-N	288.391	2.516	0	50	CFAA	
CO[C@@H](C(=O)Nc1cnc2[nH]nc(C)c2c1)c1ccccc1	126524310	ZHBCJZFZUIVEBS-CQSZACIVSA-N	296.330	2.593	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)cc1	10384238	JRDUHCQHWWEBQK-HRCADAONSA-N	277.408	2.998	0	50	CFAA	
Cc1ccc(C)c(C(=O)N[C@@H](CN)C2CCCCC2)c1	127339161	KOAKHWCVGPCAPW-INIZCTEOSA-N	274.408	2.941	0	50	CFAA	
O=c1cc(-c2ccccc2)oc2cc3c(c(O)c12)OCO3	517458	NJIUXIXNVAHRDW-UHFFFAOYSA-N	282.251	2.894	0	50	CFAA	endogenous,in-man
Cn1nccc1C(=O)Nc1c(Cl)cccc1Cl	1429181	APEGBIZDQVVZMG-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
c1nc(N[C@H]2CCC[C@@H](C3CC3)C2)nc2c1COC2	2325767378	JOMHPUOAJVVXNF-YPMHNXCESA-N	259.353	2.888	0	50	CFAA	
CC(C)[C@H](NC(=O)C12CC1C2)c1ccc2c(c1)OCCO2	2325898003	PIKJFVOXONSMLI-VXKCQOAXSA-N	287.359	2.681	0	50	CFAA	
Cc1ccc(Cl)c(OC[C@H](O)CNC(C)(C)C)c1	2276	HQIRNZOQPUAHHV-LLVKDONJSA-N	271.788	2.776	0	50	CFAA	world
C[C@H](NC(=O)c1nc[nH]n1)c1ccc(-c2ccccc2)cc1	54570	CTEXLNMIMIVUHC-LBPRGKRZSA-N	292.342	2.963	0	50	CFAA	
CC(=O)Nc1ccc(OC(=O)N2CCC(C)CC2)cc1	465290	RDVHJFJSEOAJRP-UHFFFAOYSA-N	276.336	2.876	0	50	CFAA	
O=C(Nc1ccon1)c1ccc(Br)s1	1054720	WFBZOLVZUGYPMK-UHFFFAOYSA-N	273.111	2.751	0	50	CFAA	
CCN(Cn1nnc2ccccc21)c1ccccc1	3072024	NJLLRMIZEVHVFY-UHFFFAOYSA-N	252.321	2.915	0	50	CFAA	
CCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1	4168689	MQPLZWIZKAJBOE-UHFFFAOYSA-N	264.344	2.560	0	50	CFAA	
C[C@H](NC(=O)c1c(F)cccc1Cl)[C@@H]1CCCO1	6698452	NVNBLISXGKCBGS-KWQFWETISA-N	271.719	2.776	0	50	CFAA	
CC(=O)c1ccc(NC(=O)CCn2nc(C)cc2C)cc1	8714313	ANJSRLRLVCHNKX-UHFFFAOYSA-N	285.347	2.731	0	50	CFAA	
CCc1nnc2sc(-c3cc(-c4ccccc4)n[nH]3)nn12	22504709	WCECHTBMHONRTI-UHFFFAOYSA-N	296.359	2.805	0	50	CFAA	
Cc1cc(C)nc(N[C@H](C)c2c(C)nn(C)c2C)n1	65461956	UXUBMNHEXKZHKH-SNVBAGLBSA-N	259.357	2.617	0	50	CFAA	
CC(=O)Nc1cccc(CNC(=O)OC(C)(C)C)c1	69584156	LMAWGJHLIIFMHH-UHFFFAOYSA-N	264.325	2.670	0	50	CFAA	
CN(CCC[C@H]1CCCO1)Cc1ccc2c(c1)OCCO2	65492664	TZOPVDZVVLLTCH-HNNXBMFYSA-N	291.391	2.849	0	50	CFAA	
CCCN1CCC(Cc2nc(CC(C)C)n[nH]2)CC1	65406959	YFXJAWKJJGDPOI-UHFFFAOYSA-N	264.417	2.668	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ncc(Br)cn1	42384075	MQQCCIJHZDEZBW-UHFFFAOYSA-N	274.118	2.586	0	50	CFAA	in-vitro
CC[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)c1ncc[nH]1	140549397	NHRWXTNJVINKII-SSDOTTSWSA-N	287.150	2.926	0	50	CFAA	
Nc1nc(NCc2ccccc2)nc(-c2ccccc2F)n1	32523783	VTFWBAMWOFWMNP-UHFFFAOYSA-N	295.321	2.872	0	50	CFAA	
COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1	4982	HJORMJIFDVBMOB-LBPRGKRZSA-N	275.348	2.620	0	50	CFAA	biogenic,investigational
CC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1	147419628	GLUXFGVTIKSLJR-UHFFFAOYSA-N	271.198	2.714	0	50	CFAA	
CC1(c2ccccc2)CCN(CC(=O)N2CCCC2)CC1	153672018	PJSFARUDLABCFN-UHFFFAOYSA-N	286.419	2.663	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)c1	153906045	VMYIJGVCHCAVFK-KFWWJZLASA-N	259.349	2.682	0	50	CFAA	
C[C@]1(C(N)=O)CCCN(Cc2csc3ccccc23)C1	216179885	JNFQBCNPRBZVSE-INIZCTEOSA-N	288.416	2.989	0	50	CFAA	
CC(=O)NC(C)(C)c1noc(-c2occc2C(C)C)n1	283925446	MZQVTLHITQQIEY-UHFFFAOYSA-N	277.324	2.824	0	50	CFAA	
Cc1cc(-c2ccnn2C)c2cc3c(cc2n1)OCO3	426546108	HOEATHPBSHSRFX-UHFFFAOYSA-N	267.288	2.672	0	50	CFAA	
Cc1csc(NC(=O)c2csc(NC(C)C)n2)n1	40268072	KLKABPXTCLBOIM-UHFFFAOYSA-N	282.394	2.981	0	50	CFAA	
CCCCN(C(=O)c1cc(=O)cc(C)[nH]1)C1CCCC1	426739060	NOODVPBIPJWOHU-UHFFFAOYSA-N	276.380	2.868	0	50	CFAA	
CCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1	195809942	AGKXADRTUZIXQI-UHFFFAOYSA-N	297.767	2.795	0	50	CFAA	
O=C(NC[C@H]1CCCN1)c1ccccc1Nc1ccccc1	178725191	GXHLTHCSGUWSGA-OAHLLOKOSA-N	295.386	2.912	0	50	CFAA	
CC(C)(C)OC(=O)NC1CC2(CCC(C(=O)O)CC2)C1	616568005	VNOGDIXDBKPCDO-UHFFFAOYSA-N	283.368	2.935	0	50	CFAA	
O=C(Nc1ccc(N2CCCC2=O)cn1)[C@@H]1CC12CCCC2	532944421	MLCRTZBWFVWTHQ-ZDUSSCGKSA-N	299.374	2.727	0	50	CFAA	
C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)NCCN1CCCC[C@H]1C	239672508	BTNIYVUXEIFSGC-QXSJWSMHSA-N	295.471	2.985	0	50	CFAA	
O=c1ccc2ccccc2n1Cc1cncn1C1CC1	95373813	HJDCYUMPZQWPGQ-UHFFFAOYSA-N	265.316	2.581	0	50	CFAA	
Clc1ccccc1OCc1nc([C@H]2CCOC2)no1	96148520	MKNIEZAKWCONLT-VIFPVBQESA-N	280.711	2.806	0	50	CFAA	
Cc1n[nH]c([C@H]2CCCN(CCCc3ccco3)C2)n1	244874129	WUWKUXOGHUNPIP-ZDUSSCGKSA-N	274.368	2.518	0	50	CFAA	
O=C(c1cccc(O)c1)N1CCC(OC2CCCC2)CC1	182274828	DTIUSFBDTLVGFX-UHFFFAOYSA-N	289.375	2.956	0	50	CFAA	
c1ccc2c(c1)CCS[C@@H]2c1nnc([C@H]2CCOC2)o1	299745987	UNNBWCQLZOFFCA-AAEUAGOBSA-N	288.372	2.952	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccccc1	253369616	FPWLRXSTNSAXQT-RNEVZHRXSA-N	299.370	2.944	0	50	CFAA	
Nc1nc(C(F)(F)F)nc2cc(Br)ccc12	299890027	SMYKTWDUGBUTAA-UHFFFAOYSA-N	292.058	2.993	0	50	CFAA	
Cc1cc(O)c(C(=O)N[C@H](C)c2nc(C)sc2C)cn1	299760189	HTKFUHJXNXMDQH-MRVPVSSYSA-N	291.376	2.660	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H](CC)c1ccc(C)cn1	584890964	DKIIXJHDOHCJRH-LLVKDONJSA-N	273.336	2.822	0	50	CFAA	
CNC(=O)[C@@H]1CCN(C/C=C(\C)CCC=C(C)C)C1	670438917	YONMDWABNGJIMG-UJMHRVFCSA-N	264.413	2.747	0	50	CFAA	
FC(F)(F)c1ccc(CCNc2cnccn2)nc1	1346049325	XPRATFRDBIIKMY-UHFFFAOYSA-N	268.242	2.545	0	50	CFAA	
Cc1cc(C(=O)N[C@H](CO)c2sccc2C)cc(C)n1	1466340533	OEHQLSCQACYJHN-CYBMUJFWSA-N	290.388	2.532	0	50	CFAA	
Cc1cc([C@H]2CCCN2C[C@@H](O)c2ccccc2)on1	222039553	UJPYNEKCQBOWSF-HUUCEWRRSA-N	272.348	2.854	0	50	CFAA	
CCc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)o1	275364445	BJVBYYNGFHEHPD-JKSUJKDBSA-N	289.379	2.585	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2[C@H]2C[C@H]23)cc1	169618862	MPZZRRNQEALMEH-KLOLGFOXSA-N	297.354	2.702	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)NCc1ccccc1OC	277919820	SQIFHMQSKODMKJ-ZIAGYGMSSA-N	277.364	2.517	0	50	CFAA	
Cc1cnc(C)c(N[C@H]2CCc3c(O)cccc32)n1	170595525	GOUIKZKKIPFTQU-ZDUSSCGKSA-N	255.321	2.898	0	50	CFAA	
CC(C)N1CCC(Nc2cccc3c2OCCO3)CC1	170594026	BKORRVFZQVCVJQ-UHFFFAOYSA-N	276.380	2.743	0	50	CFAA	
CC(C)(C)CCN(C1CC1)S(=O)(=O)c1cccnc1	170603000	OQMCCBRICKLZTC-UHFFFAOYSA-N	282.409	2.671	0	50	CFAA	
CCCOc1cccc(NC(=O)NC[C@H]2CC[C@H](O)C2)c1	170608475	CPOAQUWSFQGIFP-JSGCOSHPSA-N	292.379	2.758	0	50	CFAA	
O=C(OC[C@H]1CC1(Cl)Cl)c1cccc2[nH]ncc12	749198171	DOLRPLAXTNHNFX-SSDOTTSWSA-N	285.130	2.914	0	50	CFAA	
CSC[C@@H](C)C(=O)NCc1ccc(-c2cnco2)cc1	585129947	CSAJOVPMTJSCQA-LLVKDONJSA-N	290.388	2.957	0	50	CFAA	
O=C(c1coc2cccc(O)c12)N1CCCSCC1	585122316	WPRMTLSXXWYMDE-UHFFFAOYSA-N	277.345	2.718	0	50	CFAA	
CO[C@@H]1CC[C@@H](NC(=O)NCCCc2cccc(F)c2)C1	191382624	BMCZWSIPKJSALE-HUUCEWRRSA-N	294.370	2.625	0	50	CFAA	
C[C@@H](CO)N[C@H](C)c1cc(Br)cs1	194061004	VQUAZPZNVWOREO-NKWVEPMBSA-N	264.188	2.542	0	50	CFAA	
CN(C)c1ccc2cc(NC(=O)C3CC3)ccc2n1	195057520	HUKDKMRNWVMLLE-UHFFFAOYSA-N	255.321	2.649	0	50	CFAA	
CC[C@@H]1CN(C)CCN1CCc1ccc(F)c(F)c1	571075602	WCDSUURNQXQQKD-CYBMUJFWSA-N	268.351	2.533	0	50	CFAA	
O=C(O)c1cnc(NC[C@H]2CC[C@H](CO)CC2)c(Cl)c1	1506431389	CCJHPVDADFILIK-MGCOHNPYSA-N	298.770	2.644	0	50	CFAA	
CCCCn1nc([C@@H](C)O)nc1-c1cnc(C)cc1C	1857672364	AUGRQTKCRXKIFM-GFCCVEGCSA-N	274.368	2.810	0	50	CFAA	
CCc1nc(-c2ncccn2)sc1C(=O)NC(C)(C)C	1857698163	GGIBSCUHDWENKR-UHFFFAOYSA-N	290.392	2.691	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccncc1F)C2	1704297083	GKKBCPAQNVDFMS-ZBFHGGJFSA-N	292.354	2.642	0	50	CFAA	
Cc1cccc(O[C@H](C)c2nnc(S)n2C)c1C	6789393	KGUXMBAOVJIPHT-SNVBAGLBSA-N	263.366	2.861	0	50	CFAA	in-vitro
CCc1nc(C)cc(N2CC[C@H](OCCC(C)C)C2)n1	342577155	QIIBETGRQOJWFH-AWEZNQCLSA-N	277.412	2.989	0	50	CFAA	
c1cc(Cn2ccnc2-c2cnsc2)c2ccnn2c1	1772808810	BSZXKRUDPRFPBU-UHFFFAOYSA-N	281.344	2.703	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)CCCOc1ccccc1)C2	1772816134	KHFCBLWYIZYRTR-XJKSGUPXSA-N	259.349	2.714	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)C2CC2)c1	12404127	KLOLICDGPNNRJS-SNVBAGLBSA-N	260.337	2.563	0	50	CFAA	
O=C(c1ccco1)N1CCO[C@@H](CCc2ccccc2)C1	14974536	CEBCQQRESUJRAX-HNNXBMFYSA-N	285.343	2.753	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N1CCc2[nH]nc(C3CC3)c2CC1	1857677132	YIWGBPFOEWEXNN-GFCCVEGCSA-N	285.391	2.571	0	50	CFAA	
C[C@]1(c2ccccc2)CCN(C(=O)c2cc3n(n2)CCC3)C1	336202838	XLLPUXXFOQZBIR-SFHVURJKSA-N	295.386	2.633	0	50	CFAA	
CCO[C@@H]1C[C@H]1C(=O)N[C@H](c1ccccc1)c1ccco1	341885917	OEDFRQDFHUJYFE-FVQBIDKESA-N	285.343	2.910	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCCc3ccccc3C2)o1	132749196	KGWXRVZXDBHCAP-UHFFFAOYSA-N	285.299	2.566	0	50	CFAA	
Cc1nc(N)ccc1-c1ccc2c(c1)CCC(=O)N2C	904766295	HLQNXVOZVFAQCK-UHFFFAOYSA-N	267.332	2.548	0	50	CFAA	
CC(=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1	913209426	YTDDQHVYNHNTCV-GOSISDBHSA-N	295.382	2.933	0	50	CFAA	
C[C@@H](NC(=O)c1ccco1)c1ccc2c(c1)OCCO2	306511	KCAYJMSLURKCPC-SNVBAGLBSA-N	273.288	2.542	0	50	CFAA	
COc1cc2c(cc1OC)CN(C(=O)C(C)(C)C)CC2	4349132	YRLKKDPHZDHFDQ-UHFFFAOYSA-N	277.364	2.635	0	50	CFAA	
C[C@@H](NCc1ncnn1C)c1ccc(C(F)(F)F)cc1	170606436	OCFWPDMGLPAPKD-SECBINFHSA-N	284.285	2.685	0	50	CFAA	
CC[C@H](C(=O)c1ccccc1)n1nnc2ccccc2c1=O	4744420	AGOOTLOASKMKIJ-OAHLLOKOSA-N	293.326	2.626	0	50	CFAA	
C[C@@H]1CC(C)(C)C[C@](C)(NC(=O)N2CC(F)C2)C1	2325827389	DZRZXDCNYQMFKS-QMTHXVAHSA-N	256.365	2.955	0	50	CFAA	
Cc1ccccc1C(=O)NCCc1nc2ccccc2[nH]1	128842	KBRBCAIFUKKRCU-UHFFFAOYSA-N	279.343	2.844	0	50	CFAA	
Cc1[nH]c2ccc(C(=O)OCCN(C)C)cc2c1C	247661	PKHAGSAEGXDDJI-UHFFFAOYSA-N	260.337	2.503	0	50	CFAA	biogenic
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1Cl	360934	ZAAXBEHBCGUPNS-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
Cc1cc(Cl)cc(C)c1OCCn1cncn1	618080	UVTKGJOKVIJPNQ-UHFFFAOYSA-N	251.717	2.627	0	50	CFAA	
CCn1c2ccccc2c2cc(CC(N)=O)ccc21	2289328	FMDDPOAYCIIAPA-UHFFFAOYSA-N	252.317	2.842	0	50	CFAA	
CCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1	4023761	OYGKHTHVCWGTIL-UHFFFAOYSA-N	264.325	2.764	0	50	CFAA	
COC(=O)c1sccc1NC(=O)Cc1ccccc1	6126201	YJXMVZWBSKFEBU-UHFFFAOYSA-N	275.329	2.716	0	50	CFAA	
O=C1CC(c2cc(F)ccc2O)=Nc2ccccc2N1	100041350	ZFMHDLXJLIJMEW-UHFFFAOYSA-N	270.263	2.994	0	50	CFAA	
Fc1ccccc1CC1CCN(C[C@@H]2[C@H]3CNC[C@H]32)CC1	101986511	PAYZXXOVJHOABT-FVQHAEBGSA-N	288.410	2.546	0	50	CFAA	
Cc1noc(C)c1CCC(=O)N1CCC[C@@H]1c1ccccn1	55523147	LOWLFCUATCGZFP-MRXNPFEDSA-N	299.374	2.983	0	50	CFAA	
C[C@@H](CN1CCCCCC1)NCc1ccc2nonc2c1	67773689	PYVZLAHUVKMDDK-ZDUSSCGKSA-N	288.395	2.577	0	50	CFAA	
CCOC(=O)C[C@H](C)NC(=O)c1c(C)cc(C)cc1C	125414038	HBRCDMGPSLCOSQ-ZDUSSCGKSA-N	277.364	2.683	0	50	CFAA	
Cc1ccn(-c2ccc(NC(=O)CC3CC3)cc2)n1	252486225	HJSSTYMHZDYMPQ-UHFFFAOYSA-N	255.321	2.919	0	50	CFAA	
O=C1CCN(Cc2ccc(-c3ccccc3)cc2)CCN1	125643406	LYRSPHYVSGDXFE-UHFFFAOYSA-N	280.371	2.676	0	50	CFAA	
Cc1c[nH]cc1C(=O)Nc1cnn([C@@H](C)C2CC2)c1	427995089	JNMIRJADYSFWAT-JTQLQIEISA-N	258.325	2.743	0	50	CFAA	
O[C@H](COC1CCCCC1)Cn1cnc2ccccc21	182432	CUHMTXXRAJHVKW-ZDUSSCGKSA-N	274.364	2.747	0	50	CFAA	
CCc1noc(N)c1C(=O)Nc1ccc(Cl)cc1	118235	DUWHVZZGYJVKPR-UHFFFAOYSA-N	265.700	2.725	0	50	CFAA	
O[C@@H](CSc1ccccc1)CN1CCCCC1	210869	WVGGBPHANFJFIU-CYBMUJFWSA-N	251.395	2.626	0	50	CFAA	
COc1ncccc1-c1ncccc1NC(=O)C(C)C	67788114	ROIAFCYPKXBOTM-UHFFFAOYSA-N	271.320	2.747	0	50	CFAA	
COc1cccc2c1OCCCN(Cc1ccncc1)C2	214979489	KRSFRPLKUDUURI-UHFFFAOYSA-N	284.359	2.875	0	50	CFAA	
CN(C(=O)Cc1ccc(Cl)cc1F)[C@H]1CCCC[C@H]1O	72116143	VPHQXTHFSMJJRJ-UONOGXRCSA-N	299.773	2.784	0	50	CFAA	
CCO[C@@H]1C[C@@H](NC(=O)C2=CCCCC2)C12CCOCC2	253419972	SZOIFUBRWDANEZ-HUUCEWRRSA-N	293.407	2.577	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C	35257834	GTISBXSZHGBTCD-GHMZBOCLSA-N	284.359	2.647	0	50	CFAA	
Cc1nc(CN2CC(Oc3ccccc3Cl)C2)co1	72174005	WAKUNSNLQIMPAJ-UHFFFAOYSA-N	278.739	2.900	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)NCC2(CO)CCC2)c1	183228676	RXEZIBLMCWUFMD-UHFFFAOYSA-N	275.392	2.515	0	50	CFAA	
COc1ccc(C(=O)O)c(C(=O)c2ccccc2)c1	71772409	FUDJXNWNBSSUKI-UHFFFAOYSA-N	256.257	2.624	0	50	CFAA	
C[C@@H]1COCCN(C(=O)/C=C/c2ccc3ccccc3n2)C1	363446680	NQKQWHKWDSIQQL-VFNNOXKTSA-N	296.370	2.743	0	50	CFAA	
CC(C)OCCCNC(=O)Cn1ccc2ccccc21	32069679	BRDMTMVMQONOLJ-UHFFFAOYSA-N	274.364	2.573	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@H](CCC(=O)O)C1)c1cccs1	237454484	PSELSDFUBXEIAW-VXGBXAGGSA-N	295.404	2.955	0	50	CFAA	
O=C(O)C[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	71771965	HLSZHIPUHSJCLM-CQSZACIVSA-N	270.284	2.997	0	50	CFAA	
CC(C)c1nc(CNC(=O)CCCn2ccnc2)cs1	218833500	BNSMYBMRLIZJHK-UHFFFAOYSA-N	292.408	2.560	0	50	CFAA	
C[C@H](C(=O)N1CCC(Cc2cccnc2)CC1)C1CC1	378410355	HBKNETVTOMWNFG-ZDUSSCGKSA-N	272.392	2.909	0	50	CFAA	
c1nc(CN2CCCC[C@@H]2CCN2CCCC2)cs1	72428015	TYEWBIPWZRORNZ-OAHLLOKOSA-N	279.453	2.984	0	50	CFAA	
O=C(O)C1(Br)C23CC=CCC21CC=CC3	45071153	WVZYSGROWBXVNV-UHFFFAOYSA-N	269.138	2.891	0	50	CFAA	
CO[C@@H]1CCC[C@H]2[C@@H]1C2(Br)Br	43214644	OLRVKYLBEIFIAW-XVMARJQXSA-N	283.991	2.917	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1	226395090	ULEAAUMPKFBJJA-KMUNFCNLSA-N	283.327	2.591	0	50	CFAA	
CNC(=O)c1cccc(-c2cccc3cnccc23)n1	97532478	WMZMBVHACAJBKB-UHFFFAOYSA-N	263.300	2.656	0	50	CFAA	
Fc1cnc(N2CC[C@@H](Oc3ccc(Cl)cc3)C2)nc1	292746897	JFASSKPICJKFLY-CYBMUJFWSA-N	293.729	2.927	0	50	CFAA	
Fc1ccc(/C=C/CN2CCC[C@@H](n3cncn3)C2)cc1	179468504	DJMLQVGAYZIVRL-BCMPFUBYSA-N	286.354	2.768	0	50	CFAA	
NC(=O)c1cncc(CCCCOc2ccccc2)c1	91656668	PYOQSURQQBNPPZ-UHFFFAOYSA-N	270.332	2.582	0	50	CFAA	
O=C(O)CCn1cnc(-c2ccccc2)c1[C@@H]1CCOC1	91651420	IUTDNQROAHLJLI-CYBMUJFWSA-N	286.331	2.529	0	50	CFAA	
Cc1nc2ccc(CCOCc3ccccc3)cn2n1	91440066	NDSFVJYMZOSMQO-UHFFFAOYSA-N	267.332	2.797	0	50	CFAA	
C[C@@H]1CCc2ccccc2N1C(=O)[C@H]1C[C@H]1c1cnn(C)c1	245338702	NXXJHIHWSYXIAO-KCXAZCMYSA-N	295.386	2.892	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@]1(C(=O)O)C[C@@H]1C(C)(C)C	601014789	IVXUABIAQWVRKV-YMTOWFKASA-N	271.357	2.648	0	50	CFAA	
NC(=O)c1cc(Cl)cc(Cl)c1OC(F)F	263625439	ZZHNBICCRYVQBQ-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
CNc1nc(NCC[C@@H]2CCCCN2C(C)C)ncc1F	824090530	LIJSHBQGRRHROR-LBPRGKRZSA-N	295.406	2.722	0	50	CFAA	
OCc1ccc2c(c1)CN(C1Cc3ccccc3C1)CCO2	584901040	UHHOHGUGKZJURI-UHFFFAOYSA-N	295.382	2.541	0	50	CFAA	
Cc1n[nH]c(=NCC2(CN3CCCC3)CC2)c2ccccc12	584900320	CDRGXJCKHMNJRD-UHFFFAOYSA-N	296.418	2.648	0	50	CFAA	
Cc1cccc2ncn(CC3(N(C)C)CCCCC3)c(=O)c12	584890358	MZFIEFJIIQXOKM-UHFFFAOYSA-N	299.418	2.969	0	50	CFAA	
COC(=O)c1cccc(-c2ccc(F)c(C(=O)O)c2)c1	65351509	VRYBPUPIUUFJBQ-UHFFFAOYSA-N	274.247	2.978	0	50	CFAA	in-vitro
Cc1cc(CNC(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)on1	1552406653	MMGOHQICSCIFEK-VWSDQGQDSA-N	289.379	2.561	0	50	CFAA	
CC1=C(C)CN(S(=O)(=O)C2CCC(F)(F)CC2)CC1	952877382	PIUSYONEUUNPKS-UHFFFAOYSA-N	293.379	2.936	0	50	CFAA	
COc1ccc(OC)c(-c2c(C)nn3c2NCCC3)c1	952868363	LZJYGOGCRDYTAK-UHFFFAOYSA-N	273.336	2.691	0	50	CFAA	
CN(C)Cc1cc(O[C@H]2CCN(CC(C)(C)C)C2)ccn1	886071971	JWAAQOOJMOCMAA-INIZCTEOSA-N	291.439	2.642	0	50	CFAA	
Cc1ncc2n1CC[C@H](C(=O)Nc1ccc(C3CC3)cn1)C2	888277996	VPLMSTAPSJITDT-ZDUSSCGKSA-N	296.374	2.665	0	50	CFAA	
Cc1nc(C)c(C)c(NC[C@@](C)(O)c2cccc(F)c2)n1	895744772	HUYVCMDBEQPMHX-MRXNPFEDSA-N	289.354	2.861	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC[C@@H](C(=O)O)C2)CC1	91303405	XOUMCYVKNAETFA-LLVKDONJSA-N	283.368	2.888	0	50	CFAA	in-vitro
Clc1cccc(O[C@@H]2CCN(c3cnccn3)C2)c1	301847540	UYBYTKXSHPOWBU-CYBMUJFWSA-N	275.739	2.788	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCCC[C@@H]1[C@@H]1CCCC[C@@H]1O	408522145	DVKRPEQTWIBXMY-IMJJTQAJSA-N	290.407	2.869	0	50	CFAA	
Cc1cccc2nc(N3CCc4c(O)ncnc4C3)sc12	408515352	VRJBVGMHLKKOSN-UHFFFAOYSA-N	298.371	2.663	0	50	CFAA	
C[C@@H](O)CNC(=O)c1ccc(O[C@H](C)c2ccccc2)cc1	187840443	DSGZRKIEIQMUMH-ZIAGYGMSSA-N	299.370	2.937	0	50	CFAA	
Cc1ccc2cc(C(=O)N[C@@H]3CCC[C@@H]3CCO)ccc2n1	189102624	FTBWLTCGYAZAHK-CZUORRHYSA-N	298.386	2.824	0	50	CFAA	
O=C(CCc1cn[nH]c1)Nc1cccc(N2CCCC2)c1	585124335	SQCLQCBCJBBCFH-UHFFFAOYSA-N	284.363	2.581	0	50	CFAA	
O=C1CC[C@H](N2CCC(F)(F)CC2)CCN1CC1CC1	1506405594	AMWFSRNZKDULFU-ZDUSSCGKSA-N	286.366	2.509	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)c1cccc(-n2cnnn2)c1	410828	TXSJBGXNVLOFSQ-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
CCc1ccc(N2C[C@@H](C(=O)N[C@@H](C)CC)CC2=O)cc1	800638	VJDMRAQUGZTGMN-JSGCOSHPSA-N	288.391	2.517	0	50	CFAA	
Cc1nnc(N[C@H]2CCC[C@@H]2N(C)C)c2ccccc12	1615698116	KXYNHLXGFINPGT-GJZGRUSLSA-N	270.380	2.833	0	50	CFAA	
CCCCN1C[C@H](c2nc3ccccc3[nH]2)CC1=O	11735073	HTBSYPGWKSYKCS-LLVKDONJSA-N	257.337	2.679	0	50	CFAA	
CCNC(=O)NCc1cccnc1Oc1ccccc1	12320040	CBXBRZMLDKOCII-UHFFFAOYSA-N	271.320	2.693	0	50	CFAA	
Fc1ccc(OC2CCN(CCn3ccnc3)CC2)cc1	19795279	BFKHSYFQZYPTTM-UHFFFAOYSA-N	289.354	2.566	0	50	CFAA	
O=C(NCCn1ccc2ccccc21)c1cc(C2CC2)n[nH]1	19956065	OJYZKCBUBTZCCN-UHFFFAOYSA-N	294.358	2.672	0	50	CFAA	
Cc1ccc([C@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1	169276247	BJCOXGANXKQLQC-LBPRGKRZSA-N	279.336	2.688	0	50	CFAA	
O=C(Nc1cc(F)cc(F)c1)c1ccc2c(c1)OCO2	4834733	PYMQNYKYTMYEHP-UHFFFAOYSA-N	277.226	2.946	0	50	CFAA	
O=C(NCCc1ccccc1)C(=S)NC1CCCCC1	6690947	XVGVWGOIUONRMQ-UHFFFAOYSA-N	290.432	2.595	0	50	CFAA	
Cc1ccc2c(c1)[C@H](CO)c1ccccc1[C@@H]2CO	6924144	PVSZDJBTZKGKGF-DLBZAZTESA-N	254.329	2.557	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)c1cccc2ccccc12	185040	BLTSDESHYATZDS-CQSZACIVSA-N	269.300	2.529	0	50	CFAA	
Cc1ccccc1[C@H](C)NC(=O)Nc1cccnn1	120394768	XGHOMSHSGVMPOA-NSHDSACASA-N	256.309	2.668	0	50	CFAA	
CCCNC(=O)c1ccc(Br)cc1F	19471514	NRCMVNLNCMBHAW-UHFFFAOYSA-N	260.106	2.728	0	50	CFAA	in-vitro
CC(C)Oc1ccccc1CN1[C@H]2CC[C@H]1[C@H](C(=O)O)C2	263559901	BFTZBVZSHIFTGT-ZNMIVQPWSA-N	289.375	2.911	0	50	CFAA	
CC(C)N(CC1CCC1)C(=O)Cc1ccc(C(=O)O)cc1	263574431	NOVAFEJHVIGSJR-UHFFFAOYSA-N	289.375	2.964	0	50	CFAA	
CC(C)Oc1ccc([C@H](C)NC(=O)c2cocn2)cc1	264318424	WYVAMAHIFBRZKB-NSHDSACASA-N	274.320	2.953	0	50	CFAA	
CCOC(=O)c1c(C)nn(CC2CCCCC2)c1N	51179	BWWWZHGVFQEEPO-UHFFFAOYSA-N	265.357	2.531	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1	101460048	RVECSYHWENYMLT-VTPLQMEGSA-N	273.332	2.680	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	140046459	MWBUDQFBEFLOSE-CDGCEXEKSA-N	273.332	2.680	0	50	CFAA	
Cn1nccc1CN1CCCC[C@@H]1c1nccs1	130146632	XRJZOCHTKCXWSX-GFCCVEGCSA-N	262.382	2.604	0	50	CFAA	
CCOC(=O)c1cc(CC)sc1NC(=O)[C@@H]1CCCO1	13327129	WKHMJZTURKKWTE-NSHDSACASA-N	297.376	2.605	0	50	CFAA	
Cc1nc2ccc(NS(=O)(=O)c3cccs3)cc2[nH]1	44903187	PVFLTUCDQGNRBM-UHFFFAOYSA-N	293.373	2.734	0	50	CFAA	
C[C@@H]1CC[C@@H](C)N1Cc1nc(-c2ccccn2)no1	342034928	DLSDSMNEWMZERD-GHMZBOCLSA-N	258.325	2.504	0	50	CFAA	
OC[C@@]12C[C@H]1CN(c1ncc(C(F)(F)F)cc1Cl)C2	782403691	RCTIHJIZHLVRDH-KWQFWETISA-N	292.688	2.572	0	50	CFAA	
NC[C@@]12CCCC[C@@H]1CN(C(=O)c1cc(F)cc(F)c1)C2	2325775046	UFJYAIOEJDOLAC-MLGOLLRUSA-N	294.345	2.556	0	50	CFAA	
O=C1C[C@@H](CO)CN1c1ccc(-c2ccccc2F)cc1	2325861589	UQQZIHMBHGMBIV-GFCCVEGCSA-N	285.318	2.838	0	50	CFAA	
CN(CCc1ccncc1)C(=O)c1cccc2c1CCCN2	130165068	ULBOZTMCLWQRSO-UHFFFAOYSA-N	295.386	2.754	0	50	CFAA	
COc1cccc(-c2nc(-c3ccncc3)no2)c1	289920	GARQYXHURFLLAG-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
CCOC(=O)[C@@H]1C(=O)Oc2ccccc2[C@H]1c1ccccc1	450990	NIJKYIRIYQAZSZ-HZPDHXFCSA-N	296.322	2.917	0	50	CFAA	
CCOc1cc(C(=O)O)cc(Br)c1OCC	615162	VPNPMOZAIFPDHR-UHFFFAOYSA-N	289.125	2.945	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NCCc1cccc(F)c1	758203	ATOIFDNGIQBLAA-LSDHHAIUSA-N	251.345	2.915	0	50	CFAA	
CCN(CC)CCCNC(=O)c1ccccc1Cl	2741585	VWELKLJPPHNJKD-UHFFFAOYSA-N	268.788	2.802	0	50	CFAA	
Cc1ccc(CN2CCC[C@]23CCCN(C)C3=O)cc1C	2356164585	YLZXGKGTMRMELP-SFHVURJKSA-N	286.419	2.890	0	50	CFAA	
CCOc1ccccc1CN1CCN(c2ccccn2)CC1	4977989	MLAYAORJTXFIKG-UHFFFAOYSA-N	297.402	2.803	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)c2ccccc2F)c1	8206285	WIHOYEINVVWMJP-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
CCN(CC)Cc1nc(-c2ccc(F)c(F)c2)no1	113713398	JSVRKHOXIGLGPG-UHFFFAOYSA-N	267.279	2.857	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@@H](C)c2ccco2)[nH]n1	55244408	FPQSTJQFIOVZIA-JTQLQIEISA-N	261.325	2.788	0	50	CFAA	
COc1ccc([C@@H]2C=C(C)Nc3nc(SC)nn32)cc1	100701087	CYRINNQESKZHGL-LBPRGKRZSA-N	288.376	2.927	0	50	CFAA	
CC[C@H]1CN(CCc2ccc(O)cc2)CCN1C(C)C	1506401968	KZNFQYJXSXZYQG-INIZCTEOSA-N	276.424	2.739	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCC[C@@H](n2ccnc2)C1	229547071	FTBRGYUZWZNVGL-BRWVUGGUSA-N	295.386	2.850	0	50	CFAA	
Cc1nccnc1N1CC[C@@](C)(O)[C@@H](Cc2ccccc2)C1	67673007	FKCVLVXTFMDESF-FUHWJXTLSA-N	297.402	2.605	0	50	CFAA	
C[C@@H](C1CC1)N(C)CC(=O)N[C@H]1CCCc2ccccc21	252012397	SWXQSJBSIVRICS-GUYCJALGSA-N	286.419	2.911	0	50	CFAA	
CSc1ccc([C@@H]2CC(=O)Nc3[nH]nc(C)c32)cc1	35171126	ROEAVTPFVRRZKT-NSHDSACASA-N	273.361	2.914	0	50	CFAA	
O[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1	236653	MJPGKZMPXLQIKM-LBPRGKRZSA-N	259.271	2.662	0	50	CFAA	
Cc1ccc(SCCc2nnc(N)s2)cc1	990433	ZYTDJLHAYCPGCI-UHFFFAOYSA-N	251.380	2.764	0	50	CFAA	
CCn1ncc(CNC(=O)Cc2ccc(Cl)cc2)c1C	2763236	CGRVHSWAPUBOAP-UHFFFAOYSA-N	291.782	2.724	0	50	CFAA	
O=C(NCc1ccc(F)c(Cl)c1)N[C@@H]1C[C@H]2CC[C@@H]1O2	153063151	OMPCCECXXHJDGS-WQAKAFBOSA-N	298.745	2.598	0	50	CFAA	
COC1([C@@H](C)NC(=O)N2CC(C)(C)OC(C)(C)C2)CCC1	332506521	XUANASYLHMRVPF-GFCCVEGCSA-N	298.427	2.543	0	50	CFAA	
CO[C@H]1CCCN(CCC(=O)Nc2cccc(F)c2)CC1	363680424	XVLWYUDGKRFUKA-HNNXBMFYSA-N	294.370	2.655	0	50	CFAA	
C[C@H]1CN(CCSCc2ccccc2)CC[S@@](=O)C1	241121831	JEELDIIOOVRKBY-IFXJQAMLSA-N	297.489	2.620	0	50	CFAA	
CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3C)c1	72117288	QOBPMRMGMMQDDW-CYBMUJFWSA-N	285.347	2.601	0	50	CFAA	
O=C(c1ccccn1)[C@H]1CCCN(Cc2cccnc2)C1	216542445	MCYUPYGTGVOLLU-HNNXBMFYSA-N	281.359	2.572	0	50	CFAA	
Fc1cccnc1N1CCC[C@H]1[C@H]1CCCOC1	335378406	QYOCEBQIWDQJNT-AAEUAGOBSA-N	250.317	2.616	0	50	CFAA	
Cc1ccc(CN[C@@H](c2nccn2C)C2CCOCC2)o1	284426114	FFOIUNFTQLAMDN-OAHLLOKOSA-N	289.379	2.579	0	50	CFAA	
O=C(CCC(F)(F)F)NCCc1nc2ccccc2o1	222567815	FJKQBAWTLXOVTC-UHFFFAOYSA-N	286.253	2.829	0	50	CFAA	
CN1CCO[C@@]1(C)c1ccc(Br)cc1	45028121	NFYFRCXCOSJROR-NSHDSACASA-N	256.143	2.584	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)C[C@@H]1CCCN1C	421412209	RWIVYTYPEMDYAR-WMHVBEDNSA-N	262.372	2.865	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@H](CN)C2)c2ccccc2n1	178585155	JMFDQXVWRSVXDM-CYBMUJFWSA-N	297.402	2.779	0	50	CFAA	
CCCc1nnc(N[C@@H](C)Cc2ncccc2C)o1	95353341	FIVYIOAMQMVKLR-NSHDSACASA-N	260.341	2.769	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H](C)CO[C@@H]2CCOC2)c1Cl	179163837	KYNLJTBQIGXYAL-NWDGAFQWSA-N	297.782	2.572	0	50	CFAA	
Cc1nc(NCc2ccc(CSC(F)F)o2)n(C)n1	162464053	VISBSUOACOCDQJ-UHFFFAOYSA-N	288.323	2.784	0	50	CFAA	
CC[C@H]1CN(CCC(=O)O)CC[C@H]1c1ccccc1	267034437	NGGXMWOLXABIBW-DZGCQCFKSA-N	261.365	2.977	0	50	CFAA	
CN1CCN(Cc2cnn(CC(F)F)c2)c2ccccc21	293642171	OBIUIHBUHFWTHE-UHFFFAOYSA-N	292.333	2.605	0	50	CFAA	
Cc1cc(-c2ccc(-n3cccn3)cc2)c(=O)[nH]c1C	96164537	ULMPXUPVOOVQGF-UHFFFAOYSA-N	265.316	2.844	0	50	CFAA	
CC[C@H](NCC1CCS(=O)(=O)CC1)c1ccccc1F	181024645	SDJSTNLQVPYUHE-HNNXBMFYSA-N	299.411	2.691	0	50	CFAA	
c1ccc(N2CC[C@H](CNc3ncnc4[nH]ccc34)C2)cc1	299698874	WXVSIMXOCXFZAM-CYBMUJFWSA-N	293.374	2.896	0	50	CFAA	
CC1=C(c2ccco2)CN(CC[C@H]2CCOC2=O)CC1	374531860	SVIBZVKQCPPXLC-ZDUSSCGKSA-N	275.348	2.712	0	50	CFAA	
CC[C@H](NC(=O)c1ccncc1C)c1nccs1	471834487	DUJNNJYMKWJLHA-NSHDSACASA-N	261.350	2.728	0	50	CFAA	
CCN1CCC[C@H](CN(C)c2ccc(C(C)C)nn2)C1	823109898	VLRFIUPYNFBDBK-CQSZACIVSA-N	276.428	2.768	0	50	CFAA	
Cc1csc([C@H](C)NC2CSCCSC2)n1	584890786	UYXGVWDJXCWXCD-VIFPVBQESA-N	274.480	2.951	0	50	CFAA	
Fc1cc(F)cc(C2(N[C@H]3CN4CCC3CC4)CC2)c1	584903814	HHLPBJHXFPTRHH-HNNXBMFYSA-N	278.346	2.638	0	50	CFAA	
C[C@H](CCn1cccn1)NCc1noc(-c2ccccc2)n1	584903315	XTOMXBBRMBHHJJ-CYBMUJFWSA-N	297.362	2.502	0	50	CFAA	
Cc1cccc(C[C@H](C)NC(=O)c2ccncc2Cl)n1	584885425	UUBYQTSQYMAKHT-NSHDSACASA-N	289.766	2.799	0	50	CFAA	
C[n+]1ccc(C(=O)Nc2ccc3ccccc3c2)cc1	670425658	SDZJCOKVKBRIJQ-UHFFFAOYSA-O	263.320	2.917	0	50	CFAA	
NCc1cc(Br)ccc1Br	69626602	HUNQPBCFWHODKV-UHFFFAOYSA-N	264.948	2.670	0	50	CFAA	in-vitro
Clc1cncc(CN2CC[C@H](c3cnccn3)C2)c1	1363329906	OBNDPAAQSZTUMN-LBPRGKRZSA-N	274.755	2.515	0	50	CFAA	
COc1ccc2cc(NC(=O)N3CCCC3)ccc2n1	171279192	UMXFSCLNNHHZGR-UHFFFAOYSA-N	271.320	2.871	0	50	CFAA	
CCC(CC)C(=O)N[C@H](c1cnn(C)c1)C(F)(F)F	280369604	DIPIZYRTCROJCF-SNVBAGLBSA-N	277.290	2.576	0	50	CFAA	
COC(=O)CCc1csc(-c2cccc(C(=O)O)c2)n1	195230260	MNNVWAOSZMEULD-UHFFFAOYSA-N	291.328	2.614	0	50	CFAA	
Cc1cc(OC(=O)N2CCOCC2)cc(C)c1Cl	619698	HOCAVOXOZWZNRN-UHFFFAOYSA-N	269.728	2.788	0	50	CFAA	
CCCOc1ccc(-c2cncc(O)c2)cc1CO	1857741324	NOGZPPTVFTYVKT-UHFFFAOYSA-N	259.305	2.735	0	50	CFAA	
CSc1ccccc1CC(=O)O[C@H](C)Cn1cccn1	1615571609	NGRDLXPVHFFLIG-GFCCVEGCSA-N	290.388	2.779	0	50	CFAA	
O=C(NCCNC(=O)Nc1ccccc1)Nc1ccccc1	3152006	CDTIOGUIESQOJT-UHFFFAOYSA-N	298.346	2.630	0	50	CFAA	
COc1cncc2c1CCCN2C(=O)OC(C)(C)C	35270579	QYTKKHXFJPMETM-UHFFFAOYSA-N	264.325	2.778	0	50	CFAA	in-vitro
CN(Cc1ccccc1Cl)C[C@@H]1CCC(=O)N(C)C1	1775979810	ZEDWSNYVCSCVHA-LBPRGKRZSA-N	280.799	2.640	0	50	CFAA	
Cc1cc(=O)c2cc(C(=O)NCc3ccccc3)ccc2[nH]1	12422094	HXSKJLBDGZRFCR-UHFFFAOYSA-N	292.338	2.767	0	50	CFAA	
CC[C@@]1(C)Cc2sc3c(=O)[nH]c(=S)[nH]c3c2CO1	13497456	GUDVDUMEQMYGHR-LBPRGKRZSA-N	282.390	2.889	0	50	CFAA	
COc1ccccc1NS(=O)(=O)Cc1ccc(C)cc1	16578663	IBGRDYLHIMXEBW-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
Cc1ccccc1CNC(=O)Cc1ccc(F)cc1	18832135	ATMUMHHZOLDODP-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
COc1ccc(C(=O)CCN2CCC[C@H](C)C2)cc1	2891185	FFWKIXLFUJZJIB-ZDUSSCGKSA-N	261.365	3.000	0	50	CFAA	
Cn1c(=S)sc2ccc(S(=O)(=O)C(F)F)cc21	1556931	LEZUZYZDWSXQLE-UHFFFAOYSA-N	295.357	2.966	0	50	CFAA	
Cc1cccc(OCC(=O)O[C@@H](C)CN2CCCCC2)c1	4552894	YRDMVCKPFQCGNE-HNNXBMFYSA-N	291.391	2.791	0	50	CFAA	
CC(C)c1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1	2879221	RQZRQRIKMVNRKK-ZDUSSCGKSA-N	251.351	2.533	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N(C)Cc1ccccc1F	110058573	QERNNXNGMIZWGO-SNVBAGLBSA-N	289.354	2.928	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H](CO)CC2CCCCC2)cn1	252484470	FXGBYGYYLIQVSI-OAHLLOKOSA-N	290.407	2.699	0	50	CFAA	
COc1ccc(-c2ncc(C(=O)O)cc2Cl)cn1	534672976	FSJWOXZQOJYENX-UHFFFAOYSA-N	264.668	2.504	0	50	CFAA	
COc1ccc([C@H](C)N(C)C(=O)c2cnc(N)s2)cc1	912230849	JLVDBUAYCFZQCX-VIFPVBQESA-N	291.376	2.567	0	50	CFAA	
Cc1ccc(-n2nnnc2SCc2ccccn2)cc1C	107539	WNMSLIRBHMYKAP-UHFFFAOYSA-N	297.387	2.966	0	50	CFAA	
Cc1cc(C(=O)Nc2nccnc2C2CC2)c(C)n1C	906413068	QZNQXOKJNPRHEZ-UHFFFAOYSA-N	270.336	2.562	0	50	CFAA	
CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(N)=O)C1	218451	GFSZVGGFYXGNQA-QMMMGPOBSA-N	266.410	2.970	0	50	CFAA	aggregator
Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1	233139	ZMDHDDQTCHDYQS-UHFFFAOYSA-N	251.289	2.623	0	50	CFAA	
CCOC(=O)CN(C)c1nc(-c2ccc(F)cc2)cs1	314182	SQYHOERQVQVAEN-UHFFFAOYSA-N	294.351	2.949	0	50	CFAA	
Cc1ccc2nsnc2c1Nc1ccc(C(N)=O)cc1	2356152937	IRVHEYPLLZAWPR-UHFFFAOYSA-N	284.344	2.842	0	50	CFAA	
Nc1c2c(nc3ccn(-c4ccccc4)c(=O)c13)CCCC2	4020016	OWKWAGQQXDDMJT-UHFFFAOYSA-N	291.354	2.847	0	50	CFAA	
C[C@@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCO1	4196707	ZNUZYZSVTTYSEW-BVOGVELGSA-N	292.423	2.822	0	50	CFAA	
CC(C)(C)c1ccc(NC(=O)CSc2ncn[nH]2)cc1	6212692	ZEWCVPOGOOSEKJ-UHFFFAOYSA-N	290.392	2.833	0	50	CFAA	
CCCCS(=O)(=O)N1c2ccccc2C[C@H]1C	6741328	NESIPWZWSKCRJE-LLVKDONJSA-N	253.367	2.568	0	50	CFAA	
Cc1nc2ccc(F)cc2c(O)c1CN1CCCC1	8717115	BXUMXHGIYXNUNI-UHFFFAOYSA-N	260.312	2.984	0	50	CFAA	
CCn1cncc1CNC[C@H]1CC[C@H](c2ccccc2)O1	418069072	QZERAIUVZUCAJJ-IAGOWNOFSA-N	285.391	2.913	0	50	CFAA	
CC(C)COC(=O)N1CCc2[nH]nc(CC(C)C)c2C1	23379841	IOTJYTUYFYZQPO-UHFFFAOYSA-N	279.384	2.759	0	50	CFAA	
CC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1O	20295300	INLGBGBZYYIYBJ-UHFFFAOYSA-N	267.288	2.613	0	50	CFAA	
O[C@H]1CCN(CCc2ccc(-c3ccccc3)cc2)C1	20706811	XPGWZJHRLUGYAO-SFHVURJKSA-N	267.372	2.963	0	50	CFAA	
CC(C)[C@H](N[C@@H](C)C1CCOCC1)C(=O)OC(C)(C)C	347119616	BSCJTIPCMSWDEQ-JSGCOSHPSA-N	285.428	2.757	0	50	CFAA	
COC1(c2noc(-c3snnc3C)n2)CCCCC1	331618535	SZCDRVMZQFDZJR-UHFFFAOYSA-N	280.353	2.702	0	50	CFAA	
COc1ccc([C@@H](Nc2ncnc3[nH]ncc23)C2CC2)cc1	120124827	FDHBXFDSYFDDBU-AWEZNQCLSA-N	295.346	2.925	0	50	CFAA	
Cc1cc(N2CC3(CCC3)[C@@H]2C2CCOCC2)nc(C)n1	425284709	QVUMEHWXLNLNQL-INIZCTEOSA-N	287.407	2.879	0	50	CFAA	
COc1ccc(C(=O)NCCc2ccccc2)cc1	270676	WUIBKBDHYVOURV-UHFFFAOYSA-N	255.317	2.668	0	50	CFAA	biogenic
Cc1c(CC(=O)N(CC2CCCCC2)C2CC2)cnn1C	429870268	JKUHVOQBZVLERV-UHFFFAOYSA-N	289.423	2.842	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC[C@H]2c2ncon2)cc1	123897130	AXIWKOLVIPEGRY-ZDUSSCGKSA-N	271.320	2.745	0	50	CFAA	
CCCn1ccnc1CN(CC)C[C@H]1CCCCO1	215085215	XYGZKYFTZYFTMH-CQSZACIVSA-N	265.401	2.684	0	50	CFAA	
NC1(c2noc(-c3ccc(-n4cccn4)cc3)n2)CCCC1	261638573	DCJRBHKTZAGZEN-UHFFFAOYSA-N	295.346	2.650	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1	238072021	OUOOKASSOMMUTF-UPJWGTAASA-N	293.750	2.519	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N[C@@]2(C)CCO[C@H]2C)c1	335326463	HVLUDDMHULETDC-BBRMVZONSA-N	261.365	2.530	0	50	CFAA	
O=C(NCc1cccnc1)[C@H]1C[C@]12CCc1ccccc12	174970189	GDUQZSSDAXZISQ-AEFFLSMTSA-N	278.355	2.602	0	50	CFAA	
CCCCNC(=O)c1cccc(Oc2ncccn2)c1	72442259	VUDPLPCNVBGRMW-UHFFFAOYSA-N	271.320	2.799	0	50	CFAA	
N[C@@H]1CC[C@@H](C(=O)NCCc2csc3ccccc23)C1	178429505	LMIDOZHLOQRPTQ-DGCLKSJQSA-N	288.416	2.687	0	50	CFAA	
Cc1ccc(NC(=O)CC[C@H]2CCOC2)c(C)c1O	178786412	QRXYVVLEJDLKOP-LBPRGKRZSA-N	263.337	2.764	0	50	CFAA	
NC[C@H]1CCN(Cc2ccccc2OC2CCCC2)C1	97499506	XMJXTTUVJYTRIY-CQSZACIVSA-N	274.408	2.789	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)c1	239175752	QPAVDYGSTXOHOV-PQTQVYOHSA-N	293.366	2.861	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N3CCCOCC3)c(C)c2c1	91664714	WWGKQXSIXVPWDH-UHFFFAOYSA-N	286.375	2.956	0	50	CFAA	
CCSc1nc(Cc2nc([C@@H]3CCOC3)no2)cs1	96165659	KNAWXCLWWYZHCT-MRVPVSSYSA-N	297.405	2.733	0	50	CFAA	
Cc1ccccc1[C@H](C(=O)NCc1ccc(O)cc1)N(C)C	95391316	WITWCCJBHVXSBQ-QGZVFWFLSA-N	298.386	2.620	0	50	CFAA	
CC(C)c1csc(CN2CCC[C@H](N)CC2)n1	97243957	NXZGSCRNCPRVQI-NSHDSACASA-N	253.415	2.580	0	50	CFAA	
Cc1noc(C)c1CN(C)C(=O)CC[C@H]1CCCCN1C	95380966	RZRROJQLWXVBGX-CQSZACIVSA-N	293.411	2.514	0	50	CFAA	
Cc1ccc([C@@H](C(=O)NCc2ccc(O)cc2)N(C)C)cc1	91593920	KCNNFEUGXNNICW-KRWDZBQOSA-N	298.386	2.620	0	50	CFAA	
O=C(NCc1ccccc1)N1C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1	296120533	IDEWQSAEQNLTJQ-YHUYYLMFSA-N	268.360	2.650	0	50	CFAA	
Cc1ccc(C2(NC(=O)C[C@H]3CCOC3)CC2)cc1	534646660	FDUFMCNJEPNXTK-CYBMUJFWSA-N	259.349	2.527	0	50	CFAA	
O=C(NCCN1CCC(c2ccccc2)CC1)C1CC=CC1	299767037	BCCAJNPKEVXMIL-UHFFFAOYSA-N	298.430	2.948	0	50	CFAA	
CC(C)n1ccnc1CN1CC(Oc2ccccc2F)C1	299787976	ZMANNULEKKGEBE-UHFFFAOYSA-N	289.354	2.866	0	50	CFAA	
CC[C@H](C(=O)NCc1nc2ccc(C)cc2[nH]1)n1cccc1	822673391	HFZTURIIIWMUOO-OAHLLOKOSA-N	296.374	2.940	0	50	CFAA	
COc1cc(NC(=O)N2CC=CC23CCCC3)ccn1	952964441	RKVPXYZYJRBQLR-UHFFFAOYSA-N	273.336	2.807	0	50	CFAA	
CCc1nc(C)c(CN(C)CC[C@H](C)N2CCCC2)[nH]1	952968483	JYDBNRSGZIUENF-ZDUSSCGKSA-N	278.444	2.587	0	50	CFAA	
COC(=O)c1ccccc1Oc1nccc(Cl)n1	44713500	GCBMVEVLKOCOQC-UHFFFAOYSA-N	264.668	2.709	0	50	CFAA	in-vitro
O=C(C[C@H]1CCCOC1)Nc1ccnn1C1CCCC1	793348173	UGJHSMFVOBVMIF-GFCCVEGCSA-N	277.368	2.753	0	50	CFAA	
Fc1cnc(N2CCC(c3c[nH]c4ncccc34)CC2)nc1	301799060	VKZCZSJCCMXRBF-UHFFFAOYSA-N	297.337	2.876	0	50	CFAA	
Cc1cnc(CNc2ccc(Br)cc2CO)o1	897826637	LOBVNPWRECHPPT-UHFFFAOYSA-N	297.152	2.850	0	50	CFAA	
CCCc1nnc(-c2cncc(Br)c2)o1	38537619	NXCRQOJMGOGZLB-UHFFFAOYSA-N	268.114	2.847	0	50	CFAA	in-vitro
C[C@H](NCC[C@H](C)[S@](C)=O)c1cccc(F)c1	170062296	VZPMYKGIYHGDSO-DINDLPBHSA-N	257.374	2.633	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)CCC1CC1)c1ccc(F)cc1F	170592098	ARDVPDWTSLQNKF-CYBMUJFWSA-N	297.301	2.787	0	50	CFAA	
Cc1c[nH]cc1C(=O)NCc1oc(C(C)C)nc1C	582414763	IPPZARJOIVSDRL-UHFFFAOYSA-N	261.325	2.673	0	50	CFAA	
C/C(=C\C(C)(C)C)C(=O)Nc1n[nH]c(-c2ccccn2)n1	584908701	MMMUTJKXNVHXLP-MDZDMXLPSA-N	285.351	2.798	0	50	CFAA	
Cc1ncoc1CN1CCC(OC2CCCC2)CC1	585120872	RWRWUGQVQXKTTF-UHFFFAOYSA-N	264.369	2.907	0	50	CFAA	
O=C(NCc1nncn1C1CC1)c1ccc(C2CCC2)cc1	191354257	DCYJQTQCZLAOEO-UHFFFAOYSA-N	296.374	2.811	0	50	CFAA	
Cc1ccc(CCNC(=O)Cc2ccc3c(c2)CCCO3)o1	648242424	ATYZPLKTOAFRHT-UHFFFAOYSA-N	299.370	2.814	0	50	CFAA	
Cc1ccc([S@@](=O)Cc2nnc(C3CCC3)n2C)cc1	194486918	KLXSXKBVGADKKH-FQEVSTJZSA-N	289.404	2.699	0	50	CFAA	
COc1cc(NC(=O)c2cccnc2)ccc1Cl	194878185	SSONICBLZALOGV-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
COc1cc(F)cc(NC(=O)Nc2cccnc2)c1	162455266	OBMVKOSKQFGQPY-UHFFFAOYSA-N	261.256	2.873	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2ccccc2O)cc1	456203	KHAAARFTYBYVTJ-UHFFFAOYSA-N	286.356	2.827	0	50	CFAA	
CC(C)=CC/C=C1\CC[C@@H](C(=O)O)[C@H](C(=O)O)C1	5016129	HDZCYWICCGGCST-VDUSXYPOSA-N	252.310	2.855	0	50	CFAA	
NC(=O)/C=C/c1ccccc1OCc1ccc(F)cc1	1772491331	KYJBWFUOGQCNEI-JXMROGBWSA-N	271.291	2.903	0	50	CFAA	
Cn1cnc2ccc(-n3ccnc3-c3ccncc3)cc21	1772812083	AGTTUBCMMYYCKM-UHFFFAOYSA-N	275.315	2.821	0	50	CFAA	
CCn1cncc1-c1nccn1-c1ccc2ncn(C)c2c1	1772805068	XSVTXLAHTTYNSS-UHFFFAOYSA-N	292.346	2.642	0	50	CFAA	
CCOC(=O)Cc1c(Cl)nc(Cl)nc1Cl	16844470	BBZKVKDEGXYGDA-UHFFFAOYSA-N	269.515	2.542	0	50	CFAA	
O=c1cc(O)[nH]c(SC23CC4CC(CC(C4)C2)C3)n1	13116046	KLVGLOZHZKHOKK-UHFFFAOYSA-N	278.377	2.536	0	50	CFAA	aggregator
CCc1noc(C)c1C(=O)Nc1cc(OC)cc(OC)c1	13326516	OFXXCEHRNBQSFY-UHFFFAOYSA-N	290.319	2.815	0	50	CFAA	
N=C1NC(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)S1	18209181	QWNJBVJZSOGVBU-MRVPVSSYSA-N	275.160	2.702	0	50	CFAA	
Cc1cnn([C@]2(C(=O)O)CCCC(F)(F)CC2)c1	1776006905	ZJHSRSIYOYSJEO-LLVKDONJSA-N	258.268	2.571	0	50	CFAA	
O=C(Cc1ccccc1)NCCSCc1ccco1	2989585	SMFPRIKQLDZELV-UHFFFAOYSA-N	275.373	2.872	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NC2CCCC2)cc1Cl	2993678	BJVPUFGDSBFNQI-UHFFFAOYSA-N	280.755	2.646	0	50	CFAA	
c1ccc2nc(N3CCC[C@@H](Cn4ccnc4)C3)cnc2c1	1857671241	QGSWPPWLBMXHAB-AWEZNQCLSA-N	293.374	2.743	0	50	CFAA	
C[C@H]1CN(c2nc3ccccc3o2)C[C@]1(O)C1CCC1	222552417	SXZRDQPVQOIIJL-MEDUHNTESA-N	272.348	2.815	0	50	CFAA	
C[C@H]1C[C@H](N)CCN1C(=O)CCc1ccc(Cl)cc1	237590271	ODYLDPRNXRPNSY-SMDDNHRTSA-N	280.799	2.611	0	50	CFAA	
CC[C@H]1CC[C@H](C(=O)NCc2nnc3ccccn23)CC1	248952324	AGGFPQOMVUIMQZ-JOCQHMNTSA-N	286.379	2.562	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)c1coc(-c2ccccc2)n1	155122106	OOZUSHYHZBZTJU-CQSZACIVSA-N	299.374	2.556	0	50	CFAA	
Cc1cccc(CN2CCC(C3CCNCC3)CC2)n1	1857680600	LSSFWYVQDWEPAT-UHFFFAOYSA-N	273.424	2.602	0	50	CFAA	
CC(C)[C@@H](CCCC(=O)O)NC(=O)OC(C)(C)C	1857783707	SXMBBWJKLMKQGW-SNVBAGLBSA-N	259.346	2.791	0	50	CFAA	
CC1(C)C[C@](O)(CNCc2ccc(Cl)cc2)CCO1	4120582	SEAUHHVCXGHYMG-HNNXBMFYSA-N	283.799	2.750	0	50	CFAA	
O=C(Nc1ccccc1Cl)N1CCC2(CC1)OCCO2	6731111	WWOMMQIITVNBPO-UHFFFAOYSA-N	296.754	2.711	0	50	CFAA	
COc1ccc(OCCNC(=O)c2ccccc2)cc1	7815218	BROQDMAPRJEFFJ-UHFFFAOYSA-N	271.316	2.504	0	50	CFAA	
Cc1cc(C(=O)NC[C@H](CC2CC2)C(=O)O)c(C)s1	405274439	QOHDAJFOKKMUQE-NSHDSACASA-N	281.377	2.596	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1	29644	XDBYHWVNGBJPSG-UHFFFAOYSA-N	269.300	2.654	0	50	CFAA	
Cn1cnc2nc(-c3cnc4ccc(F)cc4c3)ncc21	2100482421	YEFOPNDUBVYOKU-UHFFFAOYSA-N	279.278	2.718	0	50	CFAA	
Cc1noc2cc(NC(=O)N[C@@H]3C=CCC3)ccc12	2325761141	GONCIVIYBSKMDK-SNVBAGLBSA-N	257.293	2.976	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Cl)c1	126753	WMXIEEMJSQRUEK-LBPRGKRZSA-N	294.738	2.531	0	50	CFAA	
COc1ccc(CNCc2ccccc2)cc1OC	174643	JUVDVCSGIUHGPB-UHFFFAOYSA-N	257.333	2.994	0	50	CFAA	biogenic
NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1	493277	HFDMCYCHUROYBQ-UHFFFAOYSA-N	274.707	2.691	0	50	CFAA	
C[C@@H](O)CN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](C)O	757508	CWKXWTATDWYAMJ-HZPDHXFCSA-N	299.414	2.917	0	50	CFAA	
Cc1cc(NC(=O)c2cc(-c3cccs3)on2)no1	2497888	WSWYLAJQAYBOEF-UHFFFAOYSA-N	275.289	2.952	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(c3nc(C)ncc3Cl)C[C@H]21	2356137060	QBQAWPUZFPQTOT-ZOWXZIJZSA-N	295.814	2.816	0	50	CFAA	
CCOc1c(Br)cc(C(=O)OC)cc1OC	3324538	YYMGDXPTXPFGHO-UHFFFAOYSA-N	289.125	2.643	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccco2)cc1C	3462754	AZSPPQJDEBDQDA-UHFFFAOYSA-N	259.305	2.705	0	50	CFAA	
COC(=O)c1ccc(CN2CCCC[C@H]2c2cn[nH]c2)o1	114483627	SGNMYQCROYKALN-ZDUSSCGKSA-N	289.335	2.517	0	50	CFAA	
CN(C(=O)c1ccccc1Cl)[C@@H]1CCCC[C@H]1O	10543070	LFZQNRZRDIBOBY-CHWSQXEVSA-N	267.756	2.716	0	50	CFAA	
C[C@@H](c1ccccc1)n1cnnc1Cc1ccncc1	67934288	KQWJRRAQRKXVMF-ZDUSSCGKSA-N	264.332	2.873	0	50	CFAA	
O=C(N=c1cc[nH]cc1F)N[C@@H]1CC[C@H]2CCC[C@@H]2C1	332855160	CCMSIKUHSXLJPQ-IJLUTSLNSA-N	277.343	2.733	0	50	CFAA	
CN(Cc1ccsc1)C(=O)CCN1C[C@@H]2CC[C@H]1C2	67459040	IPMGOYWIOZLXME-OCCSQVGLSA-N	278.421	2.581	0	50	CFAA	
COC[C@@H](O)CN(Cc1ccco1)Cc1ccc(C)s1	171972176	WXQHFWPWSCSCGQ-ZDUSSCGKSA-N	295.404	2.659	0	50	CFAA	
COc1ccc(-n2cnnc2[C@H](C)OC(C)C)cc1	67675263	MRJSFVQOVZWRAV-NSHDSACASA-N	261.325	2.762	0	50	CFAA	
O=C(CCNCCc1ccccc1)Nc1ccccc1F	65410327	YWJIVFOOZSAWST-UHFFFAOYSA-N	286.350	2.987	0	50	CFAA	
C[C@@H](CCn1cccn1)n1ccnc1-c1cccnc1	71762961	OZMJGZNPNALTOF-ZDUSSCGKSA-N	267.336	2.793	0	50	CFAA	
CCOC(=O)c1ccc(N2C(=O)CC(C)(C)CC2=O)cc1	4371658	NOAUUXLIGIBMNF-UHFFFAOYSA-N	289.331	2.543	0	50	CFAA	
Cc1cccc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)C)n1	124320403	SSKRIXAQYBWOLC-TZMCWYRMSA-N	277.368	2.573	0	50	CFAA	
Cc1ccc(-c2cnc(=O)[nH]c2)c(-n2nc(C)cc2C)c1	32573326	COTXLFZLZHTGEM-UHFFFAOYSA-N	280.331	2.548	0	50	CFAA	
CCn1ccnc1CN1CCCN(c2ccccc2C)CC1	72146386	DTRBLQFRYHQANY-UHFFFAOYSA-N	298.434	2.924	0	50	CFAA	
Cc1sc2ncn([C@@H](CO)CC(C)C)c(=O)c2c1C	32561790	BUWWJZYCJODFPW-LLVKDONJSA-N	280.393	2.654	0	50	CFAA	
Cc1cc([C@@H](C)NCc2cccc3c2OCCCO3)no1	282765837	UNFKPWRWFXEGRI-GFCCVEGCSA-N	288.347	2.995	0	50	CFAA	
CCCC(=O)N1CCC2(CC1)CN([C@H](C)CCC)C(=O)O2	77298106	SUZKDQBYEROHQA-CYBMUJFWSA-N	296.411	2.789	0	50	CFAA	
CCc1oc2ccccc2c1C(=O)N1CCC[C@H]1CO	133345950	NETJSNOWGXDROG-NSHDSACASA-N	273.332	2.592	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)C[C@@H]2CCCCN2C)c1	215417801	CZEFSFKOCBMXRN-INIZCTEOSA-N	289.423	2.531	0	50	CFAA	
C[C@H](NC1CC(n2cccn2)C1)[C@@H](c1ccccc1)N(C)C	606445265	ONDRYTZDUQWVKP-KUQKPQIMSA-N	298.434	2.868	0	50	CFAA	
CN(C)Cc1ccccc1CNC(=O)CSCC1CC1	426635489	ORNUXNDFUMJHCX-UHFFFAOYSA-N	292.448	2.508	0	50	CFAA	
CCc1cnc(NCC[C@@H]2COc3ccccc3O2)nc1	95374870	KPOWAWURXOPJFG-CYBMUJFWSA-N	285.347	2.681	0	50	CFAA	
CCc1ccc2occ(C(=O)N[C@H](C)C(OC)OC)c2c1	294508178	TUOQHWSGMGWDAK-SNVBAGLBSA-N	291.347	2.732	0	50	CFAA	
Cc1ccc2nc(C)c(-c3nc([C@H]4CCOC4)no3)n2c1	96148128	DUMBWXNQHWRJTG-NSHDSACASA-N	284.319	2.505	0	50	CFAA	
CO[C@H]1CCCN(Cc2cn(C)nc2-c2ccccc2)C1	179750233	CTJVUJNYHRCGNZ-INIZCTEOSA-N	285.391	2.698	0	50	CFAA	
O=C(N[C@H]1CCc2ccccc2C1)c1ccc2nccn2c1	91793197	NJVFIYCCLJEJLZ-INIZCTEOSA-N	291.354	2.622	0	50	CFAA	
C[C@H]1CC[C@H](NC(=O)c2cnc(C3CC3)nc2)CC1	294760525	YDVKEENSWXGRBB-MJHDQNEOSA-N	259.353	2.663	0	50	CFAA	
COc1ccc([C@@H]2CCCN2C(=O)c2cncnc2C)cc1	298663673	RTYGZLJNMVCXMG-INIZCTEOSA-N	297.358	2.771	0	50	CFAA	
CCCC[C@H](NC(=O)COC(C)C)c1cccnc1	299785298	XFXJINSRQUDTDF-AWEZNQCLSA-N	264.369	2.854	0	50	CFAA	
CC(C)n1nc(-c2ccccc2)nc1C1CCNCC1	822288450	CUZQMPRHCHXTKQ-UHFFFAOYSA-N	270.380	2.993	0	50	CFAA	
CCCc1cnc(C)nc1N[C@H]1CCC[C@@H](CO)C1	823012037	HXFCJCCTGFKMDW-OCCSQVGLSA-N	263.385	2.701	0	50	CFAA	
Cc1cc(C)n(CCCN[C@H]2CCN(c3ccccc3)C2)n1	825286454	YWUWGZKJHGLXJD-KRWDZBQOSA-N	298.434	2.759	0	50	CFAA	
COc1ccc(C(=O)NCc2cc(C3CC3)n[nH]2)cc1C	584894914	BURMATZNQJRJMG-UHFFFAOYSA-N	285.347	2.534	0	50	CFAA	
C=CC(=O)N1CCC2(CCc3ccccc3O2)CC1	863971164	HMBNBAOQBQVTQQ-UHFFFAOYSA-N	257.333	2.559	0	50	CFAA	
CC1(C)CCc2onc(C(=O)NCCc3ccco3)c2C1	873819729	QRSROWMOGRSEIT-UHFFFAOYSA-N	288.347	2.755	0	50	CFAA	
CCc1nocc1CN(C)Cc1cn(C(C)C)cn1	1875292837	UUQYVVCUBHJQAP-UHFFFAOYSA-N	262.357	2.646	0	50	CFAA	
CCc1ccc(CN(C)Cc2cnc(OC)nc2)cc1	1206418118	GPESFXPHOVSNTF-UHFFFAOYSA-N	271.364	2.680	0	50	CFAA	
CCN(C)[C@H]1CCN(C(=O)c2scc(C)c2Cl)C1	888093306	WDJVMZDOOZKGGN-JTQLQIEISA-N	286.828	2.876	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H](C)[C@H]1CC1(F)F	630061465	XMVJMJIRVMEINJ-ZYHUDNBSSA-N	279.334	2.978	0	50	CFAA	
CCc1nccn1[C@H]1CCCN(C(=O)N[C@@H]2C[C@H]2CC)C1	280789287	OQIVLRRMGUKFLF-HZSPNIEDSA-N	290.411	2.591	0	50	CFAA	
Cc1ccc(NC(=O)c2cc(C3CCNCC3)no2)cc1	662345042	UXNBIJFTFVSOLL-UHFFFAOYSA-N	285.347	2.702	0	50	CFAA	
CCNCc1cc(OC)c(OC)cc1Br	2902584	LFPLUFNWUHNNLM-UHFFFAOYSA-N	274.158	2.576	0	50	CFAA	
CNCCCC(=O)NC(C)(C)c1ccc(Cl)cc1	237150158	FYXUZQFTAZOFCF-UHFFFAOYSA-N	268.788	2.691	0	50	CFAA	
CC(C)c1ccc(NC(=O)[C@H]2C[C@@H]3[C@H](N)C[C@H]3C2)cn1	1615546210	KRVCEWKTKAIOPW-MHDGFBEUSA-N	273.380	2.517	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)CCc1ccc(F)c(F)c1)C2	1775979280	KEDBDNSSWVCVCR-XHDPSFHLSA-N	265.303	2.766	0	50	CFAA	
Oc1cccc([C@@H](O)CNC23CC4CC(CC(C4)C2)C3)c1	5074061	YAXWJUCCMGIEJI-BMRMXDDPSA-N	287.403	2.984	0	50	CFAA	
O=C1C[C@@H](NCc2ccccc2)CN1Cc1ccc(F)cc1	11839645	LSWMQNMDUSYDRA-QGZVFWFLSA-N	298.361	2.716	0	50	CFAA	
C[C@H](NC(=O)Cc1ccccc1)c1ccc2c(c1)OCO2	12383733	VOWISYGBXUYISB-LBPRGKRZSA-N	283.327	2.835	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)N1C[C@H](C)O[C@H](C)C1	16347192	UGFGURSOPNKFSA-AOOOYVTPSA-N	298.770	2.990	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)c1cnc2ccccc2c1	169832773	UTGILUYTAHHNHI-UHFFFAOYSA-N	280.331	2.505	0	50	CFAA	
CCc1c(C(=O)N[C@@H](C)[C@@H]2CCCO2)csc1C	6741743	WRQXMJIHJBMMOQ-ZANVPECISA-N	267.394	2.916	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CSc2nccn2C)c1	3339516	CFXZMLHTQDTSQY-UHFFFAOYSA-N	275.377	2.768	0	50	CFAA	
CCCC(=O)OCc1cc2cccc(C)c2[nH]c1=O	5248763	INQMZWCSNWTLPO-UHFFFAOYSA-N	259.305	2.680	0	50	CFAA	
Cc1cc(CSC(=N)N)c(CSC(=N)N)cc1C	4376774	MRKOGRHCQDFSMR-UHFFFAOYSA-N	282.438	2.557	0	50	CFAA	
Cc1ccc(CNC(=O)C(=O)Nc2c(C)cccc2C)cc1	2964910	GOYULYPSWASTLL-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
O=C(COc1ccc(F)c(Cl)c1)NCc1cccnc1	4750154	WEWMVIBRFVLVQQ-UHFFFAOYSA-N	294.713	2.569	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3cnn4ccccc34)cc2)CN1	1875251447	LNPLKFQMWUMGEJ-CQSZACIVSA-N	277.327	2.605	0	50	CFAA	
CSC(C)(C)CNc1cc(N[C@@H]2CCCOC2)ncn1	328626569	FFMYPSUHCHBPDY-LLVKDONJSA-N	296.440	2.621	0	50	CFAA	
Cc1ccc(CCC(=O)N2CC[C@@H](O)C23CCCC3)cc1	336381813	UEKGKFAWXHLBSJ-MRXNPFEDSA-N	287.403	2.834	0	50	CFAA	
CC(C)(O)[C@@H]1CCCN1C(=O)Cc1cnc2ccccc2c1	131765903	LCVPAFLTNGFSPC-INIZCTEOSA-N	298.386	2.539	0	50	CFAA	
Cc1cc(CN=c2[nH]c(Cl)nc3[nH]ccc23)co1	1875279239	HULGBHUEMXHSNY-UHFFFAOYSA-N	262.700	2.547	0	50	CFAA	
CCOC(=O)c1cccc(NC(=O)c2cccnc2)c1	146064	NKOLTJZBINRFLL-UHFFFAOYSA-N	270.288	2.511	0	50	CFAA	
C[C@H]1CC[C@H](C)N1Cc1nc(-c2ccccn2)no1	342034930	DLSDSMNEWMZERD-QWRGUYRKSA-N	258.325	2.504	0	50	CFAA	
CCc1cc(=O)oc2cc(C)c(-c3cc[nH]n3)c(O)c12	2084329433	BMDGNPXMOSUWSS-UHFFFAOYSA-N	270.288	2.760	0	50	CFAA	
COc1ccccc1CNC(=O)COc1ccc(C)cc1	50476	FDGQSIHPZDJHGA-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
COc1cccc(C=O)c1OCCN1C[C@@H](C)C[C@H](C)C1	4870080	YWQUOYDUMPEZAE-KBPBESRZSA-N	291.391	2.864	0	50	CFAA	
Nc1cc(C(F)(F)F)cc(Br)c1N	152846	OVGAPUVMLZWQQF-UHFFFAOYSA-N	255.037	2.632	0	50	CFAA	in-vitro
Cc1cccc(NS(=O)(=O)c2cccs2)c1	172249	ZQIAKPGCDBMSOS-UHFFFAOYSA-N	253.348	2.857	0	50	CFAA	
CCCC(=O)NCCc1nc2ccccc2n1CC	200979	DBLPQCKXENOWFB-UHFFFAOYSA-N	259.353	2.515	0	50	CFAA	
Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2	445596	KSILPKYARQOTGB-UHFFFAOYSA-N	255.273	2.976	0	50	CFAA	
CS(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	453494	NRKWTKWWUJTFJS-UHFFFAOYSA-N	273.663	2.730	0	50	CFAA	
CO[C@H]1CCCC[C@H]1NCCc1ccccc1F	758720	BITBGINDMVZMSC-CABCVRRESA-N	251.345	2.915	0	50	CFAA	
COCCNCCOc1ccc(Cl)c(Cl)c1	3003396	YMQAQQSQTHXJSN-UHFFFAOYSA-N	264.152	2.608	0	50	CFAA	
O=C1CCC[C@H]2[C@H]3CNC[C@H](C3)[C@H](CC3CCCCC3)N12	2356154136	JGDMDAZAPGHGFS-QZWWFDLISA-N	290.451	2.946	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)OC1CCCCC1)OC2=O	6747033	RNGQAUFDEMJDBY-CVEARBPZSA-N	280.364	2.984	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=S)NCc1ccccc1	2800149	WGTYSCBBWGAFOR-UHFFFAOYSA-N	260.366	2.513	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(c2ccc(C=O)cc2)C1	114115358	XAHOHARHPNOYPQ-UHFFFAOYSA-N	261.321	2.833	0	50	CFAA	
C[C@@H](CN1CCOCC1)Oc1ccc2ccccc2c1	25757545	FUXADDUUYNYVON-AWEZNQCLSA-N	271.360	2.939	0	50	CFAA	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)cc1O	107044494	OQNLBSKEHVOVGI-GYBADROVSA-N	291.734	2.581	0	50	CFAA	
COc1ccc(NC(=O)c2coc(C)n2)cc1Cl	22538243	FEWHBBCRNHPOHT-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
CC(C)c1nccn1-c1ccc(SCC(N)=O)cc1	65398926	VUSYCTWCGKOJDO-UHFFFAOYSA-N	275.377	2.573	0	50	CFAA	
CCc1noc([C@H](C)N[C@@H](C)Cc2ccc(C)cn2)n1	20209022	QKDKHIIQWPMDNY-RYUDHWBXSA-N	274.368	2.617	0	50	CFAA	
C[C@@H](O)Cn1ccc(-c2cccc(-c3ccccn3)c2)n1	23542452	GAIYWUMTRFTEEP-CYBMUJFWSA-N	279.343	2.993	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)C(=O)c1cc(Cl)cn1C	1506406262	FUCSIPMAUGGELA-LBPRGKRZSA-N	284.787	2.710	0	50	CFAA	
COc1cc(Br)c2c(c1OC)C(=O)CC2	8028	ACPYISCUOAQRMS-UHFFFAOYSA-N	271.110	2.595	0	50	CFAA	biogenic
O=C(COc1ccc2cncnc2c1)Nc1cccc(F)c1	357197463	FRFHYLCJCUPINY-UHFFFAOYSA-N	297.289	2.786	0	50	CFAA	
Cc1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)nn1C	2763602	ZQCBYMUTTLCJCD-UHFFFAOYSA-N	285.681	2.912	0	50	CFAA	
CCc1cc(N[C@@H](CC)c2ccnn2C)n2nccc2n1	72435465	AKBMNZLGBGLOJN-LBPRGKRZSA-N	284.367	2.588	0	50	CFAA	
C[C@H](N[C@H]1CCC[C@@H]1c1ccccc1)c1nnnn1C1CC1	330133719	RGSCNUNXDFODOW-MAZHCROVSA-N	297.406	2.995	0	50	CFAA	
CC(C)c1noc(N2CCC[C@@H]2c2cccnc2)n1	362826858	QGJZXHQSIQECAA-GFCCVEGCSA-N	258.325	2.930	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)/C=C/c2cc3ccccc3o2)C1	237653151	URBHVNOGDDYZJJ-DKRLNXSXSA-N	299.326	2.769	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CC[C@H](c3nc(C)no3)C2)c1	334434072	NJTMJGAIRFIJQR-ZDUSSCGKSA-N	285.347	2.625	0	50	CFAA	
Cc1cncn1C1CCN(C(=O)N2CCC(C)CC2)CC1	334897052	JBGCGPNOBPONIO-UHFFFAOYSA-N	290.411	2.680	0	50	CFAA	
C[C@@H](c1ccon1)N(C)Cc1cnc(-c2ccccn2)nc1	216407693	CENBCEOUXWWIAS-LBPRGKRZSA-N	295.346	2.720	0	50	CFAA	
COc1cccc([C@H]2C[C@H](O)CN2c2cccc(C)n2)c1	283351397	BNZUVRLFTFZDCD-GOEBONIOSA-N	284.359	2.711	0	50	CFAA	
Cc1ccc(CN2CCOC[C@@H](C3CCC3)C2)nc1	336349153	ZCOQDDAVVCPOHB-HNNXBMFYSA-N	260.381	2.639	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H]2OCC[C@@H]21)N1CCC[C@H]1C1CCC1	239782508	COTNYWDFDMFIHV-WCVJEAGWSA-N	292.423	2.918	0	50	CFAA	
O=C(O)C1CCN(c2cncc(-c3cccs3)n2)CC1	263410379	ITOVYFKHNRKREJ-UHFFFAOYSA-N	289.360	2.506	0	50	CFAA	
Cc1cc(C)c(-c2nc(-c3ccccc3)no2)c(=O)[nH]1	40478876	DPAWXWIVSGYAEL-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
O=C(O[C@@H]1CCN[C@@H]2CCCC[C@H]21)c1ccccc1	229892828	MHURPUBOKOVYBH-RBSFLKMASA-N	259.349	2.764	0	50	CFAA	
C=CC(=O)N(C)[C@@H]1CCCc2nc(CC)sc21	328594282	PJXIQOAKGUHODH-SNVBAGLBSA-N	250.367	2.727	0	50	CFAA	
COCC1(CNC(=O)c2csc(C(C)C)n2)CCC1	337196095	XEBORELPYHUUES-UHFFFAOYSA-N	282.409	2.813	0	50	CFAA	
Cc1ccc([C@@H](O)CN2CCC(c3ncc[nH]3)CC2)cc1	266720596	HMIUNSJIAWWJAY-INIZCTEOSA-N	285.391	2.631	0	50	CFAA	
CC(C)SCc1nc(Cc2cccs2)nn1CCO	96140096	YLMVPAAHQOFNIP-UHFFFAOYSA-N	297.449	2.564	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2ccc(CC(=O)O)cc2)C1	97802115	MLJXBLIBVUPTJH-INIZCTEOSA-N	291.391	2.705	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1CC[C@@H]1CCOC1	95385467	UIWFGUULPAIWBE-CYBMUJFWSA-N	257.333	2.737	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2)n1	295550741	HHZWTNSTAOBOKU-ZQDZILKHSA-N	285.391	2.748	0	50	CFAA	
C[C@@H]1CCC[C@H](C(=O)N2CCS[C@@H]3COCC[C@@H]32)C1	246939660	LLKBPBMAZNSEQF-ZOBORPQBSA-N	283.437	2.546	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	248134486	YQJRWAXSBCVBFP-CDGCEXEKSA-N	255.317	2.531	0	50	CFAA	
c1ccc2nc(N3CCCC4(CCNCC4)CC3)cnc2c1	534651161	XUMZBOQAKUKQEE-UHFFFAOYSA-N	296.418	2.990	0	50	CFAA	
CCCc1ncncc1C(=O)N[C@H](C)c1cccc(C)n1	534654473	VVJZWHXORSPXAU-GFCCVEGCSA-N	284.363	2.624	0	50	CFAA	
CCCn1cc(NC(=O)N[C@H](C)C2=CCCCC2)nn1	299801716	YIOLYBFTQHMUHG-LLVKDONJSA-N	277.372	2.699	0	50	CFAA	
Cc1cccc([C@H](C(=O)NCc2cccs2)N(C)C)c1	823649029	SWIUGLKGDUTYNB-OAHLLOKOSA-N	288.416	2.976	0	50	CFAA	
CCC[C@H](NC(C)=O)c1n[nH]c(-c2c[nH]c3ccccc23)n1	822795195	HBAAINWRRJOOGF-AWEZNQCLSA-N	297.362	2.930	0	50	CFAA	
Cc1cc(C(=O)N(C)CCCc2c(C)n[nH]c2C)c(C)o1	584898368	AYMLQHPEMYLECQ-UHFFFAOYSA-N	289.379	2.941	0	50	CFAA	
CCOC1CCN(Cc2ccc3cc[nH]c3n2)CC1	670435547	JHLCMDZMDZDZGG-UHFFFAOYSA-N	259.353	2.564	0	50	CFAA	
C=CC(=O)NCc1cn(C(F)F)c2ccccc12	863971223	JVNCDHOKPVXFKF-UHFFFAOYSA-N	250.248	2.839	0	50	CFAA	
CCOC(=O)[C@@]1(C)CC(C)(C)C(=O)N1C(=O)OC(C)(C)C	66055156	XFEXPUYIPCIZCE-OAHLLOKOSA-N	299.367	2.502	0	50	CFAA	in-vitro
C=CC(=O)NC1CCC(c2n[nH]c(-c3ccccc3)n2)CC1	1875376307	RZOXPHRTUUDNPL-UHFFFAOYSA-N	296.374	2.800	0	50	CFAA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2cccc3[nH]ccc23)C1	888079269	QBGAUOUDMXZEDM-CZUORRHYSA-N	296.374	2.853	0	50	CFAA	
Cc1conc1CNC(=O)C[C@@H]1CCCC[C@@H]1C	1334856740	IEJNGGVGYDTNES-JQWIXIFHSA-N	250.342	2.816	0	50	CFAA	
C[C@]1(O)CCN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H]3C2)C1	245907444	MGLYCSCGYJGLRC-AYDFFVQHSA-N	265.397	2.576	0	50	CFAA	
O=C(NCCN1CCCc2ccccc21)[C@H]1C[C@H]2C=C[C@@H]1C2	1565514699	DQUIEUONWGPBEC-UAGQMJEPSA-N	296.414	2.768	0	50	CFAA	
CCc1ccc2occ(C(=O)Nc3nnn(C)c3C)c2c1	408521154	JWHXGJZJIUPPCQ-UHFFFAOYSA-N	284.319	2.684	0	50	CFAA	
CN(C[C@H]1CCCO1)C(=O)CCc1ncc(C(C)(C)C)o1	274995908	SWWVWGUMBGVSND-GFCCVEGCSA-N	294.395	2.542	0	50	CFAA	
CCc1nsc(NCC2(c3ccccn3)CC2)n1	170594367	WHXYCFXHFCVEGF-UHFFFAOYSA-N	260.366	2.639	0	50	CFAA	
CC(C)c1nn(C)cc1NC(=O)N(C)Cc1nccs1	280711474	IVHPEXNKYBCYRV-UHFFFAOYSA-N	293.396	2.664	0	50	CFAA	
C[C@H](CNCc1ccc(Cl)cc1F)C[C@@H](C)O	189355689	VRVFCZNDJXJGLV-VHSXEESVSA-N	259.752	2.976	0	50	CFAA	
COc1cc(CNC(=O)c2cc3c(C)c(C)ccc3[nH]2)on1	585127730	HZKALGODDCVFHO-UHFFFAOYSA-N	299.330	2.711	0	50	CFAA	
c1onc2c1CN(C[C@@H]1CCC3(CCCC3)O1)CC2	585122534	WCSIXZMMOHNYEN-ZDUSSCGKSA-N	262.353	2.525	0	50	CFAA	
CCc1cnccc1C(=O)Nc1ccc2c[nH]nc2c1	192682912	WJJRCVYAXQJNJK-UHFFFAOYSA-N	266.304	2.773	0	50	CFAA	
CN(C)c1ncc(-c2nccn2[C@H]2C=CCC2)s1	1875243543	LLLJDNBMGKPJCS-JTQLQIEISA-N	260.366	2.964	0	50	CFAA	
Cc1ccc(OC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	389190	QUGQKCICBDXIDT-CHWSQXEVSA-N	262.305	2.791	0	50	CFAA	
O=C(/C=C/c1ccc(F)cc1)NCc1ccccn1	434049	CNAPUPUVSAZQCN-RMKNXTFCSA-N	256.280	2.550	0	50	CFAA	
CCc1c(C(=O)NC[C@H]2CCCO2)csc1C	13331170	WJSLWUVYQUTHQT-SNVBAGLBSA-N	253.367	2.528	0	50	CFAA	
CN1CCCC[C@H]1c1nc(Cc2cccc(F)c2)no1	19839347	CGITZJAXGZHNOL-ZDUSSCGKSA-N	275.327	2.956	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)Nc2cc(C)on2)cc1	6709636	QNYVRYHNCKHUJG-LLVKDONJSA-N	274.320	2.951	0	50	CFAA	
Nc1c(Br)cc(F)cc1Br	152805	VHPLZFGCNLDYQH-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	in-vitro
O=C(Nc1ccccc1)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	227071458	SBAMBSLCKMLANG-AUZPSNTRSA-N	271.316	2.538	0	50	CFAA	
CC(C)n1nccc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	328613745	UAAHWXISGILSEN-OCCSQVGLSA-N	293.411	2.645	0	50	CFAA	
O=C(CC1=CCCCC1)NC[C@H]1CCC[C@H](O)C1	122571805	DAKZLAHTTZCSCC-KBPBESRZSA-N	251.370	2.544	0	50	CFAA	
O=C(C[C@H](c1ccc(O)cc1)C1CC1)Nc1cnoc1	667770796	IMLHEEOXTGHCTH-AWEZNQCLSA-N	272.304	2.903	0	50	CFAA	
c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1	19367174	MBFDHHKTIBKZNR-UHFFFAOYSA-N	296.414	2.698	0	50	CFAA	in-vitro
CC1(C)CC(NCC(=O)OC2CCCCC2)CC(C)(C)N1	52222	QGCKHUMKXBMOOS-UHFFFAOYSA-N	296.455	2.761	0	50	CFAA	
O=C(CCc1ccccc1)NCc1nc2ccccc2[nH]1	4625297	IPHWDEFTHHDJSQ-UHFFFAOYSA-N	279.343	2.812	0	50	CFAA	
C[C@H]1CN(C2CC2)CCN1C(=O)c1ccn(C(C)(C)C)c1	2100545383	RQWXWSRVIUAYOU-ZDUSSCGKSA-N	289.423	2.552	0	50	CFAA	
COc1cc2c(cc1-c1ccccc1C(=O)N(C)C)OCO2	2100555643	ZUPUAUPPXAJTSG-UHFFFAOYSA-N	299.326	2.793	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)[C@](C)(N)C3CC3)cc2)c1C	2325795577	NSWPQDIBJMKMOW-QGZVFWFLSA-N	298.390	2.555	0	50	CFAA	
COc1cccc(CNc2ccc(F)c(C(=O)O)c2)n1	234976041	QRAVJEMLELCKGQ-UHFFFAOYSA-N	276.267	2.540	0	50	CFAA	
COc1cc(C)ccc1S(=O)(=O)N1CCCCCC1	36384	OSMYTXDDDRZWAT-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
Cc1ccccc1OCC(=O)N1CCc2ccccc21	143482	GIQYZXMBHHTJST-UHFFFAOYSA-N	267.328	2.963	0	50	CFAA	
OC[C@@H]1CCCN(Cc2ccccc2Br)C1	209118	LNUXVQUYWFPQMH-LLVKDONJSA-N	284.197	2.653	0	50	CFAA	
O=S(=O)(NC1CCCCC1)c1cccc2cccnc12	406057	XXHIQKHFTXVDSO-UHFFFAOYSA-N	290.388	2.846	0	50	CFAA	
CNS(=O)(=O)c1cc(C(C)(C)C)cc(C)c1C	517032	OZWDWQCLQNVABV-UHFFFAOYSA-N	255.383	2.509	0	50	CFAA	
Fc1ccc(-c2nnc(S)n2C[C@H]2CCCO2)cc1	2485007	NBOPEFZHTRFOMP-LLVKDONJSA-N	279.340	2.552	0	50	CFAA	
N[C@H](CC(=O)O)c1ccc(Cl)cc1Br	2582505	BPVQMXJMOFAXKP-MRVPVSSYSA-N	278.533	2.577	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2ccccc2)cc1	3098852	NSTAGDORNZLQKF-UHFFFAOYSA-N	277.345	2.886	0	50	CFAA	
CCN1C[C@H](CN(C)C[C@H](C)c2ccccc2)CC1=O	105112615	LYWFJQXOQYQPTH-GJZGRUSLSA-N	274.408	2.590	0	50	CFAA	
COc1ccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)cc1	100591254	JSCDQNGJAQOHAI-CHWSQXEVSA-N	291.734	2.717	0	50	CFAA	
O=C(O)/C=C\C(=O)NC(c1ccccc1)c1ccccc1	100992636	OVFIHTXGGYGQLT-QXMHVHEDSA-N	281.311	2.533	0	50	CFAA	
O=C(O)C[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1	100667218	GKNYYSXDGOGFJC-XBXGTLAGSA-N	291.347	2.946	0	50	CFAA	
O=C(NCCc1nc2ccccc2o1)[C@@H]1C[C@@H]2C=C[C@H]1C2	20542237	ABNHFNZKMWPNPY-FRRDWIJNSA-N	282.343	2.699	0	50	CFAA	
C[C@H](Cc1cccc(I)c1)C(=O)O	114946747	GFSIKJSVQHYPHQ-SSDOTTSWSA-N	290.100	2.554	0	50	CFAA	
CC(C)(C)OC(=O)NCCC1CCC2(CC1)OCCO2	306680150	JZRGRHAEGXNNJU-UHFFFAOYSA-N	285.384	2.835	0	50	CFAA	
Cc1nc(-c2ccc3c4c(ccc3c2)O[C@H](CN)C4)c[nH]1	67948108	IBZWXEUAGCKXDN-ZDUSSCGKSA-N	279.343	2.801	0	50	CFAA	
CNc1nc(-c2ccc(C)cc2)c(CC(=O)O)s1	21948220	OSIWBQDIBIOZCP-UHFFFAOYSA-N	262.334	2.787	0	50	CFAA	
Cc1cccc2c1[C@H](C)C[C@H]2N[C@H](C)Cn1cncn1	230126041	ISLPJLLWENTGAM-UMVBOHGHSA-N	270.380	2.813	0	50	CFAA	
OCc1ccc2c(c1)CN(Cc1ccc(Cl)o1)CCO2	215878074	PKDFXRAJRIFVGZ-UHFFFAOYSA-N	293.750	2.820	0	50	CFAA	
CCc1cc(N[C@@H]2CCCc3nccnc32)n2nccc2n1	72429429	NDRUGQPMXIFLMM-CYBMUJFWSA-N	294.362	2.571	0	50	CFAA	
Cc1c([C@H](C)NC(=O)c2ccc3c(c2)CCC3)cnn1C	31542580	PPQOYJMSQYWLBU-NSHDSACASA-N	283.375	2.708	0	50	CFAA	
CCc1cc([C@H]2CCCN2C(=O)N[C@H](C)CC)on1	35511500	RQSYQNHKZKFIKD-ZYHUDNBSSA-N	265.357	2.882	0	50	CFAA	
Cc1nc2cc(C[C@@H]3CCCS(=O)(=O)C3)ccc2o1	77406874	ZMRBEUGIRUGGON-LBPRGKRZSA-N	279.361	2.504	0	50	CFAA	
Cn1c(C(=O)N2CCNC(C)(C)C2)ccc1-c1ccccc1	175410738	NLVYMOUPDHEJRJ-UHFFFAOYSA-N	297.402	2.516	0	50	CFAA	
Cn1ncc2c(NC3CC3)nc(CCc3ccccc3)nc21	72147529	HOYVPBYGHFLKSQ-UHFFFAOYSA-N	293.374	2.723	0	50	CFAA	
Cc1ncc2c(c1-c1nnnn1Cc1ccccc1)CCC2	72447032	RCWGCQNELKFOLM-UHFFFAOYSA-N	291.358	2.581	0	50	CFAA	
O=C1C[C@H](NC2CC3(CCC3)C2)CN1c1ccccc1F	459554968	GKXNDFVSXSCWAS-LBPRGKRZSA-N	288.366	2.853	0	50	CFAA	
Cc1nc(C)c(CCNc2cccc(C(=O)O)n2)s1	263420943	PHXOKUBWJUNTDO-UHFFFAOYSA-N	277.349	2.508	0	50	CFAA	
Cc1c[nH]c([C@H](C)NC(=O)Cc2c(C)[nH]c3ccccc23)n1	223242585	ZMBUHUXJHHMLQN-LBPRGKRZSA-N	296.374	2.928	0	50	CFAA	
O=C(O)c1nnc(-c2ccc(C(F)(F)F)cc2)s1	144752035	WBNWPNMIQSKGKZ-UHFFFAOYSA-N	274.223	2.922	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(CO)(C(F)(F)F)CC1	199562956	CXJLSBIXCPFDGX-UHFFFAOYSA-N	283.290	2.558	0	50	CFAA	
CN1CCN(Cc2cc(F)ccc2C(F)(F)F)C1=O	95497291	CEUBKNHSTPOSCL-UHFFFAOYSA-N	276.233	2.712	0	50	CFAA	
CCOCCc1nc([C@H]2CCOC2)nn1C1CCCCC1	97307242	UUCDDFAUOOLQLS-ZDUSSCGKSA-N	293.411	2.866	0	50	CFAA	
Cc1cc(C)n(CCCN(C)c2cc(C3CC3)ncn2)n1	92082045	LDVRTSPEDAZKCZ-UHFFFAOYSA-N	285.395	2.694	0	50	CFAA	
Cc1cccc([C@@H](NC(=O)c2cncs2)C2CC2)n1	252491543	LNZCWRWQXOVMHT-ZDUSSCGKSA-N	273.361	2.728	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC[C@H](CO)C2)CC1	253496078	BYWAFPDHLZFJKP-LBPRGKRZSA-N	269.385	2.796	0	50	CFAA	
c1cc(OCC2CCOCC2)cc(-n2cccn2)c1	545473951	KXMOWOZHOVOVOB-UHFFFAOYSA-N	258.321	2.678	0	50	CFAA	
CC(C)O[C@@H](C)C(=O)NCc1c[nH]nc1-c1ccccc1	299801837	XZMABTNFMUUZMQ-LBPRGKRZSA-N	287.363	2.506	0	50	CFAA	
Cc1ccc([C@H](C)CCN2CCCC[C@H]2CO)o1	828710943	QFFWDZSLUXPINE-OCCSQVGLSA-N	251.370	2.928	0	50	CFAA	
O=C(N[C@@H]1CSc2ccccc21)[C@H]1CC(C2CC2)=NO1	1875293049	AQBAFJDAACLDNV-CHWSQXEVSA-N	288.372	2.505	0	50	CFAA	
C[C@H]1CCc2n[nH]cc2[C@H]1C(=O)N(C)OCc1ccccc1	879258072	SDOMZQXGYJETQQ-LRDDRELGSA-N	299.374	2.666	0	50	CFAA	
Nc1nc(CCCNC2CCCCCC2)cs1	952972640	ULVGWSTYRVBJET-UHFFFAOYSA-N	253.415	2.970	0	50	CFAA	
CO[C@H](C)c1noc(Cn2cnc(-c3ccccc3)c2)n1	1166822799	NVKBBRCRSFCEND-LLVKDONJSA-N	284.319	2.689	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NC[C@@H](C)CN(C)C	585086466	IOMDWNFMNXTMQM-LLVKDONJSA-N	263.385	2.623	0	50	CFAA	
c1cnc(NCCCSCc2ccns2)nc1	585118789	BXNSHUQWTBGPLD-UHFFFAOYSA-N	266.395	2.669	0	50	CFAA	
Cc1ccccc1OCCN(C)c1ncnc2onc(C)c12	193383797	XSBZUNCRWMUPEZ-UHFFFAOYSA-N	298.346	2.750	0	50	CFAA	
CC(C)(CNC(=O)c1cccc(O)c1)CC1CCOCC1	195556799	NLRDGIGAJSRIHC-UHFFFAOYSA-N	291.391	2.965	0	50	CFAA	
COCC1(CNCC2CCN(C(C)C)CC2)CCC1	1506420383	BLWLPWOAPLQYEX-UHFFFAOYSA-N	268.445	2.513	0	50	CFAA	
Cc1[nH]nc(C(=O)N(C)C2Cc3ccccc3C2)c1Cl	1857531585	ZWSATQUIPPFAIZ-UHFFFAOYSA-N	289.766	2.611	0	50	CFAA	
COc1cccc(/C=C2\SC(=S)N=C2O)c1O	16991209	QRTIHKBCRWQQGK-YVMONPNESA-N	267.331	2.730	0	50	CFAA	in-vitro
C1CCCC(N2CCC(N3CCOCC3)CC2)CC1	547020	OJCREYZMMHNZLK-UHFFFAOYSA-N	266.429	2.506	0	50	CFAA	
COc1nc(NCc2ccc(C)s2)ncc1F	1704306605	QCHQOIVHVJHKIY-UHFFFAOYSA-N	253.302	2.606	0	50	CFAA	
Cc1cc(C(=O)N=c2nc(C(C)(C)C)[nH]s2)ccc1F	330569733	IBKCTDLRVLOMET-UHFFFAOYSA-N	293.367	2.957	0	50	CFAA	
O=C1C[C@H](c2ccccc2)c2cc3c(cc2N1)OCCO3	1197777	VJLBBDSIGSAIQX-GFCCVEGCSA-N	281.311	2.932	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)CCc1ccc(F)c(F)c1)C2	1775979276	KEDBDNSSWVCVCR-IAQYHMDHSA-N	265.303	2.766	0	50	CFAA	
O=C(Nc1ccc2nccnc2c1)c1n[nH]c2ccccc12	19794582	BAZRLSBRBYCXPN-UHFFFAOYSA-N	289.298	2.758	0	50	CFAA	
Cc1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3	2452043	PSIDVLQBLHZTTJ-UHFFFAOYSA-N	289.404	2.715	0	50	CFAA	
Cc1ccnc(NCc2ccc(-n3ccnc3)c(F)c2)n1	301288807	SEYOJNVDVRYAMY-UHFFFAOYSA-N	283.310	2.722	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCCc2ccccc21	1002608	WESSEJFWPVPLHR-ZIAGYGMSSA-N	285.343	2.633	0	50	CFAA	
COc1ccc(N(C(=O)[C@H]2CCOC2)[C@H](C)C2CC2)cc1	124581756	KPMABDCQNNRPLD-OCCSQVGLSA-N	289.375	2.863	0	50	CFAA	
CC(C)c1csc(CNC(=O)[C@@H](C)C2CCOCC2)n1	158658705	JHOGNYWNWLKXKD-NSHDSACASA-N	296.436	2.945	0	50	CFAA	
O=C(N[C@@H]1CC12CCCCC2)c1ccc2nc(CO)[nH]c2c1	901304005	ODKDBOLGCKFYKA-CQSZACIVSA-N	299.374	2.508	0	50	CFAA	
Cc1nc2cc(-c3ncccc3C(N)=O)ccc2s1	1243935566	WZJWJVDMMJASSC-UHFFFAOYSA-N	269.329	2.766	0	50	CFAA	
Cc1ccc(Cn2cc([C@@H](O)Cc3ccccc3)nn2)o1	849143005	SVLVORRDGWQWFZ-INIZCTEOSA-N	283.331	2.504	0	50	CFAA	
C[C@@H](N[C@H]1COC[C@H]1C(=O)OC(C)(C)C)c1ccccc1	1857790318	GEWPFVRZMVMRHZ-YUELXQCFSA-N	291.391	2.694	0	50	CFAA	
COc1ccccc1CCNC(=O)NC1CCCCC1	6731573	FIYYDDKFIVDCTP-UHFFFAOYSA-N	276.380	2.870	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](C(=O)NCc2ccc(Cl)cc2)CC1	262742762	WREDALIVKIRWQY-HAQNSBGRSA-N	295.766	2.847	0	50	CFAA	
CC(C)[C@H]1CN(Cc2noc(C(C)(C)C)n2)CCCO1	328884927	YVCNRUPHXWSXAD-GFCCVEGCSA-N	281.400	2.614	0	50	CFAA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)c2sccc2N1	12375090	XXOAPCCGPMUVSD-VIFPVBQESA-N	273.313	2.951	0	50	CFAA	
Cc1sc(NC(=O)C2CCCCC2)c(C(N)=O)c1C	183602	OQIZXCBHSQFTMB-UHFFFAOYSA-N	280.393	2.983	0	50	CFAA	
O=C(Nc1ccccc1)[C@H](F)C(=O)c1ccccc1	298397	PCFIYIJLAOWEIY-CYBMUJFWSA-N	257.264	2.846	0	50	CFAA	
CC[C@H](CO)NC(=O)Nc1ccc(Cl)c(Cl)c1	408605	GEVRJSPEBQQIDR-SSDOTTSWSA-N	277.151	2.886	0	50	CFAA	
COc1ccccc1C(=O)CC(=O)Nc1ccccc1	448986	HSOBVFHPMJPPMD-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
CN1Cc2cc(-c3nccc4ncccc34)ccc2C1=O	2356165520	CLDSHYSJMGYPDD-UHFFFAOYSA-N	275.311	2.882	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ncccc2C(F)(F)F)o1	2356169545	UAQPCBSOEMOIKS-UHFFFAOYSA-N	285.225	2.958	0	50	CFAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1	100379083	SAIYFJONDMTTRN-OKILXGFUSA-N	255.317	2.922	0	50	CFAA	
CCN(CC)CCCN(C)Cc1nc2ccccc2[nH]1	20997117	QFSQTYMQWWFWEY-UHFFFAOYSA-N	274.412	2.727	0	50	CFAA	
OC[C@@H]1CCC[C@H]1N[C@H]1CCSc2ccccc21	300410908	KPQVKDYAVRSKFE-YUTCNCBUSA-N	263.406	2.974	0	50	CFAA	
CCO[P@](C)(=O)CN(C)C[P@](C)(=O)OCC	22016586	ZBEBMYYKVDEPRF-IYBDPMFKSA-N	271.234	2.722	0	50	CFAA	
C[C@H]1CN(C(=O)/C=C/c2ccccc2Cl)C[C@H](C)N1	153635685	YEXOGRIHENIDLO-BRQSLIGTSA-N	278.783	2.562	0	50	CFAA	
O=C(O)COc1ccccc1CNC1CCCCC1	62716816	FYJOKGWOIQGNRB-UHFFFAOYSA-N	263.337	2.572	0	50	CFAA	
O=C(Nc1cc(F)cc(F)c1)N1C[C@H]2CC[C@H]1C2	124505484	RJEBWRFHNXXJOH-UFBFGSQYSA-N	252.264	2.981	0	50	CFAA	
Cc1cc(NC(=O)Nc2ccc(F)cc2F)n(C)n1	147672	CZQUDXHNBLSMGY-UHFFFAOYSA-N	266.251	2.651	0	50	CFAA	
O=C(NC12CC3CC(CC(C3)C1)C2)c1n[nH]c2c1CCC2	127244415	HGHXQRHMLBKZKH-UHFFFAOYSA-N	285.391	2.597	0	50	CFAA	
COc1ccc(-c2cc(C(F)F)n3ncnc3n2)cc1	2800148	AEGYHZSBCJAIRC-UHFFFAOYSA-N	276.246	2.738	0	50	CFAA	
C[C@@H]1[C@H](C(=O)NCc2cccnc2)[C@H]1c1ccccc1	362329842	JNVVJWOCUSJWRK-MAZHCROVSA-N	266.344	2.748	0	50	CFAA	
Cc1nccc(N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)n1	71751344	BECCPJVRYHOXST-FUHWJXTLSA-N	297.402	2.605	0	50	CFAA	
COc1ccc(-c2ccc(CN3CCOCC3)cn2)cc1C	214968225	NQHIJCQGMLIZFR-UHFFFAOYSA-N	298.386	2.898	0	50	CFAA	
Cc1csc(CCNC(=O)/C=C/c2ccccc2)n1	31849198	HFTQIGBMLOZDTR-BQYQJAHWSA-N	272.373	2.824	0	50	CFAA	
Cc1ccc(CCNC(=O)CCN2CCCCCCC2)o1	218946275	QYNQBPGAOSGSPX-UHFFFAOYSA-N	292.423	2.903	0	50	CFAA	
O=C(NCc1ccccc1)c1c[nH]c2ncc(C3CC3)nc12	261508072	PLMBIJJMWSMRDN-UHFFFAOYSA-N	292.342	2.765	0	50	CFAA	
CN(C)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2F)CC1	72161464	MWRCWHYZEZDASI-GFCCVEGCSA-N	297.349	2.913	0	50	CFAA	
Fc1cccc2c(N3CCC[C@]4(CCNC4)C3)ccnc12	335602060	LQGUIUDOIDSFRU-QGZVFWFLSA-N	285.366	2.954	0	50	CFAA	
CCc1ccc(CN(C)CC[C@H](C)N2CCCC2)nc1	219741912	BKIDKRXOKYQSPE-HNNXBMFYSA-N	275.440	2.950	0	50	CFAA	
O=C(Cc1ccc2ccccc2c1)N[C@H]1C[C@@H]2OCC[C@H]12	223422988	SMRIFTQWZAKICY-IKGGRYGDSA-N	281.355	2.676	0	50	CFAA	
Cc1cc(O[C@H](C)C(=O)NC2CC2)ccc1Cl	44508719	IKFUMFNSWSHGAT-SECBINFHSA-N	253.729	2.694	0	50	CFAA	
O=C(CC(F)(F)F)N1CC[C@H](c2ccccc2)C1	194846776	WVNGREYCDWNMCN-NSHDSACASA-N	257.255	2.955	0	50	CFAA	
N[C@H]1CC[C@H](C(=O)NCCc2csc3ccccc23)C1	178429497	LMIDOZHLOQRPTQ-AAEUAGOBSA-N	288.416	2.687	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](CNc1nc(C)cnc1C)C2	91858494	YDHQNXTWHCKHFU-ZDUSSCGKSA-N	299.374	2.765	0	50	CFAA	
CCOC(=O)c1cc(F)c(Br)c(F)c1	145322213	JJVXFLXRWCNKQF-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
O=C(c1cccnc1-c1ccncc1F)N1CCCC1	97813680	KTQYXXSDJJDQIF-UHFFFAOYSA-N	271.295	2.519	0	50	CFAA	
CC(C)n1cc(NC(=O)c2ccncc2Cl)cn1	91456148	CVUXSVPEIZMRDQ-UHFFFAOYSA-N	264.716	2.765	0	50	CFAA	
C[C@@H](C1CC1)N(C)C(=O)Cc1ccc(F)cc1F	267968022	SQQFMRRLNCXXJQ-VIFPVBQESA-N	253.292	2.764	0	50	CFAA	
C[C@H]1CCN(Cc2ccc3c(c2)CCO3)C[C@H]1n1ccnc1	252802297	LBUXPBUYIHWUKQ-WMLDXEAASA-N	297.402	2.901	0	50	CFAA	
O=C(c1cncs1)N1CCC[C@H]1Cc1ccccc1	298168791	YEHSPBGUFNDFJF-ZDUSSCGKSA-N	272.373	2.990	0	50	CFAA	
O=C(CCn1cnc2ccccc21)N[C@H]1C=CCCC1	355042534	SMUNZEGFHBBULV-ZDUSSCGKSA-N	269.348	2.651	0	50	CFAA	
COc1ccnc(C(=O)N[C@@H](c2cc(C)ccn2)C2CC2)c1	534645385	NIYLYVJFWZKZNZ-MRXNPFEDSA-N	297.358	2.675	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@@H]2CCCO2)[C@H]2CCCC[C@H]21	535722723	BZBAGBQBKZFYDN-RFGFWPKPSA-N	251.370	2.593	0	50	CFAA	
Cc1nc(Cl)ccc1NC(=O)NCCCc1ncc[nH]1	299784954	ILIBQWZKWGZAID-UHFFFAOYSA-N	293.758	2.521	0	50	CFAA	
O=C(NCC[C@H]1CCCOC1)Nc1ccc(F)cc1F	299764376	VDMVHURRQAJBSU-SNVBAGLBSA-N	284.306	2.903	0	50	CFAA	
CSCC(=O)Nc1ccc(OC[C@@H]2CCCCO2)cc1	824881604	SAOBLNCXUCHFEQ-AWEZNQCLSA-N	295.404	2.936	0	50	CFAA	
CCc1ccc(CN2CCC(Cn3ccnc3)CC2)o1	670469149	VDCCBAZVSZBGEC-UHFFFAOYSA-N	273.380	2.951	0	50	CFAA	
O=C(CCc1cccc(O)c1)N[C@H]1CCc2ccc(O)cc21	1548729926	ZSGDVNRDOKSAAK-KRWDZBQOSA-N	297.354	2.834	0	50	CFAA	
O[C@@H](CN1CCCN2CCC[C@H]2C1)c1ccc(Cl)cc1	241588397	PCVVMXQGOFVSSV-HOTGVXAUSA-N	294.826	2.544	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)CCCN3)o1	132688049	ZIJSDBXZZIYYDS-UHFFFAOYSA-N	271.320	2.902	0	50	CFAA	
CC[C@H](Sc1ccccc1)C(=O)Nc1n[nH]cc1OC	888099836	URFPLFFGVSHATA-LBPRGKRZSA-N	291.376	2.928	0	50	CFAA	
C=CC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCOC1	1346091376	WAFAHXRQHUBKKZ-SNVBAGLBSA-N	281.739	2.880	0	50	CFAA	
CN(C)[S@@](C)(=O)=Nc1nc(C(C)(C)C)cs1	1775990666	DIZBCFKTDSVYMF-INIZCTEOSA-N	261.416	2.647	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)Nc1cc2c(Cl)n[nH]c2cc1F	1775991481	FFXODHPEOWAPRP-PHDIDXHHSA-N	267.691	2.950	0	50	CFAA	
CCc1ccc(CN(C)CCN2C[C@@H]3CC[C@H]2C3)nc1	1565527669	UQGPLWLEHFRRKP-WBVHZDCISA-N	273.424	2.560	0	50	CFAA	
COc1ccc([C@H](CCO)NC(=O)OC(C)(C)C)cc1	90729250	KIILCIAJJCYALF-ZDUSSCGKSA-N	281.352	2.643	0	50	CFAA	in-vitro
Cc1ccc(CC(=O)N(C)Cc2cnc(C(C)C)nc2)o1	548845065	QQIQCGBEHPFSRC-UHFFFAOYSA-N	287.363	2.703	0	50	CFAA	
CC[C@H](C)[C@H](C(=O)OCc1ncnn1C)c1ccccc1	170594652	NPGQQQALVNXHQU-WFASDCNBSA-N	287.363	2.688	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1cccc(F)c1)c1cc(C2CC2)[nH]n1	170596083	BTEDLNVFVILHIR-GXTWGEPZSA-N	285.322	2.712	0	50	CFAA	
CC[C@H](CNC(=O)NC[C@H]1CC[C@H](O)C1)c1ccccc1	189786838	ZNXZATOBBJYZRB-LZWOXQAQSA-N	290.407	2.640	0	50	CFAA	
COc1ccccc1CC(=O)N1CCSCC[C@H]1C	189955827	DNPDHHWQQIGXGK-GFCCVEGCSA-N	279.405	2.592	0	50	CFAA	
O=C(Cc1cccc(C2CC2)c1)NCc1ccccc1CO	556814169	DLPIARIZJPWTJI-UHFFFAOYSA-N	295.382	2.915	0	50	CFAA	
CCCCCOCC(=O)Nc1cccc(C2OCCO2)c1	585125830	GZWYOWNXELQFIY-UHFFFAOYSA-N	293.363	2.877	0	50	CFAA	
Cl/C=C(\Cl)CN1CC[C@H](n2cc(C3CC3)nn2)C1	585133625	NSLXCVQAPIADIX-VQNWOSHQSA-N	287.194	2.721	0	50	CFAA	
O=C(NCc1cccc2c1OCO2)c1ccccc1Cl	194592145	BFJDIJKKJGFFLN-UHFFFAOYSA-N	289.718	2.999	0	50	CFAA	
CO[C@H](CS(=O)(=O)c1ccc(C)cc1)C1CCC1	657228211	OIFJUCVYZAZNHL-CQSZACIVSA-N	268.378	2.584	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)[C@@H](C)N1CCCCC1	1529184740	GMIPNFQVSBLRQH-CQSZACIVSA-N	292.427	2.805	0	50	CFAA	
COC1(c2noc(-c3ccc(F)c(O)c3)n2)CCCC1	1775991531	GOPZNLCZLACGBR-UHFFFAOYSA-N	278.283	2.997	0	50	CFAA	
Cc1ccc2c(C(=O)N3CCc4sccc4C3)cnn2c1	1772708718	BIQXJVKTAAKGHJ-UHFFFAOYSA-N	297.383	2.903	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc(NC(C)=O)cc1	13327137	OYXAOGOEAYJRKD-UHFFFAOYSA-N	287.319	2.756	0	50	CFAA	
CCCN(CCC)C(=O)C1CCN(C(=O)C(C)(C)C)CC1	16652066	XSKUKTJTIUSGNB-UHFFFAOYSA-N	296.455	2.920	0	50	CFAA	
COc1cccc(OC[C@@H](O)CN(C)C2CCCCC2)c1	5674906	PSKNANIPKWZEDL-HNNXBMFYSA-N	293.407	2.699	0	50	CFAA	
Cc1c[nH]c(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)n1	1857705590	NNVNPVYWYOXBDU-LSDHHAIUSA-N	299.422	2.846	0	50	CFAA	
CN(CCc1ccccn1)C(=O)[C@H]1CC[C@@H]2CCC[C@@H]21	1857732496	SYFBIDZKOYAJPF-BPUTZDHNSA-N	272.392	2.909	0	50	CFAA	
Cc1cccc(-c2nccn2[C@@H]2CC23CCN(C)CC3)n1	1857738250	YVWRIDRHZPITPF-OAHLLOKOSA-N	282.391	2.910	0	50	CFAA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCC1=CCCCC1	100614650	MFNHOXMUXZEVAG-XQLPTFJDSA-N	289.375	2.516	0	50	CFAA	
c1cnc(-c2ccnc(NCC3(C4CC4)CCC3)n2)cn1	333549510	MHZSWZLKMAFDFN-UHFFFAOYSA-N	281.363	2.926	0	50	CFAA	
CN(CCNC(=O)Nc1ccccc1)c1ccccc1	1741006	XAZIRHLCICEWJX-UHFFFAOYSA-N	269.348	2.945	0	50	CFAA	
COC(=O)c1ccc(CSc2nnc(C3CC3)[nH]2)s1	159050207	AKCOJBHXIGMVNZ-UHFFFAOYSA-N	295.389	2.823	0	50	CFAA	
COc1ccccc1CN1CCN(CC2CCC2)CC1	173640579	OFJQXQYIJTXHFV-UHFFFAOYSA-N	274.408	2.613	0	50	CFAA	
C[C@@H](Cc1ccsc1)N(C)C(=O)c1cc(C(=O)O)co1	183813240	YRJJROZOHQVZNW-VIFPVBQESA-N	293.344	2.743	0	50	CFAA	
O=C(O)[C@H](Cc1ccccc1)Nc1nnc(C(F)F)s1	263487507	HTSXEAPKJCAFBO-QMMMGPOBSA-N	299.302	2.584	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)Nc1ccc(F)c(F)c1	483449	ZAKLVJFNOQQXCG-UHFFFAOYSA-N	271.654	2.604	0	50	CFAA	
COc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1	30181	QSPWHYKWXYTIIG-UHFFFAOYSA-N	271.272	2.676	0	50	CFAA	biogenic,in-vitro
CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	47421	UNVNRAVERNELKZ-GQGLESIBSA-N	289.334	2.508	0	50	CFAA	
COc1ccccc1[C@]1(CCN)CCOC(C)(C)C1	244177	XVIFVXYPSCNQJH-MRXNPFEDSA-N	263.381	2.871	0	50	CFAA	biogenic
Cc1ccc(Cc2c(C)nc3c(C(=O)O)cnn3c2C)cc1	260654	OMSILRKQITZRJJ-UHFFFAOYSA-N	295.342	2.944	0	50	CFAA	
Cc1ccc(O)c(NC(=O)COc2ccc(F)cc2)c1	470702	WSANPOYMMUQEGR-UHFFFAOYSA-N	275.279	2.857	0	50	CFAA	
CCOc1ccc(CNc2nc3nc(C)cc(C)n3n2)cc1	528810	JCRMLFWCIWZNMC-UHFFFAOYSA-N	297.362	2.752	0	50	CFAA	
CC(=O)Nc1nnc(-c2cccc(Br)c2)s1	618131	AQDPPTWSGQQVDX-UHFFFAOYSA-N	298.165	2.926	0	50	CFAA	
Cn1c(S)nnc1COc1cccc(C(F)(F)F)c1	2526671	JAZIJYVOLZZRKK-UHFFFAOYSA-N	289.282	2.702	0	50	CFAA	
C=CC(=O)OCCOCCOC[C@@H](CC)CCCC	4975614	XNMJQRPYVCIXGZ-AWEZNQCLSA-N	272.385	2.965	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	6746168	QSTSWQJZHSFWNM-CHWSQXEVSA-N	277.364	2.723	0	50	CFAA	
CCC1(c2noc(-c3ccn(C)c(=O)c3)n2)CCCC1	225555413	KWZDPIJZAOXHOH-UHFFFAOYSA-N	273.336	2.657	0	50	CFAA	
O=C(CN1CCCCCC1)NCc1ccccc1Cl	66213187	HFPLOOYIVMOTMC-UHFFFAOYSA-N	280.799	2.832	0	50	CFAA	
CCOC(=O)c1cnc(N(CC)CC)c(Cl)c1	115440912	MGDHCPLVFJNUKN-UHFFFAOYSA-N	256.733	2.758	0	50	CFAA	
CCc1cccc(CN2CCN(C[C@H](C)O)[C@@H](CC)C2)c1	346223692	LMTAVYPMAJFRNY-YJBOKZPZSA-N	290.451	2.526	0	50	CFAA	
Cc1ccc(CN(CCN(C)C)Cc2nc[nH]c2C)s1	63855509	LGELUDYZGHWHEH-UHFFFAOYSA-N	292.452	2.652	0	50	CFAA	
Cc1nc(CN(C)C(=O)c2ccc3c(c2)CCO3)cs1	20918020	XZWWXNBBLADLSD-UHFFFAOYSA-N	288.372	2.659	0	50	CFAA	
O=C(O)c1cc(-c2ncccc2C(=O)O)ccc1Cl	65348857	BLSRMVIUXHWHCS-UHFFFAOYSA-N	277.663	2.798	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1c(O)cccc1O	67673252	LRTZWPPITHUNTB-NSHDSACASA-N	261.321	2.669	0	50	CFAA	
COC(=O)[C@@H](c1cccnc1)N1CC[C@@H](CC(C)C)C1	229968601	GFJVMKGFQXSCRD-DZGCQCFKSA-N	276.380	2.664	0	50	CFAA	
Cc1cc(C)n2ncc(CN(C)Cc3ccncc3C)c2n1	67946971	ZEPUFJXBQWANJZ-UHFFFAOYSA-N	295.390	2.682	0	50	CFAA	
Cc1nc(C(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)cs1	65461687	QHLDNEYODLFIFG-UHFFFAOYSA-N	292.408	2.744	0	50	CFAA	
CCN(Cc1ccc2[nH]ccc2c1)Cc1cnn(C)c1	252495513	ORXGKDOXVKSDRF-UHFFFAOYSA-N	268.364	2.924	0	50	CFAA	
C[C@H](CNC(=O)N[C@@H]1CCCC[C@H]1CO)c1cccs1	252680095	VWTQOZCZCRTNET-FRRDWIJNSA-N	296.436	2.702	0	50	CFAA	
CCONC(=O)N[C@@H](c1cccc(F)c1F)C(F)(F)F	156046380	BRGAEUWJKDTOGX-VIFPVBQESA-N	298.211	2.819	0	50	CFAA	
OC1CC(c2cc(NCCc3ccc(F)cc3)ncn2)C1	219191876	BHTOJRAGDILDKC-UHFFFAOYSA-N	287.338	2.509	0	50	CFAA	
CC1CCC(OC2CCN([C@H](C)C(=O)O)CC2)CC1	262280849	VQVTWYKSDPKCQK-OTTFEQOBSA-N	269.385	2.519	0	50	CFAA	
CO[C@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCCCC[C@H]1OC	240626725	HIXRXMUDIFTBGX-XQLPTFJDSA-N	298.427	2.591	0	50	CFAA	
O=C(NC1CC1)c1csc(NCc2ccccc2)n1	44900667	MVUYQOUNPYSEPU-UHFFFAOYSA-N	273.361	2.647	0	50	CFAA	
O=C(NCCCc1ccncc1)c1cccc(F)c1F	220706291	HJMUKQCQZIVAHZ-UHFFFAOYSA-N	276.286	2.722	0	50	CFAA	
Cc1ocnc1C(=O)Nc1ccc2scnc2c1	195382831	LDHZTXWJFPRAGT-UHFFFAOYSA-N	259.290	2.845	0	50	CFAA	
Cc1cccc(C)c1OC1CN(C(=O)c2ccncc2)C1	82109425	IOWQHMMQLIQUBJ-UHFFFAOYSA-N	282.343	2.602	0	50	CFAA	
CC(=O)O[C@H]1[C@H]2CCC[C@H]1[C@H](N1CCCC1)CC2	239338734	LCESFZPIVFLOLG-XQLPTFJDSA-N	251.370	2.593	0	50	CFAA	
FC(F)(F)c1nc(NC2CCCC2)c2[nH]cnc2n1	143754344	TUQHFXGEJFKJCR-UHFFFAOYSA-N	271.246	2.726	0	50	CFAA	
Cc1nc(CNC(=O)CC[C@@H]2CCCCN2C)sc1C	95384188	AXYHRWYJWTYNOC-ZDUSSCGKSA-N	295.452	2.641	0	50	CFAA	
CCc1cc(C(=O)NCCCCc2ccccc2)cc(=O)[nH]1	97137075	RAYGPQVSINHIAQ-UHFFFAOYSA-N	298.386	2.690	0	50	CFAA	
CSCCCNC(=O)Nc1cc(C(F)(F)F)ccn1	181896512	GVHLWLUQUSODIU-UHFFFAOYSA-N	293.314	2.975	0	50	CFAA	
CC(C)(C)[C@@H]1CCCN(C(=O)c2cncnc2)CC1	273936673	LCTUKQLBFWEGND-CYBMUJFWSA-N	261.369	2.765	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCN2C(=O)C2CC=CC2)C1	374165125	XYTCIQBLQZQLFZ-OJLVUWQFSA-N	277.408	2.741	0	50	CFAA	
COC(=O)[C@@H]1CCC[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1	725239535	URTNIPUBABBBRY-WBMJQRKESA-N	297.395	2.977	0	50	CFAA	
Cc1ccc(CNC(=O)CN2CCCCCC2)cc1C	827832318	ZIFICVNGDMCQNO-UHFFFAOYSA-N	274.408	2.796	0	50	CFAA	
O=S1(=O)CC[C@@H](CCN(CC2CC2)C2CCCCC2)C1	677680827	BRSWYDRXSSGIDS-OAHLLOKOSA-N	299.480	2.856	0	50	CFAA	
Cc1nncn1CCN(C)C[C@@]1(c2ccccc2)CC1(C)C	670443607	ZMONLTJTTAMZII-GOSISDBHSA-N	298.434	2.886	0	50	CFAA	
Cc1cc(CNC(=O)N2C[C@@H]3C4CCC(CC4)[C@H]3C2)on1	1552406649	MMGOHQICSCIFEK-BBNOBNGHSA-N	289.379	2.561	0	50	CFAA	
C=CS(=O)(=O)CCC(=O)Nc1c(C)csc1Cl	952879390	HNCKCYNQJUMOHR-UHFFFAOYSA-N	293.797	2.597	0	50	CFAA	
COc1cc(NC(=O)c2ccccc2C(C)=O)ccc1O	798099525	CULQXVNKATWYOE-UHFFFAOYSA-N	285.299	2.856	0	50	CFAA	
CC(C)(C)OC(=O)n1nc(Br)c2cccnc21	72193762	UXDVHLTUWUHLQE-UHFFFAOYSA-N	298.140	2.977	0	50	CFAA	in-vitro
CC[C@@H](C)N1CCN(Cc2cccc(OC)c2)CC1	19499941	YQZVAOGNUPXXQN-CQSZACIVSA-N	262.397	2.611	0	50	CFAA	
CCc1ccc(F)cc1C(=O)N1CCCC[C@H]1CC(=O)O	630158563	SKLYTSARJBFUPJ-ZDUSSCGKSA-N	293.338	2.858	0	50	CFAA	
Cc1nc2ncnn2c(N[C@H]2CCc3c(O)cccc32)c1C	170022684	HAWLCTXSBKLMBS-ZDUSSCGKSA-N	295.346	2.546	0	50	CFAA	
Fc1cc(CNc2nnc([C@H]3CCCO3)o2)cc(F)c1F	170592359	FLMDHIDAWMBQAL-SNVBAGLBSA-N	299.252	2.951	0	50	CFAA	
Cc1cc(C)n(Cc2ccc(S(=O)(=O)C(C)C)cc2)n1	170593718	VNZOGFXIDMDOHK-UHFFFAOYSA-N	292.404	2.730	0	50	CFAA	
CCN1C[C@H](C(=O)N2CCC[C@@H](C(C)(C)C)CC2)CC1=O	170629051	ZFMBPWVHCPMGTM-ZIAGYGMSSA-N	294.439	2.530	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@@](C)(CO)Cc1ccccc1	170611425	UQFVPXCNJWXVBK-KRWDZBQOSA-N	287.359	2.559	0	50	CFAA	
C[C@H](c1ccccn1)N(C)C(=O)NC1Cc2ccccc2C1	186706808	PYGSIFPTCRQEAH-CYBMUJFWSA-N	295.386	2.951	0	50	CFAA	
CN(CC1(O)CCCCCC1)C(=O)c1cc(C2CC2)on1	186928845	BBZAWNGNGXGART-UHFFFAOYSA-N	292.379	2.709	0	50	CFAA	
CCC(CC)n1nc(C(=O)N(C)Cc2cn[nH]c2)cc1C	678995915	YHCZOICUIYYHIT-UHFFFAOYSA-N	289.383	2.548	0	50	CFAA	
Cc1ccc2sc(CNC(=O)OCCF)nc2c1	585135157	ARWHEQCDYQHVNP-UHFFFAOYSA-N	268.313	2.800	0	50	CFAA	
O=C(NCc1ccc(Oc2ccccc2)nc1)[C@H]1CCOC1	195411026	IUSBVPXVZJEMPN-AWEZNQCLSA-N	298.342	2.527	0	50	CFAA	
Cc1cccnc1CN(C)C(=O)c1ccc(C(C)C)nc1O	1506421038	NDLSWWNCRMIRLE-UHFFFAOYSA-N	299.374	2.886	0	50	CFAA	
CCc1nc(N)sc1C(=O)N1C[C@H]2CC(C)=CC[C@H]2C1	216574595	XLNWOWXBWLMWOV-WDEREUQCSA-N	291.420	2.716	0	50	CFAA	
Cc1cc(C(=O)N(C)c2cnn(C)c2)ccc1Cl	131322239	NUXBXKXKZFYMMS-UHFFFAOYSA-N	263.728	2.659	0	50	CFAA	
CC(F)(F)C(C)(C)CNC(=O)[C@@]12CCCC[C@@H]1NCC2	1615545648	HDFZAXUCEZLVCH-XHDPSFHLSA-N	288.382	2.706	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]1CSc1ncco1	1616034626	KRLJTPCRAFUMDO-SECBINFHSA-N	270.354	2.776	0	50	CFAA	
Cc1nnc([C@H](C)NC2CCC(C)(N3CCC3)CC2)s1	1616037513	JYUDZGASWOXHOQ-ZOODHJKOSA-N	294.468	2.904	0	50	CFAA	
CSCCC(=O)N1CCO[C@@H](CC2CCCCC2)C1	12836240	YGCPOWLAGHCCKK-AWEZNQCLSA-N	285.453	2.937	0	50	CFAA	
COc1ccc(N2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C2=O)cc1	18247583	RGVZPSBVSIHNDS-HUUCEWRRSA-N	285.343	2.931	0	50	CFAA	
COCCN(C)Cc1ccc(Cn2nc(C)cc2C)cc1	19732005	NJDZHPQSVWKKKF-UHFFFAOYSA-N	287.407	2.626	0	50	CFAA	
COc1ccc(CNC(=O)Cc2cccc(C)c2)cc1OC	6742595	NYCCPGWYNSXROK-UHFFFAOYSA-N	299.370	2.871	0	50	CFAA	
CC(C)NC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1	4697045	YUFLGYVPWUZJGY-RVDMUPIBSA-N	298.342	2.575	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)CCc1ccsc1	1857682075	MYOCMTMNMDMZHL-LZWOXQAQSA-N	293.432	2.833	0	50	CFAA	
Cc1nc(N(C)C[C@@H]2Cc3ccccc3O2)c2[nH]ccc2n1	1857686879	GHIRSSXRGCUWKR-ZDUSSCGKSA-N	294.358	2.706	0	50	CFAA	
COC1(CNC(=O)N[C@@H]2CCCc3sccc32)CCC1	130617224	ZZQXBDMGHBEKPK-GFCCVEGCSA-N	294.420	2.994	0	50	CFAA	
CCOC(=O)N1CCC(NCc2cccc(F)c2)CC1	217621	DFOKAPYVHJZAAN-UHFFFAOYSA-N	280.343	2.536	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)ccc1C(=O)O	120406991	FJHOGEPUFKGPRZ-CABCVRRESA-N	296.326	2.830	0	50	CFAA	
O=C(NC1CCCC1)c1cc(F)c(F)c(F)c1F	16622360	XWYMNDIKOVLUFG-UHFFFAOYSA-N	261.218	2.915	0	50	CFAA	
COc1cccc([C@@H](C)NS(=O)(=O)c2ccccc2)c1	6699353	JQUSOTMSGLJMFY-GFCCVEGCSA-N	291.372	2.735	0	50	CFAA	
COC(=O)c1cccc(NC(=O)NC2CCCCC2)c1	6726161	IPIZXYMNUXIBCN-UHFFFAOYSA-N	276.336	2.927	0	50	CFAA	
CSCc1ccc(C(=O)N2CCCC[C@H]2CN)cc1	237384903	LLDPZNNMCWFVLO-AWEZNQCLSA-N	278.421	2.503	0	50	CFAA	
C[C@@H](c1nccs1)N(C)Cc1nc(-c2ccco2)no1	65405968	HUCQSBYSGOJZSR-VIFPVBQESA-N	290.348	2.979	0	50	CFAA	
CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C	209173328	AULQPQMOKYESIY-GHMZBOCLSA-N	271.357	2.633	0	50	CFAA	
Cc1cc(C)n2nc(SCC(=O)c3ccccc3)nc2n1	109461	CCRYNNMZFOQZTJ-UHFFFAOYSA-N	298.371	2.716	0	50	CFAA	
C[C@H](F)c1ccc(C(=O)N[C@@H](C)c2cc[nH]n2)cc1	2325790120	OUKRSULYNQOVMM-UWVGGRQHSA-N	261.300	2.931	0	50	CFAA	
CC1(C)CN(Cc2ccc(C3CCC3)cn2)C[C@H]1C(=O)O	2325791854	DCKZBFNRFQQYEE-HNNXBMFYSA-N	288.391	2.892	0	50	CFAA	
COc1ccccc1-n1cc(-c2ccc(Cl)cn2)nn1	2325818240	UJLMULASPFFDHD-UHFFFAOYSA-N	286.722	2.991	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Br)cc2)C[C@H](C)O1	29631	CXDKMPZHGSWYOF-UWVGGRQHSA-N	298.180	2.699	0	50	CFAA	
Cc1cc(C)n(-c2c(F)c(F)c(CO)c(F)c2F)n1	242556	YIIVZXRADXADDE-UHFFFAOYSA-N	274.217	2.538	0	50	CFAA	
COC(=O)c1ccc(COc2ccc(C(C)=O)cc2)o1	2534321	WURFTDFWSLUELC-UHFFFAOYSA-N	274.272	2.848	0	50	CFAA	
CC(C)(C)OC(=O)n1nc(C(=O)O)c2cc(F)ccc21	2513842	OMQIWLDKTZMYOS-UHFFFAOYSA-N	280.255	2.657	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CCCN(Cc2ccccc2Cl)C1	3749311	FDSWYRVKZKNXJE-LLVKDONJSA-N	253.729	2.637	0	50	CFAA	
Cc1c(NC(=O)Cc2cccs2)cccc1C(=O)O	4520031	NCGCHYUUBZIOPS-UHFFFAOYSA-N	275.329	2.936	0	50	CFAA	
C[C@]1(CNC(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)CCCS1	225315695	KOGCJGVOIANMBE-GUIRCDHDSA-N	298.452	2.529	0	50	CFAA	
CSC[C@@H](C)C(=O)N1CCC(OC2CCC2)CC1	416262917	ZVVPWNNTJAAMGX-LLVKDONJSA-N	271.426	2.546	0	50	CFAA	
COc1ccccc1OCCNC(=O)NC1CCCCC1	9876065	CZYISBCFNIHUML-UHFFFAOYSA-N	292.379	2.706	0	50	CFAA	
CNC(=O)C[C@H](C)N(C)Cc1ccc(C(F)(F)F)cc1	65430688	LYYWKHCCXZUXCH-JTQLQIEISA-N	288.313	2.662	0	50	CFAA	
CN(Cc1cccn1-c1nccs1)C[C@H]1CCCCO1	65496214	KRNYZATUBJQHKX-CQSZACIVSA-N	291.420	2.935	0	50	CFAA	
COc1ccc2c(c1)C[C@@H](NCCNc1cccnc1)CC2	67880051	ZFGWKXLKKHYKTE-INIZCTEOSA-N	297.402	2.649	0	50	CFAA	
COC(C)(C)C(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1	67946275	UFIIIIITBBDEEH-CYBMUJFWSA-N	297.782	2.665	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@@H](C)O)C1)c1cccc(F)c1	229968263	ZWXROLOYOFKSTJ-MVHRNJCLSA-N	291.366	2.848	0	50	CFAA	
CC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C	1396524	VPUNNNSJIMLUJZ-UHFFFAOYSA-N	285.299	2.712	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)c1sccc1Cl	219282823	AWCJCGIXFYGPJB-MRVPVSSYSA-N	259.758	2.558	0	50	CFAA	
c1ccc(-c2cnc(CN3CC[C@@]4(CCOC4)C3)o2)cc1	153574805	SZYXUDXOPHJKAG-QGZVFWFLSA-N	284.359	2.954	0	50	CFAA	
C[C@@H]1CN(CCCCC(F)(F)F)C[C@]2(CCO[C@@H]2C)O1	363996867	SRSXGKWEULPNAA-UPJWGTAASA-N	295.345	2.987	0	50	CFAA	
C[C@@H](c1nccs1)N(C)Cc1ccc(N(C)C)nc1	216505098	VXGNYOPSHWOBPK-NSHDSACASA-N	276.409	2.797	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@@](C)(N)C2CC2)C1	237579979	NOQLSNKRQQMYNW-LBTNJELSSA-N	286.419	2.827	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](CSc2cnn[nH]2)C1	156016002	GVLGBBWVQRCGIM-JTQLQIEISA-N	298.412	2.544	0	50	CFAA	
CS[C@H](C)CCN1CCN(c2ncccc2C)CC1	72140457	FQMFHFAHKFUWDD-CQSZACIVSA-N	279.453	2.654	0	50	CFAA	
O=C(c1ccc(-c2c[nH]c3ccccc23)o1)N1CCOCC1	32561828	CZUXJDIRHBJYLS-UHFFFAOYSA-N	296.326	2.900	0	50	CFAA	
CC[C@@H](Nc1nc(C)nc2c1cnn2C)c1nccs1	72120658	LILJLBLJRZLDAS-SNVBAGLBSA-N	288.380	2.691	0	50	CFAA	
CC(=O)Nc1ccc(Cc2nc(-c3ccco3)no2)cc1	340663148	RXYBDVGUORGIRZ-UHFFFAOYSA-N	283.287	2.879	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)c2cc(Cl)sc2Cl)C1	178988181	AHFFFVKJJYUTJK-ZETCQYMHSA-N	293.219	2.736	0	50	CFAA	
COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1OC	225268309	CRCRHMZNNXWDFZ-GVXVVHGQSA-N	275.348	2.622	0	50	CFAA	
CC1=C(c2ccccc2)[C@H]1C(=O)NC1(C(=O)O)CCCC1	426602358	FPNPHWXJWVTCLO-AWEZNQCLSA-N	285.343	2.604	0	50	CFAA	
Cc1c(CNC(=O)N2CCCC[C@@H]2CC(C)C)cnn1C	179332801	APPBAGAPFIYJAP-OAHLLOKOSA-N	292.427	2.839	0	50	CFAA	
CCN(C(=O)NCCc1cccc(F)c1)C1CCOCC1	426485493	FSEOIAAJBNRTDA-UHFFFAOYSA-N	294.370	2.579	0	50	CFAA	
COc1ccc(C)cc1-c1nc([C@H]2CCOC2)no1	96164225	YTDYGAHGSIBFTK-JTQLQIEISA-N	260.293	2.558	0	50	CFAA	
CNc1ccccc1C(=O)NC[C@@H]1CCCO[C@@H]1C(C)C	293663795	HVEOIMNULFPQLF-XJKSGUPXSA-N	290.407	2.909	0	50	CFAA	
CSc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1	96149898	AQSVSLQPJJCBCZ-SNVBAGLBSA-N	262.334	2.962	0	50	CFAA	
CCC[C@@H]1COCCN1C(=O)Nc1ccc(F)c(OC)c1	97805506	IVHRIAXTHUYUQG-GFCCVEGCSA-N	296.342	2.867	0	50	CFAA	
CCN(Cc1nc(C)no1)C(=O)Nc1ccc(F)c(C)c1	97654091	NDDRGNZXWSACLJ-UHFFFAOYSA-N	292.314	2.880	0	50	CFAA	
O=C(O)[C@H]1CCN(C(=O)c2cc3cccc(Cl)c3o2)C1	299742778	KFQPSCMWVLBJSN-VIFPVBQESA-N	293.706	2.633	0	50	CFAA	
CCN(C(=O)[C@H](C)OC)c1ccc(Cl)cc1F	252499361	RZGYMEWPKXCPON-QMMMGPOBSA-N	259.708	2.867	0	50	CFAA	
CN(C)Cc1ccc(-c2cc(CC(=O)O)ccc2O)cc1	534577763	HVDYONXAEKDBCA-UHFFFAOYSA-N	285.343	2.748	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)C2(c3ccccc3F)CC2)[nH]1	534653735	FVTKPBXFXZWRRT-LLVKDONJSA-N	287.338	2.766	0	50	CFAA	
CCc1ccc(CN(C)C(=O)NC[C@H](CC)OC)cc1	534581150	LTYHVFPVJSAHNR-HNNXBMFYSA-N	278.396	2.815	0	50	CFAA	
CCn1nc(C)c(-c2n[nH]c(COc3ccccc3)n2)c1C	823593457	VOIYMDGYQGYNMQ-UHFFFAOYSA-N	297.362	2.884	0	50	CFAA	
CC[C@H](O)Cn1nc(CC(C)C)nc1-c1occc1C	822619954	SEFMGDKUDOVVQT-LBPRGKRZSA-N	277.368	2.816	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccnc1SC	670437313	WLZBAVUVIBVLGG-GDNZZTSVSA-N	292.404	2.586	0	50	CFAA	
Cc1noc(C)c1Cc1ncnn1C1CCCCC1	670471882	JYHMBPQASAURHI-UHFFFAOYSA-N	260.341	2.979	0	50	CFAA	
Fc1c[nH]cc(Cl)c1=NCc1noc2c1CCCC2	1875287237	ZXZMOLMQAYKELS-UHFFFAOYSA-N	281.718	2.775	0	50	CFAA	
C1CC[C@@H](CNc2nnc(C3CCCC3)o2)OC1	1332408939	KYCABQCIZRIDKS-NSHDSACASA-N	251.330	2.708	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccco1	16020868	BYSJWCTUSDAOAZ-JTQLQIEISA-N	263.268	2.502	0	50	CFAA	
CCCN1CCC(N(C)C[C@@H](O)c2ccccc2)CC1	214842	XCWDJFZIQMPNKJ-QGZVFWFLSA-N	276.424	2.526	0	50	CFAA	
CCS(=O)(=O)c1ccccc1NCc1cncc(C)c1	170604522	ACSGWXGSYUOFNR-UHFFFAOYSA-N	290.388	2.796	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(C(C)C)C1	620222	CNWRFQGUHYMQFR-NSHDSACASA-N	294.782	2.844	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)c1ccc3nccnc3c1)C2	1772817402	CZXDWSONPQXDGJ-BLLLJJGKSA-N	267.332	2.502	0	50	CFAA	
CC1(C2CCN(c3ncc(Br)cn3)CC2)N=N1	1775999526	SVEAXGXSXPPYTJ-UHFFFAOYSA-N	296.172	2.638	0	50	CFAA	
COc1ccc(/C=C/C(=O)N=c2[nH]c3ccccc3[nH]2)cc1	13285161	KJLLFDIDFCZMLN-DHZHZOJOSA-N	293.326	2.645	0	50	CFAA	
Cc1ccccc1C(=O)NCCOc1ccccc1	16009529	YEJOOQGIZFBFJA-UHFFFAOYSA-N	255.317	2.804	0	50	CFAA	
CN1CCN(Cc2c(Cl)cccc2Cl)CC1	19633647	FSFRTXIUZMRYPL-UHFFFAOYSA-N	259.180	2.741	0	50	CFAA	
CC[C@H](Oc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1	6745406	PQUMEKWFLCWKLF-KGLIPLIRSA-N	297.782	2.793	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2ccco2)cc1Cl	2884524	ZNXKZYJCPYZGNN-UHFFFAOYSA-N	292.722	2.610	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N(C[C@@H](C)C(=O)O)C2CC2)c1	237603649	PVRMGJYJQMCTIY-CYBMUJFWSA-N	289.375	2.558	0	50	CFAA	
Cc1cc(C)cc([C@H](C)NC(=O)Nc2cccnn2)c1	151932951	XSHGGNOJJKTHRZ-LBPRGKRZSA-N	270.336	2.976	0	50	CFAA	
c1ccc2c(c1)CC(N1CCC(C3CCNCC3)CC1)C2	1246796264	PFFXYRGYWWFNDC-UHFFFAOYSA-N	284.447	2.865	0	50	CFAA	
CC(C)N(CCO)Cc1nc(-c2ccc(Cl)cc2)no1	12589881	DPAUSCHVIBYHCE-UHFFFAOYSA-N	295.770	2.593	0	50	CFAA	
Cc1occc1CN(C)Cc1ccccc1CC(=O)O	167707604	VGHCOOSQYMKHAM-UHFFFAOYSA-N	273.332	2.847	0	50	CFAA	
O=C(O)[C@]1(c2ccc(Br)cc2)CCCO1	143930094	JNOISBQDTDCMRP-LLVKDONJSA-N	271.110	2.539	0	50	CFAA	
CN(C[C@H]1CC=CCC1)C(=O)c1ccc(C(=O)O)cc1	402567708	YRDMRFKAWYOQDY-LBPRGKRZSA-N	273.332	2.813	0	50	CFAA	
O=C(O)CCN(CC1CC1)C(=O)C1CCC(F)(F)CC1	683304628	PEKIQZOILLGEEL-UHFFFAOYSA-N	289.322	2.525	0	50	CFAA	
CSCc1ccc(C(=O)NCc2cc(C3CC3)n[nH]2)o1	584894788	VVVKHXXXVZNDBO-UHFFFAOYSA-N	291.376	2.673	0	50	CFAA	
CC[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)CCO1	822742620	RUXBPPCRMUPAKC-LLVKDONJSA-N	274.286	2.711	0	50	CFAA	
CN(CC12CC3CC(CC(C3)C1)C2)c1cc(O)ncn1	823743826	NAGWXFLNHFGLQX-UHFFFAOYSA-N	273.380	2.835	0	50	CFAA	
OC[C@]12C[C@H]1CN(c1ncc(C(F)(F)F)cc1Cl)C2	782403684	RCTIHJIZHLVRDH-GZMMTYOYSA-N	292.688	2.572	0	50	CFAA	
O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccccc12	53300	RQYDCAXLKOYPFU-UHFFFAOYSA-N	282.251	2.894	0	50	CFAA	
S=C(Nc1cccnc1)N1CCc2ccccc21	112407	KTEJXQZOPSYVJS-UHFFFAOYSA-N	255.346	2.841	0	50	CFAA	
C[C@H](NCCCn1ccnc1)c1ccc2c(c1)CCCO2	850420985	PXWVTOBQSUXAAE-AWEZNQCLSA-N	285.391	2.949	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)Nc1ccccc1	42728	DNLYTMAXKPDDDM-UHFFFAOYSA-N	280.331	2.927	0	50	CFAA	
CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)O	395819	IRUYOPOSEOEWIN-UHFFFAOYSA-N	264.321	2.981	0	50	CFAA	
CCCCC[C@@H]1NC(=O)N[C@H]1CCCCCC(=O)O	2839251	NSDQBEBMMGYYSM-RYUDHWBXSA-N	270.373	2.652	0	50	CFAA	biogenic
O=C1O[C@](O)(c2ccc(Cl)cc2)C(Cl)=C1Cl	4529337	LUAWWYDBSQNEMC-SNVBAGLBSA-N	279.506	2.731	0	50	CFAA	
CC(C)NC[C@@H](O)CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	3864466	IXLSSBPTUXEGSB-KLHDSHLOSA-N	271.445	2.823	0	50	CFAA	
CCCOc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	6702998	SICNNRWEKOBTHA-CHWSQXEVSA-N	277.364	2.725	0	50	CFAA	
O=C1OC(c2cc3ccccc3[nH]2)=N/C1=C/c1cccnc1	225429015	QZXDMEGPDVPRJO-OVCLIPMQSA-N	289.294	2.907	0	50	CFAA	
CC[C@H](C)N(Cc1ccncc1)Cc1cc(C)nn1C	55090529	GZKCXGXYCQDERK-AWEZNQCLSA-N	272.396	2.924	0	50	CFAA	
CCO[C@H](C)c1noc(Cn2cnc(Cl)c2Cl)n1	225576211	UMHCPSLCFSSZOS-ZCFIWIBFSA-N	291.138	2.719	0	50	CFAA	
COc1cc(C)ccc1S(=O)(=O)NCc1cccs1	8714860	WIXIAFPWQUBPLQ-UHFFFAOYSA-N	297.401	2.544	0	50	CFAA	
OCCc1nc2ccccc2n1Cc1ccccc1F	8786068	VPNBFXIWDBEUTB-UHFFFAOYSA-N	270.307	2.759	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@@H](C)N2CCC(C)CC2)cc1	59188483	GGLAUQAPUFHLLC-OAHLLOKOSA-N	295.448	2.889	0	50	CFAA	
CCOC(=O)/C=C1\CC(=O)Nc2cc(C)c(C)cc2N1	100309652	YYAPPKOVZAQRFU-DHZHZOJOSA-N	274.320	2.505	0	50	CFAA	
C[C@@H](c1ccccc1)n1cnnc1Cc1cccnc1	67804179	NASBITKROFLXCE-ZDUSSCGKSA-N	264.332	2.873	0	50	CFAA	
C[C@@H](Cc1ccccn1)N(C)C(=O)c1ccc2[nH]cnc2c1	67849885	IPGVEPFOFZIMMD-LBPRGKRZSA-N	294.358	2.661	0	50	CFAA	
CCc1c(C(=O)N[C@@H](C)c2ncnn2CC)csc1C	67692049	ZOSMXKAZOPZWAI-VIFPVBQESA-N	292.408	2.721	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@](F)(OC)C(F)(F)F	22018462	PJTNZIQGBGUHDT-NSHDSACASA-N	295.232	2.898	0	50	CFAA	
O=C(Nc1nc(O)c2sccc2n1)c1ccccc1	67601797	HTWBXVWSTLRWEF-UHFFFAOYSA-N	271.301	2.649	0	50	CFAA	
CCN(CC)C(=O)COc1ccc(Cl)c(C)c1	455386	CZUWLNJMIKFJJG-UHFFFAOYSA-N	255.745	2.896	0	50	CFAA	
CCCc1cnc(C)nc1N[C@H](C)Cc1cnccn1	65374539	KGGYMWHRWHGSJQ-LLVKDONJSA-N	271.368	2.571	0	50	CFAA	
CCOC(=O)N1N=C(C)C[C@]1(O)c1ccc(Cl)cc1	324082	BUDFXBPHNQWBOZ-ZDUSSCGKSA-N	282.727	2.723	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)NCCn1cccc1	252586463	QEHYRFXJOVPHRU-RBSFLKMASA-N	275.396	2.851	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1	1460458	BSVVCGJTMJHHTJ-GFCCVEGCSA-N	267.394	2.670	0	50	CFAA	
C[C@@H]1CCC[C@H](OC(=O)CN(C)[C@@H]2CCSC2)C1	128959091	LZQVCOLQHITPFC-UPJWGTAASA-N	271.426	2.546	0	50	CFAA	
CNC(=O)COc1cccc(Oc2nc3ccccc3o2)c1	253416897	LXWGCMDAORUCMU-UHFFFAOYSA-N	298.298	2.745	0	50	CFAA	
COC[C@@H]1CCCN1Cc1cc(CN2CCCC2)cs1	215468217	RWJAQEFZYHXQIE-HNNXBMFYSA-N	294.464	2.955	0	50	CFAA	
Cn1ccnc1CN1CCC(Oc2cccc(F)c2)CC1	72174490	ZJGXIOFZFBTYEJ-UHFFFAOYSA-N	289.354	2.603	0	50	CFAA	
O=C1Nc2ccccc2NC12CCN(CC1CCC1)CC2	77353856	HWKSCSCTHNDEGI-UHFFFAOYSA-N	285.391	2.685	0	50	CFAA	
Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1	286520405	UFMRWIPLGPLYPE-UHFFFAOYSA-N	290.367	2.734	0	50	CFAA	
CCc1nc(C)c(C(=O)N2CCC[C@H](CCCOC)C2)o1	82097741	VKAXXZSDPMVGEP-CYBMUJFWSA-N	294.395	2.824	0	50	CFAA	
Cc1cnc(NC(=O)[C@@H]2CCc3cc(F)ccc32)[nH]1	612385382	MVQRCIONVCVGMH-GFCCVEGCSA-N	259.284	2.526	0	50	CFAA	
COc1cc(C)c(C)cc1S(=O)(=O)N1CCCC[C@H]1C	41096655	OPFJSNSIZAPNJT-CYBMUJFWSA-N	297.420	2.875	0	50	CFAA	
O=C(NCCCn1cccc1)[C@@H]1CC12CCCCC2	426443158	HLMMWLDEMRKKQF-AWEZNQCLSA-N	260.381	2.965	0	50	CFAA	
CN(CCC[C@H]1CCCO1)c1nccc(-c2cccnc2)n1	96132003	AGBBQEDAZZJZDJ-HNNXBMFYSA-N	298.390	2.934	0	50	CFAA	
CCCN(C(=O)c1cncnc1C)C1Cc2ccccc2C1	97742584	PKYCZSDESDLOJK-UHFFFAOYSA-N	295.386	2.805	0	50	CFAA	
CO[C@@H]1COCC[C@H]1CC(=O)Nc1ccc2c(c1)CCC2	294387374	OJDBJXBYVVYAMO-GOEBONIOSA-N	289.375	2.555	0	50	CFAA	
Cc1c(NC(=O)CCCN)sc2c1CCCC2	237640040	DPSBBGIILPGZBC-UHFFFAOYSA-N	252.383	2.613	0	50	CFAA	
CCN1CC=C(c2ccccc2)[C@H](C(=O)OC(C)C)C1	95918269	FBQJAOUCQBHKHA-MRXNPFEDSA-N	273.376	2.973	0	50	CFAA	
Cc1ccc([C@H](C(=O)NCCSC(C)C)N(C)C)cc1	91624835	JIZHPWRDKSRGSC-OAHLLOKOSA-N	294.464	2.856	0	50	CFAA	
CC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)c1ccsc1	245339286	RSUUCXCRQOYZFX-GMTAPVOTSA-N	252.335	2.718	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1CCc2ccc(F)cc2[C@H]1C	299802493	XFVWSRKFBFUYSA-LLVKDONJSA-N	287.338	2.627	0	50	CFAA	
COCC1(CNC(=O)c2c(OC)ccc(F)c2F)CCC1	824346748	DJCMTCUWOYEUJN-UHFFFAOYSA-N	299.317	2.520	0	50	CFAA	
Cc1ccc2c(=O)n(CCC[C@H]3CCOC3)cnc2c1	584889836	XSJPNACZQRXTDC-ZDUSSCGKSA-N	272.348	2.522	0	50	CFAA	
Cc1cc2cccc(C(=O)N(C)C[C@H]3CCCO3)c2o1	584900869	PCQAAVNZDHOCPY-CYBMUJFWSA-N	273.332	2.992	0	50	CFAA	
Cc1[nH]ccc1C(=O)Nc1ccnn1C1CCCC1	749956241	YFHUXLNFJYKNGB-UHFFFAOYSA-N	258.325	2.887	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]12CCC[S@@](=N)(=O)C2	1554770463	LANKZQYAOAVCOA-BFUOFWGJSA-N	288.413	2.597	0	50	CFAA	
C[C@H]1[C@H](C)CCN1CC(=O)Nc1cccc2ncccc12	1875262785	UYBQYSOFROZHOT-OLZOCXBDSA-N	283.375	2.904	0	50	CFAA	
CC[C@H]1CN2CCCC[C@H]2CN1Cc1ccncc1	242339003	ZECYFNBJTFMRMD-HOTGVXAUSA-N	259.397	2.530	0	50	CFAA	
CNc1cc(N2CCC[C@@H]2c2ccccc2OC)ncn1	892309663	HYEUTKBNDXEHBG-CYBMUJFWSA-N	284.363	2.868	0	50	CFAA	
Cc1cnccc1CCNC(=O)NC(C)(C)C(F)(F)F	585119740	RYHRAECXONGKKU-UHFFFAOYSA-N	289.301	2.573	0	50	CFAA	
CC(=O)N1CC[C@H](CN(C)Cc2ccc(Cl)cc2F)C1	189133979	RZGDENCVMOKFQR-GFCCVEGCSA-N	298.789	2.779	0	50	CFAA	
CC(C)C[C@@H](C(=O)O)N(C)C(=O)c1ccc(C(C)C)cn1	564100268	IIURVGOQTYIISQ-AWEZNQCLSA-N	292.379	2.776	0	50	CFAA	
Cc1cc(C)c2nc3s/c(=C\c4ccco4)c(=O)n3c2c1	234618	DYPHJMKNRQETBE-JYRVWZFOSA-N	296.351	2.667	0	50	CFAA	
CC[C@@H](Nc1ncccc1C(=O)NC)c1ncccc1C	1529197117	KYIPOXLFKLDWOS-CYBMUJFWSA-N	284.363	2.708	0	50	CFAA	
COCc1cccc(CC(=O)NC2CC(C)(C)C2)c1	620740145	YNNJCELDJOQMBV-UHFFFAOYSA-N	261.365	2.680	0	50	CFAA	
O=C(C1Cc2ccccc2C1)N1CCC[C@]2(CCC[C@H]2O)C1	1704297451	SIJXWHDGWWBOSF-IEBWSBKVSA-N	299.414	2.555	0	50	CFAA	
O=C(CCn1c(=O)sc2ccccc21)OC1CCCC1	406533	AAXHIZJRJHXRFZ-UHFFFAOYSA-N	291.372	2.939	0	50	CFAA	
CC(C)c1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1	460556	UTLNNUBMSHTLIS-LCYFTJDESA-N	274.389	2.840	0	50	CFAA	
Cc1cc(C(C)(C)C)ccc1OCCN1CCNCC1	20272377	AZUZIEZMNYSWFF-UHFFFAOYSA-N	276.424	2.577	0	50	CFAA	
Cc1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1	169759951	WPUJLCBNEMZHNK-UHFFFAOYSA-N	293.370	2.732	0	50	CFAA	
CCOCCNC(=O)c1ccc2c3c(cccc13)CC2	2839724	OZTSMZPLPVQZBG-UHFFFAOYSA-N	269.344	2.705	0	50	CFAA	
CC[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O	5194577	UGRPWCYTNUVERB-SECBINFHSA-N	271.276	2.651	0	50	CFAA	
CCCOC(=O)[C@@H](C)n1cnc2sc(C)c(C)c2c1=O	1910398	JTQSEZVERMWLDZ-SECBINFHSA-N	294.376	2.589	0	50	CFAA	
CCCCNCCOCCOc1cccc(OCC)c1	3003276	KFQHRLWYGHZLIX-UHFFFAOYSA-N	281.396	2.870	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)CC=Cc2cccc(F)c2)C1	1857529471	GJAGCIXWXOTCTA-MRXNPFEDSA-N	291.322	2.552	0	50	CFAA	
CCn1c(S)nnc1COc1cc(C)ccc1C	2522220	DTCLFZJJHNANPH-UHFFFAOYSA-N	263.366	2.783	0	50	CFAA	in-vitro
CCc1c[nH]c(S[C@H](C)C(=O)NCc2ccccc2)n1	128970289	NORVMFGFHYYLQF-LLVKDONJSA-N	289.404	2.769	0	50	CFAA	
COc1ccc(/C=C/C(=O)O)cc1Cn1nc(C)cc1C	22200774	CKKUVVHLVILXIU-FNORWQNLSA-N	286.331	2.655	0	50	CFAA	in-vitro
Cc1c[nH]nc1CN1CCC[C@@H]1c1ccc2c(c1)OCO2	365653636	MMFURWFVUATLBQ-CQSZACIVSA-N	285.347	2.784	0	50	CFAA	
O=CN1CCC[C@@H]1c1nc(Cc2ccccc2Cl)no1	585133268	CSYSQPUEKUVIBI-GFCCVEGCSA-N	291.738	2.607	0	50	CFAA	
Cc1cc(C)c(C)c(S(=O)(=O)NC(C)(C)C)c1C	6729968	RBUWDCGPYHGGNP-UHFFFAOYSA-N	269.410	2.997	0	50	CFAA	
CC[C@@H](CO)N1CCC(c2nc3ccccc3[nH]2)CC1	929969447	AJCUPZSGYWFTDC-ZDUSSCGKSA-N	273.380	2.513	0	50	CFAA	
CCOC(=O)c1cnc(N(C)[C@@H](C)c2ccccn2)s1	408524694	XVNINUCRMDUDRO-JTQLQIEISA-N	291.376	2.912	0	50	CFAA	
COc1cccc(F)c1CN[C@H](C)Cc1cc(C)[nH]n1	2325756229	XZXNENGOJAFUGK-SNVBAGLBSA-N	277.343	2.587	0	50	CFAA	
O=C(N[C@@H]1CCCc2n[nH]cc21)C1(c2ccccc2)CC1	2325806330	HIUBTZJWXWDOMP-CQSZACIVSA-N	281.359	2.635	0	50	CFAA	
CCc1cc(-c2cc(OC)c(C)[nH]c2=N)ccc1O	2356135620	MNBKYMUZETVTLJ-UHFFFAOYSA-N	258.321	2.746	0	50	CFAA	
NC(=O)COc1cccc(-c2nc3ccccc3s2)c1	2876760	QUVMOTPHAASCIO-UHFFFAOYSA-N	284.340	2.827	0	50	CFAA	
COCCNCCOc1cccc(Cl)c1Cl	2931061	OTRLOGVNDIVFBP-UHFFFAOYSA-N	264.152	2.608	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C[C@@H](C(=O)O)[C@@H]2CCCO2)c1	3191753	MFUTVRUMCVMZMZ-KGLIPLIRSA-N	291.347	2.512	0	50	CFAA	
Cc1ccccc1C(=O)NCC(=O)N[C@@H](C)c1ccccc1	3563997	WFRIHUTZLUGXLW-AWEZNQCLSA-N	296.370	2.602	0	50	CFAA	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1	3805477	SZWKSGNRSHBSNP-AWEZNQCLSA-N	284.359	2.926	0	50	CFAA	biogenic
CCSc1ncnc2c1cnn2-c1ccccc1	4537741	PHIHJISHKGQKIQ-UHFFFAOYSA-N	256.334	2.928	0	50	CFAA	
COC(=O)[C@H]1CN(Cc2ccccc2)c2ccccc2O1	7465989	CWSKUUHBXXKFDK-MRXNPFEDSA-N	283.327	2.627	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)c1cccn1C)CCC2	110396036	VGXTWVPDVROUQV-UHFFFAOYSA-N	254.333	2.927	0	50	CFAA	
Cc1ccc(OCc2nc(-c3cccnc3)n[nH]2)cc1	8550304	UJWONVODZOGTSS-UHFFFAOYSA-N	266.304	2.754	0	50	CFAA	
c1ccc(-c2noc(-c3n[nH]c4ccccc34)n2)nc1	20351040	IFZPZXHEHHBXAI-UHFFFAOYSA-N	263.260	2.675	0	50	CFAA	
COC(=O)c1ccc(C(=O)N(C)c2ccccc2)cc1	9950891	FKCYBOWVAYMTEP-UHFFFAOYSA-N	269.300	2.750	0	50	CFAA	
Cc1ccc(N[C@H]2CC(=O)N(C3CCCCC3)C2=O)cc1	100786501	OXKJHNWPCWPHER-HNNXBMFYSA-N	286.375	2.867	0	50	CFAA	
C[C@@H]1CN(CC(=O)Nc2ccncc2)[C@H]1c1ccccc1	248331568	DZQMXWWXQRMGRL-CXAGYDPISA-N	281.359	2.713	0	50	CFAA	
C[C@@H]1C[C@@H](OC[C@@H](O)CNC(C)(C)C)CC(C)(C)C1	22215724	SYMRXAKJCMBHJY-HZSPNIEDSA-N	271.445	2.967	0	50	CFAA	
C[C@@H](c1ccccc1)N1C(=O)c2ccc(N)cc2C1=O	20244320	ACNPRUWGCPVPSN-JTQLQIEISA-N	266.300	2.626	0	50	CFAA	
COc1cccc(OC)c1-c1ccc2nc(CO)[nH]c2c1	67679011	ZLGUFBINRHULAD-UHFFFAOYSA-N	284.315	2.739	0	50	CFAA	
CN1CCCC[C@H]1CCc1nc(Cc2ccccc2)n[nH]1	65385672	CSTGLBZFMICJDW-HNNXBMFYSA-N	284.407	2.812	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1nc(C)c2c(n1)CCCC2	65382730	BOFUUDKLPGRZRY-LBPRGKRZSA-N	291.439	2.957	0	50	CFAA	
COc1cccc(C(=O)Nc2ccnn2Cc2ccco2)c1	32593810	CXFKESGLVIDQNV-UHFFFAOYSA-N	297.314	2.785	0	50	CFAA	
CCOC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1	82962	XWGGCTUXJYTJFE-UHFFFAOYSA-N	278.255	2.830	0	50	CFAA	
CN(Cc1cccc(-n2cccn2)c1)c1ccncc1	77390276	LHZLJUWPPYQRPW-UHFFFAOYSA-N	264.332	2.904	0	50	CFAA	
Cc1cc(=O)oc2cc(CNc3cnccn3)ccc12	32534836	GRJDNFWGFTZACC-UHFFFAOYSA-N	267.288	2.504	0	50	CFAA	
O=C1CCCN1CCN1CCC[C@@H]1/C=C/c1ccccc1	253425528	FLQYHCCYMNXOPI-SXSDINLZSA-N	284.403	2.787	0	50	CFAA	
CN(CCC(C)(C)O)c1nccc(C2CCCC2)n1	71765320	RHTQAQYBLVDVQN-UHFFFAOYSA-N	263.385	2.731	0	50	CFAA	
O[C@@H]1CCOC[C@H]1[C@@H]1CCCN1c1ccc2ccccc2n1	359300586	MVCCRKYHJOQFJM-BHYGNILZSA-N	298.386	2.601	0	50	CFAA	
CC(C)=C(F)C(=O)N1CCC[C@@H]1c1nncn1CC(C)C	363890676	DYJMYGQYZGGVPB-GFCCVEGCSA-N	294.374	2.861	0	50	CFAA	
Cc1cnc(-c2noc(C[C@@H]3C[C@H]4CC[C@H]3O4)n2)s1	333222764	MOVHKCHKKFWTGM-IVZWLZJFSA-N	277.349	2.612	0	50	CFAA	
Cc1nc(C)c(C(=O)N2CCC[C@H](C[C@@H]3CCOC3)C2)o1	369419214	QNBJYEFLEVTHJT-KGLIPLIRSA-N	292.379	2.570	0	50	CFAA	
C[C@@H]1c2ccccc2CN1C(=O)c1ccnc2[nH]cnc12	341642779	MPIASJLKLLCQPW-SNVBAGLBSA-N	278.315	2.675	0	50	CFAA	
Clc1cccc2c1CCN(C[C@H]1CCOC1)C2	215441439	NUYVLMPJSPEGBX-LLVKDONJSA-N	251.757	2.735	0	50	CFAA	
OC(Cc1cnccn1)(c1ccccc1)c1ccccc1	71771309	UWJWUMXZPFAEIE-UHFFFAOYSA-N	276.339	2.955	0	50	CFAA	
Cc1c(C)c(C)c(S(=O)(=O)NCC(F)F)c(C)c1C	173809505	QRMGSWPTEUFLNF-UHFFFAOYSA-N	291.363	2.772	0	50	CFAA	
COCCC1(C(=O)Nc2ccc(COC)cc2)CCC1	240934422	JBZHQRBKFKUXAX-UHFFFAOYSA-N	277.364	2.978	0	50	CFAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)NC1(C(=O)O)CCCC1	426602360	FPNPHWXJWVTCLO-CQSZACIVSA-N	285.343	2.604	0	50	CFAA	
C[C@H](Cc1ccccn1)n1cnc2ccc(F)cc2c1=O	43004960	GWLHIBVELDWHBR-LLVKDONJSA-N	283.306	2.734	0	50	CFAA	
Cc1ccc(CCNC(=O)CC[C@H]2CCCCN2C)o1	95372097	GXFVKUAALYDXHN-CQSZACIVSA-N	278.396	2.511	0	50	CFAA	
CC1(C)C[C@@H]2[C@@H](O[C@@H]3CCCCO3)C[C@@H]1C[C@H]2O	257357307	NHPPFQUCJOGAQU-PDWCTOEPSA-N	254.370	2.715	0	50	CFAA	
CCOCC1(CNC(=O)C2Cc3ccccc3C2)CCC1	534669341	YYLPKGDSWWDPMQ-UHFFFAOYSA-N	287.403	2.724	0	50	CFAA	
Cc1ccc(S[C@@H](C)C(=O)NCc2ccon2)cc1	820636587	DGDROUZXRCWEEP-NSHDSACASA-N	276.361	2.780	0	50	CFAA	
CCCCc1nc(-c2ccon2)n(-c2cccnc2)n1	822886083	HYMODOWFGFKLMF-UHFFFAOYSA-N	269.308	2.660	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H]2NC(=O)OC(C)(C)C	725239940	JTXBTUMSVHBXOH-NSHDSACASA-N	265.309	2.653	0	50	CFAA	
C[C@H](c1cccnc1)N(C)C(=O)c1ccn(C(F)F)n1	678823750	SCRRGSSMKIOUNR-SECBINFHSA-N	280.278	2.506	0	50	CFAA	
Cc1cc(C)nc(CN(C)c2ncnc3[nH]ccc23)c1	670461639	FTULDFMWUADZQC-UHFFFAOYSA-N	267.336	2.606	0	50	CFAA	
Cc1cc(C(=O)NCCCC[C@@H]2CCCO2)cnc1C	584885062	JRNSKXVLQXEQJC-OAHLLOKOSA-N	276.380	2.778	0	50	CFAA	
CN(C)CCCSc1cncc(Br)c1	757211950	KZWOIOQWJGOVBB-UHFFFAOYSA-N	275.215	2.888	0	50	CFAA	
C[C@@H]1CN(c2nnc(-c3ccccn3)s2)CC(C)(C)O1	185542169	LMGPQXMCCAERNM-SNVBAGLBSA-N	290.392	2.604	0	50	CFAA	
CC1CCN(C(=O)CCn2ccc3cccnc32)CC1	1875280244	HLJGKQQIYLPDHE-UHFFFAOYSA-N	271.364	2.685	0	50	CFAA	
Cc1nc([C@H](NC(=O)c2ccccc2)c2ccccc2)no1	1875345346	WOWOMNKPIMEQGI-OAHLLOKOSA-N	293.326	2.897	0	50	CFAA	
CCCc1cc(CNc2ccc(C(C)=O)cn2)on1	952870261	VABWYRCFOYBRML-UHFFFAOYSA-N	259.309	2.837	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCN(Cc2cccnc2)CC1	1775987360	KLMOXAKCMKYVAN-FOWTUZBSSA-N	297.402	2.896	0	50	CFAA	
CN(C)[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)[C@H]1C[C@@H]1c1ccccc1)C2	1565508176	BPWQPBZVYSUMAM-WKULXVSPSA-N	298.430	2.589	0	50	CFAA	
CCc1ocnc1C(=O)N[C@@H]1CCC[C@H](C)CC1	276997160	YPOIOCIAYRZXBX-WDEREUQCSA-N	250.342	2.936	0	50	CFAA	
Cc1ccc(C[C@@H]2CCCN2C(=O)c2cnnc(C)c2)cc1	170087984	RZKOMWZZWWWIEG-KRWDZBQOSA-N	295.386	2.941	0	50	CFAA	
Cn1ccnc1COC(=O)c1ccc(N2CCCCC2)cc1	170592283	VMZNFZFUJRIDMH-UHFFFAOYSA-N	299.374	2.767	0	50	CFAA	
CC(C)C(C)(C)CNC(=O)NCc1nccn1C(F)F	170602891	ZCOAGZZGPNNIBU-UHFFFAOYSA-N	288.342	2.760	0	50	CFAA	
Cc1c[nH]cc1C(=O)N[C@@H]1CCOc2ccccc21	170629617	LXDIJSMYLMCMLH-CYBMUJFWSA-N	256.305	2.577	0	50	CFAA	
CCC[C@H](C)CS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	170626473	VIWJNFFAYZIWMH-AVGNSLFASA-N	261.431	2.730	0	50	CFAA	
C[C@H](CCn1cccn1)NC[C@H]1CCO[C@@H]1C(C)(C)C	190419155	GZFNJMGELWCLTJ-KFWWJZLASA-N	279.428	2.703	0	50	CFAA	
C/C(=C\c1ccco1)C(=O)N1CC[C@H](O)CC(C)(C)C1	585090977	JXPUVNGUKFIOJR-SRXBQZRASA-N	277.364	2.692	0	50	CFAA	
CSC[C@@H](C)C(=O)N[C@H](C)c1ccccc1N(C)C	585130589	VRCBMNCZUCBHSP-VXGBXAGGSA-N	280.437	2.929	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1	620224	CNWRFQGUHYMQFR-LLVKDONJSA-N	294.782	2.844	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3c(F)ccc(Cl)c3F)C[C@@H]2C1	1800409510	HAVVQFUBTJRVLK-ILWJIGKKSA-N	287.737	2.821	0	50	CFAA	
O=C(O)[C@H]1CCN(C(=O)c2cc(Cl)sc2Cl)C1	225946300	SLDZGWUKFBDYHJ-YFKPBYRVSA-N	294.159	2.602	0	50	CFAA	
CCOc1ccc(NC(=S)NC[C@H]2CCCO2)cc1	858861	PHGRNSIPZYNJBS-CYBMUJFWSA-N	280.393	2.551	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(NCC(F)(F)F)CC1	32628391	JJFGKQNWOASFQG-UHFFFAOYSA-N	282.306	2.538	0	50	CFAA	in-vitro
CC[C@H](C)[C@@H](NC(=O)/C=C/c1cocn1)C(F)(F)F	1615585274	AGQKUXJZZSGZLY-YYGIDMFXSA-N	276.258	2.781	0	50	CFAA	
Cn1ncc(CNc2ccc3c(=O)cc[nH]c3c2)c1C1CC1	1620930332	VKDSMUCYFYFLEU-UHFFFAOYSA-N	294.358	2.751	0	50	CFAA	
Clc1ccc(CN2CCC(N3CCOCC3)CC2)cc1	19939047	RLGMFPQJQATVAG-UHFFFAOYSA-N	294.826	2.637	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1	136310150	RVECSYHWENYMLT-CDGCEXEKSA-N	273.332	2.680	0	50	CFAA	
CNC(=O)Cc1ccc(-c2cc(C)c(O)cc2F)cc1	1772712339	PHXSEGZEQRTPFC-UHFFFAOYSA-N	273.307	2.795	0	50	CFAA	
O=C(c1ccc(Cl)cc1)N1CC[C@@H](O)C[C@@H]1C1CC1	1772701433	OHYYEOCYBHIPNO-ZIAGYGMSSA-N	279.767	2.716	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	13153786	VZXDGZDOHPIJMM-CHWSQXEVSA-N	255.317	2.705	0	50	CFAA	
CCCN1CCC(NC(=O)c2cccc(OCC)c2)CC1	16605270	ZNRDYABYJBJXRY-UHFFFAOYSA-N	290.407	2.690	0	50	CFAA	
Cc1ccc(-c2ccccc2CNc2cn(C)nn2)o1	19147332	RVAMNHPTDNRUDR-UHFFFAOYSA-N	268.320	2.996	0	50	CFAA	
Cc1cc(OCCCN2CCNCC2)cc(C)c1Cl	19728685	QGXRKEVNTXOVHL-UHFFFAOYSA-N	282.815	2.631	0	50	CFAA	
Cc1ccccc1CN1CCC[C@H](C(=O)N2CCCC2)C1	4745142	MMRYDGYIJPUMII-KRWDZBQOSA-N	286.419	2.829	0	50	CFAA	
CN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccccc1	4840222	ISKLASWBHNTKQZ-HNNXBMFYSA-N	291.306	2.968	0	50	CFAA	
NC(=O)C1CCN(C(=O)Nc2cccc3ccccc23)CC1	4850746	JUPPNSYECTYWJK-UHFFFAOYSA-N	297.358	2.569	0	50	CFAA	
Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	2243994	JYRWNPUFECDJCX-LBPRGKRZSA-N	279.336	2.515	0	50	CFAA	in-vitro
COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1OC	8762793	MZTYHTIOAPBYFN-UHFFFAOYSA-N	296.326	2.531	0	50	CFAA	biogenic
Cc1cc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)oc1C	252485864	BGKZXNZQRHVTLF-XQQFMLRXSA-N	291.347	2.754	0	50	CFAA	
COc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1	19735587	QEBOYBVMAZLNLX-GOSISDBHSA-N	282.387	2.690	0	50	CFAA	in-vitro
COc1ccccc1[C@@H](C)NC(=O)c1cncc(C)c1	266263459	XHHMUWHOLOBBSW-GFCCVEGCSA-N	270.332	2.890	0	50	CFAA	
c1ccc(-c2n[nH]c(CN[C@@H]3CCC34CCOCC4)n2)cc1	800488141	ORUNXPISOYUMAS-CQSZACIVSA-N	298.390	2.521	0	50	CFAA	
COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1	828288043	YLMGWNNPZYWBMT-UHFFFAOYSA-N	296.392	2.525	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)C[C@@H]1CCCC[C@H]1C	1262165450	UNEUFSPZDGWYKF-MFKMUULPSA-N	263.385	2.859	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(C(=O)O)c(F)cc2C1	1857783577	ZENWYTWAGCYQNT-UHFFFAOYSA-N	295.310	2.817	0	50	CFAA	
COc1ccc(CN(C)CCc2ccccn2)cc1	200543	HBVYYELBJJBUGZ-UHFFFAOYSA-N	256.349	2.765	0	50	CFAA	
COC1(CN2CC[C@H]3CC[C@@H](C2)N3C)CCCCC1	335292177	YPDYIUAAJPCHCE-CABCVRRESA-N	266.429	2.504	0	50	CFAA	
Cc1cc(NC(=O)Cc2c(C)n[nH]c2C)c(C)cc1O	336373848	GRLINGPFKVMGNA-UHFFFAOYSA-N	273.336	2.530	0	50	CFAA	
C1=CCCC(CN2CCOC[C@@H]2c2cc[nH]n2)CC1	2325809814	QDNSUCIRXOQUOY-OAHLLOKOSA-N	261.369	2.529	0	50	CFAA	
Cc1cc(F)cc(CO)c1-c1cnc(-n2cccc2)cn1	2325828930	VWXXTRGMVSMLMQ-UHFFFAOYSA-N	283.306	2.874	0	50	CFAA	
COc1ccccc1C(=O)N[C@H](C)c1ccc2c(c1)OCO2	374773	YSJAYHKJJCIQGD-LLVKDONJSA-N	299.326	2.915	0	50	CFAA	
COC(=O)c1cc(Cl)c(NC(=O)C(C)C)cc1OC	118126	MFRDRHQVUHOVGS-UHFFFAOYSA-N	285.727	2.730	0	50	CFAA	
COc1ccc(NC(=O)COc2ccccc2)c(OC)c1	128342	ZFWYFGISHCEEPU-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2F)CC(=O)N1	227565	RWVGVRCSYRRWQV-LBPRGKRZSA-N	291.322	2.655	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2ccc(C)o2)cc1	476919	OXPJIWLSBVYBLN-UHFFFAOYSA-N	259.261	2.627	0	50	CFAA	
COc1ccccc1C(=O)NCc1ccccc1C	618025	FHKHRODAWDPSGD-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
Cc1sc(NC(=O)Cc2cccs2)c(C(N)=O)c1C	1055040	CHPCNWOWQJIUHR-UHFFFAOYSA-N	294.401	2.707	0	50	CFAA	
COc1ccccc1-n1ncc(C(=O)O)c1C(F)(F)F	2522126	KPUUIGGXHBRGDJ-UHFFFAOYSA-N	286.209	2.598	0	50	CFAA	
COCCOc1ccc(-c2cc(OC)c(C)[nH]c2=N)cc1	2356148622	IQKOAUGDKMSTDD-UHFFFAOYSA-N	288.347	2.503	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)c1ccccc1OC	6698237	OJKLGZXFMZIBQE-UHFFFAOYSA-N	270.332	2.753	0	50	CFAA	
CC(=O)Nc1ccc(CN(Cc2cnn(C)c2)C2CC2)cc1	65529407	QZAFPKVCVGTTPB-UHFFFAOYSA-N	298.390	2.543	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	101460754	RDUCBNUQXRGHTD-NUZBWSBOSA-N	291.322	2.820	0	50	CFAA	
O=Cc1cccc(OC(=O)CCOc2ccccc2)c1	31975892	PWLNVTQXHJAAFS-UHFFFAOYSA-N	270.284	2.874	0	50	CFAA	
C[C@@H](NCc1cc(Cl)ccc1F)[C@@H]1CCOC1	119360352	DLYBYTQGHDPIOD-NXEZZACHSA-N	257.736	2.994	0	50	CFAA	
C[C@@H]1CCO[C@@H]1C(=O)Nc1ncc(-c2ccccc2)cn1	252502989	UWMFOIULLXVAAL-RISCZKNCSA-N	283.331	2.507	0	50	CFAA	
C[C@H]1N(C(=O)c2cc(C3CC3)on2)CCC12CCOCC2	252536893	JSOFHWDLQRPNFF-LLVKDONJSA-N	290.363	2.583	0	50	CFAA	
Cc1oc(C(C)(C)C)cc1C(=O)N1CCC[C@@H]1C(=O)O	34468	OTQCEDSGNLCOQI-LLVKDONJSA-N	279.336	2.575	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCCC2(CCOCC2)C1	253393707	BALGNPOFOAYUKY-UHFFFAOYSA-N	290.363	2.585	0	50	CFAA	
C[C@@H](Cn1cccn1)NC[C@H]1CCO[C@@H]1c1ccccc1	328619803	GFYFIUKHAPGKSU-USXIJHARSA-N	285.391	2.639	0	50	CFAA	
Cc1cc(N2CCC[C@H]2c2nc3c(n2C)CCCC3)ncn1	328623464	JEWAHTSNUTWUGV-HNNXBMFYSA-N	297.406	2.739	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)c2[nH]c(C)cc2C)cc1C	330688792	ONWKJRYGPMWCHY-NSHDSACASA-N	274.368	2.782	0	50	CFAA	
Nc1cnc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)cn1	72151458	CTGGFJQFAYQNIV-CQSZACIVSA-N	298.390	2.506	0	50	CFAA	
COC(C)(C)C[C@H](C)Nc1ccnc2c1cnn2C	287407631	SPDICSODUJQIHS-JTQLQIEISA-N	262.357	2.584	0	50	CFAA	
COCC[C@H]1CCCCN1C(=O)c1ccc(O)cc1F	216054027	RISKXYBNNZLUAZ-LLVKDONJSA-N	281.327	2.563	0	50	CFAA	
CCOc1c(F)cccc1C(=O)N1C[C@H]2CC[C@H]1C2	175154979	LTJRYKUVBJAFDD-QWRGUYRKSA-N	263.312	2.849	0	50	CFAA	
CN(Cc1cnccn1)C(=O)c1scnc1C(C)(C)C	176863181	SZOCERHIWFOYFV-UHFFFAOYSA-N	290.392	2.503	0	50	CFAA	
Cc1ccc2ccccc2c1C[S@@](=O)[C@@H](C)C(=O)O	612429329	DNZBBMZQTCPZPW-JEOXALJRSA-N	276.357	2.870	0	50	CFAA	
C[C@@H](O)c1cc(NC2CCC(C(=O)O)CC2)ccc1F	263409986	LCBLAXKZPAZXCL-KPPDAEKUSA-N	281.327	2.934	0	50	CFAA	
Clc1cncc(Cl)c1CN1C[C@@H]2CC[C@H]1CNC2	97632006	XDQLMZLOKPHPTO-ZJUUUORDSA-N	286.206	2.572	0	50	CFAA	
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1CCN3CCO2	96027997	QPFORCJJDFGHAV-BLLLJJGKSA-N	259.349	2.876	0	50	CFAA	
COc1ccc(CN2CC[C@H](O)C23CCCC3)cc1	292722854	MCDJPHCPIZNOGL-HNNXBMFYSA-N	261.365	2.575	0	50	CFAA	
O=C(CCC1CC1)N1CC[C@H](Cc2cccc(CO)c2)C1	91304126	VVZOGKORTKXBRX-MRXNPFEDSA-N	287.403	2.760	0	50	CFAA	
COc1cccc(C)c1NC(=O)N(C)CCSC	96152936	YUISAOYMOQYXER-UHFFFAOYSA-N	268.382	2.830	0	50	CFAA	
C[C@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CCCCC1	96153514	QSBNDCDNLQNJCY-CQSZACIVSA-N	297.402	2.994	0	50	CFAA	
CCSc1cccc(-c2cnn(CCC(N)=O)c2)c1	96130557	KUKAYJSGIHAJAX-UHFFFAOYSA-N	275.377	2.538	0	50	CFAA	
Cc1cc2cccc(C(=O)N3CC[C@](C)(O)[C@H](C)C3)c2o1	91562766	CVFWGFHEOHGFOZ-DIFFPNOSSA-N	287.359	2.974	0	50	CFAA	
CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	247193215	MMWLFCQGGQQWAX-XCETWFKVSA-N	277.408	2.742	0	50	CFAA	
Cc1ccc(C[n+]2cnn(Cc3ccccc3C)c2)cc1	252495786	PABHOYNFTWLDLQ-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
Cc1ccc(C)c([C@H](C)N(C)C(=O)C2CCNCC2)c1	299753536	YMPRWQLRZLDUNV-AWEZNQCLSA-N	274.408	2.822	0	50	CFAA	
C[C@@H]1CCCc2ccccc2[C@@H]1NC(=O)c1cn[nH]c1	185025415	JLRCCMQERGZSDL-IAQYHMDHSA-N	269.348	2.853	0	50	CFAA	
COc1ccc2oc(CN[C@@H]3CCCSC3)nc2c1	534581181	FLRVSIVPXMABRM-SNVBAGLBSA-N	278.377	2.822	0	50	CFAA	
O=C(c1cccc2ncccc12)N1CCC(C2(O)CC2)CC1	652668579	FQRIZUDJBGRLBS-UHFFFAOYSA-N	296.370	2.612	0	50	CFAA	
CC[C@H](O)Cn1ncnc1Cc1ccc(C(C)C)cc1	822619958	ULTABCJKPZSZIM-HNNXBMFYSA-N	273.380	2.763	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)NC[C@H](O)c1cncs1	1455746880	WFHIXEZSDRRMBE-WOPDTQHZSA-N	282.409	2.509	0	50	CFAA	
CC(C)N(C)Cc1cn(-c2cccc3ncccc23)nn1	1875270687	QUMHQICPMJGEPS-UHFFFAOYSA-N	281.363	2.656	0	50	CFAA	
CCC(=O)N1CCCc2cc(Br)cnc21	1875303474	ACIZZJLRQLMIFD-UHFFFAOYSA-N	269.142	2.533	0	50	CFAA	
Cc1cnc2c(cnn2CC(=O)N2CCC[C@H]3CCC[C@@H]32)c1	895536478	DQRDHXJVZORCIZ-HIFRSBDPSA-N	298.390	2.531	0	50	CFAA	
Cc1cc(CN2CCC[C@H]2c2ccc(N)nn2)ccc1F	1775962639	XXIJAXHORZMJBH-HNNXBMFYSA-N	286.354	2.843	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12	1363945761	NTZWYKVNKIRRHH-IYSWYEEDSA-N	284.241	2.571	0	50	CFAA	
Cc1ccc(COc2ccccc2C(N)=O)cc1F	1472915879	XXWGHNMFPRJNAE-UHFFFAOYSA-N	259.280	2.812	0	50	CFAA	
COc1cccc2c1CCN(c1ncnc3[nH]ccc13)C2	272949418	XIBSKRYZRQCAKF-UHFFFAOYSA-N	280.331	2.529	0	50	CFAA	
COc1cc(Br)cc(Br)c1N	39425583	NGXMWCHDSDVSJY-UHFFFAOYSA-N	280.947	2.802	0	50	CFAA	in-vitro
CCOC(=O)[C@@H](C)[C@@H](C)NCCCOc1ccc(F)cc1	170595536	MUJXQGJJZWUKBN-QWHCGFSZSA-N	297.370	2.772	0	50	CFAA	
Cc1ccccc1[C@@H](O)CN1CCC(c2ncc[nH]2)CC1	745984512	NHQNLYPOLYYGKA-INIZCTEOSA-N	285.391	2.631	0	50	CFAA	
Clc1c[nH]ccc1=N[C@H](C1CC1)[C@@H]1CCCCO1	656209179	QPUPCDDHGSUBNQ-UONOGXRCSA-N	266.772	2.917	0	50	CFAA	
Cc1nc2c(F)cccc2cc1C(=O)NCC1CC1	570336166	NMJOKLCJYGQXJH-UHFFFAOYSA-N	258.296	2.822	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2CCCC[C@H]2[C@H]1C(=O)O	675050399	SRZIWRUJWLMSFT-TUAOUCFPSA-N	283.368	2.887	0	50	CFAA	
CC(C)[C@H]1CN([C@@H](C)c2ccc(F)nc2)CCO1	585133529	KYQHLZUHCDUAQJ-WCQYABFASA-N	252.333	2.639	0	50	CFAA	
O[C@H]1CCN(c2ccnc(-c3cc4ccccc4s3)n2)C1	1506400836	GNRNNFJLMCUEDN-LBPRGKRZSA-N	297.383	2.929	0	50	CFAA	
CCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1	570034	HQARURAFRMDIOG-UHFFFAOYSA-N	269.304	2.682	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)Nc2cc(C)on2)cc1	612327	XSFUSTXAJXCYFV-UHFFFAOYSA-N	289.291	2.804	0	50	CFAA	
COc1cc2nc(Cl)nc(Cl)c2cc1OC	2028663	DGHKCBSVAZXEPP-UHFFFAOYSA-N	259.092	2.954	0	50	CFAA	in-vitro
O=C(C/C=C/c1cccc(F)c1)N[C@]12CCC[C@@H]1NCC2	1614994923	UKUKUKSSBCDKHZ-RVMJJKCASA-N	288.366	2.630	0	50	CFAA	
O=C1CCCN1c1ccc(NCCOc2ccccc2)nc1	1616036895	AGVRASAPUMEAHQ-UHFFFAOYSA-N	297.358	2.699	0	50	CFAA	
CCc1ccc(C(=O)NC2CCN(C(C)C)CC2)cc1	12892815	LJTKZIZDGUNNAG-UHFFFAOYSA-N	274.408	2.852	0	50	CFAA	
CC(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1	18019537	SPYPYPTUXQHNCB-UHFFFAOYSA-N	278.333	2.820	0	50	CFAA	
Cc1nc(CCN(C)Cc2n[nH]c3c2CCCC3)cs1	19774487	FJBHXBDDPRIXGU-UHFFFAOYSA-N	290.436	2.728	0	50	CFAA	
O=C(CN1CCCCC1)NCC12CC3CC(CC(C3)C1)C2	4980827	CKABJFNIYUEJBZ-UHFFFAOYSA-N	290.451	2.805	0	50	CFAA	
C[C@H](CNC(=O)C1CCCCC1)NC(=O)C1CCCCC1	1794772	FRJPRYHZVLLJQD-CYBMUJFWSA-N	294.439	2.768	0	50	CFAA	
C[C@@H]1CCCN(CC(=O)Nc2ccc(F)cc2F)C1	3564571	IIFLZZMBZSASCL-SNVBAGLBSA-N	268.307	2.635	0	50	CFAA	
CCn1nc(-c2ccccc2)nc1[C@@H]1CCn2nccc2C1	1857672319	RFRPBBUQPBUYHU-CQSZACIVSA-N	293.374	2.892	0	50	CFAA	
Cc1nc(N2CC[C@@H](Oc3ccccc3)C2)c2[nH]ccc2n1	1857694062	YXBFBYFZGWPXBM-CQSZACIVSA-N	294.358	2.924	0	50	CFAA	
c1ccc(CNCCCNCc2ccccc2)cc1	1684571	RXLUOFXICZSZIB-UHFFFAOYSA-N	254.377	2.956	0	50	CFAA	biogenic,in-vitro
C[C@@H](c1nnnn1C)N1C[C@@H](c2ccccc2)C2(CCC2)C1	411979218	IACVHBUBQKBMEZ-ZFWWWQNUSA-N	297.406	2.541	0	50	CFAA	
CC(C)[C@H]1c2ccccc2CCN1C(=O)c1cnc[nH]1	675677793	IGOKWJROHKQPSY-HNNXBMFYSA-N	269.348	2.805	0	50	CFAA	
COC(=O)c1cccc(OC)c1CSC1CCOCC1	585118754	ANMJRIDGFJHQAV-UHFFFAOYSA-N	296.388	2.894	0	50	CFAA	
c1ccc(CCN2CCC[C@H](c3ncc[nH]3)C2)cc1	266929061	OFGIJIDEDYLXIW-HNNXBMFYSA-N	255.365	2.832	0	50	CFAA	
CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N	187029	POWJGQVOSVUEOG-UHFFFAOYSA-N	293.754	2.652	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN[C@@H](C)C(C)C)c(C)c1	32561815	MGKSLIGLWWQANP-GJZGRUSLSA-N	265.397	2.677	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@](N)(Cc2ccccc2)C1	211564614	KCAYXMVPWLDANR-INIZCTEOSA-N	276.380	2.567	0	50	CFAA	
Cc1ccc(-n2nc(C)c3c(=O)oc(C)cc32)cc1	128450	YMYXLDKNAKLCAR-UHFFFAOYSA-N	254.289	2.904	0	50	CFAA	
O=C(NCC[C@@H]1CCSC1)[C@@H]1CCc2ccccc21	869605906	ZAQFWVJMQUQQNT-IUODEOHRSA-N	275.417	2.976	0	50	CFAA	
O=C(C[C@@H]1CCCO1)Nc1n[nH]cc1-c1ccccc1	889870942	MBJBQRKOFQBGHY-LBPRGKRZSA-N	271.320	2.584	0	50	CFAA	
CO[C@H]1CCCN(c2ccc(Br)c(C)n2)C1	230078125	PHTOMGXERCLQGD-JTQLQIEISA-N	285.185	2.768	0	50	CFAA	
CC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1	103827	GHGLCHCHFLVQQJ-HZMBPMFUSA-N	288.347	2.656	0	50	CFAA	
COc1ccc(C=O)cc1Cn1cnc2ccccc21	108788	XXTLDEOHXXAKAL-UHFFFAOYSA-N	266.300	2.906	0	50	CFAA	
CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2	253030	QOWJBBUDLPWETH-SECBINFHSA-N	294.420	2.956	0	50	CFAA	
C1CCC(NC[C@H]2COC3(CCCCC3)O2)CC1	302207	GJGSIGRCYMXIDK-AWEZNQCLSA-N	253.386	2.985	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2ccncc2)cc1C	318798	DCUTXDKWJWFOIU-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
COc1ccc(N2CC(=O)N(c3ccccc3)C2=S)cc1	466221	VLMXPOHYOVYATE-UHFFFAOYSA-N	298.367	2.833	0	50	CFAA	
CC1=C(CCN2CCN(C=O)CC2)C(C)(C)CCC1	757234	ZRNPAIZFVCSVJD-UHFFFAOYSA-N	264.413	2.677	0	50	CFAA	
Cc1cc(-c2ccc(CN(C)C)cc2CO)ccc1O	2356141682	LHFDIWMHNLTTQD-UHFFFAOYSA-N	271.360	2.922	0	50	CFAA	
Cc1cccnc1NC(=O)[C@@]1(C)CC1(Cl)Cl	4749955	WASQRJUAISYDGP-SNVBAGLBSA-N	259.136	2.912	0	50	CFAA	
Cc1ccccc1-n1ncc(Cl)c(Cl)c1=O	4839740	OLDGEJJVVDWNOW-UHFFFAOYSA-N	255.104	2.848	0	50	CFAA	
CCN1CCN(CC(=O)n2c(C)c(C)c3ccccc32)CC1	20069534	NIJPGAABFQONSW-UHFFFAOYSA-N	299.418	2.536	0	50	CFAA	
COc1cccc(F)c1-c1cc(C)ccc1OCC(N)=O	67851843	AQLLQWOBSRPDNX-UHFFFAOYSA-N	289.306	2.674	0	50	CFAA	
CC(C)c1noc(Cc2n[nH]c(-c3ccccc3)n2)n1	20996187	LUWVSDYNOCKDNS-UHFFFAOYSA-N	269.308	2.569	0	50	CFAA	
COc1cccc([C@H](O)CNC(=O)[C@@H]2CCC[C@@H](C)C2)c1	229340269	HFYNIZRZKUEJMR-XNRPHZJLSA-N	291.391	2.671	0	50	CFAA	
O[C@H]1CC[C@H](Nc2cc(C(F)(F)F)ccn2)CC1	252702787	IQJIMQQVNNVRJR-MGCOHNPYSA-N	260.259	2.816	0	50	CFAA	
CN(Cc1ccccc1)C[C@@H]1CC(=O)N(C2CCCC2)C1	65453327	MRHJOPLICFPIJJ-INIZCTEOSA-N	286.419	2.910	0	50	CFAA	
CCCc1noc([C@H]2CCCN(c3ccccn3)C2)n1	65404340	OGDKYQHSQFYDAL-LBPRGKRZSA-N	272.352	2.801	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1ccccc1SC(F)(F)F	32632325	PIDUNTNZZJUVNJ-WAYWQWQTSA-N	291.250	2.878	0	50	CFAA	
COC(=O)c1ccsc1NC(=O)c1ccc(OC)cc1	115939	DXGSWIKMGIZRIC-UHFFFAOYSA-N	291.328	2.796	0	50	CFAA	
CCOc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1	269085	LBVJSDDPGYCXQP-UHFFFAOYSA-N	286.331	2.629	0	50	CFAA	
CCN(CC)c1ccc(C(=S)N2CCOCC2)cc1	306159	IVCALFSZPNEURJ-UHFFFAOYSA-N	278.421	2.541	0	50	CFAA	
Cn1nccc1[C@@H]1CCC[C@H](N[C@H](CO)c2ccccc2)C1	366728611	JAVCGVNQXKKNDR-IXDOHACOSA-N	299.418	2.770	0	50	CFAA	
Cc1conc1NC(=O)c1csc(CC(C)C)n1	123804569	PRSYPBYJJYLHBJ-UHFFFAOYSA-N	265.338	2.890	0	50	CFAA	
CCC(C)(C)c1ccc(C(=O)Nc2nncn2C)cc1	157266739	NJLJPCANTZZDJY-UHFFFAOYSA-N	272.352	2.755	0	50	CFAA	
CN1CCC(c2nnc3sc4ccccc4n23)CC1	32590169	SKRWCLWFLZDMHL-UHFFFAOYSA-N	272.377	2.753	0	50	CFAA	
O=C(O)Cc1ccc(F)c(-c2cccc3ccnn23)c1	72163846	IUCMUALKJBKXBS-UHFFFAOYSA-N	270.263	2.768	0	50	CFAA	
CCCc1cc(CN(C)c2cc(CC)nc3ccnn23)n[nH]1	72467853	DEMWTUQGFZFGRE-UHFFFAOYSA-N	298.394	2.604	0	50	CFAA	
O=C(CCOc1ccccc1)N1CCC[C@H]1[C@@H]1CCCO1	284533964	COJQXMZLJKYGFU-HOTGVXAUSA-N	289.375	2.626	0	50	CFAA	
O=C(c1cc2ccccn2c1)N1CCC[C@H](c2ccn[nH]2)C1	174306254	KZPLOVGOKSTNEU-ZDUSSCGKSA-N	294.358	2.682	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C	239352139	ABGKOUBIHOFNHY-XDQVBPFNSA-N	294.439	2.644	0	50	CFAA	
Cc1ccsc1CCNc1cc([C@H]2C[C@H](N)C2)ncn1	220731816	WPGBYBLHXFDSDN-TXEJJXNPSA-N	288.420	2.706	0	50	CFAA	
CC[C@H](NC(=O)c1nccc2ccccc12)c1ccnn1C	426401732	LCLCHJTUMABGRK-AWEZNQCLSA-N	294.358	2.849	0	50	CFAA	
O=C(NCc1ccsc1)c1ccc(O)cc1F	181134066	WSSBJYWKYTXCDJ-UHFFFAOYSA-N	251.282	2.523	0	50	CFAA	
Cc1nc(N)cc(N2CCC[C@H](OCc3ccccc3)C2)n1	91872293	XLAGHRBBKXDCNV-HNNXBMFYSA-N	298.390	2.553	0	50	CFAA	
C[C@@H](c1ccc(-c2ncccc2CN)cc1)N(C)C	426647421	XQWAZXXVVBVIBX-LBPRGKRZSA-N	255.365	2.830	0	50	CFAA	
Cn1ccnc1[C@H]1N(C(=O)CC2CCCC2)CC1(C)C	295324166	AADHXUYHSFBKDN-CQSZACIVSA-N	275.396	2.910	0	50	CFAA	
Cc1nn(C)c2nc(N(C)CC[C@@H]3CCCCO3)sc12	95506352	MIYPTLQQBKYCKS-NSHDSACASA-N	294.424	2.734	0	50	CFAA	
C[C@@H](NC[C@@H](O)Cn1cccn1)c1ccc2ccccc2c1	181507704	FJQMOSMNJOJJOC-RDTXWAMCSA-N	295.386	2.748	0	50	CFAA	
Cc1nn(C)c(C)c1CN(Cc1cncn1C1CC1)C1CC1	244788083	QJCBNYZLDKXTAZ-UHFFFAOYSA-N	299.422	2.733	0	50	CFAA	
O=C(O)[C@@H](O)c1c(Cl)ccc(Cl)c1OC(F)F	263623354	GTIXFIWCVXMHIM-LURJTMIESA-N	287.045	2.713	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)c2sccc2Cl)C1	285294885	KPXHVXRVLQJDCV-MRVPVSSYSA-N	259.758	2.653	0	50	CFAA	
O=C([C@@H]1CC12CCNCC2)N1CC=C(c2ccccc2)CC1	299781424	WDNHHERBDLPRPK-KRWDZBQOSA-N	296.414	2.692	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(C(=O)c2ccc3c(c2)CCC3)C1	296991058	PSIKEPQFHUHHRB-INIZCTEOSA-N	287.403	2.798	0	50	CFAA	
C=Cc1ccc(NC(=O)N2CCC[C@H](OC)C2)cc1	299763379	VCLLRRQJDAEGRZ-AWEZNQCLSA-N	260.337	2.972	0	50	CFAA	
CC[C@H](NC(=O)c1nc(C)c[nH]1)c1ccc(F)cc1	584896310	BMRISCBWZBATHF-LBPRGKRZSA-N	261.300	2.738	0	50	CFAA	
CCn1nc(C)c([C@H](C)NC(=O)c2oc(C)nc2C)c1C	584884941	WFMHDHSWOIXYJX-QMMMGPOBSA-N	290.367	2.616	0	50	CFAA	
Cc1nonc1CN1CCC2(CCc3ccccc32)CC1	670445216	YRGYKFDIESMLGZ-UHFFFAOYSA-N	283.375	2.858	0	50	CFAA	
Cc1cc(N)cc(C)c1OCC(=O)OC(C)(C)C	1875360534	DBMONRDNPOOAGT-UHFFFAOYSA-N	251.326	2.606	0	50	CFAA	
CC(=O)N1CCc2ccsc2[C@H]1c1cscn1	1875321773	UZKIEKGTJGZGQK-LLVKDONJSA-N	264.375	2.699	0	50	CFAA	
COCC(C)(C)N(C)C(=O)c1c(C)cccc1OC	952984913	CNPVEICIADPUDL-UHFFFAOYSA-N	265.353	2.501	0	50	CFAA	
CCC[C@]1(CO)CCN(Cc2c(C)cccc2C)C[C@H]1O	1529101984	SRZFGALLDQTJDE-QZTJIDSGSA-N	291.435	2.649	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2C2CCCCC2)C1	247248164	YDKCQXBLCJDOID-MGPQQGTHSA-N	279.380	2.526	0	50	CFAA	
CCN1CCC[C@H](N[C@H]2C[C@@H](CO)C2)c2ccccc21	1775985463	JAOXLOCFEYOBIX-LZWOXQAQSA-N	274.408	2.708	0	50	CFAA	
C[C@@H]1CCN(C(=O)C[C@H]2CCCC(C)(C)C2)[C@H](C(N)=O)C1	408371653	CJXYCDZRDCYOPC-MCIONIFRSA-N	294.439	2.705	0	50	CFAA	
COCCOCCOc1cccc(-c2ccncc2)c1	408525282	TYPZIEYKMQBMTR-UHFFFAOYSA-N	273.332	2.790	0	50	CFAA	
COc1cc(CNC[C@H]2CCCN2C)ccc1OC(C)C	221157732	DXCZFJCADJLELH-OAHLLOKOSA-N	292.423	2.666	0	50	CFAA	
Cc1nc2ccnn2c(C)c1C(=O)N1C[C@@H](C)CC[C@@H]1C	270451932	CIIHYIDOADUCAC-QWRGUYRKSA-N	286.379	2.607	0	50	CFAA	
COC(=O)c1cc(Br)oc1Br	38537657	FZPNRTSFOSRSHI-UHFFFAOYSA-N	283.903	2.591	0	50	CFAA	in-vitro
Cc1cc(C(=O)Nc2cnn(CC(C)C)c2)ns1	278556166	IWBUKKDZAIEYCC-UHFFFAOYSA-N	264.354	2.556	0	50	CFAA	
C/C=C/C[C@H](NC(=O)c1ccc(C)c(F)c1)C(=O)OCC	170596561	QOPCIFOWMJVPMN-YVZNUBBCSA-N	293.338	2.762	0	50	CFAA	
CC[C@@H](NC(=O)c1coc2cccc(O)c12)[C@H](O)C(C)C	585132440	WVOJGMYQHRXWFZ-IAQYHMDHSA-N	291.347	2.664	0	50	CFAA	
Cc1cc(C(=O)Nc2c(C)cnn2C2CCCC2)no1	1506419093	XGZUFCANDGHSLU-UHFFFAOYSA-N	274.324	2.855	0	50	CFAA	
COc1ncccc1-c1nccn1[C@@H]1CCSC1	1875243294	ZRPUBQMFSGDVQG-SNVBAGLBSA-N	261.350	2.632	0	50	CFAA	
C[C@H](c1cnn(C)c1)n1ccnc1-c1cccs1	1875244639	XIJPVHLZFJQXQL-SNVBAGLBSA-N	258.350	2.954	0	50	CFAA	
Cc1cc(CNC2CC(c3ccncc3)C2)ccn1	1616032736	WQZKTRVOVXTJFG-UHFFFAOYSA-N	253.349	2.821	0	50	CFAA	
O=C(c1cnc(NCc2ccccc2)nc1)C1CCOCC1	1772808981	HWFCJSFBNATXJV-UHFFFAOYSA-N	297.358	2.698	0	50	CFAA	
CCCNC(=O)c1cccc(NC(=O)c2ccco2)c1	12138353	FMCLHNGAMXHAEG-UHFFFAOYSA-N	272.304	2.672	0	50	CFAA	
CC[C@@H](Oc1ccc(C)cc1)C(=O)N1C[C@H](C)O[C@H](C)C1	13745212	GXDCYRWWANQRPZ-IJEWVQPXSA-N	291.391	2.788	0	50	CFAA	
CCCCC(=O)N1CCN(Cc2ccc(C)cc2)CC1	16604618	LNUXHCZFBHPROG-UHFFFAOYSA-N	274.408	2.829	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(C(=O)O)ccc2C1	16697170	UHOIFEOHBGCPHE-UHFFFAOYSA-N	277.320	2.678	0	50	CFAA	
CN(C)CCN(C)Cc1ccc(F)c(Br)c1	19606997	BWMXLZXVDNEWPX-UHFFFAOYSA-N	289.192	2.582	0	50	CFAA	
CCc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1	19842373	KWJABDGVKBQOFW-UHFFFAOYSA-N	295.430	2.962	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC2(CCCNC2)CC1	169804484	MJFCNYBRYLRKQG-UHFFFAOYSA-N	288.391	2.789	0	50	CFAA	
Cc1ccc(CN2CCC[C@]3(CCc4c[nH]nc43)C2)o1	1857694450	OSGLKTGVIOTERI-INIZCTEOSA-N	271.364	2.791	0	50	CFAA	
CC(C)(C)c1cc(CN(CCO)Cc2ccccc2)no1	225676475	HAGNFTZTSPPPMA-UHFFFAOYSA-N	288.391	2.967	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CC[C@@H](C)[C@H]1C	245788115	NEWFHIREERAWPC-GIPNMCIBSA-N	263.385	2.777	0	50	CFAA	
C[C@H]1CCCC[C@H]1OCC(=O)Nc1cc(C(=O)O)cs1	579789571	VQTNHUQNTRPXGT-GXSJLCMTSA-N	297.376	2.980	0	50	CFAA	
Cc1ccc2c(c1)CC[C@H](C(=O)Nc1nccn1C1CC1)O2	839939729	WEAFITRQKBVPKE-OAHLLOKOSA-N	297.358	2.859	0	50	CFAA	
C(=C/C1CC1)\CNc1ccc2nnc(-c3ccccn3)n2n1	1119959273	OQQGGHYKTHOSFO-ONEGZZNKSA-N	292.346	2.564	0	50	CFAA	
CNCc1nnc(N(C)Cc2cc3ccccc3s2)o1	1772705995	NYCNFBDMZLFKFZ-UHFFFAOYSA-N	288.376	2.640	0	50	CFAA	
Cc1ccccc1NC(=O)NC1CCN(C(C)C)CC1	6731209	QXJVLHHCSUQNQF-UHFFFAOYSA-N	275.396	2.989	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2ccc(O)cc2F)ccn1	703129973	VAUGXTDESKANHF-UHFFFAOYSA-N	274.295	2.507	0	50	CFAA	
OC[C@@]12C[C@@H]1CN(c1ncc(C(F)(F)F)cc1Cl)C2	782403690	RCTIHJIZHLVRDH-KCJUWKMLSA-N	292.688	2.572	0	50	CFAA	
Oc1nc2ccccc2n1CCCN1CCC(F)CC1	880241174	FJJBTELOURDANJ-UHFFFAOYSA-N	277.343	2.566	0	50	CFAA	
C[C@@H](c1ccccc1)n1c(S)nnc1-c1cnccn1	6166398	RIIZUAIQADLACE-JTQLQIEISA-N	283.360	2.633	0	50	CFAA	
COc1ccc2ccccc2c1[C@@H](O)c1nccn1C	143570	YEHUPQKRHHAPKB-OAHLLOKOSA-N	268.316	2.664	0	50	CFAA	
COc1ccc(C(=O)OCCN(C)Cc2ccccc2)cc1	174323	WPYZGURVLDJNNY-UHFFFAOYSA-N	299.370	2.984	0	50	CFAA	
CN1C(c2ccccc2)=C[C@@H](c2ccccc2)n2nnnc21	209015	AKOWKSLDMJHIMI-INIZCTEOSA-N	289.342	2.753	0	50	CFAA	
CCCC(=O)Nc1cccc(C(=O)NCC(C)C)c1	367719	PYLMJNLZMFCANH-UHFFFAOYSA-N	262.353	2.811	0	50	CFAA	
CCOC(=O)c1c(NC(=O)OC)sc(C)c1CC	442517	QDWSYLBWSANJPG-UHFFFAOYSA-N	271.338	2.974	0	50	CFAA	
C[C@H]1CN(C(=S)Nc2ccccc2F)C[C@H](C)O1	472842	FPYFVTODDGKILI-UWVGGRQHSA-N	268.357	2.632	0	50	CFAA	
Cc1ccc(NC2=NCC(=O)N2c2ccccc2)cc1	795892	TVZBWRGLKCVOKW-UHFFFAOYSA-N	265.316	2.810	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)CCCO3)CC1	2356140433	IWMXIZUQSXRKJT-SHTZXODSSA-N	289.375	2.699	0	50	CFAA	
COC(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C	4287366	JWTYDRKOSWALHD-GFCCVEGCSA-N	277.320	2.526	0	50	CFAA	
CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1	4513091	UCYIMTKBDYXAOO-UHFFFAOYSA-N	297.314	2.992	0	50	CFAA	
COc1cccc(OC)c1C(=O)NCc1ccccc1C	6702410	TYZHSYXKWLBBFP-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O	8990701	GXFLWIWAJYBOEM-LBPRGKRZSA-N	274.320	2.541	0	50	CFAA	
COCCN(Cc1ccccc1)C(=O)[C@H](F)C(F)(F)F	225471566	JIJWQTSJVGNTMT-NSHDSACASA-N	293.260	2.562	0	50	CFAA	
Cc1noc(C)c1C(C)(C)C(=O)NC1CCSCC1	225479939	HJBVUSTWCJBDAC-UHFFFAOYSA-N	282.409	2.581	0	50	CFAA	
c1ccc2c(Cc3nc([C@H]4CCCO4)no3)c[nH]c2c1	225598450	OFYVSHNQTLNCDV-CYBMUJFWSA-N	269.304	2.993	0	50	CFAA	
CC(C)(C)c1ccc(=O)n(Cc2csc(C3CC3)n2)n1	225518236	KDHITAHESMEMBB-UHFFFAOYSA-N	289.404	2.923	0	50	CFAA	
CO[C@@H]1CCN(C(=O)CO[C@@H]2CCC[C@H](C)C2)[C@@H](C)C1	225657477	JDBDFAXIRXLVEW-BYNSBNAKSA-N	283.412	2.608	0	50	CFAA	
Cc1nc(NCCC[Si](C)(C)C)c2cnn(C)c2n1	225812180	XTZHGZDNYKJIIE-UHFFFAOYSA-N	277.448	2.812	0	50	CFAA	
CCOC(=O)CCCOc1ccc(C(C)=O)cc1	26480402	VIBMSNLNURQOFL-UHFFFAOYSA-N	250.294	2.611	0	50	CFAA	
CC[C@H](C)NC(=O)C1CCN(Cc2ccccc2F)CC1	20100513	UICMXMJIQPFNHL-ZDUSSCGKSA-N	292.398	2.952	0	50	CFAA	
COc1cccc(Cc2nc(Cc3ccccc3)n[nH]2)c1	65385448	HBTVAPCRNBEWEU-UHFFFAOYSA-N	279.343	2.995	0	50	CFAA	
CSCC[C@@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21	65382733	ZANFDWTXFBVUNS-SECBINFHSA-N	265.382	2.856	0	50	CFAA	
Cc1cccc(-c2ccccc2C(=O)Nn2cnnc2)c1	67541607	OEDCEZXGDUBTMT-UHFFFAOYSA-N	278.315	2.637	0	50	CFAA	
CO[C@H]1CCCN(C(=O)c2ccccc2SC)C1	171122993	GCKUFJKXYGBQCZ-NSHDSACASA-N	265.378	2.660	0	50	CFAA	
O[C@@H](c1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	20791753	MLWIPELGYZQEMS-MOPGFXCFSA-N	297.398	2.836	0	50	CFAA	
C[Si](C)(C)CCCNS(=O)(=O)c1cccc(F)c1	252486440	HLGSRBNJQZXSNE-UHFFFAOYSA-N	289.448	2.832	0	50	CFAA	
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	57401	VRYMTAVOXVTQEF-UHFFFAOYSA-N	279.380	2.984	0	50	CFAA	biogenic,world
CCOc1ccc(CN2CCC[C@@]23CCOC3)cc1F	367048309	TUBGVDVKEMZXPX-INIZCTEOSA-N	279.355	2.979	0	50	CFAA	
CC(C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1	72116018	WCDXHRRXPXBCSL-UHFFFAOYSA-N	276.380	2.754	0	50	CFAA	
Cc1cc(NCCc2ccc(O)cc2)n2nc(C)cc2n1	72419589	PJQKIBCVZWCNJF-UHFFFAOYSA-N	282.347	2.706	0	50	CFAA	
O=C(c1n[nH]c2c1CCC2)N1CC[C@H]1c1ccc(F)cc1	216404472	VFBYQBIMNAKFPN-AWEZNQCLSA-N	285.322	2.625	0	50	CFAA	
C[C@@H](CN1CCC(c2ccncn2)CC1)C(F)(F)F	215377346	DNILYHFGYMBXEI-JTQLQIEISA-N	273.302	2.854	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)c1F	71746528	OQRBEZODPLDBQP-QZHINBJYSA-N	293.313	2.523	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)N[C@@H]2CC23CCOCC3)CC1	335357400	HLKOENRWCDFEOR-UONOGXRCSA-N	263.381	2.808	0	50	CFAA	
Cc1nnc(SCCNc2ccc3cc[nH]c3n2)s1	72173894	CIOGEGJZFQCQRP-UHFFFAOYSA-N	291.405	2.927	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)[C@@H]1C[C@H]1C	239782585	CPLGFGVZGNQBRG-LGWLGOQQSA-N	284.403	2.785	0	50	CFAA	
CC[C@@H](C(=O)O)N1CC[C@H](Oc2ccccc2Cl)C1	263575212	ORMNBBVOPQWLNT-JQWIXIFHSA-N	283.755	2.656	0	50	CFAA	
COCCN(CC1CC1)C(=O)N[C@H](C)c1cccs1	426505595	BFPWPUUIWYHFTI-LLVKDONJSA-N	282.409	2.877	0	50	CFAA	
CC(C)Cc1cc(Cn2cc(-c3nccs3)nn2)no1	95362277	WIJMJUPPHADHGQ-UHFFFAOYSA-N	289.364	2.636	0	50	CFAA	
O=C1OC[C@H](c2ccccc2)N1Cc1ccncc1	95520839	UBUCOVPMTIMZKS-CQSZACIVSA-N	254.289	2.775	0	50	CFAA	
Cc1cnc(CN(C)C(=O)N[C@H](C)C2CCCCC2)[nH]1	534670157	BTHKTQFIGSQKSK-GFCCVEGCSA-N	278.400	2.828	0	50	CFAA	
C[C@H]1C[C@@H](N2CCCCC2=O)CN(C(=O)OC(C)(C)C)C1	396144473	ZLMTVLKHOXIDCJ-QWHCGFSZSA-N	296.411	2.644	0	50	CFAA	
CC(C)c1cnc(NC[C@@H](C(C)C)N(C)C)nc1	584884644	MWSDWUDQSSVILD-ZDUSSCGKSA-N	250.390	2.598	0	50	CFAA	
CCOc1ccc(I)cc1C=O	585672363	BXHADEAJEKCFGM-UHFFFAOYSA-N	276.073	2.502	0	50	CFAA	
CC(=O)NC(C)(C)C[C@H](C)N1CCC2(CCCC2)C1	670444044	XZMCBZWNJRRCOU-ZDUSSCGKSA-N	266.429	2.946	0	50	CFAA	
Cc1cccc(C(=O)N2c3ccncc3N3CC[C@H]2C3)c1	1875273834	TXTHTFZDWXBBFQ-AWEZNQCLSA-N	279.343	2.629	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)NN1C[C@@H]2CCC[C@H]2C1	1875296615	GEIZPJQTOYOVEW-IUCAKERBSA-N	298.749	2.643	0	50	CFAA	
C[C@H](C(=O)N(C)CCCCC(=O)O)c1c(F)cccc1F	1875286325	ONFNMIFPJFFVFF-JTQLQIEISA-N	299.317	2.782	0	50	CFAA	
c1cc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2cn1	1875381428	UXZOOMNVDZNEDZ-CRAIPNDOSA-N	254.333	2.708	0	50	CFAA	
CCS(=O)(=O)/C=C/C(=O)Nc1ccc(C(C)C)cc1	1875381598	ANHXJBUXEYNLJC-MDZDMXLPSA-N	281.377	2.697	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](c2ccccc2OC)CC1	1338394483	LKAJOUORYCTBSP-CYBMUJFWSA-N	259.349	2.977	0	50	CFAA	
COc1ccnc(N2C[C@H](C3CC3)C[C@@H]2C2CC2)n1	896373264	WXJAICJADVKPTP-CHWSQXEVSA-N	259.353	2.500	0	50	CFAA	
CN(Cc1nc2ccccc2[nH]1)C(=O)CCCC1(C)N=N1	1775984797	DBXACSIXNGQELJ-UHFFFAOYSA-N	285.351	2.874	0	50	CFAA	
C=CC(=O)NC[C@@]1(c2ccc(F)cc2F)C[C@H]1C	1775998009	YGIYCQJGUYSPAW-OTYXRUKQSA-N	251.276	2.545	0	50	CFAA	
CC(C)[C@H](NCCC(=O)O)c1ccc(F)c(F)c1	1776002724	ZRCHLDLCBLHYIL-ZDUSSCGKSA-N	257.280	2.726	0	50	CFAA	
O=C(O)[C@@H]1CCCCCCN1C(=O)Cc1ccsc1	302389509	UUVRSGLCVCKRJV-LBPRGKRZSA-N	281.377	2.537	0	50	CFAA	
CCCc1cc(NC(=O)[C@@H]2CCCO[C@@H]2CC)n(C)n1	277632942	LCMYPNOKKFZQAD-CHWSQXEVSA-N	279.384	2.516	0	50	CFAA	
O=C(NC1(Cc2cccc(F)c2)CCC1)C1CCOCC1	187546792	NMRLSHFVAIJYPE-UHFFFAOYSA-N	291.366	2.834	0	50	CFAA	
CO[C@H]1CN(C(=O)CSCCC(C)C)CC[C@@H]1C	187944166	XSSAWHKLFUPBLA-STQMWFEESA-N	273.442	2.649	0	50	CFAA	
C[C@H](CNC(=O)Nc1ncccc1F)Oc1ccccc1	193950923	OPBHHHWSBQEVRO-LLVKDONJSA-N	289.310	2.810	0	50	CFAA	
Cc1nc2cc(C(=O)Nc3cnn(C)c3C)ccc2s1	1529182242	YUYCFLDWMOFKSN-UHFFFAOYSA-N	286.360	2.899	0	50	CFAA	
Cc1nn(C(C)C)cc1C(=O)N(C)Cc1ccoc1C	583880680	GUGUIZGBLXBNOU-UHFFFAOYSA-N	275.352	2.946	0	50	CFAA	
COc1ccccc1-c1ccc(N2C[C@H]3C[C@]3(C)C2)nn1	1772813954	CHYLEVJEUONYLV-SJKOYZFVSA-N	281.359	2.998	0	50	CFAA	
CC(=O)c1cnc(NCc2cc(-c3ccco3)on2)nc1C	1772702121	UNPIIZRHFTVFBP-UHFFFAOYSA-N	298.302	2.848	0	50	CFAA	
CC[C@@H](Nc1nnc(CN)o1)C12CC3CC(CC(C3)C1)C2	1772709006	HDDTWTMHCRISMM-RRHJKOLHSA-N	290.411	2.935	0	50	CFAA	
O=C(c1nccs1)n1c2c([nH]c1=S)CCCC2	13208709	XVKKEOQMBDEJMF-UHFFFAOYSA-N	265.363	2.569	0	50	CFAA	
CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCOCC1	13331971	KEQVTWTXBGUPEZ-CQSZACIVSA-N	297.782	2.665	0	50	CFAA	
CCCCCCNC(=O)[C@H]1CC(=O)O[C@H]1c1ccccc1	15635910	DLSBNYMQEOKXLI-HOCLYGCPSA-N	289.375	2.987	0	50	CFAA	
FC1(F)CCN(c2cc(Br)ccn2)C1	169725473	DLJZAQMMBKFAHN-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
CCC(=O)N1CCCN(Cc2ccccc2)CCC1	1775988576	YUHUZLHKQHMSTI-UHFFFAOYSA-N	260.381	2.521	0	50	CFAA	
O=C1NCCC[C@@H]1n1ccnc1-c1ccc2cccnc2c1	1857704030	ANHQGDRLFLEMAR-HNNXBMFYSA-N	292.342	2.549	0	50	CFAA	
c1cncc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)c1	1857718748	RJWJOSHCPNSWQW-MELADBBJSA-N	255.321	2.513	0	50	CFAA	
Cc1cc(O)cc(C)c1-c1nccn1C[C@H]1CCN(C)C1	1875245453	ANGSUWPJGQRUMT-AWEZNQCLSA-N	285.391	2.824	0	50	CFAA	
O=C(O)[C@@H]1CCCN1Cc1ccccc1Oc1cccnc1	262681769	WJXIAIOQPRMWKA-HNNXBMFYSA-N	298.342	2.923	0	50	CFAA	
Cc1cc(F)ccc1NS(=O)(=O)c1ccccc1	6742188	DQHJVEAZLWHUOH-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
CC(C)(CC(=O)N1CCC(CC(=O)O)CC1)C(F)(F)F	262843687	AXFODUDNTYRLGV-UHFFFAOYSA-N	295.301	2.678	0	50	CFAA	
Cc1nc([C@](C)(NCc2ccccc2)C2CC2)no1	433303922	LWNJYCRUGVHHPM-OAHLLOKOSA-N	257.337	2.793	0	50	CFAA	
Cc1cc(F)c(F)cc1C(=O)n1nnc2ccccc21	54211	OAMZEOYYWCCFRT-UHFFFAOYSA-N	273.242	2.706	0	50	CFAA	
O=C(c1cccnc1)N1CCS[C@@H]1c1ccccc1	208140	GIRNSJJUYVHOFY-OAHLLOKOSA-N	270.357	2.969	0	50	CFAA	
COc1ccc2[nH]cc(CCNC(=O)c3cccnc3)c2c1	94203	JAXFNBSXSXDREO-UHFFFAOYSA-N	295.342	2.544	0	50	CFAA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	101178	BNGKTBVBWYCKAF-SNVBAGLBSA-N	273.785	2.761	0	50	CFAA	
Cc1c(Cl)cccc1NC(=S)N1CCN(C)CC1	306158	PWERCBGPQHGRKG-UHFFFAOYSA-N	283.828	2.593	0	50	CFAA	
Cc1cc(C(=O)Oc2ccccc2C(=O)O)c(C)o1	446307	BMKCLZOCRZROOA-UHFFFAOYSA-N	260.245	2.814	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1	448443	JHWMESYRRDYLQA-UHFFFAOYSA-N	271.320	2.537	0	50	CFAA	
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	2146973	HMUJXQRRKBLVOO-AWEZNQCLSA-N	286.283	2.813	0	50	CFAA	biogenic,in-vivo
COCCCN1CC[C@@H](c2ccccc2)CCC1=O	2356142647	BDLPSONMTAQWQY-HNNXBMFYSA-N	261.365	2.819	0	50	CFAA	
Cn1nnc2cc(NC(=O)Nc3ccccc3)ccc21	2837152	PDFXEQRZWIOWCI-UHFFFAOYSA-N	267.292	2.612	0	50	CFAA	
COc1cccc(NC(=O)COc2ccc(C=O)cc2)c1	2860471	HDJJHGZLZYIERG-UHFFFAOYSA-N	285.299	2.525	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(F)cc1	4723594	MGXRBNVANKDOMA-VXGBXAGGSA-N	265.284	2.655	0	50	CFAA	
CCC(=O)N[C@@H](C)c1nc(-c2ccc(Cl)cc2)no1	4998122	ZWPPLLQURUCSGD-QMMMGPOBSA-N	279.727	2.977	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1CCCO1	6740970	VBXICPNKSKXZMQ-SKDRFNHKSA-N	253.729	2.637	0	50	CFAA	
CCOC(=O)COc1ccc(Cl)c2cccnc12	6941030	JEMXUSHXYOXNFL-UHFFFAOYSA-N	265.696	2.830	0	50	CFAA	
Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)[C@H](C)O)ccc1F	102431112	FDVZGKOUHUPWOT-MHEUCROKSA-N	291.366	2.752	0	50	CFAA	
Cc1ccc(CN2CCN(CC(C)(C)C)[C@@H](CCO)C2)o1	20780539	HSKPZJONQZQRCA-HNNXBMFYSA-N	294.439	2.503	0	50	CFAA	
C/C=C/C=C/C(=O)Nc1ccc2nc(S)[nH]c2c1	135513920	FFNVCZMXDZXBDG-MQQKCMAXSA-N	259.334	2.922	0	50	CFAA	
COc1ncc(-c2ccc3cccc(OC)c3n2)cn1	20865059	MAMAENQGKRWCMH-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
C[C@H](CS(C)(=O)=O)N[C@H](C)c1cc2cccc(F)c2o1	353363556	MLCYZSDMZWIDOR-NXEZZACHSA-N	299.367	2.656	0	50	CFAA	
CC[C@H](CO)N(Cc1cccs1)Cc1cc(C)nn1C	63856618	BURGDURPMYWXGW-CYBMUJFWSA-N	293.436	2.563	0	50	CFAA	
Cc1cc(N(C)C[C@H]2CCCCO2)nc(-c2cccnc2)n1	65488940	STLWOZPVPUTJJX-OAHLLOKOSA-N	298.390	2.852	0	50	CFAA	
O=c1c2ccccc2nc(S)n1CCC1CCC1	122502644	BKUKIPSMIHVHNC-UHFFFAOYSA-N	260.362	2.875	0	50	CFAA	
COc1cccc(OC)c1OCCCCN1CCCC1	2931693	CCCLIUYHOSIBKD-UHFFFAOYSA-N	279.380	2.959	0	50	CFAA	
Cc1csc2c(N3CC(c4cccnc4)C3)ncnc12	71764193	ZNPLCUHMXQIKSZ-UHFFFAOYSA-N	282.372	2.999	0	50	CFAA	
O=C(C[C@H]1CCOc2ccccc21)N=c1cc(C2CC2)[nH][nH]1	329493543	CVKNGYINOQDSHY-GFCCVEGCSA-N	297.358	2.604	0	50	CFAA	
CC(C)c1cc(NC[C@@H](O)c2ccccc2)n2nccc2n1	72475028	KRWNVWMDYLUTER-OAHLLOKOSA-N	296.374	2.998	0	50	CFAA	
Cc1cc(F)cc(NC(=O)N2CC[C@@H](N3CCCC3)C2)c1	152998241	WNQYJENKKMQAOD-OAHLLOKOSA-N	291.370	2.836	0	50	CFAA	
c1cc2c(cc1-c1noc([C@H]3CCCCO3)n1)CCO2	154742859	WASLCIMEZXNNMI-CYBMUJFWSA-N	272.304	2.913	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2Cc2cccnc2N)no1	215551664	ULDWWXIVSNFKEO-AWEZNQCLSA-N	272.352	2.687	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CCC[C@H]1CN	237613726	BJJHQILCEBBQIP-LBPRGKRZSA-N	293.436	2.672	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)nc1	336206541	VDCRNXDPWXABIJ-CQSZACIVSA-N	282.343	2.720	0	50	CFAA	
CCc1ccc(CSc2ncnc3[nH]cnc23)nc1	338554497	VUANSOGVQPFGOI-UHFFFAOYSA-N	271.349	2.603	0	50	CFAA	
C[C@H]1CN(C(=O)c2onc3c2CCCC3)CCC1(F)F	614979720	UCJIWSQVDIHQNR-VIFPVBQESA-N	284.306	2.671	0	50	CFAA	
COC(=O)c1ccc2nc(SCC(F)F)oc2c1	609751373	CSUAFNWYILMUKN-UHFFFAOYSA-N	273.260	2.972	0	50	CFAA	
CCC[C@]1(NC(=O)c2cnc(C(C)C)s2)CCOC1	287795802	JIKOKKGNLLDJCA-AWEZNQCLSA-N	282.409	2.956	0	50	CFAA	
CCc1nc(NC[C@@H](CO)Cc2ccsc2)ncc1C	426412143	CPYSIXPUJYEHAV-ZDUSSCGKSA-N	291.420	2.672	0	50	CFAA	
CC1(CC23CC=CCC2(CO)CC=CC3)OCCO1	45071539	FGKPVWKFLMFYPJ-UHFFFAOYSA-N	264.365	2.805	0	50	CFAA	
Fc1cc(Br)cc(N2CCOCC2)c1F	144103990	TUYFFDACBXICHR-UHFFFAOYSA-N	278.096	2.564	0	50	CFAA	
CC[C@@H](NCc1conc1C)c1ccc2c(c1)OCCO2	293658441	SZUJTFOKCLPSQO-CQSZACIVSA-N	288.347	2.995	0	50	CFAA	
Fc1ccc(-n2cc(CN[C@@H]3CCCSC3)cn2)cc1	344714677	FFSMCCZHWXDFOW-CQSZACIVSA-N	291.395	2.997	0	50	CFAA	
CC[C@@H]1CCCC[C@H]1OCC(=O)Nc1nocc1C	184745797	UDJAPGJHBOWFRD-VXGBXAGGSA-N	266.341	2.907	0	50	CFAA	
COc1ccnc(NC(=O)Oc2ccc(F)cc2)c1	263625315	YRBXEZNXLGEXEI-UHFFFAOYSA-N	262.240	2.840	0	50	CFAA	
COCCN(CC1CC1)[C@H](C)C(=O)Nc1ccc(F)cc1	299799600	SVPLYXBAFCRKBL-GFCCVEGCSA-N	294.370	2.511	0	50	CFAA	
CN1C[C@@H]2CCC[C@H]1CN(c1nc3ccccc3o1)C2	823806663	AXNCQSQJLHLRKV-STQMWFEESA-N	271.364	2.748	0	50	CFAA	
CC[C@H](C(=O)NC(C)(C)c1ccc(OC)cc1)N(C)CC	822549786	IATZBYLRBFGJTH-OAHLLOKOSA-N	292.423	2.777	0	50	CFAA	
CCCOc1cccc(-c2cn(Cc3ccon3)nn2)c1	585134176	GQQHQALNNAKXIY-UHFFFAOYSA-N	284.319	2.770	0	50	CFAA	
Cc1nonc1CN(C)Cc1nc2ccc(Cl)cc2[nH]1	670466618	JEENEOWWTICKJD-UHFFFAOYSA-N	291.742	2.540	0	50	CFAA	
CN(CCc1nc2ccc(F)cc2[nH]1)C[C@H]1CCCOC1	670439153	QGAPBDUWJKCLRY-GFCCVEGCSA-N	291.370	2.603	0	50	CFAA	
C[C@@H]1CCC(C)(C)N1C(=O)NOCCC(F)(F)F	864095503	OMEGXLBMVWGJJD-MRVPVSSYSA-N	268.279	2.843	0	50	CFAA	
Clc1cccn2c(I)cnc12	66054882	GHJBGRCCZSJCCW-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)n1ncc2cc(Br)cnc21	66054381	OJBWUSKWFSCYOG-UHFFFAOYSA-N	298.140	2.977	0	50	CFAA	in-vitro
Cc1cc(NC(=O)N[C@@H]2CCCc3cccnc32)on1	1875271345	PWVLZSAAQOCHAW-LLVKDONJSA-N	272.308	2.577	0	50	CFAA	
O=C1COc2cc(Nc3ncnc4ccsc34)ccc2N1	1875337205	QIDWBCBFDJWBKD-UHFFFAOYSA-N	298.327	2.766	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]2(CCCCN2)C1	72194297	UIUSKKZCVNFIMH-AWEZNQCLSA-N	254.374	2.530	0	50	CFAA	in-vitro
CC1(C)C[C@H](c2ccccc2)CN1C(=O)c1cnnc(O)c1	885232012	KBTGNWQIXXNKTI-AWEZNQCLSA-N	297.358	2.591	0	50	CFAA	
Cc1conc1CNC(=O)C[C@H]1CCCC[C@@H]1C	1334856738	IEJNGGVGYDTNES-CMPLNLGQSA-N	250.342	2.816	0	50	CFAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2ccn[nH]2)C1	245387312	WFGSCKDEJAKKDW-XUXIUFHCSA-N	273.380	2.552	0	50	CFAA	
CCn1ncc(NC(=O)c2cc(F)cc(F)c2)c1C	1303267102	KFKDBUYEVKQKAI-UHFFFAOYSA-N	265.263	2.742	0	50	CFAA	
Cc1[nH]c2ccc(C(=O)N[C@H]3C[C@H]4OCC[C@@H]34)cc2c1C	1565509610	IGTNKNXCLFUGSN-VBNZEHGJSA-N	284.359	2.692	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H]2NC(=O)N[C@@H]1CCO[C@H](C)C1	271244327	IYDCHJBAKZGLBJ-XPKDYRNWSA-N	288.391	2.849	0	50	CFAA	
COc1cccc(-c2c[nH]nc2[C@H]2CCCNC2)c1	96951879	XZWLUFYTSDZIQZ-LBPRGKRZSA-N	257.337	2.552	0	50	CFAA	
C[C@@]1(CCCO)CCCN1C(=O)Nc1ccsc1	272978880	LRIODKJPXQXZMI-ZDUSSCGKSA-N	268.382	2.907	0	50	CFAA	
O=C([C@H]1C[C@H]1c1ccc(F)c(F)c1)N1CCCCO1	170603961	QEWCRFFRVIEUDK-QWRGUYRKSA-N	267.275	2.622	0	50	CFAA	
CC[C@H](C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1	634612422	YCRHSUDJJBJXNH-ZETCQYMHSA-N	286.257	2.634	0	50	CFAA	
CN(CCC1CCCCC1)C(=O)c1ccc(C(=O)O)nc1	190630495	KSTIFLPMJFYLFN-UHFFFAOYSA-N	290.363	2.822	0	50	CFAA	
O=C(N=c1cc(C2CCCCCC2)[nH][nH]1)[C@H]1CC1(F)F	648961286	HURPOJXTKRXVIH-SNVBAGLBSA-N	283.322	2.863	0	50	CFAA	
CCn1nc(CN2CCC(C3(O)CC3)CC2)c2ccccc21	651878133	XJMSMZMRQVLJRB-UHFFFAOYSA-N	299.418	2.793	0	50	CFAA	
Cc1ccnc(Cn2nc(C)c([C@H]3CCCC(=O)N3)c2C)c1	664094952	GJHATDQWRRDRBA-OAHLLOKOSA-N	298.390	2.593	0	50	CFAA	
COc1cccc(Cn2nc(C3CC3)ccc2=O)c1Cl	664029034	BIJZMMBIOFBBEU-UHFFFAOYSA-N	290.750	2.831	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)Cc1c(C)noc1C	1506407891	LVONIIFHUNCGLO-UHFFFAOYSA-N	290.367	2.778	0	50	CFAA	
Cc1nc(CNC(=O)c2c(F)ccc(F)c2F)cs1	120130618	CISNXMQJRRTYJP-UHFFFAOYSA-N	286.278	2.799	0	50	CFAA	
CC(C)C(C(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O	381880179	ADNVIRMRPBHVMW-NSHDSACASA-N	273.373	2.893	0	50	CFAA	
CCn1cc(-c2nnc3n2C[C@@H](Cc2ccccc2)C3)cn1	1775981008	FXVFWNQVUDGDOD-AWEZNQCLSA-N	293.374	2.577	0	50	CFAA	
Cc1ncc(Cl)c(NCc2ccc(CN)cc2)n1	1772700407	DFHMIISCOBRSHO-UHFFFAOYSA-N	262.744	2.509	0	50	CFAA	
Cc1nc[nH]c1CN1CCO[C@H](CCc2ccccc2)C1	11663229	GKOCGXGYRGNIJO-MRXNPFEDSA-N	285.391	2.552	0	50	CFAA	
CNCc1ccc(OCc2ccc3c(c2)OCO3)cc1	15083756	XZHGGBAGGGVVQX-UHFFFAOYSA-N	271.316	2.714	0	50	CFAA	
CC(C)(C)C1CCC2(CC1)N[C@@H](C(=O)O)CS2	17724788	IWANRZGMMIQEEW-RUETXSTFSA-N	257.399	2.709	0	50	CFAA	
CC[C@H](CO)NC(=O)N[C@@H](C)c1cc2cccc(F)c2o1	225593274	WHPNEHQLCXGRMY-GXSJLCMTSA-N	294.326	2.703	0	50	CFAA	
C[C@H](C(=O)N1CC[C@H](N)C[C@@H]1C)c1cc2ccccc2o1	237504793	YVBBBFSQCWHIAM-OBJOEFQTSA-N	286.375	2.875	0	50	CFAA	
CCNC(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1	583650842	AGARFUXRPVPSSR-UHFFFAOYSA-N	286.379	2.547	0	50	CFAA	
CCCCOc1ccccc1CNCc1nonc1C	809744471	MPMIPTPDMLXBHP-UHFFFAOYSA-N	275.352	2.847	0	50	CFAA	
Fc1ccccc1CN=c1[nH]c(Cl)nc2[nH]ccc12	1875272125	KKKZFUCALDAITA-UHFFFAOYSA-N	276.702	2.784	0	50	CFAA	
O=C(Nc1ccc2nccnc2c1)N1CCCCC1	303134	GUCSKHRVTMWPFR-UHFFFAOYSA-N	256.309	2.648	0	50	CFAA	
O=C(c1cc(F)ccc1Cl)N1CCC[C@@]2(CCNC2)C1	223296085	CRXGSGUMPDFGOO-HNNXBMFYSA-N	296.773	2.695	0	50	CFAA	
C[C@@H]1CN(Cc2cnns2)C[C@@H](c2ccsc2)O1	253393927	NJNDCOMIULXTGK-SKDRFNHKSA-N	281.406	2.562	0	50	CFAA	
O=C(c1csc2c1CCCC2)N1Cc2c[nH]nc2C1	389172957	LOTWEZWDEPJTNV-UHFFFAOYSA-N	273.361	2.506	0	50	CFAA	
CC(C)Nc1ccc(-c2cccc3c2CNC3=O)cn1	904902244	NPNWODOUWHQJKH-UHFFFAOYSA-N	267.332	2.812	0	50	CFAA	
COc1ccc([C@H](C)CNC[C@@H]2CCC[C@H]2O)cc1	245343894	WHZXLODWUHMEOH-IVMMDQJWSA-N	263.381	2.549	0	50	CFAA	
CC(=O)c1ccc(NC(=O)CSC(C)C)cc1	41055	XIJWPRKMKKQMTP-UHFFFAOYSA-N	251.351	2.969	0	50	CFAA	
COc1cccc(C2=NN(C(C)=O)C3(CCCC3)O2)c1	178551	NZIXLCGCXWKQEL-UHFFFAOYSA-N	274.320	2.506	0	50	CFAA	
CCC[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	234266	MCRTVLJNXKXHBA-CHWSQXEVSA-N	258.321	2.608	0	50	CFAA	
CCOC(=O)[C@@H](CC)Oc1ccc2c(C)cc(=O)oc2c1	258290	IPCRGNPHHNBQCX-CYBMUJFWSA-N	290.315	2.822	0	50	CFAA	
CCc1cccc(C(=O)OC)c1I	397154	GNQXUEMTLFUXRY-UHFFFAOYSA-N	290.100	2.640	0	50	CFAA	
CCN(CC)C(=O)CN1C(=O)c2cccc3cccc1c23	470850	AGRSBXZXUXJEDI-UHFFFAOYSA-N	282.343	2.668	0	50	CFAA	
COc1ccccc1CCNCc1ccc2c(c1)OCO2	2483758	ZLYOEEDSXFIETO-UHFFFAOYSA-N	285.343	2.756	0	50	CFAA	
Cc1occc1C(=O)NC(=S)Nc1ccc(F)cc1	2532394	VXLDMYBEUKPAGR-UHFFFAOYSA-N	278.308	2.854	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)cc1	2884339	AEOHLSMFZWSNCZ-IUODEOHRSA-N	297.420	2.942	0	50	CFAA	
CCOC(OCC)[P@@](=O)(CN(CC)CC)OCC	3160270	JZRAVJNIFGYBNQ-GOSISDBHSA-N	281.333	2.957	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@H]1CCC(=O)O	4241181	BRQMDBOVDLUBAI-JTQLQIEISA-N	257.330	2.641	0	50	CFAA	
CC(C)(C)CC(=O)NC(=S)N1CCCCCC1	4367661	NRTWFHFDOAYOEX-UHFFFAOYSA-N	256.415	2.700	0	50	CFAA	
Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21	100004036	CLKIYIWKKBDFBS-UHFFFAOYSA-N	251.285	2.911	0	50	CFAA	
Cc1nc2c(s1)[C@@H](N(C)C(=O)C1CCOCC1)CCC2	110526055	SNFKZJPZVONJBI-ZDUSSCGKSA-N	294.420	2.714	0	50	CFAA	
O=C(O)C1CCN(c2nc3ccccc3s2)CC1	22215926	RSOHLDYQGWVCCJ-UHFFFAOYSA-N	262.334	2.597	0	50	CFAA	
Cc1cc(O)cc2c1O[C@](C)(CCC(=O)O)CC2	27645480	BNVXCCQXUZCRSR-AWEZNQCLSA-N	250.294	2.649	0	50	CFAA	in-vitro
Cc1cccc2c(=O)n(CC[C@H]3CCCCN3C)cnc12	32592961	OGPJTAZBRIUVHR-CQSZACIVSA-N	285.391	2.579	0	50	CFAA	
COc1ccc(Cc2noc([C@H]3CC[C@@H](C)O3)n2)cc1	129195497	BCSIVEQPNPNAJC-ZWNOBZJWSA-N	274.320	2.909	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc2C1	30678279	VYACEHZLOWZZEV-UHFFFAOYSA-N	283.349	2.740	0	50	CFAA	
CN(C)N1C(=O)[C@@](C)(c2ccccc2)c2ccccc21	71771433	RAWRRYXDMOWEOM-KRWDZBQOSA-N	266.344	2.816	0	50	CFAA	
C[C@H]1CN(C(=O)CCc2cc(Cl)cs2)C[C@H](C)N1	153841250	NDVNKIRJZPBOCA-UWVGGRQHSA-N	286.828	2.543	0	50	CFAA	
Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1c(C)noc1C	219740827	VWKGOUYBFMPLMV-JTQLQIEISA-N	291.376	2.864	0	50	CFAA	
CC(C)C[C@@H](NC(=O)[C@H](C)c1ccccc1F)C(=O)O	236793284	KQZKWIVMXSGJLO-ZWNOBZJWSA-N	281.327	2.545	0	50	CFAA	
Brc1ccc(CNCCCn2ccnc2)cc1	34778552	PASSYCVZGDJDTK-UHFFFAOYSA-N	294.196	2.826	0	50	CFAA	
CCc1ncsc1C(=O)N[C@](C)(CO)C1CCCCC1	157999412	SZBNDMXVINTUDZ-OAHLLOKOSA-N	296.436	2.767	0	50	CFAA	
CC(=O)NC1CCC(NCCc2cccc(Cl)c2)CC1	132389890	RIMLSEYUBNVFGN-UHFFFAOYSA-N	294.826	2.919	0	50	CFAA	
CCOc1cccc([C@@H](C)NCc2c(C)nnn2CC)c1	449108958	UNGWYXWLGZXBMZ-GFCCVEGCSA-N	288.395	2.856	0	50	CFAA	
CCN1CCN(Cc2ccc(CCC(C)(C)O)cc2)CC1	72408249	FGXIZBGSEZHAFZ-UHFFFAOYSA-N	290.451	2.528	0	50	CFAA	
Cc1nc(C(=O)N[C@]2(C)CCCC[C@@H]2C)c(C)o1	334761130	IUIOWLYGMDMLCN-LKFCYVNXSA-N	250.342	2.990	0	50	CFAA	
C[C@@H](N[C@@H]1CCC[C@H]1O)c1ccc(OC(F)F)cc1	453421891	ZGXDTOVDBZMQAX-OASPWFOLSA-N	271.307	2.852	0	50	CFAA	
CC(C)(C)C(=O)Cn1nc(-c2ccccc2)ccc1=O	40267688	GZBJVNWWMDTILM-UHFFFAOYSA-N	270.332	2.526	0	50	CFAA	
C[C@@H](O)c1nc2ccc(-c3ccc(N(C)C)nc3)cc2[nH]1	426504030	PMUMUPZCWYZFCF-SNVBAGLBSA-N	282.347	2.744	0	50	CFAA	
C[C@H]1Cc2cc(C(=O)NCc3ccoc3)ccc2O1	426547570	FXYHFCJTKGFQKI-JTQLQIEISA-N	257.289	2.533	0	50	CFAA	
COc1ccc(-c2cnc3ccc(F)cn23)c(OC)n1	426359603	IZSMRGFCSLPUJP-UHFFFAOYSA-N	273.267	2.553	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N2CCO[C@H](C3CC3)C2)c1	335906520	ATWOFLQYLYQMCI-AWEZNQCLSA-N	279.767	2.899	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN(c2cc(N)ncn2)C1	95509485	LECFTGQOJNXTBV-ZDUSSCGKSA-N	268.364	2.751	0	50	CFAA	
COCCN1C[C@H](Cc2cc(F)ccc2Cl)CC1=O	240228127	KGJUJWPPAYRLMV-SNVBAGLBSA-N	285.746	2.517	0	50	CFAA	
CN(CCN1C[C@H]2CC[C@@H]1C2)Cc1ccc(F)cc1	244633246	FZSKBHLJBAMENB-GOEBONIOSA-N	262.372	2.742	0	50	CFAA	
CCN(Cc1nc(C)n[nH]1)Cc1c(F)cccc1Cl	252488289	IOPKCFHTAWBSDU-UHFFFAOYSA-N	282.750	2.928	0	50	CFAA	
CC(C)c1nsc(N[C@H]2CCN3CCC[C@H]3C2)n1	250477580	ZNHSISAHWMEXAN-QWRGUYRKSA-N	266.414	2.700	0	50	CFAA	
Cc1ccc(CN(CC(=O)O)c2ccccc2)c(C)n1	263581633	XKIJYWRARZCDAF-UHFFFAOYSA-N	270.332	2.790	0	50	CFAA	
CN(CCC1(O)CCCC1)C[C@@H]1CCCN2CCCC[C@H]12	823701117	VGSNFIBYUKGYIJ-DLBZAZTESA-N	294.483	2.878	0	50	CFAA	
COc1ncc(CN2CCCC[C@@H]2c2ccccn2)cn1	824851752	CJQURQIJQTUKFR-OAHLLOKOSA-N	284.363	2.607	0	50	CFAA	
CCC1=NO[C@H](Cn2cnc3c(Cl)cccc3c2=O)C1	584894760	PJADWHYQBWIJRA-JTQLQIEISA-N	291.738	2.605	0	50	CFAA	
CC[C@@H](C)C(=O)Nc1cccc(C(=O)N2CC=CC2)c1	822559353	OIUKAUNAGNXSDQ-GFCCVEGCSA-N	272.348	2.683	0	50	CFAA	
CCCc1nc(NCCC2CCN(CCC)CC2)no1	670434359	GEADLTMFPXCJLJ-UHFFFAOYSA-N	280.416	2.946	0	50	CFAA	
c1c(C2CC2)noc1CNCc1noc2c1CCCC2	630093643	OYXMFNUOVIFYTR-UHFFFAOYSA-N	273.336	2.709	0	50	CFAA	
CC(C)c1nc(-c2ccc3ccccc3n2)n(CCO)n1	670437481	SASUCLSLKPZQSO-UHFFFAOYSA-N	282.347	2.609	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)CCC1(F)F	1554770517	OWWIJIWLMHEECC-IUCAKERBSA-N	293.310	2.790	0	50	CFAA	
C[C@H]1CCCCN1CCCCN=c1[nH]cnc2cccnc12	1875293920	HVARVXFCDPEOMH-AWEZNQCLSA-N	299.422	2.513	0	50	CFAA	
CC1(CNC(=O)N2CC[C@](CN)(C(C)(C)C)C2)CCC1	891654314	MXNQUJMEYSWNDJ-MRXNPFEDSA-N	281.444	2.583	0	50	CFAA	
Cc1ccc(NC(=O)NC2(C(=O)O)CCCCC2)cc1	16362233	OASDETCBNGBWQG-UHFFFAOYSA-N	276.336	2.904	0	50	CFAA	
Clc1cccc(O[C@H]2CCN(c3cnccn3)C2)c1	301847541	UYBYTKXSHPOWBU-ZDUSSCGKSA-N	275.739	2.788	0	50	CFAA	
CC[C@H](C)N1CCN(Cc2ccccc2F)CC1	19499946	NJXHPFZFRCTUGC-ZDUSSCGKSA-N	250.361	2.742	0	50	CFAA	
COCCOc1ccc(-c2nc(C)c(C(C)=O)s2)cn1	408525747	MMTWQSGKKWXKEK-UHFFFAOYSA-N	292.360	2.741	0	50	CFAA	
CCn1cc(N[C@H](C)c2nc(C(C)(C)C)no2)cn1	186181626	NVXJRFXRZJMMCR-SECBINFHSA-N	263.345	2.757	0	50	CFAA	
CN(C)c1noc(C2CCN(Cc3ccsc3)CC2)n1	170606886	JMLIMLJOZOKFNT-UHFFFAOYSA-N	292.408	2.577	0	50	CFAA	
Cn1ccnc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2	170604937	HJNOUUWGBAXCSZ-AWEZNQCLSA-N	299.374	2.528	0	50	CFAA	
c1ccc2c(c1)CCC[C@@H]2CNc1cncc2ncnn12	678347938	NMAWGVLCDLEQIR-CYBMUJFWSA-N	279.347	2.656	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1c1ccc(F)cc1F)c1ccc[nH]1	584906888	FEKCTMQZPJGMRZ-ZWNOBZJWSA-N	262.259	2.579	0	50	CFAA	
C[C@@H](NC(=O)c1cccn1C)c1ccccc1N(C)C	585130405	PANYHSYFUGEPIV-GFCCVEGCSA-N	271.364	2.582	0	50	CFAA	
CN[C@@H](C)Cc1noc(-c2ccc3c(c2)C(C)(C)CO3)n1	570395223	HJHOUYLUAZQOFT-JTQLQIEISA-N	287.363	2.557	0	50	CFAA	
CC1(C)CC(NC(=O)NCc2ccc(O)c(F)c2)C1	662122051	RDBQUESAIGEYFE-UHFFFAOYSA-N	266.316	2.519	0	50	CFAA	
C[C@H](CC(N)=O)N(C)Cc1cccc(F)c1C(F)(F)F	1506426334	GLXCLBWZEVMMCN-MRVPVSSYSA-N	292.276	2.540	0	50	CFAA	
CCOc1ccc(/C=C/C(=O)Nc2nnc(C)s2)cc1	199132	ZFJQHSMUTVLJMX-RMKNXTFCSA-N	289.360	2.897	0	50	CFAA	
CN(CCOc1ccccc1)C1CSCCSC1	1506418118	QLGFNVIVUMOWKF-UHFFFAOYSA-N	283.462	2.846	0	50	CFAA	
CC(C)CNC(=O)c1ccc(Br)cc1	75758	JAHXIBMUKXWKFH-UHFFFAOYSA-N	256.143	2.835	0	50	CFAA	in-vitro
C[C@H](Nc1ncccc1C(=O)N1CCCC1)c1cccnc1	1704280217	VKETYWLVDQPZOP-ZDUSSCGKSA-N	296.374	2.886	0	50	CFAA	
CC(=O)N[C@H]1CN(c2nccc3ccccc23)C[C@@H]1C(C)C	222183147	KXSPJQAZSNXTJR-SJORKVTESA-N	297.402	2.832	0	50	CFAA	
COc1ccccc1C[C@@H](C)NC1CCC(O)CC1	757877	CRPCKFZUPSWQSR-LRVUVFPRSA-N	263.381	2.519	0	50	CFAA	
CCCCNC(=S)Nc1ccc(C(C)=O)cc1	13796957	PPVZQNVVTDLFHZ-UHFFFAOYSA-N	250.367	2.976	0	50	CFAA	
O=[S@]1C[C@@]23CC=CC[C@]2(C1)c1ccccc1CC3	169716554	JDWZYZIAPBZJRK-BQFCYCMXSA-N	258.386	2.969	0	50	CFAA	
CCOC(=O)C[C@@H]1CSc2cc(OC)ccc21	201057698	AOQCCXZYZATKBO-SECBINFHSA-N	252.335	2.838	0	50	CFAA	
CCN1CCC[C@@H](n2ccnc2-c2ccnc(OC)c2)C1	1857668218	QDYWQCYVGSTWKF-CQSZACIVSA-N	286.379	2.611	0	50	CFAA	
COc1ccc2c(c1)c(CO)cn2C(=O)OC(C)(C)C	2563742	OYKYYDIURXPHSS-UHFFFAOYSA-N	277.320	2.925	0	50	CFAA	in-vitro
Clc1ccc2c(c1)C[C@@H](c1nc([C@H]3CCOC3)no1)O2	329689541	CPSMICFTMZFRBU-UFBFGSQYSA-N	292.722	2.903	0	50	CFAA	
CC(C)[C@H]1C[C@H](Nc2nccc(-c3cnccn3)n2)CCO1	333554607	NBYAKRTYIPBXCN-IUODEOHRSA-N	299.378	2.549	0	50	CFAA	
Cc1ccc(NC(=O)c2c(C3CC3)cnn2C)cc1C(=O)O	659136176	DYELDHPHRSKOSJ-UHFFFAOYSA-N	299.330	2.556	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCC[C@H](C)[C@@H]2CN)s1	156933048	KYBBOXHVVVABCF-WFASDCNBSA-N	294.464	2.965	0	50	CFAA	
Cc1nc(C)c(CN[C@H](C)c2nc(C(C)(C)C)no2)[nH]1	1647447206	CNHWQXYEHCCNBH-SECBINFHSA-N	277.372	2.558	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1)c1c(F)cccc1F	387177	MGGAXRSXCPVDNB-UHFFFAOYSA-N	287.262	2.905	0	50	CFAA	
COc1cc([C@H](C)N[C@H]2C[C@H]3CC[C@H]2O3)ccc1F	110700644	XNARCRRPBCTHPL-PCGAWMICSA-N	265.328	2.805	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN[C@H](C)C2(C)CC2)c(C)c1	32577536	DJEBNHZETASRGO-CABCVRRESA-N	277.408	2.821	0	50	CFAA	
COC(=O)c1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1	93560	KZZVGTFNIUAIEA-SDNWHVSQSA-N	298.342	2.629	0	50	CFAA	
CC[C@@H](C(=O)c1ccccc1)n1nnc2ccccc2c1=O	4744414	AGOOTLOASKMKIJ-HNNXBMFYSA-N	293.326	2.626	0	50	CFAA	
CCn1c(COc2ccccc2C(N)=O)nc2ccccc21	615475	WPUASUPYUMVIOA-UHFFFAOYSA-N	295.342	2.734	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1	3056966	YWQZAPMQBHOSIO-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1	4036875	GFQYHAQDXJYDJL-HNNXBMFYSA-N	269.300	2.774	0	50	CFAA	
CCc1cccc(C)c1NC(=O)CSc1nnc(C)o1	4834906	AJGNTETTWVPKRD-UHFFFAOYSA-N	291.376	2.980	0	50	CFAA	
Cc1cc(NC(=O)Nc2ccc(F)cc2F)[nH]n1	111590386	VSATXHMHOAYTOH-UHFFFAOYSA-N	252.224	2.640	0	50	CFAA	
CCOC(=O)c1ccc(Br)c(OC)c1	28278513	SPZBNOLKHLTDCR-UHFFFAOYSA-N	259.099	2.634	0	50	CFAA	
Clc1ncc2c(I)cc[nH]c1-2	100228028	NGAYFVZMCGVTAW-UHFFFAOYSA-N	278.480	2.773	0	50	CFAA	
OCCOC12c3ccccc3[C@H]3C1[C@@H]3c1ccccc12	101043418	WVGQHVSFMUPXTN-MRLCAUJQSA-N	264.324	2.763	0	50	CFAA	
C/C=C/CC(=O)N(Cc1ccsc1)[C@H](CC)CO	55307250	XYHVVIZMWOIVEW-MASHWEEQSA-N	267.394	2.814	0	50	CFAA	
c1ccc2c(CNCC3CCNCC3)cccc2c1	10434634	RXCVTSXGQIWUNK-UHFFFAOYSA-N	254.377	2.929	0	50	CFAA	
COc1ccc(CNC[C@@H]2CCCO2)cc1Cl	20927916	LGCPURRMYKWZHM-NSHDSACASA-N	255.745	2.617	0	50	CFAA	
Cc1ccc(CCN2CC[C@@H]3[C@H](CCCN3C)C2)cc1	139937820	MNXHPPBVTNHAAY-QZTJIDSGSA-N	272.436	2.954	0	50	CFAA	
CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1	27303430	PWRPUAKXMQAFCJ-UHFFFAOYSA-N	291.398	2.917	0	50	CFAA	in-man
COc1cccc2c(C)cc(N3CCC[C@@H](O)C3)nc12	23634186	QNMAWIZASAJVSB-GFCCVEGCSA-N	272.348	2.513	0	50	CFAA	
COc1ccccc1[C@H]1CCCN1c1nnc(C)o1	367730250	SFUJHOQHHPDOJG-GFCCVEGCSA-N	259.309	2.728	0	50	CFAA	
O=C1Nc2cc(C(F)(F)F)ccc2N2CCC[C@H]12	1061437	ZEHJKTQUZSYVAH-SNVBAGLBSA-N	256.227	2.626	0	50	CFAA	
COc1ccc(C(=O)NCC[C@@H]2CCCCO2)cc1C	215701320	TUKDQOOSAGBCCJ-AWEZNQCLSA-N	277.364	2.693	0	50	CFAA	
C[C@H](Cc1cccs1)c1nc([C@@H]2CCOC2)no1	120521703	GVMHZWYIPBSFGF-NXEZZACHSA-N	264.350	2.981	0	50	CFAA	
Cc1cnc([C@H](C)N2CC[C@H](OCCC(C)C)C2)cn1	253432544	LCSKXBGOKYRJNK-GJZGRUSLSA-N	277.412	2.983	0	50	CFAA	
CCN(C(=O)c1sc(CC2CC2)nc1C)[C@H]1CCOC1	361206803	ZRJWQTRSTGKVMX-LBPRGKRZSA-N	294.420	2.655	0	50	CFAA	
C[C@@H]1CC(C(=O)N2CC(OC(F)F)C2)C[C@@H](C)C1	437555348	IKKSRZGGOPBJPO-IUCAKERBSA-N	261.312	2.509	0	50	CFAA	
CC(C)(C)c1cc(CN2CCOC3(CCCC3)C2)[nH]n1	216029831	CYFJMZOPGDBILE-UHFFFAOYSA-N	277.412	2.852	0	50	CFAA	
O=C(CCc1cccnc1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	71759010	JSYVAZCQJUOBNM-GEEKYZPCSA-N	270.376	2.519	0	50	CFAA	
Cc1ccc(O)c(-c2cc(NCCO)nc3[nH]ccc23)c1	72154007	XTENLEGFCPEQTC-UHFFFAOYSA-N	283.331	2.648	0	50	CFAA	
Cc1ccc(NC(=O)C(C)(C)CC(F)F)c(O)n1	331357551	UBQAXIXEBUHRJF-UHFFFAOYSA-N	258.268	2.716	0	50	CFAA	
Nc1nc(NCc2ccccc2)nc(-c2ccsc2)n1	32593238	JAALWHBYJVCLLU-UHFFFAOYSA-N	283.360	2.794	0	50	CFAA	
Cc1cccc2c(-c3cccc(C(N)=O)n3)c[nH]c12	216047973	HDLXIWOSDMVCAN-UHFFFAOYSA-N	251.289	2.637	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@](C)(N)C2CC2)C1	237544669	NOQLSNKRQQMYNW-IYOUNJFTSA-N	286.419	2.827	0	50	CFAA	
C[C@@H]1CC[C@H](c2nc(COc3ccccc3)no2)O1	129127931	QSWXTZBKJPXTIG-ZYHUDNBSSA-N	260.293	2.889	0	50	CFAA	
Cn1ccc2cc(C(=O)Nc3nccs3)ccc21	40286829	KUAYVPOHQKMLLJ-UHFFFAOYSA-N	257.318	2.887	0	50	CFAA	
Cn1cc(C(=O)N2CC[C@H](O)CC23CCC3)c2ccccc21	335038052	KJEGISNBTJBGTO-ZDUSSCGKSA-N	298.386	2.698	0	50	CFAA	
CCc1cc(NCC(F)F)n2nc(C)c(C)c2n1	72408558	HSBLPFADJOLSOE-UHFFFAOYSA-N	254.284	2.586	0	50	CFAA	
O=C(NCc1ccc2c(n1)CCCC2)c1ocnc1C1CC1	290268226	XQBURQZOIMLZBM-UHFFFAOYSA-N	297.358	2.756	0	50	CFAA	
CCC[C@@H](N[C@H](C)CCc1ccc2c(c1)OCO2)C(=O)O	86733760	OPSPEWKHKRHQBV-DGCLKSJQSA-N	293.363	2.579	0	50	CFAA	
COc1ccc(OC2(C(=O)O)CCCCC2)cc1	41947928	UKHWCTLXLNZKLI-UHFFFAOYSA-N	250.294	2.862	0	50	CFAA	
CC(C)[C@H]1N(C(=O)c2cn3ccccc3n2)CC12CCC2	292321867	KGHNDNFVFHNTOD-OAHLLOKOSA-N	283.375	2.985	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)CC[C@]1(C)O	92080972	FHFZCIRVFYLKRA-MFKMUULPSA-N	288.313	2.693	0	50	CFAA	
CC(C)(C)c1ccc2c(c1)CCCN2[C@@H]1CCNC1=O	179593329	CBDXUFIVQDSTKR-OAHLLOKOSA-N	272.392	2.625	0	50	CFAA	
CC(C)Cn1cncc1CNc1cc(C(C)C)nc(N)n1	95367340	DVCGUKSIFJIBKO-UHFFFAOYSA-N	288.399	2.647	0	50	CFAA	
FC(F)(F)[C@H](Nc1ccncn1)c1cccnc1	91894242	QMGSAOOFBPOKLS-SNVBAGLBSA-N	254.215	2.587	0	50	CFAA	
CCN1CCC(CC(=O)N[C@H](C)Cc2ccsc2)CC1	95352420	RURGLQUMFIVQRH-CYBMUJFWSA-N	294.464	2.917	0	50	CFAA	
COCc1cc(CN2CCCCC[C@H]2CO)ccc1OC	97436982	XNWZFPALVSXPEO-INIZCTEOSA-N	293.407	2.579	0	50	CFAA	
C[C@@H]1[C@H](OC[C@H](O)CN2CCCCC2)[C@H]2CC[C@H]1C2(C)C	247945010	HVENXCQNRKYRAE-UTSKFRMZSA-N	295.467	2.921	0	50	CFAA	
Cc1ccc(CNC[C@@H]2CCCO[C@H]2c2nccn2C)o1	623330796	LLFXAJGAHHKNRN-DZGCQCFKSA-N	289.379	2.579	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299744903	VIRRYRNQVGFYEP-SNVBAGLBSA-N	279.361	2.562	0	50	CFAA	
Cc1cccc(CC2(NC(=O)Cn3cccc3)CC2)c1	534669854	CVOUUJXFNPYZIS-UHFFFAOYSA-N	268.360	2.688	0	50	CFAA	
O=C(O)[C@H](O)c1cc(Cl)c(Cl)cc1OC(F)F	263622749	ANQQLAGBUZBJGH-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
C[C@H](CCO)NCC1(c2cccc(F)c2)CCCC1	534650428	DOEYFDWVYBERSY-CYBMUJFWSA-N	265.372	2.998	0	50	CFAA	
CCc1nc(-c2cc(C(F)F)[nH]n2)n(C(C)(C)C)n1	823560498	VMXOHPJBSGHIFV-UHFFFAOYSA-N	269.299	2.923	0	50	CFAA	
CC(C)c1nocc1C(=O)N[C@H]1C[C@@H](O)c2ccccc21	862191191	KILIWKYROSNOND-UONOGXRCSA-N	286.331	2.706	0	50	CFAA	
c1csc(-c2cc(N[C@H]3CN4CCC3CC4)ncn2)c1	1155667504	KWRGMNBCJFSBGH-ZDUSSCGKSA-N	286.404	2.711	0	50	CFAA	
C[C@@H]1Oc2cc([C@H]3CC34CCOCC4)ccc2NC1=O	1875272730	FFMXOKLTHBZQGO-CMPLNLGQSA-N	273.332	2.690	0	50	CFAA	
Cc1ncc(CC(=O)N(C)CC2CCCC2)s1	1875278364	SRSKMCMRIWSNCG-UHFFFAOYSA-N	252.383	2.643	0	50	CFAA	
CN(c1cc(C(=O)N2CC[C@H]3C[C@H]32)ccn1)C1CCCC1	1875313401	MUAUKWOYLNCOEL-SWLSCSKDSA-N	285.391	2.695	0	50	CFAA	
Cc1cc(=N)c(-c2ccc3c(c2)C2(CCC2)C(=O)N3)c[nH]1	1875328544	XRHVZNOTLOSMJI-UHFFFAOYSA-N	279.343	2.843	0	50	CFAA	
CCCOc1cc(Br)ccc1C(=O)O	37025619	RDOBBDKYPTZFCM-UHFFFAOYSA-N	259.099	2.936	0	50	CFAA	in-vitro
C/C=C(\C)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1	222160067	KTBIZDJMWVGKFI-QLKAYGNNSA-N	287.359	2.598	0	50	CFAA	
CC(C)COC(=O)N1CCC(N[C@@H]2C=CCCC2)CC1	170592184	CRNSQNQQALRZRZ-CQSZACIVSA-N	280.412	2.942	0	50	CFAA	
CC1(C)CN(C(=O)c2cscn2)CC2(CCCC2)O1	189376011	IZILHQZKSSUGFQ-UHFFFAOYSA-N	280.393	2.707	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)NC[C@@H](C)c2cccc(C)c2)C1	660727364	GTRRNEJZHIIJCB-FVQBIDKESA-N	290.407	2.965	0	50	CFAA	
CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)O	769668388	LKJHBOKUCJCWJR-SSDOTTSWSA-N	290.146	2.815	0	50	CFAA	
Cc1cccnc1CN(C)C(=O)c1cccc2c1CCC2=O	1506422054	NZEPPNFASSWTGR-UHFFFAOYSA-N	294.354	2.791	0	50	CFAA	
Cc1n[nH]cc1CN(C)c1nnc(-c2ccccc2)s1	1529133619	RZENHYVTVQKZSW-UHFFFAOYSA-N	285.376	2.873	0	50	CFAA	
Fc1c[nH]ccc1=N[C@@H]1CCCN(Cc2cccs2)C1	1529190657	LALRUUULNRVVLF-GFCCVEGCSA-N	291.395	2.781	0	50	CFAA	
CCCc1nc(C)cc(N2CCC[C@@]3(CCC[C@H]3O)C2)n1	1704339207	OUJZNMQWLUWXNY-PBHICJAKSA-N	289.423	2.869	0	50	CFAA	
CC(C)N(CCC(=O)O)C(=O)c1ccc(F)c(Cl)c1	212432914	IDDXPLYFAGPYRA-UHFFFAOYSA-N	287.718	2.804	0	50	CFAA	
CCOCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1c(C)cccc12	1615613659	ZXUADIJRUSQQDO-XJKSGUPXSA-N	290.363	2.597	0	50	CFAA	
Cc1nc(CCc2c[nH]c3ccccc23)n([C@@H]2CCOC2)n1	1772707208	WVJPAKCBDXKJMX-CQSZACIVSA-N	296.374	2.814	0	50	CFAA	
CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl	5060299	KRCDWRPSCJOVSK-UHFFFAOYSA-N	276.167	2.677	0	50	CFAA	
CCc1ccc(S(=O)(=O)NCc2cccs2)cc1	5658345	ZBAMVBYPDYMTQM-UHFFFAOYSA-N	281.402	2.789	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2ccc(CC)cc2)c1C	11690276	MUQQGMPIVIFJEH-UHFFFAOYSA-N	286.379	2.668	0	50	CFAA	
COc1cccc(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)c1	13771832	UGOAGCAVPCSLHF-QLFBSQMISA-N	293.407	2.698	0	50	CFAA	
Cc1ccc(CS(=O)(=O)NCc2ccccc2C)cc1	16577079	LNFYOULSTBSJIC-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
CCCc1cc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)n[nH]1	1857708293	ZWHRDQGDHCTOCX-SCRDCRAPSA-N	275.396	2.918	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1	142899	VCFKXWGKKDZMPO-NSHDSACASA-N	269.300	2.876	0	50	CFAA	in-vitro
C[C@H](C(=O)N1CC[C@@H](N)C[C@H]1C)c1cc2ccccc2o1	408519232	YVBBBFSQCWHIAM-MBNYWOFBSA-N	286.375	2.875	0	50	CFAA	
CC(C)C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1	3121461	HBILNPPXYTWQET-NSHDSACASA-N	269.728	2.628	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC[C@@H]1c1cccnc1	336559842	OFJUFDHJFIVPQL-IAQYHMDHSA-N	298.390	2.889	0	50	CFAA	
C=Cc1ccc(C(=O)Nc2cc(C)c(C)nn2)cc1	253416241	HBDZDIFVPHGKEM-UHFFFAOYSA-N	253.305	2.989	0	50	CFAA	
CCn1ccnc1CNc1nccn2nc(C(C)(C)C)cc12	385390474	UTUCLNIINFGQSR-UHFFFAOYSA-N	298.394	2.855	0	50	CFAA	
C[C@@H](O)CN(Cc1ccc(Cl)c(Cl)c1)C[C@@H](C)O	278705	XQRYACUWNGPPFZ-NXEZZACHSA-N	292.206	2.557	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cc2c(s1)CCCC2	13331135	KFIMYPLAPPVKRJ-NSHDSACASA-N	265.378	2.536	0	50	CFAA	
Cc1cccn2cc(CN[C@H]3CCCSC3)nc12	183609535	RIJHMYMEKDHFAT-LBPRGKRZSA-N	261.394	2.628	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(N2CCC[C@@H](CCN)C2)n1	534645947	QTTGVNZQUVIMSU-NSHDSACASA-N	287.329	2.974	0	50	CFAA	
CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2	306145803	QRWATOMUVZXIJJ-UHFFFAOYSA-N	254.374	2.563	0	50	CFAA	
CCc1cc(OC)c(NC(=O)[C@@H]2CC3(CC3)CN2)cc1C	2325790971	BNVFHYVHOASLDY-AWEZNQCLSA-N	288.391	2.647	0	50	CFAA	
Nc1ccnn1-c1ccc(-c2cccc3[nH]ncc23)cc1	2325862504	WPDVMVDJYZTDEM-UHFFFAOYSA-N	275.315	2.998	0	50	CFAA	
CCCOC(=O)CSc1ncnc2sccc12	916606097	KFSAVGJRFWRZLS-UHFFFAOYSA-N	268.363	2.737	0	50	CFAA	
CCc1nc2ccccc2c(=O)n1-c1cccc(O)c1	103043	MIFPOJOSJGCOCN-UHFFFAOYSA-N	266.300	2.654	0	50	CFAA	
CC1(C)[C@H](C(=O)NC2CCCCC2)CC[C@]1(C)C(=O)O	200225	WJKKPHPXUYORRB-BLLLJJGKSA-N	281.396	2.962	0	50	CFAA	
Cc1nccn1S(=O)(=O)c1ccc2ccccc2c1	208828	AZRWFXOAHXSZCO-UHFFFAOYSA-N	272.329	2.582	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1	387179	IOTZSRAMSRGDGY-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
COc1cc2c(cc1OC)[C@H]1c3ccccc3C(=O)N1CC2	398946	MMHYYMDNTIDRIJ-QGZVFWFLSA-N	295.338	2.805	0	50	CFAA	
Cn1c(CNc2ccc(C(=O)O)cc2)nc2ccccc21	432235	ZGCFJSLTGOSGBB-UHFFFAOYSA-N	281.315	2.884	0	50	CFAA	
Cc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1	439867	UBFDXTQRYFAZOJ-UHFFFAOYSA-N	256.257	2.630	0	50	CFAA	
CCOC(=O)[C@H](C(=O)Nc1nccs1)C1CCCCC1	447131	AJNLHBZLBYGBSW-NSHDSACASA-N	296.392	2.841	0	50	CFAA	
O=C(CC[C@H]1COc2ccccc2O1)NCc1ccccc1	528276	GWONJSMAQMNMJK-HNNXBMFYSA-N	297.354	2.923	0	50	CFAA	
COCCNc1ncnc2sc3c(c12)C[C@H](C)CC3	1813774	WETDTYGHMLRCTL-SECBINFHSA-N	277.393	2.874	0	50	CFAA	
CC(C)(C)OC(=O)NC1(CC(=O)O)CCCCC1	2578584	GDTCTMDFEONLJC-UHFFFAOYSA-N	257.330	2.689	0	50	CFAA	
Cc1csc(NC(=O)[C@]2(C)CC2(Cl)Cl)n1	4749302	CBHNKHJBWUMGJX-QMMMGPOBSA-N	265.165	2.974	0	50	CFAA	
O=C(c1onc2ncccc12)N1CCCc2ccccc2C1	2356167290	MILOINHNCOHZHM-UHFFFAOYSA-N	293.326	2.811	0	50	CFAA	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc2ccccc2o1	4843008	ZAZNUDVNZHOKKO-UHFFFAOYSA-N	293.282	2.855	0	50	CFAA	
CC(C)(C)c1cc(NS(=O)(=O)c2ccccc2)no1	6706663	LMBHWPGYJWUXFC-UHFFFAOYSA-N	280.349	2.773	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cn1	6742036	NXIHZQWVIKXYGU-ZJUUUORDSA-N	282.727	2.565	0	50	CFAA	
Cc1cnc(CNC(=O)c2cccc3cc(C)oc23)cn1	20233666	VXNDQCKDQSYDEF-UHFFFAOYSA-N	281.315	2.770	0	50	CFAA	
CC1(C)C(=O)[C@@]2(C(=O)NCc3ccccc3)CC[C@H]1C2	100770586	NKYCVZIEUAUIAC-SUMWQHHRSA-N	271.360	2.698	0	50	CFAA	
COCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1	57525386	DOLOIFBEGGQRBV-INIZCTEOSA-N	282.343	2.900	0	50	CFAA	
CC[C@H](C)Cc1nccc(-c2cc(C(=O)O)ccn2)n1	77470723	FLOLBIXGHSTVRB-JTQLQIEISA-N	271.320	2.825	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cc(C2CC2)n[nH]1	67966843	KJXFSHJETCWVJV-GFCCVEGCSA-N	259.353	2.858	0	50	CFAA	
Cc1csc2ncn([C@@H](C)Cc3cccnc3)c(=O)c12	32580879	KNPDYYBQUPCGHO-NSHDSACASA-N	285.372	2.965	0	50	CFAA	
CCSC[C@@H](C)NCc1csc(-c2cnccn2)n1	67908455	HUJRFCHHNIHTJZ-SNVBAGLBSA-N	294.449	2.831	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(Cc3ccccc3C(=O)O)C2)n1	214968769	IWEBMZHFXMLCBW-HNNXBMFYSA-N	299.374	2.645	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@]12CCCNC2	76914436	FCORNWMUPZYZIJ-INIZCTEOSA-N	274.364	2.541	0	50	CFAA	
CCO[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1c1nc(C)cs1	257365254	QDGBLJSGBFMTIZ-FRRDWIJNSA-N	294.420	2.930	0	50	CFAA	
C[C@@H]1CCC[C@H](CC(=O)N2CC[C@H](N3CCCC3)C2)C1	363194107	NHHRAYQMWSVHHW-PMPSAXMXSA-N	278.440	2.900	0	50	CFAA	
O=C(COc1cccc2c1CCCC2)Nc1cccnc1	72442361	SXIJHEGOXFKWRP-UHFFFAOYSA-N	282.343	2.978	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)OCCC2CC2)cc1	490562752	XOLDPHYQLZZIST-UHFFFAOYSA-N	259.305	2.768	0	50	CFAA	
C[C@]1(c2ccccc2)CCN(C(=O)c2cc(C(=N)O)c[nH]2)C1	335831943	VBIIUYBMZBBHOR-KRWDZBQOSA-N	297.358	2.702	0	50	CFAA	
Cc1cccc(CNCCc2c(C)nn(C)c2C)c1C	126238663	KMRQOHAIJRUEFP-UHFFFAOYSA-N	271.408	2.986	0	50	CFAA	
c1ccc2c3c([nH]c2c1)CCN(C[C@H]1CCOC1)C3	77287924	SDDCQBREURKQEK-GFCCVEGCSA-N	256.349	2.563	0	50	CFAA	
Cc1oc2ccccc2c1CN1CCC[C@H]1Cn1cncn1	375829672	KHOFJBHXYPPECK-AWEZNQCLSA-N	296.374	2.997	0	50	CFAA	
CC(C)NC(=O)c1cccc(-c2ccc(CO)cc2)c1	32541582	WDXPHHQBCCFGTM-UHFFFAOYSA-N	269.344	2.984	0	50	CFAA	
O=C(c1ccncc1)N1CC=C(c2ccccc2)C1	336556227	NAIJUBQGCPFQFW-UHFFFAOYSA-N	250.301	2.621	0	50	CFAA	
Cc1cnn([C@H](C)CNc2cc(C)nc3cc(C)nn23)c1	72454598	VLDFBHKUBDYTDM-CYBMUJFWSA-N	284.367	2.524	0	50	CFAA	
Fc1ccc2ncnc(N3CC[C@H](OC(F)F)C3)c2c1	606444694	GZMFMRVQWIONHX-VIFPVBQESA-N	283.253	2.587	0	50	CFAA	
FC(F)[C@@H]1Cc2cc(Br)ccc2CN1	220961582	KNIGMYQDNPTACU-VIFPVBQESA-N	262.097	2.729	0	50	CFAA	
CC(C)Oc1ccc(C(=O)NCc2ncc[nH]2)c(Cl)c1	457572414	SYGNRXGAAYFIGQ-UHFFFAOYSA-N	293.754	2.780	0	50	CFAA	
CCO[C@H]1C[C@@H](NCCc2nccnc2C)C12CCCC2	340497369	ONTWNEQXCBQEMY-CVEARBPZSA-N	289.423	2.655	0	50	CFAA	
Cc1cn2cc(C(=O)NC3Cc4ccccc4C3)ccc2n1	82092888	XIXJUIXEBMELIS-UHFFFAOYSA-N	291.354	2.540	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)C[C@@H]2CCCOC2)s1	426479633	CNFQEPIDAKNLNW-LBPRGKRZSA-N	296.436	2.837	0	50	CFAA	
OCCCNc1nc(NCc2ccco2)c2ccccc2n1	41151386	CKASAGAFHLLNHG-UHFFFAOYSA-N	298.346	2.629	0	50	CFAA	
Cc1nc[nH]c1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1	426484806	NZQNMBZUWNRTMV-CQSZACIVSA-N	283.375	2.984	0	50	CFAA	
CCOCCCNC(=O)N(C)Cc1cccc(SC)c1	426428248	HAQZLZNJTHPMHH-UHFFFAOYSA-N	296.436	2.977	0	50	CFAA	
CCCCn1nc(-c2csc(C)n2)nc1CCOC	95512224	XKXIFPVOQJUSKJ-UHFFFAOYSA-N	280.397	2.699	0	50	CFAA	
CC[C@]1(CO)CCCN(C(=O)c2ccc(COC)s2)C1	91966711	LKJPKHGEBWWDAG-HNNXBMFYSA-N	297.420	2.519	0	50	CFAA	
Cc1cccn2c(CN[C@@H]3CCCSC3)cnc12	336617304	ZNUGUMLOINIPJW-GFCCVEGCSA-N	261.394	2.628	0	50	CFAA	
CCCc1cc(C(=O)N[C@H]2CCc3ccccc3C2)[nH]n1	91808023	ZEGSJNOHJLGUCY-AWEZNQCLSA-N	283.375	2.650	0	50	CFAA	
CC(C)(O)CC(=O)N1CC2(CCC2)[C@H]1c1ccccc1	294295772	UKTWDOLXBSDQMQ-OAHLLOKOSA-N	273.376	2.901	0	50	CFAA	
CSCc1noc(-c2cc(-c3ccc(O)cc3)n[nH]2)n1	95380625	ULLXCBQTMLDFBJ-UHFFFAOYSA-N	288.332	2.695	0	50	CFAA	
NC(=O)/C(=C/c1cccnc1)c1ccc(Cl)cc1	526055763	AIXONKSQOODNQG-MDWZMJQESA-N	258.708	2.761	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@@H](N)C2)sc2ccccc12	299742400	HRINAXHIOSMQKC-LLVKDONJSA-N	274.389	2.773	0	50	CFAA	
N[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1	250657885	WXBOUFZFJFRVCW-IRXDYDNUSA-N	252.361	2.613	0	50	CFAA	
CC(C)c1cc(CN[C@@H](C)CCn2cccn2)no1	534657556	CUFBDWPKDGAKGN-LBPRGKRZSA-N	262.357	2.563	0	50	CFAA	
CCN(C(=O)Nc1ccc(C(C)=O)cc1)C1CCOCC1	299780476	CPOZJIGOXPGOCV-UHFFFAOYSA-N	290.363	2.922	0	50	CFAA	
Cc1n[nH]c(C)c1CCN(C)CCCOc1ccccc1	299776187	KTJPCDZTZJJXRW-UHFFFAOYSA-N	287.407	2.970	0	50	CFAA	
Cc1cc(CC(=O)NCCn2c(C)cc3ccccc32)on1	670444301	VPCZMRVWAZMHPT-UHFFFAOYSA-N	297.358	2.605	0	50	CFAA	
CC(C)=C1CC[C@@H](C)C[C@H]1N[C@@H]1CCc2ncnn2C1	863984701	ZSPPFMUTXAQTBF-UMVBOHGHSA-N	274.412	2.708	0	50	CFAA	
Cc1ncccc1-c1noc(C[C@@](C)(O)c2ccccc2)n1	952845568	AKEYNGYYYXEIED-QGZVFWFLSA-N	295.342	2.890	0	50	CFAA	
Cc1nc(C)c(-c2nc(-c3csc(C)n3)no2)[nH]1	1875285819	AMOFVOIVRSPBOQ-UHFFFAOYSA-N	261.310	2.508	0	50	CFAA	
COc1ccc2c(c1)[C@H](C(=O)Nc1cncnc1C)CCC2	1875276284	VQJOVSZFCMETTF-CQSZACIVSA-N	297.358	2.852	0	50	CFAA	
COc1cc(Cl)ccc1CN[C@H]1CCOC[C@H]1F	1875328839	OKWIFEHUJBPWSM-NEPJUHHUSA-N	273.735	2.565	0	50	CFAA	
c1ccc(CCn2cnnc2CNCc2cccs2)cc1	952870237	UIWCXAVSGDJTME-UHFFFAOYSA-N	298.415	2.872	0	50	CFAA	
CC(=O)c1[nH]c(C)c(C(=O)N[C@H]2C=CCCC2)c1C	952962325	DOJNZXDRSXCCQG-LBPRGKRZSA-N	260.337	2.673	0	50	CFAA	
CC(C)(C)n1nc(-c2ccco2)nc1[C@H]1CCCNC1	952988984	REBKVAHBFHZLRW-NSHDSACASA-N	274.368	2.760	0	50	CFAA	
Cc1nccc(NCC2CCN(C3CCCC3)CC2)n1	952965820	CEDCGHSHOKPYHL-UHFFFAOYSA-N	274.412	2.852	0	50	CFAA	
NC(=O)c1csc(CN2CC3(CC3)c3ccccc32)c1	170072176	BPXOCUDABRFATR-UHFFFAOYSA-N	284.384	2.899	0	50	CFAA	
COc1nc(NCc2ccccc2OC2CCCC2)n[nH]1	170607149	IPDRAMRXSQWEID-UHFFFAOYSA-N	288.351	2.747	0	50	CFAA	
Cc1cn(-c2ccccc2)nc1NC(=O)[C@@H]1O[C@@H](C)C[C@H]1C	669650433	GKIJYMWMPBHVRF-OSAQELSMSA-N	299.374	2.933	0	50	CFAA	
CC(=O)Nc1cc(Cl)ccc1OC[C@H]1CCOC1	188808884	GAZQYURSMOUQTE-JTQLQIEISA-N	269.728	2.714	0	50	CFAA	
Cc1oncc1CN[C@H](C)c1nc(C2CCCC2)no1	189526788	PDTVQYGGAVPBNA-SECBINFHSA-N	276.340	2.874	0	50	CFAA	
Cc1noc(C)c1Cn1cc(-c2cccs2)nn1	585091544	ZPRKSUCSAIYWMK-UHFFFAOYSA-N	260.322	2.660	0	50	CFAA	
COC(=O)CCc1csc(Cc2cccc(F)c2)n1	194423512	RVPNTMFCSQGEAQ-UHFFFAOYSA-N	279.336	2.979	0	50	CFAA	
Cc1ccc(F)cc1CN1CCC[C@@H](N2CCCC2=O)C1	195553475	OSZVITADHTWBQW-MRXNPFEDSA-N	290.382	2.721	0	50	CFAA	
CCCc1cnc(C)nc1N[C@@H](C)c1ncc(C)[nH]1	1529174994	ZKKJZYSJKFWQJE-JTQLQIEISA-N	259.357	2.942	0	50	CFAA	
Cc1ccc(C)c([C@H](C(=O)O)N2CCc3n[nH]c(C)c3C2)c1	1529091801	QZDHJGTUOOWQPD-MRXNPFEDSA-N	299.374	2.519	0	50	CFAA	
CCOC(=O)c1cc2cccnc2nc1C(F)(F)F	1495871	XKMRJSFJQOOMKF-UHFFFAOYSA-N	270.210	2.825	0	50	CFAA	in-vitro
Brc1cccnc1SCc1ncccn1	239762196	CLHHOXTYUVRHIX-UHFFFAOYSA-N	282.166	2.926	0	50	CFAA	
C[C@H]1[C@@H](C(=O)O)CCCN1C(=O)CC(C)(C)C(F)(F)F	1615629736	KQMMSPNMHLOQRP-IUCAKERBSA-N	295.301	2.677	0	50	CFAA	
NCC1CCN(Cc2cc(F)cc(Cl)c2)CC1	161134950	WEPSSHGMTYBYBD-UHFFFAOYSA-N	256.752	2.650	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccc(F)cc2F)cc1	5673772	JUYQFHVHMKXGMS-UHFFFAOYSA-N	291.297	2.946	0	50	CFAA	
COc1ccc(CNC(=O)COc2ccccc2F)cc1	5860832	JTGOSMVJUGYDKS-UHFFFAOYSA-N	289.306	2.530	0	50	CFAA	
CCCCc1nc2cc(C(=O)NC[C@@H](O)CC)ccc2o1	12026804	CECTZINOGMFEFG-LBPRGKRZSA-N	290.363	2.671	0	50	CFAA	
CCCNCC[C@@H]1CCC(=O)N1C1Cc2ccccc2C1	12453283	RTVFNAIYFXFHNN-INIZCTEOSA-N	286.419	2.535	0	50	CFAA	
O=c1cn[nH]c(Nc2ccc(Cl)c(C(F)(F)F)c2)n1	12732082	MXVUIGNHFLJLJC-UHFFFAOYSA-N	290.632	2.581	0	50	CFAA	
O=C(NCc1c(F)cccc1Cl)c1cnsc1	1857684653	WSBBNGIZPZLQKU-UHFFFAOYSA-N	270.716	2.866	0	50	CFAA	
O=C(NC1CC1)c1ccc(-c2cccc3nc(O)[nH]c23)cc1	1857714392	SKTVQHYWPHUENF-UHFFFAOYSA-N	293.326	2.828	0	50	CFAA	
CCc1oc2ccccc2c1-c1nccn1[C@@H]1CCNC1=O	1875245764	PMRKVTJEYRGLQU-GFCCVEGCSA-N	295.342	2.920	0	50	CFAA	
Cc1ccccc1NCN1C(=O)[C@@H]2CCCC[C@H]2C1=O	17975643	QTOWAVOYSZOUFM-CHWSQXEVSA-N	272.348	2.540	0	50	CFAA	
CCc1ccccc1OCc1nnc2n1CCCC2	220223986	XGSXLJJAHADVLQ-UHFFFAOYSA-N	257.337	2.756	0	50	CFAA	
COc1ccccc1NC(=O)COc1ccccc1F	3203083	OHZVFIFKZBVHAR-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
C[C@@]1(NC(=O)c2ccc(F)cc2)CCCC[C@@H]1C(=O)O	262731282	HGAODFNQDWEHJK-IUODEOHRSA-N	279.311	2.589	0	50	CFAA	
Cc1nnc(CN(C)Cc2cnc3ccccc3c2)o1	661529024	HQTHFBOEZGIZGK-UHFFFAOYSA-N	268.320	2.558	0	50	CFAA	
C(=C/c1ccccc1)\CN1CC[C@@H]2NCCC[C@H]2C1	1076085731	YSVQYLYWFRDMAQ-DIYXLRBJSA-N	256.393	2.774	0	50	CFAA	
Cc1cccc(C)c1OCC(=O)Nc1nccs1	118051	ZQPYMFNFTLYVHN-UHFFFAOYSA-N	262.334	2.777	0	50	CFAA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)NC(=O)N1	188430	CMFCWOIAGAUTBD-AWEZNQCLSA-N	297.314	2.546	0	50	CFAA	
Cc1ccc(C(=O)N(CCO)C2CCCCC2)cc1	210359	HNUZLHVMQXCSCX-UHFFFAOYSA-N	261.365	2.762	0	50	CFAA	
COc1ccccc1CNC(=O)c1cccc(F)c1	299799	LEEBIPULZKMSGI-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	
CCOC(=O)Sc1sc2ccccc2[n+]1C	389881	MGZMYHIDYOJZQC-UHFFFAOYSA-N	254.356	2.974	0	50	CFAA	
Cc1nnc2c(NC3CCCC3)nc3ccccc3n12	477239	CFMVTSSGFWTRML-UHFFFAOYSA-N	267.336	2.940	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccccn2)c(Cl)c1	798382	WSUJUPXWZXVFTI-UHFFFAOYSA-N	260.724	2.973	0	50	CFAA	
Cc1sc2nc3n(c(=O)c2c1C)CCCS3	2867313	FAGUTPWOTHLFHR-UHFFFAOYSA-N	252.364	2.571	0	50	CFAA	
COc1ccc(CCc2nc3ccccc3c(=O)o2)cc1	3391645	PKYOUTRDWCNGAV-UHFFFAOYSA-N	281.311	2.982	0	50	CFAA	
O=C(O)C1CCN(Cc2ccccc2Cl)CC1	3747659	IWGYNCJBXZCOMM-UHFFFAOYSA-N	253.729	2.637	0	50	CFAA	
CCN(CC)C(=O)c1ccc(-c2cnc3cnccn23)cc1	2356166832	BFVWUCICPLICSX-UHFFFAOYSA-N	294.358	2.878	0	50	CFAA	
O=C(NCCCNc1cccnc1)c1ccc2ccccn12	2356168968	QLYLFMWMXASEIV-UHFFFAOYSA-N	294.358	2.566	0	50	CFAA	
CC(C)C(=O)N[C@@H](C)c1nc(-c2ccccc2)no1	4998431	NBEIWTXEULEBMD-JTQLQIEISA-N	259.309	2.570	0	50	CFAA	
C[C@H](Oc1ccc(Br)cc1Cl)C(=O)O	6249495	OINRZNVTDBJWDL-YFKPBYRVSA-N	279.517	2.954	0	50	CFAA	
Cc1noc(CN2CCc3cc(F)ccc3[C@H]2C)n1	225406626	PWOWUNXOSRHFAH-SECBINFHSA-N	261.300	2.636	0	50	CFAA	
CC[C@H](C)n1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C	8733311	WWSYXYDJJXNSCT-ZETCQYMHSA-N	262.313	2.559	0	50	CFAA	
COc1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)cc1	20118009	JVWRRBCVSDUHFD-KBPBESRZSA-N	279.380	2.573	0	50	CFAA	
CC[C@@H](CO)N(Cc1ccccc1C)Cc1[nH]cnc1C	55412978	HJIPCIVFAUVIKE-INIZCTEOSA-N	287.407	2.800	0	50	CFAA	
O=C(O)Cc1cccc(NC(=O)c2ccccc2)c1	20226912	NHHLTORYOVGHJT-UHFFFAOYSA-N	255.273	2.566	0	50	CFAA	
CCc1ccccc1O[C@@H](C)C(=O)NCc1ccccn1	20042536	JVMMEBHGURQKFM-ZDUSSCGKSA-N	284.359	2.728	0	50	CFAA	
CCN(CCn1cccn1)c1nc(C)nc2sccc12	55414806	DFMKVGRXWBLWJP-UHFFFAOYSA-N	287.392	2.723	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](Nc2ccncc2)C1	114295303	HRVKCBKFPSDJGL-LBPRGKRZSA-N	263.341	2.503	0	50	CFAA	
O=C([C@H]1CCCOC1)N1CC=C(c2cccs2)CC1	117723354	OVEBYVPKXVLTGS-ZDUSSCGKSA-N	277.389	2.790	0	50	CFAA	
CC1(C)C[C@@H](c2nc(-c3nc[nH]n3)no2)c2ccccc2O1	351190445	WDUAIKAMWHSVDL-SNVBAGLBSA-N	297.318	2.548	0	50	CFAA	
CN(C/C=C/c1ccncc1)C[C@H](O)Cc1ccccc1	353767852	MHGNPGMSEQCVOT-KRZKXXONSA-N	282.387	2.630	0	50	CFAA	
CC[C@@H]1CN(C(=O)Cc2ccc(SC)cc2)CCO1	172273056	YLRJCTKFNSTEDF-CYBMUJFWSA-N	279.405	2.588	0	50	CFAA	
CC(C)CN1CCC(N2CCC[C@H](c3cc[nH]n3)C2)CC1	67920192	HQLQWMJMNWSXQH-HNNXBMFYSA-N	290.455	2.710	0	50	CFAA	
CC(C)OC(=O)N1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1	72418567	PTCDYHAKQKXCGI-ZDUSSCGKSA-N	291.347	2.794	0	50	CFAA	
CN(C/C=C/c1ccccc1)CCCc1nccn1C	215710827	NWDHTWOUPGXXBK-UXBLZVDNSA-N	269.392	2.998	0	50	CFAA	
CC1(C)CCC(CN2CCO[C@H]3CCOC[C@@H]32)CC1	368335035	XSTJSERYJFFLKZ-GJZGRUSLSA-N	267.413	2.693	0	50	CFAA	
CS[C@@H](C)CCN1CCCN(Cc2ccccn2)CC1	216438898	STIDZYPIJXVWRJ-HNNXBMFYSA-N	293.480	2.731	0	50	CFAA	
Cc1occc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1	334226026	ZFOGHRCHIDSDCG-DZGCQCFKSA-N	289.306	2.675	0	50	CFAA	
O=C(C[C@H]1CCNC1)N1CC2(CCCC2)c2ccccc21	129522689	SWSOECRCNNHSSD-CQSZACIVSA-N	284.403	2.845	0	50	CFAA	
CC(C)(C)NC(=O)N[C@H]1CSc2ccccc21	336458182	PJJFCWULJJHHQP-JTQLQIEISA-N	250.367	2.931	0	50	CFAA	
O=C(NCC1(CO)CCC1)c1cc2c(Cl)cccc2[nH]1	216415640	WLXLASLZIJVNON-UHFFFAOYSA-N	292.766	2.714	0	50	CFAA	
c1ccc(Cn2ccnc2SCOC2CCC2)nc1	240912283	IXDHKQOXVCSXMY-UHFFFAOYSA-N	275.377	2.945	0	50	CFAA	
C[C@]1(c2ccc(F)cc2)Oc2cc(NN)ccc2C1=O	71780618	CHMGLYJNVDDXGL-OAHLLOKOSA-N	272.279	2.602	0	50	CFAA	
c1ccc([C@@H](NCCn2ccnc2)c2nccs2)cc1	131857441	IFRBEFFQIRLYBH-CQSZACIVSA-N	284.388	2.719	0	50	CFAA	
CSCc1ccc(C(=O)N[C@H](C)c2nc(C)c[nH]2)o1	223607723	XKTYXMYNJAVOFT-SECBINFHSA-N	279.365	2.665	0	50	CFAA	
COc1ccc([C@](O)(Cc2ccccn2)C2CC2)cc1	96027047	MBMHNVAGLKZPFR-KRWDZBQOSA-N	269.344	2.931	0	50	CFAA	
O=Cc1c(-c2ccccc2)nn2ccnc(Cl)c12	96530788	FOJLOKXXHFOQKI-UHFFFAOYSA-N	257.680	2.862	0	50	CFAA	
CCCn1ncc(C(=O)N2Cc3ccccc3C2)c1C	91933149	ASZGJQKWWYBQSY-UHFFFAOYSA-N	269.348	2.758	0	50	CFAA	
CO[C@H]1COCC[C@@H]1CC(=O)Nc1ccc2c(c1)CCC2	294387380	OJDBJXBYVVYAMO-ZBFHGGJFSA-N	289.375	2.555	0	50	CFAA	
Cc1[nH]c2c(C(=O)N3C[C@@H]4CCCN[C@@H]4C3)cccc2c1C	97347569	DCIUXHDXMHVCHA-XJKSGUPXSA-N	297.402	2.609	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H]1C[C@H](O)C1	244748478	OIGKZOXPHHODCM-GIPNMCIBSA-N	285.746	2.758	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	245231536	FHTDJADPCODJBQ-UNXFNURESA-N	279.339	2.553	0	50	CFAA	
COC(=O)c1csc2nc(N3CCCC3)sc12	252523261	CFBZLXYHQUGFCY-UHFFFAOYSA-N	268.363	2.745	0	50	CFAA	
NCC1(c2ccc(I)cc2)CCC1	263623425	HKBWIQSDTBSWAU-UHFFFAOYSA-N	287.144	2.672	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1cnn([C@@H](C)C(=O)O)c1	534577635	ZRBYFFOQFWNSNV-JTQLQIEISA-N	290.319	2.521	0	50	CFAA	
CCCC[C@@H](NC(=O)CCN1CCCC1)c1cccnc1	822830937	SYPYFJPLEFJSHL-MRXNPFEDSA-N	289.423	2.915	0	50	CFAA	
CC(C)C/C=C(\CN1CCCNC(=O)C1)c1ccccc1	670448682	PWEKXQFZLGOUJH-LICLKQGHSA-N	286.419	2.938	0	50	CFAA	
C=CC(=O)N(Cc1ccccc1)[C@@H]1COC(C)(C)C1	863971272	MPIBCAOJWMKHCK-AWEZNQCLSA-N	259.349	2.769	0	50	CFAA	
COC(=O)/C=C/c1cc(C)cc(Br)c1	757183746	GHXZYHFPDWDLRD-ONEGZZNKSA-N	255.111	2.944	0	50	CFAA	
C[C@@H](N[C@@H]1COc2ccc(F)cc21)c1ccnc(O)c1	1875253860	ZMFHADAFCYTIMM-NOZJJQNGSA-N	274.295	2.711	0	50	CFAA	
Cc1coc(CNc2cc(-c3n[nH]c(C)n3)ccc2C)n1	1875284732	JSOHOQYHPQTGRJ-UHFFFAOYSA-N	283.335	2.997	0	50	CFAA	
COC(=O)c1ncc(N=c2cc[nH]cc2)c2ccccc12	1875388569	GZADKIBSQAGPEK-UHFFFAOYSA-N	279.299	2.582	0	50	CFAA	
CCCO[C@H]1CCCN(C[C@](C)(O)C(F)(F)F)CC1	242156014	WVBLTBAGBRACKT-RYUDHWBXSA-N	283.334	2.581	0	50	CFAA	
CCSc1ccccc1NC(=O)[C@H]1CCCCN1	37767978	KBGIQCITUXZHKV-GFCCVEGCSA-N	264.394	2.879	0	50	CFAA	
CCCS(=O)(=O)c1ccc(Br)cc1	60148735	ILRRBENNUDNIJR-UHFFFAOYSA-N	263.156	2.633	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)NC1CCC(N)(C(F)(F)F)CC1	1536221920	YBROSIIZYMNZBT-UHFFFAOYSA-N	282.306	2.714	0	50	CFAA	
COc1cccc(C(=O)N2C[C@H](C3CC3)[C@H]2C2CC2)c1	408520784	WYZQOMWXJRHWFK-HZPDHXFCSA-N	271.360	2.956	0	50	CFAA	
CCCC(=O)N1CC[C@H](C)[C@H](CNC(=O)OC(C)(C)C)C1	408520757	VPQIXQVGJZVIGY-QWHCGFSZSA-N	298.427	2.796	0	50	CFAA	
COc1cccc([C@@H](Nc2cnn(C)c2)C2CC2)c1	170596258	WZKHQVBBVLQAFK-HNNXBMFYSA-N	257.337	2.992	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCc2nccnc2C1	668735696	MYFFOOJSZPDXBG-SDNWHVSQSA-N	265.360	2.938	0	50	CFAA	
Cc1c(C(=O)N2CC(F)C2)oc2c(F)cccc12	680262193	PSFNPWYIXQUDFZ-UHFFFAOYSA-N	251.232	2.674	0	50	CFAA	
CCc1ccccc1C(=O)N[C@H](CCO)c1ccco1	192497527	RYCYMATZUPUITD-CQSZACIVSA-N	273.332	2.696	0	50	CFAA	
Brc1cnc(/C=C/c2csnn2)s1	193051013	QEMIONCRWQRRRW-OWOJBTEDSA-N	274.168	2.928	0	50	CFAA	
CC(C)OC[C@H](O)COc1cc(F)ccc1Cl	193254321	VOUUOQHUAHANAB-JTQLQIEISA-N	262.708	2.644	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@@H]2CCC[C@H]21	738443088	UWIHAZAMAAEFAB-WCBMZHEXSA-N	251.717	2.751	0	50	CFAA	
CCCC1(C(=O)N(C)Cc2noc(C3CC3)n2)CCC1	563291000	QUQKXIWHIBBADH-UHFFFAOYSA-N	277.368	2.876	0	50	CFAA	
CCN1CCC[C@H]1CN1CCC(N2CCCCCC2)CC1	1506418673	UVFRNNRKLPSMMK-SFHVURJKSA-N	293.499	2.811	0	50	CFAA	
CC(C)c1nccn1[C@@H](C)C(=O)Nc1cnn(C(C)C)c1	1529150899	AZQVSTQSHODXDB-LBPRGKRZSA-N	289.383	2.984	0	50	CFAA	
CSc1nccc(N(C)CCN2CCCC[C@@H]2C)n1	1704325956	PQSRABATVAAVRV-LBPRGKRZSA-N	280.441	2.509	0	50	CFAA	
CCOC(=O)CC1=CCN(C(=O)OC(C)(C)C)CC1	34056993	JTXJOFSHWZCHKH-UHFFFAOYSA-N	269.341	2.507	0	50	CFAA	in-vitro
Oc1ccc(Cl)c(CN2C[C@H]3C[C@H](O)[C@H]3C2)c1Cl	1772704003	HPUAIRNRTXSKLZ-LWINAJNOSA-N	288.174	2.512	0	50	CFAA	
O=C(CC1CC1)N[C@@H]1CCCN(Cc2ccccc2F)C1	11814037	DPLDUOFLBBUBKL-OAHLLOKOSA-N	290.382	2.706	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1	13624063	IFKIXFKQKMALKX-UHFFFAOYSA-N	282.343	2.997	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	13619142	FOTZYIZUFUHESJ-AWEZNQCLSA-N	277.364	2.773	0	50	CFAA	
CC[C@H](Oc1ccccc1C)C(=O)NCc1ccccn1	16602352	XHGSOJCBPZVABG-HNNXBMFYSA-N	284.359	2.864	0	50	CFAA	
CCc1c(C(=O)NCc2cccnc2)csc1C	16604821	QCVMDOPCDMYPPI-UHFFFAOYSA-N	260.362	2.944	0	50	CFAA	
CCCC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O	167010851	YWHUDYFVQTUJSY-GHMZBOCLSA-N	271.357	2.887	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1cccc(C(=O)O)c1	237375524	GNKNVGXXDMQZRV-RISCZKNCSA-N	291.347	2.919	0	50	CFAA	
CC(C)(CC(=O)O)CC(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3	683302677	OQQPAWWTEROEIJ-VTXSZYRJSA-N	293.407	2.915	0	50	CFAA	
O=C(O)[C@@H]1c2ccccc2OCCN1CCc1ccccc1	903927641	KQDWVHHBHNPCHZ-KRWDZBQOSA-N	297.354	2.749	0	50	CFAA	
CN(C(=O)[C@H]1CCOC2(CCCC2)C1)c1ccc(F)cn1	905883936	ZPJOQULSBOMHMC-LBPRGKRZSA-N	292.354	2.923	0	50	CFAA	
O=C(Cc1c(Cl)cccc1Cl)NC[C@@H]1CCCO1	7609121	KVYYUWWIYUPTNA-VIFPVBQESA-N	288.174	2.831	0	50	CFAA	
O=C(Nc1ccc2ccccc2c1)c1cc[nH]c(=O)c1	155302127	WTZJOTQGUYVJLY-UHFFFAOYSA-N	264.284	2.780	0	50	CFAA	
COc1ccc2cc(-c3nccc(N)n3)ccc2c1	50867230	HSLOYKNFMJOIDV-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
O=C(O)c1c(C(F)F)nc2c(Br)cccn12	1857783302	YTGPDUCWEQEIJR-UHFFFAOYSA-N	291.051	2.733	0	50	CFAA	
c1cc(-c2csc(O[C@@H]3CCOC3)n2)n(C2CC2)n1	2325777982	UUIFXWBBCKYWCJ-SNVBAGLBSA-N	277.349	2.509	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)NCC[C@@H]1CC2CCC1CC2	2325843114	VPUXXTGGSWOFSG-DQRRXLOISA-N	250.386	2.910	0	50	CFAA	
C[C@@H]1C[C@@H]2CN(Cc3c(F)ccc4[nH]ccc34)CCN2C1	2325854329	YEMSMSWYPYDAOI-CHWSQXEVSA-N	287.382	2.833	0	50	CFAA	
C[C@H](NC1=NC[C@H]2[C@@H](C)CCCN12)c1cccs1	2325863324	DORKFLRCXROCGN-SRVKXCTJSA-N	263.410	2.869	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(F)ccc2N)C1	118832266	UYWBHQMQBNDLMI-NSHDSACASA-N	296.342	2.796	0	50	CFAA	
Cc1c(C=O)c2ccccc2n1CC(=O)NC1CCCC1	310371	LFYUFYXWYKRBEU-UHFFFAOYSA-N	284.359	2.821	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)NC[C@H]1CCCO1	442895	XXWXJGJUFJIAHF-MRXNPFEDSA-N	285.343	2.514	0	50	CFAA	
C[C@@H]1CN(C(=S)Nc2ccc(F)cc2F)C[C@@H](C)O1	611968	NPDWSOFXZHOTRV-RKDXNWHRSA-N	286.347	2.771	0	50	CFAA	
C[C@@H](O)CNCCOc1cccc(Oc2ccccc2)c1	2880217	PXGNBLIXBYCABN-CQSZACIVSA-N	287.359	2.828	0	50	CFAA	
CC(=O)c1c(C(C)=O)c(C)n(C[C@@H]2CCCO2)c1C	2891250	XLEGTPGEYYAHOH-ZDUSSCGKSA-N	263.337	2.689	0	50	CFAA	
Cc1cccc(NC(=O)CN2CCC(C)CC2)c1C	3538683	XJTQCBLNCAMRDD-UHFFFAOYSA-N	260.381	2.974	0	50	CFAA	
CN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(Cl)n1	6169227	ZPJVABJQJKDWFQ-FZMZJTMJSA-N	268.788	2.674	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccc(F)cc2F)CC1	6879364	OLAGSXXPFCICTG-UHFFFAOYSA-N	283.322	2.524	0	50	CFAA	
CCn1cc(CNC(=O)Nc2ccc(C)cc2)c(C)n1	999999	ADTNEWIYWOEXPC-UHFFFAOYSA-N	272.352	2.842	0	50	CFAA	
COc1ccc(C=O)cc1OCCCO[C@@H]1CCCCO1	225827207	WTMXKYPJLNMBCT-MRXNPFEDSA-N	294.347	2.820	0	50	CFAA	
Cc1cccc(C(=O)Nc2cnc3ccc(C)cn3c2=O)c1	9029306	OMJQZMKCOXRTPU-UHFFFAOYSA-N	293.326	2.564	0	50	CFAA	
Cc1cc(C[C@@H](C)NC(=O)CC2=CCCCC2)[nH]n1	67642616	WFNAURROCKBUMA-LLVKDONJSA-N	261.369	2.656	0	50	CFAA	
FC(F)(F)c1ccccc1-n1cnnc1-c1cn[nH]c1	67654573	RMMOOALDVHATCI-UHFFFAOYSA-N	279.225	2.676	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2ccccc2C)c(C)c1	20252614	LCAHKQACUQYAGJ-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
O=C(c1ccc(-n2ccc(-c3cnccn3)n2)cc1)C1CC1	65525904	VQMOFUQZNGHJNP-UHFFFAOYSA-N	290.326	2.922	0	50	CFAA	
CC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)CCc1ccco1	230092996	ZYWNSVFXAASJCA-BPLDGKMQSA-N	278.348	2.959	0	50	CFAA	
Cc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)no1	2995961	XYGFHZBZKSRWHF-UHFFFAOYSA-N	292.163	2.931	0	50	CFAA	
Cc1c[nH]cc1C(=O)NCCc1cc(C(F)(F)F)ccn1	356630810	OJOWWLDZEHMMBF-UHFFFAOYSA-N	297.280	2.709	0	50	CFAA	
Cc1cccc([C@@H](C)C(=O)NC(C)(C)c2nc(C)no2)c1	330579833	SXDJTBXCKNEJDB-LLVKDONJSA-N	287.363	2.841	0	50	CFAA	
CSCc1cc(C(=O)N(C)C2CCNCC2)ccc1F	125396887	YMJMNUDSJKGZDZ-UHFFFAOYSA-N	296.411	2.513	0	50	CFAA	
COC[C@H](NC(=O)[C@@H]1CCC(F)(F)C1)c1ccc(C)o1	331096466	MBDSGFZUOUUYEF-MNOVXSKESA-N	287.306	2.827	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@H]2[C@@H]3c4ccccc4C[C@H]32)s1	262702544	AYZZDTQURFYIIF-LERXQTSPSA-N	299.351	2.514	0	50	CFAA	
CC(C)(C)OC(=O)NCCCNCc1ccccc1	38420153	MUCVPGXECWXUCZ-UHFFFAOYSA-N	264.369	2.691	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N1CCC[C@H]2CN(C)C[C@H]21	335142425	UYHZPAXCVGVXBJ-LSDHHAIUSA-N	287.407	2.861	0	50	CFAA	
CN(C)C1(CN[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)CCOCC1	239869368	CYUZJUDQRFPCNZ-UHDSXZAQSA-N	292.467	2.512	0	50	CFAA	
COc1ccc(CN(C)C(=O)N[C@H]2CCC[C@H]2F)cc1	455101590	GLCOIRZPXUGKOU-KGLIPLIRSA-N	280.343	2.727	0	50	CFAA	
CCCS(=O)(=O)N1CCCCC[C@H]1c1ccco1	77471127	DKUOSXGOBVJZQJ-LBPRGKRZSA-N	271.382	2.937	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NCCCN1CCCC1	339328265	PLNWVSNZJRIAON-UHFFFAOYSA-N	275.396	2.911	0	50	CFAA	
CCOC(=O)c1[nH]ccc1NC(=O)OC(C)(C)C	146728033	SNPMOXPMDVCCEM-UHFFFAOYSA-N	254.286	2.538	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc3occc3c2)CC[C@]1(C)O	92020107	RYYOIFAIEMLEIQ-BZNIZROVSA-N	273.332	2.666	0	50	CFAA	
C[C@H](CNc1cc(C2CC2)ncn1)Oc1cccnc1	92004728	UOCHQFHAQQKWED-LLVKDONJSA-N	270.336	2.628	0	50	CFAA	
CC(C)c1noc(-c2cnc(-c3cccnc3)nc2)n1	95356333	MHARGGBNTJDYEG-UHFFFAOYSA-N	267.292	2.712	0	50	CFAA	
Cc1nc([C@@H]2CCCCN2)ncc1C(=O)Nc1ccccc1	242620201	PXZZBGURPCTYTO-HNNXBMFYSA-N	296.374	2.852	0	50	CFAA	
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cncn1C	347914917	RDSSDMDMFMMPBM-UHFFFAOYSA-N	287.407	2.709	0	50	CFAA	
COC1(OC)[C@H]2[C@H]3[C@@H]4[C@@H]5c6ccccc6[C@@H]6[C@H]([C@H]52)[C@H]1[C@@H]3[C@H]64	254701141	IXJVHNRUAPNVNA-CVYURNCWSA-N	280.367	2.854	0	50	CFAA	
COc1ccccc1-c1cc(CN[C@@H]2CCSC2)on1	534585903	VXSMRTBIWAJOQO-LLVKDONJSA-N	290.388	2.945	0	50	CFAA	
CN(C)[C@H]1CCCN(Cc2cccc3cc[nH]c23)C1	271162552	QNCMDHHFODENMW-HNNXBMFYSA-N	257.381	2.694	0	50	CFAA	
COc1cccc2c1CN(Cc1cc(C)c(C(=O)O)o1)C2	629373626	NQWITRUWUJDZFS-UHFFFAOYSA-N	287.315	2.811	0	50	CFAA	
CCCc1nc(C(=O)NCc2ccc(F)cc2)co1	273464839	FWAQQSYJERDETL-UHFFFAOYSA-N	262.284	2.696	0	50	CFAA	
CC(C)NCc1nc(-c2ccc(Cl)cc2)no1	564332	KRFFBLYJEXFYQU-UHFFFAOYSA-N	251.717	2.888	0	50	CFAA	
Cc1cc([C@H]2CCCCN2Cc2nc[nH]c2C)no1	299770581	SMGAQRHDEIXXSL-CQSZACIVSA-N	260.341	2.742	0	50	CFAA	
C[C@H](Cn1cccn1)C(=O)NCCC1=CCCCC1	827627994	IDVNJNCYDOLKBK-CYBMUJFWSA-N	261.369	2.526	0	50	CFAA	
COCC1(n2cnc3c(C)cc(C)cc3c2=O)CCCC1	824349398	LUUKJIOBYXERDT-UHFFFAOYSA-N	286.375	2.929	0	50	CFAA	
Cc1cccc(N2CCC(N[C@H]3CCCN(C)C3)CC2)c1	584896000	HZQGHFNMCCVSRX-KRWDZBQOSA-N	287.451	2.648	0	50	CFAA	
CN1CCCC[C@H]1CNC(=O)c1sccc1Cl	584890828	HDMFBGQPLZGOKX-VIFPVBQESA-N	272.801	2.616	0	50	CFAA	
CCOC(=O)c1cc(Br)oc1Br	65337211	HHVVONFJFFOMEF-UHFFFAOYSA-N	297.930	2.981	0	50	CFAA	in-vitro
CCN=c1[nH]c(C)cc(=NCc2ccccc2C(C)C)[nH]1	1875304983	BMTKHOFFROBHGJ-UHFFFAOYSA-N	284.407	2.796	0	50	CFAA	
O=C(c1nc(C2CC2)no1)N1CC[C@@H]2CCC[C@H]2CC1	1875323832	AUAHBIMNGIMXHT-QWRGUYRKSA-N	275.352	2.599	0	50	CFAA	
CN1[C@H]2CC[C@@H]1CCN(C(=O)Nc1ccc3c(c1)CCC3)C2	1076025344	UTMDZPBDEOXSAY-SJORKVTESA-N	299.418	2.876	0	50	CFAA	
Cc1ccccc1CNc1nc2ccccc2[nH]c1=O	44804447	ZPFCJNPUXZSXMF-UHFFFAOYSA-N	265.316	2.844	0	50	CFAA	
COc1cccc([C@@H]2CCN(CCC(=O)O)C2(C)C)c1	1594125077	KZBXSLMLRLQESH-AWEZNQCLSA-N	277.364	2.738	0	50	CFAA	
CC[C@@]1(CO)CCCN(C(=O)Nc2cc(C(C)C)on2)C1	275217759	KPBVWLFXUQTMKD-OAHLLOKOSA-N	295.383	2.814	0	50	CFAA	
Cc1cccc2c(CCN3C(=O)N[C@H](C(C)C)C3=O)c[nH]c12	170592568	BQYNYFFEZGQKHU-CQSZACIVSA-N	299.374	2.595	0	50	CFAA	
Cc1c[n+]([O-])ccc1N1CCC[C@H](Nc2ccccc2)C1	170613127	PBCGSHJRWDNUGL-INIZCTEOSA-N	283.375	2.709	0	50	CFAA	
O=C(O)c1nc(-c2ccnc(Cl)c2)n2ccccc12	170626202	CHQBEYDFDQUXNF-UHFFFAOYSA-N	273.679	2.748	0	50	CFAA	
CC(C)C(C)(C)CNC(=O)NCCc1cscn1	186874178	MHGPPRPVSHHECB-UHFFFAOYSA-N	269.414	2.667	0	50	CFAA	
Cc1noc(C)c1CNCc1ccc(C(C)(C)O)cc1	187510777	MLLIQVRPRCTEBH-UHFFFAOYSA-N	274.364	2.809	0	50	CFAA	
Cc1csc([C@H](C)CNC(=O)Nc2ncccc2F)n1	194012067	JHIPDAHWJFXMSA-MRVPVSSYSA-N	294.355	2.911	0	50	CFAA	
CCc1c(C)noc1NC(=O)[C@@H](C)n1nc(C)cc1C	1529179091	VEPGRQQAVJXLRK-LLVKDONJSA-N	276.340	2.558	0	50	CFAA	
Cc1ncc(Cl)c(N(C)CC[C@@H]2CCCCO2)n1	1704326131	XWQGWZLFTHMWRI-NSHDSACASA-N	269.776	2.834	0	50	CFAA	
O[C@@H]1CCC[C@]12CCCN(CCc1ccccc1)C2	1704301134	LZWONOPJRFJURE-IAGOWNOFSA-N	259.393	2.856	0	50	CFAA	
COc1c[nH]c(COCC2CCCCCC2)cc1=O	1616038988	QVLADMQLNGYVKF-UHFFFAOYSA-N	265.353	2.871	0	50	CFAA	
CC[C@H](Nc1nnc(C(C)(C)N)o1)c1ccccc1	1772701749	MPJKCNTUZUXMRL-NSHDSACASA-N	260.341	2.827	0	50	CFAA	
C[C@@H](c1cccs1)N(C)C(=O)CCc1cn[nH]c1	20254859	SFYRUFDIYQSJFS-JTQLQIEISA-N	263.366	2.623	0	50	CFAA	
NCCNC[C@H]1COC2(CCCCCCCCCCC2)O1	19287646	LYESBOJVXBJVBZ-INIZCTEOSA-N	298.471	2.951	0	50	CFAA	
CC(=O)Nc1ccc(-c2nccn2C2CCOCC2)cc1	1857703634	PURCFSWPKUEIKZ-UHFFFAOYSA-N	285.347	2.860	0	50	CFAA	
OCc1ccnc(-c2cnc3cc(F)ccc3c2)c1	1875248762	MUOLDZLZZOPDHF-UHFFFAOYSA-N	254.264	2.928	0	50	CFAA	
Cc1ccc(CN(C)c2ncnc3nc(N)ccc23)cc1	301749571	AEVANNBGOLQSFU-UHFFFAOYSA-N	279.347	2.552	0	50	CFAA	
C[C@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)CCN	237686995	AQIIAAKTMUTEMA-WDEREUQCSA-N	268.788	2.639	0	50	CFAA	
Cc1nc([C@@H]2CCCN(C(=O)c3ccoc3Cl)C2)no1	365049813	BLCFPSFJEOSYDN-SECBINFHSA-N	295.726	2.644	0	50	CFAA	
C[C@H](N)CC(=O)N1CCC[C@@]2(CCCc3ccccc32)C1	261867807	QIAISWIVAQWDLD-KSSFIOAISA-N	286.419	2.620	0	50	CFAA	
CC(C)[C@@H]1CCN1C(=O)C(C)(C)c1ccc2c(c1)OCO2	497908909	FSHSZIMWFZYNAO-ZDUSSCGKSA-N	289.375	2.950	0	50	CFAA	
CC(C)(CC(=O)NC[C@H]1CCC[C@@H]1O)c1ccccc1	266159721	CTHDFIKNQDTQQI-HIFRSBDPSA-N	275.392	2.632	0	50	CFAA	
CC1(c2ccccc2C(=O)N2CC[C@](C)(C(=O)O)C2)CC1	907598499	QHDVXYVXXRKJQJ-KRWDZBQOSA-N	287.359	2.675	0	50	CFAA	
Cc1[nH]nc(NC(=O)N[C@](C)(C2CC2)C(F)(F)F)c1C	933583080	ZDVJURWIXDFLHX-LLVKDONJSA-N	290.289	2.879	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCC[C@H](C)C2)cc1C	6730657	ZSOHJHUUQOSOQJ-LBPRGKRZSA-N	260.381	2.974	0	50	CFAA	
CC(C)N1CCC(N(C)CCC[C@H]2CCCO2)CC1	32503404	KSUFFOUHGNQUQD-INIZCTEOSA-N	268.445	2.750	0	50	CFAA	
CC(C)=CCC[C@H](C)NCC1(CO)CCOCC1	90662528	HOTYMJMLPHMVKU-AWEZNQCLSA-N	255.402	2.500	0	50	CFAA	
OC[C@H](Cc1ccccc1)N[C@H]1CC2CCC1CC2	382171568	WIADRILNSXNAKS-GQGLESIBSA-N	259.393	2.758	0	50	CFAA	
CN1C(C)(C)CC(NC(=O)c2ccco2)CC1(C)C	128635	HNSXUDDDKURXOU-UHFFFAOYSA-N	264.369	2.661	0	50	CFAA	
CCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3	522296	USIKSLUEABCMSZ-UHFFFAOYSA-N	296.417	2.992	0	50	CFAA	
CN(C(=S)NC(=O)c1ccc(F)cc1)c1ccccc1	615369	BTGQLDNCEZRIMB-UHFFFAOYSA-N	288.347	2.977	0	50	CFAA	
C[C@H](NC(=O)c1ccc(Cl)s1)[C@@H]1CCCO1	1052176	XFKZUYGPQMBHEA-YUMQZZPRSA-N	259.758	2.699	0	50	CFAA	
CC(C)CNC(=O)C(=O)Nc1cccc(Cl)c1Cl	2331727	SVLDYMYHVSWVFU-UHFFFAOYSA-N	289.162	2.704	0	50	CFAA	
CN(C)CCCNC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C	2899323	TWZZTFDWLZJSSG-ONGXEEELSA-N	293.238	2.646	0	50	CFAA	
Cc1ccccc1NC(=O)C(=O)NCCC1=CCCCC1	2966581	XRBVXVIGODOSMK-UHFFFAOYSA-N	286.375	2.940	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1	2989905	NMYDESCEGMOQEH-UHFFFAOYSA-N	287.450	2.805	0	50	CFAA	
CCOP(=O)(CN1CCCCCC1=O)OCC	3684521	PKBXUQXEXAXBLY-UHFFFAOYSA-N	263.274	2.613	0	50	CFAA	
CC1CCN(C(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)CC1	4143532	QCIIEWDBHSLYJI-HNNXBMFYSA-N	290.338	2.577	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2nc(CO)cs2)CC1	4277330	RDZWXODJIWMJPE-UHFFFAOYSA-N	298.408	2.750	0	50	CFAA	
COc1ccc(NC(=O)Cn2c(C)nc3ccccc32)cc1	4385768	RCQGWRXNINSDMR-UHFFFAOYSA-N	295.342	2.992	0	50	CFAA	
CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1	4842495	PFEZBDBBAIOTPM-UHFFFAOYSA-N	253.261	2.848	0	50	CFAA	
CN(C)CCCNC(=S)Nc1ccc(Cl)cc1	6371947	REPOIEHQYMCSAC-UHFFFAOYSA-N	271.817	2.578	0	50	CFAA	
Cc1ccccc1CC(=O)N1CCN(c2ccccc2)CC1	6715504	IZHAPRSGLXGFPE-UHFFFAOYSA-N	294.398	2.886	0	50	CFAA	
COC[C@H]1CCCN1C(=O)COc1c(C)ccc(C)c1C	55369776	SXOABAKLHICJJS-OAHLLOKOSA-N	291.391	2.628	0	50	CFAA	
Cc1ccccc1C(=O)NCCCN1CCC(C)CC1	10540211	IWJGAPSFCICQHA-UHFFFAOYSA-N	274.408	2.847	0	50	CFAA	
CCCC[C@@H]1CCCN1C(=O)CSc1nc(CC)n[nH]1	55109017	BVOIWXRRNOJITE-LLVKDONJSA-N	296.440	2.640	0	50	CFAA	
CC(C)=CCN1CCCN(C(=O)c2cccs2)CC1	112351839	UBUCWWPFJCCWCG-UHFFFAOYSA-N	278.421	2.862	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)Cc1ncccc1C(=O)O	65427187	FITYAZIRGYRDGC-OAHLLOKOSA-N	285.347	2.758	0	50	CFAA	
Cc1ccnc(-n2nccc2NC(=O)[C@@H]2C[C@H]2C2CC2)c1	135674576	ZLPGTPOGUOFLNX-QWHCGFSZSA-N	282.347	2.560	0	50	CFAA	
C=CC(=O)N1CCC[C@H](CC(=O)OC(C)(C)C)CC1	328598558	NATTWAIHRZSPIB-LBPRGKRZSA-N	267.369	2.533	0	50	CFAA	
OC1=NC[C@H](CN2CCc3[nH]c4ccc(F)cc4c3C2)C1	328599700	SXAZPONSDOEGBQ-SNVBAGLBSA-N	287.338	2.642	0	50	CFAA	
COc1ccc([C@H](NC(=O)Nc2cccnn2)C2CC2)cc1	151853638	OQLLWQGVRWDNHW-OAHLLOKOSA-N	298.346	2.758	0	50	CFAA	
O=S1(=O)CC[C@@H](CCc2cccc3cc[nH]c23)C1	77386537	ASUFPHFJEIVBJZ-LLVKDONJSA-N	263.362	2.535	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCCCC[C@H]1CO	215498697	PIAWZCFGEQFUCM-NSHDSACASA-N	285.334	2.710	0	50	CFAA	
O=C(C[C@H]1CCCN1)N1CCCC[C@H]1Cc1ccccc1	361699570	GXFIFLYDOHDWHH-SJORKVTESA-N	286.419	2.752	0	50	CFAA	
CC(C)Cn1cc(NC(=O)N2CCC3(CCC3)C2)cn1	154926521	JUACUANNKDHIAA-UHFFFAOYSA-N	276.384	2.947	0	50	CFAA	
COC(=O)CCCCCNC(=O)OCc1ccccc1	35153619	SQILAZKASNYAGB-UHFFFAOYSA-N	279.336	2.646	0	50	CFAA	
Cc1c[nH]cc1C(=O)N(C)[C@H](CO)c1ccc(Cl)cc1	456085577	XDABEVQJDKJLKJ-CQSZACIVSA-N	292.766	2.782	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCC[C@@H]([C@H](C)N)C3)c2n1	237496331	IDFOIYALIHALJY-DZGCQCFKSA-N	297.402	2.743	0	50	CFAA	
Cn1cc(NC[C@@H]2CCC=CO2)c(-c2ccccn2)n1	375731969	PNHNMRCKFIWGGQ-LBPRGKRZSA-N	270.336	2.587	0	50	CFAA	
C[C@H](Cc1ccccc1)N1C(=O)NC(=O)[C@H]1c1ccccc1	71771001	RGMJIGDRQDVZJO-CZUORRHYSA-N	294.354	2.911	0	50	CFAA	
c1ccc2oc(N3CCC[C@H](c4ncc[nH]4)C3)nc2c1	75721863	JOWIRXNFFMZOBO-NSHDSACASA-N	268.320	2.935	0	50	CFAA	
Cc1ccc(CNc2cc(C3CC(O)C3)nc(N)n2)cc1C	218988846	HXMYQCXERPMJMJ-UHFFFAOYSA-N	298.390	2.526	0	50	CFAA	
CC[C@H](OC1CCCCC1)C(=O)NCc1ccc[nH]1	132798124	XRDZJYWOPSSURM-AWEZNQCLSA-N	264.369	2.759	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2cc(N)ccc2C1	220348811	BMSHTNGOWZABQM-CYBMUJFWSA-N	262.353	2.651	0	50	CFAA	
CC(C)c1ccc(C(=O)N2CCOc3ccncc32)cn1	132462603	KRTKGNGSQQVBHW-UHFFFAOYSA-N	283.331	2.639	0	50	CFAA	
CCC[C@@H](CC(=O)O)NC(=O)c1sccc1Cl	135740634	WCGHQLRWIXIXML-ZETCQYMHSA-N	275.757	2.775	0	50	CFAA	
O=C(NCCC[C@@H]1CCOC1)c1cc2ccccc2cn1	223740196	IYQVZGAYNSUOJX-CYBMUJFWSA-N	284.359	2.781	0	50	CFAA	
Cc1[nH]ncc1C(=O)NC[C@@H]1CCCc2ccccc21	194575976	SCBUJJMHMQRANH-ZDUSSCGKSA-N	269.348	2.568	0	50	CFAA	
COC1(c2ccccc2)CCN(c2cc(C)nc(N)n2)CC1	91426957	FPQZTLOEEUTYJR-UHFFFAOYSA-N	298.390	2.509	0	50	CFAA	
CCC[C@H](C(=O)c1cccc2c1OCO2)N1CCCC1	97758807	LBRDQHPPVAYKTK-CYBMUJFWSA-N	275.348	2.863	0	50	CFAA	in-vitro
CC(C)[C@]1(O)CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1C	91474447	NHNWUXBVPOXNQS-RDTXWAMCSA-N	287.403	2.584	0	50	CFAA	
Cc1cccc(C(=O)N2CC[C@]3(CCOC3)C2)c1Cl	179168445	QDFBMDTVFBXMBH-HNNXBMFYSA-N	279.767	2.901	0	50	CFAA	
Cc1nc(CCCC(=O)O)n(-c2cccc(C)c2C)n1	96130645	UFOVTSITRKBHLJ-UHFFFAOYSA-N	273.336	2.600	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc(Cl)nc1C(=O)O	95743324	QFRAYUMXMVTFBO-UHFFFAOYSA-N	272.688	2.780	0	50	CFAA	
CCc1csc(CNc2nc3c(s2)c(C)nn3C)n1	95525547	HJDIJOFGWUUEQO-UHFFFAOYSA-N	293.421	2.969	0	50	CFAA	
CCCO[C@H](C)CNC(=O)Nc1cccc(N(C)C)c1	96180922	FNYOKDRBMWRKAQ-GFCCVEGCSA-N	279.384	2.689	0	50	CFAA	
CCNC(=O)Nc1ccc(-c2cccc(OC)n2)cc1	96138707	OSJLNCCZSSBNHL-UHFFFAOYSA-N	271.320	2.899	0	50	CFAA	
Cc1nccc(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@@H]32)n1	247967050	QZTJPLWILRDHRG-KYOSRNDESA-N	273.380	2.826	0	50	CFAA	
CCn1ccnc1CN(C)[C@@H](c1ccccn1)C1CC1	244724624	MXOCEICZCMNPNF-MRXNPFEDSA-N	270.380	2.881	0	50	CFAA	
CN(CC(=O)NCc1ccc2ccccc2n1)C1CCCC1	299793304	IMFZIGNDFREAEX-UHFFFAOYSA-N	297.402	2.725	0	50	CFAA	
C[C@@]1(C(=O)NC2(C3CCCC3)CC2)CCCCO1	827654688	RFNBCNGQGIQRSY-AWEZNQCLSA-N	251.370	2.785	0	50	CFAA	
O=C(NCC1CCN(Cc2ccc(Cl)o2)CC1)C1CC1	827698503	QJKOOUWNKZXHLU-UHFFFAOYSA-N	296.798	2.671	0	50	CFAA	
C[C@H](Cc1cccs1)n1cnc2cccnc2c1=O	584898177	QCWUQKFQQDRDDN-SNVBAGLBSA-N	271.345	2.657	0	50	CFAA	
CC[C@@H](C(=O)NC(C)(C)c1ccc(OC)cc1)N(C)CC	822549785	IATZBYLRBFGJTH-HNNXBMFYSA-N	292.423	2.777	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C1CSCCSC1	823672282	WVFIIBSRJBJRJQ-UHFFFAOYSA-N	299.509	2.740	0	50	CFAA	
Cn1cnc2ccc(OC[C@@H]3C[N@@]3Cc3ccccc3)cc21	1875379241	OMPJWFWXOYWJSP-YCRPNKLZSA-N	293.370	2.837	0	50	CFAA	
Cn1ccc(CNc2ccc(-c3ccno3)cc2)cc1=O	1168402507	JCSIEMRKJWCLLJ-UHFFFAOYSA-N	281.315	2.652	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)N1CCCCCC1	16579231	UMRTUUIKZMJIPW-UHFFFAOYSA-N	271.357	2.532	0	50	CFAA	
Cc1cnc2c(cnn2CC(=O)N2CCC[C@H]3CCC[C@H]32)c1	895536479	DQRDHXJVZORCIZ-UKRRQHHQSA-N	298.390	2.531	0	50	CFAA	
CC[C@H]1[C@H](Nc2ncnc3ccccc23)[C@H]2CCO[C@@H]12	1565515805	NXGYSDHHZZHVFF-FDEJFUCISA-N	269.348	2.855	0	50	CFAA	
CC(C)c1ccc([C@@H]2C[C@H]2NC(=O)C(C)(C)CN)cc1	170048958	DKZYOGBJDDRYLJ-LSDHHAIUSA-N	274.408	2.767	0	50	CFAA	
COC1(c2ccccc2)CN(c2ncnc3ccccc23)C1	553707539	DZFLCHGCLDMYMK-UHFFFAOYSA-N	291.354	2.992	0	50	CFAA	
C[C@H](CNCCS(=O)(=O)C(C)(C)C)c1ccccc1	191918694	SQPRYQOSYSTKNV-CYBMUJFWSA-N	283.437	2.593	0	50	CFAA	
c1ccc2c(c1)CC[C@@H]2Cc1nc([C@@H]2CCCN2)no1	647149709	QDHCWYGNJBDYRI-OCCSQVGLSA-N	269.348	2.767	0	50	CFAA	
Cc1noc2ncnc(NC[C@H]3Cc4ccccc43)c12	193389849	MLCSJFNHQJZHSW-LLVKDONJSA-N	266.304	2.678	0	50	CFAA	
C/C(=C\C(=O)N1CCCC[C@H]1CN)c1ccccc1F	585086633	MHEVJYOACXYAIY-XSNHNAGMSA-N	276.355	2.569	0	50	CFAA	
CC(=O)NC(C)(C)C[C@H](C)NCc1ccc(F)c(C)c1	1506415474	YHZAKILKAREDED-LBPRGKRZSA-N	280.387	2.917	0	50	CFAA	
NC(=O)c1cnn2cc(-c3cc4ccccc4s3)cnc12	1506423613	GTOFCYFTQXYGGU-UHFFFAOYSA-N	294.339	2.710	0	50	CFAA	
COc1ccc(NC(=O)c2cccnc2Cl)cc1	369260	NGPGZYZITIPWRZ-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	in-vitro
CC(C)c1cc(NS(=O)(=O)c2ccccc2)no1	225444014	HETGBEWCSUNAGH-UHFFFAOYSA-N	266.322	2.599	0	50	CFAA	
OC1([C@H](NCCc2cccnc2)c2ccccc2)CCC1	1615553618	XJZZEZQRJOFRSA-QGZVFWFLSA-N	282.387	2.870	0	50	CFAA	
COCc1nccc(N2CCC[C@@H]2CCc2ccccn2)n1	1615615288	ODQYRVPWBVCTDZ-OAHLLOKOSA-N	298.390	2.620	0	50	CFAA	
C[C@H](NC(=O)C1CC(C)(O)C1)c1cc2cc(F)ccc2o1	1615626312	KKXCGYGCMSKWAH-BAJKAOOYSA-N	291.322	2.910	0	50	CFAA	
Cc1ncsc1CN(C)c1ncnc(Cl)c1F	1616033398	ONSFHBWBSYOGOA-UHFFFAOYSA-N	272.736	2.670	0	50	CFAA	
N[C@H](CNc1ncc(Cl)cc1Br)C1CC1	162825942	GAVLPPVZIOYCCR-SECBINFHSA-N	290.592	2.647	0	50	CFAA	
c1cc2c(c(-n3ccnc3-c3ccncc3)c1)CCO2	1772819732	RCILJWOXGOTBTP-UHFFFAOYSA-N	263.300	2.869	0	50	CFAA	
O=C(O)/C=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	1776111331	PHAONPGCNXBXPM-SOFGYWHQSA-N	258.229	2.743	0	50	CFAA	
Cc1cc(C)c(C(=O)CSc2nccc(N)n2)c(C)c1	12445037	JVMPXLJXCFYWMV-UHFFFAOYSA-N	287.388	2.959	0	50	CFAA	
CCN(CC)c1ncccc1CNC(=O)c1ccoc1C	12480338	UKMPXNUXTGNCHG-UHFFFAOYSA-N	287.363	2.759	0	50	CFAA	
COc1cccc([C@]2(C)NC(=O)c3ccccc3N2)c1	12537671	RGPFHPIMUUDQTD-INIZCTEOSA-N	268.316	2.723	0	50	CFAA	
CCCN1CCC(NC(=O)C2CCCCC2)CC1	16603469	PJUSJPLXDLNRAZ-UHFFFAOYSA-N	252.402	2.557	0	50	CFAA	
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1	18847044	KQMVAGISDHMXJJ-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	endogenous,in-man
Cc1cc(CCCC(=O)N2C[C@H](C)N[C@H](C)C2)c(C)s1	154275055	TVIVTQXOYLOKAZ-TXEJJXNPSA-N	294.464	2.896	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	2556532	KZNCFIIFMFCSHL-NSHDSACASA-N	279.336	2.643	0	50	CFAA	in-vitro
Cc1cscc1C(=O)N(C)C[C@H]1CCn2ccnc2C1	328618733	DZPAERDUEHFZBZ-LBPRGKRZSA-N	289.404	2.588	0	50	CFAA	
O=C(C[C@H]1C=CCC1)N[C@@H](C(=O)O)c1ccc(Cl)cc1	263139858	JFGQQCDWDGSXCF-IINYFYTJSA-N	293.750	2.938	0	50	CFAA	
CCc1onc(C)c1NC(=O)Nc1cc(C)cnc1OC	161639867	RKJRQBYIFNIQAH-UHFFFAOYSA-N	290.323	2.901	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H]1n1ccnc1)c1cccc2cc[nH]c12	388203248	DYKDWDQUXKZJCZ-CABCVRRESA-N	294.358	2.888	0	50	CFAA	
C[C@H]1CN(Cc2nc(-c3ccccc3)no2)Cc2c[nH]nc21	931455605	ODCQRKXWHPTJEQ-NSHDSACASA-N	295.346	2.579	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccsc2)c(C(=O)O)c1	349103075	BAZIOCWRMOIJOG-UHFFFAOYSA-N	297.357	2.556	0	50	CFAA	
CCO[C@H]1COCC[C@H]1Nc1cccc(OC(F)F)c1	686592857	PFVPUYUDQJKHAH-OLZOCXBDSA-N	287.306	2.894	0	50	CFAA	
O=C(c1ccc(-c2ccccc2F)o1)N1CCOCC1	2891251	LXRDGNAQRRNEDT-UHFFFAOYSA-N	275.279	2.558	0	50	CFAA	
COc1cc(Cl)cc2[nH]c(C(=O)N3CCC3)cc12	2325766286	SDMCTDVMTYSNSQ-UHFFFAOYSA-N	264.712	2.676	0	50	CFAA	
Cc1cc(NC(=O)CCn2cccc2)c2[nH]cnc2c1	2325824478	CHIUJJWININAFZ-UHFFFAOYSA-N	268.320	2.702	0	50	CFAA	
COc1ccccc1OC(=O)c1ccccc1OC(C)=O	348	HSJFYRYGGKLQBT-UHFFFAOYSA-N	286.283	2.840	0	50	CFAA	in-man
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1	43881	KBTVSWYPEPWISA-GFCCVEGCSA-N	253.367	2.558	0	50	CFAA	
Fc1ccc(Cn2nnc(-c3ccc(F)cc3)n2)cc1	52784	BUWYNSKLBHBNFN-UHFFFAOYSA-N	272.258	2.667	0	50	CFAA	
Oc1ccccc1-c1noc(-c2ccccc2O)n1	245770	ICXPUAVXHNLPEO-UHFFFAOYSA-N	254.245	2.815	0	50	CFAA	
COC(=O)CCC(=O)Oc1ccc2ccccc2c1	271162	QHPNISVHWFHSPR-UHFFFAOYSA-N	258.273	2.698	0	50	CFAA	
CCCC(=O)NC(=S)Nc1c(C)cccc1C	455728	HCUOMNWKERXRHD-UHFFFAOYSA-N	250.367	2.917	0	50	CFAA	
CC(C)NC(=O)c1ccc(COCC(F)(F)F)cc1	467271	JOZSNUSRAYBHSA-UHFFFAOYSA-N	275.270	2.904	0	50	CFAA	
CC(C)COC(=O)CCCCC(=O)OCC(C)C	1693415	RDOFJDLLWVCMRU-UHFFFAOYSA-N	258.358	2.945	0	50	CFAA	endogenous,in-man
O=C(NC1CCCCC1)C(=O)c1c[nH]c2ccccc12	2601402	RHKKRPHBYSHRHN-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
COc1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1	2965943	OXMFQXWSRBXLNO-GFCCVEGCSA-N	298.342	2.511	0	50	CFAA	
CCOC(=O)c1cnc2cc(-c3cccc(C)c3)nn2c1O	6499540	KJZDVRMTHQUCTE-UHFFFAOYSA-N	297.314	2.587	0	50	CFAA	
CC(C)Oc1ccc(C(=O)NCc2ccncc2)cc1	6715946	DLUMPRQGZVYUSY-UHFFFAOYSA-N	270.332	2.799	0	50	CFAA	
CCCCS(=O)(=O)N1c2ccccc2C[C@@H]1C	6741327	NESIPWZWSKCRJE-NSHDSACASA-N	253.367	2.568	0	50	CFAA	
CC(C)c1cc(N2C[C@@H](F)C[C@H]2CO)nc(C(C)C)n1	343996581	ZEUAIPPBBWFJEA-RYUDHWBXSA-N	281.375	2.633	0	50	CFAA	
CC[C@@H](C)NCCOCCOc1ccc(C)cc1	2822393	LTKSIEXKOGMXBM-CQSZACIVSA-N	251.370	2.779	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@H](C(=O)O)CC[C@H]21	309627667	OXPYEHRHRGYJIP-IJLUTSLNSA-N	283.368	2.887	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1Cc2ccccc2O1	247988030	KWTNSPKZPSNMGY-OSAQELSMSA-N	259.349	2.685	0	50	CFAA	
CCCn1nc2c(c1C)[C@H](CCSC)CC(=O)N2	65433669	SCHYOJQDEGSNOR-SNVBAGLBSA-N	267.398	2.780	0	50	CFAA	
c1ccc(Cc2nc(CN3CCCOCC3)cs2)cc1	20515370	SAIZRVWTCIEOII-UHFFFAOYSA-N	288.416	2.956	0	50	CFAA	
CCCn1ccnc1Cn1ccnc1-c1ccoc1	77342035	YIZAKEKSGICHBR-UHFFFAOYSA-N	256.309	2.798	0	50	CFAA	
Cc1nc(N2CCCC2)nc(-c2ccncc2)c1C	67723037	XPWNQARHHRLXBW-UHFFFAOYSA-N	254.337	2.756	0	50	CFAA	
Fc1cc(F)cc(Cc2nn3c(C4CC4)nnc3s2)c1	20716242	BZASMBVTFMZTRL-UHFFFAOYSA-N	292.314	2.932	0	50	CFAA	
CCOCCCN1CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](C)C1	229694934	KHKHBMOJXSMUPN-LSDHHAIUSA-N	298.471	2.676	0	50	CFAA	
COc1cccc(CN(C)[C@H]2CCN(C(C)(C)C)C2=O)c1	425382898	JJWGZECMCQMDPR-HNNXBMFYSA-N	290.407	2.526	0	50	CFAA	
O=C(c1cn2c(n1)CCCC2)N1CCc2cccc(F)c2C1	252491987	MASHRMOFMHIESX-UHFFFAOYSA-N	299.349	2.557	0	50	CFAA	
CO[C@@H]1CCC[C@H](CC(=O)NCc2ccncc2C)C1	282020867	XHMCQBFPVPZLHG-DZGCQCFKSA-N	276.380	2.602	0	50	CFAA	
C[C@H](Oc1ccccc1-n1cccc1)c1ccnc(N)n1	1400964	WSIITRAIBNSKCD-LBPRGKRZSA-N	280.331	2.990	0	50	CFAA	
CC(C)(C)OC(=O)NCc1cccc(N2CCOC2=O)c1	149511002	YVYTUBJRTPRZDE-UHFFFAOYSA-N	292.335	2.668	0	50	CFAA	
Cc1cc(CN2CC(N3CCCC[C@H]3C)C2)oc1C	72139027	CYSAJXJRDLCGFT-CYBMUJFWSA-N	262.397	2.955	0	50	CFAA	
Cc1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)c2c(C)nn(C)c2n1	72418236	NXMYDKKIAMDQTB-GRYCIOLGSA-N	271.368	2.581	0	50	CFAA	
O=C(NCCc1cc2ccccc2o1)c1ccnc(F)c1	123910551	VAXKBUNTLSVJOK-UHFFFAOYSA-N	284.290	2.939	0	50	CFAA	
CC[C@H](C)NC[C@H](O)COc1ccc(Cl)c(C)c1	32119660	PLOMLGYSFVSGPV-RYUDHWBXSA-N	271.788	2.776	0	50	CFAA	
CS[C@H](C)CCN1CCCN(Cc2ccccn2)CC1	216438940	STIDZYPIJXVWRJ-OAHLLOKOSA-N	293.480	2.731	0	50	CFAA	
O=C(O)[C@@H]1Cc2ccccc2N(Cc2ccoc2)C1	236459768	KXQAEEYUBZXPOV-CYBMUJFWSA-N	257.289	2.543	0	50	CFAA	
Cc1ncc(NC(=O)c2ncsc2C(F)(F)F)cn1	338524451	OTXYQKLIGXKRRG-UHFFFAOYSA-N	288.254	2.513	0	50	CFAA	
O=C(c1cccc2nc[nH]c12)N1CCC[C@@H](OCC2CC2)C1	372355299	FXYJXVIHDPVLPJ-CYBMUJFWSA-N	299.374	2.594	0	50	CFAA	
CC(C)c1ccsc1C(=O)N1CCO[C@@H](CF)C1	335217595	XOLNRJMTKLKVKU-JTQLQIEISA-N	271.357	2.682	0	50	CFAA	
COC1(OC)CCC(O)(c2ccc(F)cc2)CC1	71772802	RXGSYVNTKBPHNZ-UHFFFAOYSA-N	254.301	2.576	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N[C@@H]2CCc3cncn3C2)CC(C)(C)C1	606443671	HCTIYDPNNBFYJD-MGPQQGTHSA-N	289.423	2.777	0	50	CFAA	
CN(C)c1ccc(Nc2ncnc3c(F)cccc23)cn1	242242370	XUHBYBLXQYHGOY-UHFFFAOYSA-N	283.310	2.974	0	50	CFAA	
CSc1ncc(CN2CCc3sccc3C2)cn1	223221781	NCQLWDJZVGGYIR-UHFFFAOYSA-N	277.418	2.818	0	50	CFAA	
O=C(c1cnco1)N1CCC[C@H](c2ccccc2)C1	221192867	TUFZZUHLCHMXCL-ZDUSSCGKSA-N	256.305	2.694	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)c3cccnc3C)C[C@@H]2C1	222805547	PFPYWNMDFBAKCE-KGLIPLIRSA-N	256.349	2.818	0	50	CFAA	
OC1CC(c2cc(NCc3cccc4[nH]ccc34)ncn2)C1	222422032	ZEPPNNJCZSFZIW-UHFFFAOYSA-N	294.358	2.808	0	50	CFAA	
CCn1ccnc1[C@H]1CCCN(C(=O)OC(C)C)C1	91896482	BKKPWTPBUUCUPA-LBPRGKRZSA-N	265.357	2.627	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)C/C=C/c2ccc(F)cc2)C1	237950232	PJMUSCIGWBUGEZ-CHWPNHQFSA-N	291.322	2.552	0	50	CFAA	
Cc1cccc2cc(C(=O)N3CCSCC3)n(C)c12	91644683	LYTVXXOMOLCFEO-UHFFFAOYSA-N	274.389	2.676	0	50	CFAA	
Cc1nc(C)c(C)c(N[C@@H](c2nccn2C)C(C)C)n1	91269861	KIEBFAAMWNSSAO-CYBMUJFWSA-N	273.384	2.945	0	50	CFAA	
CCOCc1nc(CSC)n(-c2ccccc2C)n1	95512816	CVLQVYKPYMHDQJ-UHFFFAOYSA-N	277.393	2.975	0	50	CFAA	
Cc1cccnc1[C@@H](C)NC(=O)CCc1n[nH]c(C)c1C	534660443	IBMKNFUTMZPPND-CYBMUJFWSA-N	286.379	2.540	0	50	CFAA	
CCCN1CC[C@H](CN=c2[nH]nc(C)c3ccccc23)C1	534592662	UCTHJVXFFYKJQK-CQSZACIVSA-N	284.407	2.504	0	50	CFAA	
C[C@H]1CCCN1C(=O)NCc1ccc(F)c(F)c1	267848057	MXFPYFYYVJSRKW-VIFPVBQESA-N	254.280	2.659	0	50	CFAA	
Oc1cc(Br)cc(OC(F)F)c1F	263625215	XSZSPVZEONYNON-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
NCCOc1ccc(F)cc1C(=O)N1CCCCCCC1	299769405	XKWVOPVDCPJUCJ-UHFFFAOYSA-N	294.370	2.570	0	50	CFAA	
CC[C@@H](NC(=O)Cc1sc(C)nc1C)c1ncc(C)[nH]1	670454910	CLLMZXGHODIKBT-LLVKDONJSA-N	292.408	2.601	0	50	CFAA	
C=CC(=O)N1CCCc2c(OC(F)F)cccc21	863971496	VMXFOKUHIAFINZ-UHFFFAOYSA-N	253.248	2.753	0	50	CFAA	
Cc1cc(C(=O)O)ccc1C(=O)N1CCC[C@H]1C(C)C	1875278059	VPLGEIRALKVXNF-AWEZNQCLSA-N	275.348	2.954	0	50	CFAA	
COCc1ccccc1CNc1cccc2c1CCNC2=O	1875284449	ZZGLVKWELHFHAK-UHFFFAOYSA-N	296.370	2.731	0	50	CFAA	
O=C(NCc1cccc(-c2ccccn2)n1)OCC1CC1	1875275566	WOPDPYXBVNBZAT-UHFFFAOYSA-N	283.331	2.780	0	50	CFAA	
CN(C[C@H]1Cc2ccccc2O1)C1CCSCC1	244633522	GEJMCLOYMLMLAN-CQSZACIVSA-N	263.406	2.818	0	50	CFAA	
N=C(N)c1ccc(-n2cccn2)cc1-c1ccccc1	888099596	SHDVLXFFLWRVDA-UHFFFAOYSA-N	262.316	2.823	0	50	CFAA	
Cc1cc(-c2noc([C@H]3CCc4cn[nH]c4C3)n2)c(C)o1	277925593	JTAXAVXBOWASIV-JTQLQIEISA-N	284.319	2.942	0	50	CFAA	
CC[C@H](NC(=O)C1(Nc2ccccc2)CC1)[C@H](O)C(C)C	585131200	OEHSUUXLAJMBSL-LSDHHAIUSA-N	290.407	2.543	0	50	CFAA	
CCC(CC)(CC(=O)O)NC(=O)c1cc(C)cs1	909377086	YCZWCCJQJYEPIZ-UHFFFAOYSA-N	269.366	2.820	0	50	CFAA	
CCc1ccccc1OCCN(CC)Cc1cnn(C)c1	1529133320	IGCVDNNZCCAVAB-UHFFFAOYSA-N	287.407	2.883	0	50	CFAA	
Cc1ccc(C(=O)N(CC(=O)O)CC2CC2)c(Cl)c1	235876998	PUBOHNQRWBNERK-UHFFFAOYSA-N	281.739	2.585	0	50	CFAA	
CCC(CC)(CC(=O)O)NC(=O)c1ccc(Cl)o1	262236534	WAQMNJRORTVZGV-UHFFFAOYSA-N	273.716	2.696	0	50	CFAA	
Nc1n[nH]c2nc(-c3ccccc3)c3c(c12)CCC3	5819268	NIBSBHMONDSYJH-UHFFFAOYSA-N	250.305	2.696	0	50	CFAA	
Cc1ccc(CS(=O)(=O)NCCc2ccccc2)cc1	16578560	RQCBBVNTYJIVQA-UHFFFAOYSA-N	289.400	2.657	0	50	CFAA	
O=C(NCCC1=CCCCC1)C(=O)Nc1ccccc1F	4583658	PCDNSMPITAQPQH-UHFFFAOYSA-N	290.338	2.771	0	50	CFAA	
CCc1nc2ccccc2n1Cc1noc(C2CC2)n1	122750236	AOQDFQVZGMOAAV-UHFFFAOYSA-N	268.320	2.907	0	50	CFAA	
Cc1cc(C(=O)NCc2cc(F)ccc2F)nn1C(C)C	448907198	CLAYZAWYYSCZKY-UHFFFAOYSA-N	293.317	2.981	0	50	CFAA	
CCCCC[C@H](C)NC(=O)[C@H]1CCCC[C@H]1C(=O)O	239038989	FGJYDKATMIMGFF-RWMBFGLXSA-N	269.385	2.962	0	50	CFAA	
Cc1conc1COc1ccc([C@@H]2CCC(=O)N2)cc1	902787994	JFZOSIQAKYNMNF-ZDUSSCGKSA-N	272.304	2.513	0	50	CFAA	
CSCC[C@@H](C)NC[C@@H](O)COc1ccc(C)cc1C	20539299	NCEUVMQXCDDGQA-HUUCEWRRSA-N	297.464	2.774	0	50	CFAA	
CCOCCCNc1ccc(Br)c(C)n1	230075154	DSIUEORLIZXKKF-UHFFFAOYSA-N	273.174	2.991	0	50	CFAA	
CC[C@H](COC)N[C@H]1CCN(Cc2ccccc2)C[C@H]1C	252512281	OTECVMHJLUSALA-NXHRZFHOSA-N	290.451	2.912	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C	32590631	JGKJQRUAPFYZHZ-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
CC(C)c1cc(CO)nc(-c2cc(F)c(F)cc2CO)n1	2325802049	DVHSHIJNKUGJTE-UHFFFAOYSA-N	294.301	2.530	0	50	CFAA	
Cc1noc(C(C)C)c1C(=O)N[C@@H]1C[C@]1(C)C(F)F	2325803432	GMTDPWRIRZVGIT-OQPBUACISA-N	272.295	2.880	0	50	CFAA	
O=C(O)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	87958	TWESYTWUFWEEIU-LBPRGKRZSA-N	297.310	2.916	0	50	CFAA	
CCOc1ccc(NC(=O)CSC2=NCCS2)cc1	413060	QQJROEDYLZPMFL-UHFFFAOYSA-N	296.417	2.860	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)N(c1ncc(C)s1)C2	464721	XDRAWJLYSDTNSM-UHFFFAOYSA-N	290.344	2.629	0	50	CFAA	
CCOCCc1nnc(NC(=O)C2CCCCC2)s1	2847182	YJVRUOFFCPQFAW-UHFFFAOYSA-N	283.397	2.636	0	50	CFAA	
CCc1ccc(C(=O)Nc2ccc3nn(C)nc3c2)s1	2356162473	CVVRWFOYGOFDKP-UHFFFAOYSA-N	286.360	2.845	0	50	CFAA	
COc1ccccc1NC(=O)OC[C@H]1CCCCN1C	4566632	FXRAYLUFYVJHQO-GFCCVEGCSA-N	278.352	2.728	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@@H](C)N2CCC[C@H](C)C2)cc1	4834856	JBXDCVZZZNLFSO-LSDHHAIUSA-N	295.448	2.889	0	50	CFAA	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1F	4838959	YBMBSWPGSPTNHJ-BONVTDFDSA-N	287.290	2.993	0	50	CFAA	
CCOc1ccc(-n2nc3ccc(NC(C)=O)cc3n2)cc1	4841492	SEZJJMHSTGGMGD-UHFFFAOYSA-N	296.330	2.778	0	50	CFAA	
COc1ccc(-c2nc3ccccc3nc2NN)cc1	6660440	AAEFREKEVIRPML-UHFFFAOYSA-N	266.304	2.591	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc2c(c1)OCO2)c1ccncc1	6714541	GMRJPCUTGIBZDV-SNVBAGLBSA-N	285.303	2.693	0	50	CFAA	
CCc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1	6726209	SFBQAHAXFFLHNW-UHFFFAOYSA-N	298.795	2.953	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@@H]3CN4CCCC[C@@H]4[C@H]3C2)c1	225250261	LJCQJMNXAZJMSS-BHYGNILZSA-N	299.418	2.943	0	50	CFAA	
C[C@H](c1cccc(Cl)c1)N1CC[C@@H](C(=O)O)C1	226444005	ZWPIZMPINOGBLZ-MWLCHTKSSA-N	253.729	2.808	0	50	CFAA	
CN(Cc1ccco1)C(=O)c1nc2ccc(F)cc2[nH]1	20233191	DXXFEQQSHGZWDX-UHFFFAOYSA-N	273.267	2.567	0	50	CFAA	
CCSCCN(C(=O)c1cc[nH]n1)C1CCCCC1	55060450	FHXLSQDWQCHGOF-UHFFFAOYSA-N	281.425	2.938	0	50	CFAA	
O=C1O[C@H]2C=CC=C[C@H]2C(O)=C1Cc1ccccc1	109868846	OJHFUJGQLLLBMR-OCCSQVGLSA-N	254.285	2.709	0	50	CFAA	
CCC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1	59740759	DMHMGFFYSCLTSZ-QWHCGFSZSA-N	282.428	2.576	0	50	CFAA	
CN(C)CCOc1ccc(Br)cc1F	117233790	ONTAKSUFPNBMBN-UHFFFAOYSA-N	262.122	2.529	0	50	CFAA	
Cc1nc(CN[C@H](C)CCn2ccnc2C)cs1	67740141	KMVXMMZNQFQQIT-SNVBAGLBSA-N	264.398	2.525	0	50	CFAA	
Cc1nc(N)sc1-c1nc(-c2ccsc2)no1	20784570	FGTKXAUXAQFCJM-UHFFFAOYSA-N	264.335	2.812	0	50	CFAA	
Cc1cc(N2CCCN(C)CC2)nc2cc(F)ccc12	23634339	RXCWOQNWRGYFPS-UHFFFAOYSA-N	273.355	2.824	0	50	CFAA	
COCC(=O)N1CCC[C@H](CCc2ccccc2F)C1	65382785	AKZMDEXNYXZEIO-CYBMUJFWSA-N	279.355	2.643	0	50	CFAA	
Cc1cnccc1CCN[C@@H]1[C@H]2CCO[C@H]2C12CCCC2	252511630	IWCLPZAQHOGIPC-BRWVUGGUSA-N	286.419	2.870	0	50	CFAA	
Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1	104315	HYWGSSJEACRWGV-UHFFFAOYSA-N	273.423	2.976	0	50	CFAA	
Cc1nnc(SCCC(=O)NCc2ccccc2)s1	65362730	MSEKJCSSXHQFBU-UHFFFAOYSA-N	293.417	2.645	0	50	CFAA	
O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1O	1429483	JCPRJCBRPBRAEL-MDZDMXLPSA-N	283.283	2.742	0	50	CFAA	
CCCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72116095	JMKXEGMWJJXGSS-CQSZACIVSA-N	299.374	2.991	0	50	CFAA	
CCc1nn(C)c(CC)c1CN[C@@H](C)c1cc(C)on1	282890886	ZICFZPCRVVJXPP-NSHDSACASA-N	276.384	2.692	0	50	CFAA	
CCN(C(=O)c1cncn1C)[C@H](C)Cc1ccsc1	487481242	QSXZBYUSWCXMHQ-LLVKDONJSA-N	277.393	2.575	0	50	CFAA	
CN1CCC(CCNC(=O)CSc2ccccc2)CC1	71375962	CMLDDGZPRNQAMF-UHFFFAOYSA-N	292.448	2.627	0	50	CFAA	
CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12	32087444	HTDHSJFNGYNSLA-UHFFFAOYSA-N	293.326	2.878	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](NC2CCC2)C1	39325928	ATHQFNPWOLJWBO-LBPRGKRZSA-N	254.374	2.528	0	50	CFAA	
Cc1cccc(NC[C@H]2CCCN2C(=O)c2ccoc2)n1	369504394	ALBUJPNVSVIDNC-CQSZACIVSA-N	285.347	2.700	0	50	CFAA	
Cc1cccc2c1CCN2C(=O)NCCc1cscn1	159158780	GVUJJSOULDEWRT-UHFFFAOYSA-N	287.388	2.766	0	50	CFAA	
CCCC[C@@H]1CCCN1C(=O)c1cnc(SC)nc1	219332888	BLRDVUXKCRACKR-GFCCVEGCSA-N	279.409	2.993	0	50	CFAA	
Cn1ccc2c(-c3ccc(CNCCCO)cc3)ccnc21	77406464	ZJOQYNCSOLKVMJ-UHFFFAOYSA-N	295.386	2.712	0	50	CFAA	
O=C1[C@@H]2CCCCN2C(=O)N1[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21	241287054	LJLWMLLEVIVEQC-FXUDXRNXSA-N	296.370	2.532	0	50	CFAA	
CCOC(=O)c1nnc(-c2c(F)cccc2F)s1	328579583	PXKIXTRHHHAQOE-UHFFFAOYSA-N	270.260	2.660	0	50	CFAA	
O=C(CCN1CCCCC1)N1CCC[C@H]1c1nccs1	221369192	YVJQWQUFAGKOSD-ZDUSSCGKSA-N	293.436	2.683	0	50	CFAA	
C[C@H](CC(=O)O)c1ccccc1I	43190904	BGYLABALGVZIFC-SSDOTTSWSA-N	290.100	2.869	0	50	CFAA	
CNc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)ccn1	97785543	HLBJNHATCSQEQW-HNNXBMFYSA-N	296.374	2.886	0	50	CFAA	
CCOCC1(CNc2ncnc3nc(C)cc(C)c23)CC1	95373189	MJFFMFVJIDDYSN-UHFFFAOYSA-N	286.379	2.870	0	50	CFAA	
Cc1cccc(CCNC(=O)CC[C@H]2CCCCN2C)c1	95387112	BDGWBZYZVALCCH-QGZVFWFLSA-N	288.435	2.918	0	50	CFAA	
OC1CCN(c2cc(F)cc(Br)c2)CC1	141421482	FEVHZIAJTALKGV-UHFFFAOYSA-N	274.133	2.549	0	50	CFAA	
c1ccc(N2CCCC2)c(-c2nc([C@@H]3CCOC3)no2)c1	96153975	FTYLYVRKBOFEAU-GFCCVEGCSA-N	285.347	2.841	0	50	CFAA	
C/C(=C\C(=O)O)C(=O)c1ccc(Br)cc1	145949684	XAEKMZAYRBIICQ-VOTSOKGWSA-N	269.094	2.663	0	50	CFAA	
O=C1NCCCc2[nH]c(-c3c(F)cccc3Cl)nc21	95380033	YBLUTLBYLFYRHT-UHFFFAOYSA-N	279.702	2.545	0	50	CFAA	
COC(=O)c1cc(OC)cc(-c2ccc3c(c2)OCO3)c1	97757342	IEZYVBZWHBGYDS-UHFFFAOYSA-N	286.283	2.878	0	50	CFAA	
CC[C@H](C(=O)NC(C)(C)C)N(C)Cc1cccc(O)c1	244874562	XDEIPPIMCRCYRY-CQSZACIVSA-N	278.396	2.517	0	50	CFAA	
CCCOc1cccc(-c2ncc3ncn(C)c3n2)c1	1241589264	MKQSNWGNCQUTMP-UHFFFAOYSA-N	268.320	2.819	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc21)N1CC(N2CCCCC2)C1	534629711	DLFLYUGATJORKU-QGZVFWFLSA-N	299.418	2.554	0	50	CFAA	
CCO[C@@H](CC)CNC(=O)N(C)Cc1cc(C)cc(C)n1	584890724	IRPSDFPSYWNHLO-HNNXBMFYSA-N	293.411	2.655	0	50	CFAA	
Cc1nn(CCCNc2nc[nH]c3nccc2-3)c(C)c1C	825290547	NYYVYOLBJMXSOM-UHFFFAOYSA-N	284.367	2.533	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNc3cc(N)ncn3)[C@@H]1C2	827593185	ZXSKCUOYFKYFMZ-RYUDHWBXSA-N	258.369	2.853	0	50	CFAA	
Cc1csc(CN(C)C(=O)c2c(C3CC3)n[nH]c2C)n1	584893703	DKMABQRDXXDQBV-UHFFFAOYSA-N	290.392	2.633	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2c(F)cc(F)cc12	675081393	BQJQSIANOCRLNF-UHFFFAOYSA-N	271.650	2.882	0	50	CFAA	
Cc1cccc(-n2cc(CN(C)Cc3nonc3C)cn2)c1	670461236	MWGDATUWBMGIDV-UHFFFAOYSA-N	297.362	2.504	0	50	CFAA	
CN(C(=O)Cc1cccnc1)c1cc(-c2ccccc2)[nH]n1	1875257649	KLCZXQPEAFGONP-UHFFFAOYSA-N	292.342	2.677	0	50	CFAA	
Cc1n[nH]cc1CN(C)[C@@H](C(=O)O)c1ccccc1Cl	1875283387	QJRLHGFMDWJDBN-CYBMUJFWSA-N	293.754	2.629	0	50	CFAA	
Nc1nc(CCCNc2nc3ccccc3o2)cs1	952990748	YADPSVYKZOLPSD-UHFFFAOYSA-N	274.349	2.911	0	50	CFAA	
CCN(Cc1cc2ccccc2o1)C[C@H](C)C(=O)O	86761392	CLBVCYVNROIPBH-NSHDSACASA-N	261.321	2.975	0	50	CFAA	
COC(=O)c1cc(-c2cccc(Br)c2)on1	83161172	CMRCBZBHVKPEIX-UHFFFAOYSA-N	282.093	2.891	0	50	CFAA	in-vitro
CC1(C)CC[C@H](C(=O)Nc2ncccc2Cl)O1	278740419	LPUNAZNIJRFWMT-SECBINFHSA-N	254.717	2.631	0	50	CFAA	
CC(=O)c1cccc(OCCO[C@@H]2CCCCO2)c1	170616302	YKQNMVXBBMRVPA-OAHLLOKOSA-N	264.321	2.811	0	50	CFAA	
Cc1ncc(CNCC[C@@H](C)N(C)C)n1-c1ccccc1	585116816	JKFHZUHEAUHVSM-CQSZACIVSA-N	286.423	2.611	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(OCCc2ccccc2)CC1	191410739	KPBHZGFBUVPQOE-MRXNPFEDSA-N	291.391	2.573	0	50	CFAA	
CN(Cc1nc(-c2cncs2)no1)CC(C)(C)C	904056017	YNJSJYVADGFAOF-UHFFFAOYSA-N	266.370	2.671	0	50	CFAA	
c1cc(CN(Cc2cncs2)C[C@@H]2CCCO2)ccn1	1506428132	NBOSSUPFFXXCJB-AWEZNQCLSA-N	289.404	2.719	0	50	CFAA	
O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O	347421	MWWUYGQSKNGHMI-BQYQJAHWSA-N	288.328	2.512	0	50	CFAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3ccsc3)C[C@H]2C1	1529195648	MOKHYGMJBTUYSV-NMWPEEMBSA-N	292.448	2.939	0	50	CFAA	
CC(=O)N[C@H]1CN(c2ccnc3ccccc23)C[C@@H]1C(C)C	222183380	ZGYVIJDIVMOZEV-WBVHZDCISA-N	297.402	2.832	0	50	CFAA	
Cc1cnn([C@@]2(C(=O)O)CCCC(F)(F)CC2)c1	1776006906	ZJHSRSIYOYSJEO-NSHDSACASA-N	258.268	2.571	0	50	CFAA	
c1ccc2sc(CN[C@]34CCC[C@@H]3NCC4)nc2c1	1616040889	GXRUQMLKNXHBAI-ZFWWWQNUSA-N	273.405	2.671	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)c1cc(O)nc3cc(F)ccc13)C2	1772804198	JFHPQMSDDWUMJD-FVMDXXJSSA-N	286.306	2.562	0	50	CFAA	
Cc1cc(C)c(OCCn2cnc3cc[nH]c3c2=O)c(C)c1	1857668003	JPDIGNHQITZCTA-UHFFFAOYSA-N	297.358	2.729	0	50	CFAA	
Nc1cncc(N2CCC(Cc3ccc(F)cc3)CC2)n1	1857671240	BJESJKHSMVBPFJ-UHFFFAOYSA-N	286.354	2.657	0	50	CFAA	
Cn1cc(CCn2ccnc2-c2ccc(F)cc2F)cn1	1857699947	FUBNNBNKSIEUGS-UHFFFAOYSA-N	288.301	2.805	0	50	CFAA	
Cc1cc(N[C@H](C)CCn2cccn2)cc(C(=O)O)c1	905753435	LAJKCSDWFUDENW-GFCCVEGCSA-N	273.336	2.780	0	50	CFAA	
O=S(=O)(c1ccccc1F)N1CCc2ccccc2C1	420160	XDXLFDWLSVGRAV-UHFFFAOYSA-N	291.347	2.573	0	50	CFAA	
CN(Cc1cccc(O)c1Cl)C[C@H]1CCCCN1C	584892658	CCIGHWBEQQHBEX-CYBMUJFWSA-N	282.815	2.962	0	50	CFAA	
Fc1ccc(NC(=S)NCCc2ccncc2)cc1	614715	BGYRNHHSHOGJTQ-UHFFFAOYSA-N	275.352	2.750	0	50	CFAA	
CC(C)c1csc(CN2CCN(C3CC3)C[C@H]2C)n1	2100543797	YVSSVEALVFDOHA-GFCCVEGCSA-N	279.453	2.935	0	50	CFAA	
COc1ccc([C@H](C)N)cc1C(=O)Nc1ncc(C)s1	2325774867	ZWCYPJBKAAIGOB-VIFPVBQESA-N	291.376	2.732	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1	196133	MPTWQLUMMRYFPO-UHFFFAOYSA-N	280.371	2.957	0	50	CFAA	in-vivo
O=C(CN1CCCCC1)Nc1ccccc1Cl	271574	ZOAUWZPPKWOTQR-UHFFFAOYSA-N	252.745	2.764	0	50	CFAA	
O=C(NC(=S)NCc1ccco1)c1cccc(Cl)c1	316167	XFWWPCAUSUMZGU-UHFFFAOYSA-N	294.763	2.738	0	50	CFAA	
CCOC(=O)CC[C@@H]1CCC[C@@H](CCC(=O)OCC)C1=O	395119	SXEGZONRXURZQK-STQMWFEESA-N	298.379	2.658	0	50	CFAA	
O=C(Nc1ccccc1F)[C@H]1CCCC[C@H]1C(=O)O	398324	OLNKCRIJIUDDAR-VHSXEESVSA-N	265.284	2.655	0	50	CFAA	
CCC(=O)Nc1ccc(NC(=O)c2ccco2)c(OC)c1	442425	KHZXUVYBDATLRZ-UHFFFAOYSA-N	288.303	2.889	0	50	CFAA	
CN(C)CCC(=O)c1cccc(Br)c1	465126	CWQXTHKQDGGMNN-UHFFFAOYSA-N	256.143	2.584	0	50	CFAA	
CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	467222	ZGDGDOSPJHNBOF-UHFFFAOYSA-N	288.269	2.500	0	50	CFAA	
CO[C@@H](C)c1n[nH]c(=Nc2cncc3ccccc23)s1	2356143583	OAZSVQQHYWDRST-VIFPVBQESA-N	286.360	2.959	0	50	CFAA	
O=C(CCc1cccc(F)c1)N[C@H]1CC[C@H](C(=O)O)CC1	2356145958	YVZXJOVTXMPERI-MQMHXKEQSA-N	293.338	2.518	0	50	CFAA	
C1=CC[C@H]([C@H]2OC[C@H](CN3CCCCC3)O2)CC1	4124613	NENUGJWNMCYKJE-KKUMJFAQSA-N	251.370	2.570	0	50	CFAA	
CC(=O)c1ccc(OCCN2CCC[C@@H](C)C2)cc1	4842826	PJQLVHHZYRUUSX-CYBMUJFWSA-N	261.365	3.000	0	50	CFAA	
COc1ccc(N[C@H](C)C(=O)Nc2nccs2)cc1	4973718	YVYGCOVPQJPKRY-SECBINFHSA-N	277.349	2.591	0	50	CFAA	
CCC[C@H](N=c1ccc2nnc(C(F)F)n2[nH]1)C1CCC1	413447783	IVCWQSGPXNXEGH-JTQLQIEISA-N	295.337	2.865	0	50	CFAA	
C[C@@H]([C@H]1Cc2ccccc2O1)N(C)C(=O)Nc1ccncc1	135154392	FKWGYVQNEUUREI-BLLLJJGKSA-N	297.358	2.938	0	50	CFAA	
Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1	100432993	BICBSDHCADVBOF-UHFFFAOYSA-N	296.374	2.744	0	50	CFAA	
Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1	22479866	LCYOGAJBXRAIFV-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
CC1(CNC(=O)N2CC=C(c3cccs3)CC2)COC1	117967224	KDAFZGQGZFJZHB-UHFFFAOYSA-N	292.404	2.583	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2csc(C)n2)C1	77339580	RJKZDFKMGGTEFO-GFCCVEGCSA-N	282.409	2.730	0	50	CFAA	
O=C(NCCCn1ccc2ccccc21)c1ccncc1F	20540089	MNWMBNFOTOYLCX-UHFFFAOYSA-N	297.333	2.996	0	50	CFAA	
CC[C@@H](NC(=O)c1cccn(C)c1=O)c1ccc(C)cc1C	215558540	FACNQAJMOQUXIO-MRXNPFEDSA-N	298.386	2.883	0	50	CFAA	
O=C(CC1(O)CCCC1)N[C@@H]1CCCc2sccc21	137380695	PWKMJWYNRRYUPJ-GFCCVEGCSA-N	279.405	2.937	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccc(C(=O)O)s2)c1	67769996	HFSYMSKHBLMMKZ-UHFFFAOYSA-N	275.329	2.863	0	50	CFAA	
CCNc1c(Br)cnc(Cl)c1N	38540312	GLLKZSMRYAAZPF-UHFFFAOYSA-N	250.527	2.512	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CNC[C@H](O)c1ccncc1	152651897	VTBMCCSRFGDGMH-IMJJTQAJSA-N	260.381	2.697	0	50	CFAA	
CC(C)c1cncnc1N1CC(c2cccnc2)C1	72127129	XPWAJVMJAIUJHR-UHFFFAOYSA-N	254.337	2.599	0	50	CFAA	
CC[C@H](Cn1ccnc1)n1cnc2scc(C)c2c1=O	32587086	RFENOQIHXQIOOL-LLVKDONJSA-N	288.376	2.614	0	50	CFAA	
COC(=O)[C@@H](Sc1cccnn1)c1ccsc1	241965547	UTTGOAQSAZEWQY-JTQLQIEISA-N	266.347	2.545	0	50	CFAA	
Cc1n[nH]c(C)c1CNc1nccc(CCC(F)(F)F)n1	71775963	FABDCLFTRGTFMM-UHFFFAOYSA-N	299.300	2.924	0	50	CFAA	
O=C(c1csc2ccccc12)N1CC(OC(F)F)C1	334710723	HTHADCSXAAENCH-UHFFFAOYSA-N	283.299	2.965	0	50	CFAA	
CCOC(=O)c1nccn1[C@@H]1CCN(Cc2ccccc2)C1	71575363	DDUZWNLTDSSUEG-OAHLLOKOSA-N	299.374	2.507	0	50	CFAA	
Cn1cc(C(=O)N2CC3(CCCC3)C2)c(C2CCC2)n1	335241844	OYALMSVWDOQFIN-UHFFFAOYSA-N	273.380	2.704	0	50	CFAA	
CC[C@H]1COCCN1C(=O)c1cccc(OC(F)F)c1	77407189	RWNXVBPCWUDPHA-NSHDSACASA-N	285.290	2.539	0	50	CFAA	
C[C@@H]1C[C@@H](c2cccnc2)N(C(=O)c2cccc(CO)c2)C1	335759960	XGYQUUPCYYJNIT-DYVFJYSZSA-N	296.370	2.797	0	50	CFAA	
CN(C(=O)Nc1nncs1)C1CCCCCC1	43128295	MDPFWJIROVSZOL-UHFFFAOYSA-N	254.359	2.725	0	50	CFAA	
OC[C@@H]1CCC[C@@H]1N[C@@H]1CCSc2ccccc21	224127897	KPQVKDYAVRSKFE-FPMFFAJLSA-N	263.406	2.974	0	50	CFAA	
CCC(=O)Nc1cccc(-c2nnc3n2CCCC3)c1	221633312	UHJUJLYSBRDHRV-UHFFFAOYSA-N	270.336	2.630	0	50	CFAA	
Cc1ccc(C(=O)C2CCN(CCC(=O)O)CC2)c(C)c1	532712090	PDFZJAWOSGXTQL-UHFFFAOYSA-N	289.375	2.673	0	50	CFAA	
CCc1cccc(OC2CN(c3cccc([C@H](C)O)n3)C2)c1	96152361	SPXRDTKOVSOJPS-ZDUSSCGKSA-N	298.386	2.965	0	50	CFAA	
Cc1ccc(CCNC(=O)CC[C@H]2CCCCN2C)cc1	95371605	WVAYSVZCTSOUFG-QGZVFWFLSA-N	288.435	2.918	0	50	CFAA	
Cc1cc(C(=O)N(C)CC[C@@H](O)c2ccccc2)cc(C)n1	97547657	WPDXHZJNPXYSRQ-QGZVFWFLSA-N	298.386	2.894	0	50	CFAA	
CN(C(=O)Cc1ccc(F)cc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C	245344189	XZWPAPCWEAPGRH-FVQBIDKESA-N	291.366	2.640	0	50	CFAA	
CN(CCCc1cccnc1)C[C@H]1CCN(C)C1(C)C	252482846	DOZVRYVISFQAGJ-MRXNPFEDSA-N	275.440	2.676	0	50	CFAA	
COc1cc([C@H](C)O)c(Br)c(OC)c1OC	253471496	UAZQFKMPZSJWPH-LURJTMIESA-N	291.141	2.528	0	50	CFAA	
CSCC(=O)Nc1ccccc1Cn1ccnc1C	824881575	HNXIXKGWUCMIHY-UHFFFAOYSA-N	275.377	2.541	0	50	CFAA	
Clc1ccc2nc(CCCN[C@@H]3CCOC3)[nH]c2c1	584900024	TZQAJULVJLHGPA-LLVKDONJSA-N	279.771	2.527	0	50	CFAA	
CCc1ccc2ncn(CC[C@H]3CCCOC3)c(=O)c2c1	584890496	OPMZAFPPNAWLOD-CQSZACIVSA-N	286.375	2.776	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(C(=O)CC2CCCC2)C1	62869532	BALHSGGYHHZWLB-OAHLLOKOSA-N	267.369	2.670	0	50	CFAA	
CC(C)(F)c1nc(COc2ccc(Cl)nc2)no1	864097094	NMINNMUCXZAPSQ-UHFFFAOYSA-N	271.679	2.902	0	50	CFAA	
CCOc1cc(Br)ccc1C(=O)NC1CC1	65337031	RIVUMXSITHSCTI-UHFFFAOYSA-N	284.153	2.740	0	50	CFAA	in-vitro
Cc1nccnc1COc1cnn(Cc2ccc(F)cc2)c1	1875313323	ORZFFQFHWYSAAJ-UHFFFAOYSA-N	298.321	2.748	0	50	CFAA	
Cc1cc(C)c(CNC(=O)NC2CC(CCO)C2)c(C)c1	892462372	PAOYJILRYWQFKE-UHFFFAOYSA-N	290.407	2.572	0	50	CFAA	
CC(C)c1cccc(COC(=O)CO[C@@H]2CCOC2)c1	1774476588	YQMNYGJMYPZAEY-OAHLLOKOSA-N	278.348	2.659	0	50	CFAA	
Cc1csc(N2CCN(C[C@H]3CCCCO3)C[C@H]2C)n1	247972379	SWXIVJQPSWWEPU-ZIAGYGMSSA-N	295.452	2.531	0	50	CFAA	
CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1	19608883	ITIWMMANTTWFFP-UHFFFAOYSA-N	288.313	2.723	0	50	CFAA	
CC1(C)CCC[C@@H]1C(=O)NCc1cccnc1-n1ccnc1	274564930	ATCLMQKMUTZCLM-CQSZACIVSA-N	298.390	2.710	0	50	CFAA	
Cc1cc(C)cc(C[C@@H](C)N2C(=O)NC3(CCC3)C2=O)c1	277325626	XVUPBDUGGWJNLT-CYBMUJFWSA-N	286.375	2.709	0	50	CFAA	
CC[C@H](NC(=O)c1coc(SC)c1)[C@@H](O)C(C)C	585131762	FSDJEFSGHRNKHQ-JQWIXIFHSA-N	271.382	2.527	0	50	CFAA	
C[C@H](CC1CC1)NC(=O)c1cc(N2CCCC2)ccn1	194701193	VOHFBHFZEPVAHF-GFCCVEGCSA-N	273.380	2.600	0	50	CFAA	
COC[C@@H]1CCC[C@@H]1NC(=O)Nc1cccc(F)c1F	1073379423	WBWOSRDTIVDFQI-ONGXEEELSA-N	284.306	2.901	0	50	CFAA	
CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCC[C@@H]1O	71384723	BHHJZKSRZGUTSJ-KBPBESRZSA-N	281.783	2.644	0	50	CFAA	
c1cn(CCCN(CC2CCC2)C[C@@H]2CCCO2)cn1	1506417527	MVFRHMOYCJGGOE-INIZCTEOSA-N	277.412	2.554	0	50	CFAA	
Cc1cccc(C[C@@H](C)Nc2ccc(C(=O)N(C)C)cn2)n1	1529195208	HGLFOMPYEYDCLB-CYBMUJFWSA-N	298.390	2.530	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(c1cncc(C)n1)C2	1704314783	SEMVRMOHEICBPZ-HIFRSBDPSA-N	261.369	2.571	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2c3ncccc3N3CC[C@H]2C3)c1	1615001288	PFCGGALDSHYWGI-HNNXBMFYSA-N	293.370	2.938	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@@H]21	1772712490	SSVQPGCYIOKWIW-VNHYZAJKSA-N	286.400	2.623	0	50	CFAA	
CCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1	12730780	UGGUCFJCJHFFCW-UHFFFAOYSA-N	290.388	2.959	0	50	CFAA	aggregator
O=S(=O)(Cc1cccc(Cl)c1)NC1CCCC1	16578863	CJEGFLXVAGGUNM-UHFFFAOYSA-N	273.785	2.702	0	50	CFAA	
CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccon1	16602729	SIEYLIDRZHUQMA-AWEZNQCLSA-N	286.331	2.959	0	50	CFAA	
O=C(Cc1ccccc1)Nc1c(F)cccc1C(=O)O	16623656	XZKOMWNFIVWLTN-UHFFFAOYSA-N	273.263	2.705	0	50	CFAA	
COC(=O)c1cccc(-c2nccn2C2(C3CC3)CC2)n1	1857675171	MUBRWCKOSCTHMC-UHFFFAOYSA-N	283.331	2.631	0	50	CFAA	
CO[C@@H]1CCOC[C@H]1n1ccnc1-c1cccc(F)c1	1857739823	UQWSWYGNVJAGHH-ZIAGYGMSSA-N	276.311	2.666	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(C(=O)O)o1	237393759	OEYKLHFPJIVMBA-DGCLKSJQSA-N	299.326	2.996	0	50	CFAA	
O=C(Nc1ccc(F)nc1)N1C[C@H]2CCC[C@@H](C2)C1	376632700	PWRBGEBOJJDZQU-QWRGUYRKSA-N	263.316	2.875	0	50	CFAA	
Cc1cc(N2CC[C@@H](N(C)C)[C@H]2C)nc(C2CCC2)n1	928996276	RBXNXRCRADDVQU-TZMCWYRMSA-N	274.412	2.581	0	50	CFAA	
O=C(c1ccnn1C1CCC1)N1CC[C@@H](c2ccccn2)C1	935806960	ROQIUMXPEIKQES-CYBMUJFWSA-N	296.374	2.633	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC(=O)C12CCCC2	1857782530	SPLSYKCCMMYCQV-UHFFFAOYSA-N	253.342	2.899	0	50	CFAA	
O=C(C[C@H]1CCNC1)NCc1ccc2sccc2c1	216309464	IUYPLZFVHFXWCK-GFCCVEGCSA-N	274.389	2.517	0	50	CFAA	
CC(C)(C)C1CCC(N2CCC(C(N)=O)CC2)CC1	3683643	ZAVYDBHALYYPGU-UHFFFAOYSA-N	266.429	2.789	0	50	CFAA	
O=C(NC1CCCCC1)[C@H]1OCCc2ccccc21	4839953	SVXGQPZFUQWTMW-HNNXBMFYSA-N	259.349	2.749	0	50	CFAA	
C[C@@H]1CN(C(=O)CC2CCNCC2)c2ccccc21	237401976	IDXQJEXEFYGJJE-GFCCVEGCSA-N	258.365	2.526	0	50	CFAA	
Cc1cc(-c2ccc(CCN)cc2)nc(C)c1C(=O)O	2100482768	XXHWWBIGMUPJLL-UHFFFAOYSA-N	270.332	2.565	0	50	CFAA	
O=C(Nc1ccnn1Cc1cccs1)c1cccnc1	2325704197	GMGOHDPLVDVJOS-UHFFFAOYSA-N	284.344	2.640	0	50	CFAA	
CCCONC(=O)c1c[nH]c2cc(Cl)c(OC)cc12	2325755811	MGKVCCDLBISIJL-UHFFFAOYSA-N	282.727	2.901	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)C)c1nc2ccccc2n1C	200697	ZRRLPKZFWHOOPR-SNVBAGLBSA-N	259.353	2.797	0	50	CFAA	
Cc1nccn1S(=O)(=O)c1ccc(Cl)cc1Cl	297412	RXEBECWGRSIBNB-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
CN1CCC(OC(=O)c2cccc(Br)c2)CC1	383075	QVCNOONEHBXBPR-UHFFFAOYSA-N	298.180	2.700	0	50	CFAA	
COc1ccc(NC(=O)[C@@H](OC(C)=O)c2ccccc2)cc1	406489	NBZHIZDPRGHBOR-INIZCTEOSA-N	299.326	2.938	0	50	CFAA	
CN(C(=O)n1nnc2ccccc21)c1ccccc1	460325	XIKOHXZWEOZSKC-UHFFFAOYSA-N	252.277	2.536	0	50	CFAA	
O=C1Nc2ccccc2NC2=NC[C@H](c3ccccc3)[C@H]12	2172351	BBPHKRQZUUTHKD-DOMZBBRYSA-N	277.327	2.863	0	50	CFAA	
CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	4731830	DUCUPZKYPTUOMK-WDEREUQCSA-N	294.782	2.608	0	50	CFAA	
CCN(CC)CCNc1ccc(C(F)(F)F)cn1	4840095	CZLJHKVNUKFLRL-UHFFFAOYSA-N	261.291	2.854	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	100590860	FYJHKRKDAHXMQJ-QWRGUYRKSA-N	291.734	2.717	0	50	CFAA	
CC(C)(N)CNCc1ccc(F)cc1C(F)(F)F	414796849	CNKQPIMZQMDJSU-UHFFFAOYSA-N	264.266	2.671	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2	100019233	ZNRGQMMCGHDTEI-ITGUQSILSA-N	284.359	2.950	0	50	CFAA	world
OC[C@@H]1CCCN(Cc2cc(Br)cs2)C1	23115246	HVHZAFVECJUGMQ-SECBINFHSA-N	290.226	2.715	0	50	CFAA	
CCN1CCN(Cc2c(OC)ccc3ccccc23)CC1	22466095	UNUWBECYDXLQQP-UHFFFAOYSA-N	284.403	2.986	0	50	CFAA	
CCCc1nccn1-c1ccc(NC(C)=O)c(OC)c1	65386917	JVNDNRGQICVNJM-UHFFFAOYSA-N	273.336	2.792	0	50	CFAA	
CCc1cccc(CN2CCC(NC(=O)C3CC3)CC2)c1	252527962	DVHVXBXKMRMREM-UHFFFAOYSA-N	286.419	2.740	0	50	CFAA	
C[C@@H]1CN(Cc2ccncc2)c2ccccc2NC1=O	126603956	SWTWAKCAXYAHJZ-GFCCVEGCSA-N	267.332	2.676	0	50	CFAA	
Cc1nnc(CN2CCC[C@@H]2c2ccccn2)s1	72151563	XHPKGFLAIAUYHH-GFCCVEGCSA-N	260.366	2.579	0	50	CFAA	
CSc1ccc([C@H](C(=O)O)N2CCCC2)cc1	37360065	HNQWCGZBTMRIND-GFCCVEGCSA-N	251.351	2.630	0	50	CFAA	
CCCc1ncc(C(=O)N[C@H](C)C2(OC)CCC2)s1	332058251	WONQSEHQBNCFRR-SNVBAGLBSA-N	282.409	2.783	0	50	CFAA	
O=C([C@@H]1CC(c2ccccc2)=NO1)N1CCC[C@H]1C1CC1	363386387	OEOATPZPBUCHBB-HOTGVXAUSA-N	284.359	2.581	0	50	CFAA	
Cn1ccc2c(-c3ccc(Cl)c(C(N)=O)c3)ccnc21	72145195	LOTRICGNROHQPA-UHFFFAOYSA-N	285.734	2.993	0	50	CFAA	
COc1cccc([C@@H]2CCN2C(=O)c2ccc(C)n2C)c1	215178204	KQQVYCQGZCAEFB-HNNXBMFYSA-N	284.359	2.929	0	50	CFAA	
Cc1cc(C)c(C(=O)Nc2cccnc2N(C)C)o1	175559207	RDOJFTFNGHYEEO-UHFFFAOYSA-N	259.309	2.610	0	50	CFAA	
N[C@H]1CCCN(C(=O)c2ccccc2Cc2ccccc2)C1	158175573	FTFRLSIQUSKQFN-KRWDZBQOSA-N	294.398	2.841	0	50	CFAA	
CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCc2c(F)cccc21	214763976	XANRGZSRRVRXGN-OAHLLOKOSA-N	295.310	2.577	0	50	CFAA	
Cc1nc(CN2CCC[C@H](c3nccn3C)C2)cs1	82096541	QILBUBAOMYMIND-LBPRGKRZSA-N	276.409	2.565	0	50	CFAA	
Cc1cc(C)nc(N2CCCN(c3ccccc3)CC2)n1	194120227	GQQAXYYPRJAVOC-UHFFFAOYSA-N	282.391	2.810	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)NCCc1cccs1	426491324	AAZYUJIUWKGYHC-CYBMUJFWSA-N	296.436	2.891	0	50	CFAA	
CCCn1cc(C(=O)NCc2nc(C)c(C)s2)c(C)n1	91987229	JEPDBBQOCQLSCC-UHFFFAOYSA-N	292.408	2.605	0	50	CFAA	
CC1(NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CCCCCC1	253618396	MKFFVDKSVNTPCC-JHJVBQTASA-N	251.370	2.783	0	50	CFAA	
C[C@]1(CNC(=O)OCc2ccccc2)CCCCNC1	261508692	VXSWNQTWICUDLF-INIZCTEOSA-N	276.380	2.693	0	50	CFAA	
CC1(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)COC1	360052070	HURVDXGFGQZBKT-AWEZNQCLSA-N	273.376	2.675	0	50	CFAA	
Cc1nc(-c2nccn2C)n(-c2cccc(C)c2C)n1	825291950	BNXAKKOIXGSRJE-UHFFFAOYSA-N	267.336	2.593	0	50	CFAA	
Cc1ncsc1-c1noc(C(C)C)c1C(=O)O	675057394	FUEVKAJPONFNFL-UHFFFAOYSA-N	252.295	2.928	0	50	CFAA	
Cc1nnc(N2C[C@@H]3C[C@H]3C2)cc1-c1ccccc1	1875299266	FWAMGJPPYCEKCZ-KBPBESRZSA-N	251.333	2.908	0	50	CFAA	
Cc1ccc(F)cc1SC[C@H](O)[C@H]1CCCO1	1875291178	QMCRTGJBNVAUQD-NWDGAFQWSA-N	256.342	2.766	0	50	CFAA	
C=CC(=O)N(Cc1cc(Cl)cs1)[C@@H]1CCC[C@H]1O	1875382813	SOZJIFVBCXOKAI-VXGBXAGGSA-N	285.796	2.830	0	50	CFAA	
COC(=O)c1ccc2nccc(N3CC[C@H](C)C3)c2c1	1875319718	OWLWNSXMKWLOSN-NSHDSACASA-N	270.332	2.868	0	50	CFAA	
Cc1cc(=NC(=O)[C@@H]2CCCO[C@@H]2C(C)C)c(C)c[nH]1	886043423	BWMYATPKTWUALJ-UKRRQHHQSA-N	276.380	2.510	0	50	CFAA	
Cc1ncc(CCNC(=O)C[C@H](C)c2ccc(F)cc2)o1	1776006801	VYXFOBFNNKOUFD-NSHDSACASA-N	290.338	2.975	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nc2c(s1)CCC[C@H]2C(=O)O	95628819	QQAPPTIFMLODJN-SSDOTTSWSA-N	298.364	2.995	0	50	CFAA	in-vitro
C[C@@H](C(=O)Nc1nccs1)N1CC[C@@H](C)C2(CCC2)C1	271328903	LOPDZCFCOSFZBK-NEPJUHHUSA-N	293.436	2.982	0	50	CFAA	
CC[C@H](C)CN1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1	221854598	QJZLPMYSRGDOBI-JYJNAYRXSA-N	282.472	2.854	0	50	CFAA	
Cc1ocnc1C(=O)N1CCN(C2CC2)c2ccccc21	186829691	VQAYQPLOHSDZBW-UHFFFAOYSA-N	283.331	2.612	0	50	CFAA	
CCN1CC(=O)N([C@@H]2c3cccc(F)c3CC[C@@H]2C)C1=O	170592610	UWZONVUGPWFMOY-BONVTDFDSA-N	290.338	2.733	0	50	CFAA	
CC[C@H](NC[C@@H](C)[S@](C)=O)c1ccccc1F	170593060	RUVLDPYXCXHSNK-PGQWDYDZSA-N	257.374	2.633	0	50	CFAA	
CCO[C@H](CNC(=O)c1ccc(C)nc1)c1ccccc1	194154955	LAMDDJCZYFLXQG-MRXNPFEDSA-N	284.359	2.898	0	50	CFAA	
Cc1cnn(Cc2csc(C3CCCC3)n2)c(=O)c1	195435044	FLIKZIFGDQOJNA-UHFFFAOYSA-N	275.377	2.714	0	50	CFAA	
CS[C@H]1CCN(C(=O)c2c(F)ccc3ccncc23)C1	597711074	BIWWTPMHFDEUMV-NSHDSACASA-N	290.363	2.951	0	50	CFAA	
Cc1cccc(OC2CN(c3nc(C)cc(C)n3)C2)c1	1529181017	PAVMYWRATVTPGY-UHFFFAOYSA-N	269.348	2.669	0	50	CFAA	
CCCCOCC(=O)N1CCC[C@]2(CCC[C@H]2OC)C1	1704344173	PVCVNFMZJPKIIT-GDBMZVCRSA-N	283.412	2.611	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C	4866438	IRQVWDOCITUFLJ-UHFFFAOYSA-N	297.420	2.958	0	50	CFAA	
CC(C)Cn1ccnc1CNC(=O)C1CCCCC1	131077146	QBLPLAMWYRNMDI-UHFFFAOYSA-N	263.385	2.736	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N2CCC[C@@H](C(=O)O)C2)c1	157483858	VAPLCZCHUPUMRE-SNVBAGLBSA-N	281.739	2.585	0	50	CFAA	
CNCc1nnc(N[C@@H](C)CC(C)(C)c2ccccc2)o1	1772708240	GVOXIXNCLUGAAX-LBPRGKRZSA-N	288.395	2.957	0	50	CFAA	
COc1ccc(N[C@H]2CCCN(C(=O)CC3CC3)C2)cc1	11938283	LVQLLZZTJYGGRG-HNNXBMFYSA-N	288.391	2.898	0	50	CFAA	
Cc1cc(-n2nc(C)cc2C)nc(-c2ccccc2O)n1	13118876	FKKLIHYUSOTODI-UHFFFAOYSA-N	280.331	2.960	0	50	CFAA	
O=c1ccnc(SCc2ccc(Cl)cc2)[nH]1	17946267	RVTXPYQZDUOGRG-UHFFFAOYSA-N	252.726	2.716	0	50	CFAA	in-vitro
COc1ccccc1-n1c(S)nnc1-c1ccncc1	18195360	RVWPJKAQKQFWMU-UHFFFAOYSA-N	284.344	2.627	0	50	CFAA	
Cc1ccc(CN(C)Cc2c(C)nc3ncccn23)o1	19760224	LGYROTLWMSMFSI-UHFFFAOYSA-N	270.336	2.571	0	50	CFAA	
c1coc(-c2nccn2Cc2cn3ccccc3n2)c1	1875249340	VSPGNTCFVIOZDN-UHFFFAOYSA-N	264.288	2.839	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2Cc3ccccc32)c(C(=O)O)c1	316519766	WBCJQEXHAUTKHA-CYBMUJFWSA-N	297.310	2.672	0	50	CFAA	
Cn1nc(-c2ccccc2)cc1C(=O)N1C[C@@H]2CCC[C@@H]21	336223469	FHDVCRJFKQSWER-ZFWWWQNUSA-N	281.359	2.712	0	50	CFAA	
O=C(Nc1cccc(-n2ccnn2)c1)[C@@H]1[C@H]2CCCC[C@H]21	246194746	ACKLYBCCWCVVCH-FICVDOATSA-N	282.347	2.642	0	50	CFAA	
COc1cc(NCc2nn(C)cc2C)cc(-n2cccn2)c1	1202279276	GVANUYTZLDYUMK-UHFFFAOYSA-N	297.362	2.535	0	50	CFAA	
O=C(N[C@@H]1CCc2nc[nH]c2C1)c1ccccc1C1CCC1	934992233	YVQVMXMZEAWCOC-CYBMUJFWSA-N	295.386	2.965	0	50	CFAA	
c1nc2ccc(CNC3CSCCSC3)cc2[nH]1	670452581	LZHOZHUQMLZJDY-UHFFFAOYSA-N	279.434	2.501	0	50	CFAA	
CCc1nnc(NC(=O)[C@@H](CC)Oc2ccccc2)s1	55470	OYTHYDKFEOZQKH-LLVKDONJSA-N	291.376	2.897	0	50	CFAA	
Cc1cc(N)n(-c2ccc(Br)cc2)n1	65243	RJJCTMOVFLIPEH-UHFFFAOYSA-N	252.115	2.525	0	50	CFAA	
O=C1CCCc2c1sc1nc3n(c(=O)c21)CCCCC3	126497	FCICWTXGPVBTKU-UHFFFAOYSA-N	288.372	2.703	0	50	CFAA	
O=c1c2ccccc2ncn1Cc1ccccc1F	171466	KOQXBNPNOBNYTG-UHFFFAOYSA-N	254.264	2.584	0	50	CFAA	
O=C(N1CCc2ccccc21)C(Cl)(Cl)Cl	369335	YCLPJGDVOKNNPJ-UHFFFAOYSA-N	264.539	2.946	0	50	CFAA	
CCSc1nnc(NC(=O)c2cccs2)s1	438503	IIDDJVFVEVKMJN-UHFFFAOYSA-N	271.392	2.964	0	50	CFAA	aggregator
CCOc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1C	477310	NEJFQZSQWIGLCC-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NC(=O)c1nc2ccccc2[nH]1	1446485	NVWOXFZRJYGRNA-GHMZBOCLSA-N	257.337	2.871	0	50	CFAA	
O=C(NCc1ccccc1)C(=O)Nc1cccc(Cl)c1	2534583	VILXTMMVLSKTPW-UHFFFAOYSA-N	288.734	2.595	0	50	CFAA	
CCSc1ccccc1C(=O)NCCCn1ccnc1	2851810	OJZRHNKMJKSJPS-UHFFFAOYSA-N	289.404	2.815	0	50	CFAA	
C[C@@H](O)CNCCOc1ccc(Cl)cc1C(C)(C)C	2881560	IAMNAJVHDISXTM-LLVKDONJSA-N	285.815	2.987	0	50	CFAA	
O=C(NCc1ccccc1)c1cc(-c2cccc(O)c2)on1	3908287	FFLZJCHOJQBWBV-UHFFFAOYSA-N	294.310	2.977	0	50	CFAA	
O=S(=O)(Nc1cc(F)cc(F)c1)c1ccccc1	4814488	KNBSEXXITJYDDH-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2c[nH]c3ccccc23)C1	4990135	KQXOXXXVFSNDET-CYBMUJFWSA-N	286.375	2.943	0	50	CFAA	
NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC2	6613427	WKWHYXLESQZYNV-UHFFFAOYSA-N	292.404	2.855	0	50	CFAA	
C=CN1CC[C@H](C(=O)c2cccc(Br)c2)C1=O	6658250	SSBNUEZVCWQALA-LLVKDONJSA-N	294.148	2.624	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCCCCC2)ccc1F	6743662	ZABVSPYCHQKVOB-UHFFFAOYSA-N	271.357	2.699	0	50	CFAA	
O=c1[nH]c2sc3c(c2c(=O)n1-c1ccccc1)CCCC3	8898696	AWIDMARRIHALJP-UHFFFAOYSA-N	298.367	2.619	0	50	CFAA	biogenic
Cc1ccc2c(C(=O)N3CC=CC3)cc(C)nc2c1	55182677	ZLJXEEWMGMZRSG-UHFFFAOYSA-N	252.317	2.864	0	50	CFAA	
CC(C)(C)NC(=O)C1CCN(Cc2ccccc2)CC1	20100566	QARCOPDMYGQRIE-UHFFFAOYSA-N	274.408	2.813	0	50	CFAA	
CC(C)N1C[C@@H](c2nc(-c3ccccc3F)c[nH]2)CC1=O	23540736	NELWLWNACCNWQJ-NSHDSACASA-N	287.338	2.940	0	50	CFAA	
C[C@H](CN(C)C(=O)C[C@@H]1CCC(=O)[C@@H]1C)c1nccs1	281687648	VCZKYVAGAAUIRU-UTUOFQBUSA-N	294.420	2.710	0	50	CFAA	
CCS(=O)(=O)c1ccc(C(C)=O)c(Cl)c1Cl	169960	VFJLOYYENFZIQZ-UHFFFAOYSA-N	281.160	2.990	0	50	CFAA	
Cc1cc(C)n(Cc2cc(C(=O)O)c3ccccc3n2)n1	2538908	FDFSWSNDSXVJNV-UHFFFAOYSA-N	281.315	2.795	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2CCC3(CCCO3)CC2)on1	71730517	HASMSIXOSCRIJP-UHFFFAOYSA-N	292.379	2.658	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)NCc1ccc[nH]1	126118411	MSUWPINYSJPYPA-VXGBXAGGSA-N	260.362	2.805	0	50	CFAA	
O=C(NCCc1cccnc1)c1ccc(N2CCCC2)cc1	215086983	UTEIMEGSHKJDQA-UHFFFAOYSA-N	295.386	2.654	0	50	CFAA	
O=C(C[C@H]1OCCc2ccccc21)NCCCC1CC1	127820880	JIHIXNWKSRDNDH-MRXNPFEDSA-N	273.376	2.997	0	50	CFAA	
CCO[C@@H](CC(=O)N1CCCc2n[nH]cc21)C1=CCCC1	333279776	JHXGPYGEYDDCBR-HNNXBMFYSA-N	289.379	2.594	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1cccc(Cl)c1Cl	31854429	RUGLHUNECPZYDF-PLNGDYQASA-N	260.076	2.573	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2ccc(CC)[nH]2)C1	219936314	SVQFLLAWSLWURA-CYBMUJFWSA-N	264.369	2.608	0	50	CFAA	
CC1(C)CC[C@@H](CNC(=O)c2cccc3cccnc23)O1	335811982	IYBLAZMBYVTURZ-ZDUSSCGKSA-N	284.359	2.922	0	50	CFAA	
Cc1noc(C)c1CN1CC[C@@H](c2nc(C3CC3)no2)C1	336925773	WOMJWRJJJZCXDN-GFCCVEGCSA-N	288.351	2.541	0	50	CFAA	
Fc1cc(-c2ccccc2)ccc1CN1CCNCC1	328578577	PHHXVBCUZAGCPL-UHFFFAOYSA-N	270.351	2.898	0	50	CFAA	
Cc1c(-c2nc([C@H]3CCOC3)no2)c2cc(O)ccc2n1C	96152158	MYPHTYDJVIUIIV-JTQLQIEISA-N	299.330	2.746	0	50	CFAA	
Cn1c(CN2CCOC[C@@H]2C2CCC2)nc2ccccc21	335446317	HUADQHRLDMOEIS-MRXNPFEDSA-N	285.391	2.574	0	50	CFAA	
Cc1nnc(-c2ccccc2-c2ccccc2C(N)=O)o1	96164502	SOPCXVLJPCVXEN-UHFFFAOYSA-N	279.299	2.811	0	50	CFAA	
O=C(Nc1cccc2[nH]ncc12)N1CCC(F)(F)CC1	96139453	SIDLRPLUYHQZJN-UHFFFAOYSA-N	280.278	2.826	0	50	CFAA	
O=C(NC1CCCC1)N1CCC[C@@](CO)(CC2CC2)C1	91434949	YGUHGUBPMJKKPX-MRXNPFEDSA-N	280.412	2.513	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@H]3C13CC3)[C@H]1C=C[C@H]2C12CC2	239308782	GYWMLOSJTJRYQU-ITVBOCIBSA-N	292.378	2.795	0	50	CFAA	
Cc1c(C(=O)N2CC3(CCOC3)C2)oc2ccccc12	294468493	PRFBYCHJPZZDIU-UHFFFAOYSA-N	271.316	2.604	0	50	CFAA	
c1ccc(Cc2noc(CNc3nnc(C4CC4)o3)n2)cc1	95356929	GQGNERUAVWVJEX-UHFFFAOYSA-N	297.318	2.533	0	50	CFAA	
CC(C)(C(N)=O)c1ccc(C[C@@H]2CCCCO2)cc1	92038037	RIIYUOIPODJIOZ-AWEZNQCLSA-N	261.365	2.561	0	50	CFAA	
CN(Cc1ccc2nsnc2c1)Cc1cncn1C1CC1	244651997	GXXVQSJYFUIBII-UHFFFAOYSA-N	299.403	2.855	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cn3cccnc3n2)[C@H]2CCCC[C@H]21	247852779	WDAQTDXOZPUFKG-IPYPFGDCSA-N	298.390	2.770	0	50	CFAA	
C[C@]1(C(=O)NCCCc2ccccn2)C[C@H]2CC[C@H]1C2	626213756	KHXZGQXSLQIBFQ-ZQIUZPCESA-N	272.392	2.957	0	50	CFAA	
CC1CCC(OC2CCN(CCC(=O)O)CC2)CC1	299747635	DMCPVRADGJCMHR-UHFFFAOYSA-N	269.385	2.521	0	50	CFAA	
COCC1(CNC(=O)Cc2cc(C)ccc2C)CCC1	282710843	QWUHUDPGKATAFL-UHFFFAOYSA-N	275.392	2.779	0	50	CFAA	
Cc1ccc([C@H](CCO)NC(=O)CSCC2CC2)cc1	299763592	YHFNSSDGTVQJLV-HNNXBMFYSA-N	293.432	2.678	0	50	CFAA	
CC(C)CCCCN[C@@H](c1nncn1C)C(C)C	864087320	SNLMJBMDIGDXRU-CYBMUJFWSA-N	252.406	2.928	0	50	CFAA	
Cc1cc(=O)oc(C)c1C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	685939795	OMMKZGKKDUPSHM-DOERSZECSA-N	289.375	2.811	0	50	CFAA	
O=C([C@@H]1CCOC1)N1CCc2ccc3ccccc3c2C1	1875292220	ANWGNVBRNCXKTI-OAHLLOKOSA-N	281.355	2.761	0	50	CFAA	
FC(F)(F)c1ccc(-c2cn(C[C@H]3CCCO3)nn2)cn1	1875279203	BULDXHAUOSIKOC-SNVBAGLBSA-N	298.268	2.538	0	50	CFAA	
C[C@]1(O)CCCN(C(=O)c2ccc3cccc(O)c3c2)C1	1875283435	RZZWZADPPGEZRF-KRWDZBQOSA-N	285.343	2.532	0	50	CFAA	
C=CC(=O)N(Cc1ccc(C)cc1Cl)[C@H](C)CO	1875381972	MNCVSROAJBOJIM-LLVKDONJSA-N	267.756	2.544	0	50	CFAA	
CCc1cnc(O)c(C(=O)N2C[C@@H](C)CCC23CC3)c1	1875313438	QKQBTFRKGXDMJY-NSHDSACASA-N	274.364	2.754	0	50	CFAA	
Cc1ncoc1COc1cnn(Cc2ccc(F)cc2)c1	1875312902	JMPQWXFCUMUWHM-UHFFFAOYSA-N	287.294	2.946	0	50	CFAA	
Cc1cc(C(=O)NC2CC(F)C2)c2ncccc2c1	1875396374	DMHRNLWYGLFRAB-UHFFFAOYSA-N	258.296	2.774	0	50	CFAA	
CC(C)CNC(=O)c1cc2ccccc2c(=O)s1	888090836	XASGDWIQSCEFRR-UHFFFAOYSA-N	261.346	2.647	0	50	CFAA	
Cc1ncsc1C(=O)Nc1cccnc1C1CC1	1333567014	CCWHIYWBRSNIIL-UHFFFAOYSA-N	259.334	2.976	0	50	CFAA	
C[C@@H](O)CCNc1cccc(-n2cnc3ccccc32)n1	892541128	ZMWVZMVZBKEKPU-GFCCVEGCSA-N	282.347	2.603	0	50	CFAA	
COCn1nccc1CNc1ccc([C@@H]2CCOC2)cc1	1775998315	WQDPWTZZYIORSK-CQSZACIVSA-N	287.363	2.603	0	50	CFAA	
CC(C)C[C@H](NC(=O)/C=C/C(=O)N(C)C)c1ccccc1	1587745007	FAJKETFCUQYLMZ-NKSUMMKUSA-N	288.391	2.534	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]2(CCCN2)CC1	95743204	OWZXTCUXFLJUDF-AWEZNQCLSA-N	254.374	2.530	0	50	CFAA	in-vitro
Cc1nc(CN[C@H]2CCCO[C@@H]2c2ccncc2)cs1	275457908	GXGXSMSYHXVECB-LSDHHAIUSA-N	289.404	2.856	0	50	CFAA	
Nc1ccc2c(c1)[nH]c(=O)n2-c1cccc(Cl)c1	169838010	BTXZNFQLEZKIJC-UHFFFAOYSA-N	259.696	2.554	0	50	CFAA	
O=C1CN[C@H](c2ccccc2)c2ccc(Cl)cc2N1	170091833	BUBLTOSFWMKXAI-OAHLLOKOSA-N	272.735	2.971	0	50	CFAA	
CN(Cc1nccs1)c1cc(Br)ccn1	170598890	LMIPCOGWOAWZAP-UHFFFAOYSA-N	284.182	2.937	0	50	CFAA	
CC(C)Cc1cc(C(=O)N(C)CC2CCCC2)[nH]n1	170599972	IGFNVFRUOBCAOB-UHFFFAOYSA-N	263.385	2.870	0	50	CFAA	
CCC[C@@H](Nc1ncccn1)[C@H](O)c1ccccc1	280572672	VOZZGAOYXPHWAY-ZIAGYGMSSA-N	257.337	2.791	0	50	CFAA	
CC[C@H](NCc1cn(C(C)(C)C)nn1)c1nccs1	189954614	GXAYRLJCNJFCDH-NSHDSACASA-N	279.413	2.731	0	50	CFAA	
O=C(NCc1ccc(C(=O)O)o1)c1cccc(C2CC2)c1	584729001	BLGOKLGNDLAXQM-UHFFFAOYSA-N	285.299	2.785	0	50	CFAA	
CCc1nccn1C[C@H](C)NCCc1cccc(F)c1	1506428800	QGULNUQZFFEZEO-ZDUSSCGKSA-N	275.371	2.805	0	50	CFAA	
Cc1nc2cc(-c3cn(C)nc3C(=O)O)ccc2s1	1875241486	ATTWNOCGXBOFGY-UHFFFAOYSA-N	273.317	2.703	0	50	CFAA	
Cc1cnc([C@@H](C)Nc2ncc(Br)cn2)o1	226546765	QBKIJMQOIACEDO-SSDOTTSWSA-N	283.129	2.709	0	50	CFAA	
CSc1ccc(/C=C2/SC(=O)NC2=O)cc1	1188743	CVDCRGZIPLYTEX-RMKNXTFCSA-N	251.332	2.732	0	50	CFAA	
COc1nc(N[C@@H](C)Cc2ccsc2)ncc1F	1704314669	WKGAEHNXIKWFOU-QMMMGPOBSA-N	267.329	2.729	0	50	CFAA	
c1cc(-c2noc(CC3CCCC3)n2)c2ncnn2c1	1615588900	UOGNXKFPYRIAEY-UHFFFAOYSA-N	269.308	2.512	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)NCCc2cn[nH]c2)cc1	215384191	KKNKPQPSVGVQGH-UHFFFAOYSA-N	271.364	2.680	0	50	CFAA	
C[C@@]12C[C@H]1CN(Cc1cccc(Cn3cccn3)c1)C2	1772805722	RIQWLRHDEHLQDU-IRXDYDNUSA-N	267.376	2.773	0	50	CFAA	
CC(C)CCC[C@@H]1CN(C(=O)Cc2cccnc2)CCO1	12209022	SEHJKEOESLEOCO-MRXNPFEDSA-N	290.407	2.678	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@@H]1CCCO1	12383281	PRPOLTJFFVZWJD-MFKMUULPSA-N	267.756	2.566	0	50	CFAA	
O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2)CC1	19773630	WHUZFNGXGYSMDP-UHFFFAOYSA-N	298.361	2.784	0	50	CFAA	
C[Si](C)(CC(=O)O)c1ccc(Cl)cc1Cl	169794322	UYGWJFMFERRDCB-UHFFFAOYSA-N	263.196	2.993	0	50	CFAA	
CCSCc1nc2ccc(Br)cc2c(=O)[nH]1	225573271	LCKVGYVVELGOIN-UHFFFAOYSA-N	299.193	2.939	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)c2cccnc2O)CC12CCCC2	333579190	ZKVMJOXQMQXZAK-ZDUSSCGKSA-N	274.364	2.828	0	50	CFAA	
O=C(NCC1CCOCC1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	249728760	WGMPOQBYYVSQCC-OLMNGRFOSA-N	292.423	2.537	0	50	CFAA	
O=C(N[C@H]1CCCc2sccc21)C1(O)CCCCC1	137375041	INSNMHSMTUUAFA-LBPRGKRZSA-N	279.405	2.937	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C2(C(=O)O)CC2)C1	154911035	GTGIIBTWFZUUJF-QWHCGFSZSA-N	287.359	2.564	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccc(-c2cc(CO)ccn2)cn1	929060946	LQEIRBZSZIKAFD-UHFFFAOYSA-N	285.347	2.621	0	50	CFAA	
CC(C)Cc1ccc(C(=O)NCc2cocn2)s1	932277292	GEDMOEZEZRSCFW-UHFFFAOYSA-N	264.350	2.865	0	50	CFAA	
C=CC(=O)Nc1cnn(-c2ccc(F)cc2F)c1C	1262555632	AVOBCVYOPIDFAN-UHFFFAOYSA-N	263.247	2.583	0	50	CFAA	
C[C@H](CCc1ccccc1)NC(=O)c1cccnc1	376402	QYLRJPYLDJPSBC-CYBMUJFWSA-N	254.333	2.833	0	50	CFAA	
Cc1ccc(C)c(CC(=O)NC(C)(C)C(C)(C)O)c1	221115416	SVCHDMYVFXQLAP-UHFFFAOYSA-N	263.381	2.512	0	50	CFAA	
Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2	3172264	OHOVLKMNUQMKNK-UHFFFAOYSA-N	255.321	2.731	0	50	CFAA	
Cn1cc(-c2ccc3ncnc(O)c3c2)c2ccncc21	2325862914	NEVMQZRFNSQASX-UHFFFAOYSA-N	276.299	2.889	0	50	CFAA	
Cc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1	305767	WDIGDHJBEBANNW-UHFFFAOYSA-N	256.305	2.539	0	50	CFAA	
CCc1nnc(NC(=O)[C@@H](C)Oc2ccccc2)s1	362664	SVYQGVFUBBZFGL-SECBINFHSA-N	277.349	2.507	0	50	CFAA	
COc1ccc(CNC(=O)COc2ccccc2C)cc1	441140	RBVXNMYYDIXKLG-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
Cn1c(CCCNC(=O)c2cccs2)nc2ccccc21	2460920	NLOJAOLXQWFDGH-UHFFFAOYSA-N	299.399	2.997	0	50	CFAA	
C[C@@H](C1CC1)N(C(=O)CCC(=O)O)c1ccccc1	2897133	DBYMVBACMWMSRD-NSHDSACASA-N	261.321	2.683	0	50	CFAA	
Cc1nc(N(C)CCC[C@H]2CCCO2)nc(C)c1C	2356157782	QKDODBLQCSQGAV-AWEZNQCLSA-N	263.385	2.797	0	50	CFAA	
CC(C)Oc1cccc(C(=O)NCc2cccnc2)c1	4675671	NCRWCZADRTXAPI-UHFFFAOYSA-N	270.332	2.799	0	50	CFAA	
CCCN1CCC(NC(=O)Cc2ccccc2C)CC1	6725368	HWXSGYJPSJDCBK-UHFFFAOYSA-N	274.408	2.528	0	50	CFAA	
CCc1nnc(NC(=O)Cc2ccccc2Cl)s1	7346959	JKDWZLSVTDYBLI-UHFFFAOYSA-N	281.768	2.935	0	50	CFAA	
CC(C)c1ccc(CCC(=O)N2CCOCC2)cc1	10332406	JFZJKJXRRUHNON-UHFFFAOYSA-N	261.365	2.601	0	50	CFAA	
FCCCN1CCN(c2cncc3ccccc23)CC1	225666464	AMELFVIJIFRYPX-UHFFFAOYSA-N	273.355	2.716	0	50	CFAA	
CN1CCC(NC(=O)Nc2ccc(Cl)cc2)CC1	9499848	IPQMXBZRWJXFGK-UHFFFAOYSA-N	267.760	2.556	0	50	CFAA	
CC(C)(C)OC(=O)c1cccnc1Br	21985005	OUJNDKUAPNBGCN-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	
Cc1cc(F)cc(NC(=O)NO[C@H]2CCCCO2)c1	119584671	GBDXBOKUPOEGDJ-LBPRGKRZSA-N	268.288	2.714	0	50	CFAA	
CN(C)/C=C\C=C\C=C\C(=O)/C=C/C=C/C=C/N(C)C	22339640	YIJIBJODGCPIBA-UAIZVKBOSA-N	272.392	2.931	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)NC[C@@H]2CCCCO2)cc1	1506420468	DYAWQJGLVLEMPT-HNNXBMFYSA-N	290.407	2.871	0	50	CFAA	
C/C=C(\C=C\C(=O)NCc1nnc(S)n1C(C)C)CC	121417883	XYAKJMXIVMCLKA-HKCZQACCSA-N	294.424	2.676	0	50	CFAA	
Cc1ccc([C@H](NC[C@@]2(O)CCOC2)c2ccccc2)cc1	252527743	DGDNJHLXHJNCQS-MOPGFXCFSA-N	297.398	2.825	0	50	CFAA	
CC(C)(C)OC(=O)N1C(=O)C[C@H]1c1ccsc1	218915487	YLFSJYLXQWHORX-VIFPVBQESA-N	253.323	2.957	0	50	CFAA	
Cc1nc(CC2CC2)sc1C(=O)N1CCC[C@@H]1CF	359605961	YHERULZPJVEGIN-LLVKDONJSA-N	282.384	2.978	0	50	CFAA	
CC(C)CC[C@@H]1CCCCN1C(=O)[C@@H]1CCCNC1	122588823	UCBDFBULKJJKKJ-CABCVRRESA-N	266.429	2.803	0	50	CFAA	
Fc1ccc(Oc2cccc(F)c2-c2nnn[nH]2)cc1	72447025	MRBODCBPSSHLKG-UHFFFAOYSA-N	274.230	2.937	0	50	CFAA	
CN(Cc1nc2ccccc2o1)C[C@H]1CCc2nccn2C1	328635653	NNQYTOYXRGJKLD-CYBMUJFWSA-N	296.374	2.719	0	50	CFAA	
O=C(N[C@@]1(C(F)(F)F)CCc2ccccc21)[C@@H]1CCCO1	253425798	FPYXMNQSTRVFDT-JSGCOSHPSA-N	299.292	2.686	0	50	CFAA	
CCCC[C@@]1(C)NC(=O)[C@@H](C(Cl)(Cl)Cl)O1	71771164	CNHJJRABEVWTKQ-XPUUQOCRSA-N	274.575	2.778	0	50	CFAA	
COC(C)(C)C(=O)N1CCC[C@@H](Cc2ccccc2)C1	363488383	OPHUBGLRNVLXFG-HNNXBMFYSA-N	275.392	2.893	0	50	CFAA	
CN(C)C(=O)c1cccc(CNc2ccc3cc[nH]c3n2)c1	72149547	UJXHYIWZTIVATR-UHFFFAOYSA-N	294.358	2.877	0	50	CFAA	
Cc1cccc(C(=O)NC2C3CC4CC(C3)CC2C4)n1	124483428	HPXSJSHSSMIOTP-UHFFFAOYSA-N	270.376	2.945	0	50	CFAA	
OC1(c2cccnc2)CCN(c2nccc3occc23)CC1	32597936	XUJPKYDBOPLCQR-UHFFFAOYSA-N	295.342	2.711	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(C)nn1)CCC2	334112558	DFHBZOGFFVCMRC-OAHLLOKOSA-N	281.359	2.901	0	50	CFAA	
CC(C)[C@@](C)(O)CNc1cnc2cc(F)c(F)cc2n1	605570444	PDLNJUSBEOKZCZ-AWEZNQCLSA-N	281.306	2.727	0	50	CFAA	
CC(C)(CNC(=O)c1[nH]ccc1C1CC1)N1CCCCC1	457381790	GYCGSGZHPYLIRL-UHFFFAOYSA-N	289.423	2.886	0	50	CFAA	
CCn1c(C)nnc1N1CCC[C@H]1c1ccc(OC)cc1	290858301	BDEPGWGZDAWOJW-HNNXBMFYSA-N	286.379	2.957	0	50	CFAA	
Cc1ncsc1CCC(=O)N[C@H]1COC2(CCCC2)C1	82098848	LFKJAHSRJUTNMP-GFCCVEGCSA-N	294.420	2.602	0	50	CFAA	
CCc1nnc(N[C@@H](C)c2nc(C)sc2C)o1	91626316	NJAFRRWHDINVCJ-LURJTMIESA-N	252.343	2.878	0	50	CFAA	
O=C1c2ccccc2OC[C@@H]1CNCc1ccccc1	96027099	UCOXBLFDCQXGFN-AWEZNQCLSA-N	267.328	2.668	0	50	CFAA	
CC(C)(C)n1c(=O)[nH]c2cc(Br)c(F)cc21	95217983	KFQOICSLNWFKDR-UHFFFAOYSA-N	287.132	2.986	0	50	CFAA	
O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cc(Cl)ccc1O	95470193	CJLBXVJNOYPCJF-AOOOYVTPSA-N	279.723	2.725	0	50	CFAA	
Cc1cncc(-c2ccc(CC(=O)N(C)C)cc2)c1	96137107	NSCPBZHLCDHKNO-UHFFFAOYSA-N	254.333	2.688	0	50	CFAA	
CN(C(=O)Cc1ccc(F)cc1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	245344190	XZWPAPCWEAPGRH-NUEKZKHPSA-N	291.366	2.640	0	50	CFAA	
COC[C@H](c1ccccn1)N(C)Cc1nc(C)cs1	244594249	DJGWKAVZBXTJOS-CYBMUJFWSA-N	277.393	2.666	0	50	CFAA	
O=C(CCN1CCO[C@H](c2ccco2)C1)c1ccccc1	182446135	CVURJFPULGGCNY-KRWDZBQOSA-N	285.343	2.926	0	50	CFAA	
C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1ccc2ccccc2n1	183582231	KSLIHBGGXMILRT-KCQAQPDRSA-N	268.360	2.822	0	50	CFAA	
COc1ccc(-c2cc(C(=O)N3CC=C(C)CC3)[nH]n2)cc1	270069986	HURVBKFJFUEDPE-UHFFFAOYSA-N	297.358	2.878	0	50	CFAA	
CCCOc1cncc(NC(=O)[C@](C)(N)c2ccccc2)c1	638583033	GLESMTJPRQYPHM-QGZVFWFLSA-N	299.374	2.683	0	50	CFAA	
Cc1c(NC(=O)NCCSC2CCCCC2)cnn1C	299757922	LIAPXCCQGAVFPL-UHFFFAOYSA-N	296.440	2.916	0	50	CFAA	
O=C([C@H]1CC12CCNCC2)N1CC=C(c2ccccc2)CC1	299781447	WDNHHERBDLPRPK-QGZVFWFLSA-N	296.414	2.692	0	50	CFAA	
COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CN)C2	299788570	RFAYQDAXOXCWMT-ZDUSSCGKSA-N	297.354	2.711	0	50	CFAA	
CC1=NO[C@@](C)(C(=O)NCCn2c(C)cc3ccccc32)C1	822324412	VYIBRMHHTIAEQG-QGZVFWFLSA-N	299.374	2.621	0	50	CFAA	
COC[C@@H](C)NCCCc1nc2ccc(Cl)cc2[nH]1	584896413	JHDYHKYLASTYNP-SNVBAGLBSA-N	281.787	2.773	0	50	CFAA	
Clc1cccc(OC2CN(C[C@H]3CCCO3)C2)c1	584897111	VCZROAZEDOVRHY-CYBMUJFWSA-N	267.756	2.582	0	50	CFAA	
Clc1ccc2nc(CCCN[C@@H]3CCCOC3)[nH]c2c1	584894378	FMZJJSFOKYVUOX-GFCCVEGCSA-N	293.798	2.918	0	50	CFAA	
COC(=O)c1cc2cc(NC(=O)N3CCCC3)ccc2[nH]1	1875296974	XENDCYIQOUMBFP-UHFFFAOYSA-N	287.319	2.582	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)C)c1nc(-c2cccc(O)c2)no1	1875258372	UXJQLZSJTNJPQK-VIFPVBQESA-N	289.335	2.666	0	50	CFAA	
CC(C)[C@H](c1ccccc1)c1nc([C@H]2CNCCO2)no1	1875253302	SYUNHULRVXYTOP-ZIAGYGMSSA-N	287.363	2.518	0	50	CFAA	
COCc1c(C(=O)N2CC[C@@H]3C[C@@H]32)oc2ccccc12	1875312839	CCZCPVKTOQDNOQ-MFKMUULPSA-N	271.316	2.814	0	50	CFAA	
CCCNC(=O)c1ccc(C)c(NC(=O)[C@@H]2CC23CC3)c1	952962393	CTKRZWNVLVPSKL-ZDUSSCGKSA-N	286.375	2.873	0	50	CFAA	
COCCNC(=O)c1ccc2ccn(C(C)C)c2c1	888105522	JUXVKLCEKIBQOV-UHFFFAOYSA-N	260.337	2.598	0	50	CFAA	
O=C(Nc1ccnn1-c1ccc(F)cc1)N1CCCC1	880703423	WOSQLXFKWPYXCL-UHFFFAOYSA-N	274.299	2.639	0	50	CFAA	
CN(CCOc1ccccc1)CC[C@H]1CCCCO1	244899640	ZNFAAEARGPFBJU-MRXNPFEDSA-N	263.381	2.956	0	50	CFAA	
CC1(C)CC(C(=O)N2CCCC[C@]23CCOC3)C1	1355162367	OMODCODRJRPJPC-OAHLLOKOSA-N	251.370	2.594	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2cnc3nncn3c2)cc1	1506409926	VIBHYLVFHFJYJD-NSHDSACASA-N	268.320	2.889	0	50	CFAA	
COC(=O)C1CC(Sc2nnc(-c3ccoc3C)o2)C1	1775988624	QRTWKVLWKKGLHH-UHFFFAOYSA-N	294.332	2.682	0	50	CFAA	
O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N1CCC(CCn2cccn2)CC1	1565526147	VAXZRHBSHGRIDO-BBWFWOEESA-N	299.418	2.724	0	50	CFAA	
COC(=O)c1ccc(-c2cncc(OC)c2)cc1F	85210147	JQVYGWMNFLHRSE-UHFFFAOYSA-N	261.252	2.683	0	50	CFAA	in-vitro
CN(C)CCN(C)Cc1cccc(C(F)(F)F)c1	19606515	CEAMXUSRHDVQBW-UHFFFAOYSA-N	260.303	2.699	0	50	CFAA	
C[C@H](Sc1nccn1C)C(=O)N[C@H]1CCCC[C@@H]1C	169838747	REXLRZKVEGPCRU-SRVKXCTJSA-N	281.425	2.596	0	50	CFAA	
c1ccc(-c2nc(CNc3ncccn3)cs2)nc1	170548266	OQOWOBXTIOIFED-UHFFFAOYSA-N	269.333	2.607	0	50	CFAA	
Cc1cc(NC[C@@H](c2ccccc2)N2CCOCC2)ccn1	170597215	VAYZOPLRLGIRFG-SFHVURJKSA-N	297.402	2.875	0	50	CFAA	
O=C(/C=C/c1ccco1)N[C@@H]1C[C@H](CO)c2ccccc21	170605732	GHXWAPVKCYGQSH-KRDNCVPESA-N	283.327	2.630	0	50	CFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NCc1cc(C(=O)O)nn1C	635306140	QFFJSCPQEOBVTN-XBFCOCLRSA-N	293.411	2.669	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)NCCC2=CCCCC2)CCO1	554425458	CWMPUPMCWQEKPP-HNNXBMFYSA-N	280.412	2.943	0	50	CFAA	
O=c1cc(CO)occ1OCc1cc(Cl)ccc1F	190624339	XOOBIWHTVNPDNV-UHFFFAOYSA-N	284.670	2.504	0	50	CFAA	
Cc1cnn(CC(=O)NC2(c3ccccc3C)CCC2)c1	585090165	XBADQDOTPNQHOG-UHFFFAOYSA-N	283.375	2.696	0	50	CFAA	
COCCC1CCN(c2nccc3ccncc23)CC1	1506420114	UVBLYMMLZKYBJT-UHFFFAOYSA-N	271.364	2.883	0	50	CFAA	
CCC[C@H]1CN(c2nnc(C(C)C)s2)C[C@@H]1C(=O)O	216467677	MMDIQJNGGIWBNU-UWVGGRQHSA-N	283.397	2.599	0	50	CFAA	
Cc1ccc(NC[C@H]2CCCN2)c(Br)c1	12404756	WQIOOAWQEFWJAJ-SNVBAGLBSA-N	269.186	2.921	0	50	CFAA	in-vitro
Cc1cc(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)no1	147463316	PCZBICXMIUSALD-UHFFFAOYSA-N	280.667	2.587	0	50	CFAA	
CCOCC1(CNC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)CCC1	1565514231	ABDCORDQHJUAME-MJBXVCDLSA-N	263.381	2.522	0	50	CFAA	
Cn1nccc1CCN[C@@H]1CCCCCCC1(F)F	1775993243	DAYDFSQSPRXJAW-CYBMUJFWSA-N	271.355	2.910	0	50	CFAA	
Cn1cc(-n2nc(-c3ccccc3)nc2-c2cc[nH]c2)cn1	1772804698	CYWFEAGSSYCHKY-UHFFFAOYSA-N	290.330	2.663	0	50	CFAA	
Cc1cccc(OCCOCCNC(C)(C)C)c1	5755692	MKBTVUNIVPMVCC-UHFFFAOYSA-N	251.370	2.779	0	50	CFAA	
Nc1c(C(=O)c2ccccc2)cnn1-c1ccccc1	12365464	YMGWYPXWGVJIAJ-UHFFFAOYSA-N	263.300	2.686	0	50	CFAA	in-vivo
CCOc1ccc(CC(=O)Nc2ccc(C)cn2)cc1	12543271	ANISZSZMMABAHC-UHFFFAOYSA-N	270.332	2.970	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](CCCC(=O)O)C1	12648669	VOVUQUJJLJBFHB-NSHDSACASA-N	271.357	2.888	0	50	CFAA	
COc1cc(C(=O)N2C[C@@H](C)OC3(CCC3)C2)ccc1C	335363250	PDVWSCFHKSQLPF-CYBMUJFWSA-N	289.375	2.787	0	50	CFAA	
CO[C@@H](C)CNC(=O)N[C@H](C)c1c(C)cccc1C	225512896	WGUNNNPLFGFXLW-QWHCGFSZSA-N	264.369	2.699	0	50	CFAA	
Cc1cncc(NC(=O)[C@@H]2[C@@H]3Cc4ccccc4[C@H]32)c1	626016793	LYXVZPIRUODJGT-BZUAXINKSA-N	264.328	2.914	0	50	CFAA	
CO[C@@H](C)C(=O)Nc1ccc(-c2noc(C(F)F)n2)cc1	253411910	ZLCYYZNZMKURJS-ZETCQYMHSA-N	297.261	2.648	0	50	CFAA	
c1ccc(-c2ncnc(N[C@H]3CCN4CCC[C@@H]4C3)n2)cc1	1649993625	YZNOOYVZCHHXKZ-LSDHHAIUSA-N	295.390	2.577	0	50	CFAA	
CC(C)Cc1ccc(C(=O)N[C@H]2C[C@H](C(=O)O)C2)s1	907711473	YCCOHQWCPRNDCR-MGCOHNPYSA-N	281.377	2.540	0	50	CFAA	
CCOCc1nc(C)cc(N2CCSCC[C@H]2C)n1	928995552	AOPKVXDFZWNDPL-GFCCVEGCSA-N	281.425	2.653	0	50	CFAA	
CCc1ccc2ccccc2c1CNC(=O)CC1OCCO1	831128118	IOOSQJJTKZWUJD-UHFFFAOYSA-N	299.370	2.781	0	50	CFAA	
CC(C)N1CC[C@H](N[C@@H]2CCC[C@H](C(F)(F)F)C2)C1=O	127932187	BXCBFHSMDCOBIK-TUAOUCFPSA-N	292.345	2.706	0	50	CFAA	
C[C@@H]1CCN(C(=O)C[C@H]2CSCCN2)c2ccccc21	237371856	LIUBYAQAPZDSJZ-OLZOCXBDSA-N	290.432	2.622	0	50	CFAA	
O=c1c2ccccc2nc(S)n1CCC[C@@H]1CCOC1	401261158	XLJQHGRYWOUTEM-LLVKDONJSA-N	290.388	2.502	0	50	CFAA	
CC1(C)CCC[C@H](C(=O)Nc2cc(C(=O)O)ccn2)C1	659768647	ZXPRUMOBKUMXJO-NSHDSACASA-N	276.336	2.935	0	50	CFAA	
O=S(=O)(CCN1CC2(CCCC2)C1)C1CCCCC1	857211262	RCGBHIINUPTWKT-UHFFFAOYSA-N	285.453	2.610	0	50	CFAA	
COc1ccc(-c2nc(=O)c3ccccc3o2)cc1	266417	DDGHMXAZQIPINI-UHFFFAOYSA-N	253.257	2.864	0	50	CFAA	biogenic
Fc1cc(Cl)ccc1CNC[C@H]1CCCNCC1	2325773131	WBNVSLMEVATOKV-NSHDSACASA-N	270.779	2.958	0	50	CFAA	
Cc1sc(Cl)nc1C(=O)N[C@@]12C=C[C@@H](CC1)C2	2325794586	ITTHAWSUTCDOBI-UFBFGSQYSA-N	268.769	2.943	0	50	CFAA	
C=CC(=O)N1CCC(c2cccc(OC)c2F)CC1	2325885638	CFFSNUDPQSFHJQ-UHFFFAOYSA-N	263.312	2.726	0	50	CFAA	
FC(F)CN1CCC(Cc2nc(-c3ccoc3)no2)CC1	904050771	MEJHQLXSBUEPOS-UHFFFAOYSA-N	297.305	2.849	0	50	CFAA	
COc1ccc(C(=O)NC[C@@H]2OCCc3ccccc32)cc1	118803	HFXYIGHFRVRPOZ-KRWDZBQOSA-N	297.354	2.739	0	50	CFAA	
Cc1ccc(C(=O)Nc2ncn(Cc3ccccc3)n2)cc1	126794	QPMCXQGUVZKYAZ-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	397882	RASUCJZQQDCYQW-STQMWFEESA-N	261.321	2.825	0	50	CFAA	
COC[C@H](C)NC(=O)c1cc(-c2cccc(Cl)c2)on1	425657	WNXXOKORCOTEPT-VIFPVBQESA-N	294.738	2.760	0	50	CFAA	
COC(=O)c1scc(-c2ccc(F)cc2)c1N	2528726	BCIWGFJWPIUCEF-UHFFFAOYSA-N	251.282	2.923	0	50	CFAA	
COC[C@@]12COC[C@@H]1CN(c1cc(C)c3ccccc3n1)C2	2356155689	JIWVCDSEJOEVFH-KSSFIOAISA-N	298.386	2.642	0	50	CFAA	
O=C1N(C2CC2)CCC[C@]12CCCN2CCc1ccccc1	2356163377	ARMVNSYERQPZHG-LJQANCHMSA-N	298.430	2.849	0	50	CFAA	
C[C@@H]1C[C@H](O)N(C(=O)c2ccccc2)N1Cc1ccccc1	4018049	KLQIBOUOEIPJNC-PBHICJAKSA-N	296.370	2.657	0	50	CFAA	
CN(C)Cc1ccccc1CS(=O)(=O)c1ccccc1	4795658	XBRORBOFNYYHIM-UHFFFAOYSA-N	289.400	2.722	0	50	CFAA	
Cc1ccc(S(=O)(=O)N=S2CCCCC2)cc1	4803421	KONYWLLCEPRQLI-UHFFFAOYSA-N	271.407	2.670	0	50	CFAA	
CCc1noc(C)c1C(=O)N1CCCCCCC1	6698908	MZPKPBCOGAXBKJ-UHFFFAOYSA-N	250.342	2.952	0	50	CFAA	
CN(C)C(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	100164740	XYZOZQYKVBDMDD-ITSCGTHASA-N	286.213	2.809	0	50	CFAA	
COc1ccc2nc(NC(=O)c3cc(C)on3)sc2c1	9203743	XFBCKBIBONDAGJ-UHFFFAOYSA-N	289.316	2.854	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	9234777	OQZUQIGVQGMEBG-GHMZBOCLSA-N	294.782	2.608	0	50	CFAA	
Cc1oncc1CN1CCC[C@@H]1[C@@H]1CCCC[C@]1(C)O	346707064	OSBLGGZFMGMVMG-XHSDSOJGSA-N	278.396	2.889	0	50	CFAA	
COc1cc(Cl)c(CNC(=O)c2ccco2)cc1OC	67631254	UCCLJSAKTWJCQO-UHFFFAOYSA-N	295.722	2.880	0	50	CFAA	
CCOC(=O)c1cc2c(Cl)cccc2oc1=O	60027159	OOBBQYYHHVMNHD-UHFFFAOYSA-N	252.653	2.623	0	50	CFAA	
C[C@@H](NCc1cc(Cl)ccc1F)[C@H]1CCOC1	119360655	DLYBYTQGHDPIOD-ZJUUUORDSA-N	257.736	2.994	0	50	CFAA	
O=C1CC[C@](C(=O)O)(c2ccccc2)N1Cc1ccccc1	525777	QUYAAZCJTCIHHU-GOSISDBHSA-N	295.338	2.789	0	50	CFAA	
CC(C)CN1CC[C@@H](CN(C)Cc2nccs2)C1	215187512	NQGAPOIIOPGDGT-ZDUSSCGKSA-N	267.442	2.553	0	50	CFAA	
CCc1cc(NCc2ccc(C)o2)n2nccc2n1	72433245	LJRNDJHROLFISU-UHFFFAOYSA-N	256.309	2.805	0	50	CFAA	
CO[C@@H](C(=O)N1CCC2(CCCO2)CC1)c1ccccc1	72158860	LRNKXYQHBKMSDY-OAHLLOKOSA-N	289.375	2.546	0	50	CFAA	
CCc1ccc(C(=O)N2CC(Oc3ccc(F)cc3)C2)[nH]1	219604326	ZAMSJGFYDBLQGZ-UHFFFAOYSA-N	288.322	2.620	0	50	CFAA	
COCc1cccc(CNC(=O)Nc2cccc(C)n2)c1	125060538	SJHVHIRWMXAEHH-UHFFFAOYSA-N	285.347	2.858	0	50	CFAA	
COc1ccc2c(c1)N(C(=O)[C@@H]1Cc3ccccc31)CCO2	362115357	XOWIXKXTOMXUIZ-OAHLLOKOSA-N	295.338	2.761	0	50	CFAA	
CC(C)CN1CN(CC(C)C)CN(CC(C)C)C1	71771124	QSHAYRSBADSRPI-UHFFFAOYSA-N	255.450	2.747	0	50	CFAA	
Clc1cccc(C2CC(N=c3[nH]ccn4cnnc34)C2)c1	363575353	QQRBIYWQIPAEGC-UHFFFAOYSA-N	299.765	2.558	0	50	CFAA	
COC[C@H]1CCN(Cc2cccc(-n3nc(C)cc3C)c2)C1	215789661	OQGHDKBGXZBTQN-KRWDZBQOSA-N	299.418	2.957	0	50	CFAA	
Cc1ccc(C)c(NC(=O)c2cc3c([nH]c2=O)CCC3)c1	71384631	OCROVPSDEINXTI-UHFFFAOYSA-N	282.343	2.733	0	50	CFAA	
Nc1c(C(=O)c2ccc(O)cc2)oc2ccccc12	34523028	LKTVTJOPKBNYBQ-UHFFFAOYSA-N	253.257	2.952	0	50	CFAA	
c1csc(CN2CCCC[C@@H]2CCN2CCOCC2)c1	77374968	HKAWEEVFWZZFJA-OAHLLOKOSA-N	294.464	2.825	0	50	CFAA	
Cc1ccc2cc(C(=O)N(CC(=O)O)C3CC3)c(C)nc2c1	237886767	ZDXWYSQIKJLVRJ-UHFFFAOYSA-N	298.342	2.541	0	50	CFAA	
CC(C)n1nc(O)c2c1NC(=O)C[C@@H]2c1cccs1	72117554	UMRAJGIDRQQJDO-MRVPVSSYSA-N	277.349	2.705	0	50	CFAA	
O=C(Nc1ccc2c3c(cccc13)CC2)[C@H]1C[C@H]1C(=O)O	262639882	PSOGMBGZIRMZEJ-QWHCGFSZSA-N	281.311	2.598	0	50	CFAA	
O=C1CC[C@@H](C(=O)N2CCC(C(F)F)CC2)n2cccc21	335850480	ORVIMCVMRRBGTR-LBPRGKRZSA-N	296.317	2.509	0	50	CFAA	
Cc1csc(CN2CC3(CCOCC3)[C@H]2C2CC2)n1	336387139	NSKYOBGPNBEFGM-CQSZACIVSA-N	278.421	2.843	0	50	CFAA	
CC(C)N(C)c1ccccc1CN[C@@H]1CCn2ccnc21	453224261	PVELDQMWAQZHBX-OAHLLOKOSA-N	284.407	2.962	0	50	CFAA	
Cc1cc(N[C@@H](CO)c2ccccc2)n2nc(C)c(C)c2n1	72431167	FGFOCNGAUZQJIR-HNNXBMFYSA-N	296.374	2.800	0	50	CFAA	
C[C@]12CCCC[C@H]1c1ccccc1/C(=C/C(N)=O)N2	136284460	ZXUFNRCNYYIHLC-DVOXQEBHSA-N	256.349	2.532	0	50	CFAA	
Cc1cc(-n2cccn2)ccc1NCc1csnn1	240412685	FNTGXKVJGYLYCV-UHFFFAOYSA-N	271.349	2.644	0	50	CFAA	
Cc1cccc2nc(N3CCC[C@@H](C(=O)O)C3)sc12	263377098	BRVFEHWORGEDKW-SNVBAGLBSA-N	276.361	2.906	0	50	CFAA	
Cc1cccnc1[C@@H](C)NC(=O)c1ncc(F)cc1F	222580944	NMXNCMLFHFQUJK-SECBINFHSA-N	277.274	2.554	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)CC[C@H](C)N1CCCC1	426641621	XYKNKEBKRUIBNO-HNNXBMFYSA-N	289.423	2.613	0	50	CFAA	
C[C@]1(c2ccccc2)CCCN(C(=O)c2ccnc(N)c2)C1	91781964	XWFHPYWNWVGBGN-SFHVURJKSA-N	295.386	2.858	0	50	CFAA	
CCCN1CCC(CCNc2ncc(C)cn2)CC1	95381360	QSVNHLLZEIBRBU-UHFFFAOYSA-N	262.401	2.709	0	50	CFAA	
COc1c(C)cnc(CN2C[C@](C)(C3CC3)CC2=O)c1C	95498641	VRIHTWZCXMAQAA-QGZVFWFLSA-N	288.391	2.856	0	50	CFAA	
CC(C)(C)OC(=O)[C@H]1N[C@@H]1c1cccc(Br)c1	95830029	GEQXUJINCDLMHK-MNOVXSKESA-N	298.180	2.804	0	50	CFAA	
Cc1ccc(C)c2c(=O)cc(CNCc3nccs3)[nH]c12	91486861	MINPDRQCGXEXCY-UHFFFAOYSA-N	299.399	2.891	0	50	CFAA	
O=C(Nc1cn[nH]c1)N[C@H](C(F)F)C1CCCCC1	621515104	AMKMDJMKCVIMBF-JTQLQIEISA-N	272.299	2.745	0	50	CFAA	
C[C@@H](CNC(=O)N1CCSC(C)(C)C1)c1nccs1	184267345	XAHJHIVCZQMJMN-JTQLQIEISA-N	299.465	2.784	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ncccc1C(=O)C(F)F	725346573	JKBOXWIIRPKBTG-UHFFFAOYSA-N	272.251	2.876	0	50	CFAA	
COC(OC)c1cc2cc(Br)cnc2o1	66054370	IXLMUAFAQHGKIM-UHFFFAOYSA-N	272.098	2.882	0	50	CFAA	in-vitro
Cc1cc([C@@H]2CCCCN2C(=O)Cc2ccco2)n[nH]1	1456487756	PXEPRJLRHJBTTR-AWEZNQCLSA-N	273.336	2.607	0	50	CFAA	
Cc1cc(C(=O)NCc2ccc3c(c2)CCCC3)nc(C)n1	952872579	PMCABPMKYDTOAI-UHFFFAOYSA-N	295.386	2.902	0	50	CFAA	
COc1ncc(CNC[C@@]2(c3ccccc3)CC2(C)C)cn1	952968882	OQMBONANIBVDMV-GOSISDBHSA-N	297.402	2.943	0	50	CFAA	
CO[C@@H](C)c1ccc(-c2cnc3nnc(C)n3c2)cc1	1506408965	YYXGSLFTKZQAHV-JTQLQIEISA-N	268.320	2.807	0	50	CFAA	
C=CC(=O)N[C@H]1CCCN(c2cccc(Cl)c2)C1	1776005754	NNMBRSVRYHXTJJ-LBPRGKRZSA-N	264.756	2.611	0	50	CFAA	
C=CC(=O)N(c1ccc(C)c(F)c1)C1CCOCC1	1776004127	GRKSKRIEJAYZIW-UHFFFAOYSA-N	263.312	2.832	0	50	CFAA	
Fc1cccc(CCNCc2ccc3c(c2)OCO3)c1	19720845	QARFMLUOOJMPMW-UHFFFAOYSA-N	273.307	2.887	0	50	CFAA	
Cc1ccc([C@@H]2CN(c3ncc(C)c(C)n3)CCO2)o1	301891308	LYSMQPPRGDSVOH-AWEZNQCLSA-N	273.336	2.573	0	50	CFAA	
CCCN1CC(=O)N([C@@H]2CCCOc3ccccc32)C1=O	277698261	HGZUGAQGUHDQIH-CYBMUJFWSA-N	288.347	2.575	0	50	CFAA	
CC(C)[C@@H](CO)N(Cc1ccccc1)C(=O)c1ccc[nH]1	170595371	MVLLZGYNLHFJNT-MRXNPFEDSA-N	286.375	2.674	0	50	CFAA	
NC(=O)c1cc(NC(=O)N[C@@H]2CC23CCCCC3)cs1	585119737	RVEPRDOYIUSJRZ-LLVKDONJSA-N	293.392	2.691	0	50	CFAA	
Cc1nc(N)nc(N[C@H](C)c2nc(C(C)C)no2)c1Cl	1529167665	PNLGTPXEJPYQAP-SSDOTTSWSA-N	296.762	2.700	0	50	CFAA	
CC(C)(C)OC(=O)n1ccc2cc(CCN)ccc21	16696844	CSEOKJYYXRMZJL-UHFFFAOYSA-N	260.337	2.926	0	50	CFAA	in-vitro
Cc1c(C(=O)NCC[C@H](C)F)ccc2cnc(C3CC3)n12	1615566004	ZZEDHFBULHJMLH-JTQLQIEISA-N	289.354	2.998	0	50	CFAA	
COc1cccc([C@H](C)C(=O)Nc2cc(OC)ns2)c1	1615587178	UUPJHZVTHCKXPF-VIFPVBQESA-N	292.360	2.903	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)CCCCc1cccnc1)C2	1772805614	QNCDJPUSFHILKY-ZBFHGGJFSA-N	258.365	2.663	0	50	CFAA	
Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1	1775972218	OUHRRLIZCIYRJD-UHFFFAOYSA-N	294.409	2.526	0	50	CFAA	
COc1ccc(NC(=S)Nc2ccccn2)c(OC)c1	13482766	DTQOBAGJSYGSOW-UHFFFAOYSA-N	289.360	2.908	0	50	CFAA	
Cc1cccc(C(=O)NCCN(C)c2ccccc2)c1	13667959	HZUWDYPMNGRGTP-UHFFFAOYSA-N	268.360	2.861	0	50	CFAA	
O=C(N[C@@H]1C=CCC1)c1ccc2cccc(F)c2n1	1857703345	IYTKGECRIAUVRR-LLVKDONJSA-N	256.280	2.822	0	50	CFAA	
c1ccn2c(-c3nccn3[C@@H]3C[C@H]4OCC[C@H]43)cnc2c1	1875240625	CVIZBOGGDMMZLP-OUCADQQQSA-N	280.331	2.548	0	50	CFAA	
CCc1nnc(NC(=O)CCc2ccc(OC)cc2)s1	433693	LJLDHRQQTAOZLP-UHFFFAOYSA-N	291.376	2.680	0	50	CFAA	
COc1cc(OC)cc(C(=O)O[C@H]2CCCC[C@@H]2OC)c1	130736097	IAAKENGXBIJLLO-GJZGRUSLSA-N	294.347	2.818	0	50	CFAA	
CCCNC(=O)c1nnn(-c2ccccc2)c1C(C)C	16648622	CIPGERNZRGZFEQ-UHFFFAOYSA-N	272.352	2.531	0	50	CFAA	
Cn1nccc1C(=O)N1CCC[C@@H]1CCc1ccccc1	363269771	LTERCAWSCKLQLL-OAHLLOKOSA-N	283.375	2.658	0	50	CFAA	
Cc1n[nH]cc1CNC[C@H]1CCCc2ccc(C(=O)O)cc21	901878894	LMECCUPKKNNNFT-CQSZACIVSA-N	299.374	2.626	0	50	CFAA	
CCC(CC)(CC(=O)O)NC(=O)c1cc(O)ccc1Cl	909374711	IMRBJXZXXDQMDH-UHFFFAOYSA-N	299.754	2.809	0	50	CFAA	
c1ccc(CN2CCN(CCOc3ccccc3)CC2)cc1	19881256	QYPYISONPBFBFD-UHFFFAOYSA-N	296.414	2.883	0	50	CFAA	
c1ccc(Cc2noc(CN3CCCCC3)n2)cc1	32519479	OCVAKOIAFYSAGT-UHFFFAOYSA-N	257.337	2.646	0	50	CFAA	
CCC1(C(=O)N2CCC([C@H]3CCNC3)CC2)CCCC1	377752361	SIIWIGBIFMKGJQ-HNNXBMFYSA-N	278.440	2.805	0	50	CFAA	
CC(C)c1nocc1CN=c1[nH]c2cc(F)ccc2n1C	2325771022	QSYBQUYUAKXEOH-UHFFFAOYSA-N	288.326	2.858	0	50	CFAA	
CCc1ccc(CN2CC[C@@H](c3n[nH]c(C)n3)C2)s1	895007759	NEHGQFCELNDNBG-LLVKDONJSA-N	276.409	2.727	0	50	CFAA	
O[C@@H]1CCCN(Cc2ccc(F)c(Br)c2)C1	200701	JMENTCLFQCEZET-SNVBAGLBSA-N	288.160	2.545	0	50	CFAA	
CC(C)(C)c1cc(C(C)(C)C)cc(S(N)(=O)=O)c1	284491	JHNRXWPREULLAE-UHFFFAOYSA-N	269.410	2.929	0	50	CFAA	
Cn1nnnc1SCc1c(Cl)cccc1Cl	291973	AMQOBBXRFDBQIJ-UHFFFAOYSA-N	275.164	2.809	0	50	CFAA	
COc1cc(-c2nc3cnccc3n2C)cc(OC)c1OC	314562	LUPIYJXFUZXEHE-UHFFFAOYSA-N	299.330	2.661	0	50	CFAA	biogenic
Cc1c(NC(=O)c2ccccc2N)cccc1C(=O)O	380692	DZZYPSRVCBLBSY-UHFFFAOYSA-N	270.288	2.528	0	50	CFAA	
Cc1ccc(OC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	389191	QUGQKCICBDXIDT-STQMWFEESA-N	262.305	2.791	0	50	CFAA	
CCCC(=O)NC(=S)Nc1ccc(C(C)=O)cc1	456631	BJJRINWVHXTJEG-UHFFFAOYSA-N	264.350	2.502	0	50	CFAA	
O=C(CNC(=O)c1ccccc1)Nc1cccc(Cl)c1	1074789	OMQXDTGLHSMSJK-UHFFFAOYSA-N	288.734	2.709	0	50	CFAA	
OCCOc1cccc(-c2ocnc2CC2CC2)c1	2356137637	SSWMINSGVPCBQZ-UHFFFAOYSA-N	259.305	2.665	0	50	CFAA	
CCn1nc(-c2ccc(C(N)=O)cc2)nc1CCC=C(C)C	2356139797	YLIXQCVHSOUZHB-UHFFFAOYSA-N	298.390	2.963	0	50	CFAA	
Cc1cccc(C)c1NC(=O)CSC(=S)N(C)C	3492469	ASJZKADJVACBOD-UHFFFAOYSA-N	282.434	2.822	0	50	CFAA	
C1=CC[C@H]([C@H]2OC[C@@H](CN3CCCCC3)O2)CC1	4124612	NENUGJWNMCYKJE-ZNMIVQPWSA-N	251.370	2.570	0	50	CFAA	
CC(=O)c1ccccc1OC[C@H](O)CN1CCCCCC1	4320474	VGZBQHDMMHJWFK-OAHLLOKOSA-N	291.391	2.505	0	50	CFAA	
CCn1nnnc1NCc1ccc(-c2ccccc2F)o1	7602140	OWFGRPFKOJJEPW-UHFFFAOYSA-N	287.298	2.704	0	50	CFAA	
CN(C(=O)C1(Cc2ccccc2F)CC1)c1ccn(C)n1	343986155	MUBRYRZQUFRGRD-UHFFFAOYSA-N	287.338	2.545	0	50	CFAA	
O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccccc1	9112589	DHHQIAVUFLODAO-UHFFFAOYSA-N	280.327	2.831	0	50	CFAA	
CCc1cc(C(=O)Nc2ccc(OC)cc2OC)no1	20191981	DRWJHDOIFGKXOQ-UHFFFAOYSA-N	276.292	2.507	0	50	CFAA	
O=C(CN1CCN(Cc2ccccc2)CC1)c1ccccc1	20218509	RIEJQUMBGGUKHN-UHFFFAOYSA-N	294.398	2.687	0	50	CFAA	
O=C(NCC1(C2CC2)CCC1)c1ncn(-c2ccccc2)n1	119214545	UFICMFURIYRHCZ-UHFFFAOYSA-N	296.374	2.577	0	50	CFAA	
C[C@H](SCc1cn2cccnc2n1)C(=O)OC(C)(C)C	252489169	JIQSLIPLUZFHDN-JTQLQIEISA-N	293.392	2.693	0	50	CFAA	
C/C=C(\C)CN1CCCC[C@@H]1CCN1CCOCC1	65495780	UXWMCYDMGSNYLF-RNSFGAQFSA-N	266.429	2.529	0	50	CFAA	
CC(C)n1cc(CN(C)CCC2(O)CCCC2)cn1	215185172	JTUUQRJWHZIECW-UHFFFAOYSA-N	265.401	2.591	0	50	CFAA	
CCN1C[C@H](C)N(Cc2cccc(NC(C)=O)c2)[C@H](C)C1	253427216	DOWHGKVTUDNDCO-OKILXGFUSA-N	289.423	2.560	0	50	CFAA	
CCc1cc(C)c(C(=O)NC[C@H]2CCC[C@@H](CO)C2)o1	360634992	GVGVZDMCFNIKBX-QWHCGFSZSA-N	279.380	2.679	0	50	CFAA	
Cc1ncc(C(=O)N2CCC([C@@H](O)CC(C)C)CC2)s1	77419699	IIKXGWXDMWGITF-ZDUSSCGKSA-N	296.436	2.711	0	50	CFAA	
Cn1ccc(C(=O)N(CCC2CCCCC2)CC(=N)O)c1	331065748	XQUKQVCBHRVTDX-UHFFFAOYSA-N	291.395	2.973	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(Cc3c(C)noc3C)C2)n1	216223241	WWYFVUFDLVVEDV-AWEZNQCLSA-N	274.368	2.552	0	50	CFAA	
Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCOCC1	336082926	POAUKTXHRFQSCA-UHFFFAOYSA-N	297.358	2.921	0	50	CFAA	
CCc1cc(CNC(=O)c2cc3cc(C)ccc3[nH]2)on1	607345538	ZUUVTFFNBQHFIZ-UHFFFAOYSA-N	283.331	2.957	0	50	CFAA	
COc1cc(Cl)c(Cl)cc1C(=O)NC1CC1	175694391	QMNKBEUGGQXIKL-UHFFFAOYSA-N	260.120	2.894	0	50	CFAA	
Cn1nccc1-c1ccc(-c2ncc(F)cn2)cc1	426684589	XQGHWTBEWWWVFC-UHFFFAOYSA-N	254.268	2.683	0	50	CFAA	
CC(C)[C@H](C)NC(=O)N1CC(Oc2ccc(F)cc2)C1	426698261	NIHMPHBGBZUUMY-NSHDSACASA-N	280.343	2.643	0	50	CFAA	
COc1cc(OC)nc(-c2cccc([C@H](C)OC)c2)n1	426690306	NYRJRYGRNHYCLX-JTQLQIEISA-N	274.320	2.868	0	50	CFAA	
CN(C)C(=O)Cc1ccc(Nc2ccc3nc[nH]c3c2)cc1	1209847714	UUDNUOKJEFGKIV-UHFFFAOYSA-N	294.358	2.937	0	50	CFAA	
Cc1ccnc(N[C@H](C)CN2CCc3ccccc3C2)n1	95356162	LMACWBDWOIPXQF-CQSZACIVSA-N	282.391	2.644	0	50	CFAA	
N[C@@H](C(=O)Nc1ccc2scnc2c1)c1ccccc1	237861582	VJTZVLFTVJXAKF-CQSZACIVSA-N	283.356	2.935	0	50	CFAA	
Fc1cnccc1N1CCC[C@H](CN2CCCCC2)C1	96138735	RQEOTOKPKBUZAQ-CQSZACIVSA-N	277.387	2.923	0	50	CFAA	
Cc1nn(C)c2nc(N(Cc3cccnc3)C3CC3)sc12	96165980	FJDONSFQTJMAAT-UHFFFAOYSA-N	299.403	2.902	0	50	CFAA	
COc1cccc(C(=O)N2CCCO[C@H](C(C)C)C2)c1	294222879	DFNWCUVUYOFXPU-HNNXBMFYSA-N	277.364	2.582	0	50	CFAA	
O=C(O)c1ccc([C@H]2CCCN(Cc3ncccn3)C2)cc1	95362259	WARXIDXINJFIAG-HNNXBMFYSA-N	297.358	2.554	0	50	CFAA	
COCCCN1C[C@@](C)(c2ccccc2)CCC1=O	91563466	XLODZZULZGBSLO-INIZCTEOSA-N	261.365	2.603	0	50	CFAA	
CN[C@H](C)c1cn(-c2cc(Cl)ccc2Cl)nn1	383756809	FBBSNAJGIZYHKD-SSDOTTSWSA-N	271.151	2.855	0	50	CFAA	
COCCN1C[C@H](Cc2ccc(C)cc2Cl)CC1=O	244816913	SQZBJGFSCMAAFW-GFCCVEGCSA-N	281.783	2.686	0	50	CFAA	
C[C@H]1CN(C(=O)CCc2ccsc2)CCN(C2CC2)C1	295341492	MPJAPEYMOLAROQ-CYBMUJFWSA-N	292.448	2.623	0	50	CFAA	
COc1ccccc1OCCCN1CCCO[C@H](C)C1	244691849	JKAJZAKJRFQJLP-CQSZACIVSA-N	279.380	2.575	0	50	CFAA	
C1C[C@H]2OC[C@]34[C@@H]5[C@H]2[C@@H]1[C@H]1[C@H]5[C@H]2[C@H]5[C@@H]6[C@@H](CC[C@H]6OC[C@]153)[C@H]24	253596561	SSSGBEHAQQWICI-ITVCKZEDSA-N	296.410	2.574	0	50	CFAA	
CNc1nc(-c2ncc(C(F)(F)F)cc2Cl)no1	261494730	BBAQFVKWHBISMW-UHFFFAOYSA-N	278.621	2.846	0	50	CFAA	
Cc1nn(C)cc1NC(=O)N[C@@H](C)Cc1ccsc1	299792953	GYHDSTJUFOCILT-VIFPVBQESA-N	278.381	2.543	0	50	CFAA	
FC(F)(F)Cn1ncnc1[C@@H]1CCc2ccccc21	825691909	QZEMFZJKGDWNSY-LLVKDONJSA-N	267.254	2.919	0	50	CFAA	
OCc1cc(N2CCOc3ccc(Cl)cc3C2)ccn1	828837268	RDVMLLOUAJQRNM-UHFFFAOYSA-N	290.750	2.626	0	50	CFAA	
COC(=O)N1CCCC[C@H]1C(=O)NCCCC1CCCC1	584899656	CVJFYMHGDPFOHO-AWEZNQCLSA-N	296.411	2.694	0	50	CFAA	
Cc1nnc(N(C)Cc2nc3cc(C)c(C)cc3[nH]2)s1	825296813	YYGNVJUOUPZRHY-UHFFFAOYSA-N	287.392	2.976	0	50	CFAA	
CCOC1CC(CC(=O)Nc2nc(C(C)C)co2)C1	875984290	FXEGRGUFLZPMTR-UHFFFAOYSA-N	266.341	2.942	0	50	CFAA	
O=C(NCc1cccnc1)N1C[C@@H]2C[C@@H]2[C@@H]1c1ccccc1	1875309945	VXWAURONPLJKIA-ULQDDVLXSA-N	293.370	2.984	0	50	CFAA	
N[C@@H]1CCC[C@@H](NC(=O)c2[nH]ccc2-c2ccccc2)C1	1875313110	XBOZNYQKYIWQDZ-ZIAGYGMSSA-N	283.375	2.681	0	50	CFAA	
CN(C(=O)NCC1CCC1)c1ccc(Cl)cn1	1875388309	VWKJLDKHRGGAQK-UHFFFAOYSA-N	253.733	2.681	0	50	CFAA	
c1cc(OC[C@H]2C[N@@]2C2CCC2)cc(N2CCCC2)c1	1875379782	WUAPKRJUHXPKMP-APWZRJJASA-N	272.392	2.902	0	50	CFAA	
Nc1ncccc1CNCCCn1ccc2ccccc21	952983579	VXYWEYRFDKTFFV-UHFFFAOYSA-N	280.375	2.798	0	50	CFAA	
COC(C)(C)CCN[C@H]1CCN(c2ccccc2)C1	787775351	WVWSUFXEFFBDFA-AWEZNQCLSA-N	262.397	2.670	0	50	CFAA	
CC(C)c1ncncc1C(=O)NC[C@H]1CCCC(C)(C)O1	890135944	SFCQEWCRDWHOPQ-GFCCVEGCSA-N	291.395	2.678	0	50	CFAA	
CCc1c[nH]c2ncnc(N3CCNc4ccccc4C3)c12	891813015	RHBMIZZJKWTWEB-UHFFFAOYSA-N	293.374	2.952	0	50	CFAA	
CC(=O)NC1CCN(C[C@@H]2C(=C=C(C)C)C2(C)C)CC1	888096180	MQCJXBRXPSBKMN-MRXNPFEDSA-N	276.424	2.734	0	50	CFAA	
CC(C)CO[C@@H](C)C(=O)NCc1nsc2ccccc12	585130433	PTXGTQVRIWJWBN-NSHDSACASA-N	292.404	2.974	0	50	CFAA	
CN(C)P(=O)(CCSc1cccc(O)c1)N(C)C	585119104	QYVQYUKBWMFCSF-UHFFFAOYSA-N	288.353	2.801	0	50	CFAA	
COCC(=O)N(C)c1ccc(OCc2ccccc2)cc1	187908117	PCVZODFEMDOZAR-UHFFFAOYSA-N	285.343	2.875	0	50	CFAA	
Cc1cc(CCNC(=O)c2ccco2)cc(C)c1O	188699347	LCKUZGUVIRWMIM-UHFFFAOYSA-N	259.305	2.575	0	50	CFAA	
CC(=O)NCc1ccc(-c2cc(Cl)c(O)cc2F)nc1	1245668988	FODRQYUSKIIPQI-UHFFFAOYSA-N	294.713	2.883	0	50	CFAA	
CC[C@@H](Nc1ccc(-c2nccc(C)n2)cc1)C(=O)OC	192849702	LMBJHLWNGJURPB-CQSZACIVSA-N	285.347	2.816	0	50	CFAA	
CSCCCCc1nc([C@H](C)c2cnccn2)no1	599196160	YMKHJBKOLRAOCX-SNVBAGLBSA-N	278.381	2.697	0	50	CFAA	
C[C@H]1CN(CCC(=O)Nc2cccc(Cl)c2)C[C@H](C)O1	19841533	VZXVISRXDAIVJZ-RYUDHWBXSA-N	296.798	2.778	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)Cc1ccc(CCN)cc1	1506420224	YWWCQTVUUUEKDJ-KRWDZBQOSA-N	276.424	2.579	0	50	CFAA	
CN1C(=O)N[C@H]2C[C@@]1(C)Oc1cc(Br)ccc12	1615612762	NWDJSKXOYKQCBQ-JOYOIKCWSA-N	297.152	2.644	0	50	CFAA	
CN[C@@H](C(=O)N(C)Cc1ccsc1)c1cccs1	19595298	XOLAKSGAECDMCK-GFCCVEGCSA-N	280.418	2.729	0	50	CFAA	
O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@H]2N1	166206204	ARGCRCXTJMQKNA-ZNMIVQPWSA-N	259.349	2.651	0	50	CFAA	
Cc1nc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c2[nH]ccc2n1	1875246752	MDOTWDCETJGHNB-ZDUSSCGKSA-N	292.342	2.537	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3c4ccccc4C[C@H]32)cn1	626203493	JOTUBGUXWXOADY-OWCLPIDISA-N	264.328	2.914	0	50	CFAA	
Cc1cc([C@@H](C)NCC2(N)C3CC4CC(C3)CC2C4)no1	582958903	DRGYXFUSPVFBPO-VQGSXZNQSA-N	289.423	2.787	0	50	CFAA	
Fc1ccc([C@@H]2c3[nH]cnc3CCN2Cc2ccon2)cc1	931389354	MCXVHWDBXVEUMJ-MRXNPFEDSA-N	298.321	2.685	0	50	CFAA	
COc1cc(N=c2cc[nH]c(C)c2OC)cc(OC)c1	2100548095	UHKDHEVOGOAOPD-UHFFFAOYSA-N	274.320	2.581	0	50	CFAA	
Cc1ccccc1C[C@H](CO)CN[C@H](C)Cc1ccccn1	2325763225	WBKVMVKDOBEVGR-SJORKVTESA-N	298.430	2.762	0	50	CFAA	
O=C(NCC[C@@H]1CCSC1)[C@H]1CCc2ccccc21	869605905	ZAQFWVJMQUQQNT-DOMZBBRYSA-N	275.417	2.976	0	50	CFAA	
CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1C	208616	BHSOHTBZIYCWHG-UHFFFAOYSA-N	281.315	2.881	0	50	CFAA	
Cc1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)o1	250171	BKLJDUSPYLPCJM-SNVBAGLBSA-N	271.272	2.791	0	50	CFAA	
CCOC(=O)C(=O)Nc1c(CC)cccc1C(C)C	1624491	IFCFJKRMIDLVJN-UHFFFAOYSA-N	263.337	2.874	0	50	CFAA	
CCCCn1c(N)c(C(=O)OC)c2nc3ccccc3nc21	2342036	ILWDEDFFKIKSHF-UHFFFAOYSA-N	298.346	2.753	0	50	CFAA	
CSc1ccc(NC(=O)NC2=NCCS2)cc1	3086232	DMZHZXUREQRNND-UHFFFAOYSA-N	267.379	2.633	0	50	CFAA	
Cc1cc([C@@H]2C(=O)CC(=O)C[C@H]2c2ccccc2)on1	4638402	GZGDWGHQWNZRJL-BBRMVZONSA-N	269.300	2.782	0	50	CFAA	biogenic
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12	6093351	OBWHQJYOOCRPST-UHFFFAOYSA-N	270.240	2.577	0	50	CFAA	aggregator,endogenous,in-man
CC(C)c1ccccc1OCC(=O)N[C@H](C)[C@H]1CCCO1	6731402	RTXGCXKAUPNIFE-UKRRQHHQSA-N	291.391	2.873	0	50	CFAA	
CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1	7345246	HBTRJVRDUCDFTR-UHFFFAOYSA-N	283.353	2.580	0	50	CFAA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccncc1	7504722	RPFZJEXCBNVIFC-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)c1ccc(Cl)cc1F	55923275	WRQVMAHZLPCZNJ-SECBINFHSA-N	271.719	2.636	0	50	CFAA	
CCOc1cccc(C(=O)CC(=O)C(F)(F)F)c1	100068467	TYQGQVQLTWKKQU-UHFFFAOYSA-N	260.211	2.790	0	50	CFAA	
CCc1nc(C)c(CN2CC[C@@](O)(c3ccccc3)C2)o1	20202747	DOOJWWHUCSJLRY-KRWDZBQOSA-N	286.375	2.639	0	50	CFAA	
Cc1cccc(CN(C[C@H]2CCCO2)C(=O)c2cn[nH]c2)c1	1506428455	PESAEFQYJKYHCM-MRXNPFEDSA-N	299.374	2.540	0	50	CFAA	
CCN1CCC[C@@H]1CNCc1cccc(Cl)c1	22935903	SOSKTAAFCABETK-CQSZACIVSA-N	252.789	2.914	0	50	CFAA	
Cc1cnn([C@H](C)[C@H](C)NC[C@@](C)(O)c2ccccc2)c1	229569208	YCGKNFONOVVLJH-ZMSDIMECSA-N	287.407	2.638	0	50	CFAA	
CC(C)n1cc(NC(=O)c2cccc(F)c2F)cn1	61683426	FXISASNDKXYWCB-UHFFFAOYSA-N	265.263	2.995	0	50	CFAA	
O=C(Cc1cc(F)ccc1F)Nc1ccncc1F	122651525	KRIMEXRJEFGIJU-UHFFFAOYSA-N	266.222	2.680	0	50	CFAA	
Cc1cccnc1CNC[C@H]1CCO[C@@H]1C(C)(C)C	328625530	KVQDDIBKHVHJNQ-HIFRSBDPSA-N	262.397	2.931	0	50	CFAA	
COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1	31540	PERIEXQXFGPQDM-UHFFFAOYSA-N	276.119	2.885	0	50	CFAA	
Cc1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1F	32497883	NXEWGBHGMRBDNH-GHMZBOCLSA-N	285.384	2.801	0	50	CFAA	
CC(C)(N)C(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71497988	ZKWJMUIPIPCMFQ-AWEZNQCLSA-N	292.398	2.734	0	50	CFAA	
C[C@H](OC1CCCCCC1)C(=O)N1CCCC[C@@H]1C(=O)O	128595474	FLKZHCCUBFOUJP-GXTWGEPZSA-N	297.395	2.580	0	50	CFAA	
C[C@H]1Cc2cccc(C(=O)Nc3ccnc(N(C)C)c3)c2O1	450042471	UQYHJFIJYVPMRK-NSHDSACASA-N	297.358	2.723	0	50	CFAA	
Cc1cc(NCc2ccc(O)cc2)n2nc(C)c(C)c2n1	72407621	QVEICZYBUQDQAG-UHFFFAOYSA-N	282.347	2.972	0	50	CFAA	
CC(C)[C@H](S[C@H](C)CO)C(=O)N1CCCC[C@H]1C	241738536	QYIZMJDNVNGTKS-UPJWGTAASA-N	273.442	2.526	0	50	CFAA	
Cc1n[nH]c(C)c1CCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21	77471258	ROINAFSLTXHVGQ-QEJZJMRPSA-N	275.396	2.654	0	50	CFAA	
C[C@H]1C(=O)C[C@]2(C)CCC[C@]12CCC1OCCO1	71785876	BEBGIEYSYNJDDB-CQDKDKBSSA-N	252.354	2.925	0	50	CFAA	
CCc1ccc([C@H](COC)NCc2cnc3ccccn23)o1	174476265	NOPNPDFCENWJMO-HNNXBMFYSA-N	299.374	2.967	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(C)O2)cc1C	226627995	DXVZXQJGPYYTCS-DTTOXWODSA-N	297.354	2.526	0	50	CFAA	
Cc1cccc(Cc2nc(-c3ccc(C)nn3)no2)c1	82136917	VOPOPWRDJPDVIG-UHFFFAOYSA-N	266.304	2.734	0	50	CFAA	
C[C@@H](c1ccc(-c2cnsn2)cc1)N1CCOCC1	426490514	PTDJUBBKUQVXAT-NSHDSACASA-N	275.377	2.598	0	50	CFAA	
COCCOc1ccc(-c2ccc(N)nc2C)cc1	96166495	IBKXELZVSZRZQQ-UHFFFAOYSA-N	258.321	2.664	0	50	CFAA	
O=C(NCCc1ccccc1Br)C(F)(F)F	140380401	QSRMSKQYDZYJCN-UHFFFAOYSA-N	296.086	2.670	0	50	CFAA	
CCO[C@@H](C)C(=O)N(C)CCCOc1ccccc1Cl	426584644	HALCUHICGXPUFV-LBPRGKRZSA-N	299.798	2.992	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CO)c1ccc(Cl)cc1	95080612	QUURCBFBLHSKLE-NSHDSACASA-N	271.744	2.898	0	50	CFAA	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1Cl	239338792	LGCSVOAULAEOKE-RBJBARPLSA-N	275.735	2.876	0	50	CFAA	
CCc1ccc([C@@H]2CCN(C(=O)Cc3cnn(C)c3)C2)cc1	293302511	IJPNGFJDCCTKSR-QGZVFWFLSA-N	297.402	2.541	0	50	CFAA	
COC(=O)NCCCCCN1[C@@H](C)CCC[C@H]1C	96027360	TYEXSNSCDAMGCR-BETUJISGSA-N	256.390	2.776	0	50	CFAA	
Cc1ccnc(N2CCC[C@H](c3nccn3C(C)C)C2)n1	95506586	DTQRHSVTRVWBEB-AWEZNQCLSA-N	285.395	2.946	0	50	CFAA	
CCc1ccc(CN(C)CCN2C[C@H]3CC[C@@H]2C3)nc1	252502432	UQGPLWLEHFRRKP-DOTOQJQBSA-N	273.424	2.560	0	50	CFAA	
O=C(NCCCOC1CCCC1)[C@H]1CC12CCC2	534640905	WXEMCUULPZIYAO-CYBMUJFWSA-N	251.370	2.642	0	50	CFAA	
Cc1ccc(-c2cc(CN[C@H]3CCCOC3)no2)cc1	534662169	KQOFYBBRTZTIIJ-AWEZNQCLSA-N	272.348	2.919	0	50	CFAA	
Cc1ccccc1CN(CCn1cccn1)C[C@@H]1CCCO1	299766936	DXMOXOPJPNBYDP-SFHVURJKSA-N	299.418	2.873	0	50	CFAA	
COc1cc(Cl)cc(C(=O)Nc2cn(C)nc2C)c1	815680722	YYAAHCJXANEAPG-UHFFFAOYSA-N	279.727	2.643	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2csc(C)n2)cn1	825191279	JAZHNFLDSKUDAS-VIFPVBQESA-N	261.350	2.646	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@H](Cc1ccc(F)cc1)C(=O)O	66055133	CVADAENURLNNQZ-NSHDSACASA-N	297.326	2.594	0	50	CFAA	in-vitro
Cc1cc(Oc2ccccc2)nc(-n2ccnc2)n1	1875333881	OSILGVBENSENBJ-UHFFFAOYSA-N	252.277	2.763	0	50	CFAA	
CCN(CC(C)C)c1nc(Cc2nc(C)no2)cs1	1875340307	VJYBHHPZFLLFJS-UHFFFAOYSA-N	280.397	2.908	0	50	CFAA	
C=CC(=O)N(Cc1ccoc1)C[C@@]1(C)CCO[C@H]1C1CC1	1875374447	QWTNVQYDLVAJIT-DLBZAZTESA-N	289.375	2.999	0	50	CFAA	
OC[C@H]1CCCN(CCCNc2nccc3ccccc23)C1	952968576	MKFUWIKLVIHJIS-HNNXBMFYSA-N	299.418	2.741	0	50	CFAA	
C[C@@H](CCO)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1	132149508	AWJSUPBVVLIYBW-ZETCQYMHSA-N	295.688	2.860	0	50	CFAA	
C=CC(=O)Nc1cccc([C@H](O)CC(F)(F)F)c1	1776003880	CCLLHZUSLDHNRH-SNVBAGLBSA-N	259.227	2.797	0	50	CFAA	
O=C([C@@H](CO)c1ccccc1)N(Cc1ccccc1)C1CC1	665881439	VWYDNMKGDWGEMD-SFHVURJKSA-N	295.382	2.954	0	50	CFAA	
CCc1ncc(C(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)s1	170646596	DMCZNCBRWOXURK-IINYFYTJSA-N	282.409	2.639	0	50	CFAA	
Cc1occc1[S@@](=O)CC(=O)N[C@@H](C)c1cccs1	189633643	UMNPLJIHSAFGMK-UGZDLDLSSA-N	297.401	2.635	0	50	CFAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@H]1CCCSC1	190433213	WLDZXILAKCYIFY-IHRRRGAJSA-N	295.452	2.608	0	50	CFAA	
O=C1Cc2cc(-c3cccc4c3OCCC4)cnc2N1	665186143	LDJDCTUWHPEBAJ-UHFFFAOYSA-N	266.300	2.568	0	50	CFAA	
Cc1ccc(CN2CCC(C(=O)O)CC2)cc1Cl	235869358	QGJHBYSUBQPRGI-UHFFFAOYSA-N	267.756	2.945	0	50	CFAA	
O=C(O)c1cnc2ccc(OC(F)(F)F)cc2c1O	12367364	GSUDZUNGTZIKPY-UHFFFAOYSA-N	273.166	2.537	0	50	CFAA	in-vitro
CC(C)CNC(=O)c1cc(F)ccc1Br	16159674	FDHFKYPOGPADGG-UHFFFAOYSA-N	274.133	2.974	0	50	CFAA	in-vitro
C[C@]1(CO)CCC[C@@H]1Nc1nnc(C(F)(F)F)s1	154903265	XHEOLPRAQKZSON-IMTBSYHQSA-N	281.303	2.520	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc2C1)c1onc2ncccc12	1775976947	CHEVWCXEGCWHPU-CYBMUJFWSA-N	293.326	2.510	0	50	CFAA	
CCCCNC(=O)c1coc(COc2ccccc2F)n1	12709917	OUFZNEANUPEWBS-UHFFFAOYSA-N	292.310	2.923	0	50	CFAA	
Fc1ccc(-c2nn3cnnc3s2)cc1Br	13682283	AIMBDLRRMLWFGA-UHFFFAOYSA-N	299.128	2.754	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccc(CC)cc2)CC1	16579877	DADOTNMFASHJFU-UHFFFAOYSA-N	274.408	2.853	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1	18189191	FRLGWGSXOODHAI-COLVAYQJSA-N	285.343	2.815	0	50	CFAA	
CC12CN3CC(C)(CN(C1)C3c1ccccc1F)C2	19325647	CXWHYJRLFZZMSH-UHFFFAOYSA-N	260.356	2.872	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)[C@@H](C)c2ccccc2)CC1	163508399	UMJWOYUBSDCJPF-ZDUSSCGKSA-N	289.375	2.592	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1ccccc1)OC2=O	351915	NIBQFWVPGSPXCG-CVEARBPZSA-N	274.316	2.714	0	50	CFAA	
Cc1ccc([C@H]2CNC[C@@H]2NC(=O)OC(C)(C)C)cc1	2585744	KDBWMCGWFKBCFT-KGLIPLIRSA-N	276.380	2.575	0	50	CFAA	in-vitro
CCCC(CCC)N[C@H]1CCO[C@@H]1c1nccn1C	328623250	BTMZWYDVPRZBNO-KBPBESRZSA-N	265.401	2.809	0	50	CFAA	
CCCCNC(=O)c1cccc(OC[C@@H]2CCCO2)c1	248269374	YXSDVNUVXTVFPA-HNNXBMFYSA-N	277.364	2.774	0	50	CFAA	
CCc1ccccc1C(=O)N[C@@H](CO)Cc1ccccc1	162009192	BHZGAVDRFQXDGU-MRXNPFEDSA-N	283.371	2.582	0	50	CFAA	
CCn1ncc(CN[C@H](C)c2cccc(N3CCCC3)c2)n1	838981173	WQFCFKCQTBSGJK-CQSZACIVSA-N	299.422	2.749	0	50	CFAA	
N[C@@H]1CCCN(C(=O)c2cc3ccccc3s2)CC1	72140308	XUFAVENNORUEPY-GFCCVEGCSA-N	274.389	2.855	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)C1CCC(F)(F)CC1	334596386	HESBMOZIEVMRBO-KOLCDFICSA-N	289.322	2.524	0	50	CFAA	
C[C@H](C(=O)N(C)C)N1CCC2(CCCCCC2)C1	370197465	MGVFVYFKLOHEIJ-CYBMUJFWSA-N	252.402	2.509	0	50	CFAA	
C[C@H](c1nnc2n1Cc1ccccc1CC2)N1CCCC1	2100540287	HMCYZNZVDBGWBJ-CYBMUJFWSA-N	282.391	2.582	0	50	CFAA	
Cc1nc(NC(=O)Cn2ccc3ccccc32)nc(C)c1C	2100545570	XMPPTWUKAJBOEN-UHFFFAOYSA-N	294.358	2.995	0	50	CFAA	
Cc1ccccc1N1CCN(c2ccncn2)[C@@H](C)C1	107678478	HZILPRUARGMCGK-AWEZNQCLSA-N	268.364	2.500	0	50	CFAA	
Cc1nnc(NC(=O)c2ccc3c(c2)CCC3)n1C1CC1	239591384	BBESQCXNTOAHNE-UHFFFAOYSA-N	282.347	2.662	0	50	CFAA	
c1ncc(-c2nc(-c3ccsc3)no2)c(N2CCCC2)n1	643919628	PKNTYRRKEIDAQL-UHFFFAOYSA-N	299.359	2.855	0	50	CFAA	
CC(C)c1nnsc1C(=O)Nc1nsc(C2CC2)n1	2325805789	YOPOJGMBAVUHJB-UHFFFAOYSA-N	295.393	2.643	0	50	CFAA	
CNC1(CNC(=O)c2cc3cc(C)c(Cl)cc3[nH]2)CC1	2325808188	CLCNCAIWPMEQDK-UHFFFAOYSA-N	291.782	2.612	0	50	CFAA	
CC[C@@H](C)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1	300234	QQDZRLNEBVHNOB-ZYHUDNBSSA-N	261.321	2.638	0	50	CFAA	
COc1ccc(-c2cn3c4ccccc4n(N)c3n2)cc1	444962	SMOUGKFQPBIJIW-UHFFFAOYSA-N	278.315	2.678	0	50	CFAA	
CC(=O)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1	2830632	YWPQYRPFMOTQFA-UHFFFAOYSA-N	293.319	2.829	0	50	CFAA	
O=C(/C=C/c1ccccc1)N/C(=C\c1ccco1)C(=O)O	4844635	YHZJRKXWFYFSAB-LSHJULRISA-N	283.283	2.535	0	50	CFAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccncc1	6697767	JYLZXOGQUBGPDG-UHFFFAOYSA-N	297.358	2.862	0	50	CFAA	
Cc1csc2c(NCc3nc(CO)cs3)ncnc12	225458058	GSMZZVPRRLOUBV-UHFFFAOYSA-N	292.389	2.561	0	50	CFAA	
Cc1ccc(CNC(=O)c2ccc3[nH]cnc3c2)cc1	8972182	YQHDTCWOJUFWOF-UHFFFAOYSA-N	265.316	2.801	0	50	CFAA	
COCCN1CCN([C@H](C)CCc2ccccc2)C[C@H]1C	247388755	WVOWAMIWMAHPIN-IAGOWNOFSA-N	290.451	2.660	0	50	CFAA	
C[C@@H](c1ccccn1)N1CCC[C@@H](Cc2nccn2C)C1	227388602	MPXZLJWNTZNHFV-GJZGRUSLSA-N	284.407	2.831	0	50	CFAA	
CSc1ccc(CC(=O)NC[C@@H]2CCCCO2)cc1	116634182	BQTNCHFDFPHAGN-ZDUSSCGKSA-N	279.405	2.636	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN[C@H](c2ccccc2F)C1	66054542	UKJBVZKYQVUUHE-ZDUSSCGKSA-N	280.343	2.707	0	50	CFAA	
COCc1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@@H](C)C[C@@H](C)C1	252486518	KOTGXINIQKHREC-DGAVXFQQSA-N	292.427	2.674	0	50	CFAA	
COC(=O)[C@@H](NC1CCSCC1)c1cccc(C)c1	65432087	CYWXANUFSJHAIH-AWEZNQCLSA-N	279.405	2.694	0	50	CFAA	
CCC(=O)Nc1cc(NC(=O)CN(CC)CC)ccc1C	66212157	YADDWHNLRAQQKK-UHFFFAOYSA-N	291.395	2.624	0	50	CFAA	
Cc1ccc2nc([C@@H](C(C)C)n3cnnc3)[nH]c2c1	67867715	KXDKPFGAXVFWPR-CYBMUJFWSA-N	255.325	2.708	0	50	CFAA	
CC(C)n1nccc1C(=O)NC[C@@H]1CCOc2ccccc21	120950373	CSFWMXKMLAAALY-ZDUSSCGKSA-N	299.374	2.760	0	50	CFAA	
O=C(O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1	1400104	NFGBWWPYUSWMFZ-UHFFFAOYSA-N	297.232	2.614	0	50	CFAA	
COCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	2861855	RIUKOJSCPINXMT-UHFFFAOYSA-N	284.290	2.671	0	50	CFAA	
Cc1[nH]nc(C(=O)N[C@H](c2ccccc2)[C@@H]2CCOC2)c1C	329171700	KSYOJCOZGLUOBK-GDBMZVCRSA-N	299.374	2.534	0	50	CFAA	
Fc1cccc2c1CCN2c1ncnc2[nH]ccc12	359242592	MZWLDJXAFRRBJN-UHFFFAOYSA-N	254.268	2.791	0	50	CFAA	
CN(Cc1ccc2ncccc2c1)C(=O)C1CCC1	216190963	ROWGGJPSTCKBQZ-UHFFFAOYSA-N	254.333	2.993	0	50	CFAA	
O[C@H](CNCc1ccccc1)COc1ccccc1Cl	32151743	UNZUVLQKBIFXJL-CQSZACIVSA-N	291.778	2.870	0	50	CFAA	
CC(=O)c1cc(CN(C)[C@@H](C)Cc2ccccn2)n(C)c1	215795539	IFLMCDBTWZCRNS-ZDUSSCGKSA-N	285.391	2.686	0	50	CFAA	
O=C(Cc1ccccc1F)N1CC[C@H](Cc2ccncc2)C1	373311602	SAUYPHGEYQFEMB-OAHLLOKOSA-N	298.361	2.854	0	50	CFAA	
CC1(C)[C@H]2CC[C@H](CCOCCN3CCOCC3)[C@H]1C2	504544543	FPLHEALBGYMFJM-OWCLPIDISA-N	281.440	2.798	0	50	CFAA	
CCCCc1cn(C[C@@H]2CCCN(C(=O)C(C)C)C2)nn1	48200464	RMFGIJINOGLGCP-CQSZACIVSA-N	292.427	2.515	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)C1	83428609	QHSHITNSETWPKW-UHFFFAOYSA-N	283.368	2.888	0	50	CFAA	
COC1=CC23C=C(OC)C=CC2(C=CC(=O)C3)C=C1	45071730	ZHUULXDRQMUZQB-UHFFFAOYSA-N	256.301	2.688	0	50	CFAA	
CCn1nc(-c2cc3ccccc3n2C)nc1N(C)C	426433953	DJDMQBZANJZNIF-UHFFFAOYSA-N	269.352	2.523	0	50	CFAA	
O=C(C[C@@H]1CCOC1)N1CC=C(c2ccc(F)cc2)CC1	336468538	PMIBHHVSMVWLJO-ZDUSSCGKSA-N	289.350	2.868	0	50	CFAA	
C[C@H]1CCCC[C@@H]1OCCNC(=O)c1ccc(O)cc1F	181141088	WOLLZQGRJCTITR-NHYWBVRUSA-N	295.354	2.856	0	50	CFAA	
CO[C@@H]1CC[C@@H]2OCCN(Cc3c(F)cccc3F)[C@H]2C1	247256098	XKSINYBMTSAHGQ-RLCCDNCMSA-N	297.345	2.733	0	50	CFAA	
CCN(CC)CC1(NC(=O)c2c(C)cccc2OC)CC1	534574463	JIJQIDWOZWLCDU-UHFFFAOYSA-N	290.407	2.608	0	50	CFAA	
O=C(O)CCCCc1cccc(-c2cncnc2)c1	534580384	NUXHIQHDLZKEGL-UHFFFAOYSA-N	256.305	2.941	0	50	CFAA	
C[C@H](COc1ccccc1)NCC1(Cn2cccn2)CC1	534590063	BQXLOGHQBOAHTJ-OAHLLOKOSA-N	285.391	2.720	0	50	CFAA	
CCc1noc(CN(C)C(=O)CCCc2cccs2)n1	584887307	LLFJIWQZIIYNLE-UHFFFAOYSA-N	293.392	2.675	0	50	CFAA	
Cc1c(C(=O)NC2(c3ccccc3)CC2)ccn1C	584891482	WTAQPSRIGCCXSU-UHFFFAOYSA-N	254.333	2.753	0	50	CFAA	
Cc1cc(C)cc(C(=O)NCc2nc3c([nH]2)CCCC3)c1	952993565	PAGPWFJDAHBXKF-UHFFFAOYSA-N	283.375	2.835	0	50	CFAA	
CC(C)n1cc(CNc2cnc(Cl)cn2)cn1	1875273080	JBSZOEUVXFVKOK-UHFFFAOYSA-N	251.721	2.520	0	50	CFAA	
CCOC(=O)c1noc(-c2ccc(Br)cc2)n1	43179021	OHBACUKJDQPIHR-UHFFFAOYSA-N	297.108	2.676	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@]2(N)CCCCC[C@@H]12	1535645000	NPISOLQCJUHVDB-BXUZGUMPSA-N	254.374	2.657	0	50	CFAA	
COC(=O)CCC(=O)N[C@@H]1CC[C@H](c2ccc(F)cc2)C1	279970166	NGWNVCKLBDFIRR-GXTWGEPZSA-N	293.338	2.531	0	50	CFAA	
Cc1nc([C@H](C)OC(=O)CCSc2ccccc2)n[nH]1	585087242	XJACXXCXZPYAHC-JTQLQIEISA-N	291.376	2.900	0	50	CFAA	
CN(CCCOc1ccccc1Cl)C(=O)c1cn[nH]c1	1506407083	IGTSFAOWAFZXRT-UHFFFAOYSA-N	293.754	2.604	0	50	CFAA	
CCCC[C@@H]1CN(C(=O)c2ccc[nH]2)C[C@H](C2CC2)O1	1529174513	XCMSOYACZJMTBN-UKRRQHHQSA-N	276.380	2.825	0	50	CFAA	
COc1cc(OC)c(/C=C/C(=O)O)cc1Br	5061415	BWWHSNRSZPESIE-ONEGZZNKSA-N	287.109	2.564	0	50	CFAA	
C[C@H](NC(=O)c1c(Cl)cnn1C)c1ccccc1	6729524	ZKJNUCUSXIKVAK-VIFPVBQESA-N	263.728	2.565	0	50	CFAA	
O[C@@](c1cccnc1)(c1cccs1)C(F)(F)F	146713883	SFZJTMRVZHGJLK-JTQLQIEISA-N	259.252	2.941	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccccc1	14291428	BDUXVODRXPDYGK-UHFFFAOYSA-N	295.791	2.960	0	50	CFAA	
Cc1ccsc1C(=O)N(C)C[C@H]1CCc2nccn2C1	328630697	QEWGIJZTHAZXCK-GFCCVEGCSA-N	289.404	2.588	0	50	CFAA	
Cc1cc(C(=O)N2CC3(CCC3)[C@@H]2C2CC2)nn1C(F)F	334754648	DFQZPXUXVJGFQJ-LBPRGKRZSA-N	295.333	2.991	0	50	CFAA	
COc1ccc2cc(CN3C[C@H]4CCN[C@H]4C3)ccc2c1	247953995	NLEFNVLFFCGJIG-AEFFLSMTSA-N	282.387	2.642	0	50	CFAA	
Cc1cnc(N[C@@H]2CC[C@H](C(F)(F)F)N(C)C2)nc1C	583616835	WNZHYTVYYKYYPJ-GHMZBOCLSA-N	288.317	2.530	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@H]2CCO[C@H]2C(C)C)cn1	162047142	PCMLPNOTEHPCHD-OCCSQVGLSA-N	277.368	2.573	0	50	CFAA	
CC(C)[C@H](C(=O)O)C(=O)Nc1ccc(F)cc1NC1CC1	911332060	INPUWUYHUHOGCW-ZDUSSCGKSA-N	294.326	2.695	0	50	CFAA	
Cc1ccc(N(C)C)cc1-c1cnc2c(c1)CC(=O)N2	854191770	UEQXLKWPBURGSD-UHFFFAOYSA-N	267.332	2.618	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1Cl	317357	PDVDEKAPVFUIDZ-NSHDSACASA-N	253.729	2.557	0	50	CFAA	
COCC1(CNC2CSCCSC2)CCCC1	534675404	KOQILJCCSXEMDS-UHFFFAOYSA-N	275.483	2.631	0	50	CFAA	
C[C@@H](CCNC(=O)CCc1cn[nH]c1)c1ccccc1	629955051	PFPDEAAPGRFLOA-ZDUSSCGKSA-N	271.364	2.652	0	50	CFAA	
Cc1nnsc1C(=O)N[C@H]1CC12CCC(F)(F)CC2	2325751327	USZGYOOFGNORRC-QMMMGPOBSA-N	287.335	2.544	0	50	CFAA	
COc1ccc([C@H](C)CNC[C@H]2CCC[C@H]2O)cc1	245343895	WHZXLODWUHMEOH-XNRPHZJLSA-N	263.381	2.549	0	50	CFAA	
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12	867	RYWSYCQQUDFMAU-UHFFFAOYSA-N	258.273	2.999	0	50	CFAA	endogenous,world
CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1	30947	KKPWTOBMNDDGFL-GFCCVEGCSA-N	295.766	2.755	0	50	CFAA	
CCOC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2	134988	JMTDUNDCFKPJFA-ZETCQYMHSA-N	282.365	2.540	0	50	CFAA	
COC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1	452670	CBXXSNWJRGQCHK-UHFFFAOYSA-N	296.537	2.782	0	50	CFAA	
COc1cc(-c2ccccc2N(C)C)c(=N)[nH]c1C	2356163282	WKLBZTADNGMWDI-UHFFFAOYSA-N	257.337	2.544	0	50	CFAA	
O=C(O)Cc1csc(NC(=O)c2ccc(Cl)cc2)n1	4641433	DDKSZHVERDDFMO-UHFFFAOYSA-N	296.735	2.676	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)Nc1ccccc1Cl	6698261	GUQPYOQCWFIZQG-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccccc2C)cc1	6727032	KTLQWIXFRFSPHF-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
CCS[C@H]1CC[C@@H](NCc2cccc(OC)n2)C1	225386144	CYOQBFYJJCAQPS-YPMHNXCESA-N	266.410	2.854	0	50	CFAA	
O=c1[nH]cnc2c1sc(=S)n2Cc1ccccc1	8781040	OZJBCQHELWFJJF-UHFFFAOYSA-N	275.358	2.564	0	50	CFAA	
c1ccc([C@@H]2OCC[C@@H]2CNc2ncnc3oncc23)cc1	225504234	OTGYOIQERIQVGI-OCCSQVGLSA-N	296.330	2.808	0	50	CFAA	
CCc1cccc(CN2CCN(C[C@H](C)O)[C@H](CC)C2)c1	346223687	LMTAVYPMAJFRNY-MAUKXSAKSA-N	290.451	2.526	0	50	CFAA	
O=C(C1CC1)N1CCC[C@H](n2cnc3ccccc32)C1	365120526	LJLMKMVVWPPBAK-ZDUSSCGKSA-N	269.348	2.610	0	50	CFAA	
C1CCc2[nH]c([C@H]3CCCN3CC3CCOCC3)nc2C1	328627605	GICHHXFNHOXUFO-MRXNPFEDSA-N	289.423	2.852	0	50	CFAA	
COc1ccccc1[C@@]1(C)C[C@H]1Nc1ncnc2[nH]cnc12	361083782	QQJWGJTYHSCWSE-MLGOLLRUSA-N	295.346	2.504	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccc(OC)c(C)c2)cc1	72437749	WIQGLTMRAIOCPJ-UHFFFAOYSA-N	299.370	2.871	0	50	CFAA	
O=C(Nc1ccc(F)cc1)[C@H]1Cc2cc(F)ccc2O1	126743478	HNSZQLQHJRPZBR-CQSZACIVSA-N	275.254	2.907	0	50	CFAA	
O=C(c1cc(F)ccc1F)N1CCC(c2cn[nH]c2)CC1	377711865	CPOXALQTMSYROK-UHFFFAOYSA-N	291.301	2.708	0	50	CFAA	
CCCc1noc(-c2cn(Cc3ccccc3C)nn2)n1	72161568	JJGHYOMHZODVPA-UHFFFAOYSA-N	283.335	2.637	0	50	CFAA	
C[C@@H](CC(=O)NC[C@H](C)CC(=O)O)c1ccccc1F	262122256	GQRXSOUTUPHLQX-MNOVXSKESA-N	281.327	2.546	0	50	CFAA	
CCCc1ncc(CN=c2[nH]c3ccc(F)cc3n2C)o1	450853567	FEJDQBHRRMZYQR-UHFFFAOYSA-N	288.326	2.687	0	50	CFAA	
C[C@H](CNC(=O)CCc1ccc2ccccc2c1)C(=O)O	262546603	STHCEMHDCBVPOV-GFCCVEGCSA-N	285.343	2.609	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1	82046515	XMKZXGSZQPUXKJ-UHFFFAOYSA-N	291.273	2.722	0	50	CFAA	
CCOC(=O)c1noc(-c2cccc(Cl)c2)n1	43179013	ONCZLBBDZXXFEE-UHFFFAOYSA-N	252.657	2.567	0	50	CFAA	
CC(C)n1cnnc1CN(C)C(=O)c1ccc2cc[nH]c2c1	82134447	VTCVVHGSLNCXBM-UHFFFAOYSA-N	297.362	2.613	0	50	CFAA	
CC(C)(C)C[C@H](NC(=O)c1ccno1)c1cccnc1	223842654	XJFXSFUSDHSDKG-LBPRGKRZSA-N	273.336	2.977	0	50	CFAA	
CCN(Cc1nccs1)[C@H]1CCOC(C)(C)C1	97642629	FMBNKPFSAPLCOD-NSHDSACASA-N	254.399	2.923	0	50	CFAA	
CSc1ccc(-n2ncnc2Cn2ccnc2C)cc1	95352424	MKKPWUMCXQPBAS-UHFFFAOYSA-N	285.376	2.542	0	50	CFAA	
CCCCn1ccnc1[C@@H]1CCCN(CCOC)C1	95384971	NMEIPKZVWCUFHN-CQSZACIVSA-N	265.401	2.509	0	50	CFAA	
COc1cc2c(cc1-c1nc([C@H]3CCOC3)no1)CCC2	96141217	IEFLUVBCLPFBSG-LBPRGKRZSA-N	286.331	2.738	0	50	CFAA	
O=C(NCc1nc2cc(F)ccc2[nH]1)[C@@H]1CC=CCC1	98016037	RAAFYVFALKKRLQ-SNVBAGLBSA-N	273.311	2.675	0	50	CFAA	
CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C	96153081	MBUSLQLNKVQFDH-UHFFFAOYSA-N	290.396	2.557	0	50	CFAA	
CC(C)(c1nnc([C@@H]2CCOC2)o1)c1cccs1	299741488	FGFJONQUEKUJMZ-SECBINFHSA-N	264.350	2.961	0	50	CFAA	
CCc1nnc(CNC(=O)c2cccc3cccnc23)s1	355646567	CDYWACFUHPSHDI-UHFFFAOYSA-N	298.371	2.579	0	50	CFAA	
Oc1nnc(Cl)cc1SCc1cncs1	2325824674	MBPGIOMJNPLZDY-UHFFFAOYSA-N	259.743	2.584	0	50	CFAA	
Cc1cccc(-c2nc(CC(C)C)nn2CC(C)(C)O)n1	821477583	JTPXAPHKUOKSIJ-UHFFFAOYSA-N	288.395	2.618	0	50	CFAA	
Cc1ccc(CCNC(=O)N(C)CC2(C)COC2)c(C)c1	584897129	CCDMPZFWTWOKFU-UHFFFAOYSA-N	290.407	2.524	0	50	CFAA	
C[C@@H](O)C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(O)c1	1448904750	ZIVBXTVEELJFDB-PWSUYJOCSA-N	297.782	2.811	0	50	CFAA	
COc1ccc(CC(=N)NO[C@@H](C)c2ccccn2)cc1	952878405	DKTJSOQPIFGXBG-LBPRGKRZSA-N	285.347	2.892	0	50	CFAA	
CCOc1ccc(NC(=O)Cc2ncc(C)o2)cc1	1875271297	YUZXEQZHCBDMSD-UHFFFAOYSA-N	260.293	2.563	0	50	CFAA	
C1CCN(c2noc([C@H]3CC4(CCCC4)CO3)n2)C1	1875404709	RFNQXPGYIAUXAN-LLVKDONJSA-N	263.341	2.692	0	50	CFAA	
Cc1ccc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)o1	1775999378	KVKJZERUKLPJLN-UHFFFAOYSA-N	273.214	2.593	0	50	CFAA	
CC(C)c1nc(CN2CCO[C@H]3CCCC[C@@H]32)co1	1565511894	NNZSIQRRBUMVKG-KBPBESRZSA-N	264.369	2.941	0	50	CFAA	
COC(=O)c1cc(Cl)c2ccc(OC)cc2n1	38537278	OTOZREHULJJZJV-UHFFFAOYSA-N	251.669	2.683	0	50	CFAA	in-vitro
COc1ccc(CN2CC[C@H](Oc3ccccn3)C2)cc1	271195376	STWASBUIYUWTJO-INIZCTEOSA-N	284.359	2.744	0	50	CFAA	
CCCc1csc(NC(=O)N2CCC[C@@H]2C(C)(C)O)n1	305794180	FBENVEUFFPVTSA-LLVKDONJSA-N	297.424	2.863	0	50	CFAA	
CC(C)Cc1ccc(CC(=O)N2CC[C@H](N)C[C@H]2C)cc1	408519128	AUEVANPMWBAIHY-PBHICJAKSA-N	288.435	2.766	0	50	CFAA	
c1ccc(CCN2CCO[C@]3(CCc4ccccc43)C2)nc1	170052745	SDVBMTWDSIFQKD-LJQANCHMSA-N	294.398	2.798	0	50	CFAA	
CC(C)c1cc(-c2nc(-c3cscn3)no2)no1	278708013	NWJJNPUAAGRBNQ-UHFFFAOYSA-N	262.294	2.972	0	50	CFAA	
Cc1ccc(-c2cc(NC(=O)c3cc(C4CC4)[nH]n3)[nH]n2)o1	278905864	RTBQLEZVAVRTRP-UHFFFAOYSA-N	297.318	2.831	0	50	CFAA	
Cc1[nH]ccc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	189049640	GMUHTBRINJQGKT-YPMHNXCESA-N	264.369	2.504	0	50	CFAA	
Cn1cnc(/C=C/c2nc3ccc(C(=O)O)cc3s2)c1	669819087	ZHIJNWZVKZZVCC-HWKANZROSA-N	285.328	2.898	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1CCC[C@@H]2C[C@@H]21	672628442	ZXNUQOFEAKRULM-ZBFHGGJFSA-N	296.374	2.948	0	50	CFAA	
Cn1c(O)nc2ccc(-c3cccc4[nH]ncc34)cc21	644614086	YOKZBSAZRQLRKW-UHFFFAOYSA-N	264.288	2.822	0	50	CFAA	
CC1=C(C)C[C@@H]([C@@H](C)NCC2(O)CCOCC2)CC1	585117727	VBAWKTMQLHFMAY-CABCVRRESA-N	267.413	2.643	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1CCCc2nc[nH]c21	585122601	FTTDYWYVPWLTSK-ZJQBRPOHSA-N	273.380	2.730	0	50	CFAA	
CC[C@@]1(O)CCCN(c2nnc(C)c3ccccc23)C1	710632553	VJTPXEHNLZTMRM-MRXNPFEDSA-N	271.364	2.680	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc2-n2ccnc21)N1CCCC1	664494553	ZOVYDDBXOMEGDW-CQSZACIVSA-N	296.374	2.665	0	50	CFAA	
CCOC(=O)c1sc(C=Cc2nccn2C)nc1C	1857529548	IAIGUQDQXWKVFY-UHFFFAOYSA-N	277.349	2.532	0	50	CFAA	
Cc1cc(CC(=O)Nc2nc3c(F)cccc3s2)on1	1529120867	QGCQDFMHPSLXKH-UHFFFAOYSA-N	291.307	2.913	0	50	CFAA	
CNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21	247135	WFUUIWOZBATLTO-YBEGLDIGSA-N	280.371	2.851	0	50	CFAA	
CSC[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2F)C1	1875266854	IMKBFNCHAIMRDA-ZWNOBZJWSA-N	283.368	2.636	0	50	CFAA	
O=C(O)CNc1c(-c2ccsc2)nc2ccccn12	1908500306	TZAQSCZQGYWRDP-UHFFFAOYSA-N	273.317	2.559	0	50	CFAA	
CSCCCn1cnc2ccc(Cl)cc2c1=O	266291313	LVBCJNOMQMJIKO-UHFFFAOYSA-N	268.769	2.803	0	50	CFAA	
CCNC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C	5483652	KPZJXICKSPGTTG-UHFFFAOYSA-N	288.351	2.677	0	50	CFAA	
Cn1c(S)nnc1COc1ccc(Cl)cc1Cl	5603440	FRYCNHDBALZXSY-UHFFFAOYSA-N	290.175	2.990	0	50	CFAA	
CC(C)c1cc(C(=O)NC2CCN(C)CC2)cs1	12382875	RFJHUVKHCVGZFJ-UHFFFAOYSA-N	266.410	2.696	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)COc2ccc(C)cc2)c1	13331708	ORHGVMRPHSQICE-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
FC1(F)CCN(c2cnccc2Br)C1	169725552	DNVYMRKFSWJHAT-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
CC[C@@H]1C[C@H](n2ccnc2-c2ccc(N(C)C)nc2)CCN1	1857710161	KAPBLJBIBDWSRW-HUUCEWRRSA-N	299.422	2.714	0	50	CFAA	
C[C@@]12CN(c3ncnc(N)c3Cl)C[C@@H]1[C@@H]1CC[C@H]2C1	333739881	VPTPPLKWUTYOMD-PUXPGTEJSA-N	278.787	2.585	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2ccccc2)cc1	136342	GPQCAISAMTWGKJ-UHFFFAOYSA-N	255.273	2.726	0	50	CFAA	in-vitro
Ic1nc2ccccc2s1	348881	WTKCRPLRJZZCMJ-UHFFFAOYSA-N	261.087	2.901	0	50	CFAA	in-vitro
CCOC(=O)c1cnc2c(F)c(F)c(F)cc2c1O	403393	ONQDAESGZUODFI-UHFFFAOYSA-N	271.194	2.534	0	50	CFAA	in-vitro
C[C@H]1CCCN(CCCOc2ccccc2C=O)C1	4840956	NFZNCLYYQZNOCZ-AWEZNQCLSA-N	261.365	3.000	0	50	CFAA	in-vitro
Oc1ccc2c(c1)[C@@H](NC[C@@H]1CCC[C@H]1O)CCC2	331996236	VPVYCFBTZXYUFL-VBNZEHGJSA-N	261.365	2.520	0	50	CFAA	
Oc1cccc2c1C[C@H](NCc1ccncc1Cl)C2	336121969	JZFZMQOHDZMQQZ-GFCCVEGCSA-N	274.751	2.698	0	50	CFAA	
CCN(CC)C(=O)c1ccc(Br)c(OC)c1	12471595	NWNLRFDXNWIDEK-UHFFFAOYSA-N	286.169	2.940	0	50	CFAA	in-vitro
Cc1ccnc(CN2Cc3ccc(O)cc3C3(CC3)C2)n1	361571820	ANYBNWXPRDAAPY-UHFFFAOYSA-N	281.359	2.538	0	50	CFAA	
CC(C)(C)[C@H](C(=O)O)C(=O)Nc1ccc2c(n1)CCCC2	902667236	BRLZXCFJXKZPFC-ZDUSSCGKSA-N	290.363	2.646	0	50	CFAA	
COc1cccn2ncc(C(=O)NC3(C4CCC4)CCC3)c12	822462310	GUOXCYMWZMIKLX-UHFFFAOYSA-N	299.374	2.796	0	50	CFAA	
Cc1cc(=NC(=O)N[C@H](c2ccncc2)C2CC2)c(C)c[nH]1	930626610	NPMRIPIZIWXDJY-INIZCTEOSA-N	296.374	2.788	0	50	CFAA	
Fc1ccccc1CN1CCC[C@@H](NCC2CC2)C1	32498388	FULPGXYCFNVAGN-OAHLLOKOSA-N	262.372	2.790	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)CN(c2cc(C(F)(F)F)ccn2)C1	263278104	WYSSNAYKWPQJHA-BDAKNGLRSA-N	288.269	2.647	0	50	CFAA	
Cc1cnc(NCCCN(C)c2ccccc2)nc1	63048502	LMALOXGSIXNMNI-UHFFFAOYSA-N	256.353	2.723	0	50	CFAA	
O=C(O)Cn1cc(C(=O)c2ccccc2)c2ccccc21	818457	ABRIIGBCLCUGJQ-UHFFFAOYSA-N	279.295	2.957	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CN1C[C@@H](CC(=O)O)C(C)(C)C1	2325788333	YYVLUXWTPILCMJ-GFCCVEGCSA-N	293.411	2.640	0	50	CFAA	
CC(=O)Nc1cccc(-c2cnc3n[nH]cc3c2)c1	2325826955	QSYPDVXSMCOVTI-UHFFFAOYSA-N	252.277	2.583	0	50	CFAA	
COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1	123967	UOXKDNFOZSSXEB-HNNXBMFYSA-N	298.342	2.592	0	50	CFAA	
Cc1n[nH]c(Nc2cccc(Cl)c2Cl)nc1=O	150641	OJYVKASOXZFLAZ-UHFFFAOYSA-N	271.107	2.524	0	50	CFAA	
COc1cccc(Cn2c(S)nc3ccccc3c2=O)c1	314573	OJRQEJNHPDXYOU-UHFFFAOYSA-N	298.367	2.742	0	50	CFAA	
COc1cc(NS(=O)(=O)c2ccccc2)ccc1C	393735	GGZYSBYGWRUFBM-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
CCCc1cc(C(N)=O)c(NC(=O)c2ccoc2C)s1	1053360	CKJLLUXMXMSKGF-UHFFFAOYSA-N	292.360	2.953	0	50	CFAA	
CN1CCC[C@@]2(CCCN2Cc2cccc(F)c2F)C1=O	2356144175	LVAFFROHFJSWFJ-MRXNPFEDSA-N	294.345	2.552	0	50	CFAA	
Cc1ccc(C[S@@](=O)c2nc(Cl)ns2)cc1	4290526	KXQKHMPTGGKSMG-INIZCTEOSA-N	272.782	2.808	0	50	CFAA	
Cc1ccc(NC(=O)C(=S)NCc2ccco2)c(C)c1	4808916	YQEBIRYWJSFUGY-UHFFFAOYSA-N	288.372	2.952	0	50	CFAA	
COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1	4840657	HONUJYROXVLGPJ-UHFFFAOYSA-N	296.370	2.692	0	50	CFAA	
CCc1nnc(SCC(=O)Nc2ccc(F)cc2)o1	6225966	QAEUKTMTLKSPED-UHFFFAOYSA-N	281.312	2.502	0	50	CFAA	
O=C(NCc1ccncc1)Nc1ccc(F)cc1F	6715682	HIQKAXSLZPAWAS-UHFFFAOYSA-N	263.247	2.682	0	50	CFAA	
O=C(O)c1cccc(OCCOc2ccccc2)c1	6743468	CFHDMBNOZUXRQR-UHFFFAOYSA-N	258.273	2.843	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C)n2)c1	8714950	JPRIGFRFIOJZJG-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
C[C@H]1C[C@H]1c1nc(-c2nnc(-c3ccccc3)o2)no1	225557463	YFSNLQRFAHMADL-WCBMZHEXSA-N	268.276	2.910	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)NC[C@@H]3CCCN(C)C3)c(C)c2c1	67472755	OOZNGGDRTZEAMH-AWEZNQCLSA-N	299.418	2.856	0	50	CFAA	
C[C@@H](c1ccccn1)N(C)Cc1ccc2nonc2c1	65509109	LXORQAOOIVKMME-NSHDSACASA-N	268.320	2.811	0	50	CFAA	
Cc1nc(Br)sc1Br	22007388	PVJMZIKWTNQXKO-UHFFFAOYSA-N	256.950	2.977	0	50	CFAA	
COc1ccc(C(N)=O)cc1-c1ccc(-n2cccn2)cc1	67688770	YEAYJMVJZRPBIM-UHFFFAOYSA-N	293.326	2.647	0	50	CFAA	
CC[C@H](NS(=O)(=O)CC1CCCC1)c1nccs1	178346248	LQKSLZUSTNLLGJ-NSHDSACASA-N	288.438	2.704	0	50	CFAA	
NC(=O)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1	10219906	RPWBVTKJNRXEII-UHFFFAOYSA-N	298.386	2.940	0	50	CFAA	
Cc1ccc(CN(C2CC2)[C@@H]2CCCNC2)s1	67834167	UPGFEIXZQFXLMG-CYBMUJFWSA-N	250.411	2.773	0	50	CFAA	
NC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F	88144	ISZYCEXDHGPJKJ-UHFFFAOYSA-N	257.133	2.823	0	50	CFAA	
C[C@@H](C[S@](=O)Cc1noc(C2CC2)n1)c1ccccc1	359407058	IQAQCSUMFLZXQA-YBTHPKLGSA-N	290.388	2.999	0	50	CFAA	
Fc1ccccc1[C@@H]1CCN1Cc1cnc2[nH]ccnc1-2	365600553	PRHAOYQIXVUWOB-AWEZNQCLSA-N	282.322	2.996	0	50	CFAA	
C[C@@H](NC(=O)c1cnn2c1CCCC2)C1=CCCCC1	72130952	NWZHXRUEBFZWHK-GFCCVEGCSA-N	273.380	2.838	0	50	CFAA	
C[C@H](CCn1cccn1)NC[C@H]1CCN(C)c2ccccc21	159272254	NOMGQUVCSAJTAJ-HZPDHXFCSA-N	298.434	2.875	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)Cc1csc(C)n1	77393677	RVLYQQFQOUYPRH-AWEZNQCLSA-N	296.436	2.802	0	50	CFAA	
C[C@@H](CN1CC2(CCN(C)CC2)OC1=O)c1ccccc1	72479446	HQUUFBWPUDNFQA-AWEZNQCLSA-N	288.391	2.707	0	50	CFAA	
Cc1cc(C)c2cc(CN3CC[C@](F)(CO)C3)[nH]c2c1	339000547	JMWLNPWRUSLUMD-MRXNPFEDSA-N	276.355	2.691	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1F	263148358	PDZXCNMTUWMJLC-KWBADKCTSA-N	289.306	2.604	0	50	CFAA	
O=C(N[C@H]1CCCCC12CCCC2)c1cc2n(n1)CCO2	291453555	LJQZVJJQCMJDJY-ZDUSSCGKSA-N	289.379	2.508	0	50	CFAA	
COc1cc(NC(=O)c2ccccn2)ccc1Cl	43122151	ARYUXFNGXHNNDM-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	in-vitro
Cc1ccncc1CC(=O)N1Cc2ccccc2O[C@H](C)C1	615204763	KGOKSHRTHHXBDC-CQSZACIVSA-N	296.370	2.742	0	50	CFAA	
COc1cc(OC)nc(-c2cccc([C@@H](C)OC)c2)n1	426690307	NYRJRYGRNHYCLX-SNVBAGLBSA-N	274.320	2.868	0	50	CFAA	
CN(Cc1noc2c1CCCC2)Cc1cccc2nonc12	97295088	JVMZDOIFVDOJRD-UHFFFAOYSA-N	298.346	2.722	0	50	CFAA	
COc1ccc(-c2csc(C(N)=O)c2)c(OC)c1OC	96133096	FRQSXJWBDRRMCK-UHFFFAOYSA-N	293.344	2.540	0	50	CFAA	
CNC(=O)c1ccc(-c2ccccc2N(C)C)s1	426668241	FLAPZVAPLKFCQR-UHFFFAOYSA-N	260.362	2.841	0	50	CFAA	
c1ccc(COC2CCN(Cc3csnn3)CC2)cc1	179801175	WLUKNVOTVVEXNT-UHFFFAOYSA-N	289.404	2.719	0	50	CFAA	
CCn1nc(CC(C)C)cc1-c1nc([C@H]2CCOC2)no1	96133814	UKWUUZAUMUERMM-NSHDSACASA-N	290.367	2.655	0	50	CFAA	
C[C@@H](c1ccncn1)N(C)Cc1noc(C2CCCC2)n1	244734992	NRCGCECEFACNCY-NSHDSACASA-N	287.367	2.710	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C1CCCCCC1	247705610	DNXBYEDFFRXKLK-CDGCEXEKSA-N	259.349	2.516	0	50	CFAA	
CN(CCC[C@H]1CCCO1)Cc1nccn1C1CC1	244796177	RUKFIKZYGHMPIN-AWEZNQCLSA-N	263.385	2.609	0	50	CFAA	
C[C@@H]1[C@H](O)CCCN1C(=O)Nc1ccsc1Cl	297854596	OYSAZHUHQXOSGH-VXNVDRBHSA-N	274.773	2.779	0	50	CFAA	
CC(C)(C)c1cc(=NC(=O)c2cccn2C2CC2)[nH]o1	1940193572	BPQYILOSDNNADD-UHFFFAOYSA-N	273.336	2.783	0	50	CFAA	
O=C(CN1CCCCCC1)N1CCC(C(F)(F)F)CC1	827908330	GQLGGGBTVUKYHG-UHFFFAOYSA-N	292.345	2.663	0	50	CFAA	
Cc1ccc(C(=O)N2CCOc3ccccc3C2)c(C)n1	584892902	AGDJXLRCECDCCR-UHFFFAOYSA-N	282.343	2.733	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCOC3(CCC3)C2)c2n[nH]cc2c1	269034368	ITJJQIFBBQPHAX-ZDUSSCGKSA-N	299.374	2.703	0	50	CFAA	
CCCN(Cc1nc(COC)no1)Cc1ccccc1F	679125839	RNOIGFRQMRIYDV-UHFFFAOYSA-N	293.342	2.767	0	50	CFAA	
CC(C)(C)c1cc(CNCc2ccc3nc(O)[nH]c3c2)[nH]n1	952965463	QQOPZMHWUKNVIX-UHFFFAOYSA-N	299.378	2.579	0	50	CFAA	
C[C@H](O)CCn1cc(-c2ccc(Cl)cc2F)nn1	881315261	AGIHUBMUWCHSAJ-QMMMGPOBSA-N	269.707	2.509	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN[C@@H](C)CC2CC2)c(C)c1	19758105	AKBFESUUCTTYRR-GOEBONIOSA-N	277.408	2.821	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(F)(c2cccc(C(=O)O)c2)C1	1535641393	APRLCZKGKLEJIY-UHFFFAOYSA-N	295.310	2.800	0	50	CFAA	
Fc1cccc2ncnc(N3CCC[C@H](c4ccn[nH]4)C3)c12	169984541	MOEVQHXNWLUECB-NSHDSACASA-N	297.337	2.876	0	50	CFAA	
C[C@@H](O)[C@](C)(CNC(=O)c1ccoc1)Cc1ccccc1	170611693	WJOQUCYCMXWCQT-DYVFJYSZSA-N	287.359	2.639	0	50	CFAA	
Cc1csc2nc(Cc3cccc(O)c3)[nH]c(=O)c12	191608961	PIZPLZJEEREKIC-UHFFFAOYSA-N	272.329	2.589	0	50	CFAA	
CC[C@H](C)n1nc(C)cc1NC(=O)Cc1c(C)noc1C	1506431795	ZNKKBYJAIMBIBX-JTQLQIEISA-N	290.367	2.949	0	50	CFAA	
CC1CCN(C(=O)NC(C(F)(F)F)C(F)(F)F)CC1	528891	CZGOLAJMRRAIIT-UHFFFAOYSA-N	292.223	2.921	0	50	CFAA	
Cc1[nH]ccc1C(=O)N(C)[C@@H]1C[C@@H]2C[C@H](N(C)C)C[C@@H]2C1	1704280502	KSYQQIKCGMWGPF-NMWPEEMBSA-N	289.423	2.514	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)c1cccc(N(C)C)c1)C2	1775983353	WDAVNPYLKBBBFW-XJKSGUPXSA-N	258.365	2.625	0	50	CFAA	
c1cncc(Cc2nnc3n2-c2ccccc2SC3)c1	1772813801	UZULOIBIIACOCN-UHFFFAOYSA-N	280.356	2.859	0	50	CFAA	
CC(C)N1C[C@@H](CN(C)CCc2ccccc2)CCC1=O	1772807670	QXNJIKXFPKGBJO-QGZVFWFLSA-N	288.435	2.808	0	50	CFAA	
O=C(O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1	5234688	WNYVZBLBZWILFE-UHFFFAOYSA-N	296.278	2.923	0	50	CFAA	biogenic
CC[C@](C)(Oc1nn(Cc2ccccc2)cc1C)C(=O)O	5337226	RNRAOKXVTFQDQD-INIZCTEOSA-N	288.347	2.872	0	50	CFAA	
Clc1ccccc1OCCCCN1CCOCC1	19607636	DAPUFHFSUBJAEX-UHFFFAOYSA-N	269.772	2.831	0	50	CFAA	
Cc1cccc(C)c1-c1nccn1[C@@H]1CCN(C)C1=O	1857680045	FTEGIMPMPCCOGP-CYBMUJFWSA-N	269.348	2.570	0	50	CFAA	
CN(C)CCCn1ccnc1-c1ccc2c(ccn2C)c1	1857723246	ZIRHVWJSCILBRV-UHFFFAOYSA-N	282.391	2.994	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)cc1	225529992	OSURQZKWHZNDEI-GXFFZTMASA-N	295.404	2.853	0	50	CFAA	
CCc1ccc(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)o1	328611232	KUBNLAXEORUVJZ-BXUZGUMPSA-N	265.353	2.633	0	50	CFAA	
CN(C(=O)N[C@H]1CC[C@H](O)CC1)[C@@H]1CCc2ccccc21	332060025	QCIKVUGBAYZHAD-IIAWOOMASA-N	288.391	2.619	0	50	CFAA	
CCCn1nc(C)c(C(=O)N[C@H]2CCOC(C)(C)C2)c1C	154147885	VLYGLHFKWKONIN-ZDUSSCGKSA-N	293.411	2.597	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@H]2CCCN(C)C2)cc1F	265209783	AUNROGKNRLPRFG-ZDUSSCGKSA-N	278.371	2.548	0	50	CFAA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)C(C)=C2CCCC2)C1	818581976	SAZBWZYKVICMSJ-KGLIPLIRSA-N	289.379	2.589	0	50	CFAA	
Cc1cccc2c1C(=O)NCCN2C(=O)[C@@]12CCCC[C@H]1C2	2325760753	IMLBYEPQYODSCV-SCLBCKFNSA-N	298.386	2.652	0	50	CFAA	
Cc1nc2ccccc2n1C(=O)c1ccccc1C(=O)O	319668	CZRBBJXDTWDCHS-UHFFFAOYSA-N	280.283	2.731	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)NCc2ccc(C)cc2)cc1	434515	MQJABUIXBWRQBT-UHFFFAOYSA-N	282.343	2.883	0	50	CFAA	
CCCCC(=O)NC(=S)Nc1ccccc1C	2052163	IFCNUERNOWAAID-UHFFFAOYSA-N	250.367	2.998	0	50	CFAA	
Cc1ccc(NC(=O)CSc2nncn2C)cc1Cl	2522062	HASRAUPQOBYOOI-UHFFFAOYSA-N	296.783	2.508	0	50	CFAA	
Cn1c(=O)n(C)c2cc(NC(=O)Nc3ccccc3)ccc21	4850615	FJVDBDLSQOPXOF-UHFFFAOYSA-N	296.330	2.521	0	50	CFAA	
CC[C@@H](C)Oc1ccccc1OCCCN1CCOCC1	20652512	XHRGCGSQTHWDSK-OAHLLOKOSA-N	293.407	2.965	0	50	CFAA	
c1ccc(-n2cnc(SCc3ccccn3)n2)cc1	247519908	LEYWMPJGXGRFIE-UHFFFAOYSA-N	268.345	2.955	0	50	CFAA	
CC(C)CCN1CCN(Cc2cccs2)C[C@@H]1CCO	20514274	UOQHGTPHOYYCCE-HNNXBMFYSA-N	296.480	2.663	0	50	CFAA	
CN1CCC(NCc2ccccc2Br)CC1	23280862	SNWMCLVRNCHXCX-UHFFFAOYSA-N	283.213	2.633	0	50	CFAA	
c1ccc(-c2ncc[nH]2)c(OCCCn2ccnc2)c1	67712877	IMVHWXCWYJAONX-UHFFFAOYSA-N	268.320	2.742	0	50	CFAA	
CC(C)c1csc(C(=O)NCC[C@@H]2CCCN(C)C2)n1	67850396	QQRROMFPNQICNX-LBPRGKRZSA-N	295.452	2.728	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)NC[C@H]1CCCO1	252452463	KGGNOKVESWPHHD-TUVASFSCSA-N	282.428	2.925	0	50	CFAA	
CC(C)NC[C@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C	125729648	OOSYBHPKLURJSF-RYUDHWBXSA-N	286.416	2.745	0	50	CFAA	
O=C(c1cccc2ccnn12)N1CCC[C@H]1c1nccs1	72173704	XDDATOFFSXQRJC-LBPRGKRZSA-N	298.371	2.768	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CC[C@H]1C2	126536491	MJUIMNWJHNRISD-WPRPVWTQSA-N	251.717	2.751	0	50	CFAA	
c1ccc(CCC2CCN(C[C@H]3CCNC3)CC2)cc1	77378750	ZYPRVKCWFPGFBH-SFHVURJKSA-N	272.436	2.941	0	50	CFAA	
CCOC(=O)c1c(Nc2ccccc2)nn(C)c1C	39648398	BXQGGGAPMZWLAO-UHFFFAOYSA-N	259.309	2.649	0	50	CFAA	
Cc1nn(C)cc1C(=O)N(C)Cc1cccc2ncccc12	77387976	XCAXNEZNTPOILM-UHFFFAOYSA-N	294.358	2.549	0	50	CFAA	
CCOC(=O)C[C@H]1CCCCN1C(=O)c1cc(C)oc1C	77522854	IBZKOTXEZSILGM-CYBMUJFWSA-N	293.363	2.844	0	50	CFAA	
Fc1cccnc1N1CCC[C@@H]1[C@H]1CCCOC1	335378408	QYOCEBQIWDQJNT-WCQYABFASA-N	250.317	2.616	0	50	CFAA	
O=C(NCc1ccc2sccc2c1)[C@@H]1[C@H]2CCCO[C@H]21	378001691	BMCCBAHTRYWKDA-BPLDGKMQSA-N	287.384	2.943	0	50	CFAA	
CCc1ccccc1NC(=O)CN1CC[C@H](C2CC2)C1	378321124	RJLHPKOVVDWXJR-HNNXBMFYSA-N	272.392	2.919	0	50	CFAA	
CC1(C)C[C@H]1C(=O)NCc1nc2c(s1)CCCC2	337442229	GMVIZSYCAAUVIJ-VIFPVBQESA-N	264.394	2.684	0	50	CFAA	
O=C(Nc1ccccc1)c1cc(=O)c2ccccc2[nH]1	48888851	XAQWUVODURBTOZ-UHFFFAOYSA-N	264.284	2.780	0	50	CFAA	
CSc1ncc(CN2CCc3ccccc3C2)cn1	222585025	HBCCQXKUJCWXFE-UHFFFAOYSA-N	271.389	2.757	0	50	CFAA	
O=C(C1CC1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2	91736875	PLDDBRSGXQFOOQ-NVXWUHKLSA-N	284.403	2.519	0	50	CFAA	
CCn1ncc(C(=O)N2CC[C@H]2c2ccc(Cl)cc2)n1	293450401	XQGBMUYGBWONNS-ZDUSSCGKSA-N	290.754	2.539	0	50	CFAA	
Cc1cc(C)c2c(NCC[C@@H]3CCCN3C)ncnc2n1	95379780	UPMSNBCUNVKBGC-ZDUSSCGKSA-N	285.395	2.538	0	50	CFAA	
O[C@@H]1CCCN(c2ncc(Cl)cc2Cl)CC1	294150615	QXTHOXFZHRNFCB-SECBINFHSA-N	261.152	2.740	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C	239038879	FCMRFSINSBLJLQ-OCKGCPIVSA-N	293.366	2.861	0	50	CFAA	
CN(Cc1c[nH]cn1)Cc1nc2cc(Cl)ccc2[nH]1	97547423	MYALIMNVINEVHF-UHFFFAOYSA-N	275.743	2.571	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2cncc(C(=O)N(C)C)n2)c1	97698649	CRLSXHTZOGHHLE-NSHDSACASA-N	285.347	2.553	0	50	CFAA	
CN(C[C@H]1CCCCO1)c1ncnc2cc(F)ccc12	91586473	PRFFHBFSUREBBZ-GFCCVEGCSA-N	275.327	2.774	0	50	CFAA	
Cc1ccc(S[C@@H](C)C(=O)NC2(C(=O)O)CCC2)cc1	345746152	JOCFHNJZPXPOQE-NSHDSACASA-N	293.388	2.599	0	50	CFAA	
COCc1nc2nccc(-c3ccc(SC)cc3)n2n1	253401072	FITXGOUHRMANAQ-UHFFFAOYSA-N	286.360	2.660	0	50	CFAA	
Cc1[nH]nc2c1CN(C(=O)N[C@@H](C)c1ccccc1)CC2	534586766	QDODDIISHLYUJI-NSHDSACASA-N	284.363	2.547	0	50	CFAA	
C[C@H]1CCc2c(sc3nc(-c4cn[nH]c4)nc(O)c23)C1	585137294	QSSQSEXXZXMTHS-ZETCQYMHSA-N	286.360	2.912	0	50	CFAA	
Cc1ccc2c(c1)OCCC[C@H]2NCc1nnc2n1CCC2	268736309	BQVXKTFDDFUDSD-CQSZACIVSA-N	298.390	2.536	0	50	CFAA	
CCn1ccnc1CN1CCOc2ccc(Cl)cc2C1	670459162	NHIPVYHECAXFNP-UHFFFAOYSA-N	291.782	2.951	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)NC[C@H](O)c1cncs1	1455746877	WFHIXEZSDRRMBE-UTUOFQBUSA-N	282.409	2.509	0	50	CFAA	
Cc1ccnc(-c2noc([C@H](C3CC3)[C@H]3CCCO3)n2)n1	1875285868	DILBKJGKCGEJFV-VXGBXAGGSA-N	286.335	2.508	0	50	CFAA	
CN(Cc1ccc(F)cc1)c1cccc(C(N)=O)c1	1875258617	KLPXMMAIXGCNEP-UHFFFAOYSA-N	258.296	2.561	0	50	CFAA	
Oc1nc(Cc2cccc3c2OCO3)nc2ccccc12	1875340246	RWZUPBFLNZIYEN-UHFFFAOYSA-N	280.283	2.655	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)N2CCOc3ccccc3C2)n1	952975858	UEIXIHZSJYKVEN-OAHLLOKOSA-N	285.391	2.783	0	50	CFAA	
C=CC(=O)N(C)[C@@H](c1ccc(F)cc1)c1cccnc1	888098386	BVZMLVJQHUYPCQ-INIZCTEOSA-N	270.307	2.955	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCCC2)[C@H]1C(=O)O	1775954807	KYMXIKWLTAPHOH-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
Cc1ccc2sc(NCC[C@]3(O)CCCOC3)nc2c1	1363746264	USPDBBGZXXDCFX-OAHLLOKOSA-N	292.404	2.948	0	50	CFAA	
COCc1sccc1C(=O)NCc1cc(C(C)C)no1	631310473	WOYXGWWIEAHSNV-UHFFFAOYSA-N	294.376	2.936	0	50	CFAA	
COc1ccc(C[C@H](C)NC[C@H]2CCc3nccn3C2)cc1	583623133	OUJGRILZOGLULO-GOEBONIOSA-N	299.418	2.675	0	50	CFAA	
Cc1c(C(=O)Nc2cccc(OCC(F)F)n2)ccn1C	192686409	GIEGNSGUPNBWDH-UHFFFAOYSA-N	295.289	2.625	0	50	CFAA	
C[C@@H]1CC(NC(=O)c2ncoc2-c2ccon2)C[C@@H](C)C1	585105576	IKCWOKWXQYKZJK-UWVGGRQHSA-N	289.335	2.884	0	50	CFAA	
Cc1nc(-c2ccccn2)nc(N(C)CC2(O)CCC2)c1C	680530425	WBMOMDTZEXWVOJ-UHFFFAOYSA-N	298.390	2.507	0	50	CFAA	
COCc1ccc(NCc2ncc(Cl)n2C)cc1	194600433	NSAFFZSCIUMKTC-UHFFFAOYSA-N	265.744	2.832	0	50	CFAA	
Cc1noc([C@H]2COCCN2Cc2ccccc2C2CC2)n1	765932638	NEGHBFUWHNRSRA-MRXNPFEDSA-N	299.374	2.829	0	50	CFAA	
CCN(C)C[C@H](C)C(=O)Nc1nc2c(F)cccc2s1	1506418422	RNAIVVLIDWKMLR-VIFPVBQESA-N	295.383	2.962	0	50	CFAA	
Cc1ccc2c(NC[C@](C)(O)CCCO)ccnc2c1C	1506413751	VAYNQRITOYNRMR-QGZVFWFLSA-N	288.391	2.787	0	50	CFAA	
C[C@H](O)CN(Cc1cccc(Cl)c1Cl)C[C@@H](C)O	757486	PFJLXTCPXDZCLR-AOOOYVTPSA-N	292.206	2.557	0	50	CFAA	
Cc1cc(O)nc(N2CC[C@@H](c3ccccc3F)C2)n1	1615553863	ZVOOYWUWQNCZOI-LLVKDONJSA-N	273.311	2.624	0	50	CFAA	
C[C@@](CO)(NC(=O)c1oc2ccccc2c1Cl)C1CC1	1615046848	CYPORVMWRZHBLU-HNNXBMFYSA-N	293.750	2.977	0	50	CFAA	
C[C@@H]1C(=O)N2CCC[C@@H]2CN1C/C=C/c1ccc(F)cc1	1772701038	HAVSMDGTXYRVNY-AQQYPESRSA-N	288.366	2.534	0	50	CFAA	
CC(=O)c1cnc(N2CC[C@H](CC(C)C)C2)nc1C	1772702080	PLWZXALAXJFOFE-CYBMUJFWSA-N	261.369	2.860	0	50	CFAA	
C[C@H]1CN(c2ncnc3c2oc2ccccc23)C[C@@H](C)O1	12568576	RTBVWPVXLVPYGF-PHIMTYICSA-N	283.331	2.990	0	50	CFAA	
O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CC1	13021900	PKPXCOVKACDOPB-UHFFFAOYSA-N	272.348	2.661	0	50	CFAA	
O=C(c1ccc2ccccc2c1)N1CCC2(CC1)OCCO2	16580007	KSASHGVPADSNHM-UHFFFAOYSA-N	297.354	2.819	0	50	CFAA	
CCCNC(=O)C1CCN(Cc2ccccc2F)CC1	16607354	KHPZMGYNESDAOU-UHFFFAOYSA-N	278.371	2.564	0	50	CFAA	
COc1cccc(/C=C/C(=O)N2CCCC2)c1Cl	4542770	YJIGAOONRQGUEY-BQYQJAHWSA-N	265.740	2.984	0	50	CFAA	
O=C(O)CCCNC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1Cl	237970303	CZJIPWNAKHQNLE-DTWKUNHWSA-N	299.729	2.564	0	50	CFAA	
COC(=O)Cc1ccccc1C(=O)N1Cc2ccccc2C1	225796738	BEZAKGYUXYHZSK-UHFFFAOYSA-N	295.338	2.558	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1C	239412583	SWZUBTUESHPKPT-DDHJSBNISA-N	285.343	2.765	0	50	CFAA	
O=C(O)C[C@@H](CC(=O)c1ccccc1)C(F)(F)F	256053706	SNDPYPLOWINKIH-SECBINFHSA-N	260.211	2.913	0	50	CFAA	
Cc1cc(Cc2nc(-c3nccc4c3CCCC4)no2)no1	904160204	DPSKXGKFOSKWSR-UHFFFAOYSA-N	296.330	2.898	0	50	CFAA	
O=C(NCC1=CCCC1)N[C@H]1CCOCC12CCCC2	1122115802	UGRRMZFGDUBFLP-AWEZNQCLSA-N	278.396	2.745	0	50	CFAA	
CCCCOC(=O)Nc1ccccc1C(=O)OC	1770653	QUOQOAOVSUKGTC-UHFFFAOYSA-N	251.282	2.822	0	50	CFAA	
CC1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1	146291	DLBLZDXRCLOKSG-UHFFFAOYSA-N	289.404	2.914	0	50	CFAA	
O=C(Nc1cccc(O)c1)c1cc(-c2ccco2)on1	425682	VMUOZWVMFSPOHP-UHFFFAOYSA-N	270.244	2.893	0	50	CFAA	
C[C@]1(CO)CCN(Cc2cc(F)ccc2Cl)C1	225466414	MZWVLABMFDWUCH-ZDUSSCGKSA-N	257.736	2.683	0	50	CFAA	
CCN(CCN1CCCC1)C(=O)c1ccc(O)c(Cl)c1	252489444	JRFHRBDZWLBTMY-UHFFFAOYSA-N	296.798	2.604	0	50	CFAA	
COc1ccc(Cl)c(CN2C[C@H](CN)C[C@@H]2C)c1	262080022	DWNVAXBSOPDZRY-QWRGUYRKSA-N	268.788	2.518	0	50	CFAA	
CC1(C)CN(C(=O)c2ccc(Cl)cc2O)[C@@H]2COC[C@@H]21	334736417	LAZPHXMPFHTALN-NWDGAFQWSA-N	295.766	2.543	0	50	CFAA	
O=C(Cc1ccc(Cl)c2cccnc12)N1CCC1	2325769806	QOHNKXKQSMGDOF-UHFFFAOYSA-N	260.724	2.663	0	50	CFAA	
CO[C@H]1CC[C@@H]1Cc1nc(C)nn1-c1ccc(F)cc1	2325849167	HYACFACXPOJGAS-RISCZKNCSA-N	275.327	2.682	0	50	CFAA	
C[C@]12CN(C(=O)Nc3nccs3)C[C@H]1[C@H]1C=C[C@@H]2C1	929137095	YWYWOCUPXKERRO-BBGACYKPSA-N	275.377	2.819	0	50	CFAA	
COc1ccc(-c2cc(C(F)(F)F)nc3ncnn23)cc1	236418	ZMMBIBDLOIRGNF-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
Cc1nnc2c(N3CCCCCC3)nc3ccccc3n12	310169	QBBHLRWLEIZKIK-UHFFFAOYSA-N	281.363	2.966	0	50	CFAA	
CC(C)Oc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1	474305	OFDVWCMLBNVYJA-UHFFFAOYSA-N	298.342	2.825	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1	583211	GVPPDDXIRDEOQT-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
S=C(NC[C@@H]1CCCO1)Nc1ccc2c(c1)CCC2	621572	RTYRDGXOAVQKAG-AWEZNQCLSA-N	276.405	2.641	0	50	CFAA	
O=C(O)CCCOc1nc(C2CC2)cc(C(F)(F)F)n1	2504022	YMDDODRZTKVGCT-UHFFFAOYSA-N	290.241	2.616	0	50	CFAA	
Cc1nc(CN2CC[C@@H](c3ccccc3)CCC2=O)no1	2356138254	KEIWDGFIUDMZGR-AWEZNQCLSA-N	285.347	2.674	0	50	CFAA	
CCCCNCC(=O)Nc1ccc(Br)cc1	2998084	JSIRIWCYYHGDPY-UHFFFAOYSA-N	285.185	2.777	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N2[C@H]3CCC[C@@H]2C[C@H](O)C3)c1	2356152345	ZXVVOCGNVIBULM-FVQHAEBGSA-N	287.403	2.750	0	50	CFAA	
O=C1CSc2ccc(NC(=O)C3CCCC3)cc2N1	4520645	QXDYUIJTGSAKRB-UHFFFAOYSA-N	276.361	2.860	0	50	CFAA	
S=C(NC[C@H]1CCCO1)Nc1ccc2c(c1)CCC2	4999082	RTYRDGXOAVQKAG-CQSZACIVSA-N	276.405	2.641	0	50	CFAA	
NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1	6091233	FOGGKKWSFIESMZ-UHFFFAOYSA-N	278.526	2.656	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2C[C@@H]2c2ccccc2)n1C	111051888	LEPVGBKAWFARLV-HUUCEWRRSA-N	268.360	2.867	0	50	CFAA	
Fc1ccc(CNc2ncccc2N2CCOCC2)cc1	225609819	ZJJBRGBJYPDMKP-UHFFFAOYSA-N	287.338	2.669	0	50	CFAA	
O=C1C[C@H](Cc2ccccc2)C(=O)N1c1cccc(O)c1	101308013	CIHXUSMLIILYQP-ZDUSSCGKSA-N	281.311	2.514	0	50	CFAA	
Cc1ccoc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1	55756119	NGKLWBOAHJVZMM-UHFFFAOYSA-N	286.331	2.979	0	50	CFAA	
CSc1cccc(NC(=O)CCNC(=O)C(C)C)c1	57291816	XOEFNSRXYJYESN-UHFFFAOYSA-N	280.393	2.509	0	50	CFAA	
CCCCOc1ccc(OCCN2CCOCC2)cc1	20652859	WICZFYFNTLOYDX-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
COc1ccnc(Nc2ccc(N3CCCCC3)nc2)n1	142333577	AAHQDCLGMMZUDK-UHFFFAOYSA-N	285.351	2.614	0	50	CFAA	
Cc1noc(C)c1CN(C)C/C=C/c1ccncc1	252481469	CMSRBXRPMGDCJP-SNAWJCMRSA-N	257.337	2.832	0	50	CFAA	
Cc1ccc(CONC(=O)c2ccc3c(c2)OCO3)cc1	2802538	RSAXTLDEFQNALF-UHFFFAOYSA-N	285.299	2.585	0	50	CFAA	
Nc1nc2c(c(-c3ccc(-c4ccn[nH]4)cc3)n1)CCC2	215865722	ZGIXOGFERGCEQG-UHFFFAOYSA-N	277.331	2.605	0	50	CFAA	
CC[C@@H](NC(=O)c1c(O)cccc1F)c1ccncc1	126045895	KTFDLBZDCZXBHF-GFCCVEGCSA-N	274.295	2.807	0	50	CFAA	
O=C(O)CCN1CCC[C@H](CCc2ccccc2F)C1	72157758	DMTXEXNPFGWZAS-CYBMUJFWSA-N	279.355	2.945	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1	38222336	XQMKOBSKWGMZQO-PWSUYJOCSA-N	251.326	2.633	0	50	CFAA	
CC[C@@H]1CN(CCC(=O)O)CC[C@@H]1c1ccccc1	236921154	NGGXMWOLXABIBW-HIFRSBDPSA-N	261.365	2.977	0	50	CFAA	
CCOC(=O)[C@@H]1CCCC[C@@H]1NCc1ccsc1	449506146	BUXAXKHCWZPAKW-OLZOCXBDSA-N	267.394	2.960	0	50	CFAA	
CN(Cc1cccc(F)c1)C(=O)[C@@H]1CCCc2nc[nH]c21	335744957	FJIDSYAUGHETRZ-CYBMUJFWSA-N	287.338	2.627	0	50	CFAA	
CC(C)(C)c1nn(-c2ccccc2Cl)c(=O)o1	71777639	WOBQRIKQIQBYMT-UHFFFAOYSA-N	252.701	2.776	0	50	CFAA	
COCCC(=O)N1CCCC[C@H]1c1ccc(F)cc1	77287892	AAKSQMQVNMLSLI-AWEZNQCLSA-N	265.328	2.916	0	50	CFAA	
C[C@H](CNC(=O)N[C@H]1CCCC[C@H]1O)Cc1cccs1	242316988	YWJXOKVZIXMCDS-FPMFFAJLSA-N	296.436	2.529	0	50	CFAA	
Cc1cnccc1C(=O)N1CCCc2occc2C1	288971732	ATEKBWLBLAIROX-UHFFFAOYSA-N	256.305	2.572	0	50	CFAA	
O=C(c1cccc(F)n1)N1CCC[C@H](C(F)(F)F)C1	131128380	NHORAZQPXFAMDM-QMMMGPOBSA-N	276.233	2.635	0	50	CFAA	
CCOC(=O)C[C@@H]1CCCCN1Cc1ccccc1	42684505	TUKGCVNJUUPUEN-HNNXBMFYSA-N	261.365	2.994	0	50	CFAA	
CCC(C)(CC)NC(=O)N1CC(c2ccccn2)C1	426429876	XOKODSIQURPELV-UHFFFAOYSA-N	261.369	2.769	0	50	CFAA	
Cc1ccsc1C(=O)N1CC(N2CCCC[C@@H]2C)C1	82087533	FZECXSKRGCLEBJ-LBPRGKRZSA-N	278.421	2.755	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1ccc(N(C)C)nc1)C2	91288651	AAVRYBRUQSYFIR-AWEZNQCLSA-N	298.386	2.950	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(=O)[C@@H](Cc2ccccc2)C1	141600418	MPQKCJLNGYCGON-ZDUSSCGKSA-N	275.348	2.665	0	50	CFAA	
CCCn1ncc(CN2CCC[C@@H](N(C)C)CC2)c1C	97711771	PZXCMGHPSLMROX-MRXNPFEDSA-N	278.444	2.518	0	50	CFAA	
CC[C@@H]1COCCN1C(=O)[C@@H]1C[C@]12CCc1ccccc12	253548537	CXKYCKXJVKPIPO-HFTRVMKXSA-N	285.387	2.528	0	50	CFAA	
Cc1ccc(Cn2c[n+](Cc3ccccc3C)cn2)cc1	252487470	HWNVXFWJTGXQHX-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
CCC[C@H](CN=c1ccc2cccc(OC)c2[nH]1)N(C)C	534676928	SFOFKKBTKZHZHJ-CQSZACIVSA-N	287.407	2.808	0	50	CFAA	
O=C(O)[C@H](O)c1c(OC(F)F)ccc(Cl)c1Cl	263624721	SXGKKZHQJWINRO-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
CC(C)n1cnnc1[C@@H](C)NC(=O)c1ccc2c(c1)CCC2	828166582	HJSASVIEKVIKDV-GFCCVEGCSA-N	298.390	2.839	0	50	CFAA	
Cn1ccc2ccc(CN3CC[C@@H](C(C)(C)O)C3)cc21	670449152	WGTGYQYSDDWEAM-OAHLLOKOSA-N	272.392	2.771	0	50	CFAA	
O=C1CCN(c2ccc(Br)cc2)CC1	19429809	FBZGTFCMSGXCRE-UHFFFAOYSA-N	254.127	2.618	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC(F)(C2CC2)C1	1875270583	SXXRHQOVCYKIKX-UHFFFAOYSA-N	269.707	2.701	0	50	CFAA	
CC1(C)COc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc21	1875378357	AVGNWQPRNAMHNL-UGSOOPFHSA-N	273.376	2.830	0	50	CFAA	
Cc1ccccc1C[C@H](C)c1nc(-c2cc(N)ncn2)no1	896334069	BALXBTVRKQIHKF-NSHDSACASA-N	295.346	2.763	0	50	CFAA	
Cc1ncoc1CNC(=O)[C@@H]1CCCC(C)(C)C1	1775986369	OFVUQLXTELHGGS-LLVKDONJSA-N	250.342	2.816	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1	97759042	ULVDOSKQPRWHKA-AAEUAGOBSA-N	277.320	2.508	0	50	CFAA	in-vitro
CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	19537596	SDTXULOATAPLFY-UHFFFAOYSA-N	272.314	2.843	0	50	CFAA	
CC(C)(C)[C@@H]1CCN(C(=O)CCc2ccsc2)C[C@@H]1O	272048803	DNQHFEDVQWLEIS-KGLIPLIRSA-N	295.448	2.936	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N2C[C@@H](C)OC(C)(C)C2)nc1	408274233	JSUATRSORLHSJW-GFCCVEGCSA-N	292.379	2.508	0	50	CFAA	
COc1ncccc1C(=O)N1CCSc2ccccc21	192757799	PYVUKKFMZZLOGO-UHFFFAOYSA-N	286.356	2.843	0	50	CFAA	
Cc1cccc(-c2noc(C3(c4cccnc4)CC3)n2)n1	650545976	NFGLYUBPFSFQPL-UHFFFAOYSA-N	278.315	2.915	0	50	CFAA	
CCOc1cccc([C@H](C)NCc2cc(OC)no2)c1	660189223	MAHIOOKIHCKIEU-NSHDSACASA-N	276.336	2.933	0	50	CFAA	
Cc1ccncc1CNC(=O)COc1ccc(Cl)cc1	1434017048	WNEOQZNSGZMHOA-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
CN(CCC12CC3CC(CC(C3)C1)C2)C(=O)[C@@H]1C=CCN1	1506396139	CKGIVLIVSGSZLV-KUNBBXKYSA-N	288.435	2.579	0	50	CFAA	
CNC(=O)c1ccnc(-c2cc(Cl)c(O)cc2C)c1	1772704138	GFUSBBTXULRQKL-UHFFFAOYSA-N	276.723	2.776	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccncc2)cc1	12406035	NVSHMGANKPOAOE-LBPRGKRZSA-N	297.358	2.862	0	50	CFAA	
O=C(O)[C@H]1C2CCC(CC2)[C@H]1C(=O)Nc1cccc(F)c1	13324024	UGXVOLFSVKRLSU-FEZLSPKCSA-N	291.322	2.901	0	50	CFAA	
Clc1ccc(Cc2nc3c4c(ncn3n2)CCC4)cc1	13681641	HCVXLZCVHKVSAM-UHFFFAOYSA-N	284.750	2.857	0	50	CFAA	
CS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl	15443565	ZNAYXQXSMUXTSB-UHFFFAOYSA-N	258.648	2.762	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(CC2CCCCC2)C1	16662732	GFERWCPUELFWDB-AWEZNQCLSA-N	253.386	2.842	0	50	CFAA	
CN(C)CCNCc1cccc(OCc2ccccc2)c1	19823704	DGEZSUSNSUHIAR-UHFFFAOYSA-N	284.403	2.917	0	50	CFAA	
CC(=O)O[C@@H]1CCN(CCc2ccccc2)[C@@H](C)[C@@H]1C	169712917	YNNDIBSJMPQCKB-GRDNDAEWSA-N	275.392	2.891	0	50	CFAA	
C[Si](C)(C)c1nn[nH]c1CNc1ccc(Cl)cc1	169849088	IZPSJGNTCOOWTP-UHFFFAOYSA-N	280.835	2.615	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1cccc(N(C)C(=O)[C@H]2C[C@H]2C)c1	249704704	LYIFSOPNTGEARN-FIXIBIHLSA-N	286.375	2.900	0	50	CFAA	
CC(C)(C)CNCc1ccccc1OCCCCO	585118693	YNTXGMNCUQNHRA-UHFFFAOYSA-N	265.397	2.974	0	50	CFAA	
Cc1cc([C@H](NC(=O)CC2CCCC2)C(=O)O)ccc1F	262926665	FQCZWVHVJRCFOA-HNNXBMFYSA-N	293.338	2.956	0	50	CFAA	
COC1([C@@H](C)NC[C@](C)(O)c2ccsc2)CCCC1	817578404	VOTRLEZALDDTCG-OCCSQVGLSA-N	283.437	2.893	0	50	CFAA	
Cc1nc(N)ccc1-c1cnc(N)cc1C(F)(F)F	1241683012	CIXKTRMIGOLECF-UHFFFAOYSA-N	268.242	2.635	0	50	CFAA	
c1ccc(CN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1	101262972	NFMXUROKUTYOGX-OKZBNKHCSA-N	270.420	2.993	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)NCc2ccco2)cc1C	8495265	HNORBOJDKMWFTO-ZDUSSCGKSA-N	273.332	2.980	0	50	CFAA	
CC(C)N1CCC(NCCCOc2ccccc2)CC1	49825178	CBYLFRIKKWQABO-UHFFFAOYSA-N	276.424	2.918	0	50	CFAA	
C[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)C1CC2(CC2)C1	659156135	GAAOAWRDBCBBOW-LBPRGKRZSA-N	287.359	2.679	0	50	CFAA	
Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC(N)=O	2074991	PCSZMBNFDRKOBH-UHFFFAOYSA-N	293.370	2.798	0	50	CFAA	
[O-][n+]1cccc(CN2Cc3ccccc3C3CC2C3)c1	2325803933	KUNFHCGYGBVNPB-UHFFFAOYSA-N	266.344	2.582	0	50	CFAA	
CCc1cccc(C)c1NC(=O)CCSCCCN	911904631	OWEPRZFKEQBHTC-UHFFFAOYSA-N	280.437	2.968	0	50	CFAA	
CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1	29206	HLDZTFKJCLZTBZ-UHFFFAOYSA-N	275.373	2.648	0	50	CFAA	
COc1ccc(C(=O)N2CCc3ccccc32)cc1	185255	BKVLAIOVJPRAHY-UHFFFAOYSA-N	253.301	2.898	0	50	CFAA	
Cc1cc(C)c(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)c(C)c1	300286	QIGHHOJESKLGBQ-CQSZACIVSA-N	288.391	2.807	0	50	CFAA	
CN(CCOC(=O)c1ccco1)Cc1ccccc1	315434	GJJQKYCKPLVBRP-UHFFFAOYSA-N	259.305	2.568	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c1C	397073	MXZZNTLNUXUPIL-RYUDHWBXSA-N	262.353	2.945	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2C)cc1	434443	VLFFFVDXAWBIDV-UHFFFAOYSA-N	276.361	2.686	0	50	CFAA	
CCc1c(C)sc(NC(=O)c2ccco2)c1C(N)=O	759472	OZDZLSOHSDNXSR-UHFFFAOYSA-N	278.333	2.563	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1	1189438	ARRZKIBKCJWTBT-UHFFFAOYSA-N	298.298	2.626	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)O	2556728	POJYGQHOQQDGQZ-GARJFASQSA-N	269.341	2.639	0	50	CFAA	
O=Cc1ccc(OC(=O)c2ccco2)c(Cl)c1	2866733	BJPKTLKFKVDTHC-UHFFFAOYSA-N	250.637	2.965	0	50	CFAA	
COCCCNCCOc1ccc(Cl)cc1C	2931899	PMGVVGRQXDFBSW-UHFFFAOYSA-N	257.761	2.653	0	50	CFAA	
CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1	4318209	HSVKCHIAGOIUCK-UHFFFAOYSA-N	258.321	2.991	0	50	CFAA	biogenic,in-vitro
COc1cccc([C@@H](C)NC(=O)COc2ccccc2)c1	6699644	QLQSKCZVRXUKSW-CYBMUJFWSA-N	285.343	2.951	0	50	CFAA	
CC(C)C[C@@H]1COCCN1C(=O)CO[C@H]1CCCC[C@@H]1C	225428300	XDUABCLQSOHCSV-XHSDSOJGSA-N	297.439	2.855	0	50	CFAA	
CC(C)(C)c1ccc(CCC(=O)N2CCOCC2)cc1	10368169	ZCJYAUFZDNZOCG-UHFFFAOYSA-N	275.392	2.776	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@H]2CC[C@H]3C[C@H]3C2)cc1	421739622	DASIUDDNLPYAJD-BBWFWOEESA-N	286.419	2.801	0	50	CFAA	
Cc1nnc2c(Oc3cccc(N)c3)nc3ccccc3n12	65363694	AIRVHERJSRBUBY-UHFFFAOYSA-N	291.314	2.960	0	50	CFAA	
CCCOCC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1	65593881	XYJIFDPKQBKXKB-CQSZACIVSA-N	297.782	2.667	0	50	CFAA	
COCCN1CCN(C/C(C)=C/c2ccccc2)C[C@H]1C	120823042	JJKXVCUJIYLMLX-HJUDDPQBSA-N	288.435	2.742	0	50	CFAA	
CCN(C)c1ccc(CNCc2cc(C(C)C)no2)cn1	252478234	AFXLZYYMRMGEBV-UHFFFAOYSA-N	288.395	2.939	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1C	2755054	YXWVNTKNEGLZIE-VXGBXAGGSA-N	281.421	2.970	0	50	CFAA	
CCn1ccnc1CN1CCO[C@H](c2ccc(F)cc2)C1	71762308	WXSVTNKJYOGQMY-HNNXBMFYSA-N	289.354	2.616	0	50	CFAA	
CNc1cc(C[S@@](=O)c2ccc(Cl)cc2)nc(C)n1	5423383	CJGIHJHYBCBQOB-IBGZPJMESA-N	295.795	2.788	0	50	CFAA	
CN(C(=O)CN=c1cc[nH]c2ccccc12)C1CCCCC1	362559386	DSGJXAPBDQFWAH-UHFFFAOYSA-N	297.402	2.860	0	50	CFAA	
CCn1nnc(C)c1CN1CCCC[C@@H]1c1nccs1	449019180	QIUXYGHOMLWXLH-GFCCVEGCSA-N	291.424	2.790	0	50	CFAA	
Cc1ccc(CN2CCCC[C@H]2CN)c2cccnc12	217047909	PMPWIFXQRUADJW-HNNXBMFYSA-N	269.392	2.856	0	50	CFAA	
COc1ccc(/C=C/CN2CCCn3cncc3C2)cc1	72128160	XGIIKJYJPQRENF-DUXPYHPUSA-N	283.375	2.811	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N(C)[C@@H]2CCCC[C@@H]2O)c1	72446736	FTCHBVUEJSRIPZ-BMFZPTHFSA-N	291.391	2.524	0	50	CFAA	
CC(C)Cc1ccc(CN(C)C[C@H]2COCCO2)s1	216257146	VCQODIKTFMSTJR-ZDUSSCGKSA-N	283.437	2.794	0	50	CFAA	
COc1cccc(CNc2ncccc2N2CCOCC2)c1	373493436	GFLVNEXHNRLNAZ-UHFFFAOYSA-N	299.374	2.539	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2cncc(C(=O)O)n2)cc1	215026887	JSZIXCXLJONCFI-JTQLQIEISA-N	272.304	2.939	0	50	CFAA	
COC[C@@H]1CCN(Cc2cnc(-c3cccc(C)c3)nc2)C1	215884930	JHZWHZASAOHYGZ-OAHLLOKOSA-N	297.402	2.920	0	50	CFAA	
CC(C)n1ccc(C(=O)NCCOC2CCCCCC2)n1	605311058	DPTXWKWHEXJGIN-UHFFFAOYSA-N	293.411	2.933	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)N2CCC[C@H](c3ccccc3)CC2)C1	241720916	QTIFAMBTKHANIK-YESZJQIVSA-N	286.419	2.910	0	50	CFAA	
CCC1(CC)[C@@H](NC(=O)c2ccncc2F)C[C@@H]1OC	133384698	WWLLKBHGNNNOKF-STQMWFEESA-N	280.343	2.544	0	50	CFAA	
Cc1ccc(N2CCC(N[C@H]3C[C@@H]4OCC[C@H]34)CC2)cc1	222762981	FPEFDALZQINYIM-SQNIBIBYSA-N	286.419	2.731	0	50	CFAA	
Brc1cccc2ncc(Br)n12	89201831	RFQPNKYBAYTNOB-UHFFFAOYSA-N	275.931	2.859	0	50	CFAA	
CC(C)Oc1ccc(Cl)cc1-c1nccc(=N)[nH]1	426507805	AMUHAFSPGDOMRX-UHFFFAOYSA-N	263.728	2.997	0	50	CFAA	
CCOC(=O)c1ccccc1C(=O)OCC(C)C	98181703	POXXQVSKWJPZNO-UHFFFAOYSA-N	250.294	2.676	0	50	CFAA	
O=C(Nc1ccc2nn[nH]c2c1)N1CCCCCCC1	95504726	FNEHYVFOTUBLJU-UHFFFAOYSA-N	273.340	2.756	0	50	CFAA	
Cc1c[nH]nc1CN1CCC[C@H]1COc1ccccc1	295005330	IVCZWBIEXORTRZ-AWEZNQCLSA-N	271.364	2.762	0	50	CFAA	
CC1(C)Cc2cc(CN3C[C@@H]4CC[C@H]3CNC4)ccc2O1	97495570	CKWCBYZRLZFWTB-ZBFHGGJFSA-N	286.419	2.584	0	50	CFAA	
CCC[C@@H](OC)c1noc([C@H](C)NC(=O)c2ccoc2)n1	296588348	WPNOAFFUAAAASM-GXSJLCMTSA-N	293.323	2.641	0	50	CFAA	
Cc1cc(C[C@H](N)C(=O)O)ccc1OCc1ccccc1	255188923	MPTRBGRTRXJAOD-HNNXBMFYSA-N	285.343	2.528	0	50	CFAA	
O=C1CC[C@H](NC2(c3cccc(Cl)c3)CC2)CCN1	534669365	FCIHZTUFFFVWCK-ZDUSSCGKSA-N	278.783	2.587	0	50	CFAA	
COc1cc(F)ccc1-c1nccn1C1(C)CCNCC1	1940197626	DJULOMVYKFXIHA-UHFFFAOYSA-N	289.354	2.796	0	50	CFAA	
C=Cc1ccc(NC(=O)N2CCO[C@H](CCOC)C2)cc1	299776630	BCQDMPRZNNEMFI-OAHLLOKOSA-N	290.363	2.599	0	50	CFAA	
CC[C@H](NC(=O)c1[nH]nc(C)c1Cl)c1cc(C)ccn1	299768707	LYKCJXNMWYADGT-JTQLQIEISA-N	292.770	2.956	0	50	CFAA	
Cc1nn(C)cc1NC(=O)N(Cc1ccsc1)C1CC1	299800083	UUYUWSIYCIVJKU-UHFFFAOYSA-N	290.392	2.987	0	50	CFAA	
CC[C@H](NC(=O)c1cc(C(F)F)nn1C)c1ccncc1	584896897	DWEKIVFTCRLLOS-JTQLQIEISA-N	294.305	2.634	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2nn(C)c(C)c2Cl)cn1	670447678	PYJWLNDLWGSNIA-SECBINFHSA-N	292.770	2.576	0	50	CFAA	
O=C(CCCc1cccs1)NCc1cncn1C1CC1	670469163	YZEYNGCEJYRSNB-UHFFFAOYSA-N	289.404	2.919	0	50	CFAA	
O[C@H]1CCCC[C@@H]1Nc1ccc(-c2ccnc(F)c2)cn1	1875268786	UDXDDUQUZYFFFX-KBPBESRZSA-N	287.338	2.998	0	50	CFAA	
Cc1c(CN[C@@H](C)c2ncnn2C)oc2ccccc12	1875285625	UCGBXBZYRGNMBZ-NSHDSACASA-N	270.336	2.721	0	50	CFAA	
CCn1ccc(CN(C=O)[C@@H](C)c2ccccc2)n1	1875325835	VCYPRSKIGTURAF-ZDUSSCGKSA-N	257.337	2.623	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cccc(-c3cnc[nH]3)c2)o1	952983103	RPAASKPTEUSSQK-UHFFFAOYSA-N	282.303	2.934	0	50	CFAA	
C1CC[C@H](CNc2nnc(C3CCCC3)o2)OC1	1332408937	KYCABQCIZRIDKS-LLVKDONJSA-N	251.330	2.708	0	50	CFAA	
CCc1ccc(CN2C[C@H](C)[C@@](O)(C3CCC3)C2)nc1	1565530654	CRBRIZXTHSBJRQ-SUMWQHHRSA-N	274.408	2.627	0	50	CFAA	
O=C(O)Cc1ccc(-c2ccc(F)c(C(=O)O)c2)cc1	74938335	VGYUEFJQGUTBNZ-UHFFFAOYSA-N	274.247	2.818	0	50	CFAA	in-vitro
COC1CCN(c2ccc(N)cc2C(F)(F)F)CC1	37754546	FCWXYJWNGQDTBG-UHFFFAOYSA-N	274.286	2.903	0	50	CFAA	in-vitro
C[C@H](C(=O)NC1CCN(CC(F)F)CC1)c1ccccc1	170594249	SKAQTUKRZYTSPE-LBPRGKRZSA-N	296.361	2.636	0	50	CFAA	
CCc1ncc(CN2CCC[C@H]2c2cc(C)no2)cn1	580048540	IRBVQOYFXDFJIL-ZDUSSCGKSA-N	272.352	2.673	0	50	CFAA	
CC[C@H](C)CN1CCN(Cc2ccc(OC)cc2)CC1	170659234	RPQMABYFLGFNOE-HNNXBMFYSA-N	276.424	2.859	0	50	CFAA	
Cn1nccc1-c1noc(CCCOCc2ccccc2)n1	585120437	NTYJCZQWNZHXKW-UHFFFAOYSA-N	298.346	2.620	0	50	CFAA	
CC(C)Cn1cc(CNc2ccc3oc(=O)[nH]c3c2)cn1	191000739	DIZMTMUMWQOEMP-UHFFFAOYSA-N	286.335	2.586	0	50	CFAA	
O=C(Nc1ccc(O)c(Cl)c1)Nc1ccon1	192246347	ANHVRBKYGZPQKI-UHFFFAOYSA-N	253.645	2.678	0	50	CFAA	
CCc1ccccc1CN1C[C@@H](O)[C@H](Cc2ccncc2)C1	1529099672	DQXYNOOFVQQSJZ-RTBURBONSA-N	296.414	2.679	0	50	CFAA	
CC[C@@H](Sc1nc2ccc(F)cc2[nH]1)C(=O)O	9927109	XSKJYKZDHZIFIV-SECBINFHSA-N	254.286	2.657	0	50	CFAA	
CC[C@H](CC(=O)NCc1ccc[n+]([O-])c1)c1ccccc1	1615586653	QGNOOOLOYZFERD-OAHLLOKOSA-N	284.359	2.520	0	50	CFAA	
O=[S@@](CC[S@](=O)c1ccccc1)c1ccccc1	33937661	CSZMCUCIIIAHQD-QZTJIDSGSA-N	278.398	2.602	0	50	CFAA	in-vitro
O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1	12428618	ULWSONREDISANN-YVMONPNESA-N	284.134	2.773	0	50	CFAA	
Cc1cccc(C(=O)NC2CCN(C(C)C)CC2)c1	13019821	REXYXXDDELDRTC-UHFFFAOYSA-N	260.381	2.598	0	50	CFAA	
COc1ccc(NS(=O)(=O)Cc2ccccc2C)cc1	16578325	STFCQBFMUQZNAR-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
CC[C@@]12COC(=O)N1CCN(c1nccc3ccccc13)C2	1857698143	FNFRHIRVVLUYAE-QGZVFWFLSA-N	297.358	2.656	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1	130575	FQPAQXUCQSQPHL-INIZCTEOSA-N	297.310	2.668	0	50	CFAA	
c1cnc(-c2ccnc(N[C@H]3C[C@H]4CC[C@H]3C4)n2)cn1	333620723	YKLIFOTYRZBURQ-GVXVVHGQSA-N	267.336	2.534	0	50	CFAA	
Cc1oncc1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1	334483688	YPXIJCWIIFKHQA-DOMZBBRYSA-N	294.301	2.569	0	50	CFAA	
Cc1noc(C)c1CN1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	336583266	XTMNGOFIINDJJM-GOEBONIOSA-N	290.338	2.738	0	50	CFAA	
CCOc1ccccc1N(C)C(=O)[C@@H]1C[C@H]1c1cnn(C)c1	366954293	WWCAELNEHXVTSI-UONOGXRCSA-N	299.374	2.585	0	50	CFAA	
CCC1(C(=O)NCC2(CC(=O)O)CCCCC2)CC1	389432635	QTMMOKZDDMAIFR-UHFFFAOYSA-N	267.369	2.718	0	50	CFAA	
FC(F)(F)Cn1cc(Cl)c(NCc2ccon2)n1	902606583	XRFOMWSSSLSIEG-UHFFFAOYSA-N	280.637	2.699	0	50	CFAA	
CC[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(=O)c1ccccc1	803697027	HIPISBRUGZHXKR-CABCVRRESA-N	291.391	2.777	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1cccc(F)c1	2760529	FTPZDKCDALVQPD-UHFFFAOYSA-N	252.333	2.886	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)N1CCC[C@]2(CCNC2)C1	335270971	VZZKMNMHXYMSTC-OAHLLOKOSA-N	293.798	2.947	0	50	CFAA	
Fc1cnc(=NCc2ccc3sccc3c2)[nH]c1	357588983	BAXCYGBNKMQUPO-UHFFFAOYSA-N	259.309	2.864	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)[C@@H]1C[C@H]1C1CCCCC1	952875967	WLDMVGAQFBUFSC-UONOGXRCSA-N	275.396	2.859	0	50	CFAA	
Cc1cccc2c1C(=O)NCCN2C(=O)[C@]12CCCC[C@@H]1C2	2325760751	IMLBYEPQYODSCV-ACJLOTCBSA-N	298.386	2.652	0	50	CFAA	
CN(Cc1ccc2ccccc2c1)c1ncc(F)c(=N)[nH]1	2325825480	RCBPISOJIRGJHK-UHFFFAOYSA-N	282.322	2.818	0	50	CFAA	
CC1(C)[C@@H](O)CC[C@@H]1N[C@H]1CCCN(C2CCCC2)C1	2325828062	XWDQYTPUMQUMLJ-BPUTZDHNSA-N	280.456	2.533	0	50	CFAA	
Cc1cc(NC(=O)CN2CCCCC2)c2ccccc2n1	190513	TTWPAGGXQPTFDM-UHFFFAOYSA-N	283.375	2.968	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)C[C@@H]1c1c(F)cccc1Cl	228220	PTEJTQIUXFYBMN-QMMMGPOBSA-N	297.713	2.530	0	50	CFAA	
COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1	423661	LENXOQWWZLDEJJ-UHFFFAOYSA-N	299.286	2.899	0	50	CFAA	
O=S(=O)(c1ccccc1)n1nccc1-c1ccccc1	855926	NQHATFVVHBIPLN-UHFFFAOYSA-N	284.340	2.787	0	50	CFAA	
O=C(NCc1ccccc1Br)c1ccco1	1056336	GWXFQLPAXKCNQA-UHFFFAOYSA-N	280.121	2.972	0	50	CFAA	
O=C(NCC1CCCCC1)c1ccc2c(c1)OCCO2	2622413	UBLAKJFLGFCMDN-UHFFFAOYSA-N	275.348	2.768	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(c3ccc(C(C)=O)cn3)C[C@H]21	2356157544	KVBVJDSBXGRKNM-UXLLHSPISA-N	288.391	2.662	0	50	CFAA	
CCCOc1c(Br)cc(C(=O)O)cc1OC	3298679	YKKBTLMNNJBDIR-UHFFFAOYSA-N	289.125	2.945	0	50	CFAA	
Cc1ccc(C)c(-c2nc3ncccn3c2C=O)c1	4237773	JFDOIQPOCUNLJY-UHFFFAOYSA-N	251.289	2.826	0	50	CFAA	
Cc1cccc(-c2noc(CN(C)C(=O)c3ccco3)n2)c1	4513094	HRHBNNUQNRIRJJ-UHFFFAOYSA-N	297.314	2.910	0	50	CFAA	
COc1ccc(OC[C@H](O)CN(C(C)C)C(C)C)cc1	4819469	VIHMBMJNUWGNBD-CQSZACIVSA-N	281.396	2.554	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1	100082762	HQFQBZPCZUXJHZ-DIGLBZAJSA-N	267.328	2.697	0	50	CFAA	
c1ccc(-c2ccc(NC[C@@H]3CCCO3)nn2)cc1	20744362	VLBZQDLSPWVJOF-ZDUSSCGKSA-N	255.321	2.735	0	50	CFAA	
COC(C)(C)C(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1	67946273	UFIIIIITBBDEEH-ZDUSSCGKSA-N	297.782	2.665	0	50	CFAA	
C[C@H]1CCC[C@H](C)N1C(=O)c1cc(C(F)(F)F)nn1C	2780543	QSQKGNIFBZPNJI-IUCAKERBSA-N	289.301	2.842	0	50	CFAA	
Cc1noc(C)c1[C@H](C)CNC(=O)c1cc(C(C)C)on1	124610688	IIPCRAVLUNAYTH-SECBINFHSA-N	291.351	2.936	0	50	CFAA	
Fc1ccc([C@@H]2NCCc3nc[nH]c32)cc1Br	36047746	RNEIPFFKULXWEP-NSHDSACASA-N	296.143	2.546	0	50	CFAA	
Cc1cc(C(=O)Nc2ncc(-c3cccnc3)s2)no1	359357186	FJIBCTYQWBFZNG-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	
CC(C)N1[C@H]2CC[C@H]1CN(c1ccc(F)cn1)CC2	241121885	JENSXIBFWOCJNU-KBPBESRZSA-N	263.360	2.672	0	50	CFAA	
Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc[nH]c1C(C)C	285402964	UDDMVFSHHRAGQK-SNVBAGLBSA-N	274.368	2.671	0	50	CFAA	
COCC(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71419068	KHNCDPBUBYOZJP-AWEZNQCLSA-N	279.355	2.643	0	50	CFAA	
O=C(c1cc2ccccn2c1)N1CCC(c2cn[nH]c2)CC1	369938443	YQCFRYCNGHQTDR-UHFFFAOYSA-N	294.358	2.682	0	50	CFAA	
Cc1cc(C)nc(N2CC[C@H](c3ccccc3C(=O)O)C2)n1	72164754	VVSXEOMUMLWXEK-ZDUSSCGKSA-N	297.358	2.786	0	50	CFAA	
C1=C(CCNc2cc(N3CCOCC3)ncn2)CCCC1	244409504	YPCVBDWWKODMQE-UHFFFAOYSA-N	288.395	2.616	0	50	CFAA	
C[C@@]1(c2ccccc2)CCN(C(=O)c2cc(C(=N)O)c[nH]2)C1	335831944	VBIIUYBMZBBHOR-QGZVFWFLSA-N	297.358	2.702	0	50	CFAA	
CN(Cc1cc(F)cc(Cl)c1)Cc1ncc[nH]1	216323796	QYSVSJLUUGYGRX-UHFFFAOYSA-N	253.708	2.834	0	50	CFAA	
COc1ccccc1C(=O)N1CC2(CCC2(F)F)C1	336562548	ZWJVHQKTLWFMCM-UHFFFAOYSA-N	267.275	2.567	0	50	CFAA	
O=C(Cc1ccsc1)NCCCOC1CCCC1	195378502	KREUEMSHTHEBAU-UHFFFAOYSA-N	267.394	2.756	0	50	CFAA	
Cc1ccc(CCNc2cc(C3CC(N)C3)ncn2)cc1C	222511617	QPFYUNCQSNPGPT-UHFFFAOYSA-N	296.418	2.953	0	50	CFAA	
CCc1ncc(NC(=O)c2ccnn2C2CCCC2)cn1	533335365	HYMXUFILHUIQRH-UHFFFAOYSA-N	285.351	2.603	0	50	CFAA	
CCN(Cc1cccnc1)C(=O)[C@H](C)n1cc(Cl)cn1	426491027	HYRMDPDCIONPGB-NSHDSACASA-N	292.770	2.541	0	50	CFAA	
Cc1ccc(C(N)=O)cc1-c1ccc(C(N)=O)c(Cl)c1	96165129	WROGFRHAJSFMRK-UHFFFAOYSA-N	288.734	2.513	0	50	CFAA	
Cc1ccccc1[C@H](C(=O)O)N(C)Cc1cc(C2CC2)[nH]n1	95361231	BYGZZUIIUDGNJZ-MRXNPFEDSA-N	299.374	2.853	0	50	CFAA	
CC(=O)c1ccc(NC(=O)N[C@@H]2CCSC2)cc1	95511716	JMVUDVOZLMUXAT-GFCCVEGCSA-N	264.350	2.516	0	50	CFAA	
O=C1COc2c(cc(Br)cc2C(F)(F)F)N1	334163836	MIOKPGIGHPAXBJ-UHFFFAOYSA-N	296.042	2.799	0	50	CFAA	
CCCCSc1nc(N)cc(NC[C@H]2CCCCO2)n1	95358299	KUIGLZBZWMGIES-LLVKDONJSA-N	296.440	2.932	0	50	CFAA	
CC(=O)c1ccc(N2CCOCC2)c(-c2c(C)n[nH]c2C)c1	96167131	IEZMOEUDFBEOBR-UHFFFAOYSA-N	299.374	2.733	0	50	CFAA	
Cc1ccc(NC(=O)NCc2n[nH]c3c2CCC3)cc1	97179307	DHOVSHCWPFJQJI-UHFFFAOYSA-N	270.336	2.529	0	50	CFAA	
CCC[C@]1(CC)NC(=O)N(c2ccc(F)cc2)N1	334160753	LQZDTFNRQHLYKC-CYBMUJFWSA-N	251.305	2.766	0	50	CFAA	
O=C1c2ccccc2[C@H](O)N1Cc1c[nH]c2ccccc12	334163123	MCIGHBAQPXWSDJ-INIZCTEOSA-N	278.311	2.815	0	50	CFAA	
CC[C@@H](O)Cn1nc(C)nc1-c1ccc(SC)cc1	95504708	MUOXOGBUVFDSLP-GFCCVEGCSA-N	277.393	2.746	0	50	CFAA	
Cc1ccc([C@H](CNc2nnc(C3CCC3)o2)N(C)C)o1	95390091	DHIDCESAFFPUGE-LBPRGKRZSA-N	290.367	2.953	0	50	CFAA	
Cc1nc(C2CC2)ncc1C(=O)NCc1ccsc1	97797479	JVVCTWCUVKQKFY-UHFFFAOYSA-N	273.361	2.654	0	50	CFAA	
COC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1OC	97757087	PLTOMLJZVKLKIB-UHFFFAOYSA-N	281.308	2.829	0	50	CFAA	
c1cc2c(c(-c3ccc(N4CCCC4)nn3)c1)OCC2	97815420	ABNYBFJZLNVSNS-UHFFFAOYSA-N	267.332	2.679	0	50	CFAA	
CC1(C)CC(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC(C)(C)N1	243442567	NCPZYLPNNMFMPJ-SGMGOOAPSA-N	278.440	2.848	0	50	CFAA	
O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cn1	182635192	KYMVFRMNCGPRKS-UHFFFAOYSA-N	299.349	2.620	0	50	CFAA	
CCn1cc(C(=O)NC2(CO)CCCC2)c2ccccc21	182730201	BNESQQCNUCFRDL-UHFFFAOYSA-N	286.375	2.696	0	50	CFAA	
O=C(O)[C@@H]1CCN(C(=O)c2cc3cccc(Cl)c3o2)C1	299742777	KFQPSCMWVLBJSN-SECBINFHSA-N	293.706	2.633	0	50	CFAA	
Cn1nc(CN[C@H]2CCSC2)c2c(Cl)cccc21	534590918	LSTGBRNWXTYRPP-VIFPVBQESA-N	281.812	2.822	0	50	CFAA	
Cc1nc(C)c(C(=O)N=c2cc(C(C)(C)C)o[nH]2)s1	1940193605	MDQVFNXFCUOGRH-UHFFFAOYSA-N	279.365	2.720	0	50	CFAA	
CCCOc1ccc(C(=O)Nc2ccnc(O)c2)cc1	1940196549	RQQJGKIPTZNLOQ-UHFFFAOYSA-N	272.304	2.828	0	50	CFAA	
CC(C)c1noc(C2CCN([C@@H]3CCSC3)CC2)n1	822281426	NRQCHKWOKHZVGA-GFCCVEGCSA-N	281.425	2.878	0	50	CFAA	
CCSc1ccccc1NC(=O)Cn1ccnc1C	823426683	AIRZWKMROTZMSS-UHFFFAOYSA-N	275.377	2.942	0	50	CFAA	
C[C@@H]1CNc2c(Nc3ncnc4ccsc34)cnn2C1	585136501	IKPNMYPYDOMERY-MRVPVSSYSA-N	286.364	2.693	0	50	CFAA	
COc1ncc(CN2CCc3ccc(F)cc3[C@H]2C)cn1	824851798	IECQKZBVNYKYNQ-LLVKDONJSA-N	287.338	2.744	0	50	CFAA	
CCc1nc(-c2ccc(F)c(C)c2)n(CC(C)(C)O)n1	823562728	PEGXIPDQNPHBSM-UHFFFAOYSA-N	277.343	2.726	0	50	CFAA	
CC1=NO[C@@](C)(C(=O)N(C)Cc2[nH]c3ccccc3c2C)C1	584887735	XRSINQLOIIMZJU-QGZVFWFLSA-N	299.374	2.990	0	50	CFAA	
c1cncc(CC2CCN([C@H]3CCSC3)CC2)c1	670458833	OLQGUDAZAKUOHR-HNNXBMFYSA-N	262.422	2.842	0	50	CFAA	
C[C@@H](CO)C1CCN(Cc2ccc(Cl)o2)CC1	584886246	KQPGYZDKDAEXQX-JTQLQIEISA-N	257.761	2.773	0	50	CFAA	
C=CC(=O)N(Cc1cnsc1)[C@H](C)C(F)(F)F	1875388376	YTSBDMQGVRWGRW-SSDOTTSWSA-N	264.272	2.609	0	50	CFAA	
Cc1[nH]ccc1C(=O)Nc1cccc(-c2nncn2C)c1C	952980766	XWUDROIRFPROSZ-UHFFFAOYSA-N	295.346	2.679	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCc2ccc(F)cc2)n1	952962344	DQQIMZXBTSHMRD-ZDUSSCGKSA-N	275.371	2.860	0	50	CFAA	
CCc1nc(CN2CC3(CCC3)C[C@H]2CC(=O)O)cs1	1776985048	QCEZVZGAXHQOAJ-GFCCVEGCSA-N	294.420	2.925	0	50	CFAA	
CCO[C@@H]1C[C@H](Nc2nc3ccccc3o2)[C@@]12CCCO2	273488794	LXCCOBAJJFPTJH-LZWOXQAQSA-N	288.347	2.966	0	50	CFAA	
CCC1(S(=O)(=O)NC(=O)[C@H]2C[C@@H]2C2CCCCC2)CC1	408491378	GZVYTSHVQIJUEK-OLZOCXBDSA-N	299.436	2.591	0	50	CFAA	
CCCCCNC(=O)c1nc(F)ccc1Br	408517991	RENOZYSOLYBNOM-UHFFFAOYSA-N	289.148	2.903	0	50	CFAA	
CC(C)[C@H]1C[C@H](CNCc2ccc(C(=O)O)cc2)CCO1	170090909	QRKPZWWMEJHJNF-GDBMZVCRSA-N	291.391	2.926	0	50	CFAA	
CC(C)CC[C@@H]1CCC[C@@H]1NCCCN1CCOCC1	170669121	VKBMUELRTGUGJH-IRXDYDNUSA-N	282.472	2.903	0	50	CFAA	
CC[C@H](C(=O)NCc1nc2cccnc2[nH]1)c1ccccc1	170606177	QSBQOTDSHFAFNY-ZDUSSCGKSA-N	294.358	2.768	0	50	CFAA	
C[C@@H](NC(=O)N1CC(C2CCC2)C1)c1nccs1	585083045	YFWFAHDFOKPPKN-SECBINFHSA-N	265.382	2.646	0	50	CFAA	
COCC1(C)CCN(Cc2ccc(C(=O)O)c(F)c2)CC1	565249789	IPHUFBKOXKDFHE-UHFFFAOYSA-N	295.354	2.772	0	50	CFAA	
Cc1ccc([C@@H](C)CCN2CCNC(=O)C23CCCC3)o1	1506408359	RUNBNWARDPVONJ-ZDUSSCGKSA-N	290.407	2.826	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)c1cc[nH]c1C	1529144099	JPELITPBTAKLHI-UHFFFAOYSA-N	260.341	2.880	0	50	CFAA	
O=C(Cc1ccc(F)c(F)c1)Nc1ccncc1F	123096945	SEZGREMHMKNKJN-UHFFFAOYSA-N	266.222	2.680	0	50	CFAA	
CCCCC(=O)/N=c1/[nH]c2ccc(F)cc2s1	2227197	MGIGGZIXSCYBRQ-UHFFFAOYSA-N	252.314	2.986	0	50	CFAA	
COCCOC(=O)Nc1ccc(Br)cc1	2147073	WLIJVMOCHPLOIZ-UHFFFAOYSA-N	274.114	2.644	0	50	CFAA	
CCCn1c2ccc(C)cc2c2nnc(S)nc21	5822856	XYQNZKJFVKLKFG-UHFFFAOYSA-N	258.350	2.987	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)C1CCOCC1)C[C@H](C)O2	12325605	KKZJIYIOJPNCSH-ZDUSSCGKSA-N	289.375	2.531	0	50	CFAA	
COCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1	12429531	LZQPSFPIQRDONR-GFCCVEGCSA-N	297.345	2.782	0	50	CFAA	
COc1ccccc1[C@@H]1NCC[C@]2(O)CCCC[C@@H]12	16032411	DWFHSNCUMBKUCN-CWRNSKLLSA-N	261.365	2.651	0	50	CFAA	biogenic,in-vitro
COC(=O)c1c(C)[nH]c(C(C)=O)c1-c1ccccc1	16577122	UPMKKHLUAFZLBT-UHFFFAOYSA-N	257.289	2.979	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Cl)s2)C[C@@H](C)O1	16605663	HDHCPZMQYTZELD-OCAPTIKFSA-N	259.758	2.651	0	50	CFAA	
CCNC(=O)C1CCN(Cc2cccc(Cl)c2)CC1	16606683	JAVTUWWBUHAWDY-UHFFFAOYSA-N	280.799	2.688	0	50	CFAA	
Fc1ccc(F)c(-n2ccnc2-c2cnn3cccnc23)c1	1857704062	BUBYIVHLJUHZRG-UHFFFAOYSA-N	297.268	2.860	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1	238852497	GHOCRGGRRGZNJN-MCIONIFRSA-N	273.332	2.545	0	50	CFAA	in-vitro
Cc1c[nH]cc1C(=O)N[C@H](c1ccccc1)C(C)(C)CO	408522290	GYCJTWZITZVANM-OAHLLOKOSA-N	286.375	2.813	0	50	CFAA	
C[C@@]1(O)CCOC2(CCN(CC3CCCCC3)CC2)C1	1704337344	ZZEOMARAZBSBQX-MRXNPFEDSA-N	281.440	2.963	0	50	CFAA	
CC(C)c1cncc(NC(=O)[C@@H]2CC[C@H](C(=O)O)C2)c1	907885024	AFRLCNOAFXKXES-MNOVXSKESA-N	276.336	2.644	0	50	CFAA	
C=CC(=O)N1C[C@H](c2cccc(F)c2)OCC1(C)C	1120461227	YVADLWUZUPPWDT-CYBMUJFWSA-N	263.312	2.690	0	50	CFAA	
O=C(c1cc2ncccc2o1)N1CCC[C@H]1c1ncc[nH]1	935208248	WUCUJCGQNFZPDV-NSHDSACASA-N	282.303	2.528	0	50	CFAA	
Cc1ccc(C2=NO[C@@H](CNc3ccc(C)nn3)C2)cc1	853570089	AXTFBKLBHBXKAG-CQSZACIVSA-N	282.347	2.699	0	50	CFAA	
C[C@H](c1ccccc1Cl)N(C)C(=O)[C@H]1CC[C@@H](N)C1	227809427	DWCYFNLCZPETNG-GRYCIOLGSA-N	280.799	2.987	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C[C@H](O)COCc1ccccc1	4031275	NQORPPOOEJKAEV-INMHGKMJSA-N	277.408	2.827	0	50	CFAA	
O=C(NCc1cccs1)[C@H]1C2CCC(CC2)[C@H]1C(=O)O	6699139	VJHSXLFZVXIECZ-XYJRBWASSA-N	293.388	2.501	0	50	CFAA	
Cc1nnc(CN2CC[C@@H]2c2ccc(F)cc2)s1	299759075	NMEFAYVKUBWPKM-GFCCVEGCSA-N	263.341	2.933	0	50	CFAA	
C(=C/c1ccccc1)\CN1CC[C@@H](N2CCCC2)C1	66156649	FOOKWTGDDDQOCZ-RCMYXZNBSA-N	256.393	2.870	0	50	CFAA	
CO[C@@H]1CC[C@H](C)N(c2cc(Cl)c3cnn(C)c3n2)C1	894940830	WSEQQKWEZOUYTP-VHSXEESVSA-N	294.786	2.625	0	50	CFAA	
O=C1OC[C@@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1	388659	HVDGDHBAMCBBLR-RHSMWYFYSA-N	298.338	2.672	0	50	CFAA	endogenous,in-man
Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21	265501	COBBNRKBTCBWQP-UHFFFAOYSA-N	279.295	2.934	0	50	CFAA	endogenous,in-man
O[C@@H]1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1	448051	SZWQTUDQCUAWBA-SNVBAGLBSA-N	274.751	2.795	0	50	CFAA	aggregator
CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1cccc(F)c1	2385935	ZKVPDNJRPDEQCZ-LBPRGKRZSA-N	297.326	2.736	0	50	CFAA	
CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	3592562	BOXWHQWDUBNHQB-UHFFFAOYSA-N	294.354	2.892	0	50	CFAA	
Cc1ccnc(NC[C@@H](O)COc2ccc(Cl)cc2)c1	4756087	LHQUTNOYMLODJZ-CYBMUJFWSA-N	292.766	2.895	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)NC[C@@H]1CCCO1	6698988	MLKFEJKEXOJFPJ-JTQLQIEISA-N	284.743	2.649	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)N[C@@H](C)C(C)(C)C)C1	6729658	RFMRDIWZFWOEGI-RWMBFGLXSA-N	281.396	2.984	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc(F)cc1)[C@H]1CCCO1	6730070	IHMKNVSIFSXTEP-BXKDBHETSA-N	252.289	2.515	0	50	CFAA	
C[C@@H]1C[C@@H](N2CCC[C@H]2c2ccsc2)C(=O)O1	247831441	LKUAXKZHHPOXPC-ADEWGFFLSA-N	251.351	2.589	0	50	CFAA	
COC(=O)[C@](Cl)(c1ccc(O)cc1)C(F)(F)F	3622893	IYWUFBFKKKLYDL-SECBINFHSA-N	268.618	2.562	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NCCO[C@H]1CCCCO1	348471938	VWYFIAJFFFNVQW-MJBXVCDLSA-N	273.442	2.793	0	50	CFAA	
CN(C)C1CCC(N[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)CC1	252549111	QVGKBBQQCDHIST-SWHNLWLKSA-N	292.467	2.797	0	50	CFAA	
CC/C=C(\C)C(=O)N1C[C@H](O)C[C@H]1c1ccc(F)cc1	254738690	HBJYYCUJAZYEJA-FGMJHVKOSA-N	277.339	2.816	0	50	CFAA	
C[C@H]1C[C@H]1NC(=O)Nc1cccc(C(F)(F)F)n1	123709723	NFWGJILFXNGWNO-NKWVEPMBSA-N	259.231	2.630	0	50	CFAA	
Cc1cc(N2C[C@@H]3CCN(C)[C@@H]3C2)c2ccccc2n1	77524091	YHQBTXMHKQBDIM-SUMWQHHRSA-N	267.376	2.684	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](C(=O)N2CC(OC(F)F)C2)C1	437555349	IKKSRZGGOPBJPO-MYJAWHEDSA-N	261.312	2.509	0	50	CFAA	
O=C(O)c1cc2ccc(Br)cc2cn1	72194472	OTFHFFYMJNOJCX-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
Cn1ncc2c(NCC(F)(F)F)nc(C3CCCC3)nc21	72432906	RSCWFAMPCHMEOW-UHFFFAOYSA-N	299.300	2.995	0	50	CFAA	
CC(C)(C)OC(=O)N1C(=O)C[C@@H]1c1ccsc1	218915579	YLFSJYLXQWHORX-SECBINFHSA-N	253.323	2.957	0	50	CFAA	
Cc1noc(C)c1CN(C)c1ccc2cc[nH]c2n1	72135607	RHGFKBVNOUDBKQ-UHFFFAOYSA-N	256.309	2.804	0	50	CFAA	
CC(=O)n1nc(-c2ccccc2)c2c1CCCC2=O	72406673	RSOHSUXGEUSUGM-UHFFFAOYSA-N	254.289	2.729	0	50	CFAA	
O=C(O)[C@@H]1[C@@H]2[C@H]1c1ccccc1N2C(=O)c1ccccc1	71772291	CDBQMKCNRLSJQJ-KKUMJFAQSA-N	279.295	2.514	0	50	CFAA	
FC1(F)CCN(Cc2cncc(Br)c2)C1	219744535	JQDWDQIPRYTKAZ-UHFFFAOYSA-N	277.112	2.685	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CC[C@H](C(=N)O)C2)c2c1CCC2	333560705	WGHWVRSPLARFOB-NWDGAFQWSA-N	286.375	2.917	0	50	CFAA	
CN(C(=O)c1cccc2cccnc12)[C@@H]1CCN(C2CC2)C1	334481008	VPXBQNBYTMXXNM-OAHLLOKOSA-N	295.386	2.544	0	50	CFAA	
O=C(NC1CCCC1)N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1	220434063	ABEMJSDCJKPELM-FZKCQIBNSA-N	292.423	2.822	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C2CCC1CC2	920933851	NMCURNMVMZSUTG-UHFFFAOYSA-N	251.717	2.894	0	50	CFAA	
CC[C@H](c1ccc(C)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	239173604	OGPMHIVGCUKUGV-OXGONZEZSA-N	299.370	2.609	0	50	CFAA	
Cc1ccccc1[C@@H](C)CC(=O)N1CCC[C@@H]1C(=O)O	237324217	XSZSPUUZPJKFHZ-GXTWGEPZSA-N	275.348	2.564	0	50	CFAA	
CCC(CC)CNC[C@H]1COc2ccccc2C1=O	96026759	AZQKLDGBETYZQU-ZDUSSCGKSA-N	261.365	2.904	0	50	CFAA	
CCOc1ccc([C@@H](CC)NC(=O)c2ccnnc2)cc1	823374714	CRBUKVJAFKCDRW-OAHLLOKOSA-N	285.347	2.756	0	50	CFAA	
CS[C@@H](C)C(=O)NCC1(N2CCCCC2)CCCC1	670438244	LWRKHGFJNJITPJ-ZDUSSCGKSA-N	284.469	2.653	0	50	CFAA	
OCCCCCCN1CC(Oc2cccc(Cl)c2)C1	670449490	TWWYMIYMUIVDAC-UHFFFAOYSA-N	283.799	2.956	0	50	CFAA	
Cc1cc(CN2CCCC[C@H]2c2ncccn2)on1	952883384	WHUUZZONDUOKAT-ZDUSSCGKSA-N	258.325	2.500	0	50	CFAA	
C[C@@H](CN1Cc2cccc(-c3nn[nH]n3)c2C1)C1CCC1	1875330968	JUGXCHWDLIFTQH-NSHDSACASA-N	283.379	2.619	0	50	CFAA	
CC(C)=CCN1CCC[C@H](CNC(=O)C2CCC2)C1	952961906	NSAJUOIVTJHGKN-CQSZACIVSA-N	264.413	2.581	0	50	CFAA	
Cc1cc2cc(NC(=O)[C@@H](C)Cn3cncn3)ccc2o1	952974055	IACMPSILHNMWLL-JTQLQIEISA-N	284.319	2.608	0	50	CFAA	
C[C@H](C[C@@H](C)SC1CCCCC1)NC1(C(N)=O)CC1	888096125	LBSBOZJHQQJHOI-VXGBXAGGSA-N	284.469	2.827	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	245227328	BZMMBPZFUAQIOD-JAYDOHCTSA-N	279.380	2.523	0	50	CFAA	
Cc1ccc([C@H]2OCCC[C@H]2CNCCC(=O)O)cc1	1776003656	CIBJQOPDNSSEPL-GOEBONIOSA-N	277.364	2.527	0	50	CFAA	
COc1ccccc1-c1cn(Cc2cc(C3CC3)no2)nn1	899732369	DYQMZWJGNHQRSM-UHFFFAOYSA-N	296.330	2.867	0	50	CFAA	
CCc1ccc(CNC[C@H]2CC[C@@H](c3nc(C)no3)O2)o1	275232241	DKXXYUVKMIABFK-KGLIPLIRSA-N	291.351	2.543	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC[C@H]1CC=CCC1	275364632	WDRJLZMWICZMFL-ZOBUZTSGSA-N	289.423	2.813	0	50	CFAA	
OCC1(Cc2ccccc2)CCN(CC(F)(F)F)CC1	277827752	RIMNRUCQWQVUCK-UHFFFAOYSA-N	287.325	2.866	0	50	CFAA	
Cc1csc2c(N3CCN4CCCC[C@@H]4C3)ncnc12	189976901	DXNQDWWBTWMUBJ-GFCCVEGCSA-N	288.420	2.674	0	50	CFAA	
CSC1(CNCc2cnn(-c3ccccc3)c2)CC1	193659695	BHIIJCRDCFUJIG-UHFFFAOYSA-N	273.405	2.858	0	50	CFAA	
Cc1ncsc1CN(C)[C@H](C(=O)O)c1ccccc1F	572413797	UYKQZTQYZQXDID-ZDUSSCGKSA-N	294.351	2.848	0	50	CFAA	
NCC[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1	70073980	UQRYBSNSHPAMPR-JTQLQIEISA-N	273.302	2.666	0	50	CFAA	
CC[C@@H]1OCC[C@H]1C(=O)Nc1nc(-c2ccc[nH]2)cs1	796033583	RLHKZSMXUOCKBD-SKDRFNHKSA-N	291.376	2.892	0	50	CFAA	
C[C@H]1C[C@H](CNC(=O)N2CCC(=C(F)F)CC2)CCO1	1615572376	XUMCMFGGMUGIJB-WDEREUQCSA-N	288.338	2.758	0	50	CFAA	
CCn1ccnc1-c1nccn1-c1ccc2nc(C)[nH]c2c1	1772812572	NMFCUFNOBXREFS-UHFFFAOYSA-N	292.346	2.940	0	50	CFAA	
C[C@@H](Nc1nnc(CN(C)C)o1)c1ccc(Cl)cc1	1772701043	IYQUPKTWNQSZJK-SECBINFHSA-N	280.759	2.958	0	50	CFAA	
Brc1ccccc1OCCCn1cncn1	5013454	VDEGIWMZTQNEQO-UHFFFAOYSA-N	282.141	2.510	0	50	CFAA	
C[C@@H](C1CC1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1	5734740	UFNOUKDBUJZYDE-NHYWBVRUSA-N	291.782	2.865	0	50	CFAA	in-vitro
COc1ccc(NC(=S)N2C[C@H](C)O[C@H](C)C2)cc1	13828236	MEYRLOOKZPHAIS-PHIMTYICSA-N	280.393	2.501	0	50	CFAA	
CCC(=O)NCc1cccnc1Oc1ccccc1OC	15063519	LBMWAMQEMKFKTL-UHFFFAOYSA-N	286.331	2.909	0	50	CFAA	
CCc1noc(C)c1NC(=O)C[C@H](C)C1CCNCC1	125477447	YIRFHBBIRRNRLO-JTQLQIEISA-N	279.384	2.510	0	50	CFAA	
c1cc2c(cc1-c1noc([C@H]3CCCOC3)n1)CCO2	154898998	NZXUNNICGPEJDH-LBPRGKRZSA-N	272.304	2.566	0	50	CFAA	
CC1(C)CN(C(=O)OCc2ccccc2)CCC1=O	164362763	QHCSLEQTUOGKAJ-UHFFFAOYSA-N	261.321	2.624	0	50	CFAA	in-vitro
CCOc1ccccc1OCCOCCN[C@@H](C)CC	3001168	GUNLAVLAQSULAY-AWEZNQCLSA-N	281.396	2.869	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCC(=O)N1C	905041645	JSRJSHQEGJJNGO-LBPRGKRZSA-N	280.755	2.598	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)NC1CCCCC1	369980	HLNZLRJBWHJAJM-UHFFFAOYSA-N	262.309	2.870	0	50	CFAA	
CC(C)[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCCO1	262944139	ALNZDKWSKFRVLO-HNNXBMFYSA-N	277.364	2.632	0	50	CFAA	
Cc1ccsc1CN[C@H]1CCCN(c2ncccn2)C1	55385015	XJGNTRBUFSRGQB-ZDUSSCGKSA-N	288.420	2.605	0	50	CFAA	
CC(=O)c1ccc(-c2cccc(CC(=O)O)c2)nc1	2100545354	QOGSWAIDECSLCI-UHFFFAOYSA-N	255.273	2.578	0	50	CFAA	
Cc1nnsc1C(=O)N[C@@H]1CC12CCC(F)(F)CC2	2325751326	USZGYOOFGNORRC-MRVPVSSYSA-N	287.335	2.544	0	50	CFAA	
O=C(Nc1cc(-c2ccnn2C2CC2)ccn1)C1CC1	2325778046	YUSKDYJICWALGB-UHFFFAOYSA-N	268.320	2.629	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1COc2ccccc2O1	130480	SJBLZFFFAAMGOF-OAHLLOKOSA-N	269.300	2.774	0	50	CFAA	
CCOC(=O)C1(C(=O)OCC)C[C@H]1c1ccc(Cl)cc1	167444	WHGBMFXPDCARTE-LBPRGKRZSA-N	296.750	2.940	0	50	CFAA	
CC(=O)Oc1ccc2nc(Cc3ccccc3)oc(=O)c2c1	289472	IVRVIBVIOFFEMD-UHFFFAOYSA-N	295.294	2.704	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)Nc1nccs1	437795	FHDOBWGTTQAZMY-NSHDSACASA-N	262.334	2.939	0	50	CFAA	
Cc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1	616167	RLMDHZHCYICOEW-UHFFFAOYSA-N	292.342	2.719	0	50	CFAA	
COC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2	2734150	YQSPUFXMVDAIMM-UHFFFAOYSA-N	282.365	2.684	0	50	CFAA	
COC[C@@]12COC[C@@H]1CN(CCCCc1ccccc1)C2	2356152021	MWLKAXBVWWSWDN-ROUUACIJSA-N	289.419	2.604	0	50	CFAA	
CC(C)NC[C@@H](O)COCCC12CC3CC(CC(C3)C1)C2	3864496	BCEGKGJNDVLJTP-AWDGRILASA-N	295.467	2.968	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	4134012	PVYMNIJDLNZWFT-STQMWFEESA-N	273.332	2.909	0	50	CFAA	
CCc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)s1	6732052	QCYSGNVJJIURMP-GXSJLCMTSA-N	253.367	2.608	0	50	CFAA	
CCOc1cc(C)c(Cl)cc1S(=O)(=O)NC(C)C	6744404	ATEWRPHECIVOHF-UHFFFAOYSA-N	291.800	2.734	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@H](C)[C@@H]1C	416081602	WMLLBYJVNXKLIG-IJLUTSLNSA-N	271.364	2.608	0	50	CFAA	
O=C1CCCc2nc3c(cc21)[C@@H](O)Oc1ccccc1-3	1399613	JSIPAJVRNIRAKZ-INIZCTEOSA-N	267.284	2.651	0	50	CFAA	
Cn1c(SCc2ccccc2)nnc1C1CCNCC1	20872183	BLANWKOWKNXZGS-UHFFFAOYSA-N	288.420	2.574	0	50	CFAA	
CC(=O)N[C@H]1C(=O)N(Cc2ccc(C)cc2)c2ccccc21	101134710	CZSUFSHBABRAEC-QGZVFWFLSA-N	294.354	2.719	0	50	CFAA	
Cc1noc(C)c1CC(=O)N[C@H](C)CCc1ccccc1	25011788	QBFMXPZYGAUYAM-GFCCVEGCSA-N	286.375	2.971	0	50	CFAA	
CC(C)OCC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1	67786960	LFHOPFKQYSCMRF-AWEZNQCLSA-N	297.782	2.665	0	50	CFAA	
C[C@@H](C(=O)N(C)Cc1cc2ccccc2o1)c1ccnn1C	421510434	SLNRDRCKAVGMNX-GFCCVEGCSA-N	297.358	2.928	0	50	CFAA	
CCCOc1ccc(Cl)cc1Cn1cnnc1	65425442	SVGBKVLVQXESJD-UHFFFAOYSA-N	251.717	2.769	0	50	CFAA	
CCC1=NO[C@H](CNc2cc(C(C)C)nc(C)n2)C1	65381759	XAEBIHHLNLWTPE-LBPRGKRZSA-N	262.357	2.875	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCC[C@@H](n2cccn2)C1	229422514	WVPFLQIZNWIZIA-BRWVUGGUSA-N	295.386	2.850	0	50	CFAA	
NC(=O)c1cc2c(nc1/C=C/c1ccccc1)CCC2	65465826	BLDGVZGXLDJATF-MDZDMXLPSA-N	264.328	2.840	0	50	CFAA	
Cc1nc(CSc2ccc3ccccc3n2)n[nH]1	488232315	LWZWBRALZRZDKW-UHFFFAOYSA-N	256.334	2.954	0	50	CFAA	
O=C1O[C@@H](O[C@@H]2OC(=O)c3ccccc32)c2ccccc21	1861874	LTOWYDKNFDNQTL-HOTGVXAUSA-N	282.251	2.741	0	50	CFAA	biogenic
C[C@H](Cc1cnccn1)N(C)Cc1ccc(Cl)o1	215468019	UFIPAPSCCOXKNQ-SNVBAGLBSA-N	265.744	2.786	0	50	CFAA	
COc1cc(C(=O)N2CCC[C@H]2c2cccs2)on1	154572742	TWGUKBCMLFQLDA-VIFPVBQESA-N	278.333	2.722	0	50	CFAA	
O=C(O)c1ccc(OC(F)(F)C(F)(F)F)cc1	32625268	SUTOUQPTCJCIKM-UHFFFAOYSA-N	256.126	2.919	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)N1CCNCC1	237791481	APNQIONQZPVORK-NWDGAFQWSA-N	299.201	2.529	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@@H](CC(F)(F)F)C1	122661994	RZNTYDWWZLZMPC-QMMMGPOBSA-N	281.274	2.765	0	50	CFAA	
O=C(NCCOc1ccccc1Cl)c1ccco1	72115863	AIZHPEAWJGSKBJ-UHFFFAOYSA-N	265.696	2.742	0	50	CFAA	
CC(C)c1cc(NCCc2cscn2)n2nccc2n1	72409141	MAZLJXYJNVUZPQ-UHFFFAOYSA-N	287.392	2.964	0	50	CFAA	
C[C@@H]1CCN(C(=O)N2CC(C)(C)[C@H]2c2ccncc2)C1	335307525	WELVTKNLNQWQRX-TZMCWYRMSA-N	273.380	2.926	0	50	CFAA	
CC(C)Cc1nnc2sc([C@H]3CCCCO3)nn12	71388599	TXCRARJTSCAUGG-SECBINFHSA-N	266.370	2.626	0	50	CFAA	
Cc1csc([C@H](C)CNC(=O)C2CC=CC2)n1	185990878	VKOCESRREAFEQV-SECBINFHSA-N	250.367	2.637	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@H](O)[C@@H]2O	44963239	PROQIPRRNZUXQM-ZXLDYLNASA-N	288.387	2.580	0	50	CFAA	in-vitro
C[C@@H]1CCCN(C)N1C(=O)c1cc(F)ccc1Cl	199301441	GDMSOBFNIRNLKH-SECBINFHSA-N	270.735	2.950	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1	194968826	HLJKRIXZNFEPGZ-CHWSQXEVSA-N	274.295	2.716	0	50	CFAA	
CC(=O)Nc1cc(F)c(Br)cc1F	228894507	DNRBTECPJLQZPJ-UHFFFAOYSA-N	250.042	2.686	0	50	CFAA	
CCC[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H]1N(C)C	82092524	QBMKKISLIRQAIY-IAQYHMDHSA-N	296.361	2.767	0	50	CFAA	
Cc1cccc(C2=NCCSc3c2c(C)nn3C)c1	96027653	PVERHXPEAWDBEJ-UHFFFAOYSA-N	271.389	2.980	0	50	CFAA	
CCCCc1c(C)nc(N)nc1NCCc1cscn1	95384864	HAGXSKQZAFPEQW-UHFFFAOYSA-N	291.424	2.821	0	50	CFAA	
CCO[C@H](C)C(=O)N1c2ccccc2N(C)CC[C@H]1C	248124989	LLAWJBOLEXKRKP-CHWSQXEVSA-N	276.380	2.673	0	50	CFAA	
c1coc(-c2noc(CCn3cnc4ccccc43)n2)c1	340661688	XRMRYSVSJOXRPK-UHFFFAOYSA-N	280.287	2.922	0	50	CFAA	
CC1(CO)CCN(c2ncnc3cc(F)c(F)cc23)CC1	184150658	QSQHIRAAYSYOTG-UHFFFAOYSA-N	293.317	2.507	0	50	CFAA	
Cc1ccccc1CC1(NC(=O)C[C@@H]2CCOC2)CC1	534657491	JDZJIWZTIMBUOV-AWEZNQCLSA-N	273.376	2.613	0	50	CFAA	
CCOC(=O)c1cc(F)c(F)c(Br)c1	261172072	AKSBJENFGXZCPN-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
CC[C@H](NC(=O)CCc1cc(Cl)no1)c1ccccn1	534586337	ICNSYCASLUGYMS-NSHDSACASA-N	293.754	2.923	0	50	CFAA	
c1cc(CN2C[C@H]3CC[C@H]2C3)cc(Cn2cccn2)c1	829065048	ZTOHCQXBFZUEDE-IRXDYDNUSA-N	267.376	2.916	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCCN(C2CCCCC2)CC1	584901165	OIEYCZTYLGHUBN-UHFFFAOYSA-N	289.423	2.804	0	50	CFAA	
CCCCc1onc(-c2nccs2)c1C(=O)O	675057802	PORUUICTGYLCIQ-UHFFFAOYSA-N	252.295	2.839	0	50	CFAA	
COCCNC(=S)Nc1ccc(C)c(Cl)c1	2809049	JDDVMISOAAIKKX-UHFFFAOYSA-N	258.774	2.581	0	50	CFAA	
O[C@@]1(c2ccccc2)CCN(Cc2ccc3c(c2)CCO3)C1	670474305	ZRIPFDDUVFBSRS-IBGZPJMESA-N	295.382	2.715	0	50	CFAA	
CCOc1cc(Br)ccc1C(=O)NC(C)C	65337026	AYTHWRLTUXEHPL-UHFFFAOYSA-N	286.169	2.986	0	50	CFAA	in-vitro
Cc1cn2c(-c3noc([C@@H](O)C4CC4)n3)c(C)nc2s1	1875286599	WXXGBDYDMYMKNS-JTQLQIEISA-N	290.348	2.506	0	50	CFAA	
CCCNC(=O)c1ccc(C)c(NC(=O)[C@H]2CC23CC3)c1	952962390	CTKRZWNVLVPSKL-CYBMUJFWSA-N	286.375	2.873	0	50	CFAA	
CC[C@@H](OC)C(=O)Nc1ccccc1Cn1ccnc1C	952971466	SIGUGUMTUNFLLG-OAHLLOKOSA-N	287.363	2.603	0	50	CFAA	
CC(C)ONC(=O)C(C)(C)[C@@H]1CCC[C@H](C(F)(F)F)N1	1332006473	FIJPDGLSFIHANX-VHSXEESVSA-N	296.333	2.542	0	50	CFAA	
Oc1ncc(CN2CCCC[C@@H]2C2(O)CC2)c2ccccc12	1413013044	XDICIRZZELGHAR-MRXNPFEDSA-N	298.386	2.820	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)c(C)o1	1565530602	RUFQTKPLBOESAT-CABCVRRESA-N	278.396	2.555	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)Cc1ccc(Cl)c(F)c1	86802892	SROHHQKMSRISLE-NSHDSACASA-N	259.708	2.774	0	50	CFAA	
NC(=O)c1cccc(CCN[C@H]2CCC23CCCC3)c1	189161268	XOCTVQBUZKXWKB-HNNXBMFYSA-N	272.392	2.640	0	50	CFAA	
Cn1cnc2cccc(-c3nc(C(C)(C)C)no3)c21	585133742	SVCUVOFHGKFDPR-UHFFFAOYSA-N	256.309	2.921	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C(=O)Nc2cnns2)cs1	192372712	INGDJMNPEVGRNV-VIFPVBQESA-N	295.393	2.672	0	50	CFAA	
Cn1cc([C@@H]2OCCC[C@H]2CNc2ncccc2F)cn1	656771946	IYSXHCWSNOMVAQ-SMDDNHRTSA-N	290.342	2.534	0	50	CFAA	
Fc1cnccc1N1CCCN(Cc2cccs2)CC1	1506418028	UMWQIUBGXHUGEN-UHFFFAOYSA-N	291.395	2.995	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)c1scnc1C	1529119750	KVGCLMYFXKXOOS-UHFFFAOYSA-N	264.354	2.619	0	50	CFAA	
Cc1ccc(C)c(CC(=O)NC[C@@H]2CC2(F)F)c1	1857696336	WMTFXRHSAYYIDV-LBPRGKRZSA-N	253.292	2.617	0	50	CFAA	
O=C(NCc1ccco1)c1cccc(Br)c1	320172	IJKKCHLTWZPXIB-UHFFFAOYSA-N	280.121	2.972	0	50	CFAA	in-vitro
Cc1c(F)cccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	620551	AVXROKPROSLEOP-QWRGUYRKSA-N	277.295	2.740	0	50	CFAA	
FC(F)(F)C1(c2noc(CCc3cnccn3)n2)CCC1	1615571411	LCWMOSHRIFOLOP-UHFFFAOYSA-N	298.268	2.629	0	50	CFAA	
C[C@@H](C(F)F)S(=O)(=O)N[C@H]1CCCc2ccccc21	1615623241	JEGSAKXCAQWAEU-CABZTGNLSA-N	289.347	2.637	0	50	CFAA	
CC(C)c1cnc(S[C@@H](C(N)=O)C(C)C)n1C1CC1	129088504	LRVCGPCQYFHTKE-GFCCVEGCSA-N	281.425	2.943	0	50	CFAA	
CC[C@@H](O)CCNC(=O)c1cc(F)c(Cl)cc1F	156296366	CLJMAJKSRIPKFM-SSDOTTSWSA-N	277.698	2.509	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)CC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C2	1772819133	FMQUOFKHJVXTCV-YTJZTIKSSA-N	289.419	2.576	0	50	CFAA	
COc1ccc(NC[C@@H](O)COc2ccc(C)cc2)cc1	5588783	ABKBTDHUBCDUBG-OAHLLOKOSA-N	287.359	2.855	0	50	CFAA	
C[C@H]1CCc2sc(C(=O)NC3=NCCS3)cc2C1	5174014	MYFKRZPROPMRDI-QMMMGPOBSA-N	280.418	2.706	0	50	CFAA	
COC(=O)c1cc(C(C)C)sc1NC(=O)[C@H]1CCCO1	12382843	MUDQZHYJOJPPRI-SNVBAGLBSA-N	297.376	2.776	0	50	CFAA	
CCOc1ccc(C(=O)NCc2cccc(C)n2)cc1	19608232	ZIEFOEBLDCRFGA-UHFFFAOYSA-N	270.332	2.719	0	50	CFAA	
CC(=O)Nc1ccc(C(F)(F)C(F)(F)F)nc1	169677482	FTIYUAIKVLBBTH-UHFFFAOYSA-N	254.158	2.694	0	50	CFAA	
CCc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1	450549	WNWHAXWVEYGZNS-KBPBESRZSA-N	273.332	2.855	0	50	CFAA	
O=C(O)CC1CCN(C(=O)OCc2ccccc2)CC1	1420809	BUNUQMSIKUGVKD-UHFFFAOYSA-N	277.320	2.510	0	50	CFAA	in-vitro
Cc1csc([C@H]2COCCN2C(=O)c2ccccc2)n1	120311505	HNYSQFKOGKGBRS-CYBMUJFWSA-N	288.372	2.665	0	50	CFAA	
Cc1coc(C(=O)N[C@@H]2C[C@@H](C(=O)O)c3ccccc32)c1	902018128	RSYOPEWTQHFTAL-CHWSQXEVSA-N	285.299	2.631	0	50	CFAA	
CC(C)[C@@H]1CCCN(C[C@H](O)c2ccccn2)CC1	851773597	WVOUFLIAFWWARZ-ZBFHGGJFSA-N	262.397	2.873	0	50	CFAA	
OCCN(Cc1ccccc1)Cc1cc(F)ccc1F	212864	UBVVSDYWFDOMOU-UHFFFAOYSA-N	277.314	2.959	0	50	CFAA	
CO[C@@]1(C)CCCN(C(=O)c2ccc3[nH]ccc3c2)C1	230280828	UTEVUYKADLMAFI-INIZCTEOSA-N	272.348	2.809	0	50	CFAA	
O=c1c2ccsc2ccn1CCN1CCCCC1	166443584	HPYCHSXISBZJGG-UHFFFAOYSA-N	262.378	2.549	0	50	CFAA	
Cc1ccc(NC(=O)NCC[C@H]2CCCOC2)cc1	299786704	PESOXNNUIOWYND-CYBMUJFWSA-N	262.353	2.933	0	50	CFAA	
C1CCC(c2nc(CNC3CSCCSC3)no2)C1	67907882	USDPVDRPQUHYLP-UHFFFAOYSA-N	299.465	2.665	0	50	CFAA	
CCCc1n[nH]c(=NCC2(COC)CCCC2)s1	534584247	OEYUTNRANGIRHI-UHFFFAOYSA-N	269.414	2.531	0	50	CFAA	
C[C@](O)(CNCc1ccc2c(c1)CCC2)C1CCC1	2325842211	RMCXHUVXIINGEI-KRWDZBQOSA-N	259.393	2.816	0	50	CFAA	
COc1cc2c(-c3ccc4nc(O)[nH]c4c3)cn(C)c2cn1	2325863118	WJIDRWFRYBYZDE-UHFFFAOYSA-N	294.314	2.831	0	50	CFAA	
Cc1cc(=O)oc2cc(O[C@@H]3CCCCC3=O)ccc12	82525	VLZYGOANNLHKCX-CQSZACIVSA-N	272.300	2.992	0	50	CFAA	biogenic
COc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1	104010	YYTAMNASXHFOKH-AWEZNQCLSA-N	254.289	2.549	0	50	CFAA	
CCOc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1	238763	VIVIMYSTLCDLJU-UHFFFAOYSA-N	285.347	2.940	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cc3ccccc3oc2=O)C1	376584	KETSVDDDHPUALS-VXGBXAGGSA-N	285.343	2.911	0	50	CFAA	
O=C(NCc1ccncc1)c1cccc(Br)c1	438804	DIWVVUZYQWJWQN-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
Cc1cc(NC(=O)c2cccc(NC(=O)C(C)C)c2)no1	462978	HKAVJBKJBIXYCW-UHFFFAOYSA-N	287.319	2.830	0	50	CFAA	
COc1cccc(S(=O)(=O)Nc2ccccc2OC)c1	464711	LJZCUADZNSGZHI-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
Cn1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)n1	610476	PVROAPTWRPILAR-UHFFFAOYSA-N	268.679	2.857	0	50	CFAA	
O=S(=O)(NCc1ccccc1)c1cccc(Cl)c1	3289724	BQZRGQCTSXEEFW-UHFFFAOYSA-N	281.764	2.819	0	50	CFAA	
CC(=O)[C@H](C)Oc1ccc2c3c(c(=O)oc2c1C)CCC3	4027308	ANTORTVDEMMQRD-NSHDSACASA-N	286.327	2.946	0	50	CFAA	biogenic
Cc1cccc([C@H]2N=C(N)Nc3nc4ccccc4n32)c1	4741632	WFAMZPJWXIREJC-AWEZNQCLSA-N	277.331	2.632	0	50	CFAA	
O=C(Nc1ccc(C(=O)O)cc1)NC1CCCCC1	4775582	KRZSANSBOGSIBN-UHFFFAOYSA-N	262.309	2.839	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccccc2F)cc1	6579586	DPHWCAYDXJDCED-UHFFFAOYSA-N	287.290	2.794	0	50	CFAA	
Cc1cc(NC(=O)Nc2ccc(F)cc2F)no1	6741752	GRKPABCPGWYRLG-UHFFFAOYSA-N	253.208	2.905	0	50	CFAA	
OC[C@@H]1CCCC[C@H]1NC[C@H](O)c1ccccc1Cl	225330720	XRNKENKDBGWPOU-GLQYFDAESA-N	283.799	2.514	0	50	CFAA	
CCc1nc2n(n1)CCC[C@@H]2N[C@H]1CCCC[C@H]1C	247140746	QWLFSMDGEIANED-AGIUHOORSA-N	262.401	2.844	0	50	CFAA	
CCN(Cc1cnn(CC)c1)C(=O)c1ccncc1Cl	55054045	KKVXEEQRNJSFOE-UHFFFAOYSA-N	292.770	2.614	0	50	CFAA	
CCS(=O)(=O)Nc1cc(Br)ccc1Cl	61693061	VHCZYMZXQLEILA-UHFFFAOYSA-N	298.589	2.864	0	50	CFAA	
CNC(=O)c1ccc(-c2cccc(-n3cccn3)c2)s1	67677137	NKRRMNPHPXRHSA-UHFFFAOYSA-N	283.356	2.960	0	50	CFAA	
CCN1CCC[C@@H]1CN(CCOC)Cc1sccc1C	1506398511	CQXULPGBNMEGDZ-OAHLLOKOSA-N	296.480	2.989	0	50	CFAA	
CC(C)(C)n1cc(-c2noc(/C=C/[C@@H]3CCOC3)n2)cn1	351109767	MFEXOOHLNRCGFC-SGUJLRQBSA-N	288.351	2.738	0	50	CFAA	
CC(C)(C)OC(=O)NCCc1c[nH]c2ncccc12	147912167	MBCOFCLJZVPPDL-UHFFFAOYSA-N	261.325	2.630	0	50	CFAA	
O=C(CC(=O)Oc1ccccc1)Oc1ccccc1	2565458	HCWOVPZEAFLXPL-UHFFFAOYSA-N	256.257	2.588	0	50	CFAA	
c1coc(-c2nccn2CCCCCN2CCOCC2)c1	71746220	RIYGGJDMWMOUNE-UHFFFAOYSA-N	289.379	2.646	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(N[C@H]3CCCC[C@@H]3O)n2n1	72429854	BEJNVKKITTYKSD-JSGCOSHPSA-N	288.395	2.877	0	50	CFAA	
FC(F)Oc1cc(-c2noc(COCC3CC3)n2)ccn1	282244970	IOVXBZAJHQHLSG-UHFFFAOYSA-N	297.261	2.660	0	50	CFAA	
O=C(NCCOCc1ccccc1)C1CCCCC1	72442109	RPSHUHATPCDVJD-UHFFFAOYSA-N	261.365	2.900	0	50	CFAA	
CCc1nc(CN2CC[C@]3(CCCOC3)C2)cs1	375294566	BSDRFXJEPXLESJ-CQSZACIVSA-N	266.410	2.708	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	136310684	RDUCBNUQXRGHTD-DUBDDPSESA-N	291.322	2.820	0	50	CFAA	
COC(=O)c1cc(-c2ccccc2Br)on1	43179080	CZIAHSKBAVGONL-UHFFFAOYSA-N	282.093	2.891	0	50	CFAA	
NC(=O)c1c(F)cccc1C[C@@H]1COc2ccccc2C1	92004503	AWTGIGKKAPMABM-LLVKDONJSA-N	285.318	2.718	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@@H](C)C(=O)OC(C)C)cc1F	162650652	FAOHNGBLRNDNAS-NSHDSACASA-N	281.327	2.546	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@H](C)c2cncs2)[nH]n1	91391421	LTEKAIGKFAOGGU-SECBINFHSA-N	278.381	2.652	0	50	CFAA	
C[C@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCCO1	97244182	QWDCFRGCSXQIAJ-ZDUSSCGKSA-N	271.364	2.688	0	50	CFAA	
CNc1nc(CN2CCCC[C@@H]2CCCOC)cs1	244735035	NRZSONRIUPYGLU-CYBMUJFWSA-N	283.441	2.966	0	50	CFAA	
CC(C)CCN1CCN(C2CCCCC2)C[C@H]1CCO	257371915	HVZIPUYGFMSRMU-QGZVFWFLSA-N	282.472	2.734	0	50	CFAA	
c1ccc(OCC2(CN[C@@H]3CCSC3)CC2)cc1	534659606	LJGBOKDBHRYMPG-CYBMUJFWSA-N	263.406	2.941	0	50	CFAA	
O=C([C@H]1CCCNCC1)N1CC=C(c2ccccc2)CC1	534633540	OJGIGIMJHWFCLN-KRWDZBQOSA-N	284.403	2.692	0	50	CFAA	
Cc1nnc(NC[C@H](c2ccccc2C)N(C)C)s1	823652551	DHECCCUYXRRLLJ-CYBMUJFWSA-N	276.409	2.870	0	50	CFAA	
CCn1nc(C(C)C)nc1-c1ccc(N(C)C)nc1	823599569	CZLISIKOJNWKDE-UHFFFAOYSA-N	259.357	2.549	0	50	CFAA	
O=C(C1CCOCC1)N1CC[C@H](C2CCCCC2)C1	584888835	RBIWADNMVZDCOH-HNNXBMFYSA-N	265.397	2.842	0	50	CFAA	
Cc1csc2c(=O)n(Cc3coc(C4CC4)n3)cnc12	865364123	CBKKDPFSTWJLGD-UHFFFAOYSA-N	287.344	2.680	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)CCc1cccc(O)c1	1548635189	YWOBINHECMNHKC-ZDUSSCGKSA-N	284.359	2.939	0	50	CFAA	
C1CCN(c2noc([C@@H]3CC4(CCCC4)CO3)n2)C1	1875404710	RFNQXPGYIAUXAN-NSHDSACASA-N	263.341	2.692	0	50	CFAA	
COC1(c2noc(COc3ccsn3)n2)CCCC1	1775991015	CCMXMXANXRRHAT-UHFFFAOYSA-N	281.337	2.521	0	50	CFAA	
Cc1ccc([C@H]2CN(CC3CC3)C[C@@H]2N(C)C)cc1	1565529706	KVMOPJSJYPFUFT-SJORKVTESA-N	258.409	2.734	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NC1CC(OCc2ccccc2)C1	546627836	VPVSJZMKASWKIR-YMAMQOFZSA-N	273.376	2.897	0	50	CFAA	
CCc1noc(C)c1NC(=O)[C@@H]1CCCO[C@H]1C(C)C	408474570	FTGYAFKQZLTRJY-RISCZKNCSA-N	280.368	2.935	0	50	CFAA	
CC(=O)N[C@H]1CCCN(C[C@@H](C)c2ccc(F)cc2)C1	170602985	FFWLPXVTHTUGHH-WBMJQRKESA-N	278.371	2.530	0	50	CFAA	
CCN(CC)Cc1ccc(NC(=O)c2cnn(C)c2)cc1	170605638	RXHZMYZTRAXUSA-UHFFFAOYSA-N	286.379	2.514	0	50	CFAA	
C[C@H](NCc1ccc(CO)cc1)[C@H](c1ccccc1)N(C)C	585117575	LYWDZPVSJTZQPQ-HNAYVOBHSA-N	298.430	2.960	0	50	CFAA	
Cc1cccc(SC[C@H](O)CC2(O)CCC2)c1	585120793	LLDWBZJBHAXIGU-GFCCVEGCSA-N	252.379	2.753	0	50	CFAA	
O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCCO1	190030749	KDBOZCNJIHDESM-UHFFFAOYSA-N	291.738	2.898	0	50	CFAA	
CN1C[C@H]2CN(Cc3cccc(-c4ccccn4)c3)C[C@H]2C1	194541120	UPBVRCCJKPFLDM-HDICACEKSA-N	293.414	2.742	0	50	CFAA	
Cc1nc(CN2CCC[C@@H](C(=O)CC(C)C)C2)n(C)c1C	1506412831	FFGPFQIJOSUZGI-OAHLLOKOSA-N	291.439	2.864	0	50	CFAA	
CC(C)[C@]1(CO)CCCN(c2nnc(C3CC3)s2)C1	338810630	PJCGGWICNAVFLO-CQSZACIVSA-N	281.425	2.650	0	50	CFAA	
c1cc(C[C@@H]2COC[C@@H]2NC2CCCCC2)ccn1	1704297540	BWPXPSQJUQTIQO-ZBFHGGJFSA-N	260.381	2.561	0	50	CFAA	
c1ccc(CC[C@@H]2CCCN2CC2CCOCC2)nc1	1616034297	ZFUHOILPVHYFLV-KRWDZBQOSA-N	274.408	2.905	0	50	CFAA	
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cocn1	591104897	VNESLEYXDQFXLJ-UHFFFAOYSA-N	284.237	2.966	0	50	CFAA	
CCOc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)cc1	18266412	GQQDPNUUUCFDAF-UHFFFAOYSA-N	285.347	2.791	0	50	CFAA	aggregator
O=C(O)c1ccc(CNC(=S)Nc2ccccc2)cc1	448694	ALCIWUZRFUTUMI-UHFFFAOYSA-N	286.356	2.871	0	50	CFAA	
COc1ccc(C)cc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	4197474	QMAXCKLCCMYNSM-RYUDHWBXSA-N	291.347	2.833	0	50	CFAA	
Cc1ccc(NC(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@H]2CO)s1	241316905	LVXKEZUCTFPVPW-KQXIARHKSA-N	280.393	2.585	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)NCCc2ccccc2Cl)C1	660491173	FJBRPVXRJZXVNH-JOCQHMNTSA-N	296.798	2.749	0	50	CFAA	
Oc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1	19823088	XJMWBZBPALRJBB-UHFFFAOYSA-N	282.387	2.710	0	50	CFAA	
CC(C)Nc1cccc(F)c1NC(=O)c1cncn1C	585126944	LWIIQKFOWMSEIP-UHFFFAOYSA-N	276.315	2.632	0	50	CFAA	
O=C(NCCCCO)[C@H](c1cccnc1)C1CCCCC1	585121777	ZGMJZLPLTDWEKR-INIZCTEOSA-N	290.407	2.634	0	50	CFAA	
O[C@H](COc1cccc2ccccc12)CN1CCCC1	2990973	DAUPQTWASFZPMJ-HNNXBMFYSA-N	271.360	2.675	0	50	CFAA	
COC1(C)CCN(Cc2ccc(F)c(F)c2)CC1	271801916	WSERODNBEYRMFG-UHFFFAOYSA-N	255.308	2.966	0	50	CFAA	
c1ccc(COC2CCN(CCn3cccn3)CC2)cc1	64139763	XIQOPFYDGWMCHU-UHFFFAOYSA-N	285.391	2.564	0	50	CFAA	
Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C	675973147	NVQSHWOXNJNSRU-UHFFFAOYSA-N	275.348	2.630	0	50	CFAA	
N[C@@H]1CCCc2ccc(-c3nc(Cc4ccno4)no3)cc21	2325799057	PZACCZCCEXILCG-CQSZACIVSA-N	296.330	2.652	0	50	CFAA	
O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1C2C[C@@H]3C1[C@@H]3C2	2325842578	BDKWMYXUWSQOLP-HUYOUANOSA-N	274.408	2.766	0	50	CFAA	
Cc1cnccc1-c1ccc(Cn2cc(CO)cn2)cc1	2325843844	RPFVWZHGKWNJSJ-UHFFFAOYSA-N	279.343	2.794	0	50	CFAA	
Cc1c(NC(=O)[C@H]2CNC(C)(C)C2)cnn1C1CCCC1	2325848396	FFKNYACHMUHBMU-GFCCVEGCSA-N	290.411	2.633	0	50	CFAA	
C[C@H]1CCN(Cc2coc3ccccc23)[C@@H]1C(=O)O	227154288	NUSIWVOWEBVYAW-HZMBPMFUSA-N	259.305	2.728	0	50	CFAA	
C[C@@H](NC(=O)c1nc[nH]n1)c1ccc(-c2ccccc2)cc1	54571	CTEXLNMIMIVUHC-GFCCVEGCSA-N	292.342	2.963	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@@H](Sc3ccccn3)C2=O)c1	199087	IOEAXEGOELXYEI-CYBMUJFWSA-N	298.367	2.814	0	50	CFAA	
CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1	342015	GCQOYVWMKMFUKV-UHFFFAOYSA-N	271.773	2.594	0	50	CFAA	
Cc1ccc(O)c(C(=O)c2ccccc2C(=O)O)c1	393330	JQXCKOOKGDIOJS-UHFFFAOYSA-N	256.257	2.630	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)NC[C@@H]1CCCO1	442896	XXWXJGJUFJIAHF-INIZCTEOSA-N	285.343	2.514	0	50	CFAA	
COc1cc(NC(=O)COc2ccccc2)cc(OC)c1	449635	QMPDHLUXIUCZKM-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
CCC[C@@H](C)NS(=O)(=O)c1ccc(OCC)cc1	611450	HJZSYFMTVKGISQ-LLVKDONJSA-N	271.382	2.552	0	50	CFAA	
COc1cccc(C(=O)Nc2ncccc2Cl)c1	858797	RQZQJXRLSSZYKV-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
O=C(COc1cccc(Cl)c1)Nc1cccnc1	1619271	XYXONTZNRXRUSD-UHFFFAOYSA-N	262.696	2.753	0	50	CFAA	
CCCCc1cc(=O)oc2c(C)c(OCC(=O)O)ccc12	2094671	YVTVBWFDAIAGQJ-UHFFFAOYSA-N	290.315	2.907	0	50	CFAA	biogenic
Cc1nc(N[C@@H](CO)c2ccc(F)cc2)nc(C)c1C	2356151553	NESVQGJNTMELMZ-AWEZNQCLSA-N	275.327	2.686	0	50	CFAA	
CCCOP(=O)(CC(=O)OCC)OCCC	3127761	YJHMVPNNXMGCOE-UHFFFAOYSA-N	252.247	2.596	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)Nc2nccs2)c1	3524118	BDSANOHVUHWEGG-JTQLQIEISA-N	262.334	2.858	0	50	CFAA	
O=C(Nc1ccon1)c1cc(F)c(F)cc1Cl	4750428	PEHSYMXNPLNMMZ-UHFFFAOYSA-N	258.611	2.859	0	50	CFAA	
CCOc1ccccc1NC(=O)N[C@@H](C)[C@@H]1CCCO1	6726642	RWYZWSZDVWYVMW-AAEUAGOBSA-N	278.352	2.774	0	50	CFAA	
CCN1CCN(C(=O)c2ccccc2SC(C)C)CC1	8050871	FVRPXMATZNIYBK-UHFFFAOYSA-N	292.448	2.965	0	50	CFAA	
C[C@@H](N1C(=O)[C@@H]2CCCCCN2C1=O)C(C)(C)C	225451653	DTWGVPMVFXWRPW-MNOVXSKESA-N	252.358	2.628	0	50	CFAA	
CC(C)C(=O)Nc1ccc(NC(=O)c2ccncc2)cc1	9230474	MSDQCANXZCABSA-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
Cc1cc(C)c(C)c(C(=O)NCCCN(C)C)c1C	55360997	KDTIHHVUJUHSFR-UHFFFAOYSA-N	262.397	2.602	0	50	CFAA	
CN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)c1ccc[nH]1	55153101	SVKYFEQQIFQSIH-UHFFFAOYSA-N	298.321	2.816	0	50	CFAA	
COC(=O)CC1CCN(C(=O)c2ccc(Cl)cc2)CC1	20135353	HHNCYRUNPVNUQH-UHFFFAOYSA-N	295.766	2.755	0	50	CFAA	
CC(=O)O[C@@H]1[C@H]2CC[C@H]1[C@@H](N1CCCCC1)CC2	101994864	WAAWXHBKTWLHRM-ZQDZILKHSA-N	251.370	2.593	0	50	CFAA	biogenic
CCOc1ncccc1C(=O)N(C)[C@H](C)c1ccncc1	67983107	MZALRKZGYFHKLR-GFCCVEGCSA-N	285.347	2.709	0	50	CFAA	
Cc1nc(O)ccc1C(=O)N1C[C@H](C(C)C)[C@@H]1C(C)C	332007777	SIGHKMXWVQGRBQ-HIFRSBDPSA-N	276.380	2.848	0	50	CFAA	
O=C(COCC(F)(F)F)Nc1nc(C2CC2)cs1	122535824	AEEJGCBTJOMFPN-UHFFFAOYSA-N	280.271	2.538	0	50	CFAA	
c1csc(CNc2cc(N[C@H]3CCCOC3)ncn2)c1	328628087	GYPQFKGBNXHTHN-NSHDSACASA-N	290.392	2.741	0	50	CFAA	
O=C(O)C[C@H]([C@H]1CC=CCC1)N1Cc2ccccc2C1=O	2513399	HHKMTKZOZFMIAV-SWLSCSKDSA-N	285.343	2.842	0	50	CFAA	
Cc1cccc(N(C)C(=O)[C@H](C)N2CCc3ccccc32)n1	172319665	VSEMTENKKBAASR-AWEZNQCLSA-N	295.386	2.804	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1	4505082	NTHRULBSPLPNTE-ZDUSSCGKSA-N	280.755	2.701	0	50	CFAA	
O=C([C@@H]1CO1)N1CCc2ccccc2[C@@H]1c1ccccc1	148608838	AAMDXXRUDGYKSA-IRXDYDNUSA-N	279.339	2.560	0	50	CFAA	
COCCC[C@@H]1CCCN(Cc2c(C)n[nH]c2C)C1	216251490	LYOYIVQKANSBSY-AWEZNQCLSA-N	265.401	2.665	0	50	CFAA	
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(O)O2	34290937	ASTNHKNECXYWIV-HNNXBMFYSA-N	264.321	2.571	0	50	CFAA	
O=C1CCCN1[C@H]1CCCN(Cc2cccc(F)c2)CC1	334637498	VQONAFTUYQSIRK-INIZCTEOSA-N	290.382	2.803	0	50	CFAA	
Cc1cc(C(=O)N2CCSC[C@H]2C2CCC2)ns1	334857032	UXQATSOQYDBZMB-LBPRGKRZSA-N	282.434	2.809	0	50	CFAA	
CC(=O)c1ccc(-n2cccn2)c(Br)c1	42684276	PAPYMNCCLIZDLM-UHFFFAOYSA-N	265.110	2.837	0	50	CFAA	in-vitro
Cc1ccc2c(c1)CN(c1nc(C)ns1)CCO2	286337732	LVWGBLCDCPMPIF-UHFFFAOYSA-N	261.350	2.554	0	50	CFAA	
C/C=C(\C)CN1CCC2(CC1)Nc1ccccc1NC2=O	82135157	KAWRZWVPIVQPHP-QLKAYGNNSA-N	285.391	2.851	0	50	CFAA	
COc1ccc(CN2CCc3c(Cl)ncnc32)cc1	44136695	DPPLCQFHORWGCK-UHFFFAOYSA-N	275.739	2.701	0	50	CFAA	
COc1ccc(-c2c(N3CCCC3)cnnc2O)cc1F	426419933	HKGBVHZILXGCPH-UHFFFAOYSA-N	289.310	2.597	0	50	CFAA	
COc1ncc(Cl)c(N2CCC[C@H]2c2ccccn2)n1	532268865	CWDICXWLFAUUQO-LBPRGKRZSA-N	290.754	2.875	0	50	CFAA	
CC(=O)c1cc(CN(C)CCCc2ccccc2)on1	328599946	UUMNWBAZAHXCLY-UHFFFAOYSA-N	272.348	2.942	0	50	CFAA	
CC[C@H](Nc1nnc(C2CCC2)o1)c1cnn(C)c1	95374195	NVSZWFHUPWRPDC-NSHDSACASA-N	261.329	2.634	0	50	CFAA	
Cc1nn(C)c(C(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)c1Cl	426720008	ROZBQMHHIRZZQG-BKUVIOGVSA-N	293.798	2.500	0	50	CFAA	
COCCC[C@@]1(CO)CCCN(C(=O)CC2CCCC2)C1	92045731	LKQKACACXHDBKD-KRWDZBQOSA-N	297.439	2.594	0	50	CFAA	
Cc1cnc(N)nc1N[C@H](CN1CCCC1)c1ccccc1	91305864	VEFYFUZLXJSZGV-OAHLLOKOSA-N	297.406	2.616	0	50	CFAA	
O=C(c1ccccc1C(F)(F)F)N1CC2(CCOC2)C1	294323010	IWCROZHQJLVVDL-UHFFFAOYSA-N	285.265	2.568	0	50	CFAA	
O=C(c1cnc(C2CC2)nc1)N1CC[C@H](c2ccccc2)C1	294641019	GUMIAHPJLLBFMW-HNNXBMFYSA-N	293.370	2.984	0	50	CFAA	
CC(C)n1ccnc1C1CCN(C(=O)N2CCCC2)CC1	91656759	KIAMMPFZLHUXKQ-UHFFFAOYSA-N	290.411	2.859	0	50	CFAA	
C[C@H]1CN(Cc2cncn2C2CCCCC2)C[C@@H](C)O1	243885565	AAFZJFVHISAXLR-OKILXGFUSA-N	277.412	2.998	0	50	CFAA	
CCOC(=O)c1ccc2c(c1)nnn2Cc1ccccc1	252487101	HSPZQORGBVHTIG-UHFFFAOYSA-N	281.315	2.656	0	50	CFAA	
Cc1cccc([C@@H](NC(=O)c2cccn2C2CC2)C(=O)O)c1	534656773	VWWGWTCXVJCIKQ-OAHLLOKOSA-N	298.342	2.687	0	50	CFAA	
CCc1ccccc1C(=O)NCC1(COC)CCC1	281874657	AZATWXQVHVOZCM-UHFFFAOYSA-N	261.365	2.796	0	50	CFAA	
CC(C)C(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H]1C	95882819	PNEKCZNQOVAYFM-CZUORRHYSA-N	261.365	2.805	0	50	CFAA	
CC[C@@H](NC(=O)N1CCc2ccccc2C1)c1ncc(C)[nH]1	584903478	FFUQHAFPTZJRTA-OAHLLOKOSA-N	298.390	2.937	0	50	CFAA	
CN1CCC[C@H](c2nnc3sc(-c4ccccc4)nn23)C1	823771411	CLDRWCGQKNQKQE-LBPRGKRZSA-N	299.403	2.662	0	50	CFAA	
C[C@H](C1=CCCCC1)n1cnc2cnccc2c1=O	584897516	QAVJUESMKWQYRK-LLVKDONJSA-N	255.321	2.853	0	50	CFAA	
CC[C@H](NC(=O)CCc1cn[nH]c1)c1nc(C)c(C)s1	584902337	LBFRCXLBZNEHPR-LBPRGKRZSA-N	292.408	2.683	0	50	CFAA	
Cc1nc(CN2CCC[C@H](Cn3ccnc3C)C2)cs1	670451731	TVTIQGHAFPCGNG-AWEZNQCLSA-N	290.436	2.869	0	50	CFAA	
Cc1ccc2c(=O)n(Cc3cscn3)cnc2c1C	584886367	RQMPFFHYSJRNPD-UHFFFAOYSA-N	271.345	2.518	0	50	CFAA	
Cc1onc(-c2ccc(Br)o2)c1C(=O)O	675058149	XCFYVIGNFSZUKS-UHFFFAOYSA-N	272.054	2.704	0	50	CFAA	
CC[C@@H](C)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2	952880340	JYUZMEBJMMKSJB-SNVBAGLBSA-N	280.372	2.542	0	50	CFAA	
O=C(N[C@H]1CCC[C@]12CCCO2)c1ccc(F)c(O)c1F	1875295711	ONVOKNLEHGGDKG-NHYWBVRUSA-N	297.301	2.502	0	50	CFAA	
Cn1cncc1CNC(=O)N1CCC[C@@H](C2CCCC2)C1	1875277263	OKAIJTOQWLRJMT-CQSZACIVSA-N	290.411	2.532	0	50	CFAA	
C=CC(=O)N(C)[C@@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1	1875376528	ZVDLJPILVWVVEV-SNVBAGLBSA-N	290.313	2.948	0	50	CFAA	
Cc1cc(C)n(-c2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)n1	1875385542	VSDTYOSXWUXRJA-XLIONFOSSA-N	297.402	2.962	0	50	CFAA	
COC(=O)c1cc(-c2ccccc2Br)[nH]n1	44136890	FZYWALYUEMDSIG-UHFFFAOYSA-N	281.109	2.626	0	50	CFAA	in-vitro
CC(C)c1nccc(N2CCC(Cc3cc[nH]n3)CC2)n1	1775985194	LAQGMVMELJQWHR-UHFFFAOYSA-N	285.395	2.782	0	50	CFAA	
CN(C[C@H]1CCC[C@@H]1O)C(=O)c1ccc2ccccc2c1O	270133817	OTPRFAGOTDXVBR-CJNGLKHVSA-N	299.370	2.778	0	50	CFAA	
COc1cc2c(Cl)nc(Cl)nc2c(OC)c1OC	39206835	HWWHFNPXISVYOL-UHFFFAOYSA-N	289.118	2.962	0	50	CFAA	in-vitro
CCC(CC)n1nc(C)cc1C(=O)N(C)c1ccn(C)n1	274787758	MODGYAABGATESC-UHFFFAOYSA-N	289.383	2.563	0	50	CFAA	
CCN(CCCN(C)C)c1ncnc2cc(F)c(F)cc12	170604974	ICYWAMANWHNHHH-UHFFFAOYSA-N	294.349	2.686	0	50	CFAA	
CC[C@]1(CO)CCCN1C(=O)NC1CCC(C)(C)CC1	190835368	VRZCHSCTLPLLAK-MRXNPFEDSA-N	282.428	2.902	0	50	CFAA	
COCCN1CCN(C[C@@H](C)CCC=C(C)C)CCC1=O	12000174	KNGJKEHMVUYHPE-INIZCTEOSA-N	296.455	2.550	0	50	CFAA	
CCn1ncc(NC(=O)COc2cccc(C)c2C)c1C	1529172834	PYWIZLYPOHBDJJ-UHFFFAOYSA-N	287.363	2.846	0	50	CFAA	
C[C@H]1C[C@@H]1NC(=O)Nc1cc(Cl)c(Cl)cn1	408258399	ZZSWHORIXKEXKQ-XNCJUZBTSA-N	260.124	2.918	0	50	CFAA	
C[C@H](CC(=O)Nc1cc(C(=O)O)cs1)C(F)(F)F	630162156	DNFLXYZWPMPPQA-RXMQYKEDSA-N	281.255	2.973	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)c2ccc(Cl)cc2O)[nH]1	1772712140	ILUBNSKTQSIFHS-QMMMGPOBSA-N	279.727	2.568	0	50	CFAA	
CN1CCC(CN[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)CC1	250554913	AXKZGZLKNZHFGQ-JSRQGNBESA-N	262.441	2.743	0	50	CFAA	
O=C(CSc1ccccc1)Cn1nnc2ccccc21	5774825	RDFBISSJKDEEFK-UHFFFAOYSA-N	283.356	2.793	0	50	CFAA	
Cc1ccnc(NC(=O)C[C@@H](C)n2nc(C)cc2C)c1	12420459	KZJHYXXIAANLSK-CYBMUJFWSA-N	272.352	2.793	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)c(OC)c1	13323332	FBPVOEGVVQNTKR-UHFFFAOYSA-N	297.314	2.832	0	50	CFAA	
CC(=O)c1cccc(NC(=S)NCc2ccco2)c1	13497578	OQEPJBSYYRNGIQ-UHFFFAOYSA-N	274.345	2.969	0	50	CFAA	
Nc1ccc(Br)c(Br)c1	15444472	QFTJOYLPELHHCO-UHFFFAOYSA-N	250.921	2.794	0	50	CFAA	in-vitro
COCCN(C(=O)Nc1cccnc1)[C@H]1CCC[C@H]1C	225438156	PSHPYWOJIACSOY-OCCSQVGLSA-N	277.368	2.751	0	50	CFAA	
Cc1ccccc1-n1c(S)nnc1-c1cccnc1	3268489	ZAGJQFIRJFZVPB-UHFFFAOYSA-N	268.345	2.926	0	50	CFAA	in-vitro
Cc1ccc(CC(=O)Nc2cc(C3CCC3)nn2C)cn1	158129499	SDXYDYQRKKQSHK-UHFFFAOYSA-N	284.363	2.572	0	50	CFAA	
CC(C)c1nccc(N2C[C@@H]3CCCC[C@]3(C(=O)O)C2)n1	910476423	VHFUXUMZPDZGLB-LRDDRELGSA-N	289.379	2.681	0	50	CFAA	
FC(F)(F)c1ccccc1-c1cnn2c1NCC2	707694890	WSWSDLFMMKPKCB-UHFFFAOYSA-N	253.227	2.994	0	50	CFAA	
O=C(O)c1cccnc1NCC1(C(F)(F)F)CCC1	888092745	IWHUAGQROYTFRO-UHFFFAOYSA-N	274.242	2.924	0	50	CFAA	
O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1	29546	RXXKPARUVDRHGJ-UHFFFAOYSA-N	281.764	2.819	0	50	CFAA	
COC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1	132976	SYIWCBQTPBPHJQ-UHFFFAOYSA-N	299.326	2.881	0	50	CFAA	
CC(C)C[C@H]1C[C@](C)(c2csc(N)n2)OC1=O	181062	CEAWFPSZNRQZTF-QPUJVOFHSA-N	254.355	2.550	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccccc1	436461	RFVVMJCNEJIRRE-HNNXBMFYSA-N	285.299	2.985	0	50	CFAA	
CC(=O)CC(=O)Nc1ncc(C(F)(F)F)cc1Cl	1397311	ORADJLLRPKIENX-UHFFFAOYSA-N	280.633	2.671	0	50	CFAA	
CC(=O)c1ccc(Nc2cccc(C(N)=O)c2)s1	2356144612	GAOPBZZCGWMWFW-UHFFFAOYSA-N	260.318	2.793	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C	4838664	ZHYCSKSSAXPTBR-BDJLRTHQSA-N	299.326	2.862	0	50	CFAA	
O=S(=O)(Nc1cccc(F)c1)c1ccc(F)c(F)c1	6731732	YUKJYFNJDHJABJ-UHFFFAOYSA-N	287.262	2.905	0	50	CFAA	
COc1ccc(F)cc1S(=O)(=O)Nc1ccc(F)cc1	6747475	IWRQWLLYCURZLF-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
COc1ccc(OCC(=O)n2nc(C)c(C)c2C)cc1	10155499	XDLHEAHZLILZFX-UHFFFAOYSA-N	274.320	2.536	0	50	CFAA	
CNC(=O)c1cccc(OCCc2ccccc2)c1	10330229	YWUOMMQZSJYCPP-UHFFFAOYSA-N	255.317	2.668	0	50	CFAA	
Cc1cc(NCCC[Si](C)(C)C)n2ncnc2n1	225536008	QNKVZZLSFXNXQS-UHFFFAOYSA-N	263.421	2.573	0	50	CFAA	
COC(=O)c1ccc(C(=O)Nc2ccccc2F)cc1	8289274	KZGWYOONZHUZIG-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
Cc1noc(C)c1CC(=O)NCc1ccc(Cl)cc1	9155893	BKGMNEZKYDWAJA-UHFFFAOYSA-N	278.739	2.804	0	50	CFAA	
CN(CCNC(=O)Cc1cccs1)c1ccccc1	53206953	ISFAGCXIROWAMT-UHFFFAOYSA-N	274.389	2.543	0	50	CFAA	
CC[C@@H](CC(F)F)c1nc(-c2nccc(C)n2)no1	351235446	ZQAVTWQPBHMMOD-QMMMGPOBSA-N	268.267	2.984	0	50	CFAA	
O=C(O)COc1ccc2occ(C(=O)c3ccco3)c2c1	170622900	OCLDYYZJQKQVCF-UHFFFAOYSA-N	286.239	2.720	0	50	CFAA	
Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O	2508449	AKFJARYQJOVTCN-UHFFFAOYSA-N	269.131	2.786	0	50	CFAA	
Cc1cc(NC[C@H](C)Oc2cccnc2)n2nc(C)cc2n1	72440143	WVIAUAPMILMNFF-ZDUSSCGKSA-N	297.362	2.621	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCCN1C(=O)/C=C/c1cccc(F)c1	237369151	FXLPGWLORPJCKS-XWPAEANOSA-N	276.355	2.567	0	50	CFAA	
Cc1cccc(OC2CCN(C[C@@H]3CCOC3)CC2)c1	72409288	XHETVBSCKBZMDN-HNNXBMFYSA-N	275.392	2.875	0	50	CFAA	
COc1cc(CN2CC[C@@H](O)C2)ccc1OCC=C(C)C	216423656	COVQTHSSVCHMIK-OAHLLOKOSA-N	291.391	2.607	0	50	CFAA	
COc1ccccc1[C@H]1CC(c2ccco2)=NN1C(C)=O	240551539	GUMQOBXITUOXHZ-CQSZACIVSA-N	284.315	2.986	0	50	CFAA	
CCn1ncc2[nH]c(-c3cc(F)ccc3-n3cccn3)nc21	48071997	MOMCKWWEPRRFMG-UHFFFAOYSA-N	296.309	2.771	0	50	CFAA	
COC[C@@H]1CCCN(C(=O)c2cccc(OC(F)F)c2)C1	223066463	GTEJHEXCGZVSLR-LLVKDONJSA-N	299.317	2.787	0	50	CFAA	
Cc1cccc2[nH]c(CNC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)nc12	130207574	GPEWGTRHAWYOFR-FRRDWIJNSA-N	281.359	2.700	0	50	CFAA	
COc1cc(CN(c2cc(C)ncn2)C2CC2)ccc1O	225545829	USSIGWJMTGVJST-UHFFFAOYSA-N	285.347	2.668	0	50	CFAA	
CCc1cc(C(=O)N2C[C@@H]3CCC[C@H](C3)C2)ccn1	221343398	OCEFZBDUEFBGEW-CHWSQXEVSA-N	258.365	2.906	0	50	CFAA	
c1ccc2c(N3CCO[C@@H](C4CC4)C3)ccnc2c1	336365859	GIOLPQQYZCYMRF-MRXNPFEDSA-N	254.333	2.850	0	50	CFAA	
O=S1(=O)CC[C@H](c2csc(C3CCCC3)n2)C1	295360537	OOHHCVJAGNIUHU-JTQLQIEISA-N	271.407	2.703	0	50	CFAA	
Cc1nnc(NCCCc2nc3ccc(C)c(C)c3[nH]2)o1	95359107	XNZUDICNJTVZMU-UHFFFAOYSA-N	285.351	2.916	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Oc2ccccn2)cc1C	230518086	YKIAAKLGJFJERX-UHFFFAOYSA-N	293.344	2.556	0	50	CFAA	
CCc1csc(CNC(=O)c2cc(CC(C)C)no2)n1	91817804	XRBWOEPSCGAQDB-UHFFFAOYSA-N	293.392	2.822	0	50	CFAA	
COCCn1cncc1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2	244828531	TXWMMWICRCRXEH-RHSMWYFYSA-N	291.439	2.930	0	50	CFAA	
CC[C@H](CSC)NC(=O)N1C[C@H](C)S[C@H](C)C1	538143049	DHTCNKVBNPWROT-OUAUKWLOSA-N	276.471	2.663	0	50	CFAA	
C[C@@H](NC(=O)CO)c1ccc(Cl)c2ccccc12	185319058	HBLBMWCAWQUWPH-SECBINFHSA-N	263.724	2.663	0	50	CFAA	
CSc1ccccc1NC(=O)N[C@@H](C)c1nnc(C)[nH]1	286985445	ORHPOYBTVZRDML-QMMMGPOBSA-N	291.380	2.718	0	50	CFAA	
O=C(C[C@@H]1CCCOC1)NCc1cnc2ccccc2c1	299793993	IJQCHQWMCVIIDL-ZDUSSCGKSA-N	284.359	2.668	0	50	CFAA	
CNc1ncccc1C(=O)N[C@@H](C)c1nc(C)sc1C	299757673	MEVIBMKDVLRMTG-QMMMGPOBSA-N	290.392	2.688	0	50	CFAA	
CCN(C)C1(CNc2ncc(Cl)cn2)CCCC1	584903479	KOFBQWGAPRJZRL-UHFFFAOYSA-N	268.792	2.806	0	50	CFAA	
Cc1cccnc1C[C@H](C)Nc1ncnc2[nH]ccc12	670441775	YCNMQDLHFZVHJP-NSHDSACASA-N	267.336	2.704	0	50	CFAA	
C[C@@H](NC1CCN(C)CC1)c1ccc(C(C)(C)O)cc1	863982607	VMZCDLGOWUEWCM-CYBMUJFWSA-N	276.424	2.659	0	50	CFAA	
CC(C)(CCO)CNCc1cc2c(Cl)nccc2o1	864094428	VCUOYKLXRISKGC-UHFFFAOYSA-N	282.771	2.979	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCCOc1ccccc1F	952870081	UNWIMPIJUSJBSW-CYBMUJFWSA-N	291.370	2.642	0	50	CFAA	
Clc1cnccc1-c1nnc([C@@H]2CCCOC2)o1	886028004	OEJHAKWULWQKOS-MRVPVSSYSA-N	265.700	2.679	0	50	CFAA	
C[C@@H]1C[C@@H]1c1nc(-c2ccc3oc(O)nc3c2)no1	888095468	IGBQCEMFIQNTPJ-SVRRBLITSA-N	257.249	2.707	0	50	CFAA	
CN1C(=O)C(C)(C)c2c(Br)cccc21	85477218	CYNFKZPKEJQNMT-UHFFFAOYSA-N	254.127	2.703	0	50	CFAA	in-vitro
CCCN1CCC(N(C)C[C@H](O)c2ccccc2)CC1	214838	XCWDJFZIQMPNKJ-KRWDZBQOSA-N	276.424	2.526	0	50	CFAA	
COc1cnc(NC(=O)NC2CCCCCC2)s1	408011413	XCBKFILYYPAAFX-UHFFFAOYSA-N	269.370	2.996	0	50	CFAA	
Cc1cc(CNC(=O)c2coc(C3CCCCC3)n2)no1	547621468	SJMUIENTGOWGTK-UHFFFAOYSA-N	289.335	2.949	0	50	CFAA	
COc1ccc(Cl)cc1Cn1cc2c(n1)CCOC2	408524919	AEWBKIAKBBDHKU-UHFFFAOYSA-N	278.739	2.666	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1	221733566	JKLONWCBRRYARS-VHYLPNJESA-N	291.322	2.599	0	50	CFAA	
CCCc1nc(CN[C@@H]2CCC[C@]2(C)CO)cs1	170607224	QRUGONRZGVJHGI-TZMCWYRMSA-N	268.426	2.736	0	50	CFAA	
CSCc1cccc(CNC(=O)C[C@@H]2CCCO2)c1	189480835	AOFANQLPRTZUHH-AWEZNQCLSA-N	279.405	2.735	0	50	CFAA	
O=C(NC[C@@H]1CCCC1=O)c1cc2cc(F)ccc2o1	189965389	TXJMXOWLKGNWOP-VIFPVBQESA-N	275.279	2.671	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N[C@H]1CC[C@H](C(=O)O)C1	584908426	JKLONWCBRRYARS-LELWJGSISA-N	291.322	2.599	0	50	CFAA	
COCc1noc(C2CC(O)(c3cccc(Cl)c3)C2)n1	585133515	KLNJBSICBKQXMH-UHFFFAOYSA-N	294.738	2.635	0	50	CFAA	
CCC[C@]1(COC)CCCN1Cc1nc(C2CC2)no1	194937529	YLOFCJPXQFIVPT-OAHLLOKOSA-N	279.384	2.728	0	50	CFAA	
NCc1c(Br)cccc1Br	199464583	NOIYICCREATUBZ-UHFFFAOYSA-N	264.948	2.670	0	50	CFAA	in-vitro
CCc1noc(C)c1CN[C@](C)(c1noc(C)n1)C1CC1	573352235	CFOXSKAVYOGDBT-HNNXBMFYSA-N	290.367	2.652	0	50	CFAA	
Fc1cc(Cl)ccc1CN1CCO[C@@H]([C@H]2CCCO2)C1	249361756	LSBILZXLXRHWOA-HUUCEWRRSA-N	299.773	2.859	0	50	CFAA	
Cc1nc(CCN[C@@H](C)CN(C)C(C)C)sc1C	1506397719	WTDTVKBCQWTMFS-NSHDSACASA-N	269.458	2.621	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCCc2c(C)noc2C)n1	1529144056	FVFIQCPMESEYDU-LBPRGKRZSA-N	290.411	2.716	0	50	CFAA	
Cc1cccc(-c2[nH]nc(N)c2Br)c1	202060982	PBRXGQUKERAOBX-UHFFFAOYSA-N	252.115	2.730	0	50	CFAA	in-vitro
CCc1noc(C)c1CN1CCC[C@](CO)(C(C)C)C1	339699603	BIVDHFFIJFDHBJ-INIZCTEOSA-N	280.412	2.776	0	50	CFAA	
CCCC[C@@H]1C(=O)N=C(S)N(c2ccccc2)C1=O	5553963	PLJKTMOISMJXJF-LLVKDONJSA-N	276.361	2.652	0	50	CFAA	
CCCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)O	11866891	IBJAOOKWNSYEHD-NSHDSACASA-N	275.304	2.806	0	50	CFAA	
Cc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1	12340835	OYOJHBNXUFZLRS-GDNBJRDFSA-N	292.363	2.765	0	50	CFAA	
COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccccn1	12560568	AGUPVYMJDTXYRU-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	13631514	FLMHQRVUPWYVGU-UHFFFAOYSA-N	286.306	2.828	0	50	CFAA	
O=C(O)CCC(=O)c1ccc(Br)s1	15442077	FOUVWVYUMOWJPZ-UHFFFAOYSA-N	263.112	2.558	0	50	CFAA	
Cc1cc(F)ccc1-c1nccn1CCc1cnn(C)c1	1857666497	OTJPWVTXFHYBQA-UHFFFAOYSA-N	284.338	2.974	0	50	CFAA	
N=c1cc[nH]c2c(-c3cccc(CC(=O)O)c3)cccc12	1857720319	OTKKOTFDVWJDKH-UHFFFAOYSA-N	278.311	2.941	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1	2391760	NERBLCVCQKXTEP-UHFFFAOYSA-N	268.401	2.633	0	50	CFAA	in-vitro
CN(C)CCCOc1ccc(C(F)(F)F)cc1N	14629451	KEGXJFRXIWKCST-UHFFFAOYSA-N	262.275	2.618	0	50	CFAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCc1ccccc1	227220894	VIKGAMUBVNONOP-JYJNAYRXSA-N	273.376	2.947	0	50	CFAA	
Fc1ccccc1OCc1nc(-c2ccncc2)no1	1426787	LTGDNSDLVJDUNL-UHFFFAOYSA-N	271.251	2.850	0	50	CFAA	
Cc1cc(-c2nnc3n2CC[C@H](C(C)(C)C)CC3)nn1C	2100483104	RIXRAMTZLIRDBL-GFCCVEGCSA-N	287.411	2.986	0	50	CFAA	
Cc1ccc(-c2nc(C(N)=O)c(-n3nc(C)cc3C)o2)cc1	2050024837	CKIMGYKAARZIJC-UHFFFAOYSA-N	296.330	2.551	0	50	CFAA	
O[C@H]1C[C@@H](COc2ccc(Cc3ccncc3)cc2)C1	2325772432	SSCGIRBISKJEER-IYBDPMFKSA-N	269.344	2.822	0	50	CFAA	
CO[C@@H]1CC[C@@H]1CC(=O)NCc1c[nH]c2ccc(F)cc12	2325804663	CWWSAFBZEZXKKZ-MEBBXXQBSA-N	290.338	2.738	0	50	CFAA	
Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)n1	31708	DBSFWCCAQUWGHD-UHFFFAOYSA-N	275.739	2.928	0	50	CFAA	
COc1ccc(OCc2nc(-c3ccncc3)no2)cc1	78829	BZTWDOCXFBUFFZ-UHFFFAOYSA-N	283.287	2.719	0	50	CFAA	biogenic
Cc1cc(C)c(C)c(OCC(=O)NCc2ccccn2)c1	213529	RHDZYFAOIPIWKD-UHFFFAOYSA-N	284.359	2.702	0	50	CFAA	
COc1ccc(C(=O)N2CCCCCC2)c(OC)c1	265808	BDQMBEARDDXGKJ-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
CCCOc1ccc(Br)cc1CC(=O)O	2315340	RPYBEFZSSFSMFY-UHFFFAOYSA-N	273.126	2.865	0	50	CFAA	
CC(C)c1ccc(OC[C@@H](O)CNC(C)(C)C)cc1	3173490	KMBHNKCSFTXPOO-AWEZNQCLSA-N	265.397	2.938	0	50	CFAA	
OCC(c1ccccc1)(c1ccncc1)c1ccncc1	4716431	OCZIALCVHILQSG-UHFFFAOYSA-N	276.339	2.803	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)cc1	4722312	JTVYJUYDRJWKRE-LLVKDONJSA-N	291.347	2.966	0	50	CFAA	
O=C(N[C@H](CO)c1ccccc1)OCc1ccccc1	4823859	IWSCPMJLIZGTHY-OAHLLOKOSA-N	271.316	2.646	0	50	CFAA	
COc1ccccc1NC(=O)[C@H]1Oc2ccccc2O[C@H]1C	4838672	ZHYCSKSSAXPTBR-ZBEGNZNMSA-N	299.326	2.862	0	50	CFAA	
COC(=O)c1cccc(OC(=O)c2ccccc2F)c1	6747370	VKHIWAAJESXEPJ-UHFFFAOYSA-N	274.247	2.832	0	50	CFAA	
CCOC(=O)c1c(-c2ccc(OC)cc2)noc1C	6769843	MUYXCIVUXOZRPE-UHFFFAOYSA-N	261.277	2.835	0	50	CFAA	
CC(C)Oc1ccccc1-c1cncc(C(N)=O)c1	67965875	WHVIZOUZAQOHNR-UHFFFAOYSA-N	256.305	2.635	0	50	CFAA	
CN(C)CCNc1nc(-c2cccnc2)nc2ccccc12	4340030	YYDIYFVNOYJQFH-UHFFFAOYSA-N	293.374	2.665	0	50	CFAA	
c1ccc(COc2ccccc2Cn2cnnc2)cc1	65421302	NDNCRQAZBMHKFF-UHFFFAOYSA-N	265.316	2.905	0	50	CFAA	
CC[C@H](Oc1cccc(Cl)c1)C(=O)NC1CC1	20492304	MHSAUZXSGZOMLF-LBPRGKRZSA-N	253.729	2.776	0	50	CFAA	
c1ccc(CCN2CCC[C@@H](Cn3ccnc3)C2)cc1	65408278	ZPDXLVSVDBHUHT-QGZVFWFLSA-N	269.392	2.838	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@@H]1CC(c2ccccc2Cl)=NO1	4504937	AAJIBHZSRNWVLB-RNCFNFMXSA-N	280.755	2.748	0	50	CFAA	
O=C(c1ncc(F)cc1F)N1CCC[C@@H]1c1nccs1	218978474	XURMRDIUQOOAOH-SNVBAGLBSA-N	295.314	2.794	0	50	CFAA	
Cc1cccnc1NC(=O)[C@@H]1CCCN(Cc2cc[nH]c2)C1	371366215	KBRJRECECRUWEG-OAHLLOKOSA-N	298.390	2.569	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](NC2CCC2)C1	39325930	ATHQFNPWOLJWBO-GFCCVEGCSA-N	254.374	2.528	0	50	CFAA	
C[C@](CO)(NC(=O)CCc1ccoc1)C1CCCCC1	157817468	FQOWOCSWBORUHX-MRXNPFEDSA-N	279.380	2.660	0	50	CFAA	
Cn1ccnc1[C@@H]1CCCN1C(=O)c1ccc2cc[nH]c2c1	378555688	YJGDDZYWUMTYME-HNNXBMFYSA-N	294.358	2.879	0	50	CFAA	
Cc1ccc(F)c(NC(=O)N2CCC[C@@]3(CCNC3)C2)c1	335274413	XPVNXCHZCPRERZ-INIZCTEOSA-N	291.370	2.742	0	50	CFAA	
CC1(C)O[C@]2(CCCO2)C(C)(C)O[C@@]12CCCO2	45072286	FEHNLLQQIZUSFP-OKILXGFUSA-N	256.342	2.604	0	50	CFAA	
C[C@H](Cc1ccncc1)NC(=O)c1c[nH]c(C(F)(F)F)c1	342170613	JHTSCLQQFCZEHF-SECBINFHSA-N	297.280	2.790	0	50	CFAA	
CC[C@@H](NC(=O)c1c(F)ccc(C)c1F)C1CC(O)C1	220271293	FDVRKFNHWBGALR-RTYFJBAXSA-N	283.318	2.553	0	50	CFAA	
NC[C@@H]1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)C1	178545583	YXBRNDKIYNEZFA-YEZKRMTDSA-N	299.201	2.814	0	50	CFAA	
COc1ccc(-c2cncc(N)c2)c2cccnc12	96150065	UCLFKRFEPKRJRN-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
CCn1nc(C(C)C)cc1-c1nc(-c2cccnn2)no1	91289261	LANMGJXBCXTJJM-UHFFFAOYSA-N	284.323	2.533	0	50	CFAA	
CCCC(=O)c1ccccc1OC[C@H](O)CNC(C)(C)C	95918183	NJIDKWWZUWACSE-CYBMUJFWSA-N	293.407	2.797	0	50	CFAA	
COC(=O)C1(CN2Cc3ccccc3OC(C)(C)C2)CC1	295166941	FQLFHUWEUWDVJO-UHFFFAOYSA-N	289.375	2.613	0	50	CFAA	
COCCN(C)C(=O)N[C@H](C)c1ccc(C)c(C)c1	347329562	YOSOHOBRALVMPN-CYBMUJFWSA-N	264.369	2.652	0	50	CFAA	
c1ccc2c(c1)CC[C@@H]2Cc1nnc([C@@H]2CCOC2)o1	299741807	GGHKRJIFMNUPIS-CHWSQXEVSA-N	270.332	2.846	0	50	CFAA	
CCOCC1(CNC(=O)c2occc2C)CCC1	823318482	RTWWXLHTCMQLJQ-UHFFFAOYSA-N	251.326	2.525	0	50	CFAA	
CCN1CCC[C@H](c2ncnn2C2Cc3ccccc3C2)C1	670441747	NOYUPGPTBOLNPO-INIZCTEOSA-N	296.418	2.817	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(C(=O)CC2CCCC2)C1	62869531	BALHSGGYHHZWLB-HNNXBMFYSA-N	267.369	2.670	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@]23CCCC[C@H]2C3)cc1	1875268978	CURFMQSROMEKHJ-WMZOPIPTSA-N	286.419	2.945	0	50	CFAA	
Cc1nc(O)sc1C(=O)N1CCC2(CCCC2)CC1	1875342871	LEYKGGLWHRTXFG-UHFFFAOYSA-N	280.393	2.954	0	50	CFAA	
Cc1ccc2sc(N[C@@H]3CC[C@H](O)[C@H](O)CC3)nc2c1	1458615760	PMBRZBYXUVLWDH-LMKPVCQUSA-N	292.404	2.681	0	50	CFAA	
Cc1nc2ccccn2c1CNC(=O)C[C@@H]1CC[C@H]2C[C@H]12	890851295	MMLOXYSPVIDZHG-IHRRRGAJSA-N	283.375	2.695	0	50	CFAA	
Cc1cc(C)c(CN[C@H](CCO)C(F)F)cc1C	585086380	OOHZPLLRHSLGQS-CYBMUJFWSA-N	257.324	2.718	0	50	CFAA	
Cn1ccc(CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)c1	275470484	HQSUGFFSLOCXRJ-QGZVFWFLSA-N	298.434	2.975	0	50	CFAA	
CN(C)c1ccncc1CNCc1ccc(C(C)(C)O)cc1	187504307	YMEWCYHQSLJZBM-UHFFFAOYSA-N	299.418	2.665	0	50	CFAA	
O=C(C[C@H]1C=CCCC1)Nc1cncnc1N1CCCC1	189010919	UXFNQRSXRWAVOY-ZDUSSCGKSA-N	286.379	2.762	0	50	CFAA	
CC1(C)CN(C(=O)C2[C@@H]3CCC[C@@H]23)CC2(CCCC2)O1	189378837	BSVQXBBEPKONHZ-CHWSQXEVSA-N	277.408	2.983	0	50	CFAA	
O=C(O)Cc1cccc(-c2cnn(CC3CC3)c2)c1	686896678	NQWKKCWVMUSINR-UHFFFAOYSA-N	256.305	2.587	0	50	CFAA	
CCn1cc([C@H]2CN(c3nc4ccccc4o3)CCO2)cn1	189610391	JTXRRTLPUVQBKM-OAHLLOKOSA-N	298.346	2.622	0	50	CFAA	
Nc1ccc2c(c1)[C@H]1CC[C@H]2N1C(=O)C(F)(F)F	575486287	BZNZPLOHNVZZRG-NXEZZACHSA-N	256.227	2.549	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CCCc3c[nH]nc32)c(C2CC2)n1	583187643	KXHOJRONGWOZJT-CQSZACIVSA-N	296.374	2.798	0	50	CFAA	
Cc1ccnn1CCN1CCc2ccc(F)cc2[C@H]1C	1506415371	BCPJTEQEZNSFTL-CYBMUJFWSA-N	273.355	2.950	0	50	CFAA	
CCCC[C@@H]1CN(c2noc(CC)n2)C[C@H](C2CC2)O1	1529189346	MYVJJRWMGBPKKJ-CHWSQXEVSA-N	279.384	2.806	0	50	CFAA	
Cc1cc(C)cc(CCNC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1	110612600	SMLMLYCLDWHGDO-OWCLPIDISA-N	273.376	2.530	0	50	CFAA	
CC(=O)c1cccc(NC(=O)NCc2ccccn2)c1	612093	WXIJTGKVEDWXOD-UHFFFAOYSA-N	269.304	2.606	0	50	CFAA	
CCC[C@](C)(CC)C(=O)NC[C@H]1CCC[C@H](O)C1	252490097	KIZQIQYBEOUPPL-YDHLFZDLSA-N	255.402	2.870	0	50	CFAA	
CC(C)(NC(=O)c1ccc(Cl)cc1)[C@H](O)C(F)(F)F	1615546617	ANGHJZPROUKBRB-JTQLQIEISA-N	295.688	2.772	0	50	CFAA	
CC(C)CCCC(=O)N[C@H]1COC[C@@H]1Cc1ccncc1	1615954884	IIEZPWDHGQMQLF-HOTGVXAUSA-N	290.407	2.582	0	50	CFAA	
CC1=C(CN[C@H]2CC=CC[C@@H]2C(N)=O)C(C)(C)CCC1	1616158953	MRIUBUCMDDWAHZ-ZFWWWQNUSA-N	276.424	2.923	0	50	CFAA	
CN(Cc1cnc2ccccc2c1)C[C@@H]1CCC(=O)N(C)C1	1775982108	QIOCPLQESVJNCP-AWEZNQCLSA-N	297.402	2.535	0	50	CFAA	
CC(C)CNC(=O)[C@H]1CCC(=O)N(C2CCCCCC2)C1	14977220	GRAOWPNAVQCGJJ-AWEZNQCLSA-N	294.439	2.720	0	50	CFAA	
CCSc1nc(Oc2ccccc2)nc(N(C)C)n1	16623251	SDMPLCRQCQMDGR-UHFFFAOYSA-N	276.365	2.842	0	50	CFAA	
Cc1ccc2ncc(NC(=O)[C@@H]3CCOC3)cc2c1	1857527698	HZRZSQKLTGEVBW-LLVKDONJSA-N	256.305	2.518	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(F)cc1F	474130	BKYTYIUGTAYALG-UWVGGRQHSA-N	281.258	2.570	0	50	CFAA	
CCCc1ncc(CNC(=O)N2C[C@H](C)CC2(C)C)o1	334103903	XHWUUAACJQGNKQ-LLVKDONJSA-N	279.384	2.957	0	50	CFAA	
CCc1ccccc1C(=O)N1CC[C@H](c2nc(C)no2)C1	334223903	LIQVWYCHNISDTI-ZDUSSCGKSA-N	285.347	2.570	0	50	CFAA	
O=C(c1ccco1)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1	334469544	ZJOJMYUNOYLJTO-GXFFZTMASA-N	293.269	2.506	0	50	CFAA	
C[C@@H]1CCC[C@@H](C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)C1	153880973	ZDBIHHHBWRKCNN-NFAWXSAZSA-N	291.395	2.827	0	50	CFAA	
COc1ccc(C[C@H](C)NCc2cccnc2)cc1	23282707	BHPPLESBMVMJEX-ZDUSSCGKSA-N	256.349	2.811	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)c1cc(F)cc(Cl)c1	263145575	HCHJHPMRGRBCMB-IUCAKERBSA-N	299.729	2.804	0	50	CFAA	
O=C(CN1CC[C@H](C2CC2)C1)Nc1cc(F)ccc1F	378313785	GXEUNGJRFAFZHQ-NSHDSACASA-N	280.318	2.635	0	50	CFAA	
C[C@]1(C(=O)O)CCCC[C@@H]1NCc1cc(Cl)cnc1O	2325796454	RKIGEGORYKTCHW-FZMZJTMJSA-N	298.770	2.564	0	50	CFAA	
CN(Cc1ccc(F)cc1)C1=NC[C@H](c2ccccc2)N1	2325863795	WWNOFPSKSWVCDQ-MRXNPFEDSA-N	283.350	2.958	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCCc2ccccc21	43831	HZTXZXRKICEPTA-ZIAGYGMSSA-N	287.359	2.857	0	50	CFAA	
Cc1cc(C)cc(OCC(=O)Nc2nc(C)cc(C)n2)c1	202711	CATWVLXYGVEXPQ-UHFFFAOYSA-N	285.347	2.728	0	50	CFAA	
CCOC(=O)Nc1sc(C)c(CC)c1C(=O)OC	441675	GCTKRXUDLBMNAU-UHFFFAOYSA-N	271.338	2.974	0	50	CFAA	
c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1	809959	FRVVXCSEQZXJEC-UHFFFAOYSA-N	292.386	2.657	0	50	CFAA	
CC(=O)N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl	3124293	JHGPJLGGWSOMDC-SECBINFHSA-N	282.554	2.898	0	50	CFAA	
C[C@H](c1cccc(-c2cncc(N)n2)c1)N1CCCC1	2356156486	DOKXYVFLVOZGEU-GFCCVEGCSA-N	268.364	2.883	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)NCc2ccccc2)n1	3216616	VZUTUOMBQGFPQQ-UHFFFAOYSA-N	293.779	2.782	0	50	CFAA	
Nc1nc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2	4179935	CMNFNILNSNFYQB-RKDXNWHRSA-N	283.257	2.521	0	50	CFAA	
CN(C)CCOCCOc1cccc2ccccc12	4913849	VHLXJHQHBIEZCY-UHFFFAOYSA-N	259.349	2.797	0	50	CFAA	
O=C(CC(c1ccccc1)c1ccccc1)Nc1nc[nH]n1	6557587	IOOWKAPRRVOIFL-UHFFFAOYSA-N	292.342	2.965	0	50	CFAA	
CN(Cc1ccccc1F)C(=O)[C@@H]1CCC[C@@H](C(=O)O)C1	111473262	JPTALXSWMFNRGR-VXGBXAGGSA-N	293.338	2.675	0	50	CFAA	
COc1ccccc1NC(=O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	101151213	KJGYHSSEUUSQCB-NUZBWSBOSA-N	257.333	2.926	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC(=O)c2ccncc2)c1	9364825	UWFGDJLGGLAEMS-NSHDSACASA-N	286.331	2.590	0	50	CFAA	
O=C(N[C@H](CO)c1ccccc1)c1ccc(Cl)cc1	1393014	UCBKJROROHUCRZ-CQSZACIVSA-N	275.735	2.803	0	50	CFAA	
C[C@@H]1CN(CCCC(=O)O)CC[C@H]1c1ccccc1	247064412	WGQMQPHCCOLJHT-UKRRQHHQSA-N	261.365	2.977	0	50	CFAA	
COc1ccc(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c(OC)c1	107362176	OUMHUBOURYAKPV-NBLIUIFLSA-N	287.359	2.934	0	50	CFAA	
Cc1occc1C(=O)N1CCN(Cc2ccccc2)CC1	20295944	ZDBPISSHVYOCEJ-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
CO[C@@H](C)CC(=O)N1CC[C@H](Cc2ccc(F)cc2)C1	135198639	FXMCPOKPUAFEBV-GXTWGEPZSA-N	279.355	2.642	0	50	CFAA	
CC(C)c1cccc(Nc2ncccc2S(N)(=O)=O)c1	65183151	CAKOXWDUTDKOLO-UHFFFAOYSA-N	291.376	2.596	0	50	CFAA	
O=C(O)C[C@@H](C(=O)O)[C@@H]1Cc2cccc3cccc1c23	25758277	VOZYPIXPBYDHSS-CHWSQXEVSA-N	270.284	2.655	0	50	CFAA	
Cn1nc(C(=O)Nc2ccccc2F)cc1C(F)(F)F	21806804	YXORLFMUWRAEGP-UHFFFAOYSA-N	287.216	2.830	0	50	CFAA	
Cc1ccccc1SCC(=O)N[C@H](C)c1cnn(C)c1	67856520	PVKVLSINBVIDPB-GFCCVEGCSA-N	289.404	2.698	0	50	CFAA	
Cc1ncc(NC(=O)c2occc2C)c(C2CC2)n1	253411918	ZOPJZCOGHRAESM-UHFFFAOYSA-N	257.293	2.816	0	50	CFAA	
CS(=O)(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21	72117724	RSZMRGJWSKQIRZ-CYBMUJFWSA-N	295.404	2.762	0	50	CFAA	
C[C@@H]1CCC[C@@H](CC(=O)N2CC[C@@H](N3CCCC3)C2)C1	363194104	NHHRAYQMWSVHHW-BZUAXINKSA-N	278.440	2.900	0	50	CFAA	
Cc1ccnc(C2CCN(C(=O)c3ccccc3O)CC2)n1	371797815	WXZNZXVMDXSZEO-UHFFFAOYSA-N	297.358	2.510	0	50	CFAA	
C[C@H](CC(=O)N1CCc2cc(F)ccc21)c1cnn(C)c1	334637061	PSIURCSYHSSZQH-LLVKDONJSA-N	287.338	2.642	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccccc2OC)cc1C	72442348	JYYFZHYBMPWGQJ-UHFFFAOYSA-N	299.370	2.871	0	50	CFAA	
C[C@H]1CCCN(C(=O)[C@H](C)OCC(F)(F)F)CC1	130444650	GPWHGXNCQLVXIQ-UWVGGRQHSA-N	267.291	2.602	0	50	CFAA	
CC(=O)c1cc(CN2CCC[C@@H]2c2ccccn2)n(C)c1	216198403	KKGGYRLENMCFSR-QGZVFWFLSA-N	283.375	2.960	0	50	CFAA	
C[C@H](CN1CC2(CCN(C)CC2)OC1=O)c1ccccc1	72479447	HQUUFBWPUDNFQA-CQSZACIVSA-N	288.391	2.707	0	50	CFAA	
CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C/C(C)=C/c2ccccc2)C1	284609094	QOASLUDNYWQEEM-HRANTDMQSA-N	298.390	2.670	0	50	CFAA	
FC(F)(F)COc1ccc(Br)nc1	216706157	PVOYEXBNFPDKEP-UHFFFAOYSA-N	256.021	2.785	0	50	CFAA	
CCn1cc(-c2ccc(OC)c(OC)c2OC)cn1	426422014	QPQQWCWXXNZNJB-UHFFFAOYSA-N	262.309	2.596	0	50	CFAA	
CC(=O)c1cccc(C(=O)N(C)CCC[C@H]2CCCO2)c1	220732069	YMSAAFKNCMWCNV-INIZCTEOSA-N	289.375	2.920	0	50	CFAA	
CCOC(=O)c1cc(Br)c(Cl)cc1N	199817975	WSDPTZSINKNKBS-UHFFFAOYSA-N	278.533	2.861	0	50	CFAA	
CCCc1ccc([C@H](C)NC(=O)NC(C)(C)CO)cc1	426380165	UCMQSYYVTBEUHG-LBPRGKRZSA-N	278.396	2.770	0	50	CFAA	
c1ccc(-c2cccc3ccnn23)c(CN2CCOCC2)c1	96152454	DWMZVTFFRXAJAJ-UHFFFAOYSA-N	293.370	2.834	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)NC[C@H](C)C[C@H](C)O)C1(C)C	239760958	CITMEHCPJYLYPW-XJFOESAGSA-N	267.413	2.748	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)C2CCN(C(C)C)CC2)cn1	95365750	WEVQJBMCKVSMOF-CQSZACIVSA-N	289.423	2.688	0	50	CFAA	
O=C(NCCc1ccco1)[C@@H]1CCOc2ccccc2C1	95504936	LZANJXZCTYTOOA-CQSZACIVSA-N	285.343	2.580	0	50	CFAA	
CSCc1noc([C@H]2CCCN(C(C)C)C2)n1	96166641	PIYHOJFCCLJFKU-JTQLQIEISA-N	255.387	2.520	0	50	CFAA	
Cc1cnc(CN(C)[C@H](C)c2ccccn2)c(C)c1O	253536736	MNIWBAFSWSXXOB-CYBMUJFWSA-N	271.364	2.992	0	50	CFAA	
O=C(NCCF)NC1(Cc2ccc(Cl)cc2)CC1	826540020	DJILMKVBJBUAIY-UHFFFAOYSA-N	270.735	2.684	0	50	CFAA	
CCc1ccc2ncn(C3(COC)CCCC3)c(=O)c2c1	584894550	QYSLYAZTSHIHFG-UHFFFAOYSA-N	286.375	2.875	0	50	CFAA	
CCOCSc1nc(=O)c(C)c(-c2ccccc2)[nH]1	163950372	VHQANUWKJIOGQJ-UHFFFAOYSA-N	276.361	2.831	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2c(F)ccc(F)c12	675081680	HSXKAURDAOTRQZ-UHFFFAOYSA-N	271.650	2.882	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)c2[nH]cnc2CC)C1	863948227	BAWSFHNYECLIEQ-LLVKDONJSA-N	281.425	2.720	0	50	CFAA	
COC(=O)c1ccc2nc(Br)sc2c1	64034158	XYBYYJDNPLGJSA-UHFFFAOYSA-N	272.123	2.845	0	50	CFAA	in-vitro
CCn1cc(CNc2cccc(-c3nc(C)c(C)[nH]3)c2)nn1	1875284252	SJXWNGABSKWTHJ-UHFFFAOYSA-N	296.378	2.917	0	50	CFAA	
Cc1nc(=N)[nH]cc1C(=O)N[C@H](CC(C)C)c1ccccc1	1875278363	SOWMCMATYCBNAJ-OAHLLOKOSA-N	298.390	2.715	0	50	CFAA	
CCN(CCc1nc2ccccc2[nH]1)Cc1ccn(CC)n1	952974052	CIUNHBWSPMJTMN-UHFFFAOYSA-N	297.406	2.844	0	50	CFAA	
Cc1nc(O)cc(NC2CCN(c3ccccc3)CC2)n1	891964937	IOMRVHUNCKALOS-UHFFFAOYSA-N	284.363	2.572	0	50	CFAA	
Clc1ccccc1N1CCN(C[C@H]2CCCOC2)CC1	243893250	APSWWEOHEFSKJR-CQSZACIVSA-N	294.826	2.889	0	50	CFAA	
Ic1cnc(-c2cccnc2)s1	44831746	XVVFOUKAALHWGR-UHFFFAOYSA-N	288.113	2.810	0	50	CFAA	in-vitro
Cc1nc([C@@H](C)NC(=O)OC(C)(C)C)sc1C(=O)O	1772715677	MZEGGMCWVAXOTK-SSDOTTSWSA-N	286.353	2.735	0	50	CFAA	
C[C@H]1CCN(C(=O)Nc2nc(-c3ccccc3)no2)C1	274160149	FJLAYGLYDVQXKB-JTQLQIEISA-N	272.308	2.610	0	50	CFAA	
C[C@H](NC[C@H]1C[C@@H]2COC[C@@H]2O1)c1ccc(Cl)c(F)c1	724614188	RKCUSTANCRPEBY-NFOTXUCKSA-N	299.773	2.934	0	50	CFAA	
Cn1cnc(C(=O)N2c3ccccc3[C@]3(C)CCCC[C@H]23)n1	581916909	AIVUYYGLUNZWKT-YOEHRIQHSA-N	296.374	2.676	0	50	CFAA	
Cc1nc(C)c(CNC(=O)c2cc[nH]c2C2CCC2)o1	565148591	RRICSQVLIXOYJH-UHFFFAOYSA-N	273.336	2.817	0	50	CFAA	
CCC(=O)N1CCC[C@H](C(=O)Nc2ccc3cc[nH]c3c2)C1	194842075	XXFNUEBEEIYWSB-ZDUSSCGKSA-N	299.374	2.755	0	50	CFAA	
O=C(C1Cc2ccccc2C1)N1CCC[C@@]2(CCC[C@H]2O)C1	1704299637	SIJXWHDGWWBOSF-MJGOQNOKSA-N	299.414	2.555	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC[C@@H]1N	237098608	QBUWHWSGWMBYCW-AAEUAGOBSA-N	284.762	2.565	0	50	CFAA	
CC[C@H](CCNC(=O)OC(C)(C)C)N[C@H](C)CCOC	1614652176	YRVYOXTYKAEIAV-CHWSQXEVSA-N	288.432	2.694	0	50	CFAA	
N[C@@H]1C[C@@H]2C[C@H](C(=O)Nc3cnc4c(F)cccc4c3)C[C@@H]21	1615554619	VDARCQFJBXDEPK-TZQJONAQSA-N	299.349	2.686	0	50	CFAA	
c1ccc(-c2nccn2-c2cccc3c2CCO3)nc1	1772810583	LYXLDGWMDXSAMG-UHFFFAOYSA-N	263.300	2.869	0	50	CFAA	
Cc1ccnc([C@@H](C)NC(=O)c2ccc(F)cc2O)c1	1772712260	MHWIGJQYKNWTDY-SNVBAGLBSA-N	274.295	2.726	0	50	CFAA	
CCc1n[nH]c(SCC(=O)Nc2ccccc2Cl)n1	5908434	PJOLSPZWZBGZTB-UHFFFAOYSA-N	296.783	2.751	0	50	CFAA	
COc1cc2[nH]c3c(Cl)ncnc3c2cc1OC	5910545	ZYTJYVLZFZPVOG-UHFFFAOYSA-N	263.684	2.782	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1)c1ccccc1	5421298	GVHZQIIMGRLFMX-UHFFFAOYSA-N	256.330	2.813	0	50	CFAA	
C[C@]1(c2ccccc2)CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1	13945407	KCSPTEJMOZSQKU-XUJVJEKNSA-N	262.305	2.530	0	50	CFAA	
C[C@H]1CN(C(=S)NCc2ccc(Cl)cc2)C[C@@H](C)O1	16346032	DSSVHGUYUPYWQF-PHIMTYICSA-N	298.839	2.824	0	50	CFAA	
O=Cc1ncccc1OC(C(F)(F)F)C(F)(F)F	169725612	OTTPIOKLCQDEQY-UHFFFAOYSA-N	273.132	2.766	0	50	CFAA	
CC1(C)C[C@H]1C(=O)NCc1cnn(Cc2ccccc2)c1	158149664	LBMRMHPENAVFNK-HNNXBMFYSA-N	283.375	2.594	0	50	CFAA	
CC(C)(C)[C@@H]1C[C@H](NC(=O)N[C@@H]2CC=CCC2)CCO1	408031428	UGXMWDDFPCPIIE-MCIONIFRSA-N	280.412	2.988	0	50	CFAA	
CC(C)(C(=O)NCc1cc[nH]n1)c1ccc(Cl)cc1F	225584053	OIXDJBCUZWNICS-UHFFFAOYSA-N	295.745	2.796	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1C1CC1	246963173	IEPUEBXIBRSMES-MJBXVCDLSA-N	273.380	2.736	0	50	CFAA	
COC[C@@H](C)C(=O)N1CCC[C@H]1c1ccccc1C	264097254	TVJCQQYXZHOTAV-HIFRSBDPSA-N	261.365	2.941	0	50	CFAA	
CCS(=O)(=O)Nc1cc(C(C)(C)C)ccc1OC	6706633	VZNQIZUVHCVODO-UHFFFAOYSA-N	271.382	2.754	0	50	CFAA	
Cc1cnc(C(=O)N(c2nc3ccccc3o2)C2CC2)cn1	905872001	HFSWXFCVLMMLDW-UHFFFAOYSA-N	294.314	2.735	0	50	CFAA	
COc1cccc2c1CCC[C@H]2NC1CCOCC1	194858305	WFUNIKYMOFHAEO-OAHLLOKOSA-N	261.365	2.841	0	50	CFAA	
Cn1cc(C(=O)Nc2ccsc2)c([C@H]2CCCO2)n1	2325790059	JXHBGXNVQSJXCO-LLVKDONJSA-N	277.349	2.585	0	50	CFAA	
CN(C)c1ccc(NC(=O)COc2ccccc2)cc1	129296	GXTMTQDCTWSSEA-UHFFFAOYSA-N	270.332	2.770	0	50	CFAA	
c1ccc(CCc2nc(-c3ccccn3)no2)cc1	299070	BGOWGSGRCRINQG-UHFFFAOYSA-N	251.289	2.917	0	50	CFAA	
CCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1	342009	JESDTYFMXKRZDB-UHFFFAOYSA-N	264.350	2.502	0	50	CFAA	
COc1ccc([C@]23CCCN2c2ccccc2C(=O)N3)cc1	398925	VKSGEJUKUQEJQV-SFHVURJKSA-N	294.354	2.892	0	50	CFAA	
COc1ccc(NC(=O)c2cccc(OC)c2OC)cc1	496553	QWDBLYVMMPKVKU-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
CC[C@H]1CCCCN1C(=O)NC(=O)c1ccccc1	620182	YPOLAGLBGABOIZ-ZDUSSCGKSA-N	260.337	2.801	0	50	CFAA	
COc1ccc(C(=O)c2cnn(-c3ccccc3)c2N)cc1	2522137	VZVJLHGICYOOKN-UHFFFAOYSA-N	293.326	2.694	0	50	CFAA	
FC(F)(F)c1ccc2c(c1)OCC21CCNCC1	2524475	OSRRDGIBGORFSM-UHFFFAOYSA-N	257.255	2.719	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12	2562470	JEFQUFUAEKORKL-GFCCVEGCSA-N	290.363	2.596	0	50	CFAA	
Cc1ccc(OCCSc2cc(C)nc(N)n2)cc1	2818370	NVDLOSNBYJFTEL-UHFFFAOYSA-N	275.377	2.847	0	50	CFAA	
C[C@H](C1CC1)N(C(=O)CCC(=O)O)c1ccccc1	2897134	DBYMVBACMWMSRD-LLVKDONJSA-N	261.321	2.683	0	50	CFAA	
CCn1ncc(S(=O)(=O)Nc2ccc(C)c(C)c2)c1C	6706510	QOYKIXJQWSWZHQ-UHFFFAOYSA-N	293.392	2.629	0	50	CFAA	
Cc1ccc2[nH]c(CNC(=O)CCc3ccncc3)nc2c1	174880317	XGZMQHMNZOKEOL-UHFFFAOYSA-N	294.358	2.515	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)C1CCCCC1	248159012	WSNYOBKLCDTYEX-HUUCEWRRSA-N	264.413	2.652	0	50	CFAA	
OCc1nc2ccccc2n1-c1ccc2cc[nH]c2c1	67946337	RJWPYAUXLLYTGZ-UHFFFAOYSA-N	263.300	2.999	0	50	CFAA	
CC[C@@H](C)Oc1ccc(OCCN2CCOCC2)cc1	20653174	FWQXIDQMKRGOIR-CQSZACIVSA-N	279.380	2.575	0	50	CFAA	
CC[C@@H](C)NC(=O)C1CCN(Cc2ccccc2)CC1	20100561	JSICGYGVLKLLSW-CQSZACIVSA-N	274.408	2.813	0	50	CFAA	
COc1ccccc1-c1ccc([C@H](C)NCCN)cc1	423178238	IDRCRPXUGIUMFW-ZDUSSCGKSA-N	270.376	2.972	0	50	CFAA	
C[C@H](CCn1cccn1)NC(=O)C(C)(C)c1ccccc1	67655039	AREHILCVTNRDRB-CQSZACIVSA-N	285.391	2.756	0	50	CFAA	
O=C(NC1CCCCC1)[C@H]1CC(Cl)=CC[C@H]1C(=O)O	4949670	OUULHQDOHGXNAE-NEPJUHHUSA-N	285.771	2.669	0	50	CFAA	
CNc1cc(C(=O)NC2(c3cccc(F)c3)CC2)ccn1	253418747	YXEUTCCPFPLSCM-UHFFFAOYSA-N	285.322	2.682	0	50	CFAA	
C[C@H]1CCSCCN1Cc1ccc(CO)cc1	286134850	MVTGPIYJRYSFIE-LBPRGKRZSA-N	251.395	2.506	0	50	CFAA	
O=Cc1cc(OCC(F)F)ccc1Br	122207271	VLCXPYCXMHZIEF-UHFFFAOYSA-N	265.053	2.906	0	50	CFAA	
C[C@@H]1CN(c2nnc(C(C)(C)C)s2)C[C@H](C2CC2)O1	373712809	PCPTVQHSWBVMPH-MWLCHTKSSA-N	281.425	2.839	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)/C=C/c2ccco2)c2ccccc21	131926549	VZYYABIOKIIQFO-SBDDDAINSA-N	283.283	2.508	0	50	CFAA	
COCCOC(=O)N(C)[C@H](C)c1nc(C)sc1C	72145296	PWMGVYUHUPXQMQ-MRVPVSSYSA-N	272.370	2.536	0	50	CFAA	
Cc1cc(N2CC[C@H]2C(F)(F)F)nc(-c2ccccn2)n1	606444493	ZFZGPPWONZIUTH-NSHDSACASA-N	294.280	2.988	0	50	CFAA	
CNCC1CCN(C(=O)c2cc(C)c(F)cc2Cl)CC1	237346706	DVQWEBASEPXGHM-UHFFFAOYSA-N	298.789	2.859	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)CCCc1ccc(F)c(F)c1	237383684	SQCBPAKVNTWMML-DGCLKSJQSA-N	296.361	2.626	0	50	CFAA	
O=C(O)C1CCN(C(=O)C/C=C/c2ccc(F)cc2)CC1	238100218	TVUPJOSHHPCUDI-OWOJBTEDSA-N	291.322	2.552	0	50	CFAA	
O=C(NCc1ncc[nH]1)c1ccc(-c2cccc(F)c2)nc1	221189416	OUQPXRCMEBXMCD-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)c1nccc2ccccc12	426701352	DORZHVVQFDNKKI-UHFFFAOYSA-N	280.331	2.505	0	50	CFAA	
CCC[C@H]1C=CCN1Cc1ccc(OCC(=O)O)cc1	223848232	DFJBGRCUZLDUOP-AWEZNQCLSA-N	275.348	2.691	0	50	CFAA	
Cc1cccc(-n2nc(C3CCOCC3)nc2[C@H](C)O)c1	97413357	HHGJDNSSZBNUPR-LBPRGKRZSA-N	287.363	2.523	0	50	CFAA	
Cc1ccc2oc(C(=O)NC3(CO)CC=CC3)c(C)c2c1	426360129	UDIVLPYNRISZRQ-UHFFFAOYSA-N	285.343	2.861	0	50	CFAA	
CC(C)c1ccnc(NCCCCN2CCCC2)n1	95363761	OKUHWXUQFGLOCY-UHFFFAOYSA-N	262.401	2.888	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	239433775	YLAOLWHCVFZTSW-MRLBHPIUSA-N	291.391	2.531	0	50	CFAA	
CCNc1ccnc(-c2ccc(OC)cc2-n2cccn2)n1	97480224	CRVDZMFKOFFEGU-UHFFFAOYSA-N	295.346	2.770	0	50	CFAA	
CCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	238997484	AJLDQVGBHHPEKY-JQVOGXOBSA-N	293.366	2.807	0	50	CFAA	
CSc1ccc(CC(=O)N2CC[C@](C)(O)[C@H](C)C2)cc1	91586438	PLKMKNUECUKOEE-WBMJQRKESA-N	293.432	2.570	0	50	CFAA	
O=C(CCN1CCC[C@H]1c1ccccn1)Nc1cccnc1	244742177	ODCAQZWSVNKQCE-INIZCTEOSA-N	296.374	2.642	0	50	CFAA	
CCCn1cnnc1[C@@H](C)NC1Cc2ccccc2C1	584887660	DLUYHSZTVCNZQY-GFCCVEGCSA-N	270.380	2.506	0	50	CFAA	
Cc1cc(NC(=O)N2C[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C2)on1	1875271303	BYQRRHLNVSYVTB-ZAZJYDDPSA-N	273.336	2.659	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)c2csc3nccn23)C1	1875274081	GDFFYGOTJNRCJQ-NXEZZACHSA-N	263.366	2.514	0	50	CFAA	
Cn1ccc(-c2nc(CN3CC[C@@H]3C3CC3)cs2)n1	894687310	BNLBHFZSHVFAKT-CYBMUJFWSA-N	274.393	2.528	0	50	CFAA	
C[C@H](c1nc(Cc2nncn2-c2ccccc2)no1)C1CC1	277986185	HQMIDUNKBJSCFN-NSHDSACASA-N	295.346	2.755	0	50	CFAA	
Oc1cc(C2CC2)nc(SCc2ccncc2)n1	170614901	HKNUNVFTBJRXCX-UHFFFAOYSA-N	259.334	2.747	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N[C@H](C)c2cc(O)n[nH]2)CC(C)(C)C1	585131503	XMOKNSNJANRSSK-MXWKQRLJSA-N	279.384	2.755	0	50	CFAA	
COCN1C(=O)CCc2cc(NCc3cccnc3)ccc21	191954660	QMXOSWIYOBEVMX-UHFFFAOYSA-N	297.358	2.577	0	50	CFAA	
Cc1noc(Cl)c1CC(=O)N1CCS[C@@H](C)CC1	191929861	YWFWMUHCIHWCSC-QMMMGPOBSA-N	288.800	2.533	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)N2C[C@H]3CC=CC[C@H]3C2)n1	1506400309	CGQJLIDEULCZGU-HRCADAONSA-N	259.397	2.786	0	50	CFAA	
NC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1	757428	VZLOINUBTSQDNP-SNVBAGLBSA-N	287.190	2.691	0	50	CFAA	
NC(=O)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1	757119	AVDQZGGUVJXHCZ-SNVBAGLBSA-N	287.190	2.691	0	50	CFAA	
CCCc1sc(Br)nc1C(=O)OC	30678629	UTAVAGGVTNODOT-UHFFFAOYSA-N	264.144	2.645	0	50	CFAA	in-vitro
CNC(=O)COc1ccc(-c2ccc(F)c(C)c2O)cc1	1772706318	NIHOIGHBMHKFPN-UHFFFAOYSA-N	289.306	2.632	0	50	CFAA	
CC[C@H]1COCc2nnc(Cc3c[nH]c4ccccc34)n21	1772809836	FPNVLRFAMHOIQX-LBPRGKRZSA-N	282.347	2.832	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)Cc1ccc(O)c(Cl)c1	1772709648	KSMIYVVJQASMGP-LLVKDONJSA-N	265.740	2.765	0	50	CFAA	
C[C@H](c1cccs1)N(C)C(=O)CCc1cn[nH]c1	20254857	SFYRUFDIYQSJFS-SNVBAGLBSA-N	263.366	2.623	0	50	CFAA	
C[C@H](NC(=O)Cc1ccccc1Cl)[C@H]1CCCO1	12383286	IDQHQCGSJFRAHH-GXFFZTMASA-N	267.756	2.566	0	50	CFAA	
CCOC(=O)c1c(NC(=S)NC)sc2c1CCCC2	13597743	PYUUHNXQIWPYLX-UHFFFAOYSA-N	298.433	2.720	0	50	CFAA	
Nc1c(C(=O)c2ccccc2)cnn1-c1ccc(F)cc1	13682996	DVLXTGOCPDWTOP-UHFFFAOYSA-N	281.290	2.825	0	50	CFAA	
CN(C)C(=O)Cc1ccc(NC(=O)c2ccccc2)cc1	13715491	IANFVCMGCKEAAX-UHFFFAOYSA-N	282.343	2.570	0	50	CFAA	
COc1cccc(NS(=O)(=O)Cc2cccc(C)c2)c1	16578688	XQRVCKSCPFFWDX-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
Cc1cccc(CCN2CCc3[nH]nc(C4CC4)c3CC2)n1	1875248722	JNZYXLGKMIXKFI-UHFFFAOYSA-N	296.418	2.634	0	50	CFAA	
COc1ccc(C(=O)Nc2ccccc2)cc1OC	162929	GKGPOEMZGIABNE-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1C	398301	ALDOTQLTSDBMCJ-KGLIPLIRSA-N	273.332	2.909	0	50	CFAA	
COc1ccc(OCCC(=O)NCc2ccccc2)cc1	615983	NTXQENAKBJVJKE-UHFFFAOYSA-N	285.343	2.781	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)cc1	225529976	OSURQZKWHZNDEI-ZWNOBZJWSA-N	295.404	2.853	0	50	CFAA	
CC(C)(C)OC(=O)NCCCCCCCC(=O)O	2562491	FPRZYWCRQHFPSX-UHFFFAOYSA-N	259.346	2.936	0	50	CFAA	in-vitro
Cc1ncccc1CNC[C@H](O)[C@@H](C)c1ccccc1	657795766	OEVROAYZYSCCJK-GUYCJALGSA-N	270.376	2.644	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)NC(C)(C)c2cnn[nH]2)CC(C)(C)C1	585130245	LCNABMOCTRBFCH-WDEREUQCSA-N	278.400	2.618	0	50	CFAA	
Cc1ncc2c(n1)[C@]1(CCCN(CC3CCC3)C1)CC2	1704337127	VZANAKWSMLHPQU-QGZVFWFLSA-N	271.408	2.865	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1Cl	317510	SUYFISPJARAHBU-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
OCCC[C@@H]1CCCN(Cc2cnccc2Cl)C1	670446915	LIPRXORIZSZFKV-LBPRGKRZSA-N	268.788	2.720	0	50	CFAA	
O=C1CC[C@H](c2ccc(-c3cnc4c(c3)CC[C@@H]4O)cc2)N1	906210608	ZQLUYJQOFNVRCI-CVEARBPZSA-N	294.354	2.679	0	50	CFAA	
COC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2	38513	HYUUOECEUSDWTC-UHFFFAOYSA-N	279.361	2.762	0	50	CFAA	
O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(O)c1	86814	ICESOAIKHIPWME-UHFFFAOYSA-N	299.355	2.999	0	50	CFAA	
CCSc1nnc(-c2cc(OC)cc(OC)c2)o1	415504	UVFLQLUMNLORPZ-UHFFFAOYSA-N	266.322	2.866	0	50	CFAA	
COC(=O)c1sc(=S)n(-c2ccccc2)c1N	425187	TVSSQEDFFUGSOL-UHFFFAOYSA-N	266.347	2.637	0	50	CFAA	
O[C@H]1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1	448050	SZWQTUDQCUAWBA-JTQLQIEISA-N	274.751	2.795	0	50	CFAA	aggregator
O=C(COC(=O)c1cnccn1)c1ccc2ccccc2c1	461110	TWFIXVKOSHDGPY-UHFFFAOYSA-N	292.294	2.670	0	50	CFAA	
CCc1ccccc1N1C(=O)c2ccccc2S1(=O)=O	611227	VLYDQVCYSCNMRL-UHFFFAOYSA-N	287.340	2.598	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)NCc1cccs1	621381	XCUFMGOCLDJBLF-UHFFFAOYSA-N	290.344	2.856	0	50	CFAA	
O=C(NCc1ccccc1Br)c1ccncc1	1053766	CXLQFLPZZJMHIP-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
Cc1ccc(NC(=O)COc2cccc(C=O)c2)cc1	2846674	COQINQPOACEUAC-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
CCOC(=O)C[C@H](N)c1ccc(F)cc1Br	3678393	FXJRCUZTASRZFH-JTQLQIEISA-N	290.132	2.541	0	50	CFAA	
CCCCc1c(C)[nH]c2nc3ccccc3n2c1=O	6700579	LEHRWMDUKCJKQZ-UHFFFAOYSA-N	255.321	2.827	0	50	CFAA	
O=C(Nc1ccc(Cl)cn1)[C@H]1CCCC[C@H]1C(=O)O	6742039	NXIHZQWVIKXYGU-VHSXEESVSA-N	282.727	2.565	0	50	CFAA	
CCCN(CCC)C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1	59740214	HRXICVUESMJOKX-AWEZNQCLSA-N	296.455	2.920	0	50	CFAA	
O=C(N1C[C@H]2CC[C@H]1C2)C1(c2ccccc2F)CC1	119199458	RSKSJOCLJWMABE-RYUDHWBXSA-N	259.324	2.868	0	50	CFAA	
COC(=O)CCC(=O)N(Cc1ccco1)[C@@H](C)C(C)C	63868814	GFMSAFMHZXPFAN-LBPRGKRZSA-N	281.352	2.606	0	50	CFAA	
CCCCCN[C@@H](NC(=O)OC)C(Cl)(Cl)Cl	25626722	DJDABFBGMPVGMB-ZETCQYMHSA-N	291.606	2.819	0	50	CFAA	
C[C@H]1CCCN(CCC(=O)N(C)Cc2ccc(F)cc2)C1	20537866	YKKLNZGNEQCLRA-AWEZNQCLSA-N	292.398	2.906	0	50	CFAA	
CCc1nnsc1C(=O)N[C@@](C)(C1CC1)C(F)(F)F	331927151	QIQJHMIRZVRLGE-JTQLQIEISA-N	293.314	2.561	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCCC[C@@H]1c1cn[nH]c1	172121358	PQGUISJGZNODDC-CYBMUJFWSA-N	286.335	2.643	0	50	CFAA	
Cc1c(F)cccc1CN(C)CCCn1cccn1	215812591	DPMKMSJMRKFDSO-UHFFFAOYSA-N	261.344	2.853	0	50	CFAA	
CC(C)(C)c1n[nH]c(CN2CCC[C@H]2c2ccncc2)n1	331608467	NHZXTRCIQVKNHS-ZDUSSCGKSA-N	285.395	2.834	0	50	CFAA	
C[C@@H]1CCC[C@@H](NC(=O)Cc2ccc(F)cn2)[C@@H]1C	253404611	BJRILRVXIAQMBS-JTNHKYCSSA-N	264.344	2.704	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)CCCc1cn[nH]c1	77457710	ORYIAMYQEQEMDG-HNNXBMFYSA-N	293.411	2.540	0	50	CFAA	
O=C1NCCCc2[nH]c(CSCc3ccccc3)nc21	215368769	GRKPUKNKNIDZKX-UHFFFAOYSA-N	287.388	2.519	0	50	CFAA	
CCc1ccc(CN2CCN(C[C@H]3CCCO3)CC2)s1	156815409	FSACVWVKNMGHGJ-CQSZACIVSA-N	294.464	2.607	0	50	CFAA	
CS(=O)(=O)c1cc(Cl)cc(Br)c1	218687530	VWQJEFABVOZLAS-UHFFFAOYSA-N	269.547	2.506	0	50	CFAA	
CC1(C)CN(C(=O)c2cnc(C3CC3)[nH]2)[C@@H]1C1CC1	335414405	HCTHZIMBAYWAHW-GFCCVEGCSA-N	259.353	2.548	0	50	CFAA	
O=C(c1cccc(O)c1)N1CCC(Cc2cccnc2)CC1	335972041	UPALCQWPFFEKIR-UHFFFAOYSA-N	296.370	2.882	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CC[C@@]2(CCc3ccccc3O2)C1	336448428	NNXVRAOIXHYVKW-SFHVURJKSA-N	296.370	2.933	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NC(=O)NCCC[C@H]1CCCCO1	242242343	XUATXNYYGRIOEN-QLFBSQMISA-N	298.427	2.593	0	50	CFAA	
CCC1(CNC(=O)c2cc3ccccc3c(=O)[nH]2)CCC1	175808289	ZTHPDRVBUXHTKW-UHFFFAOYSA-N	284.359	2.838	0	50	CFAA	
CCC[C@@]1(CO)CCN(C(=O)c2cnc(C(C)C)s2)C1	290765716	VQTVLTPZDDPZQR-OAHLLOKOSA-N	296.436	2.891	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Oc2ccccn2)cc1C	231416090	SLALJPVRLIRPQG-UHFFFAOYSA-N	277.345	2.775	0	50	CFAA	
COCCOCc1cc(F)ccc1Br	230533754	DSTCOIASTHMSBW-UHFFFAOYSA-N	263.106	2.751	0	50	CFAA	
CCCSc1ccc(NC(=O)N2CC[C@@H](O)C2)cc1	95505382	UFWFYVNENCAUHK-GFCCVEGCSA-N	280.393	2.787	0	50	CFAA	
CCc1cc(-c2ccccc2CO)nc(N2CCCC2)n1	426445701	XNASVBVWAFVHTN-UHFFFAOYSA-N	283.375	2.799	0	50	CFAA	
CC(C)C[C@H]1CC(=O)N(Cc2cncn2CC(C)C)C1	95522277	LNIXKPQECDDGKZ-AWEZNQCLSA-N	277.412	2.934	0	50	CFAA	
CC(C)n1nc([C@@H]2CCOC2)nc1-c1n[nH]c2ccccc12	97394354	KXJQHHKGJCMMCZ-LLVKDONJSA-N	297.362	2.906	0	50	CFAA	
C[C@H](C(=O)Nc1ccccn1)N(C)C1Cc2ccccc2C1	244734288	NCTWTSNKKSJGBV-CYBMUJFWSA-N	295.386	2.508	0	50	CFAA	
O=C(c1cncs1)N1CCC[C@@H]1Cc1ccccc1	298168790	YEHSPBGUFNDFJF-CYBMUJFWSA-N	272.373	2.990	0	50	CFAA	
Cc1cc2oc(-c3ccc(O)cc3)c(CC(=O)O)c2c(O)n1	604404633	GJGUEQNESSAQSJ-UHFFFAOYSA-N	299.282	2.842	0	50	CFAA	biogenic
C[C@@H](O)CN(Cc1noc(C(C)(C)C)n1)c1ccccc1	299651861	OUSYLRRQJRPSFF-GFCCVEGCSA-N	289.379	2.755	0	50	CFAA	
O=c1onc(-c2cccs2)n1Cc1ccncc1Cl	184548395	LUCPIQCEHFFCAI-UHFFFAOYSA-N	293.735	2.662	0	50	CFAA	
Cc1cc(CN[C@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)on1	184557479	TZLKWKBHQHXVSS-STQMWFEESA-N	295.383	2.518	0	50	CFAA	
Cc1ccc(-n2ncc3c(N)c4c(nc32)CCCC4=O)cc1	618257089	QNXUNPZCGFAPGA-UHFFFAOYSA-N	292.342	2.830	0	50	CFAA	
CC[C@H](NC(=O)Cc1ccccn1)c1nc(C)c(C)s1	670463556	QJKSXNNADJQEAS-ZDUSSCGKSA-N	289.404	2.965	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@](C)(CCO)c1ccccc1	65337367	ZYSSURJBUNKAFX-HNNXBMFYSA-N	265.353	2.809	0	50	CFAA	in-vitro
O=C(O)c1ccc(-c2ccccc2C(=O)O)cc1F	65339798	YNOGECZNEPCVQJ-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1CCC[C@H](C(=O)O)CC1	1554770486	NSKDBCZQSCYLAP-UWVGGRQHSA-N	257.330	2.545	0	50	CFAA	
Cc1cc(SCc2ncccn2)nc(-c2ccccn2)n1	1875288118	NVASNFDHBNIGJI-UHFFFAOYSA-N	295.371	2.929	0	50	CFAA	
C[C@H](ONC(=O)C[C@@H]1OCc2ccccc21)c1ccncc1	1875298345	XUBNRHYHMSPODI-LRDDRELGSA-N	298.342	2.852	0	50	CFAA	
Cc1noc2ncc(CNCc3cncc4c3CCC4)cc12	1875284223	QVZUPNABPWKJNT-UHFFFAOYSA-N	294.358	2.705	0	50	CFAA	
FC(F)c1n[nH]c2c1CN(CC1([C@H]3CCCO3)CC1)CC2	1875397411	YZRBTYORMASUNT-GFCCVEGCSA-N	297.349	2.665	0	50	CFAA	
Oc1nc(-c2cnn(-c3ccccc3)n2)nc2ccccc12	1875335086	RUMQBSHTGIMOPI-UHFFFAOYSA-N	289.298	2.583	0	50	CFAA	
CCCN(Cc1cccc(OC)c1)C(=O)c1ccnnc1	952872048	IOVZDABBURSBLF-UHFFFAOYSA-N	285.347	2.538	0	50	CFAA	
Cc1[nH]c2ccc(Cl)cc2c1C(=O)NCCC1(N)CC1	1775988312	SGLBXKDXBVNELQ-UHFFFAOYSA-N	291.782	2.741	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)[C@H]1C[C@H]1c1ccco1	408474284	OCQTWYLKNUCLNZ-CXTNEJHOSA-N	291.391	2.951	0	50	CFAA	
CCc1ncnc(N2CCO[C@@H](c3cccs3)C2)c1F	271146631	ZNEAHFMGYOVGDZ-LLVKDONJSA-N	293.367	2.818	0	50	CFAA	
CN1CC[C@@H]2CCN(c3ccc4ccccc4n3)[C@@H]2C1	272208005	PRWOWSLDXGKOGO-GDBMZVCRSA-N	267.376	2.765	0	50	CFAA	
COCC(=O)Nc1cccnc1-c1ccc(C)s1	187085980	VGMVVCZPUJDAQI-UHFFFAOYSA-N	262.334	2.703	0	50	CFAA	
O=C(N[C@H]1C[C@@H]1c1ccc(F)cc1)c1cc(C2CC2)[nH]n1	170596090	KGAAHMFUOHWZLE-OCCSQVGLSA-N	285.322	2.712	0	50	CFAA	
CC[C@H](C)OCC(=O)Nc1cc(C(F)(F)F)ccn1	170593459	TWUQITWNLFWTQT-QMMMGPOBSA-N	276.258	2.854	0	50	CFAA	
CCCOc1cccc(NC(=O)NC[C@H]2CC[C@@H](O)C2)c1	170608477	CPOAQUWSFQGIFP-GXTWGEPZSA-N	292.379	2.758	0	50	CFAA	
O=C(c1ccnnc1)N1CCC(c2ccsc2)CC1	188627248	VNCSIRCSVBVPHA-UHFFFAOYSA-N	273.361	2.558	0	50	CFAA	
Cc1cc(C)c(NC(=O)CCc2ccncc2)cc1O	584908588	GKDYDUIOKVULLQ-UHFFFAOYSA-N	270.332	2.975	0	50	CFAA	
O=C(c1ccc2[nH]cnc2c1)N1CCC([C@H]2CCCO2)CC1	189812972	FLIBCZNIRQQKMO-MRXNPFEDSA-N	299.374	2.594	0	50	CFAA	
Cc1cc2cc(NC(=O)[C@H]3CCCc4nn[nH]c43)ccc2[nH]1	646655409	QOBUVADTZMLTSA-LBPRGKRZSA-N	295.346	2.653	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](Nc1ncc(C(=O)O)cn1)CC2	652535945	BZBXPAJDZDPJSQ-ZDUSSCGKSA-N	269.304	2.583	0	50	CFAA	
COC[C@@H]1CCN1C(=O)c1c[nH]cc1-c1ccccc1	567901318	FNAZPLDYGFFIAN-ZDUSSCGKSA-N	270.332	2.543	0	50	CFAA	
Cc1ncncc1[C@H](C)NC[C@]1(C)CCO[C@@H]1C1CC1	571418442	YEROYFKUQAHCID-XZJROXQQSA-N	275.396	2.641	0	50	CFAA	
Cc1cccc2nc(NC(=O)c3cccnc3)[nH]c12	1857718038	LKTCMVNAWKDFBQ-UHFFFAOYSA-N	252.277	2.519	0	50	CFAA	
CCn1nc(CC(C)C)cc1C(=O)Nc1onc(C)c1C	1875248508	UVFXEYGGFAZKKK-UHFFFAOYSA-N	290.367	2.959	0	50	CFAA	
CCC(CC)(CNC(=O)c1ccc(Cl)cc1)C(=O)O	137625045	OZYKUNSAZQQLFK-UHFFFAOYSA-N	283.755	2.961	0	50	CFAA	
O=C(Nc1nccs1)c1cc2c(s1)CCOC2	264039507	XQEIWDHKTCSNMN-UHFFFAOYSA-N	266.347	2.530	0	50	CFAA	
CC1=CC2(CCN(c3ccncc3F)CC2)OCC1	1772704566	JLFDFQGLXRMXDB-UHFFFAOYSA-N	262.328	2.926	0	50	CFAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CC1CCCC1	1857676583	UTBJXGOWJCOGQV-WOSRLPQWSA-N	279.380	2.811	0	50	CFAA	
CCc1ccc(C2=NNC(=O)[C@H]3CCCC[C@@H]23)cc1	20095837	UCUBQIVFNNCLFZ-KGLIPLIRSA-N	256.349	2.889	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	307305	BXMZZSHWSMMCFA-NEPJUHHUSA-N	289.331	2.691	0	50	CFAA	
c1nc2n(n1)C[C@H](NC1CCC3(CCCC3)CC1)CC2	335712176	OVFYKZSXSULPCL-CQSZACIVSA-N	274.412	2.686	0	50	CFAA	
Cn1cncc1CN[C@H]1CCSc2ccc(F)cc21	112343655	LUDWXHKRLAUKDX-ZDUSSCGKSA-N	277.368	2.886	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1ccccc1OC	2784678	SBCHPPQWPRGNCZ-UHFFFAOYSA-N	264.369	2.756	0	50	CFAA	
CCOc1ccc(CN(C)C2CCN(C)CC2)cc1	4977871	BOUKKPILYRESDW-UHFFFAOYSA-N	262.397	2.611	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1cc(F)cc(Cl)c1	263145572	HCHJHPMRGRBCMB-BDAKNGLRSA-N	299.729	2.804	0	50	CFAA	
NC(=O)c1ccc(NC(=O)Cc2cccc(Cl)c2)cc1	67787432	KKGMPBDVAPUJDY-UHFFFAOYSA-N	288.734	2.620	0	50	CFAA	
Cc1ccc(CN2CCC[C@@H]2c2cccnc2)nn1	414439026	JZKCWLFCCIJSPF-OAHLLOKOSA-N	254.337	2.517	0	50	CFAA	
CC(C)c1cc(NCCCCCN(C)C)ncn1	95368733	HHJUHQHWGRNRQO-UHFFFAOYSA-N	250.390	2.744	0	50	CFAA	
COc1ccc(CN(C)CC[C@H]2CCOC2)cc1OC	670439700	FIQBVNQEWPIYBX-ZDUSSCGKSA-N	279.380	2.562	0	50	CFAA	
O=C(O)c1cc(Cl)cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1	386728177	BMTZLFNDQPZTAT-GRYCIOLGSA-N	295.722	2.544	0	50	CFAA	
O=C(O)C(=O)NC1(c2ccc(Cl)s2)CCCCC1	2029097	VQTKRGAELWAYAG-UHFFFAOYSA-N	287.768	2.762	0	50	CFAA	
CC[C@H](C(=O)NCc1ccncc1)c1ccccc1	30798	RWQPVSKWCCBCND-HNNXBMFYSA-N	254.333	2.892	0	50	CFAA	
c1cn(-c2ncnc3sc4c(c23)CCCC4)cn1	301104	JPHLSADCHGWUJS-UHFFFAOYSA-N	256.334	2.756	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1CC=CC[C@]1(C)C(=O)O	376816	IDOGBYSDDZYOLT-ZBEGNZNMSA-N	289.331	2.691	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)CC(C)C)c1	455613	XPDQOKSASXMKCA-UHFFFAOYSA-N	250.367	2.854	0	50	CFAA	
O=C(NC1CCCCCC1)[C@@H]1COc2ccccc2O1	468815	ABDJJTVTPKPHOA-HNNXBMFYSA-N	275.348	2.665	0	50	CFAA	
CCN(CC)C(=O)/C(Cl)=C(/C)OP(=O)(OC)OC	1849744	RGCLLPNLLBQHPF-CMDGGOBGSA-N	299.691	2.743	0	50	CFAA	
Cc1cc(CC(=O)Nc2nc(C)c(C)c(C)n2)cc(C)n1	2356139051	LGISLHQMJXVPOB-UHFFFAOYSA-N	284.363	2.595	0	50	CFAA	
Oc1ccccc1-c1nc2c3ccccc3ncn2n1	2806298	WPLMHEYWNLNDIG-UHFFFAOYSA-N	262.272	2.650	0	50	CFAA	
CC(C)(C)[C@H]1CN(CCC(=O)O)C[C@@H](c2ccccc2)O1	2356142258	KTJIGCTXBGFWNC-LSDHHAIUSA-N	291.391	2.949	0	50	CFAA	
Cc1cc(C)cc(OCCCCCCNCCO)c1	2901650	GMPOFFZLPLHBNG-UHFFFAOYSA-N	265.397	2.825	0	50	CFAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1cc(-c2ccncc2)no1	2356153912	ZXKGRULAOYECAW-FICVDOATSA-N	299.374	2.614	0	50	CFAA	
O=C1NC[C@H]2CN(Cc3ccc(C4CCCC4)s3)C[C@@H]12	2356155854	PBRBAMDADPLRRF-GXTWGEPZSA-N	290.432	2.584	0	50	CFAA	
COc1cc2c(cc1-c1cnn(CC3CC3)c1)OCO2	2356169583	DGRUQJFLWLXOPA-UHFFFAOYSA-N	272.304	2.697	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2ccc(CC(=O)O)cc2)c1	4870280	HMMXPESJSIWIQK-UHFFFAOYSA-N	299.326	2.640	0	50	CFAA	
CCCc1nnc2sc(-c3ccc(F)cc3)nn12	6743322	BTBKHJCXOUFGAQ-UHFFFAOYSA-N	262.313	2.944	0	50	CFAA	
CCCC[C@H]1CCCN1C(=O)CSc1nc(CC)n[nH]1	55109019	BVOIWXRRNOJITE-NSHDSACASA-N	296.440	2.640	0	50	CFAA	
CC(C)Oc1ccccc1-c1nc(-c2cnccn2)no1	348867150	POBMXNGLHYMXJX-UHFFFAOYSA-N	282.303	2.981	0	50	CFAA	
COc1ccc(OC)c(NC(=O)Nc2ccncc2)c1	22018776	JMGUIMDZDHVKMT-UHFFFAOYSA-N	273.292	2.743	0	50	CFAA	
Cc1ccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)cc1	21806909	FVFZTMBALIRIGO-UHFFFAOYSA-N	283.253	3.000	0	50	CFAA	
COC(=O)c1cc(NC(=O)C(C)C)ccc1Cl	26884408	SPHNOIZPPUKICE-UHFFFAOYSA-N	255.701	2.721	0	50	CFAA	
CCN(CC)Cc1cccc(C(=O)Nc2cnns2)c1	67688669	JZFVWBQTYWJGAG-UHFFFAOYSA-N	290.392	2.632	0	50	CFAA	
COC(=O)c1c(C)[nH]c(-c2ccc(OC)c(F)c2)c1O	4785124	OEKJROKEIXHBCV-UHFFFAOYSA-N	279.267	2.630	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)C(C)(C)c2c(C)noc2C)o1	331232412	RHAHUVPWMULIHZ-JTQLQIEISA-N	291.351	2.743	0	50	CFAA	
COc1ccc(N2C(=O)[C@@H]3CCCCCN3C2=O)c(C)c1	367514796	UMARSYMIYIVKAM-AWEZNQCLSA-N	288.347	2.715	0	50	CFAA	
COc1ccc(Br)c(Br)n1	79052098	RBJHXRAOMXXAMS-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	
CNCCC(=O)N(C1CC1)C1CC(c2ccccc2C)C1	262524268	LCDFIIZPCOCSBO-UHFFFAOYSA-N	286.419	2.842	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1c(F)cccc1Cl)CC(=O)N2	72115970	AODOLBXIQGJTRY-MRVPVSSYSA-N	293.729	2.995	0	50	CFAA	
OCC[C@@H]1CCN(Cc2ccc(Br)cc2)C1	161587071	HSMUVKQKFIACGY-LBPRGKRZSA-N	284.197	2.653	0	50	CFAA	
O=C1CSc2ccccc2N1C[C@H]1CCCCO1	95367393	GLALDUJNXQSIRU-LLVKDONJSA-N	263.362	2.694	0	50	CFAA	
Cc1nc([C@H]2CCOC2)nn1-c1cccc(Cl)c1	97347357	BKRQBIMBPYFCHX-JTQLQIEISA-N	263.728	2.733	0	50	CFAA	
Fc1ccc(N2CCC[C@@H](CN3CCCCC3)C2)nc1	96138148	WGTKAQZQSWHFKB-AWEZNQCLSA-N	277.387	2.923	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	239310484	IMHNCSWFDZKIPV-OMDWYFEUSA-N	293.366	2.807	0	50	CFAA	
O=C(Nc1ccc2ncccc2c1)N[C@H]1CC[C@H](O)CC1	244715766	LBTCMRSMLVWXJS-MQMHXKEQSA-N	285.347	2.660	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)N[C@H](C)c2nc[nH]n2)c(C)s1	182341898	IIUIJFVZGQQKCW-DTWKUNHWSA-N	293.396	2.604	0	50	CFAA	
CCOc1cc(CN(C)Cc2nc[nH]c2C)ccc1OC	252493153	NALRFTDNJGJRMR-UHFFFAOYSA-N	289.379	2.757	0	50	CFAA	
O=C(O)c1ncc(C(F)(F)F)cc1OCC(F)(F)F	263624549	RLMGQWQAQKNUGN-UHFFFAOYSA-N	289.131	2.740	0	50	CFAA	
O=C(NCCC1=CCCCCC1)N[C@@H]1CCCC[C@H]1O	185265626	IAJHJQFLHPEAFB-HUUCEWRRSA-N	280.412	2.870	0	50	CFAA	
COCC[C@@H]1CN(Cc2oc3ccccc3c2C)CCO1	824384172	WPAFZTNIGIVACE-CQSZACIVSA-N	289.375	2.979	0	50	CFAA	
C[C@@H](NC(=O)Cc1cccc(O)c1)C1=CCCCC1	827989614	CCWWUOMTOLEZMH-GFCCVEGCSA-N	259.349	2.940	0	50	CFAA	
Cc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCC1	821810127	NHCHTEBHBRSNBH-UHFFFAOYSA-N	274.364	2.872	0	50	CFAA	
Cc1cc(O)nc2ccc(NC(=O)C(F)(F)F)cc12	669368878	OHQTZTQRZHGMEL-UHFFFAOYSA-N	270.210	2.750	0	50	CFAA	
CN(Cc1cccc(O)c1Cl)CC1(CO)CCC1	670451727	PPQKNVVGMGAIBS-UHFFFAOYSA-N	269.772	2.640	0	50	CFAA	
CCc1ccc(CN(C)CCn2nc(C)cc2C)nc1	670454134	QCXHZQXXCVPILJ-UHFFFAOYSA-N	272.396	2.589	0	50	CFAA	
COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2ccccc21	165797624	MOQOOHFQAZWRQT-ZDUSSCGKSA-N	291.347	2.694	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC(=O)C2)CC1	95740480	ZXXJXEXKMUZKPG-UHFFFAOYSA-N	253.342	2.757	0	50	CFAA	in-vitro
CN1C(=O)CN(C(=O)Nc2ccccc2)Cc2ccccc21	1364888180	MJLXKLGDNPCALV-UHFFFAOYSA-N	295.342	2.697	0	50	CFAA	
CC(C)(C)OC(=O)NCCCCNC(=O)OC(C)(C)C	90636376	OWOZLAYXMYQYNC-UHFFFAOYSA-N	288.388	2.816	0	50	CFAA	in-vitro
COc1ccc(-c2ncc(C(=O)N(C)C)s2)cc1OC	278112847	XPZOPRRTILXKSB-UHFFFAOYSA-N	292.360	2.529	0	50	CFAA	
Cc1cccnc1OC1CCN(Cc2cccnc2)CC1	279301712	QIEGXIITVODNKQ-UHFFFAOYSA-N	283.375	2.828	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2Cl)C[C@@]2(CCOC2)O1	280316379	QBVIORNWMHXDDX-IUODEOHRSA-N	281.783	2.720	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)Nc1ccc2c(c1)CCCO2	171388257	QTCJHXKFVMNHRH-LBPRGKRZSA-N	290.363	2.560	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC(C2CC2)C1	812315434	WAEWJDTWQVJGQF-UHFFFAOYSA-N	251.717	2.609	0	50	CFAA	
COc1ncccc1-c1nccn1[C@H]1CCSC1	1875243293	ZRPUBQMFSGDVQG-JTQLQIEISA-N	261.350	2.632	0	50	CFAA	
O=C(O)c1cc2ccnc(Br)c2s1	575441861	DTHRRQRNJLZQJK-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	
O=C(O)c1cccnc1N1CC[C@@H](CC(F)(F)F)C1	647453529	KMFWAHICAWWTBR-QMMMGPOBSA-N	274.242	2.559	0	50	CFAA	
Cc1ccccc1CC(=O)Nc1ccccc1C(=O)N(C)C	14562122	WIJOBUKMZRIASZ-UHFFFAOYSA-N	296.370	2.878	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)cc1Cl)NC1CC1	16577228	VZFQGBGBDKMITN-UHFFFAOYSA-N	280.176	2.575	0	50	CFAA	
c1cncc(CN(Cc2cccc3ccnn23)C2CC2)c1	1857697252	MBPJQTLJTWWDKX-UHFFFAOYSA-N	278.359	2.894	0	50	CFAA	
Cc1ccoc1C(=O)N1CCN[C@H](c2cccc(F)c2)C1	252497004	PXIAZDQBQAZGFE-AWEZNQCLSA-N	288.322	2.514	0	50	CFAA	
Cc1coc(C(=O)N2CCc3ccccc3[C@@H]2CO)c1C	585081939	FEJWTRROLIVOGQ-HNNXBMFYSA-N	285.343	2.628	0	50	CFAA	
CC(C)c1nccnc1NC(=O)c1ocnc1C(F)F	906427022	QRUYVNIBOXLATQ-UHFFFAOYSA-N	282.250	2.778	0	50	CFAA	
CC(=O)Nc1sc(=N)[nH]c1-c1ccc(Cl)cc1	1857796340	KBZVAXRXDFCINX-UHFFFAOYSA-N	267.741	2.834	0	50	CFAA	
CC1(C)CC(Oc2ccc(Cl)nn2)CC(C)(C)N1	146745055	QNZZWJGBBWNRHW-UHFFFAOYSA-N	269.776	2.818	0	50	CFAA	
Fc1ccc(-c2cc(CNC3CCOCC3)on2)cc1	534591464	QNSKAVDUEHAVLP-UHFFFAOYSA-N	276.311	2.749	0	50	CFAA	
C[C@@H](NCc1cccc2[nH]ccc12)[C@H](O)C(F)(F)F	631234588	DUFABZCIKUASSG-PELKAZGASA-N	272.270	2.569	0	50	CFAA	
NC(=O)[C@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1	617677	FMARMUWIFYJZQJ-ZDUSSCGKSA-N	297.358	2.569	0	50	CFAA	
Fc1ccc([C@@H]2NC(S)=NC3=C2N2CCC3CC2)cc1	19117651	SYWOYULYYTYSIU-LBPRGKRZSA-N	289.379	2.693	0	50	CFAA	
Cc1c(-c2nc([C@H]3CC[C@H](F)C3)no2)cnc2ccnn12	2325788845	LQQXPLWFLQALBZ-UWVGGRQHSA-N	287.298	2.693	0	50	CFAA	
CCS[C@@H](C)c1noc(-c2cnc3ccnn3c2C)n1	2325788976	XGVOBVUCFZDOLJ-VIFPVBQESA-N	289.364	2.902	0	50	CFAA	
CN[C@H](CO)c1cccc(-c2ccc(C3(N)CC3)cc2)c1	2325796694	DTWWCDSALJTOIT-QGZVFWFLSA-N	282.387	2.554	0	50	CFAA	
Nc1nccc(-c2ccc(Br)s2)n1	168115	KXVXIEVIIDZAHN-UHFFFAOYSA-N	256.128	2.550	0	50	CFAA	
O[C@@H](CNC(=S)Nc1ccccc1)c1ccccc1	445090	XSGPVHATPHHRIG-AWEZNQCLSA-N	272.373	2.707	0	50	CFAA	
COc1c(-c2cc(C)n[nH]2)c(O)c(OC)c2occc12	488165	FQVWBZQWMPFNMW-UHFFFAOYSA-N	274.276	2.854	0	50	CFAA	biogenic
C[C@]1(C(=O)NCc2cccs2)CC1(Cl)Cl	2115660	DDFFQGWMUWYOHI-SECBINFHSA-N	264.177	2.948	0	50	CFAA	
CCOC(=O)N[C@@H](SC)C(Cl)(Cl)Cl	2141204	ALGONAJZYHRAIS-BYPYZUCNSA-N	266.577	2.792	0	50	CFAA	
O=C(O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1	2549602	LKXHZSKSXGAYPW-UHFFFAOYSA-N	282.649	2.907	0	50	CFAA	
CCCn1cnnc1[C@@H](C)Nc1c(C)c(C)nc2ccnn12	2356150302	WDSZFPBLDAETOL-GFCCVEGCSA-N	299.382	2.521	0	50	CFAA	
CC(C)NCC(O)(c1ccccc1)c1ccccc1	4073689	NYVYHGOULWNYJM-UHFFFAOYSA-N	255.361	2.921	0	50	CFAA	
Fc1ccc(CNCc2ccc3c(c2)OCO3)cc1	4110846	QZYDHJQNBCPBGJ-UHFFFAOYSA-N	259.280	2.844	0	50	CFAA	
CC(C)(C)c1nnc(NCc2c(F)ccc(O)c2F)o1	225516326	MHLBHOBEBHZXEY-UHFFFAOYSA-N	283.278	2.963	0	50	CFAA	
Cc1oc(-c2ccccc2Cl)nc1CN1CCNCC1	57604901	DINYZEUZGYBBKC-UHFFFAOYSA-N	291.782	2.709	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(F)cc1F	248161021	XMTXBSCSRYHILS-HUUCEWRRSA-N	294.345	2.664	0	50	CFAA	
C[C@H](NC(=O)c1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CC[C@H]1C2	101706734	SFQKGCQPVVJJGO-MNXVOIDGSA-N	287.359	2.970	0	50	CFAA	
COC[C@@H](C)Nc1cc(C)c2cccc(OC)c2n1	23550189	XFEDYWUUWJLMAQ-LLVKDONJSA-N	260.337	2.999	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2csc(C)n2)c1	65395490	DHCYEDSZQTVTFD-LLVKDONJSA-N	289.404	2.858	0	50	CFAA	
CC(C)(CN)c1ccc(I)cc1	112939607	PQSDHRVVNHJLEJ-UHFFFAOYSA-N	275.133	2.528	0	50	CFAA	
CCCO[C@H](C)CNC(=O)c1csc(CCC)n1	216410488	LGVMHXMNGSPZGE-SNVBAGLBSA-N	270.398	2.641	0	50	CFAA	
Cc1c[nH]c(CN(C)C[C@@H](C)Oc2ccccc2)n1	20601547	JIEOCSXJJWKSTL-CYBMUJFWSA-N	259.353	2.617	0	50	CFAA	
O=C(Nc1cnc(-c2ccccc2)nc1)c1cncc(F)c1	120390246	CMPASLGBMHFSKB-UHFFFAOYSA-N	294.289	2.930	0	50	CFAA	
CC1=NN(c2ccc(Br)cc2)C(=O)CC1	184591	GDWHFUIFTPFUES-UHFFFAOYSA-N	267.126	2.952	0	50	CFAA	biogenic
CC(C)OCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@H]1C	253430949	SPNJUVCTJQQQFJ-TZMCWYRMSA-N	279.355	2.955	0	50	CFAA	
COc1cc2c(cc1CN(C)CCn1ccnc1)CCC2	215874485	GKBSFHRDAQBWER-UHFFFAOYSA-N	285.391	2.512	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)c(C)n1C(C)C	236706297	YTHZVTCMWDDZNA-ZDUSSCGKSA-N	292.379	2.623	0	50	CFAA	
O=C(Cc1c[nH]c2cc(F)ccc12)N1CC[C@@H]1C1CC1	334668038	FWGROKBCLQFHCL-OAHLLOKOSA-N	272.323	2.860	0	50	CFAA	
CCc1nsc(N2CC[C@]3(CNc4ccccc43)C2)n1	606443703	XUYHLXLLPDAHFP-HNNXBMFYSA-N	286.404	2.674	0	50	CFAA	
C[C@H]1[C@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	79041918	QQCOVXZKKNSHFI-WCQYABFASA-N	277.320	2.508	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)CC2CCCC2)cc1	48825147	DDRWOJBFFFAIQE-UHFFFAOYSA-N	274.364	2.955	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	225277778	KWJJDMUUDCCYMA-ABHRYQDASA-N	259.349	2.759	0	50	CFAA	
Cc1ccc2c(c1)SCC(=O)N2C[C@@H]1CCCO1	95362583	DJDJHYUKPFKLJX-NSHDSACASA-N	263.362	2.613	0	50	CFAA	
CC(C)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C(F)(F)F	238163531	MUJOGMJYEGHPQF-NSHDSACASA-N	299.289	2.943	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@H](C)C[C@@H]1c1cccnc1	182184448	JLYDMSHIGSBJGY-BDJLRTHQSA-N	298.390	2.574	0	50	CFAA	
CC1(C)CCCC[C@@H]1NC(=O)c1ccc2nc[nH]c2n1	541724164	WNVPALRRTUFDIV-LBPRGKRZSA-N	272.352	2.657	0	50	CFAA	
CC(C)[C@H]1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1	343092537	FCYQHFBNCDHPPX-LJISPDSOSA-N	265.397	2.839	0	50	CFAA	
CC(C)c1nc2c([nH]1)C[C@@H](C(=O)N[C@H]1C=CCCC1)CC2	299741997	APIIZQTUALSBFW-STQMWFEESA-N	287.407	2.863	0	50	CFAA	
Cc1nc(CNc2cc([C@H]3CCOC3)ncn2)sc1C	299762727	XHEDTDVCIULBAX-NSHDSACASA-N	290.392	2.666	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)Cc1nnc(C)s1	299758075	ASOJERFZPFUWRD-LBPRGKRZSA-N	262.382	2.825	0	50	CFAA	
Cc1csc(CN[C@H](C)CCn2ccnc2C)n1	584888370	FJCZXHOYXKWXRM-SNVBAGLBSA-N	264.398	2.525	0	50	CFAA	
COc1cc(Br)cc2c1OC[C@H](C(C)=O)C2	675063946	UTMSFZIZYJGPSL-SECBINFHSA-N	285.137	2.598	0	50	CFAA	
COc1c([C@@H]2CCCN2C(C)=O)c2ccccc2n1C	1875304928	ZRGHKMKHCBVEJH-AWEZNQCLSA-N	272.348	2.870	0	50	CFAA	
CC[C@H](NC(=O)[C@@H]1CCNC1)c1ccc(Cl)s1	269207422	FBMPWYPRCDHORM-BDAKNGLRSA-N	272.801	2.578	0	50	CFAA	
CC(C)c1ccc(-c2cnc(N3CCNCC3)cn2)cc1	899320354	ZTPPOSUDTDLKPI-UHFFFAOYSA-N	282.391	2.677	0	50	CFAA	
Cc1cccc(N(C)Cc2ccc(C(=O)N(C)C)[nH]2)c1C	170087195	QDSGRAKKGMHBNQ-UHFFFAOYSA-N	285.391	2.970	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)/C=C(\C)c2ccccc2F)C1	585086624	DTFQDVRSPMSNFE-JWAFFJSPSA-N	290.382	2.687	0	50	CFAA	
CC(C)(C)[C@@H]1NC(=O)CC[C@H]1NCc1cc2ccccc2[nH]1	585081907	XSLXTACUHWBUMU-NVXWUHKLSA-N	299.418	2.951	0	50	CFAA	
Cc1cccc2c1OCC[C@H]2NC(=O)CCc1ccncc1	191454298	FZJMBUXIHOLYBC-MRXNPFEDSA-N	296.370	2.963	0	50	CFAA	
c1nc(N2CCC[C@H](C3CCC3)C2)c2cc[nH]c2n1	664563862	ACQXVQZRHXOWQZ-LBPRGKRZSA-N	256.353	2.974	0	50	CFAA	
CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21	12430760	XSIATRPPAIBGLU-CQSZACIVSA-N	267.332	2.657	0	50	CFAA	
Cc1nnc2sc(-c3ccc(Br)cc3)nn12	16648196	GENVUWZMHZFYGO-UHFFFAOYSA-N	295.165	2.924	0	50	CFAA	
CCc1c(C)c2c(C)nn(-c3ccccc3)c2[nH]c1=O	17782090	CPAKPOBHHBCRSS-UHFFFAOYSA-N	267.332	2.893	0	50	CFAA	
CCCCc1c(C)[nH]c2[nH]n(-c3ccccc3)c(=O)c2c1=O	18222801	SWEHFOSAYDUXIU-UHFFFAOYSA-N	297.358	2.658	0	50	CFAA	
CCc1nccc(-c2nccn2[C@H](CC)c2ccnn2C)n1	1857678951	NNJWEVXBYBNJTI-CYBMUJFWSA-N	296.378	2.635	0	50	CFAA	
O=C1C[C@@H](Cn2ccnc2C2CCCCC2)CN1C1CC1	1857666834	DPSRDXILLYJQGB-ZDUSSCGKSA-N	287.407	2.942	0	50	CFAA	
Cc1ccc(CN2CCC[C@@]3(CCc4c[nH]nc43)C2)o1	1857694451	OSGLKTGVIOTERI-MRXNPFEDSA-N	271.364	2.791	0	50	CFAA	
CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1	402078	BVICRFJGNOHROJ-KGLIPLIRSA-N	289.331	2.691	0	50	CFAA	
O=C(O)c1ccc2c(c1)ncn2Cc1ccccc1	21516605	RBFKLENWRJKDSC-UHFFFAOYSA-N	252.273	2.783	0	50	CFAA	in-vitro
C[C@H]1CN(Cc2cn3cc(Cl)ccc3n2)[C@@H](C)CO1	225227463	AJVLTHAXNILYGZ-QWRGUYRKSA-N	279.771	2.597	0	50	CFAA	
CC(C)(C)CCCN1CCCC[C@@H]1CN1CCOCC1	225450016	DFBBERXTNDTUEW-MRXNPFEDSA-N	282.472	2.999	0	50	CFAA	
CC(C)[C@H](C)NC(=O)CN1CC[C@@H](c2ccccc2)C1	229720651	OFZKNLACSBIPCF-GOEBONIOSA-N	274.408	2.637	0	50	CFAA	
O=C(c1ccccc1)N1CCN(C2CCCCC2)CC1	13154411	GZVLNSKPUMFTFP-UHFFFAOYSA-N	272.392	2.777	0	50	CFAA	
CCN(Cc1c(C)nn(C)c1Cl)CC1CCOCC1	65387745	KBUANDPNLSRYAB-UHFFFAOYSA-N	285.819	2.630	0	50	CFAA	
O=C1C[C@@H](C(=O)NC2CCCCC2)[C@@H](c2ccccc2)O1	617331	LXSKUGUSHPZFBG-GDBMZVCRSA-N	287.359	2.740	0	50	CFAA	
Cn1cc(-c2nnc3n2CC[C@@H](c2ccccc2)CC3)cn1	2100539410	HKSFVPJGXLEVFR-AWEZNQCLSA-N	293.374	2.799	0	50	CFAA	
Cc1cc(-c2nnc3n2CC[C@@H](C(C)(C)C)CC3)n[nH]1	2100556737	GGNDWKAJNZQGDQ-NSHDSACASA-N	273.384	2.975	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)NCC(=O)C(C)C	135108059	DYUBQAFBVLJQKH-MNOVXSKESA-N	265.378	2.501	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)COc2ccccc2)cc1	43937	ZPIBNJSEYKTXBJ-UHFFFAOYSA-N	299.326	2.881	0	50	CFAA	
Cc1cc(C)n(-c2cc(N3CCCCC3)nc(C)n2)n1	299953	NBKPGCBMNZLNHC-UHFFFAOYSA-N	271.368	2.578	0	50	CFAA	
COc1cc2cc(NC(C)=O)[o+]c(C)c2cc1OC	391758	OHEYDHITHZAZJF-UHFFFAOYSA-O	262.285	2.998	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)Nc1ccccn1	456188	NQOOFSBALAYYJZ-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
O=C1OC[C@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]12	2356137543	PDJNUXVNHQIEST-VXNVDRBHSA-N	294.763	2.559	0	50	CFAA	
CCNC[C@@H](O)c1cccc(OC(=O)c2ccccc2C)c1	2944422	WDASUJRHAMQBAQ-QGZVFWFLSA-N	299.370	2.857	0	50	CFAA	
O=C(COc1ccc(Cl)c(Cl)c1)N1CCCC1	4842498	KLWKBPBWLVODLM-UHFFFAOYSA-N	274.147	2.995	0	50	CFAA	
COc1cccc(C2=CCN(c3ccccc3O)C(=O)N2)c1	4853382	WZBDYTYHKOBUIA-UHFFFAOYSA-N	296.326	2.972	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)N(C(C)C)C(C)C)c1	4870377	ITMFNRFREBJCRN-UHFFFAOYSA-N	263.337	2.871	0	50	CFAA	
COc1ccc(N2C(=O)c3ccccc3C2=O)cc1OC	6230863	KVQDWSUKYMWGFH-UHFFFAOYSA-N	283.283	2.504	0	50	CFAA	
CCc1ncnc(N[C@H](C)c2ncc(C)o2)c1F	226547048	CZSQIIKKIZXENC-MRVPVSSYSA-N	250.277	2.648	0	50	CFAA	
CC1=CC[C@H]2C(=O)N(c3cc(C)ccc3O)C(=O)[C@H]2C1	100396919	VWYSZSOCMKAVEZ-NEPJUHHUSA-N	271.316	2.546	0	50	CFAA	
FC(F)(F)[C@]1(c2nc(-c3ccccc3)no2)CCNC1	112636183	SIMKOTKFKJYYTR-GFCCVEGCSA-N	283.253	2.530	0	50	CFAA	
OCC[C@@H]1CN(Cc2ccsc2)CCN1C1CCCC1	22932638	ZMNBQQQTSQEENK-MRXNPFEDSA-N	294.464	2.559	0	50	CFAA	
Cc1nc(C)n(CCCN[C@@H](C)Cc2ccccc2F)n1	65385918	OCLMECSJMJDIHZ-LBPRGKRZSA-N	290.386	2.645	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2F)cc1	28580370	AIKPUPGEIHKOHX-UHFFFAOYSA-N	279.336	2.959	0	50	CFAA	
CC(C)Cn1cncc1CNC(=O)c1cc(C(C)C)on1	65469013	MDRPHWFQALIDIO-UHFFFAOYSA-N	290.367	2.581	0	50	CFAA	
Cc1c([C@H]2OCC[C@@H]2Nc2nc3ccccc3o2)cnn1C	328614652	WNWUPATYRHXZSG-DZGCQCFKSA-N	298.346	2.812	0	50	CFAA	
Cc1nn(C)c(C)c1C[C@@H](C)Nc1ccc(F)cn1	253415521	QEUGGKLEJQNZIO-SECBINFHSA-N	262.332	2.614	0	50	CFAA	
Cc1cc(NC(=O)c2cccnc2)n(Cc2ccccc2)n1	4745012	RKIFTEQUPCWBJO-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2cc(Cl)cs2)C[C@@H](C)N1	153841367	NDVNKIRJZPBOCA-NXEZZACHSA-N	286.828	2.543	0	50	CFAA	
Cc1csc(S(=O)(=O)N2CCCc3ncccc32)c1	333394123	HNTNQFSGGFELMV-UHFFFAOYSA-N	294.401	2.593	0	50	CFAA	
CNC(=O)Cc1ccc(-c2ccnc3c2ccn3C)cc1	77344287	YJBLAICZRMDDGL-UHFFFAOYSA-N	279.343	2.529	0	50	CFAA	
CCCc1ncc(C(=O)N[C@@H](C)C2(OC)CCC2)s1	332058248	WONQSEHQBNCFRR-JTQLQIEISA-N	282.409	2.783	0	50	CFAA	
CCCC[C@@]1(C)NC(=O)[C@H](C(Cl)(Cl)Cl)O1	71771161	CNHJJRABEVWTKQ-SVRRBLITSA-N	274.575	2.778	0	50	CFAA	
N[C@@H]1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)C1	237983828	JYINMOAXPCPAOP-XNPJLODASA-N	285.174	2.566	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)N1CCC[C@@H](C)C1	72433280	SLFWQFAHTOLBHI-OLZOCXBDSA-N	277.364	2.721	0	50	CFAA	
O=C(c1ccccc1O)N1CC[C@@H](c2ccco2)C1	369242858	ZUABKDFEFCJSCL-LLVKDONJSA-N	257.289	2.615	0	50	CFAA	
O=C(C[C@@H]1CCNC1)Nc1ccc2nc(C3CC3)oc2c1	130122863	LIMIVJNSWCALJD-JTQLQIEISA-N	285.347	2.643	0	50	CFAA	
O=C(O)[C@@H]1CCCN1Cc1ncc(-c2cccc(F)c2)o1	262188949	YEMYOYXZVCVPIX-LBPRGKRZSA-N	290.294	2.530	0	50	CFAA	
CCNC(=O)CN1CCCC[C@H]1CCc1ccccc1	72125317	UWLKVLIUPAHXCB-INIZCTEOSA-N	274.408	2.610	0	50	CFAA	
CC1(C)NC(=O)CC[C@H]1NC1CC(c2cccc(F)c2)C1	374753946	VDHPVMGGUPLIBT-PESDSKBTSA-N	290.382	2.719	0	50	CFAA	
Cc1c[nH]c([C@@H](C)NC(=O)c2cc3ccccc3o2)n1	219933497	DLQQBQNRZNPDQX-SNVBAGLBSA-N	269.304	2.955	0	50	CFAA	
CCOC(=O)c1nsnc1Sc1ccccc1	43214952	VWBKXAIOGKEKPK-UHFFFAOYSA-N	266.347	2.866	0	50	CFAA	
O[C@H]1CCN(c2ccnc(-c3cccc4ccsc34)n2)C1	426402146	YCDBWEBSKFSBIA-LBPRGKRZSA-N	297.383	2.929	0	50	CFAA	
COC(C)(C)CNC(=O)N(C)[C@@H](C)c1nc(C)sc1C	426388063	VSBNLKDWGKMOOO-VIFPVBQESA-N	299.440	2.887	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)Cc1ccsc1)c1cccs1	225441939	OXWBSYCZJUAWLV-SNVBAGLBSA-N	295.385	2.684	0	50	CFAA	
CCOC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C[C@@H]1F	238285119	DITQMOAOUPYMFX-IINYFYTJSA-N	289.347	2.535	0	50	CFAA	
C[C@@H]1CN(C(=O)CCCc2cccs2)C[C@@]1(O)C1CC1	91289429	JHRVALPWKUJCAS-WBMJQRKESA-N	293.432	2.690	0	50	CFAA	
CC[C@@H](C(=O)NCCC1=CCCCC1)n1cccn1	91908325	RWTJTXAAFPSNQW-AWEZNQCLSA-N	261.369	2.841	0	50	CFAA	
Cc1ccc(-c2nc3c(c(=O)[nH]2)Cc2ccccc2OC3)o1	95524479	TZQZQTIEMOJNSR-UHFFFAOYSA-N	294.310	2.822	0	50	CFAA	
O=C1C[C@H](Cc2ccccc2)CN1Cc1ccccn1	95516721	BVHATROWGFCGOX-HNNXBMFYSA-N	266.344	2.673	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1	245328354	NYINCMQJDVVGCO-GYBADROVSA-N	291.709	2.791	0	50	CFAA	
COCCn1ccc2cc(C(=O)N3CCCC3)ccc21	1860234636	PNGJJCYTVYYSNG-UHFFFAOYSA-N	272.348	2.524	0	50	CFAA	
CCc1sc(C(=O)NC(C)(C)c2noc(C)n2)cc1C	299673060	RCMSKSAJSFWARA-UHFFFAOYSA-N	293.392	2.975	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@@]41[C@H]4C=C[C@@H](C4)[C@@]321	257357172	MLXNOWZZWJVSND-RWYJYJPASA-N	296.391	2.671	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](CCC2CC2)[C@@H]1C(=O)O	261361157	VCRAFQVQBLKLQG-NWDGAFQWSA-N	283.368	2.887	0	50	CFAA	
CCn1ncc(C)c1NC(=O)CCc1ccccc1OC	618446750	YCXLKIWEAAMMSJ-UHFFFAOYSA-N	287.363	2.791	0	50	CFAA	
Cn1cncc1C(=O)N1CCC2(CCCCCC2)C1	299786820	NLWVPMZZMPHWCP-UHFFFAOYSA-N	261.369	2.607	0	50	CFAA	
CCCCCc1nc(CCc2n[nH]c(C)c2C)n[nH]1	822859094	PQASRGXSKKOYSD-UHFFFAOYSA-N	261.373	2.663	0	50	CFAA	
C[C@H]1CC[C@H](NC(=O)NCc2cnc(Cl)cn2)CC1	864095358	HGXBHLDWFJJUHY-MGCOHNPYSA-N	282.775	2.508	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](n2c(CC)nc3ccccc32)C1	1353214948	JSKDBJOSTNWUSZ-CYBMUJFWSA-N	283.375	2.948	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H]2CCCCC[C@@]2(C(=O)O)C1	1535545215	RLUXAMDTTUIQBK-IAQYHMDHSA-N	283.368	2.888	0	50	CFAA	
Cc1cc(N[C@@H](C)C[S@](C)=O)c2cc(F)ccc2n1	273184909	QLZXRISDLOLHBR-OVWNDWIMSA-N	280.368	2.861	0	50	CFAA	
CC(C)(C)C(=O)Nc1ncccc1[Si](C)(C)C	169794043	WJGJZDHOKCDEGB-UHFFFAOYSA-N	250.418	2.611	0	50	CFAA	in-vitro
CC[C@@H](CO)NCc1c(C)nn(-c2ccccc2)c1Cl	186527688	WJMRGVBFASQNOY-LBPRGKRZSA-N	293.798	2.695	0	50	CFAA	
Cc1cscc1C(=O)NCC(F)(F)C(F)F	170611665	UKNSQHWNKDWONW-UHFFFAOYSA-N	255.236	2.687	0	50	CFAA	
CSC[C@H](C)C(=O)N(C)CCc1nc2ccccc2[nH]1	585130356	NUXSYDPHBHTTPX-NSHDSACASA-N	291.420	2.563	0	50	CFAA	
C[C@@H]1CN(CCC(=O)Nc2cccc(Cl)c2)C[C@@H](C)O1	19841526	VZXVISRXDAIVJZ-VXGBXAGGSA-N	296.798	2.778	0	50	CFAA	
Cc1cnc(N[C@@H](C)CCCC(C)(C)O)nc1N(C)C	1529095151	MQBINGWTXDWDPK-LBPRGKRZSA-N	280.416	2.593	0	50	CFAA	
CCc1nc(-c2cc(C3CC3)n(C)n2)n(C(C)(C)C)n1	1857676395	RWGXKKNKGXWABH-UHFFFAOYSA-N	273.384	2.873	0	50	CFAA	
Cc1cc(=O)oc2ccn(CCCc3ccccc3)c(=O)c12	1547211727	UHTCODCAYIIURE-UHFFFAOYSA-N	295.338	2.896	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1cn3cc(Cl)ccc3n1)C2	1772810864	PZRRGUSABJFKPS-BMIGLBTASA-N	289.766	2.860	0	50	CFAA	
C[C@@H]1Cc2cc(-n3ccnc3-c3cncn3C)ccc2O1	1772815853	ZXEBIRUSHWAPQM-LLVKDONJSA-N	280.331	2.596	0	50	CFAA	
CCCOC(=O)CSc1nc2ccccc2[nH]1	5295332	LRGCIURZMGMMQH-UHFFFAOYSA-N	250.323	2.608	0	50	CFAA	
Fc1ccc(N[C@@H]2CCCN(Cc3cc[nH]n3)C2)cc1	12317793	TXGNNQBTIYSKDR-CQSZACIVSA-N	274.343	2.625	0	50	CFAA	
CCNCc1cccc(Oc2nnnn2-c2ccccc2)c1	13717648	YZMFHNAYMWAYEM-UHFFFAOYSA-N	295.346	2.564	0	50	CFAA	
Cc1ccc(CN2CCc3nnc(C(C)C)n3CC2)cc1	19744515	SUCBWOQKVZOGBF-UHFFFAOYSA-N	284.407	2.768	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1[C@H]1C[C@H]12	169299850	HQGWLWWXSRABAP-RNUZFXTQSA-N	297.354	2.702	0	50	CFAA	
CCc1nc(CN2CCCC[C@H]2c2nccs2)n[nH]1	158113008	GMVDLJRLAJMDJD-JTQLQIEISA-N	277.397	2.551	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1C[C@@H]1c1ccsc1)C1CCOCC1	1857533007	XIKHQTYXUMFIRB-HONMWMINSA-N	279.405	2.783	0	50	CFAA	
CN(C)C(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	311912	SYNZSCMCQURKHL-UHFFFAOYSA-N	296.370	2.960	0	50	CFAA	
CCn1c(S)nnc1COc1cc(C)cc(C)c1	2526641	KLWQAJFLTRDFOU-UHFFFAOYSA-N	263.366	2.783	0	50	CFAA	in-vitro
CC(C)c1ccc(CC(=O)N2C[C@H]3CCN(C)[C@H]3C2)cc1	248084349	BAKFHTXTAMPJPK-SJORKVTESA-N	286.419	2.515	0	50	CFAA	
CC(C)c1ccc(C(=O)N(C[C@@H](C)C(=O)O)C2CC2)nc1	577507878	AKNRQTMEJXBCCN-LLVKDONJSA-N	290.363	2.530	0	50	CFAA	
COC1(C(=O)N=c2cc[nH]c3cccnc23)CCCCCC1	905825958	DPMMWMGUWAENNJ-UHFFFAOYSA-N	299.374	2.730	0	50	CFAA	
C[C@@H]1CCCN(C(=O)C2CCC(F)(F)CC2)[C@@H]1C(=O)O	235299338	UZLPSHDWYUHFSC-KOLCDFICSA-N	289.322	2.524	0	50	CFAA	
CC[C@H]1CCCN1CC(=O)N(C)Cc1ccccc1	340681113	PJTZRRUWHOKYLJ-HNNXBMFYSA-N	260.381	2.519	0	50	CFAA	
CO[C@]1(C)CCCN(Cc2ccc(C(=O)O)cc2)CC1	859798552	JFHKUFGHZLVESL-MRXNPFEDSA-N	277.364	2.776	0	50	CFAA	
CC[C@@H](Nc1ccc2c(c1)nnn2C)c1cnco1	2325799181	ZXYGYTWTDKUSJI-SNVBAGLBSA-N	257.297	2.520	0	50	CFAA	
CCOC(=O)C1=C(C)N(C)C(SC)=N[C@@H]1c1ccco1	52159	GEYWTRJTSPWUQV-GFCCVEGCSA-N	294.376	2.822	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1	243994	JDFIADVUVMFFAI-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1ccccc1C)NC(=O)C2	345174	HEHFYTCOGVXCST-GOSISDBHSA-N	297.354	2.774	0	50	CFAA	
CCSc1nnc2c3cc(F)ccc3n(C)c2n1	797147	SRGMXZLWLPUDGT-UHFFFAOYSA-N	262.313	2.768	0	50	CFAA	
Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Cl	1001954	SMZXVLVTWZXAJB-UHFFFAOYSA-N	288.731	2.529	0	50	CFAA	
Cc1c(C(=O)O)[nH]c(-c2[nH]c(C(=O)O)c(C)c2C)c1C	4831054	QOSNJPJQZRMMTI-UHFFFAOYSA-N	276.292	2.640	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C)c1	6726492	IEOPYOFYZSLLQY-OLZOCXBDSA-N	291.347	2.833	0	50	CFAA	
O=c1cc(CNC2CCCCC2)c2ccccc2[nH]1	8580073	YOLQBYKKRJNSRB-UHFFFAOYSA-N	256.349	2.950	0	50	CFAA	
Nc1ccc(-c2ccc(CO)o2)c(Br)c1	8701733	VJFCSXXVFITIJS-UHFFFAOYSA-N	268.110	2.784	0	50	CFAA	
CSC[C@H](C)C(=O)N1CCSC[C@H]1C1CCC1	416109069	JNEBWKBHPCMLFS-JQWIXIFHSA-N	273.467	2.730	0	50	CFAA	
Nc1ccc(I)c(Br)c1	28278302	HBCBLDVYTZWYLL-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	
CCOC(=O)c1ccc(Nc2ncccc2N)cc1	67172466	CTVSOEUFILRQPE-UHFFFAOYSA-N	257.293	2.584	0	50	CFAA	
Cc1nc(C(=O)N(Cc2cncs2)C2CC2)cs1	65409835	MGAFLZFNMGHHTP-UHFFFAOYSA-N	279.390	2.713	0	50	CFAA	
CCC(=O)Nc1cccc(NC(=O)c2ccncc2)c1C	26031269	QWBBFCAEEPUHBA-UHFFFAOYSA-N	283.331	2.991	0	50	CFAA	
CN(Cc1ccccc1)Cc1nc(=O)c2ccccc2n1C	22016395	ZXTYMGYBFDCUGR-UHFFFAOYSA-N	293.370	2.566	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCC[C@@H](c2nnc3n2CCC3)C1	119830900	KZHGCPWDRMNAKN-JONQDZQNSA-N	298.434	2.616	0	50	CFAA	
Cc1ccsc1CNc1ccc(N2CCOCC2)cn1	121807195	JVLUOEYPYZTZET-UHFFFAOYSA-N	289.404	2.900	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CC[C@@H](Cc2ccncc2)C1	252537646	LXYFUXDKRROEHF-ZDUSSCGKSA-N	297.358	2.652	0	50	CFAA	
NNc1ccc(Cc2ccc(Cl)cc2Cl)nn1	2558764	ONWHQODUHXQAOS-UHFFFAOYSA-N	269.135	2.660	0	50	CFAA	
CN(CCOc1ccccc1C(=O)O)C(=O)OC(C)(C)C	148149568	NXZPBXALCWTDLQ-UHFFFAOYSA-N	295.335	2.631	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)Nc1cccc(C(F)(F)F)n1	123709457	NFWGJILFXNGWNO-RNFRBKRXSA-N	259.231	2.630	0	50	CFAA	
COC(=O)c1cc2ccc(Br)cc2o1	72190658	SWFWGZFCUROKBN-UHFFFAOYSA-N	255.067	2.982	0	50	CFAA	
CCOC(=O)c1c(N)sc2c1-c1cccc(O)c1C2	31829563	DRXHVBOCIZTSMA-UHFFFAOYSA-N	275.329	2.784	0	50	CFAA	
CCC(CC)CC(=O)N1CC(N2CCCC[C@H]2C)C1	71761071	QSLCGVUICZLQOV-CYBMUJFWSA-N	266.429	2.898	0	50	CFAA	
c1ccc(CCCn2ccnc2-c2ccncc2)nc1	72145465	RDYSIIGSTVDUTM-UHFFFAOYSA-N	264.332	2.973	0	50	CFAA	
CO[C@@H](C(=O)N1CCC(c2ccccc2)CC1)C1CC1	373838523	YVBUCRADDLIOFY-MRXNPFEDSA-N	273.376	2.818	0	50	CFAA	
Cc1cc(N[C@@H]2CCSC2)n2nc(C)c(C)c2n1	72477165	ZWQOPWIYKHSRPS-LLVKDONJSA-N	262.382	2.572	0	50	CFAA	
COc1ccccc1/C=C/CN(C)CCc1cnn(C)c1	215264514	BNNXVZZRLZIJHW-SOFGYWHQSA-N	285.391	2.616	0	50	CFAA	
Cc1cnc([C@H](NC(=O)N[C@@H]2C[C@H]2C)C2CC2)s1	242324433	ZBFRBVKAQBVNIS-AVPPRXQKSA-N	265.382	2.610	0	50	CFAA	
CC[C@@H](C(=O)N(C)Cc1ccc(C)o1)n1cccc1	71746417	MMKRLUKOCBPRRS-AWEZNQCLSA-N	260.337	2.999	0	50	CFAA	
c1cnn(-c2ccc(N3CCC(N4CCC4)CC3)cc2)c1	48200550	WUMSHCMRLRVKEA-UHFFFAOYSA-N	282.391	2.547	0	50	CFAA	
CCN(CCCC(=O)O)[C@@H](C)c1cccc(O)c1	178377776	BACSJWPTCWPTGD-NSHDSACASA-N	251.326	2.640	0	50	CFAA	
CN1CCCC[C@@H]1C(=O)NCCCSc1ccccc1	97575075	QVMYGEZMRGWVQQ-OAHLLOKOSA-N	292.448	2.769	0	50	CFAA	
Cc1c(Cn2cc([C@H]3CCCNC3)nn2)oc2ccccc12	95379671	SABONCZAZOWXQW-ZDUSSCGKSA-N	296.374	2.848	0	50	CFAA	
Cc1cc2cc(C(=O)NCCCCCCN)ccc2o1	97492583	SQJSOUNEZLBRHV-UHFFFAOYSA-N	274.364	2.990	0	50	CFAA	
Nc1nc(-c2ccccn2)nc2ccc(Cl)cc12	141996852	CONSCMQJHXHYRT-UHFFFAOYSA-N	256.696	2.927	0	50	CFAA	
CN1CCCC[C@@H]1CCC(=O)NCc1cccc(F)c1	95382620	QPVJTNKIMCPJBS-OAHLLOKOSA-N	278.371	2.706	0	50	CFAA	
C[C@@H]1CC=CC[C@@H]1[C@H](O)[C@]1(CO)CC=CC[C@H]1C	248139238	DYORTRUMFAYXEK-OWYFMNJBSA-N	250.382	2.914	0	50	CFAA	
CC1(C)OCC(NC(=O)CC(C2CCC2)C2CCC2)CO1	860798874	PKLZNFOFJGAIGR-UHFFFAOYSA-N	295.423	2.861	0	50	CFAA	
O=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1cccc2cn[nH]c12	299773241	BEZFWDRVTRCMID-MDZLAQPJSA-N	282.347	2.897	0	50	CFAA	
CC[C@H](O)Cn1ncnc1-c1ccc(-c2ccco2)cc1	822619945	QDCZXYDCKPZLTM-AWEZNQCLSA-N	283.331	2.976	0	50	CFAA	
Cc1cccc([C@@H](NC(=O)Cc2c(C)n[nH]c2C)C2CC2)n1	827847703	GCRRFSVGSBQAJT-KRWDZBQOSA-N	298.390	2.540	0	50	CFAA	
CC(C)(C)c1ncc(CN2CC[C@H]2C(F)F)cn1	585136138	SKUYZXOKGWVOKH-JTQLQIEISA-N	255.312	2.614	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)C[C@@H]1CCc2ccccc21	584896175	MQDYAOZTPVIDTA-AWEZNQCLSA-N	283.375	2.797	0	50	CFAA	
Cc1cc(CNC2CSCCSC2)cnc1C	584892499	OEYZZHLXKOICKC-UHFFFAOYSA-N	268.451	2.637	0	50	CFAA	
COCc1nc(C2(c3ccc(OC)cc3)CCCC2)n[nH]1	670471848	LXVWXZKPVMJBMW-UHFFFAOYSA-N	287.363	2.820	0	50	CFAA	
CC(C)(C(=O)NCCc1cc[nH]n1)c1ccccc1Cl	952994370	RRZJVTRSWNQSHT-UHFFFAOYSA-N	291.782	2.700	0	50	CFAA	
CN(C)[C@@H]1CC[C@H]2CN(Cc3cncc(Cl)c3)C[C@H]2C1	1875272188	WFWGBYBJXUZBGB-SQWLQELKSA-N	293.842	2.897	0	50	CFAA	
CC(C)C1=NO[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1	1875300423	CBOSXRQXQSAHSU-IINYFYTJSA-N	278.327	2.804	0	50	CFAA	
c1nc(CNc2cc(C3CC3)nc(C3CC3)n2)co1	892414343	XXKMCSYJRTUETH-UHFFFAOYSA-N	256.309	2.832	0	50	CFAA	
C=CC(=O)N[C@H]1CC(C)(C)[C@H]1OCc1ccccc1	1776006419	VLQFEFSXOCPPBA-ZFWWWQNUSA-N	259.349	2.673	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1CCCN1Cc1ccco1	85220956	BZAHVCDWMCRJIM-LBPRGKRZSA-N	251.326	2.586	0	50	CFAA	in-vitro
Cc1sc(Br)nc1Br	82046628	HJUNCDFVUMUFOW-UHFFFAOYSA-N	256.950	2.977	0	50	CFAA	in-vitro
COCCOc1ccc(-c2nc(C)cs2)cn1	408514751	RZWOXCTUZBGUNS-UHFFFAOYSA-N	250.323	2.539	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)N(C)c1nc2ccccc2o1	276936204	ABODQANUTIGINQ-AAEUAGOBSA-N	288.347	2.996	0	50	CFAA	
C[C@H]1[C@H](C)CCCN1C(=O)Nn1cnc2ccccc21	170644620	LKLFTLLJSKSBKR-NEPJUHHUSA-N	272.352	2.820	0	50	CFAA	
COC[C@@H](NC(=O)c1ccc[nH]1)c1ccc(Cl)cc1	192572972	PEBAJNROCDLHBA-CYBMUJFWSA-N	278.739	2.786	0	50	CFAA	
C[C@H](C(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1	652050632	IRVWXLIXEUUWNB-JTQLQIEISA-N	295.766	2.767	0	50	CFAA	
C[C@@](O)(CN1Cc2ccccc2-c2ccccc2C1)C(=O)O	567359020	GCKVYFWKDGKNKO-GOSISDBHSA-N	297.354	2.505	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@@H]2CCCCN2C)n1C(F)F	1506425215	DNIONDSTMGAEGT-LBPRGKRZSA-N	299.365	2.748	0	50	CFAA	
CC[C@@H](Nc1ncc(F)c(N(C)C)n1)c1ccncc1	1704339498	IYFATEWWMVWEBG-GFCCVEGCSA-N	275.331	2.640	0	50	CFAA	
Brc1cnc(N2CCC[C@@H]2c2ccon2)nc1	1615058682	UQTOYNYXIQWCGT-SNVBAGLBSA-N	295.140	2.569	0	50	CFAA	
FCCn1cc(-c2ccc(N3CCCC3)nc2)cn1	1616036558	NSKPHIRKEJKVHH-UHFFFAOYSA-N	260.316	2.515	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(F)c(C(F)(F)F)c3)C[C@@H]21	1772708011	BEPCEZLRKCEHHL-GBIKHYSHSA-N	289.272	2.657	0	50	CFAA	
CC(C)SCc1nnc2sc(-c3cccnc3)nn12	1772491291	SMTRRFGRMVSKHL-UHFFFAOYSA-N	291.405	2.889	0	50	CFAA	
O=C1CSC(Nc2nc(-c3ccccc3)cs2)=N1	5491293	YULCUMBOJUSBNU-UHFFFAOYSA-N	275.358	2.851	0	50	CFAA	
CSCCNC(=O)c1oc2c(F)cccc2c1C	12714545	LQTVELSQRQIVLY-UHFFFAOYSA-N	267.325	2.973	0	50	CFAA	
Cc1c([C@H](C)NCc2cnn(C)c2)cnn1-c1ccccc1	12757413	MATVSFUILULQHM-ZDUSSCGKSA-N	295.390	2.765	0	50	CFAA	
CC[C@]1(CCC(=O)N[C@H](C)c2cccs2)CCC(=O)N1	14966370	FPBYVPXQLHPOAA-ABAIWWIYSA-N	294.420	2.764	0	50	CFAA	
Nc1cnn(Cc2ncc(C(F)(F)F)cc2Cl)c1	169798493	PRADFNJNLJEPON-UHFFFAOYSA-N	276.649	2.581	0	50	CFAA	
CN1CCS/C1=C\C=C/C=C\C=C/C1=[N+](C)CCS1	202455674	RADNEGBNMCBRGE-UHFFFAOYSA-N	293.481	2.963	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)Cc3ccccc3)n[nH]c21	1857529601	IOQFDRRHVLXTEO-NEPJUHHUSA-N	299.374	2.704	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cccc3c2OCC3)c1	1239923269	ICGJSUQIEJCZLO-UHFFFAOYSA-N	267.328	2.990	0	50	CFAA	
CCOC(=O)[C@@H]1CCc2sc(NC(=O)C3CC3)cc2C1	1857784661	WIKCTPYLPWPZQS-SNVBAGLBSA-N	293.388	2.765	0	50	CFAA	
CC(C)(CCN1CCC(c2ccncc2)CC1)C(=O)O	1590670658	GYCRDELCNDLNQH-UHFFFAOYSA-N	276.380	2.762	0	50	CFAA	
Cc1cc(NC(=O)CCc2ccncc2)c(C)cc1O	235871066	RYNRIPQFXANBFH-UHFFFAOYSA-N	270.332	2.975	0	50	CFAA	
COc1cccc2c1CCC[C@@H]2NC1CCOCC1	194858290	WFUNIKYMOFHAEO-HNNXBMFYSA-N	261.365	2.841	0	50	CFAA	
CC(C)c1nnc(N2CC[C@H](O)CC(C)(C)C2)s1	450857017	PURPJBMCMVQCPG-JTQLQIEISA-N	269.414	2.649	0	50	CFAA	
Cc1n[nH]c(=NCCc2ccc(Cl)cc2Cl)o1	341275378	DEEITUJGLZVCSZ-UHFFFAOYSA-N	272.135	2.761	0	50	CFAA	
O=C1CC2(CCCC2)CN1CCOc1ccc(F)cc1	95510455	JFMVUUWQBMJJOS-UHFFFAOYSA-N	277.339	2.997	0	50	CFAA	
COc1cc(C)cc(OC)c1CN[C@H](C)C(C)(C)CO	2325777482	GDJPHZVWBKXKCZ-GFCCVEGCSA-N	281.396	2.509	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)c1cccc(CO)c1	113983740	GOQJIYZNPOOWBR-JTQLQIEISA-N	251.326	2.765	0	50	CFAA	
O=C(CN1CCCCC1)Nc1ccc(Br)cc1	50507	FJODFNXUZPFUGM-UHFFFAOYSA-N	297.196	2.874	0	50	CFAA	
Cn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21	196187	DKISRRRHDPIJOI-UHFFFAOYSA-N	281.315	2.914	0	50	CFAA	
NC1=NC2(CCCCC2)NC(Nc2ccc(Cl)cc2)=N1	203755	YAARVULYILDNGZ-UHFFFAOYSA-N	291.786	2.686	0	50	CFAA	
c1ccc(COc2cccc(CNn3cnnc3)c2)cc1	211263	RZVUSBDDLQGJAG-UHFFFAOYSA-N	280.331	2.601	0	50	CFAA	
Cc1ccc([C@@H](O)c2nc3ccccc3n2C)cc1	233916	OHHQXAUKGJPQPL-OAHLLOKOSA-N	252.317	2.963	0	50	CFAA	
COCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1	249642	BSTARWRVPSTAPE-UHFFFAOYSA-N	277.349	2.554	0	50	CFAA	
CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1	266833	OQWHSZPEZYYCPL-UHFFFAOYSA-N	258.277	2.880	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)CC(=O)c1ccccc1	298404	DGGWDBWHCODMBG-UHFFFAOYSA-N	297.310	2.685	0	50	CFAA	
Cc1cccc(-n2ncc3c(N4CCCC4)ncnc32)c1	445251	GJMOXOFITBMXMF-UHFFFAOYSA-N	279.347	2.724	0	50	CFAA	
CC[C@@H](C)N1CCN(C(=O)c2cccc(Cl)c2)CC1	447898	OJCGXJFLBNZNNN-GFCCVEGCSA-N	280.799	2.896	0	50	CFAA	
C[C@@H](NC(=S)NCc1ccc(F)cc1)c1ccncc1	610607	HIFCLLRYUKPXEL-LLVKDONJSA-N	289.379	2.946	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cccs1	2575667	USQYZXFFROGLRS-SECBINFHSA-N	285.365	2.659	0	50	CFAA	
Cc1ccc(F)c(CN2CCC[C@]23CCCN(C)C3=O)c1	2356137918	ANKBQBVLTRZCBD-KRWDZBQOSA-N	290.382	2.721	0	50	CFAA	
CN(C)[C@H]1CC[C@@H](CNC(=O)/C=C/c2ccccc2)CC1	2356157255	HPUWFKLCYPPFNV-ALTADZDJSA-N	286.419	2.936	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(c3nc(C)ccc3OC)C[C@H]21	2356161491	XNNRDKAUWHVVRU-VBQJREDUSA-N	290.407	2.776	0	50	CFAA	
CCCCNC(=O)C1CCN(Cc2ccccc2)CC1	6273597	ZMUBLQTUQKXVGH-UHFFFAOYSA-N	274.408	2.815	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](C)NC(=O)c2ccco2)cc1C	6746367	KZMDSTWWYOTSQT-LBPRGKRZSA-N	286.331	2.653	0	50	CFAA	
COc1cc(-c2ccccc2)ccc1CN1CC[C@H](N)C1	225434815	DJCQRLXAVOCXRG-KRWDZBQOSA-N	282.387	2.895	0	50	CFAA	
CO[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1	170489248	VZRCISICAPPIRA-LLVKDONJSA-N	273.254	2.566	0	50	CFAA	
O=C(O)/C=C\C(=O)N(Cc1ccccc1)Cc1ccccc1	100289090	IKYXHWTZDKHFSL-QXMHVHEDSA-N	295.338	2.856	0	50	CFAA	
CN1[C@H]2CC[C@@H]1CN(C(=O)c1cc3sccc3[nH]1)CC2	67847340	YZWQTAGVYZXQMM-WDEREUQCSA-N	289.404	2.538	0	50	CFAA	
C[C@H](C(=O)O)C1CCC(NC(=O)OC(C)(C)C)CC1	116475911	ZYZNVAJCHQRNLN-WHXUTIOJSA-N	271.357	2.791	0	50	CFAA	
C[C@H](Cc1ccccn1)N(C)Cc1ccc2c(c1)OCCO2	65395417	SIZUKBPZUGRNPC-CQSZACIVSA-N	298.386	2.916	0	50	CFAA	
COc1cccc2c1OC[C@H](NCc1cc(C)c(C)o1)C2	39388173	MUMWNQKOTCQDPD-CQSZACIVSA-N	287.359	2.998	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1	205522	AYSCVFYEHCMWKT-HNNXBMFYSA-N	281.311	2.715	0	50	CFAA	
C[C@@H](c1nncn1-c1ccccc1Cl)n1cccn1	67955251	XJKIPCVTCPHSDZ-JTQLQIEISA-N	273.727	2.727	0	50	CFAA	
O=C(O)C[C@H](c1cccc(F)c1)N1Cc2ccccc2C1=O	2597309	UYKHBEQSZJBUBT-OAHLLOKOSA-N	299.301	2.998	0	50	CFAA	
Cc1cc(C(=O)NCCCN(C)c2ccccc2)cc(C)n1	215181206	QAGPVADMXUMBOS-UHFFFAOYSA-N	297.402	2.955	0	50	CFAA	
CCOC(=O)CN1CCC[C@H]1c1nc2ccc(C)cc2[nH]1	72148992	GULXZNYQZNXITP-AWEZNQCLSA-N	287.363	2.571	0	50	CFAA	
C[C@@H]1CN(C(=S)N[C@@H]2CCCC[C@H]2C)C[C@@H](C)O1	243819148	QUFVLFPSIYBMPO-FDYHWXHSSA-N	270.442	2.549	0	50	CFAA	
COc1ccccc1N1CCC(NCc2cc[nH]c2)CC1	175703305	HVDCIJXHUOFGOZ-UHFFFAOYSA-N	285.391	2.782	0	50	CFAA	
COc1cnc(N(C)Cc2cc(-c3ccccc3)no2)nc1	77470684	HLWXXYFMIMVVDM-UHFFFAOYSA-N	296.330	2.777	0	50	CFAA	
CSc1ccccc1-c1nccn1CCn1cnnc1	72470076	LNTPEHZRVKRVIG-UHFFFAOYSA-N	285.376	2.564	0	50	CFAA	
C[C@H](CC(=O)N1C[C@@H](C(=O)O)CC[C@H]1C)c1ccccc1	263249847	SQHFHGAVGCNRGR-NFAWXSAZSA-N	289.375	2.892	0	50	CFAA	
Cc1nc(CC(=O)N2CCC[C@@H]2c2nccs2)cs1	72410561	FGEVIFDIDGYSDY-LLVKDONJSA-N	293.417	2.814	0	50	CFAA	
O=C(N1CCOCC2(CCC2)C1)C12CCC(CC1)C2	336559527	GMASDPHGIHZLPR-UHFFFAOYSA-N	263.381	2.596	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)C(C)(C)c2ccccc2C)C1	178337722	VPTHEMAFQHUEFQ-OAHLLOKOSA-N	288.435	2.731	0	50	CFAA	
CC(C)C[C@@H](C)CC(=O)N1CCOc2ncccc21	177244665	AUWFIDWCIGTRJN-GFCCVEGCSA-N	262.353	2.879	0	50	CFAA	
Cc1cccc(OC2CN(C(=O)[C@@H]3CC34CCC4)C2)c1	82083364	ZBYNZYFPJYIOLZ-HNNXBMFYSA-N	271.360	2.775	0	50	CFAA	
COc1ccc(Cc2ccccc2C)cc1C(N)=O	82086715	WLZQUCFHONAABH-UHFFFAOYSA-N	255.317	2.693	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)/C=C/c2ccc(C)c(Cl)c2)C1	178978349	QWLJLWBWWPQYMB-GJBLVYBDSA-N	292.810	2.730	0	50	CFAA	
CC[C@H](NC(=O)c1c(C)nc2ccccc2c1C)[C@@H](C)O	332737574	WIOCKUFTIHALJG-OCCSQVGLSA-N	286.375	2.741	0	50	CFAA	
O[C@]1(c2ccccc2)CCCN[C@@H]1Cc1ccccc1	96027078	DTHAJUWHWQFHKJ-MSOLQXFVSA-N	267.372	2.869	0	50	CFAA	
CCOC(=O)[C@@]1(N2CCCCC2)CCCC[C@H]1C	96026491	NWZRDHYUYXTYJP-UKRRQHHQSA-N	253.386	2.984	0	50	CFAA	
O=C(NCCc1ccc2ccccc2c1)[C@@H]1CCCCN1	237898399	XHUWCKMARRCJPR-KRWDZBQOSA-N	282.387	2.641	0	50	CFAA	
O=C1CC[C@@]2(CCOC2)CN1CCC1=CCCCC1	91964485	GREACEFQSYSTKP-MRXNPFEDSA-N	263.381	2.906	0	50	CFAA	
CCc1ccnc(C(=O)N(C)[C@H](C)c2ccccn2)c1	180077081	NHRAFWLEHXNWKV-GFCCVEGCSA-N	269.348	2.872	0	50	CFAA	
CC(=O)N1CCCc2cc(-c3c[nH]nc3C)ccc21	534574530	IXDLKIMQOZVARN-UHFFFAOYSA-N	255.321	2.684	0	50	CFAA	
C[C@H](Cn1cccn1)C(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3	827900292	ARRHGSAFIDEFAZ-OXLPJUHDSA-N	287.407	2.556	0	50	CFAA	
Cc1cc(C)n(CCC(=O)N[C@H]2CCc3ccccc3C2)n1	584900303	BTNJJLTVSZWXOH-KRWDZBQOSA-N	297.402	2.564	0	50	CFAA	
C[C@@H](CCn1cccn1)N1CCCN(c2ccccc2)CC1	670456843	ZRCBIHRFAMXUOR-KRWDZBQOSA-N	298.434	2.874	0	50	CFAA	
CC(C)=C1CC[C@@H](C)C[C@@H]1N[C@@H]1CCc2ncnn2C1	863984700	ZSPPFMUTXAQTBF-NFAWXSAZSA-N	274.412	2.708	0	50	CFAA	
CSc1cncc(NCc2c(C)nn(C)c2C)c1	871000154	VFLLROCEKLVWQI-UHFFFAOYSA-N	262.382	2.766	0	50	CFAA	
CC1(C)CC[C@H](O)[C@@H](CNC(=O)OC(C)(C)C)C1	1554713306	RJYPENMDGNVPEZ-MNOVXSKESA-N	257.374	2.698	0	50	CFAA	
Cc1ccc2ncc(CNC(C)(C)[C@H](C)O)cc2c1	952877761	VBRLYRYMUWFMJU-LBPRGKRZSA-N	258.365	2.792	0	50	CFAA	
CC[C@]1(C(=O)O)CCN(C(=O)c2cc(Cl)cs2)C1	1875323532	KYPQYCUBLYUDOB-LBPRGKRZSA-N	287.768	2.728	0	50	CFAA	
C=CC(=O)N(Cc1c(C)cnn1COC)c1ccccc1C	1875376399	VPYGABLYVDCRQM-UHFFFAOYSA-N	299.374	2.823	0	50	CFAA	
CCOc1ccc([C@@H](C)N(C)C(=O)c2ccnn2C)cc1	952985296	GHNMNSPOMHIJSR-GFCCVEGCSA-N	287.363	2.652	0	50	CFAA	
Cc1cc(C2OCCO2)c(C)cc1CN[C@]1(C)CCOC1	1414093472	ZYLQJWCKZJWKLF-QGZVFWFLSA-N	291.391	2.617	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc(C(=O)O)cc2)c1	85477226	VAZPKCNDWBSRHO-UHFFFAOYSA-N	256.257	2.679	0	50	CFAA	in-vitro
O=C(N[C@H](CC1CCCCC1)C(=O)O)[C@@H]1CC[C@@H]2C[C@H]2C1	403317362	GBOUVJWUMDPCOF-APIJFGDWSA-N	293.407	2.962	0	50	CFAA	
O[C@H](Cc1ccccc1)CN1CCc2cccc(F)c2C1	271241216	OXAUZIJKIQNSKK-MRXNPFEDSA-N	285.362	2.787	0	50	CFAA	
C[C@@H]1CCN(c2ncnc3[nH]ccc23)CC12CCC2	271360020	OQDXZMVMVQUEDZ-LLVKDONJSA-N	256.353	2.974	0	50	CFAA	
COC1(C)CCN(c2ncnc3ccccc23)CC1	271670601	IASDMIQXAUYGQV-UHFFFAOYSA-N	257.337	2.635	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CC(=O)N[C@H](C)C2)cc(C)c1Cl	408432750	PRXKQURXPAJEQC-GHMZBOCLSA-N	294.782	2.810	0	50	CFAA	
CN(CCc1cccs1)[C@@H]1Cc2ccccc2[C@@H]1O	271901295	GVFKIVFMTIHTFR-CVEARBPZSA-N	273.401	2.881	0	50	CFAA	
Cc1nc2c(n1[C@H]1CCN(Cc3cccn3C)C1)CCCC2	275687371	QRECVASLLBUCMB-INIZCTEOSA-N	298.434	2.856	0	50	CFAA	
O=C(NCCc1ccccc1O)c1cccc2c1CCC2	194378832	XIXKMRQQPXITCP-UHFFFAOYSA-N	281.355	2.853	0	50	CFAA	
Cc1nn(C)cc1CN(C)c1nnc(C)c2ccccc12	1506421015	DFRJFQAPYNABAB-UHFFFAOYSA-N	281.363	2.617	0	50	CFAA	
O=C(O)c1cc2cnc(Cl)nc2n1C1CCCC1	117722946	LXCZVGKSFJMLRO-UHFFFAOYSA-N	265.700	2.898	0	50	CFAA	in-vitro
COc1ccc(O[C@H](C)C(=O)Nc2ncc(C)s2)cc1	11198907	VEFCHTPDMYEUCO-SNVBAGLBSA-N	292.360	2.866	0	50	CFAA	
CCNCC[C@H]1CCC(=O)N1CCc1ccccc1Cl	14970945	IHUXHIFPOFOXGZ-CQSZACIVSA-N	294.826	2.873	0	50	CFAA	
CCc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cs1	16605092	VUCBHSLCLJWNPE-UWVGGRQHSA-N	253.367	2.560	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NC(=O)c2ccccc2Cl)n1	16623046	CENZJBUYPOKTOD-NSHDSACASA-N	291.782	2.972	0	50	CFAA	
Cc1nc(CN(C)C[C@@H]2CCN(c3ccccc3)C2)cn1C	1857678759	QYCSYMBMYDFPQP-INIZCTEOSA-N	298.434	2.687	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1nc3c(s1)CCCC3)C2	1857678736	QJNSDOAUQNSWAH-UHFFFAOYSA-N	299.399	2.881	0	50	CFAA	
Cc1ocnc1C(=O)NCc1cc2cc(F)ccc2[nH]1	1857688738	YSCLEZJEOKQOBK-UHFFFAOYSA-N	273.267	2.533	0	50	CFAA	
Cn1ccc(CNC(=O)N2CCCC3(CCCCC3)C2)n1	334236292	LBTVIYIQJSYUSP-UHFFFAOYSA-N	290.411	2.676	0	50	CFAA	
CCN(c1ccccc1)S(=O)(=O)c1cc(N)ccc1C	4558844	ZAXMFSSGOARPBM-UHFFFAOYSA-N	290.388	2.792	0	50	CFAA	in-vitro
OCCNCCCOc1ccccc1-c1ccccc1	6598280	RPIHBPMTYRNUFM-UHFFFAOYSA-N	271.360	2.704	0	50	CFAA	
Brc1cc(Br)n2cncc2c1	237984332	ARKLZBXBOGURCZ-UHFFFAOYSA-N	275.931	2.859	0	50	CFAA	in-vitro
CCOC(=O)c1csc(-c2ccc(OC)cc2)n1	12336290	IZEUWGPRBNUAFE-UHFFFAOYSA-N	263.318	2.995	0	50	CFAA	in-vitro
COC(=O)c1nc(Br)sc1C(C)C	15021570	AQOIWGWWWPVWHM-UHFFFAOYSA-N	264.144	2.816	0	50	CFAA	in-vitro
O=C(C[C@@H]1CCCC1(F)F)N(C1CCNCC1)C1CC1	911675814	DNTSGDRZPWMMER-NSHDSACASA-N	286.366	2.555	0	50	CFAA	
COc1cc(Br)cc2c1CCCC2=O	238454571	MVAWJSZLKXGWKX-UHFFFAOYSA-N	255.111	2.977	0	50	CFAA	
Cc1ncc(CN2CCC(c3nc(C)c(C)[nH]3)CC2)o1	931747723	CJDLVUNNJAOUMZ-UHFFFAOYSA-N	274.368	2.703	0	50	CFAA	
Cc1cccc(Cn2ccc(NC(=O)c3cccnc3)n2)c1	1429799	CPRUWYOYWAIWHD-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
Cc1cccc2c1C(=O)NCCN2C(=O)[C@]12CCCC[C@H]1C2	2325760754	IMLBYEPQYODSCV-UGSOOPFHSA-N	298.386	2.652	0	50	CFAA	
NC[C@]12CCCC[C@@H]1CN(C(=O)c1cc(F)cc(F)c1)C2	2325775047	UFJYAIOEJDOLAC-WBMJQRKESA-N	294.345	2.556	0	50	CFAA	
C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1ccc(F)cc1	2325864563	SLYIKWFPAJKTRU-TYNCELHUSA-N	275.371	2.946	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1	42671	GFQYHAQDXJYDJL-OAHLLOKOSA-N	269.300	2.774	0	50	CFAA	
COc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1	74006	ISJYTIROXVIEPA-UHFFFAOYSA-N	291.376	2.998	0	50	CFAA	
CCS(=O)(=O)CCSc1nc2ccccc2s1	74127	NMEYNUIYTMROHP-UHFFFAOYSA-N	287.431	2.823	0	50	CFAA	
O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1	130026	ZBKDJKPWTRIJEP-UHFFFAOYSA-N	282.343	2.776	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1	225733	JRWPKEDNMDEAHV-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
OCCN(Cc1ccccc1)Cc1ccccc1F	278773	RMUONOKGKZZHAC-UHFFFAOYSA-N	259.324	2.820	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N1C[C@H](C)O[C@@H](C)C1	397166	IPPDSHNCGAYDJL-STQMWFEESA-N	262.353	2.945	0	50	CFAA	
CC(C)[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O	572987	VSLCYLCCKSPVLU-LLVKDONJSA-N	285.303	2.897	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)no2)cc1	815073	DHRQQACPFOAVQV-ZDUSSCGKSA-N	286.331	2.559	0	50	CFAA	
COc1cccc(C(=O)CCCCCC(=O)O)c1	2242971	QAGAEXVSIVDMPT-UHFFFAOYSA-N	250.294	2.913	0	50	CFAA	
CC(C)(C)[C@H]1CCc2nnc(CC3CCNCC3)n2CC1	2356134814	DBQNWGRCCQTDCP-AWEZNQCLSA-N	290.455	2.819	0	50	CFAA	
C[C@H]1CCCN(C[C@@H](O)COc2ccc(Cl)cc2)C1	2497505	OBVOCZTXJINSPD-GXTWGEPZSA-N	283.799	2.812	0	50	CFAA	
CCN1C[C@@H](CN(C)C[C@H](C)c2ccccc2)CC1=O	105112618	LYWFJQXOQYQPTH-LSDHHAIUSA-N	274.408	2.590	0	50	CFAA	
Cc1ccc([C@H](CC(=O)NCC(=O)O)c2ccccc2)cc1	55182887	PBGJPKOCDZWYNW-MRXNPFEDSA-N	297.354	2.718	0	50	CFAA	
CCc1ccc(CCC(=O)Nc2ccccc2C(N)=O)cc1	10324720	OPMDENJYNKZHDZ-UHFFFAOYSA-N	296.370	2.919	0	50	CFAA	
CO[C@H](CN1CC[C@H](Oc2cccnc2)C1)c1ccccc1	225785869	ZHZBSMOHGWAUKG-ZWKOTPCHSA-N	298.386	2.922	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)C)C(=O)N[C@@H]1C[C@H]1C1CCCCC1	225715912	XPXJZLFBHVUQJU-KWCYVHTRSA-N	294.439	2.622	0	50	CFAA	
COc1ccc2nc(N3CCC[C@H](CO)C3)cc(C)c2c1	23634762	YKSIEMDYTSJGSR-ZDUSSCGKSA-N	286.375	2.761	0	50	CFAA	
CC(C)C(=O)N[C@H](NC(C)(C)C)C(Cl)(Cl)Cl	22205116	CVYWJZQSCBOWKH-MRVPVSSYSA-N	289.634	2.843	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)Cn1ccccc1=O	55780313	TVUMGWFDJBHSFC-INIZCTEOSA-N	296.370	2.520	0	50	CFAA	
Cc1cccc(C(=O)N[C@H](c2nc(C)no2)C(C)C)c1	112028869	HSPXOUKBVLMERM-ZDUSSCGKSA-N	273.336	2.814	0	50	CFAA	
CCCN1CC[C@@H](CNC2CCC3(CCNCC3)CC2)C1	67842623	JARLZMZHYLFSEB-INIZCTEOSA-N	293.499	2.620	0	50	CFAA	
O=C(O)[C@@H]1CSC2(CCC(c3ccccc3)CC2)N1	5127322	QDANBNHEWQZATI-OWYJLGKBSA-N	277.389	2.830	0	50	CFAA	
COc1ccc(CC(=O)NCC2CCCCC2)cc1	68324576	CKOSWLGSPGONMH-UHFFFAOYSA-N	261.365	2.934	0	50	CFAA	
CCn1ccnc1[C@@H]1CCCCN1C(=O)c1cscn1	281966884	YDAVFLQURACWCA-LBPRGKRZSA-N	290.392	2.727	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@@H]1C1CCOCC1	252570828	XIHCQXSWTFBIAE-CQSZACIVSA-N	290.363	2.583	0	50	CFAA	
N=c1oc2ccccc2cc1C(=O)NCc1ccccc1	3896056	KXRXABQWJNEEGK-UHFFFAOYSA-N	278.311	2.842	0	50	CFAA	
C[C@@H]1C(O)=NCCCN1C(=O)/C(F)=C/C1CCCCC1	328595304	QSZLLRNEXUTYJA-COVOJHCQSA-N	282.359	2.997	0	50	CFAA	
COc1ccc(/C=C/CN2CC[C@H](CC(=O)O)C2)cc1	216466312	LDBAMVCFPRVAQB-BAABZTOOSA-N	275.348	2.505	0	50	CFAA	
CCSc1cc(Cl)ccc1C(=O)NCc1nnc[nH]1	123107643	KTILITPIIFUVAZ-UHFFFAOYSA-N	296.783	2.500	0	50	CFAA	
Fc1ccc(CCN2CC[C@H](CN3CCCC3)C2)cc1F	152106062	WWTBJLBLXCMFDE-OAHLLOKOSA-N	294.389	2.925	0	50	CFAA	
Cc1cc(C)c(C(=O)N2c3ccccc3NC(=O)[C@H]2C)o1	366340203	VYCDNYZUEOUORD-LLVKDONJSA-N	284.315	2.884	0	50	CFAA	
COc1cccc(CC(=O)N(C)[C@H]2CCOC(C)(C)C2)c1	223778185	KMDPRSOZYZZVGY-AWEZNQCLSA-N	291.391	2.654	0	50	CFAA	
COc1ncccc1-c1c(C(F)(F)F)nn(C)c1C	426412328	CWFDFYDMUBBEFO-UHFFFAOYSA-N	271.242	2.818	0	50	CFAA	
Cc1ncc(CN(C)c2nc3ccccc3[nH]2)s1	179284178	QLHGAJWIIXZFMS-UHFFFAOYSA-N	258.350	2.964	0	50	CFAA	
CC1(C)CN(C(=O)c2ccc(F)cc2Cl)C[C@]1(C)O	91381745	GLYGQKQCENJOQM-AWEZNQCLSA-N	285.746	2.712	0	50	CFAA	
CC[C@@H](C(=O)N(C)Cc1cccnc1Cl)n1cccn1	91644389	PPXSXROBFGCMQO-LBPRGKRZSA-N	292.770	2.541	0	50	CFAA	
Cc1n[nH]c(C)c1CCN(C)[C@@H](/C=C/C(C)(C)C)C(=O)O	95367616	SBOGSYQKZLYNOX-KGXGESDWSA-N	293.411	2.556	0	50	CFAA	
Cc1cnn(C2CCCC2)c1NC(=O)NCC(F)(F)F	299785188	KFUFKJRTFLPQMN-UHFFFAOYSA-N	290.289	2.990	0	50	CFAA	
C[C@@H]1CCN(C(=O)C2CCOCC2)[C@H]2CCCC[C@H]21	642308991	YFLBZMBBDAKXCM-SNPRPXQTSA-N	265.397	2.840	0	50	CFAA	
Fc1cc(F)cc(C2(N[C@@H]3CN4CCC3CC4)CC2)c1	584903815	HHLPBJHXFPTRHH-OAHLLOKOSA-N	278.346	2.638	0	50	CFAA	
Cc1nnc(CCOC(=O)CCSc2ccccc2)o1	585136235	XKJBOLORTFVMDC-UHFFFAOYSA-N	292.360	2.646	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2cc(C(F)F)[nH]n2)cn1	584897904	GOYTXEMFCFOZSY-QMMMGPOBSA-N	280.278	2.542	0	50	CFAA	
C=CC(=O)NC[C@H](F)c1ccc(Cl)c(OC)c1	1875368689	LBEICDKXENKIFU-JTQLQIEISA-N	257.692	2.661	0	50	CFAA	
Cc1cccc(CCCNC(=O)[C@@H](C)Cn2cccn2)c1	952982012	XFEVOHMZKKZVSS-HNNXBMFYSA-N	285.391	2.577	0	50	CFAA	
Cc1nocc1[C@H](C)NCCCNC(=O)c1cccs1	888098599	LRVMFPXVWYAAEO-JTQLQIEISA-N	293.392	2.515	0	50	CFAA	
CC1CCC(c2noc([C@H]3CCCS(=O)(=O)C3)n2)CC1	896050349	VMEIRQGRAUOUKU-MCIGGMRASA-N	298.408	2.656	0	50	CFAA	
C=CC(=O)N(C)[C@@H]1CCO[C@H](c2ccc(F)cc2)C1	1353216686	VFPKJCQOVAURKW-KGLIPLIRSA-N	263.312	2.690	0	50	CFAA	
C[C@H]1Cc2ccccc2N1C(=O)[C@H]1Cc2cccnc2C1	1773397079	CYMHVRXSRAJVPF-WFASDCNBSA-N	278.355	2.774	0	50	CFAA	
c1cncc(-c2nc(N[C@@H]3CCOC3)c3ccccc3n2)c1	301760776	CJPLNXLMQNBZGT-CYBMUJFWSA-N	292.342	2.893	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1	408519218	UCKNIQKRPZYAFE-RABLLNBGSA-N	292.810	2.782	0	50	CFAA	
O=C(N[C@H]1CCCc2sccc21)c1ncncc1Cl	186180368	OXDKCHZOWDKJNH-JTQLQIEISA-N	293.779	2.999	0	50	CFAA	
Cc1nnccc1C(=O)Nc1cnn(C2CCCC2)c1C	278614927	OHTAAZCVBLDBBT-UHFFFAOYSA-N	285.351	2.657	0	50	CFAA	
CCNc1ccc(Cl)cc1C(=O)OCCOCC	170611748	DKXKSKIYCCOHJG-UHFFFAOYSA-N	271.744	2.965	0	50	CFAA	
O=C(Cc1ccn[nH]1)N[C@@H]1CC[C@H](c2cccc(F)c2)C1	280344002	WPKLAHYKEDBQMM-GXTWGEPZSA-N	287.338	2.544	0	50	CFAA	
O=C(c1ccccc1-c1ccncc1)N1CC[C@H](CCO)C1	585129509	MDHRSPLXSBVDJG-CQSZACIVSA-N	296.370	2.593	0	50	CFAA	
O=C(NCc1ccccc1)c1n[nH]c2c1CCCCC2	189651762	LRYILISLYUIXOJ-UHFFFAOYSA-N	269.348	2.609	0	50	CFAA	
COC[C@H](NCCn1cc(C)cn1)c1ccc(Cl)cc1	193667355	ZWCTUMFGPAZEDE-HNNXBMFYSA-N	293.798	2.822	0	50	CFAA	
CCN(C[C@H]1CCCCO1)CC(C)(C)CN1CCCC1	1506431411	VUVVODXFFMLZNA-MRXNPFEDSA-N	282.472	2.999	0	50	CFAA	
Cc1ncc(Cl)c(N[C@H](c2nccn2C)C2CC2)n1	1704324836	FRIQMDNQLUNBOD-NSHDSACASA-N	277.759	2.735	0	50	CFAA	
CNCCCOc1ccc(C)cc1Br	2845037	UGVKCUMJVUFRSN-UHFFFAOYSA-N	258.159	2.746	0	50	CFAA	
Cc1ccc(C(=O)NCC(F)(F)C2(O)CCCCC2)o1	1615057724	HPJYHHKYKQDNLY-UHFFFAOYSA-N	287.306	2.648	0	50	CFAA	
OCC1(CN[C@@H]2CCCC2=C2CCCC2)CCOCC1	1615001034	JPQXEMDDKQCTSF-MRXNPFEDSA-N	279.424	2.788	0	50	CFAA	
Cc1cc(C)n(C(=O)/C=C/c2ccc3c(c2)OCO3)n1	5094434	PCIQLVVRJVXRMR-GQCTYLIASA-N	270.288	2.582	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1cccc(N(C)C)c1)C2	1775983350	WDAVNPYLKBBBFW-BBRMVZONSA-N	258.365	2.625	0	50	CFAA	
C[C@H](NC(=O)C1CCCC1)c1ccc2c(c1)OCO2	12383719	ZHERCVZAZCNOCL-JTQLQIEISA-N	261.321	2.783	0	50	CFAA	
COCCC(=O)N1CCC[C@H](CCc2ccccc2)C1	12385171	KCMUNDLXFYKQPE-MRXNPFEDSA-N	275.392	2.894	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1F)c1n[nH]c(=S)n1C	15933426	FQQGIGOYRRRQNW-ZCFIWIBFSA-N	271.292	2.896	0	50	CFAA	
CN(C)C1CCN(c2cccnc2C(F)(F)F)CC1	169725741	BAYPCNHQVSBPSO-UHFFFAOYSA-N	273.302	2.631	0	50	CFAA	
C[Si](CCCCO)(c1ccccc1)c1ccccc1	169817600	XICASLQNVVCMNQ-UHFFFAOYSA-N	270.448	2.652	0	50	CFAA	
O=C(N[C@H]1CCCCCC[C@@H]1O)C1Cc2ccccc2C1	1857679033	VIPIGARAIRBNMQ-IRXDYDNUSA-N	287.403	2.601	0	50	CFAA	
C[C@@H]([C@H](C)n1nnc2ccccc21)n1nnc2ccccc21	5368406	FFCAGNKXRBXWQR-RYUDHWBXSA-N	292.346	2.998	0	50	CFAA	
Cn1cnnc1[C@@H]1CCCN1c1ncc(Cl)cc1Cl	252481322	CIVXDVYRYNAGTR-JTQLQIEISA-N	298.177	2.858	0	50	CFAA	
CC(C)C[C@H]1CCCN1C(=O)c1cc(O)nc(C2CC2)n1	581616252	HKPNTGWMYILNBW-GFCCVEGCSA-N	289.379	2.710	0	50	CFAA	
Cc1ccc(CN(C)c2cc(C(F)F)ncn2)nc1	929084822	NOMWAYGSRKPHIM-UHFFFAOYSA-N	264.279	2.754	0	50	CFAA	
Fc1ccccc1OC1CN(Cc2cccc3ccnn23)C1	1138807227	AKDLBFQXPFXCHR-UHFFFAOYSA-N	297.333	2.737	0	50	CFAA	
O=C(Nc1ccc2c[nH]nc2c1)C1[C@@H]2CCCC[C@@H]12	173825085	UCVGFYUQCBHZDX-VXGBXAGGSA-N	255.321	2.938	0	50	CFAA	
CCSc1cccc(NC(=O)[C@H]2CCCCN2)c1	178564288	HZEBDIKSZSDKBX-CYBMUJFWSA-N	264.394	2.879	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1)[N@]1[C@H]2CCCC[C@H]21	1857775739	JYTXFOBJESQCQK-IMRBUKKESA-N	271.769	2.656	0	50	CFAA	
C[C@H]1N(c2nccn3c(C4CC4)nnc23)CCC1(C)C	2325767426	QBLKJDMGMPKOGH-SNVBAGLBSA-N	271.368	2.627	0	50	CFAA	
CCCn1ccc(CN2Cc3cccc(C(=O)O)c3C2)n1	2325787200	JDMSGBKDNUEBQK-UHFFFAOYSA-N	285.347	2.507	0	50	CFAA	
CCCc1nc(C)c(C(=O)OC[C@H](O)C(C)C)s1	849691504	XEQLSGMECMIGEL-JTQLQIEISA-N	271.382	2.578	0	50	CFAA	
O=C(NC1CCCCC1)c1nnc2c(F)cccc2c1O	2325842790	INIKACDHJYXZQV-UHFFFAOYSA-N	289.310	2.537	0	50	CFAA	
CC[C@@H](C)CN(C)S(=O)(=O)c1cc(Cl)ccc1O	2325870319	SKCGDEDWVWRXNM-SECBINFHSA-N	291.800	2.712	0	50	CFAA	
Cc1c(C=O)c2ccccc2n1CC(=O)NCc1ccco1	105500	UBYOIHOQPCDNHT-UHFFFAOYSA-N	296.326	2.672	0	50	CFAA	
O=c1ccc(OCc2ccccc2)nn1-c1ccccc1	201985	MQOKKVUQFNBBFW-UHFFFAOYSA-N	278.311	2.812	0	50	CFAA	
O=C1CNCc2[nH]c3ccccc3c2N1c1ccccc1	202397	PYOYPRBFNVHLDP-UHFFFAOYSA-N	277.327	2.936	0	50	CFAA	
CCCOC(=O)[C@H](C)n1cnc2sc(C)c(C)c2c1=O	1910399	JTQSEZVERMWLDZ-VIFPVBQESA-N	294.376	2.589	0	50	CFAA	
COCCNC(=O)c1c(-c2ccccc2Cl)noc1C	2070829	GHIDHHOODKCEJZ-UHFFFAOYSA-N	294.738	2.680	0	50	CFAA	
CCN(CC)CCOC(=O)Nc1cc(OC)ccc1OC	2171809	VWVGWOMFRRBNHP-UHFFFAOYSA-N	296.367	2.594	0	50	CFAA	
CCCCNC(=O)c1cccc(C(=O)NCCCC)c1	2741607	UEUJQJBBZXOQII-UHFFFAOYSA-N	276.380	2.746	0	50	CFAA	
Cc1cccc(CN2C(=O)C(=O)c3ccccc32)c1	2855545	XBAJEXBOWXGXSQ-UHFFFAOYSA-N	251.285	2.725	0	50	CFAA	
CCCCNCCOCCOc1ccccc1C	2981065	YQDNEQGHISQZHX-UHFFFAOYSA-N	251.370	2.780	0	50	CFAA	
CCCc1cc(CN(C)c2nc(C)c(C)c(C)n2)n[nH]1	2356148895	ZEPQUHXPQQEOFV-UHFFFAOYSA-N	273.384	2.714	0	50	CFAA	
CS(=O)(=O)CC1(CN2CCC=Cc3ccccc32)CC1	342697498	CUWZEMIYWLHGBI-UHFFFAOYSA-N	291.416	2.735	0	50	CFAA	
Cc1ncsc1-c1nccn1C[C@@H]1CCCCO1	2356166608	FOTHYYXVWPZLQM-NSHDSACASA-N	263.366	2.884	0	50	CFAA	
CC(C)NC(=O)c1cc(Br)ccc1F	4541912	FHAJFNAHKVSINF-UHFFFAOYSA-N	260.106	2.726	0	50	CFAA	
O=C(O)C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCO1	4713960	USWZPLBPAXESKJ-NEPJUHHUSA-N	297.738	2.548	0	50	CFAA	
O=C(c1ccccc1)N1N=C(C2CC2)C[C@]1(O)C(F)(F)F	4840712	MPHMXJPZWOKBLE-ZDUSSCGKSA-N	298.264	2.549	0	50	CFAA	
Cc1ccc2c(C(=O)NCCN3CCCC3)cc(C)nc2c1	55414740	GBNOTJSRYNILCI-UHFFFAOYSA-N	297.402	2.677	0	50	CFAA	
Cc1nnsc1[S@](=O)c1ccc(Cl)cc1	1389367	FKYYIFLYODNECQ-HNNXBMFYSA-N	258.755	2.667	0	50	CFAA	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(Cl)cc1O	100630445	FZYTXRUASUEJDK-UWVGGRQHSA-N	279.723	2.725	0	50	CFAA	
CN(Cc1c[nH]c(-c2ccccc2)n1)C[C@H]1CCCO1	20915352	WPLWMFFKZBPJOW-OAHLLOKOSA-N	271.364	2.688	0	50	CFAA	
CC[C@H](Oc1ccc(F)cc1)C(=O)NC(C)(C)C	20488619	QXWZXOVTOLRFJF-LBPRGKRZSA-N	253.317	2.898	0	50	CFAA	
CCOc1ccc(CN2C[C@@H](O)CC[C@@H]2C)cc1F	421380039	VFFARNQRVOYJEX-AAEUAGOBSA-N	267.344	2.570	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNCC[C@@H]1c1ccccc1	66054979	QRWXTRAEXJUHPC-CQSZACIVSA-N	276.380	2.958	0	50	CFAA	
Cc1ccc(OCc2ncnn2-c2ccccc2)nc1	252495762	OZIUPOHBEQXPTI-UHFFFAOYSA-N	266.304	2.550	0	50	CFAA	
CCc1ccc(/C(C)=C/C(=O)N2CC[C@@H](CNC)C2)cc1	328596039	OYBRJEBVWLTUQE-UKYUDJEDSA-N	286.419	2.720	0	50	CFAA	
Cc1ccc2ncnc(N[C@H]3CCc4nccn4C3)c2c1	364190942	NJBZBMJDZAOXKS-LBPRGKRZSA-N	279.347	2.562	0	50	CFAA	
Clc1cnc(-c2ccccc2CN2CCOCC2)cn1	65387972	ZHXWVLBHSZOOAF-UHFFFAOYSA-N	289.766	2.629	0	50	CFAA	
O=C(O)c1cc(Br)cc(Br)c1O	57140	BFBZHSOXKROMBG-UHFFFAOYSA-N	295.914	2.615	0	50	CFAA	biogenic,in-vitro
CCc1ccc(CNC(=O)CCc2ccncc2)cc1	253398501	AZDLNKXBMVNBGX-UHFFFAOYSA-N	268.360	2.893	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NC(=O)c1nn[nH]c1-c1ccccc1	188422561	PTQSDFRSWWBQME-DGCLKSJQSA-N	284.363	2.780	0	50	CFAA	
Cc1ccnc(-c2ccc(NC(=O)COC(C)C)cc2)n1	359474422	PIVKEQNLMFMEQD-UHFFFAOYSA-N	285.347	2.816	0	50	CFAA	
CN(Cc1ccc(-c2ccn[nH]2)s1)CC1CCOCC1	216207944	KPJVGNWCOXAZNE-UHFFFAOYSA-N	291.420	2.997	0	50	CFAA	
CCCc1nnc2sc([C@H]3CCCN(C(C)C)C3)nn12	71681679	KFHXHBJHRPBFOK-NSHDSACASA-N	293.440	2.726	0	50	CFAA	
COc1ncc(-c2ccc3cccc(OC)c3n2)c(OC)n1	32582065	NDKHAUBAKFSNSY-UHFFFAOYSA-N	297.314	2.718	0	50	CFAA	
COc1ccc(Nc2ncc(C(=O)O)s2)c(OC)c1	156131142	KBEQRPNVIYACGK-UHFFFAOYSA-N	280.305	2.602	0	50	CFAA	
CCc1cc([C@@H]2CCCN2C(=O)NCC(C)C)on1	35511511	VDOHOYNCUDULGB-LBPRGKRZSA-N	265.357	2.740	0	50	CFAA	
CC(=O)c1ccccc1C(=O)N(C)CCC1(O)CCCC1	219674304	MNHLRKRENJRMBZ-UHFFFAOYSA-N	289.375	2.656	0	50	CFAA	
Cc1ccc(N[C@H]2CCNC2=O)c(OCc2ccccc2)c1	179043035	NEGVCRDYYBAJDN-INIZCTEOSA-N	296.370	2.874	0	50	CFAA	
Cc1cc(CN(C)[C@H](C(=O)O)c2cc3ccccc3o2)[nH]n1	95371728	RDBNGEHMPIHQPM-HNNXBMFYSA-N	299.330	2.722	0	50	CFAA	
COc1cc(F)c(-c2nc([C@@H]3CCOC3)no2)c(F)c1	96163482	QIPUSFOPHUVPED-SSDOTTSWSA-N	282.246	2.527	0	50	CFAA	
N[C@@H]1CC[C@@H](C(=O)N(Cc2ccc(F)cc2)CC2CC2)C1	237931811	IRMSTHICMWGCRA-GDBMZVCRSA-N	290.382	2.692	0	50	CFAA	
Cc1cc(N2CCN(Cc3cccc(F)c3)CC2)ccn1	95352173	QFUNOGJVSNPFIW-UHFFFAOYSA-N	285.366	2.851	0	50	CFAA	
Nc1cccc(C(=O)Nc2ccnn2Cc2ccccc2)c1	348024277	QFFOFJLITCFYAV-UHFFFAOYSA-N	292.342	2.766	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)N1CC[C@@H](CN(C)C)C1	245967360	URHZNWKJRWJCCW-BFHYXJOUSA-N	292.448	2.570	0	50	CFAA	
CC(C)(C)OC(=O)NCc1nc(C2CCCC2)no1	255188875	MEAVCXSCOFNFOV-UHFFFAOYSA-N	267.329	2.752	0	50	CFAA	
COCCN(Cc1ccsc1)Cc1cc(OC)ccn1	252504197	VIDFDWXQDLKLDB-UHFFFAOYSA-N	292.404	2.800	0	50	CFAA	
CC(C)N(C)C(=O)Nc1ncn(C2CCCCC2)n1	184536985	DWQNEPKZBFNCCO-UHFFFAOYSA-N	265.361	2.655	0	50	CFAA	
Cn1ccc2c(-c3nc([C@@]4(C)CCCO4)n[nH]3)cccc21	825640419	YMZZUWOYHYYNKE-MRXNPFEDSA-N	282.347	2.989	0	50	CFAA	
OC1(CCN[C@H]2CCN(c3ccccc3)C2)CCCC1	584889000	XCBKLEPODGWOFB-HNNXBMFYSA-N	274.408	2.550	0	50	CFAA	
O=C(OCCF)N1CCC[C@@H](c2c[nH]c3ncccc23)C1	685942534	WNVSLMMWYQWFPB-LLVKDONJSA-N	291.326	2.848	0	50	CFAA	
C[C@@H](c1cnn(C)c1)c1nc(C2(C(F)(F)F)CC2)no1	952876129	BGQOVBVUBHDSOM-ZETCQYMHSA-N	286.257	2.549	0	50	CFAA	
O=S(=O)(Nc1cnc(C2CCCC2)nc1)c1ccoc1	1875291189	QOSFKIYJDPZVPR-UHFFFAOYSA-N	293.348	2.528	0	50	CFAA	
c1cc(OC[C@@H]2C[N@]2CC2CC2)cc(Oc2cnccn2)c1	1875381515	XLSBYPQHONVKNQ-XOBRGWDASA-N	297.358	2.742	0	50	CFAA	
Cc1ccccc1[C@H]1CN(c2ccc(C=O)cn2)CCO1	1875369189	YNUBXHGXVAJPOC-MRXNPFEDSA-N	282.343	2.780	0	50	CFAA	
CNC(=O)c1ccc(OC2CC(OC(C)(C)C)C2)cc1	408521673	QCNKDNUNGXJVJG-UHFFFAOYSA-N	277.364	2.771	0	50	CFAA	
Cn1ccnc1[C@H]1OCCC[C@@H]1NC/C=C/c1ccccc1	275591484	PRLWKOPLVHLRRT-ZTXDWSKGSA-N	297.402	2.943	0	50	CFAA	
O=c1cc[nH]c2cc(CNC3CCCCC3)ccc12	585116620	CTUMMGPXIYXLTD-UHFFFAOYSA-N	256.349	2.950	0	50	CFAA	
Cc1cc(S(=O)(=O)Nc2ccncc2)sc1Cl	191538490	KEAJWQZPGXQSNY-UHFFFAOYSA-N	288.781	2.906	0	50	CFAA	
Cc1cccc(S(=O)(=O)N(C)c2ccc(O)cc2)c1F	194211062	OGGKCVOQOITLBV-UHFFFAOYSA-N	295.335	2.665	0	50	CFAA	
c1ccc(CN2CCC[C@@H](CNc3ccncn3)C2)cc1	91680116	SJEXHLOBZMBODV-INIZCTEOSA-N	282.391	2.801	0	50	CFAA	
CC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1	85648	XTIUXIMZIKBBSU-UHFFFAOYSA-N	274.769	2.729	0	50	CFAA	in-vitro
COC(=O)c1cc(Br)ccc1Br	403514	RBCUIRIGTNHLPS-UHFFFAOYSA-N	293.942	2.998	0	50	CFAA	in-vitro
CC(C)(C)C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](N)C1	429893474	YLHNJBOWPHNYOF-AGIUHOORSA-N	252.402	2.541	0	50	CFAA	
CCc1c(C(=O)O)cnn1-c1ccc(Br)cc1	20082312	RZZQEFGGSVWEAH-UHFFFAOYSA-N	295.136	2.895	0	50	CFAA	in-vitro
COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1	899671	XLHIYUYCSMZCCC-VMPITWQZSA-N	258.273	2.827	0	50	CFAA	endogenous,in-man
Cc1nc(NC(=O)c2ccc(C(C)(C)C)s2)n[nH]1	152379939	ABGGCMNCLUFCRU-UHFFFAOYSA-N	264.354	2.724	0	50	CFAA	
O=C(CCc1c[nH]c2ccccc12)N1CCC[C@@H]1C1(O)CC1	1772804298	LKYNLOOUHJGCBH-MRXNPFEDSA-N	298.386	2.616	0	50	CFAA	
COc1ccc(NS(=O)(=O)Cc2ccc(C)cc2)cc1	16577130	KOXSNLSBRMDQHZ-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
CC1(C)C[C@H](CN2CC[C@@](O)(c3ccccc3)C2)CCO1	19952748	YXUVAYFFOOZIPC-QAPCUYQASA-N	289.419	2.785	0	50	CFAA	
CC(C)(C)OC(=O)N1CCOc2c(cccc2C(=O)O)C1	150200902	LSIKYZAIXJTXIB-UHFFFAOYSA-N	293.319	2.514	0	50	CFAA	
CN1CC[C@@H](n2ccnc2-c2ccc(F)c(Cl)c2)C1=O	1857674878	BPBXKFMWSRCFQI-GFCCVEGCSA-N	293.729	2.746	0	50	CFAA	
Cc1nsnc1C(=O)N1CCCC[C@@H]1c1ccccn1	1857691381	IRILGDVFCKZFPD-GFCCVEGCSA-N	288.376	2.609	0	50	CFAA	
Cc1ccc(-c2nccn2[C@H](CO)c2ccc(F)cc2)nc1	1857708985	XDXKDIRLDDEBQM-MRXNPFEDSA-N	297.333	2.974	0	50	CFAA	
O=C(NCc1ccc(C(=O)O)o1)c1ccc2c(c1)CCCC2	238134721	RFPCGFQBCDSJPY-UHFFFAOYSA-N	299.326	2.787	0	50	CFAA	
CCCC[C@@H](C)C(=O)Nc1ccc(C(=O)N(C)C)cn1	241930294	UHKSLQBMXVYZSQ-LLVKDONJSA-N	277.368	2.548	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N[C@H]2CCC[C@@H]2C(=O)O)c1	157499017	WKZZFBQSHFLDSB-RYUDHWBXSA-N	281.739	2.632	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)c2ccncc2)cc1	283908	NROLZAFQHFBZQS-UHFFFAOYSA-N	270.288	2.511	0	50	CFAA	
CCC(CC)(CO)CNC(=O)[C@H]1C[C@@H]1c1ccccc1	229073571	PSLLPMYVDMCVDK-CABCVRRESA-N	275.392	2.705	0	50	CFAA	
Cc1ccc(CN(C)Cc2nc(C3CC3)no2)cc1	12582188	IZNGKKIPNOPDQL-UHFFFAOYSA-N	257.337	2.887	0	50	CFAA	
CCc1sc(C(=O)N2CC[C@H](CO)C[C@@H]2C)cc1C	291943479	QAVWHMVQZUGJJZ-RYUDHWBXSA-N	281.421	2.852	0	50	CFAA	
CCOC(=O)N1CCN(C[C@H](C)c2ccccc2)CC1	55292073	WPIIKCRHNKHBOD-AWEZNQCLSA-N	276.380	2.564	0	50	CFAA	
COCC1(C)CCN(Cc2nccn2C(F)F)CC1	358753524	RSWYGLVYQOXTIV-UHFFFAOYSA-N	273.327	2.527	0	50	CFAA	
c1nc(NCc2ccc3nsnc3c2)cc(C2CC2)n1	952989059	SEEXSBTZYDRKBN-UHFFFAOYSA-N	283.360	2.971	0	50	CFAA	
CC(C)[C@]1(C(=O)O)C[C@H]1C(=O)Nc1cncc2ccccc12	899775943	PWVKTQTUJOCVJF-SUMWQHHRSA-N	298.342	2.920	0	50	CFAA	
COC(=O)c1ccc(Nc2cc(OC)cc(OC)c2)nc1	2100537736	SSFXMUMUGBKFCF-UHFFFAOYSA-N	288.303	2.629	0	50	CFAA	
Cc1nc(-c2nnc3n2Cc2ccccc2OC3)cs1	2100544718	GRNGZFOZUKKQPE-UHFFFAOYSA-N	284.344	2.651	0	50	CFAA	
COC(=O)c1ccc(NC(=O)COc2cccc(C)c2)cc1	3958838	PVHFYHNHOTXYKZ-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
C[C@H]1CC[C@H](CC(=O)N2[C@H](CO)C[C@@H]3CCCC[C@@H]32)C1	2325781671	YZJQRBTYLXKHOL-QXKUPLGCSA-N	279.424	2.965	0	50	CFAA	
Oc1c2c(nn1-c1ccccn1)CCc1ccccc1-2	101463415	TZZXPQXPTUBQCK-UHFFFAOYSA-N	263.300	2.739	0	50	CFAA	
COc1ccc(CCC(=O)C2(O)CCCCC2)cc1	69955	WKBCGFKBGIWXAW-UHFFFAOYSA-N	262.349	2.892	0	50	CFAA	
C[C@H](NC(=O)Cc1ccccc1)c1nc2ccccc2n1C	200711	XAWBTSZYEOYVSG-ZDUSSCGKSA-N	293.370	2.993	0	50	CFAA	
C[C@@H](NC(=O)NC(=O)c1ccccc1)c1ccccc1	439173	NZCQDRKPWWGHGA-GFCCVEGCSA-N	268.316	2.887	0	50	CFAA	
CCNCc1cc(-c2ccc(CCN)cc2)ccc1OC	2356138486	CNWVGBFGNWIHQN-UHFFFAOYSA-N	284.403	2.973	0	50	CFAA	
C[C@@H](Oc1c(Cl)cc(C=O)cc1Cl)C(=O)O	2546065	OHRIXVQLDRUTQY-RXMQYKEDSA-N	263.076	2.658	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1	4868793	QCGGEERRXPXLBL-UHFFFAOYSA-N	299.282	2.593	0	50	CFAA	
O=C(O)CCc1ccc(NC(=O)c2ccco2)cc1	6742900	WBVGOPGRFIJERJ-UHFFFAOYSA-N	259.261	2.549	0	50	CFAA	
CC(C)c1nc(-c2cc3ccccc3[nH]c2=O)no1	9282062	ONJMEQAQCBJPIA-UHFFFAOYSA-N	255.277	2.702	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]([C@H](C)N)C1	247440308	WRMIKHABLSAKSM-OTRWWLKZSA-N	286.419	2.684	0	50	CFAA	
Fc1cccc(C[C@@H]2CN(Cc3nccs3)CCO2)c1	20601743	OPOYSMZTRAHKKT-CQSZACIVSA-N	292.379	2.726	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)c2ccc(F)cc2C)CC1	135314384	MLTWMZRWGBTMRU-UHFFFAOYSA-N	293.338	2.549	0	50	CFAA	
COc1ccc(-c2cccc([C@@H](C)N(C)C)c2)nn1	65527167	HISMQDMWPTZNOO-LLVKDONJSA-N	257.337	2.775	0	50	CFAA	
c1ccc(SCCCCN2CCOCC2)cc1	20639645	WGORBRVUSBDQKW-UHFFFAOYSA-N	251.395	2.891	0	50	CFAA	
CN1CCC[C@H]1C(=O)Nc1ccccc1Oc1cccnc1	39478876	QQVXALIFXBMDAN-HNNXBMFYSA-N	297.358	2.907	0	50	CFAA	
Cc1ccccc1C(=O)NCCOc1ccc(F)cc1	23142356	PNOMSFDEMREHDV-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
COC(=O)C1(NC(=O)CC(C)(C)c2ccccc2)CCC1	154508624	QKXXHQOCDRZFNY-UHFFFAOYSA-N	289.375	2.566	0	50	CFAA	
N[C@@H]1CCCN(C(=O)c2ccccc2Nc2ccccc2)C1	252490370	KRDLFXOVOBZQJE-CQSZACIVSA-N	295.386	2.994	0	50	CFAA	
NC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCCC2	371658	HPSPTOKPSZSQIC-UHFFFAOYSA-N	292.404	2.855	0	50	CFAA	
CCn1ncc(C(=O)Nc2cc(F)ccc2F)c1C	1001949	AKYZDTUMBOQSQQ-UHFFFAOYSA-N	265.263	2.742	0	50	CFAA	
OC[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1	628117143	UWDWTVAYXYUMNR-CYBMUJFWSA-N	287.325	2.952	0	50	CFAA	
Cc1ccc(-c2nccc(N3CCC[C@@H](O)C3)n2)c(F)c1	216294179	FEPSKXAAJUKYPB-GFCCVEGCSA-N	287.338	2.552	0	50	CFAA	
Cc1ccc(CC(=O)Nc2ccc(C(=O)O)c(C)c2)cn1	253416281	PVFRGNOLZUOEGX-UHFFFAOYSA-N	284.315	2.578	0	50	CFAA	
c1ccc([C@@H]2CCCN2Cc2cccc3nonc23)nc1	72146608	FLKCLJOKBYWQNW-HNNXBMFYSA-N	280.331	2.955	0	50	CFAA	
COc1cccc(C[C@@H](C)NC(=O)NC2CC(C)C2)c1	331502935	ZKGOFARPPGXWIF-MBHSVXNSSA-N	276.380	2.724	0	50	CFAA	
O=C(c1cccc2cc[nH]c12)N1CCO[C@@H](C(F)(F)F)C1	71712091	BCUNQMWGVLJJNW-LLVKDONJSA-N	298.264	2.571	0	50	CFAA	
Cc1ccc2c(=O)n(CC[C@@H]3CCCCO3)cnc2c1	32547708	ISLWDCOMCCFAPF-ZDUSSCGKSA-N	272.348	2.664	0	50	CFAA	
CC(C)[C@H](N)C(=O)N(Cc1ccc(F)cc1)CC1CC1	236715645	YKPCPXSUFKWLLW-HNNXBMFYSA-N	278.371	2.548	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NO[C@H]1CCCCO1	242305050	YUIIPUCAVDCOOM-RQJABVFESA-N	282.384	2.807	0	50	CFAA	
CO[C@H]1CCN(Cc2cccc(OCc3ccccn3)c2)C1	215628435	OLYYGMRTIVBEKS-SFHVURJKSA-N	298.386	2.881	0	50	CFAA	
O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)[C@H]1CCNC1	262652177	VLDGYXZFTQRHMY-ZDUSSCGKSA-N	297.358	2.767	0	50	CFAA	
CCn1nc(C)c(CCn2ccnc2-c2[nH]cnc2C)c1C	72475352	AUNIDSCMVJCGSQ-UHFFFAOYSA-N	298.394	2.658	0	50	CFAA	
CC(C)(C(=O)N1[C@H]2CCC[C@H]1CC2)C1CCOCC1	336538217	QCTMAKXHZIBRNR-KBPBESRZSA-N	265.397	2.983	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](N)[C@H](c2ccccc2)C1	44136287	KTKQDEYFBRXGAI-KBPBESRZSA-N	276.380	2.738	0	50	CFAA	
Cn1ccc2cc(C(=O)N=c3[nH]c4ccccc4[nH]3)ccc21	40286218	JCCMLNUSPUFNDU-UHFFFAOYSA-N	290.326	2.729	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)Cc2ccc(O)c(F)c2)cn1	221190690	ZPFQABNXASSDPL-LLVKDONJSA-N	288.322	2.655	0	50	CFAA	
O[C@@H](CN1CCC(N2CCCCC2)CC1)c1ccccc1	40444277	ZENRVYWDMJQWJZ-SFHVURJKSA-N	288.435	2.670	0	50	CFAA	
c1ccc(CCc2noc(CN3C[C@H]4CC[C@H]3C4)n2)cc1	220135381	SMTUTLNILHSULD-GJZGRUSLSA-N	283.375	2.839	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@@H](n3cc(C)cn3)C2)c(C)c1	290326874	BFGXIKARMCTPNI-CQSZACIVSA-N	299.374	2.596	0	50	CFAA	
Fc1cc(I)ncc1C(F)(F)F	238607651	ARFULSMUOTYDAH-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
CNC(=O)c1ccnc(-c2cccc(-c3ccnn3C)c2)c1	426529160	AFFLLRPFVDEBPV-UHFFFAOYSA-N	292.342	2.509	0	50	CFAA	
Cn1c(-c2nc([C@@H]3CCOC3)no2)cc2cc(F)ccc21	96153113	AHYXSAQDWVXDPF-SECBINFHSA-N	287.294	2.871	0	50	CFAA	
CCc1cccc(OC2CN(Cc3noc(C4CC4)n3)C2)c1	244574980	CUQFKNIHSNKZFQ-UHFFFAOYSA-N	299.374	2.773	0	50	CFAA	
C[C@@H]1CCN(C(=O)NC[C@H]2CCN(C3CC3)C2)C[C@@H](C)C1	246568429	MFWHXWPFJOZKPR-QLFBSQMISA-N	293.455	2.548	0	50	CFAA	
O=C(O)c1ccc(CN2C3=NCCN3c3ccccc32)cc1	253470556	GKYGHWBYFKXAND-UHFFFAOYSA-N	293.326	2.581	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)c1[nH]nc2c1CCCC2	184065881	BMCJDYHWGPDFEY-UHFFFAOYSA-N	286.335	2.715	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)C(C)(C)C)CC1	255186930	ACNMKKLCQPOFJX-HAQNSBGRSA-N	298.427	2.985	0	50	CFAA	
CCCc1nc(CNC(=O)c2n[nH]c(C)c2Cl)cs1	534633579	HJCWFYJQJFAZEK-UHFFFAOYSA-N	298.799	2.711	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)Cc1nonc1C	265072150	WTZLOZLQCGSEBR-UHFFFAOYSA-N	281.743	2.672	0	50	CFAA	
NC(=O)c1c(OC(F)F)ccc(Cl)c1Cl	263624020	MQYSJAGVTKDFHJ-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
Nc1cnccc1-c1ccc(C(=O)NC2CCC2)cc1	534655273	SCFQDQMZXHZSJR-UHFFFAOYSA-N	267.332	2.613	0	50	CFAA	
Cc1nc([C@H](O)C2CCCCC2)n(C(C)(C)C)n1	825291971	FKYPZOTXQQDBFM-GFCCVEGCSA-N	251.374	2.955	0	50	CFAA	
CCNCc1cc(-c2ccc(N(C)CC)cc2)n[nH]1	725264800	YVXJVCVULCVHLC-UHFFFAOYSA-N	258.369	2.642	0	50	CFAA	
CN1CCC2(CCN([C@@H]3CCN(c4ccccc4)C3)CC2)C1	584885332	MCBOZNFRQWWWCC-GOSISDBHSA-N	299.462	2.683	0	50	CFAA	
CCN(CC)c1ccc(CNC(=O)NC2CC(C)C2)cn1	267916212	YLFYHUMPISOILV-UHFFFAOYSA-N	290.411	2.526	0	50	CFAA	
C=CC(=O)N(C)[C@H]1C[C@@H](Oc2ccccc2)C1(C)C	863971108	FLTPLTWVYBIAGA-UONOGXRCSA-N	259.349	2.877	0	50	CFAA	
C[C@@H](CC(=O)c1ccc(F)cc1)C(=O)N1CCCC1	864394559	NTVXHQYITKJYQT-NSHDSACASA-N	263.312	2.657	0	50	CFAA	
COc1cc(-c2ccc(N3CCCC3)nc2)ccc1N	864536201	XRHSSWYTWQVNOF-UHFFFAOYSA-N	269.348	2.940	0	50	CFAA	
COc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1O	65342719	RPBLACUITICGAB-UHFFFAOYSA-N	262.236	2.905	0	50	CFAA	in-vitro
OCc1cscc1-c1cnn([C@@H]2CCCCO2)c1	854210400	PTKHADLLQAXJRZ-ZDUSSCGKSA-N	264.350	2.803	0	50	CFAA	
COc1nscc1CN(C)Cc1cncc(Cl)c1	952995795	ZDNUVTLDHGLWOQ-UHFFFAOYSA-N	283.784	2.832	0	50	CFAA	
COc1cn(C)nc1[C@@H](C)NC(=O)c1cc(C)cc(C)c1	952992718	JIQDKDFPRLJHTL-GFCCVEGCSA-N	287.363	2.537	0	50	CFAA	
CC(C)c1ccc([C@H](CO)N[C@@H]2CCn3ccnc32)cc1	1875288336	XLCDPCBGFYZREN-CVEARBPZSA-N	285.391	2.775	0	50	CFAA	
Cc1cc(CNC(=O)NCc2ccc(F)cc2F)co1	1875337007	NEZQDFAFUVDDDD-UHFFFAOYSA-N	280.274	2.866	0	50	CFAA	
Nc1cccc(/C=C/c2ccc3c(c2)NC(=O)C3)c1	1875346910	DJURJWJCHRUBHK-SNAWJCMRSA-N	250.301	2.934	0	50	CFAA	
CN1[C@H]2CC[C@@H]1CCN(C(=O)C1(C)CCCCC1)C2	71260802	HJSZUMSDTFJUQL-KGLIPLIRSA-N	264.413	2.652	0	50	CFAA	
CC(C)=CCCN1CCC(CNC(=O)[C@H]2CC23CC3)CC1	952975505	KJZOTIQOIMYJDW-MRXNPFEDSA-N	290.451	2.971	0	50	CFAA	
O=C(Nc1nc(CC2CC2)ns1)c1ncoc1C1CC1	888100662	BSZBVUIESDQEIK-UHFFFAOYSA-N	290.348	2.608	0	50	CFAA	
Oc1ncnc2c(NCC[C@@H]3C[C@H]3C3CC3)nccc12	895426781	RIMPARIROYJVIY-PWSUYJOCSA-N	270.336	2.579	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCC[C@H]1OCc1ccccc1	1776005583	KOGMUQFDZKCLHK-HUUCEWRRSA-N	259.349	2.817	0	50	CFAA	
CCOC(=O)[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C1	218378628	NQDQOMMNFDVLDG-JTQLQIEISA-N	266.146	2.517	0	50	CFAA	
CCn1cc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)cn1	275445243	GBQWDDJGSNOTRG-INIZCTEOSA-N	299.422	2.842	0	50	CFAA	
CC(C)C[C@@H]1OCCC[C@H]1NC(=O)Cc1ccccc1O	170599878	ZLHXETJUSQGVDD-ZBFHGGJFSA-N	291.391	2.645	0	50	CFAA	
COc1ccc2c(c1)OCC[C@H]2Nc1nnc(C2CC2)o1	683459836	XYQQHVSARIYDER-GFCCVEGCSA-N	287.319	2.891	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)NC[C@@H]2CC[C@H](O)C2)cc1F	191049604	PVGKNHIZZKUVRS-SCRDCRAPSA-N	294.370	2.655	0	50	CFAA	
Cc1cnc(COC(=O)c2cccc(OC(F)F)c2)cn1	195409826	QWQIGRKWUSBGSE-UHFFFAOYSA-N	294.257	2.743	0	50	CFAA	
O=C(N[C@H]1CC[C@H](Nc2ccccn2)CC1)c1ccc[nH]1	578201217	FMBDPCGWZFPHRU-JOCQHMNTSA-N	284.363	2.563	0	50	CFAA	
Cc1cccc([C@@H]2CCN(c3nc(C(=O)O)co3)C2)c1	578654726	DUTJHUZIPRNFRU-GFCCVEGCSA-N	272.304	2.675	0	50	CFAA	
CCc1cc(Nc2ccc(COC)cc2)n2ncnc2n1	767428276	BINBVYPNRAAAGY-UHFFFAOYSA-N	283.335	2.577	0	50	CFAA	
Cc1nnc(N(C)C[C@@H]2CCCO2)c2ccccc12	1506416059	GUMNXDIVXZMADI-LBPRGKRZSA-N	257.337	2.553	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCc1snnc1C(C)C	1506413695	TZRNOCZHZVDKCF-LLVKDONJSA-N	293.440	2.599	0	50	CFAA	
CN(Cc1cccc(C(F)(F)F)c1)c1nccc(N)n1	1529098416	FOMFYLLKXVUMAP-UHFFFAOYSA-N	282.269	2.714	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@H](c2sccc2C)[C@@H](O)C1	210288941	JJSUCUHHKFLAJQ-STQMWFEESA-N	279.405	2.700	0	50	CFAA	
O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1	618861	GYLFCGVVGNYQRI-UHFFFAOYSA-N	265.272	2.989	0	50	CFAA	
O=C(CCc1ccc2ccccc2n1)N1C[C@@H]2[C@@H](CF)[C@@H]2C1	1615050191	WMVJUYNHUKBERX-PHZGNYQRSA-N	298.361	2.841	0	50	CFAA	
CC(=O)NCCc1nc2ccccc2n1CCC(C)C	5235871	RANYYMWNJIFSOW-UHFFFAOYSA-N	273.380	2.761	0	50	CFAA	
Cc1oc(-c2ccc(F)cc2)nc1CN1CCC[C@H](O)C1	12590152	FMOJTMPMAZTHLQ-AWEZNQCLSA-N	290.338	2.746	0	50	CFAA	
CC(C)Oc1cccc(OCCN2C[C@H](C)O[C@H](C)C2)c1	16489132	VITBNTOTHBSZCC-GASCZTMLSA-N	293.407	2.962	0	50	CFAA	
CCCN1CCC(NC(=O)c2cccc(Cl)c2)CC1	16580048	RXVQUVMKGBADSA-UHFFFAOYSA-N	280.799	2.944	0	50	CFAA	
CCCCOc1ccc(OCCCN2CCOCC2)cc1	19594594	DQKXQSGTHWVTAD-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	fda
Cn1ccnc1-c1nc(C2(c3ccccc3)CC2)no1	19742324	MCKRICGVADHIPX-UHFFFAOYSA-N	266.304	2.550	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1ccc(Cl)c(Cl)c1	4582645	YMYKNYVBUCMJOG-ARJAWSKDSA-N	260.076	2.573	0	50	CFAA	
Cc1nc(-c2ccc(OC[C@@H]3CC4CCN3CC4)cc2)no1	1857691504	OAIMUHUFMVNLRV-HNNXBMFYSA-N	299.374	2.908	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc2nn[nH]c2c1	1857709266	OMGHKCVJHNNXLT-UHTWSYAYSA-N	284.363	2.514	0	50	CFAA	
COc1cccc(OC)c1C(=O)NCCc1cccs1	4868388	GVSMJRMWOZJRLQ-UHFFFAOYSA-N	291.372	2.738	0	50	CFAA	
CCc1cc(C(=O)N2CC[C@H](c3ccccc3)C2)[nH]n1	123287121	MPDVCGFZBPGVQE-ZDUSSCGKSA-N	269.348	2.602	0	50	CFAA	
CC(=O)Nc1ccc(-c2cnc(C3CCOCC3)o2)cn1	904767157	QRMVFCSMLZBNNC-UHFFFAOYSA-N	287.319	2.589	0	50	CFAA	
Cc1nc(-c2ccccc2C(N)=O)c2sccc2n1	1239758301	MXDXDBWHADAXNV-UHFFFAOYSA-N	269.329	2.766	0	50	CFAA	
CC1(Cn2cc(-c3ccc(Cl)cc3F)nn2)COC1	849145584	GCKQAQYTTAFFFL-UHFFFAOYSA-N	281.718	2.774	0	50	CFAA	
CC(C)(C)C(=O)NC1CCN(Cc2ccccc2)CC1	5292632	YWZXRDGRFOKYLH-UHFFFAOYSA-N	274.408	2.813	0	50	CFAA	
COCc1cccc(NS(=O)(=O)c2ccccc2)c1	26547320	YARFQANGIWCBIZ-UHFFFAOYSA-N	277.345	2.634	0	50	CFAA	
CCC(CC)(CNC(=O)C1CCC=CCC1)C(=O)O	634804199	ZFVYFYRVSAXBKL-UHFFFAOYSA-N	267.369	2.740	0	50	CFAA	
COc1ccc(-c2cncc(N)n2)c2ccc(C)nc12	2100483906	ZTIBXFPPLSRUOI-UHFFFAOYSA-N	266.304	2.591	0	50	CFAA	
C[C@H]1CCc2c(sc3ncn(-n4cccc4)c(=O)c23)C1	91848	FMNYMRCBLVXFQX-JTQLQIEISA-N	285.372	2.696	0	50	CFAA	
CC1=NN(C(=O)c2ccccc2)[C@](O)(c2ccccc2)C1	276692	ZODMXWOSJMKILD-QGZVFWFLSA-N	280.327	2.754	0	50	CFAA	
COc1ccccc1CNC(=O)COc1cccc(C)c1	299581	CIEUMTAHUZYSIV-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)NCCN2CCCC2)cc1	383073	PVBGPYWUURQFGT-UHFFFAOYSA-N	274.408	2.810	0	50	CFAA	
COc1c(C)cc(S(=O)(=O)N2CCCCC2)c(C)c1C	802698	MLLBHKGBJCBBPQ-UHFFFAOYSA-N	297.420	2.795	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CCC(=O)O)Cc1ccccc1	2572408	VPUKBWPBMROHJH-CYBMUJFWSA-N	293.363	2.987	0	50	CFAA	
O=C(O)c1ccc(CNCc2ccc(F)cc2)cc1	4657606	RQLKVOYLGFWZTE-UHFFFAOYSA-N	259.280	2.814	0	50	CFAA	
Cc1nc2n(c1C)CCN(CCO[C@H]1CCCC[C@H]1C)C2	225219892	XXBHKSQCHTTWBF-CJNGLKHVSA-N	291.439	2.911	0	50	CFAA	
N#CN(CC(=O)N1CCCCCC1)c1ccc(F)cc1	225643890	YJTMZELGDQQXHQ-UHFFFAOYSA-N	275.327	2.516	0	50	CFAA	
O=C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	52396066	WMRLJCRSLKALNT-UHFFFAOYSA-N	257.255	2.870	0	50	CFAA	
COc1cccc(C(=O)Nc2ncc(C)s2)c1OC	10622942	APTAFVZGBCJBSX-UHFFFAOYSA-N	278.333	2.721	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)[C@@H]1CCOC1	65398916	XTEXLSUTALYBHN-RZIFZGNASA-N	259.349	2.585	0	50	CFAA	
CCCn1nc(C)c(C(=O)c2ccccc2C)c1N	29205369	SWPVKWLMNYHPIX-UHFFFAOYSA-N	257.337	2.723	0	50	CFAA	
C[C@@H](Cc1ccccn1)N(C)Cc1ccc2c(c1)OCCO2	65395416	SIZUKBPZUGRNPC-AWEZNQCLSA-N	298.386	2.916	0	50	CFAA	
Cc1cc(C)nc(NCC2(Cn3nc(C)cc3C)CC2)n1	65531429	PTZRLAZUHOFZGN-UHFFFAOYSA-N	285.395	2.799	0	50	CFAA	
CN1CCC[C@@H](CNC(=O)CCCc2cccs2)C1	67773635	GIODROPYOVDZAT-ZDUSSCGKSA-N	280.437	2.529	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@@H]3CN4CCCC[C@H]4[C@@H]3C2)c1	252505350	LJCQJMNXAZJMSS-UAGQMJEPSA-N	299.418	2.943	0	50	CFAA	
CCOC(=O)[C@H]1S[C@@H](c2ccccc2)SCC1=O	4105023	FQOYPXWOSSEWGZ-AAEUAGOBSA-N	282.386	2.666	0	50	CFAA	
O=C(Cc1ccccc1Cl)N1CC(c2ccncc2)C1	72162552	NSXUDYHTMMURST-UHFFFAOYSA-N	286.762	2.904	0	50	CFAA	
CC1CC(NC(=O)NCCc2cccc(Cl)c2)C1	356052536	BPTRFEBHDQCGQE-UHFFFAOYSA-N	266.772	2.980	0	50	CFAA	
COc1ccc([C@H]2C[C@@H](C)N(c3cnccn3)C2)cc1	253430720	RYXMEEDAOOADRX-OCCSQVGLSA-N	269.348	2.868	0	50	CFAA	
Cc1conc1NC(=O)Cc1csc(C(C)(C)C)n1	123794563	CDVVKSPKHYVJGF-UHFFFAOYSA-N	279.365	2.918	0	50	CFAA	
C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1	34137253	XQMKOBSKWGMZQO-CMPLNLGQSA-N	251.326	2.633	0	50	CFAA	
COC[C@H]1CCN(Cc2ccc(SC)cc2)C1	216454246	QEMJGTUHOLEWFK-ZDUSSCGKSA-N	251.395	2.877	0	50	CFAA	
CCOc1cc(N[C@@H](CC)c2c(C)nn(C)c2C)ncn1	125848126	RHHZQCRCHWJJTB-LBPRGKRZSA-N	289.383	2.789	0	50	CFAA	
COC(=O)c1cccc2nc(Cl)nc(Cl)c12	71791010	BTUGFFKTTXXJHJ-UHFFFAOYSA-N	257.076	2.723	0	50	CFAA	
O=C(COc1cccnc1)NCc1ccc2sccc2c1	71736113	VDLPHCFLDHIWMT-UHFFFAOYSA-N	298.367	2.992	0	50	CFAA	
COc1c(NC(=O)c2occc2C(C)C)c(C)nn1C	241588483	PDOGDCVYCKFWRG-UHFFFAOYSA-N	277.324	2.706	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CC[C@@H](c3nc(C)no3)C2)c1	334434071	NJTMJGAIRFIJQR-CYBMUJFWSA-N	285.347	2.625	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N[C@@H]2CCc3cncn3C2)CC(C)(C)C1	606443667	HCTIYDPNNBFYJD-HZSPNIEDSA-N	289.423	2.777	0	50	CFAA	
CCO[C@@H]1C[C@H](NCCc2nccnc2C)C12CCCC2	340497372	ONTWNEQXCBQEMY-JKSUJKDBSA-N	289.423	2.655	0	50	CFAA	
COC(=O)Cc1ccc(Br)cc1Cl	87493244	GYQSFCYMWAJKMD-UHFFFAOYSA-N	263.518	2.818	0	50	CFAA	
CCOc1ccccc1-c1cnc2nc(C)cnc2n1	426380033	YQRNYEBAVNAJMY-UHFFFAOYSA-N	266.304	2.794	0	50	CFAA	
CCn1cnnc1CN1C[C@H](c2ccccc2)C(C)(C)C1	426551791	KVDMVHJXDBFUST-OAHLLOKOSA-N	284.407	2.924	0	50	CFAA	
Nc1cccc(C(=O)N(C[C@@H]2CCCO2)C2CCCC2)c1	178611478	ZCCKEDGFTUODAO-INIZCTEOSA-N	288.391	2.833	0	50	CFAA	
CCCn1nc(-c2ccncc2)nc1[C@H]1CCCNCC1	96166271	QFEBXNKEXZEQRU-AWEZNQCLSA-N	285.395	2.607	0	50	CFAA	
CC(C)[C@]1(O)CN(C(=O)C2C(C)(C)C2(C)C)C[C@H]1C	91350792	ZDTDSARWOSKUEE-BDJLRTHQSA-N	267.413	2.534	0	50	CFAA	
O=C(NCC1(O)CCC(F)(F)CC1)c1ccc(F)s1	620330541	AIQXXDXOFFPQCD-UHFFFAOYSA-N	293.310	2.557	0	50	CFAA	
Cc1nscc1C(=O)N(Cc1ccccn1)C1CC1	181723958	VIJZMJBDWAEILT-UHFFFAOYSA-N	273.361	2.651	0	50	CFAA	
COc1cc(F)ccc1NC(=O)[C@H](C)c1c(C)n[nH]c1C	182085644	HDEREDQGIQOAQX-MRVPVSSYSA-N	291.326	2.916	0	50	CFAA	
Fc1ccc(C2(c3nnc([C@@H]4CCOC4)o3)CC2)cc1	299741064	CNTOIAJGQSIJRR-SNVBAGLBSA-N	274.295	2.793	0	50	CFAA	
O=C1CC[C@@H](NC2(c3cccc(Cl)c3)CC2)CCN1	534669364	FCIHZTUFFFVWCK-CYBMUJFWSA-N	278.783	2.587	0	50	CFAA	
O=C(NCCCOC1CCCCC1)c1cncs1	287714921	DSJMAWQHCVCHMV-UHFFFAOYSA-N	268.382	2.612	0	50	CFAA	
O=C(NC1(c2cc(F)cc(F)c2)CC1)[C@H]1CC[C@@H](O)CC1	299796731	OOTARNCNJOUHAE-WJONMLJTSA-N	295.329	2.621	0	50	CFAA	
CC[C@@H](C(=O)N1CCC(C2(O)CC2)CC1)c1ccccc1	652668999	RTZHUHZBSULPDI-MRXNPFEDSA-N	287.403	2.944	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)c2cc(Cl)cn2C)C1	584884769	HBCBLDFYUYPANQ-NSHDSACASA-N	284.787	2.567	0	50	CFAA	
COc1ccc(-n2cc(Br)c(C)n2)cc1	65337197	FMGQALJUFCKEGS-UHFFFAOYSA-N	267.126	2.952	0	50	CFAA	in-vitro
CCO[C@@H](c1nc(-c2cncn2C)no1)C1CCCC1	866982517	YQDFCZCPNZTIIH-GFCCVEGCSA-N	276.340	2.738	0	50	CFAA	
CC(=O)NCCCN[C@H]1c2ccccc2CCCC1(F)F	1875275657	PEYARPYDSYUZDL-HNNXBMFYSA-N	296.361	2.815	0	50	CFAA	
COC(=O)[C@@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1	91303189	MTIWDIYQTBHBSX-GFCCVEGCSA-N	297.395	2.977	0	50	CFAA	in-vitro
COCC(=O)N1CCc2c(NCCC(C)C)cccc21	190809841	JFGXSPRJIXSDCU-UHFFFAOYSA-N	276.380	2.680	0	50	CFAA	
OCC[C@@H]1CCC[C@@H]1NCc1ccc(Br)o1	191619051	JNKRBWQQWXERNM-ONGXEEELSA-N	288.185	2.683	0	50	CFAA	
CSc1cccc(NC(=O)Nc2cnns2)c1	192339605	XPPDIXKIRFOFBH-UHFFFAOYSA-N	266.351	2.904	0	50	CFAA	
Cn1c(C[S@@](=O)c2ccccc2F)nnc1C1CCC1	194504088	HOFBGPMEZHUPAT-HXUWFJFHSA-N	293.367	2.530	0	50	CFAA	
Cc1nc(CC2CC2)sc1C(=O)N[C@H](C)CC(C)(C)O	653779631	PQPORAXJUHHLEQ-SECBINFHSA-N	296.436	2.683	0	50	CFAA	
CN(Cc1cccc(C(N)=S)c1)c1ccccc1	19475859	BZWGQKDKSUKTTG-UHFFFAOYSA-N	256.374	2.957	0	50	CFAA	
Clc1cccc2c1CCN(CC[C@@H]1COCCO1)C2	1857691288	DDMJVQZZWQUEJI-CYBMUJFWSA-N	281.783	2.504	0	50	CFAA	
CC(C)c1noc(N2C[C@H](C(F)(F)F)OC(C)(C)C2)n1	330170196	BREDGHLISXPUKR-MRVPVSSYSA-N	293.289	2.739	0	50	CFAA	
O=C(c1cc2ccccc2cn1)N1CCC[C@@H](C2(O)CC2)C1	1772811575	ZJGKBWHZCLSNIK-OAHLLOKOSA-N	296.370	2.612	0	50	CFAA	
Cc1nnc2ncc(-c3cc(Cl)c(O)cc3F)cn12	1772804159	IDLJJRZZVUEQRP-UHFFFAOYSA-N	278.674	2.598	0	50	CFAA	
C[C@H](c1ccccc1)n1nnc2cc(C(=O)O)ccc21	12401956	WWLPLRJWUFGQNR-SNVBAGLBSA-N	267.288	2.739	0	50	CFAA	
C[C@@H]1C[C@@H](OC[C@H](O)CNC(C)(C)C)CC(C)(C)C1	5093550	SYMRXAKJCMBHJY-MGPQQGTHSA-N	271.445	2.967	0	50	CFAA	
CC[C@@H](NC(=O)CCC(=O)O)c1ccc2c(c1)CCCC2	11847624	XVVLHZFBRNTYJW-OAHLLOKOSA-N	289.375	2.998	0	50	CFAA	
CC(C)N1CCC(NC(=O)CCCc2ccccc2)CC1	12382497	NWUZBUYSMMNXHR-UHFFFAOYSA-N	288.435	2.998	0	50	CFAA	
Cc1ccc(Cn2ccc(NC(=O)c3cc(C)no3)n2)cc1	12847725	WHOGZMCLOSTBFX-UHFFFAOYSA-N	296.330	2.789	0	50	CFAA	
O=C(NC1CCCCCC1)c1cc(=O)[nH]c2ccccc12	13011085	RBWDZMGEVWZKQD-UHFFFAOYSA-N	284.359	2.981	0	50	CFAA	
CN(CC(=O)NCc1ccccc1)C1CCCCC1	13323121	MIYBENHZBNEOLJ-UHFFFAOYSA-N	260.381	2.567	0	50	CFAA	
CCCc1ccc([C@H](C)NC(=O)[C@H]2CCCO2)cc1	13329067	RJJVDGNFNIOLSZ-SWLSCSKDSA-N	261.365	2.995	0	50	CFAA	
C[C@@H](NC(=O)c1ccco1)c1nc2ccccc2n1C	15922077	ARZAXDBHHXBWHZ-SNVBAGLBSA-N	269.304	2.657	0	50	CFAA	
CC[C@@]1(C(=O)NCc2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2	1857701719	UPUXBBZVHPVPTP-JGGQBBKZSA-N	294.345	2.502	0	50	CFAA	
CN1Cc2cc(-c3ccc4oc(O)nc4c3)ccc2C1=O	1875241857	JLFCMORSLOIFBK-UHFFFAOYSA-N	280.283	2.786	0	50	CFAA	
O=C(c1ccccc1O)N1CCCc2ccccc21	437237	HHZOVXBJTUNZOD-UHFFFAOYSA-N	253.301	2.985	0	50	CFAA	
O=C(Nc1ccn(Cc2ccccn2)n1)[C@@H]1CC12CCCC2	747304864	PZOUHZVGUWHFCJ-AWEZNQCLSA-N	296.374	2.845	0	50	CFAA	
O=C(c1ncc(F)cc1F)N1CCC[C@@H]1c1cccnc1	336109960	RVGBGPJWVYNEQU-CYBMUJFWSA-N	289.285	2.732	0	50	CFAA	
CN(C)C(=O)c1cncc(-c2ccc3ccncc3c2)c1	1241677000	UYKVIIXFOQWKMP-UHFFFAOYSA-N	277.327	2.999	0	50	CFAA	
CCC(C)(C)C(=O)N1CCN(c2ccccc2)CC1	30414	BQDILHRAJHEYOO-UHFFFAOYSA-N	260.381	2.771	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CCCO2)ccc1Br	479599	CLDONYXSBPJESH-LLVKDONJSA-N	284.153	2.875	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2	5328273	XDNKDJXFZCGVTE-JTQLQIEISA-N	263.337	2.681	0	50	CFAA	
Cc1ccccc1NC(=O)NCCN1CCCCC1	6741863	PWYJHUCMEDQFBG-UHFFFAOYSA-N	261.369	2.602	0	50	CFAA	
COC(=O)C[C@H]1CCCN(Cc2ccccc2F)CC1	253425514	DBXOQPXMVOJYNM-ZDUSSCGKSA-N	279.355	2.991	0	50	CFAA	
Cc1nc2cc(NC(=O)C3C[C@H]4C[C@@H]4C3)ccc2[nH]1	157748341	DSGFGMYDKCSULH-NXEZZACHSA-N	255.321	2.856	0	50	CFAA	
COC(=O)CCCCN1C[C@H](C)O[C@H](c2ccsc2)C1	328597179	FHBUVBMGEZCIKM-JSGCOSHPSA-N	297.420	2.853	0	50	CFAA	
CCOc1ccccc1CN(C)Cc1n[nH]cc1C	356088468	OWIRMEYMZKZUDC-UHFFFAOYSA-N	259.353	2.749	0	50	CFAA	
Cc1ncn(CCNc2nc3ccccc3o2)c1C	825284757	GYLUJOGJLUBHNV-UHFFFAOYSA-N	256.309	2.753	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)COc2ccccc2C)c1	49984	JLTOEMICEKLSFN-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
Ic1ccc(-c2ccccc2)nn1	331220	VMJPFSSSCKOIDI-UHFFFAOYSA-N	282.084	2.748	0	50	CFAA	
Cc1c(-c2nnc3n2CC[C@@H](C(C)(C)C)CC3)cnn1C	2100548354	YPRYDESVYLACLO-LBPRGKRZSA-N	287.411	2.986	0	50	CFAA	
Cc1ccc(-n2nnnc2-c2cccc(C)c2)cc1	411269	DJCTYDSZKCUYCL-UHFFFAOYSA-N	250.305	2.946	0	50	CFAA	
O=C(Nc1ccc(-c2n[nH]c3c2CCC3)cc1)C12CC1C2	2325897772	IICKIXYTXHNAJK-UHFFFAOYSA-N	279.343	2.914	0	50	CFAA	
COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1	30202	YWQSPLFCNNNROP-UHFFFAOYSA-N	271.272	2.676	0	50	CFAA	
CC(=O)Oc1ccc2nc(-c3ccc(F)cc3)oc(=O)c2c1	99310	DHNPCUGWHLZFCP-UHFFFAOYSA-N	299.257	2.919	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1	146993	ABBWFJBOLZKJER-UHFFFAOYSA-N	299.326	2.784	0	50	CFAA	
COc1ccc(NC(=O)CCN2CCCCCC2)cc1	176594	XTRSJHCXHOTQMJ-UHFFFAOYSA-N	276.380	2.900	0	50	CFAA	
CCC(=O)NC(=S)Nc1cccc(Cl)c1C	341977	IUQVMQQLXDMYHA-UHFFFAOYSA-N	256.758	2.871	0	50	CFAA	
Cc1cc(C(C)(C)C)cc(S(=O)(=O)N(C)C)c1C	468086	CQYOOZQAWVVHAX-UHFFFAOYSA-N	269.410	2.851	0	50	CFAA	
Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccco2)c1C	476648	URKZHGZSAZLXIB-UHFFFAOYSA-N	293.388	2.992	0	50	CFAA	
Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1C	2762090	DCYNVCLBDARVFS-UHFFFAOYSA-N	297.280	2.677	0	50	CFAA	
COc1ccccc1OCCOCCN1CCC[C@H](C)C1	2822036	NNTARELTETYMDF-HNNXBMFYSA-N	293.407	2.823	0	50	CFAA	
CCC(=O)Oc1ccc(C(=O)NCc2ccccc2)cc1	4842724	JKZGBZUEWZDOHI-UHFFFAOYSA-N	283.327	2.932	0	50	CFAA	
Cc1ccccc1CNC(=O)COc1ccc(F)cc1	7890083	QMJHTNVCVYGQOH-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
COCCOc1ccccc1C(=O)Nc1ccccc1	8722945	IOHSXIPLYZPMET-UHFFFAOYSA-N	271.316	2.964	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3ccccc3n1)[C@H]1C=C[C@H]2C1	100626675	GUYCQLRBHUURQF-APYUEPQZSA-N	290.322	2.546	0	50	CFAA	
CCCc1cn(C2CCN(C[C@@H](C)CC)CC2)nn1	55270715	BJVZLKSONDJUSP-ZDUSSCGKSA-N	264.417	2.914	0	50	CFAA	
C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](O)c1ccccc1	247257766	YXDYIKCNSOZOSZ-RDTXWAMCSA-N	285.387	2.989	0	50	CFAA	
CC(=O)c1ccc(C(=O)NCc2nc(C)cs2)cc1	20601711	QNBUVOUVWNSJGO-UHFFFAOYSA-N	274.345	2.584	0	50	CFAA	
CC1(C)CC(=O)c2c(nc(-c3ccccc3)n2O)C1	22779550	JNQIVCHQWCHBHC-UHFFFAOYSA-N	256.305	2.943	0	50	CFAA	
CC(C)c1nc([C@@H]2CCCO2)n(-c2ccccn2)n1	65533797	PZILPMJZHIFJQG-NSHDSACASA-N	258.325	2.637	0	50	CFAA	
O=C(CN1CCO[C@H]2CCCC[C@H]21)c1c[nH]c2ccccc12	230144106	PTDWDJVLMLLUBJ-AEFFLSMTSA-N	298.386	2.994	0	50	CFAA	
CCN1CCC[C@@H]1Cn1cc(CCc2ccccc2)nn1	67919789	DXOVUZJHQHUTTQ-QGZVFWFLSA-N	284.407	2.548	0	50	CFAA	
Brc1ccccc1O[C@@H]1CCCNC1	38580770	FAGHCQBPMAMGDL-SECBINFHSA-N	256.143	2.580	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@H]1C1CCOCC1	252570827	XIHCQXSWTFBIAE-AWEZNQCLSA-N	290.363	2.583	0	50	CFAA	
CC(=O)NC(C)(C)C[C@H](C)NCc1cc(F)ccc1F	1506418446	RQKGKPOIHBWVLD-JTQLQIEISA-N	284.350	2.748	0	50	CFAA	
O=C(NCc1cccc(CO)c1)c1ccoc1C(F)(F)F	354257367	VWFJAYIXVMQTGL-UHFFFAOYSA-N	299.248	2.721	0	50	CFAA	
CC(C)C/C=C(\CN1CCNC(=O)[C@H]1C)c1ccccc1	216114923	WUQPKCJJKFOUFE-ZXMBATIKSA-N	286.419	2.936	0	50	CFAA	
CCc1nc(N)sc1C(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21	77321672	CHEAHQRYVHBSHW-QXEWZRGKSA-N	279.409	2.596	0	50	CFAA	
COc1ccc(F)c(C(=O)N(C)[C@H](C)c2ccon2)c1F	215982242	BAWFQKODKIJRHF-MRVPVSSYSA-N	296.273	2.795	0	50	CFAA	
O=C1CC[C@H](c2cccc(NC(=O)C3[C@H]4CCC[C@H]34)c2)N1	333697406	BNKCFNSJUMNXOS-MELADBBJSA-N	284.359	2.622	0	50	CFAA	
O=c1oc2cc(O)cc(O)c2cc1-c1ccc(O)cc1	34259774	RNDJNKALHAHPCA-UHFFFAOYSA-N	270.240	2.577	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)C/C=C/c1cccc(F)c1	238039360	YOQICIARVCBZGD-YVARQFDVSA-N	291.322	2.695	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@H]1CCc2ccccc2C1	219541557	NIKWTHWTKKICRX-AWEZNQCLSA-N	270.332	2.579	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1)C1CC1	174954406	LJIYSLZPUKGJPK-LRDDRELGSA-N	290.382	2.705	0	50	CFAA	
Cn1nncc1CN1CCC(c2ccc(Cl)cc2)CC1	241301023	LPSURBXRWOSGHU-UHFFFAOYSA-N	290.798	2.848	0	50	CFAA	
COc1cccc(OC)c1-c1ccc2c(c1)CC(=O)N2	43058640	UXJMRLQUZRNPMH-UHFFFAOYSA-N	269.300	2.865	0	50	CFAA	
C[C@H](CO)N(C)Cc1ccccc1OC1CCCC1	289380384	CIASQPVUHJORLI-CYBMUJFWSA-N	263.381	2.821	0	50	CFAA	
CN(CC1(CO)CCCC1)C(=O)Cc1cccc(F)c1F	220285828	KSTFIFBFKVSMSF-UHFFFAOYSA-N	297.345	2.518	0	50	CFAA	
CC[C@@H](NC(=O)c1c(C)nc2ccccc2c1C)[C@@H](C)O	332737575	WIOCKUFTIHALJG-TZMCWYRMSA-N	286.375	2.741	0	50	CFAA	
COc1ccc(-c2ccc(N(C)C)nn2)c2cccnc12	97819692	SWONTYWGTTVWLL-UHFFFAOYSA-N	280.331	2.766	0	50	CFAA	
CCn1ccnc1[C@@H]1CCCN(c2nccs2)C1	92098165	NAWGJBWVAKFXAW-LLVKDONJSA-N	262.382	2.744	0	50	CFAA	
Clc1cccnc1N1CCC[C@@H](Cn2ccnc2)C1	96131434	UNODLHZAHJGVPY-LBPRGKRZSA-N	276.771	2.848	0	50	CFAA	
CC(C)c1nc(CN2C(=O)CSc3ccccc32)no1	95390659	QSGHQYPDNCIGMM-UHFFFAOYSA-N	289.360	2.832	0	50	CFAA	
CCCc1noc([C@@H](c2cccnc2)N2CCCC2)n1	95359702	IJPWAIXXYTUJMI-CQSZACIVSA-N	272.352	2.602	0	50	CFAA	
CC(C)[C@@H]1CN(c2cnc3ccccc3n2)C[C@H]1N(C)C	95501311	XPFWEORAQKGDLI-XJKSGUPXSA-N	284.407	2.652	0	50	CFAA	
O=C(/C=C/c1cccc(O)c1)N1CCc2ccccc2C1	183287832	LYLZWGKATMKIJT-CMDGGOBGSA-N	279.339	2.990	0	50	CFAA	
Cc1ccccc1OCCC(=O)NCC[C@H]1CCCOC1	534654504	HHIBGNLFWJZAKW-OAHLLOKOSA-N	291.391	2.697	0	50	CFAA	
Cc1ccnc([C@@H](NC(=O)c2ccoc2)C2CC2)c1	534656040	JPTJVWLPTPHYIF-AWEZNQCLSA-N	256.305	2.864	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]1COc1ccc(-c2ccncc2)cc1	534670036	QLZZTRLCDYXGTQ-DZGCQCFKSA-N	269.300	2.848	0	50	CFAA	
c1ccc(OCC2(CN=c3nc(C4CC4)o[nH]3)CC2)cc1	534584897	AFYFCEPFBMLOSU-UHFFFAOYSA-N	285.347	2.640	0	50	CFAA	
O=C(O)[C@H](O)c1cc(Cl)c(OC(F)F)cc1Cl	263624849	URRLMSFWKFDJNJ-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
COCC1(CNC(=O)c2cccc3nccnc23)CCCC1	456864953	FLYHLEAXXFMIMM-UHFFFAOYSA-N	299.374	2.566	0	50	CFAA	
COCC1(CNCc2ccnn2-c2ccccc2)CCC1	281968285	JWIVCDVFENMEBT-UHFFFAOYSA-N	285.391	2.779	0	50	CFAA	
O=C(Cc1ccc(NC(=O)[C@H]2CC23CCC3)cc1)NC1CC1	827848746	YVCXZYJXCIHRGH-OAHLLOKOSA-N	298.386	2.636	0	50	CFAA	
CCC[C@H](C)OC(=O)[C@H]1[C@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904240	BTEALFIJFVCMEU-TVEHIPJCSA-N	268.353	2.696	0	50	CFAA	
Cc1[nH]c2c(F)cc(F)cc2c1CCN[C@H]1CCOC1	584895022	COBPDQQPELJHAS-NSHDSACASA-N	280.318	2.676	0	50	CFAA	
O=S1(=O)CC[C@H](CCN(CC2CC2)C2CCCCC2)C1	677680826	BRSWYDRXSSGIDS-HNNXBMFYSA-N	299.480	2.856	0	50	CFAA	
c1cnc2c(-c3cn(CC4CC4)nn3)cccc2c1	1875324511	BJJQGTCPYPYCCG-UHFFFAOYSA-N	250.305	2.903	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCCCN1)C(F)(F)F	1775954819	LWUGKUUNTUKGML-UWVGGRQHSA-N	296.333	2.974	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nc2c(s1)CCC[C@@H]2C(=O)O	95628818	QQAPPTIFMLODJN-ZETCQYMHSA-N	298.364	2.995	0	50	CFAA	in-vitro
C[C@@H](NCc1cnc(Cl)c(F)c1)[C@H]1CCCOC1	408522739	CTGXQISZQCMIKV-KOLCDFICSA-N	272.751	2.779	0	50	CFAA	
CCN1C(=O)CCc2cc(N[C@@H](C)c3nccn3C)ccc21	170079250	BGFWENVDOLLQMG-LBPRGKRZSA-N	298.390	2.892	0	50	CFAA	
CSc1ccc(OC[C@@H](O)CNC2CCCC2)cc1	580998839	IPPWCEBMFNOYII-ZDUSSCGKSA-N	281.421	2.680	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N[C@@H]2CCn3cncc3C2)CC(C)(C)C1	585122416	BQEGMBUUMMBEQR-MGPQQGTHSA-N	289.423	2.777	0	50	CFAA	
CN(C[C@@H]1CCc2ccccc21)C(=O)C1(N)CC2(CCC2)C1	659384409	LDWQPNCBCWNJII-HNNXBMFYSA-N	298.430	2.836	0	50	CFAA	
COCC1(CNc2cc(C)nc(N3CCCC3)n2)CCC1	1506424141	ZAZPDZWZAXGOAB-UHFFFAOYSA-N	290.411	2.614	0	50	CFAA	
CCN(C)c1ccnc(NCCOc2ccccc2C)n1	1529114997	XHPXAHVQFXYJJF-UHFFFAOYSA-N	286.379	2.732	0	50	CFAA	
CCc1nc(-c2cnc3cccc(F)c3c2)n(C)n1	1875250366	SAQXAKXQRZADFQ-UHFFFAOYSA-N	256.284	2.732	0	50	CFAA	
Cc1cncc(N(C)C[C@@H]2CCN(c3ccccc3)C2)n1	1704309869	SXFUTNSTCDDNFF-HNNXBMFYSA-N	282.391	2.748	0	50	CFAA	
CCc1nc(N)nc(N[C@@H](C)c2ccc(C)nc2)c1C	1704310149	WTIZRZVYEHIMAI-NSHDSACASA-N	271.368	2.806	0	50	CFAA	
CC(=O)NCCCN[C@@H]1C=C[C@](C)(c2ccccc2)CC1	1615055445	BRQJRERROLXIAA-MSOLQXFVSA-N	286.419	2.779	0	50	CFAA	
N=C1NC(=O)/C(=C\c2ccc(Br)cc2)S1	5633133	ZJCXTWUPRUGPCO-VMPITWQZSA-N	283.150	2.588	0	50	CFAA	
Cc1[nH]nc(NC2CCN(Cc3ccco3)CC2)c1C	19144315	CJZOTWQZJSXPNZ-UHFFFAOYSA-N	274.368	2.696	0	50	CFAA	
CN(C)CCNCc1ccc(OC2CCCC2)cc1	19735740	DEDZAVJWWNCUOV-UHFFFAOYSA-N	262.397	2.659	0	50	CFAA	
COc1ccc(/C=C\c2cc[n+](C)cc2)cc1OC	4582338	MIWZONGVVDITPC-PLNGDYQASA-N	256.325	2.699	0	50	CFAA	
O=C(N[C@H]1C=CCCC1)c1ccc(-c2cc[nH]n2)cc1	1857703186	MILQNRSDAXSODM-AWEZNQCLSA-N	267.332	2.915	0	50	CFAA	
O=C(Nc1nc2c(s1)COCC2)N[C@@H]1C[C@H]2CC[C@H]1C2	110609299	QFWNOFCABZKCTM-ATZCPNFKSA-N	293.392	2.526	0	50	CFAA	
Cc1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1	116210257	PFBRMXFANXZFSA-UHFFFAOYSA-N	291.354	2.911	0	50	CFAA	
C[C@H]1CC[C@H](O)CN1C(=O)c1[nH]c2ccccc2c1Cl	422011331	PSAAKXUZTGSSDR-UWVGGRQHSA-N	292.766	2.807	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1C(=O)O	237787433	SZWFZBXWTXBMSY-GRYCIOLGSA-N	293.388	2.626	0	50	CFAA	
Cc1noc(C)c1CN1C[C@H](O)C[C@@H]1c1ccc(F)cc1	336583265	XTMNGOFIINDJJM-GDBMZVCRSA-N	290.338	2.738	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccccc2)cc1	124069	IEFXLJACSKRQKM-UHFFFAOYSA-N	255.317	2.690	0	50	CFAA	
Cc1ccccc1CCC(=O)N1CCCC[C@@H]1CCN	111363764	QQXANMOYPPEGQQ-MRXNPFEDSA-N	274.408	2.658	0	50	CFAA	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccccc1	2640361	GQGVOGBYOQSGQH-LBPRGKRZSA-N	273.357	2.827	0	50	CFAA	
Cc1ccc(O)c(CN[C@H]2CCOc3ccccc32)n1	112716346	PJQHNEIYMOZUFC-ZDUSSCGKSA-N	270.332	2.709	0	50	CFAA	
C[C@@H](C1CCOCC1)n1c(S)nc2ccccc2c1=O	122972214	YQKQNHNSAYPHSR-JTQLQIEISA-N	290.388	2.673	0	50	CFAA	
CC1(C)CC(NC(=O)NC2CCCC2)CC(C)(C)N1	9874302	AUAVIWVCIJPHRB-UHFFFAOYSA-N	267.417	2.537	0	50	CFAA	
COc1ccc(CCNC2Cc3ccccc3C2)cc1	23282521	LPRUXYNDJLIOHS-UHFFFAOYSA-N	267.372	2.995	0	50	CFAA	
Cc1nc(C)c(CNC(=O)c2[nH]nc3ccccc23)s1	313151914	GTFOOPYNNVCOCK-UHFFFAOYSA-N	286.360	2.566	0	50	CFAA	
O=C(O)[C@@H]1C[C@@]12CCCN(Cc1cc3cccnc3o1)C2	2325787117	BXZSLQIWXFQIQO-XJKSGUPXSA-N	286.331	2.515	0	50	CFAA	
COc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	195334	VANPNAUNJWPKGO-UHFFFAOYSA-N	290.407	2.734	0	50	CFAA	
CCc1cc(=O)oc2cc(OCC(=O)OC(C)C)ccc12	443140	LLZWWTXADSVHPS-UHFFFAOYSA-N	290.315	2.686	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)COc1ccccc1	449620	ASZCJIQJAUDRCP-UHFFFAOYSA-N	284.315	2.663	0	50	CFAA	
S=C(NCc1ccc(Cl)cc1)NCc1ccccn1	609472	HDBAJGMVXKCIHH-UHFFFAOYSA-N	291.807	2.899	0	50	CFAA	
CSc1ccccc1NC(=S)NC[C@H]1CCCO1	611337	XARJJIIBQKSUQK-SNVBAGLBSA-N	282.434	2.874	0	50	CFAA	
CCC[C@H](C)NS(=O)(=O)c1ccc(OCC)cc1	611451	HJZSYFMTVKGISQ-NSHDSACASA-N	271.382	2.552	0	50	CFAA	
CC(C)C(=O)Nc1ccc(C(=O)NCc2ccco2)cc1	620430	OQIWUCFPVFMAAV-UHFFFAOYSA-N	286.331	2.804	0	50	CFAA	
C[C@H](Oc1ccccc1Cl)c1nnc(N)s1	808215	XBBIODILCOLBNU-LURJTMIESA-N	255.730	2.914	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)O[C@H]2c1ccc(O)cc1	1506467	FDFMLAMQSMNTNQ-AWEZNQCLSA-N	286.283	2.669	0	50	CFAA	
CC(=O)Nc1ncc(Cc2ccccc2F)s1	2875426	KITHXNPZEITZLV-UHFFFAOYSA-N	250.298	2.831	0	50	CFAA	
CCC(=O)Oc1ccc(C(=O)NCCc2ccccc2)cc1	4841889	JVKMDEHSZVKBGK-UHFFFAOYSA-N	297.354	2.975	0	50	CFAA	
Cc1cc(C)cc(NC(=O)N[C@H](C)[C@@H]2CCCO2)c1	6700068	ITIKCTHGVYUHHY-OCCSQVGLSA-N	262.353	2.992	0	50	CFAA	
O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)OCO2	6741226	RNQRXXWXSHDTGS-UHFFFAOYSA-N	288.278	2.876	0	50	CFAA	
CCCn1c(NC(=O)Cc2ccon2)nc2ccccc21	343688355	ZGUSLGZVJJWEGJ-UHFFFAOYSA-N	284.319	2.616	0	50	CFAA	
CSc1nnc(NC(=O)CCc2ccccc2)s1	9013874	QMTRJIWCSSFRSQ-UHFFFAOYSA-N	279.390	2.831	0	50	CFAA	aggregator
Cc1nc2c3c(C)c(C)n(CC(C)C)c3ncn2n1	9305403	MGUBFIJOXHAGCZ-UHFFFAOYSA-N	257.341	2.660	0	50	CFAA	
Cc1ncc(-c2nc3cnn(Cc4ccccc4)c3[nH]2)n1C	20854324	RZVJXMKRKNPLTI-UHFFFAOYSA-N	292.346	2.517	0	50	CFAA	
COc1ccc(OC)c(-c2nc(Cn3cccn3)c(C)o2)c1	67472767	DVSYWVXKESHCGI-UHFFFAOYSA-N	299.330	2.912	0	50	CFAA	
Cn1nc(C(=O)Nc2cccc(F)c2)cc1C(F)(F)F	21806807	CAEZIWYYHXKVRD-UHFFFAOYSA-N	287.216	2.830	0	50	CFAA	
Cc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1	65731497	VOBKFIMIIKWZAV-AWEZNQCLSA-N	276.380	2.876	0	50	CFAA	
CC[C@@H](NC(=O)Cc1ccncc1)c1cccs1	172685751	LPGBXJLLFLNIDH-GFCCVEGCSA-N	260.362	2.953	0	50	CFAA	
CCCc1cnc(C)nc1N(C)Cc1cc(C)on1	65507300	RAYYRRXTBMUFFE-UHFFFAOYSA-N	260.341	2.670	0	50	CFAA	
Nc1c(F)cc(Cl)cc1C(=O)NCCC(F)(F)F	252490155	KKQOSIUDPYYMJV-UHFFFAOYSA-N	284.640	2.744	0	50	CFAA	
CCCCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1C	252505300	KBKVLRKTYJNIAZ-ILXRZTDVSA-N	294.439	2.720	0	50	CFAA	
COc1ccc2c(Cl)nc(Cl)nc2c1OC	39206833	CRFHXALYMCGBCL-UHFFFAOYSA-N	259.092	2.954	0	50	CFAA	
COc1cc(F)c(CCC(=O)O)cc1Br	218953532	XHUCYRFBXUARDB-UHFFFAOYSA-N	277.089	2.614	0	50	CFAA	
CCc1occc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O	234195450	GZUZASJYFXLFID-YUELXQCFSA-N	291.391	2.998	0	50	CFAA	
Cc1csc2ncn([C@H](C)Cc3cccnc3)c(=O)c12	32580880	KNPDYYBQUPCGHO-LLVKDONJSA-N	285.372	2.965	0	50	CFAA	
CC(C)n1c(S)nnc1CNC(=O)C1=CCCCCC1	153967207	GSONLPZKANNQHS-UHFFFAOYSA-N	294.424	2.654	0	50	CFAA	
NC(=O)CCCC/C=C1\C(=O)O[C@H]1CCc1ccccc1	219810874	XWRBNJBEHUJLPT-MZLJFPOFSA-N	287.359	2.517	0	50	CFAA	in-vitro
C[C@@H](CNc1ccccc1)NC(=O)NCCCC1CC1	128865054	QFTOKSCRTSZMLG-ZDUSSCGKSA-N	275.396	2.976	0	50	CFAA	
Cc1ccc(COC[C@@H](O)CN2C[C@@H](C)C[C@@H](C)C2)cc1	35075005	CTVNKDWSXDCUMW-JZXOWHBKSA-N	291.435	2.850	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@@H]1CCCCN1	159186525	XCNQLMUMZSZSIO-ZDUSSCGKSA-N	284.762	2.580	0	50	CFAA	
COc1ccc([C@@H]2C[C@H](C)CN2C(=O)C(F)F)cc1	373325903	VYRCGPCEPKMKPE-CABZTGNLSA-N	269.291	2.870	0	50	CFAA	
C[C@H]1CCCCN1C1CN(CCc2ccccc2)C1	72156513	MUADVOQSKDXVBF-HNNXBMFYSA-N	258.409	2.788	0	50	CFAA	
C[C@@H]1CCCC[C@H]1OCC(=O)N[C@H](C)C(C)(C)CN(C)C	241776795	RSQLURIBEIQBKP-RBSFLKMASA-N	298.471	2.674	0	50	CFAA	
CCOC(=O)c1ccc(C(F)(F)F)c(Cl)n1	82046730	MZFYHQVXTYZCSY-UHFFFAOYSA-N	253.607	2.931	0	50	CFAA	
CCCc1ccccc1NC(=O)NCC1(C)COC1	96139310	YEUNHZLNQQCCRN-UHFFFAOYSA-N	262.353	2.797	0	50	CFAA	
Cc1cc(C)c2c(CC(=O)N[C@@H]3CCOC3)coc2c1C	426490255	SVEULQDHGXPBPI-CQSZACIVSA-N	287.359	2.806	0	50	CFAA	
O=C(Nc1ccc(Sc2ccncc2)cc1)[C@@H]1CCCN1	237991687	PHSDJRAPCSYTII-HNNXBMFYSA-N	299.399	2.923	0	50	CFAA	
Cc1noc([C@H]2CCC(=O)N(CCCc3ccccc3)C2)n1	91586378	ANFGJTRVNYRDEJ-HNNXBMFYSA-N	299.374	2.717	0	50	CFAA	
COCC1(CCNC(=O)[C@@H](C)c2cccnc2)CCC1	293938663	QODCRJFNSKBOKL-ZDUSSCGKSA-N	276.380	2.508	0	50	CFAA	
Cc1ncnc(N2CCC(C(F)(F)F)CC2)c1C	91645039	ODTFQJMZUDEQKV-UHFFFAOYSA-N	259.275	2.872	0	50	CFAA	
CCOc1cccc(-c2nc([C@@H]3CCOC3)no2)c1	96136137	YLWWUMWGAGLWHI-LLVKDONJSA-N	260.293	2.639	0	50	CFAA	
Cc1ncncc1C(=O)NCCCSC1CCCCC1	97696293	TZNHZAIIMBXIDR-UHFFFAOYSA-N	293.436	2.971	0	50	CFAA	
Cc1ccccc1CC(=O)N1CC(C)(C)[C@@H]1c1nccn1C	295794759	FOSRYULGOGAMHO-INIZCTEOSA-N	297.402	2.881	0	50	CFAA	
Cc1nccn1CCCN(Cc1cccc(O)c1)C1CC1	252495975	PDZZNCRXEYHORW-UHFFFAOYSA-N	285.391	2.952	0	50	CFAA	
COC1(OC)[C@@H]2[C@H]3[C@H]4c5ccccc5[C@@H]5[C@H]3[C@H]1[C@@H]1[C@H]5[C@@H]4[C@@H]21	254701146	IXJVHNRUAPNVNA-RDZGJIMISA-N	280.367	2.854	0	50	CFAA	
Brc1ccnc(OCc2cccnc2)c1	255189150	OAZXJQYNABBAAV-UHFFFAOYSA-N	265.110	2.818	0	50	CFAA	
O=C(O)[C@H](O)c1c(Cl)ccc(OC(F)F)c1Cl	263623523	IFPGJCAVIUHGJF-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
O=C(NC1CCCC1)c1ccn(-c2ccc(F)cc2F)n1	184627568	UKOWQQNVEUPYNV-UHFFFAOYSA-N	291.301	2.823	0	50	CFAA	
CCOc1cc(Cl)ccc1C(=O)N1C[C@@H]2C[C@H]2C1	628513456	AHLARHPCJGRAIC-UWVGGRQHSA-N	265.740	2.831	0	50	CFAA	
OCCCn1nc(-c2ccccc2)nc1C1CCCC1	584885055	PDDMGHFYYZOXMG-UHFFFAOYSA-N	271.364	2.985	0	50	CFAA	
C[C@@H](C1=CCCCC1)n1cnc2ncccc2c1=O	584898487	FJNMQOBRUAPWFE-NSHDSACASA-N	255.321	2.853	0	50	CFAA	
c1ccc(-c2ncc3c(n2)CN([C@H]2CCSC2)C3)cc1	584894003	SXMSPFBAMLXILW-AWEZNQCLSA-N	283.400	2.965	0	50	CFAA	
CC[C@H](C)Cc1nc(CCc2cccnc2)n(C)n1	584892097	HJVVTQAHSJSOJG-LBPRGKRZSA-N	258.369	2.584	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)CCc2cn[nH]c2)cc1C	830398732	WHTBXXLZUYNEPR-LBPRGKRZSA-N	287.363	2.537	0	50	CFAA	
CCN=c1ccc(-c2cc(CN(C)C)ccc2F)c[nH]1	629736885	LXCQFTXUAPBZTI-UHFFFAOYSA-N	273.355	2.803	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccncc1	1775996423	AZKVVRCXVORBGR-JTQLQIEISA-N	281.319	2.841	0	50	CFAA	
COC(=O)c1cc(OC)c(OCc2ccccc2)cc1N	38242314	CKHQUPXMMAOBTC-UHFFFAOYSA-N	287.315	2.643	0	50	CFAA	in-vitro
C[C@H]1CN(C(=O)c2ccc(Cl)cc2F)C[C@]1(O)C1CC1	1565505813	VYMCASFVJOBQOD-BJOHPYRUSA-N	297.757	2.712	0	50	CFAA	
Cc1cc(CN[C@@H](C(N)=O)c2ccc(Cl)cc2)c(C)o1	1474299130	REVHXEIICPGYCB-CQSZACIVSA-N	292.766	2.866	0	50	CFAA	
CCN(C(=O)c1cn(C)nc1C(C)(C)C)c1ccncc1	271170832	VCASEVQDPUGGMW-UHFFFAOYSA-N	286.379	2.779	0	50	CFAA	
CC(C)N(Cc1ccco1)C(=O)[C@H](CO)c1ccccc1	667452428	FXUMODQRCFDABX-MRXNPFEDSA-N	287.359	2.793	0	50	CFAA	
C[C@@H](O)CN(C(=O)Nc1cccnc1)C1CCCCC1	110031709	CQDUGXNXEYHYNB-GFCCVEGCSA-N	277.368	2.629	0	50	CFAA	
COc1ccc(CNC[C@H]2CCO[C@@H]2C(C)C)c(OC)c1	275358051	UZQYMFQVBQDYQB-RHSMWYFYSA-N	293.407	2.855	0	50	CFAA	
CC(C)(C)N1CCN(C(=O)c2cnccn2)c2ccccc21	190582816	YVZKJMFIDKCJBJ-UHFFFAOYSA-N	296.374	2.742	0	50	CFAA	
COCCC(=O)Nc1cc(Cl)c(Cl)cc1OC	190767142	IAHJSTVXKHMFEY-UHFFFAOYSA-N	278.135	2.977	0	50	CFAA	
CC1(C)C[C@H]1CNc1ncnc2c1ncn2C1CC1	566046279	FUJXPXGTKSZTBS-VIFPVBQESA-N	257.341	2.619	0	50	CFAA	
COC(=O)[C@H](C)Oc1ccc(/C=C/c2cncc(C)n2)cc1	195314651	VDABBBIBOMNDLR-LVDDQXARSA-N	298.342	2.896	0	50	CFAA	
Cc1ncsc1CN[C@H]1CCCN2CCCC[C@@H]12	655857301	RZHOLEWXNPIDNH-STQMWFEESA-N	265.426	2.558	0	50	CFAA	
CC[C@@H](NC(=O)N1CCC[C@@H](OC2CCC2)C1)C(F)F	656115771	CNAUKWYXYKWESE-VXGBXAGGSA-N	290.354	2.773	0	50	CFAA	
C[C@H](NC(=O)[C@]1(c2ccccc2)CC1(C)C)[C@@H](C)C(=O)O	659152417	HBJKZNYGCWTEJA-BWACUDIHSA-N	289.375	2.580	0	50	CFAA	
O=C(/C=C/c1ccccc1Cl)NC[C@@H]1CCCO1	228360	ZHBAVLAWNFUXAQ-GUOLPTJISA-N	265.740	2.648	0	50	CFAA	
O=C(O)Cc1cccc(-c2cc(O)c(F)c(F)c2)c1	1857710445	XVHYBBOWEYUCDL-UHFFFAOYSA-N	264.227	2.965	0	50	CFAA	
Cc1ncc(CN(CCO)CC[C@@H](C)c2ccccc2)[nH]1	1704309272	MGAWSBALBKOCBM-CQSZACIVSA-N	287.407	2.706	0	50	CFAA	
Nc1ccc(I)cc1Br	28278298	HHWOYRKNRZSNQE-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	in-vitro
CNCc1nnc(N[C@@H]2CCCC[C@H]2c2ccccc2)o1	1772711582	ZMSQTMDILSQJGX-UONOGXRCSA-N	286.379	2.927	0	50	CFAA	
O=C(c1cccc2cc[nH]c12)N1CCC[C@@H](C2(O)CC2)C1	1772810830	PFTYZVAHBAJCHN-CYBMUJFWSA-N	284.359	2.545	0	50	CFAA	
COc1ccccc1NC(=S)N1C[C@H](C)O[C@H](C)C1	13522587	PRTIRZVICMACOU-PHIMTYICSA-N	280.393	2.501	0	50	CFAA	
CSCCC(=O)N1CCO[C@@H](CCCC(C)C)C1	15065527	FWBADAMQJLVCDW-ZDUSSCGKSA-N	273.442	2.793	0	50	CFAA	
Fc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1	19781721	KOOYZZMVUJGKMS-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1Cc2ccccc2C1	155549853	HCJBJNVMOJLELU-LBPRGKRZSA-N	291.354	3.000	0	50	CFAA	
C[C@H]1CN(C(=O)/C=C/c2ccccc2Cl)C[C@H](C)O1	4524416	YZYVMHPZNSHYRX-BRQSLIGTSA-N	279.767	2.989	0	50	CFAA	
c1cn(C2(C3CC3)CC2)c(-c2ccc(-c3nn[nH]n3)cc2)n1	1857677380	YZWZYPMRKAHZNI-UHFFFAOYSA-N	292.346	2.629	0	50	CFAA	
Cc1nc(-c2ccc(OC[C@H]3CC4CCN3CC4)cc2)no1	1857691505	OAIMUHUFMVNLRV-OAHLLOKOSA-N	299.374	2.908	0	50	CFAA	
CCOc1c(Br)cc(C=O)cc1OC	147911	UYORHVZNGJVQCF-UHFFFAOYSA-N	259.099	2.669	0	50	CFAA	in-vitro
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccccc1	453800	SXDXYAUMBOSIFA-LRDDRELGSA-N	283.327	2.531	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)C[C@@H]1CCOc2ccccc21	117757940	BQELTCQWMUKAPX-LBPRGKRZSA-N	285.347	2.921	0	50	CFAA	
C/C1=C/CC[C@@]23O[C@H]2[C@@H](OC3=O)c2c(C)coc2C1	238809127	KBMSVODXFLAQNJ-KCQAQPDRSA-N	260.289	2.606	0	50	CFAA	biogenic
C[C@H]1CC[C@H](C(=O)O)N(C(=O)c2sccc2Cl)C1	1857530530	OKYAVYCGQPUVKF-IONNQARKSA-N	287.768	2.727	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)NC1(C(=O)O)CCCC1	37329812	ZTQKDVPHJRMSMT-UHFFFAOYSA-N	299.729	2.535	0	50	CFAA	
COCCNCc1ccc(NC(=O)OC(C)(C)C)cc1	309929925	YQEMASAGSKFWGW-UHFFFAOYSA-N	280.368	2.770	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)N(C)Cc1c[nH]nc1C	584898120	BQZPTMFQDNFQNJ-UHFFFAOYSA-N	293.754	2.652	0	50	CFAA	
CN1CC2(CCN([C@@H]3CCC(C)(C)C3)CC2)CC1=O	1258608444	KMORZOBGYSXUDG-CYBMUJFWSA-N	264.413	2.509	0	50	CFAA	
CC(=O)CCC[C@@H](C)C(=O)Nc1cccc2c1OCO2	2325806512	GPPTUFQFIHQFII-SNVBAGLBSA-N	277.320	2.749	0	50	CFAA	
COc1ccc(N2C(=O)CN(c3ccccc3)C2=S)cc1	47559	VXYZMILQGCRTDC-UHFFFAOYSA-N	298.367	2.833	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	245773	XZUZKXYWAFPZHW-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
O=C(c1ccco1)N1CCN(CCCc2ccccc2)CC1	317095	GGHWLRIOGLYBBG-UHFFFAOYSA-N	298.386	2.670	0	50	CFAA	
COc1ccc(C)cc1NC(=O)OC[C@@H]1CCCO1	401757	IIAISIDDVYMBNK-NSHDSACASA-N	265.309	2.731	0	50	CFAA	
O=C(NC(=S)N1CCc2ccccc21)C1CCCC1	1063022	MMENSCDPPZWARP-UHFFFAOYSA-N	274.389	2.640	0	50	CFAA	
O=Cc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1	1884638	UPTLIZVLJJLDOT-ZHACJKMWSA-N	288.324	2.879	0	50	CFAA	
CCCCNC(=O)C(=O)Nc1cccc(Cl)c1Cl	2206448	RZQIALFJJDRKIJ-UHFFFAOYSA-N	289.162	2.848	0	50	CFAA	
Cc1c(S(N)(=O)=O)sc2ccc(Cl)cc12	2558016	CGMQMZKLIJYAKX-UHFFFAOYSA-N	261.755	2.511	0	50	CFAA	
Cc1ccccc1CNC(=O)C(=O)Nc1cccc(C)c1C	2812064	HBKFPPHUABEXRT-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
Cc1ccccc1[C@]1(O)CCN(c2nc(C)c(C)c(C)n2)C1	2356159820	RMPNLGXPWIUOJE-SFHVURJKSA-N	297.402	2.808	0	50	CFAA	
CC(C)CNC(=O)COc1ccc(Br)cc1	4070096	PCJABQACNHMOFO-UHFFFAOYSA-N	286.169	2.600	0	50	CFAA	
CCCN1CCC(NCc2ccccc2OC)CC1	4989338	JUUQYHAQEQGVQS-UHFFFAOYSA-N	262.397	2.659	0	50	CFAA	
Cc1nc(N2CCCCC2)nc2c1C(=O)C[C@@H](C)C2	10156852	OPCQRQBBWIGCHO-JTQLQIEISA-N	259.353	2.540	0	50	CFAA	
CCNCc1ccc(OCC)c(Br)c1	10474743	ZQPCZNBEQXMZCH-UHFFFAOYSA-N	258.159	2.957	0	50	CFAA	
C[C@@H](c1ccccn1)N1CCN(C[C@H]2CCSC2)CC1	225625375	RUZBAPVPOBSOHI-LSDHHAIUSA-N	291.464	2.513	0	50	CFAA	
COc1ccc(OC)c([C@@H](C)NC(=O)c2ccncc2)c1	9364826	UWFGDJLGGLAEMS-LLVKDONJSA-N	286.331	2.590	0	50	CFAA	
CCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)CC1	59045318	OQQBVXIIESRTAD-UHFFFAOYSA-N	269.341	2.507	0	50	CFAA	
CC[C@H](C)[C@@H]1NC(=O)N([C@@H]2C[C@H]2c2ccccc2C)C1=O	348375157	PBRYFIVPIYACCT-HPEDKQMDSA-N	286.375	2.817	0	50	CFAA	
Cc1nc(C)c(CC(=O)N(C)[C@H](C)c2ccccn2)s1	67879425	JBMAPMNKOSQUON-LLVKDONJSA-N	289.404	2.917	0	50	CFAA	
c1ccc(CN2CC[C@H]3CN(Cc4cscn4)C[C@H]32)cc1	425344741	CQTDNDCMBKNQDS-DOTOQJQBSA-N	299.443	2.849	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2CC[C@@H]2C(C)C)cc(O)n1	332043794	YOIDQMBVKPCURD-CQSZACIVSA-N	276.380	2.856	0	50	CFAA	
c1ccc(CCN2CNc3nc4ccccc4n3C2)cc1	537032	KRADWUCQENFUND-UHFFFAOYSA-N	278.359	2.922	0	50	CFAA	
CCN(CC)[C@H](CNCC1CCN(C)CC1)c1ccco1	32592838	HUKCKZLKRYNABC-MRXNPFEDSA-N	293.455	2.594	0	50	CFAA	
CC(=O)c1cc(CN(C)Cc2cc(C)no2)cs1	216148359	IDDFMOXSQVPHJB-UHFFFAOYSA-N	264.350	2.879	0	50	CFAA	
CN(CC(=O)NCCC1=CCCCC1)Cc1cccnc1	120396647	UJHFSBQJXNCFFQ-UHFFFAOYSA-N	287.407	2.520	0	50	CFAA	
O=C(c1cnn2ccccc12)N1CC(c2ccccc2F)C1	361224987	MFJLTKMAWKDDFH-UHFFFAOYSA-N	295.317	2.713	0	50	CFAA	
Cc1cc(N(C)Cc2nccs2)n2nc(C)c(C)c2n1	72430317	HGKFNMDKBZJOPA-UHFFFAOYSA-N	287.392	2.747	0	50	CFAA	
O=C(C1CC1)N1CCC(c2nc3cccc(F)c3[nH]2)CC1	363555275	NXQDWQZACTVLGC-UHFFFAOYSA-N	287.338	2.818	0	50	CFAA	
CC1(C)Cc2ccsc2CN1C(=O)C1=CCOCC1	334760949	ASENJZOVLZTFMJ-UHFFFAOYSA-N	277.389	2.758	0	50	CFAA	
COCC1(C(=O)Nc2ncc(C(F)(F)F)s2)CCC1	284588870	GSXKWBSTFKIRFR-UHFFFAOYSA-N	294.298	2.917	0	50	CFAA	
COc1ccc(OC(F)F)c(CN[C@@H](C)c2ncc[nH]2)c1	286176536	QRGHXCZGBNFCDB-VIFPVBQESA-N	297.305	2.871	0	50	CFAA	
COCCOCc1cc(Br)ccc1F	138070968	BQDWCKDKEQOOQT-UHFFFAOYSA-N	263.106	2.751	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1nc(-c2ccco2)no1	46407230	VIWCTNRHMPXDPD-UHFFFAOYSA-N	288.307	2.566	0	50	CFAA	
Cc1noc(C)c1C(=O)N1CC2(CCC2)[C@@H]1C(C)C	292317588	JYZJJZPGVBLZFW-ZDUSSCGKSA-N	262.353	2.942	0	50	CFAA	
COc1ccc2nc(I)sc2c1	95935200	XDRSTSSPRCOKQE-UHFFFAOYSA-N	291.113	2.910	0	50	CFAA	
CCCCNC[C@@H]1COc2c(C)cc(C)cc2C1=O	96026803	TVNYZCYJKGKFEQ-CYBMUJFWSA-N	261.365	2.884	0	50	CFAA	
COc1cnc(Br)cc1Br	238390346	PVOQZXGAMBTSQQ-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	
O=C(N1CCC[C@@H](CO)CC1)C1(Cc2ccccc2)CC1	294612436	QRGCVEXPMDVTDC-MRXNPFEDSA-N	287.403	2.630	0	50	CFAA	
CC(C)NC(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1	95392489	KZHAXHABDOIWKH-CQSZACIVSA-N	290.363	2.682	0	50	CFAA	
CC(C)(C)OC(=O)c1ccc(C(=O)OC(C)(C)C)nc1	95495971	AYIYUIXJNHFKNJ-UHFFFAOYSA-N	279.336	2.992	0	50	CFAA	
COC(=O)[C@]12c3ccccc3[C@@H]3c4ccccc4[C@@H]1[C@H]32	247856104	UEWLGIRFRBRYDT-UIBIWLFHSA-N	262.308	2.970	0	50	CFAA	
CC(C)c1nnsc1CN(C)[C@H](C)Cc1cnccn1	244873173	WLFOMWXUXISCIW-LLVKDONJSA-N	291.424	2.515	0	50	CFAA	
CC(C)c1nnsc1CN(C)CCC1(O)CCCC1	244734597	NINDPLDPGKQIMI-UHFFFAOYSA-N	283.441	2.789	0	50	CFAA	
C(=C/c1nnc([C@H]2CCOC2)o1)\c1ccc2c(c1)CCO2	299742657	ICZHSEIBQCKUQD-OHVSUOQFSA-N	284.315	2.679	0	50	CFAA	
Oc1c(F)cc(Br)cc1OC(F)F	263624517	RGHDJULYPODJTG-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
CCCc1nc(CNC(=O)[C@H]2CCCCCN2C)cs1	534673814	CIKSPSMLDALQBP-CYBMUJFWSA-N	295.452	2.586	0	50	CFAA	
COc1ccc2c(c1)c1c(n2CC(=O)O)CCCC1	390822198	ROJPTLYTGHUIHO-UHFFFAOYSA-N	259.305	2.613	0	50	CFAA	
Cc1cc(CC(=O)Nc2cc(Cl)ccc2N(C)C)on1	583325965	GKHRFEHDQYBPRR-UHFFFAOYSA-N	293.754	2.884	0	50	CFAA	
C[C@H](COc1ccccc1)NCCc1nc(C2CC2)no1	670469341	FQRMTHYDCIHCTL-GFCCVEGCSA-N	287.363	2.547	0	50	CFAA	
Cc1nnsc1[C@@H](C)Nc1cn(C)nc1C(C)C	1875285789	ZFBVLFBXTAXNBX-MRVPVSSYSA-N	265.386	2.877	0	50	CFAA	
C=CC(=O)NCc1ccc(OC2CCCCC2)nc1	1338390214	UCUAFJMJTDCFDH-UHFFFAOYSA-N	260.337	2.595	0	50	CFAA	
COC(=O)c1cc2[nH]ccc2cc1Br	49582203	IIOVQDYEEGSQRC-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
C[C@@H](c1cnccn1)S(=O)(=O)Cc1ccc(Cl)cc1	170082174	QRYQFIGSDOHDFP-JTQLQIEISA-N	296.779	2.806	0	50	CFAA	
CC(C)Nc1cccc(C(=O)NC[C@H]2CCCOC2)c1	170625153	BZAVHBXDTDEKNV-CYBMUJFWSA-N	276.380	2.663	0	50	CFAA	
Cc1ccc(F)cc1COc1c(CO)cc(F)cc1CO	170602999	OCDOSPGQSHZQJZ-UHFFFAOYSA-N	294.297	2.837	0	50	CFAA	
O=C1CN(C2CCC2)C(=O)N1c1cccc(Cl)c1	170613737	YSFULHNTLSSBCI-UHFFFAOYSA-N	264.712	2.661	0	50	CFAA	
Cc1[nH]ncc1C(=O)N1CCC(COc2ccccc2)CC1	171565024	DACVWJDMMJWGJA-UHFFFAOYSA-N	299.374	2.649	0	50	CFAA	
COc1cc(C)nc(N2CCC(Cc3cccnc3)CC2)n1	678407597	HLFHGXCJBMNHJF-UHFFFAOYSA-N	298.390	2.648	0	50	CFAA	
Cc1cccc([C@H]2CCCN2c2ncnc3onc(C)c23)n1	192494305	VHTKWBPPINMHBL-CYBMUJFWSA-N	295.346	2.971	0	50	CFAA	
CC(C)(C)c1cc(CN2CCOC[C@@H]2C2CCC2)no1	564929803	HGKSVXDACCZBOD-CQSZACIVSA-N	278.396	2.973	0	50	CFAA	
COc1cnc(C(=O)N2CC3(CCCC3)[C@@H]2C(C)C)nc1	574615850	AGFSXVYMQZOBSL-ZDUSSCGKSA-N	289.379	2.526	0	50	CFAA	
COC(=O)c1ccc(OCc2ccccc2)cc1O	1655443	PHYPTZODBQEMJU-UHFFFAOYSA-N	258.273	2.758	0	50	CFAA	in-vitro
CC(C)(C)c1ncc(NC(=O)NC2(CF)CCC2)cn1	569219969	BZXCZDZQDDVPPM-UHFFFAOYSA-N	280.347	2.788	0	50	CFAA	
Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)O)c2o1	1848442645	DFVATRFGBLLBLB-UHFFFAOYSA-N	284.267	2.989	0	50	CFAA	
CC(C)c1ccc([C@@H](C)Nc2nnc(CN)o2)cc1	1772711929	LRGFIMAGZUKVRX-SNVBAGLBSA-N	260.341	2.825	0	50	CFAA	
COc1ccc(CN[C@@H]2C[C@H]3CC[C@H]2C3)c(OC)c1	250368196	AUPUHJGDQMZYNZ-SLEUVZQESA-N	261.365	2.982	0	50	CFAA	
CC(=O)O[C@H](C(=O)NCCc1ccccc1)c1ccccc1	5495595	NVBOEGNMVKLHOS-KRWDZBQOSA-N	297.354	2.650	0	50	CFAA	
CCCCc1nc2cc(C(=O)N3CCOCC3)ccc2o1	11712949	AYMVTHQYWDMHED-UHFFFAOYSA-N	288.347	2.643	0	50	CFAA	
COc1ccccc1OCCNC(=O)c1ccccc1	15381207	QRHQEMPTOSMWFE-UHFFFAOYSA-N	271.316	2.504	0	50	CFAA	in-vitro
O=C(O)CCCC(=O)c1ccc(Br)s1	15442258	KTXHOVYQNKWDPM-UHFFFAOYSA-N	277.139	2.948	0	50	CFAA	
CC(C)c1ccc(NC(=O)CSc2ncn[nH]2)cc1	18227934	XJWQCKAQVVUQSS-UHFFFAOYSA-N	276.365	2.659	0	50	CFAA	
Cc1n[nH]c(N)c1-c1ccc(Br)cc1	8701292	XBGQAVPNQRLZOV-UHFFFAOYSA-N	252.115	2.730	0	50	CFAA	in-vitro
Cc1ccc2nc(NC(=O)[C@H]3CCCO3)sc2c1	368909	CWIXEQQMHAVSJF-SNVBAGLBSA-N	262.334	2.722	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O	2504643	MSZQAQJBXGTSHP-LLVKDONJSA-N	271.357	2.935	0	50	CFAA	in-vitro
C[C@H](N[C@@H]1CC(C)(C)CCc2ccccc21)c1nnnn1C	253429982	VGDUDXCXUMJDQE-SWLSCSKDSA-N	299.422	2.965	0	50	CFAA	
CC[C@H](C(=O)Nc1nnc2n1CCCC2)c1ccccc1	162457169	AWJIJWSZWOUVLK-ZDUSSCGKSA-N	284.363	2.747	0	50	CFAA	
Cn1cc2c(NC[C@H]3CCCc4ccccc43)ncnc2n1	163006628	BXHVXZCCXGULGR-CYBMUJFWSA-N	293.374	2.895	0	50	CFAA	
COC[C@@H](O)Cn1c2ccccc2c2ccccc21	2287287	GCJTYDMHVPSJNC-LBPRGKRZSA-N	255.317	2.802	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc(F)c(Cl)cc2Cl)CCN1	155005982	OQUBBZDNNUBMIQ-SSDOTTSWSA-N	291.153	2.566	0	50	CFAA	
O=C(CCc1cn[nH]c1)N1CCC2(CCCCCC2)C1	584904096	FLJOPPUBDZYWQQ-UHFFFAOYSA-N	275.396	2.915	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@](O)(c2ccccc2)C1	113639755	SUVXRTSOZHJSGE-OAHLLOKOSA-N	263.337	2.515	0	50	CFAA	
O=C(CSc1ccccn1)Nc1ccc(F)cc1	31551	RSJMDRFAHXJAJS-UHFFFAOYSA-N	262.309	2.952	0	50	CFAA	
O=C(CNC(=O)OCc1ccccc1)Nc1ccccc1	221675	OPAVWMDKVMBVRI-UHFFFAOYSA-N	284.315	2.552	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)Nc1nccs1	380689	PMVJQGMENOPHGS-UHFFFAOYSA-N	252.726	2.978	0	50	CFAA	
COc1ccc(NC(=O)c2ccc(C)o2)cc1OC	1054087	JNEASIDCOFFOIN-UHFFFAOYSA-N	261.277	2.858	0	50	CFAA	
CCOc1cc(Br)c(C(=O)O)cc1OC	2888666	PHUWTBULJBBFQK-UHFFFAOYSA-N	275.098	2.555	0	50	CFAA	
CC(C)c1csc(CN2CCC[C@@]23CCCNC3=O)n1	2356144359	TYVNGJKDDRQPDX-OAHLLOKOSA-N	293.436	2.511	0	50	CFAA	
CCOC(=O)CC(=O)c1ccccc1C(F)(F)F	2575918	KMPAHDWULITWIH-UHFFFAOYSA-N	260.211	2.841	0	50	CFAA	
CCC[C@H](C)NC(=O)c1ccc(NC(=O)CC)cc1	4740616	ZHXSIZAQGIDKNH-NSHDSACASA-N	262.353	2.954	0	50	CFAA	
CC(C)Sc1cnn(C)c(=O)c1SC(C)C	6667449	KUZSUNILHVJNDP-UHFFFAOYSA-N	258.412	2.781	0	50	CFAA	
COC(=O)c1cccc(NC(=O)Cc2ccc(C)cc2)c1	6726853	JHDVTNREWDFMPC-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
Cc1cccc(-c2noc(C(=O)NCc3ccccc3)n2)c1	6743120	JWXZNLQNLPYNQS-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
CC[C@@H](C)CN1CCC(n2cc(C3CC3)nn2)CC1	55284954	AAAYBSZSZUBXCF-GFCCVEGCSA-N	262.401	2.839	0	50	CFAA	
C[C@H](NCc1nccn1Cc1ccccc1)c1ncc[nH]1	225633811	HRFIBOKASJLLBZ-ZDUSSCGKSA-N	281.363	2.505	0	50	CFAA	
CC[C@@H](Oc1ccccc1F)C(=O)NC(C)(C)C	8480187	KAASDJWZQHQQHE-LLVKDONJSA-N	253.317	2.898	0	50	CFAA	
CC(=O)c1cnc2nc(-c3ccccc3Cl)nn2c1C	9489168	VXBBVWXBXSCSCR-UHFFFAOYSA-N	286.722	2.956	0	50	CFAA	
COCCOc1ccc([C@H](C)N[C@H]2CCCC[C@H]2O)cc1	247955549	FMLLJHKXHLTSJM-RRQGHBQHSA-N	293.407	2.666	0	50	CFAA	
O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccc(Cl)cc1	229384753	CALRLWLDOVBDSC-KGLIPLIRSA-N	278.783	2.697	0	50	CFAA	
c1ccc(Cn2nccc2NC2CCOCC2)cc1	20233836	DKIHHXAGXVRMGV-UHFFFAOYSA-N	257.337	2.522	0	50	CFAA	
COC1([C@H](C)NC(=O)c2cc(C(C)=O)cs2)CCC1	332008782	RAVWHASOBCXBMN-JTQLQIEISA-N	281.377	2.638	0	50	CFAA	
Cc1cc(Cl)ccc1N1C(=O)[C@H](C2CC2)N=C1O	328594775	BKCMNNFOXRRSQO-NSHDSACASA-N	264.712	2.688	0	50	CFAA	
COC(=O)c1ccc2c(Cl)nc(Cl)nc2c1	32915193	MDGPWZDKZBYRNL-UHFFFAOYSA-N	257.076	2.723	0	50	CFAA	
Cc1ccn2c(NCc3cccc4cn[nH]c34)nnc2c1	125983741	GGLBWNRMZFTEJG-UHFFFAOYSA-N	278.319	2.526	0	50	CFAA	
CCc1cc(NCc2ccon2)n2nc(C)c(C)c2n1	72479685	MELWZAMNGQQCCB-UHFFFAOYSA-N	271.324	2.509	0	50	CFAA	
OC[C@H]1Cc2ccccc2N(Cc2cccc3nccn23)C1	367806016	YGOWIZYHWGFVLG-AWEZNQCLSA-N	293.370	2.506	0	50	CFAA	
C[C@H]1OCC[C@@]1(C)NC(=O)Nc1cccc(C2CC2)n1	333659464	LWYXGLLKNBMGAV-MEBBXXQBSA-N	275.352	2.648	0	50	CFAA	
C[C@@H](N)[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1	156322797	RQTMUHSBHRTIBI-JWEWWIMNSA-N	292.810	2.939	0	50	CFAA	
CC(C)n1cc(C(=O)N2CCC(C(F)(F)F)CC2)cn1	77470062	XBSHHRMEWJGRML-UHFFFAOYSA-N	289.301	2.879	0	50	CFAA	
O=C(O)c1coc(C(=O)Nc2cnc3c(c2)CCCC3)c1	262871098	WOZLZIFNTMBPNX-UHFFFAOYSA-N	286.287	2.504	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)C[C@@H]1CCCc2ccccc21	238067711	JMPOYQAHIQWMTL-ZFWWWQNUSA-N	287.359	2.572	0	50	CFAA	
Cc1nc(CC(=O)N2C[C@H](C)CC[C@H]2c2ccccc2)n[nH]1	614730258	UWFHQFUBCHFGCV-DOMZBBRYSA-N	298.390	2.655	0	50	CFAA	
CC(C)c1cc(CN(C)C(=O)CCc2cccn2C)on1	426371897	ANAQEQPEUGKBMK-UHFFFAOYSA-N	289.379	2.728	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(O)c(C)c1)c1cccnc1	222315917	NFTPWEYTWFKZJH-CQSZACIVSA-N	270.332	2.977	0	50	CFAA	
NC[C@H]1CCCCN1C(=O)c1ccc(-c2ccncc2)cc1	426578578	KPMBSVUWSZDIPG-QGZVFWFLSA-N	295.386	2.702	0	50	CFAA	
CCCc1cc(C(=O)N[C@H](c2ncccc2C)C2CC2)[nH]n1	97474892	XTFAYJASINMXNQ-INIZCTEOSA-N	298.390	2.947	0	50	CFAA	
CNC(=O)c1cccc(C[C@@H]2CCOc3ccccc3C2)n1	95526973	NLFXUZOZJXWOLX-CYBMUJFWSA-N	296.370	2.625	0	50	CFAA	
COCCc1noc(-c2oc3cc(OC)ccc3c2C)n1	96150733	LVVQODGLYWAACK-UHFFFAOYSA-N	288.303	2.989	0	50	CFAA	
O=C1CCCCCN1Cc1cncn1Cc1ccccc1	95505833	JZMKUUCSHIIMRX-UHFFFAOYSA-N	283.375	2.834	0	50	CFAA	
Clc1ncc(I)c2ccncc12	95708217	YIJURXYCTRQJAG-UHFFFAOYSA-N	290.491	2.888	0	50	CFAA	
Cc1ccc(CN(C)C(=O)[C@H]2NCCc3ccccc32)cc1	237079787	FMQBGABEHZPRKY-SFHVURJKSA-N	294.398	2.840	0	50	CFAA	
CN(C)c1ccccc1-c1nc(N2CCCCC2)n(C)n1	96166975	AZDIIGVAMRCPIY-UHFFFAOYSA-N	285.395	2.538	0	50	CFAA	
COC(=O)c1nc(Cl)c(C)cc1Br	238349531	HERFOVHRCJRVNZ-UHFFFAOYSA-N	264.506	2.593	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(C(=O)c2cccn2C)C1	91951369	VDJOSGZUMBFLHU-QGZVFWFLSA-N	290.407	2.596	0	50	CFAA	
Cc1nc[nH]c1C(=O)N1CCC[C@@H]1c1ccccc1	97272530	NNENBQPLNJSZTM-CYBMUJFWSA-N	255.321	2.695	0	50	CFAA	
COC[C@H]1CCCN1CCCOc1ccc(OC)cc1	244874679	XFNAITNWDOFGJB-CQSZACIVSA-N	279.380	2.575	0	50	CFAA	
CCOC(=O)c1cc2cnc(Br)cc2[nH]1	250471885	LKJTTZONGOVOKB-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
CCCNC(=O)c1ccc(-c2ccnn2CC)s1	534590795	FFMBEFSFUGQWSU-UHFFFAOYSA-N	263.366	2.771	0	50	CFAA	
CCn1ncnc1CNC[C@@]1(c2ccccc2)CC1(C)C	639340956	RWPBCHXSABWTQB-QGZVFWFLSA-N	284.407	2.756	0	50	CFAA	
CCCCNC(=O)NCCc1ncc(-c2ccccc2)[nH]1	952991831	SSMTVQKCVJUEIL-UHFFFAOYSA-N	286.379	2.719	0	50	CFAA	
O=C([C@@H]1CCc2[nH]ncc2C1)N1CCC[C@H]1c1ccccc1	270127179	LRANKLCHLJOGQB-PBHICJAKSA-N	295.386	2.878	0	50	CFAA	
O=C(O)CCN(Cc1cc2c(F)cccc2[nH]1)C1CC1	1875270642	ZMOLKJOUAPJBFD-UHFFFAOYSA-N	276.311	2.746	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]2CC[C@H]21)c1cc(O)nc(-c2ccccc2)c1	1875355840	BWDSZBJELYTLNV-JGGQBBKZSA-N	294.354	2.983	0	50	CFAA	
c1cc(CNCc2ccc3nsnc3c2)c2nonc2c1	952971718	IGOUTXNCZHFONW-UHFFFAOYSA-N	297.343	2.517	0	50	CFAA	
CC(C)(C)OC(=O)NCc1cc(Br)ccn1	95642432	DIMMBUVDRRUSNY-UHFFFAOYSA-N	287.157	2.869	0	50	CFAA	in-vitro
C[C@H](O)C1CCN(Cc2cnc(O)c3ccccc23)CC1	1364474040	HLSIJLWJXPBRCE-LBPRGKRZSA-N	286.375	2.533	0	50	CFAA	
Cc1cccc(C(=O)NCc2cc(O)nc(C3CC3)n2)c1C	1364781041	JPSAQEOYXDVGOB-UHFFFAOYSA-N	297.358	2.606	0	50	CFAA	
c1cncc([C@H]2CCN(Cc3ccc4c(c3)OCCO4)C2)c1	578067371	KHDWGKHNPURHDU-INIZCTEOSA-N	296.370	2.842	0	50	CFAA	
Cc1cc(C(=O)N(Cc2ccccn2)C(C)(C)C)on1	170089313	RERSPWAMRPOMFZ-UHFFFAOYSA-N	273.336	2.819	0	50	CFAA	
COc1nccc(NC(=O)N2C[C@@H](C)[C@@H]2c2ccccc2)n1	278621077	NIHVOKAKGVRMKR-BXUZGUMPSA-N	298.346	2.710	0	50	CFAA	
c1ccc2c(c1)C[C@@H](c1nc(CCn3cccn3)no1)S2	170595963	XOOCEDHJNMTERT-ZDUSSCGKSA-N	298.371	2.898	0	50	CFAA	
CCOC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	170623062	MKVFTZKZXJOIOH-UHFFFAOYSA-N	286.209	2.932	0	50	CFAA	
CC[C@@H](O)CN1CCC(c2cccc(OC)c2)CC1	171648333	PBACRTCDPDSUEQ-OAHLLOKOSA-N	263.381	2.646	0	50	CFAA	
O[C@@H]1CCC[C@H]1n1nc(C(F)(F)F)cc1C1CC1	634633203	NNYLNKOKKWZPPN-PSASIEDQSA-N	260.259	2.865	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)CC(F)(F)F	188692741	WORQOXQGRDJKLV-SCZZXKLOSA-N	267.291	2.506	0	50	CFAA	
Cc1cccc(CCNC(=O)C2(C(F)F)CCCC2)n1	585083908	ZDAAKGCYNDTGIB-UHFFFAOYSA-N	282.334	2.874	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)[C@@]23CCCN(CC2)C3)C1	585132375	VHQQHFJVYRZYLF-HOCLYGCPSA-N	296.480	2.607	0	50	CFAA	
Cc1cc(NC(=O)Nc2cnc(-c3ccccc3)nc2)[nH]n1	192230094	CPDWTZUUSRXFNA-UHFFFAOYSA-N	294.318	2.819	0	50	CFAA	
Cc1nn(C(C)C)cc1C(=O)Nc1cccc2c1OCO2	563361990	WNCABAXNPHPDIC-UHFFFAOYSA-N	287.319	2.753	0	50	CFAA	
Cc1ccc(CN(CCCO)CC[C@@H]2CCOC2)cc1	1506408297	WXFVQJZHPDWKTD-QGZVFWFLSA-N	277.408	2.606	0	50	CFAA	
CCCn1nc(C)cc1NC(=O)CCc1scnc1C	1529172062	GPQSWOJZNZNSLI-UHFFFAOYSA-N	292.408	2.938	0	50	CFAA	
Cc1noc(C)c1CN1c2ccccc2C[C@]1(C)CO	1615552317	VAYGFVMKZNNXME-MRXNPFEDSA-N	272.348	2.605	0	50	CFAA	
COC(CN(C(=O)c1ccc(C)c(Cl)c1)C1CC1)OC	1616037314	HRVRLDNTMYONKH-UHFFFAOYSA-N	297.782	2.872	0	50	CFAA	
CC(C)[C@H]1CCCN(C(=O)CCn2cccn2)CC1	225389713	JXSFTTDIUNIEFH-AWEZNQCLSA-N	263.385	2.558	0	50	CFAA	
O=c1oc(-c2cccs2)nn1Cc1ccc(Cl)cn1	135460696	JPMIBLCHEDVSTF-UHFFFAOYSA-N	293.735	2.662	0	50	CFAA	
Cc1cnc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)cn1	1772804852	GAJBSVDZQLRLOO-GFCCVEGCSA-N	292.342	2.961	0	50	CFAA	
CC(C)c1cc(N(C)C[C@@H](C)C(=O)O)nc(C(C)C)n1	263569194	ZCSHAFXKRDVUTB-LLVKDONJSA-N	279.384	2.880	0	50	CFAA	
COc1ccccc1C(=O)NCc1ccccc1F	13327440	ZDMNQJFPUFRFBU-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	
CC[C@@]1(CCC(=O)N[C@H](C)c2cccs2)CCC(=O)N1	14966366	FPBYVPXQLHPOAA-IAQYHMDHSA-N	294.420	2.764	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@H](C)C(=O)OC(C)C)cc1F	162650776	FAOHNGBLRNDNAS-LLVKDONJSA-N	281.327	2.546	0	50	CFAA	
Cc1nn(C)cc1-n1ccnc1C1CCN(C(C)C)CC1	1857690155	CHDJEUDSECFBHH-UHFFFAOYSA-N	287.411	2.502	0	50	CFAA	
CCN(C(=O)Cc1cnn(C)c1)c1ccc(Cl)cc1F	252482474	DGLNKOFABOMATM-UHFFFAOYSA-N	295.745	2.808	0	50	CFAA	
OCCN(c1cnc2cc(F)c(F)cc2n1)C1CCCC1	253419496	OCRPBTVEPXKJKI-UHFFFAOYSA-N	293.317	2.649	0	50	CFAA	
CCCc1ncc(-c2ccc([C@@H]3CNC(=O)C3)cc2)[nH]1	1875245058	ICVUWSJBOPPECR-ZDUSSCGKSA-N	269.348	2.633	0	50	CFAA	
Cc1cc(-c2cccnc2N(C)C)nc(N2CCCCC2)n1	1875245707	NEBRXULPZNQLQT-UHFFFAOYSA-N	297.406	2.903	0	50	CFAA	
Cc1nc(-c2ccc([C@@H]3CNC(=O)C3)cc2)ccc1F	1875243081	OZEHSOFTSXZFBE-ZDUSSCGKSA-N	270.307	2.800	0	50	CFAA	
CCn1nncc1CN1C[C@@H](C)Oc2c(Cl)cccc21	418007283	GBGQSWHRLXFWFI-SNVBAGLBSA-N	292.770	2.739	0	50	CFAA	
CCOCCn1c(C2CCNCC2)nc2ccccc21	34160220	YBJXRWANRTYCJE-UHFFFAOYSA-N	273.380	2.540	0	50	CFAA	in-vitro
CC(C)c1nsc(CN2[C@H]3CC[C@H]2c2c[nH]nc2C3)n1	931291749	ADEZVQKXEXMHKG-CABZTGNLSA-N	289.408	2.646	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CC=CCO2)c2cccnc12	2325767380	KISSMGRDLHBOGZ-CQSZACIVSA-N	268.316	2.827	0	50	CFAA	
O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O	1727088	JPGWTZORMBTNMF-UHFFFAOYSA-N	272.087	2.964	0	50	CFAA	biogenic,in-vitro
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NCc1ccc(Cl)cc1	51529	DGIODHUQSYKFKR-STQMWFEESA-N	293.750	2.623	0	50	CFAA	
COc1ccc(O[C@@H](C)C(=O)NCCc2ccccc2)cc1	119686	CZHWVBUATMVAKS-AWEZNQCLSA-N	299.370	2.821	0	50	CFAA	
C[C@H]1CCc2c(sc3c2C(=N)N2CCCN=C2N3)C1	1857795654	FOXCHKRBMHGRKI-QMMMGPOBSA-N	274.393	2.685	0	50	CFAA	
CC(C)CCOc1ccc([C@H](N)CC(=O)O)cc1	266113	DYOKEQAYQSYQPB-CYBMUJFWSA-N	251.326	2.586	0	50	CFAA	
CCOC(=O)c1c(NC(C)=O)sc2c1C1CCN2CC1	350828	WFDYVEFKQOEFJU-UHFFFAOYSA-N	294.376	2.581	0	50	CFAA	
CCOc1ccc(NC(=O)c2ccc3c(c2)nnn3C)cc1	618812	YOUDFCZRMLNHHF-UHFFFAOYSA-N	296.330	2.619	0	50	CFAA	
O=C(Nc1ccon1)c1ccccc1Br	1053990	FTLCKLNWOLSYLR-UHFFFAOYSA-N	267.082	2.689	0	50	CFAA	
CC1=C[C@@H](C)C(=O)N(C[C@H](C)N2CCCC2)C(C)=C1	1721919	SJFGMTIVTZSZIV-HIFRSBDPSA-N	262.397	2.799	0	50	CFAA	
Cc1cc(=N)[nH]cc1-c1cc(F)c2[nH]c(=N)sc2c1	2356148882	YKGPPZZHBAYACE-UHFFFAOYSA-N	274.324	2.631	0	50	CFAA	
CCn1ncc(CN(C)c2c(C)c(C)nc3ccnn23)c1C	2356155343	CUENAKNSMXAJNH-UHFFFAOYSA-N	298.394	2.507	0	50	CFAA	
CN(C)CCCOc1ccccc1Br	2823408	QVYOZYDEZRIFFV-UHFFFAOYSA-N	258.159	2.780	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H](CC(=O)O)[C@@H]2CCCO2)c1	2891904	UXOGNZWPOHTBFS-OCCSQVGLSA-N	291.347	2.512	0	50	CFAA	
O=C(O)C1=C(C(=O)O)C2c3ccccc3C1c1ccccc12	4429313	AMYJGIMSOTUULB-UHFFFAOYSA-N	292.290	2.743	0	50	CFAA	
O=C(c1ccccc1)N1CCN(c2ccccc2)CC1	6015686	PIGJYCFPOKYNLL-UHFFFAOYSA-N	266.344	2.649	0	50	CFAA	
O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2	7345787	HKZSDTTUCSKUEV-UHFFFAOYSA-N	287.290	2.527	0	50	CFAA	
O=c1cc(O)c2ccccc2n1Cc1ccccc1	100164572	ZBYILUVKUROMNA-UHFFFAOYSA-N	251.285	2.755	0	50	CFAA	
CCc1nn(-c2ccccc2)c(NC(=O)c2ncc[nH]2)c1C	55271155	KTKPVKPUCWHXGE-UHFFFAOYSA-N	295.346	2.719	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1	9252671	RZAOSPJINUZLJX-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cccnc2C)c1	55182439	VWAUYMPTFXSFEU-CYBMUJFWSA-N	283.375	2.797	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1csc(C)n1	248035817	NFJSSGZFRBMIKB-UONOGXRCSA-N	293.436	2.540	0	50	CFAA	
Oc1ccc(Br)c2cnc(Cl)nc12	116729854	GUUDNCDOVCBQFA-UHFFFAOYSA-N	259.490	2.751	0	50	CFAA	
Cc1cnccc1-n1nc(C(C)C)nc1[C@H]1CCCO1	65395190	KJCMRGCMXULAKT-CYBMUJFWSA-N	272.352	2.946	0	50	CFAA	
COCc1ccc(NC(=O)N(C)Cc2cc(C)on2)cc1	252488159	ILYOIOMVQDDPAX-UHFFFAOYSA-N	289.335	2.793	0	50	CFAA	
c1ccc(CCc2cn(Cc3ccncc3)nn2)cc1	67820657	FFMORMGMCRIXLI-UHFFFAOYSA-N	264.332	2.507	0	50	CFAA	
COC(=O)c1cc(-c2ccc(-n3cccn3)cc2)c[nH]1	67605822	LGCWPXVFJOOKNW-UHFFFAOYSA-N	267.288	2.654	0	50	CFAA	
O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12	57656	FFULTBKXWHYHFQ-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vitro
CCOC(=O)c1c(C)oc2ccc(O[C@@H](C)C(=O)O)cc12	407143	NIOSIBPWCOGLJI-VIFPVBQESA-N	292.287	2.770	0	50	CFAA	biogenic
O=C1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cc(C2CC2)on1	253393746	LEYOYILUJHJRIQ-DGCLKSJQSA-N	288.347	2.526	0	50	CFAA	
c1ccc([C@H]2OCC[C@@H]2CNCc2cccnc2)cc1	328636952	VUWIGRORJAUBTB-IAGOWNOFSA-N	268.360	2.949	0	50	CFAA	
CC[C@@H](OC1CCCCC1)C(=O)NN1CCCCC1	128471181	FIGVTKGETQBRTD-CQSZACIVSA-N	268.401	2.631	0	50	CFAA	
C[C@H]1C[C@@H](NC(=O)Nc2ccc3c(n2)CCC3)c2nccn21	333218437	VJNWCCIHPCBBFA-GXFFZTMASA-N	297.362	2.594	0	50	CFAA	
Cc1cnc(N2CCC[C@@](CO)(c3ccccc3)C2)nc1C	370569449	RQLGAILXDZZWOH-GOSISDBHSA-N	297.402	2.624	0	50	CFAA	
O=C(O)c1csc2nc(-c3ccccc3F)cn12	34926243	SMOZVQMFVRHMCY-UHFFFAOYSA-N	262.265	2.900	0	50	CFAA	
CCc1ncsc1C(=O)N[C@@](C)(CO)C1CCCCC1	157999264	SZBNDMXVINTUDZ-HNNXBMFYSA-N	296.436	2.767	0	50	CFAA	
OCc1ccc(CN2CCOc3cccc(F)c3C2)cc1	374565807	JQFIGJBUOCOJQD-UHFFFAOYSA-N	287.334	2.713	0	50	CFAA	
Cc1cc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc1F	32497885	NXEWGBHGMRBDNH-PHIMTYICSA-N	285.384	2.801	0	50	CFAA	
COc1ccc(F)cc1C(=O)NC1Cc2ccccc2C1	185752566	MIRAQXDWYMMQFE-UHFFFAOYSA-N	285.318	2.732	0	50	CFAA	
CN(C)C(=O)c1ccccc1-c1cccc2c1CCNC2	71751230	KKRKUKXUNYAYEP-UHFFFAOYSA-N	280.371	2.701	0	50	CFAA	
CCc1ccccc1OC1CN(Cc2cccnc2)C1	72145939	ZZXUAZMNWNDWQJ-UHFFFAOYSA-N	268.360	2.907	0	50	CFAA	
COc1ccc(OC)c2c(C)cc(SCCO)nc12	40545872	NBEBUQCKBFDCKT-UHFFFAOYSA-N	279.361	2.645	0	50	CFAA	
Clc1cnc(-n2cccc2)c(C2=CCNCC2)c1	426503217	DWBIEULYZUURTB-UHFFFAOYSA-N	259.740	2.902	0	50	CFAA	
COc1cncc(C[C@H]2COc3cc(OC)ccc3C2)c1	95507952	MVIGAEPQQRYHBC-CYBMUJFWSA-N	285.343	2.893	0	50	CFAA	
O=C1OCCN1Cc1cc(F)ccc1C(F)(F)F	95515421	YXUQALHPJQTSIY-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
Cn1cc(NC(=O)N2C[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2)c(C2CC2)n1	297473828	SIYPUOSACQKEAN-XDQVBPFNSA-N	298.390	2.583	0	50	CFAA	
COCCn1c(C(=O)N2CCCC2)cc2ccccc21	1860183557	ZNHNTGMASRQTIR-UHFFFAOYSA-N	272.348	2.524	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1NCc1nccs1	184553610	WXTMSRZASWSUGT-MNOVXSKESA-N	297.424	2.679	0	50	CFAA	
CC[C@H](c1nc(C(C)C)nn1CC(C)(C)O)n1cccc1	822663354	UOFGUBXGPOTKCF-CYBMUJFWSA-N	290.411	2.973	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N[C@H](C)C2=CCCCC2)o1	828407793	VFYWFBSNJDUCHS-LLVKDONJSA-N	261.321	2.567	0	50	CFAA	
Cc1nc2c([nH]1)CN(Cc1ccc(Cl)o1)CC2	584891474	KIIQSSXKVZIOIG-UHFFFAOYSA-N	251.717	2.523	0	50	CFAA	
CN(Cc1cc2c(cc1Cl)OCO2)C[C@H]1CCOC1	670437087	INOOPKXRXDIMPR-SNVBAGLBSA-N	283.755	2.537	0	50	CFAA	
Cc1[nH]nc(C(=O)N2CC(C)(C)[C@@H]2c2ccccc2)c1O	952887980	XXWUQNSRQNRDCK-AWEZNQCLSA-N	285.347	2.647	0	50	CFAA	
Cc1csc(CN2C(=O)c3ccccc3[C@H](C)C2=O)n1	952884392	APAOTAHVJCNSLT-JTQLQIEISA-N	286.356	2.738	0	50	CFAA	
CCC(=O)N1CCN(c2ccc(F)cc2F)CC[C@H]1C	952993808	RLLHJYMDECLYEC-LLVKDONJSA-N	282.334	2.802	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@@H](CC(=O)O)CSC1(C)C	958528389	OBPIXSJLRGKHAS-QMMMGPOBSA-N	275.370	2.550	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NC1CCC2(CCNCC2)CC1	952970812	BGCSXOKDAGURKO-HNNXBMFYSA-N	290.455	2.564	0	50	CFAA	
CC(C)(CNC(=O)c1cccc2nc[nH]c12)C1CC1	887376802	ONOXGGBXQHWYEF-UHFFFAOYSA-N	257.337	2.729	0	50	CFAA	
O=Cc1cccc(O[C@H](C(=O)O)c2ccccc2)c1	36984038	PHEHCULHBCXQKW-AWEZNQCLSA-N	256.257	2.704	0	50	CFAA	in-vitro
CCc1ccc2occ(C(=O)N3CCC4(CN(C)C4)C3)c2c1	408517559	KNSNSIHMSSMETI-UHFFFAOYSA-N	298.386	2.773	0	50	CFAA	
O=C(O)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1	85210258	OKPOZLAJLVCWLC-UHFFFAOYSA-N	256.257	2.679	0	50	CFAA	in-vitro
Cc1ccc2sc(N(C)[C@@H](C)CO)nc2c1C	631179741	IZDDOPYPSQKJMF-VIFPVBQESA-N	250.367	2.730	0	50	CFAA	
CCO[C@@H]1C[C@@H]1NC(=O)CCCOc1ccc(Cl)cc1	170614971	KGKOISARDCIUNU-UONOGXRCSA-N	297.782	2.793	0	50	CFAA	
CC[C@@H](Nc1cccc([C@H](C)OC)c1)C(=O)OC	192844543	ZEQBWQVMWOMEFI-GXFFZTMASA-N	251.326	2.758	0	50	CFAA	
O=C(NO[C@@H]1CCCCO1)c1cccc2cc(O)ccc12	585131569	ZKVRZIZCEKBKRJ-OAHLLOKOSA-N	287.315	2.733	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cc(OC)ccn1	1506425666	MNYUXDGDGSQGHO-GFCCVEGCSA-N	260.337	2.661	0	50	CFAA	
O=C(NCc1ccncc1)c1ccc(Br)cc1	292231	JDENYUNCWURNDJ-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
COCCNc1ncnc2sc3c(c12)CCCC3	1972842	ILZSDDSDDCNCJB-UHFFFAOYSA-N	263.366	2.628	0	50	CFAA	
O=C(c1csc2cncn12)N1CCCC12CCC2	334316305	SIIXHRPIRUCEKO-UHFFFAOYSA-N	261.350	2.555	0	50	CFAA	
COc1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1	4247166	OSPKEQPSKBCWJN-DHZHZOJOSA-N	279.299	2.794	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1-c1ccccc1C(=O)O	12370695	ADEAPHCAMGDLFU-UHFFFAOYSA-N	270.210	2.804	0	50	CFAA	
CCN(CC)C(=S)NC(=O)/C=C/c1ccc(F)cc1	2497842	NGUBCXHDZYTICN-JXMROGBWSA-N	280.368	2.582	0	50	CFAA	
COc1cc(/C=C(\C)C(=O)O)ccc1OC(C)C	2546395	JSSZTLUKKKNTEV-JXMROGBWSA-N	250.294	2.970	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(c3cnc4ccccc4n3)C2)n1	1857670204	AVMFUUNZKRELBL-AWEZNQCLSA-N	293.374	2.895	0	50	CFAA	
CC(C)[C@@H]1C=CCN1C(=O)c1cccc(N(C)C)c1	1857692177	ROEJJBYBNJAREJ-HNNXBMFYSA-N	258.365	2.789	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1C=CCCCC[C@H]1C(=O)O	309591918	KBUBKNUGPFWFJQ-GHMZBOCLSA-N	269.341	2.711	0	50	CFAA	
Cc1cc(NC(=O)CCc2cscn2)ccc1C(=O)O	253416431	BVZCFBJPVQGBMT-UHFFFAOYSA-N	290.344	2.721	0	50	CFAA	
CSc1ncc(C(=O)O)c(Nc2ccccc2)n1	20385545	DOPXFPSWBAHAIR-UHFFFAOYSA-N	261.306	2.640	0	50	CFAA	in-vitro
C[C@H]1CCCC[C@@H]1OCC(=O)Nc1cc(C(=O)O)cs1	579789574	VQTNHUQNTRPXGT-ONGXEEELSA-N	297.376	2.980	0	50	CFAA	
O=C(NCC1(C2CC2)CC1)c1cccnc1N1CCCC1	164473173	VHZIVUBZHRJJNC-UHFFFAOYSA-N	285.391	2.602	0	50	CFAA	
CCCNS(=O)(=O)c1ccc(OC)c2ccccc12	2887929	BUZXKEDJUWXBBO-UHFFFAOYSA-N	279.361	2.537	0	50	CFAA	
CCN(Cc1ccccc1)C[C@H](O)COc1ccccc1	4991305	NLFDCJIOQNLUBO-KRWDZBQOSA-N	285.387	2.948	0	50	CFAA	
O=c1ccnc(SCCOc2ccc(Cl)cc2)[nH]1	9291194	QKWSAXLFFAKIQL-UHFFFAOYSA-N	282.752	2.594	0	50	CFAA	
COC(=O)c1c(C=O)c2cc(Br)ccc2n1C	2299912176	HRQQQPYXTGPUCF-UHFFFAOYSA-N	296.120	2.540	0	50	CFAA	
COc1cccc(OC)c1CNc1cnc2n[nH]c(C)c2c1	1461832597	NNQQUDCWERFJNH-UHFFFAOYSA-N	298.346	2.896	0	50	CFAA	
O=C(O)CCC(=O)Nc1cccc(Cl)c1Cl	72393	JOELDNPZIZVTSR-UHFFFAOYSA-N	262.092	2.797	0	50	CFAA	
CC(C)c1ccc(OCC(=O)NCc2ccccn2)cc1	302850	YYUNCZLJTKMEGL-UHFFFAOYSA-N	284.359	2.900	0	50	CFAA	
c1ccc(Cn2c(Nn3cnnc3)nc3ccccc32)cc1	1057754	VENFFTSJOPRTSY-UHFFFAOYSA-N	290.330	2.551	0	50	CFAA	
COc1ccccc1OCCNC(=O)c1cccs1	2943222	PGUMAUNUUJADFL-UHFFFAOYSA-N	277.345	2.566	0	50	CFAA	
O=C(Nc1ncccn1)c1cccc(C(F)(F)F)c1	4802546	GTIRARZPTCUIGH-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
Cc1ccc(C)c([C@@H](O)CN(C)[C@H]2CCSC2)c1	110696394	KUQNDSSCFWRYIV-ZFWWWQNUSA-N	265.422	2.774	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)c1	101708720	CNRQOXVGJOGGAK-COLVAYQJSA-N	283.327	2.591	0	50	CFAA	
Cc1ccc(NC(=O)COc2ccc3c(c2)CCC3)nc1	9157607	YYCOCZFGTTWXTP-UHFFFAOYSA-N	282.343	2.896	0	50	CFAA	
Cc1cccc(-n2nc(C)nc2Cc2ccccn2)c1	65527820	OYNPYMXGHSQUMH-UHFFFAOYSA-N	264.332	2.870	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@@H](c1sccc1C)N(C)C	67934601	HJQINXXIIOTKQW-LBPRGKRZSA-N	292.404	2.991	0	50	CFAA	
COc1ccc(CN2CCN(C)CC2)c2ccccc12	22586724	HSGRMOIVCZDVPU-UHFFFAOYSA-N	270.376	2.596	0	50	CFAA	
CC(=O)NCc1ccc(-c2cccc(F)c2F)nc1	216455868	PKFOQVUTERANMT-UHFFFAOYSA-N	262.259	2.663	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CC(=O)Nc3ccccc32)c1	33028759	RDXNFRNWQGRCKB-UHFFFAOYSA-N	280.327	2.902	0	50	CFAA	
CC(=O)N1CCN(C[C@@H]2CCC=CO2)CC12CCCCC2	253429301	SRJJCNJPEHQKRJ-INIZCTEOSA-N	292.423	2.546	0	50	CFAA	
Cc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1Oc1ccccc1	32517864	PJEKWOQZSGVJKY-UHFFFAOYSA-N	294.310	2.831	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)c1cnc([C@H](C)O)s1	241587862	OXRUUSZNAKBWTC-QMMMGPOBSA-N	280.324	2.896	0	50	CFAA	
CC(C)n1ccnc1CN1CCOC[C@@H](C2CCC2)C1	368635756	GJKXCHHKZBJVLV-HNNXBMFYSA-N	277.412	2.713	0	50	CFAA	
Cc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)c(C)c1	72437116	SJBZUHAJHUJYJT-UHFFFAOYSA-N	282.343	2.584	0	50	CFAA	
O=C(NC[C@H]1CCCN1)c1ccc(Oc2ccccc2)o1	262545073	ZYJYOYVMAFNDIW-GFCCVEGCSA-N	286.331	2.554	0	50	CFAA	
CC(C)(Oc1ccccc1)C(=O)NCCCc1ccncc1	218810035	PJWYNCAKVDCHKK-UHFFFAOYSA-N	298.386	2.988	0	50	CFAA	
O[C@@H](CN1CC[C@@H](CNc2ccccn2)C1)c1ccccc1	222198223	JNOIPYNYOJXYSP-RDJZCZTQSA-N	297.402	2.549	0	50	CFAA	
CSc1nc(C)c(C=O)c(NC2CCCC2)n1	44126898	NBGZPZRETZIOSW-UHFFFAOYSA-N	251.355	2.674	0	50	CFAA	
Cc1cnc(NC(=O)[C@H]2CCc3cc(F)ccc32)[nH]1	612385383	MVQRCIONVCVGMH-LBPRGKRZSA-N	259.284	2.526	0	50	CFAA	
Cc1ccc(CNC(=O)N(C)C[C@H]2CCCCO2)cc1	48843805	GZUZZIMGGPLCKP-OAHLLOKOSA-N	276.380	2.706	0	50	CFAA	
O=C(CCCN1CCCCC1)NCC1=CCCCC1	95382343	BPEYCEKEZDAPGA-UHFFFAOYSA-N	264.413	2.869	0	50	CFAA	
Cc1n[nH]cc1CN(C)C[C@@H]1CCOc2ccccc2C1	95522730	QYPLVBXOVZSWDT-CQSZACIVSA-N	285.391	2.791	0	50	CFAA	
CC(C)CCn1cc(-c2nc(C(F)(F)F)nn2C)cn1	426404404	VSFJKNMFYCLQPO-UHFFFAOYSA-N	287.289	2.744	0	50	CFAA	
CC[C@H](NC(=O)c1cncnc1C)c1cccs1	97730235	PWCXIWXEVYBSAQ-NSHDSACASA-N	261.350	2.728	0	50	CFAA	
O=C(NCCCc1ccco1)c1ccc2nccnc2c1	97578902	IDPLUUUXOQPXAR-UHFFFAOYSA-N	281.315	2.585	0	50	CFAA	
c1cc(CNc2nnc([C@H]3CCCO3)o2)cs1	181970156	BNGQYIHEAJMDPL-SECBINFHSA-N	251.311	2.595	0	50	CFAA	
c1ccc(OCCCc2nc([C@H]3CCOC3)no2)cc1	96138059	QRJPECXMVWDNHV-LBPRGKRZSA-N	274.320	2.585	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)[C@H]1C	245289689	DMIXKXFJJZKLNC-JZRPKSSGSA-N	253.411	2.775	0	50	CFAA	
CC(C)(C)OC(=O)CN1CCC[C@H]1c1ccncc1	182942669	GMLCPFYORBRJBF-ZDUSSCGKSA-N	262.353	2.560	0	50	CFAA	
COc1cc(N[C@H]2C[C@H]3C[C@@H](OC)C[C@H]3C2)cnc1OC	624100386	RXRMVTHQHMZKTB-CFKGFHPTSA-N	292.379	2.714	0	50	CFAA	
C[C@@H](Cc1ccccc1F)N1CCCC[C@H]1CO	252469969	BRNHCAQZRAUXMI-JSGCOSHPSA-N	251.345	2.604	0	50	CFAA	
Cc1cccc([C@H](C)NS(=O)(=O)CC2CCCC2)n1	534658153	JWFPXCWOADEBMJ-LBPRGKRZSA-N	282.409	2.561	0	50	CFAA	
COCCCCN1CCN(c2ccnc3ccccc23)CC1	289386900	QMSYMZKDWGSQOX-UHFFFAOYSA-N	299.418	2.783	0	50	CFAA	
Cc1cc(C)c2ncn([C@H](CO)c3ccccc3)c(=O)c2c1	584898680	YXLUCMRMCHBEFA-MRXNPFEDSA-N	294.354	2.595	0	50	CFAA	
Cc1ccc(Cl)nc1I	66054161	UXVOHTRDIXCCJR-UHFFFAOYSA-N	253.470	2.648	0	50	CFAA	in-vitro
COc1ccc(/C=C/CN(C)Cc2c[nH]nc2C)cc1	952967420	LKMHZYYVTQFJEI-SNAWJCMRSA-N	271.364	2.872	0	50	CFAA	
C[C@H](NCc1ccc(-c2cccnc2)cc1)c1nncn1C	952972953	MNNQELYEQLESCL-ZDUSSCGKSA-N	293.374	2.728	0	50	CFAA	
Cc1nc([C@H]2CCCCN2Cc2nccn2C(C)C)n[nH]1	408465829	HXKDDDTXLDOWND-CYBMUJFWSA-N	288.399	2.618	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC2)C[C@H]1C(=O)O	1536221430	GWHHUGXGWSONME-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)N2C[C@@H]3CCN(C)C[C@@H]3C2)CC(C)(C)C1	585130591	VYLZDIVLFPHSSL-CAOSSQGBSA-N	292.467	2.859	0	50	CFAA	
O[C@H](CNc1ncnc2ccc(F)cc12)Cc1ccccc1	169978870	VUWUFHWGPHIQIW-AWEZNQCLSA-N	297.333	2.784	0	50	CFAA	
C[C@@H](CCO)CN[C@H]1CCCc2cc(F)ccc21	170064033	IMYYSPWFYCDOOR-NHYWBVRUSA-N	251.345	2.811	0	50	CFAA	
CCn1c(NC(=O)c2ccc[nH]2)nc2cc(F)ccc21	170594303	QWSOGCSRTGLVJS-UHFFFAOYSA-N	272.283	2.776	0	50	CFAA	
CCC[C@@]1(COC)CCCN1C(=O)NCc1ccoc1	193533624	NYMMQURLPCSWAB-HNNXBMFYSA-N	280.368	2.770	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)N[C@@]12CCC[C@@H]1C2	664300695	HSTDONUVFIKNEG-MEBBXXQBSA-N	274.320	2.522	0	50	CFAA	
CC[C@@H]1CN(CCc2ccc(O)cc2)CCN1C(C)C	1506401969	KZNFQYJXSXZYQG-MRXNPFEDSA-N	276.424	2.739	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2CCc1ccccc1	1857672163	ACJCPGRVBUJLRY-BBWFWOEESA-N	259.393	2.855	0	50	CFAA	
COCCn1cc(C(=O)NC2CC2)c2cc(Cl)ccc21	1614975257	IWASUYVFJNGOQL-UHFFFAOYSA-N	292.766	2.833	0	50	CFAA	
CC(C)CCCNC(=O)N[C@H](C)C1CCOCC1	134630169	JECHEASGWIKUPV-GFCCVEGCSA-N	256.390	2.537	0	50	CFAA	
COc1ccccc1OCc1nnc2n1CC(C)(C)CC2	1616038610	MPXAOVUBHBCJLC-UHFFFAOYSA-N	287.363	2.838	0	50	CFAA	
Cn1nnc2c(-n3ccnc3-c3ccsc3)cccc21	1772812026	GDMBEMBHEXNYIU-UHFFFAOYSA-N	281.344	2.883	0	50	CFAA	
O=c1[nH]c(SCCCc2ccccc2)nc2c1CCC2	11903580	CBTFKNWTIFEQIG-UHFFFAOYSA-N	286.400	2.984	0	50	CFAA	
CCN(CC)CCn1c2ccccc2n2nc(C)cc12	5393271	PYRMBRFOBITAGT-UHFFFAOYSA-N	270.380	2.939	0	50	CFAA	
Cc1ccc(C)c(OC[C@H](O)CNC2CCCC2)c1	5050315	KCOMMXRZITWHOL-OAHLLOKOSA-N	263.381	2.575	0	50	CFAA	
Cc1ccccc1CN1CCn2c1nc1ccccc1c2=O	13362374	JMOUHAUFTQVETQ-UHFFFAOYSA-N	291.354	2.725	0	50	CFAA	
CCOC(=O)[C@@H](C(=O)Nc1ccc(C)cc1)C(F)(F)F	16511961	FUPJGTMWQJPJGY-SNVBAGLBSA-N	289.253	2.675	0	50	CFAA	
CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1	19421063	CUWKOAVKRVXKQV-UHFFFAOYSA-N	264.325	2.540	0	50	CFAA	
NC(=O)c1c(F)cccc1-c1ccc(-c2cn[nH]c2)cc1	1875250278	LOTILVXUDFZJCI-UHFFFAOYSA-N	281.290	2.982	0	50	CFAA	
CC[C@H](CO)NC(=O)N[C@H](C)c1cc2cccc(F)c2o1	225593246	WHPNEHQLCXGRMY-MWLCHTKSSA-N	294.326	2.703	0	50	CFAA	
Cn1cc([C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)cn1	116120017	WOYAGUKZCSUWNZ-LBPRGKRZSA-N	289.766	2.703	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)C[C@@H](C)n2cccn2)C1	424672347	YQDKCEBWWZYXHP-KGLIPLIRSA-N	295.452	2.968	0	50	CFAA	
Cc1nnc(N[C@@H](C)c2cc(F)ccc2N(C)C)nc1C	1650237256	ULKLQDAYGSVYBJ-NSHDSACASA-N	289.358	2.867	0	50	CFAA	
Cc1cc(Cl)ccc1OC[C@H](O)CN1CCCCC1	2674816	NPDKCEQNSNHTEI-CQSZACIVSA-N	283.799	2.874	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(C2CC2)C(=O)N1	236050119	KXJAWRFZSMBASF-IUODEOHRSA-N	258.321	2.722	0	50	CFAA	
CC(C)(CNC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1)C(=O)O	130657816	UEWWUXATXBBOEG-IUCAKERBSA-N	295.301	2.582	0	50	CFAA	
CSCC[C@H](N)C(=O)NCc1ccc2sccc2c1	824964619	SIAJMRSSFHKJRI-LBPRGKRZSA-N	294.445	2.598	0	50	CFAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1cccnn1	4721912	VKOQRJMVCYMJCP-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
CCc1cccc(N(C)C(=O)Nc2cnn3cccnc23)c1	2325828134	ZSYPRHBPGUTZNU-UHFFFAOYSA-N	295.346	2.960	0	50	CFAA	
Cc1cc(C)c(NC(=O)N=c2cc[nH][nH]2)cc1Cl	2325840859	UQTFVGZJNYAFIQ-UHFFFAOYSA-N	264.716	2.746	0	50	CFAA	
CC(=O)Oc1ccccc1C(=O)NCc1ccc(C)cc1	60699	LZCAWLZSTZZUJI-UHFFFAOYSA-N	283.327	2.850	0	50	CFAA	
Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN	140731	DPXCGYZETKLAHZ-UHFFFAOYSA-N	258.243	2.876	0	50	CFAA	
CCOc1ccccc1OCC(=O)Nc1nccs1	145602	SOZSQODAYYLSOW-UHFFFAOYSA-N	278.333	2.559	0	50	CFAA	
O=C1C[C@H](c2ccco2)Cc2nc(NC3CC3)ncc21	477869	AOOPVOYIXSKZDX-SECBINFHSA-N	269.304	2.557	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2cccc3cc[nH]c23)nc1	2356135024	MQVDQVOLLREVNW-UHFFFAOYSA-N	295.298	2.602	0	50	CFAA	
COCCNCCOc1ccc(Cl)cc1Cl	2931527	LHGZSPMYPPBKJK-UHFFFAOYSA-N	264.152	2.608	0	50	CFAA	
Nc1ncc(CSc2nc(-c3ccccc3)n[nH]2)s1	4551740	AWHRNAHAELTRNA-UHFFFAOYSA-N	289.389	2.803	0	50	CFAA	
COc1ccc(NC(=O)Nc2ccccn2)cc1OC	6714957	OEWYPSBMAYKISG-UHFFFAOYSA-N	273.292	2.743	0	50	CFAA	
Cc1nn(C)cc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1	172753042	JQPPFEPRUBBZFN-SNVBAGLBSA-N	293.754	2.788	0	50	CFAA	
CC(=O)Nc1cccc(-c2cnc3[nH]nc(C)c3c2)c1	96284793	YFBPGSDPFRCNOY-UHFFFAOYSA-N	266.304	2.892	0	50	CFAA	
O=C(c1ccc[nH]1)N1CCO[C@H](c2ccc(Cl)cc2)C1	67714632	HIYMDZHMTJVKLV-AWEZNQCLSA-N	290.750	2.882	0	50	CFAA	
CN(C)CCCn1ccnc1-c1c(F)cccc1F	67821485	PAJHANAKBOIMDR-UHFFFAOYSA-N	265.307	2.780	0	50	CFAA	
Cc1ncccc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1	67757468	YLVDUODLUCZPLG-UHFFFAOYSA-N	296.374	2.634	0	50	CFAA	
COCC1(NC(=O)CCN2CCCCCCC2)CCCC1	63856501	NATTWZCBBTXPEL-UHFFFAOYSA-N	296.455	2.718	0	50	CFAA	
Cc1ccsc1C(=O)N1CCc2ncsc2C1	353857744	NBIOKROHAMFPHF-UHFFFAOYSA-N	264.375	2.712	0	50	CFAA	
CC1=NN(C(=O)c2ccc(C(C)C)cc2)[C@@](O)(C(F)F)C1	204432	REYPPSKLUIOFLA-HNNXBMFYSA-N	296.317	2.986	0	50	CFAA	
CN(Cc1ccc2c(c1)CCO2)C[C@H]1CCc2nccn2C1	328636143	NWPSZGJTAJDDAV-OAHLLOKOSA-N	297.402	2.512	0	50	CFAA	
COc1ccccc1[C@H](O)CNc1ncnc2c1CCCC2	151918492	YGMMYFXMHWXZTQ-OAHLLOKOSA-N	299.374	2.510	0	50	CFAA	
COc1ccc([C@H](C(=O)O)N2CCCCCC2)c(OC)c1	38086494	HHMLIZGYQSJKPU-OAHLLOKOSA-N	293.363	2.706	0	50	CFAA	
CCSCCn1cc(Br)cc(C)c1=O	155097552	KTLCIBKFKZLKHP-UHFFFAOYSA-N	276.199	2.672	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCC1(O)CCCCC1	75208903	YYXKXWLEWGJSEB-HNNXBMFYSA-N	287.403	2.918	0	50	CFAA	
C[C@@H]1C[C@H](c2cccc(F)c2)N(CCC(=O)O)C1	237357129	WYFZKBIDUWYQAQ-ZWNOBZJWSA-N	251.301	2.683	0	50	CFAA	
C[C@H](Cc1ccccn1)n1cnc2ccccc2c1=O	32587248	YRMXGFCBVLMFOG-GFCCVEGCSA-N	265.316	2.595	0	50	CFAA	
c1ccc2[nH]c([C@@H]3CCCN(Cc4cnc[nH]4)C3)nc2c1	72447197	DDVVJUBAWBWBNL-GFCCVEGCSA-N	281.363	2.666	0	50	CFAA	
O=C(c1ccco1)N(c1ccccc1)C1CCNCC1	37560267	DDSUGTXSJFAMIM-UHFFFAOYSA-N	270.332	2.678	0	50	CFAA	in-vitro
CCN(Cc1ccncc1)Cc1cn(-c2ccccc2)nn1	72166041	OCBPDRHYSRWHFE-UHFFFAOYSA-N	293.374	2.684	0	50	CFAA	
c1c[nH]c(-c2nccn2-c2ccc3ncsc3c2)n1	72418172	IIMLJCLPBAAYJY-UHFFFAOYSA-N	267.317	2.872	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccc2c3c(cccc13)CC2	262639046	PSOGMBGZIRMZEJ-CHWSQXEVSA-N	281.311	2.598	0	50	CFAA	
CC[C@@H](C)CN1CCCC[C@H]1C(=O)NC(C)(C)C	242292591	YNODHIQYWCWQLK-OLZOCXBDSA-N	254.418	2.802	0	50	CFAA	
CCc1nc(-c2cc(F)cc3cccnc23)n(C)n1	426382604	DNNXGCCTMVPURG-UHFFFAOYSA-N	256.284	2.732	0	50	CFAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)c1cn(C)nn1)CCC2	289959138	CGOBDSBNEAANAM-OAHLLOKOSA-N	298.390	2.746	0	50	CFAA	
NCCCCCC(=O)OCc1ccc(Cl)cc1	87090983	UJRTVEIKTAEWRP-UHFFFAOYSA-N	255.745	2.902	0	50	CFAA	
COc1ccc(-c2ccc3c(n2)CCC3)c(OC)n1	426506630	KYDJZHMFQQDVOF-UHFFFAOYSA-N	256.305	2.650	0	50	CFAA	
COc1ccc(-c2ccc3c(c2)NC(=O)C3)c(OC)c1OC	426707240	QAHSLNMFANQRSK-UHFFFAOYSA-N	299.326	2.874	0	50	CFAA	
C[C@H](NC(=O)N1CCSCC1)c1ccc2[nH]ccc2c1	426661402	WVHHLAGHKWHTGA-NSHDSACASA-N	289.404	2.987	0	50	CFAA	
CC(=O)c1cnc(NC[C@@H]2OCCc3ccccc32)nc1C	92028612	OUNGTIZQKJZVNY-INIZCTEOSA-N	297.358	2.714	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)/C=C/c2cc3ccccc3o2)C1	294188169	FPRLMLVDXNQIPM-SBDDDAINSA-N	299.326	2.769	0	50	CFAA	
O=C(Nc1nnc2n1CCCC2)c1ccc(Cl)s1	162743843	ZLUQFTAFUUKRPE-UHFFFAOYSA-N	282.756	2.582	0	50	CFAA	
CC(C)N(C)Cc1ncnn1CC1CCCCC1	91518664	KBOPVUFXNXSAFY-UHFFFAOYSA-N	250.390	2.699	0	50	CFAA	
COC(=O)Cc1cccc(-c2cccc(C(=O)N(C)C)c2)c1	97757185	QNEYWHXCFMDIGU-UHFFFAOYSA-N	297.354	2.771	0	50	CFAA	
CC[C@H]1CCCN(C(=O)c2cc(C(F)F)[nH]n2)CC1	639777822	YAPRKUXJXOXNBB-VIFPVBQESA-N	271.311	3.000	0	50	CFAA	
COc1ccc(-n2ncnc2-c2cc(C(C)C)nn2C)cc1	824698928	MQZLQCLZRPBUKC-UHFFFAOYSA-N	297.362	2.800	0	50	CFAA	
CC[C@H](NC(=O)Cc1sc(C)nc1C)c1ncc(C)[nH]1	670454911	CLLMZXGHODIKBT-NSHDSACASA-N	292.408	2.601	0	50	CFAA	
O[C@H](CN1CCCN2CCC[C@H]2C1)c1ccc(Cl)cc1	241588398	PCVVMXQGOFVSSV-JKSUJKDBSA-N	294.826	2.544	0	50	CFAA	
O=C(c1ccccc1)N1CCC(C2(C(=O)O)CCC2)CC1	1875290174	CPMYORHDYZHQEK-UHFFFAOYSA-N	287.359	2.794	0	50	CFAA	
C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)[C@@H]1C[C@@H]2CC[C@H]1N2	1875277309	VJAZZLFCVDEOCT-PLLDYVMSSA-N	298.430	2.607	0	50	CFAA	
CCOC(=O)c1[nH]c2ccccc2c1C(=O)OCC	44713448	ACRLQZPDQPXNPX-UHFFFAOYSA-N	261.277	2.521	0	50	CFAA	in-vitro
C[C@@H]1CCN(C(=O)C[C@@H]2CCCC(C)(C)C2)[C@H](C(N)=O)C1	408371655	CJXYCDZRDCYOPC-RDBSUJKOSA-N	294.439	2.705	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)NS(=O)(=O)c2ccsc2)CC1	408497452	JIOHTPGAZZOUNT-LLVKDONJSA-N	299.417	2.690	0	50	CFAA	
Cc1nc(CS(C)(=O)=O)sc1Cc1ccccc1F	408514750	RSUDWAMHAWDGQD-UHFFFAOYSA-N	299.392	2.726	0	50	CFAA	
COc1cccc(C(=O)NC[C@H]2CCCC2(F)F)c1	408519801	BGGIZMOJCJBZGC-LLVKDONJSA-N	269.291	2.860	0	50	CFAA	
COC[C@H](C)Nc1ccc(Br)c(C)n1	223874464	BCLUFELVGNSVQH-ZETCQYMHSA-N	259.147	2.599	0	50	CFAA	
CCNc1nnc(SCc2cc(C(=O)OC)co2)s1	171411612	MAFCTWCWEBUUFY-UHFFFAOYSA-N	299.377	2.642	0	50	CFAA	
Cc1cccc(C2(CN[C@H](C)c3nnnn3C)CCCC2)c1	189813611	CEQSKTACHUCJAS-CQSZACIVSA-N	299.422	2.681	0	50	CFAA	
COC1([C@@H](C)NC(=O)c2ccc3nc(C)oc3c2)CCC1	572609850	VMUCUBVISVEVHG-SNVBAGLBSA-N	288.347	2.824	0	50	CFAA	
CCCCC(=O)NS(=O)(=O)c1c(C)cccc1Cl	153480802	JUWSFBCPLJIWGW-UHFFFAOYSA-N	289.784	2.644	0	50	CFAA	
CCc1nc(C)sc1CN[C@H](C)CC(C)(C)NC(C)=O	1506411161	OLKVNXHSVDKBFN-SNVBAGLBSA-N	297.468	2.797	0	50	CFAA	
Cc1cnc(N[C@H]2CCc3ccccc3C2)nc1N(C)C	1529098917	PNQVAQYDTCNJME-HNNXBMFYSA-N	282.391	2.820	0	50	CFAA	
CN(CCOc1cccc(Cl)c1)c1nc(C(=O)O)co1	1529181237	QIWBKXFRJKHEKV-UHFFFAOYSA-N	296.710	2.541	0	50	CFAA	
COc1ccc(C(=O)c2ccc(O)cc2)c(OC)c1	57587	QEHRETCJMLQPCR-UHFFFAOYSA-N	258.273	2.640	0	50	CFAA	biogenic,in-vitro
O=C(O)c1sc2cccnc2c1Br	115230587	AQXGWYFJQUCGCC-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	
c1ccc(-c2nccn2-c2ccc3c(c2)COC3)nc1	1772804240	JYUOCNISSGVTRB-UHFFFAOYSA-N	263.300	2.965	0	50	CFAA	
CCN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1	13327262	WKPRUBAIRXBTSY-UHFFFAOYSA-N	287.190	2.771	0	50	CFAA	
CCCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	16580511	LURQLKOIVKBMLC-CHWSQXEVSA-N	261.365	2.889	0	50	CFAA	
CN(C)C1CCN(c2cccc(C(F)(F)F)n2)CC1	169725732	NAFLRAXVXOSUEU-UHFFFAOYSA-N	273.302	2.631	0	50	CFAA	
Cc1ccc(-c2nccn2[C@H]2CCN(C)C2=O)c(F)c1F	1857676778	XEOZWIBNYWNVEH-NSHDSACASA-N	291.301	2.540	0	50	CFAA	
Cc1nc2cc(-c3nc(N)c4cnn(C)c4n3)ccc2s1	1875248392	OGGXJAWVAYPTDB-UHFFFAOYSA-N	296.359	2.531	0	50	CFAA	
OC[C@@H](c1ccc(F)cc1)n1ccnc1-c1cnsc1	1875239963	BJPBOQLBWRUISC-ZDUSSCGKSA-N	289.335	2.727	0	50	CFAA	
CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1	402076	BVICRFJGNOHROJ-ZIAGYGMSSA-N	289.331	2.691	0	50	CFAA	
CCOc1cccc([C@@H](C)NC(=O)c2[nH]c(C)nc2C)c1	621761501	GVXDCHKITTYCQN-SNVBAGLBSA-N	287.363	2.916	0	50	CFAA	
Cc1c[nH]nc1CN1CCO[C@@H](c2ccc(F)cc2F)C1	368109956	DANKCHBCEGSHEE-OAHLLOKOSA-N	293.317	2.570	0	50	CFAA	
C[C@@H]1CCCC[C@H]1OCC(=O)Nc1cc(C(=O)O)cs1	579789573	VQTNHUQNTRPXGT-MWLCHTKSSA-N	297.376	2.980	0	50	CFAA	
Cc1cccc([C@@H]2CCCN2C(=O)[C@H]2C[C@@H]2C(=O)O)c1C	262347791	AVAFXCQQKGHJPJ-KKUMJFAQSA-N	287.359	2.688	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)c1cccc2cccnc12	263518883	PYCXDIJAJGAFIG-AAEUAGOBSA-N	298.342	2.560	0	50	CFAA	
Cc1nnc(NCCc2ncc(-c3ccccc3)[nH]2)nc1C	1652231717	ZKDUTADOTPMEHL-UHFFFAOYSA-N	294.362	2.533	0	50	CFAA	
COC1([C@@H](C)NC[C@@](C)(O)c2ccsc2)CCCC1	817578405	VOTRLEZALDDTCG-TZMCWYRMSA-N	283.437	2.893	0	50	CFAA	
CC(C)Cc1ncc(NC(=O)N2CCn3cccc3C2)cn1	931203620	VKDPZMXUBOLVGX-UHFFFAOYSA-N	299.378	2.524	0	50	CFAA	
CCc1oc(C(=O)NC[C@H]2CC[C@H](CN)CC2)cc1C	834774970	FVNDSIFNWZYAAQ-JOCQHMNTSA-N	278.396	2.645	0	50	CFAA	
CC[C@H](C)[C@@H](NC(=O)N[C@H](C)CCCC(C)C)C(=O)O	251944093	SURRVFZMBMYYSO-YNEHKIRRSA-N	286.416	3.000	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1csc2c1CCCC2	4099923	QPCQTHBRCJSMKP-JTQLQIEISA-N	265.378	2.536	0	50	CFAA	
Cc1ccsc1[C@H]1NC(N)=Nc2nc3ccccc3n21	9015670	OTNYPQCJSZPQSL-LBPRGKRZSA-N	283.360	2.503	0	50	CFAA	
COC(=O)c1c(F)cc(OC(F)(F)F)cc1F	1848350226	JHGSTSDWDXNNCC-UHFFFAOYSA-N	256.126	2.650	0	50	CFAA	
Nc1cc2c(c(-c3cccc(CO)c3)c1)OCCCO2	2325773017	JWZRYWXNRHBONG-UHFFFAOYSA-N	271.316	2.589	0	50	CFAA	
Cc1nocc1CN1C[C@H](C(=O)O)CCC12CCCCC2	2325791902	HJHMPKWRWSMGHJ-CYBMUJFWSA-N	292.379	2.983	0	50	CFAA	
CNC1(CC(=O)Nc2ccc(-n3cnc(C)c3C)cc2)CC1	2325795689	TWMKYPUSDFOCPV-UHFFFAOYSA-N	298.390	2.570	0	50	CFAA	
COc1cc(I)c(OC)cc1Cl	144183	PABWCPGHJWYJSC-UHFFFAOYSA-N	298.507	2.962	0	50	CFAA	
COc1ccc(CC[C@H]2NCCn3cccc32)cc1OC	214203	NJRYNDBBAVJNQY-CQSZACIVSA-N	286.375	2.782	0	50	CFAA	
CC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)C1	282232	RVDPSRLQPVSOKA-UHFFFAOYSA-N	273.317	2.628	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc(Br)o2)nc1	375676	CXXXXLDHNSPADE-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
Cc1cc(C)c[n+](CCC[n+]2cc(C)cc(C)c2)c1	396352	PZUCIYDCAXZVQT-UHFFFAOYSA-N	256.393	2.586	0	50	CFAA	
CCOC(=O)n1c(=O)sc2cccc(Cl)c21	404859	CDOUPIKBEJFIPI-UHFFFAOYSA-N	257.698	2.721	0	50	CFAA	
CC(C)n1cncc1CN1CCC[C@]2(CCc3c[nH]nc32)C1	2356155344	CVDYSVUYTZNXNO-KRWDZBQOSA-N	299.422	2.667	0	50	CFAA	
CC1(C)COC(CCOCc2ccccc2)OC1	4537950	JIQSXGPAPCVQSI-UHFFFAOYSA-N	250.338	2.992	0	50	CFAA	
CCN1C(=O)/C(=C/c2cccc3ccccc23)NC1=S	4845681	TZIRAJQCUBHERH-UVTDQMKNSA-N	282.368	2.917	0	50	CFAA	
CCOc1ccc(C(=O)n2nc(C)cc2C)cc1OC	4867445	SVONDCOTWNSKDK-UHFFFAOYSA-N	274.320	2.596	0	50	CFAA	
Cc1cc(C)n(C(=O)c2ccc(F)cc2Cl)n1	6741151	XXIARKUKQSVUPE-UHFFFAOYSA-N	252.676	2.981	0	50	CFAA	
CCOCc1ccccc1CNC(=O)[C@@H]1O[C@H](C)C[C@@H]1C	225689490	XHVLOZCJYRSANT-WOSRLPQWSA-N	291.391	2.653	0	50	CFAA	
Cn1cc([C@H](OC(=O)OC(C)(C)C)C(F)(F)F)cn1	113300265	CNSIRPUJJXMVNR-QMMMGPOBSA-N	280.246	2.975	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]([C@H](C)N)C1	247440261	WRMIKHABLSAKSM-FSDCSDTHSA-N	286.419	2.684	0	50	CFAA	
C[C@@H](NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1	248268146	ULEZJXWEQRHSLI-SECBINFHSA-N	296.330	2.919	0	50	CFAA	
c1ccc(-c2nc(-c3nc(C4CC4)n[nH]3)c[nH]2)cc1	65373562	IAFFPOZVMOSSME-UHFFFAOYSA-N	251.293	2.739	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@H]2O)cn1	250922816	PROAUIPVLIJWBV-BZUAXINKSA-N	288.391	2.546	0	50	CFAA	
CC(C)C[C@@H]1COCCN1C(=O)CO[C@H]1CCCC[C@H]1C	252516837	XDUABCLQSOHCSV-OAGGEKHMSA-N	297.439	2.855	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)CCn1cccn1	32498200	QWYPVQVVPJEHQG-UHFFFAOYSA-N	279.727	2.574	0	50	CFAA	
COc1ccccc1[C@@H](O)CNc1ncnc2c1CCCC2	151918578	YGMMYFXMHWXZTQ-HNNXBMFYSA-N	299.374	2.510	0	50	CFAA	
CNc1ccc(NC(=O)Cc2cc(C)ccc2C)cn1	258977547	DLYXSEDYYQFWKR-UHFFFAOYSA-N	269.348	2.921	0	50	CFAA	
O=C(c1ccnnc1)N1CCC[C@H](c2ccccc2)CC1	155226232	RLYUTQKUEGLYDD-HNNXBMFYSA-N	281.359	2.887	0	50	CFAA	
Nc1nc(Cl)c(Br)cc1Br	71256976	IPUVLSFBMNPJSH-UHFFFAOYSA-N	286.354	2.842	0	50	CFAA	
CC[C@H](Oc1ccccc1C(C)C)C(=O)N1CC[C@@H](N)C1	237007808	MJUIVTBTOXCHIM-HIFRSBDPSA-N	290.407	2.527	0	50	CFAA	
CC(C)Nc1ccc(-c2ccccc2C(=O)O)nn1	215562443	STTYXXFKVFZGNQ-UHFFFAOYSA-N	257.293	2.662	0	50	CFAA	
C[C@]12CCN(C(=O)c3snnc3C3CC3)C[C@@H]1C2(F)F	335950830	FZLCVGOPLFSXMA-UFBFGSQYSA-N	299.346	2.533	0	50	CFAA	
Fc1cccc(CN2CCC[C@]3(CCNC3)C2)c1F	72162827	SNYZHDUIOMHZQU-OAHLLOKOSA-N	266.335	2.540	0	50	CFAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@@](F)(CO)C2)cc1	338752711	ZGEQYKBGMSAUKF-KRWDZBQOSA-N	293.382	2.596	0	50	CFAA	
Cc1cc(C)n(-c2ccc(CN3CCC[C@@H]3C(=O)O)cc2)n1	237692410	XGCRZEJBYBQNSG-MRXNPFEDSA-N	299.374	2.538	0	50	CFAA	
C[C@H](C1CC1)N(C)C(=O)Cc1ccc(F)cc1F	267968020	SQQFMRRLNCXXJQ-SECBINFHSA-N	253.292	2.764	0	50	CFAA	
O=C(c1ccccc1O)N1CCC2(CCC(O)CC2)CC1	295918694	ZFLPEMPCYJZCSO-UHFFFAOYSA-N	289.375	2.550	0	50	CFAA	
CC(C)c1nc(CNC(=O)[C@@]2(C)CCCCO2)cs1	299760967	QGAUMRUVCNDPDA-CQSZACIVSA-N	282.409	2.842	0	50	CFAA	
Cc1ccc(F)c(NC(=O)N2CCCC[C@H]2CO)c1	299793770	IIQKHZCPJFQMMO-NSHDSACASA-N	266.316	2.513	0	50	CFAA	
C[C@@H](NC(=O)c1nnc2n1CCCCC2)C1=CCCCC1	820723364	KVIKZWJWERINRL-GFCCVEGCSA-N	288.395	2.623	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNC(=O)c3ccc(O)nc3)[C@@H]1C2	584885667	JHSIWQGSCVTINY-KBPBESRZSA-N	286.375	2.900	0	50	CFAA	
CCN1CCCC[C@H]1c1nc(COC)nn1C(C)C	670456677	ANOMNVNZLGPENV-LBPRGKRZSA-N	266.389	2.552	0	50	CFAA	
CCOC1CCN([C@@H]2CCN(c3ccc(F)cc3)C2)CC1	670458911	UUGJFBUPSSHXQL-MRXNPFEDSA-N	292.398	2.905	0	50	CFAA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(c2ccnc(C)c2)C1	1548937999	RNSMMEDTOUKOHQ-CABCVRRESA-N	286.379	2.696	0	50	CFAA	
Cc1nccnc1[C@H](C)NC(=O)[C@H](C)c1cccs1	874664509	LEDOZSHIFAFSCJ-KOLCDFICSA-N	275.377	2.827	0	50	CFAA	
C[C@]1(c2nc(-c3ccc(OC(F)F)nc3)no2)CCCO1	1875290986	KWVVTIRNPNNZBE-CYBMUJFWSA-N	297.261	2.759	0	50	CFAA	
COc1c[nH]nc1NC(=O)c1cc(-c2ccccc2)co1	1875345002	RNDUFLVQNWSFDV-UHFFFAOYSA-N	283.287	2.931	0	50	CFAA	
COCCCC(=O)NCc1ccc(C(F)(F)F)cc1	38393445	QLZOWJNFLXSDSH-UHFFFAOYSA-N	275.270	2.748	0	50	CFAA	investigational
Cc1ccnc([C@H]2CCN(C(=O)c3c[nH]cc3C)C2)c1	408523194	PQBXOXGQVGPRPF-ZDUSSCGKSA-N	269.348	2.656	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CC[C@](C)(C(=O)OC(C)(C)C)C1	408520364	AZZKAQCMQVJUSD-INIZCTEOSA-N	292.379	2.517	0	50	CFAA	
C[C@H](CNC(=O)C1(C(F)F)CC1)Oc1cccc(F)c1	585089607	GKRVXROUUKNRKN-SECBINFHSA-N	287.281	2.755	0	50	CFAA	
CC[C@@H](NC(=O)c1coc(SC)c1)[C@H](O)C(C)C	585131764	FSDJEFSGHRNKHQ-ZYHUDNBSSA-N	271.382	2.527	0	50	CFAA	
C[C@@H](CC(=O)Nc1ccc[n+]([O-])c1)Cc1cccc(F)c1	585128026	PUUPJWHLYYUMNB-GFCCVEGCSA-N	288.322	2.667	0	50	CFAA	
Cc1nn(C)c(C)c1CNc1cc(F)cc(N(C)C)c1	585117115	RGDUMHONLIFKQO-UHFFFAOYSA-N	276.359	2.854	0	50	CFAA	
COC(=O)[C@H](NCc1cnc2ccsc2c1)C(C)C	170089696	MKRFDRLPLKTJMA-CYBMUJFWSA-N	278.377	2.584	0	50	CFAA	
CN(C(=O)c1cnccc1O)[C@@H]1CCc2ccccc21	170617892	SNGUFYGCBPLAOY-CQSZACIVSA-N	268.316	2.547	0	50	CFAA	
CCc1nnc(COc2ccc(-n3cc(C)cn3)cc2)o1	170604885	KIFUNRWFRMROTE-UHFFFAOYSA-N	284.319	2.705	0	50	CFAA	
CCO[C@@H](CNc1ncnc2[nH]ncc12)c1ccccc1	193394465	HNLBKBJMCCJSBC-ZDUSSCGKSA-N	283.335	2.543	0	50	CFAA	
C[C@H]1CN(c2nnc(C(F)F)s2)CC2(CCC2)O1	567230714	FDRGOBLTASVYJC-ZETCQYMHSA-N	275.324	2.624	0	50	CFAA	
C[C@@H](N[C@H]1CCCN(c2cccnn2)C1)C(C)(C)C(F)F	657917294	BYXZZPISZZQOBB-NEPJUHHUSA-N	298.381	2.715	0	50	CFAA	
Cc1ccc(NC(=O)NCCC[C@H]2CCOC2)cc1	96137943	CJZCMZPBVQYACF-ZDUSSCGKSA-N	262.353	2.933	0	50	CFAA	
CO[C@@H](CNC1CSCCSC1)c1cccs1	1506419557	FGXCZIKISJQQQZ-NSHDSACASA-N	289.491	2.874	0	50	CFAA	
COc1ccc(-c2onc(N3CCCC3)c2C(=O)O)cc1	1800412278	XAMLOPHIIXZLSU-UHFFFAOYSA-N	288.303	2.649	0	50	CFAA	
CCCN(CCC1=CCCCC1)c1nnc(CNC)o1	1772711765	WWKSFCBRZCKMRX-UHFFFAOYSA-N	278.400	2.896	0	50	CFAA	
COc1ccccc1-c1ccc(N2C[C@@H]3C[C@]3(C)C2)nn1	1772813955	CHYLEVJEUONYLV-YVEFUNNKSA-N	281.359	2.998	0	50	CFAA	
O=S(=O)(NCC1CCCCC1)c1cccs1	5769855	PGIBMMNNJQVQIK-UHFFFAOYSA-N	259.396	2.607	0	50	CFAA	
OCCC[C@@H]1Nc2ccc(Cl)cc2[C@H]2OCC[C@@H]12	201857545	CHIXKFISMKLHHP-JKOKRWQUSA-N	267.756	2.984	0	50	CFAA	
CCn1nccc1[C@@H](C)NC(=O)c1ccc2ccccc2n1	1857527518	DWTXZVPKGXRFSS-GFCCVEGCSA-N	294.358	2.942	0	50	CFAA	
C[C@@H](CCc1ccccc1F)C(=O)N1CCCC[C@H]1CN	237348782	HZHUJLMHYGMUEP-ZFWWWQNUSA-N	292.398	2.734	0	50	CFAA	
CO[C@H]1C[C@@H](N(C)C(=O)c2ocnc2C2CC2)C12CCC2	333960431	LCRRESTWEPGTFW-NEPJUHHUSA-N	290.363	2.582	0	50	CFAA	
CC1(C)C[C@@H]1NC(=O)N1CCC[C@H]1c1cccnc1	334600949	HIIWRXDEWCHSIM-STQMWFEESA-N	259.353	2.727	0	50	CFAA	
Cc1cc(Cc2nc(Cc3cccc(C)c3F)no2)no1	904150687	TZNLUWSZCCWYTE-UHFFFAOYSA-N	287.294	2.995	0	50	CFAA	
COc1ccc([C@@H]2CCCN2Cc2cnc(C)o2)nc1	934342080	VMMWJZQEOQNXQF-HNNXBMFYSA-N	273.336	2.724	0	50	CFAA	
COc1cnc(NCc2cnc(C(F)(F)F)s2)nc1	225429115	CHTBLDXMMLIUMW-UHFFFAOYSA-N	290.270	2.573	0	50	CFAA	
O[C@H](Cn1ccnc1)c1ccccc1C(F)(F)F	139730137	DDUPHPFKJFVXCR-LLVKDONJSA-N	256.227	2.636	0	50	CFAA	
C[C@H](c1ccccn1)N(C)Cc1cccc(C(=O)O)c1	263402190	ILJFEMFUBWFMMP-GFCCVEGCSA-N	270.332	2.973	0	50	CFAA	
Cc1ccc(C)c(C(=O)NC[C@H](C(=O)O)C2CCC2)c1	663149231	WTVOTOBTSVFPIK-AWEZNQCLSA-N	275.348	2.534	0	50	CFAA	
O=S(=O)(Cc1ccccc1Cl)N1CCCCC1	110954	FYMZPIUADONJTH-UHFFFAOYSA-N	273.785	2.656	0	50	CFAA	
O=S(=O)(c1cc(Br)cs1)n1cccc1	1857799382	ZHANWQRRYXURES-UHFFFAOYSA-N	292.179	2.549	0	50	CFAA	
CC[C@](C)(CN=c1[nH]cncc1-c1ccccc1)[C@@H](C)O	2325722913	SKJIXSKWLCURMS-CXAGYDPISA-N	285.391	2.775	0	50	CFAA	
O=C(OC[C@H]1C[C@@H](O)C1)c1cc2c(Cl)cncc2s1	2325761684	KGEHRQBPDLCPDU-OCAPTIKFSA-N	297.763	2.877	0	50	CFAA	
CC1CC(Cn2ncc3c(cc4n3CCCC4)c2=O)C1	2325770647	SAJIIEPGAWUSBE-UHFFFAOYSA-N	271.364	2.580	0	50	CFAA	
C=CC(=O)N1CCC(CSc2nc(C)cs2)CC1	2325890209	ATBGJBCFWQKKLC-UHFFFAOYSA-N	282.434	2.968	0	50	CFAA	
CCOc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1	38189	CJWZEJBAZIUQNX-UHFFFAOYSA-N	268.320	2.710	0	50	CFAA	
CCCCNC(=O)Nc1cc(OC)ccc1OC	2172110	ZLUWVTOJTJDMBY-UHFFFAOYSA-N	252.314	2.625	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)[C@@H]2CCc3ccccc32)CC1	2356142187	HUCZWSVAYSWYKL-IIAWOOMASA-N	273.376	2.790	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCCCC1	2837998	RXCYCZYUFXTZMP-UHFFFAOYSA-N	280.755	2.599	0	50	CFAA	
CC(C)(C)n1ccc(-c2ncnn2[C@@H]2CCCC[C@H]2O)c1	2356147486	YHZKKEPXUQSSNC-ZIAGYGMSSA-N	288.395	2.978	0	50	CFAA	
Cc1cc(N2CC[C@@]3(CCCOC3)C2)nc(C(C)C)n1	343142508	NYQSEGOSLPJJOP-INIZCTEOSA-N	275.396	2.915	0	50	CFAA	
CC(C)C(=O)Nc1ccc(Br)cc1C(=O)O	4506877	VABAKXPWFBTGHI-UHFFFAOYSA-N	286.125	2.742	0	50	CFAA	
CSc1nnc(NC(=O)c2ccccc2F)s1	6704387	NYBOLMDFXJNSJD-UHFFFAOYSA-N	269.326	2.651	0	50	CFAA	
CCc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1	6725647	BYWQZVHLOUARSV-UHFFFAOYSA-N	283.331	2.992	0	50	CFAA	
O=C1CC(c2ccccc2O)=Nc2ccccc2N1	100493585	HUFCCRRBLQYUTK-UHFFFAOYSA-N	252.273	2.855	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1	100795420	OXOGBBDZZKVSOW-ZNIXKSQXSA-N	291.322	2.820	0	50	CFAA	
Cc1csc(CCCNC(=O)N2CCCCCC2)n1	102575891	HCCPZTVENJNDMW-UHFFFAOYSA-N	281.425	2.970	0	50	CFAA	
COc1cccc(Cl)c1CN[C@@H]1CCCOC1	134784515	WCPCDFDHZVFQDO-SNVBAGLBSA-N	255.745	2.617	0	50	CFAA	
c1ccc2c(CCc3nc(-c4cnccn4)no3)c[nH]c2c1	20859223	YJPHQZUPQSQPMT-UHFFFAOYSA-N	291.314	2.793	0	50	CFAA	
CC/C=C(\C)CN1CC[C@@H](CNC(=O)C(C)(C)C)C1	67872342	RCBDBQRKSBJTAA-GUNGLEHYSA-N	266.429	2.827	0	50	CFAA	
Cc1c(F)ccc(F)c1I	66318953	CXVIGLRUTXFGIA-UHFFFAOYSA-N	254.017	2.878	0	50	CFAA	
Cc1ccc(C(=O)N(C)CCCc2nccn2C)cc1F	220433473	RPXVXUDIFXQJHC-UHFFFAOYSA-N	289.354	2.572	0	50	CFAA	
Cc1cc2ccccc2n1CCN[C@H](C)Cn1cccn1	67886632	CZSWZXAWNALSNC-CQSZACIVSA-N	282.391	2.825	0	50	CFAA	
C[C@H](c1ccccn1)N(C)Cc1ccc(-n2cncn2)cc1	65371794	KELDDCWUZOXMRE-CQSZACIVSA-N	293.374	2.855	0	50	CFAA	
Oc1cc(CC[C@H]2CCCCN2)cc(-c2ncccn2)c1	67712880	IQCPDMRMGGHUER-OAHLLOKOSA-N	283.375	2.924	0	50	CFAA	
O=C(O)c1cccn2cc(-c3ccc(F)cc3)nc12	1395461	XTLKFWWBAZNJJT-UHFFFAOYSA-N	256.236	2.839	0	50	CFAA	
COc1cccc(C2=NNC(=O)[C@@H](c3ccc(F)cc3)C2)c1	1397699	RHWDLLBJXKQQFL-OAHLLOKOSA-N	298.317	2.842	0	50	CFAA	
Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2O)cc1	1429492	JMQXUAPKLJLTIL-UHFFFAOYSA-N	271.272	2.651	0	50	CFAA	
CNC(=O)c1cc(-c2cccnc2OC)ccc1Cl	32551078	HLDZRDYUQYWABU-UHFFFAOYSA-N	276.723	2.770	0	50	CFAA	
O=C(N[C@H]1CCCOC1)c1ccc(N2CCCCC2)cc1	173391134	LCIVQOABKISQNW-HNNXBMFYSA-N	288.391	2.586	0	50	CFAA	
COc1ccc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)nc1	328593994	GRKPKFVZZDDBLM-CQSZACIVSA-N	297.314	2.546	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)NCCC[C@H]1CCOC1	219156226	GGFGGCURFPGLFH-NSHDSACASA-N	297.782	2.895	0	50	CFAA	
Clc1ccc(-n2cncn2)c(Br)c1	218308682	PYYVMIVXBKOUAR-UHFFFAOYSA-N	258.506	2.683	0	50	CFAA	
CC(C)Oc1nc(Br)nn1[C@@H]1CCCCO1	216628677	AKNZQSKHHKRCLA-QMMMGPOBSA-N	290.161	2.527	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)c1cc(C)c(F)cc1Cl	237121648	AMWIVOYQIIKVLL-JTQLQIEISA-N	284.762	2.612	0	50	CFAA	
C[C@@H]1C(=O)N(Cc2cccc(-c3ccccn3)c2)C(=O)N1C	334201205	NYMBLJGTIPRQJU-GFCCVEGCSA-N	295.342	2.531	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1	242338944	ZDSYDZSHCBRSOD-VNHYZAJKSA-N	289.375	2.784	0	50	CFAA	
Cc1cc(C)nc(N2CCC(CCCn3ccnc3)CC2)n1	340774387	GVKFHLJPHYAUSC-UHFFFAOYSA-N	299.422	2.987	0	50	CFAA	
Clc1ncnc2sc(I)cc12	138326155	CIDKBLUFACXVRN-UHFFFAOYSA-N	296.520	2.949	0	50	CFAA	
Cc1cc(C(=O)NCCSc2nnc(C)s2)c(C)o1	220627878	ZXAXRELDEGCVTP-UHFFFAOYSA-N	297.405	2.578	0	50	CFAA	
O=C1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)o2)CO1	40544860	NNIONFAZPQALBS-VIFPVBQESA-N	296.735	2.798	0	50	CFAA	
COc1ccc(-c2cc(N3CCCCC3)ncn2)cn1	426493306	VHWFGWZCEXENAL-UHFFFAOYSA-N	270.336	2.538	0	50	CFAA	
COc1ccc(-c2cnn(C)c2N)c2ccc(C)nc12	426677960	ZQQZQPWFKGSTFE-UHFFFAOYSA-N	268.320	2.535	0	50	CFAA	
CN1CCC(C2CCN(c3ccc(F)cn3)CC2)CC1	96153768	GBUYUTORWGERAU-UHFFFAOYSA-N	277.387	2.779	0	50	CFAA	
COC[C@@H]1CCCN(Cc2ccc(F)c(OC)c2)C1	93338094	DLCQFZKIMNQRPF-CYBMUJFWSA-N	267.344	2.693	0	50	CFAA	
COc1ccc(-c2cccc(-n3nc(C)cc3C)c2)nn1	96137119	QYQHXFCQIBCCPU-UHFFFAOYSA-N	280.331	2.955	0	50	CFAA	
Cc1ccc(-c2cc(-c3nc([C@H]4CCOC4)no3)[nH]n2)cc1	96148015	UWQNYDPVXLSBSB-LBPRGKRZSA-N	296.330	2.939	0	50	CFAA	
CCCc1cc(C(=O)N2Cc3ccccc3C2)[nH]n1	91364913	OEFMNQSCSHWSQL-UHFFFAOYSA-N	255.321	2.518	0	50	CFAA	
Cc1nc(NCc2csc(-c3cccs3)n2)n(C)n1	162451962	MHRMUVNVOHCJRF-UHFFFAOYSA-N	291.405	2.921	0	50	CFAA	
Cc1ncnc(N2CC(OCc3ccccc3F)C2)c1C	95357376	GNPSOJHMVYNEGX-UHFFFAOYSA-N	287.338	2.638	0	50	CFAA	
COc1ccc(N(C)C(=O)c2cncc(F)c2)cc1	622740082	NVMQMYCJKJAKLB-UHFFFAOYSA-N	260.268	2.506	0	50	CFAA	
C[C@H]1COC[C@@H](C)N1C(=O)[C@@H]1SCCc2sccc21	246843256	MNEKHHXHTXGGPH-GBIKHYSHSA-N	297.445	2.714	0	50	CFAA	
O=C(N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)C1(c2ccccc2)CC1	245736823	BLHMFTJVHPJEFJ-ARFHVFGLSA-N	297.398	2.792	0	50	CFAA	
CC[C@H]1CCN1C(=O)c1cnn(-c2ccccc2)c1COC	298011166	ZPYZYXPRGSGDFI-ZDUSSCGKSA-N	299.374	2.643	0	50	CFAA	
O=C1CCCN1CCN1CCCC[C@H]1c1cccc(F)c1	252487699	IACZLKFIBGVHIU-INIZCTEOSA-N	290.382	2.975	0	50	CFAA	
Cc1nc(C(C)C)sc1CNC(=O)C[C@H]1CCOC1	534648387	KYTXUZWCXBAMJI-LLVKDONJSA-N	282.409	2.618	0	50	CFAA	
Cc1noc(NC(=O)c2c[nH]nc2-c2cccs2)c1C	1940196060	HIPDWHFAOBXJQO-UHFFFAOYSA-N	288.332	2.995	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)Cc2ccccn2)c(C)s1	299777757	FPMHNXZBJPRSFU-VIFPVBQESA-N	275.377	2.575	0	50	CFAA	
CC(C)=CCC/C(C)=C/CNC(=O)c1cncn1C	299797662	PAFICPRUHABXOG-MDWZMJQESA-N	261.369	2.843	0	50	CFAA	
Cc1cnn(CCC(=O)N[C@H](C)C2=CCCCC2)c1	827989704	WSXADZVVZKFRBI-CYBMUJFWSA-N	261.369	2.587	0	50	CFAA	
CCCCS(=O)(=O)N[C@@H](CC)c1cccc(C)n1	822880502	WYTZJYQKEHNBPY-LBPRGKRZSA-N	270.398	2.561	0	50	CFAA	
CC(C)c1nc(=NCC2(COc3ccccc3)CC2)[nH]o1	584902193	LUNWUNHMQURHRL-UHFFFAOYSA-N	287.363	2.886	0	50	CFAA	
Cn1c(SCC(C)(C)CO)nnc1-c1cccs1	585145887	BYIDSTIJMJKORN-UHFFFAOYSA-N	283.422	2.654	0	50	CFAA	
O=C(N[C@H](c1ccc(F)cc1)c1ncc[nH]1)OC1CCC1	585135150	ZXFSGBKPFFFIAP-CYBMUJFWSA-N	289.310	2.917	0	50	CFAA	
O=C(NCCCC[C@@H]1CCCO1)c1ccc(Cl)cn1	670438176	PWCWANKDHFEHNM-GFCCVEGCSA-N	282.771	2.814	0	50	CFAA	
Cc1ccccc1C1(NC(=O)C[C@H]2CCOC2)CC1	584887242	QLLDZEVQWNEAIE-CYBMUJFWSA-N	259.349	2.527	0	50	CFAA	
COc1cnccc1[C@H](C)Nc1ccc2c(c1)nnn2C	1875284880	RZMOAANZHCPJGH-JTQLQIEISA-N	283.335	2.545	0	50	CFAA	
O=C(C[C@H]1Cc2ccccc2NC1=O)Nc1ccc(O)cc1	1875307667	IWKIDAFBJISLLT-GFCCVEGCSA-N	296.326	2.532	0	50	CFAA	
C=CC(=O)N[C@@H]1CCc2[nH]c3ccc(C)cc3c2C1	1875375090	QQMUFUFJNCSHMI-LLVKDONJSA-N	254.333	2.636	0	50	CFAA	
C[C@H](C[C@@H]1C=CCC1)NCCC(=O)N1CCCCC1	1775997328	BQPRFSQMGIBFAM-HUUCEWRRSA-N	264.413	2.723	0	50	CFAA	
CC1(C)C[C@H](NCc2nc(C(C)(C)C)n[nH]2)C(C)(C)O1	408395864	ODYKXBCZYAZNIL-JTQLQIEISA-N	280.416	2.538	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1C[C@@H]2CN(c3ccccc3)C[C@H]2C1	408521914	AIJBMDDFZRLRIA-GJZGRUSLSA-N	295.386	2.532	0	50	CFAA	
CC(C)C[C@@H]1OCCC[C@@H]1NC(=O)c1cc(C(C)C)[nH]n1	170599297	DXEWVEALBQQVDU-WFASDCNBSA-N	293.411	2.857	0	50	CFAA	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NC1CCN(C)CC1	195531202	URAQFXRFZPGAHH-KBMXLJTQSA-N	296.455	2.571	0	50	CFAA	
Cc1ccc(CN[C@@H](c2cnn(C)c2)C2(CO)CCC2)cc1	660605134	SNBGKLQDSJVJPW-KRWDZBQOSA-N	299.418	2.722	0	50	CFAA	
CC(C)N1CCCC[C@H]1COc1ccc(CCO)cc1	663994935	AWXUDOAJZAHHDR-INIZCTEOSA-N	277.408	2.863	0	50	CFAA	
c1ccc(C2CCC(NN3CCOCC3)CC2)cc1	97053538	ICLHZZGZTNGMAV-UHFFFAOYSA-N	260.381	2.550	0	50	CFAA	
Fc1ccc(-c2ccc(N3CCO[C@H](C4CC4)C3)nn2)cc1	1506404370	HHFGQVNSHBWILR-INIZCTEOSA-N	299.349	2.898	0	50	CFAA	
Cc1cc[nH]/c(=N\S(=O)(=O)c2ccc3ccccc3c2)c1	37582	FXNYHIFDIJZJPT-UHFFFAOYSA-N	298.367	2.766	0	50	CFAA	
CC(C)c1nc(CNc2ncc(Cl)cc2F)no1	1529112853	SHGJQVSDTIFPSE-UHFFFAOYSA-N	270.695	2.993	0	50	CFAA	
CC(C)(Oc1cc2c(cc1-c1cccnc1)CCO2)C(=O)O	1614423257	VBGUBPDEOZEBED-UHFFFAOYSA-N	299.326	2.926	0	50	CFAA	
CCCc1ccc([C@H](C)Nc2nnc(CNC)o2)cc1	1772708662	DXNUSXXOZNVQQA-NSHDSACASA-N	274.368	2.915	0	50	CFAA	
C[C@@H](O)c1ccc(-c2ccc(CNCCN(C)C)o2)cc1	19872359	RYBLYPBCPMQXOB-CYBMUJFWSA-N	288.391	2.651	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C(=O)c2ccn3nccc3c2)no1	1857733539	NTPHEGFPMIXWTH-HNNXBMFYSA-N	296.330	2.608	0	50	CFAA	
CCOc1cc(N2CCC[C@H](c3ccncc3)C2)ncn1	408523234	QIRQBDCRZQBUCX-AWEZNQCLSA-N	284.363	2.654	0	50	CFAA	
CC(C)Cc1ccccc1CNC(=O)NC[C@H]1CCCO1	624149746	VBRUMGMWKKKNEU-MRXNPFEDSA-N	290.407	2.863	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)N1CCC[C@H]1c1cccnc1	331461341	BJGKFMVRYHAVBP-AWEZNQCLSA-N	299.378	2.801	0	50	CFAA	
Cc1nccn1CCCN(C)C(=O)c1cccc2cc[nH]c12	130569665	UVORFXPQXMSNHF-UHFFFAOYSA-N	296.374	2.835	0	50	CFAA	
COc1cnc(C(=O)Nc2cccc(C(C)(F)F)c2)nc1	348865882	JXWYQSAVCVWGLM-UHFFFAOYSA-N	293.273	2.849	0	50	CFAA	
Cc1ccc(N2CCOC2=O)c(Br)c1	19093363	UVSAZZKXQHVWGI-UHFFFAOYSA-N	256.099	2.714	0	50	CFAA	in-vitro
C[C@H](NCc1ccc(O)nc1)[C@@H](c1ccccc1)N(C)C	585140471	FQNNRIRYQWMOHE-GUYCJALGSA-N	285.391	2.568	0	50	CFAA	
CC(C)Cc1ncc(NC(=O)c2cccc(C(=O)O)c2)cn1	910706607	BBQLUNPVXPANGS-UHFFFAOYSA-N	299.330	2.626	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)CCCC(=O)O)CC(C)(C)C1	1460403	OHKBGNMLVSGAOA-QWRGUYRKSA-N	255.358	2.572	0	50	CFAA	
COC[C@@H]1CCCN(C[C@@H](OC)c2ccccc2)C1	253393292	YZNGYNJFPLSVNR-GDBMZVCRSA-N	263.381	2.733	0	50	CFAA	
CC(C)c1nnc(N2CC[C@@](O)(c3ccccc3)C2)s1	670447955	IRWLXYZAWNALSN-HNNXBMFYSA-N	289.404	2.759	0	50	CFAA	
O=C(N1C[C@H]2CC[C@H]1C2)N1CCC2(CCOCC2)C12CC2	2325784033	VUUYFFGIGLHSGW-KBPBESRZSA-N	290.407	2.626	0	50	CFAA	
Cc1c(CNC(=O)c2cc(C)n(C(C)C)c2C)cnn1C	119648930	RNZUFBYOKCOBFL-UHFFFAOYSA-N	288.395	2.658	0	50	CFAA	
CCOc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1	94081	UFTIHDWDIDPBGV-UHFFFAOYSA-N	296.326	2.751	0	50	CFAA	
Cc1ccc(-c2nc3ccccc3n3nnnc23)cc1	174470	DICLPMMPIVWXCX-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	aggregator
COc1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1	299143	CICCEWDIWGWGTL-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
C[C@H](C(=O)c1ccccc1)S(=O)(=O)c1ccccc1	438275	LRPKMSDKSRIOQS-GFCCVEGCSA-N	274.341	2.732	0	50	CFAA	
CCc1cccc(OCC(=O)Nc2ccccc2C(=O)O)c1	2828015	SEKUQLMETIHABB-UHFFFAOYSA-N	299.326	2.965	0	50	CFAA	
OCCNCCCCCCOc1ccccc1Cl	2903025	OTLRBHFTVFVPLD-UHFFFAOYSA-N	271.788	2.861	0	50	CFAA	
O=C(c1cccc(OCc2ccccc2)c1)N1CCOCC1	4820760	WLVMMTGDSCIOOV-UHFFFAOYSA-N	297.354	2.738	0	50	CFAA	
O=C(N1C[C@H]2CC[C@H]1C2)C1(c2ccccc2)CCOCC1	137170502	SUZOQMARKIIDLD-HOCLYGCPSA-N	285.387	2.746	0	50	CFAA	
Cc1ccc([C@H](O)CN2CCC[C@H]2c2cnn(C)c2)cc1C	248152643	UTUTYAYTMYOUSK-ZWKOTPCHSA-N	299.418	2.907	0	50	CFAA	
Cn1cccc1C(=O)CN1CC[C@@H]2CCCC[C@H]2C1	248131439	NFNNGSVLJPULFU-KBPBESRZSA-N	260.381	2.720	0	50	CFAA	
O=c1[nH]c(N2CCCC2)nc2nccc(-c3ccsc3)c12	57531147	GZRMHKVFDWXTSO-UHFFFAOYSA-N	298.371	2.647	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccccc2)C1	10542827	WNSFLYVCUYPJMP-GASCZTMLSA-N	274.408	2.784	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccnc3c2ccn3C)o1	72481067	GOWDYNUBGPGBEU-UHFFFAOYSA-N	269.304	2.535	0	50	CFAA	
Cc1ccsc1-c1nc(CN2CCN[C@H](C)C2)c(C)o1	67755218	XXWYDNRKTPGLLW-LLVKDONJSA-N	291.420	2.814	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2cccc(N(C)C)c2)C1	67110335	TWKAMRWJTPCJHA-INIZCTEOSA-N	290.407	2.784	0	50	CFAA	
CC(=O)Nc1ccc(CN2CCN(C(C)C)[C@@H](C)C2)cc1	65419481	BBWGUIMMFKDRME-AWEZNQCLSA-N	289.423	2.560	0	50	CFAA	
O=C(O)c1cc(-c2ccc(Br)cc2F)[nH]n1	116929793	KMBUEMWPYVZZAZ-UHFFFAOYSA-N	285.072	2.677	0	50	CFAA	
Cc1ccc(NC(=O)CC2CC(C)(C)C2)cc1-n1cnnn1	428155451	CTHNHXWQHVOTOV-UHFFFAOYSA-N	299.378	2.736	0	50	CFAA	
O=C1N[C@@H](c2ccccc2)O[C@@H]1C(Cl)(Cl)Cl	71771151	PDYMIJXOWSDEJC-IONNQARKSA-N	280.538	2.570	0	50	CFAA	
Cc1cc(NC(=O)c2ccc(Oc3ncccn3)cc2)no1	72437752	JCQQYHBNNMYGFQ-UHFFFAOYSA-N	296.286	2.818	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)c1cccc(Cl)c1	262724037	XQHIYFUTGKJJKB-SKDRFNHKSA-N	281.739	2.519	0	50	CFAA	
CC(C)CNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C	35257828	ZCMVIGMRPBLHPC-NSHDSACASA-N	284.359	2.504	0	50	CFAA	
CC(C)(C)c1nc(N2CCC3(CCOCC3)CC2)no1	376460882	LBCQYTGCTJUUSA-UHFFFAOYSA-N	279.384	2.764	0	50	CFAA	
CN(CCc1ccnn1C)[C@@H]1CCCN(c2ccccc2)C1	241466170	NVFTWMLIRHOSIU-GOSISDBHSA-N	298.434	2.563	0	50	CFAA	
Cn1ccc(CN2CCC[C@H](Cc3ccccc3)C2)n1	378351294	ROTDSLYQMINQOR-MRXNPFEDSA-N	269.392	2.875	0	50	CFAA	
COc1c(F)cc(F)cc1I	139823609	DIIRJUUSLRZBBB-UHFFFAOYSA-N	270.016	2.578	0	50	CFAA	
Cc1ccc(NCN2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1	229827261	KZSCJDOWOFQAAA-NWANDNLSSA-N	286.375	2.786	0	50	CFAA	
COCc1cc(NC[C@@H]2CCOc3ccccc3C2)ncn1	97532822	OVWJSEGMFCAUER-CYBMUJFWSA-N	299.374	2.676	0	50	CFAA	
Cc1nc(C(=O)NC2[C@@H](C)CCC[C@@H]2C)c(C)o1	293741310	PFLFWSGLCKDCME-IUCAKERBSA-N	250.342	2.846	0	50	CFAA	
COCCc1nc(CCC(F)(F)F)n(-c2ccccc2)n1	95519691	WHHYKGCXZXBICO-UHFFFAOYSA-N	299.296	2.951	0	50	CFAA	
COc1c(C(F)(F)F)ccnc1Br	238342717	HHYFLARGJJVIKY-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
COc1cc(C)c(CN2CCC[C@H]2CCO)cc1C	97636734	GNSPIJCPPPIBKO-HNNXBMFYSA-N	263.381	2.659	0	50	CFAA	
CC(C)(C)c1cc(CN2CCC(c3cc[nH]n3)CC2)n[nH]1	97819514	GYAYGEJVQJVTID-UHFFFAOYSA-N	287.411	2.810	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccco1)N1CCO[C@@H](c2ccccc2)C1	247949296	SDPKVXLASCPVHU-BFYDXBDKSA-N	297.354	2.983	0	50	CFAA	
COCCSCC1CCN(C(=O)C(C)(C)C)CC1	181766811	YTMVZWZKMRLJPZ-UHFFFAOYSA-N	273.442	2.651	0	50	CFAA	
Cc1nc2ccc(C(=O)N(C)Cc3cc[nH]n3)cc2s1	346003327	QPERHKNCAGJZHU-UHFFFAOYSA-N	286.360	2.600	0	50	CFAA	
CO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1ccc(Cl)cc1)CC2	299781384	UXPSOPOBVNCTEA-HRCADAONSA-N	295.810	2.844	0	50	CFAA	
Clc1cccc(OC2CN(C[C@@H]3CCCCO3)C2)c1	825586596	NQYWIOMQTMSLLB-AWEZNQCLSA-N	281.783	2.972	0	50	CFAA	
CC[C@H](NC(=O)c1n[nH]c(C)c1Cl)c1cccc(C)n1	584897627	DSRVFNHBYCFOSN-JTQLQIEISA-N	292.770	2.956	0	50	CFAA	
COc1ccc([C@@H](C)N(C)C(=O)CCc2cn[nH]c2)cc1	863856904	SHOCUOMSFTZTKH-GFCCVEGCSA-N	287.363	2.571	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@@H]2c2nccs2)on1	1875261377	OWLCMSOJMZUPCR-SECBINFHSA-N	278.337	2.809	0	50	CFAA	
CCOc1cccc2ccc(NC(=O)C3CC3)nc12	1875276493	QXTDSHKJPPREGY-UHFFFAOYSA-N	256.305	2.982	0	50	CFAA	
CC[C@H](NC(=O)[C@@]1(F)CCCOC1)c1ccccc1OC	1875284898	SYNIAQAPIZMNQW-XJKSGUPXSA-N	295.354	2.781	0	50	CFAA	
O=C(NC1C2CCCC1CCC2)c1n[nH]c2ccc(O)cc12	1875344431	KQLAQQLYCACBSR-UHFFFAOYSA-N	299.374	2.967	0	50	CFAA	
CCNC(=O)c1cc(NC(=O)C2(C)CC2)ccc1Cl	952973716	DNBUPCMXWDZFOJ-UHFFFAOYSA-N	280.755	2.828	0	50	CFAA	
CC(C)SCCN(CCO)Cc1cccs1	1506396540	JOXIYFZHIWUWRA-UHFFFAOYSA-N	259.440	2.684	0	50	CFAA	
Cc1cc(-n2cccn2)ccc1CNC(=O)N(C)C(C)C	1414354953	QEOKTFBLWRUUCT-UHFFFAOYSA-N	286.379	2.731	0	50	CFAA	
C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCO[C@H](C(=O)O)C1	86805086	FHIOYIBMTSZDHE-WFASDCNBSA-N	291.391	2.831	0	50	CFAA	
O=C(Cn1nccn1)Oc1ccc2oc3ccccc3c2c1	170653929	RGESFEDGOKQECM-UHFFFAOYSA-N	293.282	2.783	0	50	CFAA	
C[C@@H]1CCCN(CCNC(=O)c2cc3sccc3[nH]2)C1	170610233	JDVVGROPTUTCIK-LLVKDONJSA-N	291.420	2.691	0	50	CFAA	
C[C@@H](c1ccccc1)N(C)C(=O)C(=O)NCc1ccccc1	170608107	ORSZOTRWWQZODG-AWEZNQCLSA-N	296.370	2.522	0	50	CFAA	
Cc1nn(C)c2ncc(-c3cc(C(F)(F)F)nn3C)cc12	585091941	SAKOYRSXPMPCTD-UHFFFAOYSA-N	295.268	2.696	0	50	CFAA	
Cc1ccc(F)c(CN2CCOCC(F)(F)C2)c1	585084718	ZMSDCGZVSFXWKY-UHFFFAOYSA-N	259.271	2.602	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@@]23CCCN(CC2)C3)C1	585132376	VHQQHFJVYRZYLF-ZBFHGGJFSA-N	296.480	2.607	0	50	CFAA	
CCC1=C(C(=O)Nc2nnc(CC)s2)CCCO1	189881262	YKADOBVJPFVXGJ-UHFFFAOYSA-N	267.354	2.514	0	50	CFAA	
CSC1(C(=O)N2CC[C@@H](Nc3ccccc3)C2)CC1	190286490	RJVVRIJVXRPZRV-CYBMUJFWSA-N	276.405	2.595	0	50	CFAA	
CC[C@@H](C)CC(=O)N1CCSC2(CCOCC2)C1	190344231	SSVROYPBGQTOJO-GFCCVEGCSA-N	271.426	2.547	0	50	CFAA	
O=C([C@@H]1[C@H]2CCC[C@H]21)N1Cc2cc(F)c(F)cc2C1	655315546	BQEPFZDSSJQNJU-YABSGUDNSA-N	263.287	2.853	0	50	CFAA	
C=CC(=O)N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1	888102333	WKJHUMFQDMKHPU-LBPRGKRZSA-N	285.265	2.791	0	50	CFAA	
CC(C)c1ocnc1C(=O)N(C)CC[C@H]1CCCCO1	1506417726	KTXCZCATYXABIW-GFCCVEGCSA-N	280.368	2.829	0	50	CFAA	
Cc1ccc(OC2CCN(CCc3nccn3C)CC2)cc1	1506402327	WVZFYHKDHYZLFS-UHFFFAOYSA-N	299.418	2.814	0	50	CFAA	
CO[C@H]1CCCN(CC(=O)Nc2ccc(Cl)c(C)c2)C1	1529092561	VCMUJWOSZQUWCR-ZDUSSCGKSA-N	296.798	2.698	0	50	CFAA	
O=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1	443031	CHMDQNZKIQNYDP-CMDGGOBGSA-N	283.356	2.608	0	50	CFAA	
CN(C)CCNCc1ccc(-c2ccccc2F)o1	19872350	BMDQCCJNIOFSDO-UHFFFAOYSA-N	262.328	2.737	0	50	CFAA	
COCc1nn2cc(-c3ccc(F)cc3)nc2s1	5182401	JNYDSLMHUDRYFP-UHFFFAOYSA-N	263.297	2.743	0	50	CFAA	
CC(C)CCC[C@H]1CN(c2ccnc(CO)c2)CCO1	14980376	XRKHPMDMISFPRQ-INIZCTEOSA-N	278.396	2.605	0	50	CFAA	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1	12915203	NITVFCHFLCNXGE-CYBMUJFWSA-N	288.391	2.910	0	50	CFAA	
O=C(Cc1cccc(Br)c1)N1CCCC1	15021613	FAWHDSQLJDVROW-UHFFFAOYSA-N	268.154	2.614	0	50	CFAA	in-vitro
CN(C(=O)[C@@H]1CC=CCC1)[C@@H](C(=O)O)c1ccccc1	584908014	DFBLSHAZNNDITO-ZIAGYGMSSA-N	273.332	2.627	0	50	CFAA	
CCOC(=O)CCNc1ccc(Br)cc1	33413833	ISYBBDHVVYSYCS-UHFFFAOYSA-N	272.142	2.814	0	50	CFAA	
COc1csc(C(=O)N2CCCC[C@H]2CCC(=O)O)c1	161922636	WDKCLFXSEQSZKN-JTQLQIEISA-N	297.376	2.616	0	50	CFAA	
Cc1nnc(SCC(=O)N(C)c2ccccc2)s1	82530	RVXNWAVDVSYJQP-UHFFFAOYSA-N	279.390	2.602	0	50	CFAA	
CC(C)c1cc(CN[C@H](C)c2nc(C(=O)O)cs2)on1	2325788105	MNIYUNYOUQEUFG-MRVPVSSYSA-N	295.364	2.804	0	50	CFAA	
O=C(Nc1cc2cc[nH]c2cn1)Nc1c[nH]nc1C1CC1	2325840723	NEZVWWCNXCRWGL-UHFFFAOYSA-N	282.307	2.807	0	50	CFAA	
Fc1ccc(F)c(NCn2nnc3ccccc32)c1	31582	NCYKEJOUNOPSOW-UHFFFAOYSA-N	260.247	2.779	0	50	CFAA	
Cc1ccnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1	419516	YGOQLSRQXKGTQO-LBPRGKRZSA-N	299.399	2.855	0	50	CFAA	
O=C(Nc1ccc2c(c1)COC2=O)c1cccc(F)c1	897567	KWJDZHBANFVNRM-UHFFFAOYSA-N	271.247	2.748	0	50	CFAA	
C[C@H]1CCCN(C[C@H](O)COc2ccc(Cl)cc2)C1	4144219	OBVOCZTXJINSPD-JSGCOSHPSA-N	283.799	2.812	0	50	CFAA	
CC(C)CN(CC(C)C)C(=O)[C@H]1CC(=O)N(C(C)(C)C)C1	6697438	TZLAXYMOWGRVKH-AWEZNQCLSA-N	296.455	2.774	0	50	CFAA	
O=S(=O)(Nc1ccc2c(c1)OCCO2)C1CCCCC1	10315229	CCSACWBOGCYFMG-UHFFFAOYSA-N	297.376	2.532	0	50	CFAA	
CC(C)(C)CC[C@@H](CO)Nc1cc(N2CCCC2)ncn1	343059095	ATJNWPJIEQDFFM-ZDUSSCGKSA-N	292.427	2.676	0	50	CFAA	
CC[C@H](CO)N(Cc1ccsc1)Cc1ccc(CO)o1	55413643	DZRSCJSDLFICRG-CYBMUJFWSA-N	295.404	2.607	0	50	CFAA	
O=C1Nc2c(ccc(Cl)c2Cl)C12OCCCO2	8019806	HXLXZVWHEKENSF-UHFFFAOYSA-N	274.103	2.535	0	50	CFAA	
CC1(C)CCCN1Cc1cc2ccccc2[nH]c1=O	171924993	BMCHDHSUVJGORO-UHFFFAOYSA-N	256.349	2.903	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N1C[C@H]2[C@H](CN(C)C)[C@H]2C1	102115008	QMANUFJNYAKTCK-QKDCVEJESA-N	290.407	2.591	0	50	CFAA	
CC1CCN(C(=O)c2cccc(NC(=O)C3CC3)c2)CC1	20112943	NWLHCAXZBVPSNE-UHFFFAOYSA-N	286.375	2.907	0	50	CFAA	
CCS(=O)(=O)CCSc1ccnc2ccccc12	118176699	KRXFGOYTMWLXKP-UHFFFAOYSA-N	281.402	2.762	0	50	CFAA	
CC(=O)NCc1ccc(C(=O)N[C@H]2CC[C@H](C)CC2)s1	250889612	CGQGKCKYBSWDGU-UMSPYCQHSA-N	294.420	2.693	0	50	CFAA	
Cc1cccc(NC(=O)N2C[C@@H]3CN4CCCC[C@H]4[C@H]3C2)c1	252505351	LJCQJMNXAZJMSS-XIRDDKMYSA-N	299.418	2.943	0	50	CFAA	
Cc1ccnc(NC(=O)c2cnn(CC(C)C)c2C)c1	159036017	JSUOIFMUXRVVRC-UHFFFAOYSA-N	272.352	2.803	0	50	CFAA	
Cc1cccc(-c2ccc(N3CCC(C(=O)O)CC3)nn2)c1	32920044	ABBZKRJODFHUIV-UHFFFAOYSA-N	297.358	2.753	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(c2cccc(OC)c2)CC1	262346852	GUUAQZGWEUFUQO-HNNXBMFYSA-N	277.364	2.738	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CCO3)cn1	218956594	HPSIWRLVULSHPM-GFCCVEGCSA-N	282.343	2.816	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)c2cc3ccc(C)cc3nc2C)C1	179006239	WQPXIDBMJGSSDP-AWEZNQCLSA-N	297.402	2.533	0	50	CFAA	
Cc1cc(-c2nnn(CC[C@H]3CCCC3=O)n2)ccc1F	178508803	LSQOMYHTIMKQRQ-LLVKDONJSA-N	288.326	2.547	0	50	CFAA	
Cc1ccc(-n2c(C)c(C)c3c(NCCO)cnnc32)cc1	44928678	QCIFNPYKZLGOSH-UHFFFAOYSA-N	296.374	2.750	0	50	CFAA	
c1cc(CNC2CCCCC2)cc(N2CCOCC2)c1	293002758	OYKKECIBDCHRSY-UHFFFAOYSA-N	274.408	2.946	0	50	CFAA	
Cn1nccc1-c1cccc(-c2ccc(CC(N)=O)cc2)c1	96159803	KPLHZYDXNJQBMJ-UHFFFAOYSA-N	291.354	2.782	0	50	CFAA	
Cc1ccc2nc(CN3CC[C@](C)(O)C(C)(C)C3)cn2c1	91965636	YMYFDCSXRXSXNJ-KRWDZBQOSA-N	287.407	2.626	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1	238072328	OUOOKASSOMMUTF-JHJVBQTASA-N	293.750	2.519	0	50	CFAA	
Cc1n[nH]cc1-c1c(C(C)(C)C)nc2ncccn12	96133217	TUDYVKGGNMIJJS-UHFFFAOYSA-N	255.325	2.725	0	50	CFAA	
CCc1ccc(C(=O)N2CC[C@](C)(O)C(C)(C)C2)s1	91876636	OCRZILSQMVYUOJ-HNNXBMFYSA-N	281.421	2.934	0	50	CFAA	
CCOC(=O)c1nn(CC)c2c1CCC(C)(C)C2	145548197	QMZPTTLXOMMCHG-UHFFFAOYSA-N	250.342	2.595	0	50	CFAA	
CN(C(=O)c1cccc(C=O)c1)c1cccc(F)c1	142743320	ZBEMVEQFSWCODH-UHFFFAOYSA-N	257.264	2.915	0	50	CFAA	
C[C@@H](C1CCN(c2ccc(F)cn2)CC1)N1CCCC1	95391816	UDSDFVUDZCKJIZ-ZDUSSCGKSA-N	277.387	2.921	0	50	CFAA	
CN(Cc1ccoc1)C[C@@H]1CC(c2ccccc2)=NO1	243893242	APRVNPVWJXRAQJ-HNNXBMFYSA-N	270.332	2.905	0	50	CFAA	
Cc1nc(C)c(CC(=O)NCCCC[C@H]2CCCO2)s1	827861846	UQVDAMKFWQJNBK-ZDUSSCGKSA-N	296.436	2.768	0	50	CFAA	
CN1CCC2(CCN([C@H]3CCN(c4ccccc4)C3)CC2)C1	584885333	MCBOZNFRQWWWCC-SFHVURJKSA-N	299.462	2.683	0	50	CFAA	
CC[C@@H](CN(C)C)n1cnc2c(C)c(C)ccc2c1=O	584903182	BOSWTLBBVSRRRP-ZDUSSCGKSA-N	273.380	2.526	0	50	CFAA	
CCCNC(=O)c1cccc(CN[C@H](C)c2ncco2)c1	863982609	VQPYPEPPKMLJPV-GFCCVEGCSA-N	287.363	2.665	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCOC3(CCC3)C2)c2n[nH]cc2c1	269034365	ITJJQIFBBQPHAX-CYBMUJFWSA-N	299.374	2.703	0	50	CFAA	
Cc1cccc2c(CCNC(=O)N3CCCC3)cn(C)c12	1875291013	LNGQUXTZMRLRAV-UHFFFAOYSA-N	285.391	2.835	0	50	CFAA	
Cc1noc(Cc2ccc(NC(=O)C3[C@H]4CCC[C@H]34)cc2)n1	885611951	ISHPEZPDGFZZHV-KBPBESRZSA-N	297.358	2.953	0	50	CFAA	
CC[C@@]1(O)CCCN(C(=O)c2cc(Cl)c(O)cc2C)C1	1775998988	MBDUFYIOBFVEKD-OAHLLOKOSA-N	297.782	2.731	0	50	CFAA	
CS(=O)(=O)c1ccc(Br)cc1Cl	90549064	QOIHZAYTOAGCNP-UHFFFAOYSA-N	269.547	2.506	0	50	CFAA	in-vitro
CN(C)C/C=C/C(=O)N[C@@H]1c2ccccc2CCC1(C)C	269843508	NCLMCQZXHALQRO-PYUISTEWSA-N	286.419	2.934	0	50	CFAA	
CN(c1ccccc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1	270672439	XLLYQXNCAPXGOJ-QZTJIDSGSA-N	288.435	2.891	0	50	CFAA	
COc1cccc(C(=O)N2C[C@@H](C3CC3)[C@H]2C2CC2)c1	408520785	WYZQOMWXJRHWFK-JKSUJKDBSA-N	271.360	2.956	0	50	CFAA	
CC(C)C1(CNC(=O)c2c(F)ccnc2F)CC1	408518165	VWTLPTLLMIDDHU-UHFFFAOYSA-N	254.280	2.526	0	50	CFAA	
CC(C)Cc1cc(C(=O)O[C@H]2CCc3cccnc32)[nH]n1	170609434	NIMYOVYIRAWQLM-AWEZNQCLSA-N	285.347	2.848	0	50	CFAA	
C[C@@H]1OCC[C@@]12CN([C@H](C)c1ccccc1)CCO2	280348904	IEGMFNHXAZMZLV-IJEWVQPXSA-N	261.365	2.627	0	50	CFAA	
O=C(c1cc2cc(Cl)ccc2o1)N1Cc2c[nH]nc2C1	646346794	BXMJZTNNMNRJJM-UHFFFAOYSA-N	287.706	2.965	0	50	CFAA	
Cn1ncc2c1CCC[C@H]2N[C@H]1C[C@@H]2CCCC[C@@H]21	712386027	KZODDFYIKVJCRS-VIRABCJISA-N	259.397	2.966	0	50	CFAA	
COc1ccc([C@@H]2C[C@H](C)CN2CCC2OCCO2)cc1	195565960	GMNKJOBJMRGVCS-BBRMVZONSA-N	291.391	2.841	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1cccc3c1CCC3)C2	570178009	RMWDPIUDXWCAIN-HFBAOOFYSA-N	299.370	2.501	0	50	CFAA	
CCCC(C)(C)C(=O)N[C@@H]1COC[C@H]1Cc1ccncc1	1704352050	WMWHJROZVWDACA-HUUCEWRRSA-N	290.407	2.582	0	50	CFAA	
CCC[C@H]1CN(CCc2ccccc2)C[C@@H]1N(C)C	216343309	HSJHMBCIZZRGTK-IRXDYDNUSA-N	260.425	2.891	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3ccc(C)cn3)C[C@@H]21	1704329260	PHLSKVOILLGSAJ-IJEWVQPXSA-N	260.381	2.767	0	50	CFAA	
OCC1(CNC[C@H](O)c2ccc3ccccc3c2)CCC1	1614423294	GSQBJMRMTVWASQ-KRWDZBQOSA-N	285.387	2.625	0	50	CFAA	
COC(=O)c1cccc(-c2ccc(C(=O)O)cc2)c1	16083102	XROWUYGBGYJQON-UHFFFAOYSA-N	256.257	2.838	0	50	CFAA	in-vitro
CCOC(=O)c1cnc2c(C)c(-c3ccccc3)nn2c1O	5686452	SCGYROUCXUKJRU-UHFFFAOYSA-N	297.314	2.587	0	50	CFAA	
O=C(O)c1cc(Cl)cc(I)c1	2567836	LFLGQMGSWYRAMO-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	in-vitro
CC(C)[C@H]1CCN1C(=O)C(C)(C)c1ccc2c(c1)OCO2	497908908	FSHSZIMWFZYNAO-CYBMUJFWSA-N	289.375	2.950	0	50	CFAA	
c1ccc(CN2CCC(N[C@H]3CCSC3)CC2)cc1	757851	FVZSWYBJWJQBOE-INIZCTEOSA-N	276.449	2.746	0	50	CFAA	
CC[C@H](C)[C@@H](CO)N[C@H](C)Cc1ccc(F)cc1	32529838	XMWITFRDNMQRIN-YWPYICTPSA-N	253.361	2.753	0	50	CFAA	
COc1nc(Nc2ccc(C(C)C)cc2)nc(OC)n1	64454	HWMLVDDPYXCXLQ-UHFFFAOYSA-N	274.324	2.756	0	50	CFAA	
CC(C)O[C@H](C)c1nnc2n1Cc1ccccc1CC2	2100534763	XPLMMDDGVZAQPC-GFCCVEGCSA-N	271.364	2.911	0	50	CFAA	
Cn1cc(CCN(C)[C@H]2C[C@H](c3ccccc3)C2)cn1	2325771965	GKJXGOXXJIHJRR-QAQDUYKDSA-N	269.392	2.841	0	50	CFAA	
COc1ccc(-c2cn(-c3cccnc3F)nn2)cc1F	2325818296	OQEGZYKKMWLRRF-UHFFFAOYSA-N	288.257	2.616	0	50	CFAA	
COc1cc2c(-c3cc4ncn(C)c4cn3)cn(C)c2cn1	2325862913	NEBUIQZCPUSNJC-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
NC(=O)CSC(c1ccccc1)c1ccccc1	9766	HCRQRIFRHGPWBH-UHFFFAOYSA-N	257.358	2.995	0	50	CFAA	
CCOc1c(O)cc2c(C)cc(=O)oc2c1OCC	300808	KDMRFWVUDDLJJT-UHFFFAOYSA-N	264.277	2.604	0	50	CFAA	
COc1ccc2cc(Br)ccc2c1CC(N)=O	453239	ZAHVXHDFXDBRHL-UHFFFAOYSA-N	294.148	2.639	0	50	CFAA	
Cn1nc(-c2cccc(Cl)c2)c(Cl)cc1=O	1529083	VMVNHTWTVARXAO-UHFFFAOYSA-N	255.104	2.754	0	50	CFAA	
COc1ccc(OCCNCc2ccccc2)cc1	2555590	PQXVVWVAONGGBU-UHFFFAOYSA-N	257.333	2.864	0	50	CFAA	
CC1(C)CC(NC(=S)NC2CCCC2)CC(C)(C)N1	2835668	SKDZBFUBEUSUNI-UHFFFAOYSA-N	283.485	2.702	0	50	CFAA	
COCCNCCOc1c(Cl)cccc1Cl	2932581	FEOIIPBICXQDRA-UHFFFAOYSA-N	264.152	2.608	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	4614604	UHGDQZODMMRLAZ-NDBYEHHHSA-N	267.369	2.572	0	50	CFAA	
Cc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1	4805872	RFADHNFIEZNHCV-UHFFFAOYSA-N	254.255	2.834	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1	6213006	NBYFHVJOHIUSPW-HNNXBMFYSA-N	254.333	2.504	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1	6700082	AIUDQWYMCPFQSG-GFCCVEGCSA-N	267.394	2.724	0	50	CFAA	
C[C@@]1(C(=O)n2nnc3ccccc32)C[C@H]2C=C[C@H]1C2	100926675	IRLWUTSOOAFSNY-ZIBATOQPSA-N	253.305	2.674	0	50	CFAA	
COC(=O)c1ccc2ncc(Br)cc2c1	116841684	IQKJYNVCQVDCOU-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
O=C(NCc1ccccc1-n1ccnc1)[C@@H]1C[C@@H]2C=C[C@H]1C2	67758016	NCDBEFQGJHBNEN-IJEWVQPXSA-N	293.370	2.701	0	50	CFAA	
CC(=O)c1c(C)cc(C)c(CN2CC[C@@H](CN)C2)c1C	67784532	XLQSXRRTHLXQSR-HNNXBMFYSA-N	274.408	2.595	0	50	CFAA	
CCc1cc(OCCCCN2CCNCC2)ccc1Cl	20272587	KKPSMIPCKGGNBA-UHFFFAOYSA-N	296.842	2.967	0	50	CFAA	
CCN(Cc1cccc2c1OC(C)(C)C2)C[C@@H](C)O	348736890	AXDLNBSQQZKUQP-GFCCVEGCSA-N	263.381	2.603	0	50	CFAA	
CN1CCN(CCOc2cccc(C(C)(C)C)c2)CC1	20652636	ZFTNQADGADLWMF-UHFFFAOYSA-N	276.424	2.610	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)c1ccc(-c2ccn[nH]2)cc1	65370782	QXLNNSHHJCONIB-AWEZNQCLSA-N	267.332	2.867	0	50	CFAA	
O=C(N[C@@H]1CCN2CCC[C@@H]12)c1occc1-c1ccccc1	229374123	CIMMISOHPHCQOA-CVEARBPZSA-N	296.370	2.913	0	50	CFAA	
CCOc1ccc(C)cc1S(=O)(=O)Nc1ccncc1	36636294	JHDWGOZEPBNAON-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O	1794675	IMVRTWAAJBWKPG-HNNXBMFYSA-N	297.358	2.657	0	50	CFAA	biogenic
NNc1nc(-c2ccc(Br)cc2)cs1	2379983	CFLQHGRDWHUIIJ-UHFFFAOYSA-N	270.155	2.858	0	50	CFAA	
CC(=O)c1nnn(Cc2ccc(Br)cc2)c1C	3884542	GQAPHZQIEJZSOW-UHFFFAOYSA-N	294.152	2.600	0	50	CFAA	
Cc1cccc(N2CCN(CCCn3ccnc3C)CC2)c1	124773325	FTMFRIQOZSZRDZ-UHFFFAOYSA-N	298.434	2.712	0	50	CFAA	
O=C(O)C[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	71771968	HLSZHIPUHSJCLM-AWEZNQCLSA-N	270.284	2.997	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@@H](N)[C@@H](C)CC)s1	155252910	YGRBXSLXVVZPQC-ONGXEEELSA-N	284.429	2.583	0	50	CFAA	
COc1ncccc1C(=O)NC1(c2ccccc2F)CC1	126852644	GGVQQOGVQIQAAR-UHFFFAOYSA-N	286.306	2.648	0	50	CFAA	
Cc1cccnc1NC(=O)[C@H](C)Oc1ccccc1	37867395	WFDBJFPWRYJBMW-LBPRGKRZSA-N	256.305	2.796	0	50	CFAA	
Cc1ccc(-n2ccnc2-c2cc3n(n2)CCCNC3)cc1	72420520	ODWRLJOFEICOMD-UHFFFAOYSA-N	293.374	2.538	0	50	CFAA	
CCCn1ccnc1CN(Cc1nccs1)C1CC1	215445218	JITSOKHLFJXHDF-UHFFFAOYSA-N	276.409	2.914	0	50	CFAA	
O=C([C@@H]1C[C@]12CCNC2)N1CCCC2(CCCCC2)CC1	335054900	PGWPOACVVCQGLP-YJBOKZPZSA-N	290.451	2.949	0	50	CFAA	
CCN(CC)CCNC(=O)c1c(C)c(C)cc(C)c1C	71772744	QJDSDZQQLPTOIM-UHFFFAOYSA-N	276.424	2.992	0	50	CFAA	
CC(=O)c1cc(CN(C)CCCc2nccn2C)cs1	215456749	JQBRRXCOBHHIFS-UHFFFAOYSA-N	291.420	2.749	0	50	CFAA	
Cc1cccc(O[C@H](C)CNC2CCC(C(=O)O)CC2)c1	263395961	GNYFOUAGCKVNOM-WLYUNCDWSA-N	291.391	2.995	0	50	CFAA	
C[C@@H](C(=O)N1CCc2c([nH]c3ccccc23)C1)n1cccn1	89362493	IXMBPOAEDMJXCZ-LBPRGKRZSA-N	294.358	2.510	0	50	CFAA	
O=C(c1ocnc1C1CC1)N1CCCC2(CCOCC2)C1	289650365	XZKVHPCHUDDKLO-UHFFFAOYSA-N	290.363	2.585	0	50	CFAA	
COCCOc1ccc(-c2ccc(NC3CC3)nn2)cc1	97815547	QERQDYWDFCWAKR-UHFFFAOYSA-N	285.347	2.743	0	50	CFAA	
c1cc(-c2ccc(-c3nc([C@@H]4CCOC4)no3)cc2)n[nH]1	96165700	GBJMCMAZJYZEEU-GFCCVEGCSA-N	282.303	2.631	0	50	CFAA	
CCCc1nnc(N2CCC(C3CCN(C)CC3)CC2)o1	95379994	YYPXQFWSYZCQQO-UHFFFAOYSA-N	292.427	2.580	0	50	CFAA	
Cc1ccnc(N[C@H](C)Cc2ccc(N(C)C)cc2)n1	95388700	OFWOYEZGVSIGIB-CYBMUJFWSA-N	270.380	2.894	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1Nc1nnnn1-c1ccccc1	239667167	BPFDMCDSJFPSCR-MBNYWOFBSA-N	271.368	2.899	0	50	CFAA	
COCc1ccc2ccccc2c1[C@H]1CCN[C@H]1C(=O)O	261361170	XLTCQXGEQZHOOV-GDBMZVCRSA-N	285.343	2.516	0	50	CFAA	
COc1ccc(-c2cnn([C@H](C)C(=O)O)c2)cc1C	534653010	CUUATFAXBRZTTD-SNVBAGLBSA-N	260.293	2.513	0	50	CFAA	
Cc1nc(C(C)C)sc1CNC(=O)Cc1cccnc1	299776511	CPIQTUBSJYEGBL-UHFFFAOYSA-N	289.404	2.829	0	50	CFAA	
CC(C)C1CCC(N)(CNC(=O)NC(C)(C)C)CC1	725255122	SVVOMGIMNAJUSP-UHFFFAOYSA-N	269.433	2.628	0	50	CFAA	
Cc1[nH]c2c(C(=O)N(C)CCn3ccnc3)cccc2c1C	584884600	GIBFEVFVDZUOSH-UHFFFAOYSA-N	296.374	2.753	0	50	CFAA	
Cc1cc(C)c(CN(C)C[C@H]2CCCN2C)c(C)c1CO	584894418	QQSBTSQDGSKPEM-MRXNPFEDSA-N	290.451	2.630	0	50	CFAA	
Cc1ccc(N2CCN(Cc3ncc(C)[nH]3)CC2)c(C)c1	862418361	OVKUGTDRNKVIIB-UHFFFAOYSA-N	284.407	2.657	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)C[C@@H]1CCOC1	670460459	HBVFNOKVZSMSOZ-ZDUSSCGKSA-N	284.359	2.586	0	50	CFAA	
C[C@H]1CCC[C@@H](NC(=O)Nc2cnn(C)c2Cl)C1	874434935	HTZRRQDWOPZELF-DTWKUNHWSA-N	270.764	2.774	0	50	CFAA	
O=C(NC1CC1)c1cc2c(Cl)c(F)ccc2[nH]1	1875268517	AHLUXCYERWQGLE-UHFFFAOYSA-N	252.676	2.853	0	50	CFAA	
CCN(C)[C@@H]1CCN(C(=O)c2scc(C)c2Cl)C1	888093307	WDJVMZDOOZKGGN-SNVBAGLBSA-N	286.828	2.876	0	50	CFAA	
Fc1cc([C@@H]2CNCCO2)c(Cl)cc1Cl	37735194	FLADAOLOZKSSFB-JTQLQIEISA-N	250.100	2.793	0	50	CFAA	in-vitro
Cc1nc2c([nH]1)C[C@@H](C(=O)Nc1ccc3c(c1)CCC3)CC2	408513937	MMEAWGXKKZZJJG-AWEZNQCLSA-N	295.386	2.950	0	50	CFAA	
Fc1ccc(CN2CCN(Cc3ccco3)CC2)cc1	19781911	GILCTYYOKJOMRN-UHFFFAOYSA-N	274.339	2.737	0	50	CFAA	
COc1ncccc1NCc1cccc2cn[nH]c12	170595146	HNMQPXRBLINRIC-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
O=C(O[C@H]1CCOC1)c1cnc(Cl)c(C2CC2)c1	170609468	JQNQNSVHLMKNDE-JTQLQIEISA-N	267.712	2.558	0	50	CFAA	
Cc1cccc(OC(=O)C[C@@H](C)N2CCCCC2=O)c1	170619559	SGGPSVKBAYSKSO-CYBMUJFWSA-N	275.348	2.692	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)c2cc(F)cnc2O)C1	585114129	MREDOLASYKWIGM-NSHDSACASA-N	298.383	2.674	0	50	CFAA	
Cc1cncc(CN2CCO[C@H](c3cccc(O)c3)C2)c1	189929569	RZNAMOPRJUDTCQ-KRWDZBQOSA-N	284.359	2.669	0	50	CFAA	
O=C([C@@H]1CCOC1)N1CCCC2(CCCCC2)CC1	190654179	HRYCFCIEJYVPFQ-CQSZACIVSA-N	265.397	2.986	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCOC[C@H]1c1nc(C)no1	192974272	JNAWXRILAXOVCN-ISBHARSQSA-N	299.374	2.855	0	50	CFAA	
Cc1ccc(CN(C)Cc2ncccc2C(=O)O)s1	652409311	GQFVRVRKDIZLOO-UHFFFAOYSA-N	276.361	2.782	0	50	CFAA	
Cc1noc(NC(=O)[C@H](C)Oc2cccc3ccccc23)n1	195440381	JYEQUUCCSCCFBH-JTQLQIEISA-N	297.314	2.937	0	50	CFAA	
CC[C@H](NC(=O)N1CCC[C@@H](OC2CCC2)C1)C(F)F	656115767	CNAUKWYXYKWESE-NEPJUHHUSA-N	290.354	2.773	0	50	CFAA	
Brc1cncc(CN[C@@]23CCC[C@@H]2C3)c1	657549636	FCTDEIAHOWYHNB-ZYHUDNBSSA-N	267.170	2.876	0	50	CFAA	
CCCc1cnc(C)nc1NCc1cnc(SC)n1C	1506399599	BCUIKOJHAYSURO-UHFFFAOYSA-N	291.424	2.805	0	50	CFAA	
O=C(/C=C/c1ccco1)Nc1ccc(C(=O)O)cc1	194173	VOBRYCYGSGTMOM-BQYQJAHWSA-N	257.245	2.630	0	50	CFAA	
C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)c1cnc[nH]1	1857683967	SYPZDJQFDSHCMA-QMMMGPOBSA-N	283.253	2.920	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N[C@@H](C)[C@@H]2CCCO2)c1	609561	LCVYOUBPEWAPMP-HZMBPMFUSA-N	276.336	2.578	0	50	CFAA	
O[C@H]1CCC[C@@H]1n1ccnc1-c1ccc(Cl)cn1	1875243557	MCJMGZJFXXFRLZ-RYUDHWBXSA-N	263.728	2.684	0	50	CFAA	
C=CC(=O)N(Cc1cccc(F)c1Cl)c1cnn(C)c1	1875388651	KHRMACXLZQAFCC-UHFFFAOYSA-N	293.729	2.932	0	50	CFAA	
CC[C@H]1CCN1C(=O)c1cc2ccccc2n1CCOC	1615060203	ZYYCCXGMRLOWQF-AWEZNQCLSA-N	286.375	2.912	0	50	CFAA	
CC1=CC[C@H]2CN(c3cc(N4CCCC4)cnn3)C[C@H]2C1	1616118271	PYBNSSSTTLJKNC-LSDHHAIUSA-N	284.407	2.869	0	50	CFAA	
Cc1cc(C)c(CNc2nnc(CN(C)C)o2)c(C)c1	1772708248	AMMYFTKZSVBQHN-UHFFFAOYSA-N	274.368	2.669	0	50	CFAA	
CCc1ccc(C(=O)[C@@H]2N=C(N)O[C@@H]2c2ccccc2)cc1	5470961	HOTXRCKJGKLQOG-DOTOQJQBSA-N	294.354	2.887	0	50	CFAA	
Cc1ccnc(NS(=O)(=O)c2ccc(C)cc2C)c1	5598786	IRTPHXLEHBWRIA-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
COC[C@@H](C)NC(=O)c1ccc2oc(C(C)C)nc2c1	11949544	LBHWDSFHSWNCLD-SNVBAGLBSA-N	276.336	2.716	0	50	CFAA	
O=C(NCc1ccco1)c1ccc(CN2CCCC2)cc1	13678451	GKOQVZSUXYKIEX-UHFFFAOYSA-N	284.359	2.805	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ncnc4sccc34)cc2)CN1	1875244628	WUNPJYVNIQKBEZ-GFCCVEGCSA-N	295.367	2.962	0	50	CFAA	
COc1cc(NC(=O)N2CC(C)(C)[C@@H]2C(C)C)ccn1	332484718	WHTNYSFLELKAGJ-ZDUSSCGKSA-N	277.368	2.989	0	50	CFAA	
COc1ccc(CCN)cc1-c1ccc2c(c1)OCO2	32534806	UZQUCGYFWNQGDS-UHFFFAOYSA-N	271.316	2.592	0	50	CFAA	
Cc1ccc(N2CCC[C@H](Nc3cnccn3)C2)cc1	266231245	JMTYXYBPEVPJKR-AWEZNQCLSA-N	268.364	2.866	0	50	CFAA	
CC(C)N(C(=O)N1CCC1)c1ccc(Br)cn1	2325747209	XEDBHIZKFPYDSS-UHFFFAOYSA-N	298.184	2.885	0	50	CFAA	
N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(F)(F)F	1875277790	GGVIXFXRFZSUAM-RYUDHWBXSA-N	292.345	2.837	0	50	CFAA	
c1ccc(O[C@@H]2CCN(Cc3cccc4ccnn34)C2)cc1	1138806763	QLGBWNZSVNDWBW-GOSISDBHSA-N	293.370	2.988	0	50	CFAA	
CCCc1ccc(C(=O)N2CC[C@H](N)C[C@H]2C)cc1	236912905	PVTUXYMOFXMUMZ-DOMZBBRYSA-N	260.381	2.591	0	50	CFAA	
C[C@@H](C(=O)O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1	237484015	FVHAUKQVVDFIRY-IINYFYTJSA-N	297.782	2.559	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1cc(F)ccc1F	55291926	DPTQNCZMSPOZIW-CQSZACIVSA-N	283.318	2.882	0	50	CFAA	
C[C@H](OCc1ccccc1)C(=O)N(C)c1nccs1	186635622	LBDWEALSQXHWDO-NSHDSACASA-N	276.361	2.711	0	50	CFAA	
N[C@@H]1CCCCN(C(=O)c2scc3c2CCCC3)C1	82098337	IJQYVBJPRXPEKN-GFCCVEGCSA-N	278.421	2.580	0	50	CFAA	
CCc1ccc(OC)c(S(=O)(=O)NC2CCCCC2)c1	1459060	MARYWFUKGNNBLE-UHFFFAOYSA-N	297.420	2.869	0	50	CFAA	
CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21	2042	XBPZXDSZHPDXQU-UHFFFAOYSA-N	294.310	2.782	0	50	CFAA	world
COc1ccccc1CNC(=O)c1ccc(C)cc1	299939	CAWXMHASHOOEJE-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
CC(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1	331131	OCSIXAAUMDNPHQ-UHFFFAOYSA-N	288.328	2.609	0	50	CFAA	
CC(C)CNC(=O)c1cccc(NC(=O)C(C)C)c1	380684	KWWHQGTXHAQINP-UHFFFAOYSA-N	262.353	2.667	0	50	CFAA	
O=C(O)Cc1ccc(CCc2ccc(CC(=O)O)cc2)cc1	391495	AVKKQLQNLSEZBE-UHFFFAOYSA-N	298.338	2.726	0	50	CFAA	
COC(=O)Cc1ccc(NC(=S)NC2CCCC2)cc1	537353	OWWCJKDOHWNTJV-UHFFFAOYSA-N	292.404	2.631	0	50	CFAA	
Cc1nc(CSc2nnnn2-c2ccccc2)cs1	612545	KVQAHIFRRRSGOF-UHFFFAOYSA-N	289.389	2.720	0	50	CFAA	
O=C(O)CN1CCc2ccccc2[C@H]1c1cccs1	2456107	YZOPQCLGVHTCFK-HNNXBMFYSA-N	273.357	2.780	0	50	CFAA	
CCN(CC)CCCOc1c(C=O)cccc1OC	2845444	WBWOAJIAEBVTPU-UHFFFAOYSA-N	265.353	2.618	0	50	CFAA	
COc1ccc(OC[C@@H](O)CN(C(C)C)C(C)C)cc1	4819468	VIHMBMJNUWGNBD-AWEZNQCLSA-N	281.396	2.554	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@H](C)[C@H]3CCCC[C@H]32)c(=O)[nH]1	225237408	NKMRZJKYWZUZCB-NJZAAPMLSA-N	288.391	2.724	0	50	CFAA	
O=C(NC[C@H]1CCCCN1C1CC1)c1cccc(F)c1	225495731	ZHVWFTUANXTCLZ-OAHLLOKOSA-N	276.355	2.572	0	50	CFAA	
Cc1cc(C)nc(-n2nc(-c3ccc(F)cc3)cc2O)n1	100129985	LCLCITTVJGIBMK-UHFFFAOYSA-N	284.294	2.791	0	50	CFAA	
Cc1cc(NC(=O)NCc2nnc(C3CC3)o2)ccc1F	225739904	GOYPPJIMVQDCTI-UHFFFAOYSA-N	290.298	2.716	0	50	CFAA	
Cc1ccccc1NC(=O)CN[C@H](C)COc1ccccc1	65385420	IGQYTEOFZUCLKT-OAHLLOKOSA-N	298.386	2.991	0	50	CFAA	
CC(C)[C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](CO)C1	229815659	NVOGQUNRUWYDCC-QLFBSQMISA-N	282.428	2.615	0	50	CFAA	
CCc1nc(C)c(C(=O)NCCc2sccc2C)o1	215382032	LVTGUUMSXGGTTQ-UHFFFAOYSA-N	278.377	2.888	0	50	CFAA	
CC(C)[C@@H](CO)n1cnc2sc3c(c2c1=O)CCCC3	32590406	UGMLYEWEHNEXDS-LLVKDONJSA-N	292.404	2.526	0	50	CFAA	
O=C1CC[C@@]2(CCCO2)CCN1Cc1cccc(F)c1	71764135	KLBGIPFNQMGWIL-INIZCTEOSA-N	277.339	2.887	0	50	CFAA	
Cn1ccc2cc(C(=O)NCc3cccnc3)ccc21	36354212	DFLSVDIDWOUBOT-UHFFFAOYSA-N	265.316	2.503	0	50	CFAA	
CCOC(=O)C[C@H]1CCCCN1C(=O)CCc1ccco1	77553876	HAQATFYFASQAJQ-CYBMUJFWSA-N	293.363	2.547	0	50	CFAA	
O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc[nH]1	131083792	KINOKSDAYUKEJT-UHFFFAOYSA-N	266.304	2.512	0	50	CFAA	
Cn1cccc1CCC(=O)NCc1ccc2c(c1)CCCO2	426443494	XANGNGNVTZOJSX-UHFFFAOYSA-N	298.386	2.599	0	50	CFAA	
CCC[C@@H](CC(=O)O)NC(=O)c1ccc(C)n1C(F)F	426693735	NNZHLINMTYYGOA-VIFPVBQESA-N	288.294	2.565	0	50	CFAA	
COc1ccnc(C(=O)N2CCC(c3ccncc3)CC2)c1	192286908	FZVLCVQGQUCHGC-UHFFFAOYSA-N	297.358	2.505	0	50	CFAA	
CC(C)(C)c1nc(CN2CCC=C(c3cccnc3)C2)n[nH]1	295184018	JLPROGDIHKLWEZ-UHFFFAOYSA-N	297.406	2.787	0	50	CFAA	
O=C(O)Cc1cccc(-c2cc(F)cc(C(=O)O)c2)c1	95495645	MURVNYNUMZZRLO-UHFFFAOYSA-N	274.247	2.818	0	50	CFAA	
C1=CN(Cc2ccccc2)C=CC1=C1N=c2ccccc2=N1	334157250	KKNQYCKHPHVGFZ-UHFFFAOYSA-N	285.350	2.694	0	50	CFAA	
CC(C)c1nnc(N2CC[C@](C)(O)C(C)(C)C2)s1	91636438	NNIFMPUWZKVNIC-ZDUSSCGKSA-N	269.414	2.649	0	50	CFAA	
COc1cc(Br)cc(C(F)(F)F)n1	238451811	MUQCKXKNBDARSV-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
Cc1cc(C(=O)NC[C@@H]2COc3ccccc3C2)c(C)n1C	91848964	GUQBUJDWFOFCTE-CQSZACIVSA-N	298.386	2.623	0	50	CFAA	
CC[C@H](Nc1ncnc2nc(C)cc(C)c12)c1nc(C)no1	95354200	HIDUBYFAXQMTOM-NSHDSACASA-N	298.350	2.896	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1ccc(OC)nc1)C2	95512019	CVPTWXOMAFVPDM-ZDUSSCGKSA-N	285.343	2.893	0	50	CFAA	
Cc1cc2c(cc1CN1CCCC[C@H]1CC(=O)O)OCO2	97217358	HABFJQWUVNFTTK-ZDUSSCGKSA-N	291.347	2.553	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)Cn1cccn1	247322950	IFMJGYSSYPKNGK-FMKPAKJESA-N	283.375	2.676	0	50	CFAA	
C[C@@H](CS(=O)(=O)N1C[C@H]2CC[C@H]1C2)c1ccccc1	343066433	GTASVTYBSPJZDT-YDHLFZDLSA-N	279.405	2.604	0	50	CFAA	
CN1CC[C@](O)(c2ccccc2)[C@@H]([C@H](O)c2ccccc2)C1	263593456	BGKCTMYJKSVGSD-QRVBRYPASA-N	297.398	2.560	0	50	CFAA	
CCc1nc(C)c(C(=O)NCc2ccc(F)cc2)o1	292230165	ATVZMRGMXFHXKP-UHFFFAOYSA-N	262.284	2.615	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)C[C@H]1CCOC1	670460458	HBVFNOKVZSMSOZ-CYBMUJFWSA-N	284.359	2.586	0	50	CFAA	
CC(C)C(=O)N1CCC[C@H](C(=O)N[C@H]2CCCC[C@H]2C)C1	685943536	VKLXUSISEXYSRC-ILXRZTDVSA-N	294.439	2.576	0	50	CFAA	
CCN(Cc1ccc(C)cc1)C(=O)CN1CCCCC1	1875258577	UWUSLMCHMHULSW-UHFFFAOYSA-N	274.408	2.829	0	50	CFAA	
O=C(NC[C@H]1CC(C2CC2)=NO1)[C@H]1CCCc2ccccc21	1875299886	ZDCUVZQFQOAFTP-ZBFHGGJFSA-N	298.386	2.778	0	50	CFAA	
O=C(Nc1ccc2ccc3cc[nH]c3c2n1)N1CCOCC1	1875307154	UZEFPDSNHSVJEG-UHFFFAOYSA-N	296.330	2.580	0	50	CFAA	
CCc1cc(C(=O)N2CCCC2)c2c(C)nn(CC)c2n1	1875306406	DYLVAPVISQMNLF-UHFFFAOYSA-N	286.379	2.558	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCc2cccs2)n1	952983623	QDFIUGAEDHYRJU-GFCCVEGCSA-N	263.410	2.782	0	50	CFAA	
C[C@@H](c1ccc(Br)cc1)N1CC[C@H](C(=O)O)C1	86789477	JQBINRDEWLEBLD-ONGXEEELSA-N	298.180	2.917	0	50	CFAA	
CN(C)C(=O)C[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C	408519354	JQCZZJZGWHHQGA-NEPJUHHUSA-N	284.400	2.548	0	50	CFAA	
Clc1ccccc1OCc1nnc2n1CCCC2	220223275	CZGPCQQUEDUXSF-UHFFFAOYSA-N	263.728	2.847	0	50	CFAA	
C[C@H](CCO)C1CCN(C(=O)OC(C)(C)C)CC1	95829722	ZEOVKUVEPGIQPI-LLVKDONJSA-N	257.374	2.652	0	50	CFAA	in-vitro
COC(=O)c1c(Cl)cccc1I	95933467	LYTZVCICIVVFRE-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	in-vitro
OCc1ncc(-c2ccc3c(c2)CCCO3)cc1F	630051781	DFRQQWQJNXXIOA-UHFFFAOYSA-N	259.280	2.705	0	50	CFAA	
Cc1cc([C@@H](C)NCC2(C)OCCO2)c(C)s1	170062794	FKGSDKSEICCNGL-SNVBAGLBSA-N	255.383	2.779	0	50	CFAA	
CCc1nnc(CN2CC3(CCOCC3)c3ccccc32)o1	170611986	JABTXSPNDYTRFK-UHFFFAOYSA-N	299.374	2.700	0	50	CFAA	
CCc1oc(C(=O)N(C[C@@H]2CCCN2)C2CC2)cc1C	186493797	WDETWARHLZRTBF-LBPRGKRZSA-N	276.380	2.507	0	50	CFAA	
CCc1noc(C)c1NC(=O)c1cnn(C(C)C)c1	188554572	WXICGNPXTZHXMT-UHFFFAOYSA-N	262.313	2.575	0	50	CFAA	
CNC(=O)CN1CC[C@H](c2ccccc2)c2ccccc21	640036537	SJYZWLYIHQPFTE-OAHLLOKOSA-N	280.371	2.775	0	50	CFAA	
O=C(Nc1ccc(OC2COC2)cc1)C1CCCC1	189605638	YOWKQOROFHYSLE-UHFFFAOYSA-N	261.321	2.593	0	50	CFAA	
Cc1cn2cc(Br)nc(Br)c2n1	40448543	VBOLRIOORWFVNK-UHFFFAOYSA-N	290.946	2.563	0	50	CFAA	in-vitro
Cc1ccc(Cl)cc1CNC(=O)N1CCC(C)(O)CC1	190515130	ORMOZQTXXZXBEC-UHFFFAOYSA-N	296.798	2.705	0	50	CFAA	
O=C(NC1CCOCC1)N[C@@H]1CCSc2ccccc21	193448381	QWNLPSVDMVLPRY-CYBMUJFWSA-N	292.404	2.702	0	50	CFAA	
Cc1cccc(OCCN2CCC[C@H](c3ccn[nH]3)C2)c1	193997121	MOSCUTPKIPENCG-HNNXBMFYSA-N	285.391	2.977	0	50	CFAA	
COC(C)(C)C[C@H](C)NC(=O)NCC1(SC)CCC1	194994135	SBXQADSABMRGJY-NSHDSACASA-N	288.457	2.775	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)c2cc(O)cc(C(=O)O)c2)C1	1506412817	FDVOWOLQUNTKJL-MRXNPFEDSA-N	291.347	2.743	0	50	CFAA	
Cc1cc(C)nc(NCC(=O)Nc2ccc(F)cc2C)n1	1704352999	IFTIAWSHDOSMID-UHFFFAOYSA-N	288.326	2.592	0	50	CFAA	
CCOC(=O)[C@H]1C=C(B2OC(C)(C)C(C)(C)O2)CCC1	218487616	NHKKKXHQIGJDOF-LLVKDONJSA-N	280.173	2.907	0	50	CFAA	
O=C1CCCN1c1ccc(F)cc1Br	20430875	HMLLWSUZGBUNGI-UHFFFAOYSA-N	258.090	2.715	0	50	CFAA	in-vitro
CN(Cc1ccco1)[C@H](C(=O)O)c1ccsc1	579240447	OWNJJABJBXDFAU-NSHDSACASA-N	251.307	2.599	0	50	CFAA	
CC(=O)Nc1cc(SC(F)(F)F)ccc1O	1582939624	FAGVPRWLBDYWOM-UHFFFAOYSA-N	251.229	2.963	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)C1Cc3ccccc3C1)C2	1772813424	AETUYQNSXPPYOV-RDJZCZTQSA-N	255.361	2.660	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)NCCN1CCCCC1	13326147	CSDVYQSXUJTYTR-UHFFFAOYSA-N	298.789	2.624	0	50	CFAA	
CC(C)c1cn[nH]c1[C@H]1CCCN(C2CCOCC2)C1	15007273	GRCPYWJBEBTIHH-ZDUSSCGKSA-N	277.412	2.892	0	50	CFAA	
C[C@H]1CC(=O)c2cn3nc(-c4ccccc4)nc3nc2C1	16652605	CFXXDNVEAMFOMP-SNVBAGLBSA-N	278.315	2.556	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cncc(Cl)c1	1857677587	ISFBCCNKICYYKG-GUTXKFCHSA-N	294.782	2.501	0	50	CFAA	
CC[C@@H]1CCN(C(=O)NCc2ccc(-n3cccn3)cc2)C1	153688318	JDBWGFXGMULAQZ-CQSZACIVSA-N	298.390	2.814	0	50	CFAA	
CC(C)Cc1ncc(NC(=O)c2ccc(C(=O)O)cc2)cn1	910707825	MPMCSIRWUXGUJT-UHFFFAOYSA-N	299.330	2.626	0	50	CFAA	
C=CC(=O)N[C@H](Cn1cnc2cc(C)c(C)cc21)C1CC1	820436678	GXTZKCSQROWVQN-OAHLLOKOSA-N	283.375	2.734	0	50	CFAA	
O=C(CCC1CCC1)N1c2ccccc2C[C@H]1CO	912321072	IEDFDGKZIDYZMZ-AWEZNQCLSA-N	259.349	2.517	0	50	CFAA	
CC(C)c1ccc(N[C@H]2CCCN(CCO)C2)cc1	12434728	QMSSBUBKLVTCNJ-INIZCTEOSA-N	262.397	2.679	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN[C@H](C)C(C)C)c(C)c1	32561812	MGKSLIGLWWQANP-HUUCEWRRSA-N	265.397	2.677	0	50	CFAA	
CCc1nc(CCNc2ccc(C(F)(F)F)cn2)no1	264423315	UIOODGBWPCKXOL-UHFFFAOYSA-N	286.257	2.700	0	50	CFAA	
c1ccc2oc(=NCc3cnc(C4CC4)o3)[nH]c2c1	580156096	ONPYPLRHXMRWSZ-UHFFFAOYSA-N	255.277	2.727	0	50	CFAA	
Cc1cc(-c2cccc([C@H](O)CO)n2)c2ccccc2n1	2325852481	HQUNNPMZIOIMBI-QGZVFWFLSA-N	280.327	2.631	0	50	CFAA	
CCOC(=O)c1cncc(NC(=O)c2ccccc2)c1	494299	MMUNFMWSFAMFRW-UHFFFAOYSA-N	270.288	2.511	0	50	CFAA	
O=C(O)c1ccccc1C(=O)Nc1ccc(Cl)cn1	296808	FZEBFZIXDIDHNQ-UHFFFAOYSA-N	276.679	2.686	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CC(C)=CC[C@@H]2C(=O)O)cc1	458842	WMGWZFLRRJUPMO-KBPBESRZSA-N	289.331	2.691	0	50	CFAA	
c1ccc(OCCSc2nnnn2-c2ccccc2)cc1	1811374	YCVBUYMWSKRORW-UHFFFAOYSA-N	298.371	2.833	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1F)c1n[nH]c(=S)n1C	2536745	FQQGIGOYRRRQNW-LURJTMIESA-N	271.292	2.896	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1cccc(Cl)c1Cl	2582533	ZTXFSUQPHPWBCG-SECBINFHSA-N	262.136	2.946	0	50	CFAA	
O=C(O)[C@H]1CC=C(Cl)C[C@H]1C(=O)NCc1ccccc1	4197398	OHBWIMGUSXHAER-QWHCGFSZSA-N	293.750	2.536	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	4263362	ICPDPJXSYVIDQK-STQMWFEESA-N	297.420	2.670	0	50	CFAA	
COc1cc(C(N)=O)ccc1OC/C=C/c1ccccc1	6704308	JMTISZPREUYJGB-VMPITWQZSA-N	283.327	2.886	0	50	CFAA	
O=C(COc1ccccc1)NCc1ccccc1F	6890026	HRCWSCWOTQMCER-UHFFFAOYSA-N	259.280	2.521	0	50	CFAA	
CCOC(=O)[C@@H]1C=Nc2cc(Br)ccc2C1=O	100248361	OOWIZVACVOLBBY-SECBINFHSA-N	296.120	2.527	0	50	CFAA	
Cc1cc(C2CCC2)nc(N2[C@H]3CC[C@@H]2C[C@H](O)C3)n1	102440400	KRMHCLZTPPOQKZ-WDNDVIMCSA-N	273.380	2.545	0	50	CFAA	
CCOC(=O)c1ccc(-c2ccnc(C(=O)O)c2)cc1	65348692	QBYJFZOXNPTBGF-UHFFFAOYSA-N	271.272	2.624	0	50	CFAA	
CC1(C)CC[C@H](CNC(=O)c2c[nH]c(C(F)(F)F)c2)O1	347547867	UMWSPAMZLPGIIZ-SECBINFHSA-N	290.285	2.721	0	50	CFAA	
CN(C)CC(=O)Nc1cc(Cl)c(F)c(Cl)c1	170613053	GKNTWFOZNQOHEJ-UHFFFAOYSA-N	265.115	2.633	0	50	CFAA	
CC(=O)c1cc(C(=O)N(C)C[C@@H]2CCCCO2)cs1	20209240	BXPGUGFQSHJNNA-LBPRGKRZSA-N	281.377	2.592	0	50	CFAA	
O[C@@H](CCc1ccccc1)C1CCN(Cc2ncc[nH]2)CC1	65526260	YQCNODXVKWSNMY-KRWDZBQOSA-N	299.418	2.615	0	50	CFAA	
CCOC(=O)c1cccnc1-c1cccc(NC(C)=O)c1	67789814	HAMOJTWCBHTBQO-UHFFFAOYSA-N	284.315	2.884	0	50	CFAA	
CCCc1cc(=NC(=O)C[C@@H]2C[C@H]2c2ccccc2)[nH][nH]1	352698201	OQCODJYIVOOKGO-ZFWWWQNUSA-N	283.375	2.916	0	50	CFAA	
CC[C@H](C(=O)N1CCC(c2ccccc2)CC1)N(C)C	124679052	QWSKJGBFVKZJES-MRXNPFEDSA-N	274.408	2.733	0	50	CFAA	
CCOCc1cccc(NC(=O)[C@H]2CCN(C)[C@@H]2C)c1	252484063	FNJWJLRCEIWMIQ-DOMZBBRYSA-N	276.380	2.502	0	50	CFAA	
Nc1nc(-c2cccc(Br)c2)c(C(=O)O)s1	62467093	RWTROLMSSOPTLS-UHFFFAOYSA-N	299.149	2.853	0	50	CFAA	
O=C1C[C@H](c2ccccc2)c2cc3c(cc2N1)OCO3	1062887	PLDRUKCQEKZANB-LLVKDONJSA-N	267.284	2.889	0	50	CFAA	
CN(C)CCNc1c2c(nc3ccccc13)CCC2	1780063	PEDAJVYCBFXCPV-UHFFFAOYSA-N	255.365	2.697	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN1CCC[C@@H](N(C)C)CC1	72133255	IMWIPTVANGXHTO-GFCCVEGCSA-N	298.862	2.552	0	50	CFAA	
FC(F)(F)CCc1ccnc(NCc2ccncc2)n1	71479472	UDPFXEDWEQQERA-UHFFFAOYSA-N	282.269	2.979	0	50	CFAA	
CCSCCCNC(=O)Nc1cc2c(cc1C)OCO2	282075183	NKFDBJBNJJADNZ-UHFFFAOYSA-N	296.392	2.988	0	50	CFAA	
CN(CCC[C@H]1CCCO1)Cc1ccccc1C(=O)O	216518385	VYRDQFMYFYNAHH-AWEZNQCLSA-N	277.364	2.776	0	50	CFAA	
CCn1c(NCc2cn(C)nc2C)nc2ccccc21	158913064	OASIDVAZOVFACQ-UHFFFAOYSA-N	269.352	2.710	0	50	CFAA	
CC1(C)CCCN1C(=O)c1ccn(Cc2ccccc2)n1	336326046	RQCHLQNZZDTZOM-UHFFFAOYSA-N	283.375	2.946	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc(Br)nc1	30677728	KRFXJGAFKJIWEC-UHFFFAOYSA-N	287.157	2.869	0	50	CFAA	
COc1cccnc1-c1ccccc1CN1CCC(=O)CC1	32597901	ZUJIPVFRGSJMQC-UHFFFAOYSA-N	296.370	2.922	0	50	CFAA	
Oc1cc(F)ccc1-c1nc(-c2ccncc2)no1	184863383	VHVYCGVPJZHABX-UHFFFAOYSA-N	257.224	2.643	0	50	CFAA	
c1cn(-c2ccc(CN3CC[C@H]([C@@H]4CCOC4)C3)cc2)cn1	372154370	FTOKKMIODNPQHW-DLBZAZTESA-N	297.402	2.731	0	50	CFAA	
OCc1ccc(CN2CC[C@@H](O)c3ccccc3C2)cc1	374919213	NTCRLCITKXIWBR-GOSISDBHSA-N	283.371	2.618	0	50	CFAA	
C[C@H](CNc1ccccc1)NC(=O)NCCCC1CC1	128865284	QFTOKSCRTSZMLG-CYBMUJFWSA-N	275.396	2.976	0	50	CFAA	
O=C(O)c1ccc2c(c1C(=O)O)[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@@H]31	216395013	GJAIABJXCAUQMR-ZOWUKKRWSA-N	268.268	2.636	0	50	CFAA	
Cc1ccc(Oc2ccc(NC(=O)CCN)cn2)cc1C	237724731	OKGVGZVRIZSDAL-UHFFFAOYSA-N	285.347	2.778	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)[C@H]1C[C@H]1C	239782586	CPLGFGVZGNQBRG-RMRKRWHISA-N	284.403	2.785	0	50	CFAA	
Cc1nn(C)c(Cl)c1CN[C@@H]1CCOc2ccccc21	131703510	HRRVYCITJHZTNM-CYBMUJFWSA-N	291.782	2.995	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	225277815	KWJJDMUUDCCYMA-OSFYFWSMSA-N	259.349	2.759	0	50	CFAA	
CC[C@H](NC(=O)c1cc(Cl)ccc1C)C1CC(O)C1	222266479	DWPLFSJNFJNIMX-OVGLSYRBSA-N	281.783	2.928	0	50	CFAA	
CC(=O)O[C@@H]1CCN(Cc2ccccc2)[C@@H](C)[C@@H]1C	224096681	CESFOVNVFNXRAX-HEHGZKQESA-N	261.365	2.849	0	50	CFAA	
CCC(=O)c1ccc(CC[C@@H]2CCS(=O)(=O)C2)cc1	82126650	SMOPCCZMRBDGIP-CYBMUJFWSA-N	280.389	2.647	0	50	CFAA	
CC[C@H](C)Oc1ccc(-c2nc3c([nH]2)CCCNC3=O)cc1	95511319	OHJWXRXLNJRLHB-NSHDSACASA-N	299.374	2.930	0	50	CFAA	
CCCc1nc(-c2nc(-c3cccnn3)no2)cs1	95515282	PFHKIFMSVDCNDP-UHFFFAOYSA-N	273.321	2.603	0	50	CFAA	
CC1(C)CN(C(=O)c2cc(Cl)ccc2F)C[C@]1(C)O	91326986	FTYQUQCZDYZCLM-AWEZNQCLSA-N	285.746	2.712	0	50	CFAA	
OCCn1cc(NCc2ccsc2C(F)(F)F)cn1	623396848	FCAKMECXYXCDMF-UHFFFAOYSA-N	291.298	2.568	0	50	CFAA	
Cc1nc([C@H]2CCCCN2)ncc1C(=O)Nc1ccccc1	242620202	PXZZBGURPCTYTO-OAHLLOKOSA-N	296.374	2.852	0	50	CFAA	
CO[C@H]1[C@@H](OC)[C@H](OC)[C@H](C)O[C@@H]1Sc1ccccc1	257358403	UBGBNAOAHBZXDQ-WCDYYPSBSA-N	298.404	2.569	0	50	CFAA	
Cn1cnc(-c2cccc(NC(=O)c3cccs3)c2)n1	183715417	SEOZGQORHVUSCD-UHFFFAOYSA-N	284.344	2.796	0	50	CFAA	
COC(=O)C1=C[C@H]2C(=C(C)C)[C@H]1[C@]13O[C@@]21[C@H]1CC[C@H]3C1	257346476	JCQIKYNJGLQKSV-WRFKPNINSA-N	272.344	2.620	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](c2nccn2C)C(C)C)s1	534648599	KAOPLLCJTVHPAO-GFCCVEGCSA-N	277.393	2.917	0	50	CFAA	
Cc1ccc2ncc(-c3cn(C)nc3C(=O)O)cc2c1	534592200	OKQVNEQGZCVTOP-UHFFFAOYSA-N	267.288	2.642	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NC(=O)Nc1cc(F)ccc1C	299796688	NNFFYWVJEDOMOG-ZDUSSCGKSA-N	290.342	2.931	0	50	CFAA	
CCCNC(=O)NCC1(N)CCC(C(C)(C)C)CC1	725255337	ZBJFGSOSJQIYFE-UHFFFAOYSA-N	269.433	2.629	0	50	CFAA	
Cc1nn(C)c(C)c1CNc1cccc2nsnc12	585139138	IKGGUQQSAGQQMF-UHFFFAOYSA-N	273.365	2.654	0	50	CFAA	
O=C(C1CCOCC1)N1CC[C@@H](C2CCCCC2)C1	584888836	RBIWADNMVZDCOH-OAHLLOKOSA-N	265.397	2.842	0	50	CFAA	
O[C@H]1CC[C@@H](c2nc(-c3c[nH]c4ccccc34)n[nH]2)CC1	584903936	JWYLEEYKCDOBCE-PHIMTYICSA-N	282.347	2.972	0	50	CFAA	
CC[C@@H](NC(=O)C(C)(C)n1cccc1)c1ncc(C)[nH]1	670469132	XUFFPKIKIATPSG-GFCCVEGCSA-N	274.368	2.522	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2ccc(OC)cc12	675081801	MMVQSZWKTAQOCH-UHFFFAOYSA-N	265.696	2.612	0	50	CFAA	
Cc1c(C(=O)N[C@@H](C)C(C)(C)C)ccc2cncn12	685939759	LWBJVVDAPFUZNI-NSHDSACASA-N	259.353	2.807	0	50	CFAA	
Cc1csc(C(=O)N2CCC[C@H]2c2nc(C)c(C)[nH]2)n1	1875282653	NHQMLLRUKNRWDQ-NSHDSACASA-N	290.392	2.769	0	50	CFAA	
Cc1cn(-c2cncc([C@@H]3CC34CCOCC4)c2)cn1	1875272796	VMMJNCCCWGKKKY-HNNXBMFYSA-N	269.348	2.860	0	50	CFAA	
Cc1cc(C(=O)O)ccc1C(=O)N1CCC[C@@H]1C(C)C	1875278060	VPLGEIRALKVXNF-CQSZACIVSA-N	275.348	2.954	0	50	CFAA	
CC(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)NC1CC1	1875335363	FHKYBHYZCZNPQW-SJORKVTESA-N	286.419	2.669	0	50	CFAA	
Cc1ncc(CNC[C@H]2CCCN(C3CCCC3)C2)cn1	952973286	CBELLQNXDOCHSE-OAHLLOKOSA-N	288.439	2.529	0	50	CFAA	
COc1ccccc1C[C@@H](C)N(C)CCc1cn[nH]c1	244900011	ZUJAKBWPILTSCC-CYBMUJFWSA-N	273.380	2.524	0	50	CFAA	
CCc1onc(C)c1CNc1cccc(Cn2cncn2)c1	892280738	OCUORZVMYLCPKA-UHFFFAOYSA-N	297.362	2.797	0	50	CFAA	
C[C@@H](NC(=O)NCC1=CCCOC1)c1ccc(F)cc1	1345778903	CWGHCPSDZMTFGH-LLVKDONJSA-N	278.327	2.533	0	50	CFAA	
CCN(CC)CCN(C)Cc1ccc(F)cc1F	19637493	QFJDCWISQWPHOB-UHFFFAOYSA-N	256.340	2.738	0	50	CFAA	
Cc1c(CN2CCC[C@@H](C(F)(F)F)C2)cnn1C	268917697	VPAPBCWBZVWOHD-LLVKDONJSA-N	261.291	2.503	0	50	CFAA	
Nc1c(C(=O)O)sc2cc(Br)ccc12	95496031	ZJNYXZSJRIHLMW-UHFFFAOYSA-N	272.123	2.944	0	50	CFAA	in-vitro
C[C@H](N)c1nc(-c2ccccc2OC(F)(F)F)no1	221905688	OGXVUEHIZUXXQC-LURJTMIESA-N	273.214	2.655	0	50	CFAA	
CCN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C1CC1	170639689	BLBNAZJJUPUYML-LBPRGKRZSA-N	268.401	2.728	0	50	CFAA	
O=Cc1sc(C=O)c(Br)c1Br	40442825	UIIQKZFRHPLSLU-UHFFFAOYSA-N	297.955	2.898	0	50	CFAA	in-vitro
CC1(C2(NC(=O)Nc3ccc4c(c3)OCCO4)CC2)CC1	560384016	WQGJMPQVZYIKHU-UHFFFAOYSA-N	288.347	2.912	0	50	CFAA	
CC(C)CO[C@H](C)C(=O)Nc1cc2cc[nH]c2cn1	585090780	HSENPBHTJYZZCU-SNVBAGLBSA-N	261.325	2.563	0	50	CFAA	
COc1cnc(F)c(CNCc2ccccc2OC)c1	585117547	KWGSXJBQPGCSFU-UHFFFAOYSA-N	276.311	2.528	0	50	CFAA	
c1ccc(CCc2noc([C@@H]3CCn4ccnc4C3)n2)cc1	193202586	UBLMMJOTRANTAE-CQSZACIVSA-N	294.358	2.781	0	50	CFAA	
COCc1ccccc1CNC(=O)N[C@@H]1C[C@H]1C1CCC1	574315038	VDQWTGJHNYRAQD-JKSUJKDBSA-N	288.391	2.821	0	50	CFAA	
CC[C@H](C)N(Cc1ccc(C)cc1)C(=O)c1cncnc1O	1506422042	NPZQVOHNWKWEBH-ZDUSSCGKSA-N	299.374	2.932	0	50	CFAA	
O=C(/C=C/c1ccc(F)cc1)NCc1cccnc1	291539	HXSXTDNPFWAZQI-VMPITWQZSA-N	256.280	2.550	0	50	CFAA	
Cc1cccc2cc(C(=O)Nc3cnn(C)c3C)n(C)c12	1529145631	DFXYMOFRJHGMJU-UHFFFAOYSA-N	282.347	2.781	0	50	CFAA	
CC(C)(C)C1CC(C(=O)NCc2csc(O)n2)C1	334040978	OIURTMCIPHMTHM-UHFFFAOYSA-N	268.382	2.537	0	50	CFAA	
CCC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1	11355211	UXXUAEFBUMPZCG-ZIAGYGMSSA-N	288.391	2.653	0	50	CFAA	
CN1CC[C@H](c2nc(C3(c4ccccc4)CCC3)no2)C1	19840086	MJZGTWQPUUIFLH-ZDUSSCGKSA-N	283.375	2.959	0	50	CFAA	
O=S(=O)(Nc1ccc2c(c1)CCC2)c1ccccc1	1472334	UUKNZSWMFNQXES-UHFFFAOYSA-N	273.357	2.976	0	50	CFAA	
Cn1nccc1C(=O)NCCCCc1ccc(Cl)s1	252480931	CGKQLTPOXIBLMQ-UHFFFAOYSA-N	297.811	2.888	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)N[C@@H]1C=CCC1	855424168	CBWWAXNAQICUJA-SNVBAGLBSA-N	251.713	2.797	0	50	CFAA	
COC(=O)C1(CN[C@H]2C[C@H](C)O[C@H](C)C2)CCCCC1	252486080	DUTLRXDYCLDNMG-BTTYYORXSA-N	283.412	2.656	0	50	CFAA	
CCCC12CN3CC(C)(CN(C1)C31CCCCC1)C2=O	19322277	CMOACXVWIHSUTG-UHFFFAOYSA-N	276.424	2.654	0	50	CFAA	biogenic
OCc1cscc1-c1cnn([C@H]2CCCCO2)c1	854210399	PTKHADLLQAXJRZ-CYBMUJFWSA-N	264.350	2.803	0	50	CFAA	
COc1ccccc1CNC(=O)Cc1cccs1	30556	QDJAXEKMHUCRLA-UHFFFAOYSA-N	261.346	2.616	0	50	CFAA	
CC(C)NC[C@H](O)COc1cccc2ccccc12	56556	AQHHHDLHHXJYJD-AWEZNQCLSA-N	259.349	2.578	0	50	CFAA	biogenic,fda
O=C(COc1cccc(Cl)c1)NCc1ccco1	94122	ZOUHDDZRRWYTOS-UHFFFAOYSA-N	265.696	2.628	0	50	CFAA	
Cc1cc(C)nc(NC(=O)OCc2ccccc2)n1	208433	AMOMJNZWMIFHFC-UHFFFAOYSA-N	257.293	2.842	0	50	CFAA	
COc1ccc(OC)c(NS(=O)(=O)c2cccs2)c1	241834	UVLTTWYCUQDHEY-UHFFFAOYSA-N	299.373	2.566	0	50	CFAA	
CSc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3	346246	ZJAVBVSACKEJFD-UHFFFAOYSA-N	296.417	2.568	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)COc1ccc(C)cc1	449474	DYQFIKCTJBKNLY-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)NCc2cccnc2)c1C	464493	VLKMCAVFQGZRFA-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
Cc1nn(C[C@H](O)c2ccccc2)c(C)c1Br	619183	DPYFTYOPWZKDGY-LBPRGKRZSA-N	295.180	2.996	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCCO2	2786679	VMGILAFQSYPLSV-UHFFFAOYSA-N	291.253	2.988	0	50	CFAA	
O=C(O)c1nn(Cc2ccc(F)cc2)c2ccccc12	3629076	VRKPPEZAPRSYRE-UHFFFAOYSA-N	270.263	2.922	0	50	CFAA	in-vitro
O=C1Nc2ccccc2/C1=C/NCc1ccc(F)cc1	3877183	FPYYAXPRIUHILA-UVTDQMKNSA-N	268.291	2.909	0	50	CFAA	
CCOC(=O)c1cc2cc(Br)ncc2[nH]1	100010656	INZFCWYCQKQUMU-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1occc1C	225171069	PYYOYYPECLXTEJ-AGIUHOORSA-N	291.347	2.534	0	50	CFAA	
CNC(=O)c1ccc(OCCc2ccccc2)cc1	8564307	OIYQQUURBMFUKH-UHFFFAOYSA-N	255.317	2.668	0	50	CFAA	
CC(C)c1ccc(NC(=S)NN)c(Br)c1	67800214	VNIHWPRSJOEONX-UHFFFAOYSA-N	288.214	2.733	0	50	CFAA	
CN(Cc1ncc[nH]1)Cc1cn[nH]c1C1CCCCC1	67490462	SULIKGMHUJUXDW-UHFFFAOYSA-N	273.384	2.813	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)C1	249106720	JPXFPVZOQGADBV-JZAZDWQXSA-N	277.408	2.886	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N(C[C@H]1CCCO1)[C@@H]1CCSC1	229203625	JKEJRKZPWAVFDH-RBSFLKMASA-N	295.448	2.856	0	50	CFAA	
O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cl)cc1	229384765	CALRLWLDOVBDSC-KBPBESRZSA-N	278.783	2.697	0	50	CFAA	
CC1(NC(=O)NCc2cc(F)cc(F)c2)CCC1	179501571	QBFQZSVQNBSABK-UHFFFAOYSA-N	254.280	2.707	0	50	CFAA	
CC(C)C(=O)N1CCCN(c2ccc(F)c(F)c2)CC1	252478620	AQKHMRVKYODKKD-UHFFFAOYSA-N	282.334	2.660	0	50	CFAA	
O=C(O)c1cnc(/C=C/c2cnn3ccccc23)s1	252523267	CFHNMESMFGSDQB-SNAWJCMRSA-N	271.301	2.659	0	50	CFAA	
CC(C)COC[C@H](O)CN1CCc2sccc2[C@H]1C	252516012	PGFVWSUKTALBPE-CHWSQXEVSA-N	283.437	2.701	0	50	CFAA	
Nc1cc(C(F)(F)F)c(C(=O)O)cc1Br	36533259	WXUDGCIRGQCIKP-UHFFFAOYSA-N	284.031	2.748	0	50	CFAA	
O=C(COCc1ccccc1)OCc1ccccc1	1564488	KCPVWBOETWMIKR-UHFFFAOYSA-N	256.301	2.947	0	50	CFAA	in-vitro
Cc1cc(C)n(-c2cccc(CN(C)C[C@@H]3CCOC3)c2)n1	216313837	VTFMBCXYELPPNV-KRWDZBQOSA-N	299.418	2.957	0	50	CFAA	
CC(=O)Nc1cccc(-c2cc(CN)ccc2F)c1	32561891	SQDIYVHNYXAVFG-UHFFFAOYSA-N	258.296	2.910	0	50	CFAA	
COc1ccc(NC(=O)N2CCCC2)c2cccnc12	123387663	NIKFSRTVWVYVFK-UHFFFAOYSA-N	271.320	2.871	0	50	CFAA	
Cn1ncc2c(NC[C@@]3(O)CCCC(C)(C)C3)ccnc21	329222126	VWMOEALMLKJGBJ-MRXNPFEDSA-N	288.395	2.712	0	50	CFAA	
O=C(Nc1cccc(F)c1)N1CC[C@H](CN2CCCC2)C1	153246362	GBVYWCPLKOJNNU-CYBMUJFWSA-N	291.370	2.775	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2C2CC2)cc1	363474550	IZBHLNIQPAPRPK-OAHLLOKOSA-N	272.348	2.660	0	50	CFAA	
CCN1CCN(c2nc(C)c3cc4c(cc3n2)CCC4)CC1	67675479	GCCFQHLBBKSQEG-UHFFFAOYSA-N	296.418	2.569	0	50	CFAA	
CCc1nc(NCCc2ccccc2F)c2cnn(C)c2n1	72165174	BJMXXYXKDODONP-UHFFFAOYSA-N	299.353	2.719	0	50	CFAA	
Cc1ccc(C(=O)N2CCCn3cncc3C2)cc1Cl	72125268	MZOLDKCKALKJPN-UHFFFAOYSA-N	289.766	2.891	0	50	CFAA	
Cc1c[nH]nc1CN[C@H](c1ccccc1)C1CCOCC1	368081430	NCLQNQOYBSEOGY-QGZVFWFLSA-N	285.391	2.976	0	50	CFAA	
COC(=O)c1cccc(-c2ccccc2C(=O)OC)c1	32238112	VFJPTSAUHWHHJR-UHFFFAOYSA-N	270.284	2.927	0	50	CFAA	
COCC[C@H]1CCCCN(Cc2ccncc2F)C1	449248364	ISZFVJODOZHVMC-CYBMUJFWSA-N	266.360	2.859	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)C/C=C/c2cccc(F)c2)C1	237950268	UOAPEZKIYWXQIG-NDRDAGNVSA-N	291.322	2.552	0	50	CFAA	
Cc1ccc(N2CCC[C@@H](c3nccn3CC3CC3)C2)nn1	82109085	DJIBLDBDZQLVIM-OAHLLOKOSA-N	297.406	2.776	0	50	CFAA	
C[C@]1(O)CCN(Cc2cc3ccccc3nc2Cl)C1	177990679	NSZFFJYTMRLTHH-HNNXBMFYSA-N	276.767	2.845	0	50	CFAA	
CCCSCCNC(=O)c1nc2cc(C)ccn2c1F	426529182	AZQYJVCQGRRBKL-UHFFFAOYSA-N	295.383	2.655	0	50	CFAA	
Cc1cnc([C@H](C)N2CCC[C@@H](N3CCCC3)C2)o1	336532292	XYZQWSGZCAJIMY-UONOGXRCSA-N	263.385	2.604	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1Cc1nccn1C1CC1	95354859	RFCLGNOHCRGEKZ-UHFFFAOYSA-N	279.343	2.890	0	50	CFAA	
Cn1ccc2cc(CN3CCC[C@@]4(CCNC4)C3)ccc21	97742956	USVKVFWZUYYMRC-SFHVURJKSA-N	283.419	2.754	0	50	CFAA	
CSC[C@H](C)NC(=O)N[C@@H](C)c1ccsc1	619758720	BRWBAZYDSNVWDG-IUCAKERBSA-N	258.412	2.860	0	50	CFAA	
O=C(c1ccnc(-c2ccncc2)c1)N1CCCCC1	97775725	MJZFJJXCPPENGO-UHFFFAOYSA-N	267.332	2.770	0	50	CFAA	
Cc1c[nH]c(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)n1	95355746	XUHSJMMDKYQASF-HNNXBMFYSA-N	299.374	2.796	0	50	CFAA	
Cn1c(-c2ccc(OCC(N)=O)cc2)cc2ccccc21	96152832	BAIHCRWSODACIU-UHFFFAOYSA-N	280.327	2.709	0	50	CFAA	
CN(Cc1cccc2cnccc12)C(=O)[C@H]1CC[C@@H](O)CC1	244899805	ZQKHZZLQPOSOQY-AKAXFMLLSA-N	298.386	2.744	0	50	CFAA	
c1ccc2c(c1)CCS[C@@H]2c1nnc([C@@H]2CCOC2)o1	299745990	UNNBWCQLZOFFCA-YPMHNXCESA-N	288.372	2.952	0	50	CFAA	
CCCc1nc(CNC(=O)[C@@]2(C)CCCCO2)cs1	534673750	OURJGXQNFUAOBQ-CQSZACIVSA-N	282.409	2.671	0	50	CFAA	
CCc1nc(C)cc(N2CCCC3(CCNCC3)CC2)n1	534588218	SRTCZKPQTIOWPG-UHFFFAOYSA-N	288.439	2.708	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1cncc(O)c1	264861698	PJQLZOCFHQACHG-INIZCTEOSA-N	298.342	2.603	0	50	CFAA	
CC(=O)O[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1	261507237	GSXYORYBVAIHIP-SHTZXODSSA-N	291.347	2.787	0	50	CFAA	
CCc1onc(-c2ccc(Cl)nc2)c1C(=O)O	675057316	AMNZNZSFYLSBFW-UHFFFAOYSA-N	252.657	2.651	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CCCC[C@@H]1CCCO	863983385	GMVSSGJBFJNCEH-CHWSQXEVSA-N	268.426	2.872	0	50	CFAA	
CCNC(=O)c1ccc(-c2ccccc2O)cc1F	65340138	MCUCLCJOJXAXRZ-UHFFFAOYSA-N	259.280	2.948	0	50	CFAA	in-vitro
C[C@@H]1CCC[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	958527469	BXYHDJUZAYCCPG-NXEZZACHSA-N	257.330	2.639	0	50	CFAA	
COc1cccc(Cn2c(C)nn(C(C)C)c2=O)c1Cl	888101188	OBAQYYHQYJMWII-UHFFFAOYSA-N	295.770	2.644	0	50	CFAA	
O=C1NCC2(CCCC2)C(=O)N1Cc1cc2ccccc2[nH]1	1775987169	DXRNPGSVOJERKC-UHFFFAOYSA-N	297.358	2.780	0	50	CFAA	
Brc1cnc(NCC2CCSCC2)cn1	306238732	PTAATJXWUFTCLV-UHFFFAOYSA-N	288.214	2.794	0	50	CFAA	
CCS[C@@H]1CC[C@]1(O)CNC[C@@H]1CC=CCC1	221674803	SGBFMTMLWVLWFE-MCIONIFRSA-N	255.427	2.579	0	50	CFAA	
Cc1cccc(-c2noc(-c3cncnc3C)n2)c1	216616883	MZIHEMAOBCQNIF-UHFFFAOYSA-N	252.277	2.810	0	50	CFAA	
CCO[C@@H]1C[C@@H](Nc2ncnc3ccccc23)[C@@]12CCCO2	273447468	CNFPSBHMJCCRPL-INMHGKMJSA-N	299.374	2.768	0	50	CFAA	
CCc1c(C(C)(C)C)noc1NC(=O)[C@H]1CCCO1	585124610	JJIQYVXSULOLMT-SNVBAGLBSA-N	266.341	2.652	0	50	CFAA	
CCn1c(CN2CC[C@H](O)C23CCCC3)nc2ccccc21	552315213	LIHAKPXSOFGCTH-INIZCTEOSA-N	299.418	2.936	0	50	CFAA	
Cc1cc(-n2ccnc2)ccc1CN(C)CCn1cccn1	192019454	IKWIPUGXPDEQMX-UHFFFAOYSA-N	295.390	2.509	0	50	CFAA	
N[C@@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)CC1	97413393	OGLQAFXYTBODCH-GFCCVEGCSA-N	288.313	2.898	0	50	CFAA	
C[C@]1(C(=O)Nc2nc3c(F)cccc3s2)CCCO1	1506409718	ZPVXNSJDCBRLMO-CYBMUJFWSA-N	280.324	2.943	0	50	CFAA	
CSCc1nnc2sc(-c3ccccc3F)nn12	1772491351	DVCYXTQYSGPRQD-UHFFFAOYSA-N	280.353	2.855	0	50	CFAA	
O=C(c1cnsc1)N1CCC(c2cccc(O)c2)CC1	1857686266	OBFAACYEKWCCDT-UHFFFAOYSA-N	288.372	2.869	0	50	CFAA	
CC(C)=CCN1CCC(=O)N(Cc2ccccc2C)CC1	12200544	DNWGKYINQFXBBB-UHFFFAOYSA-N	286.419	2.996	0	50	CFAA	
CCC1CCC(NC(=O)c2c(C)noc2C)CC1	13330309	GPVQRNKUFWKJLJ-UHFFFAOYSA-N	250.342	2.990	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C	13955124	NWQJXEWBSOKUJU-UHFFFAOYSA-N	285.299	2.960	0	50	CFAA	
COc1ccc(NC(=O)CCc2ccccc2OC)cn1	15302168	NKTJPGWQDJJISV-UHFFFAOYSA-N	286.331	2.670	0	50	CFAA	
COc1cc(Br)c(NC(C)=O)cc1C	150097004	BIZWYBWOWHIAHL-UHFFFAOYSA-N	258.115	2.725	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc2c(c1)OCO2	1857684431	NOWJBEBBZJGSAK-YUTCNCBUSA-N	287.359	2.971	0	50	CFAA	
CCc1csc(Cn2ccnc2-c2ccnc(CC)n2)n1	1857732483	SBCLEOBWKMKGFW-UHFFFAOYSA-N	299.403	2.970	0	50	CFAA	
C/C=C(\C)CN1CCN(c2ccc(C(C)=O)cc2)CC1	279409	SBANNMOEYYSRDA-LNKIKWGQSA-N	272.392	2.977	0	50	CFAA	in-vitro
CCc1ccc(C(=O)N(C)C[C@@H]2CCn3ccnc3C2)cc1	328619335	FTDRGWRPZVDEDI-OAHLLOKOSA-N	297.402	2.780	0	50	CFAA	
CCOc1ccccc1C(=O)N[C@@]1(C)CCO[C@H]1C1CC1	363725555	QBIBVOOKLMWOGJ-RDJZCZTQSA-N	289.375	2.773	0	50	CFAA	
CCc1ccc(N2C(=O)C(Cl)=C(Cl)C2=O)cc1	4387925	GAZIJNSZSYHYBS-UHFFFAOYSA-N	270.115	2.811	0	50	CFAA	
O=C(O)[C@H]1[C@H]2CN(Cc3cc4ccccc4o3)CC[C@H]21	721220370	VYNMKDKTMIGXIW-VNHYZAJKSA-N	271.316	2.585	0	50	CFAA	
O=C(NCc1cccc2ccccc12)[C@H]1CCCO1	4727624	MRMYXWVYJXADLE-OAHLLOKOSA-N	255.317	2.635	0	50	CFAA	
CCCc1cnc(NC(=O)[C@@H]2CCCc3cncn32)s1	2325798585	CTNCGJGPWKMKBI-LBPRGKRZSA-N	290.392	2.808	0	50	CFAA	
CN1C(=O)COc2cccc(NC[C@](C)(F)C(C)(C)F)c21	2325801480	KRNOMDPCSYYZHQ-HNNXBMFYSA-N	298.333	2.930	0	50	CFAA	
c1cnc2c(c1)CN(CCN1CCCCCC1)CCC2	2325803930	KLLHUCXRQCORDF-UHFFFAOYSA-N	273.424	2.706	0	50	CFAA	
COc1ccc(CC(=O)N2CCc3ccccc32)cc1	29575	INOZKKRYQIHMSU-UHFFFAOYSA-N	267.328	2.827	0	50	CFAA	
COc1ccc(CNC(=O)Cc2cccs2)cc1	30682	KIXCLOXRBQEGGX-UHFFFAOYSA-N	261.346	2.616	0	50	CFAA	
Cc1ccc(C)c(NC(=O)NC(=O)C(F)(F)F)c1	81866	HQUDJUVHRZCLQA-UHFFFAOYSA-N	260.215	2.514	0	50	CFAA	
O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1	127194	ITKDRIBPGQEEOY-UHFFFAOYSA-N	279.255	2.634	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1C	135612	ZBVFKBUETFZJIK-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
COc1cc(OC)c(-c2nc3cnccc3n2C)cc1OC	191248	NPIZTLRTWDIQSF-UHFFFAOYSA-N	299.330	2.661	0	50	CFAA	
COc1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1	438238	MGHQMJCQZTVVCT-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
O=S(=O)(Cc1ccccc1Cl)Nc1ccccn1	614145	QVNABUCEGVXEMC-UHFFFAOYSA-N	282.752	2.677	0	50	CFAA	
CNC(=S)Nc1ccc(Br)cc1C	2883079	DCSDQEIGOHDQKL-UHFFFAOYSA-N	259.172	2.674	0	50	CFAA	
COCCNCCOCCOc1cc(C)cc(C(C)C)c1	3000980	ROUYFSRQNPEHRY-UHFFFAOYSA-N	295.423	2.750	0	50	CFAA	
CCCn1cc([C@H](CC(=O)O)C(=O)O)c2ccccc21	4058290	FBEVDZYOBTWNOJ-NSHDSACASA-N	275.304	2.694	0	50	CFAA	
O=C(OCc1ccccc1C(=O)O)c1ccccc1	4521197	QDENBWUYSUBCID-UHFFFAOYSA-N	256.257	2.742	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@H](C)N2CCC[C@H](C)C2)cc1	4834857	JBXDCVZZZNLFSO-GJZGRUSLSA-N	295.448	2.889	0	50	CFAA	
COC(=O)c1cn(C)c2ccc(Br)cc12	6658076	HYEVKYLKCUGBHK-UHFFFAOYSA-N	268.110	2.727	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2cccc(C)c2C)CC1	6729377	WHYBRQLYVPKCMK-UHFFFAOYSA-N	274.364	2.500	0	50	CFAA	
Cc1ccc(CN2CC[C@]3(CCc4ccccc4O3)C2)nn1	414455258	PCEDPBTWHUXFNF-GOSISDBHSA-N	295.386	2.755	0	50	CFAA	
O=C(NCc1ccsc1Br)NCC(F)F	225758586	CWOWKLQVOYYUMJ-UHFFFAOYSA-N	299.140	2.575	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O	8269704	CCIBXUDIDGMTIR-CQSZACIVSA-N	288.391	2.891	0	50	CFAA	
CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N(C)C	9061938	YDDQQHMODWFDBE-UHFFFAOYSA-N	285.409	2.633	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2C2CCCCC2)C1	227812593	GERNVYCTUDTLBA-RRFJBIMHSA-N	264.413	2.685	0	50	CFAA	
CCc1cc(OCCN2CCN(CC)CC2)ccc1Cl	20406325	KAOWNKMOWFMZCG-UHFFFAOYSA-N	296.842	2.919	0	50	CFAA	
CCN(CC)C[C@H](C)NCc1nc2ccc(C)cc2[nH]1	67871636	JHPSYOLRMPCJHF-ZDUSSCGKSA-N	274.412	2.691	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)C(C)C	29762236	KOCKGRCACWIDLW-NSHDSACASA-N	262.353	2.809	0	50	CFAA	
Cn1cc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O	2541364	RXUQGVQIIDGAKT-UHFFFAOYSA-N	278.695	2.629	0	50	CFAA	
CNC(=O)CCc1ccc(NC(=O)c2cccc(C)c2)cc1	66197206	JNKRDHIRLUVTDQ-UHFFFAOYSA-N	296.370	2.926	0	50	CFAA	
CC(C)(C)CN1CCN(CC2CCCCC2)C[C@@H]1CCO	20455008	VISXZZQCSWXEJY-KRWDZBQOSA-N	296.499	2.981	0	50	CFAA	
O=C(O)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1	169599	UKVDRRYYMSFVKM-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
Cc1ccccc1Cn1cc(NC(=S)NC(C)C)cn1	2798843	KPYAZSLXAXUOPB-UHFFFAOYSA-N	288.420	2.935	0	50	CFAA	
CC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1	3049277	SVMUBQHRXBEQFL-UHFFFAOYSA-N	289.356	2.831	0	50	CFAA	
CN(Cc1cc(-c2ccncc2)no1)Cc1ncccc1F	72164323	RWIUWWFMVNRXTB-UHFFFAOYSA-N	298.321	2.903	0	50	CFAA	
Cc1noc([C@@H](C)N(C)Cc2cc(CN(C)C)cs2)n1	215539789	HZUVYTULSAQRSE-SNVBAGLBSA-N	294.424	2.694	0	50	CFAA	
O=C(O)C(CCCOc1ccc2ccccc2c1)C(=O)O	71771032	ZSGUPXCTUULNLC-UHFFFAOYSA-N	288.299	2.784	0	50	CFAA	
CN(Cc1ccc(CCC(C)(C)O)cc1)Cc1ncc[nH]1	72472849	IUOBOYRDALEUTH-UHFFFAOYSA-N	287.407	2.745	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]1C(=O)N1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21	263534024	NSDJLAHEURICLF-JKJDWNRSSA-N	299.370	2.502	0	50	CFAA	
Cc1ccccc1OC1CN(C(=O)CCc2cccnc2)C1	82137524	QYXVJSFXHNIOEZ-UHFFFAOYSA-N	296.370	2.612	0	50	CFAA	
CC(C)(CC(=O)N1CCCOCC1)c1ccccc1	334904047	PPJZLZPLFUSUJH-UHFFFAOYSA-N	261.365	2.603	0	50	CFAA	
COc1ccc(-c2nc([C@H]3CCOC3)no2)c(F)c1F	96148977	ZMOVEXYEDRFRJA-ZETCQYMHSA-N	282.246	2.527	0	50	CFAA	
C[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCF)C1	92065737	OOEYJJCYZWRYEC-MRXNPFEDSA-N	293.338	2.556	0	50	CFAA	
CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)C1CCNCC1	237088328	RQAQOUVFHVZMPG-ZIAGYGMSSA-N	292.810	2.654	0	50	CFAA	
CNc1ccc(C[C@H]2COc3c(cccc3OC)C2)cn1	95359621	KZSROVOBOXPXCP-CYBMUJFWSA-N	284.359	2.926	0	50	CFAA	
c1ccc2[nH]c(CN3CCC[C@H](c4ccncn4)C3)nc2c1	97301411	OIAPIOAUWRSFME-ZDUSSCGKSA-N	293.374	2.733	0	50	CFAA	
CCc1cnc(NCC2(N3CCCC3)CCCC2)nc1	95352787	WMZYWKMNOBFLNL-UHFFFAOYSA-N	274.412	2.860	0	50	CFAA	
Cn1ccc2c(OCC(=O)Nc3ccncc3)cccc21	252503744	VGKXUZHQYJYPIV-UHFFFAOYSA-N	281.315	2.591	0	50	CFAA	
C1=C(c2nnc([C@@H]3CCOC3)o2)COc2ccccc21	299743541	LFGYNFDGJNSSEJ-LLVKDONJSA-N	270.288	2.507	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1cccn1C(C)C)c1nccn1C	534667090	MKHIKEDBECQIDA-CQSZACIVSA-N	288.395	2.930	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cc(Cl)ncc1C=O	261508830	XLHLQEDBXKXVDG-UHFFFAOYSA-N	256.689	2.895	0	50	CFAA	
Oc1ncc2cc(Cl)cc(Br)c2n1	263624785	UDUTWFPMNXXGHG-UHFFFAOYSA-N	259.490	2.751	0	50	CFAA	
CC[C@H](NC(=O)[C@H]1CC[C@@H](O)CC1)c1ccc(C)cn1	299798309	QSVOAPCCPVNLSF-MJBXVCDLSA-N	276.380	2.508	0	50	CFAA	
CCSC[C@H](C)NCCc1cn2ccccc2n1	584890473	ORVNGVPJPRGHMC-LBPRGKRZSA-N	263.410	2.608	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(-c2ccccc2)no1	670437315	XZZLFNIAGCIPGJ-WDNDVIMCSA-N	285.347	2.883	0	50	CFAA	
COCCn1nc(-c2ccc(Cl)cc2)nc1Cl	864235245	NGFIRZYEKDXELW-UHFFFAOYSA-N	272.135	2.898	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1	685945220	RNKVTFPFQYURIT-RBDSIQFVSA-N	277.339	2.565	0	50	CFAA	
CCN(CC)C(=S)SCCCc1ncc[nH]1	952992936	DOBPKIAGISTZHO-UHFFFAOYSA-N	257.428	2.702	0	50	CFAA	
C[C@H]1C[C@H](Nc2ncnc(-c3ccccc3)n2)CN1C1CC1	1875270173	GYMGHJLXGHVYER-JSGCOSHPSA-N	295.390	2.576	0	50	CFAA	
O=C(NCC1CC1)N(c1ccccn1)C1CCCC1	1875388223	RNKUPEZNUOUMEH-UHFFFAOYSA-N	259.353	2.950	0	50	CFAA	
Cc1ccc([C@@H](O)CNc2cc(C(F)F)ncn2)cc1	891810799	WOWVWTZGZUGODJ-LBPRGKRZSA-N	279.290	2.868	0	50	CFAA	
Cc1nn(C)c2ncc(COc3ccccc3C(=O)O)cc12	1775988609	GKSFBWQBLQDYEY-UHFFFAOYSA-N	297.314	2.554	0	50	CFAA	
COc1ccc(-c2n[nH]c(CC(C)C)n2)cc1OC	1776002278	JGNPCVOLFYAPJD-UHFFFAOYSA-N	261.325	2.687	0	50	CFAA	
CCCn1ncc(C(=O)N2C[C@H]3CCC[C@@H]2C3)c1C	1565527261	XCYMBCGXZKTGIP-QWHCGFSZSA-N	261.369	2.616	0	50	CFAA	
CC[C@H](CC(=O)N1CC[C@@H](N)C[C@H]1C)c1ccccc1	408519170	LNHWCGYCWFUNTN-IIAWOOMASA-N	274.408	2.909	0	50	CFAA	
O=C(N[C@H]1CCCc2cn[nH]c21)N[C@H]1CC12CCCCC2	271317131	AJVKOEHZAVAZJL-STQMWFEESA-N	288.395	2.809	0	50	CFAA	
CCOC(=O)c1cnc(Br)cc1Cl	206515574	DWZOFZXVHPZUIX-UHFFFAOYSA-N	264.506	2.674	0	50	CFAA	
C[C@H](O)[C@](C)(CNc1cnccn1)Cc1ccccc1	276729360	LDYDEVTZBAWVPQ-BBRMVZONSA-N	271.364	2.518	0	50	CFAA	
CCOC(=O)Nc1ccc(NC(=O)[C@@H](CC)[C@H](C)O)cc1	170610237	QHCVURKACRZPBX-GWCFXTLKSA-N	294.351	2.601	0	50	CFAA	
CO[C@]1(C)CCCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1	279602599	BGWDKPPBYKYZSQ-BDJLRTHQSA-N	293.411	2.548	0	50	CFAA	
Cc1ccc2c(c1)CCN2C(=O)[C@@H]1OCC[C@@H]1C(C)C	585083085	YPZNDSSFUDVRIW-GDBMZVCRSA-N	273.376	2.945	0	50	CFAA	
CCOc1cccc([C@@H](C)NCc2cc(OC)no2)c1	660189222	MAHIOOKIHCKIEU-LLVKDONJSA-N	276.336	2.933	0	50	CFAA	
CN(C)C[C@H]1CCN(c2cc(Nc3ccccc3)ncn2)C1	663789113	WMGWTZUQHSOWBZ-CQSZACIVSA-N	297.406	2.608	0	50	CFAA	
CCc1cc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)n(C)n1	668832882	SRKHBMAZAYJABV-SNVBAGLBSA-N	285.347	2.558	0	50	CFAA	
Cc1cc(CN(C)c2cc(C(C)C)nc(N)n2)ccn1	95363737	BQCYKWLQIRHJHZ-UHFFFAOYSA-N	271.368	2.522	0	50	CFAA	
CN(CC[C@H]1CCCCO1)C(=O)c1cc(Cl)cn1C	1506406261	FUCSIPMAUGGELA-GFCCVEGCSA-N	284.787	2.710	0	50	CFAA	
O=CNc1ccc(OC(F)(F)F)cc1Br	16159518	SPMBDIDHPBXCCV-UHFFFAOYSA-N	284.031	2.916	0	50	CFAA	in-vitro
Fc1cc(Br)ccc1[C@@H]1NCCc2nc[nH]c21	12243803	KNINEJFEMKSAON-NSHDSACASA-N	296.143	2.546	0	50	CFAA	
Cc1nc(Cl)ccc1I	12359454	AUYZDTDTYCKNNX-UHFFFAOYSA-N	253.470	2.648	0	50	CFAA	
O=Cc1ccc(N2CCSC2)c(Br)c1	169725284	NKPPXEUIRXSFBX-UHFFFAOYSA-N	272.167	2.772	0	50	CFAA	
CCOC(=O)c1nnc(Oc2ccc(F)cc2)s1	158571579	YHJILCXAPSEZRI-UHFFFAOYSA-N	268.269	2.646	0	50	CFAA	
Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O	3815485	JNDVEAXZWJIOKB-JYRVWZFOSA-N	296.326	2.833	0	50	CFAA	in-vivo
Cc1ccc(C)c(N2CCN(Cc3cn(C)c(C)n3)CC2)c1	1857703652	VBTNFWOZZZVNRC-UHFFFAOYSA-N	298.434	2.668	0	50	CFAA	
CCS(=O)(=O)c1ccc(-c2cccnc2N(C)C)s1	1875243202	WCIZXDFJUURXSO-UHFFFAOYSA-N	296.417	2.670	0	50	CFAA	
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C(C)(F)F	225838328	ZQJMGXFAYOLWLI-UHFFFAOYSA-N	293.317	2.761	0	50	CFAA	
O=C(c1ccoc1)N1CCN[C@@H](c2cccc(Cl)c2)C1	334210362	YHUZQZYWCYAUSI-CQSZACIVSA-N	290.750	2.720	0	50	CFAA	
Cc1cc(C)cc(O[C@H](C)C(=O)NCc2ccco2)c1	11637108	QGABGGSEHNNGER-CYBMUJFWSA-N	273.332	2.980	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@@H]1CO)c1ccc2ccccc2c1	153931969	DMOVXRKYZMNEPQ-SUMWQHHRSA-N	283.371	2.927	0	50	CFAA	
O=C(CN1CCC[C@@H]1C1CC1)Nc1ccc(Cl)nc1	851750204	AIDXIAAILCUMLW-GFCCVEGCSA-N	279.771	2.548	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N2CCC[C@@](C)(O)CC2)c1	221375371	LMOGVJCLIIXIEG-QGZVFWFLSA-N	275.392	2.609	0	50	CFAA	
Cc1cncc(CN(C)Cc2ccc(C(=O)O)cc2)c1	228612489	HZAQTXIZHNHVMB-UHFFFAOYSA-N	270.332	2.720	0	50	CFAA	
CN(C)CCN(C)Cc1ccc(OC(F)(F)F)cc1	23280582	JKSIQJWYDAVXET-UHFFFAOYSA-N	276.302	2.579	0	50	CFAA	
CC[C@@H](C)CC(=O)N1CCc2ccccc2[C@@H]1C(=O)O	167106246	DFJQOPLLFWRNDP-IAQYHMDHSA-N	275.348	2.633	0	50	CFAA	
Cn1cc(CN(Cc2ccc(F)c(F)c2)C2CC2)cn1	97694837	CEDJWCZOEIHJKA-UHFFFAOYSA-N	277.318	2.863	0	50	CFAA	
CN1CC2(CCN([C@H]3CCC(C)(C)C3)CC2)CC1=O	1258608445	KMORZOBGYSXUDG-ZDUSSCGKSA-N	264.413	2.509	0	50	CFAA	
COc1cc(C)cc(OC)c1CN[C@@H](C)C(C)(C)CO	2325777483	GDJPHZVWBKXKCZ-LBPRGKRZSA-N	281.396	2.509	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1cccc(C(=O)O)c1	136045	UKHWIOOSTWHHPI-UHFFFAOYSA-N	289.262	2.541	0	50	CFAA	
O=C1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@H]12	207710	HARZRCTWABIBKX-UONOGXRCSA-N	257.333	2.660	0	50	CFAA	
CCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1	286233	MPPBKTRSBBRDKN-UHFFFAOYSA-N	267.760	2.509	0	50	CFAA	
COc1ccc(CNC(=O)[C@H](C)Oc2ccccc2)cc1	355228	BQKWZWRCXUBEEK-ZDUSSCGKSA-N	285.343	2.779	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	397883	RASUCJZQQDCYQW-OLZOCXBDSA-N	261.321	2.825	0	50	CFAA	
O=Cc1ccccc1OCC(=O)Nc1ccc(F)cc1	454504	IOIGFNIGWKFCHT-UHFFFAOYSA-N	273.263	2.656	0	50	CFAA	
O=C(NC(=S)NCc1ccccc1)C1CCCCC1	459196	ZETOHPOYUARVAD-UHFFFAOYSA-N	276.405	2.758	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1nncs1	473474	ARUZWJBBJRTTOG-MRVPVSSYSA-N	297.767	2.906	0	50	CFAA	
COc1cccc([C@H](O)c2cnc(C(C)C)n2C)c1OC	503543	HQDWNQYCJGJYSB-AWEZNQCLSA-N	290.363	2.642	0	50	CFAA	
O=C1Nc2ccccc2NC2=NC[C@H](c3ccccc3)[C@@H]12	2172349	BBPHKRQZUUTHKD-IUODEOHRSA-N	277.327	2.863	0	50	CFAA	
Cc1nc(=N[C@H](C)Cc2cccs2)[nH]c(C)c1C	2356144837	OAEQKHSKAIDLIT-SECBINFHSA-N	261.394	2.928	0	50	CFAA	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cc(F)ccc2F)C1	6741360	WKLHSGBXSORQNV-UWVGGRQHSA-N	289.347	2.631	0	50	CFAA	
Fc1ccccc1OC1CCN(CCn2ccnc2)CC1	20109875	ADJDQAPXSINKNJ-UHFFFAOYSA-N	289.354	2.566	0	50	CFAA	
CNC(=O)C[C@H](C)N(C)Cc1cc(C)c(C)cc1C	65393523	SVHUVXWVNXQNDL-AWEZNQCLSA-N	262.397	2.568	0	50	CFAA	
CN1CCC(NC(=O)CCc2cccc3ccccc23)CC1	65362440	GMXYUSLZQIGFBK-UHFFFAOYSA-N	296.414	2.983	0	50	CFAA	
c1cncc(-c2noc(C3(c4cccnc4)CC3)n2)c1	328595035	IXLGFRLQESDOGY-UHFFFAOYSA-N	264.288	2.607	0	50	CFAA	
CCOC(=S)SCc1cn2ccccc2n1	1427189	XRWBPLNYHPXYOS-UHFFFAOYSA-N	252.364	2.889	0	50	CFAA	
COC(=O)c1ccc2c(c1)C(=O)c1ccccc1CO2	3134223	BCKOLYPIPZRJEL-UHFFFAOYSA-N	268.268	2.597	0	50	CFAA	
C[C@H](NC(N)=O)c1noc([C@@H]2CC[C@H]3CCCC[C@H]3C2)n1	253430157	JUXXWMKDJYCJRF-WHOHXGKFSA-N	292.383	2.873	0	50	CFAA	
COC(=O)[C@@H](C)N[C@H]1CCC[C@H](c2ncccc2C)C1	253431867	VBFAGTQNOLOIDV-RDBSUJKOSA-N	276.380	2.567	0	50	CFAA	
O=C(O)CCCN1CCC[C@H](C(=O)c2ccc(F)cc2)C1	151154240	ZMWHSSONWJLNDK-ZDUSSCGKSA-N	293.338	2.585	0	50	CFAA	
Fc1ccc(Br)cc1[C@H]1NCCc2nc[nH]c21	36047747	AHHBGBXRCZNNPO-LLVKDONJSA-N	296.143	2.546	0	50	CFAA	
CCOC(=O)c1cnc2c(F)cccc2c1N(C)C	32616700	DTMRVLFRMSYJPH-UHFFFAOYSA-N	262.284	2.617	0	50	CFAA	
CN(C)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2F)CC1	72161465	MWRCWHYZEZDASI-LBPRGKRZSA-N	297.349	2.913	0	50	CFAA	
Cc1cc(C(=O)NCc2ncccc2C)cc(Cl)n1	125803411	YRQXTLRINFUDOP-UHFFFAOYSA-N	275.739	2.677	0	50	CFAA	
O=C(c1ccc2c(c1)CNC2)N1CCC[C@H]1c1cccnc1	262111177	JUQUHLRNIRGPRH-KRWDZBQOSA-N	293.370	2.662	0	50	CFAA	
CC[C@](OC(C)=O)(c1ccccc1)[C@H]1CCN(C)C1	71772248	JGSQNSNIRULOTK-HOTGVXAUSA-N	261.365	2.807	0	50	CFAA	
OC[C@@H]1CCCN1Cc1cnc(-c2ccccc2)s1	218899578	HCSUCLBRKZHRTF-ZDUSSCGKSA-N	274.389	2.767	0	50	CFAA	
CC[C@@H](CO)Nc1ccc(-c2nc(CC(C)C)no2)cn1	72407927	RTWUWTFYMVDHCA-LBPRGKRZSA-N	290.367	2.513	0	50	CFAA	
O[C@@H](C[C@@H](O)C(Cl)(Cl)Cl)c1ccccc1	71771233	JZWKDUCKNLOMLX-DTWKUNHWSA-N	269.555	2.841	0	50	CFAA	
Cn1c(-c2cccc(Oc3ccccc3)c2)noc1=O	340475302	XOTWUUHTYLYKCY-UHFFFAOYSA-N	268.272	2.833	0	50	CFAA	
CCc1oc2ccccc2c1C(=O)N[C@H]1CCOC1	179079061	QBFWWNUCBCIVJC-JTQLQIEISA-N	259.305	2.514	0	50	CFAA	
COc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C	225248320	SUONBYIWBOHSJV-OBJOEFQTSA-N	259.349	2.922	0	50	CFAA	
CC(=O)Nc1ccc(C)cc1NC(=O)C[C@H]1CCCOC1	193124829	KVFPVQRKJKKGBJ-CYBMUJFWSA-N	290.363	2.709	0	50	CFAA	
Nc1c(Br)cnc(Cl)c1Br	40118253	JSWRREFUDHGVFW-UHFFFAOYSA-N	286.354	2.842	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN(C)Cc1ccccc1	46344830	LJEUSUPNPMLNNP-QGZVFWFLSA-N	285.387	2.867	0	50	CFAA	
O=C(NCCC1CCCC1)N1CC(c2ccccn2)C1	426641430	CQUCDBLIWNNOOU-UHFFFAOYSA-N	273.380	2.771	0	50	CFAA	
C[C@H]1CCCN1c1ncnc2c1Cc1ccccc1OC2	95511948	ZLHUATWJDFYPBG-LBPRGKRZSA-N	281.359	2.949	0	50	CFAA	
O=C(NCCn1ccnc1)c1ccc2sccc2c1	91646051	NDBVDKMPLXMERG-UHFFFAOYSA-N	271.345	2.528	0	50	CFAA	
O=[N+]([O-])c1ccnc(Br)c1Br	149318699	VAKAKIOOAPRHTR-UHFFFAOYSA-N	281.891	2.515	0	50	CFAA	
COc1cc(Cl)ccc1-c1nc([C@@H]2CCOC2)no1	96166187	TXNMRISCHRASMS-MRVPVSSYSA-N	280.711	2.903	0	50	CFAA	
N[C@H]1CN(C(=O)CCCCc2ccccc2)C[C@@H]1C1CC1	91876605	SNQIPOCYMVZABV-SJORKVTESA-N	286.419	2.595	0	50	CFAA	
C[C@@H]1[C@H](Cc2ccccc2)CCN1CCCC(=O)O	266998107	BPDRUEZSKYWLFB-HIFRSBDPSA-N	261.365	2.804	0	50	CFAA	
Cc1cccc(C(=O)NCC2(O)CCCC2)c1Cl	162935370	SALAVRBLXANMMA-UHFFFAOYSA-N	267.756	2.683	0	50	CFAA	
CCC1=NO[C@H](CN(C)Cc2cnc3ccccc3n2)C1	252504229	VIOCGSQJTAPKKS-AWEZNQCLSA-N	284.363	2.617	0	50	CFAA	
C[C@H]1CCCc2ccccc2[C@H]1NC(=O)c1cc[nH]c(=O)c1	185021428	GRRNYDNLVGOEQF-SJCJKPOMSA-N	296.370	2.818	0	50	CFAA	
CC1(C)NC(=O)Nc2cccc(Br)c21	606242740	AMAOLWSCSCLRIT-UHFFFAOYSA-N	255.115	2.819	0	50	CFAA	
c1ccc(N2CC[C@@H](NCC3(Cn4ccnc4)CC3)C2)cc1	534652475	CQEGDTLBJKFQJW-MRXNPFEDSA-N	296.418	2.532	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(OC(F)F)cc(Cl)c1Cl	263623239	FWDVAUDUHBUPHD-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
C/C=C/C(=O)N1CCO[C@@H](Cc2ccccc2Cl)C1	534651746	BHERRAFKMKBNRS-NDRDAGNVSA-N	279.767	2.686	0	50	CFAA	
CCCc1nc(CNC(=O)c2cncc(F)c2)cs1	534658795	JYEKEEGHVGGSOX-UHFFFAOYSA-N	279.340	2.560	0	50	CFAA	
CCc1nc([C@@H](N)C(C)(C)C)n(-c2ccc(OC)cc2)n1	823560472	HHHSEVBYUVXNPQ-CQSZACIVSA-N	288.395	2.884	0	50	CFAA	
O=c1cc(-c2ccccc2)c2ccc(O)c(CO)c2o1	828809065	XCBSUPWJRLIPLZ-UHFFFAOYSA-N	268.268	2.658	0	50	CFAA	
CC(C)CC(C)(C)NC(=O)NC[C@H](O)c1cccc(O)c1	584886234	OEMDYQZEDODLDP-AWEZNQCLSA-N	294.395	2.550	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)C(=O)Cn1cccc1	584900090	GXECOTLRQHUHIH-UHFFFAOYSA-N	292.766	2.809	0	50	CFAA	
O=C(O)c1cccc(CN2CCCC[C@H]2c2cccnc2)n1	584897011	KBZCSYAZVLPYTA-INIZCTEOSA-N	297.358	2.902	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)NC/C=C/c1ccccc1	584893562	SVMAEDIJJXBPRU-DHINHOHASA-N	288.391	2.910	0	50	CFAA	
CC(C)c1nccc(CN(C)CC2(CO)CCCC2)n1	670455460	ZZINFLIWTLNHRR-UHFFFAOYSA-N	277.412	2.585	0	50	CFAA	
COCCCc1cc(O)nc(-c2cccc(F)c2)n1	1776004067	MOYSVMKSOIPGGO-UHFFFAOYSA-N	262.284	2.567	0	50	CFAA	
CC1=Nc2ccc(Cl)cc2[C@@](O)(c2ccccc2)N1N	60138512	IEQYCNKKNGEMAN-HNNXBMFYSA-N	287.750	2.773	0	50	CFAA	in-vitro
CN(C(=O)Cc1ccc(C(F)(F)F)cc1)c1ccn(C)n1	274763599	IMLYXDKFFVMKBW-UHFFFAOYSA-N	297.280	2.644	0	50	CFAA	
CC(C)c1nnc(COc2ccc3c(c2)NC(=O)CC3)o1	276505593	YCZQJLRNWQDDEO-UHFFFAOYSA-N	287.319	2.657	0	50	CFAA	
C=Cc1cnc2c(c1)nnn2COCC[Si](C)(C)C	170009250	KVZDSQISKJRTCX-UHFFFAOYSA-N	276.416	2.782	0	50	CFAA	in-vitro
CC(C)c1nsc(COC(=O)CCc2ccco2)n1	170600099	VCIANVFIVPALKY-UHFFFAOYSA-N	280.349	2.931	0	50	CFAA	
O=C(O)c1cnc(/C=C/c2ccc(O)c(F)c2)s1	170692334	UDBPZGQULYIFNE-DUXPYHPUSA-N	265.265	2.856	0	50	CFAA	
O=C(Cc1ccccc1)N1CCCCC[C@H]1c1ncon1	189630404	LAPBQKXWQZJRLO-AWEZNQCLSA-N	285.347	2.756	0	50	CFAA	
Cc1c(CN(C)CCC(=O)O)oc2c(C)cccc12	649819793	GMJJUUROUNCGSB-UHFFFAOYSA-N	261.321	2.956	0	50	CFAA	
CC[C@H](C)C[C@@H](NC(=O)c1ccoc1C1CC1)C(=O)OC	566261307	DOAUUEDPGLAKIR-GXFFZTMASA-N	293.363	2.865	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2ccoc2C(=O)O)CC1	571768724	NDTHSWJMMFVHRT-ZDUSSCGKSA-N	281.352	2.759	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1cnc(SC)nc1	1506396755	NZQKAGQADVWMGB-GFCCVEGCSA-N	277.393	2.769	0	50	CFAA	
COc1cc(C(=O)Nc2cn(C)nc2C)c2ccccc2n1	1529152756	WKAAZNAFUNNLCF-UHFFFAOYSA-N	296.330	2.538	0	50	CFAA	
CCOc1ccc(NCC(=O)n2nc(C)cc2C)cc1	38928	QFNDOQYAKAGWPN-UHFFFAOYSA-N	273.336	2.651	0	50	CFAA	
Cc1nn(Cc2ccc(Br)cc2)c(C)c1N	2388739	ISCVDXHEVQURAS-UHFFFAOYSA-N	280.169	2.893	0	50	CFAA	in-vitro
O=C(O)/C=C/c1ccccc1OCC(=O)Nc1ccccc1	463885	FYAWQQWRIAEZMX-ZHACJKMWSA-N	297.310	2.802	0	50	CFAA	
Cc1cccc2nc(N3CCC[C@H](n4cncn4)C3)oc12	1615044284	NEUJRIUHOOLGDR-LBPRGKRZSA-N	283.335	2.569	0	50	CFAA	
CCc1cc(O)ccc1-c1ccc(C(=O)NCCOC)o1	1772810146	CLZZOYPIYWVEBN-UHFFFAOYSA-N	289.331	2.591	0	50	CFAA	
CC(=O)c1cnc(NCCSC(F)(F)F)nc1C	1772710974	VAVYJVJCDUSIQV-UHFFFAOYSA-N	279.287	2.653	0	50	CFAA	
CC(C)C(NS(=O)(=O)Cc1ccccc1F)C(C)C	12382026	CQJKTZPIYPYYEG-UHFFFAOYSA-N	287.400	2.926	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)C2CC2)cc1	12404116	NMZUWRIWHVEIMN-JTQLQIEISA-N	260.337	2.563	0	50	CFAA	
CC1=C(C)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	13155047	LWHPATCRRWDZNZ-GASCZTMLSA-N	269.344	2.918	0	50	CFAA	
CSCCC(=O)N1CCO[C@H](CCCC(C)C)C1	15065528	FWBADAMQJLVCDW-CYBMUJFWSA-N	273.442	2.793	0	50	CFAA	
Cc1cc(S[C@H](C)C(=O)Nc2nc(C)cs2)ncn1	16622508	JSBBAGMQNXIAAJ-SECBINFHSA-N	294.405	2.669	0	50	CFAA	
CC(C)[C@](C)(CO)NC(=O)c1ccc(OCC2CC2)cc1	241338706	MDDNUZQLFVQSIT-KRWDZBQOSA-N	291.391	2.612	0	50	CFAA	
Cc1cc(C(=O)NCCc2ccc[nH]2)oc1Br	935150683	FYCCOEGZJBXYAW-UHFFFAOYSA-N	297.152	2.651	0	50	CFAA	
O[C@@H](CNC1Cc2ccccc2C1)c1ccccc1F	130392287	ONHLRYZEGPNEFJ-KRWDZBQOSA-N	271.335	2.616	0	50	CFAA	
c1ccc(N2CCCN(C[C@@H]3CCCOC3)CC2)cc1	334199349	NICOUHDFSUJMSC-INIZCTEOSA-N	274.408	2.625	0	50	CFAA	
Cc1cc(C(=O)N2CCC(C3(O)CC3)CC2)ccc1F	652664444	DXGYEYVXXWUDGQ-UHFFFAOYSA-N	277.339	2.511	0	50	CFAA	
COc1cccc(-n2nc(C)nc2CC[C@H]2CCCO2)c1	2325849511	RFZDKYRPQYXWLS-CQSZACIVSA-N	287.363	2.696	0	50	CFAA	
CCOc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)cc1	174810	SECVMSAYDWBWJD-MZBDJJRSSA-N	289.375	2.867	0	50	CFAA	biogenic
Cc1nn(C)cc1CNC(=O)Nc1cccc(Cl)c1	355707	KCXVAUTZGSKSJB-UHFFFAOYSA-N	278.743	2.704	0	50	CFAA	
Cc1cc(C)c(NC(=O)OCc2ccc[n+]([O-])c2)c(C)c1	392503	RCJYQSVNVBAZQL-UHFFFAOYSA-N	286.331	2.994	0	50	CFAA	
COc1ccccc1NC(=O)CC(=O)c1cccc(O)c1	394180	IVFCQKXDLOIIIP-UHFFFAOYSA-N	285.299	2.612	0	50	CFAA	
Cc1ccc(C)c(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	397293	BGTXTRBJNFXNEH-CHWSQXEVSA-N	262.353	2.945	0	50	CFAA	
Cc1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)s1	610298	VHCBEKYZWKDDEA-PSASIEDQSA-N	285.438	2.634	0	50	CFAA	
CCc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=O	1818307	NIIWZEMRJDCUJU-UHFFFAOYSA-N	255.317	2.974	0	50	CFAA	biogenic
O=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1	2597425	NALDNBPQKSJDKB-UHFFFAOYSA-N	256.257	2.776	0	50	CFAA	
C[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	2876886	RETHJJBQOLOLEQ-NSHDSACASA-N	287.812	2.902	0	50	CFAA	
Cc1ccccc1OC(=O)NC(=O)c1ccccc1	3001611	FNXPXYKWCLGYJE-UHFFFAOYSA-N	255.273	2.924	0	50	CFAA	
Cc1ccc(-c2nc3ncccn3c2C=O)c(C)c1	4237740	SSUIZVNXXJAEIW-UHFFFAOYSA-N	251.289	2.826	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCC2)[C@H]1CC=CC[C@H]1C(=O)O	6700305	IWJYIRIHJRTGRH-LSDHHAIUSA-N	285.343	2.781	0	50	CFAA	
CC[C@@H](C)Cn1c([C@@H](C)NC=O)nc2ccccc21	6700907	PLVIYYKNVOJFMV-VXGBXAGGSA-N	259.353	2.889	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N[C@@H](C)[C@@H]1CCCO1	6725377	DPGGITDSHXMLNQ-AAEUAGOBSA-N	278.352	2.693	0	50	CFAA	
C[C@@H](NCc1ccnc(N2CCCCC2)c1)c1ncc[nH]1	225632565	WGXKJOJWSDGHOM-CYBMUJFWSA-N	285.395	2.646	0	50	CFAA	
COC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2F)C1	112941616	MPUWTLNZKDOEMD-SNVBAGLBSA-N	285.746	2.978	0	50	CFAA	
Cc1cc2c(OC[C@H](O)CN3CCCCC3)cccc2[nH]1	1405772	ABRVRWMUZLYYHR-CQSZACIVSA-N	288.391	2.702	0	50	CFAA	
CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccco1	9158493	OPZUTZQFERPTLN-UHFFFAOYSA-N	296.326	2.783	0	50	CFAA	
Clc1ccc(-n2nnnc2COc2ccccc2)cc1	9340156	PTOYUXOQSHINGW-UHFFFAOYSA-N	286.722	2.895	0	50	CFAA	
COc1ccccc1OCCCCCCN1CCOCC1	20038048	JVAHNWSQYOEOCQ-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	biogenic
c1ccc(CCc2n[nH]c(CCc3cccnc3)n2)cc1	65372709	HEJIIZBOXMBGDM-UHFFFAOYSA-N	278.359	2.770	0	50	CFAA	
Cn1c(CN[C@@H]2CCCSC2)nc2ccccc21	135696298	LRYFBVFHQBEXEP-LLVKDONJSA-N	261.394	2.559	0	50	CFAA	
CCN1C[C@H](CN(C)c2ccnc3ccccc23)CC1=O	1506425352	AJMRGSMWYWRZSY-ZDUSSCGKSA-N	283.375	2.539	0	50	CFAA	
CC(C)c1cnc(NC(=O)C(C)(C)c2cnc[nH]2)s1	330946689	HSUUXLNHZHCWPS-UHFFFAOYSA-N	278.381	2.906	0	50	CFAA	
COCCc1nc(CN[C@H](C)c2c(C)cccc2C)no1	351591009	AMUAPYDUMGDTQH-CYBMUJFWSA-N	289.379	2.726	0	50	CFAA	
COc1cc(N[C@H](C)c2nc3c(s2)CCCC3)ncn1	65382055	FYYGCGBOGRIAMX-SECBINFHSA-N	290.392	2.994	0	50	CFAA	
CC[C@H](N[C@H](C)c1cccc(O)c1)c1noc(C)n1	252498183	QWGXUIBOQUJAEM-RNCFNFMXSA-N	261.325	2.886	0	50	CFAA	
COCCN1CCN(C/C(C)=C/c2ccccc2)C[C@@H]1C	120823194	JJKXVCUJIYLMLX-MAUBAPBLSA-N	288.435	2.742	0	50	CFAA	
Fc1cnc(/C=C/c2ccccc2)nc1N1CCOCC1	65508764	VONXKBPZHZKVLB-VOTSOKGWSA-N	285.322	2.623	0	50	CFAA	
Cc1c[nH]nc1C(=O)Nc1cnc2ccccc2c1	146242136	MEIBVVFSUIOPLP-UHFFFAOYSA-N	252.277	2.519	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1	1457190	VKPMSTKKYDOXPN-STQMWFEESA-N	297.420	2.752	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2O)CC1	35605988	VWLYQXZHTYXYSC-UHFFFAOYSA-N	296.342	2.588	0	50	CFAA	
CC[C@H](F)CN1CCO[C@H](c2nc(C)cs2)C1	253429196	SHQDLTBQFMZJAC-QWRGUYRKSA-N	258.362	2.573	0	50	CFAA	
CCc1ccc(NC(=O)NCc2cc(C)nn2C)cc1F	253418651	XVOMJATVPOVHTI-UHFFFAOYSA-N	290.342	2.752	0	50	CFAA	
CC(C)(C(=O)NC[C@@H](O)c1ccccc1)c1ccc(O)cc1	253419955	DTKGJAOUCKWVGF-MRXNPFEDSA-N	299.370	2.520	0	50	CFAA	
CCN1/C(=C2/OC(=S)N(C)C2=O)Sc2ccccc21	33301988	LXBUTQPCVUNXDA-BENRWUELSA-N	292.385	2.561	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@](CO)(c3ccccc3)C2)n1	370287847	KGRFEJJICVDUCK-SFHVURJKSA-N	297.402	2.624	0	50	CFAA	
Cc1ccc(CNC(=O)N(C)C[C@@H]2CCCCO2)cc1	48843804	GZUZZIMGGPLCKP-HNNXBMFYSA-N	276.380	2.706	0	50	CFAA	
Cc1cc(N2CCO[C@@H](c3ccco3)C2)nc(C2CC2)n1	133415805	NJSVAFHWODMRGE-CQSZACIVSA-N	285.347	2.833	0	50	CFAA	
CCOc1ccc(C(=O)N[C@@H](C)Cc2cccc(C)n2)o1	222474757	NYULDJOCDHSJSA-LBPRGKRZSA-N	288.347	2.743	0	50	CFAA	
COCCOc1ccc(-c2cccc([C@@H](C)O)n2)cc1	426615081	HMVCBDGCTIOLCE-GFCCVEGCSA-N	273.332	2.827	0	50	CFAA	
O=C(Cc1cc(F)cc(F)c1)NCCCc1cccnc1	221445317	VPJLTMUIIMFXHN-UHFFFAOYSA-N	290.313	2.651	0	50	CFAA	
C[C@H](c1ccc(-c2ncccc2CN)cc1)N(C)C	426647420	XQWAZXXVVBVIBX-GFCCVEGCSA-N	255.365	2.830	0	50	CFAA	
Cc1cc(CN(C)C(=O)CC[C@@H](C)N2CCCC2)ccn1	426690269	JBCXXMITXNQYEM-OAHLLOKOSA-N	289.423	2.613	0	50	CFAA	
CCOC(=O)c1[nH]c2ccc(C)nc2c1Br	95627147	ZYDCUBBZDREOAG-UHFFFAOYSA-N	283.125	2.811	0	50	CFAA	
c1cn(CCCc2ccc(OCCN3CCCC3)cc2)cn1	91756768	FQFIHASTKXVGCD-UHFFFAOYSA-N	299.418	2.991	0	50	CFAA	
COC(=O)Nc1ccc(COC(=O)c2cccnc2)cc1	180297522	PYYDDHFLVSJUHR-UHFFFAOYSA-N	286.287	2.617	0	50	CFAA	
CCC[C@H]1CN(C(=O)CCc2ccccc2C)C[C@@H]1N	91871567	CUGLXFRPSSOTOQ-HOTGVXAUSA-N	274.408	2.513	0	50	CFAA	
O=C1NCCCc2[nH]c(-c3ccc(F)cc3Cl)nc21	95530749	GGGVBWNCRHBRLX-UHFFFAOYSA-N	279.702	2.545	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(CN2CCCC2)cn1	97785242	UYNYLXAAXZCXSC-UHFFFAOYSA-N	256.353	2.684	0	50	CFAA	
CCCCCC[C@H]1[C@H](C(C)=O)[C@@](C)(O)CC(=O)[C@H]1C(C)=O	248188411	IZGODBBOEQDHGP-IWCQGFGOSA-N	296.407	2.707	0	50	CFAA	
CC(C)c1nc2c([nH]1)C[C@@H](C(=O)N[C@@H]1C=CCCC1)CC2	299741996	APIIZQTUALSBFW-QWHCGFSZSA-N	287.407	2.863	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)C(=O)C[C@@H]1CCOC1	351545937	YEUIAGLQVRCDIE-NSHDSACASA-N	297.782	2.734	0	50	CFAA	
CSCC[C@H](C(=O)Nc1nccs1)n1cccc1	263587313	FKKOSAOIUNWMGS-SNVBAGLBSA-N	281.406	2.878	0	50	CFAA	
Cc1nn(C)c(C(=O)O)c1-c1ccc([C@H](C)N(C)C)cc1	534668548	PGLCYSZBTIONSP-NSHDSACASA-N	287.363	2.716	0	50	CFAA	
CCCSCCNC(=O)Nc1cccnc1Cl	299791394	FDOVSMPYVVDWNZ-UHFFFAOYSA-N	273.789	3.000	0	50	CFAA	
CC(C)=CCC[C@H](C)NCC1(CN2CCN(C)CC2)CC1	823789120	IPJHTADSFWYHKO-KRWDZBQOSA-N	293.499	2.739	0	50	CFAA	
FC(F)c1cncc(-c2cnn(C[C@@H]3CCOC3)c2)c1	629746539	JJHPKQQMHGGTDV-JTQLQIEISA-N	279.290	2.919	0	50	CFAA	
COc1cc(Br)ccc1C(=O)N1CCCC1	65337049	VBRHKYBMZIGYMK-UHFFFAOYSA-N	284.153	2.694	0	50	CFAA	in-vitro
Cc1ccc(F)cc1CNC[C@H]1CCO[C@@H]1c1cn[nH]c1	1775959410	UFKGKQVZMPKACC-WBMJQRKESA-N	289.354	2.725	0	50	CFAA	
Cc1cc(NCc2nnc(C3CC3)n2C2CC2)nc(C)n1	186490745	HHHLBWQMNCXHDF-UHFFFAOYSA-N	284.367	2.509	0	50	CFAA	
CCCN1CC(=O)N(c2c(C)cc(C)cc2C)C1=O	170615456	WRUWZVVPWLXDED-UHFFFAOYSA-N	260.337	2.790	0	50	CFAA	
C[C@H]1CN(C/C=C/c2ccccc2)C[C@]2(CCOC2)O1	280154330	DWSRFXOTNHZXJG-FDEGQTKMSA-N	273.376	2.580	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)N[C@@H](C)CCC(=O)O)c1	191158178	KNTLYCNNULGFPK-ZDUSSCGKSA-N	277.364	2.606	0	50	CFAA	
C[C@@H]1CSCCN(C(=O)c2ccc(Cl)cc2O)C1	191229798	IQEUXHJWMJGBNM-VIFPVBQESA-N	285.796	2.871	0	50	CFAA	
O=C1CCC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)N1	583122562	QUKQZGLJPOITRS-SNVBAGLBSA-N	287.146	2.601	0	50	CFAA	
O=C(CCCCc1ccccc1)N[C@@H]1C[C@H]2OCC[C@@H]12	1074565961	BXWSVBSJTREFNG-ARFHVFGLSA-N	273.376	2.693	0	50	CFAA	
CCOC(=O)[C@@]1(C(C)C)CCN(Cc2cscn2)C1	194862965	XSHCJCBWBJKNST-AWEZNQCLSA-N	282.409	2.554	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC2CCCC2)c(C)c1	6741580	MIRULEBQMZNUQN-UHFFFAOYSA-N	253.367	2.524	0	50	CFAA	
CCCc1nc(CNc2ncc(C)c(N(C)C)n2)cs1	1529119488	IJPLEIWLZRSPCP-UHFFFAOYSA-N	291.424	2.872	0	50	CFAA	
CN(C)Cc1ccc([C@H]2CCCN2Cc2cnn(C)c2)cc1	1529134067	ZRMRHEHIUZBGPH-GOSISDBHSA-N	298.434	2.819	0	50	CFAA	
CCCn1cnnc1[C@H](C)Nc1nc(C)ncc1Cl	1704327453	FIGYMILAEJLBSK-QMMMGPOBSA-N	280.763	2.613	0	50	CFAA	
CC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccccc1	1529078	BYHPOBHBBHWAIW-UHFFFAOYSA-N	279.336	2.898	0	50	CFAA	in-vitro
O=S(=O)(c1ccccc1)n1ccc2c(Cl)ccnc21	5126907	ZWIKJILDMNXRAR-UHFFFAOYSA-N	292.747	2.927	0	50	CFAA	in-vitro
COC(=O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1	124596495	ATDHFMLEQSTPSD-UHFFFAOYSA-N	288.130	2.885	0	50	CFAA	
CCN(C(=O)c1oc(-c2cnn(C)c2)nc1C)C(C)(C)C	1615049502	STIVNAXFBFFMOZ-UHFFFAOYSA-N	290.367	2.644	0	50	CFAA	
O=C(c1ccc2ncccc2c1)N1CCC[C@@H](C2(O)CC2)C1	1772814146	LNPYCJHDBOYRHX-OAHLLOKOSA-N	296.370	2.612	0	50	CFAA	
O=C(C1CCCC1)N1CCO[C@@H](Cc2ccc(F)cc2)C1	12471700	GFIMDZRVOLQRIS-INIZCTEOSA-N	291.366	2.786	0	50	CFAA	
CC[C@@H](C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1	13468106	VSOQEZYVFSTVEH-SNVBAGLBSA-N	290.388	2.957	0	50	CFAA	aggregator
CC(=O)Nc1cc(C(=O)NCc2ccccc2)ccc1C	16624749	BIUHWLHSIADMKS-UHFFFAOYSA-N	282.343	2.883	0	50	CFAA	
CCCC[C@H]1C(=O)N(c2nc(C)cc(C)n2)N=C1C	18222639	YYANIGZSZZJWEO-GFCCVEGCSA-N	260.341	2.622	0	50	CFAA	
FC1(F)CCN(c2cnccc2C(F)(F)F)C1	169725746	KKTKYPANTDVQGV-UHFFFAOYSA-N	252.186	2.946	0	50	CFAA	
CC(C)C[C@@]1(C)CCCN1c1nccn2cnnc12	408524005	PJRVDTFTIFCMBG-CQSZACIVSA-N	259.357	2.529	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)Nc1ccnn1C)C(C)C	125446178	ZIJWEZJLKJLKIV-CYBMUJFWSA-N	287.367	2.642	0	50	CFAA	
CC[C@H]1CCc2sc(C(=O)N3CCOCC3)cc2C1	13329650	BVBVQFBKCJBYHQ-NSHDSACASA-N	279.405	2.735	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)Nc1cccc(F)c1	245228032	ZFNXLHCLXFEODM-DUBDDPSESA-N	289.306	2.677	0	50	CFAA	
CO[C@H](COc1ccc(-n2cncn2)cc1)C1CCCC1	853670280	HXQWFZAUXPDVMU-MRXNPFEDSA-N	287.363	2.851	0	50	CFAA	
CC(C)(C)N1CCC(N[C@@H]2CCC[C@@H]3OCC[C@H]32)CC1	230164056	MOINEFTZFLKOLB-XHSDSOJGSA-N	280.456	2.797	0	50	CFAA	
Cc1cncn1-c1cc(C(=O)O)cc(C(F)(F)F)c1	117547560	GGSUKVFTTLTIJG-UHFFFAOYSA-N	270.210	2.898	0	50	CFAA	in-vitro
COc1cc(CN2CCCC[C@H]2[C@H](C)N)ccc1C	261950880	FYCOWUFFGMNIPM-ZFWWWQNUSA-N	262.397	2.705	0	50	CFAA	
COc1cc(-c2nc3cc(C)ccn3c2N)ccc1O	77157	LIFGUWSXDSOBHC-UHFFFAOYSA-N	269.304	2.606	0	50	CFAA	
O=C1NC[C@@H](CN(c2ccccc2)c2ccccc2)O1	194264	SOFIFLFJWXPHMN-HNNXBMFYSA-N	268.316	2.933	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C	309587	SZZAZESVMPZHKE-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
c1ccc(-c2nnc(CSc3ncccn3)o2)cc1	1371919	XKUTUQNWDHRFET-UHFFFAOYSA-N	270.317	2.819	0	50	CFAA	
CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=O	2401070	BXQCLJJLPDIFPU-UHFFFAOYSA-N	271.316	2.810	0	50	CFAA	
COCCNCCOc1cc(C)c(Cl)c(C)c1	2932443	NYCSUXDDNFSLPX-UHFFFAOYSA-N	257.761	2.572	0	50	CFAA	
CCOc1ccc(NC(=O)COc2ccccc2C=O)cc1	4201611	ZRNDNPGWMDZHSK-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
O=C(CN1CCc2ccccc2C1)Nc1ccc(F)cc1	4858631	QUZQCCQDCHWYBR-UHFFFAOYSA-N	284.334	2.823	0	50	CFAA	
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(Cl)c1	6700042	VDLTXGIQQVGSKO-UHFFFAOYSA-N	299.721	2.772	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(CCCOc2ccccc2)C1	6703846	KQDZOGXZCXAFJI-OAHLLOKOSA-N	291.391	2.731	0	50	CFAA	
Cc1cc(C)cc(N2C[C@H](C(=O)NC(C)(C)C)CC2=O)c1	9197726	GOUYZWQDZJXHMA-CYBMUJFWSA-N	288.391	2.571	0	50	CFAA	
Cc1cccc(NC(=O)C[C@H]2Nc3ccccc3OC2=O)c1	9484027	WPDRRLRCCIWCEV-CQSZACIVSA-N	296.326	2.723	0	50	CFAA	
CCc1noc([C@@H](C)N[C@H](C)Cc2ccc(C)cn2)n1	20209026	QKDKHIIQWPMDNY-VXGBXAGGSA-N	274.368	2.617	0	50	CFAA	
COCc1noc(C[C@H](c2ccc(O)cc2)C2CC2)n1	351175926	AGQALHAEHJUYGJ-ZDUSSCGKSA-N	274.320	2.658	0	50	CFAA	
CC(C)(C)c1n[nH]c([C@@H]2CN([C@@H]3C=CCCC3)CCO2)n1	229300966	KEEHNDSADKQOTQ-OLZOCXBDSA-N	290.411	2.584	0	50	CFAA	
O=C(C[C@@H]1CCCO1)N1CC=C(c2cccs2)CC1	172092705	MGKLBWSYOOAVLU-ZDUSSCGKSA-N	277.389	2.933	0	50	CFAA	
CC1(C)[C@H](NC(=O)CCc2cccs2)[C@@H]2CCO[C@H]21	230184528	NWIKPYXBVJXULO-IACUBPJLSA-N	279.405	2.610	0	50	CFAA	
CC(C)(CO)CNC(=O)C1(c2ccccc2)CCCC1	2512734	MNBUVTLMHZDEEH-UHFFFAOYSA-N	275.392	2.633	0	50	CFAA	
Nc1ccc(-c2nccc(CCC(F)(F)F)n2)cn1	71714838	FXOXNWHPKAIDMQ-UHFFFAOYSA-N	268.242	2.616	0	50	CFAA	
CC(C)n1[nH]c(=O)c2c1N=C(O)C[C@H]2c1cccc(O)c1	71281965	PZEAETQTTSETRP-NSHDSACASA-N	287.319	2.587	0	50	CFAA	
O=C(c1ccc2n[nH]cc2c1)N1CCOC[C@@H]1CC1CCC1	334739740	ZTESAEWTCQNNDI-HNNXBMFYSA-N	299.374	2.594	0	50	CFAA	
CN(C)C(=O)Nc1cccc(C(=O)N[C@H]2CCC2(C)C)c1	286770823	QCUUFQIXBMKZMB-ZDUSSCGKSA-N	289.379	2.699	0	50	CFAA	
c1ccc([C@@H]2CCCCN2CCn2cccn2)nc1	426398080	RCQMBIUJAWEVOV-HNNXBMFYSA-N	256.353	2.505	0	50	CFAA	
COc1ccc(-c2c(N3CCCC3)cnnc2O)cc1C	426599048	ZRHOWOPSZPFJIR-UHFFFAOYSA-N	285.347	2.766	0	50	CFAA	
Cc1ccc(CN(C)c2cc([C@H]3CCOC3)ncn2)cc1	426441738	HKJXWHDCGGEISL-HNNXBMFYSA-N	283.375	2.925	0	50	CFAA	
Cc1cnc(NC[C@H]2CCCN(Cc3ccco3)C2)nc1	95358845	GBHMOJKBNDCFRY-CQSZACIVSA-N	286.379	2.702	0	50	CFAA	
CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1CCOC1	97729536	ORJINSPZEBJQQE-GFCCVEGCSA-N	275.373	2.896	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)Cc1nc(C)sc1C	244633708	GIFQOGLYYXROSO-CYBMUJFWSA-N	296.436	2.720	0	50	CFAA	
CC(C)(NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1ccc2c(c1)OCO2	245344194	YAGLORHVSVGXTP-JYAVWHMHSA-N	287.359	2.813	0	50	CFAA	
Cc1csc(CN(Cc2cocn2)Cc2cocn2)n1	244788079	QIYXBYTWOKWEOC-UHFFFAOYSA-N	290.348	2.630	0	50	CFAA	
C[C@H](C(=O)NC1(c2ccccc2Cl)CC1)N1CCCC1	534655197	NEOBMIAJSXYGKZ-GFCCVEGCSA-N	292.810	2.930	0	50	CFAA	
NC[C@@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1	299800178	VSWNOLIDBXVREM-KRWDZBQOSA-N	288.435	2.592	0	50	CFAA	
COc1ccc(Cc2nc(C3CC=CC3)n[nH]2)cc1	824674580	PDQGWEVCOICDCL-UHFFFAOYSA-N	255.321	2.838	0	50	CFAA	
Cc1nc([C@@H]2CCC[C@H](N)C2)n(C2Cc3ccccc3C2)n1	827541536	JPNZZMSMJNZLST-CVEARBPZSA-N	296.418	2.911	0	50	CFAA	
CCCO[C@@H](C)CNC(=O)N(C)Cc1ccc(OC)cc1	584901406	AVRQYBXQGIQCJB-ZDUSSCGKSA-N	294.395	2.652	0	50	CFAA	
Cc1nc(-c2cccn2C)n(C2Cc3ccccc3C2)n1	670435233	STQLDOZLLVDTQI-UHFFFAOYSA-N	278.359	2.932	0	50	CFAA	
C[C@@H](CCO)SCc1cc2ccccc2oc1=O	952992660	QUBAISVOYMFEKU-JTQLQIEISA-N	264.346	2.797	0	50	CFAA	
O=C(c1ccc2nonc2c1)N1CC[C@H]2CCCC[C@@H]2C1	1875266375	CNNYURYTXBAPAX-DGCLKSJQSA-N	285.347	2.875	0	50	CFAA	
CCOCCc1nc(-c2cc(C)nc3ccccc23)n[nH]1	1776006325	UUOFFIBPCMWUPJ-UHFFFAOYSA-N	282.347	2.907	0	50	CFAA	
CCc1ccc2occ(C(=O)N3Cc4cnn(C)c4C3)c2c1	585087640	AKNNVLOWQBDFMC-UHFFFAOYSA-N	295.342	2.885	0	50	CFAA	
COc1cc(C[C@@H](C)NCCc2ccncc2C)ccn1	585117145	RZJFRKXLCGJBBS-CQSZACIVSA-N	285.391	2.557	0	50	CFAA	
Cc1ccc([C@@H](C)Nc2ncnc3[nH]ncc23)s1	170591682	JSJQJOXODJHRAZ-MRVPVSSYSA-N	259.338	2.896	0	50	CFAA	
CS(=O)(=O)Nc1ccc2[nH]c(-c3cccs3)nc2c1	170599506	HPIXKULPLPZZMU-UHFFFAOYSA-N	293.373	2.663	0	50	CFAA	
CC(C)n1ccc(NC(=O)N(C)Cc2nccs2)n1	280664410	DLONQWDDJPTHPO-UHFFFAOYSA-N	279.369	2.584	0	50	CFAA	
Cc1cc([C@H](C)NC[C@@H]2CCCO[C@H]2c2cc[nH]n2)no1	643926167	ALBPRGGLSHUJPJ-SLEUVZQESA-N	290.367	2.525	0	50	CFAA	
CC[C@H](C)C[C@H](NC(=O)c1ccoc1C1CC1)C(=O)OC	566261306	DOAUUEDPGLAKIR-GWCFXTLKSA-N	293.363	2.865	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H]3COC(C)(C)C3)c2c1	664144406	JEVNQFKDOFKVCN-NSHDSACASA-N	257.337	2.918	0	50	CFAA	
CNc1nc(C(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)cs1	71730520	VLCRXGFKUOLLSB-CAODYFQJSA-N	291.420	2.693	0	50	CFAA	
CCC(=O)[C@@H]1CCCN(c2ccc(C(C)C)nn2)C1	1506428414	PTXACUYXIANJMF-GFCCVEGCSA-N	261.369	2.796	0	50	CFAA	
Cc1nn(C)cc1NC(=O)c1scc2c1CCCC2	1529197149	LCCRIWUIYORGJQ-UHFFFAOYSA-N	275.377	2.921	0	50	CFAA	
CC(=O)c1ccc(-c2ccc3c(c2)CN(C)C3=O)nc1	1875248412	OVXZGOFZQSSCBC-UHFFFAOYSA-N	266.300	2.537	0	50	CFAA	
Cc1c(F)cccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	620550	AVXROKPROSLEOP-GHMZBOCLSA-N	277.295	2.740	0	50	CFAA	
N=C(O)[C@H]1CCCN1C(=O)Cc1cccc(Cl)c1F	335473504	BBVRNFKAUKNCDO-SNVBAGLBSA-N	284.718	2.548	0	50	CFAA	
C[C@H](CCO)CN[C@H](C)c1nc(Cl)ccc1F	1615587463	MFFJVIGWHMVWEL-RKDXNWHRSA-N	260.740	2.543	0	50	CFAA	
COc1ccc(C(=O)N2C[C@H](C)OCC2(C)C)cc1Cl	585085749	NEEWRWHVKYDWCX-JTQLQIEISA-N	297.782	2.988	0	50	CFAA	
COc1cccc(CCCN[C@]23CCC[C@H]2NCC3)c1	1616041092	KAMUGPUKEUXUAR-SJORKVTESA-N	274.408	2.502	0	50	CFAA	
CC[C@H]1COCc2nnc(COc3ccccc3Cl)n21	1772815884	BBAMVEIMPGGCBW-JTQLQIEISA-N	293.754	2.992	0	50	CFAA	
Oc1ccc(CC2CCN(c3ccncc3F)CC2)cn1	1772811600	WKFZGWGFCKDFCL-UHFFFAOYSA-N	287.338	2.780	0	50	CFAA	
C[C@@H]1C[C@H](n2ccnc2-c2cccc(O)c2)CCN1C	1857723451	GJXACFBLCOBHSK-TZMCWYRMSA-N	271.364	2.911	0	50	CFAA	
CSCC(C)(C)C(=O)N1CCC[C@@H](c2nccn2C)C1	240555788	GXGKBFPIDUCTKY-GFCCVEGCSA-N	295.452	2.515	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1	130572	FQPAQXUCQSQPHL-MRXNPFEDSA-N	297.310	2.668	0	50	CFAA	
COC[C@H](C)C(=O)N1CCC[C@@H]1c1ccccc1C	264097243	TVJCQQYXZHOTAV-DZGCQCFKSA-N	261.365	2.941	0	50	CFAA	
O=C(COc1ccccc1F)NCc1ccccc1	612690	SINGMCGQCPDINY-UHFFFAOYSA-N	259.280	2.521	0	50	CFAA	
Cn1c(N[C@H](CN)C2CCCCC2)nc2ccccc21	155837047	ZMEHTPIDLHYZCA-CQSZACIVSA-N	272.396	2.893	0	50	CFAA	
Oc1n[nH]c(CS[C@H]2CCSc3ccccc32)n1	2325741757	BFMPDJNGMCAOMC-JTQLQIEISA-N	279.390	2.981	0	50	CFAA	
CN(C)/C=N/c1cc(Br)cc(F)c1C#N	146467794	WFSBUKVQYMFJDJ-MKMNVTDBSA-N	270.105	2.681	0	50	CFAA	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1	100760	NYINCMQJDVVGCO-GRUGVGOFSA-N	291.709	2.791	0	50	CFAA	
COC(=O)c1c(-c2ccc(OC)cc2)csc1N	105315	ZGOUZQMMKJXNQQ-UHFFFAOYSA-N	263.318	2.793	0	50	CFAA	
O=C(O)c1cccn(Cc2c(Cl)cccc2Cl)c1=O	169391	RUZABLVUWOYTIX-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
CCOc1cc(C=O)ccc1OCC(=O)Nc1ccccc1	375438	IQUVNNKPGICZQK-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
CCn1c(C)nc2c(Br)c(O)ccc21	441181	ZHHFXVYZIZSYCC-UHFFFAOYSA-N	255.115	2.833	0	50	CFAA	
O=Cc1cn(CC(=O)NC2CCCCC2)c2ccccc12	578810	DQRRFBLSDKVIEP-UHFFFAOYSA-N	284.359	2.903	0	50	CFAA	
CCCCC(=O)Nc1ncc2c(n1)C(=O)CC(C)(C)C2	2867932	OHBBPKFBHXXXBF-UHFFFAOYSA-N	275.352	2.760	0	50	CFAA	
CC(C)N(C)CCOC(=O)c1ccc(Cl)cc1	2971404	LXVAGLRESFCJNM-UHFFFAOYSA-N	255.745	2.837	0	50	CFAA	
O=C(NCCO)c1cc(-c2ccccc2)nc2ccccc12	3003568	OAOSBEVEDGNIGU-UHFFFAOYSA-N	292.338	2.624	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1ccccc1F	3383464	XTHWIFUHRHRROV-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1	3811315	GZVBVBMMNFIXGE-CQSZACIVSA-N	281.421	2.680	0	50	CFAA	in-vitro
Cc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1C	4310091	YWVFABJMNMGLIF-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
C[C@@H](CN1CCCCC1)OC(=O)c1cccc(F)c1	4804206	HFPPAMJHFMDHBC-LBPRGKRZSA-N	265.328	2.857	0	50	CFAA	
CCc1c(C)sc2nc(-c3nccs3)[nH]c(=O)c12	225746399	HRFWBILARQXQBZ-UHFFFAOYSA-N	277.374	2.979	0	50	CFAA	
O=C(Nc1ccccc1)c1cccnc1N1CCCC1	20407028	QYQPVGPDXZCYML-UHFFFAOYSA-N	267.332	2.934	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCC(N2CCCC2)CC1	100878125	SISFUPYKHBPBII-HRCADAONSA-N	260.425	2.759	0	50	CFAA	
COc1cccc2c(C(=O)Nc3scnc3C)n[nH]c12	348855415	YFYSOUHLYPZCQF-UHFFFAOYSA-N	288.332	2.589	0	50	CFAA	
Cc1ccsc1CCNC(=O)CC[C@H]1CCCCN1C	65466915	XMRZOCJAIOBCOM-CQSZACIVSA-N	294.464	2.980	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@@H](c2sccc2C)[C@H](O)C1	65469423	JJSUCUHHKFLAJQ-CHWSQXEVSA-N	279.405	2.700	0	50	CFAA	
O=C(Nc1ccnn1C1CCCC1)c1cscn1	63453085	HWCKVUKUHGACIG-UHFFFAOYSA-N	262.338	2.707	0	50	CFAA	
c1cc(Cn2cccn2)cc(-c2nc(C3CC3)n[nH]2)c1	65407774	JBDFZVJJCMUSLF-UHFFFAOYSA-N	265.320	2.594	0	50	CFAA	
Oc1ccc(Cc2nncn2-c2ccc(F)cc2)cc1	67713373	OEYWTWZNVBTGTR-UHFFFAOYSA-N	269.279	2.703	0	50	CFAA	
CCn1ncc(-c2cc(C(F)(F)F)n3nccc3n2)c1C	2770748	BZOFOXOLSDICJC-UHFFFAOYSA-N	295.268	2.940	0	50	CFAA	
CCCN1CCC(Nc2ccc3c[nH]nc3c2)CC1	4009683	VEWNVSGUYKYRKY-UHFFFAOYSA-N	258.369	2.849	0	50	CFAA	
c1ccc2c(CNC[C@@H]3CCc4nccn4C3)coc2c1	328624794	COOJPJAUIQSVFU-ZDUSSCGKSA-N	281.359	2.982	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2cc3sccc3[nH]2)no1	188591148	JZUXUGUMMJTIPD-UHFFFAOYSA-N	275.333	2.798	0	50	CFAA	
O[C@@H]1CCOC[C@@H]1[C@H]1CCCN1c1ccc2ccccc2n1	359300587	MVCCRKYHJOQFJM-DJIMGWMZSA-N	298.386	2.601	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2CCC(c3cnc[nH]3)CC2)c1	336522010	RIZIJVKEMIUQLD-UHFFFAOYSA-N	287.338	2.877	0	50	CFAA	
Cc1ncsc1CCCNC(=O)CCc1cccnc1	221196281	WPKOYBDYDUWULV-UHFFFAOYSA-N	289.404	2.528	0	50	CFAA	
O=C(Nc1cccc(-c2nnc3n2CCCC3)c1)C1CC1	221634662	DKRDDRYYJNEKRB-UHFFFAOYSA-N	282.347	2.630	0	50	CFAA	
O=C(Nc1ccccc1O)c1csc(NC2CC2)n1	40283578	FTHFBDXERODFSS-UHFFFAOYSA-N	275.333	2.675	0	50	CFAA	
c1cc(-c2nnn(CCc3ccc4c(c3)CCO4)n2)cs1	178447965	KFQNUTOSLZSQBU-UHFFFAOYSA-N	298.371	2.579	0	50	CFAA	
CCn1cc(C(=O)Nc2ccc3c(c2)CCCN3)cn1	179035931	XRTUDNIFJRCONF-UHFFFAOYSA-N	270.336	2.513	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)[C@@H]2CC[C@H](N)C2)cc1	236663241	XFJPXIJVOMWQCO-KGLIPLIRSA-N	260.381	2.900	0	50	CFAA	
COc1ccc(CN(C)Cc2cnccn2)cc1Cl	97546503	OEUDJCFEKAAACP-UHFFFAOYSA-N	277.755	2.771	0	50	CFAA	
Cc1ccc(F)c(-c2nc([C@@H]3CCOC3)no2)c1F	96152648	PYJDPQVQQJGXSC-MRVPVSSYSA-N	266.247	2.827	0	50	CFAA	
CCOc1ncccc1-c1cnc2nc(C)[nH]c2c1	96132636	CUOVWDKDTRIPNC-UHFFFAOYSA-N	254.293	2.727	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CO)c1cccc(Cl)c1	146665811	SWYMATJMMKRYJJ-NSHDSACASA-N	271.744	2.898	0	50	CFAA	
Cc1cc2c(cc1CN1CCCC[C@@H]1CC(=O)O)OCO2	97217357	HABFJQWUVNFTTK-CYBMUJFWSA-N	291.347	2.553	0	50	CFAA	
Cc1cnc(NC[C@H]2COc3ccccc3C2)nc1N(C)C	91965512	BQDVZEFOAVTIMD-ZDUSSCGKSA-N	298.390	2.514	0	50	CFAA	
Cc1[nH]nc(CN2CCCN(C3CCCC3)CC2)c1Cl	97766517	CWBVPWFHQYAQEJ-UHFFFAOYSA-N	296.846	2.822	0	50	CFAA	
Fc1ccc(C2=CCN(C[C@@H]3CCOC3)CC2)cc1	244748656	OLVRCPJMXLVRHN-ZDUSSCGKSA-N	261.340	2.951	0	50	CFAA	
CCc1nc(CN2CCC[C@H]2c2ccc(F)cc2)n[nH]1	244828601	TZEBIONGGLYNHF-ZDUSSCGKSA-N	274.343	2.843	0	50	CFAA	
COCCOc1ccc(NC(=O)c2ccco2)cc1	14646231	VFJCONCODPLKKM-UHFFFAOYSA-N	261.277	2.557	0	50	CFAA	
Cn1cnc(-c2cccc(NC(=O)c3cccc(F)c3)c2)n1	183708241	QTUFKXWYIWOANI-UHFFFAOYSA-N	296.305	2.874	0	50	CFAA	
CCc1ocnc1C(=O)N[C@@H](C)c1ccc(OC)c(F)c1	351257570	XRYGIARNYOCQQA-VIFPVBQESA-N	292.310	2.876	0	50	CFAA	
CC(C)(C)[C@H]1CCCN(Cc2cnc(C(=O)O)cn2)CC1	530160867	FEEXKZYXXQJOHD-LBPRGKRZSA-N	291.395	2.823	0	50	CFAA	
CC[C@H](OC)c1nc(-c2ccccc2)nn1CC(C)(C)O	822663295	HLVZYLZTXIQWJZ-ZDUSSCGKSA-N	289.379	2.814	0	50	CFAA	
CC(C)(O)[C@H]1CCN(Cc2cccc3[nH]ccc23)C1	670450519	LJORNOOYGCXQPU-ZDUSSCGKSA-N	258.365	2.761	0	50	CFAA	
C=CC(=O)N1CCC(c2nc(C)c(C)s2)CC1	863971312	OCGNVUWCWLFIPJ-UHFFFAOYSA-N	250.367	2.652	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1n[nH]cc1C(=O)O	685939226	YPGJCMXUHQTUGZ-JTQLQIEISA-N	295.339	2.570	0	50	CFAA	
O=C(Nc1ccccc1OC[C@H]1C[N@@]1CC1CC1)C1CC1	1875380828	BDZSACYKMWMLFR-AUUYWEPGSA-N	286.375	2.508	0	50	CFAA	
CC[C@H](C)C(=O)Nc1ccccc1NC(=O)CCOC	952969931	GOPLLUOYXNSRSU-NSHDSACASA-N	278.352	2.646	0	50	CFAA	
CC1=NO[C@@H](CNCc2cccc(Br)c2)C1	877871071	JTJXFSFAENAMMR-GFCCVEGCSA-N	283.169	2.704	0	50	CFAA	
COC[C@@H](c1ccccn1)N(C)Cc1cccc(O)c1	952970155	QSDUHKFZSKWWKA-INIZCTEOSA-N	272.348	2.607	0	50	CFAA	
C[C@H]1Cc2cc(NC(=O)CN3CCCCCC3)ccc2O1	952981605	SPPZENIYGUJWTE-ZDUSSCGKSA-N	288.391	2.825	0	50	CFAA	
C[C@H]1C[C@H]1c1nc(-c2ccc3oc(O)nc3c2)no1	888095467	IGBQCEMFIQNTPJ-POYBYMJQSA-N	257.249	2.707	0	50	CFAA	
CC(C)C[C@@H](NC(=O)Cc1cn[nH]c1)c1ccccc1	1775987256	UTDLBPIBNPLKPR-OAHLLOKOSA-N	271.364	2.856	0	50	CFAA	
Clc1cccc(-c2noc(CC[C@H]3CCNC3)n2)c1	134611452	IIKFQLPAUQPNKU-JTQLQIEISA-N	277.755	2.932	0	50	CFAA	
CCOC(=O)c1cn2cccc(C(F)(F)F)c2n1	82695344	WZLPRVSGJRYTIQ-UHFFFAOYSA-N	258.199	2.530	0	50	CFAA	in-vitro
O=C(Nc1ccc(OC2COC2)cc1)Nc1ccccn1	186888293	KYXMOMDHGCOFSN-UHFFFAOYSA-N	285.303	2.503	0	50	CFAA	
O=C1OCCN1CCCN[C@@H]1CCC[C@@H](C(F)(F)F)C1	189313430	AXDNOQXRSXXTSF-GHMZBOCLSA-N	294.317	2.539	0	50	CFAA	
Cc1csc([C@@H](C)CNCc2cn(C(C)(C)C)nn2)n1	191591453	NOIFSLXHYHWKAG-JTQLQIEISA-N	293.440	2.691	0	50	CFAA	
Cc1cccc(Cc2c(CO)nc3n2CCCC3)c1	575444716	BJIVRONJVZSPGM-UHFFFAOYSA-N	256.349	2.611	0	50	CFAA	
CCC(=O)Nc1cccc(Cl)c1N1CCN(CC)CC1	5027961	AAWXCDWJQRGIIO-UHFFFAOYSA-N	295.814	2.830	0	50	CFAA	
Cc1ccc(CNC(=O)COc2ccccc2F)cc1	5064892	GBYPGTVZWLQQOA-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
OCCNc1nc(Nc2ccccc2F)nc2ccccc12	16319898	WXJFFRLCFBLCPN-UHFFFAOYSA-N	298.321	2.917	0	50	CFAA	
Cc1nc(CC(=O)NCc2ccsc2)c(C)s1	19742698	MZLCTRAGGPLOGH-UHFFFAOYSA-N	266.391	2.680	0	50	CFAA	
CO[C@H](C(=O)N(C)CCC1CCOCC1)c1ccccc1	154355396	DTVZWIGJMZCDCC-INIZCTEOSA-N	291.391	2.649	0	50	CFAA	
c1ccc2c(-c3cncnc3)nc(N3CCOCC3)cc2c1	1240375012	QDDWGWKBKAJVEW-UHFFFAOYSA-N	292.342	2.528	0	50	CFAA	
CC(C)(C)OC(=O)NCC1(C(=O)O)C[C@H]2CCC[C@@H]2C1	1857779720	CKCQCKYSHDFJMR-GHMZBOCLSA-N	283.368	2.792	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCC[C@@H](O)C2)cc1C	227513997	LCLXDXZERQWTPX-DZGCQCFKSA-N	261.365	2.584	0	50	CFAA	
CC(C)n1ccnc1CN(C)Cc1cscn1	195515255	ZYYMIAWPOAWOCF-UHFFFAOYSA-N	250.371	2.553	0	50	CFAA	
CCCCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	2989222	FJXQWZKSZGDTDP-NSHDSACASA-N	294.782	2.609	0	50	CFAA	
Cc1cc(=Nc2ncc(C)c(N(C)C)n2)c2ccccc2[nH]1	2100483847	SGWGPWVOOJUHCI-UHFFFAOYSA-N	293.374	2.873	0	50	CFAA	
Cc1occc1CN(C)C1=NC[C@@H](c2ccccc2)N1	2325771369	BFISPIZQQKDFLO-HNNXBMFYSA-N	269.348	2.720	0	50	CFAA	
C1=CCCC(CN2CCOC[C@H]2c2cc[nH]n2)CC1	2325809813	QDNSUCIRXOQUOY-HNNXBMFYSA-N	261.369	2.529	0	50	CFAA	
Cc1cc(=O)oc2cc(OC(=O)c3cccnc3)ccc12	362931	VBAZNHNBNBCERB-UHFFFAOYSA-N	281.267	2.716	0	50	CFAA	
CCCCOCCCNC(=O)c1ccc(OC)cc1OC	2739674	DCFXBTPWHQGBJL-UHFFFAOYSA-N	295.379	2.640	0	50	CFAA	
COc1ccc(OCCSc2ncccn2)cc1	2824062	HQTMMEONIZTDQQ-UHFFFAOYSA-N	262.334	2.656	0	50	CFAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2CCCOc1ccc(F)cc1	2356169659	GLFUIBQPKCZJBB-ZSHCYNCHSA-N	293.382	2.972	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H]1[C@@H]3CC=CC[C@@H]3C(=O)N1CC2	4795605	CDEBJPXHVFFDPH-IGCXYCKISA-N	299.370	2.726	0	50	CFAA	
C[C@@H](NC(=O)C(=S)NC1CCCC1)c1ccccc1	4813670	DULFHVYLIYWZEJ-LLVKDONJSA-N	276.405	2.723	0	50	CFAA	
FC(F)(F)c1cccc(OCCNC[C@@H]2CCCO2)c1	4841804	JUVXKBVGHYDEQN-ZDUSSCGKSA-N	289.297	2.853	0	50	CFAA	
CC(=O)N[C@@H](C)c1nc(-c2ccc(Cl)cc2)no1	4998124	RHTQYNAICUVVII-ZETCQYMHSA-N	265.700	2.587	0	50	CFAA	
O=C1c2cccnc2C(=O)N1Cc1ccccc1Cl	6701244	MMKSOIHTQKETOR-UHFFFAOYSA-N	272.691	2.531	0	50	CFAA	
COc1ccnc(N(C)[C@H](C)Cc2ccccc2C)n1	225546607	XHZSFVRLPAMIDX-CYBMUJFWSA-N	271.364	2.861	0	50	CFAA	
Cc1cc(O[C@H](C)C(=O)NC(C)C)ccc1Cl	8512068	PPHFSFRISWHJAZ-SNVBAGLBSA-N	255.745	2.940	0	50	CFAA	
Cc1n[nH]c(-c2ccc(NC(=O)C3CCCC3)cc2)n1	50897538	UQZNKSLIPNGGEZ-UHFFFAOYSA-N	270.336	2.909	0	50	CFAA	
CC(C)c1cc(-c2nn3c(C(C)C)nnc3s2)[nH]n1	22504360	DCFRYCNZCFQVMJ-UHFFFAOYSA-N	276.369	2.823	0	50	CFAA	
C[C@@H]1CN(C(=O)CCC2CCCCC2)C[C@@H](C)O1	466116	NRAXAGZJTDYJOX-CHWSQXEVSA-N	253.386	2.983	0	50	CFAA	
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N	1530762	KCLANYCVBBTKTO-UHFFFAOYSA-N	294.395	2.556	0	50	CFAA	biogenic,fda
Cc1cc2cc(Cn3cnc4ccncc4c3=O)ccc2[nH]1	32520312	SCVVSFVIQJINFH-UHFFFAOYSA-N	290.326	2.630	0	50	CFAA	
O=C(O)Cn1nc(C(F)F)c(Br)c1C1CC1	2537012	SJSXTDRAALFSRN-UHFFFAOYSA-N	295.083	2.545	0	50	CFAA	
Cc1nnc(CN2CCCN(C)c3ccc(F)cc32)s1	253418586	YBNUROPYHIJUKN-UHFFFAOYSA-N	292.383	2.832	0	50	CFAA	
CC(C)Cc1noc([C@@H](C)c2n[nH]c(=O)c3ccccc23)n1	32541259	VHTXWJPLJOXEHX-JTQLQIEISA-N	298.346	2.656	0	50	CFAA	
CC(C)c1cccc(N(C)C(=O)c2ccnc(CN)c2)c1	361607870	CYHYFBHZNPZKAJ-UHFFFAOYSA-N	283.375	2.940	0	50	CFAA	
C[C@@H]1CCO[C@@H]1C(=O)Nc1cc(-c2ccccc2)on1	154708177	HACWDUPDRREPLO-YGRLFVJLSA-N	272.304	2.705	0	50	CFAA	
CCOCCC(=O)N(C)Cc1cccc2ncccc12	77376681	OPSNMMCKMNHPQG-UHFFFAOYSA-N	272.348	2.620	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)N1[C@H]2CC[C@@H]1CNC2	77459648	LFRIOBWDSQSLIV-GASCZTMLSA-N	292.810	2.626	0	50	CFAA	
CN(C(=O)Nc1cnn(CC(F)F)c1)C1CCCCC1	174838400	ICHIJQJBWUSCCR-UHFFFAOYSA-N	286.326	2.945	0	50	CFAA	
Cc1noc(C2CC2)c1C(=O)NC[C@@H](O)C1CCCCC1	133205004	XQTBKNWQANCEFW-CYBMUJFWSA-N	292.379	2.531	0	50	CFAA	
CC(C)COCCN[C@H]1CCCC[C@@H]1n1cccn1	241371285	MMDYUGGSOFGFSZ-GJZGRUSLSA-N	265.401	2.629	0	50	CFAA	
CC[C@@H]1CN(CCn2cncn2)CC[C@H]1c1ccccc1	241326155	LZQBVWKWBCVNTA-NVXWUHKLSA-N	284.407	2.794	0	50	CFAA	
C[C@H](NC(=O)c1cnc[nH]1)c1cc2ccccc2o1	338031525	STGRVIDWJSMZHD-VIFPVBQESA-N	255.277	2.647	0	50	CFAA	
O=C1CCCc2c(I)cccc21	49588540	KFSAKKGZKAQYEI-UHFFFAOYSA-N	272.085	2.810	0	50	CFAA	
OCC(F)(F)c1ncc(C(F)(F)F)cc1Cl	220751540	AAJDYNJCNIEYIB-UHFFFAOYSA-N	261.577	2.838	0	50	CFAA	
COc1ccccc1CCC(=O)N(C)C[C@@H]1CCCCO1	221352238	VJWOOMGHHOHOBG-HNNXBMFYSA-N	291.391	2.655	0	50	CFAA	
COC(N1C=CC(=CN=O)C=C1)N1C=CC(=CN=O)C=C1	328578784	VUBMWPSRMZWOCB-UHFFFAOYSA-N	286.291	2.903	0	50	CFAA	
CN1CCC[C@H]1CCNC(=O)c1cc2cc(F)ccc2o1	426550664	RFXITIOTPPQMAT-ZDUSSCGKSA-N	290.338	2.786	0	50	CFAA	
CC[C@@H]1CN(C)CCCN1C(=O)c1cnc2ccccc2c1	614341095	GXDGSYIJPWCGMT-MRXNPFEDSA-N	297.402	2.791	0	50	CFAA	
COc1ccc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc1	177474199	HECNTOCSJSCRIF-CQSZACIVSA-N	297.310	2.524	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCc3c[nH]nc32)CC1	95698574	GUHLVJMVSXWZQM-UHFFFAOYSA-N	277.368	2.625	0	50	CFAA	
CSCCCNC(=O)CCc1nc2ccc(F)cc2[nH]1	97360152	GWSCPOOYZMBURC-UHFFFAOYSA-N	295.383	2.504	0	50	CFAA	
CC(C)n1ccnc1C1CCN(C(=O)c2ccccn2)CC1	92080438	MXTPLGBXNSZFCE-UHFFFAOYSA-N	298.390	2.879	0	50	CFAA	
CCC[C@H](CNc1ncnc2nc(C)cc(C)c12)N(C)C	95375148	MYPCAUIBWBAREG-CYBMUJFWSA-N	287.411	2.784	0	50	CFAA	
CSCc1noc(CC2CCN(C(C)C)CC2)n1	96162144	GZESFVMNHXEQAV-UHFFFAOYSA-N	269.414	2.596	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)CCCc1cn[nH]c1	97574969	IWTGKAUMPZQAJM-HNNXBMFYSA-N	286.379	2.737	0	50	CFAA	
CC(C)n1nc(-c2ccc(C(N)=O)cc2)nc1C1CCC1	91486868	QIRSDYSVHFRUSW-UHFFFAOYSA-N	284.363	2.892	0	50	CFAA	
O=C(NO[C@@H]1CCCCO1)[C@H]1C[C@H]1C1CCCCC1	162751342	QYQZJRCSPCILRK-MELADBBJSA-N	267.369	2.777	0	50	CFAA	
CC(C)(C(N)=O)c1ccc(C[C@H]2CCCCO2)cc1	92038046	RIIYUOIPODJIOZ-CQSZACIVSA-N	261.365	2.561	0	50	CFAA	
CCc1cccc(OC2CN(c3cccc([C@@H](C)O)n3)C2)c1	96152360	SPXRDTKOVSOJPS-CYBMUJFWSA-N	298.386	2.965	0	50	CFAA	
CC1(C)CC(=O)N(Cc2cncn2Cc2ccccc2)C1	95499614	ZGPWRGMNEJTLEI-UHFFFAOYSA-N	283.375	2.690	0	50	CFAA	
CCN(Cc1ccccn1)C(=O)c1cccc(OC)c1F	90635546	OMNMDPIXLZKLKA-UHFFFAOYSA-N	288.322	2.892	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1c1cccc(Cl)c1)[C@H]1CCCOC1	245339098	QLIRXKAZLMEVNS-IACUBPJLSA-N	279.767	2.739	0	50	CFAA	
Cc1ccoc1C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1	298378025	AXOWDIQMIXNGIH-MRXNPFEDSA-N	298.386	2.982	0	50	CFAA	
C[C@@H]1CCCN1C(=O)NCc1ccc(F)c(F)c1	267848054	MXFPYFYYVJSRKW-SECBINFHSA-N	254.280	2.659	0	50	CFAA	
Cc1ccccc1CC(=O)N1CCCC2(CCOCC2)C1	266242784	UAPXRPFKVZCVGM-UHFFFAOYSA-N	287.403	2.957	0	50	CFAA	
CCCC[C@@H](NC(=O)Nc1ccccc1SC)C(N)=O	299763539	WQRHIWZVJNIQDX-LLVKDONJSA-N	295.408	2.574	0	50	CFAA	
Fc1ccc2nc(CNC3CSCCSC3)[nH]c2c1	584896508	VQKSJEPWGCNJHQ-UHFFFAOYSA-N	297.424	2.640	0	50	CFAA	
Cc1nc(C[C@@H]2CCCCN2C)n(Cc2ccccc2)n1	670472810	GYCQQKBYCCOLPP-INIZCTEOSA-N	284.407	2.662	0	50	CFAA	
C[C@@H]1COC[C@@H](C)C1NCCCNc1ccccc1	863984690	YWIIPGKRHGVCRC-ZIAGYGMSSA-N	262.397	2.749	0	50	CFAA	
Cn1c(COc2cccc(F)c2)nc2ccccc2c1=O	685945172	NTWHTZSERRDRHK-UHFFFAOYSA-N	284.290	2.652	0	50	CFAA	
C[C@@]1(Br)C[C@H]1C(=O)Nc1cc2cc[nH]c2cn1	862140236	SEHPMJOLTUBFIG-QPUJVOFHSA-N	294.152	2.675	0	50	CFAA	
Cc1ccc(S(=O)(=O)N[C@H]2CCCC3(C2)N=N3)c(C)c1	1875279585	BFQHOBBQDYGZMP-LBPRGKRZSA-N	293.392	2.686	0	50	CFAA	
C=CC(=O)N[C@H](C)c1nnc(-c2ccccc2F)s1	1875366716	ALFUEKXTUSJAIN-MRVPVSSYSA-N	277.324	2.707	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1ccccc1C(F)(F)F	16651874	CNLTWTTWVJSPEZ-SECBINFHSA-N	273.254	2.614	0	50	CFAA	
C[C@@H](C[C@H](C)SC1CCCCC1)NC1(C(N)=O)CC1	888096123	LBSBOZJHQQJHOI-RYUDHWBXSA-N	284.469	2.827	0	50	CFAA	
CN1C(=O)N(C[C@@H]2C[C@H]3C=C[C@H]2C3)C(=O)[C@H]1c1ccccc1	1334413307	ZLBYGTQBPTVTAU-QCEMKRCNSA-N	296.370	2.834	0	50	CFAA	
Nc1cc(F)nc(N2CCC(Cc3cccnc3)CC2)c1	1775999495	URBSBNNVBAUJTH-UHFFFAOYSA-N	286.354	2.657	0	50	CFAA	
Cc1cnc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)o1	276039204	RWNLBMIHLIALPP-CQSZACIVSA-N	286.379	2.922	0	50	CFAA	
C[C@H]1C[C@H](C)CC[C@H]1NCCN1C(=O)Cc2ccccc21	221804351	LNVHOBJFTUGIKN-IJEWVQPXSA-N	286.419	2.990	0	50	CFAA	
CC1(C)CC[C@@H](C(=O)NCc2ccccc2Cl)O1	278272549	PAFXTJPIXPOWHF-LBPRGKRZSA-N	267.756	2.914	0	50	CFAA	
CCC(CC)[C@@H]1C[C@H](NC(=O)c2ccncc2)CCO1	170592870	ATCRMCDXAZNWND-CABCVRRESA-N	276.380	2.795	0	50	CFAA	
Cc1cc(C(=O)NCc2ccncc2C)ccc1F	170600981	AMLLLHXKDIREQL-UHFFFAOYSA-N	258.296	2.768	0	50	CFAA	
CC[C@@H](CO)NCCCc1ccc(OC(F)(F)F)cc1	170616099	KBNLUPLOHIYHQN-LBPRGKRZSA-N	291.313	2.878	0	50	CFAA	
COc1ccc(CCNC(=O)N2CCC(C)CC2)cc1F	170835877	UUMIXPBEGLDSFS-UHFFFAOYSA-N	294.370	2.818	0	50	CFAA	
Cc1nn(Cc2cc(F)ccc2Br)cc1CO	585123089	UMNUEKXESBJNAN-UHFFFAOYSA-N	299.143	2.634	0	50	CFAA	
Cc1nc2c([nH]1)C[C@@H](C(=O)N[C@H](C)c1cccs1)CC2	585655732	UCECXJRMBUVCAE-KOLCDFICSA-N	289.404	2.762	0	50	CFAA	
C[C@@H](NC(=O)c1cc(-c2ccn(C)c2)[nH]n1)C(C)(C)C	574890380	XZSMVPWBQSLFGE-SNVBAGLBSA-N	274.368	2.580	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1ccc2c(c1)OCO2	1506422357	QODSXGFGKHHUSQ-CYBMUJFWSA-N	273.332	2.986	0	50	CFAA	
Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2)n1	188359	JLDKEAOWQGNESL-CMDGGOBGSA-N	253.305	2.745	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)c1nn(C)cc1Cl	1529095159	MUQBUYRMFQBATG-UHFFFAOYSA-N	295.774	2.631	0	50	CFAA	
OC1(CNCc2c(Cl)cccc2Cl)CCOCC1	112717066	VADVDGVJTMXEBQ-UHFFFAOYSA-N	290.190	2.625	0	50	CFAA	
CCC(=O)Nc1ccc(NC(=O)c2cccnc2)cc1	780702	LYONBZLLEXUBNW-UHFFFAOYSA-N	269.304	2.682	0	50	CFAA	
c1ccc(OCc2noc([C@H]3C[C@@H]4CCCCN4C3)n2)cc1	1615055458	NMTWQYUSZQBMOJ-KBPBESRZSA-N	299.374	2.990	0	50	CFAA	
Cc1ncc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)cn1	1772815534	NQKUNGIANGPPKL-LLVKDONJSA-N	292.342	2.961	0	50	CFAA	
CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccon1	16604079	ULBAQADDZJNYHG-NSHDSACASA-N	264.256	2.610	0	50	CFAA	
COc1cc(-c2nccn2-c2cnn(C(C)C)c2)ccn1	1857686524	ABPOIDHDYOBMRH-UHFFFAOYSA-N	283.335	2.720	0	50	CFAA	
C[C@@H](CCC(=O)Nc1ccccc1Cl)C(=O)O	617119	GVVKUGVLBJILAR-QMMMGPOBSA-N	255.701	2.779	0	50	CFAA	
Fc1cc(F)c(I)cc1F	2541387	UPCKPWDYXMTASO-UHFFFAOYSA-N	257.980	2.709	0	50	CFAA	in-vitro
C[C@@H]1CCCN(CCCOc2ccccc2C=O)C1	4840955	NFZNCLYYQZNOCZ-CQSZACIVSA-N	261.365	3.000	0	50	CFAA	in-vitro
Cc1ccccc1CC(=O)N[C@@H]1CCN(c2ccccc2)C1	264534996	SJTDQIWINSQPSH-QGZVFWFLSA-N	294.398	2.933	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)c1cccc2c1OCC2	931536217	FVKJPPQZWQRRPG-UHFFFAOYSA-N	285.347	2.726	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl	29257	KIIAWKQUYVATPI-VIFPVBQESA-N	274.147	2.902	0	50	CFAA	
Cc1nn(C)cc1CNc1ncc(C(F)(F)F)s1	225632591	PLNBJKIFSUTSAZ-UHFFFAOYSA-N	276.287	2.816	0	50	CFAA	
CCCn1nnnc1CN[C@@H]1CCCC[C@@H]1C(C)(C)C	119472622	PHNMJOXJYDAQFK-QWHCGFSZSA-N	279.432	2.778	0	50	CFAA	
CCN(Cc1ccccc1)C[C@@H](O)COc1ccccc1	4991310	NLFDCJIOQNLUBO-QGZVFWFLSA-N	285.387	2.948	0	50	CFAA	
CCC[C@@H](C)NC(=O)CN1CC[C@@H](c2ccccc2)C1	229720602	HKLWRDKEQSPEPS-GDBMZVCRSA-N	274.408	2.781	0	50	CFAA	
NC[C@@H]1CCCCN1C(=O)CCc1ccccc1Cl	130881414	CXBVJLHNWYUEIC-ZDUSSCGKSA-N	280.799	2.612	0	50	CFAA	
Oc1cccc2c1CCCN2Cc1n[nH]c2c1CCCC2	2325806018	MIMIVUWFNSLZHF-UHFFFAOYSA-N	283.375	2.947	0	50	CFAA	
O=C(NC[C@@H]1CC2CC1C2)c1cc(-c2cc[nH]n2)ccc1F	2325810905	MZBHNRYOZMXBJZ-GDKBPFBDSA-N	299.349	2.992	0	50	CFAA	
Cc1c[nH]c2cccc(OC[C@@H](O)CNC(C)(C)C)c12	185560	XAIVBZMKIMCTMO-LBPRGKRZSA-N	276.380	2.604	0	50	CFAA	
Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C	473857	CACLSACREDIJKA-UHFFFAOYSA-N	295.386	2.661	0	50	CFAA	
O=C(Nc1cccc(Br)c1)c1cnsn1	479773	MUWFBOATMRXLKX-UHFFFAOYSA-N	284.138	2.553	0	50	CFAA	
NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	2036827	LNLMGKOHYYEWMY-UHFFFAOYSA-N	285.734	2.690	0	50	CFAA	in-vitro
COC(=O)Cc1cccc(OCc2ccccc2)c1	2506757	PGBWCJFWJDBDOY-UHFFFAOYSA-N	256.301	2.981	0	50	CFAA	
C[C@H](O)c1cccc2cc([C@H](O)CNC(C)(C)C)oc12	2540780	GTYMTYBCXVOBBB-GXFFZTMASA-N	277.364	2.908	0	50	CFAA	in-vitro
COc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1	2821277	QYAJDSZPZOJCQH-UHFFFAOYSA-N	291.376	2.851	0	50	CFAA	
COc1ccc(CNC(=O)c2cccc(OC(C)=O)c2)cc1	4841914	XWNIMWLIQXPUFV-UHFFFAOYSA-N	299.326	2.551	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(CCOc2ccccc2C=O)C1	6701091	ZTEAACLPCHETDX-OKILXGFUSA-N	261.365	2.856	0	50	CFAA	
Cc1ccc(CC(=O)NCc2ccccc2F)cc1	6729498	MITFTEFSLRYZSL-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
Cc1cccc(NC(=O)NCCN2CCCCC2)c1	6742637	SANZRLAGMNBKMF-UHFFFAOYSA-N	261.369	2.602	0	50	CFAA	
CCOc1cccc(C(=O)Nc2ccccc2C(=O)NC)c1	8723134	UYCPFHDLXHLMLX-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
Cn1cnc(-c2noc(-c3ccccc3-c3ncc[nH]3)n2)c1	20820808	MQDRLCRRDQSMPB-UHFFFAOYSA-N	292.302	2.527	0	50	CFAA	
CSc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1	101479852	SGAMUWPYXPKUJP-COPLHBTASA-N	297.445	2.875	0	50	CFAA	
Cc1ncsc1NC(=O)C[C@@H](C)c1c(C)n[nH]c1C	343857284	GFKMWVVBPHEVBA-SSDOTTSWSA-N	278.381	2.924	0	50	CFAA	
Cc1ccc(CN2CCN(C(=O)c3ccoc3C)CC2)cc1	20367228	ZECRAOCCROYYKK-UHFFFAOYSA-N	298.386	2.854	0	50	CFAA	
c1coc(CN2CCC[C@H](c3nc(C4CC4)no3)C2)c1	20294354	WCMGYVUMSAZKQX-LBPRGKRZSA-N	273.336	2.920	0	50	CFAA	
CCCCOC(=O)N1CCCC2(CCNCC2)CC1	67818085	GIRPKMLGIGXKHY-UHFFFAOYSA-N	268.401	2.779	0	50	CFAA	
CCc1cnc(C)nc1NC[C@H](C)n1nc(C)cc1C	65507094	JWQKMUREOKWLSH-LBPRGKRZSA-N	273.384	2.834	0	50	CFAA	
CC[C@H](C)[C@@H]1NC(=O)N(C[C@@H]2C[C@H]2c2ccccc2)C1=O	348896328	AICGMUKNNFVINP-MXAVVETBSA-N	286.375	2.757	0	50	CFAA	
Cc1cccc(-n2cnnc2[C@H](C)N2CCCC2)c1	67784937	XJEPTUIODLAFJK-ZDUSSCGKSA-N	256.353	2.733	0	50	CFAA	
CC(C)CCC[C@H](C)CCOC(=O)CN1CCOCC1	20058080	QXBBMYXFNAUUHP-HNNXBMFYSA-N	285.428	2.714	0	50	CFAA	
CO[C@@H]1CCC[C@H]1NC(=O)C(C)(C)C1CCCC1	252481791	CRZVZBRYDXYWLU-CHWSQXEVSA-N	253.386	2.887	0	50	CFAA	
CCc1ncc2c(n1)CN(C(=O)c1ccc(Cl)s1)C2	67851679	OJNBWMVQKYQTPH-UHFFFAOYSA-N	293.779	2.910	0	50	CFAA	
CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	39619146	RQEVAGQWBQPHNH-UHFFFAOYSA-N	259.271	2.619	0	50	CFAA	
CCN1C(=O)O[C@](C)(CCc2ccccc2)[C@]1(C)O	117322	SBWBIAMQMZZGPM-CABCVRRESA-N	263.337	2.559	0	50	CFAA	
Cc1ccccc1O[C@@H](C)CC[C@@H](C)NCCO	2931856	QFKMWHPIUDSPJK-KGLIPLIRSA-N	251.370	2.513	0	50	CFAA	
Cc1cc(C)nc(N2C[C@H](O)C[C@H]2c2cccc(F)c2)n1	253417062	LPLXHZMRFSSITA-CABCVRRESA-N	287.338	2.545	0	50	CFAA	
c1ccc2[nH]c([C@@H]3CCCN(c4cnccn4)C3)nc2c1	77515989	HZSPXRLGYDEXML-GFCCVEGCSA-N	279.347	2.737	0	50	CFAA	
Cc1noc(C)c1-c1ccc(NC(=O)C2CC2)nc1	32511604	WOOQKIYEHVONDQ-UHFFFAOYSA-N	257.293	2.702	0	50	CFAA	
CC[C@H]1CCCN(C(=O)c2c(F)ccc(O)c2F)C1	253419420	PZEYZWPSIYRMQJ-VIFPVBQESA-N	269.291	2.933	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1cccn1C(C)C	219258589	YDKRYGRUVMUDDB-JTQLQIEISA-N	274.368	2.900	0	50	CFAA	
Cn1cc(C(=O)O)c2cc(Br)ccc21	34607265	WQZLFFJMRKTCMU-UHFFFAOYSA-N	254.083	2.639	0	50	CFAA	
Cc1cccc2c1O[C@@H](c1nc(C3CCOCC3)no1)C2	333378552	AOQFXIJKAXSCMY-CYBMUJFWSA-N	286.331	2.948	0	50	CFAA	
C[C@H]1CN(C(=O)c2cc(F)ccc2F)c2cccnc2O1	158667613	CZDKWWWYOHRGSP-VIFPVBQESA-N	290.269	2.788	0	50	CFAA	
Cc1ccc2ccc(C[C@H](O)CNC(C)(C)C)nc2c1	71771768	PFJIJCSFGZGVOK-HNNXBMFYSA-N	272.392	2.835	0	50	CFAA	
CCN(C(=O)c1coc2ccccc12)[C@H]1CCOC1	336400987	LLJJJCPLCCPUAX-NSHDSACASA-N	259.305	2.684	0	50	CFAA	
CN(CCC1CCOCC1)C(=O)c1ccc(O)c(Cl)c1	137718779	SGTFSZLVGXBLHO-UHFFFAOYSA-N	297.782	2.934	0	50	CFAA	
CC(=O)N(C)c1cccc(NC(=O)c2ccco2)c1	44821736	JUVFWVYZZHZVSR-UHFFFAOYSA-N	258.277	2.515	0	50	CFAA	
CC(C)c1nnc([C@H](C)NC(=O)CC2=CCCC2)o1	426387313	RILITBIRPRBNIE-JTQLQIEISA-N	263.341	2.871	0	50	CFAA	
CCN(Cc1noc(C)n1)C(=O)c1cc2ccccc2[nH]1	220170036	PBFHINNPJWBQNB-UHFFFAOYSA-N	284.319	2.522	0	50	CFAA	
COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1OC	225268271	CRCRHMZNNXWDFZ-GMXVVIOVSA-N	275.348	2.622	0	50	CFAA	
Cc1cccc2nc(CCN(C)C(=O)[C@@H]3CC3(C)C)[nH]c12	426525820	FVMKBWWIZRPLOD-LBPRGKRZSA-N	285.391	2.918	0	50	CFAA	
CSCC(=O)N1CCC2(CC1)OCCc1ccsc12	335819472	WFKFNUIJQUFTRE-UHFFFAOYSA-N	297.445	2.502	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)CCn1nccc1C	244774116	POFYQBIKEHNRNO-OAHLLOKOSA-N	258.369	2.670	0	50	CFAA	
Fc1ccccc1CN1CCCC[C@@H]1c1nc[nH]n1	182728521	RLCOIZBUTBTMFI-CYBMUJFWSA-N	260.316	2.671	0	50	CFAA	
Cc1cc(-c2ccccc2)nc(CN2CCC[C@@H](N)CC2)n1	252487797	IBSCGOBDCDGGSL-MRXNPFEDSA-N	296.418	2.765	0	50	CFAA	
CC1(C)C[C@H](N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)C(C)(C)O1	685939665	FEVWOZLZEQKKFU-WUHRBBMRSA-N	267.413	2.736	0	50	CFAA	
Cc1ccc(F)c2[nH]c(C(=O)N(C)C3(CN)CCC3)cc12	876868004	SRMNMMXEANQYQR-UHFFFAOYSA-N	289.354	2.569	0	50	CFAA	
CC(C)C(=O)Nc1cccc(C(=O)NCCn2cccc2)c1	952988971	BCCFWRVQKQWIAF-UHFFFAOYSA-N	299.374	2.513	0	50	CFAA	
CCc1c(C(=O)N(CC)c2cccnc2)cnn1CC	1415738695	RRBOJBDKWNJAQL-UHFFFAOYSA-N	272.352	2.527	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C2CCS(=N)(=O)CC2)CC1	1775956450	CLGODGHBRANWLK-UHFFFAOYSA-N	288.413	2.500	0	50	CFAA	
CC[C@H](C)N(C(=O)[C@H](C)OC[C@@H]1CCCO1)[C@@H](C)CC	222214008	QRANNFHPNJLXAY-AJNGGQMLSA-N	285.428	2.996	0	50	CFAA	
COc1cccc(N2C(=O)[C@H](c3ccccc3)N(C)C2=O)c1	170091214	IKMMLZHODWJJIT-HNNXBMFYSA-N	296.326	2.835	0	50	CFAA	
Cn1ccnc(N[C@H]2c3ccccc3CCC2(C)C)c1=O	676884526	XPURKJUQBUNLDJ-AWEZNQCLSA-N	283.375	2.906	0	50	CFAA	
COc1ccnc(C(=O)Nc2ccc(N3CCCC3)cc2)c1	584906933	HVSLJOKXBKTOKL-UHFFFAOYSA-N	297.358	2.943	0	50	CFAA	
CC(C)n1cc(CNc2nncn2-c2ccccc2)cn1	191583182	PZXZEXPJQWYEFW-UHFFFAOYSA-N	282.351	2.657	0	50	CFAA	
Cc1ccnc(NC(=O)c2ccc3nc(C)ccc3c2)n1	194670850	JTTULQCYKQUSJY-UHFFFAOYSA-N	278.315	2.894	0	50	CFAA	
CC(C)Cn1cncc1CN(C)Cc1ccc2nonc2c1	1506418755	SLOYEGQZLWVKQH-UHFFFAOYSA-N	299.378	2.707	0	50	CFAA	
O=C(/C=C/c1ccccc1)NC[C@@H]1COc2ccccc2O1	366607	INECWFPJWPZNLW-AUECHBEKSA-N	295.338	2.656	0	50	CFAA	
O[C@H]1CCCCCC[C@@H]1Nc1ncc(Cl)cn1	1857672046	GJOOOUKTVQYHDC-QWRGUYRKSA-N	255.749	2.626	0	50	CFAA	
CCNc1nc(NC(C)(C)C)nc(N2CCCCC2)n1	615686	VLTIAUCHIASBMZ-UHFFFAOYSA-N	278.404	2.504	0	50	CFAA	
COc1nc(N[C@H](C)Cc2cccs2)ncc1F	1704336903	LNVCKTHVZPSCNY-MRVPVSSYSA-N	267.329	2.729	0	50	CFAA	
Oc1cccc(Cn2ccnc2-c2nccs2)c1	1875242960	JTXGAZYUQGERFY-UHFFFAOYSA-N	257.318	2.761	0	50	CFAA	
O=C(Nc1ccc(Cl)cn1)c1cncc(F)c1	123278132	MBJGELJONIUGRL-UHFFFAOYSA-N	251.648	2.521	0	50	CFAA	
CCCC[C@@H](NCC)C(=O)c1ccc2c(c1)OCO2	1775953780	YBBDXHZYADMVNJ-GFCCVEGCSA-N	263.337	2.766	0	50	CFAA	
Cc1cccc(C(=O)NCCCN2CCCCC2)c1	13670639	PTWHYYXQNCLBNB-UHFFFAOYSA-N	260.381	2.601	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1CCCC1	16579343	PBSVEEULDRXRNO-UHFFFAOYSA-N	294.203	2.919	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)c1	169683068	CNRQOXVGJOGGAK-VQISRLSMSA-N	283.327	2.591	0	50	CFAA	
COc1ccc2c(c1)CCN(c1nc(C)nc3cc[nH]c13)C2	1857692795	UYTXKQSXHYNGRQ-UHFFFAOYSA-N	294.358	2.838	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCc2ccccc2C1	110037735	AIYQWAYOLIALDZ-NSHDSACASA-N	283.375	2.715	0	50	CFAA	
Cc1ccccc1CN1CCCC[C@@H]1c1nc[nH]n1	121640476	VLGMEACJQZSUNA-CQSZACIVSA-N	256.353	2.840	0	50	CFAA	
c1cnc(-c2ccnc(N[C@@H]3C[C@H]4CC[C@H]3C4)n2)cn1	333620720	YKLIFOTYRZBURQ-GMXVVIOVSA-N	267.336	2.534	0	50	CFAA	
O=C(O)c1cccc(C(=O)N[C@@H]2CCOc3ccccc32)c1	238210213	PSCXUSLJBQQXOX-CQSZACIVSA-N	297.310	2.638	0	50	CFAA	
CCc1nnc(C(=O)N[C@H](CC(F)(F)F)C(C)C)s1	907615601	SVSPQOGYYODIBU-SSDOTTSWSA-N	295.330	2.807	0	50	CFAA	
O=C1CCCC12CCN(Cc1nc3ccccc3[nH]1)CC2	852631893	LISFOHFRIIMPGH-UHFFFAOYSA-N	283.375	2.898	0	50	CFAA	
CC[C@@]1(C)CCCN(CC(=O)Nc2nccs2)C1	173778678	NFRCZEPSLVOQEP-ZDUSSCGKSA-N	267.398	2.594	0	50	CFAA	
CC(C)[C@@]1(C(=O)O)C[C@H]1C(=O)Nc1cncc2ccccc12	899775942	PWVKTQTUJOCVJF-GUYCJALGSA-N	298.342	2.920	0	50	CFAA	
NCc1cc(F)c2nc(Br)sc2c1	1772820903	WRSWYEOBWNVPDK-UHFFFAOYSA-N	261.119	2.657	0	50	CFAA	
CC(C)c1nocc1CNc1ccc2c(c1)nnn2C	2325772465	ZBMWOUPBHAIHGP-UHFFFAOYSA-N	271.324	2.692	0	50	CFAA	
CC(C)n1nc(-c2ccncc2)nc1[C@H]1C[C@H](N(C)C)C1	2325849160	HUFWNERDVMEUIB-HDJSIYSDSA-N	285.395	2.729	0	50	CFAA	
C[C@@H]1CC[C@@H](NCc2nnc(C3CCC3)n2C)[C@H](C)C1	119571443	WMUPTCMZBCYMKS-YRGRVCCFSA-N	276.428	2.997	0	50	CFAA	
CCN(CC)C(=O)c1ccccc1C(=O)N(CC)CC	1935	OPTBBAGXQYOFTL-UHFFFAOYSA-N	276.380	2.651	0	50	CFAA	
COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1	102637	BQNVAABCZKMSDS-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1	438253	KPLLCUBFTKFKKI-UHFFFAOYSA-N	299.282	2.562	0	50	CFAA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCCC1	621236	YXYDLGAHGJYVFX-JTQLQIEISA-N	298.180	2.839	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccc(C(=O)N[C@H](C)CC)cc1	861756	KDJOPFIQTZLENI-VXGBXAGGSA-N	276.380	2.743	0	50	CFAA	
O=C(O)CCCCCCCCCCN1C(=O)C=CC1=O	1542866	UVZTZBRGZXIBLZ-UHFFFAOYSA-N	281.352	2.507	0	50	CFAA	in-vitro
CCn1nc(NC(C)=O)c2cc3cc(C)ccc3nc21	2448415	KWIPTXOBUAPVKF-UHFFFAOYSA-N	268.320	2.871	0	50	CFAA	
CC(=O)c1cc(F)ccc1OCc1ccc2c(n1)NCC2	2356153774	UMNPBBILIFKGHF-UHFFFAOYSA-N	286.306	2.970	0	50	CFAA	
CCc1nnc(NC(=O)COc2ccccc2CC)s1	2615835	IHWWGZFILVPGIR-UHFFFAOYSA-N	291.376	2.680	0	50	CFAA	
CS(=O)(=O)c1ccc(CCN[C@@H]2CCC23CCC3)cc1	225733220	RQWROSCUADKKRA-OAHLLOKOSA-N	293.432	2.555	0	50	CFAA	
CCn1cc(OCc2noc(-c3cccs3)n2)cn1	225710999	IUZRYFCHTBKPPG-UHFFFAOYSA-N	276.321	2.594	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1	100419424	YHBNGABQSWHMIT-NXOAAHMSSA-N	290.451	2.779	0	50	CFAA	
O=S(=O)(Cc1cccc(Cl)c1)N[C@H]1C[C@H]2CC[C@H]1C2	103408866	SCOYWTFUOUNASD-JKOKRWQUSA-N	299.823	2.948	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)N1CC[C@@]2(CCCNC2)C1	67490870	NEPSNXQPGBNAOI-MRXNPFEDSA-N	291.370	2.742	0	50	CFAA	
CCSc1cncc(N2C[C@H](C)O[C@H](C)[C@H]2C)n1	252569125	WBWYLBFNSADNNM-HBNTYKKESA-N	267.398	2.591	0	50	CFAA	
COc1cccc(CCCNC(=O)[C@@H]2CC2(C)C)c1	122726214	HODUMJAITRDZJI-AWEZNQCLSA-N	261.365	2.790	0	50	CFAA	
C[C@H](CC(=O)N1CCC[C@@H]1c1nncn1C)c1ccccc1	120769465	KQFDBNUCDJTXGG-UKRRQHHQSA-N	298.390	2.672	0	50	CFAA	
CSc1ncc(CN2CCC(COC(C)C)CC2)cn1	215465030	QABSDFCYCRMORL-UHFFFAOYSA-N	295.452	2.836	0	50	CFAA	
COc1ccc(CN2CCC[C@H]2c2cccc(C)n2)nn1	328589562	DUDYNCJXHBBTDL-HNNXBMFYSA-N	284.363	2.526	0	50	CFAA	
O=C(Cc1ccc(F)cc1F)Nc1ccncc1F	122882365	ZFBHKSSOJKRCRI-UHFFFAOYSA-N	266.222	2.680	0	50	CFAA	
Cc1ccnc(Oc2cccc(C(=O)N3CCCC3)c2)n1	72442455	HEYBOJWWOCJRHB-UHFFFAOYSA-N	283.331	2.813	0	50	CFAA	
Cc1coc(CC(=O)O)c1C(=O)N1CCc2cccc(C)c21	262851667	DGPJLJZVCSACJB-UHFFFAOYSA-N	299.326	2.726	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](N)C(C)C)cc1OCC(F)F	157636888	WDAOFJKLRIZRAB-ZDUSSCGKSA-N	286.322	2.561	0	50	CFAA	
Cn1ccnc1C(=O)[C@H]1CCCN(Cc2ccsc2)C1	77319246	DIEQHCMZDRIAPJ-ZDUSSCGKSA-N	289.404	2.577	0	50	CFAA	
CC[C@@](NC(=O)c1occc1C)(C(=O)O)c1ccccc1	262477561	TVWNDMOXXCZLHR-INIZCTEOSA-N	287.315	2.708	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1C(=O)Oc2ccccc21	71772396	KVZPXUCHUHHZJP-CQSZACIVSA-N	267.284	2.636	0	50	CFAA	
COC(C)(C)[C@H](C)NCc1cccc(-c2cnn(C)c2)c1	340535674	QYCICXVOAKJKLZ-ZDUSSCGKSA-N	287.407	2.990	0	50	CFAA	
CC[C@H](NC(=O)N(C)CC1CCOCC1)c1nccs1	134024391	UDFYRFOCWXSDFR-LBPRGKRZSA-N	297.424	2.662	0	50	CFAA	
C[C@H]1CCCCN1C1CN(C(=O)NCc2ccsc2)C1	426724067	YHDCJBSDTCECIU-LBPRGKRZSA-N	293.436	2.516	0	50	CFAA	
CC(C)C(=O)Nc1ccc(-c2cc(N(C)C)ncn2)cc1	97713581	WYGOTTLBXSEMHD-UHFFFAOYSA-N	284.363	2.804	0	50	CFAA	
CSc1ccccc1[C@H](C(=O)O)N1CCSCC1	95364164	AULLIUPZYXAMKQ-GFCCVEGCSA-N	283.418	2.583	0	50	CFAA	
O=C(NCC1=CCCCC1)[C@H](c1cccnc1)N1CCCC1	95372842	IFLRSCHMEJZHOM-KRWDZBQOSA-N	299.418	2.835	0	50	CFAA	
O=C(O)CC[C@H]1CCCCN1Cc1ccccc1C(=O)O	97213326	KSYBTPNMLBPCCC-CYBMUJFWSA-N	291.347	2.604	0	50	CFAA	
Cc1cccc(C)c1OC1CN(C(=O)c2cccn2C)C1	92077819	BIHNZFLRAZNVSU-UHFFFAOYSA-N	284.359	2.545	0	50	CFAA	
Cc1ncnc(NCC[C@H]2COc3ccccc3O2)c1C	91574113	VSXNSZWYIZLQAE-ZDUSSCGKSA-N	285.347	2.735	0	50	CFAA	
Cc1cc(Cl)c(NC(=O)C[C@@H]2CCCC(=O)N2)cc1C	295926021	GVAWPXRTGWXFKX-NSHDSACASA-N	294.782	2.954	0	50	CFAA	
COCCOc1ccc(CNc2ncnc(C)c2C)cc1	91526885	DOEHMSZHAQAXFQ-UHFFFAOYSA-N	287.363	2.731	0	50	CFAA	
CCOc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCCC1	95385476	COVVFDRVDCHEPH-ZDUSSCGKSA-N	283.755	2.960	0	50	CFAA	
CCOCCc1nc(C)nn1Cc1ccc(CC)cc1	96141192	TYDDBBSIUSUDSU-UHFFFAOYSA-N	273.380	2.776	0	50	CFAA	
Cc1cccc2c1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C	536948641	DEFXTMAIUBDBLO-LBPRGKRZSA-N	277.320	2.746	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1C1CCCCC1)N1CC[C@@]2(CCOC2)C1	365308607	RBARIWTXGHMBKK-ZMSDIMECSA-N	292.423	2.777	0	50	CFAA	
Cc1ocnc1CNC(=O)N1C[C@H](C)[C@@H]2CCCC[C@H]21	273064712	MARMPAKVWLLJEK-VHRBIJSZSA-N	277.368	2.703	0	50	CFAA	
CN(CCOc1cccc(Cl)c1)Cc1cccnc1N	289340893	LWMFCXPXWCPKDF-UHFFFAOYSA-N	291.782	2.828	0	50	CFAA	
CC[C@@H](NC(=O)CN(C)C1CCCC1)c1ccc(C)cn1	299782906	YTCYNGNQBHPKGI-OAHLLOKOSA-N	289.423	2.832	0	50	CFAA	
Cc1cccc(CCN2CCC[C@@H](c3cc[nH]n3)C2)n1	645778891	KRVBWTQAUDLZGN-CQSZACIVSA-N	270.380	2.535	0	50	CFAA	
CCCCc1nc(CCSC)n(-c2cccnc2)n1	822886081	DDUMECIASZJLAL-UHFFFAOYSA-N	276.409	2.910	0	50	CFAA	
NC(=O)Cc1nc(-c2ccc(F)cc2)cc(-c2ccco2)n1	826841953	FKXCDNQGDPUJNP-UHFFFAOYSA-N	297.289	2.571	0	50	CFAA	
Cc1ccc2c(=O)n(CCC[C@@H]3CCOC3)cnc2c1	584889835	XSJPNACZQRXTDC-CYBMUJFWSA-N	272.348	2.522	0	50	CFAA	
CCOCCC(=O)OCc1ccc(-c2cnc[nH]2)cc1	585136084	PHCGGQZFROOHTM-UHFFFAOYSA-N	274.320	2.547	0	50	CFAA	
Cc1nn(C)cc1NC(=O)CCc1cccc(Cl)c1	741191663	AEOCNDGNOFUWJU-UHFFFAOYSA-N	277.755	2.953	0	50	CFAA	
CN(Cc1cc(CN2CCCC2)cs1)C[C@@H]1CCOC1	670448032	GLKANSVRLGTRQC-AWEZNQCLSA-N	294.464	2.812	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2Cc3c(C)cccc3O2)cnc1C	1875270313	CGLGXPSYVMMBOT-INIZCTEOSA-N	282.343	2.949	0	50	CFAA	
c1ccc(-n2ncc(NCc3cnn(C4CCC4)c3)n2)cc1	1875284148	OERJOVPBNHCFJF-UHFFFAOYSA-N	294.362	2.801	0	50	CFAA	
c1ccc2c(c1)nnn2CSCc1cscn1	1875341369	QHHVLGYZIGUZEB-UHFFFAOYSA-N	262.363	2.779	0	50	CFAA	
COc1cnc(NC(=O)Cc2ccc(C3CCC3)cc2)nc1	1775303772	OKNQVJSMTZRKBC-UHFFFAOYSA-N	297.358	2.934	0	50	CFAA	
CC(C)n1cc(CN2CC3(CCCC3)CC[C@H]2CO)cn1	1776002765	BVJBWHVJHUJFFL-INIZCTEOSA-N	291.439	2.981	0	50	CFAA	
C[C@H]1CN(C(=O)C[C@@H](N)c2ccccc2)c2ccccc2O1	269528099	UXLBEYZRHMINKN-DZGCQCFKSA-N	296.370	2.891	0	50	CFAA	
Cc1[nH]c2c(C(=O)N3C[C@H]4CCCN[C@H]4C3)cccc2c1C	1565508495	DCIUXHDXMHVCHA-CJNGLKHVSA-N	297.402	2.609	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)NC1C[C@@H]2CC[C@H](C1)N2	221929577	WBIKDVLRWVSMKE-LHWZOMMLSA-N	288.366	2.628	0	50	CFAA	
OCC[C@H](NCc1ccc(Cl)s1)C(F)F	585086420	YQLSQJVAHDTAEZ-ZETCQYMHSA-N	255.717	2.507	0	50	CFAA	
COc1ccccc1-c1cc(N(C)C[C@H]2CCOC2)n[nH]1	169992144	DWVWJROTLNSVFV-GFCCVEGCSA-N	287.363	2.558	0	50	CFAA	
O=C(Cc1ccc2c(c1)COC2)Nc1n[nH]c2ccccc12	754967583	FLWBVCVVKCANAW-UHFFFAOYSA-N	293.326	2.774	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)CN1CCC[C@H](C)C1	1529152828	YRJFROHLDCFREP-ZDUSSCGKSA-N	292.427	2.915	0	50	CFAA	
C[C@]1(NC(=O)c2snc(O)c2Cl)CC=CCC1	333587262	AVTLLJIPGAURCB-NSHDSACASA-N	272.757	2.731	0	50	CFAA	
CC(C)C[C@@H](NC(=O)COc1ccon1)c1ccccc1	1615550950	QOTGHEMRSVERBP-CQSZACIVSA-N	288.347	2.957	0	50	CFAA	
COc1ccc(C(C)C)cc1S(=O)(=O)NC(C)(C)C	11614006	JMHIABKJUBQYFV-UHFFFAOYSA-N	285.409	2.895	0	50	CFAA	
CCN(CC)Cc1nc(Cc2cccc(F)c2)no1	15061801	POLHJOMFIIBYDM-UHFFFAOYSA-N	263.316	2.641	0	50	CFAA	
CC(=O)N[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2ccccc21	18240359	CZSUFSHBABRAEC-KRWDZBQOSA-N	294.354	2.719	0	50	CFAA	
COc1ccc(N[C@@H](C)c2csnc2OC)cn1	1875274028	ZSRUKHYLXMSQLD-QMMMGPOBSA-N	265.338	2.728	0	50	CFAA	
CC(C)n1cc(NC(=O)c2c(O)cccc2F)cn1	122839183	DTNUPOHXFBVEDU-UHFFFAOYSA-N	263.272	2.561	0	50	CFAA	
Cc1nocc1CN(C[C@H]1CCCO1)C1CCCC1	351661086	IJLIBORMORJWAT-OAHLLOKOSA-N	264.369	2.907	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CC[C@@H](O)CC12CCC2	422010484	AFUXQGDOOPLPQY-BYNSBNAKSA-N	277.408	2.719	0	50	CFAA	
CCCCOc1ccc(C(=O)N[C@]2(C)CC[C@H](O)C2)cc1	2325893854	SJQJZIZMWSEHSN-WMLDXEAASA-N	291.391	2.899	0	50	CFAA	
COc1ccc(-c2n(C)c3ccccc3[n+]2C)cc1OC	357014	WARUZRRQVAKRNW-UHFFFAOYSA-N	283.351	2.687	0	50	CFAA	
Cc1ccc(O)c(NC(=O)COc2ccccc2)c1	405611	IZTLCIFAQAGMHZ-UHFFFAOYSA-N	257.289	2.718	0	50	CFAA	
COc1nc(C)ccc1-c1noc(-c2ccccn2)n1	498643	AEWGUCSORXEJIR-UHFFFAOYSA-N	268.276	2.511	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)O	2731884	DNXCHZFSKZIXAH-BYPYZUCNSA-N	256.611	2.509	0	50	CFAA	
CC[C@H](C)NC(=O)C(=O)Nc1ccc(OCC(C)C)cc1	2812123	PYSDTXRHGQWAIM-LBPRGKRZSA-N	292.379	2.575	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H](Cc2csc3ccccc23)CN1	4241526	RJNDLSVXEAOAIQ-SKDRFNHKSA-N	261.346	2.507	0	50	CFAA	
CCC(CC)C(=O)Nc1ncc2c(n1)C[C@@H](C)CC2=O	4777107	COJJMWRFKGBZRF-SECBINFHSA-N	275.352	2.616	0	50	CFAA	
CCn1c(=O)c2ccccc2n(Cc2cccc(C)c2)c1=O	6662520	HMCPIVACNSMFPY-UHFFFAOYSA-N	294.354	2.540	0	50	CFAA	
Cn1cc2c(n1)CCC[C@H]2NCc1ccc(F)cc1	225452488	UGGROGRDXRHLQA-CQSZACIVSA-N	259.328	2.726	0	50	CFAA	
COC(=O)CSc1cccc(Br)c1	55306362	IQETZXNXLWFXBH-UHFFFAOYSA-N	261.140	2.714	0	50	CFAA	
Cc1cc(-c2c(C)n(O)c(C)c(C)[n+]2=O)ccc1F	103655076	QFCDMTLJWHVOCW-UHFFFAOYSA-N	263.292	2.680	0	50	CFAA	
CO[C@H](C(=O)N(C)Cc1ccc(C)o1)c1ccccc1	60973792	NISMTPFHWOQTLD-HNNXBMFYSA-N	273.332	2.934	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cn1	250922811	PROAUIPVLIJWBV-ARFHVFGLSA-N	288.391	2.546	0	50	CFAA	
CC(C)n1cncc1CNC[C@H]1CCOC2(CCC2)C1	424171749	JJFWTDIRYRLFJB-AWEZNQCLSA-N	277.412	2.903	0	50	CFAA	
NC[C@H]1Cc2cccc(-c3ccc(Cl)cn3)c2O1	67965956	PUBUBFWCLRLWTI-LLVKDONJSA-N	260.724	2.664	0	50	CFAA	
CN(Cc1ncc[nH]1)Cc1ccc([C@@H]2CCCCO2)o1	65507020	DBBJQTQMYXGVPD-ZDUSSCGKSA-N	275.352	2.876	0	50	CFAA	
CC(=O)NC[C@@H]1CCCN(Cc2ccc(C)c(F)c2C)C1	67921007	AZPPVBGUMYQEET-HNNXBMFYSA-N	292.398	2.791	0	50	CFAA	
O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1	114447	XEYVXPDXGVHZAQ-UHFFFAOYSA-N	299.713	2.819	0	50	CFAA	
CCCCNC(=O)NCc1ccccc1OCC	2764337	TWYQLEOINOKDEK-UHFFFAOYSA-N	250.342	2.685	0	50	CFAA	
Cc1nn(C)c(C(=O)Nc2cccc(F)c2)c1Cl	2760188	YBIAFXBEDRFNPW-UHFFFAOYSA-N	267.691	2.773	0	50	CFAA	
CN(C)[C@@H]1CCCN(C(=O)c2ccc3ncccc3c2)CC1	72130673	HJVICOLGOHCFFV-MRXNPFEDSA-N	297.402	2.791	0	50	CFAA	
c1ccc2c(c1)nc([C@@H]1CCCO1)n2C1CCNCC1	36301084	GQIXYGRTFFYAQV-HNNXBMFYSA-N	271.364	2.812	0	50	CFAA	
COCCn1ccnc1-c1ccc2c(c1)CCN2C(C)C	71750976	YVCJQPGJUOFUOH-UHFFFAOYSA-N	285.391	2.967	0	50	CFAA	
Clc1cnc2[nH]c(I)cc2c1	72482099	XQTIYPWICKQJES-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
CCc1cc(NC(=O)C(C)(C)N2CCOCC2)ccc1C	338180241	QJXMXQKGUTVSEK-UHFFFAOYSA-N	290.407	2.607	0	50	CFAA	
C[C@H](c1cccc(O)c1)N(C)C(=O)c1cc(N(C)C)ccn1	131729974	QXEFIRFVRAEXLR-GFCCVEGCSA-N	299.374	2.686	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)n1ccnc1C(C)C	41095450	OMCVTVOWEWVMTI-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
Cn1cccc1[C@H]1CCCCN1C(=O)CC[C@H]1CCOC1	177528027	GHDVJZRBNTXNDX-GOEBONIOSA-N	290.407	2.895	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2ccnn2C(C)C)cn1	426489648	OMIUXUBLZCOKOQ-GFCCVEGCSA-N	272.352	2.658	0	50	CFAA	
CCS(=O)(=O)C(Cl)(Cl)c1ccccc1	45069262	SBCOZPZEBDURHA-UHFFFAOYSA-N	253.150	2.709	0	50	CFAA	
OC[C@H](Cc1cccs1)Cn1ccnc1-c1ccccn1	82087800	FJHIVTRABKBJET-CYBMUJFWSA-N	299.399	2.858	0	50	CFAA	
CO[C@H](C)c1cccc(-c2cncc(C(=O)N(C)C)n2)c1	97698650	CRLSXHTZOGHHLE-LLVKDONJSA-N	285.347	2.553	0	50	CFAA	
CCc1nc(N)nc(N[C@@H](CC)c2nc(C)c[nH]2)c1C	95361005	MFSRIPVBQFZMFD-NSHDSACASA-N	274.372	2.524	0	50	CFAA	
Cc1nc(NC[C@@H](O)c2cccs2)c2cccnc2n1	95391407	JLDSSGARSCQTAF-LLVKDONJSA-N	286.360	2.540	0	50	CFAA	
Cc1nn(C)c2nc(NCc3cnn(C(C)C)c3)sc12	95515301	QGCWNADATNVVNU-UHFFFAOYSA-N	290.396	2.728	0	50	CFAA	
C[C@@H]1CCN(CCC(=O)O)[C@H]1c1cccc(F)c1	267043566	PIAXAFWMWNUATA-QMTHXVAHSA-N	251.301	2.683	0	50	CFAA	
Oc1ccc2c(c1)[C@]13CCCC[C@H]1CCN3CCO2	96027998	QPFORCJJDFGHAV-LRDDRELGSA-N	259.349	2.876	0	50	CFAA	
Cn1c(-c2ccc(S(N)(=O)=O)s2)cc2ccccc21	96132778	WQHQVIMPAHMCHW-UHFFFAOYSA-N	292.385	2.554	0	50	CFAA	
CN1CCCC[C@H]1Cn1sc2ccccc2c1=O	95366416	NPODVIUTFCBYEZ-NSHDSACASA-N	262.378	2.547	0	50	CFAA	
CCc1nnc(NCCc2nc(C)c(Cl)s2)o1	95360937	LJTAKFUQTGYFLS-UHFFFAOYSA-N	272.761	2.705	0	50	CFAA	
CCc1oc2ccccc2c1CN1CC[C@H](CN)C1	347102616	MQMBROOVKUVJHF-GFCCVEGCSA-N	258.365	2.776	0	50	CFAA	
CCC(=O)N1CCCC[C@@H]1C(=O)N1CCC[C@H]2CCC[C@H]21	246696008	CEKXZBDCQDONDR-RBSFLKMASA-N	292.423	2.569	0	50	CFAA	
NC(=O)c1cc(Br)cc(N2CCCCC2)c1	616567989	SEQUMFYVJFJRSY-UHFFFAOYSA-N	283.169	2.538	0	50	CFAA	
O=C1CCCCCN1CCC(=O)N1CCC2(CCCC2)C1	584893195	RVUKWMMKVGILTQ-UHFFFAOYSA-N	292.423	2.572	0	50	CFAA	
O=C(NCC1CC1)c1ccc2nc([C@H]3CCCO3)oc2c1	1553508238	ZBKSLRSUTRUNNT-CYBMUJFWSA-N	286.331	2.819	0	50	CFAA	
c1cc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2cn1	1875381430	UXZOOMNVDZNEDZ-QAPCUYQASA-N	254.333	2.708	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)CCc1scnc1C	952976264	QTIHHFPLRHVPLP-NSHDSACASA-N	250.367	2.561	0	50	CFAA	
COc1ccccc1C[C@H](C)N(C)CCc1cn[nH]c1	244900012	ZUJAKBWPILTSCC-ZDUSSCGKSA-N	273.380	2.524	0	50	CFAA	
O=C(O)[C@H]1CC[C@@H](C(=O)NCc2ccc(F)cc2Cl)C1	1565515042	HQVJZBHYYLMLTL-BDAKNGLRSA-N	299.729	2.596	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]1(C)CCC(=O)O	1535541749	YNMJDYNTRQKGFA-ZDUSSCGKSA-N	257.330	2.641	0	50	CFAA	
CN(C)CC[C@@H]1CCN(C(=O)C2(C)C(C)(C)C2(C)C)C1	1363562571	LGDWVHFHOGXWMX-CYBMUJFWSA-N	280.456	2.859	0	50	CFAA	
CC(C)[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1	90635810	SRVKLZFGRUCUHV-CQSZACIVSA-N	271.357	2.744	0	50	CFAA	in-vitro
CCC1(C)CN(C[C@@H]2CCCO[C@H]2c2cnn(C)c2)C1	668233944	SILHUAANYKSTKA-DZGCQCFKSA-N	277.412	2.620	0	50	CFAA	
O=C(Nc1ccsc1)N[C@H]1CCO[C@@H]1c1cccnc1	275973868	MSRBAQKIZDLNQH-QWHCGFSZSA-N	289.360	2.795	0	50	CFAA	
CC[C@@H]1c2ccsc2CCN1C[C@H](O)COC(C)C	170599643	NBHFSBMZWIEKSW-GXTWGEPZSA-N	283.437	2.843	0	50	CFAA	
Cc1ccccc1-c1ccc(C(=O)NC2CCOCC2)nc1	665148130	IIPPVGCHKJRWGX-UHFFFAOYSA-N	296.370	2.966	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CC(=O)N1CC[C@H]1C	1506409969	QBLJLMCRUKGDER-SNVBAGLBSA-N	280.755	2.598	0	50	CFAA	
Cc1ccc(OC2CN(c3ccncc3F)C2)cc1	1529168337	ZXWMXHYEDJRPMG-UHFFFAOYSA-N	258.296	2.797	0	50	CFAA	
CC[C@@H]1CCCN(c2cccc(C(=O)N(C)C)n2)CC1	1529146507	ZXXLEENTUSZITQ-CYBMUJFWSA-N	275.396	2.800	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC[C@@H](N(C)C)CC1	1704338677	XMXSQGKVTWSDAD-OAHLLOKOSA-N	276.428	2.658	0	50	CFAA	
COc1ccc(O[C@H](C)c2n[nH]c(=S)n2C)cc1	6525421	IEPYREFQJBISPQ-MRVPVSSYSA-N	265.338	2.626	0	50	CFAA	in-vitro
O[C@@H](CCc1ccc(Cl)cc1)Cn1ccnc1	22054861	YAHZVMVZBIMHGM-ZDUSSCGKSA-N	250.729	2.530	0	50	CFAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Cc1cccs1	250093936	RGNBFNJEPKHWCH-UHTWSYAYSA-N	293.388	2.535	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1	12364751	HBIXKSWWAGGIAC-OKILXGFUSA-N	271.316	2.569	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O	12648995	KMTRFKAFNRHBCH-LBPRGKRZSA-N	277.320	2.606	0	50	CFAA	
COC(=O)CNC(=O)c1cc(C)c(-c2ccccc2)s1	16603465	HJMQEORMCVVUAK-UHFFFAOYSA-N	289.356	2.626	0	50	CFAA	
Cc1noc(C)c1CCN(C)Cc1n[nH]c2c1CCCC2	19642508	VTMYBPMXFKEUIM-UHFFFAOYSA-N	288.395	2.568	0	50	CFAA	
Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(C)c(F)c2)n[nH]1	158053162	KBJZTTYTYLPYOR-SNVBAGLBSA-N	290.342	2.918	0	50	CFAA	
O=C1CC[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]12	202668026	MOKKTXDDVHSSBZ-ZIAGYGMSSA-N	273.332	2.624	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccccc1	2379439	JTNQFJPZRTURSI-LLVKDONJSA-N	265.309	2.727	0	50	CFAA	in-vitro
CC(C)[C@H](N)C(O)(c1ccccc1)c1ccccc1	404147	LNQVZZGGOZBOQS-INIZCTEOSA-N	255.361	2.906	0	50	CFAA	biogenic,in-vitro
CCn1cc([C@H]2OCCC[C@@H]2N[C@H]2CCCSC2)cn1	328653824	XADQXYFDPBRXTO-SOUVJXGZSA-N	295.452	2.608	0	50	CFAA	
O=C(Nc1cncc(F)c1)N1CC[C@H](C2CCC2)C1	669388408	VBNRDEHEHJDFIL-NSHDSACASA-N	263.316	2.875	0	50	CFAA	
C[C@H]1C[C@H](C(=O)NC(C)(C)c2cnn[nH]2)CC(C)(C)C1	585130244	LCNABMOCTRBFCH-QWRGUYRKSA-N	278.400	2.618	0	50	CFAA	
NC[C@@H]1C[C@H](F)CN1C(=O)Nc1cccc(C2CCC2)c1	841247177	QHJTYFYOCYZCDN-ZFWWWQNUSA-N	291.370	2.857	0	50	CFAA	
CCCCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1	2857482	CWDIWZKPMSZCKB-AWEZNQCLSA-N	277.364	2.868	0	50	CFAA	
C[C@@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)C(=O)O	263207014	WBFCRWLAXBGIDN-RXMQYKEDSA-N	295.644	2.562	0	50	CFAA	
CC(C)c1cc(N[C@H]2COC3(CCCC3)C2)nc(N)n1	95365457	FCXBEPWTYFCSMD-LLVKDONJSA-N	276.384	2.696	0	50	CFAA	
CC(C)(C)C1CCN(C(=O)c2c[nH]c(C(=O)O)c2)CC1	383403827	ZXKAPWGJWQYNAE-UHFFFAOYSA-N	278.352	2.611	0	50	CFAA	
Cc1cc(-c2cccc([C@@H](O)CO)n2)c2ccccc2n1	2325852480	HQUNNPMZIOIMBI-KRWDZBQOSA-N	280.327	2.631	0	50	CFAA	
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	120273	VCCRNZQBSJXYJD-UHFFFAOYSA-N	270.240	2.577	0	50	CFAA	endogenous,in-man
Cc1ccc(OCC(=O)Nc2cccc(O)c2)cc1	189919	IOEBHONGHRNNRJ-UHFFFAOYSA-N	257.289	2.718	0	50	CFAA	
COc1cc(C)c(CN2CCCC[C@@H]2CO)cc1C	215037	KDZAROCPKYHUQS-OAHLLOKOSA-N	263.381	2.659	0	50	CFAA	
O=C(NCc1ccccc1)C(Cl)(Cl)Cl	254994	UFYZWSUSEMXNGL-UHFFFAOYSA-N	252.528	2.673	0	50	CFAA	
C[C@H](Cc1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1	295041	GGFKTZYMEKGOQU-DYVFJYSZSA-N	297.354	2.574	0	50	CFAA	
CSc1n[nH]c(NCc2ccc(Br)cc2)n1	360361	MAXVWIOJNNTZQS-UHFFFAOYSA-N	299.197	2.901	0	50	CFAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1cccnc1	579777	ZPNPBWPCKGPMMB-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
NS(=O)(=O)c1ccc(Sc2cccs2)s1	2170099	XUARFWFATPFBOR-UHFFFAOYSA-N	277.417	2.608	0	50	CFAA	
CCN(CC)CCCNC(=O)c1cccc(Cl)c1	2746639	NZPLPVLMWZYQDI-UHFFFAOYSA-N	268.788	2.802	0	50	CFAA	
COc1ccc(CN(C)C2CCN(C)CC2)c(C)c1C	2811283	HKBHPHYPOAKESL-UHFFFAOYSA-N	276.424	2.838	0	50	CFAA	
Cc1csc(NC(=O)CSc2nc(C)cs2)n1	2868853	KWQRRPXSJAKXBL-UHFFFAOYSA-N	285.419	2.947	0	50	CFAA	
CC(C)Cc1cc(C(=O)NCCc2ccccc2)no1	3909052	NLDKVZGTYPLOGE-UHFFFAOYSA-N	272.348	2.846	0	50	CFAA	
COc1ccccc1[C@@H]1O[P@@](=O)(O)OCC1(C)C	4977437	HNFXKRNIAWHFJN-NSHDSACASA-N	272.237	2.910	0	50	CFAA	
Cc1ccc2oc(SCc3cn4cccnc4n3)nc2n1	225443993	CYMXYXADRLKDLF-UHFFFAOYSA-N	297.343	2.866	0	50	CFAA	
CN(Cc1ccccn1)c1nnc(-c2ccccc2)n1C	225688392	DLBVFFYSHVBGIP-UHFFFAOYSA-N	279.347	2.514	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@H](C)CC2)ccc1C(N)=O	111759369	BCDXVICIQOHMDK-NSHDSACASA-N	289.379	2.748	0	50	CFAA	
Cc1cccc(C)c1Oc1ncccc1CN[C@H](C)CO	67908653	VDWWWGIWEZEJFV-CQSZACIVSA-N	286.375	2.961	0	50	CFAA	
Cn1nccc1-c1ccc(F)cc1OCc1ccon1	352225804	CMNLQKBOGZVSSK-UHFFFAOYSA-N	273.267	2.793	0	50	CFAA	
CN1CCC[C@@H]1CCn1ccnc1-c1ccc2nonc2c1	67673489	PXOYEIHSQKCXMT-CYBMUJFWSA-N	297.362	2.571	0	50	CFAA	
CN[C@H]1C[C@@H]2CCC[C@H](C1)N2C(=O)OC(C)(C)C	306145344	CDNDQGCEQFEPRJ-CNDDSTCGSA-N	254.374	2.526	0	50	CFAA	
Cc1ccc(NC(=O)c2cn(C(C)(C)C)nn2)c(F)c1	252492121	MDHFYLXUGHDCFO-UHFFFAOYSA-N	276.315	2.733	0	50	CFAA	
Cn1ccnc1-c1ccc(N[C@H]2CCc3ccccc32)nn1	67975356	KHRFCJJWKAKEBI-AWEZNQCLSA-N	291.358	2.977	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc(F)c(C(=O)O)c1	37587536	VUEMWLXHFTXNLL-UHFFFAOYSA-N	255.245	2.871	0	50	CFAA	
Cc1cnc(Cn2ccnc2-c2ccnc(C(C)C)n2)cn1	71681739	PFCIZSVNRUBVTM-UHFFFAOYSA-N	294.362	2.610	0	50	CFAA	
CC(C)N(C(=O)[C@H]1CCCO1)[C@H]1CCCc2cccnc21	253396553	CUCXBTYIYDIXAO-LSDHHAIUSA-N	288.391	2.875	0	50	CFAA	
COc1ccc(Cc2noc([C@H]3CC34CCNCC4)n2)cc1	261763386	MOXBTLIKDJOAHO-CQSZACIVSA-N	299.374	2.526	0	50	CFAA	
COc1cc(CC(=O)Nc2c(C)n[nH]c2C)ccc1Cl	448719659	AHEHAKHXWVIALV-UHFFFAOYSA-N	293.754	2.870	0	50	CFAA	
O=C(Nc1ccccc1)c1cn2c3c(cccc3c1=O)CC2	35257802	UWVBERPTQKCMJB-UHFFFAOYSA-N	290.322	2.810	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)c1cccc(-n2cccc2)c1	238055506	MQNZTHJURUGDDN-OAHLLOKOSA-N	298.342	2.557	0	50	CFAA	
Cc1cccc2c(=O)n(CC[C@@H]3CCCCN3C)cnc12	32592962	OGPJTAZBRIUVHR-AWEZNQCLSA-N	285.391	2.579	0	50	CFAA	
CCSc1cccnc1C(=O)N1CC[C@@H](SC)C1	452550715	FDECEGBQMPKBPY-SNVBAGLBSA-N	282.434	2.771	0	50	CFAA	
Cc1ccc(F)cc1C(=O)NC[C@H]1CSCCS1	176061012	SFYQGWWOHKGBGU-NSHDSACASA-N	285.409	2.713	0	50	CFAA	
O=c1c2cnc3ccnn3c2ccn1C1CCCCCC1	40387565	NIKAITMCCWJMTD-UHFFFAOYSA-N	282.347	2.940	0	50	CFAA	
c1cncc(-c2nc(CCn3cnc4ccccc43)no2)c1	41146309	IZYDYTNVBOLSRW-UHFFFAOYSA-N	291.314	2.724	0	50	CFAA	
CCC(CC)n1nc(C)cc1C(=O)N(C)c1cnn(C)c1	181000216	JDACJWLGOOHGJY-UHFFFAOYSA-N	289.383	2.563	0	50	CFAA	
CCCc1cc(CN(C)Cc2[nH]nc(C)c2Cl)[nH]n1	97301259	DZFIPMGOYPXTGP-UHFFFAOYSA-N	281.791	2.679	0	50	CFAA	
CCc1noc(C2CCN(Cc3ccco3)CC2)n1	95358492	PASLSUOWKZHWCM-UHFFFAOYSA-N	261.325	2.605	0	50	CFAA	
C[C@H]1CCCN1C(=O)CCc1nc2ccc(F)cc2[nH]1	97632090	JEGCNJSBZVYOCW-JTQLQIEISA-N	275.327	2.646	0	50	CFAA	
CC[C@@H](Nc1nc(C)nc2onc(C)c12)c1cnn(C)c1	95353438	HTAHYBANWOIOSX-LLVKDONJSA-N	286.339	2.531	0	50	CFAA	
O=C(NCc1ccc(O)cc1)c1ccc(-c2cc[nH]n2)cc1	95352709	GYUIFZFQFUAXHH-UHFFFAOYSA-N	293.326	2.712	0	50	CFAA	
CC[C@H](C)CS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	239782441	COQIICRPRFYAKG-WUHRBBMRSA-N	261.431	2.777	0	50	CFAA	
C=CC(=O)N1CCN(Cc2ccccc2)C[C@@H]1C(C)C	863971588	ZUSPURGYXRSWCF-MRXNPFEDSA-N	272.392	2.541	0	50	CFAA	
COc1cc(Cl)c(CN2CCC[C@@H](O)CC2)c(OC)c1	670445970	QVNDJRFUODKEHN-LLVKDONJSA-N	299.798	2.704	0	50	CFAA	
CN(CCCCO)C(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F	242048182	VTMYVHNTBJCFRL-MNOVXSKESA-N	281.318	2.586	0	50	CFAA	
COc1ccc([C@H](C)N(C)C(=O)CCc2cn[nH]c2)cc1	863856905	SHOCUOMSFTZTKH-LBPRGKRZSA-N	287.363	2.571	0	50	CFAA	
Cc1ccccc1CCN1CC[C@@]2(CCCN(C)C2)C1	1875281647	MYYBCJAYRXSBQS-GOSISDBHSA-N	272.436	2.955	0	50	CFAA	
Cc1nc(SCC(=O)N2CCCCCCCCC2)n[nH]1	1875298582	GTUXSLYIXQQLIJ-UHFFFAOYSA-N	296.440	2.778	0	50	CFAA	
CC[C@H](NC(=O)[C@H]1CC(C2CC2)=NO1)c1ccccc1	1875293787	CCRPHCRCBUEZOM-DZGCQCFKSA-N	272.348	2.809	0	50	CFAA	
O=c1nc(Cc2ccccc2)[nH]n1CC[C@@]12CCC[C@@H]1C2	1875405897	QZUHGGNDCHXRMB-RHSMWYFYSA-N	283.375	2.743	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccccn1	1775996360	BCWFMEWFFIYHCL-SNVBAGLBSA-N	281.319	2.841	0	50	CFAA	
CCOC(=O)[C@]1(CC)CCCN(C(=O)OC(C)(C)C)C1	90463424	XAOCBPFTPYDATH-OAHLLOKOSA-N	285.384	2.977	0	50	CFAA	in-vitro
CC[C@@H](C)OCC(=O)Nc1cc(C(F)(F)F)ccn1	170593458	TWUQITWNLFWTQT-MRVPVSSYSA-N	276.258	2.854	0	50	CFAA	
CCS[C@@H]1CC[C@]1(O)CNc1ccnc(C(C)(C)C)n1	170652870	HLLSJAFGDCKUMD-ABAIWWIYSA-N	295.452	2.833	0	50	CFAA	
CC1(C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)CCOCC1	676457053	RSXQOWONZJHAQR-OWCLPIDISA-N	285.387	2.648	0	50	CFAA	
CCc1ccc([C@H]2CCCN2Cc2nc(C(=O)O)co2)o1	566358384	HJNNAOIBCPKMQA-GFCCVEGCSA-N	290.319	2.865	0	50	CFAA	
CCOC1CCC2(CC1)NC(=O)c1ccccc1N2C	656489236	HVKHWWBKVDLBRS-UHFFFAOYSA-N	274.364	2.542	0	50	CFAA	
Cc1csc(-c2noc(Cc3csc(C)n3)n2)n1	762073922	MMSUOELDDZUSMD-UHFFFAOYSA-N	278.362	2.857	0	50	CFAA	
CN1C[C@@H](Nc2nc3ccc(Cl)cc3s2)CCC1=O	93429603	YXQOEGMKIXELGT-VIFPVBQESA-N	295.795	2.982	0	50	CFAA	
Cc1nccc(N[C@H](CN2CCCC2)C(C)(C)C)n1	1529139237	MVVBZRHWHJHKNL-CYBMUJFWSA-N	262.401	2.707	0	50	CFAA	
CCCCc1ccc(NN)c(I)c1	2582497	ZPYNTISPQSJWTB-UHFFFAOYSA-N	290.148	2.919	0	50	CFAA	in-vitro
O=C(c1ccccc1Cl)N1CCOc2cccnc21	328595092	KSCOLMLHSKYNCS-UHFFFAOYSA-N	274.707	2.774	0	50	CFAA	
Cc1cc(O)cc(=O)n1CCn1ccc2ccccc21	1547201144	XPAKLLQYRHOJLV-UHFFFAOYSA-N	268.316	2.517	0	50	CFAA	
COCc1ccc(S(=O)(=O)[C@@H](C)c2ccccn2)cc1	1615831235	MAFQHJVELROXMY-LBPRGKRZSA-N	291.372	2.763	0	50	CFAA	
Clc1cc(Cl)n2ncc(Br)c2n1	34359982	CJIKMWXLGRVJMI-UHFFFAOYSA-N	266.913	2.799	0	50	CFAA	in-vitro
C[C@@H]1CN(CCOc2ccc(Cl)cc2)C[C@@H](C)O1	20118682	UCRCOSPLMJUXIB-VXGBXAGGSA-N	269.772	2.828	0	50	CFAA	
CCCN1CCN(C(=O)c2c(F)cccc2Cl)CC1	13329270	PZOSFBPQOOLDGB-UHFFFAOYSA-N	284.762	2.647	0	50	CFAA	
CN1CC[C@@H](n2ccnc2-c2cc3ccccc3o2)C1=O	1857672020	FBKNDUKQUWLVDQ-GFCCVEGCSA-N	281.315	2.700	0	50	CFAA	
CC1(C)CC[C@H](N2CCC(O)(c3cccnc3)CC2)C1	1857697703	IUVWEGJXHBKVMB-HNNXBMFYSA-N	274.408	2.944	0	50	CFAA	
Cc1cc(O)nc(C)c1NC(=O)c1cc(CC(C)C)on1	1875241932	HOTUIKLVOYJUTA-UHFFFAOYSA-N	289.335	2.843	0	50	CFAA	
CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2[C@H](O)C1	17263716	XJNQXTISSHEQKD-UNXUOHHUSA-N	250.338	2.761	0	50	CFAA	biogenic,in-vitro
Cc1ccncc1[C@H](C)N[C@@H]1Cc2ccccc2[C@H]1N	902436651	DTBGRQMXABHUSR-JCURWCKSSA-N	267.376	2.665	0	50	CFAA	
O=C(Nc1cc(C(=O)O)[nH]n1)c1ccc(C2CCC2)cc1	902675648	BZWQVLBSVSOHQF-UHFFFAOYSA-N	285.303	2.628	0	50	CFAA	
CC(C)(c1nc(-c2ccc(N)nc2)no1)[C@H]1CCCCO1	904155756	PMCFPEKJLIFJDQ-LLVKDONJSA-N	288.351	2.561	0	50	CFAA	
COc1ccc([C@@H](C)Nc2ccnc(C)n2)c(OC)c1	1650236398	XWNJHOSZVPQBAN-SNVBAGLBSA-N	273.336	2.975	0	50	CFAA	
O=C([C@H]1CSCCS1)N1CCC(F)(C2CC2)CC1	928995578	BUVNRWZXTJGOLJ-LLVKDONJSA-N	289.441	2.576	0	50	CFAA	
CC[C@@H](N[C@H]1CCCCNC1=O)c1ccccc1F	163467373	QUQPCIDJUYVCIT-KGLIPLIRSA-N	264.344	2.535	0	50	CFAA	
COc1ccc(CN2CC[C@H](C3CC3)C2)cc1OC	378351687	XHUHCQHHUYEXLS-AWEZNQCLSA-N	261.365	2.936	0	50	CFAA	
NC(=O)c1c(F)cccc1NCC(C1CC1)C1CC1	892712612	ULKQZVOMWDVADB-UHFFFAOYSA-N	262.328	2.773	0	50	CFAA	
CCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1	59205	JRZYXAUEVAJZJP-UHFFFAOYSA-N	287.340	2.777	0	50	CFAA	
CCc1cnn(C)c1NC(=O)NC1(C(C)C)CCC1	2325804062	SIRXAZGVSBXFPV-UHFFFAOYSA-N	264.373	2.683	0	50	CFAA	
CC1(C)C(=O)O[C@@]2(c3ccc(F)cc3)[C@@H]1OC(=O)C2(C)C	196517	XQIHIBWOHNOBTA-BZNIZROVSA-N	292.306	2.556	0	50	CFAA	
C[C@H]1CN(C(=O)CSCc2ccccc2)C[C@H](C)O1	463727	LWILKIRVYWGVMH-STQMWFEESA-N	279.405	2.556	0	50	CFAA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCCC1	621237	YXYDLGAHGJYVFX-SNVBAGLBSA-N	298.180	2.839	0	50	CFAA	
CC1CCN(C(=O)[C@H]2CC(c3ccc(F)cc3)=NO2)CC1	4143533	QCIIEWDBHSLYJI-OAHLLOKOSA-N	290.338	2.577	0	50	CFAA	
O/C(=C\c1nncn1-c1ccccc1)c1ccc(O)cc1O	100748487	QUZQGBHMXBTWIW-DHDCSXOGSA-N	295.298	2.735	0	50	CFAA	
CCN(CC(=O)Nc1ccccc1OC)c1ccnc(C)c1	225591872	BZOXKYOEUICVGF-UHFFFAOYSA-N	299.374	2.864	0	50	CFAA	
O=C(O)[C@@H](NC(=S)NC1CCCCC1)c1ccccc1	22239186	TWCHDHPKFRLLQX-ZDUSSCGKSA-N	292.404	2.609	0	50	CFAA	
CC(C)(C)OC(=O)CSc1nnc(-c2ccco2)o1	1387098	APKBEZJORBUVKT-UHFFFAOYSA-N	282.321	2.763	0	50	CFAA	
CCCC[S@](=O)C[C@@H](O)COc1ccc(Cl)cc1	23114685	RAKXFUIHQRWVOI-KPZWWZAWSA-N	290.812	2.629	0	50	CFAA	
CC(C)(C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1	20149462	MWZYTCUSBOYTJX-JXMROGBWSA-N	286.419	2.890	0	50	CFAA	
c1cnc(C2CC2)c(-c2noc([C@H]3CCCO3)n2)c1	252536395	ILOLGCQUKYSHNE-LLVKDONJSA-N	257.293	2.861	0	50	CFAA	
OCc1ccc(CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1	253086675	BZPRYRHYLODXGN-RCCFBDPRSA-N	289.419	2.694	0	50	CFAA	
O=S(=O)(C1CC1)N1CCCC[C@H]1c1ccc(F)cc1	72163638	AKCXEKQDVITLRU-AWEZNQCLSA-N	283.368	2.845	0	50	CFAA	
CN(Cc1cscn1)C[C@@H]1Cc2ccccc2CN1C	216276873	CENBLNVQXLTMSM-INIZCTEOSA-N	287.432	2.632	0	50	CFAA	
COc1c(C)cc(C(=O)Nc2cn(C)nc2C)cc1C	180240617	UBISZXNKNPYOMI-UHFFFAOYSA-N	273.336	2.606	0	50	CFAA	
O=Cc1cccc(OCc2cccc(C(=O)O)c2)c1	37466450	JEWNIZNQBFYNKU-UHFFFAOYSA-N	256.257	2.776	0	50	CFAA	
O=C(Nc1ccc(Sc2ccncc2)cc1)[C@H]1CCCN1	237991722	PHSDJRAPCSYTII-OAHLLOKOSA-N	299.399	2.923	0	50	CFAA	
Cc1cc(C)n(CCN(C)CC(C)(C)CN2CCCC2)n1	215350963	RHTMBLIPSMBMSI-UHFFFAOYSA-N	292.471	2.554	0	50	CFAA	
Cc1oc2ccccc2c1C(=O)N1CC[C@@](O)(C2CC2)C1	336483597	OPVLWTSNPFFDAN-KRWDZBQOSA-N	285.343	2.728	0	50	CFAA	
CC(C)C[C@@H](CC(=O)O)NC(=O)C(C)(C)c1ccccc1	218986365	VCOYNZLQHAUMOM-AWEZNQCLSA-N	291.391	2.970	0	50	CFAA	
c1ccc(-c2nnnn2C[C@H]2CCC3(CCCCC3)O2)nc1	286409776	CNYRGRGXZARNLL-CYBMUJFWSA-N	299.378	2.617	0	50	CFAA	
Cc1cccc(C2(NC(=O)C[C@@H]3CCCCN3C)CC2)c1	426387345	WNGVYYXECLREHC-INIZCTEOSA-N	286.419	2.975	0	50	CFAA	
COc1cccc(C(=O)N2CC[C@@H](n3cc(C)cn3)C2)c1C	615059628	KFTNDOPOOMDYIC-CQSZACIVSA-N	299.374	2.596	0	50	CFAA	
O=C(N[C@H]1CCOC1)C(c1ccccc1)c1ccccc1	82350346	SZWOFQLMDLBIMA-INIZCTEOSA-N	281.355	2.724	0	50	CFAA	
COC(=O)c1ccc(/C=C(\C)c2cnccn2)cc1	180380078	SYGPIGKJGVCANY-PKNBQFBNSA-N	254.289	2.824	0	50	CFAA	
CN(Cc1nc(O)c2ccccc2n1)C(=O)CC1=CCCC1	426550968	BKBUGLFJHQNDNI-UHFFFAOYSA-N	297.358	2.794	0	50	CFAA	
Cc1nc(C2CC2)ncc1C(=O)N1CCC(F)(F)CC1	97602450	CEXCFMQBCYSIHD-UHFFFAOYSA-N	281.306	2.534	0	50	CFAA	
CSCc1noc(-c2cc(CC(C)C)nn2C)n1	96151018	PBWRQYGRKMRFMJ-UHFFFAOYSA-N	266.370	2.532	0	50	CFAA	
O=C1Cc2ccc(CCOc3ccc(F)cc3)cc2N1	91951605	KVWLOZRFIQIQQL-UHFFFAOYSA-N	271.291	2.942	0	50	CFAA	
Cc1ccc(CN(CCO)Cc2cscn2)s1	244794612	QQFPITALMFGXSE-UHFFFAOYSA-N	268.407	2.508	0	50	CFAA	
C[C@@H](NC(=O)CN(C)Cc1ccncc1)C1=CCCCC1	244719025	LVKOLVDMAVRHLL-CQSZACIVSA-N	287.407	2.519	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)CCCn2ccnc2C)c1	252509083	YCDOGTWBNYMSTF-HNNXBMFYSA-N	286.423	2.848	0	50	CFAA	
Cc1ccc(C)n1CCCC(=O)NCc1ccccn1	253405239	IEHHFCIJMTXAIC-UHFFFAOYSA-N	271.364	2.597	0	50	CFAA	
CCc1nnc(CNC(=O)[C@@H]2C(C)=C2c2ccccc2)s1	252506605	WBMNYTWSWZJHRM-OAHLLOKOSA-N	299.399	2.820	0	50	CFAA	
Clc1ccccc1Cn1ncnc1C1CCOCC1	825596807	GKPIDHNUQOKMKE-UHFFFAOYSA-N	277.755	2.874	0	50	CFAA	
CC[C@H]1CCCN(C(=O)Cc2cc(C)ccn2)CC1	584884090	UNEUHMZJZXTGAO-AWEZNQCLSA-N	260.381	2.971	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)CCCn2cncn2)cc1C	917510416	JKWTZRVVHJEMKR-AWEZNQCLSA-N	286.379	2.553	0	50	CFAA	
CC(=O)[C@H](Cc1ccccc1)Sc1nncs1	871637042	ANVDGIDPHGYIRK-NSHDSACASA-N	264.375	2.831	0	50	CFAA	
CC(C)(C)CC(=O)N1CCC(c2cc(C(=O)O)on2)CC1	952883875	YWABQWHUKZAXQA-UHFFFAOYSA-N	294.351	2.515	0	50	CFAA	
Cc1ocnc1CNCc1nc2c(s1)C[C@H](C)CC2	1875284853	QHCDTCYHAZZWCC-SECBINFHSA-N	277.393	2.854	0	50	CFAA	
C[C@@H](N[C@H]1CC[C@H](Nc2ccccn2)CC1)[C@@H]1CCOC1	1875338869	OJDIKYJZXMIHLW-KLHDSHLOSA-N	289.423	2.819	0	50	CFAA	
CC1(C)[C@H](c2ccccc2Cl)CCN1C(N)=O	887337157	VRJTUPUKGYWNCF-JTQLQIEISA-N	252.745	2.987	0	50	CFAA	
CCC1(C(=O)NCc2cc(C)no2)CCCCC1	185783936	GJHIHDLERVIMHO-UHFFFAOYSA-N	250.342	2.960	0	50	CFAA	
C[C@H](Cc1ccc(F)cc1)NC1CCC(O)CC1	214039	UICGKTQNACABIT-VCANKDNSSA-N	251.345	2.650	0	50	CFAA	
CN(C)C(=O)c1ccc(NC(=O)CC2=CCCCC2)nc1	280019229	MLBLLJLYPPJOHW-UHFFFAOYSA-N	287.363	2.612	0	50	CFAA	
CC[C@H](C)[C@@H](CNc1ccccc1CS(C)(=O)=O)OC	585117297	XNPMERYFXVQSFZ-SWLSCSKDSA-N	299.436	2.704	0	50	CFAA	
Clc1ccc(CNc2cc(N3CCCC3)ncn2)nc1	192351682	SCKNOWYAZHFCEK-UHFFFAOYSA-N	289.770	2.737	0	50	CFAA	
Brc1ccnc(N[C@@H]2CCc3c[nH]nc3C2)c1	1857530341	NWRAKLIIRVNPPC-SNVBAGLBSA-N	293.168	2.537	0	50	CFAA	
N#Cc1ccc(I)c(F)c1Cl	116751004	MHHJOOGNFGNVOF-UHFFFAOYSA-N	281.455	2.955	0	50	CFAA	
CC1(C)CC[C@@H](C(=O)N[C@@H]2CCC23CCCC3)O1	336545286	IAJVCZSKAFJYBW-NWDGAFQWSA-N	251.370	2.783	0	50	CFAA	
c1ccc(C[C@@H]2Cc3nnc(Cc4cccnc4)n3C2)cc1	1775983018	GNMNWIFZAZZVNQ-MRXNPFEDSA-N	290.370	2.679	0	50	CFAA	
CCc1cnc(N)nc1NCc1ccc2c(c1)CCCO2	1772705764	WFVHLBZLZSPPFR-UHFFFAOYSA-N	284.363	2.558	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1Br	5468638	PQOASHWPVVMDQI-QMMMGPOBSA-N	256.143	2.977	0	50	CFAA	
C[C@@H](O)CNCc1ccccc1OCc1ccccc1F	5912752	ZPPDEDVQDDIOQP-CYBMUJFWSA-N	289.350	2.875	0	50	CFAA	
Cc1cc(C)cc(C(=O)NC2CCN(C(C)C)CC2)c1	12850984	JETBGTJTRKQVEM-UHFFFAOYSA-N	274.408	2.906	0	50	CFAA	
c1ccc(Oc2cccc(OCCN3CCNCC3)c2)cc1	19369677	RGVXKKDXUOXJAN-UHFFFAOYSA-N	298.386	2.763	0	50	CFAA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[N@]2C)cc1	1857524782	BJQIWIMEODHOEW-RYRKJORJSA-N	267.328	2.933	0	50	CFAA	
CCCc1ncc(CNC(=O)N2C[C@@H](C)CC2(C)C)o1	334103904	XHWUUAACJQGNKQ-NSHDSACASA-N	279.384	2.957	0	50	CFAA	
Cc1cnc(-c2cccc(NC(=O)c3ccnn3C)c2)o1	363397853	XKEPIDZICNLPKE-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
CCOc1cccc2[nH]cc(CC(=O)N3CC(CC)C3)c12	408520837	ZYSVXOKDEROAFF-UHFFFAOYSA-N	286.375	2.978	0	50	CFAA	
O=C(Nc1ccc(-c2ccccn2)cn1)c1cccnc1	225525940	SERBSNKWTLDEHK-UHFFFAOYSA-N	276.299	2.791	0	50	CFAA	
C[C@@H]1CCC[C@@H]1OC[C@H](O)CN1CCc2ccccc2C1	10434838	KSIMRCJXVNOUTP-OLMNPRSZSA-N	289.419	2.611	0	50	CFAA	
CCOc1nc(C(=O)N2CCc3cccc(Cl)c32)co1	902681335	PUQAUVMUYIABBG-UHFFFAOYSA-N	292.722	2.930	0	50	CFAA	
CCS(=O)(=O)c1ccc(NC[C@H]2CCC(C)(C)O2)cc1	225524403	VZSKFXPLIQSFHD-CYBMUJFWSA-N	297.420	2.850	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1F)C(=O)NC1CCCC1	12380584	NKKYOQMJTZCNBE-SECBINFHSA-N	269.291	2.791	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H](N)C2)c2ccccc21	237373297	SEYNXLNEMBNXNQ-JHJVBQTASA-N	258.365	2.654	0	50	CFAA	
CSc1ccc(NC(=O)[C@H]2CC23CCNCC3)cc1	70251886	INWUCMIDAFETEA-CYBMUJFWSA-N	276.405	2.737	0	50	CFAA	
CCn1nc(CN[C@H]2COCC2(C)C)c2ccccc21	313030100	XBGVAYITSITAJC-HNNXBMFYSA-N	273.380	2.571	0	50	CFAA	
O=C(c1ccc(F)c(O)c1)N1CCC2(CCCC2)C1	584887423	QOWFDCMJKVYFBI-UHFFFAOYSA-N	263.312	2.938	0	50	CFAA	
O=C1CNC(=S)N1c1ccc(Oc2ccccc2)cc1	4181608	UIPXFIPWZNZCTQ-UHFFFAOYSA-N	284.340	2.700	0	50	CFAA	
CN1Cc2cc(-c3ncc4c(n3)CCCC4)ccc2C1=O	2100473659	RSYJGDXHORNLCA-UHFFFAOYSA-N	279.343	2.608	0	50	CFAA	
COc1ccc2c(c1)N(Cc1cccc3ncnn13)C[C@@H]2C	2325771905	ARZDWGGIKACMDG-LBPRGKRZSA-N	294.358	2.862	0	50	CFAA	
O=C(Nc1ccc(F)cc1)[C@H]1COc2ccccc2O1	53956	QMLPLBJSVIAAKJ-CQSZACIVSA-N	273.263	2.604	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1	237445	JMLGHEZFSBHXRT-UHFFFAOYSA-N	298.298	2.596	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NCCc1ccccc1	362651	GWBFCVXVOKVIDL-AWEZNQCLSA-N	269.344	2.813	0	50	CFAA	
OC(COCc1ccccc1)COCc1ccccc1	388495	ARLSYSVVBAMYKA-UHFFFAOYSA-N	272.344	2.781	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1	470836	OBAUWFLKGWDNJV-UHFFFAOYSA-N	281.319	2.921	0	50	CFAA	
COc1ccc(OC)c(NC(=O)Cn2c(C)ccc2C)c1	529198	FBJBLPDOMZSVBV-UHFFFAOYSA-N	288.347	2.761	0	50	CFAA	
Cc1ccc(Cn2cc(Br)c(N)n2)cc1	2578504	WAMZSABHPPNJRM-UHFFFAOYSA-N	266.142	2.585	0	50	CFAA	
CCn1c(C)c(C(C)=O)c(N2CCCC2)nc1=S	2828332	QWOFSIRJSXRABR-UHFFFAOYSA-N	265.382	2.744	0	50	CFAA	
C=CC(=O)Oc1cccc(N2Cc3ccccc3C2=O)c1	3145510	JIZNFPYUPGWOJN-UHFFFAOYSA-N	279.295	2.938	0	50	CFAA	
CNC[C@H](C)C(O)(c1ccccc1)c1ccccc1	4827688	XCQVPSPPDUSQOL-AWEZNQCLSA-N	255.361	2.778	0	50	CFAA	
CC(C)n1ccc(NC(=O)[C@H](O)c2ccccc2Cl)n1	281831587	OYHMPAXWSFFOMY-CYBMUJFWSA-N	293.754	2.790	0	50	CFAA	
Cc1cc(OC(F)F)c(C(=O)N[C@H]2CCCOC2)s1	172130834	WSLFRNZLQGWRKC-QMMMGPOBSA-N	291.319	2.567	0	50	CFAA	
CCC(CC)(CC(=O)OC)NC(=O)Cc1ccsc1C	345953635	ZGSRTKJVTGBMBV-UHFFFAOYSA-N	297.420	2.837	0	50	CFAA	
CC(C)N(CCO)CCc1ccc(F)cc1Cl	20166311	HLLLTUQGYALTGH-UHFFFAOYSA-N	259.752	2.724	0	50	CFAA	
CCOc1cccc(CN(Cc2nccn2C)C2CC2)c1	55042527	GETAZYDZTVWTSV-UHFFFAOYSA-N	285.391	2.983	0	50	CFAA	
COC(=O)c1cnc([C@H](C)NC(=O)OC(C)(C)C)s1	118838301	AIFLJRDMYDURNA-ZETCQYMHSA-N	286.353	2.515	0	50	CFAA	
Cc1ccsc1-c1nc(CN2CC[C@H](CN)C2)c(C)o1	67854936	RUDQUWCSITUHTD-GFCCVEGCSA-N	291.420	2.801	0	50	CFAA	
Cc1cc(-c2nc(C3CC3)n[nH]2)c2cnn(C(C)C)c2n1	65381715	QVRFFVQNQROOTD-UHFFFAOYSA-N	282.351	2.983	0	50	CFAA	
CC(C)(C)OC[C@H](O)CN1CC[C@@H](c2ccccc2)C1	229203110	LFDIQXNWYYONHD-HZPDHXFCSA-N	277.408	2.652	0	50	CFAA	
CC[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccc(OC)cc2F)O1	65530245	PAKOLWAUHAXSHL-WQGACYEGSA-N	295.354	2.969	0	50	CFAA	
CCOC(=O)[C@@H]1[C@H](CN(CCOC)[C@H](C)C2CC2)C1(C)C	252511606	IOTAGSUDDFIWCC-SNPRPXQTSA-N	297.439	2.569	0	50	CFAA	
Nc1nnc(CSCc2ccccc2F)s1	4099806	MLZMMYPFHLYGAP-UHFFFAOYSA-N	255.343	2.693	0	50	CFAA	
O=C([C@@H]1CCCN(Cc2ccccc2)C1)N1CCCCC1	4723241	MLOHPDFHPUZMAS-QGZVFWFLSA-N	286.419	2.911	0	50	CFAA	
COC(=O)[C@@H]1CC12CCN(CCSC(C)(C)C)CC2	367257432	IIEIVWOXVRZTFL-LBPRGKRZSA-N	285.453	2.793	0	50	CFAA	
C[C@H](Oc1ccc(CN2CCC(F)(F)CC2)cc1)C(=O)O	216337958	RUIHUSKMTIWSTD-NSHDSACASA-N	299.317	2.770	0	50	CFAA	
CC[C@H]1CN(Cc2nnc(C)o2)c2ccccc2O1	173909586	UOTAFANGYOAXNA-NSHDSACASA-N	259.309	2.556	0	50	CFAA	
C=CC(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1	71778374	WZPXRXWAGYGWQW-UHFFFAOYSA-N	259.092	2.828	0	50	CFAA	
CC(C)CC[C@@](C)(O)CNCc1n[nH]c2ccccc12	607168494	YYAQLDMSBWQNAY-MRXNPFEDSA-N	275.396	2.840	0	50	CFAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)[C@H]1CCOC1	132207331	JOZNWZXMXCYGNC-YJNKXOJESA-N	265.397	2.840	0	50	CFAA	
Cc1ccc(-n2cc(-c3nc4c([nH]3)c(C)nn4C)cn2)cc1	48134929	NOPLNFVKYDHODO-UHFFFAOYSA-N	292.346	2.766	0	50	CFAA	
Cc1nn(-c2ccc(F)cc2)c(N)c1Br	43664950	XTIFZUUTELFZSD-UHFFFAOYSA-N	270.105	2.665	0	50	CFAA	
CC[C@H](C(=O)N[C@@H](C)[C@H](C)C(=O)O)c1ccc(F)cc1	263499620	YRFZHFFDGJFXJN-KWBADKCTSA-N	281.327	2.545	0	50	CFAA	
Cc1n[nH]c(C(=O)N2CCC[C@H]2COc2ccccc2)c1C	295449547	ACWGMPKREMYGAB-AWEZNQCLSA-N	299.374	2.710	0	50	CFAA	
c1cc(-c2nc3c([nH]2)CCNC3)c2sccc2c1	97334351	BLKZMUFIOLMFKC-UHFFFAOYSA-N	255.346	2.937	0	50	CFAA	
Cc1cccc([C@@H](Nc2nc(N)ncc2C)C2CC2)n1	91680237	HFDOVCAZMGPNHM-ZDUSSCGKSA-N	269.352	2.634	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1	244734910	NNVKDSNEMPRCPH-GYBADROVSA-N	291.709	2.791	0	50	CFAA	
COc1ccc(CN(C)CC[C@H]2CCCN2C)cc1OC	244795759	RMZRYLZLJFXXCV-OAHLLOKOSA-N	292.423	2.620	0	50	CFAA	
CC1(C)[C@H](NC(=O)c2cccc3[nH]ccc23)[C@@H]2CCO[C@H]21	245413524	BORSOQCJULDLQY-NWANDNLSSA-N	284.359	2.711	0	50	CFAA	
CC(C)n1ccnc1-c1cc(C(=O)O)cc(C(=O)O)c1	534592774	AOZFBQSXLIWEAX-UHFFFAOYSA-N	274.276	2.527	0	50	CFAA	
Cc1cc2nc(N3CCC(C(=O)O)CC3)nc(C)c2cc1C	299772287	VKGJTFDYYRAGAP-UHFFFAOYSA-N	299.374	2.856	0	50	CFAA	
CC1=NO[C@@](C)(c2ncnn2C2Cc3ccccc3C2)C1	822324385	MROATXCCFSHXMM-MRXNPFEDSA-N	282.347	2.629	0	50	CFAA	
CN1CCC(CN[C@@H]2CCSC2)(c2ccccc2)CC1	584885706	ZJTHGXGCWUGLAF-MRXNPFEDSA-N	290.476	2.745	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)Cc1cc(C2CC2)n[nH]1	670452533	CENAWMVJZXROBF-UHFFFAOYSA-N	287.411	2.692	0	50	CFAA	
CCC[C@H]1C[C@H](c2nc(-c3nc(C)c[nH]3)no2)CCO1	864097143	OFBDVUBORWVDFJ-MNOVXSKESA-N	276.340	2.831	0	50	CFAA	
CN(CC(=O)Nc1cccc(N2CCCC2)c1)C1CCC1	629950331	KTKFUFORORJJJV-UHFFFAOYSA-N	287.407	2.710	0	50	CFAA	
O=C(OCCc1cn[nH]c1)c1ccc(-c2cccnc2)s1	1875254737	TZLQEUCDHGPWEU-UHFFFAOYSA-N	299.355	2.933	0	50	CFAA	
COC12CCC(C(=O)N[C@H]3CSC[C@@H]3C)(CC1)CC2	1875271701	IOQXJBBNSRKYRI-XOEAPDPESA-N	283.437	2.594	0	50	CFAA	
O=S(=O)(CCC1CCCC1)Nc1cccc2c[nH]nc12	1875270089	FBKZTKKLLIIQGB-UHFFFAOYSA-N	293.392	2.885	0	50	CFAA	
Cc1ccccc1CNC(=O)[C@@H]1CCCO[C@H]1c1cc[nH]n1	1775958891	SGKULJAOSMRNMJ-GDBMZVCRSA-N	299.374	2.502	0	50	CFAA	
CCOC(=O)Cc1cccc(Br)c1C	83428714	XNNADSVIJHLPHG-UHFFFAOYSA-N	257.127	2.863	0	50	CFAA	in-vitro
C[C@@]1(Cc2ccc(F)c(F)c2)CCCN1CCC(=O)O	1776008180	KSHSLNXEXTWRKM-HNNXBMFYSA-N	283.318	2.837	0	50	CFAA	
C[C@H]1CCCCN1C[C@@H]1CCCN(c2ncc(F)cn2)C1	269470301	IUVKFZVETVUELB-KBPBESRZSA-N	292.402	2.707	0	50	CFAA	
CCn1cc([C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cn1	248698593	FJYFVONCNYBCRZ-MYPMTAMASA-N	275.396	2.511	0	50	CFAA	
Brc1ccc2c(c1)NCC1(CCOCC1)O2	1536221434	HNMYGYZCDDADST-UHFFFAOYSA-N	284.153	2.803	0	50	CFAA	
CC[C@H](O)CCNCc1sccc1Br	165010360	KXWFVCKEWLLHJS-QMMMGPOBSA-N	278.215	2.761	0	50	CFAA	
CC(C)(C)N1CCN(C(=O)c2cc[nH]n2)c2ccccc21	190594976	XNDIESMSOKOONA-UHFFFAOYSA-N	284.363	2.675	0	50	CFAA	
CC(C)c1nc(CNC(=O)c2cccc(CO)c2)cs1	585085515	WNUWJCUBFAHTSZ-UHFFFAOYSA-N	290.388	2.689	0	50	CFAA	
CC(C)(C)OC(=O)C(C)(C)c1nc(-c2ccncc2)no1	585133728	SFKUBZAPEKKVLD-UHFFFAOYSA-N	289.335	2.751	0	50	CFAA	
CC[C@@H](NC(=O)c1coc(SC)c1)[C@@H](O)C(C)C	585131763	FSDJEFSGHRNKHQ-PWSUYJOCSA-N	271.382	2.527	0	50	CFAA	
c1cnc(NCc2ccc(OCC3CC3)cc2)cn1	192151048	OMGOMRQWTKOULO-UHFFFAOYSA-N	255.321	2.878	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@@H]3COC[C@@H]32)oc2ccccc12	655401583	STGZWCLGJBKOAV-OCCSQVGLSA-N	285.343	2.992	0	50	CFAA	
CC1(C)[C@@H](CNc2ncnc3c2ncn3C2CC2)C1(F)F	664524156	NPFZCLVWJIOHKM-SECBINFHSA-N	293.321	2.864	0	50	CFAA	
CC(C)c1ccc(NCCCc2nnc3ccccn23)nn1	1506402348	NPXQMLVZVRHWHL-UHFFFAOYSA-N	296.378	2.687	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)cc1C	1529118866	PFBCMKHCLBNNDY-WNKDZCFJSA-N	287.403	2.925	0	50	CFAA	
CSc1ccc2nc(N3C[C@H](O)[C@@H](F)C3)cc(C)c2c1	1616070141	SECJJHPAQWHWFE-JSGCOSHPSA-N	292.379	2.784	0	50	CFAA	
c1ccc2sc(CN[C@@]34CCC[C@H]3NCC4)nc2c1	1616040888	GXRUQMLKNXHBAI-UKRRQHHQSA-N	273.405	2.671	0	50	CFAA	
CCCOc1cccc(-c2noc([C@@H]3C[C@H](N)[C@H]4C[C@H]43)n2)c1	1615058291	NASVTPWZHLAPJF-BARDWOONSA-N	299.374	2.976	0	50	CFAA	
C[C@H]1CN(CC(C)(C)F)CC[C@@H]1NC(=O)OC(C)(C)C	1615587289	CXIDKVIIDSJXRS-RYUDHWBXSA-N	288.407	2.970	0	50	CFAA	
COc1ccccc1-c1ncc(C(=O)C2CCOCC2)cn1	1772810025	HIUYKHPFMGLLDB-UHFFFAOYSA-N	298.342	2.762	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNc1ncc(Cl)cn1	267244486	SKYKJHBKNQFFDP-MWLCHTKSSA-N	255.749	2.603	0	50	CFAA	
CCn1cc(C(=O)Nc2c[nH]c3ccccc23)cn1	19837438	SEXZKKGXJHULTA-UHFFFAOYSA-N	254.293	2.637	0	50	CFAA	
CC1(C)CC(NC(=O)c2ccsc2)CC(C)(C)N1	12274850	RPWYUZSAEIEQFA-UHFFFAOYSA-N	266.410	2.787	0	50	CFAA	
Cn1ccc(NC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)n1	241946673	UNACBYOPCBIJFW-QMMMGPOBSA-N	290.289	2.615	0	50	CFAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=O)[C@H]2C1	12561811	FVTUEEYESFKKEX-IYBDPMFKSA-N	298.386	2.988	0	50	CFAA	
CCCC[C@@H](C)C(=O)Nc1nc(C(C)C)nn1C	252478162	AEVQPKHXBVTWBY-SNVBAGLBSA-N	252.362	2.703	0	50	CFAA	
C[C@@H](N)C(=O)N(CCc1ccccc1)Cc1cccs1	253392689	SYYOFAZVXZXTBM-CYBMUJFWSA-N	288.416	2.667	0	50	CFAA	
Cc1cc(C)c(NC(=O)c2ncccc2N(C)C)cc1CO	585135394	HEDOLHKTPMMWMC-UHFFFAOYSA-N	299.374	2.509	0	50	CFAA	
CCOC(=O)N1CCC(Nc2cccc(F)c2)CC1	227530	QPLSBNWVXRJGRU-UHFFFAOYSA-N	266.316	2.859	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccc2[nH]ncc2c1	6383008	IFPFXTMONMIJEB-UHFFFAOYSA-N	251.289	2.744	0	50	CFAA	
Cc1ccc(CN(C)Cc2noc(C3CC3)n2)s1	76341978	DXKVBISTCHYFFN-UHFFFAOYSA-N	263.366	2.949	0	50	CFAA	
Fc1cc(F)cc(-c2nccn2[C@@H]2CCOC2)c1	2100544586	ACHBHNWYISORCS-GFCCVEGCSA-N	250.248	2.790	0	50	CFAA	
O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1ccccc1	38520	RRONHWAVOYADJL-OAHLLOKOSA-N	299.326	2.609	0	50	CFAA	biogenic,in-vitro
C[C@H](NC(=O)Cc1ccccc1)[C@H]1COc2ccccc2O1	174661	NCNRBMNPRQAHFB-SUMWQHHRSA-N	297.354	2.574	0	50	CFAA	biogenic
OC[C@H]1CCCN1Cc1ccc(F)c(Br)c1	214661	XMXWETGJKZQOQK-SNVBAGLBSA-N	288.160	2.545	0	50	CFAA	
CCCc1ncc([C@@H](O)c2ccc(N(C)C)cc2)n1C	233927	ZCDSPEJNLZESTF-INIZCTEOSA-N	273.380	2.520	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)[C@H]1CC=CC[C@H]1C(=O)O	298645	MCFXEHRWUFEHHB-NWDGAFQWSA-N	279.723	2.946	0	50	CFAA	
Cc1cccc(C(=O)NC(=S)N2CCC(C)CC2)c1	358839	PRIHMMYWOKJGDO-UHFFFAOYSA-N	276.405	2.742	0	50	CFAA	
O[C@H](c1ccccc1)C1(c2ccccc2)OCCO1	397591	HAEGULPLPHZWMP-OAHLLOKOSA-N	256.301	2.620	0	50	CFAA	
CC1(C)C[C@@H](c2noc(-c3cccnc3)n2)CCO1	351186006	RSPWVRKTFMXFFU-JTQLQIEISA-N	259.309	2.804	0	50	CFAA	
CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1	409582	PPCPQDDCMQRJLS-UHFFFAOYSA-N	297.786	2.955	0	50	CFAA	
Cc1cc(C(=O)NC[C@@H]2CCCO2)c2cc(F)ccc2n1	536568	LGOKXIWCIYXKCB-LBPRGKRZSA-N	288.322	2.591	0	50	CFAA	
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)OCO2	811578	RBGDKFAFVSSZOO-UHFFFAOYSA-N	273.263	2.736	0	50	CFAA	
CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1	2999253	QYZYLXLJUNEOIR-SSZFMOIBSA-N	294.354	2.594	0	50	CFAA	
CC(C)C[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	3199777	MKRFXFYXNSJWRC-KGLIPLIRSA-N	272.348	2.854	0	50	CFAA	
Cn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21	4817381	KNCOSYBTWMHMNW-UHFFFAOYSA-N	297.310	2.586	0	50	CFAA	
COCCn1c(C(=O)O)cc2cc(Cl)ccc21	6681936	NNKVVQATCLRGON-UHFFFAOYSA-N	253.685	2.639	0	50	CFAA	
CCc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cs1	6729194	HKFQWVNXFLVADC-CABZTGNLSA-N	253.367	2.608	0	50	CFAA	
O=C(CCc1cc(F)ccc1Br)NCCF	225496574	LYYIGKRJPVTTQG-UHFFFAOYSA-N	292.123	2.607	0	50	CFAA	
C[C@H]1CN(C(=O)c2cc(O)ccc2Cl)CCS1	225428796	WTRAWHPIFZJEBY-QMMMGPOBSA-N	271.769	2.623	0	50	CFAA	
COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1	10301843	VYPWXGMYEQYING-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
C[C@]1(C(=O)n2nnc3ccccc32)C[C@H]2C=C[C@H]1C2	100926673	IRLWUTSOOAFSNY-PGUXBMHVSA-N	253.305	2.674	0	50	CFAA	
CN(Cc1ccc(Cl)s1)CC1(CO)CCOCC1	52199571	PGLWYSANJDIJQL-UHFFFAOYSA-N	289.828	2.622	0	50	CFAA	
C[C@@H]1C=CC[C@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@H]12	101593055	JKYGQEBBBWTAHT-ZDSQKVDBSA-N	291.734	2.747	0	50	CFAA	
COc1ccc(-c2ccc[nH]c2=O)c(-n2nc(C)cc2C)c1	65429248	GWWCFCSYKMHHNS-UHFFFAOYSA-N	295.342	2.853	0	50	CFAA	
COC(=O)CC1CCN(C(=O)Nc2cccc(C)c2)CC1	20135369	WYEDTFQRBYAEBC-UHFFFAOYSA-N	290.363	2.802	0	50	CFAA	
CCN(Cc1noc(C)n1)C(=O)C[C@@H]1CCc2ccccc21	65381974	FYOWUWFMAIKEPA-AWEZNQCLSA-N	299.374	2.847	0	50	CFAA	
Cc1cc(-c2cccc3c2O[C@@H](CN)C3)cc(C)n1	67446925	HSVNIKVLCQFRGP-CQSZACIVSA-N	254.333	2.628	0	50	CFAA	
C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)c2ccncc2)C1	229405766	MTLOBGZEUWKBSA-RHSMWYFYSA-N	295.386	2.647	0	50	CFAA	
COc1ccc([C@H](Nc2ncnc3[nH]ncc23)C2CC2)cc1	120124644	FDHBXFDSYFDDBU-CQSZACIVSA-N	295.346	2.925	0	50	CFAA	
CCCCS[C@H](C)C(=O)N[C@@H]1CCC[C@]1(C)CO	252670831	LTSHNVKBVSAWKO-YRGRVCCFSA-N	273.442	2.576	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)c1cnn2cccnc12	2873936	BQWYLULTMMYNLR-UHFFFAOYSA-N	272.695	2.635	0	50	CFAA	
Cc1ccc([C@H]2CCN(C(=O)c3ncccc3O)C2)cc1	363842445	CDRSNMKFHFUVJP-AWEZNQCLSA-N	282.343	2.725	0	50	CFAA	
CCCn1ccc2cc(NC(=O)C3(C(=O)O)CC3)ccc21	154842115	KMFKMZIRXNKBFT-UHFFFAOYSA-N	286.331	2.855	0	50	CFAA	
O=C(c1cn2ccnc2s1)N1CC=C(c2ccccc2)C1	364805675	ISBGZWZNQMVQEH-UHFFFAOYSA-N	295.367	2.935	0	50	CFAA	
Cc1ccc(F)c(N[C@H](c2cccnc2)c2nc[nH]n2)c1	340345680	JUBSJSSBIIMOEF-CQSZACIVSA-N	283.310	2.849	0	50	CFAA	
CCn1ccnc1[C@@H](C)NC(=O)N1CCC2(CCC2)C1	333059044	DAOFLPNGAYJQOE-GFCCVEGCSA-N	276.384	2.550	0	50	CFAA	
COc1ccc(-c2[nH]c(C)nc(=O)c2Cl)c(C)c1	215798259	KTRVONWBBWBWNV-UHFFFAOYSA-N	264.712	2.716	0	50	CFAA	
C[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)O)C1	39941372	CHHYCTGYIQOAJQ-YPMHNXCESA-N	277.320	2.508	0	50	CFAA	
Cc1[nH]nc(CN(C)Cc2noc(C(C)C)n2)c1Cl	215839535	FDRUSUBYMJXURE-UHFFFAOYSA-N	283.763	2.510	0	50	CFAA	
CCSCCN1CCOc2cc(OC)ccc2C1	374843510	IONXCHQXMJDKIR-UHFFFAOYSA-N	267.394	2.643	0	50	CFAA	
Cc1ccc(N2CCCN(CC3CC3)[C@H](C(C)C)C2)nn1	71551672	FLLHJUNGTRFGRA-INIZCTEOSA-N	288.439	2.732	0	50	CFAA	
Cc1nc(C(=O)N[C@@H]2c3ccc(F)cc3O[C@H]2C)c(C)o1	336528320	XADAQMKPMORFTR-CPFSXVBKSA-N	290.294	2.683	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CNC[C@H]1COc2ccccc21	342437407	JERFSUQAGFIMPV-ZDUSSCGKSA-N	285.391	2.973	0	50	CFAA	
O=C(NC[C@H]1CSCCS1)C1(c2ccccc2)CC1	176662572	MRZCHVKKLZXCHW-ZDUSSCGKSA-N	293.457	2.683	0	50	CFAA	
CC(C)C1(CNC(=O)c2cccc3c2OCCO3)CC1	177393971	RYEQBAQBXVFQCZ-UHFFFAOYSA-N	275.348	2.624	0	50	CFAA	
CC(C)c1cc(NC[C@H]2Cc3ccccc32)n2ncnc2n1	614309151	QSMPQCXRORWFHG-CYBMUJFWSA-N	293.374	3.000	0	50	CFAA	
Cc1c[nH]c([C@@H](C)NC(=O)Cc2c(C)[nH]c3ccccc23)n1	223242517	ZMBUHUXJHHMLQN-GFCCVEGCSA-N	296.374	2.928	0	50	CFAA	
Cc1ccnc(C[C@H]2CC(=O)N(c3ccccc3)C2)c1	223030829	LKUHUPUCNVILIH-AWEZNQCLSA-N	266.344	2.986	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H]2OCC[C@H]21)N1CCC[C@H]1C1CCC1	239782507	COTNYWDFDMFIHV-FZKCQIBNSA-N	292.423	2.918	0	50	CFAA	
CC(C)n1ccnc1Cn1cccc(C(F)(F)F)c1=O	95392965	ZACNIOORDYPSGM-UHFFFAOYSA-N	285.269	2.693	0	50	CFAA	
CCn1cnc2cc(C(=O)OC)cc(Br)c21	95496080	BVADHESRDLHLAT-UHFFFAOYSA-N	283.125	2.605	0	50	CFAA	
Cc1cc([C@@H]2CCCN2Cc2cccc3nonc23)no1	97823264	YTSAHRFSORADGH-AWEZNQCLSA-N	284.319	2.856	0	50	CFAA	
C[C@H](c1cccc(-c2cc(N)ncn2)c1)N1CCCC1	97288872	FGEOACYCMYCCEL-GFCCVEGCSA-N	268.364	2.883	0	50	CFAA	
CCn1cnc2cc(C(=O)O)cc(Br)c21	95496101	YYDGDSIIYVSFSG-UHFFFAOYSA-N	269.098	2.517	0	50	CFAA	
NCc1cccc(NC(=O)NCCSC(F)(F)F)c1	97655390	XWANGWQQNWQQJC-UHFFFAOYSA-N	293.314	2.520	0	50	CFAA	
O[C@]12CCCC[C@H]1CN(CCCc1ccco1)CC2	244659829	HJOPNROZYJCECL-HOCLYGCPSA-N	263.381	2.839	0	50	CFAA	
CCc1[nH]nc(Cl)c1CNC[C@H](O)CC(C)(C)C	864094585	ZFNQDLBCGXCPLI-SECBINFHSA-N	273.808	2.512	0	50	CFAA	
CC(C)(F)c1nc([C@@]2(C)COc3ccccc3O2)no1	864097170	PERIFESHOQIZHU-CQSZACIVSA-N	278.283	2.961	0	50	CFAA	
Cc1ccc(C2CCN(C(=O)c3cnccn3)CC2)cc1	1875276480	OFGORIFZBNWROW-UHFFFAOYSA-N	281.359	2.805	0	50	CFAA	
C[C@H]1CCN(CC(=O)Nc2cccc3ncccc23)[C@H]1C	1875262787	UYBQYSOFROZHOT-STQMWFEESA-N	283.375	2.904	0	50	CFAA	
COc1cnccc1[C@H](C)NCc1ccc2cnn(C)c2c1	1875285635	UPRVSLQSFBEQCO-LBPRGKRZSA-N	296.374	2.828	0	50	CFAA	
O=C(/C=C/c1cc(CO)cs1)N1C[C@H]2CC=CC[C@H]2C1	952982930	SSSRTRPEXATMBF-DLPZHFSESA-N	289.400	2.678	0	50	CFAA	
Brc1ccnc(NC2CCCCC2)n1	71787918	DBUIHTZEKXKJPT-UHFFFAOYSA-N	256.147	2.984	0	50	CFAA	in-vitro
CCCC[C@H](c1cccnc1)N(C)C(=O)CN1CCCC1	952966986	XZBJOJHALQHIGM-MRXNPFEDSA-N	289.423	2.867	0	50	CFAA	
C[C@H](CCO)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1	132149709	AWJSUPBVVLIYBW-SSDOTTSWSA-N	295.688	2.860	0	50	CFAA	
CC1(C)C=C(C(=O)Nc2ccc(Cn3cncn3)cc2)C1	1775992888	OQLMERHDWQGZMD-UHFFFAOYSA-N	282.347	2.621	0	50	CFAA	
COc1ccccc1CNC[C@H]1CCO[C@@H]1C(C)C	275342341	RVMPOKGCLCISDP-GDBMZVCRSA-N	263.381	2.846	0	50	CFAA	
CCc1cnccc1NC(=O)[C@H]1CCCO[C@H]1CC	277020606	MRHLYWKQKZRZBC-JSGCOSHPSA-N	262.353	2.788	0	50	CFAA	
COCCc1nsc(NCc2cc(C)c(O)c(C)c2)n1	170615129	ZZZBQSLWEANCNE-UHFFFAOYSA-N	293.392	2.662	0	50	CFAA	
CC(C)=C[C@H]1[C@@H](C(=O)OCc2nonc2C)C1(C)C	170638312	KKBBJJGZNJVZFL-JQWIXIFHSA-N	264.325	2.660	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccco1	188805721	OIGRPOKRTFRCBE-UTUOFQBUSA-N	269.366	2.621	0	50	CFAA	
COc1ccc(/C=C2\N=C(c3ccco3)OC2=O)cc1	430280	WLQMUQXKUSXNEJ-XFXZXTDPSA-N	269.256	2.633	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)CN2Cc1ccc(Cl)s1	212728924	WMDBKUNHYZMLRV-MNOVXSKESA-N	270.829	2.928	0	50	CFAA	
c1nc2c(cc1-c1cnn([C@@H]3CCCCO3)c1)CCCO2	1616043688	YPWWSNUIBUSYDI-HNNXBMFYSA-N	285.347	2.969	0	50	CFAA	
C[C@@H]1C[C@H]1[C@@H]1C[C@H]1NC(=O)Nc1ccc2nccn2c1	1626454822	CZCFRZPUROGSFC-FOUMNBMASA-N	270.336	2.500	0	50	CFAA	
C[C@@]1(C2CC2)Cc2nnc(CCc3ccccc3O)n2C1	1775978013	LANBBABKAOEXLP-QGZVFWFLSA-N	283.375	2.741	0	50	CFAA	
CCOc1ccc(CNC[C@H]2CCCO2)cc1OCC	5019248	FDKYOYPHYGFWCC-CQSZACIVSA-N	279.380	2.753	0	50	CFAA	
O=C(CC[C@@H]1CCCN(Cc2ccoc2)C1)NC1CC1	11843701	HSJIEFVNPYZTFV-ZDUSSCGKSA-N	276.380	2.550	0	50	CFAA	
Cc1n(CC(=O)c2ccc(F)cc2)c2ccccc2[n+]1C	12574798	CWEJGKOLZXRRNP-UHFFFAOYSA-N	283.326	2.796	0	50	CFAA	
COC(=O)c1cccc(-c2nccn2C2CCOCC2)c1	1857708337	ONQLXXHTHQVJPC-UHFFFAOYSA-N	286.331	2.688	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@@H]1CCCc2nn[nH]c21	408522193	FHJWYZRCJHGRTB-GFCCVEGCSA-N	278.400	2.653	0	50	CFAA	
CC(=O)N1CCC(CNc2ccnc3ccccc23)CC1	110542801	XVGSBMPPLKMDHT-UHFFFAOYSA-N	283.375	2.905	0	50	CFAA	
O=C(c1csnn1)N(CC[C@H]1C[C@H]2CC[C@H]1C2)C1CC1	726781903	ZGEHYJLSVFRMRO-SRVKXCTJSA-N	291.420	2.969	0	50	CFAA	
COC[C@H](C)C(=O)Nc1ccc2sc(C(=O)O)cc2c1	237235005	WXLRRBNGLLSBJM-QMMMGPOBSA-N	293.344	2.821	0	50	CFAA	
CC(C)c1ccc(C(=O)N(C)CCc2nccs2)nc1	253419126	ILVGTVWBDSMWRT-UHFFFAOYSA-N	289.404	2.976	0	50	CFAA	
O=C(Nc1ncccn1)[C@H]1C[C@H]1c1cccc(Cl)c1	253425928	ASTVCIQVIJLBNB-RYUDHWBXSA-N	273.723	2.872	0	50	CFAA	
O=S(=O)(NCCC1=CCCCC1)c1ccccc1	459927	HXLNCXVMUAFUAJ-UHFFFAOYSA-N	265.378	2.855	0	50	CFAA	
CC(C)Oc1cncc(-c2ccc([C@H](N)CO)cc2)c1	906195021	UOJYUORXAQBKRK-MRXNPFEDSA-N	272.348	2.528	0	50	CFAA	
O=S(=O)(c1ccccc1)c1ccc(-c2ccnnc2)cc1	1242055961	PASBRMGWJFSJSO-UHFFFAOYSA-N	296.351	2.976	0	50	CFAA	
CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1	1776007017	KQRGUEWYCVSGBT-UHFFFAOYSA-N	268.382	2.525	0	50	CFAA	
O=C(c1cc(F)ccc1Cl)N1CCC[C@]2(CCNC2)C1	223296138	CRXGSGUMPDFGOO-OAHLLOKOSA-N	296.773	2.695	0	50	CFAA	
NC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1	6730346	JJAMIPNLIULEAB-UHFFFAOYSA-N	273.267	2.569	0	50	CFAA	
c1cn(CCCN2CCO[C@H](C3CCCCC3)C2)cn1	253427087	DDJHDHAJTHHMTI-INIZCTEOSA-N	277.412	2.554	0	50	CFAA	
Cc1ccc(C(=O)N(C[C@@H]2CCCN2)C2CC2)cc1C	186528564	BGEDEMMHKBYOOS-HNNXBMFYSA-N	272.392	2.660	0	50	CFAA	
CCO[C@H]1C[C@H](N(C)C(=O)Nc2c(C)n[nH]c2C)C1(C)C	2325736907	ZCWXMCICQVFNKW-RYUDHWBXSA-N	294.399	2.694	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(Cl)c(F)c2)C[C@H]1C(=O)O	235356924	MIWUYXRUKOAJSK-PSASIEDQSA-N	271.719	2.632	0	50	CFAA	
O=C1c2cccnc2C(=O)N1c1ccc(Cl)cc1	313412	ZAMPLETZPXXQLF-UHFFFAOYSA-N	258.664	2.536	0	50	CFAA	
CCOc1ccccc1C(=O)Nc1nnc(CC)s1	437452	ATNVHUOSPRSFEX-UHFFFAOYSA-N	277.349	2.752	0	50	CFAA	
CC(C)N1C(=O)c2ccccc2[C@@]1(O)c1ccccc1	3172230	YHMPJMHSEDZKKI-KRWDZBQOSA-N	267.328	2.744	0	50	CFAA	
CN1CCC(NC(=O)c2cccc(C(F)(F)F)c2)CC1	4749040	FXMSPLRWXUXLQU-UHFFFAOYSA-N	286.297	2.529	0	50	CFAA	
COc1ccc(NC(=O)c2cccc(OC(C)=O)c2)cc1	4841986	QSUIEFGAASKXNF-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
CC[C@@H](CO)Nc1c2ccccc2nc2n[nH]c(C)c12	6294596	AZTQHENDBGVFJJ-JTQLQIEISA-N	270.336	2.602	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1	8750072	AVPDMRGGEUKRJY-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
O=Cc1c[nH]c2ccc(I)cc12	59731137	UTEGGIRVAHNXDS-UHFFFAOYSA-N	271.057	2.585	0	50	CFAA	
C[C@@H](NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1cn[nH]c1	225406791	PJHYIRNUXVYHOX-OLZOCXBDSA-N	288.370	2.726	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)Nc1cccc(-c2cn[nH]c2)c1	225544552	VXRCDAOPOGAAPM-UHFFFAOYSA-N	295.346	2.598	0	50	CFAA	
NC(=O)CN(C/C=C/c1ccccc1)Cc1ccccc1	112411008	VGODHGZANLFBGN-KPKJPENVSA-N	280.371	2.687	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)Cc2ccsc2)C1	20776824	DQVMXDWJFIRNKL-CYBMUJFWSA-N	267.394	2.708	0	50	CFAA	
Cc1nnc([C@H](C)N2CCO[C@@H](c3cccs3)C2)o1	247365443	KKWPWXRCMXQDEZ-GXSJLCMTSA-N	279.365	2.574	0	50	CFAA	
CC(C)c1nnc2n1CCN(C/C=C/c1ccco1)CC2	59322779	FDZLERSUDNWEFB-HWKANZROSA-N	286.379	2.566	0	50	CFAA	
COc1cc(C(=O)CN(C)Cc2ccccc2)ccc1O	55378929	SGIFMPHIHTVTQJ-UHFFFAOYSA-N	285.343	2.716	0	50	CFAA	
Cc1ccnc(-n2nc(C3CC3)nc2CCn2cccc2)c1	65375692	AMKGMCXXFBQZCY-UHFFFAOYSA-N	293.374	2.892	0	50	CFAA	
Cc1ncc2c(c1-c1noc([C@@H]3CC=CCC3)n1)CCNC2	20820558	SPGZNTQLNMQCSB-GFCCVEGCSA-N	296.374	2.909	0	50	CFAA	
O=C(CN1C2=NCCN2c2ccccc21)c1cccs1	100465552	PYWDHHJKNGECNO-UHFFFAOYSA-N	283.356	2.627	0	50	CFAA	
COc1ccccc1CN[C@H](C)Cn1nc(C)cc1C	69748987	MZCIFHXBHFPPOO-CYBMUJFWSA-N	273.380	2.687	0	50	CFAA	
c1ccc(-c2noc([C@@H]3COc4ccccc4C3)n2)nc1	20820204	AFZINALXBZJUQT-LBPRGKRZSA-N	279.299	2.850	0	50	CFAA	
COc1c(F)cc(CN(C)Cc2nc(C)no2)cc1Cl	65531720	HDFIKHLBHCOQQQ-UHFFFAOYSA-N	299.733	2.811	0	50	CFAA	
CCCCn1ncc(NC(=O)N2CCCO[C@@H](C)C2)c1C	331494492	RKGNEQZETKJSBE-LBPRGKRZSA-N	294.399	2.634	0	50	CFAA	
CCCCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1ccccc1	4085402	KHXCQUSPYYEVLX-UKRRQHHQSA-N	275.348	2.851	0	50	CFAA	
O=C1CCc2cc(C(=O)N3CCC4(CCC4)CC3)ccc2N1	308721724	DMBIMQZPYMYWRC-UHFFFAOYSA-N	298.386	2.978	0	50	CFAA	
C[C@@H]1CC[C@H](NC2CCN(C[C@H]3CCOC3)CC2)C[C@H]1C	253370467	RGFQUUVMZGPWSO-KONPQCLYSA-N	294.483	2.902	0	50	CFAA	
CCn1nccc1CCN1CCS[C@H]2CCCC[C@H]21	253419802	CXAOHTOHMZDYMS-CABCVRRESA-N	279.453	2.806	0	50	CFAA	
COC(=O)CN1CCCC[C@H]1c1ccc(F)cc1	72162556	WNNQNLDVRKAPJX-ZDUSSCGKSA-N	251.301	2.526	0	50	CFAA	
O=C(NCc1cc(-c2cccc(F)c2)no1)c1ccncc1	219269128	UBPHPGSTQZVKCD-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
C[C@H](CO)n1cnc2sc(-c3ccccc3)cc2c1=O	32581068	YQTMSDOZKKOAHZ-SNVBAGLBSA-N	286.356	2.678	0	50	CFAA	
C[C@H]1CN(c2nnc(C(C)(C)C)s2)C[C@@H](C2CC2)O1	373712812	PCPTVQHSWBVMPH-ONGXEEELSA-N	281.425	2.839	0	50	CFAA	
CN(C)c1cccc(C(=O)NCCCc2ccccn2)c1	74553795	GLRQYGKQIDBCLE-UHFFFAOYSA-N	283.375	2.510	0	50	CFAA	
C[C@@]12CCN(C(=O)c3snnc3C3CC3)C[C@H]1C2(F)F	335950826	FZLCVGOPLFSXMA-PRHODGIISA-N	299.346	2.533	0	50	CFAA	
CC(C)[C@](C)(O)CNc1cnc2cc(F)c(F)cc2n1	605570447	PDLNJUSBEOKZCZ-CQSZACIVSA-N	281.306	2.727	0	50	CFAA	
Cc1ccc2[nH]cc(CCC(=O)N3CCCN(C)CC3)c2c1	336407253	NWQSJQFNBSUPBX-UHFFFAOYSA-N	299.418	2.573	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1	238852634	GRLYGYICNXISAZ-YUTCNCBUSA-N	288.347	2.936	0	50	CFAA	
O=C(N[C@@H]1CCCOC1)[C@@H]1CC[C@@H]2CCCC[C@H]2C1	178888367	SJSIVFIEVGQUOL-BYNSBNAKSA-N	265.397	2.888	0	50	CFAA	
COCCC[C@]1(CO)CCCN(CCc2ccccc2)C1	91255582	IWJNSUGYSXTJAH-GOSISDBHSA-N	291.435	2.730	0	50	CFAA	
Cc1ncsc1CN(C)C(=O)c1ccc(F)cc1O	179004498	XNSBCLPJKGOEKB-UHFFFAOYSA-N	280.324	2.568	0	50	CFAA	
CCCn1nc(-c2ccncc2)nc1[C@@H]1CCCNCC1	96166270	QFEBXNKEXZEQRU-CQSZACIVSA-N	285.395	2.607	0	50	CFAA	
CC[C@H](O)CNC(=O)c1oc2c(C)ccc(C)c2c1C	292414016	PKUHDAZIQXVLPD-LBPRGKRZSA-N	275.348	2.859	0	50	CFAA	
COC(=O)CC1(CN2Cc3ccccc3O[C@H](C)C2)CC1	292446516	OYBSXDRRPVYRHP-CYBMUJFWSA-N	289.375	2.613	0	50	CFAA	
Cc1ncsc1CCN(C)[C@H](C(=O)O)c1ccsc1	95380074	MZMSMDVRMBZGAL-LBPRGKRZSA-N	296.417	2.813	0	50	CFAA	
COc1cc(C)c(-c2cccc(CC(=O)O)c2)cn1	1242264146	WLQVPMQDCRDKTK-UHFFFAOYSA-N	257.289	2.693	0	50	CFAA	
COc1cc(C)ccc1OCCN1CC(c2ccccn2)C1	244794861	QVHUZSRVMFXJRL-UHFFFAOYSA-N	298.386	2.877	0	50	CFAA	
Cc1ccccc1[C@H](C)c1noc(C2CCNCC2)n1	252483918	FKYIJEQQUDBLDX-LBPRGKRZSA-N	271.364	2.997	0	50	CFAA	
Clc1ccc(CC2(N[C@@H]3CCOC3)CC2)cc1	534593164	ZGVVRZMPEIVTKL-CYBMUJFWSA-N	251.757	2.794	0	50	CFAA	
O=C(NCCc1cccc2ccccc12)[C@@H]1CCCNCC1	534667456	VTEGTEDNENXYAI-QGZVFWFLSA-N	296.414	2.888	0	50	CFAA	
COc1ccccc1C(C)(C)NC(=O)Cc1ccoc1	185119090	RYZZRFKJFXWTIH-UHFFFAOYSA-N	273.332	2.882	0	50	CFAA	
CS[C@H](C)C(=O)N(C)Cc1nc2cc(Cl)ccc2[nH]1	299770425	TYCITNQDSHVRLX-MRVPVSSYSA-N	297.811	2.926	0	50	CFAA	
CC(C)n1cc(NC(=O)c2cc(C3CC3)no2)cn1	576360770	KKPOAFDXZQHTKP-UHFFFAOYSA-N	260.297	2.582	0	50	CFAA	
CC[C@H](O)C1CCN(c2ccc3c(n2)CCC3)CC1	822594948	KGQHQGLFPLXLJR-HNNXBMFYSA-N	260.381	2.558	0	50	CFAA	
CCCCS(=O)(=O)N[C@H](CC)c1ccc(C)cn1	822880518	ZRBOHIQZKHXMKH-GFCCVEGCSA-N	270.398	2.561	0	50	CFAA	
C[C@H]1CCC(C)(C)N1C(=O)NOCCC(F)(F)F	864095504	OMEGXLBMVWGJJD-QMMMGPOBSA-N	268.279	2.843	0	50	CFAA	
O=C(O)c1ccc(-c2cc(F)ccc2C(=O)O)cc1	65350654	WYOMDALQCHUWGY-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)[C@H](c1nc([C@@H]2CCCO2)no1)C1CC1	952847859	ORNXLRHCOOHUSA-QWRGUYRKSA-N	294.351	2.756	0	50	CFAA	
c1cc2cc(CNc3ccc4ncnn4c3)ccc2cn1	1875338628	FEOCSQPVKNHWQS-UHFFFAOYSA-N	275.315	2.890	0	50	CFAA	
N=C(C[C@H]1C[C@H](F)C1)NOCc1csc2cncn12	1875319416	BPJPRERUCQXTEC-KYZUINATSA-N	282.344	2.532	0	50	CFAA	
CCc1nccn1CCC(=O)N[C@H](C)CCc1ccccc1	952986852	GGMLYYXWBUYPLF-OAHLLOKOSA-N	299.418	2.973	0	50	CFAA	
O=C(O)CC1(N2Cc3ccccc3C2=O)CCCCC1	950756018	JJAVCZHEYZEMSW-UHFFFAOYSA-N	273.332	2.820	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	245227331	BZMMBPZFUAQIOD-ZFSZKFIGSA-N	279.380	2.523	0	50	CFAA	
Cc1ncc([C@H](C)N[C@@H]2CCOC3(CCC3)C2)c(C)n1	271434719	BODCFKZVBSQTPL-GXTWGEPZSA-N	275.396	2.846	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)Nc2c(C)noc2C2CC2)C1	666700187	IIPPQJAQNNWBMF-XYPYZODXSA-N	279.340	2.549	0	50	CFAA	
CC[C@H](C)[C@H]1NC(=O)N(c2ccc(OC(F)F)cc2)C1=O	272359639	YNYHTLVNJRZICU-GZMMTYOYSA-N	298.289	2.759	0	50	CFAA	
Cc1ncc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)s1	189235513	TZCILFOQVQYEQO-YPMHNXCESA-N	268.426	2.992	0	50	CFAA	
COc1cccc2c1CCC[C@H]2N[C@H](CCO)CSC	194899145	SFGJFOLMASOFCV-IUODEOHRSA-N	295.448	2.776	0	50	CFAA	
CCCc1cc(NCc2cccc(CO)c2)nc(C)n1	1506406448	KPYMBSUJGZWAPP-UHFFFAOYSA-N	271.364	2.842	0	50	CFAA	
CCN(Cc1cccc2nonc12)C[C@@H]1CCCCO1	1506409393	PMROLEDFEHMLPX-ZDUSSCGKSA-N	275.352	2.614	0	50	CFAA	
CN1CCC(C)(c2nccn2Cc2ccsc2)CC1	1875250978	HUNGQOMOYITHLG-UHFFFAOYSA-N	275.421	2.976	0	50	CFAA	
CCOC(=O)c1c(NC(C)=O)sc2c1CCCC2	75267	MYGDFSFTVVUJHF-UHFFFAOYSA-N	267.350	2.762	0	50	CFAA	in-vitro
Brc1ccc(NC[C@@H]2CCCN2)cc1	6658199	GUBWWONNUJWMOH-NSHDSACASA-N	255.159	2.613	0	50	CFAA	in-vitro
FCC[C@@H]1CCCN(c2nnc(-c3ccon3)s2)C1	664416179	UYYFMYBDWBHERM-VIFPVBQESA-N	282.344	2.769	0	50	CFAA	
Cc1n[nH]c(CN2C[C@H]3CCC[C@@H](C3)C2)c1Cl	248039029	SDDGGHVIJVGCCY-QWRGUYRKSA-N	253.777	2.994	0	50	CFAA	
CC[C@@H]1CN(Cc2ccc(Cl)nc2)CC[C@]1(C)O	248169235	QPCJUCBGKSKHRW-OCCSQVGLSA-N	268.788	2.718	0	50	CFAA	
C[C@H](O)C[C@@H](C)CN[C@H](c1ccccc1)C1(O)CCC1	1615548239	CFSIUBDFAITAIW-IJEWVQPXSA-N	277.408	2.639	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)Cc1ccc(O)c(Cl)c1	1772709651	KSMIYVVJQASMGP-NSHDSACASA-N	265.740	2.765	0	50	CFAA	
C[C@H](CC(C)(C)c1ccccc1)Nc1nnc(CN)o1	1772703143	YDUVMUDPGMZMCH-LLVKDONJSA-N	274.368	2.697	0	50	CFAA	
CCCCc1nc2cc(C(=O)NC[C@H](O)CC)ccc2o1	12026807	CECTZINOGMFEFG-GFCCVEGCSA-N	290.363	2.671	0	50	CFAA	
Cc1nccn1-c1ccc(I)cc1	12370674	REVPKMONQSPHGF-UHFFFAOYSA-N	284.100	2.785	0	50	CFAA	
Cc1c(C)c2cc(-c3cc[nH]n3)c(O)c(C)c2oc1=O	13725349	CHCALZFWHBFODQ-UHFFFAOYSA-N	270.288	2.814	0	50	CFAA	
COC[C@H](C)NC(=O)/C=C/c1ccc(Cl)cc1	2826937	CWFCANORIAAAFO-YVFTVSHDSA-N	253.729	2.504	0	50	CFAA	
Cc1sc2ccccc2c1C(=O)NCCc1nccn1C	1857736346	PQTCAPPZOVXDQX-UHFFFAOYSA-N	299.399	2.916	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](C(=O)O)C2)c(Cl)cc1F	128563385	CLFRCDJYFHRUDK-SECBINFHSA-N	299.729	2.724	0	50	CFAA	
COc1cnc(C)cc1-c1ccc([C@@H]2CNC(=O)C2)cc1	1875247707	OZTLOCCWNOQZNI-AWEZNQCLSA-N	282.343	2.669	0	50	CFAA	
COCc1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1	237208277	LQBNYAQVMTVDGI-UHFFFAOYSA-N	299.326	2.712	0	50	CFAA	
O=C(Cc1n[nH]c2c1CCCC2)N1CCc2cc(F)ccc21	801146555	JBVMLPAYPLYIFU-UHFFFAOYSA-N	299.349	2.559	0	50	CFAA	
NC(=O)c1nc(C2CCC(c3ccccc3)CC2)no1	904083077	NRQVWWNGMJTVSA-UHFFFAOYSA-N	271.320	2.610	0	50	CFAA	
CC1(C)CC[C@H](N2CCN(c3ccccc3)C(=O)C2)C1	1258604455	DPVCXZVLNCYOSC-HNNXBMFYSA-N	272.392	2.914	0	50	CFAA	
Cc1[nH]nc(NC(=O)N[C@@](C)(C2CC2)C(F)(F)F)c1C	933583081	ZDVJURWIXDFLHX-NSHDSACASA-N	290.289	2.879	0	50	CFAA	
C[C@]1(NC(=O)c2ccc(F)cc2)CCCC[C@@H]1C(=O)O	262731280	HGAODFNQDWEHJK-DOMZBBRYSA-N	279.311	2.589	0	50	CFAA	
CCCC(=O)N(CC)[C@H]1CCN(Cc2ccccc2)C1	186325603	GBZHADGIGIJYLP-INIZCTEOSA-N	274.408	2.910	0	50	CFAA	
COC(=O)c1ccc(Cn2cc(C3CC3)cn2)cc1F	402097780	RIUVRIOVRHFBMN-UHFFFAOYSA-N	274.295	2.735	0	50	CFAA	
O=C(C[C@@H]1COc2ccccc2O1)NCCc1ccccc1	376836	KONGCBCTWMIGJS-OAHLLOKOSA-N	297.354	2.575	0	50	CFAA	
Oc1n[nH]c(CS[C@@H]2CCSc3ccccc32)n1	2325741758	BFMPDJNGMCAOMC-SNVBAGLBSA-N	279.390	2.981	0	50	CFAA	
CC1(C)CCCC2=C1C[C@H](C(=O)O)[C@@H](C(=O)O)C2	121096	BXGNOZXGIOGFOW-UWVGGRQHSA-N	252.310	2.689	0	50	CFAA	biogenic
COc1ccc(C[C@H](C)NC2CCC(O)CC2)cc1OC	221660	XSFILMARCGIZSZ-GRTSSRMGSA-N	293.407	2.528	0	50	CFAA	
CCCc1ncc([C@H](O)c2ccc(N(C)C)cc2)n1C	233924	ZCDSPEJNLZESTF-MRXNPFEDSA-N	273.380	2.520	0	50	CFAA	
Fc1ccc(CN2CCN(c3ccccn3)CC2)c(F)c1	237897	ZEUTWELMFYAPHE-UHFFFAOYSA-N	289.329	2.682	0	50	CFAA	
Cc1cc(Cl)ccc1NC(=S)N1CCN(C)CC1	306639	ABLITWKTCNPEFI-UHFFFAOYSA-N	283.828	2.593	0	50	CFAA	
O=C(NC1=NCCS1)Nc1ccc(Cl)cc1	369781	NDKQFKQLYSXRDK-UHFFFAOYSA-N	255.730	2.564	0	50	CFAA	
CN1C(=O)C[C@@H](c2cccc(OCc3ccccc3)c2)C1=O	397833	NMNZBOGVLXRAJV-INIZCTEOSA-N	295.338	2.738	0	50	CFAA	
CCOC(=O)c1cnc(NCc2ccccc2)nc1C	2350071	TZBQVZUKPBMPCA-UHFFFAOYSA-N	271.320	2.574	0	50	CFAA	
CCC[C@H](C)c1nnc(NC(=O)[C@H]2CCCO2)s1	2865506	PPFDYGCPZJMAMV-DTWKUNHWSA-N	269.370	2.559	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CC(C)=CC[C@H]2C(=O)O)cc1	2895363	WMGWZFLRRJUPMO-KGLIPLIRSA-N	289.331	2.691	0	50	CFAA	
O[C@H](COc1ccccc1)CSc1ccccn1	3880603	BFFPTCVZSLBVBX-GFCCVEGCSA-N	261.346	2.614	0	50	CFAA	
Cc1nc(C)c(-c2nnc3n2Cc2ccccc2CC3)o1	2356167964	KFIVWVYJSPLWTM-UHFFFAOYSA-N	280.331	2.697	0	50	CFAA	
COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3N)cc1	4343458	FBGZOVPHHCRXEK-AWEZNQCLSA-N	271.364	2.853	0	50	CFAA	
Cn1cnnc1SCCC(=O)Nc1ccccc1Cl	4776319	OPAGOSZRCHHIGV-UHFFFAOYSA-N	296.783	2.589	0	50	CFAA	
C[C@@H](NC(=O)C(=S)NCc1ccco1)c1ccccc1	4832736	TVRGABSZHXMSIP-LLVKDONJSA-N	288.372	2.574	0	50	CFAA	
O=S(=O)(Nc1cc(F)ccc1F)c1cccs1	6699979	XBFLVZOAIGDXCA-UHFFFAOYSA-N	275.301	2.827	0	50	CFAA	
Cc1cc(C(=O)N2CCCC[C@@H]2c2ccnn2C)c(C)o1	281430210	YIGUCIHRODUMEC-OAHLLOKOSA-N	287.363	2.997	0	50	CFAA	
O=C(c1cc(COc2ccccc2)[nH]n1)N1C[C@H]2CC[C@H]1C2	101878983	RDERGWSGVBBVII-JSGCOSHPSA-N	297.358	2.613	0	50	CFAA	
Cc1ccc(-c2ccn([C@H](C)C(=O)N(C)C)n2)cc1	60203275	WJAMCEOKFOCDDF-GFCCVEGCSA-N	257.337	2.508	0	50	CFAA	
NC(=O)[C@@H](c1ccccc1)N1CC[C@@H](c2ccccc2)C1	229209818	JWRYWZCCLVWTRM-IAGOWNOFSA-N	280.371	2.703	0	50	CFAA	
COc1ccc(C)cc1-n1cnnc1Cc1ccncc1	67489526	KZXCJXFENRUMRW-UHFFFAOYSA-N	280.331	2.570	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)NC(C)(C)C	2793391	PDYPSWJPCCWJJB-MRVPVSSYSA-N	291.317	2.761	0	50	CFAA	
C[C@@H](CC(=O)NCc1cccnc1)c1ccccc1	39709587	AKVYFGOSSDGFFJ-ZDUSSCGKSA-N	254.333	2.892	0	50	CFAA	
Cc1cc(C)c(CNC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)c(C)c1	187894474	FZBNYTKEFWVQAE-VNQPRFMTSA-N	288.391	2.731	0	50	CFAA	
CCc1ccccc1NC(=O)CN1CCC[C@H](OC)CC1	363679951	WRLOLDACFCDKPD-HNNXBMFYSA-N	290.407	2.688	0	50	CFAA	
Cc1cccc(CN(C)C(=O)[C@H]2CC[C@H](C(=O)O)CC2)c1	262764787	SYZMHNPVPAGXOI-SHTZXODSSA-N	289.375	2.844	0	50	CFAA	
Cn1c(CCCN[C@@H]2CCSC2)nc2ccccc21	181021010	MIWKPHMGKUMGFV-GFCCVEGCSA-N	275.421	2.601	0	50	CFAA	
CC[C@H](Cn1ccnc1)NC(=O)c1ccc2ccccc2n1	219656698	CEGBVNDNOREGHD-CQSZACIVSA-N	294.358	2.640	0	50	CFAA	
O=C(CCOc1ccccc1)N1CCC[C@@H]1[C@@H]1CCCO1	284533961	COJQXMZLJKYGFU-CVEARBPZSA-N	289.375	2.626	0	50	CFAA	
O=C(O)CC1CCN(C(=O)c2cccc3c2CCC3)CC1	263277032	NOIWGWQWINDXFH-UHFFFAOYSA-N	287.359	2.502	0	50	CFAA	
Cc1nnc(NC(=O)C[C@H]2C=CCCC2)n1C1CC1	285415477	NIZSWKKFUASMNW-NSHDSACASA-N	260.341	2.606	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2c(F)ccc(C)c2Cl)n[nH]1	220116246	KIRQKYQWTINDBK-SSDOTTSWSA-N	296.733	2.705	0	50	CFAA	
CC(C)c1ccc(C(=O)Nc2cc3n(n2)CCCC3)nc1	290795270	DWKFOIRBPDCZIN-UHFFFAOYSA-N	284.363	2.990	0	50	CFAA	
CNC(=O)c1cccc(-c2ccc(F)cc2Cl)n1	426425489	SJZOLMGOQXYNHG-UHFFFAOYSA-N	264.687	2.901	0	50	CFAA	
Cc1[nH]c2c(C(=O)NC[C@H](O)c3ccco3)cccc2c1C	96160614	PPQCONZLAYHTDL-AWEZNQCLSA-N	298.342	2.841	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](O)C12CCCCC2	334163878	SDJMIABEMRMQJW-NSHDSACASA-N	255.358	2.691	0	50	CFAA	
FC(F)(F)c1nc(-c2ccc3[nH]ccc3c2)n[nH]1	426511532	CHJPNZDCCOVURO-UHFFFAOYSA-N	252.199	2.972	0	50	CFAA	
C[C@H]1CC(Nc2ncnc3ccccc23)C[C@H](C)O1	535051013	PTJJWMJCRYTACE-QWRGUYRKSA-N	257.337	2.998	0	50	CFAA	
CCOC(=O)c1c(N)[nH]c2ccc(Br)cc12	141694461	JEEONSIWPYAQME-UHFFFAOYSA-N	283.125	2.689	0	50	CFAA	
C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@H]1CCCO1	246160515	LYGWZXREIIWPAL-XOUADPBQSA-N	289.375	2.543	0	50	CFAA	
COCCN(C)C(=O)N[C@@H](C)c1ccc(C)c(C)c1	347329563	YOSOHOBRALVMPN-ZDUSSCGKSA-N	264.369	2.652	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@H]2C(=O)O	261509108	ZVLAJPFWOQGYPB-XIRUVYRFSA-N	269.341	2.545	0	50	CFAA	
CCc1noc(-c2ncn3c2CO[C@H](c2ccccc2)C3)n1	263618873	VXGNUMRHMRMTHC-ZDUSSCGKSA-N	296.330	2.767	0	50	CFAA	
Cc1ccc(CCn2cnc3c(C)csc3c2=O)o1	584890738	ADKWUSWMTLXALN-UHFFFAOYSA-N	274.345	2.911	0	50	CFAA	
Fc1cc(F)c(Cc2nc(C3CC3)n[nH]2)c(F)c1	670466662	RLCXILJLZKEDLB-UHFFFAOYSA-N	253.227	2.690	0	50	CFAA	
CC(F)(F)CNC(=O)c1cccc2cc(O)ccc12	1152034578	GGUOQAUJZKBFNE-UHFFFAOYSA-N	265.259	2.930	0	50	CFAA	
Brc1cnc(N2CCCCCC2)nc1	67119677	RUWWHHDYNMJYIQ-UHFFFAOYSA-N	256.147	2.620	0	50	CFAA	in-vitro
C=CC(=O)N1c2ccc(Cl)cc2NC(=O)[C@@H]1C(C)C	1875368297	HTAZZZYUQNWXDN-ZDUSSCGKSA-N	278.739	2.836	0	50	CFAA	
C=CC(=O)N(Cc1nocc1C)[C@H](C1CC1)C(F)(F)F	1875388054	LIICCOMQAUONMV-GFCCVEGCSA-N	288.269	2.839	0	50	CFAA	
O=C(NC[C@@H]1CCCc2ccccc21)[C@@H]1CC(C2CC2)=NO1	1875328000	TXJAHDVPSBYIFQ-YOEHRIQHSA-N	298.386	2.778	0	50	CFAA	
COC1(CC(=O)Nc2nccc3ncccc23)CCC1	1875322878	LJSSMULNXRKBEA-UHFFFAOYSA-N	271.320	2.528	0	50	CFAA	
CC1(C)OC[C@H]2C[C@]21NC(=O)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2	1875404691	QUJUYJHNRCZOFV-HIGHGGLBSA-N	297.398	2.864	0	50	CFAA	
O=C(O)[C@@H](CCO)c1ccc(-c2ccccc2)cc1	71771975	XVBSKAIVIMROEX-HNNXBMFYSA-N	256.301	2.904	0	50	CFAA	
COc1nc(N[C@@H](C)C2=CCCCC2)ncc1F	952869391	RAWQQRBAFGCTCJ-VIFPVBQESA-N	251.305	2.925	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc(Cl)cc1-c1nn[nH]n1)C1CC1	1775987521	OGTRHGBNNFSDLT-SSDOTTSWSA-N	291.742	2.505	0	50	CFAA	
COC(C)(C)c1noc(-c2cccc3ncn(C)c23)n1	1350600444	DJWBTLOHFJRQFF-UHFFFAOYSA-N	272.308	2.505	0	50	CFAA	
CC1CCC(N2CCN(Cc3cccnc3)CC2)CC1	19495954	ZXOZQKJHZGDQPQ-UHFFFAOYSA-N	273.424	2.778	0	50	CFAA	
CC[C@H]1CC[C@@H](C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)O1	408474823	SFIZQRQNXDECTN-RFGFWPKPSA-N	283.412	2.511	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@@H](C3CC3)[C@@H]2C2CC2)n1	408520465	GPJPPKAOEYAWJN-ZFWWWQNUSA-N	273.380	2.725	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@H]1CCc2nccn2C1	408514362	PCIBMGXVLNGTKX-AWEZNQCLSA-N	277.412	2.874	0	50	CFAA	
NC(=O)C1(c2cc(C(F)(F)F)ccc2Cl)CC1	187124563	HIJIPXMHHMPVSP-UHFFFAOYSA-N	263.646	2.876	0	50	CFAA	
O=C(c1cn2c(n1)CCC2)N1CC2(CCC2)c2ccccc21	648368480	STIHRDDNYQLJMQ-UHFFFAOYSA-N	293.370	2.911	0	50	CFAA	
Cc1cc(C)nc(N[C@@H]2CCC[C@H]2Cc2cnn(C)c2)n1	585098913	PWKIQFZKQOHXAP-LSDHHAIUSA-N	285.395	2.650	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ncccn1	585128378	ZTJIZCDDPGVXDA-BYNSBNAKSA-N	285.391	2.966	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)F)cc1	78205	MCCQYWQNFOXHSY-AATRIKPKSA-N	291.250	2.878	0	50	CFAA	
COC(=O)CCCN(C)C(=O)c1ccc(Cl)c(F)c1	123385403	RKULWPMJQQNUJD-UHFFFAOYSA-N	287.718	2.504	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCCC2)C[C@@H]1C(=O)O	148955834	FWOIYCWMKBOPEY-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
O=S(=O)(Cc1ccc(F)cc1)Nc1ccccc1	16578013	FYWVLAWBNWVXHY-UHFFFAOYSA-N	265.309	2.768	0	50	CFAA	
O=C(NCCCc1cccnc1)[C@H]1CCc2cccc(O)c21	1615585827	GOXQMZPOPKYBBC-HNNXBMFYSA-N	296.370	2.566	0	50	CFAA	
CCOC(=O)c1csc(-c2cccc(OC)c2)n1	34492410	HOLLTDYJCZTSFF-UHFFFAOYSA-N	263.318	2.995	0	50	CFAA	in-vitro
Cn1cc(C(=O)C(=O)NC2CCCCC2)c2ccccc21	2504096	SOAWRAODGRKXCE-UHFFFAOYSA-N	284.359	2.810	0	50	CFAA	
C[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(Cl)cc1	5737111	AOQYSWWVRIGYJV-SSDOTTSWSA-N	282.756	2.577	0	50	CFAA	
COc1ccc(N[C@@H]2CCCN(C(=O)CC3CC3)C2)cc1	11938282	LVQLLZZTJYGGRG-OAHLLOKOSA-N	288.391	2.898	0	50	CFAA	
O=C(NC1CC1)C1CCN(Cc2ccccc2Cl)CC1	16606987	FCNZVQDCAILHJK-UHFFFAOYSA-N	292.810	2.831	0	50	CFAA	
CCCOc1ccc(/C=C/C(=O)NC[C@H]2CCCO2)cc1	1778367	HMFGMHMDHIPCTG-OJXHRBAXSA-N	289.375	2.784	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2CCc3c(Cl)cccc32)nn1	334562216	VSCQXIRDLOSVNU-ZDUSSCGKSA-N	287.750	2.856	0	50	CFAA	
COc1ccc(OCC(=O)NC2CCCCC2)cc1	124072	GZKLUKUETHRDPB-UHFFFAOYSA-N	263.337	2.523	0	50	CFAA	
COc1cccc(OCCOc2ccc(C=O)cc2)c1	2985660	SFKFUXBEZCVJKE-UHFFFAOYSA-N	272.300	2.966	0	50	CFAA	
C[C@H](c1cc(F)ccc1F)N(C)C(=O)[C@@H]1CC[C@@H](N)C1	227811164	PZBZUIKGUJWUQW-CKYFFXLPSA-N	282.334	2.612	0	50	CFAA	
N[C@@H](CNc1ncc(Br)cc1Cl)C1CC1	236297073	WUTGGCBSDAACSL-VIFPVBQESA-N	290.592	2.647	0	50	CFAA	
CC1(C)[C@@H](C(=O)NC2CCCCC2)CC[C@]1(C)C(=O)O	200214	WJKKPHPXUYORRB-MLGOLLRUSA-N	281.396	2.962	0	50	CFAA	
CCCc1ccc(OC[C@H](O)CNC(C)(C)C)cc1	285858	IRMUVRQYZWMAOY-CQSZACIVSA-N	265.397	2.767	0	50	CFAA	
CC(C)N1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1=O	300278	KJGADBUKGJTHEN-JTQLQIEISA-N	280.755	2.535	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)NCc2ccco2)cc1	308705	JHPKSUTUNJWRGW-UHFFFAOYSA-N	279.361	2.882	0	50	CFAA	
COC(=O)c1ccc(OCC(=O)c2ccccc2)cc1	474899	BCQXPIIOARROPF-UHFFFAOYSA-N	270.284	2.735	0	50	CFAA	
NCCc1c(C(=O)O)[nH]c2c(Cl)cc(Cl)cc12	517947	GBECJVKCLZDMQS-UHFFFAOYSA-N	273.119	2.674	0	50	CFAA	
C[C@H]1CN(c2ncnc3c2oc2ccccc23)C[C@H](C)O1	542831	RTBVWPVXLVPYGF-QWRGUYRKSA-N	283.331	2.990	0	50	CFAA	
CCOC(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12	1164344	OGVBRJVGIQPRQT-UHFFFAOYSA-N	290.315	2.660	0	50	CFAA	
Cc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1	2237974	YQMWBUZLZWMAEM-UHFFFAOYSA-N	284.363	2.674	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ncc(C)s1	3283814	GMGCTYFZJPQQNA-UHFFFAOYSA-N	262.334	2.641	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(F)c(F)c1	4173356	DEHFBAZNHKQZPN-NXEZZACHSA-N	283.274	2.794	0	50	CFAA	
COc1ccc(NC(=O)Cn2cnc3ccccc32)cc1	4937578	HSOXWEDRKLDANH-UHFFFAOYSA-N	281.315	2.684	0	50	CFAA	
COc1ccc(OC)c([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c1	6642243	YDBPAMFTYNDWQO-PVAVHDDUSA-N	291.391	2.660	0	50	CFAA	biogenic
CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C	8714659	MLTJWQGWWOCNRC-UHFFFAOYSA-N	297.420	2.958	0	50	CFAA	
O=C1[C@@H](NCc2ccco2)CCCN1c1ccccc1	114510827	LUVBWXKHRADHLV-HNNXBMFYSA-N	270.332	2.565	0	50	CFAA	
O=C1[C@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2	101110524	UQWJKJRHEUOMQF-KBUPBQIOSA-N	297.329	2.523	0	50	CFAA	
CC[C@@H](N[C@@H]1CCCc2sccc21)C(=O)OC	134975284	SULNIEUJXIJKLX-GHMZBOCLSA-N	253.367	2.667	0	50	CFAA	
C[C@H](N[C@H](C)[C@H](c1ccccc1)N(C)C)c1cnccn1	248645886	RMXAWDIIWJKAFG-JJRVBVJISA-N	284.407	2.819	0	50	CFAA	
O=C(COc1ccccc1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	71760358	ZXSCASNZUOQJJG-SDSIWUNFSA-N	271.360	2.570	0	50	CFAA	
CC[C@@H](C)Oc1cccc(OCCCN2CCOCC2)c1	20652659	JROVYETUTVLBOS-OAHLLOKOSA-N	293.407	2.965	0	50	CFAA	
Cc1ncc(-c2nc(Cc3ccsc3)no2)c(C)n1	20149422	AGFFSGFRQXVKRV-UHFFFAOYSA-N	272.333	2.796	0	50	CFAA	
O=C(NC1CC1)c1ccc(COc2ccc(F)cc2)o1	214915	PFBJIXYWQNWIRP-UHFFFAOYSA-N	275.279	2.890	0	50	CFAA	
CCn1ncc(C(=O)NCc2ccccc2Cl)c1C	2765837	ZAYDIYZNPJLRTG-UHFFFAOYSA-N	277.755	2.795	0	50	CFAA	
CCn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cn1	4650889	NIFHAWHKGKYANK-UHFFFAOYSA-N	287.407	2.736	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N(CCOCCO)C(C)C	282622174	IVSFXJWMPAHKRP-UHFFFAOYSA-N	294.395	2.555	0	50	CFAA	
Cc1c(NC(=O)[C@H]2C[C@@H]2C(=O)O)sc2c1CCCC2	262470035	ZQEMSGDSAYWTAU-UWVGGRQHSA-N	279.361	2.595	0	50	CFAA	
COC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1	31567437	SWVCXLXHFUCMFW-UHFFFAOYSA-N	265.309	2.749	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCC[C@@H](N(C)C)CC1	216338127	PYAUGIINKAYUJJ-GFCCVEGCSA-N	298.377	2.890	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N[C@]2(C)CCO[C@@H]2C)c1	335326465	HVLUDDMHULETDC-CZUORRHYSA-N	261.365	2.530	0	50	CFAA	
C=Cc1cccc(CN2CC[C@H]3CC[C@@H](C2)N3C)c1	71278496	KAVJYLYAXPRMAL-SJORKVTESA-N	256.393	2.998	0	50	CFAA	
O=C(O)c1ccc(-c2cnn(CCN3CCCCC3)c2)cc1	40450045	UZPQHCRLANDWGC-UHFFFAOYSA-N	299.374	2.734	0	50	CFAA	
CC[C@@H](NC(=O)CCN1CCCCC1)c1ccncc1	223671036	RDGUSVYIAQQRDQ-OAHLLOKOSA-N	275.396	2.525	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2cc(C)oc2C)c1C	334224776	DELDLHFHZYZKNK-UHFFFAOYSA-N	286.331	2.817	0	50	CFAA	
CCc1nc(C)c(-c2nc([C@H]3CCOC3)no2)s1	96139536	COOQCJPOGBYDDN-QMMMGPOBSA-N	265.338	2.568	0	50	CFAA	
Cc1ccc(F)cc1CN1CCC[C@@H](n2cncn2)C1	180081713	QHPXORZWURKRJS-OAHLLOKOSA-N	274.343	2.563	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1	239415314	UDUWKOSPPFZGMW-YZXKGSGOSA-N	279.339	2.553	0	50	CFAA	
CCC1(NC(=O)c2cnc(C3OCCO3)s2)CCCC1	295838339	CWZYXUXMYILUHC-UHFFFAOYSA-N	296.392	2.641	0	50	CFAA	
Cc1nn(C)c(Cl)c1CN1CCCC[C@H]1CCC(=O)O	50924286	HKFGYNXBGCIHOY-NSHDSACASA-N	299.802	2.601	0	50	CFAA	
C[C@@H]1C[C@H]1COC(=O)c1cnc([C@H]2CCCO2)s1	253370459	RDTKEIZFAXNZOG-KXUCPTDWSA-N	267.350	2.807	0	50	CFAA	
Cc1ccc2cc(CN(C)C[C@@H]3CCOC3)c(O)nc2c1	823708597	XODWCSMBEYGPMW-ZDUSSCGKSA-N	286.375	2.717	0	50	CFAA	
CC[C@H](c1n[nH]c(CCC(C)C)n1)N1CCCC1	584890529	BVIYHENYNJYBDK-GFCCVEGCSA-N	250.390	2.940	0	50	CFAA	
C[C@@H](N)/C=C/C(=O)NCC(C)(C)c1cccc(Cl)c1F	1875337932	JQILOXOOGZUFOC-QROSGCPLSA-N	298.789	2.776	0	50	CFAA	
COCc1c(C(=O)N2CC[C@H]3C[C@H]32)oc2ccccc12	1875312838	CCZCPVKTOQDNOQ-GXFFZTMASA-N	271.316	2.814	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2)no1	1875380929	FIDDHACMDQGPIF-IFXJQAMLSA-N	285.347	2.518	0	50	CFAA	
CO[C@@H](C)c1noc(Cn2cnc(-c3ccccc3)c2)n1	1166822800	NVKBBRCRSFCEND-NSHDSACASA-N	284.319	2.689	0	50	CFAA	
COc1ccc(O[C@H](C)C(=O)N2CCCCCC2)cc1	514498	YHEUSAUIPMTOFW-CYBMUJFWSA-N	277.364	2.865	0	50	CFAA	
C[C@@H]1CCC[C@@H](C(=O)N[C@H](CO)c2ccccc2)C1	245534392	DWUARSARLDDNRW-BPLDGKMQSA-N	261.365	2.663	0	50	CFAA	
Cc1cccc(NC(=O)N2CCC[C@H]2Cn2cccn2)c1	584906985	PAYZSKOYPMXZMA-HNNXBMFYSA-N	284.363	2.888	0	50	CFAA	
C[C@@H]1CCc2ccccc2[C@@H]1NC(=O)C[C@@H]1CCN(C)C1	585132336	ULRCFFVEGJVDJE-QWQRMKEZSA-N	286.419	2.768	0	50	CFAA	
Cc1nc(C(=O)NCCc2ccc(Cl)cc2)co1	186731131	RWSADEUEEZSMQX-UHFFFAOYSA-N	264.712	2.609	0	50	CFAA	
CC(=O)Nc1ccccc1CN(C)Cc1ccncc1	170594875	QBPIPSQCQXFTMM-UHFFFAOYSA-N	269.348	2.672	0	50	CFAA	
NC(=O)CCCC(=O)Nc1ccccc1OC1CCCC1	170600657	RTGOUOUTGQNMBU-UHFFFAOYSA-N	290.363	2.602	0	50	CFAA	
Cc1nsc(NC(=O)NC2(C)CCOCC2)c1Cl	170609515	GBNXCRVEEAHDFX-UHFFFAOYSA-N	289.788	2.796	0	50	CFAA	
CCn1cc(OCc2nc(-c3ccsc3)no2)cn1	170617998	PUQJVVNKRIHAFZ-UHFFFAOYSA-N	276.321	2.594	0	50	CFAA	
Cc1cc(Cn2cc(F)ccc2=O)c2ccccc2n1	190740831	KQPUKHCJTAJPGK-UHFFFAOYSA-N	268.291	2.892	0	50	CFAA	
C/C(=C\c1ccc(F)cc1)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1	194446560	JKLONWCBRRYARS-HRNWIBGVSA-N	291.322	2.599	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCN2)c1cccc(Cl)n1	195542862	SBYDERAOWQJXKT-UHFFFAOYSA-N	273.723	2.955	0	50	CFAA	
C[C@H](c1ccncc1)N(C)Cc1ccccc1C(=O)O	67713519	HMHMCTZQKGKDRT-GFCCVEGCSA-N	270.332	2.973	0	50	CFAA	
CN(CC[C@@H]1COCCO1)Cc1cccc(Cl)c1	1775982612	MEYOJFIHRVNYJY-CQSZACIVSA-N	269.772	2.577	0	50	CFAA	
CCCCn1nc(C)cc1NC(=O)c1ccn(C)c1C	1529191925	JRKWXKBELYABQK-UHFFFAOYSA-N	274.368	2.891	0	50	CFAA	
Cc1cc([C@@H](C)NC(=O)NCc2cnccn2)c(C)s1	1615616146	XEMJHQAAFZITST-SNVBAGLBSA-N	290.392	2.715	0	50	CFAA	
Cc1cc(O)c(Cl)cc1-c1ccc(S(C)(=O)=O)cn1	1772818976	DFOFPFKMCLFEHQ-UHFFFAOYSA-N	297.763	2.820	0	50	CFAA	
Cc1nc(-c2nccn2-c2cccc3c2CCO3)n(C)c1C	1772819776	SSWUBGIXGQFLGO-UHFFFAOYSA-N	294.358	2.825	0	50	CFAA	
CN(C)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1	5318054	KLFUYYZGYDCQSZ-UHFFFAOYSA-N	299.399	2.879	0	50	CFAA	
CCc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1	11730502	YNEXQHHUYOHLEV-UHFFFAOYSA-N	259.309	2.651	0	50	CFAA	
O=C(O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1	11767216	VJOKQRCHYVNKKH-UHFFFAOYSA-N	283.327	2.777	0	50	CFAA	
CC(C)(Oc1ccc(F)cc1F)C(=O)Nc1ccon1	12381198	TWLRWYGVHCWNOC-UHFFFAOYSA-N	282.246	2.749	0	50	CFAA	
CC(C)(C)NS(=O)(=O)Cc1c(F)cccc1Cl	12381494	FBLHTXUZBHJTJD-UHFFFAOYSA-N	279.764	2.697	0	50	CFAA	
CC(C)c1ccc(C(=O)NCCCn2ccnc2)cc1	12382932	ARXACYUHSULPJL-UHFFFAOYSA-N	271.364	2.827	0	50	CFAA	
COc1ccccc1C(=O)N1CCN=C1c1ccccc1	19907707	XMTVBPSVWJJBHH-UHFFFAOYSA-N	280.327	2.598	0	50	CFAA	
CCCn1nc(C)c(-n2ccnc2-c2cc(C)[nH]n2)c1C	1857690704	PFXGEGFBBNMDJV-UHFFFAOYSA-N	284.367	2.794	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@H]1C(=O)O	6882649	LNVFMMJOXRYVKX-STQMWFEESA-N	291.347	2.864	0	50	CFAA	in-vitro
C[C@H](C(=O)O)N(C)C(=O)[C@H]1C[C@H]1c1c(F)cccc1Cl	262250990	ZIMCLVPMNCMLFK-HLTSFMKQSA-N	299.729	2.514	0	50	CFAA	
Cc1noc([C@H](C)Nc2ccc3c(c2)CCCC(=O)N3)n1	590796622	JNIBEWPRWVXPGM-VIFPVBQESA-N	286.335	2.826	0	50	CFAA	
CO[C@@H]1C[C@H]1C(=O)Nc1cc(C)n(C2CCCCC2)n1	936048626	NMENVDXIHUWCOB-CHWSQXEVSA-N	277.368	2.670	0	50	CFAA	
O[C@H](c1ccccc1)c1ccc2c(c1)OCCCO2	296944	TXRSQUGNLLOHCS-MRXNPFEDSA-N	256.301	2.930	0	50	CFAA	
C[C@H]1CN(Cc2ccno2)[C@@H](c2ccccc2)CO1	227284532	LTYYVWQOVIKZSE-SWLSCSKDSA-N	258.321	2.637	0	50	CFAA	
CCCC[C@@H](CC)C(=O)NCCCn1ccnc1	5939345	NPSRAWALWBFKEK-CYBMUJFWSA-N	251.374	2.606	0	50	CFAA	
CCOC(=O)c1ccc(-c2ccc(C(N)=S)o2)cc1	1857800767	MOIXFHKSCKEWMA-UHFFFAOYSA-N	275.329	2.758	0	50	CFAA	
C[C@H](CCc1ccc(O)cc1)N(C)c1nccc2nccn12	2325775634	VCHHYEZCFOTMGT-CYBMUJFWSA-N	296.374	2.892	0	50	CFAA	
COc1c(C(=O)O)ccc(-c2cc(C3CC3)nn2C)c1F	2325791936	KKTRSZLOPUBBAG-UHFFFAOYSA-N	290.294	2.810	0	50	CFAA	
CN[C@@H](CO)c1cccc(-c2ccc(C3(N)CC3)cc2)c1	2325796693	DTWWCDSALJTOIT-KRWDZBQOSA-N	282.387	2.554	0	50	CFAA	
Cc1c(C(=O)Nc2ccccc2)sc2ncn(C)c(=O)c12	132449	JGWCKTKEAXLFMZ-UHFFFAOYSA-N	299.355	2.556	0	50	CFAA	
Nc1c(C(=O)c2ccco2)cnn1-c1cccc(Cl)c1	2522170	CSAXUKRJKSHJSI-UHFFFAOYSA-N	287.706	2.932	0	50	CFAA	
CCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1	2874417	HKJRIKJIVTYNNB-UHFFFAOYSA-N	260.293	2.697	0	50	CFAA	
C[C@@]1(C23CC4CC(CC(C4)C2)C3)NC(=O)CS1	4012300	SQKWCXSZGLKVPQ-IQFQURSWSA-N	251.395	2.782	0	50	CFAA	
C[C@@H](NC=O)c1nc2ccccc2n1Cc1ccccc1	4809788	VLMPBHWTYAXZNP-CYBMUJFWSA-N	279.343	2.892	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cc(F)ccc1F	6729860	IDQZCPAQRNUFCK-NXEZZACHSA-N	283.274	2.794	0	50	CFAA	
CC1(CN2C(=O)[C@H]3CCCCN3C2=O)Cc2ccccc2C1	225558760	XUUVPYCIUXTQJR-OAHLLOKOSA-N	298.386	2.608	0	50	CFAA	
CCNc1cc(C)nc(Nc2ccc(NC(C)=O)cc2)n1	9573269	HBDAHVIQZBLBPR-UHFFFAOYSA-N	285.351	2.919	0	50	CFAA	
c1nc(CN[C@@H]2CCCN(CC3CCCCC3)C2)c[nH]1	22918459	PHWOIBWHLNICRZ-OAHLLOKOSA-N	276.428	2.544	0	50	CFAA	
COc1cc(C)c(CN2C[C@H](C)O[C@H](C)C2)cc1C	23114854	DQBLKCCPEBLPCS-OKILXGFUSA-N	263.381	2.921	0	50	CFAA	
Cn1c(C(=O)Nc2cnc3n2CCCC3)cc2ccccc21	67965400	WRGBNZFZUBLFMB-UHFFFAOYSA-N	294.358	2.963	0	50	CFAA	
COc1cccc(CN(C)[C@@H]2CCN(C(C)(C)C)C2=O)c1	425382899	JJWGZECMCQMDPR-OAHLLOKOSA-N	290.407	2.526	0	50	CFAA	
Brc1cncc(NCc2cncs2)c1	120960590	QOQKGDUTNCROBQ-UHFFFAOYSA-N	270.155	2.913	0	50	CFAA	
Cn1nccc1C(=O)Nc1cc(Cl)cc(Cl)c1	483478	IXSFHRLMROKGAR-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
CCn1cc(-c2cc(C(=O)OC)c3ccccc3n2)cn1	2538932	ZEAOSQDYOWHRFU-UHFFFAOYSA-N	281.315	2.905	0	50	CFAA	
COC(=O)c1cnn(-c2ccccc2)c1C(C)(C)C	38537348	GHVOXYXDHFHPKX-UHFFFAOYSA-N	258.321	2.956	0	50	CFAA	in-vitro
Cc1ccc(C)c2c1CC[C@]1(CO)CC=CC[C@]21CO	71785966	RKKIXIMOXYOUIR-ROUUACIJSA-N	272.388	2.808	0	50	CFAA	
COCCC[C@@H]1CCCN(Cc2coc(C)n2)C1	77353973	UWYMGSOOVCGMIV-ZDUSSCGKSA-N	252.358	2.622	0	50	CFAA	
O=C(Cc1ccccc1O)NCCC1Cc2ccccc2C1	152342914	OPXZTKKKQJBFKW-UHFFFAOYSA-N	295.382	2.856	0	50	CFAA	
Cc1noc([C@H](C)NC(=O)N(C)[C@H](C)c2cccs2)n1	332355917	WOSDJTANTIXXIR-DTWKUNHWSA-N	294.380	2.903	0	50	CFAA	
CC[C@H](CC(=O)N1CC[C@H](N)C[C@@H]1C)c1ccccc1	236925971	LNHWCGYCWFUNTN-LZWOXQAQSA-N	274.408	2.909	0	50	CFAA	
Cc1cc(Br)cnc1NC(=O)Nc1cn[nH]c1	133424188	JXFPWTNMDHRONL-UHFFFAOYSA-N	296.128	2.520	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](CC(F)(F)F)C2)n[nH]1	335486636	IMSRFGXYQHWFTJ-VIFPVBQESA-N	275.274	2.523	0	50	CFAA	
CSCCCNC(=O)Nc1ccc(F)c(F)c1	77180094	YITZQOPHIQLHMC-UHFFFAOYSA-N	260.309	2.839	0	50	CFAA	
Cc1cnn([C@@H](C)C(=O)NCc2ccc3ccccc3n2)c1	221328612	DJINKUWTYPAIHQ-ZDUSSCGKSA-N	294.358	2.617	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN(C)Cc1ccccc1	46344832	LJEUSUPNPMLNNP-KRWDZBQOSA-N	285.387	2.867	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2ncc(F)cc2F)c(C)s1	221344704	VGDSINYGUVOTKR-LURJTMIESA-N	297.330	2.924	0	50	CFAA	
C[C@@]12CC[C@@H]3C[C@]1(C(=O)N1CCCCCC1)OC[C@]32C	197913102	NCEAMTYRKKLCDM-MXASKKJJSA-N	277.408	2.984	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H]1CCc2ccccc21	199512679	WCXFCTRWDNIAPH-QWHCGFSZSA-N	291.347	2.694	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](O)C12CCCCC2	334163877	SDJMIABEMRMQJW-LLVKDONJSA-N	255.358	2.691	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1cnc(N)cc1C)C2	95520631	SYGJCWADJUJQJQ-GFCCVEGCSA-N	284.359	2.775	0	50	CFAA	
Cc1nc(-c2ncnn2Cc2ccc(F)cc2)cs1	91635426	USHZBWVWKAKWAO-UHFFFAOYSA-N	274.324	2.897	0	50	CFAA	
O=C(NC1(c2ccccc2)CC1)c1occ2c1CCOC2	336586502	WUGCWFJTNOCWAF-UHFFFAOYSA-N	283.327	2.771	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(COc2ccccc2N)C1	95496020	JIXNRXHYSFFQSZ-UHFFFAOYSA-N	278.352	2.515	0	50	CFAA	
CC(C)c1cc(CN(C)Cc2cccc3nonc23)on1	97766649	KKUHGCPMUDFPTA-UHFFFAOYSA-N	286.335	2.966	0	50	CFAA	
CCc1c([C@H](C)NC[C@]2(O)CCOC2)oc2ccccc12	182074102	YPAHDPQOXBJPJQ-YVEFUNNKSA-N	289.375	2.797	0	50	CFAA	
N[C@H]1CCN(C(=O)c2ccccc2OC2CCCCC2)C1	299738732	FSBDFSKPEQYASJ-ZDUSSCGKSA-N	288.391	2.571	0	50	CFAA	
Cc1cccc([C@H](NC(=O)CCCc2cn[nH]c2)C2CC2)n1	299786866	UJLVBXMGUWRHOR-QGZVFWFLSA-N	298.390	2.703	0	50	CFAA	
CCSCCC(=O)N1CC(Oc2ccc(F)cc2)C1	299765992	YZXJKRUOHQBLFY-UHFFFAOYSA-N	283.368	2.559	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)NC1(C(=O)O)CCCC1	823054289	LBKVDSDZKJDMCY-UHFFFAOYSA-N	294.351	2.517	0	50	CFAA	
CCc1[nH]nc(C(=O)N[C@@H](C)c2nc(C)sc2C)c1C	584895528	CZRIJGUPFXHRFS-QMMMGPOBSA-N	292.408	2.845	0	50	CFAA	
CC[C@H](NC(=O)c1cc(OC)ccn1)c1ccc(C)cn1	584885389	VJJSNFKFLFAGSV-ZDUSSCGKSA-N	285.347	2.675	0	50	CFAA	
CCc1nc(CN2CCC3(CCc4ccccc43)CC2)n[nH]1	670460464	VZSPMBQTOVNJJD-UHFFFAOYSA-N	296.418	2.847	0	50	CFAA	
COCc1nc(C2CCC2)n(-c2ccc(C)cc2)n1	670452509	BELWRHNLFWMTQJ-UHFFFAOYSA-N	257.337	2.990	0	50	CFAA	
Cc1ccc2cc(CN3CC[C@H](CC(=O)O)C3)[nH]c2c1	1875283511	VCLUYNCJHDEQIF-GFCCVEGCSA-N	272.348	2.773	0	50	CFAA	
O=C(CC1CCNCC1)N1CC[C@@H](c2ccccc2F)C1	1875263833	WCHOAXDPAWLCND-CQSZACIVSA-N	290.382	2.531	0	50	CFAA	
Cc1csc2nc(Cc3cnn4ccccc34)nc(O)c12	1875340271	SZCBZUFOEDXUAD-UHFFFAOYSA-N	296.355	2.944	0	50	CFAA	
CCc1nccn1CCC(=O)N[C@@H](C)CCc1ccccc1	952986840	GGMLYYXWBUYPLF-HNNXBMFYSA-N	299.418	2.973	0	50	CFAA	
CCO[C@@H]1C[C@@H](Nc2nc3ccccc3o2)[C@@]12CCCO2	273488788	LXCCOBAJJFPTJH-FMKPAKJESA-N	288.347	2.966	0	50	CFAA	
CN(C)[C@@H]1CCCN(c2ncc(C(F)(F)F)s2)C1	276911518	PCYKGNBMNKZTTJ-MRVPVSSYSA-N	279.331	2.692	0	50	CFAA	
COc1ccc2c(c1)[C@@H](N[C@H]1CC[C@H](O)CC1)CCCO2	305763711	BDUPBVDFPMTSDQ-XEZPLFJOSA-N	291.391	2.802	0	50	CFAA	
CC1(C)C(=O)N[C@H]1c1ccc(Br)cc1	306324872	GOYFRJCGKBXHGA-VIFPVBQESA-N	254.127	2.646	0	50	CFAA	
CCCCn1nccc1NC(=O)N[C@H](C)c1ccccn1	170599927	QPCDJBLVXCHDJO-GFCCVEGCSA-N	287.367	2.961	0	50	CFAA	
C[C@H](Nc1ncnc2[nH]ncc12)c1cc(F)ccc1F	170618095	VVJFCQNNRKOIKV-ZETCQYMHSA-N	275.262	2.804	0	50	CFAA	
CC[C@H](NC(=O)N1CCO[C@](C)(CC)C1)c1nccs1	170604312	KZCHMOWBVIMBDO-SMDDNHRTSA-N	297.424	2.805	0	50	CFAA	
Cc1ccc([C@H](NC(=O)C2CC(=O)C2)c2ccccn2)cc1	280659191	TWMDSNFXVUDDNQ-KRWDZBQOSA-N	294.354	2.575	0	50	CFAA	
CC1(C2(Nc3cc(C(F)(F)F)nc4ncnn34)CC2)CC1	584820870	OQLPNWNBHPTEEI-UHFFFAOYSA-N	297.284	2.888	0	50	CFAA	
Cc1cnccc1NCCN1CCc2ccccc2C1=O	192871050	QFXCETLKTMQZLV-UHFFFAOYSA-N	281.359	2.500	0	50	CFAA	
CCc1cc(NC[C@H]2CCc3ccccc3O2)ncn1	95374893	BDUYJUDVEUKWBX-CQSZACIVSA-N	269.348	2.845	0	50	CFAA	
C[C@@H](CC(N)=O)N(C)Cc1cccc(F)c1C(F)(F)F	1506426335	GLXCLBWZEVMMCN-QMMMGPOBSA-N	292.276	2.540	0	50	CFAA	
C[C@](O)(CCCO)CNc1ccc2cc(Cl)ccc2n1	1506402130	MWCCKBNSDZBSHA-HNNXBMFYSA-N	294.782	2.824	0	50	CFAA	
C[C@@H](CN1CCCCCC1)N1CC(c2ccncc2)C1	1506397769	CQMWJDJAFIQRHS-HNNXBMFYSA-N	273.424	2.745	0	50	CFAA	
COc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@@]4(C)C3)cc2c1	1772815155	XISFYJIBRRTDRL-ZBEGNZNMSA-N	270.332	2.659	0	50	CFAA	
CC(=O)c1ccccc1NS(=O)(=O)c1ccccc1	5259908	DBDUKXZPNKUGAA-UHFFFAOYSA-N	275.329	2.690	0	50	CFAA	
Cc1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1C	5711273	NQVOSXOELYFHQE-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
Fc1ccc(N[C@H]2CCCN(Cc3cc[nH]n3)C2)cc1	12317794	TXGNNQBTIYSKDR-AWEZNQCLSA-N	274.343	2.625	0	50	CFAA	
CCCN1CCN(C(=O)c2cc(Cl)ccc2OC)CC1	16580035	XQOIUMDHNJFJFF-UHFFFAOYSA-N	296.798	2.516	0	50	CFAA	
Cc1ccc(CC(=O)NCc2cccnc2)cc1C	16649933	CFKYZUFMHWUBAL-UHFFFAOYSA-N	254.333	2.557	0	50	CFAA	
O=c1oc2ccccc2cc1-c1nc2ccccc2c(=O)[nH]1	16994430	LSTGGMRIDCOATB-UHFFFAOYSA-N	290.278	2.697	0	50	CFAA	
c1coc(CN2CCn3c(nc4ccccc43)C2)c1	19855517	PAAXTRAHOZMBAG-UHFFFAOYSA-N	253.305	2.645	0	50	CFAA	
Cc1cn2cccc(C(=O)N3CC=C[C@@H]3C(C)C)c2n1	1857685173	PPAHPGUHLMHODP-CQSZACIVSA-N	269.348	2.679	0	50	CFAA	
O=C(Nc1ccnnc1)N1CCC[C@H](CC(F)(F)F)C1	333890921	XCBZEPNKYOUFRS-SECBINFHSA-N	288.273	2.673	0	50	CFAA	
O=C(c1cc2cc(Cl)ccc2o1)N1C[C@@H](F)C[C@H]1CO	334349875	FDIQKXFBFKOOHC-QWRGUYRKSA-N	297.713	2.631	0	50	CFAA	
Cc1nc(Br)ccc1Br	12359406	UCHKRHGVKYVGTC-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
Cc1ccc([C@@H]2CNC[C@H]2NC(=O)OC(C)(C)C)cc1	15020624	KDBWMCGWFKBCFT-UONOGXRCSA-N	276.380	2.575	0	50	CFAA	in-vitro
O=C(O)[C@H]1C[C@H](NC(=O)C2(C3CC3)CC2)c2ccccc21	902017084	NLMHHJSCQAGRHK-KBPBESRZSA-N	285.343	2.606	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3ncccn3)cc2)c1C	812740725	NTKLVRPBIAFGHK-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
COc1cccc(N2CCN(Cc3ccco3)CC2)c1	277107	GOEJXDYOKXHHEG-UHFFFAOYSA-N	272.348	2.610	0	50	CFAA	
COC[C@H]1CCCN(c2cncc(Br)c2)C1	230905583	ZVWYREPDCSDJGO-JTQLQIEISA-N	285.185	2.707	0	50	CFAA	
NC[C@H]1CCCCN1C(=O)CCc1ccccc1Cl	130881212	CXBVJLHNWYUEIC-CYBMUJFWSA-N	280.799	2.612	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)c2cccc(F)c2Cl)C1	165336232	LOQDKKDXDQRTND-JTQLQIEISA-N	284.762	2.551	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@@H](O)[C@H](C)C2)cc1Cl	167010922	XNUJZJHSPJSEJS-ZWNOBZJWSA-N	282.771	2.883	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(-n3cccn3)cc2)o1	534647170	LUJJHIHDTRUFGC-UHFFFAOYSA-N	254.245	2.831	0	50	CFAA	
O[C@H](Cc1ccc2ccccc2c1)Cn1cccn1	360686686	ZHJYVWAPHVKXMJ-MRXNPFEDSA-N	252.317	2.640	0	50	CFAA	
C/C=C(\C)CN1CCC2(CCc3c(O)nc(C)nc32)CC1	2100473568	DEHUJYZCFVYPDJ-UUILKARUSA-N	287.407	2.737	0	50	CFAA	
Cc1cnn(C2CCN(C(=O)[C@@H]3CCCCS3)CC2)c1	2325732002	PGHVPJQADCBZBL-AWEZNQCLSA-N	293.436	2.641	0	50	CFAA	
O=C(Nc1ccccc1O)[C@@]1(Cl)CC12CCC2	2325815796	LXKVAFWWBWAPJZ-ZDUSSCGKSA-N	251.713	2.882	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3cccs3)N2C1	2325864380	NHKJVRYYZJTIIQ-UTUOFQBUSA-N	263.410	2.869	0	50	CFAA	
CC[C@@H](C(=O)NCc1cccnc1)c1ccccc1	30620	GAWSHSPZSLDVPL-OAHLLOKOSA-N	254.333	2.892	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)c2cccnc2)cc1	45243	IGNYCWGRAJGNKX-UHFFFAOYSA-N	270.288	2.511	0	50	CFAA	
Cc1ccc(N2CCN(Cc3ccoc3)CC2)cc1	213476	YAGMKCNFXCNRCP-UHFFFAOYSA-N	256.349	2.910	0	50	CFAA	
O=Cc1c[nH]nc1-c1cccc(Br)c1	266298	YMIUREILNBMIQQ-UHFFFAOYSA-N	251.083	2.652	0	50	CFAA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1cccnc1	306953	WQFUDHJPAAGAFM-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
CCC(=O)Nc1ccc(I)cc1	362578	PWXAOXIKXMWATE-UHFFFAOYSA-N	275.089	2.640	0	50	CFAA	
O[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1	757447	RJAFQZOHNBTPFY-VIFPVBQESA-N	260.164	2.950	0	50	CFAA	
COc1ccc(OC)c(NC(=S)NC(=O)C(C)(C)C)c1	1068588	RXIHGUODNACDIO-UHFFFAOYSA-N	296.392	2.563	0	50	CFAA	
CCC1(CC)CCN(C(=O)N[C@@H]2CCn3ccnc32)C1	1365392418	RICODQMRKIJEMU-GFCCVEGCSA-N	276.384	2.550	0	50	CFAA	
CN(C)CCNC(=O)NC(c1ccccc1)c1ccccc1	2683904	PYTCBTPPVRMHJV-UHFFFAOYSA-N	297.402	2.637	0	50	CFAA	
CC(C)(C)NC[C@@H](O)COCc1ccc(Cl)cc1	2686859	UHWMGYFMHQHWPW-CYBMUJFWSA-N	271.788	2.606	0	50	CFAA	
Nc1cccc(-c2cnc3c(N4CCCC4)nccn23)c1	2356160394	QDBOSBYXWVYMKX-UHFFFAOYSA-N	279.347	2.579	0	50	CFAA	
Nc1ccc(-c2cnc3c(N4CCCC4)nccn23)cc1	2356160549	XROCFEFLZBUYOO-UHFFFAOYSA-N	279.347	2.579	0	50	CFAA	
C=COCCNC(=S)N1CCCC[C@H]1c1cccnc1	2813390	BADXSLCIQCOOGQ-AWEZNQCLSA-N	291.420	2.643	0	50	CFAA	
C[C@@H]1Oc2ccccc2N(Cc2ccc(C(=O)O)cc2)C1=O	4226855	ZLBIQEXHJCYRFW-NSHDSACASA-N	297.310	2.699	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2ccc3c(c2)OCO3)cc1	4842644	ZCJIOGMOISQVLB-UHFFFAOYSA-N	299.326	2.533	0	50	CFAA	
Fc1ccc([C@H]2C[C@H](c3cccnc3)Nc3ncnn32)cc1	6548227	PFGQWTMIYXNAJB-HUUCEWRRSA-N	295.321	2.959	0	50	CFAA	
C[C@H](c1ccccc1)[C@H]1CC(=O)N(Cc2ccco2)C1=O	100898249	MKURUVKEYHSKKR-IUODEOHRSA-N	283.327	2.958	0	50	CFAA	
CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(C)on1	10215592	OFPPIRFLCPOBEU-LBPRGKRZSA-N	278.283	2.918	0	50	CFAA	
CC1CCC2(CC1)NC(=S)N(c1ccccc1)N2	8828833	DVZJMOAGWCDCSM-UHFFFAOYSA-N	261.394	2.792	0	50	CFAA	
CCOc1cccc(CN(C(=O)CSC)C2CC2)c1	55575372	ATGVTIBZEPSVJJ-UHFFFAOYSA-N	279.405	2.939	0	50	CFAA	
Cc1cc(C(=O)NCc2ccnn2C)c2cccc(C)c2n1	55393021	XGZLMMOGCWYUMV-UHFFFAOYSA-N	294.358	2.515	0	50	CFAA	
CCCCn1cc(C2=CCN(C[C@@H](O)CC)CC2)cn1	67458204	GBJBHHNFVXTQPQ-INIZCTEOSA-N	277.412	2.543	0	50	CFAA	
CCc1cnc(C)nc1N(C)C[C@@H]1CCN(C(C)C)C1	65406809	VWXFDTIFQXBQOX-AWEZNQCLSA-N	276.428	2.514	0	50	CFAA	
O[C@H](CN1CCO[C@@H]2CCCC[C@@H]21)c1ccc(F)c(F)c1	229238941	CQBXLOKIOYENSS-ARFHVFGLSA-N	297.345	2.642	0	50	CFAA	
CCC(CC)C(=O)c1c[nH]c(C(=O)NC[C@@H]2CCCO2)c1	1403952	IBRFRVLONLZGON-ZDUSSCGKSA-N	292.379	2.542	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1CCc1scnc1C	71738776	KASGPRDMOJFMOE-UHFFFAOYSA-N	273.365	2.589	0	50	CFAA	
Cc1nnc(-c2ccccc2-c2nc([C@@H]3CCOC3)no2)o1	330078911	FSVIIXIIYJDXEX-SNVBAGLBSA-N	298.302	2.599	0	50	CFAA	
Cc1cc(N2CCC(c3ncc[nH]3)CC2)cc(C)n1	72408473	XECRVGABDCFJCX-UHFFFAOYSA-N	256.353	2.806	0	50	CFAA	
Cc1nc(CN2CC[C@@]3(CCCO3)CCC2=O)cs1	72145576	QARPJCHAKIGJIW-CQSZACIVSA-N	280.393	2.513	0	50	CFAA	
Cc1nc(C)c(C)c(-c2ccc(C(N)=O)c(Cl)c2)n1	215625075	ZGSZKWRXTJHJAS-UHFFFAOYSA-N	275.739	2.821	0	50	CFAA	
Cc1cc(NCc2ccn(C3CCCC3)n2)ncn1	154726373	ABEWIYPGSQSYOD-UHFFFAOYSA-N	257.341	2.709	0	50	CFAA	
COc1cccc(OC2CN(C[C@H](C)C(F)(F)F)C2)c1	72168120	NDVUVSIHBWHASE-JTQLQIEISA-N	289.297	2.957	0	50	CFAA	
COc1ccc(OC[C@@H](C)NC(=O)C2CCCC2)cc1	72116083	GPRIEHGLVJWWIW-GFCCVEGCSA-N	277.364	2.769	0	50	CFAA	
Cc1ccc(C)c([C@H]2CN(CCC(=O)O)[C@@H](C)CO2)c1	237699645	ITTNTLDSZHSCBL-DZGCQCFKSA-N	277.364	2.540	0	50	CFAA	
C[C@@H]1OCC[C@@]1(C)NC(=O)Cc1ccccc1Cl	334411392	LEKCKOFQVHKTNF-IINYFYTJSA-N	267.756	2.566	0	50	CFAA	
CC(C)CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1	34601610	JHGXEUXQJIKZMY-CYBMUJFWSA-N	261.321	2.623	0	50	CFAA	in-vitro
O=C(N[C@@H]1CCO[C@@H](C2CC2)C1)N1CC2(CCCCC2)C1	336397104	SQYKJQUTYKZHTR-HUUCEWRRSA-N	292.423	2.920	0	50	CFAA	
CC(C)C[C@@H]1C[C@H](N[C@H]2CCn3ccnc32)CCO1	453183120	NLBDXCCTTPTULX-MCIONIFRSA-N	263.385	2.511	0	50	CFAA	
O=C(c1cnc2n1CCCC2)N1CCc2ccc(F)cc2C1	241911268	UBBPQNFDFRTQCA-UHFFFAOYSA-N	299.349	2.557	0	50	CFAA	
CCn1c(C)nnc1N1CCC[C@@H]1c1ccc(OC)cc1	290858304	BDEPGWGZDAWOJW-OAHLLOKOSA-N	286.379	2.957	0	50	CFAA	
O=c1c2cc(F)ccc2ncn1Cc1nc2ccccc2o1	43027621	JHCKCKCJVLIDSO-UHFFFAOYSA-N	295.273	2.725	0	50	CFAA	
CC(C)C/C=C(\CN1CCO[C@@H](CN)C1)c1ccccc1	426618082	GGHDJXMHOBQRCS-GONKEYIRSA-N	288.435	2.776	0	50	CFAA	
O=C1CC(c2ccc(Cl)cc2)=NN1Cc1cccnc1	614189030	JQDNKBYLYUTXRR-UHFFFAOYSA-N	285.734	2.872	0	50	CFAA	
NCCc1ccc(C[C@@H]2COc3ccccc3C2)cc1	91586859	STPAVDCQTZRTEI-INIZCTEOSA-N	267.372	2.982	0	50	CFAA	
Nc1ccc(-c2ccc(OCCn3ccnc3)cc2)cn1	96149607	JKPBBVDPWWESBX-UHFFFAOYSA-N	280.331	2.606	0	50	CFAA	
c1ccc([C@@H]2C[C@H]2c2nc(C3CCOCC3)n[nH]2)cc1	97301437	JHSRINRZDCJLIX-UONOGXRCSA-N	269.348	2.970	0	50	CFAA	
COc1ccccc1OC1CN(CCCc2ccco2)C1	240203842	JTYYRNFWXBHORI-UHFFFAOYSA-N	287.359	2.984	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)c2ccccc21	131997719	UUDLQYLMUFFPJT-GFCCVEGCSA-N	287.340	2.506	0	50	CFAA	
CC1=NO[C@](C)(C(=O)NC2(c3cc(F)ccc3F)CC2)C1	534669610	ULVCIYZATMPSAS-AWEZNQCLSA-N	294.301	2.625	0	50	CFAA	
CC[C@H](NC(=O)N1CCCCCCC1)c1ncnn1CC	534666304	LPBYUZJCCANYPR-ZDUSSCGKSA-N	293.415	2.725	0	50	CFAA	
O=C(O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1	299778094	PXWKCMBWWUIHJH-SFHVURJKSA-N	297.354	2.896	0	50	CFAA	
O=C(C1CCC1)N1CCCN(Cc2ccc(Cl)o2)CC1	584890922	RKSCZYNYWXHYQG-UHFFFAOYSA-N	296.798	2.767	0	50	CFAA	
Cc1ncn(CCNC(=O)c2cc(F)cc(Cl)c2)c1C	826555032	IGIJSWYVFVZYFD-UHFFFAOYSA-N	295.745	2.722	0	50	CFAA	
C[C@@H](c1ccc2[nH]ccc2c1)n1cnc2ccncc2c1=O	584900266	GAZMGRXZEWYWOM-NSHDSACASA-N	290.326	2.882	0	50	CFAA	
Cc1cccc(CCN(C)CCCc2c(C)n[nH]c2C)n1	670472787	PBTCVOQGQKBSSU-UHFFFAOYSA-N	286.423	2.837	0	50	CFAA	
Cc1nccn1C[C@H]1CCCN(c2ncc(Cl)cn2)C1	670446610	SAIWNQVDNSFWOV-GFCCVEGCSA-N	291.786	2.552	0	50	CFAA	
Cc1cc(N[C@H]2CC[C@@H](Cc3nnc(C)o3)C2)nc(C)n1	952889566	BTSBHSDUIHCWDM-OLZOCXBDSA-N	287.367	2.608	0	50	CFAA	
CC[C@@H](O)CCNCc1sccc1Br	165010464	KXWFVCKEWLLHJS-MRVPVSSYSA-N	278.215	2.761	0	50	CFAA	
O=S(=O)(Nc1cnoc1C1CCC1)c1ccccc1	1875290884	GXJJXPMHZSIYIO-UHFFFAOYSA-N	278.333	2.743	0	50	CFAA	
O=C(NC[C@H]1CC(C2CC2)=NO1)[C@@H]1CCCc2ccccc21	1875299883	ZDCUVZQFQOAFTP-GDBMZVCRSA-N	298.386	2.778	0	50	CFAA	
O=C(Nc1cccc(Cn2ccnc2)c1)N1CCC[C@H]2C[C@H]21	1875257602	LLRSTAQOXXSYRA-GOEBONIOSA-N	296.374	2.948	0	50	CFAA	
C[C@H](C(=O)O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(F)c1	1875286049	CSNDCMIQYXOFFH-UFBFGSQYSA-N	299.729	2.804	0	50	CFAA	
COc1ccccc1N1CCN(Cc2cccc(O)c2)CC1	55543998	VKGIWNFDOJDGJA-UHFFFAOYSA-N	298.386	2.723	0	50	CFAA	
NC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C1CC1	170677137	CBHHEACMYNTDDS-KRWDZBQOSA-N	296.370	2.946	0	50	CFAA	
CC[C@@](C)(O)CN(Cc1ccccc1)C(=O)c1ccccn1	170603740	BHFRJUUGGAMDJW-GOSISDBHSA-N	298.386	2.885	0	50	CFAA	
COc1cnccc1[C@@H](C)NC(=O)NCC1(C2CC2)CC1	190030496	MUJCWSKLWIVQRC-LLVKDONJSA-N	289.379	2.641	0	50	CFAA	
Cn1cnc2c(NCCC3=CCCCC3)ncnc21	599435326	GDDZWMUBCJDCAH-UHFFFAOYSA-N	257.341	2.666	0	50	CFAA	
CO[C@@H](CS(=O)(=O)c1ccc(C)cc1)C1CCC1	657228210	OIFJUCVYZAZNHL-AWEZNQCLSA-N	268.378	2.584	0	50	CFAA	
COCC1(CN[C@@H](C)Cn2nc(C)cc2C)CCCC1	1506419656	HKSKANGZOWXTFW-AWEZNQCLSA-N	279.428	2.685	0	50	CFAA	
CN(CCOCc1ccccc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704354175	VFEQXJWUUSBZGN-USTZCAOPSA-N	289.419	2.685	0	50	CFAA	
Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccccc1	455748	USMJYECIQHXETO-MDZDMXLPSA-N	297.383	2.916	0	50	CFAA	
CN=c1[nH]c(Nc2ccc3ncsc3c2)ncc1Cl	1875309092	QYYKWQMPBZDOPY-UHFFFAOYSA-N	291.767	2.947	0	50	CFAA	
Cc1nsnc1C(=O)N1CCCC[C@@H]1c1nccs1	1775983605	ORFZXQDFLSMZSC-SECBINFHSA-N	294.405	2.670	0	50	CFAA	
C[C@@H]1C=C[C@@H](C)[C@]2(CO)c3ccccc3CC[C@]12CO	5919759	AHQMSWCYEFWDGV-KJWYOANISA-N	272.388	2.684	0	50	CFAA	
Cc1nn([C@@H](C)CC(=O)Nc2ccccn2)c(C)c1C	11027266	CBGJRQYSHACYBB-JTQLQIEISA-N	272.352	2.793	0	50	CFAA	
Cc1cccc(C(=O)Nc2cnc3c(C)cccn3c2=O)c1	14291607	IIJVTOFWYDKQCL-UHFFFAOYSA-N	293.326	2.564	0	50	CFAA	
CCOC(=O)c1cn2cc(C(F)(F)F)ccc2n1	16698752	NPJTXOGHERSPFX-UHFFFAOYSA-N	258.199	2.530	0	50	CFAA	
COc1cccc(CN[C@H](C)[C@H](O)c2ccccc2)c1	19871901	MHEHZSWZFJUYMH-DYVFJYSZSA-N	271.360	2.907	0	50	CFAA	
COc1nc2ccccc2cc1-c1cnn2cccnc12	1875251097	WHQSZPCNSRAWCI-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
C[C@@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1	205966052	GTTDQWPYDZPOEE-IUODEOHRSA-N	283.327	2.878	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@@H](N)C2)cc1-c1ccccc1	237122024	SCPRWXYKPYFFMG-OAHLLOKOSA-N	296.370	2.535	0	50	CFAA	
O=C(Cc1cccnc1)NC1(c2nccs2)CCCC1	265213232	PKHRVQDJKWMDGI-UHFFFAOYSA-N	287.388	2.666	0	50	CFAA	
Cc1cccc(OC[C@H](O)COC(C)C)c1Cl	390835603	SBQJFGOOTMLHNR-LLVKDONJSA-N	258.745	2.813	0	50	CFAA	
O=C1NCc2c1cccc2-c1ccncc1C1CC1	904902227	NFSFPKSUXXMMQI-UHFFFAOYSA-N	250.301	2.869	0	50	CFAA	
COc1ccc(CN(C)c2cc(C)cc(C)c2)nn1	225770010	SABHGJUOYQOTET-UHFFFAOYSA-N	257.337	2.738	0	50	CFAA	
CCn1cc(CN[C@H](C)Cc2ccc(C)cc2)cn1	67981730	AOULXUPYRUFCSM-CQSZACIVSA-N	257.381	2.932	0	50	CFAA	
Cc1cccc2c1C(=O)NCCN2C(=O)[C@@]12CCCC[C@@H]1C2	2325760752	IMLBYEPQYODSCV-FZKQIMNGSA-N	298.386	2.652	0	50	CFAA	
C[C@H]1CCc2ncc(C(=O)N(C)CC3CCCC3)n2C1	2325798440	GWYYFMXIGRIWME-LBPRGKRZSA-N	275.396	2.728	0	50	CFAA	
C[C@H]1OC2(C)CC1(NC(=O)NCC[C@@H]1C[C@H]3CC[C@H]1C3)C2	2325842589	BPBMDNWODCJYSR-GGODGFRDSA-N	292.423	2.822	0	50	CFAA	
Cc1cc(C)cc(NC(=O)c2cccc(-n3cnnn3)c2)c1	418356	UHTPBCFEMWNNNR-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O	3902451	IGSYRIQHXYIOHU-WBOSRHFRSA-N	286.371	2.788	0	50	CFAA	biogenic
O=C1c2ccccc2[C@@H]2[C@H]3CCCC[C@]3(O)CCN12	4012345	UGKDUINDIBUDHM-FMKPAKJESA-N	257.333	2.509	0	50	CFAA	
CSc1ccc(S(=O)(=O)NCCC(C)C)cc1	4857571	FWSZJZZGBIUCMJ-UHFFFAOYSA-N	273.423	2.733	0	50	CFAA	
CC[C@H](Oc1ccc(Cl)cc1)C(=O)NC1CC1	6747171	DQKBKEXGCJZEBY-LBPRGKRZSA-N	253.729	2.776	0	50	CFAA	
CC(C)(CO)CNC(=O)CCSCc1ccc(F)cc1	55269597	IVIZFEJNRXFBOP-UHFFFAOYSA-N	299.411	2.584	0	50	CFAA	
CC[C@@H](C)NCCOCCOc1ccc(F)cc1	2822114	LGBCNCYVGZSQSZ-GFCCVEGCSA-N	255.333	2.609	0	50	CFAA	
COc1ccc(CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cn1	281351826	UFACFVJITDCZEX-ARFHVFGLSA-N	290.407	2.606	0	50	CFAA	
O=C1CCN(Cc2ccccc2)CC[C@@H]1Br	114069139	CDLXBQIIASVBAU-LBPRGKRZSA-N	282.181	2.615	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c1	22018070	LKOGBRXABVWQOD-JYJNAYRXSA-N	261.365	2.651	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]2(CCC(=O)C2)C1	306343831	LVAJIFUDNIHRCD-CQSZACIVSA-N	253.342	2.757	0	50	CFAA	
O=C(O)c1ccc(-c2nccn2-c2ccc(F)cn2)s1	67773098	JVNDOQRDMTXXKX-UHFFFAOYSA-N	289.291	2.833	0	50	CFAA	
O=C(c1ncc[nH]1)N1CCCC[C@H]1CCc1cccc(O)c1	67725125	OAMHNZJXRAXFOE-AWEZNQCLSA-N	299.374	2.743	0	50	CFAA	
Cc1cc2c(NC[C@H]3CCc4nccn4C3)ncnc2s1	328627320	MQFLWLYOFVJBRJ-LLVKDONJSA-N	299.403	2.871	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)NCc1ccccc1F	2762732	AZRMJNMTTCKHIL-UHFFFAOYSA-N	281.718	2.626	0	50	CFAA	
c1ccc(CNc2ccc(N3CCCC3)nn2)cc1	4941019	HFCHMTYRWVUTBK-UHFFFAOYSA-N	254.337	2.689	0	50	CFAA	
Cc1csc([C@H](C)N(C)Cc2cnc(N(C)C)nc2)n1	215904800	KSJZWUYTQMAZFK-NSHDSACASA-N	291.424	2.501	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)Nc2nccs2)n1	6730402	ONGSCLIVFUFQIT-UHFFFAOYSA-N	286.769	2.561	0	50	CFAA	
Cc1ccccc1CN(C)C(=O)Cc1cncs1	437635474	KBIDMBPPMRXLLS-UHFFFAOYSA-N	260.362	2.653	0	50	CFAA	
FC(F)COCCN1CCC(F)(c2ccccn2)CC1	253427234	DRUXFYSUOOVRLG-UHFFFAOYSA-N	288.313	2.624	0	50	CFAA	
CNc1nc(CNc2nc(C)nc3c2CCCC3)cs1	253426007	KVTVHQACDFBQIH-UHFFFAOYSA-N	289.408	2.774	0	50	CFAA	
Fc1ccc(NC2CCN(Cc3ccccn3)CC2)nc1	283428399	CBAJHDFPTMUHEP-UHFFFAOYSA-N	286.354	2.692	0	50	CFAA	
Cc1cc(C(=O)NCc2cccc(O)c2)cc(Cl)n1	127157608	OTAHMRDORNBFCN-UHFFFAOYSA-N	276.723	2.679	0	50	CFAA	
Cc1cc2cc(C(=O)N[C@@H]3CC34CCNCC4)oc2cc1C	368229361	SNHGFGZJKKROQS-MRXNPFEDSA-N	298.386	2.922	0	50	CFAA	
CCc1noc(CC)c1CNC1CCC2(CC1)OCCO2	156306353	GKLYEGGTMGRTDJ-UHFFFAOYSA-N	294.395	2.575	0	50	CFAA	
C[C@@H]1C[C@@H](N)CCN1C(=O)CCCc1ccc(F)c(F)c1	237469628	SQCBPAKVNTWMML-YPMHNXCESA-N	296.361	2.626	0	50	CFAA	
Cc1nc([C@@H](C)n2ccnc2-c2c[nH]cn2)cs1	71746785	ANKXJJBJNGAFFP-MRVPVSSYSA-N	259.338	2.647	0	50	CFAA	
COc1ccccc1[C@H]1CCCN1C(=O)c1ncc(C)[nH]1	215239642	GQAFZCYVNKSXBH-CYBMUJFWSA-N	285.347	2.704	0	50	CFAA	
O=C(CCc1cnc2ccccc2c1)N1CC2(CC2)C1	334873133	KQHVTJWYGZXTQS-UHFFFAOYSA-N	266.344	2.790	0	50	CFAA	
O=C(NCCc1ccco1)c1cncc2ccccc12	340120321	NWBIWPMENIRFPL-UHFFFAOYSA-N	266.300	2.800	0	50	CFAA	
O=C(O)CCN1CCc2cc(Cl)cc(Cl)c2C1	238164373	GGHSNMNRXYLUFN-UHFFFAOYSA-N	274.147	2.826	0	50	CFAA	
Cc1cc(O[C@H](C)C(=O)N(C)C)cc(C)c1Cl	72117660	LPGFOERGYSRMKV-SNVBAGLBSA-N	255.745	2.812	0	50	CFAA	
CCc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)o1	131445172	ZUBMPXPPWHPUKR-TZMCWYRMSA-N	279.380	2.941	0	50	CFAA	
CCCn1ncc(C(=O)N(C)[C@@H](C)c2cncs2)c1C	91655960	HKLSAFCKRGUCDS-NSHDSACASA-N	292.408	2.891	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccn1	180595453	CJTRNBLLFRLCGJ-UHFFFAOYSA-N	285.225	2.958	0	50	CFAA	
c1cc(-c2nc3c([nH]2)CCNC3)ccc1OCC1CC1	95373032	UWBQHXVTQSOGDH-UHFFFAOYSA-N	269.348	2.511	0	50	CFAA	
O=C(O)c1ccc([C@@H]2CCCN(C(=O)C3CCC3)C2)cc1	95391723	FWRHVHZOCASKPG-OAHLLOKOSA-N	287.359	2.891	0	50	CFAA	
CC(C)C[C@@H](NC(=O)[C@@H](C)c1ccccc1F)C(=O)O	236783631	KQZKWIVMXSGJLO-GXFFZTMASA-N	281.327	2.545	0	50	CFAA	
O=C(C[C@@H](c1ccccc1)c1ccccc1F)N1CC(O)C1	95529031	AARDEUFZKYCKHD-INIZCTEOSA-N	299.345	2.551	0	50	CFAA	
CC1CCN([C@@H](C)C(=O)NCc2cccc3[nH]ccc23)CC1	252505682	VSOGLGUFIHNVEX-AWEZNQCLSA-N	299.418	2.905	0	50	CFAA	
FC(F)(F)c1cnc(Br)c(Cl)n1	238578009	GZZSHYDZRJFEHS-UHFFFAOYSA-N	261.428	2.911	0	50	CFAA	
Cc1n[nH]nc1C(=O)N1CCCC[C@H]1c1cccc(F)c1	299802530	YTUYYGROMAJNOW-ZDUSSCGKSA-N	288.326	2.620	0	50	CFAA	
C=Cc1nc(Cn2cnc3cc(C)c(C)cc32)no1	585655840	AMZQKAXGPRLMDE-UHFFFAOYSA-N	254.293	2.727	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)C(=O)[C@@]1(C)CCCCO1	584902570	MPUBKMBKDNZVND-QGZVFWFLSA-N	299.374	2.547	0	50	CFAA	
CCCCc1ncc(CN2[C@H]3CC[C@@H]2C[C@H](OC)C3)[nH]1	584893803	AFTGEEVEJJAEJT-FICVDOATSA-N	277.412	2.894	0	50	CFAA	
CC(C)C[N@@]1C[C@H]1COc1ccc2ccn(C)c2c1	1875379914	ZLNUOPPITIGODA-KSSFIOAISA-N	258.365	2.897	0	50	CFAA	
c1ccc(OC[C@@H]2CCCN2c2cccc3nncn23)cc1	894038044	GMUYOEZATIKILQ-AWEZNQCLSA-N	294.358	2.777	0	50	CFAA	
N#Cc1ccc([C@@H](O)CN2CCc3ccccc3CC2)cc1	304227838	LYIAJAZUNHFYDZ-IBGZPJMESA-N	292.382	2.692	0	50	CFAA	
NC1(CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CCC1	170048692	ZAAVVJVWJCDTCA-CQSZACIVSA-N	276.355	2.761	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCc3ccccc3C2)c(C)[nH]1	170605370	JBVGKSBLYPVSHI-OAHLLOKOSA-N	268.360	2.919	0	50	CFAA	
Cc1cnc(C)c(NCc2ccccc2-n2ccnc2)n1	170604244	DGQWNTDCLMJIQL-UHFFFAOYSA-N	279.347	2.891	0	50	CFAA	
COc1cccc2sc(NC(=O)[C@@H]3CCCOC3)nc12	170788130	WWSIYQHFKZUOOD-SECBINFHSA-N	292.360	2.670	0	50	CFAA	
CC1(C)C[C@@]1(C(=O)O)C(=O)Nc1ccc(-c2ncc[nH]2)cc1	663113736	KDTJDMGFKJBOFU-INIZCTEOSA-N	299.330	2.516	0	50	CFAA	
Cc1ncc(Cl)c(NCCCc2ccccn2)n1	1704327221	AHYDJWJLOXMQIE-UHFFFAOYSA-N	262.744	2.878	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N[C@H](C)CC)c(C)c1C	11614054	GDGCEZUJINBHFI-SNVBAGLBSA-N	285.409	2.779	0	50	CFAA	
O=C(NC1CCCCC1)c1ccc(N2CCOCC2)cc1	14396244	ZIOBVTVNQLFDBH-UHFFFAOYSA-N	288.391	2.586	0	50	CFAA	
O=C(c1ccccn1)N1CCO[C@H](CCc2ccccc2)C1	14955196	JPULSXKHOKGFNE-MRXNPFEDSA-N	296.370	2.555	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@@H](NC3CCCCC3)C2=O)c1	19989357	QTCAILOIXWCGTM-OAHLLOKOSA-N	286.375	2.549	0	50	CFAA	
C[C@@](CO)(CNC(=O)CCC1CCC1)Cc1ccccc1	252500768	TVDTXMSJOVAYRA-SFHVURJKSA-N	289.419	2.924	0	50	CFAA	
Cn1cc2c(NCc3cccc(Cl)c3)ncnc2n1	162929339	MIQNJRILWFQVTR-UHFFFAOYSA-N	273.727	2.629	0	50	CFAA	
O=C(O)Cc1cccc(-c2nccc3ncccc23)c1	1242260496	TXBGYEKFFQZZKZ-UHFFFAOYSA-N	264.284	2.924	0	50	CFAA	
Cc1nc([C@H](C)NCc2cccc([Si](C)(C)C)c2)n[nH]1	1775985157	FJWRQIJDTSNFAT-NSHDSACASA-N	288.471	2.509	0	50	CFAA	
CC(C)C[C@H](CO)Nc1cncc(Br)c1	231139568	NSABMXXUFBMCEI-LLVKDONJSA-N	273.174	2.663	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CCC3(CC2)OCCO3)c(C)c1	6699113	BNMRCGGAIYWIDS-UHFFFAOYSA-N	289.375	2.591	0	50	CFAA	
CN(Cc1ccc(Cl)cn1)C[C@@H]1CCc2nccn2C1	328654115	XEYUSVKAQMZHSF-LBPRGKRZSA-N	290.798	2.626	0	50	CFAA	
CC(=O)Nc1cc(F)c(F)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C	2325784657	ACLXNXDYSKWYMV-SHRKTGAESA-N	282.290	2.764	0	50	CFAA	
O=c1c(Cl)c(Cl)cnn1Cc1ccccc1	126343	AJHBQZQCDCTOFD-UHFFFAOYSA-N	255.104	2.598	0	50	CFAA	in-vitro
CCN(CC)c1nc(Cl)nc(NC(C)(C)C)n1	208744	MCYMNSRSNBTXSR-UHFFFAOYSA-N	257.769	2.582	0	50	CFAA	
Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)oc1C	275124	CDOHCIHCVLOXNK-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
COc1ccc(NC(=O)Cc2cccs2)cc1OC	312257	KRFATCOYEWMPFY-UHFFFAOYSA-N	277.345	2.947	0	50	CFAA	
Cc1cccc(C)c1OCC(=O)Nc1cccnc1	361004	CNNNKEVASYKKDG-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
COc1ccc([C@H]2OC(=O)C(C)(C)C(=O)[C@H]2C)cc1OC	455756	GDQCLACIKOHDKV-ZANVPECISA-N	292.331	2.533	0	50	CFAA	biogenic
C[C@H](Oc1ccccc1F)C(=O)Nc1cccnc1	460811	QDVIXKYODOSLGT-JTQLQIEISA-N	260.268	2.627	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1CCOC(C)(C)C1	522094	PRKBWKNHNRLVDL-LLVKDONJSA-N	263.337	2.839	0	50	CFAA	
CCC(=O)Nc1nnc(Cc2ccccc2C)s1	618308	DEKXHSUKLJEOHT-UHFFFAOYSA-N	261.350	2.786	0	50	CFAA	
COc1ccccc1NC(=O)c1ccc2nsnc2c1	871601	HSZWJLVBACBMNC-UHFFFAOYSA-N	285.328	2.952	0	50	CFAA	
O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1	2008621	PRZQJMWBZWAUKW-UHFFFAOYSA-N	292.379	2.833	0	50	CFAA	
CCCCc1nnc2n1[C@@H](C)C(=O)N(Cc1ccccc1)C2	2356135076	OWJCEONDMQZIRS-ZDUSSCGKSA-N	298.390	2.724	0	50	CFAA	
Cc1cc(Cl)cc(C)c1OCCOCCN(C)C	3002031	KLCSJCGCGGVQNG-UHFFFAOYSA-N	271.788	2.914	0	50	CFAA	
COCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3	4016074	MEDXQOPMFHGNRT-UHFFFAOYSA-N	295.338	2.571	0	50	CFAA	
CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl	4259025	WBAVFTVKIGUYTL-UHFFFAOYSA-N	280.677	2.859	0	50	CFAA	
CCN1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1	6731066	GFZNHTPSEPZMOW-UHFFFAOYSA-N	275.396	2.979	0	50	CFAA	
Cc1cccc(NC(=O)CSc2nc3ncccc3[nH]2)c1	8558986	SQIDZPCXYBEYQS-UHFFFAOYSA-N	298.371	2.997	0	50	CFAA	
CNc1nc(C(=O)Nc2ccnn2[C@H](C)C(C)C)cs1	55037207	VHJIVLNPHDJHKG-SECBINFHSA-N	293.396	2.851	0	50	CFAA	
O=C(O)c1ccc2c(c1C(=O)O)[C@@H]1C=C[C@@H]3C=C[C@H]2[C@H]31	101138922	GJAIABJXCAUQMR-PUJIEXKFSA-N	268.268	2.636	0	50	CFAA	
COc1ccc(CN(C)Cc2ccco2)c(OC)c1OC	20535475	CDFGJNALXIAKSM-UHFFFAOYSA-N	291.347	2.937	0	50	CFAA	
Cc1nn(C)c(Cl)c1CN(C)CCN1CCCC[C@@H]1C	65375250	BEQHSTBHQXESEZ-LBPRGKRZSA-N	298.862	2.688	0	50	CFAA	
CCc1cc(N(C)Cc2cc(C3CC3)[nH]n2)n2nccc2n1	72169434	POYQCJBNHDHHPC-UHFFFAOYSA-N	296.378	2.529	0	50	CFAA	
CCN1CCC[C@H]1CNCc1ccc(SC)cc1	22935928	JNQOWQSPUFWFHF-AWEZNQCLSA-N	264.438	2.982	0	50	CFAA	
Cc1noc([C@@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1	229542460	AXNLKKBHXHPGCQ-VXNVDRBHSA-N	263.263	2.713	0	50	CFAA	
C[C@H]1C[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)n1	123709199	NFWGJILFXNGWNO-BQBZGAKWSA-N	259.231	2.630	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1C[C@@H]2CCCCC[C@@H]21	252538065	MPGQEQQDBHWMQZ-AAEUAGOBSA-N	260.337	2.957	0	50	CFAA	
CCCCS[C@H](C)C(=O)N[C@@H]1CN(C2CC2)C[C@H]1C	252666270	AYCSBRRAJSYVPB-YRGRVCCFSA-N	284.469	2.507	0	50	CFAA	
COC(=O)[C@H](Cc1ccccc1)NCc1ccccc1	37855328	GVTZTBHOYNXMKJ-INIZCTEOSA-N	269.344	2.561	0	50	CFAA	
CCn1nc(C)c(NC(=O)c2cccnc2Cl)c1C	1002640	DBCFMZWVHZKETF-UHFFFAOYSA-N	278.743	2.821	0	50	CFAA	
CC(C)(N)C(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1	71497985	ZKWJMUIPIPCMFQ-CQSZACIVSA-N	292.398	2.734	0	50	CFAA	
FC(F)(F)c1cccc(I)n1	36532666	OTYFTJSGVQORLS-UHFFFAOYSA-N	272.995	2.705	0	50	CFAA	
Cc1ncc(CNc2cccc(CN3CCCC3)c2)n1C	32587161	JYIXVIIWCUKEFJ-UHFFFAOYSA-N	284.407	2.936	0	50	CFAA	
O=C(Cc1cccc(F)c1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21	127169123	FVZCKRIEDMIMKB-BPQIPLTHSA-N	281.330	2.823	0	50	CFAA	
CC(=O)Nc1ccc([C@H](C)Nc2cnn(C)c2)cc1	157361905	UIAOFRBPHLPDQQ-JTQLQIEISA-N	258.325	2.552	0	50	CFAA	
O=C(NCCn1ccnc1)Nc1cccc2ccsc12	337335551	CKIGLBCLSMGRDT-UHFFFAOYSA-N	286.360	2.920	0	50	CFAA	
COC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2	71250854	YPRDEEKSHOAQTH-UHFFFAOYSA-N	277.320	2.724	0	50	CFAA	
Cc1cc(Oc2nccn(C)c2=O)ccc1Cl	334153306	NZGNBCPGPSYAAC-UHFFFAOYSA-N	250.685	2.534	0	50	CFAA	
O=C([C@H]1CC12CCSCC2)N1CCO[C@H](C2CCC2)C1	334794465	MICRMKHIAILUAU-KGLIPLIRSA-N	295.448	2.547	0	50	CFAA	
C[C@H]1CC[C@H](CCC(=O)Nc2nc3ccccc3[nH]2)O1	174926266	XNQPPYPECHBNHE-WDEREUQCSA-N	273.336	2.849	0	50	CFAA	
CCO[C@@H]1C[C@@H](NCCc2nccnc2C)C12CCCC2	340497371	ONTWNEQXCBQEMY-HZPDHXFCSA-N	289.423	2.655	0	50	CFAA	
CCCOc1ccc(NC(=O)C(C)(C)N)cc1Cl	40922893	CSWVAVURXMNQQF-UHFFFAOYSA-N	270.760	2.805	0	50	CFAA	
CC(C)c1ncc(CN2CCC[C@@H](CCC(=O)O)C2)cn1	97660369	JKTDDWHSFWUURG-ZDUSSCGKSA-N	291.395	2.677	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(Cc2cnc(C)nc2)C1	91426780	STLMIMBWGQHRDQ-QGZVFWFLSA-N	289.423	2.716	0	50	CFAA	
O=C(NCCc1cccc2ccccc12)[C@@H]1CCCCN1	237890487	VTXNNOSVBUKARN-KRWDZBQOSA-N	282.387	2.641	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H](c1ccccn1)C(F)(F)F	97447041	OTULZEFZMHXZPK-LLVKDONJSA-N	299.252	2.665	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(Cl)cc1	239174283	PRRIKTGPPBAHAR-GXYBRJDSSA-N	299.757	2.898	0	50	CFAA	
CC[C@H](O)Cn1nc(C2CCCC2)nc1-c1ocnc1C	96150177	GBIUOEHFJXHGHG-LBPRGKRZSA-N	290.367	2.670	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@@H]1CCCO1	245811027	QXNGAVBQPRSYOG-VDERGJSUSA-N	273.376	2.959	0	50	CFAA	
C[C@@H]1SCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)[C@@H]1C	245289691	DMIXKXFJJZKLNC-WRWGMCAJSA-N	253.411	2.775	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O	257356471	IGPOPFXCSGWCLM-YRDXOGEASA-N	288.387	2.580	0	50	CFAA	
O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CCCC1	258471973	KXWDDWQXYRAESG-UHFFFAOYSA-N	270.231	2.905	0	50	CFAA	
CC(C)Oc1ccc(-c2cnn([C@H](C)C(=O)O)c2)cc1	534590936	HODYPFCSEHJRSI-LLVKDONJSA-N	274.320	2.983	0	50	CFAA	
CN(C)CCNCc1ccc(Br)cc1Cl	157330362	JVILZFOLCDIEMT-UHFFFAOYSA-N	291.620	2.754	0	50	CFAA	
CN(C)[C@@H]1CCCN(Cc2cccc3cc[nH]c23)C1	271162554	QNCMDHHFODENMW-OAHLLOKOSA-N	257.381	2.694	0	50	CFAA	
Cc1cc(Cl)cc2c(=O)n(CC(C)(C)N(C)C)cnc12	584901181	HZQMZDPGGPQGEU-UHFFFAOYSA-N	293.798	2.699	0	50	CFAA	
Fc1cccc(-n2cc(CN[C@H]3CCSC3)cn2)c1	584893324	QQNWDQODIRNTAJ-ZDUSSCGKSA-N	277.368	2.607	0	50	CFAA	
COc1cccc2c(=O)n([C@@H]3C[C@@H]4CC[C@H]3C4)cnc12	584886360	DHVOYDPSASOJGA-NTZNESFSSA-N	270.332	2.766	0	50	CFAA	
CC(=O)c1cc(F)c(N2C[C@H]3CCOC[C@H]3C2)c(F)c1	1875295196	STLDMSQSFZIIPR-ZYHUDNBSSA-N	281.302	2.640	0	50	CFAA	
Cc1cc(CCC(=O)N(C)c2cnc3ccccc3n2)on1	1875276177	ZLWPFEWKZBBVNA-UHFFFAOYSA-N	296.330	2.522	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)C3CC(C)(C)C3)n[nH]c21	1875294095	MNCVQPXGKWEPIG-ZJUUUORDSA-N	291.395	2.693	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2cc(Cl)c(N)cc2F)C1	1875273706	HXEUCJFMVXIOLV-QMMMGPOBSA-N	270.735	2.933	0	50	CFAA	
Cc1nc(-c2ccccn2)cc(=NC[C@]2(C)CCCCO2)[nH]1	1875272070	GZJWSHWNLUUYBN-KRWDZBQOSA-N	298.390	2.640	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCC2)N1CCC[C@@H]2C[C@H]21	1875277419	LBHKQAXWVNHWSH-DGCLKSJQSA-N	258.321	2.638	0	50	CFAA	
c1ccc2sc(CN[C@H]3CCc4n[nH]cc4C3)nc2c1	1875284860	QWBOVVUHGYCXQL-NSHDSACASA-N	284.388	2.667	0	50	CFAA	
C=CC(=O)N[C@H]1CCc2ccc(OC(F)F)cc21	1875380729	XVUPRNYZHNXRAA-NSHDSACASA-N	253.248	2.578	0	50	CFAA	
Cn1ccnc1C(=O)N(Cc1ccncc1)C1CCCCC1	952987882	KEUYQOVVOJQZQQ-UHFFFAOYSA-N	298.390	2.790	0	50	CFAA	
Cc1[nH]nc(CNCC2(N(C)C)CCCCC2)c1Cl	952971460	JZHIBASFBIOQIL-UHFFFAOYSA-N	284.835	2.726	0	50	CFAA	
Cc1nnc(-c2cccc(NC(=O)C(C)(C)C)c2)n1C	269462756	WPNJMPFWAOZKPB-UHFFFAOYSA-N	272.352	2.775	0	50	CFAA	
O=C(Cc1cc2ccccc2o1)NC1CC(c2ncc[nH]2)C1	1775988716	CICSFSDGVZJAJD-UHFFFAOYSA-N	295.342	2.761	0	50	CFAA	
C=CC(=O)Nc1ccoc1C(=O)c1ccc(C)cc1	1775997148	ATUXPYWHSSXYQV-UHFFFAOYSA-N	255.273	2.944	0	50	CFAA	
Cc1ccc2ncnc(NCc3nc(C)c(C)[nH]3)c2c1	1348311212	HCNYCFOFLVZSQM-UHFFFAOYSA-N	267.336	2.890	0	50	CFAA	
CC(C)N[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1	76696444	BYDWEDGWCYVSAH-GFCCVEGCSA-N	256.390	2.774	0	50	CFAA	in-vitro
Cc1cccc2ncnc(NCC3(CO)CCC3)c12	302126651	FUNODXIJTONGFV-UHFFFAOYSA-N	257.337	2.513	0	50	CFAA	
C=CC(=O)N[C@H]1CCCN(c2ccccc2Cl)C1	791369754	LHPMZBBRTBGYTM-NSHDSACASA-N	264.756	2.611	0	50	CFAA	
Cc1cnc(C)c(NCc2ccc3c(c2)nc(C)n3C)n1	1529158450	CSBRMXRJBCXNSU-UHFFFAOYSA-N	281.363	2.901	0	50	CFAA	
CCN1CC[C@@H](n2ccnc2-c2ccncc2Cl)C1	1857717086	WESBRLWXKFVZCK-LLVKDONJSA-N	276.771	2.865	0	50	CFAA	
CN1Cc2cc(-c3cc(C(F)(F)F)n[nH]3)ccc2C1=O	1875249056	BKTYWENAJSUPLY-UHFFFAOYSA-N	281.237	2.681	0	50	CFAA	
Cc1csc(N(C)C(=O)c2cc(C)n(C(C)(C)C)n2)n1	120425004	ZYWTZYVNEWZEFB-UHFFFAOYSA-N	292.408	2.988	0	50	CFAA	
CNC(=O)c1cc(N2CCC[C@@H]2c2ccc(C)o2)ccn1	1614998960	IRTXAALQLFYJPJ-CQSZACIVSA-N	285.347	2.684	0	50	CFAA	
CN(Cc1cnc2ccccc2c1)C[C@H]1CCC(=O)N(C)C1	1775982110	QIOCPLQESVJNCP-CQSZACIVSA-N	297.402	2.535	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1cnc3c(c1)CCCC3)C2	1772816167	GJZLLXNWYDCJQJ-RHSMWYFYSA-N	270.376	2.833	0	50	CFAA	
C[C@H]1C[C@H](C)CC[C@@H]1COC(=O)CN1CCCC1	13563190	TUWFNZHZUSMXEP-HZSPNIEDSA-N	253.386	2.698	0	50	CFAA	
CCc1ccccc1N1C[C@H](C(=O)N[C@H](C)CC)CC1=O	16577951	IKZZBMMGROEHJO-TZMCWYRMSA-N	288.391	2.517	0	50	CFAA	
Cc1cc(C)n(Cc2ccc(CN3CCCOCC3)cc2)n1	19146618	XURJYFBFJHQYPI-UHFFFAOYSA-N	299.418	2.771	0	50	CFAA	
Cc1ccc2c(-c3ncc(C)c(N)n3)cccc2n1	19745359	QMMHLAXBKIGQNL-UHFFFAOYSA-N	250.305	2.891	0	50	CFAA	
Nc1ccc(-c2ccc(N3CCOCC3)cc2)cc1	224827962	JAOYYEIRRGTVRI-UHFFFAOYSA-N	254.333	2.772	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1CCC[C@@H](C(N)=O)C1	2498234	HRYONARCMQWNRK-AAWPKVBNSA-N	264.413	2.876	0	50	CFAA	
NC(=O)c1cc2cccc(Br)c2s1	205916245	IGLCJXPNMYCPHO-UHFFFAOYSA-N	256.124	2.763	0	50	CFAA	
COc1ccc(F)c(F)c1-c1nccn1[C@@H]1CCOC1	1857680383	HZTHMBJQDKLOMS-SECBINFHSA-N	280.274	2.798	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1	102232068	AGVPHFAHXFARBL-JURCDPSOSA-N	285.343	2.765	0	50	CFAA	
CSCc1cccc(CNC(=O)[C@@H]2CCO[C@H]2C)c1	225468869	IBOGRWIWZSIHQV-SMDDNHRTSA-N	279.405	2.591	0	50	CFAA	
O=C(c1snc(O)c1Cl)N1C[C@@H](C2CC2)[C@@H]1C1CC1	334068689	FMFZLAXXWRAKCG-WPRPVWTQSA-N	298.795	2.763	0	50	CFAA	
CCc1ccc(C2=NNC(=O)[C@H]3CCCC[C@H]23)cc1	20095833	UCUBQIVFNNCLFZ-KBPBESRZSA-N	256.349	2.889	0	50	CFAA	
COc1ccc([C@H]2CCCN2C(=O)Cn2cccn2)cc1C	371712818	BAVTXSXALKJBRJ-OAHLLOKOSA-N	299.374	2.564	0	50	CFAA	
O=C(O)C1CCN(C(=O)[C@H]2CCCC(F)(F)CC2)CC1	1875288499	IFWIZJURZNFTOU-JTQLQIEISA-N	289.322	2.525	0	50	CFAA	
O[C@@H](c1ccccc1)c1ccc2c(c1)OCCCO2	296942	TXRSQUGNLLOHCS-INIZCTEOSA-N	256.301	2.930	0	50	CFAA	
Cc1nc(CN[C@H]2COc3ccccc3C2)cs1	20774081	QSLHFFITILCFGD-GFCCVEGCSA-N	260.362	2.545	0	50	CFAA	
O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccccc1	4858663	XEXFDJZLGQNQKL-UHFFFAOYSA-N	288.734	2.709	0	50	CFAA	
COCC(C)(C)C(=O)N(Cc1ccccc1)C1CC1	121334745	FYAMEGBPTZGZFK-UHFFFAOYSA-N	261.365	2.850	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H](C)NCc1cccc(O)c1	253422959	MDWVGBYEYFUCGO-JTQLQIEISA-N	259.353	2.593	0	50	CFAA	
N[C@@H]1CCCN(Cc2ccc(Cl)cc2F)CC1	97546681	YDEBFNBQEWBOOW-GFCCVEGCSA-N	256.752	2.792	0	50	CFAA	
CC(C)c1nnc(COc2cc(F)ccc2CO)s1	902781686	DWLBISGCPSYAPN-UHFFFAOYSA-N	282.340	2.872	0	50	CFAA	
COc1ccc(NC(=O)N(C)CC2(OC)CCC2)cc1	2325799692	QBIYVKURNNVWKE-UHFFFAOYSA-N	278.352	2.728	0	50	CFAA	
C[C@@H]1OCC[C@@H]1N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1	245316704	KFESMGRJJXQKMO-JVOAXRGISA-N	283.318	2.562	0	50	CFAA	
CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1	950	BEECRKDUIIQEBI-UHFFFAOYSA-N	270.288	2.657	0	50	CFAA	in-man
CCOc1ccc(NC(=O)C[C@@H](C)CC(=O)O)cc1	463875	MEVIOLVBUXGSQV-SNVBAGLBSA-N	265.309	2.525	0	50	CFAA	
CCOc1ccc(C(=O)NCc2ccco2)cc1OC	794165	GIGJMJXEOGBVQB-UHFFFAOYSA-N	275.304	2.617	0	50	CFAA	
CCCc1ccc(C(=O)NC2CCN(CC)CC2)cc1	1459137	RRKJVMJLGIYKRQ-UHFFFAOYSA-N	274.408	2.853	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	4833506	HTLOKPJDXKMQHC-GHMZBOCLSA-N	279.311	2.964	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)c2c(Cl)cnn2C)cc1	6698878	FBMBAFGARYTBKT-SECBINFHSA-N	293.754	2.573	0	50	CFAA	
Cc1ccc(NC(=O)C[C@H](C)n2nc(C)nc2C)cc1	7616311	CIVIDPGEERWEGZ-NSHDSACASA-N	272.352	2.793	0	50	CFAA	
Cc1ccc(CS(=O)(=O)N(C)c2ccccc2)cc1	10287411	LKKCIYXBYMIKNG-UHFFFAOYSA-N	275.373	2.961	0	50	CFAA	
CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	9234785	OQZUQIGVQGMEBG-WDEREUQCSA-N	294.782	2.608	0	50	CFAA	
Cc1ccoc1C(=O)N[C@H](Cn1ccnc1)c1ccccc1	67642866	LNHALLBCWHIUSZ-OAHLLOKOSA-N	295.342	2.956	0	50	CFAA	
CC[C@H](N[C@@H](C)[C@@H]1CN(C)CCO1)c1ccccc1F	252571967	YOQVJUKLNKCWKT-RCBQFDQVSA-N	280.387	2.586	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	29189	HJIXJBGIPKKBSG-UHFFFAOYSA-N	275.373	2.516	0	50	CFAA	biogenic
O=C1N[C@]2(CCCc3ccccc32)NN1c1ccccc1	3041857	MHHZJYPMFYYVLT-QGZVFWFLSA-N	279.343	2.910	0	50	CFAA	
Cc1ccc(OC[C@@H](O)[C@H](C)NC(C)C)c2c1CCC2	3872881	VFIDUCMKNJIJTO-XJKSGUPXSA-N	277.408	2.610	0	50	CFAA	biogenic,in-vitro
CCOC(=O)C(C)(C)c1csc([C@@H](C)OC)n1	123960118	PRBSFWJXHSOILS-MRVPVSSYSA-N	257.355	2.691	0	50	CFAA	
COC(=O)c1ccnc(NCc2c(F)cccc2OC)c1	32578274	ZTEBFBOABSPDCI-UHFFFAOYSA-N	290.294	2.628	0	50	CFAA	
COc1ccc(-c2noc(C3(O)CCCC3)n2)cc1OC	125395353	WSVPQJDSVFTOSL-UHFFFAOYSA-N	290.319	2.515	0	50	CFAA	
CSc1nc(C(=O)NCc2nc(C)cs2)cs1	216227863	HEADFOJNHWZYCJ-UHFFFAOYSA-N	285.419	2.560	0	50	CFAA	
Cc1ccc(C2CCN(C(=O)c3cccnc3)CC2)cn1	336534586	KLLCSMCEGOVOCX-UHFFFAOYSA-N	281.359	2.805	0	50	CFAA	
Cc1noc(C)c1C(C)(C)NC(=O)c1ccn(C(C)C)n1	286529945	UWVYPJPDSBRJCR-UHFFFAOYSA-N	290.367	2.734	0	50	CFAA	
CC[C@H]1CN(C)CCCN1C(=O)c1cnc2ccccc2c1	614341094	GXDGSYIJPWCGMT-INIZCTEOSA-N	297.402	2.791	0	50	CFAA	
Cc1ccsc1CN(C)[C@H](C(=O)O)c1c(C)noc1C	95365344	BNUQYCJPFYLXNI-ZDUSSCGKSA-N	294.376	2.919	0	50	CFAA	
Cc1ccc(C)c(-c2ccc(CS(C)(=O)=O)cn2)c1	97698717	JQQDLNVPAWOSRY-UHFFFAOYSA-N	275.373	2.910	0	50	CFAA	
C=Cc1ccc(NC(=O)N2CCCC[C@H]2CC(N)=O)cc1	96137316	QKJIEOGWAVVERA-AWEZNQCLSA-N	287.363	2.591	0	50	CFAA	
CC(C)Oc1cccc(-c2cc(C(N)=O)ccn2)c1	96150047	OYACHNMPWBFAOG-UHFFFAOYSA-N	256.305	2.635	0	50	CFAA	
CCSc1ccc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)s1	91650600	HZQPHUXMQVDSDZ-MNOVXSKESA-N	296.461	2.669	0	50	CFAA	
CCCn1cc(-c2nc(-c3ccncc3)no2)c(C)n1	96164103	RIEIKBVDTLZDTJ-UHFFFAOYSA-N	269.308	2.714	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)N(C)Cc1cc(C2CC2)n[nH]1	97823351	BMSZJQNBBARPNX-LLVKDONJSA-N	273.384	2.820	0	50	CFAA	
CC(C)c1ccc(-c2nccc(N3CC[C@H](O)C3)n2)cc1	97813701	QFTJSKGJTJGPAC-HNNXBMFYSA-N	283.375	2.838	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H]1C[C@H](O)C1	244748479	OIGKZOXPHHODCM-KWBADKCTSA-N	285.746	2.758	0	50	CFAA	
CCN(CC)CC1(NC(=O)c2cccc(C)c2F)CC1	534637351	AYAUZPPUUJDFQU-UHFFFAOYSA-N	278.371	2.738	0	50	CFAA	
NC(=O)c1cc(Cl)c(OC(F)F)c(Cl)c1	263624787	UEXODBISZXSTKC-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
C[C@H](NC(=O)CCc1cc(Cl)cs1)[C@@H](C)C(=O)O	263420795	IUKVJSLBXZHCGO-SFYZADRCSA-N	289.784	2.560	0	50	CFAA	
CCCCCCNC(=O)N1CCC[C@H](c2ccncn2)C1	373864210	FBNMQSCWWWGIQM-AWEZNQCLSA-N	290.411	2.946	0	50	CFAA	
C[C@H](NC(=O)CN(C)C1CCCC1)C1=CCCCC1	827989717	ZHIJNPPCMLEVMH-ZDUSSCGKSA-N	264.413	2.866	0	50	CFAA	
CCN(Cc1ccc(Cl)cc1)C(=O)c1ncc[nH]1	1540802278	NBDHNIOVWTWTDB-UHFFFAOYSA-N	263.728	2.725	0	50	CFAA	
COC1(OC)CC2(CN(Cc3cc(C)no3)[C@H]2C(C)C)C1	877871604	STJWNJCWBPLSBK-AWEZNQCLSA-N	294.395	2.593	0	50	CFAA	
c1ccc(N2CC[C@H](Nc3nc4ccccc4[nH]3)C2)nc1	270562994	KGMJTUYAKWUMRU-LBPRGKRZSA-N	279.347	2.649	0	50	CFAA	
O=C1CC[C@H](c2cccc(NCc3nccn3C3CC3)c2)N1	894923591	USGOPFMDTBJIAN-OAHLLOKOSA-N	296.374	2.781	0	50	CFAA	
Cc1nn(C)c(C)c1[C@@H]1CCCN1C[C@H]1CCCCO1	247084234	HFNMMTITZWRULZ-CABCVRRESA-N	277.412	2.743	0	50	CFAA	
Cc1cnc(Cl)cc1I	38540686	ZWCNVOMJDJPZHE-UHFFFAOYSA-N	253.470	2.648	0	50	CFAA	in-vitro
C[C@@H]1OCCC[C@@H]1C(=O)Nc1ccncc1Br	276578289	BQLLJIQVQQPBRH-IUCAKERBSA-N	299.168	2.598	0	50	CFAA	
CC[C@H]1c2ccccc2CCN1Cc1nnnn1C(C)(C)C	170596767	NHSDPBDFSBHTCL-HNNXBMFYSA-N	299.422	2.938	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2cnc(C3CC3)nc2)cc1	222598275	PYBAJRYSYJGRBB-UHFFFAOYSA-N	296.330	2.565	0	50	CFAA	
CO[C@H](C)CS(=O)(=O)N(C)[C@H](c1ccccc1)C(C)C	170620334	LEUCQSFXCFFORY-HIFRSBDPSA-N	299.436	2.680	0	50	CFAA	
O=C([C@@H]1CCCN1)N(Cc1ccccc1Cl)CC1CC1	638446066	RMPXBUQYDMKVPY-HNNXBMFYSA-N	292.810	2.831	0	50	CFAA	
COc1ccc(F)cc1[C@@H](C)NC(=O)Cc1cc(C)no1	553337105	XXZVHCIWDYJOLC-SNVBAGLBSA-N	292.310	2.551	0	50	CFAA	
COc1nc(C)cc(N2CCC(c3ccc(C)nc3)CC2)n1	680625647	LJHNPAHFRVHEGL-UHFFFAOYSA-N	298.390	2.881	0	50	CFAA	
Cc1noc(C)c1CC(=O)N1CCC(c2ccncc2)CC1	192285269	ZBTREUVGARKNLE-UHFFFAOYSA-N	299.374	2.635	0	50	CFAA	
CCOC(=O)[C@]1(C(C)C)CCN(Cc2cscn2)C1	194862947	XSHCJCBWBJKNST-CQSZACIVSA-N	282.409	2.554	0	50	CFAA	
CC(C)c1cccc(NC(=S)N2CCO[C@H]3C[C@H]32)c1	793266506	AYMBBXAENJLPPX-KGLIPLIRSA-N	276.405	2.980	0	50	CFAA	
O=C(/C=C/c1ccccc1Cl)NC[C@H]1CCCO1	228357	ZHBAVLAWNFUXAQ-ABZNLYFFSA-N	265.740	2.648	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1	394722	PSDMTXMSQAGPPB-UHFFFAOYSA-N	250.294	2.967	0	50	CFAA	in-vitro
OC1([C@@H]2CCCN2Cc2cccc3cnccc23)CC1	1772815834	ZKGLOEICHXIZPE-INIZCTEOSA-N	268.360	2.724	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)ccc1F	13321509	UKZRINCYGSEICB-BXKDBHETSA-N	289.347	2.822	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1	13545146	DICVYJMHYKXDQH-UHFFFAOYSA-N	281.315	2.725	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O	169618796	HAUBNUHKOVPIJV-TUAOUCFPSA-N	273.332	2.621	0	50	CFAA	
CCC(C)(C)c1ccc(C(=O)N(C)c2nncn2C)cc1	252480152	BWWNDBIGQRMFBU-UHFFFAOYSA-N	286.379	2.779	0	50	CFAA	
CC(C)CNc1ncnc2c1cnn2-c1ccccc1	552643	XHFMPXUAGVKAMR-UHFFFAOYSA-N	267.336	2.883	0	50	CFAA	
CCc1cc2c3c(c1)c(=O)oc(=O)n3C(C)(C)C[C@@H]2C	226075625	ZRPYKCPVEJBEHZ-VIFPVBQESA-N	273.332	2.759	0	50	CFAA	
CCn1nc(C2CC2)cc1C(=O)N(C)c1ccnc(C)c1	904286122	HKZUJIDWAFTFPY-UHFFFAOYSA-N	284.363	2.760	0	50	CFAA	
Cc1occc1-c1noc([C@@H]2NCCOc3ccccc32)n1	904722527	WLXSXHSKHWSXRJ-CQSZACIVSA-N	297.314	2.709	0	50	CFAA	
CSCc1ccc(C(=O)N2CCCC[C@H]2[C@@H](C)N)cc1	237384930	YNLKYWIBURNIOR-DOMZBBRYSA-N	292.448	2.892	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@@H]2CCCc3occc32)s1	238030781	PTAQGNBPKCWLOT-SECBINFHSA-N	291.328	2.847	0	50	CFAA	
C[C@H](NC(=O)c1cccs1)C(=O)Nc1ccccc1	32869615	BUPJWDJDYZVVPJ-JTQLQIEISA-N	274.345	2.505	0	50	CFAA	
CO[C@H](C)c1cccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)c1	2100545556	WKJLVSWBOOPEEP-SECBINFHSA-N	284.319	2.852	0	50	CFAA	
Nc1nc2ccccc2[nH]c1=N[C@H]1CSc2ccccc21	2325826700	JWICPPPEEWIXSM-ZDUSSCGKSA-N	294.383	2.893	0	50	CFAA	
Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1	193681	HAYAWULVCBYAFP-UHFFFAOYSA-N	284.294	2.595	0	50	CFAA	
COC[C@H](C)NCc1ccc(OC)c(Br)c1	275029	XOIGPIHILBZHIL-VIFPVBQESA-N	288.185	2.582	0	50	CFAA	
COc1cc(Cl)ccc1NC(=O)Nc1ncccn1	398407	XHLUGDCJFMLNFT-UHFFFAOYSA-N	278.699	2.783	0	50	CFAA	
CC(=O)O[C@H](COc1ccccc1)CN1CCCCCC1	499668	QDFQNFGNMOYFTF-KRWDZBQOSA-N	291.391	2.873	0	50	CFAA	
Cc1ccccc1CSc1nnc(-c2ccccn2)n1N	532494	IGKRFCFNSXWYKI-UHFFFAOYSA-N	297.387	2.655	0	50	CFAA	
CC(C)c1ccc(NC(=S)N2CCOCC2)cc1	613687	WJHXAZXUOUXPMJ-UHFFFAOYSA-N	264.394	2.839	0	50	CFAA	
CN(C)CCN1C[C@H]2CCc3[nH]c4ccccc4c3[C@H]2C1	759307	XRNHNPCQILWJPN-HIFRSBDPSA-N	283.419	2.691	0	50	CFAA	
CCOP(=O)(NCCc1ccccc1)OCC	1662391	IPWJEGXXRLKMND-UHFFFAOYSA-N	257.270	3.000	0	50	CFAA	
CNC(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1	2224419	ACUCDMSVIIIKTL-UHFFFAOYSA-N	297.289	2.902	0	50	CFAA	
O=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1	2832022	WFDSANQQYSPKDY-UHFFFAOYSA-N	267.328	2.826	0	50	CFAA	
OCCNC(=S)Nc1ccc(Nc2ccccc2)cc1	2841681	CZRUNLFTDSPKRA-UHFFFAOYSA-N	287.388	2.709	0	50	CFAA	
c1ccc(Cc2ncoc2-c2ccn3ncnc3c2)cc1	2356159590	IMFFNUBAPRPAAC-UHFFFAOYSA-N	276.299	2.975	0	50	CFAA	
COc1ccc(CN(C(=O)CCC(=O)O)C(C)(C)C)cc1	3154452	YYFUMZGIRNNJDP-UHFFFAOYSA-N	293.363	2.687	0	50	CFAA	
COC(=O)CCC(=O)c1ccc(Br)s1	3681458	RXVYFYJJELJZDN-UHFFFAOYSA-N	277.139	2.647	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/NCCc1cccc(F)c1	3877153	IQJAJLSCTZTAMM-PTNGSMBKSA-N	282.318	2.951	0	50	CFAA	
Cc1nc(C)c(Cl)c(N2CCN(C)CC2)c1Cl	6469560	MTUSQIOQVKLEAR-UHFFFAOYSA-N	274.195	2.757	0	50	CFAA	
Cc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](C)C4)cc1	6719845	WHTHDLMFMAPKRQ-LLVKDONJSA-N	292.342	2.865	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2CCCC[C@@H]2C)cc1	7636273	ABONSXHZHXQBBR-GJZGRUSLSA-N	263.381	2.609	0	50	CFAA	
C[C@H](c1ccc(C(C)(C)C)cc1)N1CCO[C@@H](C(=O)O)C1	226450452	FHIOYIBMTSZDHE-IUODEOHRSA-N	291.391	2.831	0	50	CFAA	
CCNc1nc(C)c(-c2nc(-c3ccccn3)no2)s1	20538073	ZOCNMCVRDUQUOV-UHFFFAOYSA-N	287.348	2.995	0	50	CFAA	
COc1cc(C)c(CN2CCN3CCC[C@@H]3[C@@H]2C)cc1C	22078350	NDYMOTGQDAHZLB-DOTOQJQBSA-N	288.435	2.981	0	50	CFAA	
CCCc1nnc2sc(-c3cc(C(C)C)n[nH]3)nn12	22504358	ARPKHMGXQDJGTM-UHFFFAOYSA-N	276.369	2.652	0	50	CFAA	
Cc1ccccc1OCCNC(=O)c1cccs1	20419035	RNYYJGCCSGPUQO-UHFFFAOYSA-N	261.346	2.865	0	50	CFAA	
COc1cc(NC(=O)c2coc(C)n2)c(OC)cc1Cl	22538455	OUJSGYFWTTYGBV-UHFFFAOYSA-N	296.710	2.906	0	50	CFAA	
Cc1cccnc1NC(=O)c1ccc(N(C)C)cc1	27650844	BYCPZMJKTGHNKC-UHFFFAOYSA-N	255.321	2.708	0	50	CFAA	
Cc1ncnc(N2CCC([C@H](O)CC(C)C)CC2)c1C	77287824	GELLGKKYQLPDNK-OAHLLOKOSA-N	277.412	2.717	0	50	CFAA	
O=C(CCCn1cncn1)NCc1cccc2ccccc12	77478988	GIAXMJMUSPQDOG-UHFFFAOYSA-N	294.358	2.528	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N2CCC[C@@H]2c2ncc[nH]2)c1	241588311	PBVZUPUWURHOEL-OAHLLOKOSA-N	283.375	2.933	0	50	CFAA	
CC(C)c1[nH]ccc1C(=O)N[C@@H](C)C1CCOCC1	286642851	BOIGWZDGRGLBCL-NSHDSACASA-N	264.369	2.683	0	50	CFAA	
O=C(NC[C@@H]1CCN(Cc2ccccc2)C1)C1CC=CC1	193798013	KNKKONAIGWZHEL-INIZCTEOSA-N	284.403	2.591	0	50	CFAA	
O=C(NCCn1ccc2cc(Cl)ccc21)C1CC1	289142018	WMDADNGHAOHOAU-UHFFFAOYSA-N	262.740	2.821	0	50	CFAA	
Cc1noc(-c2ccccc2C(=O)OCC2CC2)n1	131758354	QJRCFMLKZQWLKW-UHFFFAOYSA-N	258.277	2.612	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)Nc1cccc(F)c1F	49414703	GTQDNQJLIIXHIS-VIFPVBQESA-N	270.279	2.513	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C	41096670	MUANRXDKNPYQKY-LBPRGKRZSA-N	283.393	2.567	0	50	CFAA	
Cn1cnc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1	179329239	UOXBVTFNOIXBNJ-UHFFFAOYSA-N	292.342	2.658	0	50	CFAA	
CC1(C)CN(c2cc(O)ncn2)C[C@@H]1c1ccccc1	426494321	FYNMDYMXIRPTDX-CYBMUJFWSA-N	269.348	2.812	0	50	CFAA	
Cc1nc([C@@H](C)n2cc(Cl)cn2)n(C(C)(C)C)n1	96139911	FBKSXTLEJVMRKE-MRVPVSSYSA-N	267.764	2.801	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC[C@H]2c2ncc[nH]2)no1	162330528	VCLDCCPWWXCAIG-LBPRGKRZSA-N	288.351	2.889	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2CC[C@](C)(O)[C@H](C)C2)c1F	91644518	ANCHCZLAOTUNFM-BMIGLBTASA-N	283.318	2.506	0	50	CFAA	
c1nc2ccc(-c3nc([C@H]4CCOC4)no3)cc2s1	96138805	HBBRHGSTCMZSJQ-VIFPVBQESA-N	273.317	2.850	0	50	CFAA	
COc1cccnc1-c1ccc(-n2cccn2)cc1	96152941	YBKDRVMJXAPOFG-UHFFFAOYSA-N	251.289	2.943	0	50	CFAA	
C[C@]1(CNCc2cccc(C(=O)O)c2)CCCS1	235728364	ZPSKNCXOIPPOAE-CQSZACIVSA-N	265.378	2.760	0	50	CFAA	
O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1	238833291	AMJWCNHBADVIAA-UHFFFAOYSA-N	280.711	2.782	0	50	CFAA	
Cc1ccc(F)cc1CN1CC[C@](O)(C(F)(F)F)C1	180192695	CGMMCIMMPRFOJT-GFCCVEGCSA-N	277.261	2.633	0	50	CFAA	
C/C=C/CC(=O)N1CCC[C@H](c2nccn2CC)C1	95528403	RHEHEEFQBPAMGM-LQPUYASZSA-N	261.369	2.575	0	50	CFAA	
O=C(c1csc2ccccc12)N1CCC[C@@H](O)CC1	294227546	APSCIMHNUOXATO-LLVKDONJSA-N	275.373	2.888	0	50	CFAA	
Cc1noc(Cc2c(C)nn(-c3ccccc3)c2C)n1	95373932	JDHXFTGHUWQSFX-UHFFFAOYSA-N	268.320	2.771	0	50	CFAA	
FC(Br)(Br)Br	95719250	IHZAEIHJPNTART-UHFFFAOYSA-N	270.721	2.752	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NC1(C(=O)O)CCCC1	95521770	LGSRVGYLAQKTPU-ZDUSSCGKSA-N	287.359	2.620	0	50	CFAA	
CCN(Cc1noc(C)n1)Cc1cc(C(C)C)no1	244872933	WHFSKWSURIUBGP-UHFFFAOYSA-N	264.329	2.512	0	50	CFAA	
CC1(C)CCCC[C@H]1NC(=O)c1ccc2nc[nH]c2n1	541724161	WNVPALRRTUFDIV-GFCCVEGCSA-N	272.352	2.657	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OC	601013410	VXGLXAICCVIFCH-GHMZBOCLSA-N	271.357	2.585	0	50	CFAA	
Cc1nc(C)c(C(=O)NCc2ccc3c(c2)CCCO3)o1	534640940	OXDVMIGHXWCJTM-UHFFFAOYSA-N	286.331	2.546	0	50	CFAA	
Cc1cccc(C2(NC(=O)c3cnc(C)nc3)CC2)c1	534675427	MIBWJOLVDHXDOC-UHFFFAOYSA-N	267.332	2.513	0	50	CFAA	
COC(=O)/C=C/CCNC(=O)c1cc(C)n(C(C)C)c1C	1875311654	IVMUUCREYQHTIA-SOFGYWHQSA-N	292.379	2.535	0	50	CFAA	
CC[C@@H](C)C(=O)Nc1ccccc1NC(=O)CCOC	952969901	GOPLLUOYXNSRSU-LLVKDONJSA-N	278.352	2.646	0	50	CFAA	
Cc1ccccc1[C@H](C)C(=O)NC1CC(Cn2cccn2)C1	1775996749	GYOXHDWAEOLNTN-FHERZECASA-N	297.402	2.890	0	50	CFAA	
O=C(O)c1coc(/C=C/c2nc(O)c3c(n2)CCCC3)c1	1776000053	PGRUGOQDKUZQFS-AATRIKPKSA-N	286.287	2.523	0	50	CFAA	
C[C@H](C1CC1)n1cc(NC(=O)c2cc(C3CC3)on2)cn1	186345975	VBQWYQSIWRJHLU-SECBINFHSA-N	286.335	2.972	0	50	CFAA	
Cc1cc(O)nc(CNC(=O)[C@H]2C[C@H](C)CC(C)(C)C2)n1	585130195	KHUKEMHLCONNSI-JQWIXIFHSA-N	291.395	2.569	0	50	CFAA	
C[C@H](NC(=O)CCc1ccncc1)c1ccccc1N(C)C	585130005	FAAJKOMNUDFAEN-AWEZNQCLSA-N	297.402	2.958	0	50	CFAA	
COc1cc(CNCc2ccc(Cl)s2)on1	585117120	RMIHYAKRRHNWTG-UHFFFAOYSA-N	258.730	2.688	0	50	CFAA	
c1nnsc1CN1CCC[C@H](C2CCC2)CC1	640106076	DTPPJUCAUJVUOV-LBPRGKRZSA-N	251.399	2.940	0	50	CFAA	
COC[C@H](C)S[C@@H]1CCc2ccccc2NC1=O	190961275	RCNCBUQKTJPVAP-GXFFZTMASA-N	265.378	2.708	0	50	CFAA	
Cc1ccc(CN(CCCO)CC[C@H]2CCOC2)cc1	1506408294	WXFVQJZHPDWKTD-KRWDZBQOSA-N	277.408	2.606	0	50	CFAA	
COC(=O)c1cc(Br)nc2ccccc12	34581176	HAUMUZZMUBBGQC-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	in-vitro
CC[C@@]12C[C@@H]1CN(C(=O)c1cnn(Cc3ccccc3)c1)C2	1772814705	OUGDCGYLFRBISO-AEFFLSMTSA-N	295.386	2.804	0	50	CFAA	
CC[C@H](C)Sc1nnc(NC(=O)[C@H]2CCCO2)s1	16527189	WJJBCTYJWGTSFL-JGVFFNPUSA-N	287.410	2.546	0	50	CFAA	
C[C@H](c1nc(Cc2cccs2)no1)n1cccn1	19740785	KHOVSNZOLLXYTI-SECBINFHSA-N	260.322	2.528	0	50	CFAA	
Cc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1	169765202	DRQRWWWGCIAEBQ-UHFFFAOYSA-N	266.304	2.966	0	50	CFAA	
Cc1cc2c(cc1-c1nccn1-c1cn(C)nc1C)OCO2	1857683550	JAXRDKXYAJJOQO-UHFFFAOYSA-N	296.330	2.618	0	50	CFAA	
O=C(N[C@@H](C(=O)O)C1CCCCC1)OCc1ccccc1	2556688	CUSYTUPJAYLNFQ-CQSZACIVSA-N	291.347	2.946	0	50	CFAA	in-vitro
CCc1cc2c(N[C@@H](C(=O)O)C(C)C)ncnc2s1	472851	ZAROJAQKUIDXDM-SNVBAGLBSA-N	279.365	2.775	0	50	CFAA	
C[C@@H]1C[C@H](c2ccc(F)cc2)CN1CCCC(=O)O	132556757	CJXXMWDQHGXVHG-YPMHNXCESA-N	265.328	2.868	0	50	CFAA	
CSc1ccc([C@@H](C)NC(=O)N2CC[C@@](C)(O)C2)cc1	252504564	VKSYUNAHBADSHZ-IAQYHMDHSA-N	294.420	2.636	0	50	CFAA	
CC(C)(C)c1ccnc(N2CCO[C@H](c3ccco3)C2)n1	814858986	KVHHIAUKOZQSOJ-ZDUSSCGKSA-N	287.363	2.945	0	50	CFAA	
Cc1ccccc1CCC(=O)N1CCCC[C@H]1CCN	111363766	QQXANMOYPPEGQQ-INIZCTEOSA-N	274.408	2.658	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NC[C@@H](O)c1cccc(C)c1	1336711376	WTNNJYIHZBKVJW-BZUAXINKSA-N	263.381	2.576	0	50	CFAA	
COc1ccc2c3c(n(C(C)=O)c2c1)C(C)=NCC3	46939	ZMCDLPUKKCWLIH-UHFFFAOYSA-N	256.305	2.675	0	50	CFAA	
CCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2ccccc21	134951	OELBWGPKJUXMFZ-SFHVURJKSA-N	295.338	2.514	0	50	CFAA	
CC(=O)NC(=S)Nc1cccc2c(C)cc(C)nc12	314245	NDWLBAJLZRFQDS-UHFFFAOYSA-N	273.361	2.685	0	50	CFAA	
CCc1ccccc1NC(=O)N1C[C@H](C)O[C@H](C)C1	397007	VWZNIBRGCZUCMO-TXEJJXNPSA-N	262.353	2.890	0	50	CFAA	
C[C@H]1CCCCN1C(=O)COc1ccc(F)cc1	459969	PHXILDKFLAXNJL-NSHDSACASA-N	251.301	2.606	0	50	CFAA	
CCCC[C@@H](Sc1nc(C)cc(C)n1)C(=O)O	2360241	OCUCMKVHMGZUEP-SNVBAGLBSA-N	254.355	2.829	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	9236293	NHXWMSUOJMGXIK-GHMZBOCLSA-N	294.782	2.608	0	50	CFAA	
CCOCCOc1ccc(C(=O)NCc2ccco2)cc1	9819015	CGZVWYBFEXWQII-UHFFFAOYSA-N	289.331	2.625	0	50	CFAA	
COCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1	57525381	DOLOIFBEGGQRBV-MRXNPFEDSA-N	282.343	2.900	0	50	CFAA	
CC(C)n1cc(CN(C)Cc2n[nH]c3ccccc23)cn1	20859938	XHBNJYDEAUGEQV-UHFFFAOYSA-N	283.379	2.972	0	50	CFAA	
CC1(C)C[C@H](c2nc(-c3cccc(CO)c3)no2)CCO1	20917356	YHVLMORKYRXIGK-CYBMUJFWSA-N	288.347	2.902	0	50	CFAA	
CCc1oc(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)cc1C	122764698	ZAOBLECFHFBBFD-IUODEOHRSA-N	279.380	2.941	0	50	CFAA	
Cc1ccnc(SCC(=O)N[C@@H](C)c2ccccc2)n1	3229391	UKIJLZYMQDRPIB-LBPRGKRZSA-N	287.388	2.755	0	50	CFAA	
C[C@]12C[C@@H]1CCC[C@@H]2NCc1ccc(Cn2cncn2)cc1	282282989	RTBIRENGDVWZPO-BZSNNMDCSA-N	296.418	2.995	0	50	CFAA	
Cc1cc(OCc2cccc(C(=O)N(C)C)c2)cc(C)n1	128142092	MZONLTSQLYPTQG-UHFFFAOYSA-N	284.359	2.979	0	50	CFAA	
Cn1ccc2c(-c3ccc(S(C)(=O)=O)cc3)ccnc21	72425197	SICVOUUBJZSYIB-UHFFFAOYSA-N	286.356	2.644	0	50	CFAA	
Cc1cc(C[C@@H](C)n2ccnc2-c2ccccn2)[nH]n1	72438947	VLYSJTULVWIPAU-GFCCVEGCSA-N	267.336	2.780	0	50	CFAA	
Cc1n[nH]cc1C1CCN(C[C@H]2CCC=CO2)CC1	375268754	VEPGTIVWNAERHA-CQSZACIVSA-N	261.369	2.590	0	50	CFAA	
Cc1nc([C@H]2CCCN2CC(C)(C)N2CCCCC2)n[nH]1	215847700	SQUHOTTZFXOQBY-CQSZACIVSA-N	291.443	2.515	0	50	CFAA	
NC[C@@H]1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1	178574525	MTOKPAQRZUODEP-ITKZLYELSA-N	298.308	2.526	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C[C@@H](C(F)(F)F)C1	382699440	NGBSMBNZYWUQCC-HTQZYQBOSA-N	297.273	2.507	0	50	CFAA	
CCCc1nnc(N2C[C@H]3C4CCC(CC4)[C@H]3C2)o1	95353852	KKAACRMSRIQQLX-BPNZPQAUSA-N	261.369	2.895	0	50	CFAA	
COc1cc(F)ccc1-c1ccc(C(=O)N(C)C)cn1	97655310	ZTFYZEVBVVVJDU-UHFFFAOYSA-N	274.295	2.598	0	50	CFAA	
Cc1cc(-c2ncccc2C(=O)N(C)C)ccc1F	97505295	LZYHLYSCJQWSHN-UHFFFAOYSA-N	258.296	2.898	0	50	CFAA	
CC[C@H](Nc1nc2c(s1)c(C)nn2C)c1nc(C)no1	96149976	UJXXBAXWXYWWBQ-QMMMGPOBSA-N	292.368	2.593	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2[C@H]3C=CC[C@@H]2C=CC3)cc1	96028561	KJGDBZDLANAJKW-UONOGXRCSA-N	275.373	2.643	0	50	CFAA	
O=C(Nc1ccc(-n2cncn2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2	248502384	ZMBWXUASGFWMER-SLEUVZQESA-N	282.347	2.642	0	50	CFAA	
CCCNC(=O)[C@@H](C)N(C)Cc1[nH]c2ccccc2c1C	244633695	GHXFOBYJGPEOOG-CYBMUJFWSA-N	287.407	2.823	0	50	CFAA	
CCCn1cc(CNC(=O)c2csc(C(C)C)n2)cn1	244734419	NFCIBKIJJVANPV-UHFFFAOYSA-N	292.408	2.803	0	50	CFAA	
O=C(C1CCC1)N1CCCN(CCCc2ccco2)CC1	252506609	WBNYQCPOIBYALK-UHFFFAOYSA-N	290.407	2.547	0	50	CFAA	
Cc1cc(N(C)Cc2c(C)nn(C)c2C)cc(C)n1	825261458	FHWJUPWMLWRWJE-UHFFFAOYSA-N	258.369	2.685	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)Cc2cnsn2)cc1	585136428	FPCGDFREKFUTEA-UHFFFAOYSA-N	282.390	2.635	0	50	CFAA	
O=C(OCC(F)(F)C(F)F)c1ccc2nc[nH]c2c1	585136072	OXPZPCCHSBQSET-UHFFFAOYSA-N	276.189	2.620	0	50	CFAA	
CCCc1nc(N(C)Cc2cccc(CN(C)C)c2)no1	670454443	LMWRUKIEGXGOCR-UHFFFAOYSA-N	288.395	2.720	0	50	CFAA	
C[C@H](CNC(=O)NCc1cc(C(F)(F)F)on1)C1CC1	864095386	JBJHPYHSCRRGSW-SSDOTTSWSA-N	291.273	2.539	0	50	CFAA	
CCc1nsc(N[C@H]2CCc3ncsc3C2)n1	952992929	LLYLGBLJGJJPSY-ZETCQYMHSA-N	266.395	2.526	0	50	CFAA	
Cc1[nH]nc2c(C(=O)N(C)CC3CCC3)cccc12	1875270773	WDMWIGLZFKHECB-UHFFFAOYSA-N	257.337	2.743	0	50	CFAA	
Cc1cc(N(C)Cc2cccnc2)nc(C(F)(F)F)n1	1875275446	VQPINQPDPGLMFM-UHFFFAOYSA-N	282.269	2.835	0	50	CFAA	
C=CS(=O)(=O)CCC(=O)Nc1ccc2occ(C)c2c1	952881355	QZZVGYKINHBDIN-UHFFFAOYSA-N	293.344	2.628	0	50	CFAA	
CCC(=CC(=O)N1C[C@H](N)CC[C@@H]1C(F)(F)F)CC	886034062	GREKMFPQNYJTBK-GHMZBOCLSA-N	278.318	2.613	0	50	CFAA	
Cc1c[nH]cc(C)c1=NC(=O)c1ccnn1C1CCCC1	1337640047	NVGDSFITVUNPQZ-UHFFFAOYSA-N	284.363	2.684	0	50	CFAA	
CC[C@@](C)(NC(=O)c1cnn2c1CCC2)c1ccccc1	1433708038	HZHNYHDDNKWHAQ-QGZVFWFLSA-N	283.375	2.885	0	50	CFAA	
C[C@@H]1CCCN(S(=O)(=O)c2cnc3ccccc3c2)C1	408375363	OKRDCQYUIFYOLK-GFCCVEGCSA-N	290.388	2.655	0	50	CFAA	
CCS[C@H]1CC[C@]1(O)CNc1cc(C)nc(C2CC2)n1	170017361	AUWZFUCRPMGAJX-WFASDCNBSA-N	293.436	2.721	0	50	CFAA	
Cn1cnc2cc(-c3cnn([C@H]4CCCCO4)c3)ncc21	585099563	WYRHHNABMPYUFW-OAHLLOKOSA-N	283.335	2.531	0	50	CFAA	
Cc1occc1CNc1cn(C)nc1Br	585118378	MEWYGJJGMCTDSG-UHFFFAOYSA-N	270.130	2.696	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)nc1	189464840	ZLRXARCFIGZNBY-OCCSQVGLSA-N	291.395	2.963	0	50	CFAA	
COc1cccc(Cl)c1CNC(=O)c1cccnc1	191886623	DZDRPVFFBMMYPO-UHFFFAOYSA-N	276.723	2.674	0	50	CFAA	
CC1(C)CCN(CC(=O)NC[C@@H]2CCC[C@H]2C2CC2)C1	572302473	GRHKHCHSQNENJX-GJZGRUSLSA-N	278.440	2.661	0	50	CFAA	
CCOc1cc(N2CCC(OC3CCC3)CC2)nc(C)n1	664021465	JMARPHPMNRAQEW-UHFFFAOYSA-N	291.395	2.722	0	50	CFAA	
CC(=O)c1cnc(NCCCc2c(C)noc2C)nc1C	1704326114	XLVMHMROVRJNBC-UHFFFAOYSA-N	288.351	2.637	0	50	CFAA	
Cc1ccc(Br)c(Br)n1	8698091	BEAADMGNHFDPOM-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
CCO[C@H](C)c1nccn1Cc1ccc2nccnc2c1	1613645648	NTRUBWFXIQEHBL-GFCCVEGCSA-N	282.347	2.972	0	50	CFAA	
CC[C@@H]1CCN1C(=O)c1cc2ccccc2n1CCOC	1615060204	ZYYCCXGMRLOWQF-CQSZACIVSA-N	286.375	2.912	0	50	CFAA	
CCc1nocc1CNc1cc(C(F)(F)F)n(C)n1	1616034165	AOLSKDZDXGGSTC-UHFFFAOYSA-N	274.246	2.601	0	50	CFAA	
CC(=O)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccccc1	12379397	QHWZFPYFIMNRFJ-GVDBMIGSSA-N	273.376	2.901	0	50	CFAA	
c1ccc(COc2ccccc2CNc2ncn[nH]2)cc1	13943037	ODZZKPYFKWKQHU-UHFFFAOYSA-N	280.331	2.996	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@@H](CCc2ccccc2F)C1	14959159	MIFBBVGBZDIAQS-ZDUSSCGKSA-N	299.411	2.820	0	50	CFAA	
COc1ccccc1NC(=O)NC(=O)c1ccccc1	2617477	LBONNRVEROSTMN-UHFFFAOYSA-N	270.288	2.657	0	50	CFAA	
COc1cccc(CN2CCCC[C@]2(C)C(N)=O)c1Cl	585094332	KWVRNXSANDUDAR-OAHLLOKOSA-N	296.798	2.579	0	50	CFAA	
CCc1cnc(CNC(=O)C[C@@H]2CCCC[C@@H]2C)[nH]1	1645349361	BHZFOIJPVDMMDC-RYUDHWBXSA-N	263.385	2.805	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)c1conc1C(F)(F)F	816906981	CPXMLQGSWLGYMQ-QMMMGPOBSA-N	299.252	2.922	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1	302999	VJFLCAXNIJLXMM-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
COc1ccc(CN[C@H](c2nccn2C)C2CC2)cc1	127504279	SIZSDKIFETZTFR-HNNXBMFYSA-N	271.364	2.670	0	50	CFAA	
C[C@H]1CC[C@@H](C)N1C(=O)CC[C@@H](N)c1ccccc1	237605745	HMCVLPZEUMXQAR-VNHYZAJKSA-N	260.381	2.866	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2ccccc2C(=O)O)C1	42423211	MYNIYOTWEVKDCF-CQSZACIVSA-N	277.364	2.776	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(c2nc3ccccc3o2)C1	295997849	MLTXRNNYGAAAFC-NSHDSACASA-N	260.337	2.815	0	50	CFAA	
Cc1cc(C)n(-c2oc(-c3ccccc3)nc2C(=O)O)n1	2050025060	QSMAQUYBXWNHHJ-UHFFFAOYSA-N	283.287	2.842	0	50	CFAA	
CN(C(N)=O)c1cccc(NCc2ccnc3[nH]ccc23)c1	2325743950	AFOUAMPSKFPVQF-UHFFFAOYSA-N	295.346	2.690	0	50	CFAA	
C[C@@H]1[C@@H](NC(=O)c2ccc(-n3ccnn3)cc2)CCC[C@H]1C	245624707	PWTKCVLWQLIKIO-WWGRRREGSA-N	298.390	2.822	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H](C)O1	255637	HHRGNEDWCSCQKN-NXEZZACHSA-N	253.729	2.589	0	50	CFAA	
O=C(Cc1cccc2ccccc12)NC[C@@H]1CCCO1	362962	NLNQZNNOWHAXNU-HNNXBMFYSA-N	269.344	2.678	0	50	CFAA	
CCSc1ccccc1C(=O)N[C@@H](C)COC	367238	KMRKRWHWFCPRGK-JTQLQIEISA-N	253.367	2.563	0	50	CFAA	
COc1cc(Br)c(Br)cc1O	586897	MJYDZGGLIIMSRE-UHFFFAOYSA-N	281.931	2.926	0	50	CFAA	
O[C@H](COc1ccccc1F)Cn1cnc2ccccc21	608675	YAFRJMSJBZCDCZ-LBPRGKRZSA-N	286.306	2.615	0	50	CFAA	
COc1cccc(C(=O)Nc2cccc(OC(C)=O)c2)c1	1059489	BJNLJVKDHHKAMI-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC[C@@H]2CCCO2)c1	1459167	BEUDSKYAAAUSNQ-RYUDHWBXSA-N	297.782	2.711	0	50	CFAA	
CCN(CC)CCCNC(=O)c1ccc(Cl)cc1	2745130	LUAVKSCUFPXOFE-UHFFFAOYSA-N	268.788	2.802	0	50	CFAA	
COc1ccnc(N(C)[C@@H](C)Cc2ccccc2C)n1	225546645	XHZSFVRLPAMIDX-ZDUSSCGKSA-N	271.364	2.861	0	50	CFAA	
O=C(NC1CCCCCCC1)c1cccc(-n2cnnn2)c1	9484399	XBRLTLMTPNEJIM-UHFFFAOYSA-N	299.378	2.505	0	50	CFAA	
CCOCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1	27267086	BYCUVYPBMSNQNK-UHFFFAOYSA-N	278.352	2.646	0	50	CFAA	
COc1cccc(CNC(=O)Cc2sc(C)nc2C)c1	20255692	UKBHIUYCZLWJQF-UHFFFAOYSA-N	290.388	2.627	0	50	CFAA	
CCCN(Cc1ccccc1OC)Cc1ncnn1CC	55211309	SHYPPBLRQSBJKY-UHFFFAOYSA-N	288.395	2.719	0	50	CFAA	
COc1ccc(C[C@@H]2CN(Cc3ccncc3)CCO2)cc1	20601394	LQYXVDFRXGRSGT-GOSISDBHSA-N	298.386	2.534	0	50	CFAA	
COC[C@@H]1CCCN(C[C@@H](C)n2cnc3ccccc32)C1	20515104	QTJRTZZZOZKBGA-HUUCEWRRSA-N	287.407	2.956	0	50	CFAA	
CC(C)N(Cc1cc2ccccc2o1)C[C@H]1CCC(=O)N1	65425903	RWIIFUSYWAUMPZ-CQSZACIVSA-N	286.375	2.922	0	50	CFAA	
Cc1sc2ncnc(N(C)Cc3ncc[nH]3)c2c1C	65429055	LYFISOCAPALLPD-UHFFFAOYSA-N	273.365	2.668	0	50	CFAA	
O=C(NCc1ccccc1)c1cccc(NC(=O)C2CC2)c1	20115494	MQJVRUMLLQEEBU-UHFFFAOYSA-N	294.354	2.965	0	50	CFAA	
CCc1ccccc1NC(=O)CCN[C@H]1CCSC1	65432022	HDHCDXHOVBAKCD-ZDUSSCGKSA-N	278.421	2.673	0	50	CFAA	
CN(C)C(=O)c1ccc(Cl)cc1Br	120313291	BGFJXIRVPVEFIA-UHFFFAOYSA-N	262.534	2.804	0	50	CFAA	
C[C@@H]1C(=O)CC[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	252426443	BXRGGUXPWTWACZ-DHKKRMPUSA-N	250.338	2.579	0	50	CFAA	endogenous,in-man
Clc1ccccc1OC1CN(Cc2cccnc2)C1	72130798	XEXLEENZJZXSQQ-UHFFFAOYSA-N	274.751	2.998	0	50	CFAA	
O=C(c1nn[nH]c1-c1ccccc1)N1CCc2ccccc21	188978312	YYVZIDQBNVILAL-UHFFFAOYSA-N	290.326	2.675	0	50	CFAA	
Cc1ncc2c(c1C(N)=S)-c1ccccc1CC2	72447005	GDIPFIUQLFKREG-UHFFFAOYSA-N	254.358	2.790	0	50	CFAA	
CNc1nc(-c2ccnc3[nH]ccc23)nc2c1CCC2	72479479	WSIKSHFVXSIFGV-UHFFFAOYSA-N	265.320	2.550	0	50	CFAA	
COC(=O)c1ccnc(NCc2ccc(F)cc2OC)c1	32581943	YESZDMHZISOLAR-UHFFFAOYSA-N	290.294	2.628	0	50	CFAA	
C[C@H]1CN(C(=O)c2cccc(CO)c2)Cc2ccccc2O1	334799704	NHXUINMTDYLIAG-ZDUSSCGKSA-N	297.354	2.602	0	50	CFAA	
Cn1ccc2ccc(C(=O)NCCc3ccncc3)cc21	79473521	RGKOKKPRKHMOKZ-UHFFFAOYSA-N	279.343	2.546	0	50	CFAA	
Cc1cc(C(=O)NCCCOC2CCCC2)cc(C)n1	215405259	STCDWFPMJLEPQT-UHFFFAOYSA-N	276.380	2.778	0	50	CFAA	
Cc1nc2ncc(-c3cnc4c(C)cccc4c3)cn2n1	426419947	BOWSRZNQVMLGSP-UHFFFAOYSA-N	275.315	2.956	0	50	CFAA	
Cn1cc(-c2ccnc(N3CCCCCCC3)n2)cn1	82039503	AFORPJGWRZUSGE-UHFFFAOYSA-N	271.368	2.648	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@H](CN)C1)c1cccc(Cl)c1	178554373	SFMNKXXIJXRKDL-YTRUQHMWSA-N	278.783	2.551	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](CN)C1)c1ccccc1Cl	178580714	JSPUJQPVLILTPM-OBIHZWKSSA-N	278.783	2.551	0	50	CFAA	
CC(C)c1nnc([C@H](C)NC(=O)c2cccn2C2CC2)o1	426477363	JHYJAZRLXCJSQD-JTQLQIEISA-N	288.351	2.820	0	50	CFAA	
O=C(NC[C@H]1CCCC(F)(F)C1)c1cc(F)c[nH]1	294796962	VQLLZIQRHJQJKY-QMMMGPOBSA-N	260.259	2.709	0	50	CFAA	
CC1(C)C[C@@H](C(=O)NCCc2cccc(F)c2)CCO1	97696227	PEVFFDKDMGHGQO-ZDUSSCGKSA-N	279.355	2.690	0	50	CFAA	
COc1ccc(O)c(-c2cc(C)c3nc(C)nn3c2)c1	426533904	XHYCHOHQYVUTBL-UHFFFAOYSA-N	269.304	2.727	0	50	CFAA	
CC(C)c1ccnc(NC[C@@H](c2ccco2)N(C)C)n1	95376287	PVGAVYGMFVZBPH-ZDUSSCGKSA-N	274.368	2.908	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@@H](Cc2ccc(CO)cc2)C1	92037030	AGNPRUJLBKEWMQ-INIZCTEOSA-N	273.376	2.536	0	50	CFAA	
Cc1nnc(N[C@@H](Cc2ccccc2)[C@H]2C[C@H](O)C2)s1	243957161	CGZJWZXVWRVCOG-IHRRRGAJSA-N	289.404	2.641	0	50	CFAA	
Cc1ccccc1Cn1c[n+](Cc2ccccc2C)cn1	252507935	WXSNANQYDCJCDM-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
C[C@@H](NC(=O)c1ccc2c(c1)CCC2)c1nc(C2CC2)no1	534632997	OCHLLWYPNYNDDS-SNVBAGLBSA-N	297.358	2.927	0	50	CFAA	
CCc1nc(=NC(=O)c2oc3cc(C)ccc3c2C)o[nH]1	1940195715	HMMSHRKANRCBGY-UHFFFAOYSA-N	285.303	2.669	0	50	CFAA	
CC[C@@H](NC1CSCCSC1)c1ccncc1	584895083	MEBJWYYYWXJZML-CYBMUJFWSA-N	268.451	2.971	0	50	CFAA	
CC[C@@H](C)NC(=O)NCc1cc2cc(OC)ccc2[nH]1	822635482	WPZPZAXVPUAKHJ-SNVBAGLBSA-N	275.352	2.774	0	50	CFAA	
C=CC(=O)N(C)[C@H]1C[C@H](Oc2ccccc2)C1(C)C	863971106	FLTPLTWVYBIAGA-KBPBESRZSA-N	259.349	2.877	0	50	CFAA	
CCc1ccc(CNC(=O)CCN2CCCCCC2)nc1	1875322401	RHDAPUJGTXJYCX-UHFFFAOYSA-N	289.423	2.526	0	50	CFAA	
C[C@]1(NC(=O)c2n[nH]c3c2CCCC3)C[C@@H]1c1ccccc1	1875316793	GWNUGHLQRMVTBC-KDOFPFPSSA-N	295.386	2.965	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)CCC(F)(F)F	88832663	HSKQOEQYZBIDEF-VIFPVBQESA-N	281.274	2.575	0	50	CFAA	
CCc1oc(C(=O)N(C[C@H]2CCCN2)C2CC2)cc1C	186493818	WDETWARHLZRTBF-GFCCVEGCSA-N	276.380	2.507	0	50	CFAA	
CN(Cc1ccc(F)cc1Br)C(=O)C1CC1	170611593	JPJCKFYABDWDLL-UHFFFAOYSA-N	286.144	2.957	0	50	CFAA	
Cc1c(NC(=O)[C@@H]2C[C@@H]2C(=O)O)cccc1C(F)(F)F	191563423	YEDRFKIAORTCKS-SFYZADRCSA-N	287.237	2.673	0	50	CFAA	
CC(C)c1noc([C@@H](C)Nc2ncc(Cl)cn2)n1	1506400043	GZXVBMDNFCNVQI-SSDOTTSWSA-N	267.720	2.810	0	50	CFAA	
CC(C)c1cc(C(=O)Nc2ncc(F)cc2F)no1	1875250783	HBWNAYLFTQKCPJ-UHFFFAOYSA-N	267.235	2.724	0	50	CFAA	
OCCN(Cc1ccccc1)Cc1ccc(F)cc1F	761370	LKHUQNPNUZWXLB-UHFFFAOYSA-N	277.314	2.959	0	50	CFAA	
CCOP(=O)(OCC)[C@@H](c1ccco1)N(C)C=O	5046817	UMBBXOMPFKQTMU-NSHDSACASA-N	275.241	2.633	0	50	CFAA	
OCCCNc1nc2ccccc2n1Cc1ccccc1	12523782	CZWLAASLPSOLIA-UHFFFAOYSA-N	281.359	2.879	0	50	CFAA	
O=C(C1=CCCC1)N1CC[C@]2(CCCN(CC3CC3)C2)C1	12597310	UMJISUVBADSPCL-SFHVURJKSA-N	288.435	2.821	0	50	CFAA	
CCn1cncc1-c1nccn1-c1c(C)nn(CC)c1C	1857688140	VKVWTKIOKMNVGV-UHFFFAOYSA-N	284.367	2.589	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2ccncc2F)no1	1857693837	OVOTURDRNUEHDW-AWEZNQCLSA-N	289.310	2.885	0	50	CFAA	
CCc1nccc(-c2nccn2CCCc2ccccn2)n1	1857723044	UTSULDMHWPIZAX-UHFFFAOYSA-N	293.374	2.930	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc(F)cc1	2585851	WRVBNEFIXONNFA-LLVKDONJSA-N	283.299	2.866	0	50	CFAA	in-vitro
CCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)c(Cl)cc12	4325833	WSENSGWXVHWIOS-SSDOTTSWSA-N	296.706	2.861	0	50	CFAA	in-vitro
Cc1ccccc1CN1CCCC[C@H]1c1nc[nH]n1	121640647	VLGMEACJQZSUNA-AWEZNQCLSA-N	256.353	2.840	0	50	CFAA	
C[C@@H]1CCCC[C@H]1OCC(=O)Nc1cccc(C(=O)O)c1	237392481	GNKNVGXXDMQZRV-BXUZGUMPSA-N	291.347	2.919	0	50	CFAA	
C[C@H](CCc1ccccc1F)C(=O)N1CCCC[C@H]1CN	237522059	HZHUJLMHYGMUEP-HIFRSBDPSA-N	292.398	2.734	0	50	CFAA	
O=C(c1ccc2sccc2c1)N1CC[C@](F)(C(=O)O)C1	262114508	IDWIAIXEUZCIPA-CQSZACIVSA-N	293.319	2.540	0	50	CFAA	
Cc1nc(CO[C@@H]2CCN(c3ccncc3C)C2)cs1	377180148	RBSBCPVDPIXFDU-CQSZACIVSA-N	289.404	2.950	0	50	CFAA	
Cc1ccc(-c2n[nH]cc2CN[C@@H]2CCC[C@@H]2C(=O)O)cc1	904268747	HYCWYUSGMRQHAN-LSDHHAIUSA-N	299.374	2.728	0	50	CFAA	
Cc1cc2nccc(NC(=O)N3CCCC4(CC3)CC4)n2n1	932455093	VSWGXXOSTRJLCL-UHFFFAOYSA-N	299.378	2.836	0	50	CFAA	
COC(=O)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1	471270	PBQURJZENCGBNM-UHFFFAOYSA-N	296.754	2.757	0	50	CFAA	
COc1cc(CN[C@@H]2CCCOC2)cc(Cl)c1OC	109545159	OLRGOAQZZYEFQT-LLVKDONJSA-N	285.771	2.626	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C)c1	6706465	DNRCGRPJHGATLM-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
Cc1nonc1CN1CCO[C@H](c2ccc(Cl)cc2)C1	733897883	QBJINSVLTNDQLR-AWEZNQCLSA-N	293.754	2.605	0	50	CFAA	
Oc1ccc2c(c1)[C@@H](N[C@@H]1CCCC[C@H]1O)CCC2	291071736	BEBPFWXKMYHLHK-ARFHVFGLSA-N	261.365	2.663	0	50	CFAA	
COc1ccc([C@H](CC(=O)O)NC(=O)c2ccccc2)cc1	37028	VNRDOHJIAYNFBW-HNNXBMFYSA-N	299.326	2.641	0	50	CFAA	
O=C(NC(=S)NCc1ccco1)c1ccc(Cl)cc1	63578	KNCYBTTUWZTQCA-UHFFFAOYSA-N	294.763	2.738	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)co1	133811	XRIJAXSSCKSOBT-UHFFFAOYSA-N	259.261	2.612	0	50	CFAA	
CCCCNC(=O)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1	2961869	PWFQBHRPOXQQNN-AWEZNQCLSA-N	288.391	2.518	0	50	CFAA	
C[C@@H](NC(=O)C(=O)Nc1ccccc1F)c1ccccc1	2944109	NXPPGHROMAWCLJ-LLVKDONJSA-N	286.306	2.642	0	50	CFAA	
O=C(Nc1ncc(F)cc1F)c1ccc2c(c1)CCCO2	2356152316	YFGOINLUVKDPLD-UHFFFAOYSA-N	290.269	2.937	0	50	CFAA	
O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1	3816934	IIBSHMFXVWTQSJ-UHFFFAOYSA-N	269.638	2.661	0	50	CFAA	investigational
O=C(CSc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1	4520665	JAPLPKRLPVPFLH-UHFFFAOYSA-N	299.355	2.587	0	50	CFAA	
Cc1cccc(NC(=S)NC[C@@H]2CCCO2)c1C	4682535	WPPZTFBWMCYGLY-LBPRGKRZSA-N	264.394	2.769	0	50	CFAA	
COc1ccccc1N(Cc1ccccc1)S(C)(=O)=O	6702670	NVODWVWVEUUFPZ-UHFFFAOYSA-N	291.372	2.661	0	50	CFAA	
O=c1c2ccc(-c3ccc[nH]3)nc2[nH]n1-c1ccccc1	101651938	UBBCJDXRWVYWDP-UHFFFAOYSA-N	276.299	2.709	0	50	CFAA	
Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)no1	8024898	VTWUGEPIWSQAQC-UHFFFAOYSA-N	299.374	2.562	0	50	CFAA	
CC(C)[C@H](C)n1nccc1NC(=O)Cc1ccccn1	55211928	IMJVSSMAQGCKJW-LBPRGKRZSA-N	272.352	2.676	0	50	CFAA	
CO[C@H](CNC(=O)N1CCc2ccccc21)C(C)(C)C	252536821	JQDBVACQGGOJJB-CQSZACIVSA-N	276.380	2.820	0	50	CFAA	
COc1ccc(OC)c(-n2cnnc2Cc2ccccc2)c1	67955561	MIMKSYWFYXSYBE-UHFFFAOYSA-N	295.342	2.875	0	50	CFAA	
CC[C@H](NC(=O)C(C)(C)c1ccccc1)c1ccnn1C	67773668	SLWYSHZQWRCIGV-AWEZNQCLSA-N	285.391	2.965	0	50	CFAA	
Cc1ccc(NC(=O)CN(C)C[C@H]2CCCCO2)cc1F	126180087	OKYKTKCGVPFALB-CQSZACIVSA-N	294.370	2.574	0	50	CFAA	
O[C@@H](c1cccc(C(F)(F)F)c1)c1ccncn1	70096948	ZNERQBPBRBKTRV-NSHDSACASA-N	254.211	2.577	0	50	CFAA	
O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)cn1	262051021	CVAFVIQONUYOOH-UHFFFAOYSA-N	297.358	2.634	0	50	CFAA	
OCCC[C@@H]1CCN(Cc2cnc3ccc(Cl)cn23)C1	449793059	VOYJYRXUWSFHTN-GFCCVEGCSA-N	293.798	2.582	0	50	CFAA	
COc1ccc2[nH]cc(CC(=O)N3CC[C@H]3C3CC3)c2c1	452500278	OSCIHCGYQASDQG-INIZCTEOSA-N	284.359	2.730	0	50	CFAA	
Cc1ncsc1CCN(C)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	215181291	LYQGGLAGIRATQU-FRRDWIJNSA-N	276.405	2.665	0	50	CFAA	
CCN(C)c1cc(-c2cc(OC)ncc2Cl)ncn1	216078721	ICXCEENOGFOAOK-UHFFFAOYSA-N	278.743	2.657	0	50	CFAA	
O[C@@H]1CN(CCC(F)(F)C(F)F)Cc2ccccc21	82134653	QBEINJXYXMGVOE-LLVKDONJSA-N	277.261	2.826	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)CCc2ccncc2)C1	82121416	GNMKJSDWXPDQBM-INIZCTEOSA-N	290.407	2.679	0	50	CFAA	
COc1ccc(-c2ccc(C(C)C)nn2)c(OC)n1	426574925	AAMKOTQZQRPKIL-UHFFFAOYSA-N	259.309	2.679	0	50	CFAA	
Cc1ccccc1OCCNC(=O)c1ccccc1	49357250	CHEJMFIUDXBMMS-UHFFFAOYSA-N	255.317	2.804	0	50	CFAA	
CC(=O)c1c[nH]c2cc(-c3ccc(Cl)cc3)nn2c1=O	334159704	RZNUOMIYCZURKK-UHFFFAOYSA-N	287.706	2.546	0	50	CFAA	
C[C@@H](C(=O)NCc1ccc(C2CC2)cc1F)n1cccn1	292521863	UIHHRJJDIQXDER-NSHDSACASA-N	287.338	2.777	0	50	CFAA	
Cc1cccc(NC(=O)N2CCCC[C@H]2c2nc[nH]n2)c1	179742410	FCDJZYWONLAQLL-ZDUSSCGKSA-N	285.351	2.872	0	50	CFAA	
COc1ccc(F)c(CN(C)CCc2ccncc2)c1	97088544	GUKGMQVDZHZPIT-UHFFFAOYSA-N	274.339	2.904	0	50	CFAA	
CC[C@@]1(CO)CCCN(c2ccc(CSC)cn2)C1	92038525	YGTUFGSBXDKNPZ-OAHLLOKOSA-N	280.437	2.934	0	50	CFAA	
CC1(C)CN(C(=O)NCc2ccc(F)cc2)CC[C@]1(C)O	91574302	JJOWVVQZUJJZMY-INIZCTEOSA-N	294.370	2.518	0	50	CFAA	
COCc1cc(CN2CCC3(CCO3)CC2)ccc1OC	252488702	IXGGNCBBSGSFJQ-UHFFFAOYSA-N	291.391	2.597	0	50	CFAA	
O=C(O)C1(NC2CCN(c3ccccc3Cl)CC2)CC1	534631063	JVIMCIBDJMHYHZ-UHFFFAOYSA-N	294.782	2.516	0	50	CFAA	
CCc1onc(C)c1C(=O)N1Cc2cccc(OC)c2C1	629113909	FNZCWWUJVVKUGL-UHFFFAOYSA-N	286.331	2.710	0	50	CFAA	
CC[C@@H](NC(=O)CCc1n[nH]c(C)c1C)c1nccs1	534654267	BTQBGOCFKJRQNK-LLVKDONJSA-N	292.408	2.683	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)CCc1nc2ccc(F)cc2[nH]1	822699237	GVRGWEZFBNHCCS-GFCCVEGCSA-N	287.338	2.812	0	50	CFAA	
O=C(Nc1ccccc1CN1CCCC1)C1CCOCC1	827763771	NZWBNLNEHNEONG-UHFFFAOYSA-N	288.391	2.648	0	50	CFAA	
Cc1ncc(C(C)C)c(N(C)CCC(C)(C)O)n1	670466795	RECCNGRYEXVFIZ-UHFFFAOYSA-N	251.374	2.506	0	50	CFAA	
Cc1ncc(CN2CCC(Cc3cccnc3)CC2)[nH]1	670451080	AJZXJYRXVDOOSI-UHFFFAOYSA-N	270.380	2.568	0	50	CFAA	
Cc1nc(N[C@@H]2C[C@@H](C)O[C@@H]2C)cc(-c2ccccn2)n1	1875269386	LJVSMOOOKIHMJF-JTNHKYCSSA-N	284.363	2.825	0	50	CFAA	
C=CC(=O)N(c1cccc(F)c1C)[C@H]1CCO[C@H]1C	1875366731	HEZOOIVDXKLITE-FZMZJTMJSA-N	263.312	2.831	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCN(c2cccc(Cl)c2)C1	1776005750	NNMBRSVRYHXTJJ-GFCCVEGCSA-N	264.756	2.611	0	50	CFAA	
CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1	38526746	NJORMFNJZLXLCN-UHFFFAOYSA-N	269.341	2.507	0	50	CFAA	in-vitro
Cc1cc(C)cc(C(=O)N2CC[C@H](c3ncccn3)C2)c1	1362987179	SZPRHZHPZGFDBW-AWEZNQCLSA-N	281.359	2.723	0	50	CFAA	
CC[C@H]1CCC[C@@H]1C(=O)NS(=O)(=O)c1cccc(C)c1	408485369	OXNOUVSARSUHFN-JSGCOSHPSA-N	295.404	2.626	0	50	CFAA	
c1ccc2c(c1)CC[C@H](CN1CCC3(CC1)OCCO3)C2	584908496	KJMSKSUUABNKAC-HNNXBMFYSA-N	287.403	2.630	0	50	CFAA	
Cc1cc(=NC(=O)Cc2ccc3c(c2)CCCC3)[nH]nc1C	564679094	GWHOBPQDVHNFTI-UHFFFAOYSA-N	295.386	2.575	0	50	CFAA	
Cc1ccc(F)c(CN(C)[C@@H](C(=O)O)c2cccnc2)c1	565102715	BKNJBYIHFFZSLP-OAHLLOKOSA-N	288.322	2.787	0	50	CFAA	
Cc1nn(C)c(C)c1CN(Cc1cncs1)C1CC1	1506406752	ROMAKLVBPIEZGF-UHFFFAOYSA-N	276.409	2.658	0	50	CFAA	
Cc1ncc(CNc2ccc(Br)cc2CO)[nH]1	1857530688	RMUOPJAKIXKQOG-UHFFFAOYSA-N	296.168	2.585	0	50	CFAA	
Cc1cccc(C[C@H](C)Nc2ccc(C(=O)N(C)C)cn2)n1	1529195212	HGLFOMPYEYDCLB-ZDUSSCGKSA-N	298.390	2.530	0	50	CFAA	
CCOC(=O)N1CCC(N[C@H]2CCCC[C@H]2C)CC1	757776	AGBGGHRFDZPEFJ-OCCSQVGLSA-N	268.401	2.776	0	50	CFAA	
O[C@H]1CN(Cc2cccc(OC3CCCC3)c2)C[C@@H]1F	1616110579	YOBKXTCQJHZEOB-HOTGVXAUSA-N	279.355	2.523	0	50	CFAA	
Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)no1	1776111035	OYOWZNSYNWSEDQ-UHFFFAOYSA-N	295.393	2.791	0	50	CFAA	
O=C(c1cccc2cc[nH]c12)N1CCC[C@H](C2(O)CC2)C1	1772810832	PFTYZVAHBAJCHN-ZDUSSCGKSA-N	284.359	2.545	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc2c(c1)OCCO2	13327514	UTBLABAQBDQLAG-UHFFFAOYSA-N	288.303	2.569	0	50	CFAA	
COc1cc(CN[C@H]2COc3ccccc3C2)ccc1F	19842183	DMDPMFPSVJGRBG-CQSZACIVSA-N	287.334	2.928	0	50	CFAA	
CCCc1ncc(-c2ccc([C@H]3CNC(=O)C3)cc2)[nH]1	1875245057	ICVUWSJBOPPECR-CYBMUJFWSA-N	269.348	2.633	0	50	CFAA	
O=C(O)CC1CCN(C(=O)c2ccc3c(c2)CCC3)CC1	110300832	LRPLZDZKJSDRKA-UHFFFAOYSA-N	287.359	2.502	0	50	CFAA	
C[C@H](C(=O)Nc1cc(C(F)(F)F)[nH]n1)c1ccncc1	1646332649	KRKGAQFTTFOFCM-ZETCQYMHSA-N	284.241	2.566	0	50	CFAA	
O=C(Nc1ccc(C(=O)O)c(O)c1)c1cccc(Cl)c1	172486	SXPYSESICSBOBS-UHFFFAOYSA-N	291.690	2.996	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC[C@@H]2CC[C@H](C)O2)c1	128053461	DJTALOJVMYTTGH-OBJOEFQTSA-N	279.380	2.922	0	50	CFAA	
COCc1cc(Cn2cnc3cc(C)c(C)cc32)no1	128342872	PSFSOVYDKDLDNX-UHFFFAOYSA-N	271.320	2.836	0	50	CFAA	
OC[C@H](CC(F)(F)F)Nc1ccc(Br)cn1	309566791	LEKUWIJIGTZWDN-ZETCQYMHSA-N	299.090	2.569	0	50	CFAA	
Cc1cc(N2C[C@@H](C)[C@@H](C(=O)O)C2)nc2ccccc12	383866838	YYSGPQQVPNFYBA-YPMHNXCESA-N	270.332	2.700	0	50	CFAA	
CO[C@H]1COC[C@@H]1Nc1nc2ccc(Cl)cc2s1	1506422465	REXGZROSUDXCDF-UWVGGRQHSA-N	284.768	2.775	0	50	CFAA	
CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1	85392	HBYYVOLROLMNNA-UHFFFAOYSA-N	296.373	2.563	0	50	CFAA	
CCOC(=O)c1c(C)nc2c([C@@H]3CCCN3C)cccn12	134536	AVXVXRXGZMJEJY-ZDUSSCGKSA-N	287.363	2.586	0	50	CFAA	biogenic
COC[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)on1	423604	QNMJXOSUZKVTHP-SECBINFHSA-N	294.738	2.760	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C	433090	WKRQLEPAASCSAK-UHFFFAOYSA-N	294.332	2.782	0	50	CFAA	
COc1ccccc1NS(=O)(=O)c1ccccc1F	466326	HJMWYZCMYYWIDL-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
O=C(CC[C@@H]1COc2ccccc2O1)Nc1ccccn1	528161	XTAZPMVNCXKIQJ-GFCCVEGCSA-N	284.315	2.640	0	50	CFAA	
Cc1nnc(SCc2ccc3c(c2)OCO3)s1	619075	JNGHEJGLFJRSBJ-UHFFFAOYSA-N	266.347	2.868	0	50	CFAA	
CCC(=O)Nc1sc(C)c(CC)c1C(=O)NC1CC1	1055354	SXPZYQKLZRVWAF-UHFFFAOYSA-N	280.393	2.860	0	50	CFAA	
Cc1cc(C)c2c(n1)nn1c(N3CCCC3)cc(C)nc21	2237206	WFVJYPOIMBKKAU-UHFFFAOYSA-N	281.363	2.803	0	50	CFAA	
O=S(=O)(Nc1ccccc1F)c1ccc(F)c(F)c1	6731027	KFTZRQZVUOZFQU-UHFFFAOYSA-N	287.262	2.905	0	50	CFAA	
COc1ccccc1NCC(=O)N1CCc2ccccc21	7953361	NWZRICPBGATOQS-UHFFFAOYSA-N	282.343	2.696	0	50	CFAA	
COc1ccccc1NC(=O)CC(=O)Nc1ccccc1C	57291895	DXFTZAGSMUZNDQ-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
c1ccc2c(c1)OCC[C@@H]2CNc1ncnc2oncc12	225503892	MBPWERRYULJMHJ-SNVBAGLBSA-N	282.303	2.596	0	50	CFAA	
CCn1cncc1CNC[C@H]1CSc2ccccc21	418080659	SMCXPSHMUWJJBI-LBPRGKRZSA-N	273.405	2.882	0	50	CFAA	
Cc1cc(C)cc(CCC(=O)NCc2cnc(C)cn2)c1	65460906	JRJHKRUXWUUWIQ-UHFFFAOYSA-N	283.375	2.651	0	50	CFAA	
CCOCCOc1ccc(C(=O)N[C@H](C)CC)cc1	10120570	JJZUQPYFBIHNOG-GFCCVEGCSA-N	265.353	2.630	0	50	CFAA	
CCn1ccc2ccc(CN3CC[C@H](CNC(C)=O)C3)cc21	67674994	ZGIYGTXHGNKTMY-MRXNPFEDSA-N	299.418	2.619	0	50	CFAA	
O=C(c1cc[nH]n1)N1CCC[C@@H](c2ccccc2)CC1	66763645	ROXWUAJOKFWRBW-CQSZACIVSA-N	269.348	2.820	0	50	CFAA	
CCOc1cc(C(=S)N2CCCCC2)ccc1O	49277	RRHSZQCSDLRUAC-UHFFFAOYSA-N	265.378	2.952	0	50	CFAA	biogenic
O=C(O)CCCC(=O)Nc1ccc(OC(F)(F)F)cc1	40621	GNKXIAZBHBCPTA-UHFFFAOYSA-N	291.225	2.779	0	50	CFAA	
Cn1cc(-c2ccccc2C(=O)O)c(=O)c2ccccc21	3126823	WEFLANDBXLRUSP-UHFFFAOYSA-N	279.295	2.904	0	50	CFAA	
Cc1ccc(CN2CCN(CC(C)C)[C@H](CCO)C2)s1	36385751	ZEMAHOYXOAHHGN-OAHLLOKOSA-N	296.480	2.581	0	50	CFAA	
CC1(C)CN(C(=O)[C@@](C)(N)C2CC2)C[C@@H]1c1ccccc1	253425574	QXUIZLZCKJTVEV-QAPCUYQASA-N	286.419	2.766	0	50	CFAA	
FC(F)(F)c1cc(Br)c(Cl)nn1	257198039	RDDPVLYPBHHBJD-UHFFFAOYSA-N	261.428	2.911	0	50	CFAA	
CCc1nc2ccc(Br)cn2c1NC	217862935	USFKUZLRWZPVGG-UHFFFAOYSA-N	254.131	2.701	0	50	CFAA	
Cc1cccc([C@@H](C)CNC(=O)CC2CCNCC2)c1	237530463	PUUXKUCJCSFYEN-AWEZNQCLSA-N	274.408	2.604	0	50	CFAA	
COc1ccc2c(c1)[C@H](C)CN(C(=O)c1ccc[nH]1)CC2	372252992	ZTILHQVEYBDWSR-GFCCVEGCSA-N	284.359	2.825	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)NCc1ccn(C)c1	130286740	JDGSSNOBAWGNRP-UHFFFAOYSA-N	274.324	2.521	0	50	CFAA	
COC(=O)[C@H](C)c1cc(=O)oc2cc(OC)c(Cl)cc12	30822711	PYMOLWRTHHANDZ-SSDOTTSWSA-N	296.706	2.732	0	50	CFAA	
C[C@@H](NC1CCS(=O)CC1)c1ccccc1Cl	42335945	SMZNDSNTBVDYAV-LJRHVDQYSA-N	271.813	2.902	0	50	CFAA	
O=C(CCC1CC1)N1CC[C@@H](Cc2cccc(CO)c2)C1	91304124	VVZOGKORTKXBRX-INIZCTEOSA-N	287.403	2.760	0	50	CFAA	
CC[C@H](O)Cn1nc(C)nc1-c1ccc(SC)cc1	95504707	MUOXOGBUVFDSLP-LBPRGKRZSA-N	277.393	2.746	0	50	CFAA	
CC(C)c1ncc(C(=O)N[C@H]2CCCOCC2)s1	179976177	LDUNJOIVUKLPML-JTQLQIEISA-N	268.382	2.565	0	50	CFAA	
COc1ccc(-c2noc([C@H](C)Nc3ccncn3)n2)cc1	92065096	UEDVEBYRWNPDKN-JTQLQIEISA-N	297.318	2.708	0	50	CFAA	
COc1ccc(-c2ccc3c(c2)OCCC3=O)cn1	96132557	QQGHYVBLCRYFID-UHFFFAOYSA-N	255.273	2.722	0	50	CFAA	
O=C(O)[C@@H]1CN(c2nc3ccccc3s2)C[C@H]1C1CC1	92078659	WEVRJKUCPRPFHF-WDEREUQCSA-N	288.372	2.843	0	50	CFAA	
CN(CCn1cnc2ccccc21)C[C@H]1CCCCO1	252500556	SXQWHHBQEHWTHQ-CQSZACIVSA-N	273.380	2.537	0	50	CFAA	
O=c1cc(Br)ccn1Cc1ccc(F)cc1	255187938	HTRMWTCQOLNLGU-UHFFFAOYSA-N	282.112	2.798	0	50	CFAA	
CCC[C@H](CNC(=O)c1sccc1Cl)N(C)C	534574514	BVMYREIBDYAVPT-SECBINFHSA-N	274.817	2.862	0	50	CFAA	
CSCc1ccc(C(=O)NC[C@@H](C)n2cc(C)cn2)o1	534587836	DUXUUYNXBTWZCG-LLVKDONJSA-N	293.392	2.639	0	50	CFAA	
CCc1csc(-c2c(CC)c(CC)n[nH]c2=O)n1	268725935	JLRASRSFOVWQJQ-UHFFFAOYSA-N	263.366	2.581	0	50	CFAA	
Cc1cccc(-n2ncnc2CCCN2CCCC2)c1	825224380	CWENKTJJQWWTDO-UHFFFAOYSA-N	270.380	2.604	0	50	CFAA	
Cc1cnc(C)c(NC2CCN(Cc3cccnc3)CC2)n1	825243014	JUKQRMGOPPQNEB-UHFFFAOYSA-N	297.406	2.565	0	50	CFAA	
CC1(C)C[C@H](N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)C(C)(C)O1	685939666	FEVWOZLZEQKKFU-XQHKEYJVSA-N	267.413	2.736	0	50	CFAA	
C[C@@H](OC(=O)c1cncnc1)c1cccc(-n2ccnc2)c1	1875344473	FEDLRYLXGATQRQ-GFCCVEGCSA-N	294.314	2.580	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccnc2ccccc12)N1CCCC1	1875290581	QZPZTYURQUCPPM-LSDHHAIUSA-N	266.344	2.961	0	50	CFAA	
Cc1nnc([C@@H](C)N[C@H](CO)c2ccc(C(C)C)cc2)o1	1875281557	HSGQAUHTBAQHIX-IAQYHMDHSA-N	289.379	2.886	0	50	CFAA	
O=C1NC2(CCCCC2)O[C@@H]1C(Cl)(Cl)Cl	71771144	FGHSXSPOTVNSHQ-LURJTMIESA-N	272.559	2.532	0	50	CFAA	
Cc1cc(CN(C[C@H](C)O)c2ccccc2)sn1	1307481015	XKGYHXGVOBGGOE-LBPRGKRZSA-N	262.378	2.839	0	50	CFAA	
CCc1cc(N[C@H]2C[C@@H]3CC[C@H]2C3)n2nccc2n1	1565511773	NIRCSSOUDVMBIL-MDZLAQPJSA-N	256.353	2.892	0	50	CFAA	
CN(Cc1ccns1)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	585126481	ABDWWHPZXYSNNH-SRVKXCTJSA-N	264.394	2.928	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)N2[C@@H](C)CC[C@H]2C)cc1C	408112105	KGSYGISRTBLXNY-SDDRHHMPSA-N	278.400	2.989	0	50	CFAA	
COc1ccccc1-c1noc(-c2cn(C(C)(C)C)nn2)n1	170611000	PMUFDAQPJCHDTG-UHFFFAOYSA-N	299.334	2.759	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)NCC12CC3CC(CC(C3)C1)C2	170620791	HFSRQNBZDXCXRX-JNRDSBMFSA-N	262.397	2.910	0	50	CFAA	
Cn1ncnc1COc1ccc(F)c(C(F)(F)F)c1	190518259	AAIDAEJFXTYFFW-UHFFFAOYSA-N	275.205	2.552	0	50	CFAA	
CCc1cccc(C(=O)N(C)Cc2scnc2C)n1	449852770	UPTUXOMFQYMEOM-UHFFFAOYSA-N	275.377	2.681	0	50	CFAA	
O=C(O)CCCN1CCc2c(Cl)cccc2C1	157269407	VEUITCCPPWXKMC-UHFFFAOYSA-N	253.729	2.563	0	50	CFAA	
Cn1cccc1-c1nnc(NC2Cc3ccccc3C2)o1	1616046112	NJUBYHYQIYBJHD-UHFFFAOYSA-N	280.331	2.654	0	50	CFAA	
C[C@H](NCc1cccc(C(F)(F)F)n1)c1cnc[nH]1	1857529231	RZOLFAYKBKCJKQ-QMMMGPOBSA-N	270.258	2.674	0	50	CFAA	
CNC(=O)c1cnc(C=Cc2ccc(F)cc2)s1	1857532528	RCYSPTNIGUCLEM-UHFFFAOYSA-N	262.309	2.812	0	50	CFAA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)NC1CC1	12380571	LJJDDOSDTXGESD-NSHDSACASA-N	255.317	2.886	0	50	CFAA	
CCOP(=O)(CO[C@H]1CCCCO1)OCC	16125106	RUPVGTAIRUGQIQ-JTQLQIEISA-N	252.247	2.753	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)Cc1c(F)cccc1Cl	16578508	XQSPPXJKCURZCC-QMMMGPOBSA-N	279.764	2.697	0	50	CFAA	
CCOc1ccc(Br)cc1CNc1ncn[nH]1	16578765	FNTVIWCHSHWWKB-UHFFFAOYSA-N	297.156	2.578	0	50	CFAA	
Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)n1	18093731	IDXLHHVHANTURR-UHFFFAOYSA-N	298.371	2.997	0	50	CFAA	
COc1ccc(OCCn2c(=N)n(C)c3ccccc32)cc1	19815290	FWXYSELXNOWDFA-UHFFFAOYSA-N	297.358	2.547	0	50	CFAA	
C[C@@H]1CCCN(C)N1C(=O)c1ccc(F)cc1Cl	200578038	KFKWXQBFDVKOHQ-SECBINFHSA-N	270.735	2.950	0	50	CFAA	
O=C(C[C@H]1C=CCC1)N1CCc2[nH]nc(C3CC3)c2CC1	1857677133	YIWGBPFOEWEXNN-LBPRGKRZSA-N	285.391	2.571	0	50	CFAA	
C[C@H](c1cccnc1)n1ccnc1-c1ccncc1	1875247457	WGLMPUVGQORDLH-GFCCVEGCSA-N	250.305	2.949	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)Nc2ccc(F)cn2)s1	123414891	YEQHDTKPFWVAAP-MRVPVSSYSA-N	280.328	2.868	0	50	CFAA	
Cc1ccccc1NC(=O)c1cc(-n2cccn2)ccn1	127729565	AKDMRXLTLFNLEG-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC[C@](C)(c2ccccc2)C1	248816190	CYUWUPHNRVVTHL-ZBFHGGJFSA-N	261.365	2.903	0	50	CFAA	
Cc1nc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)co1	684779624	XSWRVHWXTFFFRP-JOCQHMNTSA-N	256.305	2.659	0	50	CFAA	
Cc1cc(N2CC[C@H](N(C)C)[C@H]2C)nc(C2CCC2)n1	928996275	RBXNXRCRADDVQU-OCCSQVGLSA-N	274.412	2.581	0	50	CFAA	
Cc1nnccc1NC(=O)N[C@H]1CCCc2ccccc2C1	930815295	BXCDBKBDVODKMZ-HNNXBMFYSA-N	296.374	2.854	0	50	CFAA	
CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1N	1857783205	YNJIJLGHDWUJDT-HNNXBMFYSA-N	272.373	2.824	0	50	CFAA	
O=Cc1ccc2ccc(Br)c(F)c2n1	1857778975	XYSVRHJZNQBIBE-UHFFFAOYSA-N	254.058	2.949	0	50	CFAA	
CCN1CCC(NC2C3CC4CC(C3)CC2C4)CC1	276969	KAGHRADOFBDWMM-UHFFFAOYSA-N	262.441	2.885	0	50	CFAA	
Cc1cc(CN[C@H](C)[C@H]2CCOC2)cc(Cl)n1	225639822	ZGVHFOZGICWHPV-PWSUYJOCSA-N	254.761	2.558	0	50	CFAA	
O=C(Cn1cnc2ccccc21)Nc1ccc(F)cc1	4937610	NMZMNMVQUUDYNI-UHFFFAOYSA-N	269.279	2.814	0	50	CFAA	
CSc1ccc(NC(=O)[C@@H]2CC23CCNCC3)cc1	70251885	INWUCMIDAFETEA-ZDUSSCGKSA-N	276.405	2.737	0	50	CFAA	
Cc1nc([C@@H]2CCCN(CC3=CCCCC3)C2)n[nH]1	334676123	MMYSWWHKCOLTDD-CQSZACIVSA-N	260.385	2.793	0	50	CFAA	
COc1ccc(CNCc2cccc(OC)c2)cc1	267288	DREJPPMSQIJNBY-UHFFFAOYSA-N	257.333	2.994	0	50	CFAA	
C[C@@H](O)c1ccc(-c2cc(N)cc3c2OCCO3)cc1	2325773146	WVYUNFVUTUKSDK-SNVBAGLBSA-N	271.316	2.760	0	50	CFAA	
COc1ccc([C@H]2C[C@@H](N[C@H](C)[C@H]3CCCN3)C2)cc1	2325777262	PUSNISJWODEZFK-JJAZEVLHSA-N	274.408	2.671	0	50	CFAA	
C[C@@](O)(CC(=O)c1ccc(O)cc1)c1ccccc1	5046505	JKFNCCGLRJJRQG-MRXNPFEDSA-N	256.301	2.873	0	50	CFAA	
COc1ccc(NC(=S)NC(=O)c2ccccc2)cc1	63546	HLHLMJSGJJRCRH-UHFFFAOYSA-N	286.356	2.822	0	50	CFAA	
CC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1	188540	PMZAILPAAGAZEQ-UHFFFAOYSA-N	293.326	2.878	0	50	CFAA	
CCOC(=O)c1ccc(NCn2nnc3ccccc32)cc1	205374	HHXVISRVBOXBIC-UHFFFAOYSA-N	296.330	2.678	0	50	CFAA	
COCCNC(=O)[C@@H](C)Sc1ccc(Cl)cc1	2549901	LOSAHKBJRPBJPU-SECBINFHSA-N	273.785	2.583	0	50	CFAA	
OCCNCCCCCCOc1cccc(Cl)c1	2902480	ZVPICYZCOBRHMY-UHFFFAOYSA-N	271.788	2.861	0	50	CFAA	
Cc1cc(C)cc(OCCOCCNC(C)C)c1	2981093	USFHKTDAUQSBDT-UHFFFAOYSA-N	251.370	2.697	0	50	CFAA	
CCOc1ccc(S(=O)(=O)n2ccnc2)cc1C(C)C	4745064	XXUQMNLWJFDHQF-UHFFFAOYSA-N	294.376	2.642	0	50	CFAA	
C[C@H]1CCCN(CCOCCOc2ccccc2C=O)C1	4842558	MQNFBPLVEPWWGY-HNNXBMFYSA-N	291.391	2.626	0	50	CFAA	
CC(=O)Oc1cccc(NC(=O)COc2ccccc2)c1	6745730	LTMDIWOOEMTJAW-UHFFFAOYSA-N	285.299	2.629	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)N2CCCC2)cc1	6698523	CFULKXHUHSVKKX-UHFFFAOYSA-N	253.367	2.595	0	50	CFAA	
O=C(NCc1cccs1)c1nc(-c2ccccc2)no1	6743270	DIMBEIOZTQIOMG-UHFFFAOYSA-N	285.328	2.728	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1cc(Br)ccc1F	57353621	NAXBLKVTPPYSPU-SNVBAGLBSA-N	290.132	2.541	0	50	CFAA	
CC[C@H](CNC1CCN(C)CC1)Cc1ccccc1	65382885	HRQZRRWCVAUMRK-HNNXBMFYSA-N	260.425	2.939	0	50	CFAA	
CCOC(=O)c1cnc(C(F)(F)F)cc1Cl	71864384	VQWWQKAQHGSJOX-UHFFFAOYSA-N	253.607	2.931	0	50	CFAA	
Cc1nc([C@@H]2CCCN(CCCc3ccccc3)C2)n[nH]1	215914543	DJRLUDOTZUPGPS-MRXNPFEDSA-N	284.407	2.925	0	50	CFAA	
O=C(NCCc1nc(-c2ccccc2)no1)c1cccs1	32593722	YIAHGSUYZWQVOD-UHFFFAOYSA-N	299.355	2.771	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3csnn3)cc2)c1C	428606702	YGYGZNRMKVCWQL-UHFFFAOYSA-N	299.359	2.593	0	50	CFAA	
CCOc1cc2c(cc1[C@@H]1NCCc3[nH]cnc31)CCC2	65374795	DGACUIZBQNYEDR-INIZCTEOSA-N	283.375	2.532	0	50	CFAA	
COc1cccc(CN2CC[C@]3(CCCO3)CCC2=O)c1	71746435	UEAQJHPOAINDIX-KRWDZBQOSA-N	289.375	2.757	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1ccccc1Cl)CC(=O)N2	72117322	DPUYERZIYQHHKY-SNVBAGLBSA-N	275.739	2.856	0	50	CFAA	
CCN(Cc1nc(CCOC)no1)c1ccccc1Cl	242191258	XECIXAMCTRJGGY-UHFFFAOYSA-N	295.770	2.938	0	50	CFAA	
CCN(c1ccc(C(=O)N2CCCC2)cn1)C(C)C	338046398	PHYUPDBYESTUME-UHFFFAOYSA-N	261.369	2.552	0	50	CFAA	
O=C(Cc1ccncc1)N1CCC2(Cc3ccccc3C2)C1	378602734	BDWOGVQXGOMXMB-UHFFFAOYSA-N	292.382	2.642	0	50	CFAA	
CC(C)n1cc(CNc2nc3ccccc3o2)nn1	287099533	ZDINJQOUBWMEDG-UHFFFAOYSA-N	257.297	2.612	0	50	CFAA	
CC(C)c1ncsc1C(=O)N1CC(C)(C)OC[C@@H]1C	336281268	DEWLPAXBFJTODJ-JTQLQIEISA-N	282.409	2.906	0	50	CFAA	
Fc1ccc2c(c1)[C@H](N1CCO[C@]3(CCCOC3)C1)CC2	285402987	UDMDKOPKZSYIRI-IAGOWNOFSA-N	291.366	2.694	0	50	CFAA	
Cc1ccc(CNCc2ccc(C3CC3)cc2)c(=O)n1C	459503244	FBBWLLQBKVTMPP-UHFFFAOYSA-N	282.387	2.861	0	50	CFAA	
CCCC(=O)Nc1cc(N)ccc1N1CCCCC1	226253535	BVEHNSFDYOSFFD-UHFFFAOYSA-N	261.369	2.998	0	50	CFAA	
O=C(O)c1cnn(-c2cc(F)cc(F)c2)c1-n1cccc1	44918693	HRYDUVXXKZFSKX-UHFFFAOYSA-N	289.241	2.639	0	50	CFAA	
Cn1nc(-c2ccccn2)nc1[C@@H]1CCOC(C)(C)C1	91475886	AGSCBFKWOQTZTB-LLVKDONJSA-N	272.352	2.550	0	50	CFAA	
CC(=O)Nc1ccccc1CNc1nc(C(C)C)nn1C	162335068	SEKLPDAOBZUVGP-UHFFFAOYSA-N	287.367	2.509	0	50	CFAA	
CCOC(=O)[C@@H](N)c1ccc(Br)c(Cl)c1	233697846	IEJKZJHXARLEMU-VIFPVBQESA-N	292.560	2.665	0	50	CFAA	
Cc1cccnc1CN1CC(c2nc3ccccc3[nH]2)C1	243892760	AKUDUGGPEBPWLR-UHFFFAOYSA-N	278.359	2.866	0	50	CFAA	
CC(=O)O[C@@H]1CCN(Cc2ccccc2)[C@H](C)[C@@H]1C	245238005	CESFOVNVFNXRAX-WOSRLPQWSA-N	261.365	2.849	0	50	CFAA	
Cc1cc(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)nn1C	345399202	ABMJOMSHTVTAQP-YRGRVCCFSA-N	261.369	2.522	0	50	CFAA	
C[C@H](CN)CC(=O)N1C[C@H](C)C[C@H]1c1ccccc1F	299738813	GTXYXVGVZMHMPQ-ZOWXZIJZSA-N	278.371	2.720	0	50	CFAA	
Cc1cccnc1CN[C@@H](C)CN1CCCCCC1	1506410532	MDKAFWNAJFCDBI-HNNXBMFYSA-N	261.413	2.744	0	50	CFAA	
FC(F)(F)c1cnc(CO[C@@H]2CCNC2)c(Cl)c1	601006044	ZMYSHTWKSGKMFN-MRVPVSSYSA-N	280.677	2.632	0	50	CFAA	
OCC1(CN[C@@H]2CCN(c3ccc(F)cc3)C2)CCCC1	534578699	NHJNYOMJCPHKMI-OAHLLOKOSA-N	292.398	2.547	0	50	CFAA	
COc1cc(C(=O)N[C@@H](c2cccnc2)C(C)C)ccn1	534577630	RTKPXOXZQGTTIU-OAHLLOKOSA-N	285.347	2.612	0	50	CFAA	
O=C(C[C@H]1CCOC1)NC1(c2ccccc2Cl)CC1	534632455	ITNDXFVWAJSZGB-LLVKDONJSA-N	279.767	2.872	0	50	CFAA	
O=C(C[C@H]1CC1(F)F)NC1(c2ccccc2)CCOCC1	534585940	XCXTVHBTLGBUHR-ZDUSSCGKSA-N	295.329	2.854	0	50	CFAA	
CN(C)C(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	383596659	XYZOZQYKVBDMDD-QZHINBJYSA-N	286.213	2.809	0	50	CFAA	
CO[C@H](C)c1cccc(-c2cnn(CC(=O)O)c2C)c1	824256432	GNVCYDDBWQRWON-LLVKDONJSA-N	274.320	2.651	0	50	CFAA	
Cc1cc2cc(NC(=O)[C@H](C)N3CCCC3=O)ccc2o1	827635898	RBIISDTWHOUAOO-NSHDSACASA-N	286.331	2.691	0	50	CFAA	
CC[C@@H](O)Cn1nc(-c2ccccc2)nc1CCSC	824912916	IOHWXSGRCSIYHF-CYBMUJFWSA-N	291.420	2.622	0	50	CFAA	
C[C@H](CN(C(=O)[C@@H]1C[C@H]1c1ccsc1)C1CC1)C(=O)O	630160669	ZCFGAAPXKDVKFK-JIMOISOXSA-N	293.388	2.563	0	50	CFAA	
Cc1cc2c(c(-c3ccnc(F)c3C)c1)CCNC2=O	863731439	SOYUJQPGPCTYFF-UHFFFAOYSA-N	270.307	2.790	0	50	CFAA	
C=CC(=O)N[C@H]1CCC[C@@H](c2nc3ccccc3[nH]2)C1	863947063	RPZJDCJPLMLMRS-NEPJUHHUSA-N	269.348	2.891	0	50	CFAA	
COc1cc(F)c([C@H](C)N[C@@H]2C[C@@H]3COC[C@@H]32)cc1OC	952992743	ADDSHZNZHQEIAM-HEQLZXTPSA-N	295.354	2.528	0	50	CFAA	
Cc1cc(SCc2cncnc2)nc(-c2ccccn2)n1	1875288395	ZVLFPWFXSUOQRV-UHFFFAOYSA-N	295.371	2.929	0	50	CFAA	
Cc1cc(C)cc(Cc2noc([C@H]3CCCC(=O)N3C)n2)c1	1875283985	HSERAAUOBMNSJX-CQSZACIVSA-N	299.374	2.961	0	50	CFAA	
N=C(NCc1ccco1)N1CCc2cc(F)ccc2C1	1875356500	OMBWXRAACVWFTM-UHFFFAOYSA-N	273.311	2.501	0	50	CFAA	
CC[C@@H](C(=O)N1CCC2(CCCC2)C1)N(C)CC	952976367	KEEFWWQVCNKIKP-ZDUSSCGKSA-N	252.402	2.509	0	50	CFAA	
C[C@H]1C[C@@H]1C(=O)Nc1ccccc1N=S(C)(C)=O	891323712	MFHBSOINIIYTCW-UWVGGRQHSA-N	266.366	2.640	0	50	CFAA	
O[C@H](CNc1ccc2cc(Cl)cnc2n1)C(F)(F)F	892078986	VDPYIVOVFAUOBC-MRVPVSSYSA-N	291.660	2.618	0	50	CFAA	
O=C(NC[C@H]1CCCCCN1)c1ccc(Cl)c(F)c1	244659651	HGOROKVUKAZHDS-LLVKDONJSA-N	284.762	2.741	0	50	CFAA	
O=S(=O)(Nc1noc2ccccc12)c1cccs1	408515575	MQECERKDKHMPFU-UHFFFAOYSA-N	280.330	2.690	0	50	CFAA	
O=C(O)c1cnc(/C=C/c2ccc3c(c2)OCCO3)s1	169975227	ZJFAUZJBWSVQDT-DUXPYHPUSA-N	289.312	2.783	0	50	CFAA	
CC1(C)COc2c(-c3nc(-c4cnccn4)no3)cccc21	278740106	LVGULKRIZWDWEZ-UHFFFAOYSA-N	294.314	2.864	0	50	CFAA	
CCC[C@@H](C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	170626470	VIWJNFFAYZIWMH-UPJWGTAASA-N	261.431	2.730	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2cc(C(=O)O)co2)CC1	582671830	WQXZLPGJNBKATF-ZDUSSCGKSA-N	281.352	2.759	0	50	CFAA	
CC1(C)COCCN1CCNc1ccc2ccccc2n1	170869549	QMFAXIMNIZFBOT-UHFFFAOYSA-N	285.391	2.758	0	50	CFAA	
C/C(=C\C(=O)N(C)C1CCNCC1)c1ccc(F)cc1F	585086618	PRABRICAZIXEAV-PKNBQFBNSA-N	294.345	2.579	0	50	CFAA	
C1CC[C@H]2OCCN(CC3CCC4(CC3)OCCO4)[C@H]2C1	190191350	KUKWPYSPMSHOFF-JKSUJKDBSA-N	295.423	2.563	0	50	CFAA	
O=C(O)c1cnc(NCCCn2ccc3ccccc32)cn1	1506395826	IPOQGMMCDWRPCX-UHFFFAOYSA-N	296.330	2.632	0	50	CFAA	
Cc1cc(Cl)ccc1OCCN(C)Cc1ccnn1C	1529190950	QDSZALQWFPBNBW-UHFFFAOYSA-N	293.798	2.893	0	50	CFAA	
Cc1cnc(N[C@H](C)CCCC(C)(C)O)nc1N(C)C	1529095142	MQBINGWTXDWDPK-GFCCVEGCSA-N	280.416	2.593	0	50	CFAA	
C[C@@H](/C=C/c1cccs1)NCC1(CS(C)(=O)=O)CC1	1615001110	LVWNHGAZPXIHMR-FYJFLYSWSA-N	299.461	2.564	0	50	CFAA	
COc1ccc2[nH]c(=O)c(-c3ccccc3)c(O)c2c1	5687043	YUGCKEYUTQREGF-UHFFFAOYSA-N	267.284	2.909	0	50	CFAA	
CCCCCC(=O)Nc1ccc(C(=O)NCCOC)cc1	12404315	HQXZKSYYECVXDG-UHFFFAOYSA-N	292.379	2.582	0	50	CFAA	
CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1	16577733	HTTUMRWNPVIQOI-UHFFFAOYSA-N	282.192	2.823	0	50	CFAA	
Cc1nc2ccc(-c3nc(C[C@@H]4CCCO4)no3)cc2[nH]1	19144022	PLQNYILAUNFKPX-NSHDSACASA-N	284.319	2.643	0	50	CFAA	
COc1ccccc1-c1noc([C@@H](C)n2cccn2)n1	19745221	DHENZQULXSPQTA-SNVBAGLBSA-N	270.292	2.551	0	50	CFAA	
COC(=O)c1cc(Br)cc(Br)c1	109920	GSMAWUZTAIOCPL-UHFFFAOYSA-N	293.942	2.998	0	50	CFAA	in-vitro
COCc1nc(CNC(=O)N2CC(C)(C)C[C@@H]2C)cs1	413589926	SNJNASJZKQTJHH-JTQLQIEISA-N	297.424	2.620	0	50	CFAA	
CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O	2391122	AJGJINVEYVTDNH-LBPRGKRZSA-N	279.336	2.549	0	50	CFAA	biogenic,in-vitro
CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1	264406365	KQFPRXKXHZCQLK-UHFFFAOYSA-N	291.380	2.552	0	50	CFAA	
CC1(C(=O)Nc2cc(C3CCOCC3)[nH]n2)CCCC1	266352518	XULYBFYMBXWTAN-UHFFFAOYSA-N	277.368	2.823	0	50	CFAA	
O=C(c1cc(-c2ccccc2)[nH]n1)N1Cc2ccncc2C1	808103116	CTQLKUJZYZEYHI-UHFFFAOYSA-N	290.326	2.628	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H]2CCCO2)c(Cl)c1	458211	HXNHGDOYPCKOEQ-JTQLQIEISA-N	253.729	2.557	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NCC(=O)Nc1ccccc1	233838976	BAALBEJWDMWAIK-ZIAGYGMSSA-N	278.421	2.889	0	50	CFAA	
COc1cc(-c2cccc(CO)c2)cc(OC)c1OC	32573215	OJXZEZPQZUALBY-UHFFFAOYSA-N	274.316	2.872	0	50	CFAA	
CC(C)C[C@@H]1CN(Cc2cnccc2Cl)CCO1	821035089	NEEQHLCQMKXKPR-CYBMUJFWSA-N	268.788	2.982	0	50	CFAA	
CCN(CC)CCN1C(=O)[C@H](C)C=C(C)C=C1C	1721914	YHGBLDSNMDEQDX-CYBMUJFWSA-N	250.386	2.657	0	50	CFAA	
Clc1nc2[nH]cnc2c(=N[C@H]2CCCC23CCCC3)[nH]1	2325823959	JTJGMXLRPCVEPJ-VIFPVBQESA-N	291.786	2.953	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)c1c(O)cc(O)cc1O	58162	POUZLUJYBWGJJO-UHFFFAOYSA-N	278.691	2.882	0	50	CFAA	biogenic
COc1cccc(OC)c1C(=O)NCCc1ccccc1	73278	YISMITNRIGMMMD-UHFFFAOYSA-N	285.343	2.676	0	50	CFAA	biogenic
Cc1ccc(C(=O)Nc2ccccc2C(N)=O)c(Cl)c1	458344	GKVHIEQHJQJFTL-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
Cc1ccc(Nc2nc(C)cc(C)n2)c(C(=O)O)c1	950319	IYARHORIXYQXHL-UHFFFAOYSA-N	257.293	2.844	0	50	CFAA	
CC(C)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1	3155507	IEOXCFLSDACPEN-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
O=C(NC[C@@H]1OCCc2ccccc21)c1ccc(F)cc1	4185101	IPHGCYFWHNJLAM-INIZCTEOSA-N	285.318	2.870	0	50	CFAA	
CNc1ccccc1-c1nnc(-c2ccncc2)o1	6697052	TYPFARCHZNHOBZ-UHFFFAOYSA-N	252.277	2.840	0	50	CFAA	
c1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)nc1	6704048	KPPUHQGJXYTFHF-UHFFFAOYSA-N	267.244	2.527	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)Cc1ccccc1	6741217	JVBFMEIRURQOFU-JSGCOSHPSA-N	267.394	2.685	0	50	CFAA	
COc1cccc(CNC(=O)COc2ccccc2F)c1	6786856	JXLQZMSYCPIOBC-UHFFFAOYSA-N	289.306	2.530	0	50	CFAA	
O=C(CC1=CCCCC1)NCCc1cccc(C(=O)O)c1	111403283	HNNSGQFWKYTGOO-UHFFFAOYSA-N	287.359	2.934	0	50	CFAA	
CCOc1ccc(C(=O)Nc2ccc(C(=O)NC)cc2)cc1	8424254	PWVVWEZDFAJOEG-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
Cc1ccc(C)c(NCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1	100159301	HBUQWJADZIRLFX-KBPBESRZSA-N	284.359	2.624	0	50	CFAA	
CSCC[C@@H](CO)Nc1nc(C)nc2sccc12	55254343	PVXIMABQAKHSJR-VIFPVBQESA-N	283.422	2.526	0	50	CFAA	
CC[C@@H](c1nc(C)nn1-c1ccc(F)cc1)n1cccn1	65383501	HQVJTPXLZLPZOU-AWEZNQCLSA-N	285.326	2.911	0	50	CFAA	
Cc1c(CN[C@@H](C)C(N)=O)c2ccccc2n1CC(C)C	63871109	BQDQJAAPVOFGFH-LBPRGKRZSA-N	287.407	2.569	0	50	CFAA	
COCC1(Cc2nc(-c3ccsc3)no2)CC1	351378535	WEQAPAJANNHAJE-UHFFFAOYSA-N	250.323	2.767	0	50	CFAA	
NCC(=O)Nc1ccccc1/C=C/c1ccccc1	67673267	MIIGVTXCHHNSKH-ZHACJKMWSA-N	252.317	2.754	0	50	CFAA	
C[C@@H](COC[C@@H](O)CN1CCCCC1)c1ccccc1	4855990	XLDFOJQHGJNJKW-RDJZCZTQSA-N	277.408	2.654	0	50	CFAA	
NC(=S)Nc1ccc(C(=O)c2cccs2)cc1	71771074	DQUDSQXBFAFABF-UHFFFAOYSA-N	262.359	2.635	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@@]1(C)C(=O)O	235744003	AYTKINHUKDGWEJ-AWEZNQCLSA-N	281.739	2.728	0	50	CFAA	
c1ccc([C@H]2CCCN2Cc2cccc3nonc23)nc1	72146609	FLKCLJOKBYWQNW-OAHLLOKOSA-N	280.331	2.955	0	50	CFAA	
Cc1csc(NC(=O)N2CCC[C@H]2C2CC2)n1	377543502	KOWMPINLIGTGEL-JTQLQIEISA-N	251.355	2.858	0	50	CFAA	
Cc1ncc(C(=O)N[C@H]2COc3ccccc32)c(C2CC2)n1	373996850	ATOSLFJXDWAPNT-AWEZNQCLSA-N	295.342	2.526	0	50	CFAA	
O=C(CCc1cccc(F)c1)N[C@@H]1COC2(CCCC2)C1	219378999	HXVZJXGQJFATSQ-HNNXBMFYSA-N	291.366	2.976	0	50	CFAA	
C[C@H](Cn1ncc2ccccc2c1=O)NC[C@H]1CC=CCC1	131555493	IWIMMZSXJRFGDQ-CABCVRRESA-N	297.402	2.731	0	50	CFAA	
Cc1ccc(CCC(=O)NCC2(CO)CCC2)c(C)c1	183205937	FVLKSRRJHYQBDR-UHFFFAOYSA-N	275.392	2.515	0	50	CFAA	
CCc1cc(-c2nccn2Cc2cn3ccsc3n2)on1	71714556	MNZIEKWROKBLOD-UHFFFAOYSA-N	299.359	2.858	0	50	CFAA	
CSc1ccccc1C(=O)N1[C@H]2CC[C@@H]1CCN(C)C2	222797062	URJRWOOIFUKWMR-OLZOCXBDSA-N	290.432	2.717	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2ncsc2C(C)C)no1	289656728	UAVCSSNZGKTUAB-UHFFFAOYSA-N	279.365	2.835	0	50	CFAA	
Cc1c(C(=O)N2CCc3nocc3C2)[nH]c2ccc(F)cc12	426624740	GWFWQAZYYKDAHT-UHFFFAOYSA-N	299.305	2.802	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@](CC3CC3)(C(=O)O)C2)n1	91269639	GMEZLUGMFIRTIJ-MRXNPFEDSA-N	289.379	2.565	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1ccccn1)C2	95529914	UDGPUKIUXVSABL-GFCCVEGCSA-N	255.317	2.884	0	50	CFAA	
CC(C)(C)c1nnc(N2CCCC3(CCOCC3)C2)o1	95373138	XMAOIFZXXKOWRE-UHFFFAOYSA-N	279.384	2.764	0	50	CFAA	
CSc1ccccc1[C@@H](C(=O)O)N1CCCC1	95379801	KTUKBGCKVSQIMW-LBPRGKRZSA-N	251.351	2.630	0	50	CFAA	
COc1ccc([C@H](C)Nc2nnc(C)o2)cc1F	95355969	HLMLDGWNUUGEBH-ZETCQYMHSA-N	251.261	2.699	0	50	CFAA	
CCOCC(C)(C)NC(=O)Nc1cc(F)ccc1OC	96153842	KIWRULPXKRLYEG-UHFFFAOYSA-N	284.331	2.771	0	50	CFAA	
O=C(Nc1cccnc1)N1CCC2(CCC(O)CC2)CC1	296238938	KIWZOJMUTUHYCU-UHFFFAOYSA-N	289.379	2.631	0	50	CFAA	
CN(Cc1ccoc1)C[C@H]1CC(c2ccccc2)=NO1	243893244	APRVNPVWJXRAQJ-OAHLLOKOSA-N	270.332	2.905	0	50	CFAA	
c1ccc(N2CCC(Nc3cnccn3)CC2)cc1	299035167	AHIGDDSWFUPNRP-UHFFFAOYSA-N	254.337	2.558	0	50	CFAA	
Cc1nonc1CN1CC[C@@H](c2ccc(F)cc2)C1	268048647	UAIQXCYEXSLKOW-GFCCVEGCSA-N	261.300	2.507	0	50	CFAA	
Cc1ccc(CC2(N[C@H](C)Cn3ccnc3)CC2)cc1	534639510	OZWDMCVHYJUAMY-OAHLLOKOSA-N	269.392	2.945	0	50	CFAA	
Cc1cc2c(NC(=O)N3CCSCC3)cccc2nn1	299789347	XQXAPVLPOMTKSZ-UHFFFAOYSA-N	288.376	2.519	0	50	CFAA	
CC(C)Cc1nc([C@@H](C)N2CCCCCC2)n[nH]1	822182711	KUNJODZBLXWWGF-GFCCVEGCSA-N	250.390	2.940	0	50	CFAA	
COCC[C@H]1CCCN(CC(C)(C)CN2CCCC2)C1	824384149	PXWHLNSYBMQWAK-MRXNPFEDSA-N	282.472	2.857	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2cnn(CC(=O)O)c2C)c1	824256437	GNVCYDDBWQRWON-NSHDSACASA-N	274.320	2.651	0	50	CFAA	
CCN1CC[C@H](NC2CCN(c3cccc(C)c3)CC2)C1	584892482	PJJHROFPFASYBJ-KRWDZBQOSA-N	287.451	2.648	0	50	CFAA	
CN(CCOc1ccc(F)cc1)C[C@@H]1CCN(C)C1(C)C	670450945	AQWFPTXNPHONCW-AWEZNQCLSA-N	294.414	2.867	0	50	CFAA	
Cc1nc2ccnn2c(C)c1C(=O)N1C[C@H](C)CC[C@@H]1C	270451930	CIIHYIDOADUCAC-MNOVXSKESA-N	286.379	2.607	0	50	CFAA	
Cc1cc(NC(=O)NC[C@@H]2C[C@H]2c2ccco2)on1	1875272428	DLPTZTZUURMCPJ-VHSXEESVSA-N	261.281	2.501	0	50	CFAA	
COc1ccc(C)c2[nH]c(C(=O)N3CCCC3)cc12	1875292834	URHWQGRTXTZBJZ-UHFFFAOYSA-N	258.321	2.721	0	50	CFAA	
CC(C)CS(=O)(=O)c1ccc(Br)cc1	71494884	PKROCKAQCTYPMT-UHFFFAOYSA-N	277.183	2.879	0	50	CFAA	in-vitro
C[C@H](N=c1[nH]c2ccc(F)cc2n1C)c1ncccc1F	1875317111	NJYZVIBBRNTXIP-VIFPVBQESA-N	288.301	2.842	0	50	CFAA	
Cc1nnc([C@H](C)NC2[C@H]3CC4C[C@H]2CC(F)(C4)C3)o1	952884070	TWYWQPIKQBHSLR-ZOGZAWEHSA-N	279.359	2.945	0	50	CFAA	
COC(=O)c1scc(Cl)c1NC(=O)[C@H](C)SC	952883815	RAOHIDWWTMUPOJ-YFKPBYRVSA-N	293.797	2.878	0	50	CFAA	
CC1(C)COc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc21	1875378355	AVGNWQPRNAMHNL-FZKQIMNGSA-N	273.376	2.830	0	50	CFAA	
O=c1[nH]c2ccccc2nc1NCc1ccc(F)cc1	44804450	QYDNHKQOIFMVKN-UHFFFAOYSA-N	269.279	2.674	0	50	CFAA	
C[C@H](CNc1nccs1)c1ccc(S(C)(=O)=O)cc1	895012373	MRPBPDYQJWEXAO-SNVBAGLBSA-N	296.417	2.762	0	50	CFAA	
CC[C@]1(C)CN(Cc2nc3ccccc3[nH]2)CCO1	135642593	RFQYBUXMRMCYSE-OAHLLOKOSA-N	259.353	2.564	0	50	CFAA	
O=C(CN1CCCc2ccccc2C1)Nc1ccc(O)cc1	730265142	QXUYRLCQZCHQAM-UHFFFAOYSA-N	296.370	2.779	0	50	CFAA	
Cc1cc(C)cc(C[C@H](C)NC(=O)Cc2cnc(C)o2)c1	585129471	KUHXEAIISQWOPU-ZDUSSCGKSA-N	286.375	2.890	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)NCc2cc3n(n2)CCC3)CC(C)(C)C1	585130794	CGNJPPIXOHNENS-CHWSQXEVSA-N	289.423	2.908	0	50	CFAA	
CCOc1cc(C(=O)N[C@@H]2C[C@@H]2CC)ccc1OC	170627017	ZFMFODQLVNRQQV-CMPLNLGQSA-N	263.337	2.622	0	50	CFAA	
Cc1nnc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)s1	224696126	YSZBGGKTBAOZCV-LPEHRKFASA-N	251.355	2.611	0	50	CFAA	
O[C@@H](CN[C@@H]1CCCC[C@H]1O)Cc1ccc2ccccc2c1	576585468	XLKRIUXTCGDEIR-GUDVDZBRSA-N	299.414	2.636	0	50	CFAA	
Cc1cc(C)nc(NCCc2noc(-c3ccccc3)n2)n1	1704298834	KNJAJIIASBTVAC-UHFFFAOYSA-N	295.346	2.798	0	50	CFAA	
c1cc(-c2nnc3n2CC2(CCCCCC2)C3)n[nH]1	1800409708	KCRAXCKRQQPNHZ-UHFFFAOYSA-N	257.341	2.565	0	50	CFAA	
COC(=O)c1ccc(Cl)c(I)c1	21304461	LWENYAHUBUWONE-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	in-vitro
CCC1CN(C(=O)c2ccnc(C3CCCC3)n2)C1	1615002808	UJTYJKKKDAQPPA-UHFFFAOYSA-N	259.353	2.616	0	50	CFAA	
COc1cc(C(=O)N2CCC3(CCO3)CC2)ccc1Cl	374475812	MYGTXKNSECDQSI-UHFFFAOYSA-N	295.766	2.744	0	50	CFAA	
Cc1noc(C)c1CCCNc1ncnc2cc[nH]c12	1772805995	WTQXFIOUOSJCSB-UHFFFAOYSA-N	271.324	2.607	0	50	CFAA	
O=C(N[C@H]1CCc2ccccc2C1)c1onc2ncccc12	1775976954	CHEVWCXEGCWHPU-ZDUSSCGKSA-N	293.326	2.510	0	50	CFAA	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1	12374517	LVBNTQRVWHUJOP-VXGBXAGGSA-N	261.708	2.796	0	50	CFAA	
CCCc1noc(CN(CC2CCC2)C[C@@H]2CCCO2)n1	12752423	AINUODGHLQMHCH-AWEZNQCLSA-N	293.411	2.803	0	50	CFAA	
CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(C)=O	13470681	XGYTULOSDUQGPG-UHFFFAOYSA-N	272.348	2.595	0	50	CFAA	
S=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1	18115404	JHUGFIKZRYEKOB-UHFFFAOYSA-N	298.415	2.601	0	50	CFAA	
C/C=C/C(=O)N1C(=O)N(C)[C@@H](C)[C@@H]1c1ccccc1	5494772	FYSBVGGWFCSMDN-RSHKERQCSA-N	258.321	2.586	0	50	CFAA	
Cc1ccc(OC[C@@H]2CCCN(c3cncc(N)n3)C2)cc1	1857727874	CWKOUQGJAGVCST-CQSZACIVSA-N	298.390	2.663	0	50	CFAA	
CCCn1cc(Cn2ccnc2-c2ccnc(OC)c2)cn1	1857668529	HCXRDVSFECQTEA-UHFFFAOYSA-N	297.362	2.609	0	50	CFAA	
COc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1	2324864	OPAAZWPTEYZZIW-GFCCVEGCSA-N	295.335	2.736	0	50	CFAA	in-vitro
O=C(c1ccoc1)N1CCN[C@H](c2cccc(Cl)c2)C1	334210360	YHUZQZYWCYAUSI-AWEZNQCLSA-N	290.750	2.720	0	50	CFAA	
CC[C@H](N)C(=O)N(CCC(F)(F)F)C1CCCCC1	253430910	GEEQVNILXDQLRC-NSHDSACASA-N	280.334	2.837	0	50	CFAA	
c1cn(C2CC2)c(CNc2cnc(CC3CC3)nc2)n1	902263745	DJCGAISBRIDTNU-UHFFFAOYSA-N	269.352	2.573	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)c1cccc2c1CCOC2	931537896	XZPDUGWYUPLHFN-UHFFFAOYSA-N	299.374	2.864	0	50	CFAA	
O=C(NCc1ccsc1)c1n[nH]c2ccccc12	19336063	ONILMTKRKLNYMX-UHFFFAOYSA-N	257.318	2.554	0	50	CFAA	
CN(Cc1ccncc1Cl)C[C@H]1CCc2nccn2C1	328651498	VYMVKUQTHTUNJP-GFCCVEGCSA-N	290.798	2.626	0	50	CFAA	
COC(=O)c1ccc(OC(F)(F)F)c(F)c1F	1775955597	JJVLIHBSZXVIAV-UHFFFAOYSA-N	256.126	2.650	0	50	CFAA	
O=c1c2cc(Br)ccc2nc2n1CCCCC2	126709	UVXPVYCKBNPTSQ-UHFFFAOYSA-N	293.164	2.885	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)c2ccco2)cc1	134395	RALURLMXXCHCDQ-UHFFFAOYSA-N	260.318	2.715	0	50	CFAA	
Cc1ccc(C(=O)CNC(=O)c2ccc(C)cc2)cc1	146809	MOCQQROCRMFGRQ-UHFFFAOYSA-N	267.328	2.916	0	50	CFAA	
CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1	216763	ZUTCAWUIARGHSF-UHFFFAOYSA-N	292.360	2.697	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cccc(F)c1	293079	HFIGTVJVIXQVDY-RYUDHWBXSA-N	265.284	2.655	0	50	CFAA	
CC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(C)C	378891	GSLUOBLHGXMGOX-UHFFFAOYSA-N	273.373	2.785	0	50	CFAA	
CC(=O)Nc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1	475901	AQPRRBQVXXLGKN-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
CCOc1ccc(NC(=O)Nc2nnc(C)s2)cc1	1306286	GGNLMZHVQFEMFM-UHFFFAOYSA-N	278.337	2.889	0	50	CFAA	
O=C(CN1C2=NCCN2c2ccccc21)c1ccccc1	2586750	KVEWCFZYADUCEI-UHFFFAOYSA-N	277.327	2.566	0	50	CFAA	
O=C1c2cccc3c2[C@@H](CCC3)CN1[C@@H]1CN2CCC1CC2	6094354	CPZBLNMUGSZIPR-DOTOQJQBSA-N	296.414	2.657	0	50	CFAA	fda
CCc1ccccc1NC(=O)NCc1ccncc1	6715675	GCTKARWNCOPFKS-UHFFFAOYSA-N	255.321	2.966	0	50	CFAA	
CCCc1ccc(S(=O)(=O)NC(C)(C)C)cc1	6741501	WPJPFSQVTDLJGP-UHFFFAOYSA-N	255.383	2.716	0	50	CFAA	
CCc1nc(C)c(C(=O)N(C)Cc2cc(C)on2)s1	50573716	BLOYGTRKLCAQHG-UHFFFAOYSA-N	279.365	2.583	0	50	CFAA	
Cc1c(C)n(C2CCCCC2)c2ncnc(NCCO)c12	9420597	GHLILIIPRJFMAH-UHFFFAOYSA-N	288.395	2.958	0	50	CFAA	
O=C(Nc1nccs1)c1ccc([C@@H]2CCCN2)s1	23311626	ARMSMQUKQFMFLA-QMMMGPOBSA-N	279.390	2.881	0	50	CFAA	
CN(C[C@@H]1CCCN1C)c1nnc(-c2ccccc2)s1	420643926	XYTNDURZBAZWMY-ZDUSSCGKSA-N	288.420	2.736	0	50	CFAA	
Cc1cc(CNC(=O)Cc2ccc3ccccc3c2)[nH]n1	20781150	NFHWMWNVGWFEML-UHFFFAOYSA-N	279.343	2.730	0	50	CFAA	
CCc1ccnc(C(=O)NC(C)(C)c2c(C)noc2C)c1	330680327	YMCNCLMNFMVZAI-UHFFFAOYSA-N	287.363	2.914	0	50	CFAA	
CN(C)C1CCC(N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)CC1	252549110	QVGKBBQQCDHIST-IRKLFDGPSA-N	292.467	2.797	0	50	CFAA	
Cc1cc(C)cc([C@H](O)CNC2CCSCC2)c1	283086016	WAFDQHBVDLQKJD-OAHLLOKOSA-N	265.422	2.822	0	50	CFAA	
COCCC(=O)N[C@@H](c1ccncc1)c1ccccc1C	219290425	YPPQBAACCRVQGR-KRWDZBQOSA-N	284.359	2.632	0	50	CFAA	
CCCN1CCC[C@@H](C(=O)N2CCCCCC2)C1	363491781	WYTDNDXZOOHILO-CQSZACIVSA-N	252.402	2.511	0	50	CFAA	
CSCCCN1CC(Oc2cccc(C)c2)C1	216229529	RTARAMUZESVHIH-UHFFFAOYSA-N	251.395	2.811	0	50	CFAA	
CN1CCN(CCc2ccc(F)c(F)c2)C(C)(C)C1	334188461	HJPJFBFIHUYDSP-UHFFFAOYSA-N	268.351	2.533	0	50	CFAA	
Cc1nc2cccc(C)n2c(=O)c1Cc1ccccc1	36559029	YVNRUUPNRXVXTK-UHFFFAOYSA-N	264.328	2.902	0	50	CFAA	
Cc1oc2ccccc2c1CC(=O)N1CC([C@H]2CCOC2)C1	373425539	IDWQONVTFZJZRO-ZDUSSCGKSA-N	299.370	2.779	0	50	CFAA	
Cc1ccc(S(=O)(=O)N[C@@H](C)Cc2ccccc2)cc1	39434782	FQCCMNNCPYSHFV-AWEZNQCLSA-N	289.400	2.905	0	50	CFAA	in-vitro
Cc1cc(C(=O)N2CCC(OC3CCC3)CC2)ns1	335189902	JFAQIQATVPQOIZ-UHFFFAOYSA-N	280.393	2.625	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)N[C@H]2CC23CCOCC3)CC1	335357398	HLKOENRWCDFEOR-KGLIPLIRSA-N	263.381	2.808	0	50	CFAA	
Cn1cc(NC(=O)N2CCC[C@H](Cc3ccccc3)C2)cn1	335351604	GJVBPZVLRHZAIN-OAHLLOKOSA-N	298.390	2.907	0	50	CFAA	
CCOCCC(=O)Nc1cc(Cl)ccc1N(C)C	76770075	LGIYVNREBCSZPX-UHFFFAOYSA-N	270.760	2.771	0	50	CFAA	
c1cc(-c2nccn2C[C@H]2CCCOC2)c2nonc2c1	71753946	CKXGBLDMNKYCIY-LLVKDONJSA-N	284.319	2.513	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(Cl)c(F)c1)[C@H]1C[C@H](O)C1	223793968	XYULTWGXQIOEEY-CWSCBRNRSA-N	285.746	2.758	0	50	CFAA	
CCN(C)Cc1cc2c(cc1Br)OCO2	193786781	LBYNKYDFFOCXNA-UHFFFAOYSA-N	272.142	2.630	0	50	CFAA	
CCCCCNC(=O)N1CC(Oc2cccc(C)c2)C1	426726937	SWEYGLMFRRXCQW-UHFFFAOYSA-N	276.380	2.958	0	50	CFAA	
CCOC(=O)c1ccc(-c2cc(C(=O)OCC)no2)cc1	224680034	SCOVHUHETCHRMG-UHFFFAOYSA-N	289.287	2.695	0	50	CFAA	
Cc1c(COc2ccccc2)cccc1N[C@@H]1CCNC1=O	178993535	IGQUHRVYUJLIOR-QGZVFWFLSA-N	296.370	2.874	0	50	CFAA	
Cc1ccc(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)s1	237667901	WWPPPJJTWQSESP-LBPRGKRZSA-N	295.404	2.702	0	50	CFAA	
Cc1ncnc(NCCCn2nccc2C2CC2)c1C	95372645	NOEMXXHRERAEEW-UHFFFAOYSA-N	271.368	2.670	0	50	CFAA	
Cc1ccc(F)cc1[C@@H](C(=O)O)N(C)CC1CCOCC1	95374651	MTHOGAJGRDMBLR-HNNXBMFYSA-N	295.354	2.618	0	50	CFAA	
O=C(O)c1c(Br)ccc2cccnc12	95929578	OCMNEDZJFXQIEO-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CCc1c(C)nc(N)nc1NCCOCc1ccccc1	95360027	WQRIWIURSKDCKR-UHFFFAOYSA-N	286.379	2.558	0	50	CFAA	
O=C(O)c1ccc([C@H]2CCCN(C(=O)C3CCC3)C2)cc1	95391724	FWRHVHZOCASKPG-HNNXBMFYSA-N	287.359	2.891	0	50	CFAA	
CC[C@@H](O)Cn1nc(CSc2ccccc2)nc1C	91637069	KBZHABSSQXISGK-GFCCVEGCSA-N	277.393	2.650	0	50	CFAA	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1cnccn1	97618990	QSXZCIJPERBBJZ-ZFWWWQNUSA-N	257.381	2.901	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)Cc2nccs2)c1	244882896	YBDYMBRGXKIZQA-GFCCVEGCSA-N	261.394	2.910	0	50	CFAA	
Cc1cccnc1[C@H](C)NS(=O)(=O)CC1CCCC1	534672431	ZFXJAZHFOXZKFI-LBPRGKRZSA-N	282.409	2.561	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2cnc[nH]2)C1	299785266	ZBJINWISXPUDLB-CYBMUJFWSA-N	269.348	2.738	0	50	CFAA	
COc1ccccc1OCc1nc(-c2cc[nH]c2C)n(C)n1	584899495	JALUNZFGVJEIBY-UHFFFAOYSA-N	298.346	2.706	0	50	CFAA	
Clc1cccc(OC2CN([C@H]3CCCOC3)C2)c1	584886317	GATKOVARPPNUDG-LBPRGKRZSA-N	267.756	2.582	0	50	CFAA	
C[C@H](NCCCNc1ccccc1)c1ccnc(O)c1	863982448	LWVSELVVAQLDAV-ZDUSSCGKSA-N	271.364	2.940	0	50	CFAA	
CCC[C@H]1C[C@@H](c2nc(-c3nc(C)c[nH]3)no2)CCO1	864097145	OFBDVUBORWVDFJ-QWRGUYRKSA-N	276.340	2.831	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(Cl)cn1)c1ncc(C)[nH]1	670452552	GXUOEEVRENSMKD-JTQLQIEISA-N	278.743	2.648	0	50	CFAA	
Cc1cnccc1N1CCN(Cc2ccc(Cl)o2)CC1	670469115	SQYLSCCSXCJUFJ-UHFFFAOYSA-N	291.782	2.959	0	50	CFAA	
COCc1c(C(=O)N2CC[C@@H]3C[C@H]32)oc2ccccc12	1875312840	CCZCPVKTOQDNOQ-ZWNOBZJWSA-N	271.316	2.814	0	50	CFAA	
COC(=O)c1cc2scc(C3=CCOCC3)c2[nH]1	1875340228	QSRXVPHJNFHOTM-UHFFFAOYSA-N	263.318	2.820	0	50	CFAA	
CCCCN(C(=O)[C@@H]1CCCN1C)C1CCCC1	952871937	HLGOFQXDQUKQRQ-AWEZNQCLSA-N	252.402	2.652	0	50	CFAA	
CCCc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1	16604581	QYMDPZDVCPGAEE-UHFFFAOYSA-N	289.375	2.618	0	50	CFAA	
CCCc1cccc(CN2CC([C@@H](C)C(=O)O)C2)c1	1776002858	IHCQZNPYTWQQHZ-GFCCVEGCSA-N	261.365	2.792	0	50	CFAA	
O=c1c2c(F)cccc2ncn1[C@H]1C[C@H]2CC[C@@H]1C2	1565528852	QKHWLONNIQBFCG-CWSCBRNRSA-N	258.296	2.897	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(C(=O)O)cc2CC1	95708122	CJOYUDHDAPSYRD-UHFFFAOYSA-N	291.347	2.721	0	50	CFAA	in-vitro
CCNC(=O)C[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C	408519327	GHVSPYNEHVOWFN-NWDGAFQWSA-N	284.400	2.596	0	50	CFAA	
CCN1CC[C@H](NCCc2ccccc2F)[C@@H](C)C1	222107742	UWGIMAMCYKMEOJ-BBRMVZONSA-N	264.388	2.688	0	50	CFAA	
CO[C@H](C(=O)N1CC(c2cccc(Cl)c2)C1)C(C)C	412386429	IEYMFMBBBYLIQI-AWEZNQCLSA-N	281.783	2.937	0	50	CFAA	
Cc1ccc(N[C@H](C)c2ccc3c(c2)OCO3)cc1C(N)=O	170592732	VSTMFAKZILBQJN-LLVKDONJSA-N	298.342	2.996	0	50	CFAA	
CC(C)c1ccc2ncnc(N3CCC[C@@H](N)C3)c2c1	634807549	SABTZOJNTCHSRN-CYBMUJFWSA-N	270.380	2.681	0	50	CFAA	
CN(C[Si](C)(C)C)C(=O)c1cc2ccccc2c(=O)o1	585127030	OLKQHOAQNBMKQK-UHFFFAOYSA-N	289.407	2.742	0	50	CFAA	
COc1cccc(-c2nc3cc(C)ccc3n2C)n1	190326986	JFPDAPCGQGGRIW-UHFFFAOYSA-N	253.305	2.952	0	50	CFAA	
CCc1ccccc1C(=O)N[C@@H](CCO)c1ccco1	192497520	RYCYMATZUPUITD-AWEZNQCLSA-N	273.332	2.696	0	50	CFAA	
Cc1ncsc1CN[C@@H](C1CCOCC1)C1CC1	651927695	CSQORLVQQUZHDB-CQSZACIVSA-N	266.410	2.746	0	50	CFAA	
CC[C@@H](C)C[C@H](NC(=O)c1ccoc1C1CC1)C(=O)OC	566261308	DOAUUEDPGLAKIR-MFKMUULPSA-N	293.363	2.865	0	50	CFAA	
O[C@@H]1CCCC[C@@H]1CNc1nc(C(F)(F)F)ns1	228780411	KKQUOSQMMRMYSB-RNFRBKRXSA-N	281.303	2.520	0	50	CFAA	
CC(=O)N[C@H](C)c1nnc(-c2ccccc2F)s1	1875276839	HEGUMUCYDSJFKQ-SSDOTTSWSA-N	265.313	2.541	0	50	CFAA	
COCCn1ccc2ccc(C(=O)N3CCCC3)cc21	1565524670	RJTVFBBCOPHRRU-UHFFFAOYSA-N	272.348	2.524	0	50	CFAA	
O=C(CCCCCO)Nc1ccc(F)cc1OC(F)F	1616039257	RSUQRRDCOBNXDE-UHFFFAOYSA-N	291.269	2.918	0	50	CFAA	
Nc1nc(NC2CC2)cc(-c2cc(Cl)c(O)cc2F)n1	1772707562	WXZVNUWXDQMGOQ-UHFFFAOYSA-N	294.717	2.798	0	50	CFAA	
Cc1cc(Br)cc2c1OC(=O)C[C@@H]2CC(=O)O	1776111338	PTEXOGBWLGJECC-ZETCQYMHSA-N	299.120	2.625	0	50	CFAA	
CC(C)N[C@@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl	19535191	WTXCIZXAOYIFKJ-VIFPVBQESA-N	299.585	2.704	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1CC[C@H](O)CC1)c1ccc2[nH]ccc2c1	1857690077	VGVDTAYMFFWGFR-LALPHHSUSA-N	286.375	2.896	0	50	CFAA	
CCN(Cc1ccccc1)C(=O)c1nn(C)c2c1CCCC2	449086350	CLIBBIYZTDAFEC-UHFFFAOYSA-N	297.402	2.961	0	50	CFAA	
CCSCCN(C)[C@@H](c1ccccc1)c1nc[nH]n1	585094432	BZLYLRKOIDBOAM-ZDUSSCGKSA-N	276.409	2.579	0	50	CFAA	
C[C@@H](CO)C1CCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1	585090540	HGWXHTFHFNXFOF-SDADXPQNSA-N	279.424	2.680	0	50	CFAA	
Cc1cc(NC(=O)[C@@]2(c3ccccc3)CCCO2)cnc1O	935098086	IQESLNDVNKNGKO-KRWDZBQOSA-N	298.342	2.740	0	50	CFAA	
O=S(=O)(NC1CCCCC1)c1cccc2ncccc12	129226796	QWNLJBUPZWDKBL-UHFFFAOYSA-N	290.388	2.846	0	50	CFAA	
CCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	2989223	FJXQWZKSZGDTDP-LLVKDONJSA-N	294.782	2.609	0	50	CFAA	
CC[C@H](C(=O)NCc1cccnc1)c1ccccc1	30619	GAWSHSPZSLDVPL-HNNXBMFYSA-N	254.333	2.892	0	50	CFAA	
COc1ccc(C(=O)Nc2cccc3nsnc23)cc1	104040	DAANQWNNKBTLBC-UHFFFAOYSA-N	285.328	2.952	0	50	CFAA	
CC(C)CNC(=O)COc1ccccc1Br	141156	JLEVICYZXCDCQO-UHFFFAOYSA-N	286.169	2.600	0	50	CFAA	
O=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12	151351	KOTGFASVBWSAIT-UHFFFAOYSA-N	285.225	2.535	0	50	CFAA	
O=Cc1cn(CC(=O)NC2CCCC2)c2ccccc12	279971	FEEHNBPNHNGVQC-UHFFFAOYSA-N	270.332	2.513	0	50	CFAA	
CCCC(=O)NC(=S)Nc1ccc(CC)cc1	341940	YPQLKZKPDXMOEI-UHFFFAOYSA-N	250.367	2.862	0	50	CFAA	
O=C(NC(=S)NC1CCCCC1)c1ccccc1	472577	PSZJBKYIONLMPZ-UHFFFAOYSA-N	262.378	2.624	0	50	CFAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ncccn1	475905	QTAKFNWNYOCMNQ-VIFPVBQESA-N	277.711	2.536	0	50	CFAA	
CC(C)(C)NC(=O)c1nsc(Cl)c1Cl	617772	LEURDAJXJNASAO-UHFFFAOYSA-N	253.154	2.978	0	50	CFAA	
COc1ccc(C[C@@H]2NCC[C@]3(O)CCCC[C@H]23)cc1	804412	PANQQHGRCGEZCM-IXDOHACOSA-N	275.392	2.521	0	50	CFAA	
O=C(O)CCC1CCN(C(=O)OCc2ccccc2)CC1	2577441	NZTJJLCAFTZAGK-UHFFFAOYSA-N	291.347	2.900	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Oc2ccccc2)cc1	2985911	RTZQYWNEDAICLX-UHFFFAOYSA-N	278.329	2.853	0	50	CFAA	
CCc1ccccc1NC(=O)CSCc1cc(O)n[nH]1	4619497	HVWZCSJOPOEDPO-UHFFFAOYSA-N	291.376	2.550	0	50	CFAA	
Cc1cc(Nc2ccc(F)c(Cl)c2)n2ncnc2n1	4922852	DDEUWCUBDLOIGJ-UHFFFAOYSA-N	277.690	2.969	0	50	CFAA	
CCCN(C/C=C/c1ccccc1)C(=O)c1cc(N)[nH]n1	55154896	KICKABKPPXXOLA-RMKNXTFCSA-N	284.363	2.558	0	50	CFAA	
CN(Cc1nc(-c2cccnc2)no1)Cc1cccs1	54218388	FWPOBEIVOVEELH-UHFFFAOYSA-N	286.360	2.825	0	50	CFAA	
CCOc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1	20120080	RMOXOIJEWGYSIJ-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
Cc1nc(CC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)cs1	101748992	AKZUMEVOBKCJKS-YRGRVCCFSA-N	288.416	2.713	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	101708180	VXANJAOEFBXQBZ-SOAFEQHCSA-N	291.391	2.594	0	50	CFAA	
CCc1ccccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100796710	VNTFGTVXZYIUSF-JURCDPSOSA-N	287.359	2.934	0	50	CFAA	
CNC(=O)CC1CCN(C/C(C)=C/c2ccccc2)CC1	65489442	AELAIFNUGHKKQL-NTCAYCPXSA-N	286.419	2.938	0	50	CFAA	
COc1cccc(C(=O)N(C)c2ccccc2)c1OC	23042779	GBUFGDLQUCYFBW-UHFFFAOYSA-N	271.316	2.980	0	50	CFAA	
CN1CCC(Cc2noc([C@H](O)C3CCCCC3)n2)CC1	67739851	XFOOYVGPNBOEJE-OAHLLOKOSA-N	293.411	2.568	0	50	CFAA	
COc1ccc(CN(C)Cc2ncc[nH]2)c2cccnc12	65395995	ABENOSRQQGEPSQ-UHFFFAOYSA-N	282.347	2.599	0	50	CFAA	
Cc1noc(C)c1C(=O)NC[C@H]1CCN(c2ccccc2)C1	20858184	ULKBWXKXOXCARG-CQSZACIVSA-N	299.374	2.548	0	50	CFAA	
c1ccc2c(-n3ccc(-c4cnccn4)n3)cncc2c1	65397278	BVQITBWWSVFIAV-UHFFFAOYSA-N	273.299	2.878	0	50	CFAA	
O=C1c2ccccc2OCC12COC(c1ccccc1)OC2	1391201	KEMQCBLZIXZANK-UHFFFAOYSA-N	296.322	2.994	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC[C@H](c2ncc[nH]2)C1	77380314	RLOQTAMULTVVMJ-AWEZNQCLSA-N	285.395	2.845	0	50	CFAA	
CN1[C@H]2CC[C@@H]1CN(C(=O)Nc1ccc3c(c1)CCC3)CC2	72500780	UTMDZPBDEOXSAY-DLBZAZTESA-N	299.418	2.876	0	50	CFAA	
CCC[C@@]1(CO)CCCN(C(=O)c2cc(F)ccc2O)C1	219114046	ZPSUJMYAYMKSKI-MRXNPFEDSA-N	295.354	2.546	0	50	CFAA	
COc1ccc(CN2CC(n3nc(C)cc3C)C2)cc1F	71880682	NPHOFCNCFGIYGD-UHFFFAOYSA-N	289.354	2.705	0	50	CFAA	
O=C(CCc1ccc2[nH]ccc2c1)N1CC([C@@H]2CCOC2)C1	366835695	BZQNZOHSASHOQW-OAHLLOKOSA-N	298.386	2.595	0	50	CFAA	
O=C(CCC1CCNCC1)Nc1ccc(-n2ccnc2)cc1	155880417	YGQRUXKHKRRRPX-UHFFFAOYSA-N	298.390	2.591	0	50	CFAA	
NC[C@@H](C(=O)N1CC[C@H](c2ccccc2)C1)c1ccccc1	238017659	XVILOTCXHSFCHG-ZWKOTPCHSA-N	294.398	2.745	0	50	CFAA	
COCC1(C(=O)N2CCc3cc(F)ccc3C2)CCCC1	335251327	HHWYRJQMNNYNEM-UHFFFAOYSA-N	291.366	2.917	0	50	CFAA	
Oc1cccc(I)c1Br	38531609	QJLSNAHXGXLMLR-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	
CC(C)NC1CCN(C(=O)OCc2ccccc2)CC1	73652943	WVCCTTCYYHHOIR-UHFFFAOYSA-N	276.380	2.786	0	50	CFAA	
Cc1ccc(NCCCNC(=O)CCC(F)(F)F)nc1	220188288	NGJBHJPLHWJCNZ-UHFFFAOYSA-N	289.301	2.651	0	50	CFAA	
CNC(=O)c1ccc(NCc2cnn(CC3CCC3)c2)cc1	922093626	XZOIWMGUDIOSJN-UHFFFAOYSA-N	298.390	2.655	0	50	CFAA	
CC1CCC(NC(=O)Cn2nccc2-c2cccnc2)CC1	177485995	BJNKCMRBEKKOQV-UHFFFAOYSA-N	298.390	2.640	0	50	CFAA	
O=C(CSCC1CC1)N1CC[C@H](Oc2ccccc2)C1	426509588	WUSAADLYWMUJND-HNNXBMFYSA-N	291.416	2.810	0	50	CFAA	
COCC[C@]1(O)CCN(CCCc2ccccc2)C[C@H]1C	91846702	LLDJTKWOJKMVLS-SJLPKXTDSA-N	291.435	2.729	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)NCc1ccc(C(=O)O)o1	426474392	RNRUBNAFCFMQSO-LLVKDONJSA-N	292.335	2.618	0	50	CFAA	
Cc1[nH]nc(C2CC2)c1-c1ccc(S(C)(=O)=O)cc1	426527128	YNLHEBNCGUKKSF-UHFFFAOYSA-N	276.361	2.666	0	50	CFAA	
CC(=O)N1CCCN(Cc2cc3ccccc3s2)CC1	179811276	GFEPAANAMBQRGX-UHFFFAOYSA-N	288.416	2.956	0	50	CFAA	
CCO[C@@H](C)CN(C)c1ncnc2nc(C)cc(C)c12	95508457	NXZOMRMGOBKMEW-LBPRGKRZSA-N	274.368	2.503	0	50	CFAA	
CC[C@@H](NC(=O)c1c(C)cc(C)[nH]c1=O)c1cc(C)ccn1	91535545	DELUXEAGPLXALE-CYBMUJFWSA-N	299.374	2.576	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	239025343	BLLCYGGCTHKPOH-YZXKGSGOSA-N	279.339	2.553	0	50	CFAA	
O=C(O)CCN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1	237989558	ZCJQCCZWXNHJLD-HZPDHXFCSA-N	291.391	2.829	0	50	CFAA	
Cc1[nH]cnc1CN(C)[C@H](c1ccccn1)C1CC1	244707949	KKRQDLSKJSYYLU-HNNXBMFYSA-N	256.353	2.696	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCOCC1	252179678	SSABOEIESZUPFG-KWCYVHTRSA-N	251.370	2.593	0	50	CFAA	
O=C(c1ccncc1Cl)N1CCCC2(CCOCC2)C1	266641958	CNGLGAXMUWPAJZ-UHFFFAOYSA-N	294.782	2.768	0	50	CFAA	
O=C(O)c1cnc(CN(CC2CC2)C2CCCCC2)cn1	530161637	JLROPMXYQXNIDU-UHFFFAOYSA-N	289.379	2.720	0	50	CFAA	
c1cc2c(cc1SCCC1OCCO1)OCCCO2	163491469	AXYYJWRLVMIVSX-UHFFFAOYSA-N	282.361	2.703	0	50	CFAA	
COc1ccc(Cc2n[nH]c(CCC(F)(F)F)n2)cc1	824674643	WNEZTDVNGLNCAC-UHFFFAOYSA-N	285.269	2.899	0	50	CFAA	
C[C@](O)(COC(=O)C1CC1)c1ccc(Br)cc1	585135870	GXGYDNUHKJEVTO-ZDUSSCGKSA-N	299.164	2.610	0	50	CFAA	
c1ccc(CCn2cnnc2CNC2CCCC2)cc1	670457209	MAOANEJOYNQQSO-UHFFFAOYSA-N	270.380	2.553	0	50	CFAA	
Cc1ccnc(O)c1NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	1875319386	ADNWYVBGKXQOGH-QWHCGFSZSA-N	286.306	2.977	0	50	CFAA	
C=CC(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1	1875366697	VUBQLSBRUNKLTL-LLVKDONJSA-N	253.305	2.507	0	50	CFAA	
CCNC(=O)N1CCSc2c([nH]c3ccccc23)C1	1875279392	ZRWNFFSNZAGFNG-UHFFFAOYSA-N	275.377	2.805	0	50	CFAA	
C/C=C/C[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)O	170091697	USLYPFREGZSKCL-PCAWENJQSA-N	262.309	2.536	0	50	CFAA	
Cc1ccc(CNC(=O)c2cnc([C@@H](C)O)s2)cc1F	885703118	MYPJMZPCHXQNGU-SECBINFHSA-N	294.351	2.574	0	50	CFAA	
Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)NC(C)(C)C	1081814714	UUSMFJXQFWUMNA-UHFFFAOYSA-N	289.354	2.981	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1O	1776002989	PFGQELDEBOZTJR-ZJUUUORDSA-N	297.738	2.875	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@@H](c3ncon3)C2)cc1Cl	1363982601	SNFLBAYJQVIVRM-LLVKDONJSA-N	291.738	2.661	0	50	CFAA	
Cc1ccc(F)cc1CN1CC[C@H](CN(C)C)C1	170593006	JELLUJGBHPEFPV-CYBMUJFWSA-N	250.361	2.518	0	50	CFAA	
Cc1csc([C@@H]2COCCN2Cc2cccc(O)c2)n1	170602087	HLRPLVJIBDKETE-AWEZNQCLSA-N	290.388	2.731	0	50	CFAA	
CN(CCC1CCOCC1)C(=O)Nc1ccc(F)cn1	187890395	IIADAZLAUIMHHF-UHFFFAOYSA-N	281.331	2.501	0	50	CFAA	
CC(C)N(C)Cc1ccc(NC(=O)c2ccn(C)n2)cc1	585090612	ZPYPRPXWSJCRCY-UHFFFAOYSA-N	286.379	2.513	0	50	CFAA	
Cc1ccc(F)cc1CN1CCC[C@H](N2CCCC2=O)C1	195553477	OSZVITADHTWBQW-INIZCTEOSA-N	290.382	2.721	0	50	CFAA	
CC1(C)CCc2ncn(CCOC(C)(C)C)c(=O)c2C1	567269609	OSWUCJGZCFFJOH-UHFFFAOYSA-N	278.396	2.573	0	50	CFAA	
COc1cc(-c2cccc(C(=O)O)c2)ccc1CCCO	570805257	MVPORTVJCGMADE-UHFFFAOYSA-N	286.327	2.985	0	50	CFAA	
O=C(NOCCO)Nc1ccc(Oc2ccccc2)cc1	776295334	LJRVBWIVSCTTTK-UHFFFAOYSA-N	288.303	2.524	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N2CCN(C3CC3)C[C@H]2C)c1	1457874750	JPMUOCUUJMDMSL-OAHLLOKOSA-N	286.419	2.541	0	50	CFAA	
CN(C)c1cncc(-c2cnc3cccc(F)c3c2)n1	1875251421	IFFCXMABYVTNIE-UHFFFAOYSA-N	268.295	2.897	0	50	CFAA	
O=C(/C=C/c1c(F)cccc1Cl)NC[C@@H]1CCCO1	474980	FGVGZMFBWICLOT-FGEFZZPRSA-N	283.730	2.788	0	50	CFAA	
C=CC(=O)OCc1c(F)c(F)c(F)c(F)c1F	2584311	FSMJGUSJTKJBAD-UHFFFAOYSA-N	252.138	2.611	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)[C@H](C)Sc2nccn2C)cc1	5358636	RVTLENNBCLBUMB-NSHDSACASA-N	275.377	2.848	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C[C@@H](O)COCc1ccccc1	13305048	NQORPPOOEJKAEV-HLLBOEOZSA-N	277.408	2.827	0	50	CFAA	
COC(=O)c1cc(C)sc1NC(=O)c1ccc(C)o1	13326635	YEBSRKOAPHAMSR-UHFFFAOYSA-N	279.317	2.997	0	50	CFAA	
Cc1ccc(NC(=S)N2CCC[C@@H](CO)C2)c(C)c1	13497608	WPYHNRIEZMGREG-CYBMUJFWSA-N	278.421	2.705	0	50	CFAA	
Cc1cccnc1-c1noc(-c2[nH]nc3c2CCCC3)n1	19770742	NAROOKHGZWWCEL-UHFFFAOYSA-N	281.319	2.709	0	50	CFAA	
CNc1cc(-c2nc(-c3ncccc3C)no2)ccn1	19812580	FKLAYKATZBJONU-UHFFFAOYSA-N	267.292	2.544	0	50	CFAA	
c1cc(-c2noc(-c3nc(-c4ccsc4)no3)n2)ccn1	169792144	RBZGOIATRWOADB-UHFFFAOYSA-N	297.299	2.910	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)[C@H]1CC=CC[C@H]1C(=O)O	474128	BKYTYIUGTAYALG-VHSXEESVSA-N	281.258	2.570	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@@H](c3nc(C)no3)C2)c(C)c1	334287925	HZMDOQHVQXKZLB-CYBMUJFWSA-N	285.347	2.625	0	50	CFAA	
Cn1nccc1[C@H]1CCCCN1Cc1cccc(C(=O)O)c1	263419229	OGSHVYWRGVHFAV-MRXNPFEDSA-N	299.374	2.846	0	50	CFAA	
Cc1ccc(Cn2cc(C[C@@H](O)c3ccccc3)nn2)o1	849141959	GCNAHZVNPCHYEC-MRXNPFEDSA-N	283.331	2.504	0	50	CFAA	
Cc1cc(OCc2ccccc2)c(O)cc1C(=O)O	1857796344	WXYXBQAJRITWEN-UHFFFAOYSA-N	258.273	2.978	0	50	CFAA	
COC(=O)N1CCC(N[C@@H]2CCC23CCCC3)CC1	252501538	UHDQCQBMZCJYME-CYBMUJFWSA-N	266.385	2.530	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCc2c(Br)cccc2C1	191414966	VJJJIIKCZKRNLU-LBPRGKRZSA-N	298.180	2.670	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1C(=O)Nc1ccnc(C(=O)O)c1	714391580	MBJSAIXWAHZJJU-KOLCDFICSA-N	262.309	2.545	0	50	CFAA	
Cn1cc(CN2CC[C@@H](c3ccccc3)CCC2=O)cn1	2100540067	BUKDFGPFSDKEGB-INIZCTEOSA-N	283.375	2.716	0	50	CFAA	
C[C@@H](Cc1ccccc1)C(=O)N1CCOCC12CCC2	152125298	ZFQSCKZIYRVEED-AWEZNQCLSA-N	273.376	2.647	0	50	CFAA	
C[C@@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1	29823	JBSYASQJKCPNHE-CYBMUJFWSA-N	275.373	2.867	0	50	CFAA	
O=C(N[C@H]1CCSC1=O)c1cc(Cl)ccc1Cl	184037	XSZJPQHWEZDVFC-VIFPVBQESA-N	290.171	2.755	0	50	CFAA	
O=C(O)CSc1ncnc2sc3c(c12)CCCC3	189978	GFFWEDHEGYCZHG-UHFFFAOYSA-N	280.374	2.747	0	50	CFAA	
CC[C@H](C)Nc1nc2ccccc2n2c(C)nnc12	309580	NPOOPJOEQAWGNZ-VIFPVBQESA-N	255.325	2.796	0	50	CFAA	
COc1cccc(C=O)c1OC(=O)Cc1ccc(F)cc1	336168	OWARMCOOIILUFX-UHFFFAOYSA-N	288.274	2.795	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1	399869	HEFFCQILGLLHQC-UHFFFAOYSA-N	261.346	2.820	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1	563064	VRXPJXZDBZKKFD-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CC(=O)Nc1cccc(Nc2nc(C)cc(C)n2)c1	1921699	YTZDSRVMKRMTQZ-UHFFFAOYSA-N	256.309	2.795	0	50	CFAA	
O=S(=O)(c1cccs1)N1CCC[C@@H](C(F)(F)F)C1	3893097	ZTJFETGSDILYOH-MRVPVSSYSA-N	299.339	2.711	0	50	CFAA	
CCCOc1cccc(OCCN2C[C@H](C)O[C@@H](C)C2)c1	20639515	FXFXRIWWKCDPEW-GJZGRUSLSA-N	293.407	2.963	0	50	CFAA	
CCc1cc(CN(C)Cc2ccc(NC(C)=O)cc2)on1	65398632	WRCBDSGABDHHQF-UHFFFAOYSA-N	287.363	2.827	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CN2CCC[C@@H](C)C2)c1	3564639	OADYZQLRFVTJNE-CYBMUJFWSA-N	260.381	2.974	0	50	CFAA	
C[C@@H](c1ccon1)N(C)CCC(=O)NC1CCCCCC1	65375458	WKPVDYBPISYPHQ-ZDUSSCGKSA-N	293.411	2.897	0	50	CFAA	
CC[C@H](CO)N(Cc1cccs1)C(=O)c1ccoc1	63855729	UNSRXKYSCQRLOM-GFCCVEGCSA-N	279.361	2.754	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)CSc1nccn1C	32579541	CXSLBFUWRXNAGI-UHFFFAOYSA-N	279.340	2.598	0	50	CFAA	
CNC(=O)CCc1ccc(NC(=O)c2ccccc2)cc1	66197217	CQQVSYMCCSKQJG-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	
C[C@H](c1cccnc1)N(C)Cc1ccc(-n2cncn2)cc1	65387411	JPSLWERXQHBIPQ-CQSZACIVSA-N	293.374	2.855	0	50	CFAA	
O=C(NC1CCCC1)N[C@@H]1c2ccccc2CC[C@H]1CO	365053249	MEAFWPXASLVTAG-BBRMVZONSA-N	288.391	2.524	0	50	CFAA	
C[C@@H]1CCCN(C[C@@H]2CCS(=O)(=O)C2)c2ccccc21	253430924	GFLJSIWQZGYISF-KGLIPLIRSA-N	293.432	2.825	0	50	CFAA	
Cc1ccc(C(N)=O)c(-c2ccc([C@H](C)N(C)C)cc2)n1	32558260	WETCGCCMAMMMKB-LBPRGKRZSA-N	283.375	2.779	0	50	CFAA	
CCC(CC)CC(=O)N1CC(N2CCCC[C@@H]2C)C1	71761070	QSLCGVUICZLQOV-ZDUSSCGKSA-N	266.429	2.898	0	50	CFAA	
COc1cc(C)nc(N2CC(C)(C)[C@H]2c2cccnc2)n1	366132718	HBHXXQAZTADXMF-CQSZACIVSA-N	284.363	2.776	0	50	CFAA	
COc1ccc(CN2CC[C@@]3(CCCO3)CCC2=O)cc1	72174061	PLRXWFMSMUKNCL-QGZVFWFLSA-N	289.375	2.757	0	50	CFAA	
c1ccc([C@@H]2[C@H]3CC[C@@H](C3)CN2CCn2cncn2)cc1	367259725	XSBKKPRTYCVUQW-BHYGNILZSA-N	282.391	2.751	0	50	CFAA	
CC(C)[C@@H]1CCN1S(=O)(=O)c1ccc2ncsc2c1	333104932	QTVODLUTZVANDQ-LBPRGKRZSA-N	296.417	2.715	0	50	CFAA	
CC(C)n1cc(C(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)cn1	215772363	HDQVFLJXRSZHKJ-CUFDPUGPSA-N	273.380	2.582	0	50	CFAA	
CC(C)(C)[C@@H]1CCCN(C(=O)c2csnn2)CC1	335984977	PTUZQOKEWCUWRD-SNVBAGLBSA-N	267.398	2.827	0	50	CFAA	
CN(Cc1ccccc1)C1(C(=O)O)Cc2ccccc2C1	41847770	SMFIICHDVFOBLA-UHFFFAOYSA-N	281.355	2.741	0	50	CFAA	
CC(=O)c1cccc(C(=O)NCCCc2ccncc2)c1	221403960	APUVPJZBQIJPPU-UHFFFAOYSA-N	282.343	2.647	0	50	CFAA	
O=C(c1ccc(-c2cnc(O)nc2)cc1)N1CCCCCC1	426438725	OBMMIBLLWYONPE-UHFFFAOYSA-N	297.358	2.865	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(CCCc2ncc[nH]2)C1	91908173	CRLGIIUTZNOEDJ-SFHVURJKSA-N	297.402	2.923	0	50	CFAA	
C1CCC2(CC1)COCCN2CC[C@H]1CCCO1	334626906	MWUSGQGCPRSAJN-CQSZACIVSA-N	253.386	2.591	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2nc(N(C)C)ns2)c1	426582865	RGPKTKPJPZKQJQ-VIFPVBQESA-N	263.366	2.979	0	50	CFAA	
CCCOc1ccc(CNc2nccc3nccnc23)cn1	621265508	FDXDFXBFDRRPBZ-UHFFFAOYSA-N	295.346	2.821	0	50	CFAA	
COc1c(C)cc(-c2ccc(N(C)C)nn2)cc1C	97288909	BRZIKQNDKVVMLR-UHFFFAOYSA-N	257.337	2.835	0	50	CFAA	
Cc1cccc(CCNc2nc3c(s2)c(C)nn3C)n1	95524499	VDGMXNUTFIICTO-UHFFFAOYSA-N	287.392	2.696	0	50	CFAA	
CO[C@H]1CCN(Cc2ccc3cc(O)ccc3c2)C1	97324001	XTVXCEHXUPTCPW-INIZCTEOSA-N	257.333	2.766	0	50	CFAA	
O=C(c1cnc2ccc(F)cc2c1)N1CCC[C@H]1CF	294068174	MOIBBHXSDNQCKI-ZDUSSCGKSA-N	276.286	2.948	0	50	CFAA	
CN1CCCCC[C@H]1C(=O)NCc1c(F)cccc1Cl	91587368	WANZKZDQFCENDI-AWEZNQCLSA-N	298.789	2.970	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	245231537	FHTDJADPCODJBQ-XMDOAZLISA-N	279.339	2.553	0	50	CFAA	
Cn1cc(-c2ccc(C(=O)N3CCCCC3)cc2)cn1	534631726	QPRWJXFYPZBNHD-UHFFFAOYSA-N	269.348	2.713	0	50	CFAA	
CC(C)O[C@@H](C)C(=O)NCc1ccc2ccccc2n1	299766819	FYSWYAQXTMZTPP-LBPRGKRZSA-N	272.348	2.665	0	50	CFAA	
CN1CC[C@](C)(CN(C)Cc2ccncc2Cl)C1	823683732	IZXZMJKSYWQPRB-AWEZNQCLSA-N	267.804	2.509	0	50	CFAA	
O=C1CC[C@H](CN2CCC3(CCc4ccccc43)CC2)O1	670447814	VBASJXXRBLSBKF-OAHLLOKOSA-N	285.387	2.672	0	50	CFAA	
N[C@@H]1CCCc2cc(-c3nc(Cc4ccno4)no3)ccc21	1875290878	GOAHURLGTQPMSF-CQSZACIVSA-N	296.330	2.652	0	50	CFAA	
C[C@H](CN1Cc2cccc(-c3nn[nH]n3)c2C1)C1CCC1	1875330967	JUGXCHWDLIFTQH-LLVKDONJSA-N	283.379	2.619	0	50	CFAA	
CC[C@@H](C(=O)N1CCC(CC)(CC)C1)N(C)CC	952979097	QTPCOAYAMACMCB-ZDUSSCGKSA-N	254.418	2.755	0	50	CFAA	
C=CC(=O)N[C@H]1CCOc2ccc(Br)cc21	1335868235	ZLZOHGMIWOOOGS-JTQLQIEISA-N	282.137	2.575	0	50	CFAA	
COc1ccc([C@H]2CCCN2c2ncnc3[nH]ncc23)cc1	301072711	HZACORAZIATDSO-CQSZACIVSA-N	295.346	2.703	0	50	CFAA	
Cc1[nH]c2ccc(C(=O)N3C[C@H]4CCCN[C@H]4C3)cc2c1C	1565525663	VEHVIYZZAOBQBQ-PBHICJAKSA-N	297.402	2.609	0	50	CFAA	
CC(C)SCCN(C)[C@@H](c1ccccc1)c1nc[nH]n1	408524691	XREOBASWLKFGDV-AWEZNQCLSA-N	290.436	2.968	0	50	CFAA	
Cc1cc(-n2cccn2)ccc1CNC(=O)[C@H](C)C1CC1	1365148002	HUCQPCLYHPZTPT-CYBMUJFWSA-N	283.375	2.843	0	50	CFAA	
CCCN1CC(=O)N([C@H]2CCCOc3ccccc32)C1=O	277698273	HGZUGAQGUHDQIH-ZDUSSCGKSA-N	288.347	2.575	0	50	CFAA	
C[C@@H]1CN(C[C@]23C[C@H]2CN(C(=O)OC(C)(C)C)C3)[C@@H]1C	585116724	GXNVFGXMJMOZLS-FOCJUVANSA-N	280.412	2.584	0	50	CFAA	
Cc1cc(CNc2ccc(CN3CCOC3=O)cc2)on1	585118560	UFWTYEKHZLVERW-UHFFFAOYSA-N	287.319	2.547	0	50	CFAA	
CCOc1cc(C(=O)N(C)C)ccc1NCc1ccncc1	170593296	SCJRHNUKGWYYOQ-UHFFFAOYSA-N	299.374	2.794	0	50	CFAA	
CNC(=O)c1cccc(CCNC[C@@H](C)c2ccccc2)c1	194479404	MDJVMLDCDHWAKY-OAHLLOKOSA-N	296.414	2.982	0	50	CFAA	
CCCN1C[C@@H](Nc2ncc(Cl)cc2Cl)CC1=O	1506396912	PBXFZYIISILTDY-VIFPVBQESA-N	288.178	2.811	0	50	CFAA	
Cn1ccnc1NC(=O)c1ccc([C@H]2CCCO2)s1	1506409913	VFAQZAIPDFSNNO-SECBINFHSA-N	277.349	2.585	0	50	CFAA	
CCc1nc(CN2CCc3ccc(F)cc3[C@@H]2C)n[nH]1	1506407816	UUPTZCGOMKIORK-JTQLQIEISA-N	274.343	2.626	0	50	CFAA	
CCOC(CCN[C@@H](C)c1cc(OC)ns1)OCC	1615605983	NYOHBFWQZGTCMF-JTQLQIEISA-N	288.413	2.592	0	50	CFAA	
N[C@@H]1C[C@@H]2C[C@H](C(=O)Nc3cnc4c(F)cccc4c3)C[C@H]21	1615554618	VDARCQFJBXDEPK-HTTKSJEASA-N	299.349	2.686	0	50	CFAA	
CC(=O)Nc1ccc(OCC(=O)Nc2ccccc2)cc1	476107	CVVDIHWWBWXJEN-UHFFFAOYSA-N	284.315	2.663	0	50	CFAA	
CC(=O)N1CCN(Cc2cccc3ccccc23)CC1	19632960	OCMXSYZDVBVSSV-UHFFFAOYSA-N	268.360	2.504	0	50	CFAA	
O=C(c1ncc[nH]1)N1CC[C@@H](c2cccc(Cl)c2)C1	615287972	DVUMGJVVOCKJOL-LLVKDONJSA-N	275.739	2.693	0	50	CFAA	
Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)c1ccc(CN)cc1	237524234	WMFQKIQVFXYSFD-ZDUSSCGKSA-N	296.370	2.881	0	50	CFAA	
C[C@H]1C[C@@H](O)CN1C(=O)NCc1cc2ccccc2s1	336050832	KKIYCPXPVBQMCM-CMPLNLGQSA-N	290.388	2.566	0	50	CFAA	
CCCn1nccc1C(=O)N1CCC[C@@H]1c1cccn1C	665611675	LWCKUAWQYYUZBJ-CQSZACIVSA-N	286.379	2.609	0	50	CFAA	
CCCc1occc1C(=O)NCc1ccc(C(=O)O)s1	263213862	NVKRUXSPMHZJDD-UHFFFAOYSA-N	293.344	2.922	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CCC[C@@]3(C)C(=O)O)ccc2n1	902114014	VPFFQJIJCMFQBD-KRWDZBQOSA-N	298.342	2.623	0	50	CFAA	
O=C(NCCc1ccc2ncccc2c1)N1CCCC1	902878849	OQFQSNZCUVEUSC-UHFFFAOYSA-N	269.348	2.583	0	50	CFAA	
Fc1cccc(CN=c2[nH]c(Cl)nc3[nH]ccc23)c1	1875272161	PIVNLZQDLIBCSV-UHFFFAOYSA-N	276.702	2.784	0	50	CFAA	
CC[C@@](C)(O)CNc1cccc(-n2cnc3ccccc32)n1	1119939187	QQFVCAJGPNMSHO-QGZVFWFLSA-N	296.374	2.993	0	50	CFAA	
CC(C)(C)c1ccccc1OC[C@H](O)CN1CCCC1	445451	YLENMCCPLWMSNC-CQSZACIVSA-N	277.408	2.820	0	50	CFAA	
Cc1ncc(CN(C)Cc2ccsc2C(=O)O)s1	400107121	GTDLKPOUTHTBMI-UHFFFAOYSA-N	282.390	2.843	0	50	CFAA	
Cc1nn2cccnc2c1-c1cc(F)cc(C(=O)O)c1	2100480617	KHTZGAYCTOAXCG-UHFFFAOYSA-N	271.251	2.542	0	50	CFAA	
COc1ccccc1C1CCN(C[C@H]2CCOC2)CC1	200415651	KSBUFPOYFRNOMA-CQSZACIVSA-N	275.392	2.911	0	50	CFAA	
c1cc(-c2csc(O[C@H]3CCOC3)n2)n(C2CC2)n1	2325777981	UUIFXWBBCKYWCJ-JTQLQIEISA-N	277.349	2.509	0	50	CFAA	
C[C@@H](CCC(F)(F)F)NC1=NC[C@H]2CC[C@@H](C)CN12	2325864390	NJAUCTAAYPMSHT-OUAUKWLOSA-N	277.334	2.777	0	50	CFAA	
CN(Cc1ccc(O)cc1)C1=NC[C@@H](c2ccccc2)N1	2325864420	NYCMCKZYFFFWFE-INIZCTEOSA-N	281.359	2.525	0	50	CFAA	
O=C(CN1CCCC1)Nc1c2c(nc3ccccc13)CCC2	191230	VEZKHPRZCPPZNS-UHFFFAOYSA-N	295.386	2.758	0	50	CFAA	
COc1ccc(CCNC(=O)Cc2ccccc2)cc1OC	231735	HVABELWWEQMYIB-UHFFFAOYSA-N	299.370	2.605	0	50	CFAA	
O=C(Nc1ccccn1)c1ccc(Br)o1	240794	RRADWMLEUKAPOE-UHFFFAOYSA-N	267.082	2.689	0	50	CFAA	
O=C(COc1cccc2ccccc12)NCc1ccncc1	259618	MKVIFDQIIGDNIO-UHFFFAOYSA-N	292.338	2.930	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1	303500	ZCUBRQJEZBICNX-UHFFFAOYSA-N	273.307	2.693	0	50	CFAA	biogenic
Cc1cccn2c(=O)c(C=O)c(Nc3ccccc3F)nc12	494951	GYUVARBBELIFMY-UHFFFAOYSA-N	297.289	2.698	0	50	CFAA	
Cc1cnn(C(=O)c2ccccc2Br)c1	1053962	LWHIRJSEXMPMID-UHFFFAOYSA-N	265.110	2.643	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@@H]1C(=O)O	2379490	JDAQDIQHICLYKH-QWHCGFSZSA-N	291.347	2.864	0	50	CFAA	
Cc1cccc(-c2noc(CNC(=O)NC(C)(C)C)n2)c1	7781644	XKANEHQRTCCDBU-UHFFFAOYSA-N	288.351	2.643	0	50	CFAA	
COC(=O)CC(C)(C)CC(=O)NCC1C(C)(C)C1(C)C	225445111	BQLXDCIXAOUTEG-UHFFFAOYSA-N	283.412	2.764	0	50	CFAA	
CC(C)(C)C[C@@H](O)CNc1ncnc2ccsc12	227357435	FJSRWAHZPHUIDV-SECBINFHSA-N	265.382	2.900	0	50	CFAA	
Cc1cnnn1-c1ccc(C(=O)Nc2ccccc2F)cc1	9763981	QRZRRMNDLNUTJQ-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N(C)c2cccnc2)c1	172188295	UMRCUBNOHBUHLN-UHFFFAOYSA-N	254.333	2.904	0	50	CFAA	
Cc1[nH]c2c(c1C(=O)O)C(=O)C[C@@H](c1ccco1)C2	22127048	MHDKVJOIPVGEAK-QMMMGPOBSA-N	259.261	2.527	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)NCC[C@@H]1CCCN1	77566059	QBKNDGJNTUNYIQ-HNNXBMFYSA-N	294.826	2.921	0	50	CFAA	
Cc1cnc(C)c(-c2cc(Cl)cc3c2O[C@H](CN)C3)n1	67677870	OTZSQLCFKHDNTH-LBPRGKRZSA-N	289.766	2.676	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(C)Cc1cscn1	120202079	PVSAUDYPSLRGKD-UHFFFAOYSA-N	284.816	2.724	0	50	CFAA	
CC(C)=CCC/C(C)=C/CNC[C@H]1CCS(=O)(=O)C1	32533107	KISRLNVIROEBQR-KEQVLUGWSA-N	285.453	2.703	0	50	CFAA	
O=C(NC1CCCC1)N[C@H]1c2ccccc2CC[C@@H]1CO	365053252	MEAFWPXASLVTAG-CZUORRHYSA-N	288.391	2.524	0	50	CFAA	
CCN(Cc1noc(C)n1)C(=O)c1ccc(F)c(Cl)c1	219435620	QWUQABYSEIRKCJ-UHFFFAOYSA-N	297.717	2.833	0	50	CFAA	
CCc1csc(=NCc2c(CC)noc2C)[nH]1	338731305	XOGNFRHLVVQSEI-UHFFFAOYSA-N	251.355	2.598	0	50	CFAA	
Cc1cccc(C(=O)NCCCc2nc(C)cs2)n1	82259817	AARIZUXDGLHKJY-UHFFFAOYSA-N	275.377	2.518	0	50	CFAA	
CCC1(CC)CCN(c2cc(C3CC(N)C3)ncn2)C1	223167072	NVFZJYFKZHMXBO-UHFFFAOYSA-N	274.412	2.698	0	50	CFAA	
CCCc1cc(C(=O)N2CCc3ccc(F)cc3C2)[nH]n1	92046915	LRQOUZYUNSKDMJ-UHFFFAOYSA-N	287.338	2.700	0	50	CFAA	
CN(Cc1ccccc1-n1cccn1)C[C@@H]1CCCCO1	92427316	MMOKEIGSSQLSHZ-INIZCTEOSA-N	285.391	2.873	0	50	CFAA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NC1CCOCC1	91846289	LAKUGCSQDTUNSD-CYBMUJFWSA-N	299.370	2.902	0	50	CFAA	
COc1ccnc(C[C@@H]2COc3ccccc3C2)c1	91636781	AUICZFGEWMQHSF-GFCCVEGCSA-N	255.317	2.884	0	50	CFAA	
Cc1ccc(F)c(-c2nc([C@H]3CCOC3)no2)c1F	96152649	PYJDPQVQQJGXSC-QMMMGPOBSA-N	266.247	2.827	0	50	CFAA	
O=c1c2cccnc2ccn1CC[C@H](O)c1ccccc1	95378457	GTWHFDYCBZWWAQ-INIZCTEOSA-N	280.327	2.520	0	50	CFAA	
O=C1CC[C@@H](NCC2(c3ccc(Cl)cc3)CC2)CCN1	534670141	BWFPVOGNVCEGBR-CQSZACIVSA-N	292.810	2.630	0	50	CFAA	
Cc1cccc(C2(NC(=O)C[C@H]3CCOC3)CC2)c1	534581907	DWTNHDGBSJTMLF-CYBMUJFWSA-N	259.349	2.527	0	50	CFAA	
Fc1ccc(OC2CCN(CCc3ncc[nH]3)CC2)cc1	826588598	BMCDYFRXQWALSS-UHFFFAOYSA-N	289.354	2.635	0	50	CFAA	
CCC[C@@H]1C[C@H]1NC(=O)Nc1ccccc1Cn1cncn1	267710303	KEKKGNBSQFEJSF-IUODEOHRSA-N	299.378	2.637	0	50	CFAA	
Cc1ccc2ncn(CCC[C@@H]3CCOC3)c(=O)c2c1	584900237	BADORTVXTYNPQM-CYBMUJFWSA-N	272.348	2.522	0	50	CFAA	
CC(C)(O)C1CCN(Cc2ccc3cc[nH]c3n2)CC1	670460448	ULXPFPUHQLGKLF-UHFFFAOYSA-N	273.380	2.546	0	50	CFAA	
COc1nscc1CN(C)c1ccnc(C(C)(C)C)n1	1548524787	XSFDFMFDWYIPAZ-UHFFFAOYSA-N	292.408	2.876	0	50	CFAA	
CCc1cccc(CN2CCC(N(C)OC)CC2)c1	1875273865	XTPPTPOJRPMZDT-UHFFFAOYSA-N	262.397	2.707	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)Nc1nocc1C1CC1	1875280058	RYBPIBUMMVILCS-UHFFFAOYSA-N	296.323	2.633	0	50	CFAA	
CC1CCC(O)(CN2CC(Oc3ccc(F)cc3)C2)CC1	1875331041	MIYJVNVXRVNLRL-UHFFFAOYSA-N	293.382	2.830	0	50	CFAA	
COc1cccc2ccc(C(=O)N3CCCCC3)nc12	1875306597	LNNCETSXCZBZNN-UHFFFAOYSA-N	270.332	2.870	0	50	CFAA	
C[C@H]1C[C@@H]1c1nc(-c2ccc3oc(O)nc3c2)no1	888095469	IGBQCEMFIQNTPJ-XPUUQOCRSA-N	257.249	2.707	0	50	CFAA	
O=C(NC[C@H](O)c1cncs1)[C@H]1C[C@H]1C1CCCCC1	1775984881	FVWHRQQPLPJJHO-AVGNSLFASA-N	294.420	2.509	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCn2ncnc21	1433584670	PYXUXYIURWIQED-SECBINFHSA-N	294.717	2.587	0	50	CFAA	
CN1CCCN(Cc2cccc3ccccc23)CC1	19536401	GJDFNBFJNARFOE-UHFFFAOYSA-N	254.377	2.977	0	50	CFAA	
O=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1cc2ccccc2o1	222067489	WGIWTQQTHWEZBL-AZHAFVHUSA-N	299.326	2.662	0	50	CFAA	
N#Cc1cc(Br)cn(CCC2CCC2)c1=O	398790449	RQUABSWSMDSSCX-UHFFFAOYSA-N	281.153	2.673	0	50	CFAA	
CCCNc1ccccc1NC(=O)c1ccnnc1	170611308	UDIOWXQQMNOVEU-UHFFFAOYSA-N	256.309	2.551	0	50	CFAA	
CC[C@@H](C(=O)NCc1nc2cccnc2[nH]1)c1ccccc1	170606178	QSBQOTDSHFAFNY-CYBMUJFWSA-N	294.358	2.768	0	50	CFAA	
O=C(O)CCCNC(=O)c1cccc(-c2ccoc2)c1	190522940	AXYOCZIONNMJJI-UHFFFAOYSA-N	273.288	2.541	0	50	CFAA	
CCC[C@]1(CO)CCN(Cc2ccc(C(=O)O)cc2F)C1	563455837	QQPPAAGULPLMOW-INIZCTEOSA-N	295.354	2.508	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1CCC[C@H]2C[C@@H]21	672628441	ZXNUQOFEAKRULM-HOCLYGCPSA-N	296.374	2.948	0	50	CFAA	
COc1nc(N(C)Cc2csc(C(C)C)n2)ncc1F	1704330663	ZXRLZDSSLUGYPM-UHFFFAOYSA-N	296.371	2.841	0	50	CFAA	
COC(=O)N(CCNC(=O)OC(C)(C)C)c1ccccc1	1875338352	USGHWEZDDZFPPA-UHFFFAOYSA-N	294.351	2.784	0	50	CFAA	
C[C@@H](NC[C@@H]1CC(=O)N(C)C1)C1C2CC3CC(C2)CC1C3	1616039140	WXHNFALHBWLCIH-ROBUTUASSA-N	290.451	2.515	0	50	CFAA	
COc1ccc(C(=O)C[C@H](Nc2ccccc2)C(=O)O)cc1	1848442363	IRPDNLDKIOSYAJ-HNNXBMFYSA-N	299.326	2.833	0	50	CFAA	
CC(C)O[C@@H](C)c1nnc2n1-c1ccccc1OC2	1772819421	UFTOASOPDAMOPB-JTQLQIEISA-N	259.309	2.646	0	50	CFAA	
c1ccc(OCCSc2ncnc3nc[nH]c23)cc1	5888577	LISMPHSRTXYGFG-UHFFFAOYSA-N	272.333	2.524	0	50	CFAA	
O=c1[nH]c(N2CCCCC2)nc2nccc(-c3ccco3)c12	12390945	WRNMWCNWOBDAJV-UHFFFAOYSA-N	296.330	2.568	0	50	CFAA	
CCCc1cc(C(=O)OCC)c(NC(C)=O)s1	16400348	LDIADOOANHNZCD-UHFFFAOYSA-N	255.339	2.836	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccc(C)cc2)CC1	16602239	VQGCDYCMDLRLDL-UHFFFAOYSA-N	260.381	2.599	0	50	CFAA	
CC1CCC(NC(=O)C(=O)NC2CCCCCC2)CC1	6700931	WNHGDLGGTMRXHR-UHFFFAOYSA-N	280.412	2.520	0	50	CFAA	
O=C(NCc1ccccn1)c1ccc(Br)cc1	193283	QFFQUGRPENSEGB-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
COc1cc(NC(=O)c2ccccc2)c(C)cc1N	105322	VENDXQNWODZJGB-UHFFFAOYSA-N	256.305	2.838	0	50	CFAA	in-vitro
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1)OC2=O	407396	XGVDQPLEYZEHJD-CVEARBPZSA-N	291.322	2.886	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](CN)C1	261881590	UDFGOGQDJQZDQP-HIFRSBDPSA-N	297.402	2.881	0	50	CFAA	
CC[C@](C)(O)c1cc(C(=O)Nc2cccc(F)c2)no1	901389694	HJGJWIVQXGTTSE-AWEZNQCLSA-N	278.283	2.684	0	50	CFAA	
CC[C@]1(C)CCN(C(=O)c2cc(-c3ccncc3)nn2C)C1	906980164	UWHXQDXIKIIMNA-QGZVFWFLSA-N	298.390	2.744	0	50	CFAA	
CC(C)(O)CN(CC1Cc2ccccc2C1)C1CC1	811491273	FJSGZPFJJCKJEE-UHFFFAOYSA-N	259.393	2.637	0	50	CFAA	
O=C(CSc1ccc(Cl)cc1)NC[C@@H]1CCCO1	454295	QGFPUNAVWUTQDF-NSHDSACASA-N	285.796	2.727	0	50	CFAA	
C[C@H]1CCN(C(=O)c2cc3ccccc3s2)C[C@@H]1CN	163658648	FVKGZTXSRAZAHR-AAEUAGOBSA-N	288.416	2.958	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1ccc2nsnc2c1	824250073	FGKSTGOSZIHJFV-SNVBAGLBSA-N	279.409	2.985	0	50	CFAA	
CC(=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1	1428947	RHULMVBVAXVFLB-OAHLLOKOSA-N	265.316	2.788	0	50	CFAA	
Cc1nc2ccnn2c(-c2cccc3c2OCC3)c1C	2100483672	IQZHOFCUMOCYQB-UHFFFAOYSA-N	265.316	2.948	0	50	CFAA	
C[C@H]1OCC[C@]1(F)C(=O)Nc1cccc2c1N(C)CCC2	2325783560	GUMUBFAMLFFSOJ-BDJLRTHQSA-N	292.354	2.525	0	50	CFAA	
Cc1ccc(CN(C)C(C)(C)C(=O)O)c2ncccc12	2325787311	RUCINMDZRIERCJ-UHFFFAOYSA-N	272.348	2.838	0	50	CFAA	
CCn1c(N)c(C(=O)NC2CCCC2)sc1=S	203953	JCWPKKMELPFIAT-UHFFFAOYSA-N	271.411	2.554	0	50	CFAA	
NC1=N[C@@H](c2ccc(Cl)cc2)n2c(nc3ccccc32)N1	480420	FLPFDJSSMKHRMH-CYBMUJFWSA-N	297.749	2.977	0	50	CFAA	
CCc1ccc(CNC(=O)C(=O)Nc2ccccc2)cc1	2993455	NFDFZFIQPPQWQD-UHFFFAOYSA-N	282.343	2.504	0	50	CFAA	
COc1cccc2c1CCN(Cc1c[nH]c3nccnc13)C2	225423087	DEWDRMQPWBFNPS-UHFFFAOYSA-N	294.358	2.525	0	50	CFAA	
Cc1nc(-c2cccnc2)sc1[C@H](C)NCCCO	225478962	UYDQDWPTBIRSSI-JTQLQIEISA-N	277.393	2.547	0	50	CFAA	
Cn1c(C(=O)O)cc2ccc(Br)cc21	8417036	AOYPDQJNZQBEDW-UHFFFAOYSA-N	254.083	2.639	0	50	CFAA	
COc1cccc([C@@H](C)OC(=O)c2cnn3ccncc23)c1	225693122	IFZLCSOOLSXABV-LLVKDONJSA-N	297.314	2.656	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1cc(C)c(C)cc1C	9062046	IPBMHJYIYMLVLG-LBPRGKRZSA-N	255.383	2.689	0	50	CFAA	
CCN1CCC[C@H](CNC(=O)C(C)(C)c2ccccc2)C1	58365120	NEQUDIWDUYHBBD-OAHLLOKOSA-N	288.435	2.812	0	50	CFAA	
CCc1ccc(-c2nccn2C[C@@H]2CCCCN2C)nc1	67881381	KOWJZYLKMWSTSQ-HNNXBMFYSA-N	284.407	2.992	0	50	CFAA	
C[C@H](CCN[C@@H]1CCC[C@H](C(F)(F)F)C1)[S@](C)=O	119209992	MGQMONDQBXSRLZ-CJBCHMDQSA-N	285.375	2.854	0	50	CFAA	
CN1CC[C@@H](CN[C@@H]2CCCSC2)[C@@H]1c1cccnc1	328633208	LWVGCFSUIGGLBV-XHSDSOJGSA-N	291.464	2.560	0	50	CFAA	
CC(C)n1nc(O)c2c1NC(=O)C[C@H]2c1ccc(F)cc1	72115975	XBPHIOCZSMMCRN-NSHDSACASA-N	289.310	2.783	0	50	CFAA	
Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1	172979888	CNXXSLWTWXHUMN-UHFFFAOYSA-N	280.287	2.692	0	50	CFAA	
Cc1sc2ncn(Cc3cccnc3)c(=O)c2c1C	32541065	RFBUTJVJMQMHSX-UHFFFAOYSA-N	271.345	2.518	0	50	CFAA	
Cc1c(CN2CCn3cncc3C2)[nH]c2ccc(F)cc12	72140099	BPKOPZFJVZMHID-UHFFFAOYSA-N	284.338	2.828	0	50	CFAA	
O=C(NCC1CC1)N1CCC[C@H](n2cnc3ccccc32)C1	377538146	SVJNEMABZRZAKD-AWEZNQCLSA-N	298.390	2.793	0	50	CFAA	
CCc1ncnc(CC)c1C(=O)N1C[C@@H](C)C[C@@H](C)C1	334442868	DEKWPMAUUNPFHR-TXEJJXNPSA-N	275.396	2.720	0	50	CFAA	
O=C(c1cccc2cnccc12)N1CC[C@H]1C1CC1	334670862	IMGMHYJWEBFANS-HNNXBMFYSA-N	252.317	2.859	0	50	CFAA	
O=C(CCOc1ccccc1)N1CCC[C@H](c2ncc[nH]2)C1	75553029	HQLQZNJXQFWLKL-AWEZNQCLSA-N	299.374	2.585	0	50	CFAA	
CCc1nnc(CN(CC)C[C@H]2CCOC(C)(C)C2)o1	216011585	FCCWPAFDJOQUPW-LBPRGKRZSA-N	281.400	2.659	0	50	CFAA	
CCCOc1cc(Br)c(C(=O)O)cc1OC	33660186	OUJMPXRIJHPUSE-UHFFFAOYSA-N	289.125	2.945	0	50	CFAA	
CC[C@H](C)[C@@H](C(=O)OC)n1ccnc1-c1ccco1	71748524	FKFANTNWPXYFIV-JQWIXIFHSA-N	262.309	2.903	0	50	CFAA	
CC(C)C[C@@](C)(NC(=O)/C=C1/CCCCC1(C)C)C(N)=O	131328578	QRKHPVJZSDPPMP-OJNOIJSXSA-N	294.439	2.919	0	50	CFAA	
CC[C@H](C(=O)O)N1CC[C@@H](Oc2ccccc2Cl)C1	263575214	ORMNBBVOPQWLNT-ZYHUDNBSSA-N	283.755	2.656	0	50	CFAA	
C[C@H](c1ccc(-c2n[nH]c(CO)n2)cc1)N1CCCCC1	426746337	SLEVBZVYIMVZPT-GFCCVEGCSA-N	286.379	2.511	0	50	CFAA	
Nc1ccc(-c2n[nH]c(-c3ccc(F)cc3)n2)cc1	40175839	VEQOONPZUBVXKM-UHFFFAOYSA-N	254.268	2.860	0	50	CFAA	
CSc1cccc(NC(=O)NC[C@H]2CCOC2)c1	43156733	QHPUIIRRIWHURB-SNVBAGLBSA-N	266.366	2.567	0	50	CFAA	
O=C(Cc1cncnc1)N[C@@H]1CCCCC12CCCC2	291358809	XWDRSVHJHGAOBZ-CQSZACIVSA-N	273.380	2.638	0	50	CFAA	
COc1c(C)cc(-c2cncc(CN(C)C)n2)cc1C	426378244	UCHUFHMCWTZXHD-UHFFFAOYSA-N	271.364	2.831	0	50	CFAA	
O=C(O)c1cccc([C@@H]2CCCN(Cc3ncccn3)C2)c1	95369801	DYJWJSJIRSBFHK-OAHLLOKOSA-N	297.358	2.554	0	50	CFAA	
Cc1ncnc(NCCc2noc(C3CCCC3)n2)c1C	95359627	XZVHBJDIYYHFJS-UHFFFAOYSA-N	287.367	2.789	0	50	CFAA	
Fc1cc(F)cc(-c2ccc(-n3cnnc3)nc2)c1	426492790	KDYVEOCSBBIQKF-UHFFFAOYSA-N	258.231	2.608	0	50	CFAA	
Cc1cc([C@H]2CN(C[C@H]3CCOC3)CCO2)ccc1F	334391923	WJUZHVWHEBGVAF-CZUORRHYSA-N	279.355	2.544	0	50	CFAA	
CCN(Cc1nccs1)[C@@H]1CCOC(C)(C)C1	97642627	FMBNKPFSAPLCOD-LLVKDONJSA-N	254.399	2.923	0	50	CFAA	
CCN(Cc1ccccn1)c1nc2c(s1)c(C)nn2C	96153702	MNHVDHBRQBVBFO-UHFFFAOYSA-N	287.392	2.760	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1ccc(N)nc1C)C2	95499423	ZPHUHIZAMBVESK-GFCCVEGCSA-N	284.359	2.775	0	50	CFAA	
CCCCN(Cc1ccco1)C(=O)Cc1c(C)n[nH]c1C	97742642	XNKYAVFCLBRHLD-UHFFFAOYSA-N	289.379	2.991	0	50	CFAA	
Cn1ncc2c1CCC[C@@H]2NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	339698008	OUMHOHUTXVZJSW-ABHRYQDASA-N	287.407	2.740	0	50	CFAA	
c1nc(C[C@H]2CCCOC2)n(CC2CCCCC2)n1	96162245	VHEAHQRDMPIPLR-CQSZACIVSA-N	263.385	2.828	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1SCCc2sccc21	246234815	SZCMDOGZTDGQRQ-OPQQBVKSSA-N	297.445	2.714	0	50	CFAA	
CCCNC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1	242722556	DCCJWHXZSFXQLR-UHFFFAOYSA-N	286.372	2.522	0	50	CFAA	
COC1(CNC(=O)c2ccc(O)cc2F)CCC(C)CC1	279842485	SBOWWHOUADJRFY-UHFFFAOYSA-N	295.354	2.856	0	50	CFAA	
Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CN	827469522	AZXLXYAQRIUMQF-UHFFFAOYSA-N	285.347	2.847	0	50	CFAA	
COc1nscc1CN(C)c1nc(C(C)C)ns1	1548524395	IGTLIYOHJJMFOJ-UHFFFAOYSA-N	284.410	2.763	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C[C@H](C(C)(C)C)C1	1554770635	POVQYQNPYGOQKD-MNOVXSKESA-N	285.384	2.990	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CCC(Cc3ncon3)CC2)c1	1456025149	NIDCYYKRBNNUIP-UHFFFAOYSA-N	299.374	2.781	0	50	CFAA	
C=CC(=O)N(C)[C@H](c1ccc(F)cc1)c1cccnc1	888098389	BVZMLVJQHUYPCQ-MRXNPFEDSA-N	270.307	2.955	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)CNCc1cn2ccnc2s1	893179671	ZCCCOMNAZOTDDT-VIFPVBQESA-N	290.392	2.894	0	50	CFAA	
CCNc1ccc(-c2noc(C3(O)CCCCC3)n2)cn1	1775994656	BNRUCCDEYKOVQI-UHFFFAOYSA-N	288.351	2.715	0	50	CFAA	
C[C@@H]1CCc2[nH]nc(C(=O)Nc3cc4cc[nH]c4cn3)c2C1	898431507	OXJNHAPJLYJYFO-SECBINFHSA-N	295.346	2.663	0	50	CFAA	
NC(=O)c1ccc(CN2CC[C@@H]3CCCC[C@H]3C2)cc1	247754987	VUFDWMHLJOXADP-HOCLYGCPSA-N	272.392	2.798	0	50	CFAA	
COC(=O)c1cc(Br)c(C(F)(F)F)cc1O	39951721	ZFAKQPQSRXDSBA-UHFFFAOYSA-N	299.042	2.960	0	50	CFAA	in-vitro
O=C(N[C@H]1C[C@H]1c1ccc(F)cc1)c1cc(C2CC2)[nH]n1	170596089	KGAAHMFUOHWZLE-JSGCOSHPSA-N	285.322	2.712	0	50	CFAA	
CCOc1ccccc1NC(=O)Nc1cnns1	170612392	VWIMQGGGIWNDCM-UHFFFAOYSA-N	264.310	2.581	0	50	CFAA	
CC[C@H](CO)NC(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1	279635773	CLTACLPMOJPRNQ-MRVWCRGKSA-N	296.798	2.656	0	50	CFAA	
O=C(Nc1ncc2c(n1)COC2)[C@@H]1C[C@@H]1C1CCCCC1	637739575	PXUKISFUVUHTPX-CHWSQXEVSA-N	287.363	2.662	0	50	CFAA	
O=C(N[C@H]1C[C@@H]1c1cccc(F)c1F)c1ccc[nH]1	584907119	WUMYRJJIVJHQAD-SKDRFNHKSA-N	262.259	2.579	0	50	CFAA	
CN1CC[C@@H]2CN(C(=O)CCCCc3ccccc3)C[C@@H]21	1074607401	XKWCOKPBTWACGP-SJORKVTESA-N	286.419	2.562	0	50	CFAA	
Cc1ccnc(NC(=O)c2csc(Cl)c2)n1	194672051	KECFGPDMSXMXHM-UHFFFAOYSA-N	253.714	2.752	0	50	CFAA	
Oc1ccc(CCN2CCCN(C3CCCC3)CC2)cc1	1529120043	RCBTUFQVIKGYOC-UHFFFAOYSA-N	288.435	2.885	0	50	CFAA	
COc1c(Cl)cccc1NC(=O)N1C[C@H](C)O[C@@H](C)C1	397276	YIMFMVDDKSPKCF-UWVGGRQHSA-N	298.770	2.990	0	50	CFAA	
CCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O	449439	OBONFSLYACUCAS-UHFFFAOYSA-N	260.289	2.632	0	50	CFAA	
CC1(C)CCc2nnc(Cc3ccccc3F)n2C1	1616038937	PJKAMBJMXZWPGO-UHFFFAOYSA-N	259.328	2.980	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1cccc(N(C)C)c1)C2	1775983351	WDAVNPYLKBBBFW-CJNGLKHVSA-N	258.365	2.625	0	50	CFAA	
CSCc1nnc2sc(-c3ccoc3C)nn12	1776111011	LMWXUCANOJTYNM-UHFFFAOYSA-N	266.351	2.617	0	50	CFAA	
CCCCCCOc1ccc(C2=NCCN2)c(O)c1	5418200	DAAHSGZFCJTVAW-UHFFFAOYSA-N	262.353	2.701	0	50	CFAA	
O=S(=O)(NCc1cccs1)c1ccc(Cl)s1	5769834	MBIORAZRRQUUTQ-UHFFFAOYSA-N	293.822	2.942	0	50	CFAA	
Cc1cc(C(=O)NC2CCCCC2)c2c(C)nn(C)c2n1	14814382	WKYXMTIMHXUFNQ-UHFFFAOYSA-N	286.379	2.648	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@H]2CC=CCC2)cc1	19607536	GYEFZEZEZZBQAP-INIZCTEOSA-N	272.392	2.721	0	50	CFAA	
Cc1ccccc1-c1noc([C@@H](C)NC(=O)C(C)C)n1	4998365	MRWJUDPZZNPQKL-LLVKDONJSA-N	273.336	2.878	0	50	CFAA	
Cc1cnc(NC(=O)Cc2ccc(F)cc2)s1	3560725	ZEBJKCSJNHDXGD-UHFFFAOYSA-N	250.298	2.772	0	50	CFAA	
Cc1nn(C)c2c1[C@H](NC1Cc3ccccc3C1)CCC2	1857670015	KXVDTUNJAATWHH-MRXNPFEDSA-N	281.403	2.863	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@H]1C[C@@]1(F)c1ccccc1	336278540	NAVTXMLJWVCOLM-IUODEOHRSA-N	273.311	2.850	0	50	CFAA	
CC(C)c1ccccc1Cn1nnc(-c2cscn2)n1	901594995	MHPJPMSEGBYTQI-UHFFFAOYSA-N	285.376	2.968	0	50	CFAA	
Cc1ccc(C)c(C(=O)N(C[C@H](C)C(=O)O)C2CC2)c1	237462384	YLRUGTCWKZUKSY-LBPRGKRZSA-N	275.348	2.629	0	50	CFAA	
O=C1CCCN1c1cccc(NCc2nccs2)c1	32523709	FTYWNDZBJBZKJB-UHFFFAOYSA-N	273.361	2.882	0	50	CFAA	
Clc1ccc(N2CCN([C@H]3CCSC3)CC2)cc1	55292515	VNXLJDWQUFOKTM-AWEZNQCLSA-N	282.840	2.968	0	50	CFAA	
Cc1sc(C)c(C=O)c1I	334212	NPZMWQSVSOCZKC-UHFFFAOYSA-N	266.103	2.782	0	50	CFAA	
NC[C@@H]1C[C@@H]1C(=O)N(Cc1ccccc1)C1CCCCC1	912488463	CVDAJDOTUIGYEL-RDJZCZTQSA-N	286.419	2.943	0	50	CFAA	
Cc1ccccc1OCc1nnc2n1C[C@@H](C)S2	104712	XAFUFPLEHHQOGE-SNVBAGLBSA-N	261.350	2.660	0	50	CFAA	
NC(=O)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12	4772586	SREBLZCTLHHLSG-UHFFFAOYSA-N	298.729	2.928	0	50	CFAA	
Cc1cc(Cl)ccc1Cn1cc(CC(C)(C)CO)nn1	900608605	XZPZPPKANHBZTN-UHFFFAOYSA-N	293.798	2.849	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc(OC)cc2OC)c1	61426	GRJUZJYIRMSYIJ-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
Clc1ccc2c(c1)c(-c1ccccc1)nc1nnnn12	189548	FIHDWRCZRZLYCR-UHFFFAOYSA-N	281.706	2.993	0	50	CFAA	
CCc1nccn1S(=O)(=O)c1ccc2ccccc2c1	297206	OIGDDPHJMWHAFW-UHFFFAOYSA-N	286.356	2.836	0	50	CFAA	
COC(=O)NCCOc1ccc(C(C)(C)C)cc1	3461618	IWRLQHGWNFGRCI-UHFFFAOYSA-N	251.326	2.719	0	50	CFAA	
CCOc1ccc(CNCc2ccncc2)cc1OC	4413606	MVWOKCKKKOGLIP-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
O=C(Nc1cccc(O)c1)c1cncc(Br)c1	4865621	MPCNKZBRKWIGNB-UHFFFAOYSA-N	293.120	2.802	0	50	CFAA	
Cc1ccsc1CN1CCN(c2ccccn2)CC1	4978358	SIAQFVIRDNTJBR-UHFFFAOYSA-N	273.405	2.774	0	50	CFAA	
Cc1cccc(CC(=O)NCc2ccc3c(c2)OCO3)c1	6731926	AQMKXJRHRYAYKH-UHFFFAOYSA-N	283.327	2.583	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)C[C@@H]1OCCc2ccccc21	115335789	QJWXFKQAQYFLFN-AWEZNQCLSA-N	285.347	2.669	0	50	CFAA	
CC(C)CCn1cc(C(=O)N(CC2CC2)C2CCC2)nn1	350438253	JQYNFLYSQIRDRS-UHFFFAOYSA-N	290.411	2.729	0	50	CFAA	
CCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1C	26031354	DCTQXUNKDGYAKA-UHFFFAOYSA-N	283.331	2.991	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2	101707337	LLOKTZVCQBGMFV-OSFYFWSMSA-N	279.405	2.790	0	50	CFAA	
ClC1=CC[C@@H]2CN(CCN3CCCC3)C[C@@H]2C1	22064021	QLOKZGCVMSPXQI-OLZOCXBDSA-N	254.805	2.547	0	50	CFAA	
CCN(CCOC)Cc1c[nH]c(-c2ccccc2)n1	20864020	NPOCJONUKIHYMP-UHFFFAOYSA-N	259.353	2.545	0	50	CFAA	
C[C@@H](Nc1nc(N(C)C)nc2c1CCCC2)c1cccnc1	65497547	REBLHVWKFXGPDH-GFCCVEGCSA-N	297.406	2.990	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2nc3ccc(F)cc3[nH]2)o1	32577532	BWFNQWTYANTCTE-UHFFFAOYSA-N	287.294	2.876	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2CC(c3ccccn3)C2)on1	72162706	BTLWSILITZDNFS-UHFFFAOYSA-N	285.347	2.508	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=O)C2=CCCCC2)C12CCOCC2	253419969	SZOIFUBRWDANEZ-CABCVRRESA-N	293.407	2.577	0	50	CFAA	
COC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1	34499890	XLCNUVWZZAARLI-OAHLLOKOSA-N	299.326	2.827	0	50	CFAA	
Cc1cccc(CN(C)Cc2cc(C3CC3)n[nH]2)n1	215821850	YZKNVRRBLZSNOE-UHFFFAOYSA-N	256.353	2.623	0	50	CFAA	
Cc1ccc([C@H]2CN(c3nnc(C)o3)CCO2)c(C)c1	367455607	IORREGQQNUZVGX-CQSZACIVSA-N	273.336	2.573	0	50	CFAA	
CCn1c(-c2c[nH]c(C(=O)OC)c2)nc2ccccc21	439523424	XMUPFJGPHYCWCF-UHFFFAOYSA-N	269.304	2.838	0	50	CFAA	
CCN(C(=O)c1cc(C2CC2)no1)c1cccnc1C	331524200	OFNSEDASWQBFMO-UHFFFAOYSA-N	271.320	2.922	0	50	CFAA	
Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O	71771436	DNOKGXCCUJYFHJ-UHFFFAOYSA-N	266.300	2.554	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	241965698	UVAUSNQMFWZRRF-OAGGEKHMSA-N	290.382	2.530	0	50	CFAA	
CCc1nc(CCNC(=O)[C@@H]2[C@H]3CCC[C@H]32)sc1C	239762163	CLASFIHFWFRBNM-YABSGUDNSA-N	278.421	2.719	0	50	CFAA	
COCc1cc(N2CCCCCCC2)n2nccc2n1	72430343	RCDURGQUHWKIIR-UHFFFAOYSA-N	274.368	2.646	0	50	CFAA	
CN1CC[C@@H]2[C@@H](CCCN2Cc2ncc(Cl)s2)C1	334152756	MTEYRVNMEJLEFB-WDEREUQCSA-N	285.844	2.713	0	50	CFAA	
CC(C)Cc1nc(C(=O)N2CC[C@@H](F)C2)cs1	334838029	DOHAAGKCYLXAFE-SECBINFHSA-N	256.346	2.526	0	50	CFAA	
COc1ccc(CCNc2nc(N)c3ccccc3n2)cc1	41146472	UWNXTXSGQUZQGX-UHFFFAOYSA-N	294.358	2.875	0	50	CFAA	biogenic
CCc1ccc(C(=O)NC[C@H](C)c2nc(C)cs2)[nH]1	426419895	COPLHOFSGLBSIK-VIFPVBQESA-N	277.393	2.876	0	50	CFAA	
CC(C)c1nnc([C@@H](C)NC(=O)c2cccn2C2CC2)o1	426477364	JHYJAZRLXCJSQD-SNVBAGLBSA-N	288.351	2.820	0	50	CFAA	
CSc1nc(-c2ccc([C@@H](C)N(C)C)cc2)cc(=N)[nH]1	426479808	UHCXBVKITDBLAF-SNVBAGLBSA-N	288.420	2.901	0	50	CFAA	
Cc1cc(C)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1	44296062	YTXNDRYCIWRWPG-ZDUSSCGKSA-N	293.363	2.824	0	50	CFAA	
COc1ccc2c(C(=O)N3CCCC3)cc(C)nc2c1	426701699	UKLCRIGYQYOTBM-UHFFFAOYSA-N	270.332	2.788	0	50	CFAA	
c1ccc(N2CCCC2)c(-c2nc([C@H]3CCOC3)no2)c1	96153976	FTYLYVRKBOFEAU-LBPRGKRZSA-N	285.347	2.841	0	50	CFAA	
CC(C)n1ccnc1[C@H]1CCCN(C(=O)C2CCC2)C1	95389517	BHAWDTUJHOODLH-AWEZNQCLSA-N	275.396	2.970	0	50	CFAA	
Cc1nc(C(=O)N2C[C@@H](C)Oc3ccccc32)c(C)o1	293875129	VCHFDOZGSOTROF-SECBINFHSA-N	272.304	2.719	0	50	CFAA	
C[C@@H](Oc1ccc(-c2ccccc2CN(C)C)cc1)C(N)=O	96138012	UULZXCSGKPIDTQ-CYBMUJFWSA-N	298.386	2.668	0	50	CFAA	
CC[C@]1(CO)CCCN(C(=O)c2ccc(CSC)o2)C1	92065787	QJAQWXKCBIASOF-HNNXBMFYSA-N	297.420	2.767	0	50	CFAA	
Cc1cc(Cl)c(NC(=O)C[C@H]2CCCC(=O)N2)cc1C	295926017	GVAWPXRTGWXFKX-LLVKDONJSA-N	294.782	2.954	0	50	CFAA	
O=C(O)c1cccc2c(Br)cncc12	253496127	IFSYAWNTGSZGTI-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
COCCOc1ccc(-c2cc(C)cnc2N)cc1	534635529	KECLDNREOMVMRT-UHFFFAOYSA-N	258.321	2.664	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)N(C)Cc2ccc(C)o2)[nH]1	534587182	ZOUHHCCLDVINOS-LLVKDONJSA-N	276.340	2.522	0	50	CFAA	
Cc1cccc(CC2(NC(=O)c3ccc(CO)cc3)CC2)c1	534584116	LXRHRWKZGOFKIC-UHFFFAOYSA-N	295.382	2.992	0	50	CFAA	
C[C@H](NC(=O)c1cnc2cnn(C)c2c1)C1=CCCCC1	1940197124	SUWQFZLHGALORY-NSHDSACASA-N	284.363	2.587	0	50	CFAA	
Cc1ccncc1CNCc1ccc2c(n1)CCC2	581593761	YLFNCIYAHNPTGY-UHFFFAOYSA-N	253.349	2.564	0	50	CFAA	
O=C(Nc1cnsc1)c1ccnc(NC2CCC2)c1	1875270969	DIHLKSVBGRRCEO-UHFFFAOYSA-N	274.349	2.755	0	50	CFAA	
Cc1nsc(C)c1C(=O)Nc1nc(CC2CC2)ns1	952964376	QKWNUXWDPADEKX-UHFFFAOYSA-N	294.405	2.816	0	50	CFAA	
C[C@](O)(CNC(=O)c1cccc2cc(O)ccc12)C1CCC1	1875306901	GCLWPLVZQSSDGM-SFHVURJKSA-N	299.370	2.826	0	50	CFAA	
CNc1nc(CN2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)cs1	72133231	GODJFCHMDPFNMV-NIFPGPBJSA-N	263.410	2.663	0	50	CFAA	
CCC1CCN(CCNc2nc(C)cnc2C)CC1	952979116	TYAFHNVOCQCLBE-UHFFFAOYSA-N	262.401	2.627	0	50	CFAA	
CC(C)(C)OC(=O)N1CCOc2cc(C(=O)O)ccc21	1535646171	KXUUHJXWGFMPTA-UHFFFAOYSA-N	279.292	2.519	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C2(C(=O)O)CCC2)CC1	1535631161	QAMLYELCHTVPGE-UHFFFAOYSA-N	283.368	2.888	0	50	CFAA	
CCn1cc([C@H](C)N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)cn1	248698956	FJYFVONCNYBCRZ-ZGKBOVNRSA-N	275.396	2.511	0	50	CFAA	
C1C[C@H]2CN(C3C4CC5CC(C4)CC3C5)CCN2C1	19637776	KWORYKSPKDSKKG-IKXAHOJESA-N	260.425	2.591	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N[C@H](C)c2cc(O)n[nH]2)CC(C)(C)C1	585131502	XMOKNSNJANRSSK-GMTAPVOTSA-N	279.384	2.755	0	50	CFAA	
C=CC(=O)N1C[C@@H](C)Cc2cc(OC)c(OC)cc2[C@H]1C	585141306	SMGFTSPAXKPVEE-NWDGAFQWSA-N	289.375	2.972	0	50	CFAA	
CO[C@](C)(C(=O)Nc1ccccn1)c1ccccc1F	170613612	DLDXSECGNYZWBZ-HNNXBMFYSA-N	274.295	2.721	0	50	CFAA	
CNC(=O)c1cccnc1NCc1cccc(OC(C)C)c1	742394548	SPUFUEBDXNCEJO-UHFFFAOYSA-N	299.374	2.841	0	50	CFAA	
CS(=O)(=O)c1cc(NC(=O)C2CC=CC2)ccc1Cl	191452028	AMQHDVSACRPNIR-UHFFFAOYSA-N	299.779	2.648	0	50	CFAA	
CCOc1ccc(NC(=O)N2CCSC[C@H](C)C2)cn1	192234713	QVGBCKHYHVQARI-LLVKDONJSA-N	295.408	2.697	0	50	CFAA	
CCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc2cc[nH]c2c1	194811254	ISAODFNLLQGXLJ-OAHLLOKOSA-N	299.374	2.898	0	50	CFAA	
Cc1cnc(CN2CCC[C@@H](C(=O)CC(C)C)C2)[nH]1	1506428252	OCBKUMOJWRMKSC-CYBMUJFWSA-N	263.385	2.545	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1C	513608	KSMQSABYZMSTDB-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
Cc1cc(-c2cnc3cccc(F)c3c2)c(O)nn1	1875242781	BCDHJXALHPVDBL-UHFFFAOYSA-N	255.252	2.845	0	50	CFAA	
S=C(c1ccc2c(c1)OCO2)N1CCCCCC1	611488	DABLROLMJGOBHU-UHFFFAOYSA-N	263.362	2.967	0	50	CFAA	
Cc1ccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)cc1	1704278131	ACBHYBSRXXOGQE-WNKDZCFJSA-N	259.393	2.976	0	50	CFAA	
CN1CCC(SCC(=O)c2ccc(F)cc2)CC1	392274	STCNGVIIGTXITE-UHFFFAOYSA-N	267.369	2.836	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)n2ccnc2C(C)C)c1	434149	JLYHXUGXYYONRW-UHFFFAOYSA-N	278.377	2.860	0	50	CFAA	
CCN(C(=O)c1nn(C)cc1C)[C@H]1CCCc2cccnc21	1615038181	JJEKJJUJWNCBKV-AWEZNQCLSA-N	298.390	2.663	0	50	CFAA	
CC(C)NS(=O)(=O)Cc1ccc(Cl)cc1Cl	12382646	ZXLXTVHDKOMGIY-UHFFFAOYSA-N	282.192	2.821	0	50	CFAA	
COc1ccc(NC(=S)NCc2ccco2)c(OC)c1	13468635	JOKHEFGYMPDCEN-UHFFFAOYSA-N	292.360	2.783	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H](C)O1	16605666	HDHCPZMQYTZELD-YUMQZZPRSA-N	259.758	2.651	0	50	CFAA	
CC(C)C(=O)Nc1nnc(COc2ccccc2)s1	17207781	MPDCVQMQEBCYHC-UHFFFAOYSA-N	277.349	2.712	0	50	CFAA	
O=C(NCc1cnoc1-c1ccc(F)cc1)c1ccncc1	169751129	OXVIZIVTIRYTOY-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
CC[C@H](NC(=O)Cc1ccsc1)c1ccncc1	158342954	YKZRBMDYJDPMLT-ZDUSSCGKSA-N	260.362	2.953	0	50	CFAA	
O=C(NCCCOC1CCCCC1)c1cncc(F)c1	164535464	OQHXIRKSCWKMFE-UHFFFAOYSA-N	280.343	2.690	0	50	CFAA	
CNC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1	6743718	IILFNPFVWQNGKI-LBPRGKRZSA-N	255.317	2.867	0	50	CFAA	
CCCOc1ccccc1Cn1cnc2cc[nH]c2c1=O	1857695440	JVKPVJWUZFSNFW-UHFFFAOYSA-N	283.331	2.562	0	50	CFAA	
CC(C)[C@H]1CN(c2cc(N)ncn2)C[C@@H](c2ccccc2)O1	1875241531	FDBHDDQGPWDCJS-CABCVRRESA-N	298.390	2.661	0	50	CFAA	
Cn1ccc2c(-c3ccc([C@H]4CNC(=O)C4)cc3)ccnc21	1875246831	BHSSXGLBHBPNGH-CQSZACIVSA-N	291.354	2.844	0	50	CFAA	
Cc1cc(C)c2c(NC(=O)C[C@@H]3C=CCC3)n[nH]c2n1	1875250178	DKIJFYWIBFYZBP-LLVKDONJSA-N	270.336	2.870	0	50	CFAA	
COc1cc(O)c(C(=O)Cc2ccccc2)c(OC)c1	58166	NIWDJRBUBVCKAV-UHFFFAOYSA-N	272.300	2.835	0	50	CFAA	in-vitro
C[C@H](C(=O)N1CCC[C@@H]1C(=O)O)c1ccc(Cl)s1	237408078	ULUCRQZFPDAONN-JGVFFNPUSA-N	287.768	2.581	0	50	CFAA	
O=C(c1cc2cnccc2[nH]1)N1CCCC2(CCOCC2)C1	933497919	DCLRVZLVTQERNV-UHFFFAOYSA-N	299.374	2.596	0	50	CFAA	
CCOC(=O)c1cccc(NC(=O)c2ccncc2)c1	119485	USUGIQYFHNNYRV-UHFFFAOYSA-N	270.288	2.511	0	50	CFAA	
Cc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1	143499719	SWJFFPIBOQVDTN-UHFFFAOYSA-N	265.357	2.764	0	50	CFAA	
CCCCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1	2879774	BKUHVGXETQGPBV-HNNXBMFYSA-N	277.364	2.774	0	50	CFAA	
CCNC(=O)c1ccc(NCc2cc(C)ns2)cc1	404477871	TZKPVYAHVJPKPU-UHFFFAOYSA-N	275.377	2.813	0	50	CFAA	
Cc1nc2c([nH]1)[C@H](NC(=O)/C=C/C1CCC1)CCC2	2325810230	DFANSJAMYPXFGY-MMQHEFTJSA-N	259.353	2.568	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2nccs2)cc1	124059	KHJCRZUGPRSEEE-UHFFFAOYSA-N	262.334	2.723	0	50	CFAA	
CCC(CC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O	193920	CHPFDGQCKZEMJH-UHFFFAOYSA-N	295.335	2.777	0	50	CFAA	biogenic
CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3	258974	ANJOUZVZTPJDCQ-UHFFFAOYSA-N	252.364	2.629	0	50	CFAA	
Cc1c(-c2cc(C(=O)O)c3ccccc3n2)cnn1C	2537740	HIAGTHWYOVNDNJ-UHFFFAOYSA-N	267.288	2.642	0	50	CFAA	
COCCc1nnc2n1CC[C@H](c1ccccc1)CC2	2356143339	DBGMJRVGUWDULK-CQSZACIVSA-N	271.364	2.587	0	50	CFAA	
Cc1nc(C)c(CN=c2nc(C)c(C)c(C)[nH]2)s1	2356170086	UJLBRUKCIPUPCO-UHFFFAOYSA-N	262.382	2.509	0	50	CFAA	
NC(=S)N(Cc1ccccc1)Cc1ccccc1	4298863	AZFCIWCWYTUZRC-UHFFFAOYSA-N	256.374	2.932	0	50	CFAA	
CC(C)(C)NS(=O)(=O)Cc1ccccc1Cl	4740637	ZTFXDTVRDLPKPI-UHFFFAOYSA-N	261.774	2.558	0	50	CFAA	
Clc1ccc(/C=C/CNCC2CCNCC2)cc1	10434743	JBTHCCPSXGBYQZ-OWOJBTEDSA-N	264.800	2.942	0	50	CFAA	
Cc1cnc(N2CCC[C@H]2C[C@H](C)O)c(Br)c1	225491516	SXPLJQIKGXRKDD-QWRGUYRKSA-N	299.212	2.892	0	50	CFAA	
COc1cccc(CCCNc2ncnc3oncc23)c1	225503994	YHXQYAHUFCHJTO-UHFFFAOYSA-N	284.319	2.671	0	50	CFAA	
C[C@H]1CC[C@H](C)N1C(=O)C(=O)Nc1ccc2[nH]ccc2c1	134287526	BLAJNPDMQMQQFP-QWRGUYRKSA-N	285.347	2.506	0	50	CFAA	
c1ccc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1	101564388	MVECBLIDFXQFDF-ZOBUZTSGSA-N	256.393	2.997	0	50	CFAA	
O=C(CO)Nc1ccccc1OCCCc1ccccc1	55344523	SHQCMBMCJYRCSS-UHFFFAOYSA-N	285.343	2.629	0	50	CFAA	
O=C1c2ccccc2[C@@H]2[C@H]3CCCC[C@@]3(O)CCN12	22018159	UGKDUINDIBUDHM-IIAWOOMASA-N	257.333	2.509	0	50	CFAA	
Nc1ccnc(C(F)(F)F)c1C(=O)c1ccccc1	22001774	KJDWEDCXDHPTEP-UHFFFAOYSA-N	266.222	2.914	0	50	CFAA	
CC(C)(C)c1cc(Cl)ccc1OCCCNCCN	20118581	PFPMWHTUZAPYDW-UHFFFAOYSA-N	284.831	2.955	0	50	CFAA	
NC(=O)N1c2ccccc2CC(=O)c2ccccc21	4724	CTRLABGOLIVAIY-UHFFFAOYSA-N	252.273	2.642	0	50	CFAA	biogenic,fda
C[C@@H](Cc1ccccc1F)NC1CCC(O)CC1	216723	SBLKPLDMCRTSKP-XGNXJENSSA-N	251.345	2.650	0	50	CFAA	
CC(C)(C)NC(=S)NCCc1c[nH]c2ccccc12	2582289	MZCZDHNBJCIRBF-UHFFFAOYSA-N	275.421	2.973	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2cnn(C(C)C)c2)C1	216546503	MPHSGIBKARPHGJ-HNNXBMFYSA-N	265.401	2.855	0	50	CFAA	
Cc1ccccc1-c1ncc(-c2nnc3cnccn23)cn1	32520392	OOYYOPBAUDSPNL-UHFFFAOYSA-N	288.314	2.557	0	50	CFAA	
CCOc1ccccc1C(=O)N1CC(C)(C)OC[C@@H]1C	489641026	CABUZRICMRLGEL-LBPRGKRZSA-N	277.364	2.725	0	50	CFAA	
CCn1cc(CN(C)Cc2c(OC)ccc(F)c2F)cn1	215426781	RJSQIBZNIYLCIS-UHFFFAOYSA-N	295.333	2.822	0	50	CFAA	
CCn1nc(-c2ccccc2)c(Cl)c1C(=O)O	216627751	XBFQYOZVWQEDCR-UHFFFAOYSA-N	250.685	2.922	0	50	CFAA	
Cn1cc(N[C@H]2CCCSC2)c(-c2ccccn2)n1	371804317	WJWJHOBFXRRKKC-NSHDSACASA-N	274.393	2.790	0	50	CFAA	
CC(C)c1ccc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)c(=O)[nH]1	77356124	VQLUYFNKHWKYNT-HUBLWGQQSA-N	288.391	2.807	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)C[C@H]1CCCc2ccccc21	238067960	JMPOYQAHIQWMTL-HIFRSBDPSA-N	287.359	2.572	0	50	CFAA	
FC(F)(F)CCc1ccnc(NCc2cccnc2)n1	71404091	XGTASAOXQPZJKY-UHFFFAOYSA-N	282.269	2.979	0	50	CFAA	
O=C(Nc1ccccc1O)c1cnc2ccccc2n1	40449830	WWDCUHVNQPXTSA-UHFFFAOYSA-N	265.272	2.588	0	50	CFAA	
CC1(CC(F)(F)F)CN(Cc2cscn2)C1	459643060	TZOIXJCHUWROOS-UHFFFAOYSA-N	250.289	2.917	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](C)CN2CCn2ccnc2)c1	241316691	LUBNCXLQDUSJGG-RHSMWYFYSA-N	285.391	2.975	0	50	CFAA	
Nc1cccc(-c2n[nH]c(-c3ccc(F)cc3)n2)c1	40162952	CAFVROPNTAXCBO-UHFFFAOYSA-N	254.268	2.860	0	50	CFAA	
Clc1ccc(N2CCOCC2)c(Br)c1	133492480	HGZHAHONVGMGHO-UHFFFAOYSA-N	276.561	2.939	0	50	CFAA	
CSCCC(=O)N[C@H](C)c1ccc2c(c1)OCCCO2	223379916	IVFWONKDNQGYMO-LLVKDONJSA-N	295.404	2.778	0	50	CFAA	
O=C(CCc1ccoc1)N1CCCC[C@@H]1c1ncc[nH]1	177630128	WPZVOQDTMFYFTH-CYBMUJFWSA-N	273.336	2.689	0	50	CFAA	
Cn1cc(CCN(Cc2ccc(F)cc2F)C2CC2)cn1	265567548	GTPSBSSKRLQSQX-UHFFFAOYSA-N	291.345	2.905	0	50	CFAA	
CC(C)(C)C[C@H](Nc1ncncn1)c1cccnc1	220282688	MLWZVTPWJLFDEK-LBPRGKRZSA-N	257.341	2.856	0	50	CFAA	
CC(C)c1nccn1[C@H](C)C(=O)N1CC(c2cccnc2)C1	95528296	VMXGJJRUSSWMQH-CYBMUJFWSA-N	298.390	2.589	0	50	CFAA	
CCOc1cccc(-c2cc(N3CCCC3)nc(N)n2)c1	97655326	MMACKBDDWWPDBY-UHFFFAOYSA-N	284.363	2.725	0	50	CFAA	
CC(=O)c1cc(CN2CC(n3nc(C)cc3C)C2)cs1	97156018	ZSNLLRKYILPCIB-UHFFFAOYSA-N	289.404	2.821	0	50	CFAA	
COC(=O)N1CCC[C@]2(CCC(=O)N(CCC(C)C)C2)C1	91474480	XEVFYGOWBPWOAH-MRXNPFEDSA-N	296.411	2.504	0	50	CFAA	
CC[C@H](c1ncnn1C1CCCCC1)n1cccn1	91505296	OQZSJTNPOXYAMM-CYBMUJFWSA-N	259.357	2.979	0	50	CFAA	
O=C(Nc1nc2ccccc2s1)N1CC2(CCOC2)C1	296403654	UMCKZWFSUBMLJZ-UHFFFAOYSA-N	289.360	2.551	0	50	CFAA	
O=C(NCc1nc2ccccc2n1C1CC1)N1CCCC1	184811076	JCWMAQDRIWWQFZ-UHFFFAOYSA-N	284.363	2.677	0	50	CFAA	
COC(=O)C1=C(C(=O)OC)[C@H](C)C2=C([C@H]3CC[C@H]2C3)[C@@H]1C	254625318	SVOKJQCCJCWROF-VLEAKVRGSA-N	290.359	2.641	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2cscn2)s1	534646598	OAQMKGOAEJOZSL-UHFFFAOYSA-N	281.406	2.791	0	50	CFAA	
O=C(c1ccoc1)N1CCCN(C[C@H]2CC=CCC2)CC1	371412767	XXULMRJVERPVCN-HNNXBMFYSA-N	288.391	2.784	0	50	CFAA	
Cc1nc(CNc2cc([C@@H]3CCOC3)ncn2)sc1C	299762724	XHEDTDVCIULBAX-LLVKDONJSA-N	290.392	2.666	0	50	CFAA	
C[C@@H]1c2cc(F)ccc2CCN1CCn1cccn1	299762577	NVMIAADEWWJNAP-GFCCVEGCSA-N	259.328	2.642	0	50	CFAA	
CC[C@@H](NC(=O)N1CCC(F)CC1)c1ccc(O)cc1	584893224	QLNMALDVELSSKZ-CQSZACIVSA-N	280.343	2.987	0	50	CFAA	
CCN1CCC[C@H]1CN1CC(Oc2ccc(C)cc2)C1	670460704	HHAIPRFVZQSIRT-HNNXBMFYSA-N	274.408	2.542	0	50	CFAA	
CCCO[C@@H]1CCCN(C[C@](C)(O)C(F)(F)F)CC1	242156012	WVBLTBAGBRACKT-NEPJUHHUSA-N	283.334	2.581	0	50	CFAA	
CC(C)c1ccccc1C(=O)N1CCc2ncncc2C1	894033535	HVVAIALFNOLYHM-UHFFFAOYSA-N	281.359	2.799	0	50	CFAA	
Oc1ccc(-c2csc(-c3cc[nH]n3)n2)c(O)c1	1319555700	RAHMDBRPEQCUGH-UHFFFAOYSA-N	259.290	2.611	0	50	CFAA	
CCC[C@H]1C[C@H]1NC(=O)NC[C@H]1CCO[C@@H]1C(C)C	408474187	JCFQPGDXEQTWFV-REWJHTLYSA-N	268.401	2.535	0	50	CFAA	
COc1cc(-c2noc([C@@H](C)c3c(C)n[nH]c3C)n2)ccn1	170085019	GUCHWNGTTMHSMF-QMMMGPOBSA-N	299.334	2.632	0	50	CFAA	
CN(C(=O)[C@@H](CN)c1ccccc1)c1ccc(F)c(F)c1	170048818	AXOHYDMSNUTFTR-ZDUSSCGKSA-N	290.313	2.670	0	50	CFAA	
C[C@@H](Nc1nnc(C(F)F)o1)c1cccc(O)c1	278792866	XKXDGAYGTPSUII-ZCFIWIBFSA-N	255.224	2.886	0	50	CFAA	
O=C(Nc1ccc(OC2CCCC2)nc1)[C@@H]1CCCOC1	170802717	OZLNEDWSBOGFGY-GFCCVEGCSA-N	290.363	2.768	0	50	CFAA	
COC(C)(C)CC(=O)N[C@@H](CF)c1ccc(F)cc1	634532964	YBEDLHGAFLLSDM-LBPRGKRZSA-N	271.307	2.768	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)Cc2ccn(CC)n2)C1	585090124	VRDZIUOKKRXDKS-CQSZACIVSA-N	295.452	2.580	0	50	CFAA	
CCc1cccc(OC[C@H](O)Cn2nc(C)cc2C)c1	191384576	LUGJBEBSXWLSQL-OAHLLOKOSA-N	274.364	2.502	0	50	CFAA	
CCCN(CCn1cc(Cl)cn1)Cc1ccncc1	1506416607	XJLKCGJLQRXIMC-UHFFFAOYSA-N	278.787	2.844	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)NCc2ccco2)cc1	610905	XESZUXOLDZYSKF-UHFFFAOYSA-N	288.303	2.778	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cccnc2N(C)C)s1	1875244131	OAVOZRFCBFDNKT-UHFFFAOYSA-N	275.377	2.578	0	50	CFAA	
Oc1ccc(Cl)cc1I	16123561	JKPLMQJLGBBFLO-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	in-vitro
Nc1nccc2c1cnc1c(-c3ccccc3)cnn12	1848443007	RQEALMUPIVWWEZ-UHFFFAOYSA-N	261.288	2.527	0	50	CFAA	
CSCc1nnc2sc(-c3ccc(F)cc3)nn12	1772491368	GIPGDTAUFPJWNQ-UHFFFAOYSA-N	280.353	2.855	0	50	CFAA	
Cc1ccc(-c2n[nH]cc2CNC(C)(C)CO)cc1C	12306031	YFRFUESOBCUPHH-UHFFFAOYSA-N	273.380	2.554	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)s2)CC1	19093571	OHGKLOGHIWWLSX-UHFFFAOYSA-N	296.392	2.618	0	50	CFAA	
CCCc1cc(C(=O)Nc2cc(C)ccc2O)no1	3908943	HKOLXRFXVWGABV-UHFFFAOYSA-N	260.293	2.893	0	50	CFAA	
Cc1nc(C)c(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)o1	1857680285	JRRFCUXMFKADJX-XQQFMLRXSA-N	262.353	2.848	0	50	CFAA	
c1cncc(-c2nccn2[C@H]2CCOC3(CCOCC3)C2)c1	1857737303	GUPAYVJVMQJUKV-HNNXBMFYSA-N	299.374	2.846	0	50	CFAA	
CC(=O)N(Cc1cccc(OC[C@H]2CCOC2)c1)C1CC1	14989451	PQAJGYYGEFXUIT-HNNXBMFYSA-N	289.375	2.613	0	50	CFAA	
C[C@H](CN(C)C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)C(=O)O	237558888	AXBQFCILQZAJHF-YUSALJHKSA-N	295.766	2.623	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1Cc1cc(F)cc2cccnc12	344174481	QFRKYEZFSXGZTO-STQMWFEESA-N	288.366	2.967	0	50	CFAA	
C[C@@H](N[C@@H]1CC(C)(C)CCc2ccccc21)c1nnnn1C	253429977	VGDUDXCXUMJDQE-IUODEOHRSA-N	299.422	2.965	0	50	CFAA	
O=C(NCC1(c2ccc(F)cc2Cl)CC1)[C@H]1CCOC1	156637587	VNLOTCMIDSNHIJ-JTQLQIEISA-N	297.757	2.663	0	50	CFAA	
C[C@@H]1CCCCN1NC(=O)c1cn(C)nc1-c1ccccc1	912149254	VCEAUHUPXAAGFK-CYBMUJFWSA-N	298.390	2.606	0	50	CFAA	
O=C(Nc1ccc2ccccc2c1)N1CC[C@@H]2CNC[C@@H]21	841003661	ZFRHICIWZZTEMA-ZBFHGGJFSA-N	281.359	2.665	0	50	CFAA	
O=C(CN1CCc2ccccc21)NC1CCCCCC1	13322971	ZEZVSUVUXRUURY-UHFFFAOYSA-N	272.392	2.888	0	50	CFAA	
Cc1cccc(CCNC(=O)NC2CCCCC2)n1	280065473	UUSNCNPDCMPPLK-UHFFFAOYSA-N	261.369	2.564	0	50	CFAA	
Cc1ccc(C(=O)NCCOCC(F)(F)F)cc1Cl	4779438	BKRBIVXDSJZYTI-UHFFFAOYSA-N	295.688	2.957	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H](C(F)(F)F)C1	216308048	FZQHRSMRHOQSOY-YUMQZZPRSA-N	297.273	2.507	0	50	CFAA	
O=C(Nc1ccc(C(=O)O)cc1)Oc1ccccc1	3109871	VIMFAZIYCUICPH-UHFFFAOYSA-N	257.245	2.996	0	50	CFAA	
CCOCCNC(=O)[C@H](C)Sc1ccc(C)cc1	53959964	HSEZSUIAXAININ-LBPRGKRZSA-N	267.394	2.628	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2ccc(F)cc2F)CC1=O	8270307	IPPXHKXPLWIHNO-JTQLQIEISA-N	296.317	2.552	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@H](c2ccccc2)C[C@@H]1C	172095743	FDSFWEHYLAUGCZ-BLLLJJGKSA-N	297.402	2.974	0	50	CFAA	
COC(=O)[C@]12c3ccccc3[C@@H]3c4ccccc4[C@H]1[C@H]32	101144283	UEWLGIRFRBRYDT-NBOOPKSLSA-N	262.308	2.970	0	50	CFAA	
Cc1ccnc(S[C@H](C)C(=O)NC2CCCCC2)n1	9594899	AALKEUFHTKDITL-LLVKDONJSA-N	279.409	2.715	0	50	CFAA	
Cc1c(Cl)cccc1N1C(=O)C[C@@H]([C@H]2CCCO2)C1=O	100657639	GLTQZEPCDDBIPZ-GXFFZTMASA-N	293.750	2.707	0	50	CFAA	
C[C@@H]1CN2CCC[C@H]2CN1C(=O)Nc1ccc(F)c(F)c1	247347383	OPVYHCXHJDUILO-PWSUYJOCSA-N	295.333	2.665	0	50	CFAA	
Cc1ccccc1-c1cc2nc3c(c(O)n2n1)CCC3	103904329	GEQXMJKGUSHSIS-UHFFFAOYSA-N	265.316	2.899	0	50	CFAA	
COc1ccc(F)c(-c2cnc(-n3cnnc3)cc2C)c1	67713595	XHVUUIVMWMEIPU-UHFFFAOYSA-N	284.294	2.785	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(=NCCCc2ccccn2)[nH]1	347408301	FFKTXFVPZRDRNO-UHFFFAOYSA-N	296.296	2.665	0	50	CFAA	
O[C@H](c1ccccc1)[C@@H](CN1CCOCC1)c1ccccc1	20791742	MLWIPELGYZQEMS-RBUKOAKNSA-N	297.398	2.836	0	50	CFAA	
Cc1c(NC(=S)NN)ccc(Br)c1Cl	67800273	UPMSEDHDCBCAFY-UHFFFAOYSA-N	294.605	2.571	0	50	CFAA	
Cc1ccc2nc(-c3nc(-c4ccccn4)no3)cn2c1	20599448	FSWFKAYYRWWQEK-UHFFFAOYSA-N	277.287	2.755	0	50	CFAA	
COc1cccc(CN[C@@H]2COc3ccccc3C2)c1OC	20453362	ZFGKVZCGFVCFQW-HNNXBMFYSA-N	299.370	2.797	0	50	CFAA	
C[C@H](c1cn2ccsc2n1)N1Cc2ncccc2C1=O	65371102	IQPDESJWWFARAR-SECBINFHSA-N	284.344	2.508	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)N1CCc2ccccc21	2768061	LYDVHDIPMOWUCB-UHFFFAOYSA-N	275.739	2.759	0	50	CFAA	
O=C(Cn1ncc2c1CCCC2)N1CCCc2ccccc21	122592406	BKLVJMQISQCQTJ-UHFFFAOYSA-N	295.386	2.741	0	50	CFAA	
Cc1cccc(/C=C/C(=O)N2CCC[C@@H]([C@H](C)N)C2)c1	156535196	AZQDOYMMIVLFEW-FNHJVCLDSA-N	272.392	2.594	0	50	CFAA	
CCc1onc(C)c1[C@@H]1CCCN1C(=O)NC(C)C	33270667	KHXDSYBOZJUDRY-NSHDSACASA-N	265.357	2.800	0	50	CFAA	
CCOC(=O)C1(CC)CCN(C(=O)OC(C)(C)C)CC1	42684183	JLXSBKSGHPCYMR-UHFFFAOYSA-N	285.384	2.977	0	50	CFAA	in-vitro
Cc1cnn(CCCN2CCC[C@H]2c2ccccn2)c1	72171393	HHMFXRSOLUEIEL-INIZCTEOSA-N	270.380	2.814	0	50	CFAA	
CC(C)(C)NC(=O)N1CC2(CCC2)[C@@H]1[C@H]1CCCO1	334681052	CBKDZHLVVUNQBI-NEPJUHHUSA-N	266.385	2.528	0	50	CFAA	
CSCCC(=O)NCCCc1nc2cc(F)ccc2[nH]1	220740111	OKZSXZMIWJKJLP-UHFFFAOYSA-N	295.383	2.504	0	50	CFAA	
O=C(O)c1cccc(I)c1Cl	87489298	RHDAGVGRAVWMOP-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	
Cc1cnn([C@@H]2CCN(C(=O)c3ccc(Cl)o3)C2)c1	290612746	FFKFGXHELVWRGJ-SNVBAGLBSA-N	279.727	2.525	0	50	CFAA	
CC(=O)N1CCCc2cc(C[C@@H]3CCCO3)ccc21	91505275	OAEGOBSWVDUVCF-HNNXBMFYSA-N	259.349	2.707	0	50	CFAA	
CC[C@H](O)Cn1nc(CC2CC2)nc1-c1cc(C)oc1C	95518943	INUJWQDLXRNOTO-ZDUSSCGKSA-N	289.379	2.878	0	50	CFAA	
CN1CCN(Cc2ccc(C3=CCCCC3)nc2)CC1	97602509	HSQCBMOFVDYTHP-UHFFFAOYSA-N	271.408	2.786	0	50	CFAA	
CCn1nc([C@@H]2CCOC2)nc1CCc1ccccc1F	96136017	VDXPRUAZIAAKEY-CYBMUJFWSA-N	289.354	2.726	0	50	CFAA	
COc1cnc(CN(C)[C@@H](C)c2ccccc2)cc1O	244735028	NRTPTTSILSNMJH-LBPRGKRZSA-N	272.348	2.989	0	50	CFAA	
C[C@H]1CN(Cc2cncn2Cc2ccccc2)CCCO1	244858676	VQDGQFMWHIMKKD-HNNXBMFYSA-N	285.391	2.542	0	50	CFAA	
N[C@H]1Cc2ccccc2N(Cc2cncc(Cl)c2)C1	621776639	QQRARRGOIQYROQ-AWEZNQCLSA-N	273.767	2.625	0	50	CFAA	
CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	247193183	MMWLFCQGGQQWAX-QNSZCRRISA-N	277.408	2.742	0	50	CFAA	
COC(=O)c1cc(Cl)c(Br)cc1O	259987303	HBLLQAAMTGHSNF-UHFFFAOYSA-N	265.490	2.595	0	50	CFAA	
Oc1cccc(-c2nccn2[C@@H]2CCCNC2)c1Cl	1940193672	FENZXUSERHYLNW-SNVBAGLBSA-N	277.755	2.834	0	50	CFAA	
C1CCCC(CN[C@@H]2CCSC2)(N2CCOCC2)CC1	584892599	KOTBBAZJMBNUJG-OAHLLOKOSA-N	298.496	2.507	0	50	CFAA	
O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CC=CC1	585137085	HMRUMYCTXMEBJV-VHSXEESVSA-N	262.275	2.689	0	50	CFAA	
C[C@H](NS(=O)(=O)N1CCCCCC1)C1=CCCCC1	670457946	ZSHXPADKPCIAAZ-ZDUSSCGKSA-N	286.441	2.586	0	50	CFAA	
CC(C)Oc1ccccc1OCCN(C)C[C@@H]1CCOC1	670465638	GDEFRVRVXDDVFD-HNNXBMFYSA-N	293.407	2.821	0	50	CFAA	
CC(C)[C@H](O)CN[C@H](C)c1ccc(-n2cccn2)cc1	268929927	QRPIGJCVQJWPON-CZUORRHYSA-N	273.380	2.540	0	50	CFAA	
CC[C@@H]1COCC[C@@H]1Nc1cccc(NC(C)=O)c1	952880228	DFEASGQIKWRTLB-DOMZBBRYSA-N	262.353	2.872	0	50	CFAA	
Cc1cnccc1N1CCc2cc(O)cc(F)c2C1	1875295440	YBWANCOBXFMJHB-UHFFFAOYSA-N	258.296	2.797	0	50	CFAA	
CCCCc1nc(-c2cnn3ccncc23)n(CCC)n1	1875348983	JJJVNBKBENQMJA-UHFFFAOYSA-N	284.367	2.740	0	50	CFAA	
O=C(/C=C/c1ccccc1)NCCn1ccc(C2CC2)n1	1775991955	PULPFVHCVZIHOO-RMKNXTFCSA-N	281.359	2.590	0	50	CFAA	
C[C@@H]1CC(C)(C)N(C(=O)CCn2ccnn2)c2ccccc21	272263067	JLPJAQKUMKKZDP-CYBMUJFWSA-N	298.390	2.987	0	50	CFAA	
CC(C)[C@H](C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1)c1ccccc1	222175047	ZDWNSPRXYCIKER-KFWWJZLASA-N	289.375	2.796	0	50	CFAA	
CC(C)[C@@H](C(=O)N1CC(c2cccc(Cl)c2)C1)N(C)C	412388389	OXDMCPFDNSEKJV-HNNXBMFYSA-N	294.826	2.852	0	50	CFAA	
O=C(Nc1cccc2c(O)nccc12)N1CCSCC1	585119827	WIOOQHKKNMXXCO-UHFFFAOYSA-N	289.360	2.521	0	50	CFAA	
FC(F)(F)c1cc(C2CC2)n(C[C@H]2CCCO2)n1	634598277	HSISCVMACSHJNX-SECBINFHSA-N	260.259	2.958	0	50	CFAA	
Clc1ccc(Cl)c([C@H]2NCCc3[nH]cnc32)c1	65371766	ZFUQCDQESDFAIC-LLVKDONJSA-N	268.147	2.952	0	50	CFAA	
COc1cc(C)nc(N2CCC[C@H](Nc3ccccc3)C2)n1	675449412	SDFDUAQZYLINDJ-HNNXBMFYSA-N	298.390	2.875	0	50	CFAA	
OC[C@H](O)CSCc1ccc(Cl)cc1Cl	86660515	CUJSOTGGUJTDAB-VIFPVBQESA-N	267.177	2.580	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cnc2ccnn2c1C	1506411367	RFLZZBXUJSIJOT-ZDUSSCGKSA-N	284.363	2.609	0	50	CFAA	
CCCCNS(=O)(=O)c1ccc(Br)cc1	4369058	OCBNPAKWHULHRB-UHFFFAOYSA-N	292.198	2.528	0	50	CFAA	in-vitro
CC(C)OCCCNC(=S)Nc1ccccc1	5041437	UHMSRUARJQNEJT-UHFFFAOYSA-N	252.383	2.788	0	50	CFAA	
CCN(CC)S(=O)(=O)c1cc(Cl)c(C)cc1OC	384648	ADSWHDRVXNIQAT-UHFFFAOYSA-N	291.800	2.688	0	50	CFAA	
CS(=O)(=O)Nc1ccc(Nc2ccccc2)cc1	408006	ONPUQJGXIGFCMO-UHFFFAOYSA-N	262.334	2.802	0	50	CFAA	
C[C@H](O)C[C@@H]1CCCN1C(=O)c1ccc2cccc(O)c2c1	1615552178	SVSKXQBAWLDBND-WFASDCNBSA-N	299.370	2.921	0	50	CFAA	
O=C(NC(=S)Nc1ccccn1)c1cccc(Cl)c1	452105	QSPJLZHKVTWKTK-UHFFFAOYSA-N	291.763	2.862	0	50	CFAA	
Oc1ccc(Cc2nnc3n2C[C@@H](c2ccccc2)C3)cc1	1775983032	RDCXDGCMXLTPQF-HNNXBMFYSA-N	291.354	2.914	0	50	CFAA	
CN1CCC[C@@H](OC(=O)c2ccccc2Br)C1	5445313	MTBWTESSKIGQPL-SNVBAGLBSA-N	298.180	2.700	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)Cc2ccccc2C)cc1	14562363	KRDSXKZJHOJZHB-UHFFFAOYSA-N	296.370	2.926	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1	19943726	AFUDTGODXPACMA-CYBMUJFWSA-N	297.420	2.896	0	50	CFAA	
O=C1Nc2cc(F)c(Br)cc2N2CCCC[C@H]12	158822387	DLEQFWNSDFUFER-SNVBAGLBSA-N	299.143	2.899	0	50	CFAA	
O=C1c2ccccc2C(=O)N1C/C=C/c1ccccc1	500074	AUDPOCGNHFKZBR-RMKNXTFCSA-N	263.296	2.996	0	50	CFAA	
CCN1CC[C@H](n2ccnc2-c2ccc(NC(C)=O)cc2)C1	1857733653	SPOSGYVQONSXSR-INIZCTEOSA-N	298.390	2.775	0	50	CFAA	
CCc1cccc(C)c1NS(=O)(=O)C[C@@H]1CCCCO1	110095898	IHNUCBWEIIFSDX-AWEZNQCLSA-N	297.420	2.868	0	50	CFAA	
CCOc1ccc(-c2cn(CC[C@H]3CCCO3)nn2)cc1	641097898	RWNRDMWBLAYTTK-CQSZACIVSA-N	287.363	2.913	0	50	CFAA	
COCC1CCN(C(=O)Nc2c(C)noc2C2CC2)CC1	129155259	QUMFGTZLGLRYCV-UHFFFAOYSA-N	293.367	2.751	0	50	CFAA	
Cc1ccc(C(C)C)c(OCc2nnc3n2CCOC3)c1	340594565	JVPDRCWNYJVYOF-UHFFFAOYSA-N	287.363	2.819	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)CN2Cc1c[nH]nc1-c1ccccc1	248143319	QWBNLTFOEPENQV-PBHICJAKSA-N	296.418	2.603	0	50	CFAA	
CCc1cnc(NCC2(N(C)C)CCCCC2)nc1	95376750	FVZJGTBXTXASIY-UHFFFAOYSA-N	262.401	2.715	0	50	CFAA	
O=C(NCC1CC2(CC(O)C2)C1)NC1CCCCCCC1	2325787183	HZGNTSRQPYIIBS-UHFFFAOYSA-N	294.439	2.950	0	50	CFAA	
Nc1ncc2c(n1)C[C@H](c1ccc(Cl)cc1)CC2=O	194363	KLGSQPHEMZCRTF-VIFPVBQESA-N	273.723	2.625	0	50	CFAA	
NNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1	2528170	DHMWCLUJROEWGO-UHFFFAOYSA-N	269.679	2.519	0	50	CFAA	
O=C(CN[C@H]1CCC[C@H]1c1ccccc1)Nc1ccncc1	133673465	XOTJZZMDEOELST-IRXDYDNUSA-N	295.386	2.946	0	50	CFAA	
CCOC(=O)N1CCC(N(C)CCc2ccccc2)CC1	3683670	YRIMJQITRNKRDT-UHFFFAOYSA-N	290.407	2.782	0	50	CFAA	
CCOC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1	3884522	OYAGMJMNTRNOCC-UHFFFAOYSA-N	262.284	2.822	0	50	CFAA	
CC(=O)Nc1nnc(CCCc2ccccc2)s1	6702683	BYQUVXGBMYSNTH-UHFFFAOYSA-N	261.350	2.672	0	50	CFAA	
O=C(Nc1nccs1)c1ccc(NC(=O)C2CC2)cc1	8908849	SWHTZYJRDDBQOF-UHFFFAOYSA-N	287.344	2.744	0	50	CFAA	
FC(F)(F)c1ccccc1CN[C@H]1CCCOC1	112792956	OXFSANKFBWCECA-NSHDSACASA-N	259.271	2.974	0	50	CFAA	
Cc1nsc(NC(=O)NCc2cccc(C)c2C)n1	55404654	USKUQIWZRUFTRH-UHFFFAOYSA-N	276.365	2.785	0	50	CFAA	
CCNC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1	20457742	MVFSSBZNXRLHGM-CYBMUJFWSA-N	260.381	2.668	0	50	CFAA	
CCc1nc(C)cc(N[C@H](CC)c2ccnn2C)n1	65435884	RPRNNCBZIIJJCM-LLVKDONJSA-N	259.357	2.644	0	50	CFAA	
Cc1csc(C(=O)N2CCC[C@H]3CNC[C@H]32)c1Cl	236025934	KUBHFQGWBUNZLE-VHSXEESVSA-N	284.812	2.534	0	50	CFAA	
Oc1n[nH]c2nc(C(F)(F)F)cc(C(F)(F)F)c12	4114446	OPBHNLKZFXNZLY-UHFFFAOYSA-N	271.120	2.701	0	50	CFAA	
Cc1ccccc1-n1cc(CN(C)C[C@@H]2CCCN2C)cn1	215081848	YRLCAOABOCOUMW-KRWDZBQOSA-N	298.434	2.707	0	50	CFAA	
CCc1ccccc1OC1CN(c2ncnc(C)c2C)C1	77425555	BOOOGHQCEVBDSD-UHFFFAOYSA-N	283.375	2.923	0	50	CFAA	
COCCN1C[C@H](Cc2cccc(Cl)c2C)CC1=O	219810891	URXAJMMHLFZSFT-GFCCVEGCSA-N	281.783	2.686	0	50	CFAA	
Cc1ccccc1CC(=O)N1CC(c2cccnc2)C1	72154635	ARINYABOLYMQML-UHFFFAOYSA-N	266.344	2.559	0	50	CFAA	
COc1cc(NC(=O)N2CCOCC[C@H]2C)ccc1Cl	377103776	OPAVRUXEBQFJNC-SNVBAGLBSA-N	298.770	2.991	0	50	CFAA	
CC(C)(O)CCc1ccc(CN2CCSCC2)cc1	72418450	NEGMIPRQCFLZOZ-UHFFFAOYSA-N	279.449	2.939	0	50	CFAA	
COc1ccc(F)c(F)c1CN(C)CCn1ccnc1C	216131344	MROKZHQUSJLOLK-UHFFFAOYSA-N	295.333	2.610	0	50	CFAA	
O=C(CC1CCCCCC1)N1CC[C@]2(CCCN2)C1	335060939	HSZNAFPXJXDBPB-MRXNPFEDSA-N	264.413	2.701	0	50	CFAA	
CSCCCNC(=O)c1ccc2cccc(F)c2n1	216252769	LSXFIJOWDYVGST-UHFFFAOYSA-N	278.352	2.857	0	50	CFAA	
Cc1oc2ccccc2c1CC(=O)N1CC([C@@H]2CCOC2)C1	373425536	IDWQONVTFZJZRO-CYBMUJFWSA-N	299.370	2.779	0	50	CFAA	
COC(=O)c1cc(Br)c(C)cc1OC	39951729	DIQFMWHELJHNFZ-UHFFFAOYSA-N	259.099	2.553	0	50	CFAA	
Cc1nnc(N2CC[C@H](Oc3ccccc3Cl)C2)o1	376393484	CNVBJYDZKNRFQY-JTQLQIEISA-N	279.727	2.689	0	50	CFAA	
O=C(NC1(c2cc(F)ccc2F)CC1)[C@@H]1CCCCO1	216189983	PKRZSISYEUDQPM-ZDUSSCGKSA-N	281.302	2.639	0	50	CFAA	
CC1CCC(N(CCCC(=O)O)C[C@@H]2CCCO2)CC1	173864943	IIVXGTYPLADBNP-NRXISQOPSA-N	283.412	2.911	0	50	CFAA	
Cc1cc([C@@H](C)NCCc2nc(C)c(C)s2)no1	285300437	RZPUTUIAWYMYOT-SNVBAGLBSA-N	265.382	2.950	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](C(C)(C)C)[C@H]1C(=O)O	221036930	OYCXEMDWDDPRTN-UWVGGRQHSA-N	271.357	2.743	0	50	CFAA	
CC[C@H](Cn1ccnc1)NC(=O)CCc1ccccc1F	222458325	KVGIJRIXZOPELB-CQSZACIVSA-N	289.354	2.550	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1Cc1cnc(-c2ccco2)s1	290222571	RYNAWKIJAWBHLG-RYUDHWBXSA-N	292.404	2.996	0	50	CFAA	
CC[C@H](Cn1ccnc1)NC(=O)N1CCCCCCC1	426615162	NYNFTWRSMODNJQ-CQSZACIVSA-N	278.400	2.637	0	50	CFAA	
CCC[C@@H]1CN(CCc2ccccc2)C[C@H]1N(C)C	82125459	HSJHMBCIZZRGTK-IAGOWNOFSA-N	260.425	2.891	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)c1ccc(-n2ccnc2)cc1	97436964	DNDAFFRZHRHQFT-INIZCTEOSA-N	299.374	2.513	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(Cc3nc4ccccc4[nH]3)C2)n1	97137847	BDHTXSKCUQQECH-CQSZACIVSA-N	295.390	2.823	0	50	CFAA	
O=C(O)c1cc(/C=C/c2cnc(-c3ccccc3)[nH]2)ncn1	534881002	UGRWFTDMEPRHEB-VOTSOKGWSA-N	292.298	2.735	0	50	CFAA	
CC(C)c1nccn1[C@@H](C)C(=O)N1CCc2ncccc2C1	95521629	BSMFCMRYCLOUOF-ZDUSSCGKSA-N	298.390	2.547	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccc(N(C)C)nc1)C2	95361725	ILHDOOZSUNESRN-CQSZACIVSA-N	298.386	2.950	0	50	CFAA	
CN(C)c1cccc(-c2ccc3[nH]nc(N)c3c2)c1	96163638	QZOHAPWYFWLAQP-UHFFFAOYSA-N	252.321	2.878	0	50	CFAA	
c1cc(-c2cc(CN3CCO[C@@H]4CCCC[C@H]43)on2)ccn1	244787616	QAJJDRGUZCGLQS-IAGOWNOFSA-N	299.374	2.880	0	50	CFAA	
CC1(C)OCC[C@@H]1NC(=O)NCc1ccc(C(F)F)cc1	296643683	MMMQHFNBAAAKGH-LBPRGKRZSA-N	298.333	2.991	0	50	CFAA	
CN(CCN1C[C@H]2CC[C@@H]1C2)Cc1cc(C(C)(C)C)n[nH]1	240163623	JCQPBEVXTDAERE-DZGCQCFKSA-N	290.455	2.623	0	50	CFAA	
Cc1ccccc1C(C)(C)C(=O)N[C@H](C)c1ncon1	182555992	QPBUEJINDALOHF-LLVKDONJSA-N	273.336	2.533	0	50	CFAA	
Nc1c2c(nc3c1cnn3-c1ccccc1F)CCCC2=O	618256810	MFIVOHZSMOJDDO-UHFFFAOYSA-N	296.305	2.661	0	50	CFAA	
CCCn1nc(C)c2nc(-c3ccc4c(c3)OCCO4)[nH]c21	823033047	FCLUVZFORNHARG-UHFFFAOYSA-N	298.346	2.916	0	50	CFAA	
CC[C@@H](NS(=O)(=O)C(C)C)c1nc2ccc(C)cc2[nH]1	822663339	SXEVAMJUGDYWMU-LLVKDONJSA-N	295.408	2.650	0	50	CFAA	
C[C@H](O)CCCN[C@H](c1ccc(O)cc1)c1cccnc1	1875273848	WCBHJEYDHMMRDL-SUMWQHHRSA-N	286.375	2.627	0	50	CFAA	
Cc1[nH]nc(-c2nc(C3CC3)no2)c1C(F)(F)F	952877772	VHSFRATVIFOMTG-UHFFFAOYSA-N	258.203	2.664	0	50	CFAA	
OC1CCN(c2nc(Cl)cc3ccccc23)CC1	1875337404	UCCPEFLRPANSIM-UHFFFAOYSA-N	262.740	2.849	0	50	CFAA	
N=c1cc(-c2ccc([C@@]34CCC[C@@H]3C4)cc2)nc[nH]1	1875304492	LXLUFRCISZHRRQ-CJNGLKHVSA-N	251.333	2.998	0	50	CFAA	
Cc1cn(CC(=O)N2CC[C@@H]3C[C@H]32)c2ccccc12	1875313814	VTYLLEKVUFIPEM-IUODEOHRSA-N	254.333	2.571	0	50	CFAA	
Cc1cnc(CNc2nnc(C3CCCCC3)o2)n1C	888093310	AFJANTGNYSRATP-UHFFFAOYSA-N	275.356	2.771	0	50	CFAA	
C=CC(=O)N[C@@H]1CCc2ccccc2-c2oc(C)nc21	1775997176	BFNAKRATNVOZKD-CYBMUJFWSA-N	268.316	2.940	0	50	CFAA	
C[C@H]1CC(c2noc(Cn3cccn3)n2)C[C@H](C)C1	274082387	RKVIRDUSWPXXLV-GHMZBOCLSA-N	260.341	2.854	0	50	CFAA	
CN(C)C(=O)C[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C	408519357	JQCZZJZGWHHQGA-VXGBXAGGSA-N	284.400	2.548	0	50	CFAA	
CC(C)[C@H](NCCOCCN(C)C)c1ccccc1	170676490	YHBFXYKSVVTRAE-INIZCTEOSA-N	264.413	2.552	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCc2cc(F)ccc21)c1cnccn1	636151910	BAMJFPUVRJEFRF-HZMBPMFUSA-N	285.322	2.523	0	50	CFAA	
COCCOCC(=O)N1CCCC2(CCCCC2)CC1	188577636	RVAIBWNESWPNNN-UHFFFAOYSA-N	283.412	2.612	0	50	CFAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1N2C(=O)C[C@@H]1CCc2ccccc21	649452852	VJZKIZAHFBVEQA-LQKXBSAESA-N	299.370	2.571	0	50	CFAA	
COc1c(C)ncnc1N1CCC[C@@H]1c1cccnc1	656108999	LSBOGSAWDXIECS-CYBMUJFWSA-N	270.336	2.530	0	50	CFAA	
Cc1ccccc1CCNC1CSCCSC1	1506396306	RFZNSLKJKQCDAY-UHFFFAOYSA-N	267.463	2.976	0	50	CFAA	
CCCCN1CCO[C@@H](CO)[C@@H]1c1ccccc1Cl	1875249247	OHABFWORGVJWHX-GJZGRUSLSA-N	283.799	2.874	0	50	CFAA	
CC[C@H](Oc1ccc(Br)cc1)C(=O)O	5953877	SOOHCBKDVIPIIJ-VIFPVBQESA-N	259.099	2.691	0	50	CFAA	in-vitro
Nc1cc(Br)c(OC(F)(F)F)cc1N	16158600	KGYPCBHVYVIFFM-UHFFFAOYSA-N	271.036	2.512	0	50	CFAA	in-vitro
CC[C@H](Oc1ccccc1)C(=O)NCc1ccccn1	474334	LJECVXJJOZAAKS-HNNXBMFYSA-N	270.332	2.555	0	50	CFAA	
CCOc1ccc([C@@H](C)NC(=O)c2cc(C)on2)cc1	13329492	HSNITJNRZWZXGJ-LLVKDONJSA-N	274.320	2.873	0	50	CFAA	
CC(C)c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	16605323	ITXAYVDQKBSYAD-KBPBESRZSA-N	291.391	2.825	0	50	CFAA	
O=c1c2c3c(nn2ccn1Cc1ccccc1F)CCCC3	169759941	CTEZTCYHASVABT-UHFFFAOYSA-N	297.333	2.562	0	50	CFAA	
COCCNC(=O)/C(=C/c1ccco1)c1ccccc1	2982012	IVGZJFCJLJXERQ-NTCAYCPXSA-N	271.316	2.583	0	50	CFAA	
Cc1c(C(=O)N(C)[C@H](C)c2ccccn2)nc2ccccn12	1857697582	FEBXDBGIZLTYHV-GFCCVEGCSA-N	294.358	2.871	0	50	CFAA	
C[C@H]1C[C@@H]1C(=O)N(C)c1cccc(NC(=O)[C@H]2C[C@H]2C)c1	249704709	LYIFSOPNTGEARN-PKIAMQTDSA-N	286.375	2.900	0	50	CFAA	
CC1(C(=O)O)CCN(C(=O)OCc2ccccc2)CC1	35287602	JNCYTJCFOLFFMZ-UHFFFAOYSA-N	277.320	2.510	0	50	CFAA	in-vitro
O=C(Nc1cc(CO)ccn1)c1cccc(C2CC2)c1	911238133	LGBZBIMPINUAMS-UHFFFAOYSA-N	268.316	2.704	0	50	CFAA	
COc1ccccc1[C@H](C)N(C)Cc1[nH]cnc1C	65395095	FQSNEFLDOOAAIK-LBPRGKRZSA-N	259.353	2.920	0	50	CFAA	
c1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	685939717	JJNVLXZPWNNFPK-SPJHXALWSA-N	272.396	2.527	0	50	CFAA	
Cc1ncn(CCNCc2cccc3[nH]ccc23)c1C	952976450	SHYHGTYPMWZJOE-UHFFFAOYSA-N	268.364	2.771	0	50	CFAA	
COc1cccc(Nc2ncc(Br)c(O)n2)c1	585145536	BZWJCIBYGUQCEB-UHFFFAOYSA-N	296.124	2.697	0	50	CFAA	
CO[C@H]1CC[C@@H]1CC(=O)Nc1ccc2c(c1)CCCO2	2325804398	KLLCXLCFIIFYDR-OCCSQVGLSA-N	275.348	2.765	0	50	CFAA	
Cc1cc(NCc2ccc(C(N)=O)cc2)cc2n[nH]cc12	2332237523	GDFKYPNMRBKKLC-UHFFFAOYSA-N	280.331	2.582	0	50	CFAA	
Cc1cc(C(=O)N2CCC(NCC3CC3)CC2)ccc1F	127525657	UEINJFVZUPXLOU-UHFFFAOYSA-N	290.382	2.738	0	50	CFAA	
O=C(O)[C@H]1C=Nc2c(ccc(Cl)c2Cl)C1=O	100017073	WACWRIMOSOTKKI-YFKPBYRVSA-N	258.060	2.593	0	50	CFAA	in-vitro
COc1cc(SC)ccc1C(=O)n1nnc2ccccc21	227690	KNBMSSLWODJJEI-UHFFFAOYSA-N	299.355	2.850	0	50	CFAA	
Cc1ccccc1C(=O)NCC(=O)Nc1ccccc1F	255320	ROJDMOOADMKQCM-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
O=C(Oc1ccccc1)c1ccc2nsnc2c1	303082	GLHFGBODOYBPQW-UHFFFAOYSA-N	256.286	2.911	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN(C(C)C)C(C)C	303305	WFAUKGCPZNLFRI-HNNXBMFYSA-N	265.397	2.854	0	50	CFAA	
CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1	614683	RGOFAEBMYVPULK-UHFFFAOYSA-N	266.753	2.667	0	50	CFAA	
O=C1Nc2ccccc2NC2=NC[C@@H](c3ccccc3)[C@@H]12	2172350	BBPHKRQZUUTHKD-SWLSCSKDSA-N	277.327	2.863	0	50	CFAA	
O[C@H]1CN=C2CCCc3c2n(c2cc(Cl)ccc32)C1	2482046	KLFOEDSEDGHNEN-JTQLQIEISA-N	274.751	2.795	0	50	CFAA	
CO[C@H](C)c1n[nH]c(=Nc2cncc3ccccc23)s1	2356143582	OAZSVQQHYWDRST-SECBINFHSA-N	286.360	2.959	0	50	CFAA	
CN1CCC[C@@]2(CCCN2Cc2ccc(F)c(F)c2)C1=O	2356153291	ALZPCCMSHLSEFW-MRXNPFEDSA-N	294.345	2.552	0	50	CFAA	
CCCN1C(=O)N(c2ccccc2C)C(=O)[C@@H]1CC	225455131	AMKRDCVXAPBQFO-LBPRGKRZSA-N	260.337	2.952	0	50	CFAA	
C[C@H](C(=O)Nc1ccccc1-c1ccncc1)n1cncn1	171943939	YPOLRMKSZFCGCT-GFCCVEGCSA-N	293.330	2.540	0	50	CFAA	
C[C@]1(O)C[C@@H](NCc2ccccc2OCc2cccnc2)C1	418118872	UAPFYGLCANESGH-MAEOIBBWSA-N	298.386	2.664	0	50	CFAA	
Cc1nnc([C@@H](C)N2CCO[C@@H](c3cccs3)C2)o1	247365448	KKWPWXRCMXQDEZ-MWLCHTKSSA-N	279.365	2.574	0	50	CFAA	
CCn1c(=S)[nH]c2ccc(Br)cc2c1=O	100325836	MSSNKLURCHWRIM-UHFFFAOYSA-N	285.166	2.841	0	50	CFAA	
Cc1ccc(CN2C(=O)CN(C)C(=O)c3ccccc32)cc1	22607219	RVGGQPXRIAXKDV-UHFFFAOYSA-N	294.354	2.614	0	50	CFAA	biogenic
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C=O	64033989	YNHFPXDHWTUUCL-UHFFFAOYSA-N	256.689	2.895	0	50	CFAA	
CS[C@H](C)CCN1CCN(c2cc(C)nc(C)c2)CC1	72419750	BBKHNRAJAWRRPQ-OAHLLOKOSA-N	293.480	2.962	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NC(=O)c1ncc[nH]1)CC(C)(C)O2	67935458	JGQPCDGYNNEDEE-GFCCVEGCSA-N	285.347	2.750	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)CSc3ccncc3)C[C@@H]2C1	218983960	DRZLTOQWHRIDNI-KGLIPLIRSA-N	288.416	2.988	0	50	CFAA	
CCCN(Cc1ccncc1)C(=O)c1cccnc1	67688651	HPPAXBYDKAWDPA-UHFFFAOYSA-N	255.321	2.529	0	50	CFAA	
O=C(CC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1	41745	IHPIXCWMIRALHO-UHFFFAOYSA-N	290.269	2.932	0	50	CFAA	
CC(=O)C(Sc1nccc(-c2cccs2)n1)C(C)=O	4024125	CFSVRTLJWRVAPW-UHFFFAOYSA-N	292.385	2.844	0	50	CFAA	
Cc1cc(-c2cccc(O[C@H](C)C(N)=O)c2)nc(C(C)C)n1	32565482	HHFHCCVKIBFEJP-GFCCVEGCSA-N	299.374	2.828	0	50	CFAA	
Cc1nc(CCN2CCOC3(CCCC3)C2)cs1	125524849	QHOQMDPYBLPNLE-UHFFFAOYSA-N	266.410	2.639	0	50	CFAA	
CC(=O)Nc1ccsc1C(=O)N1C[C@H]2CC=CC[C@H]2C1	71747816	GBGGBFASCDYCOV-TXEJJXNPSA-N	290.388	2.745	0	50	CFAA	
COC(=O)c1cc2cc(Br)cc(OC)c2o1	71257076	XPGSAUAUNUECLN-UHFFFAOYSA-N	285.093	2.991	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)N[C@H]2CCc3nccn3C2)C1(C)C	241775917	RQDNIEXMICYYJP-GUTXKFCHSA-N	287.407	2.553	0	50	CFAA	
Cc1cccnc1C[C@H](C)N(C)Cc1ccc(N(C)C)nc1	215150114	TXMUFXVPGQWNCS-HNNXBMFYSA-N	298.434	2.914	0	50	CFAA	
Cc1nc(O)c(Cl)c(-c2ccccc2C(=O)O)n1	218955297	IQEKXNOIQUFAOL-UHFFFAOYSA-N	264.668	2.509	0	50	CFAA	
CO[C@@H](C(=O)Nc1ccncc1F)c1ccccc1	132300460	NROWHZORUFAWHU-CYBMUJFWSA-N	260.268	2.547	0	50	CFAA	
Cc1cc(F)ccc1N1C(=O)N[C@@H](Cc2ccccc2)C1=O	336616168	MELKAYYACZPCLJ-AWEZNQCLSA-N	298.317	2.802	0	50	CFAA	
C[C@H](c1ccco1)N(C)C(=O)c1cnn2c1CCCC2	72148466	FYFLEVCOKYRWAE-LLVKDONJSA-N	273.336	2.646	0	50	CFAA	
O=C(CCc1cccc(Cl)c1)NC[C@H]1CCCCCN1	222864038	OTXLEZSHLDREPR-OAHLLOKOSA-N	294.826	2.921	0	50	CFAA	
C[C@H](NC(=O)[C@H]1C[C@H]1C1CC1)c1nc2ccccc2[nH]1	176560538	XJXGOKFLXVZUKI-DLOVCJGASA-N	269.348	2.786	0	50	CFAA	
Cc1cccc2cc(C(=O)NC[C@@H]3CCN(C)C3)sc12	289946539	OUWSEYSZRJERFT-LBPRGKRZSA-N	288.416	2.891	0	50	CFAA	
CCOC(=O)[C@@H](Cc1ccc(Br)cc1)C(C)=O	41503131	RDUNXQLXQNOFMD-LBPRGKRZSA-N	299.164	2.760	0	50	CFAA	
COc1nc2ccccc2cc1-c1cnc2cccnn12	426580720	JLJIQGMRACQTEL-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
Cc1cc(C)nc(CNC(=O)N2CCCCCCC2)n1	426490370	UNIMWLDFIXTYFE-UHFFFAOYSA-N	276.384	2.569	0	50	CFAA	
Cc1cccc2c(-c3cnc4nccnc4n3)c[nH]c12	426472553	ABMMDVUOGUAPCK-UHFFFAOYSA-N	261.288	2.877	0	50	CFAA	
O=C(O)CCn1cnc(-c2ccccc2)c1[C@H]1CCOC1	91651423	IUTDNQROAHLJLI-ZDUSSCGKSA-N	286.331	2.529	0	50	CFAA	
CNC(=O)c1ccnc(-c2cc(F)c(F)c(F)c2)c1	97099177	ZZBIEALQTVOLGH-UHFFFAOYSA-N	266.222	2.526	0	50	CFAA	
CN1CCCC[C@@H]1C(=O)NCCCc1ccc(Cl)cc1	97579018	GMUBBWICKDROBV-OAHLLOKOSA-N	294.826	2.873	0	50	CFAA	
CC(C)c1noc(CN(C)[C@@H](/C=C/C(C)(C)C)C(=O)O)n1	95382133	OUEPPVITFRIISZ-AEZGRPFRSA-N	295.383	2.680	0	50	CFAA	
CN1CCC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C1	244601737	DRDTZVQFUXXXKQ-ZBFHGGJFSA-N	272.392	2.522	0	50	CFAA	
CC(C)N(C)c1cccc(NC(=O)N[C@H]2CCC[C@H]2O)c1	245289747	DVLSHCNPKDMOOL-LSDHHAIUSA-N	291.395	2.566	0	50	CFAA	
CCOC(C)(C)C(=O)NC[C@H]1CCN(C2CCCCC2)C1	534669042	SKGOZTULYLKGPI-CQSZACIVSA-N	296.455	2.572	0	50	CFAA	
Cc1csc(CCCNC(=O)Cc2csc(C)n2)n1	299757339	MCGQKHTZJHNWKH-UHFFFAOYSA-N	295.433	2.508	0	50	CFAA	
Cc1csc(CCCNC(=O)c2ccncc2C)n1	299760841	PJMKYEMVDJXPAE-UHFFFAOYSA-N	275.377	2.518	0	50	CFAA	
O=C(CCc1ccncc1)N[C@H]1COC2(CCCCC2)C1	299791727	HQTUBHYDBQFBLA-OAHLLOKOSA-N	288.391	2.622	0	50	CFAA	
CCCS(=O)(=O)N[C@@H](CC)c1nc2ccc(C)cc2[nH]1	822993558	QFAQIZHQCJCROK-NSHDSACASA-N	295.408	2.652	0	50	CFAA	
Cc1ccc2ncn(CCC[C@H]3CCOC3)c(=O)c2c1	584900238	BADORTVXTYNPQM-ZDUSSCGKSA-N	272.348	2.522	0	50	CFAA	
CN(Cc1cccc2cccnc12)C(=O)C[C@@H]1CCOC1	584898779	RWXAAORKKQIQQQ-ZDUSSCGKSA-N	284.359	2.620	0	50	CFAA	
Cn1ccnc1-c1cc(F)ccc1OC[C@@H]1CCOC1	685942592	XLICGSAORDYSSD-LLVKDONJSA-N	276.311	2.642	0	50	CFAA	
CCC1(CC)CN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)C1	1875293842	FATAFFNXDJXSRB-WDEREUQCSA-N	291.395	2.694	0	50	CFAA	
CC(=O)N1CCC(Nc2cc(-c3ccccc3)ncn2)CC1	872395111	CWNVGEJUSGGKIB-UHFFFAOYSA-N	296.374	2.566	0	50	CFAA	
CO[C@H](C)[C@@]12C[C@@H](NC(=O)N1C)c1c(Cl)cccc1O2	1875293778	BVOMBFGYFHHBQX-PWZJLYFZSA-N	296.754	2.550	0	50	CFAA	
Fc1cc(Cl)cc2c(N3CCCOCC3)ncnc12	1875313579	POXWEVKDXDNLIN-UHFFFAOYSA-N	281.718	2.649	0	50	CFAA	
COC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)C2(CC2)C1	1875308486	IJLNNRIEWKUYPE-ZDUSSCGKSA-N	287.359	2.635	0	50	CFAA	
CCc1cc(NC[C@@](C)(O)c2cccc(F)c2)nc(C)n1	895744580	FDLLRPLDCQGXSB-MRXNPFEDSA-N	289.354	2.806	0	50	CFAA	
CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1	95079999	BNMGOWXQUZHWIO-ZDUSSCGKSA-N	297.333	2.935	0	50	CFAA	in-vitro
CC(C)c1ccc([C@@H](C)n2ncc3cn(C)nc3c2=O)cc1	899360827	QCQVDYLSDKGVLU-GFCCVEGCSA-N	296.374	2.863	0	50	CFAA	
Cc1cc(F)cc(C(=O)NC2CCC(C(=O)O)CC2)c1	135181000	BIKLQBZGIVZFIV-UHFFFAOYSA-N	279.311	2.507	0	50	CFAA	
COC1(CCNC(=O)[C@H]2C[C@@H]2c2ccccc2)CCC1	412356396	CAVIQXARBZONAF-CABCVRRESA-N	273.376	2.866	0	50	CFAA	
FC(F)(F)c1c[nH]c(C2CCN(c3cnccn3)CC2)n1	301432667	QXULHOWLFWXWQS-UHFFFAOYSA-N	297.284	2.603	0	50	CFAA	
CCn1c(S[C@@H](C)C2CC2)nnc1-c1cnccn1	585119045	NRVSAKSSMGSLAV-VIFPVBQESA-N	275.381	2.646	0	50	CFAA	
Cc1cccc(C(=O)O[C@@H](C)CCN2CCCC2=O)c1F	170665958	LJFGXHWYKNUBPM-LBPRGKRZSA-N	293.338	2.692	0	50	CFAA	
Cc1cncc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)c1	170654913	FZGNTGOHCXETSE-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
C[C@H](NC(=O)N[C@H]1C[C@H](c2ccccc2)C1)c1cnn(C)c1	280881810	DTAUFQZMSWTYQD-NOLJZWGESA-N	298.390	2.727	0	50	CFAA	
N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)C1	191356854	SHFYOWBBPHFLEB-CYBMUJFWSA-N	288.322	2.649	0	50	CFAA	
CCCn1ccc(CNCC2(O)Cc3ccccc3C2)c1	563582567	MKXYWNWUMUJAGY-UHFFFAOYSA-N	284.403	2.518	0	50	CFAA	
N[C@@H]1CCc2ccccc2N(Cc2ccccc2)C1	575518377	NYKLABBJIQNMOB-MRXNPFEDSA-N	252.361	2.967	0	50	CFAA	
Cc1nnc(N[C@@H]2CCC[C@H]2N(C)C)c2ccccc12	1506417100	KXYNHLXGFINPGT-HUUCEWRRSA-N	270.380	2.833	0	50	CFAA	
Cn1c(S)nnc1-c1ccc(Br)cc1	422006	FHXAECCDIGEICD-UHFFFAOYSA-N	270.155	2.533	0	50	CFAA	in-vitro
O=C(NC(=S)Nc1ccccc1Br)C1CC1	610321	OUXDQUUWNRXXJX-UHFFFAOYSA-N	299.193	2.672	0	50	CFAA	
c1ccc(OCc2noc([C@H]3C[C@H]4CCCCN4C3)n2)cc1	1615055463	NMTWQYUSZQBMOJ-UONOGXRCSA-N	299.374	2.990	0	50	CFAA	
C[C@@H](NC/C=C/C(=O)O)c1ccccc1C(F)(F)F	1616036538	XJBRRMDCCJKIKM-ILFKPUCNSA-N	273.254	2.997	0	50	CFAA	
CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1	5051289	DBGFKQFRAPDZEW-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	
CCNCC[C@@H]1CCC(=O)N1CCc1ccccc1Cl	14970941	IHUXHIFPOFOXGZ-AWEZNQCLSA-N	294.826	2.873	0	50	CFAA	
CCc1nc(N2CCOCC2)c2oc3ccccc3c2n1	5150477	FDUPCQWCPXNOQH-UHFFFAOYSA-N	283.331	2.775	0	50	CFAA	
O=c1ccc(-c2ccco2)nn1Cc1ccccc1F	5375917	KUFYZYYLCVIZHN-UHFFFAOYSA-N	270.263	2.691	0	50	CFAA	
Cc1cccc(CC(=O)Nc2ccc3c(c2)OCCO3)c1	6698773	UUDVCANNJDXWDG-UHFFFAOYSA-N	283.327	2.947	0	50	CFAA	
Cc1ccccc1NCN1C(=O)[C@H]2CCCC[C@@H]2C1=O	100471969	QTOWAVOYSZOUFM-STQMWFEESA-N	272.348	2.540	0	50	CFAA	
Cc1cccc(C)c1OC1CCN(CCC(=O)O)CC1	237640366	YCKLHCCCZRZFSY-UHFFFAOYSA-N	277.364	2.621	0	50	CFAA	
Cc1cc(N2CCC(N[C@@H]3CCC3(C)C)CC2)nc(C)n1	342700468	QVPBGRYAPBIRAS-OAHLLOKOSA-N	288.439	2.840	0	50	CFAA	
O=C(Nc1cncc(F)c1)N1CC[C@@H](C2CCC2)C1	669388407	VBNRDEHEHJDFIL-LLVKDONJSA-N	263.316	2.875	0	50	CFAA	
COC(=O)c1ccc(NCc2ccccc2)c(N)c1	21782429	RZAUGKWLMDWWIX-UHFFFAOYSA-N	256.305	2.668	0	50	CFAA	in-vitro
CC1(C)CN(Cc2noc3c2COCC3)[C@@H]1c1cccnc1	931082921	HTYMYRODZGXYOC-MRXNPFEDSA-N	299.374	2.725	0	50	CFAA	
CCN(C(=O)C(C)C)[C@@H]1CCN(Cc2ccccc2)C1	186325545	HKRCTXDSIXXQAR-MRXNPFEDSA-N	274.408	2.765	0	50	CFAA	
C[C@@H](c1cccs1)N(C)C(=O)c1cnc(N)s1	720289828	MPLRSNJVUFNASJ-ZETCQYMHSA-N	267.379	2.620	0	50	CFAA	
CN(C[C@H]1CCCNC1)C(=O)c1ccc2ccccc2c1	234355712	WMOOWDHGPCBKBK-AWEZNQCLSA-N	282.387	2.911	0	50	CFAA	
C[C@@H]1Cc2c3c(n(C)c2[C@@H](C)C1)[C@@H](NC=O)CCC3	390213	JGKUCOKSRHBTHC-MJVIPROJSA-N	260.381	2.834	0	50	CFAA	
C[C@@H](NC(=O)c1ccco1)c1nc2ccccc2[nH]1	508099	HVJPXWQVOLCVAM-SECBINFHSA-N	255.277	2.647	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	966932	HLLURGGEEJWDHX-UBHSHLNASA-N	275.348	2.755	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NCCc1ccc2c(c1)OCO2	4133192	JPZYFSXOLMVJBX-UONOGXRCSA-N	277.364	2.505	0	50	CFAA	
COc1cc(C(C)=O)ccc1OCCCCn1ccnc1	4841305	UORIOTOWPYOBQD-UHFFFAOYSA-N	288.347	2.954	0	50	CFAA	
CC(C)Oc1ccc(C(=O)NCc2ccccn2)cc1	7499462	JYNJJSOMCDTLLR-UHFFFAOYSA-N	270.332	2.799	0	50	CFAA	
CC(=O)Nc1ccc(CCNc2ccc(F)cn2)cc1	225819597	HXCFNBNVGJMUSN-UHFFFAOYSA-N	273.311	2.834	0	50	CFAA	
c1cncc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1	20719446	NOSXUGLCYACDDI-UHFFFAOYSA-N	281.271	2.570	0	50	CFAA	
Cc1ccc(CS(=O)(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1	103489279	VJUSZRVDHCCCAR-SOUVJXGZSA-N	279.405	2.603	0	50	CFAA	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)cc1O	100804274	OQNLBSKEHVOVGI-QQXRRDQMSA-N	291.734	2.581	0	50	CFAA	
Cn1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2c2ccccc2)cn1	248143405	RDOXMQBNBQMTPW-ULQDDVLXSA-N	295.386	2.887	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1Cc1nc(C[C@H]2CCCO2)no1	20598289	SBRBQESALDXQRL-FRRDWIJNSA-N	279.384	2.554	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCCCC(=O)N1)[C@@H](C)C1CCCCC1	248672668	GFKIXNDBNQDKEX-VNHYZAJKSA-N	294.439	2.766	0	50	CFAA	
Cc1nc(N(C)CCCc2ccccc2)c2cnn(C)c2n1	54059486	TWXANQJIWUANJS-UHFFFAOYSA-N	295.390	2.741	0	50	CFAA	
Cn1cnc2cc(CN3CCC[C@@H](CCO)CC3)ccc21	421394303	GBOWOTAZVDAZNO-CQSZACIVSA-N	287.407	2.558	0	50	CFAA	
COc1c(C)cc(C(=O)N(C)CC2(CO)CCC2)cc1C	67805372	GQWLNYGUFNHONF-UHFFFAOYSA-N	291.391	2.547	0	50	CFAA	
COC(=O)CCC(=O)Oc1cccc2ccccc12	22015241	PPHSTLJFVDOSFW-UHFFFAOYSA-N	258.273	2.698	0	50	CFAA	
CC(C)[C@@H](C)NC(=O)CCn1cnc2ccccc21	30012014	SYPMSJXFPGVITO-GFCCVEGCSA-N	259.353	2.587	0	50	CFAA	
CC1(C)CC(NC(=O)Nc2ccc(F)cn2)CC(C)(C)N1	123172095	PCERRFYQCHKXJF-UHFFFAOYSA-N	294.374	2.651	0	50	CFAA	
CCc1ccccc1NCN1C(=O)c2ccccc2C1=O	43169	KYLVBZLISCEGMO-UHFFFAOYSA-N	280.327	2.915	0	50	CFAA	biogenic
CNc1nc(-c2ccccc2)nnc1C(F)(F)F	1390227	VWCUKIMQFRFYEF-UHFFFAOYSA-N	254.215	2.599	0	50	CFAA	
COC(=O)c1ccn(COc2ccc(Cl)cc2C)n1	2537559	KJQBSRCAMQXOCD-UHFFFAOYSA-N	280.711	2.668	0	50	CFAA	
Cc1cc(C)cc(NC(=O)NC2(CN(C)C)CCC2)c1	253397238	YHXYKBCNJWRHRS-UHFFFAOYSA-N	275.396	2.909	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)[C@H]1CC(c2ccc(F)cc2)=NO1	4102089	XBWJWILMSKPUBI-IAQYHMDHSA-N	290.338	2.720	0	50	CFAA	
Cc1ccn2c(NCc3cnn(CC(C)C)c3)nnc2c1	126007460	XKHDYUSQXCWHOB-UHFFFAOYSA-N	284.367	2.502	0	50	CFAA	
CCCc1nnc2sc(Cc3cccc(OC)c3)nn12	71751403	WNUWWPDXYMGKGY-UHFFFAOYSA-N	288.376	2.738	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](C)[C@H]2CN)c(C)n1C1CC1	237427423	LUBZZSSKOSHASG-BDJLRTHQSA-N	289.423	2.639	0	50	CFAA	
C[C@H]1C[C@@H](N)CCN1C(=O)[C@H](C)CCc1ccccc1F	237507463	QNMUBXFCLRYKOX-IPYPFGDCSA-N	292.398	2.733	0	50	CFAA	
O=C(O)CCCNC(=O)CC12CC3CC(CC(C3)C1)C2	37429969	INICWIUXNOKXFI-UHFFFAOYSA-N	279.380	2.574	0	50	CFAA	
C[C@@H](c1ccncn1)N(C)C(=O)c1cccc2cnccc12	219910100	SVDMIGJIWLUILQ-LBPRGKRZSA-N	292.342	2.858	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@H](c2ccccc2)C1	40443181	SIZBVZFDWNCKJM-ZDUSSCGKSA-N	275.348	2.980	0	50	CFAA	
Cc1cc(CNC(=O)CCc2cccc(O)c2)cc(C)n1	220470447	BWLLDKYASOERTH-UHFFFAOYSA-N	284.359	2.653	0	50	CFAA	
Cc1ccc2ccccc2c1C[S@@](=O)[C@H](C)C(=O)O	612429330	DNZBBMZQTCPZPW-NSPYISDASA-N	276.357	2.870	0	50	CFAA	
C[C@@H](NC(=O)N1CCC(C)(O)CC1)c1cccc(Cl)c1	177407063	DADIMIDZKAGFCR-LLVKDONJSA-N	296.798	2.957	0	50	CFAA	
COc1ccc(C)nc1N(C)CCC[C@@H]1CCCO1	1857677503	FHHUNNCTOWOOIQ-CYBMUJFWSA-N	264.369	2.794	0	50	CFAA	
CC[C@H]1c2ccsc2CCN1C(=O)/C=C/CN(C)C	264609373	HKAKVUYODCNDGN-GFUIURDCSA-N	278.421	2.702	0	50	CFAA	
c1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2c[nH]cn2)C3)cc1	92003390	WWFZCGLLWIYDDS-FUHWJXTLSA-N	296.418	2.506	0	50	CFAA	
Cc1nc([C@H]2Cc3ccccc3CN2)n(CC(F)(F)F)n1	96130459	UFAHZRHHCAEFCQ-GFCCVEGCSA-N	296.296	2.536	0	50	CFAA	
C[C@]1(O)CN(Cc2ccccc2)[C@H](c2ccccc2)C[C@H]1O	252014563	VAKBKORICCUVPK-OTWHNJEPSA-N	297.398	2.746	0	50	CFAA	
O=C(O)C[C@@H](NC1CSCCSC1)c1ccccc1	534644858	OFMBROHQSNUEQB-CYBMUJFWSA-N	297.445	2.641	0	50	CFAA	
CCOC(=O)c1cc(O)c2c(cnn2[C@@H]2CCCCO2)c1	115332149	VORDQTLCWUKJBM-ZDUSSCGKSA-N	290.319	2.618	0	50	CFAA	
CC(C)CC(C)(C)NC(=O)c1cc(O)cc(C(=O)O)c1	820988937	CONKPQQVBITRKN-UHFFFAOYSA-N	279.336	2.645	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)c1	630163259	VLOAPIHJSMFBRN-FPMFFAJLSA-N	299.351	2.971	0	50	CFAA	
Oc1nc2cccc(-c3cnn(C(F)(F)F)c3)c2[nH]1	1875326294	FHQOAZJLFBDYEX-UHFFFAOYSA-N	268.198	2.608	0	50	CFAA	
Cn1cc(-c2cccc(C(=O)O)c2)c2ccnc(O)c21	1875303224	FOKOJCXVIMVWAI-UHFFFAOYSA-N	268.272	2.644	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)NN1C[C@H]2CCC[C@H]2C1	1875296614	GEIZPJQTOYOVEW-DTORHVGOSA-N	298.749	2.643	0	50	CFAA	
Cc1ccc([C@@H]2CN(Cc3ccccn3)C[C@H]2C(=O)O)cc1	1875283014	BDZZHCDONMMNSF-DLBZAZTESA-N	296.370	2.690	0	50	CFAA	
C=CC(=O)N1CCC(c2nc3c(s2)CCC3)CC1	1346090447	IJMGLRVNNDCTSS-UHFFFAOYSA-N	262.378	2.524	0	50	CFAA	
C[C@]1(O)CCN(Cc2cccc(CN3CCCCC3)c2)C1	411327174	IBDFXCFWZCZDQS-SFHVURJKSA-N	288.435	2.629	0	50	CFAA	
Cc1cccc(C2(NC(=O)C3=COCCO3)CCCC2)c1	171304862	OMKHMKGSIWCSTP-UHFFFAOYSA-N	287.359	2.769	0	50	CFAA	
COCCCCC(=O)NCc1ccc(-c2cnc[nH]2)cc1	585089644	WWSKFGWBQBJEIN-UHFFFAOYSA-N	287.363	2.510	0	50	CFAA	
CCn1cc(CNc2ncc(F)cc2Br)cn1	585139139	JUPDLVXVQREAMB-UHFFFAOYSA-N	299.147	2.812	0	50	CFAA	
CC(=O)NC(C)(C)C[C@@H](C)NCc1ccsc1	1506406442	KNIXPHYDDATLLY-SNVBAGLBSA-N	254.399	2.531	0	50	CFAA	
Cc1noc(C)c1-c1nc2c(s1)CC[C@H](C(=O)O)C2	1800410618	XKZRFFIJNLXTJH-QMMMGPOBSA-N	278.333	2.604	0	50	CFAA	
O=C(N[C@H](c1nccs1)C(F)(F)F)c1ccoc1	356926802	UWSMYQFKQCMORM-SSDOTTSWSA-N	276.239	2.770	0	50	CFAA	
CCc1ccc(-c2c[n+]3c(s2)N(C(C)=O)CC3)cc1	392221	SRIGVIWTIYYWSR-UHFFFAOYSA-N	273.381	2.632	0	50	CFAA	
Nc1c(Cl)cc(NC(=O)CCCC(=O)O)cc1Cl	451925	AVBWWNNKDXSVKH-UHFFFAOYSA-N	291.134	2.769	0	50	CFAA	
O=C(C[C@@H]1CC(=O)Oc2ccccc21)Nc1nccs1	5078292	GIQYQFSLDKGVLY-SECBINFHSA-N	288.328	2.565	0	50	CFAA	
CCOc1ccccc1-c1nc(CC(=O)O)cs1	5592326	SKAYIWHWABIVKT-UHFFFAOYSA-N	263.318	2.836	0	50	CFAA	
Cc1nnc2nc(-c3cccc(Cl)c3Cl)[nH]n12	5748808	NMKDKJOGQHXCMR-UHFFFAOYSA-N	268.107	2.735	0	50	CFAA	
Cc1nc(-n2cccc2)sc1C(=O)Nc1nccs1	11865876	LGQHCUKMXBPMKD-UHFFFAOYSA-N	290.373	2.951	0	50	CFAA	
O=C(c1ccsc1)N1CCO[C@@H](Cc2ccccc2)C1	12192483	AAOFQKHQCBMHJP-HNNXBMFYSA-N	287.384	2.832	0	50	CFAA	
C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccncc1	13709762	PNIMXFXBDRUSIF-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
CCC(=O)Nc1ccccc1C(=O)N1CCC(C)CC1	14003914	KNOFVQATHDGPCD-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
CCOC(=O)c1oc2cccc(O)c2c1CNC(C)C	15724375	VXBUGBGODIGDEH-UHFFFAOYSA-N	277.320	2.813	0	50	CFAA	
COc1cc(F)c(-c2nccn2[C@H]2CCOC2)c(F)c1	1857677353	XKWOWRVBGCIQOZ-VIFPVBQESA-N	280.274	2.798	0	50	CFAA	
Cc1ncncc1-c1nnc2n1CC1(CCCCCC1)C2	1857682159	QTRVGXKRCZZLDV-UHFFFAOYSA-N	283.379	2.940	0	50	CFAA	
c1nc2n(n1)C[C@@H](NC1CCC3(CCCC3)CC1)CC2	335712175	OVFYKZSXSULPCL-AWEZNQCLSA-N	274.412	2.686	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3cnc4ccccc4n3)cc2)CN1	1875247266	IAECVUPIIQCOQF-CQSZACIVSA-N	289.338	2.900	0	50	CFAA	
O=C(CCc1ccncn1)N1CC[C@@H]1c1ccccc1F	240707767	HQKKMTYBCHCDJA-OAHLLOKOSA-N	285.322	2.522	0	50	CFAA	
Cc1ccc2nc(C3CC3)cc(C(=O)N3CC[C@@H](N)C3)c2c1	132619986	IIZJGDQUAMJCGG-CYBMUJFWSA-N	295.386	2.594	0	50	CFAA	
Ic1cn(Cc2ccccc2)cn1	14985568	JJPHXVZRZPAFBC-UHFFFAOYSA-N	284.100	2.536	0	50	CFAA	in-vitro
O=C(O)CCc1ccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1	252487200	ULKSJYKGQCKACW-PASATYPHSA-N	299.370	2.934	0	50	CFAA	
c1n[nH]cc1[C@@H]1CCCN(c2nnc(C3CC3)s2)C1	153390662	JUHZBYUAMIKJBX-SNVBAGLBSA-N	275.381	2.523	0	50	CFAA	
Cn1c(CNc2ccc(O)cc2)nc2ccccc21	78984	XDXKWHURMDZLBS-UHFFFAOYSA-N	253.305	2.891	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2)c(OC)c1	102718	FYPKUBRKVLWCJB-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
c1cc([C@@H]2CN(Cc3noc(C4CC4)n3)CCO2)cs1	125818882	PRGUFCHYZLEBHH-LBPRGKRZSA-N	291.376	2.582	0	50	CFAA	
CN(CCC1CC1)[C@@H]1CCN(c2ccccc2)C1=O	173372307	QXOHQRLOJMOBSK-OAHLLOKOSA-N	258.365	2.524	0	50	CFAA	
COc1ccc(CN2CC[C@@H](O)CC23CCC3)cc1	334969453	UCAJCEFWABBYJZ-CQSZACIVSA-N	261.365	2.575	0	50	CFAA	
Cc1cc(N2C[C@@H](C(=O)O)[C@@H](C)C2)nc2ccccc12	383866837	YYSGPQQVPNFYBA-WCQYABFASA-N	270.332	2.700	0	50	CFAA	
CCSC[C@H](C)N(C)CCn1nc(C)cc1C	823421468	LIHCKURLVCLPRH-ZDUSSCGKSA-N	255.431	2.573	0	50	CFAA	
Cc1[nH][nH]c(=NC(=O)c2ccn(C(C)(C)C)c2)c1Cl	2100482858	DCQFSDLIKLHEPJ-UHFFFAOYSA-N	280.759	2.602	0	50	CFAA	
COc1cc(N=c2[nH][nH]c3ccc(F)cc23)cc(OC)c1	2100483903	ZPLJXWKAQWMGNF-UHFFFAOYSA-N	287.294	2.885	0	50	CFAA	
CC(=O)Nc1cccc(Nc2ncc(C)c(N(C)C)n2)c1	2100542812	GPUOQAMTJPDMSO-UHFFFAOYSA-N	285.351	2.553	0	50	CFAA	
COc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1	104013	YYTAMNASXHFOKH-CQSZACIVSA-N	254.289	2.549	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccccc2OCC)C1	293829	YXRQVCSWIFZRRC-OAHLLOKOSA-N	291.391	2.860	0	50	CFAA	
Cc1nc2ccccn2c1C(=O)NCc1ccccc1	452374	WPOCDGWQLAVORQ-UHFFFAOYSA-N	265.316	2.573	0	50	CFAA	
Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4	899884	HUKSJTUUSUGIDC-ZBEGNZNMSA-N	284.267	2.731	0	50	CFAA	endogenous,in-man
Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1	1683648	SFRJKPJFXZQVIA-UHFFFAOYSA-N	278.333	2.568	0	50	CFAA	
CNCCc1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O	4235066	VTQBWWZVRJELQL-UHFFFAOYSA-N	293.370	2.595	0	50	CFAA	
CC(C)(C)C(=O)N1CCN(c2ccc(N)cc2Cl)CC1	4387151	GQTQTNXSDHBNKX-UHFFFAOYSA-N	295.814	2.617	0	50	CFAA	
O=C([C@@H]1CCCN(Cc2cccc(F)c2)C1)N1CCCC1	4745237	POWDRGBDVHKSNW-OAHLLOKOSA-N	290.382	2.660	0	50	CFAA	
Fc1cccc(NC(=S)NCCc2ccncc2)c1	4820766	YWLUKSNFHFQJMQ-UHFFFAOYSA-N	275.352	2.750	0	50	CFAA	
CCc1ccc(CCC(=O)NCc2ccncc2)cc1	10371087	RMHLHXCPKZUIBA-UHFFFAOYSA-N	268.360	2.893	0	50	CFAA	
CC(C)NC(=O)c1ccc(CN2CCCCC2)cc1	10371474	AMRMXHXRZGPABP-UHFFFAOYSA-N	260.381	2.811	0	50	CFAA	
Cc1cnn(CCCCCS(=O)(=O)c2ccccc2)c1	111901798	JPFRKBZWLHCDER-UHFFFAOYSA-N	292.404	2.836	0	50	CFAA	
Clc1ccccc1C1=C[C@H](c2ccco2)n2nnnc2N1	100774474	YIFOLPZXEASCAI-GFCCVEGCSA-N	299.721	2.976	0	50	CFAA	
Cc1cccc(CNC[C@](C)(O)c2ccccc2)c1	52097869	OVUYBQXRTXXBCH-KRWDZBQOSA-N	255.361	2.992	0	50	CFAA	
CCCc1cc(CN(C)C(=O)c2ccnc(Cl)c2)n[nH]1	67676672	LDVHCHZLUXIZCR-UHFFFAOYSA-N	292.770	2.683	0	50	CFAA	
O=S1(=O)CC[C@H](CCc2ccc3cc[nH]c3c2)C1	77423986	VPTIEPSSEBAKOO-LBPRGKRZSA-N	263.362	2.535	0	50	CFAA	
Fc1ccccc1-c1noc2c1CN(Cc1c[nH]cn1)CC2	67895553	MSEYHKOEMWOVBT-UHFFFAOYSA-N	298.321	2.762	0	50	CFAA	
COC(=O)c1ccccc1CN(C#N)c1ccc(OC)cc1	349817757	YLSZDXCZJPCZJS-UHFFFAOYSA-N	296.326	2.969	0	50	CFAA	
Cc1ccc(SCCCN(C)C(=O)[C@H]2CCOC2)cc1	215067495	RKRJHUPCCSULKP-AWEZNQCLSA-N	293.432	2.972	0	50	CFAA	
CC(=O)c1ccccc1OCCCN1C[C@@H](C)O[C@H](C)C1	20653300	YRNSWJKBRZCTGV-ZIAGYGMSSA-N	291.391	2.767	0	50	CFAA	
O=C(O)c1cnn(-c2ccccc2F)c1-n1cccc1	20281820	GWJWVCUSKWCSTQ-UHFFFAOYSA-N	271.251	2.500	0	50	CFAA	
CC(C)(C)OC(=O)NCCNc1ccc(Cl)cc1N	229973271	WNDPQJQKWDWKKU-UHFFFAOYSA-N	285.775	2.859	0	50	CFAA	
O[C@H](c1ncc[nH]1)C1CCN(CC2CCCCC2)CC1	364963213	MZXZZBSVKTXJDL-HNNXBMFYSA-N	277.412	2.735	0	50	CFAA	
CC(=O)Nc1ccc(Br)c2cccnc12	205361	SLAQIKQSLOLXAB-UHFFFAOYSA-N	265.110	2.956	0	50	CFAA	biogenic,in-vitro
CC(=O)Nc1nc(C)nc(-c2ccccc2)c1C(C)=O	368825	BKJHBBYQXHDODW-UHFFFAOYSA-N	269.304	2.613	0	50	CFAA	
COc1ccc(Cn2cc(NC(=O)[C@H]3C[C@H]3C)cn2)cc1	253416753	RVDPUUJNLIJHLA-ABAIWWIYSA-N	285.347	2.535	0	50	CFAA	
Cn1nccc1C(=O)OCc1snc(Cl)c1Cl	253424508	HGJQNRGZUVVMAU-UHFFFAOYSA-N	292.147	2.540	0	50	CFAA	
CN1C(=O)O[C@@](C)(CC(C)(C)c2ccccc2)[C@@]1(C)O	1430469	FRRWRMYXMRPKQN-JKSUJKDBSA-N	277.364	2.904	0	50	CFAA	
O[C@H](CN1CCO[C@@H]2CCCC[C@H]21)c1ccc(F)cc1F	230250228	ODVHXKYCEOLWNT-BZUAXINKSA-N	297.345	2.642	0	50	CFAA	
Cc1cc(N(C)CC[C@@H](O)c2ccccc2)n2nccc2n1	72422928	CCUVXOSMYPXLNO-OAHLLOKOSA-N	296.374	2.598	0	50	CFAA	
Cc1noc([C@H]2C[C@H](O)CN2CCCC2CCCCC2)n1	368040718	SQTGIHNLWKJVKL-LSDHHAIUSA-N	293.411	2.846	0	50	CFAA	
C=CC(=O)N1CCCc2[nH]c3ccc(F)cc3c2C1	328597156	DYVGJOLLSWSBLQ-UHFFFAOYSA-N	258.296	2.768	0	50	CFAA	
Cc1oc(CN(C)C(=O)C[C@H]2C=CCC2)cc1C(=O)O	262402326	AFJIDFZEEVLYGW-NSHDSACASA-N	277.320	2.601	0	50	CFAA	
CC(C)c1cc(CN(C)Cc2ccc3nonc3c2)on1	215734432	NSGWPSNOHAAUQI-UHFFFAOYSA-N	286.335	2.966	0	50	CFAA	
Cc1ccc(NC(=O)C2(N)CC2)cc1OCCC(C)C	236777802	XWEMWCXCYDQZDX-UHFFFAOYSA-N	276.380	2.850	0	50	CFAA	
COC(=O)c1cncn1[C@H]1c2ccccc2CC1(C)C	71784927	LDWLDRDKNBEKMZ-AWEZNQCLSA-N	270.332	2.841	0	50	CFAA	
CC(C)c1csc([C@H]2CCCN(CCC(=O)O)C2)n1	236812841	FUPRXCUYGFVPSE-NSHDSACASA-N	282.409	2.921	0	50	CFAA	
CCn1c(C)cc(C(=O)N2CC(c3cccnc3)C2)c1C	72161897	LIRIXSDGDKQHLJ-UHFFFAOYSA-N	283.375	2.759	0	50	CFAA	
CC(C)C[C@](C)(NC(=O)/C=C1/CCCCC1(C)C)C(N)=O	131328375	QRKHPVJZSDPPMP-QFSNBGPKSA-N	294.439	2.919	0	50	CFAA	
CC1(C)C[C@H]1c1noc([C@@H]2CCCN(C(=O)C3CC3)C2)n1	241701735	QKUYTQWCWVJLMU-NEPJUHHUSA-N	289.379	2.699	0	50	CFAA	
CC(C)Cc1noc([C@H](C)NC(=O)c2cc(Cl)c[nH]2)n1	426584872	TWVIIZILEWLODT-QMMMGPOBSA-N	296.758	2.741	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)C[C@@H]1CCOC1	426627683	LLIIOSNUOXIJRH-AWEZNQCLSA-N	276.380	2.637	0	50	CFAA	
Cc1cc(CNc2nc(C)ns2)cc(N2CCCC2)n1	291220693	VXGXASIYIPAVKR-UHFFFAOYSA-N	289.408	2.762	0	50	CFAA	
CNC(=O)c1ccc(-c2ccc([C@@H]3CCCN3)cc2)o1	96150918	QGGKKPIPDCLZDI-ZDUSSCGKSA-N	270.332	2.731	0	50	CFAA	
COCC[C@]1(CO)CCCN(C/C(C)=C/c2ccco2)C1	91694525	SZVUSFJAWLBUAG-GSPCDJLXSA-N	293.407	2.794	0	50	CFAA	
CC[C@H](NC(=O)CSC(C)C)c1nccs1	244764037	PADLHPIAAPLVKP-VIFPVBQESA-N	258.412	2.852	0	50	CFAA	
Cn1cncc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1	362625870	ZCIYIMGHKZZWJV-LSDHHAIUSA-N	283.375	2.876	0	50	CFAA	
COc1ncc(CN2CC[C@H](c3ccc(F)cc3)C2)cn1	824851793	HSBSPLIZNWVGSR-AWEZNQCLSA-N	287.338	2.614	0	50	CFAA	
COc1cnccc1-c1noc([C@H]2CCC(F)(F)CO2)n1	1875291323	VHEKSZBBGSFHEC-SECBINFHSA-N	297.261	2.627	0	50	CFAA	
CCCc1nc(CN2C[C@@H](C)OC[C@H]2C)cs1	242389286	ZVWHHJGWZMPFHS-GHMZBOCLSA-N	254.399	2.705	0	50	CFAA	
CC1(C)CC(NCC[C@H]2CCC(=O)N2)CC(C)(C)C1	952961780	BHWQTXYRKVJWCO-GFCCVEGCSA-N	266.429	2.850	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)NC[C@@H](O)c1cncs1	1455746872	WFHIXEZSDRRMBE-GRYCIOLGSA-N	282.409	2.509	0	50	CFAA	
CC(C)N(C)C[C@@H](C)NCc1ccccc1-n1ccnc1	952873249	XRIOVTWEONRNDO-OAHLLOKOSA-N	286.423	2.691	0	50	CFAA	
COC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1	55168508	CNJNDJUSCWVDNF-UHFFFAOYSA-N	281.355	2.881	0	50	CFAA	in-vitro
CCc1onc(C)c1C[S@@](=O)c1ncccc1Cl	899277719	OYLXNSCRGGHEAB-GOSISDBHSA-N	284.768	2.902	0	50	CFAA	
COc1cnc(/C=C/c2ccc3c(c2)C[C@@H](C)O3)nc1O	899377561	ATAJWEYCWNTXJT-DFVUYQKZSA-N	284.315	2.685	0	50	CFAA	
CCN(CC)C(=O)[C@@H](C)N1CCC(c2ccncc2)CC1	170613606	BGGPPKQGBALTQO-CQSZACIVSA-N	289.423	2.518	0	50	CFAA	
CO[C@H](Cn1cnnc1Nc1cccnc1)C1CCCC1	664032041	JSNOSLBKAARBCQ-CQSZACIVSA-N	287.367	2.622	0	50	CFAA	
O=C1NCCc2ccc(NCc3c(F)cccc3F)cc21	676325209	LYOQWCGWTDVNOZ-UHFFFAOYSA-N	288.297	2.863	0	50	CFAA	
CN(C(=O)c1cccn1Cc1ccncc1)c1nccs1	734815664	KVVUNJYLLHYUQL-UHFFFAOYSA-N	298.371	2.665	0	50	CFAA	
CSCCCN1CC(c2nc3ccccc3[nH]2)C1	97295250	ZHVFQPYSDPRAQA-UHFFFAOYSA-N	261.394	2.715	0	50	CFAA	
Cc1cc(Nc2cccc(F)c2)nc(N2CCOCC2)n1	510195	JDYPUZAQLSRMTB-UHFFFAOYSA-N	288.326	2.504	0	50	CFAA	
COCC[C@@H]1CCCCN(S(=O)(=O)CC(C)(C)C)C1	241447017	NQMOITQVLGMGHJ-ZDUSSCGKSA-N	291.457	2.501	0	50	CFAA	
Cc1ncsc1CN[C@@H](C)c1cc2n(n1)CCCC2	585089187	POSNIYXAHAFFHS-JTQLQIEISA-N	276.409	2.835	0	50	CFAA	
C[C@H](C1CC1)N(C)S(=O)(=O)c1ccc2scnc2c1	1616034337	JICFYZFHQWLZHB-SECBINFHSA-N	296.417	2.715	0	50	CFAA	
C[C@H]1CN(CCCCOc2ccccc2C=O)C[C@@H](C)O1	16488864	GSNQACBCCPLQSX-GASCZTMLSA-N	291.391	2.767	0	50	CFAA	
O=c1nc(-c2ccccc2O)cc(-c2ccccc2)[nH]1	18167330	ZXOIMDYNUBPEPD-UHFFFAOYSA-N	264.284	2.810	0	50	CFAA	
Cc1nccn1CCC1CCN(CCc2ccccn2)CC1	19720517	VTQOTXSJPVASEP-UHFFFAOYSA-N	298.434	2.931	0	50	CFAA	
CN1CCC(NC(=O)Nc2ccccc2Cl)CC1	6730717	OBIQDQGZXTTWHV-UHFFFAOYSA-N	267.760	2.556	0	50	CFAA	
Nc1ccc(I)c(Cl)c1	164208	ONZHMGRKWJMTDE-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	in-vitro
CN(C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1ccccc1	4821026	UOBZTOLBIVTKDL-DLBZAZTESA-N	287.359	2.771	0	50	CFAA	
Cc1cc(C(=O)NC2(C(=O)O)CCCC2)c(Cl)cc1F	237712471	LEZZTTKSYIHLBC-UHFFFAOYSA-N	299.729	2.915	0	50	CFAA	
C[C@@H](CC(=O)N1CCCC[C@@H]1C(=O)O)c1ccc(F)cc1	136520842	TWFZKFSQYMBOCX-SMDDNHRTSA-N	293.338	2.785	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)NCc2cc(C)nc(O)c2)C1(C)C	911083243	OVTQKRFHOTWCIM-UKRRQHHQSA-N	288.391	2.950	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1csc2c1CCCC2	4099924	QPCQTHBRCJSMKP-SNVBAGLBSA-N	265.378	2.536	0	50	CFAA	
CCOc1ccc(NC(=O)CN2CCC[C@@H](C)C2)cc1	6742349	BYCANJZNVQQBMF-CYBMUJFWSA-N	276.380	2.756	0	50	CFAA	
O=C(O)Cc1ccccc1CN1CCc2sccc2C1	167697371	ONVMTJYLJXIGJR-UHFFFAOYSA-N	287.384	2.934	0	50	CFAA	
CCC1(O)CN(C(=O)[C@@H]2CC[C@H]3CCCC[C@@H]3C2)C1	168039767	YNCSOMJJFDAVSC-MGPQQGTHSA-N	265.397	2.576	0	50	CFAA	
C[C@H](N)c1ccc(NC(=O)Cc2ccsc2)cc1	178223007	HIWXDQXXWYDQHJ-JTQLQIEISA-N	260.362	2.949	0	50	CFAA	
Cc1nc(N2CCC[C@H]([C@H](C)O)C2)ccc1Br	302069462	GDUYECZNFXBSJH-QWRGUYRKSA-N	299.212	2.750	0	50	CFAA	
CCCCN(C(=O)c1ccn(C)c(=O)c1)C1CCCC1	71416025	NAZOBDITVQMXIY-UHFFFAOYSA-N	276.380	2.570	0	50	CFAA	
CC(C)(C)[C@H](O)C(=O)NCC[C@H]1CCc2ccccc21	2325750870	FSWBAPJDYNZZIK-UKRRQHHQSA-N	275.392	2.630	0	50	CFAA	
O=C(COc1ccsc1)O[C@@H]1C[C@H]2C[C@H]1C[C@H]2F	2325779866	LUVJUMDYRURRMU-RBLKWDMZSA-N	270.325	2.807	0	50	CFAA	
COc1ccccc1C(=O)Nc1cccc2nsnc12	104032	ZFAILZHHTFSASS-UHFFFAOYSA-N	285.328	2.952	0	50	CFAA	
O=C(c1ccc(Cl)cc1)n1nnc2ccccc21	191033	BLJBQVQHDXUDTE-UHFFFAOYSA-N	257.680	2.773	0	50	CFAA	
Cc1nc2c(N3CCc4ccccc4CC3)ncnc2o1	2356163989	ZQGZHCMJLQNEHO-UHFFFAOYSA-N	280.331	2.531	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCC(C(N)=O)CC1	6407169	RIXGTDAURMORFW-UHFFFAOYSA-N	298.386	2.546	0	50	CFAA	
Cc1cccc(NC(=O)CN2CCc3ccccc3C2)c1	7782745	PMWBJPNMKPCRGK-UHFFFAOYSA-N	280.371	2.992	0	50	CFAA	
O=C1CC[C@@H](NCc2ccccc2)[C@H](c2ccccc2)N1	414551668	PCMOYJKCHRXWGB-AEFFLSMTSA-N	280.371	2.796	0	50	CFAA	
CC(C)CCC(=O)N1CCC(=O)Nc2ccccc21	118618801	WBKYSGFFPRNVNL-UHFFFAOYSA-N	260.337	2.798	0	50	CFAA	
CCC(CC)n1nc(C)cc1NC(=O)[C@@H]1CCOC1	55281613	BQCKODPYJRMZCI-LLVKDONJSA-N	265.357	2.528	0	50	CFAA	
COc1cc(F)ccc1NC(=O)c1cnn2ccccc12	346770954	SZLIITJHUWQDSY-UHFFFAOYSA-N	285.278	2.734	0	50	CFAA	
C[C@@H](C(=O)Nc1cnc2n1CCCC2)c1ccccc1	67676803	ZZUWCWYQECEPPO-GFCCVEGCSA-N	269.348	2.962	0	50	CFAA	
Cc1ccoc1C(=O)NCCN1CC[C@@H](c2ccccc2)C1	67697033	UNRSXLKILRRVAI-MRXNPFEDSA-N	298.386	2.807	0	50	CFAA	
COCc1ccc(C(=O)N[C@@H](C)c2ccc(O)c(F)c2)o1	67774691	JOVXYKNDGOKESR-VIFPVBQESA-N	293.294	2.762	0	50	CFAA	
CN(C(=O)c1ccnc(NC(=O)C2CC2)c1)c1ccccc1	349081194	IEVRYKFRNJACGD-UHFFFAOYSA-N	295.342	2.707	0	50	CFAA	
Cc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1	66054547	CHXGDOMEQWLRFR-CQSZACIVSA-N	276.380	2.876	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN[C@@H](C)CC(F)(F)F	67920806	SPXFEYXQYQPIGN-QMMMGPOBSA-N	263.307	2.890	0	50	CFAA	
C[C@H]1CN[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C	22113767	JCGKNAFPLNQLDQ-JSGCOSHPSA-N	276.380	2.957	0	50	CFAA	
Cc1ncc(C(=O)N(C)Cc2ccco2)c(C(C)C)n1	172097301	WGZRLMFFVOBULB-UHFFFAOYSA-N	273.336	2.774	0	50	CFAA	
CCCN1CCC[C@@H](CNC2Cc3ccccc3C2)C1	65375888	DBWPCPONXHDKQH-HNNXBMFYSA-N	272.436	2.865	0	50	CFAA	
COC(=O)COc1ccc(-c2ccccc2)cc1C=O	333623	XIIGWALWSOPJGY-UHFFFAOYSA-N	270.284	2.718	0	50	CFAA	
CCC1=NO[C@H](C(=O)N(C)Cc2sccc2C)C1	71771519	GDKOOGYYOUESTB-NSHDSACASA-N	266.366	2.570	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCN2c2ccccn2)C1	370544600	VERZRXQJSLFUEO-TUVASFSCSA-N	260.381	2.848	0	50	CFAA	
O=C(CCc1ccccc1Cl)N1CCO[C@H](C2CC2)C1	217883742	PIBFXMKNSWOKCU-HNNXBMFYSA-N	293.794	2.910	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC[C@@H](c2ncc[nH]2)C1	77380315	RLOQTAMULTVVMJ-CQSZACIVSA-N	285.395	2.845	0	50	CFAA	
COC(=O)c1ccc(Nc2ccccc2OC)c(N)c1	41080103	YIBRDOBPVHYSIL-UHFFFAOYSA-N	272.304	2.808	0	50	CFAA	
CC(C)CNc1nc(C(=O)NCc2ccco2)cs1	40285140	OAPVZRUJPWBWMD-UHFFFAOYSA-N	279.365	2.734	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@@H](C)CCCC(C)(C)O)n(C)n1	82097871	PYQVWFIALCDUDS-LBPRGKRZSA-N	295.427	2.603	0	50	CFAA	
Cc1cc(CNC(=O)CC[C@H](C)N2CCCC2)cnc1C	426661386	USJPXKTWOKRQRN-AWEZNQCLSA-N	289.423	2.579	0	50	CFAA	
Cc1cc(COc2coc(CO)cc2=O)c2ccccc2n1	177522768	QJVQZFWYHHJCQN-UHFFFAOYSA-N	297.310	2.568	0	50	CFAA	
CCC[C@@H](C(=O)c1cccc2c1OCO2)N1CCCC1	97758806	LBRDQHPPVAYKTK-ZDUSSCGKSA-N	275.348	2.863	0	50	CFAA	in-vitro
Cc1n[nH]nc1-c1nc(C2CC2)nn1CC1CCCCC1	96163031	KMTDWIAMZKVGAV-UHFFFAOYSA-N	286.383	2.829	0	50	CFAA	
COc1cncc(C[C@H]2COc3c(cccc3OC)C2)c1	95511111	UHJAKELGBICTDJ-CYBMUJFWSA-N	285.343	2.893	0	50	CFAA	
O=C(O)[C@@H]1CN(CCC(F)(F)F)C[C@H]1c1ccccc1	91494484	KSIFCHUQQMSFMG-NWDGAFQWSA-N	287.281	2.739	0	50	CFAA	
CC1(C(=O)Nc2cc[nH]n2)CCN(Cc2ccccc2)CC1	182134814	LFAIJJWQXSIROG-UHFFFAOYSA-N	298.390	2.651	0	50	CFAA	
CC(=O)N1CC[C@H](N[C@H](C)c2ccccc2)[C@@H](C)C1	607977431	PMEDLDJLQKXDRO-ZENOOKHLSA-N	260.381	2.594	0	50	CFAA	
O=C1NC[C@H](CSCc2ccc(Cl)cc2)O1	298196085	QMJPAMPMBQALIP-SNVBAGLBSA-N	257.742	2.682	0	50	CFAA	
O=C1C[C@H](CNc2nccc3ccccc23)CN1C1CC1	527951952	HCJFZBBPAIKJLX-GFCCVEGCSA-N	281.359	2.658	0	50	CFAA	
CC(C)c1nc2c([nH]1)C[C@H](C(=O)N[C@H]1C=CCCC1)CC2	299741995	APIIZQTUALSBFW-OLZOCXBDSA-N	287.407	2.863	0	50	CFAA	
CN1CCCCC[C@@H]1C(=O)NCCCOC1CCCCC1	534669099	FITHHKBPXYAKQU-MRXNPFEDSA-N	296.455	2.716	0	50	CFAA	
CC(C)c1cc(N2CC(c3ncc(C4CC4)cn3)C2)ncn1	585134964	QXXMVQQARIAYDK-UHFFFAOYSA-N	295.390	2.871	0	50	CFAA	
CCC1(NC(=O)N(C)Cc2ncc(C)[nH]2)CCCC1	584902668	WVBMJNBFXJMRGV-UHFFFAOYSA-N	264.373	2.582	0	50	CFAA	
CC(C)OCCNc1cc(CO)ccc1Br	585137265	PLMLBKLOIVGVEQ-UHFFFAOYSA-N	288.185	2.778	0	50	CFAA	
CCC[C@]1(CO)CCCN(Cc2ccc3cc[nH]c3n2)C1	670465567	IVYPQURGRAPLBG-KRWDZBQOSA-N	287.407	2.938	0	50	CFAA	
CCc1nc(CN(C)Cc2cc(-c3ccccc3)on2)n[nH]1	670446689	QCYVXIQDDSDLFB-UHFFFAOYSA-N	297.362	2.654	0	50	CFAA	
NCc1ccc(NC(=O)c2c(Cl)n[nH]c2C2CC2)cc1	876808726	MPFDGWZMHFSCOQ-UHFFFAOYSA-N	290.754	2.652	0	50	CFAA	
O=C1Nc2cc(-c3cccc(CO)c3)ccc2CO1	1875344531	HECDZFQJDUDWNQ-UHFFFAOYSA-N	255.273	2.908	0	50	CFAA	
Cc1nc([C@H]2CCCN2C(=O)[C@H]2CCCSC2)[nH]c1C	1775984944	ZJARNASJJXEGDM-QWHCGFSZSA-N	293.436	2.833	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)c1	270191747	BZEMHIIJBJBJOS-AWEZNQCLSA-N	273.311	2.537	0	50	CFAA	
C[C@@]1(O)CCCN(C(=O)c2ccc3c(c2)CCCC3)C1	134102205	NGSSPTNWSOBHAR-QGZVFWFLSA-N	273.376	2.552	0	50	CFAA	
O=C(Nc1cccnc1)Nc1cccc2c1OCC2	1185693213	MUVGYRKMJISMGO-UHFFFAOYSA-N	255.277	2.661	0	50	CFAA	
CCc1cccc(CN2CCC[C@H](c3cn(C)nn3)C2)c1	1365346291	WBGIPGIJDOYCKB-INIZCTEOSA-N	284.407	2.757	0	50	CFAA	
Cc1nc(COc2cccc3c2OCCO3)oc1C	185796060	QMWDAXBLYPITOT-UHFFFAOYSA-N	261.277	2.642	0	50	CFAA	
Cc1cc(-c2csc(-c3cccc(C(N)=O)c3)n2)on1	185924221	BPYXBIOSSINBLL-UHFFFAOYSA-N	285.328	2.872	0	50	CFAA	
N#Cc1ccc([C@H](O)CN2CCc3ccccc3CC2)cc1	304227839	LYIAJAZUNHFYDZ-LJQANCHMSA-N	292.382	2.692	0	50	CFAA	
COC1CCN(c2nccnc2-c2ccccc2)CC1	408518582	OUJMFTOSUPXNFX-UHFFFAOYSA-N	269.348	2.759	0	50	CFAA	
CS[C@H](C)C(=O)Nc1ccc2sncc2c1	170607256	BERRHELROSBPDT-SSDOTTSWSA-N	252.364	2.986	0	50	CFAA	
CCc1nn(C)cc1/C=C1\N=C(c2cc(C)oc2C)OC1=O	584908348	BKMYVBUXWMBHRE-AUWJEWJLSA-N	299.330	2.537	0	50	CFAA	
Cc1cc(NCc2ccco2)ccc1C(=O)N(C)C	194908436	YXEOMLWQMFXZNJ-UHFFFAOYSA-N	258.321	2.902	0	50	CFAA	
O=C(c1ccnc(-n2ccnc2)c1)N(CC1CC1)C1CCC1	794390795	FDPXWYZNASYAIV-UHFFFAOYSA-N	296.374	2.672	0	50	CFAA	
Cc1nc(N2CCCC2)nc(NC[C@H]2CCCCO2)c1C	1529182241	YTFXGSNBNHCUES-CQSZACIVSA-N	290.411	2.675	0	50	CFAA	
CCCCn1nc(C)cc1NC(=O)c1cscn1	1529191934	KABUEMFZQDNJHD-UHFFFAOYSA-N	264.354	2.700	0	50	CFAA	
CCCCOc1ccc([C@H](N)CC(=O)OCC)cc1	4237674	FLGOHNJLZLMFIS-CQSZACIVSA-N	265.353	2.819	0	50	CFAA	in-vitro
CCc1noc(C)c1NC(=O)CNc1ccccc1	125478078	RKCTZQBKGKEYEL-UHFFFAOYSA-N	259.309	2.596	0	50	CFAA	
OCCC[C@@H]1CCN(c2nc3ccccc3s2)C1	450959172	XMAJMKAZFIBILO-LLVKDONJSA-N	262.378	2.895	0	50	CFAA	
Cc1cc(F)cc(C(=O)NC(C)(C)CCC(=O)O)c1	135177392	YKSYIAZARONZAG-UHFFFAOYSA-N	267.300	2.507	0	50	CFAA	
CCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O	2560860	HFYUUHWYXDNOPZ-JTQLQIEISA-N	259.346	2.743	0	50	CFAA	in-vitro
CC(=O)Nc1ccccc1NC(=O)COc1ccccc1C	447460	DTOLCYCABYXNMC-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
Cc1ccc(C(=O)COC(=O)c2ccco2)cc1C	453198	UDTDGBOUZKNRIU-UHFFFAOYSA-N	258.273	2.936	0	50	CFAA	
CC(=O)Oc1ccccc1-c1nncn1-c1ccccc1	12273925	MBBPBPURKGDVHG-UHFFFAOYSA-N	279.299	2.860	0	50	CFAA	
Cc1ccccc1CN1CCN(CC(C)C)CCC1=O	14962333	JDUJCAFEEASCQG-UHFFFAOYSA-N	274.408	2.685	0	50	CFAA	
NC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccccc1	16156171	OVXHCXQXXLLNRL-QZTJIDSGSA-N	294.398	2.778	0	50	CFAA	
O=C(CC(F)(F)F)NC1(c2cccc(F)c2)CC1	156532711	MPKMWICMNWEVDJ-UHFFFAOYSA-N	261.218	2.883	0	50	CFAA	
CC(=O)c1ccc(OC[C@@H]2CC3CCN2CC3)cc1F	1857686809	ISMFZHPKSMDJKB-ZDUSSCGKSA-N	277.339	2.891	0	50	CFAA	
Cn1nccc1-c1nccn1C1(c2ccccc2)CC1	1875245320	VDGQURMHPRRERG-UHFFFAOYSA-N	264.332	2.821	0	50	CFAA	
O=C(O)c1ccc2c(c1)CN(C(=O)c1cccc(F)c1)CC2	316967757	JEKDLNXMASFLTF-UHFFFAOYSA-N	299.301	2.722	0	50	CFAA	
Cc1cocc1C(=O)N[C@@H]1C[C@@H](C(=O)O)c2ccccc21	902018655	UJFXVFKWYJTPDL-TZMCWYRMSA-N	285.299	2.631	0	50	CFAA	
O=C(O)[C@]12CCC[C@H]1N(c1ccc(OC(F)F)cn1)CC2	910327795	MZJYRALAXQQRCH-YGRLFVJLSA-N	298.289	2.517	0	50	CFAA	
O=C(N[C@@H]1C=CCCC1)c1cc(=O)c2ccccc2o1	1116255228	RSAJUDAEGZDLME-LLVKDONJSA-N	269.300	2.632	0	50	CFAA	
Cc1ccc2c(c1)CCN2C(=O)c1cnn2c1C[C@@H](C)CC2	843573156	WUTHCAUAEBPZJX-ZDUSSCGKSA-N	295.386	2.977	0	50	CFAA	
Cc1nc2cc(NC(=O)[C@H]3C[C@@H]4C[C@@H]4C3)ccc2[nH]1	250842812	DSGFGMYDKCSULH-JGPRNRPPSA-N	255.321	2.856	0	50	CFAA	
CC(C)C[C@@H](C)CN1CCC(N2CCCNC2=O)CC1	225628004	ZCKBJMJLOGZICM-CQSZACIVSA-N	281.444	2.548	0	50	CFAA	
O=C(CNC(=O)c1ccc(Cl)cc1)NC1CCCCC1	4839423	UHRMEJWQHLZJKB-UHFFFAOYSA-N	294.782	2.519	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2[C@H](C)NCC[C@H]2C)cc1Cl	261653688	YLLSXLFNVGTHQZ-UHIISALHSA-N	280.799	2.765	0	50	CFAA	
O=C(NCc1ccccc1)NC[C@H]1C[C@H]2C=C[C@H]1C2	606428347	HKCVBMTWRVWICK-SOUVJXGZSA-N	256.349	2.698	0	50	CFAA	
Cc1ccnc(Cn2nc(C(F)F)cc2C(F)F)n1	952993076	VQQSWOTVCAGRSC-UHFFFAOYSA-N	274.221	2.905	0	50	CFAA	
Cc1cc(C)n(S(=O)(=O)c2ccc3ccccc3c2)n1	84506	HOWUKVOTBCIKAY-UHFFFAOYSA-N	286.356	2.890	0	50	CFAA	
CCOc1nc(C)ccc1-c1noc(-c2cccnc2)n1	498721	RPYZJOYUAVKOKW-UHFFFAOYSA-N	282.303	2.901	0	50	CFAA	
O=C(O)[C@@H]1C[C@]12CCCN(Cc1cc3cccnc3o1)C2	2325787114	BXZSLQIWXFQIQO-BBRMVZONSA-N	286.331	2.515	0	50	CFAA	
C[C@@H]1CNC[C@H]1Cc1nc(-c2ccc3ncccc3c2)no1	904572415	IXHYMWNKINWGOC-BXUZGUMPSA-N	294.358	2.683	0	50	CFAA	
COc1ccc(COC(=O)Cc2ccccc2)cc1	403155	VCYWCSZLXMMLLE-UHFFFAOYSA-N	256.301	2.981	0	50	CFAA	endogenous,in-man
CC1=C[C@H](C)C(=O)N(C[C@H](C)N2CCCC2)C(C)=C1	1721918	SJFGMTIVTZSZIV-ZFWWWQNUSA-N	262.397	2.799	0	50	CFAA	
O=C(O)CSc1ncnc2c1oc1ccccc12	3442028	HALDSIZWNUXVID-UHFFFAOYSA-N	260.274	2.553	0	50	CFAA	
COc1ccc(C(=O)COC(=O)c2ccccc2)cc1	4011639	GEQWGCROHCOYEV-UHFFFAOYSA-N	270.284	2.735	0	50	CFAA	
COc1cccc(OCc2nc(-c3ccccn3)no2)c1	4151814	PIVFEFZFLWXMTP-UHFFFAOYSA-N	283.287	2.719	0	50	CFAA	
C[C@@H]1CCCN(CCCOc2ccc(C=O)cc2)C1	4840930	HMFBUSMMRGDVNG-CQSZACIVSA-N	261.365	3.000	0	50	CFAA	
CCn1c(C)cc(C(=O)CSc2nnc(N)s2)c1C	7534441	PTCDXZUHGXUAQE-UHFFFAOYSA-N	296.421	2.534	0	50	CFAA	
Cc1csc(CCCNC(=O)CCc2cccnc2)n1	102304201	LQFUFCHGDQNHCS-UHFFFAOYSA-N	289.404	2.528	0	50	CFAA	
C[C@H](NC[C@@H](c1ccco1)N1CCCC1)c1ccn(C)n1	414059653	WWEJDVMKUUWDTK-ZFWWWQNUSA-N	288.395	2.501	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@](C)(Cc1ccc(F)cc1)C(=O)O	8700682	FYZOMAOEKLIUIA-HNNXBMFYSA-N	297.326	2.736	0	50	CFAA	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Cl)cc1	100006733	LVBNTQRVWHUJOP-RYUDHWBXSA-N	261.708	2.796	0	50	CFAA	
Cc1nn(CC(=O)OC(C)(C)C)c(C)c1Br	109713023	JNRKBPSERBRDOO-UHFFFAOYSA-N	289.173	2.604	0	50	CFAA	
CN(CCn1cnc2ccccc21)C(=O)c1cccs1	1857677547	HNDDWKWKLXBYIC-UHFFFAOYSA-N	285.372	2.870	0	50	CFAA	
C[C@@H](c1ccccn1)N(C)Cc1ccc(-n2cncn2)cc1	65371793	KELDDCWUZOXMRE-AWEZNQCLSA-N	293.374	2.855	0	50	CFAA	
CCc1nccn1[C@@H]1CCCN(C[C@H]2CCC=CO2)C1	248827526	GREDNBBARQQPKF-HUUCEWRRSA-N	275.396	2.775	0	50	CFAA	
CN(C)CCNCCOc1ccc(Cc2ccccc2)cc1	20418737	AFWXCHOCBXFOCI-UHFFFAOYSA-N	298.430	2.807	0	50	CFAA	
Cc1cc(OCCN2CCOCC2)cc(C(C)C)c1	20118530	LWAXXJPPGHRYTC-UHFFFAOYSA-N	263.381	2.829	0	50	CFAA	
O=C1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cc(C2CC2)on1	253393745	LEYOYILUJHJRIQ-AAEUAGOBSA-N	288.347	2.526	0	50	CFAA	
O=C(O)C[C@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	317079421	NXKMQGFLFCEDLF-ABHRYQDASA-N	297.354	2.804	0	50	CFAA	
CN(C)c1ncc(C(F)(F)F)cc1Br	66323327	FUNDGOBXPPEITN-UHFFFAOYSA-N	269.064	2.929	0	50	CFAA	
COCCN(C)Cc1ccccc1Br	32917441	JBQACUJJCAEOPQ-UHFFFAOYSA-N	258.159	2.527	0	50	CFAA	
COc1ccc(F)c(CN(C)C[C@@H]2CCCCO2)c1	216528085	NRNSFENJVMJVIA-AWEZNQCLSA-N	267.344	2.835	0	50	CFAA	
Cc1cccc([C@@H]2CCCN2C(=O)c2ccn(C)n2)c1	36619685	MMEXKYROYFJYID-HNNXBMFYSA-N	269.348	2.706	0	50	CFAA	
Cc1cnc(CN(C)C(=O)c2ccccc2OC(F)F)[nH]1	215559867	SNPYMXJLTSONRM-UHFFFAOYSA-N	295.289	2.592	0	50	CFAA	
c1ccc2c(c1)CCC[C@@]21C[C@H]1CNCc1cncnc1	151405047	KALNASUXUJYUKF-WMZOPIPTSA-N	279.387	2.860	0	50	CFAA	
CCn1ccnc1[C@H](C)NC(=O)N1CCC2(CCC2)C1	333059046	DAOFLPNGAYJQOE-LBPRGKRZSA-N	276.384	2.550	0	50	CFAA	
Cc1ccc2c(c1)CCN2C(=O)c1c(C)coc1CC(=O)O	262872174	GCWBGVZBDMWXFL-UHFFFAOYSA-N	299.326	2.726	0	50	CFAA	
CN(C)c1cccc(CNC(=O)NC2CCCCCC2)n1	157349697	ZMUUDLLNYPKBSK-UHFFFAOYSA-N	290.411	2.670	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)NCCc2ccc(C)cc2C)C1	76557338	FFKRQMITTKUKHT-MRXNPFEDSA-N	290.407	2.666	0	50	CFAA	
COc1ccc(-c2nc(N(C)C)no2)cc1-c1ccccn1	339034039	NDFDWDRODVUSHP-UHFFFAOYSA-N	296.330	2.873	0	50	CFAA	
CC1(C)CCC[C@@H](CNC(=O)N2CCC(C(=O)O)CC2)C1	263408769	UKQQHFISLLFZAX-GFCCVEGCSA-N	296.411	2.709	0	50	CFAA	
CCN1CCC[C@@H](N2CCC[C@H](CCCOC)C2)C1	42437812	NPFJQSFDXRVZQX-HZPDHXFCSA-N	268.445	2.609	0	50	CFAA	
NC[C@H]1CCCCN1C(=O)c1ccc(-c2ccccc2)[nH]1	178492259	ZWDVEAPJHFAIDS-CQSZACIVSA-N	283.375	2.635	0	50	CFAA	
Cc1cc(CNc2nccc(C)n2)cc(N2CCCC2)n1	291093978	JQEQCIXDEHSGJG-UHFFFAOYSA-N	283.379	2.701	0	50	CFAA	
COCc1ccc(C(=O)N2CCC[C@H](CSC)C2)o1	96136970	RUQRDZTXCOHIDC-NSHDSACASA-N	283.393	2.641	0	50	CFAA	
CCc1nc(C)sc1-c1nc([C@H]2CCOC2)no1	96131996	JUOBLEYBQIBRGJ-QMMMGPOBSA-N	265.338	2.568	0	50	CFAA	
Cc1ccc([C@H](C(=O)NCc2ccc(O)cc2)N(C)C)cc1	91593922	KCNNFEUGXNNICW-QGZVFWFLSA-N	298.386	2.620	0	50	CFAA	
COC(=O)C(F)(F)c1ccccc1OC(F)(F)F	97757053	CTCCTVRCRSDKEB-UHFFFAOYSA-N	270.153	2.850	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](C)c2ncc(C(=O)O)s2)s1	621608079	JOECAJQHQITOJA-SSDOTTSWSA-N	296.373	2.702	0	50	CFAA	
COc1cccc(S(=O)(=O)Nc2cc(F)ccc2C)c1	252491600	LOINRHWSPNUQBQ-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
C[C@H]1[C@@H](O)CCCN1C(=O)Nc1ccsc1Cl	297854590	OYSAZHUHQXOSGH-CBAPKCEASA-N	274.773	2.779	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@]2(C)CCNC2)C1	299739188	LQPZLHPDCCCFFA-IIDMSEBBSA-N	286.419	2.699	0	50	CFAA	
COc1cc(F)c([C@@H](C)N[C@H]2C[C@@H]3COC[C@@H]32)cc1OC	952992744	ADDSHZNZHQEIAM-KLTVKPSUSA-N	295.354	2.528	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C[C@@H]2C[C@H]2C(=O)O)CC1	1875294988	AJPQWGGLGDKLQU-VXGBXAGGSA-N	283.368	2.744	0	50	CFAA	
Cc1cccc(OCC(=O)N(C)CC2CC(F)C2)c1	1875296153	HTFJFUGVVGALGL-UHFFFAOYSA-N	265.328	2.580	0	50	CFAA	
O=C(Nc1nc2cccc(F)c2[nH]1)c1ccccc1	1875344323	CBPJSQPAOLYNBO-UHFFFAOYSA-N	255.252	2.954	0	50	CFAA	
O=C(N1CC[C@H](c2ccccc2)C1)[C@@]1(O)C[C@H]2CC[C@H]1C2	1875355821	AUMXZZFZOSEDHS-OWIUFQIYSA-N	285.387	2.554	0	50	CFAA	
CC(=O)N(C)CCc1nc(-c2cncc(C)c2)cs1	170088842	YQVHEFCZXRTPDQ-UHFFFAOYSA-N	275.377	2.534	0	50	CFAA	
CCO[C@@H]1C[C@](CO)(NCc2ccc(C)c(C)c2)C1(C)C	170602236	XQTUZDYBOSXPBN-SJLPKXTDSA-N	291.435	2.959	0	50	CFAA	
O=C(CCC1CCC1)N[C@@H](C(=O)O)c1ccccc1	170676071	PZTZTCRKGCCZGU-CQSZACIVSA-N	261.321	2.509	0	50	CFAA	
Cc1cc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)no1	189366309	JBERQKXWDREGLP-PWSUYJOCSA-N	281.356	2.556	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)/C=C(\C)c1ccc(F)cc1F	585086699	ZDCLGCPOOJRCCK-YKWSONSWSA-N	294.345	2.579	0	50	CFAA	
COc1cccc(OC)c1SCc1cnn(C)c1	191291099	HDQZEWLHXRKEMF-UHFFFAOYSA-N	264.350	2.730	0	50	CFAA	
Cc1cncc(CCN[C@@H]2CCCc3c(O)cccc32)n1	649592841	YRWDGMKWVZNNKO-MRXNPFEDSA-N	283.375	2.700	0	50	CFAA	
C[C@@H](c1ccncc1)N(C)Cc1ccccc1C(=O)O	67713518	HMHMCTZQKGKDRT-LBPRGKRZSA-N	270.332	2.973	0	50	CFAA	
COC[C@H](c1ccccn1)N(C)CCc1cccc(C)n1	1506400234	VJMZGYNQDRDTCO-QGZVFWFLSA-N	285.391	2.647	0	50	CFAA	
CC1=C(C(=O)N2CCc3ccc(F)cc3[C@H]2C)OCCO1	1506421610	KGRIPAQIZKRGMS-SNVBAGLBSA-N	291.322	2.550	0	50	CFAA	
Cc1ccc(-c2nnc(NC(=O)COC(C)C)s2)cc1	1506418359	XBYPIRDZWGFRPI-UHFFFAOYSA-N	291.376	2.877	0	50	CFAA	
O=C(O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	157021	DLJNNINHDYILFL-UHFFFAOYSA-N	288.143	2.697	0	50	CFAA	in-vitro
c1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1	5298467	OIUXDNFIIPLWDV-NSHDSACASA-N	261.350	2.786	0	50	CFAA	
Cc1cc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)no1	13326996	OMMVSTIVNXUGKV-UHFFFAOYSA-N	293.348	2.519	0	50	CFAA	
COC(=O)c1sc(NC(=O)c2ccc(C)s2)nc1C	13746675	LUHQEIYONHQVON-UHFFFAOYSA-N	296.373	2.860	0	50	CFAA	
FC(F)(F)c1cc(Cl)nc(N2CCCC2)n1	19090422	FCCBRENRXUGWIT-UHFFFAOYSA-N	251.639	2.749	0	50	CFAA	
CN(C)c1cccc(C(=O)N2CCOC3(CCCC3)C2)c1	150954531	KJBSKDRFVBAXNU-UHFFFAOYSA-N	288.391	2.538	0	50	CFAA	
CC1CCN(C(=S)c2ccc3c(c2)OCO3)CC1	2866491	NSDXBJZGYJFKIB-UHFFFAOYSA-N	263.362	2.823	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C)c1	340442	UXTUZDVBTDNMIU-CHWSQXEVSA-N	273.332	2.909	0	50	CFAA	
Cc1ncsc1C(=O)NCCc1ccc2[nH]ccc2c1	225659464	RBWUWGOHVWROGU-UHFFFAOYSA-N	285.372	2.905	0	50	CFAA	
C[C@]1(C(=O)N2CCC(c3ccncc3)CC2)CCCCO1	335120109	IHVYCUHPFKQUSI-QGZVFWFLSA-N	288.391	2.747	0	50	CFAA	
Fc1ccc(F)c(NCc2noc(C3CCOCC3)n2)c1	153412666	WREBSSJWUUNUNU-UHFFFAOYSA-N	295.289	2.854	0	50	CFAA	
COc1nscc1CN(C)c1ncnc2sccc12	1120881478	LQHUHLHZONZPCI-UHFFFAOYSA-N	292.389	2.793	0	50	CFAA	
CN(C)c1ccc(C(=O)N[C@@H]2C[C@@H](O)c3ccccc32)cc1	857318405	ZUHAXGYLROATEZ-IAGOWNOFSA-N	296.370	2.661	0	50	CFAA	
O=C(NCCNc1ccnc2c(O)cccc12)C1CCCC1	2325741911	GFDFOXVIVCCYRK-UHFFFAOYSA-N	299.374	2.659	0	50	CFAA	
O[C@H](CNCCc1ccc(Cl)cc1Cl)C1CC1	840733977	ZJMOWUXVUXNLRV-CYBMUJFWSA-N	274.191	2.896	0	50	CFAA	
Cn1cnc2cccc(CNC(=O)Nc3ccccc3)c21	2325865331	YNOLJQDBDZITJH-UHFFFAOYSA-N	280.331	2.895	0	50	CFAA	
COC(=O)c1cc(C)ccc1OCc1cc(Cl)n(C)n1	863456935	OIJACQGZTRJCPW-UHFFFAOYSA-N	294.738	2.748	0	50	CFAA	
O=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1Cc1ccccc1	82595	OUGCHYRTQPEQEX-QWHCGFSZSA-N	275.735	2.704	0	50	CFAA	
COc1ccc(C)cc1NC(=O)c1ccc(O)cc1	131812	SXEYSBVFUSOIHC-UHFFFAOYSA-N	257.289	2.962	0	50	CFAA	
FC(F)(F)c1nnc2n1N=C(c1ccccc1)CS2	504027	QYFIZGWOQCLZQL-UHFFFAOYSA-N	284.266	2.655	0	50	CFAA	
Cn1cnnc1SCCOc1ccc(Cl)cc1	2179576	IYDUUZACPJQNKY-UHFFFAOYSA-N	269.757	2.640	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2ocnc2CC2CC2)cc1	2356141660	KLZNEQHFZJQTAN-UHFFFAOYSA-N	277.345	2.698	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)CN1	4241513	MMZUHXUJQSMMAV-PBHICJAKSA-N	281.355	2.959	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CCO)c1ccccc1	4290913	SMEMODSNLZWKBF-LBPRGKRZSA-N	251.326	2.635	0	50	CFAA	
Cc1cnn(CCN2Cc3ccccc3OC(C)(C)C2)c1	344104094	GOFVIFLYYQNXGU-UHFFFAOYSA-N	285.391	2.865	0	50	CFAA	
CCCN(C)[C@H]1CCCN(c2cccc(F)c2)C1=O	115538140	WMVQAGGYLJQQBY-AWEZNQCLSA-N	264.344	2.663	0	50	CFAA	
COCCN(Cc1ccc(C)o1)C(=O)[C@H]1Cc2ccccc21	347977237	WPSLZJBKJWFCFY-KRWDZBQOSA-N	299.370	2.903	0	50	CFAA	
Cc1noc([C@H](NC(=O)c2ccccc2)C(C)C)n1	112028211	YHBNKSQKSPGZPW-GFCCVEGCSA-N	259.309	2.505	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)[C@@H]1C	118282489	KPODUTRDRLMWFN-QNWJLWSRSA-N	251.395	2.551	0	50	CFAA	
O[C@H](CN1CCC[C@@H](N2CCCCC2)C1)c1ccccc1	229897043	UKKHXZPANGNSCE-QZTJIDSGSA-N	288.435	2.670	0	50	CFAA	
CC(C)(C)C1CCN(NC(=O)[C@H]2CC2(C)C)CC1	252478514	AOQUOCBVLVEBSN-GFCCVEGCSA-N	252.402	2.822	0	50	CFAA	
C[C@@H]1CN(c2nnc(C(F)(F)F)s2)C[C@@H](C2CC2)O1	328594813	CBTIPDKIJHGJIW-SVRRBLITSA-N	293.314	2.561	0	50	CFAA	
CC(C)N(CCc1ccccc1)C(=O)[C@@H]1CCOC1	67674865	RMLODZACMTWPJK-OAHLLOKOSA-N	261.365	2.503	0	50	CFAA	
Cn1c(=O)[nH]c2ccc(NC(=O)CCC3CCCC3)cc21	282719545	ZDSYMYMRBUCAQL-UHFFFAOYSA-N	287.363	2.776	0	50	CFAA	
CCN(CC)C[C@@H](C)[C@@H](C)OC(=O)c1ccc(O)cc1	2900288	WGGFZEPTHKRXIN-CHWSQXEVSA-N	279.380	2.915	0	50	CFAA	
C[C@@H](c1cccc(Br)c1)N1CCN(C)CC1	120079573	JCLRAUPHBNMYIV-NSHDSACASA-N	283.213	2.758	0	50	CFAA	
CCc1ccc(C(=O)O)cc1I	39951733	TUAVSACXCXUOSJ-UHFFFAOYSA-N	276.073	2.552	0	50	CFAA	in-vitro
Cc1[nH]nc(C(=O)Nc2cccc(-c3nccn3C)c2)c1C	359930564	RWWUQIPPZGUWJD-UHFFFAOYSA-N	295.346	2.679	0	50	CFAA	
CSc1ncccc1C(=O)NCCCc1ccccn1	219129559	UYTCYPQSGOOPRG-UHFFFAOYSA-N	287.388	2.561	0	50	CFAA	
Cc1cc(C(C)(C)C)ccc1OCCCCNCCN	39960860	OHABFNBGVCDIAS-UHFFFAOYSA-N	278.440	3.000	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)CCc3cccnc3)C[C@@H]2C1	71765603	CJXSAHNLBSCDND-CVEARBPZSA-N	270.376	2.829	0	50	CFAA	
CC[C@H](C(=O)OC(C)(C)C)N1CCC(c2cnc[nH]2)CC1	373813844	YAHPFIUXNNITGI-CQSZACIVSA-N	293.411	2.709	0	50	CFAA	
CC1(CNC(=O)c2cccc(-c3ccco3)c2)COC1	215983814	DSHAKVBVAJRVFM-UHFFFAOYSA-N	271.316	2.713	0	50	CFAA	
COc1cccc2c1OCCCN(Cc1cc(C)no1)C2	216342114	MNLSXRMQIUGKMW-UHFFFAOYSA-N	288.347	2.776	0	50	CFAA	
Cc1cc(C)nc(N2CCC[C@@H](Cn3ccnc3C)C2)n1	72351955	HSCGBXMJOJGCPL-HNNXBMFYSA-N	285.395	2.515	0	50	CFAA	
COCc1nc(CN2CCC[C@@](CO)(C(C)C)C2)cs1	339709579	XYFHROYKXNJTPZ-OAHLLOKOSA-N	298.452	2.520	0	50	CFAA	
N[C@H]1C[C@@H]2CCC[C@H](C1)N2C(=O)OCc1ccccc1	328578042	NGAGLLKONFYUIP-QKDCVEJESA-N	274.364	2.667	0	50	CFAA	
Cc1cnc(CN(C)C(=O)N[C@@H](C)CCC(C)C)[nH]1	426474070	BNFYCDBEHIPMEG-NSHDSACASA-N	266.389	2.684	0	50	CFAA	
CC(C)[C@@H](C)NC(=O)N(C)Cc1noc2c1CCCC2	426734011	MEIFMLYVDMRMER-LLVKDONJSA-N	279.384	2.739	0	50	CFAA	
COCc1cc(N(C)Cc2ccc(C)s2)ncn1	95369064	LNLMYUZUNMDVFQ-UHFFFAOYSA-N	263.366	2.629	0	50	CFAA	
COc1c(C)cnc(CN2CC[C@](C)(O)C(C)(C)C2)c1C	91745590	YMNACQHSHIOTON-KRWDZBQOSA-N	292.423	2.690	0	50	CFAA	
O=C1CCCCCN1CCc1ncnn1C1CCCCC1	91255665	NMQKWFHEYFVIJI-UHFFFAOYSA-N	290.411	2.728	0	50	CFAA	
CC[C@@H](C)Oc1cccc(CNC(=O)NCCF)c1	534662617	ZCIWWMPDGXBTNN-LLVKDONJSA-N	268.332	2.633	0	50	CFAA	
C[C@H](Cc1ccc(F)cc1)N[C@H](CO)C(C)(C)C	200522072	LJBUFEVQGHDCGF-BXUZGUMPSA-N	253.361	2.753	0	50	CFAA	
CCCN(Cc1nc(C(=O)O)co1)Cc1ccccc1F	656764523	BWWHFEDQCNAGKB-UHFFFAOYSA-N	292.310	2.924	0	50	CFAA	
Cc1oc(-c2ccc(NC(=O)c3ccoc3)cc2)nc1CN	827469531	XIQIBLGDKMZXDF-UHFFFAOYSA-N	297.314	2.954	0	50	CFAA	
CCCCS(=O)(=O)NCc1sc(CCC)nc1C	822880401	HVBPGYKHYDJCRN-UHFFFAOYSA-N	290.454	2.624	0	50	CFAA	
COCc1nc(-c2cccc3c(C)c(C)[nH]c23)n[nH]1	584887214	GTUJHDQAXCHVPT-UHFFFAOYSA-N	256.309	2.716	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@H]2CCN(C)[C@H](C)C2)C12CCCC2	241969512	UWXAJPDRJCFLFO-FXUDXRNXSA-N	280.456	2.797	0	50	CFAA	
CC(C)[C@@](C)(O)CNCc1cc(O)cc(Cl)c1	892956167	SUTSLVLTQRMJBW-ZDUSSCGKSA-N	257.761	2.542	0	50	CFAA	
Fc1cc(Cl)cnc1NC[C@H]1CCO[C@@H]1c1cn[nH]c1	888078186	VVBCTGDHCMIWHF-PELKAZGASA-N	296.733	2.787	0	50	CFAA	
C=CC(=O)NCCCCc1nc(-c2ccccn2)cs1	1336680811	FXKCQAFJGIMZSU-UHFFFAOYSA-N	287.388	2.830	0	50	CFAA	
CC(C)O[C@@H]1C[C@H](NC[C@H]2CCn3ccnc3C2)C1(C)C	894047993	GUPOZYVRASBRDO-SOUVJXGZSA-N	291.439	2.627	0	50	CFAA	
O=C(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(O)c1F	1181266565	IPJYAZDWQKJLIT-UHFFFAOYSA-N	298.277	2.569	0	50	CFAA	
Cc1cccc(C2(NC(=O)c3cncnc3)CCCC2)c1	273921135	JRCQQVUNBSTAFN-UHFFFAOYSA-N	281.359	2.984	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)CC[C@@H]1CCCCO1	110258286	FKOHXZASSKZYNA-AWEZNQCLSA-N	289.375	2.934	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2F)C1	171121407	WVXSKOFSONSOCC-SNVBAGLBSA-N	271.719	2.730	0	50	CFAA	
CNc1nc(C)cc(C(=O)N(C)[C@@H]2CCc3ccccc32)n1	280819301	RNJUZVZQKRUZLR-OAHLLOKOSA-N	296.374	2.586	0	50	CFAA	
C=CC(=O)N1C[C@H](C)Cc2cc(OC)c(OC)cc2[C@@H]1C	585141305	SMGFTSPAXKPVEE-NEPJUHHUSA-N	289.375	2.972	0	50	CFAA	
O=C(C[C@@H]1C=CCCC1)N1CCCC[C@@H]1c1ncon1	188160524	AZGMHSNYNVTWET-CHWSQXEVSA-N	275.352	2.870	0	50	CFAA	
CS(=O)(=O)c1cc(NC(=O)c2ccoc2)ccc1Cl	191427006	RBIYIPUITJFLNI-UHFFFAOYSA-N	299.735	2.589	0	50	CFAA	
COc1cccc(CN2CC[C@@H](c3cnn(C)c3)C2)c1F	192954992	DHLPKDNSQKBKKX-GFCCVEGCSA-N	289.354	2.557	0	50	CFAA	
Cc1nn(C)cc1-c1ccc([C@@H](C)C(=O)O)s1	657205488	MUYLBEAIBOIVSZ-SSDOTTSWSA-N	250.323	2.645	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccnc(F)c1	212372559	RXTIBAJZELLNBT-JFGNBEQYSA-N	250.317	2.775	0	50	CFAA	in-vitro
O=C(Nc1ccccc1)N1CCC[C@@]2(CCC[C@H]2O)C1	1704308321	HKUXRLKXKVBOEO-ZBFHGGJFSA-N	274.364	2.846	0	50	CFAA	
Cc1conc1C(=O)N1CCO[C@H](c2ccccc2)CC1	1615614794	JAXHIDLVXYFXIQ-AWEZNQCLSA-N	286.331	2.587	0	50	CFAA	
CC(=O)c1ccc(OS(=O)(=O)CC(C)(C)CF)cc1	1615586921	SHFMFLMNPKIZFK-UHFFFAOYSA-N	288.340	2.594	0	50	CFAA	
COc1cccc(C2=N/C(=C/c3ccco3)C(=O)O2)c1	430057	YUMBXJKSXOJLMC-UKTHLTGXSA-N	269.256	2.633	0	50	CFAA	
Cc1nccc(-c2nccn2[C@H]2COc3ccccc32)n1	1772815445	RRVGCRDTDYNZIZ-AWEZNQCLSA-N	278.315	2.630	0	50	CFAA	
OCc1ccnc(-c2ccc(O)c(OC(F)(F)F)c2)c1	1772808690	YMTKCMSHQJUJNX-UHFFFAOYSA-N	285.221	2.845	0	50	CFAA	
CC(C)NS(=O)(=O)c1cc(Cl)ccc1Cl	5384433	OYBIJLRIBFIESS-UHFFFAOYSA-N	268.165	2.680	0	50	CFAA	
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O	5999205	DXYUAIFZCFRPTH-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	endogenous,in-man
CC(C)N(C)C(=O)c1coc(COc2ccc(F)cc2)n1	12385736	PZNDJKOPAAPFCT-UHFFFAOYSA-N	292.310	2.873	0	50	CFAA	
CC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C	16578311	PVLWJYNJIAWGLX-UHFFFAOYSA-N	257.289	2.751	0	50	CFAA	
CCC[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1	19792701	GTEMCOJIXLWYQZ-HNNXBMFYSA-N	274.408	2.767	0	50	CFAA	
CCCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1cccs1	5596571	AJRPBGRDGWLDOI-GWCFXTLKSA-N	281.377	2.913	0	50	CFAA	
O=[S@@](O)c1cc(Br)ccc1Cl	202050181	JFHFGURZLLGCBO-UHFFFAOYSA-N	255.520	2.683	0	50	CFAA	
O=C(NCc1cccs1)c1cc(-c2ccco2)on1	3908377	BEGDDPMPCZZUMG-UHFFFAOYSA-N	274.301	2.926	0	50	CFAA	
OCc1cn(-c2ccc(F)cc2)nc1-c1cccnc1	2544976	XEZIYPBUILIKOM-UHFFFAOYSA-N	269.279	2.566	0	50	CFAA	
CCN1CCC[C@H](n2ccnc2-c2ccnc(OC)c2)C1	1857668217	QDYWQCYVGSTWKF-AWEZNQCLSA-N	286.379	2.611	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)O)cc1	320762	DWQBUXLRDLZXCD-GFCCVEGCSA-N	293.388	2.584	0	50	CFAA	in-vitro
COc1cccc(CN2CC[C@@H](c3nc(C)no3)C2)c1F	671488939	QWCHCZRWVLNVRQ-GFCCVEGCSA-N	291.326	2.515	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)Nc1ccccc1	252448797	SBAMBSLCKMLANG-CDGCEXEKSA-N	271.316	2.538	0	50	CFAA	
Cc1cc(NC(=O)CNc2cccc3c2ccn3C)on1	588898968	IUKVMIXYDVMYBX-UHFFFAOYSA-N	284.319	2.525	0	50	CFAA	
CC(C)(Cc1ccccc1)C(=O)N1CCN2CCC[C@@H]2C1	265621678	ZZSBRCHZYRNLJK-MRXNPFEDSA-N	286.419	2.562	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)Nc1cnn(CC(C)C)c1	266377068	KFOJTSKONBQHJU-UHFFFAOYSA-N	290.371	2.533	0	50	CFAA	
C[C@H](NCCC(=O)O)c1ccc(-c2ccncc2)cc1	818046238	NOMYLBOLRXPIQH-LBPRGKRZSA-N	270.332	2.874	0	50	CFAA	
COC(=O)CCN1CCCC[C@H]1c1ccc(C)o1	130954127	KRRPPPAONMUOLR-LBPRGKRZSA-N	251.326	2.678	0	50	CFAA	
CCOc1ccc(CNCC2CCNCC2)cc1OCC	10434686	NOEQBVKWDKAHIW-UHFFFAOYSA-N	292.423	2.573	0	50	CFAA	
CC(C)c1cc(NC(=O)c2ccnc(C(C)C)n2)n(C)n1	2100555649	ZWYKBHZIPJJKLX-UHFFFAOYSA-N	287.367	2.709	0	50	CFAA	
O=C1CCC[C@H](C(F)(F)C(=O)N2CC[C@@H](C3CC3)C2)C1	2325798653	MUNIEOFZCSGRJL-NEPJUHHUSA-N	285.334	2.640	0	50	CFAA	
Cc1cccc2cc(C(=O)N[C@H](C)c3cnccn3)[nH]c12	2325822774	OFNIBGMPTRNWAB-LLVKDONJSA-N	280.331	2.757	0	50	CFAA	
Cc1ccc([C@H](O)CN[C@H](C)CCc2cccnc2)o1	866271958	RGDXTQVHTNTMES-IUODEOHRSA-N	274.364	2.627	0	50	CFAA	
CCn1cc(Cl)cc1-c1nc(-c2cncn2C)no1	901984700	DCZMDYVWBDXUNW-UHFFFAOYSA-N	277.715	2.612	0	50	CFAA	
O=C(OCSc1ncnc2sccc12)C1CC1	915771391	GPGILEYRNNLBRH-UHFFFAOYSA-N	266.347	2.694	0	50	CFAA	
O=C(CSc1nc2ccccc2[nH]1)Nc1ccccn1	191276	KOGVXKHGWWOXJC-UHFFFAOYSA-N	284.344	2.689	0	50	CFAA	
Cc1ccc(OCCn2c(=O)oc3ccccc32)cc1	211367	LHARXGWCRVORMO-UHFFFAOYSA-N	269.300	2.982	0	50	CFAA	
O=C(O)c1cc(N2CCCCC2)nc2ccccc12	260647	QAZQTQYHAUPALD-UHFFFAOYSA-N	256.305	2.923	0	50	CFAA	
OC[C@@H]1CCCN1Cc1ccccc1C(F)(F)F	277154	BWRHLVGKMYKFLO-NSHDSACASA-N	259.271	2.662	0	50	CFAA	
CCOC(=O)CC(O)(c1ccccc1)c1ccccc1	402368	CPOPSLBZVNIING-UHFFFAOYSA-N	270.328	2.876	0	50	CFAA	
COc1ccc(-c2cc(C(=O)NCC(C)C)no2)cc1	423642	SBNKOYMOIIQUCV-UHFFFAOYSA-N	274.320	2.736	0	50	CFAA	
COc1ccc(Nc2nc(CC(=O)O)cs2)cc1	2584206	VCDNRCBZNCHSTF-UHFFFAOYSA-N	264.306	2.522	0	50	CFAA	
CCc1ccc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	2868893	ORQKMANGLIADRO-HUUCEWRRSA-N	289.375	2.756	0	50	CFAA	
Cc1cc(OCCCCNCCO)cc(C)c1Cl	2902917	DAWCTUUGFUYRIC-UHFFFAOYSA-N	271.788	2.698	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)NCCCc2ccccc2)c1	4869285	OCMMGGNBMOEAAN-UHFFFAOYSA-N	297.354	2.975	0	50	CFAA	
O=C(NC1CCCCCC1)c1cccc(-n2cnnc2)c1	6702698	IHOBRGWAHDWZIN-UHFFFAOYSA-N	284.363	2.720	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)CNC(=O)c1ccccc1	8079060	CIFBTHGRZHSNRK-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
C[C@H](NCc1ccnc(N2CCCCC2)c1)c1ncc[nH]1	225632537	WGXKJOJWSDGHOM-ZDUSSCGKSA-N	285.395	2.646	0	50	CFAA	
COCCN(Cc1sccc1C)C(=O)c1ccc[nH]1	55119485	YNHXYWZCJYLMOY-UHFFFAOYSA-N	278.377	2.673	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1	9450384	FSKXHOPHNTVMEV-UHFFFAOYSA-N	274.364	2.955	0	50	CFAA	
CC(C)c1csc([C@@H]2CCCN([C@H]3CCOC3=O)C2)n1	246938392	QRPMMCACBMADJF-YPMHNXCESA-N	294.420	2.761	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)C[C@H]1OCCc2ccccc21	115335787	QJWXFKQAQYFLFN-CQSZACIVSA-N	285.347	2.669	0	50	CFAA	
C[C@@H](CCc1ccccc1)NCCSc1cnn[nH]1	65398019	GAPVOTSQBOBUDA-LBPRGKRZSA-N	276.409	2.508	0	50	CFAA	
COCC[C@H](NC(=O)C1[C@@H]2CCC[C@@H]12)c1ccc(C)o1	230226507	ZXBAGUAFOZHJAQ-UPJWGTAASA-N	277.364	2.828	0	50	CFAA	
C[C@@](O)(CNc1ccc(F)cn1)c1ccsc1	252491285	LKTQWILZXLPSJA-GFCCVEGCSA-N	252.314	2.602	0	50	CFAA	
Clc1ccc2c(N3CCN4CCC[C@H]4C3)ncnc2c1	252452815	GCQBYOSHPFWXSL-LBPRGKRZSA-N	288.782	2.568	0	50	CFAA	
O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12	38935	DYARIVMCYYQNNQ-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vitro
O=C1C[C@@H](Cc2nccs2)CN1c1ccccc1	219517599	PGVXKLKRHWZVCX-LLVKDONJSA-N	258.346	2.739	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCNC[C@H]2C)c(C)s1	124465253	QKHWXYKNIAVPCJ-LLVKDONJSA-N	280.437	2.508	0	50	CFAA	
Cn1nncc1CNCCCCc1ccc(Cl)s1	284125880	XTCJFCZQMZUYKG-UHFFFAOYSA-N	284.816	2.643	0	50	CFAA	
CN(C[C@@H]1CCCN1C)c1nccc(C2CCCC2)n1	71776487	AHGVSCDZNROZPA-AWEZNQCLSA-N	274.412	2.665	0	50	CFAA	
COC[C@@H](NC(=O)N1CCC2(CCC2)CC1)c1ccco1	376690314	VQIPHIDDSCVATE-CYBMUJFWSA-N	292.379	2.943	0	50	CFAA	
COc1ccc(C(=O)N(C)[C@@H](C)c2ccncc2)o1	215676962	MPXVWGWLBCIUPF-JTQLQIEISA-N	260.293	2.516	0	50	CFAA	
F[C@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1	72167403	WIMBHLHYJIHAAM-ZDUSSCGKSA-N	282.322	2.945	0	50	CFAA	
CC1(O)CCN(c2nc(-c3cccc(Cl)c3)no2)CC1	177071953	JATDEDWHNOWBMV-UHFFFAOYSA-N	293.754	2.741	0	50	CFAA	
CC(C)N1CCN(Cc2cnc(-c3ccccc3)[nH]2)C[C@H]1C	43139803	MXEBPWWSMMUJEM-OAHLLOKOSA-N	298.434	2.991	0	50	CFAA	
COC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1	84939533	WYXUXMWISGBQGF-UONOGXRCSA-N	291.347	2.645	0	50	CFAA	
CCCCOc1cc(F)ccc1-c1nc(COC)n[nH]1	96163318	BHVSYMWFJBGNGV-UHFFFAOYSA-N	279.315	2.936	0	50	CFAA	
Fc1ccccc1[C@H](CNc1ccncn1)N1CCCC1	92001837	ZHYXYWIYOFMYQJ-HNNXBMFYSA-N	286.354	2.865	0	50	CFAA	
CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3cccnc3)[C@H]1[C@H]2C	239439028	ZIVNUWICSJWDPM-IHWGESPNSA-N	273.376	2.980	0	50	CFAA	
Nc1ncccc1CN1CCC(F)(c2ccccn2)CC1	294879806	ADXPZIYLKYOMJR-UHFFFAOYSA-N	286.354	2.520	0	50	CFAA	
CN(CCCc1ccco1)Cc1noc(C2CCC2)n1	244678586	IGHXUDXRVHNDNS-UHFFFAOYSA-N	275.352	2.995	0	50	CFAA	
CN1Cc2ccccc2C[C@H]1CNc1ncccc1F	823806272	JIXNJAKAENWAOQ-AWEZNQCLSA-N	271.339	2.689	0	50	CFAA	
Fc1cccc(-n2cc(CN[C@@H]3CCSC3)cn2)c1	584893323	QQNWDQODIRNTAJ-CYBMUJFWSA-N	277.368	2.607	0	50	CFAA	
O=C(CCCN1CCCC1)N1C[C@H]2CCC[C@@H](C2)C1	584884661	BBPIPQTUPCHRIC-GJZGRUSLSA-N	264.413	2.511	0	50	CFAA	
Cc1cc(C(=O)NCC=C(Cl)Cl)ns1	585131459	WRNLRXLFCOGMGU-UHFFFAOYSA-N	251.138	2.500	0	50	CFAA	
C=CC(=O)N(Cc1ccnn1C)c1cc(C)c(F)cc1F	1875388033	KKTNMQLBZKOZSZ-UHFFFAOYSA-N	291.301	2.726	0	50	CFAA	
c1coc(-c2cc(CN=c3cc[nH]c4cnccc34)no2)c1	1875328589	ACDSAHHKKPBULJ-UHFFFAOYSA-N	292.298	2.912	0	50	CFAA	
CC(C)(C)c1cc(Cn2ccc3cnccc3c2=O)on1	1875281169	SPMJQXNANAGEQN-UHFFFAOYSA-N	283.331	2.730	0	50	CFAA	
CCn1cc(NC(=O)N2C[C@H]3CC[C@@](C)(C2)C3(C)C)nn1	1875296932	VMKQHDBIEUYNFL-ABAIWWIYSA-N	291.399	2.588	0	50	CFAA	
CCOc1ccc(CN2CC=C[C@H]2CC)cc1CO	952986484	YKYOKBOGQGRQLB-OAHLLOKOSA-N	261.365	2.728	0	50	CFAA	
CSCC1CCN(Cc2ncccc2C)CC1	244874177	WWAGJLWBZGZDLK-UHFFFAOYSA-N	250.411	2.965	0	50	CFAA	
C/C(=C\c1ccc(C)cc1)C(=O)N(C)CCc1cnc[nH]1	1775987563	XDPYVOBBBTYWAL-GXDHUFHOSA-N	283.375	2.823	0	50	CFAA	
C[C@H]1CC(=O)C[C@@H](C)N1C(=O)OCc1ccccc1	91368689	VOMHDOIRSYDCPL-TXEJJXNPSA-N	261.321	2.765	0	50	CFAA	in-vitro
Fc1cc(Br)cn2c(Br)cnc12	95830785	ZDHQHYPDDBCOCJ-UHFFFAOYSA-N	293.921	2.998	0	50	CFAA	in-vitro
OCc1ccc(CN2CCOc3c2ccc(F)c3F)cc1	412039708	YUWQDWHSMFOHFO-UHFFFAOYSA-N	291.297	2.856	0	50	CFAA	
Cc1cc(Cc2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)n[nH]1	190373944	GHCGZRSSOIKNTJ-AAEUAGOBSA-N	290.367	2.611	0	50	CFAA	
CCc1ccccc1C(=O)N1CCCC[C@H]1c1nc[nH]n1	192441945	ZYDZCSCWJMESMI-AWEZNQCLSA-N	284.363	2.735	0	50	CFAA	
COc1ccc(OCc2cccnc2)cc1C(C)=O	193708549	CFPHICATZQHMID-UHFFFAOYSA-N	257.289	2.872	0	50	CFAA	
C[C@H]1CCCCN1C(=O)/C=C/c1ccc2c(c1)OCO2	443535	TUDXJCNIRDLWQB-WMADIVHISA-N	273.332	2.830	0	50	CFAA	
COC(=O)c1ccc(Br)cc1SC	238380524	YJLVEWVNFFFEAF-UHFFFAOYSA-N	261.140	2.958	0	50	CFAA	
Cc1ocnc1CNCc1cc(O)cc(Cl)c1	1875284627	BREAESKTJLFGLE-UHFFFAOYSA-N	252.701	2.632	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)CC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C2	1772819130	FMQUOFKHJVXTCV-FZISHSNOSA-N	289.419	2.576	0	50	CFAA	
CN1Cc2nnc(C3CCCCC3)n2-c2ccccc2C1=O	1775979427	VGBZXRWBMSTHKH-UHFFFAOYSA-N	296.374	2.901	0	50	CFAA	
Fc1ccc(N[C@H]2CCCN(Cc3cc[nH]n3)C2)cc1F	12444787	OOCMTGJVMZLXSC-LBPRGKRZSA-N	292.333	2.764	0	50	CFAA	
Cc1n[nH]c2c1[C@@H](c1cccc(F)c1)SCC(=O)N2	15670663	CZTPGQRWFNLDSW-GFCCVEGCSA-N	277.324	2.632	0	50	CFAA	
CC1=CC[C@@H]2C(=O)N(c3cc(C)ccc3O)C(=O)[C@H]2C1	18154305	VWYSZSOCMKAVEZ-RYUDHWBXSA-N	271.316	2.546	0	50	CFAA	
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12	18825330	TZBJGXHYKVUXJN-UHFFFAOYSA-N	270.240	2.577	0	50	CFAA	investigational,metabolite
FC1(F)CCN(c2cccc(C(F)(F)F)n2)C1	169725728	OXEWMGYKRBFCMV-UHFFFAOYSA-N	252.186	2.946	0	50	CFAA	
CC(C)(C)C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](N)C1	236629023	YLHNJBOWPHNYOF-UPJWGTAASA-N	252.402	2.541	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1	336505260	WTVWKTNTQPBPHV-ZIAGYGMSSA-N	289.306	2.675	0	50	CFAA	
CC[C@@H]1CN([C@@H](C)C(=O)O)CC[C@H]1c1ccccc1	267059496	SPDSXJSANDXCLR-GZBFAFLISA-N	261.365	2.975	0	50	CFAA	
O=C1COc2ccc(C(=O)c3ccc(Cl)cc3)cc2N1	37362157	CEUJBMXDYSMQEO-UHFFFAOYSA-N	287.702	2.902	0	50	CFAA	
CCc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1	148171	BKQRUBPVWCQFNV-UHFFFAOYSA-N	286.356	2.810	0	50	CFAA	
COc1ccccc1C(=O)N1CCc2ccccc2C1	169814	UOQHWRWNPLJENE-UHFFFAOYSA-N	267.328	2.894	0	50	CFAA	
COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1C	276830	JERWSVQHTYLELH-UHFFFAOYSA-N	299.326	2.834	0	50	CFAA	
O=C(OCCc1ccccc1)[C@@H](O)c1ccccc1	397604	ZDVMMJQLTIKAFC-HNNXBMFYSA-N	256.301	2.506	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)NC1CCCCCC1	2739238	YFAMPNHNVQEDKR-UHFFFAOYSA-N	255.749	2.526	0	50	CFAA	
CC1CCN(CCOCCOc2ccc(F)cc2)CC1	2956877	CISZUUWTVSBCCB-UHFFFAOYSA-N	281.371	2.953	0	50	CFAA	
Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1C	4384905	KEWIYRZSNOFJLB-UHFFFAOYSA-N	284.768	2.699	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2ccccc2Cl)CC1	6731264	MUUIXERSMGFRAM-UHFFFAOYSA-N	280.755	2.537	0	50	CFAA	
N[C@@H](CC(=O)N1CCC[C@@H]1CCc1ccccc1)C1CC1	225575131	KVNPBOJRHIVWSH-SJORKVTESA-N	286.419	2.738	0	50	CFAA	
CC[C@H](C)N(Cc1cccnc1)C(=O)CCSC	55284962	HHZNHEFRNPELNA-LBPRGKRZSA-N	266.410	2.962	0	50	CFAA	
Cc1nccc(NC(=O)c2ccc(-n3nccc3C)cc2)n1	344895725	NVYJNVKMVUFGBE-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
CC(=O)NCCCc1nc(C2(c3ccccc3)CCC2)no1	20534519	KOAWSFHDMSHMTD-UHFFFAOYSA-N	299.374	2.608	0	50	CFAA	
O=C(O)CCc1ncc(C(F)(F)F)cc1Cl	5425811	FFAQNTURDIPVTO-UHFFFAOYSA-N	253.607	2.771	0	50	CFAA	
O=C(O)c1cc(Br)ccc1-n1cccc1	26506366	SMRANFSYHYJPIM-UHFFFAOYSA-N	266.094	2.938	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1ccc2nonc2c1	65496755	ZYVWBXJYUCMOTF-JTQLQIEISA-N	263.341	2.516	0	50	CFAA	
Cc1nc(C)c(CN(Cc2nccn2C)C(C)C)s1	67459642	ACJMQLXITGAKNH-UHFFFAOYSA-N	278.425	2.904	0	50	CFAA	
CC(C)N1C[C@@H](c2ncc(-c3ccccc3)[nH]2)CC1=O	23543120	DVEJRGHBENRHGG-ZDUSSCGKSA-N	269.348	2.801	0	50	CFAA	
Cc1cccc([C@H](C)NC(=O)N[C@@H]2CC23CCOCC3)c1	333041677	AFYKADSQFDJYKJ-DZGCQCFKSA-N	288.391	2.924	0	50	CFAA	
CC[C@H](OC)c1n[nH]c(=O)n1-c1ccc2ccccc2c1	65373710	IHTHGKLJRWIBDE-AWEZNQCLSA-N	283.331	2.811	0	50	CFAA	
C[C@H](NC(=O)[C@H]1O[C@H](C)C[C@@H]1C)c1ccc(F)c(F)c1	252523132	BYFACPQTBQDYMB-JIXVBMEVSA-N	283.318	2.956	0	50	CFAA	
CC[C@@H]1CN(Cc2cnn(C)c2C2CC2)CCN1C(C)C	72168540	MNCGUEXDKWRMKO-MRXNPFEDSA-N	290.455	2.602	0	50	CFAA	
CC(C)[C@H]1CCC[C@H](NC(=O)c2ccncn2)CC1	332341083	PTKWSLQFWDAUDN-STQMWFEESA-N	261.369	2.811	0	50	CFAA	
Cc1cc(C)c2oc(N3CCn4cnnc4[C@H]3C)nc2c1	450479163	LUDQSGILSLHDHU-LLVKDONJSA-N	283.335	2.617	0	50	CFAA	
Cc1nc(C)c(C(=O)N2CCC[C@H](C[C@H]3CCOC3)C2)o1	369419216	QNBJYEFLEVTHJT-ZIAGYGMSSA-N	292.379	2.570	0	50	CFAA	
COCc1cc(C(=O)N2CC[C@H]2c2ccccc2F)no1	374034314	RUEYCBGUDPVFTL-AWEZNQCLSA-N	290.294	2.547	0	50	CFAA	
O=C([C@H]1CO1)N1CCc2ccccc2[C@H]1c1ccccc1	219954955	AAMDXXRUDGYKSA-IAGOWNOFSA-N	279.339	2.560	0	50	CFAA	
Cc1cc(CCCOCc2ccccc2)nc(N)n1	82133507	PCHQBOSXDWYHEP-UHFFFAOYSA-N	257.337	2.517	0	50	CFAA	
Cn1ccc2ccc(C(=O)NCc3cccnc3)cc21	40268596	YSXZJDLRILWHJK-UHFFFAOYSA-N	265.316	2.503	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)NCCc2csc3ccccc23)C1	178429518	LMIDOZHLOQRPTQ-WCQYABFASA-N	288.416	2.687	0	50	CFAA	
c1ccc2c(-c3nc([C@H]4CCOC4)no3)ccnc2c1	96150915	NPXOVCRMEBMVCB-JTQLQIEISA-N	267.288	2.789	0	50	CFAA	
COc1ccc(C(=O)CC(=O)c2ccccc2)c(O)c1	95092835	JZKDEMPGCWWFCP-UHFFFAOYSA-N	270.284	2.857	0	50	CFAA	
CCCCOC(=O)NC[C@@H]1COc2ccccc2C1	96164223	YMCVQANYFFLLDG-GFCCVEGCSA-N	263.337	2.764	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(N2C[C@H](C3CC3)[C@@H](N)C2)n1	92046262	HVMDKLGAZIKWCT-NEPJUHHUSA-N	285.313	2.582	0	50	CFAA	
C[C@@]1(c2ccccc2)CCCN(c2cc(N)ncn2)C1	95529395	CNFSEILQKGKEBD-MRXNPFEDSA-N	268.364	2.617	0	50	CFAA	
Fc1cc(I)nc(C(F)(F)F)c1	238607483	UTYYVSZCKYEINL-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NCCc1cccnc1	246282835	BPSSCHNKEAYMFJ-VNQPRFMTSA-N	287.407	2.987	0	50	CFAA	
CCCOc1ccccc1[C@@H](C)NC(=O)NCCF	534663434	FCPAIGJOGOZCJL-LLVKDONJSA-N	268.332	2.805	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)Cc2ccsc2)C1	584895280	UBDIEFSWMLSAMI-CYBMUJFWSA-N	267.394	2.566	0	50	CFAA	
O=C(COc1ccccc1F)N1CCCCCC1	789377	BCHPRGZRSHKPRU-UHFFFAOYSA-N	251.301	2.607	0	50	CFAA	
CCOC(=O)c1csc(/C=C/c2ncc(Cl)n2C)n1	585135821	DFFUZDLIMBMNHT-SNAWJCMRSA-N	297.767	2.877	0	50	CFAA	
Clc1ccncc1CN1CCC(c2cc[nH]n2)CC1	670451738	FAVNPVCVQSVOOH-UHFFFAOYSA-N	276.771	2.838	0	50	CFAA	
Cc1cc(=Nc2cc(C3CC3)n(C)n2)[nH]c(C(F)(F)F)n1	1875367650	ZZUVMALOJDGSKF-UHFFFAOYSA-N	297.284	2.580	0	50	CFAA	
c1ccc([C@H]2CN(c3cnc4ccccc4n3)CCO2)nc1	1167008870	FKURTRMGKUMPNA-MRXNPFEDSA-N	292.342	2.603	0	50	CFAA	
CC(C)[C@@H](CO)NC(=O)c1ccc2ccn(C(C)C)c2c1	888105519	ISGGXOVNEPHCTB-OAHLLOKOSA-N	288.391	2.969	0	50	CFAA	
Cc1cc(=O)oc2cc3c(cc12)C(=O)CC(C)(C)O3	886025151	AMXSPMHKEFQVEH-UHFFFAOYSA-N	258.273	2.845	0	50	CFAA	
COc1cccc(CN[C@@H](CO)c2ccccc2)c1C	585093573	CWKNFVQYRQXLGS-INIZCTEOSA-N	271.360	2.827	0	50	CFAA	
Cc1nn(C)c2ncc(NC(=O)N3CCCC4(CC4)C3)cc12	681175821	XMOLLJWGANGKGX-UHFFFAOYSA-N	299.378	2.685	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CCC[C@@H]21	738443087	UWIHAZAMAAEFAB-SCZZXKLOSA-N	251.717	2.751	0	50	CFAA	
O=C(O)[C@H](C(=O)Nc1cccc(Cl)c1O)C1CCCC1	663039665	DJEHNMOQCZOWGA-NSHDSACASA-N	297.738	2.875	0	50	CFAA	
CCCCNC(=O)c1cccc(Br)c1	2472217	FKQYEUJITUURPH-UHFFFAOYSA-N	256.143	2.979	0	50	CFAA	in-vitro
C[C@](CO)(NC(=O)c1oc2ccccc2c1Cl)C1CC1	1615046849	CYPORVMWRZHBLU-OAHLLOKOSA-N	293.750	2.977	0	50	CFAA	
O=C(NCc1cnoc1C1CC1)[C@H]1CCc2cccc(O)c21	1615585604	DMDOEYRNJSZNAF-ZDUSSCGKSA-N	298.342	2.604	0	50	CFAA	
Cc1ccc(C=Cc2nc(C)c(CC(=O)O)c(O)n2)s1	1857528985	CVZDEUDTXVDUBB-UHFFFAOYSA-N	290.344	2.658	0	50	CFAA	
CCNC(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1	16650433	HFYJKLHOUWXCOQ-UHFFFAOYSA-N	282.343	2.997	0	50	CFAA	
c1ccc(CCCN2CCN(Cc3cccnc3)CC2)cc1	19371123	BGSSPBLUQDEAFD-UHFFFAOYSA-N	295.430	2.832	0	50	CFAA	
CCc1nc(C)sc1CNC(=O)[C@]1(C)CCCCO1	1857692240	VSNWFPHFAQLXON-AWEZNQCLSA-N	282.409	2.589	0	50	CFAA	
Cc1ccc(-c2ccc([C@@H]3CNC(=O)C3)cc2)cn1	1875243265	YXPNAJURIMYKHW-HNNXBMFYSA-N	252.317	2.661	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1[C@H](C)CCC[C@H]1C	367756	QVODWCQSYNCBSF-CHWSQXEVSA-N	297.420	2.955	0	50	CFAA	
CO[C@H](C(=O)Nc1nc2c(Cl)cccc2n1C)C(C)C	330968401	BVXJJBIYHHXEHW-LBPRGKRZSA-N	295.770	2.836	0	50	CFAA	
COc1cccc(CS(=O)(=O)C2CCC(C)(C)CC2)n1	330940360	CGXIBDCQSCGUFR-UHFFFAOYSA-N	297.420	2.974	0	50	CFAA	
C[C@@H]1CC[C@H](CCC(=O)Nc2ccc(C(=O)O)cc2)O1	237387286	SPAJTOURDAXZRT-ZWNOBZJWSA-N	277.320	2.671	0	50	CFAA	
COc1cncc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c1	585127975	OCUREAFZQVZRBO-UBHSHLNASA-N	274.364	2.533	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)O)CN(c2cncc(-c3ccccc3)n2)C1	263198880	MEMGIFFDMHTXEE-GXTWGEPZSA-N	297.358	2.691	0	50	CFAA	
Cc1cc(COc2ccc([C@@H]3CCC(=O)N3)cc2)no1	902785022	MPSRDBPERAYDSS-AWEZNQCLSA-N	272.304	2.513	0	50	CFAA	
Cc1cc(Cc2nc(-c3ccc(NC(C)C)nc3)no2)no1	904154495	CBEKTICGFDRFOQ-UHFFFAOYSA-N	299.334	2.839	0	50	CFAA	
Cc1[nH]nc2c1CCCN2Cc1nnc(-c2ccccc2)o1	934306181	LVHDYUNKFAMLEG-UHFFFAOYSA-N	295.346	2.721	0	50	CFAA	
COc1ccc(C(=O)N2CCCCC2)cc1Cl	72437807	BTPFLKYLCYEXHR-UHFFFAOYSA-N	253.729	2.975	0	50	CFAA	
CCOC(=O)N1CCc2[nH]c3ccc(OC)cc3c2C1	33643	BMOAZFYVGHVGGC-UHFFFAOYSA-N	274.320	2.691	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1	1800411392	IVTUGBAJBIJVHX-IMRBUKKESA-N	251.757	2.543	0	50	CFAA	
c1ccc(Nc2ccc(OCc3nnn[nH]3)cc2)cc1	4710804	LNCITOZWPLRTFU-UHFFFAOYSA-N	267.292	2.522	0	50	CFAA	
O=C1CCC(=O)N1c1ccc(-c2cn3ccccc3n2)cc1	337682	KOMKNAQBRGZNMG-UHFFFAOYSA-N	291.310	2.655	0	50	CFAA	
O=C1CCCCN1C1CCC(N[C@@H]2C[C@@H]3C[C@@H]3C2)CC1	2325805052	LVJQBBOFCIHRKT-AURRFLRISA-N	276.424	2.698	0	50	CFAA	
Cc1nccnc1[C@@H](C)NC(=O)[C@H](C)c1cccs1	874664510	LEDOZSHIFAFSCJ-MWLCHTKSSA-N	275.377	2.827	0	50	CFAA	
COc1ccccc1NC(=O)c1ccc2c(c1)OCO2	30203	SWYRUPJFIGXWNQ-UHFFFAOYSA-N	271.272	2.676	0	50	CFAA	biogenic,in-vitro
COc1ccc(OCC(=O)Nc2ccc(C(C)=O)cc2)cc1	43938	VBIYCGDVKLJZKL-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
Cc1c(CN2CCCC[C@H]2C)c(=O)n(-c2ccccc2)n1C	183144	UBOCNBKJCORLRE-CQSZACIVSA-N	299.418	2.859	0	50	CFAA	
C[C@@H](CN1CCCCC1)OC(=O)COc1ccc(F)cc1	249848	UYXWPHIFLIFNDH-ZDUSSCGKSA-N	295.354	2.622	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)NC(C)(C)C)cc1	246437	ORXDMJZFDSXDQQ-UHFFFAOYSA-N	255.383	2.887	0	50	CFAA	
CCc1cccc(NC(=O)Nc2ccccc2C(N)=O)c1	397662	SHYMYZVGJCRNIA-UHFFFAOYSA-N	283.331	2.992	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ccc(OCC(=O)O)cc1	453274	GOGBSSYDIXETLE-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
O=c1c2ccccc2nc2n1-c1ccccc1CCC2	478623	VWMHGZOUVNZGBP-UHFFFAOYSA-N	262.312	2.874	0	50	CFAA	biogenic
COC(=O)c1c(N)sc2c1-c1ccc(OC)cc1CC2	2584857	RITWADYAQOVYSI-UHFFFAOYSA-N	289.356	2.891	0	50	CFAA	
CCCNC(=O)c1ccc(NC(=O)c2ccco2)cc1	2825591	LBUOUYMTYJNESS-UHFFFAOYSA-N	272.304	2.672	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccccc1O	2881279	HCAHLICNILWXSW-UHFFFAOYSA-N	257.289	2.582	0	50	CFAA	
COc1ccccc1CC(=O)NCCCc1ccccc1	3461116	QXGBJROHQUTLFP-UHFFFAOYSA-N	283.371	2.987	0	50	CFAA	
CC(C)OCCn1cnc2sc3c(c2c1=O)CCCC3	4425713	ZFINALFCOCCYHB-UHFFFAOYSA-N	292.404	2.762	0	50	CFAA	
O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O	6557585	UWQPLMCCTUJLSP-UHFFFAOYSA-N	266.252	2.730	0	50	CFAA	biogenic
O=C([C@@H]1C[C@@H]1c1cccnc1)N1CCCC[C@H]1c1cn[nH]c1	225309344	BUGSKMHPOHIPOF-OAGGEKHMSA-N	296.374	2.662	0	50	CFAA	
CCn1cncc1CNC[C@H]1CCc2ccccc21	417918956	BHYHZZCZIXCGHM-CQSZACIVSA-N	255.365	2.723	0	50	CFAA	
CC(C)C(=O)Nc1ccccc1C(=O)N1CCCCC1	50039153	RLYKHQUXHODIAH-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
CCC(CC)n1ncc(C)c1NC(=O)c1csnn1	55369674	YFZHVNGVWAVHEN-UHFFFAOYSA-N	279.369	2.656	0	50	CFAA	
Cc1cc(C)n2ncc(CN(C)[C@@H](C)c3ccccn3)c2n1	65407947	JDABTACQOMMOSO-AWEZNQCLSA-N	295.390	2.934	0	50	CFAA	
CC/C=C(\C)CN1CC[C@@H](CNC(=O)c2occc2C)C1	67587313	PLSDIMNUWXPBBU-WQPBDQAGSA-N	290.407	2.996	0	50	CFAA	
CCOC(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F	66351484	SLVXHAKCMVOQSY-MNOVXSKESA-N	289.347	2.535	0	50	CFAA	
CCN1CCN(CC[C@@H](C)c2ccc(C)o2)CC1	22077645	FPQOGANUUOVALW-CYBMUJFWSA-N	250.386	2.719	0	50	CFAA	
CC(=O)NC1CCN(Cc2cc(C)nc3ccccc23)CC1	172416775	NGEGACVXQYHVSG-UHFFFAOYSA-N	297.402	2.644	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cnns2)[C@@H]2CCCC[C@@H]12	229354545	DCZHVEOPIKGNBJ-OUAUKWLOSA-N	265.382	2.579	0	50	CFAA	
CCc1oc(C(=O)N2CC(C(F)(F)F)C2)cc1C	253420596	KXQHCYFZVJRFDS-UHFFFAOYSA-N	261.243	2.785	0	50	CFAA	
Cc1c[nH]nc1CN1CCC[C@H](O)c2cc(F)ccc21	365684204	ZVQYZLMAFNDQLA-HNNXBMFYSA-N	275.327	2.691	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1C[C@@H](C)N[C@H](C)C1	153411901	COIKARZCTHFCFS-RBSFLKMASA-N	274.408	2.697	0	50	CFAA	
COc1ccc2cc(CN3CCNC(=O)C[C@@H]3C)ccc2c1	368137368	ZPLFGAZLRLXLFK-ZDUSSCGKSA-N	298.386	2.559	0	50	CFAA	
c1ccc2c(CN3CCNC[C@H]3c3ccncc3)coc2c1	261926790	CIKKSEZYLHRSAO-KRWDZBQOSA-N	293.370	2.974	0	50	CFAA	
CN1C[C@@H](C(=O)N(C)c2ccccc2)c2ccccc2C1=O	336089322	ATVQPYXHIWGDDW-MRXNPFEDSA-N	294.354	2.519	0	50	CFAA	
Cc1cc(F)cc(C(=O)N[C@](C)(CC(=O)O)C(C)C)c1	262928444	JWQJBLQUSFETKV-OAHLLOKOSA-N	281.327	2.753	0	50	CFAA	
Cc1cc(C)c(CN[C@H](CO)C(C)(C)C)c(C)c1CO	32576290	KBILZPABZFPOPL-MRXNPFEDSA-N	279.424	2.601	0	50	CFAA	
Brc1ccc2ncc(Br)n2c1	38537171	OREHQDRYMUUZGL-UHFFFAOYSA-N	275.931	2.859	0	50	CFAA	in-vitro
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1	216608586	GRLYGYICNXISAZ-XBFCOCLRSA-N	288.347	2.936	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)C[C@@H](C)c1ccccc1	263249853	SQHFHGAVGCNRGR-VNHYZAJKSA-N	289.375	2.892	0	50	CFAA	
O=C1C[C@H](c2ccccc2)c2ncn(-c3cccnc3)c2N1	40268320	JYINUBGTVCYAJG-CQSZACIVSA-N	290.326	2.741	0	50	CFAA	
C[C@H]1CCN(CC2CCCCCC2)CC[S@@]1=O	335851603	CRLLIQSODGSHKZ-GUYCJALGSA-N	257.443	2.800	0	50	CFAA	
COc1cccc(-c2cc(C(F)(F)F)nc(O)n2)c1	41391237	ULZVWWSCAJVOEL-UHFFFAOYSA-N	270.210	2.877	0	50	CFAA	
COc1ccc(-c2cnn([C@H]3CCCCO3)c2)cn1	426551775	HXQGAHOXJKDHLV-CQSZACIVSA-N	259.309	2.653	0	50	CFAA	
CC[C@H](NC(=O)N[C@H]1CCCOCC1)c1c(C)noc1C	179675714	UEHPUIXUXLZEKF-STQMWFEESA-N	295.383	2.611	0	50	CFAA	
COc1ccc(-c2cncn2C)c2ccc(C)nc12	96153569	IBHWTLZBRDFGBH-UHFFFAOYSA-N	253.305	2.952	0	50	CFAA	
CSc1ccccc1[C@H](C(=O)O)N1CCCC1	95379802	KTUKBGCKVSQIMW-GFCCVEGCSA-N	251.351	2.630	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@]1(O)C1CC1	91997291	PEDVSIONUDJGLU-BMIGLBTASA-N	279.767	2.573	0	50	CFAA	
Cc1ccc(CCc2nc([C@@H]3CCOC3)no2)cc1	96164925	KSFPWMLLFNKWKK-CYBMUJFWSA-N	258.321	2.667	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)NC[C@H]3CCCN3)[nH]c12	91736560	YNESLUGYEXGPDJ-CYBMUJFWSA-N	285.391	2.575	0	50	CFAA	
C[C@H](CC(=O)N1CC2(CCOC2)C1)c1c[nH]c2ccccc12	294607042	XXIHKLMHUPVSEZ-CYBMUJFWSA-N	298.386	2.910	0	50	CFAA	
COC(=O)c1cccc(-c2cccc(S(C)(=O)=O)c2)c1	97757316	ONCGOAINUXOXFI-UHFFFAOYSA-N	290.340	2.544	0	50	CFAA	
COCCOc1ccc(-c2ccc(CN(C)C)cn2)cc1	97775750	VRVJEORCRPPVAE-UHFFFAOYSA-N	286.375	2.835	0	50	CFAA	
Cc1cc(NC(=O)NC[C@@H](C)c2ncc(C)s2)no1	182708329	OLYAAUBBQMZNCY-SSDOTTSWSA-N	280.353	2.673	0	50	CFAA	
CCN1Cc2ccccc2C[C@H]1C(=O)N1CC=C(C)CC1	252480272	BZFYCHGPNIQVOI-KRWDZBQOSA-N	284.403	2.612	0	50	CFAA	
Cc1nc(CC(=O)N(C)CCC[C@H]2CCCO2)c(C)s1	252481181	CIFFMHBQABXWTK-ZDUSSCGKSA-N	296.436	2.720	0	50	CFAA	
N[C@@H](CC1CCCCC1)C(=O)Nc1ccc2c(c1)OCO2	261603069	CFZTYPSIRCTDBD-ZDUSSCGKSA-N	290.363	2.652	0	50	CFAA	
O=C(NCc1cc(C2CC2)on1)c1ccncc1Cl	534676010	LEFGUHFPYFLMKZ-UHFFFAOYSA-N	277.711	2.530	0	50	CFAA	
C[C@@H]1CN[C@H]([C@@H]2CC[C@@H](C(F)(F)F)NC2)[C@@H](C)C1	757211140	JOHIBZFLEHXBNV-SVNGYHJRSA-N	264.335	2.551	0	50	CFAA	
CC(C)(C)[C@@H](NC(=O)c1cncnc1N)c1cccs1	185457625	BDIJRTNDOBZZJY-NSHDSACASA-N	290.392	2.638	0	50	CFAA	
O=C(O)C1(CN2CCC[C@H](c3ccncc3)CC2)CC1	952876517	UPHHUNWCFRSFMK-ZDUSSCGKSA-N	274.364	2.516	0	50	CFAA	
Cc1ccc2c(c1)OCCC[C@H]2NCc1nonc1C	872135905	JDJZKNJIGCBSSN-CYBMUJFWSA-N	273.336	2.690	0	50	CFAA	
CCN(Cc1cccc2[nH]ccc12)C(=O)/C=C/CN(C)C	1875379861	YLWOZINDTICEID-RMKNXTFCSA-N	285.391	2.634	0	50	CFAA	
C[C@H]1C[C@H](c2ccc(F)cc2)CN1c1ncc(C=O)cn1	881997691	NUUPWYHVJBKLTM-FZMZJTMJSA-N	285.322	2.811	0	50	CFAA	
CCOC(=O)c1nc2cc(C)ccn2c1Br	43277627	NXQJRSKLJVMDHN-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	in-vitro
Clc1nccc2[nH]cc(I)c12	44713144	ZLDNJKJGGOYQER-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
CCN1CCN(Cc2csc(-c3ccccc3)n2)CC1	19595411	YBZAOWXNMVXOPO-UHFFFAOYSA-N	287.432	2.948	0	50	CFAA	
C[C@H](O)CN1CCN(CC[C@@H](C)c2ccccc2)[C@H](C)C1	408515556	BRLQJCNQEKRTJM-ZACQAIPSSA-N	290.451	2.567	0	50	CFAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)c1cn[nH]c1)CC2	187250329	DWQNRDIVCHZOBL-OAHLLOKOSA-N	269.348	2.950	0	50	CFAA	
CS[C@@H](C)C(=O)Nc1ccc2sncc2c1	170607255	BERRHELROSBPDT-ZETCQYMHSA-N	252.364	2.986	0	50	CFAA	
CCCN(CCC)Cc1cc(C(=O)N[C@@H](C)CC)no1	583650479	BIGXOIRRGRPODM-LBPRGKRZSA-N	281.400	2.825	0	50	CFAA	
C[C@@H](C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C)c1cccnc1	188709852	JHDSAIDCMNUXBM-YUELXQCFSA-N	290.407	2.753	0	50	CFAA	
CC(C)(NC(=O)c1coc(C2CCOCC2)n1)C1CCC1	562933161	GGNADYJEAVDCSO-UHFFFAOYSA-N	292.379	2.877	0	50	CFAA	
CO[C@H](CNC1CSCCSC1)c1cccs1	1506419554	FGXCZIKISJQQQZ-LLVKDONJSA-N	289.491	2.874	0	50	CFAA	
O=C(c1cnsn1)N1CCC[C@H]1c1ccccc1	129161717	GHDLQLVYMCGHLP-LBPRGKRZSA-N	259.334	2.515	0	50	CFAA	
C[C@H]1CCN(C(=O)c2ccn3ccsc23)CCS1	1615586238	LEZUBGVECDTQOH-JTQLQIEISA-N	280.418	2.968	0	50	CFAA	
Cn1nnc2c(-n3ccnc3-c3ccc(F)cc3)cccc21	1772809206	PANWFIGTFVKKCU-UHFFFAOYSA-N	293.305	2.960	0	50	CFAA	
Cc1cccc(CN(C)C[C@@H]2CCC(=O)N(C)C2)c1C	1775983114	YFPYGIBIRFGMKR-HNNXBMFYSA-N	274.408	2.604	0	50	CFAA	
COc1ccc(C(=O)O)cc1Oc1ccc(CN)cc1F	1772717964	BDOLYGZGTCAYMA-UHFFFAOYSA-N	291.278	2.784	0	50	CFAA	
CCOCCNc1ccc(Br)c(C)n1	223880632	JDZIMXRPYMLCTD-UHFFFAOYSA-N	259.147	2.601	0	50	CFAA	
c1cncc([C@@H]2C[C@H](c3cccs3)n3ncnc3N2)c1	13124644	QPUPDBSXHIWXRX-NWDGAFQWSA-N	283.360	2.881	0	50	CFAA	
COc1cccc(C[C@@H]2C(=O)Nc3ccccc32)c1OC	15017160	DRLDPHRNHSZYBM-ZDUSSCGKSA-N	283.327	2.982	0	50	CFAA	biogenic
CN1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1	16579875	ROZNAXSVUQGXNJ-UHFFFAOYSA-N	292.448	2.841	0	50	CFAA	
O=Cc1ccc(OC(C(F)(F)F)C(F)(F)F)cn1	169725619	UESFWIKVCWLKIM-UHFFFAOYSA-N	273.132	2.766	0	50	CFAA	
Cc1n[nH]c(C)c1CCCn1ccnc1-c1cnsc1	1857695058	RWEHXIFKNCJXQA-UHFFFAOYSA-N	287.392	2.979	0	50	CFAA	
O=C(Nc1cccc2c1CCO2)c1cnn2ccccc12	357715931	LEWHCBDKCHBNAH-UHFFFAOYSA-N	279.299	2.522	0	50	CFAA	
OC[C@H](N=c1nc(C2CCC2)[nH]o1)c1ccc(Cl)cc1	581112649	GZHWLFRYNNXSAQ-LBPRGKRZSA-N	293.754	2.558	0	50	CFAA	
Cn1nncc1CNc1ccc(Oc2ccc(F)cc2)cn1	162275366	PAXWAVQFWCGLEY-UHFFFAOYSA-N	299.309	2.754	0	50	CFAA	
Cc1ccc2cc(C(=O)N3Cc4c[nH]nc4[C@@H](C)C3)[nH]c2c1	913594483	DJSNTGUHLDVPHD-NSHDSACASA-N	294.358	2.959	0	50	CFAA	
Cc1[nH]nc2c1CCCN2Cc1ncc(C(C)(C)C)o1	934307433	JLBPWQYGGJDRCE-UHFFFAOYSA-N	274.368	2.956	0	50	CFAA	
O=C(Nc1nccn1C1CC1)[C@@H]1CCCc2cccnc21	839941156	XMNVHMHAXORQBS-CYBMUJFWSA-N	282.347	2.672	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cc(F)c(F)cc1Cl	464409	QSXNOICAFXCTRQ-ZETCQYMHSA-N	275.682	2.527	0	50	CFAA	
COc1cccc([C@H](C)NS(=O)(=O)c2ccccc2)c1	6699352	JQUSOTMSGLJMFY-LBPRGKRZSA-N	291.372	2.735	0	50	CFAA	
CC1CCN(C(=O)c2sc3ncccc3c2N)CC1	8788328	YOLFIWPVIQMIHB-UHFFFAOYSA-N	275.377	2.751	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)[C@H]1C(=O)O	235398012	AEIOZTFHYGWCFO-PRHODGIISA-N	299.729	2.804	0	50	CFAA	
c1cc(C2CCN(CCCn3ccnc3)CC2)ccn1	191673401	ZSODNXQROGGURS-UHFFFAOYSA-N	270.380	2.548	0	50	CFAA	
O=C(CC[C@H]1CCOC1)Nc1ccc(Cl)c(C(=O)O)c1	401212532	ARSJXEYWRIXNMW-VIFPVBQESA-N	297.738	2.793	0	50	CFAA	
Fc1ccc(OC2CCN(C[C@@H]3CCOC3)CC2)cc1	72147354	RHPYPUQCIVHQQU-ZDUSSCGKSA-N	279.355	2.705	0	50	CFAA	
CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H]1CCc2ccccc21	899797040	WCKVHWQMBFYNTK-UKRRQHHQSA-N	289.375	2.927	0	50	CFAA	
COc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OC	33151	AHOCAAUPNWZQCF-MRXNPFEDSA-N	285.299	2.525	0	50	CFAA	
Cc1ccc(Cn2ncc3c(N4CCCC4)ncnc32)cc1	472420	FTGIBRSOVXQSRU-UHFFFAOYSA-N	293.374	2.783	0	50	CFAA	
CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1	1428946	RHULMVBVAXVFLB-HNNXBMFYSA-N	265.316	2.788	0	50	CFAA	
CN(C(=O)N1Cc2ccccc2OC(C)(C)C1)C1CC1	2325841070	BVZUXZJNBZPZLN-UHFFFAOYSA-N	274.364	2.874	0	50	CFAA	
COc1ccc(Cc2nc(-c3ncncc3C)no2)c(C)c1	904012569	YVBSDRGNJOACOE-UHFFFAOYSA-N	296.330	2.743	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1	31005	LPCQQMAWACEDGS-LBPRGKRZSA-N	295.766	2.755	0	50	CFAA	
CCOC(=O)c1cnc(-c2ccccc2)nc1Cl	166298	VXWYTPARKVGWFX-UHFFFAOYSA-N	262.696	2.974	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(F)cc1	2572727	KEGMJLZICKHWIR-GFCCVEGCSA-N	297.326	2.736	0	50	CFAA	
O=C(O)[C@H](Oc1ccc2ccc(=O)oc2c1)c1ccccc1	4030004	RSJIHDBGVSYSFI-MRXNPFEDSA-N	296.278	2.998	0	50	CFAA	biogenic
COc1ccc(C(=O)Nc2ccc3nc[nH]c3c2)cc1OC	4370802	ZTVZXASJKJWITM-UHFFFAOYSA-N	297.314	2.832	0	50	CFAA	
O=C(CSCCO)Nc1ccc(Cl)c(Cl)c1	4918962	ZGSKLRSROQNZOD-UHFFFAOYSA-N	280.176	2.657	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)NCc2cccnc2)c(C)c1	4973531	PZVIGQITLXNRPN-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
CC[C@H](C(=O)O)N1C[C@@H](c2ccc(OC)cc2)C[C@H]1C	248983787	UMQWQFBNQFMWBQ-OSAQELSMSA-N	277.364	2.736	0	50	CFAA	
COc1cccc(CN[C@@H](C(C)C)C(C)(C)O)c1	347685097	GLIDIEJHJCYGMV-AWEZNQCLSA-N	251.370	2.580	0	50	CFAA	
Cc1cccc(C(=O)Nc2cccc(-c3nnc[nH]3)c2)c1O	117669786	SBXWXEAGZNXAFP-UHFFFAOYSA-N	294.314	2.738	0	50	CFAA	
CN(C(=O)[C@@H]1CCOc2ccccc21)c1cccnc1	172186750	GLLUUXWHLHZVMC-CQSZACIVSA-N	268.316	2.611	0	50	CFAA	
Cc1cnc(CCCc2nc(-c3ccco3)no2)o1	351054588	HWNNJENTZSESFR-UHFFFAOYSA-N	259.265	2.801	0	50	CFAA	
C[C@]1(CCc2c[nH]c3ccccc23)NCCc2[nH]cnc21	67921026	DQTNKRMJQKBGEA-QGZVFWFLSA-N	280.375	2.885	0	50	CFAA	
Cc1ccccc1CNC(=O)c1ccc2nccnc2c1	20862757	IXLVCYLNLHLIKA-UHFFFAOYSA-N	277.327	2.868	0	50	CFAA	
COC[C@@H](C)NCc1c(C)nn(-c2ccc(F)cc2)c1C	65525546	MCKPFAGODNDEGW-LLVKDONJSA-N	291.370	2.753	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12	21986590	FHCRLRHLKXXJJZ-INIZCTEOSA-N	288.347	2.517	0	50	CFAA	
O=C1CCC2(CCN1)CCN(c1ncccc1Cl)CC2	67775006	PLWXNCYIBBKXSI-UHFFFAOYSA-N	293.798	2.622	0	50	CFAA	
O=C(Cn1cnc2ccccc21)Nc1nc2ccccc2[nH]1	315611113	SIVSNWXGWNALDY-UHFFFAOYSA-N	291.314	2.551	0	50	CFAA	
Cc1sc2ncn3nc(Cn4nccc4C)nc3c2c1C	2808567	WLQNRWFIVAHDNP-UHFFFAOYSA-N	298.375	2.509	0	50	CFAA	
Cc1cccnc1C[C@H](C)N(C)Cc1cscn1	216518812	PTBJQILDOHCALC-LBPRGKRZSA-N	261.394	2.910	0	50	CFAA	
Cc1ccc(N2CCN(Cc3c[nH]c(C)n3)[C@@H](C)C2)cc1	217175904	TVRNRFLPLUPHGF-AWEZNQCLSA-N	284.407	2.737	0	50	CFAA	
CC[C@@H]1C=CCN1Cc1ccc(OCCN(C)C)cc1	215704859	XXCIXSTVHSDRRG-MRXNPFEDSA-N	274.408	2.777	0	50	CFAA	
O=C1CCC(c2ccc(F)cc2)=NN1CN1CCCCC1	71782590	WXUGFMYOWKPVFH-UHFFFAOYSA-N	289.354	2.596	0	50	CFAA	
Cc1cc(NCc2ccc(C)o2)n2nc(C)cc2n1	72423605	LUERPPFKDZMGME-UHFFFAOYSA-N	256.309	2.860	0	50	CFAA	
Cc1nnccc1NC(=O)NC[C@H]1CCCCC1(F)F	333572504	YKMROVACKUBKLB-SNVBAGLBSA-N	284.310	2.732	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)o2)CCN1	237357635	LWMSRALIVCRLKF-GFCCVEGCSA-N	286.331	2.506	0	50	CFAA	
O=C(c1cc(C2CC2)n[nH]1)N1C[C@H]2C3CCC(CC3)[C@H]2C1	71419035	ZMTGZEJNJSRYCP-QCBYLEPLSA-N	285.391	2.795	0	50	CFAA	
C/C=C/Cc1nc([C@H]2CCOC2)nn1Cc1ccccc1	97288778	LEBOVBVPNSMMNH-FAAWYNLUSA-N	283.375	2.949	0	50	CFAA	
OCC[C@H]1CCCN1Cc1ccc2ccccc2n1	97730251	RIHMXPXUADLEKO-OAHLLOKOSA-N	256.349	2.582	0	50	CFAA	
COCC1(C(=O)NCCCc2ccccc2F)CCC1	97272572	DHRTZUOLFOJLOD-UHFFFAOYSA-N	279.355	2.691	0	50	CFAA	
CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](c3cccnc3)[C@H]1[C@H]2C	239439029	ZIVNUWICSJWDPM-YRVYGCIDSA-N	273.376	2.980	0	50	CFAA	
N[C@H]1CCCN(Cc2cnc(C3CCCCC3)nc2)CC1	97413261	JQSDZQHYSMYDAJ-INIZCTEOSA-N	288.439	2.838	0	50	CFAA	
O=C(NC1(CO)CCCC1)c1cc2ccccc2cc1O	182713350	FLILHGUXFDSNGL-UHFFFAOYSA-N	285.343	2.580	0	50	CFAA	
CC[C@H](NCc1nnc2n1CCCC2)c1ccccc1F	183864900	JDEKRMVHBIJYSH-AWEZNQCLSA-N	288.370	2.994	0	50	CFAA	
C[C@H]1CNCCC[C@H]1CNC(=O)OCc1ccccc1	261506712	AGEQYCBKWKQTAR-ZFWWWQNUSA-N	276.380	2.549	0	50	CFAA	
CCc1ccccc1CN1CC[C@]2(OC)CC[C@H](O)C[C@H]12	299785918	UYWLFUXLRNZURD-OKZBNKHCSA-N	289.419	2.753	0	50	CFAA	
CC(C)c1cc(CN(C)C(=O)c2ccncc2F)no1	584900821	NGXPWUWFKHTMJQ-UHFFFAOYSA-N	277.299	2.604	0	50	CFAA	
CCOCCCC(=O)N1CCC[C@H](c2ccncc2)CC1	952993670	IUIIPNBWFNRDTQ-HNNXBMFYSA-N	290.407	2.994	0	50	CFAA	
CCC(CC)(CC)S(=O)(=O)Cc1cc(C)no1	277241622	ODPGYRLCYQFHOD-UHFFFAOYSA-N	259.371	2.867	0	50	CFAA	
COC(=O)c1ccc2ncn(Cc3ccccc3)c2c1	40456640	JPDUXIJJVXFJCL-UHFFFAOYSA-N	266.300	2.871	0	50	CFAA	in-vitro
c1ccc(-n2cnnc2Cc2noc(C3CCC3)n2)cc1	277993012	IAYLENMWYFJYNC-UHFFFAOYSA-N	281.319	2.509	0	50	CFAA	
Cc1nnc(CNc2ccc(C(F)(F)F)cn2)n1C1CC1	170608370	JPLOPMDQQFVSOK-UHFFFAOYSA-N	297.284	2.947	0	50	CFAA	
CCOC(=O)[C@@H](Cc1ccccc1)N(C)CCOC(C)C	170623617	MIJLDVQRWUXWHN-MRXNPFEDSA-N	293.407	2.518	0	50	CFAA	
CCc1cccc(OC[C@@H](O)Cn2nc(C)cc2C)c1	191384589	LUGJBEBSXWLSQL-HNNXBMFYSA-N	274.364	2.502	0	50	CFAA	
Cc1ccc(CNC(=O)[C@@H]2CCC[C@H](O)C2)c2cccnc12	1074582616	GDRDAMZHMHMYPL-HIFRSBDPSA-N	298.386	2.711	0	50	CFAA	
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl	1672423	LEDKKDPOPIKMSZ-UHFFFAOYSA-N	261.513	2.894	0	50	CFAA	in-vitro
CO[C@@H]1CCC[C@@]12CCCN(CCCCC(=O)O)C2	1704328537	KSICJRQNDFBBBE-HIFRSBDPSA-N	269.385	2.522	0	50	CFAA	
Cc1cc(N2C[C@H]3CCC[C@@H]2C3)n2nc(C)cc2n1	219672876	BOPVFXARWQVCIV-QWHCGFSZSA-N	256.353	2.725	0	50	CFAA	
c1cc2c(s1)CCOC21CCN(C[C@@H]2CCOC2)CC1	1704339648	UUBXMRCKYVABHA-ZDUSSCGKSA-N	293.432	2.648	0	50	CFAA	
Fc1ncccc1-c1ncnc2c1ncn2[C@@H]1CCCCO1	113150835	PCYYHGNCPXKVGI-NSHDSACASA-N	299.309	2.727	0	50	CFAA	in-vitro
CCO[C@@H](CC)C(=O)Nc1ccc(Cl)c(C(=O)O)c1	619595630	GMKBKCGTKVGUCV-NSHDSACASA-N	285.727	2.792	0	50	CFAA	
CC[C@H](CCNC(=O)OC(C)(C)C)NCc1cccnc1	1615571401	KZUPLACXBXCUJE-CQSZACIVSA-N	293.411	2.865	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C[C@H](O)COCc1ccccc1F	5524239	AXBWTBDQEIFRII-LZWOXQAQSA-N	295.398	2.966	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1	12125005	PCORNBKHTFCVKK-UHFFFAOYSA-N	296.326	2.603	0	50	CFAA	
Cc1cc(-c2nn3c(-c4ccoc4C)nnc3s2)no1	12321965	AQWVGDJRWXXRCX-UHFFFAOYSA-N	287.304	2.718	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H]2C[C@H]1CN(Cc1ccccc1)C2	165267675	IIJSJGFJIACTJF-GJZGRUSLSA-N	288.391	2.880	0	50	CFAA	
C[C@@H](CO)N[C@@H]1CCCOc2cc3c(cc21)CCCC3	126751266	JEQAFIMBQVKUEU-BLLLJJGKSA-N	275.392	2.750	0	50	CFAA	
O=C(O)c1cc(=O)c2cc(Cl)cc(Cl)c2o1	4254398	FSTRRPXNRFANIZ-UHFFFAOYSA-N	259.044	2.798	0	50	CFAA	in-vitro
Cc1cc(O)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	8908336	HWXGLGQUBUTUGE-NWDGAFQWSA-N	277.320	2.530	0	50	CFAA	
COc1ccccc1Nc1ncc(C(=O)O)s1	156130208	SJBZEISVVVWCMX-UHFFFAOYSA-N	250.279	2.594	0	50	CFAA	
Cc1ccc2c(c1)CC[C@H]2NC(=O)Cc1c(C)n[nH]c1C	264075888	ZKGHUCVNKRMTSS-MRXNPFEDSA-N	283.375	2.681	0	50	CFAA	
Cc1cc2ncc(C(=O)N3C[C@@H](C)CC[C@@H]3C)c(C)n2n1	266456849	GCQCSHLRVCLCSM-JQWIXIFHSA-N	286.379	2.607	0	50	CFAA	
COc1c(Cl)cccc1-c1noc([C@H]2C[C@@H](O)C2)n1	904185944	JQVXVVZOEFDMRS-OCAPTIKFSA-N	280.711	2.637	0	50	CFAA	
CC[C@@H](N)Cc1ccc(-c2cccc3c2CNC3=O)cc1	904902904	RQLNPSSOFKMBDO-CQSZACIVSA-N	280.371	2.877	0	50	CFAA	
CNC(=O)c1ccc(O[C@H]2CCCc3cccnc32)cc1	1233980748	OOOUUAYXBVYGQX-HNNXBMFYSA-N	282.343	2.898	0	50	CFAA	
C[C@@H]1SCCN(C(=O)C2SCCCS2)[C@@H]1C	841123302	ZUEMDHJTOLSZFX-BDAKNGLRSA-N	277.480	2.535	0	50	CFAA	
CC(C)c1ccc(OC[C@H](O)CN2CCCC2)cc1	206951	HAJBFEHBXHROOF-OAHLLOKOSA-N	263.381	2.646	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@H]2CC[C@@H](N)C2)c2ccccc21	237374670	SEYNXLNEMBNXNQ-FRRDWIJNSA-N	258.365	2.654	0	50	CFAA	
Cc1ccc(-c2noc(-c3cc(C)c(F)cn3)n2)c(O)n1	2325824115	PTHJOLGKWIQXON-UHFFFAOYSA-N	286.266	2.655	0	50	CFAA	
CNC(=O)Oc1cc(C)c(Br)c(C)c1	56767	ZOZFMTULOYRWEL-UHFFFAOYSA-N	258.115	2.784	0	50	CFAA	
COc1ccc(NC(=O)CCN2CCC[C@H](C)C2)cc1	176603	IIJYNMNZMFTBEF-ZDUSSCGKSA-N	276.380	2.756	0	50	CFAA	
CN(C)CCOC(=O)C12CCC3C[C@@H](C[C@@H](C3)C1)C2	242970	UDELJQZYKSBDHL-MHXRYWECSA-N	265.397	2.698	0	50	CFAA	
CCOC(=O)[C@H](CC)n1cnc2sc(C)c(C)c2c1=O	306763	SDWTZDCBAQFHRH-JTQLQIEISA-N	294.376	2.589	0	50	CFAA	
O=C(Cc1ccc(F)cc1)N1CCc2ccccc21	319238	GPEIYHAWGNCNEY-UHFFFAOYSA-N	255.292	2.958	0	50	CFAA	
O=C(COc1cccc(C(F)(F)F)c1)NCc1ccco1	1055485	UKNAXRKJMIQYLT-UHFFFAOYSA-N	299.248	2.994	0	50	CFAA	
CCn1ncc(-c2ccc(C(=O)N(C)C)cc2)c1C	2356144448	YIZRQFNZZYMSNK-UHFFFAOYSA-N	257.337	2.580	0	50	CFAA	
CC[C@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2	6121993	LIDAHOINHQOQLU-LBPRGKRZSA-N	261.321	2.820	0	50	CFAA	
O=C(Nc1ccccc1F)c1ccc2[nH]cnc2c1	6658532	JGSNEWZBTKEBGY-UHFFFAOYSA-N	255.252	2.954	0	50	CFAA	
Cc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@@H](C)C4)cc1	6719846	WHTHDLMFMAPKRQ-NSHDSACASA-N	292.342	2.865	0	50	CFAA	
Cc1nc2n(c1C)CCN(CCO[C@@H]1CCCC[C@H]1C)C2	225219935	XXBHKSQCHTTWBF-CZUORRHYSA-N	291.439	2.911	0	50	CFAA	
FCCn1ncnc1CN1CCC[C@H]1c1cccc(F)c1	225636770	SOZKBCGECQYRJY-AWEZNQCLSA-N	292.333	2.724	0	50	CFAA	
O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1O	8672456	BIRIVPOTERXIOW-UHFFFAOYSA-N	257.167	2.657	0	50	CFAA	
CC(C)N(C)C(=O)NCc1ccc([Si](C)(C)C)cc1	225828653	QJAREALGGIBDRM-UHFFFAOYSA-N	278.472	2.782	0	50	CFAA	
CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1	22063703	YGKUEOZJFIXDGI-UHFFFAOYSA-N	281.421	2.680	0	50	CFAA	investigational
Cc1noc([C@H](C)N2C[C@H](C)O[C@@H](c3ccccc3)C2)n1	248018583	LGDHVAUGFNCJHI-SLEUVZQESA-N	287.363	2.901	0	50	CFAA	
COc1cccc(Oc2nc(C(=O)O)c(C)s2)c1OC	63772460	FXMHMRZXFBZIMF-UHFFFAOYSA-N	295.316	2.959	0	50	CFAA	
C[C@H](c1ccccc1)n1cnnc1Cc1ccncc1	67934289	KQWJRRAQRKXVMF-CYBMUJFWSA-N	264.332	2.873	0	50	CFAA	
CCc1cnc(C)nc1N1CCN(C(C)C)[C@H](CC)C1	65371722	SQEGIXNCGWGFII-OAHLLOKOSA-N	276.428	2.656	0	50	CFAA	
Cn1nccc1C(=O)NCc1ccc(C(C)(C)C)cc1	122133205	HEYLQTWEPWABNY-UHFFFAOYSA-N	271.364	2.648	0	50	CFAA	
c1ccc(-n2cnnc2CN[C@H]2CCC23CCC3)cc1	281957292	AUMCYWOVYLCEER-AWEZNQCLSA-N	268.364	2.690	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccccc1Cl	1403332	XVLGEVREJURRPT-LLVKDONJSA-N	293.750	2.781	0	50	CFAA	
CC(=O)OC[C@@]12CO[C@H](C)[C@@H](C(C)=C[C@H]1C)[C@@H]2C	4012328	WECLYRGZNUYEJJ-MIBAYGRRSA-N	252.354	2.803	0	50	CFAA	biogenic
O=C(c1ccc[nH]1)N1CCC(Oc2cccc(F)c2)CC1	77320341	LLLWYGGDQNSWBJ-UHFFFAOYSA-N	288.322	2.837	0	50	CFAA	
C[C@H]1CN(c2ccccc2)CCN1C(=O)CCn1cccc1	71746185	WPUUHIHBRYMNRP-INIZCTEOSA-N	297.402	2.616	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@@H]2c2cccnc2)n1	368339750	LWPKHVUMGYIWJQ-CQSZACIVSA-N	254.337	2.830	0	50	CFAA	
CC1(C)CCC(CN2CCO[C@@H]3CCOC[C@H]32)CC1	368335036	XSTJSERYJFFLKZ-HUUCEWRRSA-N	267.413	2.693	0	50	CFAA	
CCCNc1ccc(CNC(=O)N2CCCCO2)cc1	283156388	IIMKMLLQQOWYBY-UHFFFAOYSA-N	277.368	2.746	0	50	CFAA	
Cc1ccccc1[C@@H](CC(=O)O)NC(=O)[C@@H]1CC=CCC1	237599554	XKPXPCYKRSMGJF-UKRRQHHQSA-N	287.359	2.983	0	50	CFAA	
CCc1nc(N[C@H](C)CCc2ccco2)c2cnn(C)c2n1	72148837	WXMTUEXSLGZKIG-LLVKDONJSA-N	299.378	2.952	0	50	CFAA	
CN(C)c1cccc(NC(=O)c2[nH]ccc2C2CC2)n1	457705328	VKWUXQAIKSEHTC-UHFFFAOYSA-N	270.336	2.605	0	50	CFAA	
CN(C)c1nc(CN[C@@H]2CCC[C@H]3C[C@@]32C)cs1	606443087	YMXTXDJTEUSCOZ-SUHUHFCYSA-N	265.426	2.877	0	50	CFAA	
Cc1noc(C)c1CN1CC[C@H](c2nc(C3CC3)no2)C1	336925774	WOMJWRJJJZCXDN-LBPRGKRZSA-N	288.351	2.541	0	50	CFAA	
C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)C(=O)O	132931778	CHLURAFJPKLJJN-RNFRBKRXSA-N	290.146	2.832	0	50	CFAA	
Cc1ccccc1NC(=O)N1CC[C@H](CN2CCCC2)C1	177495475	CGJWJOGPMVRJIG-OAHLLOKOSA-N	287.407	2.945	0	50	CFAA	
CCCn1ncc(CN2CCC[C@H](N(C)C)CC2)c1C	97711770	PZXCMGHPSLMROX-INIZCTEOSA-N	278.444	2.518	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCO[C@@H](c2nc(C)n[nH]2)C1	180112661	HEBPNWFJTMUCAR-QSOAKEGCSA-N	298.390	2.590	0	50	CFAA	
Cc1nc[nH]c1C(=O)N1CCC[C@H]1c1ccccc1	97272531	NNENBQPLNJSZTM-ZDUSSCGKSA-N	255.321	2.695	0	50	CFAA	
O=C(OCc1ccccc1)[C@H]1CN1Cc1ccccc1	98213370	BFJUHMYAEJXNBP-PYUWXLGESA-N	267.328	2.614	0	50	CFAA	
O=C1CC2(CCCC2)CN1CCOCc1ccccc1	95515217	HIRMPJUFJUHUGY-UHFFFAOYSA-N	273.376	2.996	0	50	CFAA	
CN(Cc1cc(-c2ccccn2)no1)C[C@H]1CCCOC1	244900300	ZZRZVUOMBYYBHG-CYBMUJFWSA-N	287.363	2.595	0	50	CFAA	
COC(=O)[C@@H](C)Nc1ccc(Cl)c(OC(F)F)c1	182712517	GMSNCZBPZKUOKA-ZCFIWIBFSA-N	279.670	2.915	0	50	CFAA	
Cl[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@@H]6[C@H]8[C@H]9[C@H]([C@H]1[C@@H]4[C@@H]9[C@H]56)[C@@H]([C@H]87)[C@@H]32	257356378	HRYZNYSHAGBSOM-COBKLELBSA-N	294.825	2.821	0	50	CFAA	
CCCC[C@H](CC)C(=O)ON1C(=O)c2ccccc2C1=O	200319843	QOFDEYBYBBYXGG-NSHDSACASA-N	289.331	2.957	0	50	CFAA	
O=C(C1CCC1)N1CC(Oc2cccc(Cl)c2)C1	299790836	YETNSASZKPWDRZ-UHFFFAOYSA-N	265.740	2.730	0	50	CFAA	
c1cc2c(c(-n3ncnc3CCCn3cccn3)c1)CCC2	670468780	XXBTZSBGRSJWFN-UHFFFAOYSA-N	293.374	2.585	0	50	CFAA	
CCc1cnc(C)nc1N1CCOc2ccccc2C1	670453098	FTKBVNFIZFVONC-UHFFFAOYSA-N	269.348	2.746	0	50	CFAA	
O=C(c1ccoc1)N1CCC(N[C@H]2C[C@H]3CC[C@H]2C3)CC1	685939782	DERQOOXHQOTKLJ-XEZPLFJOSA-N	288.391	2.662	0	50	CFAA	
COC1(OC)CCOC[C@@H]1CCNCc1ccccc1C	952994386	ORAHCMUTLCYXSI-INIZCTEOSA-N	293.407	2.500	0	50	CFAA	
COc1ccc2ccccc2c1CN[C@@H](C)c1ncnn1C	1875278746	BGYPKMNERXJKEN-LBPRGKRZSA-N	296.374	2.828	0	50	CFAA	
C[C@@H](CCCCC(=O)O)NCc1ccnc2[nH]ccc12	1875263601	UWFHDBZHAGGKLZ-NSHDSACASA-N	275.352	2.686	0	50	CFAA	
FC1(F)C[C@@H]1n1ccc(-c2cnn(-c3cccnc3)c2)n1	1875331729	AHAKIUVQGSZJAA-ZDUSSCGKSA-N	287.273	2.711	0	50	CFAA	
COc1nscc1CN(C)c1ncnc2ccsc12	1337284993	OOCCIXQLNRAJOP-UHFFFAOYSA-N	292.389	2.793	0	50	CFAA	
C[C@]1(NC(=O)c2c[nH]c3ccccc3c2=O)CC=CCC1	1337597323	HDRCTLYIANKVIS-KRWDZBQOSA-N	282.343	2.757	0	50	CFAA	
CC(C)Cn1cc(NC(=O)[C@H](C)c2ccncc2)cn1	631545965	CCWCMTSIEJXVCS-GFCCVEGCSA-N	272.352	2.676	0	50	CFAA	
O=C(CCc1c[nH]cn1)Nc1ccc2c(c1)C(=O)CCC2	189224725	GWTLWJRPSKCHGF-UHFFFAOYSA-N	283.331	2.500	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1C[C@H]2CC[C@H]1N2Cc1cscn1	585086775	UPMCLPQUPAFFIH-JHJVBQTASA-N	294.420	2.838	0	50	CFAA	
CN(CCCC(=O)O)Cc1cccc2cnccc12	1529191230	VAXWRGXHFYNVFH-UHFFFAOYSA-N	258.321	2.531	0	50	CFAA	
O=C(c1n[nH]cc1Cl)N1CC[C@H]1Cc1ccccc1	1857531337	JZSREXPDZHLVOP-NSHDSACASA-N	275.739	2.520	0	50	CFAA	
CC(C)(C)c1ccc2oc(N3CC[C@H](N)C3)nc2c1	1857667059	WUJOWZJNFSYOSF-NSHDSACASA-N	259.353	2.663	0	50	CFAA	
COc1cc(OC)cc(S[C@@H](C(=O)O)C(C)C)c1	337175	VQDRPTLYFCQFOT-GFCCVEGCSA-N	270.350	2.905	0	50	CFAA	
CCOC(=O)N1CCC(N[C@@H]2CCCC[C@@H]2C)CC1	757779	AGBGGHRFDZPEFJ-GXTWGEPZSA-N	268.401	2.776	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H](C)n2nc(C)c(C)cc2=O)c1	1848442496	DSXBXBPJNICMBH-CQSZACIVSA-N	299.374	2.677	0	50	CFAA	
CC(=O)c1cnc(N2CC[C@@H](CC(C)C)C2)nc1C	1772702083	PLWZXALAXJFOFE-ZDUSSCGKSA-N	261.369	2.860	0	50	CFAA	
CCc1cnc(N)nc1NCCCc1nc2ccccc2[nH]1	1772704635	OHNQTEQVNKKKBK-UHFFFAOYSA-N	296.378	2.542	0	50	CFAA	
Cc1ccc(COC[C@H](O)CN2CCC[C@H](C)C2)cc1	16578869	AXOOJLOJCMLUJF-DOTOQJQBSA-N	277.408	2.604	0	50	CFAA	
CO[C@H]1COC[C@@H]1n1ccnc1-c1cccc2cc[nH]c12	1857677333	WQMJNLITGUBOKJ-KBPBESRZSA-N	283.331	2.618	0	50	CFAA	
Cc1nc([C@]2(c3cccs3)CC2(C)C)n(CCCO)n1	1857727942	GSBUKHIBETWPOM-OAHLLOKOSA-N	291.420	2.746	0	50	CFAA	
Cc1nc2c(C)cc(-c3ccc4c(c3)CN(C)C4=O)cn2n1	1875247269	IFDMZMBNYIKENW-UHFFFAOYSA-N	292.342	2.599	0	50	CFAA	
CCOC(=O)C(=Cc1c[nH]c2ccccc12)C(=O)OCC	1684063	PFJFOJBUEHKUCE-UHFFFAOYSA-N	287.315	2.678	0	50	CFAA	
Cc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1	3123067	UFTXSYLWLUWMAC-UHFFFAOYSA-N	266.300	2.594	0	50	CFAA	
Cc1cnn(CCNC(=O)c2oc3c(C)cccc3c2C)c1	117811508	TYRCPXBENKCZPH-UHFFFAOYSA-N	297.358	2.985	0	50	CFAA	
C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(C(=O)O)cc2)O1	237556495	SPAJTOURDAXZRT-GWCFXTLKSA-N	277.320	2.671	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H](C)[C@H](C(=N)O)C2)c(Cl)c1	334336912	UHUCTYCVURGDHT-MWLCHTKSSA-N	280.755	2.892	0	50	CFAA	
C[C@@H]1CC[C@H](Cn2c(O)nc3ccccc3c2=O)C1	359089354	QOQRWJCFFXXYDY-MNOVXSKESA-N	258.321	2.538	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C	2616200	MYGPFTBZDVDECT-UHFFFAOYSA-N	267.394	2.914	0	50	CFAA	
c1ccc(CNCCOCCOc2ccccc2)cc1	3002045	ZRLMXVZVNJDFQC-UHFFFAOYSA-N	271.360	2.872	0	50	CFAA	
O=C([C@H](O)c1cccc(C(F)(F)F)c1)N1CC=CCC1	803059386	MRLXFLJELYVZKG-GFCCVEGCSA-N	285.265	2.527	0	50	CFAA	
O=C(O)C[C@@H]1CC[C@H](NCc2c[nH]nc2-c2ccccc2)C1	905810084	BHPASSQEKIPEAU-DOMZBBRYSA-N	299.374	2.810	0	50	CFAA	
CCc1cc(NC(=O)N[C@](C)(C2CC2)C(F)(F)F)n[nH]1	933579861	LKQHXGHCVYDGHL-LLVKDONJSA-N	290.289	2.825	0	50	CFAA	
O=C(NCC1=CCCC1)N[C@@H]1CCOCC12CCCC2	1122115803	UGRRMZFGDUBFLP-CQSZACIVSA-N	278.396	2.745	0	50	CFAA	
C[C@@H]1CN(Cc2cnns2)C[C@H](c2ccsc2)O1	253393913	NJNDCOMIULXTGK-BXKDBHETSA-N	281.406	2.562	0	50	CFAA	
CCCC[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	2115032	LOAYYFBVBSBPOW-KGLIPLIRSA-N	272.348	2.998	0	50	CFAA	biogenic
Cn1ncc2c1CCC[C@H]2N[C@@H]1C[C@@H]2CCCC[C@@H]21	712386016	KZODDFYIKVJCRS-DDHJSBNISA-N	259.397	2.966	0	50	CFAA	
CCN(CC)CCc1c(C)c2ccc(O)cc2oc1=O	32923	KKSGOOJPXBUJIA-UHFFFAOYSA-N	275.348	2.691	0	50	CFAA	biogenic
O=C(O)COc1ccc(Cl)cc1Br	142868	IQFPVGBBDOCAMI-UHFFFAOYSA-N	265.490	2.566	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](O)CC(=O)c2ccccc2)cc1	401402	QDLHNDMSFVKXAU-MRXNPFEDSA-N	283.327	2.567	0	50	CFAA	
COC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1	1054994	JTDHJSZCZSGDEN-UHFFFAOYSA-N	265.700	2.763	0	50	CFAA	
CN(CCOC(=O)CCc1ccccc1)C(C)(C)C	2180605	GILSPASQGGWCCF-UHFFFAOYSA-N	263.381	2.893	0	50	CFAA	
CC(C)c1ccc(CNCCCN2CCOCC2)cc1	2510432	FXQBDTOYQSXFQF-UHFFFAOYSA-N	276.424	2.622	0	50	CFAA	
CCC(CC)C(=O)N1CCCN(C(=O)C(CC)CC)CC1	4124211	QIHPBMWMAQACRG-UHFFFAOYSA-N	296.455	2.920	0	50	CFAA	
Fc1ccc(CNCc2ccc3c(c2)OCCO3)cc1	4999749	XEFVYQYOAPFZRO-UHFFFAOYSA-N	273.307	2.887	0	50	CFAA	
Cc1ccc(F)c(NC(=O)c2c(Cl)cnn2C)c1	6698241	GNKIUYULDZLSOF-UHFFFAOYSA-N	267.691	2.773	0	50	CFAA	
Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)O)c12	8855820	SFWLLQXTTFBYMQ-UHFFFAOYSA-N	273.317	2.703	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc(C(N)=S)cc1	54139348	KXLJRQBLJRFROO-UHFFFAOYSA-N	252.339	2.668	0	50	CFAA	
O=c1[nH]c(-c2ccc[nH]2)nc2cc(C(F)(F)F)ccc12	134473833	VZYILXLHEJYWBY-UHFFFAOYSA-N	279.221	2.937	0	50	CFAA	
CC(C)C[C@H](CN)NC(=O)Cc1cccc2ccccc12	111366731	KAGBLFIXBMZNIZ-MRXNPFEDSA-N	284.403	2.872	0	50	CFAA	
CCN(Cc1ccc(NC(C)=O)cc1)C[C@H]1CCCO1	65464717	XIAKNNSBIQCBPW-MRXNPFEDSA-N	276.380	2.646	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1nc3ccccc3s1)[C@H]1C=C[C@H]2C1	100083123	GXTJRDCRVROIFI-VDUILEQBSA-N	296.351	2.608	0	50	CFAA	
C1CCC(CNC2CCSCC2)(N2CCOCC2)CC1	65405037	BELCQTSKXAQJDM-UHFFFAOYSA-N	298.496	2.507	0	50	CFAA	
COc1ccccc1OC1CN(C(=O)c2occc2C)C1	67433039	OFLSTJWIRWOJCO-UHFFFAOYSA-N	287.315	2.500	0	50	CFAA	
CN(Cc1ncc[nH]1)[C@H]1CCCN(CCc2ccccc2)C1	20450750	FCWDODNSRRTYAU-KRWDZBQOSA-N	298.434	2.549	0	50	CFAA	
CC(=O)Nc1cccc(-c2cccc(-n3cnnc3)c2)c1	67692116	HCUPAWQQZALLQW-UHFFFAOYSA-N	278.315	2.893	0	50	CFAA	
C[C@@H](C1CC1)N(C(=O)c1ccc2c(c1)ncn2C)C1CC1	122392326	PNKIXNNNTBZNGM-NSHDSACASA-N	283.375	2.976	0	50	CFAA	
O=c1c(O)c(-c2ccccc2O)oc2ccccc12	39289	VECGDSZOFMYGAF-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vitro
CCN1CCCC[C@@H]1C(=O)N1CC2(CC2)c2ccccc21	172575611	LFKRFSRBTDZNQA-MRXNPFEDSA-N	284.403	2.939	0	50	CFAA	
Cc1cc(C(=O)NC[C@@H](C)n2nc(C)cc2C)cc(C)n1	215376629	ISSFXFINEUODSS-CQSZACIVSA-N	286.379	2.503	0	50	CFAA	
CC(C)c1csc(C(=O)N2CCCO[C@H](C)C2)n1	216457798	GURWVGFEBOYRRZ-SNVBAGLBSA-N	268.382	2.518	0	50	CFAA	
CN(C)[C@H]1CCCN(C(=O)c2cc3ccccc3cn2)CC1	72163181	ZUPXBGLLANIYJM-INIZCTEOSA-N	297.402	2.791	0	50	CFAA	
COc1ccc2c(c1)[C@@H](C)CN(C(=O)c1ccc[nH]1)CC2	372252993	ZTILHQVEYBDWSR-LBPRGKRZSA-N	284.359	2.825	0	50	CFAA	
O=C(NC[C@@H]1CCCC[C@H]1O)c1coc2ccc(F)cc12	335544925	GGXWUIDYXZAFQI-IINYFYTJSA-N	291.322	2.853	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)[C@H](C)c1cccnc1	174376176	JWLFMJPZMXFJBU-GFCCVEGCSA-N	282.343	2.783	0	50	CFAA	
COc1cccc(C(=O)N[C@H](C)c2nc(C)c[nH]2)c1C	223599598	KPHYTAKLGPCABB-LLVKDONJSA-N	273.336	2.526	0	50	CFAA	
Cc1cc(CNC(=O)[C@H](c2ccccc2C)N(C)C)ccn1	222226424	ITQKCFWSTZNKJD-KRWDZBQOSA-N	297.402	2.618	0	50	CFAA	
Cc1nccn1C[C@@H]1CCCN1C(=O)CCc1ccccc1	177212936	ZVLNYNHQQIBLCJ-KRWDZBQOSA-N	297.402	2.815	0	50	CFAA	
C[C@H](C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1)C1CC1	263552386	XBHFTVKHHZWXFU-QMMMGPOBSA-N	297.738	2.788	0	50	CFAA	
CC(C)c1cncnc1N[C@@H]1CCOC[C@H]1OCC1CC1	223925503	RZSVRPQXSHCVBG-HUUCEWRRSA-N	291.395	2.596	0	50	CFAA	
Cc1c[nH]c2cc(C(=O)O)cc(Br)c12	238556586	UXKHPSZBWPIAIW-UHFFFAOYSA-N	254.083	2.937	0	50	CFAA	
CC1=CC[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C1	96901715	OFLRPYULSKYNBY-ZIAGYGMSSA-N	255.317	2.841	0	50	CFAA	
Cc1cnc(NC2CC(C)(C)N(C)C(C)(C)C2)nc1	95391804	KZLRLHLNSXPOAW-UHFFFAOYSA-N	262.401	2.848	0	50	CFAA	
CC1=C[C@H](C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1	239274616	ALNZXRYEMSIDLM-UBHSHLNASA-N	255.317	2.778	0	50	CFAA	
COCCN1C[C@H](Cc2ccc(Cl)cc2C)CC1=O	243932048	BRWBVHLESRUZSQ-GFCCVEGCSA-N	281.783	2.686	0	50	CFAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NC[C@H]1CCCO1	244873021	WISFRIDYTVFVSD-FXPVBKGRSA-N	292.206	2.873	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@@H](C)c2ccco2)n[nH]1	298721132	KKVMGENKJWYKKK-JTQLQIEISA-N	261.325	2.959	0	50	CFAA	
Fc1c(Br)ccnc1N1CCCCC1	261494076	PHLZOBZVAAHMTG-UHFFFAOYSA-N	259.122	2.974	0	50	CFAA	
COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CN)C2	299788569	RFAYQDAXOXCWMT-CYBMUJFWSA-N	297.354	2.711	0	50	CFAA	
CNc1ncccc1CN(C)Cc1nc2ccccc2n1C	584903446	UCIMQPNPXNTNCD-UHFFFAOYSA-N	295.390	2.642	0	50	CFAA	
CC(C)CC(=O)Nc1ncc(Br)cc1O	1875307740	TWFLGGZNOCETMX-UHFFFAOYSA-N	273.130	2.534	0	50	CFAA	
CC[C@@H](CO)N(C=O)Cc1ccc(-c2ccc(F)cc2)o1	1875325149	IQEUALHMFAZKQB-AWEZNQCLSA-N	291.322	2.815	0	50	CFAA	
C=CC(=O)N[C@H]1CCCc2cc(OC(F)F)ccc21	1356509625	VWYXVJOLNBOBBF-LBPRGKRZSA-N	267.275	2.968	0	50	CFAA	
CCCN(Cc1cscn1)[C@H]1CCCC[C@@H]1O	1565512524	XDQMLDQDARLEKD-STQMWFEESA-N	254.399	2.659	0	50	CFAA	
CCOc1ccc(CN2CCN(C(C)C)CC2)cc1	19533314	AKVZZAUKYKHSLD-UHFFFAOYSA-N	262.397	2.611	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)CC[C@H]2C1	96029358	MNWQGQXNDLLERG-MNOVXSKESA-N	253.342	2.613	0	50	CFAA	in-vitro
CC(C)[C@@](C)(O)CNc1ncnc2c(F)cccc12	302888640	MSPDBYKUQUPCAF-AWEZNQCLSA-N	263.316	2.588	0	50	CFAA	
c1cc(CNC[C@H]2CCc3nccn3C2)c2[nH]ccc2c1	275438613	FSXDSXBHAPIPNP-CYBMUJFWSA-N	280.375	2.717	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C2CCC2)o1	408097451	KXYHLBXXVRFWHY-LBPRGKRZSA-N	269.366	2.541	0	50	CFAA	
CC/C=C/CCN1C(=O)CC2(CCCC2)NC1=O	408525327	WTOOHMJXSOQQPH-ONEGZZNKSA-N	250.342	2.597	0	50	CFAA	
CC(C)[C@H](C)NC(=O)N[C@H](C)C[C@@H](O)c1cccs1	221676090	IXVRYRMFDBYBLB-GRYCIOLGSA-N	284.425	2.904	0	50	CFAA	
Cc1cnc(C)c(NCc2ccnc(OCC(F)F)c2)n1	170595531	PNLWHWISMDFHSL-UHFFFAOYSA-N	294.305	2.744	0	50	CFAA	
CC(C)C1CCN(CCNC(=O)OC(C)(C)C)CC1	170664264	GSKAWRLSDSDVIA-UHFFFAOYSA-N	270.417	2.879	0	50	CFAA	
Cc1nc(CNc2cccc(CN(C)C)c2)oc1C	634574044	RPJDFGVLWTWXQD-UHFFFAOYSA-N	259.353	2.965	0	50	CFAA	
Cc1nn([C@H]2CCCCC2(C)C)c(=O)c2[nH]c(=N)sc12	634625873	PXLTTXAOAZXDJK-VIFPVBQESA-N	292.408	2.715	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N1C[C@H](C)N[C@H](C)C1	583651266	JTBDOUIJVDPYID-BETUJISGSA-N	261.369	2.518	0	50	CFAA	
CN(C)c1ccccc1CNC[C@H]1CSCCS1	584907917	WZRXHJXIASYVPU-ZDUSSCGKSA-N	282.478	2.691	0	50	CFAA	
O=C(Cc1ccc2n[nH]cc2c1)Nc1c(O)cccc1F	684470885	OOSISLLFLUXCMB-UHFFFAOYSA-N	285.278	2.589	0	50	CFAA	
C[C@@H]1CN(c2nccc3c(O)ncnc23)CC(C)(C)C1	563424034	BRIFLEMJNCMESZ-JTQLQIEISA-N	272.352	2.603	0	50	CFAA	
O=c1ccn(CCO[C@@H]2CCCCO2)c2ccsc12	194717187	OMXOALTZMYFTSH-CYBMUJFWSA-N	279.361	2.606	0	50	CFAA	
COC(C)(C)C[C@@H](C)NC(=O)NCC1(SC)CCC1	194994149	SBXQADSABMRGJY-LLVKDONJSA-N	288.457	2.775	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)c1noc(C(C)C)n1	1529152337	JNXWAMRHMQEHSB-NSHDSACASA-N	253.346	2.588	0	50	CFAA	
Oc1cncc(-c2cnn(Cc3ccccc3)c2)c1	1875246486	JEBOKVVKFGTCHQ-UHFFFAOYSA-N	251.289	2.699	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccncc1	16622051	FGQDUCZZXVXDHF-UHFFFAOYSA-N	276.679	2.686	0	50	CFAA	
O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc3ncnn3cc21	12653464	RBRWXRMPBPZWTG-SNVBAGLBSA-N	298.733	2.690	0	50	CFAA	
CCOC(=O)c1cnc2ccc(Cl)cc2c1N	14988293	PJYFMJRIZIWLNV-UHFFFAOYSA-N	250.685	2.647	0	50	CFAA	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Cc1ccccc1	16447922	SZOSFWBOPMKIGL-CYBMUJFWSA-N	294.354	2.993	0	50	CFAA	
Cc1ccc2c(C(=O)N(C)[C@@H](C)c3cccnc3)cnn2c1	1857705444	IBJQVCIFPZLWAF-ZDUSSCGKSA-N	294.358	2.871	0	50	CFAA	
CNC(=O)c1cccnc1-c1cnc2cccc(F)c2c1	1857738280	ZZRKOZLNOLCFBS-UHFFFAOYSA-N	281.290	2.796	0	50	CFAA	
Cc1cc(-c2ccc([C@H]3CNC(=O)C3)cc2)cn2ccnc12	1875249994	PZASZCZSFVLOJA-OAHLLOKOSA-N	291.354	2.913	0	50	CFAA	
Cc1oncc1CN1CCCC[C@@H]1c1n[nH]c(C(C)C)n1	408473677	AOLHZVMRHTWLNR-CYBMUJFWSA-N	289.383	2.952	0	50	CFAA	
CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O	8870910	HOKMOQAMIGSWSJ-UHFFFAOYSA-N	265.696	2.667	0	50	CFAA	in-vitro
CC(C)CC1(NC(=O)c2cccc(CC(=O)O)c2)CC1	659228556	KKOMVZFBXCOZKJ-UHFFFAOYSA-N	275.348	2.622	0	50	CFAA	
C[S@](=O)Cc1noc(-c2cnc(CC(C)(C)C)s2)n1	904009321	UNXDFFJXDPREON-IBGZPJMESA-N	299.421	2.660	0	50	CFAA	
COc1nccc(C(=O)N(Cc2ccccc2)C(C)(C)C)n1	904187455	JDLAHRAGIAUHLI-UHFFFAOYSA-N	299.374	2.926	0	50	CFAA	
Cn1cnc2cc(-c3cn(C4CCOCC4)cn3)ccc21	906179928	XRVFFLKPJGWYDB-UHFFFAOYSA-N	282.347	2.788	0	50	CFAA	
Cc1cc(N2CC[C@H](N(C)C)[C@@H]2C)nc(C2CCC2)n1	928996274	RBXNXRCRADDVQU-JSGCOSHPSA-N	274.412	2.581	0	50	CFAA	
COc1cc(CN[C@@H]2CCCC[C@H]2OC)cc(OC)c1	293445	LXSLVRZUGUBCSX-HZPDHXFCSA-N	279.380	2.751	0	50	CFAA	
O=C(NCC(F)(F)F)N1C[C@H]2CCCCC[C@H]21	253429251	GVSMBJBNHXXZJJ-RKDXNWHRSA-N	250.264	2.523	0	50	CFAA	
CCN(CCc1cnn(C)c1)Cc1ccccc1C	265583814	JLBMWVVEOOTYAN-UHFFFAOYSA-N	257.381	2.793	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1ccccc1OC(F)(F)F	86802863	YRXSQCJCJBAYKF-SNVBAGLBSA-N	291.269	2.880	0	50	CFAA	
CC(C)=CCC[C@H](C)NCCc1nc(C)cc(O)n1	821090691	AQNDGYJNWWUYAR-LBPRGKRZSA-N	263.385	2.758	0	50	CFAA	
O=C1NC(=O)/C(=C\c2cccc3cnccc23)S1	874929241	WWZOCHOYNQPNOC-IZZDOVSWSA-N	256.286	2.559	0	50	CFAA	
CCc1nnc(NC(=O)COc2ccc(Cl)cc2)s1	97573	IYDKBPGBBKZLPZ-UHFFFAOYSA-N	297.767	2.771	0	50	CFAA	
COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1	102528	RCOMQXDBEXYAML-UHFFFAOYSA-N	277.345	2.520	0	50	CFAA	
O=C(O)c1ccc2c(c1)[C@H](c1ccccc1)OC2=O	204790	LDNVHPNRWHQLFG-ZDUSSCGKSA-N	254.241	2.645	0	50	CFAA	
FC(F)(F)c1nnc2sc(-c3ccccc3)nn12	384946	UIASWOUITYDAQY-UHFFFAOYSA-N	270.239	2.872	0	50	CFAA	
C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O	461624	ZLRNOMMOXNXUPS-JTQLQIEISA-N	295.294	2.742	0	50	CFAA	
COc1ccccc1NC(=O)Nc1ccc2c(c1)nnn2C	470135	OQXHJDNTOCLUMB-UHFFFAOYSA-N	297.318	2.621	0	50	CFAA	
Cn1nccc1C(=O)Nc1ccc(C(F)(F)F)cc1	1430095	PTOYPFMEXQHJFP-UHFFFAOYSA-N	269.226	2.691	0	50	CFAA	
COCCNC(=O)c1ccccc1CCc1ccccc1	1777648	HGUJDFRNXYDMRM-UHFFFAOYSA-N	283.371	2.848	0	50	CFAA	
CS(=O)(=O)Oc1ccc(C2SCCS2)cc1	2534612	JRZGCESRZLNOGT-UHFFFAOYSA-N	276.404	2.504	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1ccc(O)nc1CC	2356147656	HYLLQSDOXDWNNB-LBPRGKRZSA-N	274.364	2.920	0	50	CFAA	
O=C1CCc2c(OCc3ccc4c(n3)NCC4)cccc21	2356161854	MPQWOKAFXUCFLP-UHFFFAOYSA-N	280.327	2.758	0	50	CFAA	
CN(C)CCCN1CC[C@@H](c2ccccc2)CCC1=O	2356165333	CQCONZVFWYJRSE-INIZCTEOSA-N	274.408	2.734	0	50	CFAA	
Cc1cc(NC(=O)c2cc(-c3ccccc3O)on2)no1	3908598	ZQZVFLHWPGBYLY-UHFFFAOYSA-N	285.259	2.596	0	50	CFAA	
CC1(C)[C@H](C(=O)Nc2ccccc2O)CC[C@@]1(C)C(=O)O	4906895	UAGPWYKSZXTIMQ-QFYYESIMSA-N	291.347	2.858	0	50	CFAA	
COc1c(S(=O)(=O)NC(C)C)ccc(Cl)c1Cl	6742972	PSDFITKQFRBHCC-UHFFFAOYSA-N	298.191	2.689	0	50	CFAA	
C[C@H](OC1CCCCCC1)C(=O)N1CCC[C@@H](C)[C@H]1CN	225468958	IJBQZKABNJKJFI-IJEWVQPXSA-N	296.455	2.700	0	50	CFAA	
Cc1cccc(C(=O)Nc2cnc3cc(C)ccn3c2=O)c1	9029304	SRCKQDMREXNFLA-UHFFFAOYSA-N	293.326	2.564	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@H]2C)cc1	248012149	YZAYXVKDCIHCMV-MDZLAQPJSA-N	261.321	2.521	0	50	CFAA	
CCCOc1ccc(OCCCN2CCOCC2)cc1	20652620	ASEHBSPRNYEKRR-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
Cc1cc(Cl)c(OCCCNCCO)c(Cl)c1	22064737	PYYKYSVGVBIDGB-UHFFFAOYSA-N	278.179	2.653	0	50	CFAA	
CCN(Cc1ccc(NC(C)=O)cc1)C[C@@H]1CCCO1	65464712	XIAKNNSBIQCBPW-INIZCTEOSA-N	276.380	2.646	0	50	CFAA	
CCn1cc([C@H]2CC(=O)Nc3c2cnn3C2CCCC2)cn1	65398109	ARFGPGYTZNHELY-CYBMUJFWSA-N	299.378	2.689	0	50	CFAA	
Cc1nc([C@@H](C)Nc2ncc(C)c(N(C)C)n2)cs1	65500718	DCLKOISKKKFGLH-SECBINFHSA-N	277.397	2.789	0	50	CFAA	
C[C@@H](NC1CSCCSC1)c1cn2ccsc2n1	67724735	KORHWDHCYFZZLL-SECBINFHSA-N	299.490	2.895	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2sccc2C)c1C	1506421148	YLCQWSAPFNWNTR-UHFFFAOYSA-N	263.366	2.913	0	50	CFAA	
CC(C)c1nc(CCc2cc(O)no2)n(-c2ccccc2)n1	65461859	FRPYFHTWVAJFBN-UHFFFAOYSA-N	298.346	2.870	0	50	CFAA	
O[C@@H](COC1CCCCC1)Cn1cnc2ccccc21	182436	CUHMTXXRAJHVKW-CYBMUJFWSA-N	274.364	2.747	0	50	CFAA	
Cc1csc(C(C)(C)NC(=O)[C@@H]2O[C@H](C)C[C@@H]2C)n1	282075631	ZKMAUNSMNLOPTJ-JMJZKYOTSA-N	282.409	2.616	0	50	CFAA	
O=C1N[C@H](c2ccccc2F)c2c(-c3ccco3)n[nH]c21	4626582	VCHMRNNFELTXAM-GFCCVEGCSA-N	283.262	2.642	0	50	CFAA	
CCC1(CC)C(=O)N=C(Nc2ccccc2OC)N=C1O	4955388	MYLAKMGEJFMVTI-UHFFFAOYSA-N	289.335	2.766	0	50	CFAA	biogenic
Cc1ccc(NC(=O)C2CCN(CC3CCC3)CC2)nc1	173240137	AGCLIRHDLQBDIT-UHFFFAOYSA-N	287.407	2.841	0	50	CFAA	
O=C(c1ccc2nc(O)[nH]c2c1)N1C[C@H](C2CC2)[C@H]1C1CC1	333971879	WNAVVZOKRRFEDB-IUODEOHRSA-N	297.358	2.529	0	50	CFAA	
CN1CCc2ccc(NCCCCCF)cc2C1=O	241326107	LZIATBVZZPZNMV-UHFFFAOYSA-N	264.344	2.866	0	50	CFAA	
CC(C)Oc1ccc(-c2ccnc3c2ccn3C)nn1	77436628	NTZZMBZAXQFUTL-UHFFFAOYSA-N	268.320	2.818	0	50	CFAA	
COCC[C@@H](NCCO)c1ccc(Cl)c(Cl)c1	284356468	DDPRVKBSWMNEMK-GFCCVEGCSA-N	278.179	2.653	0	50	CFAA	
Ic1ccc2c(c1)CCCO2	89065198	LOHYOLMVKQWFIK-UHFFFAOYSA-N	260.074	2.616	0	50	CFAA	
CCCn1ccnc1CNC(=O)Cc1cc(C)ccc1C	220120621	TXSRUBWPNSEPJO-UHFFFAOYSA-N	285.391	2.769	0	50	CFAA	
CCO[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H]1O	222807714	RCOYLVWJFYFVQS-OALUTQOASA-N	297.398	2.935	0	50	CFAA	
CCCc1occc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)O	263549972	VWXAFQTVCFAVKA-COPLHBTASA-N	291.347	2.557	0	50	CFAA	
CCCc1cc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)no1	82107130	QATPHTRRZIDMJV-FRRDWIJNSA-N	274.364	2.959	0	50	CFAA	
CC1(C)CN(c2cc(N)ncn2)C[C@@H]1c1ccccc1	426513704	PTBOJZPLNQLQET-CYBMUJFWSA-N	268.364	2.689	0	50	CFAA	
CN(Cc1ccccc1-n1cccn1)C[C@H]1CCCCO1	92427318	MMOKEIGSSQLSHZ-MRXNPFEDSA-N	285.391	2.873	0	50	CFAA	
O=C(O)[C@@H]1CN(CC2CCCCC2)C[C@H]1c1ccncc1	91563402	BDNKWJQGNOHDQI-JKSUJKDBSA-N	288.391	2.762	0	50	CFAA	
Cc1ccc(NC(=O)c2cn(C)cn2)cc1-c1ncco1	179290174	BLICWGJKHIWMKI-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N1C[C@H](C2CC2)[C@@H](N)C1	91536110	YMFMRGWGPDYMDS-KGLIPLIRSA-N	276.380	2.521	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]1CC	95882808	UOTCUJGGSUJBJM-HOCLYGCPSA-N	261.365	2.949	0	50	CFAA	
OC[C@H](CNCc1cc(F)cc(F)c1)c1ccccc1	163095996	XAYAAPGAPBTTDZ-AWEZNQCLSA-N	277.314	2.831	0	50	CFAA	
CCn1nc([C@H]2CCOC2)nc1CCc1ccccc1F	96136018	VDXPRUAZIAAKEY-ZDUSSCGKSA-N	289.354	2.726	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNc3nccc(N)n3)[C@@H]1C2	827578487	QROIJQGELNNUGY-RYUDHWBXSA-N	258.369	2.853	0	50	CFAA	
CN(CC1(C)COC1)C(=O)c1sccc1Cl	584900565	QEVNVORXVFSIQC-UHFFFAOYSA-N	259.758	2.510	0	50	CFAA	
O=C(C[C@H]1C=CCC1)NCc1ccc2nsnc2c1	670437345	MIHSGSRGNVPPKR-JTQLQIEISA-N	273.361	2.664	0	50	CFAA	
CC(=O)[C@H]1COc2cccc(Br)c2C1	675063889	RYAHNWZGWAIGNJ-MRVPVSSYSA-N	255.111	2.589	0	50	CFAA	
O=C1CC[C@@H](CN2CCC3(CCc4ccccc43)CC2)O1	670447813	VBASJXXRBLSBKF-HNNXBMFYSA-N	285.387	2.672	0	50	CFAA	
C[C@@H]1CC[C@H]2CCCC[C@@H]2N1C(=O)c1ccn2ncnc2c1	1875299597	PPHWCWRYMKPIQA-NFAWXSAZSA-N	298.390	2.913	0	50	CFAA	
C[C@H]1CN(C(=O)c2ncoc2-c2ccccc2F)[C@@H]1C	1875272169	QDBNDQDWLILSKD-VHSXEESVSA-N	274.295	2.961	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1ccncc1F	270716052	AJRYLHDUYSTOQK-CYBMUJFWSA-N	288.326	2.538	0	50	CFAA	
CCOC(=O)C[C@](C)(NC(=O)Nc1cnsc1)C(C)C	952847844	GXGMYEKLTHGXNZ-ZDUSSCGKSA-N	299.396	2.633	0	50	CFAA	
COC(=O)c1ccc(Cn2ccnc2-c2ccncc2)cc1	72154966	LJZSAZBSZDAZMN-UHFFFAOYSA-N	293.326	2.780	0	50	CFAA	
CCc1cc(N)nc(S[C@H](C)C[C@H]2CCOC2)n1	1775993300	YCQBBDCYVXSQAT-NXEZZACHSA-N	267.398	2.528	0	50	CFAA	
C=CC(=O)N(Cc1nc2ccccc2s1)C1CC1	1356521413	UIQVVKYYEHVSIZ-UHFFFAOYSA-N	258.346	2.973	0	50	CFAA	
CC(=O)c1cc(CN2C[C@H](C(C)C)[C@@H](N(C)C)C2)cs1	1565514095	PUSJRSQZXDRLEI-CABCVRRESA-N	294.464	2.969	0	50	CFAA	
O=C1CCCC[C@@H]1Oc1ccc2ccc(=O)oc2c1	389340	OMHVDZSJVYESCX-ZDUSSCGKSA-N	258.273	2.684	0	50	CFAA	biogenic
C[C@H](O)C1CCN(C[C@H]2CCC3(CCCCC3)O2)CC1	170088006	SACXFDXVDRUABA-GOEBONIOSA-N	281.440	2.961	0	50	CFAA	
CC[C@H](NC(=O)N1CCO[C@@](C)(CC)C1)c1nccs1	170604310	KZCHMOWBVIMBDO-FZMZJTMJSA-N	297.424	2.805	0	50	CFAA	
COc1cccc([C@@H](C(=O)O)N(C)Cc2ccoc2)c1	634690406	KZBRDIQOXNPIPJ-AWEZNQCLSA-N	275.304	2.546	0	50	CFAA	
CCCCCOCC(=O)Nc1cnn([C@H]2CCCCO2)c1	585128181	UWEUQPBFOSOOJN-OAHLLOKOSA-N	295.383	2.728	0	50	CFAA	
CSCc1cccc(CN[C@@H]2CCO[C@H]2C)c1	188724858	MYDRCNHZQIVZIS-SMDDNHRTSA-N	251.395	2.817	0	50	CFAA	
O=C1Cc2c(cccc2-c2ccc(C(=O)O)cc2)N1	568986431	MQXBPIFZWOZZSJ-UHFFFAOYSA-N	253.257	2.546	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CCCc3sc(C)nc32)no1	1857689138	GWNNGJRXSRCNMJ-VIFPVBQESA-N	277.349	2.555	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)C(C)(C)c2cnn(C)c2)CC1(C)C	334193942	JHCVNJOYEBKIFN-ZDUSSCGKSA-N	277.412	2.591	0	50	CFAA	
CC(C)(C)c1noc(CCN2CSCCSC2)n1	1616039656	SWLWIAIXMIJRAD-UHFFFAOYSA-N	287.454	2.607	0	50	CFAA	
CC[C@@H](CCO)NCc1sccc1Br	164999031	LVMSSQQZRBKBTH-QMMMGPOBSA-N	278.215	2.761	0	50	CFAA	
Cc1c(C(=O)NCc2cnn(C)c2)oc2c(F)cccc12	12373255	CXQUPAIPAKDJPO-UHFFFAOYSA-N	287.294	2.544	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc(Cl)cn1	13746893	BNWJQTMSBWETKQ-UHFFFAOYSA-N	265.700	2.846	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)[C@H](C)c2ccccc2)CC1	163508456	UMJWOYUBSDCJPF-CYBMUJFWSA-N	289.375	2.592	0	50	CFAA	
COCCC1(CNCc2c[nH]nc2-c2ccc(C)o2)CC1	151190136	VYCCLYPINWVCOX-UHFFFAOYSA-N	289.379	2.884	0	50	CFAA	
c1cc(-c2cnc3c(c2)CNCC3)ccc1-c1cn[nH]c1	1875247494	XFUYYDKFUQRLSY-UHFFFAOYSA-N	276.343	2.784	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)N)c1cccc(Cl)c1Cl	237541500	BRZSGBAGWQULMT-ZETCQYMHSA-N	275.179	2.908	0	50	CFAA	
O=C(C=C1CCC1)N[C@H]1CCN(c2ncccc2Cl)C1	134792949	UJFLTNACSCXVQG-LBPRGKRZSA-N	291.782	2.540	0	50	CFAA	
O=C(O)[C@H]1CCN(c2ccnc3ccc(Cl)cc23)C1	262105622	JQRZNJYFJIGQSD-VIFPVBQESA-N	276.723	2.799	0	50	CFAA	
CCn1cc(CCS(=O)(=O)c2ccc(C)c(C)c2)cn1	585081607	SOEZCPYBLXQWQU-UHFFFAOYSA-N	292.404	2.536	0	50	CFAA	
Cc1nc2ccccc2n1C[C@H](O)COCc1ccccc1	242942	IUQPRPHXLNIFNH-INIZCTEOSA-N	296.370	2.922	0	50	CFAA	
COC1(c2noc(Cc3cc(C)on3)n2)CCCCC1	904083119	DRSXODMDHSARPV-UHFFFAOYSA-N	277.324	2.763	0	50	CFAA	
Cc1cnc(O)n1-c1ccc(C(=O)N2CCC[C@@H]3C[C@@H]32)cc1	804299760	SAEJSVLCFPCJHC-HIFRSBDPSA-N	297.358	2.511	0	50	CFAA	
CC1(C)CC[C@@H](N2CCN(c3cccnc3)CC2)C1	1258603387	YRHDWRWXZWLUMO-CQSZACIVSA-N	259.397	2.782	0	50	CFAA	
C[C@H](O)CN(Cc1ccc(Cl)c(Cl)c1)C[C@H](C)O	278706	XQRYACUWNGPPFZ-UWVGGRQHSA-N	292.206	2.557	0	50	CFAA	
Clc1cc(N2CCC[C@]23CCOC3)nc(C2CC2)n1	311677806	QJVGGKPBLPDFKK-CQSZACIVSA-N	279.771	2.767	0	50	CFAA	
Cc1cc(CN)cc(NC(=O)CC[C@@H]2CCCCO2)c1	322845356	MNBAUVJQOLQKCX-HNNXBMFYSA-N	276.380	2.742	0	50	CFAA	
CC(C)(C)c1nnc(N[C@H]2COc3ccccc32)o1	95382020	PCQGUTJGJUJIEC-JTQLQIEISA-N	259.309	2.913	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1	13630547	JZUWIVUEFLJOKN-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	
Cc1noc(C(C)C)c1C(=O)N[C@H]1C[C@]1(C)C(F)F	2325803433	GMTDPWRIRZVGIT-SDBXPKJASA-N	272.295	2.880	0	50	CFAA	
Cc1cccc(-c2ccc3c(c2)C(=O)NCCO3)c1F	2325861325	MQQLWDLYWPKVOP-UHFFFAOYSA-N	271.291	2.923	0	50	CFAA	
CC(=O)C[C@@](O)(c1ccccc1)C(F)(F)C(F)F	185310	NHHQXMVRHDMJRI-LLVKDONJSA-N	264.218	2.754	0	50	CFAA	
Cc1ccnc(NC[C@H](O)COc2ccc(Cl)cc2)c1	302160	LHQUTNOYMLODJZ-ZDUSSCGKSA-N	292.766	2.895	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC2)cc1Br	358628	IXDPXKNBNCBJSV-UHFFFAOYSA-N	268.154	2.994	0	50	CFAA	
Cc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21	470455	QCYXLWQJKJDYFL-UHFFFAOYSA-N	282.299	2.542	0	50	CFAA	
Nc1ccc(-c2nnn(Cc3ccc(Cl)cc3)n2)cc1	873678	KLDLYDFPEHAPIB-UHFFFAOYSA-N	285.738	2.624	0	50	CFAA	
CCO[C@H](CC)c1nnc2n1Cc1ccccc1CC2	2356152867	FCEHIEWGTLTMDA-CQSZACIVSA-N	271.364	2.913	0	50	CFAA	
O=C(NCc1ccccc1)c1nc(-c2cccs2)no1	2730815	FYUMSKZYKRZPJU-UHFFFAOYSA-N	285.328	2.728	0	50	CFAA	
O=C(Cc1ccc(Br)cc1)NCc1ccco1	2966929	UQJGBLISDKPNKU-UHFFFAOYSA-N	294.148	2.901	0	50	CFAA	
O=C(O)CSCc1cccc(Br)c1	3060738	RVSYZDWHMKOERG-UHFFFAOYSA-N	261.140	2.767	0	50	CFAA	
CC(=O)N(Cc1ccco1)C[C@H]1CCOC(C)(C)C1	4029628	XEJRAWAESCVGGV-ZDUSSCGKSA-N	265.353	2.833	0	50	CFAA	biogenic
CCCc1nnc2n1N=C(c1ccc(OC)cc1)CS2	6274409	PCFOCBLWOXHFTL-UHFFFAOYSA-N	288.376	2.597	0	50	CFAA	
O=C(NC1CCCCCC1)c1csc2c1CCNC2	6747716	MCZYMVYCKBCWHS-UHFFFAOYSA-N	278.421	2.846	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)c1nccn3ccnc13)CCC2	225436874	NIHDIJADBCQCMF-UHFFFAOYSA-N	292.342	2.631	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)CCc1ccsc1	248128604	MNRVFJVIBVDZAI-LSDHHAIUSA-N	292.448	2.766	0	50	CFAA	
CSc1ccc(CN(C(=O)[C@@H]2CCCN2)C2CC2)cc1	55383171	QOKOBSJGDIBLPZ-HNNXBMFYSA-N	290.432	2.652	0	50	CFAA	
O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1Cc1ccccc1	100771490	OUGCHYRTQPEQEX-STQMWFEESA-N	275.735	2.704	0	50	CFAA	
Cc1ccc(F)cc1CNCCC(=O)N1CCC[C@H](C)C1	65385656	FCCMTYFADMTITB-ZDUSSCGKSA-N	292.398	2.872	0	50	CFAA	
CCN(CC)C(=O)Cc1cccc(Br)c1	111769106	QOEWVYZRUYTEOF-UHFFFAOYSA-N	270.170	2.860	0	50	CFAA	
CN(C(=O)c1ccccc1-n1cnnc1)c1ccccc1	65506601	HXLABXDURPPWFB-UHFFFAOYSA-N	278.315	2.544	0	50	CFAA	
CN1CC[C@H]2CCN(c3ccc4ccc(F)cc4n3)[C@H]2C1	252510650	BBTOBVZBLRCIPD-BBRMVZONSA-N	285.366	2.904	0	50	CFAA	
Cc1cc2c(OC[C@H](O)CNC(C)(C)C)cccc2[nH]1	4060267	BGQHPLYSXBZMQG-GFCCVEGCSA-N	276.380	2.604	0	50	CFAA	in-vitro
CC[C@@H](C)OCC(=O)N1CCCC[C@H](SC)C1	152159106	DRYPJOMPLQSPRK-NEPJUHHUSA-N	259.415	2.546	0	50	CFAA	
CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1	363195090	BUHRUXOMQHRPHC-INIZCTEOSA-N	280.327	2.603	0	50	CFAA	
CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12	71416169	GFCFKGIOKCSUMA-UHFFFAOYSA-N	290.396	2.662	0	50	CFAA	
CC(C)c1nccc(N2CCOC[C@@H](C3CCC3)C2)n1	368179087	MGYBAMQFMGKWOO-AWEZNQCLSA-N	275.396	2.853	0	50	CFAA	
NC[C@@H]1CCCCN1C(=O)/C=C/c1ccc2ccccc2n1	130973988	OTPZNUKWLABINL-OFAQMXQXSA-N	295.386	2.588	0	50	CFAA	
CN[C@H]1CCCN(C(=O)[C@@H](C)CCc2ccccc2F)C1	133143570	DBRWICTUWIJLGZ-ZFWWWQNUSA-N	292.398	2.605	0	50	CFAA	
Cc1c(CNC(=O)Cc2cccnc2)oc2ccccc12	220437806	LVQXKRSKQJNDNT-UHFFFAOYSA-N	280.327	2.995	0	50	CFAA	
CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12	43206679	YNADXFWEXJTQSZ-UHFFFAOYSA-N	270.336	2.855	0	50	CFAA	in-vitro
O=C(Nc1ccc(Cl)nc1)N(CCO)C1CCCCC1	95528960	RHOTVNISTWHRQV-UHFFFAOYSA-N	297.786	2.894	0	50	CFAA	
COC(C)(C)CN1C[C@@](C)(c2ccccc2)CCC1=O	92066562	RAXMLKNRGZRYCC-KRWDZBQOSA-N	275.392	2.992	0	50	CFAA	
CN1CCCC[C@H]1CCc1ccc(S(C)(=O)=O)cc1	91644109	PGTGAOAQNDOFNR-AWEZNQCLSA-N	281.421	2.507	0	50	CFAA	
CN(C)c1ccnc(-c2ccc(F)c3cccnc23)n1	97574947	XJNBPBLHQFGUQC-UHFFFAOYSA-N	268.295	2.897	0	50	CFAA	
CC(C)Nc1ncc(C(=O)N2CCCCCCC2)cn1	97088458	WEJDZWTYRWRRQR-UHFFFAOYSA-N	276.384	2.703	0	50	CFAA	
Cc1cccc(C(=O)O[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)n1	245316723	KILNBSGKHRSMIF-IACUBPJLSA-N	275.348	2.750	0	50	CFAA	
Cc1cc([C@@H](C)NC(=O)N[C@H](C)c2nc[nH]n2)c(C)s1	182341877	IIUIJFVZGQQKCW-RKDXNWHRSA-N	293.396	2.604	0	50	CFAA	
Cc1cc(C(=O)NCc2c(F)cccc2Cl)nc(C)n1	347484040	NJUJIOBDVQUELA-UHFFFAOYSA-N	293.729	2.816	0	50	CFAA	
Cc1ccccc1[C@@H](OC[C@@H](N)C(=O)O)c1ccccc1	252508001	WZUGBORITLPOAL-CVEARBPZSA-N	285.343	2.513	0	50	CFAA	
Cc1cc[nH]c(=N)c1CN1CCC(OC2CCCC2)CC1	585136340	BBARJNMUPVVGDX-UHFFFAOYSA-N	289.423	2.726	0	50	CFAA	
CC(F)(F)CN1CCN(Cc2cncc(Cl)c2)CC1	952995626	RXYKYDHICLBPFZ-UHFFFAOYSA-N	289.757	2.508	0	50	CFAA	
CC(C)(C)COc1ncccc1-c1cnc(N)cn1	1875313940	YXEBHMGVJOPACI-UHFFFAOYSA-N	258.325	2.546	0	50	CFAA	
CN(C)CCN=c1ccc([C@@H]2C[C@H]2c2ccccc2)c[nH]1	1875304614	PRGKAUBXJMXSIL-IRXDYDNUSA-N	281.403	2.748	0	50	CFAA	
Oc1cccc(CN(CC2CC2)C[C@H](O)C2CCC2)c1	1875281710	RCZNRZRLTRUKOZ-KRWDZBQOSA-N	275.392	2.765	0	50	CFAA	
COC(=O)C1(c2cccc(Br)c2)CC1	74056758	GJGGVSIHEZLWPU-UHFFFAOYSA-N	255.111	2.654	0	50	CFAA	in-vitro
COc1ccc(CN2CC[C@](O)(C3CC3)[C@@H](C)C2)cc1F	1565507536	IYZOLJMOVSNZST-YVEFUNNKSA-N	293.382	2.817	0	50	CFAA	
CCCC[S@](=O)Cc1csc([C@@H](C)OC)n1	86969279	QSXNOPXJUFSYQO-JDNHERCYSA-N	261.412	2.899	0	50	CFAA	
C/C(=C\C(=O)N[C@H](CCO)c1ccccc1)C1CC1	222013165	BEWDCSYCNHNJGI-AYJWMTRPSA-N	259.349	2.583	0	50	CFAA	
Cn1cncc1C(=O)N1CCC[C@@H]1c1cccc(F)c1	277373826	JGUITEDSFUOFIS-CYBMUJFWSA-N	273.311	2.537	0	50	CFAA	
OC[C@H](Cc1ccccc1)Nc1ncnc2ccc(F)cc12	169992055	PFBMOSOLNAJJBO-AWEZNQCLSA-N	297.333	2.784	0	50	CFAA	
COc1cc(C(=O)N[C@@H]2CCCCC[C@@H]2CO)ccc1F	170055544	CDNKTKCEZWAICC-TZMCWYRMSA-N	295.354	2.505	0	50	CFAA	
CCC1CCC(N(CCO)Cc2cc(C)on2)CC1	170612239	NYXIRCWPMXLUAL-UHFFFAOYSA-N	266.385	2.746	0	50	CFAA	
CC(C)COc1cccc(CN[C@H](C(=O)O)C(C)C)c1	170612865	URXIRNDRIWGVPS-HNNXBMFYSA-N	279.380	2.920	0	50	CFAA	
Cc1cc(C[C@@H](C)NCc2cn(C(C)C)nc2C)n[nH]1	281284606	IFCBADSEOCRDBY-LLVKDONJSA-N	275.400	2.525	0	50	CFAA	
CC(C)[C@@H]1C[C@H](NC(=O)C(C)(C)CN)c2ccccc21	638605774	RLYWBIXALWOUSJ-GJZGRUSLSA-N	274.408	2.972	0	50	CFAA	
COCCNc1ccccc1NC(=O)c1csnc1C	191276907	YPRAYDLNXPEJGM-UHFFFAOYSA-N	291.376	2.762	0	50	CFAA	
COc1ccccc1[C@H](C)N(C)C(=O)CCSC	1506403019	NJNKCJCHQYGNES-NSHDSACASA-N	267.394	2.968	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)CCn1ccnc1C	1529095237	PTVJDGBYUXRVNJ-UHFFFAOYSA-N	289.383	2.778	0	50	CFAA	
CC(C)c1scnc1C(=O)N[C@@H](CO)C1CCCC1	359624146	LMWTURGMAAQLOW-NSHDSACASA-N	282.409	2.547	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1ccc3nccnc3c1)C2	1772817406	CZXDWSONPQXDGJ-WBMJQRKESA-N	267.332	2.502	0	50	CFAA	
CCc1cnc(CNC(=O)Nc2c(C)noc2C)s1	266448190	QDAGYIVTNVWCFK-UHFFFAOYSA-N	280.353	2.632	0	50	CFAA	
CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C)C1	12748084	XIKJMADNYSRCRP-KRWDZBQOSA-N	291.391	2.513	0	50	CFAA	
O=c1c(I)coc2ccc(F)cc12	15442837	MSSPXIPTHXEIBG-UHFFFAOYSA-N	290.031	2.537	0	50	CFAA	
Cc1ccc([C@H]2CC(=O)c3cn4nc(C)nc4nc3C2)cc1	16624372	YVOUSHZPPLHAIE-CYBMUJFWSA-N	292.342	2.654	0	50	CFAA	
Cc1ccccc1CN1CCN(C(=O)c2ccco2)CC1	19773610	ODJFJLIGWJKNJT-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
O=C(O)c1ccc(B2Nc3cccc4cccc(c34)N2)cc1	169975155	IMYKKAVBNVCLAU-UHFFFAOYSA-N	288.115	2.771	0	50	CFAA	
O=C(c1ccc2c(c1)CCC2)N1CCOC2(CCCC2)C1	151537719	XYEARYKQEKWMLT-UHFFFAOYSA-N	285.387	2.961	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1cc(Cl)ccc1Cl	1722814	WSKTYRGKGHEEDM-ONEGZZNKSA-N	260.076	2.573	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(Cc3cccc4ccnn34)C2)n1	1857675765	IPMIQCRQIKESJX-KRWDZBQOSA-N	295.390	2.595	0	50	CFAA	
CCC[C@@]1(CO)CN(Cc2cc(C)ccc2C)CC[C@@H]1O	1857714667	GRDWSYXSEOKKLX-ROUUACIJSA-N	291.435	2.649	0	50	CFAA	
Cc1cc(N2C[C@H]3CCN(C)[C@H]3C2)c2ccccc2n1	248162487	YHQBTXMHKQBDIM-DYVFJYSZSA-N	267.376	2.684	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)CCC2CCCC2)C[C@@H]1C1CC1	262150619	PEHJZCBFIWBIEE-KGLIPLIRSA-N	279.380	2.526	0	50	CFAA	
Fc1ccc([C@@H]2OCC[C@@H]2N[C@H]2CCSC2)cc1F	110708312	FGBOGUBBDCVFKJ-BPNCWPANSA-N	285.359	2.890	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)N(C(=O)c2sccc2Cl)C1	1857530528	OKYAVYCGQPUVKF-APPZFPTMSA-N	287.768	2.727	0	50	CFAA	
Cc1nc(-c2noc(C34CCCN(CCC3)C4)n2)cs1	904089697	FKSYQFDRQNEVHC-UHFFFAOYSA-N	290.392	2.629	0	50	CFAA	
C[C@@H]1COC[C@H]1NC[C@@H](O)c1cc(Cl)cc(Cl)c1	925092803	JLRCMRHCVGKFJV-BZHVJNSISA-N	290.190	2.651	0	50	CFAA	
CN1CCC[C@@H](c2nc(-c3ccccc3F)no2)C1	1248066339	MQQQNPBWEIWKQR-SNVBAGLBSA-N	261.300	2.685	0	50	CFAA	
CC(C)(CNC(=O)OC(C)(C)C)NCc1cscn1	221045149	BRBUDGQSPCZWOU-UHFFFAOYSA-N	285.413	2.536	0	50	CFAA	
COCCNCCOc1ccc(C(C)(C)C)cc1C	3003479	SRTLFCVPOJWHKK-UHFFFAOYSA-N	265.397	2.907	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cccc(Cl)c1	6725718	HQPRBNKIJAQDJA-OLZOCXBDSA-N	295.766	2.847	0	50	CFAA	
Cc1cc(O)c(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)cn1	253618402	HIPPSUFOLUHFHO-MBNYWOFBSA-N	274.364	2.889	0	50	CFAA	
CCN(CC)C[C@H](C)NCc1ccc2nsnc2c1	67458978	LMDQXJSAZWYPAX-NSHDSACASA-N	278.425	2.511	0	50	CFAA	
Cc1nc2ccccc2c(=NCC[C@H]2CCCOC2)[nH]1	534653087	LYVUXLXNBQNLPS-CYBMUJFWSA-N	271.364	2.589	0	50	CFAA	
CN(Cc1ccc2c(c1)OCO2)C1CCSCC1	92873655	STEXQUXQMMXULO-UHFFFAOYSA-N	265.378	2.743	0	50	CFAA	
FC(F)(F)c1cnc(NCCc2cnn[nH]2)c(Cl)c1	735043187	UIUBHYGIFJQVLS-UHFFFAOYSA-N	291.664	2.527	0	50	CFAA	
N[C@H]1CCC[C@@H]1CNC(=O)NC1CCCCCCC1	2325752562	VPKDUYNZLYNKPW-OCCSQVGLSA-N	267.417	2.526	0	50	CFAA	
Cc1ccccc1C[C@H](CO)CN[C@@H](C)Cc1ccccn1	2325763224	WBKVMVKDOBEVGR-IRXDYDNUSA-N	298.430	2.762	0	50	CFAA	
C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1ccsc1	2325864276	KZRLASZUWULOBU-NTZNESFSSA-N	263.410	2.869	0	50	CFAA	
COC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1C	90244	RFGUVFFDBNGNSC-UHFFFAOYSA-N	290.344	2.799	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@@H]2CC2(Cl)Cl)cc1	194034	MTKHGJFAJVWPKU-VIFPVBQESA-N	279.188	2.963	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NCCc1ccccc1	362652	GWBFCVXVOKVIDL-CQSZACIVSA-N	269.344	2.813	0	50	CFAA	
COc1ccc(OC)c(NC(=O)c2ccc(C)o2)c1	442252	XLHKVZWPOCKHAT-UHFFFAOYSA-N	261.277	2.858	0	50	CFAA	
COc1cc2c(C(=O)O)c(C)n(C)c2cc1Br	529862	LTBHATYBASAESJ-UHFFFAOYSA-N	298.136	2.956	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)NCc2ccc(F)cc2)cc1	1066713	QNGBDEZGAQFCLJ-UHFFFAOYSA-N	287.290	2.681	0	50	CFAA	
O=C(NCCc1ccc(Br)cc1)C(F)(F)F	1441175	XAKFWLUJFBCJBD-UHFFFAOYSA-N	296.086	2.670	0	50	CFAA	
CC(=O)OC(OC(C)=O)c1ccccc1Br	2575572	KVDNXYBSXQFJPA-UHFFFAOYSA-N	287.109	2.574	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1	4241430	ORFGAWLZIPJNIU-HQJQHLMTSA-N	274.147	2.599	0	50	CFAA	
CCOc1cc(C(N)=O)ccc1OCc1cccc(F)c1	6703560	WAPLUTQTXHUZJX-UHFFFAOYSA-N	289.306	2.902	0	50	CFAA	
COc1ccccc1CNC(=O)c1cc(F)cc(F)c1	7305518	LIIXWFIGACTINP-UHFFFAOYSA-N	277.270	2.903	0	50	CFAA	
FC(F)(F)[C@@H]1CCC[C@H](N[C@@H]2CCc3[nH]ncc3C2)C1	225463995	HNPUGYICPKCVMH-GRYCIOLGSA-N	287.329	2.978	0	50	CFAA	
C[C@H](CNCCn1cnnc1C1CC1)c1ccccc1	225584433	KCHIJLDZXZKIEX-CYBMUJFWSA-N	270.380	2.549	0	50	CFAA	
Cc1ccccc1CN(CCN(C)C)C(=O)c1ccccn1	55369485	MBPDLARDUQPJSE-UHFFFAOYSA-N	297.402	2.594	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cc(F)cc(F)c1	248113019	HXCSZFBHJUHVJO-HUUCEWRRSA-N	294.345	2.664	0	50	CFAA	
CC(C)N1[C@H]2CC[C@H]1CN(c1ncc(Cl)cn1)CC2	252477715	UNXIKUBPFIQDMV-STQMWFEESA-N	280.803	2.582	0	50	CFAA	
CCSc1cncc(N2C[C@H](C)O[C@@H](C)[C@@H]2C)n1	252569124	WBWYLBFNSADNNM-DCAQKATOSA-N	267.398	2.591	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)Nc2cccc(C)n2)c1	20721243	VQTRTYZCIHSTJL-UHFFFAOYSA-N	295.342	2.992	0	50	CFAA	
CCSCCN1CCC=C([C@@H]2CCCCN2C(C)=O)C1	65456936	KTYRCCVFTMRDOY-INIZCTEOSA-N	296.480	2.773	0	50	CFAA	
CCC(CC)Nc1nc(C(F)(F)F)nc2[nH]cnc12	252550334	SJMQOMHAOBTESR-UHFFFAOYSA-N	273.262	2.972	0	50	CFAA	
CC(C)Nc1ccnc(-c2ccc3c(c2)OCO3)n1	65526454	GHLITKLSMBHSIR-UHFFFAOYSA-N	257.293	2.693	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2csc(C)n2)c1	65395491	DHCYEDSZQTVTFD-NSHDSACASA-N	289.404	2.858	0	50	CFAA	
CCCn1nc2c(c1C)[C@@H](CCSC)CC(=O)N2	65433666	SCHYOJQDEGSNOR-JTQLQIEISA-N	267.398	2.780	0	50	CFAA	
CC(C)c1n[nH]c(CN2CC[C@]3(C2)OCc2ccccc23)n1	330337466	ZYEHEDBODYFNCN-QGZVFWFLSA-N	298.390	2.560	0	50	CFAA	
CN1C(=O)N(c2scnc2C2CC2)C(=O)C12CCCC2	328595637	ZROONMJDQHRXFD-UHFFFAOYSA-N	291.376	2.732	0	50	CFAA	
COc1ccnc(NC[C@H]2CCO[C@@H]2c2ccccc2)n1	328615062	XPYMZESQIGCFLX-UKRRQHHQSA-N	285.347	2.675	0	50	CFAA	
CN(C[C@@H]1CCCO1)c1nccc(CCC(F)(F)F)n1	71763867	PSSIKVLBBPNXMN-NSHDSACASA-N	289.301	2.587	0	50	CFAA	
C[C@H](CN(C)Cc1cccc(C(=O)O)c1)CN1CCCC1	219308395	PGXRQANREHUEJZ-CQSZACIVSA-N	290.407	2.549	0	50	CFAA	
Cc1cccc(NC(=O)NCc2cn3c(C)cccc3n2)n1	124077329	GIYPSZPZKZFEBG-UHFFFAOYSA-N	295.346	2.668	0	50	CFAA	
C[C@H](c1ccon1)N(C)C(=O)c1cc(F)c(F)cc1F	215002877	GLRPRCRQOHXQND-SSDOTTSWSA-N	284.237	2.925	0	50	CFAA	
C[C@H]1CN(Cc2ccncc2)c2ccccc2NC1=O	126604169	SWTWAKCAXYAHJZ-LBPRGKRZSA-N	267.332	2.676	0	50	CFAA	
C[C@@H](N)C(=O)N1CCc2ccccc2[C@H]1Cc1ccccc1	158074635	SURDROQTWMXIDT-RDTXWAMCSA-N	294.398	2.702	0	50	CFAA	
O=C(Nc1cccc(C2CC2)n1)N1CCO[C@@H](C2CC2)C1	333604373	DDNGHXQJNMEDFM-CQSZACIVSA-N	287.363	2.602	0	50	CFAA	
Cc1nc2cc(C[C@@H]3CCCS(=O)(=O)C3)ccc2s1	77470852	ZJWSQXDSMWWUSW-LBPRGKRZSA-N	295.429	2.972	0	50	CFAA	
CCc1cc(NCc2ccncc2)n2nc(C)c(C)c2n1	72422586	NRQFRBRWOAQHJR-UHFFFAOYSA-N	281.363	2.916	0	50	CFAA	
Cc1nccn1CCN(C)Cc1cccc2cc[nH]c12	215911412	XVPVNXRQAPZQFS-UHFFFAOYSA-N	268.364	2.805	0	50	CFAA	
Cc1[nH]c2ccc(CNc3ncccc3C(N)=O)cc2c1C	71758785	SIQXMGMOFAUBFO-UHFFFAOYSA-N	294.358	2.891	0	50	CFAA	
CCN(C)[C@H](C(=O)OCC[C@H]1CCCO1)c1ccccc1	245860573	ILXCEDBCNUKKEJ-CVEARBPZSA-N	291.391	2.792	0	50	CFAA	
COc1ccc(F)cc1C(=O)N(C)CCC1(O)CCCC1	222760725	IFBCSAUBWYKUOA-UHFFFAOYSA-N	295.354	2.602	0	50	CFAA	
Cc1ccc(SCc2nc3c([nH]2)CCCNC3=O)cc1	95516637	HANWRTVQRAIAJL-UHFFFAOYSA-N	287.388	2.686	0	50	CFAA	
CCCn1ncc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C	91587363	CKRNXFXYNFDYCK-OKILXGFUSA-N	273.380	2.640	0	50	CFAA	
CCCc1nc(C(=O)N(C)Cc2cc(CC)no2)cs1	92107369	BKCQMMYELAFAFU-UHFFFAOYSA-N	293.392	2.918	0	50	CFAA	
CCOC(=O)c1c[nH]c2cc(Br)cnc12	238302836	LJOKUOVGXJMSJQ-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
C[C@H](NC(=O)c1ccc(N)nc1)c1ccccc1Cl	50201784	YBXXBPHFSNGAFH-VIFPVBQESA-N	275.739	2.808	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@]41[C@H]4CC[C@@H](C4)[C@@]312	257358545	VBNYPFIXTSGZTF-XLZQOLQYSA-N	298.407	2.895	0	50	CFAA	
C=CC(=O)NCc1ccc(C(=O)N2CCCC[C@H]2C)cc1	299013596	GLIOJWUUSVHHNC-CYBMUJFWSA-N	286.375	2.503	0	50	CFAA	
CC[C@@H](NC(=O)c1ccn(C)c1C)c1ccc(C)cn1	584890669	JOTPOSUDNOSFJP-CQSZACIVSA-N	271.364	2.918	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(OC)cc1F)c1ncc(C)[nH]1	670468149	MBNVFPRQFKZSTE-CYBMUJFWSA-N	291.326	2.747	0	50	CFAA	
CN1CCC(N[C@@H](c2ccncc2)c2ccc(F)cc2)CC1	584890071	VNEFGHJJTOVWOO-GOSISDBHSA-N	299.393	2.994	0	50	CFAA	
CN(CC1CC1)C(=O)Nc1sccc1C(=O)NC1CC1	1875278941	AULKLRSLPDWFKR-UHFFFAOYSA-N	293.392	2.514	0	50	CFAA	
CN(C)C/C=C/C(=O)NC1([C@H]2CCCc3ccccc32)CC1	1875377367	YIZOZZGXDPVDHM-CEUCYRDJSA-N	298.430	2.873	0	50	CFAA	
CC1(C)OC[C@H]2C[C@@]21NC(=O)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2	1875404693	QUJUYJHNRCZOFV-QGRWZNMESA-N	297.398	2.864	0	50	CFAA	
Cc1cc(=NC(=O)[C@@H]2CCCO[C@H]2C(C)C)c(C)c[nH]1	886043422	BWMYATPKTWUALJ-HIFRSBDPSA-N	276.380	2.510	0	50	CFAA	
O=C(Nc1ccns1)[C@H](C[C@@H]1CCCO1)C(F)(F)F	1774752751	KUUHPIINJNYHDX-YUMQZZPRSA-N	294.298	2.829	0	50	CFAA	
Cc1nn(-c2ccccc2)cc1NC(=O)C[C@](C)(O)C1CC1	272721638	JDXFQKAEFAJMQG-KRWDZBQOSA-N	299.374	2.670	0	50	CFAA	
Fc1ccc2ncnc(NCCN3CCCCC3)c2c1	301151635	KQLKMFGQGQKBAO-UHFFFAOYSA-N	274.343	2.667	0	50	CFAA	
O=c1c(NCCOC2CCCCCC2)nccn1C1CC1	302019981	DRKIYCAPOXADPK-UHFFFAOYSA-N	291.395	2.730	0	50	CFAA	
Cc1cnc(C)c(NC[C@@H](c2cccc(F)c2)N(C)C)n1	169967999	JQMYNXXJBURUIR-HNNXBMFYSA-N	288.370	2.947	0	50	CFAA	
COC[C@H](NC(=O)c1ccc(Cl)cc1C)[C@H]1CCCO1	279532434	ROVOLENKCCBMGQ-UONOGXRCSA-N	297.782	2.572	0	50	CFAA	
Cc1nc(C(=O)N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)c[nH]1	280707498	XFEAIOBBNHYJDL-TZMCWYRMSA-N	287.338	2.923	0	50	CFAA	
Cc1nn([C@@H]2CCCCC2(C)C)c(=O)c2[nH]c(=N)sc12	634625872	PXLTTXAOAZXDJK-SECBINFHSA-N	292.408	2.715	0	50	CFAA	
CC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCOC1	188808859	GAZQYURSMOUQTE-SNVBAGLBSA-N	269.728	2.714	0	50	CFAA	
Cc1ccnc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)c1	189464521	QOUKUWZKEQDZAV-OCCSQVGLSA-N	291.395	2.963	0	50	CFAA	
c1cn2c(n1)C[C@@H](c1nc(-c3ccsc3)no1)CC2	193150489	FDTGWQHRLPKLAX-VIFPVBQESA-N	272.333	2.725	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2C(=O)C[C@@H]1CCc2ccccc21	649452855	VJZKIZAHFBVEQA-SJXGUFTOSA-N	299.370	2.571	0	50	CFAA	
CC[C@H](C(=O)NCc1ccc(F)c(Cl)c1)N(C)CC	1506421449	IABRKIGQXKNHGE-CYBMUJFWSA-N	286.778	2.826	0	50	CFAA	
CC(=O)c1ccc(C(=O)N2Cc3cnc(C)cc3C2)s1	1857690820	NCQRVDFNZSXPKB-UHFFFAOYSA-N	286.356	2.810	0	50	CFAA	
CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1	117720372	PMDDQOHZLBZUSO-UHFFFAOYSA-N	292.770	2.902	0	50	CFAA	in-vitro
CCNC(=O)C(C)(C)CN[C@@H]1CCC[C@H](C(F)(F)F)C1	130246547	RMRIAJLKJYUNKD-WDEREUQCSA-N	294.361	2.859	0	50	CFAA	
COc1ccc2ccccc2c1CN1C[C@H]2C[C@@H](O)[C@H]2C1	1772704086	LWIHRCQBRSZUSB-UKPHBRMFSA-N	283.371	2.661	0	50	CFAA	
CCCSCc1nnc2sc(-c3ccncc3)nn12	1772491240	ANQYKXUVDDJBGJ-UHFFFAOYSA-N	291.405	2.891	0	50	CFAA	
Cc1cc(CC(=O)N2CCC[C@H]2c2ccccn2)cc(C)n1	1775983521	ZEXJQBPUSGFHFD-KRWDZBQOSA-N	295.386	3.000	0	50	CFAA	
CC(C)c1cccc(OCCCN2CCOCC2)c1	12383081	BNZIWZMGDAAFLO-UHFFFAOYSA-N	263.381	2.911	0	50	CFAA	
COc1cc(C(=S)N2CCC(C)CC2)ccc1O	13130326	IAROIMQWPVQUGD-UHFFFAOYSA-N	265.378	2.808	0	50	CFAA	
FC(F)(F)[C@@H]1C[C@H](c2cccs2)Nc2ncnn21	13130966	QTSQGBZGPXVIEG-SVRRBLITSA-N	274.271	3.000	0	50	CFAA	
Cc1cc(C(N)=O)c(-c2ccc(-c3cn[nH]c3)cc2)nc1C	1875250768	GBSZNQXKOHKOPN-UHFFFAOYSA-N	292.342	2.854	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3c[nH]c4nccc-4c3)cc2)CN1	1875246594	RVMIMXVWESMKSO-OAHLLOKOSA-N	277.327	2.785	0	50	CFAA	
O=C(Nc1cc(C2CC2)[nH]n1)c1cc(-c2ccccn2)no1	431543021	FYGAUGLFGWMDMH-UHFFFAOYSA-N	295.302	2.589	0	50	CFAA	
Cc1cc(N2CCC(N[C@H]3CCC3(C)C)CC2)nc(C)n1	342700460	QVPBGRYAPBIRAS-HNNXBMFYSA-N	288.439	2.840	0	50	CFAA	
Cc1nc(Cc2nc(-c3csc(C)n3)no2)cs1	842508094	FPCYVMNBXCWSKT-UHFFFAOYSA-N	278.362	2.857	0	50	CFAA	
Cc1nccc(NC(=O)N(Cc2ccoc2)C2CC2)n1	930836131	FEBASSBYHIFHFN-UHFFFAOYSA-N	272.308	2.575	0	50	CFAA	
CNC[C@@H]1CCCN([C@H](C)c2cccc(OC)c2)C1	251557512	RRFBGSKHALYDPT-KGLIPLIRSA-N	262.397	2.688	0	50	CFAA	
Cc1cc(C)nc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1	2747359	DRIVHGSMFNPLGN-RYUDHWBXSA-N	276.336	2.528	0	50	CFAA	
Cc1csc(CN(C)C(=O)c2c(O)cccc2F)n1	125285002	XSCJXAZVBBJHJU-UHFFFAOYSA-N	280.324	2.568	0	50	CFAA	
C=C(COc1cc(Br)ccc1F)C(=O)O	126561466	GHKDNVMBUBUFHS-UHFFFAOYSA-N	275.073	2.608	0	50	CFAA	
CSCc1ccc(C(=O)N2CCC[C@H]([C@@H](C)N)C2)cc1	156269155	LGLYACDMAQWFLE-DOMZBBRYSA-N	292.448	2.749	0	50	CFAA	
Cc1ccc(CNc2nc(C)cc(N3CCOCC3)n2)cc1	244359210	XVEADERYDYVMHB-UHFFFAOYSA-N	298.390	2.542	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(c2cnc3ccccc3n2)C1	295873340	CTQQTLFTBGWMTC-LBPRGKRZSA-N	271.364	2.617	0	50	CFAA	
C[C@@H]1OCC[C@@]1(F)C(=O)Nc1cccc2c1N(C)CCC2	2325783563	GUMUBFAMLFFSOJ-ZBEGNZNMSA-N	292.354	2.525	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](c2ccncc2)C2CC2)cn1	890920876	MPLRCZBUNSJHKZ-HNNXBMFYSA-N	267.332	2.666	0	50	CFAA	
COc1ccc(Cc2cnc(NC(C)=O)s2)cc1	121098	HXJICKIQGGJYBX-UHFFFAOYSA-N	262.334	2.701	0	50	CFAA	
CCc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O	312656	VFPCVSBORBLUMB-UHFFFAOYSA-N	295.294	2.748	0	50	CFAA	
O=C(NCCc1ccc(F)cc1)C(Cl)(Cl)Cl	318505	YORSTRKUMCJZFJ-UHFFFAOYSA-N	284.545	2.855	0	50	CFAA	
COc1cc(OC)cc(-c2nc(-c3ccccn3)no2)c1	376091	NFNZGNPPPSUBSN-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
O=C(O)c1ccccc1[S@](=O)Cc1ccccc1	391509	IHSDWNKZUMUWEX-SFHVURJKSA-N	260.314	2.693	0	50	CFAA	in-vitro
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccccc1	436460	RFVVMJCNEJIRRE-OAHLLOKOSA-N	285.299	2.985	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1C	618837	BSTWYAWRLXAPCM-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
OCCNCCCCOc1c(Cl)cccc1Cl	2897912	YPRSLGKDNRAEFN-UHFFFAOYSA-N	278.179	2.734	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccccc1OC)NCC2	3127856	RXFZPESWMNZRLL-SFHVURJKSA-N	299.370	2.948	0	50	CFAA	
Cc1ccccc1NC(=S)N1C[C@H](C)O[C@@H](C)C1	4307135	MXJXCNQKNTXSRO-RYUDHWBXSA-N	264.394	2.801	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C	4570755	ZDTLFICJYUTJDM-UHFFFAOYSA-N	295.386	2.661	0	50	CFAA	
Nc1ccc2nn(-c3ccccc3)nc2c1Br	4745434	VOGLSFVTDKUSGT-UHFFFAOYSA-N	289.136	2.765	0	50	CFAA	
Cc1ccc(O[C@H](C)c2nnc(S)n2C)c(C)c1	6922426	LVZHKFDJIMXVJO-SNVBAGLBSA-N	263.366	2.861	0	50	CFAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)C1CC1	8160642	GCNUTVSLBJKYAQ-CQSZACIVSA-N	261.321	2.593	0	50	CFAA	
CCO[C@@H](C)C(=O)N1CCSC[C@H]1c1ccccc1	115235300	HMBCRRRHIMUWSV-JSGCOSHPSA-N	279.405	2.728	0	50	CFAA	
CN1CCN(c2ccc(-c3ccc(Cl)cc3)nn2)CC1	20738912	CXWYDGJANTVQOB-UHFFFAOYSA-N	288.782	2.549	0	50	CFAA	
CN(Cc1cc2cc(F)ccc2[nH]1)C1CCOCC1	20999095	ASJUVXRLRBZZPC-UHFFFAOYSA-N	262.328	2.918	0	50	CFAA	
CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)O)ccc12	2095145	PFSYWBCTACXLCS-JTQLQIEISA-N	290.315	2.988	0	50	CFAA	biogenic
Cc1cccc(NC(=O)NC[C@H]2CCO[C@H]2C(C)C)n1	124320845	SSKRIXAQYBWOLC-OCCSQVGLSA-N	277.368	2.573	0	50	CFAA	
Cc1nc(C)c(CNc2ncnc3cccc(F)c23)o1	253430279	QGTKOBKYUGXGBB-UHFFFAOYSA-N	272.283	2.986	0	50	CFAA	
COc1cccc(CCCN2CC[C@@]3(CCOC3)C2)c1	153466596	QBLKKORHPBWOMM-QGZVFWFLSA-N	275.392	2.740	0	50	CFAA	
CC[C@@H]1COCCN1Cc1ccc(F)c(OC)c1F	215644689	WBGRIFGCVJHIRV-LLVKDONJSA-N	271.307	2.584	0	50	CFAA	
COCC1(NC(=O)[C@H]2CCc3ccccc32)CCCC1	215454904	CWPUFLMFDWFNOO-HNNXBMFYSA-N	273.376	2.792	0	50	CFAA	
Cc1nnc(NC(=O)[C@@]2(C)CC=CCC2)n1C1CC1	333038917	DRSFZTIDYZLISP-AWEZNQCLSA-N	260.341	2.606	0	50	CFAA	
COC[C@@H]1CCN(Cc2cc(Cl)cc(OC)c2OC)C1	215866626	WYOAQMIQFHAGOG-LLVKDONJSA-N	299.798	2.826	0	50	CFAA	
COc1c(F)cccc1CN(C)C[C@@H]1CCCCN1C	215457054	VWENFDZAHXIHJJ-AWEZNQCLSA-N	280.387	2.750	0	50	CFAA	
CC(C)n1ccc(C(=O)O[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)n1	239653687	BKTQVXZCCHEBLG-IACUBPJLSA-N	292.379	2.824	0	50	CFAA	
C[C@H](N(C)S(=O)(=O)c1ccsc1)C1(C)CC1	285952262	KBUNUZGYCPUBAG-VIFPVBQESA-N	259.396	2.557	0	50	CFAA	
Cc1cc(C(N)=O)ccc1NC(=O)N1CCCCCCC1	45730340	VTLQNYFCMCEHTA-UHFFFAOYSA-N	289.379	2.892	0	50	CFAA	
Cc1cccc(C2(NC(=O)C[C@H]3CCCCN3C)CC2)c1	426387346	WNGVYYXECLREHC-MRXNPFEDSA-N	286.419	2.975	0	50	CFAA	
Cc1ccc(-c2nn3c(NN)cc(C)nc3c2C)cc1	40216943	BYZFYVZUFCAHQW-UHFFFAOYSA-N	267.336	2.607	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)c2cc3cc(C)c(C)cc3o2)C1	178968092	ABNSWEKOCWWNTF-ZDUSSCGKSA-N	286.375	2.731	0	50	CFAA	
Cc1cc(=O)c2cccc(-c3ccc(C(N)=O)cc3)c2[nH]1	426371031	NFCGTCTWUZWVRR-UHFFFAOYSA-N	278.311	2.602	0	50	CFAA	
Cc1nn(C)c2nc(N(C)[C@@H](C)c3cccnc3)sc12	95530045	LCQRWEQQHOZVEO-JTQLQIEISA-N	287.392	2.931	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CCC[C@H]3C(=O)O)c(C)nc2c1	237888408	HHMYICCYUJZXFX-HNNXBMFYSA-N	298.342	2.541	0	50	CFAA	
C[C@H]1[C@@H](Cc2ccccc2)CCN1CCCC(=O)O	266997243	BPDRUEZSKYWLFB-DZGCQCFKSA-N	261.365	2.804	0	50	CFAA	
Cc1cccc(-c2ncccc2C(=O)N(C)C)c1F	97575077	ZZXLYXGPGMBADT-UHFFFAOYSA-N	258.296	2.898	0	50	CFAA	
COc1cccc(CCC(=O)NCC2CC(F)(F)C2)c1	298205373	CVLWZJQOBURQMN-UHFFFAOYSA-N	283.318	2.789	0	50	CFAA	
Cc1ccc(C(=O)NCc2nccn2C(C)C)n1C(F)F	534672340	XZNMAWANZYUMLY-UHFFFAOYSA-N	296.321	2.899	0	50	CFAA	
O=C1CC[C@H](NCC2(c3ccc(Cl)cc3)CC2)CCN1	534670140	BWFPVOGNVCEGBR-AWEZNQCLSA-N	292.810	2.630	0	50	CFAA	
CC[C@@H](O)Cn1nc(CC(C)C)nc1-c1occc1C	822619951	SEFMGDKUDOVVQT-GFCCVEGCSA-N	277.368	2.816	0	50	CFAA	
CN(CCOCc1ccccc1)CCC1(O)CCCC1	670458317	JNZNVVWTZQGKIQ-UHFFFAOYSA-N	277.408	2.830	0	50	CFAA	
CC1CN(C(=O)C2(c3ccnc4ccccc34)CC2)C1	867832912	SQMAMGBYLCPARB-UHFFFAOYSA-N	266.344	2.745	0	50	CFAA	
CC(C)(C)S(=O)(=O)Cc1cccnc1C(F)(F)F	864438313	HEHSPJPAFLXPEW-UHFFFAOYSA-N	281.299	2.814	0	50	CFAA	
C[C@H]1CCC[C@@H](C)[C@@H]1N(C)C(=O)/C=C/CN1CCCC1	1875337626	BQEBAYLSYLVWEN-BYIBTPMKSA-N	278.440	2.922	0	50	CFAA	
c1cn(CCCN2CCC[C@H]2c2nc3c([nH]2)CCCC3)cn1	275903962	IQUQDWIBGKQGGX-INIZCTEOSA-N	299.422	2.712	0	50	CFAA	
CC[C@H](C)NC(=O)CC1(CNC(=O)OC(C)(C)C)CC1	408521613	TWPPCTZAKCAXBV-NSHDSACASA-N	284.400	2.596	0	50	CFAA	
CCCc1nc(CN(OC)[C@@H](C)c2csc(C)n2)no1	585138703	KVFBUOLYGRDJNI-VIFPVBQESA-N	296.396	2.912	0	50	CFAA	
CN=[S@](C)(=O)c1cccc(NC[C@H]2CCSC2)c1	585118563	UKKASPAURZZXFU-ADLMAVQZSA-N	284.450	2.938	0	50	CFAA	
CCCCCC[C@@H]1CCC[C@@H]1N[C@H]1CNC(=O)C1	170595410	LREAMVOATQIAJB-MCIONIFRSA-N	252.402	2.604	0	50	CFAA	
CCN(Cc1cccc(F)c1)C(=O)c1cccc2nn[nH]c12	170602993	OZRIWVIDNKWGEA-UHFFFAOYSA-N	298.321	2.759	0	50	CFAA	
COc1ccccc1CCC(=O)N(C)CC[C@H]1CCCO1	170604605	OTQRWHFKCJKYLC-OAHLLOKOSA-N	291.391	2.655	0	50	CFAA	
COC(=O)C(C)(C)CCN1CCO[C@H](c2ccc(C)o2)C1	170601672	UOACZGXJRAGJNY-AWEZNQCLSA-N	295.379	2.551	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)NCCSC(F)(F)F	170646678	QYLPJWUWDZCSAF-MRVPVSSYSA-N	270.320	2.823	0	50	CFAA	
CC[C@@H](Sc1nccn1-c1cc(C)cc(C)c1)C(N)=O	170620305	SOWXKVHSFPPFNB-CYBMUJFWSA-N	289.404	2.845	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)NCc2ccco2)c1C	19934147	MBGGXMLDEKBMOK-CYBMUJFWSA-N	273.332	2.980	0	50	CFAA	
O=Cc1cc(Br)cc(C(F)(F)F)c1O	2510735	NCOPDQCEVBJGNB-UHFFFAOYSA-N	269.016	2.986	0	50	CFAA	in-vitro
C[C@@H](CCN1C[C@H]2C[C@H](O)C[C@H]2C1)c1ccccc1	1800409658	JBCCSUJKNFYNJN-QMCVQRASSA-N	259.393	2.883	0	50	CFAA	
CCc1cc(C)c(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)o1	1615553143	GTBXAKUVBFBZHT-HUUCEWRRSA-N	284.359	2.505	0	50	CFAA	
FC(F)(F)[C@H]1C[C@@H](c2cccs2)Nc2ncnn21	13130965	QTSQGBZGPXVIEG-POYBYMJQSA-N	274.271	3.000	0	50	CFAA	
COc1ccc(C)cc1NC(=O)c1c(C)noc1C	5701337	KJUHHRFMEMVGJA-UHFFFAOYSA-N	260.293	2.861	0	50	CFAA	
CC(C)NC(=O)CS[C@@H]1CCc2ccccc2N=C1O	12322076	YXGPKBDTXGMWGC-CYBMUJFWSA-N	292.404	2.847	0	50	CFAA	
CSc1nc2c(Cl)cc(Cl)cc2c(=O)n1C	15107591	AVPHQBFOLWKBLB-UHFFFAOYSA-N	275.160	2.962	0	50	CFAA	
Cc1cc(C)c(-c2nc(-c3ccsc3)no2)c(=O)[nH]1	19771177	UICKEYKVXXHIRA-UHFFFAOYSA-N	273.317	2.770	0	50	CFAA	
Cn1cc([C@H]2OCC[C@@H]2CNc2ncccc2Cl)cn1	1857530552	TZVAIZRMNHYXCW-MFKMUULPSA-N	292.770	2.658	0	50	CFAA	
Cc1ccc(C=CCC(=O)N2CCC(C(=O)O)CC2)cc1	1857532465	VXYYQZZORDSCQR-UHFFFAOYSA-N	287.359	2.722	0	50	CFAA	
COc1cnccc1N1CCC(OCc2cccnc2)CC1	1857681569	GILKCCYKYZMVFN-UHFFFAOYSA-N	299.374	2.671	0	50	CFAA	
C[C@@H](Nc1nc(C2CC2)ns1)c1nnc2n1CCCC2	301945256	AWGDRPIGTOBYGZ-MRVPVSSYSA-N	290.396	2.516	0	50	CFAA	
Nc1nnc(-c2cccc(Br)c2)s1	509245	GQKBSBAYTFZMIR-UHFFFAOYSA-N	256.128	2.550	0	50	CFAA	in-vitro
Cc1nnc([C@H](C)N2CCO[C@H](C3CCCCC3)C2)o1	329443329	NLLYSEMHCJCDJH-FZMZJTMJSA-N	279.384	2.720	0	50	CFAA	
CC[C@H](Oc1ccccc1OC)C(=O)NC1CCCC1	8050708	JPGZTWHHNUAQNA-ZDUSSCGKSA-N	277.364	2.911	0	50	CFAA	
C=Cc1ccc(C(=O)Nc2ccc3nc(C)nn3c2)cc1	438760206	VOSMSRACWFXPKX-UHFFFAOYSA-N	278.315	2.933	0	50	CFAA	
Cc1nc(-c2ccccc2)ccc1C(=O)NCC(C)(C)N	237701615	IJTFJKWUPIUGIF-UHFFFAOYSA-N	283.375	2.524	0	50	CFAA	
CC(C)c1ncsc1C(=O)NCCN1CCC[C@H](C)C1	448708754	OMGDFRTVXXIGQH-LBPRGKRZSA-N	295.452	2.728	0	50	CFAA	
CC1(C)CC(C(=O)NC2CCN(c3nccs3)CC2)C1	376052554	BGSGSWWCMLMNQW-UHFFFAOYSA-N	293.436	2.664	0	50	CFAA	
COc1cc(C)c(CN2CCC[C@]3(CCCO3)C2)cn1	1875281771	WFQFZSABQVQAEM-INIZCTEOSA-N	276.380	2.544	0	50	CFAA	
Cn1ncc(-c2noc(C(C)(C)Cc3ccccc3)n2)c1N	924165999	YFEZGFTVBFKEQR-UHFFFAOYSA-N	297.362	2.573	0	50	CFAA	
CCn1ncnc1CNCc1ccc2sccc2c1	639190398	ZRCIYVDYMCUVPS-UHFFFAOYSA-N	272.377	2.803	0	50	CFAA	
CC[C@@H]1CC[C@H](C)N(C(=O)c2ccc3nn[nH]c3c2)C1	334759934	AQMDMZPLIDTXMB-WDEREUQCSA-N	272.352	2.609	0	50	CFAA	
Cc1ccc(F)c([C@H](CO)NC(=O)OC(C)(C)C)c1	146686238	GCUYNLOOYCCYNL-LBPRGKRZSA-N	269.316	2.692	0	50	CFAA	
OC[C@H](C[C@H]1CCCO1)N[C@@H]1CCCc2sccc21	886666658	XLNCOLOQBWUVMM-OUCADQQQSA-N	281.421	2.645	0	50	CFAA	
CCOC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1	393391	TZVHOOXQJOPOCL-UONOGXRCSA-N	275.348	2.538	0	50	CFAA	
Cc1c(NC(=O)[C@@H]2CNC(C)(C)C2)cnn1C1CCCC1	2325848397	FFKNYACHMUHBMU-LBPRGKRZSA-N	290.411	2.633	0	50	CFAA	
Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1	215674455	ANMJVFKRCBKCFN-UHFFFAOYSA-N	260.268	2.895	0	50	CFAA	
O=C(NCCc1ccnn1-c1ccccc1)c1ccccc1	1439359202	JHDXCPZFDLEMIC-UHFFFAOYSA-N	291.354	2.845	0	50	CFAA	
CCOC(=O)C1CCN([C@H]2CCC[C@@H](C)C2)CC1	279875	VKDBEGHCCOXYLD-OCCSQVGLSA-N	253.386	2.840	0	50	CFAA	
C[C@H](Cc1ccccc1)NC(=O)c1ccccc1O	329706	LYZLAAGMRAWVJI-GFCCVEGCSA-N	255.317	2.753	0	50	CFAA	
O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O	403496	ISPVACVJFUIDPD-UHFFFAOYSA-N	281.670	2.827	0	50	CFAA	in-vitro
CC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCC3	4027214	VENCPYMMFDTSEL-SNVBAGLBSA-N	272.300	2.638	0	50	CFAA	biogenic
Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1	4240011	GMLISZLBSUORER-UHFFFAOYSA-N	270.376	2.967	0	50	CFAA	
CC(C)C(=O)NCCc1nc(-c2ccccc2Cl)no1	4502205	FAWKYGSNKQCVAR-UHFFFAOYSA-N	293.754	2.705	0	50	CFAA	
Cc1nc(NC2CCCCC2)[nH]c(=O)c1Br	4949740	DQOWPMUBCYNTOQ-UHFFFAOYSA-N	286.173	2.585	0	50	CFAA	
CCCCS(=O)(=O)Nc1ccc(OC)cc1C	6700003	POQXPPDUNTZJBE-UHFFFAOYSA-N	257.355	2.545	0	50	CFAA	
O=C1N[C@@H](Cc2ccccc2)C(=O)N1CC(C1CC1)C1CC1	348916937	GTDOJGCHKNOJOY-INIZCTEOSA-N	298.386	2.586	0	50	CFAA	
Cc1cccc(CNC(=O)[C@@H]2[C@H]3CN(C4CCCC4)C[C@H]32)c1	102663786	LZENUEKTXHUYIS-PIIMJCKOSA-N	298.430	2.732	0	50	CFAA	
O=C(O)c1ccc(CNCCc2ccccc2F)cc1	10475174	ZBCJUZGHOHZIPN-UHFFFAOYSA-N	273.307	2.856	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)o1	8023875	RCPAZFIDEJTUGU-UHFFFAOYSA-N	284.359	2.859	0	50	CFAA	
Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCC2	100631530	QTCGYVCVHYRQGX-UHFFFAOYSA-N	269.279	2.730	0	50	CFAA	
Cn1ccnc1-c1nc2c(cnn2C2CCCCC2)[nH]1	102150517	JECJZBQCJIRFJE-UHFFFAOYSA-N	270.340	2.665	0	50	CFAA	
CNC(=O)c1ccc(CN2CCC[C@@H]2c2cccnc2)cc1	346974323	OVOPHQJEHILXCK-QGZVFWFLSA-N	295.386	2.778	0	50	CFAA	
O=C(c1cc(Cl)sc1Cl)N1CCC[C@@H]1CO	154019187	INTPYOOPVFYWPR-ZCFIWIBFSA-N	280.176	2.652	0	50	CFAA	
Cc1c(CN2CCO[C@@H](CCCC(C)C)C2)cnn1C	20351880	IPPLGOZSWKNVBO-INIZCTEOSA-N	279.428	2.756	0	50	CFAA	
O=C(O)c1coc(NCc2coc(-c3ccccc3)n2)n1	1506415739	ZZBFOTCCGUBLPO-UHFFFAOYSA-N	285.259	2.640	0	50	CFAA	
Cc1cc(CNC(=O)c2ccc3c(c2)CCCC3)on1	68963924	UKRAOYYDYZEQTL-UHFFFAOYSA-N	270.332	2.792	0	50	CFAA	
Cc1ccccc1CCC(=O)NCC[C@@H]1CCCN(C)C1	67725853	OLTVASPHEKQQNK-INIZCTEOSA-N	288.435	2.776	0	50	CFAA	
OCC[C@@H]1CCc2ccccc2N1Cc1ccncc1F	425482435	GXBNLAMRIICWCR-HNNXBMFYSA-N	286.350	2.925	0	50	CFAA	
C[C@H](c1ccsc1)c1nc([C@@H]2CCOC2)no1	120525744	SZPUDSDEJVBECV-RKDXNWHRSA-N	250.323	2.787	0	50	CFAA	
CC(C)(O)CCc1cccc(C(=O)NCc2ccccn2)c1	72447486	JSFODCISMWEXHF-UHFFFAOYSA-N	298.386	2.715	0	50	CFAA	
COc1cccc(-c2n[nH]c(-c3ccncc3)n2)c1	32616703	MBVNTTWPSBJUSW-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
CC(C)=C=CCCNS(=O)(=O)c1ccc(C)cc1	71773603	LSSMBRKXEAJPMI-UHFFFAOYSA-N	265.378	2.785	0	50	CFAA	
O=C(CCc1ccccn1)N[C@H]1CC[C@@H]2CCC[C@@H]21	77521780	GBRTVJDWDBAJGR-QEJZJMRPSA-N	258.365	2.709	0	50	CFAA	
COc1ccc([C@@H](O)CNC(=O)/C=C/c2ccccc2)cc1	31159895	QRFDENJATPJOKG-CRVDFBCUSA-N	297.354	2.558	0	50	CFAA	endogenous,in-man
Cc1ccccc1[C@@H](C)CC(=O)N1CC[C@](C)(C(=O)O)C1	237340184	SRGDVZCPHMNMQL-GUYCJALGSA-N	289.375	2.812	0	50	CFAA	
COc1ccccc1OC1CCN(C[C@@H]2CCOC2)CC1	72171678	NPPZQOLYJDIJKQ-AWEZNQCLSA-N	291.391	2.575	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1	238075496	OUOOKASSOMMUTF-AVGNSLFASA-N	293.750	2.519	0	50	CFAA	
COc1cc(F)c(CN2CC(c3ccncc3)C2)c(F)c1	72169935	NBACPJHWDLQKCM-UHFFFAOYSA-N	290.313	2.968	0	50	CFAA	
C[C@H]1N(C(=O)c2ccccc2OC2CC2)CCOC1(C)C	342593078	VVCINSBXVWMLEC-GFCCVEGCSA-N	289.375	2.867	0	50	CFAA	
Clc1cncc(Cl)c1CN1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12	426640322	ARXMKVKCPBQOOG-OGXIQJDLSA-N	298.217	2.571	0	50	CFAA	
Cc1ncnc(C[C@H]2COc3ccccc3C2)c1C	92076950	DJYOMLDAIKLWQI-ZDUSSCGKSA-N	254.333	2.887	0	50	CFAA	
COc1ccccc1-n1ncnc1-c1cc(C2CC2)n[nH]1	91770088	GAGZUHKJXIROGS-UHFFFAOYSA-N	281.319	2.543	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNC(=O)c3cc[nH]n3)[C@@H]1C2	252510007	YZZLWAGJWWHLSF-RYUDHWBXSA-N	259.353	2.522	0	50	CFAA	
O=C(O)[C@@H](O)c1c(Cl)cc(Cl)cc1OC(F)F	263622879	BQIQWHZIUICKNN-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
CC(C)N1CCC(CN2CC[C@@H](O)CC(C)(C)C2)CC1	828630075	TZAMVGUAAMYIEA-MRXNPFEDSA-N	282.472	2.590	0	50	CFAA	
CCc1ccc(Cn2nc(C)nc2[C@]2(C)CCCN2)cc1	823517664	WYQREDMRZNWJAR-KRWDZBQOSA-N	284.407	2.796	0	50	CFAA	
Cc1ccccc1S(=O)(=O)NCCCC[C@H]1CCCO1	825235301	DMDVIYWXJLJJLC-AWEZNQCLSA-N	297.420	2.623	0	50	CFAA	
COC(=O)c1cc(C)c(NC(C)=O)c(Br)c1	585672466	ZBRZZCHZXCOVCM-UHFFFAOYSA-N	286.125	2.503	0	50	CFAA	
CC(C)(O)Cn1ncnc1-c1ccc(C(F)(F)F)cc1	670448979	XFKMAFNFEYRWDZ-UHFFFAOYSA-N	285.269	2.735	0	50	CFAA	
CCc1nc(CNC(=O)C23CC(C(F)(F)F)(C2)C3)co1	863924873	PDTSITNZABACKV-UHFFFAOYSA-N	288.269	2.586	0	50	CFAA	
CCc1ccc(C(=O)NCc2csc(C3CC3)n2)[nH]1	1875280379	ANYPMUCDSQHCLM-UHFFFAOYSA-N	275.377	2.841	0	50	CFAA	
CCc1onc(C)c1CNc1cnn(-c2ccccc2)n1	1875283826	DHOPAPDAGZAICB-UHFFFAOYSA-N	283.335	2.738	0	50	CFAA	
c1cnc(Oc2ccccc2OC[C@H]2C[N@]2CC2CC2)nc1	1875381132	LETZZZJLZBNHLR-VLIAUNLRSA-N	297.358	2.742	0	50	CFAA	
C[C@@H]1CN(c2ncncc2Cl)CCN1C1CCCC1	952992950	DOIDBPMFNQGHAW-LLVKDONJSA-N	280.803	2.583	0	50	CFAA	
CCOc1ccc(C)cc1S(=O)(=O)N1CC=C[C@H]1CC	952971811	YBTZGWKVYNJEAX-CYBMUJFWSA-N	295.404	2.733	0	50	CFAA	
Cc1ocnc1-c1noc([C@@H]2CNCC23CCCCC3)n1	1775961434	ZVYKGLSERQIPCL-NSHDSACASA-N	288.351	2.670	0	50	CFAA	
CC(C)n1cnnc1C1CCN(Cc2nccs2)CC1	170073962	XMDCHXPDNRONHC-UHFFFAOYSA-N	291.424	2.695	0	50	CFAA	
O=C(Nc1ccncc1O)[C@@H]1SCCc2sccc21	170593637	LOUPIHJRLPXIKW-GFCCVEGCSA-N	292.385	2.818	0	50	CFAA	
Cc1nc(N(Cc2ccccc2)C2CC2)c2cnn(C)c2n1	170626376	NKDAIZVIHGRDDZ-UHFFFAOYSA-N	293.374	2.841	0	50	CFAA	
CC(=O)Nc1ccc(CN(CCO)c2ccccc2)cc1	170606998	DRPMXILTJJNVOO-UHFFFAOYSA-N	284.359	2.644	0	50	CFAA	
Cc1nc([C@@H](C)N(C)CCCOc2ccccc2)n[nH]1	408521514	XFMIEFODKJKZRI-GFCCVEGCSA-N	274.368	2.575	0	50	CFAA	
C[C@H](N[C@@H](C)[C@@H](O)Cc1ccccc1)c1ccco1	222112327	UGZQGNATNXPSAO-YDHLFZDLSA-N	259.349	2.922	0	50	CFAA	
C=CC(=O)N1Cc2ccccc2[C@@H](C(=O)OC(C)(C)C)C1	585140436	DLHKJBPGHWTXSJ-AWEZNQCLSA-N	287.359	2.640	0	50	CFAA	
CCCC[C@@H](c1cccnc1)N(C)C(=O)c1[nH]nnc1C	1506427617	ODZNDWVFMHIOHD-ZDUSSCGKSA-N	287.367	2.512	0	50	CFAA	
COc1ccc(/C=C/c2cc[n+](C)cc2)cc1OC	368172	MIWZONGVVDITPC-SNAWJCMRSA-N	256.325	2.699	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2ccncc2F)c1C	1529114993	WZYDGPRWXCIZFX-UHFFFAOYSA-N	276.315	2.696	0	50	CFAA	
Cn1nc2c(c1NC(=O)[C@H]1CCc3ccccc31)CSC2	1529151328	BIIJNOAYRLOFQG-LBPRGKRZSA-N	299.399	2.835	0	50	CFAA	
C[C@@H](Nc1ncccc1C(=O)N1CCCC1)c1cccnc1	1704280216	VKETYWLVDQPZOP-CYBMUJFWSA-N	296.374	2.886	0	50	CFAA	
CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	2568201	DMMVKJGUXXSORJ-ZDUSSCGKSA-N	263.337	2.711	0	50	CFAA	in-vitro
COC(=O)c1cnc(-c2ccccc2C(F)(F)F)n1C	1875290314	RRJVCHVCQGVNRI-UHFFFAOYSA-N	284.237	2.893	0	50	CFAA	
CC[C@@](NC(=O)C(C)C)(C(=O)O)c1ccc(Cl)cc1	261986370	CNFDFWCUMJRLJF-AWEZNQCLSA-N	283.755	2.802	0	50	CFAA	
Cc1ccc2[nH]c(CN3C[C@H]4C[C@@H](O)[C@H]4C3)c(C)c2c1	1772711841	KUGPDBWFBFGGQO-HACGYAERSA-N	270.376	2.597	0	50	CFAA	
CC(C)(O)c1c(C(F)(F)F)nnn1-c1ccccc1	5018029	OTSBIISYVIQTHK-UHFFFAOYSA-N	271.242	2.514	0	50	CFAA	
CC[C@@H](CC[C@@H](C)O)COC(=O)c1ccccc1C(=O)O	5922920	RYPQSGURZSTFSX-NEPJUHHUSA-N	294.347	2.729	0	50	CFAA	in-man
CCOc1cccc(C(=O)Nc2cccc(C(=O)NC)c2)c1	13630664	CYWBZLNDJHTNIL-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
c1ccc(N[C@@H]2CCCN(CCCn3cccn3)C2)cc1	15071212	VPKKREYOYBSJGW-QGZVFWFLSA-N	284.407	2.850	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)NCc1c(C)noc1C	169751127	VBIHDTRVGSDOFK-UHFFFAOYSA-N	294.738	2.883	0	50	CFAA	
CC[C@H](NC(=O)Cn1ncc2ccccc21)c1ccncc1	158178860	LBPDWHNSXSXMCC-HNNXBMFYSA-N	294.358	2.699	0	50	CFAA	
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1	1531693	GQIJYUMTOUBHSH-IJIVKGSJSA-N	271.316	2.607	0	50	CFAA	endogenous,in-man
C[C@H](CC(=O)N1CCCC[C@H]1C(=O)O)c1ccc(F)cc1	136520976	TWFZKFSQYMBOCX-RISCZKNCSA-N	293.338	2.785	0	50	CFAA	
Cc1nc2ccc(NC(=O)c3ccc4c(c3)CCC4)cn2n1	355393565	ZXTLDGOZHPPDNW-UHFFFAOYSA-N	292.342	2.779	0	50	CFAA	
COc1cc(C)c(CN2CCC[C@@]3(CCCO3)C2)cn1	1875281772	WFQFZSABQVQAEM-MRXNPFEDSA-N	276.380	2.544	0	50	CFAA	
COc1cc(CNC(=O)[C@@H]2C[C@H](C)CC(C)(C)C2)on1	585131244	PRDZEIPKBUUEJY-WDEREUQCSA-N	280.368	2.762	0	50	CFAA	
S=C(Nc1ccccc1)N1CCN2CCCC[C@H]2C1	1721977	MVYOIYBAGOCJGJ-AWEZNQCLSA-N	275.421	2.554	0	50	CFAA	
C[C@H](NC(=O)c1ccco1)c1ccc2c(c1)OCCO2	306509	KCAYJMSLURKCPC-JTQLQIEISA-N	273.288	2.542	0	50	CFAA	
COc1cc(C=O)ccc1OCCCN1CCCCC1	2845792	QVGJBXOVCZIUFL-UHFFFAOYSA-N	277.364	2.763	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	6730655	JWROTKAEAMMUNM-NWDGAFQWSA-N	279.311	2.964	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCCCC1	12380382	PTNUSDLSCZDFEJ-GFCCVEGCSA-N	265.328	2.996	0	50	CFAA	
CCc1ccc([C@H]2COCCN2Cc2cc(C)no2)o1	265498681	MJVQMRURRDUARR-CQSZACIVSA-N	276.336	2.712	0	50	CFAA	
Cc1cc(C(=O)NCC[C@@H]2CCCOC2)cc(C)c1O	534666191	ACGFCSDYGZHZDI-ZDUSSCGKSA-N	277.364	2.556	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(NCC3(C4CC4)CCC3)N2C1	2325863422	JDPSEXPLTBMCBG-TZMCWYRMSA-N	261.413	2.626	0	50	CFAA	
C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1ccccc1	2325863531	MURAETKJBGIUMZ-IPYPFGDCSA-N	257.381	2.807	0	50	CFAA	
c1ccc2c(c1)CCN(c1cc(N3CCCC3)ncn1)C2	243454646	NFHDIVSYWBUCJW-UHFFFAOYSA-N	280.375	2.640	0	50	CFAA	
C[C@@H]1OCC[C@@H]1N[C@H]1CCO[C@H]1c1ccc(F)c(F)c1	245316703	KFESMGRJJXQKMO-BCZWGYKPSA-N	283.318	2.562	0	50	CFAA	
COc1ccc(CNC(=O)c2ccc(C)cc2)cc1	121156	CIAHIBOMLHLCNR-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	biogenic
CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1	198612	FEHCPEOQHAUSNA-UHFFFAOYSA-N	280.371	2.741	0	50	CFAA	
O=C1CCC(=O)N1CNc1ccc(Cl)c(Cl)c1	244145	BVGDNJFFPVLWNB-UHFFFAOYSA-N	273.119	2.512	0	50	CFAA	
CCC1=NN(C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)C1	352168	JKMSSVZBXNYDES-LBPRGKRZSA-N	286.253	2.549	0	50	CFAA	
CCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1	529224	HGJMHGUNZSEXON-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
COc1cc(OC)cc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c1	758958	NMEBYIBYZUPXFM-ULQDDVLXSA-N	291.391	2.660	0	50	CFAA	
C[C@@H]1CCCN(CCOCCOc2ccccc2F)C1	2822921	XBXOBEOHVSQKGU-CQSZACIVSA-N	281.371	2.953	0	50	CFAA	
COc1ccc(CNC(=O)c2cc(F)cc(F)c2)cc1	7969339	SLABXGAGJGCLAI-UHFFFAOYSA-N	277.270	2.903	0	50	CFAA	
Cc1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1	10369536	WHHYQWHFLNOKOG-UHFFFAOYSA-N	297.354	2.973	0	50	CFAA	
Oc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCC2	100822863	HPWYUCQZFSAOAA-UHFFFAOYSA-N	269.279	2.730	0	50	CFAA	
Oc1cc(-n2ccnc2-c2ccccn2)cc(F)c1F	65397562	KVKJNYBLJXSTQO-UHFFFAOYSA-N	273.242	2.918	0	50	CFAA	
C[C@H](O)c1cccc(-n2ccnc2-c2cccnc2)c1	65494321	CXEIDCVVHAABML-LBPRGKRZSA-N	265.316	2.988	0	50	CFAA	
CSc1cccc(CN2CCN(C)C(C)(C)C2)c1	215025509	FUESOBKYCDTVMJ-UHFFFAOYSA-N	264.438	2.935	0	50	CFAA	
CC(C)c1nc(CN2CCC[C@@H](c3nccn3C)C2)co1	215503028	PAFXKMALTSBQES-CYBMUJFWSA-N	288.395	2.911	0	50	CFAA	
Cn1ccnc1-c1cccc(NC(=O)c2ccco2)c1	363977081	TYHXKYMBECDFJP-UHFFFAOYSA-N	267.288	2.932	0	50	CFAA	
Cc1cc(C)n([C@H]2CCCN(C(=O)/C=C/c3ccc[nH]3)C2)n1	368924204	IPVVWQKRVYUCOE-WAVCKPEOSA-N	298.390	2.705	0	50	CFAA	
Cc1cc(=NC(=O)N2CCc3cccc(F)c3[C@@H]2C)[nH]o1	606475241	FUKVTDUYWUKAAS-JTQLQIEISA-N	289.310	2.695	0	50	CFAA	
COc1ccccc1OC1CN(C[C@@H](C)C(F)(F)F)C1	72125673	HOHXLHOOQZNCGF-SNVBAGLBSA-N	289.297	2.957	0	50	CFAA	
CCOc1ccc(CN(C)C[C@@H]2CCCCO2)cc1CO	215920476	YFLWAEYSNZNBQP-INIZCTEOSA-N	293.407	2.579	0	50	CFAA	
CC(C)n1nccc1C(=O)N1CC(C)(C)[C@@H]1C1CC1	334402591	ZRLBVMDBJLESPX-ZDUSSCGKSA-N	261.369	2.725	0	50	CFAA	
O=C(Nc1cncc(F)c1)N1C[C@H]2CCCC[C@H]2C1	334664065	MMUSDCXGAMXEJT-PHIMTYICSA-N	263.316	2.875	0	50	CFAA	
CC(=O)Nc1ccc([C@@H](C)Nc2cnn(C)c2)cc1	157362048	UIAOFRBPHLPDQQ-SNVBAGLBSA-N	258.325	2.552	0	50	CFAA	
O=C(NCc1ncccc1F)c1coc2ccccc12	157536412	QVSVVKIUAJXYSL-UHFFFAOYSA-N	270.263	2.897	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@H]3CCCCO3)CC2)c1	215850283	BZULCVHHOSDHPE-OAHLLOKOSA-N	273.376	2.755	0	50	CFAA	
CCN1CCC[C@H](CN2CC(Oc3ccccc3F)C2)C1	215363829	FLMJWJKXXCIOPE-AWEZNQCLSA-N	292.398	2.621	0	50	CFAA	
Cc1[nH]cnc1CN1CCCC[C@H]1c1ccccn1	215411333	NIIYEISGRIAUML-HNNXBMFYSA-N	256.353	2.840	0	50	CFAA	
Cn1cc([C@@H]2C[C@@H]2C(=O)OC[C@H]2C[C@H]3CC[C@H]2C3)cn1	241301098	LQITVFSOJWOBHL-QIRZIZBZSA-N	274.364	2.503	0	50	CFAA	
CCCc1cc(C(=O)NCCOCc2ccccc2)no1	77455167	UDIQGVLFVOLBRA-UHFFFAOYSA-N	288.347	2.574	0	50	CFAA	
Clc1ccccc1[C@@H]1CCCN1CCn1cncn1	242191409	XFHWMJWTOTYZRI-AWEZNQCLSA-N	276.771	2.769	0	50	CFAA	
CCCc1nc(-c2noc([C@@H]3CCCOC3)n2)co1	289178314	QYEDYWJXWCUNAL-SECBINFHSA-N	263.297	2.571	0	50	CFAA	
CN(C/C=C/c1ccccc1)C(=O)[C@H]1CC[C@@H](C(=O)O)C1	426658386	NFURWHVHMSBNCZ-YKHJJTLOSA-N	287.359	2.659	0	50	CFAA	
CNC[C@H]1CCN(C(=O)/C=C(\C)c2ccccc2Cl)C1	179017609	AFAYLSLFQRBWHD-CNELAYHGSA-N	292.810	2.811	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2c(C)nc(O)nc2O)cc1	426406333	RZEBOUKMYNLZPL-SNVBAGLBSA-N	274.320	2.961	0	50	CFAA	
Fc1ccc(OC[C@H]2CCCN(c3ccncn3)C2)cc1	92065996	ROBOXHWNGJFDCE-ZDUSSCGKSA-N	287.338	2.911	0	50	CFAA	
Cn1cncc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1	335185185	APTYJYCASFOMOH-AWEZNQCLSA-N	283.375	2.686	0	50	CFAA	
Cc1c(C(=O)N2CCC(F)(F)[C@@H](C)C2)cnn1C(C)C	335766199	AFAQGMDICCEBKD-JTQLQIEISA-N	285.338	2.890	0	50	CFAA	
c1cc(NC[C@@H]2CCN(C3CCCCC3)C2)ncn1	91535064	HVNNLFREMGZNPY-ZDUSSCGKSA-N	260.385	2.543	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CNC[C@H]2C[C@H]3C=C[C@H]2C3)cc1	606422352	SYRZWYRPHCBUAH-NXOAAHMSSA-N	287.403	2.537	0	50	CFAA	
CCOC(=O)c1cc(-c2cc[nH]n2)n2ccccc12	575407869	XZQRNDNSTSQUBK-UHFFFAOYSA-N	255.277	2.506	0	50	CFAA	
Cc1cnc(CN2CCOc3ccc(Cl)cc3C2)[nH]1	670435238	DPGWGAXDIZVTRP-UHFFFAOYSA-N	277.755	2.766	0	50	CFAA	
CC[C@H](c1cccnc1)n1cnc2ccc(OC)cc2c1=O	584889371	CVQJVDNPXHVFIU-MRXNPFEDSA-N	295.342	2.800	0	50	CFAA	
c1ccc(-c2csc(CCN[C@@H]3CCOC3)n2)cc1	584904015	NANXJRNSJNTNPC-CYBMUJFWSA-N	274.389	2.731	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)CC1(CO)CCC1	670472073	VFJWRQHEBNQKOQ-DUXPYHPUSA-N	263.356	2.933	0	50	CFAA	
Cc1cccc(C[C@@H](C)Nc2nc(C)ncc2C)n1	670469193	CLUAAPJSQMBMFK-GFCCVEGCSA-N	256.353	2.840	0	50	CFAA	
O=C(N[C@@H]1CO[C@H]1c1ccccc1)[C@]12CCC[C@@H]1C2(F)F	1875396544	LQCXFDYQZSHMRJ-OSFYFWSMSA-N	293.313	2.678	0	50	CFAA	
Cn1nc(C(=O)OCc2ccsn2)c2cc(F)ccc21	1875341574	YEERLZLRFVWXNE-UHFFFAOYSA-N	291.307	2.526	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)Nc1ccccc1	16578196	CLDMHQAUISEFJJ-UHFFFAOYSA-N	265.309	2.768	0	50	CFAA	
COc1cccc([C@H](C)C(=O)N2CC[C@H](c3cc[nH]n3)C2)c1	1775987543	UYDUMBKSQUCYHV-JSGCOSHPSA-N	299.374	2.538	0	50	CFAA	
Cc1nc2ccc(O)cc2cc1C(=O)N1O[C@H]2C=C[C@H]1CC2	1352587218	XNNQTYYCOPNXHO-JSGCOSHPSA-N	296.326	2.723	0	50	CFAA	
CNC(=O)Nc1cnc(N2CCCC[C@H]2C)c(C)c1	272634371	CAITUXPUHRQZLS-LLVKDONJSA-N	262.357	2.520	0	50	CFAA	
CCc1noc(C)c1NC(=O)[C@@H]1CCCO[C@@H]1CC	408474593	GDSISTAQSILXFL-ZYHUDNBSSA-N	266.341	2.689	0	50	CFAA	
CC(C)=CC(=O)NCCCC[C@H](C)NC(=O)C=C(C)C	408517841	XGZXTGRMPTXMKW-AWEZNQCLSA-N	280.412	2.710	0	50	CFAA	
Cc1occc1CN(C)[C@@H](c1ccccc1)c1nc[nH]n1	585116989	OLZHVKAFYFFYDG-HNNXBMFYSA-N	282.347	2.928	0	50	CFAA	
Cc1nc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cs1	189237219	UEYNRKNBJIAXDA-YPMHNXCESA-N	268.426	2.992	0	50	CFAA	
N[C@@H]1CCCN(C(=O)c2cc(F)c(Cl)cc2Cl)C1	191348544	DBVAZDKIRNJDIV-SSDOTTSWSA-N	291.153	2.696	0	50	CFAA	
CC(C)(C)OC(=O)CCC(=O)Nc1ncccc1Cl	191918530	XDINMKNCLKYTGY-UHFFFAOYSA-N	284.743	2.795	0	50	CFAA	
CSCC(=O)Nc1c(C)c(-c2ccccc2)nn1C	1506423538	FYIPBUYNUSHWHZ-UHFFFAOYSA-N	275.377	2.697	0	50	CFAA	
c1coc(CN2CCC(N3CCn4cccc4C3)CC2)c1	1506410091	JFFYPEWSTPDKDR-UHFFFAOYSA-N	285.391	2.561	0	50	CFAA	
Cc1cccc(-c2nccn2CC[C@H]2CCOC2)n1	1857717691	TXCNKWFJLFNCDQ-ZDUSSCGKSA-N	257.337	2.680	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N1C[C@H]2C[C@]2(C)C1	1775984483	VVQWALFXGOPQDB-IAQYHMDHSA-N	260.337	2.877	0	50	CFAA	
CCCN(CCC)C(=O)c1ccc(NC(C)=O)cc1	5430700	JKHXMLDHCZBRCA-UHFFFAOYSA-N	262.353	2.907	0	50	CFAA	
CCc1ccc(OCCSc2nnc(C)c(O)n2)cc1	16622734	ZUEVJIYSYGMOOU-UHFFFAOYSA-N	291.376	2.619	0	50	CFAA	
Cc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1	19850799	LRAIVZSSYJVWOC-GOSISDBHSA-N	266.388	2.990	0	50	CFAA	
Cc1cc([C@H]2CCCN2C(=O)c2ccn3nccc3c2)no1	1857733540	NTPHEGFPMIXWTH-OAHLLOKOSA-N	296.330	2.608	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)c(Cl)cc1F	128563162	CLFRCDJYFHRUDK-VIFPVBQESA-N	299.729	2.724	0	50	CFAA	
Cc1cc(=O)oc2cc(O[C@H](C)C(=O)O)c(Cl)cc12	95634	UBJGTVXAFAIJDS-SSDOTTSWSA-N	282.679	2.607	0	50	CFAA	in-vitro
Cc1noc([C@H](NC[C@@H]2CC=CCC2)C2CCOCC2)n1	328632474	RYBAXAYHYHHLCO-UKRRQHHQSA-N	291.395	2.792	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H](C)[C@H]1C[C@H]2CC[C@H]1O2	395337810	XMEGQIYUHAYDOV-SCFUHWHPSA-N	299.418	2.890	0	50	CFAA	
Cc1ccc(Cc2noc(C[C@@H]3CCCNCC3)n2)cc1	822701538	RFHVLEPUPBARPP-CQSZACIVSA-N	285.391	2.901	0	50	CFAA	
CC(C)CNC(=O)[C@H](C)Oc1ccccc1Cl	12382266	QMNUTSJIDCUZOX-JTQLQIEISA-N	255.745	2.880	0	50	CFAA	
O=C(O)CC1CCC(N[C@H]2COc3ccccc32)CC1	902200029	GWTTYRDKXKPHHC-YIZWMMSDSA-N	275.348	2.743	0	50	CFAA	
CCOC(=O)C[C@H](N)c1ccc(OC)c2ccccc12	4991136	IPVWOPHFISNMMO-AWEZNQCLSA-N	273.332	2.801	0	50	CFAA	
Cc1ccnc(N2N=C(c3ccccc3)[C@@H](C)C2=O)c1	128149762	SEJDIWUCHMEULI-GFCCVEGCSA-N	265.316	2.777	0	50	CFAA	
COc1cc(CN2CCCC[C@@H]2[C@H](C)N)ccc1C	261950877	FYCOWUFFGMNIPM-DZGCQCFKSA-N	262.397	2.705	0	50	CFAA	
CS[C@H](C)C(=O)NCCCOC1CCCCC1	43006965	HITZXCWNEUWNKF-LLVKDONJSA-N	259.415	2.594	0	50	CFAA	
C[C@@H]1CCN[C@H]1CNC(=O)c1cc2ccc(Cl)cc2[nH]1	2325769034	BHRTWJCXAHKDKZ-OTYXRUKQSA-N	291.782	2.549	0	50	CFAA	
COc1ccc2ccccc2c1[C@H](O)c1nccn1C	143573	YEHUPQKRHHAPKB-HNNXBMFYSA-N	268.316	2.664	0	50	CFAA	
COc1c(C)cc(Nc2nnc([C@@H](C)N)s2)cc1C	2356137984	DGFFDYFWLCNMOB-SECBINFHSA-N	278.381	2.927	0	50	CFAA	
CCn1c(S)nnc1COc1ccc(F)cc1Cl	2526646	OIZMNXGLWAGLHD-UHFFFAOYSA-N	287.747	2.958	0	50	CFAA	
CCc1c(C)sc(NC(=O)C(C)(C)C)c1C(N)=O	2744362	BNTZCNCCTJBPMX-UHFFFAOYSA-N	268.382	2.702	0	50	CFAA	
N[C@@H](CC(=O)O)c1ccc(Cl)cc1Br	3678214	BPVQMXJMOFAXKP-QMMMGPOBSA-N	278.533	2.577	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Nc1cccc(C)n1	6715539	COVWYRNRZCKAKP-UHFFFAOYSA-N	285.303	2.821	0	50	CFAA	
CCCCCC[C@H]1C[C@@H](CCc2nnc(S)[nH]2)C(=O)O1	8691543	SRSOEBVNNJDAKO-MNOVXSKESA-N	297.424	2.928	0	50	CFAA	
c1ccc(-c2ccccc2OCCN2CCNCC2)cc1	20272606	NWZRIYUTUFNGHT-UHFFFAOYSA-N	282.387	2.638	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCCCNCCN	20118668	GGBSNMSACQWJFC-CYBMUJFWSA-N	250.386	2.517	0	50	CFAA	
CO[C@@H](CNC(=O)N1CCc2ccccc21)C(C)(C)C	252536820	JQDBVACQGGOJJB-AWEZNQCLSA-N	276.380	2.820	0	50	CFAA	
CCc1nc(C)c(-c2nc3ccc(C(=O)O)cc3[nH]2)[nH]1	63844483	AODRUCHNPHFCQQ-UHFFFAOYSA-N	270.292	2.522	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)Nc1ccc2nc(S)[nH]c2c1	121731400	MXONLIVJJXQAGF-MRVPVSSYSA-N	261.350	2.836	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC([C@@H](O)c2ccccn2)CC1	35287593	ZBGSOLUUAGLZRE-CQSZACIVSA-N	292.379	2.762	0	50	CFAA	
CC(C)N(C)c1ccccc1NS(=O)(=O)c1ccoc1	253418933	AZZHQLSBSZXUPB-UHFFFAOYSA-N	294.376	2.925	0	50	CFAA	
COc1cc(Cl)cc(C(=O)N(C)CCC(C)(C)O)c1	71416384	DXUYOAIEJXTYCR-UHFFFAOYSA-N	285.771	2.582	0	50	CFAA	
CCc1ncsc1NC(=O)Cc1sc(S)nc1C	132292592	PRXUKNBWWIBSMR-UHFFFAOYSA-N	299.446	2.940	0	50	CFAA	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CCC1	237657905	XKPXPCYKRSMGJF-HIFRSBDPSA-N	287.359	2.983	0	50	CFAA	
C[C@H](NC(=O)N1c2ccccc2C[C@H]1C)[C@H]1CCCO1	242048160	VTJFGPIHXSMJLF-TYNCELHUSA-N	274.364	2.715	0	50	CFAA	
CN(C)CCC1CCN(C(=O)N[C@@H]2CCCC2(C)C)CC1	174985593	QOZNUVONWFANIW-OAHLLOKOSA-N	295.471	2.938	0	50	CFAA	
CCc1ccc(CC(=O)N2CC3(CCC3)[C@@H]2C2CC2)nc1	615038475	UAUFXBVSDBBIEO-KRWDZBQOSA-N	284.403	2.978	0	50	CFAA	
CCc1c(C)sc2ncn([C@H](CO)[C@@H](C)CC)c(=O)c12	43016888	SXYCZCLMDXPECN-JOYOIKCWSA-N	294.420	2.908	0	50	CFAA	
COC(=O)c1ccc(Br)c2ncccc12	44713454	CSGDGTYOZTXOBR-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1ccsc1	222545745	SMVVOXUQQRNBRG-KGLIPLIRSA-N	295.404	2.618	0	50	CFAA	
COc1cc(C(=O)O)cc(C(=O)NCC2(C(C)C)CC2)c1	426478955	PBKGWKFQZVJGAB-UHFFFAOYSA-N	291.347	2.559	0	50	CFAA	
CC[C@H](Cn1ccnc1)NC(=O)c1ccn(C(C)(C)C)c1	223029581	YUTSWZSLPBZMSK-CQSZACIVSA-N	288.395	2.648	0	50	CFAA	
CSCc1noc(-c2cc(CC(C)C)no2)n1	96133767	MXBPXHWRJIGCEZ-UHFFFAOYSA-N	253.327	2.786	0	50	CFAA	
COc1ccc(Cc2cnc([C@H]3CCCN3)o2)cc1	96032191	ZVNZTCUFOOKOJV-CQSZACIVSA-N	258.321	2.699	0	50	CFAA	
Cn1cncc1CNC[C@H]1CCCO[C@@H]1c1ccccc1	237933713	DOPMFMAZTXDLFD-NVXWUHKLSA-N	285.391	2.678	0	50	CFAA	
Cc1cc(C)c(CNc2nc(C)nc3c2CCCC3)c(O)n1	267967807	MSPWTTDRPLVPDY-UHFFFAOYSA-N	298.390	2.993	0	50	CFAA	
C[C@@H]1c2cccn2CCN1C(=O)[C@H]1C[C@H]2CC[C@H]1C2	248500700	VANYSLXLZYNZOE-RFGFWPKPSA-N	258.365	2.828	0	50	CFAA	
Cc1ccc(C)n1CCC(=O)Nc1nc(-c2ccco2)n[nH]1	604419310	PMIFXIFMIWUIEL-UHFFFAOYSA-N	299.334	2.512	0	50	CFAA	
Cc1c(CNC(=O)CCc2cn[nH]c2)oc2ccccc12	629961652	ONPIJUFCDXYYLY-UHFFFAOYSA-N	283.331	2.713	0	50	CFAA	
CC[C@H](NC(=O)CCn1ccnc1C)c1cc(C)ccn1	299797454	ARURXXCDXABQFL-AWEZNQCLSA-N	286.379	2.553	0	50	CFAA	
COCCOc1cc(Br)cnc1Cl	390824303	LFCBXDMRHCRDIG-UHFFFAOYSA-N	266.522	2.523	0	50	CFAA	
CC[C@@H](NC(=O)CCc1cccn1C)c1ccncc1	584898458	NOUQIBVRSYPQPR-OAHLLOKOSA-N	271.364	2.620	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)CC[C@@H]1CC1(F)F	670439324	LNJVLJCHSBLYFU-GFCCVEGCSA-N	271.355	2.936	0	50	CFAA	
COc1ccc(C(=O)N[C@H](C)C2=CCCCC2)cn1	670461403	VJXWIOYZKQHZKB-LLVKDONJSA-N	260.337	2.709	0	50	CFAA	
CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1C(=O)O	66054360	JUHGLODVLUZCDX-UHFFFAOYSA-N	290.241	2.783	0	50	CFAA	in-vitro
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	245227330	BZMMBPZFUAQIOD-XNBXPENISA-N	279.380	2.523	0	50	CFAA	
c1nc(NC[C@@H]2CCOC2)cc(C2CCCCC2)n1	1775999493	SGPOWQLGPYLRFT-LBPRGKRZSA-N	261.369	2.973	0	50	CFAA	
Cc1ncc(NC(=O)NCC2CC2)cc1Br	1186579913	CPTXUZHJXCBXSQ-UHFFFAOYSA-N	284.157	2.684	0	50	CFAA	
Cc1cc(C2(C(=O)O)CC2)ccc1Br	84595037	QOGZYPQBUSUONK-UHFFFAOYSA-N	255.111	2.874	0	50	CFAA	in-vitro
O=C(O)Cc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1	95495639	PBESKXBTMHDEDJ-UHFFFAOYSA-N	274.247	2.818	0	50	CFAA	in-vitro
CCc1ncsc1NC(=O)c1cnn(CC2CC2)c1	632021375	GXFRIRZZAMYRBW-UHFFFAOYSA-N	276.365	2.564	0	50	CFAA	
O=C(N[C@H](CC1CC1)C(=O)O)c1cc2cscc2s1	694404447	IROCYPXUVAACQJ-SECBINFHSA-N	295.385	2.946	0	50	CFAA	
COc1ccc(Cc2noc(C(C)(C)OC)n2)cc1	170608360	XYCDKEQWRZQYLE-UHFFFAOYSA-N	262.309	2.551	0	50	CFAA	
Cc1ccc(-n2cccn2)cc1NC(=O)c1cscn1	170608545	GJXYNTQVVKQPGR-UHFFFAOYSA-N	284.344	2.890	0	50	CFAA	
CC1(C)[C@@H](c2ccccc2)CCN1C(=O)[C@@H]1CCCNC1	638594729	BPCJQKBKRVEDNR-HZPDHXFCSA-N	286.419	2.781	0	50	CFAA	
c1ccc2c(c1)CC[C@H]2Cc1nc([C@H]2CCCN2)no1	647149707	QDHCWYGNJBDYRI-GXTWGEPZSA-N	269.348	2.767	0	50	CFAA	
C[C@H](NCc1nc(C2CC2)nn1C)C1CCCCC1	566170187	LYWSGYFTYVRVOW-NSHDSACASA-N	262.401	2.751	0	50	CFAA	
Cc1cc(C)c(NC(=O)c2cc(N(C)C)ccn2)cc1CO	195577467	KVNWDFSSUPXFPC-UHFFFAOYSA-N	299.374	2.509	0	50	CFAA	
Cc1ccccc1[C@@H](O)CN1CCC[C@@H](c2ncc[nH]2)C1	749846459	ZPYSPNRHKUIHBR-ZBFHGGJFSA-N	285.391	2.631	0	50	CFAA	
O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1F	455961	RYZWAZWAURKHIN-BQYQJAHWSA-N	290.319	2.945	0	50	CFAA	
Cc1cc(N2CCNCC2)nc2c(C)c(Cl)ccc12	758113	BOWYYNJFWHJSSB-UHFFFAOYSA-N	275.783	2.915	0	50	CFAA	
Cn1c(SCCC(C)(C)C)nnc1-c1cnccn1	126312582	PNMBJVNVNCLIEV-UHFFFAOYSA-N	277.397	2.800	0	50	CFAA	
COc1ccc(Cl)c(-c2cc(C(=O)O)on2)c1	258263321	BHZXAFMZLYYMMJ-UHFFFAOYSA-N	253.641	2.702	0	50	CFAA	
COC[C@@H](CNC(=O)Cc1sc(C)cc1C)C(C)C	1615038847	SGYRLGWJIYTYBF-CYBMUJFWSA-N	283.437	2.942	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)c1cc(-c3ccccc3)on1)C2	1772815903	BURUBXYEOQZIJO-MLGOLLRUSA-N	268.316	2.824	0	50	CFAA	
Cc1cccc(-c2nnc3n2CCSCC3)c1C	1772807949	WSILCWGZLPSEBC-UHFFFAOYSA-N	259.378	2.851	0	50	CFAA	
Cc1c(C=O)c(C(=O)O)c(C)n1Cc1ccccc1	5137975	KXMDXQSFUWRILU-UHFFFAOYSA-N	257.289	2.664	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1Cl)NC1=NCCS1	13329833	HYIDNQJKISNZIK-UHFFFAOYSA-N	289.187	2.755	0	50	CFAA	
CC(=O)c1cc2c3c(c(=O)oc2c(C)c1O)CCCC3	13686323	KJYWUOJIIIMIQB-UHFFFAOYSA-N	272.300	2.888	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)NC(C)(C)COCc2ccccc2)O1	225598187	PHJBLYFPCHNGET-ZFWWWQNUSA-N	291.391	2.666	0	50	CFAA	
Cc1sc2nc(-c3nccs3)[nH]c(=O)c2c1C	225746367	KYAMHOCYSOZJDO-UHFFFAOYSA-N	263.347	2.725	0	50	CFAA	
C[C@H](Cc1ccc(F)cc1Cl)NCC(=O)NCC1CC1	421841532	KTVNDDLNYVFXJE-SNVBAGLBSA-N	298.789	2.526	0	50	CFAA	
COC(=O)C1(N(C(=O)c2ccc(Cl)o2)C2CC2)CCC1	585125056	FLMDTWIDSPUQCQ-UHFFFAOYSA-N	297.738	2.633	0	50	CFAA	
CCc1nc(CNc2ccc(Cc3nc(C)no3)cc2)no1	901453947	YVVUVVAXSDMFCU-UHFFFAOYSA-N	299.334	2.526	0	50	CFAA	
Cc1conc1COc1ccc([C@@H]2CCCN2)cc1	905615638	KHMFFEVVWCNSJS-AWEZNQCLSA-N	258.321	2.987	0	50	CFAA	
Cc1cc(OC[C@@H](O)CN[C@H](C)C2CC2)ccc1Cl	32597615	FFPIEKXCBNEKRO-YPMHNXCESA-N	283.799	2.776	0	50	CFAA	
Cc1nccc(=N[C@@H](C)COc2c(C)cccc2C)[nH]1	360975158	RNIGOQIGFRLSDH-ZDUSSCGKSA-N	271.364	2.703	0	50	CFAA	
C[C@H]1CCCC[C@H]1C(=O)Nc1ccnc(C(=O)O)c1	714391578	MBJSAIXWAHZJJU-GXSJLCMTSA-N	262.309	2.545	0	50	CFAA	
Cc1csc(CN(C)Cc2ccc(CC(=O)O)cc2)n1	388607949	XHOQERCMEVCGPY-UHFFFAOYSA-N	290.388	2.711	0	50	CFAA	
Cc1cccc(-n2nc(C)c3c(C)cc(=O)oc32)c1	1077535	BGAJQMDOSDHIJA-UHFFFAOYSA-N	254.289	2.904	0	50	CFAA	
COc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1	2870166	WBPROINNJWMKKQ-UHFFFAOYSA-N	285.343	2.812	0	50	CFAA	biogenic
Cc1nc(N2CCc3ccccc3CC2)c2[nH]ccc2n1	2100543068	LDVNKMSRHYNBCU-UHFFFAOYSA-N	278.359	2.872	0	50	CFAA	
CO[C@H]1COC[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl	290646645	ILIXLBNJHNFGLM-IUCAKERBSA-N	296.676	2.580	0	50	CFAA	
C[C@@H]1CCN[C@@H]1CNC(=O)c1cc2ccc(Cl)cc2[nH]1	2325769036	BHRTWJCXAHKDKZ-YMTOWFKASA-N	291.782	2.549	0	50	CFAA	
CCCC[C@](C)(CO)NC(=O)Nc1c[nH]c2nccc-2c1	1434749210	PZQFQNASSIQYNL-OAHLLOKOSA-N	290.367	2.577	0	50	CFAA	
CC[C@@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1	41000	GHIYMSVUXQLJSA-WCQYABFASA-N	282.796	2.682	0	50	CFAA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@@]3(C)NC(N)=O	218529	GOHHMTZBLUWLEP-OAHLLOKOSA-N	257.337	2.696	0	50	CFAA	
CCOC(=O)c1ccc(N2C(=O)C[C@](C)(CC)C2=O)cc1	312849	IIFRXWDWVQCQIJ-INIZCTEOSA-N	289.331	2.543	0	50	CFAA	
Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1	2385953	KAHQBNUMNOJEPZ-ZDUSSCGKSA-N	293.363	2.906	0	50	CFAA	
Cc1ccoc1C(=O)NC(=S)Nc1ccccc1F	2532389	AQRCDOQDDBGXIU-UHFFFAOYSA-N	278.308	2.854	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3c(c2)OCO3)c1	2581019	HDZYSLBSWPPUJY-UHFFFAOYSA-N	256.257	2.709	0	50	CFAA	
CCCn1c(C)nnc1SCC(=O)NC1CCCCC1	6698272	CSEYMEUJHGTXJP-UHFFFAOYSA-N	296.440	2.538	0	50	CFAA	
CCOc1ccc(CNCCCN(C)C)cc1Cl	10435610	JVWVKXSNEZYITR-UHFFFAOYSA-N	270.804	2.780	0	50	CFAA	
CC(C)C[C@@H]1COCCN1C(=O)CO[C@@H]1CCCC[C@@H]1C	225428276	XDUABCLQSOHCSV-ARFHVFGLSA-N	297.439	2.855	0	50	CFAA	
Cc1cccc2c1C(=O)N[C@H](C1=Cc3ccccc3OC1)N2	225511869	YBEAHKKGSYGQCS-QGZVFWFLSA-N	292.338	2.952	0	50	CFAA	
c1ccc(NCCNC[C@@H]2CCCN3CCCC[C@H]23)cc1	55074686	CAISHGLDTJLOKC-FUHWJXTLSA-N	287.451	2.953	0	50	CFAA	
CCn1cnnc1CN(C)Cc1cc2ccccc2o1	20118475	MWBRIRDOVURIAF-UHFFFAOYSA-N	270.336	2.676	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)C[C@@H]1CCc2ccccc21	115711335	JGWDXZMSPKJQMQ-AWEZNQCLSA-N	283.375	2.763	0	50	CFAA	
CCn1cc(NC(=O)C[C@H]2CCOc3ccccc32)cn1	117618957	PARQDAHLEXSOQD-GFCCVEGCSA-N	285.347	2.798	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)N(C)CCn1cccn1	65370533	ONAWQUBYNBKPTH-UHFFFAOYSA-N	292.408	2.544	0	50	CFAA	
C[C@@H]1CCc2cc(Br)ccc2NC1=O	115926408	ORUCIAJTPNJWAF-SSDOTTSWSA-N	254.127	2.970	0	50	CFAA	
C[C@H]1CN2CCCC[C@H]2CN1Cc1ccnc(Cl)c1	252517362	GPMYXZOTTKBVSX-JSGCOSHPSA-N	279.815	2.794	0	50	CFAA	
Cc1ccc(-n2nc(C)nc2[C@@H](O)C(C)C)c(C)c1	65382597	LAJLQEPCFVSBDK-AWEZNQCLSA-N	259.353	2.882	0	50	CFAA	
Cc1c(Br)c(C(=O)Nc2ccccc2)nn1C	370944	VMZHPXZYGYMLGY-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
Cc1ccc(C)n1-c1ncc(Br)cn1	3884363	XYZFEPXCFRSNPT-UHFFFAOYSA-N	252.115	2.647	0	50	CFAA	
O=C(NCc1ccccc1)[C@H]1CC(c2ccc(F)cc2)=NO1	5029872	NNEYIMQMZCTDGA-MRXNPFEDSA-N	298.317	2.635	0	50	CFAA	
Cc1ccc(-c2ncnc3nc[nH]c23)c(-n2cccn2)c1	32587148	KQVHUHCFQJJCNF-UHFFFAOYSA-N	276.303	2.514	0	50	CFAA	
OC1=N[C@@]2(CCCN(C[C@@H]3C[C@H]3c3ccccc3)C2)C(O)=N1	329793303	FQQIXBGICPQBCR-GRDNDAEWSA-N	299.374	2.509	0	50	CFAA	
Cc1ccc(Cc2nc(-c3ccc4c(c3)CCO4)no2)cn1	154810013	JWPOLTWANTZUFQ-UHFFFAOYSA-N	293.326	2.966	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C(C)(C)CN)C1	237543389	JUUSCICTLGVEII-UONOGXRCSA-N	274.408	2.684	0	50	CFAA	
COC(=O)[C@@H](C)N[C@@H](C)c1nc2ccccc2n1C(C)C	132486641	RDJWTKGIAIYXST-NWDGAFQWSA-N	289.379	2.829	0	50	CFAA	
Cc1cc(C(=O)N2[C@H](C)CC[C@H]2C)c2c(C)n[nH]c2n1	336586010	ZCXVPAKQSRFOCF-NXEZZACHSA-N	272.352	2.588	0	50	CFAA	
CS[C@H](C)CCN1CCC(c2ccn[nH]2)CC1	216311398	OBSGUDXQSSSMSZ-LLVKDONJSA-N	253.415	2.731	0	50	CFAA	
NC(=O)c1ccc(CCOc2ccc(F)cc2)cc1	82092040	WPCJOBBLNUSKKE-UHFFFAOYSA-N	259.280	2.546	0	50	CFAA	
CC[C@H](C)[C@H](C)N[C@H]1CCN(c2ccccc2)C1=O	246018539	KLUDHUUYDSZNDM-YDHLFZDLSA-N	260.381	2.816	0	50	CFAA	
Cc1cc2cccc(C(=O)N[C@H]3C[C@@H]4OCC[C@H]34)c2o1	223837667	QQERUPYWHVXPAQ-XBFCOCLRSA-N	271.316	2.648	0	50	CFAA	
C[C@@H](NC(=O)N1CCC(F)CC1)c1ccccc1	426641607	WQMBOLVLQYMBMR-LLVKDONJSA-N	250.317	2.891	0	50	CFAA	
O=C(NCCCc1ccncc1)[C@H]1CCc2ccccc2C1	221224088	NZAIXAWCMPILQJ-SFHVURJKSA-N	294.398	2.936	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)CCc2c(C)n[nH]c2C)c1	426544394	NSVUJZYKMCRRDO-CYBMUJFWSA-N	286.423	2.835	0	50	CFAA	
CC1=CCN(C(=O)c2ccc3c(c2)C[C@@H](C)O3)CC1	426403785	UNBAHCRRPJBABI-GFCCVEGCSA-N	257.333	2.802	0	50	CFAA	
CSc1ccsc1C(=O)Nc1ncccc1O	180997899	OWMFTDASHUHOSQ-UHFFFAOYSA-N	266.347	2.823	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCc1cncn1C1CC1	91487140	XESVKVSRTXESNJ-CQSZACIVSA-N	295.386	2.954	0	50	CFAA	
CSc1cccc([C@H](C(=O)O)N(C)Cc2ccon2)c1	95370240	CPLYEDAUPFVKEP-CYBMUJFWSA-N	292.360	2.654	0	50	CFAA	
Cc1ccccc1N1CCC(N2C[C@H](C3CC3)[C@@H](N)C2)CC1	91593152	SVMAZJRJXHOCRC-MSOLQXFVSA-N	299.462	2.633	0	50	CFAA	
CCOC(=O)C(C)(C(=O)OCC)C(F)(F)[Si](C)(C)C	643919773	IJDVUZOZGSGITJ-UHFFFAOYSA-N	296.386	2.632	0	50	CFAA	
O=c1c2cc(-c3ccccc3)sc2ncn1[C@H]1CCNC1	670452334	RCVHITUKZQYADT-LBPRGKRZSA-N	297.383	2.659	0	50	CFAA	
C=CC(=O)N(Cc1cccn1C1CC1)CC(C)(C)N(C)C	1875381617	BESWRMSKGXZKGP-UHFFFAOYSA-N	289.423	2.678	0	50	CFAA	
c1cc(-c2cn[nH]c2)ccc1NCc1cnc2n1CCC2	1875284063	NDBDEQMTGWNMKI-UHFFFAOYSA-N	279.347	2.832	0	50	CFAA	
CC(C)[C@H](c1ccccc1)c1nc([C@@H]2CNCCO2)no1	1875253301	SYUNHULRVXYTOP-UONOGXRCSA-N	287.363	2.518	0	50	CFAA	
Cc1cc(N2CC3(CCC3)[C@@H]2c2cccnc2)ncn1	952964536	SVKSQDCDOVPKRH-HNNXBMFYSA-N	266.348	2.912	0	50	CFAA	
CC[C@@H](Nc1ccc2c(c1)nnn2C)c1nccs1	1875284991	YGNCKPFDMJQSQY-SNVBAGLBSA-N	273.365	2.988	0	50	CFAA	
COC(C)(C)c1noc(-c2cccc(CCN(C)C)c2)n1	1775992349	LMRUWBIJOFWUON-UHFFFAOYSA-N	289.379	2.722	0	50	CFAA	
CNC(=O)Nc1cnc(N2CCCC[C@@H]2C)c(C)c1	272634374	CAITUXPUHRQZLS-NSHDSACASA-N	262.357	2.520	0	50	CFAA	
C[C@H](CN)N(C)C(=O)[C@@H]1C[C@@H]1c1cccc2ccccc12	170048366	OPKQTCSVNAYIHM-CSMYWGQOSA-N	282.387	2.749	0	50	CFAA	
C[C@@H](Nc1ncnc2[nH]ncc12)c1cccc(F)c1	170639133	AHWDXJRCMOUVCV-MRVPVSSYSA-N	257.272	2.665	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NC(=O)c1c(F)ccnc1F	585090993	KNRMJRKIUGVVCF-NXEZZACHSA-N	286.347	2.764	0	50	CFAA	
N[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2c(F)cccc2Cl)C1	191363892	ULLZZGMDYFTKLL-MXWKQRLJSA-N	296.773	2.532	0	50	CFAA	
O=C(O)[C@@H](c1cccnc1)N1CC[C@@H](Cc2ccccc2)C1	568059925	LYUVNIUUZIIGSE-DOTOQJQBSA-N	296.370	2.772	0	50	CFAA	
COc1nc2ccccc2cc1-c1cc[nH]c(=N)c1	1875245913	DMNSFSOGOPTOTG-UHFFFAOYSA-N	251.289	2.718	0	50	CFAA	
Cc1ccc(NS(=O)(=O)N2CCCCCC2)cc1	2885222	GTVJIUCVSVGIKS-UHFFFAOYSA-N	268.382	2.528	0	50	CFAA	
CCCCCOCC(=O)Nc1n[nH]c(C)c1Cl	585079625	GDJCQRNKSYRNJD-UHFFFAOYSA-N	259.737	2.517	0	50	CFAA	
Cc1nccc([C@H](C)NC(=O)CC2(C(F)(F)F)CC2)n1	1615578689	WCJNMSGDKOZOCP-QMMMGPOBSA-N	287.285	2.695	0	50	CFAA	
CCNC(=O)c1ccccc1NC(=O)c1cccs1	14012842	XJVPQFXRCYHGCG-UHFFFAOYSA-N	274.345	2.750	0	50	CFAA	
Cc1ccccc1CNS(=O)(=O)Cc1ccccc1C	16577861	ASWPQRJBDLRKEV-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
COc1ccc(C)nc1N1CCC[C@@H](Cn2ccnc2)C1	1857666494	JQZWVGPKQSXKGH-AWEZNQCLSA-N	286.379	2.512	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N(C)Cc1ccccc1F	110058577	QERNNXNGMIZWGO-JTQLQIEISA-N	289.354	2.928	0	50	CFAA	
COc1ccc2c(=O)n(Cc3cc(C)cc(C)n3)oc2c1	901546566	CUKRLDRRMLVNRV-UHFFFAOYSA-N	284.315	2.663	0	50	CFAA	
Cc1coc(C(=O)N[C@H](C(=O)O)c2cccc(C)c2C)c1	909799043	DFIMPRYWEKUNEE-AWEZNQCLSA-N	287.315	2.761	0	50	CFAA	
FC(F)Oc1ccc(CNCC[C@@H]2CCOC2)cc1	230163839	GLNQURUHLKHVAL-GFCCVEGCSA-N	271.307	2.804	0	50	CFAA	
CN(C)CC(C)(C)CN[C@@H]1CCc2ccccc2C1	12381811	XMFGCDSMXOCPDW-MRXNPFEDSA-N	260.425	2.721	0	50	CFAA	
Cc1cc(O)ccc1C(=O)N1CCOC[C@H]1CC(C)C	130260885	JLNWDTNZIKIBNA-CYBMUJFWSA-N	277.364	2.588	0	50	CFAA	
Nc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1	13110324	JYOQBUHQQIXBSZ-UHFFFAOYSA-N	283.356	2.798	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](C(=O)O)CC[C@@H]2C)cc1C	263472570	DUINYIPOOZLHIO-GXTWGEPZSA-N	275.348	2.629	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3cccc4[nH]ncc34)cc2)CN1	2325860978	AOCRTIUBBBDBHN-ZDUSSCGKSA-N	277.327	2.833	0	50	CFAA	
C[C@H](NC1=NC[C@@H]2[C@H](C)CCCN12)c1cccs1	2325863322	DORKFLRCXROCGN-GRYCIOLGSA-N	263.410	2.869	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	397903	VHDUCGDGGIOQHQ-NWDGAFQWSA-N	261.321	2.825	0	50	CFAA	
COc1ccccc1/C=C/C(=O)Nc1cccnc1	473008	WHZDGAFVJYPQNM-CMDGGOBGSA-N	254.289	2.742	0	50	CFAA	
O=C(Nc1ccc(Br)cc1F)c1cnccn1	476602	MQLPAMMNUSTJNM-UHFFFAOYSA-N	296.099	2.631	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)c1nc2ccccc2[nH]1	1446487	NVWOXFZRJYGRNA-MNOVXSKESA-N	257.337	2.871	0	50	CFAA	
Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(O)c1	133706765	XVFUXNQRTHEUKR-UHFFFAOYSA-N	273.336	2.676	0	50	CFAA	
CO[C@H](C)Cn1ccnc1-c1cccc(-c2cnn(C)c2)c1	2356146574	MCTCOEGFPWNFDB-CYBMUJFWSA-N	296.374	2.986	0	50	CFAA	
COc1cc(Cl)ccc1CN1CCC[C@](C)(CO)C1	225469339	AKKGIASRBFCNHM-HNNXBMFYSA-N	283.799	2.943	0	50	CFAA	
Cc1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)n1	8762429	CJAZIJXZLPRAPM-ZETCQYMHSA-N	296.783	2.886	0	50	CFAA	
Cc1ccsc1CN(CC(C)C)C(=O)[C@H]1CCNC1	55341832	WDVOCJGEWDIADV-ZDUSSCGKSA-N	280.437	2.651	0	50	CFAA	
O=C(NCc1ncc[nH]1)c1cccc(-c2ccc(O)cc2)c1	55196095	XFALRQJRWXJNNE-UHFFFAOYSA-N	293.326	2.712	0	50	CFAA	
C1=CC[C@@H](CN2CCCN(Cc3ccncc3)CC2)CC1	106969230	GGTOXXREXJINNM-QGZVFWFLSA-N	285.435	2.946	0	50	CFAA	
CCSc1nc2nccc(-c3cccc(OC)c3)n2n1	65361856	CEXNOEQFKQQYRD-UHFFFAOYSA-N	286.360	2.912	0	50	CFAA	
O=C(O)C[C@@H]1C(=O)/C(=C/Nc2ccccc2)SC1=S	110026991	KXRSJMKDGUUNRG-SBMLRHLQSA-N	293.369	2.674	0	50	CFAA	
CCOc1cc(CN2C[C@H](C)O[C@@H](C)C2)ccc1OC	23114716	SJLAVBCEPGFHJD-STQMWFEESA-N	279.380	2.703	0	50	CFAA	
CN1CCN(CCOc2ccc(-c3ccccc3)cc2)CC1	20653522	WDDRFQPBKOXRKC-UHFFFAOYSA-N	296.414	2.980	0	50	CFAA	
COc1cc(C)c(CN2C[C@@H](C)O[C@H](C)C2)cc1C	23114858	DQBLKCCPEBLPCS-ZIAGYGMSSA-N	263.381	2.921	0	50	CFAA	
COc1ccc(F)c(-c2ccccc2O[C@H](C)C(N)=O)c1	67755718	DJMJFKBLPKHWRC-SNVBAGLBSA-N	289.306	2.754	0	50	CFAA	
NC(=S)NNc1ccccc1Oc1ccccc1	1392610	CJIATARTGUBRFX-UHFFFAOYSA-N	259.334	2.639	0	50	CFAA	
Cc1cc(-c2cccc(O[C@@H](C)C(N)=O)c2)nc(C(C)C)n1	32565481	HHFHCCVKIBFEJP-LBPRGKRZSA-N	299.374	2.828	0	50	CFAA	
CC/C=C(\C)c1c(-c2ccccc2)ncn1C[C@@H](O)CO	65371764	NVAHWJYRTQYHKR-MYWXAZLQSA-N	286.375	2.717	0	50	CFAA	
O=C(O)c1ccnc(-c2ccnc(-c3ccccc3)n2)c1	71388520	KLPMDFMQBZYUTP-UHFFFAOYSA-N	277.283	2.904	0	50	CFAA	
C[C@H]1CCCCN1C1CN(c2noc(-c3ccccc3)n2)C1	77358725	YPJZTXGINQNKNE-ZDUSSCGKSA-N	298.390	2.800	0	50	CFAA	
CCN(Cc1ccc(F)c(OC)c1)Cc1nc(C)no1	215862950	PBSQEVQACRSETR-UHFFFAOYSA-N	279.315	2.548	0	50	CFAA	
CC[C@H](C)n1ncc2c(C(=O)N3CCCC3)cc(C)nc21	123791515	YMPGAHGOFVFFCB-LBPRGKRZSA-N	286.379	2.947	0	50	CFAA	
COc1cccc(-c2noc(-c3cncnc3C)n2)c1	216619076	USCFSQXPBZKBMJ-UHFFFAOYSA-N	268.276	2.511	0	50	CFAA	
CCN(CCn1cccn1)Cc1csc(C(C)=O)c1	215330988	YUOSFRXSWUMMIJ-UHFFFAOYSA-N	277.393	2.669	0	50	CFAA	
CCc1noc(C)c1NC(=O)Nc1nc(C)ccc1OC	128902760	AHDVRYRCGUKXHL-UHFFFAOYSA-N	290.323	2.901	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)c1cc2ccccc2o1	237453665	VFLIDVFLSWOXFT-ZYHUDNBSSA-N	287.315	2.612	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H]1c1cccc(F)c1	608578349	MIGWKHIQDUYWTC-OAHLLOKOSA-N	287.338	2.682	0	50	CFAA	
CN(C(=O)c1ccccc1Cl)[C@H]1CCCC[C@H]1O	10543071	LFZQNRZRDIBOBY-QWHCGFSZSA-N	267.756	2.716	0	50	CFAA	
COc1cccc(-c2noc(-c3ccncc3F)n2)c1	174854226	ZXKYJJYDMABAOV-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
CCOC(=O)c1c(F)ccc(Br)c1F	89064063	LKIQAXWEIBVROY-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
CCCN(Cc1ccccn1)C(=O)NCCc1ccncc1	426470561	ILXYRSZBRAVZGV-UHFFFAOYSA-N	298.390	2.641	0	50	CFAA	
CCC[C@@]1(CO)CCCN(Cc2cncn2CC(C)C)C1	92028707	VSZJFYORHKCJFB-QGZVFWFLSA-N	293.455	2.914	0	50	CFAA	
O=C(NCCc1ccco1)[C@H]1CCOc2ccccc2C1	95504937	LZANJXZCTYTOOA-AWEZNQCLSA-N	285.343	2.580	0	50	CFAA	
COCC[C@]1(CO)CCCN(Cc2ccc(F)cc2C)C1	91474576	YWHWUPSISKQPBQ-QGZVFWFLSA-N	295.398	2.745	0	50	CFAA	
CCCC[C@@H](CO)NC(=O)NCCc1ccccc1Cl	426602476	LPGPDHAVMKESCH-ZDUSSCGKSA-N	298.814	2.733	0	50	CFAA	
CSCCCN1CCC(c2ncncc2C)CC1	97636554	NPLKFZIHPJBCRM-UHFFFAOYSA-N	265.426	2.718	0	50	CFAA	
CC(C)c1ncc(CN2CC[C@](C)(O)C(C)(C)C2)cn1	91859325	QBCJFRUMPSRRFC-INIZCTEOSA-N	277.412	2.583	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N(C)C	95523606	MYMMKWCZQKDKKR-JKSUJKDBSA-N	290.407	2.841	0	50	CFAA	
COc1cc(C)cc(-c2cnn3cccnc23)c1OC	96150042	DQQOQVGMMDFNOC-UHFFFAOYSA-N	269.304	2.722	0	50	CFAA	
COc1cccn(Cc2ccccc2OC(F)F)c1=O	95504842	GQHCUCODRDBHHG-UHFFFAOYSA-N	281.258	2.507	0	50	CFAA	
COc1ccnc(CN2C(=O)CCc3ccccc32)c1OC	95524881	UYGBXNSAHWNGDI-UHFFFAOYSA-N	298.342	2.578	0	50	CFAA	
CC(C)=CCCN1CCN(Cc2ccccc2)C[C@H](O)C1	95526861	OVJHNMGTJVVPJH-GOSISDBHSA-N	288.435	2.521	0	50	CFAA	
Oc1ccc2ncc(I)cc2c1	95830082	IUMMZPVVIZMBDO-UHFFFAOYSA-N	271.057	2.545	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)n1	340329890	HOEKNCCNUXCBGH-UHFFFAOYSA-N	297.358	2.781	0	50	CFAA	
COc1ccc([C@H]2C[C@H](C)N(c3cnccn3)C2)cc1	253430714	RYXMEEDAOOADRX-JSGCOSHPSA-N	269.348	2.868	0	50	CFAA	
CON(C)C(=O)c1c(F)cc(C(F)(F)F)cc1F	259431579	DXFVVIDWRULHGC-UHFFFAOYSA-N	269.169	2.617	0	50	CFAA	
Fc1ccc(-c2n[nH]cc2CN[C@H]2CCSC2)cc1	271948794	QSOQGHNYRHDNOS-ZDUSSCGKSA-N	277.368	2.811	0	50	CFAA	
N[C@H]1CCC[C@@H](c2nc(-c3ccc(F)c(F)c3)n[nH]2)C1	827541538	KEHXGPRZXBVXKQ-SCZZXKLOSA-N	278.306	2.735	0	50	CFAA	
C[C@H]1CCCN(c2cc(C(=O)O)cc(Br)n2)C1	725347733	OCVCZSHVQVJLHU-QMMMGPOBSA-N	299.168	2.779	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](c2ccc(F)c(F)c2)C1	863971147	GXVVOHVWYJKWFI-LLVKDONJSA-N	251.276	2.857	0	50	CFAA	
Cc1cnc([C@H](C)N2CCC[C@@H](c3cc[nH]n3)C2)o1	678461008	IEHKRAHSSHKJHF-NWDGAFQWSA-N	260.341	2.647	0	50	CFAA	
CCN(C(=O)N1CCCC1)c1ccc(Br)cn1	1875316622	CQNLTKHJXCHCDE-UHFFFAOYSA-N	298.184	2.886	0	50	CFAA	
N=c1[nH]c(C(=O)N2C[C@H]3CC[C@H]3C2)c(-c2ccccc2)s1	1875322551	WHAKFFWCKICYNW-TXEJJXNPSA-N	299.399	2.705	0	50	CFAA	
Cn1c(O)nc2ccc(C(=O)N3CC[C@H]3C3CCCC3)cc21	889401979	AISOSCSRASWWGA-AWEZNQCLSA-N	299.374	2.684	0	50	CFAA	
C=CC(=O)N[C@@H]1CC[C@@H](c2ccccc2)C[C@H]1OC	1776000345	VPVZSUSNFKHZNY-RBSFLKMASA-N	259.349	2.640	0	50	CFAA	
Cn1c([C@H]2CCCN2Cc2ccon2)nc2c1CCCC2	275901707	IOUHSSZAFDVCGX-OAHLLOKOSA-N	286.379	2.624	0	50	CFAA	
Cn1cc(CCC(=O)N2CCSC23CCCCC3)cn1	408516689	ONUISNNBEFOIHI-UHFFFAOYSA-N	293.436	2.589	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)NCCc2cnoc2)CC(C)(C)C1	585131042	JPHWFCLFHKZRDH-YPMHNXCESA-N	264.369	2.796	0	50	CFAA	
CCC(CC)C(=O)N[C@H]1CCCC[C@@H]1n1cccn1	193118326	WOKQFUQADNADRC-KBPBESRZSA-N	263.385	2.919	0	50	CFAA	
Cc1[nH]c2c(C(=O)NC3CCOCC3)cccc2c1C	194282592	CNBAAHIHNYXKKL-UHFFFAOYSA-N	272.348	2.694	0	50	CFAA	
CSc1ccccc1C(=O)N[C@H](CO)C(C)(C)C	194377764	JTUMZERJZTXCIR-GFCCVEGCSA-N	267.394	2.545	0	50	CFAA	
COc1cc(NC(=O)c2ccc[nH]2)ccc1Cl	194881891	UXTZMTDJGOTREJ-UHFFFAOYSA-N	250.685	2.929	0	50	CFAA	
Cc1nc([C@@H]2CCCN(CC3(C(=O)O)CC3)C2)sc1C	652407426	SKDDWDQRVMCIBY-GFCCVEGCSA-N	294.420	2.804	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)Cc1cncn1CCOC	1506408475	SJMDBSJYCLXGNK-MRXNPFEDSA-N	288.395	2.508	0	50	CFAA	
O=S(=O)(Nc1ccccc1)c1ccc(F)cc1	29197	LDOCMFAHAVONEI-UHFFFAOYSA-N	251.282	2.627	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CC(C)(C)C(O)C(C)(C)C1	1857781221	YDHRWXAOBRGJBN-UHFFFAOYSA-N	257.374	2.650	0	50	CFAA	
CCn1ccc(-c2nnc3n2C[C@H](c2ccccc2)C3)n1	1772807715	STQKUJDZXGBMGZ-CYBMUJFWSA-N	279.347	2.501	0	50	CFAA	
CC(=O)Nc1cccc(Nc2nc(C)nc3c2CCC3)c1	11907869	OFXFJKCZPHTQNE-UHFFFAOYSA-N	282.347	2.976	0	50	CFAA	
C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccon1	12380969	GHKOSPSZJQZGMP-MRVPVSSYSA-N	266.684	2.734	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@@H](C)Cn2nc(C)cc2C)c1	12420425	LNVRTIVIRHKHAI-NSHDSACASA-N	299.374	2.977	0	50	CFAA	
Cc1nc2ccc(-c3nc(C[C@H]4CCCO4)no3)cc2[nH]1	19144026	PLQNYILAUNFKPX-LLVKDONJSA-N	284.319	2.643	0	50	CFAA	
Cc1cccc([Si](C)(C)c2ccccc2CO)c1C	169745265	BUSBGSPSZKWUNJ-UHFFFAOYSA-N	270.448	2.618	0	50	CFAA	
CCn1ccnc1-c1nccn1-c1c(C)nn(CC)c1C	1857690953	WIAIUNFFKNUYCL-UHFFFAOYSA-N	284.367	2.589	0	50	CFAA	
Cc1ccc(N(C)Cc2cc(=O)n3cccc(C)c3n2)cc1	225531908	IMTQCDFTEYBCDG-UHFFFAOYSA-N	293.370	2.948	0	50	CFAA	
CC1(F)CC(NC(=O)c2cc3c([nH]2)CCCC3)C1	334835284	KVSGAGNDXWBOKQ-UHFFFAOYSA-N	250.317	2.514	0	50	CFAA	
CC(C)[C@H](CNC(=O)N1CCC(C)(C)C1)c1ccnn1C	242273767	YFSCESHJFYCDMH-ZDUSSCGKSA-N	292.427	2.601	0	50	CFAA	
CS[C@@H]1CCC[C@H](NC(=O)C[C@H](C)C2CCNCC2)C1	253429759	DFZLDJKEVSWCGB-AEGPPILISA-N	298.496	2.803	0	50	CFAA	
NC(=O)CN[C@@H]1CCCCC[C@@H]1c1ccc(Cl)cc1	368501294	AKZAJGRVEILFQG-ZIAGYGMSSA-N	280.799	2.831	0	50	CFAA	
Cc1ccc2c(C(=O)N[C@@H]3C[C@H]3c3ccco3)cnn2c1C	822854170	KJWWFGVFVLZXBN-TZMCWYRMSA-N	295.342	2.830	0	50	CFAA	
O=C(CSc1nc2ccccc2[nH]1)N1CCCCC1	215993	XSXMBPOJUFFANC-UHFFFAOYSA-N	275.377	2.668	0	50	CFAA	
Cc1cnc(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)s1	6741912	ABFLIJUPYDSQAR-LXKPXOPUSA-N	294.376	2.527	0	50	CFAA	
CCc1nc(CC)n(Cc2nc(-c3cccs3)no2)n1	72156889	KONQIBAVRLIQPI-UHFFFAOYSA-N	289.364	2.563	0	50	CFAA	
CCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1	521821401	OZQIGWDZEPJLBI-UHFFFAOYSA-N	272.396	2.527	0	50	CFAA	
CN(Cc1ccc(Cl)cn1)C[C@H]1CCc2nccn2C1	328654113	XEYUSVKAQMZHSF-GFCCVEGCSA-N	290.798	2.626	0	50	CFAA	
CCCC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	2115030	LOAYYFBVBSBPOW-KBPBESRZSA-N	272.348	2.998	0	50	CFAA	biogenic
CN(C(=O)[C@H](O)c1cccnc1)[C@H]1C[C@H](c2ccccc2)C1	2325782546	GTWLCQCYCILBIL-BRWVUGGUSA-N	296.370	2.520	0	50	CFAA	
COc1cc(NC(=O)C(C)C)ccc1NC(=O)C(C)C	342314	KWQBVMGDSDNWGO-UHFFFAOYSA-N	278.352	2.884	0	50	CFAA	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Cl	431723	FXKHQYHQXKJNJC-UHFFFAOYSA-N	287.706	2.762	0	50	CFAA	
Cc1ccc(OCC(=O)c2ccc(O)cc2O)cc1	477211	SLYZDIYAPIHHEX-UHFFFAOYSA-N	258.273	2.668	0	50	CFAA	biogenic
O=C1[C@H](c2ccccc2)NC(=S)N1c1ccccc1	849586	NOOPLYYILFCGRQ-ZDUSSCGKSA-N	268.341	2.649	0	50	CFAA	
CCc1nc2c3c4c(sc3ncn2n1)CCCC4	2226597	DBJJZZGJUDUQKU-UHFFFAOYSA-N	258.350	2.780	0	50	CFAA	
CCCc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1	3908977	HVBJVFSYXWDBAD-UHFFFAOYSA-N	274.276	2.608	0	50	CFAA	
CCOc1c(CNC(C)(C)CO)cc(Cl)cc1OC	10473843	XWIRFZSHVYIXCH-UHFFFAOYSA-N	287.787	2.608	0	50	CFAA	
Oc1c2c(nc3cc(-c4ccccc4)nn13)CCCC2	100642532	ZLNMPTHIHKWLCJ-UHFFFAOYSA-N	265.316	2.981	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1CCCC[C@H]1C(=O)O	8572791	AEXBARWSQLVVLD-YVECIDJPSA-N	267.369	2.667	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@@]12CCCNC2	51943377	VPLODDZAJNYXTC-AWEZNQCLSA-N	254.374	2.530	0	50	CFAA	
CCCN(Cc1cccnc1)C(=O)CCc1cccnc1	55183273	FYEQWVDBQZFTRA-UHFFFAOYSA-N	283.375	2.848	0	50	CFAA	
CCCN1CCC[C@H](CNC2Cc3ccccc3C2)C1	65375887	DBWPCPONXHDKQH-OAHLLOKOSA-N	272.436	2.865	0	50	CFAA	
O=C(Nc1nnc([C@H]2CCCO2)s1)c1cccc(F)c1	28232534	ZDIMUKZBLATEBN-SNVBAGLBSA-N	293.323	2.781	0	50	CFAA	
c1ccc(N2CCN([C@H]3CCc4ccccc4C3)CC2)nc1	23283010	GFNOAOVZIGDEOD-SFHVURJKSA-N	293.414	2.761	0	50	CFAA	
C[C@@H]1C[C@H](OC[C@@H](O)CNC(C)(C)C)CC(C)(C)C1	22215731	SYMRXAKJCMBHJY-RDBSUJKOSA-N	271.445	2.967	0	50	CFAA	
Cc1nc2c(s1)CCC[C@H]2NC(=O)c1ocnc1C	20109868	DRMGKTFMQUHZEF-SECBINFHSA-N	277.349	2.555	0	50	CFAA	
Cc1ccc(-c2ccc(CN3CC[C@@H](N)C3)cc2)o1	216122669	HUDSTUFWKDTTAP-OAHLLOKOSA-N	256.349	2.788	0	50	CFAA	
COc1ccc(C(C)C)cc1[C@H]1NCCc2[nH]cnc21	65417597	DATRQLKIKYPVNK-OAHLLOKOSA-N	271.364	2.777	0	50	CFAA	
CCCc1nnc(S[C@H](C)c2noc(C)n2)o1	253430195	DWBLNWYRAIUEEJ-ZCFIWIBFSA-N	254.315	2.567	0	50	CFAA	
O=C(CCOc1ccccc1)N1CCC[C@@H](c2ncc[nH]2)C1	75553031	HQLQZNJXQFWLKL-CQSZACIVSA-N	299.374	2.585	0	50	CFAA	
CCCOCC(=O)N1C[C@H](c2cccs2)C[C@@H]1C	371012425	WTZUGVRPKFBZQY-NWDGAFQWSA-N	267.394	2.879	0	50	CFAA	
Cc1cccc(=O)n1CCCNc1ccc2cc[nH]c2n1	72167462	ZZPKDHJFKQHOGH-UHFFFAOYSA-N	282.347	2.535	0	50	CFAA	
CCOc1ccc(C(=O)N(C)[C@@H]2CCCC[C@@H]2O)cc1C	72437039	LNFXVZWZVFJHAK-CABCVRRESA-N	291.391	2.769	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCN2)c1ccnc(Cl)c1	131607600	DEXMZUSUKHMVPO-UHFFFAOYSA-N	273.723	2.955	0	50	CFAA	
O=C(/C=C/c1ccco1)N1CC[C@@H](O)c2ccccc2C1	378522392	PEJUMVJHWGCCQO-KXPUMZMLSA-N	283.327	2.759	0	50	CFAA	
c1ccc(CO[C@H]2CCCN(Cc3ccncc3)C2)nc1	72154638	MWBDLLAONPZZRE-KRWDZBQOSA-N	283.375	2.658	0	50	CFAA	
CCN(Cc1noc(C)n1)C(=O)c1ccc2ncccc2c1	220530641	XDWYOQKKKLFWQU-UHFFFAOYSA-N	296.330	2.589	0	50	CFAA	
Fc1cc(I)cc2cc[nH]c12	44559760	BRUNWOSWRZMWNY-UHFFFAOYSA-N	261.037	2.912	0	50	CFAA	
O=C(c1ccc(/C=C/c2ccccc2)o1)N1CCOCC1	426545208	ZXBNXXAELGVKPB-VOTSOKGWSA-N	283.327	2.922	0	50	CFAA	
CCc1nc(N)nc(N[C@@H](C)c2csc(C)n2)c1C	91965889	DOVZKMGOVLKNTD-QMMMGPOBSA-N	277.397	2.868	0	50	CFAA	
CCc1nnc(CN2C[C@@](C)(c3ccccc3)CCC2=O)o1	92061735	JUJMXLVMWREVGA-KRWDZBQOSA-N	299.374	2.712	0	50	CFAA	
c1ccc2c(c1)C[C@H](Cc1nccnc1N1CCCC1)CO2	91793006	XUCJRLCWNAZRFQ-CQSZACIVSA-N	295.386	2.871	0	50	CFAA	
CCn1nc(CC(C)C)cc1C(=O)NCc1ccc(C)o1	91951622	RRVAEIFQTCZHFB-UHFFFAOYSA-N	289.379	2.933	0	50	CFAA	
CN(C)CCOc1ccccc1-c1ccccc1CN	96130274	MPWCKZZZRRGCCD-UHFFFAOYSA-N	270.376	2.753	0	50	CFAA	
CCSCCNc1nc2c(s1)c(C)nn2C	95518322	AWRNIALPZVDHRM-UHFFFAOYSA-N	256.400	2.503	0	50	CFAA	
O=C1[C@H]2[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]6CC[C@@H]1[C@H]6[C@H]25)[C@H](CO)[C@@H]4[C@H]1CCC[C@H]13	247802316	WOESDCFKYMNVND-XLHDRPNRSA-N	298.426	2.604	0	50	CFAA	
Cc1cccc(N2CCC(NCCc3ncc[nH]3)CC2)c1C	534670147	MFMJQAHKEULDRB-UHFFFAOYSA-N	298.434	2.828	0	50	CFAA	
CC1(C)C(=O)CCc2sc(Br)nc21	261508833	XLWRLBSUOWUPFA-UHFFFAOYSA-N	260.156	2.699	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)Cc2cc(C)no2)CC1	581552244	RDKDUNVFUYFISH-GFCCVEGCSA-N	250.342	2.564	0	50	CFAA	
CC(C)(O)c1ccc(OC[C@@H]2C[N@]2C2CCC2)cc1	1875380326	LUXBHVBMZJSONL-WMLDXEAASA-N	261.365	2.530	0	50	CFAA	
C[C@@H]1CN(C(=O)/C=C/c2ccccc2Cl)CC[C@@H]1CN	1875276613	INEWZPHWKRZEIP-WQYAIIHGSA-N	292.810	2.797	0	50	CFAA	
COc1ccc(Cc2nnc([C@@H]3CCCOC3)o2)cc1F	886066135	LJXLSZZKBCUPEC-LLVKDONJSA-N	292.310	2.702	0	50	CFAA	
O=C1CC(C2CCCC2)=NN1c1ccnc2cccnc12	887294957	RCQCPSYVTRPWQB-UHFFFAOYSA-N	280.331	2.913	0	50	CFAA	
CCc1onc(C)c1CS(=O)(=O)C(C)(C)C(C)C	899487045	MEQHHEOXVPXPRK-UHFFFAOYSA-N	273.398	2.895	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C[C@H](O)C(F)(F)F)CC1	79035897	YLPPNASJYIAVQZ-JTQLQIEISA-N	297.317	2.947	0	50	CFAA	in-vitro
C[C@H](NC(=O)c1cncnc1-c1ccccc1)C1CC1	272142111	VODSBBDSLXKLEB-NSHDSACASA-N	267.332	2.672	0	50	CFAA	
O=C(N[C@@H]1CC[C@@H](Cc2ccccc2)C1)C1CCOCC1	187775056	XKHFKQVUXMSQLR-DOTOQJQBSA-N	287.403	2.941	0	50	CFAA	
C[C@H](O)CN(Cc1ccco1)Cc1cccs1	192961819	RKAWZUAYENXBAO-NSHDSACASA-N	251.351	2.724	0	50	CFAA	
Cc1cccc(Cc2c(C=O)nc3n2CCCC3)c1	575444750	IPELWEOOUWQYJC-UHFFFAOYSA-N	254.333	2.931	0	50	CFAA	
C[C@@H](C(=O)O)N(C)C(=O)NCc1csc2ccccc12	577134822	LLHOOJAIOHWWDQ-VIFPVBQESA-N	292.360	2.516	0	50	CFAA	
CCCc1ccc(CN(CC)CCn2cccn2)o1	1506411246	HLOOMHBEWPEVJH-UHFFFAOYSA-N	261.369	2.951	0	50	CFAA	
Cn1c2ccc(Br)cc2c2n[nH]c(=S)nc21	17877712	GYYYEIYZUFTNDW-UHFFFAOYSA-N	295.165	2.942	0	50	CFAA	
Cc1noc(N)c1-c1ccc(Br)cc1	19045614	SVGWXNYOUNBVGH-UHFFFAOYSA-N	253.099	2.995	0	50	CFAA	
CCOC(=O)COc1ccc(NC(=O)OC(C)(C)C)cc1	168094979	LNVZCBNGMUMVHW-UHFFFAOYSA-N	295.335	2.976	0	50	CFAA	
Cc1ncc2c(n1)CCC[C@@H]2NC(=O)Cc1ccsc1	734802436	WYRVCUMGVMDENE-AWEZNQCLSA-N	287.388	2.583	0	50	CFAA	
C=CC(=O)N1CCCC[C@H]1c1nc2ccccc2n1C	848979561	YZYNITVZBMNCBP-AWEZNQCLSA-N	269.348	2.813	0	50	CFAA	
C=CC(=O)N(C)CC(=O)N[C@@H](c1ccccc1)C(C)(C)C	858617619	GWKNEDWZAGMWCC-INIZCTEOSA-N	288.391	2.534	0	50	CFAA	
CCOC(=O)Cc1cnc(NC(=O)[C@@H]2C=CCCC2)s1	2325751313	VBUUNFSYSQAUMY-SNVBAGLBSA-N	294.376	2.544	0	50	CFAA	
O=C1C[C@H](C(=O)NCC2(C3CC3)CCC2)C2(CCC2)C1	2325779835	HMXIWRRSYZUACG-CQSZACIVSA-N	275.392	2.832	0	50	CFAA	
OC[C@@H]1CCCN1Cc1ccc(F)c(Br)c1	214652	XMXWETGJKZQOQK-JTQLQIEISA-N	288.160	2.545	0	50	CFAA	
CCOC(=O)c1c[nH]c2ccc3nc(C)sc3c2c1=O	395937	DPPLHOWMONLNKW-UHFFFAOYSA-N	288.328	2.623	0	50	CFAA	
Cc1cc(C)cc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	397170	BMHVXADVQHQZNX-CHWSQXEVSA-N	262.353	2.945	0	50	CFAA	
Cc1cc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)no1	619920	JFNFLHZGBSLHPC-UHFFFAOYSA-N	287.319	2.830	0	50	CFAA	
CCOC(=O)c1cc(C)sc1NC(=O)C1CCC1	1052203	KDFKDDRPYODKEM-UHFFFAOYSA-N	267.350	2.972	0	50	CFAA	
O=C(CCCOc1ccc(Cl)cc1)NC[C@@H]1CCCO1	1773847	GJYSWKJUXJTIND-AWEZNQCLSA-N	297.782	2.794	0	50	CFAA	
CCOC(=O)c1cc(C)nn1CC(=O)c1ccc(C)cc1	2520645	NMZNPWAHWPQXES-UHFFFAOYSA-N	286.331	2.560	0	50	CFAA	
Cc1nn(Cc2cccc(N)c2)c(C)c1Br	2558373	YBORHERLOIPMJM-UHFFFAOYSA-N	280.169	2.893	0	50	CFAA	
Cc1cccc(F)c1C(=O)N[C@H]1CC[C@H](C(=O)O)CC1	2356147767	NZVPSGNJNAOVTI-XYPYZODXSA-N	279.311	2.507	0	50	CFAA	
O=C(NCCOc1ccc(F)cc1)C1CCCC1	4726333	GPCJYMHXSVUAMH-UHFFFAOYSA-N	251.301	2.511	0	50	CFAA	
CCOc1ccc(NS(=O)(=O)N2CCCCCC2)cc1	4853473	HRCISSOYXRSZIR-UHFFFAOYSA-N	298.408	2.618	0	50	CFAA	
Cc1cc(C)nc(SCC(=O)Nc2ccccc2O)n1	4867848	ORYHIYBBQAVNKZ-UHFFFAOYSA-N	289.360	2.530	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccncc2)cc1	4933088	VEJRZTHDHINHOB-LBPRGKRZSA-N	256.305	2.796	0	50	CFAA	
O=C(NCCN1CCCCC1)Nc1ccc(F)cc1F	6726112	DEJJPGQKIFVTEL-UHFFFAOYSA-N	283.322	2.572	0	50	CFAA	
CCOc1ccc(C(=O)Nc2ccccc2C(=O)NC)cc1	8722949	DWYJXJNMANMCCU-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
OC1CCN(Cc2csc3c2CCCC3)CC1	20211577	VNDPUHDVANVPOW-UHFFFAOYSA-N	251.395	2.584	0	50	CFAA	
Cc1nc[nH]c1CN1CCN(C/C=C/c2ccccc2)CC1	22878242	YEBKXZWTNAYDHG-VMPITWQZSA-N	296.418	2.549	0	50	CFAA	
NCCNCCCOc1ccccc1-c1ccccc1	22039762	MQDQVWLADWHQBV-UHFFFAOYSA-N	270.376	2.671	0	50	CFAA	
CCn1cc(CNC(=O)c2sccc2Cl)cn1	20203538	ZBAMYXKIMYNIIK-UHFFFAOYSA-N	269.757	2.548	0	50	CFAA	
CCOC(=O)c1cncc(-c2ccc(OC)cc2OC)c1	67725309	UEKZBLINXUYZIF-UHFFFAOYSA-N	287.315	2.943	0	50	CFAA	
Cc1cc(C)c(N2C=[N+]([C@H](CO)CC(C)C)CC2)c(C)c1	44069040	SYGKVGOGPLDDND-KRWDZBQOSA-N	289.443	2.880	0	50	CFAA	
Cc1cc(CN2CCC([C@H](O)CC(C)C)CC2)nc(C)n1	20516070	ZTSFISCCIFNFOA-QGZVFWFLSA-N	291.439	2.712	0	50	CFAA	
Cc1cc(C)nc(N2Cc3cnc(CC(C)C)nc3C2)n1	67654248	QHVNSMTXKJSBFT-UHFFFAOYSA-N	283.379	2.602	0	50	CFAA	
COc1cc(NC(=O)N2C[C@@H](C)[C@@H]2c2ccccc2)ncn1	120137687	ZMFPYIOJUZPJTR-IAQYHMDHSA-N	298.346	2.710	0	50	CFAA	
CC(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2	4817406	FJYJIBYKCXJBMW-UHFFFAOYSA-N	283.375	2.660	0	50	CFAA	biogenic
CS[C@H](C)C(=O)NCc1ccc([Si](C)(C)C)cc1	253428646	QVKJPSJKOGQVTC-LLVKDONJSA-N	281.497	2.600	0	50	CFAA	
Cc1nnc(-c2ccccc2-c2nc([C@H]3CCOC3)no2)o1	330078904	FSVIIXIIYJDXEX-JTQLQIEISA-N	298.302	2.599	0	50	CFAA	
COc1ccc([C@@H](C)NC2CCOCC2)cc1F	36319340	KWNBMBDVKYQINC-SNVBAGLBSA-N	253.317	2.664	0	50	CFAA	
Cc1ccccc1C1(CNCc2ncc[nH]2)CCOCC1	237699204	MAHPZPRHHGKWDA-UHFFFAOYSA-N	285.391	2.556	0	50	CFAA	
Cc1ccc(C)c([C@@H]2CN(CCC(=O)O)[C@@H](C)CO2)c1	237704930	ITTNTLDSZHSCBL-ZFWWWQNUSA-N	277.364	2.540	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CC[C@H]1Cc1ccccc1	335758997	LSJSVZYUXSZVOH-AWEZNQCLSA-N	254.333	2.780	0	50	CFAA	
COC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCC2)c1	179169279	GMRLLXIGKBBIQI-UHFFFAOYSA-N	289.331	2.805	0	50	CFAA	
CCN[C@@H](C)C(=O)c1ccc(Br)cc1	41609145	QHHVZFYRRDYLJB-QMMMGPOBSA-N	256.143	2.630	0	50	CFAA	in-vitro
CC(C)Oc1ccc([C@H](C)NC(=O)c2cn(C)cn2)cc1	179452977	AUFARQKYCGVUAV-LBPRGKRZSA-N	287.363	2.698	0	50	CFAA	
CCC(CC)NC(=O)N1CC[C@@H](n2nc(C)cc2C)C1	426398960	BPLAICUFEXNTEO-CQSZACIVSA-N	278.400	2.645	0	50	CFAA	
CN(C)Cc1cccc(-c2ccc(C(=O)O)cc2)n1	96663637	VYPYJKYGBOFTGG-UHFFFAOYSA-N	256.305	2.508	0	50	CFAA	
Cn1ccnc1-c1cn(Cc2csc3c2CCCC3)nn1	91626243	DOMMBFBYEUJJQP-UHFFFAOYSA-N	299.403	2.667	0	50	CFAA	
CN(C[C@H]1CC[C@H](C(=O)O)CC1)C(=O)OC(C)(C)C	245204780	HCDBMQKQNARMBU-XYPYZODXSA-N	271.357	2.744	0	50	CFAA	
c1ccc(N2CCN(c3ccccc3)C23COC3)cc1	253595538	FUIJTFGUBDRDAM-UHFFFAOYSA-N	266.344	2.740	0	50	CFAA	
COCC1(CNC(=O)[C@H]2C(C)=C2c2ccccc2)CC1	534646476	MBGGJVDQXUAISZ-HNNXBMFYSA-N	271.360	2.633	0	50	CFAA	
COC(=O)COc1ccc(Cl)c(C(F)(F)F)c1	263620179	OYULCNSKBVHRAP-UHFFFAOYSA-N	268.618	2.911	0	50	CFAA	
CC[C@@H](C)Oc1cccc(N[C@@H](C)CC(=O)NC)c1	299180953	XPXYNDVRWZZIIG-NWDGAFQWSA-N	264.369	2.800	0	50	CFAA	
CCCn1cc(C(=O)N[C@H]2CCc3ccccc3C2)c(C)n1	823031336	SPYMSOYIJBSRNJ-INIZCTEOSA-N	297.402	2.889	0	50	CFAA	
COCC[C@H]1CN(C2CCCCCCC2)CCO1	824384104	GHOPTNMULHRCRR-HNNXBMFYSA-N	255.402	2.837	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)CCOc2ccccc2)C1	584900403	IKBFZOVSIBOGMV-OAHLLOKOSA-N	291.391	2.731	0	50	CFAA	
CC[C@@H](NC(=O)c1ccn(C)c1C)c1cccc(C)n1	584902249	OTLCNFMFOBDLGX-CQSZACIVSA-N	271.364	2.918	0	50	CFAA	
COc1cc(Cl)c(CN(C)CC2(C)COC2)c(OC)c1	670437121	FOWLHAKMADYSMR-UHFFFAOYSA-N	299.798	2.826	0	50	CFAA	
Fc1ccc(N2CCN(CC[C@@H]3CCOC3)CC2)c(F)c1	670458626	LUFDBWBRISABMF-CYBMUJFWSA-N	296.361	2.513	0	50	CFAA	
C[C@@H](O)CCCN[C@H](c1ccc(O)cc1)c1cccnc1	1875273845	WCBHJEYDHMMRDL-CXAGYDPISA-N	286.375	2.627	0	50	CFAA	
CC(C)(CCO)CN(C=O)Cc1cccc(Cl)c1F	1875325684	SRBIMEAYTDTRCO-UHFFFAOYSA-N	287.762	2.846	0	50	CFAA	
C[C@H](NCc1nc(O)c2ccsc2n1)c1cccnc1	1875347785	XERQPZXATPKDNU-VIFPVBQESA-N	286.360	2.643	0	50	CFAA	
Cn1nc2ccccc2c1-c1noc(CC23CC(C2)C3)n1	1875291208	REEIUMRUNFUNPO-UHFFFAOYSA-N	280.331	2.966	0	50	CFAA	
CCOC(OCC)c1nc(-c2cccc(Cl)n2)n[nH]1	1776005097	AZNRBJMNSMZADP-UHFFFAOYSA-N	282.731	2.592	0	50	CFAA	
COc1ccc(-n2ccc(CNc3ccccn3)n2)cc1	301278169	ZHFQCQQPYGIXMJ-UHFFFAOYSA-N	280.331	2.888	0	50	CFAA	
COc1ccc(I)cc1Cl	38340500	XJMLPDPXMJKTCH-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	in-vitro
Cc1cc(C(=O)N[C@@H](CO)CC2CCCCC2)ns1	557080329	ZFPMSURFZMEIRS-GFCCVEGCSA-N	282.409	2.513	0	50	CFAA	
N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2c(F)cccc2Cl)C1	191363908	ULLZZGMDYFTKLL-VWYCJHECSA-N	296.773	2.532	0	50	CFAA	
c1cnc(-c2ccnc(N[C@@H]3CCC[C@@H]4C[C@H]43)n2)cn1	645382279	GSYFVOKVCFFZFO-IJLUTSLNSA-N	267.336	2.534	0	50	CFAA	
CCc1ccc(NC(=O)C2(C(=O)O)CC=CC2)cc1F	663036544	BOLMJLCMNZTNAG-UHFFFAOYSA-N	277.295	2.748	0	50	CFAA	
O=C(O)[C@@H]1CCC(=O)N(Cc2ccoc2)[C@@H]1c1ccccc1	584906726	QBYQDCQYPDDJAR-GDBMZVCRSA-N	299.326	2.844	0	50	CFAA	
CCn1c(S[C@H](C)C2CC2)nnc1-c1cnccn1	585119044	NRVSAKSSMGSLAV-SECBINFHSA-N	275.381	2.646	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)c1ccc(C(C)=O)cn1	1529184982	GXIULYPWEWJVBZ-AWEZNQCLSA-N	262.353	2.680	0	50	CFAA	
C[C@H](N[C@@H](CCC(F)(F)F)C(N)=O)c1ccccc1	113541174	AYAIJXOLOYQFPL-ONGXEEELSA-N	274.286	2.534	0	50	CFAA	
Cc1cccc(S(=O)(=O)NC2(C)CC(F)(F)C2)c1C	1875290516	NFRGJMSLBTULKX-UHFFFAOYSA-N	289.347	2.770	0	50	CFAA	
COC[C@H]1CC[C@H]1NC(=O)N(C)Cc1ccc(F)cc1F	1615044708	QUBIRBHFRQBQQX-BXUZGUMPSA-N	298.333	2.531	0	50	CFAA	
CN(Cc1ccc2nsnc2c1)CC1(C)CCOCC1	215857464	NGXSMIPAJFFKNY-UHFFFAOYSA-N	291.420	2.940	0	50	CFAA	
CCc1nc(N2CCN(C)CC2)c2oc3ccccc3c2n1	5216266	ASDWPEHJDKKDRB-UHFFFAOYSA-N	296.374	2.690	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)n2ncnc2N1	5428549	DDDLJWMXCOQQSZ-AWEZNQCLSA-N	298.346	2.519	0	50	CFAA	
O=C(COc1ccccc1F)Nc1ccc(Cl)cn1	5458702	HSILCDLBOIKLGX-UHFFFAOYSA-N	280.686	2.892	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@H](CCc2ccccc2C)C1	12575291	ABSRJXQUQNJREL-OAHLLOKOSA-N	295.448	2.989	0	50	CFAA	
COc1cccc(CN2CCN(Cc3ccco3)CC2)c1	19360132	QGAPZHVCQZZDIF-UHFFFAOYSA-N	286.375	2.606	0	50	CFAA	
Brc1ccc2[nH]c3c(c2c1)CNCC3	19798362	NCYAUUMFSRUGHL-UHFFFAOYSA-N	251.127	2.576	0	50	CFAA	biogenic
OCCC[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCC[C@@H]12	201857575	CHIXKFISMKLHHP-VHRBIJSZSA-N	267.756	2.984	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H](c3nccn3C)C(C)C)c2n1	1857671518	UTRILXPSYZPLRO-CYBMUJFWSA-N	296.378	2.876	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](Nc1ncc(Cl)cn1)CCC2	1857680657	MEEPYZVALRLMCG-JTQLQIEISA-N	277.759	2.661	0	50	CFAA	
Cc1ccccc1[C@@H](C)N(C)C(=O)c1cn2c(n1)CCC2	335469373	AFNFTGZIOLRAPI-CYBMUJFWSA-N	283.375	2.971	0	50	CFAA	
Cc1noc([C@@H](NC[C@H]2CC=CCC2)C2CCOCC2)n1	328632475	RYBAXAYHYHHLCO-ZFWWWQNUSA-N	291.395	2.792	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(CCOc2cccc(C=O)c2)C1	9261381	XEHJICFNDYDDQD-OKILXGFUSA-N	261.365	2.856	0	50	CFAA	in-vitro
Fc1cc(Br)ccc1OC[C@H]1CCCNC1	14631335	ZSTNNLOBUGKBRG-VIFPVBQESA-N	288.160	2.967	0	50	CFAA	in-vitro
c1ccc(CN2C[C@@H]3CC[C@H](C2)CN3Cc2ncc[nH]2)cc1	253595401	CYOBOTMRAGDKCL-SJORKVTESA-N	296.418	2.506	0	50	CFAA	
CCc1nc(C)cc(N2CC[C@@H](Oc3cccnc3C)C2)n1	376459459	FWUDCBRFJCJYFX-CQSZACIVSA-N	298.390	2.709	0	50	CFAA	
CC1CCC(N(C)C(=O)c2ccc3n2CCN[C@H]3C)CC1	912081918	PPPVNEHGEVJBQE-MOKVOYLWSA-N	289.423	2.803	0	50	CFAA	
C[C@H]1CCCCN1NC(=O)c1cn(C)nc1-c1ccccc1	912149255	VCEAUHUPXAAGFK-ZDUSSCGKSA-N	298.390	2.606	0	50	CFAA	
CN1Cc2cc(-c3cccc(CC(=O)O)c3)ccc2C1=O	1242264007	SACXYVFDJJVJIB-UHFFFAOYSA-N	281.311	2.566	0	50	CFAA	
CCc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1	5013161	PNLBLVFGFWOTCI-UHFFFAOYSA-N	288.372	2.616	0	50	CFAA	
CNCc1nnc(N2CCC[C@@H](C3CCCCC3)C2)o1	708267879	QJJZXROENIJOIP-CYBMUJFWSA-N	278.400	2.586	0	50	CFAA	
Cc1cccc(F)c1C(=O)Nc1cccc2nn(C)nc12	2100473479	MWRHRQUSIAENGA-UHFFFAOYSA-N	284.294	2.668	0	50	CFAA	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12	57658	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vivo
COc1ccccc1CNC(=O)c1ccc(F)cc1	299324	MPMUPKUGWGSTOR-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	
CCc1ccccc1NC(=O)C(=O)N[C@H]1CCCC[C@H]1C	2854906	UIYCTRMRDQKSAI-OCCSQVGLSA-N	288.391	2.882	0	50	CFAA	
COc1cc(Cl)c(S(=O)(=O)NC(C)C)cc1Cl	6743793	XECURGKAYDEYRP-UHFFFAOYSA-N	298.191	2.689	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C	6746455	CGVSTXCHBZCHCQ-UHFFFAOYSA-N	297.420	2.877	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(CCCCO)cc2)cn1	225434332	RPTDSASWTUOSOY-UHFFFAOYSA-N	284.359	2.957	0	50	CFAA	
COC(=O)c1ccc(Oc2ccc3c(c2)OCO3)c(N)c1	57598360	WNDKIWQQWSILBF-UHFFFAOYSA-N	287.271	2.576	0	50	CFAA	
CCCCNC(=O)c1ccc(OCCOCC)cc1	10472046	PDJQVPWLACOVSK-UHFFFAOYSA-N	265.353	2.632	0	50	CFAA	
CCOC(=O)c1c(/C=C/N(C)C)oc2ccc(O)cc12	55543013	YVSCRTZCHATUNQ-BQYQJAHWSA-N	275.304	2.847	0	50	CFAA	
CCOCC(=O)N1CCCC[C@H]1CCc1ccc(O)cc1	55131223	IVVPVKRTOARJCA-HNNXBMFYSA-N	291.391	2.742	0	50	CFAA	
CN1CCN(CCCCCOc2ccccc2F)CC1	22033965	KWWCXDBIPSFFRZ-UHFFFAOYSA-N	280.387	2.622	0	50	CFAA	
CC(C)SCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1	67908251	LUBBPEGMYGBIFM-UHFFFAOYSA-N	293.436	2.758	0	50	CFAA	
CC[C@H](C)Oc1cccc(OCCN2CCOCC2)c1	20653269	PZJGIZYAQQNUFB-AWEZNQCLSA-N	279.380	2.575	0	50	CFAA	
Fc1ccccc1CN1CCC[C@@H](NC2CCOCC2)C1	20514388	HAKOHSZLEZVPKB-MRXNPFEDSA-N	292.398	2.559	0	50	CFAA	
Cc1ccccc1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1	66054546	CHXGDOMEQWLRFR-AWEZNQCLSA-N	276.380	2.876	0	50	CFAA	
C[C@@H]1C[C@@H](C)[C@H](C(=O)Nc2ccncc2Br)O1	283426695	HASZJPIVGNOQFU-SOCHQFKDSA-N	299.168	2.596	0	50	CFAA	
Clc1cc(Cl)c(I)cn1	22005265	BXGGIBSWLOTEPO-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	
O=C(CCc1cccc(F)c1)Nc1cnc2n1CCCC2	67654368	GSPBBUGITCQTGZ-UHFFFAOYSA-N	287.338	2.930	0	50	CFAA	
C[C@H](CCc1ccccc1)NCCSc1ncn[nH]1	65434468	FIQOFWGSFCHGBS-GFCCVEGCSA-N	276.409	2.508	0	50	CFAA	
COc1cccc([C@H]2OC(=O)c3ccccc3[C@H]2C(=O)O)c1	3883242	HCMLUJXUFZVVMR-HUUCEWRRSA-N	298.294	2.775	0	50	CFAA	
CC[C@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C	35257832	GTISBXSZHGBTCD-QWRGUYRKSA-N	284.359	2.647	0	50	CFAA	
CN(C)Cc1c[nH]c2cccc(Br)c12	35635650	WJLZJGWWMSKGKY-UHFFFAOYSA-N	253.143	2.992	0	50	CFAA	
COc1cccc(CCNC(=O)Nc2ccc(F)cn2)c1	123031280	ISAXUVLCWWDVRH-UHFFFAOYSA-N	289.310	2.594	0	50	CFAA	
O=C(Nc1cccc(CO)c1)OCc1ccccc1	37975079	SYYGVDBUHXSATP-UHFFFAOYSA-N	257.289	2.928	0	50	CFAA	
CC[C@@H](Sc1ccccc1)C(=O)NN1CCCC1	283024132	XTXPAJQNLUCBTH-CYBMUJFWSA-N	264.394	2.684	0	50	CFAA	
CCc1cnccc1C(=O)N1CCCc2occc2C1	377510757	ZWMUAULZKWRPCS-UHFFFAOYSA-N	270.332	2.826	0	50	CFAA	
CC1(C(=O)N2CCCc3cc(Br)cnc32)CC1	2325791581	RJSPJHLTVFRODB-UHFFFAOYSA-N	295.180	2.923	0	50	CFAA	
O=c1c2ccc(C(F)(F)F)cc2ncn1C1CCOCC1	32523777	GJRDCENIWHJTDV-UHFFFAOYSA-N	298.264	2.767	0	50	CFAA	
CCOC(=O)c1c(CC)n(Cc2ccccc2)c(C)cc1=O	72446959	KTFSIVKAGNZXMB-UHFFFAOYSA-N	299.370	2.944	0	50	CFAA	
Cc1cccc(C[C@H](C)n2cnc3sccc3c2=O)n1	32582183	SVMCULIWMJQNHK-NSHDSACASA-N	285.372	2.965	0	50	CFAA	
CC(C)[C@](C)(CC(=O)O)NC(=O)c1ccc2c(c1)CCC2	262935206	KHBYOWXSSZMYKY-KRWDZBQOSA-N	289.375	2.795	0	50	CFAA	
CC(C)c1cc(N[C@@H](C)Cc2cnccn2)n2nccc2n1	72409688	XYXBSJMROJZJPJ-LBPRGKRZSA-N	296.378	2.686	0	50	CFAA	
CC(C)n1ccnc1CN(C)C[C@H](C)CN1CCCC1	219772195	YSKMSRYTDYWEAS-HNNXBMFYSA-N	278.444	2.628	0	50	CFAA	
CO[C@@H]1CCCCC[C@@H]1NC(=O)N[C@@H]1CCCC[C@H]1OC	240626724	HIXRXMUDIFTBGX-GBJTYRQASA-N	298.427	2.591	0	50	CFAA	
O=C([C@H]1CSc2ccccc21)N1CCC[C@H]1c1ncc[nH]1	242140865	WPXOZQGPSAMSKV-STQMWFEESA-N	299.399	2.963	0	50	CFAA	
CC(C)c1noc([C@@H]2CCCN2Cc2cccnc2N)n1	77394261	ATANZRPYRPWFPU-LBPRGKRZSA-N	287.367	2.507	0	50	CFAA	
Cc1cc(CN(C)CC[C@H](N)C(C)C)ccc1F	133404851	SAAHHGLWEMNQJR-HNNXBMFYSA-N	252.377	2.939	0	50	CFAA	
CC(C)CNc1nc(C(=O)Nc2cccnc2)cs1	40284641	WRWZKNGGDABQIL-UHFFFAOYSA-N	276.365	2.858	0	50	CFAA	
CCSCCNC(=O)c1cc2cc(C)ccc2n1C	97813597	APUMGOJPVMWDRS-UHFFFAOYSA-N	276.405	2.970	0	50	CFAA	
CCc1ncc(C(=O)N2CC[C@@H](c3ccccc3F)C2)cn1	95354374	OZZAHJMPSCBTGL-GFCCVEGCSA-N	299.349	2.808	0	50	CFAA	
Cc1csc([C@@H](C)N(C)C(=O)c2ncoc2C)n1	97785392	VRXSRTSACLFMBS-MRVPVSSYSA-N	265.338	2.581	0	50	CFAA	
O=C(c1ccc[nH]1)N1CCCN(c2ccc(F)cc2)CC1	91933228	AOVVUYUDNYAUNF-UHFFFAOYSA-N	287.338	2.506	0	50	CFAA	
CCCc1noc(-c2cccc(Cn3cccn3)c2)n1	95391206	WEEYWNWJBBDAGE-UHFFFAOYSA-N	268.320	2.934	0	50	CFAA	
Cc1ccccc1-n1cc(CN(C)Cc2c[nH]cn2)cn1	97634961	QTUACZSKNHHAQE-UHFFFAOYSA-N	281.363	2.536	0	50	CFAA	
CO[C@@H]1CCCN(Cc2cncn2C2CCCCC2)C1	243957117	CFZLCLKTHNMEAP-MRXNPFEDSA-N	277.412	2.999	0	50	CFAA	
O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H]1CCOC1	247497830	DNLRDENHONRPGP-JTQLQIEISA-N	292.335	2.924	0	50	CFAA	
CC(=O)Nc1ccccc1-c1ccc(C(C)=O)cn1	390822246	DLQQLLNYEZWXKV-UHFFFAOYSA-N	254.289	2.910	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1cc(CN2CCCC2)cs1	822564339	WKEFRMTWEBYEEN-CQSZACIVSA-N	296.436	2.639	0	50	CFAA	
Cc1ccc2c(=O)n(CCC[C@@H]3CCOC3)cnc2c1C	584898501	KFNYMUJWPKKCAE-CQSZACIVSA-N	286.375	2.830	0	50	CFAA	
CC(C)(C)n1ncnc1-c1csc(-c2ncccn2)n1	670458912	VGWJLEMIPGWQCV-UHFFFAOYSA-N	286.364	2.614	0	50	CFAA	
O=C(O)c1cccc(-c2cc(C(=O)O)ccc2F)c1	65339802	IEJDNRSWYBPIET-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	in-vitro
CC1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC1	1875296685	IYDLEWDSJIECBR-UHFFFAOYSA-N	293.798	2.938	0	50	CFAA	
COc1cnccc1[C@H](C)Nc1ccc(NC(C)=O)cn1	1875285120	CTYCPHOVSQIFIV-JTQLQIEISA-N	286.335	2.617	0	50	CFAA	
Cc1nccnc1[C@H](C)NC(=O)Cc1ccc(Cl)cc1	874667864	SXXJBJRIRGVUCC-NSHDSACASA-N	289.766	2.858	0	50	CFAA	
O=C(c1cccc2cncn12)N1CC[C@H](c2ccccc2)C1	1875337280	VPEVEUQABNHCCJ-HNNXBMFYSA-N	291.354	2.964	0	50	CFAA	
CCc1nccn1C[C@H](C)NCCOc1ccccc1F	952870082	UNWIMPIJUSJBSW-ZDUSSCGKSA-N	291.370	2.642	0	50	CFAA	
O=C(OCc1ncc(Cl)s1)c1cscn1	772064404	LZLPGWJQBUCWTQ-UHFFFAOYSA-N	260.727	2.610	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1ccccc1C(F)(F)F	16651872	CNLTWTTWVJSPEZ-VIFPVBQESA-N	273.254	2.614	0	50	CFAA	
CSc1ccc(C(=O)NC2(C(=O)O)CCCC2)cc1	37419599	HWKWZBLPBFLPJQ-UHFFFAOYSA-N	279.361	2.536	0	50	CFAA	
Cc1csc(CN(C)CC2CCC3(CC2)OCCO3)n1	170612231	KXQMAKUYOJXJKN-UHFFFAOYSA-N	296.436	2.817	0	50	CFAA	
Cc1cccc(CN(C)C(=O)c2onc3c2CCCC3)n1	669074285	FUERRTPATXGKCM-UHFFFAOYSA-N	285.347	2.529	0	50	CFAA	
C=CC(=O)N1CCC[C@@H]2O[C@H](c3ccccc3)C[C@@H]21	585124644	KUMYYMADWUVGBS-KKUMJFAQSA-N	257.333	2.694	0	50	CFAA	
CCO[C@H](CNC(=O)NCc1ccncc1)c1ccccc1	193332959	DCNNQCQHOCOQHO-MRXNPFEDSA-N	299.374	2.659	0	50	CFAA	
COc1ccc(NC(=O)N2CC[C@H](c3cccnc3)C2)cn1	570960782	WWYUKOPJJGSZIM-ZDUSSCGKSA-N	298.346	2.507	0	50	CFAA	
Cc1cc(CN2CCC[C@@H](c3ccnc(C)n3)C2)nc(C)n1	659849200	OJFIQRVIZDTYRZ-OAHLLOKOSA-N	297.406	2.571	0	50	CFAA	
C=CC(=O)NCc1c(Cl)cccc1OC(F)F	1120460078	ARTQSHWQPDYUIZ-UHFFFAOYSA-N	261.655	2.744	0	50	CFAA	
Cc1ccc(Cl)cc1CNC(=O)c1oc(CO)cc1C	1615907679	VGQIHQNZGZHQLJ-UHFFFAOYSA-N	293.750	2.972	0	50	CFAA	
CN(CCn1cnc2ccccc21)c1ccncc1F	1857668330	OVRJSWURQMNNJQ-UHFFFAOYSA-N	270.311	2.707	0	50	CFAA	
Cc1cc(-c2ccc3sc(C)nc3c2)nc(=N)[nH]1	1857721373	LVJRZVGRTFOYLL-UHFFFAOYSA-N	256.334	2.783	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)C1Cc3ccccc3C1)C2	1772813423	AETUYQNSXPPYOV-NVXWUHKLSA-N	255.361	2.660	0	50	CFAA	
Cc1cc(-c2cc(NC(C)C)nc(N)n2)c(F)cc1O	1772706969	QIQBKYXKEDKFTR-UHFFFAOYSA-N	276.315	2.699	0	50	CFAA	
N[C@H](c1ccccc1)c1nnc(N2CCC3(CCCC3)C2)o1	1772707174	WRFLFKIMYXXVAD-CQSZACIVSA-N	298.390	2.888	0	50	CFAA	
CC(C)(C)C1CCC(C(=O)N2C[C@H]3C[C@H](O)[C@H]3C2)CC1	1772707586	XKVRVNCVBUAIEM-PPJOZLOBSA-N	279.424	2.678	0	50	CFAA	
Cc1ncc(-c2nccn2-c2cccc3c2CCO3)cn1	1772806930	HMPJENFRPHRMPF-UHFFFAOYSA-N	278.315	2.573	0	50	CFAA	
Cc1ccccc1C(=O)NCCN(C)c1ccccc1	12611666	LROMEEPHRGXWCO-UHFFFAOYSA-N	268.360	2.861	0	50	CFAA	
O=C(Nc1nccs1)c1cn2cc(Cl)ccc2n1	13690219	CVQVJJKRFRPKSE-UHFFFAOYSA-N	278.724	2.697	0	50	CFAA	
CCC(=O)Nc1cccc(C(=O)NCc2ccco2)c1	14837124	APOGWTQIWGYXOP-UHFFFAOYSA-N	272.304	2.558	0	50	CFAA	
Cc1cc(Cc2nc(Cc3cccs3)no2)on1	19110873	QETYUKSCOVRTHL-UHFFFAOYSA-N	261.306	2.609	0	50	CFAA	
O=C(c1ccnnc1)N1CCCC[C@@H]1c1ccc(F)cc1	19112407	YVQYMURLFGVWMQ-OAHLLOKOSA-N	285.322	2.983	0	50	CFAA	
C[C@H](c1nccs1)N(C)Cc1ccc2nn[nH]c2c1	19812646	BMNTZJOPTLHBLO-SECBINFHSA-N	273.365	2.607	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2[C@H](C)C=C(C)C[C@H]2C1=O	169705059	LSBATRZOYAFSTE-JMSVASOKSA-N	285.343	2.787	0	50	CFAA	
CCCCc1ncc(-c2nccn2-c2cnn(CC)c2)[nH]1	1857688731	YKNRHDQDEKJOJY-UHFFFAOYSA-N	284.367	2.821	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)NCCC[C@H]2CCCCO2)C[C@@H](C)O1	248713751	DPJXJALRLTTZLT-LXTVHRRPSA-N	298.427	2.591	0	50	CFAA	
CO[C@H](C)C(=O)Nc1ccc(-c2noc(C(F)F)n2)cc1	253411909	ZLCYYZNZMKURJS-SSDOTTSWSA-N	297.261	2.648	0	50	CFAA	
O=C(O)c1ccc(CN2CCCC[C@@H]2c2cn[nH]c2)cc1	263575756	PNDUQBGBEQCFLF-OAHLLOKOSA-N	285.347	2.835	0	50	CFAA	
O=C(CC[C@H]1CCCO1)N1CCO[C@H](c2cccs2)C1	161514299	WPLFBVFNWGVKQX-OLZOCXBDSA-N	295.404	2.607	0	50	CFAA	
O=C(O)CC[C@H](Cc1ccccc1)NC(=O)C1=CCCC1	909530212	BVTJGYRZIFYIMN-OAHLLOKOSA-N	287.359	2.689	0	50	CFAA	
NC[C@@H]1CCCCN1C(=O)c1cc(-c2ccccc2)ccn1	911718462	BBKKHEYCTJSICR-INIZCTEOSA-N	295.386	2.702	0	50	CFAA	
O=S(=O)(NCCCc1ccccc1)c1ccc(F)cc1	2751689	HUJYJUVNQWLXIK-UHFFFAOYSA-N	293.363	2.737	0	50	CFAA	
COC1(c2noc([C@@H](O)c3ccccc3)n2)CCCC1	228232972	UZUVEQBEWDOJLP-LBPRGKRZSA-N	274.320	2.567	0	50	CFAA	
O=C(NC1CC1)c1cccc(NC(=O)c2cccs2)c1	7135460	PJNURONKGVGFHI-UHFFFAOYSA-N	286.356	2.893	0	50	CFAA	
CNc1ncc(C(=O)NCc2ccc(F)c(Cl)c2)s1	130679848	JXRKMZKKELEDRT-UHFFFAOYSA-N	299.758	2.907	0	50	CFAA	
c1ccc(O[C@@H]2CCN(Cc3nccs3)C2)cc1	662064481	RRAQFNWLDOWETL-CYBMUJFWSA-N	260.362	2.796	0	50	CFAA	
CCOC[C@@H](Nc1cc(N2CCCC2)ncn1)C(C)C	343208474	SIYYLTCYNQHBLE-CYBMUJFWSA-N	278.400	2.550	0	50	CFAA	
c1cnn(-c2ccc(-c3cnc4cnccn34)cc2)c1	2100556884	UNDVOBNZSPKYCD-UHFFFAOYSA-N	261.288	2.582	0	50	CFAA	
CN(C)N1C(=O)[C@H](c2ccccc2)c2ccccc21	101363160	PSUGEIRABFVCPF-OAHLLOKOSA-N	252.317	2.642	0	50	CFAA	
CCc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1	3824	VJBQGFHNVHXMMQ-MRXNPFEDSA-N	297.354	2.675	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H]3CCCC(F)(F)[C@H]3O)c2c1	413582443	RKSQWEHQHPHVLK-OLZOCXBDSA-N	293.317	2.899	0	50	CFAA	
Cc1cc(C)n2c(SCC(=O)c3ccccc3)nnc2n1	94412	PCJDGLWWXGZPPM-UHFFFAOYSA-N	298.371	2.716	0	50	CFAA	
COc1ccc(-c2nc3ccccc3c(=O)o2)c(OC)c1	188937	PBSVQICNKJWHMS-UHFFFAOYSA-N	283.283	2.872	0	50	CFAA	
CC[C@@H](COC)NC(=O)Nc1ccc(Cl)cc1	407525	OSHVFEDQECYYCS-JTQLQIEISA-N	256.733	2.887	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C	1067373	HKSSGKHOXWEHSD-QWHCGFSZSA-N	297.420	2.861	0	50	CFAA	
CCCCN(CC)C(=O)Cn1c(=O)sc2ccccc21	2493774	VGNVUZFCJHDWNJ-UHFFFAOYSA-N	292.404	2.712	0	50	CFAA	
O=C1NCCC[C@]12CCCN2Cc1ccc(F)c(Cl)c1	2356134422	MFPGLRPKSQMZNU-HNNXBMFYSA-N	296.773	2.724	0	50	CFAA	
C[C@H](NC(=O)C(=O)Nc1ccc(F)cc1)c1ccccc1	2898163	LNRXNHJHFJNTMP-NSHDSACASA-N	286.306	2.642	0	50	CFAA	
Cc1ccc(OS(=O)(=O)CCOc2ccccc2)cc1	4774853	SGEXPHLVUUFRJN-UHFFFAOYSA-N	292.356	2.783	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nccs1	7976810	QDSGPXJNDPUNJY-MRVPVSSYSA-N	266.297	2.688	0	50	CFAA	
C/C(Cl)=C/CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	100818988	CBHPBOTXQNCRNL-UPINEFLWSA-N	274.147	2.647	0	50	CFAA	
Cc1cccc(N2CCN(Cc3[nH]cnc3C)CC2)c1C	23281642	JROILDIDMSOECR-UHFFFAOYSA-N	284.407	2.657	0	50	CFAA	
CN(C(=O)[C@H]1CCOc2ccccc21)c1ccccn1	134559215	QFKZILCTCVGCMN-ZDUSSCGKSA-N	268.316	2.611	0	50	CFAA	
COc1ccc2nc(N3CCCN(C)CC3)cc(C)c2c1	23634218	XBYBQHGKIFQNPN-UHFFFAOYSA-N	285.391	2.694	0	50	CFAA	
CCN1CCCC[C@H]1CNc1nnc(C(C)C)s1	301748207	ZXWNBIQJKYLIAG-NSHDSACASA-N	268.430	2.948	0	50	CFAA	
Cc1ncccc1C(=O)N1Cc2cnc(CC(C)C)nc2C1	67784545	PYSUKYVUKAAVTG-UHFFFAOYSA-N	296.374	2.535	0	50	CFAA	
Ic1ccc(-c2ccno2)cc1	158746	TYNWYXFACGRXMG-UHFFFAOYSA-N	271.057	2.946	0	50	CFAA	
c1ccc(COC(CN2CCCC2)CN2CCCC2)cc1	218672	IBMPUALBEUMVNC-UHFFFAOYSA-N	288.435	2.763	0	50	CFAA	
CCc1ccc(CN2CCCC[C@H]2CCCO)o1	215211568	JXYXLWRBKDHFSV-ZDUSSCGKSA-N	251.370	2.969	0	50	CFAA	
O=C1CCC(=O)N1Cc1nc([C@@H]2C[C@H]3CC[C@H]2C3)cs1	329876536	IDBRQNAQLRIXLK-GARJFASQSA-N	290.388	2.696	0	50	CFAA	
Cc1noc(-c2ccc(-c3cccc4ccnn34)nc2)n1	72170283	ALAYXWKARUOLBD-UHFFFAOYSA-N	277.287	2.755	0	50	CFAA	
C[C@H](N[C@H]1CCCc2cn[nH]c21)c1cccc(O)c1	282249072	JKPMJIGBEQDDHI-HZMBPMFUSA-N	257.337	2.844	0	50	CFAA	
Cc1ccc(CNC2CCN(c3nccs3)CC2)cn1	253415570	IYFBSPBQDNYXOL-UHFFFAOYSA-N	288.420	2.605	0	50	CFAA	
COC(=O)CCN1CC[C@H]1c1ccc(Cl)cc1	253417253	TUEZNEYDQQSEPK-LBPRGKRZSA-N	253.729	2.650	0	50	CFAA	
COc1cccc(CNC(=O)c2cc(F)ccc2Cl)n1	339557694	PCCBQUMZRBGAFZ-UHFFFAOYSA-N	294.713	2.813	0	50	CFAA	
O=C(CCc1ccccc1C(=O)O)N[C@@H]1CC=CCC1	262209100	PLVZSVNWJAXGHP-CYBMUJFWSA-N	273.332	2.542	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)CCC(F)(F)F	223079807	RQVZPLUENTVJJO-UHFFFAOYSA-N	291.317	2.760	0	50	CFAA	
CC[C@H](N)C(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1	177970410	QSPOTVYNAFDNEQ-ROUUACIJSA-N	294.398	2.898	0	50	CFAA	
CCN(CCCCO)C(=O)Nc1ccc(F)c(C)c1	96148653	GQGKNFRWJRESBI-UHFFFAOYSA-N	268.332	2.760	0	50	CFAA	
CC(C)(Oc1ccccc1)c1nc([C@@H]2CCOC2)no1	96164961	UJAOKHONAPVICO-LLVKDONJSA-N	274.320	2.888	0	50	CFAA	
CCc1nc(CN2C(=O)OC[C@@H]2C(C)C)cs1	95515132	XOMDRTUZBIONQM-SNVBAGLBSA-N	254.355	2.682	0	50	CFAA	
CSCCCN1CC[C@@H](Cc2cccc(CO)c2)C1	91551493	VDAOIUREZWIVDS-HNNXBMFYSA-N	279.449	2.796	0	50	CFAA	
COCc1cc(NCc2coc(-c3ccccc3)n2)ncn1	91574177	GAJUIQGXDJCHFR-UHFFFAOYSA-N	296.330	2.890	0	50	CFAA	
C[C@@H](NCc1cnns1)c1nc(C2CCCCC2)no1	295852997	XSWJVMJNFAGHLJ-SECBINFHSA-N	293.396	2.820	0	50	CFAA	
Cc1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)nc1	299742452	JGFJQIQXIRDPJN-DLBZAZTESA-N	283.375	2.795	0	50	CFAA	
Cc1cc(C(=O)O)nc(-c2ccc([C@@H](C)N(C)C)cc2)n1	534644193	HUTCMNOMDNAVLQ-LLVKDONJSA-N	285.347	2.773	0	50	CFAA	
COC(=O)c1ccc2c(c1)c(Br)cn2C	149328952	VPGHQTXRLNUGTM-UHFFFAOYSA-N	268.110	2.727	0	50	CFAA	
CC(C)c1nnsc1CNC(=O)Nc1ccc(F)nc1	299771415	ZPNXVLZHFPQTOI-UHFFFAOYSA-N	295.343	2.517	0	50	CFAA	
O=C(Cc1ccsc1)N1CCN(CC2CCCC2)CC1	584898361	OHTFDNKLBNKDAL-UHFFFAOYSA-N	292.448	2.625	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)c2cccc(F)c2OC)C1	584885341	HZIHXODETOESLS-LBPRGKRZSA-N	295.354	2.723	0	50	CFAA	
CN(Cc1nn(C)c2cccc(Cl)c12)C[C@@H]1CCOC1	670458257	WNYQZLDHWIJVJY-NSHDSACASA-N	293.798	2.695	0	50	CFAA	
CC1([C@H](NC(=O)c2cc3cccc(F)c3o2)C(=O)O)CC1	1875277670	XSJWZXUFRCTGRG-GFCCVEGCSA-N	291.278	2.555	0	50	CFAA	
Cc1cc2c(cc1NC(=O)CCCCC[C@H](C)O)OCO2	888098061	BYKQTNVKRUSZIS-LBPRGKRZSA-N	293.363	2.994	0	50	CFAA	
Cc1nc(C(=O)N[C@@H]2CCCN(C)c3ccccc32)c(C)o1	408520415	CSRPTMAIEHLJQE-CQSZACIVSA-N	299.374	2.993	0	50	CFAA	
C[C@H](O)c1cnc(CN(C)C2CCCCC2)s1	585085273	ASTPWKUCQARZDG-JTQLQIEISA-N	254.399	2.961	0	50	CFAA	
CCN(C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1cnn(C)c1	585091162	ONBOXALHGPRUIT-AVGNSLFASA-N	261.369	2.599	0	50	CFAA	
C[C@]1(C(=O)NC[C@@H]2CCCC[C@H]2O)CCc2ccccc21	648794355	KXLIVAUKGAIFSH-LESCRADOSA-N	287.403	2.558	0	50	CFAA	
O=C(Nc1ccc(Cl)cn1)NC1CC2(CC2)C1	1857531572	WFEHKIVJEFVKQZ-UHFFFAOYSA-N	251.717	2.799	0	50	CFAA	
O=S(=O)(Nc1ccccc1F)c1ccccc1F	464767	JMLSCNMMPKJAQU-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
Cc1ncc(Cl)c(NCCC[C@@H]2CCOC2)n1	1704337109	VONVPGXTRNEVOD-SNVBAGLBSA-N	255.749	2.667	0	50	CFAA	
CCOc1cccc(/C=C2\SC(=O)N(CC)C2=O)c1O	1104105	SABNLMCPORMDRH-FLIBITNWSA-N	293.344	2.847	0	50	CFAA	
CC[C@@H]1C[C@H]1NC(=O)c1cnc(C(C)(C)C)s1	225499331	SJZXGHJPTMQXRG-RKDXNWHRSA-N	252.383	2.969	0	50	CFAA	
CC(=O)Nc1ccc(Br)cc1C(C)=O	5884313	SGHNZIRCTDCQPX-UHFFFAOYSA-N	256.099	2.610	0	50	CFAA	in-vitro
Cc1ccc(-c2nccn2-c2ccc3c(c2)nnn3C)nc1	1775978580	AFFPEYBQAUIBQD-UHFFFAOYSA-N	290.330	2.524	0	50	CFAA	
O=C(c1ccc(N2CCCCC2)cc1)N1CCCC1	14398021	BXIHDADQIUEHKQ-UHFFFAOYSA-N	258.365	2.913	0	50	CFAA	
Cc1cc(C)nc(Nc2nc(COc3ccccc3)n[nH]2)n1	17015453	JLJZLLDALDSFQD-UHFFFAOYSA-N	296.334	2.534	0	50	CFAA	aggregator
Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1	18177992	ZOVIHJUPKVOGKF-UHFFFAOYSA-N	275.164	2.986	0	50	CFAA	in-vitro
C/C=C/C(=O)N1C(=O)N(C)[C@H](C)[C@@H]1c1ccccc1	5494773	FYSBVGGWFCSMDN-RWGNHTRMSA-N	258.321	2.586	0	50	CFAA	
O[C@H]1Cc2ccccc2[C@H]1n1ccnc1-c1ccco1	1875248185	BQKJOIYXFXLGCW-DZGCQCFKSA-N	266.300	2.650	0	50	CFAA	
CCCCOc1ccc([C@@H](N)CC(=O)OCC)cc1	4237675	FLGOHNJLZLMFIS-AWEZNQCLSA-N	265.353	2.819	0	50	CFAA	in-vitro
COc1nscc1[C@@H](C)NCc1c(C)noc1C	1875273897	CPMCKHMSCQOCOR-SSDOTTSWSA-N	267.354	2.607	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)N[C@H]1C=CCC1	855424166	CBWWAXNAQICUJA-JTQLQIEISA-N	251.713	2.797	0	50	CFAA	
CCC1(CC)CN(C(=O)c2ccc(F)c(O)c2)CCO1	221224656	LYXPIIUSCPSBEX-UHFFFAOYSA-N	281.327	2.563	0	50	CFAA	
CC(C)n1cc(NC(=O)c2cn(C)c3ccccc23)nn1	2325781790	MRBJGVSBPHRPRL-UHFFFAOYSA-N	283.335	2.603	0	50	CFAA	
COc1ccc(C(=O)N2CCCC[C@@H]2C)cc1OC	288308	CAXTUNJFVUCOIK-NSHDSACASA-N	263.337	2.718	0	50	CFAA	
COCCNC(=O)/C=C/c1c(Cl)cccc1Cl	1913665	PCTFQAFWZPULIH-AATRIKPKSA-N	274.147	2.769	0	50	CFAA	
CC(C)=CCC[C@H](C)CCN1CCC(C(N)=O)CC1	2498576	DVOASVJVXRISMV-AWEZNQCLSA-N	266.429	2.956	0	50	CFAA	
O=C1OC(c2ccccc2)=N[C@H]1Cc1ccccc1	2530991	RWJSXVNLBHUVDP-AWEZNQCLSA-N	251.285	2.601	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc(C(=O)O)cc2)c(CO)c1	2356144280	PUONFXDEIFGCRR-UHFFFAOYSA-N	285.343	2.606	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)c2ccc(NC(C)=O)cc2)cc1	3089754	RMSWUMRLQTYSPJ-UHFFFAOYSA-N	296.326	2.834	0	50	CFAA	
O=C(O)C[C@@H](c1ccsc1)N1Cc2ccccc2C1=O	3855995	XZFCONXROBVTJR-ZDUSSCGKSA-N	287.340	2.920	0	50	CFAA	
Cc1ccccc1OCC(=O)OCCN(C)C(C)(C)C	4616677	HMONDMXKJQSQMQ-UHFFFAOYSA-N	279.380	2.647	0	50	CFAA	
CCc1nnc2c(-n3nc(C)cc3C)nc3ccccc3n12	6791620	MEJJBOHOPNCVGJ-UHFFFAOYSA-N	292.346	2.642	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2	101159374	GANLQAXBMFJFQF-MQYQWHSLSA-N	283.302	2.527	0	50	CFAA	
COCCC(=O)N[C@H](c1ccccc1)c1ccco1	171262412	CPNMRUHZPIAEKB-OAHLLOKOSA-N	259.305	2.522	0	50	CFAA	
Cc1cc(CN2c3ccccc3CC[C@H]2CCO)on1	425489521	LSOHVKBCVYNOBV-AWEZNQCLSA-N	272.348	2.687	0	50	CFAA	
C[C@@H]1COCCN1c1ccc(NCc2cccnc2)cc1	151255789	SPBQNLKHZSTQMU-CQSZACIVSA-N	283.375	2.919	0	50	CFAA	
CCc1ccc(C[C@]2(O)C[C@H](C)N(C)C[C@@H]2C)cc1	4342784	CZHRRKKPZIBEFS-GRDNDAEWSA-N	261.409	2.883	0	50	CFAA	
Cn1ccc(CN[C@@H]2CC[C@@H](c3cccc(F)c3)C2)n1	253428669	KJNRBWPVNPBNGQ-UKRRQHHQSA-N	273.355	2.985	0	50	CFAA	
Cc1ccccc1-c1noc([C@H](C)N2CC(O)(C3CC3)C2)n1	365698742	ARWRZEKDMSTGEU-LBPRGKRZSA-N	299.374	2.563	0	50	CFAA	
O=C(Nc1cccc(OCC(F)F)n1)c1ccco1	133038589	CWMGMRHDJLRAPC-UHFFFAOYSA-N	268.219	2.571	0	50	CFAA	
Cc1nc(CC(C)C)c(NC(=O)C2CC(C)(O)C2)s1	450130624	LUWGVZAQEFYSGB-UHFFFAOYSA-N	282.409	2.750	0	50	CFAA	
CN(C)[C@H]1CCN(Cc2ccc(CCC(C)(C)O)cc2)C1	72448181	YZPKZQDEVQNUJZ-KRWDZBQOSA-N	290.451	2.526	0	50	CFAA	
Cc1c[nH]cc1C(=O)N(C)[C@@H](CO)c1ccc(Cl)cc1	456085576	XDABEVQJDKJLKJ-AWEZNQCLSA-N	292.766	2.782	0	50	CFAA	
CCc1cccnc1-c1noc([C@H](OC)C2CC2)n1	289008305	KDULXYWRQNLSGK-GFCCVEGCSA-N	259.309	2.792	0	50	CFAA	
CCCOc1ccc(Cl)cc1C(=O)N1CC[C@H](CN)C1	178521899	ZCYLRAPXVJVVFR-LLVKDONJSA-N	296.798	2.550	0	50	CFAA	
COc1ccc(CC[C@H](C)N2C[C@@H]3CC[C@H](C2)[C@H]3N)cc1	426509186	ADLANHYAURTMHM-SCNOPHJPSA-N	288.435	2.685	0	50	CFAA	
O=C(Nc1cc(Cl)ccn1)OCC(F)(F)F	236125604	ISRMBSQLIBUNLI-UHFFFAOYSA-N	254.595	2.846	0	50	CFAA	
O=C(c1cccnc1-c1ccncc1)N1CCCCC1	97574968	IMUUZPQJFTXYEX-UHFFFAOYSA-N	267.332	2.770	0	50	CFAA	
c1nc(N2CCC[C@@]3(CCOC3)C2)c2sccc2n1	95360045	SSRBJOYQWBXGFP-CQSZACIVSA-N	275.377	2.698	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(c2ncncc2C(C)C)C1	91350674	KPCYEVLLMQAAMW-OAHLLOKOSA-N	277.368	2.681	0	50	CFAA	
C[C@@H]1CCN(CCC(=O)O)[C@@H]1c1cccc(F)c1	237429591	PIAXAFWMWNUATA-YGRLFVJLSA-N	251.301	2.683	0	50	CFAA	
COC(=O)Nc1ccc(-c2ccc(C)nc2N)cc1	96132095	STLYQXLASQBOHG-UHFFFAOYSA-N	257.293	2.818	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1	246136031	JYJHSLUYZXXUPP-ZHAHWJHGSA-N	273.785	2.586	0	50	CFAA	
Cc1cncc(CNC(=O)[C@H]2[C@H]3c4ccccc4C[C@H]32)c1	626292460	RGOHSCVMAGTGCW-IXDOHACOSA-N	278.355	2.592	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCCOC2CCCC2)n1	534639441	USUIKNVNRJWXEM-AWEZNQCLSA-N	279.428	2.827	0	50	CFAA	
COc1ccc(CCN(C)C(=O)[C@H]2CC2(C)C)cc1OC	824547292	YBBFIZKDXFCQHR-CYBMUJFWSA-N	291.391	2.751	0	50	CFAA	
COc1ccc(C2(CN[C@H]3CCOC3)CCCC2)cc1	584894523	KUDYCRJZJXEOGF-HNNXBMFYSA-N	275.392	2.886	0	50	CFAA	
CCN(CC)C(=O)c1cc(NC2CC2)ncc1Cl	1875311646	IPCPRUSCPNSMBT-UHFFFAOYSA-N	267.760	2.791	0	50	CFAA	
C=CC(=O)N[C@@H](CC1CC1)c1ccc(Cl)cn1	1875376532	ZYNHVPQAHFKIRR-LBPRGKRZSA-N	250.729	2.878	0	50	CFAA	
CC(=O)NCCCN[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2c1ccccc1	1875310854	FEVBXYZFPLZKEV-WNRNVDISSA-N	286.419	2.685	0	50	CFAA	
OC1(CCn2cc(-c3cccnc3Cl)cn2)CCC1	1875278984	BQKYUOKKRUDFAS-UHFFFAOYSA-N	277.755	2.904	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2ccco2)cc1Cl	952977203	ABYQDFQBPNZHHP-UHFFFAOYSA-N	292.722	2.935	0	50	CFAA	
O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21)c1ccc(F)cc1	245229627	CEGZNVJNBYIMCF-OPYWOCCESA-N	259.324	2.848	0	50	CFAA	
Cc1ccc(C2(CNC(=O)Cc3ncc[nH]3)CCC2)cc1C	1412087483	LGSXVJVMMXPVCT-UHFFFAOYSA-N	297.402	2.807	0	50	CFAA	
O=C(Nc1cccnc1C1CC1)c1n[nH]c2c1CCCC2	1774496167	VOMDYEMTJLKDLU-UHFFFAOYSA-N	282.347	2.813	0	50	CFAA	
CN(CCc1cccs1)[C@H]1Cc2ccccc2[C@@H]1O	271901296	GVFKIVFMTIHTFR-HOTGVXAUSA-N	273.401	2.881	0	50	CFAA	
Cc1cc(C)cc([C@H](O)COc2cc(C)c(C)nn2)c1	304356591	SKUPPBMGEDOFLJ-OAHLLOKOSA-N	272.348	2.823	0	50	CFAA	
CC[C@H](NCC(C)(C)C(=O)NC)c1cccs1	170594415	RZCKRNXHECJMCM-JTQLQIEISA-N	254.399	2.561	0	50	CFAA	
Cn1nccc1[C@@H](OC(=O)c1ccoc1)c1ccccc1	170606615	FYJWQCOMMFQNCI-HNNXBMFYSA-N	282.299	2.960	0	50	CFAA	
C[C@@H]1CCCN(C(=O)Nn2cnc3ccccc32)[C@@H]1C	170644617	LKLFTLLJSKSBKR-VXGBXAGGSA-N	272.352	2.820	0	50	CFAA	
C[C@H](NC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1)c1cc(O)n[nH]1	585131505	XMOKNSNJANRSSK-VWYCJHECSA-N	279.384	2.755	0	50	CFAA	
CCC(CC)C(=O)N[C@@H]1CCCC[C@@H]1n1cccn1	193118312	WOKQFUQADNADRC-KGLIPLIRSA-N	263.385	2.919	0	50	CFAA	
CCOC(=O)CN(C(=O)c1ccoc1Cl)C(C)(C)C	193840122	LVKGNWGXLHFMTI-UHFFFAOYSA-N	287.743	2.737	0	50	CFAA	
Cc1ncncc1[C@H](C)NC[C@@]1(C)CCO[C@@H]1C1CC1	571418439	YEROYFKUQAHCID-IUIKQTSFSA-N	275.396	2.641	0	50	CFAA	
Cc1ncncc1[C@H](C)NC[C@]1(C)CCO[C@H]1C1CC1	571418441	YEROYFKUQAHCID-UVBJJODRSA-N	275.396	2.641	0	50	CFAA	
O=C1CC[C@H](N2C[C@H]3CC=CC[C@H]3C2)CCN1CC1CC1	1506419721	VURMJUHENWRANM-BBWFWOEESA-N	288.435	2.676	0	50	CFAA	
CN(C)C(=O)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529158672	IFFAPKAIRGYYFM-LSDHHAIUSA-N	274.364	2.520	0	50	CFAA	
CCC[C@H]1CN(CCOc2ccc(F)cc2)C[C@@H]1N(C)C	216238966	RFGNRUHLMZRMQX-YOEHRIQHSA-N	294.414	2.867	0	50	CFAA	
Oc1cc(I)ccc1Cl	2028900	NNZXUSFOILSDCS-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	in-vitro
Clc1ccc(I)c(Cl)n1	2243485	DPCQIHCGMIPSQV-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	in-vitro
O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(F)cc1F	150266325	AXFAMYZDGIXIEG-UHFFFAOYSA-N	263.247	2.818	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@]3(CCc4c[nH]nc43)C2)c(C)o1	1775976637	BVGWOEHEFZSVSD-QGZVFWFLSA-N	299.374	2.740	0	50	CFAA	
CN(C)C1(CNC(=O)c2ccccc2)CCCCC1	11915652	GMBMAHMMQCNOGV-UHFFFAOYSA-N	260.381	2.681	0	50	CFAA	in-vitro
COc1ccccc1C(=O)Nc1ccccc1C(=O)N(C)C	12137012	ROQODCXOMMFPDN-UHFFFAOYSA-N	298.342	2.649	0	50	CFAA	
COc1cc(OC)cc(C(=O)N[C@@H](C)c2ccncc2)c1	12383958	PFLHMUKQZPVGEH-NSHDSACASA-N	286.331	2.590	0	50	CFAA	
O=c1ccnc(SCc2ccccc2Cl)[nH]1	17946276	LRMVCGYKVVHRCB-UHFFFAOYSA-N	252.726	2.716	0	50	CFAA	
Cc1ccc(C)c(C(=O)N(C)C[C@@H]2CCc3nccn3C2)c1	328640139	XETHQNOPOAJVDH-HNNXBMFYSA-N	297.402	2.835	0	50	CFAA	
Cc1cc(N2CCC[C@@H]2c2nc3c([nH]2)CCCC3)ncn1	328618949	FGULBAVGMXHVME-CQSZACIVSA-N	283.379	2.728	0	50	CFAA	
C[C@H](C(=O)O)N(C)C(=O)[C@@H]1C[C@H]1c1c(F)cccc1Cl	262250993	ZIMCLVPMNCMLFK-IWSPIJDZSA-N	299.729	2.514	0	50	CFAA	
Cc1cc(C)c(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)o1	262480852	YAFSPEJDDGNJRC-UPJWGTAASA-N	291.347	2.754	0	50	CFAA	
O=C(NCc1cncc(F)c1)c1cc(-c2ccccc2)[nH]n1	1645137106	AZDAJCMZONUGQM-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
COc1ccc(CC(=O)OCc2ccccc2)cc1	4430197	MCJLGGZHLZDDGT-UHFFFAOYSA-N	256.301	2.981	0	50	CFAA	
CCNCc1ccccc1NC(=O)[C@@H]1CCCN1C(C)C	911684467	CNQHXYPKEWCYKX-INIZCTEOSA-N	289.423	2.607	0	50	CFAA	
CNC(=O)c1ccc(O[C@@H]2CCCc3cccnc32)cc1	1233980750	OOOUUAYXBVYGQX-OAHLLOKOSA-N	282.343	2.898	0	50	CFAA	
CCCCOC[C@H](O)Cn1c(C)nc2ccccc21	2991142	QSQGPBRFMXHCAZ-CYBMUJFWSA-N	262.353	2.522	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc2C1)c1ccncc1F	226215010	GODWAFJFBOMFLZ-CYBMUJFWSA-N	270.307	2.508	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN[C@H](C)C2(C)CC2)c(C)c1	32577534	DJEBNHZETASRGO-HUUCEWRRSA-N	277.408	2.821	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)[C@@H]1CC[C@H]2C[C@@H]2C1	403353094	GBFYMDHNHCNYSR-DGAVXFQQSA-N	279.380	2.669	0	50	CFAA	
O=C(NCc1ccc2sccc2c1)[C@H]1CCCCN1	828124224	IJPKIZQXDHKLEQ-CYBMUJFWSA-N	274.389	2.660	0	50	CFAA	
Cc1nn2c(-c3ccncc3)nnc2c2ccccc12	1079840	OORANODXPOOSAC-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	
CCn1ncc(Nc2ccc(CC(=O)N(C)C)cc2)c1C	2100483051	OPHCMTBOCAHXAW-UHFFFAOYSA-N	286.379	2.586	0	50	CFAA	
Cc1ccc(CNc2cc(C)cc(S(N)(=O)=O)c2)cc1	2325843131	WGNPPILYXUBADD-UHFFFAOYSA-N	290.388	2.563	0	50	CFAA	
Cc1nocc1NC(=O)Nc1nc(C(C)(C)C)ns1	887739864	HDJLHIWOKHNMOJ-UHFFFAOYSA-N	281.341	2.776	0	50	CFAA	
CC(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1	52132	LEPPRRFECIWLPX-UHFFFAOYSA-N	272.333	2.569	0	50	CFAA	
CC(C)C[C@@H]1C[C@](C)(c2csc(N)n2)OC1=O	181066	CEAWFPSZNRQZTF-PRHODGIISA-N	254.355	2.550	0	50	CFAA	
CC(C)C(=O)Nc1nnc(COc2ccccc2F)s1	449308	ZACNKMSLHRTLRE-UHFFFAOYSA-N	295.339	2.851	0	50	CFAA	
O=C(NCCc1ccncc1)Nc1ccc(F)cc1	471246	ZAHFGZOLTOEUSN-UHFFFAOYSA-N	259.284	2.585	0	50	CFAA	
Cc1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)s1	610296	VHCBEKYZWKDDEA-SCZZXKLOSA-N	285.438	2.634	0	50	CFAA	
C[C@H]1CCCN(C2CCN(Cc3ccccn3)CC2)C1	2484369	BMXPXGQKTHPCSB-HNNXBMFYSA-N	273.424	2.778	0	50	CFAA	
CCOc1ccc(NC(=O)c2ccccc2CC(=O)O)cc1	2562006	PKDKMGZCEXBZGE-UHFFFAOYSA-N	299.326	2.965	0	50	CFAA	
COc1ccccc1CCNC(=O)Cc1ccccc1OC	6742527	ZPASFXMXSRPJJK-UHFFFAOYSA-N	299.370	2.605	0	50	CFAA	
CCC[C@H](N[C@H](C)COC(C)C)C(=O)OC(C)(C)C	225718147	LKYMWXKOGGARLY-OLZOCXBDSA-N	273.417	2.900	0	50	CFAA	
CCc1nnc(NC(=O)Nc2ccc(F)cc2)s1	8743459	NFVDKHAUHOSMIW-UHFFFAOYSA-N	266.301	2.884	0	50	CFAA	
Cc1ccc(CN(C)C(=O)CCc2c(C)noc2C)o1	20351762	KLBGOIPXADQTJI-UHFFFAOYSA-N	276.336	2.784	0	50	CFAA	
Cc1cc(F)cc(NC(=O)NO[C@@H]2CCCCO2)c1	119584548	GBDXBOKUPOEGDJ-GFCCVEGCSA-N	268.288	2.714	0	50	CFAA	
Cc1cnc(N2CC[C@@H](Cc3ccc(F)cc3)C2)nc1	126809214	UZBOZZIUSBORIT-AWEZNQCLSA-N	271.339	2.993	0	50	CFAA	
CC(C)N(CCC(N)=O)Cc1cc2ccccc2o1	65507366	CHRILDSBGNMTQM-UHFFFAOYSA-N	260.337	2.519	0	50	CFAA	
CCc1nsc(N2CCC(Oc3ccccn3)CC2)n1	329107203	HVBOCAHPDVBILF-UHFFFAOYSA-N	290.392	2.543	0	50	CFAA	
COc1ccc(CN2CCCC[C@@H]2CO)c(C)c1C	4951318	UEPBGBFQLXGEFW-OAHLLOKOSA-N	263.381	2.659	0	50	CFAA	
CCOC(=O)CN(C)[C@H]1CCO[C@@H](c2ccc(F)cc2)C1	253392229	NMEQGSJOIDVXSA-LSDHHAIUSA-N	295.354	2.541	0	50	CFAA	
COc1cccc(SCC(=O)N2C[C@H]3CC[C@H]2C3)c1	127542142	RWADFGLCABZCTN-RYUDHWBXSA-N	277.389	2.798	0	50	CFAA	
CC(=O)c1cc(C(=O)N2CC=C(c3ccccc3)C2)n(C)c1	335336273	KJEVNMROTFPGIT-UHFFFAOYSA-N	294.354	2.767	0	50	CFAA	
C[C@@H]1[C@@H](NCCn2cnnc2C2CC2)CCC[C@H]1C	241515578	OGIFXGZKBALTDY-DYEKYZERSA-N	262.401	2.570	0	50	CFAA	
O=C(NCc1ccc(-c2ccccc2)o1)c1cnc[nH]1	338058136	JKEDWFPXTNPMJQ-UHFFFAOYSA-N	267.288	2.600	0	50	CFAA	
c1ccc(CN2CC[C@@H](Oc3ccncc3)C2)cc1	131836893	SQJNXCFMLKRWIE-MRXNPFEDSA-N	254.333	2.735	0	50	CFAA	
CN(Cc1c[nH]cn1)CC1CCN(Cc2ccccc2)CC1	72478762	GHEBTPJFPNDNLV-UHFFFAOYSA-N	298.434	2.754	0	50	CFAA	
O=C(Nc1cccc(O)c1)c1cnc2ccccc2n1	40449756	FJIOSLFQKWCPCO-UHFFFAOYSA-N	265.272	2.588	0	50	CFAA	
CC[C@H](NC(=O)CCCc1ccc(F)cc1)C1CC(O)C1	220106327	VAMULLVOBDFEQF-BCLQGDPASA-N	293.382	2.814	0	50	CFAA	
CNC(=O)c1cccnc1-c1cnc2ccc(F)cc2c1	426371921	BPRUGGYEEUAPRL-UHFFFAOYSA-N	281.290	2.796	0	50	CFAA	
COc1cc(OC)c(F)c(Br)c1F	238405153	YEDAIBIZPKMFIH-UHFFFAOYSA-N	253.042	2.745	0	50	CFAA	
CCc1cnc(NCc2ccccc2Cn2cccn2)nc1	95366995	PREDNFOZZHVXPW-UHFFFAOYSA-N	293.374	2.896	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(Cc2cc(OC)ccc2F)C1	91988538	UPLNXIROSOOFEL-MRXNPFEDSA-N	295.354	2.911	0	50	CFAA	
Cn1ccc2c(-c3nc([C@@H]4CCOC4)no3)cccc21	96165480	KZYCEMOMAWFIPC-SNVBAGLBSA-N	269.304	2.732	0	50	CFAA	
CCc1c(C)sc2ncnc(-c3ccnn3C)c12	426411296	LUQGXIJZHMXEPS-UHFFFAOYSA-N	258.350	2.963	0	50	CFAA	
COC(C)(C)C(=O)NCCc1ccccc1C(F)(F)F	97259213	JXZGVZGTAPORJG-UHFFFAOYSA-N	289.297	2.789	0	50	CFAA	
Cn1ccc2c(OCC(=O)Nc3cccnc3)cccc21	253407885	KGNHDGGQOCNHDP-UHFFFAOYSA-N	281.315	2.591	0	50	CFAA	
Cc1cc(C)n(CCC(=O)N2CCc3ccccc3CC2)n1	734783442	JTJQZLJNADADFN-UHFFFAOYSA-N	297.402	2.517	0	50	CFAA	
C[C@@H]1CN(c2ccnc3ccccc23)C[C@H]1CC(=O)O	722663105	AKOFPWZPLHUQCF-VXGBXAGGSA-N	270.332	2.782	0	50	CFAA	
CCC1CCN(C(=O)c2n[nH]c(C)c2C(F)(F)F)CC1	863948095	GITIULLVLZCQAM-UHFFFAOYSA-N	289.301	2.999	0	50	CFAA	
Cc1nnc(-c2cccc(NC(=O)CC(F)(F)F)c2)n1C	269444683	RVSFSJDLIFKDGO-UHFFFAOYSA-N	298.268	2.681	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](C)C2=CCCCC2)nc(C)n1	670444679	MNYDXXBGRCHXCW-NSHDSACASA-N	259.353	2.712	0	50	CFAA	
COc1nc(C)cc(COC(=O)c2cccc(C)c2F)n1	1875298489	CEVHRJJVGDMFAW-UHFFFAOYSA-N	290.294	2.598	0	50	CFAA	
C/C=C/CN(C(=O)CCCN1CCCCC1=O)[C@H](C)CC	952960020	IIAANWNABRWJLD-CSPWOOARSA-N	294.439	2.982	0	50	CFAA	
CCCN1C[C@H](NCc2ccc(F)c(Cl)c2)CC1=O	952962232	CJSGHAWERCTNTE-LLVKDONJSA-N	284.762	2.580	0	50	CFAA	
CCc1nc(-c2cc(Cl)ccc2OC)n(C)n1	952962640	GLDCOLQVQAZJQD-UHFFFAOYSA-N	251.717	2.707	0	50	CFAA	
Cc1ccc([C@@]2(C)N(O)[C@@H](C)C(c3ccccc3)=[N+]2[O-])o1	952853157	MYDWXFODLRZOJP-LRDDRELGSA-N	286.331	2.854	0	50	CFAA	
CCc1cnc2[nH]cnc(NCC[C@@H]3CCCN(C)C3)c1-2	894168629	YGGNWEPDNGOFMX-LBPRGKRZSA-N	287.411	2.616	0	50	CFAA	
Oc1cc(-c2noc(C3(C(F)F)CCCC3)n2)ccn1	896903117	LWKOEYREUBICFG-UHFFFAOYSA-N	281.262	2.914	0	50	CFAA	
Cc1cnc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)[nH]1	1775999158	OSDREUDOKIIUHG-AATRIKPKSA-N	291.380	2.519	0	50	CFAA	
Cc1ccc(C(=O)NCc2cnc3n2CCC3)cc1Cl	1363570064	JKOFYLQLWVGEBB-UHFFFAOYSA-N	289.766	2.721	0	50	CFAA	
CS(=O)(=O)c1ccc(NCCC[C@@H]2CCCCO2)cc1	273940731	LOSWCJMHBYTLFC-AWEZNQCLSA-N	297.420	2.851	0	50	CFAA	
CCNc1ccc(Cl)cc1C(=O)OCC1(C)COC1	170611747	FOHFJRCAFPUXKI-UHFFFAOYSA-N	283.755	2.965	0	50	CFAA	
COc1ccc([C@@H](C)CC(=O)Nc2nccc(C)n2)cc1	194670103	PZJBMYYOHGZFRY-NSHDSACASA-N	285.347	2.926	0	50	CFAA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc1	78544	ZGLJWRFLQYAIRP-RVDMUPIBSA-N	297.310	2.551	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N2CCN(C3CC3)C[C@@H]2C)c1	1457874744	JPMUOCUUJMDMSL-HNNXBMFYSA-N	286.419	2.541	0	50	CFAA	
C[C@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@@H](C)O1	16663228	FWYRCAYEZAECOT-IYBDPMFKSA-N	288.435	2.760	0	50	CFAA	
COCCCNC(=O)/C=C/c1ccc(C(C)C)cc1	2752243	YDZRCPKOUQLNNG-JXMROGBWSA-N	261.365	2.976	0	50	CFAA	
CNC(=O)c1ccnc(-c2cnc3cccc(F)c3c2)c1	1875246197	AHYAXUZUOMCSOB-UHFFFAOYSA-N	281.290	2.796	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)NC1CCCCC1	302289	XWHSQBTZQPSGBZ-GFCCVEGCSA-N	277.364	2.911	0	50	CFAA	
Cc1c[nH]cc1C(=O)N[C@@H](c1ccccc1)C(C)(C)CO	408522289	GYCJTWZITZVANM-HNNXBMFYSA-N	286.375	2.813	0	50	CFAA	
C[C@H](NC(=O)C1(C(F)(F)F)CCCC1)c1ccon1	415445104	OUYJQTMGSJJGIB-QMMMGPOBSA-N	276.258	2.975	0	50	CFAA	
O=C(O)C(=O)c1c(-c2ccccc2)cc2ccccn12	9252351	UWWMXLAAHUBULN-UHFFFAOYSA-N	265.268	2.874	0	50	CFAA	in-vitro
C[C@H]1CCCN(C(=O)c2cccc(-n3ccnc3O)c2)CC1	651199494	JDUAEBFCEJYYAG-ZDUSSCGKSA-N	299.374	2.840	0	50	CFAA	
Cc1cccc(O[C@@H](C)c2nnc3n2CCOC3)c1C	582133368	USEAPOMRFPTQRM-LBPRGKRZSA-N	273.336	2.565	0	50	CFAA	
Cc1cncnc1N1CCC(c2ccccc2C(=O)O)CC1	900957296	XRSHMQDRLLJIET-UHFFFAOYSA-N	297.358	2.867	0	50	CFAA	
Cc1ccc(NC(=O)CN2Cc3c[nH]nc3[C@@H](C)C2)cc1C	931458581	UNUDNLOGAQSTFC-ZDUSSCGKSA-N	298.390	2.584	0	50	CFAA	
C[C@@H]1CCCCN1S(=O)(=O)c1c(F)cccc1F	387140	DJHJNGBTQVTEOA-SECBINFHSA-N	275.320	2.528	0	50	CFAA	
COc1ccccc1C[C@H](C)NCC(C)(C)CN(C)C	2499014	AQSJXSUFNUALAG-AWEZNQCLSA-N	278.440	2.804	0	50	CFAA	
CCOC1(C)CCN(C(=O)c2cc(F)ccc2F)CC1	292807307	LEDGYLWTHIVURB-UHFFFAOYSA-N	283.318	2.996	0	50	CFAA	
O=C(O)c1cccc(C(=O)N2CCC(C(F)F)CC2)c1	307852052	KEZMVHULHHXAEE-UHFFFAOYSA-N	283.274	2.502	0	50	CFAA	
Cc1n[nH]c(=NCC[C@@H]2CCCOC2)c2ccccc12	534629960	HYHRPIYYBQAUBR-ZDUSSCGKSA-N	271.364	2.589	0	50	CFAA	
O=C(c1cc(O)cc(O)c1)N1CCCc2ccccc2C1	134076407	GKIZSKSVRZGXMT-UHFFFAOYSA-N	283.327	2.686	0	50	CFAA	
Cc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21	42294	TVERHFZWAAKEAQ-UHFFFAOYSA-N	299.351	2.977	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCCc2ccccc21	43833	HZTXZXRKICEPTA-KGLIPLIRSA-N	287.359	2.857	0	50	CFAA	
O=C(O)C(C(=O)O)C1c2ccccc2Oc2ccccc21	133151	DAGVVNNXSVDEPY-UHFFFAOYSA-N	284.267	2.710	0	50	CFAA	
CCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@H](c2cc(C)no2)C1=O	287402	SPRADHBKKUFGIG-ZIAGYGMSSA-N	291.347	2.620	0	50	CFAA	
C[C@H](NC(=O)Cc1ccccc1)c1ccc2c(c1)OCCO2	355865	MCMYDHACTOTBNQ-ZDUSSCGKSA-N	297.354	2.878	0	50	CFAA	
Cc1ccc(OC[C@H](O)Cn2cnc3ccccc32)cc1	446295	RSULDEVAUKXGRQ-CQSZACIVSA-N	282.343	2.785	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccc(C)cc2)cc1	465154	VEHDFQQWAZEPDZ-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
COc1cccc(-c2nc3ccccn3c2C=O)c1	1527035	LMJBPVCKIZBMJR-UHFFFAOYSA-N	252.273	2.822	0	50	CFAA	
O=C(O)CCn1nc(-c2ccccc2)c2ccccc2c1=O	2584177	FDEHZLRHPXQYOR-UHFFFAOYSA-N	294.310	2.538	0	50	CFAA	
CCCCC[C@H]1NC(=O)N[C@H]1CCCCCC(=O)O	2839252	NSDQBEBMMGYYSM-NEPJUHHUSA-N	270.373	2.652	0	50	CFAA	biogenic
C[C@H](Cc1ccccc1F)N1CCCC[C@@H]1CO	3680931	BRNHCAQZRAUXMI-TZMCWYRMSA-N	251.345	2.604	0	50	CFAA	
CCc1ccc(-c2nc3ncccn3c2C=O)cc1	4237875	AAWHWHSIWRLPEU-UHFFFAOYSA-N	251.289	2.771	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1ccc(OC)c2ccccc12	6702185	QURPAIYTZNTKHB-NSHDSACASA-N	293.388	2.925	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	346922671	ZIDAKILFLYVNCZ-YESZJQIVSA-N	284.403	2.577	0	50	CFAA	
Cc1cc2ccccc2n1CCN[C@@H](C)Cn1cccn1	67886631	CZSWZXAWNALSNC-AWEZNQCLSA-N	282.391	2.825	0	50	CFAA	
O=C(c1cccnc1O)N1CCC[C@@H](Nc2ccccc2)C1	126087074	GRLKINXPNSLTMM-CQSZACIVSA-N	297.358	2.504	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)[C@H](c2ccccc2)N(C)C)C1	230036748	MPICTCIXWJIHQS-KBMXLJTQSA-N	274.408	2.984	0	50	CFAA	
Cc1ccccc1N1CCN(c2ncnc3[nH]ccc23)CC1	65468810	CTJVUQNXXFJPAN-UHFFFAOYSA-N	293.374	2.593	0	50	CFAA	
O=C(O)COc1nc(Cl)c(Cl)cc1Cl	900723	REEQLXCGVXDJSQ-UHFFFAOYSA-N	256.472	2.505	0	50	CFAA	biogenic,in-vitro
O=C(Nc1cc(F)ccc1F)N1C[C@H]2CC[C@H]1C2	124262041	SQAOOMRAUGRCIZ-WPRPVWTQSA-N	252.264	2.981	0	50	CFAA	
CN(C(=O)c1ccncc1)c1cccc2cccnc12	253630153	QKGASXISLNUBSH-UHFFFAOYSA-N	263.300	2.906	0	50	CFAA	
COc1cccc(C[C@H](O)c2ccccc2C(=O)O)c1	71772859	NIPZOFGTOZBNOT-HNNXBMFYSA-N	272.300	2.670	0	50	CFAA	
Cc1noc([C@@H]2CCN(c3ccnc4ccsc34)C2)n1	333720174	RFXXUULYNUPHJT-SNVBAGLBSA-N	286.360	2.982	0	50	CFAA	
Cc1ccc2[nH]cc(-c3ncccc3C(N)=O)c2c1	32597660	HHLGYONXPPQVND-UHFFFAOYSA-N	251.289	2.637	0	50	CFAA	
O=C([C@H]1CC12CCCCC2)N1CCOC[C@H]1C1CC1	334408539	RXQHMOJDRBKYDS-KGLIPLIRSA-N	263.381	2.594	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1-c1ccc2c(c1)C[C@H](C)O2	72440241	AYVJWMAUMWAMNU-JTQLQIEISA-N	280.331	2.894	0	50	CFAA	
O=C(O)CCN1CCC[C@@H](CCc2ccccc2F)C1	72157757	DMTXEXNPFGWZAS-ZDUSSCGKSA-N	279.355	2.945	0	50	CFAA	
Cc1ccc2ccccc2c1CN1C[C@H](F)C[C@H]1C(N)=O	285443936	KECVXZTYMZBSAT-CJNGLKHVSA-N	286.350	2.546	0	50	CFAA	
CCc1nc(C)cc(NCCCO[C@@H]2CCCCO2)n1	288401164	KOMFAPBGNWMXQI-OAHLLOKOSA-N	279.384	2.693	0	50	CFAA	
COc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)nn1C	426445661	RNYPOSALLFKHPB-LBPRGKRZSA-N	286.379	2.648	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCCCCC1	89562374	ADXRJYZTIHABDG-LLVKDONJSA-N	271.357	2.935	0	50	CFAA	
COc1cccc(-c2nc([C@H]3CCOC3)no2)c1C	96131767	KUJZTSSJHZCUHQ-JTQLQIEISA-N	260.293	2.558	0	50	CFAA	
O=C(CCc1c[nH]cn1)NCc1cc(C2CC2)ccc1F	295523279	VUYSFSXFEMDXIP-UHFFFAOYSA-N	287.338	2.675	0	50	CFAA	
CCc1nc(CCN[C@H](C)CCn2ccnc2C)cs1	534588827	UJUYURIDVZQOSW-GFCCVEGCSA-N	292.452	2.821	0	50	CFAA	
CC(C)n1nccc1-c1ccc(=NC2CCCC2)[nH]n1	534577298	NJVGZYLQNFRCJO-UHFFFAOYSA-N	271.368	2.697	0	50	CFAA	
COc1ccccc1/C=C/CN1CCC[C@H](O)CC1	294086948	RGZFMWSJDRSKSC-SZTZYQKNSA-N	261.365	2.555	0	50	CFAA	
COc1ccn2c(=O)c(CC(C)C)c(Cl)nc2c1	725244198	FIBVDRQDQWZMSF-UHFFFAOYSA-N	266.728	2.555	0	50	CFAA	
Cc1cccc(OC2CN(CC3(C)CCOCC3)C2)c1	825222690	TYSNWXFZYITMRQ-UHFFFAOYSA-N	275.392	2.875	0	50	CFAA	
Cc1cccc([C@@H](C(=O)NCc2cccs2)N(C)C)c1	823649027	SWIUGLKGDUTYNB-HNNXBMFYSA-N	288.416	2.976	0	50	CFAA	
OC1(CCNC2CCN(Cc3ccco3)CC2)CCCC1	584887083	KNNRRFIXBRJYHX-UHFFFAOYSA-N	292.423	2.529	0	50	CFAA	
Cc1ccc(NC(=O)c2cnn(CC3CC3)c2)cc1C(=O)O	630138918	ADXWFIZCSYXUNP-UHFFFAOYSA-N	299.330	2.552	0	50	CFAA	
COCc1nc(-c2ccsc2)n(CC(F)(F)F)n1	670456415	KLNYSPBPWHJNEV-UHFFFAOYSA-N	277.271	2.715	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@@H](C)N)C1)c1cccc(F)c1	269293418	VFDYUCOHTJIRDZ-MVHRNJCLSA-N	290.382	2.815	0	50	CFAA	
O=C(CC1CC=CC1)Nc1cccnc1N1CCCC1	1875290635	UQBQTNLHBVHUSJ-UHFFFAOYSA-N	271.364	2.977	0	50	CFAA	
CNc1ccnc(NCC[C@@H]2CCCN3CCCC[C@H]23)n1	952868944	FIOIXQYDVBMIAY-UONOGXRCSA-N	289.427	2.585	0	50	CFAA	
Cc1cc(CN(C)Cc2noc(C)n2)c2c(n1)CCCC2	895472448	FLSJMSQJUPEQBQ-UHFFFAOYSA-N	286.379	2.592	0	50	CFAA	
C[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CCC2	271360022	OQDXZMVMVQUEDZ-NSHDSACASA-N	256.353	2.974	0	50	CFAA	
c1cc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)no1	275925601	KFJXWEBXEWXSSF-CQSZACIVSA-N	272.352	2.614	0	50	CFAA	
CCC[C@@]1(C)C(=O)NCCN1Cc1cccc2cccnc12	187305439	JJYCHRFRNYKCTI-SFHVURJKSA-N	297.402	2.725	0	50	CFAA	
O=c1cc[nH]c(/C=C/c2sccc2Br)n1	170596074	DKCYYTLXFFBFIY-OWOJBTEDSA-N	283.150	2.764	0	50	CFAA	
Cc1noc([C@@H](C)OC(=O)c2nc(Cl)sc2C)n1	585079453	UKXSJZSGJYEPMK-SCSAIBSYSA-N	287.728	2.714	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N[C@@H]2CCn3cncc3C2)CC(C)(C)C1	585122414	BQEGMBUUMMBEQR-HZSPNIEDSA-N	289.423	2.777	0	50	CFAA	
Cc1ccc2cc(C(=O)N[C@H](CO)C(C)(C)C)ccc2n1	192873876	KZKKRFGCJNSVGX-OAHLLOKOSA-N	286.375	2.680	0	50	CFAA	
c1ccc2oc(CN3CCO[C@H]4CCCC[C@H]43)nc2c1	249714893	HLNYBZMGBCESAK-HIFRSBDPSA-N	272.348	2.971	0	50	CFAA	
CC[C@@H](C)N(Cc1ccc(C)cc1)C(=O)c1cncnc1O	1506421921	NPZQVOHNWKWEBH-CYBMUJFWSA-N	299.374	2.932	0	50	CFAA	
COCC1CCC(NCc2cc(C(F)F)on2)CC1	1616037529	KFZSNEMWRKKFOA-UHFFFAOYSA-N	274.311	2.907	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2C[C@@H](N)C23CCC3)c(C(C)C)n1	1615555320	QYYKGRAEESJWLY-ZIAGYGMSSA-N	287.407	2.513	0	50	CFAA	
O=C(CC1CCNCC1)N1CCc2cc(Cl)ccc21	1772295793	SWUFETWIDMVGLB-UHFFFAOYSA-N	278.783	2.619	0	50	CFAA	
CCn1ncnc1CN(C)Cc1csc(C(C)C)n1	216279819	TTZHHJXZYKYWJA-UHFFFAOYSA-N	279.413	2.510	0	50	CFAA	
COc1ccc(-n2ccnc2CN2C[C@H]3C[C@@]3(C)C2)cc1	1772809039	KPCBMHYSHXAIEW-DYVFJYSZSA-N	283.375	2.723	0	50	CFAA	
CC(C)CCN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21	12296696	XLZJXRBSSGXJFT-OAHLLOKOSA-N	286.375	2.684	0	50	CFAA	biogenic
Cc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1	16580362	OYNHPMNQOXILMM-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
COC(=O)/C(=C/c1ccc(C)o1)NC(=O)c1ccccc1	2829821	AFNAWKNTGIHSER-UVTDQMKNSA-N	285.299	2.532	0	50	CFAA	
COc1ccc2[nH]c(=O)c(-c3nccn3CC3CC3)cc2c1	1857705849	YOMHIWPGKALNRR-UHFFFAOYSA-N	295.342	2.810	0	50	CFAA	
Cc1ccc(N2C(=O)c3cccc(N)c3C2=O)cc1C	259246	XQRLFSACXTWEGR-UHFFFAOYSA-N	266.300	2.686	0	50	CFAA	
O=C1Nc2ccccc2[C@H]1CCNc1ncc(Cl)cn1	253430889	OOMNGROJCKKJMN-LLVKDONJSA-N	288.738	2.668	0	50	CFAA	
CCCN1CCC(NCCc2ccc(F)cc2)CC1	279789	DSCHNSVTAFVSKT-UHFFFAOYSA-N	264.388	2.832	0	50	CFAA	
CC[C@@H](CO)NCc1cc(Br)ccc1Cl	124214772	JEADAJLTTDAHOJ-JTQLQIEISA-N	292.604	2.963	0	50	CFAA	
C[C@H]1CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1	10157247	MUTMOIRLFBTCLX-SECBINFHSA-N	266.304	2.514	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1cnc(C)cc1C	397048233	ZZMWMRJZFDUUPW-CYBMUJFWSA-N	250.386	2.992	0	50	CFAA	
FC1(F)C[C@@H]1CCCN=c1cc(CC2CC2)nc[nH]1	2325809723	BXZQNEUHMPQBBO-NSHDSACASA-N	267.323	2.698	0	50	CFAA	
Nc1nc2ccccc2[nH]c1=N[C@@H]1CSc2ccccc21	2325826699	JWICPPPEEWIXSM-CYBMUJFWSA-N	294.383	2.893	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)Nc2ccccc2CO)c1	316809	BZAHBTHCUIDULY-UHFFFAOYSA-N	285.343	2.813	0	50	CFAA	
Fc1cccc(Cl)c1Cn1nnc(-c2ccncc2)n1	932037	UOEXDVSVAQEPNB-UHFFFAOYSA-N	289.701	2.576	0	50	CFAA	
COc1cc(C(=O)N2CCCC[C@H]2C)cc(OC)c1OC	1456484	AUPTUDNZZPPZNQ-LLVKDONJSA-N	293.363	2.727	0	50	CFAA	
O=C(CCCOc1ccccc1)NCc1ccco1	1779452	VMNCGXBVUWYSQV-UHFFFAOYSA-N	259.305	2.755	0	50	CFAA	
OCCC[C@](F)(Cl)C(F)(F)Br	2526356	YTPPNYJNPZSDFJ-SCSAIBSYSA-N	255.461	2.651	0	50	CFAA	
COc1ccc(C=O)cc1OC(=O)c1ccc(F)cc1	2997658	AFIXHGHDEVUSOT-UHFFFAOYSA-N	274.247	2.866	0	50	CFAA	
Cc1c(O)cc2c(c1C)O[C@](C)(CCC(=O)O)CC2	6068938	VMJQLPNCUPGMNQ-HNNXBMFYSA-N	264.321	2.958	0	50	CFAA	biogenic,in-man
COC(=O)c1ccccc1NC(=O)Nc1cc(C)ccn1	6714669	CCAZEZTXWRQEIE-UHFFFAOYSA-N	285.303	2.821	0	50	CFAA	
CCCc1cc(=O)oc2c(C)c(O)c(C(C)=O)cc12	8991172	GUXPKMXRLIYLFW-UHFFFAOYSA-N	260.289	2.962	0	50	CFAA	
CN(C)c1ccc(C(=O)Nc2cnn(C(F)F)c2)cc1	345370895	BESBSHUCNATHHV-UHFFFAOYSA-N	280.278	2.597	0	50	CFAA	
S=c1[nH]nc(C2CC2)n1-c1ccc2c(c1)OCCO2	20589920	IQDJSSHFMJHZAE-UHFFFAOYSA-N	275.333	2.578	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	100547945	SHKMCSILPLDXRP-SDADXPQNSA-N	281.355	2.951	0	50	CFAA	
c1cc2c(cc1CCN[C@@H]1C[C@H]3CC[C@H]1C3)OCO2	102063735	MIHLFDLHCQTGQK-MELADBBJSA-N	259.349	2.736	0	50	CFAA	
C[C@H]1CN(Cc2ccc(Br)o2)C[C@@H](C)O1	23114867	HNISKVSBFSTSEK-DTORHVGOSA-N	274.158	2.651	0	50	CFAA	
CC[C@@H](CO)N(Cc1cccs1)C(=O)c1ccoc1	63855728	UNSRXKYSCQRLOM-LBPRGKRZSA-N	279.361	2.754	0	50	CFAA	
Cc1nn(C)c(Cl)c1CN[C@H]1CCOc2ccccc21	131703725	HRRVYCITJHZTNM-ZDUSSCGKSA-N	291.782	2.995	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCc2cnc3c(C)cccn23)n1	67804946	ZAHXBEHOGKUJKR-CQSZACIVSA-N	297.406	2.634	0	50	CFAA	
Cc1cccc([C@H](C)N2CC[C@@H](CN3CCOCC3)C2)c1	229838804	MCELIRJKBGHNNR-IRXDYDNUSA-N	288.435	2.710	0	50	CFAA	
CCC[C@H](Nc1ncc(C)c(N(C)C)n1)c1nccn1C	65533885	HUNFCZAHYUUXEX-LBPRGKRZSA-N	288.399	2.538	0	50	CFAA	
O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12	158571	ZLARITBCJILRBL-UHFFFAOYSA-N	285.324	2.691	0	50	CFAA	biogenic
CNC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1	123400472	YIMLGDHPTZRWKK-UHFFFAOYSA-N	251.289	2.590	0	50	CFAA	
Cc1csc(-c2noc(Cc3c(C)noc3C)n2)n1	329646219	DMMWWSFVVHUJIC-UHFFFAOYSA-N	276.321	2.697	0	50	CFAA	
Cc1ncnc(N2CCC(CN3CCCCC3)CC2)c1C	77485885	KTXPZGLFAGLGGH-UHFFFAOYSA-N	288.439	2.796	0	50	CFAA	
C[C@H]1CN(C(=O)CCc2cc(Cl)cs2)C[C@@H](C)N1	153841133	NDVNKIRJZPBOCA-AOOOYVTPSA-N	286.828	2.543	0	50	CFAA	
CC(C)c1cc(NCc2ccncc2)n2nccc2n1	72474819	CFDMMHOWMDUXNU-UHFFFAOYSA-N	267.336	2.860	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)Cc2cccc(C(=O)O)c2)o1	262275257	YSEKVWAOIPSLSE-LLVKDONJSA-N	287.315	2.706	0	50	CFAA	
Cc1nc(-c2ccnc3c2ccn3C)cc(-n2cccn2)n1	72475726	FXTKCIYKMDYRDM-UHFFFAOYSA-N	290.330	2.524	0	50	CFAA	
CCOC(=O)[C@H](Cc1ccccc1)n1cccc1C=O	40488287	WTSNOSZQQIQUSQ-HNNXBMFYSA-N	271.316	2.648	0	50	CFAA	
COCC1(CNC(=O)Nc2c(F)cccc2OC)CCC1	337554011	DMLKVZNKGBTQBJ-UHFFFAOYSA-N	296.342	2.773	0	50	CFAA	
Cn1ncc2c(N[C@@H]3CCN(CC4CCCC4)C3)ccnc21	342266674	BQZDNYQUVCWXMK-CQSZACIVSA-N	299.422	2.645	0	50	CFAA	
Cc1cc(Br)cc2c1ncc1c(O)n[nH]c12	46085289	TVUCVSHENCIROF-UHFFFAOYSA-N	278.109	2.888	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@H]2COC3(CCCC3)C2)no1	82106924	YAEIMBGGIXVBCZ-LLVKDONJSA-N	278.352	2.630	0	50	CFAA	
COCCOc1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1	426498536	KWSQHVAECIRVTR-UHFFFAOYSA-N	287.241	2.516	0	50	CFAA	
COc1ccccc1-c1cc(C(=O)N2CC=C(C)CC2)n[nH]1	426378222	QYFJHBKLYBXKFI-UHFFFAOYSA-N	297.358	2.878	0	50	CFAA	
Cc1ccc(F)cc1CN1CC[C@@H](c2cnn(C)c2)C1	180175485	RGQZIRNZXVPFQY-CYBMUJFWSA-N	273.355	2.857	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCC12CCCN1CCC2	91952147	UGCDIZRUUYRUPX-MRXNPFEDSA-N	298.430	2.851	0	50	CFAA	
C[C@@]1(c2ccccc2)CCCN(C(=O)c2ccnc(N)c2)C1	91781969	XWFHPYWNWVGBGN-GOSISDBHSA-N	295.386	2.858	0	50	CFAA	
COc1cc(C)ccc1-c1nc([C@@H]2CCOC2)no1	96132673	HQGDVYXDQZHCMT-SNVBAGLBSA-N	260.293	2.558	0	50	CFAA	
Fc1cc(CN2CCC(c3nc[nH]n3)CC2)ccc1Cl	93646450	GMWARVCDRFZNAB-UHFFFAOYSA-N	294.761	2.977	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c(OC)c1	246641215	OUMHUBOURYAKPV-SZHJEYTRSA-N	287.359	2.934	0	50	CFAA	
C[C@H](C(=O)N(C)Cc1ccoc1)n1cnc2ccccc21	342306848	CKZBTJWMPCPBKX-GFCCVEGCSA-N	283.331	2.849	0	50	CFAA	
O=C(N[C@@H](c1ccc(F)cc1)[C@H]1C[C@@H](O)C1)c1ccco1	244712691	KUMYMZMKUJUMKK-LNSITVRQSA-N	289.306	2.661	0	50	CFAA	
C[C@@H](CS(C)(=O)=O)Nc1cccc(OC2CCCC2)c1	183079615	HZRPBFHDJLPLLA-LBPRGKRZSA-N	297.420	2.853	0	50	CFAA	
CC(C)[C@@H](NC(=O)Cc1cccs1)c1nccn1C	534629839	FFHFVFWOBILLKY-CYBMUJFWSA-N	277.393	2.538	0	50	CFAA	
CN1CCC(CNc2nccc3ccccc23)(N(C)C)CC1	823759413	IJZWVUVDNUCXCC-UHFFFAOYSA-N	298.434	2.673	0	50	CFAA	
Cc1cccc([C@H](CC(=O)O)NC(=O)c2ccc(C)o2)c1	864227473	CFTNMMSXVMYRGM-ZDUSSCGKSA-N	287.315	2.842	0	50	CFAA	
O=c1cc(CN2CC[C@H]3CCCC[C@H]3C2)nc2ccccn12	685939496	OZEMTDMKEMZKEZ-CABCVRRESA-N	297.402	2.707	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)cn1	1875380905	DLNBRCKIGQPHII-VLIAUNLRSA-N	297.358	2.742	0	50	CFAA	
CNC(=O)c1ccnc2c(C(F)(F)F)cccc12	1875345155	TXOWFFXMEMPVBC-UHFFFAOYSA-N	254.211	2.613	0	50	CFAA	
C=CC(=O)NCc1ccc(-c2csc(C)n2)cc1	1353216671	UWDXPMZIPAGSQX-UHFFFAOYSA-N	258.346	2.921	0	50	CFAA	
O=C(N[C@H](CC1CCCCC1)C(=O)O)[C@@H]1CC[C@H]2C[C@@H]2C1	403317363	GBOUVJWUMDPCOF-GBJTYRQASA-N	293.407	2.962	0	50	CFAA	
C[C@@H](O)C1CCN(C[C@H]2CCC3(CCCCC3)O2)CC1	170088008	SACXFDXVDRUABA-GDBMZVCRSA-N	281.440	2.961	0	50	CFAA	
C/C=C/C[C@@H](NC(=O)c1ccc(C)c(F)c1)C(=O)OCC	170596560	QOPCIFOWMJVPMN-YVARQFDVSA-N	293.338	2.762	0	50	CFAA	
CC(C)c1nnc2ccc(NC(=O)c3ccco3)cn12	189270895	LASBCMNLVMPZEH-UHFFFAOYSA-N	270.292	2.698	0	50	CFAA	
CC[C@H](C)CC(=O)N1CCN(c2ncccc2Cl)CC1	190668226	IYBCCRCKAITRSU-LBPRGKRZSA-N	295.814	2.820	0	50	CFAA	
COc1cccc(CNc2cccc(OCC(F)F)n2)n1	191550562	ZASOEMYIBJCHFO-UHFFFAOYSA-N	295.289	2.741	0	50	CFAA	
COc1ccc(NC(=O)CCC(F)(F)F)cc1O	195241578	BQAMZVGQTLATJB-UHFFFAOYSA-N	263.215	2.682	0	50	CFAA	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N2CCCC[C@@H]2C(=O)O)c1	195541581	FRHKQBVOVYQFPS-SOUVJXGZSA-N	287.359	2.564	0	50	CFAA	
COc1nccnc1-c1cc(F)cc2cccnc12	1506395845	NVOKNRRCNPPITC-UHFFFAOYSA-N	255.252	2.840	0	50	CFAA	
Clc1ccc(CN[C@H]2CN3CCC2CC3)cc1	19945999	YOYUFTAJOSRLKE-AWEZNQCLSA-N	250.773	2.524	0	50	CFAA	
C[C@@H]1C[C@H](CNC(=O)N2CCC(=C(F)F)CC2)CCO1	1615572371	XUMCMFGGMUGIJB-GHMZBOCLSA-N	288.338	2.758	0	50	CFAA	
C[C@@H]1C[C@H](c2nc([C@@]3(C)CCCCO3)no2)CCO1	1616037300	IJTVJEYXCKFSGX-JTNHKYCSSA-N	266.341	2.768	0	50	CFAA	
C[C@H]1CN(C(=S)c2ccc(F)cc2)C[C@@H](C)O1	13713374	KCVXPZNTNCURCJ-AOOOYVTPSA-N	253.342	2.610	0	50	CFAA	
Cc1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1	5581437	KCQODRPHVULWMO-UHFFFAOYSA-N	269.226	2.841	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)cc1OC	5605257	IWVGVUFXHMKTRI-RRQGHBQHSA-N	291.391	2.660	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1F	5630883	KGYGFTSDQSUAIB-GFCCVEGCSA-N	273.307	2.909	0	50	CFAA	
Cc1cc(SCc2nc3ccccc3[nH]2)ncn1	11906269	OIFNWPPYTLYSBG-UHFFFAOYSA-N	256.334	2.954	0	50	CFAA	
CC(C)[C@H](Nc1ccc(Br)cn1)n1cncn1	19299962	YXEFSROQGAFLFY-LLVKDONJSA-N	296.172	2.702	0	50	CFAA	
Cc1c[nH]c(CN(C)Cc2ccccc2-n2cccn2)n1	19789588	WGLQARAQAJOLCH-UHFFFAOYSA-N	281.363	2.536	0	50	CFAA	
Cc1cccc2cc(-c3nccn3CCCCO)c(O)nc12	1857691558	QCAPGLAIYGPCFH-UHFFFAOYSA-N	297.358	2.885	0	50	CFAA	
c1csc(Cn2ncnc2-c2ccn3nccc3c2)c1	1857737686	YSNLMAHBTKSKAN-UHFFFAOYSA-N	281.344	2.703	0	50	CFAA	
COc1cnc(C)cc1-c1ccc([C@H]2CNC(=O)C2)cc1	1875247708	OZTLOCCWNOQZNI-CQSZACIVSA-N	282.343	2.669	0	50	CFAA	
O=C(O)[C@@H]1[C@@H](C(=O)Nc2cccc(Cl)c2)[C@H]2C=C[C@H]1C2	100293251	COXGMHOTCMIWCZ-VDUILEQBSA-N	291.734	2.801	0	50	CFAA	
COc1ccc(C(=O)[C@H](O)c2ccc(OC)cc2)cc1	74100	LRRQSCPPOIUNGX-OAHLLOKOSA-N	272.300	2.620	0	50	CFAA	biogenic,in-vitro
O=C(N[C@@H](CC1CCOCC1)c1ccccc1)C(F)F	408514902	JYSKXXSGQDGNEQ-ZDUSSCGKSA-N	283.318	2.926	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1	2563690	KHORERZDMJTBMR-UHFFFAOYSA-N	290.363	2.556	0	50	CFAA	in-vitro
Cc1cc(C(=O)O)nn1-c1cccc(C(F)(F)F)c1	2513050	QMDOPJDETJJZEG-UHFFFAOYSA-N	270.210	2.898	0	50	CFAA	in-vitro
CCc1oc(C(=O)N(CC(=O)O)c2ccccc2)cc1C	156319967	OVLRZEJILFOKDS-UHFFFAOYSA-N	287.315	2.882	0	50	CFAA	
Cn1nccc1CNC(=O)N1CCCC2(CCCCC2)C1	264738020	KOZXNSNZRYOXOZ-UHFFFAOYSA-N	290.411	2.676	0	50	CFAA	
COC(=O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1	35654083	GEXSUZVSFVGSMZ-UHFFFAOYSA-N	291.310	2.992	0	50	CFAA	in-vitro
CCn1cncc1/C=C/c1ncc(C(=O)O)c(C(C)C)n1	901476090	CSROUHJZYSCIBJ-AATRIKPKSA-N	286.335	2.685	0	50	CFAA	
Cc1nccc(NC(=O)N2CCC[C@H]2c2ccc(O)cc2)n1	930835480	AZFFUSCKSCPNBO-AWEZNQCLSA-N	298.346	2.860	0	50	CFAA	
CCCc1ccc(OC[C@H](O)CN2CCCCC2)cc1	3683897	OSMSNAJZFCSFBF-MRXNPFEDSA-N	277.408	2.865	0	50	CFAA	
Cc1cc2nc(-c3cnn(CCF)c3)nc(O)c2s1	899235558	GBELDYXXAPXXDV-UHFFFAOYSA-N	278.312	2.538	0	50	CFAA	
C[C@H]1CCC[C@H](C)N1C(=O)c1scc2c1OCCO2	100020	SVLXVYGKEJSGQU-UWVGGRQHSA-N	281.377	2.922	0	50	CFAA	
NCC1(C(=O)NCCc2cccc(-c3ccccc3)c2)CC1	2325805432	IEAWNSFJUUMSGJ-UHFFFAOYSA-N	294.398	2.751	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)c1	31651	UYJQDNBQJRVSOU-UHFFFAOYSA-N	298.342	2.930	0	50	CFAA	
Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1	111829	DYFLIZDYFKXDTR-UHFFFAOYSA-N	269.300	2.579	0	50	CFAA	
O=C(Cn1c(=O)sc2ccccc21)OC1CCCCC1	405689	BSKFQKUQWMIYEW-UHFFFAOYSA-N	291.372	2.939	0	50	CFAA	
COc1cccc([C@@H](O)c2cnc(C(C)C)n2C)c1OC	503542	HQDWNQYCJGJYSB-CQSZACIVSA-N	290.363	2.642	0	50	CFAA	
C[C@H](O)CN(Cc1ccc(-c2ccccc2)cc1)C[C@H](C)O	757509	CWKXWTATDWYAMJ-HOTGVXAUSA-N	299.414	2.917	0	50	CFAA	
Cc1cccc(C(=O)NC(=S)Nc2cccc(C)n2)c1	455132	NOAVUWCFAJJUBN-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
O=Cc1cc(Br)ccc1OC(F)F	2584095	ZBACSCSIFOHNAE-UHFFFAOYSA-N	251.026	2.863	0	50	CFAA	
CC(C)(C)NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1	4505062	QENBVIBXYYHQDR-GFCCVEGCSA-N	280.755	2.748	0	50	CFAA	
C[C@@H](NC(=O)c1c(F)cccc1Cl)[C@@H]1CCCO1	6698453	NVNBLISXGKCBGS-KCJUWKMLSA-N	271.719	2.776	0	50	CFAA	
C[C@@H]1CCc2c(sc(NC(=O)C3CCC3)c2C(N)=O)C1	8341173	NURQUYIZEWFVCW-MRVPVSSYSA-N	292.404	2.710	0	50	CFAA	
Cc1ccc2c(c1)[C@H](c1ccccc1)NCC(=O)N2	53995168	LAMDOHSZMCNSRL-INIZCTEOSA-N	252.317	2.626	0	50	CFAA	
CC(C)[C@H](NC1Cc2ccccc2C1)c1nccn1C	65528182	MWCHXKTVIZYEBI-INIZCTEOSA-N	269.392	2.874	0	50	CFAA	
C[C@@]1(C(=O)Nc2nc3c(F)cccc3s2)CCCO1	1506409720	ZPVXNSJDCBRLMO-ZDUSSCGKSA-N	280.324	2.943	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)no1	121272774	ULPYLMZHVSWANN-SWLSCSKDSA-N	294.301	2.569	0	50	CFAA	
NCCCN(CCc1ccccc1)Cc1ccco1	32919848	BDRHULMQNZEOFS-UHFFFAOYSA-N	258.365	2.673	0	50	CFAA	
Cc1ccc([C@H]2C[C@@H](C)N(C(=O)N=c3cccn[nH]3)C2)cc1	328587618	DHQRYSDCDDZRJD-HIFRSBDPSA-N	296.374	2.617	0	50	CFAA	
CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1	1695364	OWQIUQKMMPDHQQ-UHFFFAOYSA-N	278.396	2.794	0	50	CFAA	biogenic,in-vitro
O=C(NC1CCCCC1)[C@H]1CC(c2ccc(F)cc2)=NO1	5029836	SJTPKOYEIKWVAR-OAHLLOKOSA-N	290.338	2.768	0	50	CFAA	
Cc1ccc(Oc2ccc(NC(=O)C[C@@H](C)N)cn2)cc1	261903292	VHKKJPHXWCBVDB-GFCCVEGCSA-N	285.347	2.858	0	50	CFAA	
C[C@H]1C[C@H](N)CCN1C(=O)C[C@@H](C)c1cccc(F)c1	237596926	ICYMEUNLTNCLOL-TYNCELHUSA-N	278.371	2.658	0	50	CFAA	
CC(C)(O)CCc1ccc(CN2CCC[C@H]2CCO)cc1	72412013	SSRVLMIVISKIII-KRWDZBQOSA-N	291.435	2.737	0	50	CFAA	
CC(C)[C@@H](CO)[C@H](NCc1cscn1)C(C)C	449510698	LSRLTWANPOTKJH-CHWSQXEVSA-N	256.415	2.522	0	50	CFAA	
C[C@@H]1CCN(C(=O)N2CC(C)(C)[C@@H]2c2ccncc2)C1	335307523	WELVTKNLNQWQRX-OCCSQVGLSA-N	273.380	2.926	0	50	CFAA	
C[C@@H]1CN(c2nc3ccccc3n2C)CC2(CCC2)O1	335430048	SCFBWHGULKKBQS-GFCCVEGCSA-N	271.364	2.721	0	50	CFAA	
C[C@@H]1CN(CCSCc2ccccc2)CC[S@@](=O)C1	241121830	JEELDIIOOVRKBY-AUUYWEPGSA-N	297.489	2.620	0	50	CFAA	
CN(C(=O)c1sccc1Cl)[C@@H]1CCCC[C@@H]1O	133349842	RBORQVXNXICPAK-ZJUUUORDSA-N	273.785	2.777	0	50	CFAA	
CSC[C@@H](C)N[C@H](C)c1ccc2c(c1)OCO2	131586303	XTZZDGAGSLXOLZ-NXEZZACHSA-N	253.367	2.817	0	50	CFAA	
Cn1ccnc1[C@H](NC(=O)/C=C/c1ccccc1)C1CC1	223788014	GYJAGJVEXHXKOZ-OJXHRBAXSA-N	281.359	2.701	0	50	CFAA	
COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1	40451238	SRFJZQDPQLYRGL-NSHDSACASA-N	299.326	2.706	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCc1ccncc1	91619928	NTOBGZDDMYBIRZ-OAHLLOKOSA-N	266.344	2.818	0	50	CFAA	
CCc1ncc(C(=O)N[C@@H](C)C2=CCCCC2)cn1	95351981	ILGVJWBMRRHXCH-NSHDSACASA-N	259.353	2.658	0	50	CFAA	
NC(=O)Cc1ccc(CCOc2ccc(Cl)cc2)cc1	92066254	RBUKLENONNIRNW-UHFFFAOYSA-N	289.762	2.989	0	50	CFAA	
C[C@@H]1CCCN1c1ncnc2c1Cc1ccccc1OC2	95511947	ZLHUATWJDFYPBG-GFCCVEGCSA-N	281.359	2.949	0	50	CFAA	
COc1ccccc1C1CCN(C[C@H]2CCCN2C)CC1	240128314	IPQVTUCJVOMPHN-MRXNPFEDSA-N	288.435	2.969	0	50	CFAA	
Cc1cc(O)c(C(=O)N[C@@H](C)c2nc(C)sc2C)cn1	299760201	HTKFUHJXNXMDQH-QMMMGPOBSA-N	291.376	2.660	0	50	CFAA	
Cc1cc(NC(=O)NC[C@@H]2CCCCCN2)ccc1F	299786615	WTPCRHXUYGVYGI-ZDUSSCGKSA-N	279.359	2.788	0	50	CFAA	
CC[C@H](C(=O)NCc1ccc(Cl)cc1)N(C)CC	822555778	LAVUEWBQYNZUSW-CYBMUJFWSA-N	268.788	2.687	0	50	CFAA	
Cc1ccnc(NC[C@H](C(=O)O)C2CCOCC2)c1Cl	863735444	BHRVKKRHBQFFAE-NSHDSACASA-N	298.770	2.583	0	50	CFAA	
CN(CCC(C)(C)O)C(=O)CC1CC(C)(C)NC(C)(C)C1	827881308	VXVINXNAXZWGKL-UHFFFAOYSA-N	298.471	2.553	0	50	CFAA	
CCC[C@H](C)NCc1nncn1CCc1ccccc1	670448451	TWEZBNPLNCBCDK-AWEZNQCLSA-N	272.396	2.799	0	50	CFAA	
Cc1ccc([C@H](C)c2ncnn2CC(C)(C)O)cc1	670455298	BQDBMZBZCBHADA-LBPRGKRZSA-N	259.353	2.509	0	50	CFAA	
C[C@H]1Oc2cc([C@@H]3CC34CCOCC4)ccc2NC1=O	1875272732	FFMXOKLTHBZQGO-PWSUYJOCSA-N	273.332	2.690	0	50	CFAA	
C[C@H]1Oc2cc([C@H]3CC34CCOCC4)ccc2NC1=O	1875272733	FFMXOKLTHBZQGO-ZYHUDNBSSA-N	273.332	2.690	0	50	CFAA	
CCCN(CC(C)C)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	1875289708	KEWJLXLNCYGYGC-NWDGAFQWSA-N	293.411	2.940	0	50	CFAA	
COc1ccccc1C1(C(=O)N[C@@H](C)c2ncco2)CC1	1875270447	VIXJKPRLKYEVNK-NSHDSACASA-N	286.331	2.592	0	50	CFAA	
CCC1=NO[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1	1875354485	XRXKMXYCQVPUCA-OAHLLOKOSA-N	274.364	2.981	0	50	CFAA	
C[C@@H](NC(=O)CN1CCCCCC1)c1ccsc1	952972349	ZWPBDLJAJRGYJR-GFCCVEGCSA-N	266.410	2.801	0	50	CFAA	
C[C@]1(O)CCN(C(=O)[C@@H]2CC[C@H]3CCCC[C@@H]3C2)C1	245907461	MGLYCSCGYJGLRC-KQTLUZQSSA-N	265.397	2.576	0	50	CFAA	
Cc1cc(CN(C)Cc2nnc(C)o2)c2c(n1)CCCC2	895353283	SECDCNHCJBVGFG-UHFFFAOYSA-N	286.379	2.592	0	50	CFAA	
COc1cc(C(=O)NC(C)(C)C)ccc1Br	38537167	BMLUELOZWUFHGB-UHFFFAOYSA-N	286.169	2.986	0	50	CFAA	in-vitro
ClC(Cl)(Cl)c1nc(C2CCOCC2)no1	1535644980	HYNGAJLKRQBBRW-UHFFFAOYSA-N	271.531	2.790	0	50	CFAA	
Cc1[nH]nc(C(F)F)c1NC(=O)c1cc(C2CC2)[nH]n1	272462484	OQCZPGQULUZMSA-UHFFFAOYSA-N	281.266	2.509	0	50	CFAA	
COC(=O)C1(c2ccc(Cl)cc2)CCC(=O)CC1	90513058	JHJVQEVAONNPFP-UHFFFAOYSA-N	266.724	2.894	0	50	CFAA	in-vitro
C[C@H](N[C@@H](C)[C@@H](c1ccccc1)N(C)C)c1cnccn1	186321638	RMXAWDIIWJKAFG-ZQIUZPCESA-N	284.407	2.819	0	50	CFAA	
C[C@@H]1CN(Cc2cc(Cl)cs2)CC[S@@](=O)C1	278565076	FUPLSWHZJLHBSO-JDNHERCYSA-N	277.842	2.602	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N2CC[C@H](n3ccnn3)C2)CC(C)(C)C1	585130144	JEZXOQGXWQPFSL-RDBSUJKOSA-N	290.411	2.514	0	50	CFAA	
Cc1ccoc1C(=O)NCc1c(C(=O)O)oc2ccccc12	738331305	RCJQJXHHVQIKKH-UHFFFAOYSA-N	299.282	2.962	0	50	CFAA	
CN(Cc1cc2ccccc2o1)CC1(C(=O)O)CC1	580456748	PLSOEQJFAOGNDJ-UHFFFAOYSA-N	259.305	2.729	0	50	CFAA	
OCC[C@H]1CCCN(c2cc(Cl)c3cccnc3n2)C1	1616038094	SZYBGQNAMRFSGC-LLVKDONJSA-N	291.782	2.882	0	50	CFAA	
COCc1nnc(N[C@@H]2CCCc3ccccc32)o1	1772706080	LSRHQXSISPZYHM-GFCCVEGCSA-N	259.309	2.706	0	50	CFAA	
Clc1cccc([C@@H]2NCCc3nc[nH]c32)c1Cl	12243800	LUTMJVYTDHJUIF-NSHDSACASA-N	268.147	2.952	0	50	CFAA	
Cc1ccccc1CNS(=O)(=O)Cc1ccccc1	15329982	JKHGJOJBRKNTJK-UHFFFAOYSA-N	275.373	2.615	0	50	CFAA	
Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1-c1cccnc1	15768927	DWPKXQFOGUNIMX-NTUHNPAUSA-N	299.355	2.813	0	50	CFAA	
O=C(O)C1(c2ccc(Br)cc2)CCOCC1	34940506	VTAWBRQRLDUOOG-UHFFFAOYSA-N	285.137	2.582	0	50	CFAA	in-vitro
Nc1ncc(-c2ccc(Cl)cc2)c(SCC(=O)O)n1	392490	MEYVVTRSYRLAHX-UHFFFAOYSA-N	295.751	2.556	0	50	CFAA	in-vitro
Cc1cc(C)c(C(=O)O)cc1NC(=O)CCn1cccc1	682621661	YFWCJFNNAMCLOE-UHFFFAOYSA-N	286.331	2.832	0	50	CFAA	
COc1ccc([C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cc1	377517432	BIZAGFUZSLYLBV-CYBMUJFWSA-N	294.358	2.960	0	50	CFAA	
CCCc1cc(C(=O)NC2CCC(OC(C)C)CC2)[nH]n1	159481012	ZTSRBOPCDLCDQP-UHFFFAOYSA-N	293.411	2.828	0	50	CFAA	
COc1cc(CNC(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)on1	585131242	PRDZEIPKBUUEJY-MNOVXSKESA-N	280.368	2.762	0	50	CFAA	
CCc1nc(O)c(C(=O)N2C[C@H]3CCCC[C@H]3C2)cc1C	821466908	DVRPOJUKLIOZBE-BETUJISGSA-N	288.391	2.920	0	50	CFAA	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc1	581083	WFXNVYSYVVARQJ-UHFFFAOYSA-N	279.336	2.792	0	50	CFAA	
CCCn1nnnc1CN[C@H]1CCCC[C@@H]1C(C)(C)C	119472736	PHNMJOXJYDAQFK-STQMWFEESA-N	279.432	2.778	0	50	CFAA	
O=C(O[C@H]1C[C@H](n2ccnc2)C1)c1occc1C1CC1	2325799091	UHJVPZFGCGKWAN-HAQNSBGRSA-N	272.304	2.914	0	50	CFAA	
CCn1ncc2c1CCC[C@@H]2N[C@@H](C)Cc1ccccn1	925887162	UAKVIYSMYUIGMO-BBRMVZONSA-N	284.407	2.896	0	50	CFAA	
COc1ccc(-c2nc3ccccc3c(=O)o2)cc1	97723	DOBFHWQIDTXPFM-UHFFFAOYSA-N	253.257	2.864	0	50	CFAA	
COc1ccc([C@H]2NCCc3cc(OC)c(OC)cc32)cc1	128081	HMKDPQCXNBOIEW-GOSISDBHSA-N	299.370	2.948	0	50	CFAA	biogenic
Cc1cc(C)nc(SC[C@@H](O)COc2ccccc2)n1	272330	NFITZTSJWXOTFQ-ZDUSSCGKSA-N	290.388	2.625	0	50	CFAA	
Fc1cccc(Nc2cc(-n3cccn3)ncn2)c1	299993	BIKLNZVXIPYGJC-UHFFFAOYSA-N	255.256	2.545	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NC1CCCCC1)OC2=O	308387	BTEDESOHWSDALR-CVEARBPZSA-N	279.380	2.557	0	50	CFAA	biogenic
COc1cccc(NC(=S)NC(=O)CC(C)C)c1	455637	HQQPZSPETKAAGV-UHFFFAOYSA-N	266.366	2.554	0	50	CFAA	
FC(F)(F)c1cc(N2CCNCC2)ccc1Cl	2168451	SOVLQDJRXJFKHO-UHFFFAOYSA-N	264.678	2.768	0	50	CFAA	
CC(=O)Nc1ccc(C)cc1Nc1ncc(C)c(N(C)C)n1	2356138972	UIYYYQVBGAZFQL-UHFFFAOYSA-N	299.378	2.861	0	50	CFAA	
COc1ccccc1NC(=O)C(=O)N[C@H](C)c1ccccc1	4833353	UCKODGOSFZRCME-GFCCVEGCSA-N	298.342	2.511	0	50	CFAA	
CCOc1ccc(C(=O)Nc2ccon2)c(OCC)c1	6699326	KBPZBDUEARTTNO-UHFFFAOYSA-N	276.292	2.724	0	50	CFAA	
CCCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1	8714780	NAWHSQKYGYUJQJ-UHFFFAOYSA-N	297.420	2.958	0	50	CFAA	
COC(=O)[C@@H](c1ccsc1)N(C)Cc1cscn1	225717797	LYZFROAKSZDSFK-LLVKDONJSA-N	282.390	2.551	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)Nc2ccccc2Cl)no1	225836714	XAHAGISBLVHABB-ZETCQYMHSA-N	280.715	2.914	0	50	CFAA	
CC[C@@H](O)CNC(=O)c1ccc(-c2csc(C)n2)cc1	344383275	LVZVOYADFFSRJE-CYBMUJFWSA-N	290.388	2.619	0	50	CFAA	
CCc1cc(C)c(C(=O)NCCN2CCCC[C@H]2C)o1	134991356	RZYHAUZJYWCPIY-CYBMUJFWSA-N	278.396	2.755	0	50	CFAA	
CN(C(=O)c1cccc(Cl)c1)[C@H]1CCCC[C@H]1O	10543078	HGAIMKSXHQNPOY-QWHCGFSZSA-N	267.756	2.716	0	50	CFAA	
COc1ccc(CN[C@@H]2COc3ccccc3C2)c(F)c1	20997573	IZWLCOMYCVCAQC-AWEZNQCLSA-N	287.334	2.928	0	50	CFAA	
Cc1nc(CN)cc(N2CCC[C@H]2CCc2ccccc2)n1	67713534	RDJLWJGNCGGCQI-KRWDZBQOSA-N	296.418	2.845	0	50	CFAA	
OCCSc1ncc(C(F)(F)F)cc1Cl	35082332	RMUZWZJISQMJHH-UHFFFAOYSA-N	257.664	2.838	0	50	CFAA	
c1cc([C@@H]2CCCN(Cc3ccc4nsnc4c3)C2)[nH]n1	20541144	OBADPGZLYUYHJL-GFCCVEGCSA-N	299.403	2.794	0	50	CFAA	
CC(C)c1ncc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cn1	77338164	PYAGPWRJFLXMPS-UBHSHLNASA-N	273.380	2.909	0	50	CFAA	
CC(C)CCC(=O)N1CCC(CCn2cccn2)CC1	20819172	ZOGULVJINPZCRB-UHFFFAOYSA-N	277.412	2.948	0	50	CFAA	
Cc1nc(/C=C/c2nc([C@@H]3CCOC3)no2)cs1	119939081	GHOUFMPUXVVSKK-GKQMSVHHSA-N	263.322	2.509	0	50	CFAA	
Clc1ccc(-n2cnnc2Cc2ccncc2)cc1	67895302	BBOHOKWQWQYQPI-UHFFFAOYSA-N	270.723	2.907	0	50	CFAA	
CCOc1ccc(CC(=O)c2ccc(O)cc2O)cc1	472507	CCSSGESPLNMCLD-UHFFFAOYSA-N	272.300	2.922	0	50	CFAA	
CCC(=O)c1c(Nc2ccccc2O)cc(C)oc1=O	4708048	BAZVPCBDVUMUDM-UHFFFAOYSA-N	273.288	2.990	0	50	CFAA	
CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)c1cn[nH]c1	172884588	PSBFDGWEMVWPFM-OAHLLOKOSA-N	271.364	2.811	0	50	CFAA	
O=C1Nc2ccc(Br)cc2C2(CCNCC2)O1	79033105	LGBKBIZUZZZSIB-UHFFFAOYSA-N	297.152	2.590	0	50	CFAA	
O=S(=O)(c1ccccc1)n1ccc2ccc(Cl)nc21	79034001	MLCIWUYAGVFRMD-UHFFFAOYSA-N	292.747	2.927	0	50	CFAA	
CC(C)[C@@H](NC(=O)CCCN1CCCC1)c1ccccn1	73845208	SDYKCRWVGSHXJX-QGZVFWFLSA-N	289.423	2.771	0	50	CFAA	
COc1ccccc1CN1CCC(Nc2cccnn2)CC1	174695174	QVNSVNBBTMWHKA-UHFFFAOYSA-N	298.390	2.562	0	50	CFAA	
C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)[C@@H](C)C(=O)O	132544767	ICNKZHAFGQARFA-JGLRWDLQSA-N	293.407	2.818	0	50	CFAA	
FC(F)OC1CN(Cc2cnc(-c3ccccn3)s2)C1	459635785	YWSLOQFGRYHPSD-UHFFFAOYSA-N	297.330	2.629	0	50	CFAA	
CCc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)[nH]1	426534429	HXSROECVLVSJCJ-UHFFFAOYSA-N	297.402	2.976	0	50	CFAA	
CC(C)CC(=O)N1CCN(C[C@H]2CC=CCC2)CC1	49573702	YTOYGHVNAOOMKW-HNNXBMFYSA-N	264.413	2.533	0	50	CFAA	
CN(C)c1nc(-c2cccc(C(F)(F)F)c2F)nn1C	426359498	IFBZRYJWFLBSCR-UHFFFAOYSA-N	288.248	2.706	0	50	CFAA	
CCO[C@H](C)C(=O)N(C)CCCOc1cc(C)ccc1C	426478981	QIKOGYGDVLYCND-OAHLLOKOSA-N	293.407	2.956	0	50	CFAA	
Cc1ccnc(NC[C@H]2CCN(c3ccc(F)cc3)C2)n1	95390667	YWXHZOAGDBUJNX-CYBMUJFWSA-N	286.354	2.863	0	50	CFAA	
CCCc1cc(C(=O)N[C@H](C)C2=CCCCC2)[nH]n1	91871825	ZCXZONFKBJKXSV-LLVKDONJSA-N	261.369	2.981	0	50	CFAA	
Cc1ccccc1[C@H](OC[C@@H](N)C(=O)O)c1ccccc1	252508003	WZUGBORITLPOAL-HZPDHXFCSA-N	285.343	2.513	0	50	CFAA	
O=C(C1CCCC1)N1CCC(N[C@H]2CCCSC2)CC1	534634218	RXSUESSUKIAEMN-HNNXBMFYSA-N	296.480	2.653	0	50	CFAA	
CC[C@H](C)Cc1nc(CN2CCCC2)n(-c2ccncc2)n1	670465098	JMSSKMDTFRYAAY-AWEZNQCLSA-N	299.422	2.847	0	50	CFAA	
O=C1CCCc2c(cccc2-c2ccc3c(c2)C(=O)NC3)N1	1875324938	OXJXUCZMFIVXMJ-UHFFFAOYSA-N	292.338	2.872	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCCCC34CC4)n[nH]c21	1875295718	OPMTWTHXJIQVRN-MNOVXSKESA-N	289.379	2.591	0	50	CFAA	
CCN1CCCC[C@@H]1CNc1nc(C)c2c(n1)CCCC2	952869244	GQPMLYIFZDFJEK-CQSZACIVSA-N	288.439	2.950	0	50	CFAA	
CCN1CCCN(c2cc(C3CC3)nc(C3CC3)n2)CC1	892427169	ZGTSSVDRYDJKLN-UHFFFAOYSA-N	286.423	2.763	0	50	CFAA	
COC(=O)C1(c2csc(-c3n[nH]c4ccccc34)n2)CC1	1775987044	LROVBSVESIVLCI-UHFFFAOYSA-N	299.355	2.891	0	50	CFAA	
COc1cccc([C@@H](C)C(=O)N2CC[C@H](c3cc[nH]n3)C2)c1	1775987544	UYDUMBKSQUCYHV-OCCSQVGLSA-N	299.374	2.538	0	50	CFAA	
OCCN(Cc1nsc2ccccc12)C1CCC1	408525468	APZIJYIXYQYLBB-UHFFFAOYSA-N	262.378	2.643	0	50	CFAA	
C[C@](O)(CNC(=O)CCC[Si](C)(C)C)C(F)(F)F	408524689	XOALDCVEYWWORA-JTQLQIEISA-N	285.382	2.534	0	50	CFAA	
Cc1cccc(N2CC[C@@H](C)[C@@H](n3ccnc3)C2)n1	274581016	HOWORNQVRLHNIS-OCCSQVGLSA-N	256.353	2.674	0	50	CFAA	
FC(F)COCCn1cc(-c2ccccc2)cn1	170604859	IEXWLLYPUNFIQC-UHFFFAOYSA-N	252.264	2.832	0	50	CFAA	
Cc1cccc2c1OCC[C@@H]2NC(=O)Cc1ccncc1	188100579	VMEVWOJIUNFFCU-HNNXBMFYSA-N	282.343	2.573	0	50	CFAA	
COCc1nnc(N2CCC[C@@H]2c2cccc(C)c2)n1C	685507200	IKZQWTHTSWWWEG-CQSZACIVSA-N	286.379	2.611	0	50	CFAA	
Cc1noc(NC(=O)c2ccno2)c1-c1ccccc1	1506414988	TZAIYVBXCZBHKD-UHFFFAOYSA-N	269.260	2.890	0	50	CFAA	
COc1ccc(-c2nccn2C2CCN(C)CC2)c(F)c1	1857677965	GWOLJBNRSTUSMI-UHFFFAOYSA-N	289.354	2.965	0	50	CFAA	
Cc1noc(NC(=O)c2ccc(-n3ccnc3)cc2)c1C	1875246461	IGXHWRDZXMAMDQ-UHFFFAOYSA-N	282.303	2.729	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccccc1	2385777	JTNQFJPZRTURSI-NSHDSACASA-N	265.309	2.727	0	50	CFAA	in-vitro
Nc1nccnc1C(=O)Nc1ccccc1-c1ccccc1	114676701	RGFHFOUZWPXSBO-UHFFFAOYSA-N	290.326	2.978	0	50	CFAA	
CC[C@H](C)NCC1(c2ccc3c(c2)OCO3)CCOCC1	154048100	UIYHSJCIYQTKQM-ZDUSSCGKSA-N	291.391	2.852	0	50	CFAA	
CC(C)(O)[C@@H]1CCCN(C(=O)Cc2cccc(Cl)c2)C1	219886814	QDYMLWKYFVSMOR-CYBMUJFWSA-N	295.810	2.892	0	50	CFAA	
Cc1cc(NCCc2ccc(Cl)cc2)n2ncnc2n1	2204774	SRNBCVXOHLIYFQ-UHFFFAOYSA-N	287.754	2.741	0	50	CFAA	
O=C(O)c1cccc(NC(=O)c2csc(C3CC3)n2)c1	120297322	KERBAGDVJBWXSO-UHFFFAOYSA-N	288.328	2.971	0	50	CFAA	
CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	253618392	YFIDPAMFLRRUJE-HBNTYKKESA-N	255.358	2.667	0	50	CFAA	
Oc1cccc(C(=S)NCCc2ccccc2)c1	1443845	GPGIOSJNLJQNKD-UHFFFAOYSA-N	257.358	2.900	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@@H]2C1	1800414969	ZFWUMNYELLZPQF-PJXYFTJBSA-N	269.747	2.682	0	50	CFAA	
Cn1cc(-c2nnc3n2CC[C@@H](C(C)(C)C)CC3)cn1	2100557019	WTOKGXCPSCBOJJ-LBPRGKRZSA-N	273.384	2.677	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c1	111376	CXIQBWNPRVRTCI-AWEZNQCLSA-N	294.354	2.987	0	50	CFAA	
CCc1ccc(OCC(=O)NCc2ccccc2OC)cc1	317232	LZZWODUIPILJMX-UHFFFAOYSA-N	299.370	2.953	0	50	CFAA	
COC(=O)c1coc(-c2ccc(C)cc2)c1C(=O)OC	448311	FXTAILSMYPTDAO-UHFFFAOYSA-N	274.272	2.828	0	50	CFAA	
COc1cccc(OCc2ccc3c(n2)NCC3)c1C	2356134207	DPMWMCDGAFQCAQ-UHFFFAOYSA-N	270.332	2.946	0	50	CFAA	
O=S(=O)(NCCc1ccccc1)c1cccc(Cl)c1	2889120	VTKLYCVTRSULGS-UHFFFAOYSA-N	295.791	2.861	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1c(C)noc1C)C2	2356146905	ZOZLYPARJYNXAH-CZUORRHYSA-N	292.379	2.713	0	50	CFAA	
CC1=C[C@H](C)[C@H](COC(=O)CN2CCCC2)[C@H](C)C1	4094092	DUHAEGVEICDSOU-ZNMIVQPWSA-N	265.397	2.864	0	50	CFAA	
c1ccc(-c2nn3c(-c4cccs4)nnc3s2)nc1	4511879	FODFZGDADQBKDF-UHFFFAOYSA-N	285.357	2.976	0	50	CFAA	
O=C(NCc1nc(-c2ccccc2)no1)c1cccc(F)c1	4838516	FPKOWOQRPCWKAG-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1	8265368	NVCYWRCFRLDROE-KBPBESRZSA-N	288.391	2.571	0	50	CFAA	
COC(=O)[C@H](Cc1ccccc1C)NC(=O)OC(C)(C)C	57607747	YVUKOCOWDCLNEP-ZDUSSCGKSA-N	293.363	2.604	0	50	CFAA	
C[C@@H](O)C[C@H]1CCCCN1C(=O)c1cccnc1Cl	225746191	XSQWQYPHASUHGJ-GHMZBOCLSA-N	282.771	2.501	0	50	CFAA	
CCCCOc1ccc(S(=O)(=O)n2ccnc2)cc1C	8714675	OQAMQIMLPXDFCF-UHFFFAOYSA-N	294.376	2.607	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2ccccc2C)CC1=O	9194247	VCJIIVLYJVIWQI-ZDUSSCGKSA-N	274.364	2.582	0	50	CFAA	
O=C(c1coc(COc2ccccc2)n1)N1C[C@H]2CC[C@H]1C2	102227221	YUIBCGWHAJCSMU-STQMWFEESA-N	298.342	2.878	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)c2cnc3n[nH]c(C)c3c2)CC1	117264360	FILYXWRZHGRHQF-GFCCVEGCSA-N	286.379	2.919	0	50	CFAA	
Cc1noc([C@H](NC(=O)c2ccc(F)cc2)C(C)C)n1	112025646	ZXBZKANJODWNKB-GFCCVEGCSA-N	277.299	2.644	0	50	CFAA	
c1ccc(-n2nc(C3CC3)nc2COC[C@@H]2CCCO2)cc1	65454111	CKUYBTRWMJVQHI-HNNXBMFYSA-N	299.374	2.840	0	50	CFAA	
COc1ccc(C[C@@H](C)N2CCSCC2)cc1OC	23282581	LXMGNIOMQUZFBD-GFCCVEGCSA-N	281.421	2.684	0	50	CFAA	
Cc1cccc(-n2cnnc2[C@@H](C)N2CCCC2)c1	67784934	XJEPTUIODLAFJK-CYBMUJFWSA-N	256.353	2.733	0	50	CFAA	
Cc1cc(N2CCN(C)CC2)nc2cc(Cl)ccc12	23634770	UAHZDVZVUKETCO-UHFFFAOYSA-N	275.783	2.948	0	50	CFAA	
Cc1oc(-c2cccc(Cl)c2)nc1Cn1cncn1	67587033	GPLCTEYUGWQFOG-UHFFFAOYSA-N	274.711	2.943	0	50	CFAA	
c1coc(-c2noc(CC3CCC4(CC3)OCCO4)n2)c1	252500255	SQDKNRIPJNKETG-UHFFFAOYSA-N	290.319	2.805	0	50	CFAA	
O=C(NC(=S)Nc1ccc2ncoc2c1)c1ccccc1	4051470	NBJFZZJRMDBXDG-UHFFFAOYSA-N	297.339	2.955	0	50	CFAA	
Cc1cc(NCc2cccnn2)ncc1Br	235858839	QAZVBZVCJAGFDP-UHFFFAOYSA-N	279.141	2.555	0	50	CFAA	
Cc1ccc([C@H](C)NCC[C@@H](C)[S@](C)=O)s1	211269448	RKHYJZHXIBQOFN-GDLVEWKHSA-N	259.440	2.864	0	50	CFAA	
CC[C@@H](C)n1ncc(NS(=O)(=O)c2ccoc2)c1C	330579856	IGJGVNJYJYCRDZ-SECBINFHSA-N	283.353	2.556	0	50	CFAA	
CC1(C)CCc2sc(NC(=O)NC3CCOCC3)nc21	333541333	NXBWOXQHYYQELO-UHFFFAOYSA-N	295.408	2.667	0	50	CFAA	
COc1ccc(N2C(=O)[C@H]3CCCCCN3C2=O)c(C)c1	367514797	UMARSYMIYIVKAM-CQSZACIVSA-N	288.347	2.715	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1ccccc1	239284740	BZCORFZKZMCLKC-MBNYWOFBSA-N	267.394	2.790	0	50	CFAA	
Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O	35877948	DEQLGSOHGTZKFB-UHFFFAOYSA-N	283.331	2.669	0	50	CFAA	in-man
Cc1cc(C)c2c(c1)CN(C(=O)[C@@H]1CCC[C@@H](O)C1)CC2	335207549	XHHFRJMKTWBSGC-GDBMZVCRSA-N	287.403	2.739	0	50	CFAA	
Cc1cc(C)n(CCCN(C)Cc2cccc3nonc23)n1	215113067	ZCCFVGGQOWYMFK-UHFFFAOYSA-N	299.378	2.558	0	50	CFAA	
O=C(NC[C@@H]1CSCCS1)C1(c2ccccc2)CC1	176662556	MRZCHVKKLZXCHW-CYBMUJFWSA-N	293.457	2.683	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(SC)cc1)C1CC(O)C1	220236060	FJRSBVDXWVWWBU-ORHYLEIMSA-N	279.405	2.688	0	50	CFAA	
CCC[C@@H]1C=CCN1Cc1ccc(OCC(=O)O)cc1	223848171	DFJBGRCUZLDUOP-CQSZACIVSA-N	275.348	2.691	0	50	CFAA	
Cc1cc(NS(=O)(=O)C2CC2)nn1C1CCCCC1	329730482	POEAKRRBUPNZIN-UHFFFAOYSA-N	283.397	2.601	0	50	CFAA	
COc1cc(Cl)ccc1-c1nc([C@H]2CCOC2)no1	96166188	TXNMRISCHRASMS-QMMMGPOBSA-N	280.711	2.903	0	50	CFAA	
Cc1ccc2c(-c3nc4c([nH]3)CCNC4)cccc2n1	95375218	WFPUEZDWLXLZSE-UHFFFAOYSA-N	264.332	2.579	0	50	CFAA	
COc1ccc2c(c1)[C@H](C)N(CCn1nccc1C)CC2	244673867	HXAYEJLKDOATQH-AWEZNQCLSA-N	285.391	2.819	0	50	CFAA	
CN(CCC[C@H]1CCCO1)CC(=O)N(C)c1ccccc1	244852618	UVTUCSAPUNXIEZ-INIZCTEOSA-N	290.407	2.540	0	50	CFAA	
CC(C)c1nc(NC(=O)CCCCCn2cccc2)n[nH]1	604419323	SMODZWRDHHTRNF-UHFFFAOYSA-N	289.383	2.929	0	50	CFAA	
OCc1cc(Br)cc(F)c1Br	263624402	QDSHZWDDVFJHCH-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
CC(C)(C)c1cc(=NC(=O)c2cccc3c2CCC3=O)[nH]o1	1940194833	VVBAYZWHYSQLQC-UHFFFAOYSA-N	298.342	2.775	0	50	CFAA	
Fc1cccc(F)c1-c1cn[nH]c1[C@H]1CCCNC1	299787485	MKGIRSNSZSHBNA-VIFPVBQESA-N	263.291	2.822	0	50	CFAA	
CSCC(=O)N[C@H](CC(C)C)c1cccnc1	299799708	YRUCIWUKNCUZGJ-GFCCVEGCSA-N	252.383	2.648	0	50	CFAA	
CC[C@@H](OC1CCCCC1)C(=O)Nc1cnccc1CO	298159028	DLLHAEGWGVTMKI-OAHLLOKOSA-N	292.379	2.640	0	50	CFAA	
CCCc1cc(N[C@@H]2CCC[C@H]2N(C)C)nc(C)n1	823009634	HBIIRAFOFJGHCP-ZIAGYGMSSA-N	262.401	2.632	0	50	CFAA	
CC[C@H](NC(=O)[C@@H]1CC(C2CC2)=NO1)c1ccccc1	1875293788	CCRPHCRCBUEZOM-ZFWWWQNUSA-N	272.348	2.809	0	50	CFAA	
Cc1ccc2nc(C)cc(C(=O)N3CC(C)C3)c2c1	1875252599	FCVATWLTRUYFMZ-UHFFFAOYSA-N	254.333	2.944	0	50	CFAA	
CON(C[C@@H]1CCCc2ccccc21)C(=O)c1cn(C)cn1	952993015	LXHDELSOMWHHEW-AWEZNQCLSA-N	299.374	2.544	0	50	CFAA	
Cc1cc(N(C)Cc2cnccc2C)c2cnn(C)c2n1	872532729	HYTWNVSWRGTOGR-UHFFFAOYSA-N	281.363	2.617	0	50	CFAA	
C[C@H](NC(=O)CN1CCCCCC1)c1ccsc1	952972358	ZWPBDLJAJRGYJR-LBPRGKRZSA-N	266.410	2.801	0	50	CFAA	
CC(C)c1ccc(CNCCN2CCCC[C@H]2CO)cc1	952979639	DTTRBNLPFBCUSP-SFHVURJKSA-N	290.451	2.746	0	50	CFAA	
CC(C)Cn1ccc(C(=O)N[C@H](c2ccncc2)C2CC2)n1	890901947	UVXYHWVLEJEDEO-INIZCTEOSA-N	298.390	2.815	0	50	CFAA	
COc1cccc(-c2nsc(Cl)n2)c1OC	75761072	FYISOCMLPDQKMR-UHFFFAOYSA-N	256.714	2.876	0	50	CFAA	in-vitro
Fc1cnc(N2CCC[C@H]2c2nc3c([nH]2)CCCC3)nc1	275696342	RFWPCJUKEHUJEY-ZDUSSCGKSA-N	287.342	2.559	0	50	CFAA	
Cc1ccc(Cl)c(OC[C@@H](O)Cn2nc(C)cc2C)c1	170089528	XEXQYUVSXYADEJ-ZDUSSCGKSA-N	294.782	2.902	0	50	CFAA	
C[C@@H](CCN1CCC[C@H](S(C)(=O)=O)C1)c1ccccc1	278499337	NGHNZZFELNBHNY-HOCLYGCPSA-N	295.448	2.689	0	50	CFAA	
Cn1nncc1CNc1ccc2nc(C(F)F)sc2c1	408516470	LGZJHIOTKOVTGE-UHFFFAOYSA-N	295.318	2.975	0	50	CFAA	
OC[C@@H](Cc1ccccc1)NCC1=Cc2ccccc2OC1	187367630	MZVGZHZVWLEZBO-GOSISDBHSA-N	295.382	2.656	0	50	CFAA	
COc1cc(C[C@H](C)NCCc2ccncc2C)ccn1	585117144	RZJFRKXLCGJBBS-AWEZNQCLSA-N	285.391	2.557	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)Nc2ccc[n+]([O-])c2)CC(C)(C)C1	585130938	GPXQAAQZBOWHQU-NWDGAFQWSA-N	262.353	2.721	0	50	CFAA	
Cc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2ncc[nH]2)c1	1506407144	OOMCNWVQBFCARH-HNNXBMFYSA-N	299.374	2.540	0	50	CFAA	
CCCOc1ccc([C@@H](CC)Nc2nnc(CN)o2)cc1	1772708638	JUXFNDDBDIYVCL-CYBMUJFWSA-N	290.367	2.880	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2cccs2)c(F)c1	15565783	CKOWUXFMCKMTIZ-UHFFFAOYSA-N	292.335	2.564	0	50	CFAA	
CN(CCCNC(=O)c1ccccc1)C(=O)c1ccccc1	19074959	OZLWPWUBMPMUFN-UHFFFAOYSA-N	296.370	2.579	0	50	CFAA	
CCn1cc([C@H]2OCCC[C@@H]2N[C@@H]2CCCSC2)cn1	328653818	XADQXYFDPBRXTO-QLFBSQMISA-N	295.452	2.608	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCC(c3cnc[nH]3)CC2)cc1	378092178	WEIPCVKNMRSVLC-UHFFFAOYSA-N	299.374	2.503	0	50	CFAA	
Cc1cccc(C2=CCN(C(=O)CCCC(=O)O)CC2)c1	909560485	UTICEBJYHGYVIU-UHFFFAOYSA-N	287.359	2.866	0	50	CFAA	
OCc1ccnc(-c2ccccc2OC[C@@H]2CCOC2)c1	929061071	QTDFNUIZCPMZCT-CQSZACIVSA-N	285.343	2.656	0	50	CFAA	
Cc1cc(N2CCC[C@H]2C[C@H](C)O)nc(C(C)C)n1	225444845	MZRWSETTZSWPOG-STQMWFEESA-N	263.385	2.648	0	50	CFAA	
CCO[C@H]1C[C@@H](NCc2ccno2)C12CCCCC2	231880568	CQBGIHRBXMSRDT-KGLIPLIRSA-N	264.369	2.892	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC2(CCNCC2)C1	335487440	KDYWXFRROGALKT-UHFFFAOYSA-N	292.810	2.864	0	50	CFAA	
FC(F)(F)C1CC(NCc2ccc3c(c2)OCCO3)C1	342288424	BRNQVUMWXSEAMV-UHFFFAOYSA-N	287.281	2.888	0	50	CFAA	
Cc1cnc(Nc2cccc(-c3cc[nH]n3)c2)nc1N(C)C	2100477074	CAWIKQFBGVNZQR-UHFFFAOYSA-N	294.362	2.985	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)COc2ccccc2C)cc1	578776	BMQALFPDHAFOIW-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
O=S(=O)(NCc1ccccc1Cl)c1ccc(F)cc1	616863	KSWIPRCADCDYCQ-UHFFFAOYSA-N	299.754	2.958	0	50	CFAA	
CC(C)(C)c1ccccc1NC(=O)c1nc2ncccn2n1	923952	BYSUHVFIUNOYIF-UHFFFAOYSA-N	295.346	2.674	0	50	CFAA	
C[C@@H]1CN(c2ccc(C(F)(F)F)cc2N)C[C@@H](C)O1	1441289	XQKLHCUNXVTWAH-RKDXNWHRSA-N	274.286	2.901	0	50	CFAA	
Cc1c(C)c2ccc(O[C@H](C)C(=O)O)c(C)c2oc1=O	2100930	HDFVRKMOQDRHIT-SNVBAGLBSA-N	276.288	2.570	0	50	CFAA	biogenic
O=C(c1ccc2c(c1)OCO2)N1CCCCCCC1	3411903	LMTVBPYMNUMFCS-UHFFFAOYSA-N	261.321	2.822	0	50	CFAA	
CC1(C)Cc2ccccc2C(NNc2ccccn2)=N1	3879727	ACBKXZKBERNXTO-UHFFFAOYSA-N	266.348	2.780	0	50	CFAA	
Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1	6416056	OZBLIFJUEIKSGG-UHFFFAOYSA-N	280.349	2.907	0	50	CFAA	
O=C([C@@H]1CCOC1)N1CC[C@@H](C(F)(F)F)C2(CCC2)C1	225766052	NMQROWKLQRZEOS-GHMZBOCLSA-N	291.313	2.604	0	50	CFAA	
CCOc1ccccc1N1CCN(Cc2cccnc2)CC1	55543289	CNFWITKOFBJCHE-UHFFFAOYSA-N	297.402	2.803	0	50	CFAA	
O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2ccccc2F)C1	100647363	JFDKUIJZUVMRDX-ZFWWWQNUSA-N	298.361	2.607	0	50	CFAA	
c1nc(N2CC[C@@H](C3CCCC3)C2)c2cc[nH]c2n1	420625238	XFENQDGSRBCQGE-GFCCVEGCSA-N	256.353	2.974	0	50	CFAA	
O=C1CC(c2ccccc2)=NN1c1nc2ccccc2[nH]1	112736699	HEKWTLYXSBFEEL-UHFFFAOYSA-N	276.299	2.704	0	50	CFAA	
CCOC(=O)c1ccoc1CN1CCO[C@@H]2CCCC[C@H]21	230251087	LDUSDMJRRASQDF-ZIAGYGMSSA-N	293.363	2.600	0	50	CFAA	
COc1nc(C(=O)N(C)C2CCC2)cc2ccccc12	172692133	ZWDWHFWBDBSFJR-UHFFFAOYSA-N	270.332	2.868	0	50	CFAA	
C[C@H]1[C@H](c2ccccc2)[C@@H]1C(=O)Nc1cccc(C(N)=O)c1	430091929	VKDDUMAWIPVONE-IUIKQTSFSA-N	294.354	2.774	0	50	CFAA	
Cc1cc(=NC(=O)N[C@@H]2c3ccccc3CC[C@@H]2C)[nH]n1C	331799271	RZNKMDCMJAZSQB-ZBEGNZNMSA-N	298.390	2.596	0	50	CFAA	
Fc1ccccc1[C@H]1CCN1Cc1cnc2[nH]ccnc1-2	365600554	PRHAOYQIXVUWOB-CQSZACIVSA-N	282.322	2.996	0	50	CFAA	
c1ccc([C@H](CNc2ncncn2)N2CCCCCC2)cc1	219932218	KKSHGXRPJBQJHX-INIZCTEOSA-N	297.406	2.901	0	50	CFAA	
CC1CCN(C[C@H]2CCCN(CC[C@H]3CCCO3)C2)CC1	241515757	OHTMGXMSENDZNW-ZWKOTPCHSA-N	294.483	2.999	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(N3CCSCC3)n2n1	72478219	YJSORDTVAMOQCV-UHFFFAOYSA-N	276.409	2.714	0	50	CFAA	
CO[C@@H](C(=O)N[C@H]1CC12CCCCC2)c1ccc(O)cc1	332918056	ZXMWIFFMAOKPSK-LSDHHAIUSA-N	289.375	2.919	0	50	CFAA	
CC(C)[C@H]1CCN1S(=O)(=O)c1ccc2ncsc2c1	333104927	QTVODLUTZVANDQ-GFCCVEGCSA-N	296.417	2.715	0	50	CFAA	
CCc1c(C(=O)N[C@@H]2CCCC[C@H]2O)[nH]c2ccccc12	215155405	GKZKQKCIOLBYIW-HUUCEWRRSA-N	286.375	2.764	0	50	CFAA	
O=C(O)[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)C1	238100397	SEWDDZYIVTWGRH-INIZCTEOSA-N	295.338	2.900	0	50	CFAA	
O=C(N1CC[C@@H]1c1ccc(F)cc1)C1(Cn2cccn2)CC1	71746373	ZHCMMUDIFMNPNV-OAHLLOKOSA-N	299.349	2.776	0	50	CFAA	
Cn1ccnc1C(=O)[C@@H]1CCCN(Cc2ccsc2)C1	77319242	DIEQHCMZDRIAPJ-CYBMUJFWSA-N	289.404	2.577	0	50	CFAA	
CC(C)[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O	221037056	BKFJZJKISZFSED-QWRGUYRKSA-N	271.357	2.743	0	50	CFAA	
CCCc1ccc([C@@H](C)NC(=O)NC(C)(C)CO)cc1	426380164	UCMQSYYVTBEUHG-GFCCVEGCSA-N	278.396	2.770	0	50	CFAA	
CCOc1ccc(C(C)(C)NC(=O)C[C@H]2CCOC2)cc1	426428789	NQNYDORNVAGVSK-CYBMUJFWSA-N	291.391	2.863	0	50	CFAA	
CC[C@H](NC(=O)N1CCc2n[nH]cc2C1)c1cccs1	426730233	AANPLZKEBDDINR-NSHDSACASA-N	290.392	2.690	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1ccccc1-n1cccn1	95511195	QFBYNKRHGQMWCF-OAHLLOKOSA-N	285.347	2.849	0	50	CFAA	
CC(=O)c1cc(OCc2ccccc2)cc2c1OCC(=O)N2	91302072	URTYAHMRXXVHKS-UHFFFAOYSA-N	297.310	2.799	0	50	CFAA	
CCCc1cc(C(=O)N(C)Cc2ccc(CC)cn2)[nH]n1	91289458	ZYASVOJTQCMOLO-UHFFFAOYSA-N	286.379	2.592	0	50	CFAA	
CCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC	95953058	LWTBKXCBXFZYDR-UHFFFAOYSA-N	295.379	2.680	0	50	CFAA	
COc1cccc(-c2nc([C@@H]3CCOC3)no2)c1C	96131766	KUJZTSSJHZCUHQ-SNVBAGLBSA-N	260.293	2.558	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1ccc(F)c(F)c1	95508202	VOUOHJIPLRPNPA-GFCCVEGCSA-N	255.264	2.942	0	50	CFAA	
CCc1ccc(Cn2ncnc2[C@@H](O)CCSC)cc1	91779889	BZSZIUGLBVRCFB-AWEZNQCLSA-N	291.420	2.675	0	50	CFAA	
c1cc(-c2ncc[nH]2)cc(-c2nc([C@H]3CCOC3)no2)c1	96150898	XYMVDEAEKBKPEK-LBPRGKRZSA-N	282.303	2.631	0	50	CFAA	
O=C(NC1CC(CO)C1)c1ccccc1Oc1ccccc1	620887889	KAPHCAJTDHRINL-UHFFFAOYSA-N	297.354	2.980	0	50	CFAA	
Cc1nnc(N2CC[C@H](c3ccc(F)cc3)C2)s1	268046613	QNICNKHOWGUKLN-NSHDSACASA-N	263.341	2.980	0	50	CFAA	
Cc1cccc(CCN2CCC[C@H](c3cc[nH]n3)C2)n1	645778890	KRVBWTQAUDLZGN-AWEZNQCLSA-N	270.380	2.535	0	50	CFAA	
CC[C@@H](Cn1cnc2c(C)cc(Cl)cc2c1=O)N(C)C	584900921	CTBFSRXUCNIDCU-LBPRGKRZSA-N	293.798	2.699	0	50	CFAA	
CCC[C@@H]1C[C@@H](c2nc(-c3nc(C)c[nH]3)no2)CCO1	864097147	OFBDVUBORWVDFJ-WDEREUQCSA-N	276.340	2.831	0	50	CFAA	
CCn1ccc2cc(CN3CC[C@H](CC(=O)NC)C3)ccc21	670468412	HQLHOAFUEXZMCP-OAHLLOKOSA-N	299.418	2.619	0	50	CFAA	
Cc1ccc(OC2CN(Cc3cncs3)C2)cc1	670458277	ORKZRKQXBBUCHU-UHFFFAOYSA-N	260.362	2.715	0	50	CFAA	
CS[C@@H]1CC[C@H](N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)C1	685939768	YNFCDEDDAJWDDE-RYMFRWLXSA-N	267.438	2.818	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NC(=O)[C@H]1CC(C3CC3)=NO1)CC2	1875293691	ZQUWSUFRCGYAEF-GDBMZVCRSA-N	284.359	2.653	0	50	CFAA	
Cc1cccc2cc(C(=O)N(C)CCC(=O)O)sc12	668274182	WXFDXZAFLFQYOK-UHFFFAOYSA-N	277.345	2.756	0	50	CFAA	
CC(C)(CNCc1cocn1)c1ccc2c(c1)OCCO2	192300366	NUUPVFSNYAABJM-UHFFFAOYSA-N	288.347	2.513	0	50	CFAA	
COc1cccc(OCCN(C)[C@@H](C)CN(C)C(C)C)c1	1506397727	GUHBIXQERMXPHB-HNNXBMFYSA-N	294.439	2.735	0	50	CFAA	
COCC(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1	12429530	LZQPSFPIQRDONR-LBPRGKRZSA-N	297.345	2.782	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1	13631421	CGACOLNEOHNARM-UHFFFAOYSA-N	282.343	2.997	0	50	CFAA	
CC(C)=CCC[C@@H](C)CCN1CCC(C(N)=O)CC1	16662650	DVOASVJVXRISMV-CQSZACIVSA-N	266.429	2.956	0	50	CFAA	
CC(C)c1ccc(CN[C@H]2CN3CCC2CC3)cc1	19946408	WTORLHTUUKMTSZ-KRWDZBQOSA-N	258.409	2.994	0	50	CFAA	
Cc1nc2ccccc2nc1-c1nccn1[C@@H]1CC[C@H](N)C1	1857667162	SVRHSYLUNJOANR-QWHCGFSZSA-N	293.374	2.854	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1nccc2cccnc12	1875249590	HGQIXUVKTYBJCC-UHFFFAOYSA-N	282.303	2.741	0	50	CFAA	
C[C@@H]1CC[C@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@@H]2C1	100620324	VMRJYDQIIJKTJM-FBIMIBRVSA-N	293.750	2.971	0	50	CFAA	
C[C@H](CNC(=O)Nc1ccc(F)cn1)c1nccs1	123464934	LZZNGEMSLPMEFM-MRVPVSSYSA-N	280.328	2.602	0	50	CFAA	
Cc1cccc2c1OCC[C@@H]2NC(=O)c1ccco1	252496545	PKXHZTWVKCYYLG-LBPRGKRZSA-N	257.289	2.842	0	50	CFAA	
COc1ccc(N[C@H](C)c2csnc2OC)cn1	1875274027	ZSRUKHYLXMSQLD-MRVPVSSYSA-N	265.338	2.728	0	50	CFAA	
Cc1nc(N2C[C@H](C)O[C@H](C)C2)ccc1Br	223871465	SPWADGJSOMAIHH-DTORHVGOSA-N	285.185	2.766	0	50	CFAA	
O=C(O)CCCN1CCc2cccc(Br)c2C1	118533490	KTCQOAIQPTZPNB-UHFFFAOYSA-N	298.180	2.672	0	50	CFAA	
Cc1ccn(-c2ccc(NC(=O)c3ccccn3)cc2)n1	12463172	FKHKBAXYAJPFGK-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
NC(=O)c1ncoc1-c1ccc(Cl)cc1Cl	107967	OPEXXCGOKDNHHN-UHFFFAOYSA-N	257.076	2.747	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCN(c2ccccc2)CC1	116970	MSMFQUMYMAXCDQ-UHFFFAOYSA-N	284.334	2.788	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccccc2)cc1	299781	AODURBKQPXZTLP-UHFFFAOYSA-N	255.317	2.554	0	50	CFAA	
COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1	512169	PJIXQSSNWHGPIX-UHFFFAOYSA-N	263.337	2.556	0	50	CFAA	
Cc1ccc(Nc2nc(N)nc(C(F)(F)F)n2)c(C)c1	528494	FLLMIGCTGPOQHB-UHFFFAOYSA-N	283.257	2.833	0	50	CFAA	
Cc1cc(C)cc(OCC(=O)Nc2cccnc2)c1	904124	UCLXPBBSQZLGPA-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
O=C(CCc1ccccc1)N1CCN(c2ccccc2)CC1	44828	JZTGCJCGVHCPIQ-UHFFFAOYSA-N	294.398	2.968	0	50	CFAA	
Cc1ccc(S(=O)(=O)Oc2ccccc2C=O)cc1	1954875	IPWGJYLXLDJKOC-UHFFFAOYSA-N	276.313	2.575	0	50	CFAA	
Cc1nsnc1C(=O)Nc1cc2ccccc2cn1	2356137901	AERKIRBOYYIVJB-UHFFFAOYSA-N	270.317	2.647	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CCCc1ccccc1)C(=O)O	2529151	AIFKBFKJMQTYAM-ZDUSSCGKSA-N	293.363	2.987	0	50	CFAA	
CCC[P@](=O)(CC(=O)N(CC)CC)c1ccccc1	2889503	JBJHBLJAOOWKQZ-IBGZPJMESA-N	281.336	2.953	0	50	CFAA	
OCCOc1ccccc1-c1ocnc1CC1CC1	2356156892	VULPWMUGZKCRFH-UHFFFAOYSA-N	259.305	2.665	0	50	CFAA	
Cn1nnnc1SCc1csc(-c2ccccc2)n1	3235339	PXNLYYXEPAHWOO-UHFFFAOYSA-N	289.389	2.626	0	50	CFAA	
Cc1ncsc1CN1CC[C@H](c2ccccc2)[C@H](O)C1	2356167204	KFWIAKHKBVGTDH-HUUCEWRRSA-N	288.416	2.802	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2ccccc2Cl)o1	6452431	WESLEJOTSNKAGJ-UHFFFAOYSA-N	283.740	2.762	0	50	CFAA	
CC[C@H](C)Sc1nc(O)cc(=O)n1-c1ccccc1	8572943	FXVTVSOUVXVCNW-JTQLQIEISA-N	276.361	2.829	0	50	CFAA	
CC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C(C)(C)C	8964416	CNTZGHXRXSJPMQ-UHFFFAOYSA-N	286.375	2.984	0	50	CFAA	
O=Cc1ccccc1OCc1cn2ccccc2n1	20030958	BNKAPWMAPRKXLB-UHFFFAOYSA-N	252.273	2.726	0	50	CFAA	
Cc1cccnc1C[C@@H](C)Nc1ncc(C)c(N(C)C)n1	65383127	VCGVPRUYCAYUHF-CYBMUJFWSA-N	285.395	2.598	0	50	CFAA	
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	57435	WYWIFABBXFUGLM-UHFFFAOYSA-N	260.381	2.851	0	50	CFAA	biogenic,fda
O=C(O)[C@H]1CC=C(Cl)C[C@H]1C(=O)NC1CCCCC1	4949664	OUULHQDOHGXNAE-NWDGAFQWSA-N	285.771	2.669	0	50	CFAA	
C[C@@H]1CN(c2ccccc2)CCN1C(=O)CCn1cccc1	71746184	WPUUHIHBRYMNRP-MRXNPFEDSA-N	297.402	2.616	0	50	CFAA	
FC(F)(F)CCc1ccnc(NCc2ccccn2)n1	71776301	DOYWENWQSWAFIM-UHFFFAOYSA-N	282.269	2.979	0	50	CFAA	
COC[C@H]1CCN(Cc2cnc(C3CCCCC3)nc2)C1	215101101	DAWIFVYPMCZAIC-AWEZNQCLSA-N	289.423	2.993	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)CCc1cnn(C)c1	216415915	PWSYHDUPBCJDGA-ONEGZZNKSA-N	273.355	2.747	0	50	CFAA	
Cn1cc(C(=O)N2CC3(CC3)C2)c(C2CCCCC2)n1	334881411	WVWMQPDLRJRLGN-UHFFFAOYSA-N	273.380	2.704	0	50	CFAA	
Cc1c(F)cccc1C(=O)N1CCCC[C@H]1CCC(=O)O	263184335	KNYOLSWCAZNSBG-LBPRGKRZSA-N	293.338	2.994	0	50	CFAA	
CC1(C)C[C@]1(CNC(=O)c1cnc[nH]1)c1ccccc1	223133642	NXHDAZWPVOIIJH-INIZCTEOSA-N	269.348	2.507	0	50	CFAA	
CCC[C@]1(CO)CCN(C(=O)c2cnc(C(C)C)s2)C1	290765713	VQTVLTPZDDPZQR-HNNXBMFYSA-N	296.436	2.891	0	50	CFAA	
CCCOc1ccc(Cl)cc1C(=O)N1CC[C@@H](CN)C1	178521909	ZCYLRAPXVJVVFR-NSHDSACASA-N	296.798	2.550	0	50	CFAA	
Cc1csc([C@H]2CCCCN2C(=O)CC2(O)CCC2)n1	336242832	AOXBSQGNLNDAIW-GFCCVEGCSA-N	294.420	2.810	0	50	CFAA	
C[C@@H](Cc1nc(-c2cccnn2)no1)c1ccccc1	92062366	VCMVSNFTFHMREF-NSHDSACASA-N	266.304	2.873	0	50	CFAA	
O=C(NC1CCCC1)N1CCC[C@](CO)(CC2CC2)C1	91434947	YGUHGUBPMJKKPX-INIZCTEOSA-N	280.412	2.513	0	50	CFAA	
COCCc1noc(-c2c[nH]nc2C2CCCCC2)n1	95373129	FEDDUUGPEZEXMC-UHFFFAOYSA-N	276.340	2.696	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(C(=O)N2CCCC2)C1	91594101	XUBCKEIKANDFQC-INIZCTEOSA-N	280.412	2.633	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)c1sccc1C1CC1	341201137	BBWNATZWYAFJER-YUSALJHKSA-N	263.362	2.675	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H]1C=Nc3ccccc31)C2	242648790	RIJFNUHYNBVLOZ-UKTARXLSSA-N	284.359	2.655	0	50	CFAA	
C[C@@H](NCc1coc(-c2ccccc2)n1)c1nccn1C	183036572	XIBXPHJGSCBGSP-GFCCVEGCSA-N	282.347	2.926	0	50	CFAA	
COc1ccc([C@@H]2CCN(c3nnc(C)o3)C2)cc1F	624741903	YNVPRXRPDVFAIT-LLVKDONJSA-N	277.299	2.520	0	50	CFAA	
COCC1(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)CCC1	285343685	RRAOOZUPAZUXNM-CQSZACIVSA-N	291.366	2.958	0	50	CFAA	
CCC[C@H](C(=O)N1CCC(OCC)CC1)n1cccc1	584894783	UUBIUZJWWHCAIG-OAHLLOKOSA-N	278.396	2.857	0	50	CFAA	
COc1cccc2ccc(N(C)C[C@H]3CCCN3C)nc12	824804975	JBJSDRMETPIHPC-CQSZACIVSA-N	285.391	2.774	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H](C)[C@@H]1CC1(F)F	630061464	XMVJMJIRVMEINJ-PWSUYJOCSA-N	279.334	2.978	0	50	CFAA	
COCC1(CNC(=O)c2cccc(-c3ncc[nH]3)c2)CCC1	670446617	YWZLTDYYEJHQAD-UHFFFAOYSA-N	299.374	2.623	0	50	CFAA	
C[C@H](NC(=O)N1CCC1)c1ccc2ccn(C)c2c1	1875304768	USOUGCVQYBEEAI-NSHDSACASA-N	257.337	2.655	0	50	CFAA	
Clc1ccc2[nH]cc(I)c2n1	44712846	DTYKKMQQSSHZFS-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
O=C(NCc1cccnc1)N1Cc2ccccc2C2(CC2)C1	186936110	YHFIZQXZWGGYJC-UHFFFAOYSA-N	293.370	2.839	0	50	CFAA	
Cc1ncsc1CN(C)c1nc2ccccc2[nH]1	170591109	UJGWJWFYZRCMCT-UHFFFAOYSA-N	258.350	2.964	0	50	CFAA	
CO[C@@H]1CC[C@@H](NC(=O)NC2CCC(OC(C)C)CC2)C1	190226590	PKWOMXSZLNZWTP-HXSCFSKGSA-N	298.427	2.589	0	50	CFAA	
NCCC1CCN(c2nc(-c3ccccc3)ns2)CC1	563229116	MKBGRURVUANNRA-UHFFFAOYSA-N	288.420	2.770	0	50	CFAA	
C[C@@H](O)c1ccc(CNC(=O)Nc2ncccc2F)cc1	193903622	TUGHZIJMIGNDDX-SNVBAGLBSA-N	289.310	2.596	0	50	CFAA	
O=C(O)[C@@H](C(=O)Nc1cccc(Cl)c1O)C1CCCC1	663039664	DJEHNMOQCZOWGA-LLVKDONJSA-N	297.738	2.875	0	50	CFAA	
O=C(Nc1nccs1)c1cccn1Cc1ccncc1	725878579	SGTFIKRNLACOCO-UHFFFAOYSA-N	284.344	2.640	0	50	CFAA	
COc1cc(F)ccc1-c1nccn1CCC(C)(C)O	1857677124	XXXSLHFFMPWGMB-UHFFFAOYSA-N	278.327	2.859	0	50	CFAA	
CSc1ccnc(N(C)[C@H](C)c2ccccn2)n1	408524339	SISCPXGALYWFTK-SNVBAGLBSA-N	260.366	2.791	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC[C@H](O)C2)CC1	110914992	SSWIJCQQSRKHQR-NSHDSACASA-N	255.358	2.549	0	50	CFAA	in-vitro
Nc1c(C(=O)O)cc(Br)c2ccccc12	115754124	NWPPYQDIGHSGNJ-UHFFFAOYSA-N	266.094	2.883	0	50	CFAA	in-vitro
Cc1oc(C(C)C)cc1C(=O)N(C)CC1(O)CCC1	332031997	OLFPJOKEFDYMGE-UHFFFAOYSA-N	265.353	2.698	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H](C)n2nc(C)c(C)cc2=O)c1	1848442495	DSXBXBPJNICMBH-AWEZNQCLSA-N	299.374	2.677	0	50	CFAA	
Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1-c1ccncc1	1008088	PAOWMUJXGOUFQL-MDWZMJQESA-N	299.355	2.813	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H](C3(O)CC3)C2)n1C(F)F	1772806761	DIPXFFMUSMCQPZ-LLVKDONJSA-N	298.333	2.569	0	50	CFAA	
CCCCOc1ccccc1NC(=O)CCC(=O)O	12138005	HPWXXYGKTAGSHC-UHFFFAOYSA-N	265.309	2.669	0	50	CFAA	
O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1	5050464	AUGQHMKOTUAOET-UHFFFAOYSA-N	265.652	2.884	0	50	CFAA	
COc1ccc(C(=O)Nc2ccccc2OC)c(OC)c1	5513284	YWQJDPCIDMNKJR-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	biogenic
CCOP(=O)(OCC)Oc1ccc([S@](C)=O)cc1	5650787	GNTVZNNILZKEIB-GOSISDBHSA-N	292.293	2.984	0	50	CFAA	in-vitro
CCOC(=O)c1nc2ccc(Cl)cn2c1Cl	5953093	HPVWUQQWDKOQHN-UHFFFAOYSA-N	259.092	2.818	0	50	CFAA	
CCCNCC[C@H]1CCC(=O)N1CCc1cccs1	11782783	DUIYIZNJQRWKJW-CYBMUJFWSA-N	280.437	2.671	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)cc1)NC1CCCC1	14291425	JGIFSUJQXXWOLG-UHFFFAOYSA-N	273.785	2.702	0	50	CFAA	
CSc1ccccc1C(=O)N1C[C@H](C)O[C@H](C)C1	16527215	CQFOBDRWVBGJEF-PHIMTYICSA-N	265.378	2.658	0	50	CFAA	
CCCO[C@@H]1CCCN(C[C@@H]2CCCCCN2C)C1	19884781	GRQMHXSSAHAFDW-JKSUJKDBSA-N	268.445	2.752	0	50	CFAA	
COc1ccc(CNC(=O)c2ccc(F)cc2)cc1	445415	HIIZJDJIMFHGGN-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	biogenic,in-vitro
Cc1cc(N2CCC[C@H]2c2nc3c([nH]2)CCCC3)ncn1	328618948	FGULBAVGMXHVME-AWEZNQCLSA-N	283.379	2.728	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2C[C@@H](C)C[C@@H](C)C2)cc1	7166518	YQOVOYVJMBRRQX-OWCLPIDISA-N	277.408	2.713	0	50	CFAA	
COc1cc2c(cc1OC)CN([C@H]1CCSC1)CC2	23283041	KYFQUVCQJFGWCO-ZDUSSCGKSA-N	279.405	2.567	0	50	CFAA	
COc1ncccc1CN1CC[C@@H](C(=O)O)c2ccccc21	388549409	VWPUJOIECYJVSX-CQSZACIVSA-N	298.342	2.669	0	50	CFAA	
Cc1cc(C)cc([C@H](O)CN2CCC[C@@]3(CCOC3)C2)c1	832343832	MHEWAEWQEZCBOB-QZTJIDSGSA-N	289.419	2.839	0	50	CFAA	
O=C(CN1CCC[C@H]1C1CC1)Nc1ccc(Cl)nc1	851750205	AIDXIAAILCUMLW-LBPRGKRZSA-N	279.771	2.548	0	50	CFAA	
FC(F)(F)Oc1ccccc1CN[C@@H]1CCCOC1	109543130	KSXCODMGBXALLK-LLVKDONJSA-N	275.270	2.854	0	50	CFAA	
CC(C)[C@H]1CN(Cc2cccc(C(=O)O)c2)CCCO1	262944140	ALNZDKWSKFRVLO-OAHLLOKOSA-N	277.364	2.632	0	50	CFAA	
CCC(CC)(CNC(=O)c1csc(C)c1C)C(=O)O	263531309	MNHDRSGIFHYFOB-UHFFFAOYSA-N	283.393	2.986	0	50	CFAA	
CCc1noc(CN(CC)Cc2ccsc2)n1	65504068	ITZKJGBRPLWVQV-UHFFFAOYSA-N	251.355	2.716	0	50	CFAA	
OC1(CN2CC[C@@H](COCc3ccccc3)C2)CCCC1	336712392	MNCRGNHHKRNITG-QGZVFWFLSA-N	289.419	2.830	0	50	CFAA	
FC1(F)CCCC[C@@H]1CN1CCO[C@H](c2cc[nH]n2)C1	2325771926	CBFRMIUITVPZBV-YPMHNXCESA-N	285.338	2.609	0	50	CFAA	
CC1(C)CN(C(=O)OC2CC2)CC2(CCCC2)O1	2325776281	KSDDTODCESAWRT-UHFFFAOYSA-N	253.342	2.709	0	50	CFAA	
CCCn1ccc(CN2CC[C@@H](C(=O)O)CC23CCC3)n1	2325788134	NUFCXVCMRARXJM-CYBMUJFWSA-N	291.395	2.512	0	50	CFAA	
O=C(NCC1CSC1)NC1CCCCCCC1	864247369	XBDYBGJBUBLSSF-UHFFFAOYSA-N	256.415	2.762	0	50	CFAA	
CCOC(=O)N1CCC(N2C[C@H](C)C[C@@H](C)C2)CC1	279794	RIOABTFIOCQRDS-CHWSQXEVSA-N	268.401	2.585	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc(N(C)C)cc2)nc1	303908	APPWBZUAPWKKBC-UHFFFAOYSA-N	255.321	2.708	0	50	CFAA	
CCCCNC[C@@H](O)COc1ccc(Cl)c(C)c1	2479022	FFULVJAIHOSFLK-GFCCVEGCSA-N	271.788	2.778	0	50	CFAA	
CC(C)c1nc(O)ccc1C(=O)N1CC(c2ccncc2)C1	2356138624	PGAUCQXFYPOMGL-UHFFFAOYSA-N	297.358	2.545	0	50	CFAA	
C[C@@H](C(=O)c1ccc(O)cc1O)c1ccc(O)cc1	2561222	JDJPNKPFDDUBFV-SECBINFHSA-N	258.273	2.790	0	50	CFAA	endogenous,in-man
C[C@@H](NC(=O)CCC(=O)O)c1cccc2ccccc12	2569702	AUSXHLAOQYCBAR-LLVKDONJSA-N	271.316	2.882	0	50	CFAA	
CCCCN(CC)C(=O)c1ccc(OC)cc1OC	2739535	DAGOUBMVIGXPKQ-UHFFFAOYSA-N	265.353	2.966	0	50	CFAA	
COc1cccc(OC)c1OCCCN1CCCCC1	2931618	IBKJLOGRVOHUHN-UHFFFAOYSA-N	279.380	2.959	0	50	CFAA	
CC(C)(CO)NCc1ccc(-c2ccc(F)cc2)o1	4841703	QJPCVZHKXKZASD-UHFFFAOYSA-N	263.312	2.946	0	50	CFAA	
Cc1cccc(OC(=O)[C@H]2COc3ccccc3O2)c1	4866645	CTQCAZQYYUESCL-OAHLLOKOSA-N	270.284	2.740	0	50	CFAA	
Cc1ccc(-c2nnc(COC(=O)c3cccnc3)o2)cc1	4868990	LDAAAPWAFLZNMH-UHFFFAOYSA-N	295.298	2.797	0	50	CFAA	
CCOc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1	4869168	NVZAHSAGLKCWBU-UHFFFAOYSA-N	299.326	2.965	0	50	CFAA	
CCOc1cc(/C=C2/[C@@H](O)C3CCN2CC3)ccc1OC	6701150	JKFJZEMXJWAHRS-QXSWTLKVSA-N	289.375	2.521	0	50	CFAA	
COc1ccccc1C[C@H]1CC(=O)N(c2ccccc2)C1=O	100549777	MTSWAFKWRLHMQL-AWEZNQCLSA-N	295.338	2.817	0	50	CFAA	
Cc1ccc(-n2nnc(C(=O)NC3CCCC3)c2C)cc1C	8021705	XYKJGBBTOBYNLH-UHFFFAOYSA-N	298.390	2.865	0	50	CFAA	
C[C@H](CCO)Nc1ccnc2cc(Br)cnc12	135525857	OULZCUIZINFXRA-MRVPVSSYSA-N	296.168	2.575	0	50	CFAA	
C[C@@H](CCN1CCN(c2ncccn2)CC1)c1ccccc1	23282084	JBLYGOPLFJUOCM-INIZCTEOSA-N	296.418	2.792	0	50	CFAA	
Cc1cc(C)n2nc(C(=O)N(C)Cc3ccc(C)o3)cc2n1	67850860	UBWJGEWBDLUPFV-UHFFFAOYSA-N	298.346	2.520	0	50	CFAA	
COc1ccccc1OCCCCCN1CCOCC1	23115489	PLNXHNUXIXUNRR-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
O=C(COc1ccccc1Cl)N1CCCCC1	455431	DNYDTYAGSLBONF-UHFFFAOYSA-N	253.729	2.731	0	50	CFAA	
Cc1nc(CCn2cc(C[C@H](C)c3ccccc3)nn2)no1	67909607	XEMPEDFTHVCDLX-LBPRGKRZSA-N	297.362	2.558	0	50	CFAA	
Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCOCC1	20994084	LKBOBLYOPFJCNE-UHFFFAOYSA-N	294.301	2.760	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2CCCC[C@H]2C1)N1CCCOCC1	366832252	ORTQTQYHKFIEGN-SOUVJXGZSA-N	265.397	2.842	0	50	CFAA	
COc1ccc(-c2nc(NCCO)c3ccccc3n2)cc1	1776897	OVPRPZGHCBLKAJ-UHFFFAOYSA-N	295.342	2.710	0	50	CFAA	
O=C1[C@H]2Cc3ccccc3CN2C(=S)N1c1ccccc1	2797078	ZOJHMHHALRFRQE-OAHLLOKOSA-N	294.379	2.745	0	50	CFAA	
CC(C)c1noc(-c2ccc(NCC(C)(C)CO)nc2)n1	39394756	HHQVJEYHVMLKEU-UHFFFAOYSA-N	290.367	2.685	0	50	CFAA	
Nc1cc(N[C@H]2CCCN(CC3CCCCC3)C2)ncn1	72409965	ARLYWKHYFZEZTL-AWEZNQCLSA-N	289.427	2.515	0	50	CFAA	
CC[C@@H](Nc1cnn(-c2cccc(Cl)c2)c1C)C(N)=O	126799099	NCGOGSJDQRHWNB-GFCCVEGCSA-N	292.770	2.510	0	50	CFAA	
CCN1CCC[C@H](N2CCC(CN3CCCCC3)CC2)C1	32511794	SNKYYSOJPXDMBK-SFHVURJKSA-N	293.499	2.669	0	50	CFAA	
C[C@@H](Cn1cccn1)Nc1nccc(CCC(F)(F)F)n1	71776344	GGKVNGMQOXAWOG-JTQLQIEISA-N	299.300	2.669	0	50	CFAA	
Fc1ccc2[nH]c([C@@H]3CCCN3Cc3c[nH]cn3)nc2c1	77321714	FRVDVEYJNJDVKS-AWEZNQCLSA-N	285.326	2.762	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CC[C@H](N)C[C@H]2C)cc1Cl	237483715	OSBRMCURUYIRPX-LJXRPBPOSA-N	292.810	3.000	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)Nc1cccc2c[nH]nc12	336111056	OLNHOHHXQFEXPL-AAEUAGOBSA-N	273.336	2.707	0	50	CFAA	
CCOC(=O)[C@@H]1C[C@H]1c1ccc(-c2cnc[nH]2)cc1	219884496	SNWOQIWYHRRUOF-QWHCGFSZSA-N	256.305	2.743	0	50	CFAA	
CC1(C)NC(=O)Nc2cc(Br)ccc21	211352729	IRMWUNGRIOADQV-UHFFFAOYSA-N	255.115	2.819	0	50	CFAA	
CN(Cc1cn(C)nc1-c1ccccc1)[C@@H]1CCCC[C@@H]1O	215270946	REZXWVPSPAKLHN-SJORKVTESA-N	299.418	2.822	0	50	CFAA	
CCC[C@H]1COCCN1C(=O)c1ccccc1-c1ncc[nH]1	71278613	XTDPIYWBKBXRDY-ZDUSSCGKSA-N	299.374	2.718	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C)c2cccnc12	174053719	WWGXZRJOBSKXJT-GFCCVEGCSA-N	290.388	2.716	0	50	CFAA	
Cc1nnc(-c2cccc(NC(=O)CC(F)(F)F)c2)o1	174374056	ZYMFLSOMMSPFOJ-UHFFFAOYSA-N	285.225	2.936	0	50	CFAA	
CCOC(=O)c1ncoc1-c1ccc(OCC)cc1	43304335	GOYYGRAWNFJQBS-UHFFFAOYSA-N	261.277	2.917	0	50	CFAA	
O=C(CC1CCC1)Nc1nc2c(s1)C(=O)CCC2	175894646	ISUAZLZTQKRMDD-UHFFFAOYSA-N	264.350	2.791	0	50	CFAA	
CCCCCNC(=O)N(C)[C@H](COC)c1ccccn1	426395085	ABGVXKKTVKESKZ-CQSZACIVSA-N	279.384	2.601	0	50	CFAA	
CSCCC(=O)N(C)Cc1cc(C(C)C)on1	220352892	JCPCEDXAIMCTGC-UHFFFAOYSA-N	256.371	2.510	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1C(=O)c1ccc(-c2ccccc2)[nH]1	291863772	HTMRSRNDBKXVKU-KBPBESRZSA-N	298.386	2.915	0	50	CFAA	
CCOc1ccccc1CNC(=O)[C@@H]1CCCCCN1C	97575094	OWOACSNAMIPAKW-HNNXBMFYSA-N	290.407	2.576	0	50	CFAA	
CCc1cnc(N[C@H](C)Cc2cccc(C)n2)nc1	95375809	GUJBBMBKHHSQNO-GFCCVEGCSA-N	256.353	2.786	0	50	CFAA	
O=C(O)[C@H]1CCCCN1Cc1ccc(Cl)cc1F	162533628	ITSNRQJAIQDRQP-GFCCVEGCSA-N	271.719	2.918	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CCC[C@@H](CCC(=O)O)C2)o1	237802241	SAMGUTGVGYCQSL-LBPRGKRZSA-N	279.336	2.613	0	50	CFAA	
Cn1cc(C(=O)N2CC[C@H](O)C23CCCC3)c2ccccc21	293808953	CKCZFJPXOBHFAF-INIZCTEOSA-N	298.386	2.698	0	50	CFAA	
CCn1ccnc1CN1CC[C@H]1c1cccc(OC)c1	243914745	BKGNVBVDCPXMRT-HNNXBMFYSA-N	271.364	2.859	0	50	CFAA	
Cc1ccccc1CN(CCO)Cc1cc(C2CC2)on1	244796198	RUUZYJVGAAYLSP-UHFFFAOYSA-N	286.375	2.855	0	50	CFAA	
CCCn1ncnc1[C@@H](C)NC(=O)c1cccc(F)c1C	534585398	HAXKCPORYDQHNA-LLVKDONJSA-N	290.342	2.627	0	50	CFAA	
COc1cc(OC2CCC2)c2c(O)nc(Cl)nc2c1	498049353	OSPXEAYTJZRXAB-UHFFFAOYSA-N	280.711	2.929	0	50	CFAA	
O=C(O)CC1(CC(=O)N2C[C@@H]3CC[C@]3(CF)C2)CCCC1	1875270895	XTWIALFDXXAGQT-LRDDRELGSA-N	297.370	2.620	0	50	CFAA	
O=C(O)Cc1ccccc1CNC(=O)C1CCC=CCC1	1875269953	ZPNAUDHWGMNYRR-UHFFFAOYSA-N	287.359	2.676	0	50	CFAA	
CC(C)C1=NO[C@H](C(=O)Nc2cccc(-n3cccn3)c2)C1	952870355	XRMFEQOQXXTYRF-HNNXBMFYSA-N	298.346	2.612	0	50	CFAA	
Cc1cc(CN(C)C(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)ccn1	1565516577	XNCRKFHEERARKA-SNPRPXQTSA-N	273.380	2.720	0	50	CFAA	
CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCC[C@H]1O	71384727	BHHJZKSRZGUTSJ-UONOGXRCSA-N	281.783	2.644	0	50	CFAA	
CC(=O)N(C[C@H]1CCCN1Cc1cccs1)C1CC1	275811822	UDIHPUJNVDCNRN-CQSZACIVSA-N	278.421	2.723	0	50	CFAA	
CCOC(=O)[C@@H](NCc1ccccc1F)C(C)C	170076948	QGJNRFIBFXGFPA-ZDUSSCGKSA-N	253.317	2.503	0	50	CFAA	
COc1nccc(NC(=O)N2C[C@H](C)[C@@H]2c2ccccc2)n1	278621094	NIHVOKAKGVRMKR-SMDDNHRTSA-N	298.346	2.710	0	50	CFAA	
Cc1ccccc1C1(CNC(=O)NC2CCOCC2)CC1	171082771	PEXKXCRXUFKVCT-UHFFFAOYSA-N	288.391	2.505	0	50	CFAA	
CC[C@H](c1ccccc1)c1nnc2n1CC[C@H](C(=O)OC)C2	601043817	BXEIBUSBJXFFBU-UONOGXRCSA-N	299.374	2.555	0	50	CFAA	
CC[C@H](C)c1nnc(-c2cnnn2-c2cccc(F)c2)o1	1329145529	CUUCDOOMQLZZST-VIFPVBQESA-N	287.298	2.970	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)CC[C@@H]2CCCN2C)C1	585132388	VMJRMCSWQLMAQO-LSDHHAIUSA-N	298.496	2.995	0	50	CFAA	
C[C@H](NCc1noc2c1CCCC2)[C@@H]1CCCCO1	585136530	JQOAHWLBYYBEFP-FZMZJTMJSA-N	264.369	2.601	0	50	CFAA	
CC1(C)C[C@@H](n2cc(-c3ccccc3F)nn2)CO1	641087298	CNJALSSOUANZNF-SNVBAGLBSA-N	261.300	2.824	0	50	CFAA	
CC1(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1	649365762	BVMCKYADTGVCEV-UHFFFAOYSA-N	259.261	2.870	0	50	CFAA	
CC(C)OCC[C@@H]1CCCCN1C(=O)CC1CCNCC1	195543473	NMKQZVLRMKHHKI-INIZCTEOSA-N	296.455	2.572	0	50	CFAA	
c1ncc(-c2nccn2-c2ccc3sncc3c2)cn1	1857707518	VMZOTIPMQUAWAD-UHFFFAOYSA-N	279.328	2.939	0	50	CFAA	
COc1ccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)c(F)c1	1704279987	CZKXQDUNVHUQAV-NMWPEEMBSA-N	293.382	2.816	0	50	CFAA	
CC(C)[C@H](C)N(C(=O)c1cnn2ccc(N)cc12)C1CC1	1615615868	SSDRZNWEOQVACB-NSHDSACASA-N	286.379	2.566	0	50	CFAA	
C/C=C/c1ccc(OCC(=O)OCC)c(OC)c1	150387	KMXACEDBMFZRNV-GQCTYLIASA-N	250.294	2.670	0	50	CFAA	
Cc1ccc2oc(CN3C[C@H](O)[C@@H](F)C3)c(C)c2c1	1615697946	WAAUVWKKSNANNJ-STQMWFEESA-N	263.312	2.564	0	50	CFAA	
COCCNC(=O)c1ccc(-c2ccccc2)cc1	5511767	SUFSBNBHOOPFGL-UHFFFAOYSA-N	255.317	2.730	0	50	CFAA	
COc1ccccc1OCCNC(=O)c1cccc(F)c1	14869066	RFMJKOUOLBXYND-UHFFFAOYSA-N	289.306	2.643	0	50	CFAA	
C[C@@H](CC(=O)N1C[C@@H](C)O[C@H](C)C1)c1ccccc1	16156441	OHWNBJDXBGUEMX-BFHYXJOUSA-N	261.365	2.816	0	50	CFAA	
Cc1ccc(COC[C@@H](O)CN2CCC(C)CC2)cc1	16579126	SPQIMZWWSLLQAT-KRWDZBQOSA-N	277.408	2.604	0	50	CFAA	
CCCCC[C@H](C)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	239038990	FGJYDKATMIMGFF-YNEHKIRRSA-N	269.385	2.962	0	50	CFAA	
O=C(c1ccc(O)cc1F)N1CC(Cc2ccccc2)C1	378499838	SEPKNCDTCVDMHU-UHFFFAOYSA-N	285.318	2.846	0	50	CFAA	
O=C(O)[C@@H]1CCCN1Cc1c(Cl)ccc2cccnc12	262665573	PIHWPZKMEMEBFN-ZDUSSCGKSA-N	290.750	2.937	0	50	CFAA	
OC1(CNc2cnc3ccccc3n2)CCCCC1	111355916	HZEWMQRAHYHHAA-UHFFFAOYSA-N	257.337	2.737	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	5050060	OCBMLGRTGAUXCZ-NWDGAFQWSA-N	279.311	2.964	0	50	CFAA	
CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)O	11866889	SRXXTYJMEAEENN-NSHDSACASA-N	275.304	2.662	0	50	CFAA	
COC(=O)c1ccc2nccc(N3CCCC3)c2c1	261352222	ODLBMTSMIGZJSN-UHFFFAOYSA-N	256.305	2.622	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@@H](O)[C@@H](C)C2)cc1Cl	167011146	XNUJZJHSPJSEJS-GXFFZTMASA-N	282.771	2.883	0	50	CFAA	
O=C1NCCCC[C@H]1NCc1cscc1C(F)(F)F	356182176	FJAQWGYHSDFTBB-SNVBAGLBSA-N	292.326	2.525	0	50	CFAA	
CC[C@](C)(CN=c1[nH]cncc1-c1ccccc1)[C@H](C)O	2325722916	SKJIXSKWLCURMS-SUMWQHHRSA-N	285.391	2.775	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)C3(N)CCCC3)cc2)c1C	2325795406	DOKBFKFRYXFYNC-UHFFFAOYSA-N	298.390	2.699	0	50	CFAA	
CCOc1cccc(-c2cn(-c3cccnc3F)nn2)c1	2325818213	KYUWCZHJGPQTOZ-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
Cc1ncccc1CN=c1[nH]c(-c2cccnc2)cs1	2325825300	LOWKUUSOACICDJ-UHFFFAOYSA-N	282.372	2.943	0	50	CFAA	
Cc1nsc2ncn(CC[C@@H]3C[C@H]3C3CC3)c(=O)c12	917662423	MNNJCEUYQBJSAP-MNOVXSKESA-N	275.377	2.598	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)c(C)c2)C1	31632	RXAJDGLWOKSCNO-OAHLLOKOSA-N	289.375	2.719	0	50	CFAA	
Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1	85474	RFQXSRPFYWMUDV-UHFFFAOYSA-N	274.341	2.652	0	50	CFAA	
CCOC(=O)N1CCC(NCCc2cccc(F)c2)CC1	221628	PEZDRLZDUUSZNR-UHFFFAOYSA-N	294.370	2.579	0	50	CFAA	
c1cc(Nc2cccc3nonc23)c2nonc2c1	291851	AAPVUCAKNAGIHN-UHFFFAOYSA-N	253.221	2.503	0	50	CFAA	
OC[C@@H]1CCCN1Cc1cccc(Cl)c1Cl	757228	GYCFFGIRUFLMHF-JTQLQIEISA-N	260.164	2.950	0	50	CFAA	
COc1ccc(NC(=O)c2ccoc2C)cc1OC	1001994	ZOUUEFMUIZORJF-UHFFFAOYSA-N	261.277	2.858	0	50	CFAA	
CC(=O)c1ccccc1OCc1ccc(C(=O)O)o1	6761675	SFKPRWXGJAXWIO-UHFFFAOYSA-N	260.245	2.759	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O	6882663	JDAQDIQHICLYKH-CHWSQXEVSA-N	291.347	2.864	0	50	CFAA	
Cc1cnn(CCC(=O)Nc2cc(C3CCCC3)[nH]n2)c1	118702418	RERIPHFCAOWWIK-UHFFFAOYSA-N	287.367	2.601	0	50	CFAA	
Oc1ccc(-c2ncc(F)c(N3CCCC3)n2)cc1	65398992	UHRRFXXSECSFCQ-UHFFFAOYSA-N	259.284	2.589	0	50	CFAA	
COC(=O)c1ccc(OCCN2CCCCCC2)cc1	4978641	WMGYOGYXZVNZIU-UHFFFAOYSA-N	277.364	2.728	0	50	CFAA	
CN(C)c1ccc(CCCNC(=O)NC2CC=CC2)cc1	119400231	JEDSCJNAWNEWLE-UHFFFAOYSA-N	287.407	2.703	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)CC(=O)Nc1cccc(C)c1C	1506405335	BDTIUDXSLVLHSP-CQSZACIVSA-N	286.375	2.809	0	50	CFAA	
Cn1cc(CCCN2CCc3c([nH]c4ccccc34)C2)cn1	23159052	DDFWIQMWJUAZHL-UHFFFAOYSA-N	294.402	2.892	0	50	CFAA	
CCC(CC)[C@H]1CC(=O)NCc2nc3ccccn3c21	65435252	HIRPGJGJXJVREL-GFCCVEGCSA-N	271.364	2.874	0	50	CFAA	
Cc1cc(F)ccc1NC(=S)Nc1cn(C)nc1C	2799821	BTNXWKNNLXXNIF-UHFFFAOYSA-N	278.356	2.985	0	50	CFAA	
Cc1ccc(C)c(OCn2ccc(C(=O)N3CCCC3)n2)c1	2800405	RPANLHFKSFFDTK-UHFFFAOYSA-N	299.374	2.772	0	50	CFAA	
O=C(Cc1cccc(F)c1)N1CCCC[C@@H]1c1ncon1	123500975	QADYDURCTGMZJK-CYBMUJFWSA-N	289.310	2.505	0	50	CFAA	
O=C(NCCCF)N1CC[C@@H](Cc2ccccc2)C1	123908187	CDNJMHRJTNYMSM-AWEZNQCLSA-N	264.344	2.620	0	50	CFAA	
COc1ccc(C)nc1NC(=O)NC[C@H]1Cc2ccccc21	126925048	RWQLAVFPKIGXMC-CYBMUJFWSA-N	297.358	2.860	0	50	CFAA	
CCNc1ncc(CN2CCCC[C@H]2CCCOC)cn1	77554016	URZHSTYFUQIUQD-HNNXBMFYSA-N	292.427	2.690	0	50	CFAA	
CCC1(c2ccccc2)CN(C(=O)c2cnc(O)cc2C)C1	334612097	CXGOJDJXAWMRCG-UHFFFAOYSA-N	296.370	2.899	0	50	CFAA	
Cc1ccc2c(n1)OCCN2C(=O)[C@@H]1CC=CC[C@H]1C	335934180	WWTBZYZOUZOBCD-DGCLKSJQSA-N	272.348	2.718	0	50	CFAA	
C[C@@H]1CC[C@H](NCCCOC2CCOCC2)C[C@H]1C	240454666	FXYPGOHNCSWAJC-KFWWJZLASA-N	269.429	2.986	0	50	CFAA	
Clc1ccc(CN2CC[C@@H]3NCCC[C@@H]3C2)s1	160385934	WHAKBBSYAAKLGW-PWSUYJOCSA-N	270.829	2.975	0	50	CFAA	
Cc1noc(C)c1CCCNC(=O)[C@H]1CC=CCC1	84808749	WWHSIMIRFXCHLX-ZDUSSCGKSA-N	262.353	2.697	0	50	CFAA	
Cn1cccc1[C@H]1CCCCN1C(=O)CC[C@@H]1CCOC1	177527998	GHDVJZRBNTXNDX-GDBMZVCRSA-N	290.407	2.895	0	50	CFAA	
CSc1ccccc1C(=O)NCC[C@H]1CCOC1	223121977	WAGSYSURQSMXAY-NSHDSACASA-N	265.378	2.565	0	50	CFAA	
CCOc1ccccc1NC(=O)N(CC)CCN(C)C	96027341	IKOMMGQVGUQSQW-UHFFFAOYSA-N	279.384	2.501	0	50	CFAA	
CN(CCC[C@H]1CCCO1)c1nnc(C(C)(C)C)o1	95361399	QWCLDRDDUUSKKN-NSHDSACASA-N	267.373	2.763	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@@H](CC(C)C)CN1CCCC1	295489721	OKEWECNVKVYNLK-AWEZNQCLSA-N	293.411	2.532	0	50	CFAA	
Cc1ccc2nc(CN3CCCN4CCC[C@H]4C3)[nH]c2c1	244633489	GDWKZHWQXWOUSP-AWEZNQCLSA-N	284.407	2.541	0	50	CFAA	
Cc1ccn(CCN(Cc2ccc3c(c2)OCO3)C2CC2)n1	252489530	JSSBIGXUXUQWAR-UHFFFAOYSA-N	299.374	2.585	0	50	CFAA	
Cc1cccc2nc(CN(C)C[C@H](C)N3CCCC3)[nH]c12	252502233	UNXQWQAKHQFWJX-AWEZNQCLSA-N	286.423	2.787	0	50	CFAA	
c1ccc([C@@H]2CCCN(CCn3cccn3)C2)cc1	299763364	ZTHLVHADICFCPS-MRXNPFEDSA-N	255.365	2.763	0	50	CFAA	
C[C@H](Cc1cccs1)n1cnc2ncccc2c1=O	584898832	HZENSGWRTBGMMG-SNVBAGLBSA-N	271.345	2.657	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)c2cccc(F)c2OC)C1	584885340	HZIHXODETOESLS-GFCCVEGCSA-N	295.354	2.723	0	50	CFAA	
CN(C)[C@@H]1CCC[C@H]1NC(=O)CCCCc1ccccc1	670453661	GBCCLYIPCDSRAJ-IAGOWNOFSA-N	288.435	2.998	0	50	CFAA	
CC(C)C[C@@H]1CN(Cc2ccc3cc[nH]c3n2)CCO1	670463539	LDNVFNFNBRSERR-OAHLLOKOSA-N	273.380	2.810	0	50	CFAA	
CC(C)(C)OC(=O)Nc1c(Cl)cnc2c1OCCO2	66054465	XDUSKFWLFOPENZ-UHFFFAOYSA-N	286.715	2.853	0	50	CFAA	in-vitro
Cc1[nH]nc(CN(CCO)Cc2ccc(F)cc2)c1Cl	952962385	BBRZSXUBFLYRFD-UHFFFAOYSA-N	297.761	2.505	0	50	CFAA	
C=CC(=O)N1CC[C@H](Cc2ccc(F)c(F)c2)C1	888098446	HNASFLKVKKRAAJ-LLVKDONJSA-N	251.276	2.542	0	50	CFAA	
C=CC(=O)N[C@@H]1CCc2cc(Br)ccc21	1335866925	MJWIYZGFDQTHDV-LLVKDONJSA-N	266.138	2.739	0	50	CFAA	
COc1ncccc1NC(=O)[C@H](F)[C@H](C)C(F)(F)F	1775999899	XSGGVHDNFXQJRJ-POYBYMJQSA-N	280.221	2.565	0	50	CFAA	
COc1cc(CN2CC[C@](O)(C3CC3)[C@@H](C)C2)ccc1F	1565513707	CBAGQXYCKPIGAN-YVEFUNNKSA-N	293.382	2.817	0	50	CFAA	
Clc1ccccc1CN1CCC(Cn2cncn2)CC1	186212730	SPBIHNBVUMZHRP-UHFFFAOYSA-N	290.798	2.844	0	50	CFAA	
Cc1cc(N2CCN(C)CC2)c2ccc(F)c(F)c2n1	276799642	GGFPLGQEEABJJL-UHFFFAOYSA-N	277.318	2.573	0	50	CFAA	
C[C@@H](CNCc1nc(-c2ccccc2)c[nH]1)Cn1ccnc1	170085174	IKDNMCUJKJNFTQ-AWEZNQCLSA-N	295.390	2.699	0	50	CFAA	
CN(C)c1noc(C2CCN(Cc3cccs3)CC2)n1	170606885	QAYUETXDNPVGDD-UHFFFAOYSA-N	292.408	2.577	0	50	CFAA	
CCOc1ccccc1C(=O)NC[C@H]1CCSC1	279222548	OAXYAMCWTHXBGN-LLVKDONJSA-N	265.378	2.568	0	50	CFAA	
CN(Cc1n[nH]c2ccccc12)C[C@H](O)Cc1ccccc1	646221054	GPUQBRYRFUDTSL-OAHLLOKOSA-N	295.386	2.598	0	50	CFAA	
CC[C@H](NC(=O)N1CCC[C@H](OC2CCC2)C1)C(F)F	656115770	CNAUKWYXYKWESE-RYUDHWBXSA-N	290.354	2.773	0	50	CFAA	
CC(C)(C)C(=O)COc1ccnc(Br)c1F	585118250	IEGSLBKOXUSRIS-UHFFFAOYSA-N	290.132	2.977	0	50	CFAA	
C[C@H](O)C[C@H](C)CN[C@H](c1ccccc1)C1(O)CCC1	1615548242	CFSIUBDFAITAIW-OFQRWUPVSA-N	277.408	2.639	0	50	CFAA	
CCCn1ccnc1CN(C)Cc1nc(C)cs1	215879576	RMLHHGDVRUGYHP-UHFFFAOYSA-N	264.398	2.690	0	50	CFAA	
CC(C)CC1(CNc2nnc(C(C)(C)N)o2)CCC1	1772709889	JIQIDIQIFOWCOA-UHFFFAOYSA-N	266.389	2.892	0	50	CFAA	
Cc1cc(-c2nccn2-c2ccc3ncn(C)c3c2)on1	1775981603	MIUVDIOPBJQIRY-UHFFFAOYSA-N	279.303	2.722	0	50	CFAA	
COc1ccc(NC(=O)c2onc(C)c2Cl)cc1OC	5006976	COJBEQDETYFANL-UHFFFAOYSA-N	296.710	2.906	0	50	CFAA	
Cc1cc(Br)ccc1NC[C@H]1CCCN1	12404754	GNVQSAGZPLQDNV-LLVKDONJSA-N	269.186	2.921	0	50	CFAA	in-vitro
CNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1	12853143	HVPUFKBNGHBSAD-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
COc1ccccc1NC(=O)CCNC(=O)OC(C)(C)C	19414914	AZGLWNUQXFBYLB-UHFFFAOYSA-N	294.351	2.549	0	50	CFAA	
CCC[C@H](NC(=O)c1ccc(=O)oc1)c1ccccc1	19742449	DXSOEZOGIQUWGZ-AWEZNQCLSA-N	271.316	2.911	0	50	CFAA	
CCOC(=O)c1cc(C)n2nc(-c3ccccc3)cc2n1	169376467	ROLJNQIDAXPPGJ-UHFFFAOYSA-N	281.315	2.881	0	50	CFAA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[N@@]2C)cc1	1857524783	BJQIWIMEODHOEW-SOLBZPMBSA-N	267.328	2.933	0	50	CFAA	
c1cn(C[C@@H]2CCCO2)c(-c2ccc3c[nH]nc3c2)n1	1875243443	HIVDYCODMHEBNS-ZDUSSCGKSA-N	268.320	2.605	0	50	CFAA	
CCn1nccc1CNC[C@H]1CCO[C@@H]1c1ccccc1	328645460	ZRJQGESXNOCTGY-NVXWUHKLSA-N	285.391	2.770	0	50	CFAA	
Cc1oc(-c2ccccc2)nc1CN1CCC[C@H]1C(=O)O	237655150	AIOZNWNFIANUPW-AWEZNQCLSA-N	286.331	2.699	0	50	CFAA	
Cc1cc(N2CC[C@@H](C(=O)O)C2)c2cccc(F)c2n1	263531992	WZKLVSWVYUTGEF-SNVBAGLBSA-N	274.295	2.593	0	50	CFAA	
Cc1ccn2c(N)c(-c3ccc4c(c3)OCO4)nc2c1	36222102	QWYATBSWCGUJSG-UHFFFAOYSA-N	267.288	2.621	0	50	CFAA	
Clc1cnc(N2CCC[C@@H](OCC3CC3)C2)nc1	390835598	RWPOGWKWUDLSLN-GFCCVEGCSA-N	267.760	2.525	0	50	CFAA	
ClC1(Cl)C[C@@H]1CN1CCC[C@@H](c2cc[nH]n2)C1	916740319	SCAZFEZEICKVIF-NXEZZACHSA-N	274.195	2.783	0	50	CFAA	
c1cc(CNc2cc(C3CC3)ncn2)c2ccnn2c1	1772808168	HOHLKHZWSSJDFK-UHFFFAOYSA-N	265.320	2.614	0	50	CFAA	
CCN(CCCN(C)C)C(=O)c1cc2ccccc2[nH]1	230420379	FBVSKOVHHUGDFC-UHFFFAOYSA-N	273.380	2.582	0	50	CFAA	
Cc1cc(C)n2c(SCc3c(C)noc3C)nnc2n1	117126	MHLGAQKLZGZAMX-UHFFFAOYSA-N	289.364	2.638	0	50	CFAA	
O=C(C[C@@H]1COc2ccccc2O1)NC1CCCCC1	608441	OAJAHRCCTZSKDS-CYBMUJFWSA-N	275.348	2.665	0	50	CFAA	
N[C@H]1CC[C@@H](CCNC(=O)NC2CCCCCCC2)C1	2325752564	ZAIFVEJOHSZMEI-KBPBESRZSA-N	281.444	2.916	0	50	CFAA	
O=C1C[C@H](CO)CN1c1ccc(-c2ccccc2F)cc1	2325861590	UQQZIHMBHGMBIV-LBPRGKRZSA-N	285.318	2.838	0	50	CFAA	
C=CC(=O)N[C@@H](CC1CCOCC1)c1ccccc1	2325884438	OSDKMWLTWULSDM-HNNXBMFYSA-N	259.349	2.847	0	50	CFAA	
COc1ccc(OC)c(NC(=O)Oc2ccccn2)c1	395374	NZZOZUAYZBHRNI-UHFFFAOYSA-N	274.276	2.710	0	50	CFAA	
COc1nc(C)ccc1-c1noc(-c2ccncc2)n1	498642	YQJCMQGYIFXMBX-UHFFFAOYSA-N	268.276	2.511	0	50	CFAA	
O=C(Nc1cccc(OC(F)F)c1)C(F)(F)F	620850	KBDJEICCGHXHQX-UHFFFAOYSA-N	255.142	2.789	0	50	CFAA	
CC(C)(C)[C@@H]1CCc2nnc(CC3CCNCC3)n2CC1	2356134815	DBQNWGRCCQTDCP-CQSZACIVSA-N	290.455	2.819	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](Nc2ncnc3cc(F)ccc23)CC1	2356135122	QHYCWKOHILFKPF-HOMQSWHASA-N	289.310	2.824	0	50	CFAA	
COC(=O)CC12CC3CC(C1)CC(CC(=O)OC)(C3)C2	3897342	SGBCQIADOMIJEZ-UHFFFAOYSA-N	280.364	2.699	0	50	CFAA	
Cc1occc1C(=O)NCc1nc(-c2ccccc2)no1	4513044	PVTPBUQEGGTORJ-UHFFFAOYSA-N	283.287	2.568	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CNC1CCCCC1	4867642	DGCMPPHCVDJNTH-HNNXBMFYSA-N	263.381	2.657	0	50	CFAA	
CCCc1nnc2sc(COc3ccccc3)nn12	6670202	YGTJZABEYHUVHX-UHFFFAOYSA-N	274.349	2.717	0	50	CFAA	
O=C(O)c1ccc2c(c1C(=O)O)[C@@H]1C=C[C@H]3C=C[C@H]2[C@H]31	101138916	GJAIABJXCAUQMR-HVSQXUEJSA-N	268.268	2.636	0	50	CFAA	
O=C(O)CCc1c[nH]c2c(Cl)ccc(C(=O)O)c12	59784432	QAFWGWXAQPNFOG-UHFFFAOYSA-N	267.668	2.537	0	50	CFAA	
C[C@@H](NC(=O)COc1ccccc1O)[C@@H]1C[C@H]2CC[C@H]1C2	100900069	ZVORTOJUBJNYTN-RFGFWPKPSA-N	289.375	2.712	0	50	CFAA	
O=C(NCc1ccncc1)c1c[nH]nc1C1CCCCC1	69367618	LPBKAUNMVKHLBP-UHFFFAOYSA-N	284.363	2.782	0	50	CFAA	
CCOC(=O)c1cc(Br)c(OC)cc1OC	39951722	WETAVQWGCDQCQJ-UHFFFAOYSA-N	289.125	2.643	0	50	CFAA	
CO[C@H](Cc1ccccc1)c1nc(-c2ncncc2C)no1	351076085	BVATXYWBUZLZIK-CYBMUJFWSA-N	296.330	2.765	0	50	CFAA	
CC(C)N(Cc1nccn1C)C(=O)/C=C/c1ccccc1	67878282	PFBLCAFHKQUABC-MDZDMXLPSA-N	283.375	2.871	0	50	CFAA	
O=c1[nH]nc(Cc2ccccc2)n1CCc1ccccc1F	65455243	AUADXBGYGDPOIX-UHFFFAOYSA-N	297.333	2.544	0	50	CFAA	
Cc1cc([C@@H]2CC(=O)NCc3nc4ccccn4c32)oc1C	65396041	MONHDSPJHXKIPH-LBPRGKRZSA-N	295.342	2.696	0	50	CFAA	
CO[C@H]1CCC[C@@H]1NC(=O)c1sccc1OC(F)F	252494126	NLUSTQPVSVTUSC-YUMQZZPRSA-N	291.319	2.647	0	50	CFAA	
CCc1ccc(C(=O)N2CCC(c3ccn[nH]3)CC2)cc1	125850545	NWPQNRDZFFYYFC-UHFFFAOYSA-N	283.375	2.992	0	50	CFAA	
Cc1ncccc1CC(=O)N(C)Cc1cnc(C(C)C)nc1	355818310	HVRRRYPGVPFTLA-UHFFFAOYSA-N	298.390	2.505	0	50	CFAA	
CCn1ncc([C@H](O)C(Cl)(Cl)Cl)c1C	74934398	JBFACOWCLFHDTF-ZETCQYMHSA-N	257.548	2.615	0	50	CFAA	
CCCC(=O)c1c[nH]c(C(=O)NCc2ccco2)c1	5524566	KLHQMDIXJAJXCI-UHFFFAOYSA-N	260.293	2.521	0	50	CFAA	
CC(C)n1cncc1CN(C)Cc1noc(C2CCC2)n1	216034096	NEWALVGFGUYGJL-UHFFFAOYSA-N	289.383	2.747	0	50	CFAA	
O=C(/C=C/c1cc2ccccc2o1)N1CC[C@@](O)(C2CC2)C1	365934901	UWAQLKIDDOFCSW-DVBCCOPCSA-N	297.354	2.819	0	50	CFAA	
COC(=O)[C@H]1CCC2=C(C1)CN(C(=O)OC(C)(C)C)C2	39045088	BJSZXFACHLOTAC-JTQLQIEISA-N	281.352	2.507	0	50	CFAA	
COc1cc(C(=O)[C@@H]2CCCCC2=O)cc(OC)c1OC	34412047	ISWILNMNCRJUMX-LLVKDONJSA-N	292.331	2.654	0	50	CFAA	
CSC[C@H](C)N[C@H](C)c1ccc2c(c1)OCO2	131586104	XTZZDGAGSLXOLZ-VHSXEESVSA-N	253.367	2.817	0	50	CFAA	
C[C@H]1C[C@@H](N)CCN1C(=O)/C=C/c1cc2ccccc2o1	237513692	CMFHPHBJOJPAGZ-UTTOWCGFSA-N	284.359	2.784	0	50	CFAA	
CC(C)(C)c1ncc(C(=O)N2CCCC[C@@H]2C(=O)O)s1	158494916	MBOMRUOUGDGQDW-SECBINFHSA-N	296.392	2.520	0	50	CFAA	
c1cn2c(n1)C[C@@H](NCc1cnc(C3CCC3)s1)CC2	494409568	ZHAQAEDQAQWXPC-LBPRGKRZSA-N	288.420	2.712	0	50	CFAA	
Cc1cccc(OC2CCN(C[C@H]3CCOC3)CC2)c1	72409289	XHETVBSCKBZMDN-OAHLLOKOSA-N	275.392	2.875	0	50	CFAA	
CN(CCn1cccn1)Cc1ccc2c(ccn2C)c1	216509958	ZLTPLQMFSKTLQT-UHFFFAOYSA-N	268.364	2.507	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1Cl	77438711	ATKJQJQNSOMSQE-CMPLNLGQSA-N	296.773	2.564	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Cc1ccsc1	238854628	OPAYGRQOPZORSP-XQQFMLRXSA-N	293.388	2.535	0	50	CFAA	in-vitro
Cc1cc(NCc2ccc3c(c2)OCO3)n2nc(C)cc2n1	72453865	XEWOPWUGVQGXML-UHFFFAOYSA-N	296.330	2.687	0	50	CFAA	
C[C@@H]1N(C(=O)c2ccccc2OC2CC2)CCOC1(C)C	342593080	VVCINSBXVWMLEC-LBPRGKRZSA-N	289.375	2.867	0	50	CFAA	
CC[C@](C)(NC(=O)C(F)(F)C(F)F)c1nccs1	176832281	QOMVXWQLUUUVOG-VIFPVBQESA-N	284.278	2.785	0	50	CFAA	
CCc1nnc(CNC(=O)c2ccc3ccccc3n2)s1	220243435	OJNCKEQPVNAONX-UHFFFAOYSA-N	298.371	2.579	0	50	CFAA	
Cc1c(C(=O)NCC[C@@H]2CCOC2)n[nH]c1-c1ccccc1	426596413	AEPSPDCMNLMLKJ-CYBMUJFWSA-N	299.374	2.542	0	50	CFAA	
O[C@@H]1CCCOC12CCN(c1nccc3ccccc13)CC2	95365711	RZDSEFYPZSOLMV-MRXNPFEDSA-N	298.386	2.745	0	50	CFAA	
Nc1cncc(-c2ccc(CN3CCCCC3)cn2)c1	97713475	AATKQMJDOMAHOM-UHFFFAOYSA-N	268.364	2.712	0	50	CFAA	
FC(F)(F)c1cccnc1N1CCO[C@@H](C2CC2)C1	335163738	HAHSHLGOEOFBEH-LLVKDONJSA-N	272.270	2.716	0	50	CFAA	
CN(CC[C@H](O)c1ccccc1)Cc1cncn1C1CC1	244724121	MNYOIISHCBVMAI-KRWDZBQOSA-N	285.391	2.774	0	50	CFAA	
C[C@H]1CCCCN1C1CN(CCCc2cccnc2)C1	243885598	AATLNKPWDJNZCC-HNNXBMFYSA-N	273.424	2.573	0	50	CFAA	
Cc1cncn1CC(=O)NC[C@H](Cc1ccccc1)C(C)C	626626407	JKIRWWNNGRGUQA-KRWDZBQOSA-N	299.418	2.823	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc(C)c(Cl)c2)CC1=O	299795233	LRXKQHJZDVJDFP-ZDUSSCGKSA-N	281.783	2.686	0	50	CFAA	
Cc1ccc(CN2C(=O)N[C@](C)(CC(C)C)C2=O)c(C)n1	185248801	OJCFMQGXGDJNCX-MRXNPFEDSA-N	289.379	2.555	0	50	CFAA	
CCCn1nc(Cc2cccnc2)nc1CCSC	823033165	XYJKUHYCTGQCHG-UHFFFAOYSA-N	276.409	2.579	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)NC(C)(C)C(=O)O	823054262	FGPVXMFAYRSGKL-DHZHZOJOSA-N	290.363	2.595	0	50	CFAA	
O=C(NCc1cc(C2CC2)n[nH]1)c1ccc2c(c1)CCC2	584891701	SBXPUJBFXAHHJB-UHFFFAOYSA-N	281.359	2.706	0	50	CFAA	
Cc1ncsc1-c1noc(C(F)F)c1C(=O)O	675057398	GAZNYEKCFYXQSO-UHFFFAOYSA-N	260.221	2.742	0	50	CFAA	
Cc1n[nH]cc1CN(C)Cc1ccnc2ccccc12	670471163	POYMFPJBIPUBFT-UHFFFAOYSA-N	266.348	2.898	0	50	CFAA	
OCC1(Cc2cn(-c3ccccc3Cl)nn2)CCC1	1875267084	UVMDLEXTHDANSS-UHFFFAOYSA-N	277.755	2.626	0	50	CFAA	
Cc1cn2cc(-c3cc(C)c(=O)n(C)c3)cc2c(C)n1	1875302501	SRSPVVNKNZDIKS-UHFFFAOYSA-N	267.332	2.625	0	50	CFAA	
CC(C)c1cccc(C(=O)N[C@@H](CO)Cc2ccoc2)c1	1875312224	IYAMKMIBIBWOSL-MRXNPFEDSA-N	287.359	2.736	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)Nc1ccc2scnc2c1	952978601	RSHPWSQOGBXOFL-UHFFFAOYSA-N	292.751	2.936	0	50	CFAA	
CN[C@@H](C)c1cn(-c2cccc(Br)c2C)nn1	393853127	OTKARQANTLVNCE-VIFPVBQESA-N	295.184	2.619	0	50	CFAA	
CCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc(C)cc1	275498106	JJVFERAELNPLQT-HOTGVXAUSA-N	285.391	2.831	0	50	CFAA	
CC[C@@H](NC(=O)N1CCO[C@@](C)(CC)C1)c1ccncc1	170604315	AOCSAQNPFHFSMB-ZBFHGGJFSA-N	291.395	2.743	0	50	CFAA	
O=C(O)c1ccc(N2CC[C@@H](Cc3ccccc3)C2)nc1	647450159	CKUJCXJRKQCCII-AWEZNQCLSA-N	282.343	2.849	0	50	CFAA	
CC[C@@H](c1ccc(F)cc1)S(=O)(=O)Cc1ccnn1C	194427692	GOIDWBDANFLWHX-AWEZNQCLSA-N	296.367	2.625	0	50	CFAA	
COCCOc1ccc(NC(=O)c2ccn(C)c2C)cc1	195106547	QHGZFIKYDSHNTC-UHFFFAOYSA-N	288.347	2.611	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@H]1NCCc1cccc(C(N)=O)c1	657913711	LZIITLWSQAFIHA-OWCLPIDISA-N	286.419	2.742	0	50	CFAA	
CCOC1CCC(N[C@H](CO)Cc2ccccc2C)CC1	657984897	LWJQOSJZWYOTJJ-ADKAHSJRSA-N	291.435	2.836	0	50	CFAA	
O=C(NCCOCc1ccccc1)c1cccs1	72117434	SQDOOZHUZNJLIN-UHFFFAOYSA-N	261.346	2.695	0	50	CFAA	
Cc1ccc(CC(C)(C)N=c2[nH]ccnc2F)cc1	585123317	NMKOKOREKAEXRT-UHFFFAOYSA-N	259.328	2.779	0	50	CFAA	
CCc1noc(NC(=O)c2ccc(CN(C)C)cc2)c1C	1529144326	XWYQINSINWOHJM-UHFFFAOYSA-N	287.363	2.859	0	50	CFAA	
Cc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1	302640	PIURXFZUJSEQFW-HWKANZROSA-N	288.328	2.832	0	50	CFAA	
Clc1ccnc(NC2CCN(c3cccnn3)CC2)c1	1615572491	UYQQQHRPIOADQY-UHFFFAOYSA-N	289.770	2.606	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1C	1616041427	RHYRGGHFPVARSN-UHFFFAOYSA-N	292.360	2.970	0	50	CFAA	
CCc1cc(-c2nccn2-c2ccc3ncn(C)c3c2)on1	1775983726	SDLNKRVBXJMIQN-UHFFFAOYSA-N	293.330	2.976	0	50	CFAA	
CC(=O)Nc1ccc(OC(=O)COc2cccc(C)c2)cc1	5796169	GJLZSUSXNFTTEU-UHFFFAOYSA-N	299.326	2.938	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1C	15014132	AECUEAOXIHXISY-CHWSQXEVSA-N	255.317	2.759	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@@H](O)COC2CCCCC2)C1	16579146	KDIJQKVDTOMHMR-RBSFLKMASA-N	269.429	2.675	0	50	CFAA	
CN1CCC(NC(=O)c2cccc3ccccc23)CC1	16580330	XLQNBOOXYQTRSD-UHFFFAOYSA-N	268.360	2.664	0	50	CFAA	
COCc1nnc(S)n1-c1cccc2ccccc12	18094252	LNGRSBPUJRCXGL-UHFFFAOYSA-N	271.345	2.856	0	50	CFAA	
CC(C)c1noc(CCCn2cnc3ccccc3c2=O)n1	19812266	QSYJMDJSPVBFHD-UHFFFAOYSA-N	298.346	2.536	0	50	CFAA	
Cc1ccc2c(C(=O)N(C)[C@H](C)c3cccnc3)cnn2c1	1857705443	IBJQVCIFPZLWAF-CYBMUJFWSA-N	294.358	2.871	0	50	CFAA	
CN1CCC[C@@H](N(C)C(=O)c2ccc3ccccc3c2O)C1	123392708	BUOIXNHTVJDKIA-CQSZACIVSA-N	298.386	2.712	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(CCn2cc(N)cn2)CC1	16696922	SHZGLPIAOJMENJ-UHFFFAOYSA-N	294.399	2.503	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CC(=O)OC[C@H]1c1ccccc1	36469168	CZACTLXFENUALF-LBPRGKRZSA-N	277.320	2.522	0	50	CFAA	in-vitro
O=C(N[C@H]1C=CCCC1)c1ccncc1Br	127890246	YJMJXYRQBGAYKQ-VIFPVBQESA-N	281.153	2.683	0	50	CFAA	
Clc1ncc(CN(C[C@@H]2CCCN2)C2CC2)s1	328608287	YNTRDULHIPRPBN-VIFPVBQESA-N	271.817	2.513	0	50	CFAA	
COc1ccc2[nH]c(-c3ncc4c(ncn4C)n3)cc2c1	2100477187	NJXIDXPBZNIATB-UHFFFAOYSA-N	279.303	2.520	0	50	CFAA	
c1ccc2cc(CCNC3=NCCCCN3)ccc2c1	849215557	QEDBUQNWCQZEOK-UHFFFAOYSA-N	267.376	2.711	0	50	CFAA	
COc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl	178814	OXCYKAHSAZUSBK-UHFFFAOYSA-N	274.711	2.665	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1	289939	HGDULNAFEDOKEW-UHFFFAOYSA-N	271.272	2.676	0	50	CFAA	
NCCc1ccc(-c2ccc(CN3CCCC3)cn2)cc1	2356148209	LWBFNZGVASRGEU-UHFFFAOYSA-N	281.403	2.846	0	50	CFAA	
COc1cccc(CNCCc2ccc3c(c2)OCO3)c1	2750291	WOUOCCUMRCCFOJ-UHFFFAOYSA-N	285.343	2.756	0	50	CFAA	biogenic
CN(C)C[C@H](O)COC(c1ccccc1)c1ccccc1	3205103	KUKQZFGQLWNHAT-KRWDZBQOSA-N	285.387	2.715	0	50	CFAA	
O=C(NC1CCCCCC1)C(=S)NCc1ccccc1	4825355	LEJSXENWXKNEKG-UHFFFAOYSA-N	290.432	2.943	0	50	CFAA	
CCOc1cc(C(N)=O)ccc1OCc1ccc(F)cc1	6703263	VVNGSSORWCBMTK-UHFFFAOYSA-N	289.306	2.902	0	50	CFAA	
CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(C)on1	10215595	OFPPIRFLCPOBEU-GFCCVEGCSA-N	278.283	2.918	0	50	CFAA	
CC1CCN(CCCNC(=O)CCc2ccccc2)CC1	10540321	DHAWGYSDLNVXPF-UHFFFAOYSA-N	288.435	2.857	0	50	CFAA	
CC[C@H](CO)N(Cc1ccsc1)Cc1ccccn1	55182735	LQDQRWHDWHUQSY-OAHLLOKOSA-N	276.405	2.916	0	50	CFAA	
O=c1[nH]nc(-c2ccc(O)cc2)n1-c1cccc(Cl)c1	65387317	QRXWMNVBVHVSEJ-UHFFFAOYSA-N	287.706	2.587	0	50	CFAA	
Cn1ncc2[nH]c(-c3ccccc3OC(F)(F)F)nc21	20363242	ZYIKYYKISGIMHN-UHFFFAOYSA-N	282.225	2.862	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1cn2ccccc2n1	65461728	ZFSYOKSNQDZKPY-LBPRGKRZSA-N	261.369	2.628	0	50	CFAA	
C[C@@H]1CN([C@H](C)Cc2ccccc2F)C[C@@H](C)O1	23279940	RWXSTOGCNVPKTD-JHJVBQTASA-N	251.345	2.866	0	50	CFAA	
Oc1nc(Cl)nc2ccc(Br)cc12	26899526	WZVAPPYRAGWFKW-UHFFFAOYSA-N	259.490	2.751	0	50	CFAA	
FC(F)Oc1ccc2[nH]c(Br)nc2c1	307560503	QMYPSQHIUOBBIK-UHFFFAOYSA-N	263.041	2.927	0	50	CFAA	
Cc1ccc([C@H](NC[C@]2(O)CCOC2)c2ccccc2)cc1	252527746	DGDNJHLXHJNCQS-RTBURBONSA-N	297.398	2.825	0	50	CFAA	
c1nc(C2CC2)sc1CN(C[C@H]1CCCN1)C1CC1	328633160	LUJRXXIPVGVCKY-GFCCVEGCSA-N	277.437	2.737	0	50	CFAA	
Nc1nc(Sc2ccc(F)cc2)cc(N2CCCC2)n1	1398321	TUAKAYVXBJTOPV-UHFFFAOYSA-N	290.367	2.949	0	50	CFAA	
CCn1nc(C)c(/C=C2/SC(=S)N=C2O)c1C	2797495	DNWBUPFGCFVLBM-WEVVVXLNSA-N	267.379	2.849	0	50	CFAA	
OCC1CCN(c2cccc(Br)c2)CC1	212002087	YYQYGHRBQMYULO-UHFFFAOYSA-N	270.170	2.658	0	50	CFAA	
Fc1ccc(/C=C/CN2CCC[C@@H](c3ncn[nH]3)C2)cc1	215172870	UPZOSYYMJVRYIQ-XYHHVPKHSA-N	286.354	2.837	0	50	CFAA	
O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1	39202950	BCYWXPITXHFIQM-UHFFFAOYSA-N	286.283	2.591	0	50	CFAA	
NC[C@@H](C(=O)N1CC[C@@H](c2ccccc2)C1)c1ccccc1	238017313	XVILOTCXHSFCHG-QZTJIDSGSA-N	294.398	2.745	0	50	CFAA	
CCN(Cc1cscn1)[C@@H]1CCOC(C)(C)C1	215474265	YHDYUMAKGZQFFI-GFCCVEGCSA-N	254.399	2.923	0	50	CFAA	
CC[C@@H](NC(=O)c1nc(C(C)C)cs1)c1ccnn1C	219199973	BALUIWLFNNUAHN-SNVBAGLBSA-N	292.408	2.881	0	50	CFAA	
Cc1ccccc1N1CCCN(C(=O)c2ccncc2)CC1	77436984	UMOMLURNEJNEDA-UHFFFAOYSA-N	295.386	2.743	0	50	CFAA	
CCN1CCCC[C@@H]1CNC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	241587976	OYRYNFXCKLFHQG-KLHDSHLOSA-N	295.471	2.985	0	50	CFAA	
CC(C)Nc1ccnc(-c2ccnc3c2ccn3C)n1	77287714	HQONRCZBQIURGD-UHFFFAOYSA-N	267.336	2.851	0	50	CFAA	
COc1cc(C(=O)N2CC[C@H](n3cc(C)cn3)C2)ccc1C	290764218	QSTQRZZZVHVRCR-HNNXBMFYSA-N	299.374	2.596	0	50	CFAA	
COC[C@H]1CCC[C@H]1NC(=O)CCC(=O)c1ccccc1	223398765	ZPWJIBCCOWBIKR-HUUCEWRRSA-N	289.375	2.581	0	50	CFAA	
C[C@H](CCC(=O)NCc1ccccc1F)N1CCCC1	426477811	ZXLBRFVSVSGMIJ-CYBMUJFWSA-N	278.371	2.706	0	50	CFAA	
CNc1cc(C)nc(C[C@@H]2COc3ccccc3C2)n1	91563340	FZOVBIXKAPPATN-GFCCVEGCSA-N	269.348	2.621	0	50	CFAA	
COc1c(C)cc(-c2cnn(C)c2C(C)=O)cc1C	426358267	IECJBCOUCLYKCW-UHFFFAOYSA-N	258.321	2.915	0	50	CFAA	
COc1ccc2c(c1)CCN(Cc1nnc(C3CC3)o1)CC2	95390389	DOZLSNCGUBMLBQ-UHFFFAOYSA-N	299.374	2.556	0	50	CFAA	
Cc1nnc(SCCNc2nnc(C3CCC3)o2)s1	95382583	QWBSFCRXVRAWRB-UHFFFAOYSA-N	297.409	2.701	0	50	CFAA	
C[C@H]1CN(C(=O)c2cccc3c2CCCC3)CCCO1	294644840	QURLWNNGWOJNOX-ZDUSSCGKSA-N	273.376	2.816	0	50	CFAA	
CCN(Cc1cccc(C(=O)O)c1)[C@@H]1CCCC[C@H]1O	244852768	UYLQHRWESDSAHR-HUUCEWRRSA-N	277.364	2.510	0	50	CFAA	
O=C(N1CC[C@H](O)C1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2	245339072	QHGSYIYMFTYSCV-LSTDLKDCSA-N	299.414	2.629	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@@H]3CN4CCCC[C@@H]4[C@H]3C2)cc1	245339291	RTRGTKAPYXMOEE-BHYGNILZSA-N	299.418	2.943	0	50	CFAA	
O[C@H]1C[C@@H]([C@@H](NC2CCOCC2)c2ccc(F)cc2F)C1	244794849	QVBZMLBUTUNNCP-AKWBHNSASA-N	297.345	2.545	0	50	CFAA	
Cc1nccn1CCN1CCC[C@H]1COc1ccccc1	296118969	FKUQATRUUOEREH-INIZCTEOSA-N	285.391	2.735	0	50	CFAA	
O=C(O)C(=O)c1cc(C(F)(F)F)ccc1Cl	258329353	CHGXGFWAMVJHSO-UHFFFAOYSA-N	252.575	2.626	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)NCc2c[nH]nc2C)c(C)s1	298697687	YWPDYBVZZCULLQ-JTQLQIEISA-N	292.408	2.957	0	50	CFAA	
O=C1CC[C@H](NC2(Cc3ccc(Cl)cc3)CC2)CCN1	534633073	CVZOLTXVDORWOS-AWEZNQCLSA-N	292.810	2.673	0	50	CFAA	
C[C@@H](c1cccc(-c2cn(C)nc2C(=O)O)c1)N1CCCC1	534663378	GSVIHLSLBVUFRV-LBPRGKRZSA-N	299.374	2.942	0	50	CFAA	
COc1cc(NC(=S)NCC(C)C)cc(OC)c1	306485	XUQWOLQKMLRTKW-UHFFFAOYSA-N	268.382	2.646	0	50	CFAA	
CC(C)C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cccc1	575443452	INLNSPSURYIZEA-HNNXBMFYSA-N	299.374	2.813	0	50	CFAA	
c1ccc(C[N@@]2C[C@H]2COc2ccc3ncncc3c2)cc1	1875379676	UCSWCPBOVZHLTB-KKSFZXQISA-N	291.354	2.893	0	50	CFAA	
CC(C)C1=NO[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)C1	1875300425	CBOSXRQXQSAHSU-YGRLFVJLSA-N	278.327	2.804	0	50	CFAA	
C=CC(=O)N(C)Cc1cnn(-c2cccc(Cl)c2)c1	1875366757	OIJUESYBSALSCN-UHFFFAOYSA-N	275.739	2.670	0	50	CFAA	
Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CCC[C@H](C2)C1	952970211	RWTKRMOOUDMOCH-GASCZTMLSA-N	289.423	2.618	0	50	CFAA	
O=C(NC1CCCC1)c1ccnc(NC2CCC2)c1	899928641	LOPWZWJOXQBPEE-UHFFFAOYSA-N	259.353	2.718	0	50	CFAA	
O=C(O)[C@@H](c1ccccc1)N1CC[C@@H](c2cccnc2)C1	583446254	VQPKCCRKZXCAMC-HZPDHXFCSA-N	282.343	2.697	0	50	CFAA	
FC(F)(F)C1CN(c2nc(C3CC3)nc3[nH]ccc23)C1	585138754	SMUWUQPHKSDXJE-UHFFFAOYSA-N	282.269	2.834	0	50	CFAA	
CCc1ccc(CNc2nnc([C@@H]3CCCO3)o2)o1	170592360	UTQVCEARJFEXKK-NSHDSACASA-N	263.297	2.689	0	50	CFAA	
Cc1cccc2nc(N3CCc4c[nH]nc4C3)sc12	684577549	DKLJUPMRHWXTHP-UHFFFAOYSA-N	270.361	2.891	0	50	CFAA	
O=C(Cc1ccc(F)cc1)Nc1n[nH]c2cc(O)ccc12	647797432	NDJCRBIZQVIVEM-UHFFFAOYSA-N	285.278	2.589	0	50	CFAA	
COc1cnc(-c2ccc(-c3cn[nH]c3)cc2)nc1	1875246286	FDRSLISXXOQRNP-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
Cc1ncc(Cl)c(N(C)Cc2n[nH]c3c2CCCC3)n1	1704316444	PPEXPOCGIMPNCQ-UHFFFAOYSA-N	291.786	2.677	0	50	CFAA	
CCc1cc(C(=O)Nc2cnn(CC)c2)oc1CC	134932970	UHVDLVNBHSRZKJ-UHFFFAOYSA-N	261.325	2.873	0	50	CFAA	
COC(=O)c1cc2c(Br)cncc2s1	30677849	REZMNBYKKVGMCD-UHFFFAOYSA-N	272.123	2.845	0	50	CFAA	in-vitro
O=C1NCCc2ccc(-n3ccnc3-c3ccccc3)cc21	1772816950	ZDTZWZKAUIQSLU-UHFFFAOYSA-N	289.338	2.825	0	50	CFAA	
O=C(C1CCC1)N1CC[C@@]2(CCCN(CC3CC3)C2)C1	11933089	PNYXRRZXRMIPBH-QGZVFWFLSA-N	276.424	2.511	0	50	CFAA	
CCCCCCSc1nc(O)cc(=O)n1CC	16513337	AIJQIVSNEKGEAI-UHFFFAOYSA-N	256.371	2.641	0	50	CFAA	
Cc1ccc(CS(=O)(=O)Nc2ccccc2)cc1	16578327	OJTGVERXIYLKDC-UHFFFAOYSA-N	261.346	2.937	0	50	CFAA	
CC(C)Cc1ccc(-c2nccn2Cc2nc(O)n[nH]2)cc1	1857710860	UJJHJQYMXCSOLE-UHFFFAOYSA-N	297.362	2.621	0	50	CFAA	
CC(C)c1ccc2ncnc(NC3CC(CO)C3)c2c1	664648242	CWZPJRODUAGLMY-UHFFFAOYSA-N	271.364	2.936	0	50	CFAA	
Cc1c(O)ccc(C(=O)COc2ccc(F)cc2)c1O	241894	RLOLRZXFHVACHY-UHFFFAOYSA-N	276.263	2.807	0	50	CFAA	
CC1(C)CC(C(=O)Nc2cn(-c3ccccc3)nn2)C1	1646662426	RKNVWRUBUSKGAA-UHFFFAOYSA-N	270.336	2.642	0	50	CFAA	
Cc1cc(C)c(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)o1	237897887	YAFSPEJDDGNJRC-AGIUHOORSA-N	291.347	2.754	0	50	CFAA	
CC(C)(C(N)=O)c1ccc(NC[C@@H]2CCC=CO2)cc1	252506061	VXOXCBQSBHCKNH-AWEZNQCLSA-N	274.364	2.554	0	50	CFAA	
C[C@H]1CCN(C(=O)N(C)C2CCCC2)C[C@@H]1n1ccnc1	253398359	SRNGSZUCTVLGTH-ZFWWWQNUSA-N	290.411	2.760	0	50	CFAA	
Cc1cccc(-c2n[nH]cc2CN2CC([C@@H]3CCOC3)C2)c1	368444559	ZQIQVDBFTXSBAM-OAHLLOKOSA-N	297.402	2.853	0	50	CFAA	
CCCc1ccc(C(=O)N2CC[C@@H](N)C[C@H]2C)cc1	236912739	PVTUXYMOFXMUMZ-IUODEOHRSA-N	260.381	2.591	0	50	CFAA	
C[C@@]1(C(=O)O)CCCC[C@H]1NCc1cc(Cl)cnc1O	2325796453	RKIGEGORYKTCHW-BXUZGUMPSA-N	298.770	2.564	0	50	CFAA	
C[C@H]1CC[C@@H]2CN=C(NCC3(C4CC4)CCC3)N2C1	2325863419	JDPSEXPLTBMCBG-GXTWGEPZSA-N	261.413	2.626	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)c2ccc3c(c2)OCO3)C1	30193	BKDDHYPPDCMCCD-QWRGUYRKSA-N	261.321	2.533	0	50	CFAA	
CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	48073	UJRJGOBHYOBMPE-UHFFFAOYSA-N	275.329	2.690	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2ccccc2)c(OC)c1	102657	HNHXWPQVOKUAMD-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
Cc1ccccc1Cn1nnc(-c2ccc(F)cc2)n1	170609	ILNIQQWSOUILEJ-UHFFFAOYSA-N	268.295	2.836	0	50	CFAA	
Fc1ccc(CN2CCN(c3ccccn3)CC2)cc1F	207538	DSIXGGQJKCOGSF-UHFFFAOYSA-N	289.329	2.682	0	50	CFAA	
O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1	236462	DXMXVBCFPHMKGZ-UHFFFAOYSA-N	271.272	2.726	0	50	CFAA	
C[C@H]1CCC[C@@H](N2CCN(C(=O)c3ccco3)CC2)C1	239047	VIVZJZMYIFYJPB-UONOGXRCSA-N	276.380	2.616	0	50	CFAA	
CC1CCN(C[C@@H](O)COCc2ccc(Cl)cc2)CC1	240346	SPPDMQRTUGLVJJ-MRXNPFEDSA-N	297.826	2.949	0	50	CFAA	
O=C(NCCc1ccccc1)C(Cl)(Cl)Cl	457904	YTPWDJRIRTUZAA-UHFFFAOYSA-N	266.555	2.716	0	50	CFAA	
O=C(CCCOc1ccccc1)Nc1nccs1	1779470	AXQGHFPFWGIQQC-UHFFFAOYSA-N	262.334	2.941	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCc2ccc(CCCN)nc21	2527467	OFEIZXQEHYYUPC-UHFFFAOYSA-N	291.395	2.661	0	50	CFAA	
CC(=O)N[C@H](C)c1nc2ccccc2n1CC(C)C	2721357	XQFMINMGIUNSJF-LLVKDONJSA-N	259.353	2.889	0	50	CFAA	
CC(=O)c1ccccc1OCc1ccc2c(n1)NCC2	2356154270	PHCVRCAGZICDSC-UHFFFAOYSA-N	268.316	2.831	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@H](C)[C@@H]1CCCO1	6700340	MLBUQDAZZYVCRJ-RISCZKNCSA-N	297.782	2.711	0	50	CFAA	
Cc1ccc(-n2nnnc2Cc2ccccc2)cc1	6701600	DFILCLYCVXVSDO-UHFFFAOYSA-N	250.305	2.562	0	50	CFAA	
C[C@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1nnc2ccccn12	225431924	URVDEWHSCCYIQQ-XDQVBPFNSA-N	298.390	2.733	0	50	CFAA	
O=C(O)c1ccc2nc(-c3cccc4nsnc34)[nH]c2c1	55132353	PLSZIRYQYTVTNT-UHFFFAOYSA-N	296.311	2.933	0	50	CFAA	
CC(C)Oc1cccc(CN2CCOCC(F)(F)C2)c1	344127368	RXMZINLERHIOIS-UHFFFAOYSA-N	285.334	2.941	0	50	CFAA	
CC(C)N1C[C@H](c2nc(-c3ccccc3F)c[nH]2)CC1=O	23540741	NELWLWNACCNWQJ-LLVKDONJSA-N	287.338	2.940	0	50	CFAA	
O=C1c2cc(Br)ccc2CC12CCOCC2	66054851	YAYQYDYHADUGLU-UHFFFAOYSA-N	281.149	2.985	0	50	CFAA	
COc1cccc([C@@H](C)N(C)Cc2ccc(CO)o2)c1	65387971	TWKXUSPBLHFVDD-GFCCVEGCSA-N	275.348	2.974	0	50	CFAA	
O=C(O)[C@H](NC(=S)NC1CCCCC1)c1ccccc1	22239187	TWCHDHPKFRLLQX-CYBMUJFWSA-N	292.404	2.609	0	50	CFAA	
O=C1Nc2ccccc2[C@]12CCN[C@H]2c1ccccc1	62001326	GSGZVMALTPALHZ-RDJZCZTQSA-N	264.328	2.611	0	50	CFAA	biogenic
COc1ccc(Cl)cc1-c1cc(C(N)=O)ccn1	20539239	YKTWGSSTLAXRHG-UHFFFAOYSA-N	262.696	2.510	0	50	CFAA	
COc1cccc(CCC(=O)Nc2cnc3n2CCCC3)c1	67948059	SJRGGUJFCNOLLF-UHFFFAOYSA-N	299.374	2.799	0	50	CFAA	
CCn1cc(CN2CCO[C@@H](CCc3ccccc3)C2)cn1	20996934	PHZWOJDZZGLVDS-SFHVURJKSA-N	299.418	2.737	0	50	CFAA	
Cc1cc(N[C@H]2CCN(C)C2=O)nc2cc(Cl)ccc12	65432752	UADDJAUWICNFEZ-LBPRGKRZSA-N	289.766	2.839	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccc3c(c2)CCC3)CC1	172331847	RVUVZRBWUVIZNK-UHFFFAOYSA-N	287.407	2.735	0	50	CFAA	
CCCN(CC(=N)O)c1cncc(OCC2CCCC2)n1	328596511	YDHMCNLYXCMFNZ-UHFFFAOYSA-N	292.383	2.797	0	50	CFAA	
O[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1ccnc2ccccc12	359277919	ABUGROCTDUSLGA-UWWQBHOKSA-N	298.386	2.601	0	50	CFAA	
C[C@@H](CCn1cccn1)NC[C@H]1CCN(C)c2ccccc21	159272102	NOMGQUVCSAJTAJ-JKSUJKDBSA-N	298.434	2.875	0	50	CFAA	
C[C@H]1CN(c2nc(-c3ccccc3)ns2)CCCO1	174723934	UNUFCGFSPIGOEU-NSHDSACASA-N	275.377	2.820	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CCC[C@H](CCC(=O)O)C2)o1	237802414	SAMGUTGVGYCQSL-GFCCVEGCSA-N	279.336	2.613	0	50	CFAA	
Fc1ncc(Cl)c(I)c1F	71254848	QFPCIZUUCBFPQA-UHFFFAOYSA-N	275.423	2.618	0	50	CFAA	
O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCNC1	41327761	NDIALYLDEKRGTE-JTQLQIEISA-N	257.255	2.888	0	50	CFAA	
COc1ccc([C@@H](CCO)Nc2ccnc(C3CC3)n2)cc1	176960570	WQQZLODXDCQBTE-OAHLLOKOSA-N	299.374	2.898	0	50	CFAA	
Cc1[nH]nc(C(=O)N[C@H](C)Cc2ccsc2)c1Cl	426489769	RBYKVWKKHPRIBJ-SSDOTTSWSA-N	283.784	2.794	0	50	CFAA	
COc1cc(-c2ccc(C(=O)N(C)C)cn2)c(Cl)cn1	97657175	UIRWIZPXLJSJPD-UHFFFAOYSA-N	291.738	2.507	0	50	CFAA	
CC[C@H](c1nc(-c2ccc(C)nn2)no1)n1cccc1	95512613	GKOCJGYWWZXYGW-GFCCVEGCSA-N	269.308	2.636	0	50	CFAA	
COc1c(F)cc(F)cc1-c1cnn2cccnc12	96137553	OMHWKJOCZHYZQQ-UHFFFAOYSA-N	261.231	2.683	0	50	CFAA	
Cc1cccc([C@@H](C)NC(=O)c2n[nH]c(C)c2Cl)n1	534636736	DAGDMIBFCPEXHQ-MRVPVSSYSA-N	278.743	2.566	0	50	CFAA	
COc1ccccc1[C@@H]1CNCc2ccccc2O1	299787721	XDEKWEBAZDGHJB-INIZCTEOSA-N	255.317	2.919	0	50	CFAA	
CC(C)(C)OC(=O)C[C@@H](C(=O)O)c1ccccc1	66054695	ICZBQHPMSPTRJO-LLVKDONJSA-N	250.294	2.587	0	50	CFAA	in-vitro
Cn1nc(C(=O)NCC2=CCCCC2)c2cc(F)ccc21	1875284195	OHDJOVWLLVDWKC-UHFFFAOYSA-N	287.338	2.943	0	50	CFAA	
CN(C(=O)COCC1CCC1)[C@@H]1CCc2ccccc21	1875307133	UNHNWSXIGYPODX-MRXNPFEDSA-N	273.376	2.949	0	50	CFAA	
CC[C@@H]1C=CCN1Cc1cnc(N2CCCCC2)nc1	952969139	HUOJVARMFRQGPL-OAHLLOKOSA-N	272.396	2.617	0	50	CFAA	
O=C(O)CCNC1(c2cccc(Br)c2)CC1	1776003724	FVJVJNNDUNPFOJ-UHFFFAOYSA-N	284.153	2.503	0	50	CFAA	
CN(Cc1cccc(F)c1)[C@H]1CCCC[C@H]1S(C)(=O)=O	248144881	VLILDLFRWPNGNZ-LSDHHAIUSA-N	299.411	2.613	0	50	CFAA	
Cc1ccc2nc(NC(=O)N3C[C@H](F)[C@H](F)C3)sc2n1	1467307037	IVEUURPQFGFVIX-OCAPTIKFSA-N	298.318	2.523	0	50	CFAA	
CC1(C)CNCc2cc(Br)ccc2O1	215151755	VGAQLRHZGGIQHJ-UHFFFAOYSA-N	256.143	2.710	0	50	CFAA	
CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1	170534431	XQNBJVIBCWDNFQ-UHFFFAOYSA-N	299.326	2.714	0	50	CFAA	
CCC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2C2CCCCC2)CC1	408491380	GZVYTSHVQIJUEK-STQMWFEESA-N	299.436	2.591	0	50	CFAA	
O[C@@H](c1ccco1)c1nccn1Cc1ccc(Cl)nc1	186809253	YXORVPLKPFEBGA-ZDUSSCGKSA-N	289.722	2.655	0	50	CFAA	
O=C(CC1=CCOCC1)Nc1ccc2c(c1)CCC2	408518192	WNORUUWQNSIWIG-UHFFFAOYSA-N	257.333	2.851	0	50	CFAA	
CCn1ccc(CC(=O)N[C@H]2c3ccccc3CC[C@@H]2C)n1	585090106	HJAOWSOAAZAXAX-SCLBCKFNSA-N	297.402	2.885	0	50	CFAA	
Brc1ccc(CN[C@H]2CCSC2)o1	188738290	JFXPOBWIUDWSPT-ZETCQYMHSA-N	262.172	2.637	0	50	CFAA	
CCCn1ncc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)c1C	1529166957	FTCODNKJIFZUBK-MDBPOYHNSA-N	291.439	2.583	0	50	CFAA	
N[C@@]12CCC[C@@](NC(=O)OCc3ccccc3)(CC1)C2	204593449	APDHVXPBNJZJQV-JKSUJKDBSA-N	274.364	2.717	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccccc1Cl	2580916	XPFJZGJBRMTXCE-SNVBAGLBSA-N	285.727	2.990	0	50	CFAA	in-vitro
CCc1n[nH]c(SCC(=O)c2ccc(C)cc2)n1	5686690	WSCMBNHOIAPTRO-UHFFFAOYSA-N	261.350	2.651	0	50	CFAA	
O=C(O)c1ccc(Oc2ncc(Br)cn2)cc1	16678735	BGVNFFKTAKKZBC-UHFFFAOYSA-N	295.092	2.730	0	50	CFAA	in-vitro
Cc1ccc2ccccc2c1CN1C[C@H]2C[C@@H](O)[C@H]2C1	1772701517	LYCWCAQOTCWJPV-FHLIZLRMSA-N	267.372	2.961	0	50	CFAA	
CC(C)NC(=O)c1cccc(NC(=O)c2ccco2)c1	12138352	UBCVOMQVDYWGCM-UHFFFAOYSA-N	272.304	2.670	0	50	CFAA	
CC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1	5480910	QHWZFPYFIMNRFJ-IXDOHACOSA-N	273.376	2.901	0	50	CFAA	biogenic
CCN(CC)CCCNCc1ccccc1OC	13734186	SRTSMDOWGHWXCQ-UHFFFAOYSA-N	250.386	2.517	0	50	CFAA	
CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1F	14254885	MWMRCHBRDVXERI-UHFFFAOYSA-N	271.235	2.606	0	50	CFAA	
CCN1CCN(C(=O)c2csc(C(C)C)c2)CC1	16604447	IIOFGCNVJIOIRD-UHFFFAOYSA-N	266.410	2.649	0	50	CFAA	
O=c1[nH]c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc12	18154570	GKMYRYKJYRENIU-SOFGYWHQSA-N	292.294	2.822	0	50	CFAA	biogenic
O=C(C[C@H]1OC(=O)c2ccccc21)c1cc(O)ccc1O	1202962	NRONYLPOWYEXRH-OAHLLOKOSA-N	284.267	2.582	0	50	CFAA	
O=C(Nc1cccc(N2CCCC2=O)c1)C1CCCC1	5440472	QFQHEEGPVDQWMH-UHFFFAOYSA-N	272.348	2.942	0	50	CFAA	
O=C(N[C@@H]1CC[C@H](c2ccccc2F)C1)c1cnns1	334178759	AHBFTKCRYRHPGT-VHSXEESVSA-N	291.351	2.743	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(Cc2c[nH]nc2C(C)(C)C)C1	335191557	LHZNXPZEUDDZOZ-ZDUSSCGKSA-N	279.428	2.690	0	50	CFAA	
CCN(Cc1cccc(C)c1)C(=O)N[C@@H]1CCO[C@@H]1C	134486772	ANTOGSJFMMNYTM-UKRRQHHQSA-N	276.380	2.704	0	50	CFAA	
O=C(Nc1cc(Cl)ccn1)c1ncn(-c2ccccc2)n1	155621962	VMFCEPYSCVXAAZ-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
Cc1csc(NC(=O)CS[C@@H](C)c2ncccn2)n1	917676950	IEPAIEGYBWUKFH-VIFPVBQESA-N	294.405	2.674	0	50	CFAA	
Cc1cncc([C@H]2CCCN2Cc2n[nH]c3c2COCC3)c1	931567857	ZFCCRVQCJOQDNH-QGZVFWFLSA-N	298.390	2.523	0	50	CFAA	
COc1ccc(CN[C@H]2CCCC[C@H]2OC)cc1OC	293327	FKLFVYLEEONXDY-UONOGXRCSA-N	279.380	2.751	0	50	CFAA	
FC(F)Oc1ccc(CNCC[C@H]2CCOC2)cc1	230163844	GLNQURUHLKHVAL-LBPRGKRZSA-N	271.307	2.804	0	50	CFAA	
CC(C)c1nnc(NCc2c(Cl)cnn2C)s1	128770658	FUUHPVITBFILLW-UHFFFAOYSA-N	271.777	2.661	0	50	CFAA	
COc1ccc(CN2CC[C@@H](C3CC3)C2)cc1OC	378351688	XHUHCQHHUYEXLS-CQSZACIVSA-N	261.365	2.936	0	50	CFAA	
Oc1ccc2cc(CNC3=NCCN3CC3CC3)ccc2c1	2325864285	LHRDNTNITDXKKK-UHFFFAOYSA-N	295.386	2.717	0	50	CFAA	
O=C(Nc1cc(F)ccc1OC[C@H]1CCCO1)C12CC1C2	2325898019	PSEALLLUDCCHNQ-YZKWQOGNSA-N	291.322	2.732	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)NCc1cccnc1	81273	PQOIQHOTUGNDGD-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
Cc1ccc(C(=O)NCC(=O)c2ccccc2)cc1	146800	JBYLEAXMRCNYEL-UHFFFAOYSA-N	253.301	2.608	0	50	CFAA	
CCOc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1	130537	PZDNANTXTGMFOU-MRXNPFEDSA-N	299.326	2.864	0	50	CFAA	
CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O	248413	NRVYAFJBOIBMBC-UHFFFAOYSA-N	257.289	2.878	0	50	CFAA	biogenic
CCC(=O)Nc1ccc(OC)c(NC(=O)c2ccco2)c1	462353	JISJZKBAOQZYDZ-UHFFFAOYSA-N	288.303	2.889	0	50	CFAA	
C[C@H](NC(=O)c1ccco1)c1nc2ccccc2[nH]1	508098	HVJPXWQVOLCVAM-VIFPVBQESA-N	255.277	2.647	0	50	CFAA	
Cc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl	570093	NUFGUKUYOSAPGT-UHFFFAOYSA-N	258.712	2.965	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccc(O)c1	825509	SQAWFGAULGQPFH-UHFFFAOYSA-N	299.252	2.555	0	50	CFAA	
CCc1nc(-c2cc3c(cc2OC)OCO3)ncc1C	2356138797	QKIXXMPFXAHWGS-UHFFFAOYSA-N	272.304	2.752	0	50	CFAA	
Cc1nc(N2CCC[C@@H](c3cc[nH]n3)C2)nc(C)c1C	2356140346	FSRVXRLXXFMQKG-CYBMUJFWSA-N	271.368	2.509	0	50	CFAA	
Cc1nc(N[C@@H]2CCCc3c2c(C)nn3C)nc(C)c1C	2356154904	PCEAYFDKMFKSRK-CYBMUJFWSA-N	285.395	2.933	0	50	CFAA	
O=C(c1cc(Cl)ccc1O)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356159928	WFKMSSAVZJYMDV-GDNZZTSVSA-N	295.766	2.564	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(C[C@H]2CC=CCC2)C1	4022339	VZOFCGUVUCUHGV-JKSUJKDBSA-N	278.440	2.923	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NC2CCCC2)cc1C	4867783	DAELTGQQZGYYBI-UHFFFAOYSA-N	283.393	2.615	0	50	CFAA	
c1ccc(N2CC[C@H](CNc3ncnc4oncc34)C2)cc1	225503523	UPCDMJRJROWHKP-GFCCVEGCSA-N	295.346	2.556	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2cc(C(=O)O)ccc21	114622564	HMQXSAHTXHSFCY-GFCCVEGCSA-N	277.320	2.897	0	50	CFAA	
C=CC(=O)N1CCCN(C)c2ccc(Cl)cc21	848979101	BSTVLGOBQJRIGF-UHFFFAOYSA-N	250.729	2.699	0	50	CFAA	
CCNc1ccnc(-c2cc(F)c(F)c(F)c2)n1	50863880	FRQTWRNIOPJVFP-UHFFFAOYSA-N	253.227	2.993	0	50	CFAA	
CCC1(CNC(=O)Nc2nc(C)ns2)CCC1	55197216	ZBNZIGJHLULABQ-UHFFFAOYSA-N	254.359	2.548	0	50	CFAA	
CC(C)Oc1ccc(OCCN2C[C@@H](C)O[C@H](C)C2)cc1	20652552	XMYVFSCCOWFUCW-HUUCEWRRSA-N	293.407	2.962	0	50	CFAA	
CC(C)c1cc(C2CCN(Cc3cnc[nH]3)CC2)n[nH]1	67694792	XQMCFVZKPDIXEK-UHFFFAOYSA-N	273.384	2.636	0	50	CFAA	
O=C(NCCSc1ccc(Cl)cc1)[C@H]1CCCO1	28018609	QSFSQBPMLKPKGL-GFCCVEGCSA-N	285.796	2.727	0	50	CFAA	
CC1(C)CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)CC2(CCCC2)O1	248871408	BSVQXBBEPKONHZ-WDNDVIMCSA-N	277.408	2.983	0	50	CFAA	
COC1(C)CN(C(=O)c2cc3ccc(Cl)cc3[nH]2)C1	347639638	DUQJFQVCOQHSCQ-UHFFFAOYSA-N	278.739	2.682	0	50	CFAA	
CC(C)(C)c1cccc(OCCN2CCOCC2)c1	20639510	ZUMIVXOFBNMUMM-UHFFFAOYSA-N	263.381	2.695	0	50	CFAA	
COC(=O)[C@@H](C)Sc1snnc1-c1ccccc1	1385700	LIHAOXHUFBVVMF-MRVPVSSYSA-N	280.374	2.859	0	50	CFAA	
CCC[C@H](C)CS(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	230273203	VIWJNFFAYZIWMH-YNEHKIRRSA-N	261.431	2.730	0	50	CFAA	
C[C@@H](Cn1cccn1)n1cnc2cccc(Cl)c2c1=O	32603551	CUFFUONAMZUPIC-JTQLQIEISA-N	288.738	2.508	0	50	CFAA	
CCOC(=O)CN(C)[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1	253392227	NMEQGSJOIDVXSA-HUUCEWRRSA-N	295.354	2.541	0	50	CFAA	
CC[C@H]1COCCN1CC1=Cc2cc(OC)ccc2OC1	77321783	NFXWPNJUAGTGHE-HNNXBMFYSA-N	289.375	2.582	0	50	CFAA	
Cc1cc(C2CCC2)nc(N[C@H](C)Cc2cnccn2)n1	71765423	LSSJCKLVAPUKOZ-LLVKDONJSA-N	283.379	2.886	0	50	CFAA	
CC1=C[C@@H](C)C(=O)N(CCN2CCCCC2)C(C)=C1	71787006	IPNISADOOVKOKX-CQSZACIVSA-N	262.397	2.801	0	50	CFAA	
CCc1cc(NC(=O)C2CCN(C)CC2)ccc1F	340753848	QECZDOBWOVJRFJ-UHFFFAOYSA-N	264.344	2.668	0	50	CFAA	
Cn1cncc1CN1Cc2ccccc2OC(C)(C)C1	288746269	GDIXTBKQJYHQOM-UHFFFAOYSA-N	271.364	2.593	0	50	CFAA	
Cc1cc(=O)cc(O)n1CCc1c[nH]c2ccccc12	139629236	WZQKOXSMVYTTCN-UHFFFAOYSA-N	268.316	2.586	0	50	CFAA	
Cc1ccc([C@H](C(=O)O)N(C)CC2CCOCC2)cc1C	95356054	OGOGFHLWFRVHDC-MRXNPFEDSA-N	291.391	2.788	0	50	CFAA	
COc1ccc(I)c(C)c1C	95093277	HOIDZLKFAOGDFK-UHFFFAOYSA-N	262.090	2.917	0	50	CFAA	
CCn1ccnc1[C@H]1CCCN(c2nccs2)C1	92098166	NAWGJBWVAKFXAW-NSHDSACASA-N	262.382	2.744	0	50	CFAA	
O=C(O)c1cc(Br)ncc1C(F)(F)F	90550728	WHSHCWILIXJEGV-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	
CCOc1ncccc1-c1nc(C2CCCC2)n[nH]1	96153771	WKJLNMBGXGCIPZ-UHFFFAOYSA-N	258.325	2.923	0	50	CFAA	
c1ccc(CN(Cc2ccco2)C[C@@H]2CCOC2)nc1	243919620	BPULISQAPGSPCB-AWEZNQCLSA-N	272.348	2.713	0	50	CFAA	
CNc1nc(CN2CCCC[C@H]2CCCOC)cs1	244735036	NRZSONRIUPYGLU-ZDUSSCGKSA-N	283.441	2.966	0	50	CFAA	
C[C@H]1CCCN(C(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)C1	370139958	ZXNYVATUGOBTCA-WBLNKCRKSA-N	291.435	2.966	0	50	CFAA	
CC(C)OCC(=O)Nc1ccc2scnc2c1	299616333	FKZWVPPZHRYVIM-UHFFFAOYSA-N	250.323	2.660	0	50	CFAA	
Cc1ncc(C(C)C)c(NC[C@@H](CO)C(C)C)n1	828650146	KQOBBXYVJYRTLQ-LBPRGKRZSA-N	251.374	2.585	0	50	CFAA	
CCn1cncc1CN1CCC[C@]1(C)C(=O)OC(C)(C)C	585135892	HOASXSNGYFZCRL-MRXNPFEDSA-N	293.411	2.599	0	50	CFAA	
CC1(C)C[C@@]1(CNCc1cncnc1)c1ccccc1	853095786	YAIUWHFWMVZIFN-QGZVFWFLSA-N	267.376	2.934	0	50	CFAA	
Cc1noc([C@H](C)NCc2cc(Cc3ccccc3)on2)n1	1875291523	CEXJJKMYBVCXHL-NSHDSACASA-N	298.346	2.808	0	50	CFAA	
C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@@H]1C[C@@H]2CC[C@H]1N2	1875277307	VJAZZLFCVDEOCT-KTQBOKQISA-N	298.430	2.607	0	50	CFAA	
CCC[C@@](C)(NC(=O)/C=C/CN(C)C)c1ccccc1	1875376980	OTDFRDDVZVPFNM-XLNAKTSKSA-N	274.408	2.936	0	50	CFAA	
Cc1cnc(NCC2(N(C)C)CCCCC2)nc1N(C)C	952873231	XMJJUVZAJPZELR-UHFFFAOYSA-N	291.443	2.527	0	50	CFAA	
CN(Cc1cnc2ccccc2c1)C(=O)CCc1cn[nH]c1	952873441	KHHZNEOBBXVJLT-UHFFFAOYSA-N	294.358	2.549	0	50	CFAA	
CC(C)Cn1cc(C(=O)NC[C@H]2CCCC(C)(C)O2)cn1	890128712	QSKIFEXEJVLDPG-CQSZACIVSA-N	293.411	2.617	0	50	CFAA	
C[C@@H](O)CC(C)(C)CN[C@H](C)Cc1ccccc1O	1775992773	VBRNTAWESOZHGO-CHWSQXEVSA-N	265.397	2.710	0	50	CFAA	
Cc1ccc(O)c(NS(=O)(=O)c2ccccc2)c1	383804	KSAHIHZVPVZXFT-UHFFFAOYSA-N	263.318	2.501	0	50	CFAA	
CC[C@H](C)[C@H](O)C(=O)N1CC[C@@H](Cc2ccc(F)cc2)C1	271065136	WXZYFHXXUWWBLZ-NOLJZWGESA-N	293.382	2.624	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1c1cccc(F)c1F)c1ccc[nH]1	584907116	WUMYRJJIVJHQAD-BXKDBHETSA-N	262.259	2.579	0	50	CFAA	
Cc1ccc(F)c(CN2CCO[C@H](C(F)F)C2)c1	585080683	CMRSOOMSGBVEPO-LBPRGKRZSA-N	259.271	2.600	0	50	CFAA	
Cc1ccnc(N2CCC[C@H]2c2nc3c(n2C)CCCC3)n1	275401235	BCAWLLODQUFNJA-HNNXBMFYSA-N	297.406	2.739	0	50	CFAA	
Cc1noc(CN(C)[C@@]2(c3ccccc3)CCCCC2=O)n1	276408946	GUYLBVBQBZGENE-QGZVFWFLSA-N	299.374	2.848	0	50	CFAA	
C[C@H]1OCCC[C@@H]1C(=O)Nc1ccncc1Br	276578278	BQLLJIQVQQPBRH-BDAKNGLRSA-N	299.168	2.598	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)Nc1cc(CC(C)(C)C)n[nH]1	187130618	XYFLNXTUMMMDCW-UHFFFAOYSA-N	289.383	2.519	0	50	CFAA	
O=C(Nc1cnns1)c1ccc(Cl)cc1F	170603833	DKHGJAGZTZFEEA-UHFFFAOYSA-N	257.677	2.583	0	50	CFAA	
O=C(Nc1cnn(-c2ccccc2)n1)[C@@H]1CC12CCCC2	777530168	LGPKVRJMRWZSOM-ZDUSSCGKSA-N	282.347	2.786	0	50	CFAA	
CCc1noc(NC(=O)c2ccc(C)nc2C)c1C	1529151495	CWUYTIWXXGRPSY-UHFFFAOYSA-N	259.309	2.810	0	50	CFAA	
CC(C)OCc1nnc2n1C[C@H](Cc1ccccc1)C2	1800411417	JNZTYKDDHGNMLM-CQSZACIVSA-N	271.364	2.618	0	50	CFAA	
CCCc1cc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)n(C)n1	216626823	UUXZVEGEOPBSKN-CABCVRRESA-N	283.375	2.659	0	50	CFAA	
CC[C@H]1c2ccsc2CCN1CCCC(=O)O	116354686	OVKGKOFIKBVENR-NSHDSACASA-N	253.367	2.922	0	50	CFAA	
O=C(O)Cc1cccc(C(=O)NC[C@@H]2CCC[C@H](F)C2)c1	1615046380	BIDDLEBIAIDZCR-OCCSQVGLSA-N	293.338	2.572	0	50	CFAA	
CC(=O)N[C@@H](C)c1nnc(-c2ccccc2F)s1	1875276840	HEGUMUCYDSJFKQ-ZETCQYMHSA-N	265.313	2.541	0	50	CFAA	
CN(CCc1ncccn1)C(=O)OCC1CCCCC1	1615553090	ZSICRGBEXIRWHR-UHFFFAOYSA-N	277.368	2.668	0	50	CFAA	
O=c1oc2ccccc2c(O)c1/C(O)=N/Nc1ccccc1	5731462	OFUDHSVZFRZHQF-UHFFFAOYSA-N	296.282	2.830	0	50	CFAA	
CCN(C(=S)NC(=O)C=C(C)C)c1ccccc1	5947660	CAWHDRQFMVLMGW-UHFFFAOYSA-N	262.378	2.880	0	50	CFAA	
Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC1CCOCC1	12584833	YJUWPTONQIYXFR-GFCCVEGCSA-N	298.390	2.677	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)c(Cl)c1	18181025	QQCLUILDHVMCAZ-PHIMTYICSA-N	267.756	2.898	0	50	CFAA	
Cc1nsnc1C(=O)N1CCCC[C@H]1c1ccccn1	1857691382	IRILGDVFCKZFPD-LBPRGKRZSA-N	288.376	2.609	0	50	CFAA	
Cc1ccc(C(C)(C)C)c(OCCCNCCO)c1	3003884	FGHDJWIVHYWMLF-UHFFFAOYSA-N	265.397	2.643	0	50	CFAA	
O=Cc1cc(Br)c(O)c(Br)c1	57039	SXRHGLQCOLNZPT-UHFFFAOYSA-N	279.915	2.730	0	50	CFAA	biogenic,in-vitro
CCCn1nccc1C(=O)N[C@H](C)c1ccncc1CC	613249019	ZEELUSVLEGFPDW-GFCCVEGCSA-N	286.379	2.742	0	50	CFAA	
CCC(=O)N1CCC(c2cc(-c3ccncc3)[nH]n2)CC1	585110585	XLFPMNSCJVFMIB-UHFFFAOYSA-N	284.363	2.588	0	50	CFAA	
C[C@@]1(O)CCOC2(CCN(Cc3ccccc3F)CC2)C1	1704297507	BGDROLIDVXEWPU-MRXNPFEDSA-N	293.382	2.722	0	50	CFAA	
C=CC(=O)N1CCC(Cc2ccc(OC)cc2)CC1	848979278	SIWIXNDIWJSISF-UHFFFAOYSA-N	259.349	2.662	0	50	CFAA	
CC(C)SCCN1CCC(Cc2nccn2C)CC1	252482813	DOIHISAWMGYONV-UHFFFAOYSA-N	281.469	2.816	0	50	CFAA	
O=C(O)CCN1CCC[C@@H]1c1nc2ccccc2s1	238160713	QRIBXJGKTMTAHT-LLVKDONJSA-N	276.361	2.908	0	50	CFAA	
Cc1cc(CN2CCC[C@H](C)[C@H]2C(=O)O)cc(C)c1O	424413877	GKFWOAHXGBUEMJ-HZMBPMFUSA-N	277.364	2.694	0	50	CFAA	
O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1	174091	UTQNZQXREZQZIG-UHFFFAOYSA-N	297.792	2.923	0	50	CFAA	
Nc1nc2c3ccccc3nc(-c3ccccc3)n2n1	297632	YPGYUALAPJVOQN-UHFFFAOYSA-N	261.288	2.527	0	50	CFAA	
CN(Cc1ccccc1)C(=O)COc1ccccc1	320431	GHPFKSRFQCBXSM-UHFFFAOYSA-N	255.317	2.724	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)NCc1ccncc1	339732	NKDPOSXIHALCFS-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
O=C(NC(=S)NCCc1ccccc1)C1CCCCC1	459201	AYBDQSDHOFXERF-UHFFFAOYSA-N	290.432	2.800	0	50	CFAA	
COCc1nnc(NC(=O)c2ccccc2Cl)s1	792538	DKOHOROUAPUUHA-UHFFFAOYSA-N	283.740	2.590	0	50	CFAA	
CC(C)CNC(=O)c1ccc(NC(=O)c2ccco2)cc1	1175407	PPBPKVWQIGVCNA-UHFFFAOYSA-N	286.331	2.918	0	50	CFAA	
O=C(O)[C@@H]1C=Cc2ccccc2N1C(=O)c1ccccc1	1705922	KUTGTZPWRWJVBW-HNNXBMFYSA-N	279.295	2.813	0	50	CFAA	
CCc1noc(C)c1C(=O)NCCc1ccc(F)cc1	2749417	SULCPUIBJYXSPW-UHFFFAOYSA-N	276.311	2.657	0	50	CFAA	
CCCn1cc(C(=O)Nc2ncc(F)cc2F)c(C)n1	2356150985	LNXPAKGRCASOCO-UHFFFAOYSA-N	280.278	2.527	0	50	CFAA	
O=S(=O)(NC1CCCCCC1)c1ccc(F)c(F)c1	3288751	DJFWEHCPDOAQQE-UHFFFAOYSA-N	289.347	2.966	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)Nc1nccs1	4502760	QEFYNQFOKKMMLP-SECBINFHSA-N	278.333	2.558	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCC(C)CC2)cc1C	4827246	OYIJVARHKGSMNG-UHFFFAOYSA-N	260.381	2.974	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CSc2nnc(C)o2)c1	6426330	NTKSZOFFVUNIAT-UHFFFAOYSA-N	277.349	2.726	0	50	CFAA	
CN(CC(=O)c1cccc(O)c1)Cc1ccccc1	54965527	DWMWFFWZJCCKCS-UHFFFAOYSA-N	255.317	2.707	0	50	CFAA	in-vitro
CCn1ncc2c1NC(=O)C[C@@H]2Cc1ccccc1	65381358	BNXWRGXSDXDQMO-LBPRGKRZSA-N	255.321	2.572	0	50	CFAA	
COc1ccccc1[C@@H]1SCC(=O)Nc2[nH]nc(C)c21	21525084	FDPZGFXXJTUQPB-ZDUSSCGKSA-N	289.360	2.501	0	50	CFAA	
CC[C@@H](Nc1cccc(OC)c1)C(=O)NCc1ccco1	55283047	HZANDPRSSCMYQV-OAHLLOKOSA-N	288.347	2.795	0	50	CFAA	
CCC[C@H]1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1	110592395	PVGJRKBWXJXCHA-LJISPDSOSA-N	265.397	2.983	0	50	CFAA	
CNC(=O)COc1ccc(-c2c(F)cccc2OC)cc1	67643148	KEQPIFGHHKVXPX-UHFFFAOYSA-N	289.306	2.626	0	50	CFAA	
COC1([C@@H](C)NCc2scnc2C)CCCC1	421829515	IFEBTZDMTUKHOR-LLVKDONJSA-N	254.399	2.889	0	50	CFAA	
C[C@@H]1CCNCC[C@H]1CNC(=O)OCc1ccccc1	110916032	NMZLKIGYIWOAFQ-HIFRSBDPSA-N	276.380	2.549	0	50	CFAA	
CC[C@H](C)N(C)C(=O)c1cc(COc2ccccc2)[nH]n1	67740927	JCQMKSUZPUFQMA-LBPRGKRZSA-N	287.363	2.859	0	50	CFAA	
Cc1ccc(CN2CCN(CC(C)(C)C)[C@H](CCO)C2)o1	39404910	HSKPZJONQZQRCA-OAHLLOKOSA-N	294.439	2.503	0	50	CFAA	
COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1	2000919	HJORMJIFDVBMOB-GFCCVEGCSA-N	275.348	2.620	0	50	CFAA	biogenic,investigational
S=C(NCc1ccccc1)n1cc(Br)cn1	2788331	BSQMLCRIGCICBR-UHFFFAOYSA-N	296.193	2.568	0	50	CFAA	
O=C([C@H]1CCc2ccccc21)N1CC(c2ccccn2)C1	215754107	BMHCHSARJLAGHA-INIZCTEOSA-N	278.355	2.737	0	50	CFAA	
Cc1ccc2ncc(-c3cccc(C(N)=O)n3)cc2c1	216362674	FOLSKQGHVLHCJL-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
CC(C)CC(C)(C)C(=O)N1CCC([C@@H]2CCNC2)CC1	377848107	UFBZMQDKLZKYHU-OAHLLOKOSA-N	280.456	2.907	0	50	CFAA	
C[C@@H](Cn1ncc2ccccc2c1=O)NC[C@H]1CC=CCC1	131555261	IWIMMZSXJRFGDQ-GJZGRUSLSA-N	297.402	2.731	0	50	CFAA	
O=C(N[C@@H]1C=CCCC1)N1CCC[C@@]2(CCCOC2)C1	334302945	FQDSLCOHFIKBLV-GDBMZVCRSA-N	278.396	2.697	0	50	CFAA	
CCc1ccc(C(=O)N2C[C@H](C(=O)O)c3ccccc32)o1	131973384	MIYHDHNRMDHLAG-LBPRGKRZSA-N	285.299	2.671	0	50	CFAA	
O=C(NC[C@@H](O)c1ccccc1F)c1cccc2c1CCC2	175544037	NLJVHYJFACOYHM-QGZVFWFLSA-N	299.345	2.778	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O	71772110	RHXHQNXUASJEGQ-UHFFFAOYSA-N	298.298	2.596	0	50	CFAA	
Cc1ccccc1OC1CN(C(=O)Cc2ccc(F)cc2)C1	82121409	GWCXGJZAYVUQEI-UHFFFAOYSA-N	299.345	2.966	0	50	CFAA	
C/C=C(\C)c1nc(-c2cccc(CN3CCOCC3)c2)no1	179093481	BABJCPQSAOLIDE-QLKAYGNNSA-N	299.374	2.992	0	50	CFAA	
CCOC(=O)c1cnc(Nc2cc(Cl)nc(C)n2)s1	198329791	GYALFPZEXQSYGE-UHFFFAOYSA-N	298.755	2.815	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)N2CCC(F)(F)CC2)cn1	426487439	PSLMBWICRPDKBN-LLVKDONJSA-N	283.322	2.892	0	50	CFAA	
O=[n+]1c(C2=CC=CCC2)cn(O)c2c1CCCCC2	334157303	QSOJBGSINALPMK-UHFFFAOYSA-N	259.329	2.642	0	50	CFAA	
Cc1ccnc(CNCc2cc(=O)c3cccc(F)c3[nH]2)c1	91664508	DQQHZBKFQCWILT-UHFFFAOYSA-N	297.333	2.660	0	50	CFAA	
CC(C)Oc1ccc(-c2cccc3c2OCC3)nn1	97099056	PBWGQQOWMNMAJB-UHFFFAOYSA-N	256.305	2.866	0	50	CFAA	
N[C@H]1CC[C@@H]([C@@H]2CC(=O)Nc3cc4[nH]ncc4cc32)CC1	243914675	BJHRHIRUCZDYHK-WCQGTBRESA-N	284.363	2.506	0	50	CFAA	
O=C(Cc1cccnc1)NCC1(COc2ccccc2)CC1	534667871	UHQNPGPVTUHOMK-UHFFFAOYSA-N	296.370	2.600	0	50	CFAA	
CCCOc1cccc(-c2cncc(C(=O)N(C)C)n2)c1	534577741	GSNQMHUANQWIPL-UHFFFAOYSA-N	285.347	2.634	0	50	CFAA	
COC(=O)NCCc1ncc(C(F)(F)F)cc1Cl	263639615	AIUUDXLVMCYNLL-UHFFFAOYSA-N	282.649	2.652	0	50	CFAA	
CN(Cc1ccc2ncccc2c1)C(=O)CCc1cn[nH]c1	1506429335	SBTUBCMWPDRUQJ-UHFFFAOYSA-N	294.358	2.549	0	50	CFAA	
CC[C@@H](c1nc(-c2ccccc2)nn1CC)N(C)C	822663318	NUNPCHQMCLGTJY-ZDUSSCGKSA-N	258.369	2.978	0	50	CFAA	
CCc1nccn1C[C@H](C)NCc1nc2ccccc2n1C	584884933	QJGBPKKQNMYHOE-ZDUSSCGKSA-N	297.406	2.511	0	50	CFAA	
O=C(Nc1cccc(Cn2ccnc2)c1)N1CC2CC1C2	1875277195	DAPCDQXLMIXHBT-UHFFFAOYSA-N	282.347	2.558	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C(=O)O)CC1	1554770484	NSKDBCZQSCYLAP-NXEZZACHSA-N	257.330	2.545	0	50	CFAA	
CC[C@H](OC)C(=O)Nc1ccccc1Cn1ccnc1C	952971452	SIGUGUMTUNFLLG-HNNXBMFYSA-N	287.363	2.603	0	50	CFAA	
C[C@H](Cc1ncc[nH]1)OCc1cc2ccccc2oc1=O	1165857989	XEZHRGLCWZARAT-LLVKDONJSA-N	284.315	2.664	0	50	CFAA	
CCCN(Cc1ccsc1)C(=O)[C@@H]1CC[C@H](C(=O)O)C1	1565528859	JAMZIIFAEPMOSC-OLZOCXBDSA-N	295.404	2.988	0	50	CFAA	
Cc1nc2ccc(NC(=O)C3CCN(C4CC4)CC3)cc2o1	170615752	MOYJWXVEFCXXTK-UHFFFAOYSA-N	299.374	2.949	0	50	CFAA	
CCc1nc(CN(C2CCCC2)[C@@H](C)CO)cs1	170607232	DTUSIRTVCUOTNJ-NSHDSACASA-N	268.426	2.831	0	50	CFAA	
O[C@H](c1ccc(F)cc1)c1nccn1Cc1ccccn1	189469469	LVOFNJGSWQJTAV-OAHLLOKOSA-N	283.306	2.547	0	50	CFAA	
C1=CO[C@H](CN2CCC(OC[C@@H]3CCCCO3)CC2)CC1	194047487	DUNZPVYKNSQESN-IRXDYDNUSA-N	295.423	2.729	0	50	CFAA	
CC(C)c1cc(=O)n(Cc2ncc(C(C)(C)C)o2)cn1	195552762	UTFQLSJACOUHHD-UHFFFAOYSA-N	275.352	2.701	0	50	CFAA	
COc1cc2c(cc1CNc1nc(C)ns1)O[C@@H](C)C2	195544188	DIFPMKCIZRLBEB-QMMMGPOBSA-N	291.376	2.791	0	50	CFAA	
Cc1ncc(CN(CCO)CC[C@H](C)c2ccccc2)[nH]1	1704309271	MGAWSBALBKOCBM-AWEZNQCLSA-N	287.407	2.706	0	50	CFAA	
Cc1cc(N2CCC(NC(C)C)CC2)nc(C2CC2)n1	341514583	MTDHZALLESRLKE-UHFFFAOYSA-N	274.412	2.629	0	50	CFAA	
COCCCOc1cc(C[C@H](N)C(C)C)ccc1OC	669370569	PESMBCSAQPIWCX-AWEZNQCLSA-N	281.396	2.636	0	50	CFAA	
CC[C@@H](C)[C@H](NC(=O)/C=C/c1cocn1)C(F)(F)F	1615585273	AGQKUXJZZSGZLY-UGZBIMKRSA-N	276.258	2.781	0	50	CFAA	
O=C(Nc1ncc(Cl)cc1O)c1noc2c1CCCC2	1616031797	AXPNMZBFEIQWLG-UHFFFAOYSA-N	293.710	2.560	0	50	CFAA	
CCn1nc(C)c(C(=O)N(C)Cc2cnc(C)s2)c1C	263738396	ATDMUTWXFZWKKS-UHFFFAOYSA-N	292.408	2.557	0	50	CFAA	
CCSCc1nnc2sc(-c3cccnc3)nn12	1772491424	OTPSQXSAKYDKFJ-UHFFFAOYSA-N	277.378	2.501	0	50	CFAA	
S=c1[nH]ncn1NCc1ccc(Cl)cc1Cl	5996052	IPDPIERKAHPAGL-UHFFFAOYSA-N	275.164	2.991	0	50	CFAA	
O=C(N[C@@H]1C=CCCC1)c1ccc(-c2cc[nH]n2)cc1	1857703188	MILQNRSDAXSODM-CQSZACIVSA-N	267.332	2.915	0	50	CFAA	
CCc1cc(N2CCO[C@H](c3ccco3)C2)nc(C)n1	302074404	GISUYFVYCXUHQE-AWEZNQCLSA-N	273.336	2.518	0	50	CFAA	
COCc1ccc(-c2nc(-c3ccccn3)no2)cc1	109499690	FCLSOOKKBMDKDE-UHFFFAOYSA-N	267.288	2.945	0	50	CFAA	
Cc1noc([C@@H](NCc2occc2C)C2CCOCC2)n1	328619314	FSLIXAVSLCEEJF-AWEZNQCLSA-N	291.351	2.537	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1	6667032	NJRONXOELMBCSE-CQSZACIVSA-N	291.347	2.598	0	50	CFAA	in-vitro
C[C@H](C(=O)N1CCC[C@@H]1CO)c1cc2ccccc2o1	154059004	BVHYWVCZGQUDJO-WCQYABFASA-N	273.332	2.520	0	50	CFAA	
NC(=O)[C@@H]1CCCN(Cc2ccc3ccccc3c2)C1	216263	FVNDYMXSBAPSHU-MRXNPFEDSA-N	268.360	2.537	0	50	CFAA	
CCc1csc(NC(=O)CNc2ccccc2)n1	170677616	OUDOWAGGYOOYQC-UHFFFAOYSA-N	261.350	2.756	0	50	CFAA	
Cc1nc([C@@H](C)NCc2c(Cl)cncc2Cl)n[nH]1	894779208	WQRPKRQBMOCUPA-ZCFIWIBFSA-N	286.166	2.666	0	50	CFAA	
OCc1ccccc1-c1cnc2c(F)cccc2n1	2325827531	JADHJRSNHYQADG-UHFFFAOYSA-N	254.264	2.928	0	50	CFAA	
CC(C)(C)c1cc2ncc(C(=O)c3ccccc3O)cn2n1	4099969	HYZSYKLYCPRSSX-UHFFFAOYSA-N	295.342	2.963	0	50	CFAA	
O[C@H]1c2ccccc2C[C@@H]1NCc1nccc2c1CCCC2	898384970	AMWZEFIALFQFJP-HKUYNNGSSA-N	294.398	2.708	0	50	CFAA	
CC(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1	125450	FBFFSUCSLKYKLH-UHFFFAOYSA-N	283.283	2.840	0	50	CFAA	
COC[C@H](C)NCc1ccc(Br)cc1	228085	ANRZOKKUGCVPCU-VIFPVBQESA-N	258.159	2.574	0	50	CFAA	
COc1ccc(C(=O)NCc2ccccc2C)cc1OC	289700	SPYQBBJOEIKNDJ-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CC(C)(C)Nc1nc(Cl)nc(NCc2cccnc2)n1	290760	MABHKTUINMSURZ-UHFFFAOYSA-N	292.774	2.743	0	50	CFAA	
O=C(NC(=S)N1CCc2ccccc21)c1ccccc1	358828	CWKUDCDGYDYINY-UHFFFAOYSA-N	282.368	2.764	0	50	CFAA	
O=C(NCC(=O)n1ccc2ccccc21)c1ccccc1	393069	UZGJCGZCQCMKBW-UHFFFAOYSA-N	278.311	2.712	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)COc1ccc(F)cc1	459971	PHXILDKFLAXNJL-LLVKDONJSA-N	251.301	2.606	0	50	CFAA	
COc1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1	2582964	JBXGOBGRVPAQEQ-UHFFFAOYSA-N	267.281	2.740	0	50	CFAA	
O=c1[nH]c2ccccc2nc1C(F)(F)C(F)(F)F	3832706	OGIPRRXQYMYUMA-UHFFFAOYSA-N	264.153	2.577	0	50	CFAA	
Cc1ccc(-n2ccc3nc4c(c(N)c3c2=O)CCC4)cc1	4007350	STQYEPQJZWCESQ-UHFFFAOYSA-N	291.354	2.765	0	50	CFAA	
CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1	6701651	CMWLQDMOIHDPKK-UHFFFAOYSA-N	286.331	2.948	0	50	CFAA	
O=C(NCc1ccccc1)[C@H]1CC(c2ccccc2F)=NO1	6738467	BBLBTDRFAASEPE-MRXNPFEDSA-N	298.317	2.635	0	50	CFAA	
COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)c1	6741532	DOEOIZBXJWSZEA-LLVKDONJSA-N	299.326	2.915	0	50	CFAA	
Fc1nc(F)c(F)c(Nc2cnn(CC(F)F)c2)c1F	225466703	LCLQVTPIWGKCHG-UHFFFAOYSA-N	296.174	2.843	0	50	CFAA	
C[C@H](Oc1cnc2ccccc2c1)C(=O)N[C@H]1C[C@@H]1C	349543180	GISWOZUISUEQRD-PGUXBMHVSA-N	270.332	2.527	0	50	CFAA	
Cc1nc2sccn2c1C(=O)N1CCOc2ccccc21	20998735	KYMNTDJGKYHRCV-UHFFFAOYSA-N	299.355	2.743	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CNC(=O)c2ccccc2C)c1	20252635	ZDYZXXDSSRINRU-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
Cc1ccc(F)cc1CNCCC(=O)N1CCC[C@@H](C)C1	65385657	FCCMTYFADMTITB-CYBMUJFWSA-N	292.398	2.872	0	50	CFAA	
CN(C[C@@H]1CCOC1)[C@H]1CCCN(c2ccccc2)C1	252477096	HZKFRGIQKXTRFS-RDJZCZTQSA-N	274.408	2.624	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(c2c[nH]c3ncccc23)CC1	252507527	WNYWZRKPOJWMAV-AWEZNQCLSA-N	287.363	2.606	0	50	CFAA	
COc1ccc(C(=O)c2cnc(C(C)C)n2C)cc1	239159	MDLMOSQGQMAPDX-UHFFFAOYSA-N	258.321	2.783	0	50	CFAA	
CN(C)C(=O)CCc1cccc(NC(=O)C(C)(C)C)c1	30766107	YYBRAWRRODDDIX-UHFFFAOYSA-N	276.380	2.692	0	50	CFAA	
C[C@H](C(=O)N1CC[C@@H](CN2CCCC2)C1)c1ccccc1	125830285	DWGZOULLMSVZED-HOTGVXAUSA-N	286.419	2.734	0	50	CFAA	
Cc1ccccc1OC1CCN(C[C@@H]2CCOC2)CC1	72410764	SGIVLGIXRYEJEE-HNNXBMFYSA-N	275.392	2.875	0	50	CFAA	
CCCc1ccc(CN2CCN(C3CCOCC3)CC2)o1	216391296	KJRCFGNIQPMLNG-UHFFFAOYSA-N	292.423	2.529	0	50	CFAA	
Cc1noc(CCC(=O)N2CC3(CCCC3)[C@@H]2C(C)C)n1	333567932	XMUPRLOLKLXWBQ-HNNXBMFYSA-N	291.395	2.738	0	50	CFAA	
O=C(Nc1ccnnc1)N1CC2(CCC2)c2ccccc21	333693904	CJIWBPRWQQZRSJ-UHFFFAOYSA-N	280.331	2.950	0	50	CFAA	
C[C@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1	71754932	DESUQHXZKOTJPQ-HNNXBMFYSA-N	287.403	2.993	0	50	CFAA	
CCCNC(=O)c1ccc(-c2ccnc3c2ccn3C)o1	72174166	VNTCUZHZPCCHDI-UHFFFAOYSA-N	283.331	2.973	0	50	CFAA	
Cc1csc(CCCC(=O)NCc2ccco2)n1	240555668	GXBXAKSPUXAZTK-UHFFFAOYSA-N	264.350	2.684	0	50	CFAA	
Cc1cccc2c1cc(C(=O)NCC[C@@H]1CCOC1)n2C	426624787	QQJHJWMYYIQDFF-CYBMUJFWSA-N	286.375	2.643	0	50	CFAA	
COC(=O)CSc1cc(Br)ccc1C=O	82612668	XPVSTFAUSXIUNT-UHFFFAOYSA-N	289.150	2.527	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2cccc(Cl)c2F)C[C@@H]1N	91390847	NRPGUKYYKBMHPQ-CABZTGNLSA-N	284.762	2.679	0	50	CFAA	
O=C(O)[C@H]1CC(=O)N(Cc2ccccc2)C12CCCCC2	334162477	UYRKRRJEQQAEPF-CQSZACIVSA-N	287.359	2.823	0	50	CFAA	
O=C(NCCc1ccc2ccccc2c1)[C@H]1CCCCN1	237898776	XHUWCKMARRCJPR-QGZVFWFLSA-N	282.387	2.641	0	50	CFAA	
CNCc1cccc(NC(=O)C[C@@H]2CSCCS2)c1	296829280	BABQHWBHQNDSLL-CYBMUJFWSA-N	296.461	2.583	0	50	CFAA	
O=C(O)[C@H](O)c1cc(Cl)c(Cl)c(OC(F)F)c1	263625158	XGKIXXMLRLHKRC-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
Cc1ccncc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1	358427140	UVHHJDUKIJJSBD-UHFFFAOYSA-N	297.358	2.781	0	50	CFAA	
Cc1ccc(NCCCNC(=O)C[C@@H]2C=CCC2)nc1	265637295	UUEDECHQJMDZJJ-CQSZACIVSA-N	273.380	2.665	0	50	CFAA	
CC(F)(F)COc1c(Br)cccc1CN	585662092	BULGXUDTJXXUPE-UHFFFAOYSA-N	280.112	2.942	0	50	CFAA	
COc1ccnc(C(=O)NC2(c3ccccc3C)CC2)c1	584887276	PTCHTOPTDBEQOE-UHFFFAOYSA-N	282.343	2.818	0	50	CFAA	
C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@]1(C)CCNC1	269213398	IUAIFQMJLHDHSC-HACGYAERSA-N	290.382	2.530	0	50	CFAA	
Cc1csc([C@H]2CCN(c3cnnc(O)c3Cl)C2)n1	872733770	LYSKQXRVAYKIMB-QMMMGPOBSA-N	296.783	2.594	0	50	CFAA	
Cc1cnccc1[C@H](C)NCC(C)(C)C1(O)CCOCC1	1875284815	OGKATVRBPDBDRQ-AWEZNQCLSA-N	292.423	2.608	0	50	CFAA	
N[C@H]1C[C@@H](CC(=O)N2CC3(CCCC3)c3ccccc32)C1	1875316116	VYEFLRIVNBEVOS-OKILXGFUSA-N	284.403	2.972	0	50	CFAA	
CCC1=NO[C@@H](C(=O)Nc2ccc3scnc3c2)C1	952973327	SBNVMBMDYWLSAW-LLVKDONJSA-N	275.333	2.790	0	50	CFAA	
C[C@@H]1CCc2n[nH]cc2[C@H]1C(=O)N(C)OCc1ccccc1	879258074	SDOMZQXGYJETQQ-WBMJQRKESA-N	299.374	2.666	0	50	CFAA	
Cc1nocc1[C@H](C)NCCn1c(C)nc2ccccc21	888098680	NXLINQRWVWBRHW-NSHDSACASA-N	284.363	2.992	0	50	CFAA	
COc1ncccc1NC(=O)[C@@H](F)[C@@H](C)C(F)(F)F	1775999901	XSGGVHDNFXQJRJ-SVRRBLITSA-N	280.221	2.565	0	50	CFAA	
Cc1scc(C(=O)N2CC(OC(C)C)C2)c1C	630072733	YIOLVQYQSLEJRB-UHFFFAOYSA-N	253.367	2.614	0	50	CFAA	
c1cc(CN2CCCNCC2)cc(-c2ccncc2)c1	170082852	MPYJKRXYWYRFPI-UHFFFAOYSA-N	267.376	2.544	0	50	CFAA	
C[C@H](O)CN1CCN(CC[C@H](C)c2ccccc2)[C@H](C)C1	408515553	BRLQJCNQEKRTJM-BBWFWOEESA-N	290.451	2.567	0	50	CFAA	
CC(=O)N1CCC[C@@H]1C1CCN(Cc2ccccc2)CC1	170598196	DFPZNLVHLIGIRU-GOSISDBHSA-N	286.419	2.910	0	50	CFAA	
CN(C)C1CCC(NC[C@@H](CCO)c2ccccc2)CC1	170609061	KDHOJAMGKWWOQU-WWDZGPRUSA-N	290.451	2.615	0	50	CFAA	
CO[C@@H]1CN(C(=O)CSCCC(C)C)CC[C@H]1C	187944194	XSSAWHKLFUPBLA-CHWSQXEVSA-N	273.442	2.649	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCN[C@H](C)C2)c(C)s1	188457006	AOINABWILFHNND-LLVKDONJSA-N	280.437	2.508	0	50	CFAA	
O=C(O)c1ccc(-c2cccc(CO[C@H]3CCOC3)c2)cn1	581736945	PNZZEUPHYTVRGQ-HNNXBMFYSA-N	299.326	2.752	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)NCc2cc3n(n2)CCC3)CC(C)(C)C1	585130796	CGNJPPIXOHNENS-QWHCGFSZSA-N	289.423	2.908	0	50	CFAA	
Cc1ncc([C@@H](C)NCc2c3c(nn2C)CCCC3)s1	643321636	DMLKFRSDOZUGRI-SNVBAGLBSA-N	290.436	2.915	0	50	CFAA	
C[C@@H](Cc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C	196917990	SYMLTGRGBZURCN-JTQLQIEISA-N	279.336	2.841	0	50	CFAA	
Cc1ncc(Cl)c(N2CC(N3CCCC[C@@H]3C)C2)n1	1704312720	XLKNPKVNKSEICS-JTQLQIEISA-N	280.803	2.501	0	50	CFAA	
COc1ccccc1CCCNc1ncc(F)c(OC)n1	1704327751	FVXXRQMWECGGQO-UHFFFAOYSA-N	291.326	2.678	0	50	CFAA	
Cc1ccnc(-c2noc(CN[C@H](C)c3ccoc3)n2)c1	1615044551	KAJPEXNJXHXWTQ-LLVKDONJSA-N	284.319	2.884	0	50	CFAA	
Cc1cc(N2C[C@H]3C[C@H](O)[C@H]3C2)c2cc(F)cc(F)c2n1	1772815484	SIHLCJWPUANLHT-LYSGOOTNSA-N	290.313	2.638	0	50	CFAA	
Cc1ncc(Cl)c(NCc2c(C)noc2C)n1	1772706827	NCSFQHZVHOSLSQ-UHFFFAOYSA-N	252.705	2.655	0	50	CFAA	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1F	12042344	DPLOVLUYGGXPSJ-UHFFFAOYSA-N	279.336	2.613	0	50	CFAA	
Cc1cc(S[C@@H](C)C(=O)Nc2nc(C)cs2)ncn1	16622511	JSBBAGMQNXIAAJ-VIFPVBQESA-N	294.405	2.669	0	50	CFAA	
COCCCNC(=O)/C=C/c1ccc(Br)cc1	2750122	FZEIIQRZRJIXEX-VMPITWQZSA-N	298.180	2.615	0	50	CFAA	
Cc1cccnc1CN1C[C@@](C)(CO)Oc2ccccc21	640051854	GZILLYNTPYKONJ-KRWDZBQOSA-N	284.359	2.540	0	50	CFAA	
Cc1c(C(=O)N2CC[C@H](C(=O)O)C2)oc2c(C)cccc12	237752560	UWZLKFWPKSQCFI-NSHDSACASA-N	287.315	2.596	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@H](O)CN1CCCC1)C2	244794608	QQBJUDBLFGXHQW-IVSAIRAKSA-N	281.440	2.675	0	50	CFAA	
Cc1csc2ncnc(NC[C@H](C(=O)O)C3CCC3)c12	662903018	SLJUVDKDQOYTRW-JTQLQIEISA-N	291.376	2.913	0	50	CFAA	
Clc1ccc2[nH]nc(I)c2c1	14983414	ZPFBQBOZEDHSGM-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
OCc1ccc(Oc2ncc(Br)cn2)cc1	16678740	XWZWLZHGGKKQPU-UHFFFAOYSA-N	281.109	2.524	0	50	CFAA	in-vitro
COc1cc(/C=C2\SC(=S)N=C2O)cc(OC)c1O	17024263	PCIQZJDFKLRXIO-UITAMQMPSA-N	297.357	2.739	0	50	CFAA	in-vitro
CCNc1cnc(-c2noc(CC3CC(F)(F)C3)n2)cn1	351121699	WIDUVWYDXUKDMZ-UHFFFAOYSA-N	295.293	2.546	0	50	CFAA	
COC[C@H](NC(=O)N[C@H]1CCC[C@H]1C)c1ccc(C)o1	252581800	MNCUAOXVLWEGLM-WXHSDQCUSA-N	280.368	2.763	0	50	CFAA	
CC[C@@H](Sc1ccccc1)C(=O)NN1CCCCC1=O	264630114	BABXPUOWJRVFNV-CYBMUJFWSA-N	292.404	2.601	0	50	CFAA	
CC(=O)Nc1ccc(-c2cccc3[nH]ncc23)c(C)n1	1240314794	DCPAQQKQOQNYFG-UHFFFAOYSA-N	266.304	2.892	0	50	CFAA	
C[C@@H]1CN(CCOc2ccc(Cl)cc2C=O)C[C@@H](C)O1	20652585	YHFJCTBWHDEHGS-VXGBXAGGSA-N	297.782	2.641	0	50	CFAA	
O=C(O)c1ccc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O	43404238	IONGIBCTDUFQKL-UHFFFAOYSA-N	273.332	2.541	0	50	CFAA	
CN(Cc1cccc(C(=O)O)c1)[C@@H]1CCOC(C)(C)C1	97729996	HRRZZEAISHXAEI-CQSZACIVSA-N	277.364	2.774	0	50	CFAA	
Cc1oc(C)c(C(=O)NCc2ccc(C(=O)O)s2)c1C	643429512	PGICKBHPTATWPM-UHFFFAOYSA-N	293.344	2.895	0	50	CFAA	
O=C(O)[C@@H]1c2ccccc2CCN1CC1CC(F)(F)C1	383094316	WMGVRDBQOROWAN-ZDUSSCGKSA-N	281.302	2.716	0	50	CFAA	
Cc1cc(NC(=O)CC[C@@H]2COc3ccccc3O2)no1	615915	GSZSCGSWMFGBPQ-LLVKDONJSA-N	288.303	2.542	0	50	CFAA	
CCOc1nc(NC2CCC3(CC2)C[C@@H]3N)ncc1Cl	2325770873	XYARFRPVAJFHDE-ZQDGQSPWSA-N	296.802	2.601	0	50	CFAA	
C[C@H](NC(=O)c1ccc([C@@H](C)F)cc1)c1cc[nH]n1	2325790122	OUKRSULYNQOVMM-ZJUUUORDSA-N	261.300	2.931	0	50	CFAA	
[O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21	61440	ROSMVKYGUGVMNU-UHFFFAOYSA-N	251.245	2.610	0	50	CFAA	
COc1ccc(CC(=O)N[C@@H]2CCCC[C@H]2C)cc1	312652	NCQHBODHZWAFKO-IUODEOHRSA-N	261.365	2.933	0	50	CFAA	
CCN(CC)S(=O)(=O)c1cc(C(C)C)ccc1OC	384643	UXYPYADOZJHKMQ-UHFFFAOYSA-N	285.409	2.849	0	50	CFAA	
O=C(CCC(=O)c1ccc(F)cc1)Nc1cccnc1	609590	GBCYBYHKONLXLS-UHFFFAOYSA-N	272.279	2.822	0	50	CFAA	
CCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	858788	STRPLFLYAQPVHS-ZETCQYMHSA-N	262.136	2.897	0	50	CFAA	
NC(=O)c1cc(-c2ccc(N)cc2)nc2ccccc12	909590	ZDNWNEUJPGXWSR-UHFFFAOYSA-N	263.300	2.583	0	50	CFAA	
O=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1	2483136	CKVYUNHHSGWDMH-UHFFFAOYSA-N	268.696	2.737	0	50	CFAA	
CC[C@H](C)c1ccc(OCCCCNCCO)cc1	3001110	YEPQNWPLOCWGAJ-AWEZNQCLSA-N	265.397	2.941	0	50	CFAA	
CC1=C[C@H](C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1	4030631	ALNZXRYEMSIDLM-FPMFFAJLSA-N	255.317	2.778	0	50	CFAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2ccncc2)c1	6305655	QBZRNRZOCYUDBM-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2ccc(F)cc2)c1	6860285	VSCSCLBKJAXJHE-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
COc1ccc(-c2noc(CN3C[C@H]4CC[C@H]3C4)n2)cc1	101668306	IXFZTHCWGASYDE-AAEUAGOBSA-N	285.347	2.730	0	50	CFAA	
CCC[C@H](NC(C)=O)c1nc(C2CCCC2)no1	20537829	GWTJVVXFNFMSTJ-NSHDSACASA-N	251.330	2.705	0	50	CFAA	
COC(=O)c1ccc(Br)c(OC(F)F)c1	118577808	KSFBNYJPZAQHMC-UHFFFAOYSA-N	281.052	2.837	0	50	CFAA	
Cc1ccsc1CNC(=O)Cc1nn(C)c2ccccc12	421444642	MVNFJMNVEFZQEZ-UHFFFAOYSA-N	299.399	2.802	0	50	CFAA	
Cc1ccc2[nH]nc(-c3nc(-c4cccnc4)no3)c2c1	20997296	XZWMMMMFRNYBNL-UHFFFAOYSA-N	277.287	2.983	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2cccs2)cc1	20400043	JCKLMRBKFYCCRP-LLVKDONJSA-N	288.372	2.814	0	50	CFAA	
CNC(=O)C[C@@H](C)N(C)Cc1ccc(C(F)(F)F)cc1	65430692	LYYWKHCCXZUXCH-SNVBAGLBSA-N	288.313	2.662	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C2CCCCC2)C1	67801219	MMINECTYWKHJNS-ZDUSSCGKSA-N	296.411	2.692	0	50	CFAA	
Cc1cc(NC(=O)C(C)(C)COCc2ccccc2)[nH]n1	282052629	CRHMMQTXVWJBPD-UHFFFAOYSA-N	287.363	2.900	0	50	CFAA	
C[C@H](Nc1ncnc2sccc12)c1cnn(C)c1	32553424	YSFIDMHENXWJHW-QMMMGPOBSA-N	259.338	2.598	0	50	CFAA	
NNc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1	2508437	ZYGWFTGHRLCDGP-UHFFFAOYSA-N	296.174	2.953	0	50	CFAA	
CC1(C)C[C@H]1C(=O)Nc1ccc2nc(S)[nH]c2c1	121732724	MXONLIVJJXQAGF-QMMMGPOBSA-N	261.350	2.836	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)NCCn1cccc1	153329497	QEHYRFXJOVPHRU-ILXRZTDVSA-N	275.396	2.851	0	50	CFAA	
CC1(NC(=O)c2ccc(NC(=O)C3CC3)cc2)CCC1	125979948	BHZBVWSDAUZGHC-UHFFFAOYSA-N	272.348	2.708	0	50	CFAA	
CCNC(=O)c1ccc(-c2cccc3c2CCNC3)s1	72152915	KRUJOMQWWHHEAF-UHFFFAOYSA-N	286.400	2.811	0	50	CFAA	
O=C(Nc1ccccc1)[C@H]1Cc2cc(F)ccc2O1	126726307	BTGHELIGADIJOF-CQSZACIVSA-N	257.264	2.768	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)Nc2ccc3c(n2)CCC3)c2nccn21	333218438	VJNWCCIHPCBBFA-MFKMUULPSA-N	297.362	2.594	0	50	CFAA	
COc1ccnc(C(=O)N[C@@H](C)c2nc(C)sc2C)c1	219505796	POYMKEBVUXACDR-QMMMGPOBSA-N	291.376	2.655	0	50	CFAA	
O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccnnc1	129255469	FGPNOCDWYGMQER-UHFFFAOYSA-N	290.326	2.715	0	50	CFAA	
O=C(O)C/C(=C/c1ccc2ccccc2c1)C(=O)O	71772471	GVXIMOFRFRNVSO-JYRVWZFOSA-N	256.257	2.783	0	50	CFAA	
O=C(CCC1CCNCC1)Nc1ccc(-n2cccn2)cc1	237971910	CJCSEJFJLCRIME-UHFFFAOYSA-N	298.390	2.591	0	50	CFAA	
CC[C@@H]1CN(C(=O)c2cc3cccnc3[nH]2)CCS1	334823503	ISPWDFPJJZYMKM-LLVKDONJSA-N	275.377	2.531	0	50	CFAA	
CCN(CC)c1nc(-c2ccc(OC)c(F)c2)cc(=N)[nH]1	426640534	RCVREYNULVDOEZ-UHFFFAOYSA-N	290.342	2.550	0	50	CFAA	
CCn1ncnc1-c1ccc(OC)c2nc(C)ccc12	426552110	TWTXENBVCWVNDY-UHFFFAOYSA-N	268.320	2.830	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N[C@H]1CCCc2ccccc21	239164929	NEQJXRWMLMJVQQ-OAGGEKHMSA-N	299.370	2.847	0	50	CFAA	
Cc1c(CN[C@H]2C[C@H](c3ccc(F)cc3)C2)cnn1C	292508366	CYAYXICMGJHDBI-SAZUREKKSA-N	273.355	2.903	0	50	CFAA	
C[C@H]1CCN(CCCS(C)(=O)=O)[C@H]1c1cccc(F)c1	239672830	BVNNASCLUFZTHB-SWLSCSKDSA-N	299.411	2.643	0	50	CFAA	
CCN(Cc1nnc(C(C)C)o1)C[C@H]1CCCCO1	244866579	VYNUAMIVXSJJQU-GFCCVEGCSA-N	267.373	2.584	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(CCCc3cccnc3)C2)n1	244794546	QOUIUYQJWMLCDI-KRWDZBQOSA-N	284.407	2.775	0	50	CFAA	
CCOc1ccccc1-c1c(C)nn(CC(=O)O)c1C	534582605	XWIFJIHUNDQTOO-UHFFFAOYSA-N	274.320	2.650	0	50	CFAA	
CN1CCC2(CCN(C[C@@H]3CCOC(C)(C)C3)CC2)C1	823770036	JOHPZLZKEPIGJC-OAHLLOKOSA-N	280.456	2.609	0	50	CFAA	
Fc1ccccc1[C@H](CNC1CCOCC1)N1CCCC1	584902008	ZFZWESKGHWFWSL-KRWDZBQOSA-N	292.398	2.731	0	50	CFAA	
CCc1cc(CN2CCN(c3cccc(C)c3)CC2)n[nH]1	670450435	BRCMBRIZDAMZRW-UHFFFAOYSA-N	284.407	2.603	0	50	CFAA	
Cc1ncsc1-c1noc(C2CC2)c1C(=O)O	675057830	QJIHFOCMBXNMOM-UHFFFAOYSA-N	250.279	2.682	0	50	CFAA	
Cn1nccc1CN1CCC2(CCc3ccccc32)CC1	670437102	JLFYSQVXQMRKAP-UHFFFAOYSA-N	281.403	2.900	0	50	CFAA	
O=C(Nc1ccc(OC[C@@H]2C[N@]2CC2CC2)cc1)C1CC1	1875380800	AELKWWCYMHNVKM-KXBFYZLASA-N	286.375	2.508	0	50	CFAA	
C=CC(=O)N(Cc1cnn(C)c1C)C1CCC(F)(F)CC1	1875388849	SKICXUURHBXNEO-UHFFFAOYSA-N	297.349	2.821	0	50	CFAA	
Fc1ccc(Cl)cc1OC[C@H]1C[N@@]1CC1CC1	1875378717	JINAORABVKWDEB-BDJLRTHQSA-N	255.720	2.952	0	50	CFAA	
CN(Cc1ccc(C2CC2)cc1)C(=O)c1ccc(O)nc1	1875307486	NKOKPVXSQPCMDO-UHFFFAOYSA-N	282.343	2.937	0	50	CFAA	
Cc1nonc1NC(=O)Cc1ccc(C2CCC2)cc1	1775297894	ICLSBLUZJIKMIO-UHFFFAOYSA-N	271.320	2.827	0	50	CFAA	
C/C=C(\C)C(=O)N(CC(=O)O)Cc1ccccc1Cl	221732529	SRPAFXGKXQOGEG-XCVCLJGOSA-N	281.739	2.719	0	50	CFAA	
c1cncc(O[C@@H]2CCN(c3nc4ccccc4o3)C2)c1	301643220	BYLVEXFLHIPOSG-CYBMUJFWSA-N	281.315	2.881	0	50	CFAA	
C[C@@H](NCc1ccnc(Br)c1)[C@H]1CCCOC1	408518054	SMQIGNWGCCKBTG-PWSUYJOCSA-N	299.212	2.749	0	50	CFAA	
CCc1ncnc(N2CCO[C@H](c3cccs3)C2)c1F	271146633	ZNEAHFMGYOVGDZ-NSHDSACASA-N	293.367	2.818	0	50	CFAA	
COc1ccc2nc(CN3CCC[C@H](OC)C3)sc2c1	186940698	PAYOBARLXLBBTE-LBPRGKRZSA-N	292.404	2.916	0	50	CFAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1NC1CCSCC1	190432374	KESSWEJUJWZVPB-KBPBESRZSA-N	295.452	2.608	0	50	CFAA	
O=C(Nc1ccc2nccnc2c1)c1cccc2cn[nH]c12	194634913	LDACBHWOOOTPTN-UHFFFAOYSA-N	289.298	2.758	0	50	CFAA	
Cc1cccc(OCCN(C)c2ncnc3onc(C)c23)c1	195506711	ISQGLNVXJLZOAE-UHFFFAOYSA-N	298.346	2.750	0	50	CFAA	
CCc1nc(N(C)Cc2cc(-c3ccccc3)no2)no1	1506417280	HYCWRQNJVCSTFO-UHFFFAOYSA-N	284.319	2.923	0	50	CFAA	
CCn1cc(C(=O)N(C)Cc2cccc3cccnc23)cn1	1506396418	GBYZUDCXNNDLSV-UHFFFAOYSA-N	294.358	2.723	0	50	CFAA	
CC(C)Cn1cncc1CNc1ncc(Cl)cn1	1506406926	HOLYXRDEZFHDRJ-UHFFFAOYSA-N	265.748	2.595	0	50	CFAA	
CCc1cc(NCc2ccco2)nc(N2CCCC2)n1	1529181783	PGKRMTLNTWUHDP-UHFFFAOYSA-N	272.352	2.844	0	50	CFAA	
CC(C)[C@H](Nc1ccc(C(F)(F)F)cn1)C(=O)O	4712933	BCFIHQUDURXWQA-VIFPVBQESA-N	262.231	2.622	0	50	CFAA	in-vitro
COc1ccc2ccc(=O)oc2c1CC(=O)C(C)C	5962466	OMOYQLRHKFGVGN-UHFFFAOYSA-N	260.289	2.569	0	50	CFAA	biogenic,in-vitro
CC(C)SCc1nnc2sc(-c3ccccn3)nn12	1775972309	UPXMEBSVSXKZRA-UHFFFAOYSA-N	291.405	2.889	0	50	CFAA	
Cc1ccc2oc(C(=O)NC[C@@H]3CCCO3)c(C)c2c1	11690431	SBQHYQWESNMABN-LBPRGKRZSA-N	273.332	2.958	0	50	CFAA	
Cc1n[nH]cc1C(=O)N1CCO[C@H](CC2CCCCC2)C1	11935070	RBUSSKLCDHHMTL-CQSZACIVSA-N	291.395	2.530	0	50	CFAA	
CCc1nn2c(-c3cc(F)ccc3F)nnc2s1	13682512	JMKQOSQSHWWMLR-UHFFFAOYSA-N	266.276	2.693	0	50	CFAA	
CC[C@@]1(CCC(=O)N[C@@H](C)c2cccs2)CCC(=O)N1	14966358	FPBYVPXQLHPOAA-XHDPSFHLSA-N	294.420	2.764	0	50	CFAA	
CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cccnc1	1857675148	LZNDWADHMVNNRW-ZMSDIMECSA-N	288.391	2.778	0	50	CFAA	
O=C1NC(=O)/C(=C\Nc2ccc(Cl)cc2)S1	5715280	NUNHIRUWRXYQEW-VMPITWQZSA-N	254.698	2.576	0	50	CFAA	
C1CCN2C[C@H](c3noc([C@@H]4C[C@H]4C4CC4)n3)OC[C@H]2C1	333618851	IBMMUQYNBKUOOE-XJFOESAGSA-N	289.379	2.509	0	50	CFAA	
COc1cccc(NC2CCN(C[C@H](O)C(C)C)CC2)c1	374092387	DIVKRTSKZAWUQI-KRWDZBQOSA-N	292.423	2.588	0	50	CFAA	
Cc1ccc(C(N)=O)c(NC(=O)c2ccoc2C2CC2)c1	585090897	XKNDIGPAYVKOAU-UHFFFAOYSA-N	284.315	2.817	0	50	CFAA	
CN1Cc2cc(-c3cncc(C(C)(C)O)c3)ccc2C1=O	1240667682	DFWLDEWZQMETBF-UHFFFAOYSA-N	282.343	2.562	0	50	CFAA	
CCn1ccc(C(=O)Nc2ccc(Br)cc2)n1	6726845	BMZRBYYXULIJLO-UHFFFAOYSA-N	294.152	2.918	0	50	CFAA	
C[C@H](N)[C@@H]1CCCCN1Cc1cc(F)c(F)cc1F	170082865	DXGBJIOFZCMYDV-XPTSAGLGSA-N	272.314	2.806	0	50	CFAA	
C[C@H](CC1CCCCC1)NCCCC(=O)N(C)C	67758845	ADYGRVSQDKAWMX-CYBMUJFWSA-N	254.418	2.803	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cccc(Cl)c3F)C[C@@H]2C1	1800412244	WSDMJOMDZNVRSP-GDNZZTSVSA-N	269.747	2.682	0	50	CFAA	
CCOc1ccc(OCC(=O)Nc2nccs2)cc1	147173	FOGZBSWKBDSQJL-UHFFFAOYSA-N	278.333	2.559	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCC1	250752	SPFKCRXFIXYGRJ-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
CCOC(=O)Cn1c(-c2ccccn2)nc2ccccc21	435123	QABIVCJRNBLXBA-UHFFFAOYSA-N	281.315	2.661	0	50	CFAA	
COC(=O)N1N=C(C2CCCCC2)C[C@@]1(O)C(F)(F)F	609453	APDJUBDCWSXIFG-LLVKDONJSA-N	294.273	2.646	0	50	CFAA	
CCCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1	2828521	FMFFBYHQSXYAQR-UHFFFAOYSA-N	293.392	2.648	0	50	CFAA	
CC(C)NC[C@H](O)COc1ccc(C(C)C)cc1	3683902	JSASUZMVCVIJBP-AWEZNQCLSA-N	251.370	2.548	0	50	CFAA	
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2	3795819	CPZBLNMUGSZIPR-NVXWUHKLSA-N	296.414	2.657	0	50	CFAA	biogenic,fda
C[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1nnc2ccccn12	225431811	URVDEWHSCCYIQQ-RFGFWPKPSA-N	298.390	2.733	0	50	CFAA	
O=c1c2ccccc2nc2n1CCCN2Cc1ccccc1	8765119	WQHQUIOXAJNRNO-UHFFFAOYSA-N	291.354	2.807	0	50	CFAA	biogenic
CO[C@@H]1CCN(C(=O)CO[C@@H]2CCC[C@H](C)C2)[C@H](C)C1	225657422	JDBDFAXIRXLVEW-GBJTYRQASA-N	283.412	2.608	0	50	CFAA	
COCC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C	55568699	ODPXJVMZQGFCSC-UHFFFAOYSA-N	291.376	2.763	0	50	CFAA	
CCOc1cccc(OCCCCN2CCOCC2)c1	20118417	KOCYLICANYDXIN-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
Fc1cc(F)c(O[C@@]23CCCN(CC2)C3)c(F)c1	67691131	FIYCOXBMRUCZOA-ZDUSSCGKSA-N	257.255	2.721	0	50	CFAA	
COc1ccc2c(c1)C[C@H](NCCNc1cccnc1)CC2	67880050	ZFGWKXLKKHYKTE-MRXNPFEDSA-N	297.402	2.649	0	50	CFAA	
O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12	14457	YGKPIROTKVQCCU-UHFFFAOYSA-N	272.348	2.811	0	50	CFAA	biogenic,in-vivo
O=C(O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1	392314	QWFRRFLKWRIKSZ-UHFFFAOYSA-N	296.322	2.969	0	50	CFAA	biogenic
CCCCN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1ccccc1	4085406	KHXCQUSPYYEVLX-ZFWWWQNUSA-N	275.348	2.851	0	50	CFAA	
CN(CC(=O)Nc1cccc2ccccc12)c1ccn(C)n1	360969154	PUJYLFPKWQDGCV-UHFFFAOYSA-N	294.358	2.648	0	50	CFAA	
C[C@H](NC(=O)c1cc(O)c2ccccc2n1)c1cccnc1	253630210	SAOKYFDUKNRGAO-NSHDSACASA-N	293.326	2.826	0	50	CFAA	
CC(C)(C)NC(=O)CN1CCC(C)(c2ccccc2)CC1	153860811	PLCAVKIHQSVRPM-UHFFFAOYSA-N	288.435	2.955	0	50	CFAA	
C[C@H](N)[C@H]1CCCN(C(=O)/C=C/c2c(F)cccc2F)C1	156266543	FRQKZLZFAIIUGA-BRQSLIGTSA-N	294.345	2.564	0	50	CFAA	
COCC(=O)N1CCC[C@H](CCc2ccccc2C)C1	39420771	HVGFJNLUCULOON-OAHLLOKOSA-N	275.392	2.813	0	50	CFAA	
CC(C)N(C(=O)c1cccc(OCC(=O)O)c1)C1CCC1	262047628	BIMJAXGZNSPKOE-UHFFFAOYSA-N	291.347	2.553	0	50	CFAA	
CC(C)CC(C)(C)C(=O)N1CC[C@H]([C@H]2CCOC2)C1	374398645	KLUIVGZXZDFMCA-KBPBESRZSA-N	267.413	2.944	0	50	CFAA	
C1=CC[C@H](CN2CCCN(Cc3ccncc3)CC2)CC1	72428107	GGTOXXREXJINNM-KRWDZBQOSA-N	285.435	2.946	0	50	CFAA	
Nc1cnc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)cn1	72151457	CTGGFJQFAYQNIV-AWEZNQCLSA-N	298.390	2.506	0	50	CFAA	
O=C(Nc1nnc([C@@H]2CCCO2)s1)c1ccc(F)cc1	36354359	IMRDVUKUKDHTET-JTQLQIEISA-N	293.323	2.781	0	50	CFAA	
CC1(C)CCC[C@H]1NC(=O)c1ccc2c(c1)OCO2	174951799	MERJAHUYIMPIAK-CYBMUJFWSA-N	261.321	2.724	0	50	CFAA	
c1cc(-c2nc3ccccc3[nH]2)cc(-n2cnnc2)c1	45887827	PPVYSIIIYDOYOR-UHFFFAOYSA-N	261.288	2.811	0	50	CFAA	
C[S@@](=O)c1cccc(NC(=O)c2c(O)cccc2F)c1	225398240	AIXDOTYYKZTWRJ-HXUWFJFHSA-N	293.319	2.521	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)c1ccc2ccccc2n1	223953541	XKZMSIUAHXUQSN-UHFFFAOYSA-N	280.331	2.539	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1	133497699	LFYWWBKHYBEJRQ-MMQHEFTJSA-N	278.783	2.564	0	50	CFAA	
CCNCc1cccc(NC(=O)c2cc(C3CC3)on2)c1	178431557	VOENICASYXTAPV-UHFFFAOYSA-N	285.347	2.914	0	50	CFAA	
O=C(Nc1cnccn1)c1cc(Br)cs1	225611853	HXBOMHSMAOBFRX-UHFFFAOYSA-N	284.138	2.553	0	50	CFAA	
Cc1nc([C@@H]2CCOC2)cc(=NCC2CCCCC2)[nH]1	426728218	HIKQJJCIZNHPND-CQSZACIVSA-N	275.396	2.703	0	50	CFAA	
O=C(Nc1ccc(N2CCCC2=O)cn1)[C@H]1CC12CCCC2	532944420	MLCRTZBWFVWTHQ-CYBMUJFWSA-N	299.374	2.727	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)c1ccc(C(=O)O)s1)CC2	237851827	XANAWNYQWJQVDT-UHFFFAOYSA-N	287.340	2.958	0	50	CFAA	
CCNc1ncc(C(=O)N[C@H](C)c2ccc(F)cc2)cn1	91847835	GKGZLZOFMLDGHW-SNVBAGLBSA-N	288.326	2.539	0	50	CFAA	
CCCCn1cc(C(=O)NCC2(OC)CCCC2)c(C)n1	295472833	YNCZXCARSBOCHQ-UHFFFAOYSA-N	293.411	2.681	0	50	CFAA	
O[C@H]1CCN(c2ccnc(/C=C/C3CCCCC3)n2)C1	97711571	LRDCCNBDTBPCHY-UZYOAWRESA-N	273.380	2.641	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC2(CCCN2)CC1	95936786	XAEFKYQUBLXRKM-UHFFFAOYSA-N	274.364	2.541	0	50	CFAA	
C[C@@H]1[C@@H](OC[C@H](O)CN2CCCCC2)[C@H]2CC[C@H]1C2(C)C	247945006	HVENXCQNRKYRAE-MZBWOGCUSA-N	295.467	2.921	0	50	CFAA	
c1ccc(CC[C@H]2CCCCN2CCc2cn[nH]c2)nc1	244900047	ZVDPURHPBDKLOA-QGZVFWFLSA-N	284.407	2.835	0	50	CFAA	
FC(F)Oc1cccc(-c2noc(COCC3CC3)n2)n1	624689256	XBNOQJXDJMAOPC-UHFFFAOYSA-N	297.261	2.660	0	50	CFAA	
CC(=O)n1cc(C=O)c2cc(Br)ccc21	336684	BJIOZNGHZOHWDN-UHFFFAOYSA-N	266.094	2.876	0	50	CFAA	
CC1=C(CCN2CCO[C@@H](C(=O)O)C2)C(C)(C)CCC1	534659587	JSPSCZPUJJHILR-CQSZACIVSA-N	281.396	2.689	0	50	CFAA	
COc1ccc(NC(=O)[C@H](C(C)C)n2cccc2)cn1	575443078	FFFSLWRULUWNCJ-AWEZNQCLSA-N	273.336	2.728	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNC(=O)c3c[nH]c(=N)s3)[C@@H]1C2	584891140	HZJWWTQGFATPBY-QWRGUYRKSA-N	291.420	2.668	0	50	CFAA	
O=C(N[C@@H](Cn1ccnc1)c1ccccc1)C1CCCC1	584891135	BXURZFHRMPHSMN-INIZCTEOSA-N	283.375	2.931	0	50	CFAA	
O=C(NC[C@@H](c1cccnc1)N1CCCCC1)c1ccoc1	670461228	GUWCYIPCPOLAKQ-INIZCTEOSA-N	299.374	2.632	0	50	CFAA	
CCc1nc(CNc2cc(CC(C)C)ncn2)co1	865858377	CXGYPJSEYMMEKH-UHFFFAOYSA-N	260.341	2.838	0	50	CFAA	
Cc1cnccc1[C@H](C)NCc1ncnn1C(C)(C)C	1875285430	NEMSGUQCOUFLIP-LBPRGKRZSA-N	273.384	2.587	0	50	CFAA	
CCc1nc(COC(=O)[C@@H]2CC3(CCC3)CO2)cs1	1875299272	FZWCEOLRPPXYJD-NSHDSACASA-N	281.377	2.708	0	50	CFAA	
COc1cc(C)ccc1CN(C=O)Cc1ccc(C)nc1	1875326075	ZERFDTZRJAGRNI-UHFFFAOYSA-N	284.359	2.866	0	50	CFAA	
CCCCN(CCCC)C(=O)C1=C(C)OCCO1	952983988	YMLNOZDNVUDCSA-UHFFFAOYSA-N	255.358	2.694	0	50	CFAA	
CCC(CC)Nc1ccc2nnc(-c3ccccn3)n2n1	891425976	GFPCRVCWRRZACA-UHFFFAOYSA-N	282.351	2.787	0	50	CFAA	
O=C(N[C@H](C(F)F)C1CC1)c1ncc2ccccc2c1O	888092949	QDLHFCQKCKZMAR-NSHDSACASA-N	292.285	2.714	0	50	CFAA	
Clc1cc2c(I)c[nH]c2cn1	44713269	INXXPKHKUUMVKX-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
Cc1noc([C@@H](C)NCc2cn(C)nc2C2CCCC2)n1	893973521	PYSRQTJHNSRHHI-SNVBAGLBSA-N	289.383	2.620	0	50	CFAA	
CCOC(=O)[C@H]1CN(Cc2ccccc2)CCC1(F)F	91692691	QOHOSDXPUXGUNY-CYBMUJFWSA-N	283.318	2.707	0	50	CFAA	in-vitro
Cc1csc2c(=O)n(Cc3ncc(C4CC4)o3)cnc12	278188829	DGSLQTQTLMHWAO-UHFFFAOYSA-N	287.344	2.680	0	50	CFAA	
CCc1nnc(COc2cnc3ccccc3c2)o1	187903649	GEVKSDBJNOQRCB-UHFFFAOYSA-N	255.277	2.759	0	50	CFAA	
CSCC[C@H](NCc1cccc(C)c1C)C(=O)O	170612813	KVQVONQTNMQOBJ-ZDUSSCGKSA-N	267.394	2.599	0	50	CFAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccccc1)C1=COCCC1	190241472	UOEPRRHIMJTVCN-HOCLYGCPSA-N	287.359	2.575	0	50	CFAA	
c1ccc(COCCN2CCC3(CCNCC3)CC2)cc1	72159378	GQGRPBVEQBSIGU-UHFFFAOYSA-N	288.435	2.669	0	50	CFAA	
C[C@@H]1CC(=O)CC[C@H]1C(=O)OCc1cccc2c[nH]nc12	763016043	WUWTVRVVCBOETR-QMTHXVAHSA-N	286.331	2.611	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1cccc(Cl)c1Cl	96623	RUGLHUNECPZYDF-SNAWJCMRSA-N	260.076	2.573	0	50	CFAA	
Cc1cc(NC(=O)Cc2ccncc2)n([C@@H](C)C2CC2)n1	1529189554	RHJVLKQDSFWEPB-LBPRGKRZSA-N	284.363	2.739	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@H](O)CO[C@H]2CCC[C@H]2C)C1	222488167	YNHPVKYUSWWEAF-LEOABGAYSA-N	269.429	2.530	0	50	CFAA	
O[C@@H]1CCCC[C@H]1CNc1nc(C(F)(F)F)ns1	228780432	KKQUOSQMMRMYSB-NKWVEPMBSA-N	281.303	2.520	0	50	CFAA	
COc1cc2cnccc2cc1I	143950488	VWNBYMCAENDETE-UHFFFAOYSA-N	285.084	2.848	0	50	CFAA	
COc1cccc([C@@H](CC(=O)O)NC(=O)c2ccccc2)c1	5059712	CXABBTRWNYRLHV-OAHLLOKOSA-N	299.326	2.641	0	50	CFAA	
O=C(c1cccs1)N1CCO[C@@H](Cc2ccccc2)C1	11840870	BWPZFTWXGSFLSR-AWEZNQCLSA-N	287.384	2.832	0	50	CFAA	
COC(=O)c1ccc(NC(=S)NCc2ccco2)cc1	13520021	OOMIHNAETUSJKF-UHFFFAOYSA-N	290.344	2.553	0	50	CFAA	
COC(=O)CNC(=O)N1CCCCC[C@H]1c1cccs1	15867164	LYSRYJGCJRHOIB-NSHDSACASA-N	296.392	2.548	0	50	CFAA	
Cc1cc(O)nc(SCc2nc3ccccc3[nH]2)n1	16035532	XXAZQYMGXNPPIO-UHFFFAOYSA-N	272.333	2.659	0	50	CFAA	
CCCOc1cccc(OCCN2C[C@H](C)O[C@H](C)C2)c1	16488548	FXFXRIWWKCDPEW-GASCZTMLSA-N	293.407	2.963	0	50	CFAA	
COc1ccccc1NS(=O)(=O)Cc1ccccc1F	16579458	GWBBLNVXMQHLFH-UHFFFAOYSA-N	295.335	2.776	0	50	CFAA	
CCOc1ccc(CNC[C@@H]2CCCN2CC)cc1	19871915	FGZGKHUZFAYJGU-HNNXBMFYSA-N	262.397	2.659	0	50	CFAA	
OCCC[C@@H]1Nc2ccc(Cl)cc2[C@H]2OCC[C@H]12	201857601	CHIXKFISMKLHHP-OSMZGAPFSA-N	267.756	2.984	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N2CC[C@H]2c2ccc(F)cc2)o1	1857685404	VKNIECSRNXJNRI-AWEZNQCLSA-N	287.290	2.675	0	50	CFAA	
C[C@@H](c1ccncn1)N(C)C(=O)c1cccc2c1NCCC2	1857702756	BTXMOTLRLHVHTR-LBPRGKRZSA-N	296.374	2.668	0	50	CFAA	
CC[C@@H](CO)n1ccnc1-c1ccc2c(ccn2C)c1	1857729232	AWVKIBMKNJEPGY-AWEZNQCLSA-N	269.348	2.985	0	50	CFAA	
COC[C@@H](C)C(=O)Nc1ccc2sc(C(=O)O)cc2c1	237160207	WXLRRBNGLLSBJM-MRVPVSSYSA-N	293.344	2.821	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)[C@H]1C[C@H]1C1CC1	246963143	IEPUEBXIBRSMES-IHRRRGAJSA-N	273.380	2.736	0	50	CFAA	
Cc1ccc2c(c1)CCN2C(=O)c1cnn2c1C[C@H](C)CC2	843573154	WUTHCAUAEBPZJX-CYBMUJFWSA-N	295.386	2.977	0	50	CFAA	
Cc1ccc(S(=O)(=O)[N@@]2C[C@H]2c2ccccc2)cc1	1857775687	KUWCTOOXSUPLAW-HOTGVXAUSA-N	273.357	2.741	0	50	CFAA	
COC(=O)CCCCN(C)[C@H]1CCc2ccccc21	225519508	HOSZLPBVIHSVMG-HNNXBMFYSA-N	261.365	2.949	0	50	CFAA	
O=C(Nc1cnccn1)c1ccc(F)cc1Cl	6725442	IZROBENPNYBZAC-UHFFFAOYSA-N	251.648	2.521	0	50	CFAA	
COc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1	16676939	GCYXZDYDVKNFFP-TXEJJXNPSA-N	283.393	2.647	0	50	CFAA	
O=C(Nc1ccccc1O)[C@]1(Cl)CC12CCC2	2325815795	LXKVAFWWBWAPJZ-CYBMUJFWSA-N	251.713	2.882	0	50	CFAA	
O=C(NC(=S)NCCc1ccccc1)c1ccccc1	63542	WTHFYGYKFAIQEO-UHFFFAOYSA-N	284.384	2.534	0	50	CFAA	
COCc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1	476165	RZNHTWCFUKKAFN-UHFFFAOYSA-N	297.767	2.519	0	50	CFAA	
Cc1nn(C[C@@H](O)c2ccccc2)c(C)c1Br	619184	DPYFTYOPWZKDGY-GFCCVEGCSA-N	295.180	2.996	0	50	CFAA	
CCCN1Cc2nnc(-c3cccc(C)c3)n2[C@@H](C)C1=O	2356146539	KMKWLERLQJSGMN-LBPRGKRZSA-N	284.363	2.567	0	50	CFAA	
CCN(CC)C(=O)C(=O)Nc1ccc(C(C)C)cc1	2838574	MAASUHIYANOGTF-UHFFFAOYSA-N	262.353	2.617	0	50	CFAA	
CN(CCOC(=O)c1ccc(F)cc1)C(C)(C)C	2971253	BBFABUVBBRAVSE-UHFFFAOYSA-N	253.317	2.713	0	50	CFAA	
CC[C@H](CO)Nc1c2ccccc2nc2n[nH]c(C)c12	6294605	AZTQHENDBGVFJJ-SNVBAGLBSA-N	270.336	2.602	0	50	CFAA	
C[C@@H]1CCCN(CCCOc2cccc(C=O)c2)C1	6701182	KUVCDVPQSDZEOX-CQSZACIVSA-N	261.365	3.000	0	50	CFAA	
Cc1cccc(C)c1NC(=O)CN1CCC(C)CC1	6703970	SNCYBWOFZADRNM-UHFFFAOYSA-N	260.381	2.974	0	50	CFAA	
CCN(CCC(=O)N(C)OC)Cc1ccccc1Cl	225675749	XNNFBMNVGWZCQW-UHFFFAOYSA-N	284.787	2.572	0	50	CFAA	
CC(C)(C)NC(=O)C1CCC(C(=O)NC(C)(C)C)CC1	8556434	MCCVTJXVVWVASJ-UHFFFAOYSA-N	282.428	2.622	0	50	CFAA	
Cc1nc(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nn1C(C)C	55360590	KMNNEOAWADEMHO-AGIUHOORSA-N	289.383	2.501	0	50	CFAA	
COc1ccc(C(=O)N[C@@H](c2nc(C)no2)C(C)C)cc1	112029496	ADTXTCXWMXTTFD-CYBMUJFWSA-N	289.335	2.514	0	50	CFAA	
O=C1CCC(O)(c2ccc(Br)cc2)CC1	108278821	CWNPFDCCDZSCLV-UHFFFAOYSA-N	269.138	2.780	0	50	CFAA	
C[C@@H](Cc1ccc(F)cc1)N1C[C@@H](C)O[C@H](C)C1	23280109	BYUQNZUEIVXXEE-YNEHKIRRSA-N	251.345	2.866	0	50	CFAA	
CNC(=O)[C@@H](C)n1ccnc1-c1ccc(SC)cc1	67489500	VTSMDMVRTWWUGL-SNVBAGLBSA-N	275.377	2.579	0	50	CFAA	
O=S(=O)(Cc1ccc(F)cc1)NCc1ccc(F)cc1	20106558	LCEHAXKRTZXAFN-UHFFFAOYSA-N	297.326	2.584	0	50	CFAA	
c1ccc(-n2nc(C3CC3)nc2-c2ccno2)cc1	65382344	DMMDBRXRKXEKSN-UHFFFAOYSA-N	252.277	2.800	0	50	CFAA	
Brc1ccccc1O[C@H]1CCCNC1	38580771	FAGHCQBPMAMGDL-VIFPVBQESA-N	256.143	2.580	0	50	CFAA	
COc1cc(N(C)Cc2c(C)nn(C(C)C)c2C)ncn1	65396441	SFPYTQUEGCLIKQ-UHFFFAOYSA-N	289.383	2.516	0	50	CFAA	
CC(C)c1cc(C2CCN(Cc3nccn3C)CC2)[nH]n1	67641075	UQMDSKLJWNGFEN-UHFFFAOYSA-N	287.411	2.646	0	50	CFAA	
CCOc1ncccc1C(=O)Nc1cnn(C(C)C)c1	66411850	ZFTCOEMDFXWKTR-UHFFFAOYSA-N	274.324	2.510	0	50	CFAA	
CC(C)N[C@H](c1nc(C(C)C)no1)C1CCOCC1	328617782	DAJSJNUGWREPNF-LBPRGKRZSA-N	267.373	2.659	0	50	CFAA	
CN1Cc2ccccc2[C@@H](NCc2ccc3c[nH]nc3c2)C1	378272917	PYGYPJVPLVIBNY-SFHVURJKSA-N	292.386	2.839	0	50	CFAA	
CC(C)c1nnsc1CN1CCC[C@H](N(C)C)CC1	72125412	FFKQUCWAPYGLGL-LBPRGKRZSA-N	282.457	2.578	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)c1cc2cc(C)ccc2nc1C	237261817	UBURNIALLHQUEV-OAHLLOKOSA-N	297.402	2.676	0	50	CFAA	
O=C(O)[C@@]1(Cc2ccc(F)cc2)CCCN(CC2CC2)C1	71767463	VYBOYJNCTHNLNI-QGZVFWFLSA-N	291.366	2.945	0	50	CFAA	
CCN(C(=O)[C@@H](C)OC)c1ccc(Cl)c(F)c1	240871437	IKOPZAMMWRAYKE-MRVPVSSYSA-N	259.708	2.867	0	50	CFAA	
CC(C)SCCNC(=O)c1cccnc1C(F)(F)F	286876265	ZVDNKIHZXXMKNQ-UHFFFAOYSA-N	292.326	2.972	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccccc2OC2CC2)CC(C)(C)O1	287116412	FTPIVEUPESRKBV-LBPRGKRZSA-N	289.375	2.867	0	50	CFAA	
C[C@H](CCCc1cccnc1)N[C@H](C)Cn1cccn1	453142036	DNOTTYARBDZSSF-HUUCEWRRSA-N	272.396	2.668	0	50	CFAA	
O=C([C@@H]1C[C@H]1C1CCCCC1)N1[C@H]2CC[C@H]1CC(O)C2	239672503	BTMDVWXMEWORKB-DARAHFNDSA-N	277.408	2.717	0	50	CFAA	
C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1cccnc1)OC[C@]32C	137841598	NQOTWEWBZJOSEX-BQDHKBFISA-N	272.348	2.615	0	50	CFAA	
C/C(=C\C(=O)N[C@H](C)C[C@@H](O)c1ccco1)C1CC1	179321285	LFRDQACNZOCYFX-NOTXVMONSA-N	263.337	2.564	0	50	CFAA	
Cc1cccc(NC(=O)N2CCCC[C@@H]2c2nc[nH]n2)c1	179742399	FCDJZYWONLAQLL-CYBMUJFWSA-N	285.351	2.872	0	50	CFAA	
Cn1cccc1CNC1CCN(CC2CCCC2)CC1	161845483	WMIAOMOGKBPDLU-UHFFFAOYSA-N	275.440	2.769	0	50	CFAA	
Cc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CO)cc1	96032150	RPFOVEPSPBKSTC-GJZGRUSLSA-N	291.391	2.938	0	50	CFAA	
CCOC(=O)[C@@H]1CCCc2sc(Br)nc21	95628814	GVFHKLWRMWXOLM-ZCFIWIBFSA-N	290.182	2.889	0	50	CFAA	
Cc1ncncc1C(=O)N[C@H](C)c1cc(F)cc(F)c1	97425659	ZSHPHZUQCNZAFT-MRVPVSSYSA-N	277.274	2.554	0	50	CFAA	
COC(=O)[C@]1(C)CCCN(C(=O)OCc2ccccc2)C1	90513031	OBQNDANRDMXAIE-MRXNPFEDSA-N	291.347	2.598	0	50	CFAA	in-vitro
Cc1cccc(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	239347339	MTBVHISDLLESPF-OJFNHCPVSA-N	293.366	2.861	0	50	CFAA	
O=C(O)[C@H](c1cc(F)cc(Cl)c1)N1CCSCC1	95387075	HCIJFGIUNKXFIV-NSHDSACASA-N	289.759	2.654	0	50	CFAA	
Cc1ccccc1[C@@H](C(=O)N1CCC(F)(F)CC1)N(C)C	95372124	YMGTUWHURRLRLU-AWEZNQCLSA-N	296.361	2.855	0	50	CFAA	
COc1c(C)cc(NC(=O)N2CCSCC2)cc1C	95510340	WBZSKHIOUYXUDT-UHFFFAOYSA-N	280.393	2.893	0	50	CFAA	
C[C@@]1(c2ncnn2-c2ccc3c(c2)CCC3)CCCO1	97775699	LZICTWGGPMJWMM-INIZCTEOSA-N	269.348	2.782	0	50	CFAA	
Fc1cc(Cl)ccc1N1CC[C@H](NCc2cn[nH]c2)C1	623755344	BKFSHXZORNVSLM-LBPRGKRZSA-N	294.761	2.571	0	50	CFAA	
C[C@@H]1CCN([C@H](C)c2ccccn2)C[C@@H]1n1ccnc1	245735390	WPCIPBUKEPRQOK-FMKPAKJESA-N	270.380	2.922	0	50	CFAA	
CCc1cc(CN(C)CCCc2c(C)n[nH]c2C)on1	244594113	DGMUEBIIOGTLEL-UHFFFAOYSA-N	276.384	2.642	0	50	CFAA	
C[C@H](CO)NCC1(c2cccc(F)c2)CCCC1	534632424	XGANMPWLQBJUAS-GFCCVEGCSA-N	251.345	2.608	0	50	CFAA	
CN1CCC[C@H]1C(=O)NCC1(c2ccc(Cl)cc2)CC1	263847868	BQBGDGCZWRZVPF-AWEZNQCLSA-N	292.810	2.582	0	50	CFAA	
CCCC[C@@H](NC(=O)c1ccnnc1)c1cccnc1	822830947	YOXSABZFAUSXSR-CQSZACIVSA-N	270.336	2.533	0	50	CFAA	
CC(C)c1ccc(-n2ncnc2CN2CCCCC2=O)cc1	828263750	BBJMIQCNZJQSKZ-UHFFFAOYSA-N	298.390	2.903	0	50	CFAA	
CCc1nc(C)cn1CC(=O)N1CCCc2ccccc21	865391994	LLFLEJLFZAZPHL-UHFFFAOYSA-N	283.375	2.733	0	50	CFAA	
Cc1nnsc1[C@@H](C)NCc1noc2c1CCCC2	1875284932	WIAXBAOVRNUEGD-MRVPVSSYSA-N	278.381	2.564	0	50	CFAA	
C[C@@H]1N(Cc2cc(O)nc(O)n2)c2ccccc2C1(C)C	1875267301	HTSBIKJZURIMLY-JTQLQIEISA-N	285.347	2.574	0	50	CFAA	
COc1ccc2c(c1)[C@@H](C(=O)Nc1cncnc1C)CCC2	1875276283	VQJOVSZFCMETTF-AWEZNQCLSA-N	297.358	2.852	0	50	CFAA	
FC(F)(F)c1c[nH]ccc1=NCc1nc2c([nH]1)CCCC2	952995266	GULRHEROXLDEMI-UHFFFAOYSA-N	296.296	2.736	0	50	CFAA	
Cc1nccn1Cc1ccc(Cn2ccnc2C)cc1	169375919	WMDWZOFWBUXBRI-UHFFFAOYSA-N	266.348	2.793	0	50	CFAA	
O=C(N[C@@H](C(F)F)C1CC1)c1ncc2ccccc2c1O	888092948	QDLHFCQKCKZMAR-LLVKDONJSA-N	292.285	2.714	0	50	CFAA	
CCc1cnc2[nH]cnc(NCc3ccnc(NC)c3)c1-2	895256012	XGFCFVWJYVGVQD-UHFFFAOYSA-N	282.351	2.521	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]1c1ccc(Br)cc1F	37381119	UUEUTHYNOREMBL-HTQZYQBOSA-N	259.074	2.776	0	50	CFAA	in-vitro
CCN(CC)C(=O)c1cc(N)cc(Br)c1	95494757	DTSXTWHAGKXGFS-UHFFFAOYSA-N	271.158	2.513	0	50	CFAA	in-vitro
Cc1nc(NC(=O)C[C@@H]2CCCCC2(C)C)nn1C	408115758	QJUBXAHVACATGM-NSHDSACASA-N	264.373	2.669	0	50	CFAA	
CC(=O)c1ccc(S(C)(=O)=O)c(N2CC[C@@H](C)[C@@H]2C)c1	222262286	RQLKWLYJANRVGH-MNOVXSKESA-N	295.404	2.527	0	50	CFAA	
CN[C@@H](C)c1cn(-c2ccc(Cl)cc2C)nn1	393862905	OPOCSDPGPNHRCV-VIFPVBQESA-N	250.733	2.510	0	50	CFAA	
C[C@H](c1noc(-c2n[nH]c3c2CCCCC3)n1)n1ccnc1	170609056	PIBDNMQKIZEZIX-SNVBAGLBSA-N	298.350	2.534	0	50	CFAA	
O=C(c1ccc2[nH]cnc2c1)N1CCC([C@@H]2CCCO2)CC1	189812955	FLIBCZNIRQQKMO-INIZCTEOSA-N	299.374	2.594	0	50	CFAA	
Oc1ccc2c(c1)CCN(c1ccncc1F)CC2	641333298	DSGXPCHOZWFDJZ-UHFFFAOYSA-N	258.296	2.532	0	50	CFAA	
C[C@@H](Cc1cccs1)Nc1ccc(C(=O)N(C)C)cn1	83476939	RAUZIKOZPOCMQL-NSHDSACASA-N	289.404	2.888	0	50	CFAA	
COCCCN1CCC(N(C)c2ccccc2)CC1	195189371	OIPOIFZRDAYHOF-UHFFFAOYSA-N	262.397	2.624	0	50	CFAA	
CSC[C@H](C)C(=O)N1CCC(c2ccc(F)cn2)CC1	585131165	NLROTDNIEWSAQE-NSHDSACASA-N	296.411	2.926	0	50	CFAA	
Cc1cc(C)c(C)c(OCCN(C)Cc2ccnn2C)c1	1506416549	HCGIVBZYLCQATO-UHFFFAOYSA-N	287.407	2.856	0	50	CFAA	
CCn1nc(C)nc1-c1cnc2cccc(F)c2c1	1875248958	ANTQNPFFKWPPFH-UHFFFAOYSA-N	256.284	2.961	0	50	CFAA	
CC(=O)c1cc(C)ccc1OC(=O)c1ccncc1	148587	JTEYBJIWRCJYAA-UHFFFAOYSA-N	255.273	2.812	0	50	CFAA	
CCCCC/C=C/C[C@](O)(C(=O)O)C(F)(F)F	3121674	WPKZNXCFXCNOOD-FGEFZZPRSA-N	254.248	2.891	0	50	CFAA	
CCNc1ccc(-c2noc(C3(OCC)CCC3)n2)cn1	1646214314	MKYNYYAKVYYDPC-UHFFFAOYSA-N	288.351	2.979	0	50	CFAA	
CCCOc1cccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1	16602398	CTYAJAUSIKQLHX-CHWSQXEVSA-N	277.364	2.725	0	50	CFAA	
COc1ccc(C)nc1N1CC[C@H](n2nc(C)cc2C)C1	1857672247	DYTCROGUZBDSJS-AWEZNQCLSA-N	286.379	2.663	0	50	CFAA	
CN(C)C(=O)c1cncc(-c2cnc3cccc(F)c3c2)n1	1875250619	RKNVKUFOWYMPFO-UHFFFAOYSA-N	296.305	2.533	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2O[C@@H](C)C[C@@H]2C)cc2n[nH]cc12	407970452	ZXBQRJXHIGMVPC-PKFCDNJMSA-N	273.336	2.623	0	50	CFAA	
COc1ncccc1CN(Cc1nnc(C)o1)C(C)(C)C	225614855	RMZUHPYXFCEAAP-UHFFFAOYSA-N	290.367	2.582	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2c2ccco2)cc1	237980713	VYKYUNLZHZBPGT-ZDUSSCGKSA-N	285.299	2.955	0	50	CFAA	
CCOc1cc(N2CCC(c3ccc(O)cc3)CC2)ncn1	136013708	GQVAHXZVDYIFDM-UHFFFAOYSA-N	299.374	2.965	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C[C@H](O)COCc2ccccc2)C1	5051409	ULKRONYQGUYPJU-INMHGKMJSA-N	277.408	2.542	0	50	CFAA	
CN(C)c1cc(-c2cnc(C3CCOCC3)o2)ccn1	904848396	AZOXUFDYXBTJGY-UHFFFAOYSA-N	273.336	2.697	0	50	CFAA	
COc1cc(NC(=O)C(C)(C)C)ccc1NC(C)=O	401935	LUROMWYQMUSJMZ-UHFFFAOYSA-N	264.325	2.638	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H](N)C2)sc1C	158087772	LTNKDEGMENSFHP-GFCCVEGCSA-N	266.410	2.572	0	50	CFAA	
CCC[C@@H](CNc1nccc(C(C)C)n1)N(C)C	95372701	XBEDDEWUMZRZPZ-LBPRGKRZSA-N	250.390	2.742	0	50	CFAA	
COCc1nnc(NC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)s1	4511959	GAWJNDJPHDPXPS-KOLCDFICSA-N	295.408	2.861	0	50	CFAA	
C[C@@H](Sc1cnn[nH]1)C(=O)c1c[nH]c2ccccc12	2325744387	XFJDLTHMEMDQLP-MRVPVSSYSA-N	272.333	2.650	0	50	CFAA	
CCN(C)C(=O)COc1ccc2c(c1)[nH]c1ncccc12	2325787221	KMZSRHRXABTSBC-UHFFFAOYSA-N	283.331	2.573	0	50	CFAA	
Cc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12	34191	LDFAYUKOEJXLIS-UHFFFAOYSA-N	285.734	2.930	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccsc2)NC(=O)N1C	182968	LAPSICMFUIXQHS-GFCCVEGCSA-N	294.376	2.670	0	50	CFAA	
Cc1c(CN2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C	183171	RJMQCYJKSWKXLW-UHFFFAOYSA-N	299.418	2.716	0	50	CFAA	
COc1ccc(CNc2nccs2)cc1OC	211057	PBUOVTFGZAHTAW-UHFFFAOYSA-N	250.323	2.772	0	50	CFAA	
COC1=C(Cc2ccccc2)C(=O)O[C@@H]2C=CC=C[C@@H]12	245033	UYNKEULYIVASCJ-UKRRQHHQSA-N	268.312	2.797	0	50	CFAA	
CCc1c(C)cc(C)cc1OC[C@@H](O)CNC(C)C	395798	ZWQZRKMDLSIKGL-AWEZNQCLSA-N	265.397	2.604	0	50	CFAA	
CCN(CC)C(=O)c1ccc(Cn2cc(Cl)cn2)o1	468653	LDWFJAQVWYGJON-UHFFFAOYSA-N	281.743	2.660	0	50	CFAA	
CCOC(=O)c1c(NC(C)=O)sc(C)c1CC	476289	GRVMGXUQBVWYEK-UHFFFAOYSA-N	255.339	2.754	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc(F)cc1F)[C@H]1CCCO1	610808	NJSPXYXFHJVPAI-PRHODGIISA-N	270.279	2.654	0	50	CFAA	
CCOC(CP(=O)(OCC)OCC)OCC	1708365	LUQYELQXRPNKRY-UHFFFAOYSA-N	254.263	2.652	0	50	CFAA	in-vitro
CC(C)NC[C@H](O)COc1ccc2ccccc2c1	2451111	PIANUSMCKHEMFQ-HNNXBMFYSA-N	259.349	2.578	0	50	CFAA	
CCOc1cc(CNCc2cccnc2)ccc1OC	4413464	QKLZYZABTNRPQP-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
CCOc1cc(Cl)c(CNCCCO)cc1OCC	4857055	DECTWLKVVBAWEN-UHFFFAOYSA-N	287.787	2.609	0	50	CFAA	
Cc1nccn1C[C@H](O)COc1ccc(C(C)C)cc1	6705512	WLWAQUNTEPECTH-HNNXBMFYSA-N	274.364	2.755	0	50	CFAA	
CC(C)c1nnc(SCC(=O)Nc2ccccc2)n1C	6741041	XZSKEZOPMLVYLS-UHFFFAOYSA-N	290.392	2.669	0	50	CFAA	
COc1ccc(NC(=O)CN(C)C2CCCCC2)cc1	7786545	CUZNXICKANZSIZ-UHFFFAOYSA-N	276.380	2.898	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1	106232018	DHFNXIWSUCDWRE-MELADBBJSA-N	279.405	2.770	0	50	CFAA	
COc1ccccc1NC(=O)[C@H]1COc2ccccc2C1	8843809	SZSYOQRXYUMXNB-CYBMUJFWSA-N	283.327	2.885	0	50	CFAA	
CC(C)(C)Oc1ccccc1NC(=O)c1cn[nH]c1	115507496	LWTATHWBCIHQKO-UHFFFAOYSA-N	259.309	2.839	0	50	CFAA	
O=C(Nc1ccccc1)c1ccc(OC(F)F)cn1	345683560	OJCJAAAMYHIYRJ-UHFFFAOYSA-N	264.231	2.935	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	101897348	BZVOKSAGIRHRII-UOVKNHIHSA-N	285.343	2.621	0	50	CFAA	
COCc1cc(CN[C@@H](C)CCc2ccccc2)n[nH]1	65395305	RCIAWSMHMBYSQQ-ZDUSSCGKSA-N	273.380	2.667	0	50	CFAA	
CC(C)Oc1cccc(OCCN2C[C@H](C)O[C@@H](C)C2)c1	20652973	VITBNTOTHBSZCC-GJZGRUSLSA-N	293.407	2.962	0	50	CFAA	
C[C@H](C(=O)N[C@@H]1c2ccccc2CC[C@H]1C)c1ccnn1C	421497788	RFGMAADNYQSCGM-IGCXYCKISA-N	297.402	2.963	0	50	CFAA	
Cc1cc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)ccc1F	65376440	QDILCWQMVNXUME-UHFFFAOYSA-N	287.338	2.836	0	50	CFAA	
CCOC(=O)N1N=C(C)C[C@@]1(O)c1ccc(Cl)cc1	324087	BUDFXBPHNQWBOZ-CYBMUJFWSA-N	282.727	2.723	0	50	CFAA	
NC(=O)NN1c2ccccc2CCc2ccccc21	3157763	UGBCEVGALZUTOD-UHFFFAOYSA-N	253.305	2.507	0	50	CFAA	biogenic
CCc1noc(CN(CC)C(=O)c2ccc(F)cc2C)n1	219266075	NQCJERVQRZMSFZ-UHFFFAOYSA-N	291.326	2.742	0	50	CFAA	
c1ccn2c(CCCNc3ccc4cc[nH]c4n3)nnc2c1	72127271	VYHUSWUNIRHCHM-UHFFFAOYSA-N	292.346	2.650	0	50	CFAA	
C[C@H]1CN(C(=O)[C@@H](C)CCc2ccccc2F)C[C@@H](C)N1	153413781	HGFLBVOITBBYKM-MELADBBJSA-N	292.398	2.603	0	50	CFAA	
O=C(O)C12CC(c3ccc(Br)cc3)(C1)C2	258837670	ULOMEMOEJASGAP-UHFFFAOYSA-N	267.122	2.955	0	50	CFAA	
Cc1ccccc1CC[C@@H]1CCCN(CCOCCO)C1	72174145	YNKDPVZXAKANAB-KRWDZBQOSA-N	291.435	2.649	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCc1ccc(CO)cc1	215825939	MVZMSGPWMAIXKU-QGZVFWFLSA-N	295.382	2.915	0	50	CFAA	
O=C1CCN1c1cccc(NC(=O)N2CCC23CCC3)c1	333246866	CIZGCPNIQVZBRF-UHFFFAOYSA-N	285.347	2.584	0	50	CFAA	
Cc1c(Cl)cc(F)c(NCc2ncnn2C)c1F	334292149	MFVKVSLROQVYJA-UHFFFAOYSA-N	272.686	2.667	0	50	CFAA	
CN(C)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2O)CC1	72140298	HPCYSALVGVKMGX-GFCCVEGCSA-N	296.798	2.602	0	50	CFAA	
O=C([C@H]1Cc2ccccc2N1)N1CCC[C@@H](C(F)(F)F)C1	132887781	XSUPITXFOMKWDV-DGCLKSJQSA-N	298.308	2.824	0	50	CFAA	
O=C(CC1CCCCCC1)N1CC[C@@]2(CCCN2)C1	335060938	HSZNAFPXJXDBPB-INIZCTEOSA-N	264.413	2.701	0	50	CFAA	
Cc1cc(CC(=O)N2CCC[C@H]2CCc2ccccc2)n[nH]1	175962810	KBJAKEJZNGGACE-KRWDZBQOSA-N	297.402	2.884	0	50	CFAA	
CC[C@H](NC(=O)C1(c2ccccc2F)CC1)[C@H]1C[C@@H](O)C1	220266944	IXWZIFZGLYAYCP-HUBLWGQQSA-N	291.366	2.523	0	50	CFAA	
O=C(C1[C@@H]2CCC[C@@H]12)N(Cc1ccco1)C[C@H]1CCCO1	245993573	MQGITDIAIITBEF-RBSFLKMASA-N	289.375	2.833	0	50	CFAA	
Cc1ccc(N[C@@H](C)c2nncn2C2CCCC2)nn1	199307071	CXIUVSKANHWLJE-NSHDSACASA-N	272.356	2.665	0	50	CFAA	
CCc1c(C(=O)N[C@H]2CCc3c(O)cccc32)ccn1C	290633816	ZYVFAHIBHKUJIZ-AWEZNQCLSA-N	284.359	2.710	0	50	CFAA	
COCC[C@H]1CCCCN1C(=O)C1Cc2ccccc2C1	426496939	NBPVFTYNJMWESU-QGZVFWFLSA-N	287.403	2.819	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)CC2CCCC2)c2ccccc21	131996653	NAQMJUSPVRQBMW-ZDUSSCGKSA-N	273.332	2.782	0	50	CFAA	
CCc1nc(N2CCC[C@@](CC)(CO)C2)ccc1C	91876674	GKFJNIGOUZIDCZ-MRXNPFEDSA-N	262.397	2.941	0	50	CFAA	
CO[C@@H](C)c1ccc(-c2nc(N(C)C)ns2)cc1	426362099	WCLXXBZNTKCERD-VIFPVBQESA-N	263.366	2.979	0	50	CFAA	
COCC(C)(C)C(=O)NCc1ccc(F)cc1Cl	97347302	KLOSAFDXCDJBHR-UHFFFAOYSA-N	273.735	2.768	0	50	CFAA	
CCCn1cc(CNC(=O)Nc2cccnc2Cl)cn1	95512257	GGSQEFHVVKTGRB-UHFFFAOYSA-N	293.758	2.663	0	50	CFAA	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1nc2ccccc2s1	98050435	QJYRKMBJMNUDBY-NXEZZACHSA-N	286.356	2.976	0	50	CFAA	
COc1ccc(F)c(-c2ccc(NC3CC3)nn2)c1	97713564	UNYXXHUKCSCOMG-UHFFFAOYSA-N	259.284	2.866	0	50	CFAA	
CN(Cc1ccncc1)Cc1ncnn1CC1CCCCC1	95374946	MMWBIDSPSWEHAF-UHFFFAOYSA-N	299.422	2.885	0	50	CFAA	
Cc1noc2ncnc(NCc3ccc4c(c3)CCCO4)c12	95383224	GQOYANSYEABVPK-UHFFFAOYSA-N	296.330	2.863	0	50	CFAA	
Cc1c(F)cc(Br)c(C(=O)O)c1F	606241657	QZRAWLZCSMEUIE-UHFFFAOYSA-N	251.026	2.734	0	50	CFAA	
Cc1noc(-c2cc3n(n2)C[C@H](c2ccccc2)OC3)n1	263615176	BAAFWDVUJIDBPF-CQSZACIVSA-N	282.303	2.513	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2cccn2C)c(C)s1	299755653	GKHHBZFYGATEQU-QMMMGPOBSA-N	263.366	2.589	0	50	CFAA	
CCC[C@@H](NC(=O)CCC(F)(F)F)c1nccn1C	299781769	UXEBQUJRTRMBBB-SECBINFHSA-N	277.290	2.720	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCc2ccc3nc(C)[nH]c3c2)n1	670452756	MLSSWLXFMVVHDS-GFCCVEGCSA-N	297.406	2.863	0	50	CFAA	
CC(C)(C)N1C(=O)c2ccc(C(F)(F)F)cc2[C@H]1O	65337327	YXAHLDWXVSCZAL-LLVKDONJSA-N	273.254	2.951	0	50	CFAA	in-vitro
Cc1nn(C)c(C)c1CNc1cccc(C2OCCO2)c1	685943315	LGVCHXXGTAJSTB-UHFFFAOYSA-N	287.363	2.694	0	50	CFAA	
C[C@@H]1N=C(c2ccncc2)c2c(sc3c2CCC3)NC1=O	1875281430	AODPFJXDIKBSBT-VIFPVBQESA-N	297.383	2.810	0	50	CFAA	
Nc1c(-c2noc(C3CC3)n2)cnn1-c1cccc(F)c1	1875345471	YQGAWWRJKALBGN-UHFFFAOYSA-N	285.282	2.521	0	50	CFAA	
CCSc1ccccc1NC(=O)[C@H]1CCCN1C(C)=O	952970061	BOJDEKCWUZASQH-CYBMUJFWSA-N	292.404	2.748	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1O	1776002988	PFGQELDEBOZTJR-UWVGGRQHSA-N	297.738	2.875	0	50	CFAA	
O=C(CC1(O)CCCC1)N1CCC[C@@H]1Cc1ccccc1	304369568	ZQNNKNMWNIXIJL-MRXNPFEDSA-N	287.403	2.915	0	50	CFAA	
O=C(Nc1ccc2ncsc2c1)C1CCC(O)CC1	170023436	OOHVYRMFABZUTO-UHFFFAOYSA-N	276.361	2.786	0	50	CFAA	
COC(CSc1nc2cc(C)ccc2o1)OC	170619153	WLMZBCVGDCKLPM-UHFFFAOYSA-N	253.323	2.847	0	50	CFAA	
Cn1cncc1CN[C@H]1CC[C@@H](Cc2ccccc2)C1	189514811	YEIQPEAVFCCDHG-HOTGVXAUSA-N	269.392	2.921	0	50	CFAA	
CCC1=NO[C@@H](CN2CC(Oc3c(C)cccc3C)C2)C1	1506415631	FFKPNLVEIFPOAE-OAHLLOKOSA-N	288.391	2.921	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)c1occc1C	1529133486	LVZLUQQMGCINSU-LBPRGKRZSA-N	251.326	2.619	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)n1	456697	AOZXPOYLBHEOGH-BQYQJAHWSA-N	287.344	2.509	0	50	CFAA	
CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)(C)C)c1C	2391900	CJXJFSNESZDOGK-UHFFFAOYSA-N	267.325	2.764	0	50	CFAA	in-vitro
O[C@@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1	1800409616	IVTUGBAJBIJVHX-DABQJJPHSA-N	251.757	2.543	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)c1ccc3ncsc3c1)C2	1772815754	VDVVQLGXTKDIGA-YGRLFVJLSA-N	258.346	2.778	0	50	CFAA	
C[C@@H]1C[C@H](OC[C@H](O)CNC(C)(C)C)CC(C)(C)C1	5093544	SYMRXAKJCMBHJY-MCIONIFRSA-N	271.445	2.967	0	50	CFAA	
CCn1c([C@@H](C)NC(=O)c2cccc(C)c2)n[nH]c1=S	5909238	OJDYDYZAMIAASR-SNVBAGLBSA-N	290.392	2.760	0	50	CFAA	
O=C(Cc1ccccc1)NCc1nc(-c2cccs2)no1	16652488	GYZFOKNDKPCMRA-UHFFFAOYSA-N	299.355	2.657	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1	16676432	WOEHPHGIOHNGKC-KMUUFKDPSA-N	287.359	2.933	0	50	CFAA	
Cc1nc(-c2nccn2-c2ccc3c(c2)COC3)cn1C	1857731423	HYISKLCOLMUTBL-UHFFFAOYSA-N	280.331	2.611	0	50	CFAA	
COc1ccc(C(=O)NC(C)(C)C)cc1Br	54707	WFJKTBWZNWXGTQ-UHFFFAOYSA-N	286.169	2.986	0	50	CFAA	in-vitro
COCCN1CCC(Nc2ccnc3ccccc23)CC1	110285085	MOMNNJPNXJEARC-UHFFFAOYSA-N	285.391	2.758	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	2522583	BETBOAZCLSJOBQ-NSHDSACASA-N	299.754	2.860	0	50	CFAA	in-vitro
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC[C@H]1CCCCO1	253370079	LSXAPBLFLRGLLG-FZKCQIBNSA-N	295.423	2.752	0	50	CFAA	
C[C@H](N)[C@@H]1CCCCN1C(=O)c1cccc(F)c1Cl	156482360	FFNZZTWKSUYEQS-CABZTGNLSA-N	284.762	2.821	0	50	CFAA	
Fc1ccc(N2CCN(Cc3ccoc3)CC2)cc1	55542890	SNVLCYGMJMNGSP-UHFFFAOYSA-N	260.312	2.741	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3c(c2)OCCO3)c1	313576199	UBTHTIQZIFUYMX-UHFFFAOYSA-N	270.284	2.752	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)C)cc1	28957	SYQVEAVBEQYAIE-AWEZNQCLSA-N	288.391	2.971	0	50	CFAA	
COc1ccc2nc3c(nc2c1)C(=O)c1ccccc1-3	186399	AJFGWGPGVILIGG-UHFFFAOYSA-N	262.268	2.850	0	50	CFAA	
C[C@@H]1CN(C2CC2)CCN1Cc1ccc(-n2ccnc2)cc1	2100482350	SJIGBPMLJMENJO-OAHLLOKOSA-N	296.418	2.541	0	50	CFAA	
COc1ccc(NC(=S)NC(=O)c2cccs2)cc1	194583	MLZLOSUSXVJALO-UHFFFAOYSA-N	292.385	2.884	0	50	CFAA	
Cc1ccc(SCC(=O)NCc2cccnc2)cc1	329075	GZRTZYPDZPNGBY-UHFFFAOYSA-N	272.373	2.799	0	50	CFAA	
Cc1ccc(N(C)C2=NC(=O)CS2)cc1Cl	471801	ORQLETZLSXPGHW-UHFFFAOYSA-N	254.742	2.714	0	50	CFAA	
Cc1cc(-c2ccc(C(=O)O)cc2)nc(C)c1C(=O)O	2356168072	OIOWKYLPOAQRCT-UHFFFAOYSA-N	271.272	2.762	0	50	CFAA	
Cc1ccc(-n2cnnc2)c(C(=O)NCc2cccs2)c1	225495922	WZUFWNKUNVQGIL-UHFFFAOYSA-N	298.371	2.567	0	50	CFAA	
COc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1	8018895	YQXJVEMIWVAHHT-UHFFFAOYSA-N	278.333	2.770	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	101327677	NBBDOVAPLLURJD-JURCDPSOSA-N	269.344	2.785	0	50	CFAA	
Cc1cccc2ncnc(N3CCC([C@H]4CCCN4)CC3)c12	420216439	MRCULSNERVBBDC-OAHLLOKOSA-N	296.418	2.907	0	50	CFAA	
CCC[C@H](NC(=O)c1occc1C)c1nccn1C	67714862	JLMDCGWKWFVJNZ-NSHDSACASA-N	261.325	2.593	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1F	100798579	YNTQHSWEUHEYAS-NUZBWSBOSA-N	291.322	2.820	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C)CCC2CC2)c(C)c1	119116692	LVJRZCMVBXXQPU-UHFFFAOYSA-N	267.394	2.724	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCCn1nc(C)c(Cl)c1C	65455896	WUNFYLLHVKQFOI-SNVBAGLBSA-N	287.835	2.947	0	50	CFAA	
OCCc1cc(Br)cc(Br)c1	118523875	KDZNJKNFSLPZJC-UHFFFAOYSA-N	279.959	2.746	0	50	CFAA	
COC1(CO)CCN(C/C(C)=C/c2ccccc2)CC1	447057692	DPSGMMCBTKWHHK-NTCAYCPXSA-N	275.392	2.563	0	50	CFAA	
CC[C@@H](Oc1ccc(F)cc1)C(=O)NC(C)(C)C	20488617	QXWZXOVTOLRFJF-GFCCVEGCSA-N	253.317	2.898	0	50	CFAA	
CCOC(=O)c1oc2ccc(Br)cc2c1N	127750	NPRPLFNZHAIWEC-UHFFFAOYSA-N	284.109	2.954	0	50	CFAA	biogenic
Cc1nc([C@H](C)Nc2ncc(C)c(N(C)C)n2)cs1	65500716	DCLKOISKKKFGLH-VIFPVBQESA-N	277.397	2.789	0	50	CFAA	
CC[C@@]1(C)OC(=O)N(Nc2ccc(C)cc2)[C@@]1(C)O	1426345	URQNKDOTXOSCMR-KGLIPLIRSA-N	264.325	2.651	0	50	CFAA	
Cc1nn(CCCNC(=O)c2ccc(F)cc2)cc1Cl	2796377	GRKVTRJHPBSRJY-UHFFFAOYSA-N	295.745	2.804	0	50	CFAA	
COCC(=O)N1CCCC[C@H]1c1ccc(F)cc1	77319227	NLWBBJMLNTUUHS-ZDUSSCGKSA-N	251.301	2.526	0	50	CFAA	
CCN1CCC[C@@H](CNC(=O)c2scnc2C(C)C)C1	448824293	RHWDIPMMJSYGCP-LBPRGKRZSA-N	295.452	2.728	0	50	CFAA	
Cc1nc(=O)c(Cl)c(-c2cccc3cnccc23)[nH]1	216099439	ACBXSKYFQQMJOM-UHFFFAOYSA-N	271.707	2.947	0	50	CFAA	
O=C(c1cccc(-c2noc(C3CC3)n2)c1)N1CCCC1	173011724	LFGUFZLHNCKIQM-UHFFFAOYSA-N	283.331	2.850	0	50	CFAA	
N[C@H]1CCCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1	158529855	HWGKIKMLLYADQV-LJLILKBBSA-N	298.308	2.668	0	50	CFAA	
C[C@H](O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2	219160313	KCYGWRZHCRGSFQ-NSHDSACASA-N	291.782	2.606	0	50	CFAA	
Cn1c(C(=O)Nc2ccc(C(N)=O)cc2)cc2ccccc21	40287906	JEXQQTUPIJQFRK-UHFFFAOYSA-N	293.326	2.530	0	50	CFAA	
C[C@H]1CCCN(CCCNC(=O)Nc2ccccc2)C1	43131014	LEVYGCOGUDBMAU-AWEZNQCLSA-N	275.396	2.930	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccc(-c2c(C)n[nH]c2C)o1	426514657	MPLUGMVMMDVWGI-MRVPVSSYSA-N	261.325	2.815	0	50	CFAA	
Cc1nc(CN[C@@H](C)CN(C)C(C)C)sc1C	383285259	LWRPYPKAESJRAM-JTQLQIEISA-N	255.431	2.578	0	50	CFAA	
CCOCc1nc(-c2ccccc2SC)n(C)n1	95507509	AIPPJHAWCXDHND-UHFFFAOYSA-N	263.366	2.741	0	50	CFAA	
CC(C)CCCN1CCN(Cc2ccccc2)C[C@H](O)C1	95517935	DQGPHJQYJAUJOV-GOSISDBHSA-N	290.451	2.601	0	50	CFAA	
COCCC[C@]1(CO)CCCN(C2CCCCC2)C1	91908034	USDFXODTIRKSRD-MRXNPFEDSA-N	269.429	2.820	0	50	CFAA	
Cc1ccc([C@H](C(=O)O)N(C)CCc2ccccn2)cc1	95360435	HZXXBRQVSSSZLA-MRXNPFEDSA-N	284.359	2.690	0	50	CFAA	
NC(=O)c1ccnc(-c2ccc(Cl)c(F)c2)c1	97551214	PUYMXPIJKGOLPY-UHFFFAOYSA-N	250.660	2.640	0	50	CFAA	
COCCN1C[C@@H](Cc2cccc3ccccc23)CC1=O	244872982	WHYFHYDYZDEWQF-AWEZNQCLSA-N	283.371	2.877	0	50	CFAA	
O=C(O)[C@@H](O)c1ccc(OC(F)F)c(Cl)c1Cl	263623710	JXWWGHUNNHVNRH-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
NC[C@@H]1Cc2c(ccc3cc(-c4ncccn4)ccc23)O1	299782774	GPXIULSJSNTBHF-ZDUSSCGKSA-N	277.327	2.559	0	50	CFAA	
C[C@@H](CCc1ncnn1-c1cccc(F)c1)N1CCCC1	670461033	KQCYLJHRKOPFKK-ZDUSSCGKSA-N	288.370	2.823	0	50	CFAA	
CCCC(CCC)[S@@](=O)Cc1ccnc(COC)n1	1875290251	KKEACRLBZRHUNY-IBGZPJMESA-N	284.425	2.841	0	50	CFAA	
Cc1cccc([C@@H]2CCCN2c2nc(C)nc3n[nH]cc23)n1	1875287000	QTGWRWDQXKPAKL-AWEZNQCLSA-N	294.362	2.706	0	50	CFAA	
COc1ccc(-n2nc(C)nc2[C@@H]2CC[C@@H](OC)C2)cc1	1875331200	UZLHHASTSMTLCC-IUODEOHRSA-N	287.363	2.867	0	50	CFAA	
FC(F)(F)[C@@H]1[C@H]2CN(c3cc(NCC4CC4)ncn3)C[C@H]21	1776002555	JUQWYXFJWPHQBT-IWIIMEHWSA-N	298.312	2.543	0	50	CFAA	
O=C(NC1=NCCS1)c1cccc2ccsc12	408514099	CYUWBSFTZRMJNI-UHFFFAOYSA-N	262.359	2.734	0	50	CFAA	
COC1(c2nc(-c3ccccn3)cs2)CCOCC1	408515096	SWRYSDLIISCYER-UHFFFAOYSA-N	276.361	2.857	0	50	CFAA	
COCc1nc(C(=O)N[C@H]2CCCc3sccc32)co1	170084884	PMKBNNRLARCVGE-JTQLQIEISA-N	292.360	2.690	0	50	CFAA	
O=C(NCc1ccc(Cl)cc1F)N1CCSCC1	187658521	OHMAFDDFFGJVAR-UHFFFAOYSA-N	288.775	2.738	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@](C)(C(=O)O)C1)c1ccccc1F	584908080	AMUPVSMBOOMTMP-PXUDHTSWSA-N	291.322	2.552	0	50	CFAA	
O=C(O)[C@@H](c1ccsc1)N1CCO[C@@H](c2ccco2)C1	652436691	VEWRBDMPGSIBKB-CHWSQXEVSA-N	293.344	2.540	0	50	CFAA	
CCC(CC)[C@H]1CCN(C(=O)CC2(N)CCC2)C1	195543575	XJDVQBRBIKZJLV-ZDUSSCGKSA-N	252.402	2.543	0	50	CFAA	
Cc1ccc(C)c(-c2n[nH]c(=O)c3c2CCCC3)c1	6701580	USGYSCIMDSOSJN-UHFFFAOYSA-N	254.333	2.933	0	50	CFAA	
CC(C)c1nnc(NCc2c(C(F)(F)F)cnn2C)o1	656768341	JGEMZRFOAPFCFW-UHFFFAOYSA-N	289.261	2.557	0	50	CFAA	
CC(C)c1nnc(CN2CCOC[C@@H]2CC2CCC2)o1	559466728	FSWLIBVKGRKITD-ZDUSSCGKSA-N	279.384	2.584	0	50	CFAA	
O=C(O)C[C@@H](c1ccc(O)cc1)N1Cc2ccccc2C1=O	5770614	KSBYPNQKXURCPV-HNNXBMFYSA-N	297.310	2.564	0	50	CFAA	
CC(C)(C)NC(=O)c1coc(COc2ccccc2)n1	12596386	XVYXVQLTSBOTBY-UHFFFAOYSA-N	274.320	2.782	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(F)ccc1F	13321507	UKZRINCYGSEICB-CABZTGNLSA-N	289.347	2.822	0	50	CFAA	
COc1cc(/C=C2\SC(=S)N=C2O)ccc1O	16991207	OWXPWWRBBBGOLO-UITAMQMPSA-N	267.331	2.730	0	50	CFAA	biogenic
c1ccc(Cc2noc(CSc3ncccn3)n2)cc1	19771046	BFZNQWNOMABNGX-UHFFFAOYSA-N	284.344	2.743	0	50	CFAA	
C[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21	88586	GIZCEJUGNDJXMH-GFCCVEGCSA-N	297.354	2.906	0	50	CFAA	in-vitro
CCc1cc(Nc2ccc3c(c2)NC(=O)[C@H](C)O3)ncn1	603369344	LYBRQLULXGZOKO-VIFPVBQESA-N	284.319	2.502	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@H](N)C[C@@H]1C)Cc1cccc(F)c1	237543068	FVACLIGPJJFFEJ-XEZPLFJOSA-N	292.398	2.733	0	50	CFAA	
Cc1ncccc1CNC[C@@H](O)[C@@H](C)c1ccccc1	657795767	OEVROAYZYSCCJK-SUMWQHHRSA-N	270.376	2.644	0	50	CFAA	
S=C(NC12CC3CC(CC(C3)C1)C2)N1CCCC1	5094481	VOLSXVZVBJLBST-UHFFFAOYSA-N	264.438	2.926	0	50	CFAA	
CCn1cc(C(=O)N(c2ccc(C)cc2)C2CCC2)nn1	829587535	POHWXBSIWGYPGM-UHFFFAOYSA-N	284.363	2.806	0	50	CFAA	
CC1(C)CC(NC(=O)c2ccccc2F)CC(C)(C)N1	186275	ZMNVZYAYTFEADP-UHFFFAOYSA-N	278.371	2.865	0	50	CFAA	
O=C(c1cc2c(s1)CCCCCC2)N1CCOCC1	13330697	SGMXGNLBDRGQJY-UHFFFAOYSA-N	279.405	2.880	0	50	CFAA	
Cc1nn(C)c(C)c1[C@@H](C)NC1CSCCSC1	584903092	AZARKEFTJWHARC-SECBINFHSA-N	285.482	2.536	0	50	CFAA	
CC1(C)CC[C@H](N2CCN(c3ccncc3)CC2)C1	1258603408	YYYJVQRJNHPKEK-HNNXBMFYSA-N	259.397	2.782	0	50	CFAA	
Cc1ccc2c(c1)CN(c1ncccc1C(=O)N(C)C)CC2	2325756890	QFPICTKHWZYUTC-UHFFFAOYSA-N	295.386	2.655	0	50	CFAA	
O=C(Nc1cnn2cccnc12)[C@@H]1CC[C@@H]1c1ccccc1	2325818711	SVDQYJNJRHASOR-ZIAGYGMSSA-N	292.342	2.862	0	50	CFAA	
Cc1cccc(NC2=CC(=O)N(c3ccccc3)C2=O)c1	2325827123	VRWXVAJBJMFPCN-UHFFFAOYSA-N	278.311	2.864	0	50	CFAA	
Cc1cn2c3ccccc3n(CCN3CCCC3)c2n1	241469	DCNLJZCTLYSANC-UHFFFAOYSA-N	268.364	2.693	0	50	CFAA	
COc1ccc2nc(NC(=O)C(C)C)sc2c1	380496	QLWSXCAQOGUYQO-UHFFFAOYSA-N	250.323	2.899	0	50	CFAA	
CCc1ccc(NC(=O)c2noc3c2CCC3)cc1	426292	GKFRHMZABSZTGD-UHFFFAOYSA-N	256.305	2.978	0	50	CFAA	
O=C(NCc1ccccc1F)c1cc2ccccc2oc1=O	1054732	SBMHXKQIFHIFDD-UHFFFAOYSA-N	297.285	2.862	0	50	CFAA	
O=C1Cn2c(nc3ccccc32)N1c1ccccc1F	1062016	WAMAGWXSRICEPX-UHFFFAOYSA-N	267.263	2.854	0	50	CFAA	
O=C(NCCSCc1ccco1)c1cccnc1Cl	2380519	VSALRVLCHXXHDK-UHFFFAOYSA-N	296.779	2.991	0	50	CFAA	
CCCC(C)(C)Cc1nc(-c2ccn(C)c(=O)c2)no1	351253409	BGZDCBUURAQFMU-UHFFFAOYSA-N	275.352	2.804	0	50	CFAA	
Cc1cc(NC(=O)CSCc2ccc(F)cc2)no1	4943324	BEDVPDOCDMQBCK-UHFFFAOYSA-N	280.324	2.994	0	50	CFAA	
Cc1nsc(NC(=O)N[C@H](C)c2ccc(F)cc2)n1	55053871	ZHTLJVVCILOABW-SSDOTTSWSA-N	280.328	2.868	0	50	CFAA	
O=C(NC1CC1)C1CCN(Cc2ccc(Cl)cc2)CC1	9063396	IRRHAWNAZPSJIK-UHFFFAOYSA-N	292.810	2.831	0	50	CFAA	
CCCN1CCC(N2CCN(C3CCCCC3)CC2)CC1	20869343	WTMSRVHXQXGDSX-UHFFFAOYSA-N	293.499	2.811	0	50	CFAA	
O=C(COc1ccc(Cl)cc1)N1CCCCC1	182119	XQIAIYFPKZGUCG-UHFFFAOYSA-N	253.729	2.731	0	50	CFAA	
CC(=O)Nc1cccc(-c2ccc3c(c2)CNCC3)c1	67855292	DEGXONQMSAYAJX-UHFFFAOYSA-N	266.344	2.958	0	50	CFAA	
Nc1cc(C(F)(F)F)ccc1NCCCC(=O)O	3884308	BYGREIBMABZIGQ-UHFFFAOYSA-N	262.231	2.564	0	50	CFAA	
O=C(NC[C@H]1CCC=CO1)Nc1cccc2nsnc12	861596891	BLTKSEGPFZWIAF-SECBINFHSA-N	290.348	2.506	0	50	CFAA	
CC(C)Cc1ncc2c(n1)CN(c1noc(C(C)C)n1)C2	67691273	PAIGLOHHNGGSKM-UHFFFAOYSA-N	287.367	2.702	0	50	CFAA	
CC(C)(C)c1n[nH]c([C@H]2CN([C@@H]3C=CCCC3)CCO2)n1	229300972	KEEHNDSADKQOTQ-CHWSQXEVSA-N	290.411	2.584	0	50	CFAA	
CCc1nc(CCN[C@H]2CCCSC2)cs1	128255511	XYOOHJVSJYQIPA-JTQLQIEISA-N	256.440	2.733	0	50	CFAA	
O[C@H](CSc1nc2ccccc2o1)C(F)(F)F	4489517	LPPSBUZMLPQOBT-MRVPVSSYSA-N	263.240	2.843	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)Cc1cccc2nonc12	216412223	AILVJYFGACEPLQ-UHFFFAOYSA-N	299.378	2.627	0	50	CFAA	
CCOC1CC(N[C@@H]2CCC(O)=N[C@H]2C(C)(C)C)C1	329195352	UERFXNZMJOMBMZ-UAKHECDHSA-N	268.401	2.677	0	50	CFAA	
CCN1CCCC[C@H]1C(=O)N1CC2(CC2)c2ccccc21	172575614	LFKRFSRBTDZNQA-INIZCTEOSA-N	284.403	2.939	0	50	CFAA	
CC[C@H](NC(=O)C(C)(C)C)c1ccc(S(C)(=O)=O)cc1	72117835	YWPOQQUNSPQIIY-ZDUSSCGKSA-N	297.420	2.704	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)s1	262702543	AYZZDTQURFYIIF-DDTOSNHZSA-N	299.351	2.514	0	50	CFAA	
C[C@H](CN)CC(=O)N1C[C@H](C)C[C@@H]1c1ccccc1F	237427529	GTXYXVGVZMHMPQ-YWPYICTPSA-N	278.371	2.720	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@H]3CCCC[C@H]3C2)n1	334528856	NIGCSRMGTBOQQD-BETUJISGSA-N	261.369	2.726	0	50	CFAA	
CS[C@@H](C)CCN1CCC(O)(c2cccnc2)CC1	216069169	NTOMGOSYHQDJOM-ZDUSSCGKSA-N	280.437	2.507	0	50	CFAA	
CCCC(=O)N1CCC(N[C@H](C)c2ncccc2C)CC1	71278830	UTFODNBWCUTBLX-CQSZACIVSA-N	289.423	2.832	0	50	CFAA	
CCc1c(C)sc2ncn([C@@H](CO)CC(C)C)c(=O)c12	43082560	CSWNMARFRJCHKB-LLVKDONJSA-N	294.420	2.908	0	50	CFAA	
COc1cc(-c2ccccc2)ccc1CN1CCNCC1	221843769	XLZCACRDQYJZHS-UHFFFAOYSA-N	282.387	2.767	0	50	CFAA	
COC(=O)c1ccc(-c2nc(Cl)ncc2F)cc1	225950139	OBPHMYNSNHSLCC-UHFFFAOYSA-N	266.659	2.723	0	50	CFAA	
COc1ccccc1OC1CN(C(=O)[C@H]2CC=CCC2)C1	82121432	CHHZIVQEOQVAGX-ZDUSSCGKSA-N	287.359	2.641	0	50	CFAA	
Cc1nc(Cl)ccc1NC(=O)NCCN1CCCCC1	194662948	MUQKSNQLCOKCBJ-UHFFFAOYSA-N	296.802	2.651	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1ccccc1C(N)=O)C2	95506279	MYUOYRZVTDCWNT-LBPRGKRZSA-N	297.354	2.588	0	50	CFAA	
CC(C)COc1cccc(-c2nc3c([nH]2)CCNC3)c1	95391602	AVKXBYWVFYTEKT-UHFFFAOYSA-N	271.364	2.757	0	50	CFAA	
CCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cccc(C)c1)C2	95385283	HUIQYSNBFCDKAG-NVXWUHKLSA-N	286.419	2.941	0	50	CFAA	
O=C(NCCc1c[nH]cn1)Nc1cccc2c1CCCC2	95517731	KVYYGNSOCNCUBZ-UHFFFAOYSA-N	284.363	2.653	0	50	CFAA	
COC(=O)[C@H]1[C@H](C(C)C)CCCN1C(=O)OC(C)(C)C	601014236	CLMBEWNHQZCNBX-NWDGAFQWSA-N	285.384	2.831	0	50	CFAA	
C[C@@H]1CCN(Cc2ccc3c(c2)CCO3)C[C@H]1n1ccnc1	252802296	LBUXPBUYIHWUKQ-RHSMWYFYSA-N	297.402	2.901	0	50	CFAA	
Fc1ccc(N2CCN(CC[C@H]3CCOC3)CC2)c(F)c1	670458627	LUFDBWBRISABMF-ZDUSSCGKSA-N	296.361	2.513	0	50	CFAA	
CC(C)Oc1ccc(CN2C[C@H]3CC[C@H]2C3)cc1CO	670461992	LZNKZWZZOGVTND-HOCLYGCPSA-N	275.392	2.950	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)NCc1ccc2nsnc2c1	670437350	MIHSGSRGNVPPKR-SNVBAGLBSA-N	273.361	2.664	0	50	CFAA	
CCCOc1cc(Br)cc(C(=O)O)c1	65337304	OFSWAAVHABKEGJ-UHFFFAOYSA-N	259.099	2.936	0	50	CFAA	in-vitro
C[C@@H]1CC[C@@H]2CCCC[C@H]2N1C(=O)c1ccn2ncnc2c1	1875299599	PPHWCWRYMKPIQA-VNHYZAJKSA-N	298.390	2.913	0	50	CFAA	
Cc1coc(C)c1CNC(=O)CC1CCC(C(=O)O)CC1	1875286106	FZLOCCOZHRLPEP-UHFFFAOYSA-N	293.363	2.794	0	50	CFAA	
NC(=O)[C@@H]1CCC[C@H](N[C@H]2CCC[C@H](C(F)(F)F)C2)C1	249285183	PAZDUNOFRLQDLK-RHYQMDGZSA-N	292.345	2.741	0	50	CFAA	
CC[C@@H](C)[C@H](NC(=O)Cc1cccnc1)C(F)(F)F	277699832	MPOJFKSEHNOSDZ-SKDRFNHKSA-N	274.286	2.717	0	50	CFAA	
CC(=O)N(C)c1ccc(Nc2ncncc2Cl)cc1	302638999	KSWKUWOZPQVXMY-UHFFFAOYSA-N	276.727	2.856	0	50	CFAA	
O=C(NCCc1cnn(-c2ccccc2)c1)OCC1CC1	170599256	YBJMSYCIOAKBFG-UHFFFAOYSA-N	285.347	2.551	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)C[C@H]1CCCCO1	188717590	KOQOXDRWMPSEHE-NFAWXSAZSA-N	283.412	2.513	0	50	CFAA	
CCOc1ccccc1CNC(=O)[C@@H]1CCCO[C@@H]1C	189933634	VWHNSGXIFVMCRT-TZMCWYRMSA-N	277.364	2.517	0	50	CFAA	
Cc1noc2ncnc(NC[C@H]3CCO[C@@H]3C(C)(C)C)c12	192541520	ZHUZZGKEZUSIOI-PWSUYJOCSA-N	290.367	2.789	0	50	CFAA	
Cc1cc(NC(=O)Cc2cccnc2)cc2sc(N)nc12	1506431610	RPLZPVLYIPXELM-UHFFFAOYSA-N	298.371	2.763	0	50	CFAA	
Cc1nnc(NC(=O)/C=C/c2ccc(F)cc2)s1	432806	KYLDNMIAHHEMMN-QPJJXVBHSA-N	263.297	2.638	0	50	CFAA	
CC(C)c1nccn1[C@H](C)C(=O)Nc1cnn(C(C)C)c1	1529150891	AZQVSTQSHODXDB-GFCCVEGCSA-N	289.383	2.984	0	50	CFAA	
CCCc1nc(NC(=O)Cc2cccc(Cl)c2)n[nH]1	1875247521	NRNQMIORYRVAMF-UHFFFAOYSA-N	278.743	2.592	0	50	CFAA	
COc1ccccc1-c1c(OC)nsc1OC	1616036824	YYSXGCPHTNGRSX-UHFFFAOYSA-N	251.307	2.836	0	50	CFAA	
CNCc1nnc(NCC2(c3ccccc3)CCCC2)o1	1772706365	ZCZBEQKSGNNMSY-UHFFFAOYSA-N	286.379	2.713	0	50	CFAA	
C[C@@H]1CC(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2C1	17722717	FTJKLVIDXBWGOG-SDDRHHMPSA-N	273.380	2.724	0	50	CFAA	
COc1ccccc1CNC[C@H](O)c1ccccc1	19871940	WABJCUDDHYEJIK-HNNXBMFYSA-N	257.333	2.518	0	50	CFAA	
CN(C[C@@]1(c2ccccc2)CC1(C)C)c1n[nH]c(=N)s1	1857680913	XWFSMHJCJXYAAR-OAHLLOKOSA-N	288.420	2.755	0	50	CFAA	
Nc1c(F)cccc1CNC[C@@H]1Cc2ccccc21	638559331	PVZDIQDHNMIICP-ZDUSSCGKSA-N	256.324	2.837	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCC1CCCCC1	6727175	DHWIYWUGVWUKSL-CHWSQXEVSA-N	267.369	2.574	0	50	CFAA	
CCc1ccc(CC)c(NC(=O)[C@@H](C)CC(=O)O)c1	830245402	WPGXPZCARKGBAC-JTQLQIEISA-N	263.337	2.861	0	50	CFAA	
CCn1ncc(CNCc2cc(OC)c3ccccc3c2)n1	839128445	FVLIARCEZSOJAJ-UHFFFAOYSA-N	296.374	2.750	0	50	CFAA	
O=C(O)[C@H]1C2CCC(CC2)[C@H]1C(=O)NCc1cccs1	6699136	VJHSXLFZVXIECZ-UHGWMABZSA-N	293.388	2.501	0	50	CFAA	
CCOC(=O)C[C@H]1CCc2c1[nH]c1ccc(O)cc21	117523421	QPXXHQCMPZUYDB-SECBINFHSA-N	259.305	2.857	0	50	CFAA	
C[C@H]1CC[C@H]2CN=C(N[C@H](C)c3ccc(F)cc3)N2C1	2325864566	SLYIKWFPAJKTRU-ZOWXZIJZSA-N	275.371	2.946	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@H](C(F)(F)F)C1	216308004	FZQHRSMRHOQSOY-HTQZYQBOSA-N	297.273	2.507	0	50	CFAA	
CCOC(=O)c1cc(NC(=O)OC(C)(C)C)c[nH]1	238259116	OWPJQADNGPPDTN-UHFFFAOYSA-N	254.286	2.538	0	50	CFAA	
O=S(=O)(Cc1ccccc1)NC1CCCCCC1	29833	VNBASLBHGHHIDW-UHFFFAOYSA-N	267.394	2.829	0	50	CFAA	
CC(=O)Nc1cccc(OC(=O)c2ccoc2C)c1	32378	YESCZKKCQXCGBY-UHFFFAOYSA-N	259.261	2.766	0	50	CFAA	
COc1nc(Nc2ccccc2)nc(NC(C)(C)C)n1	227300	TWNMPZHKMDPWGF-UHFFFAOYSA-N	273.340	2.834	0	50	CFAA	
CC(=O)Nc1ccc(C)c(I)c1	288379	XAXJYEGBAUJIOO-UHFFFAOYSA-N	275.089	2.558	0	50	CFAA	
CC(=O)O[C@@H](C(=O)Nc1cc(C)ccc1O)c1ccccc1	406493	WXBGRXSYMVCZMG-MRXNPFEDSA-N	299.326	2.944	0	50	CFAA	
COC(=O)c1ccc(OCCCN2CCC[C@@H](C)C2)cc1	2823605	KESHTUNMCPTTJY-CQSZACIVSA-N	291.391	2.974	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)C(=O)c1ccc2ccccn12	2356166328	TTXGURJWPPANIF-OAHLLOKOSA-N	286.375	2.971	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)OCCO3)s1	6767529	WOAOYHJZYCLFHW-UHFFFAOYSA-N	290.344	2.783	0	50	CFAA	
COc1ccccc1CNC(=O)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	246732824	UJWBYLUEPKYBNN-URLAMEQQSA-N	271.360	2.604	0	50	CFAA	
C[C@@H](Cn1cnc2ccccc2c1=O)NCC1=CCCCC1	67676146	JBUCUSMLCXTWEG-AWEZNQCLSA-N	297.402	2.875	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@H]2CC[C@@H]3C[C@@H]3C2)cc1	421739623	DASIUDDNLPYAJD-BRWVUGGUSA-N	286.419	2.801	0	50	CFAA	
Cc1c(I)ccc(F)c1F	66318907	NSHADJULSPNJIX-UHFFFAOYSA-N	254.017	2.878	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CCOc1ccccc1	250528401	BBZUKXPNMHMNNW-IMJJTQAJSA-N	289.375	2.783	0	50	CFAA	
Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)O	21964455	QWSDNLVYBMNSEJ-UHFFFAOYSA-N	264.712	2.770	0	50	CFAA	
Cc1cc(CSC(=N)N)c(O)c(C(C)(C)C)n1	22019057	PIAGHSZNJTYZPY-UHFFFAOYSA-N	253.371	2.520	0	50	CFAA	
COc1cc2c(cc1CN1Cc3ncccc3C1=O)CCC2	65494234	AGLHDKWIXPWBEM-UHFFFAOYSA-N	294.354	2.735	0	50	CFAA	
COc1ccc(C)cc1NC(=O)c1c(Cl)c(C)nn1C	999902	VIDRIPLMQFPYNI-UHFFFAOYSA-N	293.754	2.951	0	50	CFAA	
FC(F)n1nccc1-c1nc(-c2ccccc2)no1	2804097	CTSJERAEOGIWTL-UHFFFAOYSA-N	262.219	2.995	0	50	CFAA	
Cc1cc(C)cc([C@@H](O)CNC2CCSCC2)c1	283086012	WAFDQHBVDLQKJD-HNNXBMFYSA-N	265.422	2.822	0	50	CFAA	
CCCOc1cccc(NC(=O)Nc2ccn(C)n2)c1	154684615	AVMILVQYUVKGBN-UHFFFAOYSA-N	274.324	2.853	0	50	CFAA	
C[C@H]1OCC[C@]1(C)NC(=O)Nc1cccc(C2CC2)n1	333659462	LWYXGLLKNBMGAV-BMIGLBTASA-N	275.352	2.648	0	50	CFAA	
CC(=O)N[C@@H]1CN(C/C=C/c2ccccc2)C[C@H]1C(C)C	77340641	SEHIYZPUBIMYMS-INHTXZAOSA-N	286.419	2.792	0	50	CFAA	
O=C(c1cccc(CO)c1)N1CCC[C@@H]1c1ccncc1	334316396	OWTHQJUHRIBJLR-MRXNPFEDSA-N	282.343	2.551	0	50	CFAA	
Cc1ccn(-c2ccc(C(=O)O)c(C(F)(F)F)c2)n1	34579793	HGKPNPICICLENG-UHFFFAOYSA-N	270.210	2.898	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CCC(CN)CC3)c(C)nc2c1	237887685	WHXWBDSSKXORIC-UHFFFAOYSA-N	297.402	2.663	0	50	CFAA	
COc1ccc(Cl)c2c1C(=O)C[C@H](CCC(=O)O)C2	71772499	FVGSAGWTPLWYJG-MRVPVSSYSA-N	282.723	2.959	0	50	CFAA	
O=C([C@H]1CC12CCCC2)N1CCC(n2ccnc2)CC1	336311126	ZWLPMNFKEGOOBU-CQSZACIVSA-N	273.380	2.627	0	50	CFAA	
Cc1cc([C@@H](NC(=O)[C@H]2CC=CCC2)C(=O)O)ccc1F	263180721	WYLCCHHSTTZDRX-SMDDNHRTSA-N	291.322	2.732	0	50	CFAA	
CON(C)C(=O)Cc1ccc(OCc2ccccc2)cc1	44123161	NFZWIMOIORHGEH-UHFFFAOYSA-N	285.343	2.828	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCCCC2)[C@H]1CCOC1	49342344	MCERGXJEWZMRDL-JTQLQIEISA-N	280.393	2.777	0	50	CFAA	
CCCNC(=O)OC[C@H]1CCCCN1Cc1cc[nH]c1	289860239	QMOJHJUVFZVCKW-CQSZACIVSA-N	279.384	2.505	0	50	CFAA	
CN(Cc1c[nH]cn1)Cc1ccc(Br)s1	179696218	REZGKGLGRHGKDS-UHFFFAOYSA-N	286.198	2.866	0	50	CFAA	
Cc1ccsc1CN1CCCO[C@@H](CN2CCCC2)C1	97088338	FKPWRBDKLQMGEG-HNNXBMFYSA-N	294.464	2.743	0	50	CFAA	
Cc1cc(C(=O)N(C)C2CCNCC2)c(Cl)cc1F	237098430	ROLHFIILVKRDKE-UHFFFAOYSA-N	284.762	2.612	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1CCCC[C@H]1C(=O)O	97679368	AEXBARWSQLVVLD-QNWHQSFQSA-N	267.369	2.667	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccccc1)c1ncoc1C1CC1	97819597	IKGYQCXTNDIHGY-QWHCGFSZSA-N	268.316	2.838	0	50	CFAA	
O=C(c1ccnc(Cl)c1)N1C[C@@]2(CCCO2)[C@@H]1C1CC1	294936832	RKIPXCGKYMHOLJ-ZFWWWQNUSA-N	292.766	2.519	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)c1nccc(-c2ccccn2)n1	97757831	YGRZTNHAESPJMX-CQSZACIVSA-N	298.390	2.934	0	50	CFAA	
Cc1cccc(-c2ccc(CN3CCNC(=O)C3)cc2)c1	97730189	FZHFUGSHYXQRMI-UHFFFAOYSA-N	280.371	2.594	0	50	CFAA	
C[C@H](NC(=O)CCCN1CCCCC1)c1ccc(O)cc1	95360537	VNOZYQDZHOZAIS-AWEZNQCLSA-N	290.407	2.836	0	50	CFAA	
C[C@@H](c1ccc(-c2cc(CO)ccn2)cc1)N(C)C	97757788	PDFVFQSBAFQIOY-LBPRGKRZSA-N	256.349	2.864	0	50	CFAA	
Cc1cccc(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)n1	245316724	KILNBSGKHRSMIF-MRVWCRGKSA-N	275.348	2.750	0	50	CFAA	
Cc1cc([C@@H](C)NC(=O)NCc2c[nH]nc2C)c(C)s1	298697690	YWPDYBVZZCULLQ-SNVBAGLBSA-N	292.408	2.957	0	50	CFAA	
O=C(Nc1csc(-c2ccncc2)n1)[C@@H]1CCCOC1	183693295	CADNNDQFGBUMHD-LLVKDONJSA-N	289.360	2.570	0	50	CFAA	
COc1ccc(C)cc1C(=O)NCC[C@H]1CCCOC1	534651805	YIOYZCBNWHEPRY-CYBMUJFWSA-N	277.364	2.550	0	50	CFAA	
Cc1ccnc([C@@H](NC(=O)CCc2cccnc2)C2CC2)c1	534584227	JVDIQGSRYJHSMO-SFHVURJKSA-N	295.386	2.985	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)c3c4c(nn3C)CCCC4)C[C@@H]2C1	299788864	WRLPXWUUEMPSOE-KGLIPLIRSA-N	299.418	2.727	0	50	CFAA	
CNC(=O)c1ccc(CN2CCC(CSC)CC2)cc1	299789105	WXNINSSOGANVJQ-UHFFFAOYSA-N	292.448	2.621	0	50	CFAA	
CCc1nc(C)c(C(=O)N2CCC[C@H](CSC)C2)o1	294703499	RCRROLDJZMUUJG-NSHDSACASA-N	282.409	2.761	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1CCCN(c2ccc(C=O)o2)C1	725343514	CHIAMDWQNAWQEF-LLVKDONJSA-N	279.336	2.650	0	50	CFAA	
Cc1nc(C)c(C(=O)N(C)Cc2cnc3ccccc3n2)o1	584903975	LSUWOPROJNBVOT-UHFFFAOYSA-N	296.330	2.507	0	50	CFAA	
CCc1ccccc1C(=O)NC1(C(N)=O)CCCCCC1	584892686	JYDZEWKCTGJBFD-UHFFFAOYSA-N	288.391	2.557	0	50	CFAA	
COc1ccc2nc(CN[C@H]3CCCSC3)[nH]c2c1	584892040	WUKLBEZRBBXRQY-JTQLQIEISA-N	277.393	2.557	0	50	CFAA	
CC(C)(C)C[C@@H](NC(=O)c1ncc[nH]1)c1cccnc1	670462988	QTNAOTPDZGQQQU-GFCCVEGCSA-N	272.352	2.712	0	50	CFAA	
COC[C@@]1(F)CCN(c2ccc3ccccc3n2)C1	1875310093	CSFNBGLRZOCHEQ-OAHLLOKOSA-N	260.312	2.800	0	50	CFAA	
Clc1nc(Cl)c2ccc(Br)n2n1	95629921	BAWWEBPYOBYGPY-UHFFFAOYSA-N	266.913	2.799	0	50	CFAA	in-vitro
CCNC(=O)c1ccc(NCc2cncc(OC)c2C)cc1	631156340	LQDOOEVSPUVTLK-UHFFFAOYSA-N	299.374	2.760	0	50	CFAA	
C[C@H]1CN(C(=O)Cc2ccon2)c2cccc(Cl)c2O1	170089761	ZOWUOIGSBQDHMK-VIFPVBQESA-N	292.722	2.685	0	50	CFAA	
CN(C(=O)Nc1ccccc1N1CCCC1)C1CC1	110086846	UKUVSAVKKBPKDL-UHFFFAOYSA-N	259.353	2.913	0	50	CFAA	
COc1cc([C@H](C)N[C@H](C)[C@H]2CCOC2)ccc1F	110700602	FLOAITLRNRQRGY-LOWVWBTDSA-N	267.344	2.910	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1cccc(F)c1F)c1ccc[nH]1	584907118	WUMYRJJIVJHQAD-JOYOIKCWSA-N	262.259	2.579	0	50	CFAA	
C[C@H](O)c1ccc(CNC(=O)Nc2ncccc2F)cc1	193903607	TUGHZIJMIGNDDX-JTQLQIEISA-N	289.310	2.596	0	50	CFAA	
Cc1nnc(N2CCC[C@@H]2c2nccc(C(F)(F)F)n2)o1	664302611	INUIZGWVFFATAH-MRVPVSSYSA-N	299.256	2.528	0	50	CFAA	
c1cc(C2(c3noc(Cc4cscn4)n3)CCC2)ccn1	664913728	WAFZJRLZLXZGOE-UHFFFAOYSA-N	298.371	2.982	0	50	CFAA	
Cc1cc(Cl)ccc1NC(=O)N1CCOCC1	396285	ZXLXDGMFUMXDCR-UHFFFAOYSA-N	254.717	2.513	0	50	CFAA	
CC[C@H](C)c1c(O)nc(S[C@H](C)CC)[nH]c1=O	5072919	QTZSDMJQYWXVQF-JGVFFNPUSA-N	256.371	2.880	0	50	CFAA	
O=C(Cn1ccc2ccc(F)cc21)NCc1ccco1	12324595	QJIJDDBIAAYYCM-UHFFFAOYSA-N	272.279	2.690	0	50	CFAA	
Cc1ccc(C)c(O[C@H](C)C(=O)NCc2cccnc2)c1	13710440	LSHFEXVVSODKIA-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
CCCNC(=O)C1CCN(Cc2ccc(C)cc2)CC1	16607474	QSAHFTMNSKNHRH-UHFFFAOYSA-N	274.408	2.733	0	50	CFAA	
Cc1cc(C(=O)NCc2ccncc2)c2ccccc2n1	17168285	BTVKEUBNMFTBQP-UHFFFAOYSA-N	277.327	2.868	0	50	CFAA	
CC(C)NC[C@@H](O)CO[C@H]1C[C@H](C)CC[C@@H]1C(C)C	205579095	IXLSSBPTUXEGSB-FPCVCCKLSA-N	271.445	2.823	0	50	CFAA	
CCC[C@@]1(CO)CN(Cc2ccc(Cl)cc2)CC[C@@H]1O	1857712635	JVWJSTPGLGULHQ-HOTGVXAUSA-N	297.826	2.685	0	50	CFAA	
Clc1cc2c(cc1CNCC[C@H]1CCOC1)OCO2	1857736961	SDBIFPHARXNKAB-JTQLQIEISA-N	283.755	2.585	0	50	CFAA	
O=C(O)c1ccc(-c2nccn2CC[C@H]2CCOC2)cc1	1857717641	QWJKIYHFHKZSAC-LBPRGKRZSA-N	286.331	2.675	0	50	CFAA	
CC(=O)Nc1ccc(-c2nccn2[C@H]2CCC[C@@H]2O)cc1	1875249036	GRLRMBCVZLZIIG-GJZGRUSLSA-N	285.347	2.594	0	50	CFAA	
Cc1nc(CN2C[C@H](c3ccccc3C)OC[C@@H]2C)no1	110641079	MQGUSINMIOVWGN-SWLSCSKDSA-N	287.363	2.648	0	50	CFAA	
COCCc1ccccc1NC(=O)c1cnn2ccccc12	341957800	ZUXLHUQCPKJOKH-UHFFFAOYSA-N	295.342	2.776	0	50	CFAA	
C[C@H]1CC[C@@H](Cn2c(O)nc3ccccc3c2=O)C1	359089356	QOQRWJCFFXXYDY-WDEREUQCSA-N	258.321	2.538	0	50	CFAA	
O=C(Cc1n[nH]c2ccccc12)N1CCC2(CC1)CC2	377594461	XAXJTTLICCFSQW-UHFFFAOYSA-N	269.348	2.508	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2CCC[C@H]2CN2CCCC2)c1	263901311	XZBHUSSXJKPLBF-AWEZNQCLSA-N	290.382	2.835	0	50	CFAA	
C[C@H]1CCN([C@@H](C)c2nc(-c3cccnc3)no2)C1	264935320	RCDWLYBNHWVMAQ-QWRGUYRKSA-N	258.325	2.534	0	50	CFAA	
C[C@H]1CCN(C(=O)c2csc(Nc3ccccn3)n2)C1	265598416	LBJSVUJYHNBNFD-JTQLQIEISA-N	288.376	2.764	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2C1	1775982454	LQQOCAMJJULARX-JGPRNRPPSA-N	269.747	2.682	0	50	CFAA	
NC(=O)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1	279115	PXJIGQKRWYJVRW-VIFPVBQESA-N	287.190	2.691	0	50	CFAA	
C[C@@H](CN(C(=O)c1cc(Cl)ccc1F)C1CC1)C(=O)O	237462812	YYLDUDUGNMWSMJ-QMMMGPOBSA-N	299.729	2.804	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](C(=O)O)CC[C@H]2C)cc1C	263472573	DUINYIPOOZLHIO-TZMCWYRMSA-N	275.348	2.629	0	50	CFAA	
Cn1cc(CCCNc2nnc(C(C)(C)C)s2)cn1	269356157	LJUPFKBCDYHNJD-UHFFFAOYSA-N	279.413	2.614	0	50	CFAA	
Cc1ccccc1C[C@@H](C)NCc1cccnc1O	623777627	LRWQYAJIHDIIMP-CYBMUJFWSA-N	256.349	2.816	0	50	CFAA	
c1cn([C@H]2CCOC3(CCOCC3)C2)c(C2CC2)n1	704133972	XHGQXNAKUAMSMH-ZDUSSCGKSA-N	262.353	2.661	0	50	CFAA	
COCC1(CNCc2ccc(F)cc2OC)CCC1	952869340	PSVSSMZXZNJURK-UHFFFAOYSA-N	267.344	2.741	0	50	CFAA	
CC(C)(C)c1cc(C(=O)Nc2cc(F)ccc2N)on1	2325768314	BVBCSKQXBODFNA-UHFFFAOYSA-N	277.299	2.946	0	50	CFAA	
CCOC(=O)c1cnc2cc(-c3ccccc3)nn2c1C	95864	HYVGAWWZBFHDLF-UHFFFAOYSA-N	281.315	2.881	0	50	CFAA	
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1	103824	GHGLCHCHFLVQQJ-YGRLFVJLSA-N	288.347	2.656	0	50	CFAA	
C[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccncc1	192539	KHEWHVOHEMGCGY-GFCCVEGCSA-N	279.343	2.924	0	50	CFAA	biogenic
CN(C)c1ccc([C@@H](O)c2nc3ccccc3n2C)cc1	289310	HFJPVKZJULVAIE-MRXNPFEDSA-N	281.359	2.721	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1cccnc1	306952	WQFUDHJPAAGAFM-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1	309373	BWKBVYBXLBSBIT-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1cccc(OC)c1	441769	QLWDSUPKFMVWAH-UHFFFAOYSA-N	291.328	2.796	0	50	CFAA	
COCc1nnc(NC(=O)CCC2CCCCC2)s1	466068	IWNAXCXSJVPNKG-UHFFFAOYSA-N	283.397	2.984	0	50	CFAA	
Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)O	2732028	VUAUDUXAVGRFTM-BYPYZUCNSA-N	283.072	2.537	0	50	CFAA	
COc1cc2c(cc1-c1ccc3nccn3c1)OCO2	2356154878	NVPSSANJCDKYHF-UHFFFAOYSA-N	268.272	2.739	0	50	CFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSC(=N)N	3157792	UULDNRPGJFTOQX-OUAUKWLOSA-N	272.414	2.617	0	50	CFAA	
Cc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1C(=O)O	110987710	XUGSXJXPSFZZCQ-LLVKDONJSA-N	259.305	2.988	0	50	CFAA	
CC[C@@H](C)N1C(=O)C(=O)N(c2ccc3ccccc3c2)C1=O	4948601	PFSXZGPLTGCULX-LLVKDONJSA-N	296.326	2.934	0	50	CFAA	
CCCNS(=O)(=O)c1c(C)c(C)cc(C)c1C	6078012	SEYBUGOQKQTZER-UHFFFAOYSA-N	255.383	2.609	0	50	CFAA	
CC(=O)c1cnc2nc(-c3ccc(C)cc3)nn2c1C	6760387	IIGFGFWOWDHMQR-UHFFFAOYSA-N	266.304	2.611	0	50	CFAA	
O=C(NCc1cccnc1)c1c[nH]nc1C1CCCCC1	57823597	JWHRLRBXVJXOKL-UHFFFAOYSA-N	284.363	2.782	0	50	CFAA	
CC(C)c1nn(C)cc1C(=O)N[C@H](C)C1CCCC1	344730771	UVSVUPREJUFSOX-LLVKDONJSA-N	263.385	2.852	0	50	CFAA	
O=C(O)c1cccc(/C=C/c2ccncn2)c1Cl	345715749	FITIPSDGLVHVTP-SNAWJCMRSA-N	260.680	2.999	0	50	CFAA	
COc1cccc(CN[C@H]2C[C@H]3CC[C@H]2C3)c1OC	103407258	YBODISMJIJMGPS-OBJOEFQTSA-N	261.365	2.982	0	50	CFAA	
Cc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1	10540214	ZFHQYKQWDRDIAC-UHFFFAOYSA-N	274.408	2.847	0	50	CFAA	
O=C(CCNCCC1=CCCCC1)Nc1cccnc1	65369753	USWSOEKZQBFSTJ-UHFFFAOYSA-N	273.380	2.890	0	50	CFAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)C1CCCC1	347491737	KWRKGCHIYBIANS-UHFFFAOYSA-N	263.385	2.856	0	50	CFAA	
CCC(=O)c1ccc(OCCN2C[C@@H](C)O[C@H](C)C2)cc1	20652537	SWVGZKFTRCVHLX-ZIAGYGMSSA-N	291.391	2.767	0	50	CFAA	
Cc1nc2nc(N)nn2c(C)c1Cc1ccc(Cl)cc1	3883986	VFECTZAACOCVFK-UHFFFAOYSA-N	287.754	2.568	0	50	CFAA	
CC(C)c1csc(CCNC(=O)c2cc[nH]c2)n1	219165874	YSEPAUYRJAJWFL-UHFFFAOYSA-N	263.366	2.567	0	50	CFAA	
Cc1cccc2c1NC(=O)[C@]2(O)CC(=O)c1ccccc1F	253428155	PIRKEIPAYZHHEB-KRWDZBQOSA-N	299.301	2.547	0	50	CFAA	
Cc1cccc2ncn([C@H](C)Cc3ccncc3)c(=O)c12	32520324	WLCNHGJHHMLVPG-CYBMUJFWSA-N	279.343	2.904	0	50	CFAA	
CC(C)c1noc([C@H]2CCCN2C(=O)NC2CCCC2)n1	77504396	FUONDDWXPGARLQ-GFCCVEGCSA-N	292.383	2.982	0	50	CFAA	
Cc1ccccc1C(=O)N1CC[C@@H]2[C@@H](CCCN2C)C1	154919358	LYSNJAZYLMLFML-GOEBONIOSA-N	272.392	2.551	0	50	CFAA	
COc1ccc(CN2CC[C@H](c3nc(C)no3)C2)cc1F	332082413	OCBPRDGNTFQIDI-LBPRGKRZSA-N	291.326	2.515	0	50	CFAA	
COc1cccc(C(=O)N2CC[C@@H](CC3CC3)C2)c1	359698812	YGXFZGBKDGNYNU-ZDUSSCGKSA-N	259.349	2.957	0	50	CFAA	
CCOc1ccc(CNC(=O)CC)cc1OCC	71384655	PCRLEHHBEDSUPN-UHFFFAOYSA-N	251.326	2.510	0	50	CFAA	
CCn1ncnc1CN1CCCC[C@H]1CCc1ccccn1	215854145	CLEFOKYJKYLFCZ-INIZCTEOSA-N	299.422	2.680	0	50	CFAA	
Nc1ccnc(N[C@@H]2CCCN(CC3CCCCC3)C2)n1	72434889	FJBMCAPAETYHKC-CQSZACIVSA-N	289.427	2.515	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)c1ccc(F)cc1	156927921	QGFKMAUBACDVMN-ZLKJLUDKSA-N	291.322	2.670	0	50	CFAA	
CN(Cc1cccc2cccnc12)C(=O)Cc1ccncc1	215706462	KDTXDSYYDOMRPF-UHFFFAOYSA-N	291.354	2.831	0	50	CFAA	
CN1CCC2(CCCN2C(=O)C2=CCCCCC2)CC1	336399060	KRXHUAYPNIUPRL-UHFFFAOYSA-N	276.424	2.964	0	50	CFAA	
CC[C@](OC(C)=O)(c1ccccc1)[C@@H]1CCN(C)C1	71772244	JGSQNSNIRULOTK-CVEARBPZSA-N	261.365	2.807	0	50	CFAA	
CC(C)c1cc(N2CCN(c3ccccc3)CC2)ncn1	336850544	YEPSIMSTWHYVJE-UHFFFAOYSA-N	282.391	2.927	0	50	CFAA	
CCCCOC(=O)COc1cccc(C(F)(F)F)n1	131262080	DXPDTJGMHPJAOB-UHFFFAOYSA-N	277.242	2.823	0	50	CFAA	
O=C1Nc2ccccc2S(=O)(=O)N1CCC1CCCC1	176740776	RLRCQSJWVCXXSI-UHFFFAOYSA-N	294.376	2.803	0	50	CFAA	
Cc1nc2n[nH]c(N)c2c(C)c1-c1ccc2c(c1)OCCO2	426633893	LZLUINDOEIMFGT-UHFFFAOYSA-N	296.330	2.595	0	50	CFAA	
C[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1C(=O)O	97759093	NLLKKUUMSBCHLC-DGCLKSJQSA-N	277.320	2.508	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)N1CCSCC1	92078477	FOFHIHPXXMZQMB-CYBMUJFWSA-N	261.390	2.682	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](N)[C@@H]1c1ccccc1	96949242	MJKHGPRFYGGNRF-OLZOCXBDSA-N	262.353	2.696	0	50	CFAA	
Fc1ccccc1CN1CCCC[C@H]1c1nc[nH]n1	182728542	RLCOIZBUTBTMFI-ZDUSSCGKSA-N	260.316	2.671	0	50	CFAA	
COC(C)(C)CN(C)Cc1cc(O)ccc1Cl	625228745	WKKACSBZKRCBPH-UHFFFAOYSA-N	257.761	2.902	0	50	CFAA	
C[C@H]1CCCN(C(=O)[C@H](C)Cc2ccc(F)cc2)[C@H]1CN	299738440	ATCACFKYFYDCKK-ZENOOKHLSA-N	292.398	2.590	0	50	CFAA	
Cc1ccc(C(=O)NCC[C@H]2CCCN(C)C2)n1C(F)F	534578258	OVZKWKIIOCTHNY-GFCCVEGCSA-N	299.365	2.653	0	50	CFAA	
Cc1ccc(CC2(NC(=O)c3cncc(O)c3)CC2)cc1	534642207	REKLHVTZIVGMOJ-UHFFFAOYSA-N	282.343	2.601	0	50	CFAA	
Cc1cc(NC(=O)N(C)C)n(C2CCCCC2)n1	299775689	HBWVOTAZEBSTSZ-UHFFFAOYSA-N	250.346	2.790	0	50	CFAA	
NC[C@H]1Cc2c(ccc3cc(-c4ncccn4)ccc23)O1	299782752	GPXIULSJSNTBHF-CYBMUJFWSA-N	277.327	2.559	0	50	CFAA	
CC(C)c1cc(CN(C)CC2(CO)CCCC2)no1	670467465	PULMMJPLMCTHGY-UHFFFAOYSA-N	266.385	2.783	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)c2cccn2C2CC2)on1	584887778	VIOPKYVDVPQKCW-UHFFFAOYSA-N	287.363	2.940	0	50	CFAA	
O=C1CC(C2CCC2)=NN1[C@H]1CCOC2(CCCC2)C1	871963671	KLBJOPOXDOTZCC-ZDUSSCGKSA-N	276.380	2.867	0	50	CFAA	
COc1cnccc1C(=O)N1CCC[C@@H]1c1nccs1	1875268163	CBZUAGZFCPSYLE-LLVKDONJSA-N	289.360	2.524	0	50	CFAA	
C[C@@H](NCc1ccccc1-c1cnn(C)c1)c1cnc[nH]1	1875285431	NHCZHDPUHONBJN-GFCCVEGCSA-N	281.363	2.661	0	50	CFAA	
CN1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1C[C@H]1C1CCCCC1	887268678	RJMTUFHKGKGAFG-YVSFHVDLSA-N	290.451	2.898	0	50	CFAA	
CC(C)c1nc(N(C)C[C@@H](C)O)cc(C(C)(C)C)n1	170090319	HYPAHYDZTFTQHA-LLVKDONJSA-N	265.401	2.715	0	50	CFAA	
C[C@@H](NCc1ccnc(Br)c1)[C@@H]1CCCOC1	408518055	SMQIGNWGCCKBTG-ZYHUDNBSSA-N	299.212	2.749	0	50	CFAA	
C[C@H](O)[C@@H]1CCN(C(=O)C[C@@H](C)c2ccc(F)cc2)C1	221764527	CTFBIRFBJKCYBR-MBNYWOFBSA-N	279.355	2.549	0	50	CFAA	
CC(C)CNc1nnc(SCc2cccc(N)n2)s1	191554235	PAUMLIAOARSDGM-UHFFFAOYSA-N	295.437	2.876	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2	1704325215	GDLQXSLFHLZKAE-CZUORRHYSA-N	286.379	2.743	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	136302180	LCEKDNGMTLQWBO-WTTBSCSTSA-N	277.295	2.511	0	50	CFAA	
CCCCCC(=O)Nc1cccc(C(=O)NCCOC)c1	12404355	KYPAARMSNZYTIY-UHFFFAOYSA-N	292.379	2.582	0	50	CFAA	
CC(C)Oc1cccc(C(=O)NCCN2CCCCC2)c1	16603114	PSEKHLXRSISLIC-UHFFFAOYSA-N	290.407	2.690	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@]2(C)C1=O	169683807	RBGOXFSUFTYJQB-NOSGZIGASA-N	267.328	2.697	0	50	CFAA	
C[C@@]1(C2CC2)Cc2nnc(Cc3ccc(O)cc3)n2C1	1857687966	NLURGHHDUNNLPQ-MRXNPFEDSA-N	269.348	2.547	0	50	CFAA	
COc1ccc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)cn1	1857729126	KBTBHVSFHCBPKG-GXTWGEPZSA-N	287.363	2.677	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2cnn3cccnc23)cc1F	446593226	NQQWXOWABGLAMT-NSHDSACASA-N	298.321	2.668	0	50	CFAA	
C[C@@H]1CC[C@@H](CO)CN1c1ccc(C(F)(F)F)cn1	225590944	ZZHHLZCPGUXOEL-NXEZZACHSA-N	274.286	2.698	0	50	CFAA	
CCc1nocc1CN[C@H]1CCCC12CCOCC2	660486023	OZHWGUMGKYJQHD-AWEZNQCLSA-N	264.369	2.676	0	50	CFAA	
Cc1nn(C)cc1CN1CCCSC[C@H]1C(F)(F)F	934239753	ABGGUDORPRQWOQ-NSHDSACASA-N	293.358	2.598	0	50	CFAA	
COC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1	52095	ZWOPFGYQWPGCTC-LBPRGKRZSA-N	299.326	2.879	0	50	CFAA	
Cc1cc(C)c(NC(=O)[C@H](C)Sc2ncn[nH]2)c(C)c1	450622	ZJBRNRGWYSMSDA-NSHDSACASA-N	290.392	2.849	0	50	CFAA	
C[C@H](CN(C)C)[C@@](C)(O)Cc1ccc(Cl)cc1	2018982	KVHHQGIIZCJATJ-RISCZKNCSA-N	255.789	2.831	0	50	CFAA	endogenous,world
CC(C)(C)[C@H]1CCN(C[C@H](O)CC2(O)CCCCC2)C1	878406059	YBNGDIDYVCHGHE-LSDHHAIUSA-N	283.456	2.801	0	50	CFAA	
Nc1ccc(Cl)cc1-c1nc2ccccc2[nH]c1=O	429908	HDTPUFUHXTVJOB-UHFFFAOYSA-N	271.707	2.826	0	50	CFAA	
Cc1cc(C(=O)NC[C@H]2CCCO2)c2cc(F)ccc2n1	536567	LGOKXIWCIYXKCB-GFCCVEGCSA-N	288.322	2.591	0	50	CFAA	
OC[C@H]1CCCN(Cc2ccc(Br)cc2)C1	753251	BIJRDJBDJMIMBS-LBPRGKRZSA-N	284.197	2.653	0	50	CFAA	
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cccnc1	1056203	UZRFNKKKJOFJOE-UHFFFAOYSA-N	295.342	2.570	0	50	CFAA	
O=S(=O)(CCc1ccccc1)CCc1ccccc1	1737016	DKUITGQKEJLOBE-UHFFFAOYSA-N	274.385	2.887	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1)c1ccc2c(c1)OCCO2	2762112	MCMYDHACTOTBNQ-CYBMUJFWSA-N	297.354	2.878	0	50	CFAA	
Cc1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2C)cc1	2837789	AIADGQIMZVHALM-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
CO[C@H]1CCCC[C@H]1NCCc1ccc2c(c1)OCO2	4133196	JPZYFSXOLMVJBX-KGLIPLIRSA-N	277.364	2.505	0	50	CFAA	
COc1ccc(CCN[C@@H]2CCCC[C@@H]2OC)cc1OC	4838072	AGSMUKLNMPEAMR-CABCVRRESA-N	293.407	2.794	0	50	CFAA	
O=C(NCc1ccco1)c1ccc(NC(=O)C2CC2)cc1	4945048	FJXOXOLLADNBBX-UHFFFAOYSA-N	284.315	2.558	0	50	CFAA	
O=C(Nc1cnc[nH]1)Nc1nc(-c2ccccc2)ns1	225552343	QMLSIGWDXSDMNB-UHFFFAOYSA-N	286.320	2.572	0	50	CFAA	
CCc1cc(C(=O)N[C@H](c2ncccc2C)C(C)C)[nH]n1	115406318	KAOVZEGJRWGGCQ-AWEZNQCLSA-N	286.379	2.803	0	50	CFAA	
CC(C)[C@@H](CNCc1cnn(C)c1)Nc1ccccc1	118449350	FOHQNBKOHGBNRM-MRXNPFEDSA-N	272.396	2.646	0	50	CFAA	
C[C@H](C(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21)N1CCSCC1	230175221	LVCQIEQWKCOTGW-APIJFGDWSA-N	296.480	2.603	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H]2OCC[C@H]21)N1CCC[C@@H]1C1CCC1	230277267	COTNYWDFDMFIHV-JJXSEGSLSA-N	292.423	2.918	0	50	CFAA	
CCc1noc(-c2ccc(NC(=O)c3ccncc3)cc2)n1	64580048	NVGOESXMQBZDND-UHFFFAOYSA-N	294.314	2.946	0	50	CFAA	
O=C(O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O	170486	YSTQCTRTEYLKKA-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
C1CCc2[nH]c([C@@H]3CCCN3CCOCC3CC3)nc2C1	328637285	ONUPBJMRJKWRBD-INIZCTEOSA-N	289.423	2.852	0	50	CFAA	
CCc1nccn1S(=O)(=O)c1ccc(Cl)c(C)c1	32497881	QYFJIEIQONDKDF-UHFFFAOYSA-N	284.768	2.644	0	50	CFAA	
COC(=O)c1ccccc1Sc1snnc1C	3125240	LUOWYNSRDKTBKK-UHFFFAOYSA-N	266.347	2.784	0	50	CFAA	
C[C@H](C(=O)Nc1ccc2c(c1)CCC2)c1cncnc1	330277886	OXNPZWZXQCQOCM-NSHDSACASA-N	267.332	2.708	0	50	CFAA	
CC(C)C[C@@H](C(=O)O)n1sc2ccccc2c1=O	32500436	WTOCONRTVKSQIG-JTQLQIEISA-N	265.334	2.735	0	50	CFAA	
CC(C)c1nccn1[C@H]1CCCN(Cc2cc[nH]c(=N)c2)C1	365851472	DRBRPEDKQBOPQX-HNNXBMFYSA-N	299.422	2.651	0	50	CFAA	
O=C(N[C@H]1CCCc2c[nH]nc21)c1cnc2ccccc2c1	342948972	ZCCQHUHDBBOTKI-HNNXBMFYSA-N	292.342	2.765	0	50	CFAA	
CCOC(=O)[C@@]1(c2ccccc2)CCCN=C1OCC	71771520	MGQQXOKAUHRMLG-MRXNPFEDSA-N	275.348	2.716	0	50	CFAA	
c1csc(Cc2noc([C@@H]3CCCCO3)n2)c1	32534807	WJOONDKMXHYURY-JTQLQIEISA-N	250.323	2.964	0	50	CFAA	
O=C(O)c1cccc(CC2CCN(c3cnccn3)CC2)c1	77323387	NFCJEXFJKJSVSF-UHFFFAOYSA-N	297.358	2.634	0	50	CFAA	
COc1cc(-c2noc([C@](C)(OC)C3CC3)n2)cc(C)n1	291151698	ZMQHXFMRFKHTJU-OAHLLOKOSA-N	289.335	2.720	0	50	CFAA	
Cc1noc(-c2ccc(C)c(NC(=O)N3CCCC3)c2)n1	613097497	NRTVFGLUUGOLNX-UHFFFAOYSA-N	286.335	2.981	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CC(=O)N(C)c3ccccc32)c1	178180125	IXCYCQVYQUUFCE-UHFFFAOYSA-N	294.354	2.927	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CC[C@]1(C)O	91676751	XFZFFLMBOBHLIJ-OTYXRUKQSA-N	285.746	2.712	0	50	CFAA	
COC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1	97756948	BDWQUPSPPGZMPA-UHFFFAOYSA-N	290.340	2.544	0	50	CFAA	
CN(Cc1cc(Cl)cn1C)C(=O)c1ncoc1C1CC1	293189081	BBUXHIDWGULQKM-UHFFFAOYSA-N	293.754	2.816	0	50	CFAA	
COC(=O)C1(c2ccc(Br)c(F)c2)CC1	149711868	JXKLZKBJHDSCHN-UHFFFAOYSA-N	273.101	2.793	0	50	CFAA	
CCCCSc1ncc(CN2CCC[C@H](N)CC2)cn1	97259149	RYPZPDSSCNOYID-AWEZNQCLSA-N	294.468	2.682	0	50	CFAA	
Cc1nnc([C@@H](C)NC(=O)c2cc3c(s2)CCCC3)o1	91965576	LCWXARORHAFUBE-MRVPVSSYSA-N	291.376	2.809	0	50	CFAA	
Cc1nc([C@H](C)S(=O)(=O)c2ccc(C)c(C)c2)no1	295393212	RDBGWTJBRBNYGY-JTQLQIEISA-N	280.349	2.530	0	50	CFAA	
Cc1ccc(C)n1CCC(=O)Nc1ccc(O)cc1	253400601	FAJVBIOQYVJJFF-UHFFFAOYSA-N	258.321	2.839	0	50	CFAA	
CC(C)(C)C(=O)OCC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C	149114004	GBMWZXYSDJCJFG-WOPDTQHZSA-N	252.354	2.539	0	50	CFAA	in-vitro
CN[C@@H](CO)c1cccc(-c2cccc(OC)c2)c1	629692696	REZRFECACWKRDL-INIZCTEOSA-N	257.333	2.615	0	50	CFAA	
Cn1ccc2c(-c3n[nH]c(C[C@H]4CCCOC4)n3)cccc21	825640384	NTCFWVCIXLEQFM-GFCCVEGCSA-N	296.374	2.933	0	50	CFAA	
c1ccc2c(c1)CC[C@H](NCCc1nc(C3CC3)no1)C2	584902768	ZSGMHQDBMSHBAX-HNNXBMFYSA-N	283.375	2.637	0	50	CFAA	
O=C(NC[C@H]1CCCN(Cc2ccoc2)C1)C1CCCC1	827720664	IMXAUYVZLMIAOE-CQSZACIVSA-N	290.407	2.798	0	50	CFAA	
C[C@H](C(=O)N(C)Cc1cnc2ccccc2c1)N1CCCC1	584891175	AHCSPOIYQOWFBK-CQSZACIVSA-N	297.402	2.678	0	50	CFAA	
Cc1nc(CC(=O)NCc2cc3ccccc3[nH]2)cs1	670467150	RUCVJXNBBFBWJW-UHFFFAOYSA-N	285.372	2.792	0	50	CFAA	
C=CC(=O)N[C@H]1CCc2nc(C3CCCCC3)[nH]c2C1	1875374885	IMGXYYFRCDRKNH-LBPRGKRZSA-N	273.380	2.617	0	50	CFAA	
CN(Cc1nccn1Cc1ccccc1)[C@@H]1CCCC[C@H]1O	245316832	KTAROAHTJXIZDY-IAGOWNOFSA-N	299.418	2.667	0	50	CFAA	
CCOCCc1nc(COc2ccccc2Cl)n[nH]1	1776005923	QEASFMDWMJKAFA-UHFFFAOYSA-N	281.743	2.616	0	50	CFAA	
Oc1ccc(CCc2nc(-c3ccccn3)no2)cc1	19221689	ZIYYEIGLTUSQDC-UHFFFAOYSA-N	267.288	2.622	0	50	CFAA	
CN1CCCN(Cc2ccccc2C(F)(F)F)CC1	19536221	MZOJPALXLAQJGI-UHFFFAOYSA-N	272.314	2.843	0	50	CFAA	
COC(=O)[C@]1(C(C)C)CCCN(C(=O)OC(C)(C)C)C1	90513087	OTAGNRCLVBQOQE-OAHLLOKOSA-N	285.384	2.833	0	50	CFAA	in-vitro
CC[C@H](NC(=O)/C(C)=C/c1ccco1)[C@@H](O)C(C)C	585091029	MTVROYSNQDZLKQ-VTKSRCSTSA-N	265.353	2.595	0	50	CFAA	
O=C(c1ccccc1-c1ccncc1)N1CC[C@@H](CCO)C1	585129508	MDHRSPLXSBVDJG-AWEZNQCLSA-N	296.370	2.593	0	50	CFAA	
CC[C@@](C)(NC(=O)Nc1cnns1)c1nc(C)cs1	190782292	AEWCPCWEMQNALX-LLVKDONJSA-N	297.409	2.750	0	50	CFAA	
CCNc1cc(C)ccc1NC(=O)c1csnn1	191378191	CVJVWZXJCDJFHM-UHFFFAOYSA-N	262.338	2.531	0	50	CFAA	
Cc1ccc(OC[C@H](O)COCc2ccco2)cc1F	193439037	WTYUSNONHXJZQH-GFCCVEGCSA-N	280.295	2.684	0	50	CFAA	
C[C@@H]1CCn2ncc(C(=O)N3CCc4cc(F)ccc43)c2C1	575061027	VKWZDJUKMDNVFZ-LLVKDONJSA-N	299.349	2.807	0	50	CFAA	
O=C1CC[C@]2(C(=O)O)CCCC=C2N1C1CCCC1	575444810	RJZOHIUAQRKGEO-OAHLLOKOSA-N	263.337	2.690	0	50	CFAA	
CCCCCc1nnc(NC(=O)c2ccno2)s1	1506404421	UDSMDOHTMSZALE-UHFFFAOYSA-N	266.326	2.511	0	50	CFAA	
CC1=NO[C@@H](C(=O)Nc2onc(C)c2-c2ccccc2)C1	1529152308	SEMQHZKUTCPPTC-GFCCVEGCSA-N	285.303	2.753	0	50	CFAA	
O=C(O)[C@H]1CN(CCC(F)(F)F)C[C@@H]1c1ccccc1	211996935	KSIFCHUQQMSFMG-NEPJUHHUSA-N	287.281	2.739	0	50	CFAA	
O=S(=O)(Cc1ccccc1C1CC1)C[C@@H]1CCCO1	341514364	RWGQFMIOVXPWIX-AWEZNQCLSA-N	280.389	2.658	0	50	CFAA	
Brc1cncc(N2C[C@H]3CC[C@H]2C3)c1	252716520	YQPXYWWUHZAGHV-WPRPVWTQSA-N	253.143	2.833	0	50	CFAA	
C[C@@H](c1nnc2n1-c1ccccc1SC2)n1cccn1	1772807507	YBEQMNLQHPELJS-JTQLQIEISA-N	283.360	2.679	0	50	CFAA	
COc1ccc(CNC(=O)Cc2cccs2)cc1OC	5134675	STRNETJOZOQLLA-UHFFFAOYSA-N	291.372	2.624	0	50	CFAA	
C[C@H]1CCc2sc(C(=O)NC3CCN(C)CC3)cc2C1	16605816	ZKVIGGPZVKIWDJ-NSHDSACASA-N	292.448	2.697	0	50	CFAA	
CCc1c(C)[nH]c2c(-c3ccc(OC)cc3)c(C)nn2c1=O	17042573	UQZBGIIKUIMSJO-UHFFFAOYSA-N	297.358	2.877	0	50	CFAA	
COc1ccc(C(C)(C)NC(=O)Cc2ccccn2)cc1	19641855	OJNWYCBOEZRVDZ-UHFFFAOYSA-N	284.359	2.684	0	50	CFAA	
O=C(c1ccns1)N1CC[C@@H]1c1cccs1	1857688124	UXXRTHMZLAAIEG-MRVPVSSYSA-N	250.348	2.792	0	50	CFAA	
O=C(O)Cc1ccccc1-c1ccc([C@@H]2CNC(=O)C2)cc1	1875242340	NTBPUFSEOKQSKB-HNNXBMFYSA-N	295.338	2.584	0	50	CFAA	
O=C1CC[C@H](C(=O)Nc2ccc(Nc3ccccc3)cc2)N1	6658323	GLIIWCMCYDEOEX-OAHLLOKOSA-N	295.342	2.647	0	50	CFAA	in-vitro
Cc1nccn1C[C@@H]1CCCN1C(=O)CC1CC(F)(F)C1	450051397	WIUWFGRLXMIJSS-ZDUSSCGKSA-N	297.349	2.618	0	50	CFAA	
C[C@H]1CN(C(=O)C2(C(=O)O)CC2)CC[C@@H]1c1ccccc1	154931751	UCMROHZYIYSEMK-JSGCOSHPSA-N	287.359	2.503	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CC([C@H]4CCOC4)C3)ccc2n1	373427096	OXJDTZAUOTXRJY-HNNXBMFYSA-N	296.370	2.652	0	50	CFAA	
O=C(O)[C@H]1c2ccccc2OCCN1CCc1ccccc1	903927642	KQDWVHHBHNPCHZ-QGZVFWFLSA-N	297.354	2.749	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@](C)(CC(=O)O)C(F)(F)F	1857781061	IGBGZTIEDVTHHC-SNVBAGLBSA-N	285.262	2.554	0	50	CFAA	
Cc1ccccc1NC(=O)Nc1ccc(C(N)=O)cc1	2881880	KLSSIMKCGDGDNY-UHFFFAOYSA-N	269.304	2.738	0	50	CFAA	
CC(=O)Nc1cccc(CNc2ncncc2Cl)c1	302540416	HMIUEOMICWENIA-UHFFFAOYSA-N	276.727	2.701	0	50	CFAA	
CCc1csc(CN[C@@H]2CCOC3(CCOCC3)C2)n1	77300109	SGBCBTPDNGZVAM-CYBMUJFWSA-N	296.436	2.523	0	50	CFAA	
CNC1(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)CCCC1	2325768360	LPGYLIFIARMJLD-CYBMUJFWSA-N	286.419	2.885	0	50	CFAA	
Cc1oc(-c2ccccc2)nc1CN1CC=C[C@H](C(=O)O)C1	2325783351	QUNJRPUFSLOSHF-AWEZNQCLSA-N	298.342	2.723	0	50	CFAA	
Cc1cc(S(=O)(=O)n2ccnc2)c(Cl)cc1Cl	53221	AKBKEAZGWMSDAV-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
CN1CCC(NCc2ccccc2C(F)(F)F)CC1	214216	RMFVSFFLSPJYGK-UHFFFAOYSA-N	272.314	2.889	0	50	CFAA	
Cc1ccnc(NC(=O)CSc2nc3ccccc3[nH]2)c1	243871	GDBCENVUCFXJQY-UHFFFAOYSA-N	298.371	2.997	0	50	CFAA	
CCCN1CCC(NCc2ccc(F)cc2)CC1	248238	AIYRXRFTMFTKOD-UHFFFAOYSA-N	250.361	2.790	0	50	CFAA	
COc1ccc(-c2nc(C)sc2CC(=O)O)cc1	256567	GMCPJQBHRRYPTP-UHFFFAOYSA-N	263.318	2.754	0	50	CFAA	
O=C(Cn1c2ccccc2n2ncnc12)c1cccs1	268668	JWAWJPLCMJABNS-UHFFFAOYSA-N	282.328	2.628	0	50	CFAA	
CCCCc1cc(=O)oc2cc(OCC(=O)O)ccc12	2094099	JLZMMXHFTDPQPW-UHFFFAOYSA-N	276.288	2.599	0	50	CFAA	biogenic
NCCCCCCNC(=O)c1ccc2ccccc2c1O	2163977	VICFXIZTCZMZNA-UHFFFAOYSA-N	286.375	2.794	0	50	CFAA	
C[C@H]1CC(=O)c2cn3c(nc2C1)nc1ccccc13	2340034	GXHXLXYASMCMGV-SECBINFHSA-N	251.289	2.648	0	50	CFAA	
CCOC(=O)CC(=O)c1cccc(C(F)(F)F)c1	2575917	YCHPVUWFIZXXPI-UHFFFAOYSA-N	260.211	2.841	0	50	CFAA	
Clc1ccccc1OCCOCCN1CCCC1	2894409	MZBIYLBEROZQSO-UHFFFAOYSA-N	269.772	2.831	0	50	CFAA	
Fc1ccc(C2(CNc3ncnc4oncc34)CC2)cc1	225503605	PFUKULKMNPIHOR-UHFFFAOYSA-N	284.294	2.901	0	50	CFAA	
N[C@@H]1CC[C@@H]2CN(Cc3ncc(-c4ccccc4)s3)C[C@@H]21	225616055	UVTCEELAJRNNTR-QLFBSQMISA-N	299.443	2.979	0	50	CFAA	
O=C(O)c1cnc2cc(Cl)cc(Cl)c2c1O	8648555	DEBOCPZCSPMQBS-UHFFFAOYSA-N	258.060	2.945	0	50	CFAA	
CCOC[C@H](O)CN1CC[C@H](C)C[C@H]1c1ccc(C)o1	247690861	VWUDWBMFYYVTBC-CFVMTHIKSA-N	281.396	2.758	0	50	CFAA	
Cc1nnc([C@H](C)N2C[C@H](c3ccccc3)O[C@H](C)C2)o1	229484138	MKKAWVDBZHAJQO-TYNCELHUSA-N	287.363	2.901	0	50	CFAA	
Cc1nnc2ccc(Oc3ccc(Cl)cc3)nn12	22077435	QAQCLPGLTZQFRK-UHFFFAOYSA-N	260.684	2.878	0	50	CFAA	
O=C(CCc1ccoc1)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	331535790	NRAKDPQVGIMIJW-ARFHVFGLSA-N	291.391	2.754	0	50	CFAA	
CCn1cnnc1NC(=O)C[C@H]1CCCCC1(C)C	330638358	OQMVAECXHWUVDE-LLVKDONJSA-N	264.373	2.843	0	50	CFAA	
Cc1ccc2[nH]c(CN[C@@H]3CCC(=O)NC3(C)C)cc2c1C	338474440	RLLCODLKVDQCHJ-MRXNPFEDSA-N	299.418	2.932	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)Nc2ccc3c(n2)CCC3)c2nccn21	333218034	VJNWCCIHPCBBFA-GWCFXTLKSA-N	297.362	2.594	0	50	CFAA	
CCOC(=O)c1nccn1C[C@@H](OC)c1cccs1	71416241	GLWYDXAZORTJSZ-SNVBAGLBSA-N	280.349	2.509	0	50	CFAA	
C[C@H](C(=O)N(C)CC1(CO)CCCC1)c1ccc(O)cc1	220539920	AYPQCOWRBXKOJA-ZDUSSCGKSA-N	291.391	2.507	0	50	CFAA	
CCO[C@H]1CN(c2nc3ccc(Cl)cc3s2)C[C@@H]1O	223746216	OCDYEFUMHWHUKA-QWRGUYRKSA-N	298.795	2.536	0	50	CFAA	
c1ccc(CN(CCn2cccn2)Cc2ccco2)nc1	426420459	DBMCCYBQHUQLNP-UHFFFAOYSA-N	282.347	2.574	0	50	CFAA	
CCc1nc(C(C)C)ccc1C(=O)N(C)Cc1cnccn1	293749997	QDWJZYPQPBNWLV-UHFFFAOYSA-N	298.390	2.830	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	235777265	CSZGBLQELAAZIK-TXFQPVFDSA-N	289.306	2.596	0	50	CFAA	
C[C@]1(c2ccccc2)CCC(=O)N(CC2CCNCC2)C1	91536149	PADJSIXXLMJUPM-SFHVURJKSA-N	286.419	2.566	0	50	CFAA	
CCSCCC(=O)NCc1c(C)nn(C(C)C)c1C	244647112	GVJHTWBYLGGBEV-UHFFFAOYSA-N	283.441	2.840	0	50	CFAA	
C[C@H](NCc1ccc(-n2ccnc2)c(F)c1)c1nccn1C	182602047	FQNAFZYUKIDSMY-LBPRGKRZSA-N	299.353	2.596	0	50	CFAA	
COCc1noc(CN2c3ccccc3SC[C@@H]2C)n1	182691001	JZZGYKKOSMMZQU-JTQLQIEISA-N	291.376	2.717	0	50	CFAA	
C[Si](C)(C)C1=C([N+](=O)[O-])[C@H]2C[C@H]1[C@]13O[C@@]21[C@H]1C=C[C@H]3C1	257359073	YFBDGYMNGLITOL-WWWCHNLZSA-N	289.407	2.758	0	50	CFAA	
N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1Cc1ccco1	252500239	SPXVRZDMBXJUKS-UHFFFAOYSA-N	294.314	2.918	0	50	CFAA	
CCOC(=O)c1ccc(F)c(Br)c1F	263625420	ZVLLZRSPVUMKGS-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
Cc1cc(CN(C)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)ccn1	534650531	XNCRKFHEERARKA-NWANDNLSSA-N	273.380	2.720	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@H](c2nccn2C)C(C)C)on1	534634240	IQSSYYMPZNXXNQ-ZDUSSCGKSA-N	290.367	2.659	0	50	CFAA	
Fc1ccc(-c2ccc(N3CCO[C@@H](C4CC4)C3)nn2)cc1	1506404371	HHFGQVNSHBWILR-MRXNPFEDSA-N	299.349	2.898	0	50	CFAA	
CN(CCC1(O)CCCC1)C[C@H]1CCOC(C)(C)C1	823689955	IARZFLNSLVPJCB-AWEZNQCLSA-N	269.429	2.819	0	50	CFAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)NCc1noc(C(C)C)n1	827688889	APBMRGFCIIWUSX-OAHLLOKOSA-N	297.358	2.913	0	50	CFAA	
COc1cccc(C)c1C(=O)NCc1ccc(C)o1	824795570	HTTFWTKTYONFKN-UHFFFAOYSA-N	259.305	2.835	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cccn(C3CC3)c2=O)c2ccccc21	864886759	CMWKAWZDJKGMMM-GFCCVEGCSA-N	294.354	2.947	0	50	CFAA	
CC1(C)CC[C@H](N2CC[C@@H](NC(=O)C3CCC3)C2)C1	685939789	JNWUIPRLSBWYKX-KGLIPLIRSA-N	264.413	2.556	0	50	CFAA	
CC(C)(C)OC(=O)NCC[C@@H]1CCN[C@H](C(F)(F)F)C1	1875358357	SQGXREMPRMTUOG-UWVGGRQHSA-N	296.333	2.832	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CCC[C@@H]2c2n[nH]c(C)n2)c1	1775999299	INGULGUHYKIXRE-CQSZACIVSA-N	284.363	2.707	0	50	CFAA	
Cc1nc(N[C@@H]2C=C[C@H](CO)C2)ccc1Br	277318190	XFZPDDRBMZGSLY-VHSXEESVSA-N	283.169	2.501	0	50	CFAA	
CCC[C@H]1CCCCN1c1cc(Cl)nc(N)n1	170591370	JWFLBGBLOGYTIS-VIFPVBQESA-N	254.765	2.871	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)Nc1cnns1	192343708	NIJWVLPRBSBABB-BBBLOLIVSA-N	266.370	2.723	0	50	CFAA	
O=C(c1ccc2nccnc2n1)N1CCCC2(CCCC2)C1	564043594	ZTKIFDWHZMIYKG-UHFFFAOYSA-N	296.374	2.821	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ncccn1	585128379	ZTJIZCDDPGVXDA-XQLPTFJDSA-N	285.391	2.966	0	50	CFAA	
CCC(NC(=O)[C@H](C)OC[C@@H]1CCCO1)(C1CC1)C1CC1	585124058	YRYTYGLEAOTJAJ-WFASDCNBSA-N	295.423	2.656	0	50	CFAA	
CCCSCC(=O)N1CCCC[C@H]1CCCOC	1506406749	FYBAJNSYSFXXOP-ZDUSSCGKSA-N	273.442	2.937	0	50	CFAA	
Cc1[nH]nc(Cc2ccc(N3CCOCC3)cc2)c1Cl	1772707563	VYBQHRRTMHEXTF-UHFFFAOYSA-N	291.782	2.799	0	50	CFAA	
C[C@H]1C=C[C@H](C)[C@]2(CO)c3ccccc3CC[C@]12CO	5920689	AHQMSWCYEFWDGV-DFEHZGFQSA-N	272.388	2.684	0	50	CFAA	
CCOc1ccc(/C=C/C(=O)NCc2cccnc2)cc1	12138362	UYODOBIKGVRSDT-JXMROGBWSA-N	282.343	2.810	0	50	CFAA	
COc1ccc(CCCc2nnc(S)o2)cc1	13111653	JDQLGVUTWWFGPG-UHFFFAOYSA-N	250.323	2.542	0	50	CFAA	
NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1	13531739	NFUYVKMAGIJYKB-UHFFFAOYSA-N	255.243	2.597	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1ccc(N2CCCCC2)cc1	14400052	ZRLJJVGDXAUCKC-MRXNPFEDSA-N	288.391	2.586	0	50	CFAA	
COc1cccc(-c2nccn2C2CCOCC2)c1OC	1857677701	AAWSHJHPDBYZLN-UHFFFAOYSA-N	288.347	2.919	0	50	CFAA	
CC(C)(CN[C@H]1C[C@H](c2ccccc2)C1(C)C)C(N)=O	123683948	GUZJPRLXYBUSRJ-KGLIPLIRSA-N	274.408	2.670	0	50	CFAA	
COC(=O)c1cccc(-c2csc(-c3cnn(C)c3)n2)c1	133044961	CPIWFYDIRCVXJJ-UHFFFAOYSA-N	299.355	2.997	0	50	CFAA	
COC[C@@H](NC(=O)c1cc2ccccc2o1)C1CC1	151967910	RWFJCEZNCKLFDE-GFCCVEGCSA-N	259.305	2.588	0	50	CFAA	
O=C([C@@H](O)c1cccc(C(F)(F)F)c1)N1CC=CCC1	803059387	MRLXFLJELYVZKG-LBPRGKRZSA-N	285.265	2.527	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)OCC2CC2)cn1	835085236	YUFRATBEUFXWBB-UHFFFAOYSA-N	276.336	2.633	0	50	CFAA	
CC(C)(C)[C@H]1COC(C2=N[C@@H](C(C)(C)C)CO2)=N1	219762073	DMAXOMSMCSRQLF-NXEZZACHSA-N	252.358	2.673	0	50	CFAA	
c1ccc(CCN2CCC(N3CCCC3)CC2)cc1	182050	AAJHNYYYUDQXQQ-UHFFFAOYSA-N	258.409	2.789	0	50	CFAA	
COc1ccc(CCN[C@@H]2CCCC[C@H]2OC)cc1	292699	KGOUXTPCLRWHSH-HZPDHXFCSA-N	263.381	2.785	0	50	CFAA	
Cc1nc(C(F)(F)F)sc1NC(=O)C12CC1C2	2325900609	BRCPQKOBABTZDL-UHFFFAOYSA-N	262.256	2.819	0	50	CFAA	
Cc1nnc(CN2CC[C@H]2c2ccc(F)cc2)s1	299759076	NMEFAYVKUBWPKM-LBPRGKRZSA-N	263.341	2.933	0	50	CFAA	
CCOC(=O)[C@@H](c1nc(C2CC2)n[nH]1)C1CCCCC1	65395052	GDTDVBOCELVUKC-GFCCVEGCSA-N	277.368	2.909	0	50	CFAA	
CC(C)N(C(=O)c1ccccc1-c1cncc(N)n1)C(C)C	2100483499	ZCPRQZPOQFNXFT-UHFFFAOYSA-N	298.390	2.985	0	50	CFAA	
CC1(C(=O)N2CCCc3c(Cl)ccnc32)CC1	2325791587	UXEMCTXHZXIMOD-UHFFFAOYSA-N	250.729	2.814	0	50	CFAA	
COc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	342925	OJWGTYNLVIETLZ-QWHCGFSZSA-N	277.320	2.525	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc(CC(=O)O)cc2)c(C)o1	352204	XBMLNFAMHUBRHE-UHFFFAOYSA-N	273.288	2.776	0	50	CFAA	
CC(=O)N(CCCN(C)C)[C@H](C)CCC=C(C)C	2139596	JIIGUTTXPVYNLF-CQSZACIVSA-N	254.418	2.922	0	50	CFAA	biogenic
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1	2497690	RZMUABAAIKIJCD-HNNXBMFYSA-N	279.343	2.676	0	50	CFAA	biogenic
CCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12	3254706	CXDORXIATYSKJM-UHFFFAOYSA-N	292.338	2.925	0	50	CFAA	
Cc1cccnc1NC(=O)[C@]1(C)CC1(Cl)Cl	4749954	WASQRJUAISYDGP-JTQLQIEISA-N	259.136	2.912	0	50	CFAA	
O=C(NC1CCCCCC1)C(=S)NC1CCCC1	4828575	CGQAHHUSQBHZPC-UHFFFAOYSA-N	268.426	2.685	0	50	CFAA	
CCc1nnc2sc(COc3ccc(C)cc3)nn12	4838166	ASZPWSHCHDFYPI-UHFFFAOYSA-N	274.349	2.636	0	50	CFAA	
O=C1c2ccccc2C(=O)N1Cc1ccnc(Cl)c1	51395936	BQTCJOSHIVQMEP-UHFFFAOYSA-N	272.691	2.531	0	50	CFAA	
CCc1ncc(CN2CCC[C@H]2c2cccnc2)cn1	414447332	ZTFKCEQWYSCFEL-HNNXBMFYSA-N	268.364	2.771	0	50	CFAA	
CCCc1nc(C)cc(N2CCC[C@H](c3cc[nH]n3)C2)n1	67688531	OETCZACPJJRAST-ZDUSSCGKSA-N	285.395	2.845	0	50	CFAA	
Cc1nc([C@H](C)O)n(-c2cc(Cl)ccc2Cl)n1	67894524	ZILKUIRTNDNEFC-LURJTMIESA-N	272.135	2.936	0	50	CFAA	
Cc1ccccc1-c1noc(CNCCc2ccccn2)n1	65425422	AMXFTDBUBLESHD-UHFFFAOYSA-N	294.358	2.772	0	50	CFAA	
CCCc1ccc(C(C)=O)cc1CN1CCOCC1	22064658	XETJUCOBCWZJKX-UHFFFAOYSA-N	261.365	2.674	0	50	CFAA	
O=c1cc(CO)occ1OCc1c(F)cccc1Cl	1393767	IFVVRAQFBJPQMF-UHFFFAOYSA-N	284.670	2.504	0	50	CFAA	
CCOC(=O)c1nc(Br)sc1Cl	31772027	GNUVSLOHOLUDJE-UHFFFAOYSA-N	270.535	2.736	0	50	CFAA	
CN(CCc1ccccc1C(=O)O)C(=O)OC(C)(C)C	123208148	USZLAIJQIHIJIJ-UHFFFAOYSA-N	279.336	2.794	0	50	CFAA	
COC[C@@H]1CCN(c2cc(C(C)C)nc3cc(C)nn23)C1	72439913	JNLRHBNLWDCZHU-CYBMUJFWSA-N	288.395	2.634	0	50	CFAA	
O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@@H]1C1CC1	363384968	RWVQITCNYREAOR-QGZVFWFLSA-N	295.386	2.816	0	50	CFAA	
CCN(Cc1cccnc1)C(=O)c1ccc(O)cc1C	219744062	CAKHVYSUNBUMFN-UHFFFAOYSA-N	270.332	2.758	0	50	CFAA	
COc1cccc2ccn(CC(=O)NCc3ccccc3)c12	32104360	BOLKAINZCMRHQE-UHFFFAOYSA-N	294.354	2.966	0	50	CFAA	
COc1ccc(Cl)c2c1C(=O)C[C@@H](CCC(=O)O)C2	71772501	FVGSAGWTPLWYJG-QMMMGPOBSA-N	282.723	2.959	0	50	CFAA	
O=C(NCCCC(F)(F)F)c1ccnc2ccncc12	241326084	LZEAFNNOWRRRMH-UHFFFAOYSA-N	283.253	2.702	0	50	CFAA	
CN1CCCC12CCN(C(=O)c1sccc1F)CC2	334234776	GUGLFTPJPAHJBG-UHFFFAOYSA-N	282.384	2.588	0	50	CFAA	
CN1CCC(N(Cc2cccnc2)Cc2ccco2)CC1	72139107	FBVKNGYMEFCAND-UHFFFAOYSA-N	285.391	2.771	0	50	CFAA	
Fc1ccc2c(=N[C@H]3CCCOCC3)[nH]ccc2c1	335485740	YDHWEMWZRFCUGM-ZDUSSCGKSA-N	260.312	2.777	0	50	CFAA	
O=C(c1cnn2c1CCC2)N1CC=C(c2ccccc2)CC1	336232583	SHXUQIKFNXVPTR-UHFFFAOYSA-N	293.370	2.759	0	50	CFAA	
Cc1c(-c2ccc(N(C)C)nc2)c(C(F)(F)F)nn1C	426584818	PTGLIZQJLXDAIN-UHFFFAOYSA-N	284.285	2.875	0	50	CFAA	
Oc1ccc(-c2nc([C@H]3CCOC3)no2)cc1Cl	87810073	LRDBJNXAYPUYNA-QMMMGPOBSA-N	266.684	2.600	0	50	CFAA	
COc1cccc2c1ccn2CCC(=O)NCc1ccco1	40287253	ZZEKBJDYRAZNJN-UHFFFAOYSA-N	298.342	2.949	0	50	CFAA	
COC(=O)c1ccnc(Oc2cccc(C(C)=O)c2)c1	83251936	OQDCTMHZTJSSLK-UHFFFAOYSA-N	271.272	2.863	0	50	CFAA	
Cc1cnccc1CNC(=O)CCc1ccc(N(C)C)cc1	221413291	QSNLOOWAJIDVTJ-UHFFFAOYSA-N	297.402	2.705	0	50	CFAA	
O=C(CNC1(c2cccc(Cl)c2)CC1)NC1CCCC1	179678200	HFSBOZKGABHNED-UHFFFAOYSA-N	292.810	2.978	0	50	CFAA	
N#Cc1ccccc1CN1Cc2ccccc2[C@H](O)C1	91745357	HVICWZVVLHNESS-QGZVFWFLSA-N	264.328	2.607	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)C1(COC)CCC1	97785151	ZSZIDCGCWUJBPU-CQSZACIVSA-N	276.380	2.808	0	50	CFAA	
CSCCCN1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1	91445190	KQAWCHWFVZVEAL-UONOGXRCSA-N	279.405	2.540	0	50	CFAA	
CCNc1ccc(CC[C@@H]2COc3ccccc3O2)nn1	243893738	ATMMLGRLHIKQEF-CYBMUJFWSA-N	285.347	2.681	0	50	CFAA	
CC1(C)[C@H](NC(=O)C2CCCCCC2)[C@@H]2CCO[C@H]21	607321183	JEZNKPNPEQSHMG-BFHYXJOUSA-N	265.397	2.887	0	50	CFAA	
Cc1nc([C@@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)n[nH]1	825262042	CCMFMSRWNHHFPA-MRXNPFEDSA-N	287.363	2.984	0	50	CFAA	
Cc1ccc(NCCCNC2Cc3ccccc3C2)nc1	825195430	WTVIICLJBBJTQC-UHFFFAOYSA-N	281.403	2.949	0	50	CFAA	
COc1ccc2nc(CNC(=O)c3cc(C)oc3C)[nH]c2c1	670449716	GNPSGCSNNJKUCB-UHFFFAOYSA-N	299.330	2.711	0	50	CFAA	
Fc1ccccc1-c1ccnc(N2C[C@@H]3C[C@H]3C2)n1	1875286826	IEFZIJHBIPXYFY-QWRGUYRKSA-N	255.296	2.739	0	50	CFAA	
CNCC(=O)Nc1cc(Cl)ccc1N1CCC[C@@H](C)C1	952967495	HZXALJNLWMZOJU-LLVKDONJSA-N	295.814	2.734	0	50	CFAA	
CNC(=O)N(C)c1ccc(Nc2nc(C)cc(C)n2)cc1	882905543	JULKBMXYCJYAJB-UHFFFAOYSA-N	285.351	2.613	0	50	CFAA	
COc1ccccc1CNC(=O)Oc1ccccc1	16247611	UDUWEAUJPVPJPS-UHFFFAOYSA-N	257.289	2.984	0	50	CFAA	
C[C@@](O)(CNc1nc2ccccc2[nH]1)c1cccs1	301881147	LYCZNWFGYUKSOO-CQSZACIVSA-N	273.361	2.944	0	50	CFAA	
Cc1cc(F)ccc1[C@@H](C)n1cc(C2(O)CCC2)nn1	899735843	RTILUGAYVSSEOK-LLVKDONJSA-N	275.327	2.706	0	50	CFAA	
CCN(CCN(C)C)Cc1c(F)cccc1Cl	19634831	KFOKWSVHXZISKF-UHFFFAOYSA-N	258.768	2.863	0	50	CFAA	
CC(C)NC(=O)c1ccc(F)c(Br)c1	38537080	OSVMIZLXXGLNLT-UHFFFAOYSA-N	260.106	2.726	0	50	CFAA	in-vitro
C[C@H](NCC[C@@H](C)[S@](C)=O)c1cccc(F)c1	170062298	VZPMYKGIYHGDSO-RLFDGXBXSA-N	257.374	2.633	0	50	CFAA	
C[C@H](CN[C@H]1CCCc2cc(F)ccc21)[S@](C)=O	170064121	XYRBNYANTRFYAO-RHXQLXPWSA-N	269.385	2.560	0	50	CFAA	
COc1cc(OC)c(NC(=O)C2=CCOCC2)cc1Cl	170597738	VSQQXAXAIDFKOH-UHFFFAOYSA-N	297.738	2.642	0	50	CFAA	
C[C@@H]1CN(C/C=C/c2ccccc2)C[C@]2(CCOC2)O1	280154327	DWSRFXOTNHZXJG-AJFISWQDSA-N	273.376	2.580	0	50	CFAA	
CC[C@@H](c1ccccc1)c1nnc2n1CC[C@H](C(=O)OC)C2	601043813	BXEIBUSBJXFFBU-KBPBESRZSA-N	299.374	2.555	0	50	CFAA	
CCC(C)(C)CNC(=O)N1CCC(c2ccnn2C)CC1	190775449	ZPVMOYFBQKJRIJ-UHFFFAOYSA-N	292.427	2.745	0	50	CFAA	
CC[C@H](C(=O)N(C)[C@H](C)c1ccccc1)N1CCCC1=O	193027583	XEEVPKIZCGGAJV-UKRRQHHQSA-N	288.391	2.607	0	50	CFAA	
CCCc1noc(CN2CCC[C@@]2(CCC)COC)n1	194933983	JNKUMAOELYVNPW-HNNXBMFYSA-N	281.400	2.803	0	50	CFAA	
CC[C@@H]1CCCC[C@H]1CNC(=O)NCC1CCNCC1	581933623	PNFVZCPKCLXSPZ-CABCVRRESA-N	281.444	2.502	0	50	CFAA	
O=C(Nc1cnn2c1NCCC2)c1c(F)cccc1Cl	1506399566	HQZLAWHHADVWPL-UHFFFAOYSA-N	294.717	2.744	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	609123	WSUWBMOHEDUZHY-QWRGUYRKSA-N	276.336	2.530	0	50	CFAA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCOCC1	476394	KEBHAGCGNZKVDO-DUXPYHPUSA-N	286.158	2.865	0	50	CFAA	
CCN1CCC[C@H]1CN[C@H](C)CCc1ccc(O)cc1	250220493	DRVBCMIKNHMZNH-ZBFHGGJFSA-N	276.424	2.787	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1	19733539	YDTOKHWWMIXCQB-UHFFFAOYSA-N	263.318	2.501	0	50	CFAA	
COc1ccccc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C	2389126	HTVHHPNRENCUJY-NSHDSACASA-N	295.335	2.736	0	50	CFAA	in-vitro
CCOP(=O)(CN1C(=O)c2ccccc2C1=O)OCC	2306269	IUZMHUAHKBHJFY-UHFFFAOYSA-N	297.247	2.506	0	50	CFAA	in-vitro
CCCC[C@H](C)C(=O)Nc1ccc(C(=O)N(C)C)cn1	241930295	UHKSLQBMXVYZSQ-NSHDSACASA-N	277.368	2.548	0	50	CFAA	
CCOCC(=O)Nc1nc2ccc(OCC)cc2s1	2852750	BGHFJJIGNOAGCY-UHFFFAOYSA-N	280.349	2.670	0	50	CFAA	
CCOC(=O)c1cc(O)c2c(cnn2[C@H]2CCCCO2)c1	115332151	VORDQTLCWUKJBM-CYBMUJFWSA-N	290.319	2.618	0	50	CFAA	
COC(=O)c1sc(NC[C@H]2CC[C@H](C3CC3)O2)nc1C	722314961	KOUCBPYBWFOIFR-GHMZBOCLSA-N	296.392	2.608	0	50	CFAA	
O=S(=O)(Nc1ccncc1)c1ccc(Cl)cc1	37583	XREIWXALDBVKJI-UHFFFAOYSA-N	268.725	2.536	0	50	CFAA	
CCN1CCC[C@H](NC(=O)c2scc3c2CCCC3)C1	104179	RHIXRBZSWUWWFN-ZDUSSCGKSA-N	292.448	2.841	0	50	CFAA	
CN1CCN(C2CCC(c3ccccc3)CC2)CC1	22045005	QTZXULLYRHVPGU-UHFFFAOYSA-N	258.409	2.960	0	50	CFAA	
Cn1ncc2ncc(-c3ccc(OC4CC4)nc3)cc21	2325787312	RUXVWRKNHOGCTA-UHFFFAOYSA-N	266.304	2.572	0	50	CFAA	
COc1ccc(CN(C)C2=NC[C@H](c3ccccc3)N2)cc1	2325864743	YRZNBOKUAJGDQN-QGZVFWFLSA-N	295.386	2.828	0	50	CFAA	
Cc1cc(NC(=O)Cc2ccc(Cl)cc2)no1	31709	SSBXKFKVAUMZGV-UHFFFAOYSA-N	250.685	2.818	0	50	CFAA	
CCOc1ccc(CSC2=NCCN2)cc1Cl	273485	IXNYIUDJUMNABT-UHFFFAOYSA-N	270.785	2.931	0	50	CFAA	
O=C1CCCN1CCSC(=S)N1CCCCCC1	207613	JMOKPXNPSIZAMG-UHFFFAOYSA-N	286.466	2.503	0	50	CFAA	
COc1ccc(CNCc2ccccc2)c(OC)c1	280945	NUNNRGRUURRZRA-UHFFFAOYSA-N	257.333	2.994	0	50	CFAA	
O=C(Oc1cccccc1=O)c1ccc(Cl)cc1	348161	OKDFZAFEHHAKMT-UHFFFAOYSA-N	260.676	2.919	0	50	CFAA	biogenic
Cc1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl	367707	WBGBVVKOACEBGE-UHFFFAOYSA-N	282.752	2.844	0	50	CFAA	
COc1ccc(OCCC(=O)Nc2nccs2)cc1	621204	VRVAHCRMDQSTKZ-UHFFFAOYSA-N	278.333	2.559	0	50	CFAA	
COc1cccc(C(=O)N2CCc3ccccc32)c1OC	1619037	AWLWIOHTOUQMTJ-UHFFFAOYSA-N	283.327	2.907	0	50	CFAA	
CCN(CC)CCNC(=O)Oc1c(C)cccc1C	1995405	XUCMTIVZUGXFBN-UHFFFAOYSA-N	264.369	2.734	0	50	CFAA	
Cc1cccc(CN(CCCN(C)C)CCCN(C)C)c1	2489916	JPSUVWKVJVULMG-UHFFFAOYSA-N	291.483	2.700	0	50	CFAA	
CSC(C)(C)[C@H](N)C(=O)NCc1cc2ccccc2o1	2356151296	BUIVLGXFMAZGLW-CYBMUJFWSA-N	292.404	2.518	0	50	CFAA	
CCCOc1ccc(CSc2nnc(CC)n2N)cc1	3002368	ULRNLAQQTCQKRG-UHFFFAOYSA-N	292.408	2.635	0	50	CFAA	
CN(C)CC(=O)N1c2ccccc2CCc2ccc(N)cc21	3683828	FSWSSSCWSMLDKV-UHFFFAOYSA-N	295.386	2.594	0	50	CFAA	
CCSc1cncc(N2C[C@H](C)O[C@H](C)[C@@H]2C)n1	225460848	WBWYLBFNSADNNM-GARJFASQSA-N	267.398	2.591	0	50	CFAA	
O=C(Cc1ccc(F)cn1)NC1CCCCCC1	225500917	LYWNBEALPZKYQY-UHFFFAOYSA-N	250.317	2.602	0	50	CFAA	
CCCCOCC(=O)Nc1ccnn1[C@@H](C)CC	55401787	MSKZRVHICQUDDC-NSHDSACASA-N	253.346	2.609	0	50	CFAA	
CCn1ccc(CN(C)Cc2cccc(OC)n2)c1	225601491	VMQNRUORVDKKLG-UHFFFAOYSA-N	259.353	2.544	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)c1cnc(C2CC2)nc1	102545874	GMJGFAWKJZGGPJ-NSHDSACASA-N	282.347	2.548	0	50	CFAA	
OC[C@@H](C[C@H](O)c1ccccc1)Nc1ccccc1	22017396	BXDZWKOPJHTGKB-CVEARBPZSA-N	257.333	2.583	0	50	CFAA	
COc1ccc(C=O)cc1Oc1nc(Cl)ncc1F	2029081	HNSQKDSAPZUOBX-UHFFFAOYSA-N	282.658	2.883	0	50	CFAA	
O=C(Nc1ccccc1F)c1cccc(-n2cncn2)c1	115315083	OHFPZLJRLZFGIR-UHFFFAOYSA-N	282.278	2.659	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCc2ccc(F)cc2)cs1	20201022	OYEANJWCMDMGDQ-UHFFFAOYSA-N	291.347	2.949	0	50	CFAA	
CN1[C@H]2CC[C@@H]1CN(C(=O)C1(C)CCCCC1)CC2	67755696	HJSZUMSDTFJUQL-UONOGXRCSA-N	264.413	2.652	0	50	CFAA	
C[C@@]1(O)CCN(C(=O)NCc2cccc3ccccc23)C1	252536340	IEWUGWMAVDEGCZ-QGZVFWFLSA-N	284.359	2.506	0	50	CFAA	
CCN(C[C@H]1CCCO1)C(=O)c1cccc(-c2cn[nH]c2)c1	67921831	OZJPVUPTJYMHBD-MRXNPFEDSA-N	299.374	2.718	0	50	CFAA	
Cc1nc(C)c(C(=O)NCc2c(F)ccc(C)c2F)o1	216119173	NGDMFCRCOJDOPN-UHFFFAOYSA-N	280.274	2.808	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)c1ccc2cccnc2n1	67727091	WDTQTTLAGJMSAU-UHFFFAOYSA-N	292.342	2.605	0	50	CFAA	
O=C1[C@H](SCCO)CCCN1c1ccccc1Cl	603312072	MPUSXXLCFURTEC-GFCCVEGCSA-N	285.796	2.561	0	50	CFAA	
O=C(O)c1cccc2c1C(=O)N(Cc1ccc(F)cc1)C2	4343040	UYJYMHDTRFEHIV-UHFFFAOYSA-N	285.274	2.680	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)[C@@H]2CN(C)C[C@@H]2C)c2ccccc21	253432414	YYMZOAOKBYQABS-KOZAUXTDSA-N	272.392	2.549	0	50	CFAA	
CCN(C(=O)CCOC)c1ccc(Cl)c(F)c1	253430978	YYBBFJCDOHIUPY-UHFFFAOYSA-N	259.708	2.869	0	50	CFAA	
CC[C@H]1COCCN1Cc1ccc(F)c(OC)c1F	215644740	WBGRIFGCVJHIRV-NSHDSACASA-N	271.307	2.584	0	50	CFAA	
O=S1(=O)CCC[C@@H](Cc2cccc3cc[nH]c23)C1	77339931	JQMFEYOPVWLMRY-NSHDSACASA-N	263.362	2.535	0	50	CFAA	
CCCNC(=O)c1ccc(Oc2ccc(C)nn2)cc1	72436998	PXKIYIZCKRTPGF-UHFFFAOYSA-N	271.320	2.717	0	50	CFAA	
Cc1cccc(OCCN2CC[C@]3(CCCOC3)C2)c1	367065713	GUAIUFODLJBACO-QGZVFWFLSA-N	275.392	2.876	0	50	CFAA	
Cc1ncc(C(=O)N2CCC([C@H](O)CC(C)C)CC2)s1	77419698	IIKXGWXDMWGITF-CYBMUJFWSA-N	296.436	2.711	0	50	CFAA	
Cc1nc2c(Br)cnn2c(Cl)c1C	71475992	LMNVDQIEBPMPCF-UHFFFAOYSA-N	260.522	2.762	0	50	CFAA	
Nc1ccc(Br)c(Br)c1F	71792129	GYGRVIYMKMJCQC-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	
Cc1ccc([C@H](NS(C)(=O)=O)c2ccccc2)c(C)c1	72117772	PKYDWKKQORZBKE-MRXNPFEDSA-N	289.400	2.942	0	50	CFAA	
O=C([C@@H]1CC12CCCCC2)N1CCOC[C@@H]1C1CC1	334408544	RXQHMOJDRBKYDS-UONOGXRCSA-N	263.381	2.594	0	50	CFAA	
O=C(C(C1CC1)C1CC1)N1CCO[C@@]2(C[C@H]3CC[C@H]2C3)C1	376571667	AIQHLBBJQMJFOD-QITLCBANSA-N	289.419	2.840	0	50	CFAA	
COC[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1OC	220605102	DUZGNQVXRJGHJH-ZWNOBZJWSA-N	297.782	2.894	0	50	CFAA	
CC[C@H](NC(=O)NCCF)c1nc2ccc(C)cc2[nH]1	426647429	YROARZHPWHMXPP-JTQLQIEISA-N	278.331	2.591	0	50	CFAA	
CNc1ccccc1C(=O)NC[C@@H]1CCCO[C@H]1C(C)C	293663783	HVEOIMNULFPQLF-BBRMVZONSA-N	290.407	2.909	0	50	CFAA	
COc1cc(Br)ncc1C(F)(F)F	238460728	IRNAIICCZZKNRQ-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
OCC[C@@H]1CCc2sc3ncnc(Cl)c3c21	147295369	ZONHZEXVQRYYPW-LURJTMIESA-N	254.742	2.757	0	50	CFAA	
Cc1ccc(NC(=O)N(C)[C@@H](C)c2ccncn2)c(C)n1	96161878	NPONGYSEZWRGGZ-LBPRGKRZSA-N	285.351	2.713	0	50	CFAA	
c1coc(CCCN2CCN(C3CCSCC3)CC2)c1	244882801	XZGDRLHESSCYPA-UHFFFAOYSA-N	294.464	2.725	0	50	CFAA	
Cc1ccccc1CCNc1cc([C@H]2C[C@H](N)C2)ncn1	244734786	NLVJAGNXPPLYPI-SHTZXODSSA-N	282.391	2.644	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)Cc1c(C)n[nH]c1C)C1CC1	534585024	DZHJWDUYCLTXTF-QGZVFWFLSA-N	298.390	2.540	0	50	CFAA	
CN(CCC(=O)O)c1nnc(-c2ccccc2Cl)s1	263422465	PWEWUYGBHYTECS-UHFFFAOYSA-N	297.767	2.769	0	50	CFAA	
Cc1ncsc1CCC(=O)N1CCn2cccc2[C@@H]1C	299189545	CUCZYCWLOXLKOB-LBPRGKRZSA-N	289.404	2.789	0	50	CFAA	
O=C(Nc1cccc(CN2CCCC2)c1)c1cncs1	828206290	FGZRDUNVUIJLMC-UHFFFAOYSA-N	287.388	2.991	0	50	CFAA	
CC[C@@H](NC(=O)c1oc(C)nc1C)c1cccc(C)n1	584888957	XKZRWHPRHSNJSW-GFCCVEGCSA-N	273.336	2.876	0	50	CFAA	
CC(C)C1=NO[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1	1875300422	CBOSXRQXQSAHSU-HZMBPMFUSA-N	278.327	2.804	0	50	CFAA	
CCCC1CN(C(=O)Nc2ccc3n[nH]cc3c2)C1	1875313582	PWFSOYHGHGUFCU-UHFFFAOYSA-N	258.325	2.827	0	50	CFAA	
OCC[C@H](CN[C@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1	888098967	RZDXOOJZIKRJHG-SVGFKBNWSA-N	257.377	2.707	0	50	CFAA	
Cn1ccc([C@@H]2C[C@H]2NC(=O)OCC2CCCCC2)n1	1775990531	XUVNRMPNQNCMPG-GXTWGEPZSA-N	277.368	2.583	0	50	CFAA	
O=C1Nc2cc(Br)ccc2C12CCC2	95803773	ZEVCFLHNDBDPPS-UHFFFAOYSA-N	252.111	2.823	0	50	CFAA	in-vitro
C[C@H](C(=O)Nc1nccs1)N1CC[C@@H](C)C2(CCC2)C1	271328906	LOPDZCFCOSFZBK-VXGBXAGGSA-N	293.436	2.982	0	50	CFAA	
COc1ccc(-c2cncc(C(C)(C)O)c2)cc1OC	1240667513	YRFSVQVDJZYVTE-UHFFFAOYSA-N	273.332	2.993	0	50	CFAA	
C[C@@H](O)[C@@](C)(CNC(=O)c1ccoc1)Cc1ccccc1	170611695	WJOQUCYCMXWCQT-CXAGYDPISA-N	287.359	2.639	0	50	CFAA	
CCn1cc(OC(=O)c2cccc3ncccc23)cn1	192023954	SSJHMCHMRQERHU-UHFFFAOYSA-N	267.288	2.670	0	50	CFAA	
COc1cc(CN2CC[C@H](C(=O)O)c3ccccc32)ccn1	574703283	CGIFMGLRLSUPDR-AWEZNQCLSA-N	298.342	2.669	0	50	CFAA	
COc1ccc(-c2ncccc2N2CCCCC2=O)cn1	585120211	AASKFXUZBFPDEX-UHFFFAOYSA-N	283.331	2.669	0	50	CFAA	
CC(C)c1cccc(N(C)CCCCN2CCOCC2)n1	1506397988	YXAFCGVQOIFTNF-UHFFFAOYSA-N	291.439	2.754	0	50	CFAA	
CN=c1[nH]c(-c2ccc3sc(C)nc3c2)ncc1F	1875241386	VVOMHFHOWFSBNQ-UHFFFAOYSA-N	274.324	2.664	0	50	CFAA	
CCn1ncc(NC(=O)c2cnc3c(c2)CCCC3)c1C	1529133686	CYPSHSBXYURZBL-UHFFFAOYSA-N	284.363	2.738	0	50	CFAA	
COc1cc(Cl)ccc1-c1nnc2n1CCCC2	749740014	JBSGGFYEWWYMMU-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1CCOC[C@@H](C(=O)O)C1	1772807516	YEEDPLDKEBKVRQ-LULHVWEPSA-N	281.396	2.712	0	50	CFAA	
COc1ccccc1N[C@@H](C)C(=O)NC1CCCCC1	20300736	UCEATXMUTMRUJN-LBPRGKRZSA-N	276.380	2.945	0	50	CFAA	
CCC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12	5477888	IRWGDSGPFZBCKD-UHFFFAOYSA-N	268.320	2.778	0	50	CFAA	
CCCOc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1	16580707	FCYJZKPELONFNT-IUODEOHRSA-N	277.364	2.773	0	50	CFAA	
c1csc(Cn2ccnc2-c2cnn3cccnc23)c1	1857692381	BQZIDWGDOCFDQR-UHFFFAOYSA-N	281.344	2.703	0	50	CFAA	
CCN1CC[C@@H](n2ccnc2-c2ccc(NC(C)=O)cc2)C1	1857733654	SPOSGYVQONSXSR-MRXNPFEDSA-N	298.390	2.775	0	50	CFAA	
CCc1cc(N2CCO[C@@H](c3ccco3)C2)nc(C)n1	302074405	GISUYFVYCXUHQE-CQSZACIVSA-N	273.336	2.518	0	50	CFAA	
C[C@H](N[C@@H]1CC[C@@H](CN)C1)c1nc2c(s1)CCCC2	331753274	HJGBLZQCHANUNJ-QJPTWQEYSA-N	279.453	2.800	0	50	CFAA	
O=C(CCc1cccc(Cl)c1)N1CC[C@@H](CCCO)C1	654571999	DJNBANYYLRUORF-CQSZACIVSA-N	295.810	2.894	0	50	CFAA	
Cc1ccc(C2(CNC(=O)c3cn[nH]c3)CCC2)cc1C	684064506	OEFMESSZTMMBGM-UHFFFAOYSA-N	283.375	2.878	0	50	CFAA	
C[C@H]1CCN([C@H](C)c2nc(-c3cccnc3)no2)C1	264935321	RCDWLYBNHWVMAQ-WDEREUQCSA-N	258.325	2.534	0	50	CFAA	
O=C(c1cccc(Cl)c1O)N1CC2(CC(F)C2)C1	775785056	XFZDSXCRJPMECW-UHFFFAOYSA-N	269.703	2.620	0	50	CFAA	
O=c1c2ccccc2nnn1Cc1c(F)cccc1Cl	1078463	IHEXHPGZOCZNFU-UHFFFAOYSA-N	289.697	2.632	0	50	CFAA	
Cn1ncc2ncc(-c3cncc(OC(F)F)c3)cc21	2325865077	LVYKAEGJTXRFNZ-UHFFFAOYSA-N	276.246	2.632	0	50	CFAA	
C[C@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H]2CC[C@H]1C2	225235734	PWJRFLSIRSQLDG-DCAQKATOSA-N	281.302	2.743	0	50	CFAA	
COc1ccc([C@]2(CCN)CCOC(C)(C)C2)cc1	177014	BXKVYLVDXNEOQL-MRXNPFEDSA-N	263.381	2.871	0	50	CFAA	biogenic
C[C@@H]1CCC[C@H](N2CCN(C(=O)c3ccco3)CC2)C1	239061	VIVZJZMYIFYJPB-KGLIPLIRSA-N	276.380	2.616	0	50	CFAA	
CCOc1ccc2c([C@@H](CC)C(=O)OC)cc(=O)oc2c1	407794	IFUYXLKBOCGKEE-LLVKDONJSA-N	290.315	2.858	0	50	CFAA	
CC[C@H](C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1	425644	HOXPSVKWIOYNPW-VIFPVBQESA-N	288.303	2.599	0	50	CFAA	
COc1ccc(NC(=O)c2c(C)noc2C)cc1OC	1053700	WBOUDEWGIDVQLS-UHFFFAOYSA-N	276.292	2.561	0	50	CFAA	
Cc1ccc(F)c(-c2nccn2Cc2cnn(C)c2)c1	2356149516	FMYOXCHBQDFUOL-UHFFFAOYSA-N	270.311	2.779	0	50	CFAA	
CCCCCCC(=O)Nc1nnc(CCOC)s1	2848880	CTMUODQBSBTWHS-UHFFFAOYSA-N	271.386	2.636	0	50	CFAA	
CCCCS(=O)(=O)Nc1ccccc1OCC	6706509	HHHJAMJXOVFLBI-UHFFFAOYSA-N	257.355	2.627	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2ccc(F)cc2F)CC1=O	8270304	IPPXHKXPLWIHNO-SNVBAGLBSA-N	296.317	2.552	0	50	CFAA	
CSc1nnc(NC(=O)Nc2ccccc2)s1	9744091	JCWBTUFLBKUVJI-UHFFFAOYSA-N	266.351	2.904	0	50	CFAA	
Nc1ccccc1S[C@H]1CC(=O)N(c2ccccc2)C1=O	100396736	YJDMMFIJWMSZEC-AWEZNQCLSA-N	298.367	2.693	0	50	CFAA	
C[C@H]1CC[C@]2(CCN(C(=O)c3cccc4nn[nH]c34)C2)C1	119148931	NNLUHUAQMQICRM-ZBEGNZNMSA-N	284.363	2.610	0	50	CFAA	
O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1C1CCCCC1	100544311	ZJJNIUBIMNOBCI-VXGBXAGGSA-N	267.756	2.837	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCCc1nc(C)cs1	63132588	RTHPPZSKFZJBCB-SNVBAGLBSA-N	256.415	2.787	0	50	CFAA	
Cc1nc([C@H](C)N(C)Cc2[nH]cnc2C)c(C)s1	65509210	VIBSGLMALHQJEG-VIFPVBQESA-N	264.398	2.984	0	50	CFAA	
CCC(CC)C(=O)N1CCN(c2ccccc2)CC1	433773	RUHLTCCPZBLOAQ-UHFFFAOYSA-N	260.381	2.771	0	50	CFAA	
COc1cc(OC)c(Cl)c(C(=O)O)c1Cl	71772185	SOTISHMVHPPTBO-UHFFFAOYSA-N	251.065	2.709	0	50	CFAA	
CCOC(=O)N1c2cc(OC)c(OC)cc2C(=O)C[C@H]1C	34568615	BIWTUMIDYGEZHH-SECBINFHSA-N	293.319	2.642	0	50	CFAA	
CC(C)c1cc(C(=O)N2Cc3ccccc3C2)nn1C	173390430	LWGNTNRVHXXJPH-UHFFFAOYSA-N	269.348	2.700	0	50	CFAA	
Cc1csc(CN(C)Cc2cncn2C(C)C)n1	215325414	DRMMVXHBJVZFCZ-UHFFFAOYSA-N	264.398	2.861	0	50	CFAA	
Cc1ccc(C(N)=O)c(-c2cc3ccccc3o2)n1	32534886	XLCUITUEVJQHSN-UHFFFAOYSA-N	252.273	2.902	0	50	CFAA	
CC[C@@H](NC(=O)[C@H](CC(C)(C)C)NC)c1ccncc1	449133976	GIJSHYOYSVQQKN-KGLIPLIRSA-N	277.412	2.673	0	50	CFAA	
O=C(Nc1ccccn1)N1CCC2(CCOCC2)CC1	285255636	OQVLXESYXOXYDL-UHFFFAOYSA-N	275.352	2.506	0	50	CFAA	
O=C(Nc1nc2ccccc2s1)[C@H]1C[C@@]12CCOC2	336020399	MOYQVSNSQUHDJC-YMTOWFKASA-N	274.345	2.661	0	50	CFAA	
Cc1cnn([C@@H]2CCN(C(=O)C34CCC(CC3)C4)C2)c1	336019490	TXTKQVBQXCAIBS-NPCAHTBFSA-N	273.380	2.545	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2c(F)cccc21	214764029	XANRGZSRRVRXGN-HNNXBMFYSA-N	295.310	2.577	0	50	CFAA	
CC1(C)COC2(C=C([C@@H](O)c3ccccc3)OCC2)OC1	45072224	ZHTZMQWQNIAADO-HNNXBMFYSA-N	290.359	2.794	0	50	CFAA	
O=S(=O)(O)C(Cc1ccccc1)=C(Cl)Cl	45069288	MRUOEZDCBXSNKC-UHFFFAOYSA-N	267.133	2.764	0	50	CFAA	
COc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)cc1C	41095222	PIONWVIWPJLKSX-BXUZGUMPSA-N	297.420	2.861	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2c(F)ccc(C)c2Cl)n[nH]1	220116329	KIRQKYQWTINDBK-ZETCQYMHSA-N	296.733	2.705	0	50	CFAA	
O=C1Nc2ccc(C(F)(F)F)cc2C12CCOCC2	236150826	ZGVNDRDKULDQQE-UHFFFAOYSA-N	271.238	2.706	0	50	CFAA	
Cc1nn(C)c2nc(N(C)[C@@H](C)c3ccon3)sc12	95508236	XWWBMARRCXHLPN-QMMMGPOBSA-N	277.353	2.524	0	50	CFAA	
Cn1nccc1-c1cccc(-c2cncc(N)c2)c1	426697550	NXAMKXUPVOWJPI-UHFFFAOYSA-N	250.305	2.731	0	50	CFAA	
CCOC(=O)[C@H](N)c1ccc(Br)c(Cl)c1	233695210	IEJKZJHXARLEMU-SECBINFHSA-N	292.560	2.665	0	50	CFAA	
c1cc(N2CCCCC2)ccc1-c1nc([C@H]2CCOC2)n[nH]1	97744701	WSDNJXRNOVIXQI-AWEZNQCLSA-N	298.390	2.966	0	50	CFAA	
Cc1nn(C)c2nc(N(C)[C@H](C)c3cccnc3)sc12	95530046	LCQRWEQQHOZVEO-SNVBAGLBSA-N	287.392	2.931	0	50	CFAA	
Cc1cccc(CN(CCc2cn[nH]c2)C[C@@H]2CCCO2)c1	252506641	WBWFMNZGFRWNSZ-SFHVURJKSA-N	299.418	2.942	0	50	CFAA	
Cc1cc(C)c(CN(C)CC2(C)COC2)c(-n2cccn2)c1	823683719	BCQNTPDQLGTMGZ-UHFFFAOYSA-N	299.418	2.957	0	50	CFAA	
CCCCS(=O)(=O)NCc1c(C)ccc2ncccc12	822880449	SAOKYKCIIWAAGK-UHFFFAOYSA-N	292.404	2.763	0	50	CFAA	
CCn1nc(COC)nc1CCc1c[nH]c2ccccc12	824490866	ZKONDHLWNOIDNQ-UHFFFAOYSA-N	284.363	2.711	0	50	CFAA	
Cc1ccc2c(ccn2CCC(=O)N2C[C@H](F)[C@H](F)C2)c1	1875284483	VZHLLXVWCUSMDG-OKILXGFUSA-N	292.329	2.858	0	50	CFAA	
Cn1cnc2cc(OC[C@H]3C[N@@]3Cc3ccccc3)ccc21	1875379829	XVCBWRBSKYBUDK-QVKFZJNVSA-N	293.370	2.837	0	50	CFAA	
Cc1cncc(C)c1CN=c1[nH]c2ccccc2[nH]1	1875342578	YHVLIHAEKGWONE-UHFFFAOYSA-N	252.321	2.609	0	50	CFAA	
C=CC(=O)N(Cc1ccn(C)n1)c1cc(C)cc(F)c1	1875388793	QIGGMIDEMZTXAW-UHFFFAOYSA-N	273.311	2.587	0	50	CFAA	
O=C(N[C@@H]1CO[C@H]1c1ccccc1)[C@]12CCC[C@H]1C2(F)F	1875396542	LQCXFDYQZSHMRJ-CXTNEJHOSA-N	293.313	2.678	0	50	CFAA	
C=CC(=O)N(Cc1cc(Cl)ccc1F)CC(C)(C)O	1875381900	KRMCGQYXLSIXDR-UHFFFAOYSA-N	285.746	2.765	0	50	CFAA	
Cc1nc(C(=O)N[C@@H](C)c2ncccc2C)cs1	952985778	DWPFEHQUHKBERC-VIFPVBQESA-N	261.350	2.646	0	50	CFAA	
CC1=C(C(=O)N(C)Cc2ccccc2Cl)OCCO1	952972267	DZFJRWCLWLYLPK-UHFFFAOYSA-N	281.739	2.577	0	50	CFAA	
O=C(c1cncs1)N1Cc2ccccc2N2CCC[C@H]2C1	882823270	UHBYIJPXKNBYTM-ZDUSSCGKSA-N	299.399	2.768	0	50	CFAA	
O[C@H]1CCC[C@@H]1CN[C@@H](c1ncc[nH]1)C1CCCCC1	1775985295	MAHMRBIISZMVNW-QLFBSQMISA-N	277.412	2.782	0	50	CFAA	
CCc1oc2ccccc2c1C(=O)N1CC[C@@H](O)C1(C)C	1361396261	NACGOFXIQZQLMN-CQSZACIVSA-N	287.359	2.981	0	50	CFAA	
O=C(NCc1ccc(CO)cc1)OCc1ccccc1	74938124	COAPFJMDICHEPG-UHFFFAOYSA-N	271.316	2.605	0	50	CFAA	in-vitro
O=C(/C=C/[C@H]1CCOC1)Nc1nc2ccsc2s1	408519568	QRNBBFODPIEHGA-CMLYIYFCSA-N	280.374	2.889	0	50	CFAA	
O=C(CCc1ccc(O)cc1)NC[C@H]1CC=CCC1	170595336	DLCWTGFSHTYZBI-AWEZNQCLSA-N	259.349	2.797	0	50	CFAA	
CC1(C)CN(C(=O)CCc2ccc(O)cc2)C1(C)C	195556950	UOWRHIHWDPTMFJ-UHFFFAOYSA-N	261.365	2.972	0	50	CFAA	
Cc1n[nH]cc1C1CCN(C(=O)c2[nH]ccc2C2CC2)CC1	574254124	GYGZJEPJORONIV-UHFFFAOYSA-N	298.390	2.943	0	50	CFAA	
CCn1nc(C)c(CN(C)CCc2ccncc2)c1C	97655484	BJCQOGRVBSGXCA-UHFFFAOYSA-N	272.396	2.589	0	50	CFAA	
C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)c1cnc[nH]1	1857683966	SYPZDJQFDSHCMA-MRVPVSSYSA-N	283.253	2.920	0	50	CFAA	
CNC(=O)C(=O)c1cc(C)cc2c1NC(C)(C)C=C2C	1738810394	GVSYBQSBGNEYNZ-UHFFFAOYSA-N	272.348	2.531	0	50	CFAA	
COc1cccc2ccc(C(=O)C3CCOCC3)nc12	1772805632	NDMAOMNRUTVJMP-UHFFFAOYSA-N	271.316	2.853	0	50	CFAA	
C[C@@H](Cc1nc(-c2ccncc2)no1)C(F)(F)F	200578571	XKDWTXIHODWIRR-ZETCQYMHSA-N	257.215	2.873	0	50	CFAA	
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	1638009	NMYWMOZOCYAHNC-LBPRGKRZSA-N	265.309	2.556	0	50	CFAA	in-vitro
C[C@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)cc1	225529940	OSURQZKWHZNDEI-GWCFXTLKSA-N	295.404	2.853	0	50	CFAA	
COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	2573507	TXGKPHCJHIILKF-ZDUSSCGKSA-N	279.336	2.501	0	50	CFAA	in-vitro
CCc1cccc(NS(=O)(=O)c2cc(C)oc2C)c1O	901959948	PNENPJRFTIFIDF-UHFFFAOYSA-N	295.360	2.965	0	50	CFAA	
Cc1cccc(C)c1CN(C)[C@H]1CCC[C@H]1S(C)(=O)=O	252512799	VUBIDVFFVQAHLR-JKSUJKDBSA-N	295.448	2.701	0	50	CFAA	
Cc1nnc(CN(C)Cc2ccc(F)c(Cl)c2)o1	351650478	OTYWIMXTRQWZSE-UHFFFAOYSA-N	269.707	2.803	0	50	CFAA	
N[C@H]1CCC[C@@H](C(=O)NCc2ccc(F)c(Cl)c2)C1	70578201	YVJNYFSHEFAGCU-MNOVXSKESA-N	284.762	2.613	0	50	CFAA	
CCOc1ccc(NC(=O)C[C@H]2CC(C)(C)OC2=O)cc1	208025	JCUSSYDJXVOPFE-NSHDSACASA-N	291.347	2.756	0	50	CFAA	
CC(C)(C)[C@@H](O)c1cn(Cc2csc(C3CC3)n2)nn1	2325772775	DHNGBOUKEQBURZ-LBPRGKRZSA-N	292.408	2.740	0	50	CFAA	
CCc1c(C)sc(NC(=O)C(F)(F)F)c1C(=O)OC	43200	UUGZXEBOKUOBMI-UHFFFAOYSA-N	295.282	2.906	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1ccccc1	142220	PZDVLOVVBMZJKN-UHFFFAOYSA-N	257.289	2.713	0	50	CFAA	
CC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	341418	ZUQGGJINTUPOSO-ZIAGYGMSSA-N	289.331	2.719	0	50	CFAA	
CC(=O)c1ccccc1NCn1nnc2ccccc21	363074	BGNCZFPTFROFBC-UHFFFAOYSA-N	266.304	2.704	0	50	CFAA	
Cc1cc(C)cc(C2=N/C(=C/c3cn(C)nc3C)C(=O)O2)c1	225510551	DNEIRPYPCKGSJT-OVCLIPMQSA-N	295.342	2.690	0	50	CFAA	
Cc1ccc(OCCN(C)Cc2c[nH]c(C)n2)c(C)c1	55283203	VQGMZGRCSIHFSS-UHFFFAOYSA-N	273.380	2.846	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	100997063	RYBOWGGSLZMXJY-OKILXGFUSA-N	271.316	2.541	0	50	CFAA	
Cc1ccccc1O[C@H](C)CC[C@H](C)N(C)CCO	22064895	CCWAVEMRPJAESV-LSDHHAIUSA-N	265.397	2.855	0	50	CFAA	
CC[C@@H](O)c1oc(C)cc(=O)c1OCc1ccccc1	60049526	PXHZIVSFZDFMBI-CYBMUJFWSA-N	274.316	2.971	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nnc(C(F)(F)F)s1	306547261	XDCNFDJPONYXPS-UHFFFAOYSA-N	269.248	2.904	0	50	CFAA	
c1ccc([C@H]2[C@H]3CC[C@@H](C3)CN2CCn2cncn2)cc1	367259726	XSBKKPRTYCVUQW-XIRDDKMYSA-N	282.391	2.751	0	50	CFAA	
C[C@H]1CN(C(=O)c2c[nH]nc2[C@H]2CCOC2)c2ccccc21	328621617	HWYRTEJTQWXDFN-RYUDHWBXSA-N	297.358	2.678	0	50	CFAA	
CC[C@H](NC(=O)CCCN1CCCCC1)c1ccncc1	73944801	CLXSDTQDEVKPPX-INIZCTEOSA-N	289.423	2.915	0	50	CFAA	
COc1ccnc(C(=O)NCCc2cc3ccccc3o2)c1	123728199	AFEHOZCMKNSEKZ-UHFFFAOYSA-N	296.326	2.809	0	50	CFAA	
CCc1cc(NCC2CCOCC2)n2nc(C)c(C)c2n1	72478443	CZHBABRZFOSTSV-UHFFFAOYSA-N	288.395	2.747	0	50	CFAA	
COC1([C@H](C)NC(=O)c2cc(O)ccc2Cl)CCC1	332462822	KMZJEGCAIZBQPC-VIFPVBQESA-N	283.755	2.733	0	50	CFAA	
CNc1nc(N[C@H]2CC[C@@H]3CCC[C@@H]32)nc2c1CCC2	77422257	FRZZJHVGAHHIHA-MJVIPROJSA-N	272.396	2.998	0	50	CFAA	
COc1ccccc1C(=O)N[C@H]1COc2ccc(C)cc21	156005533	BFJYMOOIFSCFPT-AWEZNQCLSA-N	283.327	2.867	0	50	CFAA	
COC1CCN(Cc2csc(C(C)=O)c2)CC1	215918795	KIHZURHJYQCPKC-UHFFFAOYSA-N	253.367	2.562	0	50	CFAA	
Cc1sccc1C(=O)NCCc1cn2c(n1)CCCC2	448669925	IJZLMXUOBOTMJA-UHFFFAOYSA-N	289.404	2.562	0	50	CFAA	
O=C([C@@H]1[C@H]2CCC[C@H]21)N(Cc1ccco1)C[C@H]1CCCO1	245993580	MQGITDIAIITBEF-WCVJEAGWSA-N	289.375	2.833	0	50	CFAA	
O=C(CCc1ccco1)N1CC[C@H](O)c2ccccc2C1	370708555	HJHVSAYZIZXYTC-INIZCTEOSA-N	285.343	2.678	0	50	CFAA	
C[C@]1(CN[C@H]2CCCCC23CCCC3)CCC(=O)N1	335223354	YPDGTTDTZMXHOR-DZGCQCFKSA-N	264.413	2.748	0	50	CFAA	
Cc1ccc([C@@H](O)CNC(=O)C[C@H](C)c2ccncc2)cc1	133629513	CQRWUVUUIRVSKG-YOEHRIQHSA-N	298.386	2.733	0	50	CFAA	
O=C(C[C@@H]1CCOc2ccccc21)Nc1nncn1C1CC1	375903118	RFEIJTLSFHKQNB-NSHDSACASA-N	298.346	2.508	0	50	CFAA	
CCCn1ccnc1CN(CC)C[C@@H]1CCCCO1	215085164	XYGZKYFTZYFTMH-AWEZNQCLSA-N	265.401	2.684	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1	77011683	WHBWAWHXIPKUMC-DGCLKSJQSA-N	277.320	2.508	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)NC[C@](C)(O)C(F)(F)F	285754767	LZOMBKXBBRFXGH-LBPRGKRZSA-N	293.285	2.755	0	50	CFAA	
CCc1nc(NCCCC(=O)O)c2cc(C)sc2n1	41090726	PNWAKQBAHICVBI-UHFFFAOYSA-N	279.365	2.839	0	50	CFAA	
Cc1c(C(=O)N2CC[C@H](Oc3ccccc3)C2)ccn1C	426372110	PIKONZFDGSSNHR-HNNXBMFYSA-N	284.359	2.627	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1nc(C)nc2c1cnn2C	426359574	DXVDNHJXAOCPBB-UHFFFAOYSA-N	298.346	2.664	0	50	CFAA	
O=C(c1ccc(-c2ccsc2)cc1)N1CCCNCC1	426612872	PLSXOYZOYBVFAT-UHFFFAOYSA-N	286.400	2.851	0	50	CFAA	
COc1cccc([C@H](C(=O)O)N(C)Cc2ccc(C)o2)c1	95379868	OSBMMOLAIOVMIC-OAHLLOKOSA-N	289.331	2.854	0	50	CFAA	
Cc1cccnc1C[C@H](C)NC(=O)N1CCC(F)(F)CC1	426667587	NRYVNCJZJQFNOT-LBPRGKRZSA-N	297.349	2.762	0	50	CFAA	
CCc1cccc(OCCN(C)C(=O)[C@@H]2CC23CC3)c1	97601085	PWEYBKMBPGTBBD-HNNXBMFYSA-N	273.376	2.886	0	50	CFAA	
COc1ccccc1Cc1cnc([C@@H]2CCCNC2)o1	96032176	XWCXBBZZYZAGBY-CYBMUJFWSA-N	272.348	2.741	0	50	CFAA	
Cc1noc(-c2cccnc2N2CCC[C@@](C)(F)C2)n1	294916604	JLFSAFPQVSEIFD-CQSZACIVSA-N	276.315	2.768	0	50	CFAA	
CC(C)CN(CC(C)C)C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239203422	SJGBQULHVBDHNC-BYNSBNAKSA-N	293.407	2.650	0	50	CFAA	
CC[C@H](NC(=O)[C@H]1CC[C@@H](O)CC1)c1ncccc1C	244734395	NETLMKUFWYABHR-MJBXVCDLSA-N	276.380	2.508	0	50	CFAA	
CN(CCCn1cccn1)C[C@@H]1CCN(c2ccccc2)C1	244691736	JIGDRYLBTZIZHT-KRWDZBQOSA-N	298.434	2.732	0	50	CFAA	
Cc1ccc2nc(CN(C)Cc3cc[nH]n3)[nH]c2c1C	244773699	PEWOTNVNZSCABH-UHFFFAOYSA-N	269.352	2.535	0	50	CFAA	
Cc1ccc(C)n1CC(=O)Nc1ccc2[nH]cnc2c1	253412183	QDARWQQDKMPWHA-UHFFFAOYSA-N	268.320	2.620	0	50	CFAA	
CSc1nc(N)cc(NC2(c3ccccc3)CC2)n1	824954684	BXDFWCWMZKYPBS-UHFFFAOYSA-N	272.377	2.882	0	50	CFAA	
Cc1cccc2c(=O)n(CC[C@@H]3CCCOC3)cnc12	584885214	YWVJLHLUTCJPAX-ZDUSSCGKSA-N	272.348	2.522	0	50	CFAA	
Cc1cnccc1CCN1CCCC[C@H]1c1ncccn1	952883463	XQYFJLHVQYAPGW-INIZCTEOSA-N	282.391	2.950	0	50	CFAA	
O=S(=O)(Cc1cscn1)NC1CCCCCCC1	1775990085	JBSVPAWRFZGDFE-UHFFFAOYSA-N	288.438	2.675	0	50	CFAA	
C[C@H](NC[C@@H]1C[C@@H]2COC[C@@H]2O1)c1ccc(Cl)c(F)c1	724600818	RKCUSTANCRPEBY-LIBKGXAOSA-N	299.773	2.934	0	50	CFAA	
CCCN(CCC)Cc1cc(C(=O)N[C@H](C)CC)no1	583650478	BIGXOIRRGRPODM-GFCCVEGCSA-N	281.400	2.825	0	50	CFAA	
CC[C@H](C)NC(=O)c1cccc(O)c1OC(F)(F)F	585089588	ZDSYKGXSUIBTSH-ZETCQYMHSA-N	277.242	2.819	0	50	CFAA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(CC2CCC(F)(F)CC2)C1	643855271	XADOSICZQGSSPH-OLZOCXBDSA-N	299.365	2.997	0	50	CFAA	
Cc1cnc(NC(=O)N2CCSCC[C@H]2C)s1	191499283	JMOSOFCEKKGORB-MRVPVSSYSA-N	271.411	2.811	0	50	CFAA	
CCOC(=O)CNc1cccc(NC(=O)c2ccoc2)c1	194145480	ZTHLZCQXAFCJIH-UHFFFAOYSA-N	288.303	2.507	0	50	CFAA	
CCC(=O)N1CCC[C@@H](C(=O)Nc2ccc3cc[nH]c3c2)C1	194842088	XXFNUEBEEIYWSB-CYBMUJFWSA-N	299.374	2.755	0	50	CFAA	
Cc1c(-c2ccccc2)noc1NC(=O)[C@@H]1CCCN(C)C1	1506396911	OODPNJSFNRKYKQ-CQSZACIVSA-N	299.374	2.930	0	50	CFAA	
C[C@H](Nc1nc(C(=O)O)co1)c1ccccc1-n1cccn1	1506428471	XHKZGZNGJWDPAI-JTQLQIEISA-N	298.302	2.732	0	50	CFAA	
C[C@H](O)C1(Nc2nc3cccc(F)c3s2)CC1	664549413	QCTKHZGKCJLYSM-ZETCQYMHSA-N	252.314	2.761	0	50	CFAA	
Cc1cc(-c2nnc3sc(-c4ccccc4)nn23)[nH]n1	5460962	BIINLINULLWWRQ-UHFFFAOYSA-N	282.332	2.551	0	50	CFAA	
CCc1noc(C)c1C(=O)NCCCc1ccccc1	13328646	WEPDENBAHQGWBC-UHFFFAOYSA-N	272.348	2.908	0	50	CFAA	
Cc1cccc(CS(=O)(=O)NC2CCCCC2)c1	16578661	IPEWLPYULYYYTQ-UHFFFAOYSA-N	267.394	2.747	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3ccc4cncnc4c3)cc2)CN1	1875243577	NHHSMRBWIARLQF-INIZCTEOSA-N	289.338	2.900	0	50	CFAA	
COc1ccc(CCN)cc1OCc1ccccc1	391624	HGPYIHOTQGSJAJ-UHFFFAOYSA-N	257.333	2.775	0	50	CFAA	in-vitro
Cc1ccc2cc(C(=O)N3CCC[C@@H]3C(=O)O)c(C)nc2c1	237888241	HHMYICCYUJZXFX-OAHLLOKOSA-N	298.342	2.541	0	50	CFAA	
CC1(C(=O)Nc2cncc(C(=O)O)c2)CCC(F)(F)CC1	902041660	DGCBGLNPDVWXGB-UHFFFAOYSA-N	298.289	2.934	0	50	CFAA	
CC(=O)c1nn(C(C)C)c(C)c1OCc1cccnc1	902676757	XVTACDIZBMAXNV-UHFFFAOYSA-N	273.336	2.949	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3CCCN3C)n2)c(F)c1	1247970610	FZRYLUKNOJGCEJ-LBPRGKRZSA-N	261.300	2.951	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2C[C@H](C)CCN2C1=O	225455377	HVTBEHSYMAFVBN-MFKMUULPSA-N	258.321	2.562	0	50	CFAA	
Cc1nc2ccccc2nc1N1CCC[C@@H](C)[C@H]1CN	227202081	YYVWQRVXWOEFGD-IAQYHMDHSA-N	270.380	2.502	0	50	CFAA	
O=C(O)CCNC(=O)N1CCCC2(CCCCC2)CC1	263361253	KLUIQXNERQCDHD-UHFFFAOYSA-N	282.384	2.607	0	50	CFAA	
Cc1cc(CN2CCC[C@H](C)[C@@H]2C(=O)O)cc(C)c1O	424413880	GKFWOAHXGBUEMJ-IINYFYTJSA-N	277.364	2.694	0	50	CFAA	
CS(=O)(=O)c1ccc(CN[C@]23CCCC[C@@H]2C3)cc1	631228079	WJBFCPMDKAHBIV-HIFRSBDPSA-N	279.405	2.512	0	50	CFAA	
COc1ccc(-n2nc3c(C)nnc(C)c3c2C)cc1OC	12390735	SYMDEHLZBAXRBY-UHFFFAOYSA-N	298.346	2.758	0	50	CFAA	
O=C(O)c1ccc(Cl)c(Br)c1F	307274558	NPOISHYRKYHKDO-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
CCCc1cc(=NC(=O)Nc2cc(Cl)ncc2C)[nH][nH]1	2325781901	BJVDYDYOWSOXEX-UHFFFAOYSA-N	293.758	2.785	0	50	CFAA	
COc1ccccc1OCc1nc(-c2cccnc2)no1	199764	PZRGJOKZBZUTNU-UHFFFAOYSA-N	283.287	2.719	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)C)c1nc2ccccc2n1C	200696	ZRRLPKZFWHOOPR-JTQLQIEISA-N	259.353	2.797	0	50	CFAA	
OC[C@H]1CCCCN1Cc1c(F)cccc1Cl	218213	YWHOQYBECZVTOL-SNVBAGLBSA-N	257.736	2.826	0	50	CFAA	
O=C(Cc1ccc(F)cc1)NCCc1ccccc1	439408	SOAVZSZNPQVIGA-UHFFFAOYSA-N	257.308	2.727	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)CCCc1ccccc1	457870	TXYOLADELBIHEC-UHFFFAOYSA-N	282.343	2.747	0	50	CFAA	
CC(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1	476145	WGZZKVRMBFIFGD-UHFFFAOYSA-N	284.315	2.663	0	50	CFAA	
COc1cc(NC(C)=O)ccc1NC(=O)c1ccccc1	608902	QAUDGPKLBBIMFQ-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(C[C@H]2CC=CCC2)C1	2498716	VZOFCGUVUCUHGV-HOTGVXAUSA-N	278.440	2.923	0	50	CFAA	
CC(C)OCC(=O)Nc1nn(C)c2cccc(Cl)c12	2356149795	BJVATGGMTFZLHY-UHFFFAOYSA-N	281.743	2.590	0	50	CFAA	
COc1cccc(OCCNC(=O)c2ccccc2F)c1	2812157	NPQFEHZYYBKSOR-UHFFFAOYSA-N	289.306	2.643	0	50	CFAA	
C[C@@H]1CCCCN1S(=O)(=O)c1cc(F)ccc1F	6725765	YZLWDBRVQOGWBG-SECBINFHSA-N	275.320	2.528	0	50	CFAA	
c1ccc(N2CC[C@@H](CNc3ncnc4oncc34)C2)cc1	225503560	UPCDMJRJROWHKP-LBPRGKRZSA-N	295.346	2.556	0	50	CFAA	
O=c1[nH]c(CO)nc2scc(-c3ccc(Cl)cc3)c12	225610054	DIVKOTOOHPKPOL-UHFFFAOYSA-N	292.747	2.797	0	50	CFAA	
CCOC(=O)c1cnc(N2CCc3ccccc32)nc1C	9418886	YQTYSYQDECBADW-UHFFFAOYSA-N	283.331	2.656	0	50	CFAA	
O=C(O)c1nc2ccccc2cc1Br	115942012	CWLWJWAETQLUHB-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CN(CCN1CCCCCC1)Cc1ccccc1C(=O)O	67881781	HTONFZJKVCMQIN-UHFFFAOYSA-N	290.407	2.693	0	50	CFAA	
CO[C@@H](C(=O)NCCCc1ccccn1)c1ccccc1	178625642	GUBXEQFFITYVFS-MRXNPFEDSA-N	284.359	2.518	0	50	CFAA	
CCN(Cc1ccc2[nH]ccc2c1)Cc1nc(C)no1	252484094	FOSFIDSFGITPNR-UHFFFAOYSA-N	270.336	2.881	0	50	CFAA	
Cc1ccc2nc(-c3cccnc3)cc(C(N)=O)c2c1	477188	HCFMQMJOSKRPPR-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)c1nc2ccccc2[nH]1	215065091	UVZNNZVZURYGET-LBPRGKRZSA-N	287.363	2.594	0	50	CFAA	
CCN(C)c1cc(-c2ccc(OCCOC)cc2)ncn1	216024790	CJEKUWGIKRQNPT-UHFFFAOYSA-N	287.363	2.625	0	50	CFAA	
CCOC(=O)/C=C(/C)Nc1ccc(OC)c(OC)c1	34286283	MBHFIOOFCDTZMD-NTMALXAHSA-N	265.309	2.583	0	50	CFAA	
CC[C@H](Sc1ccccc1)C(=O)NN1CCCC1	283024135	XTXPAJQNLUCBTH-ZDUSSCGKSA-N	264.394	2.684	0	50	CFAA	
COc1ccc2[nH]c(CN3CCn4cncc4C3)c(C)c2c1	72125501	SEIRYKWKPRIVLJ-UHFFFAOYSA-N	296.374	2.697	0	50	CFAA	
O=C(CCc1ccco1)N1CC[C@@H](O)c2ccccc2C1	370708557	HJHVSAYZIZXYTC-MRXNPFEDSA-N	285.343	2.678	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)c1ccc2c(c1)CCO2	219067035	VQYPOJRLKFPRTN-HNNXBMFYSA-N	289.375	2.653	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncoc1C1CC1	77471541	CROAWYGOLZOVBH-DLOVCJGASA-N	260.337	2.861	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccc2c3c(cccc13)CC2	262639883	PSOGMBGZIRMZEJ-STQMWFEESA-N	281.311	2.598	0	50	CFAA	
Cc1nc([C@H]2CCOC2)cc(=NCC2CCCCC2)[nH]1	426728217	HIKQJJCIZNHPND-AWEZNQCLSA-N	275.396	2.703	0	50	CFAA	
CC(C)[C@H](CNCc1ccc(C(=O)O)cc1)N1CCCC1	87846472	MCFVVVQHWMGAMA-INIZCTEOSA-N	290.407	2.595	0	50	CFAA	
C[C@@H](C(=O)NCc1nccc2ccccc12)C1CCOCC1	179255228	LGXJINWJHCDIDS-CYBMUJFWSA-N	298.386	2.914	0	50	CFAA	
O=C(O)[C@H]1Cc2ccccc2-c2ccccc2C[C@H]1C(=O)O	45070968	ZJEXKAYDKXUPPT-IYBDPMFKSA-N	296.322	2.854	0	50	CFAA	
O=C(OCc1ccccc1)N1Cc2cc(Cl)nnc2C1	95635059	ZYNKTKJPCNBEJX-UHFFFAOYSA-N	289.722	2.782	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(Cc2ccc(F)c(OC)c2)C1	91650026	IMEMYWFFCKUCMG-MRXNPFEDSA-N	295.354	2.911	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)c1ccc(F)c(CSC)c1	237256190	CSRFADHFGYAULI-CYBMUJFWSA-N	296.411	2.513	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H]1CC	95882807	UOTCUJGGSUJBJM-ZBFHGGJFSA-N	261.365	2.949	0	50	CFAA	
O=S(=O)(C[C@@H]1CCCC1(F)F)NCc1cccs1	295146096	DRMUVFRWRNILBE-VIFPVBQESA-N	295.376	2.603	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(c2nc(CO)cs2)C1	91416670	KAWDSEUNEZMAQY-OAHLLOKOSA-N	296.436	2.571	0	50	CFAA	
CS[C@H](C)C(=O)NC1(Cc2cccc(C)c2)CC1	534590757	HEBOBYJWYHFQDY-GFCCVEGCSA-N	263.406	2.938	0	50	CFAA	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@]1(O)C(F)(F)F	261509065	ZMTDCSZCEVEBCD-SKDRFNHKSA-N	297.317	2.947	0	50	CFAA	
Fc1ccc(-c2nn3c(c2Br)OCC3)cc1	141675078	LOWBFBYCHTXPRD-UHFFFAOYSA-N	283.100	2.844	0	50	CFAA	
Cc1nc2cc(NC(=O)N[C@H]3CCOC3)ccc2s1	299763229	ZCZUQRYVJWBLMS-JTQLQIEISA-N	277.349	2.515	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1cccc2c1OCCO2	589579297	IZJYWEAWMVTEFS-XBFCOCLRSA-N	287.359	2.777	0	50	CFAA	
Cc1cccc(OC2CN([C@@H](C)Cn3nc(C)cc3C)C2)c1	670455704	XQUVMUDCYZOXGI-INIZCTEOSA-N	299.418	2.960	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCc2ccc3nc(C)[nH]c3c2)n1	670452757	MLSSWLXFMVVHDS-LBPRGKRZSA-N	297.406	2.863	0	50	CFAA	
CC(C)(C)N1C(=O)c2ccc(C(F)(F)F)cc2[C@@H]1O	65337329	YXAHLDWXVSCZAL-NSHDSACASA-N	273.254	2.951	0	50	CFAA	in-vitro
CCNC(=O)c1ccc(-c2ccc(O)cc2)cc1F	65340140	FRLPAXQMPDSKSB-UHFFFAOYSA-N	259.280	2.948	0	50	CFAA	in-vitro
CCC[C@@H](O)CN(C=O)Cc1ccc(Cl)c(F)c1	1875325844	VJTKWKFDABVZBG-LLVKDONJSA-N	273.735	2.599	0	50	CFAA	
CC[C@H](C(=O)NC1(C2CCCC2)CC1)N(C)CC	952965658	FTMNLNJVKRTQLA-CYBMUJFWSA-N	252.402	2.556	0	50	CFAA	
Cc1ccc2sc(N[C@H]3CCCN(C(N)=O)C3)nc2c1	1413879317	KOSSDFCGELYGTR-JTQLQIEISA-N	290.392	2.560	0	50	CFAA	
CCCCC(F)(F)C(=O)CP(=O)(OC)OC	38273174	CISDEVRDMKWPCP-UHFFFAOYSA-N	258.201	2.867	0	50	CFAA	in-vitro
COCc1cccc(-c2noc([C@H]3CCCO3)n2)c1	273662159	AHVNGHPYNWBICQ-GFCCVEGCSA-N	260.293	2.735	0	50	CFAA	
C[C@H]1OCCC[C@H]1C(=O)Nc1ccncc1Br	276578292	BQLLJIQVQQPBRH-RKDXNWHRSA-N	299.168	2.598	0	50	CFAA	
CCc1ccc(C(=O)OCCNc2cncc(Cl)n2)o1	170598268	YIYBKBNSYYACIZ-UHFFFAOYSA-N	295.726	2.554	0	50	CFAA	
COc1cccc2c(C(=O)Nc3cnn(C(C)C)c3)n[nH]c12	577145863	LMFKULAHNFGPEQ-UHFFFAOYSA-N	299.334	2.601	0	50	CFAA	
Cc1ccc(CN(C)C(=O)C2(N3CCCC3)CCCC2)o1	1506417841	BXQIJACDGRJRJK-UHFFFAOYSA-N	290.407	2.955	0	50	CFAA	
CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1nccn1C	1506405941	OYKBFWMSDAUMLU-GOSISDBHSA-N	297.402	2.860	0	50	CFAA	
O=C(/C=C/c1cccs1)NCc1ccc2c(c1)OCO2	280362	LZOINNHUGIGQHL-GQCTYLIASA-N	287.340	2.806	0	50	CFAA	
O=C(/C=C/c1c(F)cccc1Cl)NC[C@H]1CCCO1	474978	FGVGZMFBWICLOT-VQCYPWCPSA-N	283.730	2.788	0	50	CFAA	
Cc1cc(C=Cc2ncc(C(=O)O)c(C(C)C)n2)n(C)n1	1857532177	CGBJASOXDIUWIW-UHFFFAOYSA-N	286.335	2.511	0	50	CFAA	
COC[C@H]1CC[C@H]1NC(=O)c1cccc(C2CC2)c1	1615056017	AGSYWXKVRMDPNV-HUUCEWRRSA-N	259.349	2.719	0	50	CFAA	
CCn1ccc(-c2nnc3n2C[C@@H](c2ccccc2)C3)n1	1772807716	STQKUJDZXGBMGZ-ZDUSSCGKSA-N	279.347	2.501	0	50	CFAA	
CN(C)CC[C@H]1CN(C(=O)CCC2CCCCC2)CCO1	12299607	RJACCCFLDJTMCK-INIZCTEOSA-N	296.455	2.526	0	50	CFAA	
CCC[C@H](C)NC(=O)C1CCN(C(=O)C(C)(C)C)CC1	16648018	USADGFDNWDCZJJ-LBPRGKRZSA-N	282.428	2.576	0	50	CFAA	
c1cncc(Cc2noc(-c3n[nH]c4ccccc34)n2)c1	19835578	RJVWYLYNMQAHMN-UHFFFAOYSA-N	277.287	2.599	0	50	CFAA	
CN(C(=O)[C@H]1CC(c2ccccc2)=NO1)c1ccccc1	915142341	XHDREEUYZAYFAK-MRXNPFEDSA-N	280.327	2.843	0	50	CFAA	
CCCc1cnc(C)nc1-c1ccc2c(c1)CN(C)C2=O	1875242828	DHRNQSZGPYEEEM-UHFFFAOYSA-N	281.359	2.990	0	50	CFAA	
C[C@@H](OCC1CC1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1	620329048	RQUPZVKHEIKJLB-MRVPVSSYSA-N	297.738	2.792	0	50	CFAA	
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1CCCC(=O)N1	664099116	SVRGHZMXANNPMW-HNNXBMFYSA-N	283.375	2.889	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2[C@H](C)O[C@@H](C)[C@H]2C)ccc1C(=O)O	250964283	VXQYBUUEPWJCCT-ZHPDPMBESA-N	291.347	2.691	0	50	CFAA	
O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ncoc1C1CC1	352670713	IKGYQCXTNDIHGY-OLZOCXBDSA-N	268.316	2.838	0	50	CFAA	
CC1(C)CCCN1S(=O)(=O)c1cnc2sccc2c1	585114857	CNHWDULFFMXROV-UHFFFAOYSA-N	296.417	2.859	0	50	CFAA	
c1nc(NCCOC2CCCCCC2)c2[nH]cnc2n1	265482578	MALMBHFILQHJEN-UHFFFAOYSA-N	275.356	2.504	0	50	CFAA	
Cc1ccoc1C(=O)N1CCCN(C2CCCC2)CC1	265710195	GQWKYAUQYRMMBD-UHFFFAOYSA-N	276.380	2.679	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1cc(C)oc1C	1053351	PMNZCHPPABWMDX-UHFFFAOYSA-N	279.317	2.997	0	50	CFAA	
Cc1ccc(C[C@@H]2CCCN2C(=O)c2cc(=O)cc[nH]2)cc1	932764226	KLDNXXORQVHFQV-HNNXBMFYSA-N	296.370	2.531	0	50	CFAA	
CCOc1ccccc1OCCNC(=O)c1cccs1	4788735	HIPDYHMVCYQJSX-UHFFFAOYSA-N	291.372	2.956	0	50	CFAA	
Oc1cccc(OCc2cn(Cc3ccccc3)nn2)c1	2325850155	NQKWSSHPVLJXLY-UHFFFAOYSA-N	281.315	2.611	0	50	CFAA	
COC(=O)[C@H]1[C@H]2C[C@@]1(c1cccc(C(C)(C)C)c1)CO2	2325872220	MZXVHPGJNRRGNC-CPUCHLNUSA-N	274.360	2.814	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1	479506	BNUSEKRZRJGOSR-OLZOCXBDSA-N	279.405	2.771	0	50	CFAA	
Cc1cccc(N2C(=O)c3ccc(F)cc3C2=O)c1	290323	ICFAYYKGFYWCON-UHFFFAOYSA-N	255.248	2.935	0	50	CFAA	
Cc1ccc(N2C(=O)CC[C@@]2(C(N)=O)c2ccccc2)cc1	301839	JOECQASXPNGRAV-SFHVURJKSA-N	294.354	2.503	0	50	CFAA	
Cc1cc[n+](CCC[n+]2ccc(C)cc2C)c(C)c1	396353	GTPISKKBTHLOST-UHFFFAOYSA-N	256.393	2.586	0	50	CFAA	
OC[C@@H](NC(=S)Nc1ccccc1)c1ccccc1	405873	HCEZOXQABNTWFL-CQSZACIVSA-N	272.373	2.707	0	50	CFAA	
O=C(CC[C@H]1COc2ccccc2O1)Nc1ccccn1	528165	XTAZPMVNCXKIQJ-LBPRGKRZSA-N	284.315	2.640	0	50	CFAA	
Cc1cnc(Br)c(Br)c1	1726760	BZUZAZMAGVFIBS-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
CCCc1cc(=O)n2nc(C)c(-c3ccc(OC)cc3)c2[nH]1	6501564	NTQXJLDTDVDSFN-UHFFFAOYSA-N	297.358	2.959	0	50	CFAA	
CCn1cncc1CNC[C@H]1CC[C@@H](c2ccccc2)O1	418082805	QZERAIUVZUCAJJ-SJORKVTESA-N	285.391	2.913	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2cccc(C)c2)CC1=O	9194249	MJWSTIRLOOWZLN-CYBMUJFWSA-N	274.364	2.582	0	50	CFAA	
Cc1ccc(OCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C	101987024	QKYQLZHTSRHLLM-DZKIICNBSA-N	273.376	2.987	0	50	CFAA	
Cc1cccc(CNS(=O)(=O)Cc2ccccc2C)c1	10448389	GLUAEFOFQORXPU-UHFFFAOYSA-N	289.400	2.923	0	50	CFAA	
COCC1(CNc2cc(C)nc3cc(C)nn23)CCCC1	72473132	BPPLXIBUKFFSIW-UHFFFAOYSA-N	288.395	2.965	0	50	CFAA	
CCN(CCc1nc2ccc(F)cc2[nH]1)C[C@@H]1CCOC1	67787153	GNERJNYQJIQYDE-LBPRGKRZSA-N	291.370	2.603	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@H](C(C)(C)C)CC2)c1	179466044	GFGLFUJCXIITJW-LBPRGKRZSA-N	263.385	2.709	0	50	CFAA	
c1ccc(C[C@@H]2CCCCN2C[C@H]2CCOCO2)cc1	252475154	UXZHACMCGCOXEI-DLBZAZTESA-N	275.392	2.847	0	50	CFAA	
COc1ccc(Cc2noc(-c3ccc[nH]3)n2)cc1OC	20136358	KFSMCLABVIOKQL-UHFFFAOYSA-N	285.303	2.673	0	50	CFAA	
CC(C)c1noc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)n1	230100659	KSZVIDORIZBZPJ-HBNTYKKESA-N	251.330	2.563	0	50	CFAA	
C[C@@H]1CCN(C(=O)/C=C/c2cnn(C)c2)[C@H]2CCCC[C@H]21	230132356	BUZGAECORVUZTM-CNQUTIHQSA-N	287.407	2.861	0	50	CFAA	
Cc1cc(NC(=O)N(C)Cc2nnc[nH]2)cc(C)c1Cl	282900536	BZLHQXCDDKWNNY-UHFFFAOYSA-N	293.758	2.739	0	50	CFAA	
c1cnc2sc(CN3CCC[C@H]3c3ncc[nH]3)nc2c1	329241317	NNIMTAFOWWOKDM-NSHDSACASA-N	285.376	2.752	0	50	CFAA	
Cc1ccc2c(c1)CN(c1ncnc3[nH]ccc13)C2	360265769	JEAZQCHWPOKSTQ-UHFFFAOYSA-N	250.305	2.787	0	50	CFAA	
Fc1ccc(F)c2c1OCC[C@H]2NCc1cccnc1	361235739	FGZUASMTFXXNBP-CYBMUJFWSA-N	276.286	2.973	0	50	CFAA	
CN(C)C[C@@H]1CCCC[C@@]1(O)c1ccc(Cl)nc1	34399293	XACXTIXNRHOMPK-GXTWGEPZSA-N	268.788	2.674	0	50	CFAA	
COC(C)(C)C(=O)N1CCC[C@H](Cc2ccccc2)C1	363488384	OPHUBGLRNVLXFG-OAHLLOKOSA-N	275.392	2.893	0	50	CFAA	
C[C@H](NC(=O)c1ccon1)c1nc(C(C)(C)C)cs1	330639096	DDGGAIDBBZTICC-QMMMGPOBSA-N	279.365	2.920	0	50	CFAA	
N[C@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1	261596619	AINXRARPKCXFEO-QGZVFWFLSA-N	295.386	2.663	0	50	CFAA	
CC(C)c1noc([C@@H]2CCCN2CCc2ccccn2)n1	77379746	FXJABPWKXXHOPA-AWEZNQCLSA-N	286.379	2.968	0	50	CFAA	
O=C(NCCC[C@H]1CCCCO1)c1ccc(O)cc1F	129578721	GYLNTKWZZAXNEX-GFCCVEGCSA-N	281.327	2.610	0	50	CFAA	
C[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)OCO3)CCC[C@H]1C	241470682	NWZUEDXERQPFEM-MDZLAQPJSA-N	275.348	2.970	0	50	CFAA	
CC(C)Nc1nc(C(=O)Nc2ccccc2O)cs1	40266785	CKSBMJFLMKRWSL-UHFFFAOYSA-N	277.349	2.921	0	50	CFAA	
COC[C@H]1CCN(C(=O)CCCCc2ccccc2)C1	222379695	FZNNRGDQDVIGPH-INIZCTEOSA-N	275.392	2.894	0	50	CFAA	
Cc1c(C(=O)N2CCCC[C@@H](N)C2)n(C)c2c(C)cccc12	82106086	MFLDYPRNIQCDQA-CQSZACIVSA-N	299.418	2.749	0	50	CFAA	
O=C([C@H]1CCCN1c1nccs1)N1C[C@@H]2CCCC[C@@H]21	616724245	GEZMBGQDGJUCOY-RWMBFGLXSA-N	291.420	2.513	0	50	CFAA	
Cc1occc1CN(C)Cc1cnnn1Cc1ccccc1	292421602	BZWNOWQLLRWXSD-UHFFFAOYSA-N	296.374	2.860	0	50	CFAA	
O=C(NCc1ccc(F)c(F)c1)c1ccc2nccn2c1	91492874	WIQFKHSLUMXFSU-UHFFFAOYSA-N	287.269	2.543	0	50	CFAA	
C/C=C/CC(=O)N1CCC[C@@H](c2nccn2CC)C1	95528402	RHEHEEFQBPAMGM-MASHWEEQSA-N	261.369	2.575	0	50	CFAA	
Cc1cnc(-c2ccccc2CN(C)C)nc1N(C)C	97179508	RJNBSTXSTNNWQC-UHFFFAOYSA-N	270.380	2.580	0	50	CFAA	
Cc1ccc(-n2ncnc2Cc2cccnc2)c(C)c1	91620331	WAXFGZIEZNZFLN-UHFFFAOYSA-N	264.332	2.870	0	50	CFAA	
CC(C)Oc1cc(F)cc(-c2nc3c([nH]2)CCNC3)c1	95378983	OYYJMLRQCOECBL-UHFFFAOYSA-N	275.327	2.649	0	50	CFAA	
O=C(NC[C@H]1CCCCO1)c1c[nH]cc1-c1ccccc1	140624890	YPYYXDPOIOARBE-CQSZACIVSA-N	284.359	2.981	0	50	CFAA	
Cc1ccc([C@@H](C(=O)NCCSC(C)C)N(C)C)cc1	91624834	JIZHPWRDKSRGSC-HNNXBMFYSA-N	294.464	2.856	0	50	CFAA	
COc1nc2c(cc1C(=O)N1C[C@H]3CC=CC[C@H]3C1)CCC2	91616510	HEFVUTAGHSOYEJ-OKILXGFUSA-N	298.386	2.617	0	50	CFAA	
CC1(C)CC(Cc2nc([C@@H]3CCOC3)no2)CC(C)(C)N1	96166999	LUWIIYKJSHKPEQ-GFCCVEGCSA-N	293.411	2.673	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)CCn1nccc1C	244774115	POFYQBIKEHNRNO-HNNXBMFYSA-N	258.369	2.670	0	50	CFAA	
CCc1nc(CN2CCCC[C@@H]2CCc2ccccn2)n[nH]1	244678857	ILMIZPXHHBJKRT-OAHLLOKOSA-N	299.422	2.749	0	50	CFAA	
COc1cccc2c1OCCCN(C[C@@H]1CCCOC1)C2	244626695	FQRUMEBZVCWSKF-AWEZNQCLSA-N	291.391	2.706	0	50	CFAA	
CSCCCCC(=O)NCc1ncccc1Cl	1875274686	RPSPGCQVMVNBKR-UHFFFAOYSA-N	272.801	2.885	0	50	CFAA	
CC(C)C[N@]1C[C@@H]1COc1ccc2ccn(C)c2c1	1875379915	ZLNUOPPITIGODA-RDTXWAMCSA-N	258.365	2.897	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)ccc1OC)[C@@H]1COC[C@@H]1C	1875388034	KNVJKPGJQRPDCE-DZGCQCFKSA-N	289.375	2.553	0	50	CFAA	
C=CC(=O)Nc1ccc(C2(C(=O)OC)CCCC2)cc1	1875368310	IIBZBXRWJUVEHF-UHFFFAOYSA-N	273.332	2.796	0	50	CFAA	
CCCCN(Cc1cccnc1)Cc1cccnc1N	952868889	VFJFHRJVXFQTSD-UHFFFAOYSA-N	270.380	2.861	0	50	CFAA	
CC(=O)N(C)CCc1nc(-c2nccn2C(C)C)cs1	408522775	DEHLROHYIRSLFV-UHFFFAOYSA-N	292.408	2.608	0	50	CFAA	
CCCC[C@@H](C)C(=O)Nc1ccc(O[C@@H]2CC(=O)N2)cc1	408520742	VGWCKKMMFWAJHS-IAQYHMDHSA-N	290.363	2.676	0	50	CFAA	
Cn1c(=O)sc2cc(CNc3ccc(F)cn3)ccc21	170619383	XYCPEQQUBANVSP-UHFFFAOYSA-N	289.335	2.746	0	50	CFAA	
O=C(O)c1cccc(CNC(=O)C2CCC=CCC2)c1	634803617	DDKKBGHLKVJZSF-UHFFFAOYSA-N	273.332	2.747	0	50	CFAA	
Cc1c(NC(=O)[C@@H]2C[C@H]2C(=O)O)cccc1C(F)(F)F	191563453	YEDRFKIAORTCKS-HTQZYQBOSA-N	287.237	2.673	0	50	CFAA	
COc1cccc(F)c1NC(=O)Nc1cc(C)n[nH]1	192309679	HDIGZGHCXCEMNN-UHFFFAOYSA-N	264.260	2.510	0	50	CFAA	
CCC1(O)CCN(Cc2c(Cl)cccc2C(=O)O)CC1	566360856	BSBZZSXTAUJOJZ-UHFFFAOYSA-N	297.782	2.775	0	50	CFAA	
CC[C@H](C)Oc1cc(CN2CC(C)(CO)C2)ccc1OC	656775814	SKAYSMLBWGYCGZ-ZDUSSCGKSA-N	293.407	2.687	0	50	CFAA	
COc1c(C)cc(-c2cnc3nc(C)nn3c2)cc1C	1506425407	FOAKRTYTLBLOLO-UHFFFAOYSA-N	268.320	2.725	0	50	CFAA	
Cc1nsnc1C(=O)N1CCc2ccc(F)cc2[C@H]1C	1775979303	ZKMAYXVAHAIEAD-SECBINFHSA-N	291.351	2.745	0	50	CFAA	
Cc1ccc(-c2n[nH]c(N)c2Br)cc1	5027329	HKBKIKORANPSAO-UHFFFAOYSA-N	252.115	2.730	0	50	CFAA	
C[C@H](NC(=O)COc1ccc2c(c1)CCC2)c1ccncc1	5226962	KCXRSMICLNVGHO-ZDUSSCGKSA-N	296.370	2.827	0	50	CFAA	
Cc1[nH]nc(NCc2ccc3c(c2)C[C@@H](C)O3)c1C	922338671	MLKMZEBDKVSBFD-SECBINFHSA-N	257.337	2.962	0	50	CFAA	
O=C(Cc1cccnc1)NCCC1Cc2ccccc2C1	122208826	ADFVFPHKKOXJCY-UHFFFAOYSA-N	280.371	2.545	0	50	CFAA	
Cc1cn2c(n1)CC[C@@H](N[C@H](C)c1cccc(O)c1)C2	252510125	ZBVOQQIZZABFRE-TZMCWYRMSA-N	271.364	2.563	0	50	CFAA	
O=C(CC1CSC1)N[C@H]1CCCOc2ccccc21	585089528	UQXBMZISAWZQEK-ZDUSSCGKSA-N	277.389	2.770	0	50	CFAA	
CCn1ncc2ncn(Cc3ccccc3C(C)C)c(=O)c21	901572647	LHOGKGGFAKFYMO-UHFFFAOYSA-N	296.374	2.785	0	50	CFAA	
O=C(N[C@H]1CCOc2c(F)cccc21)N1CCC[C@H]2C[C@H]21	807162650	WDHCRVHIHDOZOH-LEWSCRJBSA-N	290.338	2.843	0	50	CFAA	
Cc1nc2ccccc2nc1N1CCC[C@H](C)[C@H]1CN	227202087	YYVWQRVXWOEFGD-XHDPSFHLSA-N	270.380	2.502	0	50	CFAA	
CNC[C@@H]1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C1	163759987	VNTDDUAWWPKJRW-NSHDSACASA-N	290.304	2.886	0	50	CFAA	
O=C(N[C@@H]1CCCOCC1)c1ccc(F)c(Cl)c1	180002365	MQRKRWKOWCRWBK-SNVBAGLBSA-N	271.719	2.778	0	50	CFAA	
COc1cccc(CN2CCC[C@@H]2c2cccnc2)n1	346984072	BXJPWDBYPUSWIR-OAHLLOKOSA-N	269.348	2.822	0	50	CFAA	
CC(C)c1n[nH]c(=NCCCN(C)c2ccccc2)o1	450215077	LLDILSOXIJNXAB-UHFFFAOYSA-N	274.368	2.553	0	50	CFAA	
Cc1cc(C)nc(NC(=O)c2ccccc2Cl)n1	90885	COSHIYWLGLOILQ-UHFFFAOYSA-N	261.712	2.999	0	50	CFAA	
Cc1ccc2cc(-c3ncc4ncn(C)c4n3)ccc2n1	2100541107	WCKRFVDSKWEBFP-UHFFFAOYSA-N	275.315	2.887	0	50	CFAA	
Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1	202247	MLBOFVIJSTYQSB-UHFFFAOYSA-N	286.316	2.755	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)C[C@H]1c1c(F)cccc1Cl	228226	PTEJTQIUXFYBMN-MRVPVSSYSA-N	297.713	2.530	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1	264095	AECDNUGIZLYODJ-UHFFFAOYSA-N	299.282	2.562	0	50	CFAA	
Cc1ccccc1NC(=S)NC(=O)CC(C)C	456367	PXFTUFHBFPPDOE-UHFFFAOYSA-N	250.367	2.854	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	2511047	ZVACZNUZAKRYHT-ZETCQYMHSA-N	288.143	2.842	0	50	CFAA	
CC(C)CC(=O)Nc1ccccc1N1CCOCC1	3296251	FVPLZBYNBKGRGD-UHFFFAOYSA-N	262.353	2.508	0	50	CFAA	
C[C@@H]1CCCN(C[C@@H](O)COc2ccc(Cl)cc2)C1	6576721	OBVOCZTXJINSPD-TZMCWYRMSA-N	283.799	2.812	0	50	CFAA	
Cc1ccc(-c2noc(-c3cnccn3)n2)c(F)c1	225605717	WAEJPHWBZMZUAN-UHFFFAOYSA-N	256.240	2.641	0	50	CFAA	
COC(=O)c1ccc2oc(C3(O)CCCC3)cc2c1	114960734	RDYBZOJJECQMQY-UHFFFAOYSA-N	260.289	2.981	0	50	CFAA	
COc1ccccc1C[C@@H]1CCCN1CCCC(=O)O	116388147	JRUBFAQTHKVIQY-AWEZNQCLSA-N	277.364	2.567	0	50	CFAA	
COc1ccc(F)cc1S(=O)(=O)Nc1cccc(F)c1	10301885	ORHYNDXKCWTOFG-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ncc[nH]2)C1	20534123	XEEAHHONRAKSOO-QGZVFWFLSA-N	298.434	2.549	0	50	CFAA	
COc1ncccc1-c1ccc(-c2nnc(N)s2)cc1	67676195	AVIOPEHYNRHBHI-UHFFFAOYSA-N	284.344	2.858	0	50	CFAA	
CNC(=O)C[C@@H](C)N(C)C/C(C)=C/c1ccccc1	65395761	ZBBJEDDVTJGHJV-JWAFFJSPSA-N	260.381	2.546	0	50	CFAA	
Cc1ccc(SCCCCN2CCNCC2)cc1	20272527	OBUAGBRWSIDKKW-UHFFFAOYSA-N	264.438	2.773	0	50	CFAA	
O=C(Nc1noc(-c2ccccc2)n1)c1ccccc1	21800285	QHXUBSSLVZPTLS-UHFFFAOYSA-N	265.272	2.989	0	50	CFAA	
CCOC(=O)[C@@H]1[C@@H](CN(CCOC)[C@H](C)C2CC2)C1(C)C	252511607	IOTAGSUDDFIWCC-YUELXQCFSA-N	297.439	2.569	0	50	CFAA	
c1ccc2c(c1)nc1n2CCN1CCNC1CCCCC1	4635701	LWONPDBXRUFQNA-UHFFFAOYSA-N	284.407	2.779	0	50	CFAA	
Cc1noc(C)c1CCCN[C@@H]1[C@@H]2CCO[C@H]2C12CCC2	253416038	OQEPJQZUIAJTNH-ARFHVFGLSA-N	290.407	2.771	0	50	CFAA	
CSCC(=O)N1CCC(Oc2ccccc2C)CC1	77407271	NJZVSPGCSJWPBR-UHFFFAOYSA-N	279.405	2.728	0	50	CFAA	
CC(C)Nc1cc(-c2ccc(CCC(=O)O)cc2)ncn1	215296152	OLOSNCZSVFZKBN-UHFFFAOYSA-N	285.347	2.981	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2cccc(C)c2O)C1	77522373	NDVJKWMQFLPIAP-CQSZACIVSA-N	291.391	2.979	0	50	CFAA	
CN(Cc1cc(-c2ccncc2)no1)c1ccncc1	77343898	WBSKTXLURUTOSV-UHFFFAOYSA-N	266.304	2.768	0	50	CFAA	
C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)[C@@H](C)C(=O)O	132545122	ICNKZHAFGQARFA-STDFNBFFSA-N	293.407	2.818	0	50	CFAA	
Cc1ccc(C2(C(=O)N3CC[C@H](C(C)(C)O)C3)CC2)cc1	221352863	RZFVBXONVUVCFT-HNNXBMFYSA-N	287.403	2.646	0	50	CFAA	
Cc1cc2c(cc1C)[C@@H](C(=O)NC1CC(C)(F)C1)CO2	334835246	IQPPXJBMAWJAAB-ULKWEWGCSA-N	277.339	2.786	0	50	CFAA	
CC[C@H](C)CNC(=O)N(CC)Cc1noc(C2CCC2)n1	426544679	GWSMGLJHQVXLMC-NSHDSACASA-N	294.399	2.915	0	50	CFAA	
O=C1[C@@H]2CC[C@@H](C2)N1CCCOc1ccc(F)cc1	95499619	XDFLZUYZIZVTRP-YPMHNXCESA-N	263.312	2.606	0	50	CFAA	
CC(C)Cc1nc(-c2cnc(C3CCCC3)nc2N)no1	292929081	FKPUTCIWWDNOOY-UHFFFAOYSA-N	287.367	2.965	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2ccccn2)C1	92061652	TVXPVPVWPKXKOW-KRWDZBQOSA-N	288.391	2.653	0	50	CFAA	
O=C(O)Cc1ccc2nc(Br)sc2c1	95705245	KYIDMSYBOCCSSF-UHFFFAOYSA-N	272.123	2.686	0	50	CFAA	
CSc1ccc(CN2CCC[C@H]2CCO)cc1	97474884	QLJPVAJTFDZAEO-ZDUSSCGKSA-N	251.395	2.755	0	50	CFAA	
COc1ccc2c(c1)CCN(Cc1[nH]nc(C)c1Cl)C2	97394080	CICALDILFLTKTR-UHFFFAOYSA-N	291.782	2.938	0	50	CFAA	
Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCSCC1	97729716	YMLQMXFKYULEJB-UHFFFAOYSA-N	287.388	2.574	0	50	CFAA	
Cc1cc(N2CC[C@H](O)CC(C)(C)C2)nc(C2CC2)n1	296142037	XGDSMECRPBKFDO-ZDUSSCGKSA-N	275.396	2.650	0	50	CFAA	
CCc1nccn1CCN1CCc2c([nH]c3ccccc23)C1	244899389	ZIXSBICEWMIJDM-UHFFFAOYSA-N	294.402	2.985	0	50	CFAA	
O=C(CC1CCCCC1)N(CCO)C1CCSCC1	538825313	FBXURACFHCVKBN-UHFFFAOYSA-N	285.453	2.673	0	50	CFAA	
C1=C(c2nnc([C@H]3CCOC3)o2)COc2ccccc21	299743543	LFGYNFDGJNSSEJ-NSHDSACASA-N	270.288	2.507	0	50	CFAA	
O=C(O)[C@H]1CCCN(Cc2cccc3cnccc23)C1	534587841	IZRJZSSPNGCEHQ-AWEZNQCLSA-N	270.332	2.531	0	50	CFAA	
Cc1nccn1-c1ccc(CNC(=O)[C@H]2CC2(C)C)cc1	827693849	XPZAJAXGMXNOHZ-OAHLLOKOSA-N	283.375	2.843	0	50	CFAA	
Cc1[nH]nc(-c2nc([C@@H]3CCOC[C@@H]3C)no2)c1Cl	1875298667	JEFOOFPFAYUOAA-POYBYMJQSA-N	282.731	2.562	0	50	CFAA	
CN(C[C@@H]1CCCN1c1cc(F)ncn1)c1ccccc1	1875267469	ZANZEPSVCHQGKI-AWEZNQCLSA-N	286.354	2.721	0	50	CFAA	
CCCS(=O)(=O)c1ccccc1Br	71790775	PETUJBQNXFOBJF-UHFFFAOYSA-N	263.156	2.633	0	50	CFAA	in-vitro
OCC1(NCc2cc(O)cc(Cl)c2)CCCCC1	893602964	OOJUCZXAVUUIOF-UHFFFAOYSA-N	269.772	2.830	0	50	CFAA	
CCNc1cc(CNc2ncncc2Cl)ccn1	894873064	MPVXAGQELDAHSE-UHFFFAOYSA-N	263.732	2.569	0	50	CFAA	
CCc1noc(CC)c1CC(=O)N1CCc2ccccc21	86964716	XEVHWDSXZSEVOM-UHFFFAOYSA-N	284.359	2.931	0	50	CFAA	
C[C@H]1C[C@@H]1c1nc2sc3c(c2c(=O)[nH]1)CCSC3	170000194	RLLXVFDLSSCKKE-XPUUQOCRSA-N	278.402	2.897	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)c(C)c1C	170630042	PQEPFEUJYXAGPM-NSHDSACASA-N	297.420	2.875	0	50	CFAA	
Cc1c(F)cccc1NC(=O)C1CCN(C2CC2)CC1	192669104	ROIKLCPXRMNTIO-UHFFFAOYSA-N	276.355	2.947	0	50	CFAA	
O=C(c1cccc2scnc12)N1CCCSCC1	585121384	OARZGFKCMTZWDI-UHFFFAOYSA-N	278.402	2.875	0	50	CFAA	
COc1ccc(-c2noc(CN3CC(C)(C)C3)n2)cc1	585133496	JUWDRBUAMPCPRJ-UHFFFAOYSA-N	273.336	2.587	0	50	CFAA	
N[C@H]1CN(CCCC(F)(F)F)C[C@@H]1c1ccccc1	91663322	ZZZCQEFGNXXTQY-OLZOCXBDSA-N	272.314	2.756	0	50	CFAA	
O=C(c1cc2occc2s1)N1CCCc2n[nH]cc21	790071363	YUXBUUYDMFWSHI-UHFFFAOYSA-N	273.317	2.810	0	50	CFAA	
CCc1cnc(N)nc1NCc1cccc(SC)c1	1704324930	HMMINMQDZATVOX-UHFFFAOYSA-N	274.393	2.955	0	50	CFAA	
Cc1cc(NC(=O)c2cccn2C)n([C@@H](C)C2CC2)n1	1506417353	QIFPAVGUVMAASM-NSHDSACASA-N	272.352	2.753	0	50	CFAA	
Cc1nccc(NC[C@@H](c2sccc2C)N(C)C)n1	1529161850	RZJZTWKNIBEGRM-LBPRGKRZSA-N	276.409	2.870	0	50	CFAA	
CC[C@H](c1ccccc1)[S@](=O)Cc1nnc(C)n1C	123536234	HFKXKSXPQBCOTQ-YJYMSZOUSA-N	277.393	2.524	0	50	CFAA	
CC(C)(CO)C(=O)Nc1cc(C(F)(F)F)c(F)cc1O	1615593609	JSNMXHWEHUKLIT-UHFFFAOYSA-N	295.232	2.507	0	50	CFAA	
CCC(CC)NC(=O)[C@]1(c2ccccc2)CCCN1	1616031154	JDRDGOGFDNGVAW-MRXNPFEDSA-N	260.381	2.570	0	50	CFAA	
Cc1nnc([C@@H](C)NC2CCC(C)(N3CCC3)CC2)s1	1616037510	JYUDZGASWOXHOQ-NUYPLMSZSA-N	294.468	2.904	0	50	CFAA	
CC1(CNC(=O)c2ccc(Cl)cc2O)CCOCC1	215173770	JDSVIYHOEZDQRI-UHFFFAOYSA-N	283.755	2.592	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccccc2F)cc1	14789583	ONLFZVJMWMNSPX-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
FC(F)Oc1ccccc1I	15444453	BZOXAMCTTCQOTB-UHFFFAOYSA-N	270.016	2.893	0	50	CFAA	
COc1cc(OC)nc(-c2cccc3cnccc23)n1	19759039	KZNDLSNTZDTTBV-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
CO[C@H]1COCC[C@@H]1n1ccnc1-c1ccccc1F	1875245688	LWXFHFAOALVCKI-KBPBESRZSA-N	276.311	2.666	0	50	CFAA	
C[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1	291975	ROHFPGUERRXYLM-ZDUSSCGKSA-N	275.373	2.769	0	50	CFAA	
C[C@]12CN(C(=O)c3ccc4nccn4c3)C[C@@H]1[C@@H]1CC[C@H]2C1	408520506	IRTPFXRAAZHCTR-MJXUCMMTSA-N	295.386	2.843	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCc2ccccc2C1	110037732	AIYQWAYOLIALDZ-LLVKDONJSA-N	283.375	2.715	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CO)CSCc1ccccc1	2560032	MEZQRZMTIJTPIY-ZDUSSCGKSA-N	297.420	2.805	0	50	CFAA	in-vitro
CN1Cc2cc(-c3cnn4ccccc34)ccc2C1=O	1242965466	CSHGFUROIQUSAJ-UHFFFAOYSA-N	263.300	2.587	0	50	CFAA	
C[C@@H]1CCOCCN1C(=O)c1ocnc1-c1ccccc1	827828581	CEQYGCONSABOKX-GFCCVEGCSA-N	286.331	2.593	0	50	CFAA	
COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1	389255	HXHRXGAOJPZWMK-UHFFFAOYSA-N	267.288	2.824	0	50	CFAA	
Cn1cc(CCN2CCC[C@H]2c2cccs2)cn1	265447394	SDVIJRGLWQAVJY-ZDUSSCGKSA-N	261.394	2.861	0	50	CFAA	
CC1(C)C[C@H](O)CCN(C(=O)C2CCCCCC2)C1	335478326	LUTQVTPTCZWJGA-CQSZACIVSA-N	267.413	2.966	0	50	CFAA	
O=C(O)Cc1ccc(Cl)cc1I	147111191	SSZLDVCFUHVOHL-UHFFFAOYSA-N	296.491	2.572	0	50	CFAA	
Cc1ccc(N[C@@H]2CCC[C@H](C(=O)N3CCC3)C2)nc1	2325771123	ZJKBCXGLQGRNLU-UONOGXRCSA-N	273.380	2.593	0	50	CFAA	
O=C(Oc1ccc(-c2nnco2)cc1)N1CCCCC1	79591	YWJDDOSKWUAGPI-UHFFFAOYSA-N	273.292	2.721	0	50	CFAA	
Cc1cc(N2CC[C@]3(CCCOC3)C2)nc(C(C)C)n1	343142510	NYQSEGOSLPJJOP-MRXNPFEDSA-N	275.396	2.915	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1ccc(C(=O)O)cc1	188585	DUOWRVUTQAPWNZ-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CCc1ccccc1	246806	MBYLNRRTUYQZAW-UHFFFAOYSA-N	251.285	2.525	0	50	CFAA	
COc1ccc(C(=O)COc2ccccc2)c(OC)c1	302138	FGMNOLGACVXOQL-UHFFFAOYSA-N	272.300	2.966	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1C	397089	ZHCLVNMGQNCONS-CHWSQXEVSA-N	262.353	2.945	0	50	CFAA	
CC[C@@]1(C)NC(=S)N(c2ccc(Cl)cc2)N1	462512	DFEFRPSGIIEBNR-NSHDSACASA-N	255.774	2.665	0	50	CFAA	
COC(=O)c1cc(C)sc1NC(=O)c1ccco1	1055073	KLMPESFPQQDIQC-UHFFFAOYSA-N	265.290	2.688	0	50	CFAA	
COc1cccc2c1OC[C@@H](Nc1nc(C)c(C)c(C)n1)C2	2356142594	YYUIENHUJJHVTE-AWEZNQCLSA-N	299.374	2.826	0	50	CFAA	
CCCC(CCC)C(=O)NCCN1CCCCC1	2921565	MSQXEZKGJATZIQ-UHFFFAOYSA-N	254.418	2.805	0	50	CFAA	
Cc1ccc(-c2nnc(COC(=O)c3ccncc3)o2)cc1	4841248	XLMCONRCWPJVLG-UHFFFAOYSA-N	295.298	2.797	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)NCc1cccc(Cl)c1	6699504	ROVLCZUUCXGJOX-UHFFFAOYSA-N	284.146	2.657	0	50	CFAA	
Cc1ccnc(SCC(=O)Nc2ccc(Cl)cn2)n1	6741176	YOMLHIZUICDXSA-UHFFFAOYSA-N	294.767	2.564	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)no1	225500890	ULPYLMZHVSWANN-WFASDCNBSA-N	294.301	2.569	0	50	CFAA	
Cc1ccn2cc(C(=O)N3CCc4ccccc4C3)nc2c1	10003279	PSCJXOQHOWMPQF-UHFFFAOYSA-N	291.354	2.841	0	50	CFAA	
Cc1cc(CN(CCO)[C@H]2CCCc3ccccc32)n(C)n1	417782498	XXCNQOUCUSVJFC-SFHVURJKSA-N	299.418	2.600	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1	9236315	NHXWMSUOJMGXIK-QWRGUYRKSA-N	294.782	2.608	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)NCCc2ccccc2)c1	9315867	UHOGBWGYNKXQFG-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1	101898685	IXGLUVLVMVYHSM-NILFDRSVSA-N	285.343	2.787	0	50	CFAA	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1	59739821	ULXKROFEZBVOMK-ZDUSSCGKSA-N	294.439	2.720	0	50	CFAA	
CC1=C([N+](=O)[O-])CS(=O)(=O)/C1=C/C=C/c1ccccc1	100929217	RSIYXQMIOLTPLX-KBEUXKDCSA-N	291.328	2.563	0	50	CFAA	
O=C(C[C@@H]1NC(=O)c2ccccc21)NCCC1=CCCCC1	65371560	LXLSPAOIPPMANC-INIZCTEOSA-N	298.386	2.868	0	50	CFAA	
CC(=O)NC(C)(C)C[C@H](C)NCCc1sccc1C	1506431384	IUJXKQWRBUXERN-LBPRGKRZSA-N	282.453	2.882	0	50	CFAA	
CCCN(CC)[C@H](C(=O)O)c1ccc(F)c(C)c1	63869584	ABYBRTGPZHWDRW-ZDUSSCGKSA-N	253.317	2.992	0	50	CFAA	
Cc1cccc(-n2nc(CC(C)C)nc2[C@H](C)O)c1	65398150	ZWRMAQYMYNUHQK-LBPRGKRZSA-N	259.353	2.828	0	50	CFAA	
Fc1cccc(OCCN2CCO[C@@H]3CCCC[C@H]32)c1	230065932	BLOYDQPNXRMDOQ-HZPDHXFCSA-N	279.355	2.848	0	50	CFAA	
Cc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2)c1	66054544	IKBHBWSKAGCUHE-AWEZNQCLSA-N	276.380	2.876	0	50	CFAA	
Cc1ccc(C)c(CN2CCC([C@H](O)c3ncc[nH]3)CC2)c1	328588786	PZMDYKCGLGEHRH-KRWDZBQOSA-N	299.418	2.972	0	50	CFAA	
COc1cc(CN2CCC[C@H](CCN)C2)c(Cl)cc1O	67871957	BVCVZZVERLAASP-LLVKDONJSA-N	298.814	2.615	0	50	CFAA	
CCc1c(C)sc2ncnc(NC3CCNCC3)c12	65526766	MBYHIQUGWMSMJV-UHFFFAOYSA-N	276.409	2.726	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CC[C@H](Cc2ccncc2)C1	252537645	LXYFUXDKRROEHF-CYBMUJFWSA-N	297.358	2.652	0	50	CFAA	
CC(C)N1CC[C@@H](Nc2ccc(Cl)cc2)N1C=O	282688	ZYMXCMXIJZIHLM-ZDUSSCGKSA-N	267.760	2.566	0	50	CFAA	
CCCCN(C/C=C/c1ccccc1)C[C@]1(O)CCNC1	77458283	KETPQHSSICBLNK-HKMNZKMDSA-N	288.435	2.526	0	50	CFAA	
Cc1cccc(CNC(=O)CCc2ccc3c(c2)OCO3)c1	31108968	AAPJENZZNUMUAX-UHFFFAOYSA-N	297.354	2.973	0	50	CFAA	
O=C1OCC2(CCN(Cc3cccc4cc[nH]c34)CC2)O1	216147670	FUPDLRNMDNQYBZ-UHFFFAOYSA-N	286.331	2.669	0	50	CFAA	
C[C@@]1(C(=O)O)CCN(C(=O)C/C=C/c2cccc(F)c2)C1	237521729	GJAGCIXWXOTCTA-LLCTXKFZSA-N	291.322	2.552	0	50	CFAA	
CN1CCN(Cc2cccc3c2oc2ccccc23)CC1=O	215983350	SPAJPSBCJHUEDZ-UHFFFAOYSA-N	294.354	2.860	0	50	CFAA	
CCC1CN(C(=O)c2c[nH]nc2-c2c(F)cccc2F)C1	335124215	XRHFVVQXQHRLQF-UHFFFAOYSA-N	291.301	2.837	0	50	CFAA	
C[C@H](C(=O)N1CC[C@H](Cc2cnn(C)c2)C1)c1ccccc1	127742652	LTYBLZDWXOUALK-LSDHHAIUSA-N	297.402	2.615	0	50	CFAA	
CC(C)(C)O[C@@H]1[C@]23CC=CC[C@@]2(CC3)CS1(=O)=O	216339867	KGWMOTLWAJJQAU-IACUBPJLSA-N	270.394	2.673	0	50	CFAA	
Cc1c[nH]c([C@H](C)NC(=O)c2cc3ccccc3o2)n1	219933531	DLQQBQNRZNPDQX-JTQLQIEISA-N	269.304	2.955	0	50	CFAA	
C[C@H](CC[C@@H]1CCCO1)N[C@@H]1CCN2CCC[C@H]2C1	245344205	YBZJXKRRDPZJQF-WCVJEAGWSA-N	266.429	2.551	0	50	CFAA	
CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1	175850187	JEXCTRACEYURRW-LLVKDONJSA-N	283.759	2.768	0	50	CFAA	
CNc1nnc(SCc2cnc(Cl)s2)s1	178012613	IMCALKSEKDDHEQ-UHFFFAOYSA-N	278.815	2.982	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CN2CC[C@H](O)C2)o1	225533949	ICXQADLZAYYOHR-LBPRGKRZSA-N	275.323	2.961	0	50	CFAA	
NC[C@@H]1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C1	178548435	GWCNKJFGYANTAA-DTWDLQQISA-N	299.201	2.814	0	50	CFAA	
Cc1cc(C)c(CN2CCCN(C)CC2)c(-n2cccn2)c1	223590646	OPZFDTCRRWWQSG-UHFFFAOYSA-N	298.434	2.627	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2ccon2)[nH]c2c(F)cccc12	426726720	HACNKQFFJDTYRZ-UHFFFAOYSA-N	287.294	2.876	0	50	CFAA	
O=c1ncn(-c2cccc(C(F)(F)F)c2)c2ncccc12	196403882	FYYYQQDLXMYJHL-UHFFFAOYSA-N	291.232	2.800	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)CC2(N)CCC2)C1	237543600	NPNSGIRSSHBXDU-LSDHHAIUSA-N	286.419	2.971	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	235965330	LYDGTBBPOHBHDX-NZBPQXDJSA-N	285.343	2.765	0	50	CFAA	
C[C@@H](N[C@H](C)c1cccc(O)c1)C(=O)OC(C)(C)C	181490520	MSXDRRMTQCLALY-GHMZBOCLSA-N	265.353	2.773	0	50	CFAA	
C[C@@H]1CNCCC[C@H]1CNC(=O)OCc1ccccc1	261506710	AGEQYCBKWKQTAR-HIFRSBDPSA-N	276.380	2.549	0	50	CFAA	
O=C(NCC1CCCCC1)Nc1cccc(-n2cncn2)c1	299762891	CWKFJNJBDRFVOP-UHFFFAOYSA-N	299.378	2.969	0	50	CFAA	
Cc1cc2nc(C(=O)N[C@H](C)C3=CCCCC3)cc(C)n2n1	825292549	WIQXMUAVLNAQCP-CYBMUJFWSA-N	298.390	2.965	0	50	CFAA	
C[C@@H]1CC(=O)CC[C@@H]1c1nc(-c2cccc(O)c2)no1	1875263372	DKVNIRBVZFQCKO-RNCFNFMXSA-N	272.304	2.915	0	50	CFAA	
Fc1cnc(NCC2CCN(C3CCCC3)CC2)nc1	952971798	QNPXZYYBLSDHJL-UHFFFAOYSA-N	278.375	2.682	0	50	CFAA	
CCCCCC(=O)Nc1ccccc1NC(=O)CN(C)C	952981329	HNNFUGAVOQLUSS-UHFFFAOYSA-N	291.395	2.706	0	50	CFAA	
NCC1(c2ccccc2)CCN(c2ncccc2F)CC1	900021522	WTRKCGLSISXIEM-UHFFFAOYSA-N	285.366	2.718	0	50	CFAA	
CCOc1nc(C)ccc1C(=O)N1CCCC[C@@H]1C	276724080	GYLCUGVXWZZJMT-LBPRGKRZSA-N	262.353	2.803	0	50	CFAA	
CNC1CCN(C(=O)C2(c3cc(C)cc(C)c3)CC2)CC1	170048298	VSVYNCBIOXOAOK-UHFFFAOYSA-N	286.419	2.545	0	50	CFAA	
COc1c(C)cc(CN[C@H](CCSC)C(=O)O)cc1C	170612779	MUCIEHDSPZUAQO-CYBMUJFWSA-N	297.420	2.608	0	50	CFAA	
CO[C@@H](C)COC(=O)c1coc(C2CCCCC2)n1	170609496	UALYPDZAULPRDJ-JTQLQIEISA-N	267.325	2.914	0	50	CFAA	
Cc1noc(C)c1CN(C)CC[C@H](O)c1ccccc1	19952269	IUHIIDSBLVZJFS-INIZCTEOSA-N	274.364	2.847	0	50	CFAA	
CCN(Cc1cccc2nonc12)C[C@H]1CCCCO1	1506409391	PMROLEDFEHMLPX-CYBMUJFWSA-N	275.352	2.614	0	50	CFAA	
CC(C)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1	2391707	HTQMWUMCFDOCLF-UHFFFAOYSA-N	271.357	2.744	0	50	CFAA	in-vitro
CCC1(CC)CN(C(=O)[C@@H]2CCC[C@@H](C(=N)O)C2)C1	332030977	VYBJPLNKLQVCCT-VXGBXAGGSA-N	266.385	2.977	0	50	CFAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cccc(O)c3)C[C@H]2C1	1704348034	ALCASBNFGDODQZ-WNKDZCFJSA-N	288.435	2.943	0	50	CFAA	
CCNC(=O)NCc1nc(-c2ccccc2F)cs1	366764260	CNUXTMQVGGAFDJ-UHFFFAOYSA-N	279.340	2.768	0	50	CFAA	
C[C@H](CC12CC3CC(CC(C3)C1)C2)Nc1nnc(CN)o1	1772703097	VEYHXRRMOFVXKS-GYPVXTSCSA-N	290.411	2.935	0	50	CFAA	
C[C@@H](NC1=NC(C)(C)Cc2c1ccc1ccccc21)C(=O)O	5531994	JJRUFODWUGEBNS-LLVKDONJSA-N	296.370	2.984	0	50	CFAA	
CSCC(=O)N[C@H]1CCCN(C2CCCCCC2)C1	12387228	IVDMQOPPHOTIDM-ZDUSSCGKSA-N	284.469	2.653	0	50	CFAA	
CCN(CC)C(=O)c1coc(COc2ccccc2F)n1	12474366	HXSCYTXXDUFTKU-UHFFFAOYSA-N	292.310	2.875	0	50	CFAA	
C[C@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H](C)O1	13744756	FUITXNJZWIWCMM-QWRGUYRKSA-N	267.756	2.518	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)Cc2ccccc2F)cc1	16578600	MJJQAEIYPGTHIN-UHFFFAOYSA-N	293.363	2.754	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)N2CCCC[C@@H]2C)c1	16625178	NCHXBTRWIOMXSS-NSHDSACASA-N	260.337	2.660	0	50	CFAA	
C[C@H](Cc1ccccn1)NC(=O)Cc1noc2ccccc12	19111025	DCVJYVUJXZNNJG-GFCCVEGCSA-N	295.342	2.513	0	50	CFAA	
CC[C@H]1CN(Cc2nc(-c3ccccc3)[nH]c2C)CCN1C	19732971	JTGGZFBAYCFZMV-INIZCTEOSA-N	298.434	2.911	0	50	CFAA	
c1ccc(-c2nc(-c3nc(C[C@H]4CCCO4)no3)c[nH]2)cc1	19882818	QDVAUFDEJICSOQ-GFCCVEGCSA-N	296.330	2.848	0	50	CFAA	
Cc1ccc(OC[C@H]2CCCN(c3cncc(N)n3)C2)cc1	1857727873	CWKOUQGJAGVCST-AWEZNQCLSA-N	298.390	2.663	0	50	CFAA	
Cc1ccccc1CN1C(=O)[C@@]2(CCNC2)c2ccccc21	1875248985	CIXCOOFRFMWORT-LJQANCHMSA-N	292.382	2.773	0	50	CFAA	
COC1CCC(C)(C(=O)N2CC[C@@]3(CCCOC3)C2)CC1	606442405	NEQHEJUWANELCP-PREGVCBESA-N	295.423	2.611	0	50	CFAA	
CC(C)c1ccc2ncnc(N3C[C@H](C)N[C@H](C)C3)c2c1	624407406	BHCBCUPYLPDGCK-BETUJISGSA-N	284.407	2.940	0	50	CFAA	
CC(C)n1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)n1	246810136	LOHWDIDTONVMCO-CFVMTHIKSA-N	291.395	2.682	0	50	CFAA	
COc1cc2c(cc1OC)CN([C@@H]1CCSC1)CC2	23283039	KYFQUVCQJFGWCO-CYBMUJFWSA-N	279.405	2.567	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccccc1-c1nc[nH]n1	378431560	VWLPMVZDAQLOBU-UHFFFAOYSA-N	294.314	2.733	0	50	CFAA	
COC1(CN[C@@H]2CCC[C@H](C(F)(F)F)C2)CCOCC1	130253042	ZGGKJLOCBCQAKX-NWDGAFQWSA-N	295.345	2.893	0	50	CFAA	
Cc1cc([C@H]2CCCN2C[C@H]2CCCCO2)on1	336397963	BBVHRFHTVFUUIU-CHWSQXEVSA-N	250.342	2.689	0	50	CFAA	
Fc1ccc(Nc2nc3ccccc3n3nnnc23)cc1	4511140	QQILDJITENLYIW-UHFFFAOYSA-N	280.266	2.555	0	50	CFAA	
Cc1cn2c(Nc3ncc(C)c(N(C)C)n3)cccc2n1	2100555245	NLURCJDOSDPNHJ-UHFFFAOYSA-N	282.351	2.551	0	50	CFAA	
O=C(c1ccccc1)n1c(=O)sc2ccccc21	58205	GKHWPLRQRJNORB-UHFFFAOYSA-N	255.298	2.752	0	50	CFAA	
CN1CCC(N(C)Cc2ccccc2Br)CC1	240146	YYVXLKZUGITOCC-UHFFFAOYSA-N	297.240	2.975	0	50	CFAA	
CCCc1ncc([C@@H](O)c2ccc(OCC)cc2)n1C	447880	YFYZCSRTTRAXHE-INIZCTEOSA-N	274.364	2.853	0	50	CFAA	
O=C(COc1ccc(Cl)cc1Cl)n1cccn1	461405	TVUVIAXFDCQSSZ-UHFFFAOYSA-N	271.103	2.909	0	50	CFAA	
CCOC(=O)N[C@H](SC)C(Cl)(Cl)Cl	2141203	ALGONAJZYHRAIS-SCSAIBSYSA-N	266.577	2.792	0	50	CFAA	
O=C1NCCC[C@]12CCCN2Cc1cc(F)ccc1Cl	2356157899	WTAYYAVTMMGKIN-HNNXBMFYSA-N	296.773	2.724	0	50	CFAA	
COCCCn1c(S)nnc1-c1ccccc1Cl	3220798	UPKKQODMZQGYIR-UHFFFAOYSA-N	283.784	2.924	0	50	CFAA	
Cc1cc(O[C@@H](C)C(=O)O)c2c(C)c(C)c(=O)oc2c1	4540376	KAZIEQWMUFVXSZ-JTQLQIEISA-N	276.288	2.570	0	50	CFAA	
CC(C)OC(=O)CCCCSc1ncnc2nc[nH]c12	6364729	QMSRGMKIIWLXMT-UHFFFAOYSA-N	294.380	2.567	0	50	CFAA	
CCC[C@H](C)NC(=O)CCc1ccc2c(c1)OCO2	53676574	JURMXPZBWUVELR-NSHDSACASA-N	263.337	2.653	0	50	CFAA	
Cc1cc(NC(=O)C(C)(C)C)ccc1N1CCOCC1	57351135	HUBKDYNITLBHPS-UHFFFAOYSA-N	276.380	2.816	0	50	CFAA	
Fc1cccc(OC2CCN(CCn3ccnc3)CC2)c1	20781023	IFXMWUPSDRFIIS-UHFFFAOYSA-N	289.354	2.566	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	101704070	BZVOKSAGIRHRII-GVARAGBVSA-N	285.343	2.621	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2[nH]nc3ccccc23)cc1	141525711	GGLLTZGYZAKMQW-UHFFFAOYSA-N	272.329	2.704	0	50	CFAA	
C[C@H](CCc1ccc(O)cc1)N[C@H]1CCC[C@]1(C)CO	252586069	NGBLSBKZBFWKHH-XOKHGSTOSA-N	277.408	2.854	0	50	CFAA	
Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1ccon1	328618088	DJCQBWDLETWJQQ-JTQLQIEISA-N	291.376	2.632	0	50	CFAA	
OC[C@H]1CCCN1Cc1ccc(Cl)cc1Cl	759090	DZYWUHVYUYHVFU-LLVKDONJSA-N	260.164	2.950	0	50	CFAA	
Cc1ccc(C(F)(F)F)cc1C(=O)N[C@H]1CCOC1	219215619	YPINFBNFAOKHBC-JTQLQIEISA-N	273.254	2.533	0	50	CFAA	
O=C(CN1CCc2ccccc2C1)c1ccccc1O	36372533	GDNIQAKCWCMZBX-UHFFFAOYSA-N	267.328	2.633	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCC[C@H]2C(=O)O)c(C)s1	237604696	SBKXLKHOHFXYIL-ZDUSSCGKSA-N	295.404	2.763	0	50	CFAA	
C/C=C/C=C/C(=O)N[C@@](C)(CO)C1CCCCC1	157830608	QUYRJPGWTHDQNQ-DQSWNUGVSA-N	251.370	2.566	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1C(=O)c1ccc(C(C)(C)C)cn1	335619852	XYBDVGPKYJJIJG-STQMWFEESA-N	290.407	2.612	0	50	CFAA	
Cc1noc(C(C)(C)NC(=O)[C@@H](C)c2cccs2)n1	285119380	YVPMFELINHHFTB-QMMMGPOBSA-N	279.365	2.595	0	50	CFAA	
CN(Cc1ccoc1)C(=O)c1cccc(Cn2ccnc2)c1	338162499	UFSYAAOXXINHFF-UHFFFAOYSA-N	295.342	2.797	0	50	CFAA	
Cc1cccc2nc(N3CCC[C@H](C(=O)O)C3)sc12	263377095	BRVFEHWORGEDKW-JTQLQIEISA-N	276.361	2.906	0	50	CFAA	
CN(CCCCO)C(=O)[C@H]1CCCC[C@@H]1C(F)(F)F	242048183	VTMYVHNTBJCFRL-QWRGUYRKSA-N	281.318	2.586	0	50	CFAA	
O=C(NCc1ncc(Cl)cn1)[C@@H]1CC12CCCCC2	426614968	AKNUJUYOOZZAOJ-NSHDSACASA-N	279.771	2.717	0	50	CFAA	
C/C=C/C(=O)N1C(=O)OC[C@@H]1CCc1ccccc1	43763485	FXSMLLARHVVJPC-NHEDYWLLSA-N	259.305	2.543	0	50	CFAA	
OCc1ccnc(-c2cc(F)cc3cccnc23)c1	426684511	OKDPCXFWXDVJSY-UHFFFAOYSA-N	254.264	2.928	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O	239347340	MTBVHISDLLESPF-OSLXHZNNSA-N	293.366	2.861	0	50	CFAA	
CO[C@@H]1CCN(Cc2ccc3cc(O)ccc3c2)C1	97324000	XTVXCEHXUPTCPW-MRXNPFEDSA-N	257.333	2.766	0	50	CFAA	
CCNc1ccc(C[C@H]2COc3cc(OC)ccc3C2)nn1	91433878	JHYSQTNEYXZSFE-LBPRGKRZSA-N	299.374	2.711	0	50	CFAA	
Cc1n[nH]cc1CN(C)Cc1ccc(-n2ccnc2)cc1	639970104	JFMYMEUIHADXOX-UHFFFAOYSA-N	281.363	2.536	0	50	CFAA	
COCC1(C(=O)NCc2cnc3ccccc3c2)CCC1	299788134	WXVCONCSHPSKTL-UHFFFAOYSA-N	284.359	2.668	0	50	CFAA	
CCCc1nc(N2CCCN(c3ccccc3)CC2)no1	670442200	NDFYRNMBAMHKKI-UHFFFAOYSA-N	286.379	2.739	0	50	CFAA	
CC[C@@H](CC(F)(F)F)NC(=O)c1ccc(C(=O)O)cc1	630296345	ASLFTQXBLQZTGT-JTQLQIEISA-N	289.253	2.846	0	50	CFAA	
CC(C)Cn1cc(C(=O)NC[C@@H]2CCCC(C)(C)O2)cn1	890128710	QSKIFEXEJVLDPG-AWEZNQCLSA-N	293.411	2.617	0	50	CFAA	
C=CC(=O)N[C@H]1C[C@H]1Cc1ccc(C(F)(F)F)cc1	1776000293	PCOMQORPWRCVDL-PWSUYJOCSA-N	269.266	2.939	0	50	CFAA	
OCCN(Cc1coc(-c2ccc(F)cc2)n1)C1CCC1	221180672	DVHHTYJAZWVDLI-UHFFFAOYSA-N	290.338	2.828	0	50	CFAA	
CCC(C)(C)CNC(=O)[C@H]1CCCN(c2ccccn2)C1	170613584	NGLAYLPAEFTTIP-AWEZNQCLSA-N	289.423	2.850	0	50	CFAA	
CC[C@H](NC(=O)c1coc2cccc(O)c12)[C@H](O)C(C)C	585132442	WVOJGMYQHRXWFZ-XHDPSFHLSA-N	291.347	2.664	0	50	CFAA	
O=c1c2[nH]c3ccccc3c2cnn1CCc1ccncc1	641858081	NPSGVWQUDISTPW-UHFFFAOYSA-N	290.326	2.516	0	50	CFAA	
COc1ccc(F)c(C(=O)N(C)c2nccs2)c1OC	190960343	QLCHPIKVKMYNQI-UHFFFAOYSA-N	296.323	2.576	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)Nc1cnns1	192343697	NIJWVLPRBSBABB-UTLUCORTSA-N	266.370	2.723	0	50	CFAA	
O=C(Nc1nc2c(s1)CC1(CCOCC1)CC2)C1CC1	654111553	DOPMQESKLXMBKD-UHFFFAOYSA-N	292.404	2.777	0	50	CFAA	
O=C(COc1ccc(F)cc1)NC1CCCCC1	19935034	ZKTKNDBDUJIOFZ-UHFFFAOYSA-N	251.301	2.653	0	50	CFAA	
CC(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1	241910	VUASPJWAJKVXRW-VMPITWQZSA-N	259.349	2.682	0	50	CFAA	
CN1C(=O)N[C@H]2C[C@@]1(C)Oc1c(Cl)cccc12	234313548	NHMVQZVZQRNFKO-JOYOIKCWSA-N	252.701	2.535	0	50	CFAA	
c1nc(NCCc2nc3c(s2)CCC3)c2[nH]ccc2n1	1772813059	URUQJVLVVCSDFP-UHFFFAOYSA-N	285.376	2.558	0	50	CFAA	
CCOc1cc(/C=C/C(=O)O)ccc1OC(C)C	5953478	FFPWDFCCBUVIIX-SOFGYWHQSA-N	250.294	2.970	0	50	CFAA	
Sc1nnc(Cc2cccs2)n1-c1cccnc1	13553111	WXRPIVOPDTXNTH-UHFFFAOYSA-N	274.374	2.603	0	50	CFAA	
CC[C@@H](NC(=O)CCc1cccnc1)c1ccncc1	158321568	KMODITLZGMUASR-OAHLLOKOSA-N	269.348	2.677	0	50	CFAA	
Oc1ccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)cc1	1857720578	AGPXXNSCCAOMNY-OCCSQVGLSA-N	258.321	2.732	0	50	CFAA	
COc1ccc([C@@H](NCc2cnn(C)c2)C2CC2)c(F)c1	421824408	IMNFTHSTLDMOPO-INIZCTEOSA-N	289.354	2.809	0	50	CFAA	
CC(C)Oc1ccccc1CN1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2	263559900	BFTZBVZSHIFTGT-KKUMJFAQSA-N	289.375	2.911	0	50	CFAA	
CCc1ccc(NC(=O)NC2([C@H]3CCCCO3)CC2)nc1	932428873	ZYRIHWGYFCVPSQ-CYBMUJFWSA-N	289.379	2.867	0	50	CFAA	
O=C(Nc1oncc1-c1ccc(Cl)cc1)[C@@H]1CCOC1	1851865685	NBBSBESUFVIJGZ-SNVBAGLBSA-N	292.722	2.970	0	50	CFAA	
CC[C@H](C)CC(=O)N1CCc2ccccc2[C@@H]1C(=O)O	167106335	DFJQOPLLFWRNDP-XHDPSFHLSA-N	275.348	2.633	0	50	CFAA	
Cc1cc(-c2nc([C@@H]3CCOC3)no2)cc(C)c1O	96137751	SBVCINPHJGFBHI-SNVBAGLBSA-N	260.293	2.563	0	50	CFAA	
C[C@@H](N)c1nc(-c2cn(-c3ccc(F)cc3)nn2)cs1	2325747552	JVEKUFAJCZHJJE-MRVPVSSYSA-N	289.339	2.550	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1	132125	WYGOYZNQMXVUEJ-UHFFFAOYSA-N	253.367	2.560	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	397547	ULZKFKLDWXBARY-RYUDHWBXSA-N	291.347	2.915	0	50	CFAA	
O=C(Cn1c(=O)sc2ccccc21)c1ccccc1	407624	APFRMGDBMQWNIU-UHFFFAOYSA-N	269.325	2.946	0	50	CFAA	
COc1ccc(C=O)cc1OC(=O)c1ccccc1	565990	RJJVLEKYAOMQEW-UHFFFAOYSA-N	256.257	2.727	0	50	CFAA	
COc1ccc(CCNC(=O)Cc2ccc(F)cc2)cc1	860312	OUWNJKWGFSGKAH-UHFFFAOYSA-N	287.334	2.736	0	50	CFAA	
CCC(=O)Nc1ccc2nc(NC(=O)CC)sc2c1	1510067	DDMQNFDKIFBOLF-UHFFFAOYSA-N	277.349	2.993	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1cccs1	4167877	PBMZKPGBDXRROD-UHFFFAOYSA-N	261.302	2.772	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	4731831	DUCUPZKYPTUOMK-MNOVXSKESA-N	294.782	2.608	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C	8131876	HMPPUJGHZSNFHH-UHFFFAOYSA-N	297.420	2.993	0	50	CFAA	
CCc1ccccc1NC(=O)CNC(=O)C1CCCCC1	8423389	SYLCMGUTTMDLJG-UHFFFAOYSA-N	288.391	2.884	0	50	CFAA	
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	57204	REYFJDPCWQRWAA-UHFFFAOYSA-N	265.360	2.695	0	50	CFAA	biogenic,world
Cc1ccc(S(=O)(=O)NCC2=CCCCC2)cc1	34399051	POJCSPICCYAGEU-UHFFFAOYSA-N	265.378	2.774	0	50	CFAA	
Cc1ccc(CN(C(=O)/C=C\C(=O)O)C(C)(C)C)cc1	32451075	RMMPSKPOPVXBHU-KTKRTIGZSA-N	275.348	2.763	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](O)CN2c2cccc(C)n2)c1	283351408	BNZUVRLFTFZDCD-HOCLYGCPSA-N	284.359	2.711	0	50	CFAA	
CS[C@H]1CCCCN(C(=O)Nc2ccc(F)cn2)C1	123130690	FTKSYYLNIPJPSN-NSHDSACASA-N	283.372	2.970	0	50	CFAA	
CCOc1ccc(CN2CCC[C@]23CCOC3)cc1F	367048310	TUBGVDVKEMZXPX-MRXNPFEDSA-N	279.355	2.979	0	50	CFAA	
CC(C)c1nc(CN(C)c2noc(-c3ccccc3)n2)no1	77320354	LCGWTZYKZDQMIV-UHFFFAOYSA-N	299.334	2.879	0	50	CFAA	
O=C(NCc1ccc2sccc2c1)[C@@H]1[C@@H]2CCCO[C@@H]21	378001701	BMCCBAHTRYWKDA-CFVMTHIKSA-N	287.384	2.943	0	50	CFAA	
COCC1(NC(=O)Nc2ccc3scnc3c2)CCC1	284623263	NFJYXKRKIWRDGD-UHFFFAOYSA-N	291.376	2.987	0	50	CFAA	
CC(C)c1c(C(=O)NC2CC=CC2)cnn1-c1ccccn1	125885309	AZVPDVFVHBTJMP-UHFFFAOYSA-N	296.374	2.839	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)NCCn2cccn2)c2ccccc21	331478426	HTDLZOBEDKINPU-HNNXBMFYSA-N	298.390	2.853	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cccc3c2CCNC3)cc1	71707889	BJSXJWLXAIACPW-UHFFFAOYSA-N	280.371	2.701	0	50	CFAA	
Cc1ccc(F)cc1C(=O)NC[C@@H]1CSCCS1	176060997	SFYQGWWOHKGBGU-LLVKDONJSA-N	285.409	2.713	0	50	CFAA	
CCOc1ccc(CN2CCCC[C@@H]2C(=O)O)cc1F	263429364	RPEMMKVUADJHBE-CYBMUJFWSA-N	281.327	2.664	0	50	CFAA	
O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1csc2c1CCCC2	222808964	MIZAGGCJUDANKO-WXHSDQCUSA-N	277.389	2.534	0	50	CFAA	
O=C(CCc1nc(C2CCCC2)no1)N1CCCCCO1	329923923	HHBCBXMMJUVSTD-UHFFFAOYSA-N	293.367	2.604	0	50	CFAA	
NC[C@@H]1CCCCN1C(=O)c1ccc(-c2ccncc2)cc1	426578577	KPMBSVUWSZDIPG-KRWDZBQOSA-N	295.386	2.702	0	50	CFAA	
COc1ccc2ccccc2c1CNC(=O)c1cn(C)cn1	179440979	BSFMRMDGVRIGFW-UHFFFAOYSA-N	295.342	2.512	0	50	CFAA	
Cc1ccc([C@@H](O)CN2CCC[C@H](c3ncc[nH]3)C2)cc1	267471596	YAKRNPOXKDHQCT-HOTGVXAUSA-N	285.391	2.631	0	50	CFAA	
Cc1nnc(CN(C)Cc2ccc([C@@H]3CCCCO3)o2)o1	97773096	NUSMSXKVFBJLRV-ZDUSSCGKSA-N	291.351	2.845	0	50	CFAA	
c1ccc(-n2cnc(CN[C@H]3C[C@H]4CC[C@H]3C4)n2)cc1	293553211	ZFUJMMMEFZDSAR-YDHLFZDLSA-N	268.364	2.546	0	50	CFAA	
C[C@@H](N)C(=O)N(CCc1ccccc1)c1ccccc1	237444611	PKHHXIYWLQQPAH-CQSZACIVSA-N	268.360	2.610	0	50	CFAA	
Cc1nc(CNc2nc3c(s2)c(C)nn3C)cs1	95522646	SCDXOYNDUSSMDN-UHFFFAOYSA-N	279.394	2.715	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCCn1cccc1	91871875	SVZNIDJXNOMTMZ-OAHLLOKOSA-N	268.360	2.724	0	50	CFAA	
CCN1CCC(CC(=O)NCC2=CCCCC2)CC1	95353285	GQTGNTDBBFJDKA-UHFFFAOYSA-N	264.413	2.725	0	50	CFAA	
COc1c(C)cc(Cl)cc1N[C@@H]1CCCNC(=O)C1	639349367	MQKUBBAWMRSWLZ-LLVKDONJSA-N	282.771	2.738	0	50	CFAA	
CC1(C)C[C@H](CN2CCC(CN3CCCC3)CC2)CCO1	822304192	DYKRFEFVBSQUQU-QGZVFWFLSA-N	294.483	2.999	0	50	CFAA	
Clc1cnc(NC2(CN3CCCCC3)CC2)nc1	584890260	KQBYFTZCTHGUNJ-UHFFFAOYSA-N	266.776	2.560	0	50	CFAA	
COCCC1CCN(Cc2ccc3cc[nH]c3n2)CC1	670458021	NNSBEQHUHABODY-UHFFFAOYSA-N	273.380	2.811	0	50	CFAA	
CCCCc1ncc(CN(C)C[C@H]2CCN(CC)C2)[nH]1	670438675	FWNTZYPFXJHVTH-CQSZACIVSA-N	278.444	2.526	0	50	CFAA	
O=C(NCC1CCCC1)[C@H]1CCCN(c2ccccn2)C1	1875254565	ZGZIZNXRDMLSFL-HNNXBMFYSA-N	287.407	2.604	0	50	CFAA	
COc1ncc(-c2cnn(-c3cccnc3)c2)cc1C	1875318460	QSHROTDPJLWHLG-UHFFFAOYSA-N	266.304	2.646	0	50	CFAA	
FC(F)(F)c1c[nH]ccc1=NCc1cnn2c1CCCC2	952883232	ZBFTUQKOXIQUEU-UHFFFAOYSA-N	296.296	2.667	0	50	CFAA	
NCc1ccc(C(=O)Nc2cccc(-c3cnc[nH]3)c2)cc1	952968027	DPAKJRQDRFAIFS-UHFFFAOYSA-N	292.342	2.788	0	50	CFAA	
Cc1cc([C@@H]2CCCN2CCCn2ccnc2C)on1	244884342	YKNBEWZRBFAGNG-AWEZNQCLSA-N	274.368	2.715	0	50	CFAA	
C=CC(=O)N[C@H](C)c1cnc(C(F)(F)F)s1	1776000368	XSUFKDLBKQYOEG-RXMQYKEDSA-N	250.245	2.525	0	50	CFAA	
COc1ccc(OC)c([C@@H](C(=O)O)N2CCCCCC2)c1	38086537	CAFMWFLQHLXEGJ-HNNXBMFYSA-N	293.363	2.706	0	50	CFAA	
Cc1nc(C)c(C)c(Oc2cccc(S(C)(=O)=O)c2)n1	301629722	AXXCTAKNGVMNDV-UHFFFAOYSA-N	292.360	2.598	0	50	CFAA	
C[S@](=O)c1ccc(CNc2ccc(F)nc2F)cc1	170619377	PJBPEVBUPSPGOR-IBGZPJMESA-N	282.315	2.709	0	50	CFAA	
Cc1cccc(CCNC(=O)c2c(C)ccn2C)c1	170603277	SLODPOKXZMOHOV-UHFFFAOYSA-N	256.349	2.614	0	50	CFAA	
CCSCc1cc(C(=O)N[C@@H]2CCCC23CC3)no1	601703954	HQRQLHYXLQOIIK-GFCCVEGCSA-N	280.393	2.990	0	50	CFAA	
O[C@@H](c1ccc(F)cc1)c1nccn1Cc1ccccn1	189469486	LVOFNJGSWQJTAV-HNNXBMFYSA-N	283.306	2.547	0	50	CFAA	
CCCCO[C@H]1C[C@H](NC(=O)c2snnc2C)C1(C)C	190551269	OETQDHAEUIPDDD-QWRGUYRKSA-N	297.424	2.560	0	50	CFAA	
CSc1ccc(OCCn2cc(F)ccc2=O)cc1	190744579	TXLGTXMMUTWQAB-UHFFFAOYSA-N	279.336	2.788	0	50	CFAA	
Cc1ccc(N2CCC(NC[C@@H]3CCC=CO3)CC2)nc1	191101073	FDXINKMJZYAOGO-INIZCTEOSA-N	287.407	2.641	0	50	CFAA	
C[C@@H]1c2cccn2CCN1C(=O)c1cc2cccnc2[nH]1	570539205	CVQLSBVFJICITF-LLVKDONJSA-N	280.331	2.581	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)c1occc1C	1529133485	LVZLUQQMGCINSU-GFCCVEGCSA-N	251.326	2.619	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1ccc(O)c(C)c1)C2	1857726625	ABDDHTJBVWCMHY-UHFFFAOYSA-N	268.316	2.560	0	50	CFAA	
CCC1=NO[C@H](CN2CCC3(C=C(C)CCO3)CC2)C1	1704332100	WQHJECPPQNUWFV-HNNXBMFYSA-N	278.396	2.743	0	50	CFAA	
Cc1cc(CN(C)CC[C@@H](O)c2ccccc2)on1	216375751	HSGZSSURWLHSFZ-OAHLLOKOSA-N	260.337	2.539	0	50	CFAA	
Cc1ccc(CSc2nc(C)c(C)c(=O)[nH]2)cc1	5155241	YVBHWFQVQNIZBV-UHFFFAOYSA-N	260.362	2.987	0	50	CFAA	
CCCc1ccc(S(=O)(=O)NCc2cccnc2)cc1	5583637	GOWPDZOQHCURRN-UHFFFAOYSA-N	290.388	2.513	0	50	CFAA	
Cn1nc(C(F)(F)F)c(C(=O)O)c1Oc1ccccc1	12370776	JLFWKPKAZSVCKI-UHFFFAOYSA-N	286.209	2.929	0	50	CFAA	
O=C(c1ccc(-c2cn[nH]c2)cc1)N1C[C@H]2CC[C@@H](C2)C1	1649329088	SCACHTZLLBXLBD-STQMWFEESA-N	281.359	2.949	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2Cc3ccccc32)c(C(=O)O)c1	316519768	WBCJQEXHAUTKHA-ZDUSSCGKSA-N	297.310	2.672	0	50	CFAA	
Cc1ccc(O)c(NC(=S)NC(=O)c2ccccc2)c1	342085	RCIWZISSHKPOEV-UHFFFAOYSA-N	286.356	2.827	0	50	CFAA	in-vitro
CNCCCC(=O)NCCc1csc2ccccc12	225470310	MYSZQQVAPLAONS-UHFFFAOYSA-N	276.405	2.560	0	50	CFAA	
CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C=O	2578549	JSJQTSYYPLBOFH-UHFFFAOYSA-N	251.669	2.811	0	50	CFAA	in-vitro
O=C(N[C@@H]1CC12CCOCC2)c1cc2sccc2[nH]1	333685759	BFHBTBDKNBRHGS-GFCCVEGCSA-N	276.361	2.528	0	50	CFAA	
N[C@@H]1CCN(C(=O)c2ccccc2Oc2ccccc2)C1	132328317	FUEXOBANFPWLKY-CYBMUJFWSA-N	282.343	2.652	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)c2ccsc2)c2ccccc21	133853538	PVWLEXNVWXTLPM-LLVKDONJSA-N	273.313	2.577	0	50	CFAA	
FC(F)(F)c1nc(Cl)cc(N2CCCC2)n1	16678692	YKFALRODPJFKTJ-UHFFFAOYSA-N	251.639	2.749	0	50	CFAA	in-vitro
c1ccc([C@H]2c3[nH]cnc3CCN2CCOC2CCC2)cc1	931798055	GAHZMSUXANZVQT-SFHVURJKSA-N	297.402	2.926	0	50	CFAA	
CCC[C@H](C(=O)OCC)[C@H](CCC)C(=O)OCC	113360234	WWIDLUJSQINFMG-RYUDHWBXSA-N	258.358	2.945	0	50	CFAA	
CN1CCC(N(C)C[C@H]2CCc3ccccc3C2)CC1	20869142	QBUJSXWARQVSTN-HNNXBMFYSA-N	272.436	2.818	0	50	CFAA	
Cc1c(C(=O)NC[C@@H](N)C2CC2)sc2cccc(F)c12	237800237	WBCNFHDBGOVDNL-LLVKDONJSA-N	292.379	2.816	0	50	CFAA	
Cn1cncc1CN(Cc1ccccc1)CC1CCOCC1	177067836	GMZVDOLPQAWBCM-UHFFFAOYSA-N	299.418	2.849	0	50	CFAA	
Cc1cc(-c2cccc(OC(F)(F)F)c2)nc(N)n1	65406587	GKNCUGZWAIOSDA-UHFFFAOYSA-N	269.226	2.933	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)[C@@H]1CCSC1	660128115	JQHYDKCQJDZEBE-GFCCVEGCSA-N	259.378	2.567	0	50	CFAA	
Cc1cc(=NCCn2ccnc2C)c2ccccc2[nH]1	394242113	OHDLYIQQCJDTFG-UHFFFAOYSA-N	266.348	2.582	0	50	CFAA	
Cc1cnc(N2CCC(C)(C(F)(F)F)CC2)nc1O	2325802689	UUIXJRHYLXMBTP-UHFFFAOYSA-N	275.274	2.659	0	50	CFAA	
O=C1NC[C@H](CN(c2ccccc2)c2ccccc2)O1	194261	SOFIFLFJWXPHMN-OAHLLOKOSA-N	268.316	2.933	0	50	CFAA	
O[C@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1	207108	CGWXRMJZQYQZNH-JTQLQIEISA-N	260.164	2.950	0	50	CFAA	
COc1cccc(S(=O)(=O)Nc2cccc(C)c2)c1	464454	IHTWAARDOHCHCM-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
COc1ccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1	473159	MEYRLOOKZPHAIS-QWRGUYRKSA-N	280.393	2.501	0	50	CFAA	
Cc1nnc(NC(=O)Nc2ccc(F)cc2)s1	1322001	POOODJUQJRMADQ-UHFFFAOYSA-N	252.274	2.630	0	50	CFAA	
C[C@@]1(C(=O)Oc2ccccc2)Cc2ccccc2C(=O)O1	2883107	BIMIILBOOWLVDE-KRWDZBQOSA-N	282.295	2.764	0	50	CFAA	
CC(C)Cc1cc(-c2nnc3n2CCCCC3)no1	2356166855	CCWFEFZDITWXLC-UHFFFAOYSA-N	260.341	2.858	0	50	CFAA	
O=C(Nc1nnc[nH]1)C1c2ccccc2Oc2ccccc21	6864687	PNANUNSAOKCWMB-UHFFFAOYSA-N	292.298	2.681	0	50	CFAA	
O=C(Nc1nonc1-n1cccc1)c1ccccc1Cl	1423195	REFCNCUMSSQQIV-UHFFFAOYSA-N	288.694	2.766	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2ccccc2Cl)CC1=O	9194238	LESWNAUYABZNBI-NSHDSACASA-N	294.782	2.927	0	50	CFAA	
O=C(O)C[C@H]1CC[C@@H](NC(=O)OCc2ccccc2)CC1	100231338	GKNYYSXDGOGFJC-MQMHXKEQSA-N	291.347	2.946	0	50	CFAA	
CN(C(=O)c1ccccc1)[C@]1(C)[C@H]2C[C@@H](C[C@@H]2O)C1(C)C	101364912	CHRVREQYGSGVCS-YRBFXIGRSA-N	287.403	2.944	0	50	CFAA	
O=c1oc2ccccc2c2nn(Cc3ccccc3)nc12	22780100	QNPJWRZGUGESPO-UHFFFAOYSA-N	277.283	2.586	0	50	CFAA	
COc1ccc(C[C@@H]2CN(Cc3ccco3)CCO2)cc1	20201625	LCTFMSMSKBGKMY-QGZVFWFLSA-N	287.359	2.732	0	50	CFAA	
CCS[C@@H]1CC[C@]1(O)CN[C@H]1CCc2ccccc21	252511626	IVABNEZAKYDYOG-XHSDSOJGSA-N	277.433	2.910	0	50	CFAA	
C[C@@H](c1cccs1)N(C)C(=O)CCc1ccnn1C	120023709	MWOHJAHSQLHBTH-NSHDSACASA-N	277.393	2.634	0	50	CFAA	
Cc1oc(C(C)(C)C)cc1C(=O)N1CCC[C@H]1C(=O)O	34467	OTQCEDSGNLCOQI-NSHDSACASA-N	279.336	2.575	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1	292486	UDJRISAHOBSRID-UHFFFAOYSA-N	274.707	2.691	0	50	CFAA	biogenic
C[C@@H](N[C@@H]1CCCc2cn[nH]c21)c1cccc(O)c1	282249080	JKPMJIGBEQDDHI-QMTHXVAHSA-N	257.337	2.844	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCC1	36636365	REBMQJLEEXXLQJ-UHFFFAOYSA-N	280.176	2.778	0	50	CFAA	
COc1cc(C(=O)N(C)CCc2ccncc2)ccc1F	215852982	MOWDOPSDJYDRRZ-UHFFFAOYSA-N	288.322	2.544	0	50	CFAA	
Cn1c(N[C@@H]2CCC(O)=N[C@@H]2C2CC2)nc2ccccc21	329223421	YAEGSANCYUJMBL-IUODEOHRSA-N	284.363	2.883	0	50	CFAA	
Cc1cccc(Cl)c1C(=O)N1CC[C@H](C(C)(C)O)C1	219410874	ZPMZLKNSDBLCRP-NSHDSACASA-N	281.783	2.881	0	50	CFAA	
CC(C)=CCC[C@H](C)CCOC(=O)[C@@H]1CCC(=O)N1	34064941	IPCMWVOBEOLDAO-STQMWFEESA-N	267.369	2.581	0	50	CFAA	
CC[C@H](C)Oc1cc(C)ccc1CNC(=O)C(C)(C)N	237007525	WVFOHFPTJJXZKF-LBPRGKRZSA-N	278.396	2.526	0	50	CFAA	
CCCc1cc(NCC[C@H]2CCCOC2)n2nccc2n1	72169464	AABNDCCLTVIOEB-CYBMUJFWSA-N	288.395	2.910	0	50	CFAA	
CSCCN(C)Cc1ccc(Cn2cccn2)cc1	215277463	OSBYUFZWUCGXNI-UHFFFAOYSA-N	275.421	2.726	0	50	CFAA	
O=C(c1cncs1)N1CCC[C@@H]1c1cccnc1	334371763	XSKQUMBVCYIBHY-LLVKDONJSA-N	259.334	2.515	0	50	CFAA	
Fc1ccc(C[C@H]2CCN(CCn3ccnc3)C2)cc1	131402515	QDRXATSKMKYXIS-OAHLLOKOSA-N	273.355	2.587	0	50	CFAA	
FC(F)(F)[C@H]1CN(c2nc(-c3ccccc3)no2)CCO1	71712053	HLHWBZRALOXRIO-SNVBAGLBSA-N	299.252	2.504	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)[C@@H]1OCC[C@@H]1C(C)C	287640830	JJHJWGKKEUWSPQ-GDBMZVCRSA-N	289.375	2.645	0	50	CFAA	
CCn1ncnc1CNC1CC(C)(c2ccccc2)C1	459516561	BZAKWVSIDLQIOU-UHFFFAOYSA-N	270.380	2.508	0	50	CFAA	
O=C(NCc1cccnc1)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21	178482068	LCMWAUPQLBAPTP-GVDBMIGSSA-N	293.370	2.609	0	50	CFAA	
COc1cc(F)c2ncc(N)c(Br)c2c1	149508686	HLVBSLZSPHXGSQ-UHFFFAOYSA-N	271.089	2.727	0	50	CFAA	
Cc1ccc(CN(C)c2nc3c(s2)c(C)nn3C)o1	95523376	CAIKWDBEOOUFOA-UHFFFAOYSA-N	276.365	2.876	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccsc2)CCN(C2CC2)C1	295341497	MPJAPEYMOLAROQ-ZDUSSCGKSA-N	292.448	2.623	0	50	CFAA	
COc1ccc(C(C)(C)C)cc1NC(=O)N[C@@H]1CCOC1	95504899	SENDOSZFFUETMR-GFCCVEGCSA-N	292.379	2.903	0	50	CFAA	
CC1(C)C[C@H](NC(=O)CCCc2nccs2)CCO1	622463198	VKWBEOAEFIGLHV-LLVKDONJSA-N	282.409	2.540	0	50	CFAA	
c1cncc(CCCN2CCO[C@@H]3CCCC[C@H]32)c1	244673688	HTVFPTZBRMXYLB-HZPDHXFCSA-N	260.381	2.658	0	50	CFAA	
Cc1nc(/C=C/c2nnc([C@H]3CCOC3)o2)cs1	299743422	LAKSCOPWVOAMCH-HPOULIHZSA-N	263.322	2.509	0	50	CFAA	
CCOCC1(CNC(=O)Cc2c(F)cccc2F)CCC1	534644699	CFNNNDOXHSYQMV-UHFFFAOYSA-N	297.345	2.830	0	50	CFAA	
Cc1nc(C)c(C(=O)N[C@@H](C)c2nc(C)sc2C)o1	299794922	JYYFEEZTMYSYRL-LURJTMIESA-N	279.365	2.856	0	50	CFAA	
Cn1ccc(CN2CCC(c3ccccc3)CC2)cc1=O	299851502	FROBUHYIBSYZFZ-UHFFFAOYSA-N	282.387	2.765	0	50	CFAA	
c1cc(CN2CCCC2)ccc1CNC1CCOCC1	584902559	DRZHWYPSEWGRSR-UHFFFAOYSA-N	274.408	2.551	0	50	CFAA	
COCC[C@@H]1CCCN(CCCn2cccc2)C1	670449740	WXQOZCANFBJADY-HNNXBMFYSA-N	250.386	2.627	0	50	CFAA	
CC(=O)c1cnc2ccccc2c1C(=O)N1CCCC1	1875280367	YHIUCFFIUXWZPG-UHFFFAOYSA-N	268.316	2.673	0	50	CFAA	
O=C(C=C(C1CC1)C1CC1)N1[C@H]2CC[C@H]1c1cncnc1C2	952993105	CHRKVQUQUTUOKY-GUYCJALGSA-N	295.386	2.811	0	50	CFAA	
CCCn1cc(C(=O)N(CC)CC(F)(F)F)c(C)n1	952869500	MJFSKSOFPCIZNZ-UHFFFAOYSA-N	277.290	2.626	0	50	CFAA	
O=C(N[C@H]1CC12CCC2)c1cc(-c2ccc(F)cc2)[nH]n1	1413519736	QCTZQNUIWRPBMI-AWEZNQCLSA-N	285.322	2.888	0	50	CFAA	
CO[C@H]1CCOC[C@@H]1N=c1cc[nH]c2ccc(Cl)cc12	1565529035	WOHTVOOGDICKLX-GJZGRUSLSA-N	292.766	2.526	0	50	CFAA	
O=c1oc(C(F)(F)F)nc2cc(Br)ccc12	1535647458	GCMFURGUVVVSGH-UHFFFAOYSA-N	294.026	2.969	0	50	CFAA	
COc1cc(C2(C(=O)O)CC2)ccc1Br	84659224	MAMGNWLAWNIPSE-UHFFFAOYSA-N	271.110	2.574	0	50	CFAA	in-vitro
C=COCCOC(=O)c1cnc2ccc(F)cc2c1	170594810	DZJKHQVSJLMBMA-UHFFFAOYSA-N	261.252	2.691	0	50	CFAA	
COC1CCC(NC(=O)c2cc(F)c(C)cc2F)CC1	655220772	YXDFWRSJSCTWBT-UHFFFAOYSA-N	283.318	2.961	0	50	CFAA	
CC(C)(CCn1ccc2nccnc2c1=O)C1CC1	664140452	BGUMIMAARIOCTB-UHFFFAOYSA-N	257.337	2.618	0	50	CFAA	
c1ccc2c(CCn3cc(C4CC4)nn3)noc2c1	664123252	AAIKKZANPWLXDK-UHFFFAOYSA-N	254.293	2.539	0	50	CFAA	
Cc1c(-c2ccccc2)nn(C)c1NC(=O)[C@H]1CCCO1	1506427691	ZBXNVWLAJWWWIJ-CYBMUJFWSA-N	285.347	2.513	0	50	CFAA	
O=C(/C=C/c1ccco1)OCC(=O)c1ccccc1	297444	RSUWHRKPYOPNBV-CMDGGOBGSA-N	256.257	2.719	0	50	CFAA	
O=C(O)C[C@H](C(=O)O)c1ccc(Cl)cc1Cl	4649505	SUQQTPHUAHBHIF-ZETCQYMHSA-N	263.076	2.636	0	50	CFAA	in-vitro
C[C@@H](C1CC1)N(C)S(=O)(=O)c1ccc2scnc2c1	1616034339	JICFYZFHQWLZHB-VIFPVBQESA-N	296.417	2.715	0	50	CFAA	
FC(F)(F)CCc1nnc2n1-c1ccccc1COC2	1772807478	XILLAZPPVUTVQZ-UHFFFAOYSA-N	283.253	2.792	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCC(F)(F)F	250867774	RWGDJTWLBZXUEX-AEJSXWLSSA-N	293.285	2.573	0	50	CFAA	
CCCC[C@@H](C(=O)OCC)n1nnc2ccccc21	5309576	VHLPRPNWDYYHCW-ZDUSSCGKSA-N	261.325	2.726	0	50	CFAA	
COc1cc(C)c(C(C)C)cc1S(=O)(=O)NC(C)C	11614105	UKQVMACYIVOXCE-UHFFFAOYSA-N	285.409	2.814	0	50	CFAA	
Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1	18202437	BFXAGDFZGBTWHY-UHFFFAOYSA-N	250.298	2.510	0	50	CFAA	
O=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	19486910	MFRXLIMSOSAADJ-UHFFFAOYSA-N	278.661	2.923	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1cccc(C(F)(F)F)c1	186084	DFUWWNVFLNHUQO-UHFFFAOYSA-N	281.299	2.782	0	50	CFAA	
Cc1cccc(-c2nccn2[C@@H]2CCc3n[nH]cc3C2)n1	1857739137	DLVMGPNQRLTOBS-CYBMUJFWSA-N	279.347	2.707	0	50	CFAA	
Cc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O	57104	XTEGBRKTHOUETR-UHFFFAOYSA-N	278.329	2.547	0	50	CFAA	in-vitro
CC(C)c1noc([C@]23CCC[C@H]2CN(c2cccnn2)C3)n1	845727019	UMRKCVQVQNMHGP-LRDDRELGSA-N	299.378	2.541	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1N)c1ccc(F)cc1	395759	FGWZDXHSUMHBPI-JTQLQIEISA-N	258.296	2.899	0	50	CFAA	
O=Cc1ccc(OCC(=O)Nc2cccc(F)c2)cc1	4840991	MZULPUKULITLJR-UHFFFAOYSA-N	273.263	2.656	0	50	CFAA	
CO[C@]1(C)CCCN(C(=O)c2cc(F)c(F)c(F)c2)C1	230261667	QNIAYFCAMOJKEK-CQSZACIVSA-N	287.281	2.745	0	50	CFAA	
NC[C@@H](NC(=O)c1ccc(F)cc1Cl)C1CCCC1	236262633	YRVAXWWCPDZPGX-CYBMUJFWSA-N	284.762	2.726	0	50	CFAA	
Cc1ccnc(CN2CCC[C@@H]2c2cccnc2)n1	336802002	SFFKROUIIBTTAJ-CQSZACIVSA-N	254.337	2.517	0	50	CFAA	
CC(C)C[C@@H]1CC(=O)N(Cc2nccn2C(C)C)C1	95530387	HEHFDLJPQXVFGQ-CYBMUJFWSA-N	263.385	2.859	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccccc2C)cc1	289681	LEYSMLJYTRMAED-UHFFFAOYSA-N	275.373	2.782	0	50	CFAA	
Cc1cnc(Nc2cccc(N(C)C)c2)nc1N(C)C	2100542691	FAWNGRMXVDVTFH-UHFFFAOYSA-N	271.368	2.661	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)CC12CC3CC(CC(C3)C1)C2	37429975	YMRJLHIMXQEODL-ZZTKBFGJSA-N	291.391	2.669	0	50	CFAA	
CCn1c(SCCC(=O)O)nc2ccccc21	37802	BTPUORIJGQSIMG-UHFFFAOYSA-N	250.323	2.623	0	50	CFAA	
O=C(NCc1nc2ccccc2[nH]1)c1cccs1	200680	HEPYZVOFXYSVGR-UHFFFAOYSA-N	257.318	2.554	0	50	CFAA	
Cc1cccc(C(=O)NCCc2nc3ccccc3n2C)c1	200961	ZCBFAFDAHKTURJ-UHFFFAOYSA-N	293.370	2.854	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1	298654	MCFXEHRWUFEHHB-NEPJUHHUSA-N	279.723	2.946	0	50	CFAA	
Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)o1	1053294	HIBPWXZYDTXKTE-UHFFFAOYSA-N	277.227	2.711	0	50	CFAA	
COc1ccc(-c2ncc3ncn(C)c3n2)c2cccnc12	2356149553	IFEMLLUKWGLSRA-UHFFFAOYSA-N	291.314	2.587	0	50	CFAA	
C[C@@H]1CN(C)[C@H](C)C[C@@]1(CCN)Cc1ccccc1	4154856	RYJLDVIZDHEQLN-INMHGKMJSA-N	260.425	2.924	0	50	CFAA	
COc1cc(C)c(CN2CCSCC2)cc1C	4978564	IGZARWTXAVRPBO-UHFFFAOYSA-N	251.395	2.861	0	50	CFAA	
CSc1nc(NCCN)c2sc3c(c2n1)CCCC3	6719835	LMIQCPXDGCFMNQ-UHFFFAOYSA-N	294.449	2.663	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O	101698082	LGCPSAMVHXYIPG-RTXFEEFZSA-N	257.333	2.921	0	50	CFAA	
CCOc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1	9816632	LLVAXVMFGWOZBK-KGLIPLIRSA-N	291.347	2.915	0	50	CFAA	
Cc1nc(N2CCC[C@@H]2C(=O)O)c2oc3ccccc3c2n1	55565665	IQYLWHVFXDOCMW-LLVKDONJSA-N	297.314	2.738	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2sc(N)nc2C1(C)C	307701617	SDWKFTLJSJORSD-UHFFFAOYSA-N	269.370	2.711	0	50	CFAA	
Nc1cc(Cl)nc(Cl)c1I	116985489	IFTOZCXCTNIPFS-UHFFFAOYSA-N	288.903	2.575	0	50	CFAA	
COC(=O)c1ccn(COc2cc(C)ccc2Cl)n1	2536979	NUQJNLXTHYKLSF-UHFFFAOYSA-N	280.711	2.668	0	50	CFAA	
Cc1nc(NC(=O)c2cc(C)n(C(F)F)n2)sc1C	2733092	VIRNVBBSGYJISP-UHFFFAOYSA-N	286.307	2.912	0	50	CFAA	
CCOC(=O)[C@@H]1S[C@H](c2ccccc2)SCC1=O	4105026	FQOYPXWOSSEWGZ-DGCLKSJQSA-N	282.386	2.666	0	50	CFAA	
Brc1cccnc1SCCn1cccn1	127362229	GCWKXVVPFXGAEH-UHFFFAOYSA-N	284.182	2.833	0	50	CFAA	
Cn1nccc1[C@@H]1CCC[C@@H](N[C@H](CO)c2ccccc2)C1	366728603	JAVCGVNQXKKNDR-BRWVUGGUSA-N	299.418	2.770	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2sccc2C(C)C)C1	237315507	RHQRGTJPVWZXRA-GFCCVEGCSA-N	280.437	2.943	0	50	CFAA	
C[C@H](Nc1cn(C)nc1-c1ccccn1)C1CCOCC1	369865784	UQOZFNCUBPSHNX-LBPRGKRZSA-N	286.379	2.709	0	50	CFAA	
Cn1ccnc1[C@H]1CCCN1C(=O)c1ccc2cc[nH]c2c1	378555689	YJGDDZYWUMTYME-OAHLLOKOSA-N	294.358	2.879	0	50	CFAA	
CN(CCn1cccn1)Cc1ccc([C@@H]2CCCO2)s1	215734620	NAPUUPZNNRYNFD-AWEZNQCLSA-N	291.420	2.928	0	50	CFAA	
CCCC[C@H](O)C(=O)NCC1CCC(CC)CC1	241124203	JGIGUNDVNTWPKX-RUXDESIVSA-N	255.402	2.870	0	50	CFAA	
O=C(NCc1nc(-c2ccccc2)no1)C1CCCC1	43995819	APHTWFHZLMBBBF-UHFFFAOYSA-N	271.320	2.543	0	50	CFAA	
COc1cc(-c2noc(C(C)(C)C3CC3)n2)ccn1	287432938	TTWNAODNNCDMLM-UHFFFAOYSA-N	259.309	2.828	0	50	CFAA	
C[C@@]12CC=CC[C@@]1(C)N(S(=O)(=O)c1ccccc1)C2	45069671	NNWXPGBOXJOHCV-LSDHHAIUSA-N	277.389	2.806	0	50	CFAA	
CC(C)Oc1cc(-c2cccc3cnccc23)[nH]c(=N)n1	426428389	RZNVMGRZGPYHDS-UHFFFAOYSA-N	280.331	2.892	0	50	CFAA	
C[C@@]1(Cn2ccnc2-c2ccccc2C(=O)O)CCCO1	82138986	NCUSLKHJXLNTDY-INIZCTEOSA-N	286.331	2.817	0	50	CFAA	
CCCc1nnc(NCc2cccc(CN(C)C)c2)o1	95363513	JPQPKNXALGKZLZ-UHFFFAOYSA-N	274.368	2.696	0	50	CFAA	
Cc1ccccc1-c1noc(Cn2cccc2C(=O)O)n1	98210951	FBWINOKUMCROGN-UHFFFAOYSA-N	283.287	2.593	0	50	CFAA	
Cc1cc2cc(-c3nc(CN4CCOCC4)no3)ccc2o1	96150279	AUTFIQYLUWNYRN-UHFFFAOYSA-N	299.330	2.623	0	50	CFAA	
Cc1ccc(OCc2nc([C@H]3CCOC3)no2)cc1C	96163895	DHAMSQSQSFBYST-LBPRGKRZSA-N	274.320	2.769	0	50	CFAA	
OC[C@@H](CNCc1cc(F)cc(F)c1)c1ccccc1	163096101	XAYAAPGAPBTTDZ-CQSZACIVSA-N	277.314	2.831	0	50	CFAA	
COc1cc(-c2cccc(-n3cnnc3)c2)c(Cl)cn1	96165895	VEBQBMLDNBATNK-UHFFFAOYSA-N	286.722	2.991	0	50	CFAA	
CCn1ncnc1CNC[C@]1(c2ccccc2)CC1(C)C	639340954	RWPBCHXSABWTQB-KRWDZBQOSA-N	284.407	2.756	0	50	CFAA	
CCC[C@@H](C)C(=O)N1CCC(CN)(C(F)(F)F)CC1	725264680	GWYVHXCRZJTMNY-SNVBAGLBSA-N	280.334	2.552	0	50	CFAA	
CCOc1ccc(CN2CCC[C@@H](c3ncc[nH]3)C2)cn1	670443398	SRKIIWXAYUQUBV-CQSZACIVSA-N	286.379	2.583	0	50	CFAA	
CCON(C(=O)C(=O)c1c[nH]c2cc(F)ccc12)C(C)C	871596627	WBISRIDNOPJWKA-UHFFFAOYSA-N	292.310	2.678	0	50	CFAA	
Cn1nccc1CCN[C@@H]1CCCCc2ccccc2C1	872063604	YFNYENGCUBUJKT-QGZVFWFLSA-N	283.419	2.890	0	50	CFAA	
c1csc(-c2cc(N[C@@H]3CN4CCC3CC4)ncn2)c1	1875275899	KWRGMNBCJFSBGH-CYBMUJFWSA-N	286.404	2.711	0	50	CFAA	
Cn1ccnc1-c1cc(C(=O)NC2CC2)c2ccccc2n1	1875324148	JJWOXVNFTCFASM-UHFFFAOYSA-N	292.342	2.528	0	50	CFAA	
C[C@H]1CCCN1C(=O)CCc1nc(-c2ccccc2)no1	1771615516	KZRUSALCGCSANF-LBPRGKRZSA-N	285.347	2.680	0	50	CFAA	
CC1(C)CCC[C@H]1C(=O)NCc1cccnc1-n1ccnc1	274564925	ATCLMQKMUTZCLM-AWEZNQCLSA-N	298.390	2.710	0	50	CFAA	
CC[C@H]1Cc2ccccc2CN1C(=O)Cc1cc(C)[nH]n1	186403480	FZGCDILUJFJDDZ-INIZCTEOSA-N	283.375	2.624	0	50	CFAA	
CC1(COC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)COC1	727048447	SYARZTNCLZJZDF-VHSXEESVSA-N	280.286	2.935	0	50	CFAA	
CCOc1ccc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)cc1Cl	1800411128	GNZCJEPXSRAUIM-WDNDVIMCSA-N	295.810	2.941	0	50	CFAA	
Cc1nocc1NC(=O)N(C)C1(C(F)(F)F)CC1	1616035264	UTLJXWXOLGBCKQ-UHFFFAOYSA-N	263.219	2.542	0	50	CFAA	
CCc1ccc(CN2CCCC[C@@H]2CCC(=O)O)nc1	215019616	JQAKKRHAZFYRGZ-OAHLLOKOSA-N	276.380	2.863	0	50	CFAA	
CC[C@@H](C(=O)N1CCC2(CC1)OCCO2)c1ccccc1	1053333	MERZLHOBEGLSIZ-OAHLLOKOSA-N	289.375	2.546	0	50	CFAA	
C[C@]1(C2CC2)Cc2nnc(CCNc3ccccc3)n2C1	1775979512	JHFWGLMMBMZOJF-KRWDZBQOSA-N	282.391	2.905	0	50	CFAA	
O=C(O)c1cnc(CN2CCC3(CCCCCC3)C2)cn1	1772710230	TUDZPSYDKDLHJR-UHFFFAOYSA-N	289.379	2.721	0	50	CFAA	
COc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1	5674914	PSKNANIPKWZEDL-OAHLLOKOSA-N	293.407	2.699	0	50	CFAA	
O=C(O)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1	5886664	BJNKGDUQIIAXNR-UHFFFAOYSA-N	254.245	2.634	0	50	CFAA	
Cc1nnc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)o1	14963305	PBJGXIKYNBLWIP-UHFFFAOYSA-N	299.330	2.979	0	50	CFAA	
COc1ccccc1/C=C/CN1CCCC[C@H]1CO	16663075	PWTNKKDAYSEBFQ-VFADXPBXSA-N	261.365	2.555	0	50	CFAA	
Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)c(C)c1	19813410	IIZPDKYVXPXOBJ-UHFFFAOYSA-N	259.309	2.706	0	50	CFAA	
Fc1ccc(-c2ccnc(C3CCNCC3)n2)cc1	205911020	KDDZFNJRBUPOQZ-UHFFFAOYSA-N	257.312	2.750	0	50	CFAA	
COc1ccc(Nc2ncc(C(=O)O)s2)cc1	156126973	WQULWSHIWNZMLK-UHFFFAOYSA-N	250.279	2.594	0	50	CFAA	
Cc1ccc(-c2nccn2[C@@H]2CCCCNC2=O)s1	1875247957	WMDUYSHSJAIERU-LLVKDONJSA-N	275.377	2.761	0	50	CFAA	
CC(C)O[C@@H]1C[C@H](NC(=O)Cc2ccoc2)C1(C)C	331895040	AUDNGKDFRCOQBU-QWHCGFSZSA-N	265.353	2.530	0	50	CFAA	
CC[C@H](c1ccncc1)N(C)C(=O)c1cc2n(n1)CCCC2	449904113	CKVSXXSFDOGBIG-MRXNPFEDSA-N	298.390	2.838	0	50	CFAA	
CC(C)n1nccc1CNC[C@H]1CC(=O)Nc2ccccc21	369858551	XNWSEMYGQRXGFO-CYBMUJFWSA-N	298.390	2.680	0	50	CFAA	
Cc1ccc(C(=O)N2CC(OC(F)F)C2)c2ncccc12	935532556	KXBIURLFYXFIAY-UHFFFAOYSA-N	292.285	2.607	0	50	CFAA	
Cn1cc(CN2CC[C@H](c3ccccc3)CCC2=O)cn1	2100540068	BUKDFGPFSDKEGB-MRXNPFEDSA-N	283.375	2.716	0	50	CFAA	
CC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1	2736240	IEEXAUUKIUMLER-UHFFFAOYSA-N	283.283	2.870	0	50	CFAA	
O=C1C[C@@H](CC(=O)Nc2ccc(C3CC3)cc2)CCCN1	2325779787	CGGKAWCPBBGUES-LBPRGKRZSA-N	286.375	2.809	0	50	CFAA	
C=CC(=O)N1[C@H]2CC[C@@H]1C[C@@](O)(c1ccc(Cl)cc1)C2	2325899537	JFAKDCLPMOTOLF-FOLVSLTJSA-N	291.778	2.867	0	50	CFAA	
Cc1ccccc1NC(=O)c1ccc(N)cc1C(=O)O	190203	GLFIQQAJBYXBAN-UHFFFAOYSA-N	270.288	2.528	0	50	CFAA	
O=S(=O)(c1ccc(Cl)s1)N1CCCCCC1	264700	FCLKVNJECGLJDF-UHFFFAOYSA-N	279.814	2.966	0	50	CFAA	
CCCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1	262155	OWXYWPMLSCITBZ-UHFFFAOYSA-N	282.771	2.915	0	50	CFAA	
Nc1ccc(O)c(-c2nc3cc(N)ccc3s2)c1	264111	NFNHYVICSQKQBA-UHFFFAOYSA-N	257.318	2.833	0	50	CFAA	
CCCN(CCO)Cc1cccc(Br)c1	277432	MTCJFNPIGYILFW-UHFFFAOYSA-N	272.186	2.653	0	50	CFAA	
O=C(c1c(F)cccc1Cl)n1nnc2ccccc21	295976	PCHOTQICGYOAIG-UHFFFAOYSA-N	275.670	2.912	0	50	CFAA	
CCn1c(SCC(=O)OC)nnc1C1CCCCC1	422354	SHNYGMKKOLYBOK-UHFFFAOYSA-N	283.397	2.611	0	50	CFAA	
Cc1ccc(C(=O)Cn2c3ccccc3n3ncnc23)cc1	444760	GAXAMJOGBVJONL-UHFFFAOYSA-N	290.326	2.875	0	50	CFAA	
O=C(Nc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1	458320	UFNRMDMLUXXHNG-UHFFFAOYSA-N	294.310	2.592	0	50	CFAA	
NC(=O)c1cc(Br)cc2c3c([nH]c12)CCCC3	499588	LXGDQFHGGMIMND-UHFFFAOYSA-N	293.164	2.908	0	50	CFAA	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1	2045602	ZYSCGYRGSDVGKB-KRWDZBQOSA-N	296.370	2.681	0	50	CFAA	
CCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1	2865635	KBSTWAVXYAWCRS-UHFFFAOYSA-N	278.421	2.998	0	50	CFAA	
Cc1ccc(-c2noc(CCC(=O)NC(C)(C)C)n2)cc1	2874447	WXCFBGCDGOMVBT-UHFFFAOYSA-N	287.363	2.892	0	50	CFAA	
COc1cc(C=O)ccc1OCC(=O)c1ccccc1	3259766	YCEPMNIGSKPMIO-UHFFFAOYSA-N	270.284	2.769	0	50	CFAA	
O=C(CNC(=O)C1CCCCC1)Nc1ccc(F)cc1F	3325180	GOXDNHJTNBYNNT-UHFFFAOYSA-N	296.317	2.600	0	50	CFAA	
C[C@@]1(C(=O)Nc2cccc(F)c2)Cc2ccccc2C(=O)O1	4186519	QDGATJRMNJKYQO-KRWDZBQOSA-N	299.301	2.936	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2cccs2)C1	19537049	ULKSOVUNGLZHNE-NSHDSACASA-N	253.367	2.523	0	50	CFAA	
Cc1cc(SCCOc2ccccc2)nc(N)n1	4497970	OHGSDOXXCABCOI-UHFFFAOYSA-N	261.350	2.538	0	50	CFAA	
Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)n1	4737049	GSPJEGGFZVLARC-UHFFFAOYSA-N	256.096	2.504	0	50	CFAA	
Cn1c(-c2ccccc2)nnc1N1CCCCCC1	225686820	FAMQPKIZDRVYBQ-UHFFFAOYSA-N	256.353	2.863	0	50	CFAA	
Cc1ccoc1C(=O)N1Cc2cnc(CC(C)C)nc2C1	67907854	NXIMXIFENZKJFR-UHFFFAOYSA-N	285.347	2.733	0	50	CFAA	
CC(C)(C)c1cn(C2CCN([C@@H]3CCSC3)CC2)nn1	20451496	FSFGBRURAVAAST-CYBMUJFWSA-N	294.468	2.718	0	50	CFAA	
COc1cc(N[C@H](C)c2nc3ccccc3[nH]2)ncn1	67964913	XHHPKEORGLJDTN-SECBINFHSA-N	269.308	2.535	0	50	CFAA	
CCCO[C@@H](C)CNC(=O)c1cc(F)ccc1F	67677282	MIXFJFTZXVJJHH-VIFPVBQESA-N	257.280	2.510	0	50	CFAA	
Cc1ccc(CC(=O)Nc2cccc(C(N)=O)c2C)cc1	27247504	QZQHZYPXALFWDP-UHFFFAOYSA-N	282.343	2.584	0	50	CFAA	
CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3	4264	LFBZZHVSGAHQPP-UHFFFAOYSA-N	293.326	2.767	0	50	CFAA	aggregator,biogenic,in-vitro
c1ccc(-c2cc(-c3ccccc3)n3nnnc3n2)cc1	283522	JXCKCBFJUUHPPW-UHFFFAOYSA-N	273.299	2.853	0	50	CFAA	
Cn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cn1	2763680	NQKOCDQYGHZGEE-UHFFFAOYSA-N	269.226	2.691	0	50	CFAA	
O=C1CCCN1c1cc(Br)ccc1F	65337222	AQGBCXDWMMSWFZ-UHFFFAOYSA-N	258.090	2.715	0	50	CFAA	
O=C(NCCc1cn[nH]c1)c1ccc(-c2ccco2)cc1	215558878	TVOJIKRMZFCLJN-UHFFFAOYSA-N	281.315	2.642	0	50	CFAA	
CCC(CC)Nc1nccc(-c2cc(C(=O)O)ccn2)n1	72421949	OHFJJMWBCWWKGZ-UHFFFAOYSA-N	286.335	2.837	0	50	CFAA	
C[C@]1(CNC(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]23)CCCS1	241213346	KOGCJGVOIANMBE-KYEXWDHISA-N	298.452	2.529	0	50	CFAA	
C[C@@H](Cc1ccccn1)N(C)C(=O)C(C)(C)n1cccc1	71765110	FDABNJHBRCMAGY-AWEZNQCLSA-N	285.391	2.708	0	50	CFAA	
Cc1ccc(Oc2ccccc2)c(NC(=O)CC(N)=O)c1	440627333	PVWZYSANJYYJPW-UHFFFAOYSA-N	284.315	2.601	0	50	CFAA	
O=C(c1ccc(C2CCC2)cc1)N1CCC[C@H]1CO	334541101	RBKGJJLTLZKMFI-HNNXBMFYSA-N	259.349	2.551	0	50	CFAA	
C[C@@H](CC(=O)N1CC[C@@H](CCCO)C1)c1ccc(F)cc1	457127762	XCTBDIJFZWEEHO-UONOGXRCSA-N	293.382	2.940	0	50	CFAA	
C[C@@H](NCc1nnnn1CC1CC1)c1cccc(C2CC2)c1	340362341	VYRQAZXQVFBDHN-GFCCVEGCSA-N	297.406	2.811	0	50	CFAA	
CC[C@H](NC(=O)c1n[nH]c2c1CCC2)c1cccs1	132318805	HAZWCCHFNSQNHM-JTQLQIEISA-N	275.377	2.841	0	50	CFAA	
NC(=O)c1cccnc1-c1cccc(Cl)c1F	71278534	JXYNUDXBJXGDKQ-UHFFFAOYSA-N	250.660	2.640	0	50	CFAA	
C[C@H]1OCC[C@H]1NC(=O)N(Cc1ccccc1)CC(F)F	130634970	ILAZAPGEUJTXCJ-DGCLKSJQSA-N	298.333	2.641	0	50	CFAA	
CN1CC[C@@H](Nc2cccc(CCC(F)(F)F)c2)C1=O	132886883	FCOHFTRLRLEUHE-GFCCVEGCSA-N	286.297	2.824	0	50	CFAA	
CO[C@@H]1CCC[C@H](NC(=O)Cc2cnc3ccccc3c2)C1	225489979	AYFUTXRYCBUIHQ-JKSUJKDBSA-N	298.386	2.851	0	50	CFAA	
Cc1ccnn1-c1ccccc1NCc1nccn1C	342556900	LCHGIPRMBRVKDY-UHFFFAOYSA-N	267.336	2.526	0	50	CFAA	
COc1ccccc1C1CCN(C(=O)c2ccno2)CC1	223473211	QCVBJHCAEUOOLV-UHFFFAOYSA-N	286.331	2.703	0	50	CFAA	
CCOC(=O)c1noc(-c2ccc(Cl)cc2)n1	43179009	OOSCXFAGAAVOHX-UHFFFAOYSA-N	252.657	2.567	0	50	CFAA	
CCC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H]1N(C)C	82116371	SHAUEOAOYGPJEB-HUUCEWRRSA-N	290.407	2.577	0	50	CFAA	
CC[C@H](NC(=O)c1cnc(C)s1)c1c(C)noc1C	178919383	MWNNPCAXNCMASG-JTQLQIEISA-N	279.365	2.937	0	50	CFAA	
CC[C@]1(CO)CCCN(c2nnc(C(C)C)s2)C1	91416717	PUYIDAJSNZAFDU-ZDUSSCGKSA-N	269.414	2.650	0	50	CFAA	
Fc1ccc([C@H](CNc2ccncn2)N2CCCC2)cc1	91452192	JYOQDVNLHMRFIC-HNNXBMFYSA-N	286.354	2.865	0	50	CFAA	
CC(C)(CC(=O)N1C[C@@H]2CCCN[C@@H]2C1)c1ccccc1	97823073	GJIJELHWROAUMK-GOEBONIOSA-N	286.419	2.565	0	50	CFAA	
COc1cccc([C@@H](C(=O)O)N(C)Cc2ccc(C)o2)c1	95379867	OSBMMOLAIOVMIC-HNNXBMFYSA-N	289.331	2.854	0	50	CFAA	
COc1cccc([C@@H]2CCCN2Cc2c[nH]cn2)c1	179885618	JGBVKPKYONOOJX-HNNXBMFYSA-N	257.337	2.755	0	50	CFAA	
CCN(CC1=NCCN1)c1cccc2ccccc12	96026450	JHYBPZLKWZTCKT-UHFFFAOYSA-N	253.349	2.668	0	50	CFAA	
Cc1ccccc1[C@@H](CO)NC(=O)CCc1cccs1	539982110	PIAWDVSJKOAVAT-OAHLLOKOSA-N	289.400	2.839	0	50	CFAA	
COC(=O)c1cccc2cc(O)n(C(=O)OC(C)(C)C)c12	261493490	CCIAIWGAPHYPPP-UHFFFAOYSA-N	291.303	2.917	0	50	CFAA	
COc1nc(NCC2C(C)(C)C2(C)C)ncc1F	534632398	BAMGDWIFISOXSR-UHFFFAOYSA-N	253.321	2.718	0	50	CFAA	
CC[C@@H](NC(=O)c1cncc(Cl)c1)c1ncc(C)[nH]1	670452184	INFQQJJFHMJEPT-LLVKDONJSA-N	278.743	2.648	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)N2CC[C@H]3CCCC[C@H]32)CCN1C	952846145	ISJZQGKKWBTSQS-LJISPDSOSA-N	264.413	2.508	0	50	CFAA	
COc1ccccc1OCCc1nnc(C2CC2)o1	952988888	JYKQRHYOQAVQDU-UHFFFAOYSA-N	260.293	2.577	0	50	CFAA	
Cc1cccnc1N1CCC[C@@H](CN2CCCC2)C1	1506415451	OJJCHYVZDCPIEA-HNNXBMFYSA-N	259.397	2.702	0	50	CFAA	
C[C@@H]1CN(C(=O)C[C@@](C)(O)c2ccccc2)C[C@@H](C)S1	221765957	MMGDNUQUTJNOAU-XJKCOSOUSA-N	293.432	2.637	0	50	CFAA	
CCc1c[nH]c(SCCCC(=O)N2CCCCC2)n1	170605619	YQLJGOORSAUUDE-UHFFFAOYSA-N	281.425	2.857	0	50	CFAA	
C[C@@H](N[C@H]1CCCC1(C)C)C(=O)Nc1nccs1	191293465	VVAPRPSRSMZULM-ZJUUUORDSA-N	267.398	2.638	0	50	CFAA	
CN1CCC[C@H](CSc2ncccc2Cl)C1=O	571226014	HEZIRSMDYGWING-SECBINFHSA-N	270.785	2.696	0	50	CFAA	
O=C(CCc1ccncc1)N1CCC[C@@H](c2cccnc2)C1	585130282	MCVGIVSQVHCKLU-QGZVFWFLSA-N	295.386	2.815	0	50	CFAA	
CN(CCC12CC3CC(CC(C3)C1)C2)C(=O)[C@H]1C=CCN1	1506396143	CKGIVLIVSGSZLV-QFQXCOSMSA-N	288.435	2.579	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C[Si](C)(C)C)N=O)cc1	169819578	HXLFVZXDHPPNRD-UHFFFAOYSA-N	286.429	2.545	0	50	CFAA	
CCn1cncc1CN(Cc1ccc2c(c1)OCO2)C1CC1	1506405720	CAFIQYLVHJJNHX-UHFFFAOYSA-N	299.374	2.796	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)c2cc(O)ccc2F)c1	1506396284	QDVDXYBKFZIVER-UHFFFAOYSA-N	288.322	2.815	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N[C@H](C)[C@@H]2CCCO2)c1	609562	LCVYOUBPEWAPMP-YGRLFVJLSA-N	276.336	2.578	0	50	CFAA	
O=C(O)[C@@]1(Oc2ccccc2)CCN(Cc2ccccc2)C1	1615003286	WKDWWYHSCLQURD-GOSISDBHSA-N	297.354	2.795	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	215736412	TXYRIFSQVJNWOZ-WTTBSCSTSA-N	291.734	2.801	0	50	CFAA	
C[C@]12C[C@@H]1CN(Cc1cccc(Cn3cccn3)c1)C2	1772805720	RIQWLRHDEHLQDU-IAGOWNOFSA-N	267.376	2.773	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)c1cnc3c(c1)CCCC3)C2	1772816168	GJZLLXNWYDCJQJ-WMLDXEAASA-N	270.376	2.833	0	50	CFAA	
COC(=O)c1ccc(Oc2ccccc2OC)cn1	1857527354	QCDFISDBVYYAAF-UHFFFAOYSA-N	259.261	2.669	0	50	CFAA	
Cc1nn(-c2ccccc2)c2nc3c(c(C(=O)O)c12)CCC3	11567311	VXSPGOPOPHAPEL-UHFFFAOYSA-N	293.326	2.916	0	50	CFAA	
CCc1noc(C)c1C(=O)NCc1cccs1	13328523	IVVPADXQTCSZDL-UHFFFAOYSA-N	250.323	2.537	0	50	CFAA	
CCCc1cc(C(=O)NC[C@@H]2CCCO2)cs1	13331201	YAGQYNOGHRZJBF-NSHDSACASA-N	253.367	2.609	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)N1CCC(C)CC1	16578826	XFHIODJZDAKKDU-UHFFFAOYSA-N	267.394	2.557	0	50	CFAA	
Nc1nc(-c2ccc(Cl)cc2)c(C(=O)O)s1	19974284	HHXJHHCEEYFAPL-UHFFFAOYSA-N	254.698	2.744	0	50	CFAA	
COCCC(=O)Nc1nc2ccccc2n1CC(C)C	1875247473	MOOHVHMCFJEHIJ-UHFFFAOYSA-N	275.352	2.667	0	50	CFAA	
COC(=O)Cc1ccc(NC(=O)[C@@H]2CC=CCC2)cc1F	408521864	VPFMNLUNSDHFIP-LLVKDONJSA-N	291.322	2.836	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCC[C@H](C(=O)O)C2)s1	128531769	LTAVIMQLXQIDCU-LBPRGKRZSA-N	295.404	2.702	0	50	CFAA	
C[C@@H]1CC(c2nc(C3(S(C)(=O)=O)CC3)no2)C[C@@H](C)C1	350575061	MRGPTSWWLNSVRI-UWVGGRQHSA-N	298.408	2.643	0	50	CFAA	
O=C(Nc1noc2c1CCCC2)[C@@H]1CCc2cccnc21	900786926	HDZZAXLOWDHYHG-GFCCVEGCSA-N	283.331	2.617	0	50	CFAA	
CCn1nc(C)cc1-c1ccc(C2(C(=O)O)CC2)cc1	901046948	VIAWBCYKPHJVIP-UHFFFAOYSA-N	270.332	2.995	0	50	CFAA	
O=C(N[C@H]1CCOc2c(F)cccc21)N1CCC[C@@H]2C[C@H]21	807162649	WDHCRVHIHDOZOH-DDTOSNHZSA-N	290.338	2.843	0	50	CFAA	
CCc1onc(C)c1CN1CCCC[C@H]1c1ncc[nH]1	929842666	ICAUKZMYLBKMIR-ZDUSSCGKSA-N	274.368	2.996	0	50	CFAA	
C[C@H]1CN(CCOc2ccc(Cl)cc2C=O)C[C@H](C)O1	20652592	YHFJCTBWHDEHGS-RYUDHWBXSA-N	297.782	2.641	0	50	CFAA	
CO[C@]1(C)CCCN(C(=O)c2ccc3[nH]ccc3c2)C1	230280829	UTEVUYKADLMAFI-MRXNPFEDSA-N	272.348	2.809	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1F)[C@H]1CCCC[C@H]1O	72116040	XDLVXQDYWQLTNH-QWHCGFSZSA-N	285.746	2.855	0	50	CFAA	
CCCC[C@@](C)(CO)NCc1ccnc2[nH]ccc12	2325754827	VZYMLGRROFGJHI-HNNXBMFYSA-N	261.369	2.594	0	50	CFAA	
Cc1ccc(Cc2nnnn2-c2ccccc2)cc1	2325839026	GUHVPZSSBMVGMS-UHFFFAOYSA-N	250.305	2.562	0	50	CFAA	
COc1cccc(NC(=O)c2ccc(NC(C)=O)cc2)c1	47271	FVRZDBIJEYNQIN-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	biogenic
COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1	102561	QGYWJLXAPFZQEN-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
O=C(O)CCC(=O)Nc1ccc(Cl)cc1Cl	372483	NYCGBSAZWOCXNH-UHFFFAOYSA-N	262.092	2.797	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C	384655	HWNUOEUJZAQTCJ-UHFFFAOYSA-N	283.393	2.603	0	50	CFAA	
O=C(CCn1c(CO)nc2ccccc21)c1ccccc1	390541	WURUPYONKJXQHM-UHFFFAOYSA-N	280.327	2.802	0	50	CFAA	
Cc1cc(C)n(-c2nc(C)nc(NCc3ccccc3)n2)n1	446106	BXOAVGAZRAHKOK-UHFFFAOYSA-N	294.362	2.595	0	50	CFAA	
COc1cccc(NC(=O)[C@@H]2CCOC(C)(C)C2)c1	521780	VEOKCPZVJYNZOY-LLVKDONJSA-N	263.337	2.839	0	50	CFAA	
COC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1	1052301	LUMXSDXIFOXXFD-UHFFFAOYSA-N	265.700	2.763	0	50	CFAA	
O=C(NCc1ccccc1)c1cc(-c2ccccc2O)on1	3908536	AEWCQNXZUKUUIH-UHFFFAOYSA-N	294.310	2.977	0	50	CFAA	
CCN1C(=O)c2ccc(C(=O)Nc3ccccc3)cc2C1=O	4869237	PZYLWJPTQZTSFI-UHFFFAOYSA-N	294.310	2.555	0	50	CFAA	
COc1ccc(C(=O)NCc2ccncc2)cc1Cl	6715876	MXOGUIXMXVEPRQ-UHFFFAOYSA-N	276.723	2.674	0	50	CFAA	
Cc1cc(Br)cc(C)c1O[C@@H](C)C(=O)O	6747040	BBGLAOVVZCRLDO-QMMMGPOBSA-N	273.126	2.918	0	50	CFAA	
CCc1cc(C)c(C(=O)NCCN2CCCC[C@@H]2C)o1	134991337	RZYHAUZJYWCPIY-ZDUSSCGKSA-N	278.396	2.755	0	50	CFAA	
COC(=O)[C@H](COCc1ccccc1)NCc1ccccc1	22015892	VLJXZOGRBCPROS-KRWDZBQOSA-N	299.370	2.535	0	50	CFAA	
COC[C@@H](c1ccccn1)N(C)Cc1ccc2c(c1)CCO2	65374798	IKUCWFQWVGCNNZ-KRWDZBQOSA-N	298.386	2.836	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N1CCC[C@H](CN2CCCC2)C1	20637244	YWQXUGMZUWLQIH-HZPDHXFCSA-N	276.424	2.677	0	50	CFAA	
Cc1cccc(OCCNC(=O)c2cccc(F)c2)c1	21769517	KZNVMPMUBJJOLT-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
COc1cc(CNC[C@@H]2CCCS2)cc(OC)c1	122044188	AWMYTERQRCCRPK-AWEZNQCLSA-N	267.394	2.689	0	50	CFAA	
Cc1c(Cl)c(C(=O)Nc2cccnc2Cl)nn1C	1002332	RBNXQDAERUPJHB-UHFFFAOYSA-N	285.134	2.683	0	50	CFAA	
Cc1c(C)n(-c2ncc(C(F)(F)F)cc2Cl)[nH]c1=O	3116648	AYOSVGSMZJQSBW-UHFFFAOYSA-N	291.660	2.850	0	50	CFAA	
C[C@@H](c1ccco1)N(C)C(=O)c1cnn2c1CCCC2	72148465	FYFLEVCOKYRWAE-NSHDSACASA-N	273.336	2.646	0	50	CFAA	
COc1ccc(CN(C)C[C@@]2(C)CCN(C)C2)c(F)c1	215391289	JAOVIJNMVOXDBZ-INIZCTEOSA-N	280.387	2.608	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1N=c1cccc(-n2ccnc2)[nH]1	363724173	RKLQRPKKLUVZJW-CHWSQXEVSA-N	288.420	2.775	0	50	CFAA	
CSc1cccc(CN(C)C(=O)[C@@H]2CCC[C@H](N)C2)c1	215969834	SMCFIORISQVTGZ-KGLIPLIRSA-N	292.448	2.884	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)c1ccc2c(c1)OCO2	77440160	JGDOBIJXXLXHTN-CYBMUJFWSA-N	298.342	2.824	0	50	CFAA	
Cc1nc(O)cc(CNC(=O)c2cc3ccccc3s2)n1	219262056	GBVMNRWVBBUYPR-UHFFFAOYSA-N	299.355	2.635	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2cccnc2)C1	45221754	YPYXIMNGQKQNSF-CQSZACIVSA-N	291.395	2.571	0	50	CFAA	
Brc1ncc2n1CCN(Cc1ccccc1)C2	40443076	OTJQOTBHIMMPGF-UHFFFAOYSA-N	292.180	2.661	0	50	CFAA	
CC[C@H](COC)NC(=O)N1CC[C@H](c2ccccc2)[C@H]1C	246098874	IDKPJEBPYPHKKY-BMFZPTHFSA-N	290.407	2.999	0	50	CFAA	
COC(=O)c1ccc(Br)cc1Br	47202301	SBKBVWPHNYFFCV-UHFFFAOYSA-N	293.942	2.998	0	50	CFAA	in-vitro
Cc1ccnn1-c1ccccc1NCc1ncnn1C(C)C	290495329	CUJIHIOPSCYVEK-UHFFFAOYSA-N	296.378	2.965	0	50	CFAA	
C[C@H](c1ncc(-c2ccccc2)o1)N1CC[C@H](C(=O)O)C1	178894237	JSSDRMMABXGHKR-YPMHNXCESA-N	286.331	2.809	0	50	CFAA	
COC[C@@H]1CCCN(Cc2cn(C)nc2-c2ccccc2)C1	180199458	XFCGVEKBWSWUBL-OAHLLOKOSA-N	299.418	2.946	0	50	CFAA	
CCN(CC)CCNc1ncnc2cccc(F)c12	91829144	YIJGRZRKBWMAEX-UHFFFAOYSA-N	262.332	2.523	0	50	CFAA	
COc1ccc2[nH]c(CN3C[C@@H]4CC[C@H]3CNC4)c(C)c2c1	97694689	FNTMGFWWZZZDQD-KGLIPLIRSA-N	299.418	2.669	0	50	CFAA	
CC[C@H](NC(=O)c1cc(=O)c(OC)co1)c1cccs1	336946365	OHRAGJZQVQCSJT-VIFPVBQESA-N	293.344	2.591	0	50	CFAA	
Cc1nn(C)c2nc(N3CCC(F)(F)CC3)sc12	95528737	JAZIKRFIDUQFAF-UHFFFAOYSA-N	272.324	2.574	0	50	CFAA	
Oc1ccc(C2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1	298074650	GKJPVVKTSUBHEY-IAGOWNOFSA-N	275.392	2.875	0	50	CFAA	
C[C@H]1CCCN(C(=O)Nc2ccncc2F)CC1	184186403	VDNFGOIOGDAITM-JTQLQIEISA-N	251.305	2.875	0	50	CFAA	
COC(=O)Cc1nc(C(F)(F)F)ccc1Br	263624004	MNGQCHUMGNPAQC-UHFFFAOYSA-N	298.058	2.578	0	50	CFAA	
CO[C@H](C)c1cccc(-c2c(C)nn(C)c2C(=O)O)c1	534658853	JOMGSOKJSSVTSF-SNVBAGLBSA-N	274.320	2.801	0	50	CFAA	
Cc1cnc(CNC(=O)Nc2cccc3c2CCCC3)cn1	299774871	IFVCEANTJQOIGU-UHFFFAOYSA-N	296.374	2.986	0	50	CFAA	
COCc1nc([C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)no1	299789482	YCNOUBBPRXGTFF-ZNMIVQPWSA-N	299.374	2.909	0	50	CFAA	
CCn1nc(CC(C)C)cc1-c1nc(C)nn1CC	823599038	GIRPEBPGWFULCX-UHFFFAOYSA-N	261.373	2.688	0	50	CFAA	
Cc1nc(C(=O)NCCc2nc3ccccc3o2)cs1	825317486	BQSAVGMXBFGGFD-UHFFFAOYSA-N	287.344	2.565	0	50	CFAA	
O=c1c2c(F)cccc2ncn1CCCC[C@H]1CCCO1	670473523	HJYALAOYYJPAQQ-LBPRGKRZSA-N	290.338	2.885	0	50	CFAA	
Cn1ccnc1-c1cc(F)ccc1OC[C@H]1CCCO1	871596278	CLEXLJUZZSOSBH-GFCCVEGCSA-N	276.311	2.784	0	50	CFAA	
O=C(O)[C@@H]1CCC[C@H]1NCCc1cccc(Cl)c1	1875286304	PPXHFPUDSNRHHE-CHWSQXEVSA-N	267.756	2.725	0	50	CFAA	
C=CC(=O)NC1(c2nc(O)cc(C3CC3)n2)CCCCC1	1875375548	DICMSZBEIFNZFS-UHFFFAOYSA-N	287.363	2.521	0	50	CFAA	
Nc1nc(CCCNc2ncnc3ccsc23)cs1	952967191	JBGVETPQCIYEFE-UHFFFAOYSA-N	291.405	2.775	0	50	CFAA	
CC[C@@H]1C=CCN1S(=O)(=O)c1cc(OC)c(C)cc1C	952967503	HZZOSFSCBHGOSI-CYBMUJFWSA-N	295.404	2.651	0	50	CFAA	
CCc1nc(CN=c2cc[nH]c3ccc(OC)cc23)co1	894097849	JKBCFVCYIGKJNT-UHFFFAOYSA-N	283.331	2.828	0	50	CFAA	
Cc1nc(CNC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)sc1C	1565512501	LISAOIIOSGPTGW-TUAOUCFPSA-N	262.378	2.588	0	50	CFAA	
Cc1nn(C)c2nc(N3C[C@H]4CCC[C@@H]3C4)sc12	1565516445	IULJPZVLQWFFCI-VHSXEESVSA-N	262.382	2.717	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN[C@H](C)CC2CC2)c(C)c1	19758108	AKBFESUUCTTYRR-GDBMZVCRSA-N	277.408	2.821	0	50	CFAA	
O=C(O)c1cc(F)c(Br)c(Cl)c1	89064514	FJCXNRXUXORNLD-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
OCCN(Cc1ccccc1)Cc1c(F)cccc1F	55291989	IAJSYDWVBQGJEC-UHFFFAOYSA-N	277.314	2.959	0	50	CFAA	
O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2)C1)c1cn[nH]c1	279900832	FOIBWQDWXBMTDM-BXUZGUMPSA-N	273.311	2.615	0	50	CFAA	
NC(=O)[C@@H]1CN(Cc2ccccc2F)C[C@H]1c1ccccc1	411992211	ZXLHYKRVOPWZRC-JKSUJKDBSA-N	298.361	2.527	0	50	CFAA	
Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1	110075655	NMRMXCLXYLASKB-UHFFFAOYSA-N	272.308	2.673	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N2CC[C@@H](n3ccnn3)C2)CC(C)(C)C1	585130141	JEZXOQGXWQPFSL-HZSPNIEDSA-N	290.411	2.514	0	50	CFAA	
CC[C@@H]1[C@@H](C(=O)NCC2(c3ccccc3)CC2)CCN1C	585130775	BQIIABWKSPBZNM-JKSUJKDBSA-N	286.419	2.565	0	50	CFAA	
O=C1N[C@]2(CCc3ccccc32)C(=O)N1c1cccc(F)c1	683270836	LJXRIQQLSXKGJJ-KRWDZBQOSA-N	296.301	2.724	0	50	CFAA	
Cc1cccnc1NCCN[C@H](C)CN1CCCCCC1	1506416521	GZHVLCMLFNDANM-MRXNPFEDSA-N	290.455	2.656	0	50	CFAA	
CN(CCCNC1CSCCSC1)C1CCCC1	1529167635	KWJQOXZZNRHNBE-UHFFFAOYSA-N	288.526	2.689	0	50	CFAA	
O=C(O)[C@]1(n2ccnc2)CC[C@H](c2ccccc2)C1	1615613954	DNACIVDFBQEBRU-ZFWWWQNUSA-N	256.305	2.631	0	50	CFAA	
Ic1cccc(N2CCCC2)c1	124186271	QDIBLUKQSRZPKN-UHFFFAOYSA-N	273.117	2.891	0	50	CFAA	in-vitro
CN(Cc1ccc(F)cc1Cl)C(=O)[C@@H]1CCC[C@@H]1N	237097773	QBUWHWSGWMBYCW-YPMHNXCESA-N	284.762	2.565	0	50	CFAA	
CC[C@H](C)[C@H](NC(=O)/C=C/c1cocn1)C(F)(F)F	1615585271	AGQKUXJZZSGZLY-DLUMPMLVSA-N	276.258	2.781	0	50	CFAA	
COC(=O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1	34354758	DNQDFGYHUHRIHR-UHFFFAOYSA-N	272.087	2.622	0	50	CFAA	in-vitro
CSc1ccc(/C=C2\[C@H](O)C3CCN2CC3)cc1	16447490	IKWSMIGWZGHVKY-YVGNARHYSA-N	261.390	2.836	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NC2CCCC2)c(C)c1C	16577442	NBLGZYCBRVXYLX-UHFFFAOYSA-N	297.420	2.923	0	50	CFAA	
CN(Cc1ccccc1)[C@@H]1CCCN(CC2CC2)C1	19339732	CEUHWYAQJMJVOF-QGZVFWFLSA-N	258.409	2.993	0	50	CFAA	
C[C@@]12CN(C(=O)c3ccc4nccn4c3)C[C@H]1[C@@H]1CC[C@H]2C1	1857532038	IRTPFXRAAZHCTR-FHIHXZLISA-N	295.386	2.843	0	50	CFAA	
C[C@]1(c2ccccc2)CCCN(CCCC(=O)O)C1	116402472	PBWGAEYTLDEGAN-INIZCTEOSA-N	261.365	2.905	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@H]1CO)c1ccc2ccccc2c1	133304034	DMOVXRKYZMNEPQ-DYVFJYSZSA-N	283.371	2.927	0	50	CFAA	
OC[C@H]1CCCN(Cc2ccc(OC(F)(F)F)cc2)C1	23280919	TUHUDOYDVMWEED-LBPRGKRZSA-N	289.297	2.790	0	50	CFAA	
COc1c(Cl)cccc1I	238394196	OOEJMUOZUDREAD-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	
CC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1	66258	XSBOJWUPSZFPAH-UHFFFAOYSA-N	280.283	2.813	0	50	CFAA	
Cc1nc(-c2ccc(F)cc2)oc1-c1cc[nH]c(=N)n1	2060315013	KTEAYRULSDYBFC-UHFFFAOYSA-N	270.267	2.659	0	50	CFAA	
O=C(O)Cc1cccc(-c2cnc3ccccc3n2)c1	1242260576	VKZFEGNJZIVGPX-UHFFFAOYSA-N	264.284	2.924	0	50	CFAA	
CCc1cn(Cc2ccn(C3CCCC3)n2)ccc1=O	2325777580	MKYQZSQOAXOXTD-UHFFFAOYSA-N	271.364	2.771	0	50	CFAA	
Cc1c(-c2nc([C@H]3CC[C@@H](F)C3)no2)cnc2ccnn12	2325788846	LQQXPLWFLQALBZ-VHSXEESVSA-N	287.298	2.693	0	50	CFAA	
OC12CC3C[C@@H](C1)C(Nc1nc4ccccc4[nH]1)[C@@H](C3)C2	2325807319	QOSFBQIBUGJVBW-SMQZEQHBSA-N	283.375	2.914	0	50	CFAA	
O=C(O)c1ccccc1C(=O)OCc1ccccc1	97700	XIKIUQUXDNHBFR-UHFFFAOYSA-N	256.257	2.742	0	50	CFAA	biogenic,in-man
Cc1nnc(SCc2ccc(C(C)(C)C)cc2)n1N	148904	DCJIPWWWGXVSBE-UHFFFAOYSA-N	276.409	2.890	0	50	CFAA	
O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc2C1	205938	VNNBFGZHUISYGO-UHFFFAOYSA-N	291.347	2.573	0	50	CFAA	
Cn1c(S)nnc1-c1ccccc1Br	1440016	YCYXELBWIYJJNP-UHFFFAOYSA-N	270.155	2.533	0	50	CFAA	
Cc1nc(N[C@H]2CCOC3(CCOCC3)C2)nc(C)c1C	2356137785	ZLMQMENFWBZEHB-AWEZNQCLSA-N	291.395	2.542	0	50	CFAA	
CC[C@H](NC(=S)NC(=O)c1cccnc1)c1ccccc1	2991748	OMAYGMIJSXNUCV-AWEZNQCLSA-N	299.399	2.837	0	50	CFAA	
CCC1=NN(C(=O)c2cccs2)[C@@](O)(C(F)(F)F)C1	4487734	KMIYQUNIILCXJW-JTQLQIEISA-N	292.282	2.611	0	50	CFAA	
CC1(C)C[C@@H](N2N=C(c3ccccc3)CC2=O)CCO1	4867100	DNKYSMUELKMFQG-ZDUSSCGKSA-N	272.348	2.581	0	50	CFAA	
CCOc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12	6702439	OXBXFBPRFXFDQT-UHFFFAOYSA-N	289.331	2.720	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	101325437	VZXDGZDOHPIJMM-STQMWFEESA-N	255.317	2.705	0	50	CFAA	
Cc1ccc(C(C)(C)C)c(OCCCNCCN)c1	20118387	HNFXGDVXSGJABD-UHFFFAOYSA-N	264.413	2.610	0	50	CFAA	
Cc1ccnc(Cn2cc([C@H]3CC=CCC3)nn2)c1	67983417	QMXVTCWQHSKSNF-ZDUSSCGKSA-N	254.337	2.854	0	50	CFAA	
C[C@H](N[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccccc1	20271551	SLPYPYKUAHZCFK-XJKSGUPXSA-N	294.354	2.669	0	50	CFAA	
Cn1c(C(=O)NCCN2CCCC2)ccc1-c1ccccc1	172979257	PSBAKEASWOFWPY-UHFFFAOYSA-N	297.402	2.518	0	50	CFAA	
CC[C@H](Nc1cc(OC)ncn1)c1nccs1	65464231	DWLFVCCEPRHDFE-QMMMGPOBSA-N	250.327	2.505	0	50	CFAA	
Cc1nc([C@H](C)n2cccc2)n(-c2ccc3c(c2)OCO3)n1	65505353	BXQMXXQMUJRKNF-NSHDSACASA-N	296.330	2.715	0	50	CFAA	
Cc1cc(Cn2ccnc2)c(C)cc1Cn1ccnc1	499734	NYAUDKLEAIYMOH-UHFFFAOYSA-N	266.348	2.793	0	50	CFAA	
CS(=O)(=O)Nc1cccc(-c2cnc3ccccc3n2)c1	1399325	WCXZAWHWAGELNN-UHFFFAOYSA-N	299.355	2.668	0	50	CFAA	
Cc1cc(-c2ccc(Br)s2)nc(N)n1	1384211	IFRBOBPDAAVOJF-UHFFFAOYSA-N	270.155	2.858	0	50	CFAA	
O=C(O)c1ccn(COc2ccc(Cl)cc2Cl)n1	2535533	RVIFWTUYSFLKSH-UHFFFAOYSA-N	287.102	2.925	0	50	CFAA	
CC(C)c1nc(CN(C)[C@@H](C)Cc2cnccn2)co1	214950299	AONWWMGZDRTPNY-LBPRGKRZSA-N	274.368	2.651	0	50	CFAA	
Cc1cscc1C(=O)N[C@@H](C)CN(C)C(C)C	253420418	WXHWYPRVRKVTLU-NSHDSACASA-N	254.399	2.515	0	50	CFAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)C1CCC1	78544794	KFZHRAXJSNVGPC-CYBMUJFWSA-N	275.348	2.983	0	50	CFAA	
NC(=O)CCn1ccnc1-c1cc(Cl)ccc1Cl	71479415	REXVDZQOZAHKKJ-UHFFFAOYSA-N	284.146	2.732	0	50	CFAA	
O=C(O)[C@@H]1CCCN(c2nc3cc(Cl)ccc3o2)C1	34924862	FTONUPPJTJISTE-MRVPVSSYSA-N	280.711	2.782	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1n[nH]c(C)c1Cl	216081392	BPURVMHGLBUFRV-UHFFFAOYSA-N	268.748	2.608	0	50	CFAA	
Cc1ccnc(N[C@@H]2CCN(C(=O)C3CCCCC3)C2)c1	242106171	WHNXJEPKAKOKEL-OAHLLOKOSA-N	287.407	2.983	0	50	CFAA	
CCOc1ccc2nc(CN(C)Cc3ccn[nH]3)ccc2c1	216532225	KVDINMOFOODLHV-UHFFFAOYSA-N	296.374	2.989	0	50	CFAA	
Cc1ncsc1CN1CC[C@@]2(CCCO2)CCC1=O	72163113	YMURGFPQJBTEDZ-CQSZACIVSA-N	280.393	2.513	0	50	CFAA	
S=c1nc(NC[C@H]2CCCO2)c2ccccc2[nH]1	197636067	HGHGODASYFZUHM-SECBINFHSA-N	261.350	2.883	0	50	CFAA	
Cc1c(F)cccc1NC(=O)c1cnc(C2CC2)nc1N	289234075	OVBUULGFIIWCTP-UHFFFAOYSA-N	286.310	2.636	0	50	CFAA	
COc1cccc(CCCN(C)C[C@H]2CCOC2)c1	178342940	LIDYNCJSEJMVEA-OAHLLOKOSA-N	263.381	2.596	0	50	CFAA	
C[C@@H](Cn1cccn1)NC(=O)c1scc2c1CCCC2	220364521	JWODYYOCMAOWEG-NSHDSACASA-N	289.404	2.642	0	50	CFAA	
CC1(C)CN(Cc2cc(O)nc(O)n2)C[C@@H]1c1ccccc1	426668275	IASQXXYOJKRDKF-CQSZACIVSA-N	299.374	2.513	0	50	CFAA	
COc1cc(C(F)(F)F)ncc1Br	238337523	LLCBHHNMCLINRY-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
C[C@@H](NCc1ccccc1)C(=O)c1ccc2c(c1)OCO2	231158620	KRNIYOJEASBDDP-GFCCVEGCSA-N	283.327	2.776	0	50	CFAA	in-vitro
Cc1nnc(-c2cccc(-c3ccc(N)nc3)c2)o1	96152222	KRQIGWYWMLVSNO-UHFFFAOYSA-N	252.277	2.689	0	50	CFAA	
Nc1cc(F)c(Cl)cc1I	95835458	VQKNRDMUFGHRFG-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	in-vitro
CCCc1nnc(NCc2nc3ccc(OC)cc3[nH]2)o1	95375390	ILROKMWLJHKTHA-UHFFFAOYSA-N	287.323	2.519	0	50	CFAA	
c1ccc2c(c1)CC[C@@]21C[C@H]1c1nc([C@H]2CCOC2)no1	245339101	QLKPMEGOAIEKKF-RVSPLBMKSA-N	282.343	2.945	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C21CC1	247380977	JGZAZUCSEKJCFS-YIYPIFLZSA-N	283.327	2.538	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CC(=O)Nc2ccccc21	249101379	DTFABTPUVRNLGC-XBFCOCLRSA-N	286.375	2.807	0	50	CFAA	
OC1(CCN[C@@H]2CCN(c3ccc(F)cc3)C2)CCCC1	584885844	NCZPULIWGZNJHE-OAHLLOKOSA-N	292.398	2.689	0	50	CFAA	
CC[C@H](NC(=O)Cc1cccc(OC)c1)c1ncc(C)[nH]1	670456134	RHWNIIJTGZADCZ-AWEZNQCLSA-N	287.363	2.537	0	50	CFAA	
COC(=O)c1csc([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)c1	1565504709	BUGKHVILZUOTDZ-NXEZZACHSA-N	297.376	2.915	0	50	CFAA	
CC(C)=Cc1nc(-c2ccc(S(C)(=O)=O)cc2)no1	109608432	OLNYIOHJQMNYPI-UHFFFAOYSA-N	278.333	2.563	0	50	CFAA	
COCC1CN(C(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)C1	585131553	ZAVDAKKPNGUXFV-DGCLKSJQSA-N	253.386	2.554	0	50	CFAA	
Cc1occc1[S@](=O)CC(=O)N[C@@H](C)c1ccccc1	189653833	ISXGSHOUHMQYJP-PRWKNARSSA-N	291.372	2.573	0	50	CFAA	
c1cnnc(NCc2ccc(OCC3CC3)cc2)c1	191839423	QHZXHTTULHWHKK-UHFFFAOYSA-N	255.321	2.878	0	50	CFAA	
Cc1ccc(CNC(=O)c2cccc(C3CC3)c2)c(=O)n1C	563356743	PWEUWHSVWHUQIR-UHFFFAOYSA-N	296.370	2.501	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2nc3c(s2)C(=O)CCC3)o1	175669753	YDFRKUAPUUKJQX-UHFFFAOYSA-N	291.332	2.519	0	50	CFAA	
O=C(/C=C/c1ccccc1)N[C@@H](O)C(Cl)(Cl)Cl	283983	HHBQQDDALDBXDX-FGEFZZPRSA-N	294.565	2.505	0	50	CFAA	
COc1ccc(N[C@H](C)c2ccncc2OC)cn1	1857529443	VGBLDAQNPURGIP-SNVBAGLBSA-N	259.309	2.667	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCC2)C[C@H]1CC(=O)O	1535542479	BUWVJFWNURYXJH-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
CC(C)c1cnc(N[C@H]2COC[C@H]2Cc2ccncc2)nc1	1704338225	PJRVRLPEERARRW-ZBFHGGJFSA-N	298.390	2.665	0	50	CFAA	
Cc1ncc(CN(CCO)CC2=CC[C@H]3C[C@@H]2C3(C)C)[nH]1	1704335247	BSXKOERYJBSCCS-HOCLYGCPSA-N	289.423	2.505	0	50	CFAA	
CCOc1cccc(Cc2noc(C3(C)CC3)n2)n1	1614997943	OYIKKOBEGLUSAH-UHFFFAOYSA-N	259.309	2.506	0	50	CFAA	
Cc1ncc(CN(C)[C@H](C(=O)O)c2ccsc2)s1	573570772	MECFXXZQZUXPGX-NSHDSACASA-N	282.390	2.771	0	50	CFAA	
Cc1cnc(-c2nccn2-c2ccc3c(c2)COC3)cn1	1772816898	WGVYIAOPGUJFOI-UHFFFAOYSA-N	278.315	2.668	0	50	CFAA	
O=C(OCc1ccc(F)cc1)c1ccc2c(c1)OCO2	5014099	GNNMWANENAOPGS-UHFFFAOYSA-N	274.247	2.911	0	50	CFAA	
CCCCN(CC)C(=O)c1c(OC)cccc1OC	5614890	SQIOYKQPJPTYQC-UHFFFAOYSA-N	265.353	2.966	0	50	CFAA	
O=C1CS[C@H](c2ccccc2)N1CCN1CCCCC1	5774994	DGFFZZLVGJPRCR-MRXNPFEDSA-N	290.432	2.747	0	50	CFAA	
COc1ccc(-c2nc(C(=O)O)c(C)s2)cc1OC	11766543	XKDRZJURBKRDTP-UHFFFAOYSA-N	279.317	2.834	0	50	CFAA	
CC(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C	16447839	KVICQEVRFOWEFR-NSHDSACASA-N	260.337	2.796	0	50	CFAA	
Cc1nnc(CN(C)C(=O)c2cc3ccccc3s2)o1	19219998	PVEJYQWYBWXOAA-UHFFFAOYSA-N	287.344	2.865	0	50	CFAA	
CCN1CC[C@H](n2ccnc2-c2ccncc2Cl)C1	1857717089	WESBRLWXKFVZCK-NSHDSACASA-N	276.771	2.865	0	50	CFAA	
Cc1cccc(CN2C(=O)[C@@]3(CCNC3)c3ccccc32)c1	1875248402	OOSPIWALVPHTSD-LJQANCHMSA-N	292.382	2.773	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)nc1	459017	FWQAIVBJLOFNNC-UHFFFAOYSA-N	289.335	2.656	0	50	CFAA	
COc1cccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1	2389127	DNXONWHJJNOKEU-LBPRGKRZSA-N	295.335	2.736	0	50	CFAA	in-vitro
COc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1	19735586	QEBOYBVMAZLNLX-SFHVURJKSA-N	282.387	2.690	0	50	CFAA	in-vitro
CC[C@H]1CC[C@@](NC(=O)OC(C)(C)C)(C(=O)O)CC1	1857780630	ZAZPLMHOAWBGOA-YPFXGUDJSA-N	271.357	2.935	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@@H](C(=O)O)CC[C@@H]2C)cc1C	263472571	DUINYIPOOZLHIO-JSGCOSHPSA-N	275.348	2.629	0	50	CFAA	
OCCCCCN1CCN(c2ccccc2Cl)CC1	51019796	JDBXGONWTRXKEL-UHFFFAOYSA-N	282.815	2.625	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)c2cc(C)nc(O)c2)C1	180486293	YAUIYVLAVIENIE-HNNXBMFYSA-N	262.353	2.748	0	50	CFAA	
Cc1c([C@@H](C)NC(=O)c2ccc(Cl)cc2O)cnn1C	193132868	ADUZXUZHUBQWPN-MRVPVSSYSA-N	293.754	2.579	0	50	CFAA	
Oc1cncc(-c2ccc3c(c2)OC(F)(F)O3)c1	401109733	HFASVTBCCORPEC-UHFFFAOYSA-N	251.188	2.776	0	50	CFAA	
COc1ccnc(CN2C[C@H]3C4CCC(CC4)[C@H]3C2)c1	72137371	IGDPKRJAYMRESA-QDIASNEPSA-N	272.392	2.958	0	50	CFAA	
C[C@@H](C(=O)N[C@H](C)c1ccc(Br)cc1)N(C)C	584907715	OGGULJMAOCFYFK-ZJUUUORDSA-N	299.212	2.576	0	50	CFAA	
CN(CCC(N)=O)Cc1cc(Cl)cc2ccccc12	930470692	JCMNFGPQEJGGDW-UHFFFAOYSA-N	276.767	2.800	0	50	CFAA	
COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1	29598	XSAVTRYTOUEPHV-UHFFFAOYSA-N	291.372	2.516	0	50	CFAA	
Cc1ccnc(SCC(=O)Nc2ccccc2)n1	128022	UJTFYBOOHSGYCZ-UHFFFAOYSA-N	259.334	2.516	0	50	CFAA	
CCCC(=O)Nc1nnc(COc2ccccc2)s1	377550	FWBOXFLQINJBTA-UHFFFAOYSA-N	277.349	2.856	0	50	CFAA	
O=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1	440449	NJGBTZWLSFNSCZ-UHFFFAOYSA-N	295.294	2.559	0	50	CFAA	
CN(C)C(=O)COc1ccc(Cl)cc1Br	577318	WGJKFRRCDIPHOI-UHFFFAOYSA-N	292.560	2.570	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)NCCc1ccccc1	2822158	QIATYMWUEZURGC-CYBMUJFWSA-N	287.334	2.952	0	50	CFAA	
COc1cc(C)ccc1OCCSc1ncccn1	2844513	KYIDEYXROACOPA-UHFFFAOYSA-N	276.361	2.965	0	50	CFAA	
Cc1ccc(C(=O)O)cc1NC(=O)c1ccccc1	3213506	CYXPYFDVSXZFNX-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	
FC(F)(F)c1cc(-c2ccccc2)nc(-n2cncn2)n1	3909550	WISRYAWHFWUUEL-UHFFFAOYSA-N	291.236	2.743	0	50	CFAA	
C[C@]1(C23CC4CC(CC(C4)C2)C3)NC(=O)CS1	4012299	SQKWCXSZGLKVPQ-HWMFUMESSA-N	251.395	2.782	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	4134011	PVYMNIJDLNZWFT-OLZOCXBDSA-N	273.332	2.909	0	50	CFAA	
Cn1nccc1C(=O)NC(c1ccccc1)c1ccccc1	6726127	UEXLXRVTKWOXPO-UHFFFAOYSA-N	291.354	2.940	0	50	CFAA	
O=C(c1cn2c3c(cccc3c1=O)CCC2)N1CCCCC1	22235386	UXBADDMNLSRPCI-UHFFFAOYSA-N	296.370	2.574	0	50	CFAA	
CC[C@@H](CO)N(Cc1cccc(O)c1)Cc1ccccn1	55244075	SXZLGXUGXOJFFI-INIZCTEOSA-N	286.375	2.560	0	50	CFAA	
O=C(O)[C@H]1CCCCN1c1nc2ccccc2s1	22221683	WVQBCPKMRCVDJD-SNVBAGLBSA-N	262.334	2.740	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@@H]2C[C@@H](C)N(C)C[C@H]2C)C12CCC2	247136721	AWTPMGAGJUTLCY-DGXTUMSLSA-N	280.456	2.652	0	50	CFAA	
Cc1nc(CN(C)C(=O)CCN2CCC[C@H](C)C2)cs1	20535788	ZCYFMGXYZYZSLF-LBPRGKRZSA-N	295.452	2.532	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC[C@@H](O)C2)CC1	110914988	SSWIJCQQSRKHQR-LLVKDONJSA-N	255.358	2.549	0	50	CFAA	in-vitro
CCCn1ncc2[nH]c(-c3ccc(NC(C)=O)cc3)nc21	23153622	YUCRJESHAXMXOQ-UHFFFAOYSA-N	283.335	2.795	0	50	CFAA	
COc1ccc(OCc2ccccc2C(=O)O)cc1	4107700	RNRMBJRWOOJYDL-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	in-vitro
OCc1cc(-c2ccc(Cn3ccnc3)cn2)ccc1F	65395108	YUNGVUFOLGEPBA-UHFFFAOYSA-N	283.306	2.625	0	50	CFAA	
Cc1nc(CN(C)Cc2cccc(-c3ncn[nH]3)c2)cs1	20780632	UAIBCXKMHPFREP-UHFFFAOYSA-N	299.403	2.869	0	50	CFAA	
ClC1=CC[C@@H]2CN(CCN3CCCCC3)C[C@H]2C1	22456132	VBAVWASTSFNHBO-ZIAGYGMSSA-N	268.832	2.937	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	252516418	SJUFPSVPUBCCEO-BJIWRROBSA-N	250.386	2.909	0	50	CFAA	
CCCN(Cc1cccnc1)Cc1nc(C)ccc1O	63855825	QECNWWOSTBSSIS-UHFFFAOYSA-N	271.364	2.903	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC1C[C@H](C)O[C@@H](C)C1	328635981	VFWXXSQGNUZEHP-RMRHIDDWSA-N	255.402	2.593	0	50	CFAA	
Fc1ccccc1-c1n[nH]cc1CN1CCSCC1	32547853	ODRAZYIUOFWXQZ-UHFFFAOYSA-N	277.368	2.765	0	50	CFAA	
COc1ccc(-c2ccc(CNC(=O)C(C)(C)N)cc2)cc1	237286072	UBPXJEQALPWQDG-UHFFFAOYSA-N	298.386	2.716	0	50	CFAA	
CN(C)C(=O)c1ccccc1-c1ccnc2c1ccn2C	72478438	JCOYHCGECBFSQM-UHFFFAOYSA-N	279.343	2.942	0	50	CFAA	
OCc1cc2ccccc2nc1N1CC[C@]2(CCCOC2)C1	376477684	REWYXXHYCDASIT-GOSISDBHSA-N	298.386	2.734	0	50	CFAA	
CC(C)n1cc([C@H](O)C(Cl)(Cl)Cl)cn1	74934406	LVFLFFUCGFWOKY-ZETCQYMHSA-N	257.548	2.868	0	50	CFAA	
O=C(c1ccnn1CC(F)(F)F)N1CCCC12CCC2	336264568	FRFCKGZEBDSKOO-UHFFFAOYSA-N	287.285	2.604	0	50	CFAA	
COc1ccc(Cl)cc1Nc1cc(C)nc(N)n1	72437553	IRDDPFLTAOUWCW-UHFFFAOYSA-N	264.716	2.773	0	50	CFAA	
CC[C@H](C(=O)N(C)Cc1ccc(C)o1)n1cccc1	71746418	MMKRLUKOCBPRRS-CQSZACIVSA-N	260.337	2.999	0	50	CFAA	
COCCCNc1ccc(-c2ccccc2OC)nn1	71754425	QOBIGFZIPFMHGH-UHFFFAOYSA-N	273.336	2.601	0	50	CFAA	
COC[C@H]1CCCN(C(=O)c2ccc(OC)cc2C)C1	222312782	WUERWJYIIMFAFH-ZDUSSCGKSA-N	277.364	2.502	0	50	CFAA	
Cc1cccnc1C(=O)Nc1cnn(Cc2ccccc2)c1	426159835	GWHGMBSAYJQPED-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
C[C@@H](C(=O)N(C)Cc1ccco1)n1cnc2ccccc21	46672266	IGFFUEHDJLVOOC-LBPRGKRZSA-N	283.331	2.849	0	50	CFAA	
C[C@H](NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccccc1	239412353	SOXODUANAZANAK-MFGQWXODSA-N	287.359	2.611	0	50	CFAA	
CSC[C@H]1CCCN(c2cc(C3CC3)ncn2)C1	95353281	QJUWYUHXHKXWHZ-NSHDSACASA-N	263.410	2.933	0	50	CFAA	
C/C=C/CC(=O)N1C[C@@H](N(C)C)[C@H](c2ccc(C)cc2)C1	95518193	SNPWIHDBLBEYLU-LZCSOBMZSA-N	286.419	2.817	0	50	CFAA	
COc1cc(CN2CCCCC[C@H]2CO)ccc1F	97394132	HXLSPVOYYMCMAG-ZDUSSCGKSA-N	267.344	2.571	0	50	CFAA	
Cc1nc(C)c(C)c(N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)n1	91706486	GYRPJRWBTLXPHW-NMWPEEMBSA-N	257.381	2.884	0	50	CFAA	
Cc1cc(C)nc(CN(C)Cc2nnc(C(C)C)o2)c1	244715843	LDKCZZRSXPLDSX-UHFFFAOYSA-N	274.368	2.837	0	50	CFAA	
O=C(NCCc1ncc[nH]1)c1[nH]c2ccccc2c1Cl	345307229	MIPRSWGTMJTQTA-UHFFFAOYSA-N	288.738	2.517	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C	241081881	YRWGVPOEVCQBBK-OVYBAWALSA-N	293.366	2.861	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)N1CCC[C@H](CO)C1)C2	251179421	QNYTZMLBTUFEEN-WSMBLCCSSA-N	294.439	2.615	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(N)(CC2CCC2)CC1	255188487	KELMMKCLUSTVGT-UHFFFAOYSA-N	268.401	2.905	0	50	CFAA	
CC1(NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)CCCCCC1	253618395	MKFFVDKSVNTPCC-FRRDWIJNSA-N	251.370	2.783	0	50	CFAA	
O=C(O)[C@@H](O)c1c(OC(F)F)ccc(Cl)c1Cl	263624722	SXGKKZHQJWINRO-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
CC(C)(C)C(C)(C)NC(=O)NC[C@@H](O)c1cccc(O)c1	584898414	POURHAJVEKTWTF-CYBMUJFWSA-N	294.395	2.550	0	50	CFAA	
Cc1ccc([C@@H](C)n2cnc3cccc(F)c3c2=O)cn1	584894518	JDQQUYCBJGZIHE-LLVKDONJSA-N	283.306	2.848	0	50	CFAA	
Cc1cc(CN[C@@H](C)CN2CCCCC2)cnc1C	584888302	USTSLTXPUBRTOW-AWEZNQCLSA-N	261.413	2.662	0	50	CFAA	
O=C(O)C12CCC(C(=O)Nc3ccccc3)(CC1)C2	585134471	VMFHTIIAOCFBSG-UHFFFAOYSA-N	259.305	2.660	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)N1CC[C@@]12CCCOC2	1875296437	XEAMLTCAGCKKJT-OAHLLOKOSA-N	295.766	2.744	0	50	CFAA	
CCc1cc(N2CC3(CCN3Cc3ccccc3)C2)ncn1	952964106	PCOCHDOURCXMAP-UHFFFAOYSA-N	294.402	2.504	0	50	CFAA	
c1cnc2[nH]cc(-c3csc([C@@H]4CCNC4)n3)c2c1	887275705	OFGZDAMSGQBDBY-SECBINFHSA-N	270.361	2.763	0	50	CFAA	
CN(C)Cc1ccc(F)c(-c2ccc3c(c2)C[C@@H](N)C3)c1	899323780	IOPNOIWWZILPMB-INIZCTEOSA-N	284.378	2.980	0	50	CFAA	
C[C@@H](NC(=O)c1n[nH]c2ccc(Cl)cc12)C(F)F	1361610116	VASVFMGWYODHQC-RXMQYKEDSA-N	273.670	2.600	0	50	CFAA	
CC(C)(C)c1cnc(NC(=O)N[C@H]2C[C@@H](O)C2(C)C)s1	408382484	RJRCPPMAUQEZKX-DTWKUNHWSA-N	297.424	2.722	0	50	CFAA	
OCC[C@H]1CCN(CCCc2cncc3ccccc23)C1	408525509	LWKYZNIOCFRYFV-OAHLLOKOSA-N	284.403	2.872	0	50	CFAA	
Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CCS[C@@H](C)CC1	277401339	GYURISNNBXGVSH-MNOVXSKESA-N	295.452	2.559	0	50	CFAA	
CCS(=O)(=O)c1cccc(N[C@@H]2CCCSC2)c1	170594042	AINLMTMXAOSFMQ-GFCCVEGCSA-N	285.434	2.788	0	50	CFAA	
CCN1CCCC[C@@H]1CNC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	170625327	OYRYNFXCKLFHQG-CAOSSQGBSA-N	295.471	2.985	0	50	CFAA	
CCN1CCC[C@H](NC(=O)c2cc(-c3ccccc3)no2)C1	194658315	LWMREIMCXIFTJE-AWEZNQCLSA-N	299.374	2.556	0	50	CFAA	
COCC1(CN[C@H](C)Cn2nc(C)cc2C)CCCC1	1506419660	HKSKANGZOWXTFW-CQSZACIVSA-N	279.428	2.685	0	50	CFAA	
CCCN(CCc1ccccc1)Cc1cncnc1	1506429526	TYKLCOFLZMWHOJ-UHFFFAOYSA-N	255.365	2.931	0	50	CFAA	
Cc1cc(C)c2nc(SCC(=O)O)nc(C)c2c1	19819513	PCKNLBDSLJVBKJ-UHFFFAOYSA-N	262.334	2.732	0	50	CFAA	
Cc1cc(O)cc(=O)n1CCc1c[nH]c2ccc(F)cc12	1547201043	RJHLXNLLVPQTOC-UHFFFAOYSA-N	286.306	2.725	0	50	CFAA	
Cc1ccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)nc1	1704297921	BDDMGKFTSFKVQQ-LVYXFOGZSA-N	287.451	2.941	0	50	CFAA	
Cc1ccc(O[C@@H](C)c2nnc(S)n2C)cc1C	6234127	LSTUKJRABJZHAL-JTQLQIEISA-N	263.366	2.861	0	50	CFAA	in-vitro
CC(C)CNC(=O)[C@H](C)Oc1ccc(Cl)cc1	14398589	UQLCILPKSXGWRY-JTQLQIEISA-N	255.745	2.880	0	50	CFAA	
CC1=C(CN2C[C@H]3CCN(C)C(=O)[C@H]3C2)C(C)(C)CCC1	1772816920	XXBUABOFRARFNL-CABCVRRESA-N	290.451	2.923	0	50	CFAA	
O=C(CCC1CCCCC1)NCCCn1ccnc1	5387775	IAUIQUNOWSYGQO-UHFFFAOYSA-N	263.385	2.750	0	50	CFAA	
O=c1[nH]c(SCCc2ccccc2)nc2c1CCCC2	11903574	BZCNGAJGJUBMCO-UHFFFAOYSA-N	286.400	2.984	0	50	CFAA	
C[C@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F	12649050	PLTXZUYAJDKNFI-RNFRBKRXSA-N	285.262	2.553	0	50	CFAA	
CCNCC[C@H]1CCC(=O)N1Cc1ccc(Cl)cc1	15003468	GABCPZYCRVEBAE-CQSZACIVSA-N	280.799	2.831	0	50	CFAA	
O=C(Nc1cccnc1)C1CCN(Cc2ccccc2)CC1	16606200	IXXHKHYCMBZJFP-UHFFFAOYSA-N	295.386	2.932	0	50	CFAA	
COC(=O)c1ccc(CN2CCC[C@@H](c3ccn[nH]3)C2)cc1	19733184	ADHUQDYAHQDLPE-OAHLLOKOSA-N	299.374	2.576	0	50	CFAA	
CCN(CC)C(=O)C(=O)c1c(C)[nH]c2ccccc12	3038930	JYRJMDZLPVZPFR-UHFFFAOYSA-N	258.321	2.527	0	50	CFAA	
COc1ccc(C)cc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	4197473	QMAXCKLCCMYNSM-NEPJUHHUSA-N	291.347	2.833	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2C[C@@H]2c2cccnc2)ccc1C(=O)O	120406831	FJHOGEPUFKGPRZ-HUUCEWRRSA-N	296.326	2.830	0	50	CFAA	
O=C(Nc1ccc(F)nc1)N1CC[C@@H](C2CCC2)C1	841673465	QRAUCOKNWLYPOC-LLVKDONJSA-N	263.316	2.875	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1CC(C)(C)C)c1nc[nH]n1	933855415	KPCIFUDQZDFIOG-NSHDSACASA-N	286.379	2.884	0	50	CFAA	
CC[C@]12C[C@H]1CN(Cc1noc(-c3ccccc3)n1)C2	1772818677	JJBYUZDGKKNNSP-XJKSGUPXSA-N	269.348	2.969	0	50	CFAA	
c1ccc(CCN[C@H]2CCCC23CCOCC3)nc1	225635598	PVGAXYZXIVGTND-HNNXBMFYSA-N	260.381	2.563	0	50	CFAA	
Oc1cccnc1CSc1nc2ccccc2[nH]1	186940	AEYZDLUGJFGAJU-UHFFFAOYSA-N	257.318	2.956	0	50	CFAA	
CC[C@@]1(C)N(O)C(C)(C)C(c2ccc(OC)cc2)=[N+]1[O-]	269119	NFUGMFDXKUUIQJ-OAHLLOKOSA-N	278.352	2.604	0	50	CFAA	
Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCO1	468196	ADSMETMUSOKEIT-NSHDSACASA-N	284.153	2.875	0	50	CFAA	
Oc1ccc(NC(=S)NCCc2ccccc2)cc1	469280	DPOXQSVWYKACBU-UHFFFAOYSA-N	272.373	2.921	0	50	CFAA	
CN(C(=O)COc1ccccc1F)c1ccccc1	1051456	QOUMJJQPQZQTEW-UHFFFAOYSA-N	259.280	2.868	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)O	2567669	RCZHBTHQISEPPP-LLVKDONJSA-N	299.754	2.860	0	50	CFAA	
N=C1c2ccccc2CN1NC(=O)c1ccc(Cl)cc1	4137233	QPPLBBBHSXXPSI-UHFFFAOYSA-N	285.734	2.826	0	50	CFAA	
C[C@@H](NC1(c2cccc(F)c2)CC1)c1cncn1C	225386295	DTYUKSLRACUYJT-LLVKDONJSA-N	259.328	2.899	0	50	CFAA	
C[C@@H](NC(=O)c1ccco1)c1nc(-c2ccccc2)no1	6678036	QMQJUBCGTAHXBL-SNVBAGLBSA-N	283.287	2.821	0	50	CFAA	
C[C@H](N1C(=O)[C@@H]2CCCCCN2C1=O)C(C)(C)C	225451727	DTWGVPMVFXWRPW-QWRGUYRKSA-N	252.358	2.628	0	50	CFAA	
CC[C@@H]1CCC=C1[C@@]1(O)C[C@H]2C=C[C@H]1C2(OC)OC	101002750	OTHLHDVSQDBATL-GBOPCIDUSA-N	264.365	2.659	0	50	CFAA	
COC(OC)c1ccccc1I	28278610	OGFWPCWRHNDKAM-UHFFFAOYSA-N	278.089	2.583	0	50	CFAA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	100023858	JDOLPAMOKSAEMD-HNNXBMFYSA-N	278.311	2.908	0	50	CFAA	
COc1ccc(OC)c(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1	101170887	VZCJAHACBZJAIQ-NBLIUIFLSA-N	287.359	2.934	0	50	CFAA	
CC(C)CN(C[C@@H](O)c1ccc(F)cc1)c1cnccn1	135103276	CJHCYKVCAUKQOJ-OAHLLOKOSA-N	289.354	2.812	0	50	CFAA	
Cc1nc(CN(C)C[C@H]2CCN(c3ccccc3)C2)c[nH]1	65398707	AMTWMAAKGKAGMN-OAHLLOKOSA-N	284.407	2.676	0	50	CFAA	
O=C(O)Cc1ccc(C(=O)c2ccc(F)cc2)s1	5344425	TZXDDHTZRXJOMK-UHFFFAOYSA-N	264.277	2.745	0	50	CFAA	
C[C@@H](NC(=O)c1cccs1)C(=O)Nc1ccc(F)cc1	20400135	UHCASXFVLRDYPW-SECBINFHSA-N	292.335	2.644	0	50	CFAA	
CN(C)C[C@@H]1CCN(c2ccnc3c(F)cc(F)cc23)C1	1506413647	JNPUSRKBNHUUQV-NSHDSACASA-N	291.345	2.901	0	50	CFAA	
CC1(C)C[C@]1(CNc1nccc(N)n1)c1ccccc1	1506407870	KJTYNVIJIDLNRL-INIZCTEOSA-N	268.364	2.839	0	50	CFAA	
Cc1cn([C@@H](C)C(=O)N(C)C)nc1-c1ccccc1	60203257	KLDHDRBFBHDVCX-LBPRGKRZSA-N	257.337	2.508	0	50	CFAA	
CN(c1ncc(C(F)(F)F)cc1Cl)N1CCCC1=O	1397899	ZGXPDSUGCQWCKD-UHFFFAOYSA-N	293.676	2.727	0	50	CFAA	
Cc1ncc2c(c1C(N)=S)-c1ccccc1OC2	72447008	AAEFUMGFPJURID-UHFFFAOYSA-N	256.330	2.584	0	50	CFAA	
Cc1cncc(/C=C/C(=O)N2CCc3ccccc3C2)c1	159206466	NSQFYXPTWZKLHQ-VOTSOKGWSA-N	278.355	2.988	0	50	CFAA	
Cc1ccnc(Cn2ccnc2-c2ccc(N(C)C)nc2)c1	77534858	FZHOQVAZVQDPLR-UHFFFAOYSA-N	293.374	2.763	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCC[C@@H](c2cc(=O)[nH]cn2)C1	82039581	HEDFQICLJAGZFW-MAUPQMMJSA-N	299.374	2.646	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)C(C)(C)c2ccccc2Cl)C1	178985343	DHUFKKCKRJRIPR-LBPRGKRZSA-N	294.826	2.686	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H](C)CO[C@H]2CCOC2)c1Cl	179163853	KYNLJTBQIGXYAL-RYUDHWBXSA-N	297.782	2.572	0	50	CFAA	
COc1cc(CN2CCCCC[C@@H]2CO)ccc1F	97394131	HXLSPVOYYMCMAG-CYBMUJFWSA-N	267.344	2.571	0	50	CFAA	
CC1(C)C(=O)Nc2cc(F)c(Br)cc21	141011103	ABCYXDNKWYUALX-UHFFFAOYSA-N	258.090	2.818	0	50	CFAA	
Cc1cnccc1Cn1c(C)cc(C(F)(F)F)cc1=O	95378380	YHANURUUOLWHLI-UHFFFAOYSA-N	282.265	2.927	0	50	CFAA	
COc1cc(OC)nc(NC2(c3cccc(C)c3)CC2)n1	534583298	NNONNLOWHHLSSR-UHFFFAOYSA-N	285.347	2.903	0	50	CFAA	
COc1cccc(C)c1C(=O)NCC[C@@H]1CCCOC1	534584214	NVGSJWFZPQJKBY-ZDUSSCGKSA-N	277.364	2.550	0	50	CFAA	
CC(C)C(=O)O[C@@]1(c2ccccc2)CCN(C)[C@@H]1C	95882817	PNEKCZNQOVAYFM-CJNGLKHVSA-N	261.365	2.805	0	50	CFAA	
Brc1ccc2c(c1)CNCC1(CCC1)O2	667393671	MZUVXFVRURIJCV-UHFFFAOYSA-N	268.154	2.854	0	50	CFAA	
Fc1ccc(N2CC[C@@H](CN=c3cc[nH]cc3F)C2)cc1	584885001	QNUPKWNDLSYXSE-LBPRGKRZSA-N	289.329	2.720	0	50	CFAA	
c1cc2c(c(-c3cn(Cc4ccon4)nn3)c1)CCCC2	585134340	OKTHRSLMKMWBGV-UHFFFAOYSA-N	280.331	2.860	0	50	CFAA	
c1cnc2ccc(OC[C@H]3C[N@@]3C3CCC3)cc2c1	1875378449	DBXCAXCIGHOGOB-KDOFPFPSSA-N	254.333	2.850	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(c2nccnc2-c2ccccc2)C1	1875307796	KUFVCEBBGOQZMS-DZGCQCFKSA-N	282.391	2.707	0	50	CFAA	
Cc1ccc(NC(=O)CN2CCCC2)c(Br)c1	16361984	WGVUFRWSIZGGLK-UHFFFAOYSA-N	297.196	2.792	0	50	CFAA	
COc1cc(CCNCc2nocc2C)ccc1C	1775993722	IJFIHFNGLCSBOV-UHFFFAOYSA-N	260.337	2.632	0	50	CFAA	
COc1cc(C)nc(NCc2c(C)cc(CO)cc2C)n1	895743439	WODNZDHYBCPWDE-UHFFFAOYSA-N	287.363	2.515	0	50	CFAA	
CCc1nsc(NC2CC(Cl)(Cl)C2)n1	1472886692	AKDXEKRMEGOQLB-UHFFFAOYSA-N	252.170	2.849	0	50	CFAA	
Cc1ccc(-c2n[nH]cc2CNc2cnc3[nH]ncc3c2)o1	1474286483	HNMUHZRPHSKSTI-UHFFFAOYSA-N	294.318	2.862	0	50	CFAA	
CC(C)(C)c1nnc2ccc(N[C@@H]3CC3(C)C)nn12	274809022	MLNAWJKQVKCHFD-SECBINFHSA-N	259.357	2.632	0	50	CFAA	
Cn1cccc1CN1CCC[C@H]1c1nc2c(n1C)CCCC2	275426399	FBAUNPMLNIWUMK-KRWDZBQOSA-N	298.434	2.975	0	50	CFAA	
O=C(/C=C/c1c[nH]cn1)NCCCn1ccc2ccccc21	170610205	BBLMRPLLQWDMMQ-VOTSOKGWSA-N	294.358	2.584	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2Cl)C[C@]2(CCOC2)O1	280316381	QBVIORNWMHXDDX-WFASDCNBSA-N	281.783	2.720	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2Cl)C[C@@]2(CCOC2)O1	280316380	QBVIORNWMHXDDX-SWLSCSKDSA-N	281.783	2.720	0	50	CFAA	
CCCn1c(C(=O)N[C@@H](C)c2ncon2)cc2ccccc21	188896392	OLSRFPKVGFVCLM-NSHDSACASA-N	298.346	2.925	0	50	CFAA	
CCCCN(C)c1ccc(C(=O)N(C)[C@@H](C)CCO)cc1	585090567	NYWIJIBOQOAPGU-AWEZNQCLSA-N	292.423	2.766	0	50	CFAA	
CCCc1csc(CN2CC(O)(c3ccccc3)C2)n1	585084982	CPVDQIKTVHXUFL-UHFFFAOYSA-N	288.416	2.799	0	50	CFAA	
O=C(Nc1ccncn1)N1CCC[C@@H](Nc2ccccc2)C1	194129599	PIMKDWMAMFYCJT-CQSZACIVSA-N	297.362	2.585	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1csc2c1CCCC2	1074579235	MIZAGGCJUDANKO-CYZMBNFOSA-N	277.389	2.534	0	50	CFAA	
Cc1ccc(CNC[C@H]2CC[C@H](O)C2)cc1Cl	195451120	VPHYCYZOQVJNSP-AAEUAGOBSA-N	253.773	2.899	0	50	CFAA	
C[C@@H](CC(N)=O)N(C)Cc1ccc(C(F)(F)F)cc1F	1506395734	LWIHHTCDSVBLSQ-QMMMGPOBSA-N	292.276	2.540	0	50	CFAA	
CCc1nc(C)c(C(=O)Nc2onc(CC)c2C)o1	1506426361	HDVLYGYKFJBGNE-UHFFFAOYSA-N	263.297	2.657	0	50	CFAA	
Cc1[nH]c2ccc(F)cc2c1CC(=O)Nc1nccn1C	1529178407	KNXCADNRRDVUAQ-UHFFFAOYSA-N	286.310	2.530	0	50	CFAA	
CCN1CCC[C@@H](CN(C)c2nc(C)ncc2Cl)C1	1704314889	XLDVNIPRPVLALS-LBPRGKRZSA-N	282.819	2.607	0	50	CFAA	
Cc1ccc(-c2nccn2[C@@H](C)c2cnn(C)c2)nc1	1875243069	OGTQXEOFXGJLTM-LBPRGKRZSA-N	267.336	2.596	0	50	CFAA	
CC(C)n1cc([C@@H](C)N[C@H](C)c2nccn2C)cn1	537115863	VZFPJQDOLUYYKX-VXGBXAGGSA-N	261.373	2.609	0	50	CFAA	
CCCc1nnc(NC(=O)N[C@H]2CC=CCC2)s1	265535749	LZAZCUNRPVWUCS-VIFPVBQESA-N	266.370	2.721	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3c(Cl)cccc3Cl)C[C@H]12	1772711129	FQGFSJXAOXYZAE-ZDMBXUJBSA-N	272.175	2.806	0	50	CFAA	
O=C(N[C@@H]1CCCN(CCc2ccccc2)C1)C1CCC1	11933510	OGIQJVDQYWQNBH-QGZVFWFLSA-N	286.419	2.610	0	50	CFAA	
Cc1ccc(S(=O)(=O)/N=[S@@](\C)C(C)C)cc1	13146611	ODYZSYFJJAAVEF-OAHLLOKOSA-N	259.396	2.524	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1	15465795	KIKDMZWXCWLSDE-KBPBESRZSA-N	288.391	2.571	0	50	CFAA	
C[C@H]1CCc2c(C(=O)NC3=NCCS3)csc2C1	16580297	ATEZXOUBQPMGFS-QMMMGPOBSA-N	280.418	2.706	0	50	CFAA	
COc1cc(C=Cc2nc3cnccc3c(=O)[nH]2)ccc1F	1857532306	WMIFKPOPTDOFFG-UHFFFAOYSA-N	297.289	2.636	0	50	CFAA	
Cc1c(NC(=O)[C@H]2CCc3cc(F)ccc32)cnn1C	612284191	MPDVHZMDBLOEDR-ZDUSSCGKSA-N	273.311	2.536	0	50	CFAA	
O=C(Nc1cncc(F)c1)[C@@H]1[C@H]2Cc3ccccc3[C@@H]21	626848200	KQADCWCBTWZEJW-SOUVJXGZSA-N	268.291	2.745	0	50	CFAA	
COc1cccc(C(=O)NCCc2cccs2)c1	16489084	JIVIUHVKBQSYKW-UHFFFAOYSA-N	261.346	2.729	0	50	CFAA	
Cn1cc([C@H](Nc2ncnc(N)c2Cl)C(C)(C)C)cn1	580888292	CTNQRXYAGYXTFZ-JTQLQIEISA-N	294.790	2.645	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC[C@H]2[C@H](C1)C2(F)F	1668366871	ZGCQSDXKGFHXAL-IUCAKERBSA-N	287.697	2.854	0	50	CFAA	
CCN(Cc1ccoc1)C(=O)c1ccc(OC(F)F)nc1	931554489	PCORCTNFPORUCQ-UHFFFAOYSA-N	296.273	2.938	0	50	CFAA	
O=C(c1ccnn1C1CCC1)N1CCCC[C@@H]1c1cn[nH]c1	932797130	CGRCJFILMINGFI-CQSZACIVSA-N	299.378	2.699	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC1(CC(=O)C1)C2	1857779252	PXGDSDBBBJTNAE-QWRGUYRKSA-N	265.353	2.898	0	50	CFAA	
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(F)cc1	101444798	OKDFUBBLRJMEHI-NGERZBJRSA-N	277.295	2.511	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H](O)C2)cc1C	227513991	LCLXDXZERQWTPX-UKRRQHHQSA-N	261.365	2.584	0	50	CFAA	
O=C(N[C@@H](CO)c1ccccc1)c1ccc(F)c(Cl)c1	119522815	TZKMWJHBKNCVDJ-AWEZNQCLSA-N	293.725	2.943	0	50	CFAA	
Cc1cc2c(N[C@@H](C)c3ncc(C)s3)nccn2n1	129657874	LVSPEYYLPNWHNO-JTQLQIEISA-N	273.365	2.976	0	50	CFAA	
NCC[C@H]1CN(Cc2c(Cl)cccc2Cl)CCO1	97515083	WIUXZUXFHSXODX-JTQLQIEISA-N	289.206	2.543	0	50	CFAA	
CC(C)n1cncc1CN(C)[C@H]1CCOC(C)(C)C1	97743482	AZCZNLFGLIURJT-ZDUSSCGKSA-N	265.401	2.853	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@H]1CC[C@H](C(F)(F)F)C1	334246907	VAYAGBRUMQWMRL-IUCAKERBSA-N	275.274	2.944	0	50	CFAA	
COc1cccc(NC(=O)C[C@@H]2COc3ccccc3O2)c1	376840	NDHXCMSHGOZCPF-CQSZACIVSA-N	299.326	2.864	0	50	CFAA	
COc1c(Cl)cc(Br)c(OC)c1C(=O)O	93133	VOIBMJIPLSKRQL-UHFFFAOYSA-N	295.516	2.818	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H](CC(C)C)C(=O)O)c2c1	122959	INDBRKJHGLAKQH-ZDUSSCGKSA-N	273.336	2.849	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O	4213126	PROQIPRRNZUXQM-ZMSHIADSSA-N	288.387	2.580	0	50	CFAA	endogenous,in-man
COc1ccccc1NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C	4838670	ZHYCSKSSAXPTBR-BZNIZROVSA-N	299.326	2.862	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)C[C@@H](C)n1cncn1	7616327	XAQVHGSPZMCWCS-SECBINFHSA-N	294.742	2.530	0	50	CFAA	
CC(C)C(=O)Nc1cccc(Cl)c1N1CCOCC1	9192621	XFWOZGBMBDSECI-UHFFFAOYSA-N	282.771	2.771	0	50	CFAA	
O[C@@]1(c2ccccc2)CCN(Cc2ccccc2)C1	22216167	VTOJUZHJWUBFJD-KRWDZBQOSA-N	253.345	2.780	0	50	CFAA	
CN(C(=O)[C@H]1CC=CCC1)C1Cc2ccccc2C1	55627152	FNEQPFGINRQCMW-ZDUSSCGKSA-N	255.361	2.969	0	50	CFAA	
COCC1(C(=O)N2CCC[C@@H]2c2c(C)noc2C)CCC1	65494053	VKXVMVJQYCDQCG-CYBMUJFWSA-N	292.379	2.772	0	50	CFAA	
CSCCCN1CCO[C@@H](Cc2ccc(F)cc2)C1	20211306	CDXRVSQXZHYJFC-HNNXBMFYSA-N	283.412	2.822	0	50	CFAA	
Cc1cnc(CNC(=O)C[C@@H]2CCc3ccccc32)cn1	65372550	IAKYIHJTVGWEEX-AWEZNQCLSA-N	281.359	2.521	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCC2(N(C)C)CCCCC2)n1	67935424	JZRTXINZMQIXOW-HNNXBMFYSA-N	292.471	2.743	0	50	CFAA	
CN1CCN(C(=O)C2c3ccccc3-c3ccccc32)CC1	31623687	YTSYTJBQRKOOPY-UHFFFAOYSA-N	292.382	2.573	0	50	CFAA	
CCCC1(NC2CCN(C(=O)c3ccccn3)CC2)CC1	67855651	DGJPRHVWZDQHBA-UHFFFAOYSA-N	287.407	2.609	0	50	CFAA	
O=C(O)CCCC(=O)Nc1ccc(F)c(Cl)c1	40330	GSLCDKQKCZQREG-UHFFFAOYSA-N	259.664	2.673	0	50	CFAA	
COc1cccc(-c2nc3sccn3c2C=O)c1	2581753	XNIVWULZHPGWLV-UHFFFAOYSA-N	258.302	2.884	0	50	CFAA	
CCCC(=O)c1cc(F)c(N2CCNCC2)cc1C	4701839	GOTDUHYEYODQFS-UHFFFAOYSA-N	264.344	2.527	0	50	CFAA	
C[C@@H](c1ccncc1)N1CCC(NC(=O)C2CC=CC2)CC1	155383510	MVYGBWDWATWZAA-AWEZNQCLSA-N	299.418	2.689	0	50	CFAA	
NC(=S)c1cccc(-c2nc3ccccc3[nH]2)c1	72284143	ORFAWVSZCQRSSQ-UHFFFAOYSA-N	253.330	2.864	0	50	CFAA	
CC(=O)c1cc(CN(C)Cc2cnc3ccccn23)n(C)c1	216516158	YENJQGOQSLADLK-UHFFFAOYSA-N	296.374	2.507	0	50	CFAA	
O=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(Cl)nc1	72150076	VQLHHZZPBUTFLZ-HNNXBMFYSA-N	294.782	2.797	0	50	CFAA	
CN1CC[C@@H]2[C@H](CCCN2C(=O)C2(C3CCC3)CCC2)C1	334565765	RUFAVBVFWBKPSW-GDBMZVCRSA-N	290.451	2.900	0	50	CFAA	
C[C@@H](c1ccc(-c2cnccn2)cc1)N1CCOCC1	32587384	UOKGBAMJBXUZNV-ZDUSSCGKSA-N	269.348	2.537	0	50	CFAA	
COc1c(F)cc(-c2nccn2C[C@H](C)O)cc1Cl	71749851	ICWRHTXNGSNKFA-QMMMGPOBSA-N	284.718	2.732	0	50	CFAA	
CC(C)c1ccc(CC(=O)N[C@H]2C[C@@H]3OCC[C@H]23)cc1	222801972	MHJUIHGODBAKPK-PMPSAXMXSA-N	273.376	2.646	0	50	CFAA	
CCC(=O)c1ccc(CC[C@H]2CCS(=O)(=O)C2)cc1	82126653	SMOPCCZMRBDGIP-ZDUSSCGKSA-N	280.389	2.647	0	50	CFAA	
Cc1nc(C)c(C)c(N(C)Cc2c(C)noc2C)n1	91807556	CGZHVRQZNONELF-UHFFFAOYSA-N	260.341	2.643	0	50	CFAA	
Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1CCN3CCO2	96027995	QPFORCJJDFGHAV-MLGOLLRUSA-N	259.349	2.876	0	50	CFAA	
CC(C)C[C@H](O)c1ncnn1Cc1ccc(F)cc1	91830461	GSJMARREKLDUAK-ZDUSSCGKSA-N	263.316	2.545	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H](C)c1ncco1	863982450	LYWACJIFSKJEKI-NSHDSACASA-N	270.336	2.684	0	50	CFAA	
CCOc1cccc(-c2nc(SC)ncc2C(=O)O)c1	534676686	RUJCIPXUBJKISC-UHFFFAOYSA-N	290.344	2.962	0	50	CFAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1cncn1C	277803489	VUQKWHMRPVSGJH-CYBMUJFWSA-N	285.391	2.906	0	50	CFAA	
Cc1cc(-c2nnc(NC(=O)c3ccccn3)o2)cs1	1940196190	QLOATWXKBBMFFL-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc2ccccc2o1	670436164	LWUCDHBWDSMRNO-GDNZZTSVSA-N	258.321	2.974	0	50	CFAA	
O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CC(C2CC2)=NO1	1875296095	YVMYYQNOKFSZCU-GDBMZVCRSA-N	284.359	2.735	0	50	CFAA	
C[C@@H]1C[C@@H](Nc2ncnc(-c3ccccc3)n2)CN1C1CC1	1875270175	GYMGHJLXGHVYER-TZMCWYRMSA-N	295.390	2.576	0	50	CFAA	
C[C@@H](NCc1cc(N(C)C)nc2ccccc12)c1cnc[nH]1	1875285484	OQSUETCIHHDOAQ-GFCCVEGCSA-N	295.390	2.875	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2[nH]c(CC)nc2C)C1	952966706	DRXIJCXIRJGILX-ZDUSSCGKSA-N	265.401	2.672	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)CCc1scnc1C	952976256	QTIHHFPLRHVPLP-LLVKDONJSA-N	250.367	2.561	0	50	CFAA	
CC(C)c1nnsc1CN(C)C[C@H]1CCCCO1	244840388	UMKVNBHAYJSORO-LLVKDONJSA-N	269.414	2.662	0	50	CFAA	
CC(C)(C)CCCNc1n[nH]c([C@H]2CCOC2)n1	1776005147	APJLQUKKRXJZQG-JTQLQIEISA-N	252.362	2.547	0	50	CFAA	
Cc1cccc2nc(CNC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	1565525401	GPEWGTRHAWYOFR-XQQFMLRXSA-N	281.359	2.700	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1	97759040	ULVDOSKQPRWHKA-WCQYABFASA-N	277.320	2.508	0	50	CFAA	in-vitro
CC(C)[C@H]1C[C@@H](CNCc2ccc(C(=O)O)cc2)CCO1	170090915	QRKPZWWMEJHJNF-GOEBONIOSA-N	291.391	2.926	0	50	CFAA	
Cc1csc2c(NC3(CO)CCCC3)ncnc12	170087546	HJIGASJIRFHJIH-UHFFFAOYSA-N	263.366	2.717	0	50	CFAA	
Cc1cccc(CN2CCN(CC[C@H]3CCCO3)CC2)c1	170605154	QLIKJPUMLJICBM-GOSISDBHSA-N	288.435	2.682	0	50	CFAA	
Cc1occc1CN(C)C(=O)[C@@H]1CCCO[C@H]1C(C)C	408474205	JRVOTXSQAWRRAI-CABCVRRESA-N	279.380	2.998	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NC[C@H](C)CN(C)C	585086467	IOMDWNFMNXTMQM-NSHDSACASA-N	263.385	2.623	0	50	CFAA	
C[C@]1(c2ccccc2)CN(C(=O)CC2CSC2)CCO1	585132484	XYMDCSZTTVNUCH-MRXNPFEDSA-N	291.416	2.514	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=O)N2CC[C@@H]2c2cccc(F)c2)C1	656335675	HSGHATQNPKBXBC-QLFBSQMISA-N	292.354	2.850	0	50	CFAA	
O[C@H](COc1cccc2ccccc12)CN1CC[C@H]2C[C@H]2C1	661977935	MWRKALZUWUKNJS-ULQDDVLXSA-N	297.398	2.921	0	50	CFAA	
C[C@H]1CC[C@H](NC(=O)NCc2noc3c2CCCC3)C1	575603230	VDTROMFOQBPWCG-QWRGUYRKSA-N	277.368	2.541	0	50	CFAA	
c1cnc(-c2nc(-c3cccc4ncccc34)no2)nc1	789864753	QOPIYFUXPUCGHA-UHFFFAOYSA-N	275.271	2.742	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1ccc2c(c1)CCCO2	1529168367	AWYKCKXSRPMMHD-UHFFFAOYSA-N	285.347	2.789	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)CCS1	134337855	HFAZAAYKLJZQTA-SNVBAGLBSA-N	260.362	2.745	0	50	CFAA	
Cc1cccc(CN2CCC(Cc3ccc(O)nc3)CC2)n1	1772810892	OYMHZJGCVJYTAB-UHFFFAOYSA-N	297.402	2.945	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2ccc(C)cc2C)c1C	11690237	FRSDVUWVLRVOAW-UHFFFAOYSA-N	286.379	2.722	0	50	CFAA	
Cc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O	12954638	OGMPKTUPLFYBGH-NSHDSACASA-N	265.309	2.645	0	50	CFAA	
CC(C)Oc1cccc(C(=O)Nc2cccc(C(N)=O)c2)c1	14558187	FQUBEWKSGWJKSS-UHFFFAOYSA-N	298.342	2.825	0	50	CFAA	
Cc1cc(CN2CCCOCC2)c2ccc(F)cc2n1	19145991	FVOUCEGPXPWTQJ-UHFFFAOYSA-N	274.339	2.905	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1cccc(O)c1)NCC2	19703127	HUSVDZILYMCMGA-KRWDZBQOSA-N	285.343	2.645	0	50	CFAA	biogenic
COc1ccc(C(C)C)cc1S(=O)(=O)n1ccc(C)n1	19943636	CEASEMJSYQTAOF-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1ccc(SC(F)(F)F)cc1	4566211	MCCQYWQNFOXHSY-WAYWQWQTSA-N	291.250	2.878	0	50	CFAA	
CC1(C)CC[C@H](N2CCOc3ccc(CO)cc3C2)C1	1857676724	LKPGBZMSIKCPAA-HNNXBMFYSA-N	275.392	2.952	0	50	CFAA	
CN1Cc2cc(-c3cnc4ccc(F)cn34)ccc2C1=O	1875244540	NFJGMRDMCWCIMM-UHFFFAOYSA-N	281.290	2.726	0	50	CFAA	
OCc1cc(C(F)(F)F)ccc1Br	2541333	RXASTJJSPATSHH-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	in-vitro
CCc1noc([C@@H](C)Nc2ccc3c(c2)CCC(=O)N3)n1	114747247	YIUOBYVPMJCJMF-SECBINFHSA-N	286.335	2.690	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1cccc(N(C)C(=O)[C@@H]2C[C@H]2C)c1	249704706	LYIFSOPNTGEARN-HKCMKHECSA-N	286.375	2.900	0	50	CFAA	
CC1=C(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)CCCO1	583614710	LGPFKJYQHQLQGJ-ARFHVFGLSA-N	293.407	2.613	0	50	CFAA	
COC(=O)CCCN1CCCC[C@@H]1c1nccs1	116389529	SLDYWVHOPKYJBD-LLVKDONJSA-N	268.382	2.623	0	50	CFAA	
C[C@H](Cc1ccsc1)N[C@H]1c2ccccc2C[C@H]1O	158743775	MVBMFASRWLHWOD-LYRGGWFBSA-N	273.401	2.927	0	50	CFAA	
CC(C)(C(=O)N1CC[C@@H](N)C(C)(C)C1)c1ccccc1	261822978	UCYDREJYABIKKT-CQSZACIVSA-N	274.408	2.550	0	50	CFAA	
CC(C)=CCC[C@H](C)NCCN1CCCCC1=O	670449514	JRMDHWVULWRKPL-AWEZNQCLSA-N	252.402	2.723	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCC(C)CC1	4163433	RCTIZLKLDSTOJE-UHFFFAOYSA-N	284.359	2.918	0	50	CFAA	
O=C(NCCC1CSC1)c1ccccc1-c1ncc[nH]1	2325773556	WXACIFTWDNOWDU-UHFFFAOYSA-N	287.388	2.560	0	50	CFAA	
c1cn2cncc2c(Nc2ccc(N3CCCCC3)nc2)n1	891675375	UJQPVHCEWNMGQZ-UHFFFAOYSA-N	294.362	2.858	0	50	CFAA	
O=C1CC[C@@H](c2ccc(-c3cnc4c(c3)CC[C@@H]4O)cc2)N1	906210609	ZQLUYJQOFNVRCI-HOTGVXAUSA-N	294.354	2.679	0	50	CFAA	
Cc1nc2ccccc2cc1NC(=O)c1ccn[nH]1	211641976	TUSRJYBWNQVVKA-UHFFFAOYSA-N	252.277	2.519	0	50	CFAA	
O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1	119439	CGCQHMFVCNWSOV-UHFFFAOYSA-N	267.328	2.754	0	50	CFAA	
CCOc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	384653	JSUGWFAXMUENSI-UHFFFAOYSA-N	289.784	2.523	0	50	CFAA	
O=C(NCc1ccc(F)cc1)c1ccc2nccnc2c1	410737	LLJWGHZUZKSHDZ-UHFFFAOYSA-N	281.290	2.699	0	50	CFAA	
CC(=O)Nc1cc(NC(=O)c2ccco2)ccc1C	411187	HBGNZEPMPFIWOG-UHFFFAOYSA-N	258.277	2.799	0	50	CFAA	
Cc1ccc(CC(=O)NCc2ccc3c(c2)OCO3)cc1	465698	WPDXWTNIEJGDQF-UHFFFAOYSA-N	283.327	2.583	0	50	CFAA	biogenic
C[C@@H](NC(=O)Nc1ccc(F)cc1F)[C@@H]1CCCO1	610810	NJSPXYXFHJVPAI-PELKAZGASA-N	270.279	2.654	0	50	CFAA	
COc1cccc(C(=O)N2CCC[C@@H](C)C2)c1OC	1055732	IMDREKQNYJJVSW-LLVKDONJSA-N	263.337	2.576	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccco1	1063220	IHQZDKJMWKILAC-UHFFFAOYSA-N	292.722	2.610	0	50	CFAA	
O=C(CNc1ccccc1)c1ccc2c(c1)OCCO2	1456002	UBKHSAGJCSEXQQ-UHFFFAOYSA-N	269.300	2.753	0	50	CFAA	
O=Cc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1	2028638	GYWWZDUURHHYAU-UHFFFAOYSA-N	296.731	2.920	0	50	CFAA	
CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)C2=O	2223601	XQMWWHIDJLXIEQ-SECBINFHSA-N	273.332	2.900	0	50	CFAA	
COc1cc(C(=O)O)ccc1NC(=O)OC(C)(C)C	2582967	KVXONAJLCIBQKV-UHFFFAOYSA-N	267.281	2.740	0	50	CFAA	
O=C(O)CSc1nc2cc(Br)ccc2[nH]1	4353550	YZUCCCLXSHUOBJ-UHFFFAOYSA-N	287.138	2.502	0	50	CFAA	
O=S(=O)(NCC1CCCCC1)c1ccccc1	6699556	CXTDFICUPPHAGN-UHFFFAOYSA-N	253.367	2.545	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc2c(c1)CCC2	6700304	IWJYIRIHJRTGRH-HUUCEWRRSA-N	285.343	2.781	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cc(F)ccc1F	6729854	IDQZCPAQRNUFCK-ZJUUUORDSA-N	283.274	2.794	0	50	CFAA	
Cc1ccc(NC(=O)NCCN2CCCCC2)cc1C	6730816	LGMTZDRXBOSIOC-UHFFFAOYSA-N	275.396	2.911	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@H]3O2)C1(C)C	225398263	UECYREQRHRZTLA-VUVWGQCBSA-N	289.419	2.861	0	50	CFAA	
FC(F)Oc1ccc(N2CCC([C@@H]3CCNC3)CC2)nc1	420266312	VRWVGRXHNHXQBH-GFCCVEGCSA-N	297.349	2.509	0	50	CFAA	
O=C(NCCc1ccccn1)c1c[nH]nc1C1CCCCC1	57823765	BGTZGGDZNCYWOG-UHFFFAOYSA-N	298.390	2.825	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@H]2CCN(CC)C[C@@H]2C)C12CCC2	247950020	DXSRRUVTCJPAEB-YHUYYLMFSA-N	280.456	2.654	0	50	CFAA	
C[C@H]1CCCCN1C(=O)[C@@H]1CC(c2ccc(F)cc2)=NO1	4102088	XBWJWILMSKPUBI-NHYWBVRUSA-N	290.338	2.720	0	50	CFAA	
FC(F)(F)c1nc(-c2cc[nH]n2)nc2c1CCCC2	67676342	XRSVTGAVGYCOKJ-UHFFFAOYSA-N	268.242	2.764	0	50	CFAA	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]2CCCC[C@H]21	230015245	GKDPNXRADCEIRC-QWHCGFSZSA-N	298.408	2.635	0	50	CFAA	
CC(C)c1ccccc1NC(=O)[C@H](C)N1CCCOCC1	363153238	MNRRIQHSBWJOJD-AWEZNQCLSA-N	290.407	2.859	0	50	CFAA	
Cc1ccnc(-c2csc(CCN3CCCC3=O)n2)c1	328593663	VFHIRRKUBXQLMZ-UHFFFAOYSA-N	287.388	2.678	0	50	CFAA	
c1ccc([C@H]2OCC[C@@H]2CNCc2ccccn2)cc1	328640596	XNSPSQKPOAVWOZ-NVXWUHKLSA-N	268.360	2.949	0	50	CFAA	
CC(=O)Oc1cn(C(C)=O)c2ccc(Br)cc12	56438	XJRIDJAGAYGJCK-UHFFFAOYSA-N	296.120	2.989	0	50	CFAA	biogenic
CC(C)NC(=O)Cn1ccc2ccc(Cl)cc21	32093484	NRMRUIGWBDSEDF-UHFFFAOYSA-N	250.729	2.819	0	50	CFAA	
COC(=O)c1ccc2c(Br)c[nH]c2c1	42684392	YSCNGZSJIYDSOC-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
C[C@H]1CCCCN1C(=O)[C@H]1CC(c2ccc(F)cc2)=NO1	4102091	XBWJWILMSKPUBI-XHDPSFHLSA-N	290.338	2.720	0	50	CFAA	
O=c1[nH]c(/C=C/c2cccnc2Cl)nc2cnccc12	151459588	MWGKDGIRABCHAN-ONEGZZNKSA-N	284.706	2.537	0	50	CFAA	
Cc1cccc(CNC(=O)COc2cccc(C)c2)c1	31058104	NUWCGFJWXHULGZ-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
O=C(NCc1ccc(-c2cccnc2)cc1)c1ccon1	363431550	ULXYKKPXJPYCNU-UHFFFAOYSA-N	279.299	2.667	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(NCc3cnn(C)c3C)n2n1	72417995	AOCIVHWNUCKRED-UHFFFAOYSA-N	298.394	2.815	0	50	CFAA	
Cc1csc(CNC(=O)[C@H](C)c2c(C)n[nH]c2C)c1	452756311	KLJDRZIQEYTAAH-SECBINFHSA-N	277.393	2.816	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccccc1OC1CCCC1	262565712	BITQHKJMXASXQC-VXGBXAGGSA-N	289.331	2.667	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](C)C[C@H](C)O)C1(C)C	239760957	CITMEHCPJYLYPW-IGQOVBAYSA-N	267.413	2.748	0	50	CFAA	
CN(Cc1ccccc1Cl)C(=O)NC[C@H]1CCCOC1	48858574	GLTIRAQDLVIXRD-GFCCVEGCSA-N	296.798	2.908	0	50	CFAA	
CC(C)S(=O)(=O)c1ccc(N2CCC[C@H](C)C2)cc1N	86016353	VAKJKKDCRNJZHX-LBPRGKRZSA-N	296.436	2.687	0	50	CFAA	
O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cn2ccnc2)cc1	225245029	PTLPFMPRVMROQR-XIRDDKMYSA-N	295.386	2.850	0	50	CFAA	
COc1ccc(-c2cncc(C(C)(C)O)c2)c(OC)c1	426571634	PUTQKPDNEAJLKG-UHFFFAOYSA-N	273.332	2.993	0	50	CFAA	
Cc1ncc(C(=O)Nc2cccc(OCC(F)F)n2)s1	179544525	FAGARWNTULMVRW-UHFFFAOYSA-N	299.302	2.743	0	50	CFAA	
CCOC(=O)c1cc2ccc(C(=O)O)cc2s1	95707425	UZGXHYTXEBBFMF-UHFFFAOYSA-N	250.275	2.776	0	50	CFAA	
COC(=O)c1ccc2[nH]c(Br)cc2c1	148232744	JZTIAZXZGSYLJT-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	
C[C@@H](c1cccc(-c2ccc(N(C)C)nn2)c1)N(C)C	96139246	KKFVVKPFBKCQAY-LBPRGKRZSA-N	270.380	2.832	0	50	CFAA	
c1ccc(C[C@@]23O[C@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)cc1	239433579	YBHLPFYTGOCVOD-UYXRRPAWSA-N	250.341	2.754	0	50	CFAA	
N#Cc1ccccc1CN1Cc2ccccc2[C@@H](O)C1	91745356	HVICWZVVLHNESS-KRWDZBQOSA-N	264.328	2.607	0	50	CFAA	
C[C@@H](C(=O)NC1(c2ccccc2Cl)CC1)N1CCCC1	534655198	NEOBMIAJSXYGKZ-LBPRGKRZSA-N	292.810	2.930	0	50	CFAA	
CC[C@@H](C)Oc1ccc(CNC(=O)NCCF)cc1	534580422	ZBSSMXQXTHTUGK-LLVKDONJSA-N	268.332	2.633	0	50	CFAA	
Cc1cccc(OC2CN(CCn3nc(C)cc3C)C2)c1	299760985	SPZSQLAIQZXTBU-UHFFFAOYSA-N	285.391	2.572	0	50	CFAA	
CN(Cc1c(Cl)cncc1Cl)CC1(CO)CCC1	670445506	YCPKIZHFFAXUSW-UHFFFAOYSA-N	289.206	2.983	0	50	CFAA	
CN1CCN(c2cc(Cl)ccc2Br)CC1	65337350	LJISIBKGVWYZLX-UHFFFAOYSA-N	289.604	2.854	0	50	CFAA	in-vitro
O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@@H]2C[C@@H]21	1875296879	SPRGRGLVSBIBLZ-XCBNKYQSSA-N	269.707	2.890	0	50	CFAA	
O=C(c1cn[nH]c1)N1CCSc2c([nH]c3ccccc23)C1	1875345501	ZVPLQNBMEYDMPT-UHFFFAOYSA-N	298.371	2.639	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](CC2CCC2)C[C@H]1C(=O)O	1772795157	FSWZRPJWULLYSL-RYUDHWBXSA-N	283.368	2.887	0	50	CFAA	
O=C(NC[C@H](O)c1cncs1)[C@@H]1C[C@@H]1C1CCCCC1	1775984882	FVWHRQQPLPJJHO-UPJWGTAASA-N	294.420	2.509	0	50	CFAA	
Cc1cccc(-c2nsc(N3CC[C@@H](O)[C@H](C)C3)n2)c1	631218522	MSSKJDZDZNUQOG-DGCLKSJQSA-N	289.404	2.721	0	50	CFAA	
COc1cnc(Cl)nc1Nc1ccc2cn[nH]c2c1	95802926	RFZVOZZHTZRZPA-UHFFFAOYSA-N	275.699	2.759	0	50	CFAA	in-vitro
c1ccc2c(c1)CC[C@@H](NC[C@H]1CCc3nccn3C1)C2	275447696	GEXQKRUZVQLNHN-RHSMWYFYSA-N	281.403	2.593	0	50	CFAA	
CCCC[C@H](C)C(=O)Nc1ccc(O[C@H]2CC(=O)N2)cc1	408520743	VGWCKKMMFWAJHS-NHYWBVRUSA-N	290.363	2.676	0	50	CFAA	
C[C@@H]1C[C@H]1c1nc2sc3c(c2c(=O)[nH]1)CCSC3	170000198	RLLXVFDLSSCKKE-HTRCEHHLSA-N	278.402	2.897	0	50	CFAA	
Cc1ccc([C@H]2C[C@H](C)N(C(=O)c3ccnnc3)C2)cc1	278912792	JRVPVUWNEHYCEM-BBRMVZONSA-N	281.359	2.803	0	50	CFAA	
COc1ccc2c(c1NC(=O)NCc1ccncc1)CCC2	170612068	AUHLUXVWZDKXML-UHFFFAOYSA-N	297.358	2.901	0	50	CFAA	
COCc1cc(N2CC(C)(C)[C@@H]2c2cccnc2)ncn1	644131921	PAPKMIHIQFKTTL-HNNXBMFYSA-N	284.363	2.606	0	50	CFAA	
Cc1c(C(=O)N2CCC[C@@H](N)C2)oc2ccc(Cl)cc12	191363437	OYPLOYSHYXKIHH-LLVKDONJSA-N	292.766	2.958	0	50	CFAA	
Cc1ccc(N2CCC(N[C@@H]3C[C@H]4OCC[C@@H]34)CC2)cc1	1074577746	FPEFDALZQINYIM-RCCFBDPRSA-N	286.419	2.731	0	50	CFAA	
C[C@H]1CCCCCN1C(=O)c1ccc(OCC(=O)O)cc1	659758460	SBDJMUHMQBBPJO-LBPRGKRZSA-N	291.347	2.555	0	50	CFAA	
CN(C(=O)Cc1cccc(Cl)c1)[C@@H]1CCCC[C@@H]1O	71384721	BHHJZKSRZGUTSJ-KGLIPLIRSA-N	281.783	2.644	0	50	CFAA	
CC(C)C1CCC(NC(=O)c2ccc(C(=O)O)cn2)CC1	584506905	WJMSEJYTLFEOCY-UHFFFAOYSA-N	290.363	2.724	0	50	CFAA	
O=S(=O)(O)CCCNc1cccc2ccccc12	2522860	GINRYPKSCPECEH-UHFFFAOYSA-N	265.334	2.530	0	50	CFAA	in-vitro
COc1ccc2[nH]cc(CCn3c(C)cc(=O)cc3O)c2c1	1547212359	TYLLQGHLUIDRJV-UHFFFAOYSA-N	298.342	2.595	0	50	CFAA	
CC(C)c1cccc(N(C)C(=O)C2(C(=O)O)CC2)c1	154826825	ZUZNRRGNVAECBV-UHFFFAOYSA-N	261.321	2.638	0	50	CFAA	
c1ccc2c(c1)SCc1nnc(C3CCOCC3)n1-2	1775981143	PRILSJPGSADWJK-UHFFFAOYSA-N	273.361	2.767	0	50	CFAA	
Cc1c(O)c(-c2cc[nH]n2)cc2c3c(c(=O)oc12)CCC3	13729293	IJWHNGKBLMSSCQ-UHFFFAOYSA-N	282.299	2.686	0	50	CFAA	
Fc1ccc(N[C@@H]2CCCN(Cc3cnc[nH]3)C2)cc1	15075049	KFFPFPIDNYFXQS-CQSZACIVSA-N	274.343	2.625	0	50	CFAA	
O[C@@H]1/C(=C/c2ccccc2Br)N2CCC1CC2	15016999	DKLUWTUOBHTLLP-XXYUJHKVSA-N	294.192	2.877	0	50	CFAA	
COc1ccc([C@@H]2CC(=O)c3c(C)n[nH]c3C2)cc1OC	18240816	SDUVFUGUOYQUMK-NSHDSACASA-N	286.331	2.648	0	50	CFAA	
Cc1ccc2ncnc(N[C@H]3CCCCCC[C@@H]3O)c2n1	1857691396	JMAYOAJVELQTRR-JSGCOSHPSA-N	286.379	2.829	0	50	CFAA	
COC(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1	1420812	UZEBBOFZASZVBP-CQSZACIVSA-N	291.347	2.598	0	50	CFAA	in-vitro
Cc1cccc(CNC(=O)N[C@H]2C[C@H](C)O[C@H](C)C2)c1	252485905	CBDMXQVOFNRXBO-AGGWBTHJSA-N	276.380	2.750	0	50	CFAA	
COc1ccc(CN[C@@H]2CCCC[C@@H]2OC)cc1OC	293336	FKLFVYLEEONXDY-KGLIPLIRSA-N	279.380	2.751	0	50	CFAA	
COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1	406618	SPICRFWJLUCKJT-UHFFFAOYSA-N	267.288	2.824	0	50	CFAA	
C[C@@H]1CCc2c(C(=O)NC[C@@H]3CCCO3)csc2C1	3957838	LQZGMRGFJWOXAT-MNOVXSKESA-N	279.405	2.782	0	50	CFAA	
CN1CCC[C@H]1CCN[C@H]1CCc2ccccc2C1	299872893	ZDYVYGLUBXDKJC-IRXDYDNUSA-N	258.409	2.618	0	50	CFAA	
C[C@@H](CN(C)CC1(CO)CCOCC1)c1ccccc1	97499623	TZPPCZOQVOJXMP-HNNXBMFYSA-N	277.408	2.511	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CCCC[C@H]2CC(=O)O)s1	630158486	RRSGFYHTKCHKHA-NSHDSACASA-N	281.377	2.834	0	50	CFAA	
Cc1ccc([C@]23OC(=O)C(C)(C)[C@@H]2OC(=O)C3(C)C)cc1	141752	SISDSVFQKDDVBW-SJCJKPOMSA-N	288.343	2.725	0	50	CFAA	
Cc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1	13757153	ZRTNXVKCKMCNAU-UHFFFAOYSA-N	284.344	2.807	0	50	CFAA	
O[C@H]1CCCC=C1c1ccc(Cn2ccnc2)cc1	2325802228	RBSTVJYXGCQMFS-INIZCTEOSA-N	254.333	2.860	0	50	CFAA	
COc1ccc(CNC(=O)c2cccc(N(C)C)c2)cc1	60776	NNAVYBDNKPZJMW-UHFFFAOYSA-N	284.359	2.691	0	50	CFAA	
COc1cccc(OC)c1C(=O)Nc1ccccc1O	449622	JVENEXRGTHXDPI-UHFFFAOYSA-N	273.288	2.662	0	50	CFAA	
CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)O)ccc12	454959	GKIDOGLXPUDROJ-SECBINFHSA-N	276.288	2.516	0	50	CFAA	biogenic
Nc1nc(-c2ccccc2)c(-c2ccccc2)n1N	494066	WXQOHYIZALVTPS-UHFFFAOYSA-N	250.305	2.513	0	50	CFAA	
O=C1CCCc2nc(N3CCc4ccccc43)ncc21	534690	BNZBFVGKGGBLAA-UHFFFAOYSA-N	265.316	2.690	0	50	CFAA	
COC(=O)[C@H](C)Cn1nc(C(F)(F)F)cc1C1CC1	2732093	VCMJNJURVKHOIZ-SSDOTTSWSA-N	276.258	2.588	0	50	CFAA	
Cc1c(-c2ocnc2Cc2ccccc2)cnn1C	2356145742	UIAPFADJMAXPRA-UHFFFAOYSA-N	253.305	2.974	0	50	CFAA	
CC(=O)OC1(C2(OC(C)=O)CCCC2)CCCC1	3152157	OBPYKRAHLZSJJA-UHFFFAOYSA-N	254.326	2.738	0	50	CFAA	
Cc1noc(C)c1C(=O)NCc1ccccc1Cl	3533523	MIVSDRXGTUIIGY-UHFFFAOYSA-N	264.712	2.875	0	50	CFAA	
O=C([C@@H]1CCc2ccccc21)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356163675	NCVNCGAQKHMYRX-WBTNSWJXSA-N	285.387	2.621	0	50	CFAA	
CCN(CC)[S@](=O)C12CC3CC(CC(C3)C1)C2	4336780	GJONQXIAWRHKKV-UJKUZSIRSA-N	255.427	2.961	0	50	CFAA	
COC(CN1C[C@H](c2cc(C)ccc2C)OC[C@@H]1C)OC	225385823	JOKFSXPBHNEGLX-GOEBONIOSA-N	293.407	2.684	0	50	CFAA	
Cc1cc(OCC(=O)O)ccc1NC(=O)c1cccs1	8908879	BDGIAXGTPLWBSI-UHFFFAOYSA-N	291.328	2.772	0	50	CFAA	
CNC(=O)c1ccc([C@H]2CCCN2CC(C)C)s1	23311898	DARCETHXGXTKJN-LLVKDONJSA-N	266.410	2.901	0	50	CFAA	
O=c1[nH]c(Nc2nc3ccccc3[nH]2)nc2ccccc12	9137945	VWHKMHOMQGOCJU-UHFFFAOYSA-N	277.287	2.543	0	50	CFAA	
CCOc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	9816654	LLVAXVMFGWOZBK-UONOGXRCSA-N	291.347	2.915	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1csc(C)n1	248035821	NFJSSGZFRBMIKB-ZIAGYGMSSA-N	293.436	2.540	0	50	CFAA	
Cc1cnc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)s1	10556305	HTVPHOKDKTVHTM-SECBINFHSA-N	280.324	2.997	0	50	CFAA	
Fc1c(F)c(F)c(/C=C/CN2CCOCC2)c(F)c1F	20638372	OWOOWAPZMCPAHO-OWOJBTEDSA-N	293.235	2.728	0	50	CFAA	
Cc1c([C@@H]2CC(=O)Nc3n[nH]cc32)[nH]c2ccc(F)cc12	67947184	CSUVZJFEECDECJ-SNVBAGLBSA-N	284.294	2.813	0	50	CFAA	
Cc1ccccc1-n1cnnc1Cn1nc(C)c(C)c1C	67489982	DXXAPHJTZITCJH-UHFFFAOYSA-N	281.363	2.746	0	50	CFAA	
Cc1c(CCn2cnnc2)c2cccc3c2n1CCC3	65381337	QYZBCMYHGIJCTQ-UHFFFAOYSA-N	266.348	2.730	0	50	CFAA	
COC1([C@H](C)NCc2scnc2C)CCCC1	421829516	IFEBTZDMTUKHOR-NSHDSACASA-N	254.399	2.889	0	50	CFAA	
CNC(=O)[C@H](C)n1ccnc1-c1ccc(SC)cc1	67489498	VTSMDMVRTWWUGL-JTQLQIEISA-N	275.377	2.579	0	50	CFAA	
CCCc1nc(C(=O)Nc2cnc3n2CCCC3)cs1	67649588	QSIODJHQIOFJOL-UHFFFAOYSA-N	290.392	2.881	0	50	CFAA	
O=C(Nc1ccsc1)c1cc2ccccc2c(=O)[nH]1	118677547	ONFIXCWZMPAXIP-UHFFFAOYSA-N	270.313	2.842	0	50	CFAA	
Cc1c(-c2nc3c([nH]2)CCCNC3=O)oc2ccccc12	65534434	NGLNUELCTKZMQM-UHFFFAOYSA-N	281.315	2.807	0	50	CFAA	
CCCc1nc(C)c(CN2CC[C@@H](CN(C)CC)C2)o1	428243452	IHFWYDXIVOIANQ-AWEZNQCLSA-N	279.428	2.709	0	50	CFAA	
Cc1ccc([C@@H]2C[C@H](C)N(C(=O)N=c3cccn[nH]3)C2)cc1	328587617	DHQRYSDCDDZRJD-DZGCQCFKSA-N	296.374	2.617	0	50	CFAA	
CCOC(=O)COc1ncc(C(F)(F)F)cc1Cl	66323340	JQKLNJHDHJXZOA-UHFFFAOYSA-N	283.633	2.696	0	50	CFAA	
CC(C)n1ccc(C(=O)N2CC[C@@H](CC3CC3)C2)n1	359710064	YBCPKAHWLHCSRB-ZDUSSCGKSA-N	261.369	2.726	0	50	CFAA	
CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1CC	78467463	SSUNIEBHQGPUCV-GJZGRUSLSA-N	261.365	2.708	0	50	CFAA	
CC[C@H](O)CN1Cc2ccc(Br)cc2C1	253429217	CEGQSXFFFQTYQO-LBPRGKRZSA-N	270.170	2.536	0	50	CFAA	
Cc1cnc([C@@H](C)N2CC[C@H](OCCC(C)C)C2)cn1	253432543	LCSKXBGOKYRJNK-CABCVRRESA-N	277.412	2.983	0	50	CFAA	
Cn1ncnc1CSc1ncc(-c2ccc(F)cc2)[nH]1	361448300	CQBOCOJJFUINJO-UHFFFAOYSA-N	289.339	2.637	0	50	CFAA	
OC[C@@H]1CCCCN1Cc1ncc(-c2ccccc2F)o1	159113220	IADVHHXKSBNJJG-LBPRGKRZSA-N	290.338	2.828	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](CCN2CCC[C@@H]2C(=O)O)C1	262179757	WLTMLKTWOUDLGH-ZOBORPQBSA-N	253.386	2.998	0	50	CFAA	
Clc1c2c(nc3c(Br)cnn13)CCC2	71475595	HUYFMRMVVZZPIR-UHFFFAOYSA-N	272.533	2.634	0	50	CFAA	
CC(C)CCc1nc(CN2[C@@H](C)CNC[C@H]2C)cs1	493811128	BOAGBXWPSLESSG-BETUJISGSA-N	281.469	2.914	0	50	CFAA	
c1ccc2[nH]c(CN3CCC[C@@H](OCC4CC4)C3)nc2c1	494701927	HYNWLKVSQZFOID-CQSZACIVSA-N	285.391	2.954	0	50	CFAA	
CC(C)(C)c1nsc(NCC[S@](=O)C(C)(C)C)n1	159529225	FJKBMGUYQXWBOQ-GOSISDBHSA-N	289.470	2.795	0	50	CFAA	
O[C@@H](CNc1nccc(C2CCCC2)n1)c1cccnc1	71730401	KXEMSZLFOMSEGU-HNNXBMFYSA-N	284.363	2.675	0	50	CFAA	
COCC(=O)N1CCC(Sc2ccccc2C)CC1	77555811	FIMXRDRTJFIQFX-UHFFFAOYSA-N	279.405	2.725	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1C=Cc2ccccc2[C@H]1O	44831027	KYJBOYBBQNSQCN-CHWSQXEVSA-N	261.321	2.640	0	50	CFAA	
O=C(NC[C@H]1CCN(Cc2ccccc2)C1)C1CC=CC1	193797996	KNKKONAIGWZHEL-MRXNPFEDSA-N	284.403	2.591	0	50	CFAA	
O=C(O)[C@H](c1ccccc1)n1sc2ccccc2c1=O	41105515	RLULBIWQZOAADG-ZDUSSCGKSA-N	285.324	2.737	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)NC[C@@H]1CCCOC1	48694567	LLZBKGIRIOSFAE-JTQLQIEISA-N	298.770	2.897	0	50	CFAA	
CCc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1	136301088	BNNPHDKYMMEELU-DDHJSBNISA-N	287.359	2.934	0	50	CFAA	
O=C(CCc1ncc[nH]1)N[C@@H]1CCCCC12CCCC2	291325420	VCJABAKCWSQCDB-CYBMUJFWSA-N	275.396	2.962	0	50	CFAA	
CNC(=O)c1ccnc(-c2cccc(SC)c2)c1	97694940	OCGYXCBFEYYPFZ-UHFFFAOYSA-N	258.346	2.830	0	50	CFAA	
Cc1ccc2nc(C)c(-c3nc([C@@H]4CCOC4)no3)n2c1	96148127	DUMBWXNQHWRJTG-LLVKDONJSA-N	284.319	2.505	0	50	CFAA	
Cc1nc(NCc2c(C)nn(-c3ccccc3)c2C)n(C)n1	162442371	HNFXXGYNXDHWJN-UHFFFAOYSA-N	296.378	2.538	0	50	CFAA	
CC(C)c1nccn1[C@H](C)C(=O)N1CCc2ncccc2C1	95521630	BSMFCMRYCLOUOF-CYBMUJFWSA-N	298.390	2.547	0	50	CFAA	
CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1C	294243114	NSAQCRVAGYMYKV-ZDUSSCGKSA-N	292.379	2.697	0	50	CFAA	
Cc1cc(Br)ccc1N1CCOCC1	96025017	UIDBYSJUXPJUDL-UHFFFAOYSA-N	256.143	2.594	0	50	CFAA	
COC(=O)[C@@H]1C[C@H](Oc2ccccc2C)CN1CC(C)C	601014525	NSZSXFKFJALZMC-GJZGRUSLSA-N	291.391	2.646	0	50	CFAA	
Cc1cnc(CN(C)Cc2c(C)noc2C)c(C)c1O	253537370	RVKOUNHBGIGASS-UHFFFAOYSA-N	275.352	2.641	0	50	CFAA	
COC[C@H](C)NC(=O)c1ccc(-c2cnc(C)c(C)n2)cc1	534589140	ZWTXRCSYKLBFBF-NSHDSACASA-N	299.374	2.525	0	50	CFAA	
CC1(C(=O)NCC2(c3cccc(F)c3)CCCC2)COC1	534581161	BYGGODHGTQQHID-UHFFFAOYSA-N	291.366	2.790	0	50	CFAA	
Cc1nc(N)sc1-c1ccn(Cc2ccccc2)n1	299790026	ANVAROGBRYTVQR-UHFFFAOYSA-N	270.361	2.946	0	50	CFAA	
CN1CCC(c2nnc3sc(-c4ccccc4)nn23)CC1	823765922	CNDMSZTZLMPPGI-UHFFFAOYSA-N	299.403	2.662	0	50	CFAA	
O=C(CCc1ccon1)Nc1ccc2c(c1)CCCN2	585136915	YMHKZRAFJJFVMJ-UHFFFAOYSA-N	271.320	2.604	0	50	CFAA	
CCc1ccc2ncn(Cc3cnn(C(C)C)c3)c(=O)c2c1	584901523	XBELDMKZAYHEOC-UHFFFAOYSA-N	296.374	2.785	0	50	CFAA	
CCCn1cc(Cn2cnc3ccc(CC)cc3c2=O)cn1	584895337	JTSVZWJOEAUTIE-UHFFFAOYSA-N	296.374	2.614	0	50	CFAA	
C[C@@H](C(=O)N[C@@H]1Cc2ccccc2[C@H]1N)c1cccc(F)c1	1875276751	XZHXRMKMJQOMJO-SSKCKEOISA-N	298.361	2.670	0	50	CFAA	
O=C(c1cc2cccn2cn1)N1C[C@H]2CCCCC[C@H]21	1875271613	PEGAYEKGWFGGIC-IUODEOHRSA-N	269.348	2.739	0	50	CFAA	
COc1c(F)cccc1NCc1cc2c(cn1)OCCO2	1875284015	JRPZLISSUJWSDM-UHFFFAOYSA-N	290.294	2.613	0	50	CFAA	
O=C(c1n[nH]c2ccc(C(F)(F)F)cc12)N1CCCC1	1875322558	WSRLLLWPVZXISE-UHFFFAOYSA-N	283.253	2.818	0	50	CFAA	
CC[C@H](C)[C@@H](O)C(=O)N1CC[C@@H](Cc2ccc(F)cc2)C1	271065134	WXZYFHXXUWWBLZ-DUVNUKRYSA-N	293.382	2.624	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H]1COc2ccccc2C1	15517120	DQWSVMGOPZVPSM-ZDUSSCGKSA-N	253.301	2.876	0	50	CFAA	
C[C@H]1NCCC[C@H]1C(=O)Nc1cc(Cl)cc2c1OCC2	888103000	ZDFLOZGZAAJDJZ-BXKDBHETSA-N	294.782	2.602	0	50	CFAA	
CCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1	16603266	OMCBACKBHVBTSJ-UHFFFAOYSA-N	280.799	2.784	0	50	CFAA	
Cc1cnc(NCCc2ccnn2C)c(Br)c1	190592694	TUAVDULRKBRYGC-UHFFFAOYSA-N	295.184	2.541	0	50	CFAA	
CCC(F)(F)CSc1nnc(N(C)C)s1	585133178	ZBNINJLUOWHLPN-UHFFFAOYSA-N	253.343	2.742	0	50	CFAA	
CC(=O)NC(C)(C)C[C@@H](C)NCc1cc(F)ccc1F	1506418448	RQKGKPOIHBWVLD-SNVBAGLBSA-N	284.350	2.748	0	50	CFAA	
CSCC(=O)Nc1onc(C)c1-c1ccccc1	1506426691	IXXJYQRGJAEYLU-UHFFFAOYSA-N	262.334	2.952	0	50	CFAA	
CN1CCC(Cn2ccnc2-c2ccccc2)CC1	1875250297	NCTHNDALJGRCKX-UHFFFAOYSA-N	255.365	2.892	0	50	CFAA	
Cc1cc(C)nc(N(C)Cc2ccc3nsnc3c2)n1	1529179792	DTOBKYDZXYRJCU-UHFFFAOYSA-N	285.376	2.735	0	50	CFAA	
Cc1ccc(Cl)cc1C(=O)N1CCc2nc[nH]c2C1	646259480	GIGLHIUBQQMJFD-UHFFFAOYSA-N	275.739	2.570	0	50	CFAA	
C[C@H](/C=C/C(=O)O)NC(=O)C1(Cc2ccccc2)CCC1	1615553212	VEHFXFLDINLLLK-MMQHEFTJSA-N	287.359	2.545	0	50	CFAA	
CCc1nc(C)sc1CNc1ncc(F)c(OC)n1	1772701319	KDEDCQVTEFIAGH-UHFFFAOYSA-N	282.344	2.564	0	50	CFAA	
Cc1nc(C)c(-c2nnc3n2-c2ccc(F)cc2CC3)o1	1772805445	KWEDCHYGHFBPEC-UHFFFAOYSA-N	284.294	2.777	0	50	CFAA	
CCCCn1c(C)cc(=O)n2c3ccccc3nc12	12389868	CAUFBJZMDSTYFK-UHFFFAOYSA-N	255.321	2.758	0	50	CFAA	
Cc1noc(C(=O)Nc2ccc3c(c2)OCO3)c1Cl	5006971	WQULTWTVUDEJOG-UHFFFAOYSA-N	280.667	2.617	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2ccccc2Cl)c1C	11690134	CGDWUPIJAISPRR-UHFFFAOYSA-N	292.770	2.759	0	50	CFAA	
Cc1[nH]c2ccccc2c1/C=C1\SC(=O)NC1=O	13476310	PZXKINXAOGGVKL-WDZFZDKYSA-N	258.302	2.800	0	50	CFAA	
Cc1cc(NC(=O)[C@H](C)Oc2ccc(F)cc2F)no1	13744830	NJOGGQWGNFFULS-QMMMGPOBSA-N	282.246	2.667	0	50	CFAA	
CC(C)COC(=O)NC(C(F)(F)F)C(F)(F)F	2765421	JJMZFCJRBSNWRG-UHFFFAOYSA-N	267.169	2.862	0	50	CFAA	biogenic
COc1cccc(NS(=O)(=O)Cc2ccc(C)cc2)c1	16577029	VSBSGPYEXSZTHU-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
CCCOc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1	16602396	CTYAJAUSIKQLHX-STQMWFEESA-N	277.364	2.725	0	50	CFAA	
CCCc1cc(C(=O)NCCN2CCCCC2)cs1	16603268	QTAIWZXJFLSWOR-UHFFFAOYSA-N	280.437	2.916	0	50	CFAA	
CC[C@@H](C)C(=O)N1CCC[C@@](CO)(c2ccccc2)C1	225765120	XKJDEEOOPXPBDA-RHSMWYFYSA-N	275.392	2.585	0	50	CFAA	
O=C(Nc1cccc(-c2cc[nH]n2)c1)c1n[nH]c2c1CCC2	363935302	AMGYFDMZISYNEV-UHFFFAOYSA-N	293.330	2.541	0	50	CFAA	
COc1cc(C)c(-c2ccc3c(c2)CN(C)C3=O)cn1	1241765898	FEQFWESROOQQAN-UHFFFAOYSA-N	268.316	2.651	0	50	CFAA	
Cc1nccc(NC(=O)N2[C@H]3CC[C@H]2CC(CCF)C3)n1	930838192	OTHKDWVPIOOUDV-STQMWFEESA-N	292.358	2.920	0	50	CFAA	
C[C@@H]1CN2CCCC[C@H]2CN1Cc1cccc(F)c1	252517503	KGQDKQBTTVUIMI-CJNGLKHVSA-N	262.372	2.884	0	50	CFAA	
Cc1cc(C(=O)NC[C@@H](CC2CC2)C(=O)O)c(C)s1	405274437	QOHDAJFOKKMUQE-LLVKDONJSA-N	281.377	2.596	0	50	CFAA	
Cc1cc(CN(C)Cc2nc(C(C)C)ns2)no1	929258332	WUHJGHUBMGTVQK-UHFFFAOYSA-N	266.370	2.590	0	50	CFAA	
Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)n1	51281	YXBFSDMSVUQRJO-UHFFFAOYSA-N	280.283	2.749	0	50	CFAA	
Cc1nc2c3c4c(sc3nc(C)n2n1)CCCC4	95168	LCPGIAFGNMNCJU-UHFFFAOYSA-N	258.350	2.835	0	50	CFAA	
CCn1ccc(CN(C)C2=NC[C@H](c3ccccc3)N2)c1	2325864001	CVMLQZMROQRHTO-MRXNPFEDSA-N	282.391	2.640	0	50	CFAA	
Cc1ccc(CNC(=O)CSc2nnc(C)s2)cc1	133860	ZTNDCEMMYQNWQB-UHFFFAOYSA-N	293.417	2.563	0	50	CFAA	
OC[C@@H]1CCCN1Cc1ccc(Cl)c(Cl)c1	212740	FTPJMCBZZRURAT-JTQLQIEISA-N	260.164	2.950	0	50	CFAA	
COc1cccc(NC(=O)c2ccc3snnc3c2)c1	313794	FBSWWXXJZMYTOQ-UHFFFAOYSA-N	285.328	2.952	0	50	CFAA	
COc1ccc2c(c1)sc1nc(C)c(C)c(C)[n+]12	361141	VJDGGBLMNLJRQK-UHFFFAOYSA-N	259.354	2.969	0	50	CFAA	
NNc1cc(-c2ccccc2O)nc(-c2ccccc2)n1	449016	UBEJSRCHKLGKNG-UHFFFAOYSA-N	278.315	2.802	0	50	CFAA	
COc1cc(CN2CCCC2)cc(Br)c1O	4987691	IIYMXCUCDYUMDT-UHFFFAOYSA-N	286.169	2.759	0	50	CFAA	
Cc1cc(S(=O)(=O)NCC(C)C)c(C)cc1Cl	6728856	FDPTZDPLPZTGBA-UHFFFAOYSA-N	275.801	2.891	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@H]2CCCNC2)C1	246691802	MXVQTTPSDPQOQW-OWCLPIDISA-N	286.419	2.699	0	50	CFAA	
Cc1cc(N2CCC(OCc3ccccc3)CC2)ncn1	346624016	ZORPAFVQJOBSQK-UHFFFAOYSA-N	283.375	2.971	0	50	CFAA	
Cc1ccccc1-c1nc(CN2CCOCC2)cs1	20419148	PMSZCYQVONDYDR-UHFFFAOYSA-N	274.389	2.951	0	50	CFAA	
COc1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1F	15441534	NIYBPUAXCXZMEH-WDEREUQCSA-N	280.295	2.908	0	50	CFAA	
O[C@@H](Cc1ccc(Br)cc1)C(F)(F)F	61893898	NUQKLBWHNGSIIU-QMMMGPOBSA-N	269.060	2.915	0	50	CFAA	in-vitro
Fc1ccc([C@H]2CCCN2CCn2cccn2)cc1	66420316	SLHQVUHPIJMPSN-OAHLLOKOSA-N	259.328	2.859	0	50	CFAA	
CC[C@@H](OC)c1n[nH]c(=O)n1-c1ccc2ccccc2c1	65373711	IHTHGKLJRWIBDE-CQSZACIVSA-N	283.331	2.811	0	50	CFAA	
O=Cc1cc(Br)c(C=O)cc1Br	24737818	VSUKSWCSOBXUFG-UHFFFAOYSA-N	291.926	2.837	0	50	CFAA	
CCC[C@H]1CCc2sc(C(=O)Nn3cnnc3)cc2C1	67758399	GVERRRZVFLOJQI-JTQLQIEISA-N	290.392	2.629	0	50	CFAA	
CCc1ncc(S(=O)(=O)N2CCCC[C@@H](C)C2)s1	331601216	HOBHJMPWJPIFBS-SNVBAGLBSA-N	288.438	2.516	0	50	CFAA	
CC1(CC(=O)N2CCN(CCc3ccccc3)CC2)CC1	428313028	YJDLTKAGJIBZKI-UHFFFAOYSA-N	286.419	2.564	0	50	CFAA	
CCCn1cc(-c2nc(C)nn2-c2ccccn2)c(C)n1	65393791	GFSSCWFDOCNRHY-UHFFFAOYSA-N	282.351	2.553	0	50	CFAA	
CN(C)c1ccc(Cl)cc1NC(=O)[C@H]1CCCO1	69617316	OTMQEMHIGOAEDE-GFCCVEGCSA-N	268.744	2.524	0	50	CFAA	
C[C@H](N[C@@H]1CCCc2cn[nH]c21)c1cccc(O)c1	282249075	JKPMJIGBEQDDHI-IINYFYTJSA-N	257.337	2.844	0	50	CFAA	
CCOC(=O)C1(CCc2ccccc2)CCNCC1	34219455	POJVSTHZRYDQKL-UHFFFAOYSA-N	261.365	2.552	0	50	CFAA	
CC(C)n1nc(O)c2c1NC(=O)C[C@H]2c1cccs1	72117553	UMRAJGIDRQQJDO-QMMMGPOBSA-N	277.349	2.705	0	50	CFAA	
CCCSCCNC(=O)Cc1sc(C)nc1C	215181933	YJTLTKKRTCDFCG-UHFFFAOYSA-N	272.439	2.562	0	50	CFAA	
COc1ccccc1[C@@]1(C)C[C@@H]1Nc1ncnc2[nH]cnc12	361083778	QQJWGJTYHSCWSE-BLLLJJGKSA-N	295.346	2.504	0	50	CFAA	
CCc1ccccc1CNC(=O)[C@H]1CCCCN1CC	154290649	KXDCCURDLSDLEC-MRXNPFEDSA-N	274.408	2.740	0	50	CFAA	
C[C@@H](Cn1cccn1)NC(=O)c1ccc2c(c1)CCCC2	31395321	FPFOIDYHEPUWLJ-ZDUSSCGKSA-N	283.375	2.580	0	50	CFAA	
CNC(=O)c1ccc(-c2ccnc3c2ccn3C)s1	72174056	HTSIFLGMDABYDL-UHFFFAOYSA-N	271.345	2.661	0	50	CFAA	
C[C@H]1CC2(CCC2)CN1[C@@H]1CCN(C(C)(C)C)C1=O	335111115	MMLWCZOQTCOELB-QWHCGFSZSA-N	264.413	2.650	0	50	CFAA	
C[C@H]1CN(C(=O)[C@H]2CC23CCCC3)CCN(C2CCC2)C1	335704955	WWSBJZPVZXTGDH-GDBMZVCRSA-N	290.451	2.900	0	50	CFAA	
C[C@H](C(=O)O)N1CCC[C@]2(CCCc3ccccc32)C1	262658882	NEAPOWDLFSOHJQ-CXAGYDPISA-N	273.376	2.830	0	50	CFAA	
Cc1cc(C)cc(Nc2nc(C)cc(C(=O)O)n2)c1	72240839	QIURQFDBFOFYLH-UHFFFAOYSA-N	257.293	2.844	0	50	CFAA	
CCn1cc([C@@H](C)NC(=O)c2ccc3cc[nH]c3c2)cn1	456722919	LJZZPVUIGCPFQS-LLVKDONJSA-N	282.347	2.875	0	50	CFAA	
O=C(Cc1cccnc1)NCCCc1nc2ccccc2o1	222238192	PYALOTDXJVCORF-UHFFFAOYSA-N	295.342	2.514	0	50	CFAA	
Clc1ccccc1N1CCC(NC[C@H]2CCCN2)CC1	426716827	GRIKRMAPOOFODY-CQSZACIVSA-N	293.842	2.650	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)Cc2ccccc2C)c(C)c1	46594450	OVWSLPHIYJJQTE-UHFFFAOYSA-N	296.370	2.844	0	50	CFAA	
Cc1ccc(CNC(=O)NC2(CO)CCCCC2)cc1C	426651368	QAHWSTRGEDKQLN-UHFFFAOYSA-N	290.407	2.798	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(C(=O)c3cc(Cl)c[nH]3)C2)n1	426361103	BCUVDNNWJNOZCB-LBPRGKRZSA-N	292.770	2.569	0	50	CFAA	
Cc1ccnc(NCCNc2nccc(C(C)C)n2)c1	95368174	KLNBSGDEPURYBP-UHFFFAOYSA-N	271.368	2.827	0	50	CFAA	
O=C(NCC(F)(F)F)c1cnc(Nc2ccccc2)nc1	91617059	HACRKEAURHDZSA-UHFFFAOYSA-N	296.252	2.512	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C/C=C/c2ccccc2)n[nH]1	97346853	RBJLQYXGAQFWNW-BOSPYUDASA-N	268.364	2.963	0	50	CFAA	
CCc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)nc1	91593011	MQMDIJVMDHUNKV-PKOBYXMFSA-N	299.462	2.950	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NC1(C(=O)O)CCCC1	95521769	LGSRVGYLAQKTPU-CYBMUJFWSA-N	287.359	2.620	0	50	CFAA	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H]2CCN3CCCC[C@@H]23)c1	248124866	ZUAHEXVYJBMJTO-FJIDUMEYSA-N	298.430	2.842	0	50	CFAA	
CN[C@@H](CC(C)C)C(=O)NCc1oc2ccccc2c1C	244852966	VCTYRRIBBIDFRP-AWEZNQCLSA-N	288.391	2.992	0	50	CFAA	
O=C1CCCN1CCN1CCCC[C@@H]1c1cccc(F)c1	252487700	IACZLKFIBGVHIU-MRXNPFEDSA-N	290.382	2.975	0	50	CFAA	
CC(C)c1nnc(NC(=O)c2coc(CC3CC3)n2)s1	184302001	JTZZMMBCJFCVGV-UHFFFAOYSA-N	292.364	2.854	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2CCCO[C@H]2CC(C)C)o1	184771878	NFOZTYOROGVXQR-JSGCOSHPSA-N	265.353	2.912	0	50	CFAA	
CC(=O)N1CCC(OCCCc2ccccc2)CC1	140829805	QFDOECKLYOJYFF-UHFFFAOYSA-N	261.365	2.647	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N[C@H](CC(C)C)c2cccnc2)[nH]1	534631099	BXGYOYDOBXTSPW-OAHLLOKOSA-N	299.374	2.596	0	50	CFAA	
O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccnc2ccncc12	352059437	HYEZPBAVOWUWAL-PBHICJAKSA-N	289.338	2.916	0	50	CFAA	
O=C(O)c1cc(-c2ccc(Br)cc2F)on1	116929600	VDOXPPXIXKJWIF-UHFFFAOYSA-N	286.056	2.941	0	50	CFAA	
C[C@H](CN)Oc1cccc(CN(C)Cc2cscn2)c1	299769181	LCCLKUFUTSUYCB-GFCCVEGCSA-N	291.420	2.501	0	50	CFAA	
COC(C)(C)C(=O)NC1(Cc2ccc(Cl)cc2)CC1	299778579	HMRLNSRRPVMOHG-UHFFFAOYSA-N	281.783	2.956	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](C)c2c(C)n[nH]c2C)c(C)n1	584888944	DMXGCYLZMCBDHS-JTQLQIEISA-N	272.352	2.529	0	50	CFAA	
Cc1csc2c(=O)n([C@@H](C)c3cccnc3)cnc12	584894383	OJIPDFLIFSQSGE-JTQLQIEISA-N	271.345	2.771	0	50	CFAA	
CC[C@@H](NC(=O)Cc1cccc(OC)c1)c1ncc(C)[nH]1	670456135	RHWNIIJTGZADCZ-CQSZACIVSA-N	287.363	2.537	0	50	CFAA	
Cc1cccc(OC2CN([C@H](C)Cn3nc(C)cc3C)C2)c1	670455707	XQUVMUDCYZOXGI-MRXNPFEDSA-N	299.418	2.960	0	50	CFAA	
CC[C@H]1COCC[C@H]1Nc1cccc(NC(C)=O)c1	952880232	DFEASGQIKWRTLB-SWLSCSKDSA-N	262.353	2.872	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](C2CCCC2)C1	160765032	FKIFMTZBMBQIPB-QWHCGFSZSA-N	269.385	2.795	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](C2CCCC2)C1	160765144	FKIFMTZBMBQIPB-OLZOCXBDSA-N	269.385	2.795	0	50	CFAA	
Cc1cc(C(=O)Nc2cccc(N3C(=O)CC[C@@H]3C)c2)no1	952987803	LMJZHHLDOZWQJI-JTQLQIEISA-N	299.330	2.751	0	50	CFAA	
CC(C)C1(CNC(=O)Nc2cccc(NC=O)c2)CC1	1311281196	YZBLMGGPFROFFM-UHFFFAOYSA-N	275.352	2.813	0	50	CFAA	
Cc1c(NC(=O)Cc2ccc(C3CCC3)cc2)nnn1C	1775999253	DGAHTRNGWZLUTA-UHFFFAOYSA-N	284.363	2.572	0	50	CFAA	
COC(=O)c1cccc2c(Br)ccnc12	91692873	KVVKKGMJTKTDHD-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	in-vitro
CC(C)(CC(=O)N[C@H]1CCn2ccnc21)c1ccccc1	1361462366	CFFUNORVQIMUBW-AWEZNQCLSA-N	283.375	2.812	0	50	CFAA	
CCC[C@H]1CN(Cc2ccc(OC)c(O)c2)C[C@@H]1N(C)C	1565506317	XPCYNOYZNWGKOQ-GJZGRUSLSA-N	292.423	2.563	0	50	CFAA	
Cn1cnnc1[C@@H]1CCCN1c1nc2ccccc2s1	301968251	PITLKJJSVSIRQY-NSHDSACASA-N	285.376	2.766	0	50	CFAA	
O=C(NCc1cccc2ccccc12)NCC1(O)CCC1	304250971	BTDZGLRBPWBXJK-UHFFFAOYSA-N	284.359	2.554	0	50	CFAA	
O=C(NCc1ccc(Cl)cc1F)NCC(F)F	186971137	HPLRVYKPSCYURE-UHFFFAOYSA-N	266.650	2.543	0	50	CFAA	
O[C@H](CC1CCCC1)CN1CCN(c2ccccc2)CC1	188634239	HRSZURBURQRCRR-GOSISDBHSA-N	288.435	2.750	0	50	CFAA	
Cc1cc(NC(=O)Nc2cc([C@H]3C[C@@H]3C)n[nH]2)ccn1	192288397	FZSPJJUIJRVBHF-KWQFWETISA-N	271.324	2.881	0	50	CFAA	
CN(CC1(CO)CCCC1)c1ccc(Cl)cn1	1506418300	PPOWOZGCDSKSKS-UHFFFAOYSA-N	254.761	2.724	0	50	CFAA	
Oc1ncccc1-c1nccn1Cc1cccs1	1875249967	NXSMCCKDCGRGEN-UHFFFAOYSA-N	257.318	2.761	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cccc(CC(=O)O)c1	1494949	RGLDALVJLSFYMV-UHFFFAOYSA-N	251.282	2.661	0	50	CFAA	in-vitro
O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(F)cc1	456177	IRDOVUOBWHAGIV-BQYQJAHWSA-N	290.319	2.945	0	50	CFAA	
Cn1ncc2c(O)nc(C=Cc3sccc3Cl)nc21	1857530771	POTPVAIFLIDYJN-UHFFFAOYSA-N	292.751	2.954	0	50	CFAA	
NC1=Nc2nc3ccccc3n2[C@@H](/C=C/c2ccccc2)N1	1408173	YKEVULXNKMWCPY-NKSUMMKUSA-N	289.342	2.798	0	50	CFAA	
Oc1ccc(Cc2nnc3n2C[C@H](c2ccccc2)C3)cc1	1775983034	RDCXDGCMXLTPQF-OAHLLOKOSA-N	291.354	2.914	0	50	CFAA	
C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1cc(Cl)ccc1F	1772819059	OPXSXOXQYDODOI-GWCFXTLKSA-N	296.773	2.674	0	50	CFAA	
COC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1	5069312	QRROGIIHIYVZOH-UHFFFAOYSA-N	284.315	2.524	0	50	CFAA	
Cc1ccc(NC(=S)N2CCC[C@H](CO)C2)c(C)c1	17744401	WPYHNRIEZMGREG-ZDUSSCGKSA-N	278.421	2.705	0	50	CFAA	
Cc1cc(NC(=O)Cc2c(C)[nH]c3c(F)cccc23)[nH]n1	19146599	HOQHSYDAARGOGT-UHFFFAOYSA-N	286.310	2.828	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O	2555043	BETBOAZCLSJOBQ-LLVKDONJSA-N	299.754	2.860	0	50	CFAA	in-vitro
COc1c(Br)cc(CN)cc1Br	2524614	KAAXCRLJZYGCHR-UHFFFAOYSA-N	294.974	2.679	0	50	CFAA	in-vitro
COc1ccnc(CN2C[C@H]3CC(C)=CC[C@H]3C2)c1OC	247841064	PYXSTDHWZGDYOY-UONOGXRCSA-N	288.391	2.887	0	50	CFAA	
Cc1ccc(N(Cc2ccccc2)C(=O)[C@@H](C)N)cc1	151361523	DLWBAALIMGILFL-CQSZACIVSA-N	268.360	2.875	0	50	CFAA	
Cc1ccc(C)c(OC[C@H](O)CN2CCCCC2)c1	5073600	IRPDBKXAAKRETB-OAHLLOKOSA-N	263.381	2.529	0	50	CFAA	
CC(C)[C@@H](Nc1ncc(C(F)(F)F)s1)C(=O)O	263407827	LGDNPSDQHRWAEQ-ZCFIWIBFSA-N	268.260	2.683	0	50	CFAA	
c1cc(C2CC2)ccc1CN1CCO[C@@]2(CCOC2)C1	334559057	ONJPMPHUWJCBOL-KRWDZBQOSA-N	273.376	2.555	0	50	CFAA	
Cc1cnccc1CN1C(=O)CC2(CCCC2)CC1=O	95523125	MFYNBIYFXRAZTC-UHFFFAOYSA-N	272.348	2.599	0	50	CFAA	
CC1=CC(C)(C)N2C(=O)C3(OCCO3)c3cc(C)cc1c32	4737109	OBJSFYISYJOEDF-UHFFFAOYSA-N	285.343	2.737	0	50	CFAA	
c1oc(C2CC2)nc1-c1nc([C@H]2CCCS2)n[nH]1	2325770748	NEBMNMUNACUSQP-SECBINFHSA-N	262.338	2.905	0	50	CFAA	
C[C@@]1(CC(=O)N=c2cc[nH]c3ccsc23)C[C@@H]1F	2325805793	ZMTBQMITPPJGMD-GWCFXTLKSA-N	264.325	2.795	0	50	CFAA	
OCCOc1cc(-c2cccc3nonc23)ccc1Cl	2325821389	KYWFQTMECDUKIK-UHFFFAOYSA-N	290.706	2.914	0	50	CFAA	
CN(C)C1(C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1	888088123	KVZIACMYHUTOLQ-UHFFFAOYSA-N	296.333	2.880	0	50	CFAA	
COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)C1	186926	ZGJPOQYGYMSCIC-UHFFFAOYSA-N	295.722	2.532	0	50	CFAA	
COc1ccccc1-n1cnc2cc(NC(C)=O)ccc21	188664	UXILHAFMHMNELA-UHFFFAOYSA-N	281.315	2.993	0	50	CFAA	
COc1ccc(-c2nc(-c3ccccn3)no2)cc1	289964	GACWELRRCMKDCW-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
COC(=O)c1cccc(NC(=O)COc2cccc(C)c2)c1	367683	OOMXXPSYQNCBOA-UHFFFAOYSA-N	299.326	2.799	0	50	CFAA	
Cc1ccc(N(C#N)S(=O)(=O)c2ccccc2)cc1	400577	IBMZMFAGJRGLDV-UHFFFAOYSA-N	272.329	2.671	0	50	CFAA	
COc1cccc(C(=O)Nc2cc(C)ccc2O)c1	461844	KSVCUMCCTITVAL-UHFFFAOYSA-N	257.289	2.962	0	50	CFAA	
O=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1	2028640	VENRVYSFPXVORW-UHFFFAOYSA-N	296.731	2.920	0	50	CFAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1cccc(-n2cccn2)c1	2356167631	WFZNHKRUEXMVGD-VQFNDLOPSA-N	297.402	2.750	0	50	CFAA	
CCCc1cc(C(=O)Nc2ccccc2C(=O)OC)no1	3908944	UJEVLSAGHRKPSP-UHFFFAOYSA-N	288.303	2.666	0	50	CFAA	
C=CN1CC[C@@H](C(=O)c2cccc(Br)c2)C1=O	6658251	SSBNUEZVCWQALA-NSHDSACASA-N	294.148	2.624	0	50	CFAA	
C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(Cl)c1	6746675	GPYBFNICGNNTLU-VIFPVBQESA-N	292.722	2.690	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2c(C(=O)O)csc2C1	10231840	IAGIOFJILQXGIA-UHFFFAOYSA-N	283.349	2.740	0	50	CFAA	
Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2	100145545	XEJNRRYSUJAWRB-UHFFFAOYSA-N	264.394	2.882	0	50	CFAA	
COCc1cc(CN[C@H]2CCCC(C)(C)C2)n[nH]1	67935097	BAMQQDUEWBPRNB-NSHDSACASA-N	251.374	2.615	0	50	CFAA	
CNCCN(C)Cc1nc(-c2cc(F)cc(F)c2)oc1C	67909958	AEQFROISVIQNFC-UHFFFAOYSA-N	295.333	2.579	0	50	CFAA	
NC(=S)Nc1ccc(Br)cc1OC(F)F	67800163	HQWQZWPUHNFITJ-UHFFFAOYSA-N	297.124	2.706	0	50	CFAA	
CCn1cnc2c(N3C[C@H]4CCCCC[C@H]43)ncnc21	253393252	KANRRKFUGYZILY-VXGBXAGGSA-N	271.368	2.615	0	50	CFAA	
COc1ccccc1OC1CN(CC[C@@H](C)SC)C1	72148495	MUAPXNFPHRFNNP-GFCCVEGCSA-N	281.421	2.900	0	50	CFAA	
Cc1ccsc1CN1CCc2[nH]cnc2[C@H]1c1ncc[nH]1	72154160	RSDNQWGIXCNJMU-AWEZNQCLSA-N	299.403	2.650	0	50	CFAA	
CN(C)c1ncccc1COC(=O)c1cc[nH]c1C1CC1	328596585	FEWASDHCFHFLNM-UHFFFAOYSA-N	285.347	2.710	0	50	CFAA	
CC(C)c1noc([C@@H]2CCCN2C(=O)NC2CCCC2)n1	77504393	FUONDDWXPGARLQ-LBPRGKRZSA-N	292.383	2.982	0	50	CFAA	
CC(C)=CCN(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1	328655846	YVCQCCVAGDSLBS-DOTOQJQBSA-N	290.455	2.701	0	50	CFAA	
COCCn1cnc2sc3c(c2c1=O)CCCCCC3	32580861	IHUNUAMPRLGLFI-UHFFFAOYSA-N	292.404	2.763	0	50	CFAA	
O=C(O)[C@H]1CCN(c2nc(-c3ccc(F)cc3)cs2)C1	262130961	OBBOLGBNRGVPKM-JTQLQIEISA-N	292.335	2.860	0	50	CFAA	
CC1(c2ccc(F)cc2)CC(NCC[C@@H]2CCC(=O)N2)C1	376067798	NOOXLNBULRVWHO-UQPPLGOBSA-N	290.382	2.504	0	50	CFAA	
CCc1ccccc1-c1ccc(CNC(C)=O)cn1	215622348	RSOXYKAETLEXEK-UHFFFAOYSA-N	254.333	2.947	0	50	CFAA	
Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2F)cc1	81906641	NEQWQLFZZZOLFO-UHFFFAOYSA-N	292.331	2.791	0	50	CFAA	
Cc1cc(C(N)=O)c(-c2cc3ccccc3n2C)nc1C	426701582	IWINBRLQXZYPLR-UHFFFAOYSA-N	279.343	2.956	0	50	CFAA	
Cc1ccc2nc(CCNC(=O)[C@H]3CC34CC4)[nH]c2c1C	426538004	AFVJPVVDEIVOGP-GFCCVEGCSA-N	283.375	2.639	0	50	CFAA	
CCOC(=O)/C=C\c1ccc(OCC)c(OC)c1	195787856	ZUMNCFHMMUZTJY-CLFYSBASSA-N	250.294	2.670	0	50	CFAA	
CC1(C)C[C@H](NC(=O)c2cc(-c3cccs3)on2)CO1	617058756	DVKFMRQYEVHMDB-VIFPVBQESA-N	292.360	2.700	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	239403315	RSZAPKZAQHTLQC-IGQOVBAYSA-N	269.344	2.839	0	50	CFAA	
Cn1cc(CN(Cc2ccc(-c3cc[nH]n3)o2)C2CC2)cn1	97831162	JIFBUEMSGXNLRT-UHFFFAOYSA-N	297.362	2.568	0	50	CFAA	
COc1n[nH]c(-c2cccc([C@H](C)N3CCCC3)c2)n1	426510866	QFXIVVDNXGVVQQ-NSHDSACASA-N	272.352	2.637	0	50	CFAA	
CCOCCc1nc([C@@H]2CCOC2)nn1C1CCCCC1	97307238	UUCDDFAUOOLQLS-CYBMUJFWSA-N	293.411	2.866	0	50	CFAA	
CCCc1noc([C@@H]2CCC(=O)N(C3CCCC3)C2)n1	91931240	XKYFIQJLNZWELM-LLVKDONJSA-N	277.368	2.671	0	50	CFAA	
C[C@@H]1CCN(c2ncccn2)CCN1Cc1ccccc1	266237117	VSQXKHDTJXVTSS-OAHLLOKOSA-N	282.391	2.577	0	50	CFAA	
CCCN1C(=O)c2ccccc2[C@@H]1SCCC(=O)O	334162923	HEWKYKPTIWBBBR-AWEZNQCLSA-N	279.361	2.759	0	50	CFAA	
Nc1cccc(-c2cc(C(=O)N3CCCC3)ccn2)c1	96130395	XDXZKJRRZXEKHX-UHFFFAOYSA-N	267.332	2.567	0	50	CFAA	
Clc1ccc2c(c1)CN(C[C@@H]1CCCOC1)CCO2	252510107	ZBLQPZZJSPRXBX-LBPRGKRZSA-N	281.783	2.961	0	50	CFAA	
CCCc1ncncc1C(=O)N[C@@H](C)c1cccc(C)n1	534654474	VVJZWHXORSPXAU-LBPRGKRZSA-N	284.363	2.624	0	50	CFAA	
FC(F)Cn1cc(NCCc2ccc3c(c2)CCO3)cn1	585137403	XMUQBEZSYZIFSF-UHFFFAOYSA-N	293.317	2.738	0	50	CFAA	
Cc1cc(CN[C@@H](C)CCn2ccnc2C)cnc1C	584891862	GTKUOFMILGOLNG-ZDUSSCGKSA-N	272.396	2.772	0	50	CFAA	
Cc1ccsc1-c1nc(CC(C)C)nn1CCCO	670448740	AEOMYUQRZIPAOG-UHFFFAOYSA-N	279.409	2.896	0	50	CFAA	
C[C@@](CO)(NCc1cc(O)cc(F)c1)C1CCCCC1	185548871	WHCPAGOYQNBTNR-INIZCTEOSA-N	281.371	2.952	0	50	CFAA	
COc1nscc1NC(=O)c1oc(CC(C)C)nc1C	1875392685	OIRFHCMVEGHARI-UHFFFAOYSA-N	295.364	2.899	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)NCC2CCOCC2)cc1	952970490	VYCIHZMBUXVKOU-UHFFFAOYSA-N	290.407	2.728	0	50	CFAA	
CCSc1ccccc1NC(=O)[C@@H]1CCCN1C(C)=O	952970064	BOJDEKCWUZASQH-ZDUSSCGKSA-N	292.404	2.748	0	50	CFAA	
C=CC(=O)N1CC[C@@H](Cc2ccc(F)c(F)c2)C1	888098447	HNASFLKVKKRAAJ-NSHDSACASA-N	251.276	2.542	0	50	CFAA	
C=CC(=O)N[C@H](C)c1nc2c(s1)C[C@@H](C)CC2	1775997879	TWZJYWMWVIVOGP-DTWKUNHWSA-N	250.367	2.631	0	50	CFAA	
CC(C)(C)[C@@H](NC(=O)C[C@@H]1CCC(=O)C1)C(F)(F)F	1776005236	BXMLHBMNYRLRCX-LDYMZIIASA-N	279.302	2.839	0	50	CFAA	
NC(=O)c1ccc(CN2CC[C@H]3CCCC[C@H]3C2)cc1	247754989	VUFDWMHLJOXADP-ZBFHGGJFSA-N	272.392	2.798	0	50	CFAA	
Cc1nc2c(c(N[C@H](C)C3CCN(C)CC3)n1)CCCC2	679838553	RLNUTLQIGVXCSH-GFCCVEGCSA-N	288.439	2.806	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2cnc3n[nH]c(C)c3c2)cc1	170621665	YIORZQOFGUIYDG-UHFFFAOYSA-N	294.358	2.847	0	50	CFAA	
Cc1cc(C)n(-c2ccc(N3CCC[C@@H]3C(C)C)nn2)n1	170634061	HOVRGXOIBAUESX-CQSZACIVSA-N	285.395	2.904	0	50	CFAA	
CC1(C)CN(C(=O)c2ccncc2)CC2(CCCC2)O1	189374232	HGDTYYZLELNUET-UHFFFAOYSA-N	274.364	2.645	0	50	CFAA	
Cc1noc(C)c1CN(C)[C@H]1CCc2ccccc2NC1=O	191933619	ZIKMSQSXYVPKMO-INIZCTEOSA-N	299.374	2.677	0	50	CFAA	
O=C(O)c1cccc2c1CN(C(=O)[C@H]1CC=CCC1)CC2	649257715	VRHRPHMIGPIOEH-ZDUSSCGKSA-N	285.343	2.626	0	50	CFAA	
Cn1/c(=N/C(=O)C2CCCCC2)[nH]c2ccccc21	314893	STQKRLDUHGQHMB-UHFFFAOYSA-N	257.337	2.514	0	50	CFAA	
CSc1nccc(N(C)Cc2nc(C)cs2)n1	1529169049	RWYFUWRAFRUWMY-UHFFFAOYSA-N	266.395	2.600	0	50	CFAA	
Cc1cc(C(=O)O)c(I)cc1Cl	238526870	LNGFMTRGSPSIOJ-UHFFFAOYSA-N	296.491	2.951	0	50	CFAA	in-vitro
CC(=O)Nc1cc(C(=O)NC2CCCC2)ccc1C	5049754	YKVPOKKDGHJMNX-UHFFFAOYSA-N	260.337	2.626	0	50	CFAA	
CC(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C	16447841	KVICQEVRFOWEFR-LLVKDONJSA-N	260.337	2.796	0	50	CFAA	
CC1(N2CCC(=O)CC2)CCN(Cc2ccccc2)CC1	205279544	LGLAFLBCZNKOLN-UHFFFAOYSA-N	286.419	2.706	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](C)c2cnn(C)c2)c(Cl)c1	252507002	WEYMSWAITGJDCW-SNVBAGLBSA-N	277.755	2.873	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	398718	XUYRYBKSIKYJMV-ZIAGYGMSSA-N	290.363	2.582	0	50	CFAA	
Cc1ccc(NC(=O)[C@]23CCC[C@H]2OCC3)cc1C(=O)O	630142357	VGDSSOAUKBWBOW-CJNGLKHVSA-N	289.331	2.591	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c2ccccc2n1	245511931	MURNZQPZQDNUCU-JOCQHMNTSA-N	284.359	2.577	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1cc(C(=O)O)cs1	579789572	VQTNHUQNTRPXGT-KOLCDFICSA-N	297.376	2.980	0	50	CFAA	
CSCC[C@@H](C)N(C)Cc1csc2cncn12	1875275183	TZYBAKHNRNTRIQ-SNVBAGLBSA-N	269.439	2.969	0	50	CFAA	
O[C@H](COc1ccc2ccccc2c1)CN1CCCC1	207282	LZDYKIDRYGNHSQ-INIZCTEOSA-N	271.360	2.675	0	50	CFAA	
COC(=O)CCCN1CCCC[C@H]1c1nccs1	116389532	SLDYWVHOPKYJBD-NSHDSACASA-N	268.382	2.623	0	50	CFAA	
CC[C@H]1CN(c2ccc(Br)c(C)n2)CCO1	230075656	SMJPOAQIZZGMLZ-JTQLQIEISA-N	285.185	2.768	0	50	CFAA	
Cc1occc1C(=O)NCCNC1CCCCCC1	122234323	HMHJCWAZTODRSX-UHFFFAOYSA-N	264.369	2.630	0	50	CFAA	
Cc1ccc(C(=O)N(C[C@@H](C)C(=O)O)C2CC2)c(C)c1	237373342	ADBUTKXPIQVYMJ-GFCCVEGCSA-N	275.348	2.629	0	50	CFAA	
CN(Cc1cccc(O)c1Cl)C[C@@H]1CCCCN1C	584892659	CCIGHWBEQQHBEX-ZDUSSCGKSA-N	282.815	2.962	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1c(Cl)cncc1Cl	873643609	OABSVGBJRPWUHT-SNVBAGLBSA-N	277.151	2.683	0	50	CFAA	
CC(C)(C[C@@]1(C)OC(=O)N[C@]1(C)O)c1ccccc1	1430561	IOWFNNGRRXVXTJ-HUUCEWRRSA-N	263.337	2.561	0	50	CFAA	
CCCCN1C(=O)C[C@H](Nc2ccc(CC)cc2)C1=O	101128700	AKJMHPBPLSALRC-AWEZNQCLSA-N	274.364	2.589	0	50	CFAA	
COc1ccccc1CC(=O)Nc1cc(C)ccn1	60810	MNCQVPNRGXRDFK-UHFFFAOYSA-N	256.305	2.580	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2	186099	VVGCVXMDNGFGPP-UHFFFAOYSA-N	285.299	2.719	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccccc1C(=O)O	226992	TUXINTWSYHXSCW-UHFFFAOYSA-N	285.299	2.575	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	243753	XOEANOWTZYEGPB-GHMZBOCLSA-N	277.320	2.525	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cc1	249357	UJTYNKWYFRTRFN-BDJLRTHQSA-N	299.326	2.862	0	50	CFAA	
CC1(C)Cc2c(ccc3ccccc23)C(NCCC(=O)O)=N1	295089	IQBASNDRTBHJJJ-UHFFFAOYSA-N	296.370	2.985	0	50	CFAA	
Cn1cnc2cnc(-c3cc4ccccc4o3)nc21	2356146840	XLEAJUIZGFFUMX-UHFFFAOYSA-N	250.261	2.777	0	50	CFAA	
Cc1ccc2c(Cl)c(C(=O)Nc3nnn[nH]3)sc2c1	2773287	PVFCFHXYIUEQTI-UHFFFAOYSA-N	293.739	2.629	0	50	CFAA	
CCOc1cccc(C(=O)NCc2ccc(C(=O)O)cc2)c1	4841869	DMMSJANZCXELBJ-UHFFFAOYSA-N	299.326	2.714	0	50	CFAA	
O=C(NCc1ccccn1)c1cc2ccccc2o1	4935523	SCNJMOUOTREKMK-UHFFFAOYSA-N	252.273	2.758	0	50	CFAA	
CCCCS(=O)(=O)Nc1nc2ccccc2s1	6706540	HKZJJQXHISOMMC-UHFFFAOYSA-N	270.379	2.838	0	50	CFAA	
COc1cc(C(=O)O)cc(Br)c1OC(C)C	7603871	WRDQJIBIWLRJDY-UHFFFAOYSA-N	289.125	2.943	0	50	CFAA	
CCCSc1ncc(CNC[C@@H]2CC(CC)=NO2)cn1	55090096	IVXQEKAYGANYDY-ZDUSSCGKSA-N	294.424	2.623	0	50	CFAA	
O=c1[nH]c(SCc2ccccc2)nc2c1CCCC2	8587305	VKHAFAIGEGWNPH-UHFFFAOYSA-N	272.373	2.941	0	50	CFAA	
CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1	54061421	XDFOWZYBVFGDNN-HWKANZROSA-N	299.201	2.781	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)N2CCc3ccccc3C2)c1	9256165	AGQNIJWXWMOXAI-UHFFFAOYSA-N	294.354	2.844	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C	100320424	UVRWEVCGAOPWFC-JURCDPSOSA-N	285.343	2.765	0	50	CFAA	
Cc1occc1-c1nn2c(-c3cccnc3)nnc2s1	61719231	AALVPJMBKQFJJS-UHFFFAOYSA-N	283.316	2.816	0	50	CFAA	
CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccnnc1	20859460	HPOAYIVKPXIPBE-UHFFFAOYSA-N	295.264	2.768	0	50	CFAA	
Cc1cccc(CNC(=O)Nc2nc(C)n(C(C)C)n2)c1	55088001	WHAPVZLDNHQDAA-UHFFFAOYSA-N	287.367	2.798	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCc2cnc3c(C)cccn23)n1	67804945	ZAHXBEHOGKUJKR-AWEZNQCLSA-N	297.406	2.634	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc(F)cc2F)C1	62869541	UJEFKGYFKHFTDB-HNNXBMFYSA-N	297.301	2.682	0	50	CFAA	
CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1	166324	JITKJKVOJUTKMQ-UHFFFAOYSA-N	281.315	2.840	0	50	CFAA	
C[C@H](Cc1ccccc1F)NC1CCC(O)CC1	216727	SBLKPLDMCRTSKP-LMWSTFAQSA-N	251.345	2.650	0	50	CFAA	
CC1CCN(CCOCCOc2ccccc2F)CC1	2190777	BLNNGEDBACYFJQ-UHFFFAOYSA-N	281.371	2.953	0	50	CFAA	
O=C(c1ncccc1O)N1CC[C@@H](c2ccc(F)cc2)C1	77284574	KNNZDFIAQWGJKY-GFCCVEGCSA-N	286.306	2.556	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1cn(CC)nc1C	215937233	JQOHPGVAJCHJRW-HNNXBMFYSA-N	286.379	2.830	0	50	CFAA	
CO[C@H](C(=O)Nc1ccncc1F)c1ccccc1	132300289	NROWHZORUFAWHU-ZDUSSCGKSA-N	260.268	2.547	0	50	CFAA	
C[C@H]1CCN(C(=O)N2CC(c3ccccc3F)C2)C1	336036547	ASWWVZGPBHPIGH-NSHDSACASA-N	262.328	2.687	0	50	CFAA	
COc1cccc(OCCNC(=O)c2cccc(F)c2)c1	71375698	HHTLLXZAOCOMSV-UHFFFAOYSA-N	289.306	2.643	0	50	CFAA	
COc1cccc(Cl)c1CNc1ncnc2[nH]ncc12	241587927	OYEMEPLGUPQILA-UHFFFAOYSA-N	289.726	2.627	0	50	CFAA	
CO[C@H]1CCCN(C(=O)CCCc2ccc(F)cc2)C1	222485180	HBZBGOOCLOLCTJ-HNNXBMFYSA-N	279.355	2.786	0	50	CFAA	
Cc1noc([C@H](NC(=O)OC(C)(C)C)c2ccccc2)n1	221635265	PDMKKFBPMXTXIA-GFCCVEGCSA-N	289.335	2.992	0	50	CFAA	
Cc1ccc(C(=O)NCc2cncn2C2CC2)n1C(F)F	426531574	JKQPZEBUTTWQLN-UHFFFAOYSA-N	294.305	2.653	0	50	CFAA	
CSCC(=O)Nc1cccc(CN2CCCCC2)c1	48199075	LNLPRCQCJKXBLH-UHFFFAOYSA-N	278.421	2.974	0	50	CFAA	
CC(C)n1ccc(NC(=O)[C@H](O)c2ccc(Cl)cc2)n1	293024059	UWUVPMPPZXIUGJ-CYBMUJFWSA-N	293.754	2.790	0	50	CFAA	
COC[C@]1(O)CCN(Cc2ccc(C)s2)CC1(C)C	91425297	DJSHXXXLYLOTBA-OAHLLOKOSA-N	283.437	2.666	0	50	CFAA	
Cc1cc(C)n(Cc2ccc(-c3nc(C)no3)cc2)n1	95379511	CBMBISBDSQKXMH-UHFFFAOYSA-N	268.320	2.907	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@]2(CCOC2)C1	95392306	LFCIKBILMZBYHC-INIZCTEOSA-N	275.348	2.826	0	50	CFAA	
COc1cccc(OCCc2ccc3c(c2)NC(=O)C3)c1	91848747	BNMFXKSLBAXKRM-UHFFFAOYSA-N	283.327	2.811	0	50	CFAA	
CCN1CC[C@H](c2nc(-c3ccncc3)nn2C(C)C)C1	96148107	NARJJSDQFKDVJU-AWEZNQCLSA-N	285.395	2.730	0	50	CFAA	
CCOC(=O)c1cc(Br)c2c(c1)ncn2CC	95496104	HGJXJXOFJHGZSY-UHFFFAOYSA-N	297.152	2.995	0	50	CFAA	
Cc1ccc(-c2noc(CCC(=O)c3ccccc3)n2)nn1	91459729	DUCHWZQHFIDNIN-UHFFFAOYSA-N	294.314	2.651	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CCCOC1	247227680	XFYVAZXPHUWDRG-ZOBORPQBSA-N	251.370	2.593	0	50	CFAA	
Fc1cccc(F)c1CN1CCCC[C@H]1c1nc[nH]n1	182750522	OLGRFLRCZUADOD-ZDUSSCGKSA-N	278.306	2.810	0	50	CFAA	
Fc1cccc(COc2cnc(Br)cn2)c1	255188917	MOMUENAULRRUGW-UHFFFAOYSA-N	283.100	2.957	0	50	CFAA	
CC(=O)c1c(C)nc2c(cnn2-c2ccccc2)c1N	616589082	GDKRWOGRVZZPDU-UHFFFAOYSA-N	266.304	2.514	0	50	CFAA	
O=C(c1cc(Cc2ccccc2)no1)N1CCCC1	299763909	YUFGDUSAMOTRKR-UHFFFAOYSA-N	256.305	2.501	0	50	CFAA	
CCCO[C@H](C)C(=O)NCc1nc2cc(C)c(C)cc2[nH]1	299784979	QYGYRBHNNOSTGQ-GFCCVEGCSA-N	289.379	2.611	0	50	CFAA	
CS(C)(=O)=NC(=O)[C@@H]1C[C@H]1c1ccccc1Cl	585134561	ZCWBRGRNQJAGRU-VHSXEESVSA-N	271.769	2.698	0	50	CFAA	
O=C(NCC1(N2CCCCC2)CCCC1)C1CC=CC1	584898507	UAOPAEUPOVHYNP-UHFFFAOYSA-N	276.424	2.868	0	50	CFAA	
C[C@@H]1CCOCN1C(=O)c1ccc2cc(F)ccc2n1	1875325553	OVBPNAKVMHHEKJ-SNVBAGLBSA-N	274.295	2.582	0	50	CFAA	
Cc1ccccc1[C@@H](CN(C)C)NC(=O)[C@H]1C[C@@H]1C(F)F	1775993742	JDKSBXGHHUXFGK-MELADBBJSA-N	296.361	2.615	0	50	CFAA	
COc1cc(Br)cc(F)c1C(C)(C)O	1536053106	QBSVYZFZGDWGOZ-UHFFFAOYSA-N	263.106	2.824	0	50	CFAA	
CN(C)c1ccc(CN2CCC[C@H](C(F)(F)F)C2)cn1	584908314	CDMRKCCDCBYMCX-LBPRGKRZSA-N	287.329	2.922	0	50	CFAA	
c1ccc2c(NCC3CCN(C4CC4)CC3)ncnc2c1	277844369	JTGQCGBYZVJCRM-UHFFFAOYSA-N	282.391	2.916	0	50	CFAA	
CC1(C)CC[C@H](C(=O)NC2(C(=O)O)CC2)c2ccccc21	170066653	OHYNDIZPWLXTGM-LBPRGKRZSA-N	287.359	2.575	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CC(=O)N[C@@H](C)C2)cc(C)c1Cl	408432756	PRXKQURXPAJEQC-QWRGUYRKSA-N	294.782	2.810	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCCC[C@@H]1[C@H]1CCCC[C@@H]1O	408522143	DVKRPEQTWIBXMY-BMFZPTHFSA-N	290.407	2.869	0	50	CFAA	
CCc1nn(C)cc1NC(=O)[C@H]1CCc2ccc(OC)cc21	278239537	ZCKIGHKWTWGVOW-ZDUSSCGKSA-N	299.374	2.660	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)O)c1cccc(OC(F)(F)F)c1	191840363	OZZQPYSNQPTSCU-MRVPVSSYSA-N	291.269	2.533	0	50	CFAA	
Oc1nnc(SCc2ncc(-c3ccccc3F)o2)[nH]1	194633990	OUCWBBOLVAWQCA-UHFFFAOYSA-N	292.295	2.597	0	50	CFAA	
CCOc1ccc(OCc2nc(C3CC3)nn2C)cc1	567843324	VVYSFVLADNUKLC-UHFFFAOYSA-N	273.336	2.670	0	50	CFAA	
O[C@H](COc1cccc2ccccc12)CN1CC[C@H]2C[C@@H]2C1	661977928	MWRKALZUWUKNJS-BBWFWOEESA-N	297.398	2.921	0	50	CFAA	
N[C@H]1CCc2ccccc2N(Cc2ccccc2)C1	575518373	NYKLABBJIQNMOB-INIZCTEOSA-N	252.361	2.967	0	50	CFAA	
Cc1ccc(CSc2n[nH]c(N)n2)c(Cl)c1	235861527	PDHQZEDCQJLDML-UHFFFAOYSA-N	254.746	2.641	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)N[C@@H](C)c2ncccn2)C1(C)C	1615585730	CJMVFAPJFLUUIR-YNEHKIRRSA-N	273.380	2.892	0	50	CFAA	
Cc1nccn1CCN(C)C[C@@H](C)c1ccccc1	215837172	AGEXNNVHENSWQQ-CQSZACIVSA-N	257.381	2.927	0	50	CFAA	
CSc1ncc(CNc2nc(C)ncc2Cl)n1C	1772703242	ZVTSNIFNZAWINQ-UHFFFAOYSA-N	283.788	2.506	0	50	CFAA	
C[C@H]1C(=O)N2CCC[C@H]2CN1C/C=C/c1ccc(F)cc1	1772704733	HAVSMDGTXYRVNY-DKLCWZCQSA-N	288.366	2.534	0	50	CFAA	
C[C@H]1C[C@H](C)CN(CCOc2cccc(C=O)c2)C1	9261383	XEHJICFNDYDDQD-KBPBESRZSA-N	261.365	2.856	0	50	CFAA	in-vitro
CCn1cc([C@H](C)NCc2cccnc2N2CCCC2)cn1	658102507	YHEJQAKYUPUBBG-AWEZNQCLSA-N	299.422	2.749	0	50	CFAA	
CC(C)[C@@H]1CN(c2nccnc2OC2CCC2)CCCO1	663948418	YSOJLFNEJQJAHD-AWEZNQCLSA-N	291.395	2.659	0	50	CFAA	
CC(C)(C(N)=O)c1ccc(NC[C@H]2CCC=CO2)cc1	252506062	VXOXCBQSBHCKNH-CQSZACIVSA-N	274.364	2.554	0	50	CFAA	
Fc1cccc(F)c1CNc1cnc2[nH]ncc2c1	1658698648	NQLWNZBTCYORLJ-UHFFFAOYSA-N	260.247	2.848	0	50	CFAA	
OC1([C@H]2CCCN2Cc2c(Cl)cncc2Cl)CC1	1772812394	HUJIZRAPPWSLPO-GFCCVEGCSA-N	287.190	2.878	0	50	CFAA	
CS(=O)(=O)Nc1cccc(N[C@@H]2C[C@H]3CC[C@H]2C3)c1	250957288	SLQYTRUCWJECGF-COPLHBTASA-N	280.393	2.659	0	50	CFAA	
Cc1nc(NCCCCCO)ccc1Br	228726389	CMZCBPCHDBTAGT-UHFFFAOYSA-N	273.174	2.727	0	50	CFAA	
CC(C)[C@]1(C(=O)O)C=C[C@@H](NC(=O)OC(C)(C)C)C1	140148565	HZVIDQBUBDETLO-YGRLFVJLSA-N	269.341	2.567	0	50	CFAA	
Cc1n[nH]c(=O)nc1Nc1ccc(Cl)c(Cl)c1	114395	KSHGJVNFQOFQKX-UHFFFAOYSA-N	271.107	2.524	0	50	CFAA	
CC1(C)C[C@@]2(CCO1)NN=C(c1ccccc1)S2	291383	ISQHZLXWVWWRDZ-AWEZNQCLSA-N	262.378	2.970	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)CN1C(=O)c1ccc(F)cc1	307379	GXHDXMOSLVKYAM-CQSZACIVSA-N	283.302	2.982	0	50	CFAA	
COc1ccc(CNC(=O)[C@@H](C)Oc2ccccc2)cc1	355231	BQKWZWRCXUBEEK-CYBMUJFWSA-N	285.343	2.779	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)NCc1ccncc1	441058	TXEUTVDNIJTCPW-UHFFFAOYSA-N	260.724	2.594	0	50	CFAA	
NC(=O)C1(c2ccccc2)CCN(Cc2ccccc2)CC1	1699050	LTUVVZKXVNALKM-UHFFFAOYSA-N	294.398	2.706	0	50	CFAA	
Cc1c(I)ccnc1Cl	2384106	WHCRABJNJRAJIP-UHFFFAOYSA-N	253.470	2.648	0	50	CFAA	in-vitro
COc1ccc(NC(=S)NC(=O)c2ccoc2C)cc1	2532424	SDHRBEVQJXGKOR-UHFFFAOYSA-N	290.344	2.723	0	50	CFAA	
C[C@@H](c1ccccc1)[C@@H]1CC(=O)N(Cc2ccco2)C1=O	2848154	MKURUVKEYHSKKR-WFASDCNBSA-N	283.327	2.958	0	50	CFAA	
Cc1cccc(C)c1OCCOCCNC(C)C	2975025	PVFFZZLFEQIPMJ-UHFFFAOYSA-N	251.370	2.697	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NCCC(C)C)cc1Cl	2993342	FGRSJPFNYDDPJE-UHFFFAOYSA-N	282.771	2.749	0	50	CFAA	
CC1CCN(CC(=O)Nc2ccc(F)cc2F)CC1	3538692	YWZSWOVKFOFYNK-UHFFFAOYSA-N	268.307	2.635	0	50	CFAA	
CSc1nc(NCCO)c2sc3c(c2n1)CCCC3	6670404	IMTHDADNEAUNAQ-UHFFFAOYSA-N	295.433	2.696	0	50	CFAA	
CCc1ccc(NC(=O)NCc2ccncc2)cc1	6715759	WREULRFKPDONEO-UHFFFAOYSA-N	255.321	2.966	0	50	CFAA	
O=C(NCCc1ccccc1Cl)c1cc2ccccn2n1	8600151	DVMPXJWQMOWNHW-UHFFFAOYSA-N	299.761	2.960	0	50	CFAA	
C[C@@H]1CC[C@@H](C)N1C(=O)C(=O)Nc1ccc2[nH]ccc2c1	134287548	BLAJNPDMQMQQFP-GHMZBOCLSA-N	285.347	2.506	0	50	CFAA	
O=C(O)c1ccc2nc(-c3cccc4c3OCO4)[nH]c2c1	55306848	ZHWIEQFKMDZSBX-UHFFFAOYSA-N	282.255	2.657	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NCCO[C@@H]1CCCCO1	348471937	VWYFIAJFFFNVQW-MGPQQGTHSA-N	273.442	2.793	0	50	CFAA	
COc1ccc2nc(-c3noc(-c4ccon4)n3)ccc2c1	350637799	USGVJVXQXJMGPF-UHFFFAOYSA-N	294.270	2.948	0	50	CFAA	
Cc1ccc(C)c(CC(=O)NCc2cccnc2)c1	22531869	AEDKMPSUQQMSDY-UHFFFAOYSA-N	254.333	2.557	0	50	CFAA	
COCC(=O)Nc1cccc(-c2ccc(F)c(CO)c2)c1	67755647	GFMLVFLXFHJKQR-UHFFFAOYSA-N	289.306	2.570	0	50	CFAA	
O=C(N[C@H]1CCN2CCC[C@@H]12)c1occc1-c1ccccc1	229374135	CIMMISOHPHCQOA-HOTGVXAUSA-N	296.370	2.913	0	50	CFAA	
CCOC(=O)c1c(N)[nH]c2ccc(C(F)(F)F)cc12	1388825	ODLOCUHRNUZQRC-UHFFFAOYSA-N	272.226	2.946	0	50	CFAA	
Cc1ccc(CNC[C@@H]2CCCN2C)c(-c2cnn(C)c2)c1	282706118	QJYSHGRNMQYESU-KRWDZBQOSA-N	298.434	2.579	0	50	CFAA	
C[C@@H]1[C@H](C(=O)NCc2cccnc2)[C@@H]1c1ccccc1	362329843	JNVVJWOCUSJWRK-RCBQFDQVSA-N	266.344	2.748	0	50	CFAA	
COc1cccc([C@@H]2CCCCN2CCC(=O)O)c1	72147253	WLGSNBNZUUOKPT-AWEZNQCLSA-N	263.337	2.697	0	50	CFAA	
C[C@H](N[C@H](c1ccc(F)cc1)C1CCC1)C(=O)O	237524789	XBXHBQCLLQPWKJ-ZANVPECISA-N	251.301	2.730	0	50	CFAA	
CSCC1CCN(C(=O)c2nc(C)sc2C)CC1	216465922	HVWVKCZUDNDOIC-UHFFFAOYSA-N	284.450	2.975	0	50	CFAA	
Cc1ccc(Oc2ccc(C(=O)N3CCCC3)cc2)nn1	72446844	PRVQYDPCPWTLOE-UHFFFAOYSA-N	283.331	2.813	0	50	CFAA	
COc1cc2c(cc1OC)C(=O)[C@H](Cc1cccnc1)C2	71772321	XZGSFSKEUREBBD-CYBMUJFWSA-N	283.327	2.697	0	50	CFAA	
Cc1nc2ccc(N(C)C(=O)[C@H]3CCCOC3)cc2s1	175460820	AVBILQRQBOWKJA-NSHDSACASA-N	290.388	2.994	0	50	CFAA	
CC(C)OCC(=O)Nc1ccc(N(C)C)c(Cl)c1	49117028	ICIVUFQBHZGLPG-UHFFFAOYSA-N	270.760	2.770	0	50	CFAA	
COc1cc(S(=O)(=O)N2CCC(C)CC2)c(C)cc1C	41096839	FTLGJWQXPWNLAE-UHFFFAOYSA-N	297.420	2.733	0	50	CFAA	
Cc1cccc(C(=O)NC[C@@H]2CSCCS2)c1C	176671499	XYJBVVTYXWHPAY-GFCCVEGCSA-N	281.446	2.882	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2ccc(C(C)C)cn2)no1	289471394	HMKIPMYDEMYJFZ-UHFFFAOYSA-N	273.336	2.774	0	50	CFAA	
C#CCOc1c(Cl)cc(/C=N\O)cc1OCC	139659481	RBMKMJJGCQITFJ-ZSOIEALJSA-N	253.685	2.559	0	50	CFAA	
Cn1[nH]c(=NC(=O)[C@H]2CCc3cc(F)ccc32)cc1C1CC1	614985919	ZKQSBYBBYJYMFD-AWEZNQCLSA-N	299.349	2.527	0	50	CFAA	
COc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1C	96141588	YVUMZKYAJOBWKQ-LLVKDONJSA-N	260.293	2.558	0	50	CFAA	
Cc1ccccc1CNC(=O)CC[C@H](C)N1CCCC1	426738983	DPTIYPYRTYDXKR-HNNXBMFYSA-N	274.408	2.876	0	50	CFAA	
Cc1ccc([C@@]2(C(=O)NCCc3cn[nH]c3)CC2(C)C)cc1	426712175	PMJAMMCIKAQECM-GOSISDBHSA-N	297.402	2.745	0	50	CFAA	
Cc1noc(C)c1CNC(=O)N1CCC[C@H]1C(C)C	140222535	MYJWNVAVGMPYLC-ZDUSSCGKSA-N	265.357	2.621	0	50	CFAA	
COc1ccccc1-c1noc(CC2(O)CCCC2)n1	184360449	FPNDPQNSTZJSKW-UHFFFAOYSA-N	274.320	2.593	0	50	CFAA	
CCc1nc(CN2CC(Oc3cccc(Cl)c3)C2)no1	252502230	UNWNKOZKFOJGEC-UHFFFAOYSA-N	293.754	2.549	0	50	CFAA	
CN(CCCc1ccco1)Cc1n[nH]c2c1CCC2	252500805	TVPPHCSBFXXGCX-UHFFFAOYSA-N	259.353	2.556	0	50	CFAA	
CCOCC1(CNC(=O)[C@@H](OC)c2ccccc2)CCC1	534579741	MHRQTMUEYSCQJD-HNNXBMFYSA-N	291.391	2.697	0	50	CFAA	
Nc1ccc2c(c1)C(=O)N(CC1COC1)c1ccccc1O2	821864284	TWQQLXFYDRNUKI-UHFFFAOYSA-N	296.326	2.668	0	50	CFAA	
CC(C)c1cc(CN2CC[C@]3(C(=O)O)CCCC[C@H]23)[nH]n1	1875297740	CAGKXDMEXIYHCD-GOEBONIOSA-N	291.395	2.752	0	50	CFAA	
Cc1cc(N2CCC[C@@H](CNC(=O)c3ccoc3)C2)ccn1	952967366	KKWDDNYVUFWDEG-AWEZNQCLSA-N	299.374	2.629	0	50	CFAA	
CCCn1c(C)nc2cc(NC(=O)[C@@H]3CCCO3)ccc21	952971344	DFCLAOLZGLXBAI-HNNXBMFYSA-N	287.363	2.872	0	50	CFAA	
COc1ccc(F)c(CN2C[C@H](C(=O)O)[C@@H](C(C)C)C2)c1	1565510468	VZYUQIYEXGZIRH-KGLIPLIRSA-N	295.354	2.623	0	50	CFAA	
COC(=O)c1cc(F)cc(-c2cncc(OC)c2)c1	85210150	CNDQUTPDFLBMTF-UHFFFAOYSA-N	261.252	2.683	0	50	CFAA	in-vitro
CC[C@@]1(C(=O)OC)CCCN(C(=O)OC(C)(C)C)C1	90513041	HZCODVOTFNOVHS-CQSZACIVSA-N	271.357	2.587	0	50	CFAA	in-vitro
CCc1noc(C)c1COc1cccc2c1OCCO2	273986450	RBCYUEHQNVCKOF-UHFFFAOYSA-N	275.304	2.896	0	50	CFAA	
O=C(Nc1ccc(O)nn1)c1cccc(-c2ccoc2)c1	170607541	JGLLKPNSNCYVMD-UHFFFAOYSA-N	281.271	2.695	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)Cc2ccncc2)c1	170610949	IFSSOXGFXQXKIL-UHFFFAOYSA-N	261.346	2.672	0	50	CFAA	
CC(C)n1ccc(NC(=O)Nc2cc([C@H]3C[C@@H]3C)n[nH]2)n1	280837866	VXPJRXNPYABIAJ-UWVGGRQHSA-N	288.355	2.955	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N[C@@H]2CCn3cncc32)CC(C)(C)C1	585122581	CJVAGQDYXYGCNC-JHJVBQTASA-N	275.396	2.907	0	50	CFAA	
FC(F)COCCN1CCS[C@H]2CCCC[C@@H]21	189533398	DFNTVXLDZGQFEA-QWRGUYRKSA-N	265.369	2.628	0	50	CFAA	
NC(=O)c1cc(NC(=O)[C@@H]2C[C@@H]2C2CCCC2)ccc1F	649602577	FCMABIZJXIPPKY-VXGBXAGGSA-N	290.338	2.689	0	50	CFAA	
Cc1cnc(CNc2cccc(NC(=O)C3CC3)c2)[nH]1	657321177	PITMGHVOAPSEOH-UHFFFAOYSA-N	270.336	2.679	0	50	CFAA	
CC[C@@H](C(=O)N(C)CCc1scnc1C)n1cccc1	1506431229	GLUDAARMKGBFCA-ZDUSSCGKSA-N	291.420	2.905	0	50	CFAA	
c1ccc(N2CC[C@H](N3CCN(CC4CCC4)CC3)C2)cc1	1506430251	YIVIYJWPAWOETN-IBGZPJMESA-N	299.462	2.683	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1ccc(C)nc1O	1506415530	PAYFGIVHKFOEIP-CQSZACIVSA-N	285.347	2.714	0	50	CFAA	
Cc1nc(N2CCCC2)nc(N(C)Cc2ccccn2)c1C	1529179377	XEDBVURXNIHRBS-UHFFFAOYSA-N	297.406	2.725	0	50	CFAA	
CCc1ccnc(NC(=O)c2c(C)cc(C)nc2O)c1	1875246127	IRBGXYZVPCKRAH-UHFFFAOYSA-N	271.320	2.614	0	50	CFAA	
CCCN1CCC(NCCc2ccccc2OC)CC1	761383	YIOFMJAQYKCYRI-UHFFFAOYSA-N	276.424	2.702	0	50	CFAA	
Cc1onc(C(=O)O)c1COc1ccc(Cl)cc1	9355847	FZBWKLODACXLGY-UHFFFAOYSA-N	267.668	2.914	0	50	CFAA	in-vitro
Nc1cccc(Oc2ncc(Br)cn2)c1	1497350	FPUBXWSYDNKOQY-UHFFFAOYSA-N	266.098	2.614	0	50	CFAA	in-vitro
c1csc([C@H]2CCCN2Cc2cscn2)n1	215763522	CFDBSILZCZBTJA-SNVBAGLBSA-N	251.380	2.937	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C(=O)O)cs1	5950414	DPLVJSMBNOUIIM-VIFPVBQESA-N	298.364	2.913	0	50	CFAA	
Nc1ccc2c(c1)CCCN2C(=O)c1cccs1	11847698	XIMYGKBPDPDMOX-UHFFFAOYSA-N	258.346	2.923	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)NCCCN1CCCCC1	13648426	GUSXNSDQTMDMTO-UHFFFAOYSA-N	294.826	2.875	0	50	CFAA	
Cc1ccc(CNCc2ccc(OCCO)cc2)cc1	13731086	PSFCOXXQINAART-UHFFFAOYSA-N	271.360	2.656	0	50	CFAA	
COc1ccc(/C=C2/SC(=S)N=C2O)cc1O	15933444	PCTZLDOIVAVMME-WEVVVXLNSA-N	267.331	2.730	0	50	CFAA	
CCCCn1nc([C@@H](C)O)nc1-c1nc2ccccn2c1C	1857670261	DPLJYXUPPIUQAG-GFCCVEGCSA-N	299.378	2.755	0	50	CFAA	
O=C(NCC1(CO)CCCC1)c1cnc2ccccc2c1	314072712	UVODVDXCHWGTJM-UHFFFAOYSA-N	284.359	2.517	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)C[C@H](C)n2cccn2)C1	424672345	YQDKCEBWWZYXHP-KBPBESRZSA-N	295.452	2.968	0	50	CFAA	
Cc1ccc2nc(C)cc(OC[C@@H]3COCCO3)c2c1	902693325	SIPRFEFJPRXUNV-ZDUSSCGKSA-N	273.332	2.646	0	50	CFAA	
O=C(Nc1ccccc1)N1CCC[C@@H](n2ccnn2)CC1	902991093	WCLOAUQXYOCGEK-CQSZACIVSA-N	285.351	2.537	0	50	CFAA	
COc1ccc(CN2CCOC[C@@H]2C(F)(F)F)cc1C	930120546	GICUAFHLALDVMU-CYBMUJFWSA-N	289.297	2.767	0	50	CFAA	
C[C@@H](C1CC1)N(Cc1ccccc1)C[C@@H](O)Cn1cccn1	229244781	ILXBEWDZUNQOCC-MAUKXSAKSA-N	299.418	2.545	0	50	CFAA	
O=C(O)[C@H]1CC[C@@H](C(=O)NCc2ccc(F)c(Cl)c2)C1	236443873	BFXGSHSWBHPNEO-ZJUUUORDSA-N	299.729	2.596	0	50	CFAA	
O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1	2501692	INMOOWHUBVPCQB-UHFFFAOYSA-N	284.344	2.689	0	50	CFAA	
Cc1c(C=O)c2ccccc2n1CC(=O)N1CCCCC1	309477	OAPJZDXQRNRZFN-UHFFFAOYSA-N	284.359	2.775	0	50	CFAA	
Cc1cccc2c1NC(=O)[C@@]2(O)c1c[nH]c2ccccc12	565273	OMGAYSVXTUMBNT-KRWDZBQOSA-N	278.311	2.664	0	50	CFAA	biogenic
Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)O	2243813	DCXMMNGTUXDRND-UHFFFAOYSA-N	261.302	2.752	0	50	CFAA	
O=C1C(=O)N(CCCc2ccccc2)c2ccccc21	2983461	YDZPVQACTLRICO-UHFFFAOYSA-N	265.312	2.849	0	50	CFAA	
O=C1CSC(=O)N1CNc1cccc2ccccc12	3880739	QSTOKVFRQQCYJY-UHFFFAOYSA-N	272.329	2.905	0	50	CFAA	
Cn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1	1002128	WFBLDQJEWDEFMW-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
CC1(CC(=O)N2CCN(CCc3cccs3)CC2)CC1	345763486	CONQUEIOGAKRAJ-UHFFFAOYSA-N	292.448	2.625	0	50	CFAA	
CCc1cc(C(=O)N[C@@H](c2ncccc2C)C(C)C)[nH]n1	115406315	KAOVZEGJRWGGCQ-CQSZACIVSA-N	286.379	2.803	0	50	CFAA	
C[C@@H](CCO)NCc1ccc(Cl)c(Br)c1	137141577	SQGJFRVQVVWMLP-QMMMGPOBSA-N	292.604	2.963	0	50	CFAA	
O=C(C=C1CCSCC1)Nc1ccc(O)cc1F	119494518	SEFNCLVMJDYEFW-UHFFFAOYSA-N	267.325	2.923	0	50	CFAA	
CCN(Cc1ccc(CO)o1)Cc1ccccc1F	65410158	UOESQCKCQULQDM-UHFFFAOYSA-N	263.312	2.933	0	50	CFAA	
Cc1noc(C)c1CN[C@H](C)CN1CCc2ccccc2C1	67955227	YKBLLWFDODZXSQ-CYBMUJFWSA-N	299.418	2.828	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1cccs1	80421	KDIUXLDOFBPLPL-UHFFFAOYSA-N	267.331	2.849	0	50	CFAA	
CCOC(=O)CC(=O)Cc1cccc(Br)c1	36532561	PTEIZCXDAQSZOA-UHFFFAOYSA-N	285.137	2.514	0	50	CFAA	
O=C(CCc1ccccc1)NOCCc1ccccc1	34172649	XBLCAFMFXJNMIA-UHFFFAOYSA-N	269.344	2.910	0	50	CFAA	
C[C@@H](Oc1ccc(CN2CCC(F)(F)CC2)cc1)C(=O)O	216337999	RUIHUSKMTIWSTD-LLVKDONJSA-N	299.317	2.770	0	50	CFAA	
O=C(Nc1ccc(O[C@@H]2CCOC2)cc1)C1CCCC1	156186708	SIGSDMAJAPMXDE-OAHLLOKOSA-N	275.348	2.983	0	50	CFAA	
Cc1cccnc1C[C@H](C)N(C)Cc1cccc2nonc12	215224045	SMWNDMDSQMAZOT-ZDUSSCGKSA-N	296.374	2.989	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCC[C@@H]1Cn1cncn1	369393177	WGACWWNUVWYIBC-IUYQLWOBSA-N	282.391	2.846	0	50	CFAA	
CCN(CC)C(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C	35257846	GPIYNIIGEQRUFX-NSHDSACASA-N	284.359	2.601	0	50	CFAA	
CCOc1ccccc1[C@@H]1CC(=O)Nc2[nH]nc(C)c21	35476211	CBQLDGMMMBKLPW-NSHDSACASA-N	271.320	2.591	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN1C(=O)c1ccnn1C	36620675	UZFYIGPVJFDTSJ-CQSZACIVSA-N	269.348	2.706	0	50	CFAA	
O=C(N[C@@H](Cc1ccccc1)C1CCCC1)[C@H]1CCNC1	157165444	FKKLKZDQRSPIDL-IRXDYDNUSA-N	286.419	2.514	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CC[C@H](n2cc3ccccc3n2)C1	378587226	GVJFZKJFXCKTIW-AWEZNQCLSA-N	294.358	2.760	0	50	CFAA	
C[C@H]1CCCN1C(=O)c1cn(C)c2ccc(F)cc12	335291126	LQJVNJUXHCYUBY-JTQLQIEISA-N	260.312	2.942	0	50	CFAA	
O=C([C@@H]1CC12CC2)N(Cc1ccc(O)cc1)C1CC1	215365269	PWDVBOHIKMDXOF-AWEZNQCLSA-N	257.333	2.683	0	50	CFAA	
CC[C@@H](NC(=O)CSCC1CC1)c1ccncc1	223316947	PVJSRIZWJLTEEN-CYBMUJFWSA-N	264.394	2.792	0	50	CFAA	
Cn1nccc1[C@@H]1CCCCN1Cc1ccc(C(=O)O)cc1	263578397	SPWVEVFOSRHZHG-INIZCTEOSA-N	299.374	2.846	0	50	CFAA	
CCc1noc([C@H](C)NC(=O)c2cccc3cccnc23)n1	220059939	KEAFJGAVWGNOGF-JTQLQIEISA-N	296.330	2.671	0	50	CFAA	
CCn1cc(CN(C)Cc2cc(OC)ccc2F)c(C)n1	426399021	KTJANLLZNCRMKN-UHFFFAOYSA-N	291.370	2.991	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2cc(C)ccc2C)C[C@@H]1N	92077699	YFHGWMKVBXGGPM-ZFWWWQNUSA-N	260.381	2.503	0	50	CFAA	
O=C1OCCN1Cc1cc(F)cc(C(F)(F)F)c1	95517261	ACWZJYHJUSNTNW-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
FC(F)(F)c1ccc2nc(Br)nn2c1	96029255	QZPXMFWTBIRKJT-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	
C[C@@H]1CCC[C@H](C(=O)N2CCS[C@H]3COCC[C@H]32)C1	246939635	LLKBPBMAZNSEQF-RQJABVFESA-N	283.437	2.546	0	50	CFAA	
CCc1ccc(NC(=O)CCN2CCC[C@@H](OC)C2)cc1	252484347	FUPXZEBKPTVAOF-MRXNPFEDSA-N	290.407	2.688	0	50	CFAA	
C[C@@H](Cn1cncn1)NC1(Cc2ccc(Cl)cc2)CC1	534662644	DCHGWMGNCBPYOK-LBPRGKRZSA-N	290.798	2.685	0	50	CFAA	
CCc1nc(C)c(CNC(=O)N2CC=C[C@H]2CC)s1	822699227	FTTJIIBOTBMBFQ-LLVKDONJSA-N	279.409	2.874	0	50	CFAA	
CC[C@@H](C)Cc1nc(CO)n(CCc2ccccc2)n1	822620055	WGVGQTULKKUCDE-CYBMUJFWSA-N	273.380	2.602	0	50	CFAA	
Cn1cccc1CCC(=O)N1CCO[C@@H](c2ccccc2)C1	584903029	JDYQKBJKINTFJZ-QGZVFWFLSA-N	298.386	2.558	0	50	CFAA	
CCOC(C)(C)C(=O)NCc1nc2cc(C)c(C)cc2[nH]1	584899025	VKLNKYBFYVLISX-UHFFFAOYSA-N	289.379	2.611	0	50	CFAA	
CC[C@H](NC(=O)CCc1c(C)noc1C)c1ncc(C)[nH]1	670443488	CTEZSQNVVVGTEP-ZDUSSCGKSA-N	290.367	2.523	0	50	CFAA	
COC(=O)c1ccnc(N2CCCC[C@H]2CC2CCC2)n1	1548519293	XDVDNBRVUSUIJC-ZDUSSCGKSA-N	289.379	2.812	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc21)c1cnc2c(c1)CCOC2	1875300671	NGYMMTTVFVDSCK-MRXNPFEDSA-N	294.354	2.572	0	50	CFAA	
Cc1cc(CNC(=O)c2cnc3c(c2)CCCC3)co1	1875298500	CNKVEQBOBBURLO-UHFFFAOYSA-N	270.332	2.792	0	50	CFAA	
COc1ccnc(NCCCn2ccc3ccccc32)n1	952866802	DSZCMEMRQFTDPR-UHFFFAOYSA-N	282.347	2.942	0	50	CFAA	
CC[C@@H](C(=O)NCc1ccc(C)cc1C)N(C)CC	952964177	MZHNGNHFPPRGCH-HNNXBMFYSA-N	262.397	2.650	0	50	CFAA	
CC(=O)N1CC[C@@H](c2nc(-c3c(C)noc3C)cs2)C1	887281293	UUQORROGOLHNMA-LLVKDONJSA-N	291.376	2.751	0	50	CFAA	
C=CC(=O)N1CCC(OCc2ccccc2F)CC1	1335287458	MPGHYLBLJIYOBP-UHFFFAOYSA-N	263.312	2.519	0	50	CFAA	
c1cc2c(cc1OCc1cc(C3CC3)no1)CCNCC2	899588588	WRRHOCUTIWXWAE-UHFFFAOYSA-N	284.359	2.819	0	50	CFAA	
COC(=O)c1cc(Br)cc2cccnc12	95929577	NZRRZMBXOBYOAD-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	in-vitro
c1ccc2c(c1)CCC[C@H]2CNc1ncnc2[nH]ncc12	301056528	AOXWRPLONDZJHA-LBPRGKRZSA-N	279.347	2.885	0	50	CFAA	
CC[C@]1(CO)CCCN(C(=O)Nc2cc(C(C)C)on2)C1	275217757	KPBVWLFXUQTMKD-HNNXBMFYSA-N	295.383	2.814	0	50	CFAA	
CCN(CC)c1ccc(S(=O)(=O)C(F)(F)F)cc1	465970	NOZBCWVNFLUKIF-UHFFFAOYSA-N	281.299	2.826	0	50	CFAA	
CCC1(CNC(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1	170654354	FLHGGVXNXARRIN-UHFFFAOYSA-N	284.359	2.965	0	50	CFAA	
Cc1ccc(C(=O)N(C)c2ccc3c(c2)CCO3)cc1N	170677916	DTNRSIOFTBDKIN-UHFFFAOYSA-N	282.343	2.789	0	50	CFAA	
O=C(OCc1nc2ccc(Cl)nc2[nH]1)c1ccccc1	170609417	INHCBDOTBMUESM-UHFFFAOYSA-N	287.706	2.968	0	50	CFAA	
CCC(C)(C)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1	193020211	NQYIVDUMDZPGIH-UHFFFAOYSA-N	289.375	2.855	0	50	CFAA	
CC(C)[C@H](CCO)NC(=O)c1ccccc1-c1ccncc1	585129417	IWXLUFYKFNGPNW-KRWDZBQOSA-N	298.386	2.885	0	50	CFAA	
Cc1cc(COCC(=O)N2[C@H]3CC[C@H]2c2ccccc23)no1	1615589918	GXXSOMKDUWBBHB-HOTGVXAUSA-N	298.342	2.918	0	50	CFAA	
COCc1cc(CN[C@@H](C)c2cocn2)ccc1F	1615587493	FCQXKSOBBUDAGG-JTQLQIEISA-N	264.300	2.811	0	50	CFAA	
Cc1nc(-c2cncc(C(F)F)c2)sc1CO	1616035157	SNUJZLUXXCGUFN-UHFFFAOYSA-N	256.277	2.943	0	50	CFAA	
C[C@H](C(=O)c1ccc(O)cc1O)c1ccc(O)cc1	5735437	JDJPNKPFDDUBFV-VIFPVBQESA-N	258.273	2.790	0	50	CFAA	endogenous,in-man
CC(C)NC(=O)C1CCN(CC2CCCCC2)CC1	12382580	XYYZNDDMLQGDHD-UHFFFAOYSA-N	266.429	2.803	0	50	CFAA	
Cc1c(S(=O)(=O)NC2(C)CC2)oc2ccc(F)cc12	1857528066	VHHLEOALHZZOSS-UHFFFAOYSA-N	283.324	2.711	0	50	CFAA	
C[C@H](Cc1ccsc1)n1cnc2cc[nH]c2c1=O	1857708176	JGDIPJDNPMKMRA-SECBINFHSA-N	259.334	2.590	0	50	CFAA	
Cc1cc(-c2ccc([C@@H]3CNC(=O)C3)cc2)cn2ccnc12	1875249993	PZASZCZSFVLOJA-HNNXBMFYSA-N	291.354	2.913	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N[C@H]1CC[C@@H](C(=O)O)C1	222175359	LXSMYALIXYHTBQ-MCIONIFRSA-N	289.375	2.858	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N(C[C@H](C)C(=O)O)C2CC2)c1	237443083	PVRMGJYJQMCTIY-ZDUSSCGKSA-N	289.375	2.558	0	50	CFAA	
c1cc(-c2cnc3c[nH]nc3c2)ccc1O[C@H]1CCOC1	904752557	FDLFAZHREGZWDP-AWEZNQCLSA-N	281.315	2.793	0	50	CFAA	
C[C@@]1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1	1704307993	BIDFHGXLOAAZJV-MRXNPFEDSA-N	275.392	2.583	0	50	CFAA	
c1cc(NC2CC2)nc(-c2cc[nH]c3nccc2-3)n1	1240410298	OMGXWYFFQLOXMG-UHFFFAOYSA-N	251.293	2.546	0	50	CFAA	
O=C(Nc1ccnc(N2CCCCC2)c1)N1CCCC1	934065907	CLFPVUPTTVWJNB-UHFFFAOYSA-N	274.368	2.700	0	50	CFAA	
COc1ccc(OC)c([C@@H](C)NC(=O)c2ccco2)c1	306632	DQZFUDRTAQNLPY-SNVBAGLBSA-N	275.304	2.788	0	50	CFAA	
Cc1nn(-c2ccccc2)c(C)c1-c1ccnc(N)n1	20782411	HWPQMIRHBXNXRQ-UHFFFAOYSA-N	265.320	2.528	0	50	CFAA	
Cc1csc(CN(C)Cc2csc(C)n2)n1	76731815	BMCPUERDDFEAOY-UHFFFAOYSA-N	253.396	2.848	0	50	CFAA	
O=C(NCCc1ccccc1)c1nc(-c2cccs2)no1	1426606	VHLPKIIQMAZUSR-UHFFFAOYSA-N	299.355	2.771	0	50	CFAA	
Cc1cc(CC(=O)O)c2oc(-c3ccoc3)cc(=O)c2c1	335100	MNVYUEDZETZIJA-UHFFFAOYSA-N	284.267	2.989	0	50	CFAA	
O=C(NC1CC1)[C@H]1CCCN1c1ccnc2cc(F)ccc12	134895543	SWEPCXXBZXUMPC-MRXNPFEDSA-N	299.349	2.621	0	50	CFAA	
CC[C@@H](C)[C@H](Nc1ncnc2ccccc12)C(=O)O	132669	BRVOHIWIBWLVIE-SKDRFNHKSA-N	259.309	2.541	0	50	CFAA	
CC1(C)OC(=O)C(=C2C3CC4CC(C3)CC2C4)C(=O)O1	134566	SIYYOHROEIZBBC-UHFFFAOYSA-N	276.332	2.575	0	50	CFAA	
COC(=O)c1oc2ccc(Br)cc2c1N	488408	OVAAPYPWGNIIPF-UHFFFAOYSA-N	270.082	2.564	0	50	CFAA	biogenic
Cc1ccnc(SCC(=O)N2CCCc3ccccc32)n1	904077	QUXIMPFRHODEGZ-UHFFFAOYSA-N	299.399	2.857	0	50	CFAA	
Cc1ccc(NC(=O)[C@]2(C)CC2(Cl)Cl)nc1	2998949	JNJHDLXJPRQIIA-JTQLQIEISA-N	259.136	2.912	0	50	CFAA	
COc1ccc(Br)cc1[C@@H]1CCCN1	2582602	MISWUQUOGCFJPF-JTQLQIEISA-N	256.143	2.882	0	50	CFAA	
CCC[C@@H](C)c1nnc(NC(=O)[C@H]2CCCO2)s1	2865505	PPFDYGCPZJMAMV-RKDXNWHRSA-N	269.370	2.559	0	50	CFAA	
CCCOc1ccc(CC(=O)N[C@H](C)CC)cc1OC	2867307	KJOSFPHJMBGHFY-GFCCVEGCSA-N	279.380	2.941	0	50	CFAA	
COC(=O)/C=C(\Oc1ccccc1)C1(O)CCCCC1	4823379	QVIBQBZKOMPIIN-OWBHPGMISA-N	276.332	2.818	0	50	CFAA	
CC(C)C(=O)N[C@H](C)c1nc(-c2ccccc2)no1	4998432	NBEIWTXEULEBMD-SNVBAGLBSA-N	259.309	2.570	0	50	CFAA	
CCCn1nnnc1NCc1ccc(-c2ccccc2)o1	4943009	APSBBYIHOAJJTH-UHFFFAOYSA-N	283.335	2.955	0	50	CFAA	
O=C(O)CCC(=O)Nc1cc(C(F)(F)F)ccc1F	6731242	LVXLNWRLLVZZEU-UHFFFAOYSA-N	279.189	2.648	0	50	CFAA	
O=C(NC(=S)NCc1ccccc1Cl)c1ccco1	9260017	SLSOUKRMHJVHQE-UHFFFAOYSA-N	294.763	2.738	0	50	CFAA	
O=S(=O)(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1	101209007	YBPCQWFNLIMSAP-KWBADKCTSA-N	285.796	2.807	0	50	CFAA	
CN1CCN(CCCCSc2ccccc2)CC1	20652598	RRUBZPYVEDMNHN-UHFFFAOYSA-N	264.438	2.806	0	50	CFAA	
COC(CN1C[C@H](c2cc(C)ccc2C)OC[C@H]1C)OC	136774165	JOKFSXPBHNEGLX-GDBMZVCRSA-N	293.407	2.684	0	50	CFAA	
O=C(NC1CC=CC1)c1ccc([C@@H]2CCCN2)s1	23619750	CKESQJOZDIRYSD-NSHDSACASA-N	262.378	2.621	0	50	CFAA	
CC(C)(C)OC(=O)C(C)(C)CCNC(=O)c1cccnc1	424941260	HPTWEFRGSLOLCY-UHFFFAOYSA-N	292.379	2.569	0	50	CFAA	
CC[C@@H](c1nc(C(C)C)nn1-c1ccccn1)n1cccn1	65383693	XDTNQBKTFPKOHE-ZDUSSCGKSA-N	296.378	2.982	0	50	CFAA	
C[C@H]1CCC[C@@H](CC(=O)Nc2cccc(-n3cnnn3)c2)C1	355920782	HLBDEJHINLFOQJ-QWHCGFSZSA-N	299.378	2.817	0	50	CFAA	
O=C(NCc1ccc(F)cc1)c1cc(C(=O)C2CC2)c[nH]1	1404049	VWCQZAVDHWNPMF-UHFFFAOYSA-N	286.306	2.677	0	50	CFAA	
CCc1cc(NCc2cc(C)[nH]n2)n2nc(C)c(C)c2n1	72427394	LQCJDKXUQCXNJI-UHFFFAOYSA-N	284.367	2.552	0	50	CFAA	
Oc1ccc2c(c1)[C@@H]1CCCCC[C@@]1(N1CCOCC1)O2	71772734	RHAXJJRCYIQPBO-DOTOQJQBSA-N	289.375	2.861	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@@H]2C1	71751936	KPFALHVOPWZAPJ-KGLIPLIRSA-N	256.349	2.818	0	50	CFAA	
Cc1cccc(NC2CCN(C(=O)C3CCCC3)CC2)n1	369459158	URHVAPWVYFNMOC-UHFFFAOYSA-N	287.407	2.983	0	50	CFAA	
CC(C)(C)C[C@H]1CCN(C(=O)Nc2ccnnc2)C1	333696474	CSEPDFJMSYXLIH-LLVKDONJSA-N	262.357	2.767	0	50	CFAA	
COCc1ccc(CNC(=O)N2C[C@H]3CCC[C@@H]3C2)cc1	157260456	SOGREGAZEPSTMQ-HZPDHXFCSA-N	288.391	2.775	0	50	CFAA	
COCc1ccc(CNC(=O)N2C[C@@H]3CCC[C@H]3C2)cc1	157260586	SOGREGAZEPSTMQ-HOTGVXAUSA-N	288.391	2.775	0	50	CFAA	
Cc1occc1C(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1	334226038	ZFOGHRCHIDSDCG-ZFWWWQNUSA-N	289.306	2.675	0	50	CFAA	
COc1cccc([C@H]2C[C@H](NCc3cn(C)nc3C)C2)c1	449616945	FQHOQJWRNHYTEY-KOMQPUFPSA-N	285.391	2.773	0	50	CFAA	
Cc1cc(CNC(=O)[C@H]2COc3ccccc3C2)cc(C)n1	335071355	CGCVFFPHJVBMIA-MRXNPFEDSA-N	296.370	2.566	0	50	CFAA	
O=c1[nH]c2cc(C(F)(F)F)ccc2n1Cc1ccco1	36559123	XVUGAXNKDJROPB-UHFFFAOYSA-N	282.221	2.990	0	50	CFAA	
CSCC(=O)NC[C@@]1(c2ccccc2)CC1(C)C	219456458	IHFVFWKKGYDPPT-OAHLLOKOSA-N	263.406	2.834	0	50	CFAA	
CCCC(=O)N[C@@H]1CCCN(C[C@H]2CC[C@@H](C)C2)C1	241965524	UTMUREGGWMXHBR-QLFBSQMISA-N	266.429	2.803	0	50	CFAA	
CCc1nc(C)c(C(=O)NC[C@@H](C)c2nc(C)cs2)o1	293395283	FBIRBPLTGPXRQB-MRVPVSSYSA-N	293.392	2.844	0	50	CFAA	
CN1CCc2nc3sc(-c4ccncc4)c(N)c3cc2C1	95405725	PUODAHWUSZNZCI-UHFFFAOYSA-N	296.399	2.928	0	50	CFAA	
COc1ccc(-c2n[nH]c(SC)n2)c2cccnc12	96166024	GFHPYGFYTWASLY-UHFFFAOYSA-N	272.333	2.750	0	50	CFAA	
O=C(Cc1cccs1)NCc1nc2c(s1)CCCC2	338389125	XUKRDIWQIPJBRZ-UHFFFAOYSA-N	292.429	2.942	0	50	CFAA	
CCCN1CCC[C@H](CNc2ncc(CC)cn2)C1	95368031	PXFILULMWDLJIJ-CQSZACIVSA-N	262.401	2.573	0	50	CFAA	
CC(C)c1cccc(OCC(=O)N2CC[C@H](N)C[C@H]2C)c1	236795080	DNWGXADNNGRNIF-HIFRSBDPSA-N	290.407	2.527	0	50	CFAA	
CC(C)(C)c1nc(CN2CCC[C@@H](c3ccncc3)C2)n[nH]1	295973380	NRGOJGKQHCSMBS-CQSZACIVSA-N	299.422	2.877	0	50	CFAA	
O=C(N[C@H]1C[C@H]2CC[C@H]1O2)N[C@@H]1CCC[C@H](C2CC2)C1	253618454	BAKOGRLBMRCYIU-VYDRJRHOSA-N	278.396	2.574	0	50	CFAA	
CC(=O)N1CC[C@H](N[C@H](C)c2ccccc2)[C@H](C)C1	607977430	PMEDLDJLQKXDRO-IOASZLSFSA-N	260.381	2.594	0	50	CFAA	
CCOCC(C)(C)NC(=O)N(C)[C@@H](C)c1cccnc1	534653767	RFLGSSNNLQMRRO-LBPRGKRZSA-N	279.384	2.599	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1cnc(C)c(C)c1	584894436	VLQCSRJPEFKHKH-LBPRGKRZSA-N	250.386	2.992	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)CCc2n[nH]c(C)c2C)cs1	584901080	OGNYKCLJUIBQQE-SNVBAGLBSA-N	292.408	2.601	0	50	CFAA	
COCc1nc(CCSC)n(Cc2ccccc2C)n1	670434955	JIAKEUCOPLXRHT-UHFFFAOYSA-N	291.420	2.687	0	50	CFAA	
CC1(C)CC(NCc2ccc3nc[nH]c3c2)CC(C)(C)N1	590880807	ITPIJXZHVKUNAJ-UHFFFAOYSA-N	286.423	2.962	0	50	CFAA	
COc1ccc(-c2ncn(C)n2)cc1C(F)(F)F	630499400	FUZPUFVQDPJALG-UHFFFAOYSA-N	257.215	2.510	0	50	CFAA	
C[C@@H](N)[C@@H](OC(=O)c1ccccc1)c1ccccc1	166131842	ATNVSPSPUIUUPC-IUODEOHRSA-N	255.317	2.932	0	50	CFAA	
CC(C)c1ccc(CC(=O)NC[C@@]23COC[C@@H]2C3)cc1	1875309210	YHOATLITGFZNJK-RDJZCZTQSA-N	273.376	2.505	0	50	CFAA	
Cc1ccc(CCCN2CCCC[C@H]2[C@H](C)CO)cn1	952883566	NPTKVOPBYQPASJ-PBHICJAKSA-N	276.424	2.806	0	50	CFAA	
Oc1ccc2c(c1)CCN(Cc1cnn(C3CCC3)c1)CC2	891847093	MAZMBSRZTDMRMW-UHFFFAOYSA-N	297.402	2.915	0	50	CFAA	
CC1=CC[C@@H](N2CC(OCc3nc(C4CC4)no3)C2)CC1	888078328	JXSWTJFYOKVRAX-CYBMUJFWSA-N	289.379	2.647	0	50	CFAA	
CNC(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1	16650893	XHTFSYIGTGHZRN-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
CCOc1cc(N2CCC[C@@H]2c2csc(C)n2)ncn1	274973935	AHRRQKCYOBIICD-GFCCVEGCSA-N	290.392	2.982	0	50	CFAA	
CC1(C)CCC[C@@H]1NCC(=O)NCc1cccs1	170607210	DYBVPFPKKBRJQX-LBPRGKRZSA-N	266.410	2.533	0	50	CFAA	
Cc1cnccc1CNC(=O)c1ccc2c(c1O)CCCC2	187434117	MRWKWZLXFHBRJS-UHFFFAOYSA-N	296.370	2.904	0	50	CFAA	
CCCOc1cc(C)ccc1NC(=O)CCC1CNC1	636440584	RRRLSQPFRBAUJE-UHFFFAOYSA-N	276.380	2.722	0	50	CFAA	
Fc1cccc(OCCN2CCC[C@@H](c3ccn[nH]3)C2)c1	194000577	ZRWAGZXRTFPXTB-CYBMUJFWSA-N	289.354	2.807	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N[C@@H]1C[C@H](C(=O)O)c2ccccc21	653328797	NEQDJHDQXGIEFP-BYCMXARLSA-N	285.343	2.772	0	50	CFAA	
O=C(NCc1ccco1)Nc1ncccc1OC(F)F	195567079	NOMYZEMGSFFING-UHFFFAOYSA-N	283.234	2.598	0	50	CFAA	
C[C@@H](NCc1noc2c1CCCC2)[C@@H]1CCCCO1	585136531	JQOAHWLBYYBEFP-RISCZKNCSA-N	264.369	2.601	0	50	CFAA	
COc1cccc(OCCN(C)[C@H](C)CN(C)C(C)C)c1	1506397728	GUHBIXQERMXPHB-OAHLLOKOSA-N	294.439	2.735	0	50	CFAA	
CCc1nccn1CCC(=O)Nc1cccnc1SC	1875249968	NYAZWTKJMQSHGI-UHFFFAOYSA-N	290.392	2.591	0	50	CFAA	
Cc1cncnc1/C=C/c1c2c(nn1C)CCCC2	1616037950	JANLVPDWFOEKSR-BQYQJAHWSA-N	254.337	2.568	0	50	CFAA	
CC1(S(=O)(=O)N2CCC[C@H](c3ccncc3)CC2)CC1	1616037739	FDQVMEKFIZYIOO-ZDUSSCGKSA-N	294.420	2.533	0	50	CFAA	
CCO[C@@H](C)c1nccn1Cc1ccc2nccnc2c1	1613645649	NTRUBWFXIQEHBL-LBPRGKRZSA-N	282.347	2.972	0	50	CFAA	
c1cnn(CCc2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)c1	1775982880	ZKKKFGQQBLNOSH-FEPKRQSRSA-N	283.379	2.566	0	50	CFAA	
O=C(c1ccc(CN2CCCC2)cc1)N1CCCC1	13682741	LDDNVRRKTNEOMT-UHFFFAOYSA-N	258.365	2.518	0	50	CFAA	
CC[C@H](C)Sc1nnc(NC(=O)[C@@H]2CCCO2)s1	16527187	WJJBCTYJWGTSFL-YUMQZZPRSA-N	287.410	2.546	0	50	CFAA	
CCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O	2559777	MSOLGAJLRIINNF-UHFFFAOYSA-N	289.331	2.816	0	50	CFAA	in-vitro
C[C@@H]1C[C@@H](C)CN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1	16489645	ZUFUTARQUUMMLA-YQPCPPDFSA-N	293.407	2.613	0	50	CFAA	
COc1cnccc1CNC(=O)[C@H]1C[C@@H]1c1ccccc1	572854763	MXEYRKDRNYJIRB-CABCVRRESA-N	282.343	2.510	0	50	CFAA	
COC(=O)c1c(NC(=O)C2CCC2)sc2c1CCC2	355684	ORJMVMOXONCDRI-UHFFFAOYSA-N	279.361	2.762	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)O)CN(c2cc(C(F)(F)F)ccn2)C1	263278107	WYSSNAYKWPQJHA-RKDXNWHRSA-N	288.269	2.647	0	50	CFAA	
CCCc1nnc(NC[C@H](C(C)C)N2CCCC2)o1	95381873	QJULXAPQCRYJIZ-GFCCVEGCSA-N	266.389	2.554	0	50	CFAA	
Cc1cnc(Cl)cc1NC(=O)Nc1cn(C(C)C)nn1	2325781946	HZSQUTXAUNOHJC-UHFFFAOYSA-N	294.746	2.860	0	50	CFAA	
Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@@H](C)C[C@H]2C)c1	2325874932	BOYRNNHPRGIARC-XOUADPBQSA-N	275.392	2.969	0	50	CFAA	
O=C1C[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccccc2)O1	185875	XBVMSEZEZQJTQW-GOEBONIOSA-N	281.311	2.930	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1	190512	RVEFLPWSRYGYOL-UHFFFAOYSA-N	272.329	2.582	0	50	CFAA	
Cc1ccnc(NC(=S)NC(=O)c2ccccc2C)c1	309420	XHZJEKXMMPIATL-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
O=S(=O)(Nc1c(F)cccc1F)c1ccccc1	611095	QVRVCGMOKLPWGB-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)c2ccncc2)cc1OC	1054560	KIEKUDVEGPETPH-LLVKDONJSA-N	286.331	2.590	0	50	CFAA	
Cc1ccc(Cl)cc1N1CCN(C(=O)C(C)C)CC1	1357210	WLSKOFBIQOYLAM-UHFFFAOYSA-N	280.799	2.953	0	50	CFAA	
CC1=CC[C@H]2C(=O)N(c3cc(C)ccc3O)C(=O)[C@@H]2C1	1459751	VWYSZSOCMKAVEZ-VXGBXAGGSA-N	271.316	2.546	0	50	CFAA	
CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl	2172231	RETMUCXYMQKDDY-UHFFFAOYSA-N	275.540	2.985	0	50	CFAA	
CCOc1ccc(C(=O)OCCN(C)C(C)(C)C)cc1	2180603	NHVLVOUDGSLZBZ-UHFFFAOYSA-N	279.380	2.972	0	50	CFAA	
Fc1ccc([C@@H]2CCN2Cc2cccc3ncnn23)cc1	2356154493	XWEUWBBAIXDACP-HNNXBMFYSA-N	282.322	2.815	0	50	CFAA	
COC[C@@]12COC[C@@H]1CN(c1cc(C)nc3ccccc13)C2	2356165079	SFMPHEQFSGLDQH-KSSFIOAISA-N	298.386	2.642	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2c(Cl)cnn2C)cc1	6698877	FBMBAFGARYTBKT-VIFPVBQESA-N	293.754	2.573	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccccc2C)cc1OC	6700118	LKMAWGZGBYQYFU-UHFFFAOYSA-N	299.370	2.871	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)N[C@H](C)[C@@H]2CCCO2)cc1	6741348	YWWBFOSDPKMADR-IOASZLSFSA-N	291.391	2.700	0	50	CFAA	
CC[C@H](Sc1nccc(C)n1)C(=O)Nc1nccs1	9224926	UXPVXYZDNPQFMR-VIFPVBQESA-N	294.405	2.751	0	50	CFAA	
O=C(O)C1(COc2ccc(Br)cc2)CC1	117687037	UBZDXXPBNOCKPQ-UHFFFAOYSA-N	271.110	2.693	0	50	CFAA	
COC(=O)Cc1cc(Br)ccc1Cl	55161647	GINLBXIFGQVBHL-UHFFFAOYSA-N	263.518	2.818	0	50	CFAA	
CC(C)c1nccn1-c1ccc(C(C)(C)C(N)=O)cc1	65459009	XOTLQPUOZDUQRU-UHFFFAOYSA-N	271.364	2.759	0	50	CFAA	
c1ccc([C@H]2CCN(CCNC3CCSCC3)C2)cc1	65381969	ZNENECPMJDDOOP-INIZCTEOSA-N	290.476	2.961	0	50	CFAA	
Cc1cc(C)n([C@@H](C)c2nc(Cc3ccccc3)n[nH]2)n1	65433723	IBZUXYLZFCWCSS-ZDUSSCGKSA-N	281.363	2.818	0	50	CFAA	
c1ccc(CCc2nc(C3(Cn4ccnc4)CC3)n[nH]2)cc1	67723661	VZCAPIUKZOOHGL-UHFFFAOYSA-N	293.374	2.518	0	50	CFAA	
Cc1ccc(NC(=O)CCNC2(CO)CCCC2)c(C)c1	65382315	FKUIDXQIYYFMAS-UHFFFAOYSA-N	290.407	2.527	0	50	CFAA	
C[C@@H]1OCC[C@@H]1N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1	252485889	BOGZFVRGFUNZEY-IHRRRGAJSA-N	298.427	2.543	0	50	CFAA	
Cc1nn(C)c(N)c1C(=O)c1cccc(C(F)(F)F)c1	29210223	JFXUNKCEFSOIKE-UHFFFAOYSA-N	283.253	2.561	0	50	CFAA	
C(CC[C@@H]1CCCO1)CNC1CSCCSC1	67714146	SBFVLJLLVSLRNA-CYBMUJFWSA-N	275.483	2.774	0	50	CFAA	
CCOc1ccc(CN[C@H]2CN3CCC2CC3)cc1Cl	20477529	BOFIPTWLHOJEFT-HNNXBMFYSA-N	294.826	2.923	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(N2CC[C@@]3(CCCNC3)C2)n1	67880952	VDYUVMZWGXZARS-CQSZACIVSA-N	299.340	2.989	0	50	CFAA	
O=Cc1cn(CCC(=O)O)nc1-c1cc2ccccc2o1	4279446	NTRLJBLVGKHGKX-UHFFFAOYSA-N	284.271	2.584	0	50	CFAA	
CC[C@H](C)CS(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	230211453	COQIICRPRFYAKG-QNWHQSFQSA-N	261.431	2.777	0	50	CFAA	
CCC[C@@H]1CCc2sc(C(=O)Nn3cnnc3)cc2C1	67758398	GVERRRZVFLOJQI-SNVBAGLBSA-N	290.392	2.629	0	50	CFAA	
CC[C@@H]1[C@@H](Nc2cnc3ccccc3n2)[C@@H]2CCO[C@@H]21	219151540	HWLYNPVVCFPTQA-OXUXUCFPSA-N	269.348	2.855	0	50	CFAA	
c1ccc(-c2cnc(CN3CC[C@]4(CCOC4)C3)o2)cc1	153574648	SZYXUDXOPHJKAG-KRWDZBQOSA-N	284.359	2.954	0	50	CFAA	
O=C(O)c1c(Br)cc(F)c(F)c1F	34571609	QCQROIXPDIHMBR-UHFFFAOYSA-N	254.989	2.565	0	50	CFAA	
CC(C)(C)C(=O)Nc1cc(C=O)cnc1Br	35270525	GNGDIUMPJFTUSP-UHFFFAOYSA-N	285.141	2.641	0	50	CFAA	
CC(C)(C)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1	35898946	PAENHBDXAWYRRZ-GFCCVEGCSA-N	279.336	2.802	0	50	CFAA	
Oc1ccc([C@@H](O)CNc2nccc(C3CCCC3)n2)cc1	71756924	XXGTVBZYIUTTMT-INIZCTEOSA-N	299.374	2.985	0	50	CFAA	
Cc1c[nH]cc(C(=O)Nc2nc(C(C)C)cs2)c1=O	334033135	SETSJOZHXIWUKN-UHFFFAOYSA-N	277.349	2.516	0	50	CFAA	
Cc1cc(N[C@H](C)c2cnn(-c3ccccc3)c2)nc(N)n1	32519406	HOKRLFTYVGASNU-GFCCVEGCSA-N	294.362	2.726	0	50	CFAA	
COc1ccc(C)c2c1N(CCCC(=O)O)CCC2	159679631	FAXBSFQFNOTTNO-UHFFFAOYSA-N	263.337	2.621	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)C[C@H]1CCCc2ccccc21	238069533	JMPOYQAHIQWMTL-UKRRQHHQSA-N	287.359	2.572	0	50	CFAA	
CC[C@H]1CN(Cc2cnn(C)c2C2CC2)CCN1C(C)C	72168541	MNCGUEXDKWRMKO-INIZCTEOSA-N	290.455	2.602	0	50	CFAA	
O=C(c1ccnc(C2CC2)n1)N1CC(c2ccccc2F)C1	336507963	CSOJSAAVYVDRHB-UHFFFAOYSA-N	297.333	2.733	0	50	CFAA	
C[C@@H](Cc1ccccn1)n1cnc2ccc(F)cc2c1=O	43004956	GWLHIBVELDWHBR-NSHDSACASA-N	283.306	2.734	0	50	CFAA	
CCNc1nccc(-c2cnn(-c3ccc(F)cc3)c2)n1	48087895	PATDFWOGWIUWNJ-UHFFFAOYSA-N	283.310	2.900	0	50	CFAA	
Cc1nc2c(C)cccc2cc1C(=O)N[C@H]1C[C@@H]2OCC[C@H]12	220421598	HTFKCWKQEQBAFW-KBMXLJTQSA-N	296.370	2.759	0	50	CFAA	
Cc1c(C(=O)N2CC[C@H](CN)C2)oc2ccc(Cl)cc12	178549502	GVFBHGQDYQQAFX-SNVBAGLBSA-N	292.766	2.815	0	50	CFAA	
Cc1cc(C(=O)NCCCSC2CCCCC2)n(C)n1	97743512	MQCQAAUOIXIPOR-UHFFFAOYSA-N	295.452	2.914	0	50	CFAA	
O=C(c1cn2ccsc2n1)N1CCC[C@H]1c1cccnc1	92061691	IYMKLSGNAWADOR-ZDUSSCGKSA-N	298.371	2.768	0	50	CFAA	
COc1ccc(F)c(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)c1	91494050	VZYUQIYEXGZIRH-UONOGXRCSA-N	295.354	2.623	0	50	CFAA	
Cn1nc(-c2ccc3[nH]ccc3c2)nc1N1CCCCC1	97547649	FOOVZPHPCGKFEW-UHFFFAOYSA-N	281.363	2.954	0	50	CFAA	
C[C@H](c1ccco1)N(C)C(=O)c1cnc(C2CC2)nc1	294571729	ZZGOGDFKNUGOSQ-SNVBAGLBSA-N	271.320	2.780	0	50	CFAA	
COCc1ccc(C(=O)N2CC[C@](C)(O)C(C)(C)C2)s1	91452315	IGLBKSCIVSCEAZ-HNNXBMFYSA-N	297.420	2.518	0	50	CFAA	
C[C@@H](NC(=O)N1CCC[C@H](O)C1)c1cccc(C2CC2)c1	297751203	VCACBYASKYTCDT-WBMJQRKESA-N	288.391	2.791	0	50	CFAA	
Cc1oc2ccccc2c1C(=O)N1CCN(C2CC2)CC1	185301466	YAARYPDOOHYDGA-UHFFFAOYSA-N	284.359	2.661	0	50	CFAA	
Cc1ccnc(Nc2cc([C@H]3CCCNC3)nc(C)n2)c1	665887193	RFOBNRSPMIYYIS-ZDUSSCGKSA-N	283.379	2.699	0	50	CFAA	
COCc1nc(CC(C)C)nn1Cc1ccc(OC)cc1	584889708	RBCSBXSDEGUPJN-UHFFFAOYSA-N	289.379	2.680	0	50	CFAA	
C[C@@H]1CCCCN1C[C@H]1CCCN(c2ncc(F)cn2)C1	269470311	IUVKFZVETVUELB-ZIAGYGMSSA-N	292.402	2.707	0	50	CFAA	
CC(C)COC(=O)c1ncn2c1COc1ccccc1-2	1875305402	CLLBYHXHIXDBKJ-UHFFFAOYSA-N	272.304	2.578	0	50	CFAA	
CCCc1cc(NC(=O)c2cnn(C(C)(C)C)c2C)n[nH]1	110848715	ZVIJUWWCJJHJRT-UHFFFAOYSA-N	289.383	2.874	0	50	CFAA	
Cc1csc2c(N3C[C@@H]4CCCN4C[C@@H]3C)ncnc12	192594703	QQCPETAXBOJKML-RYUDHWBXSA-N	288.420	2.673	0	50	CFAA	
O=C(Nc1cc(C2CCOCC2)[nH]n1)c1ccc(F)s1	669284936	QLEQNVLZUXQKQN-UHFFFAOYSA-N	295.339	2.757	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NCc1nc(C(F)F)no1	585120181	YQDLXVODSWCNRC-UHFFFAOYSA-N	296.277	2.946	0	50	CFAA	
COc1ccc2c(c1)CCN(Cc1cccnc1)CC2	95388597	XVACKXOLRJGORT-UHFFFAOYSA-N	268.360	2.691	0	50	CFAA	
c1ccc(N2CC[C@H](N3CC(c4ccccn4)C3)C2)cc1	1506400429	VDLWQUNTPJPHOP-KRWDZBQOSA-N	279.387	2.760	0	50	CFAA	
CCn1nc(C)c(NC(=O)c2cc(C(C)C)on2)c1C	122944144	YZTZKIPOAMFKPP-UHFFFAOYSA-N	276.340	2.884	0	50	CFAA	
C[C@H]1C[C@H](N)CCN1C(=O)CCc1ccc(Cl)s1	237590303	MGSJXSODLXIENC-VHSXEESVSA-N	286.828	2.672	0	50	CFAA	
O=S(=O)(c1cc(Cl)sc1Cl)N1CCCC1	141087	FQOJEUWENVVEFX-UHFFFAOYSA-N	286.205	2.839	0	50	CFAA	
O=C(CC1=CCCC1)N1CCC[C@@]2(CCc3c[nH]nc32)C1	1775978737	HTWWCDUTOIIEIX-QGZVFWFLSA-N	285.391	2.717	0	50	CFAA	
CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	12379423	KLWFIXURTVEQHP-UHFFFAOYSA-N	273.163	2.662	0	50	CFAA	
CC(C)c1ccc(OCCCCCNCCO)cc1	5384794	IASGSLWXYNEAGD-UHFFFAOYSA-N	265.397	2.941	0	50	CFAA	
CC(C)c1c(C(=O)O)nnn1-c1cccc(Cl)c1	11730701	FAWONEKNGMPXFV-UHFFFAOYSA-N	265.700	2.742	0	50	CFAA	
COc1ccc(OC)c(C(=O)N2CCOc3ccccc32)c1	19147389	CULGWXYDFGAJCZ-UHFFFAOYSA-N	299.326	2.743	0	50	CFAA	
Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1	19418579	DOEHBHUJBAPUGG-UHFFFAOYSA-N	294.398	2.953	0	50	CFAA	
Cc1ccc(CCNC(=O)c2[nH]nc3c2CCCC3)s1	19782140	KILVHXMSJOVOSP-UHFFFAOYSA-N	289.404	2.631	0	50	CFAA	
O=C1OC(c2ccccc2F)=N/C1=C\c1ccco1	4588881	VZKFUOVGGGEGPP-WQLSENKSSA-N	257.220	2.763	0	50	CFAA	
Cc1ccc(N2CCCC2)c(C(=O)NCc2ocnc2C)c1	816707779	BHSRKMUPFGFFGE-UHFFFAOYSA-N	299.374	2.822	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1	225677240	FQJNEFHHWKAPGW-KBPBESRZSA-N	289.306	2.675	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)O	2570191	TUUQJNHCVFJMPU-LLVKDONJSA-N	299.754	2.860	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@@H](CC1CCCC1)C(=O)NC1CC1	309816396	YAJMQKKAVORCKC-ZDUSSCGKSA-N	296.411	2.739	0	50	CFAA	in-vitro
Cc1cc(C)nc(N2CCC[C@@H]2[C@@H]2C[C@H](C)CC[C@H]2O)n1	242155996	WUXYZSIHJWZSPR-MSQAHXEGSA-N	289.423	2.859	0	50	CFAA	
O=C(NCc1ccc(O)nc1)c1cc(F)c(Cl)cc1F	164831535	KVLPZAPIABSIMH-UHFFFAOYSA-N	298.676	2.649	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1CCCCCC1	264003	RXSJOLXGIDFDQP-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2cccnc2)cc1	6728569	CLWBINRKLQWICP-NSHDSACASA-N	256.305	2.581	0	50	CFAA	
CC(C)(C)C(=O)NCCN[C@H]1CCC[C@@H](C(F)(F)F)C1	129746403	ZNHSGCQAQCNOHD-MNOVXSKESA-N	294.361	2.859	0	50	CFAA	
CC(C)(C)SCCN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1	253393249	XHVRRRNAJFAUNC-YVECIDJPSA-N	255.427	2.627	0	50	CFAA	
CCN(CC)C[C@@H](C)NCc1ccc2nsnc2c1	67458973	LMDQXJSAZWYPAX-LLVKDONJSA-N	278.425	2.511	0	50	CFAA	
COc1ccc(CN2CCC[C@@H](CCO)CC2)cc1	421022952	VJKKNQQDBYQLOU-CQSZACIVSA-N	263.381	2.680	0	50	CFAA	
CC(C)(C)c1nnc(CN2CCC[C@@H](C3CC3)C2)o1	808777941	HZVMNTOVFQHFEC-GFCCVEGCSA-N	263.385	2.989	0	50	CFAA	
Cc1cccc(Cn2c(CCNC=O)nc3ccccc32)c1	4810245	FOZDRGBDBHPQCA-UHFFFAOYSA-N	293.370	2.682	0	50	CFAA	
Fc1cccc(N2CCC[C@@H](Nc3ccncn3)C2)c1	2325775237	MFCOTFTXFPASKG-CYBMUJFWSA-N	272.327	2.697	0	50	CFAA	
Cc1ncc([C@H](C)NC2=NC[C@H]3CC[C@H](C)CN23)s1	2325863787	WTNSIJSLYZCRKH-JBLDHEPKSA-N	278.425	2.572	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](c2cc(F)c(F)c(OC)c2)C1	2325887237	ZBYOIGTZQBXWSA-SNVBAGLBSA-N	281.302	2.865	0	50	CFAA	
CC(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1	238086	RHBNKOGLTLAGBW-UHFFFAOYSA-N	270.267	2.518	0	50	CFAA	
O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(F)cc1	296624	YWIHJZQCDUPCKV-UHFFFAOYSA-N	286.715	2.675	0	50	CFAA	
CSc1nc2ccc(NCCC(=O)O)cc2s1	404865	QISOOCZKOACGAT-UHFFFAOYSA-N	268.363	2.905	0	50	CFAA	
Clc1cccc(OCCn2cncn2)c1Cl	618073	ATTNJLSYJLDMGI-UHFFFAOYSA-N	258.108	2.664	0	50	CFAA	
Cc1ccc(CN(C#N)c2nc(C)cc(C)n2)cc1	470167	WVDZBYVTYYSYRL-UHFFFAOYSA-N	252.321	2.890	0	50	CFAA	
Cc1cc(Br)ccc1SCC(=O)O	3098860	QHBXVUSHFQLTOB-UHFFFAOYSA-N	261.140	2.934	0	50	CFAA	
Cc1cc(NC(=O)COc2ccc(F)cc2Cl)no1	3605870	ZRXMTUVHXQPNJA-UHFFFAOYSA-N	284.674	2.793	0	50	CFAA	
CCc1n[nH]c(SCC(=O)N(CC)c2ccccc2)n1	4809847	AVPPUDXCQKRPEL-UHFFFAOYSA-N	290.392	2.512	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1	4838077	RYNMFRZOVGYSBJ-UHFFFAOYSA-N	268.316	2.922	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccccc1	54959983	DVOURBIBCQYVCC-CYBMUJFWSA-N	262.353	2.568	0	50	CFAA	
CCOC(=O)c1cnc(C(F)(F)F)nc1C(F)(F)F	8700169	SRFVAGSJHJMMME-UHFFFAOYSA-N	288.147	2.691	0	50	CFAA	
Cc1ccc2nc(NC(=O)c3cccc4c3OCO4)[nH]c2c1	344482293	QTSLPYBEMMPDTM-UHFFFAOYSA-N	295.298	2.852	0	50	CFAA	
CC[C@H](C)NCCOCCOc1ccc(C)cc1	2822394	LTKSIEXKOGMXBM-AWEZNQCLSA-N	251.370	2.779	0	50	CFAA	
Nc1c(C(=O)N2CCCCC2)sc2ncccc12	9295517	SOZPOMSJNMUDBY-UHFFFAOYSA-N	261.350	2.505	0	50	CFAA	
Cc1nc2ccccc2nc1N1CCC([C@H]2CCNC2)CC1	420253953	FJRJBMSOTFUDNH-HNNXBMFYSA-N	296.418	2.764	0	50	CFAA	
COCCN(C)C(=O)c1cccc(-c2ccc(O)cc2)c1	55359343	OSNIXHGMYFIKOX-UHFFFAOYSA-N	285.343	2.778	0	50	CFAA	
CC(=O)c1cc(C(=O)Nc2cnc3n2CCCC3)cs1	67695609	HQHZJZXJPBKHOH-UHFFFAOYSA-N	289.360	2.736	0	50	CFAA	
CCOc1ccc(-c2c[nH]c(-c3cnc(OC)nc3)n2)cc1	65460763	IBSNYHICKAVYDD-UHFFFAOYSA-N	296.330	2.941	0	50	CFAA	
c1ccc(OCCCc2nc(-c3cccnc3)n[nH]2)cc1	65403633	WNEBCIWQTXFNKY-UHFFFAOYSA-N	280.331	2.878	0	50	CFAA	
Cc1nnc(CN(C(=O)c2ccccc2)C(C)(C)C)o1	151406272	RGZRFAVYGUEQIB-UHFFFAOYSA-N	273.336	2.819	0	50	CFAA	
O=C([C@H]1C[C@H]1C1CCCCC1)N1[C@H]2CC[C@H]1CC(O)C2	239672504	BTMDVWXMEWORKB-SDADXPQNSA-N	277.408	2.717	0	50	CFAA	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@@H](C)c1cccnc1	229555691	NRNAWPNJVANNJB-RRQGHBQHSA-N	287.407	2.618	0	50	CFAA	
COc1cc(CN[C@@H](C)[C@H]2CCOC2)c2ccccc2n1	124828432	CKOOAPUVYVKUTI-STQMWFEESA-N	286.375	2.758	0	50	CFAA	
CC[C@@H](C)n1ncc2c(C(=O)NC3CC3)cc(C)nc21	123713463	RZIVMLLCOLMBBC-SNVBAGLBSA-N	272.352	2.603	0	50	CFAA	
CCOC(=O)c1sc2ncccc2c1NC(=O)C1CC1	260523957	MXDJKZCHKZTNJL-UHFFFAOYSA-N	290.344	2.822	0	50	CFAA	
Cc1cccc(OC2CN(Cc3cccnc3)C2)c1	72120740	DQBFAOQWTCZRIG-UHFFFAOYSA-N	254.333	2.653	0	50	CFAA	
Cc1nccc(NC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2CC3)n1	333901072	ZFLRZSKVTMUTFI-AVGNSLFASA-N	272.352	2.509	0	50	CFAA	
CC[C@@H]1CC[C@H](C)N(C(=O)c2ccc(C(=N)O)cn2)C1	334761912	QPBNHYUMRICPHU-WDEREUQCSA-N	275.352	2.616	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	241965699	UVAUSNQMFWZRRF-OWCLPIDISA-N	290.382	2.530	0	50	CFAA	
Cc1nc2c(C(=O)N(C)Cc3ccncc3C)cccc2[nH]1	71764600	OXOSOAJJWCIUTH-UHFFFAOYSA-N	294.358	2.847	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(NCC3(CO)CCC3)n2n1	72419903	VSOLLLKKVVCRHL-UHFFFAOYSA-N	288.395	2.736	0	50	CFAA	
O=C(c1c(F)cccc1F)N1CCOC[C@H](C2CCC2)C1	292626032	VCQXJARMVZLTKP-GFCCVEGCSA-N	295.329	2.854	0	50	CFAA	
Cc1ccnc(N[C@@H]2CCCN(Cc3cccs3)C2)n1	95367002	GGBPPQBFTWLONI-CYBMUJFWSA-N	288.420	2.923	0	50	CFAA	
CCC[C@]1(CO)CCCN(Cc2cncn2CC(C)C)C1	92028706	VSZJFYORHKCJFB-KRWDZBQOSA-N	293.455	2.914	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H]1CCCN1CCOCC(F)(F)F	180507825	PWXXPYZCLKCZLQ-LLVKDONJSA-N	291.317	2.742	0	50	CFAA	
O=C(c1cn2ccsc2n1)N1Cc2ccccc2C1	91594020	PRBWPYUZSVJXKG-UHFFFAOYSA-N	269.329	2.552	0	50	CFAA	
CNC(=O)c1ccnc(-c2ccc([C@H](C)N(C)C)cc2)c1	97495216	MHPZGJASYQFIHY-LBPRGKRZSA-N	283.375	2.731	0	50	CFAA	
CNC(=O)[C@H](Cc1ccccc1)Sc1ccccc1O	182019284	GJIIQVGKDQBFHZ-HNNXBMFYSA-N	287.384	2.842	0	50	CFAA	
N[C@H](CC1CCCCC1)C(=O)Nc1ccc2c[nH]nc2c1	261621228	GNGLJQRMEQGVMY-CQSZACIVSA-N	286.379	2.799	0	50	CFAA	
C[C@@H]1CCC(=O)C[C@@H]1n1cc(Br)cn1	725362768	WDXHZAMEZKAWDP-XCBNKYQSSA-N	257.131	2.576	0	50	CFAA	
C[C@H](C[C@H]1CCCO1)C(=O)N1CCCCc2cccnc21	1875269694	VTBZZFYFJQQUAI-UKRRQHHQSA-N	288.391	2.956	0	50	CFAA	
C=CC(=O)N(Cc1cc(F)ccc1Cl)[C@@H](C)[C@H](C)O	1875388678	LSMSWNZMDNTINL-UWVGGRQHSA-N	285.746	2.763	0	50	CFAA	
C[C@@H]1CCc2n[nH]cc2[C@@H]1C(=O)N1Cc2ccccc2C1	878749729	CGVOJNQETWITNA-BDJLRTHQSA-N	281.359	2.618	0	50	CFAA	
C=CC(=O)N[C@H](Cc1cc(C)ccc1OC)C(C)C	1776000299	RGSAYIYEFWNQKD-CQSZACIVSA-N	261.365	2.873	0	50	CFAA	
CC(C)n1nnc2cc(Br)c(F)cc21	74937771	XLWBVPJNIOOHIS-UHFFFAOYSA-N	258.094	2.914	0	50	CFAA	in-vitro
CCN1CC[C@H](NCCc2ccc(C(C)C)cc2)C1=O	585080759	XVIBZGVBTNFPRG-INIZCTEOSA-N	274.408	2.563	0	50	CFAA	
CN(Cc1ccns1)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	585126480	ABDWWHPZXYSNNH-SDDRHHMPSA-N	264.394	2.928	0	50	CFAA	
Cc1ccc2c(c1)N(C(=O)c1ccc(C(=O)O)cn1)CCC2	190643117	IXYPLGMGZOQUFL-UHFFFAOYSA-N	296.326	2.681	0	50	CFAA	
Cc1ccc([S@](=O)Cc2nnc(C3CCC3)n2C)cc1	194486937	KLXSXKBVGADKKH-HXUWFJFHSA-N	289.404	2.699	0	50	CFAA	
CCCCc1nnc(NC(=O)C2=C(C)OCCC2)s1	121878591	MGYQTLAUVWKIRQ-UHFFFAOYSA-N	281.381	2.904	0	50	CFAA	
O=C(Cc1ccc(C(F)F)cc1)N[C@H]1CCn2ccnc21	1615626228	ZXLGGOJSRMWPEE-LBPRGKRZSA-N	291.301	2.624	0	50	CFAA	
CC(C)c1csc(CN2CCC[C@@H]2C2(O)CC2)n1	1772804530	QLQVUCRLZQDNLN-GFCCVEGCSA-N	266.410	2.756	0	50	CFAA	
CCc1nc(-c2ccc(C)cc2F)n(-c2ccnn2C)n1	1772712183	JAVVKOTUYOPWFE-UHFFFAOYSA-N	285.326	2.678	0	50	CFAA	
COP(=O)(OC)Oc1ccc([S@](C)=O)c(C)c1	5765207	GTZCKTIZOGTWQO-QGZVFWFLSA-N	278.266	2.512	0	50	CFAA	in-vitro
Cc1ccc(C(=O)NCCCN2CCCCCC2)cc1	13676484	NEZLTEOWJPVMFM-UHFFFAOYSA-N	274.408	2.991	0	50	CFAA	
CCCc1ccc(OCCn2cnc3cc[nH]c3c2=O)cc1	1857672225	CUTFSTQMLMXOQE-UHFFFAOYSA-N	297.358	2.756	0	50	CFAA	
Cn1c2c(c3ccccc31)C(=O)[C@H](Cn1ccnc1)CC2	136441	KPSGSRBENRBWPG-LBPRGKRZSA-N	279.343	2.820	0	50	CFAA	in-vitro
Cc1ccc(C)c(C(=O)N(C)C[C@H]2CCc3nccn3C2)c1	328640140	XETHQNOPOAJVDH-OAHLLOKOSA-N	297.402	2.835	0	50	CFAA	
CC[C@H](C)c1cc(C(=O)N2C[C@H](C)N(CC)C[C@H]2C)on1	252477892	XIXCPLCKXQOZPZ-RWMBFGLXSA-N	293.411	2.743	0	50	CFAA	
CN(C)c1ncccc1-c1ccc2cncnc2c1	1239993172	IDPWIBMIGJNJQP-UHFFFAOYSA-N	250.305	2.758	0	50	CFAA	
CC(C)CN(Cc1ccccn1)C(=O)Nc1cnsn1	931393880	NTBRPXDHWLGHIS-UHFFFAOYSA-N	291.380	2.623	0	50	CFAA	
NC[C@H]1CCCN1C(=O)c1cc(F)c(Cl)cc1Cl	238046919	YGZMGFYASNRVAZ-SSDOTTSWSA-N	291.153	2.696	0	50	CFAA	
Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2	84242	QESSEGSTHNDARV-UHFFFAOYSA-N	272.373	2.944	0	50	CFAA	
O=C(O)Cc1cc(F)c(Cl)cc1Br	147268589	SYYQNROQBWDXJU-UHFFFAOYSA-N	267.481	2.869	0	50	CFAA	
COC(=O)c1ccccc1OC(=O)OCC(C)C	44123133	WVIXQCBCFYZIQK-UHFFFAOYSA-N	252.266	2.645	0	50	CFAA	
C[C@H]1OC2(C)CC1(NC(=O)NCC[C@H]1C[C@H]3CC[C@H]1C3)C2	2325842590	BPBMDNWODCJYSR-JIDNUZKGSA-N	292.423	2.822	0	50	CFAA	
COc1cc(C(=O)Nc2ccccc2)cc(OC)c1OC	60311	PCAHHUDNCNWNIG-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
COc1ccc(-c2nc(-c3ccccn3)no2)cc1OC	114096	AQVJUHYOURIJKU-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1ccc(Cl)c(Cl)c1	127724	AHLAIISGKFGMSS-SNVBAGLBSA-N	262.136	2.946	0	50	CFAA	
O=C(O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1	424926	XTRWYCKULXAWGW-UHFFFAOYSA-N	298.323	2.746	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)c1ccncc1	441599	NCUHDZYHZGTHRZ-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C	445027	ANNZVVIHJCZDHC-UHFFFAOYSA-N	267.394	2.724	0	50	CFAA	
COCCCN[C@@H](c1ccccc1)c1ccncc1	2522937	JVNAQQVGWZENIE-INIZCTEOSA-N	256.349	2.797	0	50	CFAA	
CN(C)CCCOC(=O)c1ccc(Br)cc1	2900633	IKOGNKMWPNRVMX-UHFFFAOYSA-N	286.169	2.558	0	50	CFAA	
CCCc1nc(C(=O)N[C@H]2CC[C@H](OC)CC2)cs1	2356155524	GRMJMVYULTYEPC-XYPYZODXSA-N	282.409	2.783	0	50	CFAA	
COC(=O)CCCC(=O)Nc1ccc(C)c(Cl)c1	3464808	AFXKMQIQPUEACH-UHFFFAOYSA-N	269.728	2.930	0	50	CFAA	
Cc1nc(N[C@H](C(=O)N(C)C)c2ccccc2)nc(C)c1C	2356162803	KTUFLUSPRJVAJI-HNNXBMFYSA-N	298.390	2.643	0	50	CFAA	
C[C@H](N[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccccc1	4615295	SLPYPYKUAHZCFK-BBRMVZONSA-N	294.354	2.669	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ncccc2C)cc1C	4970482	YKPCCSUWAGCTQJ-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1ccc(OC)c2ccccc12	6702184	QURPAIYTZNTKHB-LLVKDONJSA-N	293.388	2.925	0	50	CFAA	
CC(C)Oc1cccc(C(=O)NCc2ccccn2)c1	6709804	TXTFHEWKETZBGH-UHFFFAOYSA-N	270.332	2.799	0	50	CFAA	
COc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2)c1	22113727	LDTFMMLHCDYQBK-AWEZNQCLSA-N	292.379	2.577	0	50	CFAA	
Cc1noc(C)c1CC(=O)NC1CCCCCC1	9313999	LGZUDXJSQOSDFU-UHFFFAOYSA-N	250.342	2.673	0	50	CFAA	
Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3CC(=O)O)ccc1F	102067766	FZQLSXWQPTYAQG-BTTYYORXSA-N	277.339	2.929	0	50	CFAA	
CC(C)(C)OC(=O)N1C(=O)C=C(O)[C@@H]1Cc1ccccc1	101099453	PPJKMYFQSZQEIY-LBPRGKRZSA-N	289.331	2.817	0	50	CFAA	
CCOC(=O)CC(=O)Cc1cc(F)c(Cl)nc1Cl	26892893	SFFZLFMUCWZCOB-UHFFFAOYSA-N	294.109	2.592	0	50	CFAA	
CCN(CC)Cc1nnc2sc(-c3ccccc3)nn12	61722157	DQBBBZJMSFOGIH-UHFFFAOYSA-N	287.392	2.695	0	50	CFAA	
COc1ccc(C(=O)N2CCN=C2c2ccccc2)cc1	20065645	DFPREFRIKSKDGI-UHFFFAOYSA-N	280.327	2.598	0	50	CFAA	
C[C@@H](CO)CN(Cc1ccccc1)Cc1ccncc1	63857633	VXQKGZPEQKTMIM-OAHLLOKOSA-N	270.376	2.712	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1ccc2nonc2c1	67894503	AYBVESBHCLYFGV-NSHDSACASA-N	285.351	2.756	0	50	CFAA	
S=C(NCc1ccco1)Nc1ccc2nsnc2c1	4321015	MBHFQXJXDFXSDF-UHFFFAOYSA-N	290.373	2.771	0	50	CFAA	
Nc1nccnc1C(=O)Nc1cc(Cl)cc(Cl)c1	604019044	DVHVIHXNXHCBSW-UHFFFAOYSA-N	283.118	2.618	0	50	CFAA	
c1ccc2nc(N3CCC[C@H](c4ncc[nH]4)C3)cnc2c1	75721918	RLLNMQBBGBRPJT-LBPRGKRZSA-N	279.347	2.737	0	50	CFAA	
Cc1cccc(CNC(=O)COc2ccccc2F)c1	31108050	KPBLPYRMXSODAV-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
CCOc1ccc(Cl)cc1-c1cnc(C(=O)O)cn1	215860646	KAGQJYIVZGYGRI-UHFFFAOYSA-N	278.695	2.894	0	50	CFAA	
CN(C(=O)[C@H]1CCOc2ccccc21)c1ncccc1F	131761939	NESAXTRYAVROOD-LBPRGKRZSA-N	286.306	2.750	0	50	CFAA	
Cc1ccc(SCCCN(C)C(=O)[C@@H]2CCOC2)cc1	215067453	RKRJHUPCCSULKP-CQSZACIVSA-N	293.432	2.972	0	50	CFAA	
COc1ccc(N(C(=O)CC(C)(C)N)[C@@H](C)C2CC2)cc1	237248006	QBPOZZVLBYWCMI-LBPRGKRZSA-N	290.407	2.954	0	50	CFAA	
CSCc1cc(C(=O)N2CC[C@H](N)C[C@H]2C)ccc1F	237381101	MJDIMJHHRRXYED-MFKMUULPSA-N	296.411	2.641	0	50	CFAA	
COc1cc(F)cc(CN2CCC[C@H]2CN2CCCC2)c1	449022661	YVFFDUYKQPBTCP-INIZCTEOSA-N	292.398	2.895	0	50	CFAA	
CCc1ccc(CN2CC[C@H](n3nc(C)cc3C)C2)nc1	216239687	JSWBSZYIBMAUGM-KRWDZBQOSA-N	284.407	2.904	0	50	CFAA	
C[C@@H]1CC[S@@](=O)CCN1C(=O)CC1CCCCCC1	336541653	GSSABUMJUXZVEN-BFUOFWGJSA-N	285.453	2.716	0	50	CFAA	
CCc1cccc(NC(=O)N2CCCn3cncc3C2)c1	72138987	MXABSYGWBSHNLN-UHFFFAOYSA-N	284.363	2.883	0	50	CFAA	
CC(C)[C@@H](CNCc1ccc(C(=O)O)cc1)N1CCCC1	87846471	MCFVVVQHWMGAMA-MRXNPFEDSA-N	290.407	2.595	0	50	CFAA	
CC(C)CS(=O)(=O)NC(=O)[C@H]1CC[C@H](C(C)C)CC1	245555270	RNCYMWRFZHDHRL-JOCQHMNTSA-N	289.441	2.551	0	50	CFAA	
CCc1nc(N[C@H](C)C(=O)O)c2cc(CC)sc2n1	41090309	UDLGBHRTJBOYMF-SSDOTTSWSA-N	279.365	2.701	0	50	CFAA	
COC[C@H]1CCCN(C[C@H](C)n2cnc3ccccc32)C1	43131169	QTJRTZZZOZKBGA-GJZGRUSLSA-N	287.407	2.956	0	50	CFAA	
O=C(N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)c1ccoc1	223456206	MHKHGQIXOYPYPO-YJNKXOJESA-N	275.348	2.603	0	50	CFAA	
Cc1c(Cl)cccc1CNC(=O)[C@H]1CC[C@@H](C(=O)O)C1	97745009	OCCPAVXLKDMPFZ-WDEREUQCSA-N	295.766	2.766	0	50	CFAA	
CCCCNC[C@@H]1COc2c(C)ccc(C)c2C1=O	96026800	BJAWQWUGJAJGHM-CYBMUJFWSA-N	261.365	2.884	0	50	CFAA	
O=S(=O)(C[C@H]1CCCC1(F)F)NCc1cccs1	295146094	DRMUVFRWRNILBE-SECBINFHSA-N	295.376	2.603	0	50	CFAA	
COCc1n[nH]c(-c2ccc(OCc3ccccc3)nc2)n1	96179881	OMRKOSLKEXQSNA-UHFFFAOYSA-N	296.330	2.592	0	50	CFAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)NCCC(=O)O	263119471	XXIWKDJGPGBLNB-LBPRGKRZSA-N	292.379	2.517	0	50	CFAA	
CC[C@H](NC(=O)CCN1CCCCC1)c1ccc(C)cn1	299794978	KSWVEJWBWZFESP-HNNXBMFYSA-N	289.423	2.833	0	50	CFAA	
c1ccc(C2(c3n[nH]c([C@@H]4CCCO4)n3)CC2)cc1	820420184	CCIVLFYFBFLTCR-LBPRGKRZSA-N	255.321	2.736	0	50	CFAA	
CC1(C)C[C@@H](CN2CCC(CN3CCCC3)CC2)CCO1	822304191	DYKRFEFVBSQUQU-KRWDZBQOSA-N	294.483	2.999	0	50	CFAA	
C=C/C(C)=C/CC(=O)N1CCCC[C@H]1c1noc(C)n1	1875279095	AAGSFCKZMFWAFE-YKWSONSWSA-N	275.352	2.954	0	50	CFAA	
O=C(CN1CCC[C@@H](c2c[nH]c3ccccc23)C1)NC1CC1	1875292886	VTORPSMTBHQMQW-CYBMUJFWSA-N	297.402	2.626	0	50	CFAA	
CC(C)CS(=O)(=O)c1cccc(Br)c1	71494877	ZGKNTBVTWSFYKF-UHFFFAOYSA-N	277.183	2.879	0	50	CFAA	in-vitro
Cn1ncc2ccc(Nc3cc(O)nc4ncccc34)cc21	1875325081	QLMVVBMMQANRJB-UHFFFAOYSA-N	291.314	2.966	0	50	CFAA	
CC(C)Cc1cc(N2CCC[C@H]2c2ccnn2C)ncn1	895718255	LNDQCXKAEJNZHQ-HNNXBMFYSA-N	285.395	2.750	0	50	CFAA	
CC(C)(O)Cc1nc(CCc2c(F)cccc2Cl)no1	897173916	HMRLTFJYUXQGSQ-UHFFFAOYSA-N	298.745	2.961	0	50	CFAA	
CC1(C)CC[C@@H](NC(=O)c2nc[nH]c2C(F)(F)F)C1	1362230466	LGWPROCIGLZTDD-SSDOTTSWSA-N	275.274	2.737	0	50	CFAA	
CCN(Cc1nc2ccc(C)cc2[nH]1)[C@H]1CCCC[C@@H]1O	1565525404	LKMDFDRLGQTGPD-HOTGVXAUSA-N	287.407	2.997	0	50	CFAA	
O=C(O)c1cc(Cl)cc(Br)c1F	91691668	ZSCAXCZFFCKFAE-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
c1ccn2cc(CCNc3nc(C4CC4)ns3)nc2c1	170013158	ITXHILNIEIQYRU-UHFFFAOYSA-N	285.376	2.718	0	50	CFAA	
COC(=O)[C@H]1CC[C@@H](Nc2cccc(F)c2C(C)=O)C1	278608743	AYKKHNSEMMGUTO-WDEREUQCSA-N	279.311	2.782	0	50	CFAA	
Cc1occc1-c1nnc(NCc2ccn(C)c2)o1	170594971	LWCBRLLCONPFEA-UHFFFAOYSA-N	258.281	2.589	0	50	CFAA	
C[C@@H]1CCN(C(=O)Cc2ccc(F)cc2)CCS1	170612932	FTJXAEBVGPNBED-LLVKDONJSA-N	267.369	2.722	0	50	CFAA	
O=C(c1cnc(S)n1-c1ccccc1)N1CCC12CCC2	170654305	RRLSLQHPDICCFD-UHFFFAOYSA-N	299.399	2.930	0	50	CFAA	
O=C(c1ccoc1)N1CCC(Cc2ccccn2)CC1	171610685	RZNINWGQFOAACZ-UHFFFAOYSA-N	270.332	2.770	0	50	CFAA	
Brc1ccc(CN2CCCN(C3CC3)CC2)o1	191288918	JQZWAZMOAXNRSP-UHFFFAOYSA-N	299.212	2.712	0	50	CFAA	
COC(=O)c1ccc(N[C@@H]2CCOc3c(C)cccc32)nn1	191688851	OXJRIKOOVVVLQX-GFCCVEGCSA-N	299.330	2.507	0	50	CFAA	
COC(=O)c1ccc(CNCc2cc(C)no2)cc1Cl	597076333	FCEMJYOZOIMSNU-UHFFFAOYSA-N	294.738	2.713	0	50	CFAA	
Cc1nc(CN2CCC[C@H](C(=O)CC(C)C)C2)n(C)c1C	1506412829	FFGPFQIJOSUZGI-HNNXBMFYSA-N	291.439	2.864	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ncnc3sccc23)o1	1875247840	QLYMAEVMOZTUDG-UHFFFAOYSA-N	274.305	2.548	0	50	CFAA	
O=C(NCc1ccccc1F)NC[C@H]1CCCS1	134086620	AOUDRAQGCYAKDJ-LLVKDONJSA-N	268.357	2.521	0	50	CFAA	
O=C(O)C1(C(=O)Nc2nc(-c3ccccc3)cs2)CC1	1601703415	VMMRRURPQYFAMM-UHFFFAOYSA-N	288.328	2.613	0	50	CFAA	
Clc1cnc(N2CCCN(c3ccncc3)CC2)s1	1615572789	SSVJAARCDMXIQJ-UHFFFAOYSA-N	294.811	2.908	0	50	CFAA	
CCOc1ccc(CN2CCC[C@@H]2C2(O)CC2)cc1OC	1772804093	FWYPXUWMXHDYIB-MRXNPFEDSA-N	291.391	2.583	0	50	CFAA	
O=C(Nc1ncccn1)c1ccc(C(F)(F)F)cc1	5778168	KOFHVEGIJNVLMW-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1ccccc1	12945153	VJDJNFOZZRUJMG-INIZCTEOSA-N	294.354	2.930	0	50	CFAA	
O=C(c1ccncc1)N1CCO[C@@H](CCc2ccccc2)C1	14974093	DGXXTTNSKGFOIW-KRWDZBQOSA-N	296.370	2.555	0	50	CFAA	
CN1CCC(NC(=O)CCC2CCCCC2)CC1	16580827	KIFSBOIPCGVXEE-UHFFFAOYSA-N	252.402	2.557	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NOCc1ccccc1	19891574	CTGRBQGCTRZBJB-ZDUSSCGKSA-N	271.316	2.702	0	50	CFAA	
CC(C)Cc1ccc(CN[C@H]2CCc3c[nH]nc3C2)cn1	1647471520	DFHYIYCNNAXDEH-INIZCTEOSA-N	284.407	2.650	0	50	CFAA	
CC1=N/C(=C\c2ccc(OC(F)F)cc2)C(=O)O1	4510461	TUIHEVCUVBIYFX-POHAHGRESA-N	253.204	2.604	0	50	CFAA	
C[C@H]1CN(Cc2ncccc2C(=O)O)Cc2ccccc2O1	659795761	MXPMHSIKMGYMJM-LBPRGKRZSA-N	298.342	2.563	0	50	CFAA	
Cc1ncc2c(n1)[C@]1(CCCN(Cc3ccoc3)C1)CC2	1704312146	LLSIZYMMYROFBK-QGZVFWFLSA-N	283.375	2.858	0	50	CFAA	
Fc1ccc(N2CCN(Cc3ccco3)CC2)cc1	207263	IBMAANLUZOCPMY-UHFFFAOYSA-N	260.312	2.741	0	50	CFAA	
C[C@@]1(CO)CCN(Cc2ccc(Cl)cc2F)C1	225452621	DCGRQDZZIZJCAL-CYBMUJFWSA-N	257.736	2.683	0	50	CFAA	
FC(F)(F)CN(Cc1nc(-c2ccco2)no1)C1CC1	126147024	DGYIQEQZOIPMFM-UHFFFAOYSA-N	287.241	2.856	0	50	CFAA	
CCc1n[nH]cc1NC(=O)Nc1cc(C)cnc1Cl	2325781544	DSKURFKXPGXWNI-UHFFFAOYSA-N	279.731	2.973	0	50	CFAA	
O=C(N[C@H]1CCCc2n[nH]cc21)C1(c2ccccc2)CC1	2325806329	HIUBTZJWXWDOMP-AWEZNQCLSA-N	281.359	2.635	0	50	CFAA	
OCc1cccc(-c2cn(-c3ccc4c(c3)CCC4)nn2)c1	2325827255	AHCFIVOQLXWYDJ-UHFFFAOYSA-N	291.354	2.915	0	50	CFAA	
O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O	58161	UDMLVGSGFGXFEF-UHFFFAOYSA-N	278.691	2.882	0	50	CFAA	biogenic,in-vitro
CCN(CN1C(=O)c2ccccc2C1=O)c1ccccc1	60436	BRHWSRPHUUNJRP-UHFFFAOYSA-N	280.327	2.767	0	50	CFAA	
O=C(Nc1nnc(C2CC2)s1)c1cccs1	155066	BMAIIQDWWIVNCL-UHFFFAOYSA-N	251.336	2.729	0	50	CFAA	
O=C1O[C@H](CC(=O)c2ccccc2)C(Cl)=C1Cl	173020	PLGTYAKXILKSKJ-SECBINFHSA-N	271.099	2.874	0	50	CFAA	
Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(C)c1	432225	QXQRWKQVBVSIKE-UHFFFAOYSA-N	295.294	2.802	0	50	CFAA	
COc1ccc(CCC(=O)Nc2cccnc2)cc1	473475	QNQQROCIBIHVFD-UHFFFAOYSA-N	256.305	2.662	0	50	CFAA	
COC(=O)CCc1c(C)nn(-c2ccccc2)c1C	509638	SKQSIOXBAFIHOT-UHFFFAOYSA-N	258.321	2.595	0	50	CFAA	
C=C=CSc1nnnn1-c1ccc(Cl)cc1	2481055	KJRHBHJKVCYGBB-UHFFFAOYSA-N	250.714	2.706	0	50	CFAA	
O=C(O)c1cccc2c(Cl)ccc(C(=O)O)c12	3635275	OESMXMMJMGTCAJ-UHFFFAOYSA-N	250.637	2.890	0	50	CFAA	
Cn1c(NC(=O)COc2ccccc2)nc2ccccc21	4386752	PBEOEYXGRUWTKP-UHFFFAOYSA-N	281.315	2.591	0	50	CFAA	
Cc1cc(=O)c(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@H]32)c[nH]1	225400385	YKMZXOCKVZJLQC-UXIGCNINSA-N	288.391	2.724	0	50	CFAA	
CCCOc1cc(C)c(C)cc1S(=O)(=O)n1ccnc1	8714735	MVOFCWRKPXWEDY-UHFFFAOYSA-N	294.376	2.526	0	50	CFAA	
Cc1cc(C)c(NC(=O)CCNC(=O)C(C)C)c(C)c1	65365146	QUTGVHOQPBJPHB-UHFFFAOYSA-N	276.380	2.713	0	50	CFAA	
COc1cccc(C[S@](=O)c2nc(Cl)ns2)c1	4290523	GLVXYXUHKMWNCC-QGZVFWFLSA-N	288.781	2.508	0	50	CFAA	
C[C@H](c1cccnc1)N(C)Cc1cnc(N2CCCC2)nc1	67964804	PDDJEISPGNBDJK-CQSZACIVSA-N	297.406	2.665	0	50	CFAA	
CSCCc1c(-c2ccccc2)ncn1Cc1ncn[nH]1	65375624	GBFHAEQYGXUZHJ-UHFFFAOYSA-N	299.403	2.622	0	50	CFAA	
CSCCCNC(=O)NC[C@@H]1[C@@H]2Cc3ccccc3[C@@H]12	229959037	DKNVQFCZTFJKSN-RRFJBIMHSA-N	290.432	2.625	0	50	CFAA	
COc1cccc2c(N3CCC[C@@H](CO)C3)c(C)cnc12	252538654	NCRCWNYHIURGTJ-CYBMUJFWSA-N	286.375	2.761	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)Nc1cccc(OC)c1	355500	WNPNAYKNHRBPDK-UHFFFAOYSA-N	279.727	2.817	0	50	CFAA	
O=C(Cc1cccc(F)c1)N1CCCC[C@H]1c1ncon1	123501219	QADYDURCTGMZJK-ZDUSSCGKSA-N	289.310	2.505	0	50	CFAA	
Cc1cc(-c2nnc3n2CCCCC3)nn1C(F)F	36644395	ANFUKABXGUABCD-UHFFFAOYSA-N	267.283	2.572	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc([C@@H]3CCCO3)s2)C[C@@H](C)O1	215367042	UEYAQDHTFSLWFZ-TUAOUCFPSA-N	295.404	2.849	0	50	CFAA	
CCCn1cnnc1[C@H](C)N[C@@H](C)Cc1ccc(C)cn1	32561781	WCZXXSHBEAJDNP-KBPBESRZSA-N	287.411	2.673	0	50	CFAA	
O=C(NC[C@H]1CCCC1(F)F)c1ocnc1C1CC1	333856694	QQZMFGOOLQSLNX-SECBINFHSA-N	270.279	2.717	0	50	CFAA	
C[C@@H]1CCCN1C(=O)c1cnc2ccc(F)cc2c1	178984725	KLLSTRZYSYBZMX-SNVBAGLBSA-N	258.296	2.998	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CCC[C@@H]2C1	177020899	PDVZBKHQLKYDHG-NXEZZACHSA-N	265.744	2.999	0	50	CFAA	
CCCc1cc(CN(C)C(=O)c2cncc(Cl)c2)n[nH]1	220587000	KOLHRBICGUWILW-UHFFFAOYSA-N	292.770	2.683	0	50	CFAA	
CC1(C)Oc2ccc(Br)cc2NC1=O	44672110	CHVWBFMSOWQLGJ-UHFFFAOYSA-N	256.099	2.559	0	50	CFAA	
O=C(c1ccco1)N1CC(Oc2ccccc2Cl)C1	82106839	MHEQSEWCGXBKSK-UHFFFAOYSA-N	277.707	2.836	0	50	CFAA	
CCc1cnc(N2CCC(O)(Cc3ccccc3)CC2)nc1	95391354	UQMCFFCEZJXBSS-UHFFFAOYSA-N	297.402	2.613	0	50	CFAA	
COc1ccc(CN2CC[C@H](N3CCCC3)C2)c(C)c1C	97805578	HWLQODOEPLGIAJ-KRWDZBQOSA-N	288.435	2.982	0	50	CFAA	
Cc1cc(-c2ccc(CC(=O)N(C)C)cc2)ccn1	96164946	OHOAQKMDJMKHER-UHFFFAOYSA-N	254.333	2.688	0	50	CFAA	
C[C@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1C(=O)O	97759094	NLLKKUUMSBCHLC-WCQYABFASA-N	277.320	2.508	0	50	CFAA	
COc1ccc(-c2cccc(F)c2C(N)=O)c(OC)c1	96164797	DMYVBJWAJGOBGR-UHFFFAOYSA-N	275.279	2.609	0	50	CFAA	
C[C@@H](Cc1ccc(N(C)C)cc1)Nc1ccncn1	91288929	WQMQTJURLOOTPK-LBPRGKRZSA-N	256.353	2.586	0	50	CFAA	
Cc1occc1C(=O)N1CC[C@@H](Cc2cccc(CO)c2)C1	95371598	RIGTUEPMSIOEPD-HNNXBMFYSA-N	299.370	2.785	0	50	CFAA	
CCOc1ccccc1CN(C)[C@H](C)Cc1cnccn1	97307142	QQLWVVLDNKQHTJ-CQSZACIVSA-N	285.391	2.938	0	50	CFAA	
CCc1cc(-c2nc(C)nn2-c2cccc(C)n2)ccn1	97413403	WEGWIFXSFNTXQJ-UHFFFAOYSA-N	279.347	2.904	0	50	CFAA	
CCN(Cc1noc(C2CCC2)n1)C[C@@H]1CCCOC1	244872965	WHOBMZSMNCTBAH-LBPRGKRZSA-N	279.384	2.586	0	50	CFAA	
Cc1ccnc(N2CC[C@@H](n3cnc4c3CCCC4)C2)c1	299742019	ARGQGVLTXGOFNO-CQSZACIVSA-N	282.391	2.917	0	50	CFAA	
C[C@H]1CCCc2ccccc2[C@@H]1NC(=O)c1cc[nH]c(=O)c1	185021390	GRRNYDNLVGOEQF-YVEFUNNKSA-N	296.370	2.818	0	50	CFAA	
OCc1cc(Br)c(F)c(Br)c1	263624565	RPTSHXAJXFOQKT-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
Cc1ccc(-c2cc(CNC3CCOCC3)no2)cc1	534639218	AIRURZUZOGCGAQ-UHFFFAOYSA-N	272.348	2.919	0	50	CFAA	
CCn1ccc2cc(C(=O)NCC[C@@H]3CCOC3)ccc21	534647321	BFKCKXQAAVLIRX-CYBMUJFWSA-N	286.375	2.818	0	50	CFAA	
CN(C[C@@H]1CCCO1)C1CCN(c2ccccc2F)CC1	670450058	VUORPWZGTCPGSU-HNNXBMFYSA-N	292.398	2.905	0	50	CFAA	
C[C@H](Nc1ccc(C(F)(F)F)cn1)C(=O)N1CC[C@H]2C[C@H]21	1875313426	NVMNVXMOQQMERE-ATZCPNFKSA-N	299.296	2.522	0	50	CFAA	
O=C(Nc1cnsc1)[C@H]1[C@@H]2[C@@H]1CCCC2(F)F	1875312952	UYTBBXSICIGSKE-HLTSFMKQSA-N	258.293	2.763	0	50	CFAA	
c1ccc2ncc(OC[C@@H]3C[N@]3C3CCC3)cc2c1	1875380060	DBJVIDRBSJBNKE-KBXCAEBGSA-N	254.333	2.850	0	50	CFAA	
CC(C)c1csc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C)n1	71278480	WEOZCSBOEJWETB-NEPJUHHUSA-N	293.436	2.575	0	50	CFAA	
CN(Cc1cccc2ncccc12)C(=O)NCC1CC1	1875267010	VCUDNKQZLZPPQC-UHFFFAOYSA-N	269.348	2.786	0	50	CFAA	
CCC1(O)CCN(c2nc(Cl)ccc2C(C)=O)CC1	1775989680	FRWQMJUIMPRRDG-UHFFFAOYSA-N	282.771	2.679	0	50	CFAA	
Cc1cc(C)cc(N2CCC(N3CC[C@@H]4CNC[C@@H]43)CC2)c1	1565516185	CDXSGOGGILBGFT-APWZRJJASA-N	299.462	2.566	0	50	CFAA	
Fc1ccc(/C=C/CNC[C@@H]2CCc3nccn3C2)cc1	275452480	GOIWGSWEPSCEIT-YLSAJCSVSA-N	285.366	2.888	0	50	CFAA	
Cc1cccnc1OC1CCN(Cc2ccncc2)CC1	278552299	HMYWWVCECHJXOF-UHFFFAOYSA-N	283.375	2.828	0	50	CFAA	
CCNC(=O)c1ccccc1NC(=O)c1cccc(OC)c1	170593064	RUIXZSRMWYSVTP-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
O=C(Nc1ccc(OC2CCCC2)nc1)[C@H]1CCCOC1	170802721	OZLNEDWSBOGFGY-LBPRGKRZSA-N	290.363	2.768	0	50	CFAA	
Cc1cc(C)c(C(=O)Nc2cnc(C(C)C)nc2)c(O)n1	279831581	CJGPISUMQCCRLO-UHFFFAOYSA-N	286.335	2.570	0	50	CFAA	
COc1ccc(-c2cn(Cc3nc(C)c(C)o3)nn2)cc1	585091512	OLWFFTBZLAOSPS-UHFFFAOYSA-N	284.319	2.607	0	50	CFAA	
FC(F)Oc1ccccc1CCNc1ncccn1	302786937	WLSACRJRJWWYMD-UHFFFAOYSA-N	265.263	2.733	0	50	CFAA	
Fc1cc(Cl)ccc1CN1CCC(n2cncn2)CC1	188986989	HNFAKXOMKOVCNQ-UHFFFAOYSA-N	294.761	2.908	0	50	CFAA	
CCc1noc(C)c1NC(=O)[C@H]1CCCO[C@@H]1CC	408474590	GDSISTAQSILXFL-CMPLNLGQSA-N	266.341	2.689	0	50	CFAA	
Cc1ccnc(NC(=O)C2CCC(F)(F)CC2)n1	194654754	OVQIIYUYZFVYKE-UHFFFAOYSA-N	255.268	2.549	0	50	CFAA	
O=C(O)c1ccc2c(c1)CN(Cc1cc(C3CC3)no1)C2	659790639	JAUWNRWLRFXWDZ-UHFFFAOYSA-N	284.315	2.766	0	50	CFAA	
CC(=O)c1cccc(NC(=O)NCc2cccnc2)c1	612100	UVFNOGPJHGJOSG-UHFFFAOYSA-N	269.304	2.606	0	50	CFAA	
C[C@@H](NC(=O)C1(C(F)(F)F)CCCC1)c1ccon1	415445100	OUYJQTMGSJJGIB-MRVPVSSYSA-N	276.258	2.975	0	50	CFAA	
Cc1cc(C(=O)NC2(C(=O)O)CCCC2)ccc1Cl	135206659	KXQXSVKJJQDVET-UHFFFAOYSA-N	281.739	2.776	0	50	CFAA	
Cc1cc(O)nc(NCCOC2CCCCCC2)n1	1615058112	XUZVQVRKEFILIO-UHFFFAOYSA-N	265.357	2.642	0	50	CFAA	
CCCC(=O)N[C@H]1COC[C@@H]1Cc1ccnc2ccccc12	1615734220	BZAHMOKBLKRURS-YOEHRIQHSA-N	298.386	2.709	0	50	CFAA	
CC(=O)CSc1nc2ccc(NC(C)=O)cc2s1	5094238	UKDHGPMQDFLKSK-UHFFFAOYSA-N	280.374	2.936	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NC(=O)Cn1cnc2ccccc21	5199053	IEWBANBMHYREDX-CHWSQXEVSA-N	271.364	2.731	0	50	CFAA	
C[C@H]1CN(C(=O)c2c(F)cccc2Cl)C[C@@H](C)O1	13329266	XOSDVDDJKARRCY-DTORHVGOSA-N	271.719	2.729	0	50	CFAA	
CCc1nc2sc3c(=O)cc(O)[nH]c3c2cc1C	13659262	QWMOYZZAFHNQKO-UHFFFAOYSA-N	260.318	2.714	0	50	CFAA	
Cc1ccc(CS(=O)(=O)N2CCC(C)CC2)cc1	16576926	XQTIUZHVFVFZFC-UHFFFAOYSA-N	267.394	2.557	0	50	CFAA	
Cc1ccc(NC(=O)C[C@@H]2Nc3ccccc3OC2=O)cc1	16577402	MMMJZPIFWLNYFI-AWEZNQCLSA-N	296.326	2.723	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@@]2(C)CCCO2)s1	152983914	LKUNEBNOIDCNJS-CYBMUJFWSA-N	283.397	2.778	0	50	CFAA	
COc1ccc(F)c(F)c1-c1nccn1[C@H]1CCOC1	1857680386	HZTHMBJQDKLOMS-VIFPVBQESA-N	280.274	2.798	0	50	CFAA	
Cc1n[nH]cc1C(=O)N1CC[C@H](c2ccccc2)[C@@H](C)C1	335749908	KBMHFRXIQSIAKP-WFASDCNBSA-N	283.375	2.984	0	50	CFAA	
Cc1nc2c(c(N3CCO[C@@H](c4ccco4)C3)n1)CCCC2	302061074	BLNIPWNJWXBHLH-MRXNPFEDSA-N	299.374	2.835	0	50	CFAA	
Nc1c(F)cccc1CNC[C@H]1Cc2ccccc21	638559330	PVZDIQDHNMIICP-CYBMUJFWSA-N	256.324	2.837	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1C[C@H]1c1ccccc1Cl	238075682	YMXCCTYHATUKIB-GVXVVHGQSA-N	293.750	2.519	0	50	CFAA	
O=C(c1ccc(Oc2ccccc2)o1)N1C[C@@H](O)C2(CC2)C1	336110567	LDLQCKAMTPIYEO-CQSZACIVSA-N	299.326	2.669	0	50	CFAA	
C[C@H](CNC(=O)N[C@H]1CCCC[C@H]1CO)c1ccsc1	245289863	FTZFDVRWACZEKF-DYEKYZERSA-N	296.436	2.702	0	50	CFAA	
O=C(C[C@@H](c1ccc(O)cc1)C1CC1)Nc1cnoc1	667770797	IMLHEEOXTGHCTH-CQSZACIVSA-N	272.304	2.903	0	50	CFAA	
Cc1cn2c(n1)CC[C@@H](N[C@@H](C)c1cccc(O)c1)C2	252510122	ZBVOQQIZZABFRE-GXTWGEPZSA-N	271.364	2.563	0	50	CFAA	
CC(C)(C)C(=O)Nc1nc(Cl)c2cc[nH]c2n1	33359329	HNBVXLCVUIJCSK-UHFFFAOYSA-N	252.705	2.596	0	50	CFAA	in-vitro
CCc1ccc([C@H](C)C(=O)Nc2cnn(COC)c2)cc1	824493085	SPSFABREOMHCHX-LBPRGKRZSA-N	287.363	2.792	0	50	CFAA	
Cc1scc(C(=O)NC[C@@H](CC2CC2)C(=O)O)c1C	405429377	ALTTXRZIEFSEDN-LLVKDONJSA-N	281.377	2.596	0	50	CFAA	
CN1CCC[C@@H]1CN1CCO[C@H](c2ccc(Cl)cc2)C1	649490590	KRGGBQJLVSTQJC-CVEARBPZSA-N	294.826	2.808	0	50	CFAA	
O=CNCc1nc2ccccc2n1CCCc1ccccc1	4810531	AFFXITKPQNPFPM-UHFFFAOYSA-N	293.370	2.915	0	50	CFAA	
CCC1(CC)CCCN(C(=O)C[C@H]2CO[C@H](CN)C2)CC1	2325780267	UENSRCGEXXDHAF-GJZGRUSLSA-N	296.455	2.559	0	50	CFAA	
CCOc1ccc(-c2cn(-c3cccnc3F)nn2)cc1	2325818177	CTFRGLZQSQYKRT-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
CC[C@H](Nc1cnn(-c2cccc(Cl)c2)c1C)C(N)=O	126798851	NCGOGSJDQRHWNB-LBPRGKRZSA-N	292.770	2.510	0	50	CFAA	
O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccccc1	446597	LISKAHLJJCITTJ-UHFFFAOYSA-N	272.329	2.914	0	50	CFAA	
CCOc1ccc(-n2cnc3ccccc3c2=O)cc1	451601	QCKLIOKHMPMKMM-UHFFFAOYSA-N	266.300	2.784	0	50	CFAA	
COc1cc(OC)cc(C(=O)Nc2ccccc2OC)c1	478672	SEXNGIFJKFZZBP-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
COCCNC(=O)C1c2ccccc2Oc2ccccc21	2309818	XGHQVOYEKZQZCK-UHFFFAOYSA-N	283.327	2.687	0	50	CFAA	
COc1ccc(C[C@H](CN)c2ccccc2)cc1OC	2387076	ZHNAWZHSCCNHNI-OAHLLOKOSA-N	271.360	2.989	0	50	CFAA	
C[C@H](c1ccc(-c2ncc3c(ncn3C)n2)cc1)N(C)C	2356135920	YMBOVWDVCRIVAL-LLVKDONJSA-N	281.363	2.653	0	50	CFAA	
CCc1ocnc1C(=O)NCc1cccc2ncsc12	2356145185	FMVSEXJFPXKZFO-UHFFFAOYSA-N	287.344	2.777	0	50	CFAA	
CCOc1ccccc1-c1nn2c(CC)nnc2s1	4487570	SHVGZDPGADURAD-UHFFFAOYSA-N	274.349	2.814	0	50	CFAA	
O=S(=O)(Nc1cccc2c[nH]nc12)c1ccc(F)cc1	6492190	QONSZAVMZQCEFP-UHFFFAOYSA-N	291.307	2.503	0	50	CFAA	
CCc1n[nH]c(SCc2nnc(-c3ccccc3)o2)n1	7604821	TYIJQXPAAOVUOO-UHFFFAOYSA-N	287.348	2.709	0	50	CFAA	
Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(N)=O	1391031	FMLVUFPKCOWTII-UHFFFAOYSA-N	297.141	2.662	0	50	CFAA	
CC(C)n1c(Br)nc2c(Cl)ncnc21	105643016	DEEDIHNAIJODHE-UHFFFAOYSA-N	275.537	2.823	0	50	CFAA	
Cc1noc(C)c1COc1ccccc1/C=C/C(=O)O	20526564	SLDWWPSTPMOYFV-BQYQJAHWSA-N	273.288	2.968	0	50	CFAA	
CCCCn1c(CN2CCN(C)CC2)nc2ccccc21	22909961	GHGHUOZEYULRLQ-UHFFFAOYSA-N	286.423	2.584	0	50	CFAA	
CC[C@@H](c1ccccc1OC)N(C)Cc1nc(C)no1	347541293	NNLJIXGQEOLVHD-ZDUSSCGKSA-N	275.352	2.970	0	50	CFAA	
C[C@H](O)c1cccc(N2Cc3cnc(C(C)(C)C)nc3C2)n1	67841882	FAKZCZSRJYMWOV-NSHDSACASA-N	298.390	2.743	0	50	CFAA	
C[C@H]1C(=O)CC[C@H]1Cc1nc(-c2cc[nH]c3nccc2-3)no1	351154194	LOYUCMGWMQJMKV-ZJUUUORDSA-N	296.330	2.722	0	50	CFAA	
CC(C)(C)OC(=O)NCc1nc(-c2cccs2)n[nH]1	62719836	XVDHYYUVLITCCX-UHFFFAOYSA-N	280.353	2.558	0	50	CFAA	
CC[C@H](c1nc(C(C)C)nn1-c1ccccn1)n1cccn1	65383694	XDTNQBKTFPKOHE-CYBMUJFWSA-N	296.378	2.982	0	50	CFAA	
COC(C)(C)C[C@H](C)NCCn1nc(C)c(Cl)c1C	65455895	WUNFYLLHVKQFOI-JTQLQIEISA-N	287.835	2.947	0	50	CFAA	
CCN(C(=O)C1CCNCC1)c1cc(C)cc(C)c1	237084368	YBZWWWBFXYMSJZ-UHFFFAOYSA-N	260.381	2.656	0	50	CFAA	
Cc1cc(-c2ccc(CC(=O)O)cc2)nc(N2CCCC2)n1	215377114	FHOIFFJNPUHEMR-UHFFFAOYSA-N	297.358	2.679	0	50	CFAA	
COc1cc(-c2c(C)n[nH]c2C)cc(OC)c1OC	32541274	UEHDIHUSXFUCHJ-UHFFFAOYSA-N	262.309	2.719	0	50	CFAA	
CCn1c([C@H](C)Nc2nccc(CO)n2)nc2ccccc21	357472766	KPALNUQAUWEJOD-NSHDSACASA-N	297.362	2.512	0	50	CFAA	
C[C@@H]1CCN(c2cc(C(=O)Nc3nccs3)ccn2)C1	331784212	SXEOCOUINRWCCR-SNVBAGLBSA-N	288.376	2.637	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN1CCC[C@H](N(C)C)CC1	72133254	IMWIPTVANGXHTO-LBPRGKRZSA-N	298.862	2.552	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1	237961099	OYSZIHGONFMREL-YBJDMEARSA-N	298.308	2.668	0	50	CFAA	
O=C(O)CN1CCC[C@@H]1Cc1ccc2ccccc2c1	370902199	BBGAEWUGEYBBIH-MRXNPFEDSA-N	269.344	2.931	0	50	CFAA	
C[C@@H](CC(=O)O)c1ccccc1I	43190902	BGYLABALGVZIFC-ZETCQYMHSA-N	290.100	2.869	0	50	CFAA	
CCc1cc(NCCC[C@H]2CCOC2)n2nccc2n1	72479456	WUWLWLGAPLYNFQ-LBPRGKRZSA-N	274.368	2.520	0	50	CFAA	
CCn1ncc2[nH]c(-c3ccccc3Cn3cccn3)nc21	48135021	BLSMYVPPIGJGCR-UHFFFAOYSA-N	292.346	2.691	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)CCC[C@H]2CCCO2)no1	82121320	AJPNFXQZTFDHFS-LBPRGKRZSA-N	280.368	2.829	0	50	CFAA	
C[C@@H]1CN(C(=O)c2onc3c2CCCC3)CCC1(F)F	614979719	UCJIWSQVDIHQNR-SECBINFHSA-N	284.306	2.671	0	50	CFAA	
CCC(CC)NC(=O)N1CC[C@](O)(c2ccccc2C)C1	426641305	AXTCRTDUKQTHLA-QGZVFWFLSA-N	290.407	2.787	0	50	CFAA	
O=C(c1cc(C(F)F)[nH]n1)N(Cc1nccs1)C1CC1	426734234	DXUZGDYNXRELJM-UHFFFAOYSA-N	298.318	2.609	0	50	CFAA	
CN(C)C(=O)c1cccnc1-c1cc(F)cc(F)c1	97259365	XXEQTUWJQZFILD-UHFFFAOYSA-N	262.259	2.729	0	50	CFAA	
CSCC(=O)N1CCC(c2nccn2C(C)C)CC1	91872894	ANTDTHNRPAPJJS-UHFFFAOYSA-N	281.425	2.533	0	50	CFAA	
CSc1ncc(CN(C)Cc2cc(C3CC3)on2)cn1	97394060	CHYFUBLDLMJJGA-UHFFFAOYSA-N	290.392	2.696	0	50	CFAA	
CC(=O)NC1CCN(C[C@@H](C)c2ccc(C)cc2)CC1	628158311	KPGZTUICLLROND-CQSZACIVSA-N	274.408	2.699	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)c2cc(C(F)F)[nH]n2)CC1	639777821	YAPRKUXJXOXNBB-SECBINFHSA-N	271.311	3.000	0	50	CFAA	
O=S(=O)(C1CCCCC1)N1CCC(c2ncco2)CC1	585134712	HGUSIWPHGOQVSL-UHFFFAOYSA-N	298.408	2.517	0	50	CFAA	
CCCc1cc(CNC(=O)[C@H]2CCc3ccccc32)on1	584903163	JWGZKSFJLHLNTG-INIZCTEOSA-N	284.359	2.973	0	50	CFAA	
CN1CCC[C@H](CCc2ncnn2-c2cccc(F)c2)C1	670450674	XXQMMYXFXRQDCK-CYBMUJFWSA-N	288.370	2.681	0	50	CFAA	
CN(Cc1ccccc1)c1ccc(CC(=O)O)cc1N	675068124	TVNLYYYWKNOZPD-UHFFFAOYSA-N	270.332	2.532	0	50	CFAA	
O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@H]1CCC12CCC2	1875311037	LBBCMBJKRNAIAR-AXOLYNHLSA-N	291.391	2.861	0	50	CFAA	
C=CC(=O)NC1(c2ccccc2C(F)(F)F)CC1	1875366705	ZDGJRCGXRUCOQP-UHFFFAOYSA-N	255.239	2.997	0	50	CFAA	
CC(C)C[N@]1C[C@H]1COc1ccc2c(c1)C[C@@H](C)O2	1875378638	IPJAIZXQPBMARS-HACGYAERSA-N	261.365	2.729	0	50	CFAA	
CCn1ccc(CN(C)Cc2cccc(-n3cccn3)c2)n1	952977984	OVZPYXYBLAHFGK-UHFFFAOYSA-N	295.390	2.721	0	50	CFAA	
CC[C@@H](C)N1CCN(Cc2ccc(F)cc2)CC1	19359620	AVWBBXCTFJJTGD-CYBMUJFWSA-N	250.361	2.742	0	50	CFAA	
COC(=O)c1cc(F)cc(-c2cccc(CC(=O)O)c2)c1	74938322	HIOCVUACDVZVFC-UHFFFAOYSA-N	288.274	2.906	0	50	CFAA	in-vitro
Cc1noc(C)c1Cn1cc(C2CCCCC2)nn1	585091490	HXEFYGSWQACXSQ-UHFFFAOYSA-N	260.341	2.979	0	50	CFAA	
Cc1cc(CN2C[C@@H](C)[C@H](CN)C2)cc2cccnc12	634999038	PBKZGJYPTYLSEV-CZUORRHYSA-N	269.392	2.570	0	50	CFAA	
Cc1cc(C(=O)N2CC3(CCOCC3)c3ccccc32)on1	189834962	OAMCVLDJGHQADM-UHFFFAOYSA-N	298.342	2.692	0	50	CFAA	
CCC1(CC)CCC(NC(=O)[C@H]2CCCCC(=O)N2)CC1	408271625	QFMKYWADDIEVRR-CQSZACIVSA-N	294.439	2.910	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/NCc1ccccc1	200387	PBGSRAZMKALNRH-KAMYIIQDSA-N	250.301	2.769	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(Cc1cnc(C)nc1)C2	1704337951	IABAKRCQKPSMTM-CVEARBPZSA-N	275.396	2.566	0	50	CFAA	
O=C(NCc1cscn1)c1ccc(Cl)c(F)c1	131006524	IAIWPZSLXNNNTP-UHFFFAOYSA-N	270.716	2.866	0	50	CFAA	
CCc1c(C)[nH][nH]c1=NC(=O)Nc1ncsc1C(C)C	1875296142	HKMFNULXCYXBIX-UHFFFAOYSA-N	293.396	2.926	0	50	CFAA	
CCN1CC[C@@H]1c1nc(CCc2ccccc2)no1	1616038706	JPQGBYAOQFNKMD-CYBMUJFWSA-N	257.337	2.622	0	50	CFAA	
CC(=O)c1c(C)nc2nc(-c3ccccc3)nn2c1C	5485846	UPEKCMOXLJFJHO-UHFFFAOYSA-N	266.304	2.611	0	50	CFAA	
O=c1cn[nH]c(Nc2ccc(Nc3ccccc3)cc2)n1	12514321	IAQIAHDWJKVVMF-UHFFFAOYSA-N	279.303	2.652	0	50	CFAA	
CCc1ccccc1N1C[C@@H](C(=O)N[C@@H](C)CC)CC1=O	16577948	IKZZBMMGROEHJO-JSGCOSHPSA-N	288.391	2.517	0	50	CFAA	
CCCc1cc(C(=O)NC2CCN(C)CC2)cs1	16605928	QOWMAWYHDXVSSX-UHFFFAOYSA-N	266.410	2.525	0	50	CFAA	
Sc1nnc(-c2ccccc2Br)[nH]1	18116109	SVLYSRWJOIGDAY-UHFFFAOYSA-N	256.128	2.523	0	50	CFAA	
COc1cccc(CC(=O)NCc2ccc(C)s2)c1	19939130	FPTQMMMONAGZDZ-UHFFFAOYSA-N	275.373	2.924	0	50	CFAA	
OC[C@H]1CCCCCN1Cc1ccc(-n2ccnc2)cc1	157122617	PGJPLZNBBROMEK-QGZVFWFLSA-N	285.391	2.609	0	50	CFAA	
CC(C)(CO)NC(=O)Nc1ccc(Cl)c(Cl)c1	455894	ZXDHFQGNUVDMBW-UHFFFAOYSA-N	277.151	2.886	0	50	CFAA	
COc1ccccc1CN1C(=O)C(=O)c2cccc(C)c21	2706821	ZYKPPMUALBUECG-UHFFFAOYSA-N	281.311	2.733	0	50	CFAA	
Cc1nnc([C@@H](C)N2CCO[C@@H](C3CCCCC3)C2)o1	329443327	NLLYSEMHCJCDJH-BXUZGUMPSA-N	279.384	2.720	0	50	CFAA	
CCn1c(CN2C[C@@H]3CC[C@H]2CN(C)C3)nc2ccccc21	248157267	WAIPSXMCHIGVOX-CABCVRRESA-N	298.434	2.582	0	50	CFAA	
C[C@H](CC1CCCC1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	267098224	NOKOKPACGXTLIN-CSMYWGQOSA-N	287.403	2.977	0	50	CFAA	
Cc1ccc2cc(C(=O)N3Cc4c[nH]nc4[C@H](C)C3)[nH]c2c1	913594482	DJSNTGUHLDVPHD-LLVKDONJSA-N	294.358	2.959	0	50	CFAA	
COC(CCN1CCO[C@@H](c2cccc(Cl)c2)C1)OC	851940180	NGMFIPLTFLBGRE-CQSZACIVSA-N	299.798	2.722	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2cc(F)ccc2F)C1	23280564	BVLCSNHCVKRLAX-NSHDSACASA-N	283.318	2.740	0	50	CFAA	
CC(C)c1nsc(NCc2cncc(F)c2)n1	700815259	NUVAXOFRNGWWDI-UHFFFAOYSA-N	252.318	2.808	0	50	CFAA	
C[C@H]1CCc2cc(Br)ccc2NC1=O	115926411	ORUCIAJTPNJWAF-ZETCQYMHSA-N	254.127	2.970	0	50	CFAA	
Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1N	90200	CHSPCFUBEHQIFE-UHFFFAOYSA-N	291.763	2.801	0	50	CFAA	
O=S1(=O)N=C(Nc2cccc(Cl)c2)c2ccccc21	149288	VEURLRRYKOWGMH-UHFFFAOYSA-N	292.747	2.901	0	50	CFAA	
COc1ccccc1C(=O)N1CCc2ccccc21	171495	GEYKEDMOQPXWDJ-UHFFFAOYSA-N	253.301	2.898	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1ccc(F)c(F)c1	304170	CIEQIDNFWZDCPK-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1F)c1ccccc1	994364	AVPDAUWMNISMRW-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
CCNC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N	1480001	ZFLHUEQMLMDGMD-UHFFFAOYSA-N	293.417	2.909	0	50	CFAA	
CC(C)CNC(=S)NC(=O)c1ccccc1Cl	1794651	KZCOXSRFCFUDTQ-UHFFFAOYSA-N	270.785	2.600	0	50	CFAA	
COC[C@@H](C)NCc1cccc(-c2ccc(CCN)cc2)c1	2356135200	SXOFLWZTEUPQLK-OAHLLOKOSA-N	298.430	2.979	0	50	CFAA	
CNC(=O)Nc1ccccc1C(=O)Nc1ccccc1	2785334	POIFNGRTTWPABJ-UHFFFAOYSA-N	269.304	2.690	0	50	CFAA	
CN(C)CCCOc1ccc(Br)cc1	2824110	CAPNMXRLKVMOOB-UHFFFAOYSA-N	258.159	2.780	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)COc2cccc(C)c2)c1	3414582	KUTJGMAODDSRGK-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
FC1(F)Oc2ccc(-c3cnc4cnccn34)cc2O1	2356164231	KMBNZXIFJXMBMK-UHFFFAOYSA-N	275.214	2.718	0	50	CFAA	
C1CC[C@@H](c2noc(C3CCOCC3)n2)SC1	225601007	OPGBFHFGFUUAKR-JTQLQIEISA-N	254.355	2.922	0	50	CFAA	
Cc1cc(C)nc(NC(=N)N2N=CC[C@H]2c2ccccc2)n1	9287159	YPORFSMUOOITPH-AWEZNQCLSA-N	294.362	2.873	0	50	CFAA	
Cc1ccc(Cl)cc1-n1c(C2CCC2)n[nH]c1=O	65497567	FXSCCRPZCYZWDF-UHFFFAOYSA-N	263.728	2.790	0	50	CFAA	
O=C(O)Cc1ccc2oc(-c3ccccn3)nc2c1	1390754	IKBOAJLWQAOSKB-UHFFFAOYSA-N	254.245	2.517	0	50	CFAA	
COCCOc1cc(Cl)cnc1Br	308395892	DDANRGVCUNULSA-UHFFFAOYSA-N	266.522	2.523	0	50	CFAA	
C[C@@H]1[C@@H](C(=O)Nc2cccc(C(N)=O)c2)[C@@H]1c1ccccc1	430091930	VKDDUMAWIPVONE-KNXALSJPSA-N	294.354	2.774	0	50	CFAA	
Cc1ccc(C)c(CN2CCC([C@@H](O)c3ncc[nH]3)CC2)c1	328588787	PZMDYKCGLGEHRH-QGZVFWFLSA-N	299.418	2.972	0	50	CFAA	
C1CC[C@H](CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)OC1	328629449	IFXGTMKRJOKKAS-CJNGLKHVSA-N	289.423	2.995	0	50	CFAA	
CC(C)Cc1ccc(CN(C)C[C@H]2CC(=O)N(C)C2)cc1	216292702	MIJCFSUOKIXILJ-QGZVFWFLSA-N	288.435	2.795	0	50	CFAA	
c1ccc(-c2nccn2Cc2nc(C3CC3)no2)cc1	72143807	IIOZFVPLFKQPAM-UHFFFAOYSA-N	266.304	2.859	0	50	CFAA	
C[C@@H](N(C)S(=O)(=O)c1ccsc1)C1(C)CC1	285952254	KBUNUZGYCPUBAG-SECBINFHSA-N	259.396	2.557	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CCOC1	342277069	AATHPWDQPIVYCH-FVQBIDKESA-N	273.376	2.818	0	50	CFAA	
CCCn1cc(-c2ccnc(NCCCOC)n2)c(C)n1	48435856	YMYNKPJGDKGPFS-UHFFFAOYSA-N	289.383	2.507	0	50	CFAA	
CC[C@@H](NC(=O)c1nccc2ccccc12)c1ccnn1C	426401734	LCLCHJTUMABGRK-CQSZACIVSA-N	294.358	2.849	0	50	CFAA	
CCCCc1nc(CN(C)Cc2cnccn2)c(Cl)[nH]1	193809939	YTAJUJWRRLHISO-UHFFFAOYSA-N	293.802	2.828	0	50	CFAA	
c1cnc2c(-c3nc([C@H]4CCOC4)no3)cccc2c1	96141184	PGOJVPIXLRFLCO-NSHDSACASA-N	267.288	2.789	0	50	CFAA	
Cc1cnc(CNc2ccccc2C(=O)NC2CC2)s1	179945419	XQPXZAROUHPVAM-UHFFFAOYSA-N	287.388	2.956	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N(C)[C@H]3CCN(C)C3)[nH]c12	91620057	JFHWOJPIDCGPBV-AWEZNQCLSA-N	299.418	2.869	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccc(C)nc1N)C2	95530017	NEZHDUJLPMBVNG-GFCCVEGCSA-N	284.359	2.775	0	50	CFAA	
Brc1cccc(N2CCC3(CC2)OCCO3)c1	242547880	KXKBUICXAPRWTO-UHFFFAOYSA-N	298.180	2.792	0	50	CFAA	
CCOc1cccc(CN(CCO)Cc2cscn2)c1	244678924	IMHNBVISWNGYSA-UHFFFAOYSA-N	292.404	2.536	0	50	CFAA	
CNC(=O)C(C)(C)CN[C@H]1CC(C)(C)Cc2occc21	183214841	XFWBKYVKYASVGE-LBPRGKRZSA-N	278.396	2.655	0	50	CFAA	
C[C@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@H]([C@H]1[C@@H]([C@@H]63)[C@H]7%10)[C@H]1[C@H]9[C@H]([C@@H]58)[C@H]4[C@H]12	257358030	RHPOXLAHLPUPFZ-ASGAOGOTSA-N	274.407	2.850	0	50	CFAA	
Cc1cncn1CC(=O)NC[C@@H](Cc1ccccc1)C(C)C	626626408	JKIRWWNNGRGUQA-QGZVFWFLSA-N	299.418	2.823	0	50	CFAA	
CC(C)C(=O)N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1	255189098	NRIIQANWEGJLNW-HAQNSBGRSA-N	284.400	2.595	0	50	CFAA	
CC[C@H](C)Oc1ccc(CNC(=O)NCCF)cc1	534580423	ZBSSMXQXTHTUGK-NSHDSACASA-N	268.332	2.633	0	50	CFAA	
O=C(O)c1cnc(-c2cccc(-c3cc[nH]n3)c2)s1	534639414	IQHKXYMMIMGZQJ-UHFFFAOYSA-N	271.301	2.898	0	50	CFAA	
COC[C@@H](C)NC(=O)c1ccc(-c2cnc(C)c(C)n2)cc1	534589137	ZWTXRCSYKLBFBF-LLVKDONJSA-N	299.374	2.525	0	50	CFAA	
Cc1nc(-c2ccc(C(=O)N3CCCCCC3)cc2)n(C)n1	584884690	XJYIUBYUWGXLSB-UHFFFAOYSA-N	298.390	2.807	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(OC)cc1F)c1ncc(C)[nH]1	670468150	MBNVFPRQFKZSTE-ZDUSSCGKSA-N	291.326	2.747	0	50	CFAA	
C[C@H]1C[C@H]([C@@H]2CC[C@@H](C(F)(F)F)NC2)C[C@@H](C)N1	757215507	VNWPWQXZILJDAA-ROHXPCBUSA-N	264.335	2.694	0	50	CFAA	
c1nc2c([nH]1)[C@@H]1CCCN(CCOCC3CCC3)[C@@H]1CC2	1875275235	HVVFUPLEVKXTCE-GDBMZVCRSA-N	289.423	2.721	0	50	CFAA	
C[C@@H](C(=O)NCCc1c[nH]c2cnc(Cl)cc12)C1CC1	1875273758	VVOVCWYTZXGBMV-SECBINFHSA-N	291.782	2.921	0	50	CFAA	
Fc1cnc(NC[C@@H]2CCCC[C@@H]2N2CCCC2)cn1	952992503	GONSAQASKONWAB-STQMWFEESA-N	278.375	2.682	0	50	CFAA	
Nc1nc(CNCc2ccc([C@H]3CCCCO3)o2)cs1	952861889	LMINEZMZPXEULX-GFCCVEGCSA-N	293.392	2.850	0	50	CFAA	
CC[C@]1(C)C=C(C(=O)NCC2CCN(CC3CC3)CC2)C1	1776006866	YBNRAMYXKPORBR-GOSISDBHSA-N	290.451	2.971	0	50	CFAA	
Cc1[nH]c2ccccc2c1SCCN[C@@H]1CCOC1	1474756682	ASMCYFKXGSYUCE-GFCCVEGCSA-N	276.405	2.947	0	50	CFAA	
C[C@H]1CN(CCC(=O)Nc2ccccc2Cl)C[C@H](C)O1	19841552	ZYEQBWIZWOSDMQ-RYUDHWBXSA-N	296.798	2.778	0	50	CFAA	
COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cccc(O)c1	98213354	ZMTYKJJOKXHQAL-GFCCVEGCSA-N	295.335	2.521	0	50	CFAA	in-vitro
COc1ccc(/C=C(\C)CN[C@@H]2CCCn3ncnc32)cc1	221722251	GOAQAOISMGPUOK-QSOAKEGCSA-N	298.390	2.815	0	50	CFAA	
Cc1cc(-c2nc(-c3ccncc3)no2)c2c(C)noc2n1	225386779	DKJXRHTVSLGUSI-UHFFFAOYSA-N	293.286	2.952	0	50	CFAA	
O=S(=O)(Cc1ccncc1)Cc1cccc(Cl)c1	170610952	BQAOBTNPZHPEGX-UHFFFAOYSA-N	281.764	2.850	0	50	CFAA	
CCC[C@]1(C)C(=O)NCCN1Cc1cccc2cccnc12	187305425	JJYCHRFRNYKCTI-GOSISDBHSA-N	297.402	2.725	0	50	CFAA	
CCc1nc(C)ccc1OCC(=O)NCc1cccs1	190776313	BGUIRQDGTDKDOA-UHFFFAOYSA-N	290.388	2.709	0	50	CFAA	
CCc1ccc(CN2CCC3(CCNCC3)CC2)o1	72140259	KCKNWWMFNULBEI-UHFFFAOYSA-N	262.397	2.808	0	50	CFAA	
CCn1cc(N(CC(C)C)C(=O)c2c[nH]cc2C)cn1	585087638	ZXMOZTYUXZTALT-UHFFFAOYSA-N	274.368	2.842	0	50	CFAA	
CC1(c2cccc(CNC[C@H]3CCSC3)c2)OCCO1	585118122	CPVCXNQFTKBUFT-CQSZACIVSA-N	293.432	2.749	0	50	CFAA	
Cn1nc2c(c1NC(=O)[C@@H]1CCc3ccccc31)CSC2	1529151327	BIIJNOAYRLOFQG-GFCCVEGCSA-N	299.399	2.835	0	50	CFAA	
C[C@@H](c1cnn(C)c1)c1nc([C@@]2(C)C=CCCC2)no1	1615587077	BBBIDCJSYMQNBY-NHYWBVRUSA-N	272.352	2.953	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H](N)Cc2ccccc2)c1	11961855	YHGGNSYKZHCBBQ-HNNXBMFYSA-N	254.333	2.504	0	50	CFAA	
Nc1nc2n(n1)[C@@H](c1ccco1)C[C@H](c1ccc(F)cc1)N2	13132033	MURWDTJGOWEUNM-VXGBXAGGSA-N	299.309	2.739	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1	13631384	IHJVSLLNPOXIMU-UHFFFAOYSA-N	282.343	2.997	0	50	CFAA	
CCN1CC[C@H](N(CC)Cc2ccccc2)CCC1=O	14988440	ACJWSPTXFJWKSZ-MRXNPFEDSA-N	274.408	2.910	0	50	CFAA	
FC1(F)CCN(c2cccnc2C(F)(F)F)C1	169725737	SYSMWAHEROBOFJ-UHFFFAOYSA-N	252.186	2.946	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1ccccc1	168190773	SOXODUANAZANAK-RCXZEQIESA-N	287.359	2.611	0	50	CFAA	
CC1(C)CC[C@@H](N2CCC3(CCC(=O)NC3)CC2)C1	1857670676	XDGZPKISFHEKEZ-CYBMUJFWSA-N	264.413	2.557	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](NC(=O)c1cccn1C1CC1)CCC2	1857672962	BHUGOMVSCCWZGN-ZDUSSCGKSA-N	298.390	2.672	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(CCOc2ccc(C=O)cc2)C1	9261280	RAKUMOBFTRTYFN-OKILXGFUSA-N	261.365	2.856	0	50	CFAA	in-vitro
Cc1c[nH]nc1C(=O)N(Cc1ccccc1F)C1CC1	225662897	FDQDJWDMQUAOOC-UHFFFAOYSA-N	273.311	2.662	0	50	CFAA	
CC(C)C(=O)N[C@H](CC(=O)O)c1ccc(Cl)cc1	3121462	HBILNPPXYTWQET-LLVKDONJSA-N	269.728	2.628	0	50	CFAA	
CCn1ncc(NC(=O)[C@@]2(c3ccccc3)CCCO2)c1C	828953837	ZVMDYGDTGHIHLK-KRWDZBQOSA-N	299.374	2.856	0	50	CFAA	
O=C(Nc1ccc(F)nc1)[C@H]1[C@H]2c3ccccc3C[C@H]21	860200774	FDZHODYOJPDHQI-VHDGCEQUSA-N	268.291	2.745	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccc(F)cc1	100063638	HARSRNJLYPAIMF-TXFQPVFDSA-N	271.291	2.527	0	50	CFAA	
CCCc1cc(CNC2CSCCSC2)on1	584899151	YVQCRSMANYNAAS-UHFFFAOYSA-N	272.439	2.565	0	50	CFAA	
CCn1nc(C)c(CN2CC(OC(C)(C)C)C2)c1C	877771682	ARXKTFDXEBCQDE-UHFFFAOYSA-N	265.401	2.519	0	50	CFAA	
COc1c(C)cc(-c2ncc3c(ncn3C)n2)cc1C	2100477273	YWLBBYAZAVTZQN-UHFFFAOYSA-N	268.320	2.656	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1)[C@@H]1COc2ccccc2O1	295372	LHLWMKSSTDIAIV-LRDDRELGSA-N	283.327	2.645	0	50	CFAA	
CCc1cccc2ccc(S(N)(=O)=O)c(CC)c12	308462	SVZODDKGUURVCQ-UHFFFAOYSA-N	263.362	2.612	0	50	CFAA	
Cc1nnc(CC(=O)c2ccccc2Cl)s1	386685	ZKQGGFVUBQKRIB-UHFFFAOYSA-N	252.726	2.925	0	50	CFAA	
Cn1nnc2cc(NC(=O)NCCC3=CCCCC3)ccc21	470058	ZKBAAVYCTVQOHT-UHFFFAOYSA-N	299.378	2.980	0	50	CFAA	
COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1	477033	YZBJZQVOJCYDEQ-UHFFFAOYSA-N	298.367	2.945	0	50	CFAA	
O=C(O)[C@@]1(Cc2ccc3ccccc3c2)CCCN1	2527734	UQBLBPPJSSMFIP-INIZCTEOSA-N	255.317	2.589	0	50	CFAA	
Cc1cc(F)cc(CN2CCC[C@@]23CCCN(C)C3=O)c1	2356152882	FVRRYAOLPJOPDA-QGZVFWFLSA-N	290.382	2.721	0	50	CFAA	
Cc1ccccc1OCC(=O)NCc1cccs1	3421838	YJIIJUVJLFAQRQ-UHFFFAOYSA-N	261.346	2.752	0	50	CFAA	
CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1	4084034	CAVRIGOBIAWFJB-AWEZNQCLSA-N	288.347	2.658	0	50	CFAA	
NC(=O)COc1ccc(-c2nc3ccccc3s2)cc1	4829100	ARLNHZZHFLRXSF-UHFFFAOYSA-N	284.340	2.827	0	50	CFAA	
Ic1ccnc2ccccc12	6667022	STERKHRCDZPNRE-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)NC[C@H]1CCCO1	6698989	MLKFEJKEXOJFPJ-SNVBAGLBSA-N	284.743	2.649	0	50	CFAA	
COc1cccc(NC(=O)[C@@H]2COc3ccccc3C2)c1	8843816	KXINSLKGBOTXDT-ZDUSSCGKSA-N	283.327	2.885	0	50	CFAA	
CCOC(=O)N1CCN([C@@H](C)Cc2ccc(F)cc2)CC1	55291817	PYZLWGGDVXNDRX-ZDUSSCGKSA-N	294.370	2.531	0	50	CFAA	
CCOc1ccc(C(=O)NCc2ccccn2)cc1C	22250619	PHXJOMHDMOGMBK-UHFFFAOYSA-N	270.332	2.719	0	50	CFAA	
COC1([C@@H](C)NC(=O)c2c[nH]c(C(F)(F)F)c2)CCC1	331930190	FYSBYTLHYHJROA-MRVPVSSYSA-N	290.285	2.721	0	50	CFAA	
CN(Cc1cccn1-c1nccs1)C[C@@H]1CCCCO1	65496211	KRNYZATUBJQHKX-AWEZNQCLSA-N	291.420	2.935	0	50	CFAA	
Cc1ccnc(Cn2cc([C@@H]3CC=CCC3)nn2)c1	67983418	QMXVTCWQHSKSNF-CYBMUJFWSA-N	254.337	2.854	0	50	CFAA	
O=C(Cc1cccc(F)c1)Nc1cccc(C(=O)O)c1F	314196807	QOSHMIQMXOAFGA-UHFFFAOYSA-N	291.253	2.844	0	50	CFAA	
Cc1ccoc1C(=O)N(C)Cc1ccc2nsnc2c1	67787043	LCLUOFPPWOUUBT-UHFFFAOYSA-N	287.344	2.865	0	50	CFAA	
Cc1cc2[nH]ncc2cc1NC(=O)c1ccc2c(c1)OCO2	252495195	ONBSEEOZGPLMPY-UHFFFAOYSA-N	295.298	2.852	0	50	CFAA	
OCCCNc1c2c(nc3ccccc13)CCCC2	4112178	UERCSLZWQCHLKU-UHFFFAOYSA-N	256.349	2.908	0	50	CFAA	
Cc1cc(C)cc([C@H](O)CNC2CCN(C(C)C)CC2)c1	282525069	UXQQIOUQCOCCFI-GOSISDBHSA-N	290.451	2.799	0	50	CFAA	
CN(C)C(=O)c1ccc(OC[C@@H](O)c2ccccc2)cc1	154384453	RZKGNTJUAKXCCU-MRXNPFEDSA-N	285.343	2.501	0	50	CFAA	
Cc1cnc(C)c(N2CCC3(CC2)C[C@@H]3c2nnc(C)o2)n1	364991283	SNGAHNCQMZJSOO-CYBMUJFWSA-N	299.378	2.559	0	50	CFAA	
N=C(O)[C@@H]1CN(C(=O)C2[C@H]3CCC[C@H]23)C[C@H]1c1ccccc1	333994930	MPPFGHBWCBQXSY-ZQDZILKHSA-N	298.386	2.810	0	50	CFAA	
O=S1(=O)CC[C@@H](CCc2ccc3cc[nH]c3c2)C1	77423984	VPTIEPSSEBAKOO-GFCCVEGCSA-N	263.362	2.535	0	50	CFAA	
CC(C)c1cc(N2CCCN3CCC[C@H]3C2)n2nccc2n1	72457581	UCESZSJYBIIMIH-AWEZNQCLSA-N	299.422	2.527	0	50	CFAA	
O=C(c1ccncc1F)N1CCN(C2CC2)c2ccccc21	335403967	JVDGAKHVFVRQPJ-UHFFFAOYSA-N	297.333	2.850	0	50	CFAA	
CNCCC(=O)Nc1ccc(-c2cnc(C3CC3)o2)cc1	262284152	XOMGHWOEGIUZSV-UHFFFAOYSA-N	285.347	2.767	0	50	CFAA	
C[C@H](CO)n1cnc2scc(-c3cccs3)c2c1=O	32541643	COCZGXWDHYGXAU-MRVPVSSYSA-N	292.385	2.740	0	50	CFAA	
O=C(c1cccc(O)c1)N1CC=C(c2ccccc2)C1	336444141	PIGINKWCAUORDB-UHFFFAOYSA-N	265.312	2.932	0	50	CFAA	
Cc1ccc(C)c([C@@H]2CN(CCC(=O)O)[C@H](C)CO2)c1	240900770	ITTNTLDSZHSCBL-HIFRSBDPSA-N	277.364	2.540	0	50	CFAA	
Cc1ccsc1C(=O)NCCCO[C@H]1CCCCO1	241465938	NTDDTAGOVUFPHQ-LBPRGKRZSA-N	283.393	2.720	0	50	CFAA	
C[C@@H]1CC(=O)N(Cc2ccc(Cl)c3cccnc23)C1=O	134734286	LRHHUEHRPPJKKQ-SECBINFHSA-N	288.734	2.783	0	50	CFAA	
CC(C)Oc1ccccc1-c1cc(N(C)C)ncn1	426370473	JSZUIPGRRYSQIR-UHFFFAOYSA-N	257.337	2.997	0	50	CFAA	
C[C@H]1CCN(c2cnccn2)CCN1Cc1ccccc1	266198400	INXNERIAPVQRCT-HNNXBMFYSA-N	282.391	2.577	0	50	CFAA	
Cc1nc2ccc(-c3nc([C@H]4CCOC4)no3)cc2nc1C	96164270	QEOKIKRABBWCGO-LBPRGKRZSA-N	296.330	2.801	0	50	CFAA	
CCCO[C@@H](C)CNC(=O)Nc1cccc(N(C)C)c1	96180921	FNYOKDRBMWRKAQ-LBPRGKRZSA-N	279.384	2.689	0	50	CFAA	
Cc1cnc(N)nc1N1CC[C@@H](c2ccccc2F)C1	91536092	DDARQEABRYOIQL-LLVKDONJSA-N	272.327	2.500	0	50	CFAA	
CCN(Cc1ccc2[nH]ccc2c1)S(=O)(=O)CC(C)C	241316933	LWEQFJGNNLRVAI-UHFFFAOYSA-N	294.420	2.976	0	50	CFAA	
COc1cccc(-n2cc(Br)ccc2=O)c1	255189340	PEZOPYWTUISGGZ-UHFFFAOYSA-N	280.121	2.609	0	50	CFAA	
Cc1cnc(CN(C)CCC[C@@H]2CCCO2)c(C)c1O	253536767	NTBFNUYIYOFFFK-CQSZACIVSA-N	278.396	2.795	0	50	CFAA	
CCOC(=O)c1nc2cccc(Br)n2c1CC	261508024	OZEKBDXKRBREKA-UHFFFAOYSA-N	297.152	2.836	0	50	CFAA	
C[C@@H](CCc1c[nH]c2ccccc12)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O	534588982	JAVXYRZUUPHHJF-ZYIUAKIQSA-N	298.386	2.751	0	50	CFAA	
CC[C@H]1CCC(=O)C[C@@H]1n1cc(Br)cn1	725361320	MULLZTXPRLEIFI-KWQFWETISA-N	271.158	2.966	0	50	CFAA	
CC1=C(CN2CCn3nc(CO)cc3C2)C(C)(C)CCC1	828839151	SHPZMYWEKVVYAU-UHFFFAOYSA-N	289.423	2.718	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(C)nc(C)n1)c1ccc(C)cn1	584895914	HOQQHICLYSVMSK-CYBMUJFWSA-N	284.363	2.678	0	50	CFAA	
CC1(C(=O)NCC2CCN(C[C@@H]3CC=CCC3)CC2)CC1	827654735	REBDBINYXWFCJU-MRXNPFEDSA-N	290.451	2.971	0	50	CFAA	
Cc1c(F)cccc1C(=O)NCc1cncn1C1CC1	670457871	LELSMVCDLRJQDC-UHFFFAOYSA-N	273.311	2.596	0	50	CFAA	
CN(CC12CNC(C1)C2)[C@H]1CCCc2ccccc21	1875312300	KCABVDHZRVZXRI-WIHSUSGWSA-N	256.393	2.748	0	50	CFAA	
C=CC(=O)N(Cc1ccoc1)C[C@@]1(C)CCO[C@@H]1C1CC1	1875374448	QWTNVQYDLVAJIT-IAGOWNOFSA-N	289.375	2.999	0	50	CFAA	
C[C@@H](NCc1nn(C)cc1Cl)c1ccc(F)c(O)c1	1875284866	RLELQDFZMNITKB-MRVPVSSYSA-N	283.734	2.769	0	50	CFAA	
CN1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1C[C@@H]1C1CCCCC1	887268677	RJMTUFHKGKGAFG-YLFCFFPRSA-N	290.451	2.898	0	50	CFAA	
CC(C)c1ccccc1OCCCN1CCOCC1	19770633	AACCLQVUHPXNBR-UHFFFAOYSA-N	263.381	2.911	0	50	CFAA	
C[C@@H]1C[C@@H](CNC(=O)N(C)Cc2ccccc2)CCO1	271461155	BTEMUTGXBIVGTL-HIFRSBDPSA-N	276.380	2.643	0	50	CFAA	
C[C@@]1(Cc2ccccc2)CCCN1C(=O)c1cn[nH]c1	186226816	RWGGWDXFXCBSGK-INIZCTEOSA-N	269.348	2.647	0	50	CFAA	
CC(C)Nc1cccc(F)c1NC(=O)c1ccn(C)n1	585126849	JYDUTLMDNXSLOU-UHFFFAOYSA-N	276.315	2.632	0	50	CFAA	
Cc1[nH]nc(Cl)c1C(=O)NCCOC1CCCCCC1	585129316	FQGUPFFNBCPFQT-UHFFFAOYSA-N	299.802	2.841	0	50	CFAA	
COc1ccccc1CC(=O)N1CCSCC[C@@H]1C	189955844	DNPDHHWQQIGXGK-LBPRGKRZSA-N	279.405	2.592	0	50	CFAA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cccc3cc[nH]c23)C1	643773062	BHBPHPWXEWJSFU-CABCVRRESA-N	296.374	2.853	0	50	CFAA	
COc1ncc(NCc2sccc2Cl)cc1C(N)=O	192754182	BWFSYHHBEQLQRK-UHFFFAOYSA-N	297.767	2.516	0	50	CFAA	
Cc1c([C@H](NCc2nnn(C)n2)C(C)C)oc2ccccc12	193476331	HIWDUTOYPJFNLP-OAHLLOKOSA-N	299.378	2.752	0	50	CFAA	
C[C@H](C(=O)N(CC(=O)O)CC(C)(C)C)c1ccccc1	659781503	LVQDRBMSYIOIAJ-LBPRGKRZSA-N	277.364	2.749	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN[C@@H]1CCN(c2ccccc2)C1	1506431528	NSESCLFKVNXACH-MRXNPFEDSA-N	298.434	2.828	0	50	CFAA	
c1cncc([C@H](CNc2cnccn2)N2CCCCC2)c1	1506397344	RZCIVZGIEDBKCZ-HNNXBMFYSA-N	283.379	2.511	0	50	CFAA	
COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)C=C(C)C	145707	QRDAIAHCOSCGAW-VOTSOKGWSA-N	277.276	2.814	0	50	CFAA	
CCCO[C@@H]1CCCN(c2ccc(C(C)C)nn2)C1	1529167887	QQESTDZRSPOBCC-CYBMUJFWSA-N	263.385	2.995	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2cc(Cl)c(N)cc2F)C1	1875273705	HXEUCJFMVXIOLV-MRVPVSSYSA-N	270.735	2.933	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1C[C@@H]2CNC(=O)C[C@@H]2C1	1800413402	FZQINOVYNXOPPM-RBBJEVKSSA-N	276.424	2.747	0	50	CFAA	
Cc1c(C(=O)N2CCCC[C@@H]2CO)cnc2ccccc12	1614425719	FXLKJIUWMAWMBN-CYBMUJFWSA-N	284.359	2.530	0	50	CFAA	
CC(C)c1oncc1NC(=O)c1ccn(C(F)F)n1	1615550842	WPBVLBIXOCGRRX-UHFFFAOYSA-N	270.239	2.642	0	50	CFAA	
COc1ccccc1Cc1nnc2n1CC(C)(C)CC2	1616037435	BEBRWJHRRVXTAX-UHFFFAOYSA-N	271.364	2.850	0	50	CFAA	
COc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1C	1775971288	MSPXGXVMAAOWQY-UHFFFAOYSA-N	296.319	2.910	0	50	CFAA	
COCCCNc1ncnc2c1oc1ccccc12	5253823	TZKMQDPWGIUXSS-UHFFFAOYSA-N	257.293	2.824	0	50	CFAA	
OC12C[C@H]3C[C@@H](C1)CC(NCc1ccccc1)(C3)C2	13728136	ILOBSLACVDHHLE-RYTJFDOTSA-N	257.377	2.860	0	50	CFAA	
Fc1ccc(-c2ccc(CNc3nc[nH]n3)o2)cc1	16579063	XTPKCRXXTFNZQH-UHFFFAOYSA-N	258.256	2.816	0	50	CFAA	
CCCCc1ncc(-c2nccn2-c2cn(C)nc2C)[nH]1	1857687849	IDMZJPVAXWYDEC-UHFFFAOYSA-N	284.367	2.647	0	50	CFAA	
Cc1noc(-c2ccccc2OC[C@H]2CC3CCN2CC3)n1	1857690252	YIUVJYOVEVTUEI-CQSZACIVSA-N	299.374	2.908	0	50	CFAA	
CCc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1	450550	WNWHAXWVEYGZNS-KGLIPLIRSA-N	273.332	2.855	0	50	CFAA	
CCCCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1C	2999095	AFTFCUMUZRVDFS-UHFFFAOYSA-N	294.376	2.696	0	50	CFAA	
O=C(NCCc1cccnc1)N1CC[C@H](c2ccccc2)C1	120320914	WXQZWGACYSPAIS-KRWDZBQOSA-N	295.386	2.823	0	50	CFAA	
Clc1cccc2c(I)n[nH]c12	14983471	FTMZPQUNZZQFMX-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
O=C(COc1ccc(CO)cc1Cl)Nc1ccccc1	470972	ARSZHMRVBMMVPC-UHFFFAOYSA-N	291.734	2.850	0	50	CFAA	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1	4484395	JDTVWPKUSSVTKG-NHYWBVRUSA-N	269.300	2.854	0	50	CFAA	
Cc1nccn1Cc1cc(Cl)c2c(c1)OCCO2	123528600	DZLCYFJTFJXALQ-UHFFFAOYSA-N	264.712	2.664	0	50	CFAA	
CCNc1nc(C(=O)N2CC(CC)(CC)C2)cs1	295224782	BQYSOLVYZJNPQO-UHFFFAOYSA-N	267.398	2.837	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1F)[C@@H]1CCCC[C@H]1O	72116039	XDLVXQDYWQLTNH-CHWSQXEVSA-N	285.746	2.855	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)o1	82580	NVWWYVKOQDKIOB-UHFFFAOYSA-N	273.288	2.920	0	50	CFAA	
O=C(CNC(=O)c1ccccc1)Oc1cccc(Cl)c1	332306	DUZZSWYNRSSSSL-UHFFFAOYSA-N	289.718	2.675	0	50	CFAA	
N=[S@]1(=O)CCN(C[C@@H]2CC23CC3)c2ccccc21	2325771791	QGCJMCBORHTXGT-VOJFVSQTSA-N	262.378	2.712	0	50	CFAA	
CC[C@@H]1CN[C@H](c2nc(-c3ccc4c(c3)CCO4)no2)C1	2325777284	SJMFQLRYSJXZLK-GWCFXTLKSA-N	285.347	2.732	0	50	CFAA	
Cc1nccn1S(=O)(=O)c1cc(Cl)ccc1Cl	49507	RIHWZWGXMYJUHO-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
COc1ccc2c(CCNC(=O)c3ccco3)c[nH]c2c1	77293	MCEJKQYUNAUZDX-UHFFFAOYSA-N	284.315	2.742	0	50	CFAA	biogenic
O=C(CNC(=O)c1ccccc1)c1ccc(Cl)cc1	146805	XXSLUUOBRKBEHT-UHFFFAOYSA-N	273.719	2.953	0	50	CFAA	
Cc1cc(=O)n(-c2ccccc2)n1-c1ccccc1	309639	CUKIVZPMDBQMFQ-UHFFFAOYSA-N	250.301	2.937	0	50	CFAA	
Cc1cc(CC(=O)Nc2ccc(Cl)cc2)on1	407615	OBAMGSYUTSBBBB-UHFFFAOYSA-N	250.685	2.818	0	50	CFAA	
CC(C)(C)c1nnc(SCC(=O)c2ccncc2)o1	408204	WJIWQOSPLRVMKI-UHFFFAOYSA-N	277.349	2.737	0	50	CFAA	
CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O	1075145	AYABLUNTCTZVKH-UHFFFAOYSA-N	286.331	2.574	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C	1067370	HKSSGKHOXWEHSD-CHWSQXEVSA-N	297.420	2.861	0	50	CFAA	
C[C@H]1Cc2cc(C(=O)Nc3nccs3)ccc2O1	2555330	ZRBQZXRFNTYUEY-QMMMGPOBSA-N	260.318	2.719	0	50	CFAA	
O=C(COc1ccc2c(c1)CCC2)Nc1ccccn1	4750411	DQAUCODFBVGVAG-UHFFFAOYSA-N	268.316	2.588	0	50	CFAA	
Cc1cc(C)cc(NC2=NC(N)=NC3(CCCCC3)N2)c1	6549386	YGRSHCRKYDOMSA-UHFFFAOYSA-N	285.395	2.650	0	50	CFAA	
CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1ccncc1	7495723	ZJASFCKKATZJSV-MRXNPFEDSA-N	284.359	2.864	0	50	CFAA	
CC[C@@H](C)CN(C)CC(=O)NCc1cccc(Cl)c1	111253534	MWKNWUKWHXUHEG-GFCCVEGCSA-N	282.815	2.934	0	50	CFAA	
Cc1nc(SCC(=O)NCc2ccccc2)oc1C	8333811	WWAQKKKJEBCREE-UHFFFAOYSA-N	276.361	2.700	0	50	CFAA	
O=c1cc(N2CCCC2)cnn1Cc1ccc(Cl)s1	23145535	FZBLYRQNFHLQLH-UHFFFAOYSA-N	295.795	2.607	0	50	CFAA	
O=C(NC1(c2ccc(Cl)cc2)CCC1)[C@H]1CCOC1	50357709	UNESWCMHVZPKJR-NSHDSACASA-N	279.767	2.872	0	50	CFAA	
C[C@H](CCN1CCN(c2ncccn2)CC1)c1ccccc1	23282086	JBLYGOPLFJUOCM-MRXNPFEDSA-N	296.418	2.792	0	50	CFAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)c1ccncc1	10156072	CRKCKZBPPMRJGB-CQSZACIVSA-N	298.342	2.892	0	50	CFAA	
Cc1ccccc1C[C@@]1(CO)CCCN(c2ncccn2)C1	67894793	RMOHVDFRLFVHGI-SFHVURJKSA-N	297.402	2.607	0	50	CFAA	
Cc1c(NC(=O)Cc2cccc(Cl)c2)cnn1C	177256350	UWSCKODGCWTFLV-UHFFFAOYSA-N	263.728	2.563	0	50	CFAA	
COc1ccc(O)c(NC(=O)c2ccc3c(c2)N(C)CC3)c1	357633845	JIRHDDLHKCHXAG-UHFFFAOYSA-N	298.342	2.645	0	50	CFAA	
Cc1cccc(-c2nc(CN3CCC[C@H]3CO)c(C)o2)c1	67787997	QJNWZVJFTRVNJP-HNNXBMFYSA-N	286.375	2.915	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)OCc1ccccc1	77011679	WHBWAWHXIPKUMC-AAEUAGOBSA-N	277.320	2.508	0	50	CFAA	
Cc1cc(Cl)ccc1N1C(=O)[C@@H](C2CC2)N=C1O	328594774	BKCMNNFOXRRSQO-LLVKDONJSA-N	264.712	2.688	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@@](CO)(c3ccccc3)C2)n1	370287846	KGRFEJJICVDUCK-GOSISDBHSA-N	297.402	2.624	0	50	CFAA	
Cc1nnc(N[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)nc1C	330111776	RIZSZFQJYXYPOM-SOUVJXGZSA-N	266.348	2.629	0	50	CFAA	
Cc1ccccc1CC(=O)N1CC(c2ccccn2)C1	72129496	DJHTUZRTSOJOSI-UHFFFAOYSA-N	266.344	2.559	0	50	CFAA	
CCN1CCC(CCNC(=O)c2ccc(Cl)cn2)CC1	174114942	VYOMCSNCGPAWLV-UHFFFAOYSA-N	295.814	2.587	0	50	CFAA	
CC(C)Oc1ccccc1CN1CCCC[C@H]1C(=O)O	158370706	CTVJUPZKNMGLBI-AWEZNQCLSA-N	277.364	2.913	0	50	CFAA	
CC(C)c1cccc(OCC(=O)N2CC[C@H](N)C[C@@H]2C)c1	236795048	DNWGXADNNGRNIF-ZFWWWQNUSA-N	290.407	2.527	0	50	CFAA	
CC[C@@H](NC(=O)c1ccsn1)c1c(C)noc1C	333577139	QSACWZIVHPIVFA-SECBINFHSA-N	265.338	2.629	0	50	CFAA	
Cc1nc(C)c(C(=O)N(C)[C@@H](C)c2ccccn2)o1	174345050	RUKPRRHXEMOOIG-JTQLQIEISA-N	259.309	2.520	0	50	CFAA	
COC(=O)N(C)c1ccc(NCc2c(C)cnn2C)cc1	285437036	LAENZJAFICJBRJ-UHFFFAOYSA-N	288.351	2.543	0	50	CFAA	
Cc1nc2ccccc2c(N2CC[C@](F)(CO)C2)c1C	338421303	ONKHOPWDCBMRHV-MRXNPFEDSA-N	274.339	2.762	0	50	CFAA	
C[C@@H](O)CN(Cc1ccc(C(=O)O)cc1)C1CCCCC1	263564333	DWEMDZYTQAAHOD-CYBMUJFWSA-N	291.391	2.900	0	50	CFAA	
CC(C)Cn1c(CN)nnc1SCC[C@H]1CC1(F)F	426623022	PZOYMVCZHUPFPN-VIFPVBQESA-N	290.383	2.530	0	50	CFAA	
CCCCCNC(=O)N(C)[C@@H](COC)c1ccccn1	426395084	ABGVXKKTVKESKZ-AWEZNQCLSA-N	279.384	2.601	0	50	CFAA	
CCCN(CCOC)C(=O)NCc1ccc(C)c(C)c1	426514643	LEZSOMZNIVBWOL-UHFFFAOYSA-N	278.396	2.871	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CC[C@@H]4C[C@H]4C3)n[nH]2)cc1	619349726	WTIQKWKNMMJMSW-KGLIPLIRSA-N	281.359	2.867	0	50	CFAA	
CN1CCCC[C@H]1C(=O)NCCCSc1ccccc1	97575076	QVMYGEZMRGWVQQ-HNNXBMFYSA-N	292.448	2.769	0	50	CFAA	
Cc1cccc([C@@H](CNc2nnc(C)s2)N(C)C)c1	825213809	VUKJOJLSGZAXPT-CYBMUJFWSA-N	276.409	2.870	0	50	CFAA	
CCN1C[C@H](CN(C)c2ccc3ccccc3n2)CC1=O	823102702	WUUUTRGANFAWIO-ZDUSSCGKSA-N	283.375	2.539	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)Cc2cn[nH]c2)cc1	585136768	RPXJETISSZEETL-UHFFFAOYSA-N	264.350	2.507	0	50	CFAA	
O=C(Cc1cccnc1)Nc1ccnn1C1CCCC1	731958800	DACPGODGVKIVCH-UHFFFAOYSA-N	270.336	2.574	0	50	CFAA	
C[C@H](Cn1cnc2cccc(Cl)c2c1=O)N1CCCC1	584903065	AMTVAMYRBDWTRJ-LLVKDONJSA-N	291.782	2.534	0	50	CFAA	
C=CC(=O)N1CCC(Cc2cc(F)ccc2F)CC1	863971154	HAEFVIJOMQUIAK-UHFFFAOYSA-N	265.303	2.932	0	50	CFAA	
C[C@H](C1CC1)N(C)c1cnn(C(C)(C)C)c(=O)c1Cl	1548506788	KGNBXKSJLAYCFY-SECBINFHSA-N	283.803	2.886	0	50	CFAA	
CC(C)(C)n1c(NC(=O)c2ccncn2)nc2ccccc21	1343047231	TXUGVMNPFVCXOQ-UHFFFAOYSA-N	295.346	2.834	0	50	CFAA	
Cc1onc(-c2ccc(Br)cc2)c1CO	57555964	CLMXHCRMTIJBOM-UHFFFAOYSA-N	268.110	2.905	0	50	CFAA	in-vitro
Cn1ccc(CNc2nc(Cl)nc3ccccc23)n1	212256735	UDOLXAGMCJGGFE-UHFFFAOYSA-N	273.727	2.629	0	50	CFAA	
O=C1OCCN1c1cccc(Nc2ncncc2Cl)c1	302517957	AXYAXRRCRRXPRM-UHFFFAOYSA-N	290.710	2.830	0	50	CFAA	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](C)C[C@@H]2C)o1	408099353	VXVUWBDKAFJPIN-JFGNBEQYSA-N	271.382	2.691	0	50	CFAA	
CN(C)C1(C(=O)Nc2cccc(C(F)F)c2)CC1	408524279	ZFFQOJGINXBZFS-UHFFFAOYSA-N	254.280	2.657	0	50	CFAA	
O=C(/C=C/[C@@H]1CCOC1)Nc1nc2ccsc2s1	408519569	QRNBBFODPIEHGA-FHKCNRDCSA-N	280.374	2.889	0	50	CFAA	
Cn1cc(-c2noc(C3(c4ccccc4)CC3)n2)ccc1=O	225319760	QDKIUOBDYRQLLD-UHFFFAOYSA-N	293.326	2.515	0	50	CFAA	
CO[C@@H](CNC(=O)Nc1ncccc1F)c1ccccc1	193900767	YJGPBFINSSMPAT-ZDUSSCGKSA-N	289.310	2.730	0	50	CFAA	
C[C@@H]1CCc2ccccc2[C@@H]1NC(=O)C[C@H]1CCN(C)C1	585132334	ULRCFFVEGJVDJE-HBUWYVDXSA-N	286.419	2.768	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)c2ncccc2F)C1	585102512	VJZCETGKKZHGMP-NSHDSACASA-N	282.384	2.969	0	50	CFAA	
CC1(C)CC[C@H](C(=O)N[C@H]2CCC23CCCC3)O1	336545285	IAJVCZSKAFJYBW-NEPJUHHUSA-N	251.370	2.783	0	50	CFAA	
CCOC(=O)/C=C(\C)Nc1ccc(OC)c(OC)c1	140404125	MBHFIOOFCDTZMD-CSKARUKUSA-N	265.309	2.583	0	50	CFAA	
Cc1ocnc1-c1nnc2n1C[C@H](c1ccccc1)C2	1775981377	RLWMIZKPEIQZCB-GFCCVEGCSA-N	266.304	2.581	0	50	CFAA	
CSc1cccc(NC(=O)c2snnc2C)c1	5239296	LJOSBZNFXLHVKN-UHFFFAOYSA-N	265.363	2.821	0	50	CFAA	
O=C(Nc1ccon1)c1cc(Br)cs1	16604615	XQRQHPGZHWOTLI-UHFFFAOYSA-N	273.111	2.751	0	50	CFAA	
CN(C)C[C@H]1[C@H]2CN(C3CCCCCC3)C[C@]23CC[C@H]1O3	1875248593	ZLTXPXIAOGZDDP-BSDSXHPESA-N	292.467	2.750	0	50	CFAA	
Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	2244140	JYRWNPUFECDJCX-GFCCVEGCSA-N	279.336	2.515	0	50	CFAA	in-vitro
CCn1ncc(NC(=O)[C@]2(c3ccccc3)CCCO2)c1C	828953838	ZVMDYGDTGHIHLK-QGZVFWFLSA-N	299.374	2.856	0	50	CFAA	
O=C(c1ccns1)N1CCC[C@@H]1c1ccccn1	1262605391	WGXHMUHQWDAHDJ-LLVKDONJSA-N	259.334	2.515	0	50	CFAA	
C[C@H]1CC[C@@H](CO)CN1c1ccc(C(F)(F)F)cn1	225590884	ZZHHLZCPGUXOEL-VHSXEESVSA-N	274.286	2.698	0	50	CFAA	
CC(C)Oc1ccccc1CN1CCC[C@H]1C(=O)O	236667442	RBHVFIRNORTZKQ-ZDUSSCGKSA-N	263.337	2.523	0	50	CFAA	
COC1(C(=O)Nc2cccc(C(=O)O)c2)CCCCC1	262742520	ADQNEMITZQHIEB-UHFFFAOYSA-N	277.320	2.673	0	50	CFAA	
OC[C@@H](NCc1ccccc1F)c1ccsc1	349619290	ZJOGBZHIMNJPCH-CYBMUJFWSA-N	251.326	2.710	0	50	CFAA	
O=C(NC1(CO)CCCCC1)c1cc(F)cc(Cl)c1	534662654	RLSFMSYQJLDQCS-UHFFFAOYSA-N	285.746	2.904	0	50	CFAA	
Cn1nc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NC1CC1	4745515	KCRGYWVYKTWYDA-UHFFFAOYSA-N	299.418	2.780	0	50	CFAA	
O=C(O)c1cccc(NCCOc2ccc(Cl)cc2)n1	2325826635	HQOWWPKJIDOOKD-UHFFFAOYSA-N	292.722	2.924	0	50	CFAA	
CC[C@@H](C(=O)Nc1nccn1CC)c1c(C)noc1C	414015586	YQVZYBXEMBSKOR-LLVKDONJSA-N	276.340	2.640	0	50	CFAA	
O=C(COc1ccccc1Br)N1CCCCC1	141161	BGCVVJSAHJGHBI-UHFFFAOYSA-N	298.180	2.840	0	50	CFAA	
Cc1cc(O)c(C(=O)COc2ccccc2)c(O)c1	315343	USBIMTXZHQUULO-UHFFFAOYSA-N	258.273	2.668	0	50	CFAA	
COc1cc(NC(=O)C(F)(F)F)c(OC)cc1Cl	340579	NUSHEQDDTKHUEP-UHFFFAOYSA-N	283.633	2.858	0	50	CFAA	
CCC(=O)Oc1ccc2c(C)c(CC)c(=O)oc2c1	449650	GKRXCVMIJYRTJD-UHFFFAOYSA-N	260.289	2.979	0	50	CFAA	
C[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1ccccc1	455046	OIUSIEJWQBOEOK-NSHDSACASA-N	285.299	2.576	0	50	CFAA	
COc1ccccc1CNC(=O)c1ccc(C)s1	1053755	FVRKLALAZRHZRQ-UHFFFAOYSA-N	261.346	2.995	0	50	CFAA	
CC(=O)NC(=O)N[C@@H](Cc1ccccc1)c1ccccc1	1761742	CRNDPVVMMQFYIS-INIZCTEOSA-N	282.343	2.816	0	50	CFAA	
Fc1ccc([C@H]2CCN2Cc2ccn3ncnc3c2)cc1	2356134266	GSJOJSMJILGDGC-OAHLLOKOSA-N	282.322	2.815	0	50	CFAA	
CCOC(=O)c1c(NC(=O)CC)sc2c1CCCC2=O	3902219	RFSLXCONCHROQW-UHFFFAOYSA-N	295.360	2.792	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2cccc(C)c2)CC1=O	9194251	MJWSTIRLOOWZLN-ZDUSSCGKSA-N	274.364	2.582	0	50	CFAA	
COc1ccc(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1	100591248	JSCDQNGJAQOHAI-OLZOCXBDSA-N	291.734	2.717	0	50	CFAA	
Cn1ncc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc21	20513699	BOESMENYGUZHOR-UHFFFAOYSA-N	266.226	2.982	0	50	CFAA	
COc1ccc([C@H](C)N(C)C(=O)/C=C/c2cnn(C)c2)cc1	67605888	XHZHQRLLBYXTIF-KADSFNECSA-N	299.374	2.662	0	50	CFAA	
CCC(=O)c1cccc(CC[C@H]2CCS(=O)(=O)C2)c1	82091506	VERBCWGYAPGODG-ZDUSSCGKSA-N	280.389	2.647	0	50	CFAA	
Cc1nc(Nc2cccc(F)c2)cc(-n2cccn2)n1	299996	ZVVKHCAZXWEZGM-UHFFFAOYSA-N	269.283	2.853	0	50	CFAA	
O=C(NC1CC1)[C@H]1CCCN1Cc1ccc2c(c1)CCCC2	430028197	UVNOMGACGSTAAI-GOSISDBHSA-N	298.430	2.808	0	50	CFAA	
CC(C)Oc1ncccc1C(=O)N(C)Cc1ccccn1	328590650	QYORJJXIHNAWFA-UHFFFAOYSA-N	285.347	2.536	0	50	CFAA	
Cc1nc(CC(C)C)c(C(=O)N2CCC[C@@](C)(O)C2)s1	152951476	RXHHKTLTHNYXQS-OAHLLOKOSA-N	296.436	2.637	0	50	CFAA	
CCCn1ccnc1CN(C)[C@@H](C)c1ccncc1	214983823	VAXOFLKUDZRDRZ-ZDUSSCGKSA-N	258.369	2.881	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)N[C@@H]1CN(C3CC3)C[C@H]1C)C2	361551063	UMSWECZPKNAKIF-CXAGYDPISA-N	299.418	2.503	0	50	CFAA	
COc1cc(F)c(CN(C)Cc2cc(C)no2)c(F)c1	215314180	CZTFINCKIPTNFZ-UHFFFAOYSA-N	282.290	2.902	0	50	CFAA	
O=C(CCc1ccc(F)cc1)NCC[C@H]1CCCCO1	181590936	FWGVWQFENDTNEN-OAHLLOKOSA-N	279.355	2.834	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)N(C)C(=O)c1cc(C(C)C)on1	72174118	OMYKJGMCCMTHNT-LLVKDONJSA-N	290.367	2.971	0	50	CFAA	
O=C(Cc1ccncc1)N1CCC[C@H]1c1ccco1	336382039	NBFOTUXDHDHCCL-ZDUSSCGKSA-N	256.305	2.581	0	50	CFAA	
CC[C@H]1OCCC[C@H]1c1nc(-c2nccc(C)n2)no1	289258617	QNYMLNDXAURKQU-GHMZBOCLSA-N	274.324	2.508	0	50	CFAA	
CCc1ccccc1OC1CN(c2ccc(C)nn2)C1	96166934	OEFTXXZVCLORIB-UHFFFAOYSA-N	269.348	2.615	0	50	CFAA	
CNC[C@H]1CCN(C(=O)/C=C/c2cc3ccccc3o2)C1	179002740	IUAZXTRVQYDOPV-KTRBRXNASA-N	284.359	2.514	0	50	CFAA	
CCOC(=O)c1nc2c(s1)CCOc1ccccc1-2	95802936	BQLRJBAWTHBEMS-UHFFFAOYSA-N	275.329	2.922	0	50	CFAA	
c1cc(-c2nc(-c3ccncc3)no2)cc(-n2cccn2)c1	95374387	BJICUPMHYWHSBH-UHFFFAOYSA-N	289.298	2.984	0	50	CFAA	
COc1ccc(-c2cn(C[C@H]3CCCCO3)nn2)c(C)c1	91587299	NCNQUBHHAURAHI-CQSZACIVSA-N	287.363	2.831	0	50	CFAA	
CCCn1cc(-c2nc(CSC)no2)c(C)n1	96164899	QQVIIZCIEGHQBH-UHFFFAOYSA-N	252.343	2.515	0	50	CFAA	
O=[n+]1c2c(n(O)c3ccc(C(F)(F)F)cc31)CCCC2	526055764	KVNTXXAIAUPYCW-UHFFFAOYSA-N	285.245	2.691	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299740279	XWLPDOVOLCZLJI-ZYHUDNBSSA-N	278.421	2.825	0	50	CFAA	
CSCC[C@H](C(=O)Nc1ccccn1)n1cccc1	263588687	XEHKZFWGGRYYBG-GFCCVEGCSA-N	275.377	2.816	0	50	CFAA	
Cc1ccc(-c2cccc(C[C@H](CN)CO)c2)cc1	629732576	RGENMXINFKMZPW-OAHLLOKOSA-N	255.361	2.772	0	50	CFAA	
C[C@@H](CCCC(C)(C)O)NC(=O)Nc1cncc(F)c1	299795326	LCHYWHWOHATURL-JTQLQIEISA-N	283.347	2.672	0	50	CFAA	
Cc1ccc([C@]2(C(=O)NC(C)(C)C(=O)O)CC2(C)C)cc1	299793639	IBENOPXQIFADSO-KRWDZBQOSA-N	289.375	2.642	0	50	CFAA	
Cc1ncsc1CCc1nc(-c2ccco2)n[nH]1	825284782	MFDKFQKJARVVHX-UHFFFAOYSA-N	260.322	2.615	0	50	CFAA	
Cc1cc(CNC(=O)[C@H](C)N(C)C2CCCCC2)ccn1	584900932	OHIUAMRZFSITCT-AWEZNQCLSA-N	289.423	2.659	0	50	CFAA	
CC[C@H](OC)C(=O)N(C)Cc1ccc2ncccc2c1	584894830	XHNZMFUXLXCQPG-HNNXBMFYSA-N	272.348	2.618	0	50	CFAA	
O=C(c1ccccc1-n1cnnc1)N1C[C@H]2CCC[C@@H](C2)C1	670474216	PYZLRXOOAUMKMX-KBPBESRZSA-N	296.374	2.530	0	50	CFAA	
CC[C@H](NC(=O)Cc1cccs1)c1ncc(C)[nH]1	670448461	ZQOLIDZLLZZSMO-NSHDSACASA-N	263.366	2.590	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)N[C@@H]1CCCc2cn[nH]c21	268931360	FKLYCAJWIYKHSL-CYBMUJFWSA-N	289.766	2.799	0	50	CFAA	
CC1(C)Cc2cccc(OC[C@@H]3C[N@]3CC3CC3)c2O1	1875378679	IZQZXLPTZXGGSX-KSSFIOAISA-N	273.376	2.873	0	50	CFAA	
Cc1nc(C)c(C)c(NC[C@]2(c3ccccc3)C[C@H](O)C2)n1	895594599	DHQXIJINOKANLW-SAABIXHNSA-N	297.402	2.906	0	50	CFAA	
C[C@@]1(NC(=O)c2c[nH]c3ccccc3c2=O)CC=CCC1	1337597324	HDRCTLYIANKVIS-QGZVFWFLSA-N	282.343	2.757	0	50	CFAA	
O=C(Cn1nnc2ccccc21)N[C@@H]1CC[C@H]2CCC[C@@H]2C1	1362181639	UDPPWSNVRZCHOW-MGPQQGTHSA-N	298.390	2.516	0	50	CFAA	
c1ccc(CCCN2CC[C@@H]3NCCC[C@@H]3C2)cc1	82729022	NMHGTASCHLGLDR-SJORKVTESA-N	258.409	2.693	0	50	CFAA	
Clc1cncc(Cl)c1CN1CC[C@H]2CC[C@@H](C1)N2	97675486	HPEWJRUYZXXZBR-ZJUUUORDSA-N	286.206	2.715	0	50	CFAA	
COc1ccc([C@@H]2CCCN2c2ncnc3[nH]ncc23)cc1	301072710	HZACORAZIATDSO-AWEZNQCLSA-N	295.346	2.703	0	50	CFAA	
C[C@@H](O)c1cccc(OCCO[C@@H]2CCCCO2)c1	170620304	RUJWSMZEQKODCY-IUODEOHRSA-N	266.337	2.662	0	50	CFAA	
COc1nccc2c(NC(=O)COC(C)C)cccc12	412408222	HCBQEMXJOMEMOT-UHFFFAOYSA-N	274.320	2.607	0	50	CFAA	
Fc1cccc(F)c1CCCN1CCc2nocc2C1	585122452	ITNGLYDPXDOSNR-UHFFFAOYSA-N	278.302	2.944	0	50	CFAA	
Cc1ccc(C(=O)N(C)CCN(C)C2CCCC2)cc1O	1506415381	BGPPRVXYAFMEEX-UHFFFAOYSA-N	290.407	2.647	0	50	CFAA	
CCCCN(Cc1ccsc1)C(=O)Cc1nonc1C	1506420725	AVSGKLOLUNGFAK-UHFFFAOYSA-N	293.392	2.811	0	50	CFAA	
CCCc1cnc(C)nc1NC[C@@H]1COc2ccccc2O1	1529167015	CZZOKLAXGBMNGG-CQSZACIVSA-N	299.374	2.989	0	50	CFAA	
COc1cnc(-c2cc3ccccc3nc2OC)nc1	1875244095	LYTNEBOGQRQYRF-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
Cc1cccc(NC(=O)N2CC[C@@H]2C(F)(F)F)n1	606444429	BJAFNFNCFVKEQP-MRVPVSSYSA-N	259.231	2.559	0	50	CFAA	
OC1(CNCc2ccc(Cl)c(Cl)c2)CCOCC1	112717030	SDWMQKBIMULRHD-UHFFFAOYSA-N	290.190	2.625	0	50	CFAA	
CC(C)CCC(=O)N1CC[C@H](C(=O)O)[C@H]2CCC[C@@H]21	630278740	HPWYLCMOTJGOGB-AGIUHOORSA-N	267.369	2.524	0	50	CFAA	
COC1(OC)CC(CN[C@H]2CCc3cccc(C)c32)C1	1615552211	SEDNQWPYGDTKFF-HNNXBMFYSA-N	275.392	2.971	0	50	CFAA	
Cc1cncc(CCc2nc([C@@H]3CCCCO3)no2)c1	1616039029	RWAYFBUJAMGUIS-ZDUSSCGKSA-N	273.336	2.800	0	50	CFAA	
CN(C)CCCOc1ccc(C(=O)C2CCOCC2)cc1	1772818402	RZTQNTLMAUBZCY-UHFFFAOYSA-N	291.391	2.626	0	50	CFAA	
CC(=O)c1cnc(NCCCc2ccco2)nc1C	1772704338	LSHZJMKYQIGAGJ-UHFFFAOYSA-N	259.309	2.625	0	50	CFAA	
Cc1ccc(C(=O)NCCSc2ccccn2)cc1	5337345	XEHNGDOBCWUHFG-UHFFFAOYSA-N	272.373	2.912	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1C	11690137	GNEPPYRXWMIBCT-UHFFFAOYSA-N	292.770	2.759	0	50	CFAA	
O=C(NCCc1c[nH]c2ccccc12)c1ccccc1O	12031904	XBPYTDZHCNJRBY-UHFFFAOYSA-N	280.327	2.846	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)NCCN1CCCCC1	16580498	SGIZVLXJLGXQLN-UHFFFAOYSA-N	296.798	2.564	0	50	CFAA	
Cc1cc(C[C@H](C)NC(=O)Nc2ccc(C)c(F)c2)n[nH]1	158053014	KBJZTTYTYLPYOR-JTQLQIEISA-N	290.342	2.918	0	50	CFAA	
CCn1nc(C2CCCC2)nc1-c1cnc2cccnn12	1857680425	NFMOUXJBMZBDFE-UHFFFAOYSA-N	282.351	2.665	0	50	CFAA	
Cc1cncc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)c1	626016794	LYXVZPIRUODJGT-HRCADAONSA-N	264.328	2.914	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2F)N(C(=O)[C@@H]2CC[C@@H](N)C2)C1	237497803	ROIWZJVOVMDVGL-BRXULGCHSA-N	290.382	2.863	0	50	CFAA	
Cc1ccc(CC(=O)N2CCCC[C@@H]2CCC(=O)O)s1	237667610	RRKLERCJSVAPDH-GFCCVEGCSA-N	295.404	2.845	0	50	CFAA	
Cc1ccc([C@H]2CCC[C@H]2N(C)S(C)(=O)=O)cc1	253426324	DUASWZZTEDIHOH-ZIAGYGMSSA-N	267.394	2.523	0	50	CFAA	
O=C(Nc1ncccn1)c1ccc(Cl)c2cccnc12	390833642	KTSJGQDTOHXWQU-UHFFFAOYSA-N	284.706	2.931	0	50	CFAA	
O=C(Nc1nc[nH]n1)c1cccc(OCc2ccccc2)c1	6697557	KPKIDGGNVPSBGS-UHFFFAOYSA-N	294.314	2.636	0	50	CFAA	
CN1CC[C@@H](CN2CCC(OCc3ccccc3)CC2)C1	20535327	JSQOPRTXVVOROJ-QGZVFWFLSA-N	288.435	2.619	0	50	CFAA	
Fc1ccccc1CN1CCC[C@H](NCC2CC2)C1	32498389	FULPGXYCFNVAGN-HNNXBMFYSA-N	262.372	2.790	0	50	CFAA	
CC(=O)c1ccccc1-c1cc(-n2cccn2)ncn1	32541544	LQIXYSJAYSEZEJ-UHFFFAOYSA-N	264.288	2.532	0	50	CFAA	
FC(F)(F)c1nccc(NCCc2cccnc2)n1	91574842	MWZWFAMCVNDHQW-UHFFFAOYSA-N	268.242	2.545	0	50	CFAA	
CC1(C)CC(N[C@H]2CCC23CCOCC3)CC(C)(C)N1	374291318	JURNGOBWOLITFE-AWEZNQCLSA-N	280.456	2.844	0	50	CFAA	
O=C(NCc1ccccc1F)C(=O)c1c[nH]c2ccccc12	4751579	ZMKDYQONTIIETL-UHFFFAOYSA-N	296.301	2.806	0	50	CFAA	
C[C@@H]1CC[C@@H](CC(=O)OCCCc2cncs2)OC1	2325796742	IJBKNHTWAJORMN-NEPJUHHUSA-N	283.393	2.824	0	50	CFAA	
CC(C)(C)[C@@H]1COCCN(Cc2n[nH]c3c2CCCC3)C1	2325803819	DGGNREFOWQOJDG-ZDUSSCGKSA-N	291.439	2.783	0	50	CFAA	
c1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1	308188	JURUPNXBIQBZGW-UHFFFAOYSA-N	293.374	2.865	0	50	CFAA	
CC(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1	316331	YEBMEYVHUQQCII-UHFFFAOYSA-N	269.260	2.955	0	50	CFAA	
COc1ccccc1OCCCC(=O)NCc1ccco1	1892988	RJDJDMVGSTZFBH-UHFFFAOYSA-N	289.331	2.764	0	50	CFAA	
CCN(CC)CCOC(=O)Nc1ccc(C)cc1	2171804	XOAUJURPOOZDDB-UHFFFAOYSA-N	250.342	2.885	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NCCc1ccc(F)cc1	2550746	OSANTABJSUVZJH-CYBMUJFWSA-N	287.334	2.952	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)NCc1ccccn1	2774408	YAVIKMAXJOSFBL-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2ncccc2C)cc1	4411686	ATNIAODOIGYXEH-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
Cc1ccccc1NC(=O)OC[C@H]1CCCN(C)C1	4566644	MKOBWIXMVSJNJZ-ZDUSSCGKSA-N	262.353	2.885	0	50	CFAA	
C[C@@H](C(=O)O)n1c(C(F)(F)F)nc2ccccc21	4002933	VUNRUXVPLDGGOY-LURJTMIESA-N	258.199	2.701	0	50	CFAA	
CC[C@H](Nc1ncnc2c1oc1ccccc12)C(=O)O	6168129	UGRPWCYTNUVERB-VIFPVBQESA-N	271.276	2.651	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1	7636287	VFTQWCJTJYHRER-SFHVURJKSA-N	297.398	2.793	0	50	CFAA	
COc1cc(Cl)ccc1CN1CCC[C@@](C)(CO)C1	225469370	AKKGIASRBFCNHM-OAHLLOKOSA-N	283.799	2.943	0	50	CFAA	
C/C(=C\c1ccccc1)CN(C)Cc1nnc(C)o1	351654390	YWVXKVRNNQHSSI-FMIVXFBMSA-N	257.337	2.913	0	50	CFAA	
CC[C@H]1CN(C(=O)Cc2ccc(SC)cc2)CCO1	172273059	YLRJCTKFNSTEDF-ZDUSSCGKSA-N	279.405	2.588	0	50	CFAA	
O=C(Cc1c[nH]c2ccccc12)Nc1cnc2n1CCCC2	67908014	JDJKLYJEGVTPMR-UHFFFAOYSA-N	294.358	2.882	0	50	CFAA	
COCCC[C@H]1CCCN(c2ncnc(C)c2C)C1	77298432	BHAFMHQDAXZDSO-CQSZACIVSA-N	263.385	2.736	0	50	CFAA	
COc1cc(C(=O)[C@H]2CCCCC2=O)cc(OC)c1OC	34412048	ISWILNMNCRJUMX-NSHDSACASA-N	292.331	2.654	0	50	CFAA	
Cc1cccc(Cl)c1NC(=O)c1cnc(N)s1	33359010	VVOXTERFTAJMAA-UHFFFAOYSA-N	267.741	2.939	0	50	CFAA	
Cc1nn(Cc2ccccc2)c(C)c1CNCc1cocn1	237638117	YWGWDRSFTHKXEN-UHFFFAOYSA-N	296.374	2.826	0	50	CFAA	
CC(C)=C(F)C(=O)N1CCC[C@](O)(C(F)(F)F)CC1	367457144	SVFKBTZXJQKISZ-LLVKDONJSA-N	283.265	2.556	0	50	CFAA	
COC(=O)c1ccc2[nH]c(-c3ccc(N)cc3)nc2c1	33559334	DNHHMXVALPQQRQ-UHFFFAOYSA-N	267.288	2.599	0	50	CFAA	
CCCc1cc(CN(C)C(=O)C[C@@H]2C=CCC2)[nH]n1	214988596	NJLSJZKVJAYCOY-GFCCVEGCSA-N	261.369	2.677	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCC[C@H]1c1cccnc1	335763796	ANQFFNRAJVBGHQ-AWEZNQCLSA-N	255.321	2.695	0	50	CFAA	
CC(C)(C)OC(=O)N1C(=O)C[C@H]1Cc1ccc(F)cc1	218915389	PYXZNBWBNAPAIH-GFCCVEGCSA-N	279.311	2.904	0	50	CFAA	
CCN(CCCCO)Cc1cccc2ncccc12	222577091	UAFGEZRLPFXBGY-UHFFFAOYSA-N	258.365	2.829	0	50	CFAA	
CCc1nnc(CN(C)C(=O)c2ccc3c(c2)CCCC3)o1	222481512	HNMHZVKFOGQTPQ-UHFFFAOYSA-N	299.374	2.783	0	50	CFAA	
CCc1nn(C)cc1-c1c(OC)cc(C)cc1OC	426382609	GACOROMMKJHEHP-UHFFFAOYSA-N	260.337	2.975	0	50	CFAA	
COC(=O)Cc1cc(Br)nc2ccccc12	224912350	GKQWOMGVADQJTI-UHFFFAOYSA-N	280.121	2.713	0	50	CFAA	
Cc1cnc(NCc2cc(C)nc(N3CCCC3)c2)nc1	291211973	VHEUATBPBNZFPW-UHFFFAOYSA-N	283.379	2.701	0	50	CFAA	
COCCc1nc(CC(C)C)nn1-c1ccccc1OC	222992180	BICPYJVEMMURSE-UHFFFAOYSA-N	289.379	2.663	0	50	CFAA	
C[C@H](c1cccc(-c2cnc3ncnn3c2)c1)N1CCCC1	426503451	SUJQWURJWUJFGB-CYBMUJFWSA-N	293.374	2.948	0	50	CFAA	
Cc1ncc(C(=O)N2Cc3sccc3CC2(C)C)[nH]1	335194563	HXVYKTRIPQPJRL-UHFFFAOYSA-N	275.377	2.757	0	50	CFAA	
O=C(CC1CCNCC1)NCC1CCCCCCC1	238134933	OCMGDBYFQWMTNS-UHFFFAOYSA-N	266.429	2.853	0	50	CFAA	
C[C@H](c1ccon1)N(C)C(=O)c1ccc2ccn(C)c2c1	91895409	HAUZFCMNAFWREX-LLVKDONJSA-N	283.331	3.000	0	50	CFAA	
C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]1(O)C(F)(F)F	261508840	XNCBBXNFTMSZIV-KCJUWKMLSA-N	283.290	2.557	0	50	CFAA	
CC[C@@H](NC(=O)C1(Cn2ccnc2)CC1)c1ncccc1C	534640814	PMVHALWSMKRBJX-CQSZACIVSA-N	298.390	2.634	0	50	CFAA	
CC[C@@]1(O)CCCN(C(=O)c2ccc(C)n2C(F)F)C1	584888842	MVEUEWPVWUYGPU-CQSZACIVSA-N	286.322	2.569	0	50	CFAA	
COC(=O)[C@H]1CCC[C@@]2(CCN(C(=O)OC(C)(C)C)C2)C1	725239531	URTNIPUBABBBRY-BLLLJJGKSA-N	297.395	2.977	0	50	CFAA	
Cc1cnn(CCNC(=O)c2c(C)oc3ccccc23)c1	185603797	LJBLWEAKNRWPCV-UHFFFAOYSA-N	283.331	2.676	0	50	CFAA	
Cc1cc(C(=O)NC2CCCCC2)c2nc(C)n(C)c2n1	1875306969	RODCKFUCHRDZOZ-UHFFFAOYSA-N	286.379	2.648	0	50	CFAA	
CCOC(=O)C1CC2(CC(NC(=O)OC(C)(C)C)C2)C1	72194320	WAMGAEMXOSKKMQ-UHFFFAOYSA-N	283.368	2.633	0	50	CFAA	in-vitro
CN(C)C(=O)c1n[nH]c(-c2cccc(-c3ccccc3)c2)n1	952969816	GJHDZUVWLQNDGM-UHFFFAOYSA-N	292.342	2.841	0	50	CFAA	
Cc1cnc2c(cnn2CC(=O)N2CCC[C@@H]3CCC[C@H]32)c1	895536477	DQRDHXJVZORCIZ-DZGCQCFKSA-N	298.390	2.531	0	50	CFAA	
CC(F)(F)CN1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1	1775987803	NYTHBPZCLLBIBV-SNVBAGLBSA-N	270.327	2.517	0	50	CFAA	
O=C(Nc1ccc(F)nc1Br)NC1CCC1	1775992346	LMKXBJQUTCGFAZ-UHFFFAOYSA-N	288.120	2.657	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CC(c3ccccc3)=NO2)cnc1C	1361495495	QKZZFOZPCQAMIV-MRXNPFEDSA-N	295.342	2.830	0	50	CFAA	
Cc1cccc2nc(N3CCOCC4(CC4)C3)oc12	1326491190	CESWIVPVDDJQDF-UHFFFAOYSA-N	258.321	2.753	0	50	CFAA	
Cc1cnc(N2CCC([C@](C)(O)C(F)(F)F)CC2)s1	559625938	ZWFDJLKAEDGSJL-NSHDSACASA-N	294.342	2.981	0	50	CFAA	
CN(C)c1ncnc2c1ncn2C/C=C/c1ccccc1	195523664	YAPAFSSUCZCHMF-RMKNXTFCSA-N	279.347	2.606	0	50	CFAA	
CN1CC[C@@H](c2nc(-c3cnccc3C(F)(F)F)no2)C1	664987341	UGPICVKNAQAAER-MRVPVSSYSA-N	298.268	2.570	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)CC(C)(C)CN1CCCC1	1506431410	VUVVODXFFMLZNA-INIZCTEOSA-N	282.472	2.999	0	50	CFAA	
Cc1nonc1CNC(=O)Cc1ccc(C2CCC2)cc1	1615614725	JUCBUYUYNDUROM-UHFFFAOYSA-N	285.347	2.504	0	50	CFAA	
C[C@@H](NC(=O)c1n[nH]cc1Cl)c1ccsc1	1857692238	VQTIRGBYTZRYRT-ZCFIWIBFSA-N	255.730	2.616	0	50	CFAA	
CC[C@]12C[C@@H]1CN(c1nc(-c3ccccc3)no1)C2	1772819697	ZZBGFSDNXOYNHS-IUODEOHRSA-N	255.321	2.973	0	50	CFAA	
Cc1ncc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)n1C	1772812910	RWNLEYWWFMMUIC-LLVKDONJSA-N	294.358	2.905	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](C)CCc2ccccc2)no1	13328511	GPLNKJISQPSLMZ-NSHDSACASA-N	258.321	2.734	0	50	CFAA	
CC(C)N(C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(C)C	5016913	SNBZINYNRFAMQQ-CQSZACIVSA-N	288.391	2.685	0	50	CFAA	
CC(=O)N1CCC(CCCC2CCN(C(C)=O)CC2)CC1	15442096	KAOIVSDKJYKCDH-UHFFFAOYSA-N	294.439	2.674	0	50	CFAA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC1	15480621	GGTNTYHRZBNKDA-UHFFFAOYSA-N	253.729	2.776	0	50	CFAA	
Cc1ccc(C)c(CN2CCN3CCC[C@@H]3[C@@H]2C)c1	19771290	YGQZJYWNJRYUID-DOTOQJQBSA-N	258.409	2.972	0	50	CFAA	
CC[C@@]1(C(=O)NCC2=CCCCC2)C[C@@H]2CC[C@H]1N2	1857695886	COKRHXNFGVBFHH-SQWLQELKSA-N	262.397	2.524	0	50	CFAA	
Cc1cc(C(=O)O[C@@H](C)c2ccc(Cl)cn2)on1	225447579	CINMLOWTOJMBHR-QMMMGPOBSA-N	266.684	2.949	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)Nc2ccc(F)cn2)s1	123415102	YEQHDTKPFWVAAP-QMMMGPOBSA-N	280.328	2.868	0	50	CFAA	
COc1ccccc1OC[C@@H](O)CN(C)C1CCCCC1	8844754	XMINUIDWVAVVHB-HNNXBMFYSA-N	293.407	2.699	0	50	CFAA	
CC(C)C[C@H](CCO)CNC(=O)N1C[C@@H]2CC=CC[C@H]2C1	245339073	QHIQDXVGLUKYFF-JYJNAYRXSA-N	294.439	2.639	0	50	CFAA	
Cc1cccc2c1CCN2C(=O)c1cc(O)cc(O)c1	133993622	ZRTDHLXYVXXFIJ-UHFFFAOYSA-N	269.300	2.609	0	50	CFAA	
O=C(Nc1cncc(C(F)(F)F)c1)[C@]12CCC[C@H]1NCC2	1650433124	ACGOCRMYYADYPE-YPMHNXCESA-N	299.296	2.571	0	50	CFAA	
CS(=O)(=O)Nc1ccccc1Cc1ccccc1	3387944	HUQHTOAITZQOGT-UHFFFAOYSA-N	261.346	2.649	0	50	CFAA	
C1CCCC2(CC1)CCN(CC[C@H]1COCCO1)C2	1775978377	MZWNAIVIVHAENH-HNNXBMFYSA-N	267.413	2.838	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1C[C@@]2(C)C(=O)O	1857784150	GHUVUMLNLXGPBT-BQVMBELUSA-N	283.368	2.791	0	50	CFAA	
CCOC(=O)c1c(C(F)F)nc2c(F)cccn12	1857781944	UOMZJHXJCULQSU-UHFFFAOYSA-N	258.199	2.588	0	50	CFAA	
COCCN[C@H](c1cncc(Br)c1)C1CC1	253393552	HTNIDKLWWWPPGD-LBPRGKRZSA-N	285.185	2.531	0	50	CFAA	
CCNCC1CCN(Cc2cc(F)ccc2C)CC1	157104344	KGZMHWCZECTIBR-UHFFFAOYSA-N	264.388	2.956	0	50	CFAA	
CSCCCNc1ccnc(C(F)(F)F)n1	91894699	HDFKNAZMMWCDTB-UHFFFAOYSA-N	251.277	2.660	0	50	CFAA	
COC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1	52096	ZWOPFGYQWPGCTC-GFCCVEGCSA-N	299.326	2.879	0	50	CFAA	
CC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1	83944	VWVPMNQXGPQPNV-UHFFFAOYSA-N	267.288	2.654	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1	235761468	OAPRFWXOTTXSCF-UHFFFAOYSA-N	293.706	2.870	0	50	CFAA	
COc1ccc(-c2nc(-c3cccnc3)no2)cc1OC	80645	IUSIHRYBWNGYSH-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
Cn1c(C[C@H](O)C(Cl)(Cl)Cl)nc2ccccc21	114763	CPMYYVNIXGXCGK-VIFPVBQESA-N	293.581	2.847	0	50	CFAA	
CCCN(CCC)C(=O)Cn1c(=O)sc2ccccc21	209198	NDBPVNWCAKZKIO-UHFFFAOYSA-N	292.404	2.712	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)NC2CCCCC2)c1	249038	HHIHCHLSRSZKQW-UHFFFAOYSA-N	261.321	2.674	0	50	CFAA	biogenic
CC(=O)NCCc1nc2ccccc2n1Cc1ccccc1	572730	GXQPQMIHGYIUNU-UHFFFAOYSA-N	293.370	2.763	0	50	CFAA	
Cc1cc(C(=O)COC(=O)c2cc(Cl)c[nH]2)c(C)n1C	139272807	KILXCMPTXFNCDJ-UHFFFAOYSA-N	294.738	2.663	0	50	CFAA	
CCOC(=O)c1cnc2c(c(C)nn2CC)c1Cl	1385057	FGEWDVKPONESEB-UHFFFAOYSA-N	267.716	2.590	0	50	CFAA	
Cc1ccc(Cl)c(O[C@H](C)C(=O)NC[C@H]2CCCO2)c1	1459166	BEUDSKYAAAUSNQ-VXGBXAGGSA-N	297.782	2.711	0	50	CFAA	
CCCn1nnc2sc(-c3ccccc3)cc2c1=O	1785043	PMPUGOKMCRVFGT-UHFFFAOYSA-N	271.345	2.930	0	50	CFAA	
CC(C)c1cc(NC(=O)c2ccncc2Cl)n(C)n1	2356149717	SEEDSJPWEUHRJG-UHFFFAOYSA-N	278.743	2.844	0	50	CFAA	
CCOCCCNC(=O)c1ccccc1SCC	2850949	MPIYGZBIOJWCTH-UHFFFAOYSA-N	267.394	2.955	0	50	CFAA	
CCOC(=O)C1CCN(C2CCC(C)CC2)CC1	3683694	BRMXWOKLCXCBGV-UHFFFAOYSA-N	253.386	2.840	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	4036580	HLLURGGEEJWDHX-YUTCNCBUSA-N	275.348	2.755	0	50	CFAA	
O=S(=O)(Cc1ccccc1Cl)NCc1ccco1	4740649	RWHAIHMXEYZTKZ-UHFFFAOYSA-N	285.752	2.553	0	50	CFAA	
O=C(NCCc1c[nH]cn1)Nc1cccc(C(F)(F)F)c1	6622484	MDMZMYIJRZZVKP-UHFFFAOYSA-N	298.268	2.793	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1	6698222	QFGIUUWTCKGCFG-UHFFFAOYSA-N	280.755	2.537	0	50	CFAA	
Clc1ccc([C@H]2NCCc3nc[nH]c32)c(Cl)c1	8733376	QCZQZNFHJQAOJR-LLVKDONJSA-N	268.147	2.952	0	50	CFAA	
Cc1ncoc1C(=O)N1CCOc2ccc(Cl)cc2C1	20254754	QNNPNVIRSDBMHV-UHFFFAOYSA-N	292.722	2.671	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@H]2CCN(CC)C[C@H]2C)C12CCC2	247950018	DXSRRUVTCJPAEB-FXUDXRNXSA-N	280.456	2.654	0	50	CFAA	
Clc1ccnc(-c2ccc(Br)cn2)n1	135333263	GCSHUSAAIGDWQS-UHFFFAOYSA-N	270.517	2.955	0	50	CFAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1ccncc1	10156070	CRKCKZBPPMRJGB-AWEZNQCLSA-N	298.342	2.892	0	50	CFAA	
Cc1ccc(S(=O)(=O)N(C)c2ccc(F)cc2)cc1	28580364	LPELGABAQSDUPR-UHFFFAOYSA-N	279.336	2.959	0	50	CFAA	
CCOC(=O)c1cnn2c(-c3ccc(C)cc3)ccnc12	2526585	XJGJBWYHIDACHG-UHFFFAOYSA-N	281.315	2.881	0	50	CFAA	
CC(C)C[C@H](CC(=O)O)NC(=O)C(C)(C)c1ccccc1	218986391	VCOYNZLQHAUMOM-CQSZACIVSA-N	291.391	2.970	0	50	CFAA	
COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1O	4816211	GUFYSRQLIHEQEJ-VQHVLOKHSA-N	294.310	2.808	0	50	CFAA	
O=C(c1cc(C2CC2)no1)N1CCC[C@H]1C1CCOCC1	328653822	CKEUVHYDNINWDP-AWEZNQCLSA-N	290.363	2.583	0	50	CFAA	
Cn1cc([C@H]2OCCC[C@@H]2NCC2CCCCC2)cn1	328620739	ABPWUINMBLVDGC-JKSUJKDBSA-N	277.412	2.810	0	50	CFAA	
O=C([C@H]1CCCOC1)N1CC[C@@H](Cc2ccccc2)C1	126286479	LIOWRHODJGVIFA-HOTGVXAUSA-N	273.376	2.504	0	50	CFAA	
C[C@H]1CCN(Cc2ccccc2C(=O)N(C)C)CC1(F)F	335296339	NBDOBJPNUNMUGJ-LBPRGKRZSA-N	296.361	2.866	0	50	CFAA	
CSc1nc(C(=O)N(C)[C@H](C)c2ccon2)cs1	215752097	WSTGUCGENMXACZ-SSDOTTSWSA-N	283.378	2.686	0	50	CFAA	
Cc1cccc(-n2cc(CN(C)C3CCOCC3)cn2)c1	215198042	OQQDSODDVFCONQ-UHFFFAOYSA-N	285.391	2.792	0	50	CFAA	
Cc1cccc(CNC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1	138504779	FPUVHROUXKUXFL-FDCMFXBMSA-N	299.414	2.943	0	50	CFAA	
COCCN(Cc1cccnc1)C(=O)c1c(C)cccc1C	175198705	FQXNHTHOGSVBAA-UHFFFAOYSA-N	298.386	2.987	0	50	CFAA	
CO[C@H]1[C@H](C)O[C@@H](Sc2ccccc2)[C@H](OC)[C@@H]1OC	43762951	UBGBNAOAHBZXDQ-MQFWEAQZSA-N	298.404	2.569	0	50	CFAA	
CCc1nc(C)cc(NCCCO[C@H]2CCCCO2)n1	288401156	KOMFAPBGNWMXQI-HNNXBMFYSA-N	279.384	2.693	0	50	CFAA	
CC[C@H](NC(=O)C1(c2ccccc2F)CC1)C1CC(O)C1	220615465	IXWZIFZGLYAYCP-QOZQQMKHSA-N	291.366	2.523	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H]2CCCO2)CC[C@@H]1c1ccccc1	227245849	WAHKISOQHAOHIK-VNQPRFMTSA-N	273.376	2.818	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(CO)cc1)c1ccc(C)cn1	223716626	ADLDYFASSJPITE-HNNXBMFYSA-N	284.359	2.763	0	50	CFAA	
O=C([C@@H]1CC12CCCCC2)N1CCOC[C@H]1C1CC1	334408535	RXQHMOJDRBKYDS-KBPBESRZSA-N	263.381	2.594	0	50	CFAA	
CO[C@@H]1[C@H]2CCCC[C@@H]2C(=O)N1Cc1ccccc1	334162865	FLNNESFUNKLKDL-OFQRWUPVSA-N	259.349	2.808	0	50	CFAA	
CCNC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1C	294243113	NSAQCRVAGYMYKV-CYBMUJFWSA-N	292.379	2.697	0	50	CFAA	
c1ccc2nc(-c3nc([C@H]4CCOC4)no3)ccc2c1	96131563	ICIPNSJQPIFLPC-NSHDSACASA-N	267.288	2.789	0	50	CFAA	
CCC[C@@H]1CN(Cc2snnc2C(C)C)C[C@H]1C(=O)O	91876416	MQYQGGVXZXAACB-GHMZBOCLSA-N	297.424	2.594	0	50	CFAA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCCOCC1	91974330	FLZWMGXQVVSFLS-AWEZNQCLSA-N	299.370	2.856	0	50	CFAA	
Cc1ccccc1CNC(=O)N1CC[C@](C)(O)C(C)(C)C1	91441626	GQSZAGFFQYBSHP-KRWDZBQOSA-N	290.407	2.688	0	50	CFAA	
c1ccc(CN2CC[C@H](CN3CCSCC3)C2)cc1	252494888	OHLMIHIBZZTAPU-MRXNPFEDSA-N	276.449	2.557	0	50	CFAA	
CC[C@H](NC(=O)C1(Cn2ccnc2)CC1)c1ncccc1C	534640813	PMVHALWSMKRBJX-AWEZNQCLSA-N	298.390	2.634	0	50	CFAA	
CC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1cc(C)ccn1	534642208	MHTNFVRQTLBTPL-ZDUSSCGKSA-N	298.342	3.000	0	50	CFAA	
CCCn1nccc1NC(=O)NCCCC[C@@H]1CCCO1	299798949	URMXJNLTBBHUGT-CYBMUJFWSA-N	294.399	2.764	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(C(=O)O)s1	575599268	FOXNJSQMHMEWBP-YUMQZZPRSA-N	283.349	2.827	0	50	CFAA	
CCOCCN[C@@H](C)c1cccc(Br)n1	585134642	DGSJMRPNYNFHSZ-VIFPVBQESA-N	273.174	2.531	0	50	CFAA	
Cc1cccc(C2(C(=O)Nc3cnc4[nH]ncc4c3)CC2)c1	1157078534	IQASYUIYRKRJBQ-UHFFFAOYSA-N	292.342	2.937	0	50	CFAA	
NC(=O)c1ccc(Br)c(C(F)(F)F)c1	67802442	YTSXRPUFRAARJT-UHFFFAOYSA-N	268.032	2.567	0	50	CFAA	in-vitro
CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)c1cccnc1	1456982548	YQNFVSSIOYIYCB-UHFFFAOYSA-N	292.342	2.744	0	50	CFAA	
CN[C@H]1CC[C@@H](Nc2ncnc3ccc(F)cc23)CC1	1875281933	FOQARNUKTWCGPT-TXEJJXNPSA-N	274.343	2.711	0	50	CFAA	
COc1n[nH]cc1NC(=O)c1scc2c1CCCC2	1875320561	FEJSSQLMDHDAOS-UHFFFAOYSA-N	277.349	2.611	0	50	CFAA	
C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@H](C)C(=O)O	584908397	FLRLDOVIXLYSSG-XZCZDBQJSA-N	261.321	2.531	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)c2ccnn2C)c2ccccc2N1	170017624	QQHIHJFTJFUNRH-CYBMUJFWSA-N	284.363	2.517	0	50	CFAA	
O=C(Nc1ccnnc1)N1Cc2ccccc2C2(CC2)C1	556781716	HWLQCMJLQPERKE-UHFFFAOYSA-N	280.331	2.556	0	50	CFAA	
CCS[C@@H]1CC[C@@H](NCc2cccc(OC)n2)C1	225386107	CYOQBFYJJCAQPS-DGCLKSJQSA-N	266.410	2.854	0	50	CFAA	
CCn1cc(OC(=O)c2cnn(-c3ccccc3)c2C)cn1	191995858	INDHSXARPOTZBC-UHFFFAOYSA-N	296.330	2.616	0	50	CFAA	
Cc1ncsc1-c1ccc(CN[C@@H]2C[C@H]2CO)cc1	657455992	YPFCQPOCGYVLQL-UONOGXRCSA-N	274.389	2.589	0	50	CFAA	
Cc1ccc(/C=C/C(=O)NCc2cccnc2)cc1	226930	SLXPRAMIBPXQQF-CMDGGOBGSA-N	252.317	2.720	0	50	CFAA	
Cc1cc(C)c(C(=O)N2C[C@@H]3CC[C@H]2CN(C)C3)c(C)c1	220089106	OVCYAVCNDDJGGB-CVEARBPZSA-N	286.419	2.778	0	50	CFAA	
Cc1cc(C)nc(N(C)C[C@@H]2Cc3ccccc3O2)n1	1529198483	AZACWHDFVJTVIS-AWEZNQCLSA-N	269.348	2.533	0	50	CFAA	
C[C@@H](NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C(C)(C)O	1615055550	CKCSNLVBMWBWEN-VXGBXAGGSA-N	298.377	2.540	0	50	CFAA	
OC1([C@@H](NCCc2cccnc2)c2ccccc2)CCC1	1615553614	XJZZEZQRJOFRSA-KRWDZBQOSA-N	282.387	2.870	0	50	CFAA	
CN(C)c1ccc(C(=O)Nc2cccnc2C2CC2)cn1	1615618385	SKZXCORTHAZNKK-UHFFFAOYSA-N	282.347	2.672	0	50	CFAA	
Cc1cc(N2C[C@H]3C[C@H](O)C[C@H]3C2)nc2ccc(F)cc12	1775983898	VCRYWKFRGCOTGU-IMRBUKKESA-N	286.350	2.889	0	50	CFAA	
c1ccc(CCC[C@@H]2CN(c3cnccn3)CCO2)cc1	12432310	ALKXRKBDPUGXEY-MRXNPFEDSA-N	283.375	2.705	0	50	CFAA	
Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1Br	161364	TXZIGOBIIZTCGA-UHFFFAOYSA-N	299.124	2.602	0	50	CFAA	in-vitro
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	221697884	NGCADQJGGLYGES-KBMXLJTQSA-N	275.392	2.622	0	50	CFAA	
COc1cccc(OC)c1C(=O)NC1Cc2ccccc2C1	131940336	UFJGKSKSFYSIOH-UHFFFAOYSA-N	297.354	2.601	0	50	CFAA	
CC[C@](NC(=O)c1ccc(C)o1)(C(=O)O)c1ccccc1	262447849	OWORPXRMOHUBCL-MRXNPFEDSA-N	287.315	2.708	0	50	CFAA	
CC(C)Oc1ccc2c(C(CO)CO)cccc2c1	35287453	NRLNYWXZNRRILA-UHFFFAOYSA-N	260.333	2.695	0	50	CFAA	in-vitro
Fc1ccc(N2CCN(c3ccc(F)cn3)CC2)cc1	266013792	OCCDMDFUTMDBFF-UHFFFAOYSA-N	275.302	2.686	0	50	CFAA	
Cc1cnc(O)c(CNc2nc3cccc(F)c3o2)c1	1652300332	XQJKRXHCDGSEAS-UHFFFAOYSA-N	273.267	2.988	0	50	CFAA	
NC(=O)C1(NCc2cc(Cl)cc3ccccc23)CC1	930244164	QVFIVHXRUISWIB-UHFFFAOYSA-N	274.751	2.601	0	50	CFAA	
CCn1cc(Cl)cc1C(=O)Nc1nccc(C)n1	1120353791	PFUGPDLMZPWRTJ-UHFFFAOYSA-N	264.716	2.512	0	50	CFAA	
Cc1c(C(=O)N2CC[C@H](N)C2)oc2ccc(Cl)cc12	152307446	DTLSWDNHRIJEAC-JTQLQIEISA-N	278.739	2.568	0	50	CFAA	
O=C(O)C1CCN(C(=O)c2ccc3sccc3c2)CC1	269112477	DGGJWQVRQWVSPT-UHFFFAOYSA-N	289.356	2.838	0	50	CFAA	
COc1cc(Cl)c(C)cc1NC(=O)N1CCC[C@@H]1CO	49516587	PQROPRYSEDJFFU-SNVBAGLBSA-N	298.770	2.646	0	50	CFAA	
Cc1occc1CN(C)CCc1ccccc1C(=O)O	321590292	WOWVLBKCBREAPS-UHFFFAOYSA-N	273.332	2.961	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(C(=O)C2CCCCCC2)C1	335478324	LUTQVTPTCZWJGA-AWEZNQCLSA-N	267.413	2.966	0	50	CFAA	
C[C@H]1CC[C@@H](C)N1Cc1nc(-c2ccccn2)no1	342034929	DLSDSMNEWMZERD-PHIMTYICSA-N	258.325	2.504	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]2C1	1775980725	IOFLQNHSEUALLQ-IWIIMEHWSA-N	269.747	2.682	0	50	CFAA	
NC[C@@]12CCCC[C@H]1CN(C(=O)c1cc(F)cc(F)c1)C2	2325775044	UFJYAIOEJDOLAC-BLLLJJGKSA-N	294.345	2.556	0	50	CFAA	
CCn1cc(-c2ccc3c(c2)NCCOC3)cc(C)c1=O	2325802270	VTLJNQUCQUAMQY-UHFFFAOYSA-N	284.359	2.786	0	50	CFAA	
Cn1ccn(Cc2ccc(C3CCCC3)cc2)c1=O	2325864095	GSDQRLVTANTHTM-UHFFFAOYSA-N	256.349	2.893	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1O	408635	NNKXYQJYHPWISR-NSHDSACASA-N	257.289	2.798	0	50	CFAA	
CC(=O)S[C@@H](Cc1nc2ccccc2s1)C(=O)O	460177	PIQRTIFJSGQGKG-JTQLQIEISA-N	281.358	2.572	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1	466730	MJKPPBHXUHKVMC-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)o1	1054171	DPVHLUSYXUOTFV-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	
CCc1nc(C)c(CN2CC[C@H](c3ccccc3)[C@H](O)C2)[nH]1	2356168962	QFLIMBBMJOWIDJ-NVXWUHKLSA-N	299.418	2.631	0	50	CFAA	
CCC(=O)Nc1cccc(C(=O)Nc2cc(C)ccn2)c1	4414122	JJPOEKNJMFXVIS-UHFFFAOYSA-N	283.331	2.991	0	50	CFAA	
O=C(Oc1cccc(-c2nnco2)c1)N1CCCCC1	4837775	WBHKFMAYMDDAHE-UHFFFAOYSA-N	273.292	2.721	0	50	CFAA	
O=C(NC1CCCCCC1)[C@H]1CC(=O)N(C2CCCC2)C1	6729726	KRQYUNUEWAIJQN-ZDUSSCGKSA-N	292.423	2.617	0	50	CFAA	
CC(=O)Oc1cccc(NC(=O)c2ccccc2)c1	6742705	VDRVVYBSRQTGCP-UHFFFAOYSA-N	255.273	2.864	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1c1nc2ccccc2s1	22221681	WVQBCPKMRCVDJD-JTQLQIEISA-N	262.334	2.740	0	50	CFAA	
C[C@H]1CN(CC(=O)Nc2cccc3ccccc23)C[C@H](C)O1	20572477	ZAUWVNLZXHNPOQ-KBPBESRZSA-N	298.386	2.888	0	50	CFAA	
CC(C)(C)c1ccccc1OCCCCNCCO	23634051	WGNCWOJHMWVJQU-UHFFFAOYSA-N	265.397	2.725	0	50	CFAA	
C[C@@H](NC(=O)C1CCCCC1)C(=O)Nc1ccc(F)cc1	65364260	DQGICFYWCJNWJG-LLVKDONJSA-N	292.354	2.849	0	50	CFAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)c1ncnc2[nH]ccc12	67786169	BZAAPRJFQBVDJW-UHFFFAOYSA-N	284.367	2.615	0	50	CFAA	
CCOc1cc(N[C@H](CC)c2c(C)nn(C)c2C)ncn1	125848377	RHHZQCRCHWJJTB-GFCCVEGCSA-N	289.383	2.789	0	50	CFAA	
COC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1	374852	VXFSECSCKBYNJV-UHFFFAOYSA-N	275.226	2.597	0	50	CFAA	
O=C1C[C@@](C(=O)O)(c2ccccc2)c2cccc(F)c21	1396636	VGZVTIPAJLBYAR-MRXNPFEDSA-N	270.259	2.783	0	50	CFAA	
COc1ccc(C=O)cc1COc1ccccc1C=O	2534261	AJXQEYMUXBHDGM-UHFFFAOYSA-N	270.284	2.899	0	50	CFAA	
CCc1cc(NCCSc2ccccn2)n2nccc2n1	72423762	OXLLQXDQTBFEQR-UHFFFAOYSA-N	299.403	2.891	0	50	CFAA	
Cc1cccc(CN2CCN(CC(C)C)[C@H](CCO)C2)c1	39515213	CMYPGNJEDGFJDQ-GOSISDBHSA-N	290.451	2.520	0	50	CFAA	
CC1(C)CC[C@H](CNC(=O)c2cccc3cccnc23)O1	335811981	IYBLAZMBYVTURZ-CYBMUJFWSA-N	284.359	2.922	0	50	CFAA	
CCc1nc(N(C)Cc2ccccc2)c2cnn(C)c2n1	72162914	RIJMAADPLCLBFY-UHFFFAOYSA-N	281.363	2.562	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(F)cc1)C1CC1	174954439	LJIYSLZPUKGJPK-BLLLJJGKSA-N	290.382	2.705	0	50	CFAA	
CN1CCC[C@H](C(=O)Nc2cc(Cl)ccc2N(C)C)C1	81009933	HIJGKCOOJRGDNU-NSHDSACASA-N	295.814	2.686	0	50	CFAA	
OC[C@H](NCC1=Cc2ccccc2OC1)C1CCCC1	289582860	MLKITPOAQCWANX-INIZCTEOSA-N	273.376	2.603	0	50	CFAA	
NC1CC(c2cc(NCc3cccnc3)nc(C3CC3)n2)C1	222798764	IUIHLTGVSUHXLM-UHFFFAOYSA-N	295.390	2.566	0	50	CFAA	
CC[C@@H]1[C@@H](NC(=O)c2csc(C(C)C)n2)[C@@H]2CCO[C@@H]21	220587557	MMKTWCOYNJPVQS-LYIQGSDWSA-N	294.420	2.810	0	50	CFAA	
COC(=O)CCOCc1cccc(Br)c1	147467250	LSSNCPKCYILMBX-UHFFFAOYSA-N	273.126	2.529	0	50	CFAA	
CC(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)C[C@@H]1N	91871761	DTUUKDIBXNDWHH-MNOVXSKESA-N	273.302	2.520	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1	239025341	BLLCYGGCTHKPOH-OSLXHZNNSA-N	279.339	2.553	0	50	CFAA	
C[C@H](N[C@H](C)C(=O)OC(C)(C)C)c1cccc(O)c1	181490500	MSXDRRMTQCLALY-WDEREUQCSA-N	265.353	2.773	0	50	CFAA	
Nc1snnc1-c1ccc(Br)cc1	95496033	WKBLQGVCVRZXGK-UHFFFAOYSA-N	256.128	2.550	0	50	CFAA	
C[C@@H](CNc1nnc(C(C)(C)C)o1)Oc1cccnc1	92077701	VHSAOMAVSPGLOL-JTQLQIEISA-N	276.340	2.642	0	50	CFAA	
CCc1cnc(N[C@H](C)CCCC(C)(C)O)nc1	95363901	KZTVTOVUVPWYHZ-LLVKDONJSA-N	251.374	2.781	0	50	CFAA	
CC[C@H](CSC)NC(=O)CCc1ccccc1	181243762	TWPXRJQTDSJGKA-CYBMUJFWSA-N	251.395	2.877	0	50	CFAA	
O=C(N[C@H]1CCCc2ccccc21)[C@H]1CC=CC[C@H]1C(=O)O	239164930	NEQJXRWMLMJVQQ-XHSDSOJGSA-N	299.370	2.847	0	50	CFAA	
C[C@@H]1CCC[C@@H](OCC(=O)N2C[C@H]3CC[C@H]2C3)C1	245344161	XWORBKSHCHEWQM-ZOBORPQBSA-N	251.370	2.593	0	50	CFAA	
CCCCCC[C@@H]1[C@H](C(C)=O)C(=O)C[C@](C)(O)[C@@H]1C(C)=O	248188412	IZGODBBOEQDHGP-XBVQOTNRSA-N	296.407	2.707	0	50	CFAA	
c1cc(N2CCCC2)ncc1-c1ccc2c(c1)CNC2	863691759	KCNULBRIYYRSQX-UHFFFAOYSA-N	265.360	2.952	0	50	CFAA	
CN(C)c1ccc([C@H](O)[C@@H]2OC(=O)c3ccccc32)cc1	252499404	RZZYPSMTBNNKNJ-JKSUJKDBSA-N	283.327	2.698	0	50	CFAA	
c1cc2ccc(CN3CCCC4(CCNCC4)CC3)nc2[nH]1	534657135	UUADXEWOGKXIJR-UHFFFAOYSA-N	298.434	2.919	0	50	CFAA	
O=C(O)[C@@H](O)c1ccc(Cl)c(Cl)c1OC(F)F	263625059	WJGXCUSLFCKBGW-LURJTMIESA-N	287.045	2.713	0	50	CFAA	
Cc1ncccc1C(=O)N[C@H](CCN(C)C)c1ccccc1	534666298	CWSGPWFTJFNYBT-QGZVFWFLSA-N	297.402	2.813	0	50	CFAA	
CCC[C@H](NC(=O)c1ccc(CC)[nH]1)c1nccn1C	534639438	TXDXAZSBFQOEEE-LBPRGKRZSA-N	274.368	2.582	0	50	CFAA	
CCc1nc(C)c(C(=O)N2CCC[C@@H](CSC)C2)o1	294703495	RCRROLDJZMUUJG-LLVKDONJSA-N	282.409	2.761	0	50	CFAA	
Cc1cccc(-n2ncnc2[C@@H](C)CN2CCCCC2)n1	670438027	AURFQEOLQBYSML-ZDUSSCGKSA-N	285.395	2.560	0	50	CFAA	
O=C(N1CCC1)N1CCC[C@@H](Cn2cnc3ccccc32)C1	1875298147	PLUUJSVSKSTUFM-CQSZACIVSA-N	298.390	2.574	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)cn1	1875380903	DLNBRCKIGQPHII-JLTOFOAXSA-N	297.358	2.742	0	50	CFAA	
O[C@@H]1CC[C@@]2(CCCNC2)c2ccc(Cl)cc21	1775964963	NUEDQKVIBXPMJH-ZIAGYGMSSA-N	251.757	2.788	0	50	CFAA	
CC(C)C[C@@H](C(=O)O)N(C)C(=O)OCC[Si](C)(C)C	1775937629	ISZJODSUCSTOSW-NSHDSACASA-N	289.448	2.892	0	50	CFAA	
Cc1cc2c(=O)n(Cc3cnoc3C3CC3)cnc2cc1F	272972883	VZOAIMDDVKWKAY-UHFFFAOYSA-N	299.305	2.758	0	50	CFAA	
C/C=C/C[C@@H](CO)NC1CCN(C2CCCCC2)CC1	186493424	JPPGUHAJHPWQKD-KZSQQDEKSA-N	280.456	2.700	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N1CCC[C@H](Cn2cnc3ccccc32)C1	170599106	FEOZRHDNYRBBNX-QLFBSQMISA-N	297.402	2.931	0	50	CFAA	
C[C@H]1CC[C@@](C)(C(=O)NCc2ncccn2)C1(C)C	1596990411	QNTZRRBKFCOXOZ-NHYWBVRUSA-N	261.369	2.555	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC[C@H]2C[C@@H](C)O)no1	279766110	MJPBNQMBBSFZGJ-NEPJUHHUSA-N	280.368	2.564	0	50	CFAA	
Cc1cc(C)c2c(c1)CN(C(=O)c1cc(C)nc(O)c1)CC2	187787871	SJEKNTNRZMJHDF-UHFFFAOYSA-N	296.370	2.911	0	50	CFAA	
O=C(Nc1ncc2c(n1)COC2)[C@@H]1C[C@H]1C1CCCCC1	637739578	PXUKISFUVUHTPX-QWHCGFSZSA-N	287.363	2.662	0	50	CFAA	
CC(C)(O)CC(=O)NC1(c2ccccc2Cl)CCC1	585090566	NTCMQZHQLGDDDY-UHFFFAOYSA-N	281.783	2.996	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ncccn1	585128377	ZTJIZCDDPGVXDA-AJNGGQMLSA-N	285.391	2.966	0	50	CFAA	
Cc1nn(C)c(C)c1CNc1cc(Cl)ccn1	585139149	PRGWIDVDGMMUNN-UHFFFAOYSA-N	250.733	2.697	0	50	CFAA	
Cc1ccnc([C@@H]2CCN(C(=O)c3c[nH]cc3C)C2)c1	408523193	PQBXOXGQVGPRPF-CYBMUJFWSA-N	269.348	2.656	0	50	CFAA	
Clc1cccc(O[C@@H]2CCN(Cc3ncccn3)C2)c1	192132133	ZODNFOIOYBEGBT-CQSZACIVSA-N	289.766	2.783	0	50	CFAA	
CCC1(NC(=O)c2ccc3c(c2)CCCC(=O)N3)CC1	650676622	OJRXHEHCDCGFBU-UHFFFAOYSA-N	272.348	2.634	0	50	CFAA	
O=C(NCCc1ccnc2ccccc12)N1CCCC1	664328639	RWNULHNHJOFVAJ-UHFFFAOYSA-N	269.348	2.583	0	50	CFAA	
CN1CCC[C@@H](CN(C)Cc2ccc(Cl)o2)C1	92253340	GBYPWTPVUZYQJJ-LLVKDONJSA-N	256.777	2.707	0	50	CFAA	
C[C@@H]1CCCN(c2ccc(Cl)cc2NC(=O)CCN)C1	1506424636	LAHDPULSIUCMHP-LLVKDONJSA-N	295.814	2.864	0	50	CFAA	
O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1O	284306	ZWVPZPGEROHVRY-ZHACJKMWSA-N	298.367	2.919	0	50	CFAA	
CNC(=O)c1cnc(C=Cc2ccsc2)s1	1857532228	QNRHEBJKCAKTGT-UHFFFAOYSA-N	250.348	2.735	0	50	CFAA	
Cn1ncc(Cl)c1-c1cnn([C@H]2CCCCO2)c1	1875310015	ZJHGFPAUWKQZDS-LLVKDONJSA-N	266.732	2.636	0	50	CFAA	
O=C(Cc1ccc(C(F)F)cc1)NC[C@H]1CCCC[C@@H]1O	1615566177	WJSODJSUJZLTKJ-KGLIPLIRSA-N	297.345	2.834	0	50	CFAA	
CN(Cc1cscn1)C[C@H]1Cc2ccccc2O1	215663600	GUMGVGPSUXDIQO-CYBMUJFWSA-N	260.362	2.579	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)N2CCC[C@H](C)C2)c1	13744979	RMGFNEDXWRBOMI-ZDUSSCGKSA-N	261.365	2.941	0	50	CFAA	
CCOc1ccc(Nc2ncnc3c2cnn3CC)cc1	15769505	MJJILGWJKVDWRU-UHFFFAOYSA-N	283.335	2.989	0	50	CFAA	
CN(C)CCCSc1nc2nc3ccccc3c-2n[nH]1	19989790	MIOMSXZWOGHPES-UHFFFAOYSA-N	287.392	2.502	0	50	CFAA	
CN(C)C(=O)c1cncc(-c2ccc(-c3cn[nH]c3)cc2)c1	1875249616	JJPKIZZENOAIGX-UHFFFAOYSA-N	292.342	2.841	0	50	CFAA	
O=C(c1ccnc2[nH]cnc12)N1CCc2c(Cl)cccc21	349779019	SCWZNSZCOVIXCZ-UHFFFAOYSA-N	298.733	2.814	0	50	CFAA	
CC(C)N(C)C(=O)NCc1ccc(N=c2cc[nH]cc2)cc1	585114910	FFVXHMVMQJITCU-UHFFFAOYSA-N	298.390	2.797	0	50	CFAA	
COC(C)(C)[C@@H](C)NC(=O)Cc1cc(F)c(C)cc1F	928598443	BOSMPUSRVHIFLN-SNVBAGLBSA-N	285.334	2.745	0	50	CFAA	
CCC1(O)CCN(c2nccc3cc(N)ccc23)CC1	1775992071	XBSRSBWODOVCFG-UHFFFAOYSA-N	271.364	2.558	0	50	CFAA	
COc1ccc(CNC2CCC(O)CC2)c(Cl)c1OC	110819430	VNOSUBSSCFOGSL-UHFFFAOYSA-N	299.798	2.750	0	50	CFAA	
Cc1cc(CN[C@H](C)[C@@H]2CCOC2)cc(Cl)n1	225639758	ZGVHFOZGICWHPV-ZYHUDNBSSA-N	254.761	2.558	0	50	CFAA	
COc1cc(C(C)=O)ccc1OCCCn1ccnc1	4810545	ONWXSULMLOTWRQ-UHFFFAOYSA-N	274.320	2.563	0	50	CFAA	
CCN(Cc1cc(-c2ccc(C)cc2)no1)C[C@@H](C)O	352213744	WGXOBXAXWPRGHI-CYBMUJFWSA-N	274.364	2.853	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccccc1OCCN(C)C	96133403	KVLUAPHDORXITE-UHFFFAOYSA-N	259.353	2.634	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1-c1ccc(C=O)s1	161188	ZAZOCQFBLVVZPT-UHFFFAOYSA-N	260.240	2.980	0	50	CFAA	
O=C(Cc1cccs1)Nc1ccc2c(c1)OCO2	235800	QACPNTKXVLHSJJ-UHFFFAOYSA-N	261.302	2.658	0	50	CFAA	
COc1cc2c(cc1OC)CN(C(=O)c1ccccc1)CC2	273797	XNNRDJVSXKWPQK-UHFFFAOYSA-N	297.354	2.902	0	50	CFAA	biogenic
Cc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1	397914	GFFMJPWPZMZWDP-OLZOCXBDSA-N	261.321	2.825	0	50	CFAA	
CC(C)NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21	612807	AMLKNLILGAGJIW-UHFFFAOYSA-N	284.359	2.759	0	50	CFAA	
CCCc1cc(=O)[nH]c(Nc2ccc(N(C)C)cc2)n1	935708	XDYGXRMLAFYBMV-UHFFFAOYSA-N	272.352	2.532	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NC(=O)c1nc2ccccc2[nH]1	1446486	NVWOXFZRJYGRNA-QWRGUYRKSA-N	257.337	2.871	0	50	CFAA	
Cc1ccc(N[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1	2691668	SCEYKCADPBAJLQ-HNNXBMFYSA-N	280.327	2.739	0	50	CFAA	
O=C(c1cnc(-c2ccccc2)nc1)N1CCCCC1	2876711	UGILMKRIQFOBER-UHFFFAOYSA-N	267.332	2.770	0	50	CFAA	
COCc1nnc(NC(=O)/C(C)=C/c2ccccc2)s1	4690842	INVFSFBBXXUUCI-CSKARUKUSA-N	289.360	2.727	0	50	CFAA	
CCc1cc(C(=O)Nc2sccc2C(N)=O)cs1	4805920	NDXMPQZLNLETPT-UHFFFAOYSA-N	280.374	2.723	0	50	CFAA	
COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1	4970400	YUYFYZDMDXXANM-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
CCC(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)no1	4998123	ZWPPLLQURUCSGD-MRVPVSSYSA-N	279.727	2.977	0	50	CFAA	
CCC[C@H](C(=O)NCc1ccc2c(c1)CC(=O)N2)C(C)C	225526983	KRXVZRDYCUGSPF-AWEZNQCLSA-N	288.391	2.870	0	50	CFAA	
Cc1ccc(NC(=O)c2c(C)c3ccccc3[nH]c2=O)nc1	170624547	BEMANRXRFUSMTB-UHFFFAOYSA-N	293.326	2.792	0	50	CFAA	
CC(=O)N[C@@H](c1nc(-c2cncs2)no1)C1CCCC1	347103106	AKGWLWBELFISDB-LLVKDONJSA-N	292.364	2.561	0	50	CFAA	
C=Cc1ccc(C(=O)NCC[C@H]2CCCN(C)C2)cc1	67690569	CLEZHQATEZTUMV-OAHLLOKOSA-N	272.392	2.791	0	50	CFAA	
CCC/C=C/c1ccc(CN2CCN(C)CC2)cn1	65488050	CGKKIQYLTVXZMU-AATRIKPKSA-N	259.397	2.642	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1ccc(-c2ccn[nH]2)cc1	65370781	QXLNNSHHJCONIB-CQSZACIVSA-N	267.332	2.867	0	50	CFAA	
O=C(O)[C@H]1Cc2ccccc2N(Cc2ccoc2)C1	236449364	KXQAEEYUBZXPOV-ZDUSSCGKSA-N	257.289	2.543	0	50	CFAA	
Cc1cc(CN(C)Cc2nc3ccccc3[nH]2)c(=O)[nH]c1C	23582049	ONXRNXCTHLOKRV-UHFFFAOYSA-N	296.374	2.500	0	50	CFAA	
CC[C@@H]1c2ccsc2CCN1C[C@@H](O)COC(C)C	230201143	NBHFSBMZWIEKSW-TZMCWYRMSA-N	283.437	2.843	0	50	CFAA	
CCn1nc(C)c(CN2CCC[C@@H](c3ccn[nH]3)C2)c1C	20560850	XYJWJMNIRLYLTQ-CQSZACIVSA-N	287.411	2.623	0	50	CFAA	
CC(C)OC(=O)NCc1cc(-c2ccccc2)no1	252507781	WTUWKBCWBFIGFX-UHFFFAOYSA-N	260.293	2.976	0	50	CFAA	
CCOC(=O)c1noc(C)c1C(=O)Nc1cccc(F)c1	169632	IHAMDCHMFNDUJF-UHFFFAOYSA-N	292.266	2.551	0	50	CFAA	
CCOc1ccc([C@@H]2CC(=O)Nc3[nH]nc(C)c32)cc1	35171207	OQDHOUWSBKWZNO-LBPRGKRZSA-N	271.320	2.591	0	50	CFAA	
Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1	2559815	SUHUPCSFUAVJMJ-UHFFFAOYSA-N	283.162	2.847	0	50	CFAA	
O=C(O)CN1CCC[C@@H](CCc2c(F)cccc2F)C1	71748699	ZGPIBDXUWZTGMT-NSHDSACASA-N	283.318	2.694	0	50	CFAA	
CCc1nc(N)sc1C(=O)N1C[C@H]2CC=C(C)C[C@H]2C1	71736097	XLNWOWXBWLMWOV-MNOVXSKESA-N	291.420	2.716	0	50	CFAA	
CN(Cc1cccc2ncccc12)C[C@@H]1CCOC1	72146344	LJWUKWQOGVBKCJ-ZDUSSCGKSA-N	256.349	2.703	0	50	CFAA	
CN(C)C1(CN[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)CCOCC1	239869366	CYUZJUDQRFPCNZ-JSRQGNBESA-N	292.467	2.512	0	50	CFAA	
CCCC[C@@H](COC)Nc1cc(N2CCCC2)ncn1	287276675	LORWGPKILZVQJN-ZDUSSCGKSA-N	278.400	2.694	0	50	CFAA	
CC[C@H](NC(=O)c1cccnc1S)c1c(C)noc1C	161733039	CNBHDTIEEJRTHH-NSHDSACASA-N	291.376	2.856	0	50	CFAA	
O=C(Nc1nccs1)[C@H]1CCN(c2ccccc2F)C1	289744263	IJRJWEFCNMXDTD-JTQLQIEISA-N	291.351	2.747	0	50	CFAA	
Cc1c(C(=O)NC2CCCCC2)nnn1Cc1ccccc1	40785404	TYUUESIPXRVMOE-UHFFFAOYSA-N	298.390	2.697	0	50	CFAA	
O=C(NCC[C@H]1CCOC1)c1cc2c(Cl)cccc2[nH]1	426509196	BKUUBXZAAAHAIF-JTQLQIEISA-N	292.766	2.978	0	50	CFAA	
CC(C)Oc1cccc(-c2nc3c([nH]2)CCCNC3=O)c1	95497482	LIOHKSJFCMXCHY-UHFFFAOYSA-N	285.347	2.540	0	50	CFAA	
Cc1[nH]nc(CN(Cc2cccnc2)C2CC2)c1Cl	97773126	SFTTVPNXYBFIIV-UHFFFAOYSA-N	276.771	2.931	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1ccc(F)cc1F	95504740	ZSEGEEHIZMDNTP-GFCCVEGCSA-N	255.264	2.942	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	239222058	UHGDQZODMMRLAZ-VOAKCMCISA-N	267.369	2.572	0	50	CFAA	
C[C@H](NC1CCN(C)CC1)c1cccc(Br)n1	863983591	IOOBLBVOVPCNKD-JTQLQIEISA-N	298.228	2.589	0	50	CFAA	
CCCC[C@@H](NC(=O)CN1CCCC1)c1cccnc1	534665373	OJOABRDDUJPBOQ-OAHLLOKOSA-N	275.396	2.525	0	50	CFAA	
Cc1nc(C(C)(C)N)n(-c2ccc(C(C)C)cc2)n1	825290817	NBLKPHDFTACKBL-UHFFFAOYSA-N	258.369	2.893	0	50	CFAA	
COc1ccc([C@@H](O)C(=O)N2CCC3(CCCC3)C2)cc1	584886611	XLLCQXMATDLJRD-OAHLLOKOSA-N	289.375	2.521	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@@H]2[C@@H]3Cc4ccccc4[C@H]32)c1	630163262	VLOAPIHJSMFBRN-MRVWCRGKSA-N	299.351	2.971	0	50	CFAA	
CN1CCCC[C@@H]1Cn1cnc2cccc(Cl)c2c1=O	584884926	GKFAOPVPNKTWCH-LLVKDONJSA-N	291.782	2.534	0	50	CFAA	
CC(=O)[C@H]1COc2c(F)cc(Br)cc2C1	675063548	HWEDVBPPMFCINF-MRVPVSSYSA-N	273.101	2.728	0	50	CFAA	
C[C@@H](Cc1ccc(Cl)s1)NC(=O)/C=C/CN(C)C	1875376618	DCILJYRBLBRRRG-YEZKRMTDSA-N	286.828	2.567	0	50	CFAA	
O=C(NC[C@@H]1CC(C2CC2)=NO1)N[C@@H]1CCc2ccccc21	1875301811	VXIIBISBBGEGSA-DZGCQCFKSA-N	299.374	2.528	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)nc1	1875381228	OCINYYQWCHSRBH-JLTOFOAXSA-N	297.358	2.742	0	50	CFAA	
Cn1cc(C[N@@]2C[C@H]2COc2ccc3ccccc3c2)cn1	1875378605	HLNYITZHCXGCSZ-UWJYYQICSA-N	293.370	2.837	0	50	CFAA	
Cc1cccc2c1N(C(=O)[C@@H]1OCC[C@@H]1C(C)C)CC2	952845987	YWIYQAXHDBOESS-GDBMZVCRSA-N	273.376	2.945	0	50	CFAA	
CN1C(=O)N(C[C@H]2C[C@H]3C=C[C@H]2C3)C(=O)[C@@H]1c1ccccc1	1334413305	ZLBYGTQBPTVTAU-HNKHHVNMSA-N	296.370	2.834	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)N[C@H]1C[C@H]2OCC[C@@H]12	1565512676	CRECAMWJLKRICT-SOUVJXGZSA-N	293.794	2.956	0	50	CFAA	
Cc1ncc(Cl)c(NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)n1	1164106280	ADWRSKJSGHSQBR-ASNHAOSHSA-N	293.798	2.934	0	50	CFAA	
COc1cccc(NC(=O)CS[C@@H]2CCCOC2)c1	272405164	FVHJNCWCOPZGNZ-CYBMUJFWSA-N	281.377	2.546	0	50	CFAA	
Cc1nc(Cn2cc(C3CCCCC3)nn2)oc1C	585091522	QZXWZJCZIPXHRW-UHFFFAOYSA-N	260.341	2.979	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@H](O)CC(C)(C)C1)C(C)(C)C	585087004	VSJGQTHOUWFQKY-SRXBQZRASA-N	267.413	2.988	0	50	CFAA	
CCn1ccnc1[C@H]1OCC[C@@H]1Nc1ccnc(C2CC2)n1	275615937	RGQSQEDNIIXAJW-JSGCOSHPSA-N	299.378	2.513	0	50	CFAA	
Cc1cc(C(=O)NC(C)(C)c2nc3ccccc3n2C)on1	186779725	BXDOHSSQVYDRBE-UHFFFAOYSA-N	298.346	2.535	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Cl)cc2O)C[C@@H](C2CC2)O1	279569297	YRTRKZCYIHRBMJ-XPTSAGLGSA-N	295.766	2.685	0	50	CFAA	
CC(C)n1ccc(C(=O)NC[C@H]2CCCC2(F)F)n1	408519953	YRTPZOATOBDGAB-SNVBAGLBSA-N	271.311	2.629	0	50	CFAA	
Cc1csc(CN(C)CCc2ccc(O)cc2)n1	1506431390	CYJRJDCVVZWGCO-UHFFFAOYSA-N	262.378	2.832	0	50	CFAA	
CCc1noc(NC(=O)c2ccc3c(c2)CCO3)c1C	1506429468	SQRZEZGMJBCKQB-UHFFFAOYSA-N	272.304	2.733	0	50	CFAA	
Cc1nncn1CCN(C)Cc1ccc(C(F)(F)F)cc1	1506397866	FDVVBZDTSDWFEF-UHFFFAOYSA-N	298.312	2.737	0	50	CFAA	
C[C@@H](C(=O)O)N(C)CCCOc1cccc(Cl)c1	237613057	CCWFXYRUFMKNSC-JTQLQIEISA-N	271.744	2.514	0	50	CFAA	
O[C@@H](c1ccc(Br)cc1)c1nccs1	34412059	WJQRNBMHNPHGCA-VIFPVBQESA-N	270.151	2.987	0	50	CFAA	in-vitro
CN(Cc1cccc(Cl)c1)C[C@H]1CCC(=O)N(C)C1	1772804551	ASNURXPOHVXGAY-CYBMUJFWSA-N	280.799	2.640	0	50	CFAA	
COCc1nnc(N2CCC[C@H](c3ccccc3)CC2)o1	1772712938	WBHQIZSOTBGUJD-AWEZNQCLSA-N	287.363	2.990	0	50	CFAA	
Cc1ncc(CN2CCO[C@H](CC3CCCCC3)C2)n1C	12305421	QVKXDIQOIVXOAB-QGZVFWFLSA-N	291.439	2.900	0	50	CFAA	
CN[C@@]1(c2ccccc2)OC2=C(C(=O)CC(C)(C)C2)N1C	12384425	UDFZZBGQGLJSFG-QGZVFWFLSA-N	286.375	2.579	0	50	CFAA	
CCCCNC(=O)c1cccc(NC(=O)C2CC2)c1	12404118	OOXHDNCAFUYIQP-UHFFFAOYSA-N	260.337	2.565	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc(OC)cc1OC	14017814	YCJZBNOWBJUELE-UHFFFAOYSA-N	290.319	2.815	0	50	CFAA	
CCCCN(CC)C(=O)C1CCN(C(=O)C(C)(C)C)CC1	16647869	MOJVXRYXDNTANN-UHFFFAOYSA-N	296.455	2.920	0	50	CFAA	
O=C(NCc1ccccn1)c1ccc(-n2cccc2)cc1	17167852	OQLAJPANYYUWHS-UHFFFAOYSA-N	277.327	2.802	0	50	CFAA	
c1ccc([C@H]2CN3C[C@H](NC4CCCC4)C[C@H]3CO2)cc1	1857721208	DZXTWTSTBZGZRO-FGTMMUONSA-N	286.419	2.733	0	50	CFAA	
CC[C@H](C)C(=O)N1CCC[C@@](CO)(c2ccccc2)C1	225765094	XKJDEEOOPXPBDA-WMLDXEAASA-N	275.392	2.585	0	50	CFAA	
CCCc1cc(Nc2ccc([C@@H](C)N)cc2)n2ncnc2n1	420193660	DFKNCQJOWMFZJI-LLVKDONJSA-N	296.378	2.840	0	50	CFAA	
Cc1nnccc1NC(=O)NCC[C@H]1CCC(C)(C)CO1	930815575	DHXYUJZCIKEYEJ-GFCCVEGCSA-N	292.383	2.502	0	50	CFAA	
CCC[C@H]1CN(Cc2ccc3cn[nH]c3c2)CCO1	128163288	PJGXYQPTCOZFMR-AWEZNQCLSA-N	259.353	2.564	0	50	CFAA	
O=C(NCC1(CO)CCC1)Nc1ccc(Cl)cc1	82286934	VNCQVXDNSIWDFU-UHFFFAOYSA-N	268.744	2.624	0	50	CFAA	
CN(C)CCSc1nnc2sc3ccccc3n12	463140	CDFOUWJQPXLDGX-UHFFFAOYSA-N	278.406	2.598	0	50	CFAA	
O=C(Nc1noc2c1CCCC2)[C@H]1COc2ccccc21	900780700	QLQKVFOZUSYLFZ-LBPRGKRZSA-N	284.315	2.668	0	50	CFAA	
O=C(NC1CC1)[C@@H]1CCCN1c1ccnc2cc(F)ccc12	134895561	SWEPCXXBZXUMPC-INIZCTEOSA-N	299.349	2.621	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1ccc(F)c2ccccc12	58333	OWKAGTKPPSXIRZ-LLVKDONJSA-N	273.307	2.888	0	50	CFAA	
CCCC(=O)Nc1c(C)nn(C(=O)CCC)c1C	187768	JRDKSFWJCCUJAO-UHFFFAOYSA-N	251.330	2.679	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1	268271	VVQVAITWBISSQB-KGLIPLIRSA-N	273.332	2.909	0	50	CFAA	
COc1cc(NC(=O)c2ccccc2)ccc1NC(C)=O	467992	JUZVWTSJJZHLMV-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
C[C@@H]1CCc2c(sc3nc4n(c(=O)c23)CCS4)C1	506767	AYDJMZZBGCJPTF-SSDOTTSWSA-N	278.402	2.689	0	50	CFAA	aggregator
Fc1ccccc1-c1n[nH]c(=S)n1C[C@@H]1CCCO1	2485031	SOZOYIAQTHJUCY-VIFPVBQESA-N	279.340	2.926	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H]2C)cc1OC	6730836	ZZYBGQSMXZAYIH-JBLDHEPKSA-N	263.337	2.537	0	50	CFAA	
C[C@H]1C[C@@H]1c1nc(-c2nnc(-c3ccccc3)o2)no1	225557401	YFSNLQRFAHMADL-WPRPVWTQSA-N	268.276	2.910	0	50	CFAA	
COc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)cc1	100556188	RGVZPSBVSIHNDS-GASCZTMLSA-N	285.343	2.931	0	50	CFAA	
O=C(O)c1ccc2nc(CCC(F)(F)F)[nH]c2c1	67920490	JKDZLOVGTFBGOO-UHFFFAOYSA-N	258.199	2.756	0	50	CFAA	
CCOC(=O)[C@H]1C=Nc2cc(Br)ccc2C1=O	100248364	OOWIZVACVOLBBY-VIFPVBQESA-N	296.120	2.527	0	50	CFAA	
CC(C)CN1CCC(NC[C@H](C)Oc2cccnc2)CC1	67975270	UTMDCNHXFCRCAK-HNNXBMFYSA-N	291.439	2.559	0	50	CFAA	
OCCN(Cc1ccccc1)C[C@H]1C[C@H]2C=C[C@H]1C2	100646029	UAWASGQNJPTGKV-YESZJQIVSA-N	257.377	2.693	0	50	CFAA	
O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1	20260557	KQOMEJCJSYLTBW-OAHLLOKOSA-N	294.310	2.724	0	50	CFAA	
CN(C)c1ccc(NC(=O)C2CCOCC2)cc1Cl	60638459	IJBJNEYFZVTCFE-UHFFFAOYSA-N	282.771	2.771	0	50	CFAA	
CCCc1nc(C)cc(NCc2cc(C3CC3)[nH]n2)n1	67822071	QEXGVASTMHMCHK-UHFFFAOYSA-N	271.368	2.950	0	50	CFAA	
COc1ccc(C)cc1-n1cnnc1[C@@H](O)c1ccccc1	67457943	MEFQYOVYKMRLQW-INIZCTEOSA-N	295.342	2.666	0	50	CFAA	
CO[C@@H]1CCC[C@@H](CC(=O)NCc2ccncc2C)C1	282020900	XHMCQBFPVPZLHG-UKRRQHHQSA-N	276.380	2.602	0	50	CFAA	
CN1CCC[C@@H](CCNC(=O)CCC2CCCC2)C1	67714276	SMDDTRWOKWYCCO-HNNXBMFYSA-N	266.429	2.805	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)NC[C@@H](O)c1ccccc1C(F)(F)F	229517157	BVKVOGUOPPZBIB-HLUHBDAQSA-N	287.281	2.511	0	50	CFAA	
CC1=NN(C(=O)c2csc(C)c2)[C@](O)(C(F)(F)F)C1	373563	JNHAKFROIIHHHS-SNVBAGLBSA-N	292.282	2.529	0	50	CFAA	
CC(C)(C)C(=O)N1CCN(c2nc3ccccc3o2)CC1	1423303	UMPWZPYLOHXBCA-UHFFFAOYSA-N	287.363	2.523	0	50	CFAA	
Oc1c(Cl)nnc2ccc(Br)cc12	39123911	UFFXIEOYQGYBJG-UHFFFAOYSA-N	259.490	2.751	0	50	CFAA	
O=C(CN1CCc2ccccc2C1)NCc1ccc(F)cc1	34858989	NONISAOOULLKSW-UHFFFAOYSA-N	298.361	2.500	0	50	CFAA	
CC[C@H](C)n1ncc(NS(=O)(=O)c2ccoc2)c1C	330579857	IGJGVNJYJYCRDZ-VIFPVBQESA-N	283.353	2.556	0	50	CFAA	
COc1ccc(-c2cncc(C(=O)O)n2)c2ccc(C)nc12	215545872	MGVOQMAVSAFFLB-UHFFFAOYSA-N	295.298	2.707	0	50	CFAA	
OCCCNCc1cccc(-c2ccnc3[nH]ccc23)c1	72419686	VEEXTAUEQGWLRR-UHFFFAOYSA-N	281.359	2.702	0	50	CFAA	
Cc1cccc(NC[C@@H]2CCCN2C(=O)c2ccco2)n1	368695453	BRNREOMJNZPHTM-ZDUSSCGKSA-N	285.347	2.700	0	50	CFAA	
NCCC(=O)Nc1ccc(-c2cnc(C3CC3)o2)cc1	262447366	QFNSBULHENUDIV-UHFFFAOYSA-N	271.320	2.506	0	50	CFAA	
O=C(O)C1CCN(C(=O)C/C=C/c2cccc(F)c2)CC1	238100257	NJCVLXPIXFWEDY-DUXPYHPUSA-N	291.322	2.552	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CC(C)(C(=N)O)C3)c2c1	335555182	YZHXHJDPBJCCIH-UHFFFAOYSA-N	286.331	2.993	0	50	CFAA	
Cn1ncc2c(N3CCC[C@H]3c3cccnc3)ccnc21	341448686	BXYXMMFJTKHWIA-AWEZNQCLSA-N	279.347	2.705	0	50	CFAA	
C[C@]1(CNC(=O)C2[C@H]3CCC[C@H]23)OCCc2sccc21	291569619	OGVPACKGGJHJJF-XMZIXOGTSA-N	291.416	2.698	0	50	CFAA	
CC(C)Cc1noc(CN(C)C(=O)CCC(F)(F)F)n1	223195108	HTFDMVWMSLVXCV-UHFFFAOYSA-N	293.289	2.569	0	50	CFAA	
CC(C)c1ncsc1C(=O)NCC12CCCN1CCC2	614228813	RSWVACFZULNEMN-UHFFFAOYSA-N	293.436	2.625	0	50	CFAA	
Cc1c(C(=O)NCC[C@@H]2CCOC2)[nH]c2ccc(F)cc12	426723850	IUWJEKZREOMPOG-LLVKDONJSA-N	290.338	2.772	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@H](Cc2cccc(CO)c2)C1	91411585	YTMDZKHKELYWOB-OAHLLOKOSA-N	273.376	2.536	0	50	CFAA	
CC[C@@H](NC(=O)N[C@@H]1CCCOCC1)c1c(C)noc1C	179675703	UEHPUIXUXLZEKF-CHWSQXEVSA-N	295.383	2.611	0	50	CFAA	
Cc1nc2ccccc2n(CCCc2cccnc2)c1=O	95368037	LJWHYSFYZUPCNZ-UHFFFAOYSA-N	279.343	2.733	0	50	CFAA	
CNc1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)ccn1	97785542	HLBJNHATCSQEQW-OAHLLOKOSA-N	296.374	2.886	0	50	CFAA	
O=C1C[C@@H](Cc2ccccc2)CN1Cc1ccccn1	95516720	BVHATROWGFCGOX-OAHLLOKOSA-N	266.344	2.673	0	50	CFAA	
Cc1noc([C@H]2CCCCN2Cc2cn3ccccc3n2)n1	244795717	RMHYVNPIVWBBJQ-CQSZACIVSA-N	297.362	2.753	0	50	CFAA	
CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC2CCC1CC2	253181332	GHLYNICOBXOOBS-RPFQZYLTSA-N	269.341	2.545	0	50	CFAA	
CCC[C@@]1(C(=O)O)CCCN(C(=O)C2CCCC2)C1	62870204	RUTKUCTUEBGKPC-OAHLLOKOSA-N	267.369	2.670	0	50	CFAA	
O=C(NCC[C@@H]1CCCOC1)Nc1cccc(F)c1F	299800037	ZCIZFUCDTLUNEN-JTQLQIEISA-N	284.306	2.903	0	50	CFAA	
Cc1nnc(N2CCC[C@@]3(C=Cc4ccccc4O3)C2)o1	896886403	XYMSCDSYKUBTQT-MRXNPFEDSA-N	283.331	2.823	0	50	CFAA	
CC(C)C[C@@H]1OCCC[C@H]1NC(=O)c1cc(C(C)C)[nH]n1	170599295	DXEWVEALBQQVDU-DOMZBBRYSA-N	293.411	2.857	0	50	CFAA	
O=C(NC1(c2ccc(Br)s2)CC1)C(F)F	408514891	JITNKTMRJHKCJL-UHFFFAOYSA-N	296.136	2.881	0	50	CFAA	
O=C(C[C@H]1C=CCCC1)N1CCCC[C@@H]1c1ncon1	188160473	AZGMHSNYNVTWET-QWHCGFSZSA-N	275.352	2.870	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC[C@@](C)(c2ccccc2)C1	191419561	CYUWUPHNRVVTHL-GOEBONIOSA-N	261.365	2.903	0	50	CFAA	
CC(C)C(=O)c1cnccc1NC(=O)c1ccc(F)cn1	192593461	FVVYSOCAZVYDPD-UHFFFAOYSA-N	287.294	2.707	0	50	CFAA	
Cc1nc2c(F)cccc2cc1C(=O)N1CC2(CC2)C1	564336693	FIIYFOKKVMTUTC-UHFFFAOYSA-N	270.307	2.918	0	50	CFAA	
O=C(Nc1cc(C2CC2)ccn1)c1cc2n(n1)CCCC2	568475189	OBYOPVOQIRLPOI-UHFFFAOYSA-N	282.347	2.744	0	50	CFAA	
Cn1cc(CCNC(=O)N2C[C@H]3CC[C@H]2C3)c2ccccc21	661799422	ANBYLWCGYINMLO-ZFWWWQNUSA-N	297.402	2.915	0	50	CFAA	
Cc1cc(C)c(-c2nc(CC(C)C)nn2CCCO)cn1	1857680879	QJKPFHKTKPIPNZ-UHFFFAOYSA-N	288.395	2.538	0	50	CFAA	
CN(Cc1ccccc1C(F)(F)F)C(=O)CC(C)(C)N	237147069	DIVHUMBCZDTURE-UHFFFAOYSA-N	288.313	2.791	0	50	CFAA	
Cc1ccc(NC[C@@H]2CCCN2)c(Br)c1	12404755	WQIOOAWQEFWJAJ-JTQLQIEISA-N	269.186	2.921	0	50	CFAA	in-vitro
Cc1cc(C(=O)Nc2ccccc2Br)no1	13325629	BPTMTQVLOGZLGZ-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3[nH]ncc3c2)c1	144556178	KTTWJILKRPZATN-UHFFFAOYSA-N	252.273	2.857	0	50	CFAA	
CSCc1nnc2sc(Cc3ccccc3)nn12	1775972322	VDRBYDDBVFSPQH-UHFFFAOYSA-N	276.390	2.640	0	50	CFAA	
CCc1ccc(-n2nnc(C(=O)O)c2-c2ccncc2)cc1	11730513	PJGWMUMWRLUVOT-UHFFFAOYSA-N	294.314	2.590	0	50	CFAA	
Cc1cc(S[C@@H](C)C(=O)Nc2ccc(O)cc2)ncn1	12000568	LZKKQYIHVAXYBL-JTQLQIEISA-N	289.360	2.610	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@@H](C)O1	13744750	FUITXNJZWIWCMM-GHMZBOCLSA-N	267.756	2.518	0	50	CFAA	
Nc1cc(=O)[nH]c(SCCCSc2ccccc2)n1	16527088	VLUOUCNVZHTGKG-UHFFFAOYSA-N	293.417	2.627	0	50	CFAA	
COc1cc(-c2nccn2Cc2ncccc2C)ccn1	1857685934	AQBXYMQKDUXPBY-UHFFFAOYSA-N	280.331	2.705	0	50	CFAA	
CN1CCc2cc(-c3ncnc4sccc34)cnc21	1875242184	LYRUVANYZMBTHO-UHFFFAOYSA-N	268.345	2.746	0	50	CFAA	
COc1ccc(CCC(=O)NCc2ccccc2)cc1	405564	YZQICPWATBOPQD-UHFFFAOYSA-N	269.344	2.944	0	50	CFAA	
CCO[C@H]1CCN(C(=O)Nc2cccc3oc(C)nc23)C1	931680543	BCEGINQPYYVCJX-NSHDSACASA-N	289.335	2.779	0	50	CFAA	
C[C@@H](OC(=O)c1occ2c1CCC2)c1csnn1	836090693	FKNIKDMELZRBQU-SSDOTTSWSA-N	264.306	2.538	0	50	CFAA	
CC(C)(C)OC(=O)NCCc1c[nH]c2cccc(O)c12	1857779198	DHMTZWHOTQBEBF-UHFFFAOYSA-N	276.336	2.941	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)Nc1ccccc1Cl	4857245	RXRSVTNJCQSOJK-VIFPVBQESA-N	254.717	2.641	0	50	CFAA	
COCCNC(=O)CCSc1ccc(Cl)cc1	5090983	DPMPDJFZDRITBY-UHFFFAOYSA-N	273.785	2.585	0	50	CFAA	
C[C@H]1CN(C2CC2)CCN1Cc1nc2c(s1)CCCC2	2099169829	DKWVHLILZNWSRY-LBPRGKRZSA-N	291.464	2.690	0	50	CFAA	
COCc1nc(-c2cccc(C(F)(F)F)c2)nn1C	2100557482	VFGLWJCVAAMTQT-UHFFFAOYSA-N	271.242	2.647	0	50	CFAA	
O=S(=O)(NC1CCCCCC1)c1ccc(F)cc1	29483	QWTHGLGLXJYNQU-UHFFFAOYSA-N	271.357	2.827	0	50	CFAA	
COc1cccc(C(=O)SC2=NCCS2)c1	167855	HOOLCCAUAXCYCX-UHFFFAOYSA-N	253.348	2.671	0	50	CFAA	
CCOC(=O)CSc1nc2cc(OCC)ccc2n1C	196198	WWEZNXLPWMBETP-UHFFFAOYSA-N	294.376	2.627	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(C(=O)O)s2)s1	199201	DDFHBQSCUXNBSA-UHFFFAOYSA-N	254.288	2.873	0	50	CFAA	
COc1cc(CN2CCCCCC2)cc2c1OCO2	210002	YKRUIYHKAGQILD-UHFFFAOYSA-N	263.337	2.800	0	50	CFAA	
Cc1ccccc1NC(=S)NCNC(=O)c1ccccc1	390252	AOZRRFQBIVGDKR-UHFFFAOYSA-N	299.399	2.669	0	50	CFAA	
CN1CCC(OC(=O)Cc2ccc(Cl)cc2)CC1	529761	MFNLHFUEHSIUPD-UHFFFAOYSA-N	267.756	2.520	0	50	CFAA	
O=C(NC1CCCC1)[C@H]1CC(c2ccc(Cl)cc2)=NO1	4505028	LEXDYEDDOQRFJF-CQSZACIVSA-N	292.766	2.892	0	50	CFAA	
Cc1ccccc1OCC(=O)Nc1ccc2c(c1)ncn2C	4941582	SBJICYFHVHJPAU-UHFFFAOYSA-N	295.342	2.899	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2c[nH]c3ccccc23)C1	4990136	KQXOXXXVFSNDET-ZDUSSCGKSA-N	286.375	2.943	0	50	CFAA	
Cc1ccc(N2C[C@@H](C(=O)NC(C)C)CC2=O)cc1Cl	4998711	KQTAUQUHPMQKNX-NSHDSACASA-N	294.782	2.526	0	50	CFAA	
CC(C)C(=O)NCCC(=O)Nc1ccccc1C(C)C	57291815	KCTMLXIKTIXDEH-UHFFFAOYSA-N	276.380	2.911	0	50	CFAA	
CCn1ccnc1CN(C)C1CC(C)(C)NC(C)(C)C1	215591206	JKBSPYRBRDHFQD-UHFFFAOYSA-N	278.444	2.644	0	50	CFAA	
CCC[C@@H]1C[C@@H]1NC(=O)N[C@H]1CCO[C@@]2(CCSC2)C1	252477833	WCZOJKBDTOSPIO-OSFYFWSMSA-N	298.452	2.529	0	50	CFAA	
FC(F)(F)c1cccc(OCCCN2CCOCC2)c1	20653128	HBNXKFXBFOKDJE-UHFFFAOYSA-N	289.297	2.807	0	50	CFAA	
CCN1CCC(N2CCC[C@@H](CN3CCCCC3)C2)CC1	32561769	LBGIJMJUEKQTTQ-KRWDZBQOSA-N	293.499	2.669	0	50	CFAA	
CCOC(=O)c1[nH]c2c(SC)cccc2c1C=O	336993	ZPCPLWQPYRRPFB-UHFFFAOYSA-N	263.318	2.879	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)c1cc(C(C)C)on1	124610469	IIPCRAVLUNAYTH-VIFPVBQESA-N	291.351	2.936	0	50	CFAA	
CC(=O)N(C)C1CCN(Cc2ccc3ncccc3c2)CC1	120475666	XODXJSSVHSLMRF-UHFFFAOYSA-N	297.402	2.678	0	50	CFAA	
C[C@H]1CCO[C@H](C(=O)Nc2cc(CC(C)(C)C)nn2C)C1	436594803	IYUNBOLCAUNZTQ-AAEUAGOBSA-N	293.411	2.762	0	50	CFAA	
CCOC(=O)CSc1nccc(-c2ccc(F)cc2)n1	2789661	RATYOGJEGNHGRD-UHFFFAOYSA-N	292.335	2.938	0	50	CFAA	
CC[C@H](C(=O)Nc1nc(C)cc(C)n1)c1c(C)noc1C	330910135	GPXPNZDKTNNSPR-LBPRGKRZSA-N	288.351	2.831	0	50	CFAA	
COC(=O)c1ccc(OC)c(-n2ccnc2C(C)C)c1	72150001	FDMMOWPBTKVWHP-UHFFFAOYSA-N	274.320	2.791	0	50	CFAA	
C[C@@H](Nc1cc(Cl)c2cc[nH]c2n1)c1nncn1C	72164841	MOEDTDJTVWBTDT-SSDOTTSWSA-N	276.731	2.518	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H](OCC3CC3)C2)c(C)n1	375289906	YQOSKWJYHCOIEI-OAHLLOKOSA-N	288.391	2.730	0	50	CFAA	
Cc1ncc(C(=O)O)c(-c2ccc(Br)cc2)n1	71649354	HIWGGGGXNDHPEE-UHFFFAOYSA-N	293.120	2.913	0	50	CFAA	
Cn1cc(C(=O)Nc2ccncc2)c(-c2cccs2)n1	132576611	GKGHSWNOWYQUDM-UHFFFAOYSA-N	284.344	2.796	0	50	CFAA	
CCn1cc([C@H](C)NC(=O)c2ccc3cc[nH]c3c2)cn1	456722920	LJZZPVUIGCPFQS-NSHDSACASA-N	282.347	2.875	0	50	CFAA	
CCC[C@@]1(NC(=O)c2cnc(C(C)C)s2)CCOC1	287795805	JIKOKKGNLLDJCA-CQSZACIVSA-N	282.409	2.956	0	50	CFAA	
C[C@H](N(C)Cc1nc(-c2ccoc2)no1)C1(C)CC1	177254103	MDZKBBXYYJOHCG-JTQLQIEISA-N	261.325	2.950	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)NC1(CO)CCCC1	83540821	ZMHHTHZUZNCNAO-UHFFFAOYSA-N	266.316	2.561	0	50	CFAA	
CC(=O)Nc1cc(Br)c(F)cc1F	228049405	MWULFIANJXYETL-UHFFFAOYSA-N	250.042	2.686	0	50	CFAA	
CCc1cc(N[C@H](C)c2nnc(C(C)C)o2)ncn1	95365314	FMTHYUGGQWFLLT-SECBINFHSA-N	261.329	2.719	0	50	CFAA	
Fc1cccc2ccc(-c3nc([C@H]4CCOC4)no3)nc12	96163485	ANTXHGLUICCGBT-JTQLQIEISA-N	285.278	2.928	0	50	CFAA	
CC[C@]1(CO)CCCN(c2ccc(CSC)cn2)C1	92038523	YGTUFGSBXDKNPZ-HNNXBMFYSA-N	280.437	2.934	0	50	CFAA	
COc1ccc(-c2cccc([C@@H](C)O)n2)c(OC)c1OC	96164621	IPGPEBQSDNUXLX-SNVBAGLBSA-N	289.331	2.828	0	50	CFAA	
C[C@@H]1[C@@H](Cc2ccccc2)CCN1CCCC(=O)O	266998111	BPDRUEZSKYWLFB-UKRRQHHQSA-N	261.365	2.804	0	50	CFAA	
CCN1CCCC[C@@H]1C(=O)NCc1ccc(F)c(Cl)c1	97546602	REKWXBCQOTZUTI-CQSZACIVSA-N	298.789	2.970	0	50	CFAA	
CC[C@H](NC(=O)c1c(C)cc(C)[nH]c1=O)c1cc(C)ccn1	91535541	DELUXEAGPLXALE-ZDUSSCGKSA-N	299.374	2.576	0	50	CFAA	
CN(CCCOCc1ccccc1)C[C@@H]1CCOC1	182443963	KGRROJASMWHASZ-INIZCTEOSA-N	263.381	2.562	0	50	CFAA	
C[C@H](CCO)NCc1nc2cc(C(C)(C)C)ccc2o1	534637040	DXDZGIRVDVTOHY-LLVKDONJSA-N	276.380	2.986	0	50	CFAA	
COc1ccc(NC(=S)N2CCCCC2)cc1	454882	DTXWVCRTRFEZQK-UHFFFAOYSA-N	250.367	2.878	0	50	CFAA	
C[C@@H](c1cccc(CN(C)CC2(C)COC2)c1)N(C)C	823683730	IWJOHFJVJRZBHW-AWEZNQCLSA-N	276.424	2.778	0	50	CFAA	
C[C@@H]1Oc2cc([C@@H]3CC34CCOCC4)ccc2NC1=O	1875272731	FFMXOKLTHBZQGO-JQWIXIFHSA-N	273.332	2.690	0	50	CFAA	
Cc1occc1CN(C)C(=O)N1CCC(F)(F)CC1	952992478	LRFSBIANWWVNGQ-UHFFFAOYSA-N	272.295	2.871	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1Cl	952964514	SSJSQGURLQHGPZ-PHIMTYICSA-N	279.771	2.650	0	50	CFAA	
FC(F)c1cc(N2CCC[C@H](c3cc[nH]n3)C2)ncn1	891920738	INNXSMPHYMPDAY-VIFPVBQESA-N	279.294	2.521	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	245227329	BZMMBPZFUAQIOD-WHCZJHEKSA-N	279.380	2.523	0	50	CFAA	
Cc1nc(SC[C@@]2(C)CN(C3CCC3)C2=O)oc1C	1775990507	MNUCTNUWDLMIQC-CQSZACIVSA-N	280.393	2.785	0	50	CFAA	
COc1ccc(OC)c(CNCc2cc(C(F)F)on2)c1	1776006580	RDZDUYAUYRTYOR-UHFFFAOYSA-N	298.289	2.919	0	50	CFAA	
CC(C)(C)[C@H](NC(=O)C[C@H]1CCC(=O)C1)C(F)(F)F	1776005235	BXMLHBMNYRLRCX-KWQFWETISA-N	279.302	2.839	0	50	CFAA	
Clc1c(Br)ncnc1Br	1536219914	XPLZHNZFCNPYTH-UHFFFAOYSA-N	272.327	2.655	0	50	CFAA	
CC(C)c1ccc(OCCCN2CCOCC2)cc1	19770675	RQUSCXGWCWOTPR-UHFFFAOYSA-N	263.381	2.911	0	50	CFAA	
O=C(N[C@H]1C[C@H]1c1cccc(F)c1)c1cc(C2CC2)[nH]n1	170596081	BTEDLNVFVILHIR-JSGCOSHPSA-N	285.322	2.712	0	50	CFAA	
CC(C)C[C@H]1OCCC[C@H]1NC(=O)Cc1ccccc1O	170599877	ZLHXETJUSQGVDD-GDBMZVCRSA-N	291.391	2.645	0	50	CFAA	
O=C(O[C@@H]1CCOC1)c1cnc(Cl)c(C2CC2)c1	170609467	JQNQNSVHLMKNDE-SNVBAGLBSA-N	267.712	2.558	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@H]2CC=CCC2)c1	191361772	GQOLTOZQMZUDIR-QMMMGPOBSA-N	251.307	2.741	0	50	CFAA	
O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCCN(c2ccccc2)CC1	193527752	JMOOCYNNOZRUDZ-BQFCYCMXSA-N	296.414	2.938	0	50	CFAA	
CO[C@@H](C)c1nnc(NC(=O)c2ccc(Cl)cn2)s1	1506427254	LGYGXRFVCDLORS-LURJTMIESA-N	298.755	2.546	0	50	CFAA	
CC[C@H]1CN(CCSC(C)C)CCN1C(C)C	1506398486	CIEFWJMHJROHPG-AWEZNQCLSA-N	258.475	2.933	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C	617878	KSWUKBMPRAMAMS-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
CCN(CCCCO)[C@H](C)Cc1ccc(OC)cc1	2019205	ZGZAPRVKIAFOPL-CQSZACIVSA-N	265.397	2.721	0	50	CFAA	in-vitro
Cc1ccc(-c2nc(CN)[nH]c2-c2ccccn2)cc1	1800413248	DRZQUYMFJVOVGK-UHFFFAOYSA-N	264.332	2.906	0	50	CFAA	
CC1=C(CCN2CCN(CCO)CC2)C(C)(C)CCC1	19608634	JSPALGREUCORJK-UHFFFAOYSA-N	280.456	2.513	0	50	CFAA	
c1ncc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cn1	1857702786	CPKXKBQGQFTNQM-GOEBONIOSA-N	297.406	2.605	0	50	CFAA	
CCS(=O)(=O)c1ccccc1N(C)Cc1cccnc1	225517004	LQMHUTXWJKZCRQ-UHFFFAOYSA-N	290.388	2.512	0	50	CFAA	
CN(C)c1ncccc1CNC(=O)c1coc2ccccc12	113148483	PCCJLOBNIARTKU-UHFFFAOYSA-N	295.342	2.824	0	50	CFAA	
Cc1cc(Nc2cc(C(=O)O)ccc2C)nc(C)n1	11907743	ADVCNTXYIOLPAF-UHFFFAOYSA-N	257.293	2.844	0	50	CFAA	
CC(C)[C@@](C)(CO)NC(=O)c1ccc(OCC2CC2)cc1	241338707	MDDNUZQLFVQSIT-QGZVFWFLSA-N	291.391	2.612	0	50	CFAA	
Cc1cn2c(n1)CC[C@H](N[C@H](C)c1cccc(O)c1)C2	252510124	ZBVOQQIZZABFRE-OCCSQVGLSA-N	271.364	2.563	0	50	CFAA	
C[C@H]1CC[C@H](Cn2c(O)nc3ccccc3c2=O)C1	359089355	QOQRWJCFFXXYDY-QWRGUYRKSA-N	258.321	2.538	0	50	CFAA	
CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C	155828376	HEYCCEDPVWBZBK-UHFFFAOYSA-N	289.383	2.564	0	50	CFAA	
Cc1noc2ncn(Cc3ccccc3C(C)C)c(=O)c12	901571225	BZXPSHMJPMREED-UHFFFAOYSA-N	283.331	2.865	0	50	CFAA	
OC[C@@H]1CN(Cc2ccccc2-c2ccccc2)CC[C@@H]1O	840974677	FBJMDYBFKFTJQX-HKUYNNGSSA-N	297.398	2.529	0	50	CFAA	
Cc1c(C(=O)N2CC[C@@H](N)C2)oc2ccc(Cl)cc12	237764376	DTLSWDNHRIJEAC-SNVBAGLBSA-N	278.739	2.568	0	50	CFAA	
Cc1nonc1CN1CCO[C@@H](c2ccccc2Cl)C1	265101097	DVXQFCQBNXGZDU-CQSZACIVSA-N	293.754	2.605	0	50	CFAA	
O=C(O)CC1CCN(c2ncc(C(F)(F)F)s2)CC1	570097698	JTQSNFBTFNUGIP-UHFFFAOYSA-N	294.298	2.853	0	50	CFAA	
COc1ccc(CN(C)CC[C@@H]2CCOC2)cc1OC	670439698	FIQBVNQEWPIYBX-CYBMUJFWSA-N	279.380	2.562	0	50	CFAA	
O=C1NCCCC[C@H]1CSc1nc2ccccc2[nH]1	952881101	FZAIQBLLDZEERY-JTQLQIEISA-N	275.377	2.571	0	50	CFAA	
COCCCn1c(-c2ccco2)nc2ccccc2c1=O	2951926	OEVFLYRINONDDI-UHFFFAOYSA-N	284.315	2.693	0	50	CFAA	
Cc1cc(OC(=O)COC2CCC2)cc2cc[nH]c12	2325806016	MEQORGZFOJBKMU-UHFFFAOYSA-N	259.305	2.951	0	50	CFAA	
Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@H](C)C[C@H]2C)c1	2325874931	BOYRNNHPRGIARC-XNISGKROSA-N	275.392	2.969	0	50	CFAA	
CO[C@@H](C(=O)N[C@H]1CCc2c(O)cccc21)c1ccccc1	111600632	FHUROMYURHMQAB-DOTOQJQBSA-N	297.354	2.883	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@H](O)c1cc(F)cc(F)c1	238160082	QBKRMUXKGKGXSV-LLVKDONJSA-N	273.279	2.523	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(Cl)cc1	41941	DQGFSUNCSJBMIO-LBPRGKRZSA-N	293.750	2.781	0	50	CFAA	
O=C1C(Cl)=C(Cl)C(=O)N1c1cccc(Cl)c1	140780	RLRJZOHJBHQUJQ-UHFFFAOYSA-N	276.506	2.902	0	50	CFAA	
O=C(Nc1ccccc1)N[C@H](C(=O)O)c1ccccc1	173207	CYVUIVZXPUMWEB-ZDUSSCGKSA-N	270.288	2.634	0	50	CFAA	
CNc1ccc(S(=O)(=O)c2ccc(NC)cc2)cc1	241980	QLYUUMLHTCLKGI-UHFFFAOYSA-N	276.361	2.603	0	50	CFAA	
COC(=O)c1ccc(CN(C(C)=O)c2ccccc2)o1	522920	SZRVFJGEFLDYBD-UHFFFAOYSA-N	273.288	2.619	0	50	CFAA	
C[C@@H](CNCc1ccccc1)C(=O)NCc1ccccc1	1507926	HRQIYSUCKIYEGG-HNNXBMFYSA-N	282.387	2.729	0	50	CFAA	
O=C1N(C2CC2)CCC[C@]12CCCN2Cc1ccccc1	2356134868	GIHJCDZDKXZILJ-GOSISDBHSA-N	284.403	2.806	0	50	CFAA	
Cc1ccnc([C@H](Nc2ncc3c(ncn3C)n2)C2CC2)c1	2356170884	TWWBOKKLDDYZBL-CQSZACIVSA-N	294.362	2.630	0	50	CFAA	
COc1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1	6698059	MCUOPOJSLPOGIE-UHFFFAOYSA-N	291.372	2.516	0	50	CFAA	
CC(C)(C)c1csc(NC(=O)CN2C[C@H]3CC[C@H]2C3)n1	102851411	LVFLGISUTHAGOU-QWRGUYRKSA-N	293.436	2.863	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2ccccc2n1	104301134	GUYCQLRBHUURQF-YXAMBPQSSA-N	290.322	2.546	0	50	CFAA	
O=C(O)c1ccc(CN2CCc3ccccc3C2)o1	9260206	FSZQPQFODLZUJH-UHFFFAOYSA-N	257.289	2.536	0	50	CFAA	
COc1ccccc1NC(=O)CC(=O)Nc1ccc(C)cc1	57291835	GQNNHYWFMGVVEX-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2C[C@H]2C)cc1	248012153	YZAYXVKDCIHCMV-NTZNESFSSA-N	261.321	2.521	0	50	CFAA	
c1cc(CN2CCC[C@@H](c3ccn[nH]3)C2)c2c(c1)OCO2	20992244	BVJMONLBXWTBKK-GFCCVEGCSA-N	285.347	2.518	0	50	CFAA	
O=C(c1ccc(-n2cnnc2)cc1)N1CCC2(CCCC2)C1	173744848	UJYQRIGKDVDYBZ-UHFFFAOYSA-N	296.374	2.674	0	50	CFAA	
CCCc1nc(CN2Cc3ncccc3C2=O)cs1	65404718	QGHQTXTUYHRMBI-UHFFFAOYSA-N	273.361	2.647	0	50	CFAA	
CC(C)c1cc(CNC(=O)c2ccc3c(c2)CCO3)on1	114307316	RTIWJLMLMAQMST-UHFFFAOYSA-N	286.331	2.663	0	50	CFAA	
NC(=O)Cn1c(Cc2ccccc2Cl)nc2ccccc21	32497979	NGKDTYLLHHSYES-UHFFFAOYSA-N	299.761	2.766	0	50	CFAA	
Cc1nc([C@@H]2CCCN(Cc3cccc4cc[nH]c34)C2)n[nH]1	215571320	NENKHRGSSUZAQY-OAHLLOKOSA-N	295.390	2.974	0	50	CFAA	
OC1=Nc2cccc(OCC3(O)CCC3)c2CCC1	328991643	ILZYZVGATXZMHL-UHFFFAOYSA-N	261.321	2.905	0	50	CFAA	
O=C(NCC[C@H]1CCCCO1)c1cccc(OC(F)F)c1	181545369	VOJNIEWWMKRQHG-GFCCVEGCSA-N	299.317	2.977	0	50	CFAA	
CNC(=O)N1CCC[C@]1(C)Cc1ccc(F)cc1	334776679	JNUGHNGMJPJPLV-CQSZACIVSA-N	250.317	2.562	0	50	CFAA	
O=Cc1ccc2c(I)c[nH]c2c1	217041846	CQKMYCBXVMPREP-UHFFFAOYSA-N	271.057	2.585	0	50	CFAA	
CCn1c(CN(C)Cc2cc(C)no2)nc2ccccc21	215056474	VCTJILKCCNDJKP-UHFFFAOYSA-N	284.363	2.985	0	50	CFAA	
O=C(NCC1CCCCC1)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	222431833	PEYOILALWXGWPM-ZQDZILKHSA-N	291.391	2.596	0	50	CFAA	
CCCc1nc(-c2noc([C@H]3CCCOC3)n2)co1	289178317	QYEDYWJXWCUNAL-VIFPVBQESA-N	263.297	2.571	0	50	CFAA	
COc1ccc(-c2ncccc2N)c(-n2cccn2)c1	426684006	XOOIYNSNQGKWLQ-UHFFFAOYSA-N	266.304	2.525	0	50	CFAA	
NC[C@H]1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1	178540294	SNACTQPBOMCDIV-CQSZACIVSA-N	296.370	2.900	0	50	CFAA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)c1cccc3cccnc13)C2	426651929	AYLOYWQFVZULFM-HALDLXJZSA-N	296.370	2.732	0	50	CFAA	
O=C(NC1(c2ccccc2)CC1)N1CCCC[C@H]1CCO	426641367	LPFYUHWBKMMWBP-HNNXBMFYSA-N	288.391	2.622	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC12CCC(=O)CC2	95743406	MIZQULFRTFUAHQ-UHFFFAOYSA-N	253.342	2.899	0	50	CFAA	
CCn1c(C)cc(C(=O)N2CC[C@](C)(O)C(C)(C)C2)c1C	91391484	JHTPNAYBNHVKKU-KRWDZBQOSA-N	292.423	2.748	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccc(C)nc1N)C2	95530016	NEZHDUJLPMBVNG-LBPRGKRZSA-N	284.359	2.775	0	50	CFAA	
COCc1ccc(C(=O)N2CCC[C@@H](CSC)C2)o1	96136971	RUQRDZTXCOHIDC-LLVKDONJSA-N	283.393	2.641	0	50	CFAA	
c1ccc(Cn2cccn2)c(CN[C@H]2CCSC2)c1	236616618	UCVMZZPSKLIXRH-HNNXBMFYSA-N	273.405	2.527	0	50	CFAA	
Cn1nc(-c2ccccn2)nc1[C@H]1CCOC(C)(C)C1	91475889	AGSCBFKWOQTZTB-NSHDSACASA-N	272.352	2.550	0	50	CFAA	
C[C@H]1CCCCN1C1CN(CCCc2ccco2)C1	244884177	YGUZKAUAADGBPC-AWEZNQCLSA-N	262.397	2.771	0	50	CFAA	
Cc1nn(C)c(Cl)c1CN1CCCC[C@@H]1CCC(=O)O	50924283	HKFGYNXBGCIHOY-LLVKDONJSA-N	299.802	2.601	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)C2[C@@H]3CCC[C@@H]23)CCS1	248342495	JOUXLXGKEVQRKH-UTUOFQBUSA-N	253.411	2.633	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](c2nccn2C)C(C)C)s1	534648600	KAOPLLCJTVHPAO-LBPRGKRZSA-N	277.393	2.917	0	50	CFAA	
Fc1ccc(-c2n[nH]cc2CN[C@@H]2CCSC2)cc1	271948792	QSOQGHNYRHDNOS-CYBMUJFWSA-N	277.368	2.811	0	50	CFAA	
COc1ccccc1/C=C/CN1CCC[C@@H](O)CC1	294086941	RGZFMWSJDRSKSC-NFBGWVBBSA-N	261.365	2.555	0	50	CFAA	
CCC1(CC)C[C@H]1CNC(=O)c1cc(O)cc(C(=O)O)c1	822677195	RJOKPOJZJHWOBW-LBPRGKRZSA-N	291.347	2.647	0	50	CFAA	
CC[C@H](NC(=O)c1snnc1C(C)C)c1ncc(C)[nH]1	670449763	YHPQQTLOQBCRBC-VIFPVBQESA-N	293.396	2.574	0	50	CFAA	
CN(C(=O)c1n[nH]c2c1CCC2)c1ccc2[nH]ccc2c1	1875300465	DHNYIVFHHQOTGT-UHFFFAOYSA-N	280.331	2.656	0	50	CFAA	
C[C@@H](NC(=O)N1C[C@H]2C[C@H]2C1)c1cccc2cccnc12	1875278161	FQIZKPKYGQNBRB-BNOWGMLFSA-N	281.359	2.957	0	50	CFAA	
O=C(O)[C@@H]1CCN(Cc2coc3ccccc23)CC1(F)F	1875266339	ZEENBNVVKQBVLO-LBPRGKRZSA-N	295.285	2.975	0	50	CFAA	
Cc1ncncc1C(=O)Nc1ccc(N(C)C)c(Cl)c1	952986144	DVPGCMKIDFTJJN-UHFFFAOYSA-N	290.754	2.757	0	50	CFAA	
O=C(NC[C@@H]1CCCCCN1)c1ccc(Cl)c(F)c1	244659652	HGOROKVUKAZHDS-NSHDSACASA-N	284.762	2.741	0	50	CFAA	
Cc1n[nH]cc1CN[C@@H](C)c1cnn(C(C)(C)C)c1C	276544232	PKWQFTAYSLZUGB-NSHDSACASA-N	275.400	2.829	0	50	CFAA	
CS[C@@H]1CC[C@H](N(C)C(=O)c2ccccc2N)C1	170681655	AGSCOZJDLSXTFH-WDEREUQCSA-N	264.394	2.625	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)OCc2nonc2C)C1(C)C	170638315	KKBBJJGZNJVZFL-PWSUYJOCSA-N	264.325	2.660	0	50	CFAA	
C=CC(=O)NC1(C(=O)OC(C)(C)C)CCCCCC1	585124683	MVENPLMSEQCIKF-UHFFFAOYSA-N	267.369	2.723	0	50	CFAA	
Cn1ccc(/C=C/C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1	408514445	ATZFXPAGBHLACW-KXLSMFKISA-N	258.365	2.687	0	50	CFAA	
C[C@H](Cc1ccco1)NC(=O)c1cc(O)nc(C2CC2)c1	771094822	LDTBCFUMHHQLSS-SNVBAGLBSA-N	286.331	2.619	0	50	CFAA	
CCn1nc(C)nc1-c1ccc(-c2cn[nH]c2)cc1	1875245377	XHASDIPMUAZPQO-UHFFFAOYSA-N	253.309	2.664	0	50	CFAA	
C[C@@H](O)C1(Nc2nc3cccc(F)c3s2)CC1	664549412	QCTKHZGKCJLYSM-SSDOTTSWSA-N	252.314	2.761	0	50	CFAA	
CCC1=NO[C@@H](CN(C)Cc2ccc3nsnc3c2)C1	1529167902	SMFNHWUHGRQFSX-GFCCVEGCSA-N	290.392	2.678	0	50	CFAA	
CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)CC	5050559	WDHGYTMPTSFKGV-UHFFFAOYSA-N	286.375	2.985	0	50	CFAA	
Fc1ccc(N[C@H]2CCCN(Cc3cnc[nH]3)C2)cc1	15075050	KFFPFPIDNYFXQS-AWEZNQCLSA-N	274.343	2.625	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N2CCC(C)CC2)c1	16577046	VNAOQNAEBUKKPP-UHFFFAOYSA-N	267.394	2.557	0	50	CFAA	
O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1	18286140	ZBZUSIRGXUAECB-UHFFFAOYSA-N	291.357	2.866	0	50	CFAA	
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1	18847037	WUADCCWRTIWANL-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	endogenous,in-man
COc1ccc(C(=O)Nc2cccc(OC(C)=O)c2)cc1	2879120	HJYZDULAESHKSU-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
COc1ccc(/C=C/C(=O)OCCN(C)C(C)(C)C)cc1	1862127	SNDHSZQLNXKMTR-DHZHZOJOSA-N	291.391	2.982	0	50	CFAA	
Cc1cccc(-c2noc(CNC(=O)C(C)(C)C)n2)c1	4502230	KYCNXLQDWPIDAU-UHFFFAOYSA-N	273.336	2.707	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(c2cnc3ccccc3n2)C1	1857697105	VOPZUMRYBHDCBK-CYBMUJFWSA-N	282.391	2.693	0	50	CFAA	
O=C(c1ccoc1)N1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1	225528177	HCGWIDGKKMRTHW-BXUZGUMPSA-N	293.269	2.506	0	50	CFAA	
O=C(N[C@H]1CC[C@H](CO)CC1)c1cc2ccccc2cc1O	245984326	ZHFKAKLOTVIULP-NNUKFRKNSA-N	299.370	2.826	0	50	CFAA	
C[C@@H](N[C@H]1CC(C)(C)CCc2ccccc21)c1nnnn1C	253429972	VGDUDXCXUMJDQE-DOMZBBRYSA-N	299.422	2.965	0	50	CFAA	
O=C(c1ccc(Cl)c(F)c1)N1CCOc2ccncc21	157534620	NRAMSVYURVSHAD-UHFFFAOYSA-N	292.697	2.913	0	50	CFAA	
Cc1nc(-c2cccnc2)nc(N2C[C@H](C)O[C@H](C)C2)c1C	265406657	CGEKNVSULIVNSK-TXEJJXNPSA-N	298.390	2.769	0	50	CFAA	
O=C(CCN1CCCC1)Nc1cccc(Br)c1	453196	WCPHOHCVISFQHF-UHFFFAOYSA-N	297.196	2.874	0	50	CFAA	
CCc1ccc(NC(=O)N2CC[C@H](C(=O)O)C2)cc1Cl	263052647	NNSKIKKHAGJZFJ-JTQLQIEISA-N	296.754	2.841	0	50	CFAA	
Cn1cc(-c2nnc3n2CC[C@H](C(C)(C)C)CC3)cn1	2100557017	WTOKGXCPSCBOJJ-GFCCVEGCSA-N	273.384	2.677	0	50	CFAA	
Cc1cc(NC(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)on1	2325787332	TZDUDRGWLCKTNC-GRYCIOLGSA-N	261.325	2.707	0	50	CFAA	
O=C(NC[C@H]1CCCO1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	2332237303	BEQXZPHYWAHDJM-YYVONYOCSA-N	297.826	2.859	0	50	CFAA	
COC(=O)c1c(O)cn(-c2ccc(C)c(C)c2)c1C	218447	RUMBVVDHHFLLIK-UHFFFAOYSA-N	259.305	2.895	0	50	CFAA	
COc1ccc(-c2nc3ccc(O)cc3c(=O)o2)cc1	367726	PSJQKPHNYGJAPG-UHFFFAOYSA-N	269.256	2.569	0	50	CFAA	
CC(=O)Nc1ccc(-c2nc[nH]c2Br)cc1	494896	USXLCWMMKBYZHV-UHFFFAOYSA-N	280.125	2.798	0	50	CFAA	
CC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F	2849020	CHCGOIDAVLLILM-UHFFFAOYSA-N	254.154	2.947	0	50	CFAA	
Cc1c(C(=O)O)[nH]c2c1C(=O)C[C@@H](c1cccs1)C2	4148933	XRTHRSKIDIWWEJ-QMMMGPOBSA-N	275.329	2.996	0	50	CFAA	
CC[C@@H]1CCCCN1CN1C(=O)c2ccccc2C1=O	54201866	GTHRDDXAAKTDJS-GFCCVEGCSA-N	272.348	2.505	0	50	CFAA	
OCc1ccc(OCc2cnc(Cl)s2)cc1	1405391	OPDYAHAAXKUKKV-UHFFFAOYSA-N	255.726	2.868	0	50	CFAA	
CCOc1cc(C)c(C)cc1S(=O)(=O)NC(C)(C)C	9062058	LTXFVTKKOOFHPI-UHFFFAOYSA-N	285.409	2.779	0	50	CFAA	
Cc1cc2c(c(-c3cnc4ccccc4n3)c1)O[C@H](CN)C2	67490865	AVEMOYYTIKPRFZ-ZDUSSCGKSA-N	291.354	2.867	0	50	CFAA	
Cc1cc(C)nc(NCc2csc(-c3ncccn3)n2)n1	65461811	XAIUAMNPBPFYOU-UHFFFAOYSA-N	298.375	2.619	0	50	CFAA	
Fc1cccc(C[C@H]2CN(Cc3nccs3)CCO2)c1	20601744	OPOYSMZTRAHKKT-AWEZNQCLSA-N	292.379	2.726	0	50	CFAA	
CC(C)(C)CS(=O)(=O)Cc1ccc(F)c(F)c1	281914993	QOSRDWDBHGJHNH-UHFFFAOYSA-N	262.321	2.926	0	50	CFAA	
Cc1ccc(CN2CC[C@H](CNC(=O)CC3CC3)C2)cc1	67869284	FSMFOWGININOGH-QGZVFWFLSA-N	286.419	2.733	0	50	CFAA	
O=C(NCc1ccccc1)Nc1sccc1C(=O)O	62827506	SOTFAQCASSGVMA-UHFFFAOYSA-N	276.317	2.768	0	50	CFAA	
C[C@H](Cc1cccs1)NCCC(=O)Nc1cccnc1	65393510	IECPPKANWSMHPB-GFCCVEGCSA-N	289.404	2.693	0	50	CFAA	
CCCCCc1nnc(NC(=O)c2cc[nH]c2)s1	68303701	DUALBBJYRHANEG-UHFFFAOYSA-N	264.354	2.851	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(F)c1	35123383	AQHILEZPERGZON-MNOVXSKESA-N	279.311	2.964	0	50	CFAA	
Cc1ccc(C(C)C)cc1OCCCCNCCN	39960863	BPSHCXHBVABUSQ-UHFFFAOYSA-N	264.413	2.826	0	50	CFAA	
CCc1ncsc1NC(=O)c1nc2cccnc2s1	253392963	NIANOPVDBXCHFH-UHFFFAOYSA-N	290.373	2.963	0	50	CFAA	
C[C@@H]1CN(C(=O)CCC2CCCC2)C[C@@]2(CCO[C@@H]2C)O1	328587887	HSEMYPXPNRAIPD-CKEIUWERSA-N	295.423	2.752	0	50	CFAA	
Cc1ccc([C@H]2C[C@H](C)N(C(=O)N=c3cccn[nH]3)C2)cc1	328587620	DHQRYSDCDDZRJD-ZFWWWQNUSA-N	296.374	2.617	0	50	CFAA	
O=C(c1ncccc1O)N1CC[C@H](c2ccc(F)cc2)C1	77284571	KNNZDFIAQWGJKY-LBPRGKRZSA-N	286.306	2.556	0	50	CFAA	
O=C(O)[C@H]1CCc2ccc(Br)cc2C1	212581046	LURAXAHWVHYZKT-QMMMGPOBSA-N	255.111	2.639	0	50	CFAA	
CCn1cc(C2CCN(c3ccc(F)cn3)CC2)cn1	241371326	MMQNZZUEYGIFCI-UHFFFAOYSA-N	274.343	2.821	0	50	CFAA	
CC(C)OC(=O)N1CC[C@H](Cc2ccc(C(=O)O)cc2)C1	72418566	PTCDYHAKQKXCGI-CYBMUJFWSA-N	291.347	2.794	0	50	CFAA	
Cc1ncc([C@H](C)N[C@H]2CCO[C@H](C3CC3)C2)c(C)n1	157911511	SRGCZSRAAKAYEZ-PJODQICGSA-N	275.396	2.702	0	50	CFAA	
Cn1ccnc1[C@@H]1CCN(C(=O)[C@H]2CC23CCCCC3)C1	334342098	PJCCJIRABXPREJ-ZIAGYGMSSA-N	287.407	2.706	0	50	CFAA	
COc1cc(CN(C)CCCn2cccn2)ccc1F	216247685	YQICSSAXOLQKAL-UHFFFAOYSA-N	277.343	2.553	0	50	CFAA	
COCCOC(=O)N(C)[C@@H](C)c1nc(C)sc1C	72145297	PWMGVYUHUPXQMQ-QMMMGPOBSA-N	272.370	2.536	0	50	CFAA	
O=C(O)c1cc2c(Br)c(F)ccc2[nH]1	238855695	SRKVVSSMXZCXCE-UHFFFAOYSA-N	258.046	2.768	0	50	CFAA	
CO[C@@H]1Cc2ccccc2N(C(=O)c2ocnc2C2CC2)C1	288664516	BVBVATLRIDVFEG-CYBMUJFWSA-N	298.342	2.770	0	50	CFAA	
C1=C(c2ccccc2)CN(c2ncnc3n[nH]cc23)CC1	343149410	ODFWUBUSZWTZNF-UHFFFAOYSA-N	277.331	2.647	0	50	CFAA	
CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1	130162239	DTUWPGQIYOLWAR-UHFFFAOYSA-N	282.409	2.641	0	50	CFAA	
Cc1nc(C(C)C)ccc1C(=O)N(C)Cc1cnc[nH]1	616928840	OAKVNNNRKWMHHY-UHFFFAOYSA-N	272.352	2.509	0	50	CFAA	
Cn1ccc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc21	40309875	CFADCGWACHVFKR-UHFFFAOYSA-N	293.326	2.530	0	50	CFAA	biogenic
COCCN(C/C=C/c1ccccc1)C(=O)[C@@H]1CC12CC2	426479639	DTDSNKGBJOEOOB-WHWKNOJMSA-N	285.387	2.975	0	50	CFAA	
CCc1noc(CC[C@@H]2CCCN3CCCC[C@H]23)n1	95358197	WYXUZKBRQBCHIE-QWHCGFSZSA-N	263.385	2.829	0	50	CFAA	
COc1cccn(CCOc2ccc(C)c(C)c2)c1=O	95521718	KSXFIBIVXRAYPD-UHFFFAOYSA-N	273.332	2.553	0	50	CFAA	
CCc1ccc(C[C@]2(O)C[C@H](C)N(C)C[C@H]2C)cc1	242463368	CZHRRKKPZIBEFS-JKIFEVAISA-N	261.409	2.883	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1NCc1nccs1	184553555	WXTMSRZASWSUGT-WDEREUQCSA-N	297.424	2.679	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2C)CCN(C)[C@H]1C	255963355	AVJHHMSHPYWQSR-BBRMVZONSA-N	261.365	2.868	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(Cl)cc(Cl)c1OC(F)F	263623247	FXXLGRWOLWIVIY-LURJTMIESA-N	287.045	2.713	0	50	CFAA	
Cc1cc(N2CCC3(CC2)CNC(=O)C3)c2ccccc2n1	65410062	LEIBYHXZZMFCAT-UHFFFAOYSA-N	295.386	2.650	0	50	CFAA	
O=C1CC(C2CCC2)=NN1[C@@H]1CCOC2(CCCC2)C1	871963667	KLBJOPOXDOTZCC-CYBMUJFWSA-N	276.380	2.867	0	50	CFAA	
CC(C)c1cncc(NC(=O)c2ccc3c(n2)OCCO3)c1	888236964	MTUZDIFDAWVUGB-UHFFFAOYSA-N	299.330	2.624	0	50	CFAA	
Cc1cc(N2CCc3ccccc3C2)n2nc(C)cc2n1	72411837	GWLKHDCDGRFWSF-UHFFFAOYSA-N	278.359	2.909	0	50	CFAA	
CCN(C)C(=O)CNc1ccnc2ccc(Cl)cc12	274749800	HFTBQEXSUOPPQM-UHFFFAOYSA-N	277.755	2.778	0	50	CFAA	
COCCC1(c2nc(Cn3cnc4ccccc43)no2)CC1	278263768	VAQSUGIBAPRSFJ-UHFFFAOYSA-N	298.346	2.536	0	50	CFAA	
O=C(Nc1cnns1)c1csc(-c2ccoc2)n1	170603823	PVUAEYHFCBEEGE-UHFFFAOYSA-N	278.318	2.507	0	50	CFAA	
COC[C@H](C)C(=O)Nc1ccc(OC2CCCC2)nc1	171470388	SOUVFPDGGYNQMZ-NSHDSACASA-N	278.352	2.624	0	50	CFAA	
C[C@@H](NCc1ccns1)[C@@H](c1ccccc1)N(C)C	585117774	WJNMCDGBJXWADE-DOMZBBRYSA-N	275.421	2.924	0	50	CFAA	
CC(C)(C)c1ccc(S(=O)(=O)NCC2CSC2)cc1	585115189	QEQKFDVLTIMIJV-UHFFFAOYSA-N	299.461	2.625	0	50	CFAA	
O=Cc1noc(-c2ccccc2)c1Br	215294475	JVPUNVSYUJAZNL-UHFFFAOYSA-N	252.067	2.917	0	50	CFAA	
CCCC(=O)N1CC[C@@H](C)[C@H](CNC(=O)OC(C)(C)C)C1	408520755	VPQIXQVGJZVIGY-CHWSQXEVSA-N	298.427	2.796	0	50	CFAA	
C/C=C(\C)C(=O)N(CCC(=O)O)Cc1cccc(F)c1F	221724305	UDCORKIHJGCGHX-XCVCLJGOSA-N	297.301	2.734	0	50	CFAA	
CCc1ccc([C@@H](NC(=O)c2cnnc(O)c2)C(C)C)cc1	665818279	HGHHOMQQBKQETP-INIZCTEOSA-N	299.374	2.872	0	50	CFAA	
CCCN1CCC(NCCc2ccc(OC)cc2)CC1	96876697	KYQRPXTXRILIHQ-UHFFFAOYSA-N	276.424	2.702	0	50	CFAA	
CCNc1ccnc(N(C)Cc2cc(C)cc(C)n2)n1	1529112476	LUPSCMCCXDDZOU-UHFFFAOYSA-N	271.368	2.557	0	50	CFAA	
O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)O	308231	XBQHJGSINOCXKC-VUWKKMCJSA-N	293.322	2.942	0	50	CFAA	
Cc1cc(NC(=O)NC(C(F)(F)F)C(F)(F)F)no1	1076192	GETWVIWWBKOQNY-UHFFFAOYSA-N	291.151	2.598	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N2CC[C@@](C)(C(=O)O)C2)c1	157495769	NVYDMJWILLBADV-CQSZACIVSA-N	281.739	2.585	0	50	CFAA	
Cc1cccc(C)c1-n1nnnc1[C@@H](CC(C)C)N(C)C	4016417	ZKZFVZHSVUUKKF-CQSZACIVSA-N	287.411	2.928	0	50	CFAA	
CN(C)CC[C@@H]1CN(C(=O)CCC2CCCCC2)CCO1	12299606	RJACCCFLDJTMCK-MRXNPFEDSA-N	296.455	2.526	0	50	CFAA	
CCCc1ccc([C@@H](C)NC(=O)[C@H]2CCCO2)cc1	13329065	RJJVDGNFNIOLSZ-IUODEOHRSA-N	261.365	2.995	0	50	CFAA	
CCc1cc(C(=O)Nc2ccc(C(C)=O)cc2)no1	15830575	ROCFSGXVJAPUHV-UHFFFAOYSA-N	258.277	2.692	0	50	CFAA	
COc1ccc(C(=O)NCc2nc(C)cs2)cc1F	19300753	PFOAJSRWAVNTQS-UHFFFAOYSA-N	280.324	2.529	0	50	CFAA	
S=C1NCN(Cc2ccccc2)CN1c1ccccc1	19790859	ZMTQGXKQAACOLK-UHFFFAOYSA-N	283.400	2.798	0	50	CFAA	
COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC	2668949	JSYBQANETQMMED-UHFFFAOYSA-N	299.326	2.968	0	50	CFAA	
Cc1cc(/C=C2/SC(=N)NC2=O)c(C)n1-c1cccnc1	4123520	GFPVXTHPWJMZQL-NTUHNPAUSA-N	298.371	2.628	0	50	CFAA	
Cc1sc2ncnc(N3CCC(C(=O)O)CC3)c2c1C	873808	YSVHBIQVEFNKPG-UHFFFAOYSA-N	291.376	2.609	0	50	CFAA	in-vitro
CC[C@H](Sc1nc2ccc(F)cc2[nH]1)C(=O)O	9927108	XSKJYKZDHZIFIV-VIFPVBQESA-N	254.286	2.657	0	50	CFAA	
O[C@H](CNC1CCCC1)COC12CC3CC(CC(C3)C1)C2	10434710	QOBPLQVGQQBALC-UFPBRMSXSA-N	293.451	2.865	0	50	CFAA	
COc1ccc([C@H]2CCCN2c2nnc(C)o2)cc1F	664366936	FODDTJPUNMPEER-GFCCVEGCSA-N	277.299	2.867	0	50	CFAA	
CSCCCN1C[C@H](c2cccc(F)c2)[C@@H](C(=O)O)C1	247551775	WCVVHDKLJDBOTN-KGLIPLIRSA-N	297.395	2.679	0	50	CFAA	
O=C(Cn1cccn1)N1CCC[C@H]1CCc1ccccc1	363213688	BZAXKHXZKAOGHX-INIZCTEOSA-N	283.375	2.507	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(CCCc2ccccc2)C1	243700	DJXVUKSGMPSAOZ-MRXNPFEDSA-N	275.392	2.894	0	50	CFAA	
COc1cc(Cl)ccc1NC(=O)n1ccnc1	399248	ZXEGOUZSQOUJFI-UHFFFAOYSA-N	251.673	2.625	0	50	CFAA	
O=C(NCC(F)(F)F)N1C[C@@H]2CCCCC[C@H]21	253429230	GVSMBJBNHXXZJJ-DTWKUNHWSA-N	250.264	2.523	0	50	CFAA	
CCOC(=O)C1(CCCc2ccccc2)CCNCC1	67935012	FLXHUMAYJWAQHH-UHFFFAOYSA-N	275.392	2.942	0	50	CFAA	
Fc1ccccc1-c1cc(CNC2CCOCC2)on1	584901346	APZZVJMWNQINFY-UHFFFAOYSA-N	276.311	2.749	0	50	CFAA	
CCNc1ncc(C(=O)NC[C@H]2CCCC(C)(C)O2)s1	890122857	LEMYYCCTYZQUEO-SNVBAGLBSA-N	297.424	2.652	0	50	CFAA	
COc1ccc2cc(CNC3=NCCCCN3)ccc2c1	849215181	SVDZNZOJXVSRJH-UHFFFAOYSA-N	283.375	2.677	0	50	CFAA	
C=CC(=O)N[C@H](CC1CCOCC1)c1ccccc1	2325884439	OSDKMWLTWULSDM-OAHLLOKOSA-N	259.349	2.847	0	50	CFAA	
Cc1ccccc1-c1nc2ccccc2c(=O)n1C	186966	CYHHURWRFCFHAS-UHFFFAOYSA-N	250.301	2.909	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1	255690	JJPPQCMKPDTIGD-UHFFFAOYSA-N	275.373	2.615	0	50	CFAA	
COC(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1	311125	IBMQOPVEYWFUDI-UHFFFAOYSA-N	284.315	2.795	0	50	CFAA	
CC(C)COC(=O)n1ccc(C(=O)Nc2ccccc2)n1	350672	ZXVXVMUEOFLQGA-UHFFFAOYSA-N	287.319	2.776	0	50	CFAA	
Cc1cc(NC(=O)COc2c(C)cccc2C)no1	363719	UYIPGOLZXMTYSX-UHFFFAOYSA-N	260.293	2.617	0	50	CFAA	
O=C(C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	473563	NCCKEOFKBPWXPK-UHFFFAOYSA-N	298.308	2.764	0	50	CFAA	
Cc1cc(=O)oc2c1c(C)nn2-c1cccc(F)c1	2487798	UAOHQJQMBOOFDW-UHFFFAOYSA-N	258.252	2.735	0	50	CFAA	
C[C@H]1C[C@@H](O)N(C(=O)c2ccccc2)N1Cc1ccccc1	4018051	KLQIBOUOEIPJNC-WMLDXEAASA-N	296.370	2.657	0	50	CFAA	
CCOC(=O)c1c(C)nc(C)nc1NC(=O)c1ccccc1	6667451	RCRYGITYALDSMM-UHFFFAOYSA-N	299.330	2.522	0	50	CFAA	
COc1ncccc1N(C)C(=O)c1ccc(C)c(C(C)=O)c1	225721026	GSRIGIGEYLCJFV-UHFFFAOYSA-N	298.342	2.878	0	50	CFAA	
Fc1ccc(CC2CCN(C[C@@H]3[C@H]4CNC[C@H]43)CC2)cc1	102368053	HSPJQIHYPHCOJP-PIIMJCKOSA-N	288.410	2.546	0	50	CFAA	
Nc1ccccc1N/C=C1\N=C(c2ccccc2)OC1=O	100510455	VCKLPIGCOGXBDM-UVTDQMKNSA-N	279.299	2.526	0	50	CFAA	
CC[C@](C)(NC(=O)[C@@H]1C[C@H]1c1cccc(C)c1)C(=O)OC	248108125	RKENQCMEANDWEY-VBQJREDUSA-N	289.375	2.556	0	50	CFAA	
CC(C)[C@H](N[C@H](C)C1CCOCC1)C(=O)OC(C)(C)C	347119619	BSCJTIPCMSWDEQ-OCCSQVGLSA-N	285.428	2.757	0	50	CFAA	
Cc1csc(NC(=O)N2CCC[C@@H]2C2CC2)n1	377543506	KOWMPINLIGTGEL-SNVBAGLBSA-N	251.355	2.858	0	50	CFAA	
COc1ccc(CN2CCCC[C@@H]2c2nc[nH]n2)cc1F	121720652	WTRPEJRPSQNCPI-CYBMUJFWSA-N	290.342	2.680	0	50	CFAA	
Cc1noc([C@H](NCc2cccs2)C2CCOCC2)n1	328624354	JTVOMBNYDJCXFC-CYBMUJFWSA-N	293.392	2.697	0	50	CFAA	
C[C@@H](Cc1ccncc1)Nc1cc(N2CCCCC2)ncn1	65381970	ZDCARZWWUOMWSC-AWEZNQCLSA-N	297.406	2.905	0	50	CFAA	
CCC(CC)N[C@H]1CCCN(Cc2cccnc2)C1	65373182	PRFLHOUPDZYTMI-INIZCTEOSA-N	261.413	2.824	0	50	CFAA	
CCn1cc(Cl)c(C(=O)N2[C@H](C)CCC[C@H]2C)n1	2780736	BOHPPYWXRIVZIH-NXEZZACHSA-N	269.776	2.960	0	50	CFAA	
CCOC(=O)C[C@@H](C)NC(=O)c1c(C)cc(C)cc1C	125413853	HBRCDMGPSLCOSQ-CYBMUJFWSA-N	277.364	2.683	0	50	CFAA	
CCCc1nnc2sc(-c3ccc4[nH]cnc4c3)nn12	71760036	IHFASFKWTMMWQX-UHFFFAOYSA-N	284.348	2.682	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@H]1Cc2ccccc2N(C)C1	363669929	IYZPYRCGKFVOBI-ZDUSSCGKSA-N	299.374	2.793	0	50	CFAA	
CC(=O)c1ccccc1-c1cc(-n2cc(C)cn2)ncn1	32603585	HAAQNAFOTCXDJH-UHFFFAOYSA-N	278.315	2.840	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2cc3ccccc3nc2C)C1	159032047	KUAKUGBODBFJKH-CQSZACIVSA-N	297.402	2.615	0	50	CFAA	
OC1CC(c2cc(NCc3ccc(Cl)cc3)ncn2)C1	218879079	NHOVEPWEYQLKSJ-UHFFFAOYSA-N	289.766	2.980	0	50	CFAA	
O=C([C@H]1C[C@H]1C1CC1)N1CCC2(CCC(O)CC2)CC1	336306114	OEABWONWCCFKRD-GJZGRUSLSA-N	277.408	2.576	0	50	CFAA	
CC[C@@H]1c2cccn2CCN1C(=O)CCc1cscn1	239352608	ACOQLWJMBKSMLS-CYBMUJFWSA-N	289.404	2.871	0	50	CFAA	
COCc1ccc(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)o1	242302129	YPTRLIXPAQNNQY-MRVWCRGKSA-N	294.347	2.786	0	50	CFAA	
CCOC(=O)N1CCC([C@@H](O)c2cccc(Cl)n2)CC1	43191078	CFCPGVVSPJWMFI-CYBMUJFWSA-N	298.770	2.637	0	50	CFAA	
CO[C@H](C(=O)N(Cc1ccccn1)C1CC1)c1ccccc1	192524326	IJIJAXGUMLEKKC-KRWDZBQOSA-N	296.370	2.960	0	50	CFAA	
CCn1ccnc1CN(C)C(=O)[C@@H]1CCc2ccccc2C1	221341458	TUNQEPINAIBVHH-MRXNPFEDSA-N	297.402	2.667	0	50	CFAA	
Cc1nnc(N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)o1	95374801	YNWCDAUSCPTHRD-LBPRGKRZSA-N	297.362	2.713	0	50	CFAA	
COc1cc(-c2cnc3nc[nH]c3c2)cc(OC)c1OC	96138425	XTMGZSLOABFYTK-UHFFFAOYSA-N	285.303	2.651	0	50	CFAA	
Cl[C@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@H]([C@H]1[C@@H]([C@@H]63)[C@H]7%10)[C@H]1[C@H]9[C@H]([C@@H]58)[C@H]4[C@H]12	257356380	HRYZNYSHAGBSOM-RUVOXQSJSA-N	294.825	2.821	0	50	CFAA	
CCN(Cc1ncc(C)c(O)c1C)CC(F)(F)F	253536980	SGBQSKWNBAESIZ-UHFFFAOYSA-N	262.275	2.788	0	50	CFAA	
C/C(=C\C(=O)N1CCCC[C@@H]1CN)c1cccc(F)c1	269161687	BQVZIGXVPWVFPR-SAAWKEMMSA-N	276.355	2.569	0	50	CFAA	
CCC[C@@H](CNC(=O)c1cc(F)cc(Cl)c1)N(C)C	534654469	OEZBMRVXXDEXRP-ZDUSSCGKSA-N	286.778	2.939	0	50	CFAA	
O=C1CC[C@@H](NC2(Cc3ccc(Cl)cc3)CC2)CCN1	534633074	CVZOLTXVDORWOS-CQSZACIVSA-N	292.810	2.673	0	50	CFAA	
CCCOc1ccccc1[C@H](C)NC(=O)NCCF	534663435	FCPAIGJOGOZCJL-NSHDSACASA-N	268.332	2.805	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)C[C@H]1CCc2ccccc21	584896176	MQDYAOZTPVIDTA-CQSZACIVSA-N	283.375	2.797	0	50	CFAA	
C=CC(=O)N(CC1=CCCCC1)Cc1cnn2c1CCC2	1875388953	WKRIBAMXNOFRDJ-UHFFFAOYSA-N	285.391	2.844	0	50	CFAA	
Cn1nccc1-c1ccccc1OC[C@@H]1C[N@@]1C1CCC1	1875378492	DYKGXIKBELCOQI-XOBRGWDASA-N	283.375	2.703	0	50	CFAA	
Cn1ncc([C@@]23CCC[C@H]2C3)c1CNC(=O)OC(C)(C)C	1875304894	YMTJRXOEIBZWTF-MEDUHNTESA-N	291.395	2.886	0	50	CFAA	
CC(C)OCc1cccc(-c2nc(C(=O)O)co2)c1	952883945	TXQOOCTWNYWTOG-UHFFFAOYSA-N	261.277	2.965	0	50	CFAA	
Cc1cccc(CN(Cc2nccn2C)C[C@H]2CCCO2)c1	952985182	QEBLRLZGPCHUMY-QGZVFWFLSA-N	299.418	2.910	0	50	CFAA	
CCC[C@H]1C=CCN1C(=O)/C=C/c1cc(CO)cs1	952972287	HVHCNAFFAZTZPP-YBJDMEARSA-N	277.389	2.821	0	50	CFAA	
Clc1cnccc1CN1CCO[C@H]2CCCC[C@H]21	245289954	GHGXUKWSOROJLP-KGLIPLIRSA-N	266.772	2.878	0	50	CFAA	
Cc1cc(NCc2nc(C)c(C)s2)cc(C(N)=O)c1	894731366	QKPRGCKYSSDCHU-UHFFFAOYSA-N	275.377	2.779	0	50	CFAA	
c1ccc(CCN2CCN(Cc3nccs3)CC2)cc1	134958320	VBUYMSIFXBGVDR-UHFFFAOYSA-N	287.432	2.503	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC[C@@H]1CC=CCC1	275364630	WDRJLZMWICZMFL-VYDXJSESSA-N	289.423	2.813	0	50	CFAA	
Cc1ccc(C)c([C@H](C)N(C)C(=O)c2cc(C(N)=O)c[nH]2)c1	170020733	VULKFGFDTLUWBT-LBPRGKRZSA-N	299.374	2.564	0	50	CFAA	
O=C(NC1CCOCC1)N[C@H]1CCSc2ccccc21	193448398	QWNLPSVDMVLPRY-ZDUSSCGKSA-N	292.404	2.702	0	50	CFAA	
Cc1ccc(-c2cc(CN(CCO)CC(F)F)on2)cc1	194854131	XXEIOZWSFSCVAZ-UHFFFAOYSA-N	296.317	2.709	0	50	CFAA	
Cn1cc(N2CCC[C@@H](SCCC3CCC3)C2=O)cn1	596422912	POVQUNPRKHQMOI-CQSZACIVSA-N	293.436	2.839	0	50	CFAA	
CC1=C(C(=O)N[C@H](C)c2ccc(C)c(C)c2)OCCO1	1506407687	JSVLREBQQCWXBH-GFCCVEGCSA-N	275.348	2.759	0	50	CFAA	
CC[C@@H]1COCCN1C(=O)C(C)(C)Nc1ccc(C)cc1	1506418385	XGEXDNZCSHRWDE-OAHLLOKOSA-N	290.407	2.823	0	50	CFAA	
CC(C)CCC(=O)N1CC[C@H](C(=O)O)[C@H]2CCC[C@H]21	630278745	HPWYLCMOTJGOGB-FRRDWIJNSA-N	267.369	2.524	0	50	CFAA	
O=C(O)CN1CCC(CCc2ccc(F)cc2F)CC1	655928775	VTADKGGYWWVCGX-UHFFFAOYSA-N	283.318	2.694	0	50	CFAA	
CC[C@H](N[C@H]1CCCc2sccc21)C(=O)OC	134975303	SULNIEUJXIJKLX-QWRGUYRKSA-N	253.367	2.667	0	50	CFAA	
COc1ccc(-c2nocc2-c2cnn(C)c2)cc1	1848443993	AOEVGDYMVVQTLI-UHFFFAOYSA-N	255.277	2.751	0	50	CFAA	
CC(=O)c1cnc(NCc2ccc3c(c2)CCCO3)nc1C	1772701000	ALKKZLXZFOUBHQ-UHFFFAOYSA-N	297.358	2.925	0	50	CFAA	
Cc1ccnc([C@H](C)NC(=O)c2ccc(F)cc2O)c1	1772712258	MHWIGJQYKNWTDY-JTQLQIEISA-N	274.295	2.726	0	50	CFAA	
O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccncc1	14559906	GJLJCCBPANFBME-UHFFFAOYSA-N	295.342	2.570	0	50	CFAA	
CCn1ncc(C)c1NC(=O)CCN1Cc2ccccc2C1	19741727	GNFVSLDFURPWGO-UHFFFAOYSA-N	298.390	2.556	0	50	CFAA	
Cc1cc(C(=O)Nc2ccn(Cc3ccccc3C)n2)on1	6738085	HHIGHKFJUKUWLB-UHFFFAOYSA-N	296.330	2.789	0	50	CFAA	
C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cc1	6746565	ULBPBNYTBSKCRG-SECBINFHSA-N	292.722	2.690	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)N2CSC[C@H]2C(=O)O)cc1	320760	DWQBUXLRDLZXCD-LBPRGKRZSA-N	293.388	2.584	0	50	CFAA	in-vitro
Cc1cc(CNC(=O)[C@]2(C)CC[C@H](C)C2(C)C)n(C)n1	335159325	ZVLGTBJXZSPTRL-ZBEGNZNMSA-N	277.412	2.807	0	50	CFAA	
CCCc1ccc(CN2C[C@H](C(=O)O)[C@@H](C3CC3)C2)o1	253608207	ITJVQZRJRTYXMM-CABCVRRESA-N	277.364	2.775	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1cccc2ccccc12	12381508	VQUUAVJWRYBSGX-UHFFFAOYSA-N	263.362	2.917	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1cc(C)oc1C	8772595	FJAUTPKNQFNEKF-UHFFFAOYSA-N	273.288	2.935	0	50	CFAA	
C[C@H](CC(=O)Nc1cccc(CC(=O)O)c1)C(F)(F)F	630143562	GVRKWCYFPMHRCQ-MRVPVSSYSA-N	289.253	2.841	0	50	CFAA	
CC[C@H]1CC[C@H](C(=O)N2CCC[C@H](O)CC2)CC1	386042619	DZOURSKADCGYIC-IHRRRGAJSA-N	253.386	2.576	0	50	CFAA	
O=C(O)[C@]12C[C@H]3C[C@@H](C[C@](Br)(C3)C1)C2	1857777882	DJUDQBVINJIMFO-OYBPUVFXSA-N	259.143	2.805	0	50	CFAA	
Cc1sc(-c2ccc(C(N)=O)cc2)c(C(=O)O)c1C	1875369009	VFYKMDCWMJTLGK-UHFFFAOYSA-N	275.329	2.829	0	50	CFAA	
CC(C)(C)[C@H](O)C(=O)NCC[C@@H]1CCc2ccccc21	2325750868	FSWBAPJDYNZZIK-DZGCQCFKSA-N	275.392	2.630	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1ccc(C)cc1Br	2582540	JWMOLPFKQUZGIE-LLVKDONJSA-N	286.169	2.711	0	50	CFAA	
COc1cc2c(cc1-c1cccc(C(=O)N(C)C)c1)OCO2	2356158313	XXQKKOJSGXAZRG-UHFFFAOYSA-N	299.326	2.793	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)C)c1nc(-c2ccccc2)no1	4998433	QUZIQADZERLKQV-JTQLQIEISA-N	273.336	2.960	0	50	CFAA	
O[C@H]1C[C@@H](c2ccc(F)cc2)N(c2ncc(Cl)cn2)C1	225512425	VELPUGWKIZQOCM-STQMWFEESA-N	293.729	2.581	0	50	CFAA	
O=C(NCC(F)(F)F)c1c[nH]nc1C1CCCCC1	57827392	ATMCLPFQRNXWQY-UHFFFAOYSA-N	275.274	2.750	0	50	CFAA	
Cc1nn(C(C)C)cc1CNc1nncn1-c1ccccc1	281872400	MKKXBEIXEGXZDP-UHFFFAOYSA-N	296.378	2.965	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	100547944	SHKMCSILPLDXRP-DARAHFNDSA-N	281.355	2.951	0	50	CFAA	
COc1ccccc1CC1CCN(CCCC(=O)O)CC1	116390729	CNJJMHCEJAGPBL-UHFFFAOYSA-N	291.391	2.815	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N2CCc3ccccc32)c1	10449426	DIEDLDAUIHLQBM-UHFFFAOYSA-N	287.384	2.888	0	50	CFAA	
CCSCc1cccc(N2C(=O)CN(CC)C2=O)c1	348689652	XCNATQYBRJEHSP-UHFFFAOYSA-N	278.377	2.728	0	50	CFAA	
C/C(=C\c1ccccc1)[C@H]1CC(=O)Nc2n[nH]cc21	65418579	ZQJHLMNUQMBVLD-OFFHKIPUSA-N	253.305	2.939	0	50	CFAA	
CCCCOc1cccc(OCCCN2CCOCC2)c1	20653021	XNAAAEJZYQFTFW-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
C[C@H]1CCNCC[C@H]1CNC(=O)OCc1ccccc1	110916025	NMZLKIGYIWOAFQ-ZFWWWQNUSA-N	276.380	2.549	0	50	CFAA	
CCCc1noc(Cn2ccc(-c3ccccc3)n2)n1	71638815	JUVOTMGQEMPJRA-UHFFFAOYSA-N	268.320	2.934	0	50	CFAA	
CC(C)[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@@H](CO)C1	229815649	NVOGQUNRUWYDCC-ILXRZTDVSA-N	282.428	2.615	0	50	CFAA	
CN(c1cccnn1)C1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1	120338054	IWROZQXQULSDJO-JYJNAYRXSA-N	298.434	2.589	0	50	CFAA	
CCCCOc1ccc(-c2[nH]ncc2C(=O)O)cc1	32919456	RECQBVSLKXJYTE-UHFFFAOYSA-N	260.293	2.954	0	50	CFAA	
CC(C)c1nccn1C[C@H]1CCCN1CCCCC(=O)O	367827975	SATJANGLGJRNBQ-CQSZACIVSA-N	293.411	2.726	0	50	CFAA	
CC(C)c1cc(N(C)Cc2nnc(C(C)(C)C)o2)n[nH]1	123009053	OOIKIALWXWVJSJ-UHFFFAOYSA-N	277.372	2.850	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ccsc1	157319235	SHNPEKKHCYVLGC-ZYHUDNBSSA-N	268.382	2.931	0	50	CFAA	
Cn1ncc2c1CCC[C@@H]2N[C@H]1CCOC2(CCCC2)C1	127046730	POPHLBFVFLXUOG-ZFWWWQNUSA-N	289.423	2.879	0	50	CFAA	
Fc1ccc2nc(CN3CC[C@H](OC(F)F)C3)oc2c1	606443341	LKRNWNQQBAAMNF-VIFPVBQESA-N	286.253	2.780	0	50	CFAA	
O=C(CCOc1ccccc1)N[C@@H]1COC2(CCCC2)C1	219841930	KFIPYZQJEAGEQJ-AWEZNQCLSA-N	289.375	2.673	0	50	CFAA	
CN(C)[C@H](CNC(=O)OC(C)(C)C)c1ccccc1	72989763	GMZQYMGYYBVROS-CYBMUJFWSA-N	264.369	2.814	0	50	CFAA	
Cc1ccc2nc(C[C@H](O)CNC(C)(C)C)ccc2c1	71771761	MLCDDFWWNVOFDQ-HNNXBMFYSA-N	272.392	2.835	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@H](Cc3ccccc3)[C@@H]2C)nn1	334588282	UYEOTULBUZXBNC-GOEBONIOSA-N	295.386	2.878	0	50	CFAA	
O=C(CSCCc1cccnc1)Nc1ccccc1	241588459	PDIZMIMHXOSISG-UHFFFAOYSA-N	272.373	2.996	0	50	CFAA	
CC(C)n1cnnc1CN(C)Cc1cc(C(C)(C)C)n[nH]1	77320859	ASQLIQDBFQZGCS-UHFFFAOYSA-N	290.415	2.512	0	50	CFAA	
Cn1c(CN2CCOC[C@H]2C2CCC2)nc2ccccc21	335446314	HUADQHRLDMOEIS-INIZCTEOSA-N	285.391	2.574	0	50	CFAA	
Cc1c(C(=O)N2CCC(F)(F)[C@H](C)C2)cnn1C(C)C	335766207	AFAQGMDICCEBKD-SNVBAGLBSA-N	285.338	2.890	0	50	CFAA	
O=C(NCCc1ccsc1)N1C[C@@H]2CCC[C@H]2C1	176450317	SHUKUUHXGFGVJJ-STQMWFEESA-N	264.394	2.732	0	50	CFAA	
Cc1cscc1-c1nc(N2CCCCC2)n(C)n1	426489382	PTWMIVBIYBOZHA-UHFFFAOYSA-N	262.382	2.842	0	50	CFAA	
Cc1noc(C)c1CNC(=O)N1CCc2ccccc2C1	148395819	RBRQYRRNVHQROK-UHFFFAOYSA-N	285.347	2.559	0	50	CFAA	
C[C@@H]1CN(Cc2cc3ccccc3n2C)CC[C@]1(C)O	91950634	CVAPIJMAJPZUSZ-DYVFJYSZSA-N	272.392	2.771	0	50	CFAA	
Cc1nnc2ncc(-c3cccc4cccnc34)cn12	426547620	MDFVWLADGXNHDU-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	
CCc1csc(CNc2nnc(C3CCC3)o2)n1	95385529	YURKPHFSMWGBBH-UHFFFAOYSA-N	264.354	2.968	0	50	CFAA	
O=C(CCc1cn2ccccc2n1)NCc1ccc(F)cc1	97713547	LFNNFKHONPRSJF-UHFFFAOYSA-N	297.333	2.722	0	50	CFAA	
CN1CCCC[C@H]1CCC(=O)N1Cc2ccccc2C1	95367461	IZRRRNDFMCXVOT-INIZCTEOSA-N	272.392	2.793	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1	140030740	OXOGBBDZZKVSOW-TXFQPVFDSA-N	291.322	2.820	0	50	CFAA	
C[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@@]1(O)C1CCC1	91289447	DDSDFOJYZLDLLC-KUHUBIRLSA-N	299.414	2.728	0	50	CFAA	
CCCn1cc(C(=O)N2CCC[C@@H]2C(F)(F)F)c(C)n1	91871628	GQDHMSURRXRCHZ-LLVKDONJSA-N	289.301	2.768	0	50	CFAA	
CC(C)O[C@@H](C)C(=O)NCc1cccc(Cl)c1F	97730163	BMQAUZRTRUVOJR-VIFPVBQESA-N	273.735	2.909	0	50	CFAA	
Cc1ccc(Cn2c[n+](Cc3cccc(C)c3)cn2)cc1	252485287	GQEOAQKYCOXCQT-UHFFFAOYSA-N	278.379	2.884	0	50	CFAA	
Cc1cc(=O)cc(C(=O)N[C@@H](CC(C)C)c2cccnc2)[nH]1	534631098	BXGYOYDOBXTSPW-HNNXBMFYSA-N	299.374	2.596	0	50	CFAA	
CCCn1ncc(C(=O)NCC2(COCC)CCC2)c1C	534663445	OVTNUPYEJUGUKF-UHFFFAOYSA-N	293.411	2.538	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(OC(F)F)c(Cl)cc1Cl	263624482	QWXQTKWKHQLKCT-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
Cc1ccc(CN2CCCN(C(=O)c3ccoc3)CC2)o1	371410303	CHUXNRFVJZZFFE-UHFFFAOYSA-N	288.347	2.529	0	50	CFAA	
Cc1nc(CONC(=N)Cc2ccccc2)c(C)o1	585137409	XRTJTMCJCUKQNF-UHFFFAOYSA-N	259.309	2.533	0	50	CFAA	
O=C1CCc2c1cccc2C(=O)NC(C1CC1)C1CC1	584892635	FSJIWBRQVRZWDI-UHFFFAOYSA-N	269.344	2.734	0	50	CFAA	
c1ccc(N2CC[C@@H](NCc3cc(C4CC4)n[nH]3)C2)cc1	584895972	BQTMPDKRISPBIZ-CQSZACIVSA-N	282.391	2.656	0	50	CFAA	
FC1(F)CCN(CCCSc2ncco2)CC1	952992606	PXNABAOPTPNAOU-UHFFFAOYSA-N	262.325	2.888	0	50	CFAA	
CSC[C@H](C)NCCCCN1CCCCCC1	952868541	BWJFMCYCQIJUCN-AWEZNQCLSA-N	258.475	2.984	0	50	CFAA	
COc1ccccc1OCC(=O)N1CC2(CCCCC2)C1	272733812	KKJPTASYZBLKJQ-UHFFFAOYSA-N	289.375	2.867	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)C1(c2ccccc2)CCCC1	1074548624	MAQPECIIUWTWLK-ARFHVFGLSA-N	285.387	2.792	0	50	CFAA	
CC(C)c1nnc(NCc2cn3ccsc3n2)s1	278939389	FYGNCRPQWJPQRH-UHFFFAOYSA-N	279.394	2.983	0	50	CFAA	
C[C@H]1CCCCN1C(=O)NCCSC(F)(F)F	170646679	QYLPJWUWDZCSAF-QMMMGPOBSA-N	270.320	2.823	0	50	CFAA	
Cc1cc[nH]c1C(=O)NC[C@H]1CCC2(CCCCC2)O1	281024645	MPPGVFOKJSXBHH-CYBMUJFWSA-N	276.380	2.935	0	50	CFAA	
CN(C)CCc1cn(CC[C@H]2CCc3ccccc32)nn1	641174574	PRKJYRDYSGDAIG-OAHLLOKOSA-N	284.407	2.502	0	50	CFAA	
Cc1c([C@@H]2CCCN2Cc2ccc(O)cc2)cnn1C	195575893	KFPXNXWUZDLOGE-INIZCTEOSA-N	271.364	2.771	0	50	CFAA	
O=C(N[C@@H]1CC=CCC1)[C@H]1CCCCN1Cc1cccnc1	195530529	YYZYOMGPPKSSSN-IAGOWNOFSA-N	299.418	2.661	0	50	CFAA	
CCCc1cnc(N(C)CC[C@H]2CCCCO2)nc1	1529180128	BSSPLWIBYPZPTN-CQSZACIVSA-N	263.385	2.825	0	50	CFAA	
S=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1	609077	JBOFMTMJSSRGJR-UHFFFAOYSA-N	288.163	2.525	0	50	CFAA	
O=C(O)c1c(F)c(F)c(Br)c(F)c1F	1678653	MTZLICDXLGQWJV-UHFFFAOYSA-N	272.979	2.704	0	50	CFAA	in-vitro
Fc1cc(Br)nc(Br)c1	238576544	VMKXRAUUPMNAOQ-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	in-vitro
CCc1cc(O)ccc1-c1nc2ccccc2n1CCO	1800408103	AXMQBKYEUHPCIW-UHFFFAOYSA-N	282.343	2.964	0	50	CFAA	
CCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1	450438	PTXXTCBYBVMQDE-UHFFFAOYSA-N	275.333	2.744	0	50	CFAA	
CNc1cncc(-c2cc(OC(F)(F)F)ccc2O)n1	1772819170	GKFCJLCWXVXYAN-UHFFFAOYSA-N	285.225	2.790	0	50	CFAA	
COc1cc(CCC(=O)N2CC=C[C@H]2C(C)C)ccc1O	1772705615	YXDFKMSVEFXHKR-AWEZNQCLSA-N	289.375	2.756	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)Nc1ccc3c(c1)OCO3)C2	1775984341	PLICWPGGNLDLJR-ZUZCIYMTSA-N	274.320	2.679	0	50	CFAA	
O=C(O)c1cnc2cc(Br)ccc2c1	16123626	SNZFKPMLLXPGME-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)Nc1ccon1	16604430	PJIPJEZRFQABGH-UHFFFAOYSA-N	266.684	2.654	0	50	CFAA	
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	19144216	YECBIJXISLIIDS-UHFFFAOYSA-N	285.391	2.658	0	50	CFAA	fda
O=C(Cc1ccccc1)N1CCN(C[C@H]2CC=CCC2)CC1	19790058	ZONZVGRQOSCENA-SFHVURJKSA-N	298.430	2.730	0	50	CFAA	
CCCC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1	1295070	YIIDENGHWSHTGI-UHFFFAOYSA-N	291.376	2.876	0	50	CFAA	
Nc1nc(-c2ccc(-c3ccccc3)cc2)cn1N	500515	IQTLDZWTHBSIKG-UHFFFAOYSA-N	250.305	2.513	0	50	CFAA	
CCc1nnc(C)cc1C(=O)N[C@@H]1C[C@@H](C)C[C@@H](C)C1	408217779	ZSHFEEWSOFPHOC-PJXYFTJBSA-N	275.396	2.902	0	50	CFAA	
O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)C1CC=CC1	262365162	DXAUDBNUUZFUAC-UHFFFAOYSA-N	293.750	2.719	0	50	CFAA	
C[C@](O)(c1ccccn1)c1ccc2ccccc2n1	1514592	IDLFMRHGQOPLNN-INIZCTEOSA-N	250.301	2.886	0	50	CFAA	
COc1cccc(C2CC(NCC(C)(C)CCO)C2)c1	227908822	UYASMATWORHIOL-UHFFFAOYSA-N	277.408	2.939	0	50	CFAA	
Cc1ccc(OC[C@H](O)CNC2CCSCC2)c(C)c1	32541276	UAOOHDRDWBCARQ-OAHLLOKOSA-N	295.448	2.528	0	50	CFAA	
O=c1c2ccccc2nc(S)n1CCC[C@H]1CCOC1	401261159	XLJQHGRYWOUTEM-NSHDSACASA-N	290.388	2.502	0	50	CFAA	
CC(C)[C@@H]1Cc2c(I)ccnc2N1	1775955924	XBPOEVXPAJJNMT-VIFPVBQESA-N	288.132	2.679	0	50	CFAA	
CNc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1	2325790521	RSIPDWWWMCNMSA-UHFFFAOYSA-N	290.313	2.865	0	50	CFAA	
O=C(C[C@H]1CCCC(F)(F)C1)Nc1cnn2cccnc12	2325810678	XESBTBQYQYHCGX-SNVBAGLBSA-N	294.305	2.883	0	50	CFAA	
COc1ccc(-n2c(C)nc3ccccc3c2=O)cc1	50913	HYFHLYFDILRUDK-UHFFFAOYSA-N	266.300	2.703	0	50	CFAA	
Cc1ccnc(NC(=O)CSc2nc(C)cc(C)n2)c1	51509	KTGFUVREEVMQDU-UHFFFAOYSA-N	288.376	2.528	0	50	CFAA	
COc1cccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)c1	79486	GKYXIPJQRXDVDL-GHMZBOCLSA-N	280.393	2.501	0	50	CFAA	
O=C(Nc1nnc([C@H]2CCCO2)s1)c1ccccc1	150333	POHLAMWCNWSLJD-SNVBAGLBSA-N	275.333	2.642	0	50	CFAA	
COc1ccc(-n2ccn(-c3ccccc3)c2=O)cc1	402603	UJSNDJVCWJMJBT-UHFFFAOYSA-N	266.300	2.637	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cccc(F)c1	2385804	ZKVPDNJRPDEQCZ-GFCCVEGCSA-N	297.326	2.736	0	50	CFAA	
Cc1cc(C)n([C@@H](C)CNC(=O)c2cccs2)n1	4511348	JKOGDQGBZBQSGW-NSHDSACASA-N	263.366	2.552	0	50	CFAA	
CCOC(=O)CN(C(=O)CC)c1cccc(C)c1C	4542327	ADVHLBLVNCYUTB-UHFFFAOYSA-N	263.337	2.610	0	50	CFAA	
O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCCC1	4727352	XKISPQRLNRNXTA-UHFFFAOYSA-N	272.348	2.942	0	50	CFAA	
O=C(Nc1ccc(O)c(C(=O)O)c1)OCc1ccccc1	6664964	ITHSCRLNNPCYBU-UHFFFAOYSA-N	287.271	2.839	0	50	CFAA	
C[C@@H](O)C[C@@H]1CCCCN1C(=O)c1cccnc1Cl	225746141	XSQWQYPHASUHGJ-MNOVXSKESA-N	282.771	2.501	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@@H](N)C1	417116855	RNDQAYHRFNLDBX-SYQHCUMBSA-N	267.417	2.524	0	50	CFAA	
Cc1ccc(CCN2CC[C@H]3[C@H](CCCN3C)C2)cc1	139937959	MNXHPPBVTNHAAY-MSOLQXFVSA-N	272.436	2.954	0	50	CFAA	
CCCc1cc(C(=O)Nc2cnc3n2CCCC3)ccn1	67878045	OPGIAUPXWONWGP-UHFFFAOYSA-N	284.363	2.819	0	50	CFAA	
C=CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)C1	309905244	JVMOSMDERQMHHA-UHFFFAOYSA-N	284.403	2.687	0	50	CFAA	
CC[C@@H](N[C@H](C)c1cccc(O)c1)c1noc(C)n1	252498182	QWGXUIBOQUJAEM-NOZJJQNGSA-N	261.325	2.886	0	50	CFAA	
CCN1C[C@@H](C)N(C(=O)Nc2ccc(Cl)nc2)C[C@H]1C	252512892	WNYJQJFTZIMPJP-GHMZBOCLSA-N	296.802	2.681	0	50	CFAA	
CC(C)c1noc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)n1	230100651	KSZVIDORIZBZPJ-AXFHLTTASA-N	251.330	2.563	0	50	CFAA	
COCCc1noc(-c2ccc(-n3nc(C)cc3C)cc2)n1	69703419	CJACGPLVPDUMJN-UHFFFAOYSA-N	298.346	2.728	0	50	CFAA	
COc1ccc(F)c(CN(C)Cc2ncc[nH]2)c1Cl	65404494	XNLMWMHZOTTZIO-UHFFFAOYSA-N	283.734	2.843	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3CO[C@@H]21	213952	OFZDHHLXGXBNAA-KRWDZBQOSA-N	297.310	2.893	0	50	CFAA	
O=C(Cc1ccccc1)N1C(=O)OC[C@H]1Cc1ccccc1	34601608	AQFHLFHMTNGCPQ-MRXNPFEDSA-N	295.338	2.819	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)NC(C)C	2782111	BBQMYISMCDKLQR-SSDOTTSWSA-N	297.708	2.949	0	50	CFAA	
CC(=O)c1ccc(NC(=O)N(C)[C@@H](CO)C(C)(C)C)cc1	153113215	RKIDWBSAKBRNHE-AWEZNQCLSA-N	292.379	2.760	0	50	CFAA	
CN1CCC(C2CCN(c3ccncc3)CC2)CC1	77538792	DBTOXEWQCUAIJN-UHFFFAOYSA-N	259.397	2.640	0	50	CFAA	
COCC1(c2noc([C@@H]3CCCO3)n2)CCCCC1	329514101	LUFJVDLYKFQZQE-NSHDSACASA-N	266.341	2.769	0	50	CFAA	
O=C(c1ccc2c(c1)CCC2)N1CCC[C@@H](c2ncc[nH]2)C1	77487956	YPFDKRDULFOQBT-MRXNPFEDSA-N	295.386	2.918	0	50	CFAA	
CC[C@H](NCCC[S@@](C)=O)c1ccc(F)cc1F	126917814	WXCASSWTYLAFBF-UGSOOPFHSA-N	275.364	2.774	0	50	CFAA	
CC[C@H](C)N(C(=O)[C@H](C)OC[C@H]1CCCO1)[C@H](C)CC	241719951	QRANNFHPNJLXAY-LJISPDSOSA-N	285.428	2.996	0	50	CFAA	
c1cnc2c(c1)CC[C@@H](NCc1noc3c1CCCC3)CC2	606445953	XORNOKUXDCYJEB-CQSZACIVSA-N	297.402	2.986	0	50	CFAA	
C[C@@H](CC(=O)N1CC[C@@](C)(C(=O)O)C1)c1ccccc1F	237338974	WEHFTZLGSLENFM-MEDUHNTESA-N	293.338	2.643	0	50	CFAA	
CC[C@H]1COCCN1CCCC(=O)c1ccccc1	37329018	DYXKGBWCOWQNNV-HNNXBMFYSA-N	261.365	2.760	0	50	CFAA	
Clc1cnccc1CN1CCO[C@H](c2cccnc2)C1	215602653	ONCNVHKMQIKNLU-HNNXBMFYSA-N	289.766	2.704	0	50	CFAA	
C[C@H](C(=O)N[C@@H]1CCCOc2ccccc21)c1ccnn1C	335495216	NJJOEAHRXUGYQQ-GXTWGEPZSA-N	299.374	2.554	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CNCCc1ccccc1	239415229	UALCJLFEJBRVTK-HLLBOEOZSA-N	288.435	2.760	0	50	CFAA	
Cn1[nH]c(=NC(=O)[C@@H]2CCc3cc(F)ccc32)cc1C1CC1	614985921	ZKQSBYBBYJYMFD-CQSZACIVSA-N	299.349	2.527	0	50	CFAA	
Cc1n[nH]cc1CN(C)Cc1cccc2[nH]ccc12	426407196	YGLUQWJNWNKUMH-UHFFFAOYSA-N	254.337	2.831	0	50	CFAA	
CSc1ccc(C(=O)N[C@@H](CC(=O)O)C(C)C)cc1	136202247	VSICGGVQHGLHRR-LBPRGKRZSA-N	281.377	2.638	0	50	CFAA	
COC[C@H]1CCN(C(=O)CSc2ccc(Cl)cc2)C1	220550932	FVRZCOFCXZUSHE-NSHDSACASA-N	299.823	2.927	0	50	CFAA	
O=C(NCc1ccc(Cl)s1)[C@H](O)c1ccccc1	179697004	XQMPGMUAGKJOBL-GFCCVEGCSA-N	281.764	2.751	0	50	CFAA	
C[C@@H](CN1CCC(c2nc[nH]n2)CC1)c1ccccc1	97307399	DBDNLRXQZHIZNG-ZDUSSCGKSA-N	270.380	2.788	0	50	CFAA	
CNc1cc(C)nc(C[C@H]2COc3ccccc3C2)n1	91563339	FZOVBIXKAPPATN-LBPRGKRZSA-N	269.348	2.621	0	50	CFAA	
CN1C[C@H](C2CC2)[C@@H](NC(=O)c2ccc(F)cc2Cl)C1	91526133	HANWEQFXFGABJS-OCCSQVGLSA-N	296.773	2.549	0	50	CFAA	
Cc1nc(N)cc(N(C)Cc2cnc3ccccc3c2)n1	91459879	KWDOAKLSFOBDRO-UHFFFAOYSA-N	279.347	2.552	0	50	CFAA	
Cc1cccnc1[C@@H](NC(=O)CCCn1cccn1)C1CC1	299765478	HIEGVFSFTNMGTQ-KRWDZBQOSA-N	298.390	2.634	0	50	CFAA	
CN(CCc1nc2ccc(F)cc2[nH]1)Cc1cncs1	670458655	NTVKDSUXFVCDIV-UHFFFAOYSA-N	290.367	2.833	0	50	CFAA	
C[C@@H]1CN=C(NC(=O)[C@@H]2Cc3ccc(Cl)cc32)S1	868968582	CDTHKDGAUBKWFK-RDDDGLTNSA-N	280.780	2.587	0	50	CFAA	
Cc1cc(NC(=O)c2ccccc2)cc(-c2nc(=O)o[nH]2)c1	1875347472	VKXIDOFPYPXIJH-UHFFFAOYSA-N	295.298	2.591	0	50	CFAA	
CC(C)c1ccccc1CNC(=O)[C@]1(O)C[C@H]2CC[C@H]1C2	1875353679	BWMSBQUBFDLMKK-YEWWUXTCSA-N	287.403	2.977	0	50	CFAA	
O=C(Nc1ncc(Oc2ccccc2)cn1)[C@@H]1CCCCO1	1775993022	YNHKPYFJMYMAMW-AWEZNQCLSA-N	299.330	2.777	0	50	CFAA	
Oc1ncc(CN2CCC(C3(O)CC3)CC2)c2ccccc12	1422009652	HFRAPLKSMXKDQS-UHFFFAOYSA-N	298.386	2.677	0	50	CFAA	
C=CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)CC(C)(C)C1	1353216059	RBQZOQHTUMPWLZ-GFCCVEGCSA-N	296.411	2.714	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCOC(C)(C)C2)CC1	171020494	AZFNZRPTMRMWNZ-UHFFFAOYSA-N	273.376	2.664	0	50	CFAA	
CC1(C)CCCN1C(=O)NCc1ccc(-n2cccn2)cc1	171101178	VTTQALICSIYLHQ-UHFFFAOYSA-N	298.390	2.956	0	50	CFAA	
Cc1cccc2c1CCN(C(=O)CC1CCN(C)CC1)C2	585085511	TVHWIMAWFPSMFA-UHFFFAOYSA-N	286.419	2.612	0	50	CFAA	
C/C(=C\C1CCC(C)CC1)C(=O)NCCc1ccn(C)n1	585089389	JESMIJVITRGYKN-WYMLVPIESA-N	289.423	2.851	0	50	CFAA	
c1csc(CCN[C@@H]2CCOC3(CCOCC3)C2)c1	77356030	BHCUVBBKIVLEPN-CYBMUJFWSA-N	281.421	2.608	0	50	CFAA	
Cc1ncc(-c2ccc(NC(=O)C[C@@H]3CCNC3)cc2)o1	189929346	DOEMTAWXBYOHJJ-LBPRGKRZSA-N	285.347	2.588	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1N[C@@H](C)C(=O)Nc1cccc(F)c1	221907252	REXJQLRIFMVZCE-TUKIKUTGSA-N	294.370	2.700	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(Cc2ccc(OC)cc2)CC1	191415143	GRJPFAMCSQTONU-INIZCTEOSA-N	291.391	2.813	0	50	CFAA	
O=Cc1c(O)cc(Br)cc1C(F)(F)F	575689869	JLQSFHMZZDZTEA-UHFFFAOYSA-N	269.016	2.986	0	50	CFAA	
CCn1ccnc1SCC(=O)c1c[nH]c2ncccc12	776721328	GBVYYDZHGLESOE-UHFFFAOYSA-N	286.360	2.754	0	50	CFAA	
Cc1cc(C(F)(F)F)n(C[C@H](C)CNc2cnccn2)n1	1506431588	QHKUQZGQYLAFEK-SECBINFHSA-N	299.300	2.749	0	50	CFAA	
NC(=O)N1CCC(c2ccccc2Br)CC1	252510691	ZOGHPKUAXLKULN-UHFFFAOYSA-N	283.169	2.707	0	50	CFAA	
O=C(NC[C@H](CO)C1CC1)c1oc2ccccc2c1Cl	1615046863	HVXXSQAIRXUOLX-SNVBAGLBSA-N	293.750	2.835	0	50	CFAA	
CCc1cc(O)ccc1-c1cc(N)nc(N(CC)CC)n1	1772709138	NFBUIDCYNZBAOS-UHFFFAOYSA-N	286.379	2.840	0	50	CFAA	
CCn1cc(-c2nnc3n2-c2ccccc2SC3)cn1	1772812636	NCIGYSIYAOKMSS-UHFFFAOYSA-N	283.360	2.756	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)c2ccc3c(c2)OCO3)C1	12417508	BKDDHYPPDCMCCD-PHIMTYICSA-N	261.321	2.533	0	50	CFAA	
CCOc1ccc(NC(=O)NCCc2ccncc2)cc1	16578856	HDZFWCHTDAUJLF-UHFFFAOYSA-N	285.347	2.845	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1	17986673	FRLGWGSXOODHAI-VCTAVGKDSA-N	285.343	2.815	0	50	CFAA	
CC(C)(C)OC(=O)Nc1c(C(=O)O)ccnc1Cl	141664318	JEOJQNRYMXSQTM-UHFFFAOYSA-N	272.688	2.780	0	50	CFAA	
Oc1ccc(-c2nccn2Cc2ccc3c(c2)CCO3)cn1	1875246886	DWGSDNPRMDYCDT-UHFFFAOYSA-N	293.326	2.634	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)cn1	626203492	JOTUBGUXWXOADY-HRCADAONSA-N	264.328	2.914	0	50	CFAA	
C[C@H](CN1CCCCC1)C(=O)c1ccc(C=O)cc1	1857786964	RYDADIXRQHJDTR-CYBMUJFWSA-N	259.349	2.804	0	50	CFAA	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCSCC2)c1C	6697114	YUKBHOPCTAYPLA-UHFFFAOYSA-N	299.461	2.658	0	50	CFAA	
O=C(O)C[C@@H]1CCCN(Cc2ccccc2F)CC1	257665379	KFXWYMHLDOCYHN-GFCCVEGCSA-N	265.328	2.903	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)[C@H]1C[C@@H]1C1CCCCC1	952875966	WLDMVGAQFBUFSC-KGLIPLIRSA-N	275.396	2.859	0	50	CFAA	
COc1cccc(CC(=O)N2CCc3ccccc3CC2)c1	116069427	MSAAYDHWEFRBII-UHFFFAOYSA-N	295.382	2.865	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@@H](C(=O)O)C2	575440818	ITNSBJMWGALKFI-RTCCRHLQSA-N	269.341	2.639	0	50	CFAA	
CN(C(=O)c1cc2sc(Cl)cc2[nH]1)c1cn[nH]c1	2325840879	VOLJAFLNSYALSK-UHFFFAOYSA-N	280.740	2.883	0	50	CFAA	
O=C(CC[C@H]1CCCO1)Nc1n[nH]cc1-c1ccccc1	889870960	NDBPYSFUIKUQKZ-CYBMUJFWSA-N	285.347	2.974	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2ccc(C)cn2)cc1	30286	XXSTZMSNDNAMQW-UHFFFAOYSA-N	269.304	2.601	0	50	CFAA	
Brc1ccc2nc3c(n2c1)CCCC3	115904	XLNQAGVAQAWLHM-UHFFFAOYSA-N	251.127	2.976	0	50	CFAA	
CCOC(=O)c1cnn(-c2ccc(F)cc2F)c1C	131871	WVZDFYXWWMSKSH-UHFFFAOYSA-N	266.247	2.636	0	50	CFAA	
Cc1cc(C(=O)NCc2ccccn2)c2ccccc2n1	217243	PPMSNLMDJPMLFG-UHFFFAOYSA-N	277.327	2.868	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1	270412	HMSRCCBQYCAOPA-OAHLLOKOSA-N	265.312	2.843	0	50	CFAA	
CC(C)(C)NC(=O)CSc1nnc(-c2ccccc2)o1	311339	YDRGQHRXGOQDAG-UHFFFAOYSA-N	291.376	2.743	0	50	CFAA	
COc1cccc(C(=O)Oc2ccc(C=O)cc2)c1	615696	UCFXPVMPYPUMOR-UHFFFAOYSA-N	256.257	2.727	0	50	CFAA	
CC(C)c1cc(C(N)=O)c(NC(=O)C2CCC2)s1	1053411	GRUOPFSBBIKLCR-UHFFFAOYSA-N	266.366	2.709	0	50	CFAA	
O[C@H](Cc1cnccn1)c1ccc(C(F)(F)F)cc1	1494975	WFHVBNWEFACURM-GFCCVEGCSA-N	268.238	2.772	0	50	CFAA	
CN(C(=O)c1ccccc1)[C@@H](C(=O)O)c1ccccc1	2390748	MMGMEKGNIMSRIB-CQSZACIVSA-N	269.300	2.585	0	50	CFAA	
c1ccc2c(c1)CC(CCNc1ncnc3oncc13)C2	225510742	IFYLAMLFNBCDSI-UHFFFAOYSA-N	280.331	2.835	0	50	CFAA	
Cc1ccc(NC(=O)NCCCOC(C)C)cc1	9481832	HYEGDKWNYNZKBN-UHFFFAOYSA-N	250.342	2.932	0	50	CFAA	
C[C@H]1[C@@H]2CCCN2CCN1Cc1c(F)cccc1F	22078393	UNZAXWODHKWUBV-NHYWBVRUSA-N	266.335	2.633	0	50	CFAA	
COc1cccc(-n2cnnc2CCc2ccccc2O)c1	67741569	VXXUMDANAYPGPJ-UHFFFAOYSA-N	295.342	2.767	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)c(=O)[nH]1	230176935	NKMRZJKYWZUZCB-CORIIIEPSA-N	288.391	2.724	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CCSCC3)n[nH]2)s1	61960366	QTRHISIWSZKZOU-UHFFFAOYSA-N	293.417	2.636	0	50	CFAA	
CCc1nnc(CNC(=O)[C@H](C)c2ccccc2F)s1	355676631	UUDFFGBUHNJALB-SECBINFHSA-N	293.367	2.660	0	50	CFAA	
Cc1ccc(CN(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1	5541072	NQFXAMHXPDNTCJ-UHFFFAOYSA-N	299.392	2.692	0	50	CFAA	
C[C@@H](CNS(C)(=O)=O)Cc1cccc2ccccc12	71376164	AIAJSNMZJNDSQE-GFCCVEGCSA-N	277.389	2.568	0	50	CFAA	
Cc1noc2ncnc(N3CC[C@@H](C)C4(CCC4)C3)c12	367146183	PHRLTQOBDDAUNU-SNVBAGLBSA-N	272.352	2.943	0	50	CFAA	
COc1ccc(C(=O)O)cc1-c1ccnc2[nH]ccc12	72143313	AEANSUQZBLIEQR-UHFFFAOYSA-N	268.272	2.937	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC=C(c2ccccn2)C1	334672458	ZXLBPIUFDUYLMO-UHFFFAOYSA-N	267.332	2.648	0	50	CFAA	
Cc1cc(N(C)Cc2cccc(O)c2)n2nc(C)cc2n1	72410083	TUUURINCBIQVJF-UHFFFAOYSA-N	282.347	2.688	0	50	CFAA	
CCN(CC)CCNc1cncc(Br)c1	158535361	SIXRFRVHLXVNEA-UHFFFAOYSA-N	272.190	2.598	0	50	CFAA	
C[C@H](c1ccon1)N(C)C(=O)c1cc(Cl)ccc1O	217889280	NHQYNHSYLFWBAX-MRVPVSSYSA-N	280.711	2.867	0	50	CFAA	
C[C@@H](Cn1ncc2ccccc2c1=O)NC[C@@H]1CC=CCC1	131555681	IWIMMZSXJRFGDQ-LSDHHAIUSA-N	297.402	2.731	0	50	CFAA	
COCCc1nc(CN[C@@H](C)c2cc(C)cc(C)c2)no1	289360448	MVXJPRHTPQSPMQ-ZDUSSCGKSA-N	289.379	2.726	0	50	CFAA	
Cn1nccc1[C@H]1CCCCN1Cc1ccc(C(=O)O)cc1	263578398	SPWVEVFOSRHZHG-MRXNPFEDSA-N	299.374	2.846	0	50	CFAA	
Cc1ccccc1CC(=O)N(C)CCC1(O)CCCC1	222813754	JOFAKHUQKPFRGF-UHFFFAOYSA-N	275.392	2.691	0	50	CFAA	
CO[C@H](C)c1cccc(-c2nc(N(C)C)ns2)c1	426582864	RGPKTKPJPZKQJQ-SECBINFHSA-N	263.366	2.979	0	50	CFAA	
OCCNCc1ccc(C[C@H]2COc3ccccc3C2)cc1	91434423	XIQUHIUYUOWXOW-QGZVFWFLSA-N	297.398	2.562	0	50	CFAA	
COc1nc2ccccc2cc1-c1ccncc1N	96150323	ZVTIQAHCCHWBCA-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
NC1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1	237868137	DOPZWCZIURRHIX-DAFODLJHSA-N	299.201	2.956	0	50	CFAA	
COCc1cc(-c2cccc(-c3ccn[nH]3)c2)ncn1	97742805	ZYLVHNVGJNEFND-UHFFFAOYSA-N	266.304	2.680	0	50	CFAA	
C[C@@H]1CC[C@H]2[C@@H](CCCN2C(=O)c2cnns2)C1	248330319	FMDYOYGCLKVZHJ-VWYCJHECSA-N	265.382	2.579	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccccc1	253369615	FPWLRXSTNSAXQT-QCWRDMELSA-N	299.370	2.944	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CCCO[C@H]2CC(C)C)o1	184771861	NFOZTYOROGVXQR-OCCSQVGLSA-N	265.353	2.912	0	50	CFAA	
COc1ccc(F)cc1-c1c(C(=O)O)nc2ccccn12	534635512	SGPCIPPIKIFAGN-UHFFFAOYSA-N	286.262	2.847	0	50	CFAA	
COCC1(CNC(=O)NCc2ccc(C)cc2)CCC1	282368015	BAWSTIFQRGJBLE-UHFFFAOYSA-N	276.380	2.611	0	50	CFAA	
Cc1cc(CC(=O)NCc2sc(C(C)C)nc2C)on1	299777785	LQZUPPBDLANDOL-UHFFFAOYSA-N	293.392	2.730	0	50	CFAA	
Cn1nc(Br)cc1-c1noc(C2CCC2)n1	725273708	WPXMQHPICWUCRK-UHFFFAOYSA-N	283.129	2.500	0	50	CFAA	
CCc1csc(CNC(=O)c2cccc(OC)c2F)n1	670469999	MVHAOIBMCUZDHV-UHFFFAOYSA-N	294.351	2.783	0	50	CFAA	
O=C1CCCN1CCN[C@H]1CCCCc2ccccc2C1	872083699	NROSOQDOBCIIJN-KRWDZBQOSA-N	286.419	2.536	0	50	CFAA	
CCNC(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1	271230378	UAWZDWINCAKANE-UHFFFAOYSA-N	256.227	2.936	0	50	CFAA	
C[C@H](NC(=O)N1C[C@H]2C[C@@H]2C1)c1cccc2cccnc12	1875278163	FQIZKPKYGQNBRB-IACUBPJLSA-N	281.359	2.957	0	50	CFAA	
C[C@@H]1CNCC[C@H]1CNC(=O)NC1CCCCCCC1	1875274232	WVGNAOIDSYYHDD-KGLIPLIRSA-N	281.444	2.644	0	50	CFAA	
COC(=O)[C@@H]1CC=CC[C@@H]1NCc1ccc(Cl)cc1	1875292404	HIBOEDWYRGYOCQ-KGLIPLIRSA-N	279.767	2.937	0	50	CFAA	
O=C(N[C@@H]1CCC[C@]12CCCO2)c1ccc(F)c(O)c1F	1875295709	ONVOKNLEHGGDKG-ABAIWWIYSA-N	297.301	2.502	0	50	CFAA	
C[C@H]1CCCCN1c1cc(C(=O)N(C)CC2CC2)ccn1	1875255068	IJLQWWGUVIWIKN-ZDUSSCGKSA-N	287.407	2.942	0	50	CFAA	
COc1ncccc1NC(=O)[C@@H](F)[C@H](C)C(F)(F)F	1775999902	XSGGVHDNFXQJRJ-XPUUQOCRSA-N	280.221	2.565	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C(=O)O)CCC(C(F)F)CC1	1535054652	OQCVZDFTQJYTMY-UHFFFAOYSA-N	293.310	2.790	0	50	CFAA	
O=C(Nc1ccccn1)N1CC[C@]2(C1)OCc1ccccc12	185927624	VFIXFZISBQKDES-QGZVFWFLSA-N	295.342	2.745	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2N(C)CC(OC)OC	408514284	NGYFKQPGERPGNO-HNNXBMFYSA-N	279.380	2.623	0	50	CFAA	
CO[C@H]1CCN(Cc2ccc(F)cc2C(=O)O)CC1(C)C	584731066	GOXLFIFZUMXFHE-AWEZNQCLSA-N	295.354	2.771	0	50	CFAA	
c1ccc(-n2cnnc2CN[C@H]2CCCSCC2)cc1	585093615	NNSKYMOEIGOULC-ZDUSSCGKSA-N	288.420	2.643	0	50	CFAA	
Cc1cnn([C@@H]2CCN(CC3Cc4ccccc4C3)C2)c1	685852459	YLMBYAIQVYWANC-GOSISDBHSA-N	281.403	2.853	0	50	CFAA	
CC(C)N(CCC(=O)O)C(=O)c1ccc(Cl)c(F)c1	232631246	JFPKQHNAAJJZKF-UHFFFAOYSA-N	287.718	2.804	0	50	CFAA	
CC(C)N1C[C@H](CN(C)Cc2ccccc2F)CCC1=O	1775983570	ZUBUGGXIFPLSPC-AWEZNQCLSA-N	292.398	2.905	0	50	CFAA	
Cc1cc(-c2nnc3n2C[C@@H](c2ccccc2)C3)on1	1775977082	FXFMBNQJOHNVTC-LBPRGKRZSA-N	266.304	2.581	0	50	CFAA	
CCOc1c(CNCc2ccco2)cccc1OC	5019470	BFJMTBZBVWHFKE-UHFFFAOYSA-N	261.321	2.977	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)Cn2cnc3ccccc32)C1	14737546	YRBLNJBLUPHRJH-BETUJISGSA-N	271.364	2.541	0	50	CFAA	
C[C@@H]1CCc2c(C(=O)NC3CCN(C)CC3)csc2C1	16580617	QXZIVDGEKNYXCI-LLVKDONJSA-N	292.448	2.697	0	50	CFAA	
O=c1[nH]c(/C=C/c2ccc(O)cc2)nc2ccccc12	17056571	NHQMSOAXRVDCCQ-JXMROGBWSA-N	264.284	2.799	0	50	CFAA	
COC(=O)c1ccc(CN2CCC[C@H](c3ccn[nH]3)C2)cc1	19733186	ADHUQDYAHQDLPE-HNNXBMFYSA-N	299.374	2.576	0	50	CFAA	
CCc1c(C(=O)NCCc2cccnc2)csc1C	19812293	WUYBCNWBUXVEAA-UHFFFAOYSA-N	274.389	2.986	0	50	CFAA	
Cc1cccc(OCCn2c(=N)n(C)c3ccccc32)c1	19907406	INLCMBVQLFJJBO-UHFFFAOYSA-N	281.359	2.847	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)o1	6730019	FJNWBQJWVULFIS-UHFFFAOYSA-N	277.349	2.726	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)cs1	6731511	ZUXJPKWHCBBVGZ-GXFFZTMASA-N	267.394	2.998	0	50	CFAA	
CC(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1	3602695	JXUDZCJTCKCTQK-SNVBAGLBSA-N	263.168	2.607	0	50	CFAA	in-vitro
CO[C@H]1CN(C)C[C@@H]1n1ccnc1-c1ccc2[nH]ccc2c1	1875244302	QKMKVZIHINQUII-HOTGVXAUSA-N	296.374	2.533	0	50	CFAA	
CCCC[C@@H]1CN(CCCn2ccnc2)C[C@H](C2CC2)O1	1875250139	AWCVWKFAHLNIQJ-IAGOWNOFSA-N	291.439	2.943	0	50	CFAA	
Cc1cc(C(=O)NC[C@@H]2CCC[C@H]2O)c2nccc(C)c2c1	241774081	RMYABBAABUSDLG-XJKSGUPXSA-N	298.386	2.742	0	50	CFAA	
CC(C)[C@@]1(O)CN(C(=O)CCCc2cccs2)C[C@@H]1C	253609088	IAMFHSDPBUYWQM-BBRMVZONSA-N	295.448	2.936	0	50	CFAA	
CC(C)(C)OC(=O)c1ccc(-c2nccnc2N)cc1F	261508617	VIJNVDSEICIJFN-UHFFFAOYSA-N	289.310	2.820	0	50	CFAA	
CC(C)c1ccccc1COC(=O)[C@@H]1CCCC(=O)N1C	909499081	URVQYAJCISSOMM-HNNXBMFYSA-N	289.375	2.864	0	50	CFAA	
O=c1c2ccccc2[nH]c(=S)n1CCCN1CCCC1	314419	FTMZZAPUNMEDAB-UHFFFAOYSA-N	289.404	2.545	0	50	CFAA	
O=C(NC[C@H]1CCCO1)Nc1ccccc1Cl	4857248	RXRSVTNJCQSOJK-SECBINFHSA-N	254.717	2.641	0	50	CFAA	
COC[C@@H]1CCCN(Cc2nc(C3CCCC3)no2)C1	153618857	QHUUURZGOLIYTC-GFCCVEGCSA-N	279.384	2.586	0	50	CFAA	
CCn1cc(S(=O)(=O)Nc2cc(Cl)ccc2C)cn1	1430383	DMMNPUKDIIJADI-UHFFFAOYSA-N	299.783	2.666	0	50	CFAA	
C[C@H](NC(=O)C1CC2(CCOCC2)C1)c1cscn1	2325757803	OQFXXGPNHLHEMM-JTQLQIEISA-N	280.393	2.527	0	50	CFAA	
O=C(O)c1ccccc1Nc1ccccc1C(=O)O	154566	ZFRNOTZQUGWMQN-UHFFFAOYSA-N	257.245	2.827	0	50	CFAA	in-vitro
C[C@H]1CCCCN1C(=O)COc1ccccc1F	250055	XJVYVOUUCUXXQG-NSHDSACASA-N	251.301	2.606	0	50	CFAA	
CO[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl	374304	GKWKYEFHXFIYFF-SECBINFHSA-N	282.554	2.759	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C(=O)O)CCCCCC1	1433076	JCLYWYJWZJDMKY-UHFFFAOYSA-N	257.330	2.689	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c1	101054992	HQFQBZPCZUXJHZ-NOSGZIGASA-N	267.328	2.697	0	50	CFAA	
C[Si](C)(C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1	170164867	YABFPHSQTSFWQB-CQSZACIVSA-N	293.418	2.643	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)[C@H](C)NC(=O)c2cccs2)cc1	20400045	JCKLMRBKFYCCRP-NSHDSACASA-N	288.372	2.814	0	50	CFAA	
Oc1cccc2ccc(CN3CCC4(CCNCC4)C3)nc12	67650430	LFTQQEYHHOJYEW-UHFFFAOYSA-N	297.402	2.516	0	50	CFAA	
COc1ccc([C@@H]2C[C@@H](C)N(CCCC(=O)O)C2)cc1	151042884	SBKTUQLSABKMNW-TZMCWYRMSA-N	277.364	2.738	0	50	CFAA	
COC1(c2noc(-c3cc(C)[nH]n3)n2)CCCCC1	331501833	BOYMBRFZJFCSGD-UHFFFAOYSA-N	262.313	2.574	0	50	CFAA	
CC(C)C[C@@H](C(=O)Nc1n[nH]c(C(C)C)n1)n1cccc1	409413128	DIAQAWHRSSVISS-LBPRGKRZSA-N	289.383	2.956	0	50	CFAA	
O=C(Cn1ccc2ccc(F)cc2c1=O)Nc1ccccc1	352201701	UPLVXOQPPPMZFM-UHFFFAOYSA-N	296.301	2.779	0	50	CFAA	
Clc1ccc(-n2cc(CNc3cnc[nH]3)cn2)cc1	252504548	VKEBORSHBAPTQX-UHFFFAOYSA-N	273.727	2.861	0	50	CFAA	
CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	242	HCFDWZZGGLSKEP-KRWDZBQOSA-N	270.376	2.923	0	50	CFAA	biogenic,fda
FC(F)(F)c1cc(S)nc(-c2ccccn2)n1	168969	BKGNKTHLKVJCKX-UHFFFAOYSA-N	257.240	2.846	0	50	CFAA	
CCOC(=O)c1cnn2c(-c3ccc(OC)cc3)ccnc12	2784385	YDYCANCPUMOCKM-UHFFFAOYSA-N	297.314	2.582	0	50	CFAA	
Cn1c(N[C@@H]2CCC(O)=N[C@H]2C2CC2)nc2ccccc21	329223420	YAEGSANCYUJMBL-DOMZBBRYSA-N	284.363	2.883	0	50	CFAA	
COc1cc(-c2cccc3cccnc23)nc(OC)n1	32541036	QSQVWDASBXTKCT-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
Cc1nn(C)c(C)c1C[C@H](C)Nc1ccc(F)cn1	253415522	QEUGGKLEJQNZIO-VIFPVBQESA-N	262.332	2.614	0	50	CFAA	
CN(CCO)C(=O)N[C@H](c1cccc(F)c1)C1CCCC1	153121479	XLHZSPONXBCFNH-HNNXBMFYSA-N	294.370	2.691	0	50	CFAA	
Cc1ccc(C)c(OC2CCN([C@H](C)C(=O)O)CC2)c1	237411594	MNOSOTXWBDHFLN-CYBMUJFWSA-N	277.364	2.620	0	50	CFAA	
CCn1cc(CN(C)Cc2c(F)cc(OC)cc2F)cn1	216120827	JYMQMZHHJNDXRX-UHFFFAOYSA-N	295.333	2.822	0	50	CFAA	
O=C(N1CCSCC1)N1CCSC2(CCC2)CC1	334918767	YWGCGGFRWGKDME-UHFFFAOYSA-N	286.466	2.517	0	50	CFAA	
Cc1cnc(CN2CC3(CCOCC3)[C@@H]2C2CC2)s1	336217767	OGRBZXWAQMZSSV-AWEZNQCLSA-N	278.421	2.843	0	50	CFAA	
CCC[C@H](CC(=O)O)NC(=O)c1ccc2ncccc2c1	135745846	UEHPTYTWDCFYML-CYBMUJFWSA-N	286.331	2.608	0	50	CFAA	
CCc1ccc(C(=O)N2CCN(C)[C@H](c3ccccc3)C2)[nH]1	220617955	GYHQZDGKFOZRPB-KRWDZBQOSA-N	297.402	2.706	0	50	CFAA	
O=C(O)CC[C@H]1CCCN(CCC(F)(F)F)C1	80944867	HIIDOQUUCIQWKU-SECBINFHSA-N	253.264	2.516	0	50	CFAA	
Cc1n[nH]c(C)c1CCNC(=O)c1cnc(C(C)C)s1	616026884	DXYAXFFVSYWOBY-UHFFFAOYSA-N	292.408	2.579	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)N1CCCC1)c1ccc(O)c(F)c1	426374414	RPCKVGNUDJSQBI-LLVKDONJSA-N	294.370	2.583	0	50	CFAA	
CN(Cc1ccc(F)cc1)c1cc([C@@H]2CCOC2)ncn1	426490476	OSBKEQICVYUWRC-CYBMUJFWSA-N	287.338	2.756	0	50	CFAA	
CCCn1cc(C(=O)N2CCC[C@@H]2c2cccnc2)c(C)n1	92062531	ZGZNUYXPRWNNES-MRXNPFEDSA-N	298.390	2.974	0	50	CFAA	
O=C1[C@H]2CCCC[C@H]2C(=O)N1c1nc2ccccc2s1	98050434	QJYRKMBJMNUDBY-AOOOYVTPSA-N	286.356	2.976	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	239212587	SZNBRPRZLSIWNS-VFIRTEALSA-N	293.366	2.801	0	50	CFAA	
CCc1cnc(N)nc1N[C@@H](CC)c1cccnc1	95353603	ABBDVXSIXLUXJT-LBPRGKRZSA-N	257.341	2.579	0	50	CFAA	
CSCc1noc(CN(C)[C@H](C)c2ccccn2)n1	243932528	BWZWCVDMKJELNZ-SNVBAGLBSA-N	278.381	2.521	0	50	CFAA	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1S	245230002	JTNJSFCPMPXINI-RBJBARPLSA-N	273.357	2.511	0	50	CFAA	
CO[C@@H]1[C@H](C)O[C@H](Sc2ccccc2)[C@H](OC)[C@@H]1OC	257358402	UBGBNAOAHBZXDQ-URWOTSEESA-N	298.404	2.569	0	50	CFAA	
CCc1nccn1CCN(C)Cc1ccc(C)cc1	252481630	CPRKLPHNPRKMMW-UHFFFAOYSA-N	257.381	2.886	0	50	CFAA	
C1=C[C@@H]2CC[C@H]1C[C@H]2NCc1ccc(Cn2cncn2)cc1	863983929	NRZGJWCRCNKYDA-BMGDILEWSA-N	294.402	2.771	0	50	CFAA	
Cc1cnc(C)c(N2CCCN(c3ccccc3)CC2)n1	273866585	NNALRWWUDZZFJQ-UHFFFAOYSA-N	282.391	2.810	0	50	CFAA	
Cc1cnccc1-c1cccc(OCCN(C)C)c1	649427596	SLTAPEXOBAIDAI-UHFFFAOYSA-N	256.349	2.997	0	50	CFAA	
Cc1cc(CNC(=O)[C@@H](C)N(C)C2CCCCC2)ccn1	584900933	OHIUAMRZFSITCT-CQSZACIVSA-N	289.423	2.659	0	50	CFAA	
COc1cccc2ccc(N(C)C[C@@H]3CCCN3C)nc12	824804972	JBJSDRMETPIHPC-AWEZNQCLSA-N	285.391	2.774	0	50	CFAA	
CC(C)Cn1cncc1CNC(=O)NCc1cccs1	821502174	QWTFWKWFPYFGLO-UHFFFAOYSA-N	292.408	2.600	0	50	CFAA	
Cc1cccc(Cn2nc(C)nc2-c2ncoc2C)c1	825219118	QQOAUOUEDJMXPY-UHFFFAOYSA-N	268.320	2.907	0	50	CFAA	
COc1cc(Cl)c(CN2CCOC(C)(C)C2)c(OC)c1	670464627	FPGVPJFNJAZDDK-UHFFFAOYSA-N	299.798	2.968	0	50	CFAA	
Cc1cc(C)cc([C@@H](C)NC(=O)NCc2cnccn2)c1	1548453977	FOCHJKKUHCPXDF-CYBMUJFWSA-N	284.363	2.654	0	50	CFAA	
CN(CCc1ncccn1)C(=O)c1cc(Cl)cs1	1875285969	IRINECOZIKWJEH-UHFFFAOYSA-N	281.768	2.506	0	50	CFAA	
CCCCN(Cc1ccncc1)C(=O)c1snnc1C	952987547	FCEQFEUTXPZXAK-UHFFFAOYSA-N	290.392	2.684	0	50	CFAA	
CCCCc1ccc(Nc2nccnc2C(N)=O)cc1	1175034721	CBAONMLUDOOVFU-UHFFFAOYSA-N	270.336	2.662	0	50	CFAA	
O=C(O)C[C@@H]1CCCN(Cc2nc3ccccc3o2)CC1	1775961417	YZRWCJDVCAZQDO-GFCCVEGCSA-N	288.347	2.905	0	50	CFAA	
CCOCCc1nc([C@@H]2CCO[C@H]2c2ccccc2)n[nH]1	1775986720	QJFXYCRMLNGGBM-HIFRSBDPSA-N	287.363	2.629	0	50	CFAA	
O=C(Cn1nnc2ccccc21)N[C@@H]1CC[C@H]2CCC[C@H]2C1	1362181626	UDPPWSNVRZCHOW-HZSPNIEDSA-N	298.390	2.516	0	50	CFAA	
CC1(C(=O)Nc2n[nH]c3nc(C(F)(F)F)ccc23)CC1	1363101786	WKNSKTVFYPSTBI-UHFFFAOYSA-N	284.241	2.715	0	50	CFAA	
COC(=O)NCc1ccc(Nc2ncnc3c2CCC3)cc1	170629985	ONBSKQUYOWXZLV-UHFFFAOYSA-N	298.346	2.565	0	50	CFAA	
CSc1ccc([C@@H](C)NC(=O)/C=C/CN(C)C)cc1	281534468	JMJSFTPXYAQDHP-BTDICHCPSA-N	278.421	2.704	0	50	CFAA	
Cc1ccc([C@H](O)COc2ccc3c(c2)NC(=O)CC3)cc1	187353655	XKGVISIAEUEJFT-QGZVFWFLSA-N	297.354	2.992	0	50	CFAA	
FC(F)C(F)(F)COCCN1CCO[C@@H]2CCCC[C@@H]21	188781346	BHLDTCQWVUTMIX-WDEREUQCSA-N	299.308	2.547	0	50	CFAA	
c1ccc(COCCCc2nc(-c3cnc[nH]3)no2)cc1	585120624	YGXBAHZQOPWTDH-UHFFFAOYSA-N	284.319	2.609	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@@H]1NC[C@H](CO)c1cccnc1	658015868	STPARFYNLSCYDB-WCVJEAGWSA-N	274.408	2.572	0	50	CFAA	
O=C(Cn1ccnc1)N[C@H]1CCCC[C@H]1CC(F)(F)F	572574408	UJLSERQOZMVYFA-QWRGUYRKSA-N	289.301	2.511	0	50	CFAA	
CCCn1cnc(NC(=O)c2csc3c2CCCC3)n1	1875247205	FPYHGIRDZQABRJ-UHFFFAOYSA-N	290.392	2.881	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1)c1cccc(F)c1	466036	KSUCBRVNICPRTD-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
CC(C)Oc1cc(C(=O)O)ccc1Br	114955379	JDNWHWXEBWACKR-UHFFFAOYSA-N	259.099	2.935	0	50	CFAA	in-vitro
CCOc1cc(N2CCC(c3cnco3)CC2)nc(C)n1	1615551306	RRRZBUVYIPMPLI-UHFFFAOYSA-N	288.351	2.556	0	50	CFAA	
COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	899093	XLTFNNCXVBYBSX-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic,in-vivo
CCCn1c(C)c(CC(=O)NC)c2c1CC(C)(C)CC2=O	12745113	MCTSWFOQHDEJJX-UHFFFAOYSA-N	290.407	2.650	0	50	CFAA	
O=C(CCC1CCCC1)N1CCN(c2ccccn2)CC1	13744902	PJZHANJOVRKHGB-UHFFFAOYSA-N	287.407	2.701	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)OCO2)n1nnc2ccccc21	4508345	QHPFAPGDJLGTHS-SOFGYWHQSA-N	293.282	2.514	0	50	CFAA	
CCc1ccc(OCCOCCN2CCCC2)cc1	2895214	CJFHKFMKRGYXOL-UHFFFAOYSA-N	263.381	2.740	0	50	CFAA	
CCCCS(=O)(=O)Nc1cc(Cl)ccc1OC	6725747	FDBVRPXHPGFAID-UHFFFAOYSA-N	277.773	2.890	0	50	CFAA	
CC(C)c1nc(CN(C)C(=O)c2cnsc2)cs1	1857690028	SFCVRTCGVXNAMY-UHFFFAOYSA-N	281.406	2.995	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ccn4ccnc4c3)cc2)CN1	1875242947	JGONCTBCTJIRDX-OAHLLOKOSA-N	277.327	2.605	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC[C@H]1c1cccnc1	336559841	OFJUFDHJFIVPQL-ABAIWWIYSA-N	298.390	2.889	0	50	CFAA	
CCc1occc1C(=O)N1CCc2ccccc2[C@@H]1C(=O)O	262579603	YSMVJRFOIAAXQU-OAHLLOKOSA-N	299.326	2.666	0	50	CFAA	
FC(F)(F)Oc1ccccc1CN[C@H]1CCCOC1	109543133	KSXCODMGBXALLK-NSHDSACASA-N	275.270	2.854	0	50	CFAA	
CN(Cc1ccn(C)n1)[C@H]1CCCN(Cc2ccccc2)C1	271096408	LRQMYXFXTVWKLP-SFHVURJKSA-N	298.434	2.517	0	50	CFAA	
COc1cccc(C(=O)N2CCCCCC2)c1OC	46463031	BYLZVLLACCFLRP-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
CC(C)(C)[C@@H]1C[C@H]1C(=O)Nc1nc2c(s1)C[C@@H](N)CC2	700007837	OUXUZORKQOXQOB-IVZWLZJFSA-N	293.436	2.580	0	50	CFAA	
N[C@H]1CN(c2ncc(Cl)cc2Cl)C[C@@H]1C1CC1	95361142	ZWWKLVFMVVRLCS-KOLCDFICSA-N	272.179	2.562	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(Cc2cnccc2Cl)C1	670444884	XELXTHIUMQIIKG-LBPRGKRZSA-N	268.788	2.718	0	50	CFAA	
Cc1nc(-c2ccnn2C(C)C)n([C@@H]2CCCC[C@H]2O)n1	2100545488	SAXGXWFZEDWAHL-TZMCWYRMSA-N	289.383	2.507	0	50	CFAA	
Cc1ccc(C2(NC(=O)[C@@H]3CCc4nccn43)CCC2)cc1	2325791548	NOELPEFOGXJKQE-HNNXBMFYSA-N	295.386	2.874	0	50	CFAA	
CN1CCN(C(=O)N(C)[C@@H]2CCC[C@@H]2C(C)(C)C)CC1	2325827717	OCFKUMXTDLANMA-UONOGXRCSA-N	281.444	2.500	0	50	CFAA	
OCCOc1ccc(OCC2Cc3ccccc3C2)cc1	2325842180	QIMOBOLILNIWHG-UHFFFAOYSA-N	284.355	2.852	0	50	CFAA	
Cn1ncc2ncc(-c3ccc(OC(F)F)nc3)cc21	2325864925	FWXRSUUAPGEXNS-UHFFFAOYSA-N	276.246	2.632	0	50	CFAA	
O=C1NCCN(Cc2cccc3c2CCC3)c2ccccc21	1423239922	CLPYZRHSPDAVBP-UHFFFAOYSA-N	292.382	2.925	0	50	CFAA	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	29193	DGFOMHVGOYEGRR-UHFFFAOYSA-N	291.372	2.910	0	50	CFAA	
CC1(C)[C@H](C(=O)NC2CCCCC2)CC[C@@]1(C)C(=O)O	200232	WJKKPHPXUYORRB-LRDDRELGSA-N	281.396	2.962	0	50	CFAA	
OC[C@H]1CCCCN1Cc1ccc(Br)cc1	209267	MVBGCIHWOWIGHX-CYBMUJFWSA-N	284.197	2.796	0	50	CFAA	
Fc1ccc([C@@H]2C[C@@H](c3cccnc3)Nc3ncnn32)cc1	221759	PFGQWTMIYXNAJB-GJZGRUSLSA-N	295.321	2.959	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H]1c3ccccc3C(=O)N1CC2	398945	MMHYYMDNTIDRIJ-KRWDZBQOSA-N	295.338	2.805	0	50	CFAA	
O=C(O)CCc1c[nH]c2ccc(Br)cc12	2581596	DRCUGRYTGTWNRN-UHFFFAOYSA-N	268.110	2.948	0	50	CFAA	
CCNC(=S)NCCSc1ccc(C)cc1	2989789	QNUFRNZRAFBGFH-UHFFFAOYSA-N	254.424	2.571	0	50	CFAA	
O=CN1N=C(c2ccccc2)C[C@H]1c1ccc2c(c1)OCO2	6222865	HZNLTRJKPOTUCK-HNNXBMFYSA-N	294.310	2.723	0	50	CFAA	
Cc1nn(C)cc1C(=O)Nc1cccc(N2CCCC2)c1	113032041	KNMNHNAGLXRASY-UHFFFAOYSA-N	284.363	2.581	0	50	CFAA	
O=S(=O)(Cc1cccc(Cl)c1)N[C@@H]1C[C@H]2CC[C@H]1C2	103408864	SCOYWTFUOUNASD-VHRBIJSZSA-N	299.823	2.948	0	50	CFAA	
COc1ccc(F)cc1[C@@H](C(=O)O)N(C)Cc1ccoc1	55403413	BKWUAEOCUBAPLT-AWEZNQCLSA-N	293.294	2.685	0	50	CFAA	
Cc1nn(C)cc1NC(=O)[C@H](C)Oc1cccc(Cl)c1	172753047	JQPPFEPRUBBZFN-JTQLQIEISA-N	293.754	2.788	0	50	CFAA	
CC(C)(CCCN)NC(=O)c1coc(C2CCCC2)n1	423689772	YIBNSUOCXAYLLE-UHFFFAOYSA-N	279.384	2.580	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@@H](C)CCc2ccco2)o1	65386628	PJVBYXGUJYMCQE-JTQLQIEISA-N	276.336	2.890	0	50	CFAA	
O=Cc1cc(Br)cc(Br)c1O	1241	JHZOXYGFQMROFJ-UHFFFAOYSA-N	279.915	2.730	0	50	CFAA	biogenic,in-vitro
CNc1nc(SC)nc2c1cnn2-c1ccccc1	1402564	ZLTDTFFKPJTWQB-UHFFFAOYSA-N	271.349	2.579	0	50	CFAA	
FC(F)COCCN1CC[C@@H](n2ncc3ccccc32)C1	253421317	UPVUHFPLUSJKJA-CYBMUJFWSA-N	295.333	2.565	0	50	CFAA	
O=C(CCc1ccccc1)N1CC(c2cccnc2)C1	72157837	SLDTVUQFVOANQS-UHFFFAOYSA-N	266.344	2.640	0	50	CFAA	
Cc1cc(C(=O)N2CCc3ccncc32)nn1[C@@H](C)C1CC1	329400783	BFMCCLFXTZIDOW-LBPRGKRZSA-N	296.374	2.760	0	50	CFAA	
CCO[C@@H](C)C(=O)NOCc1ccc(C(F)(F)F)cc1	155805811	OZVFZAJJEZDZBA-VIFPVBQESA-N	291.269	2.678	0	50	CFAA	
COCCN1CC[C@H](CN(C)Cc2cccc(F)c2C)C1	215652043	MKCHXKYANXPXPJ-OAHLLOKOSA-N	294.414	2.534	0	50	CFAA	
COCc1cccc(CN(CCO)[C@@H]2CC[C@@H](C)C2)c1	242339307	ZGRSCPDOJLDMJB-RHSMWYFYSA-N	277.408	2.816	0	50	CFAA	
C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCN2c2ccccn2)C1	370544598	VERZRXQJSLFUEO-KBXIAJHMSA-N	260.381	2.848	0	50	CFAA	
Cc1cnc(CN(C)Cc2cccc([C@H](C)N(C)C)c2)[nH]1	216098372	JJRIYHIXUVTQDE-AWEZNQCLSA-N	286.423	2.973	0	50	CFAA	
COc1ccccc1CNC(=O)Cn1ccc2ccccc21	32102980	AGIKZZAYDGRUCK-UHFFFAOYSA-N	294.354	2.966	0	50	CFAA	
O=C(NC[C@@H](O)c1ccccc1)Nc1ccsc1	157238411	YNKLXHZRZUGWBA-GFCCVEGCSA-N	262.334	2.603	0	50	CFAA	
COCc1cc(CN(C)Cc2ncc(C)[nH]2)ccc1OC	216106072	DNFQLGGODOHYHG-UHFFFAOYSA-N	289.379	2.505	0	50	CFAA	
COCCc1noc(CN(C)[C@@H]2C=CCCCCC2)n1	284109335	SVPYMPHOXZFDIP-CYBMUJFWSA-N	279.384	2.579	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)N1CCC(F)(F)C1	335104656	YGGQYTURHZRJHJ-UHFFFAOYSA-N	262.206	2.838	0	50	CFAA	
C[C@]1(NC(=O)c2cc3ccccc3o2)CCCOC1	335889086	BJDXQGJGLNAVQS-HNNXBMFYSA-N	259.305	2.732	0	50	CFAA	
O=S(=O)(N[C@H]1C[C@H](c2ccccc2F)C1)c1ccoc1	285616687	MLDGUMCBYVEKHT-XYPYZODXSA-N	295.335	2.643	0	50	CFAA	
COc1ncc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cn1	426396672	USLRPTPXLIOBSY-MLGOLLRUSA-N	289.379	2.526	0	50	CFAA	
CC(=O)NCc1ccc(-c2csc([C@H]3CCCO3)n2)o1	136482597	YRIHLTRUJNFCTH-CYBMUJFWSA-N	292.360	2.891	0	50	CFAA	
Cn1ccc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)n1	426535128	JURCOUQORHRAFF-CQSZACIVSA-N	283.375	2.686	0	50	CFAA	
CCCN(C(=O)NCCc1cn[nH]c1)C1CCCCC1	426534086	RGROLSFTHQVQQI-UHFFFAOYSA-N	278.400	2.707	0	50	CFAA	
COc1ccc(I)c(Cl)c1	88190192	MGBVHCKCKXFVLF-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	
Cc1nsc(C)c1C(=O)Nc1c(C(F)F)n[nH]c1C	294712525	WPDHYMVNOJRHTI-UHFFFAOYSA-N	286.307	2.981	0	50	CFAA	
CN1CCc2ncnc(N(C)[C@H]3CCc4ccccc43)c2C1	230061180	LFIBAIHYHYGRPK-KRWDZBQOSA-N	294.402	2.588	0	50	CFAA	
Cc1nnc(-c2ccccc2-c2cncc(N)c2)o1	96132508	CIOPXRWHPOOQHX-UHFFFAOYSA-N	252.277	2.689	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2sccc2N)C1	91876767	SNPPAAZXHBNJFG-LLVKDONJSA-N	282.409	2.609	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](Cc2ccccc2)C1	143456495	URJKJIHCHLRYJJ-LSDHHAIUSA-N	291.391	2.847	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCC[C@H]([C@H](C)N)C2)c(C)c1	237422314	RTBZISGWUHSNFL-QFTYNREVSA-N	286.419	2.902	0	50	CFAA	
CCn1c(-c2cn(CCOC(C)C)nn2)nc2ccccc21	91974287	OOKATKFWJUAKAM-UHFFFAOYSA-N	299.378	2.740	0	50	CFAA	
Cc1csc(CN(C)c2cc(C3CC3)ncn2)n1	91665751	VYRYIYDZDXUJEE-UHFFFAOYSA-N	260.366	2.755	0	50	CFAA	
CNc1cc(C)nc(-c2ccccc2CN(C)C)n1	97324041	QZXVMQDGBFWYAX-UHFFFAOYSA-N	256.353	2.555	0	50	CFAA	
Cc1cccc(Cn2c[n+](Cc3ccc(F)cc3)cn2)c1	252480440	CADOVNUSKUMXDF-UHFFFAOYSA-N	282.342	2.715	0	50	CFAA	
CN(C)Cc1ccc(NC(=O)c2ccccn2)c(F)c1	622703436	AEFUGXNYTZCDQP-UHFFFAOYSA-N	273.311	2.535	0	50	CFAA	
Cc1cc(CN[C@@H]2CCC[C@H]2NC(=O)OC(C)(C)C)on1	184557501	TZLKWKBHQHXVSS-CHWSQXEVSA-N	295.383	2.518	0	50	CFAA	
O=C(O)c1c(F)ccc(Cl)c1Br	258739945	UQHJOINDFUKSMZ-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
COCCN1C[C@H](Cc2cc(C)ccc2Cl)CC1=O	252478205	AFLJMBVONLWWNZ-GFCCVEGCSA-N	281.783	2.686	0	50	CFAA	
COC(C)(C)C(=O)N1CCC2(CCCCCC2)C1	376483482	IGOIXXRYKMYBSZ-UHFFFAOYSA-N	253.386	2.984	0	50	CFAA	
CSc1ccccc1NC(=O)N[C@H](C)c1nnc(C)[nH]1	286985443	ORHPOYBTVZRDML-MRVPVSSYSA-N	291.380	2.718	0	50	CFAA	
CC(C)(C)n1ncnc1[C@@H](O)c1cccc(Cl)c1	825578307	VXZMDXLROUEIHO-NSHDSACASA-N	265.744	2.768	0	50	CFAA	
CN(Cc1cnc(-c2cccs2)nc1)C[C@@H]1CCOC1	670454159	XFMMWGLSOAZRMB-LBPRGKRZSA-N	289.404	2.673	0	50	CFAA	
CN1C(=O)[C@@H]2CCC[C@H]1CN(C/C=C/c1ccccc1)C2	670456392	IJCLOZIJZJQPMC-BRBWODKKSA-N	284.403	2.643	0	50	CFAA	
COc1nscc1-c1cccc(N2CCCNC2=O)c1	1875279333	SAIXPAWSNQTTDI-UHFFFAOYSA-N	289.360	2.738	0	50	CFAA	
Cn1cc(C[N@@]2C[C@H]2COc2cccc3c2CCCC3)cn1	1875378530	FNNYYAKXJZJXNE-KKSFZXQISA-N	297.402	2.562	0	50	CFAA	
c1cc([C@@H]2CC23CCC3)ccc1CN1CCNCC1	1875304745	TUFUCXLYYNXDSQ-INIZCTEOSA-N	256.393	2.749	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1F)c1cccc(-c2cscn2)c1	1875317337	VOEBNARIMCALDY-WDEREUQCSA-N	262.309	2.650	0	50	CFAA	
C[C@@H]1CC(F)(F)CCN1C(=O)c1ccc(C(=O)O)cc1	630272123	ANRLFIIWLMSANF-SECBINFHSA-N	283.274	2.645	0	50	CFAA	
Cc1ccc(NCCCNc2cc(C3CC3)ncn2)nc1	952873473	XGTWMRGXEHVDKV-UHFFFAOYSA-N	283.379	2.972	0	50	CFAA	
OC1(CNc2ccc(C(F)(F)F)nn2)CCCCC1	132327282	VFVWAPROLUXZOF-UHFFFAOYSA-N	275.274	2.603	0	50	CFAA	
CCOC(=O)c1nc2cc(Br)ccc2cc1N	72482064	UHKVUBKBFDPSDM-UHFFFAOYSA-N	295.136	2.756	0	50	CFAA	in-vitro
C[C@@H](CCc1ccccc1)NCc1noc2c1COCC2	897365745	MAEREQJBEQSHBE-ZDUSSCGKSA-N	286.375	2.858	0	50	CFAA	
CC(C)C[C@]1(CO)CCCN1C(=O)CCc1ccco1	276559113	HGAOYJAIRVNHBV-INIZCTEOSA-N	279.380	2.612	0	50	CFAA	
COc1ccc2c(c1)CCCN(C(=O)Cc1cccnc1)C2	600997183	XLEPUHWVZREMNA-UHFFFAOYSA-N	296.370	2.608	0	50	CFAA	
COc1cccc(CSc2nnc(NC3CC3)s2)n1	171990142	WSCQVHBPSJZIHB-UHFFFAOYSA-N	294.405	2.808	0	50	CFAA	
CC(C(=O)N1CCc2ncccc2C1)=C1CCCC1	584908211	CFJLPKXPGGHLFD-UHFFFAOYSA-N	256.349	2.857	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)[C@@H]1CCCO[C@@H]1C	190176588	BZLZAGBTPLNJMQ-MWLCHTKSSA-N	264.325	2.614	0	50	CFAA	
C[C@@]1(O)CCN(Cc2cccc(CN3CCCCC3)c2)C1	411327170	IBDFXCFWZCZDQS-GOSISDBHSA-N	288.435	2.629	0	50	CFAA	
COc1ccccc1C[C@H]1CCCN1Cc1nccn1C	195515419	XRWJUCOMPWDIPV-OAHLLOKOSA-N	285.391	2.636	0	50	CFAA	
CC1(C)CC(=O)CCN1C(=O)OCc1ccccc1	575447774	UKEQVZUQAYLCSG-UHFFFAOYSA-N	261.321	2.767	0	50	CFAA	
Cn1nccc1[C@@H]1CCC[C@@H](NCc2ccccc2CO)C1	575827072	AKCYAVPSLXNDBR-RHSMWYFYSA-N	299.418	2.728	0	50	CFAA	
CCc1nc(-c2ccc3c(c2)CN(C)C3=O)ncc1C	1875249988	PMPQKUSGNHABAO-UHFFFAOYSA-N	267.332	2.600	0	50	CFAA	
Cc1ncc(Cl)c(N2CC(N3CCCC[C@H]3C)C2)n1	1704312721	XLKNPKVNKSEICS-SNVBAGLBSA-N	280.803	2.501	0	50	CFAA	
Cc1cncc(CCc2nc(C3(C)CCC3)no2)c1	1616037361	ABBVNKJPRDDVHA-UHFFFAOYSA-N	257.337	3.000	0	50	CFAA	
O=C(Nc1c[nH]ccc1=O)c1ccc(SC2CC2)cc1	1628051120	LTXBKFCAMIACEJ-UHFFFAOYSA-N	286.356	2.882	0	50	CFAA	
CC(C)Cc1n[nH]c(SCC(=O)Nc2ccccc2)n1	18115879	UHVALHDUBOAHCM-UHFFFAOYSA-N	290.392	2.734	0	50	CFAA	
CCc1cnc(CNC(=O)C[C@@H]2CCCC[C@H]2C)[nH]1	1645349359	BHZFOIJPVDMMDC-NEPJUHHUSA-N	263.385	2.805	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)N[C@@H](C)C(C)(C)C)[C@@H](C(=O)O)C1	6729656	RFMRDIWZFWOEGI-AVGNSLFASA-N	281.396	2.984	0	50	CFAA	
CC(C)(O)CCn1ccnc1C1=Cc2ccccc2OC1	1857709015	ZQVDXJDNVOVJDL-UHFFFAOYSA-N	284.359	2.977	0	50	CFAA	
Cn1cc(CCn2ccnc2-c2ccsc2)cn1	1857728860	PCRDEGFATMTFCN-UHFFFAOYSA-N	258.350	2.588	0	50	CFAA	
COc1ccccc1[C@@H](NC(=O)[C@H]1CCNC1)C(C)(C)C	237225852	FGTHWKYPPKQROV-SWLSCSKDSA-N	290.407	2.508	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)CCc2cccc(Cl)c2)C1	136138183	CBRZNJNYJVCMSR-GFCCVEGCSA-N	295.766	2.596	0	50	CFAA	
COc1cccc(CC2CCN(Cc3cncnc3)CC2)c1	363852834	SJIZHHIAIKVXPY-UHFFFAOYSA-N	297.402	2.940	0	50	CFAA	
CC[C@@H]1C[C@H](CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CCO1	263457145	AZPZNBINHJZUQI-LEOABGAYSA-N	295.423	2.909	0	50	CFAA	
Cc1cc(C(=O)N(C)CC2CCCCC2)cc(O)n1	179804314	POOMBNGBSWJWJF-UHFFFAOYSA-N	262.353	2.748	0	50	CFAA	
N#Cc1ccc(NCc2ccc(C#N)c(F)c2)cn1	404650121	QTJJRAHRBYJVHD-UHFFFAOYSA-N	252.252	2.576	0	50	CFAA	
CC(C)N(C(=O)Cn1cnc2ccccc21)C(C)C	4413289	NQTSQTIORGXQIB-UHFFFAOYSA-N	259.353	2.682	0	50	CFAA	
CC1=C(c2ccccc2)[C@H]1C(=O)N[C@H]1CC[C@H](C(=O)O)CC1	2100536845	BCZWQFPSOGEKRU-DZKIICNBSA-N	299.370	2.850	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(CCc2ccccc2)C1	278617	CLFOEIXTCSWHRB-HNNXBMFYSA-N	261.365	2.504	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CC(C)=CC[C@H]2C(=O)O)cc1	2895364	WMGWZFLRRJUPMO-ZIAGYGMSSA-N	289.331	2.691	0	50	CFAA	
O=S(=O)(O)c1c(Br)ccc2ccccc12	4582956	DUGQDRDXECYHOT-UHFFFAOYSA-N	287.134	2.849	0	50	CFAA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(C(C)C)c1	8481059	YZPDTCVMWBJNDK-UHFFFAOYSA-N	285.409	2.849	0	50	CFAA	
O=C(O)c1cnoc1-c1ccc(Br)cc1	8700113	JACKYDJBTWSWKS-UHFFFAOYSA-N	268.066	2.802	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NC(C)(C)C)cc1C	9062059	MKTFWLDLGLOZEG-UHFFFAOYSA-N	255.383	2.689	0	50	CFAA	
C[C@@H](c1ccncc1)N(C)Cc1cccc2nonc12	65405249	IJIWEBKXHXHXLQ-NSHDSACASA-N	268.320	2.811	0	50	CFAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)C1CCCC1	249695530	QWYOTPGLUBJPNG-LSDHHAIUSA-N	264.413	2.652	0	50	CFAA	
CC(C)Cc1n[nH]c([C@@H](C)n2cnc3ccccc32)n1	65370508	TUQYEWLZCLKEAG-LLVKDONJSA-N	269.352	2.962	0	50	CFAA	
CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCC2)c1	65362659	SKBZEDFBBAAXRS-UHFFFAOYSA-N	280.755	2.971	0	50	CFAA	
Cc1c(Cl)c(C(=O)Nc2ccc(N(C)C)cc2)nn1C	215103	VOGCWQYWSWWPQZ-UHFFFAOYSA-N	292.770	2.700	0	50	CFAA	
Cn1c(/C=C/c2ccco2)nc2ccccc2c1=O	4863258	IOTDDNIGPOGCFF-CMDGGOBGSA-N	252.273	2.697	0	50	CFAA	
CN(C)c1ccc(CN2CCC[C@@H]2c2nccs2)cn1	214973286	JYDNAGYJUKRBQY-CYBMUJFWSA-N	288.420	2.941	0	50	CFAA	
Cc1cnc(CC(=O)NC[C@@H]2C[C@H]2c2ccccc2)s1	357657171	RWEZWNIUDPQPNH-KBPBESRZSA-N	286.400	2.914	0	50	CFAA	
O=C(CCc1ncccn1)N1CCC[C@H]1c1cccc(F)c1	360026317	VNCLMXYXOMZURF-HNNXBMFYSA-N	299.349	2.912	0	50	CFAA	
Fc1cccc(-c2ccc(CN3CCOCC3)cn2)c1F	214962359	QUWUHBBPIIOFPM-UHFFFAOYSA-N	290.313	2.859	0	50	CFAA	
O[C@@H]1CCCC[C@H]1N1CCC(Cc2ccccn2)CC1	363479043	PFHANVGPBQYSCO-IAGOWNOFSA-N	274.408	2.640	0	50	CFAA	
CC[C@H]1CCN1c1nc(O)c2cnn(-c3ccccc3)c2n1	489078920	RXCGJHXWPIJUMF-NSHDSACASA-N	295.346	2.510	0	50	CFAA	
CN1CCC(CNC(=O)CCc2ccccc2Cl)CC1	127458225	PXUXBYCTRAFZTC-UHFFFAOYSA-N	294.826	2.731	0	50	CFAA	
O=C(c1ccc2nc(O)[nH]c2c1)N1C[C@H](C2CC2)[C@@H]1C1CC1	333971878	WNAVVZOKRRFEDB-DOMZBBRYSA-N	297.358	2.529	0	50	CFAA	
Cc1cc2nnc(-c3nccn3C)n2c2ccccc12	32560999	VQPQFRDXSKLGMS-UHFFFAOYSA-N	263.304	2.591	0	50	CFAA	
CCOc1cc2c(cc1CN1CCN(C)[C@H](C)C1)CCC2	215699957	HFGYBFQJBNLYRI-CQSZACIVSA-N	288.435	2.710	0	50	CFAA	
Nc1nc2c(c(-c3cc(F)cc4cccnc34)n1)CCC2	215371976	IYJZPSAIXDDZON-UHFFFAOYSA-N	280.306	2.902	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1c(Cl)cccc1Cl	32625361	ZBWTXYMREBJGLL-PLNGDYQASA-N	260.076	2.573	0	50	CFAA	
COc1cc(CN2CCC[C@@H](CC(F)(F)F)C2)on1	606444521	KPACLOIZVGEIDZ-VIFPVBQESA-N	278.274	2.848	0	50	CFAA	
COCCN(C(=O)c1occc1C(C)C)[C@@H]1CCO[C@H]1C	240333671	FERNHVSNEAPVKE-GXTWGEPZSA-N	295.379	2.669	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2cc(C)c(F)cc2Cl)C1	133185480	RNAWJOLGMPLSJF-SNVBAGLBSA-N	284.762	2.612	0	50	CFAA	
C[C@H](O)c1cc(NC2CCC(C(=O)O)CC2)ccc1F	263409990	LCBLAXKZPAZXCL-WHXUTIOJSA-N	281.327	2.934	0	50	CFAA	
COc1ccc(C(=O)N[C@H](c2ccccn2)C(C)C)o1	223131658	KSRUWQIKILFCBP-AWEZNQCLSA-N	274.320	2.810	0	50	CFAA	
Cc1noc(C)c1CNC(=O)CCC1CCCC1	148122454	HJLVLBQWFQILGA-UHFFFAOYSA-N	250.342	2.878	0	50	CFAA	
CCCCOc1cc(F)ccc1[C@H](C(=O)O)N(C)C	95375662	NHSJNVJOJQEBFD-CYBMUJFWSA-N	269.316	2.692	0	50	CFAA	
Cc1ccsc1CN(C)[C@@H](C)Cc1cnccn1	97657063	XMPWUINSXWWHMZ-LBPRGKRZSA-N	261.394	2.910	0	50	CFAA	
Cc1cc(C)c2c(N3CCOC4(CCCC4)C3)ncnc2n1	95359714	AOPACGYHKGKQRO-UHFFFAOYSA-N	298.390	2.791	0	50	CFAA	
CC(C)(C)c1nc(CN2CCC[C@H](c3ccncc3)C2)n[nH]1	295973378	NRGOJGKQHCSMBS-AWEZNQCLSA-N	299.422	2.877	0	50	CFAA	
CCCCn1nc(C2CCOCC2)nc1[C@H]1CCCO1	96162179	CCZUKDLKWNBBHL-CYBMUJFWSA-N	279.384	2.824	0	50	CFAA	
Cc1nc2c(s1)CCC[C@H]2NC(=O)Nc1cnns1	96165598	JLBSAWSEDTZKFE-SSDOTTSWSA-N	295.393	2.502	0	50	CFAA	
CCN(C)c1ccnc(-c2cc(C)ccc2OC)n1	97775986	MUUKIEWGCVHMTJ-UHFFFAOYSA-N	257.337	2.917	0	50	CFAA	
Cc1nc[nH]c1CN1CCC[C@H](c2ccc(C(=O)O)cc2)C1	95384758	UTEYQASSYXJWJD-HNNXBMFYSA-N	299.374	2.796	0	50	CFAA	
Cc1nc(CN2C[C@H](Cc3ccccc3)CC2=O)co1	95517772	UDBVMOXJAABIMQ-CQSZACIVSA-N	270.332	2.574	0	50	CFAA	
COc1cccc([C@@H](C)Nc2cc([C@H]3C[C@H](N)C3)ncn2)c1	244763840	OWJCPZBVJIFVNI-MRVWCRGKSA-N	298.390	2.863	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(-c3ccncc3)no2)no1	252486651	HNYHUMVCJRRAAC-UHFFFAOYSA-N	284.319	2.665	0	50	CFAA	
C[C@@]1(CNC(=O)OCc2ccccc2)CCCCNC1	261508693	VXSWNQTWICUDLF-MRXNPFEDSA-N	276.380	2.693	0	50	CFAA	
CC[C@@H]1CCC(=O)C[C@H]1n1cc(Br)cn1	725361321	MULLZTXPRLEIFI-LDYMZIIASA-N	271.158	2.966	0	50	CFAA	
CCCCCc1nc(C2CCNCC2)n(-c2ccncc2)n1	822859141	UTXPSSMJGRJNAQ-UHFFFAOYSA-N	299.422	2.862	0	50	CFAA	
CC(C)OCC1CCN(C2CSCCSC2)CC1	584900959	KMKYTLFNVYXIOR-UHFFFAOYSA-N	289.510	2.972	0	50	CFAA	
CC[C@@H]1CCCCN1Cc1cc(C2CCNCC2)no1	1875266308	XMOBWJJOVRJWOT-CQSZACIVSA-N	277.412	2.906	0	50	CFAA	
C=CC(=O)N(Cc1cccc(OC)c1)[C@@H]1CCCC[C@H]1O	1875382626	JQAQJIIXIMTQNN-HZPDHXFCSA-N	289.375	2.513	0	50	CFAA	
CCNC(=O)c1cc(Cl)c(OC)c2cccnc12	1875344191	GXWWAVHXLZUNND-UHFFFAOYSA-N	264.712	2.647	0	50	CFAA	
O=C(CC1CC2(CC2)C1)NC12CCC(C(=O)O)(CC1)CC2	1875304509	MEQVJUHPXINXNR-UHFFFAOYSA-N	291.391	2.861	0	50	CFAA	
COC[C@H](c1ccccn1)N(C)Cc1cccc(O)c1	952970160	QSDUHKFZSKWWKA-MRXNPFEDSA-N	272.348	2.607	0	50	CFAA	
O=C(NCC1CCN(CCCCCF)CC1)[C@H]1CC12CC2	952976883	VBLXMKFWHXVACX-OAHLLOKOSA-N	296.430	2.755	0	50	CFAA	
Oc1nc2cc(-c3noc(C4CCC4)n3)ccc2o1	888095704	SQHUZONMOXYPCO-UHFFFAOYSA-N	257.249	2.851	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC12CCS(=N)(=O)CC2	1772715973	FWDBYDGELLALTI-UHFFFAOYSA-N	288.413	2.597	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](CC(=O)O)[C@@H]2CCCC[C@@H]21	1772715795	PWIVUSKUSVXKSB-SRVKXCTJSA-N	283.368	2.887	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2cccc(C=O)c2)CC1	59268638	WAZWDNBEXXXPQA-UHFFFAOYSA-N	290.363	2.556	0	50	CFAA	in-vitro
C[C@H]1[C@H](C)CCC[C@H]1Nc1cc(Cl)nc(N)n1	248128753	XVOSBEUNBPSLPA-HRDYMLBCSA-N	254.765	2.949	0	50	CFAA	
CCC(CC)Sc1nnc(-c2cnccn2)n1C	185619697	MCXWTYCWDRMSJN-UHFFFAOYSA-N	263.370	2.553	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)[nH]c2C1	95631025	APOBQALSVCWHDF-UHFFFAOYSA-N	291.273	2.722	0	50	CFAA	in-vitro
COc1cc(C)nc(N2CCC(c3ccc(O)cc3)CC2)n1	170630499	VOYDEPILHALIJS-UHFFFAOYSA-N	299.374	2.883	0	50	CFAA	
CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N	171403938	JVXDDXJVWMXDGP-UHFFFAOYSA-N	278.743	2.952	0	50	CFAA	
COCC(C)(C)NC(=O)Cc1ccccc1C(F)(F)F	171500392	RJDVYJGBCBJPKL-UHFFFAOYSA-N	289.297	2.789	0	50	CFAA	
CO[C@H](C(=O)N1CCC[C@H](Nc2ccccc2)C1)C1CC1	281518681	JAHFKSQPRNWCDD-HOTGVXAUSA-N	288.391	2.515	0	50	CFAA	
CC1CCC(CNC(=O)c2ccc3c(c2)NC(=O)C3)CC1	187697370	FFEPAIWTHNXSGL-UHFFFAOYSA-N	286.375	2.737	0	50	CFAA	
Cc1noc(C)c1CCC(=O)Nc1cc([C@H]2C[C@H]2C)n[nH]1	194565337	TVJGCUZAQGOMLQ-PELKAZGASA-N	288.351	2.709	0	50	CFAA	
CC1C[C@@H]2CC[C@H](C1)N2C(=O)C(=O)c1ccc(F)cc1	664448457	JXZZCTDBFSJQCC-FTNCPSPGSA-N	275.323	2.798	0	50	CFAA	
CCC1=NO[C@H](CN2CC(Oc3c(C)cccc3C)C2)C1	1506415627	FFKPNLVEIFPOAE-HNNXBMFYSA-N	288.391	2.921	0	50	CFAA	
CC(C)[C@H]1NCC12CCN(Cc1ccccc1)CC2	757115596	HCHZOVDFSRMRQR-MRXNPFEDSA-N	258.409	2.897	0	50	CFAA	
c1ccc2sc(CN[C@@]34CCC[C@@H]3NCC4)nc2c1	1616040886	GXRUQMLKNXHBAI-DZGCQCFKSA-N	273.405	2.671	0	50	CFAA	
O=C(O)c1cc(F)cc(Cl)c1Br	162580244	HERZFUAUNIQKTH-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
Cc1c(Br)nnc(Br)c1C	1857784662	WIKPFEXRGBZCSP-UHFFFAOYSA-N	265.936	2.618	0	50	CFAA	
COc1ccc(/C=C/C(=O)n2nc(C)cc2C)cc1	4762777	ZWBLUPPGUZFURK-RMKNXTFCSA-N	256.305	2.862	0	50	CFAA	
CCc1nc(NCCC(=O)O)c2oc3ccccc3c2n1	5150116	SPQSATOXFWIGMU-UHFFFAOYSA-N	285.303	2.825	0	50	CFAA	
CCn1c2ccc(F)cc2c2nnc(SC)nc21	2342850	AEBJGGIAAUHYRA-UHFFFAOYSA-N	262.313	2.860	0	50	CFAA	
Cc1ccc(-c2noc(CN(C)C(=O)c3ccco3)n2)cc1	4943676	QLLZEIVAQPIJAY-UHFFFAOYSA-N	297.314	2.910	0	50	CFAA	
COc1ccc(C)cc1NC(=O)Nc1cc(C)on1	6731365	ZGEIZOORSJYDKI-UHFFFAOYSA-N	261.281	2.944	0	50	CFAA	
Cc1ccc(NC(=O)c2cnn3cccnc23)cc1Cl	5942647	KPMIEWKKVBOCDS-UHFFFAOYSA-N	286.722	2.943	0	50	CFAA	
Cc1cc(CNC(=O)c2cncc(Cl)c2)cnc1C	1857692332	ZMSYEAXWRHHDGV-UHFFFAOYSA-N	275.739	2.677	0	50	CFAA	
CCN1C[C@H](c2nc(Cc3cc(C)ccc3C)no2)CC1=O	225590210	PSYYBYWPFCPXDP-CQSZACIVSA-N	299.374	2.613	0	50	CFAA	
CCn1nncc1CN1C[C@H](C)Oc2c(Cl)cccc21	418007278	GBGQSWHRLXFWFI-JTQLQIEISA-N	292.770	2.739	0	50	CFAA	
Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1	4031760	UOBGWTOQZALQPG-UHFFFAOYSA-N	272.300	2.976	0	50	CFAA	biogenic,in-vitro
C[C@@H]1C[C@@H](C)CN(CCOc2ccc(C=O)cc2)C1	9261285	RAKUMOBFTRTYFN-ZIAGYGMSSA-N	261.365	2.856	0	50	CFAA	in-vitro
CCc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1	11759621	WOGBAJULDSGGRD-UHFFFAOYSA-N	285.225	2.547	0	50	CFAA	in-vitro
CC(C)[C@@H](C)N(C(=O)c1cnc(C2CC2)nc1N)C1CC1	667135355	YPECXEKORZPUPV-SNVBAGLBSA-N	288.395	2.585	0	50	CFAA	
CN(CC[C@H]1COCCO1)Cc1cccc(Cl)c1	1775982610	MEYOJFIHRVNYJY-AWEZNQCLSA-N	269.772	2.577	0	50	CFAA	
C(=C/c1ccccc1)\CN1CCN([C@@H]2CCSC2)CC1	22455842	KPGDSVYIPIXFOR-BBOMDTFKSA-N	288.460	2.823	0	50	CFAA	
CCS[C@H]1CCC[C@@H]1NCC(=O)Nc1ccccc1	253393887	BAALBEJWDMWAIK-KBPBESRZSA-N	278.421	2.889	0	50	CFAA	
Cc1cc(C)c(CN[C@@H](C)CN2CCCCC2)cn1	584887635	ADUHIZLLISURIZ-HNNXBMFYSA-N	261.413	2.662	0	50	CFAA	
Brc1ccc2ncnc(Nc3cn[nH]c3)c2c1	112964434	BTRNMVXIJLJAHK-UHFFFAOYSA-N	290.124	2.859	0	50	CFAA	
CC(=O)CSC(=S)N(C)Cc1cccs1	281119	LJAMDPVDVWIJPJ-UHFFFAOYSA-N	259.421	2.787	0	50	CFAA	
COc1ccc(OC)c(NC(=S)NCC(C)C)c1	307355	BXHFTAGPJYSCNX-UHFFFAOYSA-N	268.382	2.646	0	50	CFAA	
C[C@@H]1Cc2cc(C(=O)Nc3nccs3)ccc2O1	312665	ZRBQZXRFNTYUEY-MRVPVSSYSA-N	260.318	2.719	0	50	CFAA	
COc1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc1	371913	SRKRJBHMYDPMMV-UHFFFAOYSA-N	299.436	2.998	0	50	CFAA	
COc1ccc(-c2nc(C)c(C)c(C)n2)cc1C(=O)O	2356134651	WLEDUVBNYMPIAN-UHFFFAOYSA-N	272.304	2.776	0	50	CFAA	
CC(=O)Nc1cc(C)c(C)cc1I	2519670	FJEUKEMZYFIQFY-UHFFFAOYSA-N	289.116	2.866	0	50	CFAA	
CCCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1	2938207	IWAGGENMGYVFMQ-UHFFFAOYSA-N	290.315	2.742	0	50	CFAA	
COc1ccccc1NC(=O)CN1C[C@@H](C)C[C@@H](C)C1	7811619	ZGDBLSGTBLBMDU-BETUJISGSA-N	276.380	2.612	0	50	CFAA	
Cc1cccc(OCCCC(=O)Nc2nnc(C)s2)c1	9332951	UWQHRSZDLHXCND-UHFFFAOYSA-N	291.376	2.953	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCC(=O)O)CC1	100005502	WCXYTBUDVLMXND-PHIMTYICSA-N	271.357	2.935	0	50	CFAA	
Cc1cnn([C@H](C)C2CC2)c1NC(=O)c1ccncc1	55393006	RIZRNNBETRHZFB-LLVKDONJSA-N	270.336	2.810	0	50	CFAA	
C[C@H]1CN([C@@H](C)Cc2ccccc2F)C[C@@H](C)O1	23279937	RWXSTOGCNVPKTD-RWMBFGLXSA-N	251.345	2.866	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@@H](C)N2CCC[C@@H](C)C2)cc1	102961982	JBXDCVZZZNLFSO-HUUCEWRRSA-N	295.448	2.889	0	50	CFAA	
CC(C)NCCCCCCN1C(=O)c2ccccc2C1=O	22203933	CFKNETRHEDLPLJ-UHFFFAOYSA-N	288.391	2.841	0	50	CFAA	
O=C(NC[C@@H]1CCCN(CC2CC2)C1)C1CCCCC1	67983035	QMIMYVAKGDNFMH-HNNXBMFYSA-N	278.440	2.805	0	50	CFAA	
Cc1nc(NC(=O)[C@@H]2CCCO2)sc1C(F)(F)F	252490846	LCYKZDRCQOKNDR-LURJTMIESA-N	280.271	2.588	0	50	CFAA	
O=C([C@@H](O)Cc1ccccc1)N1CC=C(c2ccccc2)C1	328588317	BRXUNLCSBOOTNF-SFHVURJKSA-N	293.366	2.516	0	50	CFAA	
Cc1nnc(-c2cccc(-c3cncnc3)c2)s1	32582038	VJVAGCLDYGCHBB-UHFFFAOYSA-N	254.318	2.971	0	50	CFAA	
C[C@H]1CN(C=O)c2ccccc2N(Cc2ccccc2)C1=O	268917	PRVBTDXSWASBPB-AWEZNQCLSA-N	294.354	2.832	0	50	CFAA	
O=C(OC1CCOCC1)c1ccccc1Br	253417034	JXLOTYSSVWOXMF-UHFFFAOYSA-N	285.137	2.785	0	50	CFAA	
COC(=O)c1cc(-c2cccs2)n2nc(C)cc2n1	2752037	JBYUACVVHZYDQH-UHFFFAOYSA-N	273.317	2.553	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)NCc1ccc(C)cc1	2761698	MNRQYQMZIUSRFR-UHFFFAOYSA-N	277.755	2.795	0	50	CFAA	
CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1	3883012	HEOGZQYGRHKFOS-QMMMGPOBSA-N	285.369	2.864	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)[C@@H]1CC(c2ccc(F)cc2)=NO1	4102087	XBWJWILMSKPUBI-ABAIWWIYSA-N	290.338	2.720	0	50	CFAA	
CN(Cc1nc(C2CC2)no1)C[C@H]1CCOC(C)(C)C1	215317770	MNQDGWIHAMFDKB-NSHDSACASA-N	279.384	2.584	0	50	CFAA	
O=C(O)CCCN1CCO[C@H](c2ccc(Cl)cc2)C1	71762838	KPTBEAUMGAPYSD-ZDUSSCGKSA-N	283.755	2.578	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](C(=O)O)c3ccccc32)s1	131947581	VYJKRYSQPYSOTH-NSHDSACASA-N	287.340	2.885	0	50	CFAA	
Cc1ccc(C)c(CC(=O)NCc2ccccn2)c1	33359557	MYACFDPZCNNKKT-UHFFFAOYSA-N	254.333	2.557	0	50	CFAA	
CCc1ncnc(N2CC[C@@H](O)c3ccccc3C2)c1F	375890287	MTEBSEKRIBITJQ-CQSZACIVSA-N	287.338	2.622	0	50	CFAA	
CC(=O)c1ccc(C(=O)NCCc2scnc2C)s1	215866994	JVSBSHKCDPUDNL-UHFFFAOYSA-N	294.401	2.688	0	50	CFAA	
C[C@H]1CCN(Cc2ccccc2F)[C@H](C(=O)O)C1	129408972	OEQPANWKLFZADY-GWCFXTLKSA-N	251.301	2.511	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1ccccc1OC(C)C)CC(=O)N2	72119124	RQZUNXSSGPBCSO-CYBMUJFWSA-N	299.374	2.990	0	50	CFAA	
CC(C)N(C)C(=O)NCc1ccc2ccccc2n1	335739596	LKDOHSKGFIEQHA-UHFFFAOYSA-N	257.337	2.785	0	50	CFAA	
CN[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1	133497926	LFYWWBKHYBEJRQ-XEHSLEBBSA-N	278.783	2.564	0	50	CFAA	
CCn1cnnc1CN1C[C@@H](c2ccccc2)C(C)(C)C1	426551790	KVDMVHJXDBFUST-HNNXBMFYSA-N	284.407	2.924	0	50	CFAA	
CC(C)C[C@@H]1CC(=O)N(Cc2cncn2CC(C)C)C1	95522276	LNIXKPQECDDGKZ-CQSZACIVSA-N	277.412	2.934	0	50	CFAA	
C[C@H](CC(=O)O)NC(=O)c1ccc(-c2ccc(F)cc2)o1	237642567	PPOXGEMZOAABHV-SECBINFHSA-N	291.278	2.679	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)N(C)Cc1ccsc1	95503337	MPHJDRBHDUBOGW-UHFFFAOYSA-N	278.381	2.762	0	50	CFAA	
COC(=O)c1ccnc2ccc(Br)cc12	259742333	YNDPCHFVVPZFME-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
c1cc(N[C@@H]2[C@@H]3CCO[C@H]3C23CCC3)c2c(c1)OCCO2	253370736	VGNFBMSHJRYNMJ-IUIKQTSFSA-N	287.359	2.827	0	50	CFAA	
COc1cccc2c1CCN(C(=O)c1scnc1C)C2	182737263	XQZRWVCMFQAEDJ-UHFFFAOYSA-N	288.372	2.659	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC(OC(C)C)CC1	542363581	UFEQQNKHCGSLCV-LLVKDONJSA-N	293.411	2.546	0	50	CFAA	
O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3	256056001	DLYUQMMRRRQYAE-UHFFFAOYSA-N	283.886	2.559	0	50	CFAA	in-vitro
C[C@@H]1CCCc2ccccc2[C@H]1NC(=O)c1cc[nH]c(=O)c1	185021410	GRRNYDNLVGOEQF-PXAZEXFGSA-N	296.370	2.818	0	50	CFAA	
COc1cc(CN(C)C)c(OC)cc1Br	575444424	AAPPLJBOAYSLSV-UHFFFAOYSA-N	274.158	2.528	0	50	CFAA	
CCc1cnc(C(=O)NCc2ccc(F)cc2)s1	680337214	RQZLQKRNRVOGMG-UHFFFAOYSA-N	264.325	2.775	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)CC12CC2	953109448	WKXDXUNHYYMETQ-SNVBAGLBSA-N	269.341	2.641	0	50	CFAA	
CCc1nccn1CCC(=O)N1CCC[C@H]1c1cccnc1	952969387	STQGSJFLAZGDLN-HNNXBMFYSA-N	298.390	2.594	0	50	CFAA	
C1CCN(C[C@@H]2CCCN2C[C@H]2CCCCO2)CC1	247903114	JDBPKYNBHDYTNL-JKSUJKDBSA-N	266.429	2.506	0	50	CFAA	
COC(=O)c1c(F)ccc(Br)c1F	75852215	FDVRSJQCIUFAKY-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
C[C@H]1CN(C(=O)c2ccc3ccccc3c2O)CCC1=O	168832373	POKSCDPIQMYPMU-NSHDSACASA-N	283.327	2.597	0	50	CFAA	
CN([C@@H]1C=CCCC1)[C@@H](CC(N)=O)c1ccccc1	280246317	BFOLBTPTFZXOJN-CABCVRRESA-N	258.365	2.644	0	50	CFAA	
O=C(N[C@H](CC1CCCCC1)C(=O)O)[C@@H]1CC[C@@H]2C[C@@H]2C1	403317364	GBOUVJWUMDPCOF-KBUPBQIOSA-N	293.407	2.962	0	50	CFAA	
Cc1nn(C)cc1[C@@H](C)Nc1ccc(Cl)cn1	189600247	BWWQRIILBYIHOM-MRVPVSSYSA-N	250.733	2.950	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)N3CCC4(CCN4)CC3)cc2c1C	565149683	YLNDBSUOGJGIJB-UHFFFAOYSA-N	297.402	2.753	0	50	CFAA	
CC(C)c1cccc(NC(=S)N2CCO[C@@H]3C[C@@H]32)c1	793266507	AYMBBXAENJLPPX-UONOGXRCSA-N	276.405	2.980	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1cc(O)ccc1N	1506426353	HBIGHLDCNLFZFJ-HNNXBMFYSA-N	285.347	2.593	0	50	CFAA	
Cc1cc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)on1	1704339895	PPHJOIRNCSYJLX-NMWPEEMBSA-N	277.412	2.534	0	50	CFAA	
O[C@H]1CCCN(c2ccnc3c(Cl)cccc23)C1	334322118	INGXATODBIGMIA-JTQLQIEISA-N	262.740	2.849	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)c1cc(O)nc3cc(F)ccc13)C2	1772804197	JFHPQMSDDWUMJD-ABKXIKBNSA-N	286.306	2.562	0	50	CFAA	
CC(C)CCN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21	12296695	XLZJXRBSSGXJFT-HNNXBMFYSA-N	286.375	2.684	0	50	CFAA	biogenic
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(F)c2)C1	12622630	KJIWLLLZHSYRNS-AOOOYVTPSA-N	289.347	2.631	0	50	CFAA	
C[C@H]1CN(C(=S)c2ccc(N(C)C)cc2)C[C@@H](C)O1	13547725	RIBGTDMPTJPQHV-TXEJJXNPSA-N	278.421	2.537	0	50	CFAA	
CCc1ccc(OC/C=C/CN2CCOCC2)cc1	16622983	RLOHTNIXQGFKAN-ONEGZZNKSA-N	261.365	2.516	0	50	CFAA	
Cc1ccc(OCCn2c(=N)n(C)c3ccccc32)cc1	19900286	VASOPAABWOCVTM-UHFFFAOYSA-N	281.359	2.847	0	50	CFAA	
COc1cccc(-n2c(S)nnc2-c2ccco2)c1	2911299	XWRQPQUWMSZLMI-UHFFFAOYSA-N	273.317	2.825	0	50	CFAA	
O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccncc1	6730659	XOKZMZRZTWSNKA-UHFFFAOYSA-N	295.342	2.570	0	50	CFAA	
CCCc1nnc2sc(Cc3ccc(OC)cc3)nn12	6745236	LMHXESPSVNWVBN-UHFFFAOYSA-N	288.376	2.738	0	50	CFAA	
CCCO[C@@H]1CCCN(c2ncnc3ccc(C)nc23)C1	1857678052	AQQSKHBKFHTJJV-CYBMUJFWSA-N	286.379	2.729	0	50	CFAA	
Cc1nc2ccccn2c1-c1nnc2n1CCS[C@H]2C	1857685332	RSIOFWZBATWUFM-JTQLQIEISA-N	285.376	2.709	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)c2cc(OC)ccn2)C1	116024677	IVECJIMUQDKPHO-ZDUSSCGKSA-N	294.420	2.838	0	50	CFAA	
Cc1cc(C(=O)NCC(=O)O)sc1-c1ccc(F)cc1	237581617	AWDYAQZLLSKISC-UHFFFAOYSA-N	293.319	2.677	0	50	CFAA	
O=C(O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O	169596	QEVYEOVHIKEWCV-UHFFFAOYSA-N	297.232	2.614	0	50	CFAA	in-vitro
Cc1ccc2c(c1)CCN(C(=O)NCc1ncccc1F)C2	682876243	CIRUOJZNFOVSSC-UHFFFAOYSA-N	299.349	2.797	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CC[C@H]2[C@@H](C1)C2(F)F	1668366870	ZGCQSDXKGFHXAL-DTWKUNHWSA-N	287.697	2.854	0	50	CFAA	
Cc1ccc(OCCN(C)C[C@H]2CCCOC2)cc1	107695560	IFNLMQBBIBIFOP-OAHLLOKOSA-N	263.381	2.732	0	50	CFAA	
O=S(=O)(c1ccc(N2CCCCC2)cc1)C(F)(F)F	465422	QOBZVDJCQQHKLT-UHFFFAOYSA-N	293.310	2.970	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C	31634	FXWNJDJTPFUZHO-UHFFFAOYSA-N	283.327	2.962	0	50	CFAA	
COc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)O)O2	57641	MNBMVDGIDVXTOF-HNNXBMFYSA-N	264.321	2.789	0	50	CFAA	biogenic
Cc1nn[nH]c1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1	2325767773	ZGULWMPBXONCEY-YJNKXOJESA-N	296.374	2.882	0	50	CFAA	
C[C@H](Oc1ccccc1)c1nnnn1Cc1cccs1	2325822089	CLPQWSLFSHCPEU-NSHDSACASA-N	286.360	2.923	0	50	CFAA	
Cc1ccc2ncc(CN3CCC[C@H]3c3nc[nH]n3)cc2c1	931142071	KKEAGMZJFYEKJU-INIZCTEOSA-N	293.374	2.998	0	50	CFAA	
COc1ccc(OC)c(NC(=O)Cc2cccs2)c1	30803	CHNWVENRMYNFAF-UHFFFAOYSA-N	277.345	2.947	0	50	CFAA	
Cc1cc(NCc2cn(C)nc2C(C)C)ccc1C(N)=O	225498545	XZMDMIJUKSMMJO-UHFFFAOYSA-N	286.379	2.563	0	50	CFAA	
COc1cccc(C(=O)O)c1OCc1ccccc1	575347	YLYLDKOXGOLUGR-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	
Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1C	2339939	HDPFRGSCSFYTGD-UHFFFAOYSA-N	254.289	2.655	0	50	CFAA	
CCc1ccnc(N(Cc2ccccc2)S(C)(=O)=O)c1	2356136606	AXPSKXGMNUTHNS-UHFFFAOYSA-N	290.388	2.610	0	50	CFAA	
COc1cc(I)ccc1Cl	2567838	JFOAEMJHYWJFHL-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc(C(=O)O)c2)c(CO)c1	2356155386	FFMCEPRFWGXVBP-UHFFFAOYSA-N	285.343	2.606	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc(O)c2)c(CO)c1	2356157256	HPVBLMWWFFXAED-UHFFFAOYSA-N	257.333	2.613	0	50	CFAA	
CCN(CC)CCNC(=O)Nc1ccc(Cl)cc1	3159691	IAOZLOOPIDRZIG-UHFFFAOYSA-N	269.776	2.803	0	50	CFAA	
O=C(COc1ccc2c(c1)CCC2)Nc1cccnc1	3387881	NYBYUZJZEDDPHY-UHFFFAOYSA-N	268.316	2.588	0	50	CFAA	
Cc1cccc(NC(=O)N2CCN(Cc3ccco3)CC2)c1	6728713	MKUVMRXBWOIUJS-UHFFFAOYSA-N	299.374	2.938	0	50	CFAA	
O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)c1cccnc1	10469447	HFWBVGSEFYALNX-INIZCTEOSA-N	298.342	2.892	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1	8112936	HGYAGYIWLPWGPF-CYBMUJFWSA-N	283.327	2.885	0	50	CFAA	
CC(=O)c1cnc(N2CCc3ccccc3C2)nc1C	9225530	MTIWFZHRCVKVIL-UHFFFAOYSA-N	267.332	2.550	0	50	CFAA	
Brc1ccc(CCCN2CCOCC2)cc1	113810842	YBXJERIHXIDLHI-UHFFFAOYSA-N	284.197	2.714	0	50	CFAA	
O=C(CCN1CCOCC1)c1csc2ccccc12	25666608	BNQONYIUNLROJE-UHFFFAOYSA-N	275.373	2.806	0	50	CFAA	
CC(C)Oc1ccc([C@@H](C)NC(=O)N2CC(F)C2)cc1	345381407	YGPLZIJFLRYEGQ-LLVKDONJSA-N	280.343	2.898	0	50	CFAA	
CCOC(=O)c1cncc(-c2ccc3c(c2)OCCO3)c1	67695925	GJIYCWJNBZFSSX-UHFFFAOYSA-N	285.299	2.697	0	50	CFAA	
COc1ccccc1CN(C)[C@@H]1CCN(C(C)(C)C)C1=O	424115763	VUMWWTXFZHKXLK-CQSZACIVSA-N	290.407	2.526	0	50	CFAA	
COc1ccncc1NC(=O)CCO[C@H](C)CC(C)C	129600095	FWUYRYDKHRXAMR-GFCCVEGCSA-N	280.368	2.870	0	50	CFAA	
Cc1cccc(OC[C@@H](O)CNCCc2ccccc2)c1	32131626	TVEJWFVHZHIXAX-KRWDZBQOSA-N	285.387	2.567	0	50	CFAA	
O=S(=O)(/C=C/N1CCCCC1)Cc1ccccc1	71785275	DFSIBCZPSVYDNV-VAWYXSNFSA-N	265.378	2.559	0	50	CFAA	
C[C@H]1CC2(CCC2)CN1[C@H]1CCN(C(C)(C)C)C1=O	335111125	MMLWCZOQTCOELB-STQMWFEESA-N	264.413	2.650	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@H](O)C(F)(F)F)C1	71790101	UOFLGLUGVISRSF-BDAKNGLRSA-N	283.290	2.557	0	50	CFAA	
CCCc1nc(N2CCO[C@@H](c3ccc(F)cc3)C2)no1	71439556	GXZKYCYHWJEFOY-CYBMUJFWSA-N	291.326	2.739	0	50	CFAA	
CCN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1	71746485	SAISRPOALMAIFK-MRXNPFEDSA-N	292.398	2.905	0	50	CFAA	
CCCCN1CCC[C@H](Cn2cc(CCC)nn2)C1	48112454	KPJDIXADNBWCHK-AWEZNQCLSA-N	264.417	2.743	0	50	CFAA	
CSc1ccc(NC(=O)NCC(=O)OC(C)(C)C)cc1	175135315	PNGCCBQREAPEGX-UHFFFAOYSA-N	296.392	2.872	0	50	CFAA	
CC[C@H](NC(=O)/C=C/c1ccccc1)c1ccnn1C	222802436	DOPLUXDVHGEIAQ-HBWSCVEGSA-N	269.348	2.701	0	50	CFAA	
O=C(NCCc1nc2ccccc2o1)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21	426597481	ZMFMOBFCGJRRDW-UEXPRFDQSA-N	296.370	2.779	0	50	CFAA	
Cc1ccccc1CNC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	139066030	ZPFMAWFCJKIGAS-QAQJPARQSA-N	299.414	2.943	0	50	CFAA	
C[C@@H]1C[C@H]1c1ccc(CN(C(=O)c2cn(C)cn2)C2CC2)o1	178197966	LMEYKLFVILROFB-BXUZGUMPSA-N	299.374	2.941	0	50	CFAA	
Cc1cc(C(=O)N(C)Cc2ccno2)c2ccc(F)cc2n1	82116292	IEHSBYOHPNVJSB-UHFFFAOYSA-N	299.305	2.943	0	50	CFAA	
COc1ccc(C2=C(O)[C@H](C(C)C)OC2=O)cc1OC	221531086	PZUGYKKUKYZMMF-AWEZNQCLSA-N	278.304	2.554	0	50	CFAA	
Cc1n[nH]c(CN(C)[C@@H](C)c2ccon2)c1Cl	97578812	LDEPHAGIKWGBRR-QMMMGPOBSA-N	254.721	2.553	0	50	CFAA	
CSCCC(=O)N1CCC[C@](CO)(CC=C(C)C)C1	91793940	OYODQLGUJSDGBE-HNNXBMFYSA-N	285.453	2.697	0	50	CFAA	
COC(=O)c1cncc(-c2ccc(F)c(OC)c2)c1	97757199	QKKAVPGSAWHSPV-UHFFFAOYSA-N	261.252	2.683	0	50	CFAA	
CCCCn1nc(-c2ccncc2)nc1[C@H](O)C(C)C	96152362	HUWZREFIRCSHOV-CYBMUJFWSA-N	274.368	2.830	0	50	CFAA	
O=C(NCc1ccccn1)c1c[nH]nc1-c1cccc(F)c1	91518615	CVCHUXPISORHPY-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
CC(C)c1nc(N2CCCC3(CCNCC3)CC2)no1	534642218	UQGBHXXCKBLONQ-UHFFFAOYSA-N	278.400	2.553	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@@H](c2nccn2C)C(C)C)on1	534634239	IQSSYYMPZNXXNQ-CYBMUJFWSA-N	290.367	2.659	0	50	CFAA	
Nc1nc2ccc(C(F)(F)C(F)(F)F)cc2[nH]1	725343470	ADDZAUMCNGTEPR-UHFFFAOYSA-N	251.158	2.799	0	50	CFAA	
CCCCc1nc([C@H](O)COc2ccccc2C)n[nH]1	822886088	KSLGYIMOIFJXLV-GFCCVEGCSA-N	275.352	2.568	0	50	CFAA	
Cc1ccc(NC(C)(C)C(=O)N2CCC[C@H](O)CC2)cc1	584898873	PCNSADNXULGPLX-HNNXBMFYSA-N	290.407	2.559	0	50	CFAA	
CCn1nc(C)c([C@@H](C)NC(=O)c2oc(C)nc2C)c1C	584884940	WFMHDHSWOIXYJX-MRVPVSSYSA-N	290.367	2.616	0	50	CFAA	
Cc1cc(F)ccc1-c1nccn1[C@@H]1CCN(C)C1	1857731537	JSDDCUDESXZUNQ-CYBMUJFWSA-N	259.328	2.874	0	50	CFAA	
CC1(c2ccccc2C(=O)N2CC[C@H]3[C@H](C(=O)O)[C@@H]3C2)CC1	1551439447	PQEILQVKYGGQDC-KYOSRNDESA-N	299.370	2.531	0	50	CFAA	
Cc1nnc(N2C[C@H]3C[C@@H]3C2)cc1-c1ccccc1	1875299268	FWAMGJPPYCEKCZ-ZIAGYGMSSA-N	251.333	2.908	0	50	CFAA	
Cc1[nH]nc(CNc2cc([C@@H]3CCOC3)ccn2)c1C	1875293388	OCZQIQQSDYHKAZ-CYBMUJFWSA-N	272.352	2.538	0	50	CFAA	
CN1CCC(N(C)C[C@H]2CCN(c3ccccc3)C2)CC1	952973715	PAYBUJDVYQKALR-MRXNPFEDSA-N	287.451	2.539	0	50	CFAA	
CC(C)N(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCO1	270697840	YPLYGAZVRMXENZ-AWEZNQCLSA-N	265.328	2.742	0	50	CFAA	
Cc1nc2ccccc2n1CCNC(=O)OC(C)(C)C	82609442	WQHYTDHKARMPNA-UHFFFAOYSA-N	275.352	2.869	0	50	CFAA	in-vitro
CCC(CC)CS(=O)(=O)N[C@@H]1CC[C@H](SC)C1	170642490	DDSWIRRYZNBLOV-NEPJUHHUSA-N	279.471	2.626	0	50	CFAA	
CNc1nc(C)cc(C(=O)N(C)[C@H]2CCc3ccccc32)n1	280819300	RNJUZVZQKRUZLR-HNNXBMFYSA-N	296.374	2.586	0	50	CFAA	
COCCc1ccccc1NC(=O)NC1CCCC1	189559092	OTIVHCCQGPYDRB-UHFFFAOYSA-N	262.353	2.940	0	50	CFAA	
Cc1nc(-c2ccccc2)[nH]c1C(=O)N1CCOCC[C@H]1C	775594925	BPMTULDLWYNTAO-GFCCVEGCSA-N	299.374	2.636	0	50	CFAA	
CCN(C)C[C@@H](C)C(=O)Nc1nc2c(F)cccc2s1	1506418419	RNAIVVLIDWKMLR-SECBINFHSA-N	295.383	2.962	0	50	CFAA	
COC[C@@H]1CCN1C(=O)c1ccc(OC(C)C)cc1Cl	457833886	YYVGILBEMGKGEP-NSHDSACASA-N	297.782	2.988	0	50	CFAA	
CC(C)C[C@H]1CN2CCc3cc(O)c(O)cc3[C@@H]2CC1=O	142430461	HKXSWCIZVQFEQQ-JSGCOSHPSA-N	289.375	2.632	0	50	CFAA	in-vitro
CC[C@@H]1CCc2nnc(-c3oc(C)nc3C)n2CC1	1772807409	VHDYUHGQOWDLLN-LLVKDONJSA-N	260.341	2.912	0	50	CFAA	
O=C(c1cccnc1Cl)N1CCc2ccccc21	5685389	LHVUHRTVMUBVEH-UHFFFAOYSA-N	258.708	2.938	0	50	CFAA	
Cc1cccc(C)c1/N=C1/N=C(O)[C@H](CC(=O)O)S1	5932116	SSBQZEULFWYSME-VIFPVBQESA-N	278.333	2.838	0	50	CFAA	
CCS(=O)(=O)N1CCC[C@@H](CCc2ccccc2)C1	11840491	YLHMJPWLZZMUBY-HNNXBMFYSA-N	281.421	2.681	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccsc2)cc1	13698065	SNSOHZVTGBIFRT-UHFFFAOYSA-N	261.346	2.616	0	50	CFAA	
COC(=O)c1cc(Br)cc2[nH]ccc12	14909869	KPFSQBKJYHWFME-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	
CCc1onc(-c2cncc(Br)c2)c1C(=O)O	166722979	XDABEUXZWYBJIU-UHFFFAOYSA-N	297.108	2.760	0	50	CFAA	
O=C(NC[C@H]1CCOCO1)c1cc2c(s1)CCCCC2	151784283	XYCODERRRJRIMB-GFCCVEGCSA-N	295.404	2.510	0	50	CFAA	
CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)cc1	2873894	QEXMAYMATHBQRP-UHFFFAOYSA-N	269.300	2.793	0	50	CFAA	
Cc1ccnc(NS(=O)(=O)c2cc(C)ccc2C)c1	6700147	RRNXSXDVFIGONA-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
O=C(c1cccn1C(F)F)N1CCC2(CCCO2)CC1	1857687449	RKRRINXKQQOVFW-UHFFFAOYSA-N	284.306	2.668	0	50	CFAA	
CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F	205755689	LEHSDCUTLMLWLW-UHFFFAOYSA-N	287.298	2.528	0	50	CFAA	
CCN(CC)CCOc1ccc(Cl)cc1C(=O)O	2529344	CZSLIPNNKXBKEG-UHFFFAOYSA-N	271.744	2.759	0	50	CFAA	
O=C(Nc1ccn(-c2ncccc2F)n1)[C@@H]1CC12CCC2	677640561	KXCBLGZIBLEZJD-JTQLQIEISA-N	286.310	2.535	0	50	CFAA	
CCOC(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	21981487	ZEVFPIITLLXQFI-NSHDSACASA-N	271.357	2.587	0	50	CFAA	in-vitro
O=C(c1ccccc1Cl)N1CCCC[C@H]1c1nc[nH]n1	181194529	ZWCPXVCANYTPJG-LBPRGKRZSA-N	290.754	2.826	0	50	CFAA	
Cn1nnnc1-c1cccc(NC2CC3(CCC3)C2)c1	333616965	OZVCPYZEKIRVBT-UHFFFAOYSA-N	269.352	2.622	0	50	CFAA	
CC(C)[C@]1(C(=O)O)C[C@@H]1C(=O)Nc1cncc2ccccc12	899775940	PWVKTQTUJOCVJF-CXAGYDPISA-N	298.342	2.920	0	50	CFAA	
COC(=O)c1ccc(CSC2=NCCS2)cc1	85389	LGQKIMQROHFJGL-UHFFFAOYSA-N	267.375	2.809	0	50	CFAA	
c1coc(-c2nc(-c3ccc4c(c3)OCO4)no2)c1	4744860	WQLGNTCNURQYES-UHFFFAOYSA-N	256.217	2.725	0	50	CFAA	
CCc1c[nH]c2ncc(-c3cn4c(n3)COCC4)cc12	2325777819	ICFADTLHNROPIL-UHFFFAOYSA-N	268.320	2.519	0	50	CFAA	
CCOc1ccc(-c2cn(-c3cccc(F)n3)nn2)cc1	2325818173	CFDKTMLMJXSLAZ-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
Cc1ccn(-c2ccc(NC(=O)N3CCCC3)cc2)n1	225485389	RYFAEOAEYKHIGG-UHFFFAOYSA-N	270.336	2.808	0	50	CFAA	
O=C1c2ccccc2C(=O)N1COC1CCCCC1	192445	TVXSIGXFQJVHJX-UHFFFAOYSA-N	259.305	2.589	0	50	CFAA	
COc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1	206896	GFHIMHLLQNLTFQ-OAHLLOKOSA-N	255.273	2.516	0	50	CFAA	biogenic
CC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	293525	PZIFIOGAKYDXKM-GFCCVEGCSA-N	253.367	2.640	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2C(=O)O)cc1	294280	XTTYEBLAICLDJE-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H](C)C[C@H]2COCCO2)c1	987381	WZSPYEZUZXMTCD-KGLIPLIRSA-N	277.364	2.684	0	50	CFAA	
Brc1ccccc1Nc1[nH]cnc2nncc1-2	2479277	JCMMSQAIBPFCFL-UHFFFAOYSA-N	290.124	2.811	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](N[C@H]2CCCOC2)CC1	133830470	OESHBXMNIXVRJJ-KBPBESRZSA-N	298.427	2.545	0	50	CFAA	
N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)O	4787119	SHOGZCIBPYFZRP-AWEZNQCLSA-N	287.384	2.921	0	50	CFAA	
OCCNCc1ccc(-c2ccc(Br)cc2)o1	4942898	QAVVTQGPSPWTKA-UHFFFAOYSA-N	296.164	2.791	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N[C@@H](C)[C@@H]2CCCO2)c1C	6728547	GDAOUVTUPDVXKY-LZWOXQAQSA-N	291.391	2.754	0	50	CFAA	
COc1ccccc1NC(=O)CN(C)C1CCCCC1	7786592	LXNXOXYZQJXFBS-UHFFFAOYSA-N	276.380	2.898	0	50	CFAA	
COC(C)(C)C[C@H](C)NCCc1nc(C)cs1	63132587	RTHPPZSKFZJBCB-JTQLQIEISA-N	256.415	2.787	0	50	CFAA	
CC(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1	67855047	QZMQEYMRMNVRCU-UHFFFAOYSA-N	269.300	2.688	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCN1C(=O)[C@@H](O)c1ccccc1	120245687	SDELJXNJEKZDHQ-IRXDYDNUSA-N	298.386	2.812	0	50	CFAA	
CCN(CC)C(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C	35257848	GPIYNIIGEQRUFX-LLVKDONJSA-N	284.359	2.601	0	50	CFAA	
COc1ccc(OCCCN2CCCc3n[nH]cc32)cc1	328595932	KUIGETCMXJADKL-UHFFFAOYSA-N	287.363	2.640	0	50	CFAA	
Cn1cnnc1-c1ccc(NCc2cccs2)nc1	124014836	JENZSCHZNTYJSY-UHFFFAOYSA-N	271.349	2.551	0	50	CFAA	
CC[C@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C	35257836	GTISBXSZHGBTCD-WDEREUQCSA-N	284.359	2.647	0	50	CFAA	
CC(C)(C)c1ncn(CC(=O)NCCC2CCCCC2)n1	331235203	DYZUIZBFRPVXJH-UHFFFAOYSA-N	292.427	2.662	0	50	CFAA	
O=C(c1ccc2c(c1)CNC2)N1CCC[C@@H]1c1cccnc1	262111188	JUQUHLRNIRGPRH-QGZVFWFLSA-N	293.370	2.662	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CC[C@@H]1Cc1ccccc1	335758998	LSJSVZYUXSZVOH-CQSZACIVSA-N	254.333	2.780	0	50	CFAA	
C[C@@H](CC1CCCC1)C(=O)N[C@@H]1CCc2cncn2C1	606442678	ZEOMKWTZESNADR-GXTWGEPZSA-N	275.396	2.531	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1C[C@H]1OCCc2ccccc21	71749414	YZTVPMOVRXHRAR-OAHLLOKOSA-N	294.358	2.896	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1OCC(=O)N[C@H](C)C(C)(C)CN(C)C	241776794	RSQLURIBEIQBKP-KFWWJZLASA-N	298.471	2.674	0	50	CFAA	
COC(=O)c1cc(C(C)C)n2nc(C(F)(F)F)cc2n1	223252901	SODCOTWHIXBHRS-UHFFFAOYSA-N	287.241	2.658	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C(=O)OC(C)(C)C)CC=CC1	45074636	CDPAAIMSAXXWQH-UHFFFAOYSA-N	283.368	2.942	0	50	CFAA	
CC(C)[C@H]1CCO[C@H]1C(=O)N1CCc2c(F)cccc21	289748630	HNLAMRVCNCBWNL-IAQYHMDHSA-N	277.339	2.776	0	50	CFAA	
Cc1ccc(F)cc1[C@H](C(=O)O)N(C)CC1CCOCC1	95374652	MTHOGAJGRDMBLR-OAHLLOKOSA-N	295.354	2.618	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@](C)(N)C2CC2)C1	299750492	NOQLSNKRQQMYNW-HBUWYVDXSA-N	286.419	2.827	0	50	CFAA	
c1cncc(-n2nc(-c3ccco3)nc2[C@H]2CCCO2)c1	820420198	LDKGZRJXCXBFNZ-CYBMUJFWSA-N	282.303	2.774	0	50	CFAA	
CN(Cc1cc(CN2CCCC2)cs1)CC1(C)COC1	823683749	KUMQFANCJAJQTD-UHFFFAOYSA-N	294.464	2.812	0	50	CFAA	
CCCc1cc(CNC(=O)[C@@H]2CCc3ccccc32)on1	584903164	JWGZKSFJLHLNTG-MRXNPFEDSA-N	284.359	2.973	0	50	CFAA	
CC(C)(C)n1cc(-c2ccn3cc(C(=O)O)nc3c2)cn1	901070620	SIWZEJAWEWYERX-UHFFFAOYSA-N	284.319	2.651	0	50	CFAA	
c1ccc2c(c1)CC(N1CCC[C@@H](c3ncc[nH]3)C1)C2	670439683	PIFLWDRUDVBTGW-OAHLLOKOSA-N	267.376	2.757	0	50	CFAA	
CC(C)c1cc(N2Cc3cnn(C)c3C2)nc(C(C)C)n1	585132748	SAWTWTJZHJPXQJ-UHFFFAOYSA-N	285.395	2.977	0	50	CFAA	
C[C@H]1CN(Cc2ccc(F)cn2)CCN1C1CCCC1	952884051	SJWUOJXMIABZAR-ZDUSSCGKSA-N	277.387	2.669	0	50	CFAA	
Cc1cc(NC(=O)c2ccccc2-n2cccn2)nc(C)n1	1531936233	BABQYEQXIQQDDU-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1(C)COC1	272741526	HLBJHUYUURUFTG-UHFFFAOYSA-N	287.281	2.700	0	50	CFAA	
Cc1ccnc(N2CCC[C@@H](c3cnn(C)c3)C2)c1	685906156	QYKPNIQLMOVCGY-CYBMUJFWSA-N	256.353	2.508	0	50	CFAA	
Cn1cnnc1[C@H]1CCCN1c1nc2ccccc2s1	301968250	PITLKJJSVSIRQY-LLVKDONJSA-N	285.376	2.766	0	50	CFAA	
Cc1[nH]ncc1C(=O)N1CCC[C@@]2(CC=CCC2)C1	172231869	IGJGLICPTYGEKI-HNNXBMFYSA-N	259.353	2.681	0	50	CFAA	
CC[C@H]1CCCCCN1C[C@@H](O)CCOC(C)C	221933946	VZECPGIGXOOZLN-GJZGRUSLSA-N	257.418	2.817	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cn(C)cn2)c2cccc(Cl)c2O1	194981923	ZCRXRZOPFFACJY-SECBINFHSA-N	291.738	2.501	0	50	CFAA	
O=C(NC1CC1)[C@@H]1CCC[C@H](NC[C@@H]2CC=CCC2)C1	195545016	ZHQPKEDKFNJVMT-FMKPAKJESA-N	276.424	2.770	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)N[C@H](C)c2cccc(C)c2)C1	661300890	WRSGLVGCDFVIKV-BPLDGKMQSA-N	276.380	2.923	0	50	CFAA	
COc1cc(C(=O)O)cc(Br)c1Cl	575625626	YFFRDMLPBOPNGJ-UHFFFAOYSA-N	265.490	2.809	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cnc(-c3ccccc3)o2)[C@H](C)CN1C	585135642	ULGOSXJNQVVMQY-CHWSQXEVSA-N	299.374	2.506	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2cccn2C2CC2)c1CC	1506428898	RJNMCRTWFMLJPZ-UHFFFAOYSA-N	286.379	2.934	0	50	CFAA	
CO[C@H](C)c1nnc(NC(=O)c2cc(C)oc2C)s1	1529168116	XUWZBSHELUJMNL-MRVPVSSYSA-N	281.337	2.708	0	50	CFAA	
CN(CCN1CCCCCC1)C1CSCCSC1	1506416689	XYAZODQBZQPACC-UHFFFAOYSA-N	288.526	2.643	0	50	CFAA	
CC[C@@](C)(NCCCC(=O)O)c1nc(C)cs1	126751419	YNWMRCXGQIUNRS-GFCCVEGCSA-N	256.371	2.531	0	50	CFAA	
C[C@H](NC(=O)C1(N)CC1)c1cccc(Cl)c1Cl	237547990	MQCROKHAPZKYGI-ZETCQYMHSA-N	273.163	2.662	0	50	CFAA	
CCc1noc(C)c1CN1CCC[C@@](CO)(C(C)C)C1	339699605	BIVDHFFIJFDHBJ-MRXNPFEDSA-N	280.412	2.776	0	50	CFAA	
Clc1cnc(NCCCO[C@@H]2CCOC2)c(Cl)c1	252494102	NKXWKILYZNHJRG-SNVBAGLBSA-N	291.178	2.996	0	50	CFAA	
O=C(Nc1cc(-c2cccs2)on1)N1CCCOCC1	1615056489	ZDRQKNAVUQDALY-UHFFFAOYSA-N	293.348	2.657	0	50	CFAA	
COCC(=O)N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl	390835421	NIULMSFDJZZNBI-GXSJLCMTSA-N	274.147	2.612	0	50	CFAA	
CC(C)(Nc1ccnn1Cc1ccc(Cl)cc1)C(=O)O	5283843	PNPFGWLRBUNXBD-UHFFFAOYSA-N	293.754	2.860	0	50	CFAA	
COc1ccccc1/C=C/CNCc1cccnc1N(C)C	12027548	NIWXWZDYLKJSDZ-RMKNXTFCSA-N	297.402	2.959	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccccc1C(=O)OC	13327176	CUERPZLYZFLMHO-UHFFFAOYSA-N	288.303	2.584	0	50	CFAA	
Nc1cc(Br)c(Cl)c(Cl)c1N	165864131	WLCHNYPULPOWDX-UHFFFAOYSA-N	255.930	2.920	0	50	CFAA	
COc1ccc(CCNC(=O)[C@H](OC)c2ccccc2)cc1	5123773	BOFWXYKFWVCGKK-QGZVFWFLSA-N	299.370	2.742	0	50	CFAA	
CCCc1cnc(C)nc1-c1cccc2nc(O)[nH]c12	1857724987	IBVMRICXPVTCAJ-UHFFFAOYSA-N	268.320	2.986	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1Cc2ccc(Cl)cc2C1	334709683	TWXKSOUCEPUDDX-UHFFFAOYSA-N	289.766	2.765	0	50	CFAA	
COC(=O)c1cc(C(=O)N2C[C@H](C(C)C)[C@H]2C(C)C)c[nH]1	456347050	RPMWUFNWUXERLU-TZMCWYRMSA-N	292.379	2.554	0	50	CFAA	
Cc1cc([C@H](C)NCC2(N)C3CC4CC(C3)CC2C4)no1	582958902	DRGYXFUSPVFBPO-PQJKGVAHSA-N	289.423	2.787	0	50	CFAA	
CCCCn1nccc1NC(=O)NCc1c(C)noc1C	158817933	GUQCYGXGRBQNNX-UHFFFAOYSA-N	291.355	2.610	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(c3ncc(C(F)(F)F)cc3Cl)C[C@@H]21	1772701030	GZPCWLROFYYNRD-KDILMLJESA-N	292.688	2.571	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	29744	VVFCDDRLLQUPDV-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccsc1	349102467	AMVAYXUZLPWDKX-UHFFFAOYSA-N	297.357	2.556	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CCCC[C@@H]2CC(=O)O)s1	630158464	RRSGFYHTKCHKHA-LLVKDONJSA-N	281.377	2.834	0	50	CFAA	
Cc1cccc(N2CCN(CC[C@@H]3CCOC3)CC2)c1	437580753	NXIUFMUDSBAZLQ-MRXNPFEDSA-N	274.408	2.544	0	50	CFAA	
CCOC(=O)c1cncn1-c1cccc(Cl)c1	259260348	FOLVGGHJSUSOLY-UHFFFAOYSA-N	250.685	2.702	0	50	CFAA	
Cc1n[nH]c(C)c1CNc1c(F)c(F)nc(F)c1F	718261062	ZYZKYYILPYKMIQ-UHFFFAOYSA-N	274.221	2.590	0	50	CFAA	
FC1(F)CCC(CN[C@H]2CCOC23CCOCC3)CC1	926368144	YCBFHKUQYNJVBI-ZDUSSCGKSA-N	289.366	2.740	0	50	CFAA	
COc1ccc(OC)c([C@@H]2NC(=O)c3ccccc3N2)c1	113976	YPOYKSUHSTWRFF-HNNXBMFYSA-N	284.315	2.558	0	50	CFAA	
Cn1ccnc1SCC(=O)Nc1cc2ccccc2cn1	2100540781	PHTQJVHHEVDYNK-UHFFFAOYSA-N	298.371	2.699	0	50	CFAA	
O=C(OC1CCCC1)c1cc([C@@H](O)C(F)(F)F)ccn1	2325798562	AMLASWVKUNSFJV-LLVKDONJSA-N	289.253	2.777	0	50	CFAA	
O=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1Cc1cccc2ncccc12	902007908	METQLPAAMWBIRD-UNEWFSDZSA-N	296.370	2.920	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(C=O)cc2CC1	149669179	UJAWRQNMFXCBBW-UHFFFAOYSA-N	275.348	2.835	0	50	CFAA	
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CN	57192	WBIICVGYYRRURR-UHFFFAOYSA-N	257.289	2.923	0	50	CFAA	in-vitro
CCOc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1OC	97651	HSQKLXWAGQJRHT-MRXNPFEDSA-N	298.342	2.948	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	237112	VUWRDFUUSQZNNM-OAHLLOKOSA-N	292.398	2.906	0	50	CFAA	
O=C(Nc1cccc(N2CCOCC2)c1)c1cccs1	381913	BJZZFCRTYQYBTO-UHFFFAOYSA-N	288.372	2.837	0	50	CFAA	
COc1ccc(-c2cc(C(=O)O)c(C)o2)cc1OC	479858	YTSJMYAIZUSBCF-UHFFFAOYSA-N	262.261	2.970	0	50	CFAA	
COCCNC(=O)Nc1cccc(Cl)c1Cl	2171699	FCQGSRGGGKKTFZ-UHFFFAOYSA-N	263.124	2.761	0	50	CFAA	
COc1ccc(CC[C@@H](C)NCCCn2ccnc2)cc1	2498832	BCQSQXXORVVSKU-OAHLLOKOSA-N	287.407	2.893	0	50	CFAA	
Cc1ccsc1-c1nnc2n1CCSCC2	2356146828	XDRLMNUFWWRMKR-UHFFFAOYSA-N	251.380	2.604	0	50	CFAA	
C[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(C3CCC3)n21	2356157067	CYDXFTXXYNXRQU-LBPRGKRZSA-N	296.374	2.649	0	50	CFAA	
c1ccc2c(c1)CCCN(Cc1[nH]nc3ncccc13)C2	2356169570	VFGCFBNATKMRFN-UHFFFAOYSA-N	278.359	2.906	0	50	CFAA	
C[C@H]1CN(CCCC(=O)O)CC[C@H]1c1ccccc1	247064395	WGQMQPHCCOLJHT-DZGCQCFKSA-N	261.365	2.977	0	50	CFAA	
CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1	101892284	KAXLHALVBCJHAM-FPCVCCKLSA-N	293.366	2.951	0	50	CFAA	
CCC(CC)n1ncc(C)c1NC(=O)C(=O)c1ccco1	55061169	MBFOCFQBBUJQMR-UHFFFAOYSA-N	289.335	2.967	0	50	CFAA	
CC[C@H](C(=O)NCC1=CCCN(C)C1)c1ccccc1	65423577	SVTBXYISUJNTIQ-INIZCTEOSA-N	272.392	2.558	0	50	CFAA	
c1ccc(Cc2n[nH]c(Cc3ccc4c(c3)OCO4)n2)cc1	65431569	BSZIEZJDLDVVKI-UHFFFAOYSA-N	293.326	2.715	0	50	CFAA	
CO[C@@H](C(=O)N(C)Cc1ccc(C)o1)c1ccccc1	67713592	NISMTPFHWOQTLD-OAHLLOKOSA-N	273.332	2.934	0	50	CFAA	
COc1ccc(F)c(-c2cccc(C(=O)N(C)C)n2)c1	215969432	FMDAAQUDYYRLRR-UHFFFAOYSA-N	274.295	2.598	0	50	CFAA	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O	3887271	RSRQSHMLUDVDMC-JTQLQIEISA-N	290.146	2.832	0	50	CFAA	
CC(=O)c1cc(CN(C)CCCOc2ccccc2)on1	328595972	MBTUXEJAQXYPLZ-UHFFFAOYSA-N	288.347	2.778	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@H]1CC(=O)O	235744518	KTYMFMOAUPPVEJ-NSHDSACASA-N	281.739	2.728	0	50	CFAA	
Cc1ccc(OCC(=O)N2C[C@H]3CC[C@H]2C3)cc1C	127136031	QKWLSJYXUGLTIG-KBPBESRZSA-N	259.349	2.693	0	50	CFAA	
CCCCNC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C	33088793	HNZSTBFDGBANMJ-LLVKDONJSA-N	284.359	2.649	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)C[C@@H](C)c2ccccc2C)C1	158913874	YNVORQFCQSCTQT-HZPDHXFCSA-N	288.435	2.947	0	50	CFAA	
CN(Cc1cccc(Cn2cccn2)c1)C[C@H]1CCCCO1	215837990	AUNWCZOBLPYJPI-GOSISDBHSA-N	299.418	2.932	0	50	CFAA	
Cc1ncccc1CN[C@H](C)c1ccc(-n2cncn2)cc1	237353039	CSTCCEWVQHJBNU-CYBMUJFWSA-N	293.374	2.822	0	50	CFAA	
CN(C)C(=O)Cc1ccc(Nc2ccc3[nH]ncc3c2)cc1	1174274110	FBQVJRGYXLBLLS-UHFFFAOYSA-N	294.358	2.937	0	50	CFAA	
C[C@@H](NC(=O)CCC1CCC1)c1ccc2c(c1)CC(=O)N2	175613694	KUZVCDHZQGWCNU-LLVKDONJSA-N	286.375	2.939	0	50	CFAA	
Cc1nc(C(=O)N[C@H]2c3ccc(F)cc3O[C@H]2C)c(C)o1	336528323	XADAQMKPMORFTR-WPPNPWJKSA-N	290.294	2.683	0	50	CFAA	
Cc1nc(CN2CCC[C@@H](c3nccn3C)C2)cs1	82096542	QILBUBAOMYMIND-GFCCVEGCSA-N	276.409	2.565	0	50	CFAA	
COCCc1nc(CN[C@H](C)c2cc(C)cc(C)c2)no1	289360447	MVXJPRHTPQSPMQ-CYBMUJFWSA-N	289.379	2.726	0	50	CFAA	
COc1ccc(CC[C@@H](C)N2C[C@@H]3CC[C@H](C2)[C@H]3N)cc1	426509185	ADLANHYAURTMHM-NYCLONFESA-N	288.435	2.685	0	50	CFAA	
Cc1nc(CCCNC(=O)C[C@@H]2CCCOC2)sc1C	426651964	FKHJPPONTXMSDW-ZDUSSCGKSA-N	296.436	2.625	0	50	CFAA	
Cc1cnccc1-c1cccc(C(=O)N2CCC2)c1	426486543	XLKWJIMEOQBCAE-UHFFFAOYSA-N	252.317	2.903	0	50	CFAA	
CC[C@@H](NC(=O)N[C@H]1CCCOCC1)c1c(C)noc1C	179675725	UEHPUIXUXLZEKF-QWHCGFSZSA-N	295.383	2.611	0	50	CFAA	
CCCC(=O)[C@H](Cc1cccc(OC)c1)C(=O)OCC	90415977	SRCCKFZPOLVTMF-AWEZNQCLSA-N	278.348	2.786	0	50	CFAA	
Cc1nccn1[C@@H](C)c1ncnn1C1Cc2ccccc2C1	91643729	MIBWSEJHEFXQCW-LBPRGKRZSA-N	293.374	2.732	0	50	CFAA	
Cn1nccc1C(=O)N[C@H]1C[C@H](c2ccccc2Cl)C1	294643438	SWBPCIOAHPUTTP-XYPYZODXSA-N	289.766	2.750	0	50	CFAA	
CN(CCSc1ccccc1)CCC(C)(C)O	244873015	WINRXIIFNOHAHT-UHFFFAOYSA-N	253.411	2.872	0	50	CFAA	
CCn1ccc(CN(C)[C@@H](C)Cc2ncccc2C)n1	244719010	LUYGLLLKFNYOJE-AWEZNQCLSA-N	272.396	2.669	0	50	CFAA	
Cc1cc(C(=O)NCC[C@H]2CCOC2)sc1C	344282833	AZHQQQKWLMSMQF-NSHDSACASA-N	253.367	2.521	0	50	CFAA	
c1ccc2c(c1)SC[C@H]2c1nnc([C@H]2CCOC2)o1	299743690	OUFCBSAWUBXRDK-GXSJLCMTSA-N	274.345	2.811	0	50	CFAA	
Oc1cc(Br)cc(F)c1OC(F)F	263624331	PJZJFBVZTLJIEP-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
Cc1cc(-c2c[nH]ccc2=N)ncc1Br	536954681	SAVQYBBEHLMQLE-UHFFFAOYSA-N	264.126	2.627	0	50	CFAA	
CNc1nc(CN2CCC(CSC)CC2)cs1	299787880	YLFJVNRBKUCMLC-UHFFFAOYSA-N	271.455	2.760	0	50	CFAA	
Cc1nc(-c2cc(C(F)(F)F)ccc2C)n(CCO)n1	828778390	MMUXVPHNMPLXEG-UHFFFAOYSA-N	285.269	2.573	0	50	CFAA	
COCc1nc(CSC)n(C2Cc3ccccc3C2)n1	670461249	MDVWBBAXUDZUJF-UHFFFAOYSA-N	289.404	2.627	0	50	CFAA	
Cc1cccc(C[C@H](C)Nc2nc(C)ncc2C)n1	670469194	CLUAAPJSQMBMFK-LBPRGKRZSA-N	256.353	2.840	0	50	CFAA	
O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(Oc2ccncc2)CC1	670471224	XZXGWUHXLUBUOE-KEYYUXOJSA-N	298.386	2.664	0	50	CFAA	
Oc1ccn(-c2ccc(Cl)c(Br)c2)n1	685939349	LWIURWWMTJBHTB-UHFFFAOYSA-N	273.517	2.994	0	50	CFAA	
NCc1cc(-c2ccc(Br)c(Cl)c2)n[nH]1	685949876	VEVOKKZCKKFOTB-UHFFFAOYSA-N	286.560	2.951	0	50	CFAA	
O=C1CCCN1CCN[C@@H]1CCCCc2ccccc2C1	872083700	NROSOQDOBCIIJN-QGZVFWFLSA-N	286.419	2.536	0	50	CFAA	
CCC(=O)NCc1nc([C@@H](c2ccccc2)C2CC2)no1	1875291091	NIKBKTQCBMHNIE-HNNXBMFYSA-N	285.347	2.638	0	50	CFAA	
CCn1cc([C@H](C)NC(=O)Nc2ccc3n[nH]cc3c2)cn1	1775996537	VBDGVPCRDBHZCY-JTQLQIEISA-N	298.350	2.662	0	50	CFAA	
C=CC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1	1776005582	KOGMUQFDZKCLHK-GJZGRUSLSA-N	259.349	2.817	0	50	CFAA	
CCC1(CNC(=O)N[C@H]2CCn3ccnc32)CCCC1	1414577402	KGEWYVMFIPNTES-LBPRGKRZSA-N	276.384	2.598	0	50	CFAA	
CC(C)(O)CSc1nnc2sc3ccccc3n12	169978178	IQPISZBQCSMFQP-UHFFFAOYSA-N	279.390	2.807	0	50	CFAA	
CCn1ccc(=O)c(NC(=O)Nc2ccc(O)c(C)c2)c1	170604298	KHZHNOGEHHUVEU-UHFFFAOYSA-N	287.319	2.526	0	50	CFAA	
Fc1ccc2[nH]c(CCNc3ncc(Cl)cn3)nc2c1	170658089	DZDZELTWELTALS-UHFFFAOYSA-N	291.717	2.800	0	50	CFAA	
COc1ncccc1COC(=O)c1c[nH]c2ccccc12	170616676	ZMTIYUGVOKWZIX-UHFFFAOYSA-N	282.299	2.929	0	50	CFAA	
CC(C)S(=O)(=O)NC(=O)c1ccc(C(C)(C)C)s1	408477365	FOQLAOQAPZXIHT-UHFFFAOYSA-N	289.422	2.514	0	50	CFAA	
Cc1ccnc([C@@H](C)NC(=O)c2ccc3c(n2)CCCC3)n1	636041161	ZDNPCYACWHDFFG-GFCCVEGCSA-N	296.374	2.550	0	50	CFAA	
COc1cccc2c1CCN(Cc1cc[nH]c1)CC2	194572065	QSICJAWXQVNYHO-UHFFFAOYSA-N	256.349	2.624	0	50	CFAA	
CC(C)c1nccc(N2CCC(c3ncc[nH]3)CC2)n1	599783882	WVINUGTXQBWPND-UHFFFAOYSA-N	271.368	2.707	0	50	CFAA	
Cc1nc([C@@](C)(NCc2scnc2C)C2CC2)no1	579802577	ACIJHNWNAZGUHX-ZDUSSCGKSA-N	278.381	2.558	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2ccc(O)cc2C)ccn1	584888606	DJKBMLRKXAKULJ-UHFFFAOYSA-N	270.332	2.676	0	50	CFAA	
CCc1noc(NC(=O)c2c(C)nn(CC)c2C)c1C	1506428172	XUTHHNWXBHFAQL-UHFFFAOYSA-N	276.340	2.631	0	50	CFAA	
NC(=O)c1cc(C(F)(F)F)cc(Br)c1F	144362864	ANTAHTHKSRJVJA-UHFFFAOYSA-N	286.022	2.706	0	50	CFAA	
CC(C)(NC(=O)c1cncs1)c1cc(C(F)F)on1	1615003394	LWWXWFQYYGUHTK-UHFFFAOYSA-N	287.291	2.734	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)c1cccc(F)c1Cl	157382179	XKGHDIGNKJRSQF-SNVBAGLBSA-N	285.702	2.558	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1F	1078433	PZYKBQWTAOQDBN-NWDGAFQWSA-N	279.311	2.964	0	50	CFAA	
Cc1nc(N2CCC[C@H](N(C)C)CC2)c2ccsc2n1	1772708259	FIOKYMRHEDUTQA-LBPRGKRZSA-N	290.436	2.920	0	50	CFAA	
O=S(=O)(Cc1c(F)cccc1Cl)NC1CCCC1	16578037	VRFUOMBCJSDIIB-UHFFFAOYSA-N	291.775	2.841	0	50	CFAA	
COCCCn1ccc(-c2cccc(-c3cnn(C)c3)c2)n1	19536001	PXBKEXLKXLWMJA-UHFFFAOYSA-N	296.374	2.987	0	50	CFAA	
O=C(c1ccccc1F)N1CCN(Cc2ccccc2)CC1	19720832	FOSJEMCVTBLEHA-UHFFFAOYSA-N	298.361	2.784	0	50	CFAA	
CCOC(=O)c1cncn1-c1ccc(Br)cc1	165478627	PRWLWKBRYHBXOD-UHFFFAOYSA-N	295.136	2.812	0	50	CFAA	
CC(=O)Oc1cccc(NC(=O)COc2ccccc2C)c1	6743421	MLLZKHBCCWDLBG-UHFFFAOYSA-N	299.326	2.938	0	50	CFAA	
C[C@H](CC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1	4590194	GVCWBIIBENEPFL-GFCCVEGCSA-N	282.343	2.918	0	50	CFAA	
O=C(COc1ccc(Cl)cc1Cl)NC1CC1	3382490	QBVGNYRLBJVIOY-UHFFFAOYSA-N	260.120	2.651	0	50	CFAA	
CC1(C)CC[C@@H](CN2C[C@H](C(=N)O)[C@@H](C(F)(F)F)C2)O1	332665320	CNWNWRCFQPSTON-GUBZILKMSA-N	294.317	2.590	0	50	CFAA	
CCC[C@](C)(CC)C(=O)NC[C@@H]1CCC[C@H](O)C1	252490095	KIZQIQYBEOUPPL-IPYPFGDCSA-N	255.402	2.870	0	50	CFAA	
O=C(c1cnc(O)c2ccccc12)N1CCC[C@H](F)C1	569467723	MBPYZTVFHWAETM-JTQLQIEISA-N	274.295	2.515	0	50	CFAA	
Cc1c[nH]cc(C(=O)N2CCC[C@H]2Cc2ccccc2)c1=O	679172483	YUEUBCGOIHQSKL-HNNXBMFYSA-N	296.370	2.531	0	50	CFAA	
Cc1nnc(N[C@H](C)c2cc(F)ccc2N(C)C)nc1C	1650237255	ULKLQDAYGSVYBJ-LLVKDONJSA-N	289.358	2.867	0	50	CFAA	
CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	19536150	UQXIBVPXHBSMGX-UHFFFAOYSA-N	259.180	2.741	0	50	CFAA	
Cc1cc(N)ncc1-c1noc(C2(C)CCCC2)n1	904269755	RNSWDVPVGDPIBC-UHFFFAOYSA-N	258.325	2.854	0	50	CFAA	
Cc1cc(C)cc([C@@H](O)CN2CCC[C@]3(CCOC3)C2)c1	832343833	MHEWAEWQEZCBOB-ROUUACIJSA-N	289.419	2.839	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)Nc2ccccc2)cc1	28504	NZPSOBFEENCHED-UHFFFAOYSA-N	254.289	2.897	0	50	CFAA	
COc1cc(C(=O)N2CCCCC2)cc(Cl)c1OC	3017455	IHCFIWAJHLRFNK-UHFFFAOYSA-N	283.755	2.983	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1F)C(=O)NC1CCCC1	12380583	NKKYOQMJTZCNBE-VIFPVBQESA-N	269.291	2.791	0	50	CFAA	
COC1(CN[C@@H]2CCC[C@@H](C(F)(F)F)C2)CCOCC1	130253458	ZGGKJLOCBCQAKX-VXGBXAGGSA-N	295.345	2.893	0	50	CFAA	
COc1ccc(CNCc2cccc(OC)c2F)cn1	165848404	WERPNEFWGMLKTA-UHFFFAOYSA-N	276.311	2.528	0	50	CFAA	
O=C(C1CCCC1)N1CCN(c2nc3ccccc3o2)CC1	1422704	KSXXSSHXGYJKQL-UHFFFAOYSA-N	299.374	2.667	0	50	CFAA	
O[C@H]1CC[C@@H](NCc2cccc(C(F)(F)F)c2)C1	353054546	QKZLEBRCHAZHQG-NEPJUHHUSA-N	259.271	2.708	0	50	CFAA	
CC(C)(C)NC(=O)c1cccc(C(=O)NC(C)(C)C)c1	121379	SCSOTJBZJLEVOI-UHFFFAOYSA-N	276.380	2.743	0	50	CFAA	
COC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C	135736	DYFAVEUSJOCRDW-UHFFFAOYSA-N	279.317	2.997	0	50	CFAA	
CSc1nn(-c2ccccc2)c[n+]1-c1ccccc1	173024	IJEQLXUGIGTAHW-UHFFFAOYSA-N	268.365	2.871	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1	236969	HLMFFJLTLCAFPU-HNNXBMFYSA-N	292.398	2.906	0	50	CFAA	
O=C(Cc1ccccc1)OCn1c(=O)sc2ccccc21	404839	LXERWFZLIFUAEK-UHFFFAOYSA-N	299.351	2.806	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)c2cc(C)cc(C)c2)CC1	496646	GRTXKHAPBVGYLZ-UHFFFAOYSA-N	289.375	2.719	0	50	CFAA	
Cc1ccc(NC(=O)CSc2nccn2C)cc1F	3323432	ISBCLDROAJZIBU-UHFFFAOYSA-N	279.340	2.598	0	50	CFAA	
CN(C)c1ncccc1C(=O)N1CCC2(CCCCC2)C1	225416512	XSMSZPBUNXPHKT-UHFFFAOYSA-N	287.407	2.944	0	50	CFAA	
CCn1ncc(-c2ccc(OCCOC)cc2)c1C	2356158218	ZIDXQTYNBIYRDH-UHFFFAOYSA-N	260.337	2.904	0	50	CFAA	
O=C(COc1ccc(F)cc1Cl)N1CCCCC1	4749449	SQRRIAFGRDCYBM-UHFFFAOYSA-N	271.719	2.870	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN1[C@@H](C)CCC[C@H]1C	4867320	NPFMVLLMEBJEBL-OWCLPIDISA-N	277.408	2.998	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)Cc2cccs2)cc1	6527158	OGWZBUGAWHFJIY-UHFFFAOYSA-N	275.329	2.556	0	50	CFAA	
Cc1nn(C)c(-c2cccc3cccnc23)c1C=O	114931670	KRMARVCKVLHLES-UHFFFAOYSA-N	251.289	2.756	0	50	CFAA	
O=C(O)CCN1CCC(c2noc3cc(F)ccc23)CC1	116481001	LYSSARIOZIQSAS-UHFFFAOYSA-N	292.310	2.621	0	50	CFAA	
CCn1ncc(C(=O)N[C@H](C)CCc2ccco2)c1C	65433258	YWBNUHGKASDAGC-LLVKDONJSA-N	275.352	2.556	0	50	CFAA	
Cc1ccccc1CCC(=O)NC[C@@H]1CCN(C(C)C)C1	67817529	VWYDHDJKQZQOJJ-INIZCTEOSA-N	288.435	2.774	0	50	CFAA	
Cn1cncc1-c1noc([C@@H]2C[C@H]2c2ccccc2)n1	350250830	VCRASNUWWCXHLZ-NWDGAFQWSA-N	266.304	2.741	0	50	CFAA	
COCC1(C(=O)N2CC[C@@H]2c2ccc(F)cc2)CCC1	65427402	FFXANCFLMKFKTK-CQSZACIVSA-N	277.339	2.916	0	50	CFAA	
CCc1occc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	281921346	GZUZASJYFXLFID-NWANDNLSSA-N	291.391	2.998	0	50	CFAA	
CCOC(=O)c1c2ccc(O)cc2n2ccccc12	1393896	PDVAFOSAYDDITC-UHFFFAOYSA-N	255.273	2.975	0	50	CFAA	
Nc1n[nH]c2nc(-c3ccco3)c3c(c12)CCCC3	4819243	RDLWOYDIEYECFL-UHFFFAOYSA-N	254.293	2.679	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H]2CCC[C@H]3OCC[C@H]23)c1	153905834	VMYIJGVCHCAVFK-RBSFLKMASA-N	259.349	2.682	0	50	CFAA	
C[C@H](c1ccon1)N(C)Cc1ccc2c(c1)OCCO2	216453451	HIQBNTOCJUDOCK-LLVKDONJSA-N	274.320	2.639	0	50	CFAA	
O=C(NCCCOC1CCCC1)c1cccn1C1CC1	181161399	OMVSEJVOOCSQPH-UHFFFAOYSA-N	276.380	2.902	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CCC[C@@H]([C@H](C)N)C1	156433357	PUGJRUAHKRQRAK-SWLSCSKDSA-N	297.402	2.743	0	50	CFAA	
O=C(NC(CF)CF)c1scnc1C1CCCC1	452323549	UXRYQCRINCIERV-UHFFFAOYSA-N	274.336	2.838	0	50	CFAA	
Cc1noc([C@H]2CCN(C(=O)c3c(C)cccc3C)C2)n1	336038110	JSUPMCGYQXOJOC-ZDUSSCGKSA-N	285.347	2.625	0	50	CFAA	
CC(=O)c1ccc2c(c1)CCN([C@H](C)c1cnccn1)CC2	239653706	BKVLCADQPZRCMQ-CYBMUJFWSA-N	295.386	2.841	0	50	CFAA	
CCN(CC)C[C@H](N[C@H]1CCO[C@H]1C)c1ccccc1	242178833	XBGBABYWGPVGGP-XIRDDKMYSA-N	276.424	2.837	0	50	CFAA	
CC[C@H]1COCCN1C(=O)c1sccc1Cl	77471335	UYBIUMXFAQHVEZ-QMMMGPOBSA-N	259.758	2.653	0	50	CFAA	
Cc1cc(S(=O)(=O)n2cnc3ccccc32)ccc1F	41097088	PFROVUSGISZIMY-UHFFFAOYSA-N	290.319	2.721	0	50	CFAA	
Cc1nc2c(C)cc(-c3cccc4c3OCC4)cn2n1	426584547	BAOVPHKIWZGRES-UHFFFAOYSA-N	265.316	2.948	0	50	CFAA	
O=C(Nc1ccc2nc(C3CC3)sc2c1)[C@@H]1CCNC1	178464755	ZWECICSWWUVHPH-SNVBAGLBSA-N	287.388	2.722	0	50	CFAA	
Cc1nc(N)ccc1C[C@@H]1COc2ccccc2C1	91914634	GRHOKKVXWLMBTL-LBPRGKRZSA-N	254.333	2.766	0	50	CFAA	
CCCN1CCC(Nc2ncnc3nc(C)cc(C)c23)CC1	95361114	YFVHGKMRUOEUTI-UHFFFAOYSA-N	299.422	2.928	0	50	CFAA	
CC[C@H]1CCN1C(=O)Cc1c[nH]c2ccc(OC)cc12	294087214	RAJHAROTWOZJNN-LBPRGKRZSA-N	272.348	2.730	0	50	CFAA	
Cc1cc(C)n(-c2cccc(-c3cc(N)ncn3)c2)n1	97713478	QHFZFUCOKUTXSM-UHFFFAOYSA-N	265.320	2.528	0	50	CFAA	
CCCn1nc(C)c(C(=O)Nc2cncc(C)c2)c1C	268316730	DKENASZJOSMIHU-UHFFFAOYSA-N	272.352	2.866	0	50	CFAA	
Cc1nc([C@H]2CC[C@@H](N)C2)n(Cc2cccc(Cl)c2)n1	96162440	FKNFSUFSOXMZSQ-GXTWGEPZSA-N	290.798	2.883	0	50	CFAA	
CCn1ccnc1CN(C)CCc1nc2c(C)cccc2[nH]1	97480255	GEIGRFBTGBYKFM-UHFFFAOYSA-N	297.406	2.762	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@H](CC(=O)O)CC2)c(F)c1	299742710	IPJZJTAWGPMIDE-LBPRGKRZSA-N	293.338	2.851	0	50	CFAA	
COc1ccc(-c2cc(CN[C@@H]3CCCOC3)no2)cc1	534650012	ZZNNJIDPCONXDQ-CYBMUJFWSA-N	288.347	2.619	0	50	CFAA	
C[C@H](c1ccc(-c2cncc(C(=O)O)n2)cc1)N1CCCC1	534660459	XBQDRDMBPDOQGI-GFCCVEGCSA-N	297.358	2.999	0	50	CFAA	
CCn1nc(C)c(CNC(=O)c2cccn2C2CC2)c1C	299792531	FDCGMEXAJUGIAB-UHFFFAOYSA-N	286.379	2.586	0	50	CFAA	
O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1cc(O)no1	299779774	VLGRAUOXIUAQLO-QWHCGFSZSA-N	286.331	2.836	0	50	CFAA	
Oc1nc(-c2cn[nH]c2)nc2sc3c(c12)CCCC3	585137362	UUOYCUNQIQWLAM-UHFFFAOYSA-N	272.333	2.666	0	50	CFAA	
CCCCc1ncc(CN(C)Cc2cscn2)[nH]1	584892909	ILKZJSWHKCLYML-UHFFFAOYSA-N	264.398	2.841	0	50	CFAA	
C[C@@H](Cc1cccs1)n1cnc2ncccc2c1=O	584898831	HZENSGWRTBGMMG-JTQLQIEISA-N	271.345	2.657	0	50	CFAA	
CCCCNC(=O)NCc1cc(C)nc(Cl)c1	585134953	QKXWVPVZVQHZLB-UHFFFAOYSA-N	255.749	2.643	0	50	CFAA	
CCc1nc(C)ncc1C(=O)N1CCC(n2cccc2)CC1	1875259245	PJEHVIBHOFFEPO-UHFFFAOYSA-N	298.390	2.626	0	50	CFAA	
O=C(Cc1cn[nH]c1)NCCCCc1ccc(Cl)s1	1775985404	OSEKGZGJAVVDFP-UHFFFAOYSA-N	297.811	2.806	0	50	CFAA	
Cc1cc(-c2noc(CC[C@@H]3CCNC3)n2)ccc1F	134612561	KJZYCBYQQKWDGS-LLVKDONJSA-N	275.327	2.726	0	50	CFAA	
Nc1cccc(CNc2cc(Cl)nc(C3CC3)n2)n1	1364246686	IRTZAKUVWGOCEG-UHFFFAOYSA-N	275.743	2.597	0	50	CFAA	
CCn1cc(-c2nc(-c3cc(C)c(O)c(C)c3)no2)cn1	277869417	BPBLQTBDCWEVTK-UHFFFAOYSA-N	284.319	2.942	0	50	CFAA	
CCCc1nnc(NC(=O)N2CC[C@H]3CCC[C@H]32)s1	170085920	FJXVJPHHFUNSOH-NXEZZACHSA-N	280.397	2.897	0	50	CFAA	
Cc1c([C@@H](C)NCCOCCN(C)C)oc2ccccc12	170606796	XYDSRGPMFCYUDN-CQSZACIVSA-N	290.407	2.970	0	50	CFAA	
CN(C)CCN(C(=O)Nc1cccc(Cl)c1)C1CC1	170600347	NZCYYJOXNNTZRO-UHFFFAOYSA-N	281.787	2.898	0	50	CFAA	
Cc1nc2cc(F)c(F)cc2n1CC(=O)N1CCCCC1	279759186	YVYVCXMCZCEDOG-UHFFFAOYSA-N	293.317	2.635	0	50	CFAA	
CCN(Cc1c[nH]c2ccccc12)C(=O)C1CCOCC1	188957225	AJTHDFQEUMSJPG-UHFFFAOYSA-N	286.375	2.943	0	50	CFAA	
CC(C)(C(=O)O)n1cc(NC(=O)CC2=CCCCC2)cn1	192997603	GOCFSCYEJPNPJH-UHFFFAOYSA-N	291.351	2.532	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@H]2CC[C@H](C2)C1	711120801	LXHROUJRABIASC-WDAIWFPHSA-N	269.341	2.545	0	50	CFAA	
O=C(Nc1ccncn1)N[C@H]1CCCc2sccc21	194171350	RHLHHSDUYPBXAO-JTQLQIEISA-N	274.349	2.737	0	50	CFAA	
CCC[C@@]1(COC)CCCN1C(=O)NCc1ccco1	194575236	HXHJLXUFYYOTEB-HNNXBMFYSA-N	280.368	2.770	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@@H]1NC[C@@H](CO)c1cccnc1	658015665	STPARFYNLSCYDB-FZKCQIBNSA-N	274.408	2.572	0	50	CFAA	
c1ccc([C@H]2CCCN(CC3CCNCC3)C2)cc1	662213162	VEFGZHQCALFVPL-KRWDZBQOSA-N	258.409	2.866	0	50	CFAA	
CCc1ccc([C@@H](C)C(=O)N[C@H](CC(=O)O)C2CC2)cc1	767070809	BOUALOBJMHYMIO-IAQYHMDHSA-N	289.375	2.722	0	50	CFAA	
Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1	3885341	FDVYFKMOPNABOK-UHFFFAOYSA-N	282.752	2.723	0	50	CFAA	in-vitro
O[C@H]1CCCC[C@@H]1CNc1nc(C(F)(F)F)ns1	228780421	KKQUOSQMMRMYSB-RQJHMYQMSA-N	281.303	2.520	0	50	CFAA	
COc1nc(NCCCc2nc(C)c(C)s2)ncc1F	1772710986	VACLUKKHBVVWQY-UHFFFAOYSA-N	296.371	2.742	0	50	CFAA	
CN(CC(=O)O)C(=O)Nc1ccc(Cl)cc1Cl	5065587	WEPWBPDAVQJKEB-UHFFFAOYSA-N	277.107	2.542	0	50	CFAA	
CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)C(C)C	5156816	OMUAOIFLEXWAEO-UHFFFAOYSA-N	286.375	2.841	0	50	CFAA	
CCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C(C)C	5164861	JRCADMGYPMTLKV-UHFFFAOYSA-N	286.375	2.984	0	50	CFAA	
Fc1ccc(C2=C[C@@H](c3ccco3)N3N=CNC3=N2)cc1	18118889	FPAGEFXZNKKSTL-ZDUSSCGKSA-N	282.278	2.719	0	50	CFAA	
CC(C)(C)c1ccc2oc(N3CC[C@@H](N)C3)nc2c1	1857667058	WUJOWZJNFSYOSF-LLVKDONJSA-N	259.353	2.663	0	50	CFAA	
c1ccc(-c2n[nH]c3c2CCN(C[C@H]2CCOC2)CC3)cc1	1857672224	CSHUNALOFDCGNC-CQSZACIVSA-N	297.402	2.514	0	50	CFAA	
Cc1cc(O)nc(Cn2ccnc2-c2ccc(C)s2)n1	1875246178	JXTNGCSEVAWMBA-UHFFFAOYSA-N	286.360	2.772	0	50	CFAA	
C[C@@H](CNC(=O)Nc1ccc(F)cn1)c1nccs1	123464677	LZZNGEMSLPMEFM-QMMMGPOBSA-N	280.328	2.602	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	336505259	WTVWKTNTQPBPHV-UONOGXRCSA-N	289.306	2.675	0	50	CFAA	
Cc1cnc(C(=O)NC[C@H]2CCC3(CCCC3)O2)c(C)c1	847258877	KCJJYIODMSTHQC-CQSZACIVSA-N	288.391	2.920	0	50	CFAA	
O[C@H](c1cn(-c2cccc3ccccc23)nn1)C1CC1	849136756	FWJONHQQIVQOHK-INIZCTEOSA-N	265.316	2.864	0	50	CFAA	
Cc1ccc(SCCC(=O)NC[C@@H]2CCCO2)cc1	479474	CHWCBLHHLVPXEG-ZDUSSCGKSA-N	279.405	2.772	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)N1CCC2(CC1)OCCO2	6725917	GNJZJTKKPODDOI-UHFFFAOYSA-N	296.754	2.711	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC[C@H]2CC[C@H](C)O2)c1	128053008	DJTALOJVMYTTGH-SGMGOOAPSA-N	279.380	2.922	0	50	CFAA	
CC(C)(C(=O)N1[C@H]2CCNC[C@H]1CC2)C1CCCC1	335036536	SYCRNKNTOMQYOE-ZIAGYGMSSA-N	264.413	2.556	0	50	CFAA	
CC(=O)NCCOc1ccc(-c2ccccc2)cc1	12364274	LGPXRQMJGSBKEG-UHFFFAOYSA-N	255.317	2.869	0	50	CFAA	
CC(=O)N[C@@H]1CC(C)(C)Cc2c1c(C)nn2-c1ccccn1	2080385402	FSIUPUUJKKGPMB-CYBMUJFWSA-N	298.390	2.725	0	50	CFAA	
CO[C@@]1(C)CCCN(C(=O)c2cc(F)c(F)c(F)c2)C1	230261663	QNIAYFCAMOJKEK-AWEZNQCLSA-N	287.281	2.745	0	50	CFAA	
CN(CCc1ccccn1)C(=O)Nc1ccc(F)cc1	155738	NPDHEFABWNETLY-UHFFFAOYSA-N	273.311	2.927	0	50	CFAA	
Cc1c[nH]c2cccc(OC[C@H](O)CNC(C)(C)C)c12	185556	XAIVBZMKIMCTMO-GFCCVEGCSA-N	276.380	2.604	0	50	CFAA	
CC(C)(C)c1cn2c3ccccc3nc2n1CCO	292913	CETCNKJYQAJPEL-UHFFFAOYSA-N	257.337	2.579	0	50	CFAA	
Cc1sc(NC(=O)NC2CCCCC2)c(C(N)=O)c1C	442545	VPHUDDMQKZWOGJ-UHFFFAOYSA-N	295.408	2.918	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H](C)C[C@@H]2COCCO2)c1	987383	WZSPYEZUZXMTCD-ZIAGYGMSSA-N	277.364	2.684	0	50	CFAA	
CCCNC(=O)Nc1ccc(Br)cc1	2169899	MLXAANBYULLOSS-UHFFFAOYSA-N	257.131	2.981	0	50	CFAA	
CCOC(=O)CCCOc1ccc2oc(=O)cc(C)c2c1	2584121	ORVPBNXVGZBUBX-UHFFFAOYSA-N	290.315	2.824	0	50	CFAA	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)[C@H]1CCCO1	4740678	XZOJOQVGBUFXNF-CQSZACIVSA-N	292.766	2.659	0	50	CFAA	
O=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12	4820891	DAYGBDYALIOMSM-UHFFFAOYSA-N	269.256	2.793	0	50	CFAA	
COc1ccc(Br)cc1CNC(C)C	10435910	VCMUFNIKLPUJQW-UHFFFAOYSA-N	258.159	2.956	0	50	CFAA	
C[C@]1(Br)C[C@@H]1C(=O)Nc1cc2cc[nH]c2cn1	862140234	SEHPMJOLTUBFIG-PELKAZGASA-N	294.152	2.675	0	50	CFAA	
N[C@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1	50227811	NZVSWPFFBLBRJP-KRWDZBQOSA-N	252.361	2.887	0	50	CFAA	
Cc1cccc(OC[C@@H](O)CN(C)CCc2ccccc2)c1	51404533	CVZJNEOLZPGNGH-SFHVURJKSA-N	299.414	2.909	0	50	CFAA	
COc1cccc(-c2ccc3[nH]c(=O)c(C(=O)O)cc3c2)c1	170622761	SRPMMXKXXAEZIV-UHFFFAOYSA-N	295.294	2.902	0	50	CFAA	
COc1ccc(CC2CCN(CCCC(=O)O)CC2)cc1	116389120	XVWJMKZBTJGPQC-UHFFFAOYSA-N	291.391	2.815	0	50	CFAA	
CN(C(=O)NCCc1ccco1)C1Cc2ccccc2C1	56556168	OGOLUGXGHHROLV-UHFFFAOYSA-N	284.359	2.631	0	50	CFAA	
CC(C)CCN1CCN(Cc2cccs2)C[C@H]1CCO	105626933	UOQHGTPHOYYCCE-OAHLLOKOSA-N	296.480	2.663	0	50	CFAA	
COCCC(=O)N[C@@H](C)c1oc2ccccc2c1C	252507278	WFWUHCOVSHPGSV-NSHDSACASA-N	261.321	2.955	0	50	CFAA	
Cc1cc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)C)ccn1	119832096	GCVRCWWTXNVQJM-TZMCWYRMSA-N	277.368	2.573	0	50	CFAA	
CC(C)N1[C@H]2CC[C@H]1CN(c1nc(C3CC3)ns1)CC2	252518037	XSIJJJYJJMYLGA-STQMWFEESA-N	292.452	2.867	0	50	CFAA	
Cn1c(CNc2ncccn2)nc2cccc(Cl)c21	355746052	OLZGFIQWNZGRMS-UHFFFAOYSA-N	273.727	2.629	0	50	CFAA	
CCn1ncc(-c2cc(C(F)F)n3nccc3n2)c1C	2766802	CLSDUUNLODWAIK-UHFFFAOYSA-N	277.278	2.859	0	50	CFAA	
COc1ccc(CN[C@](C)(CO)C2CCCCC2)cc1O	152763153	ACMKNOVEOUYJLB-QGZVFWFLSA-N	293.407	2.822	0	50	CFAA	
Cc1ccc(OCCOCCN2CCCC2)c(C)c1	5538638	DJNRERLDNAJMJB-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
O=C(c1n[nH]c2c1CCC2)N1CC[C@@H]1c1ccc(F)cc1	216404515	VFBYQBIMNAKFPN-CQSZACIVSA-N	285.322	2.625	0	50	CFAA	
O=C1C[C@H](c2ccccc2F)c2nc3n(c2N1)CCCC3	71315689	QCBZHBJQOPZLHQ-LLVKDONJSA-N	285.322	2.833	0	50	CFAA	
COc1ccc(N(C(=O)CC(C)(C)N)[C@H](C)C2CC2)cc1	237248236	QBPOZZVLBYWCMI-GFCCVEGCSA-N	290.407	2.954	0	50	CFAA	
c1ccc(OCc2nn3c(C4CC4)nnc3s2)cc1	71751947	YCEJATUCRYTWIF-UHFFFAOYSA-N	272.333	2.642	0	50	CFAA	
O=C(O)CCCCN1CCC[C@@H](N2CCCCCC2)C1	371718755	YIGCQVLRKRSSPG-OAHLLOKOSA-N	282.428	2.582	0	50	CFAA	
CCOC[C@@H]1CCCN1Cc1ccc(OC)c(COC)c1	216347700	SAEGMGKKSLABER-INIZCTEOSA-N	293.407	2.843	0	50	CFAA	
CCc1c(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)[nH]c2ccccc12	218963813	KQUKIISQINVFHO-SNPRPXQTSA-N	284.359	2.638	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCN(C2CC2)c2ccccc21	335211764	GVWQVUUHZICXSR-UHFFFAOYSA-N	281.359	2.952	0	50	CFAA	
COc1ccc(CNc2nccs2)c(OC)c1	70141407	XLLWLGOTZJZAHB-UHFFFAOYSA-N	250.323	2.772	0	50	CFAA	
COc1cc(OC)cc(-c2ccc(-c3nccn3C)nn2)c1	215440583	ZMMUAFQNIMVVRW-UHFFFAOYSA-N	296.330	2.561	0	50	CFAA	
O=C(Nc1cscc1Br)[C@H]1CCCO1	606444410	INDLMFCEAVFMJU-MRVPVSSYSA-N	276.155	2.628	0	50	CFAA	
Cc1csc([C@@H](C)CNC(=O)C2CC=CC2)n1	185990860	VKOCESRREAFEQV-VIFPVBQESA-N	250.367	2.637	0	50	CFAA	
Cc1cccc(O[C@@H](C)CNC2CCC(C(=O)O)CC2)c1	263395959	GNYFOUAGCKVNOM-NFOMZHRRSA-N	291.391	2.995	0	50	CFAA	
O=C1CCN(c2nc3cc(Cl)ccc3o2)CC1	40449981	DFYIQJNIWCMLBQ-UHFFFAOYSA-N	250.685	2.651	0	50	CFAA	
CCOC(=O)CC(=O)c1sc2ccccc2c1N	43191084	NFHZNVHIDXFGNE-UHFFFAOYSA-N	263.318	2.619	0	50	CFAA	
O=C(NCCC[C@H]1CCOC1)c1cc2ccccc2cn1	223740262	IYQVZGAYNSUOJX-ZDUSSCGKSA-N	284.359	2.781	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)c2ccn(C)c2C)cc1F	194980641	PFZIXOTZFUFIRR-SNVBAGLBSA-N	290.338	2.972	0	50	CFAA	
Cc1n[nH]c(C)c1CNc1ccc2c(C)nn(C)c2c1	291257348	MQGLFCVAUOPVTG-UHFFFAOYSA-N	269.352	2.834	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)c2cc3cc(F)ccc3s2)C1	178989092	QKVOBTPQQJLRGV-JTQLQIEISA-N	292.379	2.722	0	50	CFAA	
CC(C)OC(=O)C1(NC(=O)OC(C)(C)C)CC(F)(F)C1	95742846	FXGAOZAPAHGPPM-UHFFFAOYSA-N	293.310	2.631	0	50	CFAA	
CSC[C@@H]1CCCN(c2ncnc3oc(C)nc23)C1	91493706	AHUVMGHHJAGSQF-SNVBAGLBSA-N	278.381	2.506	0	50	CFAA	
Cc1cc2ccccc2n1CCn1cc([C@H]2CCOC2)nn1	91907595	AGJDQZCEFJKUFL-HNNXBMFYSA-N	296.374	2.745	0	50	CFAA	
Cc1cccc(CN2CCc3[nH]nc(C4CC4)c3C2)n1	97468296	IGWFJAGJBCHIOD-UHFFFAOYSA-N	268.364	2.549	0	50	CFAA	
FC(F)(F)c1nc2cccnn2c1Br	95830947	ZNTPSRMZXHASPS-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	
Cc1nc(C)c(C)c(N[C@H](c2nccn2C)C(C)C)n1	91269862	KIEBFAAMWNSSAO-ZDUSSCGKSA-N	273.384	2.945	0	50	CFAA	
Cc1nc(C2CCN(Cc3cccc4[nH]ccc34)CC2)n[nH]1	92736983	IIOACDHFPHBSHY-UHFFFAOYSA-N	295.390	2.974	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C(=O)O)CCC(F)(F)CC1	95761488	DNCLYQBHWODZAX-UHFFFAOYSA-N	279.283	2.544	0	50	CFAA	
CNC(=O)Cc1ccc(-c2cc(OC)ncc2Cl)cc1	96139775	SOVYVDDMCSRWNT-UHFFFAOYSA-N	290.750	2.699	0	50	CFAA	
CCc1ccc(CN2CC(c3ccccn3)C2)nc1	240825126	QNAMNZQCMFPOBT-UHFFFAOYSA-N	253.349	2.638	0	50	CFAA	
CS[C@@H]1CCC[C@@H]1NC(=O)N[C@H]1COc2ccccc21	245339313	RXOFANUOKGMTBE-SGMGOOAPSA-N	292.404	2.703	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)N[C@H]1CCCc2cn[nH]c21	268931363	FKLYCAJWIYKHSL-ZDUSSCGKSA-N	289.766	2.799	0	50	CFAA	
COc1ccc([C@H]2CCCN2C(=O)c2cncnc2C)cc1	298663675	RTYGZLJNMVCXMG-MRXNPFEDSA-N	297.358	2.771	0	50	CFAA	
O=C(O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1	299778458	OYGQDXYFSXMYRE-SFHVURJKSA-N	297.354	2.896	0	50	CFAA	
Cc1sc([C@H](C)NC(=O)OC(C)(C)C)nc1C(=O)O	725343460	BHZYPKDFEHTFOX-LURJTMIESA-N	286.353	2.735	0	50	CFAA	
O=C1NC(=O)[C@@H](Cc2ccc(O)c3ccsc23)S1	498049186	BKFYILSMFALMFP-SECBINFHSA-N	279.342	2.501	0	50	CFAA	
CC[C@H](NC(=O)CCCN1CCCC1)c1ccncc1	584899793	FZFDLLHPDAJULF-HNNXBMFYSA-N	275.396	2.525	0	50	CFAA	
Cc1nonc1CN(C)Cc1ccnc2ccccc12	670460964	GRRJELSRDQPGAF-UHFFFAOYSA-N	268.320	2.558	0	50	CFAA	
Cn1cc(C[N@@]2C[C@@H]2COc2ccc3c(c2)CCCC3)cn1	1875379648	SQVJMMFRAAEROG-UTKZUKDTSA-N	297.402	2.562	0	50	CFAA	
CC[C@H](C(=O)NCc1cccc(Cl)c1C)N(C)CC	952965182	FSWJUFUJNMVAMX-CQSZACIVSA-N	282.815	2.995	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCc2cccs2)n1	952983638	QDFIUGAEDHYRJU-LBPRGKRZSA-N	263.410	2.782	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)NN1C[C@@H]2CCC[C@H]2C1	1310193064	PYDKPQMPYFBHDF-UWVGGRQHSA-N	280.759	2.503	0	50	CFAA	
Cc1ncc(C(=O)Nc2cccnc2C2CC2)s1	1333611878	PCRQLEMKFARQKH-UHFFFAOYSA-N	259.334	2.976	0	50	CFAA	
c1c[nH]c([C@H](NCC2CSC2)C2CCCCC2)n1	1775985337	SRWFKIQQZDUELK-CYBMUJFWSA-N	265.426	2.984	0	50	CFAA	
Fc1cccc(O[C@H]2COCC[C@@H]2NC2CCCC2)c1	1565530414	NGUQTQDOWQDPJJ-HOTGVXAUSA-N	279.355	2.894	0	50	CFAA	
CN(Cc1cccn1C)C(=O)c1cccnc1C(F)(F)F	170089387	MSWXLXCNECTRRA-UHFFFAOYSA-N	297.280	2.711	0	50	CFAA	
CC(=O)N1CC(=O)Nc2cc(C)ccc2[C@@H]1c1ccccc1	170618414	DZOROISMGWHICE-SFHVURJKSA-N	294.354	2.885	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O	675050397	SRZIWRUJWLMSFT-SDDRHHMPSA-N	283.368	2.887	0	50	CFAA	
Cc1noc([C@H]2CCN(CCOc3ccccc3C)C2)n1	583619777	GCIUZFDEZHEGTF-AWEZNQCLSA-N	287.363	2.555	0	50	CFAA	
O=C(CC1(O)CCCCC1)N1CCCC[C@@H]1c1ncc[nH]1	304423199	HLSXFTFDGYISCT-CYBMUJFWSA-N	291.395	2.549	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N(C)[C@@H]1CC(C)(C)OC1=O	585085695	BLQRZCGKKOQIDC-GFCCVEGCSA-N	290.363	2.861	0	50	CFAA	
COc1cc([C@@H](C)N[C@H]2C[C@H]3CC[C@H]2O3)ccc1F	110700647	XNARCRRPBCTHPL-QIRAZROLSA-N	265.328	2.805	0	50	CFAA	
Cc1c(CNCc2cnc(-c3ccco3)s2)cnn1C	193186291	VTBRJJKMPFSIRS-UHFFFAOYSA-N	288.376	2.735	0	50	CFAA	
COc1cc(Cl)ccc1-c1noc(Cn2ccnc2)n1	571850363	LBFRRKXAOMFLCP-UHFFFAOYSA-N	290.710	2.643	0	50	CFAA	
O=C(Nc1ccc(-c2cccc(O)c2)cc1)C1(O)CC1	1181531994	RSDNEYXNQAFWPM-UHFFFAOYSA-N	269.300	2.523	0	50	CFAA	
Cn1nccc1[C@@H]1CCC[C@H](NCc2ccccc2CO)C1	575827071	AKCYAVPSLXNDBR-PBHICJAKSA-N	299.418	2.728	0	50	CFAA	
FC(F)(F)c1noc(CN(Cc2ccncc2)C2CC2)n1	1529133871	DWWASFMUFISXCX-UHFFFAOYSA-N	298.268	2.648	0	50	CFAA	
CCc1occc1C(=O)N1CCCC[C@H](COC)C1	373769349	VCALWWLHZDZDEQ-LBPRGKRZSA-N	265.353	2.731	0	50	CFAA	
COc1ccc(CNC(=O)c2ccc(NC(C)=O)cc2)cc1	5378372	GUIWMHMPNFMEHT-UHFFFAOYSA-N	298.342	2.584	0	50	CFAA	biogenic
O=C(C1CCC1)N1CCc2[nH]nc(-c3ccccc3)c2CC1	1857677377	YWMDVWUETDMWPC-UHFFFAOYSA-N	295.386	2.804	0	50	CFAA	
N[C@@H]1CCCC12CCN(c1cnc3ccccc3n1)CC2	1857679328	UNEUUNOGAIMWSX-OAHLLOKOSA-N	282.391	2.728	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)c1ccc2scnc2c1	1857684010	VSQFCZPOLINBMV-LBPRGKRZSA-N	290.388	2.937	0	50	CFAA	
CC1=C(c2ccccc2)[C@H]1C(=O)NCc1cscn1	1857690447	DCIGIVCDLYFKDX-AWEZNQCLSA-N	270.357	2.863	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](NC(=O)/C=C/c1ccccc1)CCC2	1857693991	WAHAUMVKDRPICU-RUMSDORHSA-N	295.386	2.936	0	50	CFAA	
Cc1cccnc1CNC(=O)[C@H]1C[C@@H]1c1ccccc1	412039466	PUNNVCRKMQIKKL-CABCVRRESA-N	266.344	2.810	0	50	CFAA	
Fc1cc(I)cc(F)c1F	2507089	RLJXJUHMVYLIBW-UHFFFAOYSA-N	257.980	2.709	0	50	CFAA	in-vitro
CCO[C@H]1C[C@@H](NC(=O)c2ccccc2N)C12CCCC2	236973522	MGSRALBJHUOYDK-CABCVRRESA-N	288.391	2.736	0	50	CFAA	
COc1ccc(-n2cc(CNC3CC(F)(F)C3)cn2)cc1	449284738	PRNXSSZRPPMNRP-UHFFFAOYSA-N	293.317	2.768	0	50	CFAA	
O=C(CO)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1	336057268	GVXLVKFKQJCLMV-GFCCVEGCSA-N	287.281	2.751	0	50	CFAA	
CN(C(=O)N1CCC[C@@H](c2nccn2C)C1)C1CCCC1	239637115	BIVXZLJLDSVZMA-CYBMUJFWSA-N	290.411	2.594	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2ccccc2CO)c1	449642	HXYCHMZPVHKYDV-UHFFFAOYSA-N	271.316	2.505	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1	4662558	UCXAITHANWQUDR-QWRGUYRKSA-N	277.295	2.740	0	50	CFAA	
c1ccc(CCN[C@H]2CCc3ccccc3C2)nc1	23280157	GZYKCVCEAJAHJC-KRWDZBQOSA-N	252.361	2.771	0	50	CFAA	
Cc1ccc(NC(=O)NCC[C@@H]2CCCOC2)cc1	299786705	PESOXNNUIOWYND-ZDUSSCGKSA-N	262.353	2.933	0	50	CFAA	
Cc1ccccc1NC(=O)N1CCC2(CCNCC2)C1	67447313	OYNDGAYPZXPSHF-UHFFFAOYSA-N	273.380	2.602	0	50	CFAA	
CC[C@H](C)[C@@H](Nc1ncnc2ccccc12)C(=O)O	132675	BRVOHIWIBWLVIE-JOYOIKCWSA-N	259.309	2.541	0	50	CFAA	
O=C1C=C(N2CCCCC2)C(=O)N1c1ccc(Cl)cc1	286268	IKHJVSFOJDWIQB-UHFFFAOYSA-N	290.750	2.583	0	50	CFAA	
COc1ccc(-c2nc(-c3ccncc3)no2)cc1	289960	VTLMFXPYCLVBNY-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	biogenic
O=C(CCc1ccc(O)cc1)NCc1ccccc1	404028	OSPJHCUBEDDXIQ-UHFFFAOYSA-N	255.317	2.641	0	50	CFAA	biogenic
COc1ccc(CCNC(=O)c2ccc(C)cc2)cc1OC	407519	PIXQPCRMVZPSFH-UHFFFAOYSA-N	299.370	2.985	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccccc1	1164034	DYIFSGRJJMQHIL-AWEZNQCLSA-N	251.285	2.734	0	50	CFAA	
CCOC(=O)CCCCCNC(=O)c1ccccc1	1622195	JXZTVZVTQRBNEN-UHFFFAOYSA-N	263.337	2.540	0	50	CFAA	
CC(=O)c1ccc(OCc2ccc(C(=O)O)o2)cc1	2521393	LVRXELBJNRHQLM-UHFFFAOYSA-N	260.245	2.759	0	50	CFAA	
C[C@H](CCc1ccccc1)NC(=O)C(=O)Nc1ccccc1	2918319	LWHQSMKCAYZJCT-CQSZACIVSA-N	296.370	2.763	0	50	CFAA	
CCCOC(=O)NCCCCCCNC(=O)OCCC	4582946	MTUQBTMHQOTPRM-UHFFFAOYSA-N	288.388	2.819	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	102662719	NKIFEPSAPKQSQM-JUFZMCDQSA-N	277.339	2.898	0	50	CFAA	
CCc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)on1	20997302	GPBZKUNLYFQZJO-AWEZNQCLSA-N	285.347	2.999	0	50	CFAA	
CCc1cccc(CN2CCN(C[C@@H](C)O)[C@H](CC)C2)c1	346223683	LMTAVYPMAJFRNY-CRAIPNDOSA-N	290.451	2.526	0	50	CFAA	
CCCCN(CCCCO)C[C@H]1CCCN(C(C)C)C1	20864280	QHAUDDBHXNALJV-QGZVFWFLSA-N	284.488	2.981	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@H]2CC[C@@H]3C[C@H]3C2)cc1	421739625	DASIUDDNLPYAJD-ZACQAIPSSA-N	286.419	2.801	0	50	CFAA	
COc1ccc(C[C@H](C)N2CCSCC2)cc1OC	23282583	LXMGNIOMQUZFBD-LBPRGKRZSA-N	281.421	2.684	0	50	CFAA	
CCOc1ccc(/C=C2/SC(=N)NC2=O)cc1Cl	23128348	RIEBEELJWDIGGF-UXBLZVDNSA-N	282.752	2.877	0	50	CFAA	
C[C@@H]1COCC[C@H]1C(=O)N1CC(C)(C)[C@H]1c1ccncc1	349756957	ITFITYJIVMQLDF-BPLDGKMQSA-N	288.391	2.664	0	50	CFAA	
CCO[C@H](CC)c1n[nH]c(=O)n1-c1cccc(Cl)c1	65373142	SOMUZNMQHDPSOL-LLVKDONJSA-N	281.743	2.702	0	50	CFAA	
COC(=O)CNc1cccc(C(=O)c2ccccc2)c1	328589434	RDJHCHLZFBUESD-UHFFFAOYSA-N	269.300	2.503	0	50	CFAA	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CCC(=O)[C@H](C)[C@@H]21	252426444	BXRGGUXPWTWACZ-WOYAMJIASA-N	250.338	2.579	0	50	CFAA	endogenous,in-man
O=C(N[C@H]1CCN(C2CCCCC2)C1)c1ccccc1F	71772305	CVKDNKBOYVSFRO-ZDUSSCGKSA-N	290.382	2.963	0	50	CFAA	
Cc1ccc2cccc(C(=O)N3CCCC[C@@H]3[C@H](C)N)c2n1	237555537	ZXNAUERQQWPGOJ-XJKSGUPXSA-N	297.402	2.885	0	50	CFAA	
CC[C@H](NC(=O)[C@@H](CC(C)(C)C)NC)c1ccncc1	449133977	GIJSHYOYSVQQKN-UONOGXRCSA-N	277.412	2.673	0	50	CFAA	
O=C(NCCCSc1ccccc1)[C@@H]1CCCCO1	216216867	CTIGFDOJCTVLIN-AWEZNQCLSA-N	279.405	2.854	0	50	CFAA	
O=C(N[C@H]1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)[nH]1	262883166	KTKPEXWRPAFJTG-OCCSQVGLSA-N	298.342	2.665	0	50	CFAA	
NC(=S)N1N=C(c2cccs2)C[C@H]1c1ccccn1	35323106	AORPGWDSENVFNU-NSHDSACASA-N	288.401	2.538	0	50	CFAA	
N[C@@H](CNC(=O)c1ccccc1Nc1ccccc1)C1CC1	238028076	LHQVUDKMAGWNSQ-INIZCTEOSA-N	295.386	2.897	0	50	CFAA	
O=C([C@@H]1C[C@H]1C1CC1)N1CCC2(CCC(O)CC2)CC1	336306116	OEABWONWCCFKRD-LSDHHAIUSA-N	277.408	2.576	0	50	CFAA	
Cc1ncc([C@H](C)N[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)c(C)n1	374573423	CAUQLRPOHXMACT-KSZJFAHPSA-N	289.423	2.948	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@H]1c1ccc(F)cc1	241965700	UVAUSNQMFWZRRF-PMPSAXMXSA-N	290.382	2.530	0	50	CFAA	
CSCC(=O)NC[C@]1(c2ccccc2)CC1(C)C	219456536	IHFVFWKKGYDPPT-HNNXBMFYSA-N	263.406	2.834	0	50	CFAA	
O=C(Cc1cccnc1)N[C@H]1CCCc2sccc21	160193286	VIWXUQOCXPDIOG-ZDUSSCGKSA-N	272.373	2.879	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)c2ccoc2)C1	223648158	PXRWTYNUKWCUEZ-GFCCVEGCSA-N	251.326	2.558	0	50	CFAA	
O=C(O)CCC(=O)N(C/C=C/c1ccccc1)C1CC1	426716114	PHXZQVQZVDOQHW-QPJJXVBHSA-N	273.332	2.556	0	50	CFAA	
CN(C)Cc1ccc(-c2ncnn2-c2ccc(F)cc2)o1	91663558	VQIKSWLWFAMVHS-UHFFFAOYSA-N	286.310	2.728	0	50	CFAA	
CCc1oc(C(=O)N2CCCC[C@@H]2c2nc[nH]n2)cc1C	181355589	GNZPNXJOLKEJLN-LLVKDONJSA-N	288.351	2.636	0	50	CFAA	
CCCc1nnc(NC[C@H](C)n2nc(C)cc2C)o1	95370790	GADHECCUYSYVCC-NSHDSACASA-N	263.345	2.509	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H]2C(F)(F)F)[nH]n1	91755200	QEWXOUFWDKMHQX-JTQLQIEISA-N	275.274	2.529	0	50	CFAA	
CC[C@]1(CO)CCCN(C(=O)CCc2ccccc2)C1	91637051	UESFMRCYZMYSNX-KRWDZBQOSA-N	275.392	2.630	0	50	CFAA	
COc1cc(C)nc(NC(=O)c2ccoc2C2CC2)n1	298024102	UMYDFGPUQSMMNG-UHFFFAOYSA-N	273.292	2.516	0	50	CFAA	
Cn1nccc1-c1cccc(C[C@@H]2CCCCN2)c1	629697030	RSFREHIHOLWYLX-HNNXBMFYSA-N	255.365	2.772	0	50	CFAA	
C1CN(C2CSCCSC2)CC2(C1)CCOCC2	827603719	BYADLEQAANTTGU-UHFFFAOYSA-N	287.494	2.728	0	50	CFAA	
CC/C=C\CCCN1CCC[C@](CC)(C(N)=O)C1	822293511	CNKMNIKLBQQDTL-YVACAVLKSA-N	252.402	2.710	0	50	CFAA	
COc1cccc(C)c1C(=O)N(C)Cc1cscn1	824792704	UPQWUTZQJINCBP-UHFFFAOYSA-N	276.361	2.732	0	50	CFAA	
O=C(C1CCCC1)N1CCC(Nc2ncccc2F)CC1	584887169	NKSJNMJNUJVYSD-UHFFFAOYSA-N	291.370	2.814	0	50	CFAA	
O=C(O)[C@H]1CC12CCN(C(=O)OCc1ccccc1)CC2	65337393	FQFCMBUJUFOXNL-CYBMUJFWSA-N	289.331	2.510	0	50	CFAA	in-vitro
Cc1ccc(S(=O)(=O)N[C@@H]2CCCC3(C2)N=N3)c(C)c1	1875279584	BFQHOBBQDYGZMP-GFCCVEGCSA-N	293.392	2.686	0	50	CFAA	
CCN(CC)Cc1ccc(NC(=O)[C@H]2CCOC2)cc1	170605297	OTMXDCHGIGJOEJ-AWEZNQCLSA-N	276.380	2.503	0	50	CFAA	
C[C@H](C(=O)NC1CCCC1)N1CCCC(C)(C)CC1	170639833	XRBGRPYEYKHOOS-CYBMUJFWSA-N	266.429	2.946	0	50	CFAA	
CCO[C@H]1C[C@@H]1NC(=O)CCCOc1ccc(Cl)cc1	170614972	KGKOISARDCIUNU-KBPBESRZSA-N	297.782	2.793	0	50	CFAA	
C[C@@H]1CC(=O)C[C@@H](C)N1C(=O)OCc1ccccc1	91368694	VOMHDOIRSYDCPL-VXGBXAGGSA-N	261.321	2.765	0	50	CFAA	in-vitro
Cc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)o1	638881288	JYCVUURPNWBCAP-UHFFFAOYSA-N	271.320	2.870	0	50	CFAA	
COc1ccc(CC(=O)N2CC3CC2(C(F)(F)F)C3)cc1	411123983	UUEYSKLPQXGUMQ-UHFFFAOYSA-N	299.292	2.791	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1F)c1nnnn1C1CC1	191573668	VXCNYBDVRQLVDI-ZETCQYMHSA-N	282.706	2.941	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@H]1CC[C@H]1c1ccccc1	195535434	OVBSTHHKNDQMLE-GJZGRUSLSA-N	254.333	2.999	0	50	CFAA	
CCc1c(C)noc1NC(=O)CCc1cccnc1	1506405747	DMSUYWAQASWDRE-UHFFFAOYSA-N	259.309	2.512	0	50	CFAA	
COCCC1(c2noc([C@@H]3CCCOCC3)n2)CCC1	333667237	MNKJZVHPVWDLMF-GFCCVEGCSA-N	280.368	2.812	0	50	CFAA	
Brc1cncc(N[C@H]2C[C@H]3CC[C@H]2O3)c1	252716541	YSLPGNZRSWKRMU-OUAUKWLOSA-N	269.142	2.576	0	50	CFAA	
CN(C)Cc1nnc(N2CCC(c3ccccc3)CC2)o1	1772710693	QYLYPRFNDRPBOK-UHFFFAOYSA-N	286.379	2.515	0	50	CFAA	
CC(C)N(C(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(C)C	5016916	SNBZINYNRFAMQQ-AWEZNQCLSA-N	288.391	2.685	0	50	CFAA	
CCONC(=O)Nc1ccccc1Br	5953328	RYJLAIBDRGXBNI-UHFFFAOYSA-N	259.103	2.522	0	50	CFAA	
CCCN1C(=O)COc2ccc(-c3csc(N)n3)cc21	11731221	DOXWFXJPMWWDEN-UHFFFAOYSA-N	289.360	2.528	0	50	CFAA	
O=C(COc1ccccc1F)NCc1ccccc1F	14789943	YRMAFULUKSKFHM-UHFFFAOYSA-N	277.270	2.660	0	50	CFAA	
O=Cc1cc(Cl)ccc1OCCCn1ccnc1	19094070	DXOQWZBYAUXUHP-UHFFFAOYSA-N	264.712	2.818	0	50	CFAA	
NC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1	116445	KLTMSEYIWNFFOV-UHFFFAOYSA-N	280.283	2.784	0	50	CFAA	
CO[C@@H]1C[C@H](N(C)C(=O)c2ocnc2C2CC2)C12CCC2	333960432	LCRRESTWEPGTFW-NWDGAFQWSA-N	290.363	2.582	0	50	CFAA	
CCN(C)c1ccc(CNCc2ccc3c(c2)OCO3)cn1	242047821	VQJFTXFSSJPPFA-UHFFFAOYSA-N	299.374	2.556	0	50	CFAA	
Cc1ncccc1CNC[C@@H](O)[C@H](C)c1ccccc1	657795764	OEVROAYZYSCCJK-CXAGYDPISA-N	270.376	2.644	0	50	CFAA	
CS[C@@H]1CC[C@H](NC(=O)N[C@H]2COc3ccccc32)C1	245281301	ANSZQWQCRZRWCN-LOWVWBTDSA-N	292.404	2.703	0	50	CFAA	
CC(=O)N1CC[C@H](NCc2cccc(O)c2)c2ccccc21	677426546	XDGVTGJKRZFWKB-KRWDZBQOSA-N	296.370	2.980	0	50	CFAA	
Cc1cc(-c2cccc(CC(=O)O)c2)cn2ccnc12	1242263677	MIXAWEKTGOMTAW-UHFFFAOYSA-N	266.300	2.937	0	50	CFAA	
C=CC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc(F)cc1	1120463102	VPUIPKGSJRUUQI-CYBMUJFWSA-N	279.311	2.511	0	50	CFAA	
O=C1[C@@H]2[C@@H](C(=O)N1CCC1=CCCCC1)[C@H]1C=C[C@H]2C1	100293613	IBFHJIIKIQBQFW-AJNGGQMLSA-N	271.360	2.684	0	50	CFAA	
COCCCNC(=O)CSc1ccc(Cl)cc1	2966086	KNNCOGLDKPJCHD-UHFFFAOYSA-N	273.785	2.585	0	50	CFAA	
O=C(COc1ccccc1F)Nc1ccccc1F	8289021	AUHKGXRTMHCREB-UHFFFAOYSA-N	263.243	2.982	0	50	CFAA	
CCc1nc2c(s1)[C@H](N(C)Cc1cn(C)cn1)CCC2	660099453	HVCSZGHBFRKOOK-CYBMUJFWSA-N	290.436	2.948	0	50	CFAA	
Cc1nn(C)c(C)c1CN1CCC[C@@H]1c1cccnc1	335959315	WGVVQMJBHUMCGV-MRXNPFEDSA-N	270.380	2.769	0	50	CFAA	
O=C(O)Cc1cccc(-c2ccc3c(n2)CCC3)c1	1242260670	YUSGSAGTWNFUDS-UHFFFAOYSA-N	253.301	2.864	0	50	CFAA	
Cc1nn(Cc2ccc(C3CCCCC3)cc2)c(=O)n1C	2325864746	YUWNDRZDNFYINM-UHFFFAOYSA-N	285.391	2.986	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(F)ccc2N)C1	118832268	UYWBHQMQBNDLMI-LLVKDONJSA-N	296.342	2.796	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)COc2cccc(C)c2)cc1	47241	HCAIFOOJVWSKCO-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
Cc1cccc(NC(=O)NC(=O)C(F)(F)F)c1C	81873	QBRQLQSVGYFYNX-UHFFFAOYSA-N	260.215	2.514	0	50	CFAA	
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1	186615	IETHGGFEOQKLBG-UHFFFAOYSA-N	259.305	2.569	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccc(C)cc2)C1	294396	NJTNWIURFFHANU-HNNXBMFYSA-N	261.365	2.770	0	50	CFAA	
COc1ccc2c(c1)CC[C@@](C)(CCC(=O)O)C2=O	404540	PRDMTQQQIMROAR-HNNXBMFYSA-N	262.305	2.695	0	50	CFAA	
NC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1	609613	HCLVQYHLCDDNPJ-UHFFFAOYSA-N	291.257	2.708	0	50	CFAA	
O=C(NCCC1=CCCCC1)[C@H]1COc2ccccc2O1	784235	VEMNPLXEYMOXCF-MRXNPFEDSA-N	287.359	2.833	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)C(=O)NC1CCCCC1	2494682	MBWOXKFYYVGJBY-UHFFFAOYSA-N	280.755	2.727	0	50	CFAA	
NCCc1ccc(-c2ccc3c(c2)CNCC3)cc1	2356143465	IUVNOVOOLCBNAZ-UHFFFAOYSA-N	252.361	2.501	0	50	CFAA	
COc1cc2c(cc1-c1cccc(-n3cnnc3)c1)OCO2	2356149690	QQCWZHXDOOQWLG-UHFFFAOYSA-N	295.298	2.672	0	50	CFAA	
CCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1	2746982	DHVJHVZEMKOIIF-UHFFFAOYSA-N	299.330	2.686	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)NCc1ccco1	2725894	VTZONNRQKLTGOV-UHFFFAOYSA-N	267.687	2.931	0	50	CFAA	
CCCN1CCC[C@@]2(CCCN2Cc2nccs2)C1=O	2356165740	HWRIYUSZQHWYIC-OAHLLOKOSA-N	293.436	2.510	0	50	CFAA	
O=C(O)[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O	6769838	DUIUKBXBDVBIDC-CQSZACIVSA-N	285.274	2.607	0	50	CFAA	
CC(=O)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1	9141377	HWGACCNOKQELPZ-UHFFFAOYSA-N	266.304	2.687	0	50	CFAA	
CCOC(=O)c1cccc(OC(=O)c2ccco2)c1	9880755	SULWDYCQVKGAPT-UHFFFAOYSA-N	260.245	2.676	0	50	CFAA	
COCCOc1cccc(NC(=O)C(C)(C)C)c1	10155133	UYFBQMFATJKUQP-UHFFFAOYSA-N	251.326	2.696	0	50	CFAA	
O=C(CCN1CCSCC1)Nc1ccc2c(c1)CCC2	171628520	VITBYJQSSAOFAX-UHFFFAOYSA-N	290.432	2.553	0	50	CFAA	
CCN1CCN(CCOc2ccc3ccccc3c2)CC1	20390123	VXQKIXHOZCIRCH-UHFFFAOYSA-N	284.403	2.856	0	50	CFAA	
O=C(O)[C@H]1CC=C(Cl)C[C@@H]1C(=O)NC1CCCCC1	4949665	OUULHQDOHGXNAE-RYUDHWBXSA-N	285.771	2.669	0	50	CFAA	
COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1	22113697	CFWSKJOGTKJXPT-AWEZNQCLSA-N	292.379	2.577	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c(=O)[nH]1	67805111	TZKBXHANDGNZBU-HNNXBMFYSA-N	296.370	2.703	0	50	CFAA	
Cc1cnc(CCCc2nc(-c3cscn3)no2)o1	351119802	SXYAMZURSDVENV-UHFFFAOYSA-N	276.321	2.665	0	50	CFAA	
Cc1nccc(-c2ccccc2)c1C(=O)N[C@@H]1CC[C@@H](N)C1	71315523	KIVBQLRJPIRNLB-HUUCEWRRSA-N	295.386	2.667	0	50	CFAA	
COc1ccccc1OCCCCN1C[C@H](C)O[C@@H](C)C1	20118701	SGZOVOBZCNFWSZ-GJZGRUSLSA-N	293.407	2.963	0	50	CFAA	
CC(C)c1cc(C(=O)NCC2(C3CC3)CC2)cc(O)n1	121685028	CDMCXFBNOVITPU-UHFFFAOYSA-N	274.364	2.831	0	50	CFAA	
CCCn1cc(CN2CCOCc3ccccc32)cn1	356333193	ACQZKIFMCKPIKL-UHFFFAOYSA-N	271.364	2.830	0	50	CFAA	
Cc1ccccc1NC(=O)c1c(Cl)c(C)nn1C	1002369	FECGEOKWAKMCKD-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
Cc1cc(CN(C)C)c(O)c(CCc2ccccc2)n1	1227732	AQURLPLITQIKJR-UHFFFAOYSA-N	270.376	2.942	0	50	CFAA	biogenic
Cc1cc(C)nc(NCc2cc(-c3cccnc3)no2)n1	32541496	ZGSXWPFQRBCKMB-UHFFFAOYSA-N	281.319	2.756	0	50	CFAA	
CN1CCC(CC(=O)NCCSC2CCCCC2)CC1	72117632	REYQMCVQSDUGKL-UHFFFAOYSA-N	298.496	2.900	0	50	CFAA	
Cc1noc([C@@H](C)NC(=O)N(C)[C@H](C)c2cccs2)n1	332355919	WOSDJTANTIXXIR-RKDXNWHRSA-N	294.380	2.903	0	50	CFAA	
COC[C@@H]1CCCN1Cc1ccc(-n2cccn2)cc1C	216127224	IIVWUAYMLGUDSL-KRWDZBQOSA-N	285.391	2.792	0	50	CFAA	
Cc1coc(CC(=O)O)c1C(=O)NC1(c2ccccc2)CC1	262897833	IKLFHPPWMQFWCV-UHFFFAOYSA-N	299.326	2.634	0	50	CFAA	
COc1ccc(CN(C)c2cc(C)nc3ccnn23)cc1	72457837	CEYPVAPCZSAVJE-UHFFFAOYSA-N	282.347	2.683	0	50	CFAA	
O=C(CCO)N1CCC[C@@H](CCc2c(F)cccc2F)C1	71752658	ODBBAAYOKVBNRD-LBPRGKRZSA-N	297.345	2.518	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](C)c2nc(C)sc2C)nc(C)n1	223905977	ICDPITNQKFJAJF-QMMMGPOBSA-N	290.392	2.658	0	50	CFAA	
Cc1ccc(CN(C)CCN(C)C)c2cccnc12	223127028	GOEMCJQLHIXHIF-UHFFFAOYSA-N	257.381	2.537	0	50	CFAA	
CCC[C@@]1(NC(=O)c2cccc3c2CCC3)CCOC1	342617042	OVOYONHNDGLSLI-QGZVFWFLSA-N	273.376	2.864	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)NC[C@@H]1CCOC1	43173757	ASFPOIITYBEOAE-JTQLQIEISA-N	268.744	2.806	0	50	CFAA	
COc1ccnc(C(=O)N[C@H](c2cccc(C)n2)C2CC2)c1	426408931	KOPJYJOBIOYVMI-INIZCTEOSA-N	297.358	2.675	0	50	CFAA	
NC(=O)Cn1cc(-c2cccc3c2oc2ccccc23)cn1	426649796	WTQPJVHNVSOIQP-UHFFFAOYSA-N	291.310	2.935	0	50	CFAA	
COc1ccc(-c2ncccc2C(=O)N(C)C)cc1F	97301394	PPRYYPQZWNLFCQ-UHFFFAOYSA-N	274.295	2.598	0	50	CFAA	
CCc1nc(-c2c(F)cccc2OC(C)C)n(C)n1	426689362	ZBGPCDGEHHALQS-UHFFFAOYSA-N	263.316	2.971	0	50	CFAA	
CC(C)n1ccnc1C1CCN(C(=O)c2ccncc2)CC1	95505596	BMEJWYKFDMPUKQ-UHFFFAOYSA-N	298.390	2.879	0	50	CFAA	
Cn1nccc1-c1ccc(-c2ccc(F)cc2)nn1	426657007	SISLWSBANFIZEE-UHFFFAOYSA-N	254.268	2.683	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCc1ccc(C(=O)O)o1	426526868	MOTAKLDWVVAGHE-LBPRGKRZSA-N	299.326	2.714	0	50	CFAA	
Cc1c(-c2ccccc2)n[nH]c1-c1nc([C@@H]2CCOC2)no1	96140443	WUANTJFGCOPQCN-GFCCVEGCSA-N	296.330	2.939	0	50	CFAA	
O=C(O)c1ccc2ncc(Br)cc2c1	95098176	DKBPYVBSEJLPIR-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CC[C@]1(CO)CCCN(C(=O)c2sc(C)cc2OC)C1	91951948	WHKDBHPNJYZSOR-HNNXBMFYSA-N	297.420	2.690	0	50	CFAA	
Cc1ccnc([C@@H](NC(=O)c2ncoc2C)C2CC2)c1	534631051	ZQONBTVMUYGXOO-AWEZNQCLSA-N	271.320	2.568	0	50	CFAA	
Cc1c(Cl)cccc1CNC(=O)NC1(CO)CCCC1	534590041	IDTVSEORYQQPHN-UHFFFAOYSA-N	296.798	2.753	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)Nc1cccc(CN)c1	299793266	IFHDGHYFTSQJIQ-HNNXBMFYSA-N	291.395	2.568	0	50	CFAA	
O=C(O)c1cccc(C(=O)N2CCCC[C@H]2C(F)F)c1	630293360	ROPXJWZERCWCCV-NSHDSACASA-N	283.274	2.645	0	50	CFAA	
CC[C@H](NC(=O)c1cccc(N)n1)c1nc(C)c(C)s1	584900837	WNJUIIWRLVTBJD-JTQLQIEISA-N	290.392	2.618	0	50	CFAA	
Cc1cccnc1C[C@@H](C)NC(=O)c1ncoc1C(C)C	584900020	MITSMANGXMSEBH-GFCCVEGCSA-N	287.363	2.862	0	50	CFAA	
Fc1cccc(-n2cc(CN[C@H]3CCCSC3)cn2)c1	584895470	SXIREVOXQLJFKQ-AWEZNQCLSA-N	291.395	2.997	0	50	CFAA	
CC[C@@H](C(=O)NC1CCCC1)N(C)Cc1ccnc(C)c1	670450968	AXZYGYWDTNNFCF-INIZCTEOSA-N	289.423	2.659	0	50	CFAA	
CCc1nnc2n1N=CC=C(c1ccccc1)S2	675010745	XCPGYNRPADFIQI-UHFFFAOYSA-N	256.334	2.821	0	50	CFAA	
COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)cc2)c1	65350662	UAMLTJMFKRDNQB-UHFFFAOYSA-N	272.256	2.759	0	50	CFAA	in-vitro
CCOC(=O)/C=C1/CCN(C(=O)OC(C)(C)C)C[C@H]1C	757190450	KNIOLTNCFSJJDZ-ZGSOTFDTSA-N	283.368	2.753	0	50	CFAA	
COc1cc(CN[C@@H]2Cc3ccccc3[C@H]2N)ccc1F	1551401663	JAALDNLFRXETQA-NVXWUHKLSA-N	286.350	2.549	0	50	CFAA	
C=CC(=O)N(C)Cc1cc(F)cc(C(F)(F)F)c1	1875368049	LVBYFZKPKODKJQ-UHFFFAOYSA-N	261.218	2.989	0	50	CFAA	
C=CC(=O)N(Cc1ccc(C)cc1Cl)[C@H]1C[C@@H](O)C1	1875382967	ZOKOZEJZNOGILI-BETUJISGSA-N	279.767	2.686	0	50	CFAA	
CCn1ncc(NC(=O)c2ccc(C(F)(F)F)nc2)c1C	874819606	GSCLLKJXXRXCBX-UHFFFAOYSA-N	298.268	2.878	0	50	CFAA	
C/C(=C\c1ccc(C)cc1)C(=O)N1CCc2noc(N)c2C1	1775994400	IKSXSSALQVIYDW-FMIVXFBMSA-N	297.358	2.553	0	50	CFAA	
CCS[C@H]1CC[C@@]1(O)CNc1ccnc(C(C)(C)C)n1	170652876	HLLSJAFGDCKUMD-XHDPSFHLSA-N	295.452	2.833	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Cl)cc2O)C[C@H](C2CC2)O1	279569295	YRTRKZCYIHRBMJ-LKFCYVNXSA-N	295.766	2.685	0	50	CFAA	
O=C(O)C[C@@H]1CCCCN1C(=O)CC1=CCCCC1	110534459	LPVKIPIFFJZQBO-ZDUSSCGKSA-N	265.353	2.733	0	50	CFAA	
CS(=O)(=O)c1ccsc1NC(=O)C[C@H]1C=CCCC1	188090890	VLTBYDCCJWMCGQ-JTQLQIEISA-N	299.417	2.837	0	50	CFAA	
CCCOC1(CNC(=O)c2snnc2C)CCCCC1	190551608	RMRBWKYAAZQFLQ-UHFFFAOYSA-N	297.424	2.706	0	50	CFAA	
Cc1ccn2c(CNc3cccc(CO)c3)cnc2c1	191946045	BVHNPQAWKRCEAB-UHFFFAOYSA-N	267.332	2.747	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@H]1Cc1ccccc1	192563709	GNIXVOSHFSGFPD-INIZCTEOSA-N	297.402	2.803	0	50	CFAA	
CN(C)C(=O)c1cccc(NCCCC[C@@H]2CCCO2)n1	1506414600	QTLZBBUVCXJNAX-CYBMUJFWSA-N	291.395	2.545	0	50	CFAA	
O[C@@]1(C(F)(F)F)CC(/C=C/c2cccs2)=NO1	61002	TUQUXNZUPSNVBH-NWALNABHSA-N	263.240	2.789	0	50	CFAA	
c1cc(CCn2ccnc2-c2nccs2)ccn1	1875244197	CTKICOQMLRYSRU-UHFFFAOYSA-N	256.334	2.644	0	50	CFAA	
Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCCO3)s2)cc1	1529179594	DAMJCYCICNIQQB-NSHDSACASA-N	289.360	2.631	0	50	CFAA	
c1cc(C[C@@H]2COC[C@@H]2NC2CCCCCC2)ccn1	1529118201	GEONMNIDGXEVMB-WBVHZDCISA-N	274.408	2.952	0	50	CFAA	
CCOC(=O)Nc1c(C(=O)OC)sc2ncccc12	9482645	RLAOIISPDGNQRA-UHFFFAOYSA-N	280.305	2.651	0	50	CFAA	
CC[C@@H](NC(=O)c1ccns1)c1ccc(C)cn1	1857681774	APMNHYIQPJGKQD-SNVBAGLBSA-N	261.350	2.728	0	50	CFAA	
CC1(c2noc(-c3ncn(C(C)(C)C)n3)n2)CCC1	1616035869	AOEHQRUIXVAEHR-UHFFFAOYSA-N	261.329	2.525	0	50	CFAA	
C[C@H](O)CNCc1ccccc1OCc1ccccc1F	5911942	ZPPDEDVQDDIOQP-ZDUSSCGKSA-N	289.350	2.875	0	50	CFAA	
COc1ccc(CNCCCOC(C)C)cc1OC	13717826	IJBBQIMJTRFVEB-UHFFFAOYSA-N	267.369	2.609	0	50	CFAA	
CCCc1c(-c2ccccc2)[nH]c2nc(CC)nn2c1=O	18240804	XUQLAMOUXJRCPN-UHFFFAOYSA-N	282.347	2.600	0	50	CFAA	
Cc1cc(NC(=O)CCC2CCOCC2)ccc1C(=O)O	237697926	PPZXABADOQICQQ-UHFFFAOYSA-N	291.347	2.839	0	50	CFAA	
CCOc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O	307301	BXMZZSHWSMMCFA-NWDGAFQWSA-N	289.331	2.691	0	50	CFAA	
COC(=O)c1cc(C=O)c2sc3ccccc3n12	451548	QFKKKSBJQJKZIG-UHFFFAOYSA-N	259.286	2.753	0	50	CFAA	in-vitro
Cc1cc(OCn2ccc(C(=O)O)n2)cc(C)c1Cl	2535536	GMLXPNBIOKEBMA-UHFFFAOYSA-N	280.711	2.888	0	50	CFAA	in-vitro
CCOC[C@@H]1CCCCN1C(=O)NCc1ccccc1	313480051	GDFIFTFHRUFKPW-HNNXBMFYSA-N	276.380	2.787	0	50	CFAA	
O=C(O)c1cc(-c2ccc(Br)cc2)[nH]n1	8699906	QEOVHDPWTQAMLB-UHFFFAOYSA-N	267.082	2.537	0	50	CFAA	in-vitro
Cc1ccc([C@H](C)NC(=O)N(C)C[C@H]2CCC[C@H]2O)s1	252477067	HOQRAIKLZDQSPE-YNEHKIRRSA-N	296.436	2.920	0	50	CFAA	
CCC[C@@H](C)NC(=O)[C@H]1CCCN(Cc2ccns2)C1	585141172	QQGOSDIVRMIIEX-OLZOCXBDSA-N	295.452	2.660	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1	387180	WVXXLLMAIGSBPU-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
OC[C@@H]1CCCC[C@@H]1N[C@@H]1CCOc2ccccc21	223858499	OYXYHSTZPNAVOP-AEGPPILISA-N	261.365	2.651	0	50	CFAA	
Cc1nc(CN2CCO[C@@H](c3cccs3)C2)c(C)o1	660005757	VPVUOHIQKUSAHT-CYBMUJFWSA-N	278.377	2.926	0	50	CFAA	
O=C1CCc2ccc(NC(=O)c3cccs3)cc2N1	1425336	WRYKFVXWHNGYRC-UHFFFAOYSA-N	272.329	2.885	0	50	CFAA	
CCCC[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	2115033	LOAYYFBVBSBPOW-UONOGXRCSA-N	272.348	2.998	0	50	CFAA	biogenic
C[C@@H](Oc1ccccc1)c1nnnn1Cc1cccs1	2325822088	CLPQWSLFSHCPEU-LLVKDONJSA-N	286.360	2.923	0	50	CFAA	
Cc1ccc(F)nc1NC(=O)Nc1cnn(CC2CC2)c1	2325890785	XNJXJFYTJLIUQO-UHFFFAOYSA-N	289.314	2.780	0	50	CFAA	
C[C@](O)(c1nc(-c2ccc3nc[nH]c3c2)no1)C1CCC1	896097803	WDBOATQHZINEST-OAHLLOKOSA-N	284.319	2.621	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1	30060	FMIYEKKQPDAYIE-UHFFFAOYSA-N	268.316	2.922	0	50	CFAA	
Cc1cc(C)nc(SCc2ccc(C(=O)O)o2)n1	122958	HWENPASLBBETFY-UHFFFAOYSA-N	264.306	2.677	0	50	CFAA	
Fc1ccc(-c2cc(C(F)(F)F)n3ncnc3n2)cc1	204486	MDCIXZPEZSHFSE-UHFFFAOYSA-N	282.200	2.949	0	50	CFAA	
COc1ccc(CC(=O)O[C@@H](C)CN2CCCCC2)cc1	250431	VQXJELAYBFYCMM-AWEZNQCLSA-N	291.391	2.655	0	50	CFAA	
O=C1N[C@@H](C(c2ccccc2)c2ccccc2)CO1	403285	QEOCTJMBYZNEJH-CQSZACIVSA-N	253.301	2.927	0	50	CFAA	
OC[C@@H]1CCCN(Cc2ccc(-c3cccnc3)o2)C1	2356137094	FMGWOBUNQUTGNH-CYBMUJFWSA-N	272.348	2.546	0	50	CFAA	
Cc1ccc(Cl)c(OCC(=O)Nc2nncs2)c1	2872842	DHTKEYRSSRYPSW-UHFFFAOYSA-N	283.740	2.517	0	50	CFAA	
C[C@@H](O)CNCCOc1ccccc1-c1ccccc1	2880813	WGROJIRSFGNJDF-CQSZACIVSA-N	271.360	2.703	0	50	CFAA	
COCCCNC(=O)c1cc(Cl)ccc1Cl	2932422	UXWJFMZQCNPDAC-UHFFFAOYSA-N	262.136	2.760	0	50	CFAA	
COc1cc(C)c(S(=O)(=O)n2ccnc2)cc1C(C)C	4385853	XXQRCBXXNPTELX-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N[C@@H](C)[C@H]1CCCO1	6725379	DPGGITDSHXMLNQ-WCQYABFASA-N	278.352	2.693	0	50	CFAA	
FC(F)(F)CCN1CCC(n2cc(C3CC3)nn2)CC1	55383036	WNMOQLWAFFBOJQ-UHFFFAOYSA-N	288.317	2.745	0	50	CFAA	
Cc1noc2nc(C3CC3)cc(C(=O)NCc3ccco3)c12	9313835	AARWKOGHWSILMA-UHFFFAOYSA-N	297.314	2.932	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)Cc2ccccc2O)c1	55120497	JZLCGDKGCQGQEZ-CQSZACIVSA-N	298.386	2.728	0	50	CFAA	
CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1CC(=O)O	55325747	KYAIAELSBSJIJD-INIZCTEOSA-N	272.348	2.808	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)C[C@@H]1C=CCC1	249691127	LBYAHKCQUBZAAZ-BZUAXINKSA-N	276.424	2.818	0	50	CFAA	
Cc1nc[nH]c1CN[C@@H]1CCCN(CC2CCCCC2)C1	20920707	KFZOIRWSZBUNCG-MRXNPFEDSA-N	290.455	2.852	0	50	CFAA	
C/C(=C\c1ccco1)CN(C)Cc1snnc1C	65382544	QSCMPIZNXGIUKU-JXMROGBWSA-N	263.366	2.975	0	50	CFAA	
CC[C@H](NC(=O)C(C)C)c1ccc(OC)c(OC)c1	72446912	BLIRQCDKIYITFZ-LBPRGKRZSA-N	265.353	2.927	0	50	CFAA	
C[C@@H]1CC[C@]2(CCN(C(=O)c3cccc4nn[nH]c34)C2)C1	119148825	NNLUHUAQMQICRM-BZNIZROVSA-N	284.363	2.610	0	50	CFAA	
c1ccc(-c2noc(-c3onc4ccccc34)n2)nc1	20905880	YNZAORSCTMBMLA-UHFFFAOYSA-N	264.244	2.940	0	50	CFAA	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F	1424351	LREGUYLFPPELLU-UHFFFAOYSA-N	291.347	2.886	0	50	CFAA	
Cc1cc(C)c(C)c(C(=O)NCCc2c[nH]cn2)c1C	63855648	IXKWSIADUCDLDC-UHFFFAOYSA-N	271.364	2.616	0	50	CFAA	
C[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1	253369813	IJKMUPPBVJPFIA-JIMOISOXSA-N	295.766	2.813	0	50	CFAA	
O=C(O)c1ccccc1CN1CCC[C@@H](c2ccncn2)C1	215958034	HOCNWBDPDBCYCC-CQSZACIVSA-N	297.358	2.554	0	50	CFAA	
NC[C@@H]1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)C1	328596395	MUAYERPIBZMMKC-YEZKRMTDSA-N	299.201	2.814	0	50	CFAA	
Cc1cc(F)cc(NC(=O)N2CC[C@H](N3CCCC3)C2)c1	152998147	WNQYJENKKMQAOD-HNNXBMFYSA-N	291.370	2.836	0	50	CFAA	
O=C(CCc1ccsc1)N1CCC(n2cccn2)CC1	363222778	OYIGLRTWZDFERC-UHFFFAOYSA-N	289.404	2.741	0	50	CFAA	
C[C@H]1CN(C(=O)[C@@H]2SCCc3sccc32)C[C@@H](C)O1	180714291	JDHMAYDQYRJVHJ-GBIKHYSHSA-N	297.445	2.714	0	50	CFAA	
Cc1ccc(CCn2ccnc2-c2[nH]cnc2C)o1	72165344	XHVWAFWTGLBZPM-UHFFFAOYSA-N	256.309	2.726	0	50	CFAA	
CC(C)(C)C(=O)Nc1ncc(C2CCNCC2)s1	262279393	LMARTGYUXQVCAL-UHFFFAOYSA-N	267.398	2.595	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCC(N)CC2)cc1Cl	237816721	FDVBQCXSRCFENA-SNAWJCMRSA-N	278.783	2.611	0	50	CFAA	
O=C(C[C@@H]1CCCCO1)Nc1cccc(-c2cn[nH]c2)c1	129654067	JIJZUIBSHCOTFA-HNNXBMFYSA-N	285.347	2.974	0	50	CFAA	
Cc1nnc(NC[C@H]2CCN(c3ccc(F)cc3)C2)s1	77193266	TXFDNXSLPISBHB-LLVKDONJSA-N	292.383	2.924	0	50	CFAA	
Cc1noc(C)c1CCCNC(=O)c1cc(C(C)C)on1	82166773	FOWMVHAYHDVXBG-UHFFFAOYSA-N	291.351	2.765	0	50	CFAA	
CN(C(=O)OC(C)(C)C)C1CCC2(CC1)OCCO2	84193673	XMKLWXFKSVLDJR-UHFFFAOYSA-N	271.357	2.539	0	50	CFAA	
Cc1cccc(Cl)c1C(=O)N[C@H]1C[C@@H]2OCC[C@H]12	220020304	VBYNUGYDPMHZSZ-USWWRNFRSA-N	265.740	2.556	0	50	CFAA	
CC[C@H](C)N(C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)[C@@H](C)CC	239235658	WLIDIKLNUTUYIS-GXYBRJDSSA-N	293.407	2.935	0	50	CFAA	
O=C1CCCCN1Cc1cccc(OC(F)F)c1	95530655	DJSHBPDYUMGJKW-UHFFFAOYSA-N	255.264	2.801	0	50	CFAA	
COC(=O)/C=C/c1ccc(Br)c(OC)c1	97757123	OOLJRDDXAAJQGP-GQCTYLIASA-N	271.110	2.644	0	50	CFAA	
Cn1ccnc1CN[C@@]1(C)CCCc2ccccc21	335035374	OKFXSPQRBKBEND-INIZCTEOSA-N	255.365	2.761	0	50	CFAA	
CC1(C)[C@H](NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)[C@H]2CCO[C@H]21	247193201	MMWLFCQGGQQWAX-UNXFNURESA-N	277.408	2.742	0	50	CFAA	
CC(C)C[C@]1(CO)CCCN(C[C@H]2CC[C@@H](N)CC2)C1	243901875	BFAOUEIXMYXTJV-IXDOHACOSA-N	282.472	2.625	0	50	CFAA	
Fc1cccc(COc2ncc(Br)cn2)c1	255187718	GJVXFQBUNQKTPK-UHFFFAOYSA-N	283.100	2.957	0	50	CFAA	
CC1(C)C[C@H]2[C@H](O)C[C@H]1C[C@H]2O[C@H]1CCCCO1	257357308	NHPPFQUCJOGAQU-QNSTZXKLSA-N	254.370	2.715	0	50	CFAA	
Clc1cccc(N2CC[C@@H](CNC3CCOCC3)C2)c1	534676955	NUJWMKWMYDPTDY-ZDUSSCGKSA-N	294.826	2.935	0	50	CFAA	
CCOCCC(=O)NCc1sc(C(C)C)nc1C	299783869	REVJUPWULNANBN-UHFFFAOYSA-N	270.398	2.618	0	50	CFAA	
O=c1c2cccc(F)c2ncn1[C@@H]1C[C@@H]2CC[C@H]1C2	584904214	CNQOZPFTWSAJGN-GBIKHYSHSA-N	258.296	2.897	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)c1cccc(Cl)c1	269093752	XQHIYFUTGKJJKB-BXKDBHETSA-N	281.739	2.519	0	50	CFAA	
CC(C)[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1	686790442	XZTDPALXIHJPMW-OAHLLOKOSA-N	279.336	2.802	0	50	CFAA	
CC(=O)N[C@H](C1=N[C@@H](Cc2ccccc2)CO1)C(C)(C)C	685965966	QBWYBXQVVVSUFN-LSDHHAIUSA-N	288.391	2.577	0	50	CFAA	
Cc1ccccc1[C@H](O)CNCc1cccc2c1CCOC2	872223320	GNCVYCUAHQVERX-LJQANCHMSA-N	297.398	2.891	0	50	CFAA	
Cc1nc(N[C@@H](CO)C2CCCC2)cc(-c2ccccn2)n1	1875260484	ZJPAZBITNIBOCL-INIZCTEOSA-N	298.390	2.810	0	50	CFAA	
C[C@H](N[C@H]1CC[C@H](Nc2ccccn2)CC1)[C@@H]1CCOC1	1875338868	OJDIKYJZXMIHLW-FZKCQIBNSA-N	289.423	2.819	0	50	CFAA	
CC(C)C[N@]1C[C@@H]1COc1ccc2c(c1)C[C@H](C)O2	1875378637	IPJAIZXQPBMARS-DXCKQFNASA-N	261.365	2.729	0	50	CFAA	
C=CC(=O)N[C@H](Cn1ccnc1)c1ccc(C)cc1C	1776000340	VFEIXOSTOBFAMQ-OAHLLOKOSA-N	269.348	2.543	0	50	CFAA	
CC(=O)Nc1nc(C(=O)N2CC[C@H](C)C(C)(C)C2)cs1	273761120	WYMFNLPGKJISNF-VIFPVBQESA-N	295.408	2.610	0	50	CFAA	
CC(C)c1nc(N[C@@H](C)c2cncs2)nc(N(C)C)n1	170619617	WDSKWPHOKDZYFA-VIFPVBQESA-N	292.412	2.691	0	50	CFAA	
CCc1n[nH]c(NC(=O)C(C)(C)C)c1Br	279300725	NIHROCVYLJTQTL-UHFFFAOYSA-N	274.162	2.719	0	50	CFAA	
CNc1nc(C)ccc1C(=O)N1CCCCCCC1	688740302	QQQCPLPSXRGJTG-UHFFFAOYSA-N	261.369	2.838	0	50	CFAA	
Cn1cc(CC(=O)N2CCC[C@@H]2CCc2ccccc2)cn1	194817167	WFFJMIULZNIYFW-QGZVFWFLSA-N	297.402	2.586	0	50	CFAA	
COC(=O)[C@@H](C)Oc1ccc(/C=C/c2cncc(C)n2)cc1	195314663	VDABBBIBOMNDLR-WXJAXGNASA-N	298.342	2.896	0	50	CFAA	
Clc1cccnc1NCc1cc2n(n1)CCCC2	653499680	WLERCQFQWYVTKH-UHFFFAOYSA-N	262.744	2.880	0	50	CFAA	
COc1ccccc1[C@H](C)N(C)CC1CCNCC1	67841442	YOLXLZWGETWTKJ-ZDUSSCGKSA-N	262.397	2.688	0	50	CFAA	
CC[C@H]1CN(c2ccccc2)CCN1C(=O)c1coc(C)n1	670222479	HWHQDHTXONZODP-AWEZNQCLSA-N	299.374	2.724	0	50	CFAA	
CCc1ccc2occ(C(=O)NC[C@H]3CC(C)=NO3)c2c1	585087710	KFMATYRTLCYDLT-GFCCVEGCSA-N	286.331	2.890	0	50	CFAA	
CC[C@H](C)NC(=O)c1ncccc1C(=O)OC(C)(C)C	585089371	HXQCSGKMYGLCCQ-JTQLQIEISA-N	278.352	2.565	0	50	CFAA	
COCC1(c2ccccc2)CN(C(=O)Cc2ccc(C)o2)C1	1615038060	BXMIMURWKGLCNP-UHFFFAOYSA-N	299.370	2.557	0	50	CFAA	
CCn1c(SCC(C)(C)F)nnc1-c1cnccn1	1615587744	KESSLMTXZVWTQR-UHFFFAOYSA-N	281.360	2.595	0	50	CFAA	
CC[C@@H](CCNC(=O)OC(C)(C)C)NCc1cccnc1	1615571400	KZUPLACXBXCUJE-AWEZNQCLSA-N	293.411	2.865	0	50	CFAA	
CCn1nccc1-c1nnc2n1C[C@@H](Cc1ccccc1)C2	1775977126	HKJVYGGHZIKRJM-AWEZNQCLSA-N	293.374	2.577	0	50	CFAA	
O=C([C@@H](Cc1ccccc1)n1cccc1)N1CCCC1	5055319	HIKUNRFWESJCSW-MRXNPFEDSA-N	268.360	2.894	0	50	CFAA	
CCN1CCN(C(=O)c2cc3c(s2)CC[C@H](C)C3)CC1	16604651	IUCMWGUSWZLJMI-LBPRGKRZSA-N	292.448	2.651	0	50	CFAA	
OCc1cc(Br)ccc1C(F)(F)F	169796810	FCEJEQQBRZHCJZ-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	
CO[C@@H](C)CNC(=O)N[C@@H](C)c1c(C)cccc1C	225512959	WGUNNNPLFGFXLW-STQMWFEESA-N	264.369	2.699	0	50	CFAA	
Cc1ccccc1-c1cc(NC(=O)[C@@H]2CO[C@H](C)C2)[nH]n1	225490778	CKTOTVRCLCMIFF-NEPJUHHUSA-N	285.347	2.749	0	50	CFAA	
OCC[C@H](Cc1ccccc1)NCc1n[nH]c2ccccc12	799351635	SIOXSCFWBKIFTL-OAHLLOKOSA-N	295.386	2.646	0	50	CFAA	
c1ccc(C2CCN(CC[C@H]3COCCO3)CC2)cc1	1775982935	VMIIMMGUQNUKMX-KRWDZBQOSA-N	275.392	2.672	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)O)CN(c2cccc(C(F)(F)F)n2)C1	263183306	KLLQXUCSLFHRJF-BDAKNGLRSA-N	288.269	2.647	0	50	CFAA	
COc1cccc([C@@H]2NC(=O)c3ccccc3N2)c1OC	72989	BBVVUIHGZUCGGJ-HNNXBMFYSA-N	284.315	2.558	0	50	CFAA	
Cc1nc(-c2ccc([C@H]3CNC(=O)C3)cc2)nc(C)c1C	2100483559	DNXTWQKAOGIEAY-OAHLLOKOSA-N	281.359	2.672	0	50	CFAA	
CN(C)C(=O)Cc1ccc(Nc2ccccc2CCO)cc1	2100545059	OWBJQCSPTRNBCL-UHFFFAOYSA-N	298.386	2.596	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1	30302	DJUHZDAOGUSANB-UHFFFAOYSA-N	297.358	2.963	0	50	CFAA	
O=C1CC(=O)N(c2ccccc2)C(=S)N1c1ccccc1	78209	ZFIMUSUHAOSEIE-UHFFFAOYSA-N	296.351	2.741	0	50	CFAA	
Cc1cc(O[C@H](C)C(=O)N2CCOCC2)cc(C)c1Cl	150795	HMDBIIYNADPYSJ-GFCCVEGCSA-N	297.782	2.583	0	50	CFAA	
Cc1cc(NC(=O)COc2ccc(Cl)cc2)no1	204786	UPFLXAMXZOSPOZ-UHFFFAOYSA-N	266.684	2.654	0	50	CFAA	
O=C(Cc1ccc(F)cc1)NCCc1ccc(F)cc1	303635	MOAUMCJMIVVOFS-UHFFFAOYSA-N	275.298	2.866	0	50	CFAA	biogenic
CCOc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	397546	ULZKFKLDWXBARY-VXGBXAGGSA-N	291.347	2.915	0	50	CFAA	
COc1ccc2[nH]c(C)c(Br)c(=O)c2c1	468952	XBVJDXSHXOPCFI-UHFFFAOYSA-N	268.110	2.608	0	50	CFAA	
COCCSc1nnc(NC(=O)c2ccccc2)s1	2865384	QWRAUKJRTFUZHH-UHFFFAOYSA-N	295.389	2.529	0	50	CFAA	
Cc1ccc(Cl)c(OCC(=O)Nc2cc(C)on2)c1	3494258	GBIJOJDGQHXSCT-UHFFFAOYSA-N	280.711	2.962	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)Cc2cccnc2)c1	55357627	DTETYWWFJNLILE-CQSZACIVSA-N	255.365	2.848	0	50	CFAA	
CCC(CC)C(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1	225733971	JISDYZRTGCZXPD-LBPRGKRZSA-N	289.297	2.690	0	50	CFAA	
Cc1ccccc1Cn1c(CCO)nc2ccccc21	8786065	WESCITPZXJKBBA-UHFFFAOYSA-N	266.344	2.928	0	50	CFAA	
CC1(C)Cc2c(sc3nc(C4CC4)[nH]c(=O)c23)CO1	9287033	QNDJGYCVDDCDDU-UHFFFAOYSA-N	276.361	2.713	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCc2ccccc21	22013839	YMXQUKSKLXESDO-INIZCTEOSA-N	291.347	2.828	0	50	CFAA	
COc1cc(C)c(CN2C[C@H](C)O[C@@H](C)C2)cc1C	23114856	DQBLKCCPEBLPCS-KBPBESRZSA-N	263.381	2.921	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1ccccc1	171296	ILRZDTPFHHAMMM-UHFFFAOYSA-N	261.302	2.787	0	50	CFAA	
O=C1N[C@@H](c2ccccc2F)c2c(-c3ccco3)n[nH]c21	4626584	VCHMRNNFELTXAM-LBPRGKRZSA-N	283.262	2.642	0	50	CFAA	
O=c1c2ccc(F)cc2ncn1Cc1nc2ccccc2o1	31780843	VYPHBVLVVLUPCT-UHFFFAOYSA-N	295.273	2.725	0	50	CFAA	
O=C(CCc1ccsc1)N1CCC[C@@H]1c1ncc[nH]1	378407417	HRRALQWDGZFSOU-GFCCVEGCSA-N	275.377	2.768	0	50	CFAA	
O=C1CC[C@H](c2cccc(NC(=O)[C@@H]3[C@H]4CCC[C@H]43)c2)N1	333697402	BNKCFNSJUMNXOS-CTASWTNQSA-N	284.359	2.622	0	50	CFAA	
CC[C@H](O)Cn1ccnc1-c1ccc(OC(F)F)cc1	71751893	RUAXWJAJCNNDRZ-NSHDSACASA-N	282.290	2.922	0	50	CFAA	
CC(C)COc1cncc(NCc2ccncc2)n1	130640442	FIWHBEHGZJWKRO-UHFFFAOYSA-N	258.325	2.519	0	50	CFAA	
CC(CO[C@H]1CCCCO1)CO[C@H]1CCCCO1	43199370	CXLSKZQAFOLIIW-KBPBESRZSA-N	258.358	2.709	0	50	CFAA	
COCC1(CNC(=O)C2CCCCCC2)CCC1	337189792	RZIBEOQAYGNDIB-UHFFFAOYSA-N	253.386	2.890	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H]([C@@H](C)N)C1)c1ccc(F)cc1	179221027	PDRFUHOOOJYZDF-ZYICGEMBSA-N	290.382	2.815	0	50	CFAA	
CN(Cc1ccc2c(c1)OCCO2)C1CCSCC1	92871906	PTZWICCHVJOESX-UHFFFAOYSA-N	279.405	2.785	0	50	CFAA	
C[C@]1(O)CCN(Cc2ccc(C3CCCC3)s2)C[C@@H]1O	96139731	KNLIKMDLAQWNJA-HOTGVXAUSA-N	295.448	2.723	0	50	CFAA	
Cc1c(-c2ccccc2)n[nH]c1-c1nc([C@H]2CCOC2)no1	96140444	WUANTJFGCOPQCN-LBPRGKRZSA-N	296.330	2.939	0	50	CFAA	
O=C(NCCF)[C@]1(c2ccccc2)CC12CCCC2	426503064	QUPJDHZHKVJGHR-MRXNPFEDSA-N	261.340	2.974	0	50	CFAA	
c1ccc2c(c1)CC(Cc1nc([C@@H]3CCOC3)no1)C2	96180759	GJDWAJRYUPJBJN-CQSZACIVSA-N	270.332	2.531	0	50	CFAA	
Cc1cccc(CN(C)C(=O)CC2CCN(C)CC2)c1C	293705038	RACAWXRWYPVSIN-UHFFFAOYSA-N	288.435	2.994	0	50	CFAA	
Cc1ncncc1C(=O)NCc1cccc(C(F)(F)F)c1	97370558	JBUWEISFWGCXFZ-UHFFFAOYSA-N	295.264	2.734	0	50	CFAA	
COc1c(C)cc(-c2nc([C@H]3CCOC3)no2)cc1C	96138268	WYTCHUAHYGVKDR-NSHDSACASA-N	274.320	2.866	0	50	CFAA	
O=S(=O)(C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@@H]41)[C@@]523)c1ccccc1	257355296	ACHWRSSIIQZTEJ-KMYSMAMLSA-N	296.391	2.876	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc(Cc2ccon2)o1	299738610	CTRHKESHPTWLLE-JQWIXIFHSA-N	277.324	2.567	0	50	CFAA	
C[C@@H](C(=O)NCC1CC1)c1cn(C)c2ccccc12	184899320	NKDDOIQNYNIYFO-LLVKDONJSA-N	256.349	2.808	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)NC[C@H](C(C)C)N(C)C	534587163	ZHJJTXXRPAVOMV-OAHLLOKOSA-N	295.427	2.706	0	50	CFAA	
COC(C)(C)C(=O)N(C)Cc1ccc2ncccc2c1	584900328	NCPDSFYUPDMDMA-UHFFFAOYSA-N	272.348	2.618	0	50	CFAA	
CCc1cc(C(=O)N[C@H]2CCc3ccccc3C2)on1	584886148	WUSBMERFSWAEOG-AWEZNQCLSA-N	270.332	2.524	0	50	CFAA	
COCCC(C)(C)CNc1ncnc2cc(C)[nH]c12	952845393	JAZNCHDREGAWIR-UHFFFAOYSA-N	262.357	2.741	0	50	CFAA	
C[C@H](NC[C@H]1CCC[C@@H]1O)[C@@H]1C[C@H]1c1ccccc1	952882872	KSQGERFAFXVWEN-OBCVZTRHSA-N	259.393	2.929	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@](C(=O)O)(C(C)(C)C)C1	1775956002	GGELCHRLJKQADK-AWEZNQCLSA-N	271.357	2.744	0	50	CFAA	
CN(C)c1nnc(SCc2csc3cncn23)s1	1775991569	LEUSZPPXEUUPDE-UHFFFAOYSA-N	297.434	2.606	0	50	CFAA	
CCNC(=O)c1ccc(-c2ccc(N)cc2)cc1F	74937780	FIPOKONOWFBQQZ-UHFFFAOYSA-N	258.296	2.825	0	50	CFAA	in-vitro
CC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1	19634864	VGUYUIAHIGXMHU-UHFFFAOYSA-N	287.190	2.658	0	50	CFAA	
CCOc1ccccc1COc1ccc2c(c1)CCNC2=O	554944274	LWWQDLIKAVUTSN-UHFFFAOYSA-N	297.354	2.950	0	50	CFAA	
CCOC[C@@H](O)COc1cc(C)cc2ccc(C)nc12	193837008	DZBWEKMWJWKRNE-CQSZACIVSA-N	275.348	2.628	0	50	CFAA	
c1cn2cnnc2c(N2CCC[C@@H]2CC2CCCC2)n1	656228653	VRYIEEQQCMOAIJ-CYBMUJFWSA-N	271.368	2.673	0	50	CFAA	
CNC(=O)C[C@H]1CCN(c2cc(C)c3ccccc3n2)C1	1506412451	CXKMLJOJYWIQJO-CYBMUJFWSA-N	283.375	2.506	0	50	CFAA	
Cc1c(NC(=O)c2cnoc2-c2ccccc2)cnn1C	1529133637	SQZHOKFAPOQVTO-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
Nc1ccc(Cl)cc1I	403360	FLEJOBRWKBPUOX-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	in-vitro
CCNC(=O)C(C)(C)CN[C@@H]1CCC[C@@H](C(F)(F)F)C1	130246973	RMRIAJLKJYUNKD-GHMZBOCLSA-N	294.361	2.859	0	50	CFAA	
O=C(O)c1ccc(Br)c(Br)c1	19865563	DHMPDNLGFIBQCK-UHFFFAOYSA-N	279.915	2.910	0	50	CFAA	in-vitro
O=C(NCc1cccnc1)c1cc(F)c(F)cc1Cl	12619917	AFPKIFCBWDTKSH-UHFFFAOYSA-N	282.677	2.943	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2c(O)cc3ccccc32)cc1	200528500	ULASBKPYCOGTIT-UHFFFAOYSA-N	287.340	2.892	0	50	CFAA	
C=Cc1ccc(S(=O)(=O)N[C@@H](C)c2cccnc2)cc1	240333265	FCNTVFMUGHTFRP-LBPRGKRZSA-N	288.372	2.764	0	50	CFAA	
CO[C@@H]1CCC[C@@H]1NC(=O)C(C)(C)c1ccccc1	253431242	OQHRCRMOFFCISD-UONOGXRCSA-N	261.365	2.648	0	50	CFAA	
Cc1ccncc1CC(=O)Nc1cc2c(cc1C)OCO2	585107726	AVBKKCZJQXKIHB-UHFFFAOYSA-N	284.315	2.608	0	50	CFAA	
Cc1ccc2ncc(-c3noc([C@@H]4CCC[C@H](N)C4)n3)n2c1	904722934	XXPSAELFBYSALM-NEPJUHHUSA-N	297.362	2.678	0	50	CFAA	
Cc1cc2c(N)c(C(=O)NC(C)C)sc2nc1C	6703211	HWMVLZDJPDQZFE-UHFFFAOYSA-N	263.366	2.634	0	50	CFAA	
c1cn(-c2ccc(CN3C[C@H]4CC[C@H]3C4)cc2)cn1	263786035	ZWSSJELLCRZEPN-HOCLYGCPSA-N	253.349	2.857	0	50	CFAA	
CCC[C@H](CNc1nccc2nccnc12)OCC	624437822	IZLHUDZZQWXJFG-LLVKDONJSA-N	260.341	2.642	0	50	CFAA	
CC[C@H](C(=O)N1CC=C(c2ccccc2F)C1)n1ccnc1	2325779974	WCXCDIYVLLNIDE-MRXNPFEDSA-N	299.349	2.899	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1	29665	RURQKBCIJLIYIW-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
Cc1cc(SCc2ccccc2)n2ncnc2n1	216647	LRXKRZKIKIQOMD-UHFFFAOYSA-N	256.334	2.725	0	50	CFAA	
CCC(=O)Nc1cccc(NC(=O)c2ccco2)c1	262950	ZCVRYZHYAMDIAH-UHFFFAOYSA-N	258.277	2.880	0	50	CFAA	
Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1	283768	OSDZCCMUWCNEOP-UHFFFAOYSA-N	276.361	2.609	0	50	CFAA	
O=C(O)c1cccc(NCc2ccc3c(c2)OCO3)c1	528188	CTRIQLUUUXNQKA-UHFFFAOYSA-N	271.272	2.726	0	50	CFAA	
O=C(NCc1ccco1)c1nc2ccccc2s1	613210	LIQUEPWUXPKLNT-UHFFFAOYSA-N	258.302	2.819	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(C)C	1069945	YWBMBIJJUIWIHO-UHFFFAOYSA-N	297.420	2.993	0	50	CFAA	
CCCCOc1ccc(C(=S)N2CCOCC2)cc1	2947903	PCDKZAVUMCSNMG-UHFFFAOYSA-N	279.405	2.873	0	50	CFAA	
Cc1cc(NC(=O)c2cccc3c2COC3)c(O)nc1C	2356169098	KPQXLNNOUHIDFV-UHFFFAOYSA-N	284.315	2.687	0	50	CFAA	
Cc1nc2cc(NC(=O)[C@@H]3CCCc4[nH]ncc43)ccc2o1	133934164	MVKTYDZQGSAAMX-LLVKDONJSA-N	296.330	2.918	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)CSc1ncccn1	6913532	JLZFOSKUZSHECN-LLVKDONJSA-N	285.372	2.547	0	50	CFAA	
COCc1cccc(CN(CCO)[C@@H]2CC[C@H](C)C2)c1	225843771	ZGRSCPDOJLDMJB-WMLDXEAASA-N	277.408	2.816	0	50	CFAA	
C[C@H]1CCc2c(sc(NC(=O)C3CCC3)c2C(N)=O)C1	8341175	NURQUYIZEWFVCW-QMMMGPOBSA-N	292.404	2.710	0	50	CFAA	
Cc1ccccc1[C@@H](O)CNC(=O)c1cccc2c1CCC2	112396379	RMTDSBJVSLAJRI-SFHVURJKSA-N	295.382	2.947	0	50	CFAA	
COc1cccc([C@H]2CCN(CC(F)F)C2)c1OC	65398507	BOIMODNAKXVMDL-JTQLQIEISA-N	271.307	2.758	0	50	CFAA	
CN(Cc1nc2ccccc2s1)c1ccn(C)n1	348292941	NUEUQPSZIFHSMA-UHFFFAOYSA-N	258.350	2.666	0	50	CFAA	
CSc1cccc2cc(S(=O)(=O)O)ccc12	22339457	GVYJCXUACGGJSL-UHFFFAOYSA-N	254.332	2.808	0	50	CFAA	
CC(C)C(CNC1CCC(S(C)(=O)=O)CC1)C(C)C	240278360	DQQQBSYBBYJMKR-UHFFFAOYSA-N	289.485	2.860	0	50	CFAA	
O=C(Nc1ccc(Br)cc1)C(F)(F)F	95890	VVFVNAMWSGDFCX-UHFFFAOYSA-N	268.032	2.950	0	50	CFAA	biogenic
OC[C@@H]1CCC[C@@H]1N[C@H]1CCSc2ccccc21	300410907	KPQVKDYAVRSKFE-UBHSHLNASA-N	263.406	2.974	0	50	CFAA	
Cc1cnc(C)c(-c2coc3ccccc3c2=O)n1	32513789	KLUROPNSZYGBGG-UHFFFAOYSA-N	252.273	2.867	0	50	CFAA	
COc1cccc([C@H]2C[C@H](C)CN2Cc2nccc(N)n2)c1	253427257	XZWFACYWXOGZGQ-SWLSCSKDSA-N	298.390	2.651	0	50	CFAA	
COc1ccc(-c2cnc(Cn3nc(C)nc3C)o2)cc1	123369719	KPQHJOSBUJVKHO-UHFFFAOYSA-N	284.319	2.607	0	50	CFAA	
CCOc1ccc(-c2n[nH]c(N)c2C)cc1OCC	32919538	XQTCZZYNNGCGLN-UHFFFAOYSA-N	261.325	2.765	0	50	CFAA	
C[C@H](O)c1ccc(CNC(=O)N2CCC[C@@H]2C2CC2)cc1	363476753	MMUYKIKMRGKQLR-BLLLJJGKSA-N	288.391	2.824	0	50	CFAA	
CCc1noc(C)c1NC(=O)Cc1sc(S)nc1C	126982506	SZKVKOFUAIJJMT-UHFFFAOYSA-N	297.405	2.780	0	50	CFAA	
O=C([C@@H]1C[C@@]12CCNC2)N1CCCC2(CCCCC2)CC1	335054898	PGWPOACVVCQGLP-MAUKXSAKSA-N	290.451	2.949	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C)c1	139427634	BJPNWFMYSRHCNM-NZBPQXDJSA-N	285.343	2.765	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CC[C@@H](CN)C3)oc12	178588810	SHLMNLGHALDCHM-ZDUSSCGKSA-N	286.375	2.779	0	50	CFAA	
CCn1ccnc1[C@@H]1CCCCN1Cc1n[nH]cc1C	291478133	FOSDJKXSVVGEPM-AWEZNQCLSA-N	273.384	2.662	0	50	CFAA	
Cc1ccc(-c2cnc3nnc(C)n3c2)c(-n2cccn2)c1	426422715	COARBSXTNNSLRZ-UHFFFAOYSA-N	290.330	2.594	0	50	CFAA	
O[C@@H]1c2ccc(-c3ccncc3)cc2OC[C@H]1N1CCCC1	426667651	UZTBLXUEOAKIKU-SJLPKXTDSA-N	296.370	2.639	0	50	CFAA	
CCn1nc(C)c(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1C	97679773	ZVOMECCXKNGLIM-QLFBSQMISA-N	287.407	2.852	0	50	CFAA	
CCc1cc(N(C)CCc2nc3ccc(F)cc3[nH]2)ncn1	95358491	RGXXBMBIBIYXNP-UHFFFAOYSA-N	299.353	2.733	0	50	CFAA	
Fc1ccc(-c2cccc(CN3CCOCC3)c2)nc1	96137667	RUUOJOSOCSKCIO-UHFFFAOYSA-N	272.323	2.720	0	50	CFAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)c1nnc(C2CC2)o1	95359026	RJXUFSOYOVVQKU-UHFFFAOYSA-N	275.356	2.604	0	50	CFAA	
Cc1sccc1CN1CCC(Nc2cccnn2)CC1	295326299	LPYWPBXBQQSYRY-UHFFFAOYSA-N	288.420	2.923	0	50	CFAA	
Nc1cc(Br)cc(C(=O)N2CCCCC2)c1	95494762	QOQOAQMJMDPWGK-UHFFFAOYSA-N	283.169	2.657	0	50	CFAA	
COCc1noc(CN2c3ccccc3SC[C@H]2C)n1	182690983	JZZGYKKOSMMZQU-SNVBAGLBSA-N	291.376	2.717	0	50	CFAA	
COc1cc(C)ccc1-c1cnn(C[C@H]2CCOC2)c1	629753689	DKJNLGXISDWVSP-CYBMUJFWSA-N	272.348	2.904	0	50	CFAA	
COC(C)(C)CCN[C@@H]1CCN(c2ccc(F)cc2)C1	670436792	QMYHUBYHXOQTSK-CQSZACIVSA-N	280.387	2.809	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cccc(-c2noc(CO)n2)c1	1875275111	YOKJQVSBEIERKY-UHFFFAOYSA-N	291.307	2.576	0	50	CFAA	
C[C@@H]1CC(=O)CC[C@H]1c1nc(-c2cccc(O)c2)no1	1875263371	DKVNIRBVZFQCKO-NOZJJQNGSA-N	272.304	2.915	0	50	CFAA	
COc1cccc2c(=NCc3ccoc3)[nH]c(Cl)nc12	1875356916	RORKNAJDCLXROF-UHFFFAOYSA-N	289.722	2.919	0	50	CFAA	
Cc1ccc2c(c1)CC[C@H]2NS(=O)(=O)CC12CC(C1)C2	1875342486	UEOKZVWPGBTKKJ-DSSZZKGTSA-N	291.416	2.702	0	50	CFAA	
CSCc1noc(CN2C[C@H]3CC(C)=CC[C@H]3C2)n1	1076014957	KFMGCASGQPYELK-NWDGAFQWSA-N	279.409	2.721	0	50	CFAA	
C[C@H](Sc1nccn1C)C(=O)N[C@@H]1CCCC[C@@H]1C	169838745	REXLRZKVEGPCRU-SDDRHHMPSA-N	281.425	2.596	0	50	CFAA	
C[C@@H](C(=O)O)N1CCc2cc(-c3ccccc3)oc2C1	170049266	JZJGWOSWCAYNNK-NSHDSACASA-N	271.316	2.778	0	50	CFAA	
Cc1nc(C(=O)NCc2cccc(Cl)c2)co1	186775624	NSYJVPZXVDFMBN-UHFFFAOYSA-N	250.685	2.566	0	50	CFAA	
CO[C@@H](C(=O)Nc1cnc(C(C)C)nc1)c1ccccc1	279869047	GLJAKVPWORFSAA-CQSZACIVSA-N	285.347	2.926	0	50	CFAA	
CCCCCOCC(=O)Nc1cc2cc[nH]c2cn1	585090735	BOMNPMCMGOIPNJ-UHFFFAOYSA-N	261.325	2.708	0	50	CFAA	
Cc1cc2c(N[C@H]3CCN(CC4CCCC4)C3)nccn2n1	302577989	RNUVUNAMESIGCA-HNNXBMFYSA-N	299.422	2.714	0	50	CFAA	
Cc1nsc(N2CCC=C(c3cccnc3)C2)n1	408522513	AONDZUJCRPNUOE-UHFFFAOYSA-N	258.350	2.535	0	50	CFAA	
CCn1ccc(CC(=O)N2CC[C@H]2c2cccc(F)c2)n1	651408157	AAPFFIIWCCYDDQ-HNNXBMFYSA-N	287.338	2.558	0	50	CFAA	
C[C@H](C(=O)N1CC[C@@H]2CN(C)C[C@@H]21)c1ccc(Cl)cc1	652323179	BFZDUCUHUCWFHB-LNSITVRQSA-N	292.810	2.606	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)CC(=O)Nc1cccc(C)c1C	1506405330	BDTIUDXSLVLHSP-AWEZNQCLSA-N	286.375	2.809	0	50	CFAA	
CCc1ccccc1CN(C)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1	1704300879	YWPCFPXJAOBCEW-IXDOHACOSA-N	286.419	2.596	0	50	CFAA	
O=C(O)[C@@]1(O)c2ccccc2-c2ccc(Cl)cc21	2036117	SVOAUHHKPGKPQK-CQSZACIVSA-N	260.676	2.641	0	50	CFAA	in-vitro
CON(CCO)Cc1nc(C)c(-c2ccc(Cl)cc2)o1	1875265092	MORZILMWLDYKMF-UHFFFAOYSA-N	296.754	2.659	0	50	CFAA	
Cc1ccc(C(C)(C)C)c(OCCN2CCNCC2)c1	20272503	MPKJIYKPIFBDSS-UHFFFAOYSA-N	276.424	2.577	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1NC(=O)N(C)[C@@]3(CCCC[C@H]13)O2	1615058945	SSHPHFJIMBEEJY-XPKDYRNWSA-N	272.348	2.970	0	50	CFAA	
COc1ccccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C	12417672	IETUYBIQVIPXIT-BETUJISGSA-N	277.364	2.864	0	50	CFAA	
Cc1ccc(Cl)cc1N1CCN(C(=O)C2CC2)CC1	13331792	SSOBQBQMRZQDED-UHFFFAOYSA-N	278.783	2.707	0	50	CFAA	
CCN1CCN(C(=O)c2cccc3ccccc23)CCC1=O	14993050	ZDWTZMGQXDYXAD-UHFFFAOYSA-N	296.370	2.534	0	50	CFAA	
O=C(NCC(F)(F)F)c1ccc(Br)cc1	19478943	LQZGTGRBYQARBF-UHFFFAOYSA-N	282.059	2.741	0	50	CFAA	
COC(=O)c1cccc(N(C)C(=O)OC(C)(C)C)c1	168634326	WKVOUKUMOBOVGX-UHFFFAOYSA-N	265.309	2.845	0	50	CFAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccs1	1857668167	PSZXBMAYDGBYBW-DRCTWCGVSA-N	279.361	2.606	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN(c2cncc(N)n2)C1	1857733588	PUIPZUCKTDPYIU-ZDUSSCGKSA-N	268.364	2.751	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCC[C@H](C)[C@H]2CN)s1	156933343	KYBBOXHVVVABCF-SWLSCSKDSA-N	294.464	2.965	0	50	CFAA	
O=C(O)[C@@H]1[C@@H]2CC[C@@]1(c1cc(F)c(F)c(F)c1)C2	1857780448	HCXLOHHVQQDODZ-FZTXSHAMSA-N	256.223	2.856	0	50	CFAA	
CSc1nc(Cl)c2c(n1)CCC(F)(F)C2	1857785272	BUQHAQOZZPMWGB-UHFFFAOYSA-N	250.701	2.976	0	50	CFAA	
O=C(NCC1(C2CC2)CCC1)c1n[nH]c2ccccc12	120273617	ZPKYLPKZYFZYGM-UHFFFAOYSA-N	269.348	2.873	0	50	CFAA	
c1ccc(OC[C@H]2CCCN2c2cnsn2)cc1	2325799446	YWBJKRUETPNGGU-LLVKDONJSA-N	261.350	2.586	0	50	CFAA	
Cc1nc(N[C@@H]2CNC[C@@H](C)C2)c2c(C)csc2n1	2325799584	JSOBLNZKDOAATI-KWQFWETISA-N	276.409	2.718	0	50	CFAA	
COc1ccc(CNC(=O)c2ccccc2F)cc1	258574	RXKJLKCZMPBGQZ-UHFFFAOYSA-N	259.280	2.764	0	50	CFAA	biogenic
COc1ccc(C(=O)NCCc2cccs2)cc1OC	1442709	XRHOPZCWWGYHSB-UHFFFAOYSA-N	291.372	2.738	0	50	CFAA	
COc1ccccc1OCCOCCN1CCC[C@@H](C)C1	2822037	NNTARELTETYMDF-OAHLLOKOSA-N	293.407	2.823	0	50	CFAA	
COc1cc(NC(=O)c2ccccc2)cc(OC)c1	2835914	CMAKZYKJFVSLBM-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
CSc1ccccc1C(=O)NCc1ccncc1	2873719	ANILIBLHYZJHMH-UHFFFAOYSA-N	258.346	2.734	0	50	CFAA	
COc1ccc(CCNC(=O)Cc2cccc(C)c2)cc1	6726033	DFDCRRYAUPIZLZ-UHFFFAOYSA-N	283.371	2.905	0	50	CFAA	
CC[C@@]1(C(=O)Nc2ccc3[nH]c(C)cc3c2)CCCN1	134394734	FMNSZKYZCGBCGN-INIZCTEOSA-N	271.364	2.947	0	50	CFAA	
COc1ccc2c(c1)c(I)cn2C	66054804	UCWQLMURICCFLX-UHFFFAOYSA-N	287.100	2.792	0	50	CFAA	
Cc1cccnc1NC(=O)c1c(C)c2ccccc2[nH]c1=O	170624549	GLRPSCXMDLUBAZ-UHFFFAOYSA-N	293.326	2.792	0	50	CFAA	
O=C(CCN1CCCO1)NCc1ccc2sccc2c1	67739505	XKNMNULHIZFDLA-UHFFFAOYSA-N	290.388	2.545	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2	252457564	RSAIUINGTSOJFV-BNOWGMLFSA-N	287.359	2.777	0	50	CFAA	
CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	184817	QANQQXSQVQYQFI-UHFFFAOYSA-N	253.261	2.848	0	50	CFAA	biogenic
C[C@H]1CCO[C@H]1c1nc(CCc2ccccc2)no1	128769932	ZPWDNVZFHVANQT-SMDDNHRTSA-N	258.321	2.952	0	50	CFAA	
COc1cccc2c(NC(=O)COC(C)C)c(C)cnc12	253416519	IBGKAEURBRBTSO-UHFFFAOYSA-N	288.347	2.915	0	50	CFAA	
CC(C)(O)[C@@H]1CCN(C(=O)Cc2ccc(F)cc2Cl)C1	216364798	YFMOTNHYQDURFM-LLVKDONJSA-N	299.773	2.641	0	50	CFAA	
CCc1cc(CNC(=O)c2ccc(CSC)o2)on1	218856043	XCYGYDXEDUWHKY-UHFFFAOYSA-N	280.349	2.623	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2ccc(CC)[nH]2)C1	219936345	SVQFLLAWSLWURA-ZDUSSCGKSA-N	264.369	2.608	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CC[C@@H](N)C1	237393282	JHDPNAAEIZHWGS-DTZQCDIJSA-N	272.392	2.518	0	50	CFAA	
COC(=O)c1cccc(NC(=O)OC(C)(C)C)c1	35162216	BLGMHLRIKCHNEM-UHFFFAOYSA-N	251.282	2.820	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)C/C=C/c2ccc(F)cc2)C1	237941854	PJMUSCIGWBUGEZ-KNVIWWDSSA-N	291.322	2.552	0	50	CFAA	
COCc1ccccc1C(=O)N[C@H]1C[C@@H](OC(C)C)C1	457855673	OIUPZNQSZQVBRM-OKILXGFUSA-N	277.364	2.519	0	50	CFAA	
CC1=C(C(=O)N2CC3(CCOC3)C2)CCC(C)(C)C1	335038575	DTTZPABRZDUUEZ-UHFFFAOYSA-N	263.381	2.762	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@](C)(C(=O)O)C1CCCC1	238196558	RFPBGVMVYMXZFM-CYBMUJFWSA-N	257.330	2.545	0	50	CFAA	
Cc1nc2ccnn2cc1C(=O)N1CC(C)(C)[C@H]1C(C)C	336293288	CWESPVNQEQDSBC-CQSZACIVSA-N	286.379	2.544	0	50	CFAA	
CC(C)[C@H](CC(=O)O)NC(=O)c1cc(Cl)ccc1F	136190934	JXZNXVSCYFFWDK-NSHDSACASA-N	287.718	2.708	0	50	CFAA	
CSc1cccc(CN(C)C(=O)[C@H]2CCCCN2C)c1	97819699	TZFAGRNAWRJVTP-OAHLLOKOSA-N	292.448	2.851	0	50	CFAA	
C[C@H](C(=O)N1CCCc2cccc(O)c21)c1cccnc1	182919571	VHWMZTRXFLLDTM-LBPRGKRZSA-N	282.343	2.870	0	50	CFAA	
CC(C)(CN1CCCCCC1)NC(=O)C[C@H]1CC1(F)F	534669356	XSUPDTMTHQSCNL-LBPRGKRZSA-N	288.382	2.803	0	50	CFAA	
Cc1ccc2c(c1)SCC(=O)N2CC[C@@H]1CCOC1	95363615	BWHZCXUFSQTDDX-GFCCVEGCSA-N	277.389	2.860	0	50	CFAA	
CCCc1c(Cl)nc2c(CC)cccn2c1=O	725243997	CLYHGFSZOLFBJI-UHFFFAOYSA-N	250.729	2.863	0	50	CFAA	
CC[C@H](O)Cn1ncnc1CCCc1c[nH]c2ccccc12	822619955	SUHNTVFFYBIXKQ-AWEZNQCLSA-N	298.390	2.706	0	50	CFAA	
C=CC(=O)N(Cc1cccc(C)c1F)C[C@H]1CCCO1	1875382424	ALIHBWLOOZYFDG-CQSZACIVSA-N	277.339	2.828	0	50	CFAA	
Cc1nc([C@@H](NC(=O)c2ccccc2)c2ccccc2)no1	1875345345	WOWOMNKPIMEQGI-HNNXBMFYSA-N	293.326	2.897	0	50	CFAA	
CC(C)C[N@]1C[C@H]1COc1cccc(Oc2cnccn2)c1	1875381550	YLROINXXGAPJDG-VBKZILBWSA-N	299.374	2.988	0	50	CFAA	
Cc1cc(CCC(=O)N2CC[C@@H](N)C(C)(C)C2)c(C)s1	952845017	FDUQNQIALLTRKP-CQSZACIVSA-N	294.464	2.883	0	50	CFAA	
Cc1cc(=O)n2ccn(CC3CCC4(CC3)CC4)c2n1	877883229	BBDSOJHFZFGXMG-UHFFFAOYSA-N	271.364	2.775	0	50	CFAA	
CSC[C@@H](C)NCCCCN1CCCCCC1	952868544	BWJFMCYCQIJUCN-CQSZACIVSA-N	258.475	2.984	0	50	CFAA	
C[C@]1(C(=O)NC[C@@H](C(F)F)n2cccn2)C[C@H]2CC[C@H]1C2	1775994092	SSWNQZAVZKJECM-ASHKBJFXSA-N	297.349	2.632	0	50	CFAA	
OCCCNc1nc(-c2ccccn2)nc2sccc12	1472642401	ZGLOEMSSVANEPJ-UHFFFAOYSA-N	286.360	2.548	0	50	CFAA	
CCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1	40845006	XTVJBGBETZFXJR-UHFFFAOYSA-N	271.357	2.587	0	50	CFAA	in-vitro
Cc1cc(NC(=O)[C@H]2CCc3ccccc3C2)cnc1O	581887186	HPARUGUZUAEFKA-AWEZNQCLSA-N	282.343	2.839	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C)n1	188701724	VDAAATKEIKPWBX-HIFRSBDPSA-N	290.407	2.879	0	50	CFAA	
C[C@H](N[C@H](C)[C@@H](O)Cc1ccccc1)c1ccco1	222112390	UGZQGNATNXPSAO-IPYPFGDCSA-N	259.349	2.922	0	50	CFAA	
CC(C)[C@@H]1CN([C@@H](C)c2ccc(F)nc2)CCO1	585133527	KYQHLZUHCDUAQJ-AAEUAGOBSA-N	252.333	2.639	0	50	CFAA	
CC[C@@H](C)CC(=O)N1CCN(c2ncccc2Cl)CC1	190668208	IYBCCRCKAITRSU-GFCCVEGCSA-N	295.814	2.820	0	50	CFAA	
Cc1noc(C)c1NC(=O)CCc1ccc(C(=O)O)cc1	738945292	PZDIETNGFOKEHG-UHFFFAOYSA-N	288.303	2.561	0	50	CFAA	
CC(C)c1ncsc1C(=O)N1CCc2ncccc2C1	649216736	XRMXSZCWRYTZAI-UHFFFAOYSA-N	287.388	2.860	0	50	CFAA	
O=C(Nc1ccncn1)N[C@@H]1CCCc2sccc21	194171341	RHLHHSDUYPBXAO-SNVBAGLBSA-N	274.349	2.737	0	50	CFAA	
COc1ncccc1CN1CCC2(C=C(C)CCO2)CC1	1704308343	IFMKKRWZIPFSDN-UHFFFAOYSA-N	288.391	2.791	0	50	CFAA	
Cc1cc(Cc2nc(-c3sccc3C)no2)on1	1616039084	WGPVJKREENLUAR-UHFFFAOYSA-N	261.306	2.994	0	50	CFAA	
Cc1nc(-c2noc([C@H]3CNCC34CCCCC4)n2)co1	1615057094	DVUDXCJRWWTQQN-LLVKDONJSA-N	288.351	2.670	0	50	CFAA	
CC[C@@H]1CCN1Cc1c(C)nn(C)c1Oc1cccnc1	1615542184	WCOKAQSICTYUHP-CYBMUJFWSA-N	286.379	2.900	0	50	CFAA	
Cc1[nH]nc(C(F)(F)Br)c1Br	1565504896	DKCUPQLMPGCCDK-UHFFFAOYSA-N	289.905	2.925	0	50	CFAA	
Cc1ncc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)n1C	1772812911	RWNLEYWWFMMUIC-NSHDSACASA-N	294.358	2.905	0	50	CFAA	
CC(=O)Nc1cccc(NS(=O)(=O)c2cccs2)c1	5602262	DANCOGZSJFNLED-UHFFFAOYSA-N	296.373	2.507	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCc1cc2n(n1)CCCC2	585127239	UKQUKAHWUMTFQQ-IHRRRGAJSA-N	287.407	2.662	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc3c2CNC3=O)cc1	1204632321	XOJOQMCJUDWANL-UHFFFAOYSA-N	266.344	2.659	0	50	CFAA	
COCc1ccc(CN(C[C@H]2CCCN2)C2CC2)cc1	328639098	PLCWCGFCQRSYDT-MRXNPFEDSA-N	274.408	2.549	0	50	CFAA	
O=C1CCOCCN1Cc1cccc2ccccc12	95375303	VQZNOVGAERTWJO-UHFFFAOYSA-N	255.317	2.589	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)sc1C	1068453	MISFPUGZEDHCHP-LBPRGKRZSA-N	294.376	2.556	0	50	CFAA	
CCN(CC(=O)O)Cc1cccc(C)c1C(F)(F)F	2325777198	LQZZOJUPIMIRKV-UHFFFAOYSA-N	275.270	2.920	0	50	CFAA	
CC1(C)C[C@@H](Nc2ncncc2-c2ccccc2)CN1	2325789068	HNLSWBXEQHSXKL-CYBMUJFWSA-N	268.364	2.696	0	50	CFAA	
COc1cc(-c2ccnc3[nH]ccc23)cc2c(O)ncnc12	2325861429	PJXULOSDHSNCJF-UHFFFAOYSA-N	292.298	2.887	0	50	CFAA	
O=C(NCC[C@H]1CCSC1)[C@H]1CCc2ccccc21	869605908	ZAQFWVJMQUQQNT-WFASDCNBSA-N	275.417	2.976	0	50	CFAA	
Cc1cc(=O)[nH]c(Nc2ccc(F)c(Cl)c2)n1	150670	VSVATMKXUYHULC-UHFFFAOYSA-N	253.664	2.614	0	50	CFAA	
COc1cc(OC)cc(C(=O)NCc2ccc(F)cc2)c1	326577	DXHVNVNPCINDQM-UHFFFAOYSA-N	289.306	2.773	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Nc1ccc(C)cn1	611610	LVZGBDMYYOMKDG-UHFFFAOYSA-N	285.303	2.821	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@H](Nc3ccc(F)cc3)C2=O)c1	1001621	GKCLHRSKHOGLDT-HNNXBMFYSA-N	298.317	2.878	0	50	CFAA	
CCCCOc1ccc([C@@](C)(CC(=O)O)C(=O)O)cc1	2285944	XNLDKXLVDNEQAG-OAHLLOKOSA-N	280.320	2.683	0	50	CFAA	
O[C@@H]1CN=C2CCCc3c2n(c2cc(Cl)ccc32)C1	2482045	KLFOEDSEDGHNEN-SNVBAGLBSA-N	274.751	2.795	0	50	CFAA	
c1ccc2c(c1)CC1(CO2)CN(c2nnc(C3CCC3)o2)C1	2356163657	MNVCAQGDMXCKFG-UHFFFAOYSA-N	297.358	2.779	0	50	CFAA	
CC(=O)c1cccc(OCCN2CCC[C@H](C)C2)c1	4870260	BHCSJGUKEOAZQM-ZDUSSCGKSA-N	261.365	3.000	0	50	CFAA	
COc1ccccc1-c1noc([C@H](C)NC(=O)C(C)C)n1	4998247	KWSGNNRJXKLZRH-JTQLQIEISA-N	289.335	2.578	0	50	CFAA	
O=C(NCCCN1CCCCC1)c1ccc(Cl)cc1	10276763	IHOIUYAMEXKPTL-UHFFFAOYSA-N	280.799	2.946	0	50	CFAA	
CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)C	8762726	XTVUZGOQHVXQCV-UHFFFAOYSA-N	272.348	2.675	0	50	CFAA	
Cn1cncc1CN[C@H]1CCCC[C@@H]1C(F)(F)F	112340496	XIKARMBRPOHWEB-QWRGUYRKSA-N	261.291	2.631	0	50	CFAA	
CSc1nnc(NC(=O)/C=C/c2ccccc2)s1	9087681	BIKFDWLJLWQRLF-BQYQJAHWSA-N	277.374	2.912	0	50	CFAA	
CSCCC(=O)N(CCCO)Cc1ccc(C)s1	55342808	CGYBSMQDQZICPS-UHFFFAOYSA-N	287.450	2.521	0	50	CFAA	
O=C(O)c1cc(Nc2nc3ccccc3[nH]2)ccc1O	26472845	LNMNZIBGZFIFKF-UHFFFAOYSA-N	269.260	2.710	0	50	CFAA	
Cc1cnn(CCCN[C@@H](C)Cc2ccccc2F)c1	65429165	CEDGDSMFRPTVFJ-AWEZNQCLSA-N	275.371	2.942	0	50	CFAA	
CCC(CC)(CNC(=O)C1CCCCCC1)C(=O)O	137626301	WQZVFIHOZNFSRI-UHFFFAOYSA-N	269.385	2.964	0	50	CFAA	
CC(C)[C@H](OC(=O)C1CCC1)C(=O)N1C[C@@H](C)C[C@@H](C)C1	229721508	UQTIDPUMPLTPOX-GUTXKFCHSA-N	295.423	2.859	0	50	CFAA	
Cc1nc([C@@H](C)N(C)C(=O)c2ccncc2)c(C)s1	67947801	NXRBACMYHOGNHT-SECBINFHSA-N	275.377	2.988	0	50	CFAA	
Cc1nncn1CCN1CCC[C@@H](c2ccccc2)CC1	1506400268	CJZMKRSXWZKFDX-QGZVFWFLSA-N	284.407	2.856	0	50	CFAA	
CCC(=CC(=O)NC1CCC(C(=O)OC)CC1)CC	128966945	JHHFNWKSCDUFAO-UHFFFAOYSA-N	267.369	2.581	0	50	CFAA	
O=C(Nc1ccncc1F)C(F)(F)c1ccccc1	123107096	ULRLCCIUBDPCSM-UHFFFAOYSA-N	266.222	2.951	0	50	CFAA	
C[C@H](c1nc(Cc2ccccc2F)no1)n1cccn1	65459971	OZHLEENMKMOZEP-SNVBAGLBSA-N	272.283	2.605	0	50	CFAA	
CCOC(=O)c1cc(Br)c(-c2cc(C)no2)[nH]1	337755	BUNKLDSLDJHWNF-UHFFFAOYSA-N	299.124	2.917	0	50	CFAA	
Cc1ccccc1O[C@@H](C)CC[C@H](C)NCCO	2931859	QFKMWHPIUDSPJK-KBPBESRZSA-N	251.370	2.513	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)on1)Cc1cccnc1N	215872813	AIBZMLBDBLRNOO-UHFFFAOYSA-N	294.358	2.951	0	50	CFAA	
Cc1cscc1C(=O)N1C[C@H](C(=O)O)c2ccccc21	131992897	DTIBQAMQRZRZIM-NSHDSACASA-N	287.340	2.885	0	50	CFAA	
CSc1cccc(CN(C)Cc2cnn(C)c2)c1	215955825	KFTURFRPZXOCPY-UHFFFAOYSA-N	261.394	2.774	0	50	CFAA	
O=C(Cc1cccnc1)N1CCCc2cc(F)ccc21	335964223	HFYLCLYSBFEYAC-UHFFFAOYSA-N	270.307	2.743	0	50	CFAA	
C[C@@H](c1ccon1)N(C)Cc1ccc2c(c1)OCCO2	216453396	HIQBNTOCJUDOCK-NSHDSACASA-N	274.320	2.639	0	50	CFAA	
CC(C)(C)n1ncnc1CN1CCS[C@H]2CCCC[C@@H]21	239619507	BFCGLXHHVJDPIV-STQMWFEESA-N	294.468	2.893	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cccc3c2CCNC3)s1	71767798	IMFVZEFBKNAERI-UHFFFAOYSA-N	286.400	2.763	0	50	CFAA	
C[C@@]1(O)CCN(Cc2csc(-c3ccccc3F)n2)C1	178001319	QIONDVCNKSRMQT-OAHLLOKOSA-N	292.379	2.906	0	50	CFAA	
C[C@H](OC(=O)c1ccc(N)cc1)C(=O)c1ccccc1	40451226	ZCEZRWHJATUUOH-NSHDSACASA-N	269.300	2.697	0	50	CFAA	
O=C(NCc1cccnc1)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21	178482087	LCMWAUPQLBAPTP-YESZJQIVSA-N	293.370	2.609	0	50	CFAA	
Cc1ccc(-c2nc(N(C)C)ns2)c(-n2cccn2)c1	426408962	PLUVQHDXDXANRE-UHFFFAOYSA-N	285.376	2.765	0	50	CFAA	
c1cc(OCCN2CCCC2)ccc1C[C@H]1CCCO1	91535325	IUVKCVPMECYIKY-QGZVFWFLSA-N	275.392	2.883	0	50	CFAA	
CN(C)CC[C@@H](Nc1ncccn1)c1ccccc1	91320221	CDALCMBXPRSFQR-CQSZACIVSA-N	256.353	2.582	0	50	CFAA	
Cc1nc(C)c(C)c(N2CCC(Cn3cccn3)CC2)n1	91793230	RGWFQKNJVBTZGV-UHFFFAOYSA-N	285.395	2.515	0	50	CFAA	
Cc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)o1	244605550	FASBBDKXJXHHSE-UHFFFAOYSA-N	271.316	2.771	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)Cc2sc(C)nc2C)cs1	584884720	AQRSTLHEYDRUKG-SSDOTTSWSA-N	295.433	2.945	0	50	CFAA	
CN(Cc1cccc(O)c1)C(=O)C(C)(C)n1cccc1	584900588	OFELOJBMJDFLRV-UHFFFAOYSA-N	272.348	2.587	0	50	CFAA	
Fc1ccc(NC(=S)N2CCOCC2)cc1Cl	610999	DMZLXOSAELJSPD-UHFFFAOYSA-N	274.748	2.508	0	50	CFAA	
COc1ccc2c(c1)C[C@@H](NCCn1cnc(C)c1C)CC2	670471956	VMFOGIRNDKWHIB-KRWDZBQOSA-N	299.418	2.656	0	50	CFAA	
CCc1onc(-c2ccc(Br)nc2)c1C(=O)O	675058051	VNPKEJKQEHSTHZ-UHFFFAOYSA-N	297.108	2.760	0	50	CFAA	
CS[C@@H]1CC[C@H](N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)C1	685939767	YNFCDEDDAJWDDE-MRTXSQPYSA-N	267.438	2.818	0	50	CFAA	
Cc1cc(O)nc2ccc(NC(=O)N3CC(F)(F)C3)cc12	1875296209	KAMUZTXQQXHJNA-UHFFFAOYSA-N	293.273	2.732	0	50	CFAA	
O=C(O[C@@H]1CCCN(c2ccccn2)C1)c1ccccc1	1875287323	DYCUMRXGOQARIL-OAHLLOKOSA-N	282.343	2.907	0	50	CFAA	
CC(C)c1ccc([C@H](CO)NC(=O)NC2[C@@H](C)[C@@H]2C)cc1	1875353754	FPRTWBZCZAWRCH-HUBLWGQQSA-N	290.407	2.797	0	50	CFAA	
c1ccc(C[N@@]2C[C@H]2COc2ccc3cncnc3c2)cc1	1875379919	ZOAKEBHNFNAQGK-KKSFZXQISA-N	291.354	2.893	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)ccc1C)[C@H](CC)CO	1875382287	XDUZVGMVBIRRCZ-OAHLLOKOSA-N	261.365	2.589	0	50	CFAA	
O=C(Nc1ccccc1)[C@H]1CC(c2ccc(F)cc2)=NO1	1875346071	ROKGMQPLVBYEIJ-OAHLLOKOSA-N	284.290	2.957	0	50	CFAA	
CCc1nc(C)c(CN2CCO[C@@H](c3ccccc3)C2)[nH]1	952964852	BWOZBZOJUBVZLH-MRXNPFEDSA-N	285.391	2.854	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1C[C@@](C(C)C)(O2)N(C)C(=O)N1	1776004355	QXSRXJLLIDHSRC-DOMZBBRYSA-N	260.337	2.826	0	50	CFAA	
Cc1conc1CNC(=O)C[C@H]1CCCC[C@H]1C	1334856743	IEJNGGVGYDTNES-ZYHUDNBSSA-N	250.342	2.816	0	50	CFAA	
CCc1ncoc1C(=O)N(CC)c1ncccc1C	1338167092	PXGBELWEXSHHJE-UHFFFAOYSA-N	259.309	2.607	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C	4843216	VRHMKIUXPWSEJF-LLVKDONJSA-N	269.410	2.997	0	50	CFAA	
O=Cc1cc2c(c(-c3ccncc3)c1)OCCCO2	1535184716	YRJRDVGYNOTUKF-UHFFFAOYSA-N	255.273	2.722	0	50	CFAA	
CCc1noc(CC)c1CNC(=O)[C@@H]1CCCO[C@@H]1CC	277019114	MQKFGVSSGXCHRY-BXUZGUMPSA-N	294.395	2.621	0	50	CFAA	
CC(C)n1c(NC(=O)c2ccncn2)nc2ccccc21	1586474825	SELZAAAJZIRMHW-UHFFFAOYSA-N	281.319	2.660	0	50	CFAA	
Cc1ccc2c(c1)NC(=O)CN[C@H]2c1ccccc1	170091766	SANHRQNXGJKNOG-INIZCTEOSA-N	252.317	2.626	0	50	CFAA	
O=C(CCOCC(F)F)NCCc1cccc(Cl)c1	170610905	RBQWJJBITJCVBJ-UHFFFAOYSA-N	291.725	2.671	0	50	CFAA	
Cc1cccc(NC(=O)N2CCC[C@@H]2Cn2cccn2)c1	584906986	PAYZSKOYPMXZMA-OAHLLOKOSA-N	284.363	2.888	0	50	CFAA	
ClC1(Cl)C[C@@H]1CNCc1nncn1-c1ccccc1	585117453	DQQWODOAEFBZMV-SNVBAGLBSA-N	297.189	2.551	0	50	CFAA	
C[C@@H](O)C(=O)NC(C)(C)Cc1ccc(C(F)(F)F)cc1	189603299	YIIAOSNPQLEYAN-SECBINFHSA-N	289.297	2.524	0	50	CFAA	
FC1(F)Oc2cccc(Cn3nnc4c3CCCC4)c2O1	664141574	VUTDBBZEEMYRLE-UHFFFAOYSA-N	293.273	2.527	0	50	CFAA	
C[C@]1(c2ccc(F)cc2)CCN(c2nc(C(=O)O)co2)C1	576878032	VKAWTHOGGQYDDV-HNNXBMFYSA-N	290.294	2.680	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)CN1CCCCCC1	1506421605	KEVDXEFOPKUGGZ-INIZCTEOSA-N	296.455	2.670	0	50	CFAA	
CCc1nc(CN(C)CCCOc2cccc(C)c2)n[nH]1	1506398515	CSZDHLRLUMNMHC-UHFFFAOYSA-N	288.395	2.576	0	50	CFAA	
CCc1noc(NC(=O)[C@H](C)N2CCCCCC2)c1C	1529168995	PRFDGOYDQCBNLR-LBPRGKRZSA-N	279.384	2.748	0	50	CFAA	
COc1ccc(O[C@H](C)C(=O)NC2CCCC2)cc1	514410	RHBVXHNSEQQHOF-LLVKDONJSA-N	263.337	2.521	0	50	CFAA	
O=C(O)C1(c2cccc(Br)c2)CCC1	21952741	VCJRGYDROYTPHN-UHFFFAOYSA-N	255.111	2.955	0	50	CFAA	in-vitro
O=C(NCc1cnoc1C1CC1)[C@@H]1CCc2cccc(O)c21	1615585601	DMDOEYRNJSZNAF-CYBMUJFWSA-N	298.342	2.604	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2C[C@@H](N)C23CCC3)c(C(C)C)n1	1615555318	QYYKGRAEESJWLY-KGLIPLIRSA-N	287.407	2.513	0	50	CFAA	
CC(C)(C)C1CCC(O)(CNC(=O)c2ccns2)CC1	1615590719	ORCYPIYSVQPQPP-UHFFFAOYSA-N	296.436	2.840	0	50	CFAA	
C[C@@H](NC(=O)NCc1noc2ccccc12)c1cccnc1	1628758151	JZQJHDHYZKKFMY-LLVKDONJSA-N	296.330	2.783	0	50	CFAA	
CCCNC(=O)c1nnn(-c2ccc(C)c(Cl)c2)c1C	11690249	VAMIERKHJZZNIF-UHFFFAOYSA-N	292.770	2.677	0	50	CFAA	
Cc1scc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1C	16580290	LXOLBRPCIQTSLT-DTORHVGOSA-N	253.367	2.614	0	50	CFAA	
COc1cc(C(=O)NCCCOC2CCCC2)ccc1F	151115178	XXGIDMRBPLAISE-UHFFFAOYSA-N	295.354	2.913	0	50	CFAA	
NC(=O)N1CCC(c2ccc(Br)cc2)CC1	225746837	MMPZFMYMICHDKX-UHFFFAOYSA-N	283.169	2.707	0	50	CFAA	
Cn1cc([C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)cn1	116120015	WOYAGUKZCSUWNZ-GFCCVEGCSA-N	289.766	2.703	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@]2(C)Cc2ccccc2)nn1C	334762847	OEFIXHILLWHPRT-GOSISDBHSA-N	297.402	2.966	0	50	CFAA	
Cc1ccc(C)c([C@@H]2CN(CCCC(=O)O)[C@@H](C)CO2)c1	247497127	LJBWRFFMCXFWMP-HOCLYGCPSA-N	291.391	2.930	0	50	CFAA	
COCC(=O)NC(c1ccccc1)c1ccccc1	304134	FQJKVWGRKBADFP-UHFFFAOYSA-N	255.317	2.539	0	50	CFAA	
Cc1ncsc1CCN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21	230052028	DRTPRFXPKBAXPB-AVGNSLFASA-N	294.420	2.712	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)NC[C@@H]1CCCO1	6701494	YUXNFIMLPPGXLX-RDVIWEACSA-N	277.408	2.888	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@]2(CCNC2)C1	290134317	ZQVJRYNYQFUWMU-MRXNPFEDSA-N	292.810	2.864	0	50	CFAA	
O=C(Nc1cnc(Cc2ccc(F)cc2)nc1)C12CC1C2	2325897654	CJAHPDCPVXBHHQ-UHFFFAOYSA-N	283.306	2.555	0	50	CFAA	
COc1cc(C)c(NC(=O)[C@@H]2CCCN2C(C)C)cc1F	935451009	DEDPJJPNODSYJG-AWEZNQCLSA-N	294.370	2.954	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1ccc(Cl)cc1	51530	DGIODHUQSYKFKR-OLZOCXBDSA-N	293.750	2.623	0	50	CFAA	
COc1ccccc1NC(=O)COc1ccccc1	123411	PBNOOYDCZWEDQI-UHFFFAOYSA-N	257.289	2.713	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccc(OCC)cc2)C1	237697	MQGQVPXXDSPQIX-HNNXBMFYSA-N	291.391	2.860	0	50	CFAA	
O=C(NC1CCCCC1)c1ccc2snnc2c1	270058	CBGWYIJMLGPKSK-UHFFFAOYSA-N	261.350	2.754	0	50	CFAA	
CSc1nc(C)c(Br)c(Cl)n1	1637881	HAEVAPWVIGZOMO-UHFFFAOYSA-N	253.552	2.923	0	50	CFAA	in-vitro
Cc1ccc(OCCCCCCNCCO)c(C)c1	2380015	ANYCHFNVJOZGEJ-UHFFFAOYSA-N	265.397	2.825	0	50	CFAA	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(N)cc2)c1	2572674	CZOMDJJAFZSMPA-UHFFFAOYSA-N	276.361	2.686	0	50	CFAA	
COC(=O)CCC(=O)Nc1cccc2ccccc12	2937683	XUIKSWAWRAMUOX-UHFFFAOYSA-N	257.289	2.732	0	50	CFAA	
CC(=O)c1cc2c(cc1NC(=O)C(C)(C)C)OCCO2	4739302	NIXKMXAQOOLNMA-UHFFFAOYSA-N	277.320	2.645	0	50	CFAA	
Sc1nc2ccccc2c2nc(-c3ccncc3)nn12	6231381	NFTWXJKYHTUVKD-UHFFFAOYSA-N	279.328	2.628	0	50	CFAA	
CCc1cc(N[C@@H](C)c2ncc[nH]2)nc(-c2ccccn2)n1	225648992	XJTILIHDXPXZNY-NSHDSACASA-N	294.362	2.997	0	50	CFAA	
NC(=O)c1cccc2c(Br)cccc12	20136213	LACXAOKQABXJRX-UHFFFAOYSA-N	250.095	2.701	0	50	CFAA	
COc1ccc(C(=O)N[C@H](c2nc(C)no2)C(C)C)cc1	112029498	ADTXTCXWMXTTFD-ZDUSSCGKSA-N	289.335	2.514	0	50	CFAA	
CCN(CCn1cccn1)Cc1ccnc2ccccc12	65372674	BGYGJRKSRDQKEC-UHFFFAOYSA-N	280.375	2.953	0	50	CFAA	
CCc1ccccc1-c1cccc(N2CCNCC2)n1	67833807	YINRIENHPCLCSI-UHFFFAOYSA-N	267.376	2.721	0	50	CFAA	
C[C@H](NCc1ccc(-n2cccn2)nc1)c1cccc(O)c1	252478731	ATXJAXOOTJZALP-ZDUSSCGKSA-N	294.358	2.824	0	50	CFAA	
CC(C)N(Cc1cn(C)nn1)[C@@H](C)c1ccccc1	428864322	SWOAANNWFIGPDL-ZDUSSCGKSA-N	258.369	2.787	0	50	CFAA	
CCC[C@@H]1N=C(O)N(c2c(C)cccc2CC)C1=O	328595218	OHWNSDVFXAEXPA-LBPRGKRZSA-N	260.337	2.987	0	50	CFAA	
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1	865	TWIIVLKQFJBFPW-UHFFFAOYSA-N	271.272	2.570	0	50	CFAA	biogenic,world
Cc1cc(-c2nc(-c3ccc4c(n3)CCCC4)no2)n[nH]1	329729740	PHQUFQFHXZDWIH-UHFFFAOYSA-N	281.319	2.709	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc(CCC(=O)O)cc2)o1	124785865	NSWZYJIATIHYKR-UHFFFAOYSA-N	288.303	2.561	0	50	CFAA	
COC[C@H](C)C(=O)Nc1ncc(C(C)(C)C)s1	330915663	KDMPOUYZIAVSDD-QMMMGPOBSA-N	256.371	2.662	0	50	CFAA	
Cc1nc([C@@H]2CCCN(Cc3ccsc3)C2)cc(=O)[nH]1	72171462	KJGWLHNGRXQEJB-CYBMUJFWSA-N	289.404	2.519	0	50	CFAA	
CC(C)N1CCN(CCCN2CCC[C@@H](C3CC3)C2)CC1	367994460	SAGCHAOMEHACPK-GOSISDBHSA-N	293.499	2.525	0	50	CFAA	
O=C(O)c1cc2c(Br)cc(F)cc2[nH]1	214600328	QLXJQHDHMHTMAL-UHFFFAOYSA-N	258.046	2.768	0	50	CFAA	
CC[C@@](NC(=O)[C@@H]1CC=CCC1)(C(=O)O)c1ccccc1	262445222	OPDHVWHIEAMJMP-DYVFJYSZSA-N	287.359	2.849	0	50	CFAA	
N[C@@H]1CCCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1	158402402	VLSGHWYVEXNSLY-KTRBRXNASA-N	298.308	2.668	0	50	CFAA	
CC(C)OC(=O)CSc1ncnc2c(F)cccc12	241144846	JTPAMHNAYKOVHV-UHFFFAOYSA-N	280.324	2.813	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)c1cccc(C(F)(F)F)c1	48659072	DIEHTLCJNOSQLJ-SNVBAGLBSA-N	287.281	2.862	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)c2ccccc2C(F)(F)F)C1	76246041	RUSRPOYTSHWCKC-SNVBAGLBSA-N	287.281	2.956	0	50	CFAA	
CC(C)[C@@H](CC(=O)O)NC(=O)c1cc(Cl)ccc1F	136190909	JXZNXVSCYFFWDK-LLVKDONJSA-N	287.718	2.708	0	50	CFAA	
CC(C)n1cc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cn1	82086672	BEWPCNWLMNDCPI-UBHSHLNASA-N	261.369	2.773	0	50	CFAA	
O=C(Nc1ccccc1OC1CCCC1)[C@@H]1CCCNC1	178037359	BBNCLZJHNWJJHU-CYBMUJFWSA-N	288.391	2.946	0	50	CFAA	
O=NC=C1C=CN(CN2C=CC(=CN=O)C=C2)C=C1	195804013	CMMIGIRGSXYBDN-UHFFFAOYSA-N	256.265	2.931	0	50	CFAA	
O=C(CC(F)(F)F)N1CC[C@@H](c2ccccc2)C1	194846759	WVNGREYCDWNMCN-LLVKDONJSA-N	257.255	2.955	0	50	CFAA	
CC(=O)c1cccc(-c2cc(OC(C)C)nc(N)n2)c1	97797774	FTBUHLSSDVPDBR-UHFFFAOYSA-N	271.320	2.716	0	50	CFAA	
CCN(CC)C(=O)c1ccc(C(=O)N(CC)CC)s1	90449447	OIFVMBSLDKKLIY-UHFFFAOYSA-N	282.409	2.712	0	50	CFAA	
Cc1nc(-c2ccc(CO)o2)n(CC2CCCCC2)n1	96153588	JDPZQLMCVQKRBG-UHFFFAOYSA-N	275.352	2.919	0	50	CFAA	
OCCn1nc(C2CC2)nc1-c1cc(Cl)ccc1F	96152113	IWYLICMTMPAMJT-UHFFFAOYSA-N	281.718	2.607	0	50	CFAA	
OC[C@@]1(CC2CC2)CCCN(c2nccs2)C1	91987955	ZZSONJWTMWSLOU-CYBMUJFWSA-N	252.383	2.522	0	50	CFAA	
O=C(O)[C@H](O)c1cc(Br)cc(C(F)(F)F)c1	95642851	ONDYSDOPVUUHLQ-SSDOTTSWSA-N	299.042	2.586	0	50	CFAA	
CN(C)c1cccc(-c2n[nH]c(C(F)(F)F)n2)c1	96133242	MKTSPQFXQUFTBT-UHFFFAOYSA-N	256.231	2.557	0	50	CFAA	
Clc1cccc2ncc(I)n12	96029217	MLLMKNJRUHQMIO-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	
CCN(Cc1ccc(SC)cc1)Cc1nc(C)n[nH]1	244701225	KCJYHWIKKUPFAL-UHFFFAOYSA-N	276.409	2.857	0	50	CFAA	
CC(C)C[C@@H](NC(=O)c1cccn1C)c1cccnc1	534674471	HCRYTTVISNCALT-CQSZACIVSA-N	271.364	2.937	0	50	CFAA	
CCN(CCCCO)C(=O)NCc1ccc(C)c(C)c1	534576245	YTWUEEOXAIQTRC-UHFFFAOYSA-N	278.396	2.607	0	50	CFAA	
COc1cc(Br)cc2c1OC[C@@H](C(C)=O)C2	675063947	UTMSFZIZYJGPSL-VIFPVBQESA-N	285.137	2.598	0	50	CFAA	
Cc1cc(C)n(CCN(C)c2nc(-c3ccccc3)no2)n1	670454434	UUBIPJUXCKPDKY-UHFFFAOYSA-N	297.362	2.686	0	50	CFAA	
CN(C)c1cccc(CNc2nc3ccccc3n2C)n1	270580532	PZIYRJUVHBMLBS-UHFFFAOYSA-N	281.363	2.646	0	50	CFAA	
CC(C)c1cccc(CC(=O)N[C@H](CCO)C2CC2)c1	1875302549	VRRYILQUGNNWTH-MRXNPFEDSA-N	275.392	2.630	0	50	CFAA	
Cc1nc([C@H](C)NCc2c(Cl)ccnc2Cl)n[nH]1	952877189	MIUKEPJFACGXFX-LURJTMIESA-N	286.166	2.666	0	50	CFAA	
CC(C(=O)N1Cc2cncnc2[C@H](C)C1)=C1CCCC1	952994382	SSMRURLSAINAEA-LLVKDONJSA-N	271.364	2.813	0	50	CFAA	
Cc1ccc2c(c1)c([C@H](C)NC(=O)/C=C/CN(C)C)cn2C	1875376855	LAXIGDAHKURHAA-UZYOAWRESA-N	299.418	2.782	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)c1[nH]c(C)nc1C	952868598	CSIPOZADFAQBLK-UHFFFAOYSA-N	286.379	2.864	0	50	CFAA	
CN(C)C1(CNCc2cccc3nonc23)CCCCC1	952969098	RSXVJOZCKDMNDI-UHFFFAOYSA-N	288.395	2.577	0	50	CFAA	
O=C(C[C@@H]1CCCO1)Nc1cc(Cl)cc2cn[nH]c12	890496779	ZZERSJAGEKPRPH-JTQLQIEISA-N	279.727	2.724	0	50	CFAA	
COCCn1cc(CN[C@H]2CCCC(F)(F)CC2)cn1	1776006723	UJOYYMZMNDSVSP-ZDUSSCGKSA-N	287.354	2.587	0	50	CFAA	
CC[C@@H]1OCCC[C@H]1C(=O)N(C)c1nc2ccccc2o1	276936218	ABODQANUTIGINQ-YPMHNXCESA-N	288.347	2.996	0	50	CFAA	
CC(C)COC[C@@H](O)CN1CCc2sccc2[C@H]1C	170599666	PGFVWSUKTALBPE-OLZOCXBDSA-N	283.437	2.701	0	50	CFAA	
CC(C)CC[C@@H]1CCC[C@H]1NCCCN1CCOCC1	170669126	VKBMUELRTGUGJH-DLBZAZTESA-N	282.472	2.903	0	50	CFAA	
O=C(/C=C/c1ccc[nH]1)OCCCc1ccncc1	170602845	WQXPVHPCLFICCY-AATRIKPKSA-N	256.305	2.599	0	50	CFAA	
COC(=O)CCC(=O)N[C@H]1CC[C@H](c2ccc(F)cc2)C1	279970169	NGWNVCKLBDFIRR-JSGCOSHPSA-N	293.338	2.531	0	50	CFAA	
C[C@H]1CN(C(=O)c2cnc(-c3ccccc3)o2)[C@H](C)CN1C	585135644	ULGOSXJNQVVMQY-QWHCGFSZSA-N	299.374	2.506	0	50	CFAA	
Cc1occc1[S@@](=O)CC(=O)N[C@@H](C)c1ccccc1	189653815	ISXGSHOUHMQYJP-YBTHPKLGSA-N	291.372	2.573	0	50	CFAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccccc1)c1ccoc1	190206107	UIKRIHCOKGVWNW-ZFWWWQNUSA-N	271.316	2.787	0	50	CFAA	
Clc1c[nH]ccc1=N[C@@H](C1CC1)[C@@H]1CCCCO1	656209162	QPUPCDDHGSUBNQ-KBPBESRZSA-N	266.772	2.917	0	50	CFAA	
C[C@@H]1CCCCCN1C(=O)c1ccc(OCC(=O)O)cc1	659758459	SBDJMUHMQBBPJO-GFCCVEGCSA-N	291.347	2.555	0	50	CFAA	
Cc1ccccc1NC(=O)Cn1ccc(=O)c(C(C)C)c1	1615587634	ONNZITOUAGTSQM-UHFFFAOYSA-N	284.359	2.919	0	50	CFAA	
Cn1ccc(C2CCN(Cc3ccsc3)CC2)cc1=O	1772807925	CWPKAKZPHKYITF-UHFFFAOYSA-N	288.416	2.826	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)c1ccc(-c3cnco3)cc1)C2	1772807696	RXECPCZUUWOZMC-XJKSGUPXSA-N	268.316	2.824	0	50	CFAA	
O=C(CCCc1ccc(F)cc1)N1CCC[C@@H]1C1(O)CC1	1772809254	QSGITRXKVQDZOB-OAHLLOKOSA-N	291.366	2.664	0	50	CFAA	
COc1nc(Nc2ccc(C(C)(C)C)cc2)nc(OC)n1	5284323	AJUSJUJULQLDNZ-UHFFFAOYSA-N	288.351	2.930	0	50	CFAA	
Cc1cc(S[C@H](C)C(=O)Nc2ccc(O)cc2)ncn1	12000564	LZKKQYIHVAXYBL-SNVBAGLBSA-N	289.360	2.610	0	50	CFAA	
Cc1ccc(Cl)c(O[C@@H](C)C(=O)Nc2nncs2)c1	13325402	LCMKNGACBPBZPZ-QMMMGPOBSA-N	297.767	2.906	0	50	CFAA	
CC(C)CC(=O)N1CCN(Cc2ccc(F)cc2)CC1	19782395	OXTLOLKVUMVCLE-UHFFFAOYSA-N	278.371	2.516	0	50	CFAA	
CCc1cc(N[C@H]2CC[C@H](Oc3cnccn3)CC2)ncn1	1646081672	LQRGIZUKAGSLAY-HDJSIYSDSA-N	299.378	2.631	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1nc3ccccn3c1C)C2	1857671674	WUPIRTRJKFCUDX-UHFFFAOYSA-N	292.342	2.502	0	50	CFAA	
O=C(O)c1occc1CNC(=O)[C@@H]1C[C@@H]1C1CCCCC1	659200600	JRJKLFIBODBRKC-CHWSQXEVSA-N	291.347	2.810	0	50	CFAA	
c1ccc2c(c1)OCC[C@H]2c1noc(C2CSC2)n1	923886424	VNJQIFCDMXGIPS-LLVKDONJSA-N	274.345	2.814	0	50	CFAA	
CN1CCC[C@@H]1CCNC1C2CC3CC(C2)CC1C3	277390	RSNBIESXEKYLMW-OBYDGYHJSA-N	262.441	2.885	0	50	CFAA	
Cc1nc(CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)oc1C	253086001	AFQUIHWXSHJAPV-RRFJBIMHSA-N	278.396	2.807	0	50	CFAA	
C[C@H](CN(C)CC1(CO)CCOCC1)c1ccccc1	97499624	TZPPCZOQVOJXMP-OAHLLOKOSA-N	277.408	2.511	0	50	CFAA	
CCn1ccc(C(=O)Nc2c[nH]nc2C2CC2)c1C	2325762180	ONWGVAUGWCKPJI-UHFFFAOYSA-N	258.325	2.669	0	50	CFAA	
Cc1ncc(NC(=O)c2n[nH]c3ccc(F)cc23)s1	2325868629	DLUGSSPWCVKLHH-UHFFFAOYSA-N	276.296	2.719	0	50	CFAA	
CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C	170738	QUSJUYGHRCPKQJ-UHFFFAOYSA-N	266.304	2.687	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)NC(=O)N1C	178965	BSGIBTPEGPMHIV-AWEZNQCLSA-N	288.347	2.608	0	50	CFAA	
CCC[C@@H](CCC(=O)NC1CCCCC1)C(=O)O	2830067	DECNCJAZQXURMI-NSHDSACASA-N	255.358	2.716	0	50	CFAA	
CC(C)C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	3199775	MKRFXFYXNSJWRC-KBPBESRZSA-N	272.348	2.854	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2nc(C)c(C)c2C)cc1C	4666945	YCMZAGTXOAVMCY-UHFFFAOYSA-N	278.377	2.662	0	50	CFAA	
CCC(CC)NCc1ccc(OC)c(OC)c1OC	4703385	PNZXLXZPHYLETK-UHFFFAOYSA-N	267.369	2.991	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1ccc2ccccc2c1	4775549	WISAKOFOTMMKPE-LLVKDONJSA-N	263.362	2.917	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cn1	6742038	NXIHZQWVIKXYGU-NXEZZACHSA-N	282.727	2.565	0	50	CFAA	
O[C@@H]1C[C@@H](c2ccc(F)cc2)N(c2ncc(Cl)cn2)C1	225512454	VELPUGWKIZQOCM-OLZOCXBDSA-N	293.729	2.581	0	50	CFAA	
CCN(Cc1c(C)nn(CC)c1C)Cc1cc(C)nn1C	55358832	ZTEFUQHDYQKIGU-UHFFFAOYSA-N	289.427	2.584	0	50	CFAA	
NC(=O)COc1c(Cl)cc(Cl)cc1Br	9779898	PNDKNOPYTZFFQF-UHFFFAOYSA-N	298.951	2.620	0	50	CFAA	
CCc1nc(C)cc(N[C@@H](CC)c2ccnn2C)n1	65435882	RPRNNCBZIIJJCM-NSHDSACASA-N	259.357	2.644	0	50	CFAA	
Cc1cnccc1-n1nc(C(C)C)nc1-c1ccnc(N)c1	65386395	SCGIFVJGPIJFSS-UHFFFAOYSA-N	294.362	2.738	0	50	CFAA	
COc1cc(NC(=O)N2C[C@H](C)[C@@H]2c2ccccc2)ncn1	120137854	ZMFPYIOJUZPJTR-XHDPSFHLSA-N	298.346	2.710	0	50	CFAA	
Cc1ccnc(N2CCN(c3ccccn3)CC2)c1Cl	358849399	XMJFFDUDGHWRNJ-UHFFFAOYSA-N	288.782	2.765	0	50	CFAA	
Cc1ccc([C@@H]2C[C@H]2C(=O)O)c(Br)c1	122519562	HHXZNQACCZQPRP-DTWKUNHWSA-N	255.111	2.946	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1N[C@H]1CCC[C@H](C2CC2)C1	328634393	MTLNZLFHPOIYQG-VGWMRTNUSA-N	289.423	2.809	0	50	CFAA	
Oc1ccccc1CCc1nncn1-c1cccc(F)c1	67947150	ZSMATAPCMIBTSW-UHFFFAOYSA-N	283.306	2.897	0	50	CFAA	
COc1ccc(-c2cc(=O)ss2)c(OC)c1	988822	DAVAQMMWGJWYQK-UHFFFAOYSA-N	254.332	2.854	0	50	CFAA	
COC(C)(C)C1=NN=C(NC2CCCCC2)SC1	253423899	MQEAWWVZXBKDPB-UHFFFAOYSA-N	269.414	2.793	0	50	CFAA	
O=C(O)c1ccccc1CN1CCC2(CCOCC2)CC1	72141922	SZOJZTYIJAUYBG-UHFFFAOYSA-N	289.375	2.777	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NC[C@@H](O)c1ccccc1	241644523	PRMFLLKHJBSZCZ-ARLBYUKCSA-N	273.376	2.663	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N2CCC[C@H]2c2ncc[nH]2)c1	331679752	ZZGFTJPZORQHHM-HIFRSBDPSA-N	299.374	2.849	0	50	CFAA	
O=C(c1ccc(C(F)(F)F)cc1)N1CCn2cncc2C1	72146986	FDSMZPKOPMVXOO-UHFFFAOYSA-N	295.264	2.558	0	50	CFAA	
Cn1ccccc1=NCCc1c[nH]c2ccccc12	334157764	BCZOEQMHDCXZPK-UHFFFAOYSA-N	251.333	2.650	0	50	CFAA	
CCc1[nH]ccc1C(=O)N1CCC2(CCOCC2)[C@H]1C	335957439	UGKVQHNOHGGRQX-GFCCVEGCSA-N	276.380	2.608	0	50	CFAA	
C[C@H]1CCCN(C(=O)[C@@H](C)OCC(F)(F)F)CC1	130444247	GPWHGXNCQLVXIQ-VHSXEESVSA-N	267.291	2.602	0	50	CFAA	
O=C(c1cccnc1)N1CCc2cc(F)c(F)cc21	336507022	HUXBFAPYKDKVGS-UHFFFAOYSA-N	260.243	2.563	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H](NC(=O)[C@H]1CCNC1)c1ccc(Cl)cc1	262652992	XMGNJZUBFMIIDW-WCUVEOEZSA-N	292.810	2.763	0	50	CFAA	
O=C(Nc1cccnc1-n1cccn1)[C@@H]1[C@H]2CCCC[C@H]21	245499391	YAFNZYPNSKZXST-IMRBUKKESA-N	282.347	2.642	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NC1(c2ccccc2)CCOCC1	533114797	INHRKKWDEICIDH-CQSZACIVSA-N	273.376	2.855	0	50	CFAA	
Cc1nnc(N2CCC(n3c(C)nc4ccccc43)CC2)o1	287808622	PQJQIZFFIOGWDU-UHFFFAOYSA-N	297.362	2.878	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	225265671	NNOQHTPRJLAPCM-ZOBORPQBSA-N	289.375	2.767	0	50	CFAA	
O=C(Cc1cccs1)NCc1nc(-c2ccccc2)no1	41151763	JOIIQKJEVLXCPD-UHFFFAOYSA-N	299.355	2.657	0	50	CFAA	
Cc1cc(C(=O)Nc2cnn(C)c2C)nc2ccccc12	177251078	BIYSBPUAKVDGAZ-UHFFFAOYSA-N	280.331	2.837	0	50	CFAA	
C[C@H](c1ccc(Br)cc1)C1OCCO1	196530371	SKUOMLDWJCSXTR-MRVPVSSYSA-N	257.127	2.926	0	50	CFAA	
CC[C@H](C)[C@@H](NC(=O)N1CCCc2ccccc21)C(=O)O	40547470	YCXJWZMMTSVQPW-SMDDNHRTSA-N	290.363	2.648	0	50	CFAA	
Nc1ccc2ccn(Cc3ccc(CO)cc3)c2c1	133129745	ZWSQIIMNYXMDMB-UHFFFAOYSA-N	252.317	2.764	0	50	CFAA	
CCOc1cc(N2CC(C)(C)[C@H]2c2cccnc2)ncn1	291869328	NKAMRVNBBYQWSR-OAHLLOKOSA-N	284.363	2.858	0	50	CFAA	
O=C([C@H]1Cc2ccccc2S1)N1CC(c2ccncc2)C1	426523291	ZGARMMFFVQWEQT-MRXNPFEDSA-N	296.395	2.724	0	50	CFAA	
CCc1ccccc1OC1CN(C(=O)c2cccnc2)C1	82099407	VVSBAHQMRALBFE-UHFFFAOYSA-N	282.343	2.547	0	50	CFAA	
Cc1nc(C(=O)NC2[C@H](C)CCC[C@H]2C)c(C)o1	293741315	PFLFWSGLCKDCME-RKDXNWHRSA-N	250.342	2.846	0	50	CFAA	
CN1CCCC[C@@H]1Cn1sc2ccccc2c1=O	95366415	NPODVIUTFCBYEZ-LLVKDONJSA-N	262.378	2.547	0	50	CFAA	
CCn1nc(-c2cccc(Cl)c2)nc1N(C)C	96163283	CPQMQQMMUKUXFP-UHFFFAOYSA-N	250.733	2.684	0	50	CFAA	
Cc1ccc(NC(=O)N(C)[C@H](C)c2ccncn2)c(C)n1	96161879	NPONGYSEZWRGGZ-GFCCVEGCSA-N	285.351	2.713	0	50	CFAA	
CCCc1noc([C@H](c2cccnc2)N2CCCC2)n1	95359703	IJPWAIXXYTUJMI-AWEZNQCLSA-N	272.352	2.602	0	50	CFAA	
Cc1cccc(Cn2ncnc2[C@@H](C)CN2CCCC2)c1	91425955	LIDKUXZENJEOQT-HNNXBMFYSA-N	284.407	2.834	0	50	CFAA	
Cc1occc1C(=O)O[C@@H]1[C@H]2CCO[C@H]2C1(C)C	247991191	AVDMCFVUNDWCGU-QJPTWQEYSA-N	250.294	2.558	0	50	CFAA	
COC[n+]1cn(Cc2ccc(C)cc2)c2ccccc21	261490717	SBUCWHCWKNNFOL-UHFFFAOYSA-N	267.352	2.889	0	50	CFAA	
Cc1csc(CN[C@@H](C)CCn2ccnc2C)n1	584888369	FJCZXHOYXKWXRM-JTQLQIEISA-N	264.398	2.525	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)COc1cccc(C)c1	670435027	XARSPGVICUQNPO-FOLVSLTJSA-N	289.375	2.542	0	50	CFAA	
Nc1cc(Br)c(F)cc1Br	67796584	KQGCUINAKBXZKQ-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	in-vitro
O=C(NCC1CCC1)c1cc2cc(F)cc(F)c2[nH]1	1875306456	HGMSNKISFHBNIH-UHFFFAOYSA-N	264.275	2.976	0	50	CFAA	
Cc1noc(CCCc2nnc(-c3ccccc3F)o2)n1	952874685	OMNGBFCGFUHRBA-UHFFFAOYSA-N	288.282	2.742	0	50	CFAA	
Cc1ccccc1S(=O)(=O)Nc1nccnc1C(C)C	952992095	AQDLLXWBPPTKAZ-UHFFFAOYSA-N	291.376	2.709	0	50	CFAA	
C[C@H]1CCc2n[nH]cc2[C@@H]1C(=O)N1Cc2ccccc2C1	878749731	CGVOJNQETWITNA-MEDUHNTESA-N	281.359	2.618	0	50	CFAA	
CC1=C(CN(C)[C@H](C)CC(N)=O)C(C)(C)CCC1	952872811	CRCSFBIMHPCDBT-GFCCVEGCSA-N	252.402	2.709	0	50	CFAA	
CC(C)[C@H]1C[C@@H](Cc2nc(Cc3ccon3)no2)CCO1	274000019	SYQXXYJEWQHIBZ-WCQYABFASA-N	291.351	2.642	0	50	CFAA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(CC2CCC(F)(F)CC2)C1	888079328	XADOSICZQGSSPH-CHWSQXEVSA-N	299.365	2.997	0	50	CFAA	
Cc1[nH]nc(CNc2cc(NC3CC3)nc(Cl)n2)c1C	1775992976	XJJRPDWBZPNEQQ-UHFFFAOYSA-N	292.774	2.656	0	50	CFAA	
CC(C)C[C@H](NC(=O)Cc1cn[nH]c1)c1ccccc1	1775987255	UTDLBPIBNPLKPR-HNNXBMFYSA-N	271.364	2.856	0	50	CFAA	
CCSCc1cc(C(=O)N[C@H]2CCCC23CC3)no1	601703955	HQRQLHYXLQOIIK-LBPRGKRZSA-N	280.393	2.990	0	50	CFAA	
Cc1ccc2nc(C)cc(C(=O)N3CCn4nccc43)c2c1	585081536	AHKOZTUHBNFCQL-UHFFFAOYSA-N	292.342	2.709	0	50	CFAA	
O=C(c1cscn1)N(c1ccccc1)[C@@H]1CCOC1	192080155	QNKWXSVOZOGBGG-GFCCVEGCSA-N	274.345	2.579	0	50	CFAA	
CC1(C)Cc2cccc(CNc3cnccn3)c2O1	192152067	AFVNPJASPXPIDT-UHFFFAOYSA-N	255.321	2.802	0	50	CFAA	
CC[C@H](C)c1ccccc1OCC(=O)N1CCC[C@H](N)C1	195115922	KNVQWOCLGCEGRH-KBPBESRZSA-N	290.407	2.529	0	50	CFAA	
C[C@@H](CC1CC1)Nc1ccc(N2CCNC2=O)cc1	195566455	LLYFKZFXGVBANE-NSHDSACASA-N	259.353	2.817	0	50	CFAA	
COC[C@H]1CCN1C(=O)c1c[nH]cc1-c1ccccc1	567901317	FNAZPLDYGFFIAN-CYBMUJFWSA-N	270.332	2.543	0	50	CFAA	
CCc1nc(-c2ccc(OC)c3nc(C)ccc23)nn1C	1506416209	VGUYFPFPCQFVEE-UHFFFAOYSA-N	282.347	2.910	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1cccc3c1NCCC3)C2	1775983251	UQBROBGMWXOIAM-GUYCJALGSA-N	270.376	2.917	0	50	CFAA	
CCCc1noc(CN(CC2CCC2)C[C@H]2CCCO2)n1	12752427	AINUODGHLQMHCH-CQSZACIVSA-N	293.411	2.803	0	50	CFAA	
O=C(NCCCc1ccccc1)c1ccc2c(c1)OCCO2	13326866	HMGZXVXDXGLGAJ-UHFFFAOYSA-N	297.354	2.820	0	50	CFAA	
Cc1cc(C(=O)NCc2ccccc2Cl)no1	13327337	UYGZTQGGWKLLDF-UHFFFAOYSA-N	250.685	2.566	0	50	CFAA	
Cc1ccccc1CN1CCN(Cc2ccccn2)CC1	19364127	VNAIPHCKPYYNEZ-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
O=C(NCc1cccc(F)c1Cl)c1cccc(O)n1	1857703136	VERYOWYXHKKMIZ-UHFFFAOYSA-N	280.686	2.510	0	50	CFAA	
CCCNc1ncnc2c1cnn2-c1ccccc1	2375239	DIHDNAVRNLUZNU-UHFFFAOYSA-N	253.309	2.637	0	50	CFAA	
O=C(O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1	2599106	ZYTWXMBGOUJDHJ-UHFFFAOYSA-N	277.283	2.904	0	50	CFAA	in-vitro
CO[C@@H]1C[C@@H](N(C)C(=O)c2ocnc2C2CC2)C12CCC2	333960434	LCRRESTWEPGTFW-VXGBXAGGSA-N	290.363	2.582	0	50	CFAA	
CCOC(=O)c1cn2cc(Br)c(C)cc2n1	15021074	KFYZFJNFCVMAEH-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	in-vitro
CC[C@H](CC(=O)NC[C@H]1CCC[C@H]1O)c1ccccc1	252671679	NYJOVHZJHYLQIH-FVQBIDKESA-N	275.392	2.848	0	50	CFAA	
Cn1cncc1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1	362625867	ZCIYIMGHKZZWJV-CABCVRRESA-N	283.375	2.876	0	50	CFAA	
CCC(=O)NC1CCN(C(=O)C[C@H]2CCCC[C@H]2C)CC1	947267039	LBYLYKQMOOVVGD-ZIAGYGMSSA-N	294.439	2.720	0	50	CFAA	
CC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2)CC1	12381287	GCTSUILSXHLYTI-UHFFFAOYSA-N	278.371	2.516	0	50	CFAA	
COc1ccc(C[C@@H](C)NC2CCC(O)CC2)cc1	12383619	HTQHOJCMBXAHET-LRVUVFPRSA-N	263.381	2.519	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]2CC(=O)O)cc(C)c1F	262879754	GXTJPWDZKXJGAK-GFCCVEGCSA-N	279.311	2.522	0	50	CFAA	
O[C@H]1CCCN(Cc2cc(F)ccc2Cl)CC1	293006657	DHWQJJRSWYDYQB-LBPRGKRZSA-N	257.736	2.826	0	50	CFAA	
CCn1cnnc1C1CCN(CC2CC(F)(F)C2)CC1	450380153	QXOGTGPAOXSPOB-UHFFFAOYSA-N	284.354	2.523	0	50	CFAA	
CCCCC[C@H](C)CC(=O)N1CC[C@H]2NC(=O)CC[C@H]2C1	855680093	JQFLGWXOSLFXIL-SOUVJXGZSA-N	294.439	2.720	0	50	CFAA	
Cc1cnn(Cc2nnc(-c3ccccc3)s2)c1	128046858	CSZDUWAQHGDPSN-UHFFFAOYSA-N	256.334	2.758	0	50	CFAA	
COc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1	60977	PUVZCEPDJVEPDE-UHFFFAOYSA-N	270.254	2.534	0	50	CFAA	
O[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1	199270	HVRYXSKVRXPHNJ-NSHDSACASA-N	259.271	2.662	0	50	CFAA	
O=C(c1ccc(Br)o1)N1CCCCC1	290588	JPSKOTNVMVYOJQ-UHFFFAOYSA-N	258.115	2.668	0	50	CFAA	
Cc1cc(=O)oc2cc(OCC(=O)OC(C)(C)C)ccc12	443385	SNTIENGMVRYMNR-UHFFFAOYSA-N	290.315	2.822	0	50	CFAA	
CCC(C)(C)NC(=O)c1cc(OC)cc(OC)c1	620111	GRBBJMDZSLVJCE-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	
Cc1cccc(-n2cc(CO)c(-c3cccnc3)n2)c1	2544760	YUYRRMMNWPNZDH-UHFFFAOYSA-N	265.316	2.735	0	50	CFAA	
CCc1cccc(OCCCCNCCOC)c1	3002276	URWNBMHARSDPQU-UHFFFAOYSA-N	251.370	2.644	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](N)C1	417116854	RNDQAYHRFNLDBX-RQJABVFESA-N	267.417	2.524	0	50	CFAA	
Nc1ccc2c(c1)CN(C(=O)OCc1ccccc1)C2	116383225	AXOZCJSRLOKLFH-UHFFFAOYSA-N	268.316	2.921	0	50	CFAA	
Cc1cc(Br)c(F)cc1NC(N)=S	67800252	FDKNOWNUSBPGNQ-UHFFFAOYSA-N	263.135	2.552	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CN1CCOC[C@H]1c1nc(C)no1	249111406	RLFAYVGEOPPVNB-QEJZJMRPSA-N	291.395	2.744	0	50	CFAA	
CCc1nc(CNCc2c(CC)nn(C)c2Cl)cs1	116340572	QFZKPTSPGZUUTR-UHFFFAOYSA-N	298.843	2.945	0	50	CFAA	
Cn1ccnc1CN(C[C@H]1CCOC(C)(C)C1)C1CC1	65433090	STJQVIXNGIGYBC-ZDUSSCGKSA-N	277.412	2.590	0	50	CFAA	
Cc1nc(CC2CC2)sc1C(=O)N1CCC[C@H]1CF	359605962	YHERULZPJVEGIN-NSHDSACASA-N	282.384	2.978	0	50	CFAA	
O[C@@H](CN1CCC[C@@H](N2CCCCC2)C1)c1ccccc1	229897037	UKKHXZPANGNSCE-MSOLQXFVSA-N	288.435	2.670	0	50	CFAA	
Oc1ccc(-c2nnc(-c3ccc(O)cc3)o2)cc1	3177391	BINSWEOIXQQWJW-UHFFFAOYSA-N	254.245	2.815	0	50	CFAA	biogenic
CCOCC(=O)N1CCCC[C@H]1CCc1cccc(O)c1	67741307	HYMRYSGXHFWFHB-HNNXBMFYSA-N	291.391	2.742	0	50	CFAA	
CC(C)(C)CNC(=O)C(C)(C)NCc1cccs1	121230758	ZYGKTRWFXGPELA-UHFFFAOYSA-N	268.426	2.779	0	50	CFAA	
CC(C)(C)c1cc(COc2ccccc2OCCO)no1	253419133	JBBBHDJELXMKMQ-UHFFFAOYSA-N	291.347	2.922	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3ccnnc3)cc2)c1C	360938355	TYQKBRNCPCJSOX-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
Cc1nnc([C@@H]2CC23CCN(c2ncc(C)c(C)n2)CC3)o1	361204948	WRGQRPJRISBLFD-ZDUSSCGKSA-N	299.378	2.559	0	50	CFAA	
COc1ccc2cccc(OC[C@H](O)CNC(C)C)c2c1	35645050	SHLYYDPCAGPWOZ-CQSZACIVSA-N	289.375	2.586	0	50	CFAA	in-vitro
O[C@@H](CNC1CCC2(CCCO2)CC1)c1ccccc1F	364774960	HCLLHWSUVVQFFZ-PWZRNIHTSA-N	293.382	2.941	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2ncccc2C)nc1	219576001	MCRSWIZWUWOUBH-LBPRGKRZSA-N	255.321	2.584	0	50	CFAA	
CNC(=O)Oc1ccc(C(=O)Nc2ccccc2)cc1	71772728	FBEZKUVGCBGJDP-UHFFFAOYSA-N	270.288	2.657	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCCCCN1C(=O)OC(C)(C)C	241644317	PPXDWVNVZGAJCM-FRRDWIJNSA-N	296.411	2.691	0	50	CFAA	
Oc1cc(Br)cc(I)c1	72188032	IQYQJLWQIUGDTI-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	
O=C(O)c1ccc(CNC(=O)N2CCCCCCC2)cc1	40557982	APWCXZZQHZAJEA-UHFFFAOYSA-N	290.363	2.861	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@H](C)N)C1)c1ccc(F)cc1	179221034	PDRFUHOOOJYZDF-PYHCZJRBSA-N	290.382	2.815	0	50	CFAA	
O=C1CCN(Cc2cc(F)cc(Br)c2)CC1	86694757	AHEPIBKSZWLFRG-UHFFFAOYSA-N	286.144	2.753	0	50	CFAA	
COc1c(C)cc(NC(=O)NC2(CO)CCCC2)cc1C	96165404	FXEPTUSWFBYANU-UHFFFAOYSA-N	292.379	2.739	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(OCCn2ccnc2)cc1	96148546	SYXJRQFYNLHNTG-UHFFFAOYSA-N	282.347	2.969	0	50	CFAA	
Cc1cccnc1C(=O)N[C@@H](c1ncccc1C)C1CC1	534632348	FHPCKPNPDUBHBN-MRXNPFEDSA-N	281.359	2.975	0	50	CFAA	
Cc1ccc(CN2CCN(Cc3ccco3)CCC2=O)cc1	299757910	IICFDDFGDTXJNR-UHFFFAOYSA-N	298.386	2.823	0	50	CFAA	
CC1(NC(=O)c2ccc(OCCCN)c(Cl)c2)CCC1	299781373	LGOMQZJSIXPOKO-UHFFFAOYSA-N	296.798	2.740	0	50	CFAA	
CCCCNC(=O)NC[C@]1(N)C[C@H](C)CC(C)(C)C1	725255228	WVVHYQDVTBQJFE-DOMZBBRYSA-N	269.433	2.629	0	50	CFAA	
CCCc1cc(CNC(=O)c2cccn2C2CC2)on1	670472972	MDNIOXYMYNTXDF-UHFFFAOYSA-N	273.336	2.694	0	50	CFAA	
CCCc1cnc(C)nc1N1CC[C@H](O)CC(C)(C)C1	670472042	IUMKINHNNXCOKM-AWEZNQCLSA-N	277.412	2.725	0	50	CFAA	
CCn1cnnc1SCSC[Si](C)(C)C	1875273967	QAPBNQCKEWTWMP-UHFFFAOYSA-N	261.492	2.958	0	50	CFAA	
C[C@H]1C[C@@H](Nc2ncnc(-c3ccccc3)n2)CN1C1CC1	1875270172	GYMGHJLXGHVYER-GXTWGEPZSA-N	295.390	2.576	0	50	CFAA	
Cc1nc2c(OC[C@@H]3C[N@]3C3CCC3)cccc2o1	1875379630	SEFQEWDHKIZEBA-YVEFUNNKSA-N	258.321	2.752	0	50	CFAA	
CC1(C)CN(c2cnc(F)cn2)[C@@H]1c1nccn1C1CC1	952893253	IKPCAGMKFXYYQK-CYBMUJFWSA-N	287.342	2.735	0	50	CFAA	
Cc1nc(CNc2n[nH]c(C)c2Br)cs1	888094717	AWMRIVZRMLEUBB-UHFFFAOYSA-N	287.186	2.858	0	50	CFAA	
CC(C)Cc1ccc(NC(=O)N2CC[C@H](N)[C@@H]2C)cc1	888102620	UBWSLPPRXKQZPN-WFASDCNBSA-N	275.396	2.839	0	50	CFAA	
CC(=O)c1ccc(OCc2ccccc2)c2c1OCC(=O)N2	91302240	DKSBVRUAVDKXSO-UHFFFAOYSA-N	297.310	2.799	0	50	CFAA	in-vitro
CC[C@@H]1OCCC[C@H]1C(=O)NCc1ccc(C)c(OC)c1	277166950	FINRXPSLCMXXEZ-CABCVRRESA-N	291.391	2.825	0	50	CFAA	
C[C@H](O)C1CCN(C[C@@H]2CCC3(CCCCC3)O2)CC1	170088002	SACXFDXVDRUABA-HOCLYGCPSA-N	281.440	2.961	0	50	CFAA	
O=c1c2cncnc2ccn1CC1CCCCCC1	170615773	XSNOBEBWVSCMPJ-UHFFFAOYSA-N	257.337	2.762	0	50	CFAA	
C=CC(=O)N1CCn2c(cc3cc(Cl)ccc32)C1	408525918	OVIMIEGKPRXKCU-UHFFFAOYSA-N	260.724	2.823	0	50	CFAA	
Brc1ccc(CN[C@@H]2CCSC2)o1	188738268	JFXPOBWIUDWSPT-SSDOTTSWSA-N	262.172	2.637	0	50	CFAA	
COc1ccc(Cl)c(CN2CCCC[C@]2(C)C(N)=O)c1	192186373	OWJTWXREHWIELS-OAHLLOKOSA-N	296.798	2.579	0	50	CFAA	
CN(C)c1nccnc1-c1cc(Cl)c(O)cc1F	1245666936	BCBXMSNNZJVYSH-UHFFFAOYSA-N	267.691	2.708	0	50	CFAA	
CC(C)OC[C@@H](O)COc1cc(F)ccc1Cl	193254338	VOUUOQHUAHANAB-SNVBAGLBSA-N	262.708	2.644	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CCCC[C@@H]3C(=O)O)[nH]c2c1	195529738	PXPMQAQRDVYKPY-CQSZACIVSA-N	286.331	2.556	0	50	CFAA	
O=C(/C=C/C=C(Cl)Cl)N1CCCSCC1	585122378	YXWXELOGNTWURK-DAFODLJHSA-N	266.193	2.827	0	50	CFAA	
CCC(=O)[C@H]1CCCN(c2ccc(C(C)C)nn2)C1	1506428417	PTXACUYXIANJMF-LBPRGKRZSA-N	261.369	2.796	0	50	CFAA	
CC[C@H]1CCCN(c2cccc(C(=O)N(C)C)n2)CC1	1529146511	ZXXLEENTUSZITQ-ZDUSSCGKSA-N	275.396	2.800	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cc(-c2cccn2C)[nH]n1	1529158355	AOBLSYGCEBVTPX-UHFFFAOYSA-N	299.334	2.526	0	50	CFAA	
CC(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	212513831	ACMLSOUGEKFBGX-SJORKVTESA-N	269.344	2.537	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(Cc1cccnc1)C2	1704297624	DAQZVVRUQPFQIO-HZPDHXFCSA-N	260.381	2.863	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1ccccc1Br	5120553	AMQGWGSNHQLIJT-UHFFFAOYSA-N	292.198	2.526	0	50	CFAA	in-vitro
Cc1nnc2n1CCC[C@H]2NC(=O)c1ccsc1Cl	1615557317	XVIQRCSOKLCTKC-SECBINFHSA-N	296.783	2.566	0	50	CFAA	
CC[C@@H](C)[C@@H](NC(=O)/C=C/c1cocn1)C(F)(F)F	1615585272	AGQKUXJZZSGZLY-PFMFZMMSSA-N	276.258	2.781	0	50	CFAA	
COc1nc(NCCSc2ccccc2)ncc1F	1772705097	KHDSABHAEAJQJP-UHFFFAOYSA-N	279.340	2.829	0	50	CFAA	
C[C@@H]1Cc2cc(-n3ccnc3-c3cnc[nH]3)ccc2O1	1772808980	HVXJKKSAVOQLQI-SNVBAGLBSA-N	266.304	2.586	0	50	CFAA	
C[C@@H](NC[C@@H](O)COc1ccccc1)c1ccccc1	5171588	RXEDPFOIQRFAIZ-GDBMZVCRSA-N	271.360	2.777	0	50	CFAA	
CCOc1ccc(-c2[nH]ncc2C(=O)O)cc1Cl	5817669	GTARPROONRROPB-UHFFFAOYSA-N	266.684	2.827	0	50	CFAA	
COC[C@@H](C)N[C@@H](C)CCc1ccc(OC)cc1	12383424	LPVYQFOPBZVATJ-QWHCGFSZSA-N	251.370	2.641	0	50	CFAA	
CCNCC[C@H]1CCC(=O)N1C[C@@H](C)c1ccccc1	14967649	WMGSOPJTXJGKJJ-GDBMZVCRSA-N	274.408	2.781	0	50	CFAA	
COC(=O)CC1CCN(Cc2ccc(F)cc2)CC1	15423826	MCYMLVGEGRTIIW-UHFFFAOYSA-N	265.328	2.601	0	50	CFAA	
O=C(c1cccc(F)c1)[C@H]1CCCC[C@H]1C(=O)O	15441477	YJIFMHRCDUOGST-NWDGAFQWSA-N	250.269	2.899	0	50	CFAA	
Cc1ccc(CN2CCN(C(=O)c3ccc(C)o3)CC2)cc1	16603122	XXKDQHZBFVXIBX-UHFFFAOYSA-N	298.386	2.854	0	50	CFAA	
COc1cccc([C@@H]2CCN2C(=O)c2cnsc2)c1	1857703603	OOSFKYROZRUKLI-ZDUSSCGKSA-N	274.345	2.739	0	50	CFAA	
O=C(c1ccoc1C1CC1)N1CCCC[C@@H]1c1nc[nH]n1	334238227	MKARTUOAMAXFBO-GFCCVEGCSA-N	286.335	2.643	0	50	CFAA	
NCc1ccc(-c2cnc3cc(F)ccc3c2)nc1	1875244555	UQEGGZURZYAKQC-UHFFFAOYSA-N	253.280	2.895	0	50	CFAA	
CC[C@@H](C)n1nc(C(=O)NC(C)(C)CC(=N)O)cc1C	330863487	QTBHPNKOKNBKHX-SECBINFHSA-N	280.372	2.596	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N2CC[C@@H](c3nc[nH]n3)C2)CC(C)(C)C1	333465267	MNXIFDTZBSLQTH-JHJVBQTASA-N	290.411	2.583	0	50	CFAA	
CC(C)C[C@H](NC[C@@H]1CCC[C@H]1O)c1ccccn1	245338751	OIAKCPUYYUPIAR-CWRNSKLLSA-N	262.397	2.919	0	50	CFAA	
C[C@H]1CC(c2nc([C@@H]3CCS(=O)(=O)C3)no2)C[C@H](C)C1	390833894	OOVVZGLRFSXHCO-GMTAPVOTSA-N	298.408	2.511	0	50	CFAA	
Cc1cnc2c(OC[C@@H]3CCNC(=O)CC3)cccc2c1	902905018	MZYFVQRSEBLKBR-ZDUSSCGKSA-N	284.359	2.838	0	50	CFAA	
Cc1ncc2c(n1)[C@]1(CCCN(Cc3ccncc3)C1)CC2	1704329874	DAGDJHLVCIJVQW-GOSISDBHSA-N	294.402	2.660	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)NC2CCCC2)c1	7375634	MNNAPZKTJXYBGP-UHFFFAOYSA-N	253.367	2.524	0	50	CFAA	
CCc1nc(O)c(C(=O)N2CC=CC23CCCC3)cc1C	827582448	LKGXEXQAXKGCON-UHFFFAOYSA-N	286.375	2.983	0	50	CFAA	
CC(C)OC1CN(C(=O)Nc2cnn(C3CCCC3)c2)C1	932882527	BJSMNMQIXRTCTK-UHFFFAOYSA-N	292.383	2.639	0	50	CFAA	
COC(=O)CCCCN(C)[C@@H]1CCc2ccccc21	225519480	HOSZLPBVIHSVMG-OAHLLOKOSA-N	261.365	2.949	0	50	CFAA	
CN(C[C@@H]1CC=CCC1)C(=O)c1ccc(C(=O)O)cc1	402567707	YRDMRFKAWYOQDY-GFCCVEGCSA-N	273.332	2.813	0	50	CFAA	
N[C@@H]1CCCCN(Cc2ccc(Cl)c(F)c2)C1	82106880	RAVIDAYMPBUBOB-LLVKDONJSA-N	256.752	2.792	0	50	CFAA	
CC(C)c1nnc(CNCc2noc3c2CCCC3)s1	864088196	XSXVMAYORBQRPJ-UHFFFAOYSA-N	292.408	2.818	0	50	CFAA	
COc1ccc(-c2cncc(N)n2)c(-n2nc(C)cc2C)c1	2100540363	IUBRRHSREWHBNG-UHFFFAOYSA-N	295.346	2.537	0	50	CFAA	
CN(C(=O)O[C@H]1CCOC1)c1ccc2ccccc2n1	914132662	UJEHAKKNHRSIAP-LBPRGKRZSA-N	272.304	2.597	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)c1ccccc1	37526	VEDFQDDNPDHDKB-UHFFFAOYSA-N	254.289	2.897	0	50	CFAA	
COc1ccc(C2=N[C@H](C=C(Cl)Cl)C(=O)O2)cc1	1857800374	SJENEHDAEMWZJH-SECBINFHSA-N	286.114	2.686	0	50	CFAA	
COc1ccc(Nc2cc(-n3cccn3)nc(C)n2)cc1	299995	BYDYDCMAJOPBOO-UHFFFAOYSA-N	281.319	2.723	0	50	CFAA	
COc1nc2c(C)cccc2cc1-c1noc(C)n1	529100	LUSWGODHNRALRG-UHFFFAOYSA-N	255.277	2.910	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)CSc1nncn1C	535781	CRXDVWLRRJVTRL-UHFFFAOYSA-N	286.360	2.580	0	50	CFAA	aggregator
CCCOc1ccccc1NC(=O)CN1CCCCC1	2168163	VMGNBBUDQYUXBU-UHFFFAOYSA-N	276.380	2.900	0	50	CFAA	
C[C@H](CCc1ccccc1)NC(=O)c1ccncc1	2774194	CBPRKBMQWQZDBB-CYBMUJFWSA-N	254.333	2.833	0	50	CFAA	
CC(C)C(=O)Nc1nnc(CC2CCCC2)s1	1002850	HULGWDWDPUBCFE-UHFFFAOYSA-N	253.371	2.865	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1F	100798577	YNTQHSWEUHEYAS-ZNIXKSQXSA-N	291.322	2.820	0	50	CFAA	
Cc1cc(NCc2c(C)noc2C)nc(C2CC2)n1	116260306	OEQPMLXWNDDMQX-UHFFFAOYSA-N	258.325	2.879	0	50	CFAA	
CCn1cnc(NC(=O)N2[C@H]3CCCC[C@H]2CCC3)n1	102276248	ISAKSAUUPQRXKK-RYUDHWBXSA-N	277.372	2.627	0	50	CFAA	
COc1ccc([C@H](O)c2ccc(F)cc2)cc1OC	4255904	YVYXGDYISKEXOY-OAHLLOKOSA-N	262.280	2.925	0	50	CFAA	
C[C@@H](Oc1ccccc1-n1cccc1)c1ccnc(N)n1	1400965	WSIITRAIBNSKCD-GFCCVEGCSA-N	280.331	2.990	0	50	CFAA	
CC(C)C[C@@H](NC1=NC(C)(C)Cc2ccccc21)C(=O)O	4008767	CFSVWPQERLQYDF-CQSZACIVSA-N	288.391	2.857	0	50	CFAA	biogenic
COc1cc(C(=O)N2CCC[C@@H]2c2cccs2)on1	154572629	TWGUKBCMLFQLDA-SECBINFHSA-N	278.333	2.722	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)Cc1cnn(C)c1C	215730534	IPYJICMZFQXSMM-HNNXBMFYSA-N	258.369	2.707	0	50	CFAA	
CSc1nccc(-c2coc3ccccc3c2=O)n1	32580989	IYNLVJAMAFOYRO-UHFFFAOYSA-N	270.313	2.972	0	50	CFAA	
C[C@]12CN(c3ncnc4[nH]ccc34)C[C@H]1[C@@H]1CC[C@H]2C1	450938556	ZFUGUKYAFAZCNV-KTSGXFQWSA-N	268.364	2.830	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](CC(F)(F)F)C2)n[nH]1	335486635	IMSRFGXYQHWFTJ-SECBINFHSA-N	275.274	2.523	0	50	CFAA	
CC(C)C[C@@H]1CCN(C(=O)c2ccc3c(c2)OCCO3)C1	174585925	DHHOZCKKEZHWGZ-ZDUSSCGKSA-N	289.375	2.966	0	50	CFAA	
CC[C@@](C)(NC(=O)C(F)(F)C(F)F)c1nccs1	176832301	QOMVXWQLUUUVOG-SECBINFHSA-N	284.278	2.785	0	50	CFAA	
Cc1noc([C@@H](NC(=O)OC(C)(C)C)c2ccccc2)n1	221635198	PDMKKFBPMXTXIA-LBPRGKRZSA-N	289.335	2.992	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	225277745	KWJJDMUUDCCYMA-UKTARXLSSA-N	259.349	2.759	0	50	CFAA	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H]2CCCC[C@H]2C1	178314379	SKLBMKJHGZWKTP-KBPBESRZSA-N	275.396	2.608	0	50	CFAA	
CCN(Cc1c(OC)ccc(F)c1F)C1CCOCC1	97307821	HLHXXOJOCSGRAT-UHFFFAOYSA-N	285.334	2.974	0	50	CFAA	
CCn1nc(C)c(NC(=O)N(C)Cc2cscn2)c1C	179536358	HNPPANMTLVLOAQ-UHFFFAOYSA-N	293.396	2.640	0	50	CFAA	
Cc1cccc(N2CCC(N3C[C@@H]4CC[C@H](C3)[C@H]4N)CC2)c1	426545081	NQZJKSZPVFFRNZ-HGKCTWBKSA-N	299.462	2.633	0	50	CFAA	
CC1(C)CN(C(=O)c2ccc(Cl)cc2F)C[C@]1(C)O	92028760	BVUIMLOBMXPAOA-AWEZNQCLSA-N	285.746	2.712	0	50	CFAA	
CCCNC(=O)Cc1ccc(Br)cc1	2065097	BBRANRFCRMUHTD-UHFFFAOYSA-N	256.143	2.518	0	50	CFAA	
C[C@@H]1Oc2ccccc2[C@@H](NCc2ccccc2)[C@H]1O	96027887	BXDXXMHVUIZCKR-VUCTXSBTSA-N	269.344	2.659	0	50	CFAA	
CC(C)c1nc(CCn2cc([C@@H]3CCOC3)nn2)cs1	91644221	OIAREHAFUBPEOW-LLVKDONJSA-N	292.408	2.605	0	50	CFAA	
O=C(O)[C@@H]1CCN1Cc1ccc(OC2CCCC2)cc1	244898814	ZCARHGMLYWJOGK-HNNXBMFYSA-N	275.348	2.667	0	50	CFAA	
COCCC(=O)N1CC[C@@H](c2ccccc2Cl)C1	244872752	WDTRAIYFUZZNKC-LLVKDONJSA-N	267.756	2.692	0	50	CFAA	
COC[C@H]1CCN1C(=O)C1(c2cccc(F)c2)CCCC1	297620200	ACFIKKACCSKYLH-OAHLLOKOSA-N	291.366	2.885	0	50	CFAA	
Cc1nc(CN2CC(N3CCCC[C@@H]3C)C2)cs1	252489618	JUVPONZZZFLMCX-NSHDSACASA-N	265.426	2.510	0	50	CFAA	
Cc1ccc2c(c1)c(CNC(=O)[C@@H]1CC=CCC1)nn2C	534641434	PIWIIDRHDFYVNN-CYBMUJFWSA-N	283.375	2.854	0	50	CFAA	
CC(C)(C)c1ncc(CN2CC[C@@H]2C(F)F)cn1	585136139	SKUYZXOKGWVOKH-SNVBAGLBSA-N	255.312	2.614	0	50	CFAA	
O=C(c1ccco1)N1CCC(N[C@@H]2C[C@H]3CC[C@H]2C3)CC1	685939787	ZLAUPPMUFQWWPF-KCQAQPDRSA-N	288.391	2.662	0	50	CFAA	
Cc1c(C(=O)NCC2CC2)[nH]c2cc(F)cc(F)c12	1875289750	MCNZZKNAYGWYMM-UHFFFAOYSA-N	264.275	2.894	0	50	CFAA	
C[C@H]1[C@H](C)CN1C(=O)c1ncoc1-c1ccccc1F	1875272170	QDBNDQDWLILSKD-ZJUUUORDSA-N	274.295	2.961	0	50	CFAA	
c1cc2c(cc1-c1nnc([C@@H]3C[C@H]4CC[C@@H]3O4)o1)OCO2	1875267009	UPOHAKNDOIADHI-MXWKQRLJSA-N	286.287	2.500	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C2(c3cc[nH]n3)CCOCC2)c1	1875320016	CPYVJYWWLZRNHC-UHFFFAOYSA-N	299.374	2.713	0	50	CFAA	
Cc1ccc2cc(-c3cc([C@H](C)O)n(C)n3)ccc2n1	1875306428	FRRXYENZMUFYMY-NSHDSACASA-N	267.332	2.997	0	50	CFAA	
C[C@H]1CC[C@H](NC(=O)/C=C/CN(C)C)Cc2ccccc21	1875376704	GCGRIALKNUOHHS-IVRLUWICSA-N	286.419	2.729	0	50	CFAA	
Cn1cc(Nc2cc(CC3CC3)ncn2)c(OC2CCC2)n1	1875404257	BPONVJBRFQYVLL-UHFFFAOYSA-N	299.378	2.838	0	50	CFAA	
CCCc1cc(CN[C@H](C)Cn2ccnc2CC)on1	952873096	GFDSDNIFPRRURZ-GFCCVEGCSA-N	276.384	2.564	0	50	CFAA	
CN(Cc1ccc[nH]1)C(=O)[C@H](O)C1CCCCCCC1	1775987935	MWTXRSDZGHJRLB-OAHLLOKOSA-N	278.396	2.695	0	50	CFAA	
C=CS(=O)(=O)CCN1CC[C@H](C)C[C@@H]1c1ccco1	1775994819	HMYHWRMPKWBAQF-QWHCGFSZSA-N	283.393	2.611	0	50	CFAA	
Cc1cnccc1[C@H](C)NCCc1c(C)noc1C	1776005484	JSKMERZZKRFCMF-NSHDSACASA-N	259.353	2.888	0	50	CFAA	
CCC[C@@H](CC(=O)O)NC(=O)CSc1ccccc1C	135735245	RIKHRSBSOWHKGT-LBPRGKRZSA-N	295.404	2.847	0	50	CFAA	
Cc1c(CN2CC[C@@H]3CNC[C@@H]32)oc2ccccc12	1565511935	BMSQRGNMOGWRBO-OCCSQVGLSA-N	256.349	2.535	0	50	CFAA	
C[C@@]12CC3CC(C(=O)N4CC[C@H](O)C4)(C1)C[C@](C)(C3)C2	55271879	HIYUWYMBXXQDDM-YSXDYPPWSA-N	277.408	2.576	0	50	CFAA	
CNC(=O)CC1CCN(C[C@@H]2C(C)=CCC[C@@H]2C)CC1	170604352	XFFCTUFNVLGGLL-GOEBONIOSA-N	278.440	2.827	0	50	CFAA	
C[C@H](CCc1ccccc1F)C(=O)N1CC[C@@H](N)C[C@H]1C	408519199	QNMUBXFCLRYKOX-UMVBOHGHSA-N	292.398	2.733	0	50	CFAA	
CC(=O)c1cc(Cl)c(Cl)cc1OCCCO	193100804	QYYBINCIIDZOBE-UHFFFAOYSA-N	263.120	2.957	0	50	CFAA	
CCn1cc(OCC(=O)Nc2cc(Cl)ccc2C)cn1	193558640	UCPUCPDFNCGCIW-UHFFFAOYSA-N	293.754	2.882	0	50	CFAA	
CCCOc1cccc2c(NCc3ncn(C)n3)ccnc12	194735615	XBJNZZBKLIKMQE-UHFFFAOYSA-N	297.362	2.764	0	50	CFAA	
Cc1noc([C@@H](C)OC(=O)c2ccc(C3CC3)nc2C)n1	585086579	TXRJSIXVHKNUAO-SECBINFHSA-N	287.319	2.877	0	50	CFAA	
O=C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C2(CCC2)C1	585127290	WKKSPEFMMHALRC-MELADBBJSA-N	275.392	2.927	0	50	CFAA	
Cc1nc(N)nc(N[C@@H](C)c2nc(C(C)C)no2)c1Cl	1529167670	PNLGTPXEJPYQAP-ZETCQYMHSA-N	296.762	2.700	0	50	CFAA	
Cc1cc(N2CC[C@@H](OC(F)F)C2)c2c(C)noc2n1	1875287141	WFYZAJOSBRJKNJ-SECBINFHSA-N	283.278	2.658	0	50	CFAA	
COC(=O)c1sc(NCc2ccsc2)nc1C	156069562	FNVZSUCGORTTRN-UHFFFAOYSA-N	268.363	2.912	0	50	CFAA	
Clc1cccc2c1CCN(CC[C@H]1COCCO1)C2	1857691289	DDMJVQZZWQUEJI-ZDUSSCGKSA-N	281.783	2.504	0	50	CFAA	
CC(C)O[C@H](C)c1nnc2n1-c1ccccc1OC2	1772819423	UFTOASOPDAMOPB-SNVBAGLBSA-N	259.309	2.646	0	50	CFAA	
CCc1nc(C)cc(N2CCC(c3ccnc(O)c3)CC2)n1	1772808794	BLTOCGUFJOPQIL-UHFFFAOYSA-N	298.390	2.832	0	50	CFAA	
CC(C)c1ccccc1OCCN1C[C@H]2C[C@@H](O)C[C@H]2C1	1775980859	DJCWEZJPVDGXAP-MUJYYYPQSA-N	289.419	2.892	0	50	CFAA	
CCOc1ccccc1NC(=O)CSc1nccn1C	12563315	GLSXQQFUWBQLNW-UHFFFAOYSA-N	291.376	2.550	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N(C)Cc2ccccc2)c1	16579194	XXBOZNNQYSWYCD-UHFFFAOYSA-N	289.400	2.957	0	50	CFAA	
CCN(C(C)=O)c1ccc(Br)cc1C(=O)O	16621975	MCCQNBQPZZUVAP-UHFFFAOYSA-N	286.125	2.520	0	50	CFAA	
O=C(NCCC1=CCCCC1)c1nc2ccccc2c(=O)[nH]1	16661356	FDSWSBRNBJQDPT-UHFFFAOYSA-N	297.358	2.543	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@@H](N3CCCC[C@@H]3C)C2=O)cc1	19210592	BJXUGKXVPDLLME-DZGCQCFKSA-N	286.375	2.501	0	50	CFAA	
C[C@@H]1C(=O)N2CCC[C@H]2CN1C/C=C/c1ccc(F)cc1	1857686083	HAVSMDGTXYRVNY-LKHQOTOKSA-N	288.366	2.534	0	50	CFAA	
c1coc(-c2nccn2[C@H]2CCc3n[nH]cc3C2)c1	1875245664	KONATNWDICCDNM-NSHDSACASA-N	254.293	2.596	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)N(c2ccccc2)C1=O	537087	OFVBTYFBRFXURE-AWEZNQCLSA-N	251.285	2.734	0	50	CFAA	
C[C@@H](C(=O)O)N(C)CCCc1cc(-c2ccccc2)no1	225449506	DUKRHVYWKTYWMH-LBPRGKRZSA-N	288.347	2.679	0	50	CFAA	
Cc1cc2cc(C(=O)N3CC[C@H](C(=O)O)C3)oc2cc1C	237905324	YIYUVQXSUGQWIK-NSHDSACASA-N	287.315	2.596	0	50	CFAA	
CN(C)CCc1ccc(NC(=O)c2ccc(CO)cc2)cc1	585102487	GYDQTGQYJLHKNA-UHFFFAOYSA-N	298.386	2.535	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)O)ccn1	385916009	IRUAEHSOOOLZOM-AWEZNQCLSA-N	290.363	2.543	0	50	CFAA	
CCCOCC(=O)Nc1cccc2c(C)nccc12	904217431	FWQWNNLKAFBKAA-UHFFFAOYSA-N	258.321	2.908	0	50	CFAA	
O[C@]1(c2ccc(-c3cccc4c3OCC4)cc2)CCCNC1	904791290	GUWYTTIDDBLUSC-LJQANCHMSA-N	295.382	2.860	0	50	CFAA	
CO[C@](C)(c1noc(-c2ccc3nccn3c2)n1)C1CC1	810335342	QHKFWAVYYUTHRV-HNNXBMFYSA-N	284.319	2.656	0	50	CFAA	
C[C@@H](C(=O)NC(C)(C)C)N1CCC[C@@H](C(F)(F)F)C1	229226135	ICTIAHMQDNNUBO-VHSXEESVSA-N	280.334	2.564	0	50	CFAA	
Cc1ccc(C(=O)N(C[C@@H](C)C(=O)O)C2CC2)cc1Cl	237373131	WHLPAPVHCBKTAH-SNVBAGLBSA-N	295.766	2.974	0	50	CFAA	
CC(C)Oc1ccccc1CN1C[C@@H](C)[C@H](C(=O)O)C1	263355658	QTFPWJJGRRVWCN-TZMCWYRMSA-N	277.364	2.626	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cc3ccccc3s2)C[C@@H]1CN	163658550	FVKGZTXSRAZAHR-YPMHNXCESA-N	288.416	2.958	0	50	CFAA	
C[C@H]1CCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1	902844883	MWVNIAYYPKBBHD-VIFPVBQESA-N	293.310	2.629	0	50	CFAA	
O=C(N1CCCCC1)C1(c2ccccc2)CCOCC1	141734	WTCNBGCVKSTZBA-UHFFFAOYSA-N	273.376	2.747	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@@H]12)NC[C@H]1CC2CC1C2	2325842547	AJONVXMYMCRLNO-VTCIHNQRSA-N	262.397	2.768	0	50	CFAA	
CSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2	193025	BJNSUBMCWGKDEC-UHFFFAOYSA-N	274.349	2.801	0	50	CFAA	
Cc1cc(C)nc(SC[C@H](O)COc2ccccc2)n1	272329	NFITZTSJWXOTFQ-CYBMUJFWSA-N	290.388	2.625	0	50	CFAA	
c1ccc(CCN2CCC(N3CCSCC3)CC2)cc1	757833	UGCGXWXLYSLRED-UHFFFAOYSA-N	290.476	2.742	0	50	CFAA	
COC[C@H](C)NC(=O)c1cc(-c2ccccc2Cl)on1	815176	XMZAWEBLJZEVTJ-VIFPVBQESA-N	294.738	2.760	0	50	CFAA	
Cc1cc(Cl)ccc1OCCCCN(C)CCO	2932091	MMXNPTVSHIGLEJ-UHFFFAOYSA-N	271.788	2.732	0	50	CFAA	
CC(C)CC(=O)N1CCN(c2ccc(N)cc2Cl)CC1	4741881	XFQSSIDQJNTSBH-UHFFFAOYSA-N	295.814	2.617	0	50	CFAA	
CCc1nn(C)cc1CN1C[C@H](C)C[C@H]1c1cccnc1	248887820	AJJXNVUAHFGBSY-DYVFJYSZSA-N	284.407	2.961	0	50	CFAA	
O=C(CCN1CC[C@@](O)(c2ccccc2)C1)c1ccccc1	109543923	VQVCZLZHAITTDM-IBGZPJMESA-N	295.382	2.853	0	50	CFAA	
Cc1nn(C)cc1-c1csc(Nc2ccccn2)n1	348468623	OIOOEQMEUQSALF-UHFFFAOYSA-N	271.349	2.991	0	50	CFAA	
Clc1cnccc1N[C@@H]1CCN2CCC[C@H]2C1	250186249	STLKZQAMSGBZTP-MNOVXSKESA-N	251.761	2.774	0	50	CFAA	
C[C@H](NC(=O)N(C)Cc1cc[nH]n1)c1ccc(Cl)cc1	351455135	CGVPGSOLGQAGJA-JTQLQIEISA-N	292.770	2.966	0	50	CFAA	
NC(=O)c1cc2c(cc1-c1cc3ccccc3o1)OCO2	67770325	NGULEQPRDIVUKC-UHFFFAOYSA-N	281.267	2.927	0	50	CFAA	
Cc1cccc(CNC(=O)Cc2ccc(F)cc2)c1	26884984	YHFCGZWUZBGUQH-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
NS(=O)(=O)c1ccc(-c2cccc3cccnc23)s1	65426020	DGXXSCJHIZSBRV-UHFFFAOYSA-N	290.369	2.611	0	50	CFAA	
COC(=O)c1cc(C)nc(-c2cnc3ccccc3c2)n1	20994053	ABVHHDASGHHJRB-UHFFFAOYSA-N	279.299	2.787	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2C)CCN(C)[C@@H]1C	33865026	AVJHHMSHPYWQSR-CJNGLKHVSA-N	261.365	2.868	0	50	CFAA	
C[C@@H](C[S@@](=O)Cc1noc(C2CC2)n1)c1ccccc1	359407052	IQAQCSUMFLZXQA-PRWKNARSSA-N	290.388	2.999	0	50	CFAA	
CC(C)c1noc([C@@H](C)N2CCC[C@H]2Cn2cccn2)n1	257365733	JFKPMDLDAFVMAV-OLZOCXBDSA-N	289.383	2.615	0	50	CFAA	
C[C@H](N[C@@H]1CC[C@@H]2CCC[C@H]2C1)c1ccc(O)nn1	329171771	KSNAWBFCMLZDHT-ZDEQEGDKSA-N	261.369	2.802	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)N[C@H](CC1CC1)C(=O)O	261582099	GLLJPDQXSALZPD-GFCCVEGCSA-N	281.739	2.632	0	50	CFAA	
CCCc1cc(C(=O)NC[C@H](C)c2ccccc2)n(C)n1	72173883	PXCFYDYDYOWWDG-ZDUSSCGKSA-N	285.391	2.906	0	50	CFAA	
C[C@H](CNC(=O)C[C@H](C)c1ccccc1F)CC(=O)O	262122258	GQRXSOUTUPHLQX-QWRGUYRKSA-N	281.327	2.546	0	50	CFAA	
CC[C@H]1COCCN1C(=O)N[C@H](C)c1ccc(OC)cc1	77388273	PGLYWCDBIXCOGI-OCCSQVGLSA-N	292.379	2.577	0	50	CFAA	
CN1C[C@]2(CCCN(Cc3ccsc3)CC2)OC1=O	72174139	SUWJWJRKNDSDFD-CQSZACIVSA-N	280.393	2.555	0	50	CFAA	
CC(C)Cc1noc(CN(C)c2ccc3cc[nH]c3n2)n1	72129347	VGYOTUMPJMFQBR-UHFFFAOYSA-N	285.351	2.781	0	50	CFAA	
CN(C(=O)[C@H]1C[C@@]12CCOC2)c1nc2ccccc2s1	336565064	AIXQOPNFYXCUJZ-MEBBXXQBSA-N	288.372	2.686	0	50	CFAA	
CCOc1cc(N2CC(C)(C)[C@H]2c2ccncc2)ncn1	292671166	HXPGMACEKQTKOH-OAHLLOKOSA-N	284.363	2.858	0	50	CFAA	
CN(C)c1ccc(-c2cnn([C@H]3CCCCO3)c2)cn1	426429054	QBNDGLPRKZFIQD-OAHLLOKOSA-N	272.352	2.710	0	50	CFAA	
Cc1cc(C[C@@H](C)NC(=O)c2ccc(C)n2C(F)F)n[nH]1	426526331	YTIJZXJHIIKMEW-MRVPVSSYSA-N	296.321	2.584	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)CC/C=C/c2ccccc2)C1	237950416	JCBNJVBQVSAVKN-ULYATVDSSA-N	287.359	2.803	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CC[C@H](Cc3ccccc3)C2)o1	238001473	MNXBUPWHSLQAPE-CYBMUJFWSA-N	299.326	2.683	0	50	CFAA	
CC[C@@H](Nc1nccc(-c2ccccn2)n1)c1cnn(C)c1	97660607	PQDBQCBMEPXKPY-CYBMUJFWSA-N	294.362	2.835	0	50	CFAA	
CC(=O)c1cc(CN(C)Cc2[nH]nc3c2CCC3)cs1	97574886	ZKOIWRBBNXFFEI-UHFFFAOYSA-N	289.404	2.795	0	50	CFAA	
C[C@H](NC(=O)c1ccc2c(c1)CCC2)c1nc(C2CC2)no1	534632995	OCHLLWYPNYNDDS-JTQLQIEISA-N	297.358	2.927	0	50	CFAA	
Cc1ccc(CC2(NC(=O)[C@@H]3CCCCN3C)CC2)cc1	534585470	KFVGNDLXTPQXAQ-INIZCTEOSA-N	286.419	2.671	0	50	CFAA	
CN1CCN(c2cccc(Nc3cccnc3)c2)C1=O	1173858239	TXVCRLFZWOJCPG-UHFFFAOYSA-N	268.320	2.697	0	50	CFAA	
CCn1c(O)nnc1SCc1ccc2ncccc2c1	546021126	BUHQIORLVKHAOY-UHFFFAOYSA-N	286.360	2.844	0	50	CFAA	
Cc1cccc(C[C@H](C)Nc2nc(C)cnc2C)n1	825230629	MSFQASKTOVXKOW-NSHDSACASA-N	256.353	2.840	0	50	CFAA	
c1cc([C@H]2CCCN(C3CSCCSC3)C2)ncn1	670462960	NUEJMICUHZHJME-LBPRGKRZSA-N	295.477	2.505	0	50	CFAA	
CCOC(=O)/C=C1/CCN(C(=O)OC(C)(C)C)C[C@@H]1C	757190443	KNIOLTNCFSJJDZ-AWPPVZKDSA-N	283.368	2.753	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CC(C3CC3)=NO1)CC2	1875293692	ZQUWSUFRCGYAEF-GOEBONIOSA-N	284.359	2.653	0	50	CFAA	
O=C(N[C@H]1CCc2ccccc21)c1cnc2c(c1)CCOC2	1875300670	NGYMMTTVFVDSCK-INIZCTEOSA-N	294.354	2.572	0	50	CFAA	
C=CC(=O)N(Cc1ccc2c(c1)CCO2)c1cnn(CC)c1	1875376451	XHGWLZVCLNNSQG-UHFFFAOYSA-N	297.358	2.557	0	50	CFAA	
Cc1ccc([C@@H]2C[C@H]2NC(=O)CCCC(=O)O)cc1C	1875365257	UWPRQWVUWCMJMR-UONOGXRCSA-N	275.348	2.530	0	50	CFAA	
c1ccc(C[N@]2C[C@@H]2COc2ccc3ncncc3c2)cc1	1875379675	UCSWCPBOVZHLTB-IIBYNOLFSA-N	291.354	2.893	0	50	CFAA	
c1cncc([C@@H](CNc2cnccn2)N2CCCCC2)c1	1506397351	RZCIVZGIEDBKCZ-OAHLLOKOSA-N	283.379	2.511	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1Cl)N1C[C@@H](O)[C@H](F)C1	952980370	GUQNUGIITRUGAM-PSASIEDQSA-N	293.125	2.540	0	50	CFAA	
Cc1ccc(NCCCNCc2cnc(C(C)C)nc2)nc1	952989099	BYWZAVOJWBMHKM-UHFFFAOYSA-N	299.422	2.895	0	50	CFAA	
COC(=O)c1cc2scc(Br)c2[nH]1	44076501	FZMSYEZKZFUHPQ-UHFFFAOYSA-N	260.112	2.779	0	50	CFAA	in-vitro
O=C(O)C[C@@H](O)CN1CCC[C@H]1c1cccc2ccccc12	1775999430	TUPGQNCMJYSVCP-PBHICJAKSA-N	299.370	2.812	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)cc1	1565525305	ZYOHOWGIBJXUBG-ZFWWWQNUSA-N	273.380	2.553	0	50	CFAA	
Cc1cccc(CN2CC[C@](O)(C3CCC3)[C@@H](C)C2)n1	1565507018	MYEWLLMKEPYSMG-SUMWQHHRSA-N	274.408	2.763	0	50	CFAA	
CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)c1cncc(O)c1	276449228	GNVSAGANDFMDRN-JTQLQIEISA-N	288.269	2.590	0	50	CFAA	
O=C(/C=C/[C@@H]1CCOC1)N[C@H]1CCCOc2ccccc21	408519380	MXSMMNCECBPTKE-RZEIDYGVSA-N	287.359	2.609	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CC[C@@H](c3ccc(F)cc3)C2)cnn1	280689972	WDAQJHVBSOJENF-CJNGLKHVSA-N	299.349	2.990	0	50	CFAA	
CN(C)c1noc(CN2CC[C@]2(C)C2CCCCC2)n1	640217814	ALXGIBZFFFOOFU-OAHLLOKOSA-N	278.400	2.680	0	50	CFAA	
FC(F)COCCN1CCS[C@@H]2CCCC[C@H]21	189533350	DFNTVXLDZGQFEA-GHMZBOCLSA-N	265.369	2.628	0	50	CFAA	
Cc1noc2ncnc(NC[C@@H]3CCOc4ccccc43)c12	192452598	QPTDLYRBQHYCLI-NSHDSACASA-N	296.330	2.904	0	50	CFAA	
CCCn1nccc1/C=C/c1nc(C(=O)O)c(C)s1	663227564	OCBNQYKGGMNQIN-SNAWJCMRSA-N	277.349	2.927	0	50	CFAA	
O=C(N[C@H](c1ccccn1)C(F)(F)F)C1CC=CC1	1857681211	CJVLLSKNXDYXHO-LLVKDONJSA-N	270.254	2.767	0	50	CFAA	
Cc1cc(CNC(=O)c2ccc(C)n2C(F)F)ccn1	1857686399	UTNOWOVUYZYJFE-UHFFFAOYSA-N	279.290	2.825	0	50	CFAA	
Cc1ccc(-c2nccn2[C@H](C)c2cnn(C)c2)cn1	1875242189	MBNUXCBSIAELGV-GFCCVEGCSA-N	267.336	2.596	0	50	CFAA	
C[C@@H](C(=O)NCc1nc2ccccn2c1Cl)C1CC1	1615586503	NYTKKGQXAYTPPQ-SECBINFHSA-N	277.755	2.650	0	50	CFAA	
Cc1ccccc1CCN1CC[C@]2(CCCN(C)C2)C1	1875281648	MYYBCJAYRXSBQS-SFHVURJKSA-N	272.436	2.955	0	50	CFAA	
Cc1cccc(C(=O)N2CCC(C(=O)O)CC2)c1Cl	162695085	UICPUWIZDSPSNO-UHFFFAOYSA-N	281.739	2.585	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(c1nc(-c3ccccc3)no1)C2	1772819696	ZZBGFSDNXOYNHS-DOMZBBRYSA-N	255.321	2.973	0	50	CFAA	
O[C@@H](c1ccccc1)c1nnc2n1-c1ccccc1SC2	1775983194	TTYHXCULWCXKOD-HNNXBMFYSA-N	295.367	2.955	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]1C(=O)O	12954549	BBMCBMREDOQCDU-LLVKDONJSA-N	263.293	2.563	0	50	CFAA	
O[C@@](Cc1ccncc1)(c1ccccc1)c1ccncc1	15782049	WKKZQTNBLFZMMN-SFHVURJKSA-N	276.339	2.955	0	50	CFAA	
O=c1c(Cl)c(Cl)c(O)nn1-c1ccc(Cl)cc1	16513622	HRNPMZKKFCNRJP-UHFFFAOYSA-N	291.521	2.898	0	50	CFAA	
C[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)OCCO2	16602260	OKMMEOYSGYORLI-WCQYABFASA-N	275.348	2.766	0	50	CFAA	
CCN1CCN(C(=O)c2ccc3ccccc3c2)CC1	16604925	LVYCJNKCQWMFKM-UHFFFAOYSA-N	268.360	2.618	0	50	CFAA	
O=C(C1CCC1)N1CCN(C/C=C/c2ccccc2)CC1	16605222	IZABUDZSOIYBJZ-VMPITWQZSA-N	284.403	2.644	0	50	CFAA	
Cc1[nH]c(-c2ccccc2)nc1CN1CCN(C)[C@@H](C)C1	19770967	APIUPJBSGRUJHZ-ZDUSSCGKSA-N	284.407	2.521	0	50	CFAA	
FC1(F)CCN(c2ccnc(Br)c2)C1	169725567	RSIMVUGXMAZAPD-UHFFFAOYSA-N	263.085	2.690	0	50	CFAA	
Cc1ccc(F)c(NC(=O)N[C@@H](C)Cc2cc(C)[nH]n2)c1	158499493	HPDPKFANUMQHJO-JTQLQIEISA-N	290.342	2.918	0	50	CFAA	
CO[C@@H]1CCC[C@H]1NC(=O)C(C)(C)c1ccccc1	253431249	OQHRCRMOFFCISD-ZIAGYGMSSA-N	261.365	2.648	0	50	CFAA	
Cc1c(Cl)cccc1NC(=S)N1CCOCC1	8830280	FCFNSXZRZLBQPX-UHFFFAOYSA-N	270.785	2.677	0	50	CFAA	
CC[C@@H](NCc1ccc(Br)o1)[C@H]1CCOC1	225475385	XFTWNZCWFWZDAM-GXSJLCMTSA-N	288.185	2.947	0	50	CFAA	
CCn1ccnc1CN1CCn2c(Cl)ccc2[C@H]1C	252537537	LNMMECFTBJCKKD-LLVKDONJSA-N	278.787	2.935	0	50	CFAA	
Cc1nc(C)c(CN[C@@H]2CCN(C3CCCCC3)C2)o1	628339061	DIXMXTIYHSVHKT-CQSZACIVSA-N	277.412	2.788	0	50	CFAA	
Cc1nn(C)c(C)c1CN1CCC[C@H]1c1cccnc1	335959314	WGVVQMJBHUMCGV-INIZCTEOSA-N	270.380	2.769	0	50	CFAA	
COc1cc2c(cc1-c1ccc(C(C)=O)cn1)OCO2	2100483651	GOYXWQYBXMHCQL-UHFFFAOYSA-N	271.272	2.689	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1CNC(=O)[C@H]1CC(=O)CC12CCC2	2325824890	UTGSGWOHOJKXLG-ZVJHWVFESA-N	275.392	2.544	0	50	CFAA	
CCOC(=O)c1cccc(NC(=O)COc2ccccc2)c1	137105	RVIMSSGPZQHLMV-UHFFFAOYSA-N	299.326	2.881	0	50	CFAA	
Cc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1	616488	AKTMZDBZUWTLIH-UHFFFAOYSA-N	278.315	2.524	0	50	CFAA	
CNC(=O)c1cc(Br)c(C)c(C)c1C	1170458	PCBMSRWEYJZBBX-UHFFFAOYSA-N	256.143	2.734	0	50	CFAA	
CCc1ccc(NC(=O)C(=O)NCc2ccccc2C)cc1	2812067	AQDKGILNDOYMBC-UHFFFAOYSA-N	296.370	2.812	0	50	CFAA	
CCCCc1nnc2n1[C@H](C)C(=O)N(Cc1ccccc1)C2	2356157741	OWJCEONDMQZIRS-CYBMUJFWSA-N	298.390	2.724	0	50	CFAA	
COCCn1c(S)nnc1-c1ccc(Cl)cc1	3276944	XLYISYPBWKUQEK-UHFFFAOYSA-N	269.757	2.534	0	50	CFAA	
COc1cccc([C@H](C)NC(=O)COc2ccccc2)c1	6699643	QLQSKCZVRXUKSW-ZDUSSCGKSA-N	285.343	2.951	0	50	CFAA	
C[C@@H]1CC(=O)c2cnc(Nc3ccccc3)nc2C1	16996050	JPPUUZHXXFEOQF-JTQLQIEISA-N	253.305	2.985	0	50	CFAA	
NC(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1Cl	22064920	CWMBJHRQFJYBPN-UHFFFAOYSA-N	292.697	2.830	0	50	CFAA	
O=S(=O)(Cc1ccccc1Cl)N[C@@H]1C[C@H]2CC[C@H]1C2	103408472	CVJONLLXBRDGFB-COPLHBTASA-N	299.823	2.948	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1	100744418	OQUGSLDWHAPGGR-YUTCNCBUSA-N	257.333	2.921	0	50	CFAA	
Cc1cn2c(-c3nc(CC(C)C)n[nH]3)csc2n1	65365987	WBQAGENMENRHQK-UHFFFAOYSA-N	261.354	2.688	0	50	CFAA	
CCOC(=O)c1sc(N)nc1-c1ccc(C)cc1	25758491	ULESIIXEDLMBQO-UHFFFAOYSA-N	262.334	2.877	0	50	CFAA	
O=c1[nH]c(=S)[nH]c2scc(-c3ccco3)c12	20371092	JVBZIAIVSIVPSX-UHFFFAOYSA-N	250.304	2.907	0	50	CFAA	
Cc1nn(C)c(C)c1CN(C(=O)C[C@@H]1C=CCC1)C1CC1	67562565	ZMUDROVVUIDQQY-CQSZACIVSA-N	287.407	2.884	0	50	CFAA	
CSc1ccc(CN2CCCC[C@H]2CO)cc1	209969	RZUHXZACPYLNOG-ZDUSSCGKSA-N	251.395	2.755	0	50	CFAA	
Clc1nc2cc(I)ccc2[nH]1	38845602	YWAUZXYXCAWEDF-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	
O=C(C1CCN(C2CC2)CC1)N1CCC[C@H](C2CC2)C1	334984155	LUVXAADEWFYBDS-HNNXBMFYSA-N	276.424	2.509	0	50	CFAA	
COc1cccc2c(N3CC[C@@H](CN(C)C)C3)nccc12	450435921	PRVRCDJPBYALSU-ZDUSSCGKSA-N	285.391	2.631	0	50	CFAA	
O=C([C@@H]1CC12CCCC2)N1CCC(n2ccnc2)CC1	336311125	ZWLPMNFKEGOOBU-AWEZNQCLSA-N	273.380	2.627	0	50	CFAA	
CC(C)(C)c1nnc(NC(=O)NCc2ccncc2)s1	48315056	HHIRVKLGGBGBKN-UHFFFAOYSA-N	291.380	2.552	0	50	CFAA	
CCCCN1CCC[C@@H](Cn2cc(CCC)nn2)C1	48112455	KPJDIXADNBWCHK-CQSZACIVSA-N	264.417	2.743	0	50	CFAA	
Cc1cccc2cc(C(=O)NC[C@H]3CCN(C)C3)sc12	289945444	OUWSEYSZRJERFT-GFCCVEGCSA-N	288.416	2.891	0	50	CFAA	
COC(=O)c1ccnc(Oc2ccc(C(C)=O)cc2)c1	83251935	WBEDAPQUNSJFBO-UHFFFAOYSA-N	271.272	2.863	0	50	CFAA	
CCCCNC(=O)c1cccc(-c2cc(N)ccn2)c1	96137467	LTIKWLNGZAFMHB-UHFFFAOYSA-N	269.348	2.861	0	50	CFAA	
CC[C@H](O)Cn1ncnc1CCCc1ccc(Cl)cc1	91493111	DRMBJJIKZLAMEC-AWEZNQCLSA-N	293.798	2.878	0	50	CFAA	
Cc1ccccc1Cn1c[n+](Cc2ccccc2)cn1	252507704	WSERYMMAKSWZBA-UHFFFAOYSA-N	264.352	2.576	0	50	CFAA	
Cc1ccc(NC(=O)NCC2(O)CCCCCC2)nc1	184289499	UPSUHRXQMBVUEF-UHFFFAOYSA-N	277.368	2.597	0	50	CFAA	
CC(C)C[C@@H]1COCCN1C(=O)CO[C@@H]1CCCC[C@H]1C	252516836	XDUABCLQSOHCSV-BZUAXINKSA-N	297.439	2.855	0	50	CFAA	
Cc1c(NC(=O)CCCOCc2ccccc2)cnn1C	362654032	DIHBZPTVOPUZDT-UHFFFAOYSA-N	287.363	2.664	0	50	CFAA	
COc1cccc(C[C@@H]2CC(=O)N(c3ccccc3)C2)n1	299798434	SAVXPRPDNOMVME-CYBMUJFWSA-N	282.343	2.686	0	50	CFAA	
CCC(=O)N[C@@H](C)c1ncnn1Cc1ccccc1Cl	822533095	AOEASEJOTSBTKF-JTQLQIEISA-N	292.770	2.567	0	50	CFAA	
CC[C@H](NC1CSCCSC1)c1ccncc1	584895084	MEBJWYYYWXJZML-ZDUSSCGKSA-N	268.451	2.971	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)NCc1n[nH]c2c1CCCCC2	584899378	NEXBUJVDHCCEBQ-GFCCVEGCSA-N	273.380	2.651	0	50	CFAA	
c1cc2c(cc1-c1cnn(C[C@@H]3CCOC3)c1)CCCO2	629732168	MALLFIWWPGJMMV-ZDUSSCGKSA-N	284.359	2.912	0	50	CFAA	
CC[C@@H](C)[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C	686785237	BKKULSTWNATGQI-RNCFNFMXSA-N	259.346	2.791	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CC[C@@]3(CO)CCC[C@@H]23)c1	899444583	OQUZCKHGKDSFCA-NVXWUHKLSA-N	273.376	2.681	0	50	CFAA	
Cn1ncc2c(Nc3ccc4[nH]ccc4c3)ncnc21	172058633	IWEMPEQVSKAWKR-UHFFFAOYSA-N	264.292	2.588	0	50	CFAA	
COc1ccccc1C1(NC(=O)CCc2ccncc2)CC1	585089780	BTVCUPOHQUTHFB-UHFFFAOYSA-N	296.370	2.828	0	50	CFAA	
Cc1csc2c(N3C[C@H]4CCCN4C[C@@H]3C)ncnc12	192594716	QQCPETAXBOJKML-NWDGAFQWSA-N	288.420	2.673	0	50	CFAA	
CCCn1cc(-c2cn(Cc3ccc(C)o3)nn2)cn1	656448764	YRHBWSBKUAYHDW-UHFFFAOYSA-N	271.324	2.501	0	50	CFAA	
CCc1noc(NC(=O)c2ccc3nc[nH]c3c2)c1C	1529187326	RVDAIOWIMRYFHK-UHFFFAOYSA-N	270.292	2.674	0	50	CFAA	
Cc1ncc(Cl)c(N[C@@H](CO)c2ccccc2)n1	1704312136	LDGBRFSIDJGTJF-LBPRGKRZSA-N	263.728	2.584	0	50	CFAA	
FC(F)(F)c1ccc(I)nc1	14400923	WSEVWIIOEQZEOU-UHFFFAOYSA-N	272.995	2.705	0	50	CFAA	in-vitro
CCc1noc(C)c1NC(=O)N(C)Cc1nccs1	155754218	XGNWPTCRZQJFBU-UHFFFAOYSA-N	280.353	2.666	0	50	CFAA	
Cc1nc(-c2cc(F)ccc2C)n([C@H]2CCOC2)n1	1772808737	ABXFPHOXJFQLTL-LBPRGKRZSA-N	261.300	2.662	0	50	CFAA	
Cc1cccc(-c2nccn2-c2cccc3c2nnn3C)n1	1772810920	PRTLSULLGHCRES-UHFFFAOYSA-N	290.330	2.524	0	50	CFAA	
CCOc1ccccc1C(=O)NC1CCN(C(C)C)CC1	16604350	ZJGBUGOTJHZXPO-UHFFFAOYSA-N	290.407	2.688	0	50	CFAA	
Cn1cnc2cc(C(=O)N3CCCCCCC3)ccc21	163269630	AOWLQKIARVCZSA-UHFFFAOYSA-N	271.364	2.980	0	50	CFAA	
CC(C)(C)OC(=O)N1CCOc2cc(O)ccc2C1	201565277	POYYOUNCWNYTEJ-UHFFFAOYSA-N	265.309	2.522	0	50	CFAA	
CCC1(CC)CN(C(=O)[C@H]2CCC[C@H](C(=N)O)C2)C1	332030962	VYBJPLNKLQVCCT-RYUDHWBXSA-N	266.385	2.977	0	50	CFAA	
COC1(C(=O)Nc2cc(C(=O)O)c(C)cc2C)CCC1	263528081	KZCQDHWYMCODHK-UHFFFAOYSA-N	277.320	2.509	0	50	CFAA	
Cc1ccccc1CC(=O)N[C@H]1CCN(c2ccccc2)C1	264534990	SJTDQIWINSQPSH-KRWDZBQOSA-N	294.398	2.933	0	50	CFAA	
C=CC(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1	848978937	CHOVYLORGBRGCR-NSHDSACASA-N	284.281	2.586	0	50	CFAA	
CCN1CCN(Cc2ccc3ccccc3c2)CC1	22454266	TYUHWYRAPCQNEW-UHFFFAOYSA-N	254.377	2.977	0	50	CFAA	
Cc1ccc(N(C)C(=O)[C@H]2CC[C@H](C(=O)O)CC2)cc1	262692158	FGURCSNJUSHDGU-JOCQHMNTSA-N	275.348	2.849	0	50	CFAA	
O=C(c1cc2cc(F)ccc2s1)N1Cc2cn[nH]c2C1	312350442	BCCFORNRIQMXMG-UHFFFAOYSA-N	287.319	2.920	0	50	CFAA	
CC(C)(C)[C@H]1CCc2c(sc(N)c2C(N)=O)C1	191629	LBXIAHFWOUNFCV-ZETCQYMHSA-N	252.383	2.580	0	50	CFAA	
CC(C)c1nnc(NS(=O)(=O)Cc2ccccc2)s1	249633	QEANRQRHLUMWNE-UHFFFAOYSA-N	297.405	2.603	0	50	CFAA	
COC[C@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)on1	423603	QNMJXOSUZKVTHP-VIFPVBQESA-N	294.738	2.760	0	50	CFAA	
O=C(Nc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1	432272	YMOQKKJGJQVMNU-UHFFFAOYSA-N	294.310	2.592	0	50	CFAA	
COc1ccc(OC)c([C@@H](C)NC(=O)CC(C)C)c1	510311	BCDGSLZDNZCZTF-LLVKDONJSA-N	265.353	2.927	0	50	CFAA	
O=C(O)CCc1nc(-c2cccc(C(F)(F)F)c2)no1	1390540	UMGPLJPLLMMYNV-UHFFFAOYSA-N	286.209	2.773	0	50	CFAA	
CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12	2372084	RDQWGNDMRXGESG-UHFFFAOYSA-N	290.315	2.907	0	50	CFAA	
Cc1nnc(NC(=O)CCSc2ccccc2)s1	2874624	HWBGGSPQHDNXCQ-UHFFFAOYSA-N	279.390	2.967	0	50	CFAA	aggregator
Cc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1	3094718	MXQFBVRKDKSNLA-UHFFFAOYSA-N	286.375	2.940	0	50	CFAA	
CO[C@H]1CCCN(Cc2ccccc2-c2cnn(C)c2)C1	2356167187	JSAQZRREQNMKGT-INIZCTEOSA-N	285.391	2.698	0	50	CFAA	
CCCc1cc(C(=O)Nc2ccc(OC)cc2OC)no1	3908968	BRDZSHSUWRWSGL-UHFFFAOYSA-N	290.319	2.897	0	50	CFAA	
CC(=O)NCc1ccc(-c2nc3ncccc3o2)cc1	4342593	ZKTBHQGWHAYMQU-UHFFFAOYSA-N	267.288	2.526	0	50	CFAA	
COc1cccc(NC(=O)CN(C)C2CCCCC2)c1	7786525	GMPSWCTYLZJBSU-UHFFFAOYSA-N	276.380	2.898	0	50	CFAA	
CCOc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1C	8131875	NRWVBLGTUFPPIJ-UHFFFAOYSA-N	297.420	2.795	0	50	CFAA	
Cc1ccccc1OCC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	101749944	WQVAHPKRFZCAOX-IHRRRGAJSA-N	259.349	2.679	0	50	CFAA	
O=C(Nc1nncs1)N1[C@H]2CCCC[C@H]1CCC2	101751768	NLCPDBSKKDZPSQ-UWVGGRQHSA-N	266.370	2.867	0	50	CFAA	
c1ccc(CCNC2CCC3(CCNCC3)CC2)nc1	67834089	HOAFTIBRNKTFRK-UHFFFAOYSA-N	273.424	2.526	0	50	CFAA	
COc1ncccc1-c1ccc(NC2CCCC2)nn1	67790201	AIUOHAMFBDPWRU-UHFFFAOYSA-N	270.336	2.902	0	50	CFAA	
Cc1ccsc1CN(C)CCC(=O)Nc1cccnc1	65396854	JMAYEHTUVCKWPP-UHFFFAOYSA-N	289.404	2.912	0	50	CFAA	
Cc1ncsc1NC(=O)c1cnn(Cc2ccccc2)c1	351680998	VGNOFDLCEUUBNR-UHFFFAOYSA-N	298.371	2.949	0	50	CFAA	
O=C(O)CCCN1CC[C@H](CSc2ccccc2)C1	174144140	RLGIWIDITNETGL-ZDUSSCGKSA-N	279.405	2.965	0	50	CFAA	
O=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1cc2ccccc2o1	252487391	WGIWTQQTHWEZBL-UOVKNHIHSA-N	299.326	2.662	0	50	CFAA	
CC(C)(C)c1ncc2c(n1)CN(c1noc(C3CC3)n1)C2	67560522	KQJYYYFEXIFLBV-UHFFFAOYSA-N	285.351	2.555	0	50	CFAA	
O[C@H](CNCc1ccccc1C(F)(F)F)C(F)(F)F	170283	CBPHMWQVYCPSIP-SECBINFHSA-N	287.203	2.718	0	50	CFAA	
O[C@@H](CSc1nccn1-c1ccccc1)C(F)(F)F	1389929	IISLHZMNGGNABA-JTQLQIEISA-N	288.294	2.888	0	50	CFAA	
O[C@H]1C[C@H](c2ccc(F)cc2)N(c2ncc(Cl)cn2)C1	253395533	VELPUGWKIZQOCM-QWHCGFSZSA-N	293.729	2.581	0	50	CFAA	
C[C@H]1CCCN(C[C@@H]2CCS(=O)(=O)C2)c2ccccc21	253430918	GFLJSIWQZGYISF-KBPBESRZSA-N	293.432	2.825	0	50	CFAA	
CCCC[C@H](CO)N[C@H](C)Cc1ccccc1F	32582056	XPHCFNKAXSXPKD-TZMCWYRMSA-N	253.361	2.897	0	50	CFAA	
N[C@H]1CCCN(C(=O)CCCc2ccc(Cl)cc2)C1	77353491	UWOSXPKZBUQNQS-AWEZNQCLSA-N	280.799	2.612	0	50	CFAA	
Cc1ncc(C)c(CC[C@H]2COc3ccccc3O2)n1	219756800	IGDIJTPXZPXNJI-ZDUSSCGKSA-N	270.332	2.866	0	50	CFAA	
CCOC(=O)[C@]1(Cc2ccccc2)CC(C)(C)OC1=O	33359749	XCVYQYVEDXHTAZ-INIZCTEOSA-N	276.332	2.504	0	50	CFAA	
CCCCn1ccnc1-c1cccc(NC(=O)[C@H](C)N)c1	236948880	FWKNXWKRTGNVTL-LBPRGKRZSA-N	286.379	2.636	0	50	CFAA	
Cc1cc(NCc2cc(C)on2)n2nc(C)c(C)c2n1	72425274	FIETVDZOUYLANB-UHFFFAOYSA-N	271.324	2.563	0	50	CFAA	
CN1CCC(CC(=O)NCCSc2ccccc2)CC1	71384798	LTTDWWRHRVPHBB-UHFFFAOYSA-N	292.448	2.627	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cc3ccccc3n2C)n1	216337147	GVVYEQWFQQISNT-UHFFFAOYSA-N	279.343	2.942	0	50	CFAA	
Cc1cccnc1CNc1nc(C(C)C)nc2c1cnn2C	72169699	KDQKVLWWXKCWLB-UHFFFAOYSA-N	296.378	2.802	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(C(=O)C1CCCCCC1)CC2	245455634	SQBULSAHQFRRES-GJZGRUSLSA-N	264.413	2.652	0	50	CFAA	
COCCOc1ccc(-c2cccc([C@H](C)O)n2)cc1	426615083	HMVCBDGCTIOLCE-LBPRGKRZSA-N	273.332	2.827	0	50	CFAA	
c1nc([C@H]2CCOC2)cc(N2CCCCCCC2)n1	426470529	DWXTXXPLDSSYKV-ZDUSSCGKSA-N	261.369	2.751	0	50	CFAA	
COc1ccc(Cn2cc(-c3ncnn3C(C)C)cn2)cc1	426662498	UJYWFBGVKKPXFQ-UHFFFAOYSA-N	297.362	2.779	0	50	CFAA	
c1ccc2c(c1)CCN2CCSc1nc2ncncc2[nH]1	291682734	RNFQDTWAJFBPEK-UHFFFAOYSA-N	297.387	2.508	0	50	CFAA	
CCc1ccc(C(=O)N(C)Cc2ncccc2C)[nH]1	222746276	RCXQMOSMFOQPJX-UHFFFAOYSA-N	257.337	2.553	0	50	CFAA	
COc1cc(-c2nc3ccccc3n2C)cc(OC)c1O	48878325	FSRWWLJVMBJKEE-UHFFFAOYSA-N	284.315	2.963	0	50	CFAA	
COc1cncc(C[C@@H]2COc3cc(OC)ccc3C2)c1	95507953	MVIGAEPQQRYHBC-ZDUSSCGKSA-N	285.343	2.893	0	50	CFAA	
C[C@@H](NC(=O)c1nn(C)cc1Cl)C1=CCCCC1	97674465	LDXOLXRJSSZNMM-SECBINFHSA-N	267.760	2.692	0	50	CFAA	
COC(C)(C)C(=O)NCc1cc(C(F)(F)F)ccc1F	97499678	GLLMLLYOVNFOIR-UHFFFAOYSA-N	293.260	2.886	0	50	CFAA	
CCc1cc(NCCn2nc(C)c(CC)c2C)ncn1	95383358	CPFFLXJPSVQPMR-UHFFFAOYSA-N	273.384	2.527	0	50	CFAA	
c1ccc2c(c1)OCC[C@@H]2Cc1nnc([C@@H]2CCOC2)o1	299745112	WGEFAQLUYVHJTM-VXGBXAGGSA-N	286.331	2.682	0	50	CFAA	
Cc1ccnc(NCc2ccc(N3CCO[C@H](C)C3)nc2)c1	268315265	LECHJNCDFRJREW-CQSZACIVSA-N	298.390	2.622	0	50	CFAA	
Cc1noc(-c2ncn3c2CO[C@@H](c2ccccc2)C3)n1	263615824	FJEVYVSKAQHDEL-CYBMUJFWSA-N	282.303	2.513	0	50	CFAA	
CCc1onc(-c2ccc(Br)cn2)c1C(=O)O	675057560	IYNUMTIVRWXTON-UHFFFAOYSA-N	297.108	2.760	0	50	CFAA	
CC(C)(C)c1n[nH]c(=NCCCOc2ccncc2)s1	1875261698	DGOMDUCXHTYJIX-UHFFFAOYSA-N	292.408	2.534	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)ccc1OC)[C@H]1COC[C@H]1C	1875388035	KNVJKPGJQRPDCE-HIFRSBDPSA-N	289.375	2.553	0	50	CFAA	
c1ccc(N2CC[C@@H](NCc3ccc4nonc4c3)C2)cc1	897991261	MDCMFACAHNCAPM-CQSZACIVSA-N	294.358	2.591	0	50	CFAA	
C[C@H]1C[C@@H]1C(=O)Nc1cc2c(Cl)n[nH]c2cc1F	1775991484	FFXODHPEOWAPRP-WDSKDSINSA-N	267.691	2.950	0	50	CFAA	
OCc1ccc(Br)cc1OC(F)(F)F	40186599	CMVFMHREHCVREX-UHFFFAOYSA-N	271.032	2.840	0	50	CFAA	in-vitro
NCc1cccc(C(F)(F)F)c1Br	81991193	CMZWZSSUCWMZNR-UHFFFAOYSA-N	254.049	2.927	0	50	CFAA	in-vitro
CCc1cc(CNC(=O)C2(Cc3ccccc3)CC2)n[nH]1	752624961	KESAPEADYITHFM-UHFFFAOYSA-N	283.375	2.611	0	50	CFAA	
COC(=O)c1c(C(F)(F)F)nc2ccc(F)cc2c1O	91691759	XBTHXRHNDRXAMH-UHFFFAOYSA-N	289.184	2.885	0	50	CFAA	in-vitro
Cc1ccn2ncc(C(=O)N[C@@H]3CCCC(C)(C)C3)c2n1	276935452	OWDMCEJDHGQDRP-GFCCVEGCSA-N	286.379	2.736	0	50	CFAA	
C[C@H](CCN1C(=O)NC(C)(C)C1=O)c1ccccc1	170592525	YEAFSDFNGYPYQZ-LLVKDONJSA-N	260.337	2.511	0	50	CFAA	
CCC[C@H](c1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	170619127	QXQZFVGYPOKQFI-XHXGSEDSSA-N	296.370	2.730	0	50	CFAA	
CC[C@H](c1ccccc1)c1nnc2n1C[C@@H](C(=O)OC)CC2	601044497	OTYJENIYSGLOEG-UONOGXRCSA-N	299.374	2.555	0	50	CFAA	
O=C(Nc1ncccc1F)N1CCC[C@H]1c1ccncc1	193915773	OPEPSFGOOSVXCV-ZDUSSCGKSA-N	286.310	2.985	0	50	CFAA	
Cc1cnc(OC2CCN(Cc3cccnc3C)CC2)nc1	653799352	WJLJMVNLAWSQRQ-UHFFFAOYSA-N	298.390	2.532	0	50	CFAA	
CC[C@H](C(=O)N=c1cc(C(C)C)[nH][nH]1)c1c(C)noc1C	571529761	WQYHPGLHZVKVSE-NSHDSACASA-N	290.367	2.692	0	50	CFAA	
CCc1cnc(O)c(C(=O)N2Cc3ccccc3C[C@@H]2C)c1	669186660	DXFXJNWSDKOAJZ-LBPRGKRZSA-N	296.370	2.937	0	50	CFAA	
C[C@@H](NC(=O)CC(C)(C)O)c1nc2ccc(Cl)cc2[nH]1	585079680	UISZFOFPTYIAAT-MRVPVSSYSA-N	295.770	2.555	0	50	CFAA	
Cc1cnc(C)c(N2CCC[C@H](C(=O)c3ccccn3)C2)n1	1506403910	PLUBPVITKHANCJ-AWEZNQCLSA-N	296.374	2.588	0	50	CFAA	
CC1(CC(F)(F)F)CN(C(=O)Nc2ccccn2)C1	335169724	MHQOESYVMVVBSP-UHFFFAOYSA-N	273.258	2.888	0	50	CFAA	
CSc1ccccc1C(=O)NCCc1c(C)n[nH]c1C	215917806	UZHNFUDWYCFPMA-UHFFFAOYSA-N	289.404	2.721	0	50	CFAA	
CCc1cc(O)ccc1-c1cc(C(=O)NC)ccc1OC	1772708105	BCAYZJXPUMMKPD-UHFFFAOYSA-N	285.343	2.990	0	50	CFAA	
CCOc1ccc(/C=C/C(=O)O)cc1Br	11897297	GTHHPORFQMDCHR-GQCTYLIASA-N	271.110	2.946	0	50	CFAA	
CC(C)(C)[C@H]1CCc2c(sc3nn[nH]c(=O)c23)C1	13479794	JEDYJFGZTNVFQL-ZETCQYMHSA-N	263.366	2.531	0	50	CFAA	
CCCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21	19721022	OBBJVVUYNFHWQB-UHFFFAOYSA-N	273.380	2.947	0	50	CFAA	
C[C@@H](C(=O)O)[C@H](NC(=O)c1ccccc1)c1ccccc1	212485206	GTTDQWPYDZPOEE-DOMZBBRYSA-N	283.327	2.878	0	50	CFAA	
CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O	2561178	ARVUWUDYYMENSJ-LBPRGKRZSA-N	279.336	2.802	0	50	CFAA	in-vitro
C[C@H]1OCC[C@H]1NC(=O)Nc1nc2c(s1)CCC2(C)C	333126996	AIYRZJNFSOOXJZ-RKDXNWHRSA-N	295.408	2.666	0	50	CFAA	
COc1cc(O)ccc1CCC(=O)c1ccc(O)cc1	13341182	LCKRZXFBCWYAKU-UHFFFAOYSA-N	272.300	2.922	0	50	CFAA	biogenic,in-vitro
CS(=O)(=O)c1ccc(-c2ccc3nc[nH]c3c2)cc1	32590304	YBHBQDJVBZJIII-UHFFFAOYSA-N	272.329	2.633	0	50	CFAA	
O=C(O)[C@@]12CCC[C@H]1CN(c1nc3cc(F)ccc3o1)C2	263565338	VPJLGKSOKCCVBU-BJOHPYRUSA-N	290.294	2.658	0	50	CFAA	
CC(C)(C)c1nc(Cn2cc([C@@H](N)C(C)(C)C)nn2)co1	900593087	JNGXPZQNPTYCAZ-GFCCVEGCSA-N	291.399	2.658	0	50	CFAA	
O=C(Nc1noc2c1CCCC2)[C@H]1Cc2ccccc21	900781082	TVCMRADHQQGKOS-ZDUSSCGKSA-N	268.316	2.832	0	50	CFAA	
Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1	913407968	WJXRSUPSZQZUCH-UHFFFAOYSA-N	267.336	2.592	0	50	CFAA	
O=C(O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F	2086071	YFKCOLOFUKECEO-UHFFFAOYSA-N	297.179	2.576	0	50	CFAA	
COCc1ccc(CN[C@@H]2COc3ccccc3C2)o1	20775832	OQVNDYKXEVBVSQ-ZDUSSCGKSA-N	273.332	2.519	0	50	CFAA	
Cc1ccccc1NC(=O)NCCCN1CCCC1	4908795	KKBKFZUVDXWFKD-UHFFFAOYSA-N	261.369	2.602	0	50	CFAA	
C[C@H]1CCc2sc(C(=O)NC[C@@H]3CCCO3)cc2C1	13331188	FNFJHNKASSAHNU-JQWIXIFHSA-N	279.405	2.782	0	50	CFAA	
COc1ccccc1C[C@H](C)N(C)Cc1nnc(C)s1	271413280	KMYUAOKYVBNYIX-NSHDSACASA-N	291.420	2.918	0	50	CFAA	
CC(C)Cc1nn(-c2ccccc2)cc1-c1nnc(N)o1	4770452	PXZYINLZYKGFRA-UHFFFAOYSA-N	283.335	2.703	0	50	CFAA	
Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)c(C)c2)n1	172436	PATYNPZRIGZEJA-UHFFFAOYSA-N	284.768	2.699	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)N1CCC(C)CC1	302466	HDIAHBZMUJCVLR-UHFFFAOYSA-N	276.405	2.742	0	50	CFAA	
Cc1ccc([C@H](NC(N)=O)c2cccc(F)c2)cc1	1197799	APMMEUOURIWFJK-AWEZNQCLSA-N	258.296	2.892	0	50	CFAA	
Cc1nnc(SCC(=O)Nc2ccccc2)n1C(C)C	6699090	TYLKDDBPBBWHJQ-UHFFFAOYSA-N	290.392	2.898	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)Cc2cccnc2)c1	55357629	DTETYWWFJNLILE-AWEZNQCLSA-N	255.365	2.848	0	50	CFAA	
Cc1ccc(NC(=O)CC(=O)Nc2ccccc2)cc1	57291842	ZSKUQYFBPPAIHJ-UHFFFAOYSA-N	268.316	2.962	0	50	CFAA	
c1ccc([C@H](CCn2cncn2)NC2CCCC2)cc1	65396115	SGTJXPOVUVKHOR-INIZCTEOSA-N	270.380	2.942	0	50	CFAA	
COC(=O)Cc1ccc(Oc2cc(Cl)ncn2)cc1	113918494	NGOZQBYSVAZWAZ-UHFFFAOYSA-N	278.695	2.638	0	50	CFAA	
CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)O	117152293	FLNXVLGQDJBZSD-FZMZJTMJSA-N	283.318	2.665	0	50	CFAA	
O[C@H](Cc1ccccc1)C1CCN(CC(F)F)CC1	20206170	ILGBLEHQJOONFP-CQSZACIVSA-N	269.335	2.567	0	50	CFAA	
CC1(C)[C@H](Nc2nc(C3CC3)ns2)[C@H]2CCO[C@H]21	230092173	QWPIUHXFWJBHDN-OPRDCNLKSA-N	265.382	2.641	0	50	CFAA	
NC[C@@H]1Cc2cc(Cl)cc(-c3nccs3)c2O1	67982894	TZQOSIVOMPZMPZ-VIFPVBQESA-N	266.753	2.726	0	50	CFAA	
CCOC(=O)c1c(C)oc2ccc(O[C@H](C)C(=O)O)cc12	407144	NIOSIBPWCOGLJI-SECBINFHSA-N	292.287	2.770	0	50	CFAA	biogenic
COc1ccccc1N1Cc2cccc(C(=O)O)c2C1=O	1304660	VYMDTTQXVUJZNM-UHFFFAOYSA-N	283.283	2.554	0	50	CFAA	
C[C@H](c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O	1423393	UDPXIRYLKKQVBC-SNVBAGLBSA-N	267.284	2.749	0	50	CFAA	
Cc1c[nH]nc1CN1CCO[C@H](c2ccc(F)c(F)c2)C1	365662128	SXMLVVMVOIAIMZ-HNNXBMFYSA-N	293.317	2.570	0	50	CFAA	
O=C(O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12	2558756	UXHTXBJIHXPIMJ-UHFFFAOYSA-N	283.258	2.828	0	50	CFAA	
Cc1sc(C=O)cc1CSc1nccn1C	4343224	NEIJLBYPRUIQAR-UHFFFAOYSA-N	252.364	2.895	0	50	CFAA	
Cc1cc2n[nH]cc2cc1NC(=O)[C@@H]1CCc2cccnc21	343123577	WLNVQVGDEATRID-CYBMUJFWSA-N	292.342	2.935	0	50	CFAA	
Nc1c(C(=O)Nc2cccnc2)ccnc1-c1ccccc1	376741406	GUZZAAMTJHRHSG-UHFFFAOYSA-N	290.326	2.978	0	50	CFAA	
Cc1cc(C)c(C(=O)NCC(C)(C)C2(O)CCCC2)[nH]1	456865120	WWKFMRQMOOFPSU-UHFFFAOYSA-N	278.396	2.693	0	50	CFAA	
CC(C)(C)OC(=O)n1cnc2c(Cl)ccnc21	89157419	KVKOBEZGRPNKQK-UHFFFAOYSA-N	253.689	2.868	0	50	CFAA	
O=C(N[C@@H]1CCC[C@H](C(=O)O)C1)OCc1ccccc1	45028215	LTEORMGXUMWZCU-QWHCGFSZSA-N	277.320	2.556	0	50	CFAA	
O=C(CC(F)(F)F)N[C@H](Cn1ccnc1)c1ccccc1	221311043	WJZHGCUBYYDFFO-GFCCVEGCSA-N	297.280	2.693	0	50	CFAA	
Cc1ncnc(NCc2ccc(-n3cccn3)cc2)c1C	91636827	DRFQTDPAIHGSBR-UHFFFAOYSA-N	279.347	2.891	0	50	CFAA	
COC(=O)c1ccc2c(c1)nnn2C1CCCCC1	95496041	GLNLQTUKYPDZRB-UHFFFAOYSA-N	259.309	2.723	0	50	CFAA	
Cn1ccnc1C(=O)N1CCC[C@@](C)(c2ccccc2)C1	91817890	NNCGSCHLWYHAGO-QGZVFWFLSA-N	283.375	2.614	0	50	CFAA	
CO[C@@]12C=C[C@@H](CC1)C[C@H]2S(=O)(=O)c1ccccc1	247953935	NHTANUICPUWETB-CFVMTHIKSA-N	278.373	2.584	0	50	CFAA	
CC(C)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1	343092536	FCYQHFBNCDHPPX-KBUPBQIOSA-N	265.397	2.839	0	50	CFAA	
c1ccc(C2CN(CCCc3cccnc3)C2)nc1	244882432	XROAOGLRSGIRLX-UHFFFAOYSA-N	253.349	2.509	0	50	CFAA	
C[C@H]1COC[C@@H](C)N1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	247958738	NGHUUDGBLRUSLI-IDTSFGKNSA-N	277.339	2.565	0	50	CFAA	
CCn1ccc(CN2CC[C@@H]2c2ccc(F)cc2)n1	252509130	YCWFALVFGZDIBZ-OAHLLOKOSA-N	259.328	2.989	0	50	CFAA	
OCc1cccc(Br)c1C(F)(F)F	261508007	OTKXNJYBZMEIFT-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	
Cc1ccc(C2(NC(=O)C[C@@H]3CCOC3)CC2)cc1	534646661	FDUFMCNJEPNXTK-ZDUSSCGKSA-N	259.349	2.527	0	50	CFAA	
CCN1CCCC[C@@H]1CNCc1ccnn1-c1ccccc1	447936634	QQEDWIBTDFKGBZ-QGZVFWFLSA-N	298.434	2.836	0	50	CFAA	
Fc1cnc(NCc2ccnc(N3CCCCC3)c2)nc1	269454595	FKJGFRAZASWUTB-UHFFFAOYSA-N	287.342	2.613	0	50	CFAA	
COc1ccccc1CCNc1cc([C@@H]2CCOC2)ncn1	299797411	QLMUSDJYMKTXAX-CQSZACIVSA-N	299.374	2.644	0	50	CFAA	
O=c1c2cccc(C(F)(F)F)c2ncn1C[C@H]1CCCO1	584888059	CBEBXCQGFUJVDE-SECBINFHSA-N	298.264	2.594	0	50	CFAA	
Cc1cccc([C@@H](NC(=O)c2ccco2)C2CC2)n1	584899122	FEOARKHIGRSLSM-AWEZNQCLSA-N	256.305	2.864	0	50	CFAA	
CCc1nccn1C[C@@H](C)N1CC(Oc2ccc(C)cc2)C1	670438598	ZZJGSWQSCNUFIQ-OAHLLOKOSA-N	299.418	2.906	0	50	CFAA	
COc1cccc2ccc(CN(C)Cc3c[nH]nc3C)nc12	670473765	KWGLVWUGSNKFRH-UHFFFAOYSA-N	296.374	2.907	0	50	CFAA	
c1nc2c([nH]1)[C@@H]1CCCN(CCOCC3CCC3)[C@H]1CC2	1875275238	HVVFUPLEVKXTCE-ZBFHGGJFSA-N	289.423	2.721	0	50	CFAA	
c1cnc2ccnc(-c3nnc(C4CCOCC4)o3)c2c1	1875283664	ZKVLQHMXFILKLO-UHFFFAOYSA-N	282.303	2.574	0	50	CFAA	
CCOCC[S@@](=O)C12CC3CC(CC(C3)C1)C2	1875256644	PIXBJSJTEYWQHU-OJBJXQFVSA-N	256.411	2.740	0	50	CFAA	
C[C@@H](NC1CCNCC1)c1cccc2cccnc12	1875283271	LUGPKWJXHOZGCV-GFCCVEGCSA-N	255.365	2.637	0	50	CFAA	
C[C@@H]1[C@H](NCc2cccc(-c3cnco3)c2)CCN1C	1875319658	MPBSFPVOWVGCPJ-IUODEOHRSA-N	271.364	2.524	0	50	CFAA	
Cc1ccccc1[C@@H]1CN(c2ccc(C=O)cn2)CCO1	1875369188	YNUBXHGXVAJPOC-INIZCTEOSA-N	282.343	2.780	0	50	CFAA	
CC(C)(c1nc(-c2ccc(CCO)cc2)no1)C(F)F	896844228	MGJBYLHCLGUMSQ-UHFFFAOYSA-N	282.290	2.814	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)N[C@H](CO)C(C)C)s1	275304617	IIZXTSOXFCSMRO-CYBMUJFWSA-N	292.404	2.798	0	50	CFAA	
CCn1cnc2c(NCc3ccc([C@@H](C)O)cc3)ncnc21	170610069	UYEWUWCSJVMBSG-LLVKDONJSA-N	297.362	2.512	0	50	CFAA	
CC(=O)Nc1cccc(OCCNc2cccc(F)n2)c1	301159447	BBMJLCPWQNQLJT-UHFFFAOYSA-N	289.310	2.670	0	50	CFAA	
CN(C(=O)c1cn[nH]c1)[C@@H]1CCC[C@H]1Cc1ccccc1	408513885	ZHEVAOVPSSCKMF-GOEBONIOSA-N	283.375	2.893	0	50	CFAA	
O=C(Nc1cccc(CO)n1)Nc1ccccc1Cl	225394182	HGEPSRMBESTQHD-UHFFFAOYSA-N	277.711	2.871	0	50	CFAA	
CC(C)OC1CC(N2C[C@@H](c3cnn(C)c3)C(C)(C)C2)C1	565174058	SBKRKYJWONRDGS-GPANFISMSA-N	291.439	2.802	0	50	CFAA	
CCc1oc(C(=O)O)cc1CN1CCCO[C@H](C(C)C)C1	572543248	AJXHBCAPWQZINB-HNNXBMFYSA-N	295.379	2.787	0	50	CFAA	
CN(CC1CCCC1)C(=O)Cc1cc(C2CC2)no1	667565824	GCJBIRPCBZYPEC-UHFFFAOYSA-N	262.353	2.743	0	50	CFAA	
Cc1cc(O)nc(CNC(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)n1	585130197	KHUKEMHLCONNSI-ZYHUDNBSSA-N	291.395	2.569	0	50	CFAA	
C[C@H](NCc1noc(C2CC2)n1)[C@@H]1Oc2ccccc2[C@@H]1C	680426922	LEXPCSDVJSILLF-XMZIXOGTSA-N	299.374	2.990	0	50	CFAA	
Cc1cc(F)cc(-c2nccn2[C@@H]2CCCNC2)c1	1875249892	IFJLSTPITQNDBC-CQSZACIVSA-N	259.328	2.922	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)c3cccc(C)n3)C[C@H]2C1	216706727	KPFALHVOPWZAPJ-UONOGXRCSA-N	256.349	2.818	0	50	CFAA	
COCCCNc1ncnc2ccc(Br)cc12	1766171	RHIHDUCMTNEALS-UHFFFAOYSA-N	296.168	2.841	0	50	CFAA	
Oc1cc(C(F)(F)F)nc(/C=C/c2cnn3c2CCC3)n1	1616045949	BGSRHXZPGPGXPF-ONEGZZNKSA-N	296.252	2.514	0	50	CFAA	
COc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@]4(C)C3)cc2c1	1772815154	XISFYJIBRRTDRL-MEDUHNTESA-N	270.332	2.659	0	50	CFAA	
Cc1ccc(-c2cccc(C(=O)N3C[C@H]4C[C@H](O)[C@H]4C3)c2)o1	1772712790	QGVPHHXPMYBMMG-PMPSAXMXSA-N	297.354	2.708	0	50	CFAA	
CN[C@H](C)c1cn(-c2cccc(Br)c2C)nn1	393853124	OTKARQANTLVNCE-SECBINFHSA-N	295.184	2.619	0	50	CFAA	
CCCNC(=O)Cc1cccc(Br)c1	5591226	WFBOFRRGMFEBEO-UHFFFAOYSA-N	256.143	2.518	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@H](CC3CCCCC3)C2)n[nH]1	12316553	QDWUYLHDQXCMQW-CQSZACIVSA-N	291.395	2.530	0	50	CFAA	
Cc1cccc(CN2CCN(Cc3cccnc3)CC2)c1	19781645	JTZTYOVPBRSIOQ-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
CCCN1CCC[C@@H](n2ccnc2-c2nccn2CC)C1	1857735257	ODNBOXBJUZSDGR-CQSZACIVSA-N	287.411	2.813	0	50	CFAA	
Cc1cc(C2CCN(C[C@@H](O)C3CCCCC3)CC2)n[nH]1	408306840	BOLMEDGWZFOUCW-QGZVFWFLSA-N	291.439	2.839	0	50	CFAA	
CC(=O)N1CC[C@@H](COC(=O)c2ccc(C)cc2Cl)C1	225423524	MUVMXEQGBURJTN-GFCCVEGCSA-N	295.766	2.674	0	50	CFAA	
C[C@H](CO)N[C@H]1CCCOc2cc3c(cc21)CCCC3	126588134	JEQAFIMBQVKUEU-WBMJQRKESA-N	275.392	2.750	0	50	CFAA	
Cc1coc(C(=O)N2CCc3ccccc3[C@H]2CO)c1C	585081940	FEJWTRROLIVOGQ-OAHLLOKOSA-N	285.343	2.628	0	50	CFAA	
O=C(O)c1cccc(Cl)c1I	34305207	IHSNWQTZBUIFSL-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	in-vitro
Cc1ccc2n[nH]cc2c1C(=O)N1C[C@H]2CC=CC[C@H]2C1	825392643	UAIKWEDOZNFYMA-BETUJISGSA-N	281.359	2.910	0	50	CFAA	
Cc1nc(N2C[C@@H](C)O[C@H](C)C2)ccc1Br	223871581	SPWADGJSOMAIHH-RKDXNWHRSA-N	285.185	2.766	0	50	CFAA	
CC(C)C(CNC[C@H]1CCn2ccnc2C1)C(C)C	253416459	DTPCWOPGJVFRNI-AWEZNQCLSA-N	263.429	2.963	0	50	CFAA	
Nc1ncnc(N2CCC[C@@H]2c2ccco2)c1Cl	302905826	SVRZVZRXBXGTCL-MRVPVSSYSA-N	264.716	2.647	0	50	CFAA	
Cc1cc(CNC(=O)c2cccnc2)c2ccccc2n1	1423671	NVOPKKQFZRLRJI-UHFFFAOYSA-N	277.327	2.868	0	50	CFAA	
CCc1ccnc(Nc2ncc(C)c(N(C)C)n2)c1	2100537597	RFSWFGLNZZHLOB-UHFFFAOYSA-N	257.341	2.552	0	50	CFAA	
CN(C)[C@H](CCN=c1cc[nH]c2ccccc12)C(F)(F)F	2325762352	GXJBOGZNKOGNKT-CQSZACIVSA-N	297.324	2.951	0	50	CFAA	
CN=c1[nH]c(Nc2ccc3c(c2)CCC3)ncc1Cl	2325839220	MAAYQKOJCMGYRB-UHFFFAOYSA-N	274.755	2.826	0	50	CFAA	
CC1=NN(C(=O)Cc2ccccc2)[C@@](O)(c2ccccc2)C1	55012	FSVQQIUGEQJKGY-SFHVURJKSA-N	294.354	2.683	0	50	CFAA	
COc1c(Cl)cc(Cl)c(OC)c1C(=O)O	93126	JPIAALCEQSLBKF-UHFFFAOYSA-N	251.065	2.709	0	50	CFAA	
Brc1ccccc1OCCn1ccnc1	433435	RQOWPCMYBITZMJ-UHFFFAOYSA-N	267.126	2.725	0	50	CFAA	
CCC[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1	444133	IYPVKQFMVHZOOK-ZDUSSCGKSA-N	278.371	2.911	0	50	CFAA	
O=C(NCc1ccco1)Nc1ccc(F)cc1F	612205	CWJGQVNZTGDDRP-UHFFFAOYSA-N	252.220	2.880	0	50	CFAA	
CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1	1675918	ZYSCGYRGSDVGKB-QGZVFWFLSA-N	296.370	2.681	0	50	CFAA	
CCCc1ncc(-c2cc3c(cc2OC)OCO3)[nH]1	2356133840	GXNSSQGEHIZZMD-UHFFFAOYSA-N	260.293	2.767	0	50	CFAA	
Cc1ccc(CCCOC(=O)CN2CCCC2)cc1	2364899	ZVAVJWKZJOMTCP-UHFFFAOYSA-N	261.365	2.567	0	50	CFAA	
O=C(NC1CCCCCC1)[C@H]1COc2ccccc2O1	2815455	ABDJJTVTPKPHOA-OAHLLOKOSA-N	275.348	2.665	0	50	CFAA	
CCCCNC(=O)c1cc(-c2ccccc2O)on1	3908554	PETZDGJMKPWFSQ-UHFFFAOYSA-N	260.293	2.577	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)C(C)C	4020171	LSKOBBMGJQZPPY-ZBFHGGJFSA-N	272.392	2.785	0	50	CFAA	biogenic
c1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)cc1	4741378	MSTAOHGLGWLTHB-UHFFFAOYSA-N	278.359	2.890	0	50	CFAA	
CC(C)COc1ccc(C(=O)NC[C@H]2CCCO2)cc1	4868927	SKOLBMOXWXJOMW-OAHLLOKOSA-N	277.364	2.630	0	50	CFAA	
CCc1ccc(OC[C@@H](O)CN2CCC(C)CC2)cc1	4990371	ZIWGGCSBKSRYGW-INIZCTEOSA-N	277.408	2.721	0	50	CFAA	
Nc1nc(-c2ccccc2)c(N)c(-c2ccccc2)n1	4996994	MSEOEMTUMNSDNR-UHFFFAOYSA-N	262.316	2.975	0	50	CFAA	
CCN1CCCN(C(=O)C2C3CC4CC(C3)CC2C4)CC1	346715237	SDOZRDISSUMPIE-UHFFFAOYSA-N	290.451	2.613	0	50	CFAA	
CCOc1ccnc(N[C@@H](C)c2nc3ccccc3[nH]2)n1	67713670	AEBRURIXQZMZRO-JTQLQIEISA-N	283.335	2.925	0	50	CFAA	
Fc1cccc(C[C@H]2CN(Cc3cccnc3)CCO2)c1	20450045	YISOZMVXYYJSHZ-KRWDZBQOSA-N	286.350	2.664	0	50	CFAA	
Cc1cnc(CN(C)CCCc2scnc2C)[nH]1	20119219	QQWMYQIHJHCNGU-UHFFFAOYSA-N	264.398	2.548	0	50	CFAA	
CC(C)N(C[C@H](O)COc1ccccc1)C(C)C	22203577	FGTFGAKZNUNYAX-AWEZNQCLSA-N	251.370	2.545	0	50	CFAA	
COc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)O)O2	57642	MNBMVDGIDVXTOF-OAHLLOKOSA-N	264.321	2.789	0	50	CFAA	biogenic
O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCO1	2659741	FOTHZHJCNJAJNH-SNVBAGLBSA-N	259.227	2.823	0	50	CFAA	
CCCc1nc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)cs1	71755224	IMHRSZOCKHXHIT-CHWSQXEVSA-N	294.420	2.879	0	50	CFAA	
CCOC(=O)c1sc2cccc(OC)c2c1N	39267829	BHJHCJZGVFYMOG-UHFFFAOYSA-N	251.307	2.669	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)C(C)(C)CN)C1	237578724	JUUSCICTLGVEII-ZIAGYGMSSA-N	274.408	2.684	0	50	CFAA	
Cc1nc2cc(-c3nn4c(C5CC5)nnc4s3)ccc2[nH]1	71714553	DWRFXDQYJKDLRN-UHFFFAOYSA-N	296.359	2.915	0	50	CFAA	
CO[C@H](CNC(=O)[C@H]1CC12CCSCC2)C(C)(C)C	450008381	CBECIQIUXATZLQ-VXGBXAGGSA-N	285.453	2.697	0	50	CFAA	
O=C(NC[C@@H]1CCCCO1)c1sccc1Cl	215311487	CPEYYTPEBXMRDN-QMMMGPOBSA-N	259.758	2.700	0	50	CFAA	
COc1c(N)ccnc1-c1cccc2cccnc12	216221137	XZEARAGZNAZWNT-UHFFFAOYSA-N	251.289	2.888	0	50	CFAA	
COc1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1	40288386	HUQAVMLYECZMOC-UHFFFAOYSA-N	292.338	2.967	0	50	CFAA	
O=C(CCN1CC[C@H]2OCCC[C@H]2C1)c1ccc(F)cc1	242106205	WHVVKDCXCLTFGU-WMLDXEAASA-N	291.366	2.899	0	50	CFAA	
CC1(C)CC[C@H](C(=O)N2CCC=C(c3ccncc3)C2)O1	285793929	MEMYASMZMVNHDY-OAHLLOKOSA-N	286.375	2.655	0	50	CFAA	
Cc1cccnc1CN(C)Cc1cnn(C)c1C1CC1	71738457	UKHOOVHXJSFDSI-UHFFFAOYSA-N	270.380	2.633	0	50	CFAA	
O=C(N1CCO[C@@H](c2ccco2)C1)C1(c2ccccc2)CC1	176723098	XLWBZAIUFSXSJD-MRXNPFEDSA-N	297.354	2.911	0	50	CFAA	
Nc1c(C(=O)c2ccc(F)cc2)cnn1-c1ccc(F)cc1	44672028	PAZQMZLXMLGUKM-UHFFFAOYSA-N	299.280	2.964	0	50	CFAA	
c1nc2c(cc1-c1nc([C@H]3CCOC3)no1)CCCC2	96139630	XLJHNWHMGPIPHU-NSHDSACASA-N	271.320	2.514	0	50	CFAA	
CCCOc1ccccc1CCCNC(=O)[C@@H]1CCOC1	97766488	VWPRHCSUYYVMFK-OAHLLOKOSA-N	291.391	2.561	0	50	CFAA	
CCCn1ncc(CN2CC[C@](C)(O)C(C)(C)C2)c1C	91808914	ASHBXUPSZRIOSO-INIZCTEOSA-N	279.428	2.584	0	50	CFAA	
C[C@H](NCc1ccccc1)C(=O)c1ccc2c(c1)OCO2	231158601	KRNIYOJEASBDDP-LBPRGKRZSA-N	283.327	2.776	0	50	CFAA	in-vitro
O=C(NCCCSCc1ccc(F)cc1)[C@@H]1CCOC1	97773265	MBKSUPCGFOLWFQ-CYBMUJFWSA-N	297.395	2.602	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)c2sccc2C(C)C)C1	299738841	HDFRWVGCMOYXRK-NSHDSACASA-N	266.410	2.553	0	50	CFAA	
CCn1cc(NS(=O)(=O)c2cc(C)c(C)cc2C)cn1	252499366	RZIZXSZTYAFAHY-UHFFFAOYSA-N	293.392	2.629	0	50	CFAA	
CC[C@@H](OC)C(=O)N(C)Cc1ccc2ncccc2c1	584894831	XHNZMFUXLXCQPG-OAHLLOKOSA-N	272.348	2.618	0	50	CFAA	
CCSC[C@@H](C)NCCc1cn2ccccc2n1	584890472	ORVNGVPJPRGHMC-GFCCVEGCSA-N	263.410	2.608	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N(C)c1cnn(C)c1	585120022	HPOPSEDVMWEXPF-UHFFFAOYSA-N	258.325	2.705	0	50	CFAA	
C[C@@H]1CC2(CC[C@@H]1NCCc1ccccc1F)OCCO2	1875298780	NFAVGVCXWBHFII-CJNGLKHVSA-N	293.382	2.890	0	50	CFAA	
Cc1cc(=N)[nH]cc1NC(=O)Cc1cccc(Cl)c1	1875331825	WIFKVMYETJFXHA-UHFFFAOYSA-N	275.739	2.637	0	50	CFAA	
O=C(NC[C@H]1CCCc2ccccc21)[C@@H]1CC(C2CC2)=NO1	1875327997	TXJAHDVPSBYIFQ-PBHICJAKSA-N	298.386	2.778	0	50	CFAA	
COc1cccc([C@@H](C)C(=O)N2CC[C@@H](c3cc[nH]n3)C2)c1	1775987545	UYDUMBKSQUCYHV-TZMCWYRMSA-N	299.374	2.538	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccccc1CC(=O)O	40566544	FURUSGMMMFSWDW-UHFFFAOYSA-N	251.282	2.661	0	50	CFAA	in-vitro
Fc1ccc2oc(NC[C@@H]3CCc4nccn4C3)nc2c1	275366048	BPSHOFSVIHAGIA-JTQLQIEISA-N	286.310	2.838	0	50	CFAA	
CCOc1cnc(-c2noc(C3CCCC3)n2)cn1	278066678	VOJGPRDOBJTGKR-UHFFFAOYSA-N	260.297	2.583	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N[C@@H](C)C(=O)O)oc12	170045498	GNSLTMVTMNYAKA-JTQLQIEISA-N	275.304	2.561	0	50	CFAA	
O=C(NCCCOCC1CC1)c1cccc2cccnc12	170123487	RPVATMBQMOCMLM-UHFFFAOYSA-N	284.359	2.781	0	50	CFAA	
Fc1ccccc1OCc1noc([C@@H]2CCCCCN2)n1	580072838	JMJLVANSABXYIO-LBPRGKRZSA-N	291.326	2.992	0	50	CFAA	
CCc1nn(C)c(CC)c1/C=C1\N=C(C(C)(C)C)OC1=O	584908235	JCAPOBKXKFXAOQ-XFXZXTDPSA-N	289.379	2.887	0	50	CFAA	
CC[C@H](NC(=O)c1coc2cccc(O)c12)[C@@H](O)C(C)C	585132441	WVOJGMYQHRXWFZ-NHYWBVRUSA-N	291.347	2.664	0	50	CFAA	
C=CC(=O)N1CCCc2c([nH]c3c(F)cccc23)C1	408525963	ZZJIODBGNQLTKO-UHFFFAOYSA-N	258.296	2.768	0	50	CFAA	
CN(C)CCn1cc(NCc2ccc(Cl)cc2F)cn1	225463492	XERSVOWFQYCDCV-UHFFFAOYSA-N	296.777	2.849	0	50	CFAA	
Cc1ncc(Cl)c(N(C)CCC[C@@H]2CCCO2)n1	1704325465	MEEFEOATPVGMOG-LLVKDONJSA-N	269.776	2.834	0	50	CFAA	
CC(=O)c1cnc(N[C@H]2CCc3ccccc3C2)nc1C	1704307997	BPIXCWFLMCJFSC-HNNXBMFYSA-N	281.359	2.957	0	50	CFAA	
CC1(C)CC[C@@H](N2CCC(C(=O)N3CCCC3)CC2)C1	347351656	NQXKKBPIYBXVJJ-OAHLLOKOSA-N	278.440	2.900	0	50	CFAA	
CC[C@H](C)NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	16448471	GBGWKAOYWAYPRL-NZVBXONLSA-N	251.370	2.687	0	50	CFAA	
Cc1nsnc1C(=O)N1CCc2ccc(F)cc2[C@@H]1C	1775979305	ZKMAYXVAHAIEAD-VIFPVBQESA-N	291.351	2.745	0	50	CFAA	
COc1ccc(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1OC	13154714	CTMVUXMEAZTFBM-BETUJISGSA-N	291.391	2.751	0	50	CFAA	
COc1cccc(C(=O)NCCOc2ccc(C)cc2)c1	5638116	HEUAIXNLZGIBSB-UHFFFAOYSA-N	285.343	2.812	0	50	CFAA	
COc1ccc(C(=O)NCCOc2ccc(C)cc2)cc1	5814578	CSNXSPNUFHRIHF-UHFFFAOYSA-N	285.343	2.812	0	50	CFAA	
FC(F)(F)Oc1ccc(OC2CCNCC2)cc1	12359744	RPQOTFPZKNHYFB-UHFFFAOYSA-N	261.243	2.716	0	50	CFAA	
CN(C)C(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1	13715355	ILVNIXLLHBERMJ-UHFFFAOYSA-N	288.391	2.836	0	50	CFAA	
CN(Cc1nc2ccc(F)cc2[nH]1)C[C@H]1CCCCN1C	19782192	QNLZXRSAUUDBRH-CYBMUJFWSA-N	290.386	2.618	0	50	CFAA	
Cc1ccc(OCCCN(C)c2cncc(N)n2)c(C)c1	1857679402	KHGIGSNRGDJILQ-UHFFFAOYSA-N	286.379	2.581	0	50	CFAA	
Cc1[nH]c2c(F)cc(Br)cc2c1CCN	1235023	ZXTLEYKPUYPREL-UHFFFAOYSA-N	271.133	2.879	0	50	CFAA	in-vitro
COC(=O)c1cc(Br)c(Cl)cc1OC	15021433	PEPILDJCUDNKGU-UHFFFAOYSA-N	279.517	2.898	0	50	CFAA	in-vitro
Cc1cc(Cl)cc(C(=O)N[C@@H]2CCC[C@H]2C(=O)O)c1	157499163	WKZZFBQSHFLDSB-VXGBXAGGSA-N	281.739	2.632	0	50	CFAA	
CC(C)N(C)CC1CCN(c2ncnc3[nH]ccc23)CC1	588897774	KRUWHONWWFHHOC-UHFFFAOYSA-N	287.411	2.515	0	50	CFAA	
C=CC(=O)NC[C@H]1CCCO[C@@H]1c1ccc(C)cc1	390832866	IKLNYFKPDVAADE-GDBMZVCRSA-N	259.349	2.765	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC12CCC(C(=O)O)CC2	1857784175	JZUOYYJIMVGQMC-VTWZXRTESA-N	283.368	2.935	0	50	CFAA	
Cc1nc(NCc2ccc(F)cc2Cl)n(C)n1	162440963	HECXDIQOIKCHPG-UHFFFAOYSA-N	254.696	2.528	0	50	CFAA	
O=C(O)c1cccnc1CN1CCC[C@@H]1c1ccco1	65453148	FKNFYZHSYWNOLL-CYBMUJFWSA-N	272.304	2.710	0	50	CFAA	
Oc1cccc(CN2CCC[C@H](c3ccncn3)C2)c1	97259327	ASMUUJRLIBPHSM-AWEZNQCLSA-N	269.348	2.562	0	50	CFAA	
Cc1cc(CN2CCCC[C@@H]2c2noc(C)n2)ccn1	621248320	DJVSSNWDZIMTDT-CQSZACIVSA-N	272.352	2.809	0	50	CFAA	
COCCOC1CCN(CC2=CCCCC2)CC1	450424635	ZMLSKXQXDKGUIU-UHFFFAOYSA-N	253.386	2.614	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccc(F)cc3)N2C1	2325864561	SLYIKWFPAJKTRU-LALPHHSUSA-N	275.371	2.946	0	50	CFAA	
CC1(C)C(=O)O[C@@]2(c3ccc(F)cc3)[C@H]1OC(=O)C2(C)C	196522	XQIHIBWOHNOBTA-ZBEGNZNMSA-N	292.306	2.556	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)cc1	249352	UJTYNKWYFRTRFN-MEDUHNTESA-N	299.326	2.862	0	50	CFAA	
CCC(=O)NC(=S)Nc1ccc(C)c(Cl)c1	341976	LWQCDYJFXAYUES-UHFFFAOYSA-N	256.758	2.871	0	50	CFAA	
COc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1	587249	FZVDXGHGCAXVSS-UHFFFAOYSA-N	292.404	2.632	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1	884395	FUOBFFBRPYLIRM-UHFFFAOYSA-N	258.277	2.799	0	50	CFAA	
CCOCCC(=O)Nc1cc(Cl)ccc1OC	2873665	NNYLTQZUASGJAP-UHFFFAOYSA-N	257.717	2.714	0	50	CFAA	
CCCCN(C)C(=O)c1cc2cccc(OC)c2oc1=O	4868171	JWIBERHRWMWCRN-UHFFFAOYSA-N	289.331	2.674	0	50	CFAA	
CCOc1cccc(C(=O)n2nnc3ccccc32)c1	6747559	MYRVFCLSBBCXMT-UHFFFAOYSA-N	267.288	2.519	0	50	CFAA	
COc1ccc(-c2nc(CC(C)C)n[nH]2)c(OC)c1OC	65384203	NNAJXWZQWAPDDS-UHFFFAOYSA-N	291.351	2.696	0	50	CFAA	
OC[C@H]1CCCN(Cc2cc(Br)cs2)C1	23115248	HVHZAFVECJUGMQ-VIFPVBQESA-N	290.226	2.715	0	50	CFAA	
CN1CCN(CCSc2ccc(Cl)cc2)CC1	20118160	VKNVEUHGXGBQFY-UHFFFAOYSA-N	270.829	2.680	0	50	CFAA	
COc1ccc(CNC[C@H]2CCCO2)cc1Cl	20927922	LGCPURRMYKWZHM-LLVKDONJSA-N	255.745	2.617	0	50	CFAA	
Cc1ccnc(NCCNC2CCN(CC(C)C)CC2)c1	67772618	WKNJIVSCNJCNEE-UHFFFAOYSA-N	290.455	2.512	0	50	CFAA	
Cc1cc(C)n(-c2cccc(-c3cncnc3)c2)n1	67649216	HMIINEWBGQUWSD-UHFFFAOYSA-N	250.305	2.946	0	50	CFAA	
CC[C@@H](C)NC(=O)C1(c2ccccc2)CCOCC1	32633294	UGMWZNQRBCELPI-CYBMUJFWSA-N	261.365	2.650	0	50	CFAA	
CCc1nsc(N2CCOC[C@@H]2Cc2ccccc2)n1	356825192	RKGZOBRQXJSPMR-ZDUSSCGKSA-N	289.404	2.548	0	50	CFAA	
COC(C)(C)CCC[C@@H](C)CCNC[C@H]1COCCO1	32593127	LAWRPDCZPOXVBA-CABCVRRESA-N	287.444	2.613	0	50	CFAA	
COC(=O)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C	79065414	KANVSPBCQYQXFC-UHFFFAOYSA-N	277.320	2.771	0	50	CFAA	
O=C(c1cc(Cl)sc1Cl)N1CCC[C@H]1CO	125093032	INTPYOOPVFYWPR-LURJTMIESA-N	280.176	2.652	0	50	CFAA	
O=c1cc[nH]c2c(Br)c(Cl)ccc12	236046736	KPDJATQYPDOPPS-UHFFFAOYSA-N	258.502	2.944	0	50	CFAA	
O=C(Nc1cc(F)ccc1F)N1CCC[C@@]2(CCNC2)C1	335259690	LGQRYQCAQXMPSK-HNNXBMFYSA-N	295.333	2.572	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CC[C@H](c2cccnc2)C1	335554264	SQJAFBBTHMOLGF-ABAIWWIYSA-N	298.390	2.541	0	50	CFAA	
CC(=O)Nc1nc(C(=O)N2C[C@H](C)CC(C)(C)C2)cs1	335762724	FQUBLKKWOUQFKM-SECBINFHSA-N	295.408	2.610	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@@H]3CCCCO3)CC2)c1	215850239	BZULCVHHOSDHPE-HNNXBMFYSA-N	273.376	2.755	0	50	CFAA	
CCCc1cc(C(=O)N2CC(c3ccncc3)C2)ccn1	72128863	RLTMHHWXVXPNDS-UHFFFAOYSA-N	281.359	2.669	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)n2cnc3c(C)cccc3c2=O)n1	42453690	QIIWFUFGCYNCHS-CQSZACIVSA-N	296.374	2.779	0	50	CFAA	
COc1cccc2c(=O)n(CCc3ccc(F)cc3)cnc12	45068819	FWTRURXJPLJDRY-UHFFFAOYSA-N	298.317	2.787	0	50	CFAA	
CC(C)[C@]1(O)CN(C(=O)CCc2ccsc2)C[C@H]1C	91636347	HNDDDNQTCXQTSH-IUODEOHRSA-N	281.421	2.546	0	50	CFAA	
CCCN1C(=O)c2ccccc2[C@H]1SCCC(=O)O	334162924	HEWKYKPTIWBBBR-CQSZACIVSA-N	279.361	2.759	0	50	CFAA	
c1ccc(-c2cc(-c3nc([C@H]4CCOC4)no3)no2)cc1	96138832	AWWITUTVOZYXPT-NSHDSACASA-N	283.287	2.896	0	50	CFAA	
CNC(=O)c1cccc(C[C@H]2CCOc3ccccc3C2)n1	95526974	NLFXUZOZJXWOLX-ZDUSSCGKSA-N	296.370	2.625	0	50	CFAA	
CC(C)c1cc(N[C@H](c2ncnn2C)C(C)C)ncn1	95372241	MNMJAEGHUFURRV-ZDUSSCGKSA-N	274.372	2.538	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccccc1)c1ccnc2ccncc12	352059439	HYEZPBAVOWUWAL-WMLDXEAASA-N	289.338	2.916	0	50	CFAA	
CC1(C)CCC(=O)[C@H](CNC(=O)OC(C)(C)C)C1	1554713301	MHOQGTKFSLVCFJ-JTQLQIEISA-N	255.358	2.907	0	50	CFAA	
Cc1sccc1CN=c1[nH]c(Cl)nc2c1CCOC2	1875290084	QRWBQQMLFDPSSQ-UHFFFAOYSA-N	295.795	2.607	0	50	CFAA	
Cc1ocnc1CNCc1ccnn1C1CCCC1	1875284972	XIVFNWQOXVZKMU-UHFFFAOYSA-N	260.341	2.584	0	50	CFAA	
CO[C@](C)(c1ccc(NC(N)=O)cc1)C(F)(F)F	1875306334	AKRWMUOTBOLABG-SNVBAGLBSA-N	262.231	2.601	0	50	CFAA	
Cc1nc2c([nH]1)CC[C@@H](C(=O)Nc1cscc1C)C2	165242558	ULZRDZCMAQZXNT-SNVBAGLBSA-N	275.377	2.832	0	50	CFAA	
C[C@@H]1CC=CC[C@H]1NC(=O)NCc1nccc(C(F)F)n1	894868956	QCHKMAQTUJEJEZ-NXEZZACHSA-N	296.321	2.568	0	50	CFAA	
C=CC(=O)N(C)C[C@@H]1CCN(Cc2ccc(C)s2)C1	1353215467	OIJVYQSOKMDZOZ-ZDUSSCGKSA-N	278.421	2.523	0	50	CFAA	
CCc1cccc(CN2C[C@@H](F)C[C@H]2CC(=O)O)c1	1776975433	RJQTWSGYUMRZNT-KBPBESRZSA-N	265.328	2.636	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](C)c2nc(C(F)(F)F)n[nH]2)cc1	1363009707	XSJCOGYATDJYQU-QMMMGPOBSA-N	298.268	2.623	0	50	CFAA	
Cn1nccc1NCc1sccc1Br	170596086	LKIBBBIMRGHNBC-UHFFFAOYSA-N	272.171	2.856	0	50	CFAA	
Cc1ccccc1[C@H](C)NC(=O)N[C@@H]1CCCC[C@H]1O	188136877	KCUIXHYKTFOPRF-NWANDNLSSA-N	276.380	2.659	0	50	CFAA	
O=c1ccc(F)cn1Cc1ncc(-c2ccccc2F)o1	190746915	LVFKGMOOTGOBQG-UHFFFAOYSA-N	288.253	2.830	0	50	CFAA	
Cc1noc2ncnc(NCc3ccc([C@H](C)O)cc3)c12	193390397	VYRJRZWFBYFCIZ-JTQLQIEISA-N	284.319	2.592	0	50	CFAA	
CCc1ccc(Cn2cc3c(n2)[C@H](N)CCC3)cc1	579946998	LBAJNLVJBWUEQV-OAHLLOKOSA-N	255.365	2.830	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1C[C@@H]2CCC[C@H]21	674765527	KUOPQOYFPKDPIK-GOEBONIOSA-N	296.374	2.948	0	50	CFAA	
Cc1cc(/C=C2/NC(=O)N=C2O)c(C)n1-c1ccncc1	70514	WPFNTXNTVMTIBP-MDWZMJQESA-N	282.303	2.510	0	50	CFAA	
Cc1cc(Cl)cc2c(N3CC(=O)N[C@@H](C)C3)ccnc12	1506403614	SYUHXBRMXWAJSE-JTQLQIEISA-N	289.766	2.521	0	50	CFAA	
O=C(Nc1nc2c(s1)COCC2)N[C@H]1C[C@H]2CC[C@H]1C2	110609302	QFWNOFCABZKCTM-QXEWZRGKSA-N	293.392	2.526	0	50	CFAA	
Cc1cccc([C@@H](O)CNC2CCCC(O)CCC2)c1	1616035081	QMDJXHLLFCZHPQ-JCYILVPMSA-N	277.408	2.702	0	50	CFAA	
Cn1ncc2c(Nc3ccc(F)c(Cl)c3)ncnc21	5348188	UKSRXTLUEPCPLM-UHFFFAOYSA-N	277.690	2.899	0	50	CFAA	
CC(C)NC(=O)c1coc(COc2ccccc2F)n1	12596096	IAEPMEKQNDVZDZ-UHFFFAOYSA-N	278.283	2.531	0	50	CFAA	
CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc12	523190	WSENSGWXVHWIOS-ZETCQYMHSA-N	296.706	2.861	0	50	CFAA	in-vitro
C1CCN2C[C@H](c3noc([C@@H]4C[C@@H]4C4CC4)n3)OC[C@H]2C1	333618829	IBMMUQYNBKUOOE-AAVRWANBSA-N	289.379	2.509	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)NC[C@H]2CC[C@@H](O)C2)cc1F	248962367	PVGKNHIZZKUVRS-SGMGOOAPSA-N	294.370	2.655	0	50	CFAA	
O=C(CCN[C@H]1CCCC(F)(F)CC1)N1CCCCC1	1875279260	KERZUNWHZFEAIU-ZDUSSCGKSA-N	288.382	2.947	0	50	CFAA	
Cc1ccc(NC(=O)c2cc(CC[C@H](C)O)on2)cc1	901393677	AZUUAAWBZCRQRE-NSHDSACASA-N	274.320	2.549	0	50	CFAA	
CCC[C@@](C)(O)C(=O)N1C[C@@H]2CC[C@H]1c1ccccc12	922542377	VOAUETOSQDLBNH-YLQAJVPDSA-N	273.376	2.998	0	50	CFAA	
C[C@H](CN[C@H]1C[C@H](N)c2ccccc21)c1nccs1	261565417	FOPBTHVZORBRDQ-SWHYSGLUSA-N	273.405	2.981	0	50	CFAA	
COc1cc(NC(=O)c2sc(C(C)C)nc2C)ncn1	533147113	UNDYTYUENNYXAH-UHFFFAOYSA-N	292.364	2.626	0	50	CFAA	
Cc1cnc(Nc2ccc(NC(C)C)nc2)nc1N(C)C	2100537976	ZTMWYFBDWPFQAL-UHFFFAOYSA-N	286.383	2.810	0	50	CFAA	
CCCc1nnc2sc(-c3cc(CC(C)C)n[nH]3)nn12	13571263	XKGASYCOWWMXPE-UHFFFAOYSA-N	290.396	2.727	0	50	CFAA	
C[C@H](Cn1cnnc1)N[C@H](C)c1cccc2cccnc12	2325773903	VKXLSBFJKHVODP-CHWSQXEVSA-N	281.363	2.566	0	50	CFAA	
CCOC(=O)C1CCN(Cc2cccc(F)c2)CC1	240658	PLANBLODNBIJCJ-UHFFFAOYSA-N	265.328	2.601	0	50	CFAA	
Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2C)no1	364937	IVAHGRRPXAIWHS-LLVKDONJSA-N	260.293	2.697	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccccc2)cc1	405854	FDSGXEOIPBWJIH-UHFFFAOYSA-N	255.317	2.554	0	50	CFAA	
Cc1cn(S(=O)(=O)c2c(C)c(C)cc(C)c2C)cn1	461313	ZMSMKOAXUJPOBF-UHFFFAOYSA-N	278.377	2.662	0	50	CFAA	
Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1N	510203	QQXUZEMDFOVOOJ-UHFFFAOYSA-N	258.712	2.965	0	50	CFAA	
Cc1nc(SCCOc2ccccc2)[nH]c(=O)c1C	2812281	ZMXGSVYINBVVGR-UHFFFAOYSA-N	276.361	2.558	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1ccc(OC)cc1	4525498	QOPZYIMIMOWJIU-UHFFFAOYSA-N	264.369	2.756	0	50	CFAA	
CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(Cl)n1	6169228	ZPJVABJQJKDWFQ-BXUZGUMPSA-N	268.788	2.674	0	50	CFAA	
Cc1cnc(-c2noc(Cc3c[nH]c4ccccc34)n2)nc1	225597611	SHJLCTVMKNPITF-UHFFFAOYSA-N	291.314	2.907	0	50	CFAA	
Cc1nc[nH]c1CN(Cc1ccsc1)C[C@H]1CCCO1	55271648	CIJSDQAVOQKDQN-CQSZACIVSA-N	291.420	2.961	0	50	CFAA	
CCCCc1ccc2c(c1)C1(OCCO1)C(=O)N2CC	8047313	GARFWUVVRAXOOV-UHFFFAOYSA-N	275.348	2.595	0	50	CFAA	
CC(C)Oc1ncccc1NC(=O)NC(C)(C)C	135473634	FDIQYJLOOAHVLV-UHFFFAOYSA-N	251.330	2.789	0	50	CFAA	
CCCCCN[C@H](NC(=O)OC)C(Cl)(Cl)Cl	25626730	DJDABFBGMPVGMB-SSDOTTSWSA-N	291.606	2.819	0	50	CFAA	
c1ccc2c(c1)C[C@@H](NCc1ccc3c(c1)OCCO3)CO2	20166102	ZNFMWPAATKRBGL-OAHLLOKOSA-N	297.354	2.551	0	50	CFAA	
Cc1nnc([C@H](C)N2CCO[C@@H](c3ccc(F)cc3)C2)o1	229217361	ZEWGJAGGXSPTFV-IINYFYTJSA-N	291.326	2.652	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCN(C2CCCC2)CC1	67800795	XNNYFIMWBZGFIW-UHFFFAOYSA-N	268.401	2.918	0	50	CFAA	
OC[C@@H](CNC1Cc2ccccc2C1)Cc1cccs1	65370067	SGAGCSXJZQKVQU-CYBMUJFWSA-N	287.428	2.656	0	50	CFAA	
CCCC(CCC)N1CCC2(CC1)NC(C1CC1)=NC2=O	63883721	IBVVQCVVENEPGM-UHFFFAOYSA-N	291.439	2.728	0	50	CFAA	
COc1cc(C(=O)N[C@H]2C=CCC2)c2ccccc2n1	855434401	KLGYRXDGRBGNNI-NSHDSACASA-N	268.316	2.692	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=S)NCCc1ccccc1	2801297	DCECSBRDINOGRL-UHFFFAOYSA-N	274.393	2.556	0	50	CFAA	
O=C(NC1CCCC1)[C@@H]1CC(c2ccccc2Cl)=NO1	4504918	IXUMOWCJCDYRAX-AWEZNQCLSA-N	292.766	2.892	0	50	CFAA	
CCOc1ccc(C(=O)N(C)[C@H]2CCCC[C@H]2O)cc1C	72437042	LNFXVZWZVFJHAK-LSDHHAIUSA-N	291.391	2.769	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc2c(c1)CCC(=O)N2)c1cccnc1	173907622	GTBLHMMZGNVVJQ-LLVKDONJSA-N	295.342	2.709	0	50	CFAA	
C[C@@H](CCCC(C)(C)O)CCNCC1(CO)CCC1	32603509	KUSGAMCBYRDTSC-AWEZNQCLSA-N	271.445	2.706	0	50	CFAA	
Cc1occc1-c1cc(=NC(=O)N[C@H](C)C2CC2)[nH]o1	455288855	CXXRIMIWJHFNFI-MRVPVSSYSA-N	275.308	2.585	0	50	CFAA	
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(O)cc1O	378568116	NZZRPJKQSXSGSV-UHFFFAOYSA-N	295.298	2.740	0	50	CFAA	
O=C(O)CCCCN1CCC[C@H](N2CCCCCC2)C1	371718754	YIGCQVLRKRSSPG-HNNXBMFYSA-N	282.428	2.582	0	50	CFAA	
CC(C)c1cc(NCCCn2ccnc2)n2nccc2n1	72462845	DYNAAJLYMQNMII-UHFFFAOYSA-N	284.367	2.551	0	50	CFAA	
O=S(=O)(C[C@H]1CCCCC1(F)F)C1CCC1	334676665	WVPXNYHONDCSPQ-SECBINFHSA-N	252.326	2.779	0	50	CFAA	
CSCC(=O)Nc1ccc(OC[C@H]2CCCO2)cc1	46501200	TYZFEBGKGXRABV-CYBMUJFWSA-N	281.377	2.546	0	50	CFAA	
COCCC[C@H]1CCCCN1Cc1nc(C)cc(C)n1	77405997	JSDRQYLYCJDNMU-OAHLLOKOSA-N	277.412	2.875	0	50	CFAA	
O=C1CC[C@@H](NCc2ccc3occc3c2)C2(CCC2)N1	286133475	VGESGNJOIWXRJD-OAHLLOKOSA-N	284.359	2.724	0	50	CFAA	
CCc1ccc(CC)c(NC(=O)C2(OC)CCOCC2)c1	341412646	AHHAYOOFODIFRG-UHFFFAOYSA-N	291.391	2.946	0	50	CFAA	
Cc1nn(C)cc1-c1ccnc(N(C)Cc2ccsc2)n1	48115561	GQBZSNPCMITPLO-UHFFFAOYSA-N	299.403	2.883	0	50	CFAA	
COc1ccc2ccc(OCc3ncnn3C)cc2c1	178305341	STESULDOUQZJDP-UHFFFAOYSA-N	269.304	2.556	0	50	CFAA	
N[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccc(F)c(Cl)c1)C2	426661271	OBNHXYYQPVNWRZ-YABSGUDNSA-N	268.763	2.648	0	50	CFAA	
O=c1oc2cc(O)ccc2c2c1-c1ccc(O)cc1OCC2	144793792	PIMKUNSPQPDNTP-UHFFFAOYSA-N	296.278	2.806	0	50	CFAA	
Fc1cnccc1N1CCC(CN2CCCCC2)CC1	96163549	UQGDXHHTWZCMOZ-UHFFFAOYSA-N	277.387	2.923	0	50	CFAA	
CC1(CNC(=O)c2cnns2)CCCCCC1	180048167	CGFJXPWYWCQENC-UHFFFAOYSA-N	253.371	2.628	0	50	CFAA	
Cc1nn(C)c2nc(N3CCCCCC3)sc12	95507218	GNLADFCPTHTXKM-UHFFFAOYSA-N	250.371	2.719	0	50	CFAA	
Cc1ocnc1C(=O)Nc1cc(C(F)(F)F)ccn1	180599846	NFSABFOJCVGERJ-UHFFFAOYSA-N	271.198	2.649	0	50	CFAA	
CC[C@H](Oc1ccccc1C(C)C)C(=O)N1CC[C@H](N)C1	237007895	MJUIVTBTOXCHIM-ZFWWWQNUSA-N	290.407	2.527	0	50	CFAA	
c1ccc(-n2ccc(CNc3nnc(C4CC4)o3)n2)cc1	181510756	YJZJTTLKZSJXJU-UHFFFAOYSA-N	281.319	2.745	0	50	CFAA	
CC(=O)N1CCCc2cc(-c3c(C)n[nH]c3C)ccc21	534656802	OSMUMNGGPKKXBV-UHFFFAOYSA-N	269.348	2.993	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@@H]2CCCO2)[C@@H]2CCCC[C@@H]12	535722724	BZBAGBQBKZFYDN-RQJABVFESA-N	251.370	2.593	0	50	CFAA	
O=C(c1cccc2ncsc12)N1CC[C@@H](n2ccnc2)C1	1940195337	MWMUTDNWUUSUAI-LLVKDONJSA-N	298.371	2.580	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](c2nccn2C)C(C)C)cc1F	299779786	AMZCDBMNIKNXSB-AWEZNQCLSA-N	289.354	2.995	0	50	CFAA	
O=c1c2c(-c3ccco3)csc2ncn1Cc1ccon1	584886708	GTDQKRCGWAIVGH-UHFFFAOYSA-N	299.311	2.754	0	50	CFAA	
Cc1ccc2c(=O)n(C[C@]3(C)CCCO3)cnc2c1C	584895171	ZQCXJVGKGPSJLN-INIZCTEOSA-N	272.348	2.582	0	50	CFAA	
Cc1cc(C(=O)N(C)CCN(C)C2CCCC2)cc(C)n1	584889688	ZGZFMFGIFXBWEL-UHFFFAOYSA-N	289.423	2.645	0	50	CFAA	
CCCc1cc(N2C[C@H]3CCC[C@@H](C2)N(C)C3)nc(C)n1	670463445	SXRSDTKQTJWHHD-HOCLYGCPSA-N	288.439	2.658	0	50	CFAA	
O=c1onc(-c2ccc(F)cc2)n1Cc1ccc(F)cc1	1875259107	VBGHAFJPWJFQGX-UHFFFAOYSA-N	288.253	2.830	0	50	CFAA	
Cc1ccc2nc(CN3CCc4ccccc4C3=O)cn2c1	1875367080	ZMCBQLONTKDCPA-UHFFFAOYSA-N	291.354	2.841	0	50	CFAA	
Cc1ncc(CO)c(CN[C@H](C)C2=CCCCC2)c1O	952988640	PKCLIJGKSHVFNQ-LLVKDONJSA-N	276.380	2.566	0	50	CFAA	
C[C@H]1NCCC[C@@H]1C(=O)Nc1cc(Cl)cc2c1OCC2	888103003	ZDFLOZGZAAJDJZ-SKDRFNHKSA-N	294.782	2.602	0	50	CFAA	
O=C(Nc1nc(CC2CC2)ns1)c1occ2c1CCC2	888100709	KBXGJFDVAITLHA-UHFFFAOYSA-N	289.360	2.825	0	50	CFAA	
Cc1cc(C)cc(NC(=O)c2cncc(N3CCCC3)n2)c1	630413382	FOPSTOWYLLMWMT-UHFFFAOYSA-N	296.374	2.946	0	50	CFAA	
CC(C)C[C@H]1OCCC[C@@H]1NC(=O)c1cc(C(C)C)[nH]n1	170599296	DXEWVEALBQQVDU-SWLSCSKDSA-N	293.411	2.857	0	50	CFAA	
COc1ccccc1CCC(=O)N(C)CC[C@@H]1CCCO1	170604604	OTQRWHFKCJKYLC-HNNXBMFYSA-N	291.391	2.655	0	50	CFAA	
CCOC1(c2nc(-c3ccnc(O)c3)no2)CCCC1	585120259	CFYDTKRPKZKXMV-UHFFFAOYSA-N	275.308	2.643	0	50	CFAA	
CCC(=O)N1CC[C@H](C)C[C@H]1CNC(=O)OC(C)(C)C	408517734	RGUWEIMZMOYSSS-RYUDHWBXSA-N	284.400	2.548	0	50	CFAA	
COC[C@H](NC(=O)c1cccnc1)c1ccc(Cl)cc1	193480102	HVEJAUPWSURQRS-AWEZNQCLSA-N	290.750	2.853	0	50	CFAA	
CCCc1cnc(C)nc1NC[C@@H](O)c1cccc(O)c1	1529127067	YZWQSLPGAQJYPE-OAHLLOKOSA-N	287.363	2.589	0	50	CFAA	
Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1	456534	FRYPONBSMRNSKF-SNAWJCMRSA-N	287.344	2.509	0	50	CFAA	
CCCCc1ccc(CN(CCO)Cc2ncc[nH]2)s1	1704309047	WTBLCVPVQRKFHP-UHFFFAOYSA-N	293.436	2.808	0	50	CFAA	
C=CC(=O)N(Cc1ccnn1C(C)C)[C@H](C)C(F)(F)F	1875387892	DASQPEPZEFIFBH-SNVBAGLBSA-N	289.301	2.929	0	50	CFAA	
Cc1nc(C)c(CCNC(=O)C2CC(C)(C)C2)s1	352705527	PVEFMEMDVSUXCY-UHFFFAOYSA-N	266.410	2.855	0	50	CFAA	
COC(=O)CCCc1nc(-c2c(C)noc2C)cs1	252499829	SFTRBBVJGBASRO-UHFFFAOYSA-N	280.349	2.911	0	50	CFAA	
Cn1cc(NC(=O)OC(C)(C)C)c(C(F)(F)F)n1	261508437	SMALWSIUMOAOLX-UHFFFAOYSA-N	265.235	2.786	0	50	CFAA	
C[C@@H]1C[C@@H](c2nc([C@@]3(C)CCCCO3)no2)CCO1	1616037309	IJTVJEYXCKFSGX-UHIISALHSA-N	266.341	2.768	0	50	CFAA	
C[C@@H]1CCCC[C@H]1CC(=O)N1CC[C@]2(CCCN2C)C1	1616037257	DZRGTAKCORRJGT-HLLBOEOZSA-N	278.440	2.900	0	50	CFAA	
CC(=O)Nc1ccc(N(C)C2CCCCC2)c(C(N)=O)c1	12379586	BGIZMJFVIDXFGJ-UHFFFAOYSA-N	289.379	2.513	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1cc(OC)ccc1OC	14018725	WMLGJLYZUMRSOW-UHFFFAOYSA-N	290.319	2.815	0	50	CFAA	
O=C(O)c1cnc2ccc(Br)cc2c1	16123623	HVNYDSMSHWJYHG-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
CC(C)c1nc(N(C)Cc2ccccc2)ncc1C(=O)O	169751150	MCVAXUYFOHEOSC-UHFFFAOYSA-N	285.347	2.935	0	50	CFAA	
CN1CC[C@H](n2ccnc2-c2ccc(F)c(Cl)c2)C1=O	1857674879	BPBXKFMWSRCFQI-LBPRGKRZSA-N	293.729	2.746	0	50	CFAA	
O[C@H]1CCC[C@@H]1n1ccnc1-c1cccc(-n2cccn2)c1	1875246045	GKDCLIXQXKSDRY-HOTGVXAUSA-N	294.358	2.822	0	50	CFAA	
O=C(CCc1ccc2ccccc2c1)N1CCC[C@@H]1CO	154087296	WMYPACAHHOEZBL-QGZVFWFLSA-N	283.371	2.756	0	50	CFAA	
O=C(CC1CSC1)N[C@@H]1CCCOc2ccccc21	585089527	UQXBMZISAWZQEK-CYBMUJFWSA-N	277.389	2.770	0	50	CFAA	
CCCCN(C(=O)c1c2c(nn1C)CCC2)c1ccncc1	906098516	GHUANJGXEIAJND-UHFFFAOYSA-N	298.390	2.751	0	50	CFAA	
O=C(Nc1ccc2[nH]ccc2c1)[C@@H]1NCC12CCCC2	852787419	SGRPFGUATWRLNR-AWEZNQCLSA-N	269.348	2.639	0	50	CFAA	
O=C(O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1F	236489379	FVPUQJZVDCGPAX-UHFFFAOYSA-N	288.200	2.788	0	50	CFAA	
COc1ccc([C@H](C)NS(=O)(=O)c2ccccc2)cc1	6729472	JXOWYTCIKJWIBI-LBPRGKRZSA-N	291.372	2.735	0	50	CFAA	
COc1ccc(CC[C@H](C)NC2CCC(O)CC2)cc1	23283537	MERNAJWNUJJESS-JEYLPNPQSA-N	277.408	2.909	0	50	CFAA	
OCCN(Cc1ccc(Cl)cc1)Cc1cccnc1	152332468	BNPOPDBRGGTMGU-UHFFFAOYSA-N	276.767	2.730	0	50	CFAA	
Fc1cnccc1CN1CCC[C@H]1c1cccnc1	336212250	WITSBPIQEPVFHT-HNNXBMFYSA-N	257.312	2.953	0	50	CFAA	
Cc1cc(C)n(CCCN(C)C2CSCCSC2)n1	670466117	DYQKGZQFOJFRDU-UHFFFAOYSA-N	299.509	2.670	0	50	CFAA	
Cc1nccnc1N[C@H]1CCOC[C@@H]1OCc1ccccc1	709960785	MFEZLAFIOCXZRM-HOTGVXAUSA-N	299.374	2.571	0	50	CFAA	
CC1(C)C[C@H](CN2CCC(CCC(=O)O)CC2)CCO1	828509363	NIWKEIVGNQPYJM-CQSZACIVSA-N	283.412	2.768	0	50	CFAA	
CCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O	488648	DNUPRYKWMXGQDR-IINYFYTJSA-N	297.358	2.828	0	50	CFAA	biogenic
Fc1cccc(N2CCC[C@H](Nc3ccncn3)C2)c1	2325775238	MFCOTFTXFPASKG-ZDUSSCGKSA-N	272.327	2.697	0	50	CFAA	
Cc1noc(C)c1C(=O)NCc1ccc(Cl)cc1	111968	GVMWZYDFCNLYFR-UHFFFAOYSA-N	264.712	2.875	0	50	CFAA	
O=C(O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1	169598	NYZVOKKBFUJNPZ-UHFFFAOYSA-N	297.232	2.614	0	50	CFAA	
O[C@H](COc1ccc(F)cc1)Cn1cnc2ccccc21	307183	QDVDHNKPMQGLIV-ZDUSSCGKSA-N	286.306	2.615	0	50	CFAA	
O=C(NCc1nc(-c2ccccc2)no1)c1ccccc1F	4866530	NUUNUDSAGIGCIJ-UHFFFAOYSA-N	297.289	2.806	0	50	CFAA	
CCCCN(CC)C(=O)c1cnc(-c2cnn(C)c2)s1	112166611	YBRCQGNVLKSQOO-UHFFFAOYSA-N	292.408	2.806	0	50	CFAA	
O=C(COc1ccc(F)cc1Cl)NCc1ccncc1	8340201	UELVSSTVSYXRCC-UHFFFAOYSA-N	294.713	2.569	0	50	CFAA	
c1ccc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1	101564383	MVECBLIDFXQFDF-YQQAZPJKSA-N	256.393	2.997	0	50	CFAA	
Cc1noc(C)c1CNC(=O)CCCOc1ccccc1	67757307	VXJNJPPFLPXTOE-UHFFFAOYSA-N	288.347	2.767	0	50	CFAA	
COc1ccc(CCN)cc1-c1ccc(NC(C)=O)cc1	67872929	HIRITWHOEQBBHC-UHFFFAOYSA-N	284.359	2.822	0	50	CFAA	
COc1cccc(CN[C@H]2COc3ccccc3C2)c1OC	20453364	ZFGKVZCGFVCFQW-OAHLLOKOSA-N	299.370	2.797	0	50	CFAA	
COc1cc(-n2ncc3ccccc32)ccc1NC(C)=O	65372098	LQZDISSBIMXLTC-UHFFFAOYSA-N	281.315	2.993	0	50	CFAA	
Fc1ccc2c(c1F)CN(c1ncnc3[nH]ccc13)CC2	486910148	FIRALRYQPMVGFM-UHFFFAOYSA-N	286.285	2.799	0	50	CFAA	
O=C(Nc1ccncc1)c1snnc1-c1ccccc1	36360618	ZATUGTJFSYNDIP-UHFFFAOYSA-N	282.328	2.852	0	50	CFAA	
O=C(Nc1cnccn1)c1csc2ccccc12	1056635	OOZUJPYLBZSMCV-UHFFFAOYSA-N	255.302	2.944	0	50	CFAA	
O=C1N[C@@H](c2ccc(O)cc2)Nc2sc3c(c21)CCC3	2735814	OGIQXLLTXIABIA-CYBMUJFWSA-N	286.356	2.797	0	50	CFAA	
O=C(c1ccoc1)N1CCC[C@H](c2ncc3n2CCCC3)C1	253397676	LKHYTIHIAFZRMI-ZDUSSCGKSA-N	299.374	2.832	0	50	CFAA	
CC(C)n1cc(NC(=O)COc2ccc(F)cc2)cn1	4745653	IDXKKRSFJIFIPC-UHFFFAOYSA-N	277.299	2.621	0	50	CFAA	
CC(C)c1cc(N[C@@H](C)c2ccncn2)n2nccc2n1	72430610	MBBQZCWHOUJMLD-NSHDSACASA-N	282.351	2.816	0	50	CFAA	
c1ccc(-c2cc(NC3CCOCC3)n3nccc3n2)cc1	72458368	PRIDCUXDIYVVFZ-UHFFFAOYSA-N	294.358	2.987	0	50	CFAA	
CC[C@@H](NC(=O)CCc1cccc(Cl)c1)C1CC(O)C1	218866709	NWNNDJAGDUZHAO-PESDSKBTSA-N	295.810	2.938	0	50	CFAA	
CCO[C@@H]1CCCC[C@H]1Nc1ncnc2c1ncn2CC	450933091	JBUVXIRJTQZWHP-VXGBXAGGSA-N	289.383	2.606	0	50	CFAA	
CC(C)N1CCCC[C@H]1CN1CCC[C@]2(CCOC2)C1	335241993	VXTFJZCEWPTAOV-IRXDYDNUSA-N	280.456	2.752	0	50	CFAA	
CC[C@H](C)CS(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	239782440	COQIICRPRFYAKG-UMSGYPCISA-N	261.431	2.777	0	50	CFAA	
Cc1cccc2c1ccn2CCC(=O)Nc1nncs1	40287639	CWCLOIPUEIKAGC-UHFFFAOYSA-N	286.360	2.830	0	50	CFAA	
O=C(O)C/C(=C\c1ccc(Cl)cc1Cl)C(=O)O	43761145	RCPKYHSNDFPOOR-XVNBXDOJSA-N	275.087	2.936	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)CC[C@@H](C)c2ccccc2)c2ncnn21	617442870	RURGEDRAEOICBM-IPYPFGDCSA-N	298.390	2.984	0	50	CFAA	
CC(C)c1ncncc1C(=O)N1CC(C)(C)[C@@H]1C1CC1	291923385	NMPYURPDNATJIV-AWEZNQCLSA-N	273.380	2.861	0	50	CFAA	
OC[C@@H](Cc1ccsc1)Cn1ccnc1-c1ccncc1	82100023	WHNGZZSYAOZNDZ-AWEZNQCLSA-N	299.399	2.858	0	50	CFAA	
CC(C)c1nccc(C(=O)NCCc2cccs2)n1	426435315	GOPQFKWCZKCGCH-UHFFFAOYSA-N	275.377	2.634	0	50	CFAA	
O=c1cc(CN[C@H]2CCSC2)[nH]c2c(Cl)cccc12	91444557	YWWCGTCQJWVSGO-VIFPVBQESA-N	294.807	2.777	0	50	CFAA	
Cc1ncsc1CN1CCC[C@](CC2CC2)(C(=O)O)C1	91755781	NIWMHXZOUKXBRI-OAHLLOKOSA-N	294.420	2.918	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H]1C=Nc3ccccc31)C2	242648791	RIJFNUHYNBVLOZ-XFMPKHEZSA-N	284.359	2.655	0	50	CFAA	
CN(C(=O)CCc1ccoc1)c1nc2ccccc2n1C	183703109	HSSVXXYMNXFFFI-UHFFFAOYSA-N	283.331	2.762	0	50	CFAA	
Cc1cc(C(=O)O)nc(-c2cccc(-c3ccnn3C)c2)n1	534666958	NNOGLUMIFGFIHH-UHFFFAOYSA-N	294.314	2.551	0	50	CFAA	
COc1ccc2cc(-c3ccnn3C)ccc2c1CC(=O)O	534660371	PVTXPKYAUDOMEX-UHFFFAOYSA-N	296.326	2.876	0	50	CFAA	
Cc1cccc(-c2cnc(N3CCC[C@@H](O)C3)nc2)c1C	629758681	BXCRSHZHMSHTOZ-OAHLLOKOSA-N	283.375	2.722	0	50	CFAA	
COC(=O)Cc1cc(Cl)nc2cc(F)cc(F)c12	675081480	DNIYSHGOSFZCSG-UHFFFAOYSA-N	271.650	2.882	0	50	CFAA	
Cc1n[nH]c(C(=O)N(Cc2ccco2)C(C)C)c1C	271073592	YXNYDNAODNZPEH-UHFFFAOYSA-N	261.325	2.670	0	50	CFAA	
O=C(Nc1cccc(-c2noc([C@@H]3CCCO3)n2)c1)C1CC1	1875252823	OCJLPSOGKNLNOP-ZDUSSCGKSA-N	299.330	2.937	0	50	CFAA	
C[C@@H]1CCCCN1CCCCN=c1[nH]cnc2cccnc12	1875293921	HVARVXFCDPEOMH-CQSZACIVSA-N	299.422	2.513	0	50	CFAA	
Cn1c(=NCc2ccc3c(n2)CCC3)[nH]c2c(F)cccc21	1875287997	JHMBJMUKJRYVMW-UHFFFAOYSA-N	296.349	2.630	0	50	CFAA	
CCN(C)C(=O)CNc1cc(C)nc2ccc(F)cc12	302429877	KQHJOXMNBIDNTD-UHFFFAOYSA-N	275.327	2.573	0	50	CFAA	
O=S(=O)(N[C@@H]1CC[C@H]2CCCC[C@@H]2C1)c1ccco1	408444635	ULTHCOVCRYVQDG-JHJVBQTASA-N	283.393	2.917	0	50	CFAA	
CO[C@@H](C)CS(=O)(=O)N(C)[C@@H](c1ccccc1)C(C)C	225428194	LEUCQSFXCFFORY-DZGCQCFKSA-N	299.436	2.680	0	50	CFAA	
CC[C@H](C)CC(=O)N1CCC(CN2CCCCC2=O)CC1	191874575	FUNPUNHXFKAORT-AWEZNQCLSA-N	294.439	2.674	0	50	CFAA	
Cc1ccnc(NC(=O)CCCc2cccs2)n1	194402245	SIVVCBGJGBTHCA-UHFFFAOYSA-N	261.350	2.808	0	50	CFAA	
CC(C)(CC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1	195541350	FBEMDBQASAMVGH-ZDUSSCGKSA-N	289.375	2.678	0	50	CFAA	
CCOCCC(=O)Nc1c(-c2ccccc2)c(C)nn1C	1506415506	CWZABBLVAVEGCR-UHFFFAOYSA-N	287.363	2.761	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC3(CCCCC3)C2)nn1	334823527	IWBIJWRAZPXUBP-UHFFFAOYSA-N	273.380	2.972	0	50	CFAA	
CCCn1nccc1C=Cc1nc(C(=O)O)c(C)s1	1857530700	OCBNQYKGGMNQIN-UHFFFAOYSA-N	277.349	2.927	0	50	CFAA	
CCn1cc(CNc2nc(C)ncc2Cl)c(C)n1	1772705749	WEBJJCFZTQEDSZ-UHFFFAOYSA-N	265.748	2.575	0	50	CFAA	
C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCCCC1	5014217	JDSHDPXJSYUYKA-KGLIPLIRSA-N	260.381	2.738	0	50	CFAA	
Clc1ccccc1C[C@H]1CN(c2cnccn2)CCO1	15072026	BSLDWDUBVKKQIX-ZDUSSCGKSA-N	289.766	2.578	0	50	CFAA	
CCN(CC)S(=O)(=O)Cc1cccc(Cl)c1	16578114	STYYKKNEBXLNDP-UHFFFAOYSA-N	261.774	2.512	0	50	CFAA	
Cc1occc1-c1nc(-c2cccc(CO)c2)no1	19939725	IEVHDYDYAWSCBF-UHFFFAOYSA-N	256.261	2.797	0	50	CFAA	
Cc1nc(CC(=O)Nc2noc3ccc(F)cc23)cs1	1875244641	XLDWWZDGIMEZFR-UHFFFAOYSA-N	291.307	2.913	0	50	CFAA	
O=C(C[C@H]1OCCc2ccccc21)NCc1cccc(O)c1	115385224	ONVOPHQEDCZRPI-QGZVFWFLSA-N	297.354	2.713	0	50	CFAA	
O=C(CC1CCOCC1)Nc1cnc(-c2ccccc2)nc1	117126313	ARLUJSZULVVYRX-UHFFFAOYSA-N	297.358	2.899	0	50	CFAA	
CCc1nnc([C@H](C)N2CCO[C@H](C3CCCCC3)C2)o1	329697132	YDJMJYNIBLIAOE-JSGCOSHPSA-N	293.411	2.974	0	50	CFAA	
CCCc1ccc(CN2C[C@@H]3CC[C@H]2CN(C)C3)o1	248123075	KRWKYVMGRSQWEH-KGLIPLIRSA-N	262.397	2.758	0	50	CFAA	
C[C@@H]1NCC[C@@H](C)[C@H]1NC(=O)c1cc2ccccc2o1	261686637	HGEWMQIJZBDPSR-JRPNMDOOSA-N	272.348	2.549	0	50	CFAA	
Clc1cccc(N2CCN([C@@H]3CCSC3)CC2)c1	55292638	KQULOXWVNAHTMB-CQSZACIVSA-N	282.840	2.968	0	50	CFAA	
Cc1ccccc1CCCn1nnc(=Nc2ccccc2)[nH]1	2325822793	PLUBBUFFVSKOGC-UHFFFAOYSA-N	293.374	2.780	0	50	CFAA	
Nc1ccc(Cl)cc1C(=O)NC1CCCCC1	20155235	ZSPXGUTYXZOOFB-UHFFFAOYSA-N	252.745	2.985	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)c2ccc(OC(C)=O)cc2)cc1	60128	AKYQJYBGYJXEJX-UHFFFAOYSA-N	298.294	2.768	0	50	CFAA	biogenic
Cc1cc(C)n(C[C@H](O)COc2ccc(Cl)cc2)n1	177579	MEYUMIPEDPRSSE-ZDUSSCGKSA-N	280.755	2.593	0	50	CFAA	
COc1ccc(C(C)C)cc1S(=O)(=O)n1cnc(C)c1	384735	VFKVEMROAOHVEM-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
CCN(CC)c1ccc(NC(=O)[C@H]2CCCO2)cc1	473765	FFRBJWDTSWNIKZ-CQSZACIVSA-N	262.353	2.650	0	50	CFAA	
Cc1cc(C)cc(C(=O)NC(=S)Nc2nccs2)c1	588400	NVXINTOBKXVZMP-UHFFFAOYSA-N	291.401	2.887	0	50	CFAA	
COc1cc(C(=O)Nc2nc3cccc(C)c3[nH]2)ccn1	2356140120	VBWTZJLLEDFBRL-UHFFFAOYSA-N	282.303	2.527	0	50	CFAA	
CC(C)(c1ccc(C(=O)O)o1)c1ccc(C(=O)O)o1	2519613	IOSNFKXOLSUAFV-UHFFFAOYSA-N	264.233	2.595	0	50	CFAA	
COCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	4784877	SZBOFGHOFKVITR-MRVPVSSYSA-N	292.162	2.523	0	50	CFAA	
CCc1c(C)nc(Nc2nc(C)c3ccccc3n2)[nH]c1=O	4808341	XSEQCZKLNFCDQA-UHFFFAOYSA-N	295.346	2.636	0	50	CFAA	
Brc1ccccc1-c1nn2cnnc2s1	4867909	OGZCBYBHDAQDQW-UHFFFAOYSA-N	281.138	2.615	0	50	CFAA	
CCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1cccnc1	113902198	YXGAEDACCPBUKI-CQSZACIVSA-N	291.395	2.695	0	50	CFAA	
Clc1cccc(-c2noc(CCc3cn[nH]c3)n2)c1	20211457	PLYUQEIOWGOFLW-UHFFFAOYSA-N	274.711	2.898	0	50	CFAA	
CCOC(=O)c1sc(NC2CC2)nc1C(F)(F)F	4294239	YXMGLTSCVAQYJX-UHFFFAOYSA-N	280.271	2.913	0	50	CFAA	
CC(C)=CC(=O)NCC[C@@H]1CCCN(Cc2ccco2)C1	67562973	HOONCNTYGHBPHH-HNNXBMFYSA-N	290.407	2.964	0	50	CFAA	
Cc1cccc(C(C)(C)C)c1OCCCNCCN	20118182	UGZWUVMLZBODGG-UHFFFAOYSA-N	264.413	2.610	0	50	CFAA	
Cc1ccnc(-c2noc(C(=O)Nc3ccccc3)n2)c1	350639805	YOXKKGUCEYMMBX-UHFFFAOYSA-N	280.287	2.692	0	50	CFAA	
CO[C@@H]1CCN(C(=O)CO[C@@H]2CCC[C@@H](C)C2)[C@H](C)C1	252536668	JDBDFAXIRXLVEW-KBUPBQIOSA-N	283.412	2.608	0	50	CFAA	
Cc1cc(NC(N)=S)c(F)cc1Br	67800255	HGWJJZJPIVCHOA-UHFFFAOYSA-N	263.135	2.552	0	50	CFAA	
O=C(CC(=O)OCc1ccccc1)OCc1ccccc1	2504430	RYFCSKVXWRJEOB-UHFFFAOYSA-N	284.311	2.863	0	50	CFAA	biogenic
COC(=O)[C@@H](C)N[C@@H]1CCC[C@@H](c2ncccc2C)C1	253431860	VBFAGTQNOLOIDV-MGPQQGTHSA-N	276.380	2.567	0	50	CFAA	
Cc1cccn2cc(CNC(=O)c3cccn3C3CC3)nc12	181657867	ASCOPQYOVQCIIY-UHFFFAOYSA-N	294.358	2.709	0	50	CFAA	
FC(F)c1ccnc(N2CCOC[C@H](C3CCC3)C2)n1	488735966	OUYSOZKDSCREKZ-LLVKDONJSA-N	283.322	2.667	0	50	CFAA	
O[C@@H](c1ccccc1)c1cccc(Br)n1	35323334	IDLSUQMYDRYHFS-LBPRGKRZSA-N	264.122	2.926	0	50	CFAA	
Cc1c(C(=O)N2CC3(CCCCC3)[C@@H]2C(C)C)nnn1C	333731500	JYLLQKIQZKNKBQ-AWEZNQCLSA-N	290.411	2.554	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)[C@H]2CCCN(C)C2)c(C)c1	71376016	ADQVPTVCHMSGJQ-GJZGRUSLSA-N	274.408	2.822	0	50	CFAA	
CCn1ccnc1[C@@H](C)NC(=O)N1CC(C)(C)[C@H]1C1CC1	334094490	QKJSDNQNHIAJPC-DGCLKSJQSA-N	290.411	2.794	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](O)CN2c2ccc(F)cn2)c1	285188823	VXTUOZSYSCBMAM-ZFWWWQNUSA-N	288.322	2.542	0	50	CFAA	
Cc1ccc2c(c1)OCCN2C(=O)c1cccc(C(=O)O)c1	237855304	SCVRTLKFZYKMOJ-UHFFFAOYSA-N	297.310	2.732	0	50	CFAA	
Cc1cnc(CC[C@H]2COc3ccccc3O2)nc1N(C)C	219465911	OKUCLMDKFMDURO-ZDUSSCGKSA-N	299.374	2.624	0	50	CFAA	
Cc1ccc(C(=O)c2cnn(-c3ccccc3)c2N)cc1	44672022	VBNHNASSOYAUES-UHFFFAOYSA-N	277.327	2.994	0	50	CFAA	
c1coc(CCn2ccnc2-c2cccc3nonc23)c1	71711921	PGPHHVGBMHFGOM-UHFFFAOYSA-N	280.287	2.922	0	50	CFAA	
CN(Cc1cc2ccccc2o1)C(=O)NCC1(C)COC1	175507764	CCVDXJBEPDCGIK-UHFFFAOYSA-N	288.347	2.611	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCN1C(=O)CC[C@H]1CCOC1	177528015	GHDVJZRBNTXNDX-HOCLYGCPSA-N	290.407	2.895	0	50	CFAA	
Cc1ccc(NCc2n[nH]cc2C)c(CN(C)C)c1	289660889	YXAGIDNELVEYLS-UHFFFAOYSA-N	258.369	2.700	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H]2CCCOC2)[C@@H]1c1ccccc1	227254672	NBPUECQBMORLHI-SNPRPXQTSA-N	259.349	2.633	0	50	CFAA	
CSCCCNCc1cc(=O)c2cc(C)ccc2[nH]1	92045596	SFUKGLVIRMIKDL-UHFFFAOYSA-N	276.405	2.679	0	50	CFAA	
COc1ccc2ccc(C(=O)N3CCOC[C@@H]3C)cc2c1	335290948	ZRSNNSPTQIMDBE-LBPRGKRZSA-N	285.343	2.709	0	50	CFAA	
Cc1cnc(C)c(C[C@@H]2COc3ccccc3C2)n1	91526636	PHEYPOZSPBNXIJ-CYBMUJFWSA-N	254.333	2.887	0	50	CFAA	
COc1cncc(-c2ccc3nc([C@@H](C)O)[nH]c3c2)c1	96142011	XWXXTYIMPDNTFE-SECBINFHSA-N	269.304	2.687	0	50	CFAA	
Brc1ccnc(OCc2ccncc2)c1	255190437	XFBRKVCDNMYRQE-UHFFFAOYSA-N	265.110	2.818	0	50	CFAA	
Cc1ccc2nc(CN(Cc3cnn(C)c3)C3CC3)cn2c1	252495495	ORUCWJWEXGWTSZ-UHFFFAOYSA-N	295.390	2.541	0	50	CFAA	
COc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CO)cc1	252481391	CKJNBFHVKVYIDL-IEBWSBKVSA-N	297.398	2.903	0	50	CFAA	
CN(C/C=C/c1ccccc1)C(=O)[C@@H]1CCC[C@H](N)C1	534653028	AKDSONYFFHQVGC-GRLYAWNKSA-N	272.392	2.676	0	50	CFAA	
CCCC[C@@H](NC(=O)COC(C)C)c1cccnc1	299785300	XFXJINSRQUDTDF-CQSZACIVSA-N	264.369	2.854	0	50	CFAA	
C[C@@H](Cn1cccn1)C(=O)NCCC1=CCCCC1	827627995	IDVNJNCYDOLKBK-ZDUSSCGKSA-N	261.369	2.526	0	50	CFAA	
Cc1cc(C)c2c(c1)[C@@H](NCc1nonc1C)CCCO2	872136819	PEMVRZPJAVRAPQ-AWEZNQCLSA-N	287.363	2.998	0	50	CFAA	
C[C@@H](O)c1nc(-c2cccc(CN3CCCCC3)c2)no1	1875276356	NOPHHFCURVWTLO-GFCCVEGCSA-N	287.363	2.776	0	50	CFAA	
CCNC(=O)N1CCCc2cc(OC(F)F)ccc21	1875253443	ZUVUFVASICLEKG-UHFFFAOYSA-N	270.279	2.770	0	50	CFAA	
OCc1ccc(-c2ccc3ccc(O)nc3c2)cc1CO	1875344717	JTHSZCPQTXCWRH-UHFFFAOYSA-N	281.311	2.592	0	50	CFAA	
CC[C@H](SC)c1nc(-c2cc(C)nc(N)c2)no1	952876840	ZCBVLNWZEBOGPM-VIFPVBQESA-N	264.354	2.836	0	50	CFAA	
CCN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1F	952975878	KHIXISRTKGVCJE-LBPRGKRZSA-N	284.762	2.580	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CC=C[C@H]2CC)s1	952971268	JGUSUBGTSOREFI-SNVBAGLBSA-N	271.407	2.650	0	50	CFAA	
CCc1nc(C(=O)Nc2ccnc(C3(C)CC3)n2)c(C)o1	890255287	QLAMMAAKLVGYFS-UHFFFAOYSA-N	286.335	2.639	0	50	CFAA	
C[C@H]1COc2ccccc2CN1Cc1cccnc1	272918912	ILNIQBYJXGBXHA-ZDUSSCGKSA-N	254.333	2.865	0	50	CFAA	
Cc1cc(C)c(CNC(=O)NC[C@@H]2CC[C@H](O)C2)c(C)c1	170608185	WNRUMXXRYIUOGU-CABCVRRESA-N	290.407	2.572	0	50	CFAA	
c1cncc(-c2ncc(CN[C@@H]3C[C@H]4CC[C@H]3O4)s2)c1	225471838	BFPJYUCRDKHIJS-MRVWCRGKSA-N	287.388	2.615	0	50	CFAA	
Cc1cc(NC(=O)Nc2nc3c(s2)CCCC3)[nH]n1	192201214	FWARRZZGAPOKLM-UHFFFAOYSA-N	277.353	2.697	0	50	CFAA	
O=C(N[C@H]1C[C@H]1c1ccc(F)cc1F)c1ccc[nH]1	584906885	FEKCTMQZPJGMRZ-GWCFXTLKSA-N	262.259	2.579	0	50	CFAA	
C[C@@H]1CC(=O)CC[C@@H]1C(=O)OCc1cccc2c[nH]nc12	763016046	WUWTVRVVCBOETR-YGRLFVJLSA-N	286.331	2.611	0	50	CFAA	
CCc1nc(C)c(C(=O)N(C)Cc2ncccc2C)o1	1506398379	YZAPZODXJDBKMZ-UHFFFAOYSA-N	273.336	2.521	0	50	CFAA	
CCc1ccc(OCc2nnc(S)n2CC)cc1	6519691	ITBHNGPSDUFBRH-UHFFFAOYSA-N	263.366	2.728	0	50	CFAA	in-vitro
OCC1(CN[C@H]2CCCC2=C2CCCC2)CCOCC1	1615001027	JPQXEMDDKQCTSF-INIZCTEOSA-N	279.424	2.788	0	50	CFAA	
CCc1ccc(CN(C)C2CCSCC2)nc1	215750898	RVQZNGSEECJRPJ-UHFFFAOYSA-N	250.411	2.971	0	50	CFAA	
Brc1cccc(OCCCCn2cncn2)c1	5013330	AQTJFAWOGRLEKW-UHFFFAOYSA-N	296.168	2.900	0	50	CFAA	
CN(C)c1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1	12513726	DZHPHOFITPYPMO-UHFFFAOYSA-N	265.316	2.656	0	50	CFAA	
CCc1ccc2oc(=O)cc(Cn3ccnc3)c2c1	12663493	GERVDHZPPKWVMK-UHFFFAOYSA-N	254.289	2.600	0	50	CFAA	biogenic
Cc1cnnc(N2CCO[C@@H](c3ccc(F)cc3)C2)c1C	1857673551	UNRKOGKUOCRRBW-OAHLLOKOSA-N	287.338	2.810	0	50	CFAA	
CCCn1c(CCCNC(C)=O)nc2ccccc21	2601778	GHRTWESTOBKFEM-UHFFFAOYSA-N	259.353	2.515	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@H]1CO)c1cc2ccccc2o1	125051194	BVHYWVCZGQUDJO-AAEUAGOBSA-N	273.332	2.520	0	50	CFAA	
O=C(NC1CCC2(CC1)CC2)N[C@@H]1CC12CCOCC2	333045944	AWVCMLMYGOSLBJ-CYBMUJFWSA-N	278.396	2.578	0	50	CFAA	
CC1(C)C[C@H](Sc2n[nH]c(-c3cccnc3)n2)CO1	657245125	VBFFFPLAYPHWCO-JTQLQIEISA-N	276.365	2.526	0	50	CFAA	
CCc1ccc(CNC(=O)Cc2ccncc2C)cc1	252491874	LXYXUJUUASKNLC-UHFFFAOYSA-N	268.360	2.811	0	50	CFAA	
O=C1C[C@@H](CC(=O)NC2CC3(CCC3)C2)c2ccccc2N1	824102505	PPEMELZGCAQIAU-GFCCVEGCSA-N	298.386	2.951	0	50	CFAA	
CCOc1ccccc1NC(=O)CN1CCC[C@@H](C)C1	5960343	TWONGAUIMUMGFF-CYBMUJFWSA-N	276.380	2.756	0	50	CFAA	
CC(=O)c1ccc(Oc2nnnn2-c2ccccc2)cc1	1060516	BGABDNKKVGVDRX-UHFFFAOYSA-N	280.287	2.657	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2cccnc2)cc1Cl	4914066	WKYDNZKFRYRQAW-UHFFFAOYSA-N	298.751	2.544	0	50	CFAA	
Cc1nn(C(=O)c2ccccc2F)c(C)c1Cl	37169	LGPJDOCFLPQZPI-UHFFFAOYSA-N	252.676	2.981	0	50	CFAA	
Cc1cc(C)nc(Nc2ccc(N3CCOCC3)cc2)n1	150139	KLHRZPXTRWTDOT-UHFFFAOYSA-N	284.363	2.674	0	50	CFAA	aggregator
O=C1C[C@@](O)(C(F)(F)F)Oc2ccc(Cl)cc21	185392	XSIUPZCCHUQFKR-VIFPVBQESA-N	266.602	2.556	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccccc2C)C1	236551	IJNGKRXGASMSBI-HNNXBMFYSA-N	261.365	2.770	0	50	CFAA	
CCOc1ccc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc1	462824	HJXLXJZIDASZEA-VXGBXAGGSA-N	279.405	2.870	0	50	CFAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1cccnc1	579779	ZPNPBWPCKGPMMB-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
CCCN(CCC)C(=O)CC(=O)N(CCC)CCC	3268012	GXMHNVKZIWPXAP-UHFFFAOYSA-N	270.417	2.674	0	50	CFAA	
CCOc1ccccc1-c1nn2c(C)nnc2s1	4487569	RTDWIOQUTCNQJT-UHFFFAOYSA-N	260.322	2.560	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)Nc2ccc(C)cn2)[C@@H](C(=O)O)C1	6714946	FXHQIHBPOVUUHF-STQMWFEESA-N	288.347	2.776	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)Nc2nccs2)[C@H](C(=O)O)C1	6727024	DYZZNFOVUNRJNW-NXEZZACHSA-N	280.349	2.529	0	50	CFAA	
CC(C)(C)c1ccc(CCN2CCC[C@@H](C(N)=O)C2)cc1	225637204	QQWZLFKLVOFRJV-OAHLLOKOSA-N	288.435	2.724	0	50	CFAA	
C[C@@H](NC(=O)c1ccc2c(c1)OCO2)[C@H]1C[C@H]2CC[C@H]1C2	101706745	SFQKGCQPVVJJGO-OWTLIXCDSA-N	287.359	2.970	0	50	CFAA	
COCCc1nc(CC(C)C)nn1-c1ccc(OC)cc1	65532468	TYJIAJYQRCJOMM-UHFFFAOYSA-N	289.379	2.663	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cccc2c1CCC2=O	1506411684	JTVBGTLPEAPCFZ-UHFFFAOYSA-N	284.315	2.927	0	50	CFAA	
CNc1ccnc(N(C)Cc2ccc3ccccc3n2)n1	65394519	FSUWSDQUQPCCSL-UHFFFAOYSA-N	279.347	2.703	0	50	CFAA	
Cn1ccc(-c2nc(C(C)(C)C3CCC3)no2)cc1=O	333273123	WKPGRKSMXCXXIU-UHFFFAOYSA-N	273.336	2.513	0	50	CFAA	
CSCCCNC(=O)NC[C@@H]1[C@H]2Cc3ccccc3[C@H]21	229959054	DKNVQFCZTFJKSN-RBSFLKMASA-N	290.432	2.625	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)C(=O)Cc1cc(C)no1	67842488	RWRXNFHOAKHCEH-AWEZNQCLSA-N	273.336	2.530	0	50	CFAA	
C[C@H](NC(=O)NCC1(C2CC2)CC1)c1cccc(O)c1	126580195	GHDOMPULAKFUJG-NSHDSACASA-N	274.364	2.943	0	50	CFAA	
Cc1ccc2c(c1)NC(=O)CN=C2c1ccccc1	170618996	FMKLCTMNSCESOP-UHFFFAOYSA-N	250.301	2.785	0	50	CFAA	
Cc1cc(C)c(C(=O)c2ccc(C(N)=O)cc2)c(C)c1	434643	GDOKPCYOMUUUDD-UHFFFAOYSA-N	267.328	2.942	0	50	CFAA	
CS(=O)(=O)Oc1ccc2c(c1)Cc1ccccc1-2	71772736	IFNMFHUZODCASH-UHFFFAOYSA-N	260.314	2.596	0	50	CFAA	
Cc1ccc(C(N)=O)c(-c2ccc([C@@H](C)N(C)C)cc2)n1	32558259	WETCGCCMAMMMKB-GFCCVEGCSA-N	283.375	2.779	0	50	CFAA	
CCN(C(=O)c1coc2ccccc12)[C@@H]1CCOC1	336400986	LLJJJCPLCCPUAX-LLVKDONJSA-N	259.305	2.684	0	50	CFAA	
Cc1ccccc1Cc1noc(CCOCC(F)F)n1	242047969	VRQLTNWPKRUXTN-UHFFFAOYSA-N	282.290	2.793	0	50	CFAA	
CCCCCNC(=O)c1cc(C(C)C)nn1CC	73892742	GVMXCDMDOOLNOI-UHFFFAOYSA-N	251.374	2.946	0	50	CFAA	
CC(C)Oc1ccc(NC(=O)[C@@H]2CC[C@@H](O)C2)c(F)c1	339258875	TXJWOIBJFOGLNC-GHMZBOCLSA-N	281.327	2.712	0	50	CFAA	
CCN(CCn1cccn1)Cc1nc2c(s1)CCCC2	215406961	LJKPHTFRBSJTKU-UHFFFAOYSA-N	290.436	2.741	0	50	CFAA	
Cn1ccnc1-c1nccn1-c1cccc(-c2cnc[nH]2)c1	82114968	IAVJNNAMLHRXGW-UHFFFAOYSA-N	290.330	2.663	0	50	CFAA	
CN(CCSc1ccccc1)C(=O)C[C@@H]1CCOC1	426582776	HNTIIWRDOCMZET-ZDUSSCGKSA-N	279.405	2.664	0	50	CFAA	
CCOC(=O)[C@@H](C1CCCCC1)N1CCCCC1	96026396	QEUVJRIXPXLCIB-CQSZACIVSA-N	253.386	2.984	0	50	CFAA	
CCc1ncc(C(=O)N2CC[C@H](c3ccccc3F)C2)cn1	95354373	OZZAHJMPSCBTGL-LBPRGKRZSA-N	299.349	2.808	0	50	CFAA	
Cc1nc(CN2C[C@@H](Cc3ccccc3)CC2=O)co1	95517773	UDBVMOXJAABIMQ-AWEZNQCLSA-N	270.332	2.574	0	50	CFAA	
CC(C)=CC[C@@]1(C(=O)O)CCCN(c2ccnc(C)n2)C1	92065084	XIUGDUFOEISLMT-INIZCTEOSA-N	289.379	2.813	0	50	CFAA	
c1ccc2oc(-c3nc([C@H]4CCOC4)no3)cc2c1	96148437	JHTSISISKUPVQH-JTQLQIEISA-N	256.261	2.987	0	50	CFAA	
CCOc1ccccc1C(=O)N1CCO[C@H]2CCCC[C@H]21	298716497	LBNSYGMQXHKLCN-ZBFHGGJFSA-N	289.375	2.869	0	50	CFAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)NC[C@H]1CCCO1	244873022	WISFRIDYTVFVSD-KKZNHRDASA-N	292.206	2.873	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCSC[C@H]1c1nccs1	184156508	XWWKKPHTWGVZRM-NSHDSACASA-N	293.417	2.710	0	50	CFAA	
CCCc1nc(CNC(=O)[C@]2(C)CCCCO2)cs1	534673749	OURJGXQNFUAOBQ-AWEZNQCLSA-N	282.409	2.671	0	50	CFAA	
CCCCOCC(=O)N[C@@H](C)c1nc(C)sc1C	299772431	XKWCTAWLZAVSJQ-VIFPVBQESA-N	270.398	2.754	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2Cc2nnc(C)s2)no1	299796341	QTVIAPJAVZJHBX-LBPRGKRZSA-N	278.381	2.870	0	50	CFAA	
Cc1ccc(-n2ncnc2C[C@H]2CCCCN2C)cc1	670439309	SRELJGORUIKMCB-OAHLLOKOSA-N	270.380	2.603	0	50	CFAA	
Cc1nc2ccc(CC(=O)N3C[C@H]4CC[C@H](C4)C3)cc2[nH]1	670451058	DRAMMDWKUJXDCF-OKILXGFUSA-N	283.375	2.672	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)/C=C/CNC(=O)OC(C)(C)C)C1	1875337799	GBVFQCMEZWIKNP-VNTREEHLSA-N	296.411	2.572	0	50	CFAA	
C=CC(=O)N(C)[C@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1	1875376527	ZVDLJPILVWVVEV-JTQLQIEISA-N	290.313	2.948	0	50	CFAA	
Cc1nc(C)c(C)c(NC[C@](C)(O)c2cccc(F)c2)n1	895744771	HUYVCMDBEQPMHX-INIZCTEOSA-N	289.354	2.861	0	50	CFAA	
O=C1CCCCN1Cn1cc(-c2ccccc2)cn1	170593653	VTCOAGIJCPEPSR-UHFFFAOYSA-N	255.321	2.520	0	50	CFAA	
O=C(O)[C@@H]1CCC(=O)N(Cc2ccoc2)[C@H]1c1ccccc1	584906729	QBYQDCQYPDDJAR-ZBFHGGJFSA-N	299.326	2.844	0	50	CFAA	
COc1ccc(CC2CCN(c3ncccn3)CC2)cc1	301128207	PRHVYUUHKWZHCI-UHFFFAOYSA-N	283.375	2.944	0	50	CFAA	
CCc1cc2c(NC3(CO)CCCC3)ncnc2s1	301587204	RRZMCEKEQXWECU-UHFFFAOYSA-N	277.393	2.971	0	50	CFAA	
Cc1sc2ncnc(NCCc3ccnn3C)c2c1C	95368250	PWHQZEUXGLAQHA-UHFFFAOYSA-N	287.392	2.696	0	50	CFAA	
Cc1cccc(Cn2ncc(C)c2NC(=O)c2ccno2)c1	1506399162	KUAUPEDRQMOBJP-UHFFFAOYSA-N	296.330	2.789	0	50	CFAA	
CC(C)c1noc([C@@H]2CCCN2c2noc(C3CC3)n2)n1	1529154324	KMTNWJXAPWCYQR-JTQLQIEISA-N	289.339	2.795	0	50	CFAA	
CC[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)cc1	410144	RJHOHJDVJVDNJO-ONEGZZNKSA-N	254.309	2.893	0	50	CFAA	
O=C(CSc1cccc2cccnc12)N1CCCC1	617459	RQGNWRSISVFFMW-UHFFFAOYSA-N	272.373	2.949	0	50	CFAA	
CC(=O)NCCCN[C@H]1C=C[C@](C)(c2ccccc2)CC1	1615055447	BRQJRERROLXIAA-ROUUACIJSA-N	286.419	2.779	0	50	CFAA	
CCc1ncoc1C(=O)N(C)CCc1ccccc1C	1615589525	DBRXYTNXQDODMN-UHFFFAOYSA-N	272.348	2.860	0	50	CFAA	
Clc1cc(Cl)cc(-c2cnc3nonc3n2)c1	1848443999	BFIRQOKAWAEGNA-UHFFFAOYSA-N	267.075	2.987	0	50	CFAA	
CC(C)N1C[C@@H](CN2CCC3(CCCC3)C2)CCC1=O	1775983410	LRWXKADUTQWSEO-OAHLLOKOSA-N	278.440	2.900	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)Cn1ccc3ccccc31)C2	1772815069	CVMRTVYVGXLRNQ-CJNGLKHVSA-N	254.333	2.510	0	50	CFAA	
CCN(CC)C(=O)c1cccc(NC(=O)C2CC2)c1	12404254	PGGHEEFXTUPEKK-UHFFFAOYSA-N	260.337	2.517	0	50	CFAA	
CC(C)NC(=O)c1coc(COc2cccc(F)c2F)n1	12471128	NTJQBVIWIBZZFP-UHFFFAOYSA-N	296.273	2.670	0	50	CFAA	
Nc1nc2n(n1)[C@H](c1ccco1)C[C@@H](c1ccc(F)cc1)N2	13132032	MURWDTJGOWEUNM-RYUDHWBXSA-N	299.309	2.739	0	50	CFAA	
Cc1nc(CN(C)C[C@H]2CCN(c3ccccc3)C2)cn1C	1857678760	QYCSYMBMYDFPQP-MRXNPFEDSA-N	298.434	2.687	0	50	CFAA	
COc1cc(-c2nccn2-c2cc(F)ccc2CO)ccn1	1857687109	KXEFRPYJVRGSCV-UHFFFAOYSA-N	299.305	2.574	0	50	CFAA	
Cc1cc(NC(=O)NC2C[C@H]3C[C@@H]3C2)cn2ccnc12	333378819	KEGMQXOVRGZZGE-GHMZBOCLSA-N	270.336	2.563	0	50	CFAA	
CCOC(=O)c1c(N)sc2c1CC(C)(C)NC2(C)C	60293	HMDPWCUQODNEGV-UHFFFAOYSA-N	282.409	2.666	0	50	CFAA	in-vitro
COC(=O)c1ccccc1NC(=O)CCOc1ccccc1	132980	IMROBIVZIOAOJT-UHFFFAOYSA-N	299.326	2.881	0	50	CFAA	
CNCc1cccc(NC(=O)[C@H]2COc3ccccc3C2)c1	237278778	NDKAWDFVLAXWLF-OAHLLOKOSA-N	296.370	2.596	0	50	CFAA	
Cc1n[nH]cc1CN1CCO[C@H](c2ccc(Cl)cc2)C1	155266812	GVYJDPHWXPZUKT-HNNXBMFYSA-N	291.782	2.945	0	50	CFAA	
C[C@@H]1CC[C@@H](CCC(=O)Nc2ccc(C(=O)O)cc2F)O1	261959231	RORMYUHJUAMGSJ-KOLCDFICSA-N	295.310	2.810	0	50	CFAA	
COc1ncc(-c2ccc(=O)n(CC3CC3)c2)cc1C	904831970	TVQNWBRFTNIPLF-UHFFFAOYSA-N	270.332	2.637	0	50	CFAA	
ClC1(Cl)C[C@@H]1CN1CCC[C@H](c2cc[nH]n2)C1	916740321	SCAZFEZEICKVIF-VHSXEESVSA-N	274.195	2.783	0	50	CFAA	
CCC(=CC(=O)N1C[C@@H](N)CC[C@H]1C(F)(F)F)CC	857560664	GREKMFPQNYJTBK-QWRGUYRKSA-N	278.318	2.613	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(F)(F)C(=O)C2	1857779674	XTCNQFVKNQDJIT-IUCAKERBSA-N	275.295	2.753	0	50	CFAA	
O=S(=O)(c1ccccc1N1CCCCC1)C(F)(F)F	463819	ZWZVMMNAYGOPIQ-UHFFFAOYSA-N	293.310	2.970	0	50	CFAA	
CCc1oc2ccccc2c1/C=C/C(=O)N1CC[C@H](N)C1	237080569	CIXNZFVTIDTMET-GUOLPTJISA-N	284.359	2.568	0	50	CFAA	
O=C(NCCc1ccc(-n2cccn2)cc1)N1CCCCC1	2325728616	ZJGSNNXEKVBBTI-UHFFFAOYSA-N	298.390	2.610	0	50	CFAA	
CCCOCc1ccccc1CN[C@@H](C)c1ncnn1C	2325773698	STRRIORHRUIZTR-ZDUSSCGKSA-N	288.395	2.593	0	50	CFAA	
O=C(c1c(O)cccc1F)N(Cc1cccnc1)C1CC1	119242728	IWYRXEBVNOXXJR-UHFFFAOYSA-N	286.306	2.731	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1	31006	LPCQQMAWACEDGS-GFCCVEGCSA-N	295.766	2.755	0	50	CFAA	
COc1ccc(CC(=O)O[C@H](C)CN2CCCCC2)cc1	250434	VQXJELAYBFYCMM-CQSZACIVSA-N	291.391	2.655	0	50	CFAA	
O=C(O)c1ccccc1[C@@H]1OC(=O)c2ccccc21	397539	UBTNYTYIXDTYQT-ZDUSSCGKSA-N	254.241	2.645	0	50	CFAA	
Cc1ccc(C)c(NC(=O)c2cccc(-n3cnnn3)c2)c1	418357	ANUPJPKQGUEHPF-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)no2)cc1	815072	DHRQQACPFOAVQV-CYBMUJFWSA-N	286.331	2.559	0	50	CFAA	
COCCSc1ccccc1C(=O)NCc1ccco1	2153604	HUIQTTDZNBLRIC-UHFFFAOYSA-N	291.372	2.948	0	50	CFAA	
c1ccc(C[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN23)cc1	2356145827	JZBLWFOSRTYRBL-OWSLCNJRSA-N	270.420	2.692	0	50	CFAA	
COc1ccc(OCCn2c(=O)oc3ccc(C)cc32)cc1	4393297	YMHQYMSXQSOVTA-UHFFFAOYSA-N	299.326	2.991	0	50	CFAA	
CCc1ccc(O[C@@H](C)C(=O)Nc2cc(C)on2)cc1	6709595	QNYVRYHNCKHUJG-NSHDSACASA-N	274.320	2.951	0	50	CFAA	
COC(=O)c1cccc(NC(=O)Cc2ccccc2C)c1	6731035	JGYAXSSOIGDWNW-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
CC(=O)Nc1ccc(NC(=O)c2c(C)noc2C)cc1	7598303	AHRPSIZOKGGCCU-UHFFFAOYSA-N	273.292	2.502	0	50	CFAA	
Cc1nn([C@H](C)CC(=O)Nc2cccnc2)c(C)c1C	8714328	MGMAXBUHVGQXST-SNVBAGLBSA-N	272.352	2.793	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](C)Cn2nc(C)nc2C)c(C)c1	8714411	RVSMVIBGBKBITE-GFCCVEGCSA-N	286.379	2.787	0	50	CFAA	
CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1CC(=O)O	55325745	KYAIAELSBSJIJD-MRXNPFEDSA-N	272.348	2.808	0	50	CFAA	
Cc1nc2c(s1)[C@H](N[C@H]1CCCC[C@H]1CO)CCC2	248201439	YUVGCNFXSMGTCW-SGMGOOAPSA-N	280.437	2.970	0	50	CFAA	
Cc1nn2c(nnc3c(C)nccc32)c1-c1ccccc1	65362643	WGGYRYBAQVITJJ-UHFFFAOYSA-N	275.315	2.956	0	50	CFAA	
CCOC(=O)c1cncc(-c2ccc3c(c2)OCO3)c1	67432747	XXRLHDLYDRACBZ-UHFFFAOYSA-N	271.272	2.654	0	50	CFAA	
COC(=O)c1scc(-c2ccc(OC)c(OC)c2)c1N	67172776	CDWOSWSEVQAOSP-UHFFFAOYSA-N	293.344	2.801	0	50	CFAA	
CCN1C(=O)/C(=C2\C=CN(C)c3ccccc32)OC1=S	22015677	RJMPNVINVGMLHE-QBFSEMIESA-N	286.356	2.525	0	50	CFAA	
Cc1c(-c2cc(C(=O)O)ccc2Cl)cnn1C	235835252	LTSOJBVMQNHFMY-UHFFFAOYSA-N	250.685	2.747	0	50	CFAA	
CCc1nccn1CCCn1cc([C@H]2CC=CCC2)nn1	67847392	SAEUNFLWXZEHFR-AWEZNQCLSA-N	285.395	2.951	0	50	CFAA	
CCCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccccc1	2597306	KHXCQUSPYYEVLX-DZGCQCFKSA-N	275.348	2.851	0	50	CFAA	
FC(F)(c1nc(-c2cscn2)no1)C1CCOCC1	329660536	IGSNRDMMYVSGTE-UHFFFAOYSA-N	287.291	2.712	0	50	CFAA	
CCn1nc(C(C)C)cc1C(=O)N1CC(c2ccccn2)C1	72127092	SHMYPCMQJKAIKF-UHFFFAOYSA-N	298.390	2.661	0	50	CFAA	
CCc1cccnc1C(=O)N1c2ccccc2NC(=O)[C@@H]1C	367269542	GQHRYBWWQNMJEK-NSHDSACASA-N	295.342	2.631	0	50	CFAA	
COCCC(=O)N[C@H](c1ccncc1)c1ccccc1C	219290456	YPPQBAACCRVQGR-QGZVFWFLSA-N	284.359	2.632	0	50	CFAA	
CCc1cccc(OCCCN(C)C(=O)[C@@H]2CCOC2)c1	215670924	LZYPCTRRNYXNIO-OAHLLOKOSA-N	291.391	2.513	0	50	CFAA	
Cc1nc(C(=O)N[C@]2(C)CCCC[C@H]2C)c(C)o1	334761143	IUIOWLYGMDMLCN-YMTOWFKASA-N	250.342	2.990	0	50	CFAA	
COCc1ccc(NC(=O)Nc2cn(C)nc2C)cc1	241739110	RACIYJHMQHWDOQ-UHFFFAOYSA-N	274.324	2.519	0	50	CFAA	
CCC[C@@]1(CO)CCN(CCOc2cccc(C)c2)C1	288861415	PVOONUMUCSQYGO-QGZVFWFLSA-N	277.408	2.858	0	50	CFAA	
Cc1nnc2ccc(-c3noc([C@@H]4CCC(C)(C)O4)n3)cn12	289182123	WMHYXLUCYSBESM-NSHDSACASA-N	299.334	2.718	0	50	CFAA	
CCOc1ncccc1CNc1nc(C)nc2onc(C)c12	95385277	JFODDXCYIGCLSG-UHFFFAOYSA-N	299.334	2.640	0	50	CFAA	
CC(C)(C)c1nnc(NCCSc2ccccn2)o1	95371554	DQXHCVGNAVTLGJ-UHFFFAOYSA-N	278.381	2.966	0	50	CFAA	
Cc1nc([C@H](C)N(C)C(=O)c2ncoc2C)c(C)s1	91663421	ATXRNRUMQKALHA-ZETCQYMHSA-N	279.365	2.890	0	50	CFAA	
C[C@@H]1CCC[C@@H]1NC(=O)N[C@H]1CCO[C@]2(CCSC2)C1	332685991	IOSXZQBBEJPNCL-UKTARXLSSA-N	298.452	2.529	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	239025340	BLLCYGGCTHKPOH-OJFNHCPVSA-N	279.339	2.553	0	50	CFAA	
Cc1nc(CN2CCO[C@H](Cc3ccccc3)C2)cs1	181533307	WUUFGGJVHABCJX-MRXNPFEDSA-N	288.416	2.895	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H]3CCOC3(C)C)c2c1	295898718	CINWFHZFZQPUEO-CYBMUJFWSA-N	257.337	2.918	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N([C@H]2CC[C@H](O)CC2)C1	247832856	MAMNQXRJHBKVAE-JFIYKMOQSA-N	287.403	2.870	0	50	CFAA	
CC(C)c1nsc(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)n1	252477788	VNVJSKDVHXNSNB-OPRDCNLKSA-N	267.398	2.887	0	50	CFAA	
CO[C@@]1(C)CCCN(c2cc(OC(C)C)ncn2)CC1	298523774	CACHFNHQTRJITI-HNNXBMFYSA-N	279.384	2.659	0	50	CFAA	
CCCc1ccc(CN2CCCC[C@@H]2C(=O)O)o1	252502656	USLJHYRBKNUZCM-CYBMUJFWSA-N	251.326	2.671	0	50	CFAA	
NCc1c(F)ccc(Br)c1Br	263624427	QJAAHROBJSTJMX-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CON(C)C(=O)c1cc(Br)c(Cl)cc1F	382675885	QDECXHNWYGANDT-UHFFFAOYSA-N	296.523	2.875	0	50	CFAA	
Cc1nc2c(NCc3cnc(N(C)C)nc3)cccc2o1	585139158	WHMNVHHAIHIWGS-UHFFFAOYSA-N	283.335	2.604	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)c1cccc([C@@H]2CCOC2)c1	270467705	FNXAZZLSZGJQJN-CQSZACIVSA-N	285.347	2.783	0	50	CFAA	
Fc1ccccc1OC[C@@H]1CCCN(Cc2cc[nH]n2)C1	670456183	UVGSTTHOHYKQGB-CYBMUJFWSA-N	289.354	2.840	0	50	CFAA	
Cc1nnc(N2C[C@H]3C[C@H]3C2)cc1-c1ccccc1	1875299267	FWAMGJPPYCEKCZ-OKILXGFUSA-N	251.333	2.908	0	50	CFAA	
CN(C)c1ncc(CNc2ccc(C(F)(F)F)cn2)cn1	871000710	WRIGICLELKPLDI-UHFFFAOYSA-N	297.284	2.569	0	50	CFAA	
O=C(NCCOc1ccccc1)Nc1ccccc1	18177135	SGVAVGSZXLQKJV-UHFFFAOYSA-N	256.305	2.887	0	50	CFAA	
Cc1cc(=N[C@H]2C[C@H]3OCC[C@@H]23)c2ccccc2[nH]1	1565527820	WZVANSULPAXWLY-VBNZEHGJSA-N	254.333	2.554	0	50	CFAA	
Brc1ccccc1CNCC1CSC1	585136278	ZLNJTJZKRYJROM-UHFFFAOYSA-N	272.211	2.902	0	50	CFAA	
Cc1nn[nH]c1NC(=O)[C@@H]1C[C@H](C)CC(C)(C)C1	585131487	XHBHUIBKMUQYTL-WCBMZHEXSA-N	250.346	2.514	0	50	CFAA	
COC(=O)[C@@H](NCc1cnc2ccsc2c1)C(C)C	170089693	MKRFDRLPLKTJMA-ZDUSSCGKSA-N	278.377	2.584	0	50	CFAA	
CC[C@@H]1CCCCCN1C[C@@H](O)CCOC(C)C	221933886	VZECPGIGXOOZLN-CABCVRRESA-N	257.418	2.817	0	50	CFAA	
O=C(NCC[C@H]1CCCO1)c1coc2ccc(F)cc12	648725814	FZSMXHSFAPFMEP-LLVKDONJSA-N	277.295	2.871	0	50	CFAA	
COC(=O)c1n[nH]cc1NC(=O)c1cccc(C(C)C)c1	597534964	QYYIILXTAAGQOF-UHFFFAOYSA-N	287.319	2.572	0	50	CFAA	
CCCc1nc(C(=O)N[C@H](C(C)C)C2(CO)CCC2)co1	581736075	KVAWKDCMXQOTRJ-CQSZACIVSA-N	294.395	2.544	0	50	CFAA	
CC[C@H](Cn1ccnc1)NCc1ccc(Cl)o1	1506419406	BQFBAHAZAWHGIF-SNVBAGLBSA-N	253.733	2.698	0	50	CFAA	
CN(Cc1cscn1)Cc1ccc(C(=O)O)s1	109602113	SXJRJPHZQNMHMK-UHFFFAOYSA-N	268.363	2.535	0	50	CFAA	
Cc1nsc(N2CCC[C@H]2CCc2ccccn2)n1	1616030210	ADEDHRZXBGLEGE-ZDUSSCGKSA-N	274.393	2.843	0	50	CFAA	
CCC(=O)c1ccc(OC[C@H](O)CNC2CCCC2)cc1	5050878	QTLALZRQGOWUFL-OAHLLOKOSA-N	291.391	2.551	0	50	CFAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NC[C@@H]1CCCO1	12384085	WISFRIDYTVFVSD-IQJOONFLSA-N	292.206	2.873	0	50	CFAA	
O=C1C[C@@H](NC2CCCCC2)CN1CCc1ccccc1	15064936	CBPSEXNWOWVEKN-QGZVFWFLSA-N	286.419	2.752	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@]2(C)CCCO2)s1	152983842	LKUNEBNOIDCNJS-ZDUSSCGKSA-N	283.397	2.778	0	50	CFAA	
CCOc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1	402077	BVICRFJGNOHROJ-KBPBESRZSA-N	289.331	2.691	0	50	CFAA	
CC[C@@](C)(NC(=O)c1ccc(C(=O)O)cc1F)C1CC1	630313005	DHOGKXIWERUDSV-OAHLLOKOSA-N	279.311	2.832	0	50	CFAA	
Cc1cc(=O)c(C(=O)N2c3ccccc3CC[C@@H]2C)c[nH]1	235628149	TUYSBTPSWMPDKV-LBPRGKRZSA-N	282.343	2.665	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2[C@H]1C	334175611	BJTZHJTTYCRNIA-GFCCVEGCSA-N	269.348	2.672	0	50	CFAA	
CC1(NC(=O)c2cc3cc(F)ccc3o2)CCOCC1	130655063	DBYDALJTRAKMJU-UHFFFAOYSA-N	277.295	2.871	0	50	CFAA	
CCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1ccccc1F)C2	248005724	POUSOESHVMOWGM-KBPBESRZSA-N	290.382	2.772	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C	1174255	RBLUIHWDGVKNAM-UHFFFAOYSA-N	275.373	2.782	0	50	CFAA	
Cc1ccncc1CCNC(=O)c1cc2c(s1)CCC2	855392625	WIQICAOVQJXVDW-UHFFFAOYSA-N	286.400	2.913	0	50	CFAA	
O=C(C[C@H]1OCc2ccccc21)NCc1ccccc1	1124201768	MDIKFAUOSCQSRA-MRXNPFEDSA-N	267.328	2.964	0	50	CFAA	
Oc1ncccc1-c1nccn1Cc1ccsc1	2100539596	PJQVMCWSAKRDDC-UHFFFAOYSA-N	257.318	2.761	0	50	CFAA	
CO[C@H](C(=O)OCc1csc(Cl)n1)c1cccnc1	2325779576	PTOGLTURBUMFEY-JTQLQIEISA-N	298.751	2.622	0	50	CFAA	
Cc1cc(C(=O)N(C)c2cccc3c2CCCC3)ncn1	2325810656	WHOAMCRWTALEFP-UHFFFAOYSA-N	281.359	2.940	0	50	CFAA	
Cc1cc(C)cc(-n2nc(C)nc2[C@H]2C[C@](F)(CO)C2)c1	2325848180	BDFAWDOCVZJIAY-AKAXFMLLSA-N	289.354	2.771	0	50	CFAA	
Cc1cc2c(N3CCC(CCN)CC3)ncnc2s1	112172955	VPMNUYUZQYPRQU-UHFFFAOYSA-N	276.409	2.565	0	50	CFAA	
Cc1csc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)n1	117690	QXEVKNXQPXARIR-LKFCYVNXSA-N	296.392	2.917	0	50	CFAA	
O=C(Nc1cccc2ccccc12)N1CCOCC1	152101	LDGZSWAPMYOPKW-UHFFFAOYSA-N	256.305	2.704	0	50	CFAA	
COc1cccc(CNCc2ccccc2OC)c1	172174	WBVXVNHYURTXGO-UHFFFAOYSA-N	257.333	2.994	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2ccsc2)C1	200676	OZXIEYSSLNEUEL-LBPRGKRZSA-N	253.367	2.523	0	50	CFAA	
OC[C@H]1CCCCN1Cc1cc(Br)cs1	209889	NNCCGRZZHNOZLE-SNVBAGLBSA-N	290.226	2.857	0	50	CFAA	
COc1ccc([C@@H](O)c2cnc(C(C)C)n2C)cc1OC	237927	YOKMVPXBOLFUNX-OAHLLOKOSA-N	290.363	2.642	0	50	CFAA	
CCOC(=O)[C@@H]1CCCc2c1[nH]c1c(C(=O)O)cccc21	303918	YPSSTTBPDIPQEB-GFCCVEGCSA-N	287.315	2.849	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(F)cc1	308469	VPDNQDVSJBCXHF-ZWNOBZJWSA-N	271.357	2.683	0	50	CFAA	
Cc1cc(C)cc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	397171	BMHVXADVQHQZNX-STQMWFEESA-N	262.353	2.945	0	50	CFAA	
COc1ccc(CNC(=O)C2CCCCC2)cc1OC	405863	KHBUIQVCXRUHCI-UHFFFAOYSA-N	277.364	2.900	0	50	CFAA	
Cc1nc(NC(=O)c2cccnc2)ccc1Br	529837	NDJKZNLGRFZBMO-UHFFFAOYSA-N	292.136	2.800	0	50	CFAA	
Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1N	2534302	PCYFSKARZNSSAM-UHFFFAOYSA-N	253.708	2.923	0	50	CFAA	
COc1cccc2c1OC[C@H](Nc1nc(C)c(C)c(C)n1)C2	2356142595	YYUIENHUJJHVTE-CQSZACIVSA-N	299.374	2.826	0	50	CFAA	
Cc1ccc(CN[C@@H](C(=O)OC(C)(C)C)C(C)C)nc1	225550152	STGLQYYCRZDRBS-CQSZACIVSA-N	278.396	2.846	0	50	CFAA	
COc1ccc(CN2C(S)=NC(C)(C)C[C@@]2(C)O)cc1	8686589	NZVULEVKYPXEPE-OAHLLOKOSA-N	294.420	2.674	0	50	CFAA	
C/C(Cl)=C/CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	100818992	CBHPBOTXQNCRNL-SQDVOQJBSA-N	274.147	2.647	0	50	CFAA	
CCOC[C@H](O)CN1CC[C@@H](C)C[C@H]1c1ccc(C)o1	247690864	VWUDWBMFYYVTBC-YUELXQCFSA-N	281.396	2.758	0	50	CFAA	
CNC(=O)CC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1	65384438	QBLZSGWAPIWZGP-HOTGVXAUSA-N	290.451	2.827	0	50	CFAA	
CCOC(=O)c1cnc(Nc2ccccc2OC)nc1C	10342405	HPNWQTYGGNCROI-UHFFFAOYSA-N	287.319	2.714	0	50	CFAA	
CCC1(CO)CCN(C(=O)NC[C@@H]2CC=CCC2)CC1	119448077	IYCOJUOUPQCOCD-CQSZACIVSA-N	280.412	2.537	0	50	CFAA	
CCN(C(=O)C1(COC)CCC1)[C@H]1CCOC(C)(C)C1	65492214	YWJIIFLXIZFCGS-ZDUSSCGKSA-N	283.412	2.609	0	50	CFAA	
CC[C@@]1(C)CN(C(=O)Nc2ccc(COC)cc2)CCO1	252488960	JCXFVYXABWMMBP-INIZCTEOSA-N	292.379	2.866	0	50	CFAA	
CO[C@]1(C)C[C@H](NC(=O)c2c(F)ccc(O)c2F)C1(C)C	252492577	MPNQJNDUBFRUAO-ZUZCIYMTSA-N	299.317	2.604	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)C[C@@H]1CSCCS1	121815271	IXKZIPZASHPLGM-LLVKDONJSA-N	299.465	2.716	0	50	CFAA	
c1ccc2c(c1)ncn2CCc1noc(C2CCC2)n1	355596473	YYJQEMUXTPIRCH-UHFFFAOYSA-N	268.320	2.930	0	50	CFAA	
O=C(O)c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1	169399	WBTSLUVENPCPEA-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
O[C@@H]1CCOC[C@H]1[C@H]1CCCN1c1ccnc2ccccc12	359277923	ABUGROCTDUSLGA-YXJHDRRASA-N	298.386	2.601	0	50	CFAA	
O=Cc1cc(Br)c(Br)cc1O	4290764	XGZSRBKYCGVPRD-UHFFFAOYSA-N	279.915	2.730	0	50	CFAA	
Cc1cc(C)nc(N2C[C@H](O)C[C@@H]2c2cccc(F)c2)n1	253417068	LPLXHZMRFSSITA-HUUCEWRRSA-N	287.338	2.545	0	50	CFAA	
CNCCCC(=O)N1C[C@H](c2ccccc2C)C[C@H]1C	237146390	NQAIEWPECYTLGM-HUUCEWRRSA-N	274.408	2.699	0	50	CFAA	
CC1(C)CN(C(=O)c2cc[nH]c2)C[C@](C)(C(F)(F)F)O1	334929720	NWYUYLBIBMPXAG-GFCCVEGCSA-N	290.285	2.587	0	50	CFAA	
Cn1cc([C@@H]2C[C@H]2C(=O)N2CCCC23CCCCC3)cn1	335133993	ZEKXTORVQWJCCG-LSDHHAIUSA-N	287.407	2.849	0	50	CFAA	
Cc1n[nH]c(=N[C@@H]2CC(C)(C)Oc3cc(F)ccc32)o1	376398136	UMWXZKVPXHEIND-LLVKDONJSA-N	277.299	2.653	0	50	CFAA	
O=C([C@H]1CSc2ccccc21)N1CCC[C@@H]1c1ncc[nH]1	242140864	WPXOZQGPSAMSKV-QWHCGFSZSA-N	299.399	2.963	0	50	CFAA	
Cc1ccc2cc(CN[C@H]3CCC(=O)NC3(C)C)ccc2n1	338475244	OQBIQXOCBKDFBW-INIZCTEOSA-N	297.402	2.690	0	50	CFAA	
CN(C[C@@H]1CCCN1C)C(=O)c1ccc2c(c1)CCCC2	221248702	SZVFLHHOXPBQDC-KRWDZBQOSA-N	286.419	2.732	0	50	CFAA	
Fc1ccc(OCc2nc([C@@H]3CCOC3)no2)cc1Cl	96130871	FWORYGRITQCTHI-MRVPVSSYSA-N	298.701	2.945	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)NCCc1ccc(O)cc1	426436502	GNORCGYUXLWULM-UHFFFAOYSA-N	290.285	2.529	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@]1(C(=O)O)CC12CCCC2	146485737	RHLZKEWKVIWCPW-CQSZACIVSA-N	269.341	2.546	0	50	CFAA	
O=C(O)[C@H]1C[C@@H](c2ccccc2)CN(C(=O)C2CCC2)C1	180312775	UMGMEDPCVUXLDW-CABCVRRESA-N	287.359	2.503	0	50	CFAA	
CCc1cc(N[C@@H](C)c2nnc(C(C)C)o2)ncn1	95365313	FMTHYUGGQWFLLT-VIFPVBQESA-N	261.329	2.719	0	50	CFAA	
COc1ccnc(C[C@H]2COc3ccccc3C2)c1	91636778	AUICZFGEWMQHSF-LBPRGKRZSA-N	255.317	2.884	0	50	CFAA	
CCc1cnccc1C(=O)N[C@H]1C[C@H](OC)C1(CC)CC	182574794	RMNJNQHPRBXHKE-GJZGRUSLSA-N	290.407	2.968	0	50	CFAA	
CCN(CC)CC1(NC(=O)c2cc(C)c(O)c(C)c2)CC1	534644142	BWIWUZAFVAYMFC-UHFFFAOYSA-N	290.407	2.613	0	50	CFAA	
Cc1cccc([C@H](C)NC(=O)c2c(C3CC3)n[nH]c2C)n1	534649355	MVFGQZJQRXMWGE-JTQLQIEISA-N	284.363	2.790	0	50	CFAA	
CSCc1noc(CN2C[C@H]3CC=C(C)C[C@H]3C2)n1	299756234	KFMGCASGQPYELK-NEPJUHHUSA-N	279.409	2.721	0	50	CFAA	
COc1ccc(CC[C@@H](C)N(C)CC2(C)COC2)cc1	670467522	JMRRKUAWFIZWEP-CQSZACIVSA-N	277.408	2.985	0	50	CFAA	
CCC[C@](C)(NC(=O)/C=C/CN(C)C)c1ccccc1	1875376979	OTDFRDDVZVPFNM-KQPPXVQYSA-N	274.408	2.936	0	50	CFAA	
COc1cnccc1[C@@H](C)Nc1ccc2c(c1)nnn2C	1875284881	RZMOAANZHCPJGH-SNVBAGLBSA-N	283.335	2.545	0	50	CFAA	
CC(=O)c1cc(CN[C@@H](C)c2nc(C(C)C)no2)n(C)c1	952971657	TUZRVICQWRSWML-JTQLQIEISA-N	290.367	2.585	0	50	CFAA	
CO[C@H]1C[C@H](c2nnc(C)o2)N(C/C=C/c2ccccc2)C1	1775957753	LFYQQVJKYHUJRK-VKFONMJVSA-N	299.374	2.853	0	50	CFAA	
C=CC(=O)Nc1ccc(COC)c(C(F)(F)F)c1	1336681561	MRYDPHQZGVMAST-UHFFFAOYSA-N	259.227	2.976	0	50	CFAA	
O=C(CN1CCCC1)N1CC2(CCCC2)c2ccccc21	1362049602	DSAZPZKFPMDPSE-UHFFFAOYSA-N	284.403	2.941	0	50	CFAA	
C[C@@H]1C(=O)CC[C@@H]1CC(=O)N(C)C[C@@H](C)c1nccs1	281687646	VCZKYVAGAAUIRU-GRYCIOLGSA-N	294.420	2.710	0	50	CFAA	
C[C@H]1CCCN(S(=O)(=O)c2ccc3ncccc3c2)C1	408222065	OCLFXKQTYPKFLD-LBPRGKRZSA-N	290.388	2.655	0	50	CFAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1NCc1ccco1	190424826	RYWGLPASLCCRRJ-KBPBESRZSA-N	275.352	2.506	0	50	CFAA	
CCc1ccc([C@@H]2CN(Cc3cncnc3)CCO2)cc1	191666399	KGESMGIDLKZGBZ-KRWDZBQOSA-N	283.375	2.613	0	50	CFAA	
CCCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)O	11866890	IBJAOOKWNSYEHD-LLVKDONJSA-N	275.304	2.806	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)Nc2cccc(C)c2C)c1	15535610	DXFSEVOEDKDZDQ-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
O=C(NC1CCCC1)c1nnn(-c2ccccc2)c1C1CC1	16625615	WYZDWSQFLACNSJ-UHFFFAOYSA-N	296.374	2.817	0	50	CFAA	
N=c1[nH]nc(N2CCC[C@@H](c3ccccc3)CC2)s1	1857677456	CLOKXIQZTDGCOS-GFCCVEGCSA-N	274.393	2.725	0	50	CFAA	
CC(=O)c1cc(-c2cccnc2N(C)C)ccc1O	1875243776	WWMRSDKBIICGGH-UHFFFAOYSA-N	256.305	2.723	0	50	CFAA	
COc1ccc([C@@H]2CCCN2C(=O)Cn2cccn2)cc1C	371712817	BAVTXSXALKJBRJ-HNNXBMFYSA-N	299.374	2.564	0	50	CFAA	
Cc1ccc2cccc(OCCC3OCCO3)c2n1	120141318	VXJHARUECYKFDE-UHFFFAOYSA-N	259.305	2.685	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2cccc(F)c2Cl)[C@@H]1CN	165352346	GJSXWXCGPZVBPZ-BXKDBHETSA-N	284.762	2.679	0	50	CFAA	
Cc1nc(CN2CCO[C@H]3CCC[C@H]32)c(C)s1	334139843	BOPHPYGJURWGGU-OLZOCXBDSA-N	252.383	2.513	0	50	CFAA	
CCCCSC1=NN1c1nc(N)nc(C)c1CC	2857478	PFGDVWJWDYYQFC-UHFFFAOYSA-N	265.386	2.554	0	50	CFAA	
CCCCOc1ccc(C(=O)N[C@@]2(C)CC[C@@H](O)C2)cc1	2325893852	SJQJZIZMWSEHSN-PBHICJAKSA-N	291.391	2.899	0	50	CFAA	
CCCN1CCC(N[C@@H](C)CCCC(C)(C)O)CC1	280322	BECLWCGMUKTBLF-AWEZNQCLSA-N	270.461	2.780	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1c(F)cccc1F	610078	JUOZJXQDDIYXNV-UHFFFAOYSA-N	293.269	2.991	0	50	CFAA	
Cc1cc(F)ccc1CN1CCC[C@]12CCCN(C)C2=O	2356148144	JJWDEVPIXZSKAS-KRWDZBQOSA-N	290.382	2.721	0	50	CFAA	
CC[C@@H](C)NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	2846332	FULKFPBZGRLPBS-SSDOTTSWSA-N	289.162	2.847	0	50	CFAA	
CCN(CC)CC(=O)Nc1c(C)cccc1Cl	4772968	ABOJYLGEZZBHJW-UHFFFAOYSA-N	254.761	2.929	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1OCCc2ccccc21	4837878	BWUNVBXMWSQVRH-MRXNPFEDSA-N	283.327	2.948	0	50	CFAA	
S=c1oc(-c2cccnc2)nn1CN1CCCCC1	4893282	UGRZECXSNPNEMU-UHFFFAOYSA-N	276.365	2.711	0	50	CFAA	
CCCc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)cs1	6731510	ZUXJPKWHCBBVGZ-MFKMUULPSA-N	267.394	2.998	0	50	CFAA	
O=C(O)[C@H](c1ccccc1Cl)N1CCCCC1	8699008	GDPBXLBYEAGHLP-LBPRGKRZSA-N	253.729	2.952	0	50	CFAA	
O=S(=O)(Cc1ccccc1Cl)N[C@H]1C[C@H]2CC[C@H]1C2	103408475	CVJONLLXBRDGFB-MJVIPROJSA-N	299.823	2.948	0	50	CFAA	
CCc1nc(N2CCC[C@H]2C(=O)O)c2cc(C)sc2n1	57362957	HPEFWOLWGZOODX-JTQLQIEISA-N	291.376	2.616	0	50	CFAA	
COc1ccc(F)cc1-c1nc2c([nH]1)c(C1CC1)nn2C	63856805	IGURTNDCELDVHU-UHFFFAOYSA-N	286.310	2.989	0	50	CFAA	
CCCN(CCC)S(=O)(=O)c1ccc(C)cc1	1323	AUUADVNHIYKUBA-UHFFFAOYSA-N	255.383	2.806	0	50	CFAA	biogenic,in-man
Cc1cnn(CCCN[C@H](C)Cc2ccccc2F)c1	65429169	CEDGDSMFRPTVFJ-CQSZACIVSA-N	275.371	2.942	0	50	CFAA	
Cc1nccn1-c1ccccc1CN[C@@H](C)Cn1ccnc1	67739406	WNMCKKBHALJYED-AWEZNQCLSA-N	295.390	2.556	0	50	CFAA	
CCC1(CC)C(=O)N(c2ccccc2)C(=O)N=C1O	3876104	ILORKHQGIMGDFN-UHFFFAOYSA-N	260.293	2.916	0	50	CFAA	biogenic,in-man
O=C(NCc1nc(C2CC2)cs1)Nc1ccc(F)cn1	123125580	LXEWXMDAVDWYDK-UHFFFAOYSA-N	292.339	2.876	0	50	CFAA	
O=CN(CCN(C=O)C1CCCCC1)C1CCCCC1	71771106	MZDGMJSBVVMDKN-UHFFFAOYSA-N	280.412	2.569	0	50	CFAA	
CC(C)n1ccc(C(=O)Nc2c[nH]nc2-c2ccccn2)n1	366362981	OAPPBYXAVHBDJB-UHFFFAOYSA-N	296.334	2.501	0	50	CFAA	
Cc1cc(C(=O)NCCCc2ccco2)cc(C)n1	216220129	HCPOCENSNAZKCE-UHFFFAOYSA-N	258.321	2.654	0	50	CFAA	
CCN(c1ccncc1)S(=O)(=O)c1cc(C)sc1C	132369686	UEQPMNDCBCSDBT-UHFFFAOYSA-N	296.417	2.975	0	50	CFAA	
Cc1ccc(CN2CC[C@H](c3cnn(C)c3)C2)s1	128405733	AHQIDETWPJPZQR-LBPRGKRZSA-N	261.394	2.780	0	50	CFAA	
COC(C)(C)CCC[C@H](C)CCNC[C@@H]1COCCO1	32593126	LAWRPDCZPOXVBA-LSDHHAIUSA-N	287.444	2.613	0	50	CFAA	
CC(=O)C1(c2ccccc2)CCN(C(=O)c2cc[nH]c2)CC1	72420532	IJYQUVGVKAVNOK-UHFFFAOYSA-N	296.370	2.778	0	50	CFAA	
O=S(=O)(c1ccccc1)n1c(O)cc2ccccc21	199199663	AYGPHCWNEQVHRL-UHFFFAOYSA-N	273.313	2.584	0	50	CFAA	
CNc1nc(NCc2cccnc2)nc2ccccc12	41146829	RXTLUWLRERVZLL-UHFFFAOYSA-N	265.320	2.679	0	50	CFAA	
Cc1cnc(NC(=O)NCCc2nc(C)c(C)s2)s1	178076482	HFORTJVKHUUZAE-UHFFFAOYSA-N	296.421	2.889	0	50	CFAA	
CCc1nc(-c2ccc(OC)c(Cl)c2)nn1C	426658207	JXJWBPGIDQSVAC-UHFFFAOYSA-N	251.717	2.707	0	50	CFAA	
CCO[C@@H](C)C(=O)NCc1cccc(Cl)c1C	426669034	MQXRMCYNHBEBQC-JTQLQIEISA-N	255.745	2.690	0	50	CFAA	
CC[C@@H](NC(=O)c1ncncc1Cl)c1c(C)noc1C	178930699	PISBISCBQNMQIV-SNVBAGLBSA-N	294.742	2.616	0	50	CFAA	
c1cn(CCCc2ncnn2C2CCCCC2)cn1	91951958	QXHZODCNWWHOLJ-UHFFFAOYSA-N	259.357	2.613	0	50	CFAA	
Cc1ccsc1CN(C)[C@H](C)Cc1cnccn1	97657064	XMPWUINSXWWHMZ-GFCCVEGCSA-N	261.394	2.910	0	50	CFAA	
Fc1c(C(F)(F)F)ccnc1I	238565400	KNYGKEWYHURHQI-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
CC[C@@H](NC(=O)c1cccc(OC2CCCC2)c1)C(=O)O	236982952	GEVAOJFJCOZJRN-CQSZACIVSA-N	291.347	2.601	0	50	CFAA	
Cn1c(-c2ccccc2)cn(CC(=O)c2ccccc2)c1=N	334157557	LFVJPRKZXJEKRL-UHFFFAOYSA-N	291.354	2.856	0	50	CFAA	
Cc1nc(N[C@H](C)c2ccsc2)c2cnn(C)c2n1	95363328	WORMNFOGWQLMJT-MRVPVSSYSA-N	273.365	2.906	0	50	CFAA	
O=C1[C@H]2[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]([C@H]8C[C@@H]1[C@@H]([C@H]25)[C@@H]68)[C@@H]1CC[C@@H]3[C@@H]1[C@@H]47	247706580	FMGOPUJIWNKSPC-OUEHOGKSSA-N	278.395	2.707	0	50	CFAA	
Fc1ccc(-n2cc(CN[C@@H]3CCSC3)cn2)cc1	344766443	QAXIFFRIWMRCRZ-CYBMUJFWSA-N	277.368	2.607	0	50	CFAA	
COc1cc(C(=O)N(c2ccccn2)C2CCCC2)on1	184071285	KWZGYUGKSHEHBW-UHFFFAOYSA-N	287.319	2.668	0	50	CFAA	
CCc1ccc(CN2CC(N3CCCC[C@@H]3C)C2)nc1	252500714	TUNRPBGOPLDQCJ-AWEZNQCLSA-N	273.424	2.703	0	50	CFAA	
COc1cc(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)on1	184626973	YSWPRNRLVDYDRL-SFYZADRCSA-N	292.257	2.534	0	50	CFAA	
Cc1nc2c([nH]1)CN(Cc1cccc(OC(F)F)c1)CC2	670440243	CBNQHFAOBWPTNJ-UHFFFAOYSA-N	293.317	2.878	0	50	CFAA	
Cc1nc2c(s1)[C@H](N[C@@H]1CCC[C@H]1CO)CCC2	685939674	GCXFZUGVVXTGBW-DMDPSCGWSA-N	266.410	2.580	0	50	CFAA	
Cc1nnc2c3ccccc3c(=N[C@@H](C)CC3CC3)[nH]n12	1875272130	KYBNHGIKNQYTPR-JTQLQIEISA-N	281.363	2.608	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CC(=O)NCc1cnc2n1CCC2	1363394669	DKHFFYCASSSMAL-CHWSQXEVSA-N	275.396	2.662	0	50	CFAA	
C[C@H]1CC(=O)C[C@H](C)N1C(=O)OCc1ccccc1	91368691	VOMHDOIRSYDCPL-RYUDHWBXSA-N	261.321	2.765	0	50	CFAA	in-vitro
C[C@H]1C[C@H](C(=O)NCc2cc3n(n2)CCC3)CC(C)(C)C1	585130797	CGNJPPIXOHNENS-STQMWFEESA-N	289.423	2.908	0	50	CFAA	
CCC1CCN(C(=O)C2C[C@@H]3CSC[C@H](C2)C3=O)CC1	585129288	DVFKXXJSSVZEKP-AGUYFDCRSA-N	295.448	2.593	0	50	CFAA	
Cc1ncc(CNc2ccc(CN3CCOC3=O)cc2)o1	585118720	ZLZJXXACNBECLK-UHFFFAOYSA-N	287.319	2.547	0	50	CFAA	
CC(C)OC1CC(NC[C@@H](CCO)c2ccccc2)C1	189539901	PMQUOCPLITVNMW-KLAILNCOSA-N	277.408	2.698	0	50	CFAA	
C[C@@]1(c2ccc(F)cc2)CCN(c2nc(C(=O)O)co2)C1	576878033	VKAWTHOGGQYDDV-OAHLLOKOSA-N	290.294	2.680	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]2C1	1800410602	WZGAVUAFTFDVOR-IMRBUKKESA-N	251.757	2.543	0	50	CFAA	
CCCO[C@@H]1CCCN(c2nc(C)ncc2Cl)C1	1704335787	GNDQRZPSFBNBBF-LLVKDONJSA-N	269.776	2.834	0	50	CFAA	
CCOC(=O)c1cn2cc(C)cc(Br)c2n1	15021068	XSSOLJXZDJFTRQ-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	in-vitro
CCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccccc2)C1	1456545	CZDDJLXEXCQGLE-NKSUMMKUSA-N	287.359	2.502	0	50	CFAA	
c1cc(SCc2nnc(NC3CCC3)o2)ccn1	1772703527	XTZOIHWOQGOFOU-UHFFFAOYSA-N	262.338	2.721	0	50	CFAA	
CC(=O)c1cc(F)ccc1OC[C@@H]1CC2CCN1CC2	1857688383	GVBZRBMGOXIHAS-AWEZNQCLSA-N	277.339	2.891	0	50	CFAA	
Cc1cc(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)no1	565355798	FWSISAQGIZKRLH-UONOGXRCSA-N	277.368	2.751	0	50	CFAA	
O=C(Cc1ccsc1)Nc1ccc(C(=O)O)c(F)c1	225467906	WANWKWDHQBOSMI-UHFFFAOYSA-N	279.292	2.767	0	50	CFAA	
Cc1cc(CN2C[C@H](CN)[C@@H](C)C2)cc2cccnc12	634999036	PBKZGJYPTYLSEV-BBRMVZONSA-N	269.392	2.570	0	50	CFAA	
CC1(C)CC(NCc2ccc3cn[nH]c3c2)CC(C)(C)N1	236739340	RDSSLOLWLDILJV-UHFFFAOYSA-N	286.423	2.962	0	50	CFAA	
COCC1(NC(=O)Nc2cnn([C@H](C)C3CC3)c2)CCC1	252496517	PKGJBFLLBZTRJA-LLVKDONJSA-N	292.383	2.545	0	50	CFAA	
CC(C)c1csc(CNC(=O)[C@H](C)C2CCOCC2)n1	158658830	JHOGNYWNWLKXKD-LLVKDONJSA-N	296.436	2.945	0	50	CFAA	
O=[S@](CC[S@](=O)c1ccccc1)c1ccccc1	33937659	CSZMCUCIIIAHQD-HDICACEKSA-N	278.398	2.602	0	50	CFAA	in-vitro
CN(C(=O)c1ccoc1CC(=O)O)[C@H]1CCc2ccccc21	908708494	WBAZIWPCMGMNPR-AWEZNQCLSA-N	299.326	2.666	0	50	CFAA	
Cc1nc(CN(C2CCC2)[C@@H](C)C(=O)O)c(C)s1	1261636270	DUUUNNZTAKPXAK-QMMMGPOBSA-N	268.382	2.588	0	50	CFAA	
O=C(c1cccs1)N1CCN(c2ccccc2F)CC1	37556	RWXCSEZEECDPKW-UHFFFAOYSA-N	290.363	2.850	0	50	CFAA	
c1ccc([C@@H]2CN(Cc3cncs3)CCO2)cc1	271035667	JOAHTQWPLVXCPQ-AWEZNQCLSA-N	260.362	2.717	0	50	CFAA	
O=C(O)c1ccccc1CN1CCC[C@@H](CCF)C1	656762773	GWPTUIQXVJUSBS-LBPRGKRZSA-N	265.328	2.956	0	50	CFAA	
CC[C@H]1CCCCN1[C@@H]1CC(=O)N(c2ccccc2)C1=O	1024530	BBMNTDYLHOUHAS-DZGCQCFKSA-N	286.375	2.583	0	50	CFAA	
C(=C/c1ccccc1)\CNC[C@H]1CCc2nccn2C1	275359195	ATOCDBDUDLOROP-IEXSPKMKSA-N	267.376	2.749	0	50	CFAA	
c1ccc2c(c1)cnn2[C@@H]1CCN(c2nccs2)C1	2325755664	OMHKSBDUYGSCDE-GFCCVEGCSA-N	270.361	2.944	0	50	CFAA	
CN(C(=O)NCCC1=CCCC1)C1CCC(CO)CC1	152158032	ZYGZGBWNYQBSDX-UHFFFAOYSA-N	280.412	2.679	0	50	CFAA	
Cc1ccc(C(C)C)c(OC[C@H](O)CNC(C)C)c1	283920	JROAPJGDJGDCME-CQSZACIVSA-N	265.397	2.856	0	50	CFAA	
Cc1ccc(C)c(NC2=NS(=O)(=O)c3ccccc32)c1	471235	XMEQPEOCZZYJPU-UHFFFAOYSA-N	286.356	2.864	0	50	CFAA	
Cc1csc2c(=O)n(Cc3ccccc3)cnc12	545791	FAAFKJQBVXGCPA-UHFFFAOYSA-N	256.330	2.815	0	50	CFAA	
CN(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C	4943835	ABPOEXJNAXQFRQ-UHFFFAOYSA-N	273.336	2.741	0	50	CFAA	
O=C(Nc1ccccc1)C1CCN(C(=O)c2ccco2)CC1	4976218	NWGRKXQPZUWGKP-UHFFFAOYSA-N	298.342	2.771	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@H](O)COc2ccccc2F)C1	6468374	YFSDLIXTIDZVDO-MJBXVCDLSA-N	281.371	2.543	0	50	CFAA	
CCOC(=O)CSc1nnc(-c2cccs2)n1CC	6729109	MNETXXVNHUAXMN-UHFFFAOYSA-N	297.405	2.682	0	50	CFAA	
COc1cc(OC)cc(-c2cccc3c2O[C@@H](CN)C3)c1	67934621	PTJRDYJWPKUPAF-OAHLLOKOSA-N	285.343	2.633	0	50	CFAA	
CC[C@H](NS(=O)(=O)CC1CCCC1)c1ccncc1	178349418	FLLMVWNKLKIZCW-AWEZNQCLSA-N	282.409	2.642	0	50	CFAA	
COc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1	1395010	SPMDEJUEPVWRHK-UHFFFAOYSA-N	294.310	2.818	0	50	CFAA	
CCN(CC)c1ccc(NC(=O)c2cnccn2)cc1	2745472	LVJQYDATUZAHAO-UHFFFAOYSA-N	270.336	2.575	0	50	CFAA	
C[C@@H](C(=O)O)c1ncc(C(F)(F)F)cc1Cl	126343787	AKYCPSJVUBPJTL-SCSAIBSYSA-N	253.607	2.942	0	50	CFAA	
COc1ccc(F)c(-c2ccc(CC(=O)O)cn2)c1	215406501	NSFYXBYQMZJQQX-UHFFFAOYSA-N	261.252	2.523	0	50	CFAA	
CCCn1cc(C(=O)N2CCC(CSC)CC2)c(C)n1	215996210	JSUPAKQLDRJJCC-UHFFFAOYSA-N	295.452	2.817	0	50	CFAA	
CC[C@@](C)(NCc1c[nH]nc1C)c1nc(C)cs1	174504192	LTIXUDNVBYWVEL-CYBMUJFWSA-N	264.398	2.898	0	50	CFAA	
CC(C)(NCc1ccccc1N)[C@H](O)c1ccccc1	39257923	GCKLXOZWXQZAKZ-MRXNPFEDSA-N	270.376	2.871	0	50	CFAA	
CCC[C@@H](N[C@@H](C)CCc1ccc2c(c1)OCO2)C(=O)O	86733757	OPSPEWKHKRHQBV-WCQYABFASA-N	293.363	2.579	0	50	CFAA	
CCC(CC)NC(=O)c1ccc2c(c1)NC(=O)C2(C)C	292721668	PGIKKTUNPIRVHJ-UHFFFAOYSA-N	274.364	2.835	0	50	CFAA	
CCc1ccc(N2Cc3ccccc3C2=O)c(N)c1	227156733	VMZAMEJQZMUEHR-UHFFFAOYSA-N	252.317	2.992	0	50	CFAA	
Brc1cccc(-c2csc3[n+]2CCN3)c1	95918075	JZTLOFSUWFDBFE-UHFFFAOYSA-O	282.186	2.891	0	50	CFAA	
CNC(=O)c1ccnc(-c2ccc([C@@H](C)N(C)C)cc2)c1	97495218	MHPZGJASYQFIHY-GFCCVEGCSA-N	283.375	2.731	0	50	CFAA	
O=C(NCC1(O)CCCCC1)c1cccc(-c2cn[nH]c2)c1	97604038	SIBZQJMNHPIVGP-UHFFFAOYSA-N	299.374	2.502	0	50	CFAA	
CCOC(=O)c1c(C)[nH]c2nc(Br)ccc12	230535234	QHCSZEGOJWINEM-UHFFFAOYSA-N	283.125	2.811	0	50	CFAA	
CC[C@H](CSC)NC(=O)N(C)Cc1ccccc1	181460557	LBORMDTUCDMYRF-CYBMUJFWSA-N	266.410	2.970	0	50	CFAA	
Cc1ccc(C(C)C)c(Oc2cnc(N)nc2N)c1	98052584	RAKSAPLZNJXYRB-UHFFFAOYSA-N	258.325	2.865	0	50	CFAA	in-vitro
CCOc1nccnc1N1CCC[C@H]1c1cccnc1	541899029	NSGSAHVEEPSQGY-ZDUSSCGKSA-N	270.336	2.612	0	50	CFAA	
OCC1(CN[C@H]2CCN(c3ccc(F)cc3)C2)CCCC1	534578698	NHJNYOMJCPHKMI-HNNXBMFYSA-N	292.398	2.547	0	50	CFAA	
CCN1CCCC[C@@H]1CNc1ncc(C(=O)O)cc1Cl	647450082	AOEUPHFZKJGXTJ-LLVKDONJSA-N	297.786	2.720	0	50	CFAA	
CCCC1(CO)CCN(CC[C@H]2CC2(F)F)CC1	822799648	TUGLGOQLQOJYDB-LBPRGKRZSA-N	261.356	2.906	0	50	CFAA	
CNC(=O)C[C@@H]1CCN(Cc2[nH]c3ccc(C)cc3c2C)C1	670462583	JMBQTBHOAWEQTF-AWEZNQCLSA-N	299.418	2.743	0	50	CFAA	
CCc1nc(SCC(=O)OC)c2ccsc2n1	270221490	MFUQVPOUTZPQRL-UHFFFAOYSA-N	268.363	2.519	0	50	CFAA	
COc1ccc(-n2ncnc2[C@H](C)N2CCCCC2)cc1	670455308	OGSNWAZSSJFCRK-ZDUSSCGKSA-N	286.379	2.823	0	50	CFAA	
CCc1cc(OC)ccc1CN(C)[C@H]1C[C@@H](OC)C1	952845648	LKVNGHYFRMEPJB-FZNQNYSPSA-N	263.381	2.867	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)NCc2ccc3oc(=N)[nH]c3c2)CC1	1875392429	BNOGVJZAYQYAQT-CYBMUJFWSA-N	299.374	2.993	0	50	CFAA	
Cc1ccc(CNC(=O)c2cnc([C@H](C)O)s2)cc1F	885703119	MYPJMZPCHXQNGU-VIFPVBQESA-N	294.351	2.574	0	50	CFAA	
Cc1c(NCc2cnc(C3CC3)o2)cnn1[C@H]1CCOC1	888100597	OQUSXLRCANTBHF-LBPRGKRZSA-N	288.351	2.630	0	50	CFAA	
C[C@]1(C(=O)NC[C@H](C(F)F)n2cccn2)C[C@H]2CC[C@H]1C2	1775994094	SSWNQZAVZKJECM-OHTBPHCPSA-N	297.349	2.632	0	50	CFAA	
CCC(CC)(CN[C@H](c1cccnc1)c1ncc[nH]1)OC	1775985151	BQFBIUQSYCXWLH-CQSZACIVSA-N	288.395	2.689	0	50	CFAA	
Oc1cccc(CN2CCN(c3ccccc3)CC2)c1	55543168	HZMCPYNCRFAQGY-UHFFFAOYSA-N	268.360	2.714	0	50	CFAA	
Cc1cc(C(=O)N2CC(Nc3ccc(F)cc3)C2)ns1	585131335	SCTRETVQDLLPKW-UHFFFAOYSA-N	291.351	2.527	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3CCc4cncn4C3)n2)cc1	585133212	AWDKRIBPIWHKDA-CYBMUJFWSA-N	280.331	2.972	0	50	CFAA	
CN(C)CCCc1noc(C2(c3ccccc3)CC2)n1	170598150	XTGSRJWPJHIRAT-UHFFFAOYSA-N	271.364	2.644	0	50	CFAA	
c1ccc2oc(N3CCC(c4cnc[nH]4)CC3)nc2c1	215166811	ANSHAERPJORISQ-UHFFFAOYSA-N	268.320	2.935	0	50	CFAA	
CC(C)n1ccc(C(=O)Nc2ccccc2CN(C)C)n1	408512926	DQISALVGFHFTOW-UHFFFAOYSA-N	286.379	2.778	0	50	CFAA	
C[C@@H](C[S@@](C)=O)N(C)CC[C@@H](C)c1ccccc1	221936618	FRANEKMOHVLMRS-QWQRMKEZSA-N	267.438	2.879	0	50	CFAA	
Cc1cc(=O)c(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@@H]32)c[nH]1	225400431	YKMZXOCKVZJLQC-KYOSRNDESA-N	288.391	2.724	0	50	CFAA	
CC(C)c1ccc2c(c1)[C@@H](NC(=O)c1cncnc1N)CC2	192385657	VPSJETRIJNTUEC-HNNXBMFYSA-N	296.374	2.600	0	50	CFAA	
C1=CO[C@H](CN2CCC(OC[C@H]3CCCCO3)CC2)CC1	194047503	DUNZPVYKNSQESN-DLBZAZTESA-N	295.423	2.729	0	50	CFAA	
CN(Cc1ccccc1CN1CCCC1)Cc1ccnn1C	1506426209	DTVLQSGSHGEKFC-UHFFFAOYSA-N	298.434	2.648	0	50	CFAA	
C[C@@H]1CCC(C)(C)N1C(=O)c1ccnc(N(C)C)c1	335193485	QKGHRCBECUYIQQ-LLVKDONJSA-N	261.369	2.551	0	50	CFAA	
COc1ccc2c(ccn2CCn2c(C)cc(O)cc2=O)c1	1547200903	NVIMSFAAPUTLGZ-UHFFFAOYSA-N	298.342	2.526	0	50	CFAA	
C[C@@H](NC[C@H]1CC(=O)N(C)C1)C1C2CC3CC(C2)CC1C3	1616039139	WXHNFALHBWLCIH-QLTGDWOVSA-N	290.451	2.515	0	50	CFAA	
NCc1nnc(NCC[C@H](c2ccccc2)c2ccco2)o1	1772711598	ZTBCOKQPRMHIMU-CYBMUJFWSA-N	298.346	2.755	0	50	CFAA	
COc1ccccc1C(=O)O[C@@H]1C[C@@H](C)N(C)C[C@@H]1C	13756271	KTZCSPSWFXRDPE-YWPYICTPSA-N	277.364	2.581	0	50	CFAA	
CCNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1	16606745	HOEGJJPWGASSQV-UHFFFAOYSA-N	298.789	2.827	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CC=C(C(F)(F)F)CC2)cc1	164864045	RYWKITMBYINXDT-UHFFFAOYSA-N	299.248	2.719	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)N2CCCC[C@H]2C)n1	9304925	MMIIEMOPUGXVAJ-MRVPVSSYSA-N	285.800	2.867	0	50	CFAA	
Cc1ccncc1CN[C@@H](C)c1cn2c(n1)CCCC2	926527169	WQTYUAXJKZENGN-ZDUSSCGKSA-N	270.380	2.774	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC(CC(=O)O)CCC1	1857783520	VIUUPQXBYDPCHO-UHFFFAOYSA-N	271.357	2.888	0	50	CFAA	
COCc1nc(-c2ccc(C(F)(F)F)c(F)c2)nn1C	2100477119	HCIWXJXEFFWRCI-UHFFFAOYSA-N	289.232	2.786	0	50	CFAA	
NC(=O)c1cccc(NC(=S)Nc2ccccc2)c1	143118	WRYVOYVROVDMCB-UHFFFAOYSA-N	271.345	2.594	0	50	CFAA	
CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1	157652	QSVVKOSBWDREFH-UHFFFAOYSA-N	279.299	2.549	0	50	CFAA	
CCOc1ccccc1NC(=O)N[C@@H](C)[C@H]1CCCO1	6726644	RWYZWSZDVWYVMW-WCQYABFASA-N	278.352	2.774	0	50	CFAA	
O=S(=O)(c1ccc(F)c(F)c1)N1CCc2ccccc21	6727796	UCRGGCDNPAVSAS-UHFFFAOYSA-N	295.310	2.716	0	50	CFAA	
O=C(Nc1ccccc1)N1CCN(Cc2ccco2)CC1	6742609	RAIAQYCCNHMUIX-UHFFFAOYSA-N	285.347	2.629	0	50	CFAA	
CC(C)(C)CCS(=O)(=O)N1CCC(C(F)F)CC1	360256321	FMMORFAHUOCIKH-UHFFFAOYSA-N	283.384	2.730	0	50	CFAA	
COc1cc(NC(=O)c2ccc(C)o2)cc(OC)c1OC	8275852	RUIXZUIDWUVLMD-UHFFFAOYSA-N	291.303	2.866	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@@H]2CCN(CC)C[C@H]2C)C12CCC2	247950019	DXSRRUVTCJPAEB-LVQVYYBASA-N	280.456	2.654	0	50	CFAA	
Cc1cccc(N(C)C(=O)[C@H]2CCOc3ccccc32)n1	135239709	ALZASCJGYREWCF-AWEZNQCLSA-N	282.343	2.919	0	50	CFAA	
Cc1c(CN(C)C2CCNCC2)[nH]c2ccccc12	67894421	UGLAEZOCOIRIDF-UHFFFAOYSA-N	257.381	2.660	0	50	CFAA	
CC(=O)Nc1c(NC(C)(C)C)c2ccccc2oc1=O	100389418	CTFAGARUISLNNF-UHFFFAOYSA-N	274.320	2.962	0	50	CFAA	
CCCn1ccnc1-c1nccn1-c1ccc2c(c1)OCO2	67460414	FOZZYLQLFKQYBK-UHFFFAOYSA-N	296.330	2.875	0	50	CFAA	
C[C@@H](Cn1cccn1)Nc1cccc(Cn2cccn2)c1	137545398	PHAVQDKICCVWFK-AWEZNQCLSA-N	281.363	2.629	0	50	CFAA	
CN1CC[C@H](NC(=O)C(C)(C)C(F)F)[C@H]1c1ccccc1	350670896	UZODWFXRQJPZBJ-QWHCGFSZSA-N	296.361	2.839	0	50	CFAA	
CC(C)(CC(=O)N1CCCC[C@@H]1C(=N)O)C1CC1	332102640	BSKHXCBSYLVSJK-LLVKDONJSA-N	252.358	2.729	0	50	CFAA	
Cc1cc(C(=O)Nc2ncc(-c3ccccn3)s2)no1	359354099	XGXOJLJFGVKINF-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c2C1	35571276	OIMYAGWSJLASPP-UHFFFAOYSA-N	277.320	2.678	0	50	CFAA	
Cc1ccc(NC(=O)C2CCCC2)c(-n2cnnc2)c1	65470183	ZHKPFCRPHVHTNE-UHFFFAOYSA-N	270.336	2.704	0	50	CFAA	
Cc1nn(-c2cccc(Br)c2)c(C)c1C(=O)O	3883975	GKWQVACDLZXGEF-UHFFFAOYSA-N	295.136	2.950	0	50	CFAA	
COc1ccc(F)c(NC(=O)c2cccnc2S)c1	126043589	JKENWNOTGSTLPZ-UHFFFAOYSA-N	278.308	2.770	0	50	CFAA	
Nc1nc2c(s1)[C@@H](c1ccccc1Cl)CC(=O)N2	32091968	HDFSREBKFFMHFS-SSDOTTSWSA-N	279.752	2.853	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)Cc1ccc(Cl)o1	215467976	UFIPAPSCCOXKNQ-JTQLQIEISA-N	265.744	2.786	0	50	CFAA	
C[C@H](C(=O)O)N1CCC[C@@]2(CCCc3ccccc32)C1	262658883	NEAPOWDLFSOHJQ-DYVFJYSZSA-N	273.376	2.830	0	50	CFAA	
Cc1ccc2[nH]nc(C(=O)N3CC(c4ccccn4)C3)c2c1	72170461	UTQFHYLZFJGVAH-UHFFFAOYSA-N	292.342	2.506	0	50	CFAA	
C[C@@H](CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)C1)c1ccccc1	263324351	OFXRFYDAPCHDTK-CFVMTHIKSA-N	289.375	2.749	0	50	CFAA	
CC(=O)N1CC[C@@H](CN(C)C[C@@H](C)Cc2ccccc2)C1	132762661	AANISFHAJRWIDP-YJBOKZPZSA-N	288.435	2.665	0	50	CFAA	
CSCc1noc(C2CCN(Cc3ccco3)CC2)n1	96137824	VKXYDRCWBCRPLB-UHFFFAOYSA-N	293.392	2.905	0	50	CFAA	
CC1(C)CN(C(=O)c2cc[nH]c2)C[C@@](C)(C(F)(F)F)O1	334929722	NWYUYLBIBMPXAG-LBPRGKRZSA-N	290.285	2.587	0	50	CFAA	
Cc1cccnc1C[C@@H](C)NC(=O)N1CCC(F)(F)CC1	426667586	NRYVNCJZJQFNOT-GFCCVEGCSA-N	297.349	2.762	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	239308790	GYYUNYKCOJLLNO-DUBDDPSESA-N	287.746	2.960	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC[C@@H](CO)C2)CC1	253496077	BYWAFPDHLZFJKP-GFCCVEGCSA-N	269.385	2.796	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1CCC[C@@](C)(c2ccccc2)C1	299773088	CQZPXFWRPIENGY-GOSISDBHSA-N	297.402	2.922	0	50	CFAA	
Cc1nnc(CN(C)[C@H](C)Cc2ncccc2C)s1	299780320	JKZDBHVLDGZQMT-LLVKDONJSA-N	276.409	2.613	0	50	CFAA	
CC[C@@H](NC(=O)CCc1c(C)noc1C)c1ncc(C)[nH]1	670443487	CTEZSQNVVVGTEP-CYBMUJFWSA-N	290.367	2.523	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@@H]([C@@H]2CC[C@H](C(F)(F)F)NC2)N1	757216202	YMKARCIVNQVYME-CSYMLDBXSA-N	264.335	2.694	0	50	CFAA	
Cc1cnc(NC(=O)C[C@H]2OCCc3ccsc32)o1	1875264981	WVCZWRFBWLSOAI-SNVBAGLBSA-N	278.333	2.687	0	50	CFAA	
CC(C)(C)OC(=O)NCC1(c2ccccc2)CCNCC1	43214555	ZCLBJFOUCSBWAR-UHFFFAOYSA-N	290.407	2.833	0	50	CFAA	in-vitro
CCO[C@H](CCNC(=O)N1CC=CC1)C1CCCC1	630092238	CNPKLNHZBWGTAW-CQSZACIVSA-N	266.385	2.553	0	50	CFAA	
CCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccccc1	275484047	IPPMHSMXBBEINO-GJZGRUSLSA-N	271.364	2.523	0	50	CFAA	
C[C@@H]1c2c(F)cccc2CCN1C(=O)Nc1ccnn1C	547522915	ISRISXOWIUYNIF-SNVBAGLBSA-N	288.326	2.710	0	50	CFAA	
Cc1cc[nH]c1C(=O)NC[C@@H]1CCC2(CCCCC2)O1	281024647	MPPGVFOKJSXBHH-ZDUSSCGKSA-N	276.380	2.935	0	50	CFAA	
Cc1cccc(NC(=O)N[C@H](C(F)F)C2CC2)n1	585139646	GYEWQFRMONKNPV-JTQLQIEISA-N	255.268	2.555	0	50	CFAA	
Cc1c(C=O)c(C=O)c(C)n1-c1ccc(N(C)C)cc1	1165330	JTFCIYQGMDADSD-UHFFFAOYSA-N	270.332	2.785	0	50	CFAA	
CCc1cc(=O)oc2cc(OCC3=NOCC3)ccc12	1615056137	GIGSPVSEVXPIGA-UHFFFAOYSA-N	273.288	2.511	0	50	CFAA	
C[C@H]1CCCN(c2nc(C(F)(F)F)c(C(=O)O)o2)C1	118805635	RHAGHQCVLCHIRM-LURJTMIESA-N	278.230	2.628	0	50	CFAA	
CCCc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1	4938659	KRGAPZCYQYELMG-UHFFFAOYSA-N	277.755	2.988	0	50	CFAA	
Cc1nn(C)c(Cl)c1CN1CC2CC1(C(F)(F)F)C2	839193020	SECOJWUCORDTEJ-UHFFFAOYSA-N	293.720	2.909	0	50	CFAA	
COc1ccc2c(c1)CCN(CCCSC)C2	215440653	VIPJWSAYNFRUIT-UHFFFAOYSA-N	251.395	2.806	0	50	CFAA	
C[C@H]1SCCn2c(CCc3nc4ccccc4[nH]3)nnc21	1775981916	DTYRRMQXTWSNHX-SNVBAGLBSA-N	299.403	2.747	0	50	CFAA	
Cc1nc(COc2cccc(Cl)c2)n([C@@H]2CCOC2)n1	1772815483	MIXBHTPMFKCFRP-GFCCVEGCSA-N	293.754	2.780	0	50	CFAA	
COc1cccc(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)c1	5573785	UGOAGCAVPCSLHF-SOUVJXGZSA-N	293.407	2.698	0	50	CFAA	
O[C@@H]1/C(=C/c2c(F)cccc2Cl)N2CCC1CC2	12956073	VFXZDJWKCIRXPG-MQJVFOOVSA-N	267.731	2.907	0	50	CFAA	
CCOc1ccccc1OC/C=C/Cn1ccnc1	16623295	HOUVMRZJYBAQEZ-AATRIKPKSA-N	258.321	2.917	0	50	CFAA	
Cc1ccc(C)c(C(=O)N2CCN(c3ccccn3)CC2)c1	18221726	XRUAHDLFZFDPEJ-UHFFFAOYSA-N	295.386	2.661	0	50	CFAA	
COc1ccc(CC[C@@H](C)N(C)CCN(C)C)cc1	19636663	HAZUIYBYHVIOTO-CQSZACIVSA-N	264.413	2.510	0	50	CFAA	
CC[C@@H](NC(=O)Cc1ccsc1)c1ccncc1	158343097	YKZRBMDYJDPMLT-CYBMUJFWSA-N	260.362	2.953	0	50	CFAA	
O=C1NCCC[C@H]1Sc1nc2ccc(Cl)cc2[nH]1	335336455	JVOUOTJMIIOSCR-SNVBAGLBSA-N	281.768	2.587	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CCCc3ccccc32)nc(O)n1	241930374	UIALXMYQXDRAHA-ZDUSSCGKSA-N	283.331	2.549	0	50	CFAA	
NC(=O)c1cc(Br)cc(C(F)(F)F)c1F	575689932	MXCHCSXXTHJRFH-UHFFFAOYSA-N	286.022	2.706	0	50	CFAA	
COc1ccc(C(=O)N2C[C@@H](C)OCC2(C)C)cc1Cl	585085750	NEEWRWHVKYDWCX-SNVBAGLBSA-N	297.782	2.988	0	50	CFAA	
Cc1cc(OCc2nc(C3CNC3)no2)cc(C)c1Cl	1875266430	XZJIGTXJRDIWDH-UHFFFAOYSA-N	293.754	2.606	0	50	CFAA	
CC(C)(C)OC(=O)c1ccc(N2CCC(CO)CC2)cc1	1857777699	KOLFROKCTDISHC-UHFFFAOYSA-N	291.391	2.851	0	50	CFAA	
ClC1(Cl)C[C@H]1CN1CCC[C@@H](c2cc[nH]n2)C1	916740322	SCAZFEZEICKVIF-ZJUUUORDSA-N	274.195	2.783	0	50	CFAA	
CCc1noc([C@H]2CC[C@H](Nc3ncccn3)CC2)n1	923777539	PCOIEUQZEQXCBR-XYPYZODXSA-N	273.340	2.560	0	50	CFAA	
COc1cc([C@H](C)NC[C@@H]2CCC[C@H]2O)ccc1F	251792856	WLUQUQJDNNPQAT-VHRBIJSZSA-N	267.344	2.646	0	50	CFAA	
CC1(C)CC[C@@H](N2CCN(c3ccccn3)CC2)C1	347350302	MZLDOHIWRIEJKY-CQSZACIVSA-N	259.397	2.782	0	50	CFAA	
Oc1cc(CSC[C@@H](O)c2ccccc2)ccn1	2325867390	UQKYBNGOJZZCDD-CYBMUJFWSA-N	261.346	2.754	0	50	CFAA	
CN(C(=O)O[C@@H]1CCOC1)c1ccc2ccccc2n1	914132661	UJEHAKKNHRSIAP-GFCCVEGCSA-N	272.304	2.597	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)NCC(=O)C(C)C	135108100	DYUBQAFBVLJQKH-GHMZBOCLSA-N	265.378	2.501	0	50	CFAA	
COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C1	186929	VEUGZJDHRADQHC-UHFFFAOYSA-N	299.248	2.889	0	50	CFAA	
COc1ccccc1[C@@]1(CCN)CCOC(C)(C)C1	244179	XVIFVXYPSCNQJH-INIZCTEOSA-N	263.381	2.871	0	50	CFAA	biogenic
COP(=O)(CC(=O)COc1cccc(Cl)c1)OC	2570002	ZNPUZMPUXAFKQZ-UHFFFAOYSA-N	292.655	2.774	0	50	CFAA	
CCOC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1	2885101	XYDXMUWBKMWOFK-UHFFFAOYSA-N	273.691	2.761	0	50	CFAA	
COc1ccccc1CC(=O)Nc1nnc(C2CC2)s1	3524240	IKACNNWNPYLWKO-UHFFFAOYSA-N	289.360	2.605	0	50	CFAA	
CC(C)CC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O	3670688	JXWFSQDMFLCMSV-UHFFFAOYSA-N	275.352	2.616	0	50	CFAA	biogenic
Cn1c(=O)n(C)c2cc(CNC3CCCCCC3)ccc21	4993763	OBIXQJMSLHKMAB-UHFFFAOYSA-N	287.407	2.689	0	50	CFAA	
CCCCOc1cccc(C(=O)N2CCCN(C)CC2)c1	6699605	GQVATANSQFAQPV-UHFFFAOYSA-N	290.407	2.643	0	50	CFAA	
COc1ccc(NC(=O)N[C@@H](c2ncc[nH]2)C(C)C)cc1	225838016	CVFAEKYFVCVONQ-CYBMUJFWSA-N	288.351	2.937	0	50	CFAA	
Oc1ncnc2scc([C@@H]3COc4ccccc4O3)c12	8660995	BFZJGFQSMYAJRC-NSHDSACASA-N	286.312	2.909	0	50	CFAA	
CCNC(=O)c1ccc(OCC)c(Br)c1	8723054	IDNDNQNOMIDXTQ-UHFFFAOYSA-N	272.142	2.598	0	50	CFAA	
O=C1/C(=C\c2ccccc2O)NC(=S)N1c1ccccc1	100053301	XKXFPZYLRIRUBX-JLHYYAGUSA-N	296.351	2.654	0	50	CFAA	
Cc1cccc(CS(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1	103408742	LUSYCYKRKGPMMX-QEJZJMRPSA-N	279.405	2.603	0	50	CFAA	
Cc1cccc(CNC(=O)c2csc3cncn23)c1	347560219	NICXHSKAPCQZKF-UHFFFAOYSA-N	271.345	2.634	0	50	CFAA	
c1coc(CN2CCc3nc(C4CC4)ncc3C2)c1	139415639	UDQYFJJTOVYZJL-UHFFFAOYSA-N	255.321	2.505	0	50	CFAA	
CC(C)(C)[C@@H](CN1CCCC1)N1Cc2ncccc2C1=O	65532006	DIEDTDJUEXXURW-OAHLLOKOSA-N	287.407	2.548	0	50	CFAA	
O=C(N1C[C@H]2CC[C@H]1C2)C1(c2cccc(F)c2)CC1	115040225	ISTJMCSIMLOINW-FZMZJTMJSA-N	259.324	2.868	0	50	CFAA	
Cc1ccsc1CN(C)C(=O)c1cnn2ccccc12	67757331	XFSIOXAEYGBTJZ-UHFFFAOYSA-N	285.372	2.976	0	50	CFAA	
c1ccc2c(N3CCCC3)nc(N3CCCC3)nc2c1	368262	VGDXTDLSFZUVNN-UHFFFAOYSA-N	268.364	2.830	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](COc2ccccn2)C1	39954470	XVPCQBRLKDMERR-LBPRGKRZSA-N	278.352	2.717	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N[C@H](CO)C(C)(C)C	253418226	MSIQAAKJTWCMFY-CYBMUJFWSA-N	267.369	2.848	0	50	CFAA	
Cc1cc([C@@H]2CCCN(C[C@@H]3CCC=CO3)C2)[nH]n1	283059134	PLCBVCHNKWYEGK-KGLIPLIRSA-N	261.369	2.590	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C(=O)c2ccoc2C)no1	31159776	MZIDAGFBTOQOQV-ZDUSSCGKSA-N	260.293	2.862	0	50	CFAA	
COCC(C)(C)CNC(=O)NCCc1cccc(Cl)c1	487551235	STWHKFYHPGXATP-UHFFFAOYSA-N	298.814	2.854	0	50	CFAA	
COCCN1CCN(Cc2cc3ccccc3s2)CC1	122990337	UKVLOGGORQYKPX-UHFFFAOYSA-N	290.432	2.665	0	50	CFAA	
C[C@H]1CC[C@]2(CCN(c3ncnc4[nH]ccc34)C2)C1	370334727	NSCYSAGOTKLVHE-NHYWBVRUSA-N	256.353	2.974	0	50	CFAA	
CN1CCC(Oc2ccccc2NC[C@@H]2CCOC2)CC1	32597988	XWBXMICAXIHWJP-AWEZNQCLSA-N	290.407	2.608	0	50	CFAA	
CC(=O)c1c(C)cccc1NC(=O)[C@@H]1OCC[C@@H]1C	157975590	WPUYQVOSHAVJDJ-IINYFYTJSA-N	261.321	2.561	0	50	CFAA	
CCN(CC)[C@@H](CNCC1CCN(C)CC1)c1ccco1	32592837	HUKCKZLKRYNABC-INIZCTEOSA-N	293.455	2.594	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2cccc(F)c2)cc1	72119437	BFAUQBHPZQJNIA-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
Cc1noc(C)c1C(C)(C)NC(=O)Cc1ccsc1	286248848	CCSVFFHAPXPAFW-UHFFFAOYSA-N	278.377	2.947	0	50	CFAA	
CCCc1c(C(=O)O)c(=O)cc(C)n1Cc1ccccc1	72446972	HFCJGYBJMRFZJX-UHFFFAOYSA-N	285.343	2.856	0	50	CFAA	
CC(C)(C)C(=O)NCc1ccc(-n2ccnc2)cc1	49344859	QYMPOQGNSMIMHF-UHFFFAOYSA-N	257.337	2.535	0	50	CFAA	
COc1ccc(C(=O)N2C[C@H](C(=O)O)c3ccccc32)cc1	177474183	HECNTOCSJSCRIF-AWEZNQCLSA-N	297.310	2.524	0	50	CFAA	
Cc1ccc(CN2CCC[C@@H](n3cncn3)C2)cc1C	179468776	CGQMFUISWZMSLZ-MRXNPFEDSA-N	270.380	2.732	0	50	CFAA	
Cc1cc2cccc(C(=O)N3CCSCC3)c2o1	97653968	KBZYRVFDQOCZMH-UHFFFAOYSA-N	261.346	2.930	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)CCn1cnc2ccccc21	244633554	GEVQCIQMHJEYBP-OAHLLOKOSA-N	287.407	2.927	0	50	CFAA	
CNc1nc(CN2C[C@H]3CC=C(C)C[C@H]3C2)cs1	252490538	KWSULNDLVHGYCV-NEPJUHHUSA-N	263.410	2.973	0	50	CFAA	
Cc1cccc(N(C)C(=O)c2ncoc2C2CCNCC2)c1	864235303	QDDBJVFFUURKGZ-UHFFFAOYSA-N	299.374	2.727	0	50	CFAA	
CSC[C@@H](C)NCCCc1nc2ccccc2n1C	534667861	GAIFVZCIHOTDOH-GFCCVEGCSA-N	277.437	2.847	0	50	CFAA	
Cc1ocnc1CNC(=O)N1C[C@H](C)[C@H]2CCCC[C@H]21	273064715	MARMPAKVWLLJEK-ZKYQVNSYSA-N	277.368	2.703	0	50	CFAA	
CC(C)(C(=O)Nc1ccc(C(=O)O)cc1)[C@@H]1CCCCO1	630102006	XZAQLSFCAZVHMT-ZDUSSCGKSA-N	291.347	2.919	0	50	CFAA	
CC1=CC(C)(C)NC(Nc2nc(C)c3ccccc3n2)=N1	575443669	HAGPVMDMMZNVNH-UHFFFAOYSA-N	281.363	2.992	0	50	CFAA	
CC[C@H](O)Cn1ncnc1-c1cccc(C)c1Cl	822619909	GGFCRYISITYNDT-JTQLQIEISA-N	265.744	2.678	0	50	CFAA	
CCS(=O)(=O)Nc1ccc2oc(C(F)(F)F)nc2c1	585136557	KMIDCVQDEWCKPJ-UHFFFAOYSA-N	294.254	2.608	0	50	CFAA	
CC(C)(C)N1C(=O)c2cc(C(F)(F)F)ccc2[C@@H]1O	65337336	VHSMYVDQIMNFGA-JTQLQIEISA-N	273.254	2.951	0	50	CFAA	in-vitro
Cc1ccc(-c2noc(C[C@H]3CCN(C)C3)n2)cc1F	874435447	SRFGTOLRTIRRAV-LLVKDONJSA-N	275.327	2.678	0	50	CFAA	
CC(C)Oc1ccc2c(c1)CCCN2C(=O)c1cn[nH]c1	1875274504	FFALPHGGAOIVMU-UHFFFAOYSA-N	285.347	2.790	0	50	CFAA	
C[C@H](NCc1ccc2cc(O)ccc2c1)c1nncn1C	952867785	RQOOVVAOGZZGIX-NSHDSACASA-N	282.347	2.525	0	50	CFAA	
CCc1ccc(CN2CC[C@H](C)C[C@@H]2C(=O)OC)o1	170599912	JZBNXVZIGLQLSZ-SMDDNHRTSA-N	265.353	2.616	0	50	CFAA	
CCCc1cccc(CN[C@H](CCSC)C(=O)O)c1	170612793	XQHXCDLPKIVMBL-CQSZACIVSA-N	281.421	2.935	0	50	CFAA	
c1cc2nonc2cc1CSC1CCOCC1	408518468	JMYDIDHGJRGPJJ-UHFFFAOYSA-N	250.323	2.635	0	50	CFAA	
CCCCO[C@H]1C[C@@H](NC(=O)c2snnc2C)C1(C)C	190551310	OETQDHAEUIPDDD-MNOVXSKESA-N	297.424	2.560	0	50	CFAA	
COc1cccc2c(N3CCC(C4(O)CC4)CC3)nccc12	651379171	ULPOLQSKHHRQRX-UHFFFAOYSA-N	298.386	2.985	0	50	CFAA	
Nc1cccc(CN2CC[C@]3(C2)OCc2ccccc23)c1	660299275	DVYCULPJUCXQSG-GOSISDBHSA-N	280.371	2.900	0	50	CFAA	
CC(C)(O)[C@H]1CCN(c2nccc3ccccc23)C1	721841454	ZWJRIPFXPBWDMN-ZDUSSCGKSA-N	256.349	2.832	0	50	CFAA	
Fc1ccc(OCCNC2CSCCSC2)cc1	1506410756	WXKYVMLKJJRJMI-UHFFFAOYSA-N	287.425	2.643	0	50	CFAA	
CCc1c(C)nn(C)c1NC(=O)c1cccc2c1CCC2=O	1506406979	QGPVKUCVRSQMTH-UHFFFAOYSA-N	297.358	2.672	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2cccs2)c1	123470	RFPQYGOPRGDKRL-UHFFFAOYSA-N	261.302	2.787	0	50	CFAA	
C[C@H]1COc2ccc(C(=O)NCc3ccncc3)cc21	1615582556	FDTOXKZTGWUQAG-NSHDSACASA-N	268.316	2.508	0	50	CFAA	
COC1(OC)C=CC(OC)(OC)C(C(C)(C)C)=C1	5187130	QRNHSFLVOLRNBF-UHFFFAOYSA-N	256.342	2.507	0	50	CFAA	
C[C@H]1CCCC[C@H]1NC(=O)Cn1cnc2ccccc21	5199056	IEWBANBMHYREDX-QWHCGFSZSA-N	271.364	2.731	0	50	CFAA	
CCNCC[C@@H]1CCC(=O)N1C[C@H](C)c1ccccc1	14967653	WMGSOPJTXJGKJJ-HOCLYGCPSA-N	274.408	2.781	0	50	CFAA	
CCCCc1ccc(C(=O)N2CCN(CC)CC2)cc1	16602620	FSIWCTVCTLUCKI-UHFFFAOYSA-N	274.408	2.807	0	50	CFAA	
O=c1ccnc(SCc2ccc(Br)cc2)[nH]1	17946270	LUKRORLTOHFWQP-UHFFFAOYSA-N	297.177	2.825	0	50	CFAA	
CO[C@@H](C(=O)N(C)CCC1CCOCC1)c1ccccc1	154355283	DTVZWIGJMZCDCC-MRXNPFEDSA-N	291.391	2.649	0	50	CFAA	
c1c[nH]c([C@H]2CCCN2Cc2nnc(C3CC3)n2C2CC2)n1	367783410	LYLUMSPOGYSSSS-CYBMUJFWSA-N	298.394	2.551	0	50	CFAA	
C=CC(=O)N(CC)CC(=O)N[C@H](C)c1ccc(C)c(C)c1	900128955	BNTAIVPRUNUOCP-CQSZACIVSA-N	288.391	2.515	0	50	CFAA	
C[C@H](C(=O)NC(C)(C)C)N1CC[C@@H](c2ccccc2)C1	229720213	JQVZWPFQFLTYMJ-UKRRQHHQSA-N	274.408	2.779	0	50	CFAA	
CCOC(=O)[C@H]1CCCc2sc(-c3cnn(C)c3)nc21	129959925	RQKVWEIZGYZDDW-JTQLQIEISA-N	291.376	2.527	0	50	CFAA	
O=CNCCc1nc2ccccc2n1CCc1ccccc1	4810501	IMCKZAWPFMUGMD-UHFFFAOYSA-N	293.370	2.568	0	50	CFAA	
O[C@@H]1CC[C@H](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1	2325755320	JNVGUGBOYHSUKL-VHSXEESVSA-N	286.310	2.576	0	50	CFAA	
CN(C(=O)c1ccc(CC2CC2)s1)c1cn[nH]c1	2325766310	XPULMMZPLXHDSJ-UHFFFAOYSA-N	261.350	2.700	0	50	CFAA	
CC(=O)O[C@@H](C(=O)Nc1cccc(C)n1)c1ccccc1	216303	GGQDPZOOTQVLHO-OAHLLOKOSA-N	284.315	2.633	0	50	CFAA	
CCOC(=O)COc1cc(C)c(NC(C)=O)c(C)c1C	389060	NDJGMZGYTUFQIN-UHFFFAOYSA-N	279.336	2.512	0	50	CFAA	
Cc1[nH]c(C)c(C(=O)NCc2ccccc2)c(=O)c1Cl	389283	UKZMGRLLZWIMKW-UHFFFAOYSA-N	290.750	2.575	0	50	CFAA	
CC(=O)NC(=O)N[C@H](Cc1ccccc1)c1ccccc1	394242	CRNDPVVMMQFYIS-MRXNPFEDSA-N	282.343	2.816	0	50	CFAA	
CC(C)(C)c1ncc(CN2[C@H]3CCC[C@@H]2C[C@H](O)C3)cn1	2356158075	CAHLJTGGDIZDMJ-FICVDOATSA-N	289.423	2.652	0	50	CFAA	
COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)O)c3C)C2)cc1	4869953	UMRAQPSYGCONKZ-NSHDSACASA-N	299.326	2.943	0	50	CFAA	
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccon2)c1C	6502348	XZKSVLSVEPVBGY-UHFFFAOYSA-N	280.349	2.709	0	50	CFAA	
COc1cccc(-c2cc(=O)n3c(nc4ccccc43)[nH]2)c1	100134834	BUZRSLJHIHZWDE-UHFFFAOYSA-N	291.310	2.851	0	50	CFAA	
COc1ccccc1-c1ccnc2nc(SC)nn12	57530947	ULUWCCBKZREMEH-UHFFFAOYSA-N	272.333	2.522	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)CC1=CCNCC1	55414042	ACEKPCQJUVAYBI-RMKNXTFCSA-N	284.403	2.858	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(Cc1nccn1-c1ccccc1)CC2	248844393	MSJGOCPLWQIKTP-RDJZCZTQSA-N	296.418	2.541	0	50	CFAA	
c1cnc2c(SCCN3CCOCC3)cccc2c1	22534920	MKWRNRDNGGXQSB-UHFFFAOYSA-N	274.389	2.659	0	50	CFAA	
CCC[C@@H]1SCCN1C(=O)c1ccc(C)nc1	118651689	TVKATJRFMWJDMY-LBPRGKRZSA-N	250.367	2.705	0	50	CFAA	
CCCCc1cn(CC2CCN(c3ccncc3)CC2)nn1	63871975	YSGJNLKHBRILCR-UHFFFAOYSA-N	299.422	2.932	0	50	CFAA	
C[C@@]1(CCc2c[nH]c3ccccc23)NCCc2[nH]cnc21	67921025	DQTNKRMJQKBGEA-KRWDZBQOSA-N	280.375	2.885	0	50	CFAA	
C[C@H](CC(=O)N1CCC[C@H]1c1nncn1C)c1ccccc1	120769752	KQFDBNUCDJTXGG-HIFRSBDPSA-N	298.390	2.672	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1OCCN(C)[C@@H]1CCCC[C@H]1O	426206174	PARJXTOAINQEGO-FPCVCCKLSA-N	269.429	2.817	0	50	CFAA	
CCCN(Cc1ccc(F)cc1)C(=O)c1cnccn1	67855083	DDMPVXUXLOZTQT-UHFFFAOYSA-N	273.311	2.668	0	50	CFAA	
NCC(=O)Nc1ccc(OCCCc2ccccc2)cc1	32129961	VYGAXWOTFRIDEE-UHFFFAOYSA-N	284.359	2.595	0	50	CFAA	
Cc1ccc(C(=O)Nn2ccc3cccnc32)cc1	4052133	BDQDVBJQBNRFBF-UHFFFAOYSA-N	251.289	2.729	0	50	CFAA	
CC(=O)c1ccc(N[C@H](C)c2nncn2C(C)C)nc1	32587305	ITIGBZYBTKKBCQ-SNVBAGLBSA-N	273.340	2.630	0	50	CFAA	
O=C(c1ccc(F)cc1)C(F)(F)Br	307272277	DXNFJXGPTGNEGE-UHFFFAOYSA-N	253.017	2.996	0	50	CFAA	
NC1(C(=O)N2CCC[C@H](CCc3ccccc3)C2)CCC1	71761411	XZMFRDFUVZCKGF-MRXNPFEDSA-N	286.419	2.739	0	50	CFAA	
C[C@@H]1OCC[C@]12CN(C(=O)CCC1CCCC1)C[C@@H](C)O2	328587890	HSEMYPXPNRAIPD-KEYYUXOJSA-N	295.423	2.752	0	50	CFAA	
Cc1ccccc1[C@@H]1CN(CCCC(=O)O)[C@H](C)CO1	173830043	MRTKJPYNEPNDJV-HIFRSBDPSA-N	277.364	2.622	0	50	CFAA	
Cc1ccc(S(=O)(=O)N[C@H](C)Cc2ccccc2)cc1	39434783	FQCCMNNCPYSHFV-CQSZACIVSA-N	289.400	2.905	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)c2cc(C)nc(C)c2)c1	215977015	LDNOIBYQTDEJLX-UHFFFAOYSA-N	283.375	2.982	0	50	CFAA	
COCCN(C(=O)c1occc1C(C)C)[C@H]1CCO[C@H]1C	240333673	FERNHVSNEAPVKE-JSGCOSHPSA-N	295.379	2.669	0	50	CFAA	
C[C@H](NC(=O)C1(C)CCC1)c1ccc(OCC(=O)O)cc1	262938836	GMPASWKAKIURNK-NSHDSACASA-N	291.347	2.517	0	50	CFAA	
Cc1cnn(C2CCN(C(=O)OCC(F)(F)F)CC2)c1	369250161	NSSVZKKZQYRGEV-UHFFFAOYSA-N	291.273	2.527	0	50	CFAA	
CCn1nc(C)c(CN2CC(c3cccnc3)C2)c1C	72164366	LLPTVZGIZHMMEB-UHFFFAOYSA-N	270.380	2.514	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H](NC(=O)[C@@H]1CCNC1)c1ccc(Cl)cc1	237353824	XMGNJZUBFMIIDW-DWZYQQQCSA-N	292.810	2.763	0	50	CFAA	
NC(=O)c1ccc(-c2ccc(-c3nnc(N)s3)cc2)cc1	32577806	IGHYTBZBUUPPCV-UHFFFAOYSA-N	296.355	2.553	0	50	CFAA	
Cc1nc(C)c(Cn2ccnc2-c2[nH]cnc2C)s1	77356135	AUTJLPYEAMVWDA-UHFFFAOYSA-N	273.365	2.703	0	50	CFAA	
CC(C)(C)c1cc2c(NC[C@@H]3CCC[C@H]3O)nccn2n1	129552583	GUFYSRGIBAMKOA-WCQYABFASA-N	288.395	2.600	0	50	CFAA	
CSCC(=O)N1CCC(Oc2ccc(F)cc2)CC1	77357959	GUTMRCXPRGHAQS-UHFFFAOYSA-N	283.368	2.559	0	50	CFAA	
CCc1nc2cc(CC[C@@H]3CCS(=O)(=O)C3)ccc2o1	77523982	KZDBISWNZJIIOV-GFCCVEGCSA-N	293.388	2.758	0	50	CFAA	
CCn1ccnc1CN(C)Cc1cc(C)cc(C)n1	215033816	HLJUUKYGVKPWEQ-UHFFFAOYSA-N	258.369	2.547	0	50	CFAA	
O=C1CN(Cc2ccc(F)cc2)CCN1c1ccccc1	82108594	LCZKWKMJXUKPIM-UHFFFAOYSA-N	284.334	2.675	0	50	CFAA	
COc1ccccc1CNCCc1ccc2c[nH]nc2c1	341341416	KXPHTUHMKOTESU-UHFFFAOYSA-N	281.359	2.904	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@H]2c2cccc(F)c2)c1	179033123	LGUWEWPAXFBGES-AWEZNQCLSA-N	273.311	2.537	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC(C)(C)[C@@H]2C2CC2)nn1C	291078593	JPIVFDSTLYGZII-AWEZNQCLSA-N	275.396	2.804	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccc(C)nn1)C2	95356407	MDIWSWKYWWVIRS-GFCCVEGCSA-N	270.332	2.587	0	50	CFAA	
O=c1cc(CCCCOCc2ccccc2)cc[nH]1	91779279	YYGFLMBGGISNSA-UHFFFAOYSA-N	257.333	2.914	0	50	CFAA	
Cc1nc2cc(Br)c(F)c(F)c2n1C	95495618	NFTZXGHDKCPZIG-UHFFFAOYSA-N	261.069	2.922	0	50	CFAA	
Cc1ocnc1C(=O)NC(C)(C)Cc1ccc(F)cc1	97602383	CBXPBUWEUYJACK-UHFFFAOYSA-N	276.311	2.873	0	50	CFAA	
c1ccc2c(c1)C[C@H](CNC1CSCCSC1)CO2	95524486	BPOFICDASSKJIH-GFCCVEGCSA-N	295.473	2.676	0	50	CFAA	
CSc1n[nH]c(-c2cccc([C@@H](C)N(C)C)c2)n1	96152737	WDYZKHLLYIVFQZ-SECBINFHSA-N	262.382	2.816	0	50	CFAA	
Cn1c(Br)nc(Br)c1Cl	242400335	AUVGIZJFYFUTNW-UHFFFAOYSA-N	274.343	2.599	0	50	CFAA	
C[C@@H]1CCc2ccccc2N1C(=O)[C@@H]1C[C@H]1c1cnn(C)c1	245338703	NXXJHIHWSYXIAO-UHOFOFEASA-N	295.386	2.892	0	50	CFAA	
CC1=C[C@@H]2[C@@H](C(C)=C1O)[C@H]1C=C[C@@]2(C)C(=O)[C@]1(C)O	248012137	JHOZTHANDINZKA-ZTJZGAFRSA-N	260.333	2.537	0	50	CFAA	
CC(C)NCc1cc(-c2ccc(N(C)C)cc2)n[nH]1	725264661	CULBMHDVKIXERS-UHFFFAOYSA-N	258.369	2.641	0	50	CFAA	
CN(C)c1ccc(NC(=O)CN2CCCCC2)cc1Cl	828047873	WEANQVQAYAJHTL-UHFFFAOYSA-N	295.814	2.830	0	50	CFAA	
C[C@@H](Cc1cccs1)n1cnc2cccnc2c1=O	584898176	QCWUQKFQQDRDDN-JTQLQIEISA-N	271.345	2.657	0	50	CFAA	
CCc1nccn1CCCNC(=O)[C@H]1CCc2ccccc21	670456695	PMVQGRFXXRNPEP-INIZCTEOSA-N	297.402	2.682	0	50	CFAA	
O=C(c1ccoc1)N1CCCN(CC2=CCCCC2)CC1	670452753	DORUKECXDYNEIM-UHFFFAOYSA-N	288.391	2.928	0	50	CFAA	
COCC[C@H]1CCCN(CCCn2cccc2)C1	670449741	WXQOZCANFBJADY-OAHLLOKOSA-N	250.386	2.627	0	50	CFAA	
COc1cc(F)c(CN2CC[C@@H](C(C)(C)O)C2)c(F)c1	670465986	NWXWVFBWHJDPHW-SNVBAGLBSA-N	285.334	2.566	0	50	CFAA	
CCN1CC[C@H](N[C@@H]2CC(C)(C)OC2(C)C)C[C@H]1C	685939688	WFXWISMKVMFDQC-HZSPNIEDSA-N	268.445	2.795	0	50	CFAA	
C=CC(=O)N(Cc1cc2c(o1)CCCC2)C[C@H]1CCCO1	1875388517	FFUSLIYWIZETHB-CQSZACIVSA-N	289.375	2.852	0	50	CFAA	
CC(C)C[N@]1C[C@H]1COc1ccc2c(c1)C[C@H](C)O2	1875378639	IPJAIZXQPBMARS-RVSPLBMKSA-N	261.365	2.729	0	50	CFAA	
CCn1cc(NC(=O)Nc2ccccc2C2CC2)nn1	1875297499	TXXZZFWTCOYGOC-UHFFFAOYSA-N	271.324	2.819	0	50	CFAA	
COC(=O)c1cc(C)c2c(c1)CCCN2C(=O)[C@@H]1CC12CC2	1775985023	QKFCHDBLVSUQGW-AWEZNQCLSA-N	299.370	2.861	0	50	CFAA	
CC(C)CCNC(=O)c1ccccc1-c1ncc[nH]1	1775993121	AHIHMEOLBWUQBL-UHFFFAOYSA-N	257.337	2.853	0	50	CFAA	
COCc1cc(-c2cc(C(=O)O)c(OC)nc2C)cs1	630576447	HPTGMAYAUDUSQA-UHFFFAOYSA-N	293.344	2.972	0	50	CFAA	
COC(=O)[C@H](C)C(=O)c1cc(Cl)cc(Cl)c1	300344603	OYNMPHQDXGDWTG-ZCFIWIBFSA-N	261.104	2.985	0	50	CFAA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc3ncccc3c2)C1	408222064	OCLFXKQTYPKFLD-GFCCVEGCSA-N	290.388	2.655	0	50	CFAA	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1cc(Cl)ccc1F	170604850	ZLWPKUBIGDUYCS-RYUDHWBXSA-N	293.725	2.930	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@@H]1CCCO[C@H]1C(C)C	408474951	ZZVCPPHTAQIQLW-RISCZKNCSA-N	280.368	2.935	0	50	CFAA	
O=C(c1cscn1)N(c1ccccc1)[C@H]1CCOC1	192080161	QNKWXSVOZOGBGG-LBPRGKRZSA-N	274.345	2.579	0	50	CFAA	
COc1ccc(Cl)c(CN2CCCC[C@@]2(C)C(N)=O)c1	192186379	OWJTWXREHWIELS-HNNXBMFYSA-N	296.798	2.579	0	50	CFAA	
CCN(Cc1ccoc1)[C@H](C(=O)O)c1ccsc1	652408324	ZLAJVZPSUKPYSE-LBPRGKRZSA-N	265.334	2.989	0	50	CFAA	
CC1(C)CC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1	665120834	HQMZMOKSJYPULR-HNNXBMFYSA-N	290.382	2.911	0	50	CFAA	
C[C@@H](NC[C@@]1(C)C[C@@H]1c1ccccc1)c1ncn(C)n1	583651265	JSILQROFUVGYHF-XNRPHZJLSA-N	270.380	2.660	0	50	CFAA	
Cc1nc(NC(=O)NCCc2ccncc2C)cs1	584908371	LQARCBPOEFRDIV-UHFFFAOYSA-N	276.365	2.519	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C)nc1O	1506415527	PAYFGIVHKFOEIP-AWEZNQCLSA-N	285.347	2.714	0	50	CFAA	
CCCC(=O)N[C@@H]1COC[C@H]1Cc1ccnc2ccccc12	1529166881	BZAHMOKBLKRURS-RHSMWYFYSA-N	298.386	2.709	0	50	CFAA	
Cc1cc([C@@H](C(=O)O)N(C)CC(F)(F)F)ccc1F	1529188753	BRVOFQCOQUGCHS-JTQLQIEISA-N	279.233	2.754	0	50	CFAA	
Cc1cnnc(N2CCC(N3CCCCC3)CC2)c1C	1857675252	PJLZVDWSXZQJPN-UHFFFAOYSA-N	274.412	2.548	0	50	CFAA	
CCCCOCCOC1CCC2(CC1)OCCO2	129553569	UPRGWHWAWMWKLG-UHFFFAOYSA-N	258.358	2.505	0	50	CFAA	
O=C(OCC1CCOCC1)c1cccc2[nH]ccc12	757048168	BNJDTRGYRLGIGX-UHFFFAOYSA-N	259.305	2.751	0	50	CFAA	
CC(=O)NC(C)(C)c1noc(/C(F)=C(\C)C2CC2)n1	1616038061	RRXNULNEFQCVBM-YFHOEESVSA-N	267.304	2.551	0	50	CFAA	
CCc1ccc(N[C@@H]2CC(=O)N(C3CCCC3)C2=O)cc1	5016139	FHTIJHIIVZMODW-OAHLLOKOSA-N	286.375	2.731	0	50	CFAA	
C[C@H](NC[C@H](O)COc1ccccc1)c1ccccc1	5171583	RXEDPFOIQRFAIZ-HOCLYGCPSA-N	271.360	2.777	0	50	CFAA	
c1cncc([C@@H]2C[C@@H](c3cccs3)n3ncnc3N2)c1	13124642	QPUPDBSXHIWXRX-RYUDHWBXSA-N	283.360	2.881	0	50	CFAA	
CCc1ccccc1N1C[C@@H](C(=O)N[C@H](C)CC)CC1=O	16577946	IKZZBMMGROEHJO-OCCSQVGLSA-N	288.391	2.517	0	50	CFAA	
COc1ccc(CN(C)C[C@@H](O)c2ccccc2)cc1	16662608	NJFPPZNECNORBX-QGZVFWFLSA-N	271.360	2.861	0	50	CFAA	
O=c1[nH]c(C=Cc2ccccc2F)nc2cnccc12	1857528915	NZVNUSOPWVWXPU-UHFFFAOYSA-N	267.263	2.628	0	50	CFAA	
c1cncc([C@@H]2CN(c3cnc4ccccc4n3)CCO2)c1	1857675434	XWOAOPKRJRCCJU-INIZCTEOSA-N	292.342	2.603	0	50	CFAA	
Cc1noc([C@@H]2CCN(Cc3ccccc3OC3CC3)C2)n1	333680206	LCCVJCPKDRVLBQ-CQSZACIVSA-N	299.374	2.909	0	50	CFAA	
CCc1nnc([C@H](C)N2CC[C@H](Nc3ccccc3)C2)o1	111216011	UQENOGYBDKTRKV-JSGCOSHPSA-N	286.379	2.879	0	50	CFAA	
Cc1oncc1CN1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1	334483691	YPXIJCWIIFKHQA-IUODEOHRSA-N	294.301	2.569	0	50	CFAA	
CCCN1C[C@@H]2CC[C@H]1CN(c1ncccc1F)C2	248020359	UPBAIQKGYHVUPF-STQMWFEESA-N	263.360	2.531	0	50	CFAA	
Fc1cccc2c(NCC3CCOCC3)ncnc12	252491212	LJEMNLGAJNCSQT-UHFFFAOYSA-N	261.300	2.607	0	50	CFAA	
CNC(=O)c1ccc(CNc2cnc(C(C)(C)C)nc2)cc1	902189331	UQUFVGQDXIMPLD-UHFFFAOYSA-N	298.390	2.746	0	50	CFAA	
COc1ccc(CN[C@@H](c2nccn2C)C2CC2)cc1	127504054	SIZSDKIFETZTFR-OAHLLOKOSA-N	271.364	2.670	0	50	CFAA	
C[C@H](Cc1cccs1)NC(=O)c1ccc2c(c1)CNC2	156683375	OOSUCWURRIJAFY-LLVKDONJSA-N	286.400	2.712	0	50	CFAA	
CCc1ncnc(NC2CC(Cl)(Cl)C2)c1F	952995025	ANYFAYCFXJTOSY-UHFFFAOYSA-N	264.131	2.926	0	50	CFAA	
CC1(C)C[C@@H]1CCOC(=O)c1cccc2c1OCC(=O)N2	2325874479	NXIVBRGVUBSDKR-JTQLQIEISA-N	289.331	2.611	0	50	CFAA	
Cc1nnc(Nc2ccc(C(N)=O)cc2)c2ccccc12	238395	JSFJBTQMZUTPPI-UHFFFAOYSA-N	278.315	2.781	0	50	CFAA	
CC(C)c1nnc(NC(=O)Cc2cccs2)s1	249703	DSVGWXFTIKSNNE-UHFFFAOYSA-N	267.379	2.904	0	50	CFAA	
Fc1ccccc1NC(=S)NCc1ccco1	450656	YIOJTTVTJHFCBF-UHFFFAOYSA-N	250.298	2.905	0	50	CFAA	
O=C1CCC(=O)N1CC[C@H](c1ccccc1)c1ccco1	460444	UFLORANFTMPHAP-CQSZACIVSA-N	283.327	2.951	0	50	CFAA	biogenic
O=C(CCCOc1ccc(Cl)cc1)NC[C@H]1CCCO1	1773846	GJYSWKJUXJTIND-CQSZACIVSA-N	297.782	2.794	0	50	CFAA	
Cc1nn2cccnc2c1-c1ccc2cnn(C)c2c1	2356137354	WMLIRJWIEIAVTR-UHFFFAOYSA-N	263.304	2.591	0	50	CFAA	
O=C(COc1ccc(F)c(Cl)c1)Nc1nccs1	4805972	LPGCXQCNIJIMBH-UHFFFAOYSA-N	286.715	2.953	0	50	CFAA	
C1=C[C@H]2C[C@@H]1C[C@H]2c1nc(CCCN2CCCC2)no1	20453401	CJKXJUDNCMBBLA-HZSPNIEDSA-N	273.380	2.778	0	50	CFAA	
Cc1noc(C)c1C(=O)NC[C@@H]1CCN(c2ccccc2)C1	20858179	ULKBWXKXOXCARG-AWEZNQCLSA-N	299.374	2.548	0	50	CFAA	
Cc1noc(C)c1C(=O)NCC[C@@H]1C[C@@H]2C=C[C@H]1C2	20540555	DAZKTDZYTLJBOQ-FRRDWIJNSA-N	260.337	2.624	0	50	CFAA	
c1cnn(CCCN2CCO[C@@H](CC3CCCCC3)C2)c1	20999903	MTYYUSFKNCGMCR-KRWDZBQOSA-N	291.439	2.944	0	50	CFAA	
Cc1ccn2cc(CNC(=O)c3cc(C(C)C)on3)nc2c1	65456285	JDUWPTPUKXMIBM-UHFFFAOYSA-N	298.346	2.684	0	50	CFAA	
COc1cncc(-c2cccc(CN3CCOCC3)c2)c1	67642452	OLHKDFWHODFMTE-UHFFFAOYSA-N	284.359	2.589	0	50	CFAA	
CC[C@H](C[C@@H](C)CO)NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	252490236	KMWFYWWDKHEWMQ-BQDHKBFISA-N	293.382	2.843	0	50	CFAA	
COC(=O)[C@H]1CCN(c2ncnc3ccccc23)[C@H]1C(C)C	328596295	DCFVQEVPVXAGRM-ZFWWWQNUSA-N	299.374	2.654	0	50	CFAA	
Cc1ccc(C)c(C(=O)N[C@](C)(CC(=O)O)C(C)C)c1	262848717	DMJCQABPWLEJJL-MRXNPFEDSA-N	277.364	2.923	0	50	CFAA	
c1ccc2c(CN3CCNC[C@@H]3c3ccncc3)coc2c1	261926792	CIKKSEZYLHRSAO-QGZVFWFLSA-N	293.370	2.974	0	50	CFAA	
CCCc1ccc(-c2nccn2[C@@H]2C=CS(=O)(=O)C2)o1	72166937	LOYBQNSRNOIKAW-LLVKDONJSA-N	292.360	2.579	0	50	CFAA	
C[C@@H](c1ccc(-c2nccn2CCCO)cc1)N(C)C	71746934	UNDGTXBJZWWESJ-ZDUSSCGKSA-N	273.380	2.555	0	50	CFAA	
Cc1[nH]c(=O)c(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)c(C)c1C	82096463	BURONKQVWWZXTI-IHRRRGAJSA-N	288.391	2.609	0	50	CFAA	
CCCc1occc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O	263549974	VWXAFQTVCFAVKA-MJVIPROJSA-N	291.347	2.557	0	50	CFAA	
C[C@@H](NCc1cnn(Cc2ccccc2)c1)c1nccn1C	178437740	ZXYUDMAKNHRDDI-CQSZACIVSA-N	295.390	2.516	0	50	CFAA	
NC1CC(c2cc(NCC3=CCCCC3)ncn2)C1	220411853	KNWXDEXMLYMTSR-UHFFFAOYSA-N	258.369	2.594	0	50	CFAA	
CCOc1ccc(Br)c(C(=O)O)c1F	144608672	AMTAVRYIRXKBQJ-UHFFFAOYSA-N	263.062	2.685	0	50	CFAA	
CCc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	234172639	KRSDANYPYVMUDV-NZBPQXDJSA-N	285.343	2.710	0	50	CFAA	
CCCC[C@@H](c1cccnc1)n1cc(-c2nccn2C)nn1	91694370	RVADTGDKDKHUED-HNNXBMFYSA-N	296.378	2.853	0	50	CFAA	
Cc1ccc(NC(=O)NCCSC(F)(F)F)cn1	96137903	NUERJXRNWJILKU-UHFFFAOYSA-N	279.287	2.765	0	50	CFAA	
Cc1nc[nH]c1CN1CC[C@@H](c2ccc(F)cc2)C1	97815184	MNIIILWHHOCNEH-CYBMUJFWSA-N	259.328	2.847	0	50	CFAA	
COc1ccc(-c2ncccc2C(=O)N(C)C)cc1C	97775652	CIKICGUVAVXNIN-UHFFFAOYSA-N	270.332	2.767	0	50	CFAA	
Cc1nnc(CN2CCCC[C@H]2c2ccccn2)o1	244794561	QOXGWYPBOSXVEG-ZDUSSCGKSA-N	258.325	2.500	0	50	CFAA	
Cc1nc(C(=O)NCCCCc2ccccn2)cs1	244659816	HJFOGRPCJADKFQ-UHFFFAOYSA-N	275.377	2.599	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c2ccccc21	253600364	LSSLTWSJYGQDES-NLRBGTRBSA-N	257.333	2.704	0	50	CFAA	
CC[C@@H](CNC(=O)N(C)Cc1cccc(SC)c1)OC	534577206	JHNDUXXAMIZPPJ-ZDUSSCGKSA-N	296.436	2.975	0	50	CFAA	
c1ccc([C@H]2CCCN(CCn3cccn3)C2)cc1	299763362	ZTHLVHADICFCPS-INIZCTEOSA-N	255.365	2.763	0	50	CFAA	
C1CCCN(CCCCN[C@@H]2CCSC2)CC1	820385524	LRVZPZHWBWOHPE-CQSZACIVSA-N	256.459	2.738	0	50	CFAA	
Cc1ccc2nc(CN(C)C(=O)c3cc[nH]c3C)[nH]c2c1	584886435	BWYOHLRZCSJFJP-UHFFFAOYSA-N	282.347	2.780	0	50	CFAA	
CS[C@@H](C)CCN1CCN(Cc2cccc(O)c2)CC1	670446647	XGPJMTMQKMIOHQ-AWEZNQCLSA-N	294.464	2.651	0	50	CFAA	
CCC(=O)N1CCC[C@H](Nc2ccnc(C(C)(C)C)n2)C1	1057553169	AYHIMJIUBMMZSL-LBPRGKRZSA-N	290.411	2.587	0	50	CFAA	
O[C@@H](CNc1ccc(C(F)(F)F)cn1)c1cncs1	952994877	VTHGOFORPRJONE-QMMMGPOBSA-N	289.282	2.702	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1oc(C)nc1C	952963640	JOKBJMCBUXWXAW-CYBMUJFWSA-N	273.336	2.910	0	50	CFAA	
CCOc1cc(C(=O)N(C)CC2(c3ccccc3)CC2)[nH]n1	1412832332	VAZDBNRVJAKXGT-UHFFFAOYSA-N	299.374	2.612	0	50	CFAA	
O=C(Nc1c[nH]nc1C(F)(F)F)[C@H]1CCCSC1	1775984946	ZPJXJROFVXFZRA-LURJTMIESA-N	279.287	2.510	0	50	CFAA	
CCc1ncnc(N2CCC([C@@H]3CCCO3)CC2)c1F	275980559	IOCBOYGMOXTLGN-ZDUSSCGKSA-N	279.359	2.574	0	50	CFAA	
NCCC(=O)N(CCc1ccccc1)c1ccccc1	170673741	MAPLBYDYQILYLY-UHFFFAOYSA-N	268.360	2.611	0	50	CFAA	
O=C(c1ccc2n[nH]cc2c1)N1CCCC[C@H]1c1cc[nH]n1	552844471	XUPYSDIFTCVUJX-HNNXBMFYSA-N	295.346	2.653	0	50	CFAA	
O=C(Nc1ccc(-n2ccnn2)cc1)Nc1ccsc1	191381781	FCNPMDISSOWGEQ-UHFFFAOYSA-N	285.332	2.973	0	50	CFAA	
Cc1cccc(SC[C@@H](O)CC2(O)CCC2)c1	585120794	LLDWBZJBHAXIGU-LBPRGKRZSA-N	252.379	2.753	0	50	CFAA	
Cc1ncsc1CN(Cc1ccccn1)C(C)(C)CO	1529104854	VDYBEBIODQRUGB-UHFFFAOYSA-N	291.420	2.620	0	50	CFAA	
COC(=O)COc1cc2oc(=O)c(C)c(C)c2cc1Cl	1164273	LKKBRHOKCIXAMI-UHFFFAOYSA-N	296.706	2.615	0	50	CFAA	
CCCn1cc(CNc2nc(C)ncc2CC)cn1	1704298838	KPAOEFHZEUPJJO-UHFFFAOYSA-N	259.357	2.566	0	50	CFAA	
CCCC[C@@H](C)C(=O)N[C@H](CC)c1noc(C)n1	225696980	AKLPQVOSIBACAD-MWLCHTKSSA-N	253.346	2.772	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2ccc(Br)o2)C1	4113271	CTXBNJTVBQEXNL-QMMMGPOBSA-N	272.142	2.914	0	50	CFAA	
O=C(NCc1nc(C2CC2)cs1)[C@H]1C[C@H]1C1CC1	126009424	LQRZNOOLGBZAGQ-QWRGUYRKSA-N	262.378	2.683	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1	16576811	JGRUSDKIPIFXDJ-ZDUSSCGKSA-N	286.375	2.725	0	50	CFAA	
Cc1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(C)o1	16604067	BDIWLTPXJUFPDG-UHFFFAOYSA-N	290.407	2.987	0	50	CFAA	
O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cccs2)C1	104002095	GAKDAURDYYHCNR-STQMWFEESA-N	286.400	2.529	0	50	CFAA	
O=C1CCCCN1c1ccccc1Br	2524336	ZZYPUGCVOXMWPS-UHFFFAOYSA-N	254.127	2.966	0	50	CFAA	in-vitro
C[C@@H](C(=O)O)N1CCC(c2nc3c(s2)CCCC3)CC1	331531898	KPENSMGDUIWVMF-JTQLQIEISA-N	294.420	2.674	0	50	CFAA	
Cc1ccc(CN2CC[C@@](C(=O)O)(c3ccccc3)C2)cn1	848711775	VCFJJNUTKLIYLM-SFHVURJKSA-N	296.370	2.618	0	50	CFAA	
Cc1cnc2c(OC[C@H]3CCNC(=O)CC3)cccc2c1	902905017	MZYFVQRSEBLKBR-CYBMUJFWSA-N	284.359	2.838	0	50	CFAA	
Cc1ccc(F)c(Cc2noc(C[C@H]3CCN(C)C3)n2)c1	904086647	MEDWLMNYHREEME-GFCCVEGCSA-N	289.354	2.602	0	50	CFAA	
Cc1c(F)cccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	620310	POGRGRXDFQZCOA-QWRGUYRKSA-N	279.311	2.964	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1F)c1ccccn1	3458601	LZEXRMWLPYYPFA-UHFFFAOYSA-N	252.195	2.751	0	50	CFAA	
CN(Cc1ccn(C)n1)[C@@H]1CCCN(Cc2ccccc2)C1	271096407	LRQMYXFXTVWKLP-GOSISDBHSA-N	298.434	2.517	0	50	CFAA	
Cc1cc(CN2CCCC[C@H]2c2noc(C)n2)ccn1	621248319	DJVSSNWDZIMTDT-AWEZNQCLSA-N	272.352	2.809	0	50	CFAA	
O=C(N1CCC[C@H](c2ncc[nH]2)C1)C12CCC(CC1)C2	336571560	MRVAWTLYGBTYHC-UYJPIKCFSA-N	273.380	2.696	0	50	CFAA	
CCc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1	2325898474	FKVQLTWBRJCHNI-UHFFFAOYSA-N	283.331	2.774	0	50	CFAA	
c1ccc(C2(c3ccccc3)C[C@H]2C2=NCCN2)cc1	2266	IPOBOOXFSRWSHL-INIZCTEOSA-N	262.356	2.994	0	50	CFAA	in-man
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)C2=O	26301	WPOCIZJTELRQMF-QFXBJFAPSA-N	286.371	2.788	0	50	CFAA	endogenous,in-man
Cc1ccc(OC[C@H](O)CN2CCC(C)CC2)cc1C	64558	VDZCJZXRDHODAB-MRXNPFEDSA-N	277.408	2.775	0	50	CFAA	
O=C(COc1ccccc1Cl)NCc1ccco1	94339	OPSLKKACTQPJMS-UHFFFAOYSA-N	265.696	2.628	0	50	CFAA	
CC(C)Sc1nnnn1-c1ccc(Cl)cc1	350600	IVNMCKIWZIRBEB-UHFFFAOYSA-N	254.746	2.816	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccc3c(c2)OCCO3)cc1	376099	DMPQDJQBMHABCM-UHFFFAOYSA-N	299.326	2.648	0	50	CFAA	
Cc1cc(C)nc(Nc2nc(Cc3ccccc3)n[nH]2)n1	541876	UDOHAMYUPWYFIX-UHFFFAOYSA-N	280.335	2.546	0	50	CFAA	aggregator
Cc1ccc(NC(=O)c2cc3nc(C)cc(C)n3n2)cc1	615370	CEOCFEDVQRWVAI-UHFFFAOYSA-N	280.331	2.907	0	50	CFAA	
CCOC(=O)c1sc(Cl)nc1C(F)(F)F	1018011	RLZUPBSTNNZDDH-UHFFFAOYSA-N	259.636	2.992	0	50	CFAA	
COc1ccnn2c(-c3ccc(C(F)(F)F)cc3)nnc12	2572338	CDSVHLBHIDYTKI-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
C[C@@H](NC(=O)CNC(=O)C1CCCCC1)c1ccccc1	3569670	OMOOTWHPJDPMSY-CYBMUJFWSA-N	288.391	2.560	0	50	CFAA	
CCOC(=O)Cc1ccc(NC(=O)Cc2ccccc2)cc1	4841941	CYHOFWHUIXQIGE-UHFFFAOYSA-N	297.354	2.973	0	50	CFAA	
Cc1ccccc1CC(=O)Nc1nnc(C2CC2)s1	6741671	PISPXALTVHRTOG-UHFFFAOYSA-N	273.361	2.905	0	50	CFAA	
C[C@@H]1C[C@@H]1c1nc(-c2nnc(-c3ccccc3)o2)no1	225557373	YFSNLQRFAHMADL-SCZZXKLOSA-N	268.276	2.910	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@H]2CCCNC2)C1	246691781	MXVQTTPSDPQOQW-HRCADAONSA-N	286.419	2.699	0	50	CFAA	
CNc1ncccc1CN(Cc1ccccc1)C[C@H](C)CO	55252736	BDWIPYGYBKNXEA-HNNXBMFYSA-N	299.418	2.754	0	50	CFAA	
COc1ccc(Cl)cc1CN[C@@H]1CN2CCC1CC2	20477264	UXMSPKCUDAERMG-CQSZACIVSA-N	280.799	2.532	0	50	CFAA	
CC(C)=CC(=O)N[C@@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1	230175420	JZNZEWNJPCSUBN-ZBFHGGJFSA-N	294.345	2.792	0	50	CFAA	
CC(C)=CCN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1	67774973	CEXDKUUVFAAPAY-LSDHHAIUSA-N	289.375	2.532	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)n1	123708988	NFWGJILFXNGWNO-RQJHMYQMSA-N	259.231	2.630	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1	154885	BJBSXVBIXHZPGO-UHFFFAOYSA-N	289.375	2.921	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)C(C)(C)CN)C1	237357303	JUUSCICTLGVEII-KGLIPLIRSA-N	274.408	2.684	0	50	CFAA	
CC[C@@H](C)Sc1ncc(CN(C)Cc2ccon2)cn1	215076163	VGCLDIJRNMOAPY-LLVKDONJSA-N	292.408	2.987	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)[C@H]2CCC[C@@H](O)C2)s1	219864938	YPUVYDOSXZLHJV-NWDGAFQWSA-N	296.436	2.571	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NC[C@H]1CCCCN1C	215151850	WWJXPYFQYNWQJK-CYBMUJFWSA-N	280.799	2.863	0	50	CFAA	
CN1CC[C@H]2[C@H](CCCN2C(=O)C2(C3CCC3)CCC2)C1	334565770	RUFAVBVFWBKPSW-ZBFHGGJFSA-N	290.451	2.900	0	50	CFAA	
O=C(c1ccc2c(c1)CCC2)N1CCC[C@H](c2ncc[nH]2)C1	77487954	YPFDKRDULFOQBT-INIZCTEOSA-N	295.386	2.918	0	50	CFAA	
C=Cn1cc(CN(C)Cc2nc3ccccc3n2C)cn1	71763713	JCNZPBSEIOBVHT-UHFFFAOYSA-N	281.363	2.502	0	50	CFAA	
COC(=O)c1cc(C)nc(N2CC[C@H](c3ccccc3)C2)n1	376219624	OCVHJYRRVUCSEV-AWEZNQCLSA-N	297.358	2.566	0	50	CFAA	
Cc1cn2cc(C(=O)NCCc3cccc(F)c3)ccc2n1	82125951	OISINYXDVJWMTC-UHFFFAOYSA-N	297.333	2.754	0	50	CFAA	
COc1ccc2nc(NC[C@H]3CCCO3)c(C)nc2c1	292926145	ZTASDFJLNLMMQX-GFCCVEGCSA-N	273.336	2.538	0	50	CFAA	
CC(=O)O[C@H]1[C@H]2CC[C@H]1[C@H](N1CCCCC1)CC2	239235454	WAAWXHBKTWLHRM-XQLPTFJDSA-N	251.370	2.593	0	50	CFAA	biogenic
CCn1cc(NC(=O)N2CCC[C@@H]2c2ccco2)cn1	97217452	INYCNHUDVLAXDM-GFCCVEGCSA-N	274.324	2.865	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2cc(C)n[nH]c2=O)cc1	96164883	FILFAQACFATLIS-NSHDSACASA-N	258.321	2.843	0	50	CFAA	
Cc1ccnc(N[C@H]2CCCN(Cc3cccs3)C2)n1	95367003	GGBPPQBFTWLONI-ZDUSSCGKSA-N	288.420	2.923	0	50	CFAA	
COc1cc(F)ccc1NC(=O)[C@@H](C)c1c(C)n[nH]c1C	182085663	HDEREDQGIQOAQX-QMMMGPOBSA-N	291.326	2.916	0	50	CFAA	
COc1ccc(-c2nc([C@H]3CCOC3)no2)cc1C	96141589	YVUMZKYAJOBWKQ-NSHDSACASA-N	260.293	2.558	0	50	CFAA	
CCCCNC[C@@H]1COc2ccc(Cl)cc2C1=O	96026805	MLLXSFBWYRJPEQ-SNVBAGLBSA-N	267.756	2.921	0	50	CFAA	
Cn1ncc(C2CCC2)c1C(=O)N1CCCc2cccnc21	622892868	HTELBMCIDUKLFD-UHFFFAOYSA-N	296.374	2.676	0	50	CFAA	
C[C@H](c1cnccn1)N1CCCN(Cc2ccccc2)CC1	184415546	HZNNPPJQYVIJOM-MRXNPFEDSA-N	296.418	2.746	0	50	CFAA	
c1ccc2c(C3CCN(CCn4cncn4)CC3)c[nH]c2c1	253415045	TTZIRDWPNXDQIR-UHFFFAOYSA-N	295.390	2.639	0	50	CFAA	
COc1ccccc1OCc1nc([C@H](C)SC)n[nH]1	824871112	QVLCXIRUADGPQI-VIFPVBQESA-N	279.365	2.816	0	50	CFAA	
FC(F)Oc1ccc(CN2CCc3nocc3C2)cc1	670458220	CCOYUNXWJUIZPD-UHFFFAOYSA-N	280.274	2.834	0	50	CFAA	
Cc1ncn(CCNC(=O)c2nc(C(C)C)cs2)c1C	670471111	HUCIXFOPRBDVOL-UHFFFAOYSA-N	292.408	2.510	0	50	CFAA	
Cc1onc(-c2cc(Br)ccc2O)c1C(=O)O	675057584	JYXSYJMOPOYSJC-UHFFFAOYSA-N	298.092	2.816	0	50	CFAA	
CC(C)N1CC[C@H](N)[C@@H]1c1ccc(Cl)c(F)c1	70299375	ICBHPSKIKLGCED-STQMWFEESA-N	256.752	2.962	0	50	CFAA	in-vitro
O=C(c1nc(C2CC2)no1)N1CC[C@@H]2CCC[C@@H]2CC1	1875323829	AUAHBIMNGIMXHT-PHIMTYICSA-N	275.352	2.599	0	50	CFAA	
CCSc1ccccc1NC(=O)N1CC[C@@H]2CNC[C@@H]21	1076106325	RFSMJEOMOKQXEO-YPMHNXCESA-N	291.420	2.624	0	50	CFAA	
CCS(=O)(=O)Cc1noc(-c2ccccc2C(C)C)n1	896151547	GKKIYXHQCRRVEU-UHFFFAOYSA-N	294.376	2.795	0	50	CFAA	
C[C@]1(O)CCCN(C(=O)c2ccc3c(c2)CCCC3)C1	134102013	NGSSPTNWSOBHAR-KRWDZBQOSA-N	273.376	2.552	0	50	CFAA	
O=C(CCc1cccc(O)c1)N1[C@H]2CC[C@H]1CC1(C2)N=N1	1775989157	FODWAYJWHQNYLN-STQMWFEESA-N	285.347	2.640	0	50	CFAA	
CC(C)c1ccc(N2CCC[C@@H](CCC(=O)O)C2)nn1	1776373944	MMJKGUICBFCVCN-LBPRGKRZSA-N	277.368	2.681	0	50	CFAA	
O=C(NCCOc1ccccc1F)N1C[C@H]2CCC[C@@H]1C2	1565507386	URNUTXJWGKQQBZ-QWHCGFSZSA-N	292.354	2.789	0	50	CFAA	
CC(C(=O)N[C@H]1CC(C)(C)OC1(C)C)=C1CCC1	408519597	BEWZGCQHGXHFCV-LBPRGKRZSA-N	251.370	2.949	0	50	CFAA	
COCCc1noc(CNc2c(F)cccc2Cl)n1	193106096	BRTGSAQBPYJEDF-UHFFFAOYSA-N	285.706	2.663	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cccc(C)n1)C2	1704299919	OAXLSVLRRDFQBZ-WBVHZDCISA-N	288.391	2.811	0	50	CFAA	
O=C(c1cccc2cc[nH]c12)N1CCC[C@@]2(CCC[C@H]2O)C1	1704358234	GZCBQKKXKDBGBL-QAPCUYQASA-N	298.386	2.935	0	50	CFAA	
CC(C)(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1	12381419	DJKLUXYMAUDTJC-UHFFFAOYSA-N	292.398	2.906	0	50	CFAA	
CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	19794364	URSVQYHWEKTJGL-UHFFFAOYSA-N	280.371	2.605	0	50	CFAA	
Cc1cc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)cc(O)n1	1857680854	PZHNVOFELMZHAL-SCRDCRAPSA-N	274.364	2.652	0	50	CFAA	
O=C(Nc1cccc(Cl)c1Cl)N1CCOCC1	395448	CKOMALHSQSSYKX-UHFFFAOYSA-N	275.135	2.858	0	50	CFAA	
Cc1ccc([C@@H](C)N[C@@H]2Cc3ccccc3[C@H]2N)c(C)n1	902435457	BNLIPJVYMXGUTG-FSPWUOQZSA-N	281.403	2.974	0	50	CFAA	
CCO[C@@H](C(=O)Nc1nccnc1C1CC1)C1CCCC1	906423549	FPILMOHDVKFACX-CQSZACIVSA-N	289.379	2.888	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](C(=O)O)C2)c(C)cc1Cl	908599106	OWWBZDXVRDVISX-LLVKDONJSA-N	295.766	2.894	0	50	CFAA	
CCc1cc(C(=O)N2CC=C(c3ccccc3)C2)n(C)n1	821784127	XAPCRSDPFOPMEZ-UHFFFAOYSA-N	281.359	2.522	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2cccc(F)c2Cl)[C@H]1CN	165352610	GJSXWXCGPZVBPZ-SKDRFNHKSA-N	284.762	2.679	0	50	CFAA	
C[C@@H](N)[C@H]1CCCCN1Cc1cc(F)c(F)cc1F	170082874	DXGBJIOFZCMYDV-YMTOWFKASA-N	272.314	2.806	0	50	CFAA	
Cc1ccc(CNC[C@H]2COc3ccccc32)nc1	342440027	OPKBCCGYYPKRLW-ZDUSSCGKSA-N	254.333	2.656	0	50	CFAA	
CN(Cc1c(Cl)cncc1Cl)C[C@@H]1CCOC1	584890343	OOJBVJXNQXULSY-VIFPVBQESA-N	275.179	2.857	0	50	CFAA	
COc1ccc(OC)c(-n2nc3c(C)nnc(C)c3c2C)c1	12408727	FEGCTEVQNOSLBP-UHFFFAOYSA-N	298.346	2.758	0	50	CFAA	
Cc1[nH]nc(NC(=O)CC[C@H](C)N2CCCC2)c1Cl	2100555314	QFGKLWDBHSFMOP-VIFPVBQESA-N	284.791	2.575	0	50	CFAA	
CNc1cccc(C(=O)N[C@@H]2CCCc3ncccc32)c1	2325775043	UBKYUQYGKOATSR-MRXNPFEDSA-N	281.359	2.931	0	50	CFAA	
CC(C)(C)CC(=O)NC(=S)Nc1ccccc1	150270	KROCLFNUVMUYJC-UHFFFAOYSA-N	250.367	2.936	0	50	CFAA	
COC1=C(Cc2ccccc2)C(=O)O[C@H]2C=CC=C[C@H]12	245025	UYNKEULYIVASCJ-ZFWWWQNUSA-N	268.312	2.797	0	50	CFAA	
Cc1csc(NS(=O)(=O)c2cccc(Cl)c2)n1	366735	BNJVFKDCKMSVLN-UHFFFAOYSA-N	288.781	2.906	0	50	CFAA	
COc1ccccc1Cc1nc(-c2ccncc2)no1	382662	LYYRDWGEDDYDGX-UHFFFAOYSA-N	267.288	2.731	0	50	CFAA	
NC(=O)CSc1nc2ccccc2n1Cc1ccccc1	440164	LMSIGQRNPSJZNZ-UHFFFAOYSA-N	297.383	2.662	0	50	CFAA	
COc1ccc2nc(NC(=O)C(F)F)sc2c1	451405	NAAAANJPUJNGCN-UHFFFAOYSA-N	258.249	2.509	0	50	CFAA	
Cc1occc1C(=O)Nc1ccc2c(c1)OCCO2	461601	CXAFOZICRZHBTB-UHFFFAOYSA-N	259.261	2.612	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H](C)C[C@H]2COCCO2)c1	987380	WZSPYEZUZXMTCD-KBPBESRZSA-N	277.364	2.684	0	50	CFAA	
CC(C)OC(=O)C[C@@](O)(c1ccccc1)C(F)(F)F	3096163	UPZRLVFWOFTJLH-GFCCVEGCSA-N	276.254	2.778	0	50	CFAA	
COc1ccc(CNC(=O)c2cc(CC(C)C)on2)cc1	3909061	HQKFAUKHZVZBAR-UHFFFAOYSA-N	288.347	2.812	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)NCc2cccnc2)cc1	4140119	UISLIXUKBVHZGN-UHFFFAOYSA-N	290.388	2.684	0	50	CFAA	
O=CN1N=C(c2ccccc2)C[C@@H]1c1ccc2c(c1)OCO2	6222873	HZNLTRJKPOTUCK-OAHLLOKOSA-N	294.310	2.723	0	50	CFAA	
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1C	6477989	BGUOGCYENOXBHL-UHFFFAOYSA-N	299.355	2.625	0	50	CFAA	
CCc1ccc(O[C@@H](C)C(=O)NCc2ccco2)cc1	6709558	INOLCBUNVSCARM-LBPRGKRZSA-N	273.332	2.926	0	50	CFAA	
C[C@@H]1CCCCN1c1nnc(-c2ccccc2)n1C	225687874	ADGXZOGKRRXDTA-GFCCVEGCSA-N	256.353	2.861	0	50	CFAA	
CCc1cnc(N)nc1N[C@@H](C)Cc1ccsc1	1704326190	XEVHHOKGHVULSR-VIFPVBQESA-N	262.382	2.726	0	50	CFAA	
O[C@H](CN1CCc2ccccc2CC1)c1ccccc1F	116301438	BQMGRGOQRIUFTR-GOSISDBHSA-N	285.362	2.960	0	50	CFAA	
COc1cccc(Cl)c1CN[C@H]1CCCOC1	134784530	WCPCDFDHZVFQDO-JTQLQIEISA-N	255.745	2.617	0	50	CFAA	
O=C(COc1ccccc1F)N[C@H]1C[C@H]2CC[C@H]1C2	106237276	UUHZAQIQSZYORL-GVXVVHGQSA-N	263.312	2.509	0	50	CFAA	
C[C@@H](C(=O)N(C)C)n1ccc(-c2ccc(Cl)cc2)n1	60203186	QPGQATFSYWCLRK-JTQLQIEISA-N	277.755	2.853	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)C1	249106718	JPXFPVZOQGADBV-ARJVPZMDSA-N	277.408	2.886	0	50	CFAA	
COc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1	26507367	VSKMSPBTCVVPCN-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
O=C(N[C@@H](CO)c1ccccc1)C1(c2ccccc2F)CC1	65399393	CQZSRWKOHDDNAS-INIZCTEOSA-N	299.345	2.707	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(Cc3ccncc3Cl)C2)n1	215125326	LLFIENBZNLIOEQ-CQSZACIVSA-N	290.798	2.995	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)no1	252527783	DJACPUOCVVDSPO-BLLLJJGKSA-N	292.379	2.565	0	50	CFAA	
CCCCNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C	33088792	HNZSTBFDGBANMJ-NSHDSACASA-N	284.359	2.649	0	50	CFAA	
CC1(C)C[C@]2(CCO1)NN=C(c1ccccc1)S2	291384	ISQHZLXWVWWRDZ-CQSZACIVSA-N	262.378	2.970	0	50	CFAA	
O=C(Nc1ccn(Cc2ccccc2)n1)c1cccnc1	1429227	NKHXQBSEYSGTGW-UHFFFAOYSA-N	278.315	2.579	0	50	CFAA	
Cc1cccc2ncn([C@@H](C)Cc3ccncc3)c(=O)c12	32520322	WLCNHGJHHMLVPG-ZDUSSCGKSA-N	279.343	2.904	0	50	CFAA	
Cc1nc(C(C)C)ncc1-c1n[nH]c(C2CCOCC2)n1	219644726	OLTDLQLVUUQCIL-UHFFFAOYSA-N	287.367	2.588	0	50	CFAA	
Cc1ncncc1C(=O)N[C@@H]1CC(C)(C)Oc2ccccc21	121897578	DMFZTUPQASWJCE-CQSZACIVSA-N	297.358	2.817	0	50	CFAA	
C[C@@H]1CCc2sc(C(=O)Nc3nccn3C)cc2C1	412728540	FKWZGVBWDBJJNB-SECBINFHSA-N	275.377	2.859	0	50	CFAA	
CCC[C@@H]1C=CCN1C(=O)c1c(C)nn(CC)c1C	215222205	NDACBHNWMIBVPX-CYBMUJFWSA-N	261.369	2.701	0	50	CFAA	
c1cc(-c2nccn2-c2ccc(-n3cncn3)cc2)ccn1	72151780	QFVHAQPKSLKDGJ-UHFFFAOYSA-N	288.314	2.515	0	50	CFAA	
O=Cc1cc(OC(F)F)ccc1Br	128655283	IMZHQMVABIOGMU-UHFFFAOYSA-N	251.026	2.863	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H](N)C2)sc1C	158087613	LTNKDEGMENSFHP-LBPRGKRZSA-N	266.410	2.572	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1C[C@@H]1OCCc2ccccc21	71749415	YZTVPMOVRXHRAR-HNNXBMFYSA-N	294.358	2.896	0	50	CFAA	
Cc1cc(C)n(-c2ccc(CN3CCC[C@H]3C(=O)O)cc2)n1	237692441	XGCRZEJBYBQNSG-INIZCTEOSA-N	299.374	2.538	0	50	CFAA	
COc1ccc(CC(=O)NC2CCCCC2)cc1C	72446665	YDQDBCDNMQKCKD-UHFFFAOYSA-N	261.365	2.995	0	50	CFAA	
CCCc1ccc2[nH]ccc(=N[C@H](C)Cn3cncn3)c2c1	450293660	YCVNQWRQYFYLLN-CYBMUJFWSA-N	295.390	2.701	0	50	CFAA	
Cc1ccsc1CNCc1cc(C(=O)O)co1	228176130	FKEIOOBNQKDXJN-UHFFFAOYSA-N	251.307	2.638	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CCC[C@H]2C1	177020888	PDVZBKHQLKYDHG-AOOOYVTPSA-N	265.744	2.999	0	50	CFAA	
Cc1cccc2c1cc(C(=O)NCC[C@H]1CCOC1)n2C	426624788	QQJHJWMYYIQDFF-ZDUSSCGKSA-N	286.375	2.643	0	50	CFAA	
Cc1nn(C)c(C(=O)N2CCC3(CCCC3)C2)c1Cl	426493345	ZFWAJAKEJCDAHM-UHFFFAOYSA-N	281.787	2.788	0	50	CFAA	
COCCNCCOc1ccc(C)cc1-c1ccncc1	426545220	VQXXOZSVSGDWGS-UHFFFAOYSA-N	286.375	2.672	0	50	CFAA	
Cc1ccc(N2CC[C@H](CNc3ncccn3)C2)cc1	91965820	HBOVXRNHBCCJME-CQSZACIVSA-N	268.364	2.723	0	50	CFAA	
CSc1ccccc1CN1CC[C@H]2CC[C@@H](C1)N2	97713596	QVWMRYBYYPDYDJ-KGLIPLIRSA-N	262.422	2.735	0	50	CFAA	
COC(=O)/C=C/c1ccc(F)cc1Br	90512677	DKCTXBLIHSYOAP-HWKANZROSA-N	259.074	2.774	0	50	CFAA	
Nc1ccc([C@@H](C(=O)O)N2CCCCCCC2)cc1F	95369085	YHVCVRVOJJYWHV-AWEZNQCLSA-N	280.343	2.800	0	50	CFAA	
C[C@H](c1ccc(-c2cc(N(C)C)ncn2)cc1)N(C)C	97307806	VPRYATVEKIJAHU-GFCCVEGCSA-N	270.380	2.832	0	50	CFAA	
COc1ccc2c(=O)n(CCCCF)ccc2c1OC	95371603	KQQDEGQBSXQZDO-UHFFFAOYSA-N	279.311	2.768	0	50	CFAA	
C[C@]1(CCc2ccccc2)CCN(CCC(=O)O)C1	267644686	UPCKUAMURKTMHR-INIZCTEOSA-N	261.365	2.806	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)C[C@H]1CCCCN1C	244764111	PBLPUNFLCVDURF-QGZVFWFLSA-N	298.434	2.993	0	50	CFAA	
CC[C@H](CSC)NC(=O)N1C[C@H](C)S[C@@H](C)C1	538143045	DHTCNKVBNPWROT-GARJFASQSA-N	276.471	2.663	0	50	CFAA	
CN(C)c1ccc([C@@H](O)[C@H]2OC(=O)c3ccccc32)cc1	252499401	RZZYPSMTBNNKNJ-CVEARBPZSA-N	283.327	2.698	0	50	CFAA	
O[C@@H]1CCOc2c(NCc3ccncc3)cccc21	184094129	CDWJHZVZMCSRQN-CQSZACIVSA-N	256.305	2.510	0	50	CFAA	
Cc1ccc(C(=O)NCCc2n[nH]c3c2CCCC3)s1	252485065	GNDJHVWNHRVUCO-UHFFFAOYSA-N	289.404	2.631	0	50	CFAA	
C[C@@H](NC(=O)N1CC(c2ccncc2)C1)C1CCCC1	534651798	UWFZZTQBBFEKOG-GFCCVEGCSA-N	273.380	2.769	0	50	CFAA	
CC(C)(O)Cn1ncnc1[C@]1(c2cccs2)CC1(C)C	821528915	HIIMSHXEITWTJD-OAHLLOKOSA-N	291.420	2.827	0	50	CFAA	
Cc1cc(CN(C)Cc2nccn2C2CC2)ccn1	823717527	LMQSKVMAZDXTQK-UHFFFAOYSA-N	256.353	2.553	0	50	CFAA	
CC(C)n1nc(C2CCOCC2)nc1-c1cc[nH]c1	822288444	BXTUTCMZZDBUSD-UHFFFAOYSA-N	260.341	2.748	0	50	CFAA	
CCc1[nH]nc2c1CN(C(=O)[C@@H]1CCc3ccccc31)CC2	584893487	GJWNDQGXAAKUOJ-CQSZACIVSA-N	295.386	2.587	0	50	CFAA	
Cc1cc(C)cc(C[C@@H](C)NC(=O)[C@H](C)c2cnccn2)c1	863948110	HXRDZELRIVTWRB-HUUCEWRRSA-N	297.402	2.944	0	50	CFAA	
C[C@H](NCc1ccccc1-c1cnn(C)c1)c1cnc[nH]1	1875285432	NHCZHDPUHONBJN-LBPRGKRZSA-N	281.363	2.661	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CC(F)(C2CC2)C1	1875296515	ARKHLEMDTGIKNM-UHFFFAOYSA-N	287.697	2.840	0	50	CFAA	
Cc1cc(N2CCC[C@H](O)C2)nc(N(C)c2ccccc2)n1	1875273446	YMJJUFLMPYHAKQ-HNNXBMFYSA-N	298.390	2.514	0	50	CFAA	
C=CC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CCCC[C@H]1O	1875381999	NEICDAKKRBMXAQ-HZPDHXFCSA-N	289.375	2.513	0	50	CFAA	
Cc1ccc2sc(NCC[C@@]3(O)CCCOC3)nc2c1	1363746261	USPDBBGZXXDCFX-HNNXBMFYSA-N	292.404	2.948	0	50	CFAA	
CCn1cc(N[C@@H](C)c2nc(C(C)(C)C)no2)cn1	186181610	NVXJRFXRZJMMCR-VIFPVBQESA-N	263.345	2.757	0	50	CFAA	
CCn1nccc1CN1CCC[C@H]1c1nc2c([nH]1)CCCC2	275707227	XZHHBTVSDWIHLT-INIZCTEOSA-N	299.422	2.842	0	50	CFAA	
CCCCC(=O)N1CCC[C@@H](n2ccnc2CC)C1	169980672	RGLOODSSLQHAQE-CYBMUJFWSA-N	263.385	2.799	0	50	CFAA	
CCNC(=O)C[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C	408519326	GHVSPYNEHVOWFN-NEPJUHHUSA-N	284.400	2.596	0	50	CFAA	
C[C@@H]1OCCC[C@@H]1C(=O)Nc1cc(C2CCCC2)nn1C	190116923	DPWSRHUDVXXNMF-AAEUAGOBSA-N	291.395	2.831	0	50	CFAA	
Fc1cnc(N2CC=C(c3ccc(Cl)nc3)CC2)nc1	773247011	GKHNIDLGYIFAFD-UHFFFAOYSA-N	290.729	2.958	0	50	CFAA	
Cc1cc2cccc(C(=O)N3CCC[C@@H]3C3(O)CC3)c2o1	1772813217	VOGIZJMOZJYRML-CQSZACIVSA-N	285.343	2.871	0	50	CFAA	
CC[C@@H](OC)c1nnc2n1-c1ccc(F)cc1CC2	1772814126	LDKQBRSXXCMLQT-GFCCVEGCSA-N	261.300	2.603	0	50	CFAA	
CSCc1nnc2sc(COc3ccccc3)nn12	1775972335	WGUSWFJEXRNMBN-UHFFFAOYSA-N	292.389	2.628	0	50	CFAA	
C[C@@H](NC(=O)[C@@H](C)N1CCCCC1)c1ccccc1	5014214	JDSHDPXJSYUYKA-ZIAGYGMSSA-N	260.381	2.738	0	50	CFAA	
CCc1cc(C(=O)Nc2cccc(C(C)=O)c2)no1	13363713	RLOIBTKVMJTVLL-UHFFFAOYSA-N	258.277	2.692	0	50	CFAA	
Cc1ccccc1N1CCN(C(=O)C2CCCC2)CC1	16580134	ZAAFKCXTCKTXAG-UHFFFAOYSA-N	272.392	2.834	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1	169618797	LIFDKVOAEFAFNW-KMUNFCNLSA-N	285.343	2.815	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)c2ccccc2N)C12CCCC2	236985828	MGSRALBJHUOYDK-GJZGRUSLSA-N	288.391	2.736	0	50	CFAA	
c1ccc(-c2ncnc(N[C@H]3CCN4CCC[C@H]4C3)n2)cc1	1649993618	YZNOOYVZCHHXKZ-GJZGRUSLSA-N	295.390	2.577	0	50	CFAA	
c1cnc2[nH]cc([C@H]3CCCN(Cc4cnsn4)C3)c2c1	820414966	KPMPYVBFSGKYPD-NSHDSACASA-N	299.403	2.794	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1CC(C)(C)C)c1nc[nH]n1	933855413	KPCIFUDQZDFIOG-LLVKDONJSA-N	286.379	2.884	0	50	CFAA	
CN1CCC(N(C)Cc2ccccc2Cl)CC1	237753	IUHPZEKGUNBWDK-UHFFFAOYSA-N	252.789	2.866	0	50	CFAA	
CC1(C)[C@H](NC2CCN(C(C)(C)C)CC2)[C@H]2CCO[C@H]21	251109601	BVTLXIGKCFSFJA-RBSFLKMASA-N	280.456	2.652	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)NC(=O)c1c(O)cccc1F	124523520	LBFYNOCYRBOBOQ-SSDOTTSWSA-N	278.283	2.627	0	50	CFAA	
CC1(C)CC(=O)N[C@H]1CNC1CC(c2ccccc2F)C1	2325773963	IYRCELWVSHTUFL-QOZQQMKHSA-N	290.382	2.576	0	50	CFAA	
O=C(N1CCC12CCCCC2)C1(n2cccn2)CCC1	2325807744	QHINHGWFGNXPQQ-UHFFFAOYSA-N	273.380	2.698	0	50	CFAA	
CO[C@H]1CCC[C@H](NC(=O)Cc2cnc3ccccc3c2)C1	225490014	AYFUTXRYCBUIHQ-HOTGVXAUSA-N	298.386	2.851	0	50	CFAA	
O=C(O)CCC(=O)Nc1ccc(Cl)c(Cl)c1	38761	WFQJCNSEYTZNFO-UHFFFAOYSA-N	262.092	2.797	0	50	CFAA	
COc1cc(CN2CCc3ccccc3C2)cc2c1OCO2	210338	YHKAYCDNFJKVEL-UHFFFAOYSA-N	297.354	2.982	0	50	CFAA	
CCN(CC)CCn1c2ccccc2n2cc(C)nc12	241481	YSZOZVONWPEGBG-UHFFFAOYSA-N	270.380	2.939	0	50	CFAA	
CC(=O)CC(=O)Nc1nc(-c2ccccc2)cs1	334332	ZOCHBPBYYHGZED-UHFFFAOYSA-N	260.318	2.728	0	50	CFAA	
CC[C@H]1Nc2ccccc2-c2nnc(SC)nc2O1	368819	YTDUYMSACWVVTD-JTQLQIEISA-N	274.349	2.801	0	50	CFAA	
CCc1c(C)sc(NC(=O)C2CCCC2)c1C(N)=O	433851	PFUOGUYIRVDOEE-UHFFFAOYSA-N	280.393	2.847	0	50	CFAA	
CC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1C	452414	UOSRIHYOLXGBBK-UHFFFAOYSA-N	266.680	2.989	0	50	CFAA	
CO[C@H](C(=O)NCc1ccccc1C)c1ccccc1	452531	MTWXMCGNPUOBTM-INIZCTEOSA-N	269.344	2.999	0	50	CFAA	
Nc1nn(Cc2c(F)cccc2Cl)cc1Cl	2578492	YCRNVRLUIPCVBA-UHFFFAOYSA-N	260.099	2.960	0	50	CFAA	
Cc1cc(NC(=O)COc2ccc(C)c(C)c2)no1	2845835	GLFDMAMZHWSXJD-UHFFFAOYSA-N	260.293	2.617	0	50	CFAA	
CC[C@@H](C)c1ccc(OCCCNCCO)cc1	3001330	NVXJENXDBMOUDB-CYBMUJFWSA-N	251.370	2.551	0	50	CFAA	
NCCc1ccc(-c2ccc3ncnc(O)c3c2)cc1	2356168195	TUMLTOFKOCVSRS-UHFFFAOYSA-N	265.316	2.504	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1	3612625	GOACRPTYJMMZOB-ZDUSSCGKSA-N	282.343	2.752	0	50	CFAA	
CCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1	4559185	BYDPTDZYDJGZSQ-UHFFFAOYSA-N	267.760	2.509	0	50	CFAA	
Cc1c(O)cc2c(c1C)O[C@@](C)(CCC(=O)O)CC2	6068939	VMJQLPNCUPGMNQ-OAHLLOKOSA-N	264.321	2.958	0	50	CFAA	biogenic,in-man
CCOC(=O)Cc1ccc(F)cc1Br	6463503	NYJFKMVKDKLJGT-UHFFFAOYSA-N	261.090	2.694	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)COc2ccccc2)cc1	6731466	VXMGCNOHQXVSMS-ZDUSSCGKSA-N	285.343	2.951	0	50	CFAA	
Cc1ccc(NCCNC(=O)CCC2CCCCC2)nn1	57791502	BLMLECBUBJLBJB-UHFFFAOYSA-N	290.411	2.674	0	50	CFAA	
O[C@@H](CN1CCc2ccccc2CC1)c1cccc(F)c1	116301365	KFXLBNDUQWSWBA-SFHVURJKSA-N	285.362	2.960	0	50	CFAA	
O=C(O)c1[nH]nc2cc(OCc3ccccc3)ccc12	66354513	JBPCEKWXGCHLSX-UHFFFAOYSA-N	268.272	2.840	0	50	CFAA	
Cc1ccc(NC(=O)c2cnc(Cl)nc2)cc1F	310782612	PERSRFTYLXUOPK-UHFFFAOYSA-N	265.675	2.830	0	50	CFAA	
CC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)C1CCSCC1	230139490	OPELPRRBRMTDRS-JHJVBQTASA-N	284.421	2.876	0	50	CFAA	
O=C(O)CCCN1CCC(c2nc3ccccc3[nH]2)CC1	121087379	ZIYOOCPHEGABND-UHFFFAOYSA-N	287.363	2.607	0	50	CFAA	
O=C(O)c1cccn1C1CCN(C(=O)OC2CCC2)CC1	322590065	UPAOPFYFULNQRD-UHFFFAOYSA-N	292.335	2.512	0	50	CFAA	
Cc1ccnc([C@H](C2CC2)N2Cc3ncccc3C2=O)c1	65384060	FHTLXUMIKLZSFB-INIZCTEOSA-N	279.343	2.892	0	50	CFAA	
c1ccc(-c2noc([C@H]3COc4ccccc4O3)n2)nc1	32587048	NKTDYNWYDDQQBV-CYBMUJFWSA-N	281.271	2.644	0	50	CFAA	
COC(=O)C1=C(C)N(C)C(=O)C[C@@H]1c1ccccc1Cl	4785113	QIYYOWSZQGVFMV-LLVKDONJSA-N	293.750	2.733	0	50	CFAA	
C[C@@H](COC[C@H](O)CN1CCCCC1)c1ccccc1	4855985	XLDFOJQHGJNJKW-DOTOQJQBSA-N	277.408	2.654	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2cc(C(C)C)no2)C1	70808656	RBCZADRBYVOYQF-GFCCVEGCSA-N	280.368	2.829	0	50	CFAA	
CSCC(=O)N1CCC[C@@H](COc2ccccc2F)C1	77470703	PWDAEFSJVLTVAT-GFCCVEGCSA-N	297.395	2.806	0	50	CFAA	
C[C@H](C1CC1)n1cc(Nc2ncnc3[nH]ccc23)cn1	489918289	MTEIDWPLMNZEHG-SECBINFHSA-N	268.324	2.869	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1Cc2ccccc21	262125986	KZOKVHSKIFWPMS-UKMLZYKCSA-N	299.370	2.571	0	50	CFAA	
CCn1ncnc1[C@H](C)Nc1cc(C(C)C)nc2ccnn12	72171183	URAAWCOYDRJRTE-NSHDSACASA-N	299.382	2.637	0	50	CFAA	
COC(=O)CCNC(=O)Nc1cccc2ccsc12	337319442	HJLFWPLJGQCIOY-UHFFFAOYSA-N	278.333	2.586	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@H]1C(=O)O)c1cccc(Cl)c1	262724034	XQHIYFUTGKJJKB-CABZTGNLSA-N	281.739	2.519	0	50	CFAA	
CCC[C@@]1(CO)CCN(Cc2nc3ccc(F)cc3o2)C1	377491920	ONGTVGVTDOLLNQ-MRXNPFEDSA-N	292.354	2.951	0	50	CFAA	
Nc1cc(N[C@@H]2CCCN(CC3CCCCC3)C2)ncn1	72409964	ARLYWKHYFZEZTL-CQSZACIVSA-N	289.427	2.515	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1ccc(F)cc1Cl)CC(=O)N2	72117253	AZGSKSKLHSIWAD-SNVBAGLBSA-N	293.729	2.995	0	50	CFAA	
Cn1ncc2c(NCCSCC(F)(F)F)ccnc21	342585399	IUCLEWKEDHUBLC-UHFFFAOYSA-N	290.314	2.676	0	50	CFAA	
O=C(O)Cn1c(C2CCCCC2)nc2cccnc21	84133451	DTKPMFPQAXXLBT-UHFFFAOYSA-N	259.309	2.564	0	50	CFAA	
CCNC(=O)Cc1ccc(-c2cc(OC)ccc2O)cc1	426489753	PXPOISBWLVEABH-UHFFFAOYSA-N	285.343	2.746	0	50	CFAA	
Cc1cc2cc(C(=O)NCCCCCN)ccc2o1	97713637	HYUATNPIRQPEHF-UHFFFAOYSA-N	260.337	2.600	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(CC)C[C@H]1CCCO1	92406856	HZSXUJASDVFSLB-LLVKDONJSA-N	285.819	2.637	0	50	CFAA	
COc1ccc(C(N)=O)cc1CCOCc1ccccc1	91526919	XUGPHIZMNRVVFV-UHFFFAOYSA-N	285.343	2.553	0	50	CFAA	
Cc1cccc(C[n+]2cnn(Cc3ccccc3)c2)c1	230518939	YQQMMQAPHXJJBR-UHFFFAOYSA-N	264.352	2.576	0	50	CFAA	
Cn1c(-c2nc([C@H]3CCOC3)no2)cc2ccccc21	96132692	DPQPBEOKKGCXFK-NSHDSACASA-N	269.304	2.732	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H]1C=Nc3ccccc31)C2	242648788	RIJFNUHYNBVLOZ-JLNYLFASSA-N	284.359	2.655	0	50	CFAA	
O=C(O)C1CCN(C(=O)c2sccc2C2CC2)CC1	299747685	DRBIZGTZRUADEL-UHFFFAOYSA-N	279.361	2.562	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1NCc1nccs1	184553590	WXTMSRZASWSUGT-GHMZBOCLSA-N	297.424	2.679	0	50	CFAA	
C[C@@H]1CNCCC[C@@H]1CNC(=O)OCc1ccccc1	261506711	AGEQYCBKWKQTAR-UKRRQHHQSA-N	276.380	2.549	0	50	CFAA	
CCc1noc(C)c1C(=O)NCCCc1nc(C)cs1	299783742	YABOASXYLLBSTC-UHFFFAOYSA-N	293.392	2.673	0	50	CFAA	
COc1ncccc1NC(=O)[C@H](C(C)C)n1cccc1	575442962	IIWCTSLHZBHOJH-ZDUSSCGKSA-N	273.336	2.728	0	50	CFAA	
COc1cccc(-c2cnc(Cl)n2C)c1OC	725264091	JDSIDHSGSXRJIS-UHFFFAOYSA-N	252.701	2.758	0	50	CFAA	
CCc1[nH]nc(Cl)c1CN(C)Cc1cc(C)on1	585136713	QEOFDXPUSMZADD-UHFFFAOYSA-N	268.748	2.554	0	50	CFAA	
Cc1ccc(OCCN2CC[C@H](C(C)(C)O)C2)cc1C	670442278	RSVWIUALBAQQNK-HNNXBMFYSA-N	277.408	2.775	0	50	CFAA	
CN1CCN(Cc2ccc3ccccc3c2)CCC1=O	15070362	RMNLWURFBDCAEZ-UHFFFAOYSA-N	268.360	2.504	0	50	CFAA	
Nc1c(Cl)c(C(=O)O)cc(F)c1Br	1875391540	YQZYAPLRNWLEKE-UHFFFAOYSA-N	268.469	2.522	0	50	CFAA	
CC(C)C[N@]1C[C@@H]1COc1cccc(Oc2cnccn2)c1	1875381549	YLROINXXGAPJDG-JLTOFOAXSA-N	299.374	2.988	0	50	CFAA	
Cc1cc(N2CCC(CNC(=O)c3ccco3)CC2)ccn1	952983013	NJJDTLDQAYGNDI-UHFFFAOYSA-N	299.374	2.629	0	50	CFAA	
Cc1cc(=NC(=O)[C@H]2CCCO[C@@H]2C(C)C)c(C)c[nH]1	886043421	BWMYATPKTWUALJ-DZGCQCFKSA-N	276.380	2.510	0	50	CFAA	
C=CC(=O)Nc1cccc(-c2noc(C(F)F)n2)c1	888098945	YIRAEJKLFVJWAC-UHFFFAOYSA-N	265.219	2.799	0	50	CFAA	
C[C@H](C(=O)Nc1ccc(Cl)cc1-c1nn[nH]n1)C1CC1	1775987522	OGTRHGBNNFSDLT-ZETCQYMHSA-N	291.742	2.505	0	50	CFAA	
C=CC(=O)N1CCCO[C@@H](c2ccccc2Cl)C1	1776006551	XPUIOQJMDAQKEJ-CYBMUJFWSA-N	265.740	2.816	0	50	CFAA	
O=C(Cn1ccnc1)N[C@H]1CCCC[C@@H]1c1ccccc1	73057639	CJCUXFURUPFJKR-CVEARBPZSA-N	283.375	2.726	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCn2ncnc21	1433584672	PYXUXYIURWIQED-VIFPVBQESA-N	294.717	2.587	0	50	CFAA	
COCCC1CCN(Cc2ccn3nccc3c2)CC1	1237540979	UFNIYDJMGWOXRT-UHFFFAOYSA-N	273.380	2.583	0	50	CFAA	
Cc1nn(C)cc1CNc1nc2cc(Cl)ccc2n1C	167768140	NTXOAQLEGRZYSM-UHFFFAOYSA-N	289.770	2.881	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC(=O)C[C@@H]1c1ccccc1	585087845	WUCRUMVUKAWLMY-MRXNPFEDSA-N	282.343	2.870	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)[C@@H]1CCCc2sccc21	168245981	COQFTKDMYWAZDY-VXGBXAGGSA-N	293.388	2.634	0	50	CFAA	
CCN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)C1CC1	170639690	BLBNAZJJUPUYML-GFCCVEGCSA-N	268.401	2.728	0	50	CFAA	
CC(=O)c1ccc(NC(=O)c2coc(C3CCC3)n2)nc1	194781872	ZIALBLUFQVMDAR-UHFFFAOYSA-N	285.303	2.792	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2CCCc3c[nH]nc32)c(C2CC2)n1	583187638	KXHOJRONGWOZJT-AWEZNQCLSA-N	296.374	2.798	0	50	CFAA	
CCc1csc(CNc2cc(C)nc(CC)n2)n1	952860396	OVNBKKYCFMTBHY-UHFFFAOYSA-N	262.382	2.978	0	50	CFAA	
O=C(c1ccoc1)N1CCC([C@@H](O)c2cccs2)CC1	1506422337	QGHDALCAIXBKGL-CQSZACIVSA-N	291.372	2.927	0	50	CFAA	
Cc1nccc(-c2ccccc2)c1C(=O)N[C@H]1CC[C@H](N)C1	213380741	KIVBQLRJPIRNLB-GJZGRUSLSA-N	295.386	2.667	0	50	CFAA	
Cc1cc(O)nc(N[C@@H](c2ncc(C)s2)C2CC2)n1	1615054397	IQZPWZWBTLKCSF-LLVKDONJSA-N	276.365	2.819	0	50	CFAA	
O=C1NC[C@H](Cc2ccccc2)C(=O)N1Cc1ccccc1	1615586258	LTODDWBFRYADKR-INIZCTEOSA-N	294.354	2.597	0	50	CFAA	
CCn1nc(-c2cc(Cl)c(O)cc2F)nc1N(C)C	1772806858	LGTGQASZUYGQJD-UHFFFAOYSA-N	284.722	2.529	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)c1c[nH]nc1C1CCCCC1)C2	1772808587	VBTMZKJVUFYGJI-WBMJQRKESA-N	273.380	2.939	0	50	CFAA	
C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1	5171611	DGLIEEWVBQVCDU-GFCCVEGCSA-N	283.327	2.949	0	50	CFAA	
Oc1cccc(CN2CCN(Cc3ccccc3)CC2)c1	19537365	WMAGEFBUJAVGMR-UHFFFAOYSA-N	282.387	2.710	0	50	CFAA	
CCN(CCn1cnc2cc[nH]c2c1=O)c1cccc(C)c1	1857731776	ORBPQSRLYMDFCC-UHFFFAOYSA-N	296.374	2.560	0	50	CFAA	
O=C(NC[C@H]1CCC[C@@H](CO)C1)c1cc2ccccc2o1	314657342	OIMFXQHFYWRHKS-QWHCGFSZSA-N	287.359	2.961	0	50	CFAA	
Cc1ccccc1-c1cc(NC(=O)[C@@H]2CO[C@@H](C)C2)[nH]n1	225490743	CKTOTVRCLCMIFF-RYUDHWBXSA-N	285.347	2.749	0	50	CFAA	
C[C@H]1CC(c2nc(C3(S(C)(=O)=O)CC3)no2)C[C@H](C)C1	350575059	MRGPTSWWLNSVRI-NXEZZACHSA-N	298.408	2.643	0	50	CFAA	
COc1ccc(C(=O)NCC2(O)CCCCCC2)c(C)c1	266150094	IYEWEZPJHQGFES-UHFFFAOYSA-N	291.391	2.819	0	50	CFAA	
CCc1ccc2occ(C(=O)NC(C)(C)c3cnn[nH]3)c2c1	818027126	ICBRKHZQEAWADJ-UHFFFAOYSA-N	298.346	2.778	0	50	CFAA	
O=C(O)c1ccccc1OCc1cccn2ccnc12	1775994352	ASNFALNEKYHMDE-UHFFFAOYSA-N	268.272	2.612	0	50	CFAA	
COc1cc(Cl)ccc1C(=O)NC[C@@H]1CCCCCN1	219894203	KASHGKNKZUZXAF-LBPRGKRZSA-N	296.798	2.611	0	50	CFAA	
O=C(NC[C@H]1CCCO1)Nc1ccc(Cl)cc1	133433	HMQHVBWYODJWNW-LLVKDONJSA-N	254.717	2.641	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(Br)cc1)[C@@H]1CCCO1	6725973	MUWGSGMGIJGAGL-SKDRFNHKSA-N	298.180	2.746	0	50	CFAA	
C[C@H](NCc1cccc2[nH]ccc12)[C@@H](O)C(F)(F)F	631234595	DUFABZCIKUASSG-QPUJVOFHSA-N	272.270	2.569	0	50	CFAA	
Fc1cc(Cl)ccc1CNCCc1cnccn1	355124601	ONPAGMMAVAWTCY-UHFFFAOYSA-N	265.719	2.601	0	50	CFAA	
CCC(=O)Nc1nc2ccccc2n1CCN(CC)CC	186881	ILDRFQKSQUNNNO-UHFFFAOYSA-N	288.395	2.727	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccccc2)c(C)c1	362540	SIFRTLAFJDVUJF-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
COc1ccccc1NC(=O)c1ccccc1OC	438625	WMGKROJDRRVDMQ-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
CSc1sc(SC)c(C(=O)O)c1C(=O)O	2810240	AJNICLPJHGGBOW-UHFFFAOYSA-N	264.349	2.588	0	50	CFAA	
CCCCNC(=O)c1ccccc1C(=O)NCCCC	2998173	CALJQXBUHJNONT-UHFFFAOYSA-N	276.380	2.746	0	50	CFAA	
O=C(O)C[C@H](c1ccsc1)N1Cc2ccccc2C1=O	3855996	XZFCONXROBVTJR-CYBMUJFWSA-N	287.340	2.920	0	50	CFAA	
COC(=O)c1cc2ccc(Br)cc2n1C	8417049	RCDWEKOOOHATJC-UHFFFAOYSA-N	268.110	2.727	0	50	CFAA	
C[C@@](O)(CNCc1ccc2cn[nH]c2c1)c1ccccc1	114508303	HXSCQWJAKNTRBK-QGZVFWFLSA-N	281.359	2.560	0	50	CFAA	
Cc1ccsc1CNc1ccc2[nH]c(=O)[nH]c2c1	9422340	BWCNAFRQOWRHLF-UHFFFAOYSA-N	259.334	2.838	0	50	CFAA	
CCOCCOc1ccccc1C(=O)Nc1nccs1	9824917	QSPQSBAGMUFLSI-UHFFFAOYSA-N	292.360	2.811	0	50	CFAA	
CC(=O)Nc1cccnc1NC(=O)/C=C/c1cccs1	135256661	ZAMXOEJTIZUTDU-VOTSOKGWSA-N	287.344	2.753	0	50	CFAA	
CCc1nccc(CN(C)CC[C@H](O)c2ccccc2)n1	215072863	GMDPVEGQLOMJCI-INIZCTEOSA-N	285.391	2.595	0	50	CFAA	
COC(=O)Cc1nc(C(C)C)nn1-c1ccc2c(c1)CCC2	65428953	WUKWLPZWXBSWQR-UHFFFAOYSA-N	299.374	2.595	0	50	CFAA	
CCN1CCC[C@@H]1CNCc1ccc(SC)cc1	22935925	JNQOWQSPUFWFHF-CQSZACIVSA-N	264.438	2.982	0	50	CFAA	
O=c1c2ccccc2ncn1CCCNC1CCCCC1	20734244	AOAMEZHOKOJHLR-UHFFFAOYSA-N	285.391	2.709	0	50	CFAA	
Cc1cnc(NCc2cc(C(C)C)no2)nc1N(C)C	65421745	DWWRJKVWCSJLKZ-UHFFFAOYSA-N	275.356	2.575	0	50	CFAA	
CCc1ccccc1O[C@H](C)C(=O)NCc1ccncc1	20453048	MQUVUMGELXXZSV-CYBMUJFWSA-N	284.359	2.728	0	50	CFAA	
CCC[C@H](O)CNC(=O)c1cc2ccccc2s1	126306460	XAPWZPJDFCIVLR-NSHDSACASA-N	263.362	2.792	0	50	CFAA	
Cc1ccc(F)c(CNC(=O)C[C@H]2CCCCN2C)c1F	215351680	MPRONOBXSSSBSL-GFCCVEGCSA-N	296.361	2.764	0	50	CFAA	
COC(=O)[C@@H](C)N[C@@H]1CCC[C@H](c2ncccc2C)C1	253431851	VBFAGTQNOLOIDV-HZSPNIEDSA-N	276.380	2.567	0	50	CFAA	
O=C(O)C[C@H](Cc1ccccc1)C(=O)Nc1ccccc1	4756056	NKTILEMBPYSAIR-AWEZNQCLSA-N	283.327	2.959	0	50	CFAA	
Cc1ncn(C[C@@H]2CN(Cc3ccccc3)CCCO2)c1C	284166098	QLMUVUDXBYDORH-SFHVURJKSA-N	299.418	2.791	0	50	CFAA	
CC(=O)C1(c2ccccc2)CCN(Cc2[nH]cnc2C)CC1	72162322	OAMLKQJQDJGDTK-UHFFFAOYSA-N	297.402	2.841	0	50	CFAA	
CSc1cncc(NCc2cccc(-c3nnc[nH]3)c2)n1	132280377	BMKVLWSRTSGYSC-UHFFFAOYSA-N	298.375	2.596	0	50	CFAA	
N[C@@H]1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C1	132412129	GHNVCJXVIRTCJV-CLUFZFBRSA-N	285.174	2.566	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CN[C@H](C)C(=O)O)o1	262041088	PDAYKOCZZIOEJU-SNVBAGLBSA-N	277.295	2.957	0	50	CFAA	
O=C(Nc1cccnc1)N[C@@H]1CCc2ccccc2OC1	375708011	PVBIPZDGVRAFKS-CQSZACIVSA-N	283.331	2.597	0	50	CFAA	
CCc1ncnc(CC)c1C(=O)N1C[C@H](C)C[C@@H](C)C1	334442871	DEKWPMAUUNPFHR-VXGBXAGGSA-N	275.396	2.720	0	50	CFAA	
CC(C)Cc1nc2ccc(NC(=O)[C@H]3CCCO3)cc2[nH]1	218611133	YPGXBYHBRCEKQF-CQSZACIVSA-N	287.363	2.879	0	50	CFAA	
O=C([C@H](O)c1ccccc1)N1CCC[C@H]1c1ccco1	174907372	CTYFCINHTNLMKV-DZGCQCFKSA-N	271.316	2.677	0	50	CFAA	
C[C@@H](C(=O)O)C(=O)N1CCC[C@@H](C)c2ccccc21	263548069	IQWWLIRGSGFTHG-GHMZBOCLSA-N	261.321	2.638	0	50	CFAA	
COc1ccc(-c2cc(OC(F)(F)F)ccc2O)nn1	426536212	BIIBYSIWSDZVPH-UHFFFAOYSA-N	286.209	2.756	0	50	CFAA	
CCCCN(C)C(=O)[C@@H](c1ccc(F)cc1)N(C)C	95381092	BXHUVMZWHQTWGC-CQSZACIVSA-N	266.360	2.687	0	50	CFAA	
COc1ccc(C[C@H]2CC(=O)N(c3ccccc3)C2)cn1	240936850	SEVVAGQFAHQVMN-AWEZNQCLSA-N	282.343	2.686	0	50	CFAA	
CCCCOc1cc(F)ccc1-c1cc(O)nc(=N)[nH]1	534581115	GBSDBKSMZQQZQK-UHFFFAOYSA-N	277.299	2.580	0	50	CFAA	
O=c1c2cccc(F)c2ncn1CCCC[C@H]1CCCO1	584902489	YYOOQJIEVLNRGN-LBPRGKRZSA-N	290.338	2.885	0	50	CFAA	
CC(=O)[C@H]1COc2c(Br)cccc2C1	675063704	LEPPSZUOHVZRJX-SECBINFHSA-N	255.111	2.589	0	50	CFAA	
CC[C@@](CC(=O)O)(NC(=O)OC(C)(C)C)C(C)C	686852575	AJAOZLLOTNEECJ-ZDUSSCGKSA-N	259.346	2.791	0	50	CFAA	
C=CC(=O)N(C1CCCC1)[C@@H](C)c1nnc2ccccn12	1875375833	JRIAGDJPKYSFQX-LBPRGKRZSA-N	284.363	2.748	0	50	CFAA	
O=C(Nc1ccc(OC[C@@H]2C[N@@]2CC2CC2)cc1)C1CC1	1875380799	AELKWWCYMHNVKM-HNAYVOBHSA-N	286.375	2.508	0	50	CFAA	
O=C(Nc1ccc2ncccc2c1)C12CC(C3CNC3)(C1)C2	1875304286	GBCGXHFQVIYBEF-UHFFFAOYSA-N	293.370	2.563	0	50	CFAA	
CN(C(=O)COCC1CCC1)[C@H]1CCc2ccccc21	1875307132	UNHNWSXIGYPODX-INIZCTEOSA-N	273.376	2.949	0	50	CFAA	
CN[C@H]1CC[C@@H](NC(=O)c2nc3ccccc3cc2C)CC1	1875277980	RLGQVVHIYOTXEB-GASCZTMLSA-N	297.402	2.804	0	50	CFAA	
C=CC(=O)N[C@@H]1C[C@H]1Cc1ccc(C(F)(F)F)cc1	1776000294	PCOMQORPWRCVDL-ZYHUDNBSSA-N	269.266	2.939	0	50	CFAA	
O=C(O)Cc1ccc(Br)cc1Br	59425488	FOTKDKHMRQKYHB-UHFFFAOYSA-N	293.942	2.839	0	50	CFAA	in-vitro
CC(C)(C)[C@@H]1COC(C2=N[C@H](C(C)(C)C)CO2)=N1	219761927	DMAXOMSMCSRQLF-UWVGGRQHSA-N	252.358	2.673	0	50	CFAA	
COc1cc(-c2ccccc2)ccc1CN1CC[C@@H](N)C1	225434866	DJCQRLXAVOCXRG-QGZVFWFLSA-N	282.387	2.895	0	50	CFAA	
C[C@@H]1CCN(C(=O)/C=C/c2cc(CO)cs2)C1(C)C	1506415984	FUPGGEVPWRXZLD-SGUJLRQBSA-N	279.405	2.901	0	50	CFAA	
O=C(c1cc(-c2ccccc2)on1)N1CCCCC1	815040	GQEJEWZYQXVVQB-UHFFFAOYSA-N	256.305	2.968	0	50	CFAA	
CC[C@@H](C)C(=O)c1c(O)c(C)c(O)c(C)c1OC	225550074	QMIYXGPKSPBDTD-SSDOTTSWSA-N	252.310	2.952	0	50	CFAA	biogenic
COc1ccc(NC(=O)/C=C/c2ccco2)cc1OC	444485	WWDBCJWOESKRBS-SOFGYWHQSA-N	273.288	2.949	0	50	CFAA	
O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCOCC1	445247	FXOCIKJTOXGQMY-DUXPYHPUSA-N	286.158	2.865	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	6906188	NMXRIWQVWHHUMX-UHFFFAOYSA-N	297.298	2.662	0	50	CFAA	
Cc1nccc([C@@H](C)NC(=O)CC2(C(F)(F)F)CC2)n1	1615578688	WCJNMSGDKOZOCP-MRVPVSSYSA-N	287.285	2.695	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)Cc1ccc(N(C)C)nc1	215837293	ARWXPSHLTJQOMA-OAHLLOKOSA-N	277.412	2.539	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)Cn1ccc3ccccc31)C2	1772815071	CVMRTVYVGXLRNQ-CZUORRHYSA-N	254.333	2.510	0	50	CFAA	
O=C(N1CCC[C@H]1C1(O)CC1)C12CC3CC(CC(C3)C1)C2	1772806540	BBZWPJRPMFFJBV-RDVIWEACSA-N	289.419	2.719	0	50	CFAA	
O=C(c1cc2ccccc2cn1)N1CCC[C@H](C2(O)CC2)C1	1772811574	ZJGKBWHZCLSNIK-HNNXBMFYSA-N	296.370	2.612	0	50	CFAA	
CN1CCC(NC(=O)c2cc(Cl)cc(Cl)c2)CC1	16605073	MNJQGGOLSXVNSG-UHFFFAOYSA-N	287.190	2.817	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)CCCC(=O)O	4893513	CTWLCBIXQHPZMA-UHFFFAOYSA-N	271.700	2.542	0	50	CFAA	
O=C(c1ncc(F)cc1F)N1CCC[C@H]1c1cccnc1	336109962	RVGBGPJWVYNEQU-ZDUSSCGKSA-N	289.285	2.732	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1nccnc1C1CC1	906411742	UWPNTLQMSACCMI-NSHDSACASA-N	283.331	2.760	0	50	CFAA	
Cc1ccc(OCCN(C)C[C@@H]2CCCOC2)cc1	107695555	IFNLMQBBIBIFOP-HNNXBMFYSA-N	263.381	2.732	0	50	CFAA	
COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C)c(C)c1	303380	VHLCVOVYWZAIIY-AWEZNQCLSA-N	277.364	2.621	0	50	CFAA	
O=C(O)C[C@H]1CCCN(Cc2ccncc2Cl)CC1	299742731	ITEHNFBGDONSIH-NSHDSACASA-N	282.771	2.812	0	50	CFAA	
CCNCc1nc(-c2ccncc2Cl)cs1	416404822	XXKGDZRUHHFBCE-UHFFFAOYSA-N	253.758	2.968	0	50	CFAA	
CC(C)(C)[C@@H]1CCc2nnc(Cn3ccnc3)n2CC1	2100477116	GVRDPZILPPDCHT-GFCCVEGCSA-N	273.384	2.522	0	50	CFAA	
C[C@@H](Cn1cnnc1)N[C@@H](C)c1cccc2cccnc12	2325773906	VKXLSBFJKHVODP-STQMWFEESA-N	281.363	2.566	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1cccs1)c1ccccc1	170213	CYMOZMDLRXEQTP-SNVBAGLBSA-N	267.375	2.788	0	50	CFAA	
CC(C)(C)Nc1nc(Cl)nc(N2CCCCC2)n1	296158	NWUZIYBHFAYYKA-UHFFFAOYSA-N	269.780	2.726	0	50	CFAA	
O=C(c1cccs1)c1nc2c(n1O)CCCCC2	453531	WWUOWMMGMKCOKP-UHFFFAOYSA-N	262.334	2.682	0	50	CFAA	
O=C(c1cn2ccsc2n1)N1CCCc2ccccc2C1	2356165246	ZMHQMDAZKPIUIG-UHFFFAOYSA-N	297.383	2.984	0	50	CFAA	
C[C@@H](NC(=O)Cn1cnc2ccccc21)c1ccccc1	4414384	JVOVIPGGDJQWOR-CYBMUJFWSA-N	279.343	2.914	0	50	CFAA	
CC(C)(C)c1cc(NS(=O)(=O)c2cccs2)no1	6699043	JIEJNCFZOPYYEN-UHFFFAOYSA-N	286.378	2.834	0	50	CFAA	
CCc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)cs1	6729202	HKFQWVNXFLVADC-BXKDBHETSA-N	253.367	2.608	0	50	CFAA	
O=C(Nc1nncs1)c1ccc(F)cc1Cl	6731347	MSYGWNGMMYMSSG-UHFFFAOYSA-N	257.677	2.583	0	50	CFAA	
C[C@H]1Cc2ccccc2N1C(=O)CSc1ncccn1	6913536	JLZFOSKUZSHECN-NSHDSACASA-N	285.372	2.547	0	50	CFAA	
CCN(CCOC)[C@H](C(=O)O)c1ccc(OC(C)C)cc1	55370349	RFTIQKOIWGAJDB-HNNXBMFYSA-N	295.379	2.568	0	50	CFAA	
O=c1cc(-c2ccc(F)cc2)[nH]c2nc3ccccc3n12	100792313	DWNIOIKLVVHUGH-UHFFFAOYSA-N	279.274	2.982	0	50	CFAA	
Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)o1	20344820	MMTDDVFTKPYHCC-UHFFFAOYSA-N	298.386	2.854	0	50	CFAA	
O=C1N2CCN=C2CC1(c1ccccc1)c1ccccc1	25758783	LEFHJVAOWXTANP-UHFFFAOYSA-N	276.339	2.617	0	50	CFAA	
CC(C)Cc1nc([C@@H]2CCCN2C)n(-c2ccccn2)n1	65527235	QVGCMYXYZZVRJN-ZDUSSCGKSA-N	285.395	2.628	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H](C)NC(=O)c1cccs1	20284093	FHIJCNOLLJJJFN-LLVKDONJSA-N	288.372	2.814	0	50	CFAA	
FC(F)(F)c1ccnc(N2CCCO[C@H]3CCC[C@H]32)n1	230152089	KKSFBFMFLFTWIQ-ZJUUUORDSA-N	287.285	2.643	0	50	CFAA	
C[C@H](C(=O)O)c1ccc2c(c1)Cc1cccnc1O2	654	TVQZAMVBTVNYLA-VIFPVBQESA-N	255.273	2.966	0	50	CFAA	biogenic,world
Cc1nc(N2CCCCC2)nc(N2CCCCC2)c1C=O	327565	HYYRVOSDRRXGEE-UHFFFAOYSA-N	288.395	2.578	0	50	CFAA	
CO[C@H](C)c1nsc(Sc2nc(C)co2)n1	328805088	NCIJYJRALAPEMH-ZCFIWIBFSA-N	257.340	2.693	0	50	CFAA	
Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](c1cn(C)nc1C)N2	2784138	IUHNCVSIMQBKPZ-WDEREUQCSA-N	281.310	2.597	0	50	CFAA	
C[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccncn1	71707842	IZFODWQQEOTJSQ-SECBINFHSA-N	297.284	2.935	0	50	CFAA	
CCOC1CC2(CCN(Cc3cncs3)C2)C1	367699715	IUDVDEFIVSYEJB-UHFFFAOYSA-N	252.383	2.534	0	50	CFAA	
COc1ccc(CCN)cc1-c1ccnc2c1ccn2C	72144624	SGMYARZDYQDFRM-UHFFFAOYSA-N	281.359	2.750	0	50	CFAA	
O=S1(=O)CCC2(CCN(C[C@@H]3CC=CCC3)CC2)CC1	334550300	ROZZTCAPIDVWDF-OAHLLOKOSA-N	297.464	2.634	0	50	CFAA	
CCC(CC)n1nc(C(=O)N2CC3(CC3)C2)cc1C	452277372	MRVWPQMDYLNWOY-UHFFFAOYSA-N	261.369	2.789	0	50	CFAA	
c1nc(N2CCCC2)cc(N2CCC[C@H](C3CC3)C2)n1	377142782	RMPDTDUJRHQZFJ-AWEZNQCLSA-N	272.396	2.703	0	50	CFAA	
Cc1cc(C2CCC2)nc(N(C)CC2CCN(C)CC2)n1	71551836	QHVKQWPXIJETAQ-UHFFFAOYSA-N	288.439	2.831	0	50	CFAA	
O=C1NCc2c(NC(=O)N3CCC[C@@H](C4CC4)C3)cccc21	288839476	NNCCSOJYUIKYFE-GFCCVEGCSA-N	299.374	2.584	0	50	CFAA	
CCc1nc(N[C@H](CC)CO)c2cc(C)sc2n1	41090762	LCBLZFCJPZERRT-SECBINFHSA-N	265.382	2.745	0	50	CFAA	
O=C(O)C[C@H](NC(=O)Cc1ccsc1)c1cccs1	225441898	OXWBSYCZJUAWLV-JTQLQIEISA-N	295.385	2.684	0	50	CFAA	
O=S(=O)(Cc1ccccc1)C(Cl)(Cl)Cl	45069273	BZECDERAAXZWSG-UHFFFAOYSA-N	273.568	2.929	0	50	CFAA	
CC1(C)C[C@H](CNC(=O)c2ccc3cccnc3n2)CCO1	616182083	DSEGDPCJRILGJF-GFCCVEGCSA-N	299.374	2.565	0	50	CFAA	
O[C@@H](C[C@@H]1CCCN1c1cnccn1)c1ccccc1	266205976	LDSQNSAVTKUENV-GJZGRUSLSA-N	269.348	2.569	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C[C@H](C(F)(F)F)C1	382699450	NGBSMBNZYWUQCC-YUMQZZPRSA-N	297.273	2.507	0	50	CFAA	
Cc1[nH]nc(C(=O)NC/C=C/c2ccccc2)c1Cl	426444968	OVGAPARSCSBNLJ-VMPITWQZSA-N	275.739	2.815	0	50	CFAA	
CC(C)Cc1nc(C(=O)N2C[C@H](C)N(C)[C@H](C)C2)cs1	294120496	ZPZARZNWDRADPO-TXEJJXNPSA-N	295.452	2.506	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2cn(CCC)nc2C)C1	91288614	LHKXVTAIGRTHKT-CQSZACIVSA-N	293.411	2.633	0	50	CFAA	
CC[C@@]1(CO)CCCN(Cc2noc(C3CCCC3)n2)C1	91656442	ALKXACAOVCBMPU-MRXNPFEDSA-N	293.411	2.712	0	50	CFAA	
O=C1OC[C@H](CO)N1Cc1ccccc1-c1ccccc1	95497743	ZSTGDQCRPWLXSV-HNNXBMFYSA-N	283.327	2.667	0	50	CFAA	
CCCCOc1cc(N)c(N)cc1Br	95217871	BWRAUXOALMKJNM-UHFFFAOYSA-N	259.147	2.792	0	50	CFAA	
O=C(CCc1n[nH]c2c1CCCC2)NCC1=CCCCC1	97514176	XWNNBZFSMGJSLP-UHFFFAOYSA-N	287.407	2.838	0	50	CFAA	
O=C(NCc1ccc(Cl)cc1)c1cccc2nn[nH]c12	182667798	ZOFNRTZTOUJMPZ-UHFFFAOYSA-N	286.722	2.541	0	50	CFAA	
C1=CC2(CCN(CCn3cccn3)CC2)c2ccccc21	299790608	BPPSSJUWVDTHJH-UHFFFAOYSA-N	279.387	2.944	0	50	CFAA	
CN1CCC2(CCC1=O)CCN(CCC(F)(F)F)CC2	823769855	IYSUTOLEUJGTAN-UHFFFAOYSA-N	292.345	2.663	0	50	CFAA	
CCOCC1(CNC(=O)CCC(F)(F)F)CCC1	823318451	DWFOZVVBGBCBCV-UHFFFAOYSA-N	267.291	2.652	0	50	CFAA	
O=C(C[C@H](Cc1ccccc1)c1ccco1)N1CCOCC1	827968280	MNGVTXHMJUJVLX-INIZCTEOSA-N	299.370	2.855	0	50	CFAA	
C[C@H]1CCN([C@H](C)C(=O)Nc2nccs2)CC12CCC2	271328904	LOPDZCFCOSFZBK-NWDGAFQWSA-N	293.436	2.982	0	50	CFAA	
C1=C(c2cccnc2)CN(c2ncnc3[nH]ccc23)CC1	1163389883	FWDOEZKYGYMGSL-UHFFFAOYSA-N	277.331	2.647	0	50	CFAA	
O=C1CNC(=O)N1C/C=C/c1ccc(-c2ccccc2)cc1	1875378675	ANQYEEJRWCFNST-SNAWJCMRSA-N	292.338	2.919	0	50	CFAA	
CC[C@H](C(=O)N1CCC(CC)(CC)C1)N(C)CC	952979068	QTPCOAYAMACMCB-CYBMUJFWSA-N	254.418	2.755	0	50	CFAA	
Cc1nnc(N2CCC[C@]3(C=Cc4ccccc4O3)C2)o1	896886402	XYMSCDSYKUBTQT-INIZCTEOSA-N	283.331	2.823	0	50	CFAA	
Cc1ncsc1CCN1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21	246761458	DRTPRFXPKBAXPB-XQQFMLRXSA-N	294.420	2.712	0	50	CFAA	
O=C(Nc1ccc(C(F)(F)F)cc1)c1ncccn1	72437076	MFMIPVXEDRLRBQ-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
Cc1cc(-n2cccn2)ccc1CNC(=O)[C@@H](C)C1CC1	1365148008	HUCQPCLYHPZTPT-ZDUSSCGKSA-N	283.375	2.843	0	50	CFAA	
O=C(Nc1cccnc1)N1CC[C@]2(C1)OCc1ccccc12	185926192	VVSBIKAWGKUZOJ-QGZVFWFLSA-N	295.342	2.745	0	50	CFAA	
CCS(=O)(=O)c1ccc(NCc2cncc(C)c2)cc1	170604523	DTNRKFVDFUONPW-UHFFFAOYSA-N	290.388	2.796	0	50	CFAA	
Fc1cc(CNc2cnccn2)ccc1OC(F)F	170612169	AIOSKLNDJULWDO-UHFFFAOYSA-N	269.226	2.829	0	50	CFAA	
Cc1nc(COC(=O)C[C@@H](CN)CC(C)C)c(C)s1	408525635	MHNWNNUFCBOBCO-LBPRGKRZSA-N	284.425	2.814	0	50	CFAA	
CN(C(=O)c1cn[nH]c1)[C@H]1CCC[C@@H]1Cc1ccccc1	408513887	ZHEVAOVPSSCKMF-ZBFHGGJFSA-N	283.375	2.893	0	50	CFAA	
CC(C)C(C)(C)CNC(=O)N[C@H]1CCC[C@H]1CCO	225472391	BNKUTTLAWWCTCK-STQMWFEESA-N	270.417	2.519	0	50	CFAA	
COc1ccc([C@H]2C[C@@H](C)CN2CCC2OCCO2)cc1	195565958	GMNKJOBJMRGVCS-CZUORRHYSA-N	291.391	2.841	0	50	CFAA	
Nc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)O	196503826	KVBASVOCOAFCSY-UHFFFAOYSA-N	290.706	2.873	0	50	CFAA	
O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccnn1C(F)F	668884714	OYHKCMLGYKCZIG-UHFFFAOYSA-N	295.293	2.911	0	50	CFAA	
CC(C)c1cccc(NC(=S)N2CCO[C@@H]3C[C@H]32)c1	793266508	AYMBBXAENJLPPX-ZIAGYGMSSA-N	276.405	2.980	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1	323984	YXJGFYBONFESMN-UHFFFAOYSA-N	282.752	2.844	0	50	CFAA	in-vitro
Cc1nc2c(cnn2-c2cccc(F)c2)c2[nH]ccc(=O)c12	1548338329	KJKJQUSTGBAPQI-UHFFFAOYSA-N	294.289	2.710	0	50	CFAA	
CC[C@H](N1CCSC1=S)n1nnc2ccccc21	15781768	AXMDDGZETIMBPJ-LLVKDONJSA-N	278.406	2.674	0	50	CFAA	
O=C(Nc1ccc(F)cc1)N1CC[C@H](O)C[C@@H]1C1CC1	1772711164	ZNJIPUJMAOPHMC-UONOGXRCSA-N	278.327	2.593	0	50	CFAA	
Cc1ocnc1-c1nnc2n1C[C@@H](c1ccccc1)C2	1775981379	RLWMIZKPEIQZCB-LBPRGKRZSA-N	266.304	2.581	0	50	CFAA	
Fc1ccc(N2CCN(Cc3nccs3)CC2)cc1	138211270	NZXNCIGSKMHFNS-UHFFFAOYSA-N	277.368	2.604	0	50	CFAA	
CCC(=O)NC[C@@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	11913469	DTSLVINVTWOBNN-AWEZNQCLSA-N	296.370	2.887	0	50	CFAA	
O=S(=O)(Cc1c(F)cccc1Cl)N1CCCCC1	16579118	LWXUUPHSDSBNLZ-UHFFFAOYSA-N	291.775	2.795	0	50	CFAA	
Cn1ncc(-c2ncc(C(F)(F)F)cc2Cl)c1N	169798495	ZHMGQFWFOVYLOP-UHFFFAOYSA-N	276.649	2.737	0	50	CFAA	
COc1ccccc1[C@H](NC(=O)[C@@H]1CCNC1)C(C)(C)C	237278348	FGTHWKYPPKQROV-DOMZBBRYSA-N	290.407	2.508	0	50	CFAA	
Cc1cccc([C@@H]2C[C@H]2C(=O)N2CCCC[C@H]2C(=O)O)c1	252585040	FRHKQBVOVYQFPS-ZNMIVQPWSA-N	287.359	2.564	0	50	CFAA	
O=S(=O)(NCc1ccco1)c1ccc(F)c(Cl)c1	465670	OKZAAICCELPWBJ-UHFFFAOYSA-N	289.715	2.551	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)NCc2ccco2)cc1C	8495272	HNORBOJDKMWFTO-CYBMUJFWSA-N	273.332	2.980	0	50	CFAA	
OCc1ccc(CN2CCC[C@H]2c2cccnc2)o1	580483951	XHIBDDASBSGYAE-HNNXBMFYSA-N	258.321	2.504	0	50	CFAA	
C[C@@H](CN(C)C)[C@@](C)(O)Cc1ccc(Cl)cc1	2018981	KVHHQGIIZCJATJ-FZMZJTMJSA-N	255.789	2.831	0	50	CFAA	endogenous,world
CC1=CCCN(C(=O)c2cncc(-n3cccc3)c2)C1	2325804810	SBFYPKHZZLLDHJ-UHFFFAOYSA-N	267.332	2.665	0	50	CFAA	
Cc1cccnc1[C@H](C)NC1=NC[C@@H]2CC[C@H](C)CN12	2325864141	HRCWWEZIKPPCEY-UBHSHLNASA-N	272.396	2.511	0	50	CFAA	
CC[C@H]1CCCCN1S(=O)(=O)c1ccccc1	293523	PZIFIOGAKYDXKM-LBPRGKRZSA-N	253.367	2.640	0	50	CFAA	
S=C(NCc1ccc(Cl)cc1)NCc1cccnc1	612054	CFXAHEJIMZETSQ-UHFFFAOYSA-N	291.807	2.899	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H]1[C@H]3CC=CC[C@@H]3C(=O)N1CC2	4795609	CDEBJPXHVFFDPH-DCGLDWPTSA-N	299.370	2.726	0	50	CFAA	
COC(=O)c1cscc1NC(=O)OC(C)(C)C	8698487	XLHBETGJNREXTR-UHFFFAOYSA-N	257.311	2.882	0	50	CFAA	
Cc1nn(CCNC(=O)c2cccs2)c(C)c1Cl	8714490	IVNVOKVDNGYYQZ-UHFFFAOYSA-N	283.784	2.645	0	50	CFAA	
O=Cc1c(Cl)cccc1I	75629664	NWXVAUFKPOPUAV-UHFFFAOYSA-N	266.465	2.757	0	50	CFAA	
Cn1cncc1-c1noc([C@H]2CCc3ccccc32)n1	350879239	FYVMFDOUFJQUKB-LBPRGKRZSA-N	266.304	2.548	0	50	CFAA	
O=C(N[C@H]1CCc2ccccc2C1)c1ccc2c(c1)OCO2	60392116	MEHDUCUDPKHRCV-HNNXBMFYSA-N	295.338	2.703	0	50	CFAA	
COc1cc(N[C@H](Cn2ccnc2)c2ccccc2)ncn1	65380408	JYIODALEBJNNOF-CQSZACIVSA-N	295.346	2.535	0	50	CFAA	
CN(C)c1c(CC(=O)O)cccc1C(=O)c1ccccc1	26383672	YWLBYZXTJKMZPN-UHFFFAOYSA-N	283.327	2.611	0	50	CFAA	
COc1ccccc1-n1nc(C)nc1-c1ncccc1C	65423336	KUHRGOFAQMASBF-UHFFFAOYSA-N	280.331	2.955	0	50	CFAA	
NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F	2541319	OYXFWPXMRHRCTB-UHFFFAOYSA-N	257.133	2.823	0	50	CFAA	
O=C(O)C[C@H](c1ccccc1F)N1Cc2ccccc2C1=O	4085636	WNQHDKVVLDTCQY-OAHLLOKOSA-N	299.301	2.998	0	50	CFAA	
CCc1cc(N[C@H](CC)c2nc(C)no2)n2nccc2n1	72419741	FKPLBMGSHHRGOS-LLVKDONJSA-N	286.339	2.546	0	50	CFAA	
O=C([C@H]1CC(c2ccccc2)=NO1)N1CCC[C@@H]1C1CC1	363386388	OEOATPZPBUCHBB-HZPDHXFCSA-N	284.359	2.581	0	50	CFAA	
c1cc2c(cc1-c1noc([C@@H]3CCCO3)n1)CCO2	154752345	OHYDBFCJVWDMQJ-LBPRGKRZSA-N	258.277	2.523	0	50	CFAA	
CC(C)NC(=O)c1ccc(-c2ccnc3c2ccn3C)o1	72411685	GTGDVSQPBQHMBI-UHFFFAOYSA-N	283.331	2.972	0	50	CFAA	
Cc1occc1S[C@H](C)c1nc(-c2nnc[nH]2)no1	131473292	CKPYSUZFPVLMRX-SSDOTTSWSA-N	277.309	2.609	0	50	CFAA	
CN(Cc1cncn1C)C(C)(C)c1ccc2c(c1)OCO2	177028073	PGSXNDRKVPRGQL-UHFFFAOYSA-N	287.363	2.516	0	50	CFAA	
Cc1noc([C@@H]2CCN(C(=O)c3cccc(C)c3C)C2)n1	334430019	JJCLIRNDVGWRCE-CYBMUJFWSA-N	285.347	2.625	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)CC/C=C/c2ccccc2)C1	237942074	JCBNJVBQVSAVKN-BCFOUKGLSA-N	287.359	2.803	0	50	CFAA	
CN(CCn1cccn1)Cc1ccc([C@H]2CCCCO2)o1	216163433	OHBFUFBIWTUTTB-OAHLLOKOSA-N	289.379	2.850	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)Nc1nc2c(s1)CCC2	130966436	RQAMQSAHPSIISB-SSDOTTSWSA-N	290.392	2.714	0	50	CFAA	
Clc1nc(Cl)c2ncn(Cc3ccccn3)c2n1	86014460	BJGWBFNMQDGBGV-UHFFFAOYSA-N	280.118	2.576	0	50	CFAA	
Cc1nn(C)c(C)c1[C@H](C)NC(=O)CC1=CCCC1	426518852	VJVFCDXIBOPMQR-JTQLQIEISA-N	261.369	2.715	0	50	CFAA	
CC(C)C[C@H](NC(=O)Cc1ccccn1)c1cccnc1	220367830	CWQCBXRIFSVFRD-INIZCTEOSA-N	283.375	2.923	0	50	CFAA	
CCC[C@@H]1CCCN1C(=O)Nc1ccc(C(N)=O)cc1C	426525824	GCKMHVODKWCXFJ-CYBMUJFWSA-N	289.379	2.890	0	50	CFAA	
Cc1cnn(CCc2nc(CC(C)C)nn2C(C)C)c1	96130411	CSQGZGXHWJMSJF-UHFFFAOYSA-N	275.400	2.805	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Cl)cc1	239174282	PRRIKTGPPBAHAR-CTTWBBHYSA-N	299.757	2.898	0	50	CFAA	
CN1CCCC[C@@H]1CCn1sc2ccccc2c1=O	95367732	NCZJNUUEPTZSLN-GFCCVEGCSA-N	276.405	2.937	0	50	CFAA	
c1cncc(CCCN2CCC(c3cc[nH]n3)CC2)c1	240228137	KGPVOUJDCGOKOH-UHFFFAOYSA-N	270.380	2.617	0	50	CFAA	
c1ccc2c(c1)ncn2CCN1CCC[C@H](c2cc[nH]n2)C1	252505373	VQOAZHBTSIFAKT-AWEZNQCLSA-N	295.390	2.639	0	50	CFAA	
Fc1nc(OC2CCOCC2)ccc1Br	261494353	VPUMTSULRKXHLP-UHFFFAOYSA-N	276.105	2.541	0	50	CFAA	
COCC(C)(C)C(=O)N(C)Cc1cccc2cnccc12	299762409	VBXLSWWHXQFCEN-UHFFFAOYSA-N	286.375	2.866	0	50	CFAA	
CC(=O)c1c(C)n(O)c2cc(Cl)c(Cl)cc2[n+]1=O	139305699	OWSRJXSVKLLXJX-UHFFFAOYSA-N	288.110	2.611	0	50	CFAA	
COCc1nc([C@H]2CCCO2)n(CCc2ccccc2)n1	824490499	AGLOOPFFDQCRBZ-CQSZACIVSA-N	287.363	2.519	0	50	CFAA	
Cc1cc(CNC(=O)N2C[C@H]3C4CCC(CC4)[C@@H]3C2)on1	1552406651	MMGOHQICSCIFEK-FWIFWCIWSA-N	289.379	2.561	0	50	CFAA	
C=CC(=O)N1CCc2cc(OC)cc(OC)c2C1(C)C	1875368037	KOGFLFMQNXLPPI-UHFFFAOYSA-N	275.348	2.510	0	50	CFAA	
C=CC(=O)NCc1nc(-c2ccccc2)c(C)s1	1875366649	JFKXDYCSNWSQJG-UHFFFAOYSA-N	258.346	2.921	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CC(C2CC2)=NO1	1875292810	UABFTLZEDFRDQF-HNNXBMFYSA-N	270.332	2.669	0	50	CFAA	
CC(C)Cc1cc(N2Cc3c[nH]nc3[C@H](C)C2)ncn1	894894366	NEICYUZJJPCIPI-LLVKDONJSA-N	271.368	2.522	0	50	CFAA	
CC[C@H](CNCCC(=O)O)Oc1ccccc1Cl	1776004751	WKUCWIFUJCPUOA-SNVBAGLBSA-N	271.744	2.562	0	50	CFAA	
C[C@H]1CN(Cc2ccc(Cl)c(F)c2)C[C@@H]1C(=O)O	86774453	MIWUYXRUKOAJSK-WPRPVWTQSA-N	271.719	2.632	0	50	CFAA	
CCCCC(=O)N1CCC[C@H](n2ccnc2CC)C1	169980669	RGLOODSSLQHAQE-ZDUSSCGKSA-N	263.385	2.799	0	50	CFAA	
Cc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3ccnnc3)C2)cc1	278912799	JRVPVUWNEHYCEM-CZUORRHYSA-N	281.359	2.803	0	50	CFAA	
O=C(CNc1ccccc1)Nc1cccc2c1OCCO2	170677463	NBABPVKFHZRTEV-UHFFFAOYSA-N	284.315	2.508	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)NCC12CC3CC(CC(C3)C1)C2	170620793	HFSRQNBZDXCXRX-SXVOREPOSA-N	262.397	2.910	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)NCCSC(F)(F)F)C1	170646675	IIRZBFRTKQYSGH-IUCAKERBSA-N	284.347	2.927	0	50	CFAA	
CC[C@@](C)(O)COc1cccc(Oc2ccncn2)c1	408514246	CLRGQISDCLTYET-OAHLLOKOSA-N	274.320	2.809	0	50	CFAA	
Cc1noc2ncnc(N(C)Cc3cccc(N(C)C)c3)c12	192499844	JLKIVWYWEPFQQB-UHFFFAOYSA-N	297.362	2.629	0	50	CFAA	
Cc1onc(CN(Cc2ccccc2)C2CC2)c1C(=O)O	652385354	DAKZADBVBMSQJM-UHFFFAOYSA-N	286.331	2.846	0	50	CFAA	
Cc1ccc(CNC(C)(C)CC(=O)O)cc1Cl	565723840	IHSYWTIBYQKHBQ-UHFFFAOYSA-N	255.745	2.991	0	50	CFAA	
Cc1cccc([C@@H]2C[C@H]2C(=O)N2CCCC[C@@H]2C(=O)O)c1	195541585	FRHKQBVOVYQFPS-RRFJBIMHSA-N	287.359	2.564	0	50	CFAA	
CCc1nc(C(C)C)ccc1C(=O)N1Cc2cncnc2C1	570814695	QJHGSZCNMUCBIT-UHFFFAOYSA-N	296.374	2.713	0	50	CFAA	
CCn1c(S)nnc1COc1ccc(Cl)cc1	5686869	STSBDYRUSUGXLS-UHFFFAOYSA-N	269.757	2.819	0	50	CFAA	in-vitro
Cc1ncc(CN(CCO)CC[C@H](C)c2ccc(C)o2)[nH]1	1704314795	SLJBOTJFCSNDMW-LBPRGKRZSA-N	291.395	2.608	0	50	CFAA	
FC(F)(F)c1nc(Cl)ncc1Br	34547476	VTIPESROQQNDJL-UHFFFAOYSA-N	261.428	2.911	0	50	CFAA	in-vitro
CC(C)Cc1cc(CNc2ncnc3cc[nH]c23)on1	1772805206	JNRCNZSUQHFXRC-UHFFFAOYSA-N	271.324	2.757	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1	18155527	CNRQOXVGJOGGAK-VCTAVGKDSA-N	283.327	2.591	0	50	CFAA	
CN1CCC(n2ccnc2-c2nc3ccccc3[nH]2)CC1	1857674983	GLLDCYSLKSGZNJ-UHFFFAOYSA-N	281.363	2.693	0	50	CFAA	
CNC[C@H](C)CNC(=O)[C@H](C)c1cc2ccccc2o1	237149835	XXBTZDPKXZFCDB-NWDGAFQWSA-N	274.364	2.508	0	50	CFAA	
Cc1c(Br)cncc1Br	334922	BNCGUATWCKZLLN-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
CCc1nnc(C)cc1C(=O)NC1C[C@H](C)C[C@@H](C)C1	408217778	ZSHFEEWSOFPHOC-GHMZBOCLSA-N	275.396	2.902	0	50	CFAA	
C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)O	3902501	ULRQUCQIGHCXBR-SECBINFHSA-N	288.299	2.524	0	50	CFAA	in-vitro
CC1(C)[C@H](C(=O)Nc2nccs2)CC[C@]1(C)C(=O)O	4661080	BBXZKNURCHZUAR-ISVAXAHUSA-N	282.365	2.609	0	50	CFAA	
C[C@H](CO)N[C@@H]1CCCOc2cc3c(cc21)CCCC3	126587950	JEQAFIMBQVKUEU-MLGOLLRUSA-N	275.392	2.750	0	50	CFAA	
CC(C)(NC(=O)c1nccc2cccnc12)[C@@H]1CCCCO1	828308171	IBLJJVRIJZPKNP-ZDUSSCGKSA-N	299.374	2.707	0	50	CFAA	
Cc1ccc(NC(=O)c2ocnc2C(F)(F)F)c(C)n1	934501099	MTXVJTFTVULDCE-UHFFFAOYSA-N	285.225	2.958	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC[C@@H](c2nc(C)c(C)s2)C1	262338536	FXKHHKLFMXRROQ-VXGBXAGGSA-N	282.409	2.803	0	50	CFAA	
Cc1noc(C)c1-c1noc(C23CCC(CC2)CO3)n1	2325806874	MDUXYQHVRFKUOT-UHFFFAOYSA-N	275.308	2.757	0	50	CFAA	
Cc1cc(C(=O)Nc2cc(Cc3ccccc3)ccn2)n[nH]1	2325822871	SVDVHDFIJCIZSB-UHFFFAOYSA-N	292.342	2.956	0	50	CFAA	
Cc1cnc(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)s1	109293	IIENKKXWWBLWRR-OTYXRUKQSA-N	296.392	2.917	0	50	CFAA	
COc1ccccc1CC(=O)Nc1cccc(NC(C)=O)c1	121909	CJNUAISOOAAFAA-UHFFFAOYSA-N	298.342	2.835	0	50	CFAA	
O[C@H](COC[C@@H]1CC=CCC1)Cn1cnc2ccccc21	180985	UEBKCGDQDVQRRE-CABCVRRESA-N	286.375	2.770	0	50	CFAA	
CC(=O)n1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2	447810	DLIRFSUNLLELCG-UHFFFAOYSA-N	294.354	2.938	0	50	CFAA	
Sc1nnc(-c2ccccc2Br)o1	975406	UIURODGFCJJJFY-UHFFFAOYSA-N	257.112	2.788	0	50	CFAA	
CCn1c(S)nnc1CSc1nc2ccccc2[nH]1	2477781	DUINMUYGRWAHQY-UHFFFAOYSA-N	291.405	2.755	0	50	CFAA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@]3(C)NC(N)=O	2922028	GOHHMTZBLUWLEP-HNNXBMFYSA-N	257.337	2.696	0	50	CFAA	
CCCCNC(=O)C(=O)Nc1ccc(C)c(Cl)c1	2989497	VUKXRWKFTOBHFT-UHFFFAOYSA-N	268.744	2.503	0	50	CFAA	
CCCCS(=O)(=O)Nc1cc(C)ccc1OC	6706528	GQEBEMWJOAMSGM-UHFFFAOYSA-N	257.355	2.545	0	50	CFAA	
CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1	59740762	DMHMGFFYSCLTSZ-OLZOCXBDSA-N	282.428	2.576	0	50	CFAA	
O=C(CSc1ncccn1)c1cc2ccccc2oc1=O	8726646	FXEHCAOUYKEHSW-UHFFFAOYSA-N	298.323	2.558	0	50	CFAA	
CCc1csc([C@H]2CCCN(CCCC(=O)O)C2)n1	116389651	QDIBRGVIQFNGEU-NSHDSACASA-N	282.409	2.750	0	50	CFAA	
C[C@H](NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1	248268148	ULEZJXWEQRHSLI-VIFPVBQESA-N	296.330	2.919	0	50	CFAA	
COc1ccc(CCN(C)Cc2ccoc2)cc1OC	23115242	XUVAYIZNMCDGMR-UHFFFAOYSA-N	275.348	2.971	0	50	CFAA	
OCCN(C[C@@H]1CCOC1)CC12CC3CC(CC(C3)C1)C2	65394499	WMRTZFPBDGWJTK-NUVRTYOOSA-N	293.451	2.534	0	50	CFAA	
O=C(N[C@H]1CCOC1)c1c(Cl)cccc1Cl	179218605	ULCKHBDVUVOXLX-ZETCQYMHSA-N	260.120	2.512	0	50	CFAA	
CN1CC[C@H](NC(=O)C(C)(C)C(F)F)[C@@H]1c1ccccc1	350670899	UZODWFXRQJPZBJ-STQMWFEESA-N	296.361	2.839	0	50	CFAA	
Cc1ccsc1-c1nc(CN2CCN[C@@H](C)C2)c(C)o1	67755220	XXWYDNRKTPGLLW-NSHDSACASA-N	291.420	2.814	0	50	CFAA	
C[C@@](O)(CNCCc1cccc2cccnc12)C(F)(F)F	313839136	ANQMVDXMNOESMW-CQSZACIVSA-N	298.308	2.680	0	50	CFAA	
Cc1cc([C@H]2CCCN(C[C@H]3CCC=CO3)C2)[nH]n1	283059135	PLCBVCHNKWYEGK-UONOGXRCSA-N	261.369	2.590	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3ccncn3)cc2)c1C	360939727	BUHIBBLRPIXOLZ-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
O=C([C@@H]1CC[C@H]2CCCC[C@H]2C1)N1CCCOCC1	366832247	ORTQTQYHKFIEGN-QLFBSQMISA-N	265.397	2.842	0	50	CFAA	
C[C@@H]1CN([C@@H](C)C(=O)NCc2ccccc2Cl)C[C@H]1C	362430583	NXPVYZASVCEBFE-UPJWGTAASA-N	294.826	2.933	0	50	CFAA	
CN[C@@H](C)Cc1noc(COc2ccc3ccccc3c2)n1	261705666	IIRZTAHKRMPNMK-LBPRGKRZSA-N	297.358	2.952	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2n2cccn2)c(O)c1	174054349	DPEWLMWCCITMGA-CABCVRRESA-N	299.374	2.811	0	50	CFAA	
CCCOCC(=O)N1C[C@@H](c2cccs2)C[C@H]1C	371012424	WTZUGVRPKFBZQY-NEPJUHHUSA-N	267.394	2.879	0	50	CFAA	
O=C([C@H]1C[C@H]1C1CCCCC1)N1CCC2(CCNCC2)C1	334196503	KWYCHXIXGXXGES-HOTGVXAUSA-N	290.451	2.805	0	50	CFAA	
Cc1cc(C)nc(-c2ccc(C(=O)N3CCCC3)cc2)n1	32590408	FLFHFLSWRAFFLX-UHFFFAOYSA-N	281.359	2.996	0	50	CFAA	
O=C(NC[C@H]1CCCC1(F)F)c1ccc2c(c1)COC2	334530070	XWSVENBTZQZYGU-CYBMUJFWSA-N	281.302	2.882	0	50	CFAA	
COC(=O)CCCC(=O)Nc1cc(F)cc(Cl)c1	158959810	ZYFLIUNFVAUWCS-UHFFFAOYSA-N	273.691	2.761	0	50	CFAA	
NC(=S)c1ccc(-c2nc3ccccc3[nH]2)cc1	72284091	TYWBPVVWCJOAHL-UHFFFAOYSA-N	253.330	2.864	0	50	CFAA	
Cc1ccc(CC(=O)N2CC[C@H](CO)C[C@@H]2C)c(Cl)c1	335803214	QXDKVYOHMGBAJU-STQMWFEESA-N	295.810	2.810	0	50	CFAA	
Cc1cc(CO)c2cc(Br)ccc2n1	75252604	ZHJCFVXVOSXMJA-UHFFFAOYSA-N	252.111	2.798	0	50	CFAA	
CC(C)[C@@H](C(=O)Nc1nccn1C)c1ccccc1	412735013	UPJRCRDIHCGDRL-CYBMUJFWSA-N	257.337	2.798	0	50	CFAA	
CCOCCNc1ccc(-c2ccccc2OC)nn1	71762870	GCJMHIWRRBMMGJ-UHFFFAOYSA-N	273.336	2.601	0	50	CFAA	
Cc1ccn(C)c(=O)c1NC(=O)c1ccc(Cl)cc1	175703652	PQWNYKPPUWYLLR-UHFFFAOYSA-N	276.723	2.599	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]1C(=O)N1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21	263534026	NSDJLAHEURICLF-YIDVYQOGSA-N	299.370	2.502	0	50	CFAA	
COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1	45952600	MSTHTQPIUXAOAP-ZETCQYMHSA-N	288.130	2.519	0	50	CFAA	
CC(C)(C)n1ncc2c(NCCc3ccoc3)ncnc21	853843157	ITEIBRJLNWSVML-UHFFFAOYSA-N	285.351	2.829	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)N1CCCC1)c1ccc(O)c(F)c1	426374415	RPCKVGNUDJSQBI-NSHDSACASA-N	294.370	2.583	0	50	CFAA	
CCOC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)C[C@@H]1F	238797646	DITQMOAOUPYMFX-HZMBPMFUSA-N	289.347	2.535	0	50	CFAA	
CCn1nc(C)nc1-c1ccc(-c2cc[nH]n2)cc1	426580959	ORQPCQNYORHZQS-UHFFFAOYSA-N	253.309	2.664	0	50	CFAA	
O=C(O)[C@H](c1ccc(F)cc1Cl)N1CCSCC1	95362752	CSICZJSCCSLYLG-NSHDSACASA-N	289.759	2.654	0	50	CFAA	
CC(C)(C)OC(=O)OC1CN(C(=O)OC(C)(C)C)C1	96032215	TZOOGHIVXWVYDA-UHFFFAOYSA-N	273.329	2.557	0	50	CFAA	
CN1CCCC[C@@H]1C(=O)N1CCC[C@H]1c1ccccc1	244716056	LHPHVSXULJAEBM-JKSUJKDBSA-N	272.392	2.834	0	50	CFAA	
O=C(O[C@H]1[C@H]2C[C@@H]2[C@H]2CC[C@@H]12)c1ccc([N+](=O)[O-])cc1	254850340	XFYNKJPLHHQMCC-MQLXINIDSA-N	273.288	2.796	0	50	CFAA	
Cc1c(-c2ccc([C@H](C)N(C)C)cc2)cnn1CC(=O)O	534650917	OGQQCQQUPDORDJ-NSHDSACASA-N	287.363	2.566	0	50	CFAA	
CC(C)COc1ccccc1-c1cnn(CC(=O)O)c1	534583203	FCDWSDDQJAHOOV-UHFFFAOYSA-N	274.320	2.670	0	50	CFAA	
CCCN(C(=O)Nc1ccc(C)nc1)[C@@H]1CCCC[C@H]1O	299787068	VDNDKQHSUWFPEK-HUUCEWRRSA-N	291.395	2.937	0	50	CFAA	
C[C@@H](Oc1ccccc1CN(C)Cc1ccoc1)C(=O)O	823715219	XHJJEEFHAOREPK-GFCCVEGCSA-N	289.331	2.764	0	50	CFAA	
Cn1ncc2cc(-c3cccc(CC(=O)O)c3)ccc21	1875244200	CWBMYOSHEWMLIW-UHFFFAOYSA-N	266.300	2.867	0	50	CFAA	
O=c1c2ccc(Cl)cc2cnn1CCN1CCCCC1	871946031	ITRYGNVODSLKRU-UHFFFAOYSA-N	291.782	2.536	0	50	CFAA	
O=C1OCC[C@H]1CCCNCc1ccc2cc[nH]c2c1	873159321	JRXIEJLHHLKNGU-CQSZACIVSA-N	272.348	2.601	0	50	CFAA	
CC(C)N(C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C)C1CCC1	1875290661	WBHSRIOGIPPUMO-WDEREUQCSA-N	291.395	2.835	0	50	CFAA	
C=CC(=O)N(Cc1ccc[nH]1)c1ccc(N(C)C)cc1	1875374947	LCZZQMFDCBSASP-UHFFFAOYSA-N	269.348	2.800	0	50	CFAA	
C[C@@H](C(=O)Nc1nc(-c2cccs2)n[nH]1)n1cccc1	888088562	GEOCZCWGHPWFPL-VIFPVBQESA-N	287.348	2.534	0	50	CFAA	
C[C@@]12CC3CC(C(=O)N4CCOCC4)(C1)C[C@](C)(C3)C2	16183456	WESZFTKMOIUTAU-JOHJCKIYSA-N	277.408	2.842	0	50	CFAA	
CN(C(=O)C1CCCC1)c1cccnc1N1CCCC1	1411989274	UJXNLFAEBXYBGB-UHFFFAOYSA-N	273.380	2.835	0	50	CFAA	
Clc1ccc(-c2nc(N3CCOCC3)n[nH]2)c(Cl)c1	1775986416	FOMDYPHPPAJHNO-UHFFFAOYSA-N	299.161	2.615	0	50	CFAA	
Cc1cc(CCC(=O)NCc2nc(C(C)C)cs2)n[nH]1	1412648461	UJZGHMHXKHOCNU-UHFFFAOYSA-N	292.408	2.547	0	50	CFAA	
NC(=O)c1cc(F)ccc1OCc1c(F)cccc1F	1413924060	HYOQVRAPQGKZSG-UHFFFAOYSA-N	281.233	2.782	0	50	CFAA	
CN1CC[C@@H](c2nc(-c3cccc4[nH]ccc34)no2)CC1=O	546980783	BLFPRQIYJWRALF-SNVBAGLBSA-N	296.330	2.554	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc3ccccc3c2O)CCC1=O	168832275	POKSCDPIQMYPMU-LLVKDONJSA-N	283.327	2.597	0	50	CFAA	
COc1ccc(-c2nnc(-c3ccc(N)c(N)c3)o2)cc1	87489319	RENGNJUAFMBRDX-UHFFFAOYSA-N	282.303	2.577	0	50	CFAA	in-vitro
C[C@@H](Cn1cccn1)OC(=O)Cc1cccc(C(F)F)c1	170618343	CRWHZQSBUXRNNE-NSHDSACASA-N	294.301	2.995	0	50	CFAA	
OCC[C@@H](NCc1ccc(Cl)s1)C(F)F	585086419	YQLSQJVAHDTAEZ-SSDOTTSWSA-N	255.717	2.507	0	50	CFAA	
COc1ccc(N(C)C(=O)COC2CCC(C)CC2)cn1	280701775	WJVTZNPPDCVHMO-UHFFFAOYSA-N	292.379	2.648	0	50	CFAA	
CC(C)c1ccccc1OCCC(=O)N1CCn2ccnc21	585122418	BUYPVGIOAHFZIF-UHFFFAOYSA-N	299.374	2.822	0	50	CFAA	
Cc1ccnc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1	586218645	SFHIYJVAEZJWQC-UHFFFAOYSA-N	296.779	2.869	0	50	CFAA	
COC1(CN[C@@H](C)Cc2ccccc2F)CCOCC1	188255744	MVFIUSNMUPWFBW-ZDUSSCGKSA-N	281.371	2.542	0	50	CFAA	
O=C(NCCc1c[nH]c2ccccc12)c1cnsc1	687187035	LDRGDWBQPQAULE-UHFFFAOYSA-N	271.345	2.597	0	50	CFAA	
COc1ncccc1C(=O)N(c1ccccc1)[C@H]1CCOC1	192063203	BGMKBZRZGRALCL-AWEZNQCLSA-N	298.342	2.526	0	50	CFAA	
Oc1ccc(I)cc1Cl	34361522	OZCYPGKPOUZZSO-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	in-vitro
C[C@@H](NC(=O)c1cccc(Br)c1)[C@@H]1CCCO1	1054475	VGGSHMQBFABOPC-SKDRFNHKSA-N	298.180	2.746	0	50	CFAA	
CN1C[C@H](n2ccnc2-c2cc(Cl)ccc2F)CC1=O	1857678167	CLCPPRACWFRWAZ-SNVBAGLBSA-N	293.729	2.746	0	50	CFAA	
Cc1nc(C)c(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)s1	250962071	RXEBBQXIIKFNFG-UPJWGTAASA-N	294.420	2.978	0	50	CFAA	
COc1ccc(NC(=O)c2ccc3c(c2)OCO3)c(C)c1	13325410	FXXOJHGMSAUXLZ-UHFFFAOYSA-N	285.299	2.985	0	50	CFAA	
O=C(NC1CCCC1)c1cc(-c2ccccc2O)on1	15936948	KRFXLRAPPIHKRM-UHFFFAOYSA-N	272.304	2.720	0	50	CFAA	
O=C(NCCCn1ncc2ccccc21)[C@@H]1C[C@@H]2C=C[C@H]1C2	19300717	NLWWQIKJDNHCCR-IJEWVQPXSA-N	295.386	2.755	0	50	CFAA	
CCC[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1	19792700	GTEMCOJIXLWYQZ-OAHLLOKOSA-N	274.408	2.767	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2cccc2Cl)cc1	165928878	BPEYJXXTFGRUCV-UHFFFAOYSA-N	255.726	2.687	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)C[C@@H](C)n2cccn2)C1	424672351	YQDKCEBWWZYXHP-ZIAGYGMSSA-N	295.452	2.968	0	50	CFAA	
CSc1ccc([C@@H](C)NC(=O)N2CC[C@](C)(O)C2)cc1	252504563	VKSYUNAHBADSHZ-ABAIWWIYSA-N	294.420	2.636	0	50	CFAA	
Cc1nc(-c2ccccc2)ccc1C(=O)NC(C)(C)CN	262554500	VQKQDEUXLHCZSN-UHFFFAOYSA-N	283.375	2.524	0	50	CFAA	
O=C(OCc1ccc2c(c1)CCC2)c1cccc2nn[nH]c12	800205661	MGVKLVPUIFEZPS-UHFFFAOYSA-N	293.326	2.804	0	50	CFAA	
Cc1coc(C(=O)N[C@@H]2C[C@H](C(=O)O)c3ccccc32)c1	902018130	RSYOPEWTQHFTAL-QWHCGFSZSA-N	285.299	2.631	0	50	CFAA	
CCc1nocc1Cn1cc([C@H](O)c2ccccc2)cn1	902852024	IMHREVGSUPWSQG-MRXNPFEDSA-N	283.331	2.564	0	50	CFAA	
COCCOCc1cccc(-c2nc3ccccn3n2)c1	904219432	JNINHZPOHRUGBV-UHFFFAOYSA-N	283.331	2.559	0	50	CFAA	
c1ccc(OCc2noc(C3CCOCC3)n2)cc1	109480283	XWBGOMHVUZKAIJ-UHFFFAOYSA-N	260.293	2.543	0	50	CFAA	
O=C(NCc1ccc(F)c(Cl)c1)[C@H]1CC[C@@H](C(=O)O)C1	236450445	BFXGSHSWBHPNEO-VHSXEESVSA-N	299.729	2.596	0	50	CFAA	
CC1(C)C[C@H](O)CCN(c2nc3ccccc3o2)C1	295997847	MLTXRNNYGAAAFC-LLVKDONJSA-N	260.337	2.815	0	50	CFAA	
COc1cc2c(cc1-c1cc(C3CC3)ncn1)OCO2	2100483020	MTXDOQBUEIPBDQ-UHFFFAOYSA-N	270.288	2.758	0	50	CFAA	
CC(C)N(CC(=O)O)C(=O)c1cccc(-c2ccccc2)n1	2325875118	GXQGQTYDGDSCIX-UHFFFAOYSA-N	298.342	2.684	0	50	CFAA	
C[C@H]1CCC[C@@H](NC(=O)c2cnc(C3CC3)nc2O)CC1	907630814	PDPUZPLIRANHHS-CMPLNLGQSA-N	289.379	2.758	0	50	CFAA	
Cc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	29555	MIXMJAUVWXMGCI-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
O=C1CCCc2c1nc(-c1cccc(Cl)c1)n2O	209752	LEBAYWLUMGYWRX-UHFFFAOYSA-N	262.696	2.960	0	50	CFAA	
CC[C@@H]1CCCCN1S(=O)(=O)c1cccs1	249530	CLWGVBHRPNBUTM-SNVBAGLBSA-N	259.396	2.701	0	50	CFAA	
COc1ccccc1NC(=O)OCc1ccncc1	397672	CMQICQLDNAKKIU-UHFFFAOYSA-N	258.277	2.839	0	50	CFAA	
CCc1ccc(CCC(=O)Nc2nnc(CC)s2)o1	1275313	WQEXASNAPOZMNB-UHFFFAOYSA-N	279.365	2.827	0	50	CFAA	
O[C@@H](Cc1cnc2ccccc2n1)c1ccccc1	1494970	GRCQIKGMGWYJAR-INIZCTEOSA-N	250.301	2.906	0	50	CFAA	
Cc1cc(C)c(OCC(=O)NCc2ccco2)cc1C	4487576	YFIKUVUJKHIJOG-UHFFFAOYSA-N	273.332	2.900	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)NCc1ccccc1	6703365	QOYXKRBKRYXCPG-CYBMUJFWSA-N	285.343	2.779	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C)c1	6726494	IEOPYOFYZSLLQY-CHWSQXEVSA-N	291.347	2.833	0	50	CFAA	
Cc1scc(C(=O)N[C@H](C)[C@H]2CCCO2)c1C	6730035	OUHIBRAHDCVAMD-BXKDBHETSA-N	253.367	2.662	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1	7595479	CFSGHOUNWFZSJQ-UHFFFAOYSA-N	298.342	2.649	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101345142	KGIWUTPPDONXEP-NZNQWUEYSA-N	267.328	2.555	0	50	CFAA	
O=C(CCc1ccc2c(c1)OCO2)N1CCc2ccccc21	10408376	SGABDLNOQMRKDH-UHFFFAOYSA-N	295.338	2.937	0	50	CFAA	
CCOc1cc(C)ccc1S(=O)(=O)Nc1ccccn1	8714814	JBDFUYWPWDVCLX-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
Cc1cnc(C(=O)NCCCn2ccc3ccccc32)cn1	20324686	IZRCRWLXOIVLLX-UHFFFAOYSA-N	294.358	2.560	0	50	CFAA	
Cc1c(NC(=O)c2c(F)cccc2Cl)cnn1C	177265431	PBCKCBGFLURXPS-UHFFFAOYSA-N	267.691	2.773	0	50	CFAA	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1[C@H](C)c1cccnc1	247942017	NRNAWPNJVANNJB-KBRIMQKVSA-N	287.407	2.618	0	50	CFAA	
COc1cc(OC)cc(-c2c(C)nn(CC(C)=O)c2C)c1	67920522	GCCDTUBSNDMXDF-UHFFFAOYSA-N	288.347	2.773	0	50	CFAA	
Cc1nc(C(=O)N(Cc2ccccn2)C2CC2)cs1	66308567	YZFYHTUHFRFUIO-UHFFFAOYSA-N	273.361	2.651	0	50	CFAA	
O=C(Nc1c[nH]c2ccccc12)c1c[nH]c(=O)c(Cl)c1	20149425	HEQBZIHSPQMPQB-UHFFFAOYSA-N	287.706	2.762	0	50	CFAA	
Cn1nc(C2CC2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2	4745491	KMNUDKOAKXQNCK-UHFFFAOYSA-N	299.418	2.996	0	50	CFAA	
Cc1cc2nc(CN[C@@H](C)Cn3ccnc3)[nH]c2cc1C	67642511	UAXNOCXFXUMFBP-ZDUSSCGKSA-N	283.379	2.555	0	50	CFAA	
CC[C@@H](C)n1nccc1NC(=O)Cc1n[nH]c2ccccc12	67473006	XSKCVTRHPFLNKO-LLVKDONJSA-N	297.362	2.912	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)Cc1nncn1C(C)C	1506420158	WIGPQLIAEBOSKL-CQSZACIVSA-N	273.384	2.837	0	50	CFAA	
COCc1noc(CCCc2c[nH]c3ccccc23)n1	20451826	OYMVOENDGWZINC-UHFFFAOYSA-N	271.320	2.873	0	50	CFAA	
CCC(CC)(OC)c1noc([C@H]2CCCOC2)n1	353898304	PCTJXOSRFZRKJT-JTQLQIEISA-N	254.330	2.625	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(C(=O)O)sc2C1	30678433	FMXNLUVFVPLYPC-UHFFFAOYSA-N	283.349	2.740	0	50	CFAA	
CO[C@H]1Cc2ccccc2N(C(=O)c2scnc2C)C1	252508510	XOJIOXPSBUEZOQ-LBPRGKRZSA-N	288.372	2.669	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)NC[C@@H](O)c2cccnc2)CC1	252513325	YHOZRJXTNBECOW-IIAWOOMASA-N	290.407	2.694	0	50	CFAA	
COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(N)=O	111377	ALYULHHERVJIOA-UHFFFAOYSA-N	287.159	2.832	0	50	CFAA	
N[C@@H](CC(=O)O)C(c1ccccc1)c1ccccc1	2598045	BMWWMUHNEWGJJH-AWEZNQCLSA-N	255.317	2.621	0	50	CFAA	
O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CC=CC[C@H]1C(=O)O	2772688	NEQJXRWMLMJVQQ-ARFHVFGLSA-N	299.370	2.847	0	50	CFAA	
CCc1nsc(N2CC[C@H]3[C@H](CCCN3C3CC3)C2)n1	253431351	ZRXBKFJISWOBID-YPMHNXCESA-N	292.452	2.554	0	50	CFAA	
CCN(CC)c1ccc(Nc2ncc(C(=O)O)cn2)cc1	314537931	XICIFVKURCCTQQ-UHFFFAOYSA-N	286.335	2.765	0	50	CFAA	
Cn1cccc1C(=O)N1CCC[C@@H](C(=O)c2ccccc2)C1	77354339	WSDIKTFXQARFGJ-OAHLLOKOSA-N	296.370	2.760	0	50	CFAA	
C[C@@H](O)c1cccc(-c2ccnc3c2ccn3C)n1	72165119	DNGXGLYHWNFBRA-SNVBAGLBSA-N	253.305	2.689	0	50	CFAA	
CCCN(CC1CCCCC1)C(=O)c1cnns1	154597853	DNKWJMSRJNTLRY-UHFFFAOYSA-N	267.398	2.971	0	50	CFAA	
Cc1[nH]ncc1CN(C)Cc1ccc2ccccc2n1	216483338	OFIPQNYHNIFBQZ-UHFFFAOYSA-N	266.348	2.898	0	50	CFAA	
O=C([C@@H]1CC[C@H]2CCCC[C@@H]2C1)N1CCCOCC1	366832249	ORTQTQYHKFIEGN-RBSFLKMASA-N	265.397	2.842	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccn(C(F)F)n1	77287381	ZGRAZKWHMZMQIC-GUBZILKMSA-N	269.295	2.587	0	50	CFAA	
Cc1cccc(OC2CCN(Cc3nccn3C)CC2)c1	72351012	CDUGPLLIQZLOHB-UHFFFAOYSA-N	285.391	2.772	0	50	CFAA	
Cc1cc(C(=O)N2CC(C)(CC(F)F)C2)ns1	606444741	OTOGGGLFBMNNIE-UHFFFAOYSA-N	260.309	2.569	0	50	CFAA	
C[C@H]1CN(C(=O)Cc2cccc(C(=O)O)c2)C(C)(C)C1	262229140	SBXAGXVCGYOKOM-LLVKDONJSA-N	275.348	2.574	0	50	CFAA	
CC(C)C[C@@H]1C[C@@H](N[C@H]2CCn3ccnc32)CCO1	453183122	NLBDXCCTTPTULX-MJBXVCDLSA-N	263.385	2.511	0	50	CFAA	
CC1(C)OC[C@H](COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)O1	241739102	RAAFEUFVTBYGOX-CYDGBPFRSA-N	268.353	2.507	0	50	CFAA	
Nc1cc(CNC2[C@H]3CC[C@H]2Cc2ccccc2C3)ccn1	286707578	BORJVNZNPTUIGK-IRXDYDNUSA-N	293.414	2.947	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(O)cc1F)c1cccnc1	222405150	HEAUQHYDEDAWFM-CQSZACIVSA-N	274.295	2.807	0	50	CFAA	
Cc1cnn([C@@H]2CCN(Cc3ccc4cn[nH]c4c3)C2)c1	290866078	JYFMUVARQBLQER-OAHLLOKOSA-N	281.363	2.515	0	50	CFAA	
Cc1cccc(OC2CN(c3cc(C(C)C)nc(N)n3)C2)c1	95388894	VJZNNCOYLOATEZ-UHFFFAOYSA-N	298.390	2.758	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C	238937274	UVRWEVCGAOPWFC-DDHJSBNISA-N	285.343	2.765	0	50	CFAA	
O=C(C1CCCC1)N1CC[C@H](Cc2ccc(CO)cc2)C1	91779446	JUERMBFPDJCRSE-MRXNPFEDSA-N	287.403	2.760	0	50	CFAA	
CC(=O)OCc1cc(Br)cnc1Cl	297903466	WIKXVLOHLYTNJN-UHFFFAOYSA-N	264.506	2.561	0	50	CFAA	
CCOCC1(CNC(=O)c2ccccc2F)CCC1	534676942	UBYQGTSLHPIBJU-UHFFFAOYSA-N	265.328	2.762	0	50	CFAA	
O=C(Nc1cc(F)ccn1)Oc1ccc(F)cc1	263623164	FHLLMECLRWADMG-UHFFFAOYSA-N	250.204	2.971	0	50	CFAA	
O=C(NCc1nc2c(s1)CCCC2)[C@H]1C[C@@H]2C=C[C@H]1C2	299773677	FFBUOONUGVTUAN-WOPDTQHZSA-N	288.416	2.850	0	50	CFAA	
CC1(C)C(CNC(=O)[C@]2(C)CCCCO2)C1(C)C	827654654	GJCCMGJMPPQXRK-HNNXBMFYSA-N	253.386	2.744	0	50	CFAA	
C[C@@H](Cn1cccn1)C(=O)NCCc1ccccc1Cl	827628049	MONZMEVOQDTYTQ-LBPRGKRZSA-N	291.782	2.532	0	50	CFAA	
COc1ccc(C2(CNc3nccc(N)n3)CCCC2)cc1	824655192	XAUZEAKAHVNLAE-UHFFFAOYSA-N	298.390	2.991	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)Cc2cc[nH]n2)cc1	585136429	FPHXSUJWASXBPT-UHFFFAOYSA-N	264.350	2.507	0	50	CFAA	
C[C@@H](C(=O)N1CCC(C(=O)O)CC1)c1cccc(Cl)c1	269126242	JLFHUABRVUIXKE-SNVBAGLBSA-N	295.766	2.767	0	50	CFAA	
CC[C@H](NC(=O)c1cc[nH]c1C)c1cccc(C)n1	584898758	LPWZQBNLZGSAJQ-ZDUSSCGKSA-N	257.337	2.908	0	50	CFAA	
COc1cc(SC)c(OC)cc1CN1CC[C@@H](OC)C1	670462532	ZGCGWGCZGSZAOJ-GFCCVEGCSA-N	297.420	2.646	0	50	CFAA	
Cc1ccc([C@@H](O)CNCc2cccc3c2CCOC3)cc1	872223152	CQUAAXROPCWPAE-IBGZPJMESA-N	297.398	2.891	0	50	CFAA	
C[C@H](c1cnccn1)c1nc(CCc2ccccc2)no1	952877663	SWUGDKXLFXPFKA-GFCCVEGCSA-N	280.331	2.797	0	50	CFAA	
Cc1nc(C(=O)N[C@H](C)c2ncccc2C)cs1	952985774	DWPFEHQUHKBERC-SECBINFHSA-N	261.350	2.646	0	50	CFAA	
Oc1cnc2[nH]cc(I)c2c1Cl	77011257	KZWCKRUQKROLFL-UHFFFAOYSA-N	294.479	2.527	0	50	CFAA	in-vitro
COc1ccc(C(=O)NCCc2cc3ccccc3o2)cn1	170635390	WZXMESVKGDGMOU-UHFFFAOYSA-N	296.326	2.809	0	50	CFAA	
COC(=O)CCC(=O)N[C@H]1CC[C@@H](c2ccc(F)cc2)C1	279970171	NGWNVCKLBDFIRR-OCCSQVGLSA-N	293.338	2.531	0	50	CFAA	
CCN(CCCN1CCCC1)C(=O)N[C@@H]1C=CCCC1	190210937	RBSHNZZQVYYVFT-OAHLLOKOSA-N	279.428	2.613	0	50	CFAA	
OCC[C@H]1CCC[C@@H]1NCc1ccc(Br)o1	191619022	JNKRBWQQWXERNM-KOLCDFICSA-N	288.185	2.683	0	50	CFAA	
CCOC(=O)CN(C(=O)c1ccncc1Cl)C(C)(C)C	193823640	WGZNWKLCEWNAQJ-UHFFFAOYSA-N	298.770	2.539	0	50	CFAA	
Cc1csc([C@@H](C)CNC(=O)Nc2ncccc2F)n1	194012055	JHIPDAHWJFXMSA-QMMMGPOBSA-N	294.355	2.911	0	50	CFAA	
Cc1ccc(CNC(=O)NC[C@@H]2CCC[C@@H]3C[C@@H]23)cn1	660354248	JGVWEYAESSPCCI-QLFBSQMISA-N	273.380	2.625	0	50	CFAA	
Cc1cn(-c2ccccc2)nc1NC(=O)[C@@H]1O[C@H](C)C[C@H]1C	669650434	GKIJYMWMPBHVRF-UXIGCNINSA-N	299.374	2.933	0	50	CFAA	
CN1CCCC2(CC1)CCN(c1ccncc1F)CC2	1506403580	NDEUXIHJEBFUHS-UHFFFAOYSA-N	277.387	2.923	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1nnc(SC(C)C)s1	1506411576	ZNLMIKLLKCPYEZ-UHFFFAOYSA-N	298.393	2.896	0	50	CFAA	
C[C@@H](c1ccccc1)n1nccc1NC(=O)C1CCOCC1	1529167021	DBAKWDJROCBYNR-ZDUSSCGKSA-N	299.374	2.858	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC[C@H](N(C)C)CC1	1704338676	XMXSQGKVTWSDAD-HNNXBMFYSA-N	276.428	2.658	0	50	CFAA	
c1ccc(OCc2noc([C@@H]3C[C@@H]4CCCCN4C3)n2)cc1	1615055461	NMTWQYUSZQBMOJ-KGLIPLIRSA-N	299.374	2.990	0	50	CFAA	
Cc1nc(CNc2ncnc3cc[nH]c23)nc2c1CCCC2	1772811416	VGOJXIKVASCPBH-UHFFFAOYSA-N	294.362	2.547	0	50	CFAA	
CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3	18161726	FYSWJHPNBGTKJV-UHFFFAOYSA-N	252.364	2.585	0	50	CFAA	
CN(C)CCNC1c2ccccc2-c2ccccc21	19899067	GQNUPLZPYCRVRN-UHFFFAOYSA-N	252.361	2.908	0	50	CFAA	
Cc1cccc(/C=C/C(=O)N2CCC[C@H]([C@H](C)N)C2)c1	156535098	AZQDOYMMIVLFEW-IVFUDNFBSA-N	272.392	2.594	0	50	CFAA	
CN1CCC[C@H](n2ccnc2-c2nc3ccccc3[nH]2)C1	1857688570	QTOYNEGTVZYFKF-LBPRGKRZSA-N	281.363	2.693	0	50	CFAA	
CC(C)(C)c1cc(-c2ccc([C@H]3CNC(=O)C3)cc2)[nH]n1	1875243958	FYVGVJNGOLWKCE-CYBMUJFWSA-N	283.375	2.978	0	50	CFAA	
C[C@H](N[C@@H]1CC[C@H](CN)C1)c1nc2c(s1)CCCC2	331753280	HJGBLZQCHANUNJ-SDDRHHMPSA-N	279.453	2.800	0	50	CFAA	
Cc1nc(-c2ccc(N3CCCC3)nc2)sc1C(=O)O	253430569	RDIUAEOWYUCPFX-UHFFFAOYSA-N	289.360	2.812	0	50	CFAA	
C=CC(=O)N1CCC[C@H](Cc2ccc(OC)cc2)C1	848979255	RMNJSNLBYSYVGH-CQSZACIVSA-N	259.349	2.662	0	50	CFAA	
CCc1nocc1Cn1cc(-c2ccccc2OC)nn1	900570806	KTRFMBNZWVWXQT-UHFFFAOYSA-N	284.319	2.552	0	50	CFAA	
COc1ccc(OC)c([C@H](C)NC(=O)c2ccco2)c1	306631	DQZFUDRTAQNLPY-JTQLQIEISA-N	275.304	2.788	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)Oc1ccccc1	462090	DJTJANVOFQNMII-UHFFFAOYSA-N	271.272	2.704	0	50	CFAA	aggregator
CCOC(=O)C(=O)Nc1ccccc1-c1ccccc1	1755252	YKBKSXVJAZAQKN-UHFFFAOYSA-N	269.300	2.855	0	50	CFAA	
O=C(NCc1ccc(F)cc1)c1ccc2nc[nH]c2c1	2873081	IRLPVNUFEYLEHE-UHFFFAOYSA-N	269.279	2.632	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1ccc(OC)c2ccccc12	4991137	IPVWOPHFISNMMO-CQSZACIVSA-N	273.332	2.801	0	50	CFAA	
Clc1ccc([C@@H]2CN(Cc3cc[nH]n3)CCO2)cc1	155265897	FBMHFBOHPUVABQ-AWEZNQCLSA-N	277.755	2.637	0	50	CFAA	
C[C@@H]1NCC[C@@H](C)[C@@H]1NC(=O)c1cc2ccccc2o1	261686644	HGEWMQIJZBDPSR-ZETOZRRWSA-N	272.348	2.549	0	50	CFAA	
O=C(CNCC1CCCCC1)NCc1ccccc1F	65372327	RRMMWNDGJAVUEM-UHFFFAOYSA-N	278.371	2.612	0	50	CFAA	
Cc1cc2nc(C(=O)NCCc3ccoc3)cn2cc1C	2325791498	CCTYALDDSOOYPW-UHFFFAOYSA-N	283.331	2.517	0	50	CFAA	
Cc1nnc2c(N3CCCC[C@H]3C)nc3ccccc3n12	309575	FFWODDACNMJENP-LLVKDONJSA-N	281.363	2.965	0	50	CFAA	
O=C(NC(=S)NCCc1ccccc1)c1cccs1	371438	QIIMDBFDIKISKY-UHFFFAOYSA-N	290.413	2.595	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2cccc(Cl)c2)C[C@@H](C)O1	396851	HHRIWYHSXVKMKP-AOOOYVTPSA-N	268.744	2.981	0	50	CFAA	
Cc1ccn(C(=O)c2ccc(C)c(Br)c2)n1	587243	KZEMTMUKOXDPAQ-UHFFFAOYSA-N	279.137	2.951	0	50	CFAA	
CC(C)(C)CC(=O)NC(=S)NCCc1ccccc1	1783157	ASAHDIBKQCESHV-UHFFFAOYSA-N	278.421	2.656	0	50	CFAA	
CCCCOc1ccc(-c2nnc(S)n2C)cc1	2536715	MOEFMACKNTZORW-UHFFFAOYSA-N	263.366	2.950	0	50	CFAA	
CCCOc1ccc(Br)cc1C(=O)O	2584164	XIKNXSROQAGMTA-UHFFFAOYSA-N	259.099	2.936	0	50	CFAA	
COc1ccccc1OCCOCCN1CCC(C)CC1	2954456	JCWUNTJCOWPDMU-UHFFFAOYSA-N	293.407	2.823	0	50	CFAA	
Cc1cc(C)cc(NC(=O)C(=O)NCc2ccccc2)c1	2962015	DPQMFBGOOOMTNA-UHFFFAOYSA-N	282.343	2.558	0	50	CFAA	
S=C(Nc1ccccc1)N1CCN2CCCC[C@@H]2C1	4973156	MVYOIYBAGOCJGJ-CQSZACIVSA-N	275.421	2.554	0	50	CFAA	
Cc1ccc(CN2CCC[C@H]2COc2ccccc2)nn1	414469399	MARBAJJNASIVHO-INIZCTEOSA-N	283.375	2.828	0	50	CFAA	
CC[C@](C)(NC(=O)[C@@H]1C[C@H]1c1ccc(C)s1)C(=O)OC	247848083	TVNOGQYXJVEDTM-HFAKWTLXSA-N	295.404	2.618	0	50	CFAA	
CCCN1CCC(n2cc(C3CCCC3)nn2)CC1	55402228	XKXLCZVUMFNFAB-UHFFFAOYSA-N	262.401	2.983	0	50	CFAA	
CCc1nc(C)ccc1OCc1nc(C2CC2)n[nH]1	65465049	XFYTWIBIBUHTGL-UHFFFAOYSA-N	258.325	2.527	0	50	CFAA	
Cn1cccc1[C@H]1CCCCN1C(=O)[C@@H](O)c1ccccc1	120245819	SDELJXNJEKZDHQ-SJORKVTESA-N	298.386	2.812	0	50	CFAA	
Cn1ccnc1-c1ccc(NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)nn1	67790318	QUWCFHJZISCGIB-HZSPNIEDSA-N	295.390	2.891	0	50	CFAA	
Cc1c(-c2cccc3c2C[C@@H](C)NC3=O)ccnc1F	863731651	XIXAOKLPOYCINU-SECBINFHSA-N	270.307	2.871	0	50	CFAA	
CC(C)n1nccc1C(=O)N(C)[C@@H](C)c1cccnc1	153102881	RCZXORCZQWJGOS-LBPRGKRZSA-N	272.352	2.692	0	50	CFAA	
Cc1nc2ccccn2c(=O)c1Cc1ccccc1	39242165	PVEDOIPXFSMGNS-UHFFFAOYSA-N	250.301	2.594	0	50	CFAA	
CCC[C@@H](N)C(=O)Nc1ccc(C)c(OCC(F)F)c1	236781151	UCLWBFNWSGQIGC-LLVKDONJSA-N	286.322	2.705	0	50	CFAA	
CN1CCC[C@@H](NC(=O)c2ccn(C)c2)c2ccccc21	334741252	OOTUTOZITGOYRW-OAHLLOKOSA-N	283.375	2.726	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)[C@H]1CCC[C@H](O)C1	218795682	RFLGAKWMKKERAN-KBPBESRZSA-N	298.386	2.711	0	50	CFAA	
C[C@@H]1CC2(CCC2)CN1[C@H]1CCN(C(C)(C)C)C1=O	335111105	MMLWCZOQTCOELB-OLZOCXBDSA-N	264.413	2.650	0	50	CFAA	
O=C(c1cc[nH]c1C1CC1)N1CCC[C@H](n2cccn2)C1	335663763	SEHPYRQKAMLMTJ-ZDUSSCGKSA-N	284.363	2.566	0	50	CFAA	
Cn1cncc1CNC1CC(C)(c2ccc(F)cc2)C1	377796625	RDHAFEJOGBFCKJ-UHFFFAOYSA-N	273.355	2.769	0	50	CFAA	
CCCCO[C@H](C)C(=O)N(C)c1ncc(F)cc1F	239672674	BUQQWPIYWJGZGI-SECBINFHSA-N	272.295	2.528	0	50	CFAA	
CCc1ccccc1OC1CN(C(=O)CCSC)C1	82121043	ANSZRIFDEASEHN-UHFFFAOYSA-N	279.405	2.592	0	50	CFAA	
CC[C@H]1NCC[C@@H]1C(=O)Nc1ccc(C)c(OC(F)F)c1	290005955	PWOBVJNTNDTCKD-NWDGAFQWSA-N	298.333	2.923	0	50	CFAA	
O=C(O)c1cccc(CN2CCOC3(CCCC3)C2)c1	97334279	NIBKXNORHGWBJF-UHFFFAOYSA-N	275.348	2.530	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](C(=O)O)C2)c(C)n1C(C)C	236705983	YTHZVTCMWDDZNA-CYBMUJFWSA-N	292.379	2.623	0	50	CFAA	
Cc1cc(-c2ccc(CS(C)(=O)=O)cn2)ccc1F	97785128	KAKYXVHNXAILPB-UHFFFAOYSA-N	279.336	2.741	0	50	CFAA	
Cc1cccc(CN2CCC(Cn3ccnc3C)CC2)n1	97360288	NKIRCAVETPLLPG-UHFFFAOYSA-N	284.407	2.807	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(C(=O)NC2CCC2)cc1	426658362	LQNITKSCBUAYDX-UHFFFAOYSA-N	269.348	2.976	0	50	CFAA	
CCn1c(C)nc2cc(C(=O)O)cc(Br)c21	95496102	UHGRPKMWBVAURU-UHFFFAOYSA-N	283.125	2.825	0	50	CFAA	
CCc1nnc(CN(CC)Cc2coc(C(C)C)n2)o1	97766219	HWCBVKBDRCEPJV-UHFFFAOYSA-N	278.356	2.766	0	50	CFAA	
O=C1CCOCCN1Cc1ccc(F)c(C(F)(F)F)c1	95503835	LNNHKPAXGMPXJO-UHFFFAOYSA-N	291.244	2.593	0	50	CFAA	
CN(CCCCCO)CCOc1ccccc1Cl	96026618	YRILARKONVCASF-UHFFFAOYSA-N	271.788	2.813	0	50	CFAA	
Cc1n[nH]c([C@@H]2CCCN(CCCc3ccco3)C2)n1	244874128	WUWKUXOGHUNPIP-CYBMUJFWSA-N	274.368	2.518	0	50	CFAA	
CCCn1nc2c(c1C)[C@H]([C@H]1CC[C@@H](N)CC1)CC(=O)N2	244873517	WRLBSHBGRVKPPU-XQQFMLRXSA-N	290.411	2.545	0	50	CFAA	
O=S(=O)(C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@@H]41)[C@]523)c1ccccc1	257355298	ACHWRSSIIQZTEJ-WQYWMPOHSA-N	296.391	2.876	0	50	CFAA	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(O)C(F)(F)F	261507251	GVUHKMVDMUMEJY-KWQFWETISA-N	283.290	2.557	0	50	CFAA	
CCOC(=O)CC1CC2(C1)CN(C(=O)OC(C)(C)C)C2	725325853	CFKBRQLBFVSEBV-UHFFFAOYSA-N	283.368	2.587	0	50	CFAA	
Clc1ccc2nc(CCCN[C@H]3CCCOC3)[nH]c2c1	584894379	FMZJJSFOKYVUOX-LBPRGKRZSA-N	293.798	2.918	0	50	CFAA	
Cc1nn(CCN[C@@H]2CCN(c3ccccc3)C2)c(C)c1C	584900419	BUIMMGXEYMDXOY-QGZVFWFLSA-N	298.434	2.677	0	50	CFAA	
Clc1ccncc1CN1CCC[C@H](c2ncc[nH]2)C1	670452202	WCTCKGYGHLNWIX-NSHDSACASA-N	276.771	2.838	0	50	CFAA	
C[C@H](Cn1cnc2ccccc2c1=O)NC1(C(C)(C)C)CC1	584899606	LUZPWIPLPPYTDP-CYBMUJFWSA-N	299.418	2.953	0	50	CFAA	
CCc1nccc(CN2CC[C@H](Oc3ccccc3)C2)n1	670470868	AAPIELFPRPDZPH-INIZCTEOSA-N	283.375	2.692	0	50	CFAA	
CN(C(=O)[C@H]1CCC[C@@H]1C1CCNCC1)C1CCCC1	1875292086	WDJPOVMAGMBQCX-CVEARBPZSA-N	278.440	2.803	0	50	CFAA	
CC[C@@H](C(=O)NCCC1CCCCC1)N(C)CC	952979964	QBGYJTXWHGWVIH-AWEZNQCLSA-N	254.418	2.803	0	50	CFAA	
CCOc1ccc(CN(C)CC[C@@H]2CCCCO2)cn1	1506404279	SONYEPWOESUHKH-HNNXBMFYSA-N	278.396	2.871	0	50	CFAA	
O=C(N[C@H](c1ccncc1)C1CC1)N[C@@H]1C[C@H]1c1ccco1	895395925	DDEUYBRMBVYPHR-FMKPAKJESA-N	297.358	2.981	0	50	CFAA	
C=Cn1nccc1CNc1cccc(C(=O)NCCC)c1	1775992803	NBHHFEOFNMGZOY-UHFFFAOYSA-N	284.363	2.736	0	50	CFAA	
CC(C)c1nc(N(C)C[C@H](C)O)cc(C(C)(C)C)n1	170090322	HYPAHYDZTFTQHA-NSHDSACASA-N	265.401	2.715	0	50	CFAA	
CSc1ccc(NC(=O)Cc2cccc(O)c2)cn1	170593533	WIXHCNWJZOIETA-UHFFFAOYSA-N	274.345	2.690	0	50	CFAA	
CC[C@H](SC)C(=O)N1CCc2ccc(N(C)C)cc2C1	170610600	QLXGTBCJKJEGCU-HNNXBMFYSA-N	292.448	2.779	0	50	CFAA	
O=C(CCc1ccc2c(c1)OCO2)NC1CCCCC1	57531658	HGWKJOLLSFHFND-UHFFFAOYSA-N	275.348	2.797	0	50	CFAA	
Cc1cc(C)n2nc(SCc3nc(C)oc3C)nc2n1	408523146	HGZQDESQVRZDKQ-UHFFFAOYSA-N	289.364	2.638	0	50	CFAA	
O[C@H](CCN=c1[nH]c2ccc(F)cc2s1)C(F)(F)F	641371693	LHWSULWEYOTPAW-SECBINFHSA-N	294.273	2.583	0	50	CFAA	
Cc1cccc2c(O)nc(COC(=O)[C@H](C)C3CC3)nc12	748149582	IKKPFWWTTBHSGH-SNVBAGLBSA-N	286.331	2.733	0	50	CFAA	
CC(C)(C)c1cc(NC(=O)c2cc(N)nc(Cl)c2)n[nH]1	726873413	VPLRWCMABADCEL-UHFFFAOYSA-N	293.758	2.590	0	50	CFAA	
NC(=O)[C@@H]1CCCN(c2c(F)cccc2C(F)(F)F)C1	585092593	GFMIBTXQLJGMMG-MRVPVSSYSA-N	290.260	2.546	0	50	CFAA	
COc1ccc(CC[C@H](C)N(C)CCN(C)C)cc1	19636667	HAZUIYBYHVIOTO-AWEZNQCLSA-N	264.413	2.510	0	50	CFAA	
O=C(/C=C/c1ccccc1)NC[C@H]1COc2ccccc2O1	366602	INECWFPJWPZNLW-NKSUMMKUSA-N	295.338	2.656	0	50	CFAA	
O=C(O)CSCc1ccc(Br)cc1F	35082299	UJDGKQXMGVZDDT-UHFFFAOYSA-N	279.130	2.906	0	50	CFAA	in-vitro
CC(C)n1cnnc1-c1cccc(Br)n1	667406264	JGZSLGXLSHEGFA-UHFFFAOYSA-N	267.130	2.684	0	50	CFAA	
C[C@@H]1C[C@@H](CNC(=O)N2CCC(=C(F)F)CC2)CCO1	1615572373	XUMCMFGGMUGIJB-MNOVXSKESA-N	288.338	2.758	0	50	CFAA	
Fc1ccc2c(c1)CCc1nnc(CCC(F)(F)F)n1-2	1772805851	UIIQTMOCMXGYHO-UHFFFAOYSA-N	285.244	3.000	0	50	CFAA	
CC1(C)Cc2ccccc2-c2[nH]c3n[nH]c(=S)n3c(=O)c21	5686088	PHWBWILDBROEBT-UHFFFAOYSA-N	298.371	2.581	0	50	CFAA	
COc1ccccc1CNC(=O)COc1ccccc1F	5460639	JCCWLNHICYTKAH-UHFFFAOYSA-N	289.306	2.530	0	50	CFAA	
Cc1nc[nH]c1CN1CCO[C@@H](CCCC(C)C)C1	12301943	ASCVVNIXOWMMPH-AWEZNQCLSA-N	265.401	2.745	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1Cl)C(=O)Nc1ccon1	12380958	UAHMUDMTKJNMOY-ZETCQYMHSA-N	284.674	2.873	0	50	CFAA	
O=C(Nc1nncs1)c1csc2c1CCCC2	13746575	NMFQWOAAEVCVRL-UHFFFAOYSA-N	265.363	2.731	0	50	CFAA	
CCCOc1cccc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1	16602400	CTYAJAUSIKQLHX-BETUJISGSA-N	277.364	2.725	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)Nc2ccon2)c1C	16605395	VZMWCDQWHSLLNE-LLVKDONJSA-N	260.293	2.697	0	50	CFAA	
O=C(O)c1c(O)ccc(Br)c1Cl	169796183	HANLZQUICPDPMV-UHFFFAOYSA-N	251.463	2.506	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(c3cnc4ccccc4n3)C2)n1	1857670205	AVMFUUNZKRELBL-CQSZACIVSA-N	293.374	2.895	0	50	CFAA	
Cc1nc(-c2ccccc2)c(NC(=O)C2CCOCC2)n1C	1857739665	ZSICEVGURJEKGM-UHFFFAOYSA-N	299.374	2.761	0	50	CFAA	
CCOc1cccc([C@H](C)NC(=O)c2[nH]c(C)nc2C)c1	621761500	GVXDCHKITTYCQN-JTQLQIEISA-N	287.363	2.916	0	50	CFAA	
COc1ccccc1OC[C@H](O)CN(C)C1CCCCC1	9764275	XMINUIDWVAVVHB-OAHLLOKOSA-N	293.407	2.699	0	50	CFAA	
Cc1ccccc1CCC(=O)N[C@H]1CC12CCOCC2	456218397	OFKGIQQNBQBBEE-HNNXBMFYSA-N	273.376	2.613	0	50	CFAA	
Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O	14814931	GMVYLXBMPRDZDR-CQSZACIVSA-N	286.283	2.818	0	50	CFAA	biogenic,in-vitro
Cc1ccn2ncc(C(=O)N[C@H]3CCCCC3(C)C)c2n1	156963991	XCGAPKWLQYUJRK-ZDUSSCGKSA-N	286.379	2.736	0	50	CFAA	
O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccco1	619154	LIABOMZPWUNXNE-UHFFFAOYSA-N	270.288	2.880	0	50	CFAA	
CC(C)(C)c1nc(CN2CCO[C@@H]3CCCC[C@H]32)no1	230198351	ZSJKYFHCKNSYIS-VXGBXAGGSA-N	279.384	2.511	0	50	CFAA	
Cc1nc(CN2Cc3ccc(C(=O)O)cc3C2)sc1C	156930665	XFNVDTXHGRNCCU-UHFFFAOYSA-N	288.372	2.974	0	50	CFAA	
Cc1[nH]ncc1CCCNc1nnc(C(C)(C)C)s1	269265013	BIJOSZIHHQWPPM-UHFFFAOYSA-N	279.413	2.912	0	50	CFAA	
Nc1c2c3c(c(Cl)ccc3[nH]c1=O)C(=O)c1ccccc1-2	32622	KWVFXECWCZSMAT-UHFFFAOYSA-N	296.713	2.975	0	50	CFAA	
Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12	139058	WVAYNWNBGPUATF-UHFFFAOYSA-N	270.240	2.914	0	50	CFAA	biogenic
Cn1cnc2cc(NC(=O)c3ccccc3)ccc21	237809	QXOAIZNTKZYJOH-UHFFFAOYSA-N	251.289	2.826	0	50	CFAA	
C[C@@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1ccccc1	455047	OIUSIEJWQBOEOK-LLVKDONJSA-N	285.299	2.576	0	50	CFAA	
CC[C@H](C)NC(=O)C1(c2ccc(OC)cc2)CCOCC1	608837	NWUJAAOWKFLBDB-ZDUSSCGKSA-N	291.391	2.658	0	50	CFAA	
COC(=O)C1CCN(C(=O)C[C@H](C)c2ccccc2)CC1	1457009	QPWYOZVCTJGBBL-ZDUSSCGKSA-N	289.375	2.592	0	50	CFAA	
Cc1noc(-c2ccnc(-c3ccc(CCN)cc3)c2)n1	2356137475	ZORWNJVGTVRMKH-UHFFFAOYSA-N	280.331	2.608	0	50	CFAA	
CCOC(=O)c1cc(C)n(Cc2ccc(F)cc2)n1	2520655	IIRKRPQBHFZMMD-UHFFFAOYSA-N	262.284	2.556	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](N=c2ccc(-c3ccccc3)n[nH]2)CC1	2356152815	BMXDBGKUBRWBHX-HDJSIYSDSA-N	297.358	2.621	0	50	CFAA	
C[C@H](NC(=O)Cc1ccccc1)[C@@H]1COc2ccccc2O1	2878883	NCNRBMNPRQAHFB-GUYCJALGSA-N	297.354	2.574	0	50	CFAA	biogenic
CCCCNS(=O)(=O)c1cc(Cl)ccc1OCC	6702697	NBVDAFVHTWPFTD-UHFFFAOYSA-N	291.800	2.817	0	50	CFAA	
CCc1c(C(=O)N[C@H](C)[C@@H]2CCCO2)csc1C	6741744	WRQXMJIHJBMMOQ-RNCFNFMXSA-N	267.394	2.916	0	50	CFAA	
FC(F)(F)c1ccccc1CN[C@@H]1CCCOC1	112792953	OXFSANKFBWCECA-LLVKDONJSA-N	259.271	2.974	0	50	CFAA	
Cc1ccc(Cl)c(OCn2ccc(C(=O)O)n2)c1	2535548	QCMQLKZEDLJGOE-UHFFFAOYSA-N	266.684	2.580	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCC[C@H]2c2ccccn2)n(C)n1	65373632	JVUYDTQOYRYVCK-HNNXBMFYSA-N	298.390	2.916	0	50	CFAA	
C[C@H]1COCCN1C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	119018387	SEXFNQPYTDNNAI-BYNSBNAKSA-N	265.397	2.840	0	50	CFAA	
COC[C@@H](NC(=O)[C@H]1CCC(F)(F)C1)c1ccc(C)o1	331096468	MBDSGFZUOUUYEF-WDEREUQCSA-N	287.306	2.827	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)Cc2ccsc2)C1	20776826	DQVMXDWJFIRNKL-ZDUSSCGKSA-N	267.394	2.708	0	50	CFAA	
COC[C@H](NC(=O)N1c2ccccc2C[C@H]1C)C1CC1	119997881	SAVXOFVJISKUTB-RISCZKNCSA-N	274.364	2.572	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCCN2CCc3ccccc32)n1	67872550	YVYYDQNCMFBNCA-HNNXBMFYSA-N	298.434	2.541	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(C)Cc1c(C)noc1C	67954390	WONNQWKYUOORET-UHFFFAOYSA-N	296.802	2.873	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1cc(Cl)ccc1F)CC(=O)N2	72117209	VQYUOSIZFOELBM-SNVBAGLBSA-N	293.729	2.995	0	50	CFAA	
O=C(Nc1nnc([C@H]2CCCO2)s1)c1ccc(F)cc1	36354361	IMRDVUKUKDHTET-SNVBAGLBSA-N	293.323	2.781	0	50	CFAA	
CC[C@H]1C=CCN1Cc1ccc(OCCN(C)C)cc1	215704909	XXCIXSTVHSDRRG-INIZCTEOSA-N	274.408	2.777	0	50	CFAA	
O=C(Nc1ccc(O[C@H]2CCOC2)cc1)C1CCCC1	156186820	SIGSDMAJAPMXDE-HNNXBMFYSA-N	275.348	2.983	0	50	CFAA	
OCCN(CCO)Cc1ccc(C2CCCCC2)s1	219279157	OUEVMUAPMPFGKB-UHFFFAOYSA-N	283.437	2.582	0	50	CFAA	
O=C(CCc1ccncc1)N1CCC(c2ccccn2)CC1	378257894	BLZWQINCBWZCDY-UHFFFAOYSA-N	295.386	2.815	0	50	CFAA	
Cc1nnc(NC(=O)c2cccc3c2ccn3C)s1	36360416	HMWQEYKRXRPGKN-UHFFFAOYSA-N	272.333	2.591	0	50	CFAA	
O=C(Nc1ccc(F)c(C2CC2)c1)N1CCC[C@@H]1CO	333041834	JPDDKCLMIDNELX-GFCCVEGCSA-N	278.327	2.692	0	50	CFAA	
Cn1c(CC(=O)O)ccc1C(=O)c1ccc(Cl)cc1	71772930	ZWUBGDPUVGOZMR-UHFFFAOYSA-N	277.707	2.537	0	50	CFAA	
O=C([C@@H]1C[C@H]1C(F)(F)F)N1CCC[C@@H]1c1cccnc1	448615383	VRUUSYKVOVMZRG-IJLUTSLNSA-N	284.281	2.944	0	50	CFAA	
CC(C)(C)OC(=O)N1C(=O)C[C@@H]1Cc1ccc(F)cc1	218915307	PYXZNBWBNAPAIH-LBPRGKRZSA-N	279.311	2.904	0	50	CFAA	
Cc1cccc([C@@H](NC(=O)Cc2ccsc2)C(=O)O)c1	219437695	PYBRNESLCNWLSB-CQSZACIVSA-N	289.356	2.541	0	50	CFAA	
CCc1nc(N)sc1C(=O)NCCc1ccc(C)s1	215480643	FHOISQSOBKWGBW-UHFFFAOYSA-N	295.433	2.630	0	50	CFAA	
Cn1ccc2ccc(CN3CC(N4CCCCC4)C3)cc21	215834567	YHXYLXLNLPPSOZ-UHFFFAOYSA-N	283.419	2.848	0	50	CFAA	
O=C(Nc1cccnc1)N1CCC2(CCOCC2)CC1	285399107	ZDSCLBFOBVUJJB-UHFFFAOYSA-N	275.352	2.506	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(CCc2ccc(F)c(F)c2)C1	451809877	MYWHKVGQDHTPIA-ZDUSSCGKSA-N	283.362	2.990	0	50	CFAA	
C[C@@H](Cn1ccc2ccccc21)C(=O)N1CCCC1	286380597	ZBSPGQVXNPYIAL-ZDUSSCGKSA-N	256.349	2.900	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2cncc(Cl)c2)C1	223396306	XOZPVYMXTIQLJI-ZDUSSCGKSA-N	282.771	2.766	0	50	CFAA	
CC(C)C[C@@H](CNC(=O)OCc1ccccc1)C(=O)O	87187910	YAZAEQMKZMDWPI-ZDUSSCGKSA-N	279.336	2.660	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	140049633	VPTSPCQPEXENCW-DUBDDPSESA-N	291.322	2.820	0	50	CFAA	
CCCc1ncncc1-c1nc(C2CC2)nn1CCC	97156107	CUHNAURADPPOFX-UHFFFAOYSA-N	271.368	2.975	0	50	CFAA	
CCOC(=O)Cc1csc(-c2ncccc2C)n1	90750042	NJYMFGSULCSULB-UHFFFAOYSA-N	262.334	2.619	0	50	CFAA	in-vitro
CN(C)C(=O)c1cccnc1C[C@@H]1COc2ccccc2C1	91656587	VBNGETRGELORCN-CYBMUJFWSA-N	296.370	2.577	0	50	CFAA	
COC(=O)N1CCC[C@@]2(CCC(=O)N(CCC(C)C)C2)C1	91474483	XEVFYGOWBPWOAH-INIZCTEOSA-N	296.411	2.504	0	50	CFAA	
CCc1ocnc1C(=O)N[C@@H](c1ccccn1)C(F)(F)F	97447040	OTULZEFZMHXZPK-NSHDSACASA-N	299.252	2.665	0	50	CFAA	
O=C(NC1CC1)c1ccc(-c2ccc3c(c2)OCO3)cc1	96132036	XQEWIBDDPVKBGV-UHFFFAOYSA-N	281.311	2.975	0	50	CFAA	
COCc1[nH]nc(C)c1-c1ccc(CN(C)C)cc1	96140717	KQXGPJAIJGOEBA-UHFFFAOYSA-N	259.353	2.593	0	50	CFAA	
CCOC[C@@H]1CCCN1C(=O)c1ccccc1-c1ncc[nH]1	97447065	JFZFEFZZEPJHHY-ZDUSSCGKSA-N	299.374	2.718	0	50	CFAA	
CNc1nc(CN(C)[C@@H](C)Cc2cc(C)ccn2)cs1	252501671	UHOFCKSMMNZJFX-LBPRGKRZSA-N	290.436	2.951	0	50	CFAA	
Cc1nnc(N2CC[C@@H](c3ccc(F)cc3)C2)s1	268046610	QNICNKHOWGUKLN-LLVKDONJSA-N	263.341	2.980	0	50	CFAA	
CC(C)(C)OC(=O)NCc1nc(-c2ccccc2F)no1	295839342	HULGCALEIJDSGX-UHFFFAOYSA-N	293.298	2.900	0	50	CFAA	
CCc1nccn1CCC(=O)N[C@@H](C)Cc1ccsc1	823557299	KZDGRIGCQAYKNT-LBPRGKRZSA-N	291.420	2.645	0	50	CFAA	
O=C([C@H]1CCc2[nH]ncc2C1)N1CCC[C@@H]1c1ccccc1	270127184	LRANKLCHLJOGQB-WMLDXEAASA-N	295.386	2.878	0	50	CFAA	
CC[C@@H](O)Cn1ncnc1-c1cc(C)c(C)cc1C	670462237	IXAACWFECLRVBP-CYBMUJFWSA-N	259.353	2.641	0	50	CFAA	
Cc1cnc(F)c(Cn2ccnc2-c2ccccn2)c1	1875317951	HKELZGIFPFLNSK-UHFFFAOYSA-N	268.295	2.836	0	50	CFAA	
CC(C)CN(C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C)C(C)C	1875393721	MBTAYQKOLNJJCZ-NWDGAFQWSA-N	293.411	2.939	0	50	CFAA	
CCn1nc(C)c(C(=O)NC[C@H]2CCCC(C)(C)O2)c1C	890132786	QRMIMMKJDCLPHJ-CYBMUJFWSA-N	293.411	2.597	0	50	CFAA	
Cc1cc(N2CCC[C@@H]2C[C@@H](C)O)nc(C(C)C)n1	133238669	MZRWSETTZSWPOG-CHWSQXEVSA-N	263.385	2.648	0	50	CFAA	
Cc1nc(CN(C)CCC[C@H]2CCCO2)cs1	244858401	VKLQMXGNEVPFKK-ZDUSSCGKSA-N	254.399	2.843	0	50	CFAA	
Cc1ncsc1CCN1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21	246761443	DRTPRFXPKBAXPB-UPJWGTAASA-N	294.420	2.712	0	50	CFAA	
Cc1ccc2ncccc2c1CNC(=O)[C@@H]1CCC[C@H](O)C1	1074615563	RFLGAKWMKKERAN-KGLIPLIRSA-N	298.386	2.711	0	50	CFAA	
Cn1c(SCCCN2CCCCC2)nnc1C(F)F	170604491	XIXBRUPZXKOBHR-UHFFFAOYSA-N	290.383	2.721	0	50	CFAA	
CCCC(=O)Nc1nc2ncccc2cc1C(=O)OCC	408516110	PHRBABRQMAVDFT-UHFFFAOYSA-N	287.319	2.545	0	50	CFAA	
COC[C@@H](C)Nc1ccc(Br)c(C)n1	223874411	BCLUFELVGNSVQH-SSDOTTSWSA-N	259.147	2.599	0	50	CFAA	
C[C@H]1C[C@@H]1NC(=O)c1c[nH]nc1-c1ccc(Cl)s1	189063203	HVSMJZRWDHEOAT-XPUUQOCRSA-N	281.768	2.930	0	50	CFAA	
Cc1nc([C@H]2CCCN2C(=O)Nc2cnns2)cs1	192372716	INGDJMNPEVGRNV-SECBINFHSA-N	295.393	2.672	0	50	CFAA	
O=C(NCCCCCO)c1ccc(Cl)c(Cl)c1	193057170	HHQMCYZUZOVBEH-UHFFFAOYSA-N	276.163	2.886	0	50	CFAA	
O=C(O)[C@@H](c1ccsc1)N1CCC(c2ccon2)CC1	659801937	NAPJHJKTXMZJFH-CYBMUJFWSA-N	292.360	2.741	0	50	CFAA	
O=C(Nc1ccccc1F)N1CCC[C@H]1Cn1cccn1	584906984	OMKSWNQNXIJYIF-LBPRGKRZSA-N	288.326	2.719	0	50	CFAA	
Fc1ccc(-c2nc(C3OCCO3)cs2)cc1	585120663	GSGLDMQVWGWZEA-UHFFFAOYSA-N	251.282	2.995	0	50	CFAA	
Cc1cc(F)ccc1-c1nccn1[C@H]1CCN(C)C1	1857731538	JSDDCUDESXZUNQ-ZDUSSCGKSA-N	259.328	2.874	0	50	CFAA	
CC(=O)c1nc(NC(=O)c2oc(C)nc2C)sc1C	1875244300	QIYWBCIERBHQIO-UHFFFAOYSA-N	279.321	2.511	0	50	CFAA	
COC[C@H]1CC[C@H]1NC(=O)N(C)Cc1cccc(C)c1	1615044736	YMXQWNQKAPLIGQ-HUUCEWRRSA-N	276.380	2.561	0	50	CFAA	
CC1(C)CC(NC(=O)[C@]2(C)C[C@@H](N)CCO2)CC(C)(C)C1	1616036061	GOOOXCVPJHOQLI-SJCJKPOMSA-N	296.455	2.604	0	50	CFAA	
CC[C@H](Cc1ccc(Cl)cc1)NCCC(=O)O	1589561096	GJVMYBYBMPPMMW-GFCCVEGCSA-N	255.745	2.725	0	50	CFAA	
COc1ccc(CCNC(=O)[C@@H](OC)c2ccccc2)cc1	5123774	BOFWXYKFWVCGKK-KRWDZBQOSA-N	299.370	2.742	0	50	CFAA	
CN1CCC[C@@]2(CCN(Cc3cccc(Cl)c3)C2)C1=O	12072458	TVPBRNLWOJIDEC-INIZCTEOSA-N	292.810	2.784	0	50	CFAA	
Cc1cc(C)cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1	13544955	CKJGIIHVCVZMLC-UHFFFAOYSA-N	281.315	2.725	0	50	CFAA	
CCN(CC)C(=O)[C@H](C)Oc1ccccc1Cl	13709576	PCBOQYPHVWTDJW-JTQLQIEISA-N	255.745	2.976	0	50	CFAA	
Cc1nnc(NC(=O)c2ccc(Br)cc2)s1	17029234	WRTPVZMOUBYPJD-UHFFFAOYSA-N	298.165	2.861	0	50	CFAA	
O=C(Cc1ccccc1)N1CCN(C2CCCCC2)CC1	19790234	NDPCXSSCMJTKCR-UHFFFAOYSA-N	286.419	2.706	0	50	CFAA	
Cc1cc(Br)cc(C)c1NC(=O)/C=C\C(=O)O	209303731	YHGRCNMUAVFOBA-ARJAWSKDSA-N	298.136	2.645	0	50	CFAA	
O=C(c1coc(C2CC2)n1)N1CCOc2ccccc21	680835430	BOVAEDDVUDIXQV-UHFFFAOYSA-N	270.288	2.591	0	50	CFAA	
CC(C)n1ncc(NC(=O)c2cc(-c3ccccc3)no2)n1	1875242220	NHZXAXDOUMLHTD-UHFFFAOYSA-N	297.318	2.766	0	50	CFAA	
Cc1noc(Cl)c1CCc1nc(-c2ccncc2)no1	113737567	VBFKSWUWAKBSDM-UHFFFAOYSA-N	290.710	2.867	0	50	CFAA	
O=C1OC(c2ccco2)=N/C1=C\c1ccc(F)cc1	4588896	RURQPRQMOCKSIO-FLIBITNWSA-N	257.220	2.763	0	50	CFAA	
O=C(c1occ2c1CCC2)N1CCc2ccccc2[C@@H]1CO	585081989	MIOUUUZMQBGIQH-INIZCTEOSA-N	297.354	2.500	0	50	CFAA	
Cc1conc1COc1ccc([C@H]2CCC(=O)N2)cc1	902787993	JFZOSIQAKYNMNF-CYBMUJFWSA-N	272.304	2.513	0	50	CFAA	
N[C@H](C(=O)Nc1cccc2c(O)nccc12)C1CCCCC1	1218901474	HKWTVVZKWHRKKV-HNNXBMFYSA-N	299.374	2.787	0	50	CFAA	
Cc1ccccc1CN1CCN(c2ccccn2)CC1	236597	LXEASCUWHIWSGB-UHFFFAOYSA-N	267.376	2.712	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCc1cccc(Cl)c1	6725719	HQPRBNKIJAQDJA-STQMWFEESA-N	295.766	2.847	0	50	CFAA	
Cc1ncccc1CNC1CC(C)(C)NC(C)(C)C1	237588954	NRWXSHWRVKFADG-UHFFFAOYSA-N	261.413	2.789	0	50	CFAA	
O=C(NC[C@@H](C(=O)O)C1CCC1)c1ccc(Cl)s1	663148521	URGNHQIUMCBTAU-MRVPVSSYSA-N	287.768	2.632	0	50	CFAA	
CN(Cc1ccoc1)C1=NC[C@@H](C2CCCCC2)N1	2325771383	HFACWBPYFSYMJI-AWEZNQCLSA-N	261.369	2.620	0	50	CFAA	
CC(C)[C@@H](NC(=O)C12CC1C2)c1ccc2c(c1)OCCO2	2325898004	PIKJFVOXONSMLI-YAJUMTOWSA-N	287.359	2.681	0	50	CFAA	
CCCC[C@@](C)(CO)NC(=O)Nc1c[nH]c2nccc-2c1	1434749206	PZQFQNASSIQYNL-HNNXBMFYSA-N	290.367	2.577	0	50	CFAA	
CN1CCC[C@H](OC(=O)c2ccccc2Cl)C1	316629	QHKYGRMPOPQKTQ-JTQLQIEISA-N	253.729	2.591	0	50	CFAA	
CCN(CC)Cc1c[nH]c2c(C(=O)OC)cccc12	333176	WPAWKMGBMKMQMX-UHFFFAOYSA-N	260.337	2.796	0	50	CFAA	biogenic
NC(=O)c1ccccc1NC(=O)CCC1CCCC1	483554	JHGCQJZZPWMPPX-UHFFFAOYSA-N	260.337	2.694	0	50	CFAA	
O=C(O)C[C@@H](C(=O)O)[C@H]1Cc2cccc3cccc1c23	2519669	VOZYPIXPBYDHSS-QWHCGFSZSA-N	270.284	2.655	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2ccn(C(C)(C)C)c2)CC1	2356158998	HRTLUJWTZWSZKO-HDJSIYSDSA-N	278.396	2.931	0	50	CFAA	
Cc1cc(NC(=O)c2ccncc2)nn1Cc1ccccc1	4784948	WIDAWOOZGZUITF-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
C[C@H]1CCCN(CCCOc2cccc(C=O)c2)C1	6701183	KUVCDVPQSDZEOX-AWEZNQCLSA-N	261.365	3.000	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)oc1C	6703538	WOVCNSSRKOVIJL-UHFFFAOYSA-N	273.288	2.920	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	6746166	QSTSWQJZHSFWNM-STQMWFEESA-N	277.364	2.723	0	50	CFAA	
CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C	8714742	DGPXGZFCGLMRNO-UHFFFAOYSA-N	291.800	2.688	0	50	CFAA	
CC(C)C(=O)Nc1ccccc1C(=O)Nc1cccnc1	22466804	KKUGHMCPDXERFE-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)[C@H]1CC(C(C)C)=NO1	55393000	YISSWEFNCHURFG-CYBMUJFWSA-N	292.383	2.731	0	50	CFAA	
CN1[C@H]2CCC[C@@H]1C[C@@H](N1C(=O)Cc3ccccc31)C2	100017768	GIDZCNCCCWFCIN-QDMKHBRRSA-N	270.376	2.591	0	50	CFAA	in-vitro
COc1ccc(N(C#N)Cc2scnc2C)cc1	351668232	ULNXUPOJAYDNAC-UHFFFAOYSA-N	259.334	2.948	0	50	CFAA	
Cc1cnc(CNC(=O)C[C@H]2CCc3ccccc32)cn1	65372551	IAKYIHJTVGWEEX-CQSZACIVSA-N	281.359	2.521	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCC2(N(C)C)CCCCC2)n1	67935423	JZRTXINZMQIXOW-OAHLLOKOSA-N	292.471	2.743	0	50	CFAA	
C[C@@H](C(=O)N(C)C)N(C)Cc1ccccc1-c1ccco1	65533893	WGFHZZHBJQCYGU-ZDUSSCGKSA-N	286.375	2.855	0	50	CFAA	
Cc1nc(NC2CCN(C)CC2)ccc1Br	230075434	XNOXCUAEFBPCCZ-UHFFFAOYSA-N	284.201	2.659	0	50	CFAA	
CCc1noc(CCc2nc3cccc(C)c3[nH]2)n1	355556580	DWBCDLPBENPLNJ-UHFFFAOYSA-N	256.309	2.602	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)C[C@H]1CSCCS1	121815346	IXKZIPZASHPLGM-NSHDSACASA-N	299.465	2.716	0	50	CFAA	
CCOC(=O)[C@@H](Cc1c(F)cccc1Cl)C(C)=O	1387022	SGOJPVRMUVLHEJ-VIFPVBQESA-N	272.703	2.790	0	50	CFAA	
CC[C@H]1CCCCN1C(=O)c1nn2cccnc2c1Cl	4195575	OQBYZNVSYNAWQW-JTQLQIEISA-N	292.770	2.787	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)c1nc2ccc(F)cc2[nH]1	215211264	HXQWHYZJNIXMDO-UHFFFAOYSA-N	298.321	2.678	0	50	CFAA	
CC[C@H](C)n1ncc2c(C(=O)NC3CC3)cc(C)nc21	123713711	RZIVMLLCOLMBBC-JTQLQIEISA-N	272.352	2.603	0	50	CFAA	
Cc1cc(Cl)cc2c(N[C@@H]3COCC[C@H]3O)ccnc12	219618899	DVRHWJHAHAPNAP-ZIAGYGMSSA-N	292.766	2.758	0	50	CFAA	
Cc1ccc(O)c(CN2CC[C@@H](O)c3ccccc3C2)n1	371877624	XRHRIWVSYGIYMO-MRXNPFEDSA-N	284.359	2.535	0	50	CFAA	
COc1ccc([C@H]2C[C@@H](C)CN2C(=O)C(F)F)cc1	373325902	VYRCGPCEPKMKPE-BXKDBHETSA-N	269.291	2.870	0	50	CFAA	
Cc1cc(C)nc(CN(C)Cc2ccc(N(C)C)nc2)c1	216012154	MZJIRMWDPSKNQT-UHFFFAOYSA-N	284.407	2.791	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)Cc1cccc(C(=O)O)n1	222270095	SQJLXNUTOWGIGV-HNNXBMFYSA-N	285.347	2.758	0	50	CFAA	
O=C(CCCOc1ccccc1)NC[C@@H]1CCCCO1	139755622	DUDSXBJMBRRCDK-HNNXBMFYSA-N	277.364	2.531	0	50	CFAA	
CC[C@@H](NC(=O)/C=C/c1ccccc1)c1ccnn1C	222802370	DOPLUXDVHGEIAQ-ATWMFIQVSA-N	269.348	2.701	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)nc2)CC1	40450051	PTPWQCOLPGLIJS-UHFFFAOYSA-N	297.786	2.792	0	50	CFAA	
CC(C)N1C[C@@]2(CCCN(c3ccccn3)C2)CCC1=O	82156765	AQGLSDYJVSCQOI-KRWDZBQOSA-N	287.407	2.699	0	50	CFAA	
Cc1ccc(N[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1	95364958	SCEYKCADPBAJLQ-OAHLLOKOSA-N	280.327	2.739	0	50	CFAA	
CC[C@@H](Nc1nc2c(s1)c(C)nn2C)c1nc(C)no1	96149977	UJXXBAXWXYWWBQ-MRVPVSSYSA-N	292.368	2.593	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@@H]1N	91849200	UTUUSQDKZYVPEV-YPMHNXCESA-N	284.762	2.534	0	50	CFAA	
CCNC(=O)c1ccnc(-c2cc(OC)ncc2Cl)c1	97413234	JYEFHCNKIBIJOY-UHFFFAOYSA-N	291.738	2.555	0	50	CFAA	
Cc1cnc(CN(C)CCC[C@H]2CCCO2)c(C)c1O	253536766	NTBFNUYIYOFFFK-AWEZNQCLSA-N	278.396	2.795	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2cnc(C3CC3)nc2)cs1	584885765	FFCFBZPCTPGSFI-MRVPVSSYSA-N	288.376	2.610	0	50	CFAA	
C[C@H](NCCn1cccn1)C(F)(F)c1ccccc1	585135073	WMOXMTSPSMZBRT-LBPRGKRZSA-N	265.307	2.653	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)c2ccccc2OCC)C1	584890795	ALRLRHLFBWFFPT-CQSZACIVSA-N	291.391	2.974	0	50	CFAA	
Cn1nc(-c2nc([C@H]3CCOC3(C)C)no2)cc1C(F)F	1875272485	KKXIKFNUXMSOHW-SSDOTTSWSA-N	298.293	2.690	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)cnc1C	893818460	HEOJMWKYQVMXPG-BLLLJJGKSA-N	298.342	2.865	0	50	CFAA	
Cc1ncc([C@@H](C)N[C@H]2CCOC3(CCC3)C2)c(C)n1	271434727	BODCFKZVBSQTPL-OCCSQVGLSA-N	275.396	2.846	0	50	CFAA	
CCn1c(NC(=O)C2(O)CCCC2)nc2cc(C)ccc21	271875902	MIDNKJUGGZERJD-UHFFFAOYSA-N	287.363	2.608	0	50	CFAA	
Cc1ccc(S(=O)(=O)CCc2cccnc2)cc1C	408514971	GVTDZWNXIDIHDZ-UHFFFAOYSA-N	275.373	2.715	0	50	CFAA	
O=C(COc1ccsc1)N1CC2CC1(C(F)(F)F)C2	411109090	ABIWVDJEVQNPQW-UHFFFAOYSA-N	291.294	2.680	0	50	CFAA	
CCCn1nc(C)c(NC(=O)CN(C)C2CCCC2)c1C	1506402377	OAJOUVRJFYGMLJ-UHFFFAOYSA-N	292.427	2.723	0	50	CFAA	
CCCc1cnc(C)nc1NC[C@H]1COc2ccccc2O1	1529167014	CZZOKLAXGBMNGG-AWEZNQCLSA-N	299.374	2.989	0	50	CFAA	
CCOc1ccccc1OCCCCN1CCOCC1	19312306	QENPASDKPMILPK-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
C[C@@H](CC12CC3CC(CC(C3)C1)C2)Nc1nnc(CN)o1	1772703100	VEYHXRRMOFVXKS-HXTFMFRQSA-N	290.411	2.935	0	50	CFAA	
CCn1nccc1-c1nnc2n1C[C@H](Cc1ccccc1)C2	1775977133	HKJVYGGHZIKRJM-CQSZACIVSA-N	293.374	2.577	0	50	CFAA	
CC[C@H](CC[C@H](C)O)COC(=O)c1ccccc1C(=O)O	5925657	RYPQSGURZSTFSX-NWDGAFQWSA-N	294.347	2.729	0	50	CFAA	in-man
CC(C)(C)CN1C[C@@H](NC2CCCCC2)CC1=O	14952161	KLRJKDOAXADVHN-ZDUSSCGKSA-N	252.402	2.556	0	50	CFAA	
Cc1ccccc1CN1CCN(Cc2ccncc2)CC1	19362075	DSJIRMZUIPMZIY-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
CCOc1ccc(CNC[C@H](O)c2ccccc2)cc1	19871893	JBOCIVFYQFWXFJ-KRWDZBQOSA-N	271.360	2.909	0	50	CFAA	
Cc1nc2[nH]cnc2cc1-c1cccc2nc(O)[nH]c12	1857727790	ZUONDWJTMGNYGY-UHFFFAOYSA-N	265.276	2.515	0	50	CFAA	
CCc1ccccc1C(=O)N[C@H](CO)c1cccc(F)c1	408514485	IYGWHJCMRLUIEX-MRXNPFEDSA-N	287.334	2.852	0	50	CFAA	
C[C@@H](NC(=O)C1(N)CC1)c1cccc(Cl)c1Cl	237489105	MQCROKHAPZKYGI-SSDOTTSWSA-N	273.163	2.662	0	50	CFAA	
Cc1ccccc1[C@@H](CC(=O)O)NC(=O)C[C@H]1C=CCC1	237589957	KDEOOXQXOLUSPL-DZGCQCFKSA-N	287.359	2.983	0	50	CFAA	
Brc1sc2c(c1Br)CNCC2	1857777668	GQBCHQYYNZTFLN-UHFFFAOYSA-N	297.015	2.919	0	50	CFAA	
CCn1ccnc1CN1CCC[C@H]1c1cccnc1	336798312	DNIQTIUYZGYXFK-AWEZNQCLSA-N	256.353	2.635	0	50	CFAA	
CC1(C)Cc2c(sc3nc(S)nc(O)c23)CO1	8914514	DTXLZUWSIVWRQA-UHFFFAOYSA-N	268.363	2.537	0	50	CFAA	
Cc1cc(C)c(CCNCc2ccn(C)n2)cc1C	2325774193	MTGMZKBFNRLJNO-UHFFFAOYSA-N	257.381	2.678	0	50	CFAA	
c1ccc(-c2cnc(=NCCO[C@H]3CCCCO3)[nH]c2)cc1	2325814050	MLEBFUDHXAMGJT-INIZCTEOSA-N	299.374	2.521	0	50	CFAA	
CCc1c[nH]c2ncnc(NCc3ccccn3)c12	1458064168	ALPDEBYTBWHDBO-UHFFFAOYSA-N	253.309	2.527	0	50	CFAA	
CC(C)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C(C)C	200061	SJAREKSEVBZWPM-NEPJUHHUSA-N	255.358	2.523	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)c2ccccc2)c(O)c1	457179	XGHZSFKKPSCPDX-UHFFFAOYSA-N	286.356	2.827	0	50	CFAA	
Cc1nc2cc(NC(=O)Nc3nccs3)ccc2n1C	469964	BRGNOTGHACBGHM-UHFFFAOYSA-N	287.348	2.982	0	50	CFAA	
C[C@H]1CN(c2ccc(C(F)(F)F)cc2N)C[C@H](C)O1	1441290	XQKLHCUNXVTWAH-IUCAKERBSA-N	274.286	2.901	0	50	CFAA	
C[C@@]1(C(=O)NCc2cccs2)CC1(Cl)Cl	2115658	DDFFQGWMUWYOHI-VIFPVBQESA-N	264.177	2.948	0	50	CFAA	
COc1ccccc1-c1nn2c(C(C)C)nnc2s1	2364005	DEBKSPUWYMZWRU-UHFFFAOYSA-N	274.349	2.985	0	50	CFAA	
CC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1	2970164	YMSUWGGWDVEPFC-UHFFFAOYSA-N	297.310	2.913	0	50	CFAA	
O=c1n(Cc2ccccc2)c2ccccc2n1C[C@H]1CS1	4713068	RKSFZQLJGXVSBG-AWEZNQCLSA-N	296.395	2.967	0	50	CFAA	
CCN(CC)CCOc1ccc2ccc(=O)oc2c1	4721007	BKPKOUGBWOHARK-UHFFFAOYSA-N	261.321	2.514	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccc3c(c2)ncn3C)[C@H](C)C1	134127910	MTMPACKXRAJOKE-VXGBXAGGSA-N	271.364	2.834	0	50	CFAA	
CC(C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1	8908444	JBOITWSDDLDNLI-UHFFFAOYSA-N	297.358	2.606	0	50	CFAA	
COCCC(=O)N1[C@H](C)C[C@@H](c2ccccc2)[C@H]1C	247365422	KKNGHIDLLVQBBP-UMVBOHGHSA-N	261.365	2.816	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c1	101115634	KJAYYRKVLZQPLF-TUVASFSCSA-N	279.339	2.697	0	50	CFAA	
c1cnc(Oc2cccc(-c3nc(C4CC4)n[nH]3)c2)nc1	65431008	SDAOFXIFVYKUKC-UHFFFAOYSA-N	279.303	2.931	0	50	CFAA	
Cc1ccc(Cn2ncc3[nH]c(-c4ccoc4)nc32)o1	23368010	XZFDSUBTHCJYJB-UHFFFAOYSA-N	268.276	2.969	0	50	CFAA	
C[C@@H](c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O	1423392	UDPXIRYLKKQVBC-JTQLQIEISA-N	267.284	2.749	0	50	CFAA	
COC(=O)c1ccc2c(Br)cccc2n1	72187496	CWPHCBOAHXYHJF-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
c1ccc2c(c1)CCC[C@]21C[C@H]1CNCc1cncnc1	151405115	KALNASUXUJYUKF-FUHWJXTLSA-N	279.387	2.860	0	50	CFAA	
Cc1cc(C)n(-c2ccc(NCc3nccn3C)cc2)n1	32592976	BPKZZZXSOBLWIP-UHFFFAOYSA-N	281.363	2.835	0	50	CFAA	
c1ncn(Cc2ccc(CNC3CC4(CCC4)C3)cc2)n1	448074390	MEWAIXRYSYOQJP-UHFFFAOYSA-N	282.391	2.749	0	50	CFAA	
O=C(c1ccccc1O)N1CC[C@H](c2ccco2)C1	369242859	ZUABKDFEFCJSCL-NSHDSACASA-N	257.289	2.615	0	50	CFAA	
O=C(O)C[C@@H]1CCCN1C(=O)Cc1ccc2ccccc2c1	261946214	MFSJXIVEKRVWAX-INIZCTEOSA-N	297.354	2.848	0	50	CFAA	
CC[C@](NC(=O)[C@H]1CC1(C)C)(C(=O)O)c1ccccc1	263093875	IENKRXZJSTZFLJ-MLGOLLRUSA-N	275.348	2.539	0	50	CFAA	
C[C@@H]1CCN(C(=O)Nc2ccc(Cl)nc2)[C@@H]1C	175414563	XQZJVQYSYRMLFE-RKDXNWHRSA-N	253.733	2.997	0	50	CFAA	
CS(=O)(=O)Nc1nc2ccccc2n1C1CCCCC1	130030163	JKISSEUVUPAEHQ-UHFFFAOYSA-N	293.392	2.913	0	50	CFAA	
CC(=O)Nc1ccc(Nc2nc(N)c3ccccc3n2)cc1	41146343	IDJKFXQVCVGYNS-UHFFFAOYSA-N	293.330	2.914	0	50	CFAA	
Nc1nc(C(=O)O)c(-c2ccc(Br)cc2)s1	83239644	ISDYGMSNWUGLAA-UHFFFAOYSA-N	299.149	2.853	0	50	CFAA	
COc1cc(C)c(-c2cncc(CN(C)C)n2)c(C)c1	426746364	XPNMCMNQEQALSC-UHFFFAOYSA-N	271.364	2.831	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1[C@@H]1COC2(CCCC2)C1	82139172	HZYXEGLRRQVNBA-LBPRGKRZSA-N	272.352	2.856	0	50	CFAA	
Cc1cccc2c1OC[C@@H](NC(=O)c1ncoc1C1CC1)C2	294810460	UUHCBTDIIYMNFT-ZDUSSCGKSA-N	298.342	2.594	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC[C@@H]2c2nc[nH]n2)c(C)c1	181190873	WJQOTSMZHXAIJP-CQSZACIVSA-N	284.363	2.789	0	50	CFAA	
CSCCCNC(=O)c1cc2cccc(C)c2n1C	95530486	YIXAXGNGKCGJHN-UHFFFAOYSA-N	276.405	2.970	0	50	CFAA	
CN(C)c1nccnc1NC[C@@H]1CCOc2ccccc2C1	95365884	UJFWABSBJXUPPF-CYBMUJFWSA-N	298.390	2.596	0	50	CFAA	
Nc1ccc(-c2cnn(Cc3ccccc3)c2)nc1	96138746	HXMPFILSUWRSMX-UHFFFAOYSA-N	250.305	2.576	0	50	CFAA	
CCc1ccccc1-c1cn(CCc2cnccn2)nn1	91645880	VEYGHJPCCHUVOY-UHFFFAOYSA-N	279.347	2.540	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N2CCc3sccc3C2)c1C	97758024	WIJKJMQMPBGGEH-UHFFFAOYSA-N	289.404	2.606	0	50	CFAA	
COCCC1(CNCc2cncnc2)CCCCC1	185224982	MTVOLTLFDVMRAG-UHFFFAOYSA-N	263.385	2.553	0	50	CFAA	
Cc1cc(C)n(CCCN[C@@H]2CCN(c3ccccc3)C2)n1	825286456	YWUWGZKJHGLXJD-QGZVFWFLSA-N	298.434	2.759	0	50	CFAA	
CSCCC(=O)Nc1ccc(N2C(=O)CC[C@H]2C)cc1	824892198	KAWGRXCOAOIWCZ-LLVKDONJSA-N	292.404	2.894	0	50	CFAA	
C=CC(=O)Nc1ccc(Cl)c(NC(=O)C2CC2)c1	1875368529	YXRHQJMJECUUKR-UHFFFAOYSA-N	264.712	2.813	0	50	CFAA	
c1cc(OC[C@@H]2C[N@]2C2CCC2)cc(N2CCCC2)c1	1875379784	WUAPKRJUHXPKMP-QFBILLFUSA-N	272.392	2.902	0	50	CFAA	
Cc1c[nH]c2nccc(-c3ccc4c(c3)C(=O)NCCO4)c12	1875350083	ZYTFHVNARDTWCQ-UHFFFAOYSA-N	293.326	2.661	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)c1ccoc1C	952978630	DGSWESHNHQOJRP-UHFFFAOYSA-N	275.352	2.633	0	50	CFAA	
COc1ccc(Cl)cc1-c1ccc(N(C)C)nn1	952980963	RBMORTUNBVCILJ-UHFFFAOYSA-N	263.728	2.872	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(N2Cc3c[nH]nc3[C@@H](C)C2)n1	894893240	FTAMMEGTMFRUQX-ZETCQYMHSA-N	297.284	2.651	0	50	CFAA	
C[C@@H](c1noc(-c2cccc3c2NC(=O)CO3)n1)C1CC1	896149555	PCXAKJRKSCJAJC-MRVPVSSYSA-N	285.303	2.581	0	50	CFAA	
CC(C)(CC(=O)N1C[C@H](N)C2(CCC2)C1)CC(F)(F)F	1775962666	YZIPBCDRHXMCOA-JTQLQIEISA-N	292.345	2.695	0	50	CFAA	
Cc1cc2ncn([C@@H](C)C(=O)NCC(F)(F)F)c2cc1C	170090258	VQUOKBILAFBSLM-JTQLQIEISA-N	299.296	2.893	0	50	CFAA	
CC[C@H](c1ccc(F)cc1)N1CC[C@H](C(=O)O)C1	86789851	RYFHZWZYYKJACE-WCQYABFASA-N	251.301	2.683	0	50	CFAA	
Cc1cc2cccc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)c2o1	1074552334	QQERUPYWHVXPAQ-IACUBPJLSA-N	271.316	2.648	0	50	CFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NCc1cc(C(=O)O)nn1C	635306138	QFFJSCPQEOBVTN-KWCYVHTRSA-N	293.411	2.669	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1ccc(Br)cc1	95644398	GRXWSFQIYGHTOU-GHMZBOCLSA-N	298.180	2.804	0	50	CFAA	in-vitro
CC(C)CC[C@H](N)C(=O)Nc1cnc2ccccc2c1	638061047	XQOIBTFCPDZVRU-AWEZNQCLSA-N	271.364	2.937	0	50	CFAA	
Cc1ncsc1C(=O)Nc1ccc2ccn(C)c(=O)c2c1	225472534	PPMXHRIRPUBOQI-UHFFFAOYSA-N	299.355	2.556	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc(O)ccc2Cl)CCS1	225428826	WTRAWHPIFZJEBY-MRVPVSSYSA-N	271.769	2.623	0	50	CFAA	
CC[C@H](C(=O)O)N1C[C@H](c2ccc(OC)cc2)C[C@@H]1C	191421444	UMQWQFBNQFMWBQ-NJZAAPMLSA-N	277.364	2.736	0	50	CFAA	
CC[C@@H](C)N(Cc1ccccn1)Cc1cnc(C)cn1	1506401503	IUAKHLAOJPRVDW-CQSZACIVSA-N	270.380	2.981	0	50	CFAA	
CCc1nc(-c2ccc3sc(C)nc3c2)n(C)n1	1875243887	CHASRZZCLAFGSL-UHFFFAOYSA-N	258.350	2.963	0	50	CFAA	
Nc1ncc(Oc2ccc(C(F)(F)F)cn2)s1	113271191	HOKDEOCQYCDJJK-UHFFFAOYSA-N	261.228	2.931	0	50	CFAA	
COCC1(C(=O)N2CCC[C@]3(CCC[C@H]3OC)C2)CCC1	1704297752	WCFCUKQKZKBNRY-GDBMZVCRSA-N	295.423	2.611	0	50	CFAA	
O=C(O)c1ccccc1/C=C1\SC(=S)N=C1O	16990895	SGVBAFTXLZKMIP-YVMONPNESA-N	265.315	2.714	0	50	CFAA	in-vitro
c1ccc2oc(N[C@H]3COC[C@H]3Cc3ccncc3)nc2c1	1704300591	YBWFOFQNDWUSMM-HIFRSBDPSA-N	295.342	2.892	0	50	CFAA	
C[C@@H](Nc1cnn(-c2ccncc2)c1)C1(O)CCCCC1	1615588135	OILNDWFMDVLVQA-CYBMUJFWSA-N	286.379	2.763	0	50	CFAA	
O=C(O)CCCNc1nc(C(F)(F)F)nc2ccccc12	11768200	YHAYCFYFRIHSRX-UHFFFAOYSA-N	299.252	2.925	0	50	CFAA	
CC(C)Oc1cccc(C(=O)N[C@H](C)[C@H]2CCCO2)c1	12382796	LAFHIYNMPBCPLY-IUODEOHRSA-N	277.364	2.771	0	50	CFAA	
CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccccn1	16580517	OUHDSYACQFKUMG-OAHLLOKOSA-N	288.322	2.695	0	50	CFAA	
COc1cnc(C)cc1C(=O)N[C@H](C)c1ccc(C)nc1	1857675664	BXZTVLLAQOPTNP-GFCCVEGCSA-N	285.347	2.593	0	50	CFAA	
Cc1c(Br)c(=O)oc2cc(O)ccc12	300807	FVTBEDLKPPVXNH-UHFFFAOYSA-N	255.067	2.570	0	50	CFAA	biogenic,in-vitro
Cc1ccccc1[C@@H]1C[C@H]1C(=O)N[C@@H](CO)CC(C)C	221697948	NGCADQJGGLYGES-VNQPRFMTSA-N	275.392	2.622	0	50	CFAA	
Clc1ccc(N2CCC(Oc3cnccn3)CC2)nc1	330132636	LNXXNKPTTHHDAQ-UHFFFAOYSA-N	290.754	2.573	0	50	CFAA	
C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(C(=O)O)o1	237605445	OEYKLHFPJIVMBA-AAEUAGOBSA-N	299.326	2.996	0	50	CFAA	
CCc1ccc(CNC(=O)N[C@H](C)C2CCOCC2)cc1	252535633	GNBFAQQTXFHGHB-CYBMUJFWSA-N	290.407	2.863	0	50	CFAA	
C[C@H](ONC(=O)Cc1n[nH]c2c1CCCC2)c1ccccc1	812411797	BJQRVTJDPQDDEA-LBPRGKRZSA-N	299.374	2.640	0	50	CFAA	
NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1	42042	KVCMQLYGPBWTHT-UHFFFAOYSA-N	287.190	2.691	0	50	CFAA	
Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1	122280507	LMXUDDWZIUSMIQ-UHFFFAOYSA-N	277.368	2.600	0	50	CFAA	
COc1ccc(Cl)c(CN2C[C@@H](CN)C[C@H]2C)c1	262080018	DWNVAXBSOPDZRY-GHMZBOCLSA-N	268.788	2.518	0	50	CFAA	
N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)CC2CCCCC2)C1	379023466	BQPLLVAIUGRVFM-VXGBXAGGSA-N	292.345	2.837	0	50	CFAA	
Cc1ccc2ncccc2c1-c1ncc2c(ncn2C)n1	2100556693	PFYXPGLJTMDDPK-UHFFFAOYSA-N	275.315	2.887	0	50	CFAA	
Fc1cccc2[nH]c(=N[C@@H]3CC[C@H]4CNCC[C@@H]4C3)oc12	2325777170	JKOJOUVZTHTXHI-GRYCIOLGSA-N	289.354	2.579	0	50	CFAA	
CC[C@](C)(NC(=O)C12CC1C2)c1nc(C)cs1	2325897666	CTFATBIUBPMXAV-YHECAPGISA-N	250.367	2.603	0	50	CFAA	
O=C(O)[C@@]12C[C@@H](Nc3nc(C(F)(F)F)cs3)C[C@@H]1C2	910480262	SZFHHGYHPYIZHZ-KORWRZNCSA-N	292.282	2.827	0	50	CFAA	
CCN(Cc1nc[nH]n1)c1cccc2ccccc12	1460416496	RPPZXWITHVMMSJ-UHFFFAOYSA-N	252.321	2.984	0	50	CFAA	
O=C(Cc1cccs1)N1CCc2ccccc2C1	30802	RFRICPUOGORAOQ-UHFFFAOYSA-N	257.358	2.876	0	50	CFAA	
O=C(O)[C@@H](C(=O)OCc1ccccc1)c1ccccc1	105219	QSBAHMROFICXDC-AWEZNQCLSA-N	270.284	2.598	0	50	CFAA	
CN(C)CCCN1C(=O)CS[C@@H]1c1cccc(Cl)c1	196396	JDMFQXLAGLWHOH-CQSZACIVSA-N	298.839	2.866	0	50	CFAA	
COc1cc2c(cc1OC)CN(Cc1cccnc1)CC2	202273	LQLFPGRXEJWXCO-UHFFFAOYSA-N	284.359	2.657	0	50	CFAA	
CC(C)C(=O)NCCc1ccc(Br)cc1	405587	YTDGAIPQPGLUBF-UHFFFAOYSA-N	270.170	2.764	0	50	CFAA	
O=C(Nc1nc(-c2ccccc2)ns1)c1ccncc1	612751	DDOGZALLWLZFSO-UHFFFAOYSA-N	282.328	2.852	0	50	CFAA	
O=C1CCCc2c(OCc3cccc4ncnn34)cccc21	2356138028	FPFDBWSHQCDHGP-UHFFFAOYSA-N	293.326	2.827	0	50	CFAA	
Cc1cc(Cl)ccc1OCCCC(=O)N1CCOCC1	2746722	SACVJJTXPBVABM-UHFFFAOYSA-N	297.782	2.666	0	50	CFAA	
C[C@H](NC(=O)C(=O)N[C@H]1CCCC[C@H]1C)c1ccccc1	4682279	WPKHSWYHLNRDJJ-IPYPFGDCSA-N	288.391	2.559	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)NCCC(C)C)cc1	4740617	QKGQJRZJMIMQQC-UHFFFAOYSA-N	262.353	2.811	0	50	CFAA	
CN[C@@H](C)C(=O)N(Cc1ccc(SC)cc1)C1CC1	55252204	ZPQZZJBTXSFQLL-NSHDSACASA-N	278.421	2.507	0	50	CFAA	
c1nc(N2CC[C@H](C3CCCC3)C2)c2cc[nH]c2n1	420625239	XFENQDGSRBCQGE-LBPRGKRZSA-N	256.353	2.974	0	50	CFAA	
CC[C@@H]1CCCCN1C(=O)c1nn2cccnc2c1Cl	4195574	OQBYZNVSYNAWQW-SNVBAGLBSA-N	292.770	2.787	0	50	CFAA	
CCN1CCC[C@@H](c2nccn2CC2(O)CCCCC2)C1	71721500	DNUVCUFDDFITBF-OAHLLOKOSA-N	291.439	2.778	0	50	CFAA	
CCc1nc(CN(C)Cc2ccc(OC)c(C)c2C)no1	65490397	SDXXJRQHPYGEEC-UHFFFAOYSA-N	289.379	2.889	0	50	CFAA	
COc1ccccc1-c1nn([C@H](C)C(=O)N(C)C)cc1C	60203525	USZBHWFIVLEKKB-GFCCVEGCSA-N	287.363	2.516	0	50	CFAA	
CNC(=O)CCN1C[C@@H]2CCCC[C@]21c1ccccc1	230166314	MUMVJEOVVMZBOW-RDJZCZTQSA-N	272.392	2.524	0	50	CFAA	
COC(=O)c1cccn2cc(-c3ccc(F)cc3)nc12	4023914	QVDXFLRQZASITI-UHFFFAOYSA-N	270.263	2.927	0	50	CFAA	
COc1ccc(-c2noc(CN3C[C@H]4CCC[C@H]4C3)n2)cc1	153044959	LCBVFOIMVHXFKW-OKILXGFUSA-N	299.374	2.977	0	50	CFAA	
O=C1C2=C(CCC2)C(=O)N1c1ccc(Br)cc1	74941357	HFMUIXVEHQWNEK-UHFFFAOYSA-N	292.132	2.803	0	50	CFAA	
Cc1nc(CN2CC[C@@H](O)c3ccccc3C2)oc1C	374814291	AGVADTSFTPQAOK-OAHLLOKOSA-N	272.348	2.731	0	50	CFAA	
COC(=O)[C@H](Sc1cccnn1)c1ccsc1	241965548	UTTGOAQSAZEWQY-SNVBAGLBSA-N	266.347	2.545	0	50	CFAA	
CC(C)Oc1cncc(N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)n1	128293689	ZOXPBEGGIBDQTF-GLQYFDAESA-N	289.379	2.633	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(C)C2)c(C)c1	71376011	ADQVPTVCHMSGJQ-HUUCEWRRSA-N	274.408	2.822	0	50	CFAA	
O=C(NCc1cccc2occc12)c1cnn(C2CC2)c1	606444700	PXICHVYYAVKXTM-UHFFFAOYSA-N	281.315	2.894	0	50	CFAA	
O=C(N[C@H](Cn1cccn1)c1ccccc1)c1ccoc1	78143909	PZZXTAPSPNFHFM-OAHLLOKOSA-N	281.315	2.647	0	50	CFAA	
O=C(NCc1ccc(CN2CCCC2)cc1)C1CC=CC1	76943020	YKDTYOJEBVZJCY-UHFFFAOYSA-N	284.403	2.865	0	50	CFAA	
CCS(=O)(=O)Nc1ccc(N(C)C)cc1C(F)(F)F	130049970	CYPPDSIBJVYSBX-UHFFFAOYSA-N	296.314	2.533	0	50	CFAA	
Cc1sc2c(c1C)C(=O)C(=O)N2C(=O)c1ccccc1	71772423	IWEODIKTLSWHCA-UHFFFAOYSA-N	285.324	2.735	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2cc(C)n(C)c2C)C1	222587734	PBQANQPOHYCHPP-CQSZACIVSA-N	278.396	2.673	0	50	CFAA	
CN(Cc1cccnc1)C(=O)c1ccc2scnc2c1	1540350928	DHKKLMICNGNCSG-UHFFFAOYSA-N	283.356	2.964	0	50	CFAA	
CCc1nc(C)sc1C(=O)N1CCOC2(CCCC2)C1	426578828	QTXDJYRKKBFMAH-UHFFFAOYSA-N	294.420	2.799	0	50	CFAA	
CCCOc1cccc(-c2nc(N(C)C)n(CC)n2)c1	426545484	UWQNBVIJWCMNSX-UHFFFAOYSA-N	274.368	2.820	0	50	CFAA	
CCc1cccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1	136301028	BNNPHDKYMMEELU-NZBPQXDJSA-N	287.359	2.934	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)C(=O)[C@@H](N)C(C)(C)C	178608241	FXHSWATZLPGGJD-CYBMUJFWSA-N	298.814	2.680	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)NCc3cncn3C3CC3)cc2c1	426691168	JDEGRUFOUBMQHU-UHFFFAOYSA-N	294.358	2.938	0	50	CFAA	
O=C(O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)O)[C@@H]1c1ccccc1	238758416	QWFRRFLKWRIKSZ-BIAGXBKMSA-N	296.322	2.969	0	50	CFAA	in-vitro
COc1ccc(CCCNc2ncc(C)cn2)cc1OC	95380927	HSDDLPVCIHXWFO-UHFFFAOYSA-N	287.363	2.847	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C)CN2CCC(C)CC2)cs1	618984699	XQRSVYGBMWVXCQ-GFCCVEGCSA-N	280.437	2.907	0	50	CFAA	
Cc1nn(C)c2nc(NCCCc3ccncc3)sc12	95519724	YLLZUCKRDYCXLT-UHFFFAOYSA-N	287.392	2.778	0	50	CFAA	
Cn1nc(C2CC2)cc1NC(=O)N1Cc2ccccc2C1	96153713	XGKIJDWRBFYFJO-UHFFFAOYSA-N	282.347	2.845	0	50	CFAA	
CO[C@H]1Cc2ccccc2N(C(=O)c2ncoc2C2CC2)C1	294760396	SAYMAACKYGKJJC-ZDUSSCGKSA-N	298.342	2.770	0	50	CFAA	
CCCCO[C@H]1C[C@H](N(C)C(=O)c2c[nH]c(C)n2)C1(C)C	267874655	RAWPNKMBAQFKNO-KBPBESRZSA-N	293.411	2.774	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCC[C@H](O)[C@@H]3C)c2c1	296215648	WBBYEBUXSLOVTJ-NHYWBVRUSA-N	287.359	2.981	0	50	CFAA	
CCn1ccnc1CN1CC[C@@H]1c1cccc(OC)c1	243914747	BKGNVBVDCPXMRT-OAHLLOKOSA-N	271.364	2.859	0	50	CFAA	
O=C(Nc1csc(-c2ccncc2)n1)[C@H]1CCCOC1	183693319	CADNNDQFGBUMHD-NSHDSACASA-N	289.360	2.570	0	50	CFAA	
CCCSCCNC(=O)N(C)Cc1cccc(O)c1	534669045	UIWSXFGUYANQRY-UHFFFAOYSA-N	282.409	2.677	0	50	CFAA	
O=C(Nc1oncc1-c1ccc(Cl)cc1)[C@H]1CCOC1	1851865684	NBBSBESUFVIJGZ-JTQLQIEISA-N	292.722	2.970	0	50	CFAA	
Cc1occc1CN(C)C(=O)c1cncnc1C(C)C	299145645	QPDLXYDOPWNHJS-UHFFFAOYSA-N	273.336	2.774	0	50	CFAA	
CCc1nccn1C[C@H](C)NCc1cn2c(C)cccc2n1	584886853	AYLQVRGRSJCGFN-ZDUSSCGKSA-N	297.406	2.580	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)N1CCCC2(CC2)C1	185479213	LOUNTIAYBRFMPK-UHFFFAOYSA-N	298.390	2.691	0	50	CFAA	
CC(C)[C@](C)(CC(=O)O)NC(=O)OCc1ccccc1	686790441	XZTDPALXIHJPMW-HNNXBMFYSA-N	279.336	2.802	0	50	CFAA	
Cc1cc(NC(=O)N(C)CCc2nccs2)sn1	753314832	QSAZHBJXBMSZEE-UHFFFAOYSA-N	282.394	2.614	0	50	CFAA	
COC(=O)C(CN)(Cc1ccccc1)Cc1ccccc1	66054541	IJMGEQFKUATDAT-UHFFFAOYSA-N	283.371	2.590	0	50	CFAA	in-vitro
O=S(=O)(Nc1cnc(C2CCC2)nc1)c1ccsc1	1875298885	QVCJQXSSECPWJN-UHFFFAOYSA-N	295.389	2.606	0	50	CFAA	
CC(=O)NCCCN[C@@H]1c2ccccc2CCCC1(F)F	1875275658	PEYARPYDSYUZDL-OAHLLOKOSA-N	296.361	2.815	0	50	CFAA	
C[C@@H]1CC[C@H](CCSCc2nnn(C(C)(C)C)n2)O1	1875298783	NGDYCWSTIKKDLX-GHMZBOCLSA-N	284.429	2.619	0	50	CFAA	
C[C@@H](C1CC1)n1ncc2cc(C(=O)N3CCCC3)cnc21	1875254673	OZCWIBNAMOKHJD-NSHDSACASA-N	284.363	2.638	0	50	CFAA	
C[C@@H](Cn1cccn1)C(=O)NCc1cc2ccccc2o1	952980757	QIZFTDVFOVNEOJ-LBPRGKRZSA-N	283.331	2.582	0	50	CFAA	
Cc1cccc(C(=O)O)c1NC(=O)Cc1ccccc1	16621978	OPQVRBWMPBSMHO-UHFFFAOYSA-N	269.300	2.874	0	50	CFAA	
COc1cccc2ncnc(NCc3n[nH]c(C)c3C)c12	1348302276	WPRSVONYVYWXAK-UHFFFAOYSA-N	283.335	2.590	0	50	CFAA	
C[C@@]12CNC[C@]1(C)CN(c1ncncc1-c1ccccc1)C2	630538840	QDXSMJJLFCYJOA-HDICACEKSA-N	294.402	2.579	0	50	CFAA	
CC(C)c1ccc([C@H]2C[C@@H]2NC(=O)C(C)(C)CN)cc1	170048955	DKZYOGBJDDRYLJ-CABCVRRESA-N	274.408	2.767	0	50	CFAA	
O=C1NCC[C@H]1CCSc1ccc2c(c1)CCC2	408518596	PPIVHSSCSJNYPO-LBPRGKRZSA-N	261.390	2.794	0	50	CFAA	
O=C(C[C@H]1C=CCCC1)N1CCCC[C@H]1c1ncon1	188159740	AZGMHSNYNVTWET-STQMWFEESA-N	275.352	2.870	0	50	CFAA	
CCCNc1ccc(CNC(=O)N2CCCC2)cc1	192597438	ABCHQOBKUHOPLH-UHFFFAOYSA-N	261.369	2.814	0	50	CFAA	
CCc1c(C)nn(C)c1NC(=O)COc1ccc(C)cc1	1506428870	ZELYEILQTGZJSO-UHFFFAOYSA-N	287.363	2.617	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)o1	369000	MLXIWCLJEGLOON-MDZDMXLPSA-N	296.370	2.950	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN(CCO)Cc1cncn1C	1704333514	APVOSMFUOQHSSD-LZYBPNLTSA-N	291.439	2.907	0	50	CFAA	
C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccccc1	860182	IAXUCJTWIASDPM-AWEZNQCLSA-N	289.400	2.986	0	50	CFAA	
CCn1ncc2ccc(N[C@H](C)c3nn(C)cc3OC)cc21	1615001316	PMXYYOQSSLVNJU-LLVKDONJSA-N	299.378	2.971	0	50	CFAA	
C[C@H](C[C@@H]1CCCCN1C)N[C@H](C)c1ncc(Cl)n1C	1875275051	SJZCDCXHTYXAOD-UPJWGTAASA-N	298.862	2.987	0	50	CFAA	
CCc1ccc(CN(C)Cc2ccc(OC)nc2)nc1	215774940	HPONLGLMGVXHSK-UHFFFAOYSA-N	271.364	2.680	0	50	CFAA	
CC(C)(O)COc1cc(Br)ccc1F	163199497	BGXVAROAPHWKBY-UHFFFAOYSA-N	263.106	2.738	0	50	CFAA	
CCc1ccc2nc(N3C[C@H]4C[C@@H](O)[C@H]4C3)cc(C)c2c1	1772814220	OICDNJSNYSPSHO-UKPHBRMFSA-N	282.387	2.923	0	50	CFAA	
CCC(=O)N[C@H]1CCCN(C2CCCCCC2)C1	12574234	YEMTTZPXBYSFAR-ZDUSSCGKSA-N	252.402	2.700	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@@H]2CCCC[C@]21c1ccccc1	163844304	OTRKQYCMWXGHDG-HOCLYGCPSA-N	291.416	2.880	0	50	CFAA	
Nc1ccc(F)cc1-c1nnc(-c2ccccc2)c(O)n1	408525824	RSLWETIZCIIHCL-UHFFFAOYSA-N	282.278	2.633	0	50	CFAA	
OCC1CN(C(c2ccccc2)c2ccccc2)C1	2513547	GEFUGGQLCNKIQP-UHFFFAOYSA-N	253.345	2.700	0	50	CFAA	in-vitro
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccco1)CC2=O	4865650	FEEAUPDOCGSJEO-CVEARBPZSA-N	275.348	2.681	0	50	CFAA	biogenic
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC[C@@H]1CCCCO1	253370081	LSXAPBLFLRGLLG-JONQDZQNSA-N	295.423	2.752	0	50	CFAA	
C[C@H]1CCC[C@H](C)N1NC(=S)NC1CCCCC1	307166	WWSKCEVVJZTNLB-RYUDHWBXSA-N	269.458	2.961	0	50	CFAA	
Cc1ccc(F)c(NS(=O)(=O)c2ccccc2)c1	6731534	QOANFIAWHMWRTH-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
C=CC(=O)NCc1c(CC)nn(Cc2ccccc2)c1CC	1120463035	UTBPLFNNZYBAAE-UHFFFAOYSA-N	297.402	2.858	0	50	CFAA	
O=C(Nc1nnc(Cc2ccccc2)s1)c1ccco1	1273352	JJULAIYTWFXTEJ-UHFFFAOYSA-N	285.328	2.974	0	50	CFAA	
CCC1(CC)CCCN(C(=O)C[C@@H]2CO[C@@H](CN)C2)CC1	2325780268	UENSRCGEXXDHAF-HUUCEWRRSA-N	296.455	2.559	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN1C(=O)Nc1cc(F)ccc1C	213943096	GBHCYGYOEIGHJV-OAHLLOKOSA-N	294.326	2.995	0	50	CFAA	
O=S(=O)(NCc1ccccc1)c1ccc(F)c(Cl)c1	74573	SFJVAWMEHMXRNB-UHFFFAOYSA-N	299.754	2.958	0	50	CFAA	
O=C(O)c1cccc(NC(=O)c2cccc(F)c2)c1	237473	GHRLPZVLHBTJCX-UHFFFAOYSA-N	259.236	2.776	0	50	CFAA	
COc1cccc(Nc2nc(C)cc(C)c2C(N)=O)c1	380387	DTXYJYDGLFXRCF-UHFFFAOYSA-N	271.320	2.550	0	50	CFAA	
COC(=O)[C@@H]1c2ccc3ccccc3c2CC[C@H]1C(=O)OC	404537	AGGHISPSFBTPSS-HZPDHXFCSA-N	298.338	2.832	0	50	CFAA	
O=C(Nc1cc(Cl)c(O)c(Cl)c1)[C@H]1CCCO1	2836948	IQGOWYFXCFHXNR-SECBINFHSA-N	276.119	2.817	0	50	CFAA	
C[C@@H]1C(=O)CC[C@H]1Cc1nc(-c2cc[nH]c3nccc2-3)no1	351154192	LOYUCMGWMQJMKV-UWVGGRQHSA-N	296.330	2.722	0	50	CFAA	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1F	4838958	YBMBSWPGSPTNHJ-BMIGLBTASA-N	287.290	2.993	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)NCc2ccncc2)c(C)c1	4973522	JRQKTYIPFPPZCW-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
CCCN1CCN(C(=O)c2c(C)cc(C)cc2C)CC1	6742196	UNYUMDZMFOXRGS-UHFFFAOYSA-N	274.408	2.780	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H]3CCCN3C[C@H]2C)ccc1Cl	246826919	ZENGWXLZRRVGOF-TZMCWYRMSA-N	292.810	2.957	0	50	CFAA	
COc1cc(C)c(S(=O)(=O)n2cccn2)cc1C(C)C	8714889	CQUPIGHNHJVUQI-UHFFFAOYSA-N	294.376	2.561	0	50	CFAA	
CC(C)/C=C/CN1CCN(C2CCCCC2)[C@@H](CCO)C1	20205613	IWYUHDKQUSGBIA-DKFQHHCZSA-N	294.483	2.900	0	50	CFAA	
Cc1ccc(NCCCNC2CCN(C(C)C)CC2)nc1	65382808	WWFDYEHQIPPYTP-UHFFFAOYSA-N	290.455	2.654	0	50	CFAA	
CC(C)n1cc(CN2CCC[C@@H]2c2cccnc2)nn1	348920148	INGBTRVSGRSEDU-OAHLLOKOSA-N	271.368	2.591	0	50	CFAA	
CSc1ccc(-c2nc(CN(C)CCO)c(C)o2)cc1	71575678	ZOVARHHSHBPUOE-UHFFFAOYSA-N	292.404	2.796	0	50	CFAA	
CC(C)c1noc([C@H](C)N2CCC[C@H]2Cn2cccn2)n1	257365734	JFKPMDLDAFVMAV-STQMWFEESA-N	289.383	2.615	0	50	CFAA	
C[C@H](c1cccs1)N(C)C(=O)CCc1ccnn1C	120023822	MWOHJAHSQLHBTH-LLVKDONJSA-N	277.393	2.634	0	50	CFAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)c1ccn(C)n1	36621101	OSKURCLIIHNLPE-HNNXBMFYSA-N	269.348	2.706	0	50	CFAA	
N[C@H](c1nc(C2CCCCC2)no1)C1CCOCC1	433874575	XTHIBMBHJCECFS-LBPRGKRZSA-N	265.357	2.544	0	50	CFAA	
CCCn1ccnc1CN(C)C1Cc2ccccc2C1	215807877	KCKBLWTWUVTPAM-UHFFFAOYSA-N	269.392	2.892	0	50	CFAA	
Cc1cc([C@H](NC(=O)[C@@H]2CC=CCC2)C(=O)O)ccc1F	263180719	WYLCCHHSTTZDRX-RISCZKNCSA-N	291.322	2.732	0	50	CFAA	
Nc1c(-c2ccccc2)nc(O)n1Nc1ccccc1	71781621	NJJPNTSECACXGX-UHFFFAOYSA-N	266.304	2.713	0	50	CFAA	
O=C(O)[C@@H]1CC[C@H](C(=O)N2CCc3c(Cl)cccc32)C1	263337359	RCHVJBYVTMHYBC-VHSXEESVSA-N	293.750	2.730	0	50	CFAA	
Cc1ncsc1CCC(=O)N(C)[C@H](C)c1ccon1	82126711	WETUMFPXYYGPMW-SNVBAGLBSA-N	279.365	2.592	0	50	CFAA	
Cn1nccc1-c1ncnc2sc3c(c12)CCCC3	426387089	LWTTUJQCHLNGHN-UHFFFAOYSA-N	270.361	2.971	0	50	CFAA	
O=C(c1cc(F)cc(Cl)c1)N1CCO[C@@H](C2CC2)C1	336584273	YEFWDLWOIYOSOT-CYBMUJFWSA-N	283.730	2.730	0	50	CFAA	
CCCc1nnc(N2C[C@@H]3CC[C@H](C2)N(CCC)C3)s1	95370655	WSYVGNBUZRKFGU-CHWSQXEVSA-N	294.468	2.801	0	50	CFAA	
CN(C)[C@H]1CN(c2ncccc2Cl)C[C@@H]1C1CC1	91966674	NDWLRMIWWLKCDT-YPMHNXCESA-N	265.788	2.511	0	50	CFAA	
CCn1ccc(Cn2c(C)cc(=O)c3ccccc32)n1	95387277	SEHULOHFQLDART-UHFFFAOYSA-N	267.332	2.575	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccccc1Cl	239174059	PEZUNMPHVSMCGS-MUAIWGBPSA-N	299.757	2.898	0	50	CFAA	
O[C@H]1C[C@@H]([C@H](NC2Cc3ccccc3C2)c2ccccn2)C1	243901548	BCHKZPQCPLFRIV-WDYCEAGBSA-N	294.398	2.651	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@@H]2SCCc3sccc32)C[C@@H](C)O1	246170601	JDHMAYDQYRJVHJ-GIPNMCIBSA-N	297.445	2.714	0	50	CFAA	
CCC1=NO[C@H](CN(C)Cc2cc(C(C)(C)C)n[nH]2)C1	244659715	HHRYQPXPAAWLNG-ZDUSSCGKSA-N	278.400	2.694	0	50	CFAA	
C[C@H](C(=O)Nc1ccnc(C(=O)N(C)C)c1)c1ccccc1	182715256	PAFIGNRJQQCPLT-LBPRGKRZSA-N	297.358	2.526	0	50	CFAA	
CN1[C@H]2CC[C@H]1CN(c1cncc(Br)c1)CC2	252709698	DOSAVJQWXPRIPY-RYUDHWBXSA-N	296.212	2.517	0	50	CFAA	
CC1(C)[C@H](Nc2ccncc2Cl)[C@@H]2CCO[C@H]21	267433765	XKAWRWQSAQYDHK-XXILOJSOSA-N	252.745	2.960	0	50	CFAA	
CC(C)n1ccnc1CNC(=O)c1c[nH]c2ccccc12	534658240	NGCDTFIKNHEZSV-UHFFFAOYSA-N	282.347	2.875	0	50	CFAA	
CN1CCCC[C@H]1CCN1CC(Oc2ccccc2F)C1	299780357	KVRFQIRLZASICI-AWEZNQCLSA-N	292.398	2.763	0	50	CFAA	
Cc1nc(NCCCN2CCC[C@H](CO)C2)ccc1Cl	828711219	SEAOFMBZFLKTEI-ZDUSSCGKSA-N	297.830	2.550	0	50	CFAA	
Cc1nc([C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)n[nH]1	825262041	CCMFMSRWNHHFPA-INIZCTEOSA-N	287.363	2.984	0	50	CFAA	
CC1=NO[C@](C)(C(=O)N(C)Cc2[nH]c3ccccc3c2C)C1	584887734	XRSINQLOIIMZJU-KRWDZBQOSA-N	299.374	2.990	0	50	CFAA	
Cc1cccc2nc(CCN[C@@H]3CCCSC3)[nH]c12	584893108	SHWBDFJUUZIESB-GFCCVEGCSA-N	275.421	2.899	0	50	CFAA	
CSc1ccc(NC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)cc1F	685939609	ZZVJOHKBFBPCDR-ADEWGFFLSA-N	296.367	2.989	0	50	CFAA	
c1ccc(C[N@]2C[C@@H]2COc2ccc3cncnc3c2)cc1	1875379918	ZOAKEBHNFNAQGK-IIBYNOLFSA-N	291.354	2.893	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C3CCC3)C3CC3)n[nH]c21	1875396333	BZBWVOSAIZUWFT-ZJUUUORDSA-N	289.379	2.589	0	50	CFAA	
Cc1cc2c(N3CCC(C)(N(C)C)CC3)ncnc2s1	894850172	UFDCMVXSXAKGKJ-UHFFFAOYSA-N	290.436	2.920	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(F)(c2ccc(C(=O)O)cc2)C1	1535538954	NWFRNPLPRWUUAZ-UHFFFAOYSA-N	295.310	2.800	0	50	CFAA	
COc1nscc1NCc1ccc2c(c1)OCCO2	1363879750	TZKVKIXJCVJXRL-UHFFFAOYSA-N	278.333	2.535	0	50	CFAA	
Cc1ccc(CCC(=O)N2CCC[C@H]([C@@H](C)N)C2)c(C)c1	269257329	IDDCXNKSVXITBB-WBVHZDCISA-N	288.435	2.822	0	50	CFAA	
Cc1cnn([C@H]2CCN(CC3Cc4ccccc4C3)C2)c1	685852460	YLMBYAIQVYWANC-SFHVURJKSA-N	281.403	2.853	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)N(C)c1nc2ccccc2o1	276936209	ABODQANUTIGINQ-DGCLKSJQSA-N	288.347	2.996	0	50	CFAA	
c1ccc(CCN2CCO[C@@]3(CCc4ccccc43)C2)nc1	170052747	SDVBMTWDSIFQKD-IBGZPJMESA-N	294.398	2.798	0	50	CFAA	
C[C@H]1CCN(C(=O)c2cncn2C)c2ccccc2S1	278590148	PRIPRMCAEJWFTE-NSHDSACASA-N	287.388	2.951	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](CN2CCC=C(F)C2)C1	584908435	RCDIHPWJPHTFPL-GFCCVEGCSA-N	284.375	2.803	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1scnc1C	1529162072	UIGUJQKVNZNGPI-UHFFFAOYSA-N	251.311	2.563	0	50	CFAA	
COc1ccc(OC)c2nc(Cl)c(C=O)cc12	21982326	KYZIUIXHMHLEPY-UHFFFAOYSA-N	251.669	2.718	0	50	CFAA	in-vitro
COc1nc(NCc2cc3ccccc3o2)ncc1F	1772707278	ZWUFZOLOJXQDGA-UHFFFAOYSA-N	273.267	2.983	0	50	CFAA	
Cc1ncc(Cl)c(N2CCC(CN3CCCC3)CC2)n1	1772708603	CKXJWEMFJLCANK-UHFFFAOYSA-N	294.830	2.751	0	50	CFAA	
C[C@@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F	12649046	PLTXZUYAJDKNFI-NKWVEPMBSA-N	285.262	2.553	0	50	CFAA	
CCCCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1	13944133	SRHNEFNWCNLADH-AWEZNQCLSA-N	288.391	2.573	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)Cc1ccc(Cl)cc1	14291423	KJZOLWMRMRLSAQ-SECBINFHSA-N	261.774	2.558	0	50	CFAA	
CN1CCN(Cc2ccc(Cl)cc2Cl)CC1	19537095	LFPCXRUNVBJQGU-UHFFFAOYSA-N	259.180	2.741	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc[nH]2)n[nH]1	169773390	JAMARIJXBDZMFK-UHFFFAOYSA-N	288.257	2.935	0	50	CFAA	
CCc1nc(CN2CCCC3(CCCCC3)C2)n[nH]1	158526251	SVBZBUQUNHVBQT-UHFFFAOYSA-N	262.401	2.913	0	50	CFAA	
Cc1cccnc1N1CCN(C)C[C@H]1c1ccccc1	248119712	JNMXDZGUVXJVEE-INIZCTEOSA-N	267.376	2.883	0	50	CFAA	in-vitro
CC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1	465925	CBGGHOHXVRFRME-UHFFFAOYSA-N	293.319	2.829	0	50	CFAA	
O=C(N1CCC[C@@H](c2ncc[nH]2)C1)C12CCC(CC1)C2	336571559	MRVAWTLYGBTYHC-MFOWVQHXSA-N	273.380	2.696	0	50	CFAA	
Cc1csc([C@@H](C)Nc2nc(N)nc(C)c2C)n1	91877122	SVZBIBOBZBOSFF-SECBINFHSA-N	263.370	2.614	0	50	CFAA	
CC(=O)c1nn(C)cc1OCc1cc(C)cc(C)c1	887268060	AWRDKNMWYDZSPS-UHFFFAOYSA-N	258.321	2.819	0	50	CFAA	
Cc1nc2ccnn2c(-c2ccc(C(=O)N(C)C)cc2)c1C	2100473758	ZFYZUELPSQAYKD-UHFFFAOYSA-N	294.358	2.715	0	50	CFAA	
c1cn2c(-c3ccc(-c4cc[nH]n4)cc3)cnc2cn1	2100477665	GCXAGUWEHKMBFE-UHFFFAOYSA-N	261.288	2.786	0	50	CFAA	
O=C(CNc1ccc(F)cc1)N1CCc2ccccc2CC1	2100478165	WMZICAXUCXKTBY-UHFFFAOYSA-N	298.361	2.865	0	50	CFAA	
Clc1cc(CNc2nc[nH]c3ncnc2-3)cs1	2325772276	NEVAHMJDGYVBJA-UHFFFAOYSA-N	265.729	2.632	0	50	CFAA	
Fc1ccc(/C=C/CN2CCOC[C@@H]2c2cc[nH]n2)cc1	2325811383	UXAWSYYKMAAAJW-XGBNDESESA-N	287.338	2.636	0	50	CFAA	
CC(C)N(C(=O)[C@H]1CC(=O)OC12CCCCC2)C(C)C	309029	RWJQUBFLZXJGIU-CYBMUJFWSA-N	281.396	2.898	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1	815069	GRGPMWYJLYMDJJ-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
Oc1ccc(CCNC(=S)NC2CCCCC2)cc1	1177963	NSGAEOGAVRMRPR-UHFFFAOYSA-N	278.421	2.732	0	50	CFAA	
CC(=O)SC[C@H](CC(=O)c1ccc(C)cc1)C(=O)O	1533116	YRSSFEUQNAXQMX-LBPRGKRZSA-N	280.345	2.548	0	50	CFAA	investigational
O=C(O)c1cccc(Nc2ccccc2C(=O)O)c1	1704343	XBGBRSWGOUAIBM-UHFFFAOYSA-N	257.245	2.827	0	50	CFAA	
O=C(c1cc(Br)cs1)N1CCCC1	2766631	AJIKRTNNOHSNFI-UHFFFAOYSA-N	260.156	2.747	0	50	CFAA	
O=S(=O)(Cc1ccccc1)NCc1ccccc1Cl	2857386	GRFLFIDRHHJHHW-UHFFFAOYSA-N	295.791	2.960	0	50	CFAA	
COCCNCCOCCOc1cc(C(C)C)ccc1C	2980659	OBRWVXPRYGCRHN-UHFFFAOYSA-N	295.423	2.750	0	50	CFAA	
CC[C@H](C)c1ccccc1OCCNCCOC	3001236	VKRAULQXRWUECJ-ZDUSSCGKSA-N	251.370	2.815	0	50	CFAA	
CN=c1cc(C)[nH]c(-c2cc(-c3ccccc3)no2)n1	2356169001	SBPCWQASCASUPD-UHFFFAOYSA-N	266.304	2.571	0	50	CFAA	
N[C@H](CC(=O)O)c1ccc(OCCc2ccccc2)cc1	4237724	QABFPHHKZBRCJY-MRXNPFEDSA-N	285.343	2.783	0	50	CFAA	
CNC(=O)c1ccccc1OCCOc1ccccc1	6742987	NODMHTWHQWQWGA-UHFFFAOYSA-N	271.316	2.504	0	50	CFAA	
CCOCC1(C(=O)N[C@H]2CCC[C@H](SC)C2)CC1	225648933	JXTLMDJBMHKTAP-RYUDHWBXSA-N	271.426	2.594	0	50	CFAA	
Cc1ccnc(NCCn2cc([C@H]3CC=CCC3)nn2)c1	67459590	AEGYQINWYKZGLO-AWEZNQCLSA-N	283.379	2.917	0	50	CFAA	
CCN1CCC(N2CCC([C@@H](O)CC(C)C)CC2)CC1	65467108	CYRYDLVNSWFQIX-KRWDZBQOSA-N	282.472	2.590	0	50	CFAA	
Cc1ccc(-n2cc(C(=O)O)c(-c3ccccc3)n2)c(N)n1	67804930	AMQZEHFDQBZFDH-UHFFFAOYSA-N	294.314	2.523	0	50	CFAA	
CCn1cc(CN(C)Cc2ncc(C)c(OC)c2C)cn1	72982746	MBFPCIQFQQEPAG-UHFFFAOYSA-N	288.395	2.555	0	50	CFAA	
CCCc1nc(C)cc(N2CC(n3nc(C)cc3C)C2)n1	65382620	MNEQFGZZGYTISF-UHFFFAOYSA-N	285.395	2.612	0	50	CFAA	
Cc1noc([C@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1	229542468	AXNLKKBHXHPGCQ-IONNQARKSA-N	263.263	2.713	0	50	CFAA	
Cc1nc(NC(=O)CCC(F)(F)F)cc(C2CC2)n1	331451414	JKVWNWQITWPBKF-UHFFFAOYSA-N	273.258	2.943	0	50	CFAA	
Cc1cc(NCCc2ccco2)n2nc(C)c(C)c2n1	72430320	PQOFGHYNVQFFOT-UHFFFAOYSA-N	270.336	2.902	0	50	CFAA	
COC(=O)/C=C/c1ccc(OC)c(Br)c1	62714494	QFUVHDRKRWEGKV-GQCTYLIASA-N	271.110	2.644	0	50	CFAA	
Cc1cc2cc(C(=O)NCCNc3cccnc3)ccc2o1	65381795	ZPWFCNIQAATHOX-UHFFFAOYSA-N	295.342	2.978	0	50	CFAA	
CCCCOc1ccc(S(N)(=O)=O)c2ccccc12	37368879	UIWVUICJMUWNGR-UHFFFAOYSA-N	279.361	2.666	0	50	CFAA	
Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1	2498207	RTLMOYXIHOTFIH-UHFFFAOYSA-N	257.190	2.884	0	50	CFAA	
CC(C)N[C@@H]1CC[C@@H]1NC(=O)Cc1ccccc1Cl	72157461	ZWAPEFUDALSTSU-KGLIPLIRSA-N	280.799	2.528	0	50	CFAA	
CCCn1cnnc1CN(C)Cc1ccc(OC)cc1C	216260871	WVPDOHAHJBOMDU-UHFFFAOYSA-N	288.395	2.637	0	50	CFAA	
CCc1oncc1C(=O)N1C[C@H]2C3CCC(CC3)[C@H]2C1	71439887	IDXWBENIXJBBBP-QCBYLEPLSA-N	274.364	2.745	0	50	CFAA	
Cc1ccc([C@@H]2CCCN(CC3(O)CCOCC3)C2)cc1	368566117	HHXAQQNOVOQZRK-QGZVFWFLSA-N	289.419	2.716	0	50	CFAA	
Cc1nc(-c2ccc3c(c2)OCO3)c2c(C)noc2n1	215325786	MXUCRUMGGRESTK-UHFFFAOYSA-N	269.260	2.630	0	50	CFAA	
CC(C)(C)c1cc(CN2CC(c3cccnc3)C2)n[nH]1	72128362	FIZNBZRBKJGFCO-UHFFFAOYSA-N	270.380	2.702	0	50	CFAA	
CCc1ccc(CN2CCCC[C@@H]2CCCO)o1	215211521	JXYXLWRBKDHFSV-CYBMUJFWSA-N	251.370	2.969	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(C(=O)O)c2)O1	157891657	IHBYEUZDCXRRKU-HQJQHLMTSA-N	283.711	2.544	0	50	CFAA	
Cc1ncc([C@H](C)N[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)c(C)n1	374573427	CAUQLRPOHXMACT-ZCDTZLGTSA-N	289.423	2.948	0	50	CFAA	
C[C@H](NC(=O)NC[C@H]1CCCO1)[C@H](C)c1ccccc1	245428972	JTFUSIBZQBZJFI-KCQAQPDRSA-N	276.380	2.657	0	50	CFAA	
COCCC[C@H]1CCCN(C(=O)CCc2ccncc2)C1	82121417	GNMKJSDWXPDQBM-MRXNPFEDSA-N	290.407	2.679	0	50	CFAA	
CCOc1ccccc1-c1nc(-c2ccncn2)no1	338198613	UBMIMTOTVIYNNL-UHFFFAOYSA-N	268.276	2.592	0	50	CFAA	
O=C(CCc1ccccn1)N1CCOc2cccc(F)c21	177409885	SDUMCUPXGDVUHC-UHFFFAOYSA-N	286.306	2.579	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NC(=O)CCc1ccccc1F	222458264	KVGIJRIXZOPELB-AWEZNQCLSA-N	289.354	2.550	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)c2ncn(-c3cccnc3)c2N1	40268318	JYINUBGTVCYAJG-AWEZNQCLSA-N	290.326	2.741	0	50	CFAA	
CC(C)(C)C[C@H](NC(=O)CCC(=O)O)c1cccnc1	426410751	UOJQERHAMQXMBX-LBPRGKRZSA-N	278.352	2.540	0	50	CFAA	
CCN(C)[C@@H](C)CCNc1cc(C(C)C)ncn1	95352410	GJQKTBOTHBRZCG-LBPRGKRZSA-N	250.390	2.742	0	50	CFAA	
Cc1nc(C)c(C)c(N[C@@H]2COc3ccccc32)n1	91586698	BUZDSCHEFKYXFM-CYBMUJFWSA-N	255.321	2.947	0	50	CFAA	
CCN(Cc1noc(C2CCC2)n1)C[C@H]1CCCOC1	244872964	WHOBMZSMNCTBAH-GFCCVEGCSA-N	279.384	2.586	0	50	CFAA	
CC(=O)c1ccc(C[C@@H]2CC(=O)N(c3ccccc3)C2)nc1	252499279	RYENHJQOOMMVJF-CQSZACIVSA-N	294.354	2.880	0	50	CFAA	
CCc1nc(C)sc1CNC(=O)Nc1cnn(CC)c1	299803060	VVIICBLTYVTRNU-UHFFFAOYSA-N	293.396	2.552	0	50	CFAA	
Cc1ccc(-c2ccc(-c3cc[nH]c(=N)n3)cn2)cc1	390822248	DTGCKJGSXAZFOT-UHFFFAOYSA-N	262.316	2.927	0	50	CFAA	
CCN(C(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)F)C1CC1	1548622063	AVXYVDHYODYWMD-KWQFWETISA-N	298.337	2.518	0	50	CFAA	
CCOC(=O)[C@@H](C(=O)c1ccncc1)c1ccc(F)cc1	167991116	HIMSOLORGBMBAH-CQSZACIVSA-N	287.290	2.750	0	50	CFAA	
c1cnc2ccc(OC[C@@H]3C[N@]3C3CCC3)cc2c1	1875378448	DBXCAXCIGHOGOB-KBXCAEBGSA-N	254.333	2.850	0	50	CFAA	
CC(C)(C)C(=O)Nc1ncccc1OCC(F)F	1875324151	JMEQKHRECOSLKK-UHFFFAOYSA-N	258.268	2.710	0	50	CFAA	
Cn1cnc2c(C(=O)N3CCC4(CC3)CC4)cccc21	1875289062	RFAZFYUUWPAFIT-UHFFFAOYSA-N	269.348	2.590	0	50	CFAA	
CO[C@H](C)C(=O)N(C)CCCOc1ccccc1Cl	952971080	HEVKFCVZZIJVNG-LLVKDONJSA-N	285.771	2.602	0	50	CFAA	
O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)O)CC1	950756015	RNJFYFRAMKFHIC-HAQNSBGRSA-N	273.332	2.533	0	50	CFAA	
CC(C)CN(Cc1ccc(F)cc1)C(=O)c1nccn1C	952979926	BGHKOJCGZTWNLJ-UHFFFAOYSA-N	289.354	2.858	0	50	CFAA	
COc1cccc(F)c1-c1nnc([C@H]2CCCOC2)o1	886027799	WIRRIVYJYLJDNX-VIFPVBQESA-N	278.283	2.778	0	50	CFAA	
CC(C)CCN1CC[C@H]2[C@@H](CCCN2C(=O)C2CC2)C1	43631896	UZCWNSWLMPVRNG-HOTGVXAUSA-N	278.440	2.755	0	50	CFAA	
Cc1nc(NC(=O)Cc2ccc(C3CCC3)cc2)nn1C	1775304462	HWCOLGAEWHURGD-UHFFFAOYSA-N	284.363	2.572	0	50	CFAA	
C=CC(=O)NC[C@]1(c2ccc(F)cc2F)C[C@@H]1C	1775998008	YGIYCQJGUYSPAW-LKFCYVNXSA-N	251.276	2.545	0	50	CFAA	
C=CC(=O)Nc1ccc2nc(OCCOCC)ccc2c1	1776000289	OLTAXGHASQUWBR-UHFFFAOYSA-N	286.331	2.775	0	50	CFAA	
CC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	23281434	VHPUHWXNYKZVRT-UHFFFAOYSA-N	287.190	2.658	0	50	CFAA	
C[C@@H]1CC[C@@H](N2CCN(Cc3ccccc3)CC2)C1	19608773	NCKWDNWFEUMYFJ-NVXWUHKLSA-N	258.409	2.993	0	50	CFAA	
C[C@H](Nc1cnn(C)c1)c1nnc(-c2ccccc2)o1	186173390	XVEJQNNOLCPSEA-JTQLQIEISA-N	269.308	2.643	0	50	CFAA	
C[C@H]1CCN(C(=O)Cc2ccc(F)cc2)CCS1	170612933	FTJXAEBVGPNBED-NSHDSACASA-N	267.369	2.722	0	50	CFAA	
Cc1cc(C)c2c(c1)CN(S(=O)(=O)c1ccco1)CC2	188862503	WGZSPUNISRXVQE-UHFFFAOYSA-N	291.372	2.643	0	50	CFAA	
Cc1cc2cc(NC(=O)[C@@H]3CCCc4nn[nH]c43)ccc2[nH]1	646655406	QOBUVADTZMLTSA-GFCCVEGCSA-N	295.346	2.653	0	50	CFAA	
C[C@H](NC(=O)[C@@]1(c2ccccc2)CC1(C)C)[C@H](C)C(=O)O	659152433	HBJKZNYGCWTEJA-PRXAMGSTSA-N	289.375	2.580	0	50	CFAA	
C[C@H]1CC[C@@H](NC(=O)NCc2noc3c2CCCC3)C1	575603231	VDTROMFOQBPWCG-WDEREUQCSA-N	277.368	2.541	0	50	CFAA	
C[C@H](NCc1noc2c1CCCC2)[C@H]1CCCCO1	585136532	JQOAHWLBYYBEFP-SMDDNHRTSA-N	264.369	2.601	0	50	CFAA	
Cc1nn(Cc2c(F)cccc2Cl)cc1CO	585122958	KYQRYPPDZVTBSN-UHFFFAOYSA-N	254.692	2.525	0	50	CFAA	
COCc1nnc(N2CCC[C@H]2c2cccc(C)c2)n1C	685507198	IKZQWTHTSWWWEG-AWEZNQCLSA-N	286.379	2.611	0	50	CFAA	
c1ccc(N2CC[C@@H](N3CCN(CC4CCC4)CC3)C2)cc1	1506430256	YIVIYJWPAWOETN-LJQANCHMSA-N	299.462	2.683	0	50	CFAA	
COCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccc(Cl)cc12	1615612753	NLTRJCYNTDDCLN-SMDDNHRTSA-N	296.754	2.551	0	50	CFAA	
Cc1nc(N(C)CCCn2cccn2)c2ccsc2n1	1772702655	KYFNLEJMPWSSKV-UHFFFAOYSA-N	287.392	2.723	0	50	CFAA	
COc1nc(N[C@H](C)c2ccc(O)cc2)ncc1F	1772706823	XZSLWXRWEAPLST-MRVPVSSYSA-N	263.272	2.503	0	50	CFAA	
CCCCC(=O)N1CCN(c2ccccc2F)CC1	5393157	IUPQAJJIGQCUKA-UHFFFAOYSA-N	264.344	2.665	0	50	CFAA	
NC(=O)NC(Cc1ccccc1)Cc1ccccc1	5682347	ODEWWHPPXOEVJX-UHFFFAOYSA-N	254.333	2.509	0	50	CFAA	
O=C(O)CCCN1CCC(c2c[nH]c3ncccc23)CC1	121866300	FDHQIWSUFGZRDF-UHFFFAOYSA-N	287.363	2.607	0	50	CFAA	
COc1ncccc1-c1ccc([C@H]2CCC(=O)N2)cc1	906538485	LEBLJUIXVPYWRA-CQSZACIVSA-N	268.316	2.708	0	50	CFAA	
Cc1nc2c(-c3nc(CC4CCC4)no3)ccnc2[nH]1	809500875	VREOMJIAODWIOL-UHFFFAOYSA-N	269.308	2.659	0	50	CFAA	
Cc1nc2c(NC(=O)[C@@H]3CCCN3C(C)C)cccc2o1	821900631	MHCAYVBPSJCXRV-ZDUSSCGKSA-N	287.363	2.948	0	50	CFAA	
COc1ccccc1CNC(=O)NC1CCCCC1	6730862	TTYXXNGILWAURT-UHFFFAOYSA-N	262.353	2.827	0	50	CFAA	
Cc1ncsc1CN1CCC[C@@H](c2ccncn2)C1	670458226	GRFOIXAATROPMD-GFCCVEGCSA-N	274.393	2.621	0	50	CFAA	
CC(C)(CC(=O)OCc1ccc(C(N)=O)cc1)CC(F)F	884685009	VGJWSCJXXUAQBH-UHFFFAOYSA-N	299.317	2.900	0	50	CFAA	
CC1(C)C(c2ccc(Cl)cc2)=[N+]([O-])C(C)(C)N1O	201502	REQWGXMITDWFLA-UHFFFAOYSA-N	268.744	2.859	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2cccc(C)n2)c1	299146	FMUHSJHKWHWAPX-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
c1cncc(CN2CCC(N3CCCCCC3)CC2)c1	317983	DHFNVTXHXFNOLN-UHFFFAOYSA-N	273.424	2.922	0	50	CFAA	
Cc1ccc(CC(=O)n2nnc3ccccc32)cc1	466574	SEEMYCZADPGZAK-UHFFFAOYSA-N	251.289	2.623	0	50	CFAA	
O=C(N[C@@H](O)C(Cl)(Cl)Cl)OCc1ccccc1	1464748	OXSIKFBFTKXYFA-QMMMGPOBSA-N	298.553	2.601	0	50	CFAA	
COc1nc2cc(C)ccc2cc1-c1noc(C)n1	2390670	LWUOBHUWRZPIGP-UHFFFAOYSA-N	255.277	2.910	0	50	CFAA	
CC[C@H](C)c1ccc(OCCCNCCO)cc1	3001331	NVXJENXDBMOUDB-ZDUSSCGKSA-N	251.370	2.551	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCCCC1	4163427	JUXOPKDNBHNOEE-UHFFFAOYSA-N	270.332	2.672	0	50	CFAA	
CCN1C(=O)S/C(=C/c2cccc(F)c2)C1=O	4695186	MRORLTFEVFYMIK-JXMROGBWSA-N	251.282	2.882	0	50	CFAA	
COc1cc(NC(=O)c2ccccc2)cc(OC)c1OC	4814472	GDFJZEKZQGFZNV-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	biogenic
CC(=O)N1CCC(C(=O)Nc2cccc(Cl)c2)CC1	6699583	SVLCTHUEWPCMEX-UHFFFAOYSA-N	280.755	2.537	0	50	CFAA	
COc1ccc(C(=O)NCc2cccc(C)c2)cc1	6924231	WJORPAATNSYSOM-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
CC[C@H]1CCCCN1CN1C(=O)c2ccccc2C1=O	54201868	GTHRDDXAAKTDJS-LBPRGKRZSA-N	272.348	2.505	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN(C)CCc1ccccc1	51404525	WENQOTYRIXSCAK-SFHVURJKSA-N	299.414	2.909	0	50	CFAA	
CCOC(=O)c1sc2ncnc(NC3CC3)c2c1C	9502548	OSCSKMCXKSPVHN-UHFFFAOYSA-N	277.349	2.751	0	50	CFAA	
Cc1ccncc1CN1Cc2ccccc2[C@@H](C(=O)O)C1	135554869	IXZIDHNNHLNBKB-INIZCTEOSA-N	282.343	2.574	0	50	CFAA	
Cc1ccc(-c2c[nH]nc2[C@@H]2CCCN(CC(=O)O)C2)cc1	67714088	DJONZOIRDXWGGJ-CQSZACIVSA-N	299.374	2.649	0	50	CFAA	
COc1ccc2c(=O)n(C)c(-c3ccccc3)nc2c1	72194381	CAPYSCGIBNZCLS-UHFFFAOYSA-N	266.300	2.609	0	50	CFAA	
Cc1oc([C@H](NC(=O)OC(C)(C)C)C(C)C)nc1C(=O)O	218910642	XNMMAHIXPOOFOS-SECBINFHSA-N	298.339	2.903	0	50	CFAA	
CC(C)n1cc(CN2CCOC[C@H]2CC2CCC2)cn1	354733357	PPBBLAPYWCSLJX-MRXNPFEDSA-N	277.412	2.855	0	50	CFAA	
C[C@@H]1CCCCN1CCN(C)C1CCSCC1	65529262	ICMMGBKFYNBOGC-CYBMUJFWSA-N	256.459	2.688	0	50	CFAA	
CCCn1cc(-c2nc3c(cnn3C(C)C)[nH]2)c(C)n1	20254842	ZWMBHWHZLBDSEG-UHFFFAOYSA-N	272.356	2.922	0	50	CFAA	
Cn1ccc(CN[C@H]2CC[C@@H](c3cccc(F)c3)C2)n1	253428660	KJNRBWPVNPBNGQ-HIFRSBDPSA-N	273.355	2.985	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(N(C)Cc3cc(C)[nH]n3)n2n1	72477172	WCKSUHSKHLYGNX-UHFFFAOYSA-N	298.394	2.829	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1Br)C(=O)O	5175409	PDZQJUYZUQKLAQ-YFKPBYRVSA-N	279.517	2.954	0	50	CFAA	
Cc1c[nH]nc1CNC[C@H]1CCCN(C)[C@@H]1c1ccccc1	365653788	FWLVGLAYIJADSM-SJLPKXTDSA-N	298.434	2.891	0	50	CFAA	
O=C(NCCn1cccn1)C1(c2ccccc2)CCCCC1	215005823	IISWNCUPFDGLCS-UHFFFAOYSA-N	297.402	2.901	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2CCn3ccnc3C2)c1	155958164	PAIDBZXKRFOLNP-NSHDSACASA-N	273.311	2.532	0	50	CFAA	
CCCS(=O)(=O)N1CCCCC[C@@H]1c1ccco1	77471123	DKUOSXGOBVJZQJ-GFCCVEGCSA-N	271.382	2.937	0	50	CFAA	
C=CC(=O)NCCC(=O)N1CC[C@H](CC(C)(C)C)C1(C)C	490762265	XISQVAHRCPCLRS-CYBMUJFWSA-N	294.439	2.742	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC23CCOCC3)no1	242304997	YTYIQKJVWPPPTR-UHFFFAOYSA-N	278.352	2.583	0	50	CFAA	
CC(C)n1ccc(CN2C[C@@H](C)OC3(CCC3)C2)n1	335463274	POHKIYWFLLNSBV-CYBMUJFWSA-N	263.385	2.607	0	50	CFAA	
CC(=O)c1ccc2nc(-c3cccnc3)n(O)c2c1	49478749	XVLQWHOLCBBNHK-UHFFFAOYSA-N	253.261	2.538	0	50	CFAA	
CC[C@@H](c1cccc(OC)c1)N(C)CCn1ccnc1	289357427	GVKWFWSACJUPDB-INIZCTEOSA-N	273.380	2.975	0	50	CFAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1cn[nH]c1	195105671	VYJUDAJMYXGFSG-LBPRGKRZSA-N	271.364	2.896	0	50	CFAA	
CN(C)C(=O)c1cccnc1-c1ccc2[nH]ccc2c1	426549231	YJAIJSBIIGSADM-UHFFFAOYSA-N	265.316	2.932	0	50	CFAA	
CCn1nc(-c2ccc(OC)c3ncccc23)nc1N(C)C	426432114	WYIYYAIXBBFTIV-UHFFFAOYSA-N	297.362	2.588	0	50	CFAA	
C[C@H](C(=O)Nc1cccnc1-c1ccccc1)n1cncn1	179365494	CBJHZHVTCPSKMN-GFCCVEGCSA-N	293.330	2.540	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)c1ncoc1C1CC1	293405359	GZXTZJSAEKATIR-QMMMGPOBSA-N	289.335	2.690	0	50	CFAA	
Cc1ccc(F)cc1CN1CC[C@H](c2cnn(C)c2)C1	180175464	RGQZIRNZXVPFQY-ZDUSSCGKSA-N	273.355	2.857	0	50	CFAA	
CC(C)c1nc(CCn2cc([C@H]3CCOC3)nn2)cs1	91644222	OIAREHAFUBPEOW-NSHDSACASA-N	292.408	2.605	0	50	CFAA	
CC(C)Cc1nnc(NC(=O)NC2CC(C)C2)s1	267707182	IZFYVIAAEPGLHG-UHFFFAOYSA-N	268.386	2.657	0	50	CFAA	
COc1cccc(OCCN2CC3(CCCC3)CC2=O)c1	95504603	HOEDBOHSSUOMEJ-UHFFFAOYSA-N	289.375	2.867	0	50	CFAA	
O=C(O)c1ccc(N[N+](=O)c2ccc(C(=O)O)cc2)cc1	98043856	NDVPWQUGDZTWCE-UHFFFAOYSA-O	287.251	2.521	0	50	CFAA	
C[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@H]6[C@@H]5[C@H]5[C@@H]4[C@@H]1[C@H]1[C@@H]5[C@H]6[C@H]7[C@H]1[C@@H]32	257358033	RHPOXLAHLPUPFZ-HPZSYWOISA-N	274.407	2.850	0	50	CFAA	
O=C(CCC1CCC1)N1CCC(c2cnc[nH]2)CC1	212736804	GXKJGHHPWOKEFO-UHFFFAOYSA-N	261.369	2.696	0	50	CFAA	
C=CC(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1	863971266	MEDQVIWOVMAHRZ-GFCCVEGCSA-N	251.713	2.506	0	50	CFAA	
CCC(=O)N[C@H](C)c1ncnn1Cc1ccccc1Cl	822533099	AOEASEJOTSBTKF-SNVBAGLBSA-N	292.770	2.567	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCC(C)(C(=O)O)CC1	165692621	YJMYVPLIZYHKTD-UHFFFAOYSA-N	257.330	2.545	0	50	CFAA	in-vitro
O=C1N[C@]2(CC[C@H]3C[C@H]32)C(=O)N1c1ccc2cnsc2c1	1875290732	AUPMAYSNLUQZOW-AVZKPZGTSA-N	299.355	2.521	0	50	CFAA	
c1ccc2nc(C[C@@H]3CC[C@H](CN4CCCC4)O3)cnc2c1	952854083	CATGRVAHYGMRQZ-JKSUJKDBSA-N	297.402	2.816	0	50	CFAA	
CC[C@@H](Sc1ccccc1)C(=O)Nc1n[nH]cc1OC	888099834	URFPLFFGVSHATA-GFCCVEGCSA-N	291.376	2.928	0	50	CFAA	
CC1CCC(c2noc([C@@H]3CCCS(=O)(=O)C3)n2)CC1	896050347	VMEIRQGRAUOUKU-HTAVTVPLSA-N	298.408	2.656	0	50	CFAA	
CCOC(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2	52507693	MWXOEHQQUHBXTN-LLVKDONJSA-N	283.368	2.587	0	50	CFAA	in-vitro
CC[C@@]1(C(=O)O)CCCN(C(=O)OCc2ccccc2)C1	54965464	UMJDUZFRWNBBGO-MRXNPFEDSA-N	291.347	2.900	0	50	CFAA	in-vitro
C[C@@H](C1CC1)n1cc(NC(=O)c2cc(C3CC3)on2)cn1	186345958	VBQWYQSIWRJHLU-VIFPVBQESA-N	286.335	2.972	0	50	CFAA	
O[C@@H](COCc1ccccc1)CN1CCc2ccccc2C1	448474	WPJZTIVXTMTTDV-LJQANCHMSA-N	297.398	2.622	0	50	CFAA	
FC(F)(F)[C@@H]1CCC[C@@H](N[C@@H]2CCc3[nH]ncc3C2)C1	225464027	HNPUGYICPKCVMH-IJLUTSLNSA-N	287.329	2.978	0	50	CFAA	
c1cc(CN2CCO[C@@H](C3CC3)C2)c2cccnc2c1	639061091	MNIKEWMWARQAEF-QGZVFWFLSA-N	268.360	2.846	0	50	CFAA	
CCOC[C@@H](C)OC(=O)c1cccc2ncccc12	190680766	URGNVNNAUSHUDB-LLVKDONJSA-N	259.305	2.817	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)C2(C(F)F)CCCC2)cc1	565267019	VKHZIUBQPUJASO-UHFFFAOYSA-N	296.317	2.810	0	50	CFAA	
CSCc1cccc(CNC(=O)NC2CC2)c1	195572203	YCUIXOSFCAQPLO-UHFFFAOYSA-N	250.367	2.511	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2C[C@H]2C1)N1CC[C@H](c2cccnc2)C1	573610189	HSUUKZKQYCJJJQ-VDERGJSUSA-N	270.376	2.834	0	50	CFAA	
ClC(Cl)=CCN1CCC(OC[C@@H]2CCOC2)CC1	585094341	MFYBMTIMYUVQJZ-LLVKDONJSA-N	294.222	2.823	0	50	CFAA	
Cc1nccc(NCc2nc3c(C)cccc3o2)n1	1529161571	LLIAJKBBNIKJJT-UHFFFAOYSA-N	254.293	2.847	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@H](O)CO[C@@H]2CCC[C@@H]2C)C1	102914676	YNHPVKYUSWWEAF-XFIYOXNOSA-N	269.429	2.530	0	50	CFAA	
Cc1noc(C)c1C(=O)N1CCO[C@H](C(C)(C)C)CC1	1615614472	GWSSQOMYRDWSHV-LBPRGKRZSA-N	280.368	2.569	0	50	CFAA	
CCCc1nc(-c2ccc(OC)c(Br)n2)no1	1616035169	SZTAPSWHJINIFD-UHFFFAOYSA-N	298.140	2.855	0	50	CFAA	
O=C(O)c1cnn(-c2ccccc2F)c1C(F)(F)F	15442901	BXPLWIZOBIKMDO-UHFFFAOYSA-N	274.173	2.728	0	50	CFAA	
O=C(C1=CCCC1)N1CC[C@@]2(CCCN(CC3CC3)C2)C1	12597307	UMJISUVBADSPCL-GOSISDBHSA-N	288.435	2.821	0	50	CFAA	
CC1(C)C[C@@H](CN2CC[C@@](O)(c3ccccc3)C2)CCO1	19952744	YXUVAYFFOOZIPC-YJBOKZPZSA-N	289.419	2.785	0	50	CFAA	
COc1ccc(-c2noc(-c3nc(C(C)C)no3)n2)cc1	169759375	JEGOPNBCQKPNRD-UHFFFAOYSA-N	286.291	2.919	0	50	CFAA	
Nc1c(F)cc(Br)cc1Br	152961	YJLXEKFYZIBUPJ-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	in-vitro
COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1	14505469	AQMBVNGTZRFEPF-UHFFFAOYSA-N	288.299	2.628	0	50	CFAA	
CC(C)=CCN1CCO[C@H](C)[C@H]1c1nc(C2CC2)no1	344854835	MLMBVXRWCWVKOX-YPMHNXCESA-N	277.368	2.675	0	50	CFAA	
Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	14814929	GMVYLXBMPRDZDR-AWEZNQCLSA-N	286.283	2.818	0	50	CFAA	biogenic,in-vivo
O=C(NCC1(c2ccc(F)cc2Cl)CC1)[C@@H]1CCOC1	156637443	VNLOTCMIDSNHIJ-SNVBAGLBSA-N	297.757	2.663	0	50	CFAA	
CC[C@H](c1ccncc1)N(C)C(=O)c1n[nH]c(C)c1C	265664739	DDXILIDQFNQTHC-CYBMUJFWSA-N	272.352	2.645	0	50	CFAA	
CC(C)c1nccnc1NC(=O)[C@@H]1Cc2ccccc2O1	906436980	GTWGXBGPQSITFN-ZDUSSCGKSA-N	283.331	2.542	0	50	CFAA	
CCc1ccc(NC(=O)NC2([C@@H]3CCCCO3)CC2)nc1	932428874	ZYRIHWGYFCVPSQ-ZDUSSCGKSA-N	289.379	2.867	0	50	CFAA	
CC(C)(C)c1ccccc1OC[C@@H](O)CN1CCCC1	445452	YLENMCCPLWMSNC-AWEZNQCLSA-N	277.408	2.820	0	50	CFAA	
COc1ccc(CN2CCC(N3CCCC3)CC2)cc1	4745787	YNXTWFOFULRZKP-UHFFFAOYSA-N	274.408	2.755	0	50	CFAA	
CCc1ccc(NC(=O)N2CC[C@@H](C(=O)O)C2)cc1Cl	263052649	NNSKIKKHAGJZFJ-SNVBAGLBSA-N	296.754	2.841	0	50	CFAA	
CCC1(CC)CCCN(C(=O)C[C@H]2CO[C@@H](CN)C2)CC1	2325780269	UENSRCGEXXDHAF-LSDHHAIUSA-N	296.455	2.559	0	50	CFAA	
FC(F)(F)c1ccccc1-n1cc(-c2cc[nH]n2)nn1	2325825805	CNOOXZBVHBIHPO-UHFFFAOYSA-N	279.225	2.676	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@H]12)NC[C@H]1CC2CC1C2	2325842548	AJONVXMYMCRLNO-WUNWODOYSA-N	262.397	2.768	0	50	CFAA	
Cn1ccn(Cc2ccc(-c3ccsc3)cc2)c1=O	2325863254	BNIBMGRBBQTXBO-UHFFFAOYSA-N	270.357	2.964	0	50	CFAA	
O=C(NCc1ccccc1)c1cc2ccccc2oc1=O	130283	BEUWFLKNYNXOJA-UHFFFAOYSA-N	279.295	2.723	0	50	CFAA	in-vivo
COc1ccc(OCCn2c(N)nc3ccccc32)cc1	274945	SWTGVGMUAVYHSO-UHFFFAOYSA-N	283.331	2.706	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1	1392844	NSNZZTVUYQKEMX-UHFFFAOYSA-N	272.329	2.582	0	50	CFAA	
CCCOC(=O)c1cccc(NC(=O)c2ccncc2)c1	1771298	WDULQNQCORLXGX-UHFFFAOYSA-N	284.315	2.901	0	50	CFAA	
OCc1nc2ccccc2n1CCCOc1ccccc1	2384491	GDGAVKMCOIIVSN-UHFFFAOYSA-N	282.343	2.998	0	50	CFAA	
O=C(NCc1ccccc1)C(=O)Nc1ccccc1Cl	2860380	UDLORWBWKUVQJW-UHFFFAOYSA-N	288.734	2.595	0	50	CFAA	
O=C(c1ccc(Cl)cc1)c1cnc2ncccn12	4248579	QONAVQIYUSXPRK-UHFFFAOYSA-N	257.680	2.614	0	50	CFAA	
CCNS(=O)(=O)c1cc(Cl)c(Cl)cc1C	6742730	XCBOSQGVQYNANM-UHFFFAOYSA-N	268.165	2.600	0	50	CFAA	
CCOc1cc(S(=O)(=O)N[C@@H](C)CC)ccc1Cl	6743388	PXPIQHCFCQNVTQ-VIFPVBQESA-N	291.800	2.816	0	50	CFAA	
Cc1cccc(CNC[C@@](C)(O)c2ccccc2)c1	52097870	OVUYBQXRTXXBCH-QGZVFWFLSA-N	255.361	2.992	0	50	CFAA	
CCN(Cc1ccc(F)c(F)c1)Cc1noc(C)n1	52131589	GPXCMZBRWIZETJ-UHFFFAOYSA-N	267.279	2.678	0	50	CFAA	
CCCCOCC(=O)Nc1ccnn1[C@H](C)CC	55401791	MSKZRVHICQUDDC-LLVKDONJSA-N	253.346	2.609	0	50	CFAA	
Cc1nnc(N2CCC[C@H](CC(F)(F)F)C2)nc1C	420629956	PKSDJVPJCPLOCE-SNVBAGLBSA-N	274.290	2.657	0	50	CFAA	
CC(=O)Nc1ccc(N2Cc3ccccc3C2=O)cc1	67631106	MOHHJBLEAINKLQ-UHFFFAOYSA-N	266.300	2.805	0	50	CFAA	
CC[C@@H](C)Oc1ccc(CNCCNC(C)=O)cc1Cl	55211352	AZGDLHYGGGVKRS-LLVKDONJSA-N	298.814	2.743	0	50	CFAA	
Cc1[nH]c2c([C@@H]3NCCc4[nH]cnc43)cccc2c1C	67756276	LSERCHCARXYWQF-HNNXBMFYSA-N	266.348	2.743	0	50	CFAA	
CCc1ccc2oc(=O)cc(CN3CC[C@@H](F)C3)c2c1	65397578	NXIZTFPXWNRYBJ-CYBMUJFWSA-N	275.323	2.899	0	50	CFAA	
Cc1ccc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)cc1	26466127	MYKRYSMTCKSEOB-FLIBITNWSA-N	291.328	2.506	0	50	CFAA	
ClC1=CC[C@H]2CN(CCN3CCCC3)C[C@H]2C1	22045125	QLOKZGCVMSPXQI-QWHCGFSZSA-N	254.805	2.547	0	50	CFAA	
Cc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)s1	120209116	RYAUQPBMASXPTL-UHFFFAOYSA-N	283.356	2.724	0	50	CFAA	
CCc1ccc(CNCc2ccc(C)n(C)c2=O)cc1	253419554	PESKHWMNZBRITL-UHFFFAOYSA-N	270.376	2.546	0	50	CFAA	
COC(=O)c1sc(C(=O)OC)c(Cl)c1Cl	33748	KHQCGLUGIITHDH-UHFFFAOYSA-N	269.105	2.628	0	50	CFAA	
S=C(NCCC1=CCCCC1)NC[C@H]1CCCO1	609602	VUVJBNFMZLQTBE-CYBMUJFWSA-N	268.426	2.520	0	50	CFAA	
C[C@H](Sc1ncc[nH]1)C(=O)N[C@H](C)c1ccccc1	172932434	VDPPRHSNAVJGPQ-MNOVXSKESA-N	275.377	2.768	0	50	CFAA	
CO[C@H](C)c1n[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1	65534070	WJFZRZYBXYXDSQ-ZCFIWIBFSA-N	288.134	2.575	0	50	CFAA	
CCN(C(=O)c1sc(CC2CC2)nc1C)[C@@H]1CCOC1	361206802	ZRJWQTRSTGKVMX-GFCCVEGCSA-N	294.420	2.655	0	50	CFAA	
CCc1nc(CCN[C@@H]2CCCSC2)cs1	128255279	XYOOHJVSJYQIPA-SNVBAGLBSA-N	256.440	2.733	0	50	CFAA	
Cc1nc2cc(CC[C@H]3CCS(=O)(=O)C3)ccc2s1	77285881	KUVIMHWXGVIGSQ-LBPRGKRZSA-N	295.429	2.972	0	50	CFAA	
CC(C)NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C	125730039	OOSYBHPKLURJSF-NWDGAFQWSA-N	286.416	2.745	0	50	CFAA	
CC(=O)O[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1	210132589	HONUIJYJMHZWAO-LSDHHAIUSA-N	291.347	2.787	0	50	CFAA	
Cc1cc(N2CCN(Cc3ccc(C)o3)CC2)cc(C)n1	72423820	RQEVIWZZJRJXRN-UHFFFAOYSA-N	285.391	2.922	0	50	CFAA	
CCn1c(NCc2cnn(C)c2)nc2cc(F)ccc21	128909012	UWPZYLRKYIDKQP-UHFFFAOYSA-N	273.315	2.541	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C[C@@H]1C	174992229	ZBTRGXQGGBWBJX-NSHDSACASA-N	283.375	2.542	0	50	CFAA	
CSCc1cc(C(=O)N2CCCC[C@H]2CN)ccc1F	131013864	VDRZQZXNUAXKBV-ZDUSSCGKSA-N	296.411	2.642	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cn1)C1Cc2ccccc2C1	71767760	QMCCYZBGFRSYKQ-UHFFFAOYSA-N	286.762	2.974	0	50	CFAA	
CCOC(=O)CCc1ccc(NC(=O)OCC)cc1	45222044	VKPARTXAECEKFG-UHFFFAOYSA-N	265.309	2.751	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1cc(N(C)C)ncn1	426488467	RMPQUKRFLJSHEW-UHFFFAOYSA-N	273.336	2.535	0	50	CFAA	
CCCCNC(=O)c1ccc(-c2c(C)n[nH]c2C)o1	426697248	AHGGBNIKGAFFAD-UHFFFAOYSA-N	261.325	2.816	0	50	CFAA	
CC(C)c1nccn1[C@@H](C)C(=O)NC1Cc2ccccc2C1	95363921	DSGXPFPINUAFKE-ZDUSSCGKSA-N	297.402	2.851	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2ccnc(N)c2)CC1	143123960	WCIYSAZINJSFES-UHFFFAOYSA-N	277.368	2.778	0	50	CFAA	
C[C@@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@]1(C)O	91876776	JXNIFKPLROEXBA-ABAIWWIYSA-N	293.794	2.601	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)CC(C)(C)C1	239412510	SUMAGSKXLZKFKL-XJFOESAGSA-N	293.407	2.984	0	50	CFAA	
CCSCCC(=O)NCCCc1nc(C)c(C)s1	243902145	BGYNXPIHEGTMRX-UHFFFAOYSA-N	286.466	2.952	0	50	CFAA	
CC(C)c1cccc(NC(=O)c2cn3c(n2)COCC3)c1	623476255	UOEZSQINFKDKHQ-UHFFFAOYSA-N	285.347	2.789	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(C(=O)O)co1)c1cccs1	183330747	RLSAQYARTWARFP-SECBINFHSA-N	279.317	2.920	0	50	CFAA	
CCOC(=O)c1cc(C)n2ncc(-c3ccccc3)c2n1	252489794	KAOXPXYHXRABBY-UHFFFAOYSA-N	281.315	2.881	0	50	CFAA	
COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl	571637	SLFAPUFKQIQCLJ-UHFFFAOYSA-N	289.784	2.570	0	50	CFAA	
C[C@H](CC(F)(F)F)NCc1ccc2nc[nH]c2c1	546627170	JZSWSEMDESORLD-MRVPVSSYSA-N	257.259	2.993	0	50	CFAA	
NC(=O)CCN[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21	629608063	TXTZMMGSDXIXHJ-CYBMUJFWSA-N	291.782	2.664	0	50	CFAA	
Cn1nccc1-c1cccc(C[C@H]2CCCCN2)c1	629697031	RSFREHIHOLWYLX-OAHLLOKOSA-N	255.365	2.772	0	50	CFAA	
Cc1ccc(-c2nccn2CCc2cnc[nH]2)s1	1940195889	UGEJFUKCSSJQNF-UHFFFAOYSA-N	258.350	2.886	0	50	CFAA	
COC(=O)c1cccc(-c2ccc(C(C)=O)cn2)c1	390822271	RDBPIYSVNWUDPI-UHFFFAOYSA-N	255.273	2.738	0	50	CFAA	
CC(C)c1noc([C@@H](C)NC(=O)C(C)(C)n2cccc2)n1	822284993	CKAPKZHINVDJED-LLVKDONJSA-N	290.367	2.607	0	50	CFAA	
O=C(NCCCC[C@H]1CCCO1)c1ccc(Cl)cn1	670438179	PWCWANKDHFEHNM-LBPRGKRZSA-N	282.771	2.814	0	50	CFAA	
O=C(N[C@@H]1CCCc2sccc21)c1ncncc1Cl	186180350	OXDKCHZOWDKJNH-SNVBAGLBSA-N	293.779	2.999	0	50	CFAA	
CCc1onc(C)c1NC(=O)[C@H]1CCCO[C@H]1CC	408474735	NSUXAZVZYWZRBZ-QWRGUYRKSA-N	266.341	2.689	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(Cc2ccc(OC)cc2)CC1	191415159	GRJPFAMCSQTONU-MRXNPFEDSA-N	291.391	2.813	0	50	CFAA	
CC[C@H]1CCCN(c2nc(OC)cc(OC)n2)CC1	561228144	LQYGMXKEXKMTKG-NSHDSACASA-N	265.357	2.510	0	50	CFAA	
COc1cccc2c1CCC[C@@H]2N[C@H](CCO)CSC	194899136	SFGJFOLMASOFCV-DOMZBBRYSA-N	295.448	2.776	0	50	CFAA	
CO[C@]1(CO)CCCN(C/C(C)=C/c2ccccc2)C1	668495972	FCFKSFWKWAIGNV-GSPCDJLXSA-N	275.392	2.563	0	50	CFAA	
CN(C)c1nnc(SCc2cnc(C3CC3)o2)s1	585133021	NOSXMZZDIFENDL-UHFFFAOYSA-N	282.394	2.762	0	50	CFAA	
C[C@@H]1C[C@H](NCc2cc3ccccc3n2C)CCN1C	585118627	WCFJVJDFJXUAKJ-UKRRQHHQSA-N	271.408	2.751	0	50	CFAA	
CCN(C(=O)N1CCc2ccccc21)[C@H]1CCCNCC1	585137374	VPNMARQEGZCXMP-HNNXBMFYSA-N	287.407	2.633	0	50	CFAA	
COc1cc(NCc2cc[nH]n2)ccc1Br	118906454	WXGOWEKMVHVASX-UHFFFAOYSA-N	282.141	2.793	0	50	CFAA	
COC(=O)c1cc(Br)c(Cl)cc1O	15021681	DXRMNHFJAWRYHS-UHFFFAOYSA-N	265.490	2.595	0	50	CFAA	in-vitro
Cc1cnc(O)c(CNC(=O)NCc2c(C)cccc2C)c1	1615614751	KUHKTOFJHKXIHS-UHFFFAOYSA-N	299.374	2.712	0	50	CFAA	
CCC1(c2nc(C(C)(C)S(C)(=O)=O)no2)CCCC1	1616036699	SNKFGBBWNWHVEV-UHFFFAOYSA-N	286.397	2.571	0	50	CFAA	
C[C@@H]1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1	5687066	BFMZVAGSDKNEJI-ZCFIWIBFSA-N	266.391	2.782	0	50	CFAA	
Cc1c(-c2nnc(-c3ccco3)o2)nnn1-c1ccccc1	12274303	VVZICGWYSWFPAC-UHFFFAOYSA-N	293.286	2.886	0	50	CFAA	
CCc1cnc(CNC(=O)C[C@H]2CCCC[C@@H]2C)[nH]1	1645349360	BHZFOIJPVDMMDC-NWDGAFQWSA-N	263.385	2.805	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O	13152696	WHFZICHQZCSDRE-BETUJISGSA-N	285.343	2.931	0	50	CFAA	
CCN1CCC(NC(=O)c2csc(C)c2C)CC1	16602892	IMQDONRSKMSYLB-UHFFFAOYSA-N	266.410	2.579	0	50	CFAA	
Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21	19707717	JMTJJCUAYVXGER-UHFFFAOYSA-N	299.761	2.996	0	50	CFAA	
C[C@H]1CN(c2ncnc3ccsc23)C[C@]1(O)C1CCC1	212539986	OMJYMVXNKYSELR-ZUZCIYMTSA-N	289.404	2.679	0	50	CFAA	
Cc1ncsc1CNC(=O)[C@H]1CCc2ccccc21	336490850	LAMMGMTUEVQLOA-ZDUSSCGKSA-N	272.373	2.798	0	50	CFAA	
COC(C)(C)[C@H](C)NC(=O)Cc1cc(F)c(C)cc1F	928598441	BOSMPUSRVHIFLN-JTQLQIEISA-N	285.334	2.745	0	50	CFAA	
O=C(O)C[C@@H]1CCCN(Cc2ccncc2Cl)CC1	299742730	ITEHNFBGDONSIH-LLVKDONJSA-N	282.771	2.812	0	50	CFAA	
CCCN(CCC)C(=O)[C@@H]1CC(=O)OC12CCCCC2	4110857	YHFBJLQRSOSUBY-ZDUSSCGKSA-N	281.396	2.901	0	50	CFAA	
N[C@H]1CCCc2ccc(-c3nc(Cc4ccno4)no3)cc21	2325799056	PZACCZCCEXILCG-AWEZNQCLSA-N	296.330	2.652	0	50	CFAA	
O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)N[C@H]1C2C[C@@H]3C1[C@@H]3C2	2325842580	BDKWMYXUWSQOLP-LXINJBNMSA-N	274.408	2.766	0	50	CFAA	
O=C1CCCCCN1C(=O)c1ccc(Cl)cc1	87482	UPUJOKRFIZDQGH-UHFFFAOYSA-N	251.713	2.883	0	50	CFAA	
COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1	123860	FWDOQXWBHGKWRK-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
COC(=O)C1=C(C)N(c2ccc(C)c(Cl)c2)C(=O)C1	186924	GBIPSEFHULMHBM-UHFFFAOYSA-N	279.723	2.832	0	50	CFAA	
COc1cc(C=O)ccc1OC(=O)c1ccc(F)cc1	242203	FFZDAPSMYHGRBQ-UHFFFAOYSA-N	274.247	2.866	0	50	CFAA	
O=C(Nc1ncccc1Cl)[C@@H]1COc2ccccc2O1	375775	GKIDOQNVPKGBJM-LBPRGKRZSA-N	290.706	2.514	0	50	CFAA	
CCCc1ncc([C@H](O)c2ccc(OCC)cc2)n1C	447879	YFYZCSRTTRAXHE-MRXNPFEDSA-N	274.364	2.853	0	50	CFAA	
CCOC(=O)COc1ccc2c(CC)cc(=O)oc2c1C	455036	KBNQZXXJYCHYPL-UHFFFAOYSA-N	290.315	2.606	0	50	CFAA	
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1	1532162	UFHLMYOGRXOCSL-UHFFFAOYSA-N	290.406	2.581	0	50	CFAA	endogenous,in-man
CCOC(=O)CCCC(=O)c1ccc(OC)c(OC)c1	1686640	JGSWJILZJRDXFJ-UHFFFAOYSA-N	280.320	2.620	0	50	CFAA	
Cc1ccc(NC(=S)N2CCCC[C@@H]2CO)cc1C	2434158	CVFNOHMLDRZWSE-CQSZACIVSA-N	278.421	2.847	0	50	CFAA	
O=C1C[C@H](c2ccsc2)c2cc3c(cc2N1)OCCO3	4488816	VNMFLSUEYXEXKE-SNVBAGLBSA-N	287.340	2.993	0	50	CFAA	
COc1ccc(OC)c(C[C@@H]2C(=O)Nc3ccccc32)c1	6483994	IIDBFBPTLJSWAN-AWEZNQCLSA-N	283.327	2.982	0	50	CFAA	biogenic
CCOC(=O)c1c(C)nsc1NC(=O)c1ccccc1	6698945	FXQNFMCRTZNDFN-UHFFFAOYSA-N	290.344	2.881	0	50	CFAA	
O=C(CC1C(=O)CCCC1=O)c1ccc(Cl)cc1	100064857	WMRJNLDQSOKKEP-UHFFFAOYSA-N	264.708	2.851	0	50	CFAA	
O=C1CCCN1CC[C@@H]1CCCCN1CCC(F)(F)F	67921723	CJLVKXKJXOZBFJ-LBPRGKRZSA-N	292.345	2.806	0	50	CFAA	
c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1	29045411	HUYUPQNBDBTPQQ-UHFFFAOYSA-N	293.374	2.560	0	50	CFAA	
CCCN1CCC[C@H]1c1nc(-c2ccccn2)no1	350489767	TYOLUQGTLNLSAL-LBPRGKRZSA-N	258.325	2.679	0	50	CFAA	
COc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)cc1C	41095219	PIONWVIWPJLKSX-FZMZJTMJSA-N	297.420	2.861	0	50	CFAA	
C[C@@H]1CCN(C(=O)/C=C/c2cnn(C)c2)[C@@H]2CCCC[C@@H]12	229732285	BUZGAECORVUZTM-DOWQCCFLSA-N	287.407	2.861	0	50	CFAA	
FC(F)(F)c1cc(CCc2cc(C(F)(F)F)[nH]n2)n[nH]1	34751764	YMHSXCISNAUEEZ-UHFFFAOYSA-N	298.190	2.956	0	50	CFAA	
Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1	32577711	XAFFYDSYNQILAD-UHFFFAOYSA-N	263.304	2.591	0	50	CFAA	
CCO[C@H](C)C(=O)NOCc1ccc(C(F)(F)F)cc1	155805926	OZVFZAJJEZDZBA-SECBINFHSA-N	291.269	2.678	0	50	CFAA	
COc1ccccc1[C@@H]1CCCN1c1nnc(C)o1	367730251	SFUJHOQHHPDOJG-LBPRGKRZSA-N	259.309	2.728	0	50	CFAA	
COc1ccc(/C=C/CN(C)C[C@@H]2CCCN2C)cc1	215069968	ICZQKKDLJMANNP-NBUZRDOWSA-N	274.408	2.734	0	50	CFAA	
O=C(c1ccc2cc[nH]c2c1)N1CCO[C@H](C(F)(F)F)C1	72143938	ITAWWZLWYDOIPI-LBPRGKRZSA-N	298.264	2.571	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)CCc2cnc[nH]2)CC12CCCC2	457151639	WGPPFGUZEZTBFN-HNNXBMFYSA-N	275.396	2.770	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCC[C@](C)(O)CC1	215917193	OEGFGWLRVIVWCT-HNNXBMFYSA-N	285.334	2.710	0	50	CFAA	
c1ccc(-c2cc(N3CCC3)n3nccc3n2)cc1	72478016	YDRHCVOHPVAXSX-UHFFFAOYSA-N	250.305	2.606	0	50	CFAA	
CC(=O)Nc1cccc(Nc2nc(N)c3ccccc3n2)c1	41146341	KIFXOXQPQOTKRG-UHFFFAOYSA-N	293.330	2.914	0	50	CFAA	
CC(=O)c1cccc(-c2nc(C)c(C)cc2C(N)=O)c1	426503312	ODKZQPDNDQYDAZ-UHFFFAOYSA-N	268.316	2.667	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(C[C@@H]2CC=CCC2)C1	229475782	VZOFCGUVUCUHGV-HZPDHXFCSA-N	278.440	2.923	0	50	CFAA	
O=C(O)C[C@H]1CCCCN1C(=O)c1cccc2cccnc12	220340524	GQLTVLKLDRXSLW-CYBMUJFWSA-N	298.342	2.704	0	50	CFAA	
COc1cc(NC(=O)NCCCOC(C)C)ccc1F	95521788	VAYJBNVZBFSYQA-UHFFFAOYSA-N	284.331	2.771	0	50	CFAA	
Cc1cccc(CN2CC[C@@](O)(C3CCC3)[C@H](C)C2)n1	91270199	MYEWLLMKEPYSMG-DYVFJYSZSA-N	274.408	2.763	0	50	CFAA	
CCOc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1OC	96142067	PLAPVBDDNZXOAG-LLVKDONJSA-N	290.319	2.648	0	50	CFAA	
CN1CCC[C@@H]1CN1CCC(OCc2ccccc2)CC1	244840258	UJYJTDBDMDXKLZ-QGZVFWFLSA-N	288.435	2.762	0	50	CFAA	
COC[C@@H](c1ccccn1)N(C)CCOc1ccccc1	244795174	RAYYYCDOZJCSPD-KRWDZBQOSA-N	286.375	2.780	0	50	CFAA	
CCn1cc([C@@H](C)NC(=O)c2cc3c(s2)CCC3)cn1	297191438	OPDAWWHUFPAFKS-SNVBAGLBSA-N	289.404	2.944	0	50	CFAA	
CN(CC1CCC1)C(=O)NCCCc1ccc(O)cc1	345245881	FIWMXBGXBUDEMA-UHFFFAOYSA-N	276.380	2.766	0	50	CFAA	
CC(C)[C@@H]1C2=CNNC2=Nc2c1c(=O)oc1ccccc21	604419363	XYZPDUANBTVOIG-GFCCVEGCSA-N	281.315	2.568	0	50	CFAA	
Cc1cccc([C@@H](C)NC(=O)c2c(C3CC3)n[nH]c2C)n1	534649356	MVFGQZJQRXMWGE-SNVBAGLBSA-N	284.363	2.790	0	50	CFAA	
Cc1cnn([C@H](C)CNc2cnc3ccccc3n2)c1	534642252	ZNEBYVTVABANLY-GFCCVEGCSA-N	267.336	2.808	0	50	CFAA	
C[C@H](Oc1ccc(-c2ccnn2C)cc1Cl)C(=O)O	534576684	RNSYFBVWUYYXDN-QMMMGPOBSA-N	280.711	2.592	0	50	CFAA	
Cc1nnc(CN2CCc3c([nH]c4ccccc34)C2)s1	299801536	YKBPRPUKVNTXIJ-UHFFFAOYSA-N	284.388	2.886	0	50	CFAA	
CC[C@H](NC(=O)Nc1ccc(Cl)nc1)c1cnn(C)c1	299756921	IQNNCVRQSFAZKW-NSHDSACASA-N	293.758	2.741	0	50	CFAA	
COc1ccc(C(=O)N(C)CCC2(O)CCCC2)c(C)c1	584890581	GTMRXMBVKWYMLW-UHFFFAOYSA-N	291.391	2.771	0	50	CFAA	
Cc1cc(C(=O)NCc2ccccc2C(C)C)c(O)nn1	1875293457	REBNZCCFADNVOZ-UHFFFAOYSA-N	285.347	2.544	0	50	CFAA	
C[C@H]1CCCC[C@@H]1CC(=O)NCc1cnc2n1CCC2	1363394672	DKHFFYCASSSMAL-QWHCGFSZSA-N	275.396	2.662	0	50	CFAA	
Cn1cnc(C(=O)Nc2ccccc2N2C[C@H]3CC[C@H]2C3)c1	279121960	AHEMXMURFAAUEU-STQMWFEESA-N	296.374	2.661	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)[C@@H]2CC2(C)C)cc(O)n1	408358789	QNOQPCBDQHOSTC-GFCCVEGCSA-N	262.353	2.781	0	50	CFAA	
COc1ccc(NC(=O)Nc2cc(C(C)C)n[nH]2)c(C)n1	192280680	WHRQDGXDWFSXGH-UHFFFAOYSA-N	289.339	2.889	0	50	CFAA	
CCc1ccc2occ(C(=O)NC3(C(C)=O)CC3)c2c1	585088190	OFZRJLMDNWYXPZ-UHFFFAOYSA-N	271.316	2.847	0	50	CFAA	
Cc1ocnc1C(=O)N1CCO[C@H](c2ccccc2)CC1	1615615586	PGXJQJCKESWLRU-AWEZNQCLSA-N	286.331	2.587	0	50	CFAA	
Cc1cccc([C@H](O)CNC2CCCC(O)CCC2)c1	1616035082	QMDJXHLLFCZHPQ-OFLPRAFFSA-N	277.408	2.702	0	50	CFAA	
CCc1ccc(CN2CCCC[C@H]2CCC(=O)O)nc1	215019656	JQAKKRHAZFYRGZ-HNNXBMFYSA-N	276.380	2.863	0	50	CFAA	
Cc1nc(CN(C)CC[C@H](O)c2ccccc2)co1	215823165	JRRNKVGIBVLOCA-HNNXBMFYSA-N	260.337	2.539	0	50	CFAA	
COc1ccc(CN(C)CCc2scnc2C)cn1	216395139	FNOHGERDYHXPOP-UHFFFAOYSA-N	277.393	2.530	0	50	CFAA	
C[C@H](Nc1nnc(CN(C)C)o1)c1ccc(Cl)cc1	1772701045	IYQUPKTWNQSZJK-VIFPVBQESA-N	280.759	2.958	0	50	CFAA	
O=C(c1ccc(F)cc1)N1CCC[C@@]2(CCc3c[nH]nc32)C1	1775983907	VHDQJPFTQUOVNB-QGZVFWFLSA-N	299.349	2.669	0	50	CFAA	
O=C(C1CC1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1	12712239	ZJGHZNMBOPSOKE-LBPRGKRZSA-N	280.318	2.778	0	50	CFAA	
COc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1	5388784	DCWBECUIKSYRPT-UHFFFAOYSA-N	292.338	2.967	0	50	CFAA	
CC(=O)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1	5480911	QHWZFPYFIMNRFJ-YESZJQIVSA-N	273.376	2.901	0	50	CFAA	biogenic
O=C(Nc1ccc2[nH]ncc2c1)c1ccc(F)cc1	13323295	ZGYVMOOEGIMTQC-UHFFFAOYSA-N	255.252	2.954	0	50	CFAA	
O=C(COc1cccc(C(F)(F)F)c1)n1cccn1	13323908	UAXAXHKPWNQAGF-UHFFFAOYSA-N	270.210	2.621	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(C(=O)N[C@H](C)CC)cc1	13895305	KDJOPFIQTZLENI-TXEJJXNPSA-N	276.380	2.743	0	50	CFAA	
Cc1ccc(CS(=O)(=O)NCc2ccccc2)cc1	16576982	PYOIQIHWIIPXDK-UHFFFAOYSA-N	275.373	2.615	0	50	CFAA	
Cc1ccc(N2CCN(Cc3cccnc3)CC2)cc1	16662660	OUGCQCOEKJMKCI-UHFFFAOYSA-N	267.376	2.712	0	50	CFAA	
Cc1ccc(C(N)=O)cc1NC(=O)c1ccnc(C2CC2)c1	341129885	VFYQKMRHQYQUKQ-UHFFFAOYSA-N	295.342	2.619	0	50	CFAA	
Cc1cccn2cc(CN[C@@H]3CCCSC3)nc12	183609521	RIJHMYMEKDHFAT-GFCCVEGCSA-N	261.394	2.628	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NC[C@@H](O)CC(F)(F)F	307946663	KUZSPRQCDYDUIP-LPEHRKFASA-N	271.348	2.564	0	50	CFAA	
C[C@H](C(=O)NCc1ccc2nc[nH]c2c1)C1CCC1	615794335	LGMFJJSYBGVVKQ-JTQLQIEISA-N	257.337	2.615	0	50	CFAA	
Cc1nc2c(C(=O)N[C@@H](C)C3=CCCCC3)ccnc2n1C	2100480935	VDGMGCMPADKIQE-NSHDSACASA-N	298.390	2.895	0	50	CFAA	
Cc1cc(OCc2csc(-c3ncccn3)n2)nnc1C	2325722907	LSIAIAJZEHARNH-UHFFFAOYSA-N	299.359	2.586	0	50	CFAA	
O=C(O)c1ccnc(/C=C/c2cn3c(n2)CCCCC3)c1	2325787826	ZBVYEFITPCAVFG-AATRIKPKSA-N	283.331	2.873	0	50	CFAA	
O=C(O)/C(=C/c1cccs1)NC(=O)c1ccccc1	5046145	YSANICPPZVEPLP-XFXZXTDPSA-N	273.313	2.604	0	50	CFAA	
CCOC(=O)CSc1nc(C)c2ccc(C)cc2n1	69413	LCSIWVNMZNMUFI-UHFFFAOYSA-N	276.361	2.902	0	50	CFAA	
c1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1	154490	IRYVSWYPAKNUCY-UHFFFAOYSA-N	293.355	2.698	0	50	CFAA	
O=C(c1ccccc1)[C@@]1(c2ccccc2)COCO1	188396	DQLNLWIMTCFCJO-INIZCTEOSA-N	254.285	2.769	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1	227137	WNYBCUADIZATQS-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
COc1cc(CN2CCCCC2)cc(OC)c1OC	278973	RNYSKGHCNNNSLC-UHFFFAOYSA-N	265.353	2.698	0	50	CFAA	
CC1(C)C[C@H]1c1nnc2n1Cc1ccccc1CC2	2356139896	LRUGKWVCOCQXEB-ZDUSSCGKSA-N	253.349	2.939	0	50	CFAA	
CCCCNS(=O)(=O)c1c(C)c(C)cc(C)c1C	2882872	VBZWMAXHMMAQBH-UHFFFAOYSA-N	269.410	2.999	0	50	CFAA	
CCCOc1cccc(C(=O)NCc2cccnc2)c1	2995185	AYTFONCQUWKZDT-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
COc1cc2c(cc1-c1cc(NC(C)C)ncn1)OCO2	2356165573	JSRGPFRFCNLERV-UHFFFAOYSA-N	287.319	2.701	0	50	CFAA	
CC(C)(C)c1ccc(CCN2CCC[C@H](C(N)=O)C2)cc1	225637239	QQWZLFKLVOFRJV-HNNXBMFYSA-N	288.435	2.724	0	50	CFAA	
COc1ccccc1NC(=O)c1ncn(-c2ccccc2)n1	4855825	PUZNHODROJMGJF-UHFFFAOYSA-N	294.314	2.528	0	50	CFAA	
O=C(O)CCCN1CCC(Oc2ccc(F)cc2)CC1	116402614	AVYKFZKCHQLZSH-UHFFFAOYSA-N	281.327	2.534	0	50	CFAA	
Cc1occc1C(=O)N(Cc1ccccc1)C[C@@H](C)CO	55392866	USBRDOOLJHLJLH-CYBMUJFWSA-N	287.359	2.859	0	50	CFAA	
CCc1noc([C@H](C)N(C)C[C@H](C)c2nccs2)n1	248439983	CVVQEXNSYFXLAC-UWVGGRQHSA-N	280.397	2.885	0	50	CFAA	
C[C@@H](Cc1cn(CCCn2ccnc2)nn1)c1ccccc1	67542236	SNNBYKVVYVUFSD-HNNXBMFYSA-N	295.390	2.911	0	50	CFAA	
OCc1ccccc1-c1nc(-c2ccccc2)no1	67786829	OLJKQPIZISCAPL-UHFFFAOYSA-N	252.273	2.896	0	50	CFAA	
CC(C)Cc1ncc2c(n1)CN(c1cccc([C@@H](C)O)n1)C2	67605012	AWGBZKGRIQXSHG-GFCCVEGCSA-N	298.390	2.644	0	50	CFAA	
Cc1cc(CNC(=O)Cc2ccc3c(c2)CCCC3)on1	142723510	DQUXCGKANJCFRH-UHFFFAOYSA-N	284.359	2.721	0	50	CFAA	
CCCC[C@@H]1NC(=O)N(C[C@H]2C[C@H]2c2ccccc2)C1=O	252487201	UMHIUFJIYYLHSR-ILXRZTDVSA-N	286.375	2.901	0	50	CFAA	
O=c1cc(-c2ccccc2O)oc2ccc(O)cc12	57654	YCGXYGWBHFKQHY-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vitro
CCc1cc(CN2CCC[C@H](c3[nH]ncc3CC)C2)[nH]n1	67840364	ZIDNLJCUJNLNEQ-ZDUSSCGKSA-N	287.411	2.637	0	50	CFAA	
CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)O	2507643	AJGJINVEYVTDNH-GFCCVEGCSA-N	279.336	2.549	0	50	CFAA	biogenic,in-vitro
C[C@@H](C(=O)Nc1ccc2c(c1)NC(=O)CC2)c1cccnc1	173244705	IARYHDHLOLDHEC-LLVKDONJSA-N	295.342	2.709	0	50	CFAA	
C[C@@H](C1CCN(Cc2ccsc2)CC1)N1CCOCC1	72410882	BGWODXCSHSBXBK-AWEZNQCLSA-N	294.464	2.681	0	50	CFAA	
Cc1[nH]c2ccc(CNC(=O)c3ccc(N)nc3)cc2c1C	71479428	KMYYESWPQGRIMD-UHFFFAOYSA-N	294.358	2.692	0	50	CFAA	
C[C@H](NC(N)=O)c1noc([C@@H]2CC[C@@H]3CCCC[C@H]3C2)n1	253430138	JUXXWMKDJYCJRF-FIQHERPVSA-N	292.383	2.873	0	50	CFAA	
O=C(N[C@]1(C(F)(F)F)CCc2ccccc21)[C@@H]1CCCO1	253425794	FPYXMNQSTRVFDT-GXTWGEPZSA-N	299.292	2.686	0	50	CFAA	
CCN1CCC[C@H]1CNc1nc(C)cc(C2CCC2)n1	71576098	PZKGHTPZPDPTTQ-AWEZNQCLSA-N	274.412	2.949	0	50	CFAA	
CC(C)c1noc(-c2cn(CCc3ccccc3)nn2)n1	72169207	DHFNWQOLIXATHW-UHFFFAOYSA-N	283.335	2.694	0	50	CFAA	
Cc1cccc(/C=C/C(=O)N2CCC[C@H]([C@@H](C)N)C2)c1	156534841	AZQDOYMMIVLFEW-RIEFBQKVSA-N	272.392	2.594	0	50	CFAA	
Cc1ccncc1C(=O)N1CC=C(c2ccccc2)C1	336238524	LBXHZHAYBBGUGB-UHFFFAOYSA-N	264.328	2.929	0	50	CFAA	
c1ccc2c(c1)C[C@@H](CNC1CSCCSC1)CO2	95524487	BPOFICDASSKJIH-LBPRGKRZSA-N	295.473	2.676	0	50	CFAA	
CCc1cccc(OC2CN(C(=O)[C@@H](C)OC(C)C)C2)c1	97805737	ABLJHZXNIFQTQC-CYBMUJFWSA-N	291.391	2.652	0	50	CFAA	
Cc1cc(CN(C)c2nccc(C(C)C)n2)ccn1	95369081	XTWGOHQURVJONQ-UHFFFAOYSA-N	256.353	2.940	0	50	CFAA	
COc1ncccc1-c1cc(N2CCCCC2)ncn1	426395143	HCHUTIBFYOGXAN-UHFFFAOYSA-N	270.336	2.538	0	50	CFAA	
CCOc1c(CN(C)c2ccncn2)cccc1OC	91587097	VIIAMPKVEOIOPN-UHFFFAOYSA-N	273.336	2.520	0	50	CFAA	
C[C@@H](CCCN)NC(=O)c1c[nH]cc1-c1ccc(F)cc1	295201205	KGWDVAYXPQQFKD-NSHDSACASA-N	289.354	2.678	0	50	CFAA	
COCC(C)(C)C(=O)N[C@H](c1ncccc1C)C1CC1	534660455	DTIDNOYBUBALIE-AWEZNQCLSA-N	276.380	2.630	0	50	CFAA	
O=C(c1cccc(O)n1)N(CC1CC1)C1CCCCC1	279307033	AJNDZFVXAOROBL-UHFFFAOYSA-N	274.364	2.972	0	50	CFAA	
C[C@@H](c1nc(C2(c3ccccc3)CC2)n[nH]1)N1CCCC1=O	828264831	IHPBJZXMCXPMBH-LBPRGKRZSA-N	296.374	2.568	0	50	CFAA	
CCCCn1nc(-c2ccco2)nc1[C@H](C)NC(C)=O	822888912	XQWBKKBMPRLZBB-JTQLQIEISA-N	276.340	2.535	0	50	CFAA	
CC1(CNC(=O)c2cccc(-c3cn[nH]c3)c2)CCOCC1	584895998	WUZIRJDYBDBZKU-UHFFFAOYSA-N	299.374	2.623	0	50	CFAA	
C[C@H](O)C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(O)c1	1448904655	ZIVBXTVEELJFDB-CMPLNLGQSA-N	297.782	2.811	0	50	CFAA	
Cc1cccn2cc(Cc3nc(O)c4cscc4n3)nc12	1875339734	VYOLEZOLEPPIKF-UHFFFAOYSA-N	296.355	2.944	0	50	CFAA	
Oc1ccc2cc(-c3cncc4ncnn34)ccc2c1	1875341863	LLYMNKONFJSNJU-UHFFFAOYSA-N	262.272	2.650	0	50	CFAA	
O[C@H]1CC[C@@H](N[C@H](c2ncc[nH]2)C2CCCCC2)CC1	1875273091	OJEBMVVWZZTGGS-ZNMIVQPWSA-N	277.412	2.924	0	50	CFAA	
Cc1cc(NC(=O)N2CCC=C(c3ccco3)C2)on1	1875255600	RLSXSRRULOEBOL-UHFFFAOYSA-N	273.292	2.897	0	50	CFAA	
CN1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1	16580730	PEBCNPAXFBVOQU-UHFFFAOYSA-N	292.448	2.795	0	50	CFAA	
CC(C)(C)OC(=O)c1cc(NC(=O)c2ccccc2)n[nH]1	898097038	DGPVBYQKNCBMQU-UHFFFAOYSA-N	287.319	2.617	0	50	CFAA	
O=C(c1cccnc1-c1ccoc1)N1C[C@@H]2CC[C@H]1C2	74472454	HREIBKSUEYBNRL-YPMHNXCESA-N	268.316	2.966	0	50	CFAA	
O=S(=O)(CCC1CC1)Nc1cccc2cc[nH]c12	548477542	HHKODWQIPQSQKF-UHFFFAOYSA-N	264.350	2.710	0	50	CFAA	
FC(F)(F)C1=CCN(c2cc(N3CCCC3)ncn2)CC1	277747703	JOYCDNMQLLMQSJ-UHFFFAOYSA-N	298.312	2.776	0	50	CFAA	
O=C(Cc1ccc(Cl)s1)N1CC[C@H](N2CCCC2)C1	548898744	WJZHYBOHQZZBSV-NSHDSACASA-N	298.839	2.641	0	50	CFAA	
Cc1ccc([C@H](C)Nc2ncnc3[nH]ncc23)s1	170591683	JSJQJOXODJHRAZ-QMMMGPOBSA-N	259.338	2.896	0	50	CFAA	
CCCc1nc(CN[C@@H]2CCC[C@@]2(C)CO)cs1	170607222	QRUGONRZGVJHGI-OCCSQVGLSA-N	268.426	2.736	0	50	CFAA	
C[C@H](NCc1ccnc(Br)c1)[C@H]1CCCOC1	408518053	SMQIGNWGCCKBTG-JQWIXIFHSA-N	299.212	2.749	0	50	CFAA	
COc1cccc(F)c1NC(=O)c1cc(N(C)C)ccn1	190800566	JFUJLBJPQDEZEB-UHFFFAOYSA-N	289.310	2.548	0	50	CFAA	
CC1(C)CN[C@H]1C(=O)Nc1ccc(-c2nccs2)cc1	644016173	RKAOTMYORXDIHP-LBPRGKRZSA-N	287.388	2.747	0	50	CFAA	
Cn1nccc1C(=O)Nc1ccc(Cc2ccncc2)cc1	195225512	QRGPKNCCCSDHJI-UHFFFAOYSA-N	292.342	2.658	0	50	CFAA	
C[C@@]12C[C@@H](NC(=O)N1CC1CC1)c1cc(F)ccc1O2	1615613408	VQXBURNTKBLEIF-IUODEOHRSA-N	276.311	2.801	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1cnc3c(c1)CCCC3)C2	1772816169	GJZLLXNWYDCJQJ-YOEHRIQHSA-N	270.376	2.833	0	50	CFAA	
CCn1c(CNC(=O)c2ccco2)nc2ccccc21	11667199	TYPXXHAZSJNOPH-UHFFFAOYSA-N	269.304	2.579	0	50	CFAA	
CCOC(=O)CC(=O)c1cc(F)cc(Br)c1	19045563	MDZMKRYNAOMODM-UHFFFAOYSA-N	289.100	2.724	0	50	CFAA	
Cc1cccc(OCCN2CCC(N3CCCC3)CC2)c1	19144483	LGQBMGVUTMAOBP-UHFFFAOYSA-N	288.435	2.934	0	50	CFAA	
COC[C@@H](C)NC(=O)/C=C/c1ccc(Cl)cc1	2826939	CWFCANORIAAAFO-VHODGJRUSA-N	253.729	2.504	0	50	CFAA	
CN(C)c1cc(-c2cnc3cc(F)ccc3c2)ncn1	1857732835	JJDXZEZYQPMECJ-UHFFFAOYSA-N	268.295	2.897	0	50	CFAA	
COc1cc(-c2nccn2[C@H](C)c2cccnc2)ccn1	1857690516	LQLZMJLOICDYNN-GFCCVEGCSA-N	280.331	2.958	0	50	CFAA	
O=C(N=c1[nH]n(CC2CC2)c2ccccc12)c1ccco1	1875241674	DWHIYXKFEVNIJO-UHFFFAOYSA-N	281.315	2.714	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3ccc4c(n3)CCC4)cc2)CN1	1875245947	ULEAMPXWHGBMJD-HNNXBMFYSA-N	278.355	2.841	0	50	CFAA	
Cc1[nH]c2c(Br)cccc2c1CCN	127719	UDZZXIFQOYNIOL-UHFFFAOYSA-N	253.143	2.740	0	50	CFAA	in-vitro
C[C@@H]1CCCN(C(=O)c2cccc(-n3ccnc3O)c2)CC1	651199493	JDUAEBFCEJYYAG-CYBMUJFWSA-N	299.374	2.840	0	50	CFAA	
CC(C)Cn1ncc(NC(=O)[C@@H](O)C2CCC2)c1C(C)C	450514376	ZNLSJRKNJVQPMO-HNNXBMFYSA-N	293.411	2.762	0	50	CFAA	
O=C(c1nc2ccc(F)cc2[nH]1)N1C[C@H]2CCC[C@@H](C2)C1	247854387	JYMIBRCYOOUJOC-QWRGUYRKSA-N	287.338	2.964	0	50	CFAA	
CC(=O)OCCSc1nnc2sc3ccccc3n12	585118942	JLPZNNSRVGQRBK-UHFFFAOYSA-N	293.373	2.599	0	50	CFAA	
C=CC(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1	1262555055	BCXXOHFKSGGFFN-CYBMUJFWSA-N	296.773	2.918	0	50	CFAA	
Cc1ccnc(CN(C)c2ccc(N3CCOCC3)cc2)c1	859385913	YVPMKNWPKWYCRU-UHFFFAOYSA-N	297.402	2.863	0	50	CFAA	
COCCCNC(=O)Nc1cccc2ccccc12	1722331	NPKHEVZVWSMFBS-UHFFFAOYSA-N	258.321	2.998	0	50	CFAA	
CCCN1CCC(NC(=S)NC2CCCCC2)CC1	5041497	ZSQVCAQUJLMFHQ-UHFFFAOYSA-N	283.485	2.658	0	50	CFAA	
CC(C)(C)C(=O)NCCN[C@@H]1CCC[C@@H](C(F)(F)F)C1	129746176	ZNHSGCQAQCNOHD-GHMZBOCLSA-N	294.361	2.859	0	50	CFAA	
CCOc1cc(CNC2CC(F)(F)C2)ccc1OC	277389031	DCFHVHGPLUSIBW-UHFFFAOYSA-N	271.307	2.981	0	50	CFAA	
O[C@@H]1CCCC[C@H]1N1CCC(c2ccncc2)CC1	191637730	PELJQOIVBWWROG-HZPDHXFCSA-N	260.381	2.565	0	50	CFAA	
c1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	685939715	JJNVLXZPWNNFPK-HCDMYHGNSA-N	272.396	2.527	0	50	CFAA	
Cn1cnc2nc(-c3cc4ccccc4n3C)ncc21	2100554856	CUPKPEZJFQLMSG-UHFFFAOYSA-N	263.304	2.522	0	50	CFAA	
O=C(Nc1ccc(O)nc1)c1ccc([C@H]2CCCN2)s1	2325801449	ISOWGQQAVUVBHA-SNVBAGLBSA-N	289.360	2.526	0	50	CFAA	
CC(C)[C@H]1CCCN(C[C@@H](O)c2ccccn2)CC1	851773595	WVOUFLIAFWWARZ-GOEBONIOSA-N	262.397	2.873	0	50	CFAA	
c1cc(-c2ccc(-n3cnnn3)cc2)c2ncsc2c1	2325868586	BSAASVSJCXWPFM-UHFFFAOYSA-N	279.328	2.939	0	50	CFAA	
COc1ccc([C@H]2OC[C@H](CN3CCCCC3)O2)cc1	187159	ADGBENJAAOINKA-HOTGVXAUSA-N	277.364	2.595	0	50	CFAA	
COc1ccc(CN(C)CCc2ccccn2)cc1OC	200585	JHKSCNYRZDUCHF-UHFFFAOYSA-N	286.375	2.773	0	50	CFAA	
CN(CCc1ccccn1)C(=O)c1cccc(F)c1	317437	KZYWIGFCDTYDBN-UHFFFAOYSA-N	258.296	2.535	0	50	CFAA	
Cc1cccc(OCC(=O)NCc2ccc(F)cc2)c1	326590	QAOBIARINBZYOH-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O	338284	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	286.283	2.813	0	50	CFAA	endogenous,in-man
O=C(CCCc1ccccc1)NCc1ccccn1	363277	VUGBBAAMDKAJAN-UHFFFAOYSA-N	254.333	2.721	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)NC(C)(C)CO	395428	UUWOUWMHIRYISZ-UHFFFAOYSA-N	256.733	2.541	0	50	CFAA	
C[C@@H]1CN(C(=S)Nc2ccccc2F)C[C@@H](C)O1	472841	FPYFVTODDGKILI-NXEZZACHSA-N	268.357	2.632	0	50	CFAA	
CCN1CCC(NCc2ccccc2Cl)CC1	758078	DSKMCJDMLRRYLF-UHFFFAOYSA-N	252.789	2.914	0	50	CFAA	
Cc1nc2ccc(NC(=O)NC3CC3)cc2nc1C	780575	CGAGPMIEKKFQFJ-UHFFFAOYSA-N	256.309	2.531	0	50	CFAA	
COc1ccc(-c2ccc(O)c(C)n2)c(OC)c1OC	2356135798	TYMVKPROJUNYOV-UHFFFAOYSA-N	275.304	2.788	0	50	CFAA	
CC(C)(C)N1C(=O)C(=O)N(c2ccc3ccccc3c2)C1=O	2831365	OQCYPIWMVOSCDY-UHFFFAOYSA-N	296.326	2.934	0	50	CFAA	
COC(=O)c1cccc(NC(=O)Cc2ccccc2OC)c1	3559103	ZJIMUJGTARFTPP-UHFFFAOYSA-N	299.326	2.663	0	50	CFAA	
CCc1ccc(NC(=O)Nc2ccc(C(N)=O)cc2)cc1	6730777	JSBKHJPSMQVNII-UHFFFAOYSA-N	283.331	2.992	0	50	CFAA	
C[C@H](O)C[C@@H]1CCCCN1C(=O)c1cccnc1Cl	225746121	XSQWQYPHASUHGJ-QWRGUYRKSA-N	282.771	2.501	0	50	CFAA	
O=C1CCC(Cc2nc(Cc3ccccc3)no2)CC1	20586769	VUKJMQODJYVQPT-UHFFFAOYSA-N	270.332	2.962	0	50	CFAA	
Oc1cccnc1CNC1CC(c2cccc(F)c2)C1	239882255	DASHTNJVKXHECX-UHFFFAOYSA-N	272.323	2.962	0	50	CFAA	
CC(C)N1C[C@H](c2ncc(-c3ccccc3)[nH]2)CC1=O	23543124	DVEJRGHBENRHGG-CYBMUJFWSA-N	269.348	2.801	0	50	CFAA	
CC(C)N1CCC(n2cc(Br)cn2)CC1	116146302	DTYIRSUMIHQFNX-UHFFFAOYSA-N	272.190	2.691	0	50	CFAA	
c1coc(-c2nc3nccc(-c4ccco4)n3n2)c1	67631013	HEEOJKBUYUCLOR-UHFFFAOYSA-N	252.233	2.644	0	50	CFAA	
Cc1cc(CN[C@H]2CCO[C@@H]2c2cnn(C)c2C)c(C)o1	328626564	LVWXCODBAUJBAD-JKSUJKDBSA-N	289.379	2.558	0	50	CFAA	
CC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1	274171	KQYYJAXQFHFUNS-UHFFFAOYSA-N	288.328	2.609	0	50	CFAA	
O=C(CCC(=O)Oc1ccccc1)Oc1ccccc1	398167	YDPPRPIIZGLGCJ-UHFFFAOYSA-N	270.284	2.978	0	50	CFAA	biogenic
CCNC(=O)c1ccccc1-c1ccc(F)c(CO)c1	67654990	ADPISZWGUBWNIX-UHFFFAOYSA-N	273.307	2.735	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)NC1CC1	2778941	MDKFHXARKZFCQT-ZCFIWIBFSA-N	295.692	2.703	0	50	CFAA	
CC[C@@H](O)c1cc2n(n1)CCCN(CCC=C(C)C)C2	218923888	IKTHTOYLDVPXKN-MRXNPFEDSA-N	277.412	2.889	0	50	CFAA	
O=C(NCC1Cc2ccccc2C1)c1cccc2c1OCO2	604951943	KUXLHAITWZCXLT-UHFFFAOYSA-N	295.338	2.560	0	50	CFAA	
COCCN1C[C@@H](Cc2cccc(Cl)c2C)CC1=O	219810822	URXAJMMHLFZSFT-LBPRGKRZSA-N	281.783	2.686	0	50	CFAA	
CCNC(=O)c1ccc(-c2ccnc3c2ccn3C)o1	72470441	NMYHIJIXFZGPJP-UHFFFAOYSA-N	269.304	2.583	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1CC[C@@H](N)C[C@@H]1C	237596960	PTWHZCLKKZBZHQ-QLFBSQMISA-N	274.408	2.827	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(C)[C@@H](C)c1ccon1	215981832	DACJTFVDUWJRRP-VIFPVBQESA-N	282.775	2.817	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)[C@@H]2CC=CCC2)C[C@@H]1c1ccccc1	262930130	OUKQNYWBIXRDJO-BZUAXINKSA-N	299.370	2.670	0	50	CFAA	
CC[C@@H]1CN(CC2CC2)CCC(=O)N1Cc1ccccc1	71681600	PZEGBXZOBNKYSP-QGZVFWFLSA-N	286.419	2.910	0	50	CFAA	
O=C(NC1CC1)c1ccc(C(=O)N2[C@H]3CCC[C@H]2CC3)cc1	336586312	IQZQZPADTKKJIU-HOTGVXAUSA-N	298.386	2.736	0	50	CFAA	
CN1CCCC12CCN(C(=O)C1[C@H]3CCCC[C@H]13)CC2	336537042	DTYKJJJQNQEENG-KBPBESRZSA-N	276.424	2.509	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)no1)Cc1cccnc1N	72169966	ZAEIFCQPPMQHGA-UHFFFAOYSA-N	294.358	2.951	0	50	CFAA	
Cn1c(C(=O)Nc2ccncc2)cc2ccccc21	40287863	HRWHIPOZGUNMIV-UHFFFAOYSA-N	251.289	2.826	0	50	CFAA	
Cc1cc(C(=O)N(C)C2CCSCC2)c(C)o1	222615197	ALOSIKJXZHVCKQ-UHFFFAOYSA-N	253.367	2.864	0	50	CFAA	
C[C@@H]1CC(Nc2ncnc3ccccc23)C[C@@H](C)O1	535051012	PTJJWMJCRYTACE-GHMZBOCLSA-N	257.337	2.998	0	50	CFAA	
CC(C)(C)c1c(C(=O)O)cnn1-c1cccc(Cl)n1	97757486	HLPPWDVUSJWTSD-UHFFFAOYSA-N	279.727	2.916	0	50	CFAA	
Cc1ccc(CN(Cc2cnn(C)c2)C2CC2)s1	97272442	LSBLBFODHCNKFZ-UHFFFAOYSA-N	261.394	2.955	0	50	CFAA	
Cc1nnc(CN2CCC[C@H]2c2cc(C(C)C)on2)o1	244708058	KMUGUMCGTIVTIK-LBPRGKRZSA-N	276.340	2.827	0	50	CFAA	
O=C(NCCCc1ccccc1)N1CCCC[C@@H]1CCO	244401206	YKLHWQIAYRPSGP-MRXNPFEDSA-N	290.407	2.566	0	50	CFAA	
C[C@H](Cc1cnccn1)N(C)CCCc1ccco1	244719260	MAALSPYOACYKEL-CYBMUJFWSA-N	259.353	2.565	0	50	CFAA	
CCN(C(=O)[C@@H](OC)c1ccccc1)c1cccnc1	182315955	DHUHPHPCHBYKKF-HNNXBMFYSA-N	270.332	2.822	0	50	CFAA	
O=C1NC[C@@H](CSCc2ccc(Cl)cc2)O1	298196084	QMJPAMPMBQALIP-JTQLQIEISA-N	257.742	2.682	0	50	CFAA	
CC[C@@H](NC(=O)/C=C/c1ccccc1)c1ncnn1CC	534671609	ALRCWRHCXHVDIW-PLSXKVAHSA-N	284.363	2.579	0	50	CFAA	
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC12CCC2	575447787	WRNDOFPOBRBTPW-LLVKDONJSA-N	283.368	2.587	0	50	CFAA	
O=C(NCC1CCN(Cc2ccoc2)CC1)c1ccco1	828188922	MXUITFHOXYRYDY-UHFFFAOYSA-N	288.347	2.515	0	50	CFAA	
O=C(O)c1ncc(Br)cc1C(F)(F)F	71790997	PQVPMPDGEIKZRG-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	in-vitro
CCc1cc(C)nc(N2CC(c3ncc(C4CC4)cn3)C2)n1	894900799	MQUATIATGAVFMV-UHFFFAOYSA-N	295.390	2.619	0	50	CFAA	
C=CC(=O)N1CCCO[C@H](c2ccccc2Cl)C1	1776006561	XPUIOQJMDAQKEJ-ZDUSSCGKSA-N	265.740	2.816	0	50	CFAA	
CC(C)N1CC[C@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1=O	249171808	BXCBFHSMDCOBIK-WOPDTQHZSA-N	292.345	2.706	0	50	CFAA	
CN(C)[C@H]1CCCN(c2ncc(C(F)(F)F)s2)C1	276911522	PCYKGNBMNKZTTJ-QMMMGPOBSA-N	279.331	2.692	0	50	CFAA	
COC[C@@H](C)C(=O)Nc1ccc(OC2CCCC2)nc1	171470391	SOUVFPDGGYNQMZ-LLVKDONJSA-N	278.352	2.624	0	50	CFAA	
Cc1onc(CN(C)Cc2ccccc2Cl)c1C(=O)O	581612981	MHLPMGFIDZOKSV-UHFFFAOYSA-N	294.738	2.967	0	50	CFAA	
Brc1cnc(Br)c2nsnc12	95093179	LEHZIBSAFRVAJP-UHFFFAOYSA-N	294.959	2.611	0	50	CFAA	in-vitro
CSCc1cccc(CN[C@H]2CCO[C@@H]2C)c1	188724877	MYDRCNHZQIVZIS-RISCZKNCSA-N	251.395	2.817	0	50	CFAA	
COC1(c2nc(-c3ccncc3F)cs2)CCOCC1	408523697	MLKIPMSJUYHPFU-UHFFFAOYSA-N	294.351	2.996	0	50	CFAA	
CC(C)C[C@H](CN)CC(=O)OCc1coc(C(C)C)n1	585133036	OISVMTNMNBSEMB-LBPRGKRZSA-N	282.384	2.852	0	50	CFAA	
CC[C@H](C(=O)N[C@](C)(CC)CC(=O)O)c1ccccc1	790472797	QJTAUAOOIWDCOM-XJKSGUPXSA-N	277.364	2.940	0	50	CFAA	
CN(CCCN1CCCCCC1)CC[C@@H]1CCOC1	1506421344	HGEVGZAJIVIIOQ-MRXNPFEDSA-N	268.445	2.611	0	50	CFAA	
CCCc1noc(CN(C)c2ccc(C(C)C)nn2)n1	1529186414	DJYQAQCVUYLWBE-UHFFFAOYSA-N	275.356	2.572	0	50	CFAA	
CCc1cnc(C)nc1N(C)CCC[C@@H]1CCCO1	1704351108	NTHPSVMDEHXLDA-CQSZACIVSA-N	263.385	2.743	0	50	CFAA	
Cn1cc(C=Cc2nc3ccc(C(=O)O)cc3s2)cn1	1857532220	DICICQAFBRMXQY-UHFFFAOYSA-N	285.328	2.898	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)c1cn3cc(Cl)ccc3n1)C2	1772810868	PZRRGUSABJFKPS-ZUZCIYMTSA-N	289.766	2.860	0	50	CFAA	
CC1(C)C[C@@H]1c1nnc2n1-c1ccccc1COC2	1772805338	LFFLSOUZESWUEE-LLVKDONJSA-N	255.321	2.811	0	50	CFAA	
Cc1cc(Cl)cc(Cl)c1OCCCNCCO	5024175	INXWAAUPPKRZEX-UHFFFAOYSA-N	278.179	2.653	0	50	CFAA	
CCc1noc(C)c1C(=O)NCCc1ccccc1	12905148	YYXULMOVUGTUSE-UHFFFAOYSA-N	258.321	2.518	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC1	14291427	AHPHUNLHRCPMBE-UHFFFAOYSA-N	273.785	2.656	0	50	CFAA	
Cc1cc(=O)[nH]c(SCC(=O)c2ccc(F)c(C)c2)n1	17835747	RJRJMZICEMMFAZ-UHFFFAOYSA-N	292.335	2.501	0	50	CFAA	
COc1ccc(C[C@H](C)NN2CCCCC2)c(OC)c1	19169849	DOVBKYSUWOGNIM-ZDUSSCGKSA-N	278.396	2.625	0	50	CFAA	
COC(=O)c1cccc(C(F)(F)C(F)(F)F)n1	169677485	YITPQEHOHMDEBU-UHFFFAOYSA-N	255.142	2.522	0	50	CFAA	
C/C=C/C(=O)N1C(=O)N(C)[C@H](C)[C@H]1c1ccccc1	5494770	FYSBVGGWFCSMDN-MUPFWISGSA-N	258.321	2.586	0	50	CFAA	
CC[C@H]1OCC[C@@H]1C(=O)NCc1cnc2ccccc2c1	1857528143	SALRDSVEXWCCFV-GOEBONIOSA-N	284.359	2.666	0	50	CFAA	
O=C(O)[C@@H]1[C@@H](C(=O)NCCC2=CCCCC2)[C@H]2C=C[C@H]1C2	100614655	MFNHOXMUXZEVAG-AJNGGQMLSA-N	289.375	2.516	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)O)cc1	3886239	KWQBRUAGAALBJS-VXGBXAGGSA-N	291.347	2.553	0	50	CFAA	in-vitro
C[C@]1(C(=O)O)CCN(C(=O)CCc2cccc(Cl)c2)C1	237777020	AFEJUKWMGUQVIL-HNNXBMFYSA-N	295.766	2.596	0	50	CFAA	
CC1(C)CC[C@@H](N2CCCN(C(=O)C3CC3)CC2)C1	364847399	NENKUVHXQXIVJT-CQSZACIVSA-N	264.413	2.509	0	50	CFAA	
CN(C)CC1(c2nc(-c3cccc4ncccc34)no2)CC1	924058922	SIMZRVWMXAKVLL-UHFFFAOYSA-N	294.358	2.878	0	50	CFAA	
O=C(c1cc(Cl)ccc1F)N1CCC[C@H]1C1(O)CC1	1772812343	GCABWSMDVFYUBI-LBPRGKRZSA-N	283.730	2.609	0	50	CFAA	
Cc1nccc(NC(=O)N[C@]2(C)CCOc3ccccc32)n1	930838448	RMXHUXIYDBXPFO-MRXNPFEDSA-N	298.346	2.604	0	50	CFAA	
COc1cc2c(cc1OC)CN(Cc1ccco1)CC2	22591179	XUDLMRDXLZKFTN-UHFFFAOYSA-N	273.332	2.855	0	50	CFAA	
CCCc1nnc(N2CCC[C@@](CCC)(C(=O)O)C2)s1	91563554	WWLMGAARVHHELN-CQSZACIVSA-N	297.424	2.962	0	50	CFAA	
O=C1C[C@H](C(=O)N2CC[C@@H](C3CCC3)C2)C2(CCC2)C1	2325780018	AJYFAYVQECEAMV-UKRRQHHQSA-N	275.392	2.784	0	50	CFAA	
CN(C(=O)c1cc2nc(Cl)ccc2s1)c1cn[nH]c1	2325840711	MQKILBQKZAMEMN-UHFFFAOYSA-N	292.751	2.949	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccco2)cc1C	128725	WAXAUIXWZSKDGZ-UHFFFAOYSA-N	259.305	2.592	0	50	CFAA	
COC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1	174617	AZYIHOBPANSGMO-UHFFFAOYSA-N	273.332	2.808	0	50	CFAA	
C[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@H](C)O1	318147	USQSZQZXLIKUNP-ZIAGYGMSSA-N	261.365	2.645	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cccc2ccccc12	361761	OGPCYWYEKCTNBH-ZDUSSCGKSA-N	255.317	2.749	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccc2c(c1)COC2=O	416512	NFYBJBKLKZMYKV-UHFFFAOYSA-N	283.283	2.618	0	50	CFAA	
O=Cc1ccc(OCC(=O)Nc2ccccc2)cc1	454040	WTFBRNOSAWNLFG-UHFFFAOYSA-N	255.273	2.517	0	50	CFAA	
Cn1cc(Cl)c(C(=O)Nc2ccccc2Cl)n1	995352	ILDQQBFHZVNCHE-UHFFFAOYSA-N	270.119	2.979	0	50	CFAA	
COc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1	2965941	OXMFQXWSRBXLNO-LBPRGKRZSA-N	298.342	2.511	0	50	CFAA	
O=c1[nH]c2ccc(NCc3ccccc3F)cc2[nH]1	4413470	MDENFWWYXYNIHM-UHFFFAOYSA-N	257.268	2.607	0	50	CFAA	
CCCCc1ccc(S(=O)(=O)NC(C)C)cc1	6726437	FAANSNJUXAIWIJ-UHFFFAOYSA-N	255.383	2.716	0	50	CFAA	
COc1ccccc1NC(=O)NC1Cc2ccccc2C1	9873938	HAESUWNEVRVTRX-UHFFFAOYSA-N	282.343	2.984	0	50	CFAA	
CCn1cc(C(=O)NCc2ccco2)c(=O)c2ccccc21	23119859	AOHBRCFMONGPJW-UHFFFAOYSA-N	296.326	2.544	0	50	CFAA	
O=C(Nc1ccccc1CN1CCCC1)c1ccon1	67709650	QFBHNHVVNYYNKE-UHFFFAOYSA-N	271.320	2.523	0	50	CFAA	
CCc1cc(CN(C)C(=O)c2n[nH]c3ccc(C)cc23)on1	67562106	QAAOYXYIIPUKHS-UHFFFAOYSA-N	298.346	2.694	0	50	CFAA	
c1cc2c(cc1-c1noc(CC[C@@H]3CCNC3)n1)CCC2	314489809	KKVDKQZQDPGWAS-GFCCVEGCSA-N	283.375	2.767	0	50	CFAA	
O=S(=O)(Nc1ccccc1O)c1ccc(Cl)cc1	288815	UTNJRYLWJOXNFX-UHFFFAOYSA-N	283.736	2.846	0	50	CFAA	
CC(C)(CN[C@@H]1CCCCC[C@@H]1N)C1(O)CCCC1	331594625	TYBUANZDDLWFHI-UONOGXRCSA-N	268.445	2.567	0	50	CFAA	
O=C(O)C[C@@H](c1cccs1)N1Cc2ccccc2C1=O	3855977	FKKXLSKCQNNMAL-LBPRGKRZSA-N	287.340	2.920	0	50	CFAA	
Cc1cc(C)n(Cc2ccc(-c3cn[nH]c3C)nc2)n1	215958167	MPQOCMIBFCYCMJ-UHFFFAOYSA-N	267.336	2.642	0	50	CFAA	
CC(C)n1ccnc1CN[C@@H]1CCc2ccccc2OC1	367220125	RCTLFLGFZFKNJT-OAHLLOKOSA-N	285.391	2.947	0	50	CFAA	
CCO[C@@H]1C[C@@H](N(C)CCC(=O)O)C12CCCCC2	236848689	MWETXIBFUUKWRJ-CHWSQXEVSA-N	269.385	2.521	0	50	CFAA	
CC(=O)c1cc(CN(C)CCC[C@@H]2CCCO2)n(C)c1	215086293	LZJUGFDLRKDZFS-MRXNPFEDSA-N	278.396	2.619	0	50	CFAA	
CCN1CCC[C@@H](NC(=O)c2scnc2C(C)(C)C)C1	176775630	VJMJWRAQXJMSCJ-LLVKDONJSA-N	295.452	2.655	0	50	CFAA	
O=C(Nc1nc2ccccc2s1)[C@@H]1C[C@@]12CCOC2	336020396	MOYQVSNSQUHDJC-LKFCYVNXSA-N	274.345	2.661	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CCc2cc(Cl)ccc21	286115351	LZSPTVSAKCYWIP-UHFFFAOYSA-N	289.766	2.812	0	50	CFAA	
c1cc2c(cc1[C@@H]1CCCN1C[C@H]1CCOC1)OCCO2	241316888	LVSFXYGSZSENNJ-HIFRSBDPSA-N	289.375	2.631	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NCC[C@@H]1CCOC1	222636305	PYBWZUUMDPPUEP-LLVKDONJSA-N	267.756	2.805	0	50	CFAA	
CCc1ccc2ncn(CC[C@@H]3CCCCN3C)c(=O)c2c1	42948916	ZBHMKFXPOKPKDO-HNNXBMFYSA-N	299.418	2.833	0	50	CFAA	
CC(=O)c1[nH]c(C)c(C(=O)NCCc2ccc(C)o2)c1C	221188813	PLPXYWFOPIKVTM-UHFFFAOYSA-N	288.347	2.708	0	50	CFAA	
Cc1ccc(-c2nc3c([nH]2)CCNC3)c2cccnc12	97776249	IHMMFTSVYZWWTG-UHFFFAOYSA-N	264.332	2.579	0	50	CFAA	
CC(C)[C@H]1C=CCN1C(=O)c1ccc(CN2CCCC2)o1	97785082	IZXHTUBXPYHIOX-OAHLLOKOSA-N	288.391	2.912	0	50	CFAA	
CCN1CCC(CC(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1	95365392	QNMVRGKJXCOMBN-IXDOHACOSA-N	290.451	2.827	0	50	CFAA	
CN(C(=O)[C@H]1C[C@H]1c1ccccc1Cl)C1CCNCC1	237092317	RQAQOUVFHVZMPG-KBPBESRZSA-N	292.810	2.654	0	50	CFAA	
CCO[C@@H]1C[C@@H]1C(=O)N1CC2(CCC2)[C@H]1c1ccncc1	621165737	AOGCIGZOFVOJRC-RRFJBIMHSA-N	286.375	2.560	0	50	CFAA	
c1cc2c(cc1-c1ccc(N3CCCC3)nn1)OCCO2	97117092	CHHJMOIRNQTKTO-UHFFFAOYSA-N	283.331	2.515	0	50	CFAA	
CCCCn1nc(-c2ccncc2)nc1C[C@H]1CCOC1	96164417	VRDSZVPOMODETN-CYBMUJFWSA-N	286.379	2.719	0	50	CFAA	
COCC1(N(C)CCC(=O)Nc2ccc(C)c(C)c2)CC1	244594104	DGKZTVUWEIDALL-UHFFFAOYSA-N	290.407	2.743	0	50	CFAA	
C[C@@H]1CCC[C@H](C(=O)N2CCS[C@@H]3COCC[C@H]32)C1	246939649	LLKBPBMAZNSEQF-XJFOESAGSA-N	283.437	2.546	0	50	CFAA	
CC(=O)c1cc(CN(Cc2cnn(C)c2)C2CC2)cs1	244899800	ZQIGAEIAWAWILE-UHFFFAOYSA-N	289.404	2.849	0	50	CFAA	
Cc1nc(C(F)(F)F)c(CN(C)C[C@H]2CCOC2)s1	183603265	JMXNPNPWCIMZPL-SECBINFHSA-N	294.342	2.939	0	50	CFAA	
CCN(CCN1CCCCCC1)C(=O)[C@@H]1CC1(C)C	346324696	AQGAEUPVWKBRQY-AWEZNQCLSA-N	266.429	2.757	0	50	CFAA	
O=C(NCCCc1ccco1)N1CCC(F)(F)CC1	534661188	SAAVPVOTWBBHEE-UHFFFAOYSA-N	272.295	2.653	0	50	CFAA	
Cc1c(-c2ccc([C@@H](C)N(C)C)cc2)cnn1CC(=O)O	534650916	OGQQCQQUPDORDJ-LLVKDONJSA-N	287.363	2.566	0	50	CFAA	
C[C@@H]1CC(C)(C)C[C@](N)(CNC(=O)NC(C)(C)C)C1	725255205	WIEPZUUBMGAKNS-ABAIWWIYSA-N	269.433	2.628	0	50	CFAA	
CC[C@H](C)Cc1nc(-c2ccc(C)nc2C)n(CCO)n1	828778359	KGUNTYRYQBCUTE-NSHDSACASA-N	288.395	2.538	0	50	CFAA	
c1ccn2c([C@@H]3CCCN(Cc4ccoc4)C3)nnc2c1	584884169	RYCLLAQQLYIZNG-CQSZACIVSA-N	282.347	2.702	0	50	CFAA	
OCc1cc(Br)ccc1Br	70187377	QEKPWRNDDHNEJE-UHFFFAOYSA-N	265.932	2.704	0	50	CFAA	in-vitro
O=C(O)Cc1ccc(-c2cn(CCCC3CC3)nn2)cc1	1875323876	BZKWIRRMXMLRNE-UHFFFAOYSA-N	285.347	2.762	0	50	CFAA	
CC(C)c1nc(-c2noc(C(C)(C)O)n2)cs1	888101758	FUYFFPVMFKBYPO-UHFFFAOYSA-N	253.327	2.544	0	50	CFAA	
CCCCNC(=O)NCc1ccccc1-c1ncc[nH]1	1775985541	MHTLZIKECWGWHG-UHFFFAOYSA-N	272.352	2.676	0	50	CFAA	
C=CC(=O)N(C)[C@H]1CCO[C@H](c2ccc(F)cc2)C1	1353216682	VFPKJCQOVAURKW-KBPBESRZSA-N	263.312	2.690	0	50	CFAA	
COc1ccc([C@H](N[C@@H]2C=C[C@H](CO)C2)C2CC2)cc1	170594020	AAFKQMRJCGKXPF-XGWLTEMNSA-N	273.376	2.673	0	50	CFAA	
CCS[C@@H]1CC[C@@]1(O)CNc1ccnc(C(C)(C)C)n1	170652874	HLLSJAFGDCKUMD-IAQYHMDHSA-N	295.452	2.833	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cnsn2)c2cccc(Cl)c2O1	189859725	DOIUOROESJWZEH-SSDOTTSWSA-N	295.751	2.619	0	50	CFAA	
CC[C@H](C(=O)N1Cc2cncnc2C1)c1ccc(F)cc1	577768126	VYOOZAWZHYIJLO-AWEZNQCLSA-N	285.322	2.652	0	50	CFAA	
C[C@@H](NC[C@H]1C[C@@H]2COC[C@@H]2O1)c1ccc(Cl)c(F)c1	724614187	RKCUSTANCRPEBY-CGEWXTDFSA-N	299.773	2.934	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN[C@H]1CCN(c2ccccc2)C1	1506431527	NSESCLFKVNXACH-INIZCTEOSA-N	298.434	2.828	0	50	CFAA	
CN(CC[C@H]1CCCCO1)Cc1ccc(CC(=O)O)cc1	1529099881	GCBXLMITKSTIKF-MRXNPFEDSA-N	291.391	2.705	0	50	CFAA	
C[C@H](Nc1cnn(-c2ccncc2)c1)C1(O)CCCCC1	1615588136	OILNDWFMDVLVQA-ZDUSSCGKSA-N	286.379	2.763	0	50	CFAA	
COC(=O)c1cc(Br)c(Cl)s1	116446281	LVOXXQQWCWKTOM-UHFFFAOYSA-N	255.520	2.951	0	50	CFAA	in-vitro
Cc1ccc(Cl)c(CN2C[C@H]3C[C@H](O)C[C@H]3C2)c1F	1775979526	WSCYUKVELNEOBU-GDNZZTSVSA-N	283.774	2.990	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)c1nncc(-c2ccccc2)n1	12303246	ACTYVUSRSBSMRH-HNNXBMFYSA-N	298.390	2.934	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@H](N3CCCCCC3)C2=O)cc1	19794569	LQZVRFDQJKASSG-HNNXBMFYSA-N	286.375	2.503	0	50	CFAA	
CC(=O)c1ccc(OC[C@H]2CC3CCN2CC3)cc1F	1857686808	ISMFZHPKSMDJKB-CYBMUJFWSA-N	277.339	2.891	0	50	CFAA	
Cc1nonc1Cn1ccnc1-c1ccc2cccnc2c1	1857691816	YNNVVBKVWIWRDS-UHFFFAOYSA-N	291.314	2.838	0	50	CFAA	
CC1(C)C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21	334262068	UVPVIQXZJGFSQU-UHFFFAOYSA-N	294.354	2.846	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@@H](O)C1	20280847	HWNKSGVMOCONJS-KGLIPLIRSA-N	277.364	2.772	0	50	CFAA	in-vitro
COc1cccc(NS(=O)(=O)c2cccc(F)c2)c1	466398	JTBBEYDTKROGGT-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
CCC(=O)NCCc1ccc(Br)cc1	405578	MWUODTSUSZYSRH-UHFFFAOYSA-N	256.143	2.518	0	50	CFAA	
O=C(O)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1F	300408232	ORISZSWLBKIGSV-HOTUBEGUSA-N	277.295	2.899	0	50	CFAA	
OCCN(Cc1cccs1)C[C@@H]1CC=CCC1	1201415444	BNDJGTPIMMTZBY-CYBMUJFWSA-N	251.395	2.899	0	50	CFAA	
CCOc1ccccc1-c1cn(-c2cncc(F)c2)nn1	2325818218	MSWVSOFSVWQDKD-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2C)cc1	30079	LBHOUNDNTUHXCA-NSHDSACASA-N	260.337	2.660	0	50	CFAA	
Cc1cc(C)c(OC[C@@H](O)CN2CCCCC2)c(C)c1	234857	ZIIMWQZHHUGSFL-INIZCTEOSA-N	277.408	2.837	0	50	CFAA	
CC(C)(C)[C@@]1(O)CC(C(F)F)=NN1C(=O)c1ccccc1	329583	NKBRRWLNEYKVDP-HNNXBMFYSA-N	296.317	2.888	0	50	CFAA	
CCCc1cc(=O)oc2c(C)c(OCC(=O)O)ccc12	450560	DNGXHYILRGUTBT-UHFFFAOYSA-N	276.288	2.517	0	50	CFAA	biogenic
CNC(=O)c1ccc(OCc2ccccc2)c(OC)c1	528033	BTIQQDLIITUPAR-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
C[C@H](NC(=S)NCc1ccc(F)cc1)c1ccncc1	610605	HIFCLLRYUKPXEL-NSHDSACASA-N	289.379	2.946	0	50	CFAA	
O=C(Nc1cccc(C(=O)O)c1O)c1ccc(Cl)cc1	1429482	SAMOYTPWHFPEHM-UHFFFAOYSA-N	291.690	2.996	0	50	CFAA	
CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C(=O)O)[C@@H]1C(=O)O	2099641	YBNXSKCLVOXLPW-IRCOFANPSA-N	252.310	2.566	0	50	CFAA	biogenic
O=C(O)/C(=C\c1ccccc1Cl)NC(=O)c1ccco1	4954293	IGUBHDUHJCOKNG-DHZHZOJOSA-N	291.690	2.789	0	50	CFAA	
CCc1ccccc1NC(=O)c1cnc2sccn2c1=O	6356449	VWWVMXDHHBHFFM-UHFFFAOYSA-N	299.355	2.571	0	50	CFAA	
Cc1ccccc1CC(=O)NCc1ccc(F)cc1	6700117	MCRPIZBXZTWFSP-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
CC(C)OC(=O)CSc1nc(-c2ccccc2)n[nH]1	7471756	JFLCXJQCJFQWAZ-UHFFFAOYSA-N	277.349	2.515	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)Nc2ncccc2C)c1	8714959	ZZWIWCRLGBCQMM-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
CCO[C@@H]1C[C@H](N[C@@H]2C[C@H](C)N(C)C[C@H]2C)C12CCC2	247136704	AWTPMGAGJUTLCY-DGADGQDISA-N	280.456	2.652	0	50	CFAA	
C[C@H](C(=O)N(C)Cc1cc2ccccc2o1)c1ccnn1C	421510437	SLNRDRCKAVGMNX-LBPRGKRZSA-N	297.358	2.928	0	50	CFAA	
Oc1ccc(Cc2nncn2-c2ccccc2)cc1	67726760	IYFGKCWBIPMHGH-UHFFFAOYSA-N	251.289	2.564	0	50	CFAA	
CCC(CC)N[C@H]1CC(=O)N(c2ccccc2OC)C1	65386977	TZCAAPHZWBBSDP-ZDUSSCGKSA-N	276.380	2.579	0	50	CFAA	
C[C@H](O)CN(Cc1ccc(Cl)cc1Cl)C[C@@H](C)O	757396	BNUNIMZITWKVNR-AOOOYVTPSA-N	292.206	2.557	0	50	CFAA	
CSc1ncc(CNc2ccc3[nH]ncc3c2)cn1	32498437	GBMLMGUVGBXTQI-UHFFFAOYSA-N	271.349	2.687	0	50	CFAA	
CC(=O)O[C@@H]1c2ccccc2C(=O)N1Cc1cccs1	4108823	OEFRFSURWRXFRO-OAHLLOKOSA-N	287.340	2.966	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2ncccc2C)nc1	219575926	MCRSWIZWUWOUBH-GFCCVEGCSA-N	255.321	2.584	0	50	CFAA	
Cc1ccsc1-c1noc([C@H]2CCC(O)=NC2)n1	329522026	PEPVCZHYBRGWSP-QMMMGPOBSA-N	263.322	2.940	0	50	CFAA	
Cc1n[nH]c2c1[C@@H](c1ccccc1OC(C)C)CC(=O)N2	35476219	OOLBDBGCLTXGQX-GFCCVEGCSA-N	285.347	2.979	0	50	CFAA	
O=C(c1cc(-c2ccccn2)no1)N1CC[C@@H]2CCC[C@@H]21	330256837	QIINVIPCPQCVLM-FZMZJTMJSA-N	283.331	2.751	0	50	CFAA	
O=C(c1nc2ccc(F)cc2[nH]1)N1C[C@@H]2CCC[C@H](C2)C1	216460866	JYMIBRCYOOUJOC-GHMZBOCLSA-N	287.338	2.964	0	50	CFAA	
CCN(Cc1cc(CN(C)C)cs1)Cc1nccn1C	215693529	WAIBBVGQZJYSSM-UHFFFAOYSA-N	292.452	2.565	0	50	CFAA	
CC(C)n1cc([C@@H](C)N[C@@H]2c3ccccc3C[C@@H]2O)cn1	370675598	CVPLPIADBLWECW-OAUYIBNBSA-N	285.391	2.773	0	50	CFAA	
Cc1nc([C@H]2CCCN(CCCc3ccccc3)C2)n[nH]1	215914587	DJRLUDOTZUPGPS-INIZCTEOSA-N	284.407	2.925	0	50	CFAA	
COc1ncc(-c2nccn2Cc2ccc(C)c(F)c2)cn1	71661704	GBISKCXNGIVNTI-UHFFFAOYSA-N	298.321	2.845	0	50	CFAA	
CCOC(=O)COc1ccc(OC(F)(F)F)cc1	75914151	SARUWXGWYFAWNQ-UHFFFAOYSA-N	264.199	2.527	0	50	CFAA	
CCCCc1nc(CN2CCc3[nH]cnc3[C@H]2C2CC2)c[nH]1	72154557	RDZVWMLXJVYGGA-QGZVFWFLSA-N	299.422	2.985	0	50	CFAA	
COCc1n[nH]c(=NCc2cc(Cl)ccc2C)s1	341532326	QSYFSLUXEKTWRO-UHFFFAOYSA-N	283.784	2.680	0	50	CFAA	
CN1C[C@@H]2CC[C@H]1CN(Cc1cc(-c3ccccc3)no1)C2	215239435	UPWYLIVCFFGIFL-HOCLYGCPSA-N	297.402	2.868	0	50	CFAA	
CN(C)c1ccc(C(=O)NCCCc2cccnc2)cc1	74554177	PIMHVNAZJMYZHQ-UHFFFAOYSA-N	283.375	2.510	0	50	CFAA	
COc1cccc(C(=O)N2CC[C@H](n3cc(C)cn3)C2)c1C	615059626	KFTNDOPOOMDYIC-AWEZNQCLSA-N	299.374	2.596	0	50	CFAA	
Cc1c[nH]nc1CN1CCC[C@@](CO)(Cc2ccccc2)C1	291344603	WJPNXWIYTVPCNM-GOSISDBHSA-N	299.418	2.535	0	50	CFAA	
Cc1ccccc1C(C)(C)C(=O)N1CCC[C@@H]([C@H](C)N)C1	179218096	KPKBBEBDEUAOPX-LSDHHAIUSA-N	288.435	2.858	0	50	CFAA	
CC(C)(C)OC(=O)NC12CCC(CO)(CC1)CC2	222555742	ULLNOMXSFKLMOU-UHFFFAOYSA-N	255.358	2.596	0	50	CFAA	
Cc1cc([C@H]2CCCCN2C(=O)c2c(C)noc2C)no1	223477817	PFGFALFRKMMWNG-CYBMUJFWSA-N	289.335	2.955	0	50	CFAA	
COc1ccccc1CCCNC(=O)N1C[C@H]2CC[C@H]1C2	426538443	OKRSQDAHNFDGKG-ZFWWWQNUSA-N	288.391	2.822	0	50	CFAA	
O=C(NCc1nc(C2CCCCC2)no1)[C@@H]1CC12CC2	426361230	QXSIZANJXPPTPI-NSHDSACASA-N	275.352	2.534	0	50	CFAA	
Cc1cc(N2CC[C@@H](O)CC(C)(C)C2)nc(C2CC2)n1	296142034	XGDSMECRPBKFDO-CYBMUJFWSA-N	275.396	2.650	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1	239415312	UDUWKOSPPFZGMW-OSLXHZNNSA-N	279.339	2.553	0	50	CFAA	
COC(=O)CCNC1(c2ccccc2)CCCCC1	96026949	CQPGGYVJKBIATJ-UHFFFAOYSA-N	261.365	2.999	0	50	CFAA	
CC1(c2noc(CCc3ccccc3C(N)=O)n2)CCCC1	624758892	GSCFFLOWGOJDBM-UHFFFAOYSA-N	299.374	2.785	0	50	CFAA	
CC(C)C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cccc1	253405859	INLNSPSURYIZEA-OAHLLOKOSA-N	299.374	2.813	0	50	CFAA	
CC[C@@H](C)[S@@](C)=NS(=O)(=O)c1ccc(C)cc1	252482393	DENLOKOXHJOTDO-BDJLRTHQSA-N	273.423	2.914	0	50	CFAA	
CCC1=NO[C@@H](CN2CC(c3nc4ccccc4[nH]3)C2)C1	252497063	PYCNLRQZZAVYBQ-CYBMUJFWSA-N	284.363	2.517	0	50	CFAA	
Cc1nc([C@H](C)n2cccn2)n(Cc2ccc(F)cc2)n1	826589746	RCHRCJCPILWIPM-NSHDSACASA-N	285.326	2.580	0	50	CFAA	
CN1CC[C@H](NC2CCN(c3ccccc3Cl)CC2)C1	584884367	HDDDADWSBOUWOE-AWEZNQCLSA-N	293.842	2.603	0	50	CFAA	
COc1ncc(-c2cn(C)c3c(O)nccc23)cc1C	1875330268	VPOMJAIFOXCBCU-UHFFFAOYSA-N	269.304	2.658	0	50	CFAA	
CC1(C)Cc2cccc(OC[C@H]3C[N@@]3CC3CC3)c2O1	1875378680	IZQZXLPTZXGGSX-RDTXWAMCSA-N	273.376	2.873	0	50	CFAA	
CC[C@@H](SC)c1nc(-c2cc(C)nc(N)c2)no1	952876836	ZCBVLNWZEBOGPM-SECBINFHSA-N	264.354	2.836	0	50	CFAA	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc(C(C)(C)C)no1	952883515	UOKVBELYXURBII-SECBINFHSA-N	297.424	2.987	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=N)N2CCC[C@H]2c2ccsc2)C1	1875278440	ZQXIVOKWMWADLQ-MJBXVCDLSA-N	293.436	2.977	0	50	CFAA	
Cc1cc(NC(=O)N2CC[C@H](c3ccco3)C2)on1	1875257614	SGDICRGHRHVMCJ-JTQLQIEISA-N	261.281	2.597	0	50	CFAA	
C[C@@H](CC[C@@H]1CC1(Cl)Cl)NCCn1ccnc1	888098224	DIQDWIMYXSMTPD-WDEREUQCSA-N	276.211	2.835	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nnc(Br)s1	59268938	FVENMKPZBGIYPA-UHFFFAOYSA-N	280.147	2.648	0	50	CFAA	in-vitro
Cc1ccc([C@H](C)CN2C(=O)N[C@@H](C(C)C)C2=O)cc1	170592615	JDVNNTBTZJAVFF-OCCSQVGLSA-N	274.364	2.675	0	50	CFAA	
COC(=O)c1c(C)[nH]c(C(=O)c2cccs2)c1C	170612708	BBVYQMRXJQBBIV-UHFFFAOYSA-N	263.318	2.711	0	50	CFAA	
O=[S@@](Cc1ccccn1)c1ccc2c(c1)CCC2	170610978	FPINZHBBEUUEQD-SFHVURJKSA-N	257.358	2.878	0	50	CFAA	
Cc1cc(C)c2ccc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)cc2n1	1074588400	JUIBYZHUDIFIJR-USXIJHARSA-N	296.370	2.759	0	50	CFAA	
CCOC(=O)c1cc2ncc(Br)cc2[nH]1	95919853	UIDPTVHTALSVCH-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	in-vitro
Cc1cc(C)cc(CCC(=O)N2CCC[C@H](C(=O)O)C2)c1	190483470	YVEBAXZKFZOKIG-HNNXBMFYSA-N	289.375	2.559	0	50	CFAA	
COC1CCC(NC[C@H]2CCO[C@@H]2C(C)(C)C)CC1	190419797	GHPKWBNQWOEKBU-URGYJCLVSA-N	269.429	2.985	0	50	CFAA	
Cc1ncc(C(=O)Nc2cccc(C(=O)O)c2)c(C(C)C)n1	192871499	OTEQRDBELDFVIB-UHFFFAOYSA-N	299.330	2.859	0	50	CFAA	
Cc1cc(C[C@@H](C)N[C@@H]2CCCc3occc32)n[nH]1	193029687	SMWCJZMZVYIIAW-QMTHXVAHSA-N	259.353	2.909	0	50	CFAA	
CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1nccn1C	1506405945	OYKBFWMSDAUMLU-SFHVURJKSA-N	297.402	2.860	0	50	CFAA	
CC[C@H](O)CCNC(=O)c1cc(F)c(Cl)cc1F	156296239	CLJMAJKSRIPKFM-ZETCQYMHSA-N	277.698	2.509	0	50	CFAA	
Cn1cc(CN2CCC[C@@H](Nc3ccc(F)cc3)C2)cn1	12708534	OWOCDFIDFLBRSN-MRXNPFEDSA-N	288.370	2.636	0	50	CFAA	
Cc1ccc(-c2n[nH]cc2CNCC2(C)COC2)cc1C	15073211	GVWNNWFBLHBBHR-UHFFFAOYSA-N	285.391	2.820	0	50	CFAA	
Fc1ccc([C@H]2NC(S)=NC3=C2N2CCC3CC2)cc1	19117656	SYWOYULYYTYSIU-GFCCVEGCSA-N	289.379	2.693	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]1(CN)CC1CC1	169804701	WDVGMVSGYYJQKE-CQSZACIVSA-N	254.374	2.515	0	50	CFAA	
Cc1c(C(=O)N2CCc3ccncc32)cnn1C1CCCC1	1645673857	RWKFWUMCLYEURE-UHFFFAOYSA-N	296.374	2.905	0	50	CFAA	
CC(C)c1nccc(-c2nccn2[C@@H]2CCCN(C)C2)n1	1857702085	ZFNLMUQDMRIFRV-CYBMUJFWSA-N	285.395	2.730	0	50	CFAA	
CN1C[C@@H](Cn2ccnc2-c2cccc3cc[nH]c23)CC1=O	1857679273	RFWNKVWWLUZIOM-LBPRGKRZSA-N	294.358	2.510	0	50	CFAA	
CC(=O)N1CC[C@H](COC(=O)c2ccc(C)cc2Cl)C1	225423561	MUVMXEQGBURJTN-LBPRGKRZSA-N	295.766	2.674	0	50	CFAA	
O=C(N[C@@H](CO)c1cccc(Cl)c1F)c1ccco1	252501517	UGZDFNINPXKTLM-JTQLQIEISA-N	283.686	2.536	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1cccc2cccnc12	263518886	PYCXDIJAJGAFIG-YPMHNXCESA-N	298.342	2.560	0	50	CFAA	
CC(C)(C)Nc1nnc(-c2n[nH]c3c2CCCC3)o1	1119531595	JUUITDHZBRGNAJ-UHFFFAOYSA-N	261.329	2.549	0	50	CFAA	
CN(C)c1nc(CN[C@@H]2CCCC23CCOCC3)cs1	225733344	TWZVWPNFPSBKED-CYBMUJFWSA-N	295.452	2.648	0	50	CFAA	
C1=C(CN2CCC[C@@H](CN3CCOCC3)C2)CCCC1	450402663	KXZAIFQVIRMQQD-KRWDZBQOSA-N	278.440	2.531	0	50	CFAA	
Cc1ncc(CN(C)Cc2ccc(C(=O)O)cc2F)s1	400004964	COBNJJYIQXWYTO-UHFFFAOYSA-N	294.351	2.921	0	50	CFAA	
CCCCN(CC)C(=O)c1ccc([S@](C)(=N)=O)cc1	2325779305	WXNWLFHSAPSUQI-LJQANCHMSA-N	282.409	2.984	0	50	CFAA	
C=CC(=O)N1CCC[C@H](c2cc(F)c(F)c(OC)c2)C1	2325887236	ZBYOIGTZQBXWSA-JTQLQIEISA-N	281.302	2.865	0	50	CFAA	
CCC(CC)NC(=O)c1ccc(OC)cc1OC	39012	DCBVPQQCKQTUIM-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	
O=C(CSc1ccccn1)Nc1ccc(C(=O)O)cc1	41276	KBQAPULSWJVZOU-UHFFFAOYSA-N	288.328	2.511	0	50	CFAA	
CCn1c(N)c(C(=O)N2CCCCC2)sc1=S	203964	ZPFFCCWMGFBOSX-UHFFFAOYSA-N	271.411	2.507	0	50	CFAA	
CC(=O)Nc1cc(NC(C)=O)c(CC(C)C)s1	291806	OONCSHZYUWEPAC-UHFFFAOYSA-N	254.355	2.863	0	50	CFAA	
CCOC(=O)[C@@H](CC)n1cnc2sc(C)c(C)c2c1=O	306765	SDWTZDCBAQFHRH-SNVBAGLBSA-N	294.376	2.589	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1C	307435	IOAIWLLDWWSQRR-UHFFFAOYSA-N	288.391	2.938	0	50	CFAA	
CC[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1	368822	YTDUYMSACWVVTD-SNVBAGLBSA-N	274.349	2.801	0	50	CFAA	
COC(=O)c1cccc2c1C(=O)c1ccccc1CC2	393223	FQGUWPSMLGKMGY-UHFFFAOYSA-N	266.296	2.803	0	50	CFAA	
CCC[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1	443657	ZFQZOAIPDDWHKX-CQSZACIVSA-N	260.381	2.771	0	50	CFAA	
COC(=O)Cc1ccc(NC(=O)c2cccs2)cc1	618971	ZXFMMERKQCFKHI-UHFFFAOYSA-N	275.329	2.716	0	50	CFAA	
Cc1ccc(OCCOCCN(C)C)c(Cl)c1	2822176	GPIQFBCNVRJQTB-UHFFFAOYSA-N	257.761	2.605	0	50	CFAA	
CCCCC[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)O	2565426	NSDQBEBMMGYYSM-VXGBXAGGSA-N	270.373	2.652	0	50	CFAA	biogenic
COCCSc1ccccc1C(=O)N1CCCC1	2865289	LYHKRNFOUOMDOP-UHFFFAOYSA-N	265.378	2.661	0	50	CFAA	
CCc1ccc(CNC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	2868892	ORQKMANGLIADRO-LSDHHAIUSA-N	289.375	2.756	0	50	CFAA	
COCCNCCOc1ccc(C(C)C)c(C)c1	3002154	OHZAFAVPOPZMPE-UHFFFAOYSA-N	251.370	2.733	0	50	CFAA	
Cc1ccc(C(=O)COC(=O)c2ccc(O)cc2)cc1	1383655	GRUXJWYGYWTMNW-UHFFFAOYSA-N	270.284	2.740	0	50	CFAA	
O=S(=O)(c1ccc(Cl)c2ccccc12)n1cccn1	8714888	MIEWGWZPKGVZIG-UHFFFAOYSA-N	292.747	2.927	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1	100744836	WYGYGYHPRDKASH-OVAAFMSASA-N	295.338	2.591	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1F	20398981	CTPARPZWSAEMTR-LLVKDONJSA-N	286.306	2.583	0	50	CFAA	
Cc1ccccc1[C@@H](c1ccccc1)N1CCNCC1	22122414	IZNRYBFUKJNNLH-GOSISDBHSA-N	266.388	2.990	0	50	CFAA	
COCc1nc(C2CC2)nn1-c1cc(Cl)ccc1OC	65526506	OPVKREUVFHAKLG-UHFFFAOYSA-N	293.754	2.953	0	50	CFAA	
O=C(CCO)N(Cc1cccc2ccccc12)C1CC1	67757571	OADYGMCSJXYKBA-UHFFFAOYSA-N	269.344	2.713	0	50	CFAA	
Cc1nn(C)cc1NC(=O)c1ccc(-c2ccco2)nc1C	172765175	MRAFNZLRFJNZRT-UHFFFAOYSA-N	296.330	2.944	0	50	CFAA	
COc1cccc(C(=O)NOCc2ccccc2)c1OC	2798606	QQRWCEKAWHGZTR-UHFFFAOYSA-N	287.315	2.565	0	50	CFAA	
CCc1ncc(CN2CCC[C@]3(CCCO3)CC2)cn1	216093223	VQKORNHTNASSLR-INIZCTEOSA-N	275.396	2.574	0	50	CFAA	
Cc1ncc(NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2CC3)cn1	333875585	SUMKUFHVFWHRQN-RWMBFGLXSA-N	272.352	2.509	0	50	CFAA	
Cn1cc(C(=O)N2CC[C@@H](O)CC23CCC3)c2ccccc21	335038051	KJEGISNBTJBGTO-CYBMUJFWSA-N	298.386	2.698	0	50	CFAA	
CCCc1cc(NC[C@@H]2CC(CC)=NO2)n2nccc2n1	72473162	PKNLSYNJVDYBFI-ZDUSSCGKSA-N	287.367	2.649	0	50	CFAA	
CC(C)O[C@@H]1CCN(C(=O)N[C@@H]2CCc3ccccc32)C1	335463449	UXJSOETXOOXCNZ-GDBMZVCRSA-N	288.391	2.883	0	50	CFAA	
Cc1cc[nH]c1C(=O)N1CC=C(c2ccccc2)C1	336152407	OHBAKBOBEHHMSC-UHFFFAOYSA-N	252.317	2.863	0	50	CFAA	
CCSCCNc1nc(C(C)C)nc2c1cnn2C	72140235	XDLDSOSPVQMQIP-UHFFFAOYSA-N	279.413	2.652	0	50	CFAA	
CCCCNC(=O)c1ccc(Br)c(OC)c1	38537120	BFVPFPIKPIPCKQ-UHFFFAOYSA-N	286.169	2.988	0	50	CFAA	in-vitro
COCCOCC(=O)N1CCCC[C@H]1c1ccc(F)cc1	77555770	XPKRMQKXDMHSPN-HNNXBMFYSA-N	295.354	2.542	0	50	CFAA	
O=C(NCC[C@H]1CCCCO1)c1ccc(F)cc1F	181527134	ZAWGMRBGAJTBRB-LLVKDONJSA-N	269.291	2.654	0	50	CFAA	
CCOc1ncc(C)cc1NC1CCC(C(=O)O)CC1	263429452	RRDCIGXVSVWYPL-UHFFFAOYSA-N	278.352	2.844	0	50	CFAA	
O=C(Nc1ccc2nc(C3CC3)sc2c1)[C@H]1CCNC1	178464766	ZWECICSWWUVHPH-JTQLQIEISA-N	287.388	2.722	0	50	CFAA	
Cc1nn(C)cc1-c1ccnc(NCc2ccc(F)cc2)n1	48234007	HEGYLEAHLLBHHV-UHFFFAOYSA-N	297.337	2.937	0	50	CFAA	
CCCc1cc(C(=O)N[C@H]2COC3(CCCCC3)C2)[nH]n1	91847106	KDNBWUFGLIJWIT-CYBMUJFWSA-N	291.395	2.584	0	50	CFAA	
COc1ccc2c(c1)/C(=C\c1ccncc1)C(=O)N2	148472644	AXUOLMPHNRLWPJ-MDWZMJQESA-N	252.273	2.583	0	50	CFAA	
c1ccc(N(C[C@@H]2CNCCO2)c2ccccc2)cc1	95918162	GFOOQWJOXNYXEP-KRWDZBQOSA-N	268.360	2.813	0	50	CFAA	
COCCCN1CCC[C@@H](c2nccn2CC2CCC2)C1	95359297	MBFUOROPAUDQLO-MRXNPFEDSA-N	291.439	2.899	0	50	CFAA	
COCCc1noc(C[C@@H]2CCc3ccccc32)n1	96141553	FLALTVFITMTRKX-LBPRGKRZSA-N	258.321	2.531	0	50	CFAA	
COCc1nc(-c2cccnc2)nn1C1CCCCC1	95382163	AYSYLJZYHXMATB-UHFFFAOYSA-N	272.352	2.992	0	50	CFAA	
COc1cccc(-c2ccc(F)c(C(N)=O)c2)c1OC	96139418	NUNJYLOYVRLRCS-UHFFFAOYSA-N	275.279	2.609	0	50	CFAA	
CCCOC[C@@H]1CCN(c2nnc(C3CCC3)o2)C1	95373634	LIHRACJGSNBPEX-LLVKDONJSA-N	265.357	2.590	0	50	CFAA	
O=C(O)c1ccnc(-c2ccc(OC(F)(F)F)cc2)n1	242687720	USKFPADFTYNZFL-UHFFFAOYSA-N	284.193	2.740	0	50	CFAA	
COc1cccc(C(=O)N(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c1	245339147	QVKASAJOZZFGTE-RBSFLKMASA-N	289.375	2.581	0	50	CFAA	
Oc1ccc(CN(CCN2C[C@H]3CC[C@@H]2C3)C2CC2)cc1	252485255	GPQJTWJGTUIDGJ-DOTOQJQBSA-N	286.419	2.841	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299739551	PYYNJPQRHOJFGU-LLVKDONJSA-N	278.421	2.697	0	50	CFAA	
C[C@H](C(=O)O)n1cc(-c2cccc3c2OC(F)(F)O3)cn1	534662705	DYZFEIDGTITRCB-SSDOTTSWSA-N	296.229	2.517	0	50	CFAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2cnns2)C1	299779743	AMAJZCQARNMLMN-NOZJJQNGSA-N	280.397	2.971	0	50	CFAA	
CCOCCN1CCN(c2cccc(OC)c2)C(C)(C)C1	823331707	NCDUQRDMOBQAGZ-UHFFFAOYSA-N	292.423	2.632	0	50	CFAA	
CSc1cccc(CNC(=O)c2cc(C)nc(C)n2)c1	824941209	PBCKTUJHYMPTLP-UHFFFAOYSA-N	287.388	2.745	0	50	CFAA	
Cc1ccccc1Cn1ncnc1CCCc1cn[nH]c1	825236180	NVSKHFTXIQTSAO-UHFFFAOYSA-N	281.363	2.533	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCc1nc2ccccc2n1C	584884932	QJGBPKKQNMYHOE-CYBMUJFWSA-N	297.406	2.511	0	50	CFAA	
O=C1CCC2(CCN1)CCN(CCCC(F)(F)F)CC2	670452403	DWHJXWPEMOHKSP-UHFFFAOYSA-N	292.345	2.711	0	50	CFAA	
Cc1c(C(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)ccn1C	753012968	NPDPCYPPWIECLO-LLVKDONJSA-N	297.358	2.569	0	50	CFAA	
C=CC(=O)N(Cc1cccc(CC)c1)CC1OCCCO1	1875381623	BIRBUWLGUFPZPR-UHFFFAOYSA-N	289.375	2.527	0	50	CFAA	
C[C@H](CC1CCC1)NCc1cc2c(nc1O)CCC2	1875262766	JTPRATSOTZKGDP-LLVKDONJSA-N	260.381	2.944	0	50	CFAA	
C[C@@H]1CNCC[C@@H]1CNC(=O)NC1CCCCCCC1	1875274234	WVGNAOIDSYYHDD-ZIAGYGMSSA-N	281.444	2.644	0	50	CFAA	
C=CC(=O)N[C@@H]1CC(C)(C)[C@H]1OCc1ccccc1	1776006415	VLQFEFSXOCPPBA-HIFRSBDPSA-N	259.349	2.673	0	50	CFAA	
CC[C@H](C)[C@H](NC(=O)Cc1cccnc1)C(F)(F)F	277699826	MPOJFKSEHNOSDZ-CABZTGNLSA-N	274.286	2.717	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(CC(=O)O)cc2C1	91303248	GWWGBEWIQQTBEL-UHFFFAOYSA-N	291.347	2.607	0	50	CFAA	in-vitro
Nc1nc(Cl)cc(N2CC[C@H](c3ccccc3)C2)n1	110436413	IHYRXUZFRTWHAV-NSHDSACASA-N	274.755	2.706	0	50	CFAA	
CCCN1CCC(N(C)Cc2ncc([C@H](C)O)s2)CC1	585085288	LTEXXCVNSXCRPG-LBPRGKRZSA-N	297.468	2.503	0	50	CFAA	
CCOc1ccc(CNC(=O)[C@@H]2CCCO[C@@H]2C)cc1F	191363512	PKHUCLXXGHNIKM-DGCLKSJQSA-N	295.354	2.656	0	50	CFAA	
Cc1noc([C@@H]2COCCN2Cc2cc(Cl)cs2)n1	194486224	TVMYYRZMKZOJCF-NSHDSACASA-N	299.783	2.666	0	50	CFAA	
O=C(Nc1ncc(-c2cnccn2)s1)[C@@H]1CC=CCC1	574974165	BHRAGAHAZDVDMS-SNVBAGLBSA-N	286.360	2.895	0	50	CFAA	
COCc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1	767428698	LKWNASROFYVUTR-UHFFFAOYSA-N	281.319	2.552	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(CCOCc2ccccc2)C1	91441467	YEWVJDFGCZXGLC-QGZVFWFLSA-N	291.391	2.780	0	50	CFAA	
COc1ccc(-c2cnc3nncn3c2)c2ccc(C)nc12	1506398754	XAXMCKOZTAPOAA-UHFFFAOYSA-N	291.314	2.657	0	50	CFAA	
O=C(Cc1ccc(F)cc1Cl)NC[C@H]1CC1(F)F	1857683056	AHOONOCVXXBPIK-MRVPVSSYSA-N	277.673	2.793	0	50	CFAA	
Cc1ccc(CN(Cc2nc(C(=O)O)co2)C2CC2)s1	1529190694	MHJXGORJSAAOEA-UHFFFAOYSA-N	292.360	2.907	0	50	CFAA	
C[C@H](O)CN(Cc1cccc(Cl)c1Cl)C[C@H](C)O	757488	PFJLXTCPXDZCLR-UWVGGRQHSA-N	292.206	2.557	0	50	CFAA	
CN(CCc1cnn(C)c1)Cc1cccc(Cl)c1	215674917	JKVFAOXEEKLOGN-UHFFFAOYSA-N	263.772	2.748	0	50	CFAA	
O=C(CC1=CCCC1)N1CCC[C@]2(CCc3c[nH]nc32)C1	1775978733	HTWWCDUTOIIEIX-KRWDZBQOSA-N	285.391	2.717	0	50	CFAA	
CC(C)(C)n1ccc(C(=O)N2CCC(C3(O)CC3)CC2)c1	1772811672	XEDZZFJFGMCEQT-UHFFFAOYSA-N	290.407	2.620	0	50	CFAA	
CC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1nccs1	5633295	YRPKODIXTILWAX-WDEREUQCSA-N	294.376	2.616	0	50	CFAA	
C[C@H](NC(=O)Cc1ccccc1Cl)[C@@H]1CCCO1	12383284	IDQHQCGSJFRAHH-GWCFXTLKSA-N	267.756	2.566	0	50	CFAA	
CCCCNC(=O)c1cccc(NC(=O)c2ccncc2)c1	12406087	FZKOQSKIAADLPN-UHFFFAOYSA-N	297.358	2.864	0	50	CFAA	
C[C@@H]1C[C@](CCN)(Cc2ccccc2)[C@@H](C)CN1C	13510387	RYJLDVIZDHEQLN-ZMSDIMECSA-N	260.425	2.924	0	50	CFAA	
CN1CCC(Cn2ccnc2-c2ccc3c[nH]nc3c2)CC1	1875248264	GYRFNEQCKMBLGV-UHFFFAOYSA-N	295.390	2.768	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3ccn4ccnc4c3)cc2)CN1	1875242946	JGONCTBCTJIRDX-HNNXBMFYSA-N	277.327	2.605	0	50	CFAA	
CC(C)c1nc(CN2C[C@@H](C)OC[C@@H]2C)cs1	225175457	PNHZXMRDUMHLBH-WDEREUQCSA-N	254.399	2.876	0	50	CFAA	
O=C(CCC1CCC1)NCc1ccc(C(=O)O)s1	263215622	OAWKNJFUEMPKCN-UHFFFAOYSA-N	267.350	2.643	0	50	CFAA	
CSC1=NC(C)(C)Cc2cc3c(cc21)OCCO3	1424384	XJDVKIYNBJDENQ-UHFFFAOYSA-N	263.362	2.902	0	50	CFAA	
Cc1nn(C)c(C)c1-c1cccc([C@@H](O)Cn2ccnc2)c1	2325807974	PLEADWDSBLWPPU-INIZCTEOSA-N	296.374	2.634	0	50	CFAA	
O=C(Nc1ncc(C2CC2)o1)[C@H]1C[C@H]2C[C@@H](O)C[C@H](C2)C1	2325812118	QLYFDBHTPTWXEG-NIFPGPBJSA-N	290.363	2.678	0	50	CFAA	
Cc1nn(C)c(Oc2ccccc2Cl)c1C=O	2027630	MOPIAUUKUNNRSU-UHFFFAOYSA-N	250.685	2.987	0	50	CFAA	
COc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1OC	29914	VWHVGMCLBFBLCT-LLVKDONJSA-N	263.337	2.576	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1	432288	NNDNMBWRQWNOCZ-UHFFFAOYSA-N	296.370	2.704	0	50	CFAA	
COC(=O)C1=C(C)N(c2ccc(C(F)(F)F)cc2)C(=O)C1	512159	SZLCJOOKYXEIFN-UHFFFAOYSA-N	299.248	2.889	0	50	CFAA	
CCOC(=O)CCC(=O)c1ccc(SC)cc1	2378941	VQCJYTUKLNFVHR-UHFFFAOYSA-N	252.335	2.935	0	50	CFAA	
Brc1ccc(OC2CCNCC2)cc1	2527208	KELAIWLMVFYRJD-UHFFFAOYSA-N	256.143	2.580	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1c[nH]c2ccccc12	2580920	SORQKPVCWGOPQX-GFCCVEGCSA-N	290.319	2.818	0	50	CFAA	
Cc1ccccc1NC(=S)N1C[C@@H](C)O[C@H](C)C1	2816776	MXJXCNQKNTXSRO-VXGBXAGGSA-N	264.394	2.801	0	50	CFAA	
CC(C)Cc1cc(C(=O)NCc2ccccc2)no1	3909054	HQIRXBBXIQOPAO-UHFFFAOYSA-N	258.321	2.803	0	50	CFAA	
C[C@]1(C(=O)Nc2cccc(F)c2)Cc2ccccc2C(=O)O1	4186518	QDGATJRMNJKYQO-QGZVFWFLSA-N	299.301	2.936	0	50	CFAA	
COc1cccc(NC(=O)c2cccc(OC(C)=O)c2)c1	4840953	HQIZGYYUUBVNEJ-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
O=C(NCc1nc(-c2ccccc2)no1)c1ccccc1	6660346	WOONPODIARHBNU-UHFFFAOYSA-N	279.299	2.667	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCC2)c2ccccc12	6743490	MGEQLFHNZOYOFW-UHFFFAOYSA-N	291.372	2.633	0	50	CFAA	
COc1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)cc1	20118011	JVWRRBCVSDUHFD-ZIAGYGMSSA-N	279.380	2.573	0	50	CFAA	
COCCOc1ccc(NC(=O)c2ccccc2)cc1	14646233	VIPQKXOGTZWAAN-UHFFFAOYSA-N	271.316	2.964	0	50	CFAA	
CN(c1ccccc1)S(=O)(=O)Cc1ccccc1F	10287450	CIKOOZVWOXOJJK-UHFFFAOYSA-N	279.336	2.792	0	50	CFAA	
CCOc1ccc(-c2ncc[nH]2)cc1COC(C)=O	67817761	JGJMBJXLYHEKRY-UHFFFAOYSA-N	260.293	2.539	0	50	CFAA	
CCOC(=O)N1CCN(C/C(C)=C/c2ccccc2)CC1	61707503	VBKXUROPLKYGPJ-FYWRMAATSA-N	288.391	2.864	0	50	CFAA	
CCOC(=O)C(=O)c1cc(C(F)(F)F)ccc1F	75903382	DAORGVRCFOJTQE-UHFFFAOYSA-N	264.174	2.590	0	50	CFAA	
COC(=O)c1c[nH]c2cc(F)c(Br)c(F)c12	309507761	MOUSARQORXOTFT-UHFFFAOYSA-N	290.063	2.995	0	50	CFAA	
CCCC[S@@](=O)C[C@@H](O)COc1ccc(Cl)cc1	23114684	RAKXFUIHQRWVOI-SGTLLEGYSA-N	290.812	2.629	0	50	CFAA	
Nc1nc2c(s1)[C@@H](c1cc3ccccc3o1)CC(=O)NC2	65462000	SNUZLLSLXHOWSL-SECBINFHSA-N	299.355	2.623	0	50	CFAA	
Cn1cccc1C(=O)N1CCC(c2ccc(F)cn2)CC1	606445436	MNDOIIBINWAWRN-UHFFFAOYSA-N	287.338	2.579	0	50	CFAA	
CCN(Cc1cnc(C(C)C)nc1)C1CCOCC1	216092666	FRODMXAJBJVJKL-UHFFFAOYSA-N	263.385	2.601	0	50	CFAA	
Cc1nc(CN(C)C(=O)c2conc2C2CC2)cs1	329546078	ZYHBMLWWJOUTDT-UHFFFAOYSA-N	277.349	2.589	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN[C@H](c2ccc(F)cc2)C1	34781551	CFBUTNFXRFULBP-ZDUSSCGKSA-N	280.343	2.707	0	50	CFAA	
COCC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1	72156536	DYLDIQLVYVGKGL-DLBZAZTESA-N	280.456	2.609	0	50	CFAA	
CNCc1cnn(-c2ccc(C(F)(F)F)cc2)c1	128904771	NSDKDGOAMRWUEK-UHFFFAOYSA-N	255.243	2.611	0	50	CFAA	
C[C@H]1CCCN(C)N1C(=O)c1cc(F)ccc1Cl	199301465	GDMSOBFNIRNLKH-VIFPVBQESA-N	270.735	2.950	0	50	CFAA	
CCn1ncnc1CCn1c(C)cc2ccccc21	91665268	HOQUTJXZNQLYGW-UHFFFAOYSA-N	254.337	2.804	0	50	CFAA	
CCOc1ccccc1-c1ccc(CC(N)=O)cc1	96138434	GIPXHTORYGISFU-UHFFFAOYSA-N	255.317	2.780	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1ccc(C(N)=O)cc1)C2	91587034	CMWDGHTZFPJBHS-ZDUSSCGKSA-N	297.354	2.588	0	50	CFAA	
CC1(C)CN(C(=O)c2cncnc2)C[C@@H]1c1ccccc1	336015094	HZELOZOSWKOLMK-OAHLLOKOSA-N	281.359	2.742	0	50	CFAA	
c1cc(OCCN2CCCC2)ccc1C[C@@H]1CCCO1	91535324	IUVKCVPMECYIKY-KRWDZBQOSA-N	275.392	2.883	0	50	CFAA	
CCc1nc(CN(C)[C@H]2CCCc3ccccc32)n[nH]1	244796123	RTITVFLYBTZPRU-AWEZNQCLSA-N	270.380	2.877	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)c(C)n1C1CC1	299739573	QHMRSKNINZPGKP-TZMCWYRMSA-N	289.423	2.639	0	50	CFAA	
O=C(O)[C@@H](O)c1cc(Cl)c(OC(F)F)c(Cl)c1	263625161	XHHUWZZOFABTLG-LURJTMIESA-N	287.045	2.713	0	50	CFAA	
Cc1cc(C(=O)NCCCC[C@H]2CCCO2)cc(C)n1	825261486	SRJPANADQAWXBU-HNNXBMFYSA-N	276.380	2.778	0	50	CFAA	
COc1cc(OC2CCNCC2)ccc1Br	675050428	IEWRAFDKGRUVFN-UHFFFAOYSA-N	286.169	2.589	0	50	CFAA	
CCOC(=O)c1cc(C)nc2c1c(C)nn2C(C)(C)C	1875253375	IVJBWINYZABDQA-UHFFFAOYSA-N	275.352	2.980	0	50	CFAA	
N=c1[nH]n(C(=O)Cc2cccc(Cl)c2)c2ccccc12	1875340615	KOZFSOHWDUJHQU-UHFFFAOYSA-N	285.734	2.985	0	50	CFAA	
CCN1C(=O)N[C@H]2C[C@@]1(c1ncco1)Oc1cccc(C)c12	1875319456	CZFVIUFMUOURFG-ZBEGNZNMSA-N	299.330	2.705	0	50	CFAA	
Cc1[nH]ccc1C(=O)Nc1cccc(-c2cnc[nH]2)c1	952982912	RRJNSKYZIVNRMJ-UHFFFAOYSA-N	266.304	2.966	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)Cc2ccc(F)cc2)cc1	16579584	ZWMYMPRLIATNFM-UHFFFAOYSA-N	293.363	2.754	0	50	CFAA	
Cn1ccc2c(NC(=O)N3C[C@H](F)[C@H](F)C3)cccc21	1425263447	ZHISFKSBLUQQCM-PHIMTYICSA-N	279.290	2.702	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN[C@@H](C)CC2CC2)c(C)c1	19758111	AKBFESUUCTTYRR-HOCLYGCPSA-N	277.408	2.821	0	50	CFAA	
C[C@H](CNCc1nc(-c2ccccc2)c[nH]1)Cn1ccnc1	170085176	IKDNMCUJKJNFTQ-CQSZACIVSA-N	295.390	2.699	0	50	CFAA	
Cc1nc(NC(=O)C[C@H]2CCCCC2(C)C)nn1C	408115757	QJUBXAHVACATGM-LLVKDONJSA-N	264.373	2.669	0	50	CFAA	
C[C@H](OC1CCCCCC1)C(=O)N1CCC[C@H](C)[C@@H]1CN	225468923	IJBQZKABNJKJFI-DZKIICNBSA-N	296.455	2.700	0	50	CFAA	
COCCCN(C)C(=O)N1CCC[C@H]1c1cccc(C)n1	190784181	UELJFDUIPGSZQM-HNNXBMFYSA-N	291.395	2.615	0	50	CFAA	
Cc1cnccc1N1CCC(OC[C@@H]2CCCO2)CC1	192672231	MVPBOIYNDUIAPB-HNNXBMFYSA-N	276.380	2.554	0	50	CFAA	
CN1CCC(C)(CNCc2cccn2C2CC2)CC1	585086716	BQKSZODWMPCUAQ-UHFFFAOYSA-N	261.413	2.645	0	50	CFAA	
O=C(NCc1cc(=O)cc[nH]1)[C@@H]1CC[C@H]2CCCC[C@H]2C1	585088222	PNNOMFVEXSIVKR-HZSPNIEDSA-N	288.391	2.598	0	50	CFAA	
Cc1cc(C)cc(CN2CCNC(=O)C23CCCC3)c1	1506426584	IBLSPFRELPLZBT-UHFFFAOYSA-N	272.392	2.548	0	50	CFAA	
COc1ccc(C2=NNC(=O)CC2)cc1C(C)(C)C	155474	JQBMXGBBEVCDIC-UHFFFAOYSA-N	260.337	2.607	0	50	CFAA	
CCC(CC)c1cc(C(=O)Nc2cnccn2)on1	126985627	LBXYQQRCXLHEOP-UHFFFAOYSA-N	260.297	2.621	0	50	CFAA	
C[C@@H](CNC(=O)C12CC1C2)Oc1cccc(Cl)c1	1875362186	UWOOUBCSTCGOLR-IPWFMCSPSA-N	265.740	2.634	0	50	CFAA	
CC(C)(C)C(=O)Nc1cccnc1Br	21984994	OJKTYVHGJIIHLX-UHFFFAOYSA-N	257.131	2.829	0	50	CFAA	in-vitro
O=C(N[C@@H]1CCCN(CCc2ccccc2)C1)c1ccoc1	12226228	TUFSJEQFHLWOCQ-QGZVFWFLSA-N	298.386	2.717	0	50	CFAA	
CCOc1cc(/C=C/C(=O)O)cc(OCC)c1OCC	12411416	IZSUXLGBTOASSA-BQYQJAHWSA-N	280.320	2.981	0	50	CFAA	biogenic,in-vitro
CO[C@@H]1CCCN(CCN2CC[C@@H](c3ccccc3)C2)C1	19228968	FIJPMISJQKYIGK-QZTJIDSGSA-N	288.435	2.587	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(C(=O)CCC(F)(F)F)C2)n1	1857704245	KEGIAHVSZFDXEE-NSHDSACASA-N	289.301	2.616	0	50	CFAA	
Cc1ccc(-c2nccn2C[C@H]2Cc3nnc(C)n3C2)s1	1875246111	YYWMIJZUOYBSBX-GFCCVEGCSA-N	299.403	2.692	0	50	CFAA	
O=C(c1ccnc2ccncc12)N1CCc2ccc(F)cc21	225391589	XZJRHPMDSYYDBU-UHFFFAOYSA-N	293.301	2.972	0	50	CFAA	
O=C(Cc1cccc(C(=O)O)c1)N[C@@H]1CCCc2occc21	262193450	NPNQIXYRYMDQBO-CQSZACIVSA-N	299.326	2.714	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCC1=CCCCC1	100293611	IBFHJIIKIQBQFW-ZQDZILKHSA-N	271.360	2.684	0	50	CFAA	
COc1cc(OC)c(NC(=O)n2ccnc2)cc1Cl	399214	ZHNBATNCSWAHIA-UHFFFAOYSA-N	281.699	2.634	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](CO)CC[C@@H]2C)c(Cl)c1	225428089	WQHCBUDMYOUSNM-NWDGAFQWSA-N	281.783	2.881	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H](CO)CC[C@H]2C)c(Cl)c1	225428172	WQHCBUDMYOUSNM-VXGBXAGGSA-N	281.783	2.881	0	50	CFAA	
CCCCN(C)CCOCCOc1ccccc1	3461167	QCRMEFWCEOCIEZ-UHFFFAOYSA-N	251.370	2.814	0	50	CFAA	
Cc1cc(CN2CCC[C@H]2Cn2ccnc2)cs1	295541440	XLDHHCWLWBJLHX-AWEZNQCLSA-N	261.394	2.918	0	50	CFAA	
Cc1ccccc1NC(=O)N1CC[C@H]([C@H]2CCOC2)C1	336354605	GTJMWCMXESBWMA-KBPBESRZSA-N	274.364	2.885	0	50	CFAA	
C[C@@]1(C(=O)O)CCCN1C(=O)[C@@H]1CCC=CCCC1	718982225	JEPRAXKUXHREIA-DOMZBBRYSA-N	265.353	2.589	0	50	CFAA	
Cc1cc(CN2Cc3ccc(C(=O)O)cc3C2)sn1	901646222	LJBSCAZSQSNHLG-UHFFFAOYSA-N	274.345	2.666	0	50	CFAA	
COC(=O)CCCc1nc(-c2ccns2)cs1	864097351	UCHBLPKIXQUATK-UHFFFAOYSA-N	268.363	2.762	0	50	CFAA	
CCCCC[C@H](C)CC(=O)N1CC[C@@H]2NC(=O)CC[C@@H]2C1	855680094	JQFLGWXOSLFXIL-ZNMIVQPWSA-N	294.439	2.720	0	50	CFAA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1	270061	YBYYJJDHCDTTBX-QMMMGPOBSA-N	279.814	2.822	0	50	CFAA	
CCCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1	4549827	QZUSSQMYXCOPAT-UHFFFAOYSA-N	278.308	2.715	0	50	CFAA	
COc1ccccc1C(=O)N[C@@H](C)c1ccncc1	4750034	BMOHNHZIUJFIEN-NSHDSACASA-N	256.305	2.581	0	50	CFAA	
Cc1nn(C)cc1C(=O)NC[C@@H]1CCCc2ccccc21	113022329	KMMWHGHTCVCJFW-AWEZNQCLSA-N	283.375	2.578	0	50	CFAA	
CC(C)(C)c1ncc2c(n1)CN(c1ncccc1F)C2	67964999	RDYNRHUVXKVNFJ-UHFFFAOYSA-N	272.327	2.828	0	50	CFAA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cc1cccnc1	67714474	AUBVKEFKYAZLRX-UKRRQHHQSA-N	256.349	2.746	0	50	CFAA	
CC[C@H](C)Oc1ccc(CNCCNC(C)=O)cc1Cl	55211353	AZGDLHYGGGVKRS-NSHDSACASA-N	298.814	2.743	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNCC[C@H]1c1ccccc1	66054980	QRWXTRAEXJUHPC-AWEZNQCLSA-N	276.380	2.958	0	50	CFAA	
CCC1=NO[C@@H](CNCc2nc3ccc(C)c(C)c3[nH]2)C1	67713597	RIPGGGAQJIDESC-CYBMUJFWSA-N	286.379	2.824	0	50	CFAA	
CC(C)CN1CCN(CCCC2CCCC2)C[C@@H]1CCO	20776102	XVCOYKJKAIAETF-SFHVURJKSA-N	296.499	2.981	0	50	CFAA	
Nc1nc2c(s1)[C@H](c1ccccc1Cl)CC(=O)N2	32091965	HDFSREBKFFMHFS-ZETCQYMHSA-N	279.752	2.853	0	50	CFAA	
CCN1CC[C@H](CN(C)Cc2cccc3cc[nH]c23)C1	215893837	QAOAHNSIJLNRCB-CQSZACIVSA-N	271.408	2.942	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2ccoc2)cnn1C(C)(C)C	330519087	YLAFJDBIEJIFKO-UHFFFAOYSA-N	275.352	2.812	0	50	CFAA	
CC(C)c1nccc(N2CCOC[C@H](C3CCC3)C2)n1	368179088	MGYBAMQFMGKWOO-CQSZACIVSA-N	275.396	2.853	0	50	CFAA	
Cn1cncc1C(=O)N1CCCSc2ccccc21	335166984	JOMNGZLWYNEFEU-UHFFFAOYSA-N	273.361	2.563	0	50	CFAA	
COc1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1	71376180	IWRKBQOLMYAXHA-UHFFFAOYSA-N	285.299	2.575	0	50	CFAA	
CC(C)(C)c1ccccc1C(=O)N1CC[C@](C)(C(=O)O)C1	132551377	CUEULYDKLLJGHD-KRWDZBQOSA-N	289.375	2.921	0	50	CFAA	
COc1ccc(C[C@@]2(O)CCCCCCC2=O)cc1	43199240	KMBHCIJWRXCLGP-INIZCTEOSA-N	262.349	2.892	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(Cc2ccno2)C1	91416562	IZKQQLJUJTUWEF-MRXNPFEDSA-N	270.332	2.755	0	50	CFAA	
CCCO[C@@H]1CCCN(c2nc3c(s2)c(C)nn3C)C1	95518818	UEDOXLWJXBGFGW-LLVKDONJSA-N	294.424	2.734	0	50	CFAA	
Cc1cc(C)c2[nH]c(CNCc3ccccn3)cc(=O)c2c1	91469072	HJLAHAQUHHSQLB-UHFFFAOYSA-N	293.370	2.830	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1ccc(-n2cnnc2)nc1	96180519	HEGNNJTUHMHVFZ-UHFFFAOYSA-N	296.330	2.655	0	50	CFAA	
CCc1ncc(C(=O)NCc2ccc(Cl)s2)cn1	97819527	AACHQYRVIPMVMS-UHFFFAOYSA-N	281.768	2.684	0	50	CFAA	
Cc1nc(CCN2CCC[C@@H](c3nccn3C)C2)cs1	244626523	FNIKFRFOIOSTRV-CYBMUJFWSA-N	290.436	2.607	0	50	CFAA	
CC[C@@H](NC(=O)Cn1ccc2ccccc21)c1cnn(C)c1	243957128	CGHMKLBASJZJIQ-OAHLLOKOSA-N	296.374	2.642	0	50	CFAA	
CCc1ccc(C(=O)N2CCC[C@@H](CC(=O)O)CC2)cc1	299739782	AWCOMYXZGYDPFE-CQSZACIVSA-N	289.375	2.966	0	50	CFAA	
c1ccc2c(c1)SC[C@H]2c1nnc([C@@H]2CCOC2)o1	299743692	OUFCBSAWUBXRDK-MWLCHTKSSA-N	274.345	2.811	0	50	CFAA	
Cn1cc(C(=O)NCCc2ccc(O)cc2)c2ccccc21	263585734	LUOJUSNNMGBKQH-UHFFFAOYSA-N	294.354	2.856	0	50	CFAA	biogenic
CCc1csc(CCNC(=O)c2cc(Cl)cn2C)n1	299799240	QDWHAXOOKFIZBH-UHFFFAOYSA-N	297.811	2.670	0	50	CFAA	
c1cncc(-n2nc(-c3ccco3)nc2[C@@H]2CCCO2)c1	820420199	LDKGZRJXCXBFNZ-ZDUSSCGKSA-N	282.303	2.774	0	50	CFAA	
Cc1ccc(O)cc1C(=O)N(C)CCN(C)C1CCCC1	584897079	JZJWMMLPZKRNBZ-UHFFFAOYSA-N	290.407	2.647	0	50	CFAA	
CN(Cc1cc2ccccc2s1)C(=O)C1(CO)CC1	584892057	DGHNTIKBUGGSTM-UHFFFAOYSA-N	275.373	2.632	0	50	CFAA	
CC[C@@H](NC(=O)N1CCC=C(Cl)C1)C1CCOCC1	871596555	QCQLAFBJXCUBAJ-CYBMUJFWSA-N	286.803	2.730	0	50	CFAA	
C=CC(=O)N[C@@H]1CCN(C(=O)CCC)c2ccccc21	1875370729	AXAWJGFPEYKOSX-CYBMUJFWSA-N	272.348	2.567	0	50	CFAA	
C=CC(=O)N(CC(C)C)C[C@H](O)c1ccc(F)cc1	1875365306	PNPAWYXKFBABSU-AWEZNQCLSA-N	265.328	2.530	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1O[C@H]2C=C[C@H]1CC2	866186025	BEVRMUOINNOMJD-UWVGGRQHSA-N	265.700	2.601	0	50	CFAA	
CCOC(=O)C[C@@](C)(NC(=O)Nc1cnsc1)C(C)C	952847843	GXGMYEKLTHGXNZ-CYBMUJFWSA-N	299.396	2.633	0	50	CFAA	
CCC1(NC(=O)c2[nH]nc(C(F)(F)F)c2C)CCC1	1775146166	SOFNZSCSMIVTAE-UHFFFAOYSA-N	275.274	2.799	0	50	CFAA	
C=CC(=O)N1CCN(c2cccc(Cl)c2)C[C@@H]1C	1346090289	DDVIVRMUWXBABV-NSHDSACASA-N	264.756	2.563	0	50	CFAA	
CC(C)c1nnsc1CNC1CSCCSC1	1506419803	JXLNJNPBDCGGFK-UHFFFAOYSA-N	289.495	2.600	0	50	CFAA	
O=C(NCc1nc2ccc(F)cc2[nH]1)[C@H]1C[C@H]2C=C[C@@H]1C2	1565511030	VNTGBGQSAGXFDO-UMNHJUIQSA-N	285.322	2.530	0	50	CFAA	
O=C(Nc1cccnn1)N1Cc2ccccc2C2(CC2)C1	187526904	DJRSKRQGXTYSOT-UHFFFAOYSA-N	280.331	2.556	0	50	CFAA	
CCn1ncc(CN[C@@H](c2ccc(OC)cc2)C(C)C)n1	408520268	MERPZFFIWNEAMD-MRXNPFEDSA-N	288.395	2.794	0	50	CFAA	
Fc1cc(F)cc(CSc2ncnc3[nH]cnc23)c1	188211169	DBRUPWILSJNWEQ-UHFFFAOYSA-N	278.287	2.923	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)C[C@H](C)c1cnn(C)c1	411746950	IXUQLRFKEKGRMX-LBPRGKRZSA-N	299.374	2.512	0	50	CFAA	
CCc1nc(CN(C)Cc2cnc3ccccc3c2)n[nH]1	1506413755	KJNYVEQUTPAJOC-UHFFFAOYSA-N	281.363	2.547	0	50	CFAA	
CNC(=O)c1cccnc1N[C@@H](c1cccnc1)C(C)C	1529091966	SJUONYDHGSYOPP-CQSZACIVSA-N	284.363	2.645	0	50	CFAA	
Cc1ccn(S(=O)(=O)c2c(C)c(C)cc(C)c2C)n1	2702336	CFMZORNGXJRVJG-UHFFFAOYSA-N	278.377	2.662	0	50	CFAA	
CCn1ncc(C(=O)N2c3ccc(Cl)cc3C[C@H]2C)n1	1615547466	FVCQCFJKKYZVKE-SECBINFHSA-N	290.754	2.543	0	50	CFAA	
COc1nc(C(F)(F)F)ccc1-c1cnc2n1CCOC2	1616042774	BWGVIGVRMRWOHU-UHFFFAOYSA-N	299.252	2.503	0	50	CFAA	
C[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1cnc[nH]1	1857690438	CSTWONVZBQOJFH-MRVPVSSYSA-N	281.718	2.622	0	50	CFAA	
COc1c(Cl)cc(Cl)cc1CNC(C)(C)CO	5817214	BWPNNIDBMYBDTM-UHFFFAOYSA-N	278.179	2.863	0	50	CFAA	
CCc1nc(SCC(N)=O)c2oc3ccccc3c2n1	5556851	KMKRESKZQQSQTP-UHFFFAOYSA-N	287.344	2.516	0	50	CFAA	
CCc1cc(C(=O)Nc2c[nH]c3ccccc23)on1	19595598	VOSJWJJBEBQIJR-UHFFFAOYSA-N	255.277	2.971	0	50	CFAA	
CCOc1ccc(-c2cc(NC(=O)c3ccno3)n[nH]2)cc1	1875242570	UTXZBZIAKGSWCY-UHFFFAOYSA-N	298.302	2.716	0	50	CFAA	
Cc1cc(C)c(C(=O)NCc2ccnc(OCC3CC3)c2)[nH]1	119021039	BVCAMOXUJBZSNU-UHFFFAOYSA-N	299.374	2.745	0	50	CFAA	
CCc1nnc([C@@H](C)N2CC[C@@H](Nc3ccccc3)C2)o1	329389807	UQENOGYBDKTRKV-TZMCWYRMSA-N	286.379	2.879	0	50	CFAA	
O=C(O)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2c2ccccc2)C1	236445546	KEDPJXVQIVWRPY-ILXRZTDVSA-N	287.359	2.851	0	50	CFAA	
O=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1C1CC1	11759633	CMHWCWFZBTYURY-UHFFFAOYSA-N	297.236	2.862	0	50	CFAA	in-vitro
CN1[C@H]2CC[C@H]1CN(C(=O)c1ccc3ncccc3c1)CC2	245439801	FZLTXIMRKFJPKL-HOTGVXAUSA-N	295.386	2.544	0	50	CFAA	
Cc1cnc([C@@H](C)N2CCC(c3ncco3)CC2)o1	825248999	KIWVFQDHUZSEDQ-LLVKDONJSA-N	261.325	2.912	0	50	CFAA	
Cc1ccc(Cl)c(CN2CC3(CN(C)C3)C2)c1F	1138037239	OZFBOJPHQIYHMG-UHFFFAOYSA-N	268.763	2.535	0	50	CFAA	
CCC(=O)NC1CCN(C(=O)C[C@@H]2CCCC[C@H]2C)CC1	947267037	LBYLYKQMOOVVGD-KGLIPLIRSA-N	294.439	2.720	0	50	CFAA	
c1nc(N[C@H]2CCN3CCCC[C@@H]23)c2ccsc2n1	225723962	VPYOQVZCKRQYCW-RYUDHWBXSA-N	274.393	2.730	0	50	CFAA	
FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1	19706457	VGZBFFWHTDUILW-UHFFFAOYSA-N	272.245	2.863	0	50	CFAA	
Cc1sc(O)nc1C(=O)N1CC2CCC1(C)CC2	2325782695	WRMKIWRYAHGBDU-UHFFFAOYSA-N	266.366	2.562	0	50	CFAA	
CC(C)C(C)(C)CNC1=NC[C@H]2CC[C@@H](C)CN12	2325864166	IDHQHJZRPXEJKC-CHWSQXEVSA-N	251.418	2.728	0	50	CFAA	
CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21	134954	OELBWGPKJUXMFZ-GOSISDBHSA-N	295.338	2.514	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)c2cccc(NC(C)=O)c2)c1	286237	UDBSLNGIYIZEHW-UHFFFAOYSA-N	296.326	2.834	0	50	CFAA	
Cc1ccc(C)c(C(=O)Nc2ccccc2C(N)=O)c1	514765	KUDXDVPHXKGXGD-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
Cc1n[nH]c(C)c1SCC(=O)Nc1ccc(F)cc1	615673	CTRNMJGPTQWDOX-UHFFFAOYSA-N	279.340	2.896	0	50	CFAA	
O=C(c1cc2ccccc2[nH]1)N1CCC[C@]2(CCC[C@H]2O)C1	2356146121	SNWVNFRCNDODMP-SJLPKXTDSA-N	298.386	2.935	0	50	CFAA	
C[C@H](O)CNCCOc1ccc(Cl)cc1C(C)(C)C	2881559	IAMNAJVHDISXTM-NSHDSACASA-N	285.815	2.987	0	50	CFAA	
CCOc1cc(CNCc2ccncc2)ccc1OC	4413607	GJJGSUFNUSQQFT-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
COc1ccc([C@@H]2N=C(NO)c3ccccc3N2)cc1	4964255	HFYUNDBEEMOYAA-AWEZNQCLSA-N	269.304	2.545	0	50	CFAA	
CN(C)CCN(C)Cc1cc(Br)cs1	22455095	IMMWVIDURVSCBR-UHFFFAOYSA-N	277.231	2.504	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1	101708389	IXGLUVLVMVYHSM-DFBGVHRSSA-N	285.343	2.787	0	50	CFAA	
Cc1nn(C)cc1NC(=O)c1ccnc2ccccc12	172752932	SCQPAIFZOHPRNQ-UHFFFAOYSA-N	266.304	2.529	0	50	CFAA	
C[C@]1(CO)CCCN(Cc2cccc(-c3ncc[nH]3)c2)C1	20587300	BHRLTQPAZLROSW-KRWDZBQOSA-N	285.391	2.671	0	50	CFAA	
Cc1ccc(CN(C(=O)c2cc(N)ccn2)C2CC2)s1	67676262	CXPDQECUHVONGW-UHFFFAOYSA-N	287.388	2.839	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCC(O)CC2)CC1	66054933	NAFAKXTXWZJGHD-UHFFFAOYSA-N	269.385	2.939	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2)C[C@H]1NCc1cncs1	241144936	JUFNGTKQIAXQNF-XJKSGUPXSA-N	287.432	2.753	0	50	CFAA	
C1=CCN(C2CCN(c3ccc(-c4ccn[nH]4)cc3)CC2)C1	23429346	BIFKEEDELYXQER-UHFFFAOYSA-N	294.402	2.917	0	50	CFAA	
CCOC(=O)N1CCN([C@@H](C)Cc2ccccc2F)CC1	60178751	YDMFYKTWKQSJDK-ZDUSSCGKSA-N	294.370	2.531	0	50	CFAA	
CC(C)(C)c1ccc2oc(N3CCNCC3)nc2c1	22637941	LQPUCVXPJUUJFP-UHFFFAOYSA-N	259.353	2.535	0	50	CFAA	
Nc1ncc(-c2nccn2CCC2=CCCCC2)cn1	67846867	FYJWJRMZACIFSG-UHFFFAOYSA-N	269.352	2.813	0	50	CFAA	
C[C@@H](CC1=CCCN(C)C1)NC(=O)c1ccnc(Cl)c1	67714796	CQIXLMKHATUZPS-NSHDSACASA-N	293.798	2.505	0	50	CFAA	
CC[C@@H](Cn1ccnc1)n1cnc2scc(C)c2c1=O	32587085	RFENOQIHXQIOOL-NSHDSACASA-N	288.376	2.614	0	50	CFAA	
CC[C@@H]1OC[C@@]2(COC(C)=O)C[C@H]1C(C)=C[C@@H]2C	504706738	BPXWTOJCYFGBKR-MXAVVETBSA-N	252.354	2.947	0	50	CFAA	biogenic
O[C@H](CSc1nccn1-c1ccccc1)C(F)(F)F	1389930	IISLHZMNGGNABA-SNVBAGLBSA-N	288.294	2.888	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC(CCCO)CC1	2540639	LQEJJAZXQQCBBT-UHFFFAOYSA-N	277.364	2.808	0	50	CFAA	
Cc1ncoc1C(=O)N=c1cc(C2C(C)(C)C2(C)C)[nH][nH]1	333073330	KNOXJLDQSGEMDN-UHFFFAOYSA-N	288.351	2.530	0	50	CFAA	
Cc1nc(CN(C)Cc2cnn(-c3ccccc3)c2)co1	72169144	YBWYOMYXXNZQGX-UHFFFAOYSA-N	282.347	2.801	0	50	CFAA	
CCN1CC(=O)N(c2cc(-c3cccnc3)ccc2C)C1=O	334285102	BMYBSYOXRHCZDD-UHFFFAOYSA-N	295.342	2.846	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC2(CCCO2)CC1	71752248	IIPXTIMRHLVHND-UHFFFAOYSA-N	275.396	2.887	0	50	CFAA	
C[C@H](NCc1ncn(C)n1)c1ccc(OC(C)(C)C)cc1	157297867	RWESFSOGAVQSOC-LBPRGKRZSA-N	288.395	2.843	0	50	CFAA	
Nc1ncccc1CN1CC(Oc2ccccc2Cl)C1	72473900	BPIDGOYMUPFDOK-UHFFFAOYSA-N	289.766	2.580	0	50	CFAA	
Cc1cc(-c2nc([C@@H](C)NC(N)=O)no2)c(Cl)cc1F	335205043	ONYOAZUCFWLVEP-ZCFIWIBFSA-N	298.705	2.567	0	50	CFAA	
O=C(CCC1CCC1)N[C@@H]1COCC[C@@H]1OCC1CCC1	218847457	WNEYXSIJNGJXJQ-CVEARBPZSA-N	295.423	2.657	0	50	CFAA	
Cc1ccccc1CC(=O)Nc1ncc(C(F)(F)F)[nH]1	337635877	SLPYDMNOBCYGMI-UHFFFAOYSA-N	283.253	2.918	0	50	CFAA	
CCn1ccnc1C(=O)N(C(C)C)C1CC(C)(C)C1	457081834	XPKCRAJVTNAJOE-UHFFFAOYSA-N	263.385	2.942	0	50	CFAA	
CCCc1ccccc1NC(=O)N[C@@H](CCC)C(=O)NC	97436911	CUPZLEKSNARNDR-AWEZNQCLSA-N	291.395	2.675	0	50	CFAA	
CCCCn1nc(-c2ccncc2)nc1[C@@H](O)C(C)C	96152363	HUWZREFIRCSHOV-ZDUSSCGKSA-N	274.368	2.830	0	50	CFAA	
COc1ccc(F)cc1CN1CC[C@@](O)(C2CC2)[C@H](C)C1	91381570	XQRHKLSZDILJOE-PXAZEXFGSA-N	293.382	2.817	0	50	CFAA	
CC(C)c1nnc([C@@H](C)NC(=O)CC2=CCCC2)o1	426387314	RILITBIRPRBNIE-SNVBAGLBSA-N	263.341	2.871	0	50	CFAA	
CC[C@H](O)Cn1nc(C)nc1C1CCCCCC1	95519527	DLFHNOIQOPNRJB-ZDUSSCGKSA-N	251.374	2.795	0	50	CFAA	
Cc1cc2cccc(NC(=O)N3CC[C@H](N(C)C)C3)c2o1	95518453	QTFMAAZXJLLZLH-ZDUSSCGKSA-N	287.363	2.909	0	50	CFAA	
Cc1cnc(CN2CCC(c3cc[nH]n3)CC2)c(C)c1O	253536682	KNKSISSGKWXIOE-UHFFFAOYSA-N	286.379	2.507	0	50	CFAA	
CC1(C)CCC(=O)C[C@@H]1n1cc(Br)cn1	725360841	KHDOWZLDYOIMNF-JTQLQIEISA-N	271.158	2.966	0	50	CFAA	
COc1cc2oc(=O)cc(C)c2cc1-c1ccno1	824619595	RPTWRUAIVDIGHB-UHFFFAOYSA-N	257.245	2.765	0	50	CFAA	
Cn1cccc1CCC(=O)N1CCO[C@H](c2ccccc2)C1	584903028	JDYQKBJKINTFJZ-KRWDZBQOSA-N	298.386	2.558	0	50	CFAA	
O=C1CC[C@H](N2CCC3(CCCCCC3)C2)CCN1	670462325	IVRJHFKZFVZRAP-AWEZNQCLSA-N	264.413	2.701	0	50	CFAA	
CCc1ncc(NC(=O)N(C)CC2CCCC2)cn1	269538543	MARIIDRQINLRLC-UHFFFAOYSA-N	262.357	2.693	0	50	CFAA	
COc1ccc([C@H]2CCCN2C/C=C/C(=O)O)cc1F	952849879	SKTZHBUAYGZSJR-MASHWEEQSA-N	279.311	2.612	0	50	CFAA	
CCc1nccn1CCCNCc1ccc(F)c(OC)c1	952975220	OMJOPGJGKDJHPY-UHFFFAOYSA-N	291.370	2.773	0	50	CFAA	
O=C(CC[C@@H]1C(=O)Nc2ccccc21)NCc1ccccc1	888105494	FAVWVMQRYJPIGU-HNNXBMFYSA-N	294.354	2.819	0	50	CFAA	
CCc1cc(NC[C@]2(c3ccccc3)C[C@H](O)C2)nc(C)n1	895595504	NISFYWZDWZDBLF-SAABIXHNSA-N	297.402	2.852	0	50	CFAA	
C[C@H](c1cnn(C)c1)c1nc([C@@H]2CC2(Cl)Cl)no1	585120541	UPNLVXNOCMMPKE-SVRRBLITSA-N	287.150	2.616	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc(F)cn1)c1cccc(O)c1	170084778	VKTMMRVKAWGLJB-SECBINFHSA-N	275.283	2.809	0	50	CFAA	
COCCOc1ccc([C@H](C)N[C@@H]2CCCC[C@H]2O)cc1	186786475	FMLLJHKXHLTSJM-IAOVAPTHSA-N	293.407	2.666	0	50	CFAA	
Fc1ccc2cc(I)cnc2c1	91692919	RYCMGYDTAFDSEB-UHFFFAOYSA-N	273.048	2.979	0	50	CFAA	in-vitro
CCc1ccc(CNc2nnc([C@H]3CCCO3)o2)o1	170592361	UTQVCEARJFEXKK-LLVKDONJSA-N	263.297	2.689	0	50	CFAA	
CCCc1nc2ccccc2n1C[C@H](O)CSC	187730331	YIYRHWPQJBLYKQ-NSHDSACASA-N	264.394	2.713	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CN1CC[C@@H](C(C)(C)C)[C@@H](O)C1	408203934	FSESYYSTOFBFHV-KGLIPLIRSA-N	293.455	2.936	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)CCc1ccccn1	188732599	ONVURDDJCAUBJQ-CJNGLKHVSA-N	290.407	2.582	0	50	CFAA	
O=C(c1ccc(F)nc1)N1CCC(c2ccncc2)CC1	760737471	MWNUNGGTBVYMHR-UHFFFAOYSA-N	285.322	2.636	0	50	CFAA	
CC(C)C[C@H]1CN2CCc3cc(O)c(O)cc3[C@H]2CC1=O	200728272	HKXSWCIZVQFEQQ-GXTWGEPZSA-N	289.375	2.632	0	50	CFAA	in-vitro
CC(C)N(C)CCOC(=O)c1ccccc1Cl	2180587	XEOBNNFHUWDNLH-UHFFFAOYSA-N	255.745	2.837	0	50	CFAA	
CCCC[C@H](C)C(=O)Nc1nc(C(C)C)nn1C	252478161	AEVQPKHXBVTWBY-JTQLQIEISA-N	252.362	2.703	0	50	CFAA	
C[C@@H](c1noc(CCc2cnccn2)n1)C1(C)CC1	1615571602	MWSVLQWWYYBWKI-JTQLQIEISA-N	258.325	2.548	0	50	CFAA	
O=C(Nc1ccc2nscc2c1)[C@H]1CCCCO1	1615615554	YQNINGBSOOZGTG-GFCCVEGCSA-N	262.334	2.804	0	50	CFAA	
O=C(CCc1ccsc1)N1CC(c2ccncc2)C1	1857681542	MURXBXORIUMQNK-UHFFFAOYSA-N	272.373	2.702	0	50	CFAA	
CCC(C)(C)NS(=O)(=O)c1cc(C)ccc1C	5120662	DEBUDJAITXCBSE-UHFFFAOYSA-N	255.383	2.770	0	50	CFAA	
CCCOc1ccccc1C(=O)NCc1cccnc1	12404266	JEVRWFJICFJUDR-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
O=C(O)c1cc(Br)c(O)cc1Br	14982587	NDEWEMOLYCSDSE-UHFFFAOYSA-N	295.914	2.615	0	50	CFAA	
CCCCn1nnc(NC(=O)c2ccc3ccccc3c2)n1	16606905	UIZBPBOIHJHFPB-UHFFFAOYSA-N	295.346	2.879	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCC[C@@H](N)C2)c(C)s1	158610102	GUQAVZOLTPYBLQ-CQSZACIVSA-N	280.437	2.637	0	50	CFAA	
CCn1nccc1[C@H](C)NC(=O)c1ccc2ccccc2n1	1857527519	DWTXZVPKGXRFSS-LBPRGKRZSA-N	294.358	2.942	0	50	CFAA	
CN1CCC[C@@H](n2ccnc2-c2cnc(C(C)(C)C)nc2)C1	1857700990	JTFABQTWYVIYPA-CQSZACIVSA-N	299.422	2.904	0	50	CFAA	
C[C@]1(C2CC2)Cc2nnc(Cc3ccc(O)cc3)n2C1	1857687965	NLURGHHDUNNLPQ-INIZCTEOSA-N	269.348	2.547	0	50	CFAA	
O=C(NC1(CO)CC=CC1)c1ccc(C(F)(F)F)cc1	1857703313	YUEHGKAYJASLGR-UHFFFAOYSA-N	285.265	2.516	0	50	CFAA	
O=C(NCc1cccnc1)[C@H]1C[C@H]1C1CCCCC1	128502602	BPAPFECFDGWRBM-GJZGRUSLSA-N	258.365	2.914	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cccc(F)c1	6697763	QCZABUMUSYOOIU-MFKMUULPSA-N	271.357	2.683	0	50	CFAA	
CCN(C(=O)c1cc(C(F)F)n(C)n1)c1ncccc1C	905067497	ZCGHWXQTLLIWER-UHFFFAOYSA-N	294.305	2.728	0	50	CFAA	
c1ccc(C2CCN(CC[C@@H]3COCCO3)CC2)cc1	1775982936	VMIIMMGUQNUKMX-QGZVFWFLSA-N	275.392	2.672	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1F	6729286	YZCFAKAQHJXNFE-JQWIXIFHSA-N	271.357	2.683	0	50	CFAA	
COc1cccc(NC(=O)N(C)[C@H](CO)C(C)(C)C)c1	153088037	HDGUVHMSZXWDGK-CYBMUJFWSA-N	280.368	2.566	0	50	CFAA	
CCOC[C@H](Nc1cc(N2CCCC2)ncn1)C(C)C	343208475	SIYYLTCYNQHBLE-ZDUSSCGKSA-N	278.400	2.550	0	50	CFAA	
Cc1cc(CN(C)Cc2nnc(C(C)C)o2)ccn1	670456852	VSUWQMGJJIRMDK-UHFFFAOYSA-N	260.341	2.528	0	50	CFAA	
O=C(NC(=S)NCc1ccccc1)c1ccccc1F	71844	CGUOOZDAHRSBJP-UHFFFAOYSA-N	288.347	2.630	0	50	CFAA	
Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2	87720	SECGECYWPBXWCM-UHFFFAOYSA-N	289.718	2.924	0	50	CFAA	
CCc1cccc(CC)c1N1C(=O)C(Cl)=C(OC)C1=O	300780	CWFYNWPMDPELES-UHFFFAOYSA-N	293.750	2.781	0	50	CFAA	
COc1ccc(C=O)cc1OC(=O)c1ccccc1F	312802	YYWMLNZHHCPKBB-UHFFFAOYSA-N	274.247	2.866	0	50	CFAA	
CC(C)C(NS(=O)(=O)c1cccs1)C(C)C	378904	QNZUMUHGVJHNSZ-UHFFFAOYSA-N	261.412	2.707	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)Nc1nnc(C)s1	475973	BJTKFBKYEVOMGH-LLVKDONJSA-N	277.349	2.643	0	50	CFAA	
S=C(NCc1cccs1)Nc1ccc2c(c1)OCO2	610686	QLNSLVXQWCVTFA-UHFFFAOYSA-N	292.385	2.963	0	50	CFAA	
Cc1ccc(Br)nc1Br	2513865	VIDRDACEFROUKW-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	
Cc1ccc(NC(=O)CC2(C(=O)O)CCCC2)cc1	3357027	ZZWGUDYANPFSHY-UHFFFAOYSA-N	261.321	2.969	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)NCc2ccc(C)cc2)c1	4841598	CBXLPXOAENGDPC-UHFFFAOYSA-N	283.327	2.850	0	50	CFAA	
COc1ccc(CNC(=O)Cc2cccc(C)c2)cc1	6741221	VRRCIYZSQLDPQZ-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	
COc1ccc(-c2nc(CSCC(=O)O)c(C)o2)cc1	6919131	LXBGTJHSTKXUNL-UHFFFAOYSA-N	293.344	2.976	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1	101711720	GTLCEDXDUQRNDU-NZBPQXDJSA-N	269.344	2.839	0	50	CFAA	
Cc1nc(Cl)c2c(n1)CCN(C(=O)OC(C)(C)C)CC2	307531468	VHVVYMYMCHZEMD-UHFFFAOYSA-N	297.786	2.774	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2ccccc2CC)CC1=O	9197206	KTVYHTFQNRCJMF-AWEZNQCLSA-N	288.391	2.836	0	50	CFAA	
CC(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2F)C1	20857209	MYSZTCSMUQGFTL-GFCCVEGCSA-N	287.338	2.942	0	50	CFAA	
O=C(c1cccc2nccnc12)N1CCOc2ccccc21	20119417	ZQDJYGZTRGOOPB-UHFFFAOYSA-N	291.310	2.669	0	50	CFAA	
CNc1cc(C(=O)N2CC[C@H]2c2cccc(OC)c2)ccn1	65371628	ZFFNJRCFNGOAMF-HNNXBMFYSA-N	297.358	2.719	0	50	CFAA	
C[C@@H](C(N)=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1	229358068	MRDZRNNDCOVKEW-SUMWQHHRSA-N	280.371	2.508	0	50	CFAA	
O=C(NOCc1cccnc1)C1(c2cccnc2)CCCC1	365888049	VMMBJSRVOFRUFK-UHFFFAOYSA-N	297.358	2.536	0	50	CFAA	
Cc1cc(C)n(CC2(CNC(=O)c3occc3C)CC2)n1	67650666	OGUHCZYGJIDDIL-UHFFFAOYSA-N	287.363	2.612	0	50	CFAA	
CCc1noc([C@@H](C)N2CC[C@@H](Nc3ccccc3)C2)n1	229447780	YOHFBHJZGXCLHC-TZMCWYRMSA-N	286.379	2.879	0	50	CFAA	
CC[C@H](C)NC(=O)Nc1cc2c(cc1F)NC(=O)CC2	120836372	AOCZRIDPKQVYRM-QMMMGPOBSA-N	279.315	2.630	0	50	CFAA	
CC(C)N(C(=O)[C@H]1CCCO1)[C@@H]1CCCc2cccnc21	253396544	CUCXBTYIYDIXAO-HUUCEWRRSA-N	288.391	2.875	0	50	CFAA	
CCOC(=O)C(=CNc1cc(C)cc(C)c1)C(=O)OCC	3118785	MYLRFOWSCHTAEH-UHFFFAOYSA-N	291.347	2.725	0	50	CFAA	
Cn1ccnc1-c1nccn1CCCc1ccccc1	71746807	XUYIJTIUZLFAML-UHFFFAOYSA-N	266.348	2.916	0	50	CFAA	
O=C(NC1CCCC1)[C@H]1CC(c2ccccc2Cl)=NO1	4504920	IXUMOWCJCDYRAX-CQSZACIVSA-N	292.766	2.892	0	50	CFAA	
COc1ccc(NC(=O)c2ccc3c(c2)CNCC3)cc1	120883113	LIZRNVPUUPWRNA-UHFFFAOYSA-N	282.343	2.593	0	50	CFAA	
Cc1ccc(-c2ccnc(NCC[C@@H]3CCOC3)n2)c(C)n1	71762299	ACLPRANQCGSIKH-CQSZACIVSA-N	298.390	2.994	0	50	CFAA	
Cc1ccc(C(=O)N2CCc3cccc(F)c3C2)cn1	127993257	BKSNTOVGYFYJJO-UHFFFAOYSA-N	270.307	2.728	0	50	CFAA	
COc1nc(-c2cccc(-c3ccnn3C)c2)ncc1F	215654624	OUYFFCNKJDCKDM-UHFFFAOYSA-N	284.294	2.692	0	50	CFAA	
C[C@@H](Cc1ccccn1)n1cnc2ccccc2c1=O	32587247	YRMXGFCBVLMFOG-LBPRGKRZSA-N	265.316	2.595	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc(-c2nc[nH]n2)cc1	77338444	DEXYWMZBOUCHJE-CQDKDKBSSA-N	296.374	2.780	0	50	CFAA	
COC[C@@H]1CCN(Cc2ccc(SC)cc2)C1	216454199	QEMJGTUHOLEWFK-CYBMUJFWSA-N	251.395	2.877	0	50	CFAA	
COc1ccc(CC(=O)Nc2scnc2C)cc1F	241588277	PBPWCAUDMIIGQG-UHFFFAOYSA-N	280.324	2.780	0	50	CFAA	
CC(C)(NC(=O)c1cn2ccccc2n1)C1CCC1	456141628	GMYNGZIXRMGTHW-UHFFFAOYSA-N	257.337	2.643	0	50	CFAA	
CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncccc12	43199411	ZNJZRJCULHGHCM-UHFFFAOYSA-N	275.352	2.881	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)C23CCCN2CCC3)cc1	289513794	RFJDASQSZBADEU-AWEZNQCLSA-N	272.392	2.801	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@H](C(=O)O)C1)c1cccc(Cl)c1	178262513	BNZBNXRZVNQBKS-PMDBQALLSA-N	293.750	2.676	0	50	CFAA	
CNC[C@H]1CCN(C(=O)c2cc3ccc(C)cc3nc2C)C1	179006230	WQPXIDBMJGSSDP-CQSZACIVSA-N	297.402	2.533	0	50	CFAA	
Cc1cc(C)c(CNC(=O)N(C)Cc2ncc[nH]2)c(C)c1	426475387	IQJJGZMSZDFEQZ-UHFFFAOYSA-N	286.379	2.677	0	50	CFAA	
CN(C(=O)OCc1ccccc1)C1CCC(=O)CC1	98213376	JXLHSNARCZDJCB-UHFFFAOYSA-N	261.321	2.767	0	50	CFAA	
CCCn1cnc2cc(C(=O)O)cc(Br)c21	95496113	IXZZRFVEOPLAAU-UHFFFAOYSA-N	283.125	2.907	0	50	CFAA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCCOCC1	91974331	FLZWMGXQVVSFLS-CQSZACIVSA-N	299.370	2.856	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C	239038880	FCMRFSINSBLJLQ-OMDWYFEUSA-N	293.366	2.861	0	50	CFAA	
COc1ccc(F)cc1CN1C[C@@H](N(C)C)[C@H](C(C)C)C1	91426948	BWVSNOLZZVNUDZ-JKSUJKDBSA-N	294.414	2.852	0	50	CFAA	
Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1	239184781	QZFRPGHLHCMAMA-OCKGCPIVSA-N	293.366	2.861	0	50	CFAA	
Cc1ccc(C)c([C@@H](C)N(C)C(=O)C2CCNCC2)c1	299753537	YMPRWQLRZLDUNV-CQSZACIVSA-N	274.408	2.822	0	50	CFAA	
CCCCC1(CCCC)C(=N)N(C)C(=O)N(C)C1=O	19537639	AZRNWDVMHZFRAA-UHFFFAOYSA-N	267.373	2.854	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](c2nccn2C)C(C)C)cc1F	299779794	AMZCDBMNIKNXSB-CQSZACIVSA-N	289.354	2.995	0	50	CFAA	
COC(=O)Nc1c(F)ccc(OC)c1Br	575447883	YSBVDPGTUPUPFJ-UHFFFAOYSA-N	278.077	2.775	0	50	CFAA	
CC/C=C\CCCN1CCC[C@](C)(C(=O)NC)C1	822293546	ZINHGYAQGHEFPG-YVACAVLKSA-N	252.402	2.581	0	50	CFAA	
c1ccc2nc(-c3nnc4n3CCCC4)ccc2c1	749740661	PJZVYSXHJFPPRL-UHFFFAOYSA-N	250.305	2.830	0	50	CFAA	
Cc1ccc(C(=O)N[C@@]2(CO)CC[C@@H](C)C2)c(F)c1F	1875330605	VEGMEVPTBOJQRA-PSLIRLAXSA-N	283.318	2.554	0	50	CFAA	
COc1cc(Cl)ccc1CN[C@H]1CCOC[C@@H]1F	1875328841	OKWIFEHUJBPWSM-RYUDHWBXSA-N	273.735	2.565	0	50	CFAA	
CC(C)c1ccccc1CC(=O)NC[C@]1(C)CCCN1	1875315993	PXAHZYIBSZXRDO-KRWDZBQOSA-N	274.408	2.611	0	50	CFAA	
O=C(O[C@H]1CCN(c2ccccn2)C1)c1ccccc1	1875307318	ADJKGIWSFWVAIP-AWEZNQCLSA-N	268.316	2.517	0	50	CFAA	
O[C@@H]1CN(Cc2cccc(OC3CCCC3)c2)C[C@H]1F	952980206	YOBKXTCQJHZEOB-HZPDHXFCSA-N	279.355	2.523	0	50	CFAA	
CNc1nc(C)cc(N[C@@H]2CCc3ccccc3C2)n1	133941350	NJWUKHWAGJQLKP-CQSZACIVSA-N	268.364	2.796	0	50	CFAA	
Cc1cc(C)c([Si](C)(C)c2ccccc2CO)c(C)c1	169975357	SZEWDPYNFNJUHJ-UHFFFAOYSA-N	284.475	2.927	0	50	CFAA	in-vitro
Nc1ccc(Br)c(C(F)(F)F)c1N	94986196	SZBGMYJEGZATAG-UHFFFAOYSA-N	255.037	2.632	0	50	CFAA	in-vitro
CC1(CNC(=O)c2ccc3ccccc3c2)OCCCO1	191141817	GYQGJKFMGCHFHY-UHFFFAOYSA-N	285.343	2.723	0	50	CFAA	
C[C@H](N[C@@H]1CCCC1(C)C)C(=O)Nc1nccs1	191293412	VVAPRPSRSMZULM-VHSXEESVSA-N	267.398	2.638	0	50	CFAA	
Cc1c[nH]nc1C(=O)Nc1ccc(Cc2ccncc2)cc1	669430644	VCDKTPXGKDCPAT-UHFFFAOYSA-N	292.342	2.956	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2ccc(F)cc2F)c1C	1529146028	UOFJWULATJZYNA-UHFFFAOYSA-N	279.290	2.821	0	50	CFAA	
CCN(CC)C(=O)c1ccc(C(=O)N(CC)CC)cc1	29544	GBSCSRXSQKTCPD-UHFFFAOYSA-N	276.380	2.651	0	50	CFAA	in-vitro
O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1	224870122	OSXYZXXMTIHCMV-UHFFFAOYSA-N	284.193	2.740	0	50	CFAA	in-vitro
CC(C)c1ccc(N[C@@H]2C=CS(=O)(=O)C2)cc1	2879220	RQZRQRIKMVNRKK-CYBMUJFWSA-N	251.351	2.533	0	50	CFAA	
Cc1ccc(O)c(NC(=O)[C@]2(c3ccccc3)CCCN2)c1	1616031334	LPWJRNQLYDRYPY-GOSISDBHSA-N	296.370	2.918	0	50	CFAA	
COc1ccc(CN2CCCC[C@H]2CCCO)c(F)c1	216347923	KDSVAEGMLLHKOO-AWEZNQCLSA-N	281.371	2.961	0	50	CFAA	
COc1ccc(-n2ccnc2CN2C[C@H]3C[C@]3(C)C2)cc1	1772809038	KPCBMHYSHXAIEW-CXAGYDPISA-N	283.375	2.723	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N1C[C@@H]2C[C@@]2(C)C1	1775984484	VVQWALFXGOPQDB-NHYWBVRUSA-N	260.337	2.877	0	50	CFAA	
CN(C)C(=O)NCCSCc1ccccc1Cl	5023325	MDTRBYDEXUMEMI-UHFFFAOYSA-N	272.801	2.844	0	50	CFAA	
CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C)C1	12003427	QIUWVFYPCZAVEC-KRWDZBQOSA-N	291.391	2.731	0	50	CFAA	
CC(C)COc1ccc(C(=O)Nc2ccon2)cc1	12382371	RAMIPGSPFVPWHC-UHFFFAOYSA-N	260.293	2.962	0	50	CFAA	
C[C@@H](Cc1ccccc1)NC(=O)NC(=O)Cc1ccccc1	12383638	BBVCUZVPSMRBAT-AWEZNQCLSA-N	296.370	2.686	0	50	CFAA	
Cc1ccccc1NC(=O)CNC(=O)c1ccccc1F	13012575	KDFUPOAHPGGMHD-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
COCCOc1ccc(N2C(=O)c3ccccc3C2=O)cc1	14646159	ZAAIBDAKJKPWFV-UHFFFAOYSA-N	297.310	2.512	0	50	CFAA	
Cc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1	19789298	CJIWBYLWODMFHC-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
Cc1c[nH]c(-c2nc(CCc3ccccc3)no2)n1	19957904	DLOQYXNMPYGWMG-UHFFFAOYSA-N	254.293	2.553	0	50	CFAA	
Cc1ccc(S(=O)(=O)n2ccc3cnccc32)cc1	169795022	ZYXIJYRIINMOLX-UHFFFAOYSA-N	272.329	2.582	0	50	CFAA	
CN1CC[C@@H](n2ccnc2-c2ccnc3ccccc23)C1	1857730591	SCHPVLWSDJCSEI-CYBMUJFWSA-N	278.359	2.975	0	50	CFAA	
Fc1cccc2c(NCC3CCNCC3)ccnc12	842270612	XMCAWKMDBHJFKJ-UHFFFAOYSA-N	259.328	2.785	0	50	CFAA	
CCc1cc2c3c(c1)c(=O)oc(=O)n3C(C)(C)C[C@H]2C	226075638	ZRPYKCPVEJBEHZ-SECBINFHSA-N	273.332	2.759	0	50	CFAA	
CCc1ccccc1C(=O)N1CC[C@@H](c2nc(C)no2)C1	334223898	LIQVWYCHNISDTI-CYBMUJFWSA-N	285.347	2.570	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC[C@H](C(=O)O)CC1	263616775	KLCGIONZGDCLMV-GMTAPVOTSA-N	271.357	2.791	0	50	CFAA	in-vitro
C[C@@H](C(=O)N1OC2CCC1CC2)c1cccc(O)c1	828734088	XPXNWAJVHNIZAQ-PWQPVHBWSA-N	261.321	2.581	0	50	CFAA	
c1coc(C2CCN(Cc3cc(C4CC4)no3)CC2)n1	931444547	BZKOXTUGICBVAR-UHFFFAOYSA-N	273.336	2.920	0	50	CFAA	
CCNc1ncc(C(=O)N(C)Cc2sccc2C)cn1	65404321	DYNOPIORBRPVSQ-UHFFFAOYSA-N	290.392	2.551	0	50	CFAA	
CO[C@@H]1COC[C@@H]1N[C@@H](C)c1c(C)oc2ccccc12	926575532	JHMMWYJDSJRROH-VZJVUDMVSA-N	275.348	2.806	0	50	CFAA	
CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)c1ccccc1	31724	OIFJXLVTOPPYEK-HNNXBMFYSA-N	289.375	2.592	0	50	CFAA	
O=C(O)c1cn(-c2ccccc2)nc1-c1cccnc1	203008	PYZKQECDRSESIN-UHFFFAOYSA-N	265.272	2.633	0	50	CFAA	
CC[C@H](Sc1ccccn1)C(=O)Nc1nnc(C)s1	381014	WXKZJYVOKAOENQ-VIFPVBQESA-N	294.405	2.751	0	50	CFAA	
Cc1cc2nc(SCC(=O)NC3CC3)[nH]c2cc1C	381952	CNIHWTSQIJPSRP-UHFFFAOYSA-N	275.377	2.550	0	50	CFAA	
COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)C1	512172	WAMJDSUZUGNNOH-UHFFFAOYSA-N	283.686	2.663	0	50	CFAA	
O=C(O)c1ccc(OCCOc2ccccc2)cc1	1710099	MIFKBDZVXBJUFX-UHFFFAOYSA-N	258.273	2.843	0	50	CFAA	
O=C(NCCCCc1ccccc1)c1ccncc1	2773945	JPEOFQQDZIGKAX-UHFFFAOYSA-N	254.333	2.834	0	50	CFAA	
CCN(CC)CCOC(=O)/C=C/c1ccc(OC)cc1	2818160	HAQYDUQQNAGURB-DHZHZOJOSA-N	277.364	2.593	0	50	CFAA	
Cc1ccc(OCCOCCN2CCCCC2)cc1	2896681	AZIJHWJUDFFORY-UHFFFAOYSA-N	263.381	2.876	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1	2950105	OGOPWVQBXMLWRS-UHFFFAOYSA-N	281.355	2.959	0	50	CFAA	
CC(=O)N1CCC[C@]12CCCN(c1ccc(C)cc1)C2=O	2356157106	FLXCBKMAQNIOPQ-KRWDZBQOSA-N	286.375	2.503	0	50	CFAA	
CCC(CC)C(=O)Nc1ncc2c(n1)C[C@H](C)CC2=O	4777106	COJJMWRFKGBZRF-VIFPVBQESA-N	275.352	2.616	0	50	CFAA	
Cc1nsc(NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)n1	102659723	RMBPZTCSVKBCJF-GMTAPVOTSA-N	290.392	2.570	0	50	CFAA	
Cc1cc(NC(=O)CN(C)[C@H]2CCCc3ccccc32)no1	8126228	KTFUUTCURLBXHR-HNNXBMFYSA-N	299.374	2.931	0	50	CFAA	
CCCCN(CCCCO)c1nc(C)nc2oc(C)nc12	55119177	JZUPPAOCJBATQD-UHFFFAOYSA-N	292.383	2.614	0	50	CFAA	
CCc1cnc(C)nc1N(C)C[C@H]1CCN(C(C)C)C1	65406810	VWXFDTIFQXBQOX-CQSZACIVSA-N	276.428	2.514	0	50	CFAA	
O=C(N[C@@H](c1ccc(F)cc1)C(F)(F)F)c1cnccn1	118246556	QSYXPSPSXIISIJ-NSHDSACASA-N	299.227	2.649	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N[C@H](C)c1ccc(F)c(F)c1	252523133	BYFACPQTBQDYMB-KSQLKPTDSA-N	283.318	2.956	0	50	CFAA	
COc1ccc(C=O)cc1COc1ccc2c(c1)OCO2	2557852	SZTQVICBUZZYOG-UHFFFAOYSA-N	286.283	2.815	0	50	CFAA	
O=C(CCCc1ccc(F)cc1)NC[C@@H]1CCCOC1	219298228	CIRCOAWLGGTAIP-AWEZNQCLSA-N	279.355	2.691	0	50	CFAA	
C[C@H](Cc1ccccc1)N1C(=O)NC(=O)[C@@H]1c1ccccc1	71771005	RGMJIGDRQDVZJO-CJNGLKHVSA-N	294.354	2.911	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)N2CCC[C@@H]2c2ncc[nH]2)c1	331679751	ZZGFTJPZORQHHM-DZGCQCFKSA-N	299.374	2.849	0	50	CFAA	
Oc1ccc2c(c1)[C@H]1CCCCC[C@@]1(N1CCOCC1)O2	71772735	RHAXJJRCYIQPBO-NVXWUHKLSA-N	289.375	2.861	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCC1(O)CCCCC1	75208900	YYXKXWLEWGJSEB-OAHLLOKOSA-N	287.403	2.918	0	50	CFAA	
c1cn(-c2ccc(CN3CC[C@@H]([C@H]4CCOC4)C3)cc2)cn1	372154373	FTOKKMIODNPQHW-SJORKVTESA-N	297.402	2.731	0	50	CFAA	
Cc1nc(C2CC(O)C2)cc(N2CCCCCCC2)n1	219853356	NQBMNNSXZHAWTG-UHFFFAOYSA-N	275.396	2.794	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)on1	215886942	CYAQSCHFTOGXJE-UHFFFAOYSA-N	262.357	2.636	0	50	CFAA	
CC1(CNC(=O)C[C@@H](c2ccccc2)c2ccco2)COC1	215846219	MNOGBUFPMRWJJE-HNNXBMFYSA-N	299.370	2.954	0	50	CFAA	
Cn1ccnc1-c1nccn1-c1ccc2[nH]ccc2c1	72436005	QJQRANJYAAXAAQ-UHFFFAOYSA-N	263.304	2.754	0	50	CFAA	
COCCC(=O)N1CCCC[C@@H]1c1ccc(F)cc1	77287891	AAKSQMQVNMLSLI-CQSZACIVSA-N	265.328	2.916	0	50	CFAA	
CC1(C)O[C@]2(CCCO2)C(C)(C)O[C@]12CCCO2	45072289	FEHNLLQQIZUSFP-ZIAGYGMSSA-N	256.342	2.604	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@@H](Cc3ccccc3)C2)c1	336526162	AKDDETHHFOUYJY-HNNXBMFYSA-N	283.375	2.515	0	50	CFAA	
CCOc1ccc(CC(=O)N[C@H](C)c2nc(C)c[nH]2)cc1	223362275	NEOKCAKKKHXQHW-GFCCVEGCSA-N	287.363	2.537	0	50	CFAA	
O=C(N[C@@H]1CCC[C@H](C2CC2)C1)N1CC[C@@]2(CCOC2)C1	425864675	GQLRNEOZMXGJIW-ZMSDIMECSA-N	292.423	2.777	0	50	CFAA	
CCOC[C@H]1CCCN1C(=O)Nc1cc(F)ccc1OC	95523585	NBCIYBXPXZSXCV-GFCCVEGCSA-N	296.342	2.867	0	50	CFAA	
CCN(Cc1cccc(C(=O)O)n1)[C@@H]1CCOC(C)(C)C1	97729503	PFGLTAWPBTZFHO-CYBMUJFWSA-N	292.379	2.559	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@@H]1CC	95882805	UOTCUJGGSUJBJM-GDBMZVCRSA-N	261.365	2.949	0	50	CFAA	
CN(C)CCN1C[C@@H]2c3c([nH]c4ccccc34)CC[C@H]2C1	248051735	XRNHNPCQILWJPN-ZFWWWQNUSA-N	283.419	2.691	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)c1noc2c1CCCC2	299459168	XVKLKEPWFNLMCT-UHFFFAOYSA-N	288.351	2.658	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@]41[C@H]4C=C[C@@H](C4)[C@]312	257357173	MLXNOWZZWJVSND-SSURILARSA-N	296.391	2.671	0	50	CFAA	
CC(C)O[C@H](C)C(=O)NCc1ccc2ccccc2n1	299766817	FYSWYAQXTMZTPP-GFCCVEGCSA-N	272.348	2.665	0	50	CFAA	
Cc1cncnc1C1CCN(C(=O)[C@@H]2CC=CCC2)CC1	299790951	CXMZSONFBMIFSI-OAHLLOKOSA-N	285.391	2.847	0	50	CFAA	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC12CCC2	575447788	WRNDOFPOBRBTPW-NSHDSACASA-N	283.368	2.587	0	50	CFAA	
Cc1cnc(C)c(N(C)Cc2nc3ccccc3[nH]2)n1	825243038	WQKSCEMIPJDKGT-UHFFFAOYSA-N	267.336	2.606	0	50	CFAA	
CC(C)=C=CC(C)(C)[C@@H](C)N[C@@H]1CCc2ncnn2C1	1875275019	ODZJFBOBYWZSST-ZIAGYGMSSA-N	274.412	2.719	0	50	CFAA	
C[C@@H](N)[C@@H]1CCCN(c2nccnc2-c2ccccc2)C1	1875307798	KUFVCEBBGOQZMS-UKRRQHHQSA-N	282.391	2.707	0	50	CFAA	
COC1(OC)CCOC[C@H]1CCNCc1ccccc1C	952994388	ORAHCMUTLCYXSI-MRXNPFEDSA-N	293.407	2.500	0	50	CFAA	
Cc1ccc2sc(N[C@H]3CC[C@H](O)[C@H](O)CC3)nc2c1	1458615770	PMBRZBYXUVLWDH-UOJUARBOSA-N	292.404	2.681	0	50	CFAA	
CC[C@@H](C)Cc1nc(-c2cncn2C)n(C(C)C)n1	952971656	UDVKFRGDDIADBM-LLVKDONJSA-N	261.373	2.848	0	50	CFAA	
CCc1cnc2[nH]cnc(NCC[C@H]3CCCN(C)C3)c1-2	894168628	YGGNWEPDNGOFMX-GFCCVEGCSA-N	287.411	2.616	0	50	CFAA	
FC(F)(F)CCc1noc(COc2ccsn2)n1	1775993433	QLAMFJMLBXRYGT-UHFFFAOYSA-N	279.243	2.600	0	50	CFAA	
CCc1onc(C)c1/C=C/c1nccc(-c2cnn(C)c2)n1	899366319	KMWUOYNXHOZCKT-AATRIKPKSA-N	295.346	2.906	0	50	CFAA	
CCn1ccnc1C1CCN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)CC1	1565527437	KXFINJUBWJLYKY-IMJJTQAJSA-N	299.418	2.821	0	50	CFAA	
Cc1nc2ccc(NCc3cccc(Cl)c3F)nn2n1	1322525867	BFEQQBKXVGXFEH-UHFFFAOYSA-N	291.717	2.837	0	50	CFAA	
O=C(O)Cc1ccc(NC(=O)C2CCC=CCC2)cc1	634804216	ZSJIUQFEFQYWPW-UHFFFAOYSA-N	273.332	2.999	0	50	CFAA	
Brc1cc(-c2nc(-c3cnccn3)no2)co1	225462795	GHKJDJWVSOGNJC-UHFFFAOYSA-N	293.080	2.549	0	50	CFAA	
COc1ccc2oc(C)c(C(=O)NOCCSC)c2c1	225436016	WALALPKMOHLOOD-UHFFFAOYSA-N	295.360	2.774	0	50	CFAA	
CCc1nnc(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)s1	563258073	RPBZCVUJSXVEIG-NEPJUHHUSA-N	287.388	2.520	0	50	CFAA	
C[C@@H]1CCc2ccccc2[C@H]1NC(=O)C[C@@H]1CCN(C)C1	585132333	ULRCFFVEGJVDJE-GLJUWKHASA-N	286.419	2.768	0	50	CFAA	
COc1ccc(/C=C/C(=O)NC2CCCC2)cc1OC	146233	YUGYJICCKSDTRS-CSKARUKUSA-N	275.348	2.776	0	50	CFAA	
COc1cc(Cl)cc(C(=O)NC[C@@H]2CC2(F)F)c1	1857694207	DYYQVPBKKJQIEB-QMMMGPOBSA-N	275.682	2.734	0	50	CFAA	
CNC(=O)c1cc(-c2cccnc2N(C)C)ccc1Cl	1875249153	HTDPRONSEJFSQX-UHFFFAOYSA-N	289.766	2.828	0	50	CFAA	
COc1ccccc1[C@H]1CN(CC2CCC2)C[C@@H]1C(=O)O	212806916	RKXVQSYIEXIPMJ-CABCVRRESA-N	289.375	2.595	0	50	CFAA	
CN(Cc1ccco1)[C@@H](C(=O)O)c1ccsc1	579240446	OWNJJABJBXDFAU-LLVKDONJSA-N	251.307	2.599	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1	157495914	NVYDMJWILLBADV-AWEZNQCLSA-N	281.739	2.585	0	50	CFAA	
COc1ccc(-c2cncc(C(N)=O)c2)c2ccc(C)nc12	19836544	YPRJUJIXHLDCAT-UHFFFAOYSA-N	293.326	2.713	0	50	CFAA	
CO[C@H]1C[C@@H](N(C)c2ncnc3c2oc2ccccc23)C1	241466078	NURGCIJCSNAKCY-PHIMTYICSA-N	283.331	2.990	0	50	CFAA	
Cc1ccc(C2=CCN(C(=O)[C@@H]3C[C@@H]4CC[C@H]3N4)CC2)cc1	1650425140	MHZAGHCNTJQXEE-RCCFBDPRSA-N	296.414	2.751	0	50	CFAA	
Cc1nc2cc(-c3ccc(C(N)=O)nc3)ccc2s1	1239556242	WJHFAFXFZKAYHJ-UHFFFAOYSA-N	269.329	2.766	0	50	CFAA	
O=C(N[C@H]1CC[C@H](Nc2ccccn2)CC1)N1CCCC1	836212704	VTJIOLRTBKKROZ-HDJSIYSDSA-N	288.395	2.610	0	50	CFAA	
CC(C)(C)c1ccccc1OCC(=O)N1CCCC1	8049098	MQYMBKNSTCYWJB-UHFFFAOYSA-N	261.365	2.985	0	50	CFAA	
Cc1cc(C)cc(CN2CCC[C@@H]2C(=O)NC2CC2)c1	170908713	AJNJBFKUJGLFKU-MRXNPFEDSA-N	272.392	2.546	0	50	CFAA	
CN(CCCCC(=O)O)[C@H]1CCc2ccccc2C1	181563802	GRPAKKUAAHFZKZ-HNNXBMFYSA-N	261.365	2.731	0	50	CFAA	
O=C1N(Cc2ccccc2F)c2ccccc2C12OCCO2	4727991	YWIHUPMVAIETAJ-UHFFFAOYSA-N	299.301	2.572	0	50	CFAA	
N[C@@H]1CC2(CC2)Oc2ccc(Br)cc21	2325865110	NAKNFIUUDKBJGP-SECBINFHSA-N	254.127	2.764	0	50	CFAA	
COC(=O)c1ccc(OC(=O)c2cccc(OC)c2)cc1	149569	ZSUQERXKZLHGHH-UHFFFAOYSA-N	286.283	2.701	0	50	CFAA	biogenic
CC(=O)CCS(=O)(=O)c1c(C)c(C)cc(C)c1C	199071	GXJJGCSFRRECME-UHFFFAOYSA-N	268.378	2.673	0	50	CFAA	
Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)O)nn12	380703	SRNOGSRXJDCVQJ-UHFFFAOYSA-N	271.251	2.542	0	50	CFAA	
OCSc1nnc(-c2cccc(Br)c2)o1	392167	RYQAGWYFVKVTEI-UHFFFAOYSA-N	287.138	2.541	0	50	CFAA	
CC(=O)c1cn(CC(=O)NC2CCCC2)c2ccccc12	807264	WQRDUPYFFSSAFH-UHFFFAOYSA-N	284.359	2.903	0	50	CFAA	
CCCc1cc(C(N)=O)c(NC(=O)c2ccco2)s1	1052067	VHUHZIJTIHCTRN-UHFFFAOYSA-N	278.333	2.645	0	50	CFAA	
OCc1cn(-c2ccccc2F)nc1-c1cccnc1	2541936	JXDZLUGACDBSIY-UHFFFAOYSA-N	269.279	2.566	0	50	CFAA	
Cc1cc(-c2cccc3c2OCC3)nc(C)c1C(=O)O	2356156300	VFOLMAMXUZXOLF-UHFFFAOYSA-N	269.300	2.999	0	50	CFAA	
COc1ccc(-c2cnc3cnccn23)c2cccnc12	2356164218	KAPOVFDPDKPQJF-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
CC1(C)Cc2cccc(CN[C@@H]3CCc4[nH]ncc4C3)c2O1	119344063	IKHBUZIAKRVNDQ-OAHLLOKOSA-N	297.402	2.770	0	50	CFAA	
CCOC(=O)[C@H]1CCc2ccc(Br)cc2C1=O	113856167	NVPPZACQBBTTSF-JTQLQIEISA-N	297.148	2.757	0	50	CFAA	
Oc1nc(Cl)nc2cc(Br)ccc12	26899522	YPHTXSWJCJHDKU-UHFFFAOYSA-N	259.490	2.751	0	50	CFAA	
CC(C)c1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1	54566323	XLJRRPSIEOLGNH-RMKNXTFCSA-N	272.392	2.597	0	50	CFAA	
Cc1cnn(-c2ccc(C(=O)NCc3ccccc3)o2)c1	65424513	ATCFMYRHYRFMEA-UHFFFAOYSA-N	281.315	2.704	0	50	CFAA	
Fc1ccccc1-c1noc2c1CN(c1cnccn1)CC2	67742651	WABZXSCOKZDOIJ-UHFFFAOYSA-N	296.305	2.833	0	50	CFAA	
C[C@H](Cc1ccsc1)N[C@@H]1c2ccccc2C[C@H]1O	241383396	MVBMFASRWLHWOD-HFBAOOFYSA-N	273.401	2.927	0	50	CFAA	
Cc1ccnc(N2CC(C)(C)[C@H]2c2ccncc2)n1	253433309	VKXDBNLUAGZVCN-CYBMUJFWSA-N	254.337	2.768	0	50	CFAA	
CCc1cc(NC(=O)C(F)(F)c2ccccc2F)[nH]n1	253420993	SVYZXDYHEYHEAK-UHFFFAOYSA-N	283.253	2.842	0	50	CFAA	
CCc1ccccc1CN1CCN(c2cccnc2)CC1	216334761	CZZNNMWDRPTTCG-UHFFFAOYSA-N	281.403	2.966	0	50	CFAA	
Cc1[nH]c2ccc(CNc3nccc(N)n3)cc2c1C	71755421	FGWSBXOIMOTPLB-UHFFFAOYSA-N	267.336	2.769	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)no1	334301401	XLVGUEZGYAOEDX-DOMZBBRYSA-N	294.301	2.569	0	50	CFAA	
Cc1ccc(C)c([C@H]2CC(=O)Nc3c2c(C)nn3C)c1	72115728	GYBGKRDLLHEQMP-CYBMUJFWSA-N	269.348	2.819	0	50	CFAA	
O=C(Nc1cc(F)ccc1F)N1CCC[C@]2(CCNC2)C1	335259691	LGQRYQCAQXMPSK-OAHLLOKOSA-N	295.333	2.572	0	50	CFAA	
C[C@@]1(CNC(=O)c2ccc3ccccc3c2)CCOC1	335695630	DURYIUJIWFOVTJ-KRWDZBQOSA-N	269.344	2.996	0	50	CFAA	
Cc1cc[nH]c1C(=O)N1CCC[C@@H]1c1cccnc1	335843583	HNJDHEJWKFKKFJ-CYBMUJFWSA-N	255.321	2.695	0	50	CFAA	
O[C@H](Cc1ccc(F)cc1)CN1CCC[C@H]2CCC[C@@H]21	339005380	OLQYMBYJCTUWLS-OIISXLGYSA-N	277.383	2.994	0	50	CFAA	
Cc1nc(C(=O)N2CCC(C(F)(F)F)CC2)cs1	81312288	FRHWFTQOWSDCFA-UHFFFAOYSA-N	278.299	2.866	0	50	CFAA	
O=C(Cc1cncnc1)N[C@H]1CCCCC12CCCC2	291358806	XWDRSVHJHGAOBZ-AWEZNQCLSA-N	273.380	2.638	0	50	CFAA	
CO[C@H]1CCC[C@@H](NC(=O)Cc2cnc3ccccc3c2)C1	225490080	AYFUTXRYCBUIHQ-CVEARBPZSA-N	298.386	2.851	0	50	CFAA	
CCc1nc(-c2ccc(OC)c3ncccc23)n(C)n1	426667714	YNDFIDWOJKPBLS-UHFFFAOYSA-N	268.320	2.601	0	50	CFAA	
Cc1nn(CCC(N)=O)c(C)c1-c1cc2ccccc2o1	426387852	UZJJEHJCWHQWDT-UHFFFAOYSA-N	283.331	2.789	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)C1	239025328	BKNOKSUCUYOJSB-AQCRWYFXSA-N	293.407	2.628	0	50	CFAA	
CCn1ncc(C(=O)N2CC[C@@H]2c2ccc(Cl)cc2)n1	293450398	XQGBMUYGBWONNS-CYBMUJFWSA-N	290.754	2.539	0	50	CFAA	
Fc1ccc(Cc2cnc([C@H]3CCCNC3)o2)cc1	96032175	MQMPCDCSFVMEFM-LBPRGKRZSA-N	260.312	2.872	0	50	CFAA	
CCCN1CCC[C@@H](CNc2ncc(CC)cn2)C1	95368032	PXFILULMWDLJIJ-AWEZNQCLSA-N	262.401	2.573	0	50	CFAA	
CN1CCCC[C@H]1CCn1c(=O)ccc2ccccc21	95378635	JJJVAGXTCZXELK-HNNXBMFYSA-N	270.376	2.876	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	239331256	KJGYHSSEUUSQCB-FQOPFDEGSA-N	257.333	2.926	0	50	CFAA	
COc1nccnc1CN[C@@H]1CCCc2ccc(C)cc21	295965599	ICXGHQTYNSZXCM-OAHLLOKOSA-N	283.375	2.961	0	50	CFAA	
CCCc1nc(C)c(CN[C@H]2CCCOC2)s1	534651704	XSBOMXXBFAOSBV-NSHDSACASA-N	254.399	2.673	0	50	CFAA	
C[C@H](NC(=O)N1CC(N2CCCCC2)C1)c1ccccc1	534658950	NDWWLXULCMBTKZ-AWEZNQCLSA-N	287.407	2.627	0	50	CFAA	
CNc1ncc(CN(C)C(=O)Nc2cc(C)cc(C)c2)cn1	299794372	JUMFUJYNYMMBEO-UHFFFAOYSA-N	299.378	2.799	0	50	CFAA	
Cc1ncc(C(=O)N[C@@H](c2cccnc2)C(C)C)c(C)n1	299802770	PGFSSXQSRVQMLB-OAHLLOKOSA-N	284.363	2.616	0	50	CFAA	
CC1(C)C[C@@]1(CNc1cc(N)ncn1)c1ccccc1	827593183	RCUZOQPPPPUJFS-MRXNPFEDSA-N	268.364	2.839	0	50	CFAA	
CCc1nccn1C[C@H](C)N1CC(Oc2ccccc2)C1	584901286	MJNWGVWGELQMFD-AWEZNQCLSA-N	285.391	2.597	0	50	CFAA	
C[C@H](c1cccnc1)N(C)C(=O)CCc1cccc(O)c1	1548635187	YWOBINHECMNHKC-CYBMUJFWSA-N	284.359	2.939	0	50	CFAA	
CC(C)c1cc([C@@H]2CCCN(C(=O)NC3CC3)C2)n[nH]1	871624188	UKLLXNLHJWNIFR-LLVKDONJSA-N	276.384	2.585	0	50	CFAA	
COC1(OC)CC2(CN(Cc3cc(C)no3)[C@@H]2C(C)C)C1	877871605	STJWNJCWBPLSBK-CQSZACIVSA-N	294.395	2.593	0	50	CFAA	
O=C(NCc1cnc2c(F)cccc2c1)N1CCCC1	1875298663	IXQPLIVBJJSICB-UHFFFAOYSA-N	273.311	2.679	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCOCC2)CC1	72194293	OAPWGOWNVFTFPJ-UHFFFAOYSA-N	255.358	2.814	0	50	CFAA	in-vitro
C=CC(=O)Nc1cccc(-c2noc([C@H]3CCCO3)n2)c1	888102240	ILXQJVOWEOGGQY-GFCCVEGCSA-N	285.303	2.713	0	50	CFAA	
CCNc1nccnc1N1CCC[C@H]1COC(C)(C)C	895659888	CXQSHOGOKBUYMH-LBPRGKRZSA-N	278.400	2.692	0	50	CFAA	
CCc1c[nH]c2ncnc(N3CCC[C@@H](c4cc[nH]n4)C3)c12	891920937	LMWOVZQLYSRKAE-GFCCVEGCSA-N	296.378	2.627	0	50	CFAA	
C[C@H](NCCC[S@](C)=O)c1nccc2ccccc12	1183939654	NIORNSQDLMHFAF-BUXKBTBVSA-N	276.405	2.654	0	50	CFAA	
CC(C)(C)OC(=O)Nc1nc(C(F)(F)C(=O)O)cs1	1535643106	CAFIRNJIKQISHT-UHFFFAOYSA-N	294.279	2.667	0	50	CFAA	
O=C1CN(CCc2cccs2)CCN1c1cccs1	186081389	FQDSGABFAHIPFC-UHFFFAOYSA-N	292.429	2.701	0	50	CFAA	
CNC(=O)c1ccc(Br)c2ccccc12	85477087	KRDHYMHAWWPJEP-UHFFFAOYSA-N	264.122	2.962	0	50	CFAA	in-vitro
ClC1(Cl)C[C@H]1CNCc1nncn1-c1ccccc1	585117452	DQQWODOAEFBZMV-JTQLQIEISA-N	297.189	2.551	0	50	CFAA	
CN(C(=O)NC[C@@H]1C[C@]12CCc1ccccc12)C1CC1	170030429	CJTYHTGAMITPAG-SUMWQHHRSA-N	270.376	2.694	0	50	CFAA	
CC(=O)c1ccc(NC(=O)NCC(F)(F)C(F)F)cc1	170616955	HBDYOHFSSMQDLE-UHFFFAOYSA-N	292.232	2.911	0	50	CFAA	
CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3	585203509	OWXXIDYEZZCTBP-UHFFFAOYSA-N	279.321	2.555	0	50	CFAA	
O=C(Cc1ccc(F)cc1F)NC1CCCCC1	136029	KGYKCULNMQIILE-UHFFFAOYSA-N	253.292	2.956	0	50	CFAA	
CN(C(=O)c1cn[nH]c1)[C@H]1CCC[C@H]1Cc1ccccc1	408513886	ZHEVAOVPSSCKMF-HOCLYGCPSA-N	283.375	2.893	0	50	CFAA	
CCc1cnccc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	188727932	QTLFAQMSFYAFAR-HIFRSBDPSA-N	290.407	2.825	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1C	190479874	AHQSOAMKWUUXQL-LLVKDONJSA-N	295.766	2.894	0	50	CFAA	
CN(Cc1ccncc1)C(=O)C(F)(F)c1ccccc1	194536897	OTARSJNXCCTPKA-UHFFFAOYSA-N	276.286	2.832	0	50	CFAA	
C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)NCCCCO	194977345	KTVUBZVGYXEMBW-ZDUSSCGKSA-N	293.407	2.640	0	50	CFAA	
CC(C)(C(=O)O)C(=O)Nc1ccc2c3c(cccc13)CC2	571088924	WWPRTKNSJSDFLY-UHFFFAOYSA-N	283.327	2.988	0	50	CFAA	
CCO[C@H]1C[C@H](Nc2cc(C)nc(-c3cccnc3)n2)C1	664280296	CAXYQQXLYHRBRO-HDJSIYSDSA-N	284.363	2.826	0	50	CFAA	
CC[C@H]1CCCC[C@H]1CNC(=O)NCC1CCNCC1	581933624	PNFVZCPKCLXSPZ-GJZGRUSLSA-N	281.444	2.502	0	50	CFAA	
CC(C)c1ccc(N2CCC(CN3CCCC3)CC2)nn1	1506427419	JJLBERMZGCGBFW-UHFFFAOYSA-N	288.439	2.912	0	50	CFAA	
O[C@@]1(C(F)(F)F)CC(/C=C/c2ccccc2)=NO1	61006	NNGURARYUDHTQH-MLRMMBSGSA-N	257.211	2.727	0	50	CFAA	
CCc1ccc([C@H]2CCCN2C(=O)C[C@@H](C)OC)o1	363176048	DWWQUOANZNAZES-DGCLKSJQSA-N	265.353	2.931	0	50	CFAA	
CCCC[C@H]1CN(Cc2ccc(CO)o2)C[C@@H](C2CC2)O1	1615739902	OCDCTFQBMZCLOV-YOEHRIQHSA-N	293.407	2.942	0	50	CFAA	
O=C(NCCc1ccncc1F)OCc1ccccc1	1772572685	ZOGCDPSUOKHBLF-UHFFFAOYSA-N	274.295	2.690	0	50	CFAA	
O=C(c1c(O)cc(Cl)cc1Cl)N1CCCC1	267077211	QBHXXTZMOJLAGL-UHFFFAOYSA-N	260.120	2.935	0	50	CFAA	
CCCCOc1nc2ccccc2nc1N1CCOCC1	5451357	ZDJWCIVGCDBTQD-UHFFFAOYSA-N	287.363	2.645	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1	5814243	UMDBVNGVKPGPTD-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
Cc1nc[nH]c1CN1CCO[C@H](CCCC(C)C)C1	12301941	ASCVVNIXOWMMPH-CQSZACIVSA-N	265.401	2.745	0	50	CFAA	
CC(C)c1cc(C(N)=O)c(NC(=O)c2ccncc2)s1	12382851	HBWPPSLDAIWLPC-UHFFFAOYSA-N	289.360	2.618	0	50	CFAA	
CCCNC(=O)c1cc(F)ccc1Br	16159684	IHDSYOIPWUFKCN-UHFFFAOYSA-N	260.106	2.728	0	50	CFAA	
CCCc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)cs1	16604639	MSIKOUHZMXMYAO-PHIMTYICSA-N	267.394	2.950	0	50	CFAA	
CCCN1CCC(NC(=O)CCC2CCCC2)CC1	16605685	ZUGCSMRWQYLPGF-UHFFFAOYSA-N	266.429	2.947	0	50	CFAA	
CC(C)(C)Cc1cc(NC(=O)c2cccnc2)[nH]n1	151666986	ASIVJSNPXLSYTM-UHFFFAOYSA-N	258.325	2.646	0	50	CFAA	
COc1cccc(NC2CCN(c3ccnc(C)n3)CC2)c1	608085857	WOKAEXKDUABLOT-UHFFFAOYSA-N	298.390	2.875	0	50	CFAA	
O=C(O)CC[C@@](F)(Cl)C(F)(F)Br	4241479	FLKLWPCROADJHL-BYPYZUCNSA-N	269.444	2.744	0	50	CFAA	in-vitro
COC1(CC(=O)NCCc2c[nH]c3ccccc23)CCC1	234625140	LLZXKMXWYBQGHN-UHFFFAOYSA-N	286.375	2.786	0	50	CFAA	
Cc1c(C(=O)N2CC[C@@H](C(=O)O)C2)oc2c(C)cccc12	237752472	UWZLKFWPKSQCFI-LLVKDONJSA-N	287.315	2.596	0	50	CFAA	
O=S(=O)(NCc1ccccc1)c1cnc2ccccc2c1	252499902	SIKFWCLFYBDREJ-UHFFFAOYSA-N	298.367	2.713	0	50	CFAA	
CC(C)=CCCNC(=O)N[C@@H]1CCCC12CCOCC2	367161311	UZIMUEIZYLBVOV-CQSZACIVSA-N	280.412	2.991	0	50	CFAA	
ClC1(Cl)C[C@H]1CN1CCC[C@H](c2cc[nH]n2)C1	916740320	SCAZFEZEICKVIF-UWVGGRQHSA-N	274.195	2.783	0	50	CFAA	
C[C@@H]1CC[C@H](CO)CN1c1ccc(C(F)(F)F)cn1	225590974	ZZHHLZCPGUXOEL-ZJUUUORDSA-N	274.286	2.698	0	50	CFAA	
C[C@@H](N)CC(=O)N(Cc1ccccc1)CC1CCC1	261921461	XQUIKJOJRWSDNK-CYBMUJFWSA-N	260.381	2.553	0	50	CFAA	
Cc1ccc(NC(=O)COC2CCCC2)cc1C(=O)O	262456145	HUSJZJJIGUMJOU-UHFFFAOYSA-N	277.320	2.591	0	50	CFAA	
CC1(C)C[C@H](O)CCN(CCOc2ccc(F)cc2)C1	395404066	UOSQVQOZRCWZED-CQSZACIVSA-N	281.371	2.687	0	50	CFAA	
O=C(CC[C@H]1COc2ccccc2O1)NCc1ccco1	376925	NBHYJZVCXZMVJU-ZDUSSCGKSA-N	287.315	2.516	0	50	CFAA	
CC[C@@H]1C[C@H](C(=O)O)N(C(=O)c2cc(C)c(F)cc2F)C1	2325776887	LIQUYGXNSZQKIJ-NOZJJQNGSA-N	297.301	2.599	0	50	CFAA	
COC(=O)CCC(=O)Nc1cccc(Cl)c1C	143061	BDHNYHOVLQBBOM-UHFFFAOYSA-N	255.701	2.540	0	50	CFAA	
CCSc1cnn(-c2ccccc2)c(=O)c1Cl	271966	TVIBWFLNOPASNJ-UHFFFAOYSA-N	266.753	2.998	0	50	CFAA	
COc1cccc(C(=O)O[C@H](C)CN2CCCCC2)c1	375663	IUXSRSZLONIJHD-CYBMUJFWSA-N	277.364	2.726	0	50	CFAA	
CCSc1nnc(NC(=O)c2cccc(OC)c2)s1	439228	UKIQKGVTPNNZSF-UHFFFAOYSA-N	295.389	2.911	0	50	CFAA	
NC1=N[C@@H](c2ccccc2Cl)n2c(nc3ccccc32)N1	537421	URWIOPDOCKHPTA-CYBMUJFWSA-N	297.749	2.977	0	50	CFAA	
COc1ccc(C(=O)NC(C)C)cc1Br	615351	KQFMDXYCVOYXJP-UHFFFAOYSA-N	272.142	2.596	0	50	CFAA	
O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1	2172250	GNWMMQXKVPLTSP-UHFFFAOYSA-N	276.242	2.542	0	50	CFAA	
CC(C)CCNC(=O)C(=O)NCc1ccc(C(C)C)cc1	3004352	UJJSAAZAHATUTN-UHFFFAOYSA-N	290.407	2.589	0	50	CFAA	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)cc1	4722313	JTVYJUYDRJWKRE-NSHDSACASA-N	291.347	2.966	0	50	CFAA	
COc1cccc(-c2cc(=O)[nH]c3c2N2CCC3CC2)c1	101697626	OBXFIUMKFCZJTQ-UHFFFAOYSA-N	282.343	2.748	0	50	CFAA	
Cc1cc2c(OC[C@@H](O)CN3CCCCC3)cccc2[nH]1	1405774	ABRVRWMUZLYYHR-AWEZNQCLSA-N	288.391	2.702	0	50	CFAA	
COCCN(C/C=C/c1ccccc1)C[C@H]1CCOC1	55196856	SBAOKCFKUQVXAX-ZGRWHYIRSA-N	275.392	2.685	0	50	CFAA	
C[C@H](c1nc([C@@H]2CCOC2)no1)c1cccs1	120115492	PBHNZUWOSJKPGY-DTWKUNHWSA-N	250.323	2.787	0	50	CFAA	
COC(=O)c1c(C)ccc(F)c1I	117366322	ZJSUHJFLNWZMBJ-UHFFFAOYSA-N	294.063	2.525	0	50	CFAA	
CO[C@H](C(=O)Nc1cnc2n1CCCC2)c1ccccc1	67726705	CJBAPPHNAYBHBG-HNNXBMFYSA-N	285.347	2.546	0	50	CFAA	
C1CCc2[nH]c([C@H]3CCCN3CCOCC3CC3)nc2C1	328637288	ONUPBJMRJKWRBD-MRXNPFEDSA-N	289.423	2.852	0	50	CFAA	
O=Cc1ccccc1OCc1nnsc1Cl	1391795	YIRQYAVZWIHRJA-UHFFFAOYSA-N	254.698	2.583	0	50	CFAA	
O=C1NC2(NN1c1ccccc1)C1CC3CC(C1)CC2C3	1384938	LBTDMALBMKPBED-UHFFFAOYSA-N	283.375	2.873	0	50	CFAA	
Cc1nc2ncccn2c1-c1nc(-c2cccs2)no1	32582151	ZQWGGOZJJPSURN-UHFFFAOYSA-N	283.316	2.816	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)c2c(F)ccc(O)c2F)C1	253419418	PZEYZWPSIYRMQJ-SECBINFHSA-N	269.291	2.933	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCC[C@@H]1C(=O)O	235764436	MQISMXVQJQGMGN-NWDGAFQWSA-N	281.739	2.632	0	50	CFAA	
COc1ccc2[nH]c(C(=O)N(C)Cc3cc(C)no3)cc2c1	216091805	DRLFDYFQBOUEGC-UHFFFAOYSA-N	299.330	2.745	0	50	CFAA	
CS[C@@H](C)CCN1CCCN(Cc2cccnc2)CC1	215470314	UMMYNLQNSMSOKM-HNNXBMFYSA-N	293.480	2.731	0	50	CFAA	
Cc1cc(=NC(=O)N2CCc3cccc(F)c3[C@H]2C)[nH]o1	606475242	FUKVTDUYWUKAAS-SNVBAGLBSA-N	289.310	2.695	0	50	CFAA	
O=C(CSc1ccccc1)N1CCC[C@H]1[C@H]1CCCO1	284748394	RBDKYYFTQUYSMA-LSDHHAIUSA-N	291.416	2.949	0	50	CFAA	
O[C@@H](CN1CCOCC1)c1ccc(-c2ccsc2)cc1	32590520	JOXLDJHWRPGVQS-INIZCTEOSA-N	289.400	2.781	0	50	CFAA	
COc1ccnc([C@@H](C)NCc2scnc2C)c1	863983325	FUJLDPKQEABTFL-SECBINFHSA-N	263.366	2.706	0	50	CFAA	
CN(C)Cc1cccc(CNC(=O)c2[nH]ccc2C2CC2)c1	457424807	DDHWJPGKPVXLAH-UHFFFAOYSA-N	297.402	2.884	0	50	CFAA	
CNc1cc(-c2cccc3nc(C)ccc23)nc(N)n1	215085038	IVAIKHOYYVMTIZ-UHFFFAOYSA-N	265.320	2.624	0	50	CFAA	
Cc1cc(C)c2c(CC(=O)NCCc3cnc[nH]3)coc2c1	216016003	PJFKWNRMKCHJMR-UHFFFAOYSA-N	297.358	2.674	0	50	CFAA	
O=S(=O)(/C=C\N1CCCCC1)Cc1ccccc1	44628568	DFSIBCZPSVYDNV-QXMHVHEDSA-N	265.378	2.559	0	50	CFAA	
CC(C)Oc1ccccc1-c1cncc(C(=O)N(C)C)n1	426388602	XHKTZXOBCXQGBP-UHFFFAOYSA-N	285.347	2.633	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@@]3(C)O2)cc1C	226627988	DXVZXQJGPYYTCS-LTCOOKNTSA-N	297.354	2.526	0	50	CFAA	
CCSc1cc(Cl)ccc1C(=O)Nc1nnc[nH]1	130945271	WTLVYAZLWOKMNC-UHFFFAOYSA-N	282.756	2.822	0	50	CFAA	
c1ccc(CCN2CCC(Nc3cnccn3)CC2)cc1	192808914	VOOONZGRSFVBBK-UHFFFAOYSA-N	282.391	2.596	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](Cc1ccc(N)nc1C)C2	95499424	ZPHUHIZAMBVESK-LBPRGKRZSA-N	284.359	2.775	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)c1cc(CC(C)C)no1	91434678	IJAFBXSFEUDJPR-UHFFFAOYSA-N	287.363	2.849	0	50	CFAA	
CO[C@H]1CCN(C(=O)Nc2cc(F)cc(F)c2Cl)C1	97495445	ACXPGNLAHXDYGS-QMMMGPOBSA-N	290.697	2.871	0	50	CFAA	
CCCCn1nc(-c2ccncc2)nc1-c1cnccn1	95529878	JKZOMBZEFDENQZ-UHFFFAOYSA-N	280.335	2.597	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H](C)C2=CCCCC2)[nH]n1	91871823	ZCXZONFKBJKXSV-NSHDSACASA-N	261.369	2.981	0	50	CFAA	
CC[C@]1(CO)CCCN(Cc2noc(C3CCCC3)n2)C1	91656441	ALKXACAOVCBMPU-INIZCTEOSA-N	293.411	2.712	0	50	CFAA	
CSC[C@@H]1CCCN(C(=O)c2csc(C)n2)C1	96163535	CZOSGUMPLIHQBY-SNVBAGLBSA-N	270.423	2.667	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c(C)o1	95530282	RUFQTKPLBOESAT-LSDHHAIUSA-N	278.396	2.555	0	50	CFAA	
Cc1n[nH]c(CN(C)C[C@@]2(c3ccccc3)CC2(C)C)n1	244795786	RNORZTQCRGSCIV-QGZVFWFLSA-N	284.407	2.913	0	50	CFAA	
c1ccc2c(c1)CC[C@H]2Cc1nnc([C@@H]2CCOC2)o1	299741809	GGHKRJIFMNUPIS-QWHCGFSZSA-N	270.332	2.846	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2CCCC[C@@H]2C1)N1CC2(CCCO2)C1	628789247	ZSCQSHAFMSSHON-RRFJBIMHSA-N	277.408	2.984	0	50	CFAA	
c1cc2c(cc1-c1cnn(C[C@H]3CCOC3)c1)CCCO2	629732167	MALLFIWWPGJMMV-CYBMUJFWSA-N	284.359	2.912	0	50	CFAA	
C[C@H](NC(=O)c1cccn1C1CC1)c1nc(C2CC2)no1	534655908	JRJURPIHQGDYEC-VIFPVBQESA-N	286.335	2.574	0	50	CFAA	
Cc1ncsc1C(=O)Nc1cnc(C(C)C)nc1	279998440	RIFZICWIWHWBQE-UHFFFAOYSA-N	262.338	2.617	0	50	CFAA	
Cc1ccc2c(NC(=O)NCC3(CO)CCC3)cccc2n1	299787221	VUFUHRBUSDWLGS-UHFFFAOYSA-N	299.374	2.827	0	50	CFAA	
Cc1nc([C@H](C)N(C)C(=O)Nc2cnn(C)c2)c(C)s1	299789658	ZKROUPNVJXQMMR-QMMMGPOBSA-N	293.396	2.718	0	50	CFAA	
O=C(c1ccccc1)N1CCC[C@@H](Nc2ncccc2F)C1	828177833	OHKGJCJEUHHFCA-CQSZACIVSA-N	299.349	2.937	0	50	CFAA	
COc1cccc2ncn(CCc3cccc(C)c3)c(=O)c12	584896680	TTWTXIFTMZJDAP-UHFFFAOYSA-N	294.354	2.956	0	50	CFAA	
CC[C@@H](c1cccnc1)n1cnc2ccc(OC)cc2c1=O	584889370	CVQJVDNPXHVFIU-INIZCTEOSA-N	295.342	2.800	0	50	CFAA	
Oc1nc(Cl)c(Br)cc1Br	65337532	BXKVVPGQIXAVTL-UHFFFAOYSA-N	287.338	2.966	0	50	CFAA	in-vitro
COc1ccc2c(c1)C[C@H](NCCn1cnc(C)c1C)CC2	670471961	VMFOGIRNDKWHIB-QGZVFWFLSA-N	299.418	2.656	0	50	CFAA	
COC1(OC)CCOC[C@@H]1NCc1ccc(C)cc1Cl	877871184	LYDAYYLGBFBXIA-AWEZNQCLSA-N	299.798	2.516	0	50	CFAA	
Cc1ccc2nc(C)cc(C(=O)NCC3CC3)c2c1	1875253380	PEQNHCBNNIVJJN-UHFFFAOYSA-N	254.333	2.991	0	50	CFAA	
C=CC(=O)N(Cc1cnn(C=C)c1)c1ccc(F)c(F)c1	1875388443	BEFUPIXGQJBJSX-UHFFFAOYSA-N	289.285	2.981	0	50	CFAA	
O=C(CC1(n2cccc2)CCSCC1)N1CCCC1	888103955	NWKBZBQZFSMORE-UHFFFAOYSA-N	278.421	2.723	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CCC[C@H]1C2=O	1772770699	VCGWNUQUAWWCPQ-GMTAPVOTSA-N	253.342	2.659	0	50	CFAA	
Cn1cc(CNc2ccc([C@H]3CCOC3)cc2)ccc1=O	1775998594	ZOYASJRNZAPBTL-HNNXBMFYSA-N	284.359	2.501	0	50	CFAA	
Cc1cc(C)c(NC(=O)N2CC[C@](C)(C(=O)O)C2)c(F)c1	1775996578	ODMUXWKITVZJBP-HNNXBMFYSA-N	294.326	2.771	0	50	CFAA	
C[C@H](CC(=O)N1CC(c2cc[nH]n2)C1)c1ccc(F)cc1	1775992668	UCKFBBFACVKLEQ-LLVKDONJSA-N	287.338	2.668	0	50	CFAA	
C[C@@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1nnc2ccccn12	225431886	URVDEWHSCCYIQQ-ZOBORPQBSA-N	298.390	2.733	0	50	CFAA	
Cc1c(NC(=O)[C@H]2C[C@H]2C(=O)O)cccc1C(F)(F)F	191563468	YEDRFKIAORTCKS-JGVFFNPUSA-N	287.237	2.673	0	50	CFAA	
CC(C)N(CCc1c[nH]c2ccccc12)C(=O)c1ncc[nH]1	1506396733	XKSFDMOALGLFCL-UHFFFAOYSA-N	296.374	2.984	0	50	CFAA	
CCOC(=O)[C@H](CC)SCc1cc(Cl)n(C)n1	863309094	POCQRMKNPFZVTF-VIFPVBQESA-N	276.789	2.648	0	50	CFAA	
C[C@H](O)C[C@H](C)CN[C@@H](c1ccccc1)C1(O)CCC1	1615548235	CFSIUBDFAITAIW-DZKIICNBSA-N	277.408	2.639	0	50	CFAA	
Cc1ncc(Cl)c(N(C)C[C@H]2CCN(C)C2(C)C)n1	1772712508	NKJFMEADXNKICW-LLVKDONJSA-N	282.819	2.605	0	50	CFAA	
c1ccc(-c2noc(N[C@H]3CCCN4CCC[C@@H]34)n2)cc1	1772807802	AXQDZXHNBBAHJL-KBPBESRZSA-N	284.363	2.775	0	50	CFAA	
COc1ccccc1CCNC(=O)c1cc(C)oc1C	13328062	SVJXXYVLDPICEP-UHFFFAOYSA-N	273.332	2.878	0	50	CFAA	
CCCOc1ccc(CN(C)C)cc1CN(C)C	15746312	HEWVYQOFPCPYCG-UHFFFAOYSA-N	250.386	2.599	0	50	CFAA	
Cc1cccc(NS(=O)(=O)c2ccc(F)c(C)c2)n1	16447803	NJCSNMYACLHLEJ-UHFFFAOYSA-N	280.324	2.638	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCc2ccccc2F)cs1	19853613	UXQBUHRJFGEDFS-UHFFFAOYSA-N	291.347	2.949	0	50	CFAA	
O=C(CCn1ccnc1)N1CCC(c2ccccc2)CC1	363648091	FUGYDRSWTILLFT-UHFFFAOYSA-N	283.375	2.679	0	50	CFAA	
Cc1cc(CC(=O)N2CC[C@H]2c2ccc(F)cc2)on1	618045354	GBGYBTRUHWGYCO-AWEZNQCLSA-N	274.295	2.638	0	50	CFAA	
CO[C@]1(C)C[C@@H](NC(=O)CCCc2nccs2)C1(C)C	240551702	GVMALEWSZKBKRB-IAQYHMDHSA-N	296.436	2.786	0	50	CFAA	
Cn1cncc1C(=O)Nc1ccc(Cc2ccncc2)cc1	347936358	QUKOVUBLXHOCJQ-UHFFFAOYSA-N	292.342	2.658	0	50	CFAA	
Cc1ccnc(N2CCC(OCC3CCCC3)CC2)n1	253433078	ROJBNJADQQPROT-UHFFFAOYSA-N	275.396	2.961	0	50	CFAA	
CCc1ccccc1CNC(=O)c1nc(C)oc1C	253415847	SOROVUTZSMOCFX-UHFFFAOYSA-N	258.321	2.784	0	50	CFAA	
Cc1cccc([C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]2C(=O)O)c1C	262347787	AVAFXCQQKGHJPJ-ILXRZTDVSA-N	287.359	2.688	0	50	CFAA	
CCOC(=O)c1c(C)nc2c3ccccc3ccn12	196148	LQOBCPWHDVTSJV-UHFFFAOYSA-N	254.289	2.973	0	50	CFAA	
Cc1cc(NC(=O)CCOCC(F)F)cc(C)c1O	225635672	KTIRSPPRPJSCLF-UHFFFAOYSA-N	273.279	2.619	0	50	CFAA	
Cc1cccc(CN2CC[C@](C(=O)O)(C(F)(F)F)C2)c1	113388114	GKFVPFXTYLUSFB-ZDUSSCGKSA-N	287.281	2.834	0	50	CFAA	
Cn1cnc2nc(-c3cc(F)cc4cccnc34)ncc21	2100482950	IHAMTKIKGZIRGV-UHFFFAOYSA-N	279.278	2.718	0	50	CFAA	
CCS[C@H](C)c1noc(-c2cnc3ccnn3c2C)n1	2325788975	XGVOBVUCFZDOLJ-SECBINFHSA-N	289.364	2.902	0	50	CFAA	
COc1ccccc1C(=O)Nc1nc(C)c(C(C)=O)s1	35639	OKOWDJYFYYKSMT-UHFFFAOYSA-N	290.344	2.915	0	50	CFAA	
CSc1cccc(NC(=O)CN2CCCCC2)c1	145945	CKXMWRXQGSFQJM-UHFFFAOYSA-N	264.394	2.833	0	50	CFAA	
CCc1ccc(NC(=S)NC(=O)c2ccco2)cc1	170748	IYQMYGZYERGCIW-UHFFFAOYSA-N	274.345	2.969	0	50	CFAA	
Cc1ccc(S(=O)(=O)c2ncsc2S)cc1	1857800386	UWWHAWYBNMMLBA-UHFFFAOYSA-N	271.388	2.573	0	50	CFAA	
COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)C1	512170	FCPINHHKMNMBRD-UHFFFAOYSA-N	265.696	2.524	0	50	CFAA	
NC(=O)[C@@H]1CCCN(C2CCC(c3ccccc3)CC2)C1	757707	MIXLSCIIKYNRLB-AQFXKWCLSA-N	286.419	2.910	0	50	CFAA	
CN1CCC(NCc2cccc(Br)c2)CC1	757757	RNFPTXMWZVOWLP-UHFFFAOYSA-N	283.213	2.633	0	50	CFAA	
CCN=c1[nH]c(C2(c3ccccc3)CCNCC2)cs1	2356138185	HFHNRGDMTWDGFS-UHFFFAOYSA-N	287.432	2.666	0	50	CFAA	
CCc1nnc(NC(=O)COc2ccccc2Cl)s1	2758441	QDHKRQVBQDGUPO-UHFFFAOYSA-N	297.767	2.771	0	50	CFAA	
Cc1onc(C(=O)O)c1COc1cccc(Cl)c1	10494634	ODSXWSDYHUCHCO-UHFFFAOYSA-N	267.668	2.914	0	50	CFAA	
CCCNC(=O)CCc1ncc(-c2ccc(F)cc2)o1	140586108	LOJWRTODCOMSSO-UHFFFAOYSA-N	276.311	2.940	0	50	CFAA	
CC[C@@H](C)Oc1cccc(NC(=O)CCC(=O)O)c1	9269900	BJAJGLNDTLTUNK-SNVBAGLBSA-N	265.309	2.667	0	50	CFAA	
CC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)C(C)C	9304415	MVGDHJVVNQDXRP-UHFFFAOYSA-N	272.348	2.593	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/NCCc1ccccc1F	100523041	OVPGMQMBGFKRPS-KAMYIIQDSA-N	282.318	2.951	0	50	CFAA	
Cc1n[nH]c(C)c1Cc1nncn1-c1ccc(Cl)cc1	67688863	VVFLZOLYEZXPGI-UHFFFAOYSA-N	287.754	2.851	0	50	CFAA	
O=C1c2ccccc2[C@]2(c3ccc(Cl)cc3)NCCN12	20112259	WUFFYAFXNGRHNO-MRXNPFEDSA-N	284.746	2.600	0	50	CFAA	biogenic,in-vitro
CCn1nncc1C(=O)N1C[C@H](C(C)C)c2ccccc21	328973781	ATSBTFCSMGQCCW-CYBMUJFWSA-N	284.363	2.698	0	50	CFAA	
CC(=O)N1C[C@H](C)CN(Cc2c[nH]nc2C)c2ccccc21	368143287	QPURNJOQISLZAA-GFCCVEGCSA-N	298.390	2.727	0	50	CFAA	
FC(F)(F)c1ccc(N2CCC[C@H](c3nc[nH]n3)C2)nc1	371269528	AECKLWWYVAPFHF-VIFPVBQESA-N	297.284	2.603	0	50	CFAA	
CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72119233	CDSYGTRBSASFLN-CYBMUJFWSA-N	285.347	2.601	0	50	CFAA	
CC(C)c1nccc(N2CCC3(CCOCC3)CC2)n1	376459779	HMIOBMMXTMADDK-UHFFFAOYSA-N	275.396	2.997	0	50	CFAA	
CC(C)CCN1CCN(Cc2ccsc2)C[C@H]1CCO	36385560	FKRRBSWYRSWZAP-MRXNPFEDSA-N	296.480	2.663	0	50	CFAA	
CSc1ncc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cn1	77302611	GBQKCOQXVFUKMH-DLOVCJGASA-N	277.393	2.507	0	50	CFAA	
Cc1cnn(CCN[C@@H](C)c2ncc(C(C)(C)C)o2)c1	175198748	FCYJFHBVDPEZBW-LBPRGKRZSA-N	276.384	2.828	0	50	CFAA	
C[C@@H](NCc1ccccc1CN1CCC(O)CC1)C1CC1	177603266	HDUZKTROGXQAMC-CQSZACIVSA-N	288.435	2.531	0	50	CFAA	
C[C@H]1C[C@H]1c1ccc(CN(C(=O)c2cn(C)cn2)C2CC2)o1	178197975	LMEYKLFVILROFB-SMDDNHRTSA-N	299.374	2.941	0	50	CFAA	
CSc1ccccc1C(=O)NCC[C@@H]1CCOC1	223121919	WAGSYSURQSMXAY-LLVKDONJSA-N	265.378	2.565	0	50	CFAA	
O[C@H](C[C@@H]1CCCN1c1cnccn1)c1ccccc1	266205982	LDSQNSAVTKUENV-LSDHHAIUSA-N	269.348	2.569	0	50	CFAA	
Cc1cnccc1CNc1nc2c(s1)c(C)nn2C	95530190	BPKPTPVETIMOCE-UHFFFAOYSA-N	273.365	2.654	0	50	CFAA	
Cc1c[nH]c(CCN2C[C@](C)(c3ccccc3)CCC2=O)n1	92076841	ASTMTHADIXLSAX-GOSISDBHSA-N	297.402	2.841	0	50	CFAA	
CCCCSCCC(=O)N1CCCC[C@H]1[C@@H](C)N	236764485	CEXBWQTXTRDZOQ-OLZOCXBDSA-N	272.458	2.638	0	50	CFAA	
COc1cccc([C@H]2CCCN2Cc2c[nH]cn2)c1	179885630	JGBVKPKYONOOJX-OAHLLOKOSA-N	257.337	2.755	0	50	CFAA	
Clc1cccc(C[n+]2cnn(Cc3ccccc3)c2)c1	230518986	XTZIGUMLUSPTIG-UHFFFAOYSA-N	284.770	2.921	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(=O)n1C[C@H]1CCCCO1	95382806	ROXIZIQKNKFUJJ-LLVKDONJSA-N	275.270	2.745	0	50	CFAA	
CCn1c(C)cc(C(=O)NC[C@H](C)n2cc(C)cn2)c1C	534587774	IPQZUZLCYCTJMD-ZDUSSCGKSA-N	288.395	2.621	0	50	CFAA	
CCCCn1nc(-c2ccco2)nc1CCc1cnn(C)c1	822888857	MMSANVKYDQRECW-UHFFFAOYSA-N	299.378	2.857	0	50	CFAA	
COc1ccc([C@]2(c3n[nH]c(C)n3)CC2(C)C)cc1	670441510	XPXKJWKKDDHAEZ-HNNXBMFYSA-N	257.337	2.838	0	50	CFAA	
CC(C)[C@H]1N(C(=O)OC(C)(C)C)CC12CCNCC2	685944712	UZSWPXDPTFMZPU-GFCCVEGCSA-N	268.401	2.632	0	50	CFAA	
CC1(C)CC[C@@H](N2CC[C@@H](NC(=O)C3CCC3)C2)C1	685939790	JNWUIPRLSBWYKX-ZIAGYGMSSA-N	264.413	2.556	0	50	CFAA	
c1cc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2cn1	1875381429	UXZOOMNVDZNEDZ-MAUKXSAKSA-N	254.333	2.708	0	50	CFAA	
COc1cc(C=O)cc(O)c1OCc1ccccc1	1875389815	LUNCRGZZVCFZFW-UHFFFAOYSA-N	258.273	2.792	0	50	CFAA	
C[C@H](Oc1ccc2c(c1)CCCNC2=O)c1ccccn1	952879138	NPZIZSIJIAJEEZ-LBPRGKRZSA-N	282.343	2.898	0	50	CFAA	
CCOc1ccc(CN2CCC(c3cc[nH]n3)CC2)o1	891891036	KQALEXFGEYQZTQ-UHFFFAOYSA-N	275.352	2.781	0	50	CFAA	
CCCCNC(=O)NCCc1c[nH]c2cnc(Cl)cc12	1775987607	IOOIKZCWHPACQI-UHFFFAOYSA-N	294.786	2.858	0	50	CFAA	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC1(C)C	170600308	OIXILEGKDAWMEZ-UHFFFAOYSA-N	263.385	2.732	0	50	CFAA	
O=C(/C=C/c1ccco1)N[C@H]1C[C@H](CO)c2ccccc21	170605730	GHXWAPVKCYGQSH-ASWLPBJDSA-N	283.327	2.630	0	50	CFAA	
COC(=O)[C@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	171933547	WZNBHNFJFGMHFZ-JURCDPSOSA-N	297.354	2.502	0	50	CFAA	
CC(C)[C@H](CNC(=O)c1c[nH]nc1C1CC1)c1cccnc1	190599246	QUIXPJLJOYBVDJ-AWEZNQCLSA-N	298.390	2.852	0	50	CFAA	
CCn1ccc(CC(=O)N2CC[C@@H]2c2cccc(F)c2)n1	651408158	AAPFFIIWCCYDDQ-OAHLLOKOSA-N	287.338	2.558	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@@H](C(F)F)C2)c(C)n1C1CC1	585080058	DGAYLSSTDWLMOP-CYBMUJFWSA-N	298.333	2.546	0	50	CFAA	
CCn1ncc(NC(=O)Cc2ccc(C)c(F)c2)c1C	1506430171	XJPKNPYOCOWHPZ-UHFFFAOYSA-N	275.327	2.840	0	50	CFAA	
O=C(NCCCc1cccnc1)[C@@H]1CCc2cccc(O)c21	1615585828	GOXQMZPOPKYBBC-OAHLLOKOSA-N	296.370	2.566	0	50	CFAA	
Cc1ccc2c(c1)C1=NC(=O)N(C)[C@@]3(CCC[C@H]13)O2	1615610919	RDYCPSFJENEVAZ-ABAIWWIYSA-N	256.305	2.738	0	50	CFAA	
Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)no1	12321525	TWDAMGOFFDUHFT-UHFFFAOYSA-N	283.316	2.816	0	50	CFAA	
O[C@H]1/C(=C/c2c(F)cccc2Cl)N2CCC1CC2	12956069	VFXZDJWKCIRXPG-YLHGKKIISA-N	267.731	2.907	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)c1	13715494	MBALEEAPQQPFDO-UHFFFAOYSA-N	296.370	2.878	0	50	CFAA	
COc1ccc(C(=O)NCc2ccccc2OC)cc1C	13945974	BPKONTOXSNOASP-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CN1CC[C@@H](c2nc(C3(c4ccccc4)CCC3)no2)C1	19840084	MJZGTWQPUUIFLH-CYBMUJFWSA-N	283.375	2.959	0	50	CFAA	
O=C(NC1CCCCCC1)N(C[C@@H]1CCOC1)C1CC1	125312587	YULXMCUCRDKHGC-ZDUSSCGKSA-N	280.412	2.920	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N[C@H]1CC[C@H](O)CC1	245508393	JCVSIIWIYKTTSY-HDJSIYSDSA-N	284.359	2.577	0	50	CFAA	
Cc1ccc(Cc2noc(C[C@H]3CCCNCC3)n2)s1	823225716	ULRBLKAQQUVZGJ-LBPRGKRZSA-N	291.420	2.963	0	50	CFAA	
O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H]2C=C[C@H]1C2	100238310	TXYRIFSQVJNWOZ-VDUILEQBSA-N	291.734	2.801	0	50	CFAA	
CC(C)CCNc1ccc2nnc(C(F)(F)F)n2n1	20724887	KNOLBBOIQDGNST-UHFFFAOYSA-N	273.262	2.601	0	50	CFAA	
Cc1cccc(C(C)C)c1NC(=O)c1cnc(N)cn1	228567414	RPZQCODYNVNJRS-UHFFFAOYSA-N	270.336	2.743	0	50	CFAA	
CC[C@H](COC)N[C@@H]1CCN(Cc2ccccc2)C[C@H]1C	252512280	OTECVMHJLUSALA-KBAYOESNSA-N	290.451	2.912	0	50	CFAA	
CC(C)[C@H](CN=c1ccc2ccccc2[nH]1)N(C)C	534578205	JWXFOVYPFRFBOW-HNNXBMFYSA-N	257.381	2.655	0	50	CFAA	
Cc1cc2nc3s/c(=C\c4ccco4)c(=O)n3c2cc1C	79032	MFUZKKMNTHKATB-ZSOIEALJSA-N	296.351	2.667	0	50	CFAA	
O=Cc1ccccc1OCc1cccc(C(=O)O)c1	455024	JAFPRIKYEWBXTJ-UHFFFAOYSA-N	256.257	2.776	0	50	CFAA	
CCC[C@H]1CO[C@](Cn2cncn2)(c2ccc(C)cc2)O1	47475	YOFFJMSZKGOOLN-HOTGVXAUSA-N	287.363	2.655	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2CCC(C)CC2)cc1C	64559	VDZCJZXRDHODAB-INIZCTEOSA-N	277.408	2.775	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccn1	81249	FPWJGZHLZNOSBM-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
COc1ccccc1N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	110624	FYJHKRKDAHXMQJ-GHMZBOCLSA-N	291.734	2.717	0	50	CFAA	
O=C(O)c1ccc(=O)n(Cc2ccc(C(F)(F)F)cc2)c1	169601	YQPYIHMFARMRGV-UHFFFAOYSA-N	297.232	2.614	0	50	CFAA	
Cc1cn(C(=O)c2cccc(Br)c2)c(C)n1	193935	GROGNLLOXGGDRJ-UHFFFAOYSA-N	279.137	2.951	0	50	CFAA	
CCN(CC)C(=O)c1ccc(NC(=O)C(F)(F)F)cc1	209017	WPTQKTBOJKQYIQ-UHFFFAOYSA-N	288.269	2.669	0	50	CFAA	
COc1ccc(NC(=O)c2ccc3nsnc3c2)cc1	240396	GCSNDNCWWNNSIC-UHFFFAOYSA-N	285.328	2.952	0	50	CFAA	
Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2C)n1	309632	QKPJQTWDLVXDIF-UHFFFAOYSA-N	278.377	2.662	0	50	CFAA	
CN(C)CCOC(=O)Nc1ccc(Br)cc1	398078	IORIMICWYGREEK-UHFFFAOYSA-N	287.157	2.559	0	50	CFAA	
O=C1C=C(Nc2ccccc2)C(=O)N1Cc1ccccc1	435019	OHLNLZMQMXTQRZ-UHFFFAOYSA-N	278.311	2.551	0	50	CFAA	
CNC(=O)N(C1=NC[C@H](C)S1)c1ccc(F)cc1F	529342	XTGZNBRRAXXHQQ-ZETCQYMHSA-N	285.319	2.602	0	50	CFAA	
Cc1ccc(-n2cc(CO)c(-c3cccnc3)n2)cc1	2541928	VOJJFYFCXLYTOA-UHFFFAOYSA-N	265.316	2.735	0	50	CFAA	
COc1cc(Br)c(CC(C)=O)cc1OC	2558070	BJHZBAYFCFBAKC-UHFFFAOYSA-N	273.126	2.598	0	50	CFAA	
COc1ccc(CCC(=O)Nc2cc(C)on2)cc1	2748090	WAKCCCIZUWYXSH-UHFFFAOYSA-N	260.293	2.563	0	50	CFAA	
CSc1nnc2c3c4c(sc3nc(C)n12)CCC4	2825550	DNXDJYVBFOKCIV-UHFFFAOYSA-N	276.390	2.858	0	50	CFAA	
COc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)cc1	4118153	VBOCBMJDIRUTBK-UHFFFAOYSA-N	293.326	2.647	0	50	CFAA	
Cc1ccc(NC(=O)NCCN2CCCCC2)c(C)c1	6726307	MGALILYMDGTLIC-UHFFFAOYSA-N	275.396	2.911	0	50	CFAA	
Cc1nnc(NCc2ncc(C(C)(C)C)s2)o1	225730401	BXYKXPUIRRJGIN-UHFFFAOYSA-N	252.343	2.744	0	50	CFAA	
CC[C@H](OC)C(=O)N(CC)CCOc1cccc(C)c1	55269552	VFWRQXSFURUUOJ-HNNXBMFYSA-N	279.380	2.647	0	50	CFAA	
CC[C@H](C)N(Cc1cccnc1)C(=O)c1ncccc1O	55325662	CXAZTIRYAWOGNA-LBPRGKRZSA-N	285.347	2.623	0	50	CFAA	
COc1ccc(-c2cccc(-c3ccn(C)n3)c2)nn1	23430942	JFWUESNJYKNFHK-UHFFFAOYSA-N	266.304	2.553	0	50	CFAA	
CN(C)CCn1ccc(NCc2ccc(F)cc2Cl)n1	136325652	HQPJJVZMVZGBDY-UHFFFAOYSA-N	296.777	2.849	0	50	CFAA	
CCN(CC)C(=O)c1cc(Br)ccc1N	67796629	VDRQPOBAUKPRCP-UHFFFAOYSA-N	271.158	2.513	0	50	CFAA	
c1ccn2c(C3CCN(Cc4cscn4)CC3)nnc2c1	171128687	BYRWYFQNXZOVAI-UHFFFAOYSA-N	299.403	2.565	0	50	CFAA	
C[C@H]1COCCN1c1ccc(NCc2cccnc2)cc1	151255829	SPBQNLKHZSTQMU-AWEZNQCLSA-N	283.375	2.919	0	50	CFAA	
O=C1c2cccnc2CN1c1cccc(-c2ccn[nH]2)c1	65496394	DMBDBKLBBXLXMJ-UHFFFAOYSA-N	276.299	2.632	0	50	CFAA	
CC1=C(C(=O)Nc2nnc(C(F)(F)F)s2)CCCO1	121893052	TUDXOFKEXRMMRW-UHFFFAOYSA-N	293.270	2.580	0	50	CFAA	
c1ccc2c(c1)CC[C@@]21C[C@@H]1c1nc(Cn2cccn2)no1	329605424	ZIDDZOGXUANIRU-RHSMWYFYSA-N	292.342	2.686	0	50	CFAA	
Cc1c(Cl)cncc1NC(=O)N1CC2(CCOCC2)C1	333308425	DHYGXWVWLAKPET-UHFFFAOYSA-N	295.770	2.688	0	50	CFAA	
CNC1CCN(C(=O)/C=C/c2ccc(C)cc2C)CC1	237086542	XJJPQWKJQAWUGB-VOTSOKGWSA-N	272.392	2.527	0	50	CFAA	
COCCn1cnc2scc(-c3cccs3)c2c1=O	32587036	FRPRNEPETNTYFF-UHFFFAOYSA-N	292.385	2.833	0	50	CFAA	
Cc1ccc(NC(=O)c2ccncc2)cc1NC(=O)C1CC1	30831141	HTKRFLZXLMJNSW-UHFFFAOYSA-N	295.342	2.991	0	50	CFAA	
CCC[C@@H](NC[C@@]1(C)CCC(=O)N1)C1CCCC1	453429226	QFKHRHLYBKCVEJ-UKRRQHHQSA-N	252.402	2.604	0	50	CFAA	
CCn1nc(C)c([C@@H](O)C(Cl)(Cl)Cl)c1C	74934401	ZWJYXYXMANYCIF-MRVPVSSYSA-N	271.575	2.923	0	50	CFAA	
NCc1c(Br)cccc1C(F)(F)F	218122186	MSWHWVKCNMFFKH-UHFFFAOYSA-N	254.049	2.927	0	50	CFAA	
Cc1cc(CN(C)Cc2cc3c(cc2Cl)OCO3)n[nH]1	215575908	BHEXULIVEXHWBR-UHFFFAOYSA-N	293.754	2.732	0	50	CFAA	
CCc1ccc([C@@H](O)CNC2CC(OC(C)C)C2)cc1	289339588	HRAZIBZXWGKUAL-JCYILVPMSA-N	277.408	2.828	0	50	CFAA	
CC(C)(C)C[C@H](O)CC(=O)N1CCOc2cc(F)ccc21	291409511	AJNUBVXYEUHXBB-GFCCVEGCSA-N	295.354	2.738	0	50	CFAA	
O[C@H](CN1CCC(C(F)(F)F)CC1)c1ccccc1	88432961	SBUDTEDYHMIXSQ-CYBMUJFWSA-N	273.298	2.994	0	50	CFAA	
COCCN(CC1CC1)C(=O)NCc1cccc(Cl)c1	426662281	PVOPCSYMDMDBCJ-UHFFFAOYSA-N	296.798	2.908	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(C)(C)C(=O)C(C)(C)C1	199832653	OMRUPOXYBYHRKM-UHFFFAOYSA-N	255.358	2.859	0	50	CFAA	
CCc1n[nH]c(C)c1-c1ccc(OCCOC)cc1	426571591	KFCGYOMQQSFYAG-UHFFFAOYSA-N	260.337	2.973	0	50	CFAA	
CNc1ncc(C(=O)NC/C=C(\C)CCC=C(C)C)cn1	97694630	KXQDDZFCVFXDQV-MDWZMJQESA-N	288.395	2.941	0	50	CFAA	
CC(C)n1ccnc1[C@@H]1CCCN(C(=O)C2CCC2)C1	95389516	BHAWDTUJHOODLH-CQSZACIVSA-N	275.396	2.970	0	50	CFAA	
O=C1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1	95929247	GSZAAEJBPFTBKG-INIZCTEOSA-N	285.318	2.926	0	50	CFAA	
c1ccc(CN(Cc2ccco2)C[C@H]2CCOC2)nc1	243919621	BPULISQAPGSPCB-CQSZACIVSA-N	272.348	2.713	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)c2ccccc21	253600367	LSSLTWSJYGQDES-UQFNBPPOSA-N	257.333	2.704	0	50	CFAA	
CCc1[nH]nc(Cl)c1CNCc1noc2c1CCCC2	864088984	KLZWQOSUTWPMNC-UHFFFAOYSA-N	294.786	2.782	0	50	CFAA	
CC(C)(C)c1noc([C@@H]2COc3ccc(O)cc3O2)n1	864233789	MHUWUDMIQSLIHH-NSHDSACASA-N	276.292	2.585	0	50	CFAA	
COCC1(CNC(=O)CCc2ccc(C)cc2C)CC1	534676317	WJTGVKWKMYKCQH-UHFFFAOYSA-N	275.392	2.779	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)c2ccc(C)n2C(F)F)[nH]1	534581122	VRUMJITYTOVCQI-VIFPVBQESA-N	282.294	2.714	0	50	CFAA	
CC(C)(C)c1csc(CNC(=O)Cn2cccc2)n1	299757484	KEHQOKQYNRUFSP-UHFFFAOYSA-N	277.393	2.559	0	50	CFAA	
N=C(N)NC(=N)Nc1ccccc1Sc1ccccc1	575602410	JWGVJZJELFNVIA-UHFFFAOYSA-N	285.376	2.668	0	50	CFAA	
COCCN1C(=O)c2cc(N)ccc2Oc2ccccc21	821864282	OXTPKNXFYQXUKH-UHFFFAOYSA-N	284.315	2.668	0	50	CFAA	
CCC1(CO)CCN(C(=O)Nc2cc(F)cc(F)c2)CC1	270599775	AOPQSGXXYHVCGW-UHFFFAOYSA-N	298.333	2.981	0	50	CFAA	
CC[C@H](O)Cn1ncnc1-c1cc(C)c(C)cc1C	670462238	IXAACWFECLRVBP-ZDUSSCGKSA-N	259.353	2.641	0	50	CFAA	
Cn1c(=O)c(-c2ccccc2)nc2cc(F)ccc21	685945184	YYWJSJJZNJLIIC-UHFFFAOYSA-N	254.264	2.740	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)N1CCC[C@@H](C2CC2)C1	952845897	HOZLKSHSYFBNIM-GFCCVEGCSA-N	262.357	2.680	0	50	CFAA	
O=C(O)[C@H]1CCC[C@@H]1NCCc1cccc(Cl)c1	1875286308	PPXHFPUDSNRHHE-STQMWFEESA-N	267.756	2.725	0	50	CFAA	
CC(C)Oc1ccc2cc(C(=O)NC3CC3)[nH]c2c1	1875306416	FIKJOKLVRPUUKC-UHFFFAOYSA-N	258.321	2.847	0	50	CFAA	
Cn1cnc2ccc(OC[C@H]3C[N@]3Cc3ccccc3)cc21	1875379240	OMPJWFWXOYWJSP-VFNWGFHPSA-N	293.370	2.837	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)c(C)c1	952975327	ITKXOWZBGPKNBY-WMKFIOFKSA-N	298.386	2.585	0	50	CFAA	
Cc1ccccc1OC[C@H](O)C(=O)N1CCCCCCC1	952871763	AJIJDHOXEAVELJ-HNNXBMFYSA-N	291.391	2.527	0	50	CFAA	
NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2F)cc1	15424265	WMVOOSBNCFAVNC-UHFFFAOYSA-N	292.697	2.830	0	50	CFAA	
COc1ccc(-c2nnc([C@H]3CCCOC3)o2)cc1F	886072112	SASPQJSRTSLFRR-JTQLQIEISA-N	278.283	2.778	0	50	CFAA	
O=C(Nc1ccnn1Cc1ccccc1)N1CCCC1	170611213	KIZBSCJPQAFYAB-UHFFFAOYSA-N	270.336	2.559	0	50	CFAA	
CCOC(=O)[C@H](CC)Sc1nc2nc(C)ccc2o1	225444107	IWTXDDAOVBWGGZ-JTQLQIEISA-N	280.349	2.965	0	50	CFAA	
N#CN(Cc1ccc(CO)cc1)c1ccc(F)cc1	225643587	QVBBKSBMBYAWQD-UHFFFAOYSA-N	256.280	2.806	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@@H]2CC=CCC2)c1	191361785	GQOLTOZQMZUDIR-MRVPVSSYSA-N	251.307	2.741	0	50	CFAA	
CC(C)(Oc1ccc(Br)cc1)C(=O)O	133874	NRDUHXQTTOHIJX-UHFFFAOYSA-N	259.099	2.691	0	50	CFAA	in-vitro
O=C(O)c1n[nH]c2cc(Cl)c(Br)cc12	216021145	BDKDBWICHJLRTJ-UHFFFAOYSA-N	275.489	2.677	0	50	CFAA	in-vitro
c1cc(C[C@@H]2COC[C@H]2NC2CCCCC2)ccn1	1704297945	BWPXPSQJUQTIQO-GDBMZVCRSA-N	260.381	2.561	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3ccncc3C)C[C@@H]21	1704327757	FZLFSWPXRNRRCN-IJEWVQPXSA-N	260.381	2.767	0	50	CFAA	
COc1ccccc1-c1ccc(N2C[C@@H]3C[C@@]3(C)C2)nn1	1772813953	CHYLEVJEUONYLV-SJCJKPOMSA-N	281.359	2.998	0	50	CFAA	
COc1ccccc1C(=O)O[C@@H]1C[C@H](C)N(C)C[C@@H]1C	5730025	KTZCSPSWFXRDPE-SLEUVZQESA-N	277.364	2.581	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(Cc2sccc2C)C1	19536464	DJEZEGQIKVSFRB-LBPRGKRZSA-N	267.394	2.832	0	50	CFAA	
Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c1	4241898	AVJPLTQARRYWFZ-ZDUSSCGKSA-N	293.363	2.824	0	50	CFAA	in-vitro
C[C@H]1CC(=O)C[C@H](C2CC2)N1C(=O)c1ccc(Cl)o1	585125516	WBFAUASQSWMTFS-GZMMTYOYSA-N	281.739	2.905	0	50	CFAA	
O=C(C[C@H]1C=CCC1)N[C@H](C(=O)O)c1ccc(Cl)cc1	263139851	JFGQQCDWDGSXCF-HZMBPMFUSA-N	293.750	2.938	0	50	CFAA	
COC(=O)[C@H]1CCCN1Cc1c(F)cccc1Cl	23280423	PLLLCHLTUMGYEZ-GFCCVEGCSA-N	271.719	2.617	0	50	CFAA	
COc1cc(CN[C@H]2CCCOC2)cc(Cl)c1OC	109545162	OLRGOAQZZYEFQT-NSHDSACASA-N	285.771	2.626	0	50	CFAA	
CN(C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	226537	KOLLSMYCPZSEJZ-UHFFFAOYSA-N	294.351	2.693	0	50	CFAA	
CCCO[C@H]1CCCN(Cc2ccccc2C(=O)O)C1	42423212	MYNIYOTWEVKDCF-AWEZNQCLSA-N	277.364	2.776	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(C3CC3)C[C@@H]2C)n1C(F)F	2100534549	NEVCBIISZFUIFP-NSHDSACASA-N	297.349	2.500	0	50	CFAA	
CCOC(=O)c1cc(N)c(Cl)cc1Br	40571562	AIKOWYZQGRSTLM-UHFFFAOYSA-N	278.533	2.861	0	50	CFAA	
CCc1cccc(OCC(=O)Nc2ccc3c(c2)OCO3)c1	145571	MKYPGHDVBHUSIT-UHFFFAOYSA-N	299.326	2.995	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)NCCc2ccccc2)cc1	183780	DTEQKVYORJRXBL-UHFFFAOYSA-N	283.327	2.584	0	50	CFAA	biogenic
CC1(C)[C@@H](C(=O)NC2CCCCC2)CC[C@@]1(C)C(=O)O	200220	WJKKPHPXUYORRB-WBMJQRKESA-N	281.396	2.962	0	50	CFAA	
CCOC(=O)c1oc2cccc(OC(C)=O)c2c1C	291521	ZKBQCMZBDIWIFC-UHFFFAOYSA-N	262.261	2.843	0	50	CFAA	
O=C(CCCc1ccccc1)NCc1cccnc1	363281	KMCMCNLMKQNFEX-UHFFFAOYSA-N	254.333	2.721	0	50	CFAA	
NC1=N[C@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1	1432852	NLQVIGRBRSJTIX-ZDUSSCGKSA-N	297.749	2.977	0	50	CFAA	
COc1cccc(OCc2ccc3c(n2)NCC3)c1OC	2356138524	DFJZVZLPNRPWAH-UHFFFAOYSA-N	286.331	2.646	0	50	CFAA	
CCCSc1cc(OC)c(CCN)cc1OC	2513913	OLEVEPDJOFPJTF-UHFFFAOYSA-N	255.383	2.707	0	50	CFAA	biogenic,in-man
CC(C)(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O	2561179	ARVUWUDYYMENSJ-GFCCVEGCSA-N	279.336	2.802	0	50	CFAA	
C[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F	2583192	PLTXZUYAJDKNFI-RQJHMYQMSA-N	285.262	2.553	0	50	CFAA	
NCCc1ccc(-c2ccc(C(=O)CCC(=O)O)cc2)cc1	2356166340	UFSVXXOHBLRASF-UHFFFAOYSA-N	297.354	2.902	0	50	CFAA	
O=C(c1ccccc1)N1CCN(c2ccccc2F)CC1	2929523	PPLALPPAQCOPPI-UHFFFAOYSA-N	284.334	2.788	0	50	CFAA	
O=c1c2ccc(-c3ccccn3)nc2[nH]n1-c1ccccc1	20715925	KGRMDRIJRGHZRQ-UHFFFAOYSA-N	288.310	2.776	0	50	CFAA	
Cc1cc2nc(C(C)C)cc(N[C@@H](C)c3n[nH]c(C)n3)n2n1	72422684	LATOVPBWGHTUNX-JTQLQIEISA-N	299.382	2.761	0	50	CFAA	
COC(=O)c1ccc2cc(Br)ccc2n1	26438540	SKSQECLLCVBRDD-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
CCN1CCC(NC(=O)c2scc(C)c2Cl)CC1	252488386	IQVIOQSJHBJBKB-UHFFFAOYSA-N	286.828	2.924	0	50	CFAA	
CC(=O)NCC(=O)c1ccc(-c2ccccc2)cc1	39242129	OTMNCSMAVGAXJA-UHFFFAOYSA-N	253.301	2.672	0	50	CFAA	
CCOC(=O)CC(=O)CSc1nc2ccccc2s1	38923245	BCLMHXDBLVJYBG-UHFFFAOYSA-N	295.385	2.911	0	50	CFAA	
C[C@@H]1CN(C(=O)c2c[nH]nc2[C@H]2CCOC2)c2ccccc21	328621614	HWYRTEJTQWXDFN-NEPJUHHUSA-N	297.358	2.678	0	50	CFAA	
Cc1c([C@H]2OCC[C@@H]2NC[C@@H]2CC=CCC2)cnn1C	328640578	XMXDBSSJEUUFDB-VNQPRFMTSA-N	275.396	2.504	0	50	CFAA	
O=C(NCCCSc1ccccc1)[C@H]1CCCCO1	216216908	CTIGFDOJCTVLIN-CQSZACIVSA-N	279.405	2.854	0	50	CFAA	
CN(C(=O)[C@@H]1CCOc2ccccc21)c1ncccc1F	131761726	NESAXTRYAVROOD-GFCCVEGCSA-N	286.306	2.750	0	50	CFAA	
COCCN(C)Cc1ccc([C@@H]2CCCCO2)o1	218954193	BYVJBNKSTZSUHF-ZDUSSCGKSA-N	253.342	2.599	0	50	CFAA	
Cc1nccc(N2CCOCC3(CC3)C2)c1Cl	334321989	IIKOKIBBBRDLFI-UHFFFAOYSA-N	252.745	2.660	0	50	CFAA	
COC[C@@H]1CN(C(=O)c2ccoc2C(C)C)CC(C)(C)O1	285462773	KJEYAUZZLDXUCF-LBPRGKRZSA-N	295.379	2.669	0	50	CFAA	
C[C@](O)(C(=O)NCc1ccc(C2CCC2)cc1)C1CC1	286995243	UIJBUBOZNMTPJX-QGZVFWFLSA-N	273.376	2.731	0	50	CFAA	
C(=C/c1ccccc1)\CN1CCC(c2nc[nH]n2)CC1	83442853	JTMCJYCXDNVRKE-QPJJXVBHSA-N	268.364	2.698	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)c1cccc(OC(F)F)c1	222766251	YFKPQIIUJSKGPN-UHFFFAOYSA-N	295.289	2.592	0	50	CFAA	
O=C(NCC1=CCCCC1)c1cn2cc(Cl)cnc2n1	426500331	VCFMHVCRAKFQHZ-UHFFFAOYSA-N	290.754	2.613	0	50	CFAA	
CC(C)n1ccc(NC(=O)[C@@H](O)c2ccc(Cl)cc2)n1	293024065	UWUVPMPPZXIUGJ-ZDUSSCGKSA-N	293.754	2.790	0	50	CFAA	
CO[C@@H]1[C@H]2CCCC[C@H]2C(=O)N1Cc1ccccc1	334162864	FLNNESFUNKLKDL-IJEWVQPXSA-N	259.349	2.808	0	50	CFAA	
Cc1nn(C)cc1-c1csc(CC(F)(F)F)n1	336342994	KPZWPSNTLULQRL-UHFFFAOYSA-N	261.272	2.957	0	50	CFAA	
CC[C@H](C(=O)NCCC1=CCCCC1)n1cccn1	91908327	RWTJTXAAFPSNQW-CQSZACIVSA-N	261.369	2.841	0	50	CFAA	
CCCc1nnc(N2CCC([C@H](O)CC(C)C)CC2)o1	95384472	CTKCLNYWPKYGRO-CYBMUJFWSA-N	281.400	2.646	0	50	CFAA	
C[C@@H]1CCCN1C(=O)CCc1nc2ccc(F)cc2[nH]1	97632089	JEGCNJSBZVYOCW-SNVBAGLBSA-N	275.327	2.646	0	50	CFAA	
Cc1cc(N)c(I)cc1Cl	95494826	RZWBXGNBGRTHDK-UHFFFAOYSA-N	267.497	2.835	0	50	CFAA	
CC[C@@H](c1ncnn1-c1ccc(OC)cc1)N1CCCC1	91593114	YNDOFWLYHAHGKJ-HNNXBMFYSA-N	286.379	2.823	0	50	CFAA	
c1nc2ccc(-c3nc(C4CCOCC4)n[nH]3)cc2s1	97785402	WUNMBBNPVZEZLU-UHFFFAOYSA-N	286.360	2.975	0	50	CFAA	
COc1ccc(CN(C)c2cc(C(C)C)ncn2)cc1O	95370990	OGGCUQQGAMCIPC-UHFFFAOYSA-N	287.363	2.951	0	50	CFAA	
CCCn1nccc1NC(=O)N1CCCC(F)(F)CC1	626236761	MKRNCYZQKJZUNR-UHFFFAOYSA-N	286.326	2.946	0	50	CFAA	
C[C@H](C(=O)O)n1cc(-c2cnc3ccccc3c2)cn1	534644823	XIJCIHFDEFLTAS-SNVBAGLBSA-N	267.288	2.744	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)Cc1nnc(C)s1	299758074	ASOJERFZPFUWRD-GFCCVEGCSA-N	262.382	2.825	0	50	CFAA	
C[C@H](NC(=O)Cc1cccc(O)c1)C1=CCCCC1	827989615	CCWWUOMTOLEZMH-LBPRGKRZSA-N	259.349	2.940	0	50	CFAA	
COc1ncccc1-c1nc(C2CC2)nn1-c1ccncc1	670462554	DQXUIHANSMOYHG-UHFFFAOYSA-N	293.330	2.610	0	50	CFAA	
CCOc1ccc(NC(=O)c2cn[nH]c2)c2ncccc12	185684332	ZZFQXRRPDBOIQG-UHFFFAOYSA-N	282.303	2.609	0	50	CFAA	
CCC[C@@H](O)CN(C=O)Cc1cnc(C2CCCC2)s1	1875325000	FTISKTRQLWOCDM-CYBMUJFWSA-N	296.436	2.920	0	50	CFAA	
CC1(C)CC(CC(=O)N2CCC(F)CC2)CC(C)(C)N1	952868184	CTIHIXJEZJPQNF-UHFFFAOYSA-N	284.419	2.894	0	50	CFAA	
COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)Cc2ccccc21	165797503	MOQOOHFQAZWRQT-CYBMUJFWSA-N	291.347	2.694	0	50	CFAA	
COc1ccccc1Oc1ccc(NC(=O)CN)cc1F	170046571	ZJPXCZMCZZPVMU-UHFFFAOYSA-N	290.294	2.524	0	50	CFAA	
CCCc1noc(CNc2cnn(-c3ccccc3)c2)n1	170618771	YTKAQJDLGIEZFD-UHFFFAOYSA-N	283.335	2.820	0	50	CFAA	
COc1ccc([C@H](C)C(=O)N2CCC[C@@H]2c2ccn[nH]2)cc1	279284989	XZDNRUPARWOJEO-BLLLJJGKSA-N	299.374	2.886	0	50	CFAA	
Cn1cc(CCC(=O)NC[C@@H]2C[C@H]2C2CCCCC2)cn1	408517871	YEQCSWBGBYTHMG-HOTGVXAUSA-N	289.423	2.685	0	50	CFAA	
CS(=O)(=O)Cc1ccccc1NC/C=C/C1CC1	585117529	JOGBWUIHJCHVKH-SNAWJCMRSA-N	265.378	2.609	0	50	CFAA	
CN(Cc1ccc2nonc2c1)C1CSCCSC1	1506399072	JVWMDVLLYBQJPF-UHFFFAOYSA-N	295.433	2.503	0	50	CFAA	
Cc1cc(C)n(C2CN([C@H]3CCN(c4ccccc4)C3)C2)n1	1506399501	HAAQJKRZSVTMMJ-KRWDZBQOSA-N	296.418	2.636	0	50	CFAA	
CCCN1CCC(CC(=O)Nc2cnn(CC)c2C)CC1	1529098885	NZUSTGVZXBLJNE-UHFFFAOYSA-N	292.427	2.662	0	50	CFAA	
CCCOCCN1CCC[C@H](C(=O)CC(C)C)C1	1704304334	DATMFVNGUYIVHD-AWEZNQCLSA-N	255.402	2.740	0	50	CFAA	
COc1c(C)cc(Cl)cc1NC(=O)[C@@H]1NCC1(C)C	638584129	HIRLDHCSDIANAQ-LBPRGKRZSA-N	282.771	2.594	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(C/C=C/c3ccc(F)cc3)C[C@@H]2C1	1775981386	RSFHRICRXMXFSS-XYCXTCHFSA-N	261.340	2.542	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccccc4F)o3)C[C@@H]21	1772711899	LDAPHKGQIMKRRV-DIOULYMOSA-N	287.334	2.898	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(OC4CCCC4)cc3)C[C@H]12	1772704824	LQYBOZNBNPAAGR-JLSDUUJJSA-N	287.403	2.821	0	50	CFAA	
O=C(C1CCC1)N1CC[C@]2(CCCN(CC3CC3)C2)C1	11933090	PNYXRRZXRMIPBH-KRWDZBQOSA-N	276.424	2.511	0	50	CFAA	
c1cncc(Cc2noc(C3Cc4ccccc4C3)n2)c1	19148631	JNYLXTGBRFKOLN-UHFFFAOYSA-N	277.327	2.938	0	50	CFAA	
O=c1/c(=C/c2cccc(F)c2)sc2nc3ccccc3n12	2568456	IDDRPJVNJXCJFA-ZROIWOOFSA-N	296.326	2.596	0	50	CFAA	
CN1CCc2cc(-c3cnc4ccc(F)cn34)cnc21	1875249508	XUXZCXWNGRYXMC-UHFFFAOYSA-N	268.295	2.528	0	50	CFAA	
O=C(C[C@@H]1OCCc2ccccc21)NCc1cccc(O)c1	115385226	ONVOPHQEDCZRPI-KRWDZBQOSA-N	297.354	2.713	0	50	CFAA	
CCc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1	234192366	JLCFZRNPFYSDSS-NZBPQXDJSA-N	285.343	2.710	0	50	CFAA	
C[C@H](NCc1ccc2c(c1)nnn2C)c1cccc(O)c1	444007949	IAQDAEXJMFRYEV-NSHDSACASA-N	282.347	2.525	0	50	CFAA	
Cc1occc1C(=O)N[C@@H](CC(=O)O)c1cccs1	237671771	YNFPMTSTUKRNQX-JTQLQIEISA-N	279.317	2.595	0	50	CFAA	
C[C@@H](CO)C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1	585090539	HGWXHTFHFNXFOF-DARAHFNDSA-N	279.424	2.680	0	50	CFAA	
OCc1cc(F)ccc1-c1cnc(C2CCOCC2)o1	904807010	RQGRCTOGSDVJNX-UHFFFAOYSA-N	277.295	2.867	0	50	CFAA	
c1cnc2[nH]cc([C@@H]3CCCN(Cc4cnsn4)C3)c2c1	820414965	KPMPYVBFSGKYPD-LLVKDONJSA-N	299.403	2.794	0	50	CFAA	
O=C(Nc1cnsn1)N1CCC[C@H]1c1ccc(O)cc1	931393445	JFPIQNVEGYTDMS-NSHDSACASA-N	290.348	2.613	0	50	CFAA	
O=C(OCC[C@@H]1CC1(F)F)c1cccc2c[nH]nc12	851378372	QOKGOGWERNREOP-SECBINFHSA-N	266.247	2.765	0	50	CFAA	
COc1ccc([C@@H]2CCCN2Cc2cc[nH]n2)cc1	155152475	ARKKPMNQKIEQKW-HNNXBMFYSA-N	257.337	2.755	0	50	CFAA	
CC(C)N1CCCN(CC[C@H](O)c2ccccc2)CC1	290395554	SPTMPKYHHIMRPQ-KRWDZBQOSA-N	276.424	2.526	0	50	CFAA	
Cc1ccsc1CN1CCC2(CCNCC2)C1	67675699	GYWPQJZBTWUKND-UHFFFAOYSA-N	250.411	2.632	0	50	CFAA	
O=C(O)c1cccnc1N1C[C@H]2C3CCC(CC3)[C@H]2C1	71760286	NSKZREODOMTWAL-QCBYLEPLSA-N	272.348	2.652	0	50	CFAA	
O=C(O)c1cccc2c1CN(Cc1cc(C3CC3)n[nH]1)CC2	2325773414	VMZVHTRWMKGMJV-UHFFFAOYSA-N	297.358	2.544	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ccc(F)cc3)N2C1	2325864560	SLYIKWFPAJKTRU-JMSVASOKSA-N	275.371	2.946	0	50	CFAA	
CC(C)Cc1noc(CNc2nn(C)c3ccccc23)n1	901508869	RHJZOHGKRRUPGQ-UHFFFAOYSA-N	285.351	2.767	0	50	CFAA	
CC(C)N1CCC[C@H]1C(=O)Nc1ncc(-c2ccccc2)[nH]1	935235141	ZAHLQXJVIVEUCE-HNNXBMFYSA-N	298.390	2.888	0	50	CFAA	
CCOC(=O)Cn1c(C(F)(F)F)nc2ccccc21	186773	XIQPNNJEFPYLNF-UHFFFAOYSA-N	272.226	2.618	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	238043	HAJJREGFCZYOOJ-CYBMUJFWSA-N	265.328	2.601	0	50	CFAA	
COc1ccccc1CNC(=O)COc1ccccc1C	299850	DXBCPJOLCLRGDL-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
CCc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1	443061	CACBKRHORXSYLU-GOSISDBHSA-N	295.338	2.662	0	50	CFAA	
COC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1	1420816	RWDYQFGCHAJYOJ-UHFFFAOYSA-N	271.357	2.587	0	50	CFAA	
Cc1nc(N2CCc3c(O)cccc3C2)nc(C)c1C	2356144871	PPFJNFOYKXCBAO-UHFFFAOYSA-N	269.348	2.670	0	50	CFAA	
O=C(CCc1nc(-c2ccccc2)no1)NCc1ccco1	2437838	DTJISKWAXDOPAG-UHFFFAOYSA-N	297.314	2.579	0	50	CFAA	
O=C(C[C@H]1OC(=O)c2ccccc21)c1cccc(O)c1	2828886	UXGAVKWVJMBOFE-OAHLLOKOSA-N	268.268	2.877	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)cc1	2884338	AEOHLSMFZWSNCZ-DOMZBBRYSA-N	297.420	2.942	0	50	CFAA	
Cc1ccc(N[C@@H]2CC(=O)N(C3CCCCC3)C2=O)cc1	2888542	OXKJHNWPCWPHER-OAHLLOKOSA-N	286.375	2.867	0	50	CFAA	
Cc1nc(NC2Cc3ccccc3C2)nc(C)c1C	2356166878	CXNSLFLUMSGUFP-UHFFFAOYSA-N	253.349	2.981	0	50	CFAA	
Nc1cc(C(F)(F)F)ccc1OC[C@H]1CCCO1	4182309	UZYVSGKKNNISCT-SECBINFHSA-N	261.243	2.845	0	50	CFAA	
C[C@H]1Oc2ccccc2N(Cc2ccc(C(=O)O)cc2)C1=O	4226854	ZLBIQEXHJCYRFW-LLVKDONJSA-N	297.310	2.699	0	50	CFAA	
CCCc1cc(NC(=O)CO[C@H]2CCCC[C@H]2C)n[nH]1	112911032	VEYXTKGAMDDTOY-YPMHNXCESA-N	279.384	2.896	0	50	CFAA	
CCSc1ncc(Cl)c(C(=O)Nc2ccccn2)n1	9422666	ROTQKNLQOZGFKR-UHFFFAOYSA-N	294.767	2.889	0	50	CFAA	
CCN(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	101762182	ACGIGKNIBANSMM-DZKIICNBSA-N	272.392	2.818	0	50	CFAA	
Cc1oncc1CN1CCC[C@@H]1[C@@H]1CCCC[C@@]1(C)O	346707058	OSBLGGZFMGMVMG-ARFHVFGLSA-N	278.396	2.889	0	50	CFAA	
CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1	101892292	KAXLHALVBCJHAM-KLHDSHLOSA-N	293.366	2.951	0	50	CFAA	
CC[C@H]1CN(c2ncnc3sccc23)CC[C@@]1(C)O	67956217	ARRIFLIHQLZUPW-IINYFYTJSA-N	277.393	2.679	0	50	CFAA	
CO[C@@H](C)c1n[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1	65534067	WJFZRZYBXYXDSQ-LURJTMIESA-N	288.134	2.575	0	50	CFAA	
Cc1cc(-c2cccc3c2O[C@H](CN)C3)cc(C)n1	67446924	HSVNIKVLCQFRGP-AWEZNQCLSA-N	254.333	2.628	0	50	CFAA	
CCc1nc(CNc2ccc(-c3ccccc3)nn2)no1	32533141	LRVHPJNUFABTGR-UHFFFAOYSA-N	281.319	2.701	0	50	CFAA	
Cc1nc(CC(=O)N(C)Cc2c(C)noc2C)c(C)s1	129709105	OTLAZZSQJFFWSK-UHFFFAOYSA-N	293.392	2.566	0	50	CFAA	
Cn1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)cn1	77393750	AHKNYNKHIKDPTP-OAHLLOKOSA-N	287.338	2.927	0	50	CFAA	
Cc1cc(C)n(-c2cccc(CN(C)C[C@H]3CCOC3)c2)n1	216313889	VTFMBCXYELPPNV-QGZVFWFLSA-N	299.418	2.957	0	50	CFAA	
COCCNc1cc(-c2cccc(O)c2)c2cc[nH]c2n1	72162887	SAOYMOZOLIWAFH-UHFFFAOYSA-N	283.331	2.994	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)N(C)C(=O)c1ccc(F)c(O)c1	215380755	WMYRXTHOLMPERJ-JTQLQIEISA-N	291.326	2.704	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CC[C@H](N)C[C@@H]2C)cc1Cl	237512222	OSBRMCURUYIRPX-GSKXSAQWSA-N	292.810	3.000	0	50	CFAA	
Cc1cnn(CCNc2nccc(C3CCCC3)n2)c1	71416061	USCWZUIVWURMRI-UHFFFAOYSA-N	271.368	2.751	0	50	CFAA	
Cc1nn(C(C)(C)C)cc1[C@H](C)Nc1cnn(C)c1	157304405	UDLSBYVEAIXGFQ-JTQLQIEISA-N	261.373	2.853	0	50	CFAA	
C[C@@H]1CN(Cc2cn(C)nc2C(F)F)CC2(CCC2)O1	335461827	CABRCULBJJKVHA-SNVBAGLBSA-N	285.338	2.501	0	50	CFAA	
CC[C@H]1CCCN1C(=O)C[C@@H](C)c1c(C)n[nH]c1C	343254812	UNOIXZCVAWACDY-MFKMUULPSA-N	263.385	2.921	0	50	CFAA	
Cc1occc1CN(C)C(=O)c1cncnc1C1CC1	454964290	ASJKRARSGSMRKL-UHFFFAOYSA-N	271.320	2.528	0	50	CFAA	
COc1cnc(C(=O)N2CCC[C@@H]2C2CCCCC2)nc1	339021711	IVMNBZWQYCMQGP-CQSZACIVSA-N	289.379	2.670	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N2CC(C(C)(C)C)C2)nc1	457348461	YGWNMJOGKXBCBX-UHFFFAOYSA-N	276.380	2.987	0	50	CFAA	
COC[C@@H](NC(=O)c1occc1C(C)C)C1CC1	285364488	STCRFIYNPCYAQF-GFCCVEGCSA-N	251.326	2.558	0	50	CFAA	
Cc1cc[nH]c1C(=O)NCc1cc(-c2ccccc2)on1	341238988	XYJAGEKIYZGUDE-UHFFFAOYSA-N	281.315	2.908	0	50	CFAA	
CO[C@H]1C[C@H](N(C)Cc2ccc(C(=O)O)cc2)C12CCC2	263364289	VNZBVRVWWDDADA-GJZGRUSLSA-N	289.375	2.774	0	50	CFAA	
O=C(c1cccc(-c2ccoc2)c1)N1CCC[C@H]1CO	133193716	XNTLEGWJSLWLLH-HNNXBMFYSA-N	271.316	2.544	0	50	CFAA	
Nc1cccc(C(=O)Nc2ccn(Cc3ccccc3)n2)c1	195187552	GMSCAXXCQNDCKH-UHFFFAOYSA-N	292.342	2.766	0	50	CFAA	
CCc1noc(-c2cc3cc(OC)ccc3n2C)n1	95392868	IFMNIPKPKFFWJG-UHFFFAOYSA-N	257.293	2.799	0	50	CFAA	
CN(C)CCCOc1ccc(Br)cc1F	230532195	YQWCCQQYVXDQID-UHFFFAOYSA-N	276.149	2.919	0	50	CFAA	
O=C(OCc1ccccc1)N1CCCC2(CCNCC2)C1	95932382	ZEIFMAOPUIBSJN-UHFFFAOYSA-N	288.391	2.789	0	50	CFAA	
c1ccc(C2(CNc3ccncn3)CCOCC2)cc1	91726257	LPWWACVIXXHGTR-UHFFFAOYSA-N	269.348	2.637	0	50	CFAA	
CN1CCCC[C@@H]1C(=O)N1CCC[C@@H]1c1ccccc1	97819549	LHPHVSXULJAEBM-HZPDHXFCSA-N	272.392	2.834	0	50	CFAA	
CC[C@@]1(CO)CCCN(Cc2ccc(OC)cc2)C1	91846087	WMHPUFNAXXBSEO-MRXNPFEDSA-N	263.381	2.680	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1ccc(C(N)=O)cc1)C2	91587033	CMWDGHTZFPJBHS-CYBMUJFWSA-N	297.354	2.588	0	50	CFAA	
COCCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CC1(C)C	97813809	INDLTZHTUXPUEW-AWEZNQCLSA-N	279.355	2.847	0	50	CFAA	
CCc1nc(CN(Cc2ccsc2)C2CC2)n[nH]1	244795588	RJJUWCACSNIJEN-UHFFFAOYSA-N	262.382	2.593	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1cccc2ccccc12)N1CC[C@@H](CO)C1	247978940	GYPGPLZNMLLQAZ-FSPWUOQZSA-N	295.382	2.784	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1Cl	269219831	ZQPRIOSNVYDLEF-RJCSOLBVSA-N	293.750	2.676	0	50	CFAA	
CCC1=NO[C@H](CN(C)Cc2ccc(CC)cn2)C1	252493390	NBDNDOBSZOOHIZ-HNNXBMFYSA-N	261.369	2.631	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc(OCC(=O)O)c2)cc1	534577254	LRKFMPAMTLOGIX-UHFFFAOYSA-N	285.343	2.879	0	50	CFAA	
CO[C@H]1CCCN(C(=O)c2sccc2Cl)C1	285294891	KPXHVXRVLQJDCV-QMMMGPOBSA-N	259.758	2.653	0	50	CFAA	
CN(Cc1nccs1)C(=O)NCC[C@@H]1C[C@@H]2C=C[C@H]1C2	297867739	PYDLEOBYWOJTMH-FRRDWIJNSA-N	291.420	2.887	0	50	CFAA	
NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1	299775733	IDFVBBMPPYQHHI-OAHLLOKOSA-N	274.389	2.643	0	50	CFAA	
Cc1nnc(CN(C)CCn2ccc3ccccc32)s1	299769848	JHANGWTXJGULAK-UHFFFAOYSA-N	286.404	2.933	0	50	CFAA	
Clc1cccc(OC2CN(C[C@H]3CCCCO3)C2)c1	825586601	NQYWIOMQTMSLLB-CQSZACIVSA-N	281.783	2.972	0	50	CFAA	
C[C@@H](C(=O)N1CCC(CN)(C(F)(F)F)CC1)C(C)(C)C	725264712	MBUKSRMQJFTQMP-JTQLQIEISA-N	294.361	2.798	0	50	CFAA	
CC[C@@H](NC(=O)CCCN1CCCC1)c1ccncc1	584899794	FZFDLLHPDAJULF-OAHLLOKOSA-N	275.396	2.525	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H]2NS(=O)(=O)CC12CC(C1)C2	1875342487	UEOKZVWPGBTKKJ-NRAUKZCXSA-N	291.416	2.702	0	50	CFAA	
Cn1nc(Oc2nc3cnccc3n2C)cc1C(F)(F)F	1875326938	MMAFRAXSQXJWLL-UHFFFAOYSA-N	297.240	2.513	0	50	CFAA	
C[C@H](c1nc2ccccc2o1)N(C)CCc1ncccn1	1875275101	XPWOGFCSWKOTSB-GFCCVEGCSA-N	282.347	2.853	0	50	CFAA	
CC(=O)c1[nH]c(C)c(C(=O)N[C@@H]2C=CCCC2)c1C	952962322	DOJNZXDRSXCCQG-GFCCVEGCSA-N	260.337	2.673	0	50	CFAA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(CCc2cccc(C)c2)C1	886079656	HMPFJFHLMBYOKG-CVEARBPZSA-N	285.391	2.723	0	50	CFAA	
O=C(c1cccc(-n2cccc2)c1)N1CCc2nocc2C1	1775996642	BJBCNFAJUZGUEN-UHFFFAOYSA-N	293.326	2.664	0	50	CFAA	
CNC(=O)c1cccnc1N[C@H](c1cccnc1)C(C)C	1163060881	SJUONYDHGSYOPP-AWEZNQCLSA-N	284.363	2.645	0	50	CFAA	
COC(=O)c1cnn(-c2ncc(Cl)cc2F)c1C1CC1	38537330	DTJAOOKEVRXVBV-UHFFFAOYSA-N	295.701	2.724	0	50	CFAA	in-vitro
CC(C)n1cc(C(=O)Nc2ccc3c(c2)COC3)cn1	188947086	IAQQSHISUPEUEQ-UHFFFAOYSA-N	271.320	2.747	0	50	CFAA	
O=C(CN1CCC(=Cc2cccc(F)c2)CC1)N1CCC1	408516259	QZEOGUMDFOMKPL-UHFFFAOYSA-N	288.366	2.537	0	50	CFAA	
C[C@H]1CC(C)(C)CN1C(=O)c1cccnc1OCC(F)F	412785200	RTCBLGYTOVFHCG-JTQLQIEISA-N	298.333	2.986	0	50	CFAA	
Cn1cccc1[C@H]1CCCN1C(=O)CCc1ccccn1	194578887	HPLKFCKMSLOJID-MRXNPFEDSA-N	283.375	2.716	0	50	CFAA	
CSC1(CNC(=O)c2cnc3n2CCCCC3)CCC1	598702821	OBJGTPJUFMJUAM-UHFFFAOYSA-N	293.436	2.625	0	50	CFAA	
Cc1onc(CN(C)Cc2ccc(F)c(F)c2)c1C(=O)O	579484282	KEYWIMFVBCTRAV-UHFFFAOYSA-N	296.273	2.591	0	50	CFAA	
COc1ccc(F)c(CNCCCc2csc(N)n2)c1	1506417379	QYUVZDDSYYAFIP-UHFFFAOYSA-N	295.383	2.595	0	50	CFAA	
O=C(CC(=O)C(F)(F)Br)c1ccccc1	100446478	GLCNHCGZVUHBQG-UHFFFAOYSA-N	277.064	2.816	0	50	CFAA	in-vitro
O=C(O)[C@H]1CN(C2CCCC2)C[C@@H]1c1cccc(F)c1	222546256	OSNWWNXDMGWWEK-CABCVRRESA-N	277.339	2.868	0	50	CFAA	
COc1ccc2ncccc2c1NC(=O)[C@H]1C[C@H]1C	1615550205	SZEAINWBLBJEGD-KOLCDFICSA-N	256.305	2.838	0	50	CFAA	
Cc1cc(C)cc(NC(=O)c2ccc(-n3cnnn3)cc2)c1	5034633	MWQUKTPAKJKBRJ-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
OC(c1ccccc1)(c1ccccc1)C1CCNCC1	12375998	ZMISODWVFHHWNR-UHFFFAOYSA-N	267.372	2.922	0	50	CFAA	in-man
CC(C)(C)OC(=O)N1CCC(c2ncccc2CN)CC1	14628545	MLZXYGQBPCNTJU-UHFFFAOYSA-N	291.395	2.655	0	50	CFAA	
O=C(C1CCCC1)N1CCN(Cc2ccc(F)cc2)CC1	16579922	ADEKXGBZDNXOIY-UHFFFAOYSA-N	290.382	2.660	0	50	CFAA	
Cc1n[nH]cc1CN[C@@H]1CCCOc2ccccc21	155480852	GKJSEPYEWPAHMA-CQSZACIVSA-N	257.337	2.722	0	50	CFAA	
C[C@H]1CCN(Cc2cccc3ncccc23)[C@@H](CO)C1	1857529018	WKSTXGYTZOOBKE-DZGCQCFKSA-N	270.376	2.828	0	50	CFAA	
Cn1nc(-c2cccc(CC(=O)O)c2)c2ccccc21	1875242032	JXBBBKHIOFIRSD-UHFFFAOYSA-N	266.300	2.867	0	50	CFAA	
Cc1ccc(-c2nccn2C[C@@H]2Cc3nnc(C)n3C2)s1	1875246113	YYWMIJZUOYBSBX-LBPRGKRZSA-N	299.403	2.692	0	50	CFAA	
COc1ccc(-c2ccc(-c3cn[nH]c3)cc2)cc1C(N)=O	1875249277	NUIRHZAGGYGLBN-UHFFFAOYSA-N	293.326	2.851	0	50	CFAA	
CC(C)n1c(NC(=O)Cc2ccon2)nc2ccccc21	618855032	ATSDZJJQULYQSD-UHFFFAOYSA-N	284.319	2.786	0	50	CFAA	
COC(=O)c1cc(C(=O)N2C[C@@H](C(C)C)[C@@H]2C(C)C)c[nH]1	456347048	RPMWUFNWUXERLU-JSGCOSHPSA-N	292.379	2.554	0	50	CFAA	
CC(C)c1nccnc1NC(=O)[C@@H]1C[C@H]1c1ccco1	906425914	KWTUBODKBOSZDD-GHMZBOCLSA-N	271.320	2.935	0	50	CFAA	
CCC[C@](C)(NC(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)O	251301558	JAPWGNDFHUGOKF-ZENOOKHLSA-N	275.348	2.550	0	50	CFAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccc(OC)cc1	4990095	DDRYYDKWBZOHJS-HNNXBMFYSA-N	277.364	2.613	0	50	CFAA	
CCCN1CC[C@H](CNc2cnc3ccccc3n2)C1	48894270	QZKXLPDOWHMXDF-CYBMUJFWSA-N	270.380	2.774	0	50	CFAA	
CCCc1cc(CNc2ncnc(CC)c2F)on1	952971283	RYROVKVMDKEZMW-UHFFFAOYSA-N	264.304	2.731	0	50	CFAA	
CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1CCc2ccccc21	899797039	WCKVHWQMBFYNTK-HIFRSBDPSA-N	289.375	2.927	0	50	CFAA	
O=C1CCCc2nc(Nc3ccc(F)cc3)ncc21	9196492	KBVOQEPNTWNERF-UHFFFAOYSA-N	257.268	2.878	0	50	CFAA	
c1ccc(-c2nc(CN3CC[C@H]4CNC[C@H]43)cs2)cc1	534586229	HXFAMYISIMVIJC-DZGCQCFKSA-N	285.416	2.604	0	50	CFAA	
Cc1ncc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)s1	2325863790	WTNSIJSLYZCRKH-SCVCMEIPSA-N	278.425	2.572	0	50	CFAA	
CCn1ncc2c1CCC[C@H]2N[C@@H](C)Cc1ccccn1	925887165	UAKVIYSMYUIGMO-XJKSGUPXSA-N	284.407	2.896	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2cc(C)on2)c(C)c1	88891	CEWJFUKOFXOALB-UHFFFAOYSA-N	280.349	2.709	0	50	CFAA	
CC(=O)c1ccc(NC(=O)CSC2=NCCS2)cc1	243907	JIFLMTYKSMODSC-UHFFFAOYSA-N	294.401	2.664	0	50	CFAA	
CCSc1nnc(NC(=O)c2ccc(C)o2)s1	475751	WMKDNWFQNJJXBR-UHFFFAOYSA-N	269.351	2.804	0	50	CFAA	
c1cc2c(s1)CCOC21CCN(Cc2cn[nH]c2)CC1	2356160477	UKHGIZODTFSZPJ-UHFFFAOYSA-N	289.404	2.535	0	50	CFAA	
Cc1cc(OCCOCCN(C)C)ccc1Cl	2822650	OPWFJYYYXWLXQQ-UHFFFAOYSA-N	257.761	2.605	0	50	CFAA	
Cc1ccc2c(c1)C(=O)[C@@]1(O)CCN(c3ccccc3)C1=N2	3995416	LZAXPYOBKSJSEX-SFHVURJKSA-N	292.338	2.863	0	50	CFAA	in-vitro
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1	4484394	JDTVWPKUSSVTKG-ABAIWWIYSA-N	269.300	2.854	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2ccc(N)cc2O)cc1C	6703115	ROOUQDIMQZVWKD-UHFFFAOYSA-N	286.331	2.609	0	50	CFAA	
O=C(O)C1=NN=C(c2ccc(Cl)cc2Cl)C1	6732201	XIIWVKRSUJCVRN-UHFFFAOYSA-N	257.076	2.627	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H]1C(=O)NC[C@H]1CCN(C2CC2)C1	247031228	PHNYQWNEOKGUDD-FHLIZLRMSA-N	298.430	2.699	0	50	CFAA	
C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)C2CCC2)C1	229405556	QOYMBBLLOHUKCU-XJKSGUPXSA-N	272.392	2.738	0	50	CFAA	
COc1cc(N[C@@H](C)c2nc3c(s2)CCCC3)ncn1	65382054	FYYGCGBOGRIAMX-VIFPVBQESA-N	290.392	2.994	0	50	CFAA	
COC(=O)c1cc(Cl)c(Cl)cc1C(=O)OC	39123110	KTVZUWJEGZEEEL-UHFFFAOYSA-N	263.076	2.567	0	50	CFAA	
CCc1ncc(CN(C)Cc2ccccc2CN(C)C)cn1	215974916	ZKBGBTNBTZRHEO-UHFFFAOYSA-N	298.434	2.733	0	50	CFAA	
O=C(O)/C=C/c1nnc(-c2ccc(Br)cc2)o1	129761262	BITLQRVWTDEYJL-AATRIKPKSA-N	295.092	2.597	0	50	CFAA	
COc1ccc([C@H](C)N[C@H]2CC[C@H](O)CC2)cc1F	253370165	NCYNKJKFVQEHIB-DRZSPHRISA-N	267.344	2.788	0	50	CFAA	
CCN(C)C(=O)c1cc(C)cc(Br)c1	124287119	QMGBDOFQMPYPBP-UHFFFAOYSA-N	256.143	2.849	0	50	CFAA	
Nc1cc(I)ccc1Cl	32629192	PSXCVXYHPJLMGU-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	
CSc1nc(C(=O)N(C)Cc2cccnc2)cs1	216005383	RHXYNWJSTKPOPS-UHFFFAOYSA-N	279.390	2.532	0	50	CFAA	
Cc1csc(N2CCCN(c3ccncc3C)CC2)n1	77484792	TZNPCIWTALMOPC-UHFFFAOYSA-N	288.420	2.872	0	50	CFAA	
CCCCc1ccc(CC(=O)N2CC[C@@H](N)C[C@H]2C)cc1	236895702	KDLALBXHWDPMFD-RHSMWYFYSA-N	288.435	2.910	0	50	CFAA	
Cc1nn2cc(CCNc3ccc4cc[nH]c4n3)nc2s1	72172722	DFVFZVXYLXTORL-UHFFFAOYSA-N	298.375	2.630	0	50	CFAA	
CC1(CNC(=O)c2cnc(O)c3ccccc23)CCC1	241837560	SLDGESJYEQBMNW-UHFFFAOYSA-N	270.332	2.860	0	50	CFAA	
Cc1[nH]cnc1CN1CCCN(CC2CC2)[C@H](C(C)C)C1	71777254	VGSXOINNVYZSFO-KRWDZBQOSA-N	290.455	2.660	0	50	CFAA	
COc1cnc(N(C)Cc2cccc3ncccc23)nc1	77436777	QWCFCOAPZFAVJI-UHFFFAOYSA-N	280.331	2.670	0	50	CFAA	
CCn1ccnc1CN(C)[C@@H]1CCN(Cc2ccccc2)C1	220650815	NIBZRMCLIYJGHU-QGZVFWFLSA-N	298.434	2.609	0	50	CFAA	
Cc1ncc(C(=O)Nc2ccc([C@H](C)C(=O)O)cc2)c(C)n1	263352362	VXEQNCDOZZLGFL-VIFPVBQESA-N	299.330	2.534	0	50	CFAA	
Cc1[nH]ccc1C(=O)N(C)C1CCC(F)(F)CC1	288216986	NGHLYPZBIIVOHW-UHFFFAOYSA-N	256.296	2.973	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCC[C@H](c2cc(=O)[nH]cn2)C1	82039580	HEDFQICLJAGZFW-CZAWJFPGSA-N	299.374	2.646	0	50	CFAA	
Cc1ccc2nc([C@H](C)NC(=O)NCC3CC3)[nH]c2c1	426545106	RLPGRQXVJXAVRD-JTQLQIEISA-N	272.352	2.642	0	50	CFAA	
COc1ccc2c(c1)C1(CC1)CN(Cc1c[nH]nc1C)C2	290767908	BYJMSGRQHUEMAZ-UHFFFAOYSA-N	283.375	2.774	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	229837193	OEFIMFXOJBQDJU-DDHJSBNISA-N	267.328	2.697	0	50	CFAA	
Cc1nc2c(c(NCc3cccc(CO)c3)n1)CCCC2	180434774	JGUARPNFWWFFCY-UHFFFAOYSA-N	283.375	2.768	0	50	CFAA	
CC(C)(O)CC(=O)N1CC2(CCC2)[C@@H]1c1ccccc1	294295769	UKTWDOLXBSDQMQ-HNNXBMFYSA-N	273.376	2.901	0	50	CFAA	
Cc1nnc(-c2ccc(C(=O)N3CC[C@H](C4CC4)C3)cc2)o1	535723346	YVGOCYBSAXRZFM-HNNXBMFYSA-N	297.358	2.917	0	50	CFAA	
CCSCCNc1ncnc2nc(C)cc(C)c12	95361856	NFIUKODQXKYVNH-UHFFFAOYSA-N	262.382	2.807	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)NCCc2ncc[nH]2)cc1	345333912	WAKSQEJSBIZWCJ-GFCCVEGCSA-N	289.404	2.558	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21	295533570	RNMSBOVTAZMPLZ-MEBBXXQBSA-N	299.374	2.598	0	50	CFAA	
O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1sccc1C1CC1	341201135	BBWNATZWYAFJER-ADEWGFFLSA-N	263.362	2.675	0	50	CFAA	
CC(C)N(C)Cc1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	299747372	CWNLGKFIXNANON-AAEUAGOBSA-N	281.400	2.828	0	50	CFAA	
CC(C)Cc1ccc(S(=O)(=O)N2CCCC2)cc1	269935	KKGAYVJTSWRPMS-UHFFFAOYSA-N	267.394	2.670	0	50	CFAA	
CC(C)(C)n1nc(-c2ccccc2)nc1CNC1CC1	822288463	LYCFKVGOAYAWGQ-UHFFFAOYSA-N	270.380	2.952	0	50	CFAA	
CC(C)c1csc(CCNC2CCOCC2)n1	822275549	WPMBRJXJHKGZRK-UHFFFAOYSA-N	254.399	2.578	0	50	CFAA	
CC(C)N1CCN(Cc2cccc(Br)c2)CC1	19156864	YKRGXSXJCWBHBP-UHFFFAOYSA-N	297.240	2.975	0	50	CFAA	
COc1cccc(C)c1CN(C=O)CC(C)(C)CCCO	1875324999	FSWBTKXQONNHEH-UHFFFAOYSA-N	293.407	2.761	0	50	CFAA	
CN(Cc1nccn1Cc1ccccc1)[C@H]1CCCC[C@H]1O	245316831	KTAROAHTJXIZDY-DLBZAZTESA-N	299.418	2.667	0	50	CFAA	
CCn1ccnc(Nc2ccc(OCC3CC3)cc2)c1=O	271370071	KYBLDFSBTABJLT-UHFFFAOYSA-N	285.347	2.796	0	50	CFAA	
CC1(C)CCC[C@H]1NCC(=O)NCc1cccs1	170607211	DYBVPFPKKBRJQX-GFCCVEGCSA-N	266.410	2.533	0	50	CFAA	
CC(=O)c1csc(C(=O)N2CCC[C@H]2c2ccn[nH]2)c1	170617851	HYVALGAGCIAVHQ-LBPRGKRZSA-N	289.360	2.651	0	50	CFAA	
CCC(CC)C(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F	280369589	DIPIZYRTCROJCF-JTQLQIEISA-N	277.290	2.576	0	50	CFAA	
C/C(=C\c1cccc(OCC(=O)O)c1)c1cnccn1	187649291	OILSMQLWDNQFTR-YRNVUSSQSA-N	270.288	2.501	0	50	CFAA	
CC[C@H]1CCCN(C(=O)CCc2cc(OC)no2)CC1	668861941	DHRTXVPKDGFNMM-LBPRGKRZSA-N	280.368	2.655	0	50	CFAA	
CCCN1CCCN(Cc2ccc3ccccc3n2)CC1=O	189204532	IAUWOVSSKKAKDL-UHFFFAOYSA-N	297.402	2.679	0	50	CFAA	
C[C@H]1C[C@H](C)CC[C@H]1NCCC(=O)NCc1cccnc1	222285305	SUFFHPQTUQEWLS-IJEWVQPXSA-N	289.423	2.502	0	50	CFAA	
C=Cn1cc(CN[C@H]2CCN([C@H](C)c3ccccc3)C2)cn1	572089134	PJCPMSRTGSXIDC-QAPCUYQASA-N	296.418	2.909	0	50	CFAA	
O=C(OCc1cccc2c[nH]nc12)c1ccc2cc[nH]c2n1	764781166	WGHQNKLLESQWBS-UHFFFAOYSA-N	292.298	2.796	0	50	CFAA	
NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1	757430	VZLOINUBTSQDNP-JTQLQIEISA-N	287.190	2.691	0	50	CFAA	
Cc1cc(CNCc2ncoc2C)c2c(n1)CCCC2	1875285003	ZBFPATSSXLJSES-UHFFFAOYSA-N	271.364	2.855	0	50	CFAA	
C[C@@H](NC(=O)C1CC(C)(O)C1)c1cc2cc(F)ccc2o1	1615626313	KKXCGYGCMSKWAH-GRBIUAATSA-N	291.322	2.910	0	50	CFAA	
CCN1CCC(NCCc2c[nH]c3ccccc23)CC1	20122475	FWBYJMCGXLLPIC-UHFFFAOYSA-N	271.408	2.784	0	50	CFAA	
Cc1ccc(CN2CCC[C@H](N)C2)cc1Br	164135780	ZZIQMLKSEBGFGJ-LBPRGKRZSA-N	283.213	2.681	0	50	CFAA	
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	1723	VQJHOPSWBGJHQS-UHFFFAOYSA-N	269.135	2.923	0	50	CFAA	investigational
Cc1ccc(-c2nccn2C[C@H]2CCCCCN2)cn1	1875246845	BRAIVKCMEFIGAE-OAHLLOKOSA-N	270.380	2.786	0	50	CFAA	
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1	150008	SIWXMKDPCUAHIK-UHFFFAOYSA-N	295.294	2.802	0	50	CFAA	in-vitro
O=C(Cc1cccc(Cl)c1F)N[C@@H]1CC12CCOCC2	335587650	ZGVVAHCDLDVSLV-GFCCVEGCSA-N	297.757	2.707	0	50	CFAA	
COc1c(F)cc(I)cc1F	15444611	VPBVKAYYQNPEGB-UHFFFAOYSA-N	270.016	2.578	0	50	CFAA	in-vitro
NC(=O)CN[C@H]1CCCCC[C@@H]1c1ccc(Cl)cc1	368501292	AKZAJGRVEILFQG-KGLIPLIRSA-N	280.799	2.831	0	50	CFAA	
CCSCCN(C)[C@H](c1ccccc1)c1nc[nH]n1	585094431	BZLYLRKOIDBOAM-CYBMUJFWSA-N	276.409	2.579	0	50	CFAA	
O=C(CCN[C@@H]1CCCC(F)(F)CC1)N1CCCCC1	1875279259	KERZUNWHZFEAIU-CYBMUJFWSA-N	288.382	2.947	0	50	CFAA	
Cc1nn(C(C)C)cc1CNCc1ccc(CCN)cc1	841035127	YXLLXKUINMNDGJ-UHFFFAOYSA-N	286.423	2.563	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1F	4324620	AQFOLPFFJUJHET-UHFFFAOYSA-N	273.263	2.849	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)N[C@H](C)CC)cc1	6725841	KRQOSXAMWIFODU-SNVBAGLBSA-N	264.325	2.783	0	50	CFAA	
O=C(CN1CCCCC1)Nc1ccc(Cl)cc1F	7780826	UEEQAUKHNDKUCN-UHFFFAOYSA-N	270.735	2.904	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)O)CN(c2ncc(Cl)cc2Cl)C1	263262569	UYECTATVKBUJRJ-JGVFFNPUSA-N	289.162	2.935	0	50	CFAA	
C[C@@H](CC(=O)Nc1cccc(CC(=O)O)c1)C(F)(F)F	630143567	GVRKWCYFPMHRCQ-QMMMGPOBSA-N	289.253	2.841	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1)n1cnc2ccccc21	190514	ILWBKMKLQSOCPN-UHFFFAOYSA-N	292.747	2.927	0	50	CFAA	
Cc1cccnc1[C@H](C)NC1=NC[C@H]2CC[C@H](C)CN12	2325864139	HRCWWEZIKPPCEY-FPMFFAJLSA-N	272.396	2.511	0	50	CFAA	
COC(=O)Cc1ccc(Cl)c(Br)c1	40571533	VUQKIPGKQVTGEV-UHFFFAOYSA-N	263.518	2.818	0	50	CFAA	
COc1cccc(CN(C)CCc2ccccn2)c1OC	200555	MGYKYUIHCFUAIJ-UHFFFAOYSA-N	286.375	2.773	0	50	CFAA	
COC(=O)c1cccc(NC(=O)CC(=O)c2ccccc2)c1	210662	OLQYFAKEWAGBQD-UHFFFAOYSA-N	297.310	2.685	0	50	CFAA	
O=C(O)CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1	367762	QFYMLIJETFVGLP-UHFFFAOYSA-N	297.310	2.721	0	50	CFAA	
O=C(O)c1ccc(NCc2nc3ccccc3[nH]2)cc1	389170	INTSJJFFHIGKBX-UHFFFAOYSA-N	267.288	2.873	0	50	CFAA	
NC1=N[C@H](c2ccc(Cl)cc2)n2c(nc3ccccc32)N1	480419	FLPFDJSSMKHRMH-ZDUSSCGKSA-N	297.749	2.977	0	50	CFAA	
COc1ccc(NC(=O)OCC(C)C)cc1OC	1062442	KWLQDFOODNFMEV-UHFFFAOYSA-N	253.298	2.908	0	50	CFAA	
CC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@@]1(C)C(=O)O	1782093	JLAQFPUXVWQINN-GUYCJALGSA-N	289.375	2.830	0	50	CFAA	
CCCCOCCCNC(=O)c1ccc(OC)cc1	2992871	KKCOCCWJVYIVLX-UHFFFAOYSA-N	265.353	2.632	0	50	CFAA	
COc1ccc(NC(=O)COc2cccc(C(C)=O)c2)cc1	4012638	LSFVOZIHFHXEMT-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
COc1cccc(/C=C/C(=O)NC(C)C)c1Cl	4542757	ZNTTURUXKYNAMM-BQYQJAHWSA-N	253.729	2.886	0	50	CFAA	
c1ccc2c(c1)CC1(CCCC1)N=C2N1CCOCC1	4860714	AXYQGNUBBJLOBT-UHFFFAOYSA-N	270.376	2.634	0	50	CFAA	
CCOc1ccc(-c2nonc2NC(=O)C(C)C)cc1	6729575	NEZUWRFNQKDDAF-UHFFFAOYSA-N	275.308	2.730	0	50	CFAA	
CC1(C)C(=O)[C@@]2(C(=O)NCCc3ccccc3)CC[C@H]1C2	100768894	OLGKBGCRLORXQB-KBXCAEBGSA-N	285.387	2.741	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cnc(Br)cn1	8698477	PNYUSBALYDXDRK-UHFFFAOYSA-N	274.118	2.586	0	50	CFAA	
Nc1ccccc1-c1nnc(Cc2ccccc2)o1	9871839	QCJWAYHCKLHXKD-UHFFFAOYSA-N	251.289	2.910	0	50	CFAA	
CC(C)N(CCN1CCCCCC1)C(=O)c1cccnc1	55041983	SEMBXPOUOTZTBX-UHFFFAOYSA-N	289.423	2.808	0	50	CFAA	
CCOC(=O)CN(C)CCCSc1ccccc1	55244526	YDRBGLIQEMWQJO-UHFFFAOYSA-N	267.394	2.664	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NCC(C)C)cc1C	28577789	SQGYAEWEAWYTAB-UHFFFAOYSA-N	255.383	2.546	0	50	CFAA	
CCn1ccnc1-c1nccn1Cc1ccccc1OC	67604213	SAAIRWCLTAONTF-UHFFFAOYSA-N	282.347	2.823	0	50	CFAA	
CC(C)N(C/C=C/c1ccccc1)C[C@@H]1CCC(=O)N1	65374902	OKRHBWYYXXCNDY-FSNWXROXSA-N	272.392	2.689	0	50	CFAA	
O=C1C[C@@H](c2ccc(F)cc2)c2nc3n(c2N1)CCCC3	67973975	WDMKSQNLVFPNSC-LBPRGKRZSA-N	285.322	2.833	0	50	CFAA	
COc1cc(OC)cc(-c2ncc(Cl)cn2)c1	67934641	SIULYAWFCYMFRL-UHFFFAOYSA-N	250.685	2.814	0	50	CFAA	
Cn1ncnc1CN1CC[C@](F)(c2cccc(Cl)c2)C1	328586420	RADBVSOJLSXHMK-CQSZACIVSA-N	294.761	2.539	0	50	CFAA	
CC(C)(C)[C@H](O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1	495201	BAZVSMNPJJMILC-CHWSQXEVSA-N	295.770	2.916	0	50	CFAA	biogenic,in-vitro
COc1ccc(Cn2cc(NC(=O)[C@@H]3C[C@H]3C)cn2)cc1	253416754	RVDPUUJNLIJHLA-IAQYHMDHSA-N	285.347	2.535	0	50	CFAA	
Cc1ccccc1OC1CN(Cc2cnn(C)c2C2CC2)C1	72154663	WYDQEJJUHBZOPG-UHFFFAOYSA-N	297.402	2.869	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)NCCn2cccn2)c2ccccc21	331478429	HTDLZOBEDKINPU-OAHLLOKOSA-N	298.390	2.853	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2cccc(C(N)=O)n2)cc1	216159733	BKJIVMNVVBEWRL-NSHDSACASA-N	270.332	2.945	0	50	CFAA	
CC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccnn1C	223246030	UOWSTSPZSYDZMM-CQSZACIVSA-N	296.374	2.711	0	50	CFAA	
CC(C)CNc1nc(C(=O)Nc2nccs2)cs1	40284127	VTEZKYZYZFZKGI-UHFFFAOYSA-N	282.394	2.920	0	50	CFAA	
CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/CN(C)C	264609376	HKAKVUYODCNDGN-URWSZGRFSA-N	278.421	2.702	0	50	CFAA	
CC[C@@H](C)CNC(=O)N(C)Cc1noc(C2CCCC2)n1	426562846	GZLQGXHPALERIL-LLVKDONJSA-N	294.399	2.915	0	50	CFAA	
CC1(C)CC[C@@H](c2nc(-c3ccc(F)cn3)no2)O1	289575713	GENQHIXBEOQRTE-JTQLQIEISA-N	263.272	2.901	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]1(C(=O)O)c1ccccc1	144262590	SDGQQGAQSYWSGW-MRXNPFEDSA-N	291.347	2.997	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	235986313	DJPLHWZVYZHSBS-TXFQPVFDSA-N	289.306	2.596	0	50	CFAA	
O=C(Nc1nccs1)N[C@@H]1CC12CCCCC2	180032267	BWTQVCAIRVUCCG-SECBINFHSA-N	251.355	2.987	0	50	CFAA	
Cc1cc(C)c(CNC(=O)CCCN2CCCCC2)cn1	95370722	LDSXVNPSBAXALR-UHFFFAOYSA-N	289.423	2.581	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCCc1ccncc1	91964578	JAVKNYKGJFOVRZ-MRXNPFEDSA-N	280.371	2.860	0	50	CFAA	
CC1=CCN(c2cc([C@H]3C[C@H](N)C3)nc(C3CC3)n2)CC1	244794637	QQTYFRPQBILQJY-HDJSIYSDSA-N	284.407	2.715	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@]41[C@H]4CC[C@@H](C4)[C@]312	257358544	VBNYPFIXTSGZTF-SSURILARSA-N	298.407	2.895	0	50	CFAA	
O=C(Nc1cnn(CCF)c1)N1CCC2(CCC2)CC1	626784366	JTNGALHKOASXBJ-UHFFFAOYSA-N	280.347	2.651	0	50	CFAA	
Cc1ccc(CC2(NC(=O)C[C@H]3CCOC3)CC2)cc1	534580332	VEMBOBZJCHWTQJ-OAHLLOKOSA-N	273.376	2.613	0	50	CFAA	
CN(CCN(C)C1CCCC1)C[C@H](O)c1ccccc1	299786578	VQTCQHDQYSMQJL-KRWDZBQOSA-N	276.424	2.526	0	50	CFAA	
CCc1cc(CCCS(=O)(=O)Cc2ccccc2)on1	585136326	APDDQPASLWQKKZ-UHFFFAOYSA-N	293.388	2.785	0	50	CFAA	
CCn1nc(C2CC2)nc1CCc1ccccc1OC	670437463	YNRNTFSFTQWFKG-UHFFFAOYSA-N	271.364	2.969	0	50	CFAA	
C[C@H]1C[C@H](CNC(=O)NCCCc2ccccc2)CCO1	271268061	BYNJYDVKMBZYEI-GOEBONIOSA-N	290.407	2.734	0	50	CFAA	
Cc1ncnc(N(C)C[C@@H](C)c2nccs2)c1C	882180165	BPDQGYPCPFUMRZ-SECBINFHSA-N	262.382	2.790	0	50	CFAA	
O=S(=O)(Cc1ccc(F)cc1)NC1CCCCC1	16578901	NJIHAJWEKXOMLC-UHFFFAOYSA-N	271.357	2.578	0	50	CFAA	
C[C@]1(O)CCN(C(=O)[C@@H]2CC[C@H]3CCCC[C@H]3C2)C1	245907453	MGLYCSCGYJGLRC-CTASWTNQSA-N	265.397	2.576	0	50	CFAA	
O=C(O)c1ccc2cc(Br)ccc2n1	38545757	UQGCFISFRKCLOL-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
Cc1sc(=O)n(CCN(C)Cc2ccc(F)cc2)c1C	170604867	CMNOPIHHCXFQHO-UHFFFAOYSA-N	294.395	2.798	0	50	CFAA	
CO[C@@H]1CN(C(=O)CSCCC(C)C)CC[C@@H]1C	187944224	XSSAWHKLFUPBLA-QWHCGFSZSA-N	273.442	2.649	0	50	CFAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccccc1)c1cscn1	190190439	WLKLKKADKUFDTH-JSGCOSHPSA-N	288.372	2.651	0	50	CFAA	
COCc1cccc(COC(=O)C[C@@H](CN)CC(C)C)c1	408525575	DGQKBFKMSGIFQA-INIZCTEOSA-N	293.407	2.887	0	50	CFAA	
Nc1cc(CN2CCSC3(CCCCC3)C2)ccn1	191538896	GNGUOXUZDVXGIK-UHFFFAOYSA-N	277.437	2.916	0	50	CFAA	
O=C(Cc1cscn1)NC1(c2nccs2)CCCC1	668833957	HHXDXEZUKTZQSG-UHFFFAOYSA-N	293.417	2.728	0	50	CFAA	
Cc1ncc(Cl)c(N(C)CC[C@H](C)N2CCCC2)n1	1704327437	SSQMODBDWPVIRM-NSHDSACASA-N	282.819	2.749	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NC[C@H](O)c1cccc(C)c1	1616022762	WTNNJYIHZBKVJW-HRCADAONSA-N	263.381	2.576	0	50	CFAA	
Cc1ccc(OCCCN(C)CC[C@@H]2COCCO2)cc1	1775984092	YTSVUOVERLPJOE-QGZVFWFLSA-N	293.407	2.501	0	50	CFAA	
COc1ccc(Cc2nnc3n2C[C@](C)(C2CC2)C3)cc1	1775981376	LLDMRXVUSVHSPG-QGZVFWFLSA-N	283.375	2.850	0	50	CFAA	
COc1cc(-c2nccn2[C@H](C)Cc2cc(C)[nH]n2)ccn1	1857704309	NDTMSAPALUEOAF-GFCCVEGCSA-N	297.362	2.789	0	50	CFAA	
Cn1nc(-c2ccccc2)cc1NC(=O)Cc1cccnc1	1875243168	TYNZESGUUZRXMT-UHFFFAOYSA-N	292.342	2.663	0	50	CFAA	
Cn1c2c(c3ccccc31)C(=O)[C@@H](Cn1ccnc1)CC2	136443	KPSGSRBENRBWPG-GFCCVEGCSA-N	279.343	2.820	0	50	CFAA	in-vitro
C[C@H]1C[C@H](N)CCN1C(=O)CCc1cccc(Cl)c1	237590512	IXHZXLJJEKJGTI-SMDDNHRTSA-N	280.799	2.611	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)N[C@@H](C)CC)cc1	6725842	KRQOSXAMWIFODU-JTQLQIEISA-N	264.325	2.783	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)CC1CCSCC1	161839194	LIHDNUFDZCYVSQ-ZDUSSCGKSA-N	299.436	2.766	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1cscn1	172529930	OOLJXHVBJRWUMZ-UHFFFAOYSA-N	253.396	2.583	0	50	CFAA	
Cc1cc(C2=NN(c3ccnn3C)C(=O)CC2)c(C)s1	899364567	AEBCHDVNRMLXEO-UHFFFAOYSA-N	288.376	2.630	0	50	CFAA	
Cc1cc(NC(=O)CSc2nc3ccccc3o2)no1	69615	HRGOUXOEKMPRLJ-UHFFFAOYSA-N	289.316	2.855	0	50	CFAA	
Cc1cnc(Nc2ccc(N(C)C)cc2)nc1N(C)C	2100555107	MDRSYZVWOAFLCZ-UHFFFAOYSA-N	271.368	2.661	0	50	CFAA	
CC[C@H](NC(=O)C1CC2(CCOCC2)C1)c1nccs1	2325757813	SNRZUJHXCUTNFU-LBPRGKRZSA-N	294.420	2.917	0	50	CFAA	
FC1(F)C[C@H]1CCCN=c1cc(CC2CC2)nc[nH]1	2325809722	BXZQNEUHMPQBBO-LLVKDONJSA-N	267.323	2.698	0	50	CFAA	
COc1ccc([C@@H]2NCCc3cc(OC)c(OC)cc32)cc1	128078	HMKDPQCXNBOIEW-SFHVURJKSA-N	299.370	2.948	0	50	CFAA	biogenic
CCN(CC)CCC(=O)c1ccc(OC)c(OC)c1	141445	FTYMRYNTHZILTR-UHFFFAOYSA-N	265.353	2.618	0	50	CFAA	biogenic,in-vitro
CCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1	180367	NKRRFJYARXZFRC-UHFFFAOYSA-N	286.356	2.662	0	50	CFAA	
COc1ccc(Cn2c(CO)nc3ccccc32)cc1OC	210354	GLDPZQIBEOTWEH-UHFFFAOYSA-N	298.342	2.594	0	50	CFAA	biogenic
CCOC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1	239981	ZJMWYJHDDYIQBF-CYBMUJFWSA-N	265.328	2.601	0	50	CFAA	
COc1ccc(OC)c(NC(=O)c2ccccc2OC)c1	258934	UDZQHARUYNSUKH-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)NC1CCCC1	359591	JGGUJYXQDRNQSY-UHFFFAOYSA-N	262.378	2.542	0	50	CFAA	
Cc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)s1	611017	FPEBPHRSCFLMKC-VIFPVBQESA-N	293.417	2.816	0	50	CFAA	
Cc1ccc(O[C@@H](C)c2nnc(S)n2C)c(C)c1	2532701	LVZHKFDJIMXVJO-JTQLQIEISA-N	263.366	2.861	0	50	CFAA	
COCCNC(=O)c1ccccc1Oc1ccccc1	2774487	VWZLXCRTAMPVSF-UHFFFAOYSA-N	271.316	2.855	0	50	CFAA	
Cc1nc2c(C)cc(-c3ccc(CCN)cc3)cn2n1	2356164955	NEUJDDSNJFEYSN-UHFFFAOYSA-N	266.348	2.514	0	50	CFAA	
Cc1ccccc1C(=O)NCc1ccc2c(c1)OCO2	4576108	ABLVFSVIMSWDEZ-UHFFFAOYSA-N	269.300	2.654	0	50	CFAA	
C(=C/c1ccccc1)\CN1CCN(c2ccccn2)CC1	4987834	VRYYCDJJTLHXFS-RMKNXTFCSA-N	279.387	2.917	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccc2[nH]ncc2c1	6700517	GATASIOIEFSUNZ-UHFFFAOYSA-N	281.315	2.753	0	50	CFAA	
COc1ccc([C@@H](C)NS(=O)(=O)c2ccccc2)cc1	6729475	JXOWYTCIKJWIBI-GFCCVEGCSA-N	291.372	2.735	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccncc1	7183963	HBFIHSFHZDGJLS-LLVKDONJSA-N	258.296	2.641	0	50	CFAA	
Cn1c(-c2ccc(CN3CCOCC3)o2)nc2ccccc21	22364332	XVPYJXXJYHHJNC-UHFFFAOYSA-N	297.358	2.666	0	50	CFAA	
CN(C(=O)[C@H]1OCCc2ccccc21)c1ccccc1	136769929	LBMFSKNLLKRMCD-INIZCTEOSA-N	267.328	2.963	0	50	CFAA	
COc1cccc2c(C)cc(NCCCN(C)C)nc12	23634143	LDCNRIKGGNKOBH-UHFFFAOYSA-N	273.380	2.915	0	50	CFAA	
CC(=O)NCc1ccc(C(=O)OCc2cccc(C)c2)cc1	139140605	LZUGKRCPDLKWIO-UHFFFAOYSA-N	297.354	2.988	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1ccnc(NC)c1	65427431	ZJDHTNGJYLQKDD-ZDUSSCGKSA-N	259.353	2.694	0	50	CFAA	
c1ccc2oc(N3CCC[C@@H](c4ccn[nH]4)C3)nc2c1	67821111	WGICWBYJVJVOML-LLVKDONJSA-N	268.320	2.935	0	50	CFAA	
Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)s1	1075385	UITRGYSMQPNGIY-UHFFFAOYSA-N	283.374	2.871	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)C[C@H]1C(N)=O	284724660	BZAAPMWRCQNULY-PSASIEDQSA-N	287.190	2.547	0	50	CFAA	
O=C(CCn1cccc1)Nc1n[nH]c(C2CCCCC2)n1	409414121	NUAWCOIRXHSIQH-UHFFFAOYSA-N	287.367	2.683	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1F)NCc1ccco1	71384729	DEEPRXYVPQWWGF-UHFFFAOYSA-N	267.687	2.931	0	50	CFAA	
Cc1nc(O)ccc1C(=O)N1C[C@H](C(C)C)[C@H]1C(C)C	332007778	SIGHKMXWVQGRBQ-UKRRQHHQSA-N	276.380	2.848	0	50	CFAA	
FCCn1ncnc1CN1CCCc2cc(Cl)ccc21	241383128	MSTHPQCJOJLHLU-UHFFFAOYSA-N	294.761	2.854	0	50	CFAA	
Cc1cccc(-c2noc(CNC(=O)C3CCCC3)n2)c1	72115981	XPTQZRCNLLSRBR-UHFFFAOYSA-N	285.347	2.851	0	50	CFAA	
Cc1cc[nH]c1C(=O)N1CCC[C@H]1c1cccnc1	335843586	HNJDHEJWKFKKFJ-ZDUSSCGKSA-N	255.321	2.695	0	50	CFAA	
CN1CCC2(CC1)CCN(C(=O)c1c[nH]c3ccccc13)C2	71780007	ADEONKBIFKMMAV-UHFFFAOYSA-N	297.402	2.726	0	50	CFAA	
c1cc(-c2ccc3c(c2)OCCO3)cc(-n2cnnc2)c1	426517758	BTHHICNYJBVRJD-UHFFFAOYSA-N	279.299	2.706	0	50	CFAA	
CCc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	238997487	AJLDQVGBHHPEKY-OVYBAWALSA-N	293.366	2.807	0	50	CFAA	
Cc1ccc(F)cc1CN1CC[C@@](O)(C(F)(F)F)C1	180192716	CGMMCIMMPRFOJT-LBPRGKRZSA-N	277.261	2.633	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(Cc2ccc(F)c(OC)c2)C1	91650024	IMEMYWFFCKUCMG-INIZCTEOSA-N	295.354	2.911	0	50	CFAA	
CCCN(C(=O)c1ccon1)C1Cc2ccccc2C1	97117075	YUNAJGVKCDEZND-UHFFFAOYSA-N	270.332	2.694	0	50	CFAA	
Cc1nc(CN2CCO[C@@H](Cc3ccccc3)C2)cs1	181533328	WUUFGGJVHABCJX-INIZCTEOSA-N	288.416	2.895	0	50	CFAA	
C[C@H]1CCCCN1CCN(C)Cc1cncn1C1CC1	252494841	OGJGMRBZADGORH-AWEZNQCLSA-N	276.428	2.524	0	50	CFAA	
Cc1ccccc1[C@H](CO)NC[C@@H](O)CCc1ccccc1	544450895	FNXGIPUNQDDUGC-HKUYNNGSSA-N	299.414	2.612	0	50	CFAA	
O=C(Nc1ccc(F)c(F)c1)c1cc(-c2ccc[nH]2)n[nH]1	263616452	ITSWCVNRKSSOQY-UHFFFAOYSA-N	288.257	2.935	0	50	CFAA	
c1ccc(OCC2(CN[C@H]3CCSC3)CC2)cc1	534659607	LJGBOKDBHRYMPG-ZDUSSCGKSA-N	263.406	2.941	0	50	CFAA	
CCc1cccc(NC(=O)c2cn3cccc(C)c3n2)n1	1940193395	OSJOYALHDDTDAM-UHFFFAOYSA-N	280.331	2.852	0	50	CFAA	
COC(C)(C)C[C@@H](C)N1CC(Oc2ccccc2)C1	824250080	HZFREKUGSAPGIN-CYBMUJFWSA-N	263.381	2.953	0	50	CFAA	
C=CC(=O)N1CCC(OCc2ccc(F)cc2)CC1	863971105	FIEBUNVPUPOZMT-UHFFFAOYSA-N	263.312	2.519	0	50	CFAA	
O=C(NC[C@H]1CC(C2CC2)=NO1)N[C@@H]1CCc2ccccc21	1875301812	VXIIBISBBGEGSA-UKRRQHHQSA-N	299.374	2.528	0	50	CFAA	
C/C=C/CN(C(=O)CN(C)Cc1cccnc1)[C@@H](C)CC	952960026	NFAXEDJFFXFXIL-ZKKXHLJNSA-N	289.423	2.717	0	50	CFAA	
OCc1ccc(Br)c(C(F)(F)F)c1	36533746	JZNXJKZTUXTCPS-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	in-vitro
Cc1noc2ncnc(Nc3ccc4c(c3)C[C@H](C)O4)c12	896441837	NOQLBDLHUDVGNL-QMMMGPOBSA-N	282.303	2.993	0	50	CFAA	
CC[C@H](CCO)CN[C@@H]1CCCN(C)c2ccccc21	1775991463	MFPRQJIRZVJEOZ-GDBMZVCRSA-N	276.424	2.956	0	50	CFAA	
O[C@@H]1CCN(c2ncnc3ccccc23)[C@@H]2CCCC[C@H]12	631535655	VSIORNYMUARJII-NUEKZKHPSA-N	283.375	2.760	0	50	CFAA	
Cc1ccc([C@H]2CN(c3ncc(C)c(C)n3)CCO2)o1	301891310	LYSMQPPRGDSVOH-CQSZACIVSA-N	273.336	2.573	0	50	CFAA	
CCOCC(=O)Nc1ccc(Cl)cc1-n1cccn1	170607434	MSPKSJQIHDGDJW-UHFFFAOYSA-N	279.727	2.501	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)N2CC[C@@H](N)C[C@H]2C)cc1	408519210	SHJFTEZMWZFQNM-DVOMOZLQSA-N	274.408	2.691	0	50	CFAA	
O=C(NCc1cc(F)ccc1F)NC1CCSCC1	171674563	IQQYVKIUXHDGRE-UHFFFAOYSA-N	286.347	2.660	0	50	CFAA	
O[C@H](CN1CCC[C@@H]1c1ccc(F)cc1)C(F)(F)F	221836152	IDVFDBRLLWXNQP-VXGBXAGGSA-N	277.261	2.886	0	50	CFAA	
O=C(O)c1cccc(N2N=C3CCCC[C@@H]3CC2=O)c1	634598574	NZQNYGZGQQNZQS-SNVBAGLBSA-N	272.304	2.668	0	50	CFAA	
Cc1cccc2[nH]c(CN[C@@H]3CCc4c[nH]nc4C3)cc12	657394981	YBSFAVKRJPTTHV-CYBMUJFWSA-N	280.375	2.847	0	50	CFAA	
O=Cc1ccc(I)cc1Cl	147839521	DYBKHUOGPLCQLA-UHFFFAOYSA-N	266.465	2.757	0	50	CFAA	in-vitro
CC(C)N(C)C(=O)NCc1nc2ccccn2c1Cl	1615586317	KSTDQYWBZDLGSJ-UHFFFAOYSA-N	280.759	2.538	0	50	CFAA	
O=C(NC[C@H]1C[C@@H]1C1CCC1)Nc1cc2n(n1)CCCC2	1616029465	SZHPUGAMDKAZGD-TZMCWYRMSA-N	288.395	2.777	0	50	CFAA	
Cc1cn(Cc2ccccc2)[nH]c1=NC(=O)C1CCCC1	641704684	JDNNAOSARGIWOR-UHFFFAOYSA-N	283.375	2.790	0	50	CFAA	
Cc1nn(C)cc1[C@H]1CCCN1Cc1cccc(C(=O)O)c1	643434845	RZFTXCRXVHAGBR-MRXNPFEDSA-N	299.374	2.764	0	50	CFAA	
C[C@@H]1CCC[C@H]1OC[C@H](O)CN1CCc2ccccc2C1	10434844	KSIMRCJXVNOUTP-ZTFGCOKTSA-N	289.419	2.611	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@@H]2CC[C@H](CN)C2)cc1C	335033224	PNHUQPGHNYVXQX-NWDGAFQWSA-N	280.799	2.814	0	50	CFAA	
CCOc1ccccc1C(=O)N[C@@]1(C)CCO[C@@H]1C1CC1	363725556	QBIBVOOKLMWOGJ-WBVHZDCISA-N	289.375	2.773	0	50	CFAA	
O=C(c1cc(=O)c2ccc(Cl)cc2o1)N1CCCC1	817509882	XWQUQVTVHHVYKA-UHFFFAOYSA-N	277.707	2.682	0	50	CFAA	
O=C(Nc1cccnn1)N1CCCCc2ccccc21	930349277	MHTSRWUMLICWSF-UHFFFAOYSA-N	268.320	2.851	0	50	CFAA	
CC(C)O[C@H]1CCCN(Cc2ccc(C(=O)O)cc2)C1	404574735	FQKKWFFJEYITKJ-HNNXBMFYSA-N	277.364	2.774	0	50	CFAA	
Cc1nc(N[C@@H]2CN3CCC2CC3)c2sccc2n1	95392203	DKPVMFFICBGLLG-GFCCVEGCSA-N	274.393	2.506	0	50	CFAA	
c1cc(OC2CCN(Cc3nccs3)CC2)ccn1	584886437	GJZAAAGEZDFKRO-UHFFFAOYSA-N	275.377	2.582	0	50	CFAA	
CN(C)c1ccc([C@H](O)Cc2nc3ccccc3n2C)cc1	84639	XLLVFCQSURIOHM-QGZVFWFLSA-N	295.386	2.915	0	50	CFAA	
CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O	488649	DNUPRYKWMXGQDR-YGRLFVJLSA-N	297.358	2.828	0	50	CFAA	biogenic
O=C(N[C@H]1[C@@H]2CN(CC3CCCC3)C[C@@H]21)c1ccccc1	958088889	KYVAUZOCTNMEMH-FVQHAEBGSA-N	284.403	2.537	0	50	CFAA	
Cc1ccc(N[C@@H](C(C)C)N2C(=O)CCC2=O)cc1	282990	RZXFSULXVJPFEH-OAHLLOKOSA-N	260.337	2.538	0	50	CFAA	
COc1c[nH]c(C)cc1=Nc1cccc(-n2cccn2)c1	2356147939	ZISKOPBSSUGFQS-UHFFFAOYSA-N	280.331	2.750	0	50	CFAA	
COc1ccc(OCc2ccc3c(n2)NCC3)cc1OC	2356155847	OUNVGWIJWUTAQC-UHFFFAOYSA-N	286.331	2.646	0	50	CFAA	
CCC(=O)NCc1nc2ccccc2n1CC(C)C	2721281	SPEXHVAMTLALHN-UHFFFAOYSA-N	259.353	2.719	0	50	CFAA	
Nc1nnc(SCc2nc(-c3cccs3)no2)s1	7128715	MEZOOMWDTHJKLH-UHFFFAOYSA-N	297.390	2.524	0	50	CFAA	
c1csc(Cc2[nH]nc3c2CN(C2CCC2)CC3)c1	20514487	QAYHZVZSIQDUAP-UHFFFAOYSA-N	273.405	2.973	0	50	CFAA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(c1nc(C)nc3ccsc13)C2	102482678	CSCCAQLYOMPBMN-PJXYFTJBSA-N	289.404	2.861	0	50	CFAA	
C[C@H]1CN(Cc2ccc(Br)o2)C[C@H](C)O1	23114868	HNISKVSBFSTSEK-IUCAKERBSA-N	274.158	2.651	0	50	CFAA	
CCC[C@H]1N=C(O)N(c2c(C)cccc2CC)C1=O	328595217	OHWNSDVFXAEXPA-GFCCVEGCSA-N	260.337	2.987	0	50	CFAA	
CC[C@@H](COC)NC[C@H]1CCO[C@@H]1c1ccccc1	328629125	OKXSTZTZAYLWCD-OWCLPIDISA-N	263.381	2.779	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1ccc2c(c1)Cc1ccccc1-2	31614515	PYEAQQAAFORUPP-FPLPWBNLSA-N	279.295	2.837	0	50	CFAA	
O=C(O)CNc1ccc(SC(F)(F)F)cc1	332902	RHELTIODRNGNDQ-UHFFFAOYSA-N	251.229	2.795	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](C)CN2Cc2nccc(N)n2)c1	253427254	XZWFACYWXOGZGQ-IUODEOHRSA-N	298.390	2.651	0	50	CFAA	
COc1cccc(Cc2noc([C@H]3CCCOC3)n2)c1	329576865	OLORQAQNXORXIZ-LBPRGKRZSA-N	274.320	2.563	0	50	CFAA	
Cc1csc(S(=O)(=O)N2CCCc3occc3C2)c1	333065904	JDWWMCAZWJKLNP-UHFFFAOYSA-N	297.401	2.787	0	50	CFAA	
Cc1ccnc(SCC(=O)Nc2ccc(F)cc2C)n1	32579544	VZHRMGDSSWOUGA-UHFFFAOYSA-N	291.351	2.963	0	50	CFAA	
CCOc1cncc(N2CCC[C@H]2c2cccnc2)n1	366374070	XUNXJGAHRBJGGP-ZDUSSCGKSA-N	270.336	2.612	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCC(CN)CC2)cc1Cl	237816634	BPPFPFLTFBWCSP-SNAWJCMRSA-N	292.810	2.859	0	50	CFAA	
CCN1CCC[C@H](CN(C)C2CCSCC2)C1	32593228	NTYIEYPUKUXUHT-CYBMUJFWSA-N	256.459	2.546	0	50	CFAA	
O=C(Nc1ccc(-n2cccn2)cc1)N1CCC[C@@H]1CF	335128948	KXYPJMCCSNRMPR-CQSZACIVSA-N	288.326	2.838	0	50	CFAA	
Cc1ncc(-c2ccc(NC(=O)CC[C@H]3CCNC3)cc2)o1	261745793	GYSXBDGCFUVGPP-ZDUSSCGKSA-N	299.374	2.978	0	50	CFAA	
CN(C)c1ncc(NC(=O)c2ccc(C(F)F)cc2)cn1	337521443	XXYCSDGLYMDESB-UHFFFAOYSA-N	292.289	2.733	0	50	CFAA	
CSCC(=O)N(C)CCOc1cccc(Cl)c1	72857417	LGMNEQUQTODBGX-UHFFFAOYSA-N	273.785	2.540	0	50	CFAA	
NCc1ccc(OC(F)(F)F)c(Br)c1	229684468	ZVRKAMXDKBKGPN-UHFFFAOYSA-N	270.048	2.806	0	50	CFAA	
CC(C)n1cccc1C(=O)NC1(CC(=O)O)CCCCC1	84146552	OTYLQEYGRQSGHJ-UHFFFAOYSA-N	292.379	2.976	0	50	CFAA	
CC[C@@H]1[C@@H](NC(=O)CC2Cc3ccccc3C2)[C@@H]2CCO[C@@H]21	220541407	BHUBNTABPJQEFS-UKBAYJJMSA-N	299.414	2.721	0	50	CFAA	
Cc1ncsc1CCc1nc(-c2ccncc2)no1	96139951	KYYMNPLMZSAKQY-UHFFFAOYSA-N	272.333	2.682	0	50	CFAA	
CCOC(=O)c1c(Br)ccc(F)c1F	238300666	HPMBKJWAROFABY-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
COc1nccnc1CNC1(c2nccs2)CCCC1	295285013	WQDCWNDBZCEHQB-UHFFFAOYSA-N	290.392	2.501	0	50	CFAA	
c1ccc2[nH]c(CN3CCCC4(CCOCC4)C3)nc2c1	97694769	QXJXUPREMNZHKA-UHFFFAOYSA-N	285.391	2.956	0	50	CFAA	
O=C1OC[C@@H](CO)N1Cc1ccccc1-c1ccccc1	95497742	ZSTGDQCRPWLXSV-OAHLLOKOSA-N	283.327	2.667	0	50	CFAA	
CC(C)Cn1cncc1CN(C)Cc1ccccn1	244874467	XBTIYUAGHSQZKH-UHFFFAOYSA-N	258.369	2.566	0	50	CFAA	
COC[C@@H](C)N(Cc1nnc(C)o1)Cc1ccccc1F	243932738	BYWHJHZUBVFSRQ-LLVKDONJSA-N	293.342	2.554	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@@H](C2CCC2)C1	263625366	ZGXGLANJJRVTCT-LLVKDONJSA-N	253.342	2.613	0	50	CFAA	
CCCCCc1nnc(NC(=O)Cc2cccnc2)s1	264610796	NIZUOORPLRDSQP-UHFFFAOYSA-N	290.392	2.847	0	50	CFAA	
CC(C)n1cc(C(=O)Nc2nccc3cccnc23)cn1	1940195317	LMCFWRNXUYBQRP-UHFFFAOYSA-N	281.319	2.660	0	50	CFAA	
CN(C[C@@H](O)c1ccccc1)C[C@H]1C[C@H]2C=C[C@H]1C2	299872845	RKZYJICXORMJNZ-QMCVQRASSA-N	257.377	2.864	0	50	CFAA	
C[C@H]1CC(C)(C)C[C@@](N)(CNC(=O)NC(C)(C)C)C1	725255208	WIEPZUUBMGAKNS-XHDPSFHLSA-N	269.433	2.628	0	50	CFAA	
O=C(Oc1ccccc1Br)C(F)(F)F	729304805	JUAUYDPZUJOURQ-UHFFFAOYSA-N	269.016	2.917	0	50	CFAA	
CC[C@@H](C)Cc1nc(-c2cncn2C)n(-c2cccnc2)n1	822619978	DADDGXZRWUAJQX-GFCCVEGCSA-N	296.378	2.651	0	50	CFAA	
CC[C@@H](NC(=O)CCc1ccc(O)cc1)c1ncc(C)[nH]1	584888644	PAFXNBNDHIICND-CQSZACIVSA-N	287.363	2.624	0	50	CFAA	
CC[C@@H](C)Cc1nc(CN2CCCC2)n(-c2ccncc2)n1	670465099	JMSSKMDTFRYAAY-CQSZACIVSA-N	299.422	2.847	0	50	CFAA	
O=C(O)c1n[nH]c2cc(NCc3ccccc3)ccc12	1875300029	HVJRQWKURJHKNT-UHFFFAOYSA-N	267.288	2.873	0	50	CFAA	
CN1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1C[C@H]1C1CCCCC1	887268676	RJMTUFHKGKGAFG-VVLHAWIVSA-N	290.451	2.898	0	50	CFAA	
O=C(N[C@H]1CCCC2(CC2)C1)c1ccc2nc(CO)[nH]c2c1	888694199	SFSIVYLYDCCXPF-LBPRGKRZSA-N	299.374	2.508	0	50	CFAA	
CC(C)Cc1nc(-c2[nH]nnc2-c2ccccc2)no1	1775987709	ZNMJBIWQCLPFKF-UHFFFAOYSA-N	269.308	2.720	0	50	CFAA	
CC(C)(C)OC(=O)C1CCN(c2ccc(C=O)o2)CC1	685939334	AJLGONUVHVSAIC-UHFFFAOYSA-N	279.336	2.650	0	50	CFAA	
CC(C)(C)c1cnc(NC(=O)N[C@@H]2C[C@H](O)C2(C)C)s1	408382482	RJRCPPMAUQEZKX-BDAKNGLRSA-N	297.424	2.722	0	50	CFAA	
Cc1nc(NC[C@@H]2CCCO2)ccc1Br	223871814	QTFJKFZOOLVYRV-VIFPVBQESA-N	271.158	2.743	0	50	CFAA	
C[C@H]1OCCC[C@H]1C(=O)Nc1cc(C2CCCC2)nn1C	190116877	DPWSRHUDVXXNMF-DGCLKSJQSA-N	291.395	2.831	0	50	CFAA	
CO[C@@H]1CC[C@H](NC(=O)NCCCc2cccc(F)c2)C1	191382593	BMCZWSIPKJSALE-LSDHHAIUSA-N	294.370	2.625	0	50	CFAA	
COCc1cc(CN[C@@H](C)c2ccnn2C)ccc1F	192881906	IOJMOTGARGXIOX-NSHDSACASA-N	277.343	2.556	0	50	CFAA	
Cc1cc(C[C@@H](C)N[C@H]2CCCc3occc32)n[nH]1	193029706	SMWCJZMZVYIIAW-YGRLFVJLSA-N	259.353	2.909	0	50	CFAA	
Cn1cc(NC(=O)NC[C@@H]2CCC[C@@H]2c2ccccc2)nn1	568842734	JMHLZGBHCQHZTC-UONOGXRCSA-N	299.378	2.521	0	50	CFAA	
CN(Cc1ccccc1)S(=O)(=O)Cc1ccc(F)cc1	16579289	URVXOLVGXNLDDT-UHFFFAOYSA-N	293.363	2.788	0	50	CFAA	
COc1ccc2[nH]c(CN=c3cc[nH]cc3F)cc2c1	1529181833	XFNTYUFWWLMERR-UHFFFAOYSA-N	271.295	2.745	0	50	CFAA	
Cc1nnc(-c2cccc(-c3ccnnc3)c2)s1	1875245746	OPYOEIHERILAIQ-UHFFFAOYSA-N	254.318	2.971	0	50	CFAA	
Cc1ccc2c(c1)CCCN2C(=O)CN1C[C@H]2C[C@@]2(C)C1	1772808701	YRHUCIAMTLJMIL-QAPCUYQASA-N	284.403	2.616	0	50	CFAA	
O=C(NCc1ccc2c(c1)CCCC2)[C@@H]1CC2CCN1CC2	1775982107	HTGMZYICYRZTOU-SFHVURJKSA-N	298.430	2.666	0	50	CFAA	
CS(=O)(=O)Nc1cccc(N[C@H]2C[C@H]3CC[C@H]2C3)c1	250957290	SLQYTRUCWJECGF-MJVIPROJSA-N	280.393	2.659	0	50	CFAA	
O=C(NCc1cccnc1Oc1ccccc1)[C@H]1CCOC1	12432855	POYRZRRHFUKHQS-AWEZNQCLSA-N	298.342	2.527	0	50	CFAA	
O=C(CCc1nc(-c2ccco2)no1)NC1CCCCC1	13845352	OXYNKYMFYJHJDK-UHFFFAOYSA-N	289.335	2.711	0	50	CFAA	
CC(=O)NCc1nc(C2(c3ccc(C)cc3)CCCC2)no1	19837904	WOQAZPVJISEHOT-UHFFFAOYSA-N	299.374	2.874	0	50	CFAA	
CCCC[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1	2392295	ZRIGUBDEWMLBRB-ZDUSSCGKSA-N	279.336	2.898	0	50	CFAA	biogenic,in-vitro
Cc1nnc([C@@H](C)N2CCO[C@H](C3CCCCC3)C2)o1	329443332	NLLYSEMHCJCDJH-RISCZKNCSA-N	279.384	2.720	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](C(=O)O)c2ccc(C)c(C)c2)o1	262923041	JMMADYBHKCFVKO-AWEZNQCLSA-N	287.315	2.761	0	50	CFAA	
Cc1ccc(C2=NO[C@H](CNc3ccc(C)nn3)C2)cc1	853570087	AXTFBKLBHBXKAG-AWEZNQCLSA-N	282.347	2.699	0	50	CFAA	
Cc1c(C(N)=O)cc(Br)cc1C(F)(F)F	1857783639	HSVXMWRHBAJDPV-UHFFFAOYSA-N	282.059	2.875	0	50	CFAA	
CCN(C(=O)CN1CCS[C@H](C)[C@H]1C)C1CCCCC1	252516280	RFUKKFHNOLOTFL-ZIAGYGMSSA-N	298.496	2.993	0	50	CFAA	
Cc1csc(CN(C)C[C@H]2COc3ccccc3O2)n1	172451369	GNIMIGUYKXZLAE-LBPRGKRZSA-N	290.388	2.723	0	50	CFAA	
c1ccc2c(c1)CC1(CCCCC1)N=C2Nn1cnnc1	209092	VUELXYPNQGCSQG-UHFFFAOYSA-N	281.363	2.527	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cc(-c2ccccc2)co1	2325767248	YIQWPFMVKHWJFI-AWEZNQCLSA-N	271.316	2.855	0	50	CFAA	
COc1ccc(-n2cc(-c3cccc(Cl)n3)nn2)cc1	2325818171	BPLUJXBXGCHANL-UHFFFAOYSA-N	286.722	2.991	0	50	CFAA	
Cc1ccnc(N[C@H](C)c2ccc3nc[nH]c3c2)n1	2325826865	OVRUSHNAIMAMGK-SNVBAGLBSA-N	253.309	2.834	0	50	CFAA	
Cn1c(=O)ccn(Cc2ccc(C3CCCCC3)cc2)c1=O	2325863538	MXQNGBZSWPPKGV-UHFFFAOYSA-N	298.386	2.643	0	50	CFAA	
CC(C)N(Cc1cn(-c2ccc3nc[nH]c3c2)nn1)C(C)C	899727357	CDPQOKCAXKMJDI-UHFFFAOYSA-N	298.394	2.762	0	50	CFAA	
O=C(CC(=O)c1ccccc1)Nc1cccc(C(=O)O)c1	52706	CASWJRWNOPGQNO-UHFFFAOYSA-N	283.283	2.596	0	50	CFAA	
O=C(CSc1ccccn1)Nc1cccc(F)c1	615422	JIVGJHQMXIZPIS-UHFFFAOYSA-N	262.309	2.952	0	50	CFAA	
CCCN1Cc2nnc(-c3ccc(C)cc3)n2[C@@H](C)C1=O	2356143071	UBPRYOWHZRINIM-LBPRGKRZSA-N	284.363	2.567	0	50	CFAA	
Cc1cccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)c1F	2356154609	BUEVRJPJHQVOJT-UHFFFAOYSA-N	258.256	2.592	0	50	CFAA	
C[C@H](NC(=O)CCc1ccccc1)c1ccncc1	4757515	GKVIZKARKHLZKQ-ZDUSSCGKSA-N	254.333	2.892	0	50	CFAA	
COc1cc(S(=O)(=O)Nc2ccncc2)ccc1Cl	4970424	BKKLCDFUMLOEMB-UHFFFAOYSA-N	298.751	2.544	0	50	CFAA	
O=C(NC1CCCCCC1)c1ccc(-n2cnnc2)cc1	6703525	DDAJLFLLVLZIKF-UHFFFAOYSA-N	284.363	2.720	0	50	CFAA	
Cc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1C	6742685	FPCYXPWGXPCUOV-UHFFFAOYSA-N	290.363	2.674	0	50	CFAA	
CCN(CC)C(=O)c1ccc(NC(=O)C2CC2)cc1	7408418	FAUQWTITZCRLEJ-UHFFFAOYSA-N	260.337	2.517	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)C[C@H](C)n1cncn1	7616326	XAQVHGSPZMCWCS-VIFPVBQESA-N	294.742	2.530	0	50	CFAA	
CC(=O)Nc1cc(NC(=O)COc2ccccc2)ccc1C	10778551	ISGBKUCHRSBDRL-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
CC(C)Cc1n[nH]c([C@@H](C)n2ccnc2C(C)C)n1	65366208	KYXSYNBAHUPTAW-LLVKDONJSA-N	261.373	2.932	0	50	CFAA	
C[C@@H]1CCC[C@@H](CC(=O)NC[C@H]2CCCN(C)C2)C1	252506863	XDRCHXIBLMXJAU-RBSFLKMASA-N	266.429	2.661	0	50	CFAA	
c1ccc(CC2=NN[C@@H](c3ccncc3)S2)cc1	22033708	DAZNCYGBMSQQHC-CQSZACIVSA-N	255.346	2.973	0	50	CFAA	
C[C@@H]1CCC[C@@H](NC(=O)[C@H](c2ccccc2)N(C)C)C1	230036758	MPICTCIXWJIHQS-BMFZPTHFSA-N	274.408	2.984	0	50	CFAA	
O=C(c1ccc(COCC(F)(F)F)o1)N1CCCC1	214659	CDTSJIQEZPCSAH-UHFFFAOYSA-N	277.242	2.595	0	50	CFAA	
CN(C)C(=O)CCCSc1ncnc2ccsc12	253427829	AXERGYKAOVYRLM-UHFFFAOYSA-N	281.406	2.652	0	50	CFAA	
CCOC(=O)c1cnc2c(Cl)cc(F)cc2c1O	3118802	RUIPKHCGIJWJSC-UHFFFAOYSA-N	269.659	2.910	0	50	CFAA	
O=C(c1ccnc(C2CC2)n1)N1CCOCc2ccccc21	329948594	KVLISBOCHKWRKF-UHFFFAOYSA-N	295.342	2.531	0	50	CFAA	
CC(=O)c1cc(CN(C)CCc2c(C)n[nH]c2C)cs1	216251386	WPLGPAIUTKHFSP-UHFFFAOYSA-N	291.420	2.965	0	50	CFAA	
C[C@@H](c1nc(Cc2ccsc2)no1)n1ccnc1	32582096	PPSLELFFYXLITP-VIFPVBQESA-N	260.322	2.528	0	50	CFAA	
CCN(Cc1cc(OC)ccc1F)Cc1nccn1C	215831867	JYNSHIGAKFUVAD-UHFFFAOYSA-N	277.343	2.590	0	50	CFAA	
CC(=O)N[C@@H]1CN(c2nccc3ccccc23)C[C@H]1C(C)C	77522382	KXSPJQAZSNXTJR-DLBZAZTESA-N	297.402	2.832	0	50	CFAA	
O=C(Nc1ccc(-n2cccn2)cc1)N1CCC[C@H]1CF	335128946	KXYPJMCCSNRMPR-AWEZNQCLSA-N	288.326	2.838	0	50	CFAA	
CCNCC1CCN(C(=O)c2cc3ccccc3o2)CC1	129912621	RVOWECMPKMDCLF-UHFFFAOYSA-N	286.375	2.895	0	50	CFAA	
OCCCCCNc1cc(-c2ccccc2)nc2ccnn12	72132937	RULDFEDEUBOEOJ-UHFFFAOYSA-N	296.374	2.971	0	50	CFAA	
C[C@H](CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)C1)c1ccccc1	263324352	OFXRFYDAPCHDTK-YUELXQCFSA-N	289.375	2.749	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@@H](C)[C@@H](C)C(=O)O)cc1C	263392858	DAUCOJZJGDMJDN-ZJUUUORDSA-N	283.755	2.796	0	50	CFAA	
CC(C)(C(N)=O)c1ccc(-c2cccc(CO)c2)cc1	426478990	OYMFSYATOXLRHQ-UHFFFAOYSA-N	269.344	2.609	0	50	CFAA	
CN(Cc1cc2c(cc1Br)OCO2)C1CC1	193053963	UALCVSGYZVISNB-UHFFFAOYSA-N	284.153	2.772	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O	239212585	SZNBRPRZLSIWNS-PDGWKQKYSA-N	293.366	2.801	0	50	CFAA	
CN(C[C@@H]1CCCCO1)c1ncnc2cc(F)ccc12	91586472	PRFFHBFSUREBBZ-LBPRGKRZSA-N	275.327	2.774	0	50	CFAA	
O=C(CSCC1CC1)N1CC[C@@H](Oc2ccccc2)C1	426509590	WUSAADLYWMUJND-OAHLLOKOSA-N	291.416	2.810	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2C1=O	95635336	QBCDMMFVLRSWMP-GFCCVEGCSA-N	261.321	2.709	0	50	CFAA	
c1cc(-c2ccc(CN3CCC[C@@]4(CCOC4)C3)o2)n[nH]1	95358396	KMNZWPOGQDHRSF-MRXNPFEDSA-N	287.363	2.672	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc3c(c2)N(C)CCO3)cc1O	181151131	BWGSFNNSUXWSHK-UHFFFAOYSA-N	298.342	2.782	0	50	CFAA	
Cc1ccc(Cl)c(C)c1NC(=O)N[C@H]1CCOC1	95530877	WQJDJMYXJNHDIW-JTQLQIEISA-N	268.744	2.867	0	50	CFAA	
CC(C)=CCCn1ncc(N2CCCCC2)cc1=O	95364657	USFNLPVXTOPTDS-UHFFFAOYSA-N	261.369	2.590	0	50	CFAA	
Cc1ccc(C)c(OCCCN(C)c2ccncn2)c1	91665297	VHKBKYZDIZOXHP-UHFFFAOYSA-N	271.364	2.999	0	50	CFAA	
Cc1cc(N)ncc1-c1ccc(NC(=O)N(C)C)cc1	96179829	WKVCCGRUSUCDLT-UHFFFAOYSA-N	270.336	2.733	0	50	CFAA	
O=C1[C@H]2[C@H]3[C@@H]4[C@@H]([C@H]5CCC[C@H]53)[C@@H](CO)[C@@H]3[C@@H]5CC[C@@H]1[C@H]5[C@H]2[C@H]43	247802313	WOESDCFKYMNVND-KXFHCLSJSA-N	298.426	2.604	0	50	CFAA	
CC(C)N(C)S(=O)(=O)NCc1ccc2sccc2c1	349782054	HYEONAILHHQLEN-UHFFFAOYSA-N	298.433	2.576	0	50	CFAA	
CN1CCC[C@@H](N[C@H]2CCCOc3ccccc32)C1	675768660	ZTAQURGHGIAELD-HIFRSBDPSA-N	260.381	2.584	0	50	CFAA	
Cc1cc(Nc2cnn(CCF)c2)nc(-c2ccccn2)n1	1307169078	WNDBGVSAWUDSHA-UHFFFAOYSA-N	298.325	2.757	0	50	CFAA	
C[C@H](c1noc(-c2cccc3c2NC(=O)CO3)n1)C1CC1	896149556	PCXAKJRKSCJAJC-QMMMGPOBSA-N	285.303	2.581	0	50	CFAA	
N#Cc1c(N)nc2c(c1-c1ccsc1)[C@@H]1CC[C@H](C2)N1	75991441	BSECOJKSHUIYPC-KOLCDFICSA-N	282.372	2.613	0	50	CFAA	
Cc1noc(C)c1CN(C)CCCc1cncc(F)c1	170600000	ILTYSBSPVFIXJJ-UHFFFAOYSA-N	277.343	2.890	0	50	CFAA	
CO[C@@H](C(=O)N1CCC[C@@H](Nc2ccccc2)C1)C1CC1	281518691	JAHFKSQPRNWCDD-HZPDHXFCSA-N	288.391	2.515	0	50	CFAA	
CN1[C@H]2CC[C@H]1CC(Nc1ncnc3ccc(F)cc13)C2	649470050	YVSHMPPXTYOVPI-STQMWFEESA-N	286.354	2.806	0	50	CFAA	
CC[C@@H](CC1CCCC1)C(=O)NC[C@@H](C)c1nncn1C	194257962	LSKMZJRLNMUIDU-OCCSQVGLSA-N	292.427	2.641	0	50	CFAA	
CC[C@H](CNC(=O)NC[C@H]1CC[C@@H](O)C1)c1ccccc1	195578192	ZNXZATOBBJYZRB-SQWLQELKSA-N	290.407	2.640	0	50	CFAA	
COc1ccc2c(c1)CCN(CC[C@@H]1CCOC1)CC2	95366564	POIYVOXQZMNEAJ-CQSZACIVSA-N	275.392	2.522	0	50	CFAA	
CCn1nc(C)c([C@H](C)N=c2cc[nH]cc2F)c1C	1529104524	PQTYGSYYHZVHRO-VIFPVBQESA-N	262.332	2.649	0	50	CFAA	
CCc1nc(N)nc(N[C@H](C)c2ccc(C)nc2)c1C	1704310121	WTIZRZVYEHIMAI-LLVKDONJSA-N	271.368	2.806	0	50	CFAA	
CC(=O)c1cnc(N2CCc3sccc3C2)nc1C	1704313194	IFDWXWJEWKQYJB-UHFFFAOYSA-N	273.361	2.612	0	50	CFAA	
NC1CCC(OCc2nc(-c3ccsc3)no2)CC1	580999199	QKIXXPLBONDPGN-UHFFFAOYSA-N	279.365	2.585	0	50	CFAA	
COCc1nnc(N[C@H]2CCCc3ccccc32)o1	1772706084	LSRHQXSISPZYHM-LBPRGKRZSA-N	259.309	2.706	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)Cc2ccccc2C)c1	13019584	ICEUWRYISTWULS-UHFFFAOYSA-N	282.343	2.536	0	50	CFAA	
CC(C)(C)CN1C[C@H](NC2CCCCC2)CC1=O	14952166	KLRJKDOAXADVHN-CYBMUJFWSA-N	252.402	2.556	0	50	CFAA	
CC(C)C(=O)NCC1(c2ccccc2)CCOCC1	16968921	ZYBVOSRSJHJOEP-UHFFFAOYSA-N	261.365	2.507	0	50	CFAA	
COc1ncc(-c2ccc(OC)c3ncccc23)c(OC)n1	19227843	XODOUZMWJDOOPS-UHFFFAOYSA-N	297.314	2.718	0	50	CFAA	
COC(=O)c1cc(I)c(F)cc1C	159876344	PJNVQROBXUTWTC-UHFFFAOYSA-N	294.063	2.525	0	50	CFAA	
Cc1c(C=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3	83132	ZBZZGJPDANZGGV-UHFFFAOYSA-N	283.327	2.613	0	50	CFAA	biogenic,in-vitro
c1ccc(-c2cc(NC[C@H]3CCCO3)ncn2)cc1	1286851	NTKNQJNORNRBCB-CYBMUJFWSA-N	255.321	2.735	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(F)c1	241326112	LZIZDXSTQPOTGR-GDLCADMTSA-N	291.322	2.684	0	50	CFAA	
C=CC(=O)N(CCc1ccc(C)cc1)C[C@H]1CCCO1	1120553031	QDVUQDSMTADZHB-MRXNPFEDSA-N	273.376	2.731	0	50	CFAA	
CO[C@]1(C)CCCN(c2cncc(Br)c2)C1	230279887	JOOWHQVLFCSJGB-GFCCVEGCSA-N	285.185	2.849	0	50	CFAA	
CNC[C@H]1CCN(C(=O)c2ccc3sccc3c2)C1	269188386	VGFQYLCAJILBIQ-LLVKDONJSA-N	274.389	2.583	0	50	CFAA	
Cc1c(Cl)ccc(NC(=O)N2CC[C@H](N)C2)c1Cl	96162117	XOQXWRALDQIYPY-QMMMGPOBSA-N	288.178	2.867	0	50	CFAA	
Cc1cc(C)c(CNC2CSCCSC2)cn1	584900245	NSLPTMHXDYNPMQ-UHFFFAOYSA-N	268.451	2.637	0	50	CFAA	
Cc1nnc(CN[C@@H]2CCC[C@H](C3CC3)C2)s1	391872208	KFESEVWVKHACDQ-NWDGAFQWSA-N	251.399	2.905	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	183281	XRAGAKWEPOMNPH-UHFFFAOYSA-N	273.357	2.746	0	50	CFAA	
Cc1ccccc1CN(CCO)Cc1ccccc1	277448	HYCHBZXKVGZCLP-UHFFFAOYSA-N	255.361	2.990	0	50	CFAA	
Cc1cccc(N2C(=O)c3ccc(N)cc3C2=O)c1C	434888	SORCIUPUXKIYLZ-UHFFFAOYSA-N	266.300	2.686	0	50	CFAA	
Cc1ccnc(NC(=S)NC(=O)c2ccc(F)cc2)c1	452667	BWMPNRGJQDHAGU-UHFFFAOYSA-N	289.335	2.656	0	50	CFAA	
COc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1	470680	QVEUTYQIJRYYBI-UHFFFAOYSA-N	297.318	2.621	0	50	CFAA	
O=C1c2ccccc2CC[C@@H]1CNCCc1ccc(O)cc1	2011295	PZZOEXPDTYIBPI-MRXNPFEDSA-N	295.382	2.970	0	50	CFAA	in-vitro
CCN(CC)C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1	2841694	DSMNBNRAZUUVNM-UHFFFAOYSA-N	288.269	2.512	0	50	CFAA	
CCc1ccc(OCCCCCCNCCO)cc1	2897993	BPECKOXNRZHSLV-UHFFFAOYSA-N	265.397	2.770	0	50	CFAA	
Cc1cc(C)c(OCCCCCNCCO)c(C)c1	2901561	SEJLAPHMCNYZHT-UHFFFAOYSA-N	265.397	2.743	0	50	CFAA	
COC(=O)c1ccc2nc(-c3ccccc3)cn2c1	3883876	WMTWCOINJCALHE-UHFFFAOYSA-N	252.273	2.788	0	50	CFAA	
COC(=O)[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C	4287370	JWTYDRKOSWALHD-LBPRGKRZSA-N	277.320	2.526	0	50	CFAA	
O=C(O)C[C@@H](Cc1ccc2ccccc2c1)C(=O)O	4655026	PYGFLAQSMTXFMU-CYBMUJFWSA-N	258.273	2.558	0	50	CFAA	in-vitro
O=C1CN(C(=O)CCc2ccccc2)c2ccccc2N1	6702403	KNYAKGDBYOAGEV-UHFFFAOYSA-N	280.327	2.605	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)NC1CCCCC1	6703707	DBSOJDAYDIMREI-UHFFFAOYSA-N	289.379	2.843	0	50	CFAA	
C[C@H](O)C[C@H]1CCCCN1C(=O)c1cccnc1Cl	225746165	XSQWQYPHASUHGJ-WDEREUQCSA-N	282.771	2.501	0	50	CFAA	
Cc1ccccc1-n1nccc1NC(=O)c1cccnc1	113139384	GBJYCMYTESKJLL-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N(C)C	9061933	OTSPPODOCPQJAT-UHFFFAOYSA-N	285.409	2.767	0	50	CFAA	
O=C(Nc1nccs1)c1noc2c1CCCCC2	61722060	XKLYDEOOWAIWSL-UHFFFAOYSA-N	263.322	2.652	0	50	CFAA	
Cc1oc(-c2cc(F)cc(F)c2)nc1Cn1cncn1	67712650	DJTFOHSHHSXGJT-UHFFFAOYSA-N	276.246	2.568	0	50	CFAA	
O[C@@H](CNCc1ccccc1C(F)(F)F)C(F)(F)F	170280	CBPHMWQVYCPSIP-VIFPVBQESA-N	287.203	2.718	0	50	CFAA	
CC(C)c1nc(C(=O)NCC[C@@H]2CCCN(C)C2)cs1	67490389	SPVWAJFIBDAIPM-LBPRGKRZSA-N	295.452	2.728	0	50	CFAA	
Fc1cc(F)c(CNC[C@H]2CCc3nccn3C2)cc1F	328622608	BJMOUUBBUPDONR-SNVBAGLBSA-N	295.308	2.653	0	50	CFAA	
C[C@@H](CO)n1cnc2scc(-c3cccs3)c2c1=O	32541642	COCZGXWDHYGXAU-QMMMGPOBSA-N	292.385	2.740	0	50	CFAA	
CC(C)CNC(=O)N1CCC[C@@H](Nc2ccccc2)C1	122997301	BNMYXBILUUPFHU-OAHLLOKOSA-N	275.396	2.929	0	50	CFAA	
O=C(NC1CCCC1)N[C@H]1c2ccccc2CC[C@H]1CO	365053254	MEAFWPXASLVTAG-XJKSGUPXSA-N	288.391	2.524	0	50	CFAA	
Cc1nc2c(c(N3CC[C@]4(CCCOC4)C3)n1)CCCC2	367810725	AEDLXPBTIRJYOF-QGZVFWFLSA-N	287.407	2.671	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)C(F)(F)F)C1	71790087	WUIDPMIFPWKNKG-MRVPVSSYSA-N	281.274	2.765	0	50	CFAA	
Cc1noc(C)c1Cc1nc(Cc2ccccc2)no1	32592874	BIQLMMAHAVDZOU-UHFFFAOYSA-N	269.304	2.856	0	50	CFAA	
c1cc(-c2ccc(Cn3ccnc3)cn2)n2nccc2c1	72168398	HXCOFIOBYLACDR-UHFFFAOYSA-N	275.315	2.641	0	50	CFAA	
CN(C)[C@@H](CNc1ncnc2sccc12)c1ccccn1	32593243	DSXAZVZPTXUHQX-ZDUSSCGKSA-N	299.403	2.801	0	50	CFAA	
CC[C@@H]1OCCC[C@H]1C(=O)Nc1ccc(C)nc1C	335402686	OBQIKHOKSAGQSQ-OCCSQVGLSA-N	262.353	2.842	0	50	CFAA	
CC[C@@H](NC(=O)N(C)CC1CCOCC1)c1nccs1	134024575	UDFYRFOCWXSDFR-GFCCVEGCSA-N	297.424	2.662	0	50	CFAA	
CC1(C)CN(C(=O)N2CCOCC2)C[C@@H]1c1ccccc1	135160360	BFVTUQYINYIEET-OAHLLOKOSA-N	288.391	2.564	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)c1ncc(F)cc1F	192239590	HWWXGCPXVGCISY-VIFPVBQESA-N	277.274	2.588	0	50	CFAA	
CC(C)c1cc(N[C@@H](c2ncnn2C)C(C)C)ncn1	95372240	MNMJAEGHUFURRV-CYBMUJFWSA-N	274.372	2.538	0	50	CFAA	
Cc1nc(-c2c(C)nn(C)c2C)n(Cc2ccccc2)n1	96135990	NENXAQWNUPAFIW-UHFFFAOYSA-N	281.363	2.652	0	50	CFAA	
CSCCN(C)CCC(=O)Nc1cc(F)ccc1F	244898804	ZBXKGGDWBVXEKJ-UHFFFAOYSA-N	288.363	2.588	0	50	CFAA	
C[C@@H]1CN(Cc2cncn2Cc2ccccc2)CCCO1	244858677	VQDGQFMWHIMKKD-OAHLLOKOSA-N	285.391	2.542	0	50	CFAA	
CC1(C)C[C@H]2[C@H](O)C[C@H]1C[C@H]2O[C@@H]1CCCCO1	257357306	NHPPFQUCJOGAQU-ODXJTPSBSA-N	254.370	2.715	0	50	CFAA	
COC1(OC)[C@@H]2[C@@H]3[C@H]4c5ccccc5[C@@H]5[C@H]3[C@H]1[C@H]1[C@@H]2[C@H]4[C@@H]51	254701144	IXJVHNRUAPNVNA-PLCMCOLLSA-N	280.367	2.854	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1cccc(C(C)=O)c1	618439719	NEGLLXGQRYNRBZ-UHFFFAOYSA-N	271.320	2.666	0	50	CFAA	
COCC1(C(=O)NCc2ccc3ccccc3n2)CCC1	299793541	IEUZCSGHROHGSL-UHFFFAOYSA-N	284.359	2.668	0	50	CFAA	
Cc1nc([C@@H](C)n2cccn2)n(Cc2ccc(F)cc2)n1	826589745	RCHRCJCPILWIPM-LLVKDONJSA-N	285.326	2.580	0	50	CFAA	
CC(=O)[C@@H]1COc2c(F)cc(Br)cc2C1	675063549	HWEDVBPPMFCINF-QMMMGPOBSA-N	273.101	2.728	0	50	CFAA	
CN(C)c1ccc(C(=O)Nc2cccc(NC=O)c2)cc1	1157085513	BWBYBZYDLJFPAI-UHFFFAOYSA-N	283.331	2.573	0	50	CFAA	
Cn1cc(-c2cccc(NCc3ccc(CO)cc3)c2)nn1	630065777	GPOSKFHSWGNDQU-UHFFFAOYSA-N	294.358	2.587	0	50	CFAA	
O[C@@H]1CCC[C@H](NCc2cccc3ncccc23)C1	873020880	DJJDAKWBSPYCFG-UONOGXRCSA-N	256.349	2.628	0	50	CFAA	
Cc1cc2c(cc1C)[C@@H](NCc1nonc1C)CCCO2	872135002	BRSLRFWZVMXZFV-AWEZNQCLSA-N	287.363	2.998	0	50	CFAA	
FC1(F)CC2(CC(c3nc(Cc4ccon4)no3)C2)C1	1875270575	JPTURTKUJKSHKR-UHFFFAOYSA-N	281.262	2.941	0	50	CFAA	
Cc1ccccc1Cn1nc(CO)c(-c2ccccc2)n1	1875334169	BXGPVFKZJOTMKD-UHFFFAOYSA-N	279.343	2.794	0	50	CFAA	
Cc1nc(O)c2cc(-c3ccn4nccc4c3)ccc2n1	1875337499	WKIUUVSKPNMCAV-UHFFFAOYSA-N	276.299	2.959	0	50	CFAA	
CCc1nc(C)c(CN(C)CC[C@@H](C)N2CCCC2)[nH]1	952968475	JYDBNRSGZIUENF-CYBMUJFWSA-N	278.444	2.587	0	50	CFAA	
CCO[C@H]1CCCN(c2cc(Cl)c3cnn(C)c3n2)C1	891997697	KKHWGNOOEHLFLY-JTQLQIEISA-N	294.786	2.627	0	50	CFAA	
O=C(NC[C@H](O)c1cncs1)[C@H]1C[C@@H]1C1CCCCC1	1775984880	FVWHRQQPLPJJHO-AGIUHOORSA-N	294.420	2.509	0	50	CFAA	
CC(C)n1cc(CN2CC3(CCCC3)CC[C@@H]2CO)cn1	1776002766	BVJBWHVJHUJFFL-MRXNPFEDSA-N	291.439	2.981	0	50	CFAA	
Cc1ccc(SCCSc2nc(N)cc(=O)[nH]2)cc1	18058487	GDEGUBGYCOVXOP-UHFFFAOYSA-N	293.417	2.545	0	50	CFAA	
CS[C@@H]1CCCCN(c2cc(N3CCCC3)ncn2)C1	277688541	FRBUWXLPXFHYQT-CYBMUJFWSA-N	292.452	2.799	0	50	CFAA	
OCCN(Cc1cnn(-c2ccccc2)c1)c1ccccc1	170013378	HRZQXOJDJYWZCF-UHFFFAOYSA-N	293.370	2.871	0	50	CFAA	
COc1cccc2cc([C@H](C)NC[C@@H](C)[S@](C)=O)oc12	170065719	RIYGIZFKDOTZGR-NLQQUQSOSA-N	295.404	2.859	0	50	CFAA	
COc1cccc2c(N[C@@H](C)C(=O)NC(C)C)ccnc12	408521300	OTNYQEXADWJVDA-NSHDSACASA-N	287.363	2.568	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H](NC(=O)NCC1(O)CCC1)c1ccccc1	222071099	MLOYCPLKLYTTPB-SNPRPXQTSA-N	288.391	2.598	0	50	CFAA	
C[C@H](c1ccccc1)N1CCO[C@](C)(c2cnn(C)c2)C1	225272583	WGWDMBICIBRNAI-PBHICJAKSA-N	285.391	2.729	0	50	CFAA	
CN(CC(=O)NCc1cccc(Cl)c1)CC1CCC1	111296784	GEQWYNLZLKOZQF-UHFFFAOYSA-N	280.799	2.688	0	50	CFAA	
COC(=O)c1sc(C)cc1OCc1cccnc1	193632865	UKZKNBLDPCBETA-UHFFFAOYSA-N	263.318	2.817	0	50	CFAA	
NC(=O)c1cc(NC(=O)[C@H]2C[C@H]2C2CCCC2)ccc1F	649602576	FCMABIZJXIPPKY-RYUDHWBXSA-N	290.338	2.689	0	50	CFAA	
Cc1ccc([C@H](C)N[C@@H]2CCO[C@]3(CCOC3)C2)c(C)n1	678611155	BMLYHNLWLWYIPT-ZMSDIMECSA-N	290.407	2.687	0	50	CFAA	
COC(=O)Cc1c(C)nc(-c2ccc(F)cc2)nc1Cl	584904600	PZWIUTLMANORHB-UHFFFAOYSA-N	294.713	2.960	0	50	CFAA	
CC(C)O[C@@H]1C[C@@H](NC(=O)NC2CC(F)(F)C2)C1(C)C	683217217	UVVZFTWQLAEUMQ-GHMZBOCLSA-N	290.354	2.675	0	50	CFAA	
Cc1nc(N2CCO[C@H](C3CC3)C2)ccc1Cl	1506416595	XCKQZQBMIKWVMZ-LBPRGKRZSA-N	252.745	2.659	0	50	CFAA	
C[C@H](c1cnn(C)c1)c1nc([C@]2(C)C=CCCC2)no1	1615587076	BBBIDCJSYMQNBY-IAQYHMDHSA-N	272.352	2.953	0	50	CFAA	
CCc1nc(C)c(NC(=O)Nc2cnn(CCF)c2)s1	1616042569	DXDGZRGTKNXFQV-UHFFFAOYSA-N	297.359	2.824	0	50	CFAA	
COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O	5998558	LKOJGSWUMISDOF-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic,in-vitro
Cc1ccc(-c2cnnc(N(C)[C@H](C)c3ccon3)n2)o1	12597144	AYHBZJOICHURRC-SNVBAGLBSA-N	285.307	2.625	0	50	CFAA	
CCN1CCN(C(=O)c2csc3ccccc23)CC1	16602800	BMUAGRPQOWWJBS-UHFFFAOYSA-N	274.389	2.679	0	50	CFAA	
O=C(c1ccc2[nH]ccc2c1)N1CCOC2(CCCC2)C1	151577987	WXEZIERMHBQFHP-UHFFFAOYSA-N	284.359	2.953	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(CC(F)(F)F)cc3)C[C@@H]2C1	1857693773	MAECUXRMRRNNGG-FICVDOATSA-N	299.336	2.994	0	50	CFAA	
C[C@@H](Cn1ccnc1-c1ccc2c(ccn2C)c1)N(C)C	1857730413	PJCUHOCBTGEERC-ZDUSSCGKSA-N	282.391	2.992	0	50	CFAA	
Cc1cc(O)ncc1C(=O)NC1CCC(C(F)F)CC1	334796922	JGDKMBOZNLPGNT-UHFFFAOYSA-N	284.306	2.649	0	50	CFAA	
Cc1cc2c(cc1C)[C@H](C(=O)NC1CC(C)(F)C1)CO2	334835244	IQPPXJBMAWJAAB-RYCVTPFZSA-N	277.339	2.786	0	50	CFAA	
Cc1nc(CC2CC2)oc1C(=O)N[C@@H](C)C1CCC1	252482830	DONNDXSWSFPEGC-VIFPVBQESA-N	262.353	2.854	0	50	CFAA	
COC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1	1650612039	IVRAVRPWDWYLOH-UHFFFAOYSA-N	277.320	2.524	0	50	CFAA	
Cc1c[nH]ccc1=NC(=O)N(Cc1ccccn1)CC(C)C	930620261	HBLQJUZVTJEDQS-UHFFFAOYSA-N	298.390	2.897	0	50	CFAA	
CN(C)CC(C)(C)CNC1C2CC3CC(C2)CC1C3	280600	XTEMEOMVCBTCNK-UHFFFAOYSA-N	264.457	2.989	0	50	CFAA	
O=C(Cc1ccsc1)N1CCCC[C@H]1c1cn[nH]c1	113892166	AZFIXTGTAFIQFQ-ZDUSSCGKSA-N	275.377	2.768	0	50	CFAA	
FCCCN[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21	230099226	SOYFSAMBNCLAOL-GVDBMIGSSA-N	276.399	2.846	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1	6699237	XMIWJPZXHPVJCR-AAEUAGOBSA-N	253.367	2.544	0	50	CFAA	
Cc1cccc(NC(=O)CN2CCC[C@@H](F)C2)c1C	903002105	WEVLIEPKPBCOFH-CYBMUJFWSA-N	264.344	2.676	0	50	CFAA	
c1ccc2c(c1)CCN(c1noc(C3CC3)n1)CC2	2100482291	OGGKHZSMYDXZSI-UHFFFAOYSA-N	255.321	2.552	0	50	CFAA	
Cn1ccc(-c2nnc3n2CC[C@H](c2ccccc2)CC3)n1	2100557317	ZJZUSGCGIAONME-CQSZACIVSA-N	293.374	2.799	0	50	CFAA	
C[C@@H](NC[C@H]1CN(C)C(=O)O1)c1cccc2ccccc12	497304660	HRXCATVWCFSQSE-OCCSQVGLSA-N	284.359	2.941	0	50	CFAA	
CCCc1nnc2sc(-c3ccccc3F)nn12	6746489	YWAFPVDHYOBSBR-UHFFFAOYSA-N	262.313	2.944	0	50	CFAA	
Cc1[nH]c2ncnc(N3CCC4(CC3)OC[C@H]3C[C@H]34)c2c1C	2325789508	UVIRGFKPJSXKIE-CHWSQXEVSA-N	298.390	2.580	0	50	CFAA	
C[C@@]1(CC(=O)N=c2cc[nH]c3ccsc23)C[C@H]1F	2325805795	ZMTBQMITPPJGMD-MFKMUULPSA-N	264.325	2.795	0	50	CFAA	
COC(=O)c1sc(-c2ccc(F)cc2)cc1N	81896	YIBRKYVKVWTHEM-UHFFFAOYSA-N	251.282	2.923	0	50	CFAA	
COc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1	394565	XVEAQFRUUXUAOU-UHFFFAOYSA-N	266.293	2.667	0	50	CFAA	
CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1	454302	LFKLLWIJUSDKEF-UHFFFAOYSA-N	275.373	2.728	0	50	CFAA	
CCSc1ccccc1C(=O)NC[C@@H]1CCCO1	610798	RYPAVWNUMVTUOQ-NSHDSACASA-N	265.378	2.707	0	50	CFAA	
CCCCCn1cnc2sc(C(=O)O)c(C)c2c1=O	1910719	QNRYMDMARKVDJL-UHFFFAOYSA-N	280.349	2.655	0	50	CFAA	
Cn1cc(C(=O)C(=O)NCc2ccccc2)c2ccccc21	2874768	YEUTZSFSBYTCJL-UHFFFAOYSA-N	292.338	2.677	0	50	CFAA	
Cc1cccc(-c2cc3nc4c(c(O)n3n2)CCC4)c1	3062305	QCDGMZWDUYKHQW-UHFFFAOYSA-N	265.316	2.899	0	50	CFAA	
CCOC(=O)C(=C/C(C)=C/c1ccco1)C(=O)OCC	2963760	NBLWYXWUUPSSJX-PKNBQFBNSA-N	278.304	2.736	0	50	CFAA	
COc1nccn2c(-c3cc(C)ccc3F)cnc12	2356159594	IOSMHSXMEVLGPA-UHFFFAOYSA-N	257.268	2.852	0	50	CFAA	
CCCSc1nnc(NC(=O)c2ccco2)s1	4086652	BDBAKVYSIUWNPQ-UHFFFAOYSA-N	269.351	2.886	0	50	CFAA	
CC(C)Sc1nnc(NC(=O)c2ccco2)s1	4086654	OLDHTMAAPWSDEU-UHFFFAOYSA-N	269.351	2.884	0	50	CFAA	
Cc1nc(CC(=O)N2CCc3ccccc32)c(C)s1	134018243	UXIFEZARXQXTIO-UHFFFAOYSA-N	272.373	2.892	0	50	CFAA	
O=C(O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1	4633304	UVFIGUUIPQNZBK-UHFFFAOYSA-N	288.752	2.511	0	50	CFAA	
O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(F)cc1	8117212	YSFHGDBPMBCRDZ-UHFFFAOYSA-N	298.317	2.970	0	50	CFAA	
Cc1cnc(CNCc2c[nH]nc2-c2ccc(F)cc2)cn1	55134270	BPAYDTMDMUCMLF-UHFFFAOYSA-N	297.337	2.604	0	50	CFAA	
CC(C)n1cc(NC(=O)c2ccc(Cl)cn2)cn1	119974550	FZFSZRIJVGUXPC-UHFFFAOYSA-N	264.716	2.765	0	50	CFAA	
COc1ccccc1[C@H](NCc1cnn(C)c1)c1ccco1	151104525	TUJXWTNIKVMLGD-KRWDZBQOSA-N	297.358	2.901	0	50	CFAA	
Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1ccon1	328618089	DJCQBWDLETWJQQ-SNVBAGLBSA-N	291.376	2.632	0	50	CFAA	
c1ccc2c(c1)CN(c1cc(N[C@H]3CCCOC3)ncn1)C2	328638582	PFALGFOUDMOYMW-HNNXBMFYSA-N	296.374	2.588	0	50	CFAA	
O=C(O)c1cc(Br)c(O)c(Br)c1	56596	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	295.914	2.615	0	50	CFAA	biogenic,in-vitro
COC[C@H](O)CN1CCCC[C@H]1c1ccc(C)cc1	127061772	BWZYZKZKNYDDJS-CVEARBPZSA-N	263.381	2.529	0	50	CFAA	
O=c1cc(O)c2cc(Cl)cc(Br)c2o1	71404793	ZLDIAJQXMMRMPC-UHFFFAOYSA-N	275.485	2.915	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=O)[C@H](CC(F)(F)F)C1	122661675	RZNTYDWWZLZMPC-MRVPVSSYSA-N	281.274	2.765	0	50	CFAA	
N=C(O)[C@@H]1CC[C@H](NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2CC3)C1	333769217	FCICILHZKJKBGQ-QNSTZXKLSA-N	291.395	2.592	0	50	CFAA	
O=C(NC1(Cc2ccc(F)cc2)CC1)c1n[nH]c2c1CCC2	333957467	ICPAWESIVDBEGW-UHFFFAOYSA-N	299.349	2.543	0	50	CFAA	
C[C@H](C(=O)N1CC[C@@H](Cc2cnn(C)c2)C1)c1ccccc1	127743125	LTYBLZDWXOUALK-GJZGRUSLSA-N	297.402	2.615	0	50	CFAA	
O=C(NC[C@H](O)c1ccccc1)Nc1ccsc1	157238578	YNKLXHZRZUGWBA-LBPRGKRZSA-N	262.334	2.603	0	50	CFAA	
Cc1cc(C)cc(OCc2noc(Cn3ccnc3)n2)c1	157386829	COBWJUVHJZKJLI-UHFFFAOYSA-N	284.319	2.510	0	50	CFAA	
CC(C)(C)CN1CCC(N2CCSCC2)CC1	32576756	AMKXGUVXQYVPDE-UHFFFAOYSA-N	256.459	2.546	0	50	CFAA	
CCCc1cc(NCC(F)(F)F)n2nccc2n1	72406843	SRXPOOQNXHLCDW-UHFFFAOYSA-N	258.247	2.656	0	50	CFAA	
Cc1ccc2oc(C(=O)N[C@@H]3C[C@H]3C3CCNCC3)cc2c1	335386601	PSHBBGADXOYQDF-LSDHHAIUSA-N	298.386	2.859	0	50	CFAA	
O=C(NCc1cccnc1)N1CCC(c2ccncc2)CC1	192254070	BKXZVKFSNFZONR-UHFFFAOYSA-N	296.374	2.566	0	50	CFAA	
OCCCNc1nc(Nc2ccncc2)nc2ccccc12	41150303	OAMGBJDNJXZFDY-UHFFFAOYSA-N	295.346	2.563	0	50	CFAA	
C[C@H](Oc1ccc(-c2ccccc2CN(C)C)cc1)C(N)=O	96138011	UULZXCSGKPIDTQ-ZDUSSCGKSA-N	298.386	2.668	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)cc1	238900018	HRUJXLSUPUNTBP-RBJBARPLSA-N	273.719	2.652	0	50	CFAA	
c1cc2c(cc1CNc1nnc(C3CCC3)o1)OCO2	95355461	PXKIITJPILCWBY-UHFFFAOYSA-N	273.292	2.678	0	50	CFAA	
Cc1cc(CN(C)C(=O)CCCN2CCCCC2)ccn1	95363692	OPBASUIUQPWUKM-UHFFFAOYSA-N	289.423	2.615	0	50	CFAA	
CN(C)c1ccc(C[C@H]2COc3ccccc3C2)cn1	92099649	FHEBGXBXUPRICZ-CQSZACIVSA-N	268.360	2.941	0	50	CFAA	
CC(C)c1nnc(CN2C(=O)CSc3ccccc32)o1	95370401	QTYIYGOXVRCGIE-UHFFFAOYSA-N	289.360	2.832	0	50	CFAA	
CNC(=O)C(C)(C)CN[C@@H]1CC(C)(C)Cc2occc21	183214821	XFWBKYVKYASVGE-GFCCVEGCSA-N	278.396	2.655	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)NC[C@@H](C(C)C)N(C)C	534587161	ZHJJTXXRPAVOMV-HNNXBMFYSA-N	295.427	2.706	0	50	CFAA	
NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1	263624469	QTWLSIFGSDMPAE-UHFFFAOYSA-N	263.772	2.744	0	50	CFAA	
Cc1nc(C)c(C(=O)N[C@@H](c2cccnc2)C(C)C)o1	534675555	SBIAILBLTDTSBO-CYBMUJFWSA-N	273.336	2.814	0	50	CFAA	
CCCc1cc(C(=O)Nc2onc(CC)c2CC)n[nH]1	1940197730	MEENBAYYGPHPEY-UHFFFAOYSA-N	276.340	2.727	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2cnc[nH]2)C1	299785267	ZBJINWISXPUDLB-ZDUSSCGKSA-N	269.348	2.738	0	50	CFAA	
O=C(NCc1ccccn1)c1cc2ccccc2c(=O)s1	828147322	NZDXHVJSYUNPTD-UHFFFAOYSA-N	296.351	2.587	0	50	CFAA	
Cc1cccnc1C(=O)Nc1ccc2c(c1)C[C@H](C)O2	822512878	SQCKMNCFDXZLHQ-NSHDSACASA-N	268.316	2.966	0	50	CFAA	
CCCCc1nc(-c2c(C)cccc2OC)n(CCO)n1	822886100	RWPHPQWSQYKONR-UHFFFAOYSA-N	289.379	2.597	0	50	CFAA	
O=C(N=c1cc[nH]cc1)N1CCCCC[C@H]1C(F)(F)F	952992817	DCMFDCHSCSFBKN-NSHDSACASA-N	287.285	2.842	0	50	CFAA	
COc1ncc(Br)cc1C(F)(F)F	71790110	ZIOFHXRZJCIBCO-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	in-vitro
COC12CCC(C(=O)N[C@H]3CSC[C@H]3C)(CC1)CC2	1875271700	IOQXJBBNSRKYRI-RMNLLRHXSA-N	283.437	2.594	0	50	CFAA	
O=C(Nc1cccc(Cn2ccnc2)c1)N1CCC[C@@H]2C[C@H]21	1875257601	LLRSTAQOXXSYRA-GDBMZVCRSA-N	296.374	2.948	0	50	CFAA	
CCC(CC)N(C(=O)c1ccn2ncnc2c1)C1CC1	1875274228	WFDCTNCWMQMIGI-UHFFFAOYSA-N	272.352	2.523	0	50	CFAA	
C[C@H](Cn1cccn1)C(=O)NCc1cc2ccccc2o1	952980731	QIZFTDVFOVNEOJ-GFCCVEGCSA-N	283.331	2.582	0	50	CFAA	
Cc1nnc([C@H]2CCCN(Cc3cccnc3)[C@H]2C)o1	886096367	CIGNEKJTHWDWTG-FZMZJTMJSA-N	272.352	2.541	0	50	CFAA	
Cc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)o1	1775988384	JVPZRKFEONBXMU-UHFFFAOYSA-N	284.275	2.594	0	50	CFAA	
C=CC(=O)Nc1ccc(=O)n(Cc2ccccc2Cl)c1	1346090349	GNQIFOHQVFBHSN-UHFFFAOYSA-N	288.734	2.675	0	50	CFAA	
c1ccc2oc(CNC[C@@H]3CCc4nccn4C3)cc2c1	275362983	BGWHJXCTPGTUFT-ZDUSSCGKSA-N	281.359	2.982	0	50	CFAA	
O=C(O)[C@H]1CCCN(Cc2cc3ccccc3o2)C1	86728339	GZKIECPGABANIW-LBPRGKRZSA-N	259.305	2.729	0	50	CFAA	
CCc1ccc(CC(=O)NC[C@@H]2CCC(C)(C)O2)cc1	170601107	NHJSHVDZLJTRMD-HNNXBMFYSA-N	275.392	2.865	0	50	CFAA	
Cn1cccc1C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1F	584906881	LVJAZXXJULCKEK-YPMHNXCESA-N	276.286	2.589	0	50	CFAA	
O=C(Cc1ccncc1)N1Cc2ccccc2C2(CC2)C1	187284011	GREQABCPRVLGMH-UHFFFAOYSA-N	278.355	2.698	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCCCC[C@@H]1C(=O)O	214983482	LQBXUNZLAVQJTR-SNVBAGLBSA-N	257.330	2.641	0	50	CFAA	
O=S(=O)(N[C@@H]1CC[C@H]2CCCC[C@H]2C1)c1ccco1	408444632	ULTHCOVCRYVQDG-FRRDWIJNSA-N	283.393	2.917	0	50	CFAA	
CCC(=O)N1CC[C@@H](C)C[C@H]1CNC(=O)OC(C)(C)C	408517730	RGUWEIMZMOYSSS-NEPJUHHUSA-N	284.400	2.548	0	50	CFAA	
Cc1cccc(C(=O)NCc2ncc(Cl)n2C)c1C	408512816	XJQJUGOCTAMTHH-UHFFFAOYSA-N	277.755	2.620	0	50	CFAA	
CC[C@@]1(CO)CCCN1C(=O)Nc1ccccc1F	190455726	MPIOXQPCFLMSJS-AWEZNQCLSA-N	266.316	2.595	0	50	CFAA	
c1cncc(-c2ncc(CN[C@H]3C[C@H]4CC[C@H]3O4)s2)c1	225471878	BFPJYUCRDKHIJS-KWCYVHTRSA-N	287.388	2.615	0	50	CFAA	
CCC1(O)CCN(Cc2cc(C(=O)O)ccc2Cl)CC1	564801143	CACVCWSZRKRBON-UHFFFAOYSA-N	297.782	2.775	0	50	CFAA	
CC(C)OC1CC(N2C[C@H](c3cnn(C)c3)C(C)(C)C2)C1	565174071	SBKRKYJWONRDGS-UYSNPLJNSA-N	291.439	2.802	0	50	CFAA	
CC[C@@H](C(=O)N=c1cc(C(C)C)[nH][nH]1)c1c(C)noc1C	571529760	WQYHPGLHZVKVSE-LLVKDONJSA-N	290.367	2.692	0	50	CFAA	
Cc1ncsc1CCC(=O)N(C)Cc1ccco1	19853400	BEKXZOWWNRAUGF-UHFFFAOYSA-N	264.350	2.636	0	50	CFAA	
Cc1ccc(CN2CCC[C@H]2C(=O)O)cc1Cl	235879183	GLWYUECRIZKLGT-LBPRGKRZSA-N	253.729	2.697	0	50	CFAA	
C[C@@H](C1CCCCC1)N(C)C(=O)CCc1ccn(C)n1	351525968	VVVPYFPVKIQCNB-ZDUSSCGKSA-N	277.412	2.780	0	50	CFAA	
CCOC(=O)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1	21981488	ZEVFPIITLLXQFI-LLVKDONJSA-N	271.357	2.587	0	50	CFAA	in-vitro
Cc1nc(-c2ccncc2)ncc1[C@H](C)NCC1CC1	12198757	KIJDHRXAAAJDEQ-NSHDSACASA-N	268.364	2.908	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C)CCc2ccccc2)no1	13328513	GPLNKJISQPSLMZ-LLVKDONJSA-N	258.321	2.734	0	50	CFAA	
CCOC(=O)c1cc(-c2cccc(Cl)c2)[nH]n1	19045424	XOJUHLHQTCZSCT-UHFFFAOYSA-N	250.685	2.907	0	50	CFAA	
COc1ccccc1NC(=O)N(C)CCC1CCOCC1	152343544	UIVDOQDANDCOQW-UHFFFAOYSA-N	292.379	2.976	0	50	CFAA	
CN(C)Cc1cccc(-c2nccn2[C@@H]2CCCN(C)C2)c1	1857672642	VHUVZJNNZNTFBW-QGZVFWFLSA-N	298.434	2.878	0	50	CFAA	
CN1CCc2cc(-c3ccc4oc(O)nc4c3)cnc21	1875245627	IWTYSGOSSUMNMO-UHFFFAOYSA-N	267.288	2.588	0	50	CFAA	
CC1=C(C(=O)OC(C)(C)C)[C@H](c2cccs2)NC(=O)N1	459179	XFJYWEOFORLDSO-NSHDSACASA-N	294.376	2.718	0	50	CFAA	
CC[C@H](C)n1nc(C(=O)NC(C)(C)CC(=N)O)cc1C	330863488	QTBHPNKOKNBKHX-VIFPVBQESA-N	280.372	2.596	0	50	CFAA	
C[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)[C@@H]1CN	237417507	FEKWLICUHGASAC-RAEVTNRLSA-N	290.382	2.515	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N(CC(=O)O)C3CC3)cc2c1	237897518	SVRWLWNFUPGYOG-UHFFFAOYSA-N	298.342	2.541	0	50	CFAA	
O=C(Nc1ccc(F)nc1)[C@@H]1[C@H]2Cc3ccccc3[C@@H]21	860200768	FDZHODYOJPDHQI-AEGPPILISA-N	268.291	2.745	0	50	CFAA	
COc1cc(CN[C@H]2CCCC[C@H]2OC)cc(OC)c1	293443	LXSLVRZUGUBCSX-JKSUJKDBSA-N	279.380	2.751	0	50	CFAA	
CC1(C)CNCC[C@@H]1NC(=O)c1cc2ccccc2o1	261686625	HFWNBGJODSTIIH-AWEZNQCLSA-N	272.348	2.551	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NC[C@H](O)CC(F)(F)F	307946662	KUZSPRQCDYDUIP-KXUCPTDWSA-N	271.348	2.564	0	50	CFAA	
O=C(NC[C@@H](CC1CC1)C(=O)O)C1CCCCCCC1	405271372	UYDNFLHQSHLZGI-CQSZACIVSA-N	281.396	2.964	0	50	CFAA	
Cc1ccsc1C(=O)NCC1(O)CCC(F)(F)CC1	620330328	PUHJEUGFYQMRDU-UHFFFAOYSA-N	289.347	2.727	0	50	CFAA	
COCC1(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCC1	649357660	XLWXVVPMDUNNJH-UHFFFAOYSA-N	297.738	2.793	0	50	CFAA	
Cc1ccc([C@H](C)N(C)C(=O)C2CC(C(=O)O)C2)cc1	682697261	CMTMJYZRKDVGOL-XGNXJENSSA-N	275.348	2.625	0	50	CFAA	
CC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C	1062418	ALOKFFPSHUUZOQ-UHFFFAOYSA-N	286.379	2.518	0	50	CFAA	
COc1cccc(C=O)c1OCCN1CCC[C@H](C)C1	4870273	YQYKMDDGMPMRAN-ZDUSSCGKSA-N	277.364	2.618	0	50	CFAA	
CCOC(=O)c1cnn(C(=O)c2ccc(Cl)cc2)c1C	2325809663	VJEOJRPMFMBISZ-UHFFFAOYSA-N	292.722	2.710	0	50	CFAA	
Cc1nc2c([nH]1)[C@@H](NC(=O)/C=C/C1CCC1)CCC2	2325810232	DFANSJAMYPXFGY-XEHSLEBBSA-N	259.353	2.568	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](c2ccncc2)C2CC2)cn1	890920877	MPLRCZBUNSJHKZ-OAHLLOKOSA-N	267.332	2.666	0	50	CFAA	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccccc1	123964	UOXKDNFOZSSXEB-OAHLLOKOSA-N	298.342	2.592	0	50	CFAA	
c1ccc2c(c1)N1CCCN=C1N2CCN1CCCCC1	182866	QFLIQNMFQUWTBE-UHFFFAOYSA-N	284.407	2.559	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)[C@H]1COc2ccccc2O1	473121	AZJVVCUAKHRTHR-CQSZACIVSA-N	291.253	2.743	0	50	CFAA	
NC(=O)COc1cc(Cl)c(Cl)cc1Cl	1234073	AANWMCCSZHDTLF-UHFFFAOYSA-N	254.500	2.511	0	50	CFAA	
CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C(=O)O)[C@@H]1C(=O)O	4023365	YBNXSKCLVOXLPW-WHOHXGKFSA-N	252.310	2.566	0	50	CFAA	biogenic
Oc1cccc(CN2CCN(c3ccccc3F)CC2)c1	62183978	NAEPFXODRMQPLL-UHFFFAOYSA-N	286.350	2.854	0	50	CFAA	
c1ccc2c(CC[n+]3cccc(C4OCCO4)c3)c[nH]c2c1	4566048	OLVHMAFCCMSTIF-UHFFFAOYSA-N	295.362	2.744	0	50	CFAA	
CCCC(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1	4865918	IWZDCMFPFXGSJV-UHFFFAOYSA-N	295.814	2.830	0	50	CFAA	
O=C(O)c1cc(-c2ccco2)n(-c2ccccc2)n1	6732070	DYXLCKGZAKVTAF-UHFFFAOYSA-N	254.245	2.831	0	50	CFAA	
O=C1NC2(CCCCC2)N=C1c1ccc(Cl)cc1	6818734	MCJKYGYSKUJURQ-UHFFFAOYSA-N	262.740	2.919	0	50	CFAA	
COc1ccc(CNC(=O)c2cc(C(=O)C3CC3)c[nH]2)cc1	1404046	CTRXMCCBXJKMGI-UHFFFAOYSA-N	298.342	2.546	0	50	CFAA	
Cc1nc(NC(=O)[C@@H](C)N2CCC(C)CC2)sc1C	9224951	YZVYHNVVPFVMCZ-LLVKDONJSA-N	281.425	2.819	0	50	CFAA	
Cc1cc(C(=O)Nc2ncccc2C)c2c(C)noc2n1	24982544	JTBIKXOOCWJAGN-UHFFFAOYSA-N	282.303	2.795	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](c2nc(C)no2)C(C)C)cc1	112028948	YMFMPWRJGJRZFO-ZDUSSCGKSA-N	273.336	2.814	0	50	CFAA	
CC(C)Oc1cccc(OCCN2C[C@@H](C)O[C@H](C)C2)c1	20652976	VITBNTOTHBSZCC-HUUCEWRRSA-N	293.407	2.962	0	50	CFAA	
c1ccc2c(c1)CCC[C@]21C[C@@H]1CNCc1cncnc1	151404980	KALNASUXUJYUKF-SJLPKXTDSA-N	279.387	2.860	0	50	CFAA	
O=C1O[C@H](c2ccccc2)N=C1Cc1ccccc1	3957567	VTVHOEIHELWQBK-OAHLLOKOSA-N	251.285	2.926	0	50	CFAA	
CC(=O)c1oc2ccccc2c1NC(=O)c1cnsn1	154025002	LDUSLTZCBTVHFR-UHFFFAOYSA-N	287.300	2.739	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CNCCc1ccccc1	32131623	LUOYDVMGVUODNK-KRWDZBQOSA-N	285.387	2.567	0	50	CFAA	
C[C@@H](c1ccon1)N(C)C(=O)c1cc(F)c(F)cc1F	215002829	GLRPRCRQOHXQND-ZETCQYMHSA-N	284.237	2.925	0	50	CFAA	
Cc1c(C(=O)N2CCSCC2)n(C)c2c(C)cccc12	215038716	SODNXHQXPOWWQQ-UHFFFAOYSA-N	288.416	2.984	0	50	CFAA	
Cc1nc(C)c(C(=O)N[C@@H]2CCc3ccccc3C2)o1	72813922	BJPFGTZEPKITPQ-CQSZACIVSA-N	270.332	2.579	0	50	CFAA	
COc1cc(Nc2ncnc3[nH]ccc23)ccc1NC(C)=O	339130882	FXNLTNHCTGDXOP-UHFFFAOYSA-N	297.318	2.669	0	50	CFAA	
Cc1ccsc1-c1nccn1CCn1cccn1	71721383	IECHCTVSJPGLLP-UHFFFAOYSA-N	258.350	2.817	0	50	CFAA	
C1=C(CNc2ccn(Cc3ccccc3)n2)COCC1	127895261	FZFDPAIMOPHSSS-UHFFFAOYSA-N	269.348	2.690	0	50	CFAA	
CC(=O)N1CCC[C@@H]1c1nc(C)c(Br)s1	72343539	GWQARNCIVGROQL-MRVPVSSYSA-N	289.198	2.897	0	50	CFAA	
Cc1cc([C@H]2CCCN2C(=O)NCCC(C)C)no1	35511414	PEODSPJEZXKEET-CYBMUJFWSA-N	265.357	2.876	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)/C=C/c1cc2ccccc2o1	237406765	CMFHPHBJOJPAGZ-WQYAIIHGSA-N	284.359	2.784	0	50	CFAA	
CSc1ccccc1N(C)C(=O)[C@H]1CCCCO1	132337313	SZNFYHRPUVSIAY-GFCCVEGCSA-N	265.378	2.940	0	50	CFAA	
CC1(C)NC(=O)Nc2ccc(Br)cc21	211352646	GTANLAPCTZVVNI-UHFFFAOYSA-N	255.115	2.819	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(=O)C[C@H](c2ccccc2)C1	238180882	QFUPBQQHSZSANF-ZDUSSCGKSA-N	275.348	2.980	0	50	CFAA	
O=C(CCSc1ccc(F)cc1)N[C@H]1CC[C@H](O)CC1	245525041	VMIYMZBSVJXMEF-JOCQHMNTSA-N	297.395	2.728	0	50	CFAA	
CCOC[C@H]1CCCN1Cc1ccc(OC)c(COC)c1	216347748	SAEGMGKKSLABER-MRXNPFEDSA-N	293.407	2.843	0	50	CFAA	
C[C@H](Cn1cccn1)Nc1nccc(CCC(F)(F)F)n1	71776345	GGKVNGMQOXAWOG-SNVBAGLBSA-N	299.300	2.669	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCc2cnccc21	161684161	MTPBMNXWJKKZFR-SNVBAGLBSA-N	284.363	2.504	0	50	CFAA	
O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cn[nH]n1	149750906	VLKHZULPWIPTBL-UHFFFAOYSA-N	290.632	2.729	0	50	CFAA	
COC(=O)CCN(C)[C@H]1CCCC[C@@H]1Oc1ccccc1	96027323	NSPIHLJDVJDQKM-HOTGVXAUSA-N	291.391	2.872	0	50	CFAA	
Cc1nc(C(=O)N[C@@H]2[C@@H](C)CCC[C@H]2C)c(C)o1	293741306	PFLFWSGLCKDCME-GDGBQDQQSA-N	250.342	2.846	0	50	CFAA	
COc1ccc(N)c(N2CCC3(CCN(C)CC3)CC2)c1	575441072	SYKXEKOVZLBORC-UHFFFAOYSA-N	289.423	2.590	0	50	CFAA	
Cc1cc2nc(C(=O)N[C@@H](C)C3=CCCCC3)cc(C)n2n1	825292556	WIQXMUAVLNAQCP-ZDUSSCGKSA-N	298.390	2.965	0	50	CFAA	
Cc1nc(C)c(CC(=O)NCCCC[C@@H]2CCCO2)s1	827861845	UQVDAMKFWQJNBK-CYBMUJFWSA-N	296.436	2.768	0	50	CFAA	
CCc1nccn1CCCNC(=O)[C@@H]1CCc2ccccc21	670456696	PMVQGRFXXRNPEP-MRXNPFEDSA-N	297.402	2.682	0	50	CFAA	
O=C(NCc1cc(C2CC2)n[nH]1)c1ccc2ncsc2c1	584891563	ONDQUWDWCPEPLM-UHFFFAOYSA-N	298.371	2.827	0	50	CFAA	
Cc1cccc(OC2CN(C3CSCCSC3)C2)c1	670433743	BDFLPGGJHIZJJW-UHFFFAOYSA-N	295.473	2.907	0	50	CFAA	
CC1(c2noc(-c3ccc[n+]([O-])c3)n2)CCCCC1	1875306436	GCVGQFHSDMGXOF-UHFFFAOYSA-N	259.309	2.592	0	50	CFAA	
O=C(CCCc1cccnc1)Nc1ncc2ccccn12	1875359127	VJJYTAUOGRTSKQ-UHFFFAOYSA-N	280.331	2.691	0	50	CFAA	
CC(F)(F)CCn1c(Cc2ccc(F)cc2)noc1=O	1875316103	VGNQACQJVLSKJA-UHFFFAOYSA-N	286.253	2.612	0	50	CFAA	
COCc1nc2ccccc2c(C)c1C(=O)N1CCCC1	1875318014	AMTADXVFENFZMD-UHFFFAOYSA-N	284.359	2.926	0	50	CFAA	
CC(C)C[C@@H](c1nc(-c2ccncc2)no1)n1ccnc1	874435452	SVWCVPBEVRIMDQ-ZDUSSCGKSA-N	283.335	2.964	0	50	CFAA	
Fc1cnc(NC[C@H]2CCCC[C@@H]2N2CCCC2)cn1	952992501	GONSAQASKONWAB-OLZOCXBDSA-N	278.375	2.682	0	50	CFAA	
Cc1nc(C)c(C(=O)N(C)Cc2sccc2C)[nH]1	952980445	WTJVOMZTHJGKQB-UHFFFAOYSA-N	263.366	2.669	0	50	CFAA	
CNc1nc(C)cc(NCc2cc3cc(OC)ccc3[nH]2)n1	952865672	UWQJGQLPKZRXLP-UHFFFAOYSA-N	297.362	2.929	0	50	CFAA	
CO[C@H]1CC[C@H](C)N(c2cc(Cl)c3cnn(C)c3n2)C1	894940829	WSEQQKWEZOUYTP-UWVGGRQHSA-N	294.786	2.625	0	50	CFAA	
C=CC(=O)Nc1cc(C)cc(N2CCN(C(C)C)CC2)c1	1775998102	ZWDDRQPMEQCWDG-UHFFFAOYSA-N	287.407	2.650	0	50	CFAA	
CCOP(=O)(CC(=O)N(C)Cc1ccccc1)OCC	1776004306	ORGUAQMSWKIJDD-UHFFFAOYSA-N	299.307	2.911	0	50	CFAA	
COC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@@H]1CCCO1	1361949230	UZYIVGFDOAPUHA-NSHDSACASA-N	297.738	2.553	0	50	CFAA	
Cc1ccc2ncc(CNc3ccc(F)cn3)n2c1	170592330	IWFKSKQTBVADOF-UHFFFAOYSA-N	256.284	2.789	0	50	CFAA	
CC(C)=CC(=O)N[C@@H](CC(=O)O)c1ccccc1C	170592136	FQOZPLJIFXBCIY-ZDUSSCGKSA-N	261.321	2.593	0	50	CFAA	
CCN1C[C@H](C(=O)N2CCC[C@H](C(C)(C)C)CC2)CC1=O	170629048	ZFMBPWVHCPMGTM-KGLIPLIRSA-N	294.439	2.530	0	50	CFAA	
N[C@H](CC(=O)N1CCC[C@@H]1CCc1ccccc1)C1CC1	225575098	KVNPBOJRHIVWSH-IAGOWNOFSA-N	286.419	2.738	0	50	CFAA	
CNC(=O)[C@H]1CCCN(CCCC2CCCCC2)C1	225638808	SALUMISWDIVABF-HNNXBMFYSA-N	266.429	2.805	0	50	CFAA	
Cc1cnc(N2CCC([C@@](C)(O)C(F)(F)F)CC2)s1	559625931	ZWFDJLKAEDGSJL-LLVKDONJSA-N	294.342	2.981	0	50	CFAA	
C[C@H](NCc1ccc2c(c1)OC(F)(F)O2)c1nccn1C	647316697	AWOGHJOGMIDAKO-VIFPVBQESA-N	295.289	2.592	0	50	CFAA	
Cc1c[nH]cc1C(=O)NCCCSc1ccccn1	575173332	KSKOALDOYMPIKG-UHFFFAOYSA-N	275.377	2.630	0	50	CFAA	
CSC(C)(C)CCNCc1nncn1-c1ccccc1	585117397	AFBXBLNNFNGOOA-UHFFFAOYSA-N	290.436	2.889	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](Sc2ncc[nH]2)C1	585118796	CHHRQSGCSZUQBY-SECBINFHSA-N	269.370	2.511	0	50	CFAA	
CCNc1nc(C)c(C(=O)N[C@H]2C=CCCC2)s1	1332393670	NXTPASUZYPACEQ-JTQLQIEISA-N	265.382	2.722	0	50	CFAA	
OC[C@@H]1CCCCCN1Cc1ccnc2ccccc12	97679962	XMYCFVPMJOFPEC-HNNXBMFYSA-N	270.376	2.972	0	50	CFAA	
COc1ccc(-c2nn(C)c(Cl)c2C=O)cc1	332234	SALUMYDSTLTGDT-UHFFFAOYSA-N	250.685	2.562	0	50	CFAA	
COc1ccc2c(c1OC)C(C)=N[C@@H](CC(C)C)C(=O)N2	1615057661	GIGJXQSKOUMTEY-LBPRGKRZSA-N	290.363	2.880	0	50	CFAA	
O=C(Nc1ccncc1)c1cnc2ccc(F)cc2c1O	13689301	DSYHDJVOWWXIIB-UHFFFAOYSA-N	283.262	2.727	0	50	CFAA	
Oc1ccc(SCCCCN2CCOCC2)cc1	19286318	YHKNLUTUXZDOQI-UHFFFAOYSA-N	267.394	2.597	0	50	CFAA	in-vitro
Cc1c(CNC(=O)N(C)[C@@H](C)c2cccs2)cnn1C	122007890	QDUZXBSPIJXDEU-NSHDSACASA-N	292.408	2.693	0	50	CFAA	
Cc1nc2cc(-c3ncnc4[nH]ncc34)ccc2s1	1875250637	SZECSQXFLSSYEB-UHFFFAOYSA-N	267.317	2.938	0	50	CFAA	
CCN(CCC(=O)O)C(=O)[C@H]1C[C@H]1c1ccccc1Cl	237053185	PONXKGFQWACWEW-RYUDHWBXSA-N	295.766	2.767	0	50	CFAA	
O=C(N[C@@H](c1nccs1)C(F)(F)F)c1ccoc1	356926805	UWSMYQFKQCMORM-ZETCQYMHSA-N	276.239	2.770	0	50	CFAA	
Cc1ccnc(NCc2cnc3ccccc3c2)n1	95361678	NCDHZWZEWWHKKW-UHFFFAOYSA-N	250.305	2.945	0	50	CFAA	
C[C@@H]1CN(Cc2coc3ccccc23)C[C@@]1(C)C(=O)O	710318631	NRYJCCCFOVNABH-BDJLRTHQSA-N	273.332	2.975	0	50	CFAA	
CN(CCc1cnn(C)c1)Cc1cccc2ncsc12	2100540529	KUVVHTYENUXCAB-UHFFFAOYSA-N	286.404	2.704	0	50	CFAA	
Cc1nc2ccnn2c(-c2ccc3c(c2)CN(C)C3=O)c1C	2100547345	GWSQBNAFGYQUDL-UHFFFAOYSA-N	292.342	2.599	0	50	CFAA	
Cc1cc(NCc2ccnc3[nH]ccc23)ccc1C(N)=O	2325748161	VQSRVWWXYJFLHH-UHFFFAOYSA-N	280.331	2.582	0	50	CFAA	
COc1cccc(C(=O)OCCN(C)Cc2ccccc2)c1	174333	AOLAVHDFZONPRH-UHFFFAOYSA-N	299.370	2.984	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1	284259	WFKSWLOBWYMBJK-GFCCVEGCSA-N	261.346	2.726	0	50	CFAA	
Cn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3	314349	PFSZMGIUBHSQKS-UHFFFAOYSA-N	252.364	2.536	0	50	CFAA	
Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(C)c1	375530	YRVPVQKQPPNKPF-UHFFFAOYSA-N	284.359	2.702	0	50	CFAA	
COc1ccc(O[C@@H](C)C(=O)N2CCC(C)CC2)cc1	514341	KJNBRWCWLGTUOI-ZDUSSCGKSA-N	277.364	2.721	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2ccncc2)cc1	780045	DLHRYBIMJOYTAY-UHFFFAOYSA-N	256.305	2.662	0	50	CFAA	
CCCCOc1ccc([C@](C)(CC(=O)O)C(=O)O)cc1	2285945	XNLDKXLVDNEQAG-HNNXBMFYSA-N	280.320	2.683	0	50	CFAA	
CCOc1cc(CNCCCO)ccc1OC1CCCC1	2883114	NEVOWKLXECAGAI-UHFFFAOYSA-N	293.407	2.879	0	50	CFAA	
C[C@@H](c1cccc(-c2cncc(N)n2)c1)N1CCCC1	2356156487	DOKXYVFLVOZGEU-LBPRGKRZSA-N	268.364	2.883	0	50	CFAA	
Cc1cccc(-c2noc(CNC(=O)c3ccoc3C)n2)c1	6697126	SKTKZBMFWPBGBC-UHFFFAOYSA-N	297.314	2.876	0	50	CFAA	
Cc1ccccc1NC(=O)Cn1cnc2ccccc21	6702089	HQMGWMLRZAEFJX-UHFFFAOYSA-N	265.316	2.983	0	50	CFAA	
O=C(NCCN1CCCCC1)Nc1ccccc1Cl	6726559	ZCVNOHDLFBBURJ-UHFFFAOYSA-N	281.787	2.947	0	50	CFAA	
CN(C(=O)c1cc(Cl)sc1Cl)C1CCNCC1	226206806	DAAUAMKYUMSQFN-UHFFFAOYSA-N	293.219	2.879	0	50	CFAA	
CCn1cc(CN2CCO[C@H](CCc3ccccc3)C2)cn1	20996936	PHZWOJDZZGLVDS-GOSISDBHSA-N	299.418	2.737	0	50	CFAA	
CC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)C(C)(C)C	9461405	VGALLQKDRWLQFJ-UHFFFAOYSA-N	286.375	2.984	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]([C@@H](C)N)C1	247440286	WRMIKHABLSAKSM-JHNDHUHGSA-N	286.419	2.684	0	50	CFAA	
COCCN(C/C=C/c1ccccc1)C[C@@H]1CCOC1	55196852	SBAOKCFKUQVXAX-JZLODUJNSA-N	275.392	2.685	0	50	CFAA	
O=C(c1cccnn1)N(Cc1cccc(Cl)c1)C1CC1	67834311	JEVILIKKWKTBKJ-UHFFFAOYSA-N	287.750	2.935	0	50	CFAA	
C[C@@H](CC(C)(C)O)NCCOc1ccccc1Cl	65490515	YGMPGGKYTQEOLY-NSHDSACASA-N	271.788	2.858	0	50	CFAA	
CC1(C)CC(C(=O)NC2CCN(CC(F)(F)F)CC2)C1	351638797	AKGBWPMWGVKKJC-UHFFFAOYSA-N	292.345	2.566	0	50	CFAA	
C[C@@H](c1nc([C@@H]2CCOC2)no1)c1cccs1	120115667	PBHNZUWOSJKPGY-RKDXNWHRSA-N	250.323	2.787	0	50	CFAA	
Cc1nc2c(c(NC[C@@H](C)c3ccccc3)n1)CCNC2	67447298	RLZBQIFLYYPESY-GFCCVEGCSA-N	282.391	2.646	0	50	CFAA	
COCc1ccc(SCc2ccc(OC)nn2)cc1	252510947	ZSFVXHXWJMRSMO-UHFFFAOYSA-N	276.361	2.924	0	50	CFAA	
CN(C)[C@@H]1CCN(Cc2ccc(CCC(C)(C)O)cc2)C1	72448182	YZPKZQDEVQNUJZ-QGZVFWFLSA-N	290.451	2.526	0	50	CFAA	
CN(C)[C@H](CNc1ncnc2sccc12)c1ccccn1	32593244	DSXAZVZPTXUHQX-CYBMUJFWSA-N	299.403	2.801	0	50	CFAA	
CN1CCC(CC(=O)N2CCc3c(F)cc(F)cc32)CC1	362559771	LCKJSTLDSHYMIZ-UHFFFAOYSA-N	294.345	2.586	0	50	CFAA	
C[C@H]1CC(CCN2CCC[C@H]2C(=O)O)C[C@H](C)C1	237681532	WLTMLKTWOUDLGH-BZPMIXESSA-N	253.386	2.998	0	50	CFAA	
O=C(NCc1csc2c1CCCC2)[C@H]1CCCCO1	216115534	NKGAAQSKSSFFJF-CYBMUJFWSA-N	279.405	2.812	0	50	CFAA	
CCC(=O)N1CCCC[C@@H]1C(=O)N1CC2(CCCCC2)C1	334476277	OPHBUZNGSOKBRU-CQSZACIVSA-N	292.423	2.570	0	50	CFAA	
CC(=O)c1ccccc1C(=O)NCc1cccc2c1OCO2	174202730	YTMXAFWWRMFUBK-UHFFFAOYSA-N	297.310	2.548	0	50	CFAA	
CNc1nccnc1-c1cc2ccccc2nc1OC	215966707	ZLBOLEPRGUKRHZ-UHFFFAOYSA-N	266.304	2.742	0	50	CFAA	
C[C@@H](O)C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1	72463688	JEWNSFTYVYJPIX-CYBMUJFWSA-N	285.343	2.818	0	50	CFAA	
CN(C)c1nc(CN[C@@H]2CCC[C@H]3C[C@]32C)cs1	606443089	YMXTXDJTEUSCOZ-ZKYQVNSYSA-N	265.426	2.877	0	50	CFAA	
Cc1nc(C)n([C@H]2CCCN(C(=O)/C=C/C(C)(C)C)C2)n1	374233953	DNVSSDZCULMWPI-VFNNOXKTSA-N	290.411	2.661	0	50	CFAA	
COc1ccc(-c2nccn2Cc2ccon2)c(OC)c1	71752538	YMFKZERPFKADHX-UHFFFAOYSA-N	285.303	2.604	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2sccc2C(C)C)C1	133159032	AMLAGWCHUXOAPJ-NSHDSACASA-N	266.410	2.696	0	50	CFAA	
COC(=O)c1cnoc1-c1ccc(Br)cc1	328579088	OHHVNEBHRWAGAO-UHFFFAOYSA-N	282.093	2.891	0	50	CFAA	
CCO[C@H](C)CN(C)Cc1ccc(-c2cc[nH]n2)o1	220301117	DPEFLRSZANNBAW-LLVKDONJSA-N	263.341	2.527	0	50	CFAA	
Cc1nc2c(s1)CN(C(=O)OC(C)(C)C)CC2	40448499	QVQBYKJLPJRHFL-UHFFFAOYSA-N	254.355	2.745	0	50	CFAA	
Cc1nc2ccc(C(=O)N3CCCC[C@H](N)C3)cc2s1	82116300	KXTSMEHKMCSVEQ-LBPRGKRZSA-N	289.404	2.558	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)C1	178261500	NDGAWKGETZOJRD-KRWDZBQOSA-N	298.342	2.619	0	50	CFAA	
CCCc1cc(C(=O)N(CC)Cc2ccc(C)o2)n(C)n1	82108743	LPCXVUXQUGVPPS-UHFFFAOYSA-N	289.379	2.936	0	50	CFAA	
C[C@@H](C(=O)NCCCCc1ccccc1)n1cccn1	426386847	DIKHIGNMSYUJGH-AWEZNQCLSA-N	271.364	2.583	0	50	CFAA	
CN(C[C@@H]1CCCCO1)c1nccc(-c2ccccn2)n1	96151021	YBNDHVLLRDZEPC-ZDUSSCGKSA-N	284.363	2.544	0	50	CFAA	
COc1ncccc1CN1C[C@H](Cc2ccccc2)CC1=O	95529409	SFXGXBRTUAATMO-OAHLLOKOSA-N	296.370	2.681	0	50	CFAA	
O=C(CC1CCC1)N1CCC[C@](CO)(CC2CC2)C1	91441078	BLWLVPWXSRAYEX-INIZCTEOSA-N	265.397	2.578	0	50	CFAA	
C[C@H](c1ccncn1)N(C)Cc1noc(C2CCCC2)n1	244734991	NRCGCECEFACNCY-LLVKDONJSA-N	287.367	2.710	0	50	CFAA	
O=C(NCCc1ncc[nH]1)C1(c2ccccc2)CCCCC1	534634318	WLHCBVWSCNEUHJ-UHFFFAOYSA-N	297.402	2.971	0	50	CFAA	
CCCCOCC(=O)N[C@H](C)c1nc(C)sc1C	299772430	XKWCTAWLZAVSJQ-SECBINFHSA-N	270.398	2.754	0	50	CFAA	
COc1ccc2c(c1)CCN(Cc1cccc3nonc13)C2	670449800	QOUJEJLFBBXCAC-UHFFFAOYSA-N	295.342	2.790	0	50	CFAA	
Cc1cc2c(c(-c3cnccc3C)c1)CCNC2=O	871887795	AZPBAOUDXLODDY-UHFFFAOYSA-N	252.317	2.651	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)N(C)C(C)C)nc1C	1875347542	PCQHSJJUJCLOLN-UHFFFAOYSA-N	285.369	2.500	0	50	CFAA	
N[C@H]1CCCc2cc(-c3nc(Cc4ccno4)no3)ccc21	1875290877	GOAHURLGTQPMSF-AWEZNQCLSA-N	296.330	2.652	0	50	CFAA	
N[C@@H](N=O)c1cccc(-c2nc3ccccc3[nH]2)c1	957950695	LRQYEWKDNRJWHI-ZDUSSCGKSA-N	252.277	2.954	0	50	CFAA	
CCCOc1cccc(CNC(=O)c2cnc(C)nc2)c1	952870221	YHARZNHKGGGALR-UHFFFAOYSA-N	285.347	2.504	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@H]1CCC2(CCC2)C1=O	1536222096	YFQFBZNKAAXHAY-SNVBAGLBSA-N	253.342	2.661	0	50	CFAA	
c1ccc(-c2nnc(N[C@@H]3CCCOCC3)s2)nc1	185968178	NZSFKCXWCCKBKX-SNVBAGLBSA-N	276.365	2.581	0	50	CFAA	
Cc1cc(C)cc(C[C@H](C)NC(=O)C2(O)CCCC2)c1	170005818	DMCRNKMVVYXOIX-AWEZNQCLSA-N	275.392	2.656	0	50	CFAA	
COc1nccc(NC(=O)N2C[C@H](C)[C@H]2c2ccccc2)n1	278621083	NIHVOKAKGVRMKR-FZMZJTMJSA-N	298.346	2.710	0	50	CFAA	
Cc1ncc(CN(C)C(=O)Nc2ccn(C(C)C)n2)s1	280409345	CDNFZFDZECNIRL-UHFFFAOYSA-N	293.396	2.893	0	50	CFAA	
Cc1ccc(-c2nnc([C@H]3CNCC34CCOCC4)o2)cc1	582469077	SOSPQGQODNFIQF-CQSZACIVSA-N	299.374	2.529	0	50	CFAA	
COC(=O)[C@H](c1cccc(O)c1)N(C)Cc1ccoc1C	585117342	YZVSPWVCCRAKSE-HNNXBMFYSA-N	289.331	2.640	0	50	CFAA	
Fc1c[nH]ccc1=N[C@@H](Cn1cccn1)c1ccccc1	1529099694	DYQMRGCKJKOVLS-INIZCTEOSA-N	282.322	2.693	0	50	CFAA	
CCN(CCCCO)[C@@H](C)Cc1ccc(OC)cc1	2019203	ZGZAPRVKIAFOPL-AWEZNQCLSA-N	265.397	2.721	0	50	CFAA	in-vitro
Cc1cc(N2C[C@@H](O)[C@H](F)C2)nc2cc(Cl)ccc12	1704337361	RGDIIBYESZBOAI-DGCLKSJQSA-N	280.730	2.716	0	50	CFAA	
C[C@@H](C(=O)O)N1CCC(c2ccc(Cl)cc2)CC1	140993489	RRBYRSAHAYHZHB-JTQLQIEISA-N	267.756	2.993	0	50	CFAA	
CCn1ccc(-c2nnc3n2-c2ccccc2SC3)n1	1775982049	GSQCQEAGHVTNTD-UHFFFAOYSA-N	283.360	2.756	0	50	CFAA	
CCCSc1nc(O)c(CC)c(=O)n1[C@H](C)CC	15919726	BKSVBBOOWFNSIG-SECBINFHSA-N	270.398	2.984	0	50	CFAA	
COc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1C	16661376	PMBOIAMIAOIBIN-VXGBXAGGSA-N	297.420	2.670	0	50	CFAA	
c1ccc(CN2CCN(Cc3ccco3)CC2)cc1	19536897	RLTZCWBBHBVFFB-UHFFFAOYSA-N	256.349	2.597	0	50	CFAA	
Fc1ccc(C[C@@H]2CN(Cc3ccccn3)CCO2)cc1	19595213	BUKLAJQYIKETKR-QGZVFWFLSA-N	286.350	2.664	0	50	CFAA	
O=c1c2c3c(nn2ccn1Cc1cccc(F)c1)CCCC3	169759942	CYGOWESUNCXLCU-UHFFFAOYSA-N	297.333	2.562	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1ccc2c[nH]nc2n1	1857682746	ZTSZFKKKPSIACT-LBPRGKRZSA-N	270.336	2.529	0	50	CFAA	
CCc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100320450	ZBGIPRHVCXCOFL-VIRABCJISA-N	285.343	2.710	0	50	CFAA	
CN(Cc1cccn1C)C(=O)c1ccncc1C(F)(F)F	328589439	ZLDDPPKYXRVUPC-UHFFFAOYSA-N	297.280	2.711	0	50	CFAA	
Cc1nn(C)cc1[C@@H]1CCCN1Cc1cccc(C(=O)O)c1	643434844	RZFTXCRXVHAGBR-INIZCTEOSA-N	299.374	2.764	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CC[C@@H](CCCO)C1	457139725	JACZGLHMYTUOQG-CQSZACIVSA-N	298.386	2.778	0	50	CFAA	
CN(C)C[C@@H](NC(=O)c1ccoc1)c1ccc(Cl)cc1	253393155	VJWQWLJQQHRUSW-CQSZACIVSA-N	292.766	2.966	0	50	CFAA	
Cc1ccc([C@@H]2CCC[C@@H]2N(C)S(C)(=O)=O)cc1	253426311	DUASWZZTEDIHOH-KBPBESRZSA-N	267.394	2.523	0	50	CFAA	
C[C@@H](N[C@H]1CCc2c[nH]nc2C1)c1ccc2c(c1)CCCO2	850440679	BLLXXVNRJKFPQZ-WBMJQRKESA-N	297.402	2.943	0	50	CFAA	
CCc1cnn([C@](C)(CCCC(F)(F)F)C(=O)O)c1	1776006976	DEGHXJMZJBQYGM-LLVKDONJSA-N	278.274	2.978	0	50	CFAA	
COc1cc(CN[C@@H]2CCCC[C@@H]2OC)cc(OC)c1	293449	LXSLVRZUGUBCSX-CVEARBPZSA-N	279.380	2.751	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1Cc1ncc(-c2ccccc2)o1	225216346	GQADUXGIWFGHJK-QWHCGFSZSA-N	272.348	2.951	0	50	CFAA	
CCN(CC)CC1CCN(Cc2nc(C)oc2C)CC1	659843330	RAFDTOSXNQAPLI-UHFFFAOYSA-N	279.428	2.845	0	50	CFAA	
O=C(O)c1sccc1CN1CC[C@H](C2CCOCC2)C1	566361582	IUESWNFQEWMRGK-LBPRGKRZSA-N	295.404	2.695	0	50	CFAA	
Nc1cc(Cl)cc(F)c1I	575722509	NKOBMARTAZKRPP-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	
Cc1cnc(Cl)cc1NC(=O)N=c1ccn(C(C)C)[nH]1	2325781992	LFQPEOTXAFGYNT-UHFFFAOYSA-N	293.758	2.887	0	50	CFAA	
CC(C)(C)c1ccc(NC(=O)N2CCOCC2)cc1	101801	PFPGMJNLRQBFSW-UHFFFAOYSA-N	262.353	2.848	0	50	CFAA	
CCOc1ccc(C(=O)N2CCSC2=S)cc1	201464	QJWNLNJCCBRMTD-UHFFFAOYSA-N	267.375	2.559	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccc2oc(=O)ccc2c1	297868	RMFLQWOOXWJHJW-UHFFFAOYSA-N	279.295	2.974	0	50	CFAA	
CCN(CC)CCCn1cnc2c(=O)oc3ccccc3c21	377012	IORZUEVBIOJPKT-UHFFFAOYSA-N	299.374	2.875	0	50	CFAA	
O=c1[nH]c(SCc2ccccc2F)nc2c1CCC2	934693	VFOCQKRODGMKJW-UHFFFAOYSA-N	276.336	2.690	0	50	CFAA	
Cc1occc1C(=O)Nc1nnc(-c2ccncc2)s1	1054258	XCTQELBEMMZUKR-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	
CCCn1nccc1Nc1ccnc2c1ccn2C	2356147061	GHUMXCRKTVOZEM-UHFFFAOYSA-N	255.325	2.923	0	50	CFAA	
O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)O	2949744	ZQZWZICEYIOQMW-BQYQJAHWSA-N	257.245	2.630	0	50	CFAA	
O=C(NCc1cccnc1)c1cc2ccccc2o1	4562488	HFHXMAFKJASAFG-UHFFFAOYSA-N	252.273	2.758	0	50	CFAA	
Cc1cc(C)c(OCC(=O)NC2=NCCS2)c(Cl)c1	4968321	RGEZKFTWHKMWAX-UHFFFAOYSA-N	298.795	2.555	0	50	CFAA	
COc1ccccc1[C@@H](C)Nc1ncnc2c(C)n[nH]c12	225815928	LXLKZPFITBGZKU-SECBINFHSA-N	283.335	2.843	0	50	CFAA	
COc1cccc(OC)c1C(=O)NCc1cccc(C)c1	10447525	MSDIHEDTISEVQP-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	
CCCCNC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1	8264316	MPDQJXFWAQRMCZ-AWEZNQCLSA-N	288.391	2.573	0	50	CFAA	
Cc1nsc(NC(=O)N[C@@H](C)c2ccc(F)cc2)n1	55053869	ZHTLJVVCILOABW-ZETCQYMHSA-N	280.328	2.868	0	50	CFAA	
CCCc1cc(C(=O)NCCc2c[nH]c3ccccc23)[nH]n1	29571203	ONUKBTDOYNYMGM-UHFFFAOYSA-N	296.374	2.816	0	50	CFAA	
C[C@]1(c2ccccc2)CC[C@H](C(=O)O)[C@H](C(=O)O)C1	9592100	KCSPTEJMOZSQKU-ZOWXZIJZSA-N	262.305	2.530	0	50	CFAA	
CN1C(=O)C(C)(C)c2ccc(Br)cc21	107254572	SALXSOUNYQHQGF-UHFFFAOYSA-N	254.127	2.703	0	50	CFAA	in-vitro
Cc1noc(C)c1CN(C)CCc1ccccc1C(=O)O	228513030	IUOMFOMHVBWXHC-UHFFFAOYSA-N	288.347	2.664	0	50	CFAA	
Cc1cc(NCC(C)(C)CN(C)C)nc(-c2cccnc2)n1	65395530	USPAPVLAVQBKNB-UHFFFAOYSA-N	299.422	2.847	0	50	CFAA	
CCc1csc([C@@H]2CCCN([C@H](CC)C(=O)O)C2)n1	241316807	LVASGRDJLHDXHF-ZYHUDNBSSA-N	282.409	2.748	0	50	CFAA	
CO[C@@H](C)CS(=O)(=O)N(C)[C@H](c1ccccc1)C(C)C	230256615	LEUCQSFXCFFORY-ZFWWWQNUSA-N	299.436	2.680	0	50	CFAA	
CC(=O)Nc1ccccc1-c1nc(-c2ccccn2)no1	22462775	FBQAZWKIYFMAHK-UHFFFAOYSA-N	280.287	2.757	0	50	CFAA	
Cc1c(F)cc(I)cc1F	66318964	VTEIBFNEDCDZBL-UHFFFAOYSA-N	254.017	2.878	0	50	CFAA	
COc1cccc(C2(F)CCN(C(=O)N(C)C)CC2)c1	328586690	ZVRTXYZGWYDXSN-UHFFFAOYSA-N	280.343	2.637	0	50	CFAA	
CN(Cc1noc(C2CCCCC2)n1)[C@H]1CCCNCC1	328602177	ARIPLTGJRIODSZ-AWEZNQCLSA-N	292.427	2.691	0	50	CFAA	
CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	38227332	KZBMEQVWSYFMNC-ZDUSSCGKSA-N	279.336	2.501	0	50	CFAA	
COc1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1OC	1432991	SHUOKCBLSKVCNR-UHFFFAOYSA-N	289.335	2.734	0	50	CFAA	biogenic,in-vitro
CCN1CCC[C@@H](CN2CCc3[nH]nc(C(C)C)c3C2)C1	215564488	PGKFBXWBVZKJJJ-CQSZACIVSA-N	290.455	2.623	0	50	CFAA	
CC1(C)[C@@H](OCc2ccccc2)[C@@H]2C=CC(=O)O[C@@H]21	71786838	ZFGOCAHJOAUTBF-QEJZJMRPSA-N	258.317	2.709	0	50	CFAA	
Cc1cccc(C2CC(NCCn3cnnc3C3CC3)C2)c1	154308788	JSPPPRZTLHXAAG-UHFFFAOYSA-N	296.418	3.000	0	50	CFAA	
COC(=O)C=C1CCN(C(=O)OCc2ccccc2)CC1	71864135	JHEUNVXKCKSWBI-UHFFFAOYSA-N	289.331	2.518	0	50	CFAA	
CC(=O)c1ccc(C(=O)Nc2cc(CCC(C)C)[nH]n2)[nH]1	451100296	RWHJNFRRSDHDKJ-UHFFFAOYSA-N	288.351	2.781	0	50	CFAA	
Cn1cnc(C(=O)Nc2ccc(F)c(C3CC3)c2)c1	336048053	HTZHRPXEAFZMBG-UHFFFAOYSA-N	259.284	2.689	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccccc2OC2CC2)CC(C)(C)O1	287116408	FTPIVEUPESRKBV-GFCCVEGCSA-N	289.375	2.867	0	50	CFAA	
CSCCCNc1nc(C(C)C)nc2c1cnn2C	72144593	JLKMECFTLINOQV-UHFFFAOYSA-N	279.413	2.652	0	50	CFAA	
Nc1cccc(-c2ccc(C(=O)N3CCCC3)cc2)n1	32592972	CGMGXHADBHNVBO-UHFFFAOYSA-N	267.332	2.567	0	50	CFAA	
COc1ccccc1[C@@H]1CCCN1C(=O)c1ncc(C)[nH]1	215239683	GQAFZCYVNKSXBH-ZDUSSCGKSA-N	285.347	2.704	0	50	CFAA	
CCNC(=O)c1ccccc1-c1cc(N)nc2[nH]ccc12	72143417	IDTOWJWNVPWSPK-UHFFFAOYSA-N	280.331	2.562	0	50	CFAA	
C[C@H](O)CN(Cc1ccc(C(=O)O)cc1)C1CCCCC1	263564334	DWEMDZYTQAAHOD-ZDUSSCGKSA-N	291.391	2.900	0	50	CFAA	
CCCC[C@H](NC(=O)CSC)c1cccnc1	220112286	WBWZFEAKLBTLEP-LBPRGKRZSA-N	252.383	2.792	0	50	CFAA	
C[C@@H](c1ccccn1)N(C)C(=O)c1cc(C(F)F)[nH]n1	426716803	BRNPHAXXZISJLQ-QMMMGPOBSA-N	280.278	2.576	0	50	CFAA	
CCn1nccc1-c1cc2[nH]c(=N)sc2cc1C	426404386	SUCVWGJOBZVONW-UHFFFAOYSA-N	258.350	2.901	0	50	CFAA	
CC(=O)O[C@@H]1[C@H]2CC[C@H]1[C@H](N1CCCCC1)CC2	239235453	WAAWXHBKTWLHRM-BYNSBNAKSA-N	251.370	2.593	0	50	CFAA	biogenic
CC(C)[C@H](O)CN1CCC(c2ccsc2)CC1	293057515	YNUFXSFGDKXYIF-CQSZACIVSA-N	253.411	2.944	0	50	CFAA	
O=C(O)[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2c2ccccc2)C1	97402387	KEDPJXVQIVWRPY-RRFJBIMHSA-N	287.359	2.851	0	50	CFAA	
COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1OC2	97756750	ORGDNZWXZYXLJX-UHFFFAOYSA-N	282.295	2.526	0	50	CFAA	
CCCc1ncc(CN2CCC[C@](CO)(CCC)C2)cn1	91713789	QSHRDVMQNLCSFP-QGZVFWFLSA-N	291.439	2.804	0	50	CFAA	
Cc1nnc(CNC2(c3ccc(F)cc3F)CCC2)o1	179989818	FYKFRVAXTHQVNM-UHFFFAOYSA-N	279.290	2.825	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1ccccn1)C2	95529913	UDGPUKIUXVSABL-LBPRGKRZSA-N	255.317	2.884	0	50	CFAA	
CC(C)N1CCC(C(=O)N(C)[C@@H](C)c2cncs2)CC1	95518492	NEHTTWUFBKDTOQ-LBPRGKRZSA-N	295.452	2.783	0	50	CFAA	
CC1(C)[C@H](NC(=O)c2cccc3cc[nH]c23)[C@@H]2CCO[C@H]21	245338994	PVLHDHVQPJBLDG-NWANDNLSSA-N	284.359	2.711	0	50	CFAA	
CN(CCCc1cccnc1)C[C@@H]1Cc2ccccc2O1	252481473	CMUPOZKKLXZCIF-KRWDZBQOSA-N	282.387	2.950	0	50	CFAA	
COc1ccc2[nH]c(C(=O)Nc3n[nH]c(C(C)C)n3)cc2c1	253395489	ALNAUYWDCCHUMA-UHFFFAOYSA-N	299.334	2.670	0	50	CFAA	
OC[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1	628117144	UWDWTVAYXYUMNR-ZDUSSCGKSA-N	287.325	2.952	0	50	CFAA	
COc1cc(Br)cc(C(=O)O)c1Cl	206066784	FDCMDUOAPPRKAB-UHFFFAOYSA-N	265.490	2.809	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2Cc3c(C)cccc3O2)cnc1C	1875270314	CGLGXPSYVMMBOT-MRXNPFEDSA-N	282.343	2.949	0	50	CFAA	
CC(C)(C)c1nc(COc2ccc(C(N)=O)cc2F)co1	1875280900	FRWUBVCKLUFLEC-UHFFFAOYSA-N	292.310	2.789	0	50	CFAA	
CCCn1cncc1CN[C@H]1CN(C)Cc2ccccc21	1364624064	YNAMRUHBQBZNJP-KRWDZBQOSA-N	284.407	2.569	0	50	CFAA	
c1ccc2cc3[nH]c(CN4CCOCC4)nc3cc2c1	19399646	ZRSGUNKXJWMIDQ-UHFFFAOYSA-N	267.332	2.548	0	50	CFAA	
C[C@H]1CC[C@@H](N2CCN(Cc3ccccc3)CC2)C1	19608775	NCKWDNWFEUMYFJ-DOTOQJQBSA-N	258.409	2.993	0	50	CFAA	
Cc1ccsc1CNC[C@@H]1CCO[C@H]1c1ccnn1C	275723391	ZFEMDONMHVHNRC-SWLSCSKDSA-N	291.420	2.657	0	50	CFAA	
C[C@H](O)[C@@](C)(CNc1cnccn1)Cc1ccccc1	276729366	LDYDEVTZBAWVPQ-XJKSGUPXSA-N	271.364	2.518	0	50	CFAA	
COC(=O)c1cc(C(F)(F)F)ncc1Br	85224841	AQNNNSGGBWAUQD-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	in-vitro
CCB(CC)OC(=O)[C@H](N)Cc1c[nH]c2ccccc12	169873143	GFVVCEZJYBNACY-CYBMUJFWSA-N	272.157	2.612	0	50	CFAA	
O=C(Nc1ccc(O)cc1)Nc1ccc(-n2ccnn2)cc1	170604258	OAOUMINWMNTELO-UHFFFAOYSA-N	295.302	2.617	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ncccc1C(=O)OC(C)(C)C	585089372	HXQCSGKMYGLCCQ-SNVBAGLBSA-N	278.352	2.565	0	50	CFAA	
c1ccc(-n2cnnc2CNC[C@@H]2CC[C@H]3C[C@H]3C2)cc1	585117824	YFYMOCCZERNGIX-QLFBSQMISA-N	282.391	2.793	0	50	CFAA	
CCOc1ccc(NC(=O)c2cnc(C)nc2C)c(F)c1	412917995	YBUMTMKSPRGKQI-UHFFFAOYSA-N	289.310	2.884	0	50	CFAA	
Cc1nn(C[C@@H](O)COc2ccccc2Cl)c(C)c1C	191388903	HMSFMSMRRJOQRW-CYBMUJFWSA-N	294.782	2.902	0	50	CFAA	
CCC[C@]1(COC)CCCN1C(=O)c1cc(C(C)=O)c[nH]1	192726335	DGLSYHAXVOBWKJ-MRXNPFEDSA-N	292.379	2.639	0	50	CFAA	
COc1cc(NC(=O)c2cc(C)on2)ccc1Cl	194739031	LBTFBDABLCJRPA-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
CCOC1CC2(CCN(C(=O)N3CCCC[C@@H]3C)C2)C1	655591010	VCGQBLQBYXXOJX-HLIUYOAVSA-N	280.412	2.872	0	50	CFAA	
CO[C@](C)(CNC(=O)c1ccnc(C2CC2)c1)C1CC1	576561104	UTLISRDZHQZOQM-MRXNPFEDSA-N	274.364	2.504	0	50	CFAA	
OCC[C@H]1CCCN1Cc1ccc(Cl)c(F)c1	97495124	XBDUBTFBMYRHGE-LLVKDONJSA-N	257.736	2.826	0	50	CFAA	
COc1ccccc1/C=C/CN(C)C1CCN(C)CC1	215875	SQIOZJSIUCVGBS-SOFGYWHQSA-N	274.408	2.734	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1scnc1C	1857681385	CAFYBWNLRCIEPJ-YUTCNCBUSA-N	266.410	2.577	0	50	CFAA	
COc1ccc(C)nc1N1CCC2(CCOCC2)CC1	1857701671	XWCYOBQUINZMMH-UHFFFAOYSA-N	276.380	2.796	0	50	CFAA	
O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F	57710	SMPJBTIFNUUWGQ-UHFFFAOYSA-N	256.183	2.589	0	50	CFAA	in-vitro
COC(=O)c1cc(NC(=O)c2ccco2)ccc1Cl	813586	DLAUXHWNUSJAAO-UHFFFAOYSA-N	279.679	2.972	0	50	CFAA	
COc1nscc1[C@H](C)NCc1ccnc(C)c1	1615590397	OENWHSLTKLUEGY-JTQLQIEISA-N	263.366	2.706	0	50	CFAA	
CC(C)NC(=O)COc1ccc2ccnc(Cl)c2c1	1615587652	OYVMFPNLTOTRGT-UHFFFAOYSA-N	278.739	2.792	0	50	CFAA	
Cc1nc(COc2ccc(C)c(C)c2)n(-c2ccnn2C)n1	1772805182	JFEDMUOPIXJVBK-UHFFFAOYSA-N	297.362	2.505	0	50	CFAA	
COc1cccc(C[C@H]2CN(Cc3ccco3)CCO2)c1	15064656	ZCPMKGKFBDJPPI-KRWDZBQOSA-N	287.359	2.732	0	50	CFAA	
CCc1c(NC(=O)CCc2ccccc2OC)n[nH]c1C	1875248109	ZHDYGQQKPWOFQS-UHFFFAOYSA-N	287.363	2.860	0	50	CFAA	
C[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](CN)C1	261881588	UDFGOGQDJQZDQP-DZGCQCFKSA-N	297.402	2.881	0	50	CFAA	
CN(C)C(=O)c1ccnc(NC(=O)CC2=CCCCC2)c1	163563336	JQTURPONOBLBPK-UHFFFAOYSA-N	287.363	2.612	0	50	CFAA	
Cc1noc(C2CC2)c1C(=O)N[C@@H](c1ncccn1)C1CC1	906232233	IRZVTESLSHAQNN-CYBMUJFWSA-N	298.346	2.532	0	50	CFAA	
O=C(N1CCCC1)N1CCC([C@@H](O)c2ccccc2)CC1	914463300	TXKTYNXOSBNNHP-INIZCTEOSA-N	288.391	2.648	0	50	CFAA	
O[C@@H](COc1ccc2ccccc2c1)CN1CCCC1	207281	LZDYKIDRYGNHSQ-MRXNPFEDSA-N	271.360	2.675	0	50	CFAA	
CN(C)CC(C)(C)CN[C@H]1CCc2ccccc2C1	12381812	XMFGCDSMXOCPDW-INIZCTEOSA-N	260.425	2.721	0	50	CFAA	
NC1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)CC1	237868890	SGKGKRSZUJQEPP-UHFFFAOYSA-N	291.153	2.696	0	50	CFAA	
CCOc1ccc(CN2CCO[C@@H](CC(C)C)C2)cn1	823387172	BIELBDZFNWQNIP-HNNXBMFYSA-N	278.396	2.727	0	50	CFAA	
CCOC(=O)c1c(C)[nH]c(NC(=O)N(CC)CC)c1C	568496	DKNKYLBIDPFPFB-UHFFFAOYSA-N	281.356	2.682	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCC1=CCCCC1	142800	RGSAKBVUFAWDKJ-KGLIPLIRSA-N	279.380	2.884	0	50	CFAA	
COc1cccc(NC(=O)c2c(OC)cccc2OC)c1	271438	NDKZENNKANBOFB-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
COc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl	528100	CIKVKFFQABXJPF-UHFFFAOYSA-N	289.784	2.570	0	50	CFAA	
O=S(=O)(NC1CCCC1)c1ccc(Cl)cc1	577391	TZIJEZNCKUQLPW-UHFFFAOYSA-N	259.758	2.561	0	50	CFAA	
Cc1cc(C(=O)O)ccc1NC(=O)c1ccccc1	1079780	LEWWVRLWYWWVGO-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)o1	2532390	OFBLXEBHRFVRRX-UHFFFAOYSA-N	278.308	2.854	0	50	CFAA	
C[C@H](NC(=O)C(=O)NC1CCCCCC1)c1ccccc1	2992985	QDZHKCHFWAFRHM-ZDUSSCGKSA-N	288.391	2.703	0	50	CFAA	
COc1cc(Cl)ccc1OCc1cccc2ncnn12	2356159775	QBNZNIWCAHIIMW-UHFFFAOYSA-N	289.722	2.970	0	50	CFAA	
CCCONC(=O)Nc1ccc(Br)cc1	3178775	OYVHONOLHACLJG-UHFFFAOYSA-N	273.130	2.912	0	50	CFAA	
C[C@@H]1CN(C2CC2)CCN1CCCOc1ccc(F)cc1	2356168884	GIYBDVNIDPGFPL-CQSZACIVSA-N	292.398	2.763	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccn1)CC2=O	4811001	PDMCODSVYZBKDW-CVEARBPZSA-N	272.348	2.806	0	50	CFAA	
CC(C)Oc1ccc(/C=C2\[C@@H](O)C3CCN2CC3)cc1	4842356	LDEBHZYOXTUQCH-YTBHAWNYSA-N	273.376	2.901	0	50	CFAA	
Cc1ccc2cc(CNCc3ccco3)c(=O)[nH]c2c1	4993225	MYBBCQNWHAQBTO-UHFFFAOYSA-N	268.316	2.719	0	50	CFAA	
CC[C@H](Oc1ccccc1OC)C(=O)Nc1cccnc1	7382357	MCAVXRWQQJOHIL-ZDUSSCGKSA-N	286.331	2.886	0	50	CFAA	
COCCOc1ccc(C(=O)NCc2ccccc2)cc1	8723070	BTUPCMXAQJPJLF-UHFFFAOYSA-N	285.343	2.642	0	50	CFAA	
CNc1ncccc1CN(Cc1ccccc1)C[C@@H](C)CO	55252739	BDWIPYGYBKNXEA-OAHLLOKOSA-N	299.418	2.754	0	50	CFAA	
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C)c1	10453494	WBCFPPWDOFCQMO-INIZCTEOSA-N	297.354	2.509	0	50	CFAA	
Cc1cc(C)c(CN(C)[C@@H](C)C(=O)N(C)C)cc1C	65404038	QTWVZMPPZSJBPH-AWEZNQCLSA-N	262.397	2.520	0	50	CFAA	
COc1ccc(OC)c(-c2cc(C(N)=O)ccc2C)c1	67869163	KOZIMSLWIQYMKU-UHFFFAOYSA-N	271.316	2.778	0	50	CFAA	
CCCCNC(=O)Cn1cnc2cc(C)c(C)cc21	25219004	NRQLJBZPXKRSQY-UHFFFAOYSA-N	259.353	2.569	0	50	CFAA	
O=C(CN1CCO[C@@H]2CCCC[C@H]21)c1c[nH]c2ccccc12	230144100	PTDWDJVLMLLUBJ-SJLPKXTDSA-N	298.386	2.994	0	50	CFAA	
Nc1cc(Br)ccc1I	28278305	KISIGYZVSJKAEK-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	
C[C@@H]1CC[C@H](NC2CCN(C[C@@H]3CCOC3)CC2)C[C@H]1C	253370466	RGFQUUVMZGPWSO-CBZIJGRNSA-N	294.483	2.902	0	50	CFAA	
O=C(O)c1cn(C2CC2)c2c(Cl)c(F)c(F)cc2c1=O	33977323	ZHFGWIOLVRSZNQ-UHFFFAOYSA-N	299.660	2.966	0	50	CFAA	
O=C(CN1CCc2ccccc2C1)NC1CCCCCC1	35889368	RSPAMOLZIAPYMQ-UHFFFAOYSA-N	286.419	2.884	0	50	CFAA	
CCN(CCCCO)C(=O)c1ccc2oc(C)cc2c1	216378173	KDNZLFAGZRBWRS-UHFFFAOYSA-N	275.348	2.976	0	50	CFAA	
C[C@H](Cn1nc(-c2ccco2)oc1=O)c1ccccc1	125571113	WWYZDNBURJFHSV-LLVKDONJSA-N	270.288	2.900	0	50	CFAA	
CCc1nnc(CN(CC)CC[C@@H](C)SC)o1	216366157	DWRWSZPTHNSMOR-SNVBAGLBSA-N	257.403	2.596	0	50	CFAA	
CCc1[nH]ccc1C(=O)N1CC[C@@H](c2ccco2)C1	368506445	DDXQQYSQQQEQRK-LLVKDONJSA-N	258.321	2.800	0	50	CFAA	
CC1=C(C(=O)Nc2cccc([C@H]3CNC(=O)C3)c2)CCC1	333083537	QZXXRGMPEYRIFK-CYBMUJFWSA-N	284.359	2.729	0	50	CFAA	
Fc1ccccc1Cn1nccc1NCC1=CCCOC1	127935624	FKHMSJFRWSMMAA-UHFFFAOYSA-N	287.338	2.829	0	50	CFAA	
Cc1cnc(C(C)(C)NC(=O)C[C@@H]2C[C@H]3CC[C@H]2O3)s1	333692731	QOHQZGYSXKOMNF-QJPTWQEYSA-N	294.420	2.760	0	50	CFAA	
C[C@H](NCc1cncn1C)c1nc(C2CCCCC2)no1	237520274	PSOXJCXCPXUNRX-NSHDSACASA-N	289.383	2.702	0	50	CFAA	
C[C@H](N)C(=O)N1CCC(Sc2ccc(Cl)cc2)CC1	157833656	YTVGIQLIRPPNBU-JTQLQIEISA-N	298.839	2.770	0	50	CFAA	
Cc1nc(CCN2CCC(c3ccn[nH]3)CC2)cs1	120291165	GIIGNFDLXYHLGI-UHFFFAOYSA-N	276.409	2.597	0	50	CFAA	
O=C(O)C1CCN(C(=O)CC/C=C/c2ccccc2)CC1	238100383	YSZMBDYHBZJMFN-XBXARRHUSA-N	287.359	2.803	0	50	CFAA	
Cc1cccc([C@@H]2C[C@@H]2[C@H](C)NS(=O)(=O)CCCF)c1	241301083	LQFWWTGSZSEWJT-CFVMTHIKSA-N	299.411	2.766	0	50	CFAA	
Cn1cnc2cc(C(=O)NC(C)(C)C3CCC3)ccc21	456142264	GUYXUFOKONTGPO-UHFFFAOYSA-N	271.364	2.882	0	50	CFAA	
CCN(CC1CCOCC1)C(=O)CCc1cccc(O)c1	220722712	STBHHRAARFLHRT-UHFFFAOYSA-N	291.391	2.600	0	50	CFAA	
CC1(C)CN(C(=O)CCc2cn[nH]c2)C[C@@H]1c1ccccc1	426486532	WKGDOOMCQMJENZ-MRXNPFEDSA-N	297.402	2.995	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)c1[nH]c2ccccc2c1Cl	48810654	RSLMQRRZOZWHHF-JTQLQIEISA-N	292.766	2.978	0	50	CFAA	
Cn1ncc2c1CCC[C@@H]2NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	339698012	OUMHOHUTXVZJSW-XPCVCDNBSA-N	287.407	2.740	0	50	CFAA	
COC(=O)NCCCCCN1[C@H](C)CCC[C@H]1C	96027362	TYEXSNSCDAMGCR-CHWSQXEVSA-N	256.390	2.776	0	50	CFAA	
CC[C@@](C)(NC(=O)c1cnc(C)nc1C)c1nccs1	181029935	GVFPZIYZFKPOLB-CQSZACIVSA-N	290.392	2.605	0	50	CFAA	
Cc1nc(NCc2ccsc2)c2c(C)noc2n1	95360988	REAZYRDXJWBBRI-UHFFFAOYSA-N	260.322	2.908	0	50	CFAA	
Clc1cccc(OCc2nc([C@H]3CCOC3)no2)c1	96166563	FVTYBNQVYNRKRY-VIFPVBQESA-N	280.711	2.806	0	50	CFAA	
CCc1noc(C)c1CNC(=O)c1cn(C)c2ccccc12	293816951	FENPVOHMJOFXIR-UHFFFAOYSA-N	297.358	2.967	0	50	CFAA	
COCC1(C(=O)N2CC[C@@H]2c2cccc(OC)c2)CCC1	97213004	MIIYBRMWIWTNKB-OAHLLOKOSA-N	289.375	2.785	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1C[C@H]1CCCN(C)C1	95375880	POBBLMCKHYOUPP-AWEZNQCLSA-N	270.376	2.652	0	50	CFAA	
Fc1cccc(CNc2nnc([C@@H]3CCCO3)o2)c1	181970854	NZTLBDCLXHJNEQ-NSHDSACASA-N	263.272	2.672	0	50	CFAA	
CCCc1nnsc1C(=O)N[C@@H](CC)c1nccs1	534671566	RVSYQQRKJSNSRK-QMMMGPOBSA-N	296.421	2.828	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@H]2CC[C@H]1O2	264982822	GYUUGLMPHVGKNQ-IKVITTDRSA-N	257.333	2.532	0	50	CFAA	
Cn1cncc1C(=O)N1CCC[C@H](C(C)(C)C)CC1	289103547	CGQFRDGFICTJNH-LBPRGKRZSA-N	263.385	2.709	0	50	CFAA	
Cc1ccc2[nH]c(CNC(=O)C3CCCC3)nc2c1C	299778465	MQXCPAIWNQDXMA-UHFFFAOYSA-N	271.364	2.986	0	50	CFAA	
CCn1nc(C)c(C(=O)N(C)CC[C@H]2CCCCO2)c1C	299797291	PPRJZSASKZCERL-CQSZACIVSA-N	293.411	2.551	0	50	CFAA	
CCN(C)C1(CNc2ncc(C)c(N(C)C)n2)CCCC1	823067864	RRGKFJBPJBUNGB-UHFFFAOYSA-N	291.443	2.527	0	50	CFAA	
Cc1cc(C)nc(C2CN(c3cnc4ccccc4n3)C2)n1	585135074	WNNYWWADFYGYLY-UHFFFAOYSA-N	291.358	2.640	0	50	CFAA	
CC(C)c1nc(CCNC2CC(C)(C)NC(C)(C)C2)no1	584886232	KBXDHJGPHCHYPD-UHFFFAOYSA-N	294.443	2.634	0	50	CFAA	
Nc1cc(CC(=O)O)ccc1NCc1ccccc1	675068482	YMMTUPMXUSSBHJ-UHFFFAOYSA-N	256.305	2.508	0	50	CFAA	
CCOC(=O)c1cc2nc(Br)ccc2[nH]1	66054663	BDJZZKVOBJHYTD-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	in-vitro
c1ccc2ncc(OC[C@H]3C[N@]3C3CCC3)cc2c1	1875380063	DBJVIDRBSJBNKE-RDTXWAMCSA-N	254.333	2.850	0	50	CFAA	
C=CC(=O)N[C@H](c1ccc(OCC)cc1)C(F)(F)F	1875381308	QIEVZRXPCLVARZ-GFCCVEGCSA-N	273.254	2.991	0	50	CFAA	
CC(C)NC(=O)[C@@H]1CCCN(CC2(C)CCCC2)C1	877636811	IXTBQXIGGHPWDN-CQSZACIVSA-N	266.429	2.803	0	50	CFAA	
Cc1nc2cc(C(=O)NC3CC3)ccc2n1C1CC1	1875259707	WYOGETBWKDMCPB-UHFFFAOYSA-N	255.321	2.572	0	50	CFAA	
Cc1ccc(NC(=O)c2cc(C3CC3)ccn2)cn1	1875293431	QIFKRPGDDZFVNR-UHFFFAOYSA-N	253.305	2.915	0	50	CFAA	
CN1CC[C@H]2CC[C@H](C1)N2C(=O)Nc1cc(F)cc(F)c1	888096933	WIQDWGRBJONTRW-ZIAGYGMSSA-N	295.333	2.665	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccccn1	1775996359	BCWFMEWFFIYHCL-JTQLQIEISA-N	281.319	2.841	0	50	CFAA	
CCOC(=O)[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C1	218378711	NQDQOMMNFDVLDG-SNVBAGLBSA-N	266.146	2.517	0	50	CFAA	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)ccc1F	170604849	ZLWPKUBIGDUYCS-TXEJJXNPSA-N	293.725	2.930	0	50	CFAA	
CCOc1cc(C(=O)N[C@@H]2C[C@H]2CC)ccc1OC	170627016	ZFMFODQLVNRQQV-ZYHUDNBSSA-N	263.337	2.622	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(Cl)s2)C[C@@]2(CCOC2)O1	280320156	QHONYGWKIZFQGR-ZWNOBZJWSA-N	287.812	2.781	0	50	CFAA	
Cc1cc(C)c(C(=O)NCCOCC(F)F)c(C)c1	191380493	OTZJPAKYWHNXJD-UHFFFAOYSA-N	271.307	2.623	0	50	CFAA	
CCCNc1ccc(CNC(=O)Nc2ccncn2)cc1	194088178	LAJYXBLJQJXYOH-UHFFFAOYSA-N	285.351	2.620	0	50	CFAA	
Cc1ccc([C@H](C)N[C@H]2CCO[C@]3(CCOC3)C2)c(C)n1	678611153	BMLYHNLWLWYIPT-YQQAZPJKSA-N	290.407	2.687	0	50	CFAA	
CC(C)[C@H]1CCO[C@H]1C(=O)Nc1cc(C2CCC2)nn1C	585083515	CDGGOCUEAZDJEB-IUODEOHRSA-N	291.395	2.687	0	50	CFAA	
OC1(c2ccccc2)CN(Cc2scnc2C2CC2)C1	585084998	FSHUBAJFYKMXIU-UHFFFAOYSA-N	286.400	2.724	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2cc(C)ccc2OC)c1C	1529191022	RZHIGHQCCIYOQF-UHFFFAOYSA-N	287.363	2.860	0	50	CFAA	
CO[C@@H](C)c1nnc(NC(=O)c2cc(C)oc2C)s1	1529168118	XUWZBSHELUJMNL-QMMMGPOBSA-N	281.337	2.708	0	50	CFAA	
CCCc1cnc(C)nc1NCCc1nccs1	1529167304	IZJOWUXVIZFRLH-UHFFFAOYSA-N	262.382	2.849	0	50	CFAA	
Cc1nsc(NC(=O)N2C[C@@H]3C[C@H]3C2)c1Cl	1857531491	DUVOJLCQRIAGQD-BQBZGAKWSA-N	257.746	2.589	0	50	CFAA	
C[C@H]1COc2ccc(C(=O)NCc3ccco3)cc21	1615582567	IAHSWPODIOBLFU-JTQLQIEISA-N	257.289	2.706	0	50	CFAA	
O=C(c1ccnc(C2CCCC2)n1)N1CC(CC(F)F)C1	1615045311	HIEWESZQDNMBKR-UHFFFAOYSA-N	295.333	2.861	0	50	CFAA	
CCCOc1ccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)cc1Cl	1772707379	ZEECRAGYODPBFL-VNHYZAJKSA-N	295.810	2.941	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@H](C)Cn2nc(C)cc2C)c1	12420427	LNVRTIVIRHKHAI-LLVKDONJSA-N	299.374	2.977	0	50	CFAA	
CCCCc1cc(OC)c(C[C@@H](C)N)cc1OC	13450472	NGVDYAULSQKEGW-LLVKDONJSA-N	251.370	2.936	0	50	CFAA	in-vitro
CCCc1ccc(C(=O)NCc2cccnc2)cc1	16580612	NNTIKDXWEUVWFM-UHFFFAOYSA-N	254.333	2.964	0	50	CFAA	
Sc1nnc(COc2ccc(Cl)cc2Cl)[nH]1	18113455	OYUKXIGPQQNPDH-UHFFFAOYSA-N	276.148	2.979	0	50	CFAA	
C[C@@]1(c2nc(Cc3ccsc3)no2)CCCO1	19300910	FPSGXAMCOYLHQU-LBPRGKRZSA-N	250.323	2.748	0	50	CFAA	
CCc1ccc2nc(C)c(CN3CCN(C)CC3)c(O)c2c1	19522934	BXMHFQKICFZZHZ-UHFFFAOYSA-N	299.418	2.559	0	50	CFAA	
C[C@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@H](C)O1	19636610	FWYRCAYEZAECOT-HOTGVXAUSA-N	288.435	2.760	0	50	CFAA	
OCc1cccc(-c2noc(CSc3ccncc3)n2)c1	19745748	UHSWTVDYDYALQY-UHFFFAOYSA-N	299.355	2.916	0	50	CFAA	
C[C@@H]1CN(C(=O)/C=C/c2ccccc2Cl)C[C@@H](C)O1	4524419	YZYVMHPZNSHYRX-IDDPWSFUSA-N	279.767	2.989	0	50	CFAA	
CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)C(=O)O	2583335	FAXPKABRZLISKX-OAHLLOKOSA-N	279.336	2.597	0	50	CFAA	in-vitro
COC(=O)[C@H]1CCN[C@@H]1c1ccc(Cl)c(Cl)c1	4237809	LBFZVPWKURKLJQ-GZMMTYOYSA-N	274.147	2.817	0	50	CFAA	in-vitro
CC(C)(C)n1cc(NC(=O)Nc2ccc(F)cn2)cn1	123206495	HGAFVKTYAFNBOP-UHFFFAOYSA-N	277.303	2.816	0	50	CFAA	
Cc1c(NC(=O)N(CC2CCCCC2)C2CC2)nnn1C	333516618	GFVFUDSXYPQSGS-UHFFFAOYSA-N	291.399	2.700	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1[C@@H](C)CCC[C@H]1C	17836157	QVODWCQSYNCBSF-BETUJISGSA-N	297.420	2.955	0	50	CFAA	
COc1ccccc1C[C@H](C)NCC[C@@H]1CCCN1C	4021838	XTNDQECBOQUYKJ-HOCLYGCPSA-N	276.424	2.700	0	50	CFAA	
CCOC(=O)c1cc(CC)sc1NC(=O)[C@H]1CCCO1	13327131	WKHMJZTURKKWTE-LLVKDONJSA-N	297.376	2.605	0	50	CFAA	
c1cnn(CCN2CCCC[C@@H]2c2nccs2)c1	195372704	HESFJZADPKHOMY-GFCCVEGCSA-N	262.382	2.567	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@@H]1CC[C@@H](C(F)(F)F)C1	334246910	VAYAGBRUMQWMRL-RKDXNWHRSA-N	275.274	2.944	0	50	CFAA	
CC(C)c1cccc(C(=O)N[C@@H](CC2CC2)C(=O)O)c1	659141925	IUDLRHVRYMVWEX-AWEZNQCLSA-N	275.348	2.793	0	50	CFAA	
C1=C(N2CCOCC2)/C(=C/c2nc3ccccc3[nH]2)CC1	80065	YDEMYZDEBCJWGP-OUKQBFOZSA-N	281.359	2.956	0	50	CFAA	
Cc1cnc(Nc2cc(C(C)C)ncn2)nc1N(C)C	2100539383	FXISLYZISUYJCU-UHFFFAOYSA-N	272.356	2.508	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)c1	2100545557	WKJLVSWBOOPEEP-VIFPVBQESA-N	284.319	2.852	0	50	CFAA	
CC1=N/C(=C\c2c(O)ccc3ccccc23)C(=O)O1	39205010	BGPXHOGDAWJRAS-JYRVWZFOSA-N	253.257	2.862	0	50	CFAA	
Cc1ccc2ccc(S(=O)(=O)n3ccnc3)cc2c1	208142	TZEMXLNMWPJQPR-UHFFFAOYSA-N	272.329	2.582	0	50	CFAA	
O=C1c2ccc(F)cc2C(=O)N1Cc1ccc(F)cc1	246841	GXRMWKWMUAKKRE-UHFFFAOYSA-N	273.238	2.761	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2)cc1OC	493526	AXJDDGOHBYMCAJ-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
CCOc1cccc(OCCOCCN2CCCC2)c1	3000639	ITNARLBNOQBTPZ-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
Cc1ccc(-n2c(S)nnc2-c2ccncc2)cc1	4419876	MGRYIEKQCFTPFU-UHFFFAOYSA-N	268.345	2.926	0	50	CFAA	
Nc1nc(SCCCOc2ccc(Cl)cc2)n[nH]1	6132721	RACWVYYSKJLJNJ-UHFFFAOYSA-N	284.772	2.602	0	50	CFAA	
Cc1noc(C)c1CC(=O)NCCC1=CCCCC1	8133566	UPXKAMVMCDRXBG-UHFFFAOYSA-N	262.353	2.841	0	50	CFAA	
CC(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C	9141434	WEMMVDAVZBCBAB-UHFFFAOYSA-N	284.294	2.826	0	50	CFAA	
Cc1ccnc(S[C@H](C)C(=O)Nc2ccccc2)n1	9225633	YDPJNNGZPSSGHK-LLVKDONJSA-N	273.361	2.904	0	50	CFAA	
CC/C=C/CC(=O)N(Cc1ccccn1)C[C@@H]1CCCO1	55036305	VQYKGRRIEJIWDT-CWDCEQMOSA-N	288.391	2.946	0	50	CFAA	
CCC[C@@H]1COCCN1CCC(=O)NC1CCCCCC1	65372820	SOJYTCBQLLTLDW-MRXNPFEDSA-N	296.455	2.716	0	50	CFAA	
CC(C)(C)NC(=O)c1cccc(NC(=O)C2CC2)c1	20116530	YOVRLNQMNDIWKO-UHFFFAOYSA-N	260.337	2.563	0	50	CFAA	
N#Cc1cccc(-n2cc(-c3cccnc3Cl)nn2)c1	117305720	AYNOXGYHLSYKSQ-UHFFFAOYSA-N	281.706	2.854	0	50	CFAA	
OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1	67974513	FRASAZLAOWTRSW-SFHVURJKSA-N	293.370	2.645	0	50	CFAA	
CCc1ccc(CNCc2cccnc2-n2ccnc2)o1	64166440	CBFUAHFCJHNODN-UHFFFAOYSA-N	282.347	2.713	0	50	CFAA	
CC[C@@H](O)Cn1ccc(-c2cccc(-c3cnccn3)c2)n1	23339243	VPFTYJCYXVBZOR-OAHLLOKOSA-N	294.358	2.778	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCC(=O)NC2)CC1	252539820	OLJHUSPNYQBGEC-MCIONIFRSA-N	294.439	2.624	0	50	CFAA	
O=C(O)c1ccc(COc2ccc3ccc(=O)oc3c2)o1	91019	SMXZKICRHJNJNW-UHFFFAOYSA-N	286.239	2.663	0	50	CFAA	biogenic
CCOC(=O)c1cnn2c(-c3ccc(F)cc3)ccnc12	2788179	MLNMBJMLAXBORT-UHFFFAOYSA-N	285.278	2.712	0	50	CFAA	
C[C@H](CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	3843340	INZTYXSLGLFGIE-SNPRPXQTSA-N	289.375	2.797	0	50	CFAA	biogenic
COc1ccc2c(c1)CCN2c1nc(C)nc2[nH]ccc12	433768077	XJFDSVKCVGLJPS-UHFFFAOYSA-N	280.331	2.969	0	50	CFAA	
Cc1nc2ccccc2nc1CN(C)CCCn1cccn1	215219619	RETWCDKKBDDMGJ-UHFFFAOYSA-N	295.390	2.657	0	50	CFAA	
O=C(NOCc1csc([C@H]2CCCO2)n1)C1CCCC1	153267314	SJZRZEZEERTTPS-GFCCVEGCSA-N	296.392	2.733	0	50	CFAA	
O=C1CC[C@@H](c2cccc(NC(=O)[C@@H]3[C@H]4CCC[C@H]43)c2)N1	333697405	BNKCFNSJUMNXOS-KNCOVGOOSA-N	284.359	2.622	0	50	CFAA	
CC(C)[C@H](CO)[C@H](NCc1cscn1)C(C)C	449510700	LSRLTWANPOTKJH-QWHCGFSZSA-N	256.415	2.522	0	50	CFAA	
Cc1cc[nH]c1C(=O)N1C[C@H](C)C(=O)N(C)c2ccccc21	373897505	BXYHAMQOVYFFBS-LBPRGKRZSA-N	297.358	2.582	0	50	CFAA	
OC1CC(c2cc(NCc3cc4ccccc4[nH]3)ncn2)C1	219828405	ZZRHXAPUNITOOZ-UHFFFAOYSA-N	294.358	2.808	0	50	CFAA	
CCc1cc(C(=O)N2C[C@@H](C)Oc3cc(C)ccc32)[nH]n1	178223161	ULFBHRVFOBKLLV-LLVKDONJSA-N	285.347	2.708	0	50	CFAA	
O=C(NCc1ccoc1)C1(c2ccc(F)cc2)CC1	48998814	CFMWRHACRAXTMD-UHFFFAOYSA-N	259.280	2.767	0	50	CFAA	
CCN[C@H](C)C(=O)c1ccc(Br)cc1	41609146	QHHVZFYRRDYLJB-MRVPVSSYSA-N	256.143	2.630	0	50	CFAA	in-vitro
CC(=O)N(C)c1cccc(NC(=O)c2ccccc2)c1	44821737	UMYFTJPBCNZDPO-UHFFFAOYSA-N	268.316	2.922	0	50	CFAA	
O=C(NCc1cncn1C1CC1)[C@@H]1Cc2ccccc2S1	426640352	FKPSPCHFLFNDDC-HNNXBMFYSA-N	299.399	2.551	0	50	CFAA	
O=C(CC1CCC1)N1CCC[C@@](CO)(CC2CC2)C1	91441080	BLWLVPWXSRAYEX-MRXNPFEDSA-N	265.397	2.578	0	50	CFAA	
O=C1CC[C@@]2(CCOC2)CN1Cc1ccc2[nH]ccc2c1	91551330	ORCCJSKZBYEYJT-QGZVFWFLSA-N	284.359	2.697	0	50	CFAA	
CC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1c(C)cccc1C)C2	92028951	IXQRBQRGJBLWDG-DLBZAZTESA-N	286.419	2.746	0	50	CFAA	
COc1ccc(-c2nnn(CC3(C)CCC3)n2)cc1OC	298349305	OMXQRDSJZWWIKP-UHFFFAOYSA-N	288.351	2.548	0	50	CFAA	
Clc1cc(=NCc2ccccn2)[nH]c2[nH]ccc12	601013359	AGQOGMKBAKWYFU-UHFFFAOYSA-N	258.712	2.645	0	50	CFAA	
C[C@](O)(CN[C@H]1CCCC[C@@H]1CCCO)c1ccsc1	863984259	PMCMFKSPSZRXEJ-KBMXLJTQSA-N	297.464	2.877	0	50	CFAA	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@]1(O)C(F)(F)F	261509062	ZMTDCSZCEVEBCD-BXKDBHETSA-N	297.317	2.947	0	50	CFAA	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(O)C(F)(F)F	261507249	GVUHKMVDMUMEJY-GZMMTYOYSA-N	283.290	2.557	0	50	CFAA	
CCOCC1(CNC(=O)c2cccs2)CCC1	534581927	LLRHIOVYLVMZPZ-UHFFFAOYSA-N	253.367	2.685	0	50	CFAA	
CCN(C(=O)Nc1cc(F)cc(F)c1)C1CCN(C)CC1	630093856	RVJXITGMQNAGAB-UHFFFAOYSA-N	297.349	2.913	0	50	CFAA	
CC(C)(C(=O)Nc1ccc(C(=O)O)cc1)[C@H]1CCCCO1	630102005	XZAQLSFCAZVHMT-CYBMUJFWSA-N	291.347	2.919	0	50	CFAA	
COc1cc(F)c([C@H](C)NCc2ocnc2C)cc1OC	585136877	WXSMPSAETUINPL-VIFPVBQESA-N	294.326	2.990	0	50	CFAA	
COc1ccc(C(=O)Nc2cccnc2C2CC2)cn1	1333612916	ZAJGIDDIKTZWRA-UHFFFAOYSA-N	269.304	2.615	0	50	CFAA	
CC[C@@H](CNCCC1COC1)Oc1ccccc1C	1775994547	SOSZYOHAJBIPFD-HNNXBMFYSA-N	263.381	2.779	0	50	CFAA	
CCCc1[nH]ccc1C(=O)NCC1(c2ccncc2)CC1	1775986535	FMNLXRKSAVHOCR-UHFFFAOYSA-N	283.375	2.824	0	50	CFAA	
COCCCc1nc(O)c(F)c(-c2ccccc2)n1	1776004574	UJLIGAZLAUENEY-UHFFFAOYSA-N	262.284	2.567	0	50	CFAA	
COC1(c2nc(-c3cccn3C)cs2)CCOCC1	277455179	IJQQLIOKWYJZKS-UHFFFAOYSA-N	278.377	2.801	0	50	CFAA	
C[C@H](c1cccs1)N(C)C(=O)Nc1cnns1	170612385	QOIYMYUFQHRRAM-SSDOTTSWSA-N	268.367	2.825	0	50	CFAA	
COc1cc(C)nc(Nc2cc(OC)c(OC)cc2C)n1	170630497	DEBNDGIUNHPGAX-UHFFFAOYSA-N	289.335	2.863	0	50	CFAA	
C[C@@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)O)nc1	170957245	SVTMOYSVYPRSRR-LLVKDONJSA-N	296.326	2.539	0	50	CFAA	
O=C(O)[C@@H]1CCCN(Cc2cc3ccccc3o2)C1	86728341	GZKIECPGABANIW-GFCCVEGCSA-N	259.305	2.729	0	50	CFAA	
Cn1ccc(-c2noc(C3(c4ccccc4)CC3)n2)n1	634667576	SCGBQPFBCNJNCN-UHFFFAOYSA-N	266.304	2.550	0	50	CFAA	
C[C@H]1CC[C@]2(CCN(S(=O)(=O)CCC(F)(F)F)C2)C1	225449143	BDVCQTNMJOQCFG-QWRGUYRKSA-N	299.358	2.781	0	50	CFAA	
Cc1ccnc(NC(=O)C[C@H](C)c2c(C)noc2C)n1	194682310	QLYOFAJHXXOSSH-QMMMGPOBSA-N	274.324	2.522	0	50	CFAA	
Cc1cc(/C=C2/NC(=O)N=C2O)c(C)n1-c1cccnc1	110556	WTDRTWDLEWGWSV-NTUHNPAUSA-N	282.303	2.510	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccccc3Cl)C[C@@H]2C1	1800411945	QPPQGJKBCOZBSF-CLLJXQQHSA-N	251.757	2.543	0	50	CFAA	
CC(C)CNC(=O)Cc1ccc(Br)cc1	30760	NUUSLOBJUDNFRX-UHFFFAOYSA-N	270.170	2.764	0	50	CFAA	
C[C@H](NC[C@@H](O)COc1ccccc1)c1ccccc1	5171587	RXEDPFOIQRFAIZ-GOEBONIOSA-N	271.360	2.777	0	50	CFAA	
COC(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1	5558702	VHFORCRSHMBDON-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
CCN1CCC[C@H]1Cn1sc2ccccc2c1=O	13833684	IOHBIRVTJUGAEU-NSHDSACASA-N	262.378	2.547	0	50	CFAA	
CCc1ccccc1NC(=O)CNC(=O)c1ccccc1C	17864759	YBBXIKGUAHHVKJ-UHFFFAOYSA-N	296.370	2.926	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2cccs2)C1	19537045	ULKSOVUNGLZHNE-LLVKDONJSA-N	253.367	2.523	0	50	CFAA	
Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c(O)n1	1857680958	SMKUDNFCCDOSKE-MJBXVCDLSA-N	288.391	2.960	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)c1cc(-c3ccccc3)no1)C2	1857694287	JKMGFICPZHKTPV-MLGOLLRUSA-N	268.316	2.824	0	50	CFAA	
O=C(c1ccn2nccc2c1)N1CCc2sccc2C1	1857710066	GGXCSYKTQBBFES-UHFFFAOYSA-N	283.356	2.594	0	50	CFAA	
C[C@H](NC(=O)c1ccn2nccc2c1)C1=CCCCC1	1857733788	YLXYZTUDPXGDSC-LBPRGKRZSA-N	269.348	2.953	0	50	CFAA	
Cc1cc(NC(=O)N[C@@](C)(CO)C2CCCCC2)ccn1	119199065	PWTXBUCEKGOBHG-INIZCTEOSA-N	291.395	2.843	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1	3883816	VKCARISYMQSVEI-MRVPVSSYSA-N	295.644	2.534	0	50	CFAA	in-vitro
Cc1cc(=NC(=O)N2CC3(CCCC3)[C@H]2C(C)C)[nH]n1C	333521292	NYWVWRAROJHDHM-CQSZACIVSA-N	290.411	2.583	0	50	CFAA	
O[C@@H](CNC1CCCC1)COC12CC3CC(CC(C3)C1)C2	10434707	QOBPLQVGQQBALC-UUMMVJRDSA-N	293.451	2.865	0	50	CFAA	
CC(C)Cn1ccnc1NC(=O)c1nccc2cccnc12	931535716	MGSBXJUUXHMYHZ-UHFFFAOYSA-N	295.346	2.735	0	50	CFAA	
COc1cccc(C(=O)Nc2cc(OC)ccc2O)c1	154465367	DSHCFRDQBCNDGV-UHFFFAOYSA-N	273.288	2.662	0	50	CFAA	
CSCC[C@@H](C)N(C)Cc1cccc2nccn12	180349752	LLJFZIFEPURSOY-GFCCVEGCSA-N	263.410	2.908	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1	51553	HBZFIMUWJHUZLR-UHFFFAOYSA-N	299.282	2.562	0	50	CFAA	
CC1(C)C[C@H]1CCOC(=O)c1cccc2c1OCC(=O)N2	2325874480	NXIVBRGVUBSDKR-SNVBAGLBSA-N	289.331	2.611	0	50	CFAA	
COc1ccc([C@@H](CC(=O)O)NC(=O)c2ccccc2)cc1	37027	VNRDOHJIAYNFBW-OAHLLOKOSA-N	299.326	2.641	0	50	CFAA	
CSc1cnn(-c2ccccc2)c(=O)c1Cl	272490	CZLNRHWNIFQJHA-UHFFFAOYSA-N	252.726	2.608	0	50	CFAA	
CN(C)c1ccc([C@H](O)c2nc3ccccc3n2C)cc1	289311	HFJPVKZJULVAIE-INIZCTEOSA-N	281.359	2.721	0	50	CFAA	
C[C@H]1CCCCN1C(=O)Cn1cc(C=O)c2ccccc21	305396	IHQHPGQPRYREBO-ZDUSSCGKSA-N	284.359	2.855	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1C(=O)O)c1cccs1	317051	BZGFKQQAZFHEEX-SECBINFHSA-N	275.329	2.937	0	50	CFAA	
CC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F	359661	IBIYWMUUMKNUCX-UHFFFAOYSA-N	272.320	2.824	0	50	CFAA	
CCc1cc2c(C)cc(=O)oc2cc1OCC(C)=O	449390	APUHALOKKUVYAE-UHFFFAOYSA-N	260.289	2.632	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NCCc1cccc(F)c1	758201	ATOIFDNGIQBLAA-HUUCEWRRSA-N	251.345	2.915	0	50	CFAA	
O=C1CSC(=O)N1CNc1cccc(C(F)(F)F)c1	3880738	XVUQBTUAXPJLQF-UHFFFAOYSA-N	290.266	2.770	0	50	CFAA	
COc1ccc(CCN[C@H]2CCCC[C@H]2OC)cc1OC	4838075	AGSMUKLNMPEAMR-LSDHHAIUSA-N	293.407	2.794	0	50	CFAA	
COc1ccc(CCN(C)Cc2ccccn2)cc1OC	4981113	XWIQNMXEQRAHJY-UHFFFAOYSA-N	286.375	2.773	0	50	CFAA	
Brc1cccc(CN2CCSCC2)c1	4990317	PWWDEQSIYFSCSF-UHFFFAOYSA-N	272.211	2.998	0	50	CFAA	
CCCCS(=O)(=O)Nc1nc2c(s1)CCCC2	6699049	PRFYWUZEVVPPIB-UHFFFAOYSA-N	274.411	2.564	0	50	CFAA	
CCc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)cs1	6729199	HKFQWVNXFLVADC-JOYOIKCWSA-N	253.367	2.608	0	50	CFAA	
Cc1ccc(CCC(=O)NCc2ccccn2)cc1	10315364	IPIPCPGJFCIAEA-UHFFFAOYSA-N	254.333	2.639	0	50	CFAA	
C[C@@H]1CCCN(c2ccccc2)N1Cc1nccn1C	55404123	VPLKVDPMIHMHQK-CQSZACIVSA-N	270.380	2.826	0	50	CFAA	
CC1CCN(CCCc2noc([C@@H]3CCCO3)n2)CC1	113725044	AAFIXJDEFRHOQU-ZDUSSCGKSA-N	279.384	2.586	0	50	CFAA	
CCc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1	101458475	SODOADSCSMKAGQ-VIRABCJISA-N	287.359	2.934	0	50	CFAA	
COc1cc(C)c(CN2C[C@@H]3CC[C@H](C2)[C@@H]3O)cc1C	101957642	XEYWGXFTOWWMEW-HALDLXJZSA-N	275.392	2.515	0	50	CFAA	
Cc1ccc(C)c(OCCN2CCOCC2)c1Cl	20639564	LRDFJSCVLGKGQZ-UHFFFAOYSA-N	269.772	2.668	0	50	CFAA	
CNC(=O)c1ccc([C@@H]2CCCN2CC(C)C)s1	23311895	DARCETHXGXTKJN-NSHDSACASA-N	266.410	2.901	0	50	CFAA	
Cc1cnc(C)c(NCCCn2nc(C)c(C)c2C)n1	1506417761	ORYBVTDLWWBUCS-UHFFFAOYSA-N	273.384	2.717	0	50	CFAA	
C[C@]1(C(=O)N[C@@H]2CCCOc3ccccc32)C[C@@H]1F	424641230	OLLAMTBTOCEJID-ZLDLUXBVSA-N	263.312	2.765	0	50	CFAA	
CCCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OC	23128322	LMCXKTVWOLIIGL-WQLSENKSSA-N	292.360	2.623	0	50	CFAA	
Cc1ccc(NCc2nc(-c3cnn(C)c3)cs2)nc1	252539716	OKSIXWCMGUKUKC-UHFFFAOYSA-N	285.376	2.859	0	50	CFAA	
C[C@@H](N[C@H]1CCCc2cn[nH]c21)c1cccc(O)c1	282249083	JKPMJIGBEQDDHI-YGRLFVJLSA-N	257.337	2.844	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(N)cc2Cl)o1	4298853	WDVFTOOBTQFGDU-UHFFFAOYSA-N	251.669	2.969	0	50	CFAA	
CCc1ccc(CC(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1	71384868	GNEJJRLRPWASPW-HZPDHXFCSA-N	275.392	2.553	0	50	CFAA	
CC(C)(C)OC(=O)N(Cc1cocn1)Cc1cocn1	215771938	NJRQCERJVRSPIJ-UHFFFAOYSA-N	279.296	2.600	0	50	CFAA	
CC1CCN(Cc2nc(-c3cccc(C=O)c3)no2)CC1	34924923	ITBBPTITTKPLMO-UHFFFAOYSA-N	285.347	2.781	0	50	CFAA	
c1cc(C2CCCC2)nc(N2CCC3(CCO3)CC2)n1	71524214	GUIACYQGLXLAQS-UHFFFAOYSA-N	273.380	2.894	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)on1	334267115	NOOOWJUZCWGOCP-NHYWBVRUSA-N	294.301	2.569	0	50	CFAA	
O=C(N[C@@H]1CC12CCCC2)N1CCC2(CCOCC2)CC1	336603001	WCKJOCVPJHVNFA-CQSZACIVSA-N	292.423	2.921	0	50	CFAA	
Cc1nc(CCNc2ccc3cc[nH]c3n2)nc2c1CCC2	72434488	ALAPXOLXUIKHSM-UHFFFAOYSA-N	293.374	2.805	0	50	CFAA	
CC(C)Cc1ccc(CN2CC[C@](F)(CO)C2)cc1	338625661	JHUWDHNJNAPYEH-MRXNPFEDSA-N	265.372	2.791	0	50	CFAA	
O[C@H](Cc1ccc(F)cc1)CN1CCC[C@H]2CCC[C@H]21	339005379	OLQYMBYJCTUWLS-DJIMGWMZSA-N	277.383	2.994	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(Cc2cccs2)CC1	75609092	XCORMTCZQFGXFU-UHFFFAOYSA-N	282.409	2.801	0	50	CFAA	
COc1cnc(N(C)Cc2csc(C(C)C)n2)nc1	77419811	NAMZMCIKGFALME-UHFFFAOYSA-N	278.381	2.702	0	50	CFAA	
O=C(c1cccc(F)n1)N1CCC[C@@H](C(F)(F)F)C1	131128579	NHORAZQPXFAMDM-MRVPVSSYSA-N	276.233	2.635	0	50	CFAA	
CC(C)[C@H](NC(=O)CC1=CCCC1)c1nccn1C	426409288	IZLKXJUSHOHIBC-AWEZNQCLSA-N	261.369	2.734	0	50	CFAA	
CSCc1ccc(C(=O)N[C@@H](C)c2nc(C)c[nH]2)o1	223607661	XKTYXMYNJAVOFT-VIFPVBQESA-N	279.365	2.665	0	50	CFAA	
Cc1nc2ccc(CNC(=O)CSCC3CC3)cc2[nH]1	221229657	SFUAIPQDYBQNOM-UHFFFAOYSA-N	289.404	2.631	0	50	CFAA	
CCOC[C@@H]1CCN(C(=O)c2cnc3ccccc3c2)C1	293656264	HHXWWAJFBFBYEV-CYBMUJFWSA-N	284.359	2.733	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	239310485	IMHNCSWFDZKIPV-PQTQVYOHSA-N	293.366	2.807	0	50	CFAA	
C[C@@H]1CN(c2nccs2)CC[C@@]1(O)C1CCC1	91746531	JVEDZMZCDYCWHI-MFKMUULPSA-N	252.383	2.521	0	50	CFAA	
Cc1nc(-c2oc(C)nc2C)n(-c2ccc3c(c2)OCO3)n1	96153790	GEYNWQLFWKOLQU-UHFFFAOYSA-N	298.302	2.576	0	50	CFAA	
COCc1noc(CN2C(=O)c3cccc4cccc2c34)n1	95370101	FZKSKLRPYALAOV-UHFFFAOYSA-N	295.298	2.530	0	50	CFAA	
Cc1ccc(-c2ccc(C)nn2)c(-n2cccn2)c1	97288836	KSZRXTJNRRTZQT-UHFFFAOYSA-N	250.305	2.946	0	50	CFAA	
FC(F)(F)c1ccnc(N2CCO[C@@H](C3CC3)C2)c1	335862132	NPPWNSQEFCBDHT-LLVKDONJSA-N	272.270	2.716	0	50	CFAA	
Cc1ccccc1OC1CN(C(=O)NC2(C3CC3)CC2)C1	534584400	LYFMKIPFRUEKFD-UHFFFAOYSA-N	286.375	2.710	0	50	CFAA	
O=S(=O)(c1ncc(C(F)(F)F)cc1Cl)C(F)F	261494822	JTSPGLFAXMEQDM-UHFFFAOYSA-N	295.616	2.750	0	50	CFAA	
CC[C@@H](NC(=O)[C@H]1CCNC1)c1ccc(Cl)s1	269207423	FBMPWYPRCDHORM-DTWKUNHWSA-N	272.801	2.578	0	50	CFAA	
Cn1cnc(CNCc2ccc(F)c(Br)c2)c1	725263712	CCMKEVGKOGJPFJ-UHFFFAOYSA-N	298.159	2.612	0	50	CFAA	
Clc1ccc2nc(CN[C@H]3CCSC3)[nH]c2c1	584898548	QYHLIFAXLIMMMB-VIFPVBQESA-N	267.785	2.811	0	50	CFAA	
CC[C@H](O)Cn1nc(-c2ccc(Cl)cc2)nc1C	670446581	GTJMPZTYBXPFCE-LBPRGKRZSA-N	265.744	2.678	0	50	CFAA	
COc1cc(Br)ccc1C(=O)NC(C)(C)C	65337020	VAKOMRBUUFURNP-UHFFFAOYSA-N	286.169	2.986	0	50	CFAA	in-vitro
CCOC(=O)CCSc1cncc(Br)c1	757214511	SXIGBAULNMRVIV-UHFFFAOYSA-N	290.182	2.889	0	50	CFAA	
CC1(CNC(=O)c2cc3n(c2)CCCC3)C[C@H]2C[C@@H]2C1	1875268697	NAEXDLJKZXMLHB-CHWSQXEVSA-N	272.392	2.990	0	50	CFAA	
CCCn1ncc(C(=O)N[C@@H](C)c2c(C)noc2C)c1C	1875274200	SJMWYNLZRBNGKA-VIFPVBQESA-N	290.367	2.697	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@H]1C(=O)Nc1c[nH]c2ccccc12	888114917	GNFJDSSWFMORPO-VXGBXAGGSA-N	280.331	2.644	0	50	CFAA	
Cc1cc([C@@H]2CCCN(Cc3cnn(C)c3C3CC3)C2)n[nH]1	894268524	LNONAQLILUVTBB-CQSZACIVSA-N	299.422	2.709	0	50	CFAA	
CCCCN1CCC(NC(=O)OC(C)(C)C)CC1	60370077	NSDPKDHGIYFONT-UHFFFAOYSA-N	256.390	2.776	0	50	CFAA	in-vitro
CC(C)N(C)c1ccc(CN(C)Cc2cccnc2)cn1	170611887	BEJGKIQFJFOGJG-UHFFFAOYSA-N	284.407	2.953	0	50	CFAA	
C[C@H](CC[C@@H]1CCCO1)N[C@H]1CCN2CCC[C@@H]2C1	110693587	YBZJXKRRDPZJQF-QXSJWSMHSA-N	266.429	2.551	0	50	CFAA	
CC(=O)Nc1cccc([C@H](C)NCc2cnc3n2CCC3)c1	657299717	YRAUEVAMBABBQD-LBPRGKRZSA-N	298.390	2.639	0	50	CFAA	
CCc1csc(CNc2nc(N)nc(C)c2Cl)n1	1529159160	PMTBNZJXGMRECE-UHFFFAOYSA-N	283.788	2.652	0	50	CFAA	
Clc1ccnc2[nH]cc(I)c12	14401076	IDEYYMSXMIFGMV-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
CC[C@]12C[C@H]1CN(C(=O)c1cc(=O)c3ccccc3o1)C2	1772811739	XZPWKBMGUZLMJK-APPDUMDISA-N	283.327	2.665	0	50	CFAA	
Cc1cccc(NC(=O)c2cn3cc(Cl)ccc3n2)n1	13690514	LOXCQDHXMNZCQO-UHFFFAOYSA-N	286.722	2.943	0	50	CFAA	
Cc1cc(O)c2cc(C(=O)Nc3ccccn3)ccc2n1	16626564	HUOZRCWRPQDYKF-UHFFFAOYSA-N	279.299	2.896	0	50	CFAA	
O[C@H]1CNCC[C@@H]1n1ccnc1-c1cccc2ccccc12	1857673562	OCWFRTWMACLZEW-IRXDYDNUSA-N	293.370	2.599	0	50	CFAA	
O=C(N[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1	334639	RLDJWBVOZVJJOS-CQSZACIVSA-N	285.299	2.739	0	50	CFAA	in-vitro
C[C@@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1	142902	VCFKXWGKKDZMPO-LLVKDONJSA-N	269.300	2.876	0	50	CFAA	in-vitro
CCOc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1	2862183	PWHULFNLWGQRCJ-UHFFFAOYSA-N	281.311	2.815	0	50	CFAA	
O=C(Cc1ccc(F)cc1)N1CCCC[C@@H]1c1cn[nH]c1	113893871	JHLWRNJWLSLTEV-OAHLLOKOSA-N	287.338	2.845	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCCC[C@@]1(C)C(=O)O	16697120	RYMSOTXUZCHXMO-ZDUSSCGKSA-N	257.330	2.641	0	50	CFAA	in-vitro
Cc1cc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)oc1C	252485863	BGKZXNZQRHVTLF-UPJWGTAASA-N	291.347	2.754	0	50	CFAA	
CCCn1nc(C)c(C(=O)N[C@@H]2CCOC(C)(C)C2)c1C	154147782	VLYGLHFKWKONIN-CYBMUJFWSA-N	293.411	2.597	0	50	CFAA	
Cc1nc([C@H]2CCCN(CC3=CCCCC3)C2)n[nH]1	334676114	MMYSWWHKCOLTDD-AWEZNQCLSA-N	260.385	2.793	0	50	CFAA	
Cc1cc(N)nc(N2CCC[C@@H]2c2cccs2)n1	891513293	HPLBMOYFGQPUAO-SNVBAGLBSA-N	260.366	2.770	0	50	CFAA	
CSc1ncccc1Nc1ncc(C)c(N(C)C)n1	2100545409	UBXMWMOEGBLISN-UHFFFAOYSA-N	275.381	2.712	0	50	CFAA	
Cc1cccc(NCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1	18246869	MUCMBWQHFCADGR-OKILXGFUSA-N	272.348	2.540	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCCc1ccccc1	2746539	OTOAONYPFKALKV-CABCVRRESA-N	289.375	2.626	0	50	CFAA	
C[C@@H](N=c1nnc2ccccc2[nH]1)c1cc2cnccc2o1	2325865462	CZAJTLKHYYYHDM-SNVBAGLBSA-N	291.314	2.761	0	50	CFAA	
CC(C)(C)[C@H]1CCN(C[C@@H](O)CC2(O)CCCCC2)C1	878406057	YBNGDIDYVCHGHE-GJZGRUSLSA-N	283.456	2.801	0	50	CFAA	
c1csc(N[C@@H]2CCO[C@H]2c2cnn(CC3CC3)c2)n1	894464747	QHBBOYGKOLVGAP-OLZOCXBDSA-N	290.392	2.692	0	50	CFAA	
OC1CCN(Cc2ccc(Cl)cc2Cl)CC1	241431	OAFJCGLKYUXAOM-UHFFFAOYSA-N	260.164	2.950	0	50	CFAA	
CC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	272389	GWKWCUBXWGJMGK-UHFFFAOYSA-N	293.319	2.829	0	50	CFAA	
COc1ccc(OC)c(NC(=S)Nc2ccccn2)c1	305864	QJPNKWCTYLVQAU-UHFFFAOYSA-N	289.360	2.908	0	50	CFAA	
CCOc1ccc(-c2cc(C)n3nc(C(=O)O)cc3n2)cc1	380709	LRWXFSDZTUFHKX-UHFFFAOYSA-N	297.314	2.802	0	50	CFAA	
COc1cc(OC)c(I)cc1Cl	393855	VLAQQNJVQSMILH-UHFFFAOYSA-N	298.507	2.962	0	50	CFAA	
C[C@@H](NC(=O)NC(=O)Cc1ccccc1)c1ccccc1	438353	GKPKMRUKDCHOHB-CYBMUJFWSA-N	282.343	2.816	0	50	CFAA	
CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)O)c12	532729	PPSGPOYIPZNDKA-SECBINFHSA-N	276.288	2.516	0	50	CFAA	
Cc1ccn(C(=O)COc2ccc(Cl)c(C)c2)n1	587199	KQFBWJZWRNNSEB-UHFFFAOYSA-N	264.712	2.873	0	50	CFAA	
COc1ccccc1OCc1ccc2c(n1)NCC2	2356146773	VAPDAPOEADJQQA-UHFFFAOYSA-N	256.305	2.637	0	50	CFAA	
Cc1nc(NC(=O)CCCc2c[nH]c3ccccc23)no1	2356147692	KBPMDQCOMXORPH-UHFFFAOYSA-N	284.319	2.821	0	50	CFAA	
O=C(O)Cc1ccc(-c2ccc3c(c2)OCO3)cc1	2581020	CEJOBMZMIWKZKB-UHFFFAOYSA-N	256.257	2.709	0	50	CFAA	
Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2	2581494	VFPFTVSUZUPDCA-UHFFFAOYSA-N	276.361	2.732	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3ccc4c[nH]nc4c3)C[C@H]21	2356159415	ZNPVLZMCUFKGEC-JZXOWHBKSA-N	299.418	2.936	0	50	CFAA	
C[C@H](Sc1nccn1C)C(=O)Nc1ccc(F)cc1	4804858	QOHIBOFWEMNCTC-VIFPVBQESA-N	279.340	2.679	0	50	CFAA	
C[C@H](NC(=O)N1C[C@H]2CCCN2C[C@@H]1C)c1ccccc1	113576467	UICVDRARXKQGSG-OFQRWUPVSA-N	287.407	2.626	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1	9218342	HZLHYXVDOHOQIM-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
CCOC(=O)c1cn(CC)c2cc(Cl)c(F)cc2c1=O	39276015	NGBZZCXZVDYZQK-UHFFFAOYSA-N	297.713	2.991	0	50	CFAA	
CCc1ncsc1NC(=O)[C@H](OC)[C@@H](C)CC	331065405	PRMQUPBEXSNXBJ-WCBMZHEXSA-N	256.371	2.705	0	50	CFAA	
CNC(=O)c1ccc(-n2ncc3c(Cl)cccc32)o1	65488397	GFMNEWJKGJELRN-UHFFFAOYSA-N	275.695	2.632	0	50	CFAA	
CCOc1ccc(-c2nccn2Cc2cccnc2)cn1	67786569	NDRAPUZSHVGJQE-UHFFFAOYSA-N	280.331	2.787	0	50	CFAA	
CC(C)(C)c1n[nH]c(CN2CCC[C@@H]2c2ccncc2)n1	331608462	NHZXTRCIQVKNHS-CYBMUJFWSA-N	285.395	2.834	0	50	CFAA	
CC[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccc(O)cc2)O1	65406281	LYECEKJSPZLXHU-SNPRPXQTSA-N	263.337	2.527	0	50	CFAA	
O=C([C@H]1CC(c2ccccc2)=NO1)N1CCC[C@H]1C1CC1	363386389	OEOATPZPBUCHBB-JKSUJKDBSA-N	284.359	2.581	0	50	CFAA	
C[C@H](Cc1ccc(O)cc1)NC(=O)N1CCC[C@H]1C1CC1	363477503	XBRWCMIZLRUXHZ-WBMJQRKESA-N	288.391	2.907	0	50	CFAA	
C[C@H](C(=O)N1C[C@H](C)[C@H]1c1ccccc1)c1cncnc1	328595820	FNYQRKVZIQBYCU-XEZPLFJOSA-N	281.359	2.800	0	50	CFAA	
C[C@H](C1CCN(Cc2cccs2)CC1)N1CCOCC1	72480272	VTIINHJPIFIFRA-CQSZACIVSA-N	294.464	2.681	0	50	CFAA	
O=C([C@H]1C[C@@H]1c1cccc(Cl)c1Cl)N1CCNCC1	159341622	HEKBWLHMBDPCHC-MNOVXSKESA-N	299.201	2.529	0	50	CFAA	
O=C([C@H]1CCCOCC1)N1CCCc2ccccc2CC1	334733240	KORIWNAHAALNEZ-KRWDZBQOSA-N	287.403	2.821	0	50	CFAA	
COc1ccccc1OCc1ccc(S(C)(=O)=O)cc1	340601036	RWFBXKBENKZYEZ-UHFFFAOYSA-N	292.356	2.678	0	50	CFAA	
O=C1C[C@H](C(=O)Nc2ccccc2)c2ccccc21	335855243	MSOYDQRMGMXZAB-AWEZNQCLSA-N	251.285	2.995	0	50	CFAA	
Cc1nnc(NCCCOC2CCCCC2)s1	77486757	AXRSWSBBFDVAOV-UHFFFAOYSA-N	255.387	2.998	0	50	CFAA	
OCCOc1ccccc1-c1nccn1C1CCC1	71747679	CNHNMMFHICPVPI-UHFFFAOYSA-N	258.321	2.646	0	50	CFAA	
CO[C@@H](C(=O)Nc1nc(SC)ns1)c1ccccc1	175528259	NFTOISUJORVVTD-SECBINFHSA-N	295.389	2.586	0	50	CFAA	
Cc1ccc(NC(=O)CC[C@@H]2CCOC2)c(C)c1O	178786401	QRXYVVLEJDLKOP-GFCCVEGCSA-N	263.337	2.764	0	50	CFAA	
Cc1nccnc1N1CCO[C@H](CCc2ccccc2)C1	291019457	XJPGJTIKDQBDNH-MRXNPFEDSA-N	283.375	2.623	0	50	CFAA	
Cc1c(CN2CC[C@H]3CNC[C@H]32)oc2ccccc12	426484373	BMSQRGNMOGWRBO-GXTWGEPZSA-N	256.349	2.535	0	50	CFAA	
CC[C@H](NC(=O)CN1CCCCCC1)c1ccc(C)cn1	222233300	VWJVLBHVAWGCBB-HNNXBMFYSA-N	289.423	2.833	0	50	CFAA	
Cc1nc(N[C@@H]2CCC[C@H](N)C2)ccc1Br	382449544	LZRDEOHEUMELNV-VHSXEESVSA-N	284.201	2.834	0	50	CFAA	
Cc1cc(C)c2c(NCC[C@H]3CCCN3C)ncnc2n1	95379781	UPMSNBCUNVKBGC-CYBMUJFWSA-N	285.395	2.538	0	50	CFAA	
O=C1CCOCCN1Cc1ccc(C(F)(F)F)c(F)c1	95520084	ZRFIWTYFMPWWSX-UHFFFAOYSA-N	291.244	2.593	0	50	CFAA	
COc1ccc2c(C)c(C(=O)NC3CCOCC3)oc2c1	91818628	LUZVBBTTXFIZAU-UHFFFAOYSA-N	289.331	2.659	0	50	CFAA	
CC[C@H](C)[S@](C)=NS(=O)(=O)c1ccc(C)cc1	252482396	DENLOKOXHJOTDO-ZBEGNZNMSA-N	273.423	2.914	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)c1noc2c1CCCC2	628580396	WAWNQEIBCMDQSX-UHFFFAOYSA-N	299.330	2.764	0	50	CFAA	
COCC1(CNC(=O)CCc2ccc(C)c(C)c2)CC1	534667768	JZZWEIFJNCDHNT-UHFFFAOYSA-N	275.392	2.779	0	50	CFAA	
CCCN(Cc1ccc(F)cc1)C(=O)NC[C@@H](C)N(C)C	534674614	FFTOVNWIANQPLJ-CYBMUJFWSA-N	295.402	2.697	0	50	CFAA	
CN(C(=O)O)[C@]1(Cc2ccccc2)CC[C@H](O)CC1	263622732	AJRODQNCKSCFER-OTVXOJSOSA-N	263.337	2.513	0	50	CFAA	
Cc1cc(O)nc(C)c1NC(=O)CSc1ccccn1	1940195604	RADOVLWVJOCDNA-UHFFFAOYSA-N	289.360	2.530	0	50	CFAA	
C1CCC(c2nsc(N3CC4(CC4)CO3)n2)C1	2325767631	HHKUOWSGCROBMJ-UHFFFAOYSA-N	251.355	2.728	0	50	CFAA	
Oc1ccccc1-c1ccc([C@H]2COCCN2)cc1	585133948	GJCHMWZNHMTBQL-OAHLLOKOSA-N	255.317	2.720	0	50	CFAA	
Cc1ccc(-n2ncnc2C[C@@H]2CCCCN2C)cc1	670439308	SRELJGORUIKMCB-HNNXBMFYSA-N	270.380	2.603	0	50	CFAA	
O=C(NCC1CC1)c1ccc2nc([C@@H]3CCCO3)oc2c1	1553508242	ZBKSLRSUTRUNNT-ZDUSSCGKSA-N	286.331	2.819	0	50	CFAA	
O=C(Cn1ccc2c(Cl)cccc21)N1CCCC1	32104043	HXTLBNPNBJWKKV-UHFFFAOYSA-N	262.740	2.917	0	50	CFAA	
Cc1cnccc1-c1nc(Cc2c(C)noc2C)no1	952845864	YTHYBJBDMNHVDN-UHFFFAOYSA-N	270.292	2.636	0	50	CFAA	
Cc1nsc(NC(=O)C(C)(C)Nc2ccccc2)n1	895727215	JMYCOVPBBAOUAZ-UHFFFAOYSA-N	276.365	2.676	0	50	CFAA	
Cc1cccc(-c2nsc(N3CC[C@@H](O)[C@@H](C)C3)n2)c1	631218523	MSSKJDZDZNUQOG-WCQYABFASA-N	289.404	2.721	0	50	CFAA	
C[C@@H]1C[C@@H]1c1nc2sc3c(c2c(=O)[nH]1)CCSC3	170000191	RLLXVFDLSSCKKE-SVRRBLITSA-N	278.402	2.897	0	50	CFAA	
CC(=O)c1ccc(S(C)(=O)=O)c(N[C@@H]2CC=CCC2)c1	170593877	NAVNKCRPCCQUSK-CYBMUJFWSA-N	293.388	2.813	0	50	CFAA	
CCc1cc(N2C[C@H](C)OC[C@@H]2C)nc(-c2ccccn2)n1	170623493	RCVBLSYWVXONQD-STQMWFEESA-N	298.390	2.715	0	50	CFAA	
CCCNC(=O)CN(CC)c1ccccc1Cl	225649052	ISQHBRYONSUAQD-UHFFFAOYSA-N	254.761	2.693	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@](C)(O)C1CCCCC1	190378235	PDVVNDFKCGFSBW-AWEZNQCLSA-N	257.374	2.842	0	50	CFAA	
Cn1cc(CC(=O)N2CCC[C@H]2CCc2ccccc2)cn1	194817174	WFFJMIULZNIYFW-KRWDZBQOSA-N	297.402	2.586	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2CCOCc1ccccc1	670456399	JSZHCWZBDQZJIM-FVQHAEBGSA-N	275.392	2.845	0	50	CFAA	
CCCCCOCC(=O)NCc1c(F)ccc2nc[nH]c12	585128639	JDCCQCRWHAHYQC-UHFFFAOYSA-N	293.342	2.525	0	50	CFAA	
OCC[C@@H]1CCCN1Cc1ccc(Cl)c(F)c1	97495125	XBDUBTFBMYRHGE-NSHDSACASA-N	257.736	2.826	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)Nc1cnn2c1NCCC2	1506422322	AIAGGTIKCQRHPG-UHFFFAOYSA-N	290.754	2.913	0	50	CFAA	
CCCc1cnc(N(C)CC[C@@H]2CCCCO2)nc1	1529180126	BSSPLWIBYPZPTN-AWEZNQCLSA-N	263.385	2.825	0	50	CFAA	
CC(=O)c1cnc(N[C@H](C)Cc2cccc(C)n2)nc1C	1704324971	FZMULNFQJOCVSN-LLVKDONJSA-N	284.363	2.734	0	50	CFAA	
OCc1ccnc(-c2ccc(-c3cn[nH]c3)cc2)c1	1875243682	SLNHUOIUXNZHRY-UHFFFAOYSA-N	251.289	2.631	0	50	CFAA	
COC(=O)c1cc(C(C)C)sc1NC(=O)[C@@H]1CCCO1	12382842	MUDQZHYJOJPPRI-JTQLQIEISA-N	297.376	2.776	0	50	CFAA	
CC(C)c1ccc(C(=O)NC2CCN(C)CC2)cc1	12382930	LNUVVRQRHUQQJO-UHFFFAOYSA-N	260.381	2.634	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN(C[C@H](C)O)C[C@@H](C)O	2464046	RZZINQFSDGIYIW-SZWOSNRGSA-N	269.429	2.743	0	50	CFAA	
C[C@H]1CCN(c2ccc3nnc(C(F)(F)F)n3n2)[C@@H](C)C1	229745233	MKCWXGYSFBJTBB-IUCAKERBSA-N	299.300	2.768	0	50	CFAA	
CC(C)c1ncc(CN(C)C(=O)Cc2cccc(O)c2)cn1	442965135	LPEOVAHKHBQKRY-UHFFFAOYSA-N	299.374	2.507	0	50	CFAA	
CCn1ccnc1[C@H](C)NC(=O)c1ccc2c(c1)CCC2	456397483	SWPGGFJKFKSFDT-LBPRGKRZSA-N	283.375	2.883	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)on1)[C@H]1C[C@@H](C(=O)O)C1	659800962	BDHOSRBBKPEKRV-XBXGTLAGSA-N	286.331	2.637	0	50	CFAA	
CS[C@@H]1CC[C@@H](NC(=O)NCC[C@H]2CCCCO2)C1	245316737	KMGDYFVRZVYAJB-JHJVBQTASA-N	286.441	2.529	0	50	CFAA	
CC(C)(C)OC(=O)NCC1(c2ccc(C(=O)O)cc2)CC1	1857779092	NXUNZIWNNCQVBE-UHFFFAOYSA-N	291.347	2.941	0	50	CFAA	
CCN(CC)C(=O)N1CCN(c2ccc(Cl)cc2)CC1	619741	OTJWSKAMRFUUAA-UHFFFAOYSA-N	295.814	2.924	0	50	CFAA	
COc1cc([C@@H](C)N[C@@H]2C[C@H]3CC[C@H]2O3)ccc1F	110700641	XNARCRRPBCTHPL-WGEPELCKSA-N	265.328	2.805	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)c2cc3ccccc3s2)CCN1	261573187	UZVDWSHOPSHGFT-ZYHUDNBSSA-N	274.389	2.772	0	50	CFAA	
CCn1ncnc1CN(C)CCSc1ccc(C)cc1	55060752	IXMDHVXXWIDSBS-UHFFFAOYSA-N	290.436	2.831	0	50	CFAA	
CC(C)(C)SCCN[C@H](CO)c1ccsc1	309525705	BCQYCXROXVMQMK-LLVKDONJSA-N	259.440	2.903	0	50	CFAA	
Cc1cccc2c1C(=O)NCCN2C(=O)[C@@H]1CCCC12CC2	2325760756	JFKXQXVQOKEMNU-ZDUSSCGKSA-N	298.386	2.652	0	50	CFAA	
Cc1cc(NC(=O)Cc2ccc(Br)cc2)no1	31717	IGNWCRMSZURUHA-UHFFFAOYSA-N	295.136	2.927	0	50	CFAA	
Cc1nnc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)s1	473963	AMTMACSENAYWOI-SSDOTTSWSA-N	297.767	2.906	0	50	CFAA	
CCN(CC)C(=O)c1cc2cc(Cl)ccc2oc1=O	619488	LYBGQOFLGZTMOC-UHFFFAOYSA-N	279.723	2.928	0	50	CFAA	
Cc1cc(Br)ncc1Br	2559923	WWJLJUAHQHXDGM-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
CCOCCCNC(=O)c1ccc(SC)cc1OC	2729783	JTJPRVFSKKZEQN-UHFFFAOYSA-N	283.393	2.574	0	50	CFAA	
C[C@H]1CN(C(=O)c2cc(F)c(F)cc2Cl)C[C@H](C)O1	3613312	KYLLOAGEXHTFRT-YUMQZZPRSA-N	289.709	2.868	0	50	CFAA	
CC(C)(C)c1ccc(C[C@H]2CN[C@H](C(=O)O)C2)cc1	4241505	JAAMSIHVMRHWTQ-OCCSQVGLSA-N	261.365	2.589	0	50	CFAA	
Cc1cccc(C)c1NC(=O)Cn1c(=O)oc2ccccc21	4842679	MWVXWTCHFJEMPV-UHFFFAOYSA-N	296.326	2.850	0	50	CFAA	
CC(C)CN(CC(C)C)C(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1	6697437	TZLAXYMOWGRVKH-CQSZACIVSA-N	296.455	2.774	0	50	CFAA	
O=C(NC1CCCCCC1)[C@@H]1CC(=O)N(C2CCCC2)C1	6729723	KRQYUNUEWAIJQN-CYBMUJFWSA-N	292.423	2.617	0	50	CFAA	
COc1ccccc1-c1ccc([C@@H](C)NCCN)cc1	423178237	IDRCRPXUGIUMFW-CYBMUJFWSA-N	270.376	2.972	0	50	CFAA	
C[C@H](CO)CN(Cc1ccccc1)C(=O)CCC1CC1	55369464	BQDNPJZSUWKLNN-AWEZNQCLSA-N	275.392	2.834	0	50	CFAA	
Cc1sc2ncnc(NC[C@@H](C)n3cncn3)c2c1C	65397802	VLIAKWSBUXKROY-MRVPVSSYSA-N	288.380	2.573	0	50	CFAA	
Cc1ccccc1CCC(=O)NCC[C@H]1CCCN(C)C1	67725856	OLTVASPHEKQQNK-MRXNPFEDSA-N	288.435	2.776	0	50	CFAA	
Cc1cc(C)cc(NC(=O)CNC(=O)c2ccccc2C)c1	20276128	VEDQPICGQVLUEV-UHFFFAOYSA-N	296.370	2.980	0	50	CFAA	
Cc1cc(C)c(CN(C)[C@H](C)C(=O)N(C)C)cc1C	65404040	QTWVZMPPZSJBPH-CQSZACIVSA-N	262.397	2.520	0	50	CFAA	
CC(C)c1ccc(N(C)C(=O)[C@H]2CC[C@@H](N)C2)cc1	236663787	XFJPXIJVOMWQCO-UONOGXRCSA-N	260.381	2.900	0	50	CFAA	
CCN1C[C@H](C)N(C(=O)c2sccc2C)C[C@H]1C	252511175	DRCNVAHSWYGGNJ-NEPJUHHUSA-N	266.410	2.611	0	50	CFAA	
O=C(O)CCc1ccc(NC(=O)[C@@H]2[C@H]3CCC[C@H]32)cc1	241795489	RZPKGXUIFOGYSC-NHAGDIPZSA-N	273.332	2.688	0	50	CFAA	
C[C@H]1C[C@H](NC(=O)N(C2CC2)[C@H](C)C2CC2)c2nccn21	334108008	ZNBWJNMRQWWDLQ-WDMOLILDSA-N	288.395	2.861	0	50	CFAA	
CC(C)NC[C@@H](O)COc1cccc2ccccc12	20240	AQHHHDLHHXJYJD-CQSZACIVSA-N	259.349	2.578	0	50	CFAA	biogenic,fda
COc1ccccc1CCNC(=O)c1ccoc1C	1055315	XQJNRQAFDFTLIU-UHFFFAOYSA-N	259.305	2.569	0	50	CFAA	
CCc1cc(N[C@@H]2C[C@H]3CC[C@@H]2C3)n2nccc2n1	72424790	NIRCSSOUDVMBIL-DMDPSCGWSA-N	256.353	2.892	0	50	CFAA	
Cc1nc(CC(C)C)c(C(=O)N2CCC[C@](C)(O)C2)s1	152951583	RXHHKTLTHNYXQS-HNNXBMFYSA-N	296.436	2.637	0	50	CFAA	
Cc1nccc(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)n1	334929300	ZXMGIQZRUVTHED-QWHCGFSZSA-N	271.295	2.666	0	50	CFAA	
C[C@@H](C(=O)O)N1CCC[C@@]2(CCCc3ccccc32)C1	262658884	NEAPOWDLFSOHJQ-GUYCJALGSA-N	273.376	2.830	0	50	CFAA	
CCc1cc2c(N3CCN4CCC[C@H]4C3)ncnc2s1	242389616	ZYUPFFVHIXMUKZ-NSHDSACASA-N	288.420	2.538	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1[C@@H]1C[C@@H]21	229855944	HQGWLWWXSRABAP-QNSZCRRISA-N	297.354	2.702	0	50	CFAA	
Cc1cc(CC(=O)N2CCCC[C@@H]2c2cc(C)on2)on1	222319365	OHNBSQZUTZKZPU-CQSZACIVSA-N	289.335	2.576	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccccc1Cl	239174058	PEZUNMPHVSMCGS-JSBGKLSNSA-N	299.757	2.898	0	50	CFAA	
COc1c(C)cc(-c2nc(N(C)C)ns2)cc1C	426730550	VXBPMUNBYFYSJP-UHFFFAOYSA-N	263.366	2.897	0	50	CFAA	
Cc1nc(C)c(C(=O)NCCCN(C)c2ccccc2)o1	97136937	QCWUFKIQDKBZQC-UHFFFAOYSA-N	287.363	2.548	0	50	CFAA	
COC(=O)Cc1ccc(-c2cccc(C(=O)OC)c2)cc1	97757160	SSDHFWAKZKGVNI-UHFFFAOYSA-N	284.311	2.856	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)N1CC[C@](C)(O)[C@H](C)C1	91952252	AXIDZWFBJQFRMY-BMIGLBTASA-N	281.783	2.881	0	50	CFAA	
CC(C)CN(Cc1cnn(C)c1)Cc1cscn1	244874924	XJTAANJFLLKMSG-UHFFFAOYSA-N	264.398	2.535	0	50	CFAA	
Cc1ccc(C)n1CC(=O)Nc1cc(Cl)ccn1	253395525	ALUUKZQDZOFSDM-UHFFFAOYSA-N	263.728	2.792	0	50	CFAA	
CCOCc1ccccc1CNC(=O)[C@@H]1O[C@@H](C)C[C@H]1C	252570815	XHVLOZCJYRSANT-DVOMOZLQSA-N	291.391	2.653	0	50	CFAA	
CC[C@@H]1COCCN1C(=O)[C@H]1C[C@]12CCc1ccccc12	253548539	CXKYCKXJVKPIPO-KYJSFNMBSA-N	285.387	2.528	0	50	CFAA	
CCN(C)C1(CN[C@@H]2CCCSC2)CCCC1	534584220	QDWNRGIPLOMTAM-CYBMUJFWSA-N	256.459	2.736	0	50	CFAA	
Cc1cccc(-c2cnc(N3CCC[C@H](O)C3)nc2)c1C	629758673	BXCRSHZHMSHTOZ-HNNXBMFYSA-N	283.375	2.722	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1CCNC1CSCCSC1	584901942	DKQVSNNWNCZKEL-BETUJISGSA-N	288.526	2.688	0	50	CFAA	
COc1ccc(-n2ncnc2[C@@H](C)N2CCCCC2)cc1	670455307	OGSNWAZSSJFCRK-CYBMUJFWSA-N	286.379	2.823	0	50	CFAA	
CC(C)CCC(=O)N1CCC(c2cc(C(=O)O)on2)CC1	1548598355	WQHFOMFPDOXVQI-UHFFFAOYSA-N	294.351	2.515	0	50	CFAA	
COc1cc(C)nc(N2CC3(CCC3)[C@@H]2c2cccnc2)n1	1548521422	BPBCZERSYQWSPD-HNNXBMFYSA-N	296.374	2.920	0	50	CFAA	
COC(=O)/C=C/CCNC(=O)CCc1ccc(Cl)cc1	1875311737	LWGOGCWREHVACJ-DUXPYHPUSA-N	295.766	2.508	0	50	CFAA	
C[C@H](NCC(C)(C)O)c1ccc(Cl)nc1Cl	1775990947	IEKSHUDUCSYQDL-ZETCQYMHSA-N	263.168	2.810	0	50	CFAA	
Fc1ccc(-c2noc(CC[C@H]3CCNC3)n2)cc1F	134612436	BCXPCSQHTUOPCX-VIFPVBQESA-N	279.290	2.557	0	50	CFAA	
Cn1nc2c(c1/C=C/c1cc(C(=O)O)ccn1)CCCC2	630950937	OLSYEFQYLAODEH-VOTSOKGWSA-N	283.331	2.563	0	50	CFAA	
CCn1c(C2CC2)nnc1N1CC[C@@H](Oc2ccccc2)C1	669080216	WUVFYISAHLDCMW-OAHLLOKOSA-N	298.390	2.833	0	50	CFAA	
Cc1cc(NCc2ccccc2CN2CCOCC2)ccn1	170597213	PRVLBBINLUEQKL-UHFFFAOYSA-N	297.402	2.834	0	50	CFAA	
CC[C@@H](c1ccccc1)c1nnc2n1CC[C@@H](C(=O)OC)C2	601043815	BXEIBUSBJXFFBU-KGLIPLIRSA-N	299.374	2.555	0	50	CFAA	
C[C@@H]1CCN(C(=O)CCc2cnccn2)c2c(O)cccc21	281621934	PKQHKRDDXRTDAJ-GFCCVEGCSA-N	297.358	2.655	0	50	CFAA	
Cc1onc(C2CC2)c1C(=O)N1CCO[C@H](C2CCC2)C1	569811811	QODKUMMFDCKQOY-ZDUSSCGKSA-N	290.363	2.502	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2cncc(Cl)c2)c1CC	1506402491	PECDIAPLPXNYNM-UHFFFAOYSA-N	292.770	2.846	0	50	CFAA	
COc1cc(CN(C)C[C@H](C)CN2CCCC2)ccc1F	1506396218	BEPSRSZSQLJGGD-AWEZNQCLSA-N	294.414	2.998	0	50	CFAA	
CCCCN(Cc1ccc(C)cc1)C(=O)c1ncc[nH]c1=O	1506424111	ZAHLCOJCMHPOQL-UHFFFAOYSA-N	299.374	2.521	0	50	CFAA	
CCCC[C@H]1C=CCN1C(=O)c1cccnc1NC	1506426331	GFKKERVJZLUTRQ-LBPRGKRZSA-N	259.353	2.694	0	50	CFAA	
COc1ccc(F)cc1CN1CC[C@](O)(C2CC2)[C@@H](C)C1	219901327	XQRHKLSZDILJOE-YVEFUNNKSA-N	293.382	2.817	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)c1cccc(-c3ncc[nH]3)c1)C2	1772819244	HRIATUOFGYCYMN-XJKSGUPXSA-N	267.332	2.559	0	50	CFAA	
Cc1ccccc1CC[C@H]1CCCN(S(C)(=O)=O)C1	11764684	BXRAFMGNZOTVSK-CQSZACIVSA-N	281.421	2.599	0	50	CFAA	
Cc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccccc1	13723649	ZRPSNVVQLZUVPM-UHFFFAOYSA-N	292.342	2.852	0	50	CFAA	
O=c1[nH]c2ccc(NC/C=C/c3ccccc3)cc2[nH]1	4450507	MTDRZHICCPMLQM-QPJJXVBHSA-N	265.316	2.982	0	50	CFAA	
Cc1ncsc1CN1CCC[C@@H](c2ccn[nH]2)C1	205680132	PGSOWPUBMLNVJS-LLVKDONJSA-N	262.382	2.554	0	50	CFAA	
O=C(N[C@H]1CC[C@@H](c2ccccc2F)C1)c1cnns1	334178762	AHBFTKCRYRHPGT-ZJUUUORDSA-N	291.351	2.743	0	50	CFAA	
CC1(C)[C@H](C(F)(F)F)CCN1C(=O)c1csc(O)n1	334195735	XMQAOTFFMIPIJG-SSDOTTSWSA-N	294.298	2.652	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3)n2C)C1	134042324	FNAOCPGAYIGZIK-OAHLLOKOSA-N	297.402	2.516	0	50	CFAA	
O=C(O)c1ccc(/C=C2\SC(=S)N=C2O)cc1	16990899	CEGWYNRNQDQLNJ-YVMONPNESA-N	265.315	2.714	0	50	CFAA	in-vitro
Cc1ncc(NCc2ccc(CC(C)C)nc2)cn1	902204316	HILZMRVZVXLQMS-UHFFFAOYSA-N	256.353	2.991	0	50	CFAA	
Cc1ccc(Cn2cc([C@H](O)Cc3ccccc3)nn2)o1	849143008	SVLVORRDGWQWFZ-MRXNPFEDSA-N	283.331	2.504	0	50	CFAA	
CCc1ccc(CN[C@@H]2COc3ccccc3C2)o1	20996689	OAOQDVHRTYGGDB-ZDUSSCGKSA-N	257.333	2.935	0	50	CFAA	
Cn1cncc1CNC[C@H]1CCCCN1Cc1ccccc1	237933675	KBTJMTNQCIPPAQ-QGZVFWFLSA-N	298.434	2.564	0	50	CFAA	
Cc1nc(CN2CCO[C@H](c3cccs3)C2)c(C)o1	660005758	VPVUOHIQKUSAHT-ZDUSSCGKSA-N	278.377	2.926	0	50	CFAA	
COc1cccc(-n2nc3c(C)nnc(C)c3c2C)c1	12321777	YDLSRUPTMMJAAA-UHFFFAOYSA-N	268.320	2.749	0	50	CFAA	
C[C@@H](CCc1ccc(O)cc1)N(C)c1nccc2nccn12	2325775635	VCHHYEZCFOTMGT-ZDUSSCGKSA-N	296.374	2.892	0	50	CFAA	
CCCCOc1ccc(C(=O)N[C@]2(C)CC[C@@H](O)C2)cc1	2325893853	SJQJZIZMWSEHSN-RHSMWYFYSA-N	291.391	2.899	0	50	CFAA	
COc1ccccc1NC(=O)c1c(OC)cccc1OC	29536	MLTGXHQXTKPWQT-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
Nc1c(C(=O)C2CC2)sc2nc3c(cc12)CCC3	35000	MXNDLBXVKZKIKI-UHFFFAOYSA-N	258.346	2.960	0	50	CFAA	
Cc1ccc2nsnc2c1NC(=O)c1ccco1	377564	JJSLOBVOOBHEMR-UHFFFAOYSA-N	259.290	2.845	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2cc(C)ccc2O)c1	450469	TVBNYPDOBAZHPD-UHFFFAOYSA-N	285.299	2.878	0	50	CFAA	
CCc1cc2c(NC[C@H]3CCCO3)ncnc2s1	572919	LKFROTKIHSCCSP-SECBINFHSA-N	263.366	2.845	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(Cl)s1)[C@H]1CCCO1	1052175	XFKZUYGPQMBHEA-HTQZYQBOSA-N	259.758	2.699	0	50	CFAA	
C[C@@H]1[C@@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	2527158	QQCOVXZKKNSHFI-YPMHNXCESA-N	277.320	2.508	0	50	CFAA	
CN(C)S(=O)(=O)Nc1ccc2c(c1)oc1ccccc12	4109038	OQQMIIPDUIXWLT-UHFFFAOYSA-N	290.344	2.804	0	50	CFAA	
Nc1cc(C(F)(F)F)ccc1OC[C@@H]1CCCO1	4182308	UZYVSGKKNNISCT-VIFPVBQESA-N	261.243	2.845	0	50	CFAA	
COc1ccccc1N[C@@H](C)C(=O)Nc1nccs1	7467757	YHYSMONWIJXLKW-VIFPVBQESA-N	277.349	2.591	0	50	CFAA	
CC(C)COc1cc(=O)nc(SCC(C)C)[nH]1	8579001	NECLRDALZRBRGA-UHFFFAOYSA-N	256.371	2.553	0	50	CFAA	
Oc1nc(Cl)nc2c(Br)cccc12	26899520	JSFQZYFLOYNXQM-UHFFFAOYSA-N	259.490	2.751	0	50	CFAA	
O=Cc1ccc(Cl)c(I)c1	66054534	ARCZAXXTPLCEMP-UHFFFAOYSA-N	266.465	2.757	0	50	CFAA	
O=C1CC[C@@H](NCCCc2ccco2)CCN1CC1CC1	1506396557	VAUYETYPTDGBGV-OAHLLOKOSA-N	290.407	2.593	0	50	CFAA	
CCOCc1ncc2c(n1)CCN2c1ccccc1	65466403	SJWBILRDFDGFKL-UHFFFAOYSA-N	255.321	2.707	0	50	CFAA	
O=C(N[C@H]1CCCC[C@H]1C(=O)O)OCc1ccccc1	4262528	RPJMLWMATNCSIS-OLZOCXBDSA-N	277.320	2.556	0	50	CFAA	biogenic
CCCOc1ccccc1CN1CC[C@@H](COC)C1	216029507	AUBPPGSEGNCQEL-CQSZACIVSA-N	263.381	2.944	0	50	CFAA	
O=S(=O)(Nc1cccc(Cl)c1)C(F)(F)F	39399738	MXLHOBVHWWPJNL-UHFFFAOYSA-N	259.636	2.602	0	50	CFAA	
O=C(Cn1ccc2ccccc21)N=c1[nH]c2ccccc2[nH]1	32090648	FYEWBURFMNNKPU-UHFFFAOYSA-N	290.326	2.578	0	50	CFAA	
c1nc2n(n1)C[C@@H](NCc1ccc(C3CCC3)cc1)CC2	339239171	RCZPLBXXFAJBHZ-INIZCTEOSA-N	282.391	2.650	0	50	CFAA	
C[C@H](Cn1cccn1)n1cnc2cc(Cl)ccc2c1=O	32603558	YIAUKFFBMOPMPI-SNVBAGLBSA-N	288.738	2.508	0	50	CFAA	
Cc1cc[nH]c1C(=O)N1C[C@@H](C)C(=O)N(C)c2ccccc21	373897504	BXYHAMQOVYFFBS-GFCCVEGCSA-N	297.358	2.582	0	50	CFAA	
Cc1ncc(C(=O)N2CCC[C@H](CC(F)(F)F)C2)[nH]1	335486583	HXVMAIINTLHCSA-SECBINFHSA-N	275.274	2.523	0	50	CFAA	
CCCC[C@@H](O)C(=O)NCC1CCC(CC)CC1	241124202	JGIGUNDVNTWPKX-JXQTWKCFSA-N	255.402	2.870	0	50	CFAA	
O=C(N1CCOCC1)N1CCCC[C@@H]1c1ccc(F)cc1	72122348	IDMDMWOASWJJJR-OAHLLOKOSA-N	292.354	2.805	0	50	CFAA	
Cc1nc(Nc2ccc(F)cc2F)ncc1C(=O)O	134337480	KYXZZTNMAAKFIC-UHFFFAOYSA-N	265.219	2.505	0	50	CFAA	
c1ccc(-c2nnnn2C[C@@H]2CCC3(CCCCC3)O2)nc1	286409779	CNYRGRGXZARNLL-ZDUSSCGKSA-N	299.378	2.617	0	50	CFAA	
CC(C)(C)O[C@@H]1[C@]23CC=CC[C@]2(CC3)CS1(=O)=O	45027642	KGWMOTLWAJJQAU-FPMFFAJLSA-N	270.394	2.673	0	50	CFAA	
O=C(Nc1ccc2scnc2c1)C1CCOCC1	195385629	VWVFXEAJGUTOOX-UHFFFAOYSA-N	262.334	2.661	0	50	CFAA	
CCN1CCC[C@H](N2CCC[C@H](CN3CCCCC3)C2)C1	42496496	GNIWFILOVKJHGZ-MSOLQXFVSA-N	293.499	2.669	0	50	CFAA	
NC(=O)c1ccc(-c2cc(F)cc3cccnc23)o1	426360167	NFHSPKVLVIRAQO-UHFFFAOYSA-N	256.236	2.733	0	50	CFAA	
COc1ccc(CN2CC[C@@H](O)C23CCCC3)cc1	292722859	MCDJPHCPIZNOGL-OAHLLOKOSA-N	261.365	2.575	0	50	CFAA	
Cc1cc([C@H](C)NC(=O)N[C@@H](C)c2nc[nH]n2)c(C)s1	182341861	IIUIJFVZGQQKCW-IUCAKERBSA-N	293.396	2.604	0	50	CFAA	
Cc1nc(NCc2cccc(-c3ccccn3)c2)n(C)n1	162445309	STKXYVGYXOEZFY-UHFFFAOYSA-N	279.347	2.798	0	50	CFAA	
O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)cn1	98214017	AGUXTOJVZXLXKC-UHFFFAOYSA-N	270.210	2.648	0	50	CFAA	
Cc1ccc2c(C)c(C(=O)N[C@@H](C)c3nncn3C)oc2c1	91876701	NUERAPWXMQAJLU-NSHDSACASA-N	298.346	2.669	0	50	CFAA	
CCCc1ccc([C@H](C)NC(=O)c2cnc(NC)nc2)cc1	97745126	SFUYZAJZHWZIGE-LBPRGKRZSA-N	298.390	2.962	0	50	CFAA	
CCN(Cc1cnn(CC)c1)C(=O)c1ccc(C)nc1C	244900007	ZUGMKVBLHYYLOY-UHFFFAOYSA-N	286.379	2.577	0	50	CFAA	
Cc1ccc2nc(CN3CC(N4CCCC[C@@H]4C)C3)[nH]c2c1	244691714	JHYKSOZYIJFTBV-AWEZNQCLSA-N	298.434	2.930	0	50	CFAA	
COc1ccccc1CCc1ccccc1OCCN	601008696	SRDFLYODCFALSW-UHFFFAOYSA-N	271.360	2.818	0	50	CFAA	
Cc1cc(F)ccc1N1CCC(NCc2cc[nH]n2)CC1	534582528	STKWBEHPLVUJCP-UHFFFAOYSA-N	288.370	2.616	0	50	CFAA	
Cc1n[nH]cc1-c1ccc(O[C@@H](C)C(=O)O)c(Cl)c1	534634899	VLXIOKQKZAYDEK-QMMMGPOBSA-N	280.711	2.890	0	50	CFAA	
CCN(C)C1(CNc2nc(C)nc(O)c2Cl)CCCC1	534647362	UDKHXVRVFXINAW-UHFFFAOYSA-N	298.818	2.820	0	50	CFAA	
O=C(NC1CCC1)[C@H]1C[C@@H](c2ccccc2)N2CCC[C@H]12	299791988	DCRZOUZMKHTQEQ-BBWFWOEESA-N	284.403	2.881	0	50	CFAA	
O=C(NC[C@@H]1CCCN(Cc2ccoc2)C1)c1ccco1	828188873	IIJCXAVESLMCEM-ZDUSSCGKSA-N	288.347	2.515	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2cccnc2C)c(C)s1	584890308	GROKVLVAATVFCH-SECBINFHSA-N	275.377	2.954	0	50	CFAA	
COC(=O)c1ccc(-c2cccc(C(=O)O)c2)c(F)c1	65339825	YTSVKVNTVUOEML-UHFFFAOYSA-N	274.247	2.978	0	50	CFAA	in-vitro
CN(Cc1cnc(-c2cccs2)nc1)C[C@H]1CCOC1	670454158	XFMMWGLSOAZRMB-GFCCVEGCSA-N	289.404	2.673	0	50	CFAA	
OC[C@H]1CN(Cc2cnc3ccc(F)cn23)c2ccccc21	1875332449	RYCNHNVESUQUKW-GFCCVEGCSA-N	297.333	2.570	0	50	CFAA	
CC(C)(F)C(=O)Nc1nc2cc3c(cc2s1)OCO3	1875335426	INVJMHOPVQDLMY-UHFFFAOYSA-N	282.296	2.712	0	50	CFAA	
C[C@@H]1[C@@H](NCc2cccc(-c3cnco3)c2)CCN1C	1875319657	MPBSFPVOWVGCPJ-DOMZBBRYSA-N	271.364	2.524	0	50	CFAA	
Cc1cc(NC(=O)N2CCCc3occc3C2)on1	1875259067	UJBIRWOSWMDRQB-UHFFFAOYSA-N	261.281	2.556	0	50	CFAA	
O=Cc1ccn(C(F)(F)[C@@H](F)OC(F)(F)F)c1	1775956610	RJJMAIOZJHKPSF-LURJTMIESA-N	261.121	2.682	0	50	CFAA	
C=CC(=O)Nc1ccccc1Sc1nncs1	1775997121	AFHWUYWOKVVQBW-UHFFFAOYSA-N	263.347	2.814	0	50	CFAA	
CC(C)[C@@H]1C[C@H](N2CCCC2)CN1C(=O)[C@H](C)C1CC1	1412784565	HNWJGSDQYYCJKC-KBMXLJTQSA-N	278.440	2.754	0	50	CFAA	
Cc1c(C(=O)Nc2cnns2)oc2ccccc12	170603825	RFRNGMJXMFFLGB-UHFFFAOYSA-N	259.290	2.845	0	50	CFAA	
COC[C@H](NC(=O)c1ccc(Cl)cc1C)[C@@H]1CCCO1	279532427	ROVOLENKCCBMGQ-KBPBESRZSA-N	297.782	2.572	0	50	CFAA	
Cc1ncc(CN(C)Cc2cnc[nH]2)n1-c1ccccc1	585102499	RWNOONHIWAJMOT-UHFFFAOYSA-N	281.363	2.536	0	50	CFAA	
c1ccc(N2CCO[C@@H](CSC3CCOCC3)C2)cc1	585118837	DUEZUSGAWFGZFN-OAHLLOKOSA-N	293.432	2.804	0	50	CFAA	
O=C(Cc1cc(-c2ccccc2)on1)Nc1ccsn1	1597912872	XJWVIVLLZKVCSE-UHFFFAOYSA-N	285.328	2.979	0	50	CFAA	
O=c1nc(-c2ccccc2)on1Cc1cc(F)ccc1F	225395696	GSBAIDMSBOLLRL-UHFFFAOYSA-N	288.253	2.830	0	50	CFAA	
CCOC[C@H](C)OC(=O)c1cccc2ncccc12	190750855	URGNVNNAUSHUDB-NSHDSACASA-N	259.305	2.817	0	50	CFAA	
Cc1cccnc1CN1CCC[C@@H]1c1ccc(N(C)C)nn1	643708563	ZMMPMTRDXYZDMO-MRXNPFEDSA-N	297.406	2.583	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CC(CN(C)C)C3)c2c1	564830051	NRQWSNVAHJNQRW-UHFFFAOYSA-N	286.375	2.629	0	50	CFAA	
CS[C@@H]1CCCC[C@H]1NC(=O)c1onc2c1CCCC2	597811942	LSZJNSFAKYAQPK-CHWSQXEVSA-N	294.420	2.957	0	50	CFAA	
O=S(=O)(NC1CCCCC1)c1cc(F)ccc1F	6731055	SXKCGCXYMDQYFT-UHFFFAOYSA-N	275.320	2.576	0	50	CFAA	
CCc1noc(NC(=O)c2scc3c2OCCO3)c1C	1529161567	LJJDPGTZYNILDL-UHFFFAOYSA-N	294.332	2.630	0	50	CFAA	
O=C(NCCC1=CCCCC1)C(=O)Nc1ccc(F)cc1	3003044	LDILNQOOUMFAIJ-UHFFFAOYSA-N	290.338	2.771	0	50	CFAA	
O=C(N[C@@H]1CC12CCOCC2)N1CCC2(CCCCC2)C1	334690988	YVLZQYWUHWLSFQ-CQSZACIVSA-N	292.423	2.921	0	50	CFAA	
CCC[C@H]1CCCC[C@@H]1NC(=O)NC1CCN(C)CC1	590631091	IVCRBXUYHIZFAM-ZFWWWQNUSA-N	281.444	2.739	0	50	CFAA	
Cc1nc2cc(-c3cc(C(N)=O)ccn3)ccc2s1	1243935156	RCCWZDQNQHIDAA-UHFFFAOYSA-N	269.329	2.766	0	50	CFAA	
CN(CCCCC(=O)O)[C@@H]1CCc2ccccc2C1	181563782	GRPAKKUAAHFZKZ-OAHLLOKOSA-N	261.365	2.731	0	50	CFAA	
COC(=O)c1ccc([C@H](C)N2CC[C@H]3[C@H](C2)C3(F)F)o1	328596049	POITZLWPEFUURS-GUBZILKMSA-N	285.290	2.714	0	50	CFAA	
Cc1nc(-c2ccc3cccc(F)c3n2)n([C@@H]2CCOC2)n1	2100547377	IDJUEMAQIIUREA-GFCCVEGCSA-N	298.321	2.902	0	50	CFAA	
O=C(O)CCC(=O)Nc1cc(Cl)cc(Cl)c1	125136	AKKPXGYDZXXJLI-UHFFFAOYSA-N	262.092	2.797	0	50	CFAA	
O=S(=O)(c1ccccc1)c1cccc2nsnc12	188936	RLYSJYJIGOOGJJ-UHFFFAOYSA-N	276.342	2.524	0	50	CFAA	
COc1nc(C)ccc1-c1noc(-c2ccco2)n1	387930	CWWOHKJSFMAKHS-UHFFFAOYSA-N	257.249	2.709	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1	425643	HOXPSVKWIOYNPW-SECBINFHSA-N	288.303	2.599	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)nnn2C	619278	LBTDPRQVAPEDGK-LLVKDONJSA-N	292.342	2.560	0	50	CFAA	
CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@H]1Cc1ccccc1	4776918	SSFSOCPIIFUION-HNNXBMFYSA-N	294.358	2.675	0	50	CFAA	
COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC(C)(C)C	4814359	LWJVFLZWYRZSQV-UHFFFAOYSA-N	298.770	2.835	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSC(=N)N	4017592	UULDNRPGJFTOQX-GMTAPVOTSA-N	272.414	2.617	0	50	CFAA	
O=C(CNc1ccc(F)cc1)N1CCc2ccccc21	7971646	LVIPNXASHARWCP-UHFFFAOYSA-N	270.307	2.827	0	50	CFAA	
Cc1ccc(-c2csc(N3CCNCC3)n2)cc1	8816504	ILARXIZEOAQJGO-UHFFFAOYSA-N	259.378	2.528	0	50	CFAA	
COc1cccc2c(C)cc(N[C@H]3CCCCNC3=O)nc12	23634087	NVYWVXCPTYOQFJ-ZDUSSCGKSA-N	299.374	2.632	0	50	CFAA	
CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccccc1	9280548	BLTJXHMXPMPPBX-CABCVRRESA-N	281.311	2.682	0	50	CFAA	
CCc1csc([C@@H]2CCCN(CCCC(=O)O)C2)n1	116389649	QDIBRGVIQFNGEU-LLVKDONJSA-N	282.409	2.750	0	50	CFAA	
OCC[C@H]1CN(CC2CCCCC2)CCN1C1CCCC1	20419344	CHTBCENFLGVKFC-SFHVURJKSA-N	294.483	2.878	0	50	CFAA	
COCCOc1cccc(NC(=O)Cc2ccccc2)c1	10155063	FRWNEMMEQYNNDQ-UHFFFAOYSA-N	285.343	2.893	0	50	CFAA	
C[C@]1(NC(=O)c2ccc3cc[nH]c3n2)CC=CCC1	333696921	DGWMLDUXKALENQ-HNNXBMFYSA-N	255.321	2.792	0	50	CFAA	
O=C(CCc1cnc[nH]1)N1CCc2cccc(Cl)c2C1	335131001	PCENRXJNZDWKKV-UHFFFAOYSA-N	289.766	2.581	0	50	CFAA	
C[C@H](CNC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)O	237501022	PWCBJCPRFZAVNZ-SECBINFHSA-N	291.278	2.536	0	50	CFAA	
CCCc1cnc(C)nc1N1CCC[C@H](c2ccn[nH]2)C1	67757736	FODNGPHJKFDZIV-AWEZNQCLSA-N	285.395	2.845	0	50	CFAA	
COc1cccc(OCC(=O)N2CC[C@H](CC(C)C)C2)c1	67909734	WCBAFFSWQQEXHC-CQSZACIVSA-N	291.391	2.969	0	50	CFAA	
CN1CCC[C@@]2(CCN(C(=O)[C@@H]3CCc4ccccc43)C2)C1	334207075	JLHDFNDMNSWDLP-IEBWSBKVSA-N	298.430	2.661	0	50	CFAA	
COC(=O)c1sccc1NC(=O)NC1CCCCC1	473913	RQWRBEHMMJHPMT-UHFFFAOYSA-N	282.365	2.989	0	50	CFAA	
CC(=O)Cn1nc(C)c(-c2cccc(NC(C)=O)c2)c1C	32537251	FXCODCRDYRCYTL-UHFFFAOYSA-N	285.347	2.714	0	50	CFAA	
Cc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)c2c1CCC2	3872880	VFIDUCMKNJIJTO-CJNGLKHVSA-N	277.408	2.610	0	50	CFAA	biogenic,in-vitro
Cn1ccnc1-c1ccc(-c2cc(F)ccc2F)nn1	216133357	IANVZDYVIMFZML-UHFFFAOYSA-N	272.258	2.822	0	50	CFAA	
C[C@]1(CNC(=O)c2ccc3c(c2)CCCC3)CCCO1	123961549	WXRVQRDKZJYCBV-QGZVFWFLSA-N	273.376	2.864	0	50	CFAA	
O=C(Cc1ccc(O)c(F)c1)N1C[C@@H]2CCC[C@H](C2)C1	216032399	BEDXDGMKAYPIOF-CHWSQXEVSA-N	277.339	2.722	0	50	CFAA	
O=C(C[C@H]1CCCN1)N1CCCC[C@@H]1Cc1ccccc1	361699568	GXFIFLYDOHDWHH-IAGOWNOFSA-N	286.419	2.752	0	50	CFAA	
Cc1ccncc1C(=O)N1CCc2c(F)cccc21	336377094	WESYQFCWFAFWEU-UHFFFAOYSA-N	256.280	2.732	0	50	CFAA	
CC(C)Cc1ccc(CN2CC[C@@](F)(CO)C2)cc1	338625660	JHUWDHNJNAPYEH-INIZCTEOSA-N	265.372	2.791	0	50	CFAA	
CCOC(=O)CN1CCC[C@@H]1c1nc2ccc(C)cc2[nH]1	72148991	GULXZNYQZNXITP-CQSZACIVSA-N	287.363	2.571	0	50	CFAA	
O=C(O)CCN1CCC[C@@]2(CCCc3ccccc32)C1	262662209	OEBJQVQNAKEHFJ-KRWDZBQOSA-N	273.376	2.831	0	50	CFAA	
C[C@@H]1CC(=O)c2c(OCC3(C)COC3)ccc(F)c21	607759507	KPQDHSHCJPBEAS-SECBINFHSA-N	264.296	2.931	0	50	CFAA	
Cn1cc(NC(=O)N2CCC[C@@H]2c2ccccc2)ccc1=O	194759991	MBESQKIOYCUHEE-OAHLLOKOSA-N	297.358	2.754	0	50	CFAA	
Cn1ccnc1[C@@H](NC(=O)/C=C/c1ccccc1)C1CC1	223787962	GYJAGJVEXHXKOZ-JCVNQNCUSA-N	281.359	2.701	0	50	CFAA	
NC[C@H]1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1	178574514	MTOKPAQRZUODEP-ZYOFXKKJSA-N	298.308	2.526	0	50	CFAA	
Nc1nc(NCCc2ccccc2)nc2ccccc12	41146466	LYXBXJJLGQBOGD-UHFFFAOYSA-N	264.332	2.867	0	50	CFAA	
Cc1nc(-c2ccc(F)cc2F)c2cnn(C)c2n1	426534067	OFPNNTKSMQKXSM-UHFFFAOYSA-N	260.247	2.617	0	50	CFAA	
C[C@](O)(CC(=O)N1CCCc2occc2C1)c1ccccc1	292991152	KHFYFCCZNWEHGQ-SFHVURJKSA-N	299.370	2.852	0	50	CFAA	
Cc1ccc([C@H]2CN(C[C@H]3CCCO3)CCO2)c(C)c1	253618282	UGJUIYIUYQFXCM-NVXWUHKLSA-N	275.392	2.856	0	50	CFAA	
Cc1ccccc1C1(C(=O)N2CCC[C@@H]([C@H](C)N)C2)CC1	299739050	JVIXCXOHFIKRBR-LSDHHAIUSA-N	286.419	2.612	0	50	CFAA	
Cc1ccnc([C@H](NC(=O)c2ccoc2)C2CC2)c1	534656041	JPTJVWLPTPHYIF-CQSZACIVSA-N	256.305	2.864	0	50	CFAA	
NC[C@@H]1CCCCN1C(=O)NCc1ccc(F)cc1Cl	827267961	DMRUUUQIMAYOOH-LBPRGKRZSA-N	299.777	2.502	0	50	CFAA	
Cc1nc2ccnn2c(C)c1C(=O)N1C[C@@H](C)CC[C@H]1C	270451935	CIIHYIDOADUCAC-WDEREUQCSA-N	286.379	2.607	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NCc1nonc1C)CCCO2	872135282	DJYHFMKYDZJHHW-ZDUSSCGKSA-N	273.336	2.690	0	50	CFAA	
O=C(O)c1cc2ccccc2n1Cc1cccnc1F	1875304688	RAAMZKZUYIHIJJ-UHFFFAOYSA-N	270.263	2.922	0	50	CFAA	
CCc1nc(Cc2noc(-c3coc(C)n3)n2)cs1	952876204	GGTGJGREQWUMPA-UHFFFAOYSA-N	276.321	2.643	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)C)c1nc(-c2cccc(O)c2)no1	1875258371	UXJQLZSJTNJPQK-SECBINFHSA-N	289.335	2.666	0	50	CFAA	
Nc1nc(CCCN[C@@H]2CCc3ccccc3C2)cs1	952869021	GJHKSLAQBSYFJO-CQSZACIVSA-N	287.432	2.805	0	50	CFAA	
O=C(NC[C@H](O)c1cncs1)[C@@H]1C[C@H]1C1CCCCC1	1775984883	FVWHRQQPLPJJHO-XQQFMLRXSA-N	294.420	2.509	0	50	CFAA	
O=C(NCc1ncccn1)N1CCC[C@H]1c1ccsc1	1364746383	WPYULPKQQASMMU-LBPRGKRZSA-N	288.376	2.585	0	50	CFAA	
COC(=O)c1ccccc1CCSC1=NCCS1	186349138	XKHRGCZMAIINIC-UHFFFAOYSA-N	281.402	2.852	0	50	CFAA	
C[C@@H]1OCCC[C@@H]1C(=O)N(C)c1ccc(Cl)cn1	191899496	JGIIWEKLBNOKGL-ONGXEEELSA-N	268.744	2.513	0	50	CFAA	
COc1cc(SC)ccc1NC(=O)N[C@H]1C[C@H]1C	192676125	NJCKSHLVVINDAG-KCJUWKMLSA-N	266.366	2.947	0	50	CFAA	
COC(=O)c1oc([C@H](C)N2CCC[C@@H]([C@@H](C)O)C2)cc1C	195549439	OHTOEJUPYIGBJZ-YNEHKIRRSA-N	295.379	2.528	0	50	CFAA	
C[C@@H]1CC[C@@H](NC(=O)NCc2noc3c2CCCC3)C1	575603227	VDTROMFOQBPWCG-GHMZBOCLSA-N	277.368	2.541	0	50	CFAA	
Cc1noc(NC(=O)[C@@H]2CCOC2)c1-c1ccccc1	1506410763	WYHAEHABSYWZBP-GFCCVEGCSA-N	272.304	2.625	0	50	CFAA	
Cc1ncc(CN[C@H](C)c2cc(Br)ccn2)o1	1857531761	PDGFFWYCDNRSQS-MRVPVSSYSA-N	296.168	2.991	0	50	CFAA	
C[C@@H](NC(=O)CN1CCCC1)C12CC3CC(CC(C3)C1)C2	5043840	SHPNFGBQDWCUCX-ZZFFKQLHSA-N	290.451	2.803	0	50	CFAA	
CN(C)c1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1	5404080	OKNZDOCGFGZFJL-UHFFFAOYSA-N	299.326	2.838	0	50	CFAA	
O=C(O)Cc1c[nH]c2c(Br)cccc12	11920386	XYQBUBGQOKPXBN-UHFFFAOYSA-N	254.083	2.558	0	50	CFAA	
COc1ccccc1/C=C/CN1CCCC[C@@H]1CO	16663073	PWTNKKDAYSEBFQ-PMGBHYCQSA-N	261.365	2.555	0	50	CFAA	
c1ccc2c(CNCCCN3CCOCC3)cccc2c1	19702001	PQWXUENECVQTEI-UHFFFAOYSA-N	284.403	2.652	0	50	CFAA	
Cc1noc(C)c1CNC(=O)c1ccc2ncccc2c1	169751115	FQDHQSUWXVSAEN-UHFFFAOYSA-N	281.315	2.770	0	50	CFAA	
COC[C@H](Nc1ncnc2ccc(C)nc12)c1ccccn1	1857733355	GUABBCYTJOHPJV-AWEZNQCLSA-N	295.346	2.528	0	50	CFAA	
Cc1ccc(-c2cc(NC(=O)Nc3ccon3)[nH]n2)o1	252498694	RIRAPLWNXWCFAS-UHFFFAOYSA-N	273.252	2.610	0	50	CFAA	
CC1(C)C[C@H]1C(=O)Nc1cnn(-c2ccccc2)c1	161574782	VIVCZLJLXUHMFB-ZDUSSCGKSA-N	255.321	2.857	0	50	CFAA	
O=C(Nc1ccccc1N1CCCC1)c1cccnc1	211866	MKWFEYASOAXCTM-UHFFFAOYSA-N	267.332	2.934	0	50	CFAA	
CN(C[C@H](O)COCc1ccccc1)C1CCCCC1	5674901	NWHQDHLGPCUEJD-KRWDZBQOSA-N	277.408	2.829	0	50	CFAA	
Cn1c(Cl)cnc1CNc1nnc(C(F)(F)F)s1	253416069	VEWVGIWXVKBRHT-UHFFFAOYSA-N	297.693	2.556	0	50	CFAA	
N=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1	4482259	SFHIAFGYGLAKBJ-VMPITWQZSA-N	272.251	2.844	0	50	CFAA	
COc1ccccc1NC(=O)CC(=O)c1ccccc1	52867	FTYSHTGKLFLKRX-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
O=C(COc1ccc(Br)cc1)NC1CCCC1	146560	MOMONXHVCJFSDA-UHFFFAOYSA-N	298.180	2.887	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1	209619	DZLDMWHRLSFSIJ-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
COc1nn(-c2ccccc2)c(=O)c(Cl)c1Cl	272742	DMXHASBZHCCQSD-UHFFFAOYSA-N	271.103	2.548	0	50	CFAA	
Cc1c(C=O)c2ccccc2n1CC(=O)NC(C)(C)C	612822	YNVXKEHNCDHRSF-UHFFFAOYSA-N	272.348	2.677	0	50	CFAA	
C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)O	2526125	OINRZNVTDBJWDL-RXMQYKEDSA-N	279.517	2.954	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@H]1CN1CCCC1	2580990	JXLXDVBJLMHKSG-INIZCTEOSA-N	288.391	2.883	0	50	CFAA	
CCCCCOc1ccc(NS(C)(=O)=O)cc1	4719236	UMUXXWFGYSFSPL-UHFFFAOYSA-N	257.355	2.627	0	50	CFAA	
Cc1nn(-c2n[nH]c(C)c2Br)c(C)c1C	6473739	JRICDWFFLRTEER-UHFFFAOYSA-N	269.146	2.592	0	50	CFAA	
Cc1cnn(C(=S)NCc2ccc(Cl)cc2)c1	6492363	ZUJCUEIOIFKOOY-UHFFFAOYSA-N	265.769	2.768	0	50	CFAA	
COCc1nnc2sc(/C=C/c3ccccc3)nn12	6669557	JDHFHFMNOFZQQR-BQYQJAHWSA-N	272.333	2.503	0	50	CFAA	
C[C@@]1(c2ccccc2)CCCN(C(=O)c2cncc(O)c2)C1	113442896	ATYAGODYMHBFBO-GOSISDBHSA-N	296.370	2.981	0	50	CFAA	
Cc1cccc(C(=O)NCCC(=O)N2CCCCCC2)c1	9300100	JEZHHWUWWCDGHV-UHFFFAOYSA-N	288.391	2.518	0	50	CFAA	
CN1CCC(NC(=O)Nc2cccc(Cl)c2)CC1	23623316	MICLGHCQEMCZSF-UHFFFAOYSA-N	267.760	2.556	0	50	CFAA	
Cc1cc(N2CCN(C)CC2)nc2cc3c(cc12)CCC3	23634675	FAKDUJBQLZRDPU-UHFFFAOYSA-N	281.403	2.784	0	50	CFAA	
ClC1=CC[C@@H]2CN(CCN3CCCCC3)C[C@@H]2C1	20262778	VBAVWASTSFNHBO-KGLIPLIRSA-N	268.832	2.937	0	50	CFAA	
Cc1nc2ccncc2cc1-c1nc(C2CC2)no1	20598329	ZPVCOJJUOLMJJU-UHFFFAOYSA-N	252.277	2.866	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1CCNc1nc[nH]c2ncnc1-2	358223580	MQARTNUOLCMTDC-GHMZBOCLSA-N	259.357	2.933	0	50	CFAA	
Cc1nc(CN(C)Cc2ccc([C@@H]3CCCCO3)o2)no1	67561792	UPSOOUWAKHYVPJ-ZDUSSCGKSA-N	291.351	2.845	0	50	CFAA	
CCOC(=O)c1nnc(Cc2cc(F)cc(Cl)c2)o1	67630675	UHMYCVWUHUIUKA-UHFFFAOYSA-N	284.674	2.630	0	50	CFAA	
c1cnc2c(-c3ccc(-c4ccn[nH]4)cc3)cnn2c1	67975327	YSFOLJPGNIUQEL-UHFFFAOYSA-N	261.288	2.786	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)C1CCN(CC)CC1	65497436	PACKGWOANMLRMC-INIZCTEOSA-N	261.413	2.949	0	50	CFAA	
OC[C@@H]1CN(CCOc2cccc(F)c2)c2ccccc21	433295139	OLKFPXLTASOGBZ-ZDUSSCGKSA-N	287.334	2.801	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)COc2ccc(F)cc2)C1	67111292	HUADDWTXXWNYLU-HNNXBMFYSA-N	295.354	2.622	0	50	CFAA	
Cn1cc(Br)c(C(=O)Nc2ccc(F)cc2)n1	2740394	BIZFLZARLUZQME-UHFFFAOYSA-N	298.115	2.574	0	50	CFAA	
CCC1CCC2(CC1)N=C(O)N([C@H]1CCCOCC1)C2=O	330287796	CQBTZQOWVPVQEX-UYJPIKCFSA-N	294.395	2.651	0	50	CFAA	
Cc1cc(C(=O)N2CC3(CC3)C2)c2ccccc2n1	334649918	BUJXUFGUOJLDPP-UHFFFAOYSA-N	252.317	2.779	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccncc2)C1	39953996	AREYBAUQIHNEEM-CYBMUJFWSA-N	278.352	2.860	0	50	CFAA	
Cc1ccc(Oc2ccc(NC(=O)C[C@H](C)N)cn2)cc1	261903294	VHKKJPHXWCBVDB-LBPRGKRZSA-N	285.347	2.858	0	50	CFAA	
COc1cn(S(=O)(=O)c2ccccc2)c2ccccc12	72482141	VBNRTPWONAGEFI-UHFFFAOYSA-N	287.340	2.887	0	50	CFAA	
CCOC1CC2(CCN(C(=O)c3n[nH]c4ccccc34)C2)C1	286139465	HQNVGAQPNJSQTD-UHFFFAOYSA-N	299.374	2.594	0	50	CFAA	
CCC1(CC)[C@H](NC(=O)c2ccncc2F)C[C@H]1OC	133384890	WWLLKBHGNNNOKF-CHWSQXEVSA-N	280.343	2.544	0	50	CFAA	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C(C)C)N1	36369493	JYDHUPQJWUFVGK-ZIAGYGMSSA-N	272.348	2.552	0	50	CFAA	biogenic
CCn1c(NCc2cc[nH]n2)nc2cc(C)ccc21	159009299	NAOIGLYKZUWEQU-UHFFFAOYSA-N	255.325	2.700	0	50	CFAA	
COc1cccc([C@@H]2C[C@H](O)CN2Cc2cccnc2C)c1	337391131	HBUTXTIQKAKHFO-WMZOPIPTSA-N	298.386	2.707	0	50	CFAA	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)O)=[N+]1[B-]2(F)F	195928245	BJDJEJIINKBPHY-UHFFFAOYSA-N	292.094	2.570	0	50	CFAA	in-vitro
CCN(C[C@@H]1CCCCO1)C(=O)c1ccoc1C	222407801	XPJSGPPHLXCQSC-LBPRGKRZSA-N	251.326	2.619	0	50	CFAA	
Cc1cn(C)nc1C(=O)N[C@@H]1CCc2c(Cl)cccc21	334562107	USQGTWZMEQHUQI-CYBMUJFWSA-N	289.766	2.799	0	50	CFAA	
COc1ccc(Cc2cnc([C@H]3CCCNC3)o2)cc1	96032169	NEXPTPZDRNEWQV-ZDUSSCGKSA-N	272.348	2.741	0	50	CFAA	
Cn1ccnc1C(=O)N1CCC[C@](C)(c2ccccc2)C1	91817888	NNCGSCHLWYHAGO-KRWDZBQOSA-N	283.375	2.614	0	50	CFAA	
Cc1ccc(N2CCN(CC[C@H]3CCCN3C)CC2)cc1	240825132	QNCYXCKLHKLZIM-QGZVFWFLSA-N	287.451	2.601	0	50	CFAA	
CCOCC(C)(C)NC(=O)N(C)[C@H](C)c1cccnc1	534653766	RFLGSSNNLQMRRO-GFCCVEGCSA-N	279.384	2.599	0	50	CFAA	
CC(C)NC(=O)NCc1ncc(Cl)cc1C(F)(F)F	263639947	PMMHMQJGMHSUPL-UHFFFAOYSA-N	295.692	2.961	0	50	CFAA	
CC(C)[C@H](NC(=O)c1cccn1C1CC1)c1nccn1C	534671741	GJIBRQGJGNELRV-AWEZNQCLSA-N	286.379	2.684	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)Nc2ccon2)cc1C	16606108	AMFXOASCEJYPNE-LLVKDONJSA-N	260.293	2.697	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN(C)Cc1cncn1C1CC1	299779528	AAPBUYYUXLNHOD-UHFFFAOYSA-N	287.411	2.623	0	50	CFAA	
C[C@@H](NC(=O)CCCN1CCCC1)C1=CCCCC1	827989697	WEMMZXDUPIUJHQ-CQSZACIVSA-N	264.413	2.868	0	50	CFAA	
CCCCn1ncnc1CCc1nc2ccccc2[nH]1	670452544	BLJPRTQAYMLUGD-UHFFFAOYSA-N	269.352	2.740	0	50	CFAA	
CC[C@H](NC(=O)c1ncoc1C(C)C)c1ncc(C)[nH]1	670464112	CPLPUFFLUVIJBJ-JTQLQIEISA-N	276.340	2.711	0	50	CFAA	
c1ccc(CCCn2cnc3c(N4CCC4)ncnc32)cc1	1875319502	FSLKJRUVMVKSRN-UHFFFAOYSA-N	293.374	2.669	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@@H]3C[N@@]3C3CCC3)c2)no1	1875379267	PBVGZOICKRJQPW-LIRRHRJNSA-N	285.347	2.661	0	50	CFAA	
Cn1c(-c2ccccc2F)nnc1N1CCCC12CC2	1875280668	LZQFKECJBJYCPM-UHFFFAOYSA-N	272.327	2.754	0	50	CFAA	
O=C(Nc1ccc(OC[C@H]2C[N@@]2CC2CC2)cc1)C1CC1	1875380798	AELKWWCYMHNVKM-DNVCBOLYSA-N	286.375	2.508	0	50	CFAA	
CCc1csc(N2CC(c3nc(C)cc(C)n3)C2)n1	894898693	VLLATUDFCHYKRJ-UHFFFAOYSA-N	274.393	2.716	0	50	CFAA	
C=CC(=O)N(C)C[C@H]1CCN(Cc2ccc(C)s2)C1	1353215465	OIJVYQSOKMDZOZ-CYBMUJFWSA-N	278.421	2.523	0	50	CFAA	
CCc1cc2c(NCCc3cc[nH]n3)ncnc2s1	1348291088	DXGOYGVOBSOJEV-UHFFFAOYSA-N	273.365	2.631	0	50	CFAA	
Nc1nc(CCCNCc2cccc3cc[nH]c23)cs1	1506423142	UDOVMAOVKBZJNU-UHFFFAOYSA-N	286.404	2.929	0	50	CFAA	
O=C(O)c1cccc(-c2cccc(C(=O)O)c2F)c1	85477307	XZXZMPITUOCWCM-UHFFFAOYSA-N	260.220	2.889	0	50	CFAA	in-vitro
Cc1cc(F)cc2[nH]c(C(=O)N[C@@]3(C)CCCOC3)cc12	408094045	XXQOMYZUSPHVGO-INIZCTEOSA-N	290.338	2.914	0	50	CFAA	
CC(C)O[C@@H]1C[C@H](NC(=O)NC2CC(F)(F)C2)C1(C)C	683217222	UVVZFTWQLAEUMQ-WDEREUQCSA-N	290.354	2.675	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@]2(CO)CC(C)C)ccn1	189824385	QMNINDHVHYVNNE-MRXNPFEDSA-N	291.395	2.795	0	50	CFAA	
c1cc(NCc2cocn2)cc(OC[C@@H]2CCCO2)c1	192313720	NIZCMTCUKWCWDA-HNNXBMFYSA-N	274.320	2.845	0	50	CFAA	
Cc1cccc(F)c1S(=O)(=O)N(C)c1ccc(O)cc1	194210384	PVRZAWZXOIGTML-UHFFFAOYSA-N	295.335	2.665	0	50	CFAA	
C=Cn1cc(CN[C@H](c2ccccc2)[C@H]2CCCO2)cn1	194270264	HAJROOKZDPAAQV-IAGOWNOFSA-N	283.375	2.994	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=O)c2ccc3c(c2)CCCC3=O)C1	579803964	LEBQVNFEUPKZJL-OKILXGFUSA-N	287.359	2.503	0	50	CFAA	
CCN(C)c1ccnc(N(C)Cc2ccccc2OC)n1	1529112588	NWSKUIFUKYYFKJ-UHFFFAOYSA-N	286.379	2.578	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2cscn2)c1C	1529173170	NBLAHBJYRYOIBU-UHFFFAOYSA-N	264.354	2.619	0	50	CFAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704348813	XDMWVUKQUBOGHJ-CUFDPUGPSA-N	291.439	2.689	0	50	CFAA	
FC(F)(F)c1ccn2nc(Br)nc2c1	205113837	GQBFBUYSNNELQX-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	
O=C(OCc1ccccc1)[C@@H]1CCCN1CC(F)(F)F	109334563	NNSAYPKLPYLNMP-LBPRGKRZSA-N	287.281	2.757	0	50	CFAA	
CC[C@](C)(NCCCC(=O)O)c1nc(C)cs1	126751222	YNWMRCXGQIUNRS-LBPRGKRZSA-N	256.371	2.531	0	50	CFAA	
CCCC[C@H]1CN(c2cnccn2)C[C@@H](C(C)C)O1	1616078569	YYFZRAADDYQXPQ-KBPBESRZSA-N	263.385	2.897	0	50	CFAA	
O=C1NC[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1	1615586260	LTODDWBFRYADKR-MRXNPFEDSA-N	294.354	2.597	0	50	CFAA	
CN(Cc1ccccc1C(F)(F)F)C(=O)c1cocn1	591122817	RAHBDJRIIJWHIK-UHFFFAOYSA-N	284.237	2.966	0	50	CFAA	
Oc1cc(C2CCN(C[C@@H](O)c3ccccc3)CC2)ccn1	1772808300	MADUYHJUKMGMDV-QGZVFWFLSA-N	298.386	2.700	0	50	CFAA	
COc1nc(N[C@@H](C)c2cn3ccsc3n2)ncc1F	1772705040	JUGIAVBSEYJCLR-ZETCQYMHSA-N	293.327	2.507	0	50	CFAA	
O=C(Cc1ccccc1F)NCCc1ccc(F)cc1	13327829	GKLABBVFMAQXFB-UHFFFAOYSA-N	275.298	2.866	0	50	CFAA	
COc1ccccc1CCNC(=O)c1ccccc1C	13327949	WNHVKFCIMYIUMT-UHFFFAOYSA-N	269.344	2.976	0	50	CFAA	
CCN1CCN(Cc2ccc(Br)s2)CC1	19536478	PXQOOTRIRRMNAK-UHFFFAOYSA-N	289.242	2.648	0	50	CFAA	
Cc1nn(C)c2c1[C@H](NC(=O)c1cccn1C1CC1)CCC2	1857672961	BHUGOMVSCCWZGN-CYBMUJFWSA-N	298.390	2.672	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccnc(F)c1	238852436	FZVWNOSZVPLXBU-XGFWRYKXSA-N	274.339	2.775	0	50	CFAA	in-vitro
CC(=O)NC1(c2noc(C3CC=CC3)n2)CCCCC1	265907438	PYKQLDCIPYWSFE-UHFFFAOYSA-N	275.352	2.799	0	50	CFAA	
CC(C)c1ccc(CN(C)C(=O)[C@@H]2CC[C@H]2C(=O)O)cc1	397333426	UCHXIVJTSUSXAZ-HUUCEWRRSA-N	289.375	2.879	0	50	CFAA	
O=C(O)CSc1nn2cc(-c3ccccc3)nc2s1	916968115	CPBRXLDQNNMVAP-UHFFFAOYSA-N	291.357	2.635	0	50	CFAA	
O=C(NCCc1cnc2ccccc2c1)N1CCCC1	926482143	OSSSAXJDAIZFQC-UHFFFAOYSA-N	269.348	2.583	0	50	CFAA	
COC1(C(=O)Nc2ccc(C(=O)O)cc2)CCCCC1	262941900	CJNIBMHTBOECOY-UHFFFAOYSA-N	277.320	2.673	0	50	CFAA	
OC[C@@H](CC(F)(F)F)NCc1cccc2[nH]ccc12	339796277	UFRGQWRNQQSONN-SNVBAGLBSA-N	272.270	2.571	0	50	CFAA	
CN(Cc1c(Cl)cncc1Cl)C[C@H]1CCOC1	584890342	OOJBVJXNQXULSY-SECBINFHSA-N	275.179	2.857	0	50	CFAA	
O=C(c1ccc2ccn(CC(F)F)c2c1)N1CCC1	2325808244	INCNSWQQSGBDBR-UHFFFAOYSA-N	264.275	2.752	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(NCC3(C4CC4)CCC3)N2C1	2325863421	JDPSEXPLTBMCBG-OCCSQVGLSA-N	261.413	2.626	0	50	CFAA	
COc1ccc2cc(CN3CCCCC3)c(O)nc2c1	2325865357	ZGDMEOCTEBPWHY-UHFFFAOYSA-N	272.348	2.935	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1	246133	VZBCYMGTJFEUCK-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
COC(=O)[C@@H](C(=O)Nc1ccc(OC)cc1)C1CCCC1	313358	JZFWREQIFVWZMG-CQSZACIVSA-N	291.347	2.613	0	50	CFAA	
O=S(=O)(Nc1cccnc1)c1ccc(Cl)cc1	361807	FZPUMFMWRKKMNG-UHFFFAOYSA-N	268.725	2.536	0	50	CFAA	
C1CCC(CN2CCc3nc(C4CC4)nn3CC2)CC1	2356138352	JZIAPWFWDKILBJ-UHFFFAOYSA-N	274.412	2.594	0	50	CFAA	
COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1	2473030	MZWHJSCEBUEVLY-HNNXBMFYSA-N	283.327	2.721	0	50	CFAA	
CCCCN(CC)S(=O)(=O)c1ccc(C)cc1	2743474	CYNQPLYBFFTOKF-UHFFFAOYSA-N	255.383	2.806	0	50	CFAA	
CC(C)c1ccc(OCCOCCN(C)C)cc1	2822626	PBAHDIDEXBYUEP-UHFFFAOYSA-N	251.370	2.767	0	50	CFAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	3815418	PROQIPRRNZUXQM-ZXXIGWHRSA-N	288.387	2.580	0	50	CFAA	endogenous,world
CC(=O)c1cccc(OCCN2CCC[C@@H](C)C2)c1	4870258	BHCSJGUKEOAZQM-CYBMUJFWSA-N	261.365	3.000	0	50	CFAA	
COc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1O	4950979	ZKCPZLPNWLYCPZ-MDZDMXLPSA-N	294.310	2.808	0	50	CFAA	biogenic
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1cccnc1	4993026	NHKKIVRXDIGCND-INIZCTEOSA-N	298.342	2.892	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1	8265341	NVCYWRCFRLDROE-ZIAGYGMSSA-N	288.391	2.571	0	50	CFAA	
COCCOc1ccc(C(=O)Nc2ccccc2)cc1	8723162	XTXUSZZUCRZCBF-UHFFFAOYSA-N	271.316	2.964	0	50	CFAA	
CC[C@H](Nc1nc(C)nc2oc(C)nc12)c1ccnn1C	55053061	SOWSJQIFKVOESX-JTQLQIEISA-N	286.339	2.531	0	50	CFAA	
Cc1ncccc1Cc1noc([C@H]2CCN(C)[C@@H](C)C2)n1	351223087	BMZDDOCYNHMPBS-FZMZJTMJSA-N	286.379	2.562	0	50	CFAA	
O=C(CCc1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CC[C@H]1C2	106684480	KEXSREBSYXFMKV-IHRRRGAJSA-N	287.359	2.653	0	50	CFAA	
COc1ccccc1NC(=O)c1cc(C(F)(F)F)n(C)n1	21806914	XHGCCMVLJHIJQX-UHFFFAOYSA-N	299.252	2.700	0	50	CFAA	
Cc1ncc(CN2CCO[C@@H](CC3CCCCC3)C2)cn1	20996732	VLDVFJOSKFWROB-KRWDZBQOSA-N	289.423	2.956	0	50	CFAA	
O[C@H](c1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	20791750	MLWIPELGYZQEMS-RTBURBONSA-N	297.398	2.836	0	50	CFAA	
CC(=O)Nc1ccccc1-c1nc(-c2cccnc2)no1	22462780	LPVFQPOFBPYCGA-UHFFFAOYSA-N	280.287	2.757	0	50	CFAA	
CC(C)CSc1nnc(Cc2ccccc2)c(O)n1	16623147	GGLRDJPWEAJTAA-UHFFFAOYSA-N	275.377	2.916	0	50	CFAA	
FC(F)(F)c1n[nH]c(CNc2nccc3occc23)n1	359699314	IGFCHQMTSMRRRQ-UHFFFAOYSA-N	283.213	2.577	0	50	CFAA	
c1ccc2c(c1)CC[C@]21C[C@H]1c1nc(Cn2cccn2)no1	329605426	ZIDDZOGXUANIRU-YOEHRIQHSA-N	292.342	2.686	0	50	CFAA	
Cc1nn(C)c2nc(-c3cnn(C)c3C)cc(C(F)F)c12	2741214	CKFXVLDNXWILQD-UHFFFAOYSA-N	291.305	2.923	0	50	CFAA	
Cc1ncc(CSCC(=O)N(C)Cc2ccco2)s1	253400526	RPBZMPFNJWDLCE-UHFFFAOYSA-N	296.417	2.936	0	50	CFAA	
CN(C)CC[C@@H]1CCCCN1Cc1cnn(C)c1C1CC1	72469528	IEMQUNOPRICKRA-INIZCTEOSA-N	290.455	2.604	0	50	CFAA	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1O	37597617	YULOKRNQEYIONX-UHFFFAOYSA-N	284.109	2.813	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CCCOC2)CC1	72194294	WTQROBXLJLQQCU-UHFFFAOYSA-N	255.358	2.814	0	50	CFAA	
CCc1nccc(CN(C)Cc2ccccc2CN(C)C)n1	215026092	TUCCFHQQQKTSQV-UHFFFAOYSA-N	298.434	2.733	0	50	CFAA	
O=C(c1csc2ccccc12)N1C[C@H]2[C@H]3C=C[C@@H](O3)[C@H]2C1	452867747	BRRRSXAKBQXIGX-AYRXBEOTSA-N	297.379	2.927	0	50	CFAA	
CN1CC[C@@H](c2nc(CCCc3ccccc3)no2)C1	32500606	PNABFEJJPYBPHV-CQSZACIVSA-N	271.364	2.664	0	50	CFAA	
CC(=O)c1ccc2c(c1)CCN([C@@H](C)c1cnccn1)CC2	239653707	BKVLCADQPZRCMQ-ZDUSSCGKSA-N	295.386	2.841	0	50	CFAA	
CC[C@@H](CO)n1cnc2sc3c(c2c1=O)CC[C@H](C)C3	32529774	ZRIIPKOXNPNTCH-UWVGGRQHSA-N	292.404	2.526	0	50	CFAA	
COC[C@@H]1CCN(Cc2cc3cc(F)ccc3n2C)C1	215500627	FZBRHBPZCGXCEF-GFCCVEGCSA-N	276.355	2.786	0	50	CFAA	
CC1(C)NC(=O)CC[C@H]1Nc1nc2ccccc2s1	338482690	FXBONAFTBOFDAP-LLVKDONJSA-N	275.377	2.765	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)N1CCN(c2ccccc2F)CC1	130281242	UJWKDHBPQFWKNE-GFCCVEGCSA-N	276.355	2.520	0	50	CFAA	
O=C(CCN1CCCC1)N1CC[C@@H]1c1ccc(F)cc1	220317530	JDZUFKJVIQWCKP-OAHLLOKOSA-N	276.355	2.585	0	50	CFAA	
Cc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)nn1C	426370242	WTMODPZYZKUNRW-GFCCVEGCSA-N	270.380	2.947	0	50	CFAA	
O=C([C@@H]1C[C@H]1C1CC1)n1ccc(=NCC(F)(F)F)cc1	162848477	AEKFJCOEBWRVHR-NWDGAFQWSA-N	284.281	2.637	0	50	CFAA	
CCc1nc(C)c(Cn2cc(C[C@@H](C)SC)nn2)s1	91656690	KUHILPVFJQTXEH-SECBINFHSA-N	296.465	2.948	0	50	CFAA	
Cc1ccc(-c2noc(-c3cc(CC(C)C)no3)n2)nn1	92061836	YVGSPQNLSUQECO-UHFFFAOYSA-N	285.307	2.689	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2ccc(C)n2C)cs1	336364253	GVZOXOCKJVERLG-SECBINFHSA-N	263.366	2.589	0	50	CFAA	
CC(C)Cn1ncnc1COc1cc(F)cc(F)c1	540906288	KHOOOFQAVHICRD-UHFFFAOYSA-N	267.279	2.791	0	50	CFAA	
O=C(NCCCC[C@H]1CCCO1)c1ccncc1Cl	584890804	JQQASLWSHGWTQX-NSHDSACASA-N	282.771	2.814	0	50	CFAA	
CCC1(CO)CCN([C@H]2CCN(c3ccccc3)C2)CC1	584902419	BHAZWVRASGDSSB-KRWDZBQOSA-N	288.435	2.750	0	50	CFAA	
CCCc1nc(N(C)CC2CCN(CC(C)C)CC2)no1	670472891	BHQUDEKVMGXDMA-UHFFFAOYSA-N	294.443	2.826	0	50	CFAA	
CCCCn1nc(C)nc1[C@H](C)n1nc(C)cc1C	670441732	INTAPDSKTDVMJV-LBPRGKRZSA-N	261.373	2.809	0	50	CFAA	
CC(C)Cc1nc(-c2cccc[n+]2[O-])n([C@@H](C)C(C)C)n1	1875348489	SFUATPGNVNUQSQ-ZDUSSCGKSA-N	288.395	2.994	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccc(Cl)c1	952883031	MEDLLGVACNFYGS-BETUJISGSA-N	279.771	2.650	0	50	CFAA	
C[C@@H](c1ccccc1)N(C(=O)/C=C/c1cn(C)nn1)C1CC1	1875267638	FQAAUCSKFSJADJ-YKWSONSWSA-N	296.374	2.581	0	50	CFAA	
CO[C@H]1CC[C@@H](C)N(c2cc(Cl)c3cnn(C)c3n2)C1	894940831	WSEQQKWEZOUYTP-ZJUUUORDSA-N	294.786	2.625	0	50	CFAA	
C=CC(=O)N[C@@H](c1ccc(F)cc1)c1ccccn1	888098381	BGWMACKOAHSZBW-HNNXBMFYSA-N	256.280	2.612	0	50	CFAA	
CCC[C@H]1CN(C(=O)c2ccc(F)c(F)c2)C[C@@H]1N(C)C	1565506097	XEPHJASUJLXOEZ-WFASDCNBSA-N	296.361	2.767	0	50	CFAA	
COc1ccc2c(c1)[C@@H](C(=O)NCc1ccncc1C)CC2	278215685	WQBSHPJIRMZMNI-INIZCTEOSA-N	296.370	2.745	0	50	CFAA	
CS[C@H]1CC[C@H](N(C)C(=O)c2ccccc2N)C1	170681651	AGSCOZJDLSXTFH-QWRGUYRKSA-N	264.394	2.625	0	50	CFAA	
Cc1c[n+]([O-])ccc1N1CCC[C@@H](Nc2ccccc2)C1	170613128	PBCGSHJRWDNUGL-MRXNPFEDSA-N	283.375	2.709	0	50	CFAA	
C[C@@H](NC(=O)CCc1ccncc1)c1ccccc1N(C)C	585130006	FAAJKOMNUDFAEN-CQSZACIVSA-N	297.402	2.958	0	50	CFAA	
Cc1ccc(SCCc2scnc2C)nn1	585118141	DKIPOYJKZUUGBI-UHFFFAOYSA-N	251.380	2.885	0	50	CFAA	
CC[C@H](CC1CCCC1)C(=O)NC[C@H](C)c1nncn1C	194258012	LSKMZJRLNMUIDU-GXTWGEPZSA-N	292.427	2.641	0	50	CFAA	
CC1(C)CCN(CC(=O)NC[C@H]2CCC[C@H]2C2CC2)C1	572302472	GRHKHCHSQNENJX-CABCVRRESA-N	278.440	2.661	0	50	CFAA	
CC(C)n1cc2c(n1)[C@@H](NC(=O)Cc1ccco1)CCC2	781055062	OZAIIZSMVJETKP-AWEZNQCLSA-N	287.363	2.793	0	50	CFAA	
Clc1nc(Cl)c2cc(Br)cn2n1	238562751	NRVGOQKEQWXMOO-UHFFFAOYSA-N	266.913	2.799	0	50	CFAA	in-vitro
CCO[C@H](c1noc(-c2cc(C)no2)n1)C1CCOCC1	1615571094	GPTSGFLAVXKVFA-LBPRGKRZSA-N	293.323	2.537	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)Cn1ccc3ccccc31)C2	1772815067	CVMRTVYVGXLRNQ-BBRMVZONSA-N	254.333	2.510	0	50	CFAA	
CC[C@H]1C[C@@H](O)CCN1C(=O)CCCCc1cccnc1	1772710079	NZCNNZQTXQVHKQ-HOTGVXAUSA-N	290.407	2.556	0	50	CFAA	
CCOC(=O)c1nnc2cc(-c3ccc(C)cc3)nn2c1C	5102244	UDHHYQBJLBPEKN-UHFFFAOYSA-N	296.330	2.585	0	50	CFAA	
Cc1ccc2cc(-c3noc([C@H]4CCCO4)n3)c(=O)[nH]c2c1	13123898	VJXSUFDHUUPNMP-CYBMUJFWSA-N	297.314	2.738	0	50	CFAA	
CC(C)c1nccc(-c2nccn2[C@H]2CCCN(C)C2)n1	1857702086	ZFNLMUQDMRIFRV-ZDUSSCGKSA-N	285.395	2.730	0	50	CFAA	
N[C@@H]1CC[C@@H](n2ccnc2-c2ccnn2-c2ccccc2)C1	1857739054	BEBZLLWDLNHYQD-UKRRQHHQSA-N	293.374	2.788	0	50	CFAA	
CCc1nnc(CNC(=O)C2(c3ccccc3C)CCC2)o1	412214169	LSYZPGWWKFIHLD-UHFFFAOYSA-N	299.374	2.679	0	50	CFAA	
O=C(C1CC1)N1CCC(c2nccc(C(F)(F)F)n2)CC1	225498163	UURCHHZGVOGLLF-UHFFFAOYSA-N	299.296	2.611	0	50	CFAA	
O=C(Nc1cccc(-n2ccnn2)c1)C1[C@H]2CCCC[C@H]12	120596664	ACKLYBCCWCVVCH-KBPBESRZSA-N	282.347	2.642	0	50	CFAA	
C[C@H](C(=O)O)N1CCC(c2ccc(Cl)cc2)CC1	140993676	RRBYRSAHAYHZHB-SNVBAGLBSA-N	267.756	2.993	0	50	CFAA	
Fc1ccc(CN2CCN(c3ccccn3)CC2)cc1	236266	JGEKGUAOLHEKFQ-UHFFFAOYSA-N	271.339	2.543	0	50	CFAA	
CO[C@@H]1CCCN(Cc2ccnc(Cl)c2)CC1	363678291	SVDCPQHRFORLLI-GFCCVEGCSA-N	254.761	2.736	0	50	CFAA	
Cc1nc2sc3c(c2c2nnc(S)n12)CCCC3	266062	XVKYVKUHLSBCQL-UHFFFAOYSA-N	276.390	2.815	0	50	CFAA	
CN(Cc1ccnc2[nH]ccc12)C[C@H]1CCCS1	2325802519	LZTZOLZUOYKBBE-GFCCVEGCSA-N	261.394	2.890	0	50	CFAA	
Cc1ccccc1Oc1ccc(-c2nc(N)nc(N)n2)cc1	291491	BPRRZEZHYSNLQP-UHFFFAOYSA-N	293.330	2.804	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NCCc1ccc(F)cc1	292707	QEYYWHAWYAVLKO-HUUCEWRRSA-N	251.345	2.915	0	50	CFAA	
O[C@H](CNC(=S)Nc1ccc(F)cc1)c1ccccc1	306218	CQOFVOYTTOVJTE-CQSZACIVSA-N	290.363	2.846	0	50	CFAA	
Cc1ccc(N(C#N)S(=O)(=O)c2ccc(C)cc2)cc1	400581	FMNMIGUQOBIUOA-UHFFFAOYSA-N	286.356	2.980	0	50	CFAA	
CC(=O)Nc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1	1069237	OSALPQQYSWMBLG-UHFFFAOYSA-N	293.392	2.504	0	50	CFAA	
FC(F)(F)c1nnc2sc(Cc3ccccc3)nn12	2208256	WYZSNJQCLXSNGM-UHFFFAOYSA-N	284.266	2.795	0	50	CFAA	
O=C(Cn1cc(Br)cn1)c1ccccc1	4821299	UMAYHFRPDNWUGQ-UHFFFAOYSA-N	265.110	2.529	0	50	CFAA	
CCC(=O)Oc1ccc(C(=O)Nc2cccc(C)n2)cc1	4841092	NJROKNBSXBMDGY-UHFFFAOYSA-N	284.315	2.958	0	50	CFAA	
Nc1nnc(SCc2nc3ccccc3o2)s1	4985752	KJNYVYXXGUGPTR-UHFFFAOYSA-N	264.335	2.554	0	50	CFAA	
O=C(C1CC1)[C@@H]1CN(CCC2CCCCC2)CCO1	225772456	MYCXXWWPGMMQEH-HNNXBMFYSA-N	265.397	2.637	0	50	CFAA	
O=C(O)COc1ccc(NC(=O)c2ccccc2F)cc1	6702282	QNSXAXBCPFTHME-UHFFFAOYSA-N	289.262	2.541	0	50	CFAA	
CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCCC[C@H]1O	10543076	HGAIMKSXHQNPOY-CHWSQXEVSA-N	267.756	2.716	0	50	CFAA	
O=C(O)c1nccnc1Oc1ccccc1Cl	54552857	XLGSCOVCEFZUSU-UHFFFAOYSA-N	250.641	2.621	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](C)Cn2nc(C)nc2C)c(C)c1	8714410	RVSMVIBGBKBITE-LBPRGKRZSA-N	286.379	2.787	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccco1	249283378	OIGRPOKRTFRCBE-GRYCIOLGSA-N	269.366	2.621	0	50	CFAA	
C[C@H]1C[C@H](C(=O)N2C[C@@H](CO)C[C@@H](C)C2)CC(C)(C)C1	421960358	GDXUXSUVQYDSIP-XGUBFFRZSA-N	281.440	2.926	0	50	CFAA	
C[C@H]1CCCN(c2ccc(Cl)cc2NC(=O)CCN)C1	1506424649	LAHDPULSIUCMHP-NSHDSACASA-N	295.814	2.864	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCC[C@H](c2nnc3n2CCC3)C1	119831069	KZHGCPWDRMNAKN-VGWMRTNUSA-N	298.434	2.616	0	50	CFAA	
Cc1ccc(CNc2c(C(=O)O)c(=O)[nH]c3ccccc23)o1	170624654	KFENUODMDICVCP-UHFFFAOYSA-N	298.298	2.740	0	50	CFAA	
Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(C)[nH]c2=O)c1	67713916	GFSOINHNZTZCMH-CYBMUJFWSA-N	284.359	2.791	0	50	CFAA	
O=C(Nc1ccccn1)NC(C(F)(F)F)C(F)(F)F	3878981	IOXRRWDWCMWOJL-UHFFFAOYSA-N	287.163	2.696	0	50	CFAA	biogenic
Cn1cc(C(=O)NC2CCCCC2)c(=O)c2ccccc21	32497085	PLFGRRPVQLMRSI-UHFFFAOYSA-N	284.359	2.601	0	50	CFAA	
CC(C)CN(CC(C)(C)C)C(=O)c1ccc(C(N)=O)s1	153048533	VEHJGGWTULJVFV-UHFFFAOYSA-N	296.436	2.991	0	50	CFAA	
Cc1cc([C@H]2CCCN2C(=O)c2cnn(C(C)C)c2)no1	77471361	HXDVILJVROIENR-CQSZACIVSA-N	288.351	2.738	0	50	CFAA	
O=C(CC1=CCCCC1)N=c1cc(C(F)(F)F)[nH][nH]1	331072916	FNBZEWGPPYZZFF-UHFFFAOYSA-N	273.258	2.679	0	50	CFAA	
Cc1nc(CN2CCC[C@H](OCc3cccnc3)C2)co1	72148132	BPLXEYAZUOUWSL-INIZCTEOSA-N	287.363	2.559	0	50	CFAA	
Cn1ccnc1[C@H]1CCN(C(=O)[C@H]2CC23CCCCC3)C1	334342097	PJCCJIRABXPREJ-UONOGXRCSA-N	287.407	2.706	0	50	CFAA	
Cc1nc(C(=O)N[C@@]2(C)CCCC[C@@H]2C)c(C)o1	334761140	IUIOWLYGMDMLCN-XPTSAGLGSA-N	250.342	2.990	0	50	CFAA	
CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1F)C(=O)O	158527656	QSDAZPHENNYPKS-OAHLLOKOSA-N	297.326	2.736	0	50	CFAA	
O=C(O)CCN1CCC(Cc2cccc(F)c2)CC1	238161424	UYXQLQOTMJYSJT-UHFFFAOYSA-N	265.328	2.555	0	50	CFAA	
CN(C(=O)N[C@@H]1CCOC2(CCCC2)C1)[C@H]1CC1(C)C	336628718	WOTYSOUDFYCMOL-OLZOCXBDSA-N	280.412	2.918	0	50	CFAA	
O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1n[nH]c2c1CCCC2	77489628	UCUJAHCYCRAHDC-GVXVVHGQSA-N	273.380	2.597	0	50	CFAA	
Cn1ccc(C(=O)Nc2cccc(C(N)=O)c2)c1C1CCC1	338641201	JSCXMUXYBOTTLI-UHFFFAOYSA-N	297.358	2.644	0	50	CFAA	
Cc1cc(-c2ccncc2F)nc(N2CCCCC2)n1	426410753	UVCYSWKINQZLDH-UHFFFAOYSA-N	272.327	2.976	0	50	CFAA	
O=C(NCC[C@@H]1CCOC1)c1cc2c(Cl)cccc2[nH]1	426509209	BKUUBXZAAAHAIF-SNVBAGLBSA-N	292.766	2.978	0	50	CFAA	
CC(C)c1cc(-c2nc(CC3CCN(C)CC3)no2)on1	96165965	TUJOOEZEMLVSLI-UHFFFAOYSA-N	290.367	2.732	0	50	CFAA	
CCCn1ncnc1-c1cccc(-c2ccn[nH]2)c1	96161829	KSLNOLYGQXZAOZ-UHFFFAOYSA-N	253.309	2.745	0	50	CFAA	
O=[n+]1c(-c2ccc(Cl)cc2)cn(O)c2c1CCCC2	334157376	VKTFGOUTAOHADO-UHFFFAOYSA-N	277.731	2.839	0	50	CFAA	
O=C(c1ccccc1Cl)N1CCC[C@@]2(CCOC2)C1	91656200	SDJZNQFQTGIRSE-OAHLLOKOSA-N	279.767	2.983	0	50	CFAA	
CCOc1ccc([C@@H](C)N(C)CCN2CCCC2=O)cc1	244678945	IMVXEYWGGMEICE-CQSZACIVSA-N	290.407	2.701	0	50	CFAA	
COc1ccc(C2(C(=O)NCCC(F)(F)F)CC2)cc1	244794942	QWWMHPCYKQIYQI-UHFFFAOYSA-N	287.281	2.795	0	50	CFAA	
CC1=C(CCN2CCO[C@H](C(=O)O)C2)C(C)(C)CCC1	534659586	JSPSCZPUJJHILR-AWEZNQCLSA-N	281.396	2.689	0	50	CFAA	
COCC1(CNC(=O)c2ccc(C)c(C)c2)CCC1	282632233	KPFOBWQJFSIAQT-UHFFFAOYSA-N	261.365	2.850	0	50	CFAA	
CCCCN1CCN(Cc2cc(C)ccc2F)CC1=O	822865669	LKARIXGPGZMIHT-UHFFFAOYSA-N	278.371	2.578	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C1Cc2ccccc2C1	584892494	HINUXVZKGJCJFS-QLPKVWCKSA-N	257.377	2.796	0	50	CFAA	
CCc1nnc(CN(C)C(=O)c2cc(F)cc(Cl)c2)o1	584902339	VEKPAYZYAOFIAG-UHFFFAOYSA-N	297.717	2.697	0	50	CFAA	
CSc1cnc(N[C@@H](C)c2ccns2)nc1	858832374	VBLXHVGSXRIMCT-ZETCQYMHSA-N	252.368	2.828	0	50	CFAA	
Cc1ccnc(-c2noc([C@H](C3CC3)[C@@H]3CCCO3)n2)n1	1875285866	DILBKJGKCGEJFV-NWDGAFQWSA-N	286.335	2.508	0	50	CFAA	
Fc1ccccc1OCCNCc1cccc2nonc12	952976947	VSXSDHGAVJYBSG-UHFFFAOYSA-N	287.294	2.531	0	50	CFAA	
CC(C)c1cc(CN2CC[C@](O)(C3CC3)[C@@H](C)C2)on1	1565531414	HTJIJCUPEFGIJT-BLLLJJGKSA-N	278.396	2.781	0	50	CFAA	
O=C(O)[C@H](c1ccccc1)N1CC[C@H](c2cccnc2)C1	583446253	VQPKCCRKZXCAMC-HOTGVXAUSA-N	282.343	2.697	0	50	CFAA	
CCc1ccc(C(=O)N2CCc3ccnc(O)c3C2)cc1	277251760	MZYWQLDRUXEKFH-UHFFFAOYSA-N	282.343	2.548	0	50	CFAA	
C[C@H](NC(=O)c1ccnnc1)c1ccc2ncsc2c1	170600878	SPSMIJQIKYDCMW-VIFPVBQESA-N	284.344	2.577	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)c3cccnc3C)C[C@H]2C1	1074578392	PFPYWNMDFBAKCE-UONOGXRCSA-N	256.349	2.818	0	50	CFAA	
CSC[C@H](C)C(=O)Nc1cc(C)c(O)cc1C	302044713	WGYSDBNQACQDQR-JTQLQIEISA-N	253.367	2.947	0	50	CFAA	
CCc1onc(C)c1NC(=O)N1CCC[C@@](CC)(CO)C1	189241133	UOOFNLCZWZTNNF-OAHLLOKOSA-N	295.383	2.562	0	50	CFAA	
NCC[C@H]1CCCN(c2ncccc2C(F)(F)F)C1	70073979	UQRYBSNSHPAMPR-SNVBAGLBSA-N	273.302	2.666	0	50	CFAA	
Cc1cnc(C)c(NC[C@@H]2CC(=O)N(c3ccccc3)C2)n1	1506424317	BTJXHEAKIVDKSI-AWEZNQCLSA-N	296.374	2.558	0	50	CFAA	
Fc1cccc(F)c1Cc1noc([C@@H]2CCCO2)n1	334399296	XPDJHDFNGUMQGB-NSHDSACASA-N	266.247	2.790	0	50	CFAA	
O=C(O)c1cc(Cl)cc(NC(=O)C2CC=CC2)c1	147496328	ZRHXMKQAISUNAC-UHFFFAOYSA-N	265.696	2.943	0	50	CFAA	
Cc1cc(O)nc(N[C@H]2C[C@@]2(C)c2ccccc2)n1	1615057105	PLUWQWRJRJIXQA-WFASDCNBSA-N	255.321	2.633	0	50	CFAA	
COC[C@@H](C)N[C@H](C)CCc1ccc(OC)cc1	12383425	LPVYQFOPBZVATJ-CHWSQXEVSA-N	251.370	2.641	0	50	CFAA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccn1	12380694	JSJGHJGFEDBQAM-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
Cc1nc(-c2cccnc2)sc1C(=O)NC(C)C	17070416	VZRAFZLILQORRG-UHFFFAOYSA-N	261.350	2.652	0	50	CFAA	
CCc1cccc2c(CCNCc3cc[nH]n3)c[nH]c12	111397724	NICNCJGMTZWDGR-UHFFFAOYSA-N	268.364	2.786	0	50	CFAA	
O=C(N[C@@H]1CC[C@@H](c2ccccc2F)C1)c1cnns1	334178743	AHBFTKCRYRHPGT-NXEZZACHSA-N	291.351	2.743	0	50	CFAA	
Cc1ccnc(NC(=O)c2cc(C(=O)O)ccn2)c1C1CC1	910683183	QTOXTNWWXWUBDR-UHFFFAOYSA-N	297.314	2.613	0	50	CFAA	
O=C(O)C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1	219769899	HLLFKLNDWWXOFI-SNVBAGLBSA-N	299.729	2.949	0	50	CFAA	
Cc1ncsc1CN(C)Cc1ccc(F)cc1C(=O)O	111677683	BLYYLWMQXTXZCA-UHFFFAOYSA-N	294.351	2.921	0	50	CFAA	
c1cc2c(cc1CNc1ccc3[nH]ncc3c1)OCO2	23283165	MKIDLHCGZFAQOS-UHFFFAOYSA-N	267.288	2.904	0	50	CFAA	
CC1(C)CC[C@H](N2CCCN(c3ncccn3)CC2)C1	364864776	UZMUIIXEONUDDD-AWEZNQCLSA-N	274.412	2.567	0	50	CFAA	
Cn1ccc(-c2nnc3n2CC[C@@H](c2ccccc2)CC3)n1	2100557312	ZJZUSGCGIAONME-AWEZNQCLSA-N	293.374	2.799	0	50	CFAA	
CC(C)(C)c1nc[nH]c(=NCc2c[nH]c3ccc(F)cc23)n1	2325780691	HZFQMXYTNSWQQT-UHFFFAOYSA-N	299.353	2.824	0	50	CFAA	
CC(C)NC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O	65894	BSDOAPZCPBMONS-LLVKDONJSA-N	298.795	2.668	0	50	CFAA	
CCOc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	292662	IVEJRVMYSFAPPE-KGLIPLIRSA-N	291.347	2.915	0	50	CFAA	
Cc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1	815090	QKFPGUJMZLUIHH-UHFFFAOYSA-N	256.305	2.886	0	50	CFAA	
O=S(=O)(NCCCc1ccccc1)c1cccs1	3357047	KNTDMQIIGBISOW-UHFFFAOYSA-N	281.402	2.659	0	50	CFAA	
CC[C@H](C)c1cc(S(=O)(=O)N2CCCC2)ccc1OC	4667047	VVJCETWUXDEZBW-LBPRGKRZSA-N	297.420	2.993	0	50	CFAA	
CC(C)Oc1cccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1	6729064	QHWZSMKDTHNNCJ-CHWSQXEVSA-N	277.364	2.723	0	50	CFAA	
CCN1CCC[C@H]1CNCc1cccc(Cl)c1	22935906	SOSKTAAFCABETK-AWEZNQCLSA-N	252.789	2.914	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3nc(C)[nH]c3c2)nc(C)n1	348407438	LVXYZBGTVHXUCM-UHFFFAOYSA-N	281.319	2.530	0	50	CFAA	
CCCN1CC[C@H](CNC2CCC3(CCNCC3)CC2)C1	67842622	JARLZMZHYLFSEB-MRXNPFEDSA-N	293.499	2.620	0	50	CFAA	
Cc1nnc(NC(=O)[C@]2(C)CC=CCC2)n1C1CC1	333038918	DRSFZTIDYZLISP-CQSZACIVSA-N	260.341	2.606	0	50	CFAA	
CSc1ccc(C(=O)Cn2ccsc2=N)cc1	34523797	RJGWFUHFKAAZIQ-UHFFFAOYSA-N	264.375	2.634	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)C1(CN)CCCC1	253433232	UHBUDBQBUUVIQR-ZBFHGGJFSA-N	286.419	2.910	0	50	CFAA	
CCOc1cc2c(cc1[C@H]1NCCc3[nH]cnc31)CCC2	65374794	DGACUIZBQNYEDR-MRXNPFEDSA-N	283.375	2.532	0	50	CFAA	
Cc1cn[nH]c1C1CCN(Cc2nc3ccccc3[nH]2)CC1	215653532	CNHLNCGHFCZOEJ-UHFFFAOYSA-N	295.390	2.974	0	50	CFAA	
CN(C(=O)c1cnc(C(C)(C)C)s1)c1ncccn1	331270706	UQSQPEQMRHUNNQ-UHFFFAOYSA-N	276.365	2.507	0	50	CFAA	
CCC1(CO)CCN(C(=O)NCC2=CCCCC2)CC1	334098316	UNSOWASANDIZEF-UHFFFAOYSA-N	280.412	2.681	0	50	CFAA	
CC(C)c1cc(N(C)CCc2ccccn2)n2nccc2n1	72423711	CCCXKLZQRAVCGV-UHFFFAOYSA-N	295.390	2.927	0	50	CFAA	
CC(=O)c1ccccc1C(=O)N(C)CCC1CCOCC1	219139450	SVAGTSCJDFDDFE-UHFFFAOYSA-N	289.375	2.778	0	50	CFAA	
CSCCCNC(=O)c1ccc(CCC(C)(C)O)cc1	72436157	AVVJKGXFMIUOBG-UHFFFAOYSA-N	295.448	2.873	0	50	CFAA	
CCc1ccc(CN(C)Cc2noc(C3CC3)n2)nc1	215186343	GPGYIJOZOWKBHB-UHFFFAOYSA-N	272.352	2.536	0	50	CFAA	
Cc1nnc(N2CC[C@@H](c3c(F)cccc3F)C2)o1	336594505	JSTMGSUBJPUPKQ-SECBINFHSA-N	265.263	2.650	0	50	CFAA	
COC(=O)CCCC(=O)N1CCCc2cc(F)cc(F)c21	159187607	HKBWYMKVIUWOFU-UHFFFAOYSA-N	297.301	2.587	0	50	CFAA	
N[C@H]1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1	72134426	GMAPUPSEIUKMQQ-VIFPVBQESA-N	285.750	2.824	0	50	CFAA	
COCCc1ccnc(NC(=O)C(C2CC2)C2CC2)c1	286381540	SOAQUSJDMNHRFZ-UHFFFAOYSA-N	274.364	2.645	0	50	CFAA	
FC(F)Oc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1	96140778	SQLJCRMVBLNZBS-SECBINFHSA-N	282.246	2.842	0	50	CFAA	
COc1ccc(-c2nc(-c3ccc(C)nn3)no2)cc1C	91550518	KCCYWTMFOMAWAO-UHFFFAOYSA-N	282.303	2.819	0	50	CFAA	
CSCc1noc([C@@H]2CCC(=O)N(C3CCCC3)C2)n1	91807387	QMNADHLGTIDOOZ-SNVBAGLBSA-N	295.408	2.581	0	50	CFAA	
CC(C)c1ncc(CN(C)CCc2ccncc2)cn1	97243899	VJARQXQERGSTAA-UHFFFAOYSA-N	270.380	2.670	0	50	CFAA	
CCOc1cccc(-c2ccc(CS(C)(=O)=O)cn2)c1	97610156	HOOKOKBQPRIWKA-UHFFFAOYSA-N	291.372	2.692	0	50	CFAA	
Cc1cc(N2CCC(C(=O)N3CCCCC3)CC2)ccn1	95374076	IRDIDEQXFKRKBS-UHFFFAOYSA-N	287.407	2.619	0	50	CFAA	
CC[C@H](COC)NC(=O)c1ccc2oc(C)cc2c1	97505993	OMPUGUYBGMYRRJ-CYBMUJFWSA-N	261.321	2.896	0	50	CFAA	
COc1ccc(CCOCc2ccccc2)cc1C(N)=O	91651377	LDEPTUXGYGLMLJ-UHFFFAOYSA-N	285.343	2.553	0	50	CFAA	
O=C(CCN1CCC[C@@H]1c1ccccn1)Nc1cccnc1	244742178	ODCAQZWSVNKQCE-MRXNPFEDSA-N	296.374	2.642	0	50	CFAA	
c1ccc2c(c1)CC[C@@]21C[C@@H]1c1nc([C@H]2CCOC2)no1	245339100	QLKPMEGOAIEKKF-DXCKQFNASA-N	282.343	2.945	0	50	CFAA	
CCCNC(=O)c1cccc(CN[C@@H](C)c2ncco2)c1	863982610	VQPYPEPPKMLJPV-LBPRGKRZSA-N	287.363	2.665	0	50	CFAA	
C[C@@H](NCCCNC(=O)c1cccs1)C1(Cl)CC1	863984662	YADZWRHTWOKVCY-SNVBAGLBSA-N	286.828	2.618	0	50	CFAA	
C[C@H](CN1CCCCCC1)NCc1cccc(CO)c1	534576661	GLKAVJGJBFEPSO-OAHLLOKOSA-N	276.424	2.533	0	50	CFAA	
COc1cccc2c1CN(Cc1cc(C(=O)O)co1)C2	629373744	OJUAYVGCBNTPET-UHFFFAOYSA-N	273.288	2.502	0	50	CFAA	
COCC1(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)CCC1	285343672	RRAOOZUPAZUXNM-AWEZNQCLSA-N	291.366	2.958	0	50	CFAA	
Cc1nccn1CCN(C)C(=O)Nc1ccc2c(c1)CCC2	299783092	NVAYXLZAUWJQIB-UHFFFAOYSA-N	298.390	2.844	0	50	CFAA	
CC(C)=CCC[C@@H](C)CCN(C[C@H](C)O)C[C@H](C)O	584904313	HIJOMHQVKSILEM-PMPSAXMXSA-N	271.445	2.823	0	50	CFAA	
CN(C[C@H]1Cc2ccccc2O1)C(=O)c1ncoc1C1CC1	584887960	XBMSADHJZUWZTF-CYBMUJFWSA-N	298.342	2.628	0	50	CFAA	
COc1ccc(-n2nnc(-c3ccccc3)c2N)cc1	71772912	CDSBFQALDZZECV-UHFFFAOYSA-N	266.304	2.525	0	50	CFAA	
COCc1ccccc1CNc1ccc2c(c1)CCNC2=O	1875279960	MQZNJOAYDJKLHU-UHFFFAOYSA-N	296.370	2.731	0	50	CFAA	
O=C(NC1CC1)c1cc2c([nH]c3ccccc32)c(=O)s1	952987237	UGJWASWGRLLYNU-UHFFFAOYSA-N	284.340	2.635	0	50	CFAA	
O=C(O)Cc1ccc2ncc(Br)cc2c1	72190331	PQGUOWWMXHPEKE-UHFFFAOYSA-N	266.094	2.624	0	50	CFAA	in-vitro
Cn1c(O)nc2ccc(C(=O)N3CC[C@@H]3C3CCCC3)cc21	889401980	AISOSCSRASWWGA-CQSZACIVSA-N	299.374	2.684	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)no1	1565531232	DCRZNJDWLMDSBN-ZOWXZIJZSA-N	274.364	2.702	0	50	CFAA	
Cc1cccc2c1OCC[C@@H]2NC(=O)c1ccncc1	170608552	BIOLIWWGSOKICE-AWEZNQCLSA-N	268.316	2.644	0	50	CFAA	
C[C@@H]1CCN(Cc2cnnn2C)c2ccccc2S1	225416003	JBLQGOKJOVCOBN-LLVKDONJSA-N	274.393	2.706	0	50	CFAA	
CC(C)CCOC1CCN(C(=O)c2ccc[nH]2)CC1	192857416	XFMVDGDKTOWIBF-UHFFFAOYSA-N	264.369	2.682	0	50	CFAA	
C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)CC[C@@H](C)c1ccccc1	193963008	RDHRJKZXSBQHAD-QLFBSQMISA-N	297.464	2.934	0	50	CFAA	
Cc1nnsc1C(=O)N(C)Cc1ccc(Cl)cc1	194796263	PAYQDXOVXXEKPJ-UHFFFAOYSA-N	281.768	2.772	0	50	CFAA	
CC1(C)CCCN(c2ccnc(NC[C@@H]3CCCO3)n2)C1	656103936	UJLOLSJTKKPZOZ-ZDUSSCGKSA-N	290.411	2.694	0	50	CFAA	
CC(=O)c1ccc(N(C)CCN(C)C2CCCC2)nc1	1529109533	CYSHNDCEAUSBQC-UHFFFAOYSA-N	275.396	2.595	0	50	CFAA	
CCCC[C@@H]1CN(c2ncccn2)C[C@H](C2CC2)O1	1704355325	QNPZGGYQCSQAPK-ZIAGYGMSSA-N	261.369	2.651	0	50	CFAA	
O[C@H]1CCCC[C@H]1CNc1nc(C(F)(F)F)ns1	228780445	KKQUOSQMMRMYSB-BQBZGAKWSA-N	281.303	2.520	0	50	CFAA	
COc1cc(F)ccc1CN1CCC(C2(O)CC2)CC1	1772813295	ZJTNPXPGNBBVFS-UHFFFAOYSA-N	279.355	2.571	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@H]1CCCO1	12383283	PRPOLTJFFVZWJD-ZWNOBZJWSA-N	267.756	2.566	0	50	CFAA	
Cc1ccccc1[C@@H](CC(=O)N(C)CCO)c1ccccc1	14976366	BBYUNVQFFCETCC-SFHVURJKSA-N	297.398	2.968	0	50	CFAA	
C[C@H](NC(=O)N(C)C[C@@H]1CCCC[C@H]1O)c1ccco1	252486725	MNUSAQZPSCSFIW-RWMBFGLXSA-N	280.368	2.533	0	50	CFAA	
Cc1ccccc1C[C@@H](NC(=O)OC(C)(C)C)C(=O)O	2567266	PCGOCPOJLMLJAR-GFCCVEGCSA-N	279.336	2.515	0	50	CFAA	in-vitro
C[C@@H](CO)N[C@H]1CCCOc2cc3c(cc21)CCCC3	126751515	JEQAFIMBQVKUEU-LRDDRELGSA-N	275.392	2.750	0	50	CFAA	
C[C@]1(c2nc(-c3cccc4[nH]ccc34)no2)CCOC1	546976953	HCJOLHCMPJZUQM-HNNXBMFYSA-N	269.304	2.896	0	50	CFAA	
Cc1ocnc1C(=O)N(c1nc2ccccc2o1)C1CC1	905871749	NJYZYEJFHFDECS-UHFFFAOYSA-N	283.287	2.933	0	50	CFAA	
CCCCOC(=O)Nc1cccc(C(=O)OC)c1	1770652	HPXWKFHYUTUJNC-UHFFFAOYSA-N	251.282	2.822	0	50	CFAA	
COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1	187302	POADMRQYSLLTGQ-UHFFFAOYSA-N	270.284	2.857	0	50	CFAA	
Fc1cccc(Cl)c1COn1nnc2ccccc21	614676	SQPMZAGAGOBMKH-UHFFFAOYSA-N	277.686	2.853	0	50	CFAA	
C[C@H](CN[C@@H]1C[C@H](N)c2ccccc21)c1nccs1	261565415	FOPBTHVZORBRDQ-DDTOSNHZSA-N	273.405	2.981	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1	403353098	GBFYMDHNHCNYSR-SYQHCUMBSA-N	279.380	2.669	0	50	CFAA	
CC(C)c1ccc(-c2n[nH]c3ncnc(N)c23)cc1	426677954	HYKOOUYVOSTWEW-UHFFFAOYSA-N	253.309	2.726	0	50	CFAA	
O=C(COc1ccsc1)O[C@H]1C[C@H]2C[C@H]1C[C@@H]2F	2325779865	LUVJUMDYRURRMU-QCZKYFFMSA-N	270.325	2.807	0	50	CFAA	
Cc1sc2ncnc(S[C@H](C)C(=O)O)c2c1C	84923	XBVBOHVUUTUFDC-SSDOTTSWSA-N	268.363	2.873	0	50	CFAA	
Cc1cc(=O)[nH]c(SCc2ccccc2F)n1	150595	KFRWATWSUDVAPM-UHFFFAOYSA-N	250.298	2.510	0	50	CFAA	
O=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1	266951	QIQXSDGBZBAACD-UHFFFAOYSA-N	290.363	2.870	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)NCc2ccc(C)cc2)cc1	407926	VPUCCLQGHAZBIX-UHFFFAOYSA-N	283.327	2.850	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)NCc1ccco1	449649	SDZZHLXLVZFHKQ-UHFFFAOYSA-N	265.696	2.872	0	50	CFAA	
Cc1nc(-c2ccc3c(c2)NC(=O)C3)nc(C)c1C	2356136605	AXKDIEBDXNFNCY-UHFFFAOYSA-N	253.305	2.563	0	50	CFAA	
CN1CCC(OC(=O)c2cc3ccccc3o2)CC1	4476140	WUZDILKTXWSPLI-UHFFFAOYSA-N	259.305	2.684	0	50	CFAA	
CCc1nc2n(CCN3CCCCC3)c3ccccc3n2n1	4951422	XDMYHKHNMMFMBR-UHFFFAOYSA-N	297.406	2.732	0	50	CFAA	
O=c1[nH]cnc2c1C1(CCCC1)Cc1ccccc1-2	8670109	OPZOHNKLBQDGKC-UHFFFAOYSA-N	252.317	2.805	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccncc2)C1	114295305	HRVKCBKFPSDJGL-GFCCVEGCSA-N	263.341	2.503	0	50	CFAA	
Cc1ccc2c(c1)c(CNC(=O)c1occc1C)nn2C	67649692	RJBQQDHARDDMLD-UHFFFAOYSA-N	283.331	2.713	0	50	CFAA	
COc1ccc(-c2cc(C(C)(C)NC(C)=O)on2)cc1	4344136	PULXHBOOTRHWGN-UHFFFAOYSA-N	274.320	2.721	0	50	CFAA	
O=C(CCN1CC=CCC1)N1CCCc2ccccc21	65432712	KUERJOKZFOJJPN-UHFFFAOYSA-N	270.376	2.618	0	50	CFAA	
Cc1cc(-n2nc(C3CC3)nc2-c2ccno2)ccn1	65395214	HXUHWCSKLHQEIB-UHFFFAOYSA-N	267.292	2.503	0	50	CFAA	
Cc1cc(CNC(=O)CCCOCc2ccccc2)on1	64942101	KUHSEXKUUWLZSL-UHFFFAOYSA-N	288.347	2.596	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1c(C)c2ccccc2n1C	216311045	WMGRRWXHQFKZDY-CYBMUJFWSA-N	286.375	2.738	0	50	CFAA	
CCC[C@]1(CO)CCCN(C(=O)c2cc(F)ccc2O)C1	219114112	ZPSUJMYAYMKSKI-INIZCTEOSA-N	295.354	2.546	0	50	CFAA	
CC(=O)c1ccc(NCc2cnn(C(C)C)c2)nc1	32580907	IAILQBCOQUSLHY-UHFFFAOYSA-N	258.325	2.674	0	50	CFAA	
C[C@H](NCCC1OCCO1)c1nc(C(C)(C)C)cs1	126900753	WJJKSOROWVHXHT-JTQLQIEISA-N	284.425	2.854	0	50	CFAA	
O=C(O)c1ccc2c(c1C(=O)O)[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@H]31	216409640	GJAIABJXCAUQMR-OBBWGPJDSA-N	268.268	2.636	0	50	CFAA	
O=C(N[C@H]1C=CCCC1)N1CCC[C@]2(CCCOC2)C1	334302961	FQDSLCOHFIKBLV-HOCLYGCPSA-N	278.396	2.697	0	50	CFAA	
NCCCCCC(=O)OCc1cccc(Cl)c1	87090591	JIMQXBJSBNZLIS-UHFFFAOYSA-N	255.745	2.902	0	50	CFAA	
CN1CCCC12CCN(C(=O)[C@@H]1[C@H]3CCCC[C@H]31)CC2	336537040	DTYKJJJQNQEENG-FICVDOATSA-N	276.424	2.509	0	50	CFAA	
CC(C)(C)CCC(=O)NCCc1noc(C(F)(F)F)n1	426689010	AGKHVCWQOPEPEX-UHFFFAOYSA-N	293.289	2.573	0	50	CFAA	
COc1cccc(F)c1CN1CCCC2(CCNCC2)C1	426531783	PJHLXKZDSWXBEV-UHFFFAOYSA-N	292.398	2.800	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	239235407	VXANJAOEFBXQBZ-PKCACUDHSA-N	291.391	2.594	0	50	CFAA	
CCCN(CC1CC1)c1nc2c(s1)c(C)nn2C	95500026	ZEFNIUCMUGJUOO-UHFFFAOYSA-N	264.398	2.965	0	50	CFAA	
CCCCN(C)C(=O)[C@H](c1ccc(F)cc1)N(C)C	95381093	BXHUVMZWHQTWGC-AWEZNQCLSA-N	266.360	2.687	0	50	CFAA	
CCCCN(Cc1ccccn1)C(=O)c1cnn(CC)c1	97757853	QWXSPUVDJNHMIE-UHFFFAOYSA-N	286.379	2.741	0	50	CFAA	
C[C@H](CCCN)NC(=O)c1c[nH]cc1-c1ccc(F)cc1	295201203	KGWDVAYXPQQFKD-LLVKDONJSA-N	289.354	2.678	0	50	CFAA	
c1nc(C[C@@H]2CCCOC2)n(CC2CCCCC2)n1	96162244	VHEAHQRDMPIPLR-AWEZNQCLSA-N	263.385	2.828	0	50	CFAA	
CN1CCCCC[C@H]1C(=O)NCc1ccc(Cl)s1	91792921	RIEBMFMXEAFHJF-NSHDSACASA-N	286.828	2.892	0	50	CFAA	
O=C1CC[C@]2(CCOC2)CN1Cc1ccc2[nH]ccc2c1	91551332	ORCCJSKZBYEYJT-KRWDZBQOSA-N	284.359	2.697	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(CCc3csc(C)n3)C2)n1	244723694	MFPSIWHJOPQPDI-OAHLLOKOSA-N	290.436	2.754	0	50	CFAA	
O=C(O)c1ccc(Cl)c(F)c1Br	113917573	CPXFMJZURXTLMQ-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
COCCC(=O)c1cccnc1NC(=O)OC(C)(C)C	725346639	QIAKNIVTVXSBPQ-UHFFFAOYSA-N	280.324	2.648	0	50	CFAA	
CC[C@H](C(=O)N(C)Cc1ccnc(C)c1)n1cccc1	584895738	KILUYVKHVBQJQY-OAHLLOKOSA-N	271.364	2.801	0	50	CFAA	
O=C(NCCc1nc2ccccc2o1)c1cccn1C1CC1	828185324	UNKGEHUDQWYPNV-UHFFFAOYSA-N	295.342	2.937	0	50	CFAA	
COc1cccc(C)c1C(=O)NCCNc1ncccc1C	824795670	ONGZIMZQHRZTQW-UHFFFAOYSA-N	299.374	2.549	0	50	CFAA	
Cc1cccc(OCCOCCNC(C)C)c1C	2981115	FVTKXJLFQGFEBO-UHFFFAOYSA-N	251.370	2.697	0	50	CFAA	
C[C@H](NC(=O)CCN1CCCCCC1=O)C1=CCCCC1	670467477	KCEPDQRTKBFRBI-AWEZNQCLSA-N	292.423	2.784	0	50	CFAA	
CC1(C(=O)NCc2c[nH]nc2-c2cccc(F)c2)CC1	1875296557	DCPTYCZSUHMXJM-UHFFFAOYSA-N	273.311	2.632	0	50	CFAA	
C1CO[C@@H](c2noc(C3CCN(CC4CC4)CC3)n2)C1	1875281017	LCXYOCUAMDNICJ-CYBMUJFWSA-N	277.368	2.511	0	50	CFAA	
Cc1ccc(CN[C@@H](C)c2nncn2C)c2cccnc12	952983669	QIXVMJSJDVZDFX-LBPRGKRZSA-N	281.363	2.523	0	50	CFAA	
Clc1nccnc1N1CCC(c2ccccn2)CC1	892965042	GJXCQVQRANWEEO-UHFFFAOYSA-N	274.755	2.909	0	50	CFAA	
CC(C)(C)CCCNc1n[nH]c([C@@H]2CCOC2)n1	1776005148	APJLQUKKRXJZQG-SNVBAGLBSA-N	252.362	2.547	0	50	CFAA	
CCNC(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1	85477246	DOZVHTQLNZVOFG-UHFFFAOYSA-N	283.327	2.730	0	50	CFAA	in-vitro
COc1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1Cl	86595832	MJPBHRBRHMMATH-PHIMTYICSA-N	268.788	2.531	0	50	CFAA	
Cc1cnc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)o1	276039201	RWNLBMIHLIALPP-AWEZNQCLSA-N	286.379	2.922	0	50	CFAA	
O=c1c(Cl)c[nH]c2cc(Br)ccc12	41702029	SBLLWZADBFGUOE-UHFFFAOYSA-N	258.502	2.944	0	50	CFAA	in-vitro
OC[C@H]1C=C[C@@H](NCc2sccc2Br)C1	170080529	ITMQXSHDJSLOFH-DTWKUNHWSA-N	288.210	2.537	0	50	CFAA	
CCO[C@H](CNc1ncccc1C(=O)NC)c1ccccc1	302802031	CROWPWJEAPGXLV-OAHLLOKOSA-N	299.374	2.631	0	50	CFAA	
CC(=O)N1CCC[C@H]1C1CCN(Cc2ccccc2)CC1	170598198	DFPZNLVHLIGIRU-SFHVURJKSA-N	286.419	2.910	0	50	CFAA	
O=C1CCC(CC(=O)N2CCC[C@@H]3CCC[C@@H]32)CC1	170608833	CWDQKCIEJSLKJX-ZFWWWQNUSA-N	263.381	2.927	0	50	CFAA	
C[C@H]1CCCCN1c1nnc(-c2ccccc2)n1C	225687901	ADGXZOGKRRXDTA-LBPRGKRZSA-N	256.353	2.861	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=O)N2CC[C@H]2c2cccc(F)c2)C1	656335677	HSGHATQNPKBXBC-ZNMIVQPWSA-N	292.354	2.850	0	50	CFAA	
COc1cc(CNc2ccc3c(c2)CCNC3=O)ccc1C	656776918	VHXUQZSWQWTJHJ-UHFFFAOYSA-N	296.370	2.902	0	50	CFAA	
CCc1cc(C(=O)NC[C@@H](CO)C2CCC2)oc1CC	585082388	LLMMGFRLYBTSHY-ZDUSSCGKSA-N	279.380	2.543	0	50	CFAA	
C[C@H]1CCN(Cc2ccccc2)C[C@@H]1NC(=O)c1cc[nH]c1	585128907	QPDODYLQAQGEIO-YOEHRIQHSA-N	297.402	2.655	0	50	CFAA	
CN(CCC[C@H]1CCCO1)CC(=O)NCC1CCCCC1	1506422050	NVWJYCCIQMXDEK-INIZCTEOSA-N	296.455	2.574	0	50	CFAA	
Cc1cc(C)n(CCCN(C)c2ccncc2F)n1	1506424905	MNNPGYLSHJAJIX-UHFFFAOYSA-N	262.332	2.561	0	50	CFAA	
CCCC[C@@H]1CN(c2ccc(C)nn2)C[C@H](C2CC2)O1	1529151169	HBFXIUTVXBQIBY-HUUCEWRRSA-N	275.396	2.959	0	50	CFAA	
COc1ccc(NC(=O)c2c(C)noc2C)c(C)c1	13326295	PYRMKKCZXUHOKN-UHFFFAOYSA-N	260.293	2.861	0	50	CFAA	
CC[C@@H]1CN(Cc2nc(-c3ccccc3)[nH]c2C)CCN1C	19732969	JTGGZFBAYCFZMV-MRXNPFEDSA-N	298.434	2.911	0	50	CFAA	
CCOc1ccc(CNC[C@@H](O)c2ccccc2)cc1	19871891	JBOCIVFYQFWXFJ-QGZVFWFLSA-N	271.360	2.909	0	50	CFAA	
FC1(F)CCN(c2ncccc2C(F)(F)F)C1	169725701	IKNBKCRSIOSRAN-UHFFFAOYSA-N	252.186	2.946	0	50	CFAA	
Cc1nc(-c2ccccc2)ncc1C(=O)N1CCSCC1	153165839	PBUGWGAEYXDFMD-UHFFFAOYSA-N	299.399	2.641	0	50	CFAA	
CN(C)Cc1cccc(-c2nccn2[C@H]2CCCN(C)C2)c1	1857672640	VHUVZJNNZNTFBW-KRWDZBQOSA-N	298.434	2.878	0	50	CFAA	
COc1ccc(CCNc2nc(C)cc(C)n2)cc1OC	150090	DXLDBODRSJTWAS-UHFFFAOYSA-N	287.363	2.765	0	50	CFAA	
O=C(O)c1cc2cc(NC(=O)c3ccco3)ccc2o1	439994664	ODPLYCWCFNCCDL-UHFFFAOYSA-N	271.228	2.976	0	50	CFAA	
COC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	183559	JHIVGAZTQWZYAC-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
CC(C)N1CCC(NC(=O)Nc2ccccc2)CC1	6726241	NZRVZIYOUIHPTE-UHFFFAOYSA-N	261.369	2.681	0	50	CFAA	
OCc1ccc(-c2cc(N3CCCCC3)ncn2)cc1	32561719	YGTKVIWJMPBXEN-UHFFFAOYSA-N	269.348	2.626	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1Cc1cccc2ccoc12	263424369	QADLASVSIMNPQO-ZDUSSCGKSA-N	259.305	2.872	0	50	CFAA	
CN(CC1(C)COC1)[C@@H]1CCCN(Cc2ccccc2)C1	350732309	LXPDRUBTISUGMM-QGZVFWFLSA-N	288.435	2.619	0	50	CFAA	
CCCOC[C@@H]1CCN(Cc2noc(CC(C)C)n2)C1	670459770	YDTRSXJVJIFMND-CYBMUJFWSA-N	281.400	2.517	0	50	CFAA	
Nc1ccccc1CCCN1CC[C@@H](N2CCCCC2)C1	228141704	ZSBVTTCUYBOVJZ-QGZVFWFLSA-N	287.451	2.762	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(C)C)cc1	42888	DLRFGDPJTBWVHS-CQSZACIVSA-N	288.347	2.611	0	50	CFAA	
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1	44431	PSSDDHSCEICJEX-INIZCTEOSA-N	297.354	2.509	0	50	CFAA	biogenic
CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1	57806	JQYDECSZBZCKFQ-UHFFFAOYSA-N	259.305	2.842	0	50	CFAA	biogenic
COc1ccc(Cc2nc(-c3cccnc3)no2)cc1	85421	GULGHXHJUDGKCV-UHFFFAOYSA-N	267.288	2.731	0	50	CFAA	
COc1ccc(CC(=O)c2ccc(O)cc2O)cc1	163657	XHBZOAYMBBUURD-UHFFFAOYSA-N	258.273	2.532	0	50	CFAA	biogenic,in-vitro
O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	185393	PVXCQHHWNDJIJP-OKILXGFUSA-N	270.284	2.723	0	50	CFAA	in-vitro
COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2=O	194913	JPFMWFILUYRRCC-UHFFFAOYSA-N	297.310	2.813	0	50	CFAA	
COc1cc(SC)ccc1C(=O)NCc1cccnc1	373354	JLFHBWZWBOWOQQ-UHFFFAOYSA-N	288.372	2.742	0	50	CFAA	
COC(=O)CC1CCN(C(=O)OCc2ccccc2)CC1	2577439	BQZCKUIDFAVCTI-UHFFFAOYSA-N	291.347	2.598	0	50	CFAA	
CN(C)CCCNC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C	2899325	TWZZTFDWLZJSSG-KOLCDFICSA-N	293.238	2.646	0	50	CFAA	
NC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1	2878428	AQNBLBCEUYPJJR-UHFFFAOYSA-N	282.343	2.747	0	50	CFAA	
CC(C)c1nocc1C(=O)N[C@H]1C[C@H](O)c2ccccc21	862191189	KILIWKYROSNOND-KBPBESRZSA-N	286.331	2.706	0	50	CFAA	
N=C(COc1ccc(Cl)cc1)c1c(O)cc(O)cc1O	22204263	WBWDMKMBHJFVLD-UHFFFAOYSA-N	293.706	2.904	0	50	CFAA	
C[C@H](c1ccc(Br)cc1)N1CCN(C)CC1	112406320	VIGFOTSACNBRLA-LLVKDONJSA-N	283.213	2.758	0	50	CFAA	
Cc1ccc([C@@H](NC(N)=O)c2ccccc2F)cc1	23550199	BVHANGZFJFZKHW-CQSZACIVSA-N	258.296	2.892	0	50	CFAA	
CCCn1cc(C(=O)Nc2cc(-c3ccco3)nn2C)cn1	252499912	SIXQGFIRRZDASQ-UHFFFAOYSA-N	299.334	2.539	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1O[C@H](C)C[C@@H]1C)c1ccc(F)c(F)c1	252523131	BYFACPQTBQDYMB-AEISUSGSSA-N	283.318	2.956	0	50	CFAA	
CC(C)OCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C	253430930	SPNJUVCTJQQQFJ-GXTWGEPZSA-N	279.355	2.955	0	50	CFAA	
COc1ccc(C2=CCCS2(=O)=O)c2ccc(C)nc12	67947706	IRYAZUXIUGTZIQ-UHFFFAOYSA-N	289.356	2.711	0	50	CFAA	
COc1ccc([C@H]2C[C@H](C)N(CCCC(=O)O)C2)cc1	151042816	SBKTUQLSABKMNW-JSGCOSHPSA-N	277.364	2.738	0	50	CFAA	
CCN(C(=O)CCN1CCCO1)C1CCCCCC1	67676089	BOQDVCTZLLPDGN-UHFFFAOYSA-N	268.401	2.585	0	50	CFAA	
O=C(NCc1ccc[nH]1)[C@H]1CCCCN1Cc1ccccc1	173385264	QLWXYYTYNYOWLH-QGZVFWFLSA-N	297.402	2.686	0	50	CFAA	
CCc1ccc([C@@H]2CN(CC3CCNCC3)CCO2)cc1	261792196	GFPPJMMMVHEQMO-SFHVURJKSA-N	288.435	2.622	0	50	CFAA	
Cc1cccc(NC(=O)NC[C@@H]2CCO[C@@H]2C(C)C)n1	124320152	SSKRIXAQYBWOLC-GXTWGEPZSA-N	277.368	2.573	0	50	CFAA	
CC1CCC(N(C(=O)/C=C/CN(C)C)C2CC2)CC1	491646899	VQWGDCDTGPOXJU-SNAWJCMRSA-N	264.413	2.674	0	50	CFAA	
COc1ccc([C@@H](C)Cc2nc(C3(N)CCC3)no2)cc1	262030742	XCCQVLIUTXTKRE-NSHDSACASA-N	287.363	2.762	0	50	CFAA	
COc1ccc(OC2CCN(C[C@@H]3CCOC3)CC2)cc1	72125446	NFKFTJBCZKOLJS-AWEZNQCLSA-N	291.391	2.575	0	50	CFAA	
Cc1nc(=Nc2cn(C)nc2C2CCCCC2)s[nH]1	333689929	MKFVETQSYGTZRX-UHFFFAOYSA-N	277.397	2.793	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](c3ccccc3)C2)[nH]n1	71750635	JURBBWVJGWADTI-AWEZNQCLSA-N	269.348	2.738	0	50	CFAA	
COC(=O)c1n[nH]cc1CN(C)[C@@H]1CCCc2ccccc21	72122595	HMPOLDTXRCVLNA-OAHLLOKOSA-N	299.374	2.706	0	50	CFAA	
CCCn1ccnc1CN1CCN(C)C[C@@H]1c1ccccc1	215329181	ZBZSVTCVGIWVBL-QGZVFWFLSA-N	298.434	2.782	0	50	CFAA	
Cc1cnccc1CN(C)Cc1cnn(C(C)C)c1	216023286	ZBVSGNASEDVVOT-UHFFFAOYSA-N	258.369	2.799	0	50	CFAA	
CN(C(=O)OC(C)(C)C)c1cccc(C(=O)O)c1	44857665	WKBGXDWFIPYTBR-UHFFFAOYSA-N	251.282	2.756	0	50	CFAA	
CC[C@H](O)c1nccn1Cc1ccc(C(F)(F)F)cn1	289315923	BSMFHQNWDFDBTK-NSHDSACASA-N	285.269	2.789	0	50	CFAA	
CCOC(=O)CSCc1cnc(Cl)s1	86777687	XAZOGDSNZHIHFR-UHFFFAOYSA-N	251.760	2.593	0	50	CFAA	
CCOC(=O)c1noc2cc(Br)ccc12	40434554	ADEQGMXEHRCMKL-UHFFFAOYSA-N	270.082	2.767	0	50	CFAA	
COc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)n[nH]1	426490062	KPBKXVPVEAFBGL-NSHDSACASA-N	272.352	2.637	0	50	CFAA	
CC(C)Cc1cc(C(=O)NCCCc2ccccn2)on1	91757395	SDBPLWYKZBAJFK-UHFFFAOYSA-N	287.363	2.631	0	50	CFAA	
CCc1csc(CCNC(=O)Nc2ccc(F)nc2)n1	96179920	ORTOXSXPZLFHEM-UHFFFAOYSA-N	294.355	2.604	0	50	CFAA	
CCCn1ncc(CN2CCN[C@H](c3ccccc3)C2)c1C	230509651	GGFKDCSQSHTTLW-SFHVURJKSA-N	298.434	2.748	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccc(C(N)=O)cc1)C2	95521779	HLMLXBGOSPEDST-ZDUSSCGKSA-N	297.354	2.588	0	50	CFAA	
COCC[C@]1(CO)CCCN(CCCc2ccccc2)C1	91625019	YIXCLBXWAJBQMV-GOSISDBHSA-N	291.435	2.730	0	50	CFAA	
CCN(C(=O)OCc1ccccc1)C1CCOCC1	255188905	MKQKMDNCEPMPLQ-UHFFFAOYSA-N	263.337	2.824	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1OCC(=O)NCc1cncc(C)c1	185301005	KLJCITYXCIFVMU-CVEARBPZSA-N	290.407	2.992	0	50	CFAA	
CCc1ccc2ncn(CC3(COC)CCC3)c(=O)c2c1	584886009	GCCURQVLOTYTHX-UHFFFAOYSA-N	286.375	2.776	0	50	CFAA	
COCCC(=O)Nc1ccc(OC[C@@H]2CCCCO2)cc1	824371956	FUWWIVWACPDUSF-HNNXBMFYSA-N	293.363	2.610	0	50	CFAA	
CCc1ccc(C(=O)N(C)CCN(C)C2CCCC2)[nH]1	584898367	YUALPOSHPLPDTB-UHFFFAOYSA-N	277.412	2.524	0	50	CFAA	
CC(C)(C)c1onc(-c2nccs2)c1C(=O)O	675057345	CAUYIOZJEKRHNL-UHFFFAOYSA-N	252.295	2.794	0	50	CFAA	
COc1ccc(/C=C/CN(C)CC2(C)COC2)cc1	670460674	AHARODRWFUGTPG-SNAWJCMRSA-N	261.365	2.677	0	50	CFAA	
Cc1ncc(COc2cnn(Cc3ccc(F)cc3)c2)cn1	1875313512	SSXGIWMMJYKRMM-UHFFFAOYSA-N	298.321	2.748	0	50	CFAA	
C[C@@H](N=c1[nH]c2ccccc2o1)c1cc2n(n1)CCCC2	1875287193	XXMWDKBRNREGMO-LLVKDONJSA-N	282.347	2.956	0	50	CFAA	
Clc1cnccc1-c1nnc([C@H]2CCCOC2)o1	886028006	OEJHAKWULWQKOS-QMMMGPOBSA-N	265.700	2.679	0	50	CFAA	
O=C1CC[C@@H](c2cccc(NCc3nccn3C3CC3)c2)N1	894923588	USGOPFMDTBJIAN-HNNXBMFYSA-N	296.374	2.781	0	50	CFAA	
CC(=O)NC(C)(C)C[C@@H](C)NCCc1sccc1C	1506431383	IUJXKQWRBUXERN-GFCCVEGCSA-N	282.453	2.882	0	50	CFAA	
COc1c(F)cccc1CN1CCO[C@H]2CCCC[C@@H]21	1565516109	ZNIIADBJQJXVBG-GJZGRUSLSA-N	279.355	2.978	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C[C@@H](O)C(F)(F)F)CC1	79035903	YLPPNASJYIAVQZ-SNVBAGLBSA-N	297.317	2.947	0	50	CFAA	in-vitro
CC(C)c1nc(N(C)CCN(C)C)cc(C(C)(C)C)n1	302896493	PDCKGLWTCLFFQX-UHFFFAOYSA-N	278.444	2.895	0	50	CFAA	
Cc1cc(N[C@@H](C)c2ncc[nH]2)nc(-c2ccncc2)n1	225648930	MIRYUPVUPBDILN-NSHDSACASA-N	280.335	2.743	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(Cc2cccc(F)c2)CC1	191409421	ZHVUFIFVZOLANO-OAHLLOKOSA-N	279.355	2.943	0	50	CFAA	
CC[C@@H](C)[C@H]1NC(=O)N(c2ccc(OC(F)F)cc2)C1=O	272359652	YNYHTLVNJRZICU-LDYMZIIASA-N	298.289	2.759	0	50	CFAA	
C[C@H]1CCCN(CC[S@@](=O)c2ccccc2)C1	170617590	XWIBCLLRUOHOSS-SUMWQHHRSA-N	251.395	2.526	0	50	CFAA	
O=C(c1ccnc2ccccc12)N1CCN2CCCC[C@@H]2C1	195085376	VDYMYOHNTOKGHV-CQSZACIVSA-N	295.386	2.545	0	50	CFAA	
C[C@H](Cc1cnccn1)NCc1ncc(Cl)cc1Cl	1857530354	VOZBRXMIBLFVIL-SECBINFHSA-N	297.189	2.899	0	50	CFAA	
COc1ccccc1OCCCN(C)c1ccnc(C)n1	1529101807	NBDNRZBYFJSQAX-UHFFFAOYSA-N	287.363	2.699	0	50	CFAA	
O=C(NCC1(C(=O)O)CCCCC1)c1cccs1	137984279	LHPNCXNBJOWDMA-UHFFFAOYSA-N	267.350	2.513	0	50	CFAA	
NC(=O)Nc1cc(Br)ccc1N1CCCC1	154582550	UOCRPIOIRQQLSL-UHFFFAOYSA-N	284.157	2.540	0	50	CFAA	
CSc1ccc(Br)cc1CC(=O)O	218430864	DWMDOOMIGQYKFZ-UHFFFAOYSA-N	261.140	2.798	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)C(F)(F)F	5730637	BUKDWQICSAAFJH-DGCLKSJQSA-N	298.308	2.692	0	50	CFAA	
Cc1ccnc(NC(=O)COc2ccc(Cl)c(C)c2)n1	13745292	NYXUGPQQDSYVJQ-UHFFFAOYSA-N	291.738	2.764	0	50	CFAA	
CCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1	13944134	SRHNEFNWCNLADH-CQSZACIVSA-N	288.391	2.573	0	50	CFAA	
c1ccc(CN2CCNC[C@H]2c2ccccc2)cc1	19366321	FELMQTQLBFMOHQ-KRWDZBQOSA-N	252.361	2.833	0	50	CFAA	
c1ccc(CCCN2CCN(Cc3ccncc3)CC2)cc1	19371125	CBIJCOBXRXLBPX-UHFFFAOYSA-N	295.430	2.832	0	50	CFAA	
COc1cccc(CN[C@H](C)[C@@H](O)c2ccccc2)c1	19871897	MHEHZSWZFJUYMH-CXAGYDPISA-N	271.360	2.907	0	50	CFAA	
O=C(O)c1cccc(COCC(F)(F)C(F)F)c1	4278515	UJRKOQZRAZJBIT-UHFFFAOYSA-N	266.190	2.802	0	50	CFAA	
CC(=O)N1N=C(c2cccc(O)c2)C[C@@H]1c1ccco1	6697973	CSPBECMVUQRCOY-CQSZACIVSA-N	270.288	2.683	0	50	CFAA	
COc1cccnc1CN(CC1CCC1)C[C@H]1CCCO1	1857698854	LLJFFTGVMFYZCK-OAHLLOKOSA-N	290.407	2.871	0	50	CFAA	
CC(C)Cc1ccccc1CNC(=O)[C@@]1(C)CCNC1	638451942	ONWKMXQIPDXRBN-KRWDZBQOSA-N	274.408	2.501	0	50	CFAA	
Cc1ccccc1OCCCN(C)C(=O)c1cocn1	264131114	DXDXZSAXQDZNGU-UHFFFAOYSA-N	274.320	2.524	0	50	CFAA	
C[C@@H]1CCCN(C[C@H]2CN(c3ccccc3)C(=O)O2)C1	225228559	XQDKPUIIDNGSCQ-HIFRSBDPSA-N	274.364	2.744	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(=NCc2cccc(F)c2)[nH]1	408514016	UGSGPFWZFLTICH-UHFFFAOYSA-N	285.244	2.977	0	50	CFAA	
O=C(O[C@@H]1CCN[C@@H]2CCCC[C@@H]21)c1ccccc1	4015791	MHURPUBOKOVYBH-RRFJBIMHSA-N	259.349	2.764	0	50	CFAA	
CCCCCCS(=O)(=O)Cc1ccc(C=O)cc1	2028789	ZRUMXQSQDFEWCI-UHFFFAOYSA-N	268.378	2.994	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H](C(F)(F)F)C1	216307960	FZQHRSMRHOQSOY-JGVFFNPUSA-N	297.273	2.507	0	50	CFAA	
CCOc1ccc(C(=O)n2nnc3ccccc32)cc1	183726	GEIYGJHAIMUPEF-UHFFFAOYSA-N	267.288	2.519	0	50	CFAA	
N=C(NC(=O)c1ccccc1)N1N=CC[C@H]1c1ccccc1	217436	YVPAOEODYHPGLH-HNNXBMFYSA-N	292.342	2.784	0	50	CFAA	
Cc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1	328801	KDFJURROAHZPAU-UHFFFAOYSA-N	269.410	2.954	0	50	CFAA	
COc1cc(C=O)ccc1OCc1cccc(C(=O)O)c1	337154	YRPDZJMOWUSLSW-UHFFFAOYSA-N	286.283	2.785	0	50	CFAA	
Cc1cccc(Nc2nc3ccccc3n3nnnc23)c1	812418	PFJPWAHAOJVVLY-UHFFFAOYSA-N	276.303	2.725	0	50	CFAA	
CC(=O)Nc1cccc(OC(=O)N2CCCCC2)c1	1069483	LBTGQWGECPSVSB-UHFFFAOYSA-N	262.309	2.630	0	50	CFAA	
COc1nccn2c(-c3cccc4ncccc34)cnc12	2356142018	ABAJCIZJJGAZRC-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
O=C(NC(=O)C12CC3CC(CC(C3)C1)C2)N1CCCCC1	4012662	AJOCVCIMFMPDDZ-UHFFFAOYSA-N	290.407	2.925	0	50	CFAA	
O=c1[nH]c(CSCc2ccco2)nc2ccccc12	4251130	LCCAVODNSACEMO-UHFFFAOYSA-N	272.329	2.950	0	50	CFAA	
COc1ccnc(CSC[C@H]2C[C@H]3CC[C@H]2O3)c1OC	419465970	QBGSGCNTIWOSLL-NQBHXWOUSA-N	295.404	2.900	0	50	CFAA	
C[C@H](c1ccc2ccccc2c1)N(C)CCS(C)(=O)=O	53642322	JFNQVHPACQSCJJ-CYBMUJFWSA-N	291.416	2.877	0	50	CFAA	
CC(=O)Nc1ccc(Nc2cc(N(C)C)nc(C)n2)cc1	21794002	AXGFCAORKGEVAF-UHFFFAOYSA-N	285.351	2.553	0	50	CFAA	
C[C@@H]1CN(CCOc2ccc3c(c2)CCC3)C[C@@H](C)O1	20653437	GMACMQQFZYBZSG-ZIAGYGMSSA-N	275.392	2.663	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCC2(CCNCC2)C1	67714344	IWYJDWJXRFYPQU-SDNWHVSQSA-N	260.381	2.758	0	50	CFAA	
Cc1nc(N2CCCC2)nc(N(C)Cc2cccnc2)c1C	65452395	IPROYYSIVFIFBW-UHFFFAOYSA-N	297.406	2.725	0	50	CFAA	
CCOC(=O)CSc1snnc1-c1ccccc1	1385698	MGTQBMIGNHMCIF-UHFFFAOYSA-N	280.374	2.860	0	50	CFAA	
CC(C)(C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1	3851695	PBMFHKKLTCMXMU-LBPRGKRZSA-N	261.321	2.623	0	50	CFAA	biogenic
CC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@]2(C)CC[C@]12O	71786363	PQUVTIVCCBHWFH-HJPIBITLSA-N	250.338	2.739	0	50	CFAA	
COCC(C)(C)C(=O)N[C@@H](C)c1ccc(OC)c(C)c1	215936985	RHCYTFBJQIGPDZ-LBPRGKRZSA-N	279.380	2.853	0	50	CFAA	
COc1ccc([C@H]2C[C@@H](C)N(CCCC(=O)O)C2)cc1	151042754	SBKTUQLSABKMNW-OCCSQVGLSA-N	277.364	2.738	0	50	CFAA	
CC(C)NC[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C	125729871	OOSYBHPKLURJSF-VXGBXAGGSA-N	286.416	2.745	0	50	CFAA	
Cc1[nH]ccc1C(=O)NC[C@H]1Oc2ccccc2[C@H]1C	368259841	GIEAIUFBCZZSNA-MEBBXXQBSA-N	270.332	2.618	0	50	CFAA	
Cc1nc([C@H]2CCCN2CC2CCNCC2)cs1	261954927	OLXOFJAFULRCJS-CQSZACIVSA-N	265.426	2.588	0	50	CFAA	
Cn1ccc2c(-c3ccc(SCC(N)=O)cc3)ccnc21	77341329	JLQFSDGJDGGABN-UHFFFAOYSA-N	297.383	2.818	0	50	CFAA	
CN(CCc1ccncc1)Cc1cc(C(C)(C)C)n[nH]1	215078321	PDLDTWNHOJBFFG-UHFFFAOYSA-N	272.396	2.777	0	50	CFAA	
O[C@@H](CN1CCC(C(F)(F)F)CC1)c1ccccc1	88432962	SBUDTEDYHMIXSQ-ZDUSSCGKSA-N	273.298	2.994	0	50	CFAA	
CCSCCC(=O)N1CC(Oc2ccccc2F)C1	221178266	OIIHJFHMXLUMCR-UHFFFAOYSA-N	283.368	2.559	0	50	CFAA	
Cc1ccc([C@@H](CNC(=O)c2ccn(C)c2C)N(C)C)cc1	195147562	HKQXFHVYACOMCU-QGZVFWFLSA-N	299.418	2.675	0	50	CFAA	
Cc1nc(C)c(C)c(NCCc2nc(C(C)C)no2)n1	91769550	SOIQVHQQPRQUMA-UHFFFAOYSA-N	275.356	2.563	0	50	CFAA	
CC1(C)CCC[C@H]1NC(=O)c1cnc(C2CC2)nc1	295084962	IWWRYNLMGMUAKJ-GFCCVEGCSA-N	259.353	2.663	0	50	CFAA	
COCC1(NC(=O)Nc2cccnc2Cl)CCCC1	96162065	UTSFUYZXIILKQL-UHFFFAOYSA-N	283.759	2.816	0	50	CFAA	
CCOC(=O)/C=C1/CCCN(C(=O)OC(C)(C)C)C1	95494740	ADHUSARVCHQJCU-LUAWRHEFSA-N	269.341	2.507	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccc(C(N)=O)cc1)C2	95521778	HLMLXBGOSPEDST-CYBMUJFWSA-N	297.354	2.588	0	50	CFAA	
O[C@H]1CCCOC12CCN(c1nccc3ccccc13)CC2	95365712	RZDSEFYPZSOLMV-INIZCTEOSA-N	298.386	2.745	0	50	CFAA	
c1ccc(COC2CCN(C3CCSCC3)CC2)nc1	244718860	LSGRPWYAWJDEOD-UHFFFAOYSA-N	292.448	2.958	0	50	CFAA	
O=C(Nc1ccnnc1)N1CC[C@H](c2ccccc2F)C1	297444703	PUVFNUJBXLULQY-NSHDSACASA-N	286.310	2.637	0	50	CFAA	
Cc1nc(C(C)(C)NC(=O)CCc2ccccc2F)no1	624704811	MKRCILJVOYCGNV-UHFFFAOYSA-N	291.326	2.501	0	50	CFAA	
COc1ccc(-n2ccc(Br)cc2=O)cc1	255189048	NJAOEMWCQWWGHN-UHFFFAOYSA-N	280.121	2.609	0	50	CFAA	
c1ccc(-c2ncc3c(n2)CN([C@@H]2CCSC2)C3)cc1	584894004	SXMSPFBAMLXILW-CQSZACIVSA-N	283.400	2.965	0	50	CFAA	
CCc1ocnc1C(=O)N[C@@H](CC)c1ccc(C)cn1	584890965	DKIIXJHDOHCJRH-NSHDSACASA-N	273.336	2.822	0	50	CFAA	
CCCc1ncncc1C(=O)N[C@H](C)c1csc(C)n1	584888446	WYOJGJYCPNXNLT-SECBINFHSA-N	290.392	2.685	0	50	CFAA	
Cc1nc2ccc(Cl)cn2c1CN(C)C[C@H]1CCCO1	670444299	NNGPUPYTCGWBSO-CYBMUJFWSA-N	293.798	2.907	0	50	CFAA	
CCOC(=O)CNc1cccc2c1CN(c1ccccn1)C2	271054701	CIMUTTSQGCWQAI-UHFFFAOYSA-N	297.358	2.577	0	50	CFAA	
O=C1OCC[C@@H]1CCCNCc1ccc2cc[nH]c2c1	873159320	JRXIEJLHHLKNGU-AWEZNQCLSA-N	272.348	2.601	0	50	CFAA	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc(C(C)(C)C)no1	952883522	UOKVBELYXURBII-VIFPVBQESA-N	297.424	2.987	0	50	CFAA	
c1csc(-c2cc(N[C@@H]3CCN(C4CC4)C3)ncn2)c1	1875271918	CVWALPXITWOWIY-LLVKDONJSA-N	286.404	2.854	0	50	CFAA	
CCN1C(=O)N[C@H]2C[C@@]1(c1ccncc1)Oc1ccccc12	1875319935	YZVIJNKJCNSWSY-YOEHRIQHSA-N	295.342	2.803	0	50	CFAA	
O=C(c1nc(C2CC2)no1)N1CC[C@H]2CCC[C@@H]2CC1	1875323826	AUAHBIMNGIMXHT-GHMZBOCLSA-N	275.352	2.599	0	50	CFAA	
c1ccc([C@H](Cn2cccn2)NCCCn2cccn2)cc1	952980956	BDMQSYRBKAFXRG-KRWDZBQOSA-N	295.390	2.501	0	50	CFAA	
CC1(C)C[C@@H](c2ccccc2)CN1C(=O)c1cnnc(O)c1	885232014	KBTGNWQIXXNKTI-CQSZACIVSA-N	297.358	2.591	0	50	CFAA	
COc1ccc(Cc2nnc([C@H]3CCCOC3)o2)cc1F	886066136	LJXLSZZKBCUPEC-NSHDSACASA-N	292.310	2.702	0	50	CFAA	
C=CC(=O)N[C@H]1CCCC[C@H]1OCc1ccccc1	1776005584	KOGMUQFDZKCLHK-LSDHHAIUSA-N	259.349	2.817	0	50	CFAA	
COc1ccc(OC)c([C@H](C(=O)O)N2CCCCCC2)c1	38086538	CAFMWFLQHLXEGJ-OAHLLOKOSA-N	293.363	2.706	0	50	CFAA	
O=C(NCCC1=CCCCC1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	169355217	MFNHOXMUXZEVAG-ZQDZILKHSA-N	289.375	2.516	0	50	CFAA	
C[C@H]1CN(C/C=C/c2ccccc2)C[C@@]2(CCOC2)O1	280154333	DWSRFXOTNHZXJG-JDMOEDKQSA-N	273.376	2.580	0	50	CFAA	
CN(C(=O)OCC1CCCCC1)c1ccn(C)n1	583652032	XFPSJPOJRNVSLO-UHFFFAOYSA-N	251.330	2.573	0	50	CFAA	
O[C@H](CNc1cccnn1)c1cc2ccccc2s1	757784540	GEGYGVBSKJADEE-LLVKDONJSA-N	271.345	2.837	0	50	CFAA	
CCOCCOCCCc1nc(-c2cccs2)no1	663300546	HTNRMNRDMKTSEE-UHFFFAOYSA-N	282.365	2.784	0	50	CFAA	
C[C@@]1(F)CCCN(C(=O)Nc2cnc(CC3CC3)nc2)C1	574768510	SIARDOJPKBSZRA-OAHLLOKOSA-N	292.358	2.785	0	50	CFAA	
CC(C)CCCC(=O)N[C@@H]1COC[C@H]1Cc1ccncc1	1529161411	IIEZPWDHGQMQLF-HZPDHXFCSA-N	290.407	2.582	0	50	CFAA	
CCc1cnc(C)nc1N(C)Cc1ccc(OC)cc1	1704280005	GBIRVUQEHSWLDI-UHFFFAOYSA-N	271.364	2.992	0	50	CFAA	
CCc1cc(N[C@@H](C)c2ccc(C)nc2)nc(N(C)C)n1	1704332574	SYLIEMRKWVOBRM-LBPRGKRZSA-N	285.395	2.982	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1NC(=O)N(C)[C@@]3(CCCC[C@@H]13)O2	1615058939	SSHPHFJIMBEEJY-BJJXKVORSA-N	272.348	2.970	0	50	CFAA	
Cc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1	476369	UOFNDRGRLIKXAI-IZZDOVSWSA-N	280.327	2.746	0	50	CFAA	
Cc1noc2nc3c(c(C(=O)N4C[C@@H]5C[C@]5(C)C4)c12)CCC3	1772817475	QQJDWTWVXRSXAN-DYZYQPBXSA-N	297.358	2.502	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Br)cc2)C[C@@H](C)O1	12417940	CXDKMPZHGSWYOF-AOOOYVTPSA-N	298.180	2.699	0	50	CFAA	
CN(C)/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O	18103030	IRSZUHDOLCNHFN-POHAHGRESA-N	285.130	2.700	0	50	CFAA	
COCCc1noc(-c2cc(C)ccc2Cl)n1	19144220	ZJSSZEHOYUCJKH-UHFFFAOYSA-N	252.701	2.887	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)CCc2cccnc2)c(C)s1	19795066	BMWYRHQFKQSQMU-JTQLQIEISA-N	289.404	2.965	0	50	CFAA	
Cc1ccc(F)c(NC(=O)N[C@H](C)Cc2cc(C)[nH]n2)c1	158499630	HPDPKFANUMQHJO-SNVBAGLBSA-N	290.342	2.918	0	50	CFAA	
O=CNCc1nc2ccccc2n1CCc1ccccc1	4809926	AZWJUVWTVSWHSI-UHFFFAOYSA-N	279.343	2.525	0	50	CFAA	
O=C(C1CCC1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2	1857666572	GZHUGMXZZAJFMT-SCTDSRPQSA-N	299.414	2.771	0	50	CFAA	
Cc1ccsc1[C@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1C(=O)O	237794788	SZWFZBXWTXBMSY-SDDRHHMPSA-N	293.388	2.626	0	50	CFAA	
NCc1ccc(F)c(-c2cccc(CC(=O)O)c2)c1	1875243200	VYXRLJMGKMZSBK-UHFFFAOYSA-N	259.280	2.579	0	50	CFAA	
C[C@H]([C@@H](C)n1nnc2ccccc21)n1nnc2ccccc21	5372320	FFCAGNKXRBXWQR-VXGBXAGGSA-N	292.346	2.998	0	50	CFAA	
Cc1ocnc1-c1noc([C@@H]2CCC[C@@H](C(=N)O)C2)n1	329660024	HZOOPAUHIWKJPD-RKDXNWHRSA-N	276.296	2.842	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCC[C@@H](C)[C@H]2CN)s1	156933488	KYBBOXHVVVABCF-IUODEOHRSA-N	294.464	2.965	0	50	CFAA	
C[C@@H](NCc1ccc(O)nc1)[C@@H](c1ccccc1)N(C)C	585140470	FQNNRIRYQWMOHE-DYVFJYSZSA-N	285.391	2.568	0	50	CFAA	
CC(C)(c1nc(-c2ccc(N)nc2)no1)[C@@H]1CCCCO1	904155762	PMCFPEKJLIFJDQ-NSHDSACASA-N	288.351	2.561	0	50	CFAA	
Cc1cnc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)s1	6741914	ABFLIJUPYDSQAR-JPPWEJMLSA-N	294.376	2.527	0	50	CFAA	
Fc1ccc(-c2csc(N3CCOCC3)n2)cc1	49445	ZRUYUEXEWVXEDR-UHFFFAOYSA-N	264.325	2.786	0	50	CFAA	
OCCN(Cc1ccc(F)cc1)Cc1cccn1C1CC1	2325788920	SLDWPCZEUUUTLW-UHFFFAOYSA-N	288.366	2.957	0	50	CFAA	
O=C(NC[C@H]1CCC2(CC2)C1)Nc1nccc2nccnc12	2325799691	PXVKLPAHDAVDKF-NSHDSACASA-N	297.362	2.727	0	50	CFAA	
C[C@@H]1C[C@@H](C(F)(F)C(F)(F)F)n2nc(C(=O)O)cc2N1	39420	PLAYSRYCRLUCFT-XINAWCOVSA-N	299.199	2.524	0	50	CFAA	
O=C(Nc1nncs1)c1ccccc1Br	123720	KRBASPVTLKZGJL-UHFFFAOYSA-N	284.138	2.553	0	50	CFAA	
C[C@@H](Cc1ccccc1)NC(=O)[C@H]1COc2ccccc2O1	295033	GGFKTZYMEKGOQU-SUMWQHHRSA-N	297.354	2.574	0	50	CFAA	
Cc1nc2sc3c(c2c(=O)n1N)CC[C@H](C(C)(C)C)C3	390119	IZMZLEDEZDKPJV-VIFPVBQESA-N	291.420	2.631	0	50	CFAA	
CC(C)=CCC[C@H](C)CCN(C[C@H](C)O)C[C@H](C)O	2497406	HIJOMHQVKSILEM-JYJNAYRXSA-N	271.445	2.823	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(c3nnc(C(C)(C)C)o3)C[C@H]21	2356147831	RHYHINUMPZAQLX-OZVIIMIRSA-N	293.411	2.745	0	50	CFAA	
Cc1noc(C)c1C(=O)NCc1cccc2ncsc12	2356155325	CEKZKHXKKDJUSB-UHFFFAOYSA-N	287.344	2.831	0	50	CFAA	
Cc1ccccc1CS(=O)(=O)N[C@H]1C[C@H]2CC[C@H]1C2	103408537	LGKRHTKXQBSWSV-YDHLFZDLSA-N	279.405	2.603	0	50	CFAA	
CC(C)N1CCN(C2CC(OCc3ccccc3)C2)CC1	328595693	ATWXNXQLHLZNQB-UHFFFAOYSA-N	288.435	2.760	0	50	CFAA	
Cc1cnn(C(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1	2780875	WBSHIUZIRNNKNE-UHFFFAOYSA-N	298.268	2.625	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)[C@@H]1C	4614682	OBMQZIBNDRYDNT-POQQGIQPSA-N	281.396	2.818	0	50	CFAA	
CCn1nccc1CCN1CCO[C@H](c2ccsc2)C1	253421261	UCYCLFRXKJEMJG-HNNXBMFYSA-N	291.420	2.581	0	50	CFAA	
Cc1cnc(N2CCCN(c3ncccc3F)CC2)s1	364972564	GYOSSLAQFNRJMC-UHFFFAOYSA-N	292.383	2.702	0	50	CFAA	
Clc1ccc2c(c1)CN(C[C@@H]1CCOC1)CCO2	216531284	WDIPNZFCELMYOO-NSHDSACASA-N	267.756	2.571	0	50	CFAA	
O=S(=O)(C1CC1)N1CCC[C@@H]1/C=C/c1cccs1	368832942	HJNWPKZKKYEHTH-MVIFTORASA-N	283.418	2.718	0	50	CFAA	
CCCO[C@@H]1CCCN(c2ccc3cc[nH]c3n2)C1	72174134	JGYJRDBYUPSADZ-CYBMUJFWSA-N	259.353	2.958	0	50	CFAA	
Cn1cc(NC[C@H]2CCC=CO2)c(-c2ccccn2)n1	375731967	PNHNMRCKFIWGGQ-GFCCVEGCSA-N	270.336	2.587	0	50	CFAA	
Cc1ccc2ccc(C[C@@H](O)CNC(C)(C)C)nc2c1	71771771	PFJIJCSFGZGVOK-OAHLLOKOSA-N	272.392	2.835	0	50	CFAA	
COC(=O)c1cccc(-c2noc(-c3ccncc3)n2)c1	174880860	CAZVIPIGURAKPQ-UHFFFAOYSA-N	281.271	2.585	0	50	CFAA	
O=C(O)[C@@H]1CC[C@H](C(=O)N(CC2CC2)c2ccccc2)C1	263206328	KSVPHCUFLISGGL-UONOGXRCSA-N	287.359	2.931	0	50	CFAA	
C[C@@H](C1CC1)N(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1	241776828	RTAJWLIATTVDJQ-QWHCGFSZSA-N	282.428	2.974	0	50	CFAA	
Cc1ccc(NCc2ncc(C3OCCO3)s2)c(C)n1	289954717	AYUDSJNNTRDKII-UHFFFAOYSA-N	291.376	2.812	0	50	CFAA	
CC[C@H]1NCC[C@H]1C(=O)Nc1ccc(C)c(OC(F)F)c1	290005962	PWOBVJNTNDTCKD-VXGBXAGGSA-N	298.333	2.923	0	50	CFAA	
COC(=O)c1ccc(NC(=O)OC(C)(C)C)c(OC)c1	196472849	IFRRVAXAOYYQAA-UHFFFAOYSA-N	281.308	2.829	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)C(=O)CCC(F)(F)F	220350987	VKHCEBJGJBCWOL-UHFFFAOYSA-N	297.280	2.931	0	50	CFAA	
CC(C)[C@H](C)NC(=O)N(C)Cc1noc2c1CCCC2	426734012	MEIFMLYVDMRMER-NSHDSACASA-N	279.384	2.739	0	50	CFAA	
COCC1(C(=O)NCc2ccc(Cl)s2)CCC1	97514194	ISYNFESDOUPNBD-UHFFFAOYSA-N	273.785	2.834	0	50	CFAA	
CN1CCCC[C@@H]1CCC(=O)N1Cc2ccccc2C1	95367460	IZRRRNDFMCXVOT-MRXNPFEDSA-N	272.392	2.793	0	50	CFAA	
c1ccc(CO[C@@H]2CCCN(C3CCSCC3)C2)nc1	244852798	UZEWATHUHSMVBV-MRXNPFEDSA-N	292.448	2.958	0	50	CFAA	
CCCC[C@H](NC(=O)[C@H]1CC[C@@H](O)CC1)c1cccnc1	248296709	XQTPDKVORUEGKD-IMJJTQAJSA-N	290.407	2.980	0	50	CFAA	
Fc1ccc(-n2cc(CN[C@H]3CCSC3)cn2)cc1	344766444	QAXIFFRIWMRCRZ-ZDUSSCGKSA-N	277.368	2.607	0	50	CFAA	
COC(=O)c1ccc2c(c1C(=O)OC)[C@@H]1C=C[C@@H]3C=C[C@H]2[C@H]31	254397146	RWBIISHJGDYLBK-SVBLFDIKSA-N	296.322	2.813	0	50	CFAA	
Cn1nccc1CN1CCC[C@H]1c1nc2ccccc2[nH]1	276403258	DINNZCYKVZUXPV-HNNXBMFYSA-N	281.363	2.634	0	50	CFAA	
CC1(C)CCC(N)(CNC(=O)NC2CCCC2)CC1	725254980	MJLTYLZXHWQOON-UHFFFAOYSA-N	267.417	2.526	0	50	CFAA	
Cc1nc(Cc2csc(C)n2)n(Cc2ccccc2)n1	825292154	SJHAMZNNUZAJGL-UHFFFAOYSA-N	284.388	2.991	0	50	CFAA	
CC/C=C\CCCN1CCC[C@@](C)(C(=O)NC)C1	822293545	ZINHGYAQGHEFPG-IYKSTZQJSA-N	252.402	2.581	0	50	CFAA	
Cn1ccc2c(-c3n[nH]c(C[C@@H]4CCCOC4)n3)cccc21	825640385	NTCFWVCIXLEQFM-LBPRGKRZSA-N	296.374	2.933	0	50	CFAA	
C[C@@H](Cn1cnc2ccccc2c1=O)NC1(C(C)(C)C)CC1	584899607	LUZPWIPLPPYTDP-ZDUSSCGKSA-N	299.418	2.953	0	50	CFAA	
O=c1c2cccnc2ncn1CCCOC1CCCCC1	584887843	VDAKXYABVQUPIF-UHFFFAOYSA-N	287.363	2.531	0	50	CFAA	
CCn1ccc(CN2CCC(Cc3cccnc3)CC2)n1	670461866	HXBRJMRIVZLKRB-UHFFFAOYSA-N	284.407	2.753	0	50	CFAA	
Cc1cc([C@H]2CCCCN2C(=O)Cc2ccco2)n[nH]1	1456487758	PXEPRJLRHJBTTR-CQSZACIVSA-N	273.336	2.607	0	50	CFAA	
O=C(O)C[C@H](C(=O)O)c1c(Cl)cccc1Cl	71617610	PHMXFQRRTUUZJD-YFKPBYRVSA-N	263.076	2.636	0	50	CFAA	in-vitro
C[C@H]1C[C@H](CO)CN(c2cc(C3CCCCC3)ncn2)C1	1875287034	SHHKVFSDIJARAL-KBPBESRZSA-N	289.423	2.979	0	50	CFAA	
C[C@H](CO)N(C=O)Cc1ccc(-c2ccc(Cl)cc2)o1	1875325094	HPXRFLNEDPZIFH-LLVKDONJSA-N	293.750	2.939	0	50	CFAA	
C=CC(=O)N(Cc1ccoc1)C[C@]1(C)CCO[C@H]1C1CC1	1875374449	QWTNVQYDLVAJIT-IRXDYDNUSA-N	289.375	2.999	0	50	CFAA	
Cc1ccc(CN(C(=O)c2cncn2C)C2CC2)s1	952978932	ZZAFMPXNQBTTDZ-UHFFFAOYSA-N	275.377	2.595	0	50	CFAA	
CC[C@@H](C(=O)NCc1nc(C(C)(C)C)cs1)N(C)CC	952962329	DOLGILWBTWJTHQ-NSHDSACASA-N	297.468	2.787	0	50	CFAA	
O=C(Nc1cnnn1-c1ccccc1)N1CC[C@H](C2CC2)C1	630350847	YKRIQKHENOBQNE-ZDUSSCGKSA-N	297.362	2.531	0	50	CFAA	
C[C@]1(C(N)=O)CCCCN1Cc1coc(-c2ccccc2)n1	185895795	NKXCFHRKYRHYEX-QGZVFWFLSA-N	299.374	2.572	0	50	CFAA	
COc1ccc(CNC[C@H]2CCO[C@@H]2C(C)C)cc1OC	275315208	OHFYKHPHUPEBOF-RHSMWYFYSA-N	293.407	2.855	0	50	CFAA	
Cc1ccc(O)c(CN[C@H]2CCCO[C@@H]2c2ccncc2)n1	275687145	WTOUKUJYPDRBAX-WMLDXEAASA-N	299.374	2.501	0	50	CFAA	
COC(=O)[C@@]1(C(C)C)CCCN(C(=O)OC(C)(C)C)C1	90513086	OTAGNRCLVBQOQE-HNNXBMFYSA-N	285.384	2.833	0	50	CFAA	in-vitro
CN(C(=O)c1cnn(-c2ccccc2)c1C1CC1)C1CC1	171116476	RWZILOLNSUBGJX-UHFFFAOYSA-N	281.359	2.984	0	50	CFAA	
CCN1CCC[C@@H](NC(=O)c2coc3ccccc23)C1	172019966	QYIWTFFMECCFCF-GFCCVEGCSA-N	272.348	2.647	0	50	CFAA	
CC1=C(C)C[C@H]([C@@H](C)NCC2(O)CCOCC2)CC1	585117729	VBAWKTMQLHFMAY-HUUCEWRRSA-N	267.413	2.643	0	50	CFAA	
C[C@H](Cc1cccs1)Nc1ccc(C(=O)N(C)C)cn1	83476940	RAUZIKOZPOCMQL-LLVKDONJSA-N	289.404	2.888	0	50	CFAA	
CC/C=C(\C)C(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1	222087835	HBJYYCUJAZYEJA-QSWMQRNWSA-N	277.339	2.816	0	50	CFAA	
Cc1nn(C)cc1NC(=O)NCc1nc(C(C)C)cs1	189638309	LSVCBTZWWTYRDF-UHFFFAOYSA-N	293.396	2.630	0	50	CFAA	
COc1cc(Cl)c(Cl)cc1NCc1ncnn1C	190448329	JMPRIIWNYXFHGO-UHFFFAOYSA-N	287.150	2.743	0	50	CFAA	
CC(C)(C)c1noc(-c2cccc3nc(O)[nH]c23)n1	563425207	VIFOJBBADDSPCC-UHFFFAOYSA-N	258.281	2.616	0	50	CFAA	
Cc1cc(C(=O)NC2(CF)CCC2)nn1[C@H](C)C1CC1	573448264	FQAJKQDDQHWOQF-LLVKDONJSA-N	279.359	2.785	0	50	CFAA	
CCc1c(C)nn(C)c1NC(=O)c1cc(Cl)cn1C	1529173608	ZJTVQVBOIGENHX-UHFFFAOYSA-N	280.759	2.535	0	50	CFAA	
COC(=O)c1cc2ccc(Br)cc2[nH]1	207456	BUMYRKNZGPXFEG-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	in-vitro
CCC(=O)/N=c1\[nH]c2ccccc2n1Cc1ccccc1	431992	NKEAZJMVZVQWDU-UHFFFAOYSA-N	279.343	2.855	0	50	CFAA	
COC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1	437239	UWOVDLVHMIZERG-UHFFFAOYSA-N	264.321	2.689	0	50	CFAA	
Cc1cccc(OCCOCCN2CCCC2)c1C	16663436	GAMBTPSDAIPDQW-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
CC[C@H](NC(=O)c1cnccn1)c1ccc(C)cc1	474736	WASXVPBDLHHPBD-ZDUSSCGKSA-N	255.321	2.666	0	50	CFAA	
CCCC[C@H](C(=O)OCC)n1nnc2ccccc21	5309925	VHLPRPNWDYYHCW-CYBMUJFWSA-N	261.325	2.726	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1	5059772	ZVFIBFRTHAJKOA-LLVKDONJSA-N	285.299	2.791	0	50	CFAA	
CC(C)(C)C(=O)Nc1nonc1-c1nc2ccccc2[nH]1	12381313	AAYLIENNXOPKBB-UHFFFAOYSA-N	285.307	2.598	0	50	CFAA	
COC[C@H](C)N[C@@H](C)CCc1ccc(OC)cc1	12383422	LPVYQFOPBZVATJ-STQMWFEESA-N	251.370	2.641	0	50	CFAA	
CCn1c(=N)n(CC(=O)c2ccccc2)c2ccccc21	19831087	IWRDBXIHEINXBO-UHFFFAOYSA-N	279.343	2.825	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CCC[C@@H](C(=O)O)C2)s1	128531961	LTAVIMQLXQIDCU-GFCCVEGCSA-N	295.404	2.702	0	50	CFAA	
COCc1noc(C2CCN(Cc3ccccc3)CC2)n1	349814086	ZHZZXULTJRJUFD-UHFFFAOYSA-N	287.363	2.596	0	50	CFAA	
Cc1ccn2ncc(C(=O)N[C@@H]3CCCCC3(C)C)c2n1	156963850	XCGAPKWLQYUJRK-CYBMUJFWSA-N	286.379	2.736	0	50	CFAA	
Cc1cc(=NC(=O)[C@@H]2CCO[C@H]2C2CC2)c2ccccc2[nH]1	906360614	VAFMGNWIJOEIMC-PBHICJAKSA-N	296.370	2.719	0	50	CFAA	
CN1CCC(N2CCN(c3ccccc3Cl)CC2)CC1	220639	WDIIMQFFRSPMKL-UHFFFAOYSA-N	293.842	2.556	0	50	CFAA	
NC(=O)[C@H]1CCCN(Cc2ccc3ccccc3c2)C1	216271	FVNDYMXSBAPSHU-INIZCTEOSA-N	268.360	2.537	0	50	CFAA	
Fc1ccc(-c2ccnc3nc(-c4cccnc4)nn23)cc1	72117815	IQQBBNUGBHUIJI-UHFFFAOYSA-N	291.289	2.992	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1C[C@H](Oc2ccncc2)C1	2048472388	KACYIYAWVRNBIU-UMSPYCQHSA-N	264.325	2.516	0	50	CFAA	
CC(C)N(CC(F)F)C(=O)c1ccc(C(=O)O)cc1	386037183	WXBHNFWJUQIVIZ-UHFFFAOYSA-N	271.263	2.501	0	50	CFAA	
O=C1C[C@@H](C(=O)NC2CCCCC2)[C@H](c2ccccc2)O1	617330	LXSKUGUSHPZFBG-ZBFHGGJFSA-N	287.359	2.740	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1C=CCC1)c1ccc2n[nH]cc2c1	2325773540	RYTCPIJTPJAWQI-WDEREUQCSA-N	255.321	2.706	0	50	CFAA	
COc1nc(CN2Cc3cccc(C(=O)O)c3C2)ccc1C	2325787104	BDDCLUYEMQTIIU-UHFFFAOYSA-N	298.342	2.613	0	50	CFAA	
O=C(O)C[C@H](NC(=O)C1CC=CC1)c1c(F)cccc1F	2325812830	LEEHVVZCUBJIHP-LBPRGKRZSA-N	295.285	2.563	0	50	CFAA	
CC(C)(C)C(=O)NC(=S)Nc1ccc(F)cc1	310466	HLIOUIMIFKCLQT-UHFFFAOYSA-N	254.330	2.685	0	50	CFAA	
CCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1	317436	VJBQGFHNVHXMMQ-INIZCTEOSA-N	297.354	2.675	0	50	CFAA	
O=C(O)c1ccccc1C(=O)c1ccc(F)c(F)c1	438304	PGQDNDGXYCIFDG-UHFFFAOYSA-N	262.211	2.894	0	50	CFAA	
O=S(=O)(Nc1cccnc1)c1cccc(Cl)c1	465169	HWTNTBXWVUMZBW-UHFFFAOYSA-N	268.725	2.536	0	50	CFAA	
NC1=N[C@H](c2ccccc2Cl)n2c(nc3ccccc32)N1	537420	URWIOPDOCKHPTA-ZDUSSCGKSA-N	297.749	2.977	0	50	CFAA	
CC1=CC2(CCN(c3ncnc4c3ccn4C)CC2)OCC1	2356158597	QKQTUQUKAZZLAV-UHFFFAOYSA-N	298.390	2.674	0	50	CFAA	
COC(=O)CNC(=O)c1ccc(-c2ccccc2Cl)o1	4542690	BPBRUNSBXHMFDF-UHFFFAOYSA-N	293.706	2.503	0	50	CFAA	
CCCCS(=O)(=O)Nc1ccc(Br)cc1	6706448	HVFMNABVIHFWIX-UHFFFAOYSA-N	292.198	2.991	0	50	CFAA	
C[C@@H](NC(=O)c1ccns1)c1nc2ccccc2n1C	1147784663	SANMUSWGORHIDT-SECBINFHSA-N	286.360	2.521	0	50	CFAA	
CN1C(=O)c2ccccc2[C@H](C(=O)O)[C@@H]1c1ccccc1	9280550	BLTJXHMXPMPPBX-GJZGRUSLSA-N	281.311	2.682	0	50	CFAA	
Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O	9664735	MSBHZPKNCYTONU-UHFFFAOYSA-N	269.304	2.517	0	50	CFAA	
c1ccc2c(c1)CC[C@H](NCCN1CCCCC1)C2	22455698	UDUZDPWMLYUVTF-KRWDZBQOSA-N	258.409	2.619	0	50	CFAA	
CC[C@@H](Cc1ccccc1)N1C(=O)N[C@@H](CC(C)C)C1=O	348469260	QXLZEZYFJYYLDF-GJZGRUSLSA-N	288.391	2.974	0	50	CFAA	
COc1ccc(O)c([C@H]2CC(=O)Nc3cc(O)c(C)cc32)c1	65488624	ZBVIXVPORQIDDS-NSHDSACASA-N	299.326	2.889	0	50	CFAA	
Cc1ccccc1CSCCN[C@@H]1CCCNC1	67817391	LZLYOICKMKAPCO-OAHLLOKOSA-N	264.438	2.570	0	50	CFAA	
O=C1CCCc2cc(O[C@@]34CCCN(CC3)C4)ccc21	67954261	XTILBJCJCDQCDL-KRWDZBQOSA-N	271.360	2.823	0	50	CFAA	
CC[C@@H](NC(=O)C(C)(C)c1ccccc1)c1ccnn1C	67773671	SLWYSHZQWRCIGV-CQSZACIVSA-N	285.391	2.965	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)C2CCCCC2)C1	67801189	MMINECTYWKHJNS-CYBMUJFWSA-N	296.411	2.692	0	50	CFAA	
COc1cc(NC2CC(C)(C)N(C)C(C)(C)C2)ncn1	65532921	PHNCYWFJYDSTTA-UHFFFAOYSA-N	278.400	2.549	0	50	CFAA	
COc1cccc(CN(C)Cc2nc(C(C)C)no2)c1F	65371730	WKZLMTJLHVRSHT-UHFFFAOYSA-N	293.342	2.973	0	50	CFAA	
Cc1nc(/C=C/c2nc([C@H]3CCOC3)no2)cs1	119939256	GHOUFMPUXVVSKK-HPOULIHZSA-N	263.322	2.509	0	50	CFAA	
O=C(O)c1ccccc1Cc1nc2ccccc2[nH]1	87779	IHANHHREEUHDHK-UHFFFAOYSA-N	252.273	2.852	0	50	CFAA	
COc1ccccc1-c1noc(C2(O)CCCC2)n1	125390723	FTMNASZCBFTIQA-UHFFFAOYSA-N	260.293	2.507	0	50	CFAA	
C=CC(=O)N1CCN=C(O)[C@H]1c1c(F)cccc1Cl	328596825	ALUOYYGFZKYWNW-GFCCVEGCSA-N	282.702	2.505	0	50	CFAA	
CCc1cc(N[C@H](CC)c2ccnn2C)n2nccc2n1	72435468	AKBMNZLGBGLOJN-GFCCVEGCSA-N	284.367	2.588	0	50	CFAA	
Cn1ncc2c(NC[C@]3(O)CCCC(C)(C)C3)ccnc21	329222125	VWMOEALMLKJGBJ-INIZCTEOSA-N	288.395	2.712	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(C)C1CCSCC1	216266829	LXKALSDVFYWHEP-UHFFFAOYSA-N	287.860	2.963	0	50	CFAA	
COC(C)(C)C[C@@H](C)NC(=O)N[C@@H](C)c1cccc(O)c1	174864917	WLVAZPPDROEPCQ-NEPJUHHUSA-N	294.395	2.956	0	50	CFAA	
O=C(O)CCc1cnn(-c2ccc(Br)cc2)c1	217254845	FVYQKSAXQUGZAN-UHFFFAOYSA-N	295.136	2.652	0	50	CFAA	
COc1ccc(-c2nc(C)c(C)cc2C(N)=O)c(C)c1	216009920	NZOSUPFWOIAYDS-UHFFFAOYSA-N	270.332	2.781	0	50	CFAA	
CCCC[C@H](COC)Nc1cc(N2CCCC2)ncn1	287276672	LORWGPKILZVQJN-CYBMUJFWSA-N	278.400	2.694	0	50	CFAA	
CC[C@@H](O)c1nccn1Cc1ccc(C(F)(F)F)cn1	289315921	BSMFHQNWDFDBTK-LLVKDONJSA-N	285.269	2.789	0	50	CFAA	
O=C(CSCC1CC1)N1CC(Oc2ccc(F)cc2)C1	426428340	OJKYLWZWERRBAW-UHFFFAOYSA-N	295.379	2.559	0	50	CFAA	
CCCn1nc([C@H]2CCOC2)nc1-c1ccc2c(c1)CCO2	97743498	SRDQOUZZVMAHQD-AWEZNQCLSA-N	299.374	2.794	0	50	CFAA	
CC(C)C[C@@]1(CN)CCCN1C(=O)OC(C)(C)C	230570965	YTQAXOJHSREFSY-CQSZACIVSA-N	256.390	2.761	0	50	CFAA	
COc1ccc(C[C@H]2COc3ccccc3C2)cc1C(N)=O	91305738	KTOPNDKPZMEJTQ-CYBMUJFWSA-N	297.354	2.588	0	50	CFAA	
CSCc1noc(-c2cccc(Cn3cccn3)c2)n1	95377951	NUECWJIWNWLUOH-UHFFFAOYSA-N	286.360	2.844	0	50	CFAA	
CCc1ccc(CN2CCC[C@](CO)(CCOC)C2)cc1	91427152	DTRLKYGSNIYNAB-SFHVURJKSA-N	291.435	2.860	0	50	CFAA	
Cc1cccc([C@@H](CNC(=O)OC(C)(C)C)C(=O)O)c1	235804041	KSIXJRIIDDYQTG-GFCCVEGCSA-N	279.336	2.688	0	50	CFAA	
CC(C)n1nccc1C(=O)N[C@H]1CCc2ccccc2C1	335812496	ZBXGTGVQBLLEPO-HNNXBMFYSA-N	283.375	2.751	0	50	CFAA	
C[C@]1(c2ccccc2)CCCN(c2cc(N)ncn2)C1	95529394	CNFSEILQKGKEBD-INIZCTEOSA-N	268.364	2.617	0	50	CFAA	
Cc1ccccc1[C@@H](OC[C@H](N)C(=O)O)c1ccccc1	252508002	WZUGBORITLPOAL-HOTGVXAUSA-N	285.343	2.513	0	50	CFAA	
COCCOCc1ccc(NC(=O)C2CCCC2)cc1	629189977	UYMRPPINVHWKCJ-UHFFFAOYSA-N	277.364	2.978	0	50	CFAA	
Cc1n[nH]cc1CN(C)C(=O)CCCc1ccc(F)cc1	636071776	ZNUFNIHFOZAENT-UHFFFAOYSA-N	289.354	2.839	0	50	CFAA	
Cc1ccc(NC(=O)N(C)CCc2cn[nH]c2)c(C)c1	299782266	DNJAHPUWKNYJHU-UHFFFAOYSA-N	272.352	2.733	0	50	CFAA	
c1coc(-c2n[nH]c([C@@H]3CCCN4CCCC[C@H]34)n2)c1	820414710	GLWZHRHFJOGSCU-VXGBXAGGSA-N	272.352	2.797	0	50	CFAA	
O=C(O)c1ccc(-n2ncnc2C2CCCC2)cc1	584892073	YUZNTHBJXWNDPC-UHFFFAOYSA-N	257.293	2.623	0	50	CFAA	
O=C(Cc1cccc(F)c1F)N1C[C@H]2CC[C@H](C2)C1	670469946	PWMHJUGEHLAYCE-PHIMTYICSA-N	265.303	2.766	0	50	CFAA	
N[C@H]1CCC[C@@H](NC(=O)c2[nH]ccc2-c2ccccc2)C1	1875313108	XBOZNYQKYIWQDZ-UONOGXRCSA-N	283.375	2.681	0	50	CFAA	
CC[C@H]1C=CCN1Cc1cnc(-c2ccco2)nc1	952968209	KHVNYWDKSNHWNH-ZDUSSCGKSA-N	255.321	2.887	0	50	CFAA	
C=CC(=O)Nc1ccnn1Cc1cccc(Cl)c1	1776000206	OYBFYOTYXBDZNC-UHFFFAOYSA-N	261.712	2.709	0	50	CFAA	
C=CC(=O)NCc1ccc(-c2csc(C)n2)s1	1353214723	GGCZVRQVBZRPQN-UHFFFAOYSA-N	264.375	2.982	0	50	CFAA	
C[C@@H]1CC[C@H](N2CCN(Cc3ccccc3)CC2)C1	19608777	NCKWDNWFEUMYFJ-WBVHZDCISA-N	258.409	2.993	0	50	CFAA	
Cc1c(O)ccc2c1CCN(C(=O)OC(C)(C)C)C2	95803949	RAHWFMIZBGSPOO-UHFFFAOYSA-N	263.337	2.994	0	50	CFAA	in-vitro
Cc1ccoc1C(=O)Nc1ccc2[nH]c(N(C)C)nc2c1	170617863	WCIMDKBDIABDEF-UHFFFAOYSA-N	284.319	2.783	0	50	CFAA	
COC(=O)[C@@H]1CCN(C[C@@H](c2ccccc2)C(C)C)C1	225412768	KZZJTMLMGYGYIT-HZPDHXFCSA-N	275.392	2.921	0	50	CFAA	
C[C@H](C1CC1)n1cc(NC(=O)c2c[nH]nc2C2CC2)cn1	191049042	CZZCGQRFVXQJTP-SECBINFHSA-N	285.351	2.707	0	50	CFAA	
CSC[C@@H]1CCCN1C(=O)c1ncnc2sccc12	597403150	KKRRKWSAQJLDTP-VIFPVBQESA-N	293.417	2.659	0	50	CFAA	
CC1(C)[C@H]2CCC[C@H]2[C@H]1NC[C@H](CO)c1cccnc1	658015666	STPARFYNLSCYDB-LVQVYYBASA-N	274.408	2.572	0	50	CFAA	
Cn1c(=O)ccc2ccc(NC(=O)NC3CCCC3)cc21	575234437	GWRCIZHPJJWHNZ-UHFFFAOYSA-N	285.347	2.603	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)Nc2ccc(CC)c(OC)c2)C1	667203950	BJHHTMVPRZCIMB-HDJSIYSDSA-N	292.379	2.947	0	50	CFAA	
Cc1c(-c2ccccc2)noc1NC(=O)[C@H]1CCCN(C)C1	1506396908	OODPNJSFNRKYKQ-AWEZNQCLSA-N	299.374	2.930	0	50	CFAA	
CCN1CC[C@H](CN2CCCN(C3CCCCC3)CC2)C1	1506403825	WKUOIZSHMCVTOL-KRWDZBQOSA-N	293.499	2.669	0	50	CFAA	
COc1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1	514406	YMKAXWRGKIKUOJ-GFCCVEGCSA-N	277.364	2.911	0	50	CFAA	
Cc1cnc(NCCCc2ccccc2)nc1N(C)C	1529125647	UXJHVZLNHSPYNI-UHFFFAOYSA-N	270.380	2.896	0	50	CFAA	
Cc1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)o1	375917	PJKUVVIWXONURK-UHFFFAOYSA-N	278.333	2.618	0	50	CFAA	
Cc1cc(C(=O)NC2(c3ccccc3)COC2)oc1C	1615617451	RLGDGPXAPAWNMD-UHFFFAOYSA-N	271.316	2.552	0	50	CFAA	
COc1nc(C)ccc1-c1noc(-c2cccnc2)n1	498621	GKETWMURHWJVFR-UHFFFAOYSA-N	268.276	2.511	0	50	CFAA	
Cc1cccc(C)c1-n1nnnc1[C@H](CC(C)C)N(C)C	4016418	ZKZFVZHSVUUKKF-AWEZNQCLSA-N	287.411	2.928	0	50	CFAA	
CCn1nc(CC(C)C)cc1C(=O)N1C[C@@H]2C[C@@]2(C)C1	1772806114	UAUINYTUVZGFDO-LRDDRELGSA-N	275.396	2.584	0	50	CFAA	
Nc1nc2n(n1)[C@H](c1ccco1)C[C@H](c1ccc(F)cc1)N2	13132031	MURWDTJGOWEUNM-NEPJUHHUSA-N	299.309	2.739	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1=O	169620342	NZUPOTKGOUDRKP-UHFFFAOYSA-N	282.727	2.668	0	50	CFAA	
Cc1ccc(S(=O)(=O)/N=[S@](\C)C(C)C)cc1	4576685	ODYZSYFJJAAVEF-HNNXBMFYSA-N	259.396	2.524	0	50	CFAA	
Cc1cc(C)n(Nc2ccc(-c3ccccc3)nn2)c(=O)c1	200596241	NTSADHCEQHNVOG-UHFFFAOYSA-N	292.342	2.797	0	50	CFAA	
O=C(Nc1ccc(F)cc1)C(=S)N1CCCCC1	4806659	QYQNTXLAMGTXHN-UHFFFAOYSA-N	266.341	2.578	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N[C@H](C)[C@H]1CCCO1	6725380	DPGGITDSHXMLNQ-DGCLKSJQSA-N	278.352	2.693	0	50	CFAA	
C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cc1	6746563	ULBPBNYTBSKCRG-VIFPVBQESA-N	292.722	2.690	0	50	CFAA	
CCN(C(=S)NC(=O)c1cccnc1)c1ccccc1	6783642	ARZMXAORQLRAIX-UHFFFAOYSA-N	285.372	2.623	0	50	CFAA	
C[C@H]1CCCCN1C1CN(c2cnc3ccccc3n2)C1	1857697106	VOPZUMRYBHDCBK-ZDUSSCGKSA-N	282.391	2.693	0	50	CFAA	
Cc1[nH]c2ccc(Br)cc2c1CCN	128067	UPUOXDPQRITUJL-UHFFFAOYSA-N	253.143	2.740	0	50	CFAA	in-vitro
O=C(NC1CCCC1)c1cncc(Br)c1	121092	JYWQXAJRHYOMIX-UHFFFAOYSA-N	269.142	2.517	0	50	CFAA	in-vitro
CC(C)C[C@H](NC[C@H]1CCC[C@H]1O)c1ccccn1	245338752	OIAKCPUYYUPIAR-VNQPRFMTSA-N	262.397	2.919	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CC[C@H](CCCO)C1	457139721	JACZGLHMYTUOQG-AWEZNQCLSA-N	298.386	2.778	0	50	CFAA	
O=C(c1ccc(F)cc1Cl)N1CCC[C@H](C2(O)CC2)C1	1772819548	OLXNVZDQUJCQDH-JTQLQIEISA-N	297.757	2.856	0	50	CFAA	
COc1c(F)cccc1NCc1ncnn1C(C)C	1776005479	JONSURIVDCAGJL-UHFFFAOYSA-N	264.304	2.619	0	50	CFAA	
COC(=O)c1ncnc2cc(C(C)(C)C)sc12	953035750	ILOCUDOTHRNTJA-UHFFFAOYSA-N	250.323	2.775	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1c1ccc(F)cc1	2189216	HARSRNJLYPAIMF-IOQCUFBNSA-N	271.291	2.527	0	50	CFAA	
O=C1C[C@@H](C(=O)N2CC[C@@H](C3CCC3)C2)C2(CCC2)C1	2325780017	AJYFAYVQECEAMV-HIFRSBDPSA-N	275.392	2.784	0	50	CFAA	
NCCCSCCC(=O)N1CC[C@@H](c2cccs2)C1	2325797572	GTFXCMKNSPOUHF-GFCCVEGCSA-N	298.477	2.536	0	50	CFAA	
CN1C(c2ccccc2)=C[C@H](c2ccccc2)n2nnnc21	209012	AKOWKSLDMJHIMI-MRXNPFEDSA-N	289.342	2.753	0	50	CFAA	
CCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@@H](c2cc(C)no2)C1=O	287399	SPRADHBKKUFGIG-KGLIPLIRSA-N	291.347	2.620	0	50	CFAA	
CC[C@H](C)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1	300231	QQDZRLNEBVHNOB-JQWIXIFHSA-N	261.321	2.638	0	50	CFAA	
CC[C@@H](C)NC(=O)COc1ccc(Cl)c(C)c1	455363	MNODMMNOXRXAAD-SNVBAGLBSA-N	255.745	2.942	0	50	CFAA	
O=C(CC[C@@H]1COc2ccccc2O1)NCc1ccccc1	528277	GWONJSMAQMNMJK-OAHLLOKOSA-N	297.354	2.923	0	50	CFAA	
CSc1ncccc1NC(=O)c1cnc(C2CC2)nc1	2356139485	YQLXGJDGEKNKQN-UHFFFAOYSA-N	286.360	2.723	0	50	CFAA	
Cc1nc(N2CCC[C@H](c3cc[nH]n3)C2)nc(C)c1C	2356140347	FSRVXRLXXFMQKG-ZDUSSCGKSA-N	271.368	2.509	0	50	CFAA	
CC(C)(C[C@]1(C)OC(=O)N[C@]1(C)O)c1ccccc1	1430562	IOWFNNGRRXVXTJ-LSDHHAIUSA-N	263.337	2.561	0	50	CFAA	
COc1cc(NC(=O)c2ccn(C3CCCC3)n2)ccn1	344674790	WPDDCHFSQZLLDZ-UHFFFAOYSA-N	286.335	2.654	0	50	CFAA	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)cc1O	100804279	OQNLBSKEHVOVGI-XMUKKISLSA-N	291.734	2.581	0	50	CFAA	
O=C1N[C@H]2CC[C@@H]1CN(Cc1cccc(Cl)c1Cl)C2	102546206	WTPNXWMYXRGUJR-MNOVXSKESA-N	299.201	2.704	0	50	CFAA	
COc1ccc(OC)c(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1	101170884	VZCJAHACBZJAIQ-CHPZLBCBSA-N	287.359	2.934	0	50	CFAA	
Cc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)co1	22538493	LGHQFYYVZTXYLW-UHFFFAOYSA-N	299.374	2.562	0	50	CFAA	
c1coc(CN2CCC[C@@H](c3nc(C4CC4)no3)C2)c1	20294350	WCMGYVUMSAZKQX-GFCCVEGCSA-N	273.336	2.920	0	50	CFAA	
O=C(Cc1cccs1)N1CCN(C2CCCCC2)CC1	20472497	XLVQBAMDBHLPII-UHFFFAOYSA-N	292.448	2.768	0	50	CFAA	
COc1c(CNCc2ccc3occc3c2)c(C)nn1C	352730147	AXLRZWJMBDFWRV-UHFFFAOYSA-N	285.347	2.773	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCC[C@@H](c2ccn[nH]2)C1	229415764	FBNRUVSOIMTOOP-BZUAXINKSA-N	295.386	2.919	0	50	CFAA	
C[C@@H]1C[C@@H]1NC(=O)NC[C@@H](O)c1ccc2ccccc2c1	229613038	BYUHZTVEHYPHPU-XFBWCDHKSA-N	284.359	2.581	0	50	CFAA	
Cc1cc(C(=O)N2CCCCC[C@H]2CO)c2ccccc2n1	317299454	GZKDELRHSRFBCD-AWEZNQCLSA-N	298.386	2.920	0	50	CFAA	
C[C@@H]1CN(c2nnc(C(F)(F)F)s2)C[C@H](C2CC2)O1	328594811	CBTIPDKIJHGJIW-HTRCEHHLSA-N	293.314	2.561	0	50	CFAA	
Cc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1	55171	PJRYJXNGQASRBP-UHFFFAOYSA-N	266.300	2.661	0	50	CFAA	biogenic
C[C@H]1C[C@@H](NC(=O)CCCC(=O)O)CC(C)(C)C1	1460401	OHKBGNMLVSGAOA-WDEREUQCSA-N	255.358	2.572	0	50	CFAA	
COC(=O)c1cc(-c2cnn(C)c2C)nc2ccccc12	2538898	RQOYCFGJRILBJH-UHFFFAOYSA-N	281.315	2.730	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1Cc1cccc(Br)c1	215902847	GMUDHMQOMVFBPE-WPRPVWTQSA-N	255.111	2.712	0	50	CFAA	
Cc1cc2occ(C(=O)N[C@H]3CCNC3(C)C)c2cc1C	331747502	ZFKRCBJUXYQXHK-HNNXBMFYSA-N	286.375	2.920	0	50	CFAA	
C[C@@H](N=c1ccc2nncn2[nH]1)c1ccc2c(c1)CCCC2	450435778	FJLQQJBSWPQCJS-GFCCVEGCSA-N	293.374	2.598	0	50	CFAA	
CCc1nsc(N2CCCC[C@@H]2[C@@H]2CCC[C@@H]2O)n1	450676797	FTLAHFVAOOSFHE-TUAOUCFPSA-N	281.425	2.620	0	50	CFAA	
Cc1occc1C(=O)NC[C@H]1OCCc2ccccc21	216546952	LMTHTBBSBFUECS-OAHLLOKOSA-N	271.316	2.632	0	50	CFAA	
O=C(c1cn[nH]c1)N(Cc1ccoc1)C1CCCCC1	130524009	UQKRVONZKRFVPF-UHFFFAOYSA-N	273.336	2.978	0	50	CFAA	
CCc1nc(NCCOC)c2c3c(sc2n1)CCC3	41090166	LXGTYXQMYFJSNK-UHFFFAOYSA-N	277.393	2.801	0	50	CFAA	
C[C@@H](CNC(=O)c1ccccc1)OC(=O)c1ccccc1	44123439	SXNAXKUUULIMDA-ZDUSSCGKSA-N	283.327	2.662	0	50	CFAA	
O=C(NCC[C@H]1CCOC1)c1cccc2ccccc12	222606222	ZREXWFOAUCKVSF-ZDUSSCGKSA-N	269.344	2.996	0	50	CFAA	
COc1ccc(CC(=O)Nc2ccc3[nH]cnc3c2)cc1	40285130	CDJAYXFGOUBSTL-UHFFFAOYSA-N	281.315	2.753	0	50	CFAA	
CCOc1ccccc1-c1c(N2CCCC2)cnnc1O	426389888	RPQSJHISNVEUTG-UHFFFAOYSA-N	285.347	2.848	0	50	CFAA	
COc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)nn1C	426445660	RNYPOSALLFKHPB-GFCCVEGCSA-N	286.379	2.648	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCC(c3ncc[nH]3)CC2)on1	97402313	OJEALFOCKFNYJY-UHFFFAOYSA-N	288.351	2.541	0	50	CFAA	
NCCc1ccc(C[C@H]2COc3ccccc3C2)cc1	91586860	STPAVDCQTZRTEI-MRXNPFEDSA-N	267.372	2.982	0	50	CFAA	
Cc1cnc(NCC[C@@H]2CCCCN2C(C)C)nc1	95371955	ICIXXUGKBXNYLE-AWEZNQCLSA-N	262.401	2.850	0	50	CFAA	
CC(C)c1cc(-c2nc(-c3ccncc3)no2)on1	96132792	STUQOJGVJBBDBG-UHFFFAOYSA-N	256.265	2.910	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2ccn(C(C)C)n2)cs1	330737796	OHKZAXIUGNKRFU-SECBINFHSA-N	278.381	2.720	0	50	CFAA	
CC1(C)OC(=O)N(CCCC(=O)c2ccc(F)cc2)C1=O	95520511	PQIXVZXMPLOZLS-UHFFFAOYSA-N	293.294	2.546	0	50	CFAA	
Nc1ccc([C@H](C(=O)O)N2CCCCCCC2)cc1F	95369086	YHVCVRVOJJYWHV-CQSZACIVSA-N	280.343	2.800	0	50	CFAA	
FC(F)Oc1ccc(-c2nc([C@H]3CCOC3)no2)cc1	96140779	SQLJCRMVBLNZBS-VIFPVBQESA-N	282.246	2.842	0	50	CFAA	
COCCCCCc1ncnn1-c1ccccc1OC	91724319	FBTTZSUBGIWXMQ-UHFFFAOYSA-N	275.352	2.635	0	50	CFAA	
CN(Cc1cc(Cl)cn1C)C(=O)Nc1ccc(F)cn1	181864327	JBJWJFMFAOEGFX-UHFFFAOYSA-N	296.733	2.877	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC	601013411	VXGLXAICCVIFCH-MNOVXSKESA-N	271.357	2.585	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CCN(CC)[C@H]1C	261361523	KGSIZJJFTPHZGH-BBRMVZONSA-N	261.365	2.949	0	50	CFAA	
CC(C)c1nc(C2(C)COC2)n(-c2cccc(F)c2)n1	826621211	JKZFCQFZIGBFBM-UHFFFAOYSA-N	275.327	2.818	0	50	CFAA	
CN[C@@H](C)c1nc(C)nn1Cc1ccc(Cl)cc1	824072562	LKUGADIXZRLHBC-VIFPVBQESA-N	264.760	2.569	0	50	CFAA	
CC[C@H](NC(=O)N1CCc2ccccc2C1)c1ncc(C)[nH]1	584903477	FFUQHAFPTZJRTA-HNNXBMFYSA-N	298.390	2.937	0	50	CFAA	
COc1ccc([C@@]2(c3n[nH]c(C)n3)CC2(C)C)cc1	670441511	XPXKJWKKDDHAEZ-OAHLLOKOSA-N	257.337	2.838	0	50	CFAA	
Oc1nc(-c2cc[nH]n2)nc2sc3c(c12)CCCC3	952992504	GVIOZTVNLDUAKE-UHFFFAOYSA-N	272.333	2.666	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)NCc1cccs1	952969854	QNKAQNWCEGWBEB-LBPRGKRZSA-N	282.409	2.849	0	50	CFAA	
Cc1nc([C@@H]2CCCN2Cc2ccnn2C2CCC2)no1	891406097	HCEUKQKDYRMCQO-AWEZNQCLSA-N	287.367	2.637	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@](C(=O)O)(C(C)(C)C)C1	1775956003	GGELCHRLJKQADK-CQSZACIVSA-N	271.357	2.744	0	50	CFAA	
Nc1ccccc1-c1nc(-c2cc(-c3ccco3)on2)n[nH]1	1775985794	CRJCJCDJQRHVAX-UHFFFAOYSA-N	293.286	2.969	0	50	CFAA	
COc1ccccc1[C@H](CC(C)C)NCCC(=O)O	1776002711	UHYBKUTXVFNLRU-ZDUSSCGKSA-N	265.353	2.847	0	50	CFAA	
CCc1ccc(CN(C)C2CSCCSC2)nc1	1506403950	XYMGBTKIOMKVKG-UHFFFAOYSA-N	282.478	2.924	0	50	CFAA	
O=C(N[C@H]1C[C@H]2OCC[C@@H]12)c1ccc(Oc2ccccc2)o1	1565511750	PDOBZEQQIQWXCT-KCQAQPDRSA-N	299.326	2.979	0	50	CFAA	
Cc1[nH]c2ccccc2c1SCCN[C@H]1CCOC1	1474756683	ASMCYFKXGSYUCE-LBPRGKRZSA-N	276.405	2.947	0	50	CFAA	
OCc1ccc(CCNc2ncnc3ccc(F)cc23)cc1	170064955	RUIBMCXBWOOMOI-UHFFFAOYSA-N	297.333	2.916	0	50	CFAA	
CCc1cc(C(=O)N2CCN(C3CC3)c3ccccc32)[nH]n1	187545306	ZWTYOAJQMCHZHY-UHFFFAOYSA-N	296.374	2.601	0	50	CFAA	
Cc1nc([C@](C)(NC(=O)C2C(C)(C)C2(C)C)C2CC2)no1	408150653	WOHAIRVGZNAHMG-MRXNPFEDSA-N	291.395	2.802	0	50	CFAA	
Cc1nc(-c2cccnc2)sc1[C@@H](C)NCCCO	225478934	UYDQDWPTBIRSSI-SNVBAGLBSA-N	277.393	2.547	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ccncn1	585120876	SDHFCPVPHIJMRY-TTZDDIAXSA-N	285.391	2.966	0	50	CFAA	
CS[C@@H](C)Cc1nc(-c2ccc3cncn3c2)no1	585120368	JZAOLUGTHKCOJU-VIFPVBQESA-N	274.349	2.678	0	50	CFAA	
CC[C@H]1CN(c2nc(C)nc3[nH]ccc23)C[C@@H](CC)O1	575036723	XLBQNMNBFAKAON-TXEJJXNPSA-N	274.368	2.660	0	50	CFAA	
CC(C)[C@H]1C=CCN1C(=O)c1cccc(N(C)C)c1	1857692178	ROEJJBYBNJAREJ-OAHLLOKOSA-N	258.365	2.789	0	50	CFAA	
Cc1cc(C)cc(CSCC(=O)Nc2nccn2C)c1	1529178596	OWWITGUXWLOSQN-UHFFFAOYSA-N	289.404	2.909	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1	580040	YBZZKVBOJWXVQC-HNNXBMFYSA-N	298.342	2.582	0	50	CFAA	
CN(Cc1ccsc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529155291	QEWTZLOQBQCHPB-KPWCQOOUSA-N	251.395	2.729	0	50	CFAA	
CC(C)c1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1	757338	OKHWEZROQORQCH-OAHLLOKOSA-N	260.381	2.507	0	50	CFAA	
CN1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1	6699689	YZBLIULHHWRASU-UHFFFAOYSA-N	288.178	2.773	0	50	CFAA	
Cc1ncc(Cl)c(NCCCc2csc(N)n2)n1	1704332961	VDSGHFKGERJTIN-UHFFFAOYSA-N	283.788	2.522	0	50	CFAA	
O=C(c1ccc2cc(F)c(F)cc2n1)N1CCCC1	1875326121	AZVGERWDZWTDHT-UHFFFAOYSA-N	262.259	2.749	0	50	CFAA	
Cc1ncc(CN(CCO)Cc2ccc(F)cc2Cl)[nH]1	1704325894	WITWUCBOISKRSF-UHFFFAOYSA-N	297.761	2.505	0	50	CFAA	
COC(=O)Cc1ccc(Cl)cc1Br	21981695	LRGRTSYKKXHITJ-UHFFFAOYSA-N	263.518	2.818	0	50	CFAA	in-vitro
Nc1cc(F)c(Br)cc1OC(F)F	575721978	BJZWGJCGWYSMQW-UHFFFAOYSA-N	256.021	2.772	0	50	CFAA	
O=C(CC1=CCCC1)N1CCC(c2ccnc(O)c2)CC1	1772819669	YUEZKBFKTBQKNA-UHFFFAOYSA-N	286.375	2.994	0	50	CFAA	
C[C@@H](NC[C@H](O)COc1ccccc1)c1ccccc1	5171584	RXEDPFOIQRFAIZ-ZBFHGGJFSA-N	271.360	2.777	0	50	CFAA	
O=C(c1cccs1)N1CCO[C@H](Cc2ccccc2)C1	11840872	BWPZFTWXGSFLSR-CQSZACIVSA-N	287.384	2.832	0	50	CFAA	
CN1CC[C@@H](NC2CCCCCCC2)CCC1=O	12278600	ZCKLEMNIRZQLNH-AWEZNQCLSA-N	252.402	2.700	0	50	CFAA	
Cc1nc(NC[C@H]2CCCO2)nc2c1C(=O)CC(C)(C)C2	2339732	PYAGGCKEPRPZOA-LLVKDONJSA-N	289.379	2.531	0	50	CFAA	
COc1ccc(C(=O)OCCN(C)C(C)(C)C)cc1OC	2984428	DENNUNJBGSQFEK-UHFFFAOYSA-N	295.379	2.591	0	50	CFAA	
Cn1nccc1C=C(CC(=O)O)c1nc2ccccc2o1	1857533183	YWFRPPKKVMPGCL-UHFFFAOYSA-N	283.287	2.577	0	50	CFAA	
Cc1cn2cccc(C(=O)N3CC=C[C@H]3C(C)C)c2n1	1857685171	PPAHPGUHLMHODP-AWEZNQCLSA-N	269.348	2.679	0	50	CFAA	
Cc1cccc(OCCCC(=O)NC[C@@H]2CCCO2)c1C	1786377	JKOFPXWEQQBHGH-HNNXBMFYSA-N	291.391	2.758	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21	4899627	POJYGQHOQQDGQZ-DCAQKATOSA-N	269.341	2.639	0	50	CFAA	in-vitro
Cc1noc(C2CCN(C(=O)[C@H]3CCC[C@H](C)C3)CC2)n1	334387056	OQNKFPQKPVTJMD-FZMZJTMJSA-N	291.395	2.910	0	50	CFAA	
OC1CCC2(CC1)CCN(c1ccnc(C3CC3)n1)CC2	450577216	SGPXBMICJNIAGU-UHFFFAOYSA-N	287.407	2.876	0	50	CFAA	
Cc1nocc1CN1CC[C@]2(CC(=O)c3ccccc3O2)C1	660804774	VWLYPHOSVWEPJE-KRWDZBQOSA-N	298.342	2.593	0	50	CFAA	
O=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccco1)C2	247940389	PFGJDHSKKITFEB-ZFWWWQNUSA-N	288.391	2.503	0	50	CFAA	
C[S@@](=O)CCCc1noc(-c2ccccc2Cl)n1	585120353	JGMUPWVPDIHRCF-GOSISDBHSA-N	284.768	2.701	0	50	CFAA	
Cn1cc(NCc2ccc(Cl)c(Cl)c2)nn1	336321580	ZYUCQIVLCXTFPU-UHFFFAOYSA-N	257.124	2.734	0	50	CFAA	
CC1CC(C(=O)N(Cc2cccc(F)c2)[C@@H](C)C(=O)O)C1	2325805397	FVHQKZGZAYUTBB-AKJDGMEZSA-N	293.338	2.674	0	50	CFAA	
Cc1ccnc(N[C@@H](C)c2ccc3nc[nH]c3c2)n1	2325826864	OVRUSHNAIMAMGK-JTQLQIEISA-N	253.309	2.834	0	50	CFAA	
Cc1cc(OCC(=O)NCc2cccnc2)ccc1Cl	355576	GOHQCDISVVJEIM-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
Cc1nc(N2CCN[C@H](c3ccccc3)C2)nc(C)c1C	2356145545	POSJXRAKQUNULI-INIZCTEOSA-N	282.391	2.553	0	50	CFAA	
Cc1nc(C(=O)Nc2c(-c3ccccc3)nc(C)n2C)co1	2356165727	HMRICOOCJSFKHL-UHFFFAOYSA-N	296.330	2.944	0	50	CFAA	
Cc1nc2sccn2c1C(=O)N(C)[C@H](C)c1ccon1	65382638	XOCXQWBTSRVVQF-SECBINFHSA-N	290.348	2.525	0	50	CFAA	
C[C@H](c1cccc(-c2cnc(=O)[nH]c2)c1)N1CCCC1	65467557	SMDOOAOOTHPBRM-GFCCVEGCSA-N	269.348	2.594	0	50	CFAA	
CC(C)[C@H](CNCc1cnn(C)c1)Nc1ccccc1	118449352	FOHQNBKOHGBNRM-INIZCTEOSA-N	272.396	2.646	0	50	CFAA	
CCN(CC)Cc1cccc(C(=O)Nc2nncs2)c1	67713410	UPHFSZNKPIWACX-UHFFFAOYSA-N	290.392	2.632	0	50	CFAA	
CCOc1ccc(NC(=O)Nc2nnc(OC)s2)cc1	282829198	NXLOWPVSVITSNP-UHFFFAOYSA-N	294.336	2.589	0	50	CFAA	
COc1ccnc(N2CCC[C@H]2C[C@H](O)c2ccccc2)n1	253428962	QAERRLFDWGKUSM-GJZGRUSLSA-N	299.374	2.578	0	50	CFAA	
Cc1ccccc1[C@@H](C)CC(=O)N1C[C@H](C)N[C@H](C)C1	153411559	COIKARZCTHFCFS-SOUVJXGZSA-N	274.408	2.697	0	50	CFAA	
Cn1ccnc1SCC(=O)Nc1ccccc1Cl	5359605	LRUNMXGKMGAFMA-UHFFFAOYSA-N	281.768	2.804	0	50	CFAA	
COC[C@H]1CCN(C/C=C/c2ccc(OC)cc2)C1	216198617	AEZAIKLJAIYQAU-BWPKMQGJSA-N	261.365	2.677	0	50	CFAA	
NC(=O)c1ccc(-c2nccc(CCC(F)(F)F)n2)cc1	71771169	KAEDXNPXKSFCRH-UHFFFAOYSA-N	295.264	2.737	0	50	CFAA	
O=C(CCOc1ccccc1)N1CCC[C@H]1[C@H]1CCCO1	284533970	COJQXMZLJKYGFU-JKSUJKDBSA-N	289.375	2.626	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@]1(C)C(=O)O	235744806	AYTKINHUKDGWEJ-CQSZACIVSA-N	281.739	2.728	0	50	CFAA	
C[C@H](CNC(=O)C[C@@H](C)c1ccccc1F)CC(=O)O	262122260	GQRXSOUTUPHLQX-WDEREUQCSA-N	281.327	2.546	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](C)[C@@H]2CN)c(C)n1C1CC1	237427447	LUBZZSSKOSHASG-BZNIZROVSA-N	289.423	2.639	0	50	CFAA	
CCN(CC)C1CCN(C(=O)OC(C)(C)C)CC1	73652938	SLULEDXETYEYPD-UHFFFAOYSA-N	256.390	2.728	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(=O)c3ccccc3[nH]2)ccn1	216230189	QNAIVPUOQDEWMI-UHFFFAOYSA-N	293.370	2.864	0	50	CFAA	
O=C([C@H]1CC12CCCCC2)N1CCOC[C@@H]1C1CC1	334408550	RXQHMOJDRBKYDS-ZIAGYGMSSA-N	263.381	2.594	0	50	CFAA	
Cn1ccc2c(-c3cccc(CC(=O)O)c3)ccnc21	72408828	GHLMNFRHWGPQFU-UHFFFAOYSA-N	266.300	2.867	0	50	CFAA	
COCCN1C[C@H](Cc2ccc3ccccc3c2)CC1=O	219927983	ZEPDGXQLXLBYFJ-OAHLLOKOSA-N	283.371	2.877	0	50	CFAA	
Cc1cc(CC(=O)N2CCC[C@@H]2CCc2ccccc2)n[nH]1	175962793	KBJAKEJZNGGACE-QGZVFWFLSA-N	297.402	2.884	0	50	CFAA	
CC[C@H](NC(=O)c1ccc(Cl)c(F)c1)[C@H]1C[C@@H](O)C1	223854703	XYULTWGXQIOEEY-KWBADKCTSA-N	285.746	2.758	0	50	CFAA	
NC[C@H]1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	178513012	CLGODWOQPBAXLU-MRXNPFEDSA-N	294.398	2.703	0	50	CFAA	
Cc1ccc(-c2noc([C@@H](C)Oc3ccccc3)n2)nn1	82096817	WWZVYCJMQAPVDW-LLVKDONJSA-N	282.303	2.975	0	50	CFAA	
Cc1ccc([C@]2(C(=O)NCCc3cn[nH]c3)CC2(C)C)cc1	426712176	PMJAMMCIKAQECM-SFHVURJKSA-N	297.402	2.745	0	50	CFAA	
Clc1ncncc1-c1nc(-c2ccccc2)no1	221631980	PUFPXUBTJRCBHU-UHFFFAOYSA-N	258.668	2.847	0	50	CFAA	
Cc1cccc(CSCCCNC(=O)[C@@H](C)N(C)C)c1	426372154	CINROXZWXCRVPD-CQSZACIVSA-N	294.464	2.685	0	50	CFAA	
c1ccc2oc(N3CCC[C@@]4(CCOC4)C3)nc2c1	95370436	SGYFKRLPVPTQHM-OAHLLOKOSA-N	258.321	2.835	0	50	CFAA	
Cc1ccc(OCc2nc([C@@H]3CCOC3)no2)cc1C	96163894	DHAMSQSQSFBYST-GFCCVEGCSA-N	274.320	2.769	0	50	CFAA	
CN(C)CCNc1cc(Br)cc(F)c1F	230538005	HETFMODAAQTVGU-UHFFFAOYSA-N	279.128	2.701	0	50	CFAA	
CC1(C)OC(=O)N(CCCCOc2ccccc2)C1=O	95516834	YQUNGAOSSZDAJF-UHFFFAOYSA-N	277.320	2.603	0	50	CFAA	
CC(C)Cc1nc(Cn2sc3ccccc3c2=O)no1	95354953	MDXSVTUJEBFOCT-UHFFFAOYSA-N	289.360	2.693	0	50	CFAA	
C[C@@H]1CN(c2ccccc2NC(=O)[C@@H]2C[C@H]2C)C[C@@H](C)O1	249713059	ZMRZOMMVMSYZCV-AAVRWANBSA-N	288.391	2.895	0	50	CFAA	
Cc1ocnc1C(=O)Nc1ccc2nc(S)oc2c1	163674168	PYMGJFGDRJSCGX-UHFFFAOYSA-N	275.289	2.665	0	50	CFAA	
COc1cc([C@@H](C)O)c(Br)c(OC)c1OC	253471498	UAZQFKMPZSJWPH-ZCFIWIBFSA-N	291.141	2.528	0	50	CFAA	
CC(C)c1nc2nccc(-c3ccc4c(c3)OCO4)n2n1	253409390	LTHVISUTJDHPBJ-UHFFFAOYSA-N	282.303	2.643	0	50	CFAA	
CCOCC1(CNC(=O)Cc2ccccc2)CCC1	534581212	INWDFALBHHTSAM-UHFFFAOYSA-N	261.365	2.552	0	50	CFAA	
O=C(c1ccc2nc[nH]c2c1)N1CC(Cc2cccs2)C1	630028042	MMNXEIQENFTJEL-UHFFFAOYSA-N	297.383	2.939	0	50	CFAA	
Cc1nc(CC2CCN(C)CC2)nn1CCc1ccccc1	584896768	NAPSQZPDNZIFRD-UHFFFAOYSA-N	298.434	2.714	0	50	CFAA	
O=c1c2c(F)cccc2ncn1CCCc1ccccn1	584896675	FUYDOZMVTSLWPZ-UHFFFAOYSA-N	283.306	2.563	0	50	CFAA	
CC(C)c1nc(CN2CCC[C@H](c3cc[nH]n3)C2)co1	670462940	BOMDOWREEYCSQA-LBPRGKRZSA-N	274.368	2.901	0	50	CFAA	
C[C@@H](NCc1cnnn1C)c1ccc(C2CCC2)cc1	866360704	YFQMNZQURBMAQU-GFCCVEGCSA-N	270.380	2.933	0	50	CFAA	
Cc1cc(CN[C@@H](C)C2(NC(=O)OC(C)(C)C)CC2)on1	874435523	WJDLHIBMURMNHZ-NSHDSACASA-N	295.383	2.518	0	50	CFAA	
CCc1nnc(C[C@@H]2CC[C@H](Nc3ncc(C)cn3)C2)o1	952891230	YORHIVCDTUDBMO-NEPJUHHUSA-N	287.367	2.554	0	50	CFAA	
CO[C@H]1CCN(c2ccccc2[S@](=O)C(F)(F)F)C1	1775999484	UMOSCQQSBJJZTR-UGZDLDLSSA-N	293.310	2.539	0	50	CFAA	
CSc1nc(NC(=O)CCCc2cccs2)nn1C	1775997317	APUFRFPZMJDDJU-UHFFFAOYSA-N	296.421	2.560	0	50	CFAA	
O=C1Nc2ccccc2/C1=C\c1cc(O)ccc1O	40402368	OMKSBDLWMROKNU-XYOKQWHBSA-N	253.257	2.591	0	50	CFAA	
CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1	19633335	YRWXSYWKNOGUFI-UHFFFAOYSA-N	282.771	2.614	0	50	CFAA	
CCN(CC(F)F)C(=O)Nc1ccc(OC)cc1	186396797	LHIDDJMHBBJASA-UHFFFAOYSA-N	258.268	2.814	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CCC[C@@H]1Cc1cnn(C)c1	657691479	SHAQRQWUDKEQPP-ZIAGYGMSSA-N	290.436	2.686	0	50	CFAA	
CO[C@H](c1nc(Cc2ccc3c[nH]nc3c2)no1)C1CC1	585084250	RIXKYDUJWLSLHI-AWEZNQCLSA-N	284.319	2.634	0	50	CFAA	
CCc1ccsc1C(=O)Nc1ccccc1-c1nn[nH]n1	736701422	CGILBUUNABQBHL-UHFFFAOYSA-N	299.359	2.743	0	50	CFAA	
CCc1nccn1C[C@@H](C)N1C[C@H]2CC=CC[C@H]2C1	1506399843	QTPJYUCRSFHAOM-KFWWJZLASA-N	259.397	2.732	0	50	CFAA	
O=C(O)c1c[nH]c2cc(F)c(Br)cc12	238708482	XYRQPMBDXWHGMG-UHFFFAOYSA-N	258.046	2.768	0	50	CFAA	
Cc1cc(=O)oc2cc(OC(=O)c3ccncc3)ccc12	389111	WSMIFSATVPHKOB-UHFFFAOYSA-N	281.267	2.716	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3cccc(F)c3Cl)C[C@@H]2C1	1800408128	BJEQOZPDDFRYIZ-ZSBIGDGJSA-N	269.747	2.682	0	50	CFAA	
CNCc1nnc(NCC2(c3ccc(Cl)cc3)CC2)o1	1772707479	TUDMSEUUSMFQHR-UHFFFAOYSA-N	292.770	2.586	0	50	CFAA	
Cc1ccc(Cl)c(OCCN2C[C@H]3C[C@H](O)C[C@H]3C2)c1	1775977901	NBVUCAAOUMRVHG-WDNDVIMCSA-N	295.810	2.730	0	50	CFAA	
CSCC[C@H](C)NC[C@H](O)COc1ccc(C)cc1C	20539305	NCEUVMQXCDDGQA-GJZGRUSLSA-N	297.464	2.774	0	50	CFAA	
Cc1ccc(NC(=S)NCCc2c[nH]cn2)cc1C	13518847	ZTDAUBBNHALUIZ-UHFFFAOYSA-N	274.393	2.556	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@]2(C)C1=O	169683806	RBGOXFSUFTYJQB-MYLCLEHYSA-N	267.328	2.697	0	50	CFAA	
Cc1nc([C@@H]2CCn3nccc3C2)n(Cc2ccccc2)n1	1857674119	RNEVTQSPCCTDMD-OAHLLOKOSA-N	293.374	2.561	0	50	CFAA	
CCOCCn1ccnc1-c1ccnn1-c1ccccc1	1857684601	UOQJKCXNPMNVQW-UHFFFAOYSA-N	282.347	2.772	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN(C)C2CCCCC2)cc1	7636288	YFADKVPPSMOCDV-MRXNPFEDSA-N	277.408	2.999	0	50	CFAA	
Cc1ccc(F)c(CC(=O)N2CC[C@@H](O)CC(C)(C)C2)c1	335040089	CKELPXRPSWGUJX-CQSZACIVSA-N	293.382	2.686	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@H](O)C[C@H]1c1ccc(F)cc1	336505258	WTVWKTNTQPBPHV-KGLIPLIRSA-N	289.306	2.675	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)co1	336528315	SNOGLZXLUCMXOH-HUUCEWRRSA-N	289.306	2.675	0	50	CFAA	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1[C@H]2CCC[C@H]21	241409028	NDYWIAAHGSVAJY-KNCOVGOOSA-N	287.359	2.673	0	50	CFAA	
CCCNc1nnc(S[C@@H](C)c2noc(C)n2)s1	253433156	SSBWTHDWKDAQRQ-LURJTMIESA-N	285.398	2.905	0	50	CFAA	
c1ccc([C@@H]2CN(Cc3cccc4ccnn34)CCO2)cc1	1138806673	NFGIZXVMPWSQLJ-SFHVURJKSA-N	293.370	2.908	0	50	CFAA	
C[C@]1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1	1704307992	BIDFHGXLOAAZJV-INIZCTEOSA-N	275.392	2.583	0	50	CFAA	
CCOC(=O)CNC(=O)c1cc2c(s1)CC[C@H](CC)C2	2872749	GIWXAKKCVRVFKI-JTQLQIEISA-N	295.404	2.556	0	50	CFAA	
CCCc1nc(CN2CCc3cc(F)ccc3C2)no1	119004592	RRGNCGAXXDAXJC-UHFFFAOYSA-N	275.327	2.720	0	50	CFAA	
Cc1nc(C(=O)Nc2cccc(Br)c2)co1	22606359	KBIDQSUPFDXRTO-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
CN(Cc1c(F)cccc1F)C[C@@H]1CCC[C@H]1O	271266782	MCHXOEMBHLMJIY-IINYFYTJSA-N	255.308	2.558	0	50	CFAA	
Cc1cccc(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12	1423891	BRPSPRDWNIRYHS-UHFFFAOYSA-N	293.326	2.792	0	50	CFAA	
O=C(O)c1ccnc(/C=C/c2ccc(-n3ccnc3)nc2)c1	2325708704	GOWUBEYVOOEMPR-HNQUOIGGSA-N	292.298	2.531	0	50	CFAA	
COc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1	162968	DQLFRNCUXMUUDT-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
COc1c(Cl)cc(CO)cc1Br	470971	YXTCFWVOUMEEKJ-UHFFFAOYSA-N	251.507	2.603	0	50	CFAA	
O=C(NC1=NCCS1)c1csc2ccccc12	1053812	YNYITLNFUPVIEB-UHFFFAOYSA-N	262.359	2.734	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1)c1ccc2c(c1)OCCO2	2762729	PVKLGDPJINUZTP-LBPRGKRZSA-N	283.327	2.949	0	50	CFAA	
NC1=N[C@H](c2ccc(F)cc2F)n2c(nc3ccccc32)N1	7128056	DUDUKPJLIMPEGF-ZDUSSCGKSA-N	299.284	2.602	0	50	CFAA	
CNC(=O)c1ccccc1NC(=O)c1cccc(C)c1	8722763	HYRQEOQUEKHGOY-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
OCCc1nc2ccccc2n1Cc1ccccc1	8786064	HIOIQNJFUXBJEN-UHFFFAOYSA-N	252.317	2.619	0	50	CFAA	
CC[C@H](C(=O)N(C)C)n1cc(C)c(-c2cccs2)n1	59816243	XGRMEZVNBHITOS-LLVKDONJSA-N	277.393	2.959	0	50	CFAA	
CN(Cc1c[nH]c(-c2ccccc2)n1)C[C@@H]1CCCO1	20915340	WPLWMFFKZBPJOW-HNNXBMFYSA-N	271.364	2.688	0	50	CFAA	
COc1ccc(-n2cnnc2[C@@H](C)OC(C)C)cc1	67675264	MRJSFVQOVZWRAV-LLVKDONJSA-N	261.325	2.762	0	50	CFAA	
CCCCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C	252505301	KBKVLRKTYJNIAZ-KFWWJZLASA-N	294.439	2.720	0	50	CFAA	
CN(Cc1cccc2cnccc12)C(=O)c1cnc(N)s1	1506419387	BFNSONQNUYBJCN-UHFFFAOYSA-N	298.371	2.546	0	50	CFAA	
c1cc(-c2n[nH]c(=N[C@@H]3CC[C@@H]4CCC[C@@H]4C3)s2)no1	329417985	ZOHOPHUAXZFGCG-HBNTYKKESA-N	290.392	2.996	0	50	CFAA	
CC(C)C[C@H]1CN(Cc2cccc(Cl)c2)[C@@H](CO)CN1	72233659	UJMNVAUISSPJDS-JKSUJKDBSA-N	296.842	2.521	0	50	CFAA	
C[C@H](C[C@@H](O)c1ccc(F)cc1)Nc1cnccn1	154115878	WXPYBZINUVBFIN-ZWNOBZJWSA-N	261.300	2.540	0	50	CFAA	
CCCc1ccc(CN2CCC[C@@H](N(C)C)C2)o1	216094975	ZACBQMHEMLQSBF-CYBMUJFWSA-N	250.386	2.758	0	50	CFAA	
CC(C)c1ccoc1C(=O)N1CC[C@@](CO)(C(C)C)C1	378019542	RFSZSENTEZJURM-MRXNPFEDSA-N	279.380	2.884	0	50	CFAA	
Cc1cc([C@H](NC(=O)[C@H]2CC=CCC2)C(=O)O)ccc1F	263180717	WYLCCHHSTTZDRX-FZMZJTMJSA-N	291.322	2.732	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)CO[C@H](C)CC)C1	131565614	PTEAWKMEPXVNRW-CHWSQXEVSA-N	273.442	2.936	0	50	CFAA	
COc1ccc(OC2CCN(C[C@H]3CCOC3)CC2)cc1	72125447	NFKFTJBCZKOLJS-CQSZACIVSA-N	291.391	2.575	0	50	CFAA	
Cc1cnc(N2C[C@H](O)C[C@H]2c2ccc(F)cc2)nc1C	343281549	PAVMLYUUCJUPGH-CABCVRRESA-N	287.338	2.545	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](N)C1)c1cccc(C(F)(F)F)c1	178510778	RWGJCIALKQDIJZ-UTSBKAFOSA-N	298.308	2.668	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)C12CC3C[C@H](CC[C@@H](C3)C1)C2	222104324	GPWAFDNZXAIHIM-IDUWUTMCSA-N	291.391	2.669	0	50	CFAA	
Cc1cc(C(=O)N(C)Cc2c(C)noc2C)c(C)o1	48456221	PCAMWKXXHGYUQI-UHFFFAOYSA-N	262.309	2.773	0	50	CFAA	
CCCC(=O)N1CCC(C(=O)NC2CCCCCC2)CC1	40456029	YIBATJYIKFZROX-UHFFFAOYSA-N	294.439	2.864	0	50	CFAA	
Cn1c(SCC2CC2)nnc1[C@@H](N)Cc1ccccc1	426589988	OGXRELLPLICQGK-ZDUSSCGKSA-N	288.420	2.560	0	50	CFAA	
CC(C)c1nc(CN(C)C(=O)CCc2cccs2)no1	82098300	SJJJPMTYUXFMOX-UHFFFAOYSA-N	293.392	2.846	0	50	CFAA	
N[C@H]1CCO[C@@H](c2cccc(Br)c2)C1	238688435	WDMKSHMULLGORP-WDEREUQCSA-N	256.143	2.628	0	50	CFAA	
Cc1nc(C)c(C)c(NCCCc2c(C)n[nH]c2C)n1	91664869	RQTPAQKUHNVDHM-UHFFFAOYSA-N	273.384	2.787	0	50	CFAA	
CC(C)c1nccc(C(=O)NCc2ccc(F)cc2F)n1	426496652	GSJSAVUZRIGUCY-UHFFFAOYSA-N	291.301	2.808	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S(=O)(=O)N2	239164780	MWROONBPKINMAU-DUBDDPSESA-N	263.362	2.632	0	50	CFAA	
COCc1ccc(C(=O)N2CCCCCCC2)o1	96989109	YUJXVWJXQJMINR-UHFFFAOYSA-N	251.326	2.832	0	50	CFAA	
CCCN(CC1CC1)C(=O)c1cc(OC)cc(C(=O)O)c1	426474090	CRUQHJBTUQRKEG-UHFFFAOYSA-N	291.347	2.656	0	50	CFAA	
CSCCCNC(=O)c1ccc(-c2cnn(C)c2)cc1	426479583	ADGVODOALXHTLG-UHFFFAOYSA-N	289.404	2.570	0	50	CFAA	
COC(=O)[C@H](OC(=O)/C=C(\C)c1ccc(F)cc1)C1CC1	180762958	CNBBXVLTDAHWDU-BOLDSZDNSA-N	292.306	2.724	0	50	CFAA	
Cc1nn(C)c(C(=O)O)c1-c1ccc([C@@H](C)N(C)C)cc1	534668547	PGLCYSZBTIONSP-LLVKDONJSA-N	287.363	2.716	0	50	CFAA	
CC[C@H](CCO)NCc1sccc1Br	164999165	LVMSSQQZRBKBTH-MRVPVSSYSA-N	278.215	2.761	0	50	CFAA	
C[C@H]1CNCC[C@H]1CNC(=O)NC1CCCCCCC1	1875274231	WVGNAOIDSYYHDD-KBPBESRZSA-N	281.444	2.644	0	50	CFAA	
C[C@H](NCc1nn(C)cc1Cl)c1ccc(F)c(O)c1	1875284867	RLELQDFZMNITKB-QMMMGPOBSA-N	283.734	2.769	0	50	CFAA	
C=CC(=O)N1CCC([C@@H](CC(=O)O)c2ccccc2)CC1	1875389942	SHCNUMBZZWAXIV-HNNXBMFYSA-N	287.359	2.670	0	50	CFAA	
O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)C1CC1	1873708709	WEPXBIRWFJVCKQ-UHFFFAOYSA-N	278.315	2.973	0	50	CFAA	
COc1ccnc(CN2CCC(CSC)CC2)c1	244873145	WKTAHBRMZSDBOH-UHFFFAOYSA-N	266.410	2.665	0	50	CFAA	
Cc1nc([C@H]2CCCN2C(=O)[C@@H]2CCCSC2)[nH]c1C	1775984942	ZJARNASJJXEGDM-CHWSQXEVSA-N	293.436	2.833	0	50	CFAA	
c1cnc([C@H]2CCCCN2c2ncnc3scnc23)nc1	1352077506	HCSCPSWMBVZSFQ-SNVBAGLBSA-N	298.375	2.608	0	50	CFAA	
COc1ccc([C@@H](C(=O)O)N2CCCCCC2)cc1OC	38086481	WYVQFCUKEXIQJM-HNNXBMFYSA-N	293.363	2.706	0	50	CFAA	
O=C(c1c[nH]nc1-c1ccco1)N1C[C@H]2CCC[C@H]2C1	631755412	AXIPHMQNFSRMMH-PHIMTYICSA-N	271.320	2.542	0	50	CFAA	
CC(C)[C@](C)(O)CNc1ncnc2c(F)cccc12	302888641	MSPDBYKUQUPCAF-CQSZACIVSA-N	263.316	2.588	0	50	CFAA	
Cn1ccnc(N[C@@H]2c3ccccc3CCC2(C)C)c1=O	676884532	XPURKJUQBUNLDJ-CQSZACIVSA-N	283.375	2.906	0	50	CFAA	
Cc1cc(C)nc(N[C@@H]2CCC[C@@H]2Cc2cnn(C)c2)n1	585098912	PWKIQFZKQOHXAP-HUUCEWRRSA-N	285.395	2.650	0	50	CFAA	
O=C(Nc1c[nH]nc1Br)c1ccoc1C1CC1	585126417	YNUZGGMILBJJNV-UHFFFAOYSA-N	296.124	2.895	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1c1nc2cc(F)ccc2o1	225431727	FVEWJMSDZMSRKO-DTWKUNHWSA-N	250.273	2.581	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(Nc2ccccc2F)CC1	191439128	JNTOHBRDSFYZEL-CQSZACIVSA-N	280.343	2.565	0	50	CFAA	
O=C(Nc1ccc(F)cn1)c1ccncc1C(F)(F)F	193061761	GRELJKJLBDYFBN-UHFFFAOYSA-N	285.200	2.887	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc(CC(=O)O)cc1	173232	ZXYKUPPWJMOKGE-UHFFFAOYSA-N	251.282	2.661	0	50	CFAA	in-vitro
CC(C)(C)c1csc(CCNC(=O)C2CCOCC2)n1	264233332	YMLLEKOLZHBENZ-UHFFFAOYSA-N	296.436	2.526	0	50	CFAA	
O=C(c1scc2c1CCCC2)N1CCc2[nH]ncc2C1	215804703	VKXKZYXRUHQPAJ-UHFFFAOYSA-N	287.388	2.549	0	50	CFAA	
Cc1cc(C)c2c(c1)NC(=O)[C@]2(O)c1c[nH]c2ccccc12	2211755	QJZUDPXWSRWCTB-SFHVURJKSA-N	292.338	2.973	0	50	CFAA	
CC(=O)c1ccc(OCc2nnc3ccccn23)cc1	20637573	VQKXBTSJRMFEKM-UHFFFAOYSA-N	267.288	2.511	0	50	CFAA	
COc1ccc(-c2n[nH]cc2CN2CCCCO2)c(F)c1	12316793	ILNBMKOZXORLNM-UHFFFAOYSA-N	291.326	2.752	0	50	CFAA	
CC[C@H](Oc1cc(C)ccc1Cl)C(=O)N1CCOCC1	13326982	VCFKJTGSQFRFRO-ZDUSSCGKSA-N	297.782	2.665	0	50	CFAA	
O=C(Cc1ccccc1F)Nc1ccc2c(c1)OCO2	3343700	OXTZKGQQDGPWPY-UHFFFAOYSA-N	273.263	2.736	0	50	CFAA	
Fc1ccc(F)c(CN2CCN(c3ccccn3)CC2)c1	6476948	BUAKNDZWFKVVPN-UHFFFAOYSA-N	289.329	2.682	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)N2CCC[C@H](C)C2)cc1	4740577	VMDLPKHAJZRORZ-LBPRGKRZSA-N	274.364	2.907	0	50	CFAA	
O=C(Nc1cccc(F)c1)c1ncn(-c2ccccc2)n1	4866765	NDRHEBXXUXVFKO-UHFFFAOYSA-N	282.278	2.659	0	50	CFAA	
Cc1nnc2sc(-c3ccc4ccccc4c3)nn2c1=O	6760256	QYAQSETZMWZYPI-UHFFFAOYSA-N	294.339	2.675	0	50	CFAA	
OC[C@H](c1ccc(F)cc1)n1ccnc1-c1cnsc1	1875239962	BJPBOQLBWRUISC-CYBMUJFWSA-N	289.335	2.727	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3ncnc4sccc34)cc2)CN1	1875244629	WUNPJYVNIQKBEZ-LBPRGKRZSA-N	295.367	2.962	0	50	CFAA	
COC(=O)c1cc(Cl)cc(I)c1	2568108	ZDSIXLJPASGHDW-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	in-vitro
Oc1cccc2c1C[C@@H](NCc1ccncc1Cl)C2	336121975	JZFZMQOHDZMQQZ-LBPRGKRZSA-N	274.751	2.698	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@@H]1CCCCO1	262554614	UOHNKJMAWMVLAI-ZDUSSCGKSA-N	277.320	2.509	0	50	CFAA	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	35051054	TYQYRKDGHAPZRF-MRXNPFEDSA-N	294.354	2.781	0	50	CFAA	in-vitro
Cc1ccc2n[nH]cc2c1-c1ccc(N[C@@H](C)CO)nc1	904909182	GRVGICNYVDWWBR-NSHDSACASA-N	282.347	2.726	0	50	CFAA	
C[C@@]1(O)CCOC2(CCN(CCCC(F)(F)F)CC2)C1	1704344351	LOCGQYOFZFGVRX-GFCCVEGCSA-N	295.345	2.725	0	50	CFAA	
COc1cc(-c2ccc(C=O)c(OC)c2)ccc1C=O	219612428	XYQPDYVVIOVCDQ-UHFFFAOYSA-N	270.284	2.996	0	50	CFAA	
Cc1cc(N2CC[C@]3(CCNC3)C2)c2ccccc2n1	261872011	ZCOCQNWUEBGXCQ-KRWDZBQOSA-N	267.376	2.733	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N(CCC(=O)O)CC1CC1	685020169	RORJVNLMMXOBPL-UHFFFAOYSA-N	295.766	2.975	0	50	CFAA	
CN(C[C@@H]1CC1(C)C)C(=O)c1cc(O)ccc1F	584893659	FXKXQMUALPWIBZ-VIFPVBQESA-N	251.301	2.649	0	50	CFAA	
CC(C)Oc1cccc(F)c1-c1ncc2c(ncn2C)n1	2100477106	GDNUNAGUWVYVDI-UHFFFAOYSA-N	286.310	2.957	0	50	CFAA	
CC[C@H]1COCc2nnc(-c3c[nH]c4ccccc34)n21	2100555375	SUJJJILZXCEQAX-JTQLQIEISA-N	268.320	2.908	0	50	CFAA	
Cc1cc2ncnc(N3CC(c4cc[nH]n4)C3)c2cc1C	2325775529	CBIIRBJCUIGQHQ-UHFFFAOYSA-N	279.347	2.574	0	50	CFAA	
O=C(NCC1CCCCC1)c1n[nH]cc1-c1ccncc1	2325797999	FISFGFCVFVNMSH-UHFFFAOYSA-N	284.363	2.782	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	29422	ABXZGZXVLBYJDK-UHFFFAOYSA-N	287.384	2.742	0	50	CFAA	
CN(C)c1cccc(C(=O)NCCc2ccccc2)c1	60786	DFRCQQSBQKASRG-UHFFFAOYSA-N	268.360	2.725	0	50	CFAA	
COc1ccc(NC(=O)c2ccc(OC)cc2)cc1	101600	QHJITBHWXMRQAX-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	biogenic
CCSc1nnc(NC(=O)c2ccc(OC)cc2)s1	151425	GUPBWHATWKHXGQ-UHFFFAOYSA-N	295.389	2.911	0	50	CFAA	
Cc1cc(OCC(=O)NC(C)(C)C)ccc1Cl	455463	WAUWJXQVSPEGKP-UHFFFAOYSA-N	255.745	2.942	0	50	CFAA	
OC[C@H]1CCCN1Cc1cccc(Cl)c1Cl	757230	GYCFFGIRUFLMHF-SNVBAGLBSA-N	260.164	2.950	0	50	CFAA	
O=C1CCc2ccccc2CN1Cc1ccccn1	2356147916	YGKFMDCJZMZDEZ-UHFFFAOYSA-N	252.317	2.557	0	50	CFAA	
CCCOc1ccc(C(=O)NCCCCCC(=O)O)cc1	2894261	XYHXPCDLFGGPIZ-UHFFFAOYSA-N	293.363	2.850	0	50	CFAA	
CC(C)=CCC[C@H](C)CN1CCC[C@H](C(N)=O)C1	4021716	HOQCKIUZQZMDSN-KBPBESRZSA-N	252.402	2.566	0	50	CFAA	
O=C([C@H]1CCCN(Cc2cccc(F)c2)C1)N1CCCC1	4745229	POWDRGBDVHKSNW-HNNXBMFYSA-N	290.382	2.660	0	50	CFAA	
CCc1cc(Br)ccc1NS(=O)(=O)CC	6698416	LBXQIDBRPKKHGD-UHFFFAOYSA-N	292.198	2.773	0	50	CFAA	
CC(C)(C[C@@]1(C)OC(=O)N[C@@]1(C)O)c1ccccc1	1430559	IOWFNNGRRXVXTJ-CABCVRRESA-N	263.337	2.561	0	50	CFAA	
O=C(Cc1cccc2ccccc12)Nc1nncs1	9058972	YYJDVJTVPMUWQD-UHFFFAOYSA-N	269.329	2.873	0	50	CFAA	
Cc1cc(CN(C)Cc2cc(-c3ccc(C)o3)n[nH]2)on1	20913468	RHMUEPQPEFHSKJ-UHFFFAOYSA-N	286.335	2.907	0	50	CFAA	
O=C(Nc1cccnc1)c1cnc(-c2ccccc2)[nH]1	346115009	UMZUEBJQJBXZMC-UHFFFAOYSA-N	264.288	2.724	0	50	CFAA	
CC(C)CCN1CCN(Cc2ccsc2)C[C@@H]1CCO	20537004	FKRRBSWYRSWZAP-INIZCTEOSA-N	296.480	2.663	0	50	CFAA	
COC[C@H](C)C(=O)N1CCC[C@@H]1Cc1ccc(F)cc1	349289160	ZJNOWYKPCYMEDA-SWLSCSKDSA-N	279.355	2.642	0	50	CFAA	
COc1ccc(C(=O)N(C)c2ccccc2)cc1N	22143400	PXGFSOBDVUJDJD-UHFFFAOYSA-N	256.305	2.554	0	50	CFAA	
c1ccc2[nH]c(N3CC[C@@H](c4nc(C5CC5)no4)C3)nc2c1	425256864	SEGAKWUPTLVMIU-LLVKDONJSA-N	295.346	2.817	0	50	CFAA	
COCCOC(=O)N1CCCCC[C@H]1c1ccco1	72148983	NUUAPEYDBGPPEY-LBPRGKRZSA-N	267.325	2.980	0	50	CFAA	
CC(=O)c1ccc(C(=O)N[C@@H](C)c2c(C)n[nH]c2C)s1	216040014	LBTBHBVBBZHLSB-ZETCQYMHSA-N	291.376	2.782	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)c2cc(=O)cc(C)o2)C1	214961719	VQRQFBJNSMBLTK-HNNXBMFYSA-N	263.337	2.601	0	50	CFAA	
c1ccc(CCC2CCN(C[C@@H]3CCNC3)CC2)cc1	77378747	ZYPRVKCWFPGFBH-GOSISDBHSA-N	272.436	2.941	0	50	CFAA	
C[C@@H]1CC(C)(C)CN1C(=O)c1ccc2c(c1)ncn2C	335202318	RZOAHSJLAXQGAE-LLVKDONJSA-N	271.364	2.834	0	50	CFAA	
CCOC(=O)c1nccn1C[C@H](OC)c1cccs1	71416240	GLWYDXAZORTJSZ-JTQLQIEISA-N	280.349	2.509	0	50	CFAA	
COC(=O)c1cc(C)nc(N2CC[C@@H](c3ccccc3)C2)n1	376219625	OCVHJYRRVUCSEV-CQSZACIVSA-N	297.358	2.566	0	50	CFAA	
COC[C@@]1(C)CCN(C(=O)Cn2ccc3ccccc32)C1	452367536	ZRJLLKBGPMJZQW-KRWDZBQOSA-N	286.375	2.526	0	50	CFAA	
CS[C@@H]1CCC[C@H](NC(=O)c2cnn3ccccc23)C1	336558891	QNLFIZOFKMIBCL-NWDGAFQWSA-N	289.404	2.738	0	50	CFAA	
CC(=O)c1cc(CN(C)CCCn2cccn2)cs1	215864252	NJASTSYOZACFFB-UHFFFAOYSA-N	277.393	2.669	0	50	CFAA	
CC[C@@H]1CN(C)c2ccccc2CN1CCCC(=O)O	131879486	CWNNZCKFZBUECK-CQSZACIVSA-N	276.380	2.582	0	50	CFAA	
Cc1cccc(C2(c3noc(-c4ccnn4C)n3)CC2)c1	290091906	KSFPCWBAPWJGCV-UHFFFAOYSA-N	280.331	2.858	0	50	CFAA	
CCCc1cc(CNC(=O)[C@@H](OC)c2ccccc2)on1	222894215	FJFMNOLJIRBCIB-HNNXBMFYSA-N	288.347	2.631	0	50	CFAA	
CC(C)C[C@H](NC(=O)C(=O)c1cccn1C)c1cccnc1	220748815	RTKWXERTENQDDO-AWEZNQCLSA-N	299.374	2.506	0	50	CFAA	
COc1ccc(-c2nnc(C(C)C)s2)c(OC)n1	426368196	DOWUEPPVMFXKFC-UHFFFAOYSA-N	265.338	2.741	0	50	CFAA	
CSCCN(C)C(=O)Nc1ccc(F)cc1C	97654110	SCCHMLKNDXPNSV-UHFFFAOYSA-N	256.346	2.961	0	50	CFAA	
CC[C@H](NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)c1ccccc1	239174137	PJALWSBXZDXOTJ-UVPYHEFZSA-N	299.370	2.777	0	50	CFAA	
CC[C@H](C)N(C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)[C@H](C)CC	239235659	WLIDIKLNUTUYIS-PMKSJIGOSA-N	293.407	2.935	0	50	CFAA	
C[C@@H](O)c1nc(C2CCOCC2)nn1C1CCCCC1	97675546	ITLOZZYHXXEWOX-LLVKDONJSA-N	279.384	2.731	0	50	CFAA	
CCc1nnc(NCc2nc3ccc(C)c(C)c3[nH]2)o1	95378049	MIYCVKMTYNFXRT-UHFFFAOYSA-N	271.324	2.737	0	50	CFAA	
Cc1cc(C(=O)NCC[C@@H]2CCOC2)sc1C	344282813	AZHQQQKWLMSMQF-LLVKDONJSA-N	253.367	2.521	0	50	CFAA	
CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)c1cccs1	245339007	PXNLDNSWEWZSLB-JMJZKYOTSA-N	252.335	2.718	0	50	CFAA	
Cc1c(-c2cccc3c2C[C@H](C)NC3=O)ccnc1F	863731652	XIXAOKLPOYCINU-VIFPVBQESA-N	270.307	2.871	0	50	CFAA	
O=C(O)c1nnc(-c2ccccc2C(F)(F)F)s1	263622961	CLIOUISFJBYHRM-UHFFFAOYSA-N	274.223	2.922	0	50	CFAA	
CCC[C@@H](NC(=O)c1cc(C(C)C)no1)c1nccn1C	534591507	KBMUOJDRNPMZIC-LLVKDONJSA-N	290.367	2.803	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)c3scnc3C)c2)n[nH]1	372542516	JOZPWIDPAFNZSR-UHFFFAOYSA-N	299.359	2.797	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCc1cnc(C)cc1C	823557363	NHMZBRBERBUKGA-CQSZACIVSA-N	272.396	2.636	0	50	CFAA	
COc1cc(CN(C)Cc2cc(C)on2)c(Cl)cc1O	585136561	KTUZCNUTXQKUEF-UHFFFAOYSA-N	296.754	2.983	0	50	CFAA	
CCc1noc(C)c1CN=c1c(F)c[nH]cc1Cl	1875287209	YRTSINGHETZEJN-UHFFFAOYSA-N	269.707	2.767	0	50	CFAA	
Cn1nccc1[C@@H]1C[C@H]1CNC(=O)OCC1CCCCC1	1875279103	DDKHQFNELFURDI-UONOGXRCSA-N	291.395	2.830	0	50	CFAA	
C=CC(=O)N1CC2(CC2)Oc2cc(Br)ccc21	1875375202	UXGUTKLXVGWAJP-UHFFFAOYSA-N	294.148	2.893	0	50	CFAA	
Cc1cc(C)cc(C(=O)NC2(c3ncon3)CCCC2)c1	952993272	MJEZFGFQTKPZOE-UHFFFAOYSA-N	285.347	2.886	0	50	CFAA	
Cc1[nH]nc(NCc2ccc3nccnc3c2)c1C	1560593105	OGSMDSPAUKZBAB-UHFFFAOYSA-N	253.309	2.582	0	50	CFAA	
C/C=C/CN(C(=O)CN(C)Cc1cccnc1)[C@H](C)CC	952960025	NFAXEDJFFXFXIL-KEDPEKRHSA-N	289.423	2.717	0	50	CFAA	
Cc1noc(Cc2ccc(Nc3nnc(C)c(C)n3)cc2)n1	896441841	NTTQEIVGOUBJPU-UHFFFAOYSA-N	296.334	2.514	0	50	CFAA	
CC[C@@H](c1cnn(C)c1)n1ccnc1-c1cccc(C)n1	82092162	MSGMAJMSCDWCQO-HNNXBMFYSA-N	281.363	2.986	0	50	CFAA	
Cc1cc(OC(=O)c2ccc(CN)cc2)ccc1F	1579637787	CDFLCORMUSNOME-UHFFFAOYSA-N	259.280	2.812	0	50	CFAA	
Cc1oc2ncnc(NC(=O)[C@H]3C[C@@H]3C3CC3)c2c1C	170024177	URIVPZQYQMBGAX-MNOVXSKESA-N	271.320	2.824	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@]3(CCc4ccccc43)C2)co1	188893322	XRZJCHYZBWHKTN-GOSISDBHSA-N	297.354	2.902	0	50	CFAA	
C[C@@H](Sc1nnc(N(C)C)s1)c1ccc(F)nc1	585133077	RRQDCSXEJJWGFX-SSDOTTSWSA-N	284.385	2.992	0	50	CFAA	
CC(C)CN(C(=O)c1cnc(C2OCCO2)s1)C(C)C	408516210	ZCNDBYRJKNTVMH-UHFFFAOYSA-N	298.408	2.695	0	50	CFAA	
CSCC(C)(C)C(=O)OCc1cc(C)nc(C)n1	225702499	NYRYHNOIDGYHOV-UHFFFAOYSA-N	268.382	2.526	0	50	CFAA	
C[C@H]1COCC[C@H]1c1nc(-c2ccc3c(c2)CCO3)no1	194908123	HSRCCLXDUZTMAW-GXFFZTMASA-N	286.331	2.812	0	50	CFAA	
CC(C)Oc1ccccc1-c1cn(Cc2ccno2)nn1	656445408	GBRCTJAKNUOFGR-UHFFFAOYSA-N	284.319	2.769	0	50	CFAA	
CN[C@H](C)Cc1noc(-c2ccc3c(c2)C(C)(C)CO3)n1	570395224	HJHOUYLUAZQOFT-SNVBAGLBSA-N	287.363	2.557	0	50	CFAA	
CC(C)(C)OC(=O)n1ccc2cnc(Cl)nc21	206634109	MQYAJRKBAUVWGV-UHFFFAOYSA-N	253.689	2.868	0	50	CFAA	in-vitro
c1csc(CN2CCC[C@H](Nc3cnccn3)C2)c1	1529159973	YTUWRYREDLPQTQ-LBPRGKRZSA-N	274.393	2.615	0	50	CFAA	
COc1c(Cl)cccc1NC(=O)N1C[C@H](C)O[C@H](C)C1	397274	YIMFMVDDKSPKCF-AOOOYVTPSA-N	298.770	2.990	0	50	CFAA	
O=C(/C=C/c1ccc(F)cc1)N=c1[nH]c2ccccc2[nH]1	475991	IYVRSIIFFDSZMY-JXMROGBWSA-N	281.290	2.776	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)c2cc3c(cc2N1)OCCO3	1197778	VJLBBDSIGSAIQX-LBPRGKRZSA-N	281.311	2.932	0	50	CFAA	
Cc1cc(CN(C)Cc2ccc3cc[nH]c3c2)n[nH]1	19145607	GDXSPODQSWYXIF-UHFFFAOYSA-N	254.337	2.831	0	50	CFAA	
Fc1ccccc1CCNCc1ccc2c(c1)OCO2	19348690	NKLUAVMOIRKEFE-UHFFFAOYSA-N	273.307	2.887	0	50	CFAA	
O=C([C@@H]1CCCN(Cc2ccccc2F)C1)N1CCCC1	4745020	DYBZXWAOEUFSKX-OAHLLOKOSA-N	290.382	2.660	0	50	CFAA	
CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCSC1	2331406	TZWXWLKDADPAOC-UHFFFAOYSA-N	275.377	2.878	0	50	CFAA	
Cc1ccc(CN2CCN(c3ccccn3)CC2)s1	4988986	YLJZEAZWERJIQX-UHFFFAOYSA-N	273.405	2.774	0	50	CFAA	
CNC(=O)Nc1ccccc1C(=O)Nc1ccc(C)cc1	4705115	LRAWMSVNCKZRPR-UHFFFAOYSA-N	283.331	2.999	0	50	CFAA	
COc1ccccc1C(=O)Nc1nnc(C2CC2)s1	3552737	WNLVDCLQALMUCV-UHFFFAOYSA-N	275.333	2.676	0	50	CFAA	
COc1cccc(OC)c1OCCCN1CCCC1	2932842	SZDBUOUTUULYAU-UHFFFAOYSA-N	265.353	2.569	0	50	CFAA	
Cc1cc(C)c(-c2nccn2[C@H]2CC(=O)N(C)C2)cc1C	1857670266	DUSCDEZFPZSNQF-AWEZNQCLSA-N	283.375	2.879	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)COc1cccc(C)c1C)C2	1857701938	ZRTOEFFCYZNJOO-UHFFFAOYSA-N	296.370	2.928	0	50	CFAA	
CC1CC(C(=O)N[C@H](C(=O)O)c2ccc(Cl)c(F)c2)C1	539569024	HXSGYTPZEFKFOB-FMDDCXKFSA-N	299.729	2.767	0	50	CFAA	
COc1ccc(NC(=O)COc2ccccc2F)cc1	4842042	CIBRFJQLDCQRME-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2C[C@H](C)C[C@@H](C)C2)cc1	12289067	YQOVOYVJMBRRQX-BZUAXINKSA-N	277.408	2.713	0	50	CFAA	
O=C(c1scnc1C1CC1)N1CC[C@]2(CCCOC2)C1	342672275	BLHQYFAMTZXJIV-OAHLLOKOSA-N	292.404	2.663	0	50	CFAA	
COC(=O)c1cnc(N2CCC[C@H]2C2CCCCC2)nc1	577479213	VPLIOGNXCNIVQN-AWEZNQCLSA-N	289.379	2.812	0	50	CFAA	
CCc1csc(N2CCc3cc(C(=O)O)ccc3C2)n1	906152008	IIHUGRARCLXTGC-UHFFFAOYSA-N	288.372	2.966	0	50	CFAA	
O=C1OCCN1Cc1cccc(OC(F)(F)F)c1	95520031	AMRHLRQNXDHHHQ-UHFFFAOYSA-N	261.199	2.537	0	50	CFAA	
Oc1ncc(CSc2nnnn2C2CC2)c2ccccc12	2325772342	DDEIMEUCMKOJBV-UHFFFAOYSA-N	299.359	2.554	0	50	CFAA	
CC[C@H](Nc1ccc2c(c1)nnn2C)c1cnco1	2325799180	ZXYGYTWTDKUSJI-JTQLQIEISA-N	257.297	2.520	0	50	CFAA	
O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(c2ccccc2)C1	59321	KJXUXBAIWGOTEH-GFCCVEGCSA-N	298.317	2.817	0	50	CFAA	
Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O	309827	ZEWFZUQZAKSPPP-UHFFFAOYSA-N	281.311	2.670	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1cccnc1	4749439	VVZBFKBWEHMQKZ-SECBINFHSA-N	278.258	2.766	0	50	CFAA	
COc1ccccc1OCCn1nnc2ccccc21	4839612	SSOQAXVZUCQPDT-UHFFFAOYSA-N	269.304	2.519	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN(C(C)C)C(C)C	8572885	WFAUKGCPZNLFRI-OAHLLOKOSA-N	265.397	2.854	0	50	CFAA	
Fc1ccccc1-c1cnnc(N2C[C@H]3CC[C@H]2C3)n1	102019813	JORVVKPOFIDNMM-QWRGUYRKSA-N	270.311	2.666	0	50	CFAA	
O=c1cccc2n1C[C@H]1C[C@H]2CN(CC2CCCCC2)C1	102354307	RTDLDLVODKEWFJ-HOTGVXAUSA-N	286.419	2.848	0	50	CFAA	
COc1ccc(-n2c(C)c(C)c3c2ncn2ncnc32)cc1	9303325	CWCKLSRPSRARKA-UHFFFAOYSA-N	293.330	2.694	0	50	CFAA	
Clc1nc(-c2ccccc2CN2CCOCC2)ns1	65490595	HNRKJSXDCHLCBP-UHFFFAOYSA-N	295.795	2.691	0	50	CFAA	
Cc1cccc(OCCCCCN2CCN(C)CC2)c1	22184767	JMUSOOKUEOBARZ-UHFFFAOYSA-N	276.424	2.792	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](n2cccn2)C1	229422533	WVPFLQIZNWIZIA-IXDOHACOSA-N	295.386	2.850	0	50	CFAA	
C[C@@H](Sc1ncc[nH]1)C(=O)N[C@H](C)c1ccccc1	172932424	VDPPRHSNAVJGPQ-GHMZBOCLSA-N	275.377	2.768	0	50	CFAA	
CO[C@H]1C[C@@H](C(=N)O)N(Cc2coc3ccccc23)C1	331665132	XVOUBFABRMFSOT-AAEUAGOBSA-N	274.320	2.557	0	50	CFAA	
CCn1c([C@@H](C)Nc2nccc(CO)n2)nc2ccccc21	357472765	KPALNUQAUWEJOD-LLVKDONJSA-N	297.362	2.512	0	50	CFAA	
O=C(NOCc1cccnc1)[C@H]1CSc2ccccc21	152572913	PBPXEWFJKSQDTD-ZDUSSCGKSA-N	286.356	2.519	0	50	CFAA	
COc1ccc([C@@H]2C[C@H](C)N(CCCC(=O)O)C2)cc1	151042948	SBKTUQLSABKMNW-GXTWGEPZSA-N	277.364	2.738	0	50	CFAA	
Nc1c(Br)cccc1I	39425601	GEFAZDFSVUZVDV-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	
CN(C)c1noc(-c2ccc3c(c2)C(C)(C)C(O)=N3)n1	329743434	XELFJFQYNYPAJK-UHFFFAOYSA-N	272.308	2.682	0	50	CFAA	
CC(C)[C@H](O)CC(=O)N1CCC(Cc2ccccc2)CC1	378236611	OWDJUPOPLLQAGT-QGZVFWFLSA-N	289.419	2.875	0	50	CFAA	
FC(F)(F)c1cc(NCc2nnc3ccccn23)ccn1	339969107	MQYLRMLTMJLUEM-UHFFFAOYSA-N	293.252	2.755	0	50	CFAA	
Cc1cccc(C2(C(=O)N[C@@H](C)c3nc[nH]n3)CCCC2)c1	174566054	UNXSAHDXUFWZRF-ZDUSSCGKSA-N	298.390	2.802	0	50	CFAA	
C[C@@H](N)C(=O)N1CCc2ccccc2[C@@H]1Cc1ccccc1	158074306	SURDROQTWMXIDT-KDOFPFPSSA-N	294.398	2.702	0	50	CFAA	
CC(C)c1nccc(N2CCC3(C2)Oc2ccccc2O3)n1	377159952	WBDDCTCQOFWSGB-UHFFFAOYSA-N	297.358	2.978	0	50	CFAA	
Fc1ccc(CN2CCC[C@H]2c2cccnc2)nc1	336620602	QRCOUFAWHDZPRF-HNNXBMFYSA-N	257.312	2.953	0	50	CFAA	
CN(CCCc1ccccc1)c1cc(C2CC(O)C2)ncn1	222843214	UEAJQRHONNDTSR-UHFFFAOYSA-N	297.402	2.784	0	50	CFAA	
Cc1nc(O)c(Cl)c(-c2ccc(CCC(=O)O)cc2)n1	223843926	HMYGRRMSHQSIQL-UHFFFAOYSA-N	292.722	2.828	0	50	CFAA	
c1ccc([C@H]2c3cccn3CCN2Cc2c[nH]cn2)cc1	179417850	CCXIGGGJABDQFR-KRWDZBQOSA-N	278.359	2.816	0	50	CFAA	
CC1(C)C[C@H](O)CCN(c2ccc(Br)cn2)C1	296141976	XFIWTHBERHBYRS-LLVKDONJSA-N	299.212	2.831	0	50	CFAA	
COc1ccc(-c2ccc(-n3ccnc3)nn2)cc1C	426719908	MCTFPNDSMVEVRA-UHFFFAOYSA-N	266.304	2.646	0	50	CFAA	
CCCC[C@H](C)C(=O)N[C@H](CC(N)=O)c1ccccc1	293943737	HESOVSAIJAXKGA-GXTWGEPZSA-N	276.380	2.546	0	50	CFAA	
COc1cc(C)cc(-c2cnc(N)cc2C)c1OC	96165785	UEGKODRWLMEKKW-UHFFFAOYSA-N	258.321	2.965	0	50	CFAA	
COc1ccc(-c2noc([C@@H](C)Nc3ccncn3)n2)cc1	92065098	UEDVEBYRWNPDKN-SNVBAGLBSA-N	297.318	2.708	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1	238856404	VYOGJLOLTXWSFO-YUTCNCBUSA-N	294.395	2.746	0	50	CFAA	
Cc1ccnc(NCC2(N(C)C)CCCCCC2)n1	95386659	OWRFLAWOGDXQRA-UHFFFAOYSA-N	262.401	2.852	0	50	CFAA	
Cc1ccc(NC(=O)CCN2CCSCC2)cc1F	240825163	QNOOXLWSGZFQKU-UHFFFAOYSA-N	282.384	2.512	0	50	CFAA	
C[C@H]1CCN(Cc2cnc3ccccn23)C[C@H]1n1ccnc1	245592642	KXUQRNXNKQXREX-GOEBONIOSA-N	295.390	2.614	0	50	CFAA	
CC[C@H](NC(=O)c1csc(N)n1)c1nc(C)c(C)s1	299786719	PQGAGCHOFRNRAR-QMMMGPOBSA-N	296.421	2.680	0	50	CFAA	
CC1CCC(N)(CNC(=O)NC2CCCCC2)CC1	725255214	WMADNSBVVUVVIG-UHFFFAOYSA-N	267.417	2.526	0	50	CFAA	
Cc1cc(CN(C)[C@H](C)Cn2nc(C)c(Cl)c2C)no1	584886216	QIXSCXQRYVEMKO-SECBINFHSA-N	296.802	2.970	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H]([C@H](C)N)C1)c1cccc(F)c1	269293416	VFDYUCOHTJIRDZ-BUUHPPLQSA-N	290.382	2.815	0	50	CFAA	
Cc1cccc2c(O)c(C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)cnc12	185613078	ANPUDDDSOIOSEK-OKILXGFUSA-N	296.370	2.977	0	50	CFAA	
O=C(N[C@H]1CC12CCCCC2)N[C@@H]1CCCc2cn[nH]c21	271317122	AJVKOEHZAVAZJL-OLZOCXBDSA-N	288.395	2.809	0	50	CFAA	
CNc1cccnc1CNc1nnccc1C(F)(F)F	1875286839	JDKREBUUUVWXPS-UHFFFAOYSA-N	283.257	2.544	0	50	CFAA	
O=C(c1ccc2nc(C(F)F)[nH]c2c1)N1C[C@H]2CC[C@H]2C1	1875271823	LIOFVMLIPVIXBQ-AOOOYVTPSA-N	291.301	2.983	0	50	CFAA	
O=C(c1ccc2nonc2c1)N1CC[C@@H]2CCCC[C@@H]2C1	1875266376	CNNYURYTXBAPAX-WCQYABFASA-N	285.347	2.875	0	50	CFAA	
O=C(NCc1ccns1)N1CCc2c(F)cccc21	1875307800	KVRHGEVIFLKEDI-UHFFFAOYSA-N	277.324	2.555	0	50	CFAA	
FC(F)(F)c1cnccc1N1CC[C@@H](c2ncccn2)C1	952995042	BFUDXFXYKJWHJJ-SNVBAGLBSA-N	294.280	2.884	0	50	CFAA	
CCNC(=O)c1ccc(Br)cc1Cl	48190778	GOYYSIRRJLCYSN-UHFFFAOYSA-N	262.534	2.852	0	50	CFAA	in-vitro
Cc1cscc1NC(=O)NC[C@@H]1CCc2nccn2C1	276044278	SBTPKUMJFJGUSQ-NSHDSACASA-N	290.392	2.637	0	50	CFAA	
COc1cc(C(=O)N[C@H]2CCCCC[C@H]2CO)ccc1F	170055551	CDNKTKCEZWAICC-JSGCOSHPSA-N	295.354	2.505	0	50	CFAA	
CCc1nn(C)c(CC)c1CNc1cccc(CO)c1	170608721	YSRYFLQANIDXAC-UHFFFAOYSA-N	273.380	2.649	0	50	CFAA	
C[C@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)O)nc1	170957248	SVTMOYSVYPRSRR-NSHDSACASA-N	296.326	2.539	0	50	CFAA	
CC(C)N(C)C(=O)Nc1cccn(Cc2ccccc2)c1=O	225475980	ZINCVQWDMXQYKU-UHFFFAOYSA-N	299.374	2.769	0	50	CFAA	
C/C(=C/c1ccc2c(c1)sc(=O)n2C)c1cnccn1	193145866	AQTXVSUMXWXKLC-YFHOEESVSA-N	283.356	2.951	0	50	CFAA	
CC(C)c1cc(N2CCN(c3ccc(O)cc3)CC2)ncn1	599435289	YRAMUOLDOLTDCQ-UHFFFAOYSA-N	298.390	2.632	0	50	CFAA	
Cc1ccc(NCc2cc(C)nc(N3CCCC3)c2)nn1	663921545	PSLLCLYYJUIKFC-UHFFFAOYSA-N	283.379	2.701	0	50	CFAA	
O=C(c1ccn2ccccc12)N1CCCSCC1	585121704	WRVPLRLPHWKIIR-UHFFFAOYSA-N	260.362	2.518	0	50	CFAA	
CC(C)(C)C1CCC(N2CCC[C@@H](C(N)=O)C2)CC1	757609	VQQKVNXESJNLLB-IYXRBSQSSA-N	266.429	2.789	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CCN2Cc2ccccc2)C1	219765244	QYBYNAPMSILAHE-UHFFFAOYSA-N	288.391	2.882	0	50	CFAA	
O[C@]12CCCC[C@@H]1[C@H](c1ccc(F)c(F)c1)NCC2	4031344	JMEOWFDQSWXKOY-UGFHNGPFSA-N	267.319	2.921	0	50	CFAA	
C[C@@H]1CCCN(C(=O)c2ccc(Cl)c(O)c2)C1	1540366444	YYNNPZMIGSFFKC-SECBINFHSA-N	253.729	2.918	0	50	CFAA	
O=C(O)C[C@@H](Sc1nnc[nH]1)c1ccc(Cl)cc1	5731154	TUAKPXQSGOXVKB-SECBINFHSA-N	283.740	2.766	0	50	CFAA	
CCCc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1	16602441	PLNBQNKPKRZGSR-SWLSCSKDSA-N	261.365	2.936	0	50	CFAA	
Fc1ccc(-n2c(S)nnc2-c2ccncc2)cc1	18203340	KSTJUOHYJGORCK-UHFFFAOYSA-N	272.308	2.757	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccc(C)cc2C)CC1	6726239	XECZKCGNTAHYPU-UHFFFAOYSA-N	275.396	2.863	0	50	CFAA	
COC(=O)c1cccc(OC(=O)c2ccccc2OC)c1	6743555	JSQNNLRJDXDOPP-UHFFFAOYSA-N	286.283	2.701	0	50	CFAA	
Fc1ccc(NC(=S)NCCc2ccccn2)cc1	2816925	GRFXYHJMEXUQOO-UHFFFAOYSA-N	275.352	2.750	0	50	CFAA	
Cc1cc(NC(=O)COc2ccc(F)c(Cl)c2)no1	4749324	AQQRFPIBTXXYEM-UHFFFAOYSA-N	284.674	2.793	0	50	CFAA	
Cc1cc(C)c(-c2nc(C)nn2[C@@H]2CCCC[C@H]2O)cn1	1857668050	XSGOUMYOAVKVIF-HUUCEWRRSA-N	286.379	2.741	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1	19721759	GVHSMUYEAWMYLM-UHFFFAOYSA-N	276.380	2.739	0	50	CFAA	in-vitro
C[C@@H](CCc1ccc(O)cc1)NCc1ccncc1	20140035	RADMTVAQVFSCFL-ZDUSSCGKSA-N	256.349	2.898	0	50	CFAA	
C[C@@H]1CN(C(=O)C2(C(=O)O)CC2)CC[C@@H]1c1ccccc1	154931650	UCMROHZYIYSEMK-OCCSQVGLSA-N	287.359	2.503	0	50	CFAA	
Cc1nc(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)[nH]c1C	901478583	XNENLGVARGCTGJ-AATRIKPKSA-N	286.335	2.809	0	50	CFAA	
Cc1cnc(Nc2ccccc2-n2cccn2)nc1N(C)C	2100539485	KIPTWZPSAYAACQ-UHFFFAOYSA-N	294.362	2.780	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CN1C[C@H](CC(=O)O)C(C)(C)C1	2325788334	YYVLUXWTPILCMJ-LBPRGKRZSA-N	293.411	2.640	0	50	CFAA	
CC(=O)c1cnn(C(=O)c2ccc(Cl)cc2)c1C	2325809674	WFZAHHBCYWPSMG-UHFFFAOYSA-N	262.696	2.736	0	50	CFAA	
Cc1cccc(OCC(=O)NCc2ccccc2)c1	97584	JLOZXVQJNBSKPI-UHFFFAOYSA-N	255.317	2.690	0	50	CFAA	
c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1	131360	AMRPAMSVFKIGHT-UHFFFAOYSA-N	279.347	2.806	0	50	CFAA	
O=C(OCc1ccccc1)n1nnc2ccccc21	156776	OEFZXDSNQGIDHW-UHFFFAOYSA-N	253.261	2.616	0	50	CFAA	
O=C(COc1ccccc1)N1CCc2ccccc2C1	449284	AFDSUMYGVPXLGS-UHFFFAOYSA-N	267.328	2.650	0	50	CFAA	
COc1ccc(NC(=O)c2cc(C3CC3)on2)cc1	2497982	ANISKGVZHLYXHC-UHFFFAOYSA-N	258.277	2.813	0	50	CFAA	
CCCCOCCCNC(=O)Cc1ccccc1OC	2743603	DXMUTYIHKLYSIH-UHFFFAOYSA-N	279.380	2.561	0	50	CFAA	
CCCCC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O	2839250	NSDQBEBMMGYYSM-NWDGAFQWSA-N	270.373	2.652	0	50	CFAA	biogenic
O=C(CC(=O)c1ccccc1)NCc1ccccc1	3204265	HWUDXFZGCPDXFR-UHFFFAOYSA-N	253.301	2.576	0	50	CFAA	
CCc1oc(C(=O)N2CC=CC2)cc1CN(CC)CC	55413446	UWKMFZZTFNXRCJ-UHFFFAOYSA-N	276.380	2.696	0	50	CFAA	
CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1	8265361	NVCYWRCFRLDROE-KGLIPLIRSA-N	288.391	2.571	0	50	CFAA	
Cn1c(Nc2ccccc2)nc(=O)c2ccccc21	9060769	UOFHDGBGOCSOHX-UHFFFAOYSA-N	251.289	2.677	0	50	CFAA	
Cn1cccc1C(=O)CN1CC[C@H]2CCCC[C@H]2C1	248131443	NFNNGSVLJPULFU-KGLIPLIRSA-N	260.381	2.720	0	50	CFAA	
O=C(CCc1ccco1)N1CCC[C@@H](CN2CCCC2)C1	20149272	BQKXKLVZWXVQCD-HNNXBMFYSA-N	290.407	2.547	0	50	CFAA	
c1ccc(N2CCN(C3Cc4ccccc4C3)CC2)cc1	23283431	KLJQHNMSPBDNPG-UHFFFAOYSA-N	278.399	2.976	0	50	CFAA	
COCCN1CCC(c2[nH]cnc2-c2ccccc2)CC1	65369730	XDIGKQRIPWANOF-UHFFFAOYSA-N	285.391	2.903	0	50	CFAA	
COC[C@@H](NC(=O)N1c2ccccc2C[C@H]1C)C1CC1	119998164	SAVXOFVJISKUTB-BXUZGUMPSA-N	274.364	2.572	0	50	CFAA	
C[C@H](CN)N(C)C(=O)[C@H]1C[C@H]1c1cccc2ccccc12	252586271	OPKQTCSVNAYIHM-DQYPLSBCSA-N	282.387	2.749	0	50	CFAA	
Cc1nc(CCNC(=O)N2CCCCCC2)sc1C	120757754	PGEMNFOKXLASHK-UHFFFAOYSA-N	281.425	2.888	0	50	CFAA	
COCC1(C(=O)N[C@H](c2cc(C)ccn2)C2CC2)CCC1	65371634	GNKPCEGVKSETKZ-HNNXBMFYSA-N	288.391	2.774	0	50	CFAA	
CCc1ccc(NC(N)=S)c(Br)c1	67800150	POXOKPZMLZXMEW-UHFFFAOYSA-N	259.172	2.667	0	50	CFAA	
Cn1cnnc1SCC(=O)c1ccc2ccccc2c1	2785816	LMFDVASXAHQBDL-UHFFFAOYSA-N	283.356	2.943	0	50	CFAA	
CCn1ccc(-c2nc3c4c(C)c(C)sc4ncn3n2)n1	2808219	HXSCPOOLXIDVRM-UHFFFAOYSA-N	298.375	2.839	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)c2ccc(Cl)cn2)on1	71759720	PKKMASCKHGREEV-UHFFFAOYSA-N	293.754	2.852	0	50	CFAA	
Cc1ccsc1-c1noc([C@@H]2CCC(O)=NC2)n1	329522025	PEPVCZHYBRGWSP-MRVPVSSYSA-N	263.322	2.940	0	50	CFAA	
CCOC(=O)c1sc2ccc(OC)cc2c1N	217891752	UQZIQYCFDPABDF-UHFFFAOYSA-N	251.307	2.669	0	50	CFAA	
CCN1CCC[C@H](CN2CCc3[nH]nc(C(C)C)c3C2)C1	215564445	PGKFBXWBVZKJJJ-AWEZNQCLSA-N	290.455	2.623	0	50	CFAA	
CC(C)(C)OC(=O)NS(=O)(=O)C1(c2ccccc2)CC1	214470909	VQCWWANLAQFZOJ-UHFFFAOYSA-N	297.376	2.530	0	50	CFAA	
OC[C@H]1COCCN(Cc2ccc(-c3ccccc3)cc2)C1	72475281	DJQJQZCNWVUUJD-KRWDZBQOSA-N	297.398	2.794	0	50	CFAA	
CC(C)c1ccsc1C(=O)N1CCO[C@H](CF)C1	335217596	XOLNRJMTKLKVKU-SNVBAGLBSA-N	271.357	2.682	0	50	CFAA	
Cc1nc2nccc(-c3ccc(Br)cc3)n2n1	39404039	IXJHFSQKRNGYTN-UHFFFAOYSA-N	289.136	2.862	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(CCc2ccccc2)C1	72156511	MUADVOQSKDXVBF-OAHLLOKOSA-N	258.409	2.788	0	50	CFAA	
CCc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1	136309054	SODOADSCSMKAGQ-NZBPQXDJSA-N	287.359	2.934	0	50	CFAA	
C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)C(=O)O	132932195	CHLURAFJPKLJJN-RQJHMYQMSA-N	290.146	2.832	0	50	CFAA	
CSCCN(C)C(=O)Nc1cccc(N(C)C)c1	96152865	JLTKMYNTCFUYNE-UHFFFAOYSA-N	267.398	2.579	0	50	CFAA	
CCc1ccc(C(C)(C)C(=O)N[C@H]2CC[C@@H](CO)C2)cc1	295553518	UFIZXPKZRPEFPD-ZBFHGGJFSA-N	289.419	2.804	0	50	CFAA	
Cn1cc(-c2cccc(-c3ccnn3C)c2)cc1C(=O)O	534645401	NOJWGKYRSQSLQM-UHFFFAOYSA-N	281.315	2.791	0	50	CFAA	
C[C@H]1CN(C(=O)c2cccn(C3CC3)c2=O)c2ccccc21	864886760	CMWKAWZDJKGMMM-LBPRGKRZSA-N	294.354	2.947	0	50	CFAA	
COc1c(Cl)cc(Br)cc1/C=C/C(N)=O	675009397	GXIVZHOWUDJDRW-NSCUHMNNSA-N	290.544	2.610	0	50	CFAA	
CCCn1nccc1NC(=O)Nc1ccc(Cl)nc1	1875321257	AHPACUSCXVAERF-UHFFFAOYSA-N	279.731	2.986	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@]23CCCC[C@@H]2C3)cc1	1875268977	CURFMQSROMEKHJ-SJLPKXTDSA-N	286.419	2.945	0	50	CFAA	
Cc1cc([C@H]2CCCN(Cc3cnn(C)c3C3CC3)C2)n[nH]1	894268522	LNONAQLILUVTBB-AWEZNQCLSA-N	299.422	2.709	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1NC(=O)N(C)[C@@]3(CCSC[C@@H]13)O2	1776004747	WHUWSYRUCDSUEV-LNSITVRQSA-N	290.388	2.533	0	50	CFAA	
CN(C(=O)NC[C@@H]1C[C@@]12CCc1ccccc12)C1CC1	170030422	CJTYHTGAMITPAG-GUYCJALGSA-N	270.376	2.694	0	50	CFAA	
COc1ccc([C@@H](N[C@@H]2C=C[C@H](CO)C2)C2CC2)cc1	170594021	AAFKQMRJCGKXPF-MJEQTWJJSA-N	273.376	2.673	0	50	CFAA	
O=C(Nc1ccc(C2CC2)c(F)c1)N[C@@H]1C=C[C@H](CO)C1	170612066	RNTLRFYYNKZFNQ-CMPLNLGQSA-N	290.338	2.762	0	50	CFAA	
Cc1occc1[S@@](=O)CC(=O)N[C@H](C)c1ccccc1	189653853	ISXGSHOUHMQYJP-GIPWTMENSA-N	291.372	2.573	0	50	CFAA	
O=C([C@@H]1CCOC1)N1CC[C@H](C(F)(F)F)C2(CCC2)C1	225766035	NMQROWKLQRZEOS-MNOVXSKESA-N	291.313	2.604	0	50	CFAA	
c1cn2c(n1)C[C@@H](c1nc(C3CCCC3)no1)CC2	193166530	YGYTXEYOVFREAQ-NSHDSACASA-N	258.325	2.654	0	50	CFAA	
CN1CCN(CCSc2cccc(Cl)c2)CC1	659831429	GWVORFHKSMNSBE-UHFFFAOYSA-N	270.829	2.680	0	50	CFAA	
Cc1nccc(N[C@H](CCn2cncn2)c2ccccc2)n1	1529134344	XXBVPZSMZKNWOH-OAHLLOKOSA-N	294.362	2.620	0	50	CFAA	
CO[C@H](C)c1nnc(NC(=O)c2cccn2C2CC2)s1	1529195885	PGJZQJFKROJCLL-MRVPVSSYSA-N	292.364	2.634	0	50	CFAA	
CCSc1nc(NC(C)C)nc(NC(C)C)n1	2038056	NPWMZOGDXOFZIN-UHFFFAOYSA-N	255.391	2.624	0	50	CFAA	in-vitro
O=C(c1cnsn1)N1CCC[C@@H]1c1ccccc1	129161960	GHDLQLVYMCGHLP-GFCCVEGCSA-N	259.334	2.515	0	50	CFAA	
CC[C@@H](Nc1ncc(F)c(OC)n1)c1ccncc1	1704307445	ZPIXCVOKXFVXRY-LLVKDONJSA-N	262.288	2.583	0	50	CFAA	
Cc1ccc(C)c(CC(=O)NCc2c(C)n[nH]c2C)c1	216233706	CTZYSGXCPMLUEE-UHFFFAOYSA-N	271.364	2.502	0	50	CFAA	
CC(C)CNC(=O)c1ccc2c(Cl)ncnc2c1	35287500	RDSAAJUNFLUVRV-UHFFFAOYSA-N	263.728	2.669	0	50	CFAA	in-vitro
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)cc1	12978430	POIOYTQSBQNGLP-UHFFFAOYSA-N	292.335	2.646	0	50	CFAA	
CC(C)=CCC[C@@H](C)CN1CCc2nncn2CC1	11870996	KLIMHZJCOYNFPG-CQSZACIVSA-N	262.401	2.519	0	50	CFAA	
O=C(O)c1cn(-c2ccc(Cl)cc2Cl)cn1	12404852	HEOGXSHAGQEVPO-UHFFFAOYSA-N	257.076	2.877	0	50	CFAA	
CSc1ccc(/C=C2\SC(=N)NC2=O)cc1	12563833	ZXKBBFNUDYWPMX-TWGQIWQCSA-N	250.348	2.547	0	50	CFAA	
CCOC(=O)CC[Si](C)(C)CCC(=O)OCC	169814511	QNSNTSOWIAHJGI-UHFFFAOYSA-N	260.406	2.601	0	50	CFAA	
COCCCNC(=S)NCCCCc1ccccc1	2779618	JURHYMVSBNTHDA-UHFFFAOYSA-N	280.437	2.510	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1F	6700193	KTDBEUFOTODNKP-UHFFFAOYSA-N	288.278	2.876	0	50	CFAA	
CN1CCC[C@H](n2ccnc2-c2cnc(C(C)(C)C)nc2)C1	1857700989	JTFABQTWYVIYPA-AWEZNQCLSA-N	299.422	2.904	0	50	CFAA	
OCCNc1ncnc2scc(-c3ccccc3)c12	1832134	FXTYTYHRPAHYAQ-UHFFFAOYSA-N	271.345	2.763	0	50	CFAA	
O=C(NC1(C(=O)O)CCC1)c1cc(Cl)sc1Cl	225475026	KGRSQTMYPMXOGR-UHFFFAOYSA-N	294.159	2.792	0	50	CFAA	
C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@@H]1CCCO1	229641841	LYGWZXREIIWPAL-VDERGJSUSA-N	289.375	2.543	0	50	CFAA	
Fc1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1Cl	1241232215	PCRSTNBVIYFLGW-UHFFFAOYSA-N	275.674	2.721	0	50	CFAA	
CN(Cc1cccc(O)n1)C(=O)Nc1cccc(C2CC2)n1	931552086	FEDLTRRARWFAHL-UHFFFAOYSA-N	298.346	2.724	0	50	CFAA	
CCC1(O)CCN(c2ccnc(C(F)F)c2)CC1	1775989491	BPXLWEXKMGDZHH-UHFFFAOYSA-N	256.296	2.761	0	50	CFAA	
c1ccc(CCN2CCC[C@H]2c2cccnc2)nc1	411415310	JMWYAQPJMIDVDP-INIZCTEOSA-N	253.349	2.856	0	50	CFAA	
CCOCC(=O)Nc1cccnc1Oc1ccc(F)cc1	2100482613	LULDNXNPGZLRRL-UHFFFAOYSA-N	290.294	2.988	0	50	CFAA	
CC1CC(C(=O)N(Cc2cccc(F)c2)[C@H](C)C(=O)O)C1	2325805398	FVHQKZGZAYUTBB-QWKFWESOSA-N	293.338	2.674	0	50	CFAA	
CNC(=O)c1cnc(/C=C/c2ccnn2C2CCC2)s1	899353180	VJLIWMUPMKNOFQ-AATRIKPKSA-N	288.376	2.595	0	50	CFAA	
Cc1c(C(=O)Nc2ccccc2)sc(N)c1C(=N)O	164204	HUXCUBHSRXMRRQ-UHFFFAOYSA-N	275.333	2.774	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(Cl)c1	448772	XKHZVWGSGZGLOH-NEPJUHHUSA-N	279.723	2.946	0	50	CFAA	
c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1	618412	PJVFZNGGGHCROQ-UHFFFAOYSA-N	295.342	2.936	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12	2560052	JEFQUFUAEKORKL-LBPRGKRZSA-N	290.363	2.596	0	50	CFAA	
Cc1ccccc1OCCCCCCNCCO	2899280	BQSOACKEGPHPNH-UHFFFAOYSA-N	251.370	2.516	0	50	CFAA	
Cc1cc2c(SCc3cc(O)n[nH]3)ncnc2s1	4386194	DMTGZLGJWLFNHO-UHFFFAOYSA-N	278.362	2.721	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	6730648	JWROTKAEAMMUNM-NEPJUHHUSA-N	279.311	2.964	0	50	CFAA	
Cc1c(C(=O)Nc2ccccc2)sc2nc[nH]c(=O)c12	8829071	DYQDEFDGNZGSGE-UHFFFAOYSA-N	285.328	2.545	0	50	CFAA	
CSc1ccc(CN(C(=O)[C@H]2CCCN2)C2CC2)cc1	55383175	QOKOBSJGDIBLPZ-OAHLLOKOSA-N	290.432	2.652	0	50	CFAA	
CCOC(=O)C(=O)CC(=O)c1ccc(OC)c(C(C)C)c1	105362561	MNBUSAFBTSRRKB-UHFFFAOYSA-N	292.331	2.524	0	50	CFAA	
CCOC(=O)Cc1cccc(NC(=O)OC(C)(C)C)n1	66055317	HPIXLJAEIGXSSE-UHFFFAOYSA-N	280.324	2.534	0	50	CFAA	
CCCc1ccc(OCCCN2CCOCC2)c(OC)c1	20653405	WYWUYGXDEBZAJW-UHFFFAOYSA-N	293.407	2.749	0	50	CFAA	
CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccncc2)c1	20116593	WRVSOVQWGXDYQI-UHFFFAOYSA-N	297.358	2.862	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1NCC(=O)O)c1ccccc1	65408573	DACKLRIMDOAILR-GFCCVEGCSA-N	298.342	2.674	0	50	CFAA	
COc1ccccc1CN[C@@H](C)Cn1nc(C)cc1C	69748989	MZCIFHXBHFPPOO-ZDUSSCGKSA-N	273.380	2.687	0	50	CFAA	
C[C@H](Nc1nc(N(C)C)nc2c1CCCC2)c1cccnc1	65497544	REBLHVWKFXGPDH-LBPRGKRZSA-N	297.406	2.990	0	50	CFAA	
Fc1ccc(Cn2cc(Br)cn2)cc1	38074754	OICABOXLEDFKBB-UHFFFAOYSA-N	255.090	2.833	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2ccccc2C=O)c1	857751779	YPOXZYGCCFXDAV-UHFFFAOYSA-N	253.301	2.868	0	50	CFAA	
CC(=O)N1CCC(CNc2ccnc3ccsc23)CC1	174729894	MDFISWYQRNDUKK-UHFFFAOYSA-N	289.404	2.967	0	50	CFAA	
Cc1cncc(N2C[C@H](c3ccccc3)[C@@H]3COCC[C@H]32)n1	328592824	FGNGUJFAKHPMTA-IXDOHACOSA-N	295.386	2.794	0	50	CFAA	
Cc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1-c1ccccc1	32603607	HDVVSFFIWJDRDM-UHFFFAOYSA-N	278.311	2.706	0	50	CFAA	
CC(C)c1noc(CN2CC3(CCC3)[C@H]2[C@H]2CCCO2)n1	368233282	XENVQHGRRUYLCX-TZMCWYRMSA-N	291.395	2.727	0	50	CFAA	
O=C(O)c1ccc(C[C@H]2CCN(Cc3ccncc3)C2)cc1	72408051	RCTMFOJRZNYAHQ-MRXNPFEDSA-N	296.370	2.844	0	50	CFAA	
Cc1c(F)cccc1C(=O)N1CCCC[C@@H]1CCC(=O)O	263184333	KNYOLSWCAZNSBG-GFCCVEGCSA-N	293.338	2.994	0	50	CFAA	
CCc1csc(N2CCC[C@](CO)(C(C)C)C2)n1	338808025	HZCXOAIXZCUIDE-AWEZNQCLSA-N	268.426	2.940	0	50	CFAA	
c1ccc(CCN2CCC([C@H]3CCNC3)CC2)cc1	71776406	PWIGMDODIDRUBJ-KRWDZBQOSA-N	258.409	2.551	0	50	CFAA	
O=C(Cn1ncc2ccccc2c1=O)c1ccc(Cl)cc1	48032675	RRMUTFQDMCLKEQ-UHFFFAOYSA-N	298.729	2.933	0	50	CFAA	
CC1(C2CC2)CCN(C(=O)[C@@H]2CCCOCC2)CC1	336508092	KVULEHKZRHPMHD-CYBMUJFWSA-N	265.397	2.842	0	50	CFAA	
CC[C@H](C)[C@@H](C)N(C(=O)NC[C@H]1CCCO1)C1CC1	245411933	ZCQLIDXPKFZTNS-OUCADQQQSA-N	268.401	2.774	0	50	CFAA	
O=C(O)[C@H]1CCCN(c2nc(-c3ccccc3)ns2)C1	263412275	MTKDQRFVFFOGOU-NSHDSACASA-N	289.360	2.506	0	50	CFAA	
Cn1ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)n1	426535126	JURCOUQORHRAFF-AWEZNQCLSA-N	283.375	2.686	0	50	CFAA	
CC(C)N(Cc1nnc(-c2ccccc2)o1)[C@H]1CCOC1	291932137	SWOWVRHTHQRHCR-AWEZNQCLSA-N	287.363	2.736	0	50	CFAA	
OCCCNc1nc(NCc2ccco2)nc2ccccc12	41150526	QSLOPMBOBKFDPD-UHFFFAOYSA-N	298.346	2.629	0	50	CFAA	
Cc1nnc(CN(C)C(=O)Nc2cccc(C)c2C)o1	95505001	PMUDGDOQEJFVCN-UHFFFAOYSA-N	274.324	2.659	0	50	CFAA	
O=[N+]1C(c2ccc3c(c2)OCO3)=CN(O)[C@H]2CCCC[C@@H]21	334158885	JRPNCWOLLUULFP-RYUDHWBXSA-N	289.311	2.509	0	50	CFAA	
O=C(O)[C@@H]1CN(C/C=C/c2ccc(F)cc2)C[C@H]1C1CC1	92062225	DXYKKQNGEJJSTJ-WJGOZPTBSA-N	289.350	2.882	0	50	CFAA	
CC1(C)CN(C(=O)c2ccc(Cl)cc2O)CC[C@]1(C)O	91808626	FPYBLMYMVNCEDR-HNNXBMFYSA-N	297.782	2.669	0	50	CFAA	
Cc1cc2ccccc2n1CCN(C)C[C@@H]1CCCN1C	244840340	ULGZHJCFCJJDAO-KRWDZBQOSA-N	285.435	2.976	0	50	CFAA	
CCc1ccc(C(=O)N2CCC[C@H](CC(=O)O)CC2)cc1	299739781	AWCOMYXZGYDPFE-AWEZNQCLSA-N	289.375	2.966	0	50	CFAA	
COCCN1C[C@H](Cc2ccc(C)c(Cl)c2)CC1=O	299795223	LRXKQHJZDVJDFP-CYBMUJFWSA-N	281.783	2.686	0	50	CFAA	
Cc1cccc(NC(=O)N2CC[C@H]2C(F)(F)F)n1	606444430	BJAFNFNCFVKEQP-QMMMGPOBSA-N	259.231	2.559	0	50	CFAA	
C[C@H](C1CCN(CC2(C)CCOCC2)CC1)N1CCCC1	821745996	DZIUFTFLHGNWLT-MRXNPFEDSA-N	294.483	2.999	0	50	CFAA	
O=C(N[C@@H](c1cccs1)C1CCCCC1)N1CC(O)C1	584900494	DPLIXHMWGOHDFA-CQSZACIVSA-N	294.420	2.756	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N[C@H]1c2ccccc2CC[C@H]1n1ccnc1	685939500	RUSYQOZVLIOZJT-ZFVVBOAOSA-N	295.386	2.884	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)N1CCC[C@@H](c2cn[nH]c2)C1	685939704	ATHRBJFQGOQQTG-HZSPNIEDSA-N	290.411	2.972	0	50	CFAA	
C=CC(=O)N(C[C@H]1CC(C)=NO1)C[C@@H]1C[C@H]1c1ccccc1	1875381904	KVJMYFMPQFGNKS-BBWFWOEESA-N	298.386	2.970	0	50	CFAA	
CCc1cccc(NC(=O)CCC(=O)N2CC[C@@H]2C)c1	952870050	QVOIAPBBOSJPAQ-LBPRGKRZSA-N	274.364	2.589	0	50	CFAA	
CNC(=O)c1cccnc1NCc1cnc2ccccc2c1	1156175494	ZOQUIGIWDAAWCA-UHFFFAOYSA-N	292.342	2.602	0	50	CFAA	
O=C(O)C1(c2ccc(Br)cc2F)CC1	75934277	UPADMCJEKQAEKT-UHFFFAOYSA-N	259.074	2.704	0	50	CFAA	in-vitro
Cc1ccnc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)C)c1	273086140	FJIFYGGILMWODA-TZMCWYRMSA-N	277.368	2.573	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC2(CC[C@H](C(=O)O)C2)CC1	91303404	XOUMCYVKNAETFA-NSHDSACASA-N	283.368	2.888	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@H](N)C2)C1	95876165	VFQDVULOICIHJT-FZMZJTMJSA-N	254.374	2.515	0	50	CFAA	in-vitro
CCc1cc(NC(=O)Nc2ccc(O)c(C)c2)n(C)n1	170604266	XYBWRADPEVTYPH-UHFFFAOYSA-N	274.324	2.641	0	50	CFAA	
CC[C@H]1c2ccsc2CCN1CCC(=O)N(C)C	170607730	RJWPONFYQFTBAG-LBPRGKRZSA-N	266.410	2.536	0	50	CFAA	
C[C@H](c1ccccc1)N1CCO[C@@]2(CCO[C@@H]2C)C1	280348900	IEGMFNHXAZMZLV-FMKPAKJESA-N	261.365	2.627	0	50	CFAA	
Cc1cccc(CN2CC(O)(c3ccc(F)cc3)C2)c1	225409919	ZJDQBLBXGCDEGJ-UHFFFAOYSA-N	271.335	2.838	0	50	CFAA	
CSc1ccc(CNC(=O)Cc2ccncc2C)cc1	191051027	QRDHKWBNGJTOSZ-UHFFFAOYSA-N	286.400	2.971	0	50	CFAA	
CN1CCC(NC(=O)c2ccc(C(F)F)cc2F)CC1	654405604	VCNDLWPEYDWBQU-UHFFFAOYSA-N	286.297	2.587	0	50	CFAA	
C/C(=C\C1CCC(C)CC1)C(=O)NC(C)(C)CC(N)=O	585089490	RCLDLZVKDOJBFY-FMIVXFBMSA-N	280.412	2.529	0	50	CFAA	
CO[C@H](C)c1nnc(NC(=O)c2ccncc2Cl)s1	1506401120	IAEJULQAOGGKCI-ZCFIWIBFSA-N	298.755	2.546	0	50	CFAA	
c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1	383112	UZDPFXPTSKSULQ-UHFFFAOYSA-N	293.355	2.839	0	50	CFAA	
COc1cccc(-c2cc(C(=O)Nc3cc(C)on3)no2)c1	423702	QJBHGPNSICGIEU-UHFFFAOYSA-N	299.286	2.899	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C	807556	PQIAKGWKDUHWHP-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
CN(Cc1ccncc1Cl)Cc1n[nH]c2c1CCC2	215233621	GIEGEFSRCSXHSP-UHFFFAOYSA-N	276.771	2.579	0	50	CFAA	
Cc1cc(O)nc(NC[C@H](C)Oc2ccccc2C)n1	1615057585	UDJATOBPFCHWOF-LBPRGKRZSA-N	273.336	2.678	0	50	CFAA	
O=C(Nc1nc2ccccc2[nH]1)c1ccc(C2CC2)nc1O	1628809688	BWJNAALYOZSCGP-UHFFFAOYSA-N	294.314	2.793	0	50	CFAA	
COc1ccc(-c2noc(-c3ccccc3C(N)=O)n2)cc1	2226051	FKOBTICQFBBSIP-UHFFFAOYSA-N	295.298	2.511	0	50	CFAA	
Cc1ccc(C)c(Cc2cnc(N3CCOCC3)nc2)c1	1772709503	HVSCXNJEFXAUKD-UHFFFAOYSA-N	283.375	2.521	0	50	CFAA	
CN1CC[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1	12436509	TVRFABREAYQAQA-MJGOQNOKSA-N	295.382	2.709	0	50	CFAA	
C[C@H](CC(=O)NCc1ccccn1)c1ccccc1	1457047	WLLCBKGODNIVCD-CYBMUJFWSA-N	254.333	2.892	0	50	CFAA	
Cc1ccc(-c2nnc(COC(=O)c3ccco3)o2)cc1	6703406	JSJHTLQINCPHCN-UHFFFAOYSA-N	284.271	2.995	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)CCC=Cc1ccccc1	1857532051	TZVYWYVGSNXTFU-OAHLLOKOSA-N	287.359	2.946	0	50	CFAA	
CC(C)(C)c1nc(C(=O)Nc2nncs2)cs1	263644050	DMVWTUZHXDXVTM-UHFFFAOYSA-N	268.367	2.544	0	50	CFAA	
COc1ccc(-c2nc3cc(C)ccn3c2N)cc1OC	35959193	OEIBJOJPQSGRJU-UHFFFAOYSA-N	283.331	2.909	0	50	CFAA	
c1cn(-c2ccc(-c3noc(C4CC4)n3)cc2)cn1	1247376092	OCODTUSCZNXFTA-UHFFFAOYSA-N	252.277	2.800	0	50	CFAA	
CN(Cc1cc(O)ccc1Cl)[C@@H]1CC(C)(C)OC1=O	859314138	OXGBADAKTYBKFP-GFCCVEGCSA-N	283.755	2.572	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C	4858556	WRWIIUJJPCTYKY-UHFFFAOYSA-N	283.393	2.568	0	50	CFAA	
CC[C@H](C)[C@@H](CO)N[C@@H](C)Cc1ccc(F)cc1	32529836	XMWITFRDNMQRIN-SLEUVZQESA-N	253.361	2.753	0	50	CFAA	
C[C@H]1C[C@H](C(=O)O)CN(c2cc(C(F)(F)F)ccn2)C1	263278106	WYSSNAYKWPQJHA-IUCAKERBSA-N	288.269	2.647	0	50	CFAA	
CCCc1cc(CN[C@@H]2CCN(Cc3ccccc3)C2)on1	67790055	UCMPFPDNTBGITH-QGZVFWFLSA-N	299.418	2.991	0	50	CFAA	
COC(=O)Nc1cccc(N[C@@H]2C[C@H](C)O[C@@H]2C)c1	384705933	FOMCFIOZQOFDMA-OPQQBVKSSA-N	264.325	2.843	0	50	CFAA	
Cn1nccc1-c1cccc(-c2nc(C3CC3)n(C)n2)c1	2100545366	QZFCSBBOPHUJED-UHFFFAOYSA-N	279.347	2.760	0	50	CFAA	
COc1nsc(OC)c1-c1ccc(N2CCCC2)nc1	2325762712	OXXMIQZLLQGRTH-UHFFFAOYSA-N	291.376	2.823	0	50	CFAA	
CC(F)(F)c1cc(NC(=O)c2n[nH]c3ccccc23)on1	2325900793	JKFDUNLUJLISQV-UHFFFAOYSA-N	292.245	2.915	0	50	CFAA	
COc1ccc(C(=O)n2cnc3ccccc32)cc1	101604	KRIWMLYYGXHCKE-UHFFFAOYSA-N	252.273	2.733	0	50	CFAA	
CCOc1ccc(C(=O)NCC(=O)c2ccccc2)cc1	146798	DPWNIVZDUBTIQB-UHFFFAOYSA-N	283.327	2.698	0	50	CFAA	
COc1cc(OC)cc(C(=O)N2CCc3ccccc3C2)c1	265819	OAQHYGNOOKCQHS-UHFFFAOYSA-N	297.354	2.902	0	50	CFAA	
O=C1C[C@H](Nc2ccc(F)cc2)C(=O)N1Cc1ccccc1	313217	GZPWHNNGZRRZSH-HNNXBMFYSA-N	298.317	2.565	0	50	CFAA	
COc1ccc(C=O)cc1OC(=O)Cc1ccccc1	316853	DNRVRZYNESUTSJ-UHFFFAOYSA-N	270.284	2.656	0	50	CFAA	
CCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1	468514	QKMNYSGIGDWYOG-UHFFFAOYSA-N	292.722	2.935	0	50	CFAA	
CCCCNC(=O)Oc1c(OC)cccc1OC	2165454	DZDAARCVJOHXEM-UHFFFAOYSA-N	253.298	2.592	0	50	CFAA	
O=C(NCCCc1nc2ccccc2[nH]1)c1ccccc1	2721564	ABEAINJHEJHAQY-UHFFFAOYSA-N	279.343	2.926	0	50	CFAA	
CCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21	4911859	AENBPDGHFUPHDU-UHFFFAOYSA-N	293.370	2.915	0	50	CFAA	
CCCc1cc(=O)n2nc(C)c(-c3ccccc3OC)c2[nH]1	8994393	SDGGYTUPBWOLOE-UHFFFAOYSA-N	297.358	2.959	0	50	CFAA	
C[C@H](NCc1cc(Cl)ccc1F)[C@@H]1CCOC1	119360223	DLYBYTQGHDPIOD-VHSXEESVSA-N	257.736	2.994	0	50	CFAA	
COCCN(C)C(=O)c1cc(C)nc2cc(C)ccc12	55074001	AQSOXHRRHFCLDR-UHFFFAOYSA-N	272.348	2.570	0	50	CFAA	
Cc1nn(C)cc1NC(=O)Cc1c(F)cccc1Cl	172755941	AWZQYRVMCAMQHC-UHFFFAOYSA-N	281.718	2.702	0	50	CFAA	
CCCn1nnc(NC(=O)C2(c3ccccc3)CCCC2)n1	9420586	BRGRBEDPPMCJRN-UHFFFAOYSA-N	299.378	2.534	0	50	CFAA	
CCC[C@H](C)CN1CCC(Cn2cc(COC)nn2)CC1	55283809	OUUUUYXSZCCELX-AWEZNQCLSA-N	294.443	2.573	0	50	CFAA	
CC(C)(c1ccccc1)c1ccc(OCCNCCN)cc1	20118551	CGEIVLAZACIRNA-UHFFFAOYSA-N	298.430	2.940	0	50	CFAA	
O=C(c1ccccn1)[C@@H]1CCCN(Cc2cccnc2)C1	216542392	MCYUPYGTGVOLLU-OAHLLOKOSA-N	281.359	2.572	0	50	CFAA	
CCOc1cccnc1C(=O)NCc1sccc1C	360907004	SMOAAZZYQKYEMF-UHFFFAOYSA-N	276.361	2.780	0	50	CFAA	
C[C@@H](C[C@@H](O)c1ccc(F)cc1)Nc1cnccn1	154115785	WXPYBZINUVBFIN-GXFFZTMASA-N	261.300	2.540	0	50	CFAA	
CCc1nc(CN(C)CCOc2cccc(Cl)c2)n[nH]1	185143241	XFBDRBLJAZMUQV-UHFFFAOYSA-N	294.786	2.531	0	50	CFAA	
Ic1ccc2cccnc2c1	71255619	RIYITFZDKHVMRQ-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	
NC(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21	32497986	XZUFKAGCSHWYNY-UHFFFAOYSA-N	285.734	2.842	0	50	CFAA	
C[C@@H](C(=O)O)N1CCC[C@]2(CCCc3ccccc32)C1	262658885	NEAPOWDLFSOHJQ-SUMWQHHRSA-N	273.376	2.830	0	50	CFAA	
O=C1CCC(C(=O)O)(c2ccc(Br)cc2)CC1	35630113	HLQYZWCMJDKGRW-UHFFFAOYSA-N	297.148	2.915	0	50	CFAA	
FC(F)n1c(SCC2OCCO2)nc2ccccc21	133402576	VHMZXVRICQJPJY-UHFFFAOYSA-N	286.303	2.896	0	50	CFAA	
CCc1nc(SCC(=O)O)c2cc(CC)sc2n1	41090327	QGCDUEDUEUGKIC-UHFFFAOYSA-N	282.390	2.993	0	50	CFAA	
CC(C)c1nnc(N[C@@H]2COCC[C@@H]2OCC2CC2)s1	220028908	XXSSGVZWWPIHII-NEPJUHHUSA-N	297.424	2.658	0	50	CFAA	
CO[C@@H](C)CN(C)CCC(=O)c1ccc(Cl)cc1	380663507	BGIQUSGIIJYBBF-NSHDSACASA-N	269.772	2.880	0	50	CFAA	
O=C1C[C@H](Cc2ccccn2)CN1c1ccccc1	222555186	HLVIEIHCWDDQES-ZDUSSCGKSA-N	252.317	2.677	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)c2cn3ccccc3n2)CC12CCC2	292321860	KGHNDNFVFHNTOD-HNNXBMFYSA-N	283.375	2.985	0	50	CFAA	
CCN1CCC(CC(=O)N(C)[C@@H](C)c2cncs2)CC1	95522098	KKFPOHNWDRCLHH-LBPRGKRZSA-N	295.452	2.785	0	50	CFAA	
O=C1OCCN1Cc1ccc(C(F)(F)F)cc1F	95522869	CYFYATBPECDBLY-UHFFFAOYSA-N	263.190	2.797	0	50	CFAA	
COc1ncccc1Cn1sc2ccccc2c1=O	95385565	URXGFVVUKXCXIY-UHFFFAOYSA-N	272.329	2.515	0	50	CFAA	
Fc1ccc(CCCc2nc([C@@H]3CCOC3)no2)cc1	96136443	IYKLMASQMYYMHT-GFCCVEGCSA-N	276.311	2.888	0	50	CFAA	
CC[C@@H](CSC)NC(=O)N1C[C@H]2CCC[C@H]2C1	181452720	AJTCPXYEZRAPKY-TUAOUCFPSA-N	256.415	2.570	0	50	CFAA	
O=C1CC[C@@H](NC2(c3ccc(Cl)cc3)CC2)CCN1	534676878	IRAQFMLLBLQJLX-CYBMUJFWSA-N	278.783	2.587	0	50	CFAA	
Cc1cc(N2CCC[C@@H](CNC(=O)c3ccco3)C2)ccn1	370294668	RDCPAHMUDLUNHB-AWEZNQCLSA-N	299.374	2.629	0	50	CFAA	
c1ccc(-c2noc(NCCc3noc(C4CC4)n3)n2)cc1	829070318	PBDRLWWVXMYHGA-UHFFFAOYSA-N	297.318	2.652	0	50	CFAA	
CC[C@@H](c1ccccn1)n1cnc2c(OC)cccc2c1=O	584894803	DTLWGQIUFUHTOJ-AWEZNQCLSA-N	295.342	2.800	0	50	CFAA	
Cc1ccc2c(c1)OCCC[C@@H]2NCc1nonc1C	872135906	JDJZKNJIGCBSSN-ZDUSSCGKSA-N	273.336	2.690	0	50	CFAA	
CC1(C)[C@H](NC(=O)N2CC(C)(C)C2(C)C)[C@@H]2CCO[C@H]21	685939560	CKNQXHKMWFZLQW-QJPTWQEYSA-N	280.412	2.630	0	50	CFAA	
O=C(NCC1=CCCOC1)N1CCC[C@@H]2CCCC[C@@H]21	1875298424	ZYQSZLMWMALJKG-GJZGRUSLSA-N	278.396	2.697	0	50	CFAA	
C=CC(=O)N[C@H]1CCCC[C@H]1Oc1cccc(C)c1	1875366411	HJVYJPGIICTQIS-LSDHHAIUSA-N	259.349	2.987	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cc(F)c(F)cc2CO)c1	1875361151	SBOJCNQBVHKOJS-UHFFFAOYSA-N	291.297	2.826	0	50	CFAA	
CCOc1ccc([C@H](C)N(C)C(=O)c2ccnn2C)cc1	952985299	GHNMNSPOMHIJSR-LBPRGKRZSA-N	287.363	2.652	0	50	CFAA	
c1csc(NC[C@@H]2CC[C@H](c3nc(C4CC4)no3)O2)n1	894700523	QQGAADCFYMQIAC-VHSXEESVSA-N	292.364	2.736	0	50	CFAA	
Nc1cc(I)ccc1Br	57218483	LNVKBOZTHZJQLM-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	in-vitro
Cn1cncc1[C@H]1C[C@@H](NC/C=C/c2ccccc2)CCO1	275420915	DRMZSAFMADPQAQ-QMMRJVTOSA-N	297.402	2.943	0	50	CFAA	
CCn1cc([C@H]2OCC[C@@H]2C(=O)Nc2ccsc2)cn1	275708521	GHOUUQCECWTCKP-QWHCGFSZSA-N	291.376	2.681	0	50	CFAA	
C[C@@H](NC(=O)N[C@H]1C[C@H](c2ccccc2)C1)c1cnn(C)c1	280881812	DTAUFQZMSWTYQD-XNRPHZJLSA-N	298.390	2.727	0	50	CFAA	
CCc1ccccc1C(=O)Nc1cccnc1C(=O)OC	408514616	UDDLSBOZCFTFEU-UHFFFAOYSA-N	284.315	2.683	0	50	CFAA	
O=C(Cc1ccoc1)NC[C@@H]1CCO[C@H]1c1ccccc1	190228220	WXFCUTZERPRCOG-RDJZCZTQSA-N	285.343	2.716	0	50	CFAA	
CC[C@H](Nc1cccc([C@@H](C)OC)c1)C(=O)OC	192844502	ZEQBWQVMWOMEFI-MFKMUULPSA-N	251.326	2.758	0	50	CFAA	
O=C(O)CN(CCOc1cccc2ccccc12)C1CC1	563279767	XMXSFQDJTORDCT-UHFFFAOYSA-N	285.343	2.768	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NCC1(CO)CCCC1	67642331	SXXFQMRJGRKRJD-UHFFFAOYSA-N	281.783	2.931	0	50	CFAA	
Cc1nc([C@H](C)n2ccnc2-c2ncc[nH]2)cs1	1875240537	APZHTZNMAUNNSK-QMMMGPOBSA-N	259.338	2.647	0	50	CFAA	
COc1c(C)cc(Cl)cc1NC(=O)[C@H]1NCC1(C)C	638584128	HIRLDHCSDIANAQ-GFCCVEGCSA-N	282.771	2.594	0	50	CFAA	
CC[C@H]1CCCN(C(=O)[C@H](C)c2c(C)n[nH]c2C)C1	131142502	PLWQPVSGIWGKQM-MFKMUULPSA-N	263.385	2.779	0	50	CFAA	
COc1ccc(NC(=O)NCc2cccnc2)c(C)c1	397702	NPCRCKQDRSHLHN-UHFFFAOYSA-N	271.320	2.720	0	50	CFAA	
Cc1nc(NCc2ccc(Br)s2)n(C)n1	162422342	MDQKBMALYBGRQZ-UHFFFAOYSA-N	287.186	2.560	0	50	CFAA	
COCCN1CCC[C@]2(CCN(Cc3ccc(C)o3)C2)C1	12028268	YGWJXWLALSEMBT-KRWDZBQOSA-N	292.423	2.522	0	50	CFAA	
CC(=O)O[C@@H](CCN1CC2CCN1CC2)c1ccccc1	19166762	GFYPZPADZQNBND-KRWDZBQOSA-N	288.391	2.624	0	50	CFAA	
CC(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1	2585620	OEXMOGNTZJXVPZ-UHFFFAOYSA-N	254.500	2.770	0	50	CFAA	
C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccn1	1002449	UGEONOGZSDESDP-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
CCNC(=O)c1ccccc1NC(=O)c1ccccc1OC	6702853	BHEORASUZAYWOL-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
CC(C)c1ccc(NC(=O)C(=O)N2CCCCC2)cc1	2838323	DXMQAFCFBYHGRO-UHFFFAOYSA-N	274.364	2.761	0	50	CFAA	
CC(C)N(C)CCOC(=O)c1cc2ccccc2o1	1821534	XOHBSRKZCNUMTH-UHFFFAOYSA-N	261.321	2.930	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)Cc1c[nH]c3ccccc13)C2	1857691064	YJFXMHWJOUTBBZ-UHFFFAOYSA-N	291.354	2.956	0	50	CFAA	
CC1(C)CC[C@@H](N2CCC(c3cc[nH]c(=N)n3)CC2)C1	1857710579	FJMNMGGPHSDWDU-CYBMUJFWSA-N	274.412	2.647	0	50	CFAA	
CC(C)c1ccc(-c2csc3ncn(N)c(=O)c23)cc1	38124	YMLJQKCXSXIIDP-UHFFFAOYSA-N	285.372	2.962	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Cl	2580917	XPFJZGJBRMTXCE-JTQLQIEISA-N	285.727	2.990	0	50	CFAA	in-vitro
C[C@]12CN(c3ncnc(N)c3Cl)C[C@H]1[C@@H]1CC[C@H]2C1	333739879	VPTPPLKWUTYOMD-MAGOMRGPSA-N	278.787	2.585	0	50	CFAA	
O=C(NCc1ccccc1)c1cc(-c2ccco2)on1	3908376	ADLFDMYTCQSNOH-UHFFFAOYSA-N	268.272	2.865	0	50	CFAA	aggregator
Cc1ncc2c(n1)[C@@]1(CCCN(CC3CCC3)C1)CC2	1704337126	VZANAKWSMLHPQU-KRWDZBQOSA-N	271.408	2.865	0	50	CFAA	
COc1cccc(OC)c1C(=O)N1CCCCCC1	242212	HOILJRPQJRJOMK-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2C[C@H]3CCCC[C@H]3C2)cc1	238002621	XZCXDTDVBBUPLU-OKILXGFUSA-N	273.332	2.647	0	50	CFAA	
Cc1ncccc1CNCc1nn(C)c2ccccc12	680544063	HHFVSMVYLQCYNC-UHFFFAOYSA-N	266.348	2.567	0	50	CFAA	
O=C(NC[C@H]1CC2(CC2)CO1)[C@@H]1CC=Cc2ccccc21	2325782266	IWTVPWAFQWBYMY-GDBMZVCRSA-N	283.371	2.872	0	50	CFAA	
COc1ccc(N[C@@H](C)c2nc(-c3cccnc3)no2)cn1	2332237348	NRIYCPMXDGNIGR-JTQLQIEISA-N	297.318	2.708	0	50	CFAA	
CCc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2	131310	BCACGMAHKLRRAK-UHFFFAOYSA-N	299.326	2.995	0	50	CFAA	
CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)ccc12	134430	ROYPNRGGAUKENS-SECBINFHSA-N	276.288	2.597	0	50	CFAA	biogenic
CN1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1	267410	HOUZEUUEZTUMNJ-UHFFFAOYSA-N	298.361	2.809	0	50	CFAA	
Cc1nnc(NC(=O)COc2ccc(Cl)cc2)s1	339675	MXBHDQCFQCBVLE-UHFFFAOYSA-N	283.740	2.517	0	50	CFAA	
O[C@]1(c2ccccc2)C[n+]2ccccc2N1c1ccccc1	1468245	ZOFDBHVBHFGUQF-IBGZPJMESA-N	289.358	2.971	0	50	CFAA	
CC(=O)c1c(C(C)=O)c(C)n(C[C@H]2CCCO2)c1C	2891249	XLEGTPGEYYAHOH-CYBMUJFWSA-N	263.337	2.689	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)Nc1nc(C)c(C)s1	1002521	MDOYLDWYEVXVNQ-UHFFFAOYSA-N	284.772	2.882	0	50	CFAA	
CCCCNC(=O)NCCOC(=O)Nc1ccc(C)cc1	4012586	MNQZNWLWHUFXLT-UHFFFAOYSA-N	293.367	2.643	0	50	CFAA	
Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1	9230392	WYQDSKAXZHUYQW-UHFFFAOYSA-N	252.745	2.985	0	50	CFAA	
O=C([C@@H]1CCCc2ccccc21)N1CCCN2CCC[C@H]2C1	247959263	WOKFBZXQLBMJOX-FUHWJXTLSA-N	298.430	2.803	0	50	CFAA	
CC(=O)NCCNc1cc(C)c2ccc(Cl)cc2n1	55325524	AWRWBEOVSSOGND-UHFFFAOYSA-N	277.755	2.745	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)Cc1cccs1	249698271	VUJNITCHSFCSGP-HUUCEWRRSA-N	292.448	2.766	0	50	CFAA	
CCOC(=O)CN[C@H](c1ccccc1)[C@@H](O)c1ccccc1	21297187	LEAUHTMORLZYBA-MSOLQXFVSA-N	299.370	2.614	0	50	CFAA	
O=C(c1cccnc1-c1ccoc1)N1C[C@H]2CC[C@@H]1C2	65380586	HREIBKSUEYBNRL-WCQYABFASA-N	268.316	2.966	0	50	CFAA	
Cc1ccccc1-c1nc(CN2CCC(O)CC2)c(C)o1	67675769	DCGHQCGACXYXBL-UHFFFAOYSA-N	286.375	2.915	0	50	CFAA	
Cc1cnccc1NC(=O)N[C@@H](C)Cc1c(C)noc1C	121522883	DQUUGKHMZSPZSY-JTQLQIEISA-N	288.351	2.748	0	50	CFAA	
OCc1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)o1	328628576	NXGSLNQWKDZOPZ-RHSMWYFYSA-N	287.359	2.639	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)ccn1	67967336	BDOJJYBURXWEGS-CQSZACIVSA-N	298.390	2.777	0	50	CFAA	
Cc1cc(Br)cc(C(=O)N[C@H]2CCO[C@@H]2C)c1	124458964	IJRGKVPKRPBVND-SKDRFNHKSA-N	298.180	2.665	0	50	CFAA	
Cn1nccc1C(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2	253397340	RCEBLIXDXLPLFJ-HZPDHXFCSA-N	293.370	2.881	0	50	CFAA	
CCN1CCC[C@@H](NC(=O)c2scc3c2CCCC3)C1	104174	RHIXRBZSWUWWFN-CYBMUJFWSA-N	292.448	2.841	0	50	CFAA	
CCc1ncc2c(n1)CN(C(=O)c1ccn(C(C)(C)C)c1)C2	71315444	JMHHBYWVJXADEE-UHFFFAOYSA-N	298.390	2.752	0	50	CFAA	
CCc1ccc(CC(=O)N(C)[C@H]2CCCC[C@H]2O)cc1	71384870	GNEJJRLRPWASPW-JKSUJKDBSA-N	275.392	2.553	0	50	CFAA	
C[C@@H](CNC(=O)CCC1CCCC1)Oc1cccnc1	219481607	OUAOSZANNACJRW-ZDUSSCGKSA-N	276.380	2.936	0	50	CFAA	
CC(=O)[C@@H]1C[C@H](C(=O)OCc2nc(C)c(C)o2)C1(C)C	158725833	YHBOCEXKEVLMSI-NWDGAFQWSA-N	279.336	2.586	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](C(=O)N2CC3(CC3)c3ccccc32)CC1	262886462	GEVZCGGYUGVPAJ-JOCQHMNTSA-N	299.370	2.956	0	50	CFAA	
CNc1nccnc1-c1cc(F)cc2cccnc12	215750046	WEOBIHLEPONVNZ-UHFFFAOYSA-N	254.268	2.873	0	50	CFAA	
Nc1nc(Nc2ccc3c(c2)OCO3)nc2ccccc12	41146375	UUBOWEKKKDPMFM-UHFFFAOYSA-N	280.287	2.684	0	50	CFAA	
O[C@H]1C(Br)=CC23C=CC=CC12C=CC=C3	45028174	NFUCVMDRVBXIRE-HIFPTAJRSA-N	263.134	2.865	0	50	CFAA	
Cc1nn(C)cc1CN[C@H]1C[C@H](c2ccc(F)cc2)C1	292506560	CWFXPPWVNQKXSQ-SAZUREKKSA-N	273.355	2.903	0	50	CFAA	
CCCCn1nc(CCSC)nc1-c1ocnc1C	96132592	CWBLVKPXASARJJ-UHFFFAOYSA-N	280.397	2.947	0	50	CFAA	
Cc1csc(CCCNC(=O)CSC(C)C)n1	426485476	BEDIVLVVRDALKY-UHFFFAOYSA-N	272.439	2.642	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N[C@H](C)Cc2cccs2)c1C	97813802	RECLTTMYTYWBIR-SNVBAGLBSA-N	291.420	2.768	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(CCCc2ncc[nH]2)C1	91908175	CRLGIIUTZNOEDJ-GOSISDBHSA-N	297.402	2.923	0	50	CFAA	
Cc1ccc(CCN2C[C@@]3(CCOC3)CCC2=O)s1	91943578	OGZTZFMTROAEPI-HNNXBMFYSA-N	279.405	2.628	0	50	CFAA	
COc1ccc(/C=C/CN2CCC[C@H]2CCO)cc1	97272412	FLRMSHAAEXFVLP-OMDKTOEGSA-N	261.365	2.555	0	50	CFAA	
CCC1=NO[C@@H](CNC(=O)c2cc(-c3ccccc3)on2)C1	96141591	JNTKWUJWQTVHSY-CYBMUJFWSA-N	299.330	2.626	0	50	CFAA	
CC(C)c1nccn1CC(=O)N1c2ccccc2C[C@H]1C	182841368	IIHQCTFBLPXJRR-CYBMUJFWSA-N	283.375	2.984	0	50	CFAA	
O=C1[C@H]2[C@H]3[C@@H]4[C@@H]([C@H]5CCC[C@H]53)[C@@H](CO)[C@H]3[C@@H]5CC[C@@H]1[C@H]5[C@H]2[C@@H]34	247802311	WOESDCFKYMNVND-BITDUWOSSA-N	298.426	2.604	0	50	CFAA	
c1ccc([C@H]2OCC[C@@H]2c2nnc(Cc3ccon3)o2)cc1	299744855	UYBGZPIRFAGNGZ-DZGCQCFKSA-N	297.314	2.894	0	50	CFAA	
Cc1cc(C)cc(N2CCC(NCCc3ncc[nH]3)CC2)c1	534636998	OEPKFLPKQWLVRY-UHFFFAOYSA-N	298.434	2.828	0	50	CFAA	
COCCN(Cc1cccs1)Cc1nnc(C)s1	299777468	KTMGGVMFPXCGPT-UHFFFAOYSA-N	283.422	2.557	0	50	CFAA	
CSc1nc(N)cc(N[C@@H](C)Cc2ncccc2C)n1	824952205	LYIBPAMKLWQSGW-JTQLQIEISA-N	289.408	2.527	0	50	CFAA	
Cc1cc(C)nc(N(C)Cc2cnc3ccccc3n2)n1	670474309	FXYNTRDEWLNDKC-UHFFFAOYSA-N	279.347	2.673	0	50	CFAA	
CC(C)=CC(=O)N1CCC[C@H](n2cc(C(C)(C)C)nn2)C1	1875323703	PSGFTWIXQKAPBQ-ZDUSSCGKSA-N	290.411	2.705	0	50	CFAA	
O=C(N[C@@H]1CO[C@H]1c1ccccc1)[C@@]12CCC[C@@H]1C2(F)F	1875396545	LQCXFDYQZSHMRJ-UKTARXLSSA-N	293.313	2.678	0	50	CFAA	
COC(=O)c1c(NC(=O)CC2CC2)c2ccccc2n1C	1875295767	PYNSKYZVVDZOCW-UHFFFAOYSA-N	286.331	2.704	0	50	CFAA	
CCOc1ccc(CN2[C@H](C(=O)O)CC[C@H]2C2CC2)cc1	1875283249	LAXBJDXOOOWJJQ-HOTGVXAUSA-N	289.375	2.913	0	50	CFAA	
CCc1ccc(CNCc2ccc3nc(O)[nH]c3c2)nc1	952973029	FJAKWTZWFUAANU-UHFFFAOYSA-N	282.347	2.516	0	50	CFAA	
CC(C)N(C)C(=O)NCc1ccccc1-c1ncc[nH]1	1775985500	AOWVNAJHGJWULQ-UHFFFAOYSA-N	272.352	2.627	0	50	CFAA	
O=C(O)c1cccc2c3c([nH]c12)CCN(CC1CC1)C3	1776007360	LKFITDARXLKFHH-UHFFFAOYSA-N	270.332	2.634	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)NO[C@@H]1CCCCO1	166679407	YUIIPUCAVDCOOM-ZOBORPQBSA-N	282.384	2.807	0	50	CFAA	
Cc1ccc(CC(=O)O[C@H](C)c2nc(C)no2)c(Cl)n1	585082905	NEGAKOFKRQVJRE-MRVPVSSYSA-N	295.726	2.582	0	50	CFAA	
COCC1=CCN(C(=O)Nc2cc(C(C)C)on2)CC1	274810010	HNSGSOOWEXTACY-UHFFFAOYSA-N	279.340	2.608	0	50	CFAA	
CCCc1nc(CN[C@H]2CCC[C@]2(C)CO)cs1	170607225	QRUGONRZGVJHGI-GXTWGEPZSA-N	268.426	2.736	0	50	CFAA	
CCc1ccc(-c2nnc3n2CC[C@H](C(=O)OC)CC3)cc1	601044182	ORPLFUIWFGNYPL-CQSZACIVSA-N	299.374	2.633	0	50	CFAA	
Cn1ccnc1-c1cc(NC(=O)c2ccoc2C2CC2)[nH]n1	282112455	XAYLPMHHCYLKIS-UHFFFAOYSA-N	297.318	2.533	0	50	CFAA	
C[C@H](NC(=O)N1c2ccccc2C[C@@H]1C)[C@H]1CCCO1	225352885	VTJFGPIHXSMJLF-SLEUVZQESA-N	274.364	2.715	0	50	CFAA	
Fc1cnccc1NCc1c[nH]nc1-c1cccnc1	192150497	KFYMXUMXSOGZJJ-UHFFFAOYSA-N	269.283	2.618	0	50	CFAA	
CCCN(C(=O)c1coc(C2CCOCC2)n1)C(C)C	576237834	LGFKSSOGBPKQIA-UHFFFAOYSA-N	280.368	2.829	0	50	CFAA	
CCc1c(C)noc1NC(=O)Cc1csc(C(C)=O)c1	1529111515	ZWEPDXYNIKHNIY-UHFFFAOYSA-N	292.360	2.991	0	50	CFAA	
Cc1cc(NC(=O)C2CCC2)ccc1N1CCCC1=O	11740371	RZWGTXZGCYBFIY-UHFFFAOYSA-N	272.348	2.860	0	50	CFAA	
Cc1cccc(CNS(=O)(=O)Cc2ccc(F)cc2)c1	13669523	VZRAGWZXMFEPIU-UHFFFAOYSA-N	293.363	2.754	0	50	CFAA	
CC(=O)c1nc(Nc2nc3ccccc3o2)ncc1C	17991880	DDLKPFPLLQNPKS-UHFFFAOYSA-N	268.276	2.872	0	50	CFAA	
CS[C@]1(NC#N)NCCc2c1[nH]c1ccc(Cl)cc21	19819523	OUAWCRPKOLEIDL-ZDUSSCGKSA-N	292.795	2.511	0	50	CFAA	biogenic
CCC[C@H](CCC(=O)NC1CCCCC1)C(=O)O	2830068	DECNCJAZQXURMI-LLVKDONJSA-N	255.358	2.716	0	50	CFAA	
COc1ccc(C(=O)O)nc1-c1ccc(-c2cn[nH]c2)cc1	1875244124	NNLGMSJHHBDCDP-UHFFFAOYSA-N	295.298	2.846	0	50	CFAA	
CN(C)CCNc1nc(C(F)(F)F)nc2ccccc12	11990422	WWKUNCWNMWYUHY-UHFFFAOYSA-N	284.285	2.622	0	50	CFAA	
Clc1cc(I)c2cn[nH]c2c1	14983199	CZQKFAYNSDDHKA-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
COc1ccc(Cc2nc([C@@H]3CCCOC3)no2)c(C)c1	901967568	SWKOUJLTFQCRCJ-CYBMUJFWSA-N	288.347	2.871	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)c(C)cc1Cl	908599107	OWWBZDXVRDVISX-NSHDSACASA-N	295.766	2.894	0	50	CFAA	
CN1Cc2cc(-c3ccn4ccnc4c3)ccc2C1=O	1240510260	FXPSXUBWISSAJB-UHFFFAOYSA-N	263.300	2.587	0	50	CFAA	
CO[C@@H]1CCCN(CCOc2ccc(Cl)cc2)C1	20867927	DFNLEDKRPDALNQ-CQSZACIVSA-N	269.772	2.830	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccc(F)cc1F	71928332	RLOLTMMEEWKLHO-CQSZACIVSA-N	283.318	2.882	0	50	CFAA	
Cc1cc(Cl)cc(CNCCC2CC(O)C2)c1	339373478	FYOZECWUYWLOOB-UHFFFAOYSA-N	253.773	2.899	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H](CCF)C2)cc1	659199189	OTBZNRZFAMNLQK-LLVKDONJSA-N	279.311	2.597	0	50	CFAA	
O=C(NCc1ccc(-n2cccc2)cc1)c1ccccn1	4708135	RYRQRLSUINZWBI-UHFFFAOYSA-N	277.327	2.802	0	50	CFAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)N[C@H]1CC[C@H](C(=O)O)CC1	2100536846	BCZWQFPSOGEKRU-IIAWOOMASA-N	299.370	2.850	0	50	CFAA	
CO[C@@H]1CC[C@H]1Cc1nc(C)nn1-c1ccc(F)cc1	2325849168	HYACFACXPOJGAS-SMDDNHRTSA-N	275.327	2.682	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)Nc1ccc(F)cc1F	610196	IZVYWLMLJCNKCH-UHFFFAOYSA-N	291.257	2.708	0	50	CFAA	
c1ccc2c(Cc3nn4cnnc4s3)cccc2c1	2209652	JMMGOCGUQSSHSJ-UHFFFAOYSA-N	266.329	2.930	0	50	CFAA	
C[C@H](Oc1c(Cl)cc(C=O)cc1Cl)C(=O)O	6200824	OHRIXVQLDRUTQY-YFKPBYRVSA-N	263.076	2.658	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CNc2ccccc2)cc1	3121270	OWWYAMYSCBINLZ-HNNXBMFYSA-N	257.333	2.847	0	50	CFAA	
CSCCC(=O)Nc1nc2ccccc2s1	3155368	PSLDAAVGUWITNX-UHFFFAOYSA-N	252.364	2.988	0	50	CFAA	
Cc1ccccc1C(=O)NCC(=O)Nc1cccc(F)c1	4345546	XRQWWXPHXLLYCA-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
Cc1ccc(-n2nnnc2Cc2ccccc2F)cc1	6702828	YEXYRVIDYOJVPP-UHFFFAOYSA-N	268.295	2.701	0	50	CFAA	
COCCC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C	247365419	KKNGHIDLLVQBBP-NFAWXSAZSA-N	261.365	2.816	0	50	CFAA	
Cc1cc(C)c(C(=O)N2CC[C@]3(CCCNC3)C2)cc1C	67850734	WKFREQIQCMNAAR-SFHVURJKSA-N	286.419	2.828	0	50	CFAA	
Clc1cc(Br)ccc1CN1CCOCC1	57860409	PAOOJSSSLWVXRS-UHFFFAOYSA-N	290.588	2.935	0	50	CFAA	
OCc1cc(-c2ccc(Br)cc2)on1	25757344	RLIPRZYWGPFTQY-UHFFFAOYSA-N	254.083	2.596	0	50	CFAA	
O=C(c1nc(Br)n2ccccc12)C(F)(F)F	170626086	AVBPGEIQFZJXSP-UHFFFAOYSA-N	293.042	2.842	0	50	CFAA	
Cc1nn(C)cc1NC(=O)CCCc1cccs1	172753264	DIJNTXPVGAUGGN-UHFFFAOYSA-N	263.366	2.751	0	50	CFAA	
COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CCC2	1385010	AEQDVZGMJUNYLN-UHFFFAOYSA-N	299.326	2.675	0	50	CFAA	
Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)NC(C)C	2782110	BBQMYISMCDKLQR-ZETCQYMHSA-N	297.708	2.949	0	50	CFAA	
Cc1cnc(C)c(N2CCC(c3ccncc3)CC2)n1	77505367	YFROLGIHPCMFOV-UHFFFAOYSA-N	268.364	2.872	0	50	CFAA	
COC[C@H](O)CN(Cc1ccco1)Cc1ccc(C)s1	126322087	WXQHFWPWSCSCGQ-CYBMUJFWSA-N	295.404	2.659	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CC[C@@H](N)C[C@H]3C)c(C)nc2c1	237415424	MESOFNFHJHBBLC-IUODEOHRSA-N	297.402	2.803	0	50	CFAA	
O=C(Cc1c[nH]c2ncccc12)N1CCc2cccc(F)c21	491086590	UQNDODASGAREPK-UHFFFAOYSA-N	295.317	2.834	0	50	CFAA	
CC(C)n1cccc1C(=O)N[C@H](C)c1cccnc1	120546177	RYLHTTWAUZNQEB-GFCCVEGCSA-N	257.337	2.955	0	50	CFAA	
Clc1cc(NCCSc2ncn[nH]2)nc2[nH]ccc12	72162812	LFSJYCZGRBIISM-UHFFFAOYSA-N	294.771	2.539	0	50	CFAA	
CN1CCO[C@H](CNc2ccnc3c(Cl)cccc23)C1	286386690	SUHBTGHAMRNUJF-LLVKDONJSA-N	291.782	2.631	0	50	CFAA	
CS(=O)(=O)NCCCSCc1ccc(Cl)cc1	49372302	LJYCMYBEMADEOT-UHFFFAOYSA-N	293.841	2.513	0	50	CFAA	
CCSCCNC(=O)N1CC[C@@H]1c1cccc(OC)c1	426555537	NOSYFUZKCIHYCX-CQSZACIVSA-N	294.420	2.905	0	50	CFAA	
O=C(NCc1ccon1)c1ccc([C@@H]2CCCO2)s1	97574985	JFIHKUFRYANELN-JTQLQIEISA-N	278.333	2.518	0	50	CFAA	
Cc1nnc2ncc(-c3ccc([C@@H](C)N(C)C)cc3)cn12	426519303	RYEBSZIVDGLQNV-LLVKDONJSA-N	281.363	2.722	0	50	CFAA	
FC(F)(F)c1ccc2c(c1)C1(CCNCC1)CO2	255190584	YECJMGCJBSREKH-UHFFFAOYSA-N	257.255	2.719	0	50	CFAA	
C[C@H](NC(=O)N(C)CC1(C)COC1)c1cc(F)cc(F)c1	534635582	LVQHIWKACOIRCB-JTQLQIEISA-N	298.333	2.704	0	50	CFAA	
O=C(NCC[C@@H]1CCCOC1)Nc1cc(F)cc(F)c1	299787631	OMIMXVKVOKHGJH-JTQLQIEISA-N	284.306	2.903	0	50	CFAA	
Cc1ccccc1CC1(NC(=O)[C@@H]2CCCCN2C)CC1	299757656	LXRQTIANLBYIMC-INIZCTEOSA-N	286.419	2.671	0	50	CFAA	
CC1(C)C[C@]1(CNc1cc(N)ncn1)c1ccccc1	827593182	RCUZOQPPPPUJFS-INIZCTEOSA-N	268.364	2.839	0	50	CFAA	
CCn1ncc(-c2n[nH]c(Cc3ccccc3OC)n2)c1C	824821908	WTKZCSZOXZGCIG-UHFFFAOYSA-N	297.362	2.596	0	50	CFAA	
CCn1nnc(C)c1CN1CCC[C@H](c2ccncc2)CC1	952992732	CABZJIHUNCCMPS-HNNXBMFYSA-N	299.422	2.771	0	50	CFAA	
CC(C)c1noc(CN(C)CCC[C@H]2CCCO2)n1	243901598	BDEFOXBAPZPWJM-LBPRGKRZSA-N	267.373	2.584	0	50	CFAA	
CCC[C@]1(CO)CCN(Cc2ccc(C)c(C)c2)C[C@H]1O	1529191184	UAVTVFDLNUKCBN-QZTJIDSGSA-N	291.435	2.649	0	50	CFAA	
CC1(C)[C@H](C(F)(F)F)CCN1C(=O)c1ccc(O)nc1	276414231	YLQJNSIYJSZHRX-SECBINFHSA-N	288.269	2.590	0	50	CFAA	
CN(Cc1ccns1)[C@H]1CCCN(CC(C)(C)C)C1=O	583650823	CDBJUTITXKTIQH-ZDUSSCGKSA-N	295.452	2.612	0	50	CFAA	
Cc1ccc(OCc2c(F)cccc2Cl)c[n+]1[O-]	170597232	HRELBRUIAAXLDE-UHFFFAOYSA-N	267.687	3.000	0	50	CFAA	
O=C(Nc1nccs1)c1cnc(-c2ccccn2)s1	171399638	TYSUZLOPQIGNQD-UHFFFAOYSA-N	288.357	2.914	0	50	CFAA	
CCC(CC)CN(CC)C(=O)c1csc(CO)n1	585135549	PZZPWMRCGIQZNP-UHFFFAOYSA-N	270.398	2.534	0	50	CFAA	
C/C(=C\C(=O)N1CCC(C(=O)O)CC1)c1cccc(F)c1	221904067	XNKKZJHHTUSRMM-PKNBQFBNSA-N	291.322	2.552	0	50	CFAA	
CN(Cc1ccccc1F)C(=O)[C@H]1CCC[C@@H](C(=O)O)C1	111473264	JPTALXSWMFNRGR-NWDGAFQWSA-N	293.338	2.675	0	50	CFAA	
C1=CO[C@@H](CN2CCC(OC[C@H]3CCCCO3)CC2)CC1	194047538	DUNZPVYKNSQESN-IAGOWNOFSA-N	295.423	2.729	0	50	CFAA	
C=Cn1cc(CNc2cncc(Br)c2)cn1	194398274	WZFBCACHVGBHFD-UHFFFAOYSA-N	279.141	2.753	0	50	CFAA	
Cc1nc(C(C)C)ccc1C(=O)N[C@H](C)c1ncc[nH]1	564737925	QPLZOVYXRLVWDV-LLVKDONJSA-N	272.352	2.728	0	50	CFAA	
Oc1cc(F)c(Br)cc1-c1ncc[nH]1	669370457	KWKBGUCCXKLINB-UHFFFAOYSA-N	257.062	2.684	0	50	CFAA	
COc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1F	1250620193	CMUQPUGSIOOTOB-UHFFFAOYSA-N	257.268	2.960	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1cc(C)nc(O)c1	1506422326	OCDWIRUTADCBAV-AWEZNQCLSA-N	285.347	2.714	0	50	CFAA	
FC1(F)CCN(C2CSCCSC2)CC1	1506419280	NMFCVQMRTJQMEC-UHFFFAOYSA-N	253.383	2.566	0	50	CFAA	
CCn1ncc(NC(=O)c2cc(=O)c3ccccc3o2)c1C	1529174501	UTJFGLFLHYJWFC-UHFFFAOYSA-N	297.314	2.570	0	50	CFAA	
CCCn1nc(C)c(NC(=O)c2scnc2C)c1C	1529189107	GNKVUMWOGZMRAZ-UHFFFAOYSA-N	278.381	2.927	0	50	CFAA	
CCc1ccc(CN2C[C@H]3CCCN3C(=O)[C@@H]2C)s1	1857703508	SMLLRDGIPSDOKP-NWDGAFQWSA-N	278.421	2.506	0	50	CFAA	
O=C(/C=C/c1ccc(Cl)cc1)N[C@H]1CCSC1=O	465117	LBHGBGCWVISPQM-GQOHGMTASA-N	281.764	2.502	0	50	CFAA	
CCCc1cc(CNc2nc(C)ncc2Cl)on1	1704313145	GYKVTVKLJHXYGK-UHFFFAOYSA-N	266.732	2.991	0	50	CFAA	
C[C@H]1[C@@H](C)SCCN1C(=O)C1SCCCS1	841123303	ZUEMDHJTOLSZFX-DTWKUNHWSA-N	277.480	2.535	0	50	CFAA	
c1ccc(CC[C@@]23CNC[C@H]2CN(Cc2ccoc2)C3)cc1	1772703533	MFRFFPUSGAUVHF-OALUTQOASA-N	296.414	2.934	0	50	CFAA	
O=C(O)CCCc1nc(-c2ccccc2Cl)no1	5068526	FWFICMBNADKWMD-UHFFFAOYSA-N	266.684	2.797	0	50	CFAA	in-vitro
Cc1cc(C)c(C(=O)Nc2ccc(C(N)=O)cc2)c(C)c1	5724720	XUHVPVUOGIKFFO-UHFFFAOYSA-N	282.343	2.963	0	50	CFAA	
O=C(N[C@H]1CCCN(CCc2ccccc2)C1)C1CCC1	11933511	OGIQJVDQYWQNBH-KRWDZBQOSA-N	286.419	2.610	0	50	CFAA	
C[C@H](NC(=O)c1c(F)cccc1F)c1ccncc1	12383956	KVTQLUXLOACLHM-VIFPVBQESA-N	262.259	2.851	0	50	CFAA	
C[C@H](CCO)NCc1ccc2[nH]c3c(c2c1)CCCC3	12712282	PZUQKCCRMOFXMK-GFCCVEGCSA-N	272.392	2.907	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)NCc2ccccn2)c1C	16579899	MXKBDFIGBKSNHO-CQSZACIVSA-N	284.359	2.782	0	50	CFAA	
c1ccc(N2CCCC2)c(-c2nc(-c3cnccn3)no2)c1	19740763	QQIPXYHBQJUZRQ-UHFFFAOYSA-N	293.330	2.794	0	50	CFAA	
Cc1ccccc1CN1CCN(C(=O)c2ccccc2)CC1	19774008	YFNIBCSPNFLNRW-UHFFFAOYSA-N	294.398	2.953	0	50	CFAA	
COc1ccc2c(c1)cc(C(=O)N[C@H]1C=CCC1)n2C	1857685752	RWRUEWBZSPZMMT-LBPRGKRZSA-N	270.332	2.635	0	50	CFAA	
C[C@H]1CCN(C(=O)c2cc3cccnc3[nH]2)CC1(F)F	334805110	PHZHJMRWTJAUPQ-VIFPVBQESA-N	279.290	2.680	0	50	CFAA	
O=C(O)[C@H]1CCCN1Cc1c(Cl)ccc2cccnc12	238099974	PIHWPZKMEMEBFN-CYBMUJFWSA-N	290.750	2.937	0	50	CFAA	
Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C	126632	ZXKKQWJCKYOQMO-UHFFFAOYSA-N	295.294	2.802	0	50	CFAA	in-vitro
COc1cnc(NC(=O)NCc2cc(F)ccc2F)s1	225850510	YWZMNCNBQBHTKL-UHFFFAOYSA-N	299.302	2.752	0	50	CFAA	
COc1ccc(C)cc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	4197477	QMAXCKLCCMYNSM-NWDGAFQWSA-N	291.347	2.833	0	50	CFAA	
C[C@H](CC(=O)N[C@H]1CCCC[C@H]1O)c1ccc(F)cc1F	241588039	OZBYZCGWTCHICY-WKPIXPDZSA-N	297.345	2.878	0	50	CFAA	
OCC[C@H]1CCCN(c2cc(Nc3ccccc3)ncn2)C1	663549230	MYFRBACODHXOLZ-CQSZACIVSA-N	298.390	2.819	0	50	CFAA	
CC(C)(C)[C@@H]1CCCN1C(=O)c1cc(O)nc(C2CC2)n1	583508582	OGJMSTPTYWJRFA-LBPRGKRZSA-N	289.379	2.710	0	50	CFAA	
COC[C@H](C)C(=O)N1CCC[C@H]1c1ccccc1C	264097273	TVJCQQYXZHOTAV-ZFWWWQNUSA-N	261.365	2.941	0	50	CFAA	
Cc1ncsc1CN1CCC(C2CCNCC2)CC1	1875247449	WDVZSPNALZWNOE-UHFFFAOYSA-N	279.453	2.663	0	50	CFAA	
Cc1noc(C2CC2)c1C(=O)N[C@H](c1ncccn1)C1CC1	906232234	IRZVTESLSHAQNN-ZDUSSCGKSA-N	298.346	2.532	0	50	CFAA	
c1cc(CNc2ccnc(C3CC3)n2)c2c(c1)OCO2	110259461	VOIMHNIZYIXHHA-UHFFFAOYSA-N	269.304	2.695	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	263499390	KKTZOWRLEUOUHD-MBJXGIAVSA-N	279.380	2.524	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)C1CCC(F)(F)CC1	334596382	HESBMOZIEVMRBO-GXSJLCMTSA-N	289.322	2.524	0	50	CFAA	
CCOC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1	393393	TZVHOOXQJOPOCL-KBPBESRZSA-N	275.348	2.538	0	50	CFAA	
c1ccc(Cc2nn3c(-c4cccnc4)nnc3s2)cc1	4511750	QTDHFUNLXWBPTB-UHFFFAOYSA-N	293.355	2.839	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1ccc(C(C)=O)cc1	116384	LKPZZFSHFKXFQK-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1	268266	VVQVAITWBISSQB-UONOGXRCSA-N	273.332	2.909	0	50	CFAA	
Cc1ccc2c(c1)c(-c1ccccc1)nc1nnnn12	447227	HBIRBQGJJVJKAQ-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)Nc2ccccn2)c1	363409	VGMCCUNAIAURBL-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
Cc1nn(Cc2c(F)cccc2Cl)c(C)c1N	2576726	VIZPWFGIFXOESP-UHFFFAOYSA-N	253.708	2.923	0	50	CFAA	
COc1ccc(CNC(=O)c2cccc(F)c2)cc1OC	6285257	VBFBNQRPUJZIQN-UHFFFAOYSA-N	289.306	2.773	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2ccccc2C)c1	10219995	YNUUOQZUADQQHA-UHFFFAOYSA-N	282.343	2.997	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1F	100799464	OKUTYTBQIGTQFN-ZNIXKSQXSA-N	289.306	2.596	0	50	CFAA	
CCOc1cc(C)ccc1S(=O)(=O)Nc1cccnc1	8714815	CZIVWABKTWKYGV-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(Cc2ccco2)CC1	101179477	MPUJOCXZNNCUCE-HRCADAONSA-N	272.392	2.609	0	50	CFAA	
Cc1nc2c(C(=O)Nc3cnc4n3CCCC4)cccc2[nH]1	67850453	PKBGFBLHQFSOLH-UHFFFAOYSA-N	295.346	2.656	0	50	CFAA	
CN(Cc1ccsc1)C(=O)[C@H]1COc2ccccc2C1	20351743	IIEXEIUZWNZWEG-CQSZACIVSA-N	287.384	2.958	0	50	CFAA	
CCOc1ccc([C@H]2CCCN2c2nnc(C)n2C)cc1	349720063	IMFLPWGEODWLEF-OAHLLOKOSA-N	286.379	2.864	0	50	CFAA	
Cc1ccc(C2CC2)c(C(=O)N(C)Cc2ncc[nH]2)c1	424668064	WEGNEOZLAIPTHG-UHFFFAOYSA-N	269.348	2.868	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC(CO)C2)c(O)c(C(C)C)c1	122629251	OXJFMVRCUTYHII-UHFFFAOYSA-N	291.391	2.703	0	50	CFAA	
Clc1c[nH]nc1-c1nc(CCc2ccccc2)n[nH]1	67947083	HZTYKHCZTBMJQO-UHFFFAOYSA-N	273.727	2.633	0	50	CFAA	
CCCC[C@@H]1C=CCN1Cc1c(CO)cnc(C)c1O	67821172	BGGJJNMSIZAAPX-CQSZACIVSA-N	276.380	2.519	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC[C@@H]2c2ncon2)cc1	123896891	AXIWKOLVIPEGRY-CYBMUJFWSA-N	271.320	2.745	0	50	CFAA	
Clc1cc2c(cc1Cc1nc(C3CC3)n[nH]1)OCCO2	65527803	FFUUGRBJTZSZFG-UHFFFAOYSA-N	291.738	2.698	0	50	CFAA	
O=C1c2ccccc2C(=O)N1Nc1cccc2cccnc12	1395146	MOXXSRUXWJHSTC-UHFFFAOYSA-N	289.294	2.858	0	50	CFAA	
COc1cccc(NCc2nnc3n2CCCCC3)c1	3269721	KSGAOOFLLRQUFN-UHFFFAOYSA-N	272.352	2.625	0	50	CFAA	
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(O)O2	34290935	ASTNHKNECXYWIV-OAHLLOKOSA-N	264.321	2.571	0	50	CFAA	
COc1cncc(C[C@@H]2CC(=O)N(c3ccccc3)C2)c1	219733018	CZAGEHBGALJKOO-CQSZACIVSA-N	282.343	2.686	0	50	CFAA	
COC[C@@H]1CCN(Cc2cccc(-n3nc(C)cc3C)c2)C1	215789710	OQGHDKBGXZBTQN-QGZVFWFLSA-N	299.418	2.957	0	50	CFAA	
Cc1nc(C)c(Cn2ccnc2-c2ccc(CO)o2)s1	77566037	GDFDROWSRPCVFA-UHFFFAOYSA-N	289.360	2.757	0	50	CFAA	
c1ccc(CO[C@@H]2CCCN(Cc3ccncc3)C2)nc1	72154637	MWBDLLAONPZZRE-QGZVFWFLSA-N	283.375	2.658	0	50	CFAA	
CCSc1ccc(C(=O)N2CCCC[C@H](N)C2)s1	82098121	JOQGFYDPPLXYLJ-JTQLQIEISA-N	284.450	2.814	0	50	CFAA	
Cc1ccc(N[C@@H]2COCC[C@@H]2OCc2ccccc2)nn1	220627484	SGVOLQVOWQGAAK-CVEARBPZSA-N	299.374	2.571	0	50	CFAA	
CCC[C@H](NC(=O)c1ccc(F)c(F)c1)c1nccn1C	222959020	RCVXDTOUTBGYQR-ZDUSSCGKSA-N	293.317	2.970	0	50	CFAA	
CC[C@H](NC(=O)c1ccn(C)c1C)c1nccs1	195273742	HCSMABKEKIDAEN-NSHDSACASA-N	263.366	2.671	0	50	CFAA	
Cn1ncnc1-c1cccc(CN2CCCCCC2)c1	91519322	UGERORAMISSZQB-UHFFFAOYSA-N	270.380	2.858	0	50	CFAA	
CC[C@@H](Nc1cc(C)nc(N)n1)c1cc(C)ccn1	91649722	POKVLZRRSDSYBF-LLVKDONJSA-N	257.341	2.634	0	50	CFAA	
C[C@@H]1CN(Cc2c[nH]c(CC3CCCC3)n2)CC[C@]1(C)O	91951951	GQKAYWIQVVHPTI-DYVFJYSZSA-N	291.439	2.735	0	50	CFAA	
CC[C@]1(CO)CCCN(Cc2ccc(OC)c(F)c2F)C1	92107059	ORAYTWVAAZCMRW-INIZCTEOSA-N	299.361	2.958	0	50	CFAA	
Fc1cc2nc(SCCC3OCCO3)[nH]c2cc1F	163583739	LMWJQHZGLWVDLM-UHFFFAOYSA-N	286.303	2.696	0	50	CFAA	
CNc1nc(C)cc(C[C@H]2COc3ccccc3C2)n1	91452202	RHIAOTGZMWKSAV-LBPRGKRZSA-N	269.348	2.621	0	50	CFAA	
Cc1nscc1C(=O)N1CCOc2cccc(F)c21	183441886	BICVNGDGENBQFV-UHFFFAOYSA-N	278.308	2.630	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@@H]3CCCCN3C)CC2)c1	534667845	NXKCYAQAMPORBU-INIZCTEOSA-N	286.419	2.671	0	50	CFAA	
C[C@H]1CC(=O)c2c(nc3c(cnn3-c3ccccc3)c2N)C1	616591758	QRBYGVIIQDEYKB-SNVBAGLBSA-N	292.342	2.768	0	50	CFAA	
C[C@@H](CCO)NCC1(c2cccc(F)c2)CCCC1	534650429	DOEYFDWVYBERSY-ZDUSSCGKSA-N	265.372	2.998	0	50	CFAA	
CC(C)c1cc(CN(C)CCC(=O)NC(C)(C)C)on1	299766656	DXJCRQAXEASIFW-UHFFFAOYSA-N	281.400	2.535	0	50	CFAA	
COc1ccc(-c2cc(N)nc(N3CCCC3)n2)cc1C	824710977	IXWUQMLQWVPBKG-UHFFFAOYSA-N	284.363	2.643	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)c2ccn(C)c2C)c(C)s1	584899470	GXAXNGYYBWRUPU-QMMMGPOBSA-N	277.393	2.898	0	50	CFAA	
O=c1c2cccc(F)c2ncn1CCCC[C@@H]1CCCO1	584902488	YYOOQJIEVLNRGN-GFCCVEGCSA-N	290.338	2.885	0	50	CFAA	
C[C@H](CO)C1CCN(Cc2ccc(Cl)o2)CC1	584886247	KQPGYZDKDAEXQX-SNVBAGLBSA-N	257.761	2.773	0	50	CFAA	
Cc1cccc(OC2CN(c3ncnc4[nH]ccc34)C2)c1	670471414	CNXVJJLZBHCIHS-UHFFFAOYSA-N	280.331	2.534	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@@H]([C@@H]2CC[C@@H](C(F)(F)F)NC2)N1	757216204	YMKARCIVNQVYME-LVEVGFFFSA-N	264.335	2.694	0	50	CFAA	
CCOc1ccc(CN2[C@@H](CC)CC[C@H]2C(=O)O)cc1	1875283362	OZNCGPSAUUEJNP-ZFWWWQNUSA-N	277.364	2.913	0	50	CFAA	
c1ccc2nc(N3CCC(c4ccn[nH]4)CC3)cnc2c1	58213002	GTPRRMJIJDSCMO-UHFFFAOYSA-N	279.347	2.737	0	50	CFAA	
Cc1nnc(NC(=O)N2CC3(CCCCC3)C2)s1	273906108	IIJYIUORKSQMBM-UHFFFAOYSA-N	266.370	2.645	0	50	CFAA	
Oc1ccc(-c2nc(-c3cccc(F)c3)no2)c(O)c1	170088867	JABLTQGZJQXNBZ-UHFFFAOYSA-N	272.235	2.954	0	50	CFAA	
CCO[C@H]1C[C@@](CO)(NCc2ccc(C)c(C)c2)C1(C)C	170602235	XQTUZDYBOSXPBN-WMZOPIPTSA-N	291.435	2.959	0	50	CFAA	
CCN(Cc1cnn(C)c1)C(=O)CC1=CCCCC1	170944152	YAPNSOZFRULJNJ-UHFFFAOYSA-N	261.369	2.659	0	50	CFAA	
Cc1nc(C(=O)N[C@@H]2CC[C@H](c3ccc(F)cc3)C2)c[nH]1	280707495	XFEAIOBBNHYJDL-GXTWGEPZSA-N	287.338	2.923	0	50	CFAA	
CCc1c(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)[nH]c2ccccc12	1074601480	KQUKIISQINVFHO-NWANDNLSSA-N	284.359	2.638	0	50	CFAA	
Cn1cncc1-c1cc(F)ccc1OC[C@@H]1CCCO1	585090032	XHRMYRKFVBINHW-LBPRGKRZSA-N	276.311	2.784	0	50	CFAA	
CCc1nnc(NC(=O)Nc2ccc(O)c(C)c2)s1	189665787	GFPXOZZYBAYINW-UHFFFAOYSA-N	278.337	2.759	0	50	CFAA	
C[C@@H](O)c1nnnn1Cc1sc2ccccc2c1Cl	225543134	JCGRICZXBLVYHQ-SSDOTTSWSA-N	294.767	2.643	0	50	CFAA	
C[C@@H]1OCCC[C@H]1C(=O)N(C)c1ccc(Cl)cn1	191899477	JGIIWEKLBNOKGL-GXSJLCMTSA-N	268.744	2.513	0	50	CFAA	
NC(=O)c1cc(NC(=O)[C@H]2C[C@@H]2C2CCCC2)ccc1F	649602574	FCMABIZJXIPPKY-NEPJUHHUSA-N	290.338	2.689	0	50	CFAA	
C[C@H](NC(=O)[C@@]1(c2ccccc2)CC1(C)C)[C@@H](C)C(=O)O	659152427	HBJKZNYGCWTEJA-PEBVRCNWSA-N	289.375	2.580	0	50	CFAA	
Cc1c(C(=O)N2CCCC2)oc2c1C(=O)CC(C)(C)C2	613641	XZICLLAEZFMPRY-UHFFFAOYSA-N	275.348	2.979	0	50	CFAA	
Cc1cnn(CCNC(=O)c2cc(F)c(Cl)cc2F)c1	122270612	ZBWMWGCFTHHKIR-UHFFFAOYSA-N	299.708	2.553	0	50	CFAA	
O=C(O)c1cc(-c2ccccc2Br)[nH]n1	6849553	SRHSBISDUVBMMD-UHFFFAOYSA-N	267.082	2.537	0	50	CFAA	in-vitro
CC1=CCCC(C)(C)[C@H]1/C=C/[C@@H](C)NCC1(CO)COC1	1616037813	HAGFDVMONKWVRH-KJMJWJSPSA-N	293.451	2.912	0	50	CFAA	
Cc1cc2oc(-c3ccccc3)c(CC(=O)O)c2c(=O)o1	1848442969	QFHNHWFGXFFESE-UHFFFAOYSA-N	284.267	2.989	0	50	CFAA	
O[C@H]1C[C@@H]2CN(c3nc(-c4ccc(F)cc4)cs3)C[C@H]12	1772808753	AKIXOCIQJDZJDL-OSMZGAPFSA-N	290.363	2.766	0	50	CFAA	
c1ccc(C2CCN(CCN3CCSCC3)CC2)cc1	20599812	IXRACAPJYQEPNQ-UHFFFAOYSA-N	290.476	2.915	0	50	CFAA	
COc1ccc2nc(NCc3cc(C)n[nH]3)sc2c1	20535004	NPRAMKJOKARASX-UHFFFAOYSA-N	274.349	2.949	0	50	CFAA	
CC(C)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1	12382926	HIOXPMHHMYCDNO-ZDUSSCGKSA-N	263.337	2.649	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)OCCO2	16602258	OKMMEOYSGYORLI-DGCLKSJQSA-N	275.348	2.766	0	50	CFAA	
Nc1c(Nc2ccc(C(=O)O)cc2)c2ccccc2oc1=O	19606614	KDGULBZNHIJHIL-UHFFFAOYSA-N	296.282	2.817	0	50	CFAA	
O=C(N[C@H]1Cc2ccccc21)c1cnc2c(c1)C(=O)CCC2	1857527801	RLOANRBUXVLVET-INIZCTEOSA-N	292.338	2.628	0	50	CFAA	
c1ccc(-c2nc3ccccc3nc2N2CCNCC2)cc1	4740931	LGRQNICAVNEQAM-UHFFFAOYSA-N	290.370	2.706	0	50	CFAA	
C[C@@]1(O)CCN(C(=O)NCc2cc3ccccc3s2)C1	336368292	WHCYVGWFQBGDLP-OAHLLOKOSA-N	290.388	2.568	0	50	CFAA	
Cc1cc(NC(=O)NC[C@H]2CCCCN2C2CC2)sn1	1875271442	SMLRFVGNYIRPAO-GFCCVEGCSA-N	294.424	2.590	0	50	CFAA	
Cn1nnc2cc(N[C@@H](c3ccccn3)C3CC3)ccc21	903193942	IHDSRMUZWSCARR-MRXNPFEDSA-N	279.347	2.927	0	50	CFAA	
C[C@H]1CC(=O)c2cnc(Nc3ccccc3)nc2C1	16996053	JPPUUZHXXFEOQF-SNVBAGLBSA-N	253.305	2.985	0	50	CFAA	
O=Cc1sc(I)cc1Cl	1857787334	GKXMUVKPORDUTK-UHFFFAOYSA-N	272.494	2.819	0	50	CFAA	
O=C(Nc1ccc(N2CCOCC2)cc1)c1cccs1	267480	BHPLNCDCLKMYFU-UHFFFAOYSA-N	288.372	2.837	0	50	CFAA	
CN(CCNC(=O)c1ccc(F)cc1)c1ccccc1	12611623	LKHHBPIHVKDJMC-UHFFFAOYSA-N	272.323	2.692	0	50	CFAA	
Cc1noc(CN2CC[C@H](C(F)(F)F)C2(C)C)n1	336322074	VPZOYAVDFIVJKE-QMMMGPOBSA-N	263.263	2.541	0	50	CFAA	
C[C@@H]1[C@@H](CO)CCN1C(=O)c1csc2ccccc12	336539930	BCBOLFVYPFZKBD-GHMZBOCLSA-N	275.373	2.744	0	50	CFAA	
C[C@]1(O)c2ccccc2C(=O)N1CCc1ccccc1F	87926	LBGHHWFZSGXJGL-KRWDZBQOSA-N	285.318	2.689	0	50	CFAA	
CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1	29850	OEWLPZUQTCOEMF-UHFFFAOYSA-N	267.394	2.781	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1cccc(OC)c1	30012	JOSFHLUTLFZGFZ-UHFFFAOYSA-N	285.299	2.734	0	50	CFAA	biogenic,in-vitro
O=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1	454258	MECMKAQXWOLNNW-UHFFFAOYSA-N	273.263	2.656	0	50	CFAA	
COC(=O)Nc1nc(-c2ccc(OC)cc2)cs1	1054121	WRMLXVIRNXJCJQ-UHFFFAOYSA-N	264.306	2.997	0	50	CFAA	
O=C(C(=O)N1CCc2ccccc21)c1c[nH]c2ccccc12	1638135	CFUYGGPBOBIHRG-UHFFFAOYSA-N	290.322	2.940	0	50	CFAA	
O=C(Nc1ccc(C(=O)O)c(O)c1)OCc1ccccc1	1689158	YCGSSGSFSHXDCV-UHFFFAOYSA-N	287.271	2.839	0	50	CFAA	
COCCNc1ncnc2sc3c(c12)C[C@@H](C)CC3	1813773	WETDTYGHMLRCTL-VIFPVBQESA-N	277.393	2.874	0	50	CFAA	
CCOC(=O)C[C@@](O)(c1ccccc1)C(F)(F)C(F)F	2902837	OPRWXZJDJKVTRC-GFCCVEGCSA-N	294.244	2.728	0	50	CFAA	
COc1c(C)cccc1C(=O)Nc1ccccc1C(=O)O	4813937	IGWQNABDCXKAES-UHFFFAOYSA-N	285.299	2.954	0	50	CFAA	
Cc1nsc(NC(=O)N[C@H](C)c2ccccc2)n1	55182491	HJWGKROSENTQLL-MRVPVSSYSA-N	262.338	2.729	0	50	CFAA	
CC(=O)c1ccc(N2CCN(Cc3ccccn3)CC2)cc1	55292093	DWPPWLCWPIDJKH-UHFFFAOYSA-N	295.386	2.606	0	50	CFAA	
Cc1ccc(OCCN(C)Cc2nccn2C)c(C)c1	55041953	YBWOLSKZDBWNLP-UHFFFAOYSA-N	273.380	2.548	0	50	CFAA	
CCOC(=O)c1n[nH]cc1-c1[nH]cnc1-c1ccccc1	67695951	YHPFRIKPFYXQLR-UHFFFAOYSA-N	282.303	2.644	0	50	CFAA	
C[C@@]12CC[C@@H]3C[C@]1(C(=O)NCCc1ccccc1)OC[C@]32C	100749581	BCICVXOJSZMETA-OQIJWPOYSA-N	299.414	2.941	0	50	CFAA	
c1ccc(CCc2cn(CCc3ccncc3)nn2)cc1	67773718	UEWQUWVVNJWTLH-UHFFFAOYSA-N	278.359	2.701	0	50	CFAA	
C[C@]1(c2nc(-c3cc[nH]c4nccc3-4)no2)CCCO1	351154834	MOHFOPHBGKDZIE-CQSZACIVSA-N	270.292	2.590	0	50	CFAA	
Cc1noc([C@H](C)N2C[C@H](c3ccccc3)O[C@H](C)C2)n1	229484032	LGDHVAUGFNCJHI-TYNCELHUSA-N	287.363	2.901	0	50	CFAA	
CCC(=O)Nc1ccc(Nc2cc(N(C)C)nc(C)n2)cc1	21794006	KPVAZYDIGITEDF-UHFFFAOYSA-N	299.378	2.943	0	50	CFAA	
CCCOc1cccc(OCCN2C[C@@H](C)O[C@H](C)C2)c1	20639518	FXFXRIWWKCDPEW-HUUCEWRRSA-N	293.407	2.963	0	50	CFAA	
CC[C@H]1COCCN1CCc1ccc(F)c(F)c1	152093168	OXKMSFLUPXMIEG-LBPRGKRZSA-N	255.308	2.618	0	50	CFAA	
O[C@@H](C[C@H](O)C(Cl)(Cl)Cl)c1ccccc1	34555489	JZWKDUCKNLOMLX-IUCAKERBSA-N	269.555	2.841	0	50	CFAA	
O=C1CCCCCCCCCCC(=O)OCCO1	4794429	GJJSUPSPZIZYPM-UHFFFAOYSA-N	256.342	2.987	0	50	CFAA	biogenic
CCCn1ncc(CN(C)C[C@@H](O)c2ccccc2)c1C	215703756	PLLHARMIDSTDHI-QGZVFWFLSA-N	287.407	2.767	0	50	CFAA	
C[C@H]1OCC[C@@H]1NC[C@H]1CCO[C@@H]1c1ccccc1	328621979	IEANYVSFELAXQZ-DMRZNYOFSA-N	261.365	2.531	0	50	CFAA	
CCOc1cc(N2CCC[C@@H]2c2ccco2)ncn1	124848471	RLBJUSDPXAUIPQ-LLVKDONJSA-N	259.309	2.810	0	50	CFAA	
Cc1noc2nc(C(C)C)cc(C(=O)NC3CC3)c12	36360357	NAQQOVSPTJKIQS-UHFFFAOYSA-N	259.309	2.547	0	50	CFAA	
C[C@@H]1OCC[C@H]1S(=O)(=O)Cc1c(F)cccc1Cl	126250122	ITPHFOKUHBTENX-QPUJVOFHSA-N	292.759	2.571	0	50	CFAA	
Clc1ccc(CN2CCO[C@H](c3cccnc3)C2)o1	215632659	KIFUDLDLUMRXMR-ZDUSSCGKSA-N	278.739	2.902	0	50	CFAA	
Cc1nnc([C@@H]2CN(CC(C(C)C)C(C)C)CCO2)o1	375312144	YXYHOULVKQEDTB-AWEZNQCLSA-N	281.400	2.680	0	50	CFAA	
CCCC(=O)N1CC[C@H](Cc2cccc(C(=O)O)c2)C1	72151098	PBDMCWGBRJPVDY-CYBMUJFWSA-N	275.348	2.576	0	50	CFAA	
Cn1nc(CC(=O)N[C@@H]2CC23CCCC3)c2ccccc21	335538541	FKEBESOZSUCSRS-OAHLLOKOSA-N	283.375	2.565	0	50	CFAA	
O=C(c1ccc(-c2ccncc2F)nc1)N1CCCCC1	426525812	FGEUBLXIZBBJHZ-UHFFFAOYSA-N	285.322	2.909	0	50	CFAA	
COc1cc(C)c(-c2ccc(N3CCOCC3)cc2)cn1	426490638	UABWCWVJOIBKTM-UHFFFAOYSA-N	284.359	2.902	0	50	CFAA	
COc1ncc(Cl)c(Br)c1OC	226160994	DHDQCUSMGLVXTF-UHFFFAOYSA-N	252.495	2.515	0	50	CFAA	
O=C(N[C@@H]1COC2(CCCCC2)C1)c1nc2ccccc2[nH]1	426434133	QHUUTQWKFIYTIY-LBPRGKRZSA-N	299.374	2.785	0	50	CFAA	
CCNc1nnc(SCc2nccs2)s1	162271707	VTVNWQQHDQXFEA-UHFFFAOYSA-N	258.397	2.719	0	50	CFAA	
Cc1ncsc1CCN(C)[C@@H](C(=O)O)c1ccsc1	95380075	MZMSMDVRMBZGAL-GFCCVEGCSA-N	296.417	2.813	0	50	CFAA	
O=C(c1ccc(CN2CCCC2)o1)N1CCC(F)(F)CC1	97756512	ITZIGPONQOWNEQ-UHFFFAOYSA-N	298.333	2.747	0	50	CFAA	
c1ccc(-n2nc(C3CCOCC3)nc2[C@H]2CCCN2)cc1	97660581	PVLIKLJVAYKMGA-OAHLLOKOSA-N	298.390	2.586	0	50	CFAA	
Cc1cnc(NC[C@@H]2CCCN(Cc3ccco3)C2)nc1	95358844	GBHMOJKBNDCFRY-AWEZNQCLSA-N	286.379	2.702	0	50	CFAA	
CCSCC(=O)N(C)Cc1cc(C(C)C)no1	243932711	BYHJZGODXQLDCD-UHFFFAOYSA-N	256.371	2.510	0	50	CFAA	
Cc1ccc([C@@H](C)CCN2CCCC[C@H]2CO)o1	828710938	QFFWDZSLUXPINE-JSGCOSHPSA-N	251.370	2.928	0	50	CFAA	
CC[C@@H](NC(=O)c1ccnc(OC)c1)c1cccc(C)n1	584894600	XTXCPVXYJLPGSP-CYBMUJFWSA-N	285.347	2.675	0	50	CFAA	
c1ccc2c(c1)CC(N1CCC(Cn3ccnc3)CC1)C2	670444913	INGNRLUANISJJY-UHFFFAOYSA-N	281.403	2.763	0	50	CFAA	
CC[C@H](NC(=O)c1cnc(C)nc1)c1ccc(C)cc1	670467468	SSFIDLYFDMGINY-HNNXBMFYSA-N	269.348	2.975	0	50	CFAA	
COc1cc(Cl)c(CN2CCC[C@H](O)CC2)c(OC)c1	670445971	QVNDJRFUODKEHN-NSHDSACASA-N	299.798	2.704	0	50	CFAA	
O=C(N=c1cc[nH]cc1)N1CC=CC12CCCCC2	685945060	RIKKMKJKJWUKFX-UHFFFAOYSA-N	257.337	2.610	0	50	CFAA	
O=C(OCc1nc(C2CCCC2)no1)C1CCCC1	751620365	ZVZAOCDQCRAGAJ-UHFFFAOYSA-N	264.325	2.961	0	50	CFAA	
CCc1nc2cc(F)ccc2cc1C(=O)NC1CC1	1875288668	UYKCOWGIAQBILZ-UHFFFAOYSA-N	258.296	2.829	0	50	CFAA	
O=C(c1ccc2nonc2c1)N1CC[C@H]2CCCC[C@H]2C1	1875266377	CNNYURYTXBAPAX-YPMHNXCESA-N	285.347	2.875	0	50	CFAA	
Cc1c(NCc2ccc(C(=O)O)o2)cccc1N(C)C	1875268588	CHKLWCDLCIHXOB-UHFFFAOYSA-N	274.320	2.964	0	50	CFAA	
O=S(=O)(Nc1cncc(C(F)F)c1)c1ccccc1	1875359814	QLKYHSFORRMAEA-UHFFFAOYSA-N	284.287	2.820	0	50	CFAA	
Cc1ccoc1C(=O)NC[C@H]1CCCN(c2ccncc2)C1	952968261	FLJMTHQNAJDQOX-CQSZACIVSA-N	299.374	2.629	0	50	CFAA	
CCCc1cc(CN[C@@H](C)Cn2ccnc2CC)on1	952873098	GFDSDNIFPRRURZ-LBPRGKRZSA-N	276.384	2.564	0	50	CFAA	
CCc1[nH]nc(-c2ncnn2Cc2ccc(F)cc2)c1C	952869487	LXGLVEQAQIQXJV-UHFFFAOYSA-N	285.326	2.726	0	50	CFAA	
C[C@H]1CCc2[nH]nc(C(=O)Nc3cc4cc[nH]c4cn3)c2C1	898431510	OXJNHAPJLYJYFO-VIFPVBQESA-N	295.346	2.663	0	50	CFAA	
Cc1cc(N2CCC(O)(c3ccccc3)CC2)ccn1	186338191	KDAFUFREIHYOID-UHFFFAOYSA-N	268.360	2.878	0	50	CFAA	
Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CCS[C@H](C)CC1	277401335	GYURISNNBXGVSH-GHMZBOCLSA-N	295.452	2.559	0	50	CFAA	
CC[C@@H](c1ccccc1)c1nnc2n1C[C@@H](C(=O)OC)CC2	601044494	OTYJENIYSGLOEG-KBPBESRZSA-N	299.374	2.555	0	50	CFAA	
C1CCC(CCCN2CCC3(C2)OCCO3)CC1	225638557	OTOQKIPYSCIPAV-UHFFFAOYSA-N	253.386	2.796	0	50	CFAA	
Cc1occc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1	193804489	WOQGUHQPUKEUCQ-MRXNPFEDSA-N	298.386	2.840	0	50	CFAA	
CCn1cc(NC(=O)Nc2nnc(C(C)(C)C)s2)cn1	194307249	DWGWNJMUNHCRPK-UHFFFAOYSA-N	294.384	2.696	0	50	CFAA	
CO[C@H]1CCN(c2cc(C(F)(F)F)cc(C)n2)C1	663690204	OWTLOQBQIXPOFX-JTQLQIEISA-N	260.259	2.634	0	50	CFAA	
CCc1ccc(N2CCN([C@H](C)c3ncccn3)CC2)cc1	585120744	IQMIPQQNKXXYIX-OAHLLOKOSA-N	296.418	2.922	0	50	CFAA	
CCc1noc(NC(=O)CCc2scnc2C)c1C	1529104640	RHTRYVVYUJSWTR-UHFFFAOYSA-N	279.365	2.882	0	50	CFAA	
CC(C)(C)OC(=O)N1C=C(c2cnc(N)nc2)CCCC1	1616034685	LVWBLGPULBUDNY-UHFFFAOYSA-N	290.367	2.821	0	50	CFAA	
O[C@H]1CN(Cc2ccc(-c3ccccc3F)o2)C[C@@H]1F	1616123000	KQIVBPFPIBNPCW-KBPBESRZSA-N	279.286	2.600	0	50	CFAA	
c1cn(CC[C@@H]2CCCOC2)c(-c2cnsc2)n1	1857674967	FSWSALSARFQKIH-NSHDSACASA-N	263.366	2.823	0	50	CFAA	
CN(Cc1ccc2ncccc2c1)C[C@@H]1CCC(=O)N(C)C1	1772817273	ATFSVYUEKPFQHB-HNNXBMFYSA-N	297.402	2.535	0	50	CFAA	
CCc1nc(-c2cncc(Cl)c2)n([C@@H]2CCOC2)n1	1772813459	BDJZOGSHFGQFCE-LLVKDONJSA-N	278.743	2.517	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)c1ccc3ncsc3c1)C2	1772815752	VDVVQLGXTKDIGA-QMTHXVAHSA-N	258.346	2.778	0	50	CFAA	
Oc1cc(C2CCN(c3ncc(Cl)cn3)CC2)ccn1	1772810179	IVUBTGRSDXMOST-UHFFFAOYSA-N	290.754	2.615	0	50	CFAA	
Cc1cc(S(=O)(=O)NCc2cccnc2)ccc1Cl	5739871	LJULECKQCTUCCJ-UHFFFAOYSA-N	296.779	2.522	0	50	CFAA	
CC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1C	19814073	ISNGESUUTOQZEP-UHFFFAOYSA-N	269.226	2.797	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3cccc(F)c3C(=O)O)cc2)CN1	1875243865	BPODUCLIEDTICG-LBPRGKRZSA-N	299.301	2.794	0	50	CFAA	
Cc1nc2c(NC(=O)c3cc4ccccc4[nH]3)cccn2n1	1875243973	GSNHFOPOTRVTFM-UHFFFAOYSA-N	291.314	2.771	0	50	CFAA	
CN(C(=O)[C@H]1CC=CCC1)[C@H](C(=O)O)c1ccccc1	584908011	DFBLSHAZNNDITO-KBPBESRZSA-N	273.332	2.627	0	50	CFAA	
Cn1nc2c(c1CNc1nnc(C(C)(C)C)s1)CCC2	902041519	DZBFKGISQBYXIU-UHFFFAOYSA-N	291.424	2.670	0	50	CFAA	
O=C(O)[C@@H]1C[C@H](NC(=O)C2(C3CC3)CC2)c2ccccc21	902017085	NLMHHJSCQAGRHK-KGLIPLIRSA-N	285.343	2.606	0	50	CFAA	
CN1C(=O)CCC12CCN([C@H]1CCC(C)(C)C1)CC2	1258608970	PRZDGEZSJPSYAK-ZDUSSCGKSA-N	264.413	2.652	0	50	CFAA	
OCc1cc(NC[C@H]2CCCN(c3ccccc3)C2)ccn1	858520543	CTCRBKGEJDQQHX-OAHLLOKOSA-N	297.402	2.902	0	50	CFAA	
C[C@H](O)CN(Cc1c(Cl)cccc1Cl)C[C@@H](C)O	217030	BBIWYAAXGZOYKA-AOOOYVTPSA-N	292.206	2.557	0	50	CFAA	
CCn1c(C)nnc1CN[C@H]1CCCC[C@H]1C(F)(F)F	124626918	HECOFLBZNUJJST-MNOVXSKESA-N	290.333	2.817	0	50	CFAA	
C[C@H]1CCCN(C(=O)C2CCC(F)(F)CC2)[C@H]1C(=O)O	235621860	UZLPSHDWYUHFSC-GXSJLCMTSA-N	289.322	2.524	0	50	CFAA	
Oc1ccc(Cl)cc1CN[C@H]1c2ccccc2C[C@H]1O	238091822	WSRQOABYIPUFMX-CVEARBPZSA-N	289.762	2.794	0	50	CFAA	
CC(C)Cc1csc([C@@H]2CN3CCC[C@H]3CO2)n1	334343313	LXFMPHCEZLNORT-STQMWFEESA-N	266.410	2.877	0	50	CFAA	
Cc1ncn(CCN[C@@H](C)COc2ccccc2)c1C	670467448	NEQDOGDADAPHMZ-ZDUSSCGKSA-N	273.380	2.557	0	50	CFAA	
O=C1c2ccncc2C(=O)N1c1ccc(Cl)cc1	102071	NQYSZGBGRNRFED-UHFFFAOYSA-N	258.664	2.536	0	50	CFAA	
CCc1ccc2c(c1)[C@](O)(c1c[nH]c3ccccc13)C(=O)N2	4869027	WJDNDIGCYISUAZ-SFHVURJKSA-N	292.338	2.918	0	50	CFAA	
Cc1ccc2n(c1)cc(-c1ccc(C=O)cc1)[n+]2C	337606	UTNIRNKDFOQKDB-UHFFFAOYSA-N	251.309	2.552	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3cccc4[nH]ncc34)cc2)CN1	2325860977	AOCRTIUBBBDBHN-CYBMUJFWSA-N	277.327	2.833	0	50	CFAA	
Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1	37566	REFCMCLQZRSZCO-UHFFFAOYSA-N	267.328	2.963	0	50	CFAA	
COc1ccc(C(=O)Nc2cccc(C)c2C(=O)O)cc1	367700	BKECFGDNPCKWPB-UHFFFAOYSA-N	285.299	2.954	0	50	CFAA	
CC(C)(C)C(=O)c1ccc(C(=O)CCC(=O)O)cc1	399039	GMRSSWAUSSDQTR-UHFFFAOYSA-N	262.305	2.963	0	50	CFAA	
C[C@H]1CCCC[C@H]1NC(=O)c1nc2ccccc2[nH]1	1446484	NVWOXFZRJYGRNA-WDEREUQCSA-N	257.337	2.871	0	50	CFAA	
CC1=CC(C)(C)N2C(=O)C(=O)c3c4c(cc1c32)CCC4	2133037	PZCWTSLIEMAILV-UHFFFAOYSA-N	267.328	2.900	0	50	CFAA	biogenic
COc1ccc(C)cc1NC(=O)c1c(Cl)cnn1C	2763572	IIBNVYPQKCVSHE-UHFFFAOYSA-N	279.727	2.643	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(F)c1	2859072	NTIQNFQSJKXPSY-UHFFFAOYSA-N	288.278	2.876	0	50	CFAA	
Cc1nc2ccnn2c(NCc2cc(C(C)(C)C)n[nH]2)c1C	2356167180	ULGORYFDSJNLQU-UHFFFAOYSA-N	298.394	2.979	0	50	CFAA	
COCCNC(=O)c1cccc(OCc2ccccc2)c1	6697251	APTMDONDSRQSKW-UHFFFAOYSA-N	285.343	2.642	0	50	CFAA	
CC[C@@H]1CCC=C1[C@]1(O)C[C@H]2C=C[C@H]1C2(OC)OC	101002753	OTHLHDVSQDBATL-QHSBEEBCSA-N	264.365	2.659	0	50	CFAA	
Cc1sc2ncnc(N(C)CCc3cn[nH]c3)c2c1C	67868137	OYNWHFKJSXYKOU-UHFFFAOYSA-N	287.392	2.710	0	50	CFAA	
Cc1cc(F)c(F)cc1I	65356631	KYUXXMQGXARMEB-UHFFFAOYSA-N	254.017	2.878	0	50	CFAA	
CO[C@@H]1C[C@@H]2C[C@@H](Nc3cnn(CC(F)F)c3)C[C@@H]2C1	424278503	FEOGMASMSAHWEA-SNGHVFKGSA-N	285.338	2.764	0	50	CFAA	
O=C(Nc1nccs1)c1ccc([C@H]2CCCN2)s1	23311631	ARMSMQUKQFMFLA-MRVPVSSYSA-N	279.390	2.881	0	50	CFAA	
CC(C)Cc1cc(CNC2CSCCSC2)no1	67739684	ZDFYXOAFIAUMJR-UHFFFAOYSA-N	286.466	2.811	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@H](C)c1cccc(F)c1	173118756	YJRNBKKVCUEYOH-MRVPVSSYSA-N	261.300	2.908	0	50	CFAA	
CCn1cc(Cl)c(C(=O)N2CCCC[C@@H]2C)n1	2779562	UIJIEINBJPVKPO-VIFPVBQESA-N	255.749	2.571	0	50	CFAA	
Cc1ccc(C)c([C@@H]2CN(CCCC(=O)O)[C@H](C)CO2)c1	173884607	LJBWRFFMCXFWMP-ZBFHGGJFSA-N	291.391	2.930	0	50	CFAA	
O=C(c1ncccc1O)N1CCC[C@@H]1Cc1ccccc1	153523367	LOGSOEZGFVYYBM-CQSZACIVSA-N	282.343	2.635	0	50	CFAA	
CN(Cc1cc(-c2ccncc2)no1)C(=O)c1ccoc1	77488522	IKMCRWYYXAVULK-UHFFFAOYSA-N	283.287	2.602	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1	363616521	CARKLQZZNUFJQO-WBMJQRKESA-N	290.382	2.562	0	50	CFAA	
CCc1ncc(CN(Cc2c(C)nn(C)c2C)C2CC2)cn1	219715774	LOIGWMXGCACAGM-UHFFFAOYSA-N	299.422	2.554	0	50	CFAA	
CCCc1nc(-c2noc([C@@H]3CCCCO3)n2)co1	289129663	MYSHDLXWWUWUNL-JTQLQIEISA-N	263.297	2.919	0	50	CFAA	
CC(C)Oc1ccc([C@@H](C)NC(=O)c2cn(C)cn2)cc1	179452971	AUFARQKYCGVUAV-GFCCVEGCSA-N	287.363	2.698	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)c1ccc(-c2ccccc2)[nH]1	177889721	KVFSHDDVJOARET-OAHLLOKOSA-N	298.342	2.761	0	50	CFAA	
C[C@H]1CCCC[C@@H]1n1ccc2c(cnc3ccnn32)c1=O	40387551	ZHYBNBSWRSMHFG-AAEUAGOBSA-N	282.347	2.795	0	50	CFAA	
CCCc1cc(C(=O)NCCSC(F)(F)F)no1	82119931	YJUHSNDVVIPVAG-UHFFFAOYSA-N	282.287	2.610	0	50	CFAA	
CSCCC(=O)NCc1cccc(CN2CCCC2)c1	192897118	PCHKZVUMDKVVKX-UHFFFAOYSA-N	292.448	2.652	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCS(=O)(=O)C(C)(C)C1	179990161	GIJPFYRZPZUONI-SDNWHVSQSA-N	293.432	2.599	0	50	CFAA	
Cc1ccc(CN(C)c2cc([C@@H]3CCOC3)ncn2)o1	426658229	MFSKKYJDBPUAMJ-GFCCVEGCSA-N	273.336	2.518	0	50	CFAA	
COCCNC(=O)c1ccc(-c2cscc2C)o1	426388415	NZXKIBYMKBSWTB-UHFFFAOYSA-N	265.334	2.693	0	50	CFAA	
COc1cc(C(F)(F)F)cnc1Br	238337225	PVJRRNYNELCRGK-UHFFFAOYSA-N	256.021	2.872	0	50	CFAA	
Cc1ccc(CN(C)Cc2nc([C@@H]3CCOC3)no2)cc1	96179652	QRRTWAWNBAGSCS-CQSZACIVSA-N	287.363	2.514	0	50	CFAA	
C[C@H]1C[C@H](c2cccc(F)c2)N(CCC(=O)O)C1	237574144	WYFZKBIDUWYQAQ-GXFFZTMASA-N	251.301	2.683	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1cccnc1NC	97772751	SHNOMOHJYVNFPF-CQSZACIVSA-N	284.363	2.742	0	50	CFAA	
CCNc1ccc(CC[C@H]2COc3ccccc3O2)nn1	243893739	ATMMLGRLHIKQEF-ZDUSSCGKSA-N	285.347	2.681	0	50	CFAA	
O=C(CCCc1ccccc1)NCC[C@H]1CCOC1	344286328	GFCKFMQSMWIJAC-HNNXBMFYSA-N	261.365	2.552	0	50	CFAA	
CSCc1noc(CN(Cc2nccs2)C2CC2)n1	252506920	WDGRCUQXOFBXCZ-UHFFFAOYSA-N	296.421	2.554	0	50	CFAA	
COc1cccc(S(=O)(=O)Nc2ccc(C)c(F)c2)c1	252490214	KMFJFLMTKMAMDV-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
C[C@H]1CCCCN1C[C@H]1CCCN(c2ncc(F)cn2)C1	269470308	IUVKFZVETVUELB-UONOGXRCSA-N	292.402	2.707	0	50	CFAA	
CCn1c(C)cc2cc(NC(=O)c3cncn3C)ccc21	823582677	YWUBCDQXMNXRFT-UHFFFAOYSA-N	282.347	2.955	0	50	CFAA	
O=C(C[C@@H](Cc1ccccc1)c1ccco1)N1CCOCC1	827968281	MNGVTXHMJUJVLX-MRXNPFEDSA-N	299.370	2.855	0	50	CFAA	
COc1cc2c(cc1CN(C)C[C@@H]1CCOC1)CCC2	824616752	YXIILFMGOQXAJF-ZDUSSCGKSA-N	275.392	2.652	0	50	CFAA	
CC[C@H](NC1CCN(C(C)=O)CC1)c1nc(C)c(C)s1	670460693	RGMYYTNPSMNMQV-AWEZNQCLSA-N	295.452	2.812	0	50	CFAA	
C=CC(=O)N[C@H](C)c1ccc(-n2nc(C)cc2C)c(F)c1	1875366739	IYMBDAHHJZZZFW-GFCCVEGCSA-N	287.338	2.991	0	50	CFAA	
Cc1cc(F)ncc1Cn1ccnc1-c1ccccn1	1875317946	HCUYDLVXWGEKTI-UHFFFAOYSA-N	268.295	2.836	0	50	CFAA	
Cc1cc(N2CCC[C@H](c3ccncc3)CC2)ncn1	952993521	IEAJBCGMVFTCOI-AWEZNQCLSA-N	268.364	2.954	0	50	CFAA	
Cc1cc(C)c(NC(=O)NC[C@H](O)c2ccco2)c(F)c1	1875264097	HWDKASWTXWHNMI-LBPRGKRZSA-N	292.310	2.891	0	50	CFAA	
C[C@H]1C[C@H](CNC(=O)c2cc3sccc3cn2)CCO1	1875294172	CFDQXNCPHHFQFC-WDEREUQCSA-N	290.388	2.841	0	50	CFAA	
CC[C@@H](C(=O)NC1(c2cc(F)ccc2F)CC1)N(C)CC	952970748	FIYTZJLZJYWCOM-AWEZNQCLSA-N	296.361	2.800	0	50	CFAA	
CC(C)n1cccc1CNC(=O)Cc1ccc2c(c1)CCO2	888105523	JVNGIDKNZGKJNX-UHFFFAOYSA-N	298.386	2.863	0	50	CFAA	
C=CC(=O)Nc1cn(C(C)C)nc1OCCC(F)(F)F	1775997683	PCMRMOOVNSJOHZ-UHFFFAOYSA-N	291.273	2.920	0	50	CFAA	
Fc1ccc(Cl)c(CN2CCO[C@@H]([C@H]3CCCO3)C2)c1	249418095	ZYYRNWLDZGRIMC-HUUCEWRRSA-N	299.773	2.859	0	50	CFAA	
CCCc1cc(C(=O)N[C@H]2C[C@H]3OCC[C@@H]23)cs1	1565506229	GVQCEDYVWSAZOZ-RWMBFGLXSA-N	265.378	2.608	0	50	CFAA	
CC1(C)CC[C@H]1NS(=O)(=O)c1cccc(Cl)c1O	1364842419	XUYNLYMJMNCXBY-SNVBAGLBSA-N	289.784	2.513	0	50	CFAA	
C[C@H](CN)N(C)C(=O)[C@H]1C[C@@H]1c1cccc2ccccc12	170048370	OPKQTCSVNAYIHM-JLZZUVOBSA-N	282.387	2.749	0	50	CFAA	
COC(=O)c1cccc(NC(=O)c2cc(C)oc2C)c1N	170619906	QOFYCJCRPVYNDX-UHFFFAOYSA-N	288.303	2.518	0	50	CFAA	
Fc1cc(Cl)ccc1CN1CCO[C@H]([C@@H]2CCCO2)C1	189077975	LSBILZXLXRHWOA-GJZGRUSLSA-N	299.773	2.859	0	50	CFAA	
CC[C@H](C)N(C)CCN[C@@H]1[C@H]2CCO[C@H]2C12CCCC2	194018648	HRFBMPZCSBIENV-ZJIFWQFVSA-N	280.456	2.654	0	50	CFAA	
COc1ccccc1C[C@@H]1CCCN1Cc1nccn1C	195515420	XRWJUCOMPWDIPV-HNNXBMFYSA-N	285.391	2.636	0	50	CFAA	
c1ccc(N2CC[C@@H](N3CC(c4ccccn4)C3)C2)cc1	1506400433	VDLWQUNTPJPHOP-QGZVFWFLSA-N	279.387	2.760	0	50	CFAA	
O=C(/C=C/c1cc(CO)cs1)N1C[C@H]2CCC[C@H](C2)C1	1506408162	VFGFQTBUTRCEGZ-GHEOONOUSA-N	291.416	2.902	0	50	CFAA	
O[C@H]1CN(C2CCCC2)CC[C@@H]1c1ccc2c(c1)OCO2	212643306	WWTQEULYIDRXRP-CABCVRRESA-N	289.375	2.508	0	50	CFAA	
CCc1ccc([C@@H]2CCCN2C(=O)C[C@H](C)OC)o1	363176047	DWWQUOANZNAZES-AAEUAGOBSA-N	265.353	2.931	0	50	CFAA	
COCc1ccc(S(=O)(=O)[C@H](C)c2ccccn2)cc1	1615831234	MAFQHJVELROXMY-GFCCVEGCSA-N	291.372	2.763	0	50	CFAA	
CCNCC[C@@H]1CCC(=O)N1C[C@@H](C)c1ccccc1	14967645	WMGSOPJTXJGKJJ-ZBFHGGJFSA-N	274.408	2.781	0	50	CFAA	
COC(=O)c1cc(N)c2c(c1)Oc1ccccc1O2	15107285	MCUGQTUEXRHMCZ-UHFFFAOYSA-N	257.245	2.953	0	50	CFAA	
CC(C)c1nnc(N2CCC(c3ccn[nH]3)CC2)s1	153392743	PFKCVEAEGYLPPY-UHFFFAOYSA-N	277.397	2.769	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O	859368	RHXSPRBJLXYTDA-CYBMUJFWSA-N	277.364	2.823	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@H](O)C1	2391746	HWNKSGVMOCONJS-UONOGXRCSA-N	277.364	2.772	0	50	CFAA	in-vitro
Nc1ccc(OC(F)(F)F)c(Br)c1	2556420	RAQMUBDHNKQNTD-UHFFFAOYSA-N	256.021	2.930	0	50	CFAA	biogenic,in-vitro
CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1	2524873	ISQYBMUDGXFHAF-UHFFFAOYSA-N	261.277	2.521	0	50	CFAA	in-vitro
O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1	264127345	OQRGQRVAYBEWJZ-KBPBESRZSA-N	269.348	2.859	0	50	CFAA	
C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C	30	NARHAGIVSFTMIG-HNNXBMFYSA-N	296.414	2.798	0	50	CFAA	biogenic,in-man
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCC(F)(F)F	225389660	RWGDJTWLBZXUEX-GUBZILKMSA-N	293.285	2.573	0	50	CFAA	
COc1ccc(CN[C@@H](C)C(C)(C)OC)cc1F	252493998	NIHKXXDHJMFQDU-JTQLQIEISA-N	255.333	2.737	0	50	CFAA	
O=C(O)CC1CC(Nc2nccc3ccccc23)C1	718136391	AZQKYVCJYZOHFC-UHFFFAOYSA-N	256.305	2.900	0	50	CFAA	
Fc1cccc(Cn2cc(-c3cc[nH]n3)cn2)c1F	2325826047	NASWEZMSFCLBII-UHFFFAOYSA-N	260.247	2.600	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)C(=S)NCc1ccco1	31525	QDAKSWLQXNGQOB-UHFFFAOYSA-N	294.763	2.989	0	50	CFAA	
Cc1ccc(O)c(C2=NCCNC(C(F)(F)F)=C2)c1	60980	USZCOHZCBBWVJT-UHFFFAOYSA-N	270.254	2.539	0	50	CFAA	
Cn1nc(-c2ccc(CO)s2)cc1C(F)(F)F	161937	RJIIPCWLMHMXQA-UHFFFAOYSA-N	262.256	2.660	0	50	CFAA	
O=c1c2ccccc2c(O)nn1-c1cccc2cccnc12	175229	MYXBMYBGVJKMLV-UHFFFAOYSA-N	289.294	2.640	0	50	CFAA	
COc1ccccc1CC(=O)NCc1ccc(F)cc1	311503	REQBEFZUOLMISJ-UHFFFAOYSA-N	273.307	2.693	0	50	CFAA	
Cc1occc1C(=O)Nc1sc(C)c(C)c1C(N)=O	375700	HTDOUMYNWZEHOP-UHFFFAOYSA-N	278.333	2.618	0	50	CFAA	
O=C(C[C@H]1OC(=O)c2ccccc21)c1ccncc1	408350	XRYVIRTWMRNYIM-CQSZACIVSA-N	253.257	2.566	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)NCCCc2ccccc2)c1	1831405	DPAODGVETVJQEJ-UHFFFAOYSA-N	296.370	2.683	0	50	CFAA	
Fc1ccc([C@@H]2CCN2Cc2ccn3ncnc3c2)cc1	2356134265	GSJOJSMJILGDGC-HNNXBMFYSA-N	282.322	2.815	0	50	CFAA	
C=CC(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1	3065497	OUWXWVVNJUWRMD-UHFFFAOYSA-N	293.278	2.579	0	50	CFAA	
O=C(O)CCCOc1ccc(Br)cc1	3268114	CAYLTZLOXKEIFY-UHFFFAOYSA-N	259.099	2.693	0	50	CFAA	
Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2	4518237	ZYILFWKURBQMAR-UHFFFAOYSA-N	264.741	2.598	0	50	CFAA	
Cc1ccc(CCC(=O)NCCCN2CCCC2)cc1	10450169	BJXQMPADROZVDC-UHFFFAOYSA-N	274.408	2.530	0	50	CFAA	
Cc1ccc(C(=O)O)cc1NC(=O)Cc1cccs1	10778586	BTQSCGUAVSVSMQ-UHFFFAOYSA-N	275.329	2.936	0	50	CFAA	
Cc1cnn([C@@H](C)C2CC2)c1NC(=O)c1ccncc1	55393005	RIZRNNBETRHZFB-NSHDSACASA-N	270.336	2.810	0	50	CFAA	
CCOC(=O)C[C@H](N)c1cc(Br)ccc1F	57353619	NAXBLKVTPPYSPU-JTQLQIEISA-N	290.132	2.541	0	50	CFAA	
COc1cc(OC)nc(-c2cccc3ncccc23)n1	20450696	PISFVHBNASAIAZ-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
c1csc(CNc2cc(N[C@@H]3CCCOC3)ncn2)c1	328628086	GYPQFKGBNXHTHN-LLVKDONJSA-N	290.392	2.741	0	50	CFAA	
Cn1ccnc1CCNC(=O)c1cc2ccccc2s1	63487675	UQBCNGNEXFPROO-UHFFFAOYSA-N	285.372	2.607	0	50	CFAA	
Cc1ccc([C@@H]2CCCN2C(=O)c2ccn(C)n2)cc1	36620605	ABIOUOHRCANPTR-HNNXBMFYSA-N	269.348	2.706	0	50	CFAA	
CCCCN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1cccs1	2597332	AJRPBGRDGWLDOI-GXFFZTMASA-N	281.377	2.913	0	50	CFAA	
COc1ccccc1CC(=O)NCCc1ccccc1	2743379	CXBWJDPCOPPWKT-UHFFFAOYSA-N	269.344	2.597	0	50	CFAA	biogenic
C[C@@H]1C[C@@H](C)[C@@H](C(=O)Nc2ccncc2Br)O1	283426700	HASZJPIVGNOQFU-XLDPMVHQSA-N	299.168	2.596	0	50	CFAA	
COCCC[C@H]1CCCN(Cc2coc(C)n2)C1	77353971	UWYMGSOOVCGMIV-CYBMUJFWSA-N	252.358	2.622	0	50	CFAA	
O=C1N[C@H](c2ccccc2)O[C@@H]1C(Cl)(Cl)Cl	71771153	PDYMIJXOWSDEJC-CBAPKCEASA-N	280.538	2.570	0	50	CFAA	
C[C@H](Cc1ccc(O)cc1)NC(=O)N1CCC[C@@H]1C1CC1	363477502	XBRWCMIZLRUXHZ-MLGOLLRUSA-N	288.391	2.907	0	50	CFAA	
CS(=O)(=O)Nc1cccc(OCCc2ccccc2)c1	71375772	XPNJRRSKMYEMRH-UHFFFAOYSA-N	291.372	2.680	0	50	CFAA	
CC[C@H](NC(=O)c1cnoc1C)c1nc(C)c(C)s1	218826638	MEDOOLYIGKNGAC-NSHDSACASA-N	279.365	2.937	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)no1)Cc1nccn1C	72153946	PUQKOKXKOUBLBD-UHFFFAOYSA-N	282.347	2.707	0	50	CFAA	
COCCn1cc(CCCC(=O)O)c2ccccc21	37011336	OYUQOUNNXUNJJE-UHFFFAOYSA-N	261.321	2.695	0	50	CFAA	biogenic
CCn1cnnc1[C@H]1CCCN([C@@H](C)c2ncc(C)o2)C1	331812967	LPFMMVDEJLTEOQ-STQMWFEESA-N	289.383	2.535	0	50	CFAA	
CC1(C)C[C@]1(CNC(=O)c1cn[nH]c1)c1ccccc1	215797944	RGOMROBTNKESSR-INIZCTEOSA-N	269.348	2.507	0	50	CFAA	
O=C(NCc1nnc(-c2ccccc2)o1)c1ccsc1	216371055	JMJIKAMCCGEEIT-UHFFFAOYSA-N	285.328	2.728	0	50	CFAA	
C/C(=C\c1ccccc1)CN1C[C@H]2CCN(C)[C@H]2C1	334772781	VDNMTAYIROAGJF-KPJVXMDVSA-N	256.393	2.726	0	50	CFAA	
CO[C@@]12C=C[C@@H](CC1)C[C@@H]2S(=O)(=O)c1ccccc1	39247180	NHTANUICPUWETB-QEJZJMRPSA-N	278.373	2.584	0	50	CFAA	
CC(C)Cn1cc(NC2CCC3(CC2)OCCO3)cn1	157474490	OAKSBFDKXUWZLS-UHFFFAOYSA-N	279.384	2.637	0	50	CFAA	
CC(C)(C)OC(=O)c1ccc(Br)cc1N	37742598	AYIGCFIMJCFNOR-UHFFFAOYSA-N	272.142	2.987	0	50	CFAA	
CC(C)c1nccn1[C@H](C)C(=O)N1CC(c2ccncc2)C1	72161721	CSUMGSBNKUUYMQ-CYBMUJFWSA-N	298.390	2.589	0	50	CFAA	
Cn1cncc1C(=O)N1CCC[C@H]1c1ccc(F)cc1	289010659	AARRZHBICJXOTQ-ZDUSSCGKSA-N	273.311	2.537	0	50	CFAA	
O=C1CCC[C@H](Cc2nc(-c3cccc(Cl)c3)no2)N1	289845576	URHOARWDZWXQPU-LLVKDONJSA-N	291.738	2.601	0	50	CFAA	
OCCCCc1ccc(O[C@@H]2CCCCO2)cc1	220192332	QMVFYJXQJUCESP-OAHLLOKOSA-N	250.338	2.907	0	50	CFAA	
Cc1nc(CN2C[C@H](c3ccccc3)C(C)(C)C2)n[nH]1	426518314	LKWQDQZWHSGGKG-CQSZACIVSA-N	270.380	2.739	0	50	CFAA	
CC(C)n1nc(C2CC2)nc1-c1ccccc1-c1nnn[nH]1	96151444	JPNWHWGKTCZKEK-UHFFFAOYSA-N	295.350	2.584	0	50	CFAA	
CC(C)c1cccc(NC(=O)NCCc2ccnn2C)c1	97814981	AGSZDEJUSXMULT-UHFFFAOYSA-N	286.379	2.908	0	50	CFAA	
CSc1ccccc1[C@@H](C(=O)O)N1CCSCC1	95364163	AULLIUPZYXAMKQ-LBPRGKRZSA-N	283.418	2.583	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(c2ccc(Br)cn2)C1	296141979	XFIWTHBERHBYRS-NSHDSACASA-N	299.212	2.831	0	50	CFAA	
CCOC(=O)[C@@H](c1cccs1)N1CCCCC1	96026394	ZLMIKLPZWQLJDK-GFCCVEGCSA-N	253.367	2.838	0	50	CFAA	
COc1cnccc1-c1cc(OC)c(OC)c(OC)c1	1239642240	MXUPMMJKYLKMQL-UHFFFAOYSA-N	275.304	2.783	0	50	CFAA	
CC(C)N[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1	238156729	DGOMFIXMWCIEBX-HAQNSBGRSA-N	256.390	2.820	0	50	CFAA	
CO[C@H]1CCCN(Cc2cncn2C2CCCCC2)C1	243957116	CFZLCLKTHNMEAP-INIZCTEOSA-N	277.412	2.999	0	50	CFAA	
Cc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C32CC2)c1	259591419	YOMKQGJRHFMRFI-APIJFGDWSA-N	297.354	2.847	0	50	CFAA	
CC[C@@H](NC(=O)CCc1cc(Cl)no1)c1ccccn1	534586336	ICNSYCASLUGYMS-LLVKDONJSA-N	293.754	2.923	0	50	CFAA	
COc1ccc(NC(=O)N2CC=C(C)CC2)cc1OC	270110167	KIQLQHNVAKQSAS-UHFFFAOYSA-N	276.336	2.888	0	50	CFAA	
COC(C)(C)C[C@H](C)NCC1CCN(CC2CC2)CC1	824250074	GDAQNJZZSPDFPR-AWEZNQCLSA-N	282.472	2.902	0	50	CFAA	
c1cnc(NCC2(N3CCCCC3)CCCC2)cn1	820414111	ADQJDBXPQHMFKF-UHFFFAOYSA-N	260.385	2.687	0	50	CFAA	
COc1cc2c(cc1CN(C)C[C@H]1CCOC1)CCC2	824616751	YXIILFMGOQXAJF-CYBMUJFWSA-N	275.392	2.652	0	50	CFAA	
CC(C)n1ncnc1-c1cc(-c2ccccc2)n(C)n1	670461915	MIKKBNUSJPXAFA-UHFFFAOYSA-N	267.336	2.927	0	50	CFAA	
Cc1cc(C(=O)NC(C)(C)CC(C)C)c(O)nc1C	670470002	PDKYAUFQBSPPLQ-UHFFFAOYSA-N	264.369	2.959	0	50	CFAA	
CC(C)[C@](NC(=O)OC(C)(C)C)(C(=O)O)C(F)(F)F	1772715679	ODKSBJPBOVJHKZ-JTQLQIEISA-N	285.262	2.553	0	50	CFAA	
CC(C)(C)[C@H]1CCN(C(=O)CCc2ccsc2)C[C@@H]1O	272048799	DNQHFEDVQWLEIS-KBPBESRZSA-N	295.448	2.936	0	50	CFAA	
O=C(O)c1cc(Br)cc(Cl)c1F	75852038	UORGWZXBZZYVLS-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
Cc1cc(C(=O)NC2(C)CCCC2)nc(C(F)(F)F)n1	275032744	SUYQQOFWFDOIRT-UHFFFAOYSA-N	287.285	2.866	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1C(=O)Nc1ccc(OC)nc1C	277697583	QYXJAHOFVUANAP-WCQYABFASA-N	278.352	2.542	0	50	CFAA	
CCCCc1nnc(NCc2cccc(OCC)n2)o1	170592342	LBCJTMVNDPXBLD-UHFFFAOYSA-N	276.340	2.818	0	50	CFAA	
C[C@@H](NC(=O)CC1=CCCCC1)c1nnc2ccccn12	170942934	MSCVFMDDRNVYMC-GFCCVEGCSA-N	284.363	2.797	0	50	CFAA	
C[C@@H]1CCC[C@@H](NC(=O)C(C)(C)c2cnc[nH]2)[C@@H]1C	408268743	DPMIMLZCMJDXCA-IJLUTSLNSA-N	263.385	2.628	0	50	CFAA	
Cc1ccc(CC(=O)OCc2nc(C)c(C)o2)c(Cl)n1	585082942	YMWUILSLGFBTIC-UHFFFAOYSA-N	294.738	2.934	0	50	CFAA	
C[C@@H]1C[C@H]1c1nc(-c2nnc(-c3ccccc3)o2)no1	225557430	YFSNLQRFAHMADL-PSASIEDQSA-N	268.276	2.910	0	50	CFAA	
CCOCC(=O)N1CCC[C@H](c2cc(F)ccc2F)C1	191214001	WXRPMMXWHDUJTH-NSHDSACASA-N	283.318	2.707	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NC1(c2nnc[nH]2)CCC1	194294279	CWRMNYCLULAVTA-UHFFFAOYSA-N	290.754	2.576	0	50	CFAA	
O[C@@H](CNc1cccnn1)c1cc2ccccc2s1	757784541	GEGYGVBSKJADEE-NSHDSACASA-N	271.345	2.837	0	50	CFAA	
c1ncn(Cc2ccc(CN[C@@H]3CCC[C@@H]4C[C@@H]43)cc2)n1	667775780	XDARUOOZXUQMSF-IXDOHACOSA-N	282.391	2.605	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1c(F)cc(OC)cc1F	1506428169	XTTJJHGCNXHBJV-UHFFFAOYSA-N	295.289	2.751	0	50	CFAA	
CC(=O)NC(C)(C)C[C@H](C)NCc1ccsc1	1506406440	KNIXPHYDDATLLY-JTQLQIEISA-N	254.399	2.531	0	50	CFAA	
Cc1nc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)sc1C	1529186959	NGEXVJZQHDXCAV-KPWCQOOUSA-N	280.437	2.741	0	50	CFAA	
Cc1cc(C)cc(CCNC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c1	110612596	SMLMLYCLDWHGDO-BZUAXINKSA-N	273.376	2.530	0	50	CFAA	
O=C(O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12	127870280	YAAQTJRXJDFALA-CMPLNLGQSA-N	267.122	2.738	0	50	CFAA	in-vitro
C=CC(=O)NCCSc1ccc(Br)cc1	1772718353	JWAAYVZEOYMJLU-UHFFFAOYSA-N	286.194	2.843	0	50	CFAA	
CC(C)c1ccc(OCc2nnc(S)n2C)cc1	5444192	FFVYNISIQOIZET-UHFFFAOYSA-N	263.366	2.806	0	50	CFAA	
O=C(COc1ccc(F)cc1F)NCc1cccs1	13324156	AURCRCJFVGNQBQ-UHFFFAOYSA-N	283.299	2.722	0	50	CFAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2ccn(C)c2C)no1	1857689637	UKVBUIZTXXSMEY-HNNXBMFYSA-N	287.363	2.997	0	50	CFAA	
CN1Cc2cc(-c3nn(C)c4ccc(F)cc34)ccc2C1=O	1875241357	VHCKPRCJQIFSIJ-UHFFFAOYSA-N	295.317	2.965	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O	225456020	FQDGSECUTICYFS-LLVKDONJSA-N	284.359	2.879	0	50	CFAA	
CCc1ccc(CNC(=O)NCc2ccncc2)cc1	252550010	RZCQVGRQSXBMLY-UHFFFAOYSA-N	269.348	2.643	0	50	CFAA	
O=C(CC[C@@H]1CCCO1)N1CCO[C@@H](c2cccs2)C1	161514186	WPLFBVFNWGVKQX-QWHCGFSZSA-N	295.404	2.607	0	50	CFAA	
Nc1nc(C2CC2)ncc1C(=O)OC/C=C/c1ccccc1	803706664	DOSRAOZMNHXYOS-QPJJXVBHSA-N	295.342	2.806	0	50	CFAA	
Cc1cccc(CN(CCO)Cc2ccccc2)c1	16663044	AXVURNBXWKLDHR-UHFFFAOYSA-N	255.361	2.990	0	50	CFAA	
CCC(F)(F)C(C)(C)CN[C@@H](C(N)=O)c1ccccc1	623350832	VGXRBMJMNVMBLH-GFCCVEGCSA-N	284.350	2.874	0	50	CFAA	
Cc1nc(C)c(CN2C(=O)CC3(CCCC3)CC2=O)s1	95520868	JIFRCKKLWZOYMM-UHFFFAOYSA-N	292.404	2.969	0	50	CFAA	
Cc1n[nH]cc1-c1noc(-c2cc(O)nc3ccccc23)n1	2325869402	LXQSJVMTDVSWFV-UHFFFAOYSA-N	293.286	2.689	0	50	CFAA	
COc1cc(I)c(OC)cc1C	83728	BNVXMDDALQKRFP-UHFFFAOYSA-N	278.089	2.617	0	50	CFAA	
O=C(N[C@@H]1CCSC1=O)c1c(Cl)cccc1Cl	184047	MCXPKQDEZHJHDJ-MRVPVSSYSA-N	290.171	2.755	0	50	CFAA	
Cc1nc2n(CC(=O)c3cccs3)c3ccccc3n2n1	268667	VRGSMHJDVCYAOP-UHFFFAOYSA-N	296.355	2.937	0	50	CFAA	
C[C@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccccc1	359147	YDVITOASLYPIJD-BLLLJJGKSA-N	283.327	2.704	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)Nc2nccs2)cc1	364528	NSJXRIXZTPRVAJ-SNVBAGLBSA-N	262.334	2.858	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2cccnc2)cc1OC	1055991	LJZKYDHYODZCBD-NSHDSACASA-N	286.331	2.590	0	50	CFAA	
CCCCNC(=O)c1ccccc1NC(=O)CCC	4839408	NVNAWLBCDPQXDH-UHFFFAOYSA-N	262.353	2.955	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccccc1F)[C@@H]1CCCO1	6729980	SYZPWLXGRNTCHD-SKDRFNHKSA-N	252.289	2.515	0	50	CFAA	
C[C@H](CC(=O)N1CCC[C@H]1[C@H]1CCCN1C)n1cccc1	248101017	DWKVCBYVJXQVEZ-OAGGEKHMSA-N	289.423	2.524	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	100590866	FYJHKRKDAHXMQJ-WDEREUQCSA-N	291.734	2.717	0	50	CFAA	
OC[C@@H](C[C@@H](O)c1ccccc1)Nc1ccccc1	22017388	BXDZWKOPJHTGKB-HZPDHXFCSA-N	257.333	2.583	0	50	CFAA	
CC[C@@H](C)NC(=O)C1CCN(Cc2ccc(F)cc2)CC1	20100467	SRJRALRJICYRJW-CYBMUJFWSA-N	292.398	2.952	0	50	CFAA	
Cc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N)cc1	22200442	RLAPHVKVTWWOCS-UONOGXRCSA-N	276.380	2.657	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cnsn2)[C@@H]2CCCC[C@@H]12	229360261	TVDWQNZNTCOJHF-JFGNBEQYSA-N	265.382	2.579	0	50	CFAA	
CC[C@H](C)[C@@H](C)NC(=O)NC[C@@H](O)c1cccs1	229734673	GWTLFBJJKGXBLT-HBNTYKKESA-N	270.398	2.515	0	50	CFAA	
c1ccc2[nH]c(N3CC[C@H](c4nc(C5CC5)no4)C3)nc2c1	425256866	SEGAKWUPTLVMIU-NSHDSACASA-N	295.346	2.817	0	50	CFAA	
CC(C)[C@@H]1CCC[C@H](NC(=O)c2ccncn2)CC1	332341080	PTKWSLQFWDAUDN-OLZOCXBDSA-N	261.369	2.811	0	50	CFAA	
Cc1ccccc1Cn1c(Cc2ccccc2F)n[nH]c1=O	67934925	GSTQOIPWLQWCNV-UHFFFAOYSA-N	297.333	2.658	0	50	CFAA	
CCc1nc(C)c(CN2CCCC[C@@H]2CCOC)[nH]1	65433514	PBWJYKGAYZSWDG-CYBMUJFWSA-N	265.401	2.672	0	50	CFAA	
C[C@@H](Cc1cn(Cc2csc(N)n2)nn1)c1ccccc1	67934115	JYGAVGBIVQYBPB-NSHDSACASA-N	299.403	2.711	0	50	CFAA	
COc1ccccc1-n1ccnc1C1CCN(C)CC1	67725594	HUQKAEYBZNAXAD-UHFFFAOYSA-N	271.364	2.690	0	50	CFAA	
CCCCNC(=O)Nc1cnn(Cc2ccc(F)cc2)c1	2089550	HPTVAVLIFHTXLC-UHFFFAOYSA-N	290.342	2.992	0	50	CFAA	
O=c1c2c(Cl)ccc(Cl)c2ncn1C1CCNCC1	32558273	DCGHMHKYZFRHPL-UHFFFAOYSA-N	298.173	2.628	0	50	CFAA	
CN(Cc1ccc2[nH]ccc2c1)Cc1cnccn1	215139888	NRKWBVPTQXPMPJ-UHFFFAOYSA-N	252.321	2.590	0	50	CFAA	
CC[C@@H]1CN(Cc2nnc(C)o2)c2ccccc2O1	173909575	UOTAFANGYOAXNA-LLVKDONJSA-N	259.309	2.556	0	50	CFAA	
Cn1c(CCCNC(=O)[C@H]2CC2(C)C)nc2ccccc21	129454090	TXEIXIMKPSFNJO-GFCCVEGCSA-N	285.391	2.668	0	50	CFAA	
C[C@H]1CCN(C(=O)N2CCc3ccsc3C2)C1	334246094	UGFGLBVDSRBREM-JTQLQIEISA-N	250.367	2.568	0	50	CFAA	
O=C(O)Cc1occc1C(=O)N1CCC2(CCCCC2)C1	314036291	ZDEFSFPRXRPJGI-UHFFFAOYSA-N	291.347	2.703	0	50	CFAA	
CC1(C)CC[C@@H](C(=O)N2CCC=C(c3ccncc3)C2)O1	285793928	MEMYASMZMVNHDY-HNNXBMFYSA-N	286.375	2.655	0	50	CFAA	
Cc1cc(-c2c(C)cc(O)cc2C)nc(N2CCOCC2)n1	426711291	KADPCGHOQHSMOI-UHFFFAOYSA-N	299.374	2.611	0	50	CFAA	
Cn1cc(Cl)cc1C(=O)N[C@@H]1COC2(CCCCC2)C1	426373631	OHVJGQYAVCNHPW-LBPRGKRZSA-N	296.798	2.900	0	50	CFAA	
Cc1cc(N2CCC(C3CCN(C)CC3)CC2)ccn1	96130326	HYLYNDOBKSBZQB-UHFFFAOYSA-N	273.424	2.948	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)C1	239025329	BKNOKSUCUYOJSB-IOXRHEGJSA-N	293.407	2.628	0	50	CFAA	
O=C(NCc1cccc2c1OCCCO2)[C@@H]1[C@H]2CCC[C@H]21	245289852	FRBDJZIKUSPEGQ-NHAGDIPZSA-N	287.359	2.510	0	50	CFAA	
Cc1ccc(-n2nc(NC(=O)[C@@H]3CCCOC3)cc2C)cc1	182895850	ZBQQQCSPDPJNNP-CQSZACIVSA-N	299.374	2.854	0	50	CFAA	
CC1(C)[C@H](NC(=O)C2CCCCCC2)[C@H]2CCO[C@H]21	607321184	JEZNKPNPEQSHMG-MGPQQGTHSA-N	265.397	2.887	0	50	CFAA	
N[C@H]1CC[C@H](NCc2cccc(Br)c2)CC1	255189628	RECRJJVTJWNRLB-JOCQHMNTSA-N	283.213	2.809	0	50	CFAA	
C=CC(=O)NC1(c2ccc(C(F)(F)F)cc2)CC1	863971087	DSTCOFQTYVGADQ-UHFFFAOYSA-N	255.239	2.997	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@H]3CC[C@@H](O)CC3)CC2)c1	534642927	CHDXWVQDOSPYND-IYBDPMFKSA-N	287.403	2.737	0	50	CFAA	
O=C(Nc1ccnn1C1CCCC1)c1cnc(C2CC2)nc1	822999161	DNRLSKLPYHZULS-UHFFFAOYSA-N	297.362	2.918	0	50	CFAA	
Cc1cccc([C@H]2CCCN(CCn3cnnc3C)C2)c1	670455271	MGPLORUSTVTQAH-KRWDZBQOSA-N	284.407	2.775	0	50	CFAA	
C[C@H](CCC(=O)N(C)Cc1cccc(O)c1)N1CCCC1	584899410	GDOIUXJONXSOJW-CQSZACIVSA-N	290.407	2.615	0	50	CFAA	
CCCN1CCC[C@H](c2nc(-c3ccncc3)no2)C1	952880411	AVPUFDCKDSXFDT-ZDUSSCGKSA-N	272.352	2.721	0	50	CFAA	
c1nc(NC[C@H]2CCOC2)cc(C2CCCCC2)n1	1775999492	SGPOWQLGPYLRFT-GFCCVEGCSA-N	261.369	2.973	0	50	CFAA	
Cc1noc(C)c1NC(=O)N(C[C@@H](C)O)C1CCCCC1	273396207	LWJJAAZKALRNNJ-SNVBAGLBSA-N	295.383	2.839	0	50	CFAA	
Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CCS[C@@H](C)CC1	277401346	GYURISNNBXGVSH-QWRGUYRKSA-N	295.452	2.559	0	50	CFAA	
Clc1cc(Br)ccc1N1CCOCC1	85210001	BVWSMUIJDFSXDG-UHFFFAOYSA-N	276.561	2.939	0	50	CFAA	in-vitro
Cc1cc(O)cc(C(=O)N[C@H](C)C[C@@H](O)c2ccco2)c1	170593231	DHKJHZPEHZGQTA-BXUZGUMPSA-N	289.331	2.536	0	50	CFAA	
CC[C@@H](C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1	634612421	YCRHSUDJJBJXNH-SSDOTTSWSA-N	286.257	2.634	0	50	CFAA	
Cc1nocc1NC(=O)N[C@@H](CCCO)c1ccccc1	585119405	GPBWGNFTCGLJDL-ZDUSSCGKSA-N	289.335	2.618	0	50	CFAA	
FCCCN1CCN(CCCc2ccccc2)CC1	585123540	PEQSHPDZSMCFAT-UHFFFAOYSA-N	264.388	2.596	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2N(C)CC(OC)OC	408514285	NGYFKQPGERPGNO-OAHLLOKOSA-N	279.380	2.623	0	50	CFAA	
CC[C@]1(CO)CCCN(C(=O)c2cc(CC(C)C)c[nH]2)C1	412266568	DWQWLAKWSPJKGO-KRWDZBQOSA-N	292.423	2.838	0	50	CFAA	
c1csc(CN2CCCC3(CCOCC3)C2)n1	97307735	WCVMFJYDYIGKHW-UHFFFAOYSA-N	252.383	2.536	0	50	CFAA	
CCCc1cnc(C)nc1NCc1cccc(CO)c1	1506431763	YDCPJTJEQMOGDN-UHFFFAOYSA-N	271.364	2.842	0	50	CFAA	
CCCc1nc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)cs1	214823851	IMHRSZOCKHXHIT-STQMWFEESA-N	294.420	2.879	0	50	CFAA	
C=CC(=O)NC[C@H](CC)Oc1ccccc1Cl	1120550074	VIUHPHOTIZGYRC-JTQLQIEISA-N	253.729	2.800	0	50	CFAA	
CCCN1CCN(Cc2sccc2C)CCC1=O	14989784	KSWSWGJMMSEIPL-UHFFFAOYSA-N	266.410	2.501	0	50	CFAA	
Cn1c(=N)n(CCOc2ccc(F)cc2)c2ccccc21	19952278	XHESDYVZQLPOPK-UHFFFAOYSA-N	285.322	2.677	0	50	CFAA	
Cc1nc2ccccc2cc1C(=O)N1CCC[C@H]([C@@H](C)N)C1	156433003	PUGJRUAHKRQRAK-DOMZBBRYSA-N	297.402	2.743	0	50	CFAA	
c1cc(-c2nccn2Cc2cscn2)n2nccc2c1	1857714466	AXXXGCUEXDKTAM-UHFFFAOYSA-N	281.344	2.703	0	50	CFAA	
O=C(NCc1ccc(F)c(F)c1)c1ccn2nccc2c1	1857727940	GRSUVCICCPCBCV-UHFFFAOYSA-N	287.269	2.543	0	50	CFAA	
CCOC(=O)N1CCC(NCc2ccccc2F)CC1	213278	HDVGOGPGMYFKBO-UHFFFAOYSA-N	280.343	2.536	0	50	CFAA	
CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccon2)C1	19229329	JNZUVHJWKMZQOP-GOSISDBHSA-N	299.418	2.814	0	50	CFAA	
CO[C@@](C)(c1noc(-c2ccc3nccn3c2)n1)C1CC1	810335343	QHKFWAVYYUTHRV-OAHLLOKOSA-N	284.319	2.656	0	50	CFAA	
COc1ccc(-c2cnn(C)c2CN)cc1C(F)(F)F	935619432	VXVDGURDJKKLBY-UHFFFAOYSA-N	285.269	2.573	0	50	CFAA	
c1ccc2oc(N[C@H]3CCN4CCCC[C@@H]34)nc2c1	225725273	IHURGJULAVSZMF-AAEUAGOBSA-N	257.337	2.867	0	50	CFAA	
CC(C)c1nnc(CN2CCO[C@@H](c3ccsc3)C2)o1	125964875	GKUQZVPUFAMHMR-GFCCVEGCSA-N	293.392	2.828	0	50	CFAA	
COC[C@H]1CCCN(C[C@@H](OC)c2ccccc2)C1	253393293	YZNGYNJFPLSVNR-GOEBONIOSA-N	263.381	2.733	0	50	CFAA	
CSC[C@@H]1CCCN(C(=O)c2ccccc2C(=O)O)C1	381221309	WJOMZMQKONULRA-LLVKDONJSA-N	293.388	2.600	0	50	CFAA	
Cn1nc(-c2ccc(-c3cn[nH]c3)cc2)nc1C1CC1	2100544669	DQBAPQQTNRKFTF-UHFFFAOYSA-N	265.320	2.750	0	50	CFAA	
O=C(NC[C@@H]1CCC2(CC2)C1)Nc1nccc2nccnc12	2325799690	PXVKLPAHDAVDKF-LLVKDONJSA-N	297.362	2.727	0	50	CFAA	
CC(C)C1(NC(=O)c2cnn(C(C)(C)C)c2)CCC1	2325802023	BQKWKXNBUYHNPU-UHFFFAOYSA-N	263.385	2.947	0	50	CFAA	
COc1ccccc1NS(=O)(=O)c1ccc(F)cc1	102400	VHJUURWVIKILKE-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1	174679	ALZBCKSEPHEUSU-UHFFFAOYSA-N	285.299	2.719	0	50	CFAA	
O=S(=O)(Nc1ccccc1F)c1cccs1	249355	MURSSUJNTVBYDK-UHFFFAOYSA-N	257.311	2.688	0	50	CFAA	
Cc1cccc(OCC(=O)NCCc2ccccc2)c1	362631	SNTMHZKUOVRGFW-UHFFFAOYSA-N	269.344	2.733	0	50	CFAA	
Cc1cccc(-n2c(S)nnc2-c2ccncc2)c1	365919	HWIVMSALCWVYRG-UHFFFAOYSA-N	268.345	2.926	0	50	CFAA	
C=Cc1cc(OC)c(OC)c(OC)c1[C@H](C)N(C)C	391672	JZHDOVIGNCGWQJ-JTQLQIEISA-N	265.353	2.978	0	50	CFAA	
NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2	482644	QLNSRKGIWCBRRR-UHFFFAOYSA-N	292.385	2.650	0	50	CFAA	
Cc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1	1054946	OQGWSDWUSRYBLX-UHFFFAOYSA-N	278.739	2.917	0	50	CFAA	
C[C@H]1CN(c2ccc(C(F)(F)F)cc2N)C[C@@H](C)O1	1441288	XQKLHCUNXVTWAH-DTORHVGOSA-N	274.286	2.901	0	50	CFAA	
Cc1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)cc1	2958226	YREUTILIGOEXID-UHFFFAOYSA-N	282.343	2.558	0	50	CFAA	
CC(C)C/C=C(\CN1C[C@@H]2CNC(=O)[C@@H]2C1)c1ccccc1	2356168209	UJCFTTULGBBONW-TWJXQGKBSA-N	298.430	2.794	0	50	CFAA	
Cc1cc(F)ccc1CN1CCOCC(F)(F)C1	344122125	PRRXQGDJRFCWJJ-UHFFFAOYSA-N	259.271	2.602	0	50	CFAA	
O=C(/N=c1\nc2ccccn2s1)c1ccccc1Cl	100301521	KFUXPASBWYOWFG-DTQAZKPQSA-N	289.747	2.790	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1CC=CCC1)c1nc(-c2ccncc2)no1	20210786	HHTJZUXUCYWCII-YPMHNXCESA-N	298.346	2.665	0	50	CFAA	
CC[C@H](Oc1cccc(C)c1)C(=O)NCc1ccccn1	20492206	RTNLNRKAUFHXRX-INIZCTEOSA-N	284.359	2.864	0	50	CFAA	
COc1cc2c(c(OC)c1)[C@@H](CCSC)CC(=O)N2	65374352	MRPOPKLGPMQBMW-VIFPVBQESA-N	281.377	2.883	0	50	CFAA	
Cc1cnc(-c2cccc(-c3cc[nH]n3)c2)nc1N(C)C	20538400	PXZFCBLJWOGRIV-UHFFFAOYSA-N	279.347	2.908	0	50	CFAA	
COc1ccc2ccccc2c1/C=C1\SC(=N)NC1=O	23279558	DYLKVZWJUWGIOK-JYRVWZFOSA-N	284.340	2.987	0	50	CFAA	
COc1cc(C)nc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)c1	328643367	YUZOWUIIMCNTLO-CJNGLKHVSA-N	292.423	2.939	0	50	CFAA	
Brc1ccc([C@H]2CN3CCSC3=N2)cc1	56495	HTHGAIADRJRJOY-SNVBAGLBSA-N	283.194	2.909	0	50	CFAA	biogenic,in-vitro
Cc1nn(Cc2ccc(C(=O)NC3CC3)o2)c(C)c1Cl	2763587	VXOMWIJAYSQDIO-UHFFFAOYSA-N	293.754	2.687	0	50	CFAA	
O=C(c1ccoc1)N1CCC[C@@H](c2ncc3n2CCCC3)C1	253397668	LKHYTIHIAFZRMI-CYBMUJFWSA-N	299.374	2.832	0	50	CFAA	
C[C@@H](NC(=O)c1cc(O)cc(O)c1)c1cccc(F)c1F	152887204	IJMGFZJDVBNTRU-MRVPVSSYSA-N	293.269	2.867	0	50	CFAA	
CC(=O)N[C@H]1CCN(c2cc(C)c3ccc(C)cc3n2)C1	335569078	PJRDYAWIXBXHTR-AWEZNQCLSA-N	283.375	2.566	0	50	CFAA	
COc1cc(Br)cc(OC)c1C(C)=O	238453444	DYGUEKPTGCEENU-UHFFFAOYSA-N	259.099	2.669	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccccc2)cc1	38144626	RAOWOXJDGFFKKD-UHFFFAOYSA-N	255.317	2.668	0	50	CFAA	
Cc1nnc([C@H]2CN(CC(C(C)C)C(C)C)CCO2)o1	375312145	YXYHOULVKQEDTB-CQSZACIVSA-N	281.400	2.680	0	50	CFAA	
C[C@H]1CN(CCCC(=O)O)CC[C@@H]1c1ccccc1	131600249	WGQMQPHCCOLJHT-ZFWWWQNUSA-N	261.365	2.977	0	50	CFAA	
CC(C)[C@H](C)N(C(=O)N[C@@H](C)[C@H]1CCCO1)C1CC1	246092506	NMLLKDFDZJIKEB-SGMGOOAPSA-N	268.401	2.772	0	50	CFAA	
CC(C)N(CC(=O)N1CCCCCC1)C(=O)c1ccoc1	286526519	HPTCTSFYUMGDIB-UHFFFAOYSA-N	292.379	2.533	0	50	CFAA	
Oc1cc(Cl)c(Cl)nc1I	137868124	DMQXRSJHWPDFEY-UHFFFAOYSA-N	289.887	2.699	0	50	CFAA	
O=C1C[C@@H](Cc2ccccn2)CN1c1ccccc1	222555130	HLVIEIHCWDDQES-CYBMUJFWSA-N	252.317	2.677	0	50	CFAA	
CC(C)NC(=O)c1ccc(NC(=O)[C@@H](C)n2cccc2)cc1	131307066	HYUKYXMUVVDJHC-CYBMUJFWSA-N	299.374	2.826	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2CNCc1n[nH]cc1C	289417621	CHABFIFKOWHLIG-AWEZNQCLSA-N	285.391	2.936	0	50	CFAA	
CN(C(=O)c1cscn1)c1cccc2cccnc12	225589969	QTNLPQCTYDSZOE-UHFFFAOYSA-N	269.329	2.968	0	50	CFAA	
Cc1noc(C)c1C(=O)N1CC2(CCC2)[C@H]1C(C)C	292317583	JYZJJZPGVBLZFW-CYBMUJFWSA-N	262.353	2.942	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1Cc1ccc(Cl)cc1F	162533761	ITSNRQJAIQDRQP-LBPRGKRZSA-N	271.719	2.918	0	50	CFAA	
CNC(=O)c1cccnc1-c1c(C)ccc2ncccc12	97716933	MRSJQNWGAPJYEN-UHFFFAOYSA-N	277.327	2.965	0	50	CFAA	
COc1cccc([C@@H]2CCN2C(=O)Cc2c(C)n[nH]c2C)c1	97743443	YZIIZFVSCFPMSG-INIZCTEOSA-N	299.374	2.551	0	50	CFAA	
CCN(C[C@@H]1CCCCO1)C(=O)Cc1nc(C)sc1C	244633709	GIFQOGLYYXROSO-ZDUSSCGKSA-N	296.436	2.720	0	50	CFAA	
O=C(O)c1cc(C(F)(F)F)n(Cc2ccccc2)n1	255188748	LHBBRDASVFAZKV-UHFFFAOYSA-N	270.210	2.648	0	50	CFAA	
CC(C)c1ccc(NC(=O)N2CC[C@@H](CO)C2)cc1F	184459348	FDLBZRBQHNLOBV-LLVKDONJSA-N	280.343	2.795	0	50	CFAA	
COCC[C@@H](C)NCc1cc(-c2ccccc2OC)no1	534666313	ZKHDHRMMWSDJNZ-GFCCVEGCSA-N	290.363	2.865	0	50	CFAA	
CCOCC1(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CCC1	534642120	ABDCORDQHJUAME-HZSPNIEDSA-N	263.381	2.522	0	50	CFAA	
Clc1ccc(CC2(N[C@H]3CCOC3)CC2)cc1	534593169	ZGVVRZMPEIVTKL-ZDUSSCGKSA-N	251.757	2.794	0	50	CFAA	
C[C@@H](NC(=O)NCc1nc(C(F)F)no1)c1ccccc1	864095668	VQTNUOQMSBPHPZ-MRVPVSSYSA-N	296.277	2.568	0	50	CFAA	
Cc1nc2ccc(CNC3CSCCSC3)cc2[nH]1	584902624	QSJWDVXRTZDGRP-UHFFFAOYSA-N	293.461	2.810	0	50	CFAA	
CN(C)CCCC1CCN(c2ncnc3[nH]ccc23)CC1	270970568	PZRHUYVQBWOUDW-UHFFFAOYSA-N	287.411	2.516	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CC(C2CC2)C1	1875296527	BMGHIONTHOTAEA-UHFFFAOYSA-N	269.707	2.748	0	50	CFAA	
C[C@H]1CC[C@H](CCSCc2nnn(C(C)(C)C)n2)O1	1875298786	NGDYCWSTIKKDLX-WDEREUQCSA-N	284.429	2.619	0	50	CFAA	
O=C1NCc2ccc(-c3ncccc3C(F)F)cc21	1875338791	LYEBBKGLDCKGHK-UHFFFAOYSA-N	260.243	2.930	0	50	CFAA	
c1cc2c(=N[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@H]34)[nH]cnc2cn1	1875338984	SACASZDPHVHQDZ-FUQNVFFISA-N	280.375	2.683	0	50	CFAA	
COC(=O)c1cc2scc(-c3c[nH]nc3C)c2[nH]1	1875339972	FRMDJUSSZWDMBC-UHFFFAOYSA-N	261.306	2.715	0	50	CFAA	
OC[C@H]1CCCN(CCNCc2cccc3ccccc23)C1	952967150	JTGFHCFPZFXBCF-INIZCTEOSA-N	298.430	2.634	0	50	CFAA	
CCc1nc2cc(NC(=O)c3ccon3)ccc2n1CC	952967418	ACHXHNJWAPJGEL-UHFFFAOYSA-N	284.319	2.859	0	50	CFAA	
CSc1cccc(CN2CCN3CCC[C@H]3C2)c1	244594069	DFTWTWNPGUHLNH-AWEZNQCLSA-N	262.422	2.689	0	50	CFAA	
Cc1nc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)oc1C	246760062	DJUFAQLPCAOSKV-XQQFMLRXSA-N	278.352	2.509	0	50	CFAA	
CCC(F)(F)CCSc1nnc(C(C)(C)C)n1N	1775991959	QBTPQFRMTOGDKI-UHFFFAOYSA-N	278.372	2.817	0	50	CFAA	
CCc1onc(C)c1C[S@](=O)c1ccc2c(c1)CCO2	899288792	MZHNVHXABUGQNK-FQEVSTJZSA-N	291.372	2.788	0	50	CFAA	
C[C@@](Cc1ccccc1C(F)(F)F)(C(=O)O)n1ccnc1	1776003707	FKUQYNQTVGEVAG-CYBMUJFWSA-N	298.264	2.944	0	50	CFAA	
C1=CC[C@H](CN2CCN(Cc3cccnc3)CC2)CC1	19339208	XBKREKZBXQZROW-INIZCTEOSA-N	271.408	2.556	0	50	CFAA	
CC1(C)OB([Si](C)(C)c2ccccc2)OC1(C)C	169747795	ARMSAQNLTKGMGM-UHFFFAOYSA-N	262.234	2.773	0	50	CFAA	in-vitro
COCCOc1ccccc1CNc1nnc(C(C)C)o1	170592341	LHYQPZXAGLCCEO-UHFFFAOYSA-N	291.351	2.830	0	50	CFAA	
c1ccc(-c2cc(CNc3ncnc4nc[nH]c34)no2)cc1	170604181	YNAQCEUTHXVIBB-UHFFFAOYSA-N	292.302	2.620	0	50	CFAA	
COC[C@H](C)OC(=O)C1C2CC3CC(C2)CC1C3	170626575	JPLYVMHWWKHIAT-FTPDJBBVSA-N	252.354	2.637	0	50	CFAA	
Cc1nc(C(=O)NCc2ccc(C(F)(F)F)cc2)co1	170600156	AJUKFJLTQSGYIH-UHFFFAOYSA-N	284.237	2.932	0	50	CFAA	
O=C(c1cccc(O)n1)N1CC[C@@H](C2CCCCC2)C1	584895572	UGTXFBJCABXHPZ-CYBMUJFWSA-N	274.364	2.830	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H](c3cccnc3)C2)ns1	585130201	KJEQDCJIQUUUEX-ZDUSSCGKSA-N	287.388	2.866	0	50	CFAA	
c1ccc2c(Cc3nc([C@@H]4CCCO4)no3)c[nH]c2c1	225598421	OFYVSHNQTLNCDV-ZDUSSCGKSA-N	269.304	2.993	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)Nc2ccccc2Cl)no1	225836700	XAHAGISBLVHABB-SSDOTTSWSA-N	280.715	2.914	0	50	CFAA	
Cc1ccc(SCC(=O)NC2CCN(C)CC2)cc1C	743775738	HUTPJNFEBNTRNP-UHFFFAOYSA-N	292.448	2.606	0	50	CFAA	
Cc1cnc(-c2noc(C[C@H]3OCc4ccccc43)n2)nc1	655987903	PKBNJTIAZVPQBS-CYBMUJFWSA-N	294.314	2.649	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CC(=O)N1CC[C@@H]1C	1506409417	QBLJLMCRUKGDER-JTQLQIEISA-N	280.755	2.598	0	50	CFAA	
COC(=O)/C(=C/c1ccncc1)c1ccc(F)cc1	201107560	MFAHJHQKJPQACI-GXDHUFHOSA-N	257.264	2.934	0	50	CFAA	
NNc1cc(C(F)(F)F)ccc1Br	2243286	XHZHKTZGRNFEOO-UHFFFAOYSA-N	255.037	2.754	0	50	CFAA	in-vitro
C[C@@H](c1nnc2n1CC1(CCCCCC1)C2)n1ccnc1	1800413566	IRBQHFVKRXOXCL-ZDUSSCGKSA-N	285.395	2.981	0	50	CFAA	
CC(C)N(C(=O)c1nn(C)c2c1CCCC2)c1cccnc1	1615049395	BUABWXDNPCIRGB-UHFFFAOYSA-N	298.390	2.749	0	50	CFAA	
Cc1nc(C)c(-c2nnc3n2-c2ccccc2COC3)o1	1772806191	VNPRUZRCPXSGGO-UHFFFAOYSA-N	282.303	2.569	0	50	CFAA	
CC(C)c1nnc(NC(=O)c2ccc(N(C)C)cc2)s1	12383147	ZRIDZBNVEUEYAK-UHFFFAOYSA-N	290.392	2.980	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	13619454	WGFIPRIPHYDBAP-IUODEOHRSA-N	277.364	2.773	0	50	CFAA	
CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1cc(C)on1	13744848	XNKWVGVKEDZFIV-CYBMUJFWSA-N	290.319	2.788	0	50	CFAA	
CCCCNCCCOc1c(OC)cccc1OC	16677450	ZXLYKPXJSKRYEE-UHFFFAOYSA-N	267.369	2.862	0	50	CFAA	
CN(C)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1	19877773	MZYXUCVZUQWJSA-UHFFFAOYSA-N	279.336	2.725	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1ccc3nsnc3c1)C2	1857677450	CEYQREUXWHMXLL-UHFFFAOYSA-N	296.355	2.551	0	50	CFAA	
O=C1C=CC(=O)N1c1ccc(-c2nc3ccccc3[nH]2)cc1	2584390	NZDOXVCRXDAVII-UHFFFAOYSA-N	289.294	2.659	0	50	CFAA	in-vitro
Cc1ccccc1[C@@H](C)NC(=O)Nc1cccnn1	120394607	XGHOMSHSGVMPOA-LLVKDONJSA-N	256.309	2.668	0	50	CFAA	
CO[C@H]1C[C@H](N(C)C(=O)c2ocnc2C2CC2)C12CCC2	333960433	LCRRESTWEPGTFW-RYUDHWBXSA-N	290.363	2.582	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N[C@H]2CCC[C@H]2C(=O)O)c1	157499306	WKZZFBQSHFLDSB-NEPJUHHUSA-N	281.739	2.632	0	50	CFAA	
O=C(OCC1CCCC1)c1cccc2nc(O)[nH]c12	848771265	ACEFWEVXMYIYSO-UHFFFAOYSA-N	260.293	2.616	0	50	CFAA	
CN1CCC[C@H](c2nc(-c3ccccc3F)no2)C1	1211875048	MQQQNPBWEIWKQR-JTQLQIEISA-N	261.300	2.685	0	50	CFAA	
Cc1ccc(C)c(OC[C@@H](O)CN2CCCCC2)c1	5073601	IRPDBKXAAKRETB-HNNXBMFYSA-N	263.381	2.529	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CC[C@H](c2ncc[nH]2)C1	404336066	RAHIMXDJTVRAHK-XUXIUFHCSA-N	273.380	2.552	0	50	CFAA	
O=C(NCc1ccccc1)NC[C@@H]1C[C@H]2C=C[C@H]1C2	606428346	HKCVBMTWRVWICK-KKUMJFAQSA-N	256.349	2.698	0	50	CFAA	
O=C(O)CN(C(=O)c1cccc(C2CC2)c1)C1CCC1	655587833	YVHDGOOVQXWPHX-UHFFFAOYSA-N	273.332	2.643	0	50	CFAA	
COc1ncccc1CN1CC2(CCCCC2)CC1=O	95529898	RNUIXLBEIWKIAQ-UHFFFAOYSA-N	274.364	2.773	0	50	CFAA	
Cc1cccc2cc(-c3nnc4n3CCOCC4)oc12	2100548189	WWZQCSDJJJGNNF-UHFFFAOYSA-N	269.304	2.572	0	50	CFAA	
C[C@@H](NC(=O)[C@@H]1C=CCC1)c1ccc2n[nH]cc2c1	2325773537	RYTCPIJTPJAWQI-GHMZBOCLSA-N	255.321	2.706	0	50	CFAA	
Cn1cc(NCc2cc3ccccn3n2)c(OC2CCC2)n1	2325788872	NSYLILSDHOMQQX-UHFFFAOYSA-N	297.362	2.611	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1	63624	WHBZJPUZCLQYDJ-UHFFFAOYSA-N	299.326	2.995	0	50	CFAA	
Cc1ccc2[nH]c3c(c2c1)CC[C@@H](CN(C)C)C3=O	208566	OXADANYEFPTIAA-NSHDSACASA-N	256.349	2.783	0	50	CFAA	
Cc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=O)cc1	239380	AGQUKHPNRHEUFF-UHFFFAOYSA-N	293.326	2.867	0	50	CFAA	
CCOC(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1	279617	BMMNADVZWLLKDS-UHFFFAOYSA-N	292.423	2.585	0	50	CFAA	
O=C(COc1cccc2ccccc12)NCc1ccccn1	362408	CVRZMHUAYJGEMW-UHFFFAOYSA-N	292.338	2.930	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)c2cnccn2)cc1C	475101	JHTSLYLSXIPIKR-GFCCVEGCSA-N	255.321	2.584	0	50	CFAA	
CCCOC(=O)c1cccc(NC(=O)c2cccnc2)c1	1771297	UHPLCGHNFCFHGN-UHFFFAOYSA-N	284.315	2.901	0	50	CFAA	
CCCC[C@H](CC)CNC1=NS(=O)(=O)c2ccccc21	3097556	JWGKIRWGXSUOFR-LBPRGKRZSA-N	294.420	2.942	0	50	CFAA	
COC(=O)c1nc(N)sc1-c1ccccc1Cl	3883439	PYOYAFBTVXWGRD-UHFFFAOYSA-N	268.725	2.832	0	50	CFAA	
COc1ccccc1C(=O)O[C@@H]1C[C@H](C)N(C)C[C@H]1C	3901937	KTZCSPSWFXRDPE-TYNCELHUSA-N	277.364	2.581	0	50	CFAA	
CCOc1cc(CNC)cc(Br)c1OC	4657519	YGMYKDGRAPKAOR-UHFFFAOYSA-N	274.158	2.576	0	50	CFAA	
Cc1cc(CN(C)C(=O)CCc2c[nH]c3ccccc23)n[nH]1	20451765	DRJOAHSYFZAMTI-UHFFFAOYSA-N	296.374	2.791	0	50	CFAA	
Cn1nccc1-c1nc(Cc2ccc(Cl)cc2)no1	113727404	MMSGUAKNTKPLPS-UHFFFAOYSA-N	274.711	2.714	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@H](n3nc(C)c(C)c3C)C2=O)cc1	100840544	KHSWXYPQIOJGQS-HNNXBMFYSA-N	297.358	2.621	0	50	CFAA	
COc1cccc(-c2cc(O)n(-c3nc(C)cc(C)n3)n2)c1	100131869	FVWFLDYNSCTBKT-UHFFFAOYSA-N	296.330	2.660	0	50	CFAA	
CC(C)C(=O)NCC(=O)Nc1ccccc1C(C)C	65362134	BOOKRXXZUUZWRA-UHFFFAOYSA-N	262.353	2.521	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCC[C@@H]2c2ccccn2)n(C)n1	65373631	JVUYDTQOYRYVCK-OAHLLOKOSA-N	298.390	2.916	0	50	CFAA	
c1ccc2[nH]c(CCc3nc(-c4ccncc4)no3)nc2c1	20119547	JKQRSJAGZWYSBM-UHFFFAOYSA-N	291.314	2.793	0	50	CFAA	
Cc1c([C@H]2OCC[C@@H]2NC/C=C/c2ccccc2)cnn1C	328640198	XHWBPXZYRXPRJW-WMHOYKDJSA-N	297.402	2.862	0	50	CFAA	
O=C(NC1CC1)c1cccc(-c2noc(C3CC3)n2)c1	173040147	BSKZYNMIMUBZEJ-UHFFFAOYSA-N	269.304	2.506	0	50	CFAA	
S=C(Nc1cccc(Cl)c1)Nc1ncccn1	355777	LALPJJKEQTZSDN-UHFFFAOYSA-N	264.741	2.939	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Cl	620799	BAKBIOFRSIUKMG-GFCCVEGCSA-N	294.738	2.531	0	50	CFAA	biogenic
Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2	2575703	VFIDUCMKNJIJTO-BBRMVZONSA-N	277.408	2.610	0	50	CFAA	biogenic,in-vitro
Cc1cccc(C(=O)NCCCn2cc(Cl)cn2)c1	2801289	YTXUEUZXWTZFFE-UHFFFAOYSA-N	277.755	2.665	0	50	CFAA	
Nc1nc(NCc2ccccc2)nc(-c2cccs2)n1	32529701	PVXAQGHFXRSNPU-UHFFFAOYSA-N	283.360	2.794	0	50	CFAA	
COC1([C@@H](C)NC(=O)c2cc(C(C)=O)cs2)CCC1	332008784	RAVWHASOBCXBMN-SNVBAGLBSA-N	281.377	2.638	0	50	CFAA	
C[C@@H](c1ccon1)N(C)C(=O)c1cccc(-n2cccn2)c1	77323368	DNINQFJIMUMPKO-LBPRGKRZSA-N	296.330	2.694	0	50	CFAA	
CCOC(=O)c1ccc(NCc2cccnc2)cc1	37866115	HZJRQFQMZRHMRD-UHFFFAOYSA-N	256.305	2.870	0	50	CFAA	
Cc1csc([C@@H](C)N(C)Cc2cnc(N(C)C)nc2)n1	215904753	KSJZWUYTQMAZFK-LLVKDONJSA-N	291.424	2.501	0	50	CFAA	
Cc1ccc(CCC(=O)N2CC[C@@H](N)C(C)(C)C2)c(C)c1	262069051	SGIWGKWBJMEFDB-MRXNPFEDSA-N	288.435	2.822	0	50	CFAA	
O=C(c1cc2ccccn2c1)N1CCC[C@@H](c2ccn[nH]2)C1	174306270	KZPLOVGOKSTNEU-CYBMUJFWSA-N	294.358	2.682	0	50	CFAA	
COc1cc(OC)c(CN(C)C2CCOCC2)cc1Cl	215685370	DPABUIUXKIEEJW-UHFFFAOYSA-N	299.798	2.968	0	50	CFAA	
CNc1ncc(CN(C)c2nc(C)cc(C3CCC3)n2)cn1	71747389	JKVWEZMKJTZJJH-UHFFFAOYSA-N	298.394	2.521	0	50	CFAA	
Cc1cc(F)cc2[nH]c(C(=O)N(C)[C@@H]3CCC[C@H]3O)cc12	286225983	HFZPGBVWJQAIRY-HUUCEWRRSA-N	290.338	2.601	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCN(c2ncccn2)CC1	82138930	ZGMJGSIIKFJQJJ-JQIJEIRASA-N	294.402	2.702	0	50	CFAA	
c1ccc(-c2cc(-c3nc([C@@H]4CCOC4)no3)n[nH]2)cc1	89851109	SDOXQPIEBSKWEF-LLVKDONJSA-N	282.303	2.631	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@H]2CC(C)(C)OC2(C)C)o1	293358448	CLPYKAKZAXZLAA-JTQLQIEISA-N	280.368	2.621	0	50	CFAA	
CCCN(C(=O)[C@@H](c1ccccc1C)N(C)C)C1CC1	95523788	TXEJBAPKDCEMKG-MRXNPFEDSA-N	274.408	2.999	0	50	CFAA	
CCc1noc(-c2cccc(Cn3cccn3)c2)n1	95368939	KNVJYNUCUGHTQQ-UHFFFAOYSA-N	254.293	2.544	0	50	CFAA	
CCCCn1ccnc1[C@H]1CCCN(CCOC)C1	95384972	NMEIPKZVWCUFHN-AWEZNQCLSA-N	265.401	2.509	0	50	CFAA	
COC(=O)c1c(C(F)(F)F)ccnc1Br	238802455	GGSXSBCFIJGEJM-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
Cc1ccccc1CC(=O)N1CC(C)(C)[C@H]1c1nccn1C	295794762	FOSRYULGOGAMHO-MRXNPFEDSA-N	297.402	2.881	0	50	CFAA	
CN1CCCCC[C@@H]1C(=O)NCc1ccc(Cl)s1	91792919	RIEBMFMXEAFHJF-LLVKDONJSA-N	286.828	2.892	0	50	CFAA	
Fc1ccc2c(c1)OCCC[C@H]2NCCn1ccnc1	181917043	OGKXMEYUDPBIIB-CQSZACIVSA-N	275.327	2.526	0	50	CFAA	
O=C(N[C@@H]1CC=CCC1)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2	246231460	FVMFOUYPURDWQT-BARDWOONSA-N	290.407	2.742	0	50	CFAA	
COC[C@H](C)N(Cc1nnc(C)o1)Cc1ccccc1F	243932739	BYWHJHZUBVFSRQ-NSHDSACASA-N	293.342	2.554	0	50	CFAA	
CN(CCCc1cccnc1)C[C@H]1Cc2ccccc2O1	252481474	CMUPOZKKLXZCIF-QGZVFWFLSA-N	282.387	2.950	0	50	CFAA	
CCCn1nccc1C(=O)N[C@@H](c1cccnc1)C(C)C	534587203	ZEDCLDXYERYHQK-OAHLLOKOSA-N	286.379	2.815	0	50	CFAA	
Oc1cc(Br)c(F)c(OC(F)F)c1	263625135	XBZSWCBSYIUUIN-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
Cc1cccc(NC(=O)N(C)CCc2cn[nH]c2)c1C	299784391	LUAWWBIUBQEULI-UHFFFAOYSA-N	272.352	2.733	0	50	CFAA	
Cc1occc1C(=O)N[C@@H](C)c1nncn1C1CCCC1	299769297	WIOXMDDEAUEDQM-JTQLQIEISA-N	288.351	2.786	0	50	CFAA	
CN(CCC1(O)CCCC1)C[C@@H]1CCOC(C)(C)C1	823689956	IARZFLNSLVPJCB-CQSZACIVSA-N	269.429	2.819	0	50	CFAA	
c1ccc([C@H](CNC2CCOCC2)N2CCCCC2)cc1	584891589	PVQSNACZAKJETN-SFHVURJKSA-N	288.435	2.982	0	50	CFAA	
CC(C)(C)OC(=O)Nc1c(C=O)cc(Cl)nc1C=O	675050448	JLDDJHMKYVHCTF-UHFFFAOYSA-N	284.699	2.707	0	50	CFAA	
Cn1cc(-c2cnc(Nc3cccc(F)c3)nc2)ccc1=O	1875340886	XQNYYYAIZDLXSL-UHFFFAOYSA-N	296.305	2.725	0	50	CFAA	
CC(C)c1n[nH]cc1C(=O)N[C@@H]1CCC[C@H]2[C@@H]1C2(F)F	1875299799	WNYSXLJNOKIESZ-AXFHLTTASA-N	283.322	2.697	0	50	CFAA	
C[C@@H]1COC[C@@H](C)N1Cc1nc2ccc(O)cc2s1	1875264404	SLQNXDILCBXHGY-NXEZZACHSA-N	278.377	2.611	0	50	CFAA	
c1nc2c([nH]1)[C@H]1CCCN(CCOCC3CCC3)[C@@H]1CC2	1875275236	HVVFUPLEVKXTCE-GOEBONIOSA-N	289.423	2.721	0	50	CFAA	
CCOCCC(=O)Nc1ccc(N2C(=O)CC[C@@H]2C)cc1	952989106	QKVYTHJSOFDIKK-LBPRGKRZSA-N	290.363	2.567	0	50	CFAA	
COc1cnc(/C=C/c2ccc3c(c2)C[C@H](C)O3)nc1O	899377563	ATAJWEYCWNTXJT-RWCYGVJQSA-N	284.315	2.685	0	50	CFAA	
CCOC(=O)c1nc2cc(Br)c(F)cc2[nH]1	86598499	KGEUIRFOQOFHBE-UHFFFAOYSA-N	287.088	2.641	0	50	CFAA	
CCCC[S@@](=O)Cc1csc([C@@H](C)OC)n1	86969273	QSXNOPXJUFSYQO-ABKXIKBNSA-N	261.412	2.899	0	50	CFAA	
Cc1cc2cc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)ccc2o1	1074579919	FSWCCCPAVIQRHX-GZBFAFLISA-N	271.316	2.648	0	50	CFAA	
O=C(NCc1cccc(O)c1)NCc1cc(F)ccc1F	171652191	YBWCCRQXAWNVFM-UHFFFAOYSA-N	292.285	2.670	0	50	CFAA	
Cn1ncc(Cl)c1CN1CCO[C@H](c2ccsc2)C1	187396756	KKPZIBMNXBYZJH-ZDUSSCGKSA-N	297.811	2.709	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@H]1C(=O)Nc1nnc(C(C)(C)C)s1	407963563	IDWIUQXUAVRXRR-DJLDLDEBSA-N	283.397	2.588	0	50	CFAA	
CCn1ccc(CNC(=O)c2cc(C)n(C3CC3)c2C)n1	413876460	AIYLLDVLRKPEME-UHFFFAOYSA-N	286.379	2.586	0	50	CFAA	
COc1cc2c(cc1/C=C/c1cncc(C)n1)OCO2	225454186	POQMRMMXTHRBNF-ONEGZZNKSA-N	270.288	2.693	0	50	CFAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccccc1)Nc1cccnc1	189402972	MMUQIXGOWDVOBK-HOCLYGCPSA-N	297.358	2.981	0	50	CFAA	
CCC[C@@H](C(=O)NC[C@H]1CCCN1CC)c1ccccn1	225807796	IXHZDLVPTWYMTB-HUUCEWRRSA-N	289.423	2.566	0	50	CFAA	
O=C(c1cccc(-n2ccnc2O)c1)N1CCCCCC1	650982745	GCJMHJHHHMCHHS-UHFFFAOYSA-N	285.347	2.594	0	50	CFAA	
CCc1c(C)nn(C)c1NC(=O)c1ccc(C)c(OC)c1	1529100453	UFKHRMATWMNDJZ-UHFFFAOYSA-N	287.363	2.860	0	50	CFAA	
Cc1cnc([C@H](C)Nc2ncc(Br)cn2)o1	226546768	QBKIJMQOIACEDO-ZETCQYMHSA-N	283.129	2.709	0	50	CFAA	
COCCCOC(=O)[C@H](c1cccc(Cl)c1)N(C)C	584908450	CSISRTQMXGGPQI-ZDUSSCGKSA-N	285.771	2.522	0	50	CFAA	
Cc1cccc(Cc2cnc(NC[C@@H]3CCCO3)nc2)c1	1772703330	HTMLCXKTXQWIAW-INIZCTEOSA-N	283.375	2.967	0	50	CFAA	
CCOC(=O)C(=O)OCC[C@@H](C)CCC=C(C)C	5854554	VCHQSPDXMJAXJI-LBPRGKRZSA-N	256.342	2.865	0	50	CFAA	
COc1cccc(N2C(=O)CN(CCC(C)C)C[C@@H]2C)c1	12034317	VVBYAYRSNNKJFD-AWEZNQCLSA-N	290.407	2.778	0	50	CFAA	
O=C1CCN(Cc2ccoc2)CCN1CC1CCCCC1	12245227	HGZLYSCAPJVHIF-UHFFFAOYSA-N	290.407	2.894	0	50	CFAA	
O=c1c2c([nH]c3c(-c4ccccc4)cnn13)CCCC2	13111919	JNZHGECYGWOAJY-UHFFFAOYSA-N	265.316	2.568	0	50	CFAA	
Cc1ccc(CC(=O)Nc2ccccc2C(N)=O)cc1C	13681476	YMAMQEFKTCEIGM-UHFFFAOYSA-N	282.343	2.584	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	13745020	ANQOBBWNAJLECS-MELADBBJSA-N	291.391	2.652	0	50	CFAA	
Cc1nc2ccc(Cl)cn2c1CNc1ccon1	19799243	FQZXRTDJZSWMCN-UHFFFAOYSA-N	262.700	2.896	0	50	CFAA	
C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	168078262	GODFQPQEXGMYCD-MFGQWXODSA-N	269.344	2.779	0	50	CFAA	
Cc1ccc(OC2CN(C(=O)OC(C)(C)C)C2)cc1	200511066	BRRFWHASKGBLPX-UHFFFAOYSA-N	263.337	2.993	0	50	CFAA	
CN(CCO)C(=O)N[C@@H](c1cccc(F)c1)C1CCCC1	153121372	XLHZSPONXBCFNH-OAHLLOKOSA-N	294.370	2.691	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)CCc1cccc(Cl)c1	237388116	IXHZXLJJEKJGTI-BXUZGUMPSA-N	280.799	2.611	0	50	CFAA	
C[C@H]1C[C@@H](N)CCN1C(=O)CCc1cccc(Cl)c1	237490771	IXHZXLJJEKJGTI-FZMZJTMJSA-N	280.799	2.611	0	50	CFAA	
C[C@@H]1[C@H](NCC(=O)NC(C)(C)C)C[C@H]1c1ccccc1	242324342	ZAGCVPRKKFBIMS-NWANDNLSSA-N	274.408	2.683	0	50	CFAA	
C[C@](CO)(CNC(=O)CC1CCC1)Cc1ccccc1	252502150	UMYXIXQSPIJLQK-QGZVFWFLSA-N	275.392	2.534	0	50	CFAA	
COC(=O)C[C@@H]1CNc2ccc(Br)cc21	259220891	GHZFVCMDBABCND-SSDOTTSWSA-N	270.126	2.521	0	50	CFAA	
COC[C@@H](C)C(=O)N1CCC[C@@H]1c1ccccc1C	264097265	TVJCQQYXZHOTAV-UKRRQHHQSA-N	261.365	2.941	0	50	CFAA	
Cc1ccccc1[C@@H](C(=O)O)N1CCC(c2cn[nH]c2)CC1	846241046	RMRCXQZYVQYEMY-INIZCTEOSA-N	299.374	2.723	0	50	CFAA	
Cc1cc(S(=O)(=O)Nc2noc3c2CCCC3)c(C)o1	903672300	LPDCHKMLMOFVBW-UHFFFAOYSA-N	296.348	2.564	0	50	CFAA	
O=C(COc1ccccc1F)NC1CCCCC1	6747044	QDDGEHPUJKGRFC-UHFFFAOYSA-N	251.301	2.653	0	50	CFAA	
NC[C@H]1CCCN1C(=O)c1cc2cc(F)ccc2s1	269186972	CSDCENNYPLVDQY-LLVKDONJSA-N	278.352	2.604	0	50	CFAA	
CC1(C)COC[C@@H]1NCc1cnc(C2CC2)s1	574897885	GNZPVYQVVXSHJJ-NSHDSACASA-N	252.383	2.535	0	50	CFAA	
O=C(O)c1cc(-c2cc(Cl)ccc2CO)ccc1O	2325874705	XTZOZQGJRXJJOZ-UHFFFAOYSA-N	278.691	2.903	0	50	CFAA	
Cc1nc(NC[C@H](C)CCO)c2c(C)csc2n1	125929346	UUGBVENUTGJSJT-MRVPVSSYSA-N	265.382	2.739	0	50	CFAA	
COc1cccc(NC(=O)CCN2CCCCCC2)c1	176482	YSQRIFMZXDONSU-UHFFFAOYSA-N	276.380	2.900	0	50	CFAA	
O=C1C=CC(=O)N1c1ccc(Oc2ccccc2)cc1	186463	VAYJAEOCYWSGBB-UHFFFAOYSA-N	265.268	2.908	0	50	CFAA	
Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)c(C)o1	303068	MRKCFCRNCNACNW-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
C[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1	359151	YDVITOASLYPIJD-LRDDRELGSA-N	283.327	2.704	0	50	CFAA	
COc1ccc(CCC(=O)NCc2ccco2)cc1	475356	FYHMXFUZLJNSQZ-UHFFFAOYSA-N	259.305	2.537	0	50	CFAA	
O=C(NCC(F)(F)F)OCc1ccc(F)cc1	529171	YLHJQFZZLDHELK-UHFFFAOYSA-N	251.179	2.614	0	50	CFAA	
O[C@@H](COCc1ccc(Cl)cc1)CN1CCCCC1	567957	PTKOMVIMQJNZFY-OAHLLOKOSA-N	283.799	2.703	0	50	CFAA	
COCc1nc(-c2cc(Br)ccc2OC)no1	2338927	KITULDWLJSPNNO-UHFFFAOYSA-N	299.124	2.654	0	50	CFAA	
Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)O	2549561	VUAUDUXAVGRFTM-SCSAIBSYSA-N	283.072	2.537	0	50	CFAA	
OCCNCCCCSc1ccc(Cl)cc1	3001299	GEHZVCJWWCYKRJ-UHFFFAOYSA-N	259.802	2.794	0	50	CFAA	
CC[C@H](C)Cn1c([C@@H](C)NC=O)nc2ccccc21	6700908	PLVIYYKNVOJFMV-NWDGAFQWSA-N	259.353	2.889	0	50	CFAA	
Cc1ccc(CCCNS(=O)(=O)c2ccccc2)cc1	10110521	HQHUAINNYSLUJO-UHFFFAOYSA-N	289.400	2.906	0	50	CFAA	
Cc1cccc2c3c4n(c12)C[C@H]1CO[C@@]4(CCC3)O1	100758806	YMEAYFHLEVHZNQ-ZBEGNZNMSA-N	255.317	2.868	0	50	CFAA	biogenic
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](CC(=O)O)C1	140599280	NIMCENZKSRCKGF-VHSXEESVSA-N	257.330	2.545	0	50	CFAA	
C[C@H](CCc1ccc(O)cc1)N[C@@H]1CCC[C@@]1(C)CO	136466055	NGBLSBKZBFWKHH-XYPHTWIQSA-N	277.408	2.854	0	50	CFAA	
C[C@H]1CCCCN1CCN(C)Cc1ccc(C(=O)O)cc1	65492991	ZTGVPUKCRUUZKF-AWEZNQCLSA-N	290.407	2.691	0	50	CFAA	
CCc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)[nH]n1	120723543	UVQRMYJUHCTKQP-UHFFFAOYSA-N	299.309	2.549	0	50	CFAA	
O=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O	136604	NYMGGONMSRTFKV-QDIHITRGSA-N	294.306	2.679	0	50	CFAA	biogenic
CO[C@H](C(=O)N1Cc2ccccc2CO1)c1ccccc1	360396946	UOFMWRAPDOKXIE-INIZCTEOSA-N	283.327	2.848	0	50	CFAA	
O=C([C@H]1C[C@@H]1c1cccc(F)c1)N1CC[C@H](OC(F)F)C1	606442194	AVTKRELWJAWXTB-XQQFMLRXSA-N	299.292	2.769	0	50	CFAA	
C=CC(=O)N(Cc1ccnc(OC(C)C)c1)C1CC1	328600582	YUUYSQBKGNXWMK-UHFFFAOYSA-N	260.337	2.546	0	50	CFAA	
CCN1CCC[C@@H]1CNc1cc(C(C)C)nc2ccnn12	72419217	JQWYVUOJSIZOMY-CYBMUJFWSA-N	287.411	2.749	0	50	CFAA	
Cc1cc(CN(C)CCCn2cccn2)ccc1F	214970767	OFHLXPHQWMMKJU-UHFFFAOYSA-N	261.344	2.853	0	50	CFAA	
COc1cncc(C[C@H]2CC(=O)N(c3ccccc3)C2)c1	219733097	CZAGEHBGALJKOO-AWEZNQCLSA-N	282.343	2.686	0	50	CFAA	
COc1ccc(OC[C@H](C)NC(=O)C(C)(C)C)cc1	72119378	YPCFGCJOVXNLIP-NSHDSACASA-N	265.353	2.625	0	50	CFAA	
CO[C@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1	72408488	JOMDJDRQWZTWPS-AWEZNQCLSA-N	294.358	2.621	0	50	CFAA	
O=C(C[C@@H]1CC[C@@H]2C[C@H]12)N1CCCC[C@H]1c1ncon1	333378166	AVIUFNOOGQMOSC-VOAKCMCISA-N	275.352	2.559	0	50	CFAA	
CC[C@H](COC)NC(=O)N1CCC[C@@H]1Cc1ccccc1	129483914	PZRKQFVGHOBKHT-HZPDHXFCSA-N	290.407	2.828	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)c2cccc3cn[nH]c23)s1	177881512	CTTXXXJNGNGOOV-SECBINFHSA-N	286.360	2.819	0	50	CFAA	
CC[C@@H](NCc1cccc(O)c1Cl)[C@@H](O)C(F)(F)F	293281300	OFAWNYKQSZCUCK-LDYMZIIASA-N	297.704	2.837	0	50	CFAA	
C[C@@H](c1ccncn1)N(C)C(=O)CCCOc1ccccc1	221262346	CIXMKIKHHUNCFU-AWEZNQCLSA-N	299.374	2.855	0	50	CFAA	
COc1ccc(-c2nnc(C)s2)c(OC)c1OC	426739856	SYOLDBJTVFYQOH-UHFFFAOYSA-N	266.322	2.539	0	50	CFAA	
O[C@H]1CCCN(c2ncc(Cl)cc2Cl)CC1	294150620	QXTHOXFZHRNFCB-VIFPVBQESA-N	261.152	2.740	0	50	CFAA	
Nc1ccc(I)cc1C1CC1	230531382	RYYAHNBRRNJYCL-UHFFFAOYSA-N	259.090	2.751	0	50	CFAA	
Cc1nc(N)nc(N[C@@H](c2cccnc2)C(C)C)c1C	91526233	CAGDYOXTNZNVDF-CYBMUJFWSA-N	271.368	2.880	0	50	CFAA	
Cc1cc(C)n(-c2cccc(-c3nc4c([nH]3)CCNC4)c2)n1	97632186	VWFBSLAAQCDILE-UHFFFAOYSA-N	293.374	2.525	0	50	CFAA	
CN1CC[C@H](N(C)Cc2cnc(-c3ccccc3)s2)C1	230506748	HMWWZBHSSBOAOX-AWEZNQCLSA-N	287.432	2.946	0	50	CFAA	
O[C@H]1C[C@@H]([C@@H](NC2Cc3ccccc3C2)c2ccccn2)C1	243901547	BCHKZPQCPLFRIV-HHXXYDBFSA-N	294.398	2.651	0	50	CFAA	
C[C@@H]1[C@@H](NC2=NS(=O)(=O)c3ccccc32)CCC[C@H]1C	245253711	LBZHPOVFWPCGLS-MDZLAQPJSA-N	292.404	2.550	0	50	CFAA	
CN(CC[C@H]1CCCN1C)Cc1n[nH]c2c1CCCCC2	244773913	PIQYMKFKWMTQQK-CQSZACIVSA-N	290.455	2.595	0	50	CFAA	
CC[C@@H](NC(=O)c1cc2cc(C)ccc2[nH]1)[C@H]1C[C@@H](O)C1	252536124	HPZNJWQUNMHQCD-HZSPNIEDSA-N	286.375	2.756	0	50	CFAA	
Nc1c(C(=O)O)cc(Cl)c(Br)c1F	261507284	HDKYIPMDJJVHHA-UHFFFAOYSA-N	268.469	2.522	0	50	CFAA	
CCn1ncc(C)c1NC(=O)Cc1ccc(F)cc1F	618439973	SLYLWFOQYJPQLA-UHFFFAOYSA-N	279.290	2.671	0	50	CFAA	
Cc1csc2c(=O)n([C@H](C)CCn3cccn3)cnc12	584894255	IWULNVIDLVHTJM-LLVKDONJSA-N	288.376	2.614	0	50	CFAA	
CCc1c(C)sc2ncn(Cc3cc(C)no3)c(=O)c12	584888340	KYLSKCLOZHDVRF-UHFFFAOYSA-N	289.360	2.674	0	50	CFAA	
Cc1ccsc1CN1CCN(C(=O)C2CCC2)CC1	670472609	SSHQNUPHDCUNQA-UHFFFAOYSA-N	278.421	2.501	0	50	CFAA	
COC(=O)C[C@H](CC(C)C)NC(=O)OCc1ccccc1	66054879	BBFRZHWCVFSFQZ-AWEZNQCLSA-N	293.363	2.891	0	50	CFAA	in-vitro
CCc1cc(C(=O)N[C@@H]2CCc3ccccc3C2)no1	887719354	MJHKLIAXPHGKMM-CYBMUJFWSA-N	270.332	2.524	0	50	CFAA	
CCc1c[nH]c2ncnc(N3CCC[C@@H](n4ccnc4)C3)c12	1334923192	UUMROJZZVFGESA-CYBMUJFWSA-N	296.378	2.558	0	50	CFAA	
Cn1cc(CNc2ccc([C@@H]3CCOC3)cc2)ccc1=O	1775998595	ZOYASJRNZAPBTL-OAHLLOKOSA-N	284.359	2.501	0	50	CFAA	
O=C(Nc1ccsn1)[C@@H](C[C@H]1CCCO1)C(F)(F)F	1417575758	ZWKYSRQFLRUUPR-HTQZYQBOSA-N	294.298	2.829	0	50	CFAA	
Cc1ncn(C)c1C(=O)Nc1cccc(Br)c1	170607602	GMUQASBAUKKBNY-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
Cc1csc(C2CCN(C(=O)Nc3cn[nH]c3)CC2)n1	171247096	WUXOWAGHONBOPT-UHFFFAOYSA-N	291.380	2.586	0	50	CFAA	
O=C(O)c1cccc(N2N=C3CCCC[C@H]3CC2=O)c1	634598573	NZQNYGZGQQNZQS-JTQLQIEISA-N	272.304	2.668	0	50	CFAA	
C[C@H](NCc1ccnc(Br)c1)[C@@H]1CCCOC1	408518052	SMQIGNWGCCKBTG-CMPLNLGQSA-N	299.212	2.749	0	50	CFAA	
Cc1noc2ncnc(Nc3ccc4c(c3)N(C)CC4)c12	192521975	ZXMVGIAYOCCVDB-UHFFFAOYSA-N	281.319	2.662	0	50	CFAA	
CC(C)c1nc(/C=C/c2cnn3c2CCC3)ncc1C(=O)O	656612635	HVVDGBRWAPYGKP-AATRIKPKSA-N	298.346	2.611	0	50	CFAA	
Cc1ncsc1-c1ccc(CN[C@H]2CCOC2)cc1	657416459	SIABGHBPRYRQIQ-AWEZNQCLSA-N	274.389	2.997	0	50	CFAA	
CCOC1CCC(N[C@@H](CO)Cc2ccccc2C)CC1	657984898	LWJQOSJZWYOTJJ-LXPRWKDFSA-N	291.435	2.836	0	50	CFAA	
CC(C)c1nsc(CN2CCCC[C@H]2C[C@H](C)O)n1	585136324	AOQWHBXNEMAARM-RYUDHWBXSA-N	283.441	2.787	0	50	CFAA	
CC[C@H]1CN(c2nnc(C(C)C)s2)CCN1C(C)C	1529119489	XCJSUICJQZHKFN-LBPRGKRZSA-N	282.457	2.971	0	50	CFAA	
O=C(O)CCCNC1(c2ccc(Cl)cc2)CCOCC1	120923687	RMFGPSLBNNSWGA-UHFFFAOYSA-N	297.782	2.800	0	50	CFAA	
O=C(NCc1cccc(Br)c1)c1ccncc1	13327482	WRSOGYRSCYWTSX-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	
Cc1cnc([C@H](C)Nc2ncnc(N)c2Cl)s1	235561434	AOQNIGFWKTXKRS-LURJTMIESA-N	269.761	2.650	0	50	CFAA	
Cc1ncc(Cl)c(NCCC(=O)NC2CCCCC2)n1	1704307703	DHVVCUSMHPGZAQ-UHFFFAOYSA-N	296.802	2.689	0	50	CFAA	
Cc1nc(-c2noc([C@@H]3CNCC34CCCCC4)n2)co1	1615057095	DVUDXCJRWWTQQN-NSHDSACASA-N	288.351	2.670	0	50	CFAA	
C[C@@H](CO)Nc1nc(Cl)cc2cc(F)c(F)cc12	1616038388	NOEHGKKZBBVWAW-LURJTMIESA-N	272.682	2.959	0	50	CFAA	
CCc1c(O)nc(SC)n(C2CCCCC2)c1=O	13957332	DTAINUNTLFVYFY-UHFFFAOYSA-N	268.382	2.738	0	50	CFAA	
CC(C)(NC(=O)[C@H]1CCCc2ccccc21)c1ncccn1	1646191155	PFLREEMDAMADDF-HNNXBMFYSA-N	295.386	2.948	0	50	CFAA	
O=C(N[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1)C1CC1	15073866	ICAOUMQBURKYQA-OAHLLOKOSA-N	292.810	2.831	0	50	CFAA	
COC(=O)CC1CC(N[C@@H]2C[C@@H](C)Oc3ccccc32)C1	424342440	CYQZQVZTRHYHKE-XZNOPERXSA-N	289.375	2.830	0	50	CFAA	
CC(C)[C@H]1C[C@@H](Nc2nccc(-c3cnccn3)n2)CCO1	333554609	NBYAKRTYIPBXCN-SWLSCSKDSA-N	299.378	2.549	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2Cc2ccccc2)o1	237979846	SANSEJIOCRDGIQ-ZDUSSCGKSA-N	299.326	2.825	0	50	CFAA	
CCc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)o1	252432117	WEXZZFLVIRPIKA-RTXFEEFZSA-N	291.347	2.700	0	50	CFAA	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	35051056	TYQYRKDGHAPZRF-INIZCTEOSA-N	294.354	2.781	0	50	CFAA	in-vitro
c1cncc(CCCN2CCO[C@H]3CCCC[C@@H]32)c1	929286133	HTVFPTZBRMXYLB-HOTGVXAUSA-N	260.381	2.658	0	50	CFAA	
CCc1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1	442405	LOJRHZKWIGIKBC-KGLIPLIRSA-N	273.332	2.855	0	50	CFAA	
Clc1cccnc1N1CCN(Cc2nccs2)CC1	179237411	MNESWUPQIAHHNX-UHFFFAOYSA-N	294.811	2.514	0	50	CFAA	
CCc1ncc(CN[C@H]2CCCc3ncccc32)o1	631630849	FZNLYAZNVGAGRZ-AWEZNQCLSA-N	257.337	2.799	0	50	CFAA	
FC1(F)C[C@@H]1n1ccc(C2=CCC3(CC2)OCCO3)n1	2325783197	BVLXCISDULBTOC-LBPRGKRZSA-N	282.290	2.774	0	50	CFAA	
O=C(Nc1ccns1)N1C[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1	2325796873	ZEGJYLCNPMOTCP-IWDIQUIJSA-N	275.377	2.819	0	50	CFAA	
COc1ccc(Cc2nc(-c3ocnc3C)no2)c(C)c1	904079336	HEYVVGPKULBWAD-UHFFFAOYSA-N	285.303	2.941	0	50	CFAA	
O=C(NC(=S)NCc1cccs1)c1cccs1	439844	DMIRSQIPOHWOKJ-UHFFFAOYSA-N	282.415	2.614	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)NC1CCCCC1	3190812	BHQPXOIJFFWOPG-UHFFFAOYSA-N	260.337	2.708	0	50	CFAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccco1	4163574	RZRMXBUXGSABIQ-UHFFFAOYSA-N	282.299	2.568	0	50	CFAA	
O=C(O)c1cc2ccc1CCc1ccc(cc1C(=O)O)CC2	4795445	JNUYMWWPGJJPEY-UHFFFAOYSA-N	296.322	2.967	0	50	CFAA	
CC(=O)N(Cc1nc(-c2ccc(C)cc2)no1)C(C)C	4943579	XNIIPYYCJJLQJI-UHFFFAOYSA-N	273.336	2.802	0	50	CFAA	
CCc1cccc(C)c1NS(=O)(=O)c1cnn(CC)c1	6700451	AVFJYXGXOJEPMA-UHFFFAOYSA-N	293.392	2.575	0	50	CFAA	
O=C(Cc1ccccc1F)Nc1ccc2[nH]ncc2c1	6700520	ZJEXOAAZCJSXFZ-UHFFFAOYSA-N	269.279	2.883	0	50	CFAA	
CCOc1cccc(-c2nc3ccc(O)cc3c(=O)o2)c1	6721365	RPRSCOYEOJXMMK-UHFFFAOYSA-N	283.283	2.959	0	50	CFAA	
C[C@H](CCCO)CCOc1ccc(C(=O)O)cc1	6824173	LAHLVMWVIDUXCC-LLVKDONJSA-N	252.310	2.562	0	50	CFAA	
CCCOc1ccc(C(=O)NCC)cc1Br	8722996	DKGNFSHGLKZFNA-UHFFFAOYSA-N	286.169	2.988	0	50	CFAA	
CSC[C@H](C)C(=O)N1CCSC[C@@H]1C1CCC1	416109068	JNEBWKBHPCMLFS-CMPLNLGQSA-N	273.467	2.730	0	50	CFAA	
CN(C)c1ccncc1CN[C@@H]1COCc2ccccc21	418104817	KTYZZNXSXPAOGI-MRXNPFEDSA-N	283.375	2.509	0	50	CFAA	
CC[C@H](C)N(Cc1ccncc1)C(=O)CCSC	55281718	AGQHNHXLUFDOET-LBPRGKRZSA-N	266.410	2.962	0	50	CFAA	
COc1ccc(C[C@H]2CN(CCCSC)CCO2)cc1	20999838	PKNPOSBQJSLZKY-INIZCTEOSA-N	295.448	2.692	0	50	CFAA	
COc1cccc(Cn2c(C3CCCCC3)n[nH]c2=O)c1	65501826	KCVBVJLNCYCLER-UHFFFAOYSA-N	287.363	2.676	0	50	CFAA	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1[C@@H](C)c1cccnc1	229555710	NRNAWPNJVANNJB-IAOVAPTHSA-N	287.407	2.618	0	50	CFAA	
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1	20251	MRBDMNSDAVCSSF-UHFFFAOYSA-N	281.359	2.840	0	50	CFAA	biogenic,fda
CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1	57262	STJMRWALKKWQGH-SNVBAGLBSA-N	277.195	2.997	0	50	CFAA	biogenic,world
O=C(C[C@H]1CCc2ccccc21)N(CCO)Cc1ccco1	65535543	RJPVDKNYYXOOJP-OAHLLOKOSA-N	299.370	2.721	0	50	CFAA	
CSCC(=O)N1CC[C@H](c2ccc(F)cc2)C1	77407146	OZXWRWSNMLVPMC-NSHDSACASA-N	253.342	2.505	0	50	CFAA	
Fc1cc(F)c(F)c(I)c1F	71790212	WCDGZBXJPUDDGP-UHFFFAOYSA-N	275.970	2.848	0	50	CFAA	
Cc1ccc(Br)cc1-c1cc(CN)[nH]n1	217165282	OSWXKFMGLCQROD-UHFFFAOYSA-N	266.142	2.606	0	50	CFAA	
O[C@@H](c1ncc[nH]1)C1CCN(CC2CCCCC2)CC1	364963214	MZXZZBSVKTXJDL-OAHLLOKOSA-N	277.412	2.735	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@@H](C)N(Cc2nnnn2C2CC2)C1	155240836	YFIXCAYYQBTSOM-KGLIPLIRSA-N	297.406	2.694	0	50	CFAA	
Cc1cccnc1C[C@@H](C)N(C)Cc1ccc(N(C)C)nc1	215150066	TXMUFXVPGQWNCS-OAHLLOKOSA-N	298.434	2.914	0	50	CFAA	
Cc1nc(CNC[C@H]2CCOC3(CCC3)C2)cs1	449472206	FFRVKVJHTOZLNV-LBPRGKRZSA-N	266.410	2.890	0	50	CFAA	
Cc1ccc(CNc2ccc(N3CCCC3=O)cn2)o1	158977685	PWCNBWWJJFBYJO-UHFFFAOYSA-N	271.320	2.722	0	50	CFAA	
CC(C)(O)CCc1cccc(C(=O)NCc2cccnc2)c1	72474214	DIOLFBWYENLYNV-UHFFFAOYSA-N	298.386	2.715	0	50	CFAA	
Cc1nc(CN2CCCC[C@@H]2CCn2cccn2)co1	77407559	HUTIPFVHSSNVPB-OAHLLOKOSA-N	274.368	2.624	0	50	CFAA	
CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(C/C=C/c2ccccc2)C1	284554273	LSZIWUZSJYVMTR-GRLYAWNKSA-N	298.390	2.588	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(Cl)ccc1C)C1CC(O)C1	222266431	DWPLFSJNFJNIMX-MMWSSPAHSA-N	281.783	2.928	0	50	CFAA	
COC(=O)C12CC=CCC1(CC1(C)OCCO1)CC=CC2	45071543	HITWQACXXAABKK-UHFFFAOYSA-N	292.375	2.985	0	50	CFAA	
CC[C@@H](NC(=O)c1ccn(C)c1C)c1ccncc1	195278116	SJZNPUBTJWFXTE-CQSZACIVSA-N	257.337	2.610	0	50	CFAA	
CCn1nc(CN[C@@H]2CCSC2)c2ccccc21	225360046	WQDLRBRCRCWYDN-LLVKDONJSA-N	261.394	2.651	0	50	CFAA	
Cc1ccc2nc(CNCCCN3CCCC3)cc(O)c2c1	92045650	NBWGMPNZRQQDMN-UHFFFAOYSA-N	299.418	2.824	0	50	CFAA	
Cn1nc(C2CC2)nc1-c1cc(-c2ccccc2F)n[nH]1	95518863	WMPIJSVBTALBFN-UHFFFAOYSA-N	283.310	2.889	0	50	CFAA	
CCCCNC[C@@H]1COc2c(Cl)cccc2C1=O	96026774	VMPTYONPMWDYDY-SNVBAGLBSA-N	267.756	2.921	0	50	CFAA	
C[C@H](Cc1cnccn1)N(C)Cc1ccc(-c2cc[nH]n2)o1	97522166	DNYYHRAJWWCATQ-GFCCVEGCSA-N	297.362	2.523	0	50	CFAA	
CCC(=O)N1N=C2[C@H](C)CN(C)[C@H](C)[C@@H]2[C@H]1c1ccco1	245232373	URLGZASRDBGECB-TWINXVHLSA-N	289.379	2.515	0	50	CFAA	
CCN(Cc1nnc(C(C)C)o1)C[C@@H]1CCCCO1	244866580	VYNUAMIVXSJJQU-LBPRGKRZSA-N	267.373	2.584	0	50	CFAA	
C[C@@H]1OCC[C@H]1N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1	252485890	BOGZFVRGFUNZEY-MELADBBJSA-N	298.427	2.543	0	50	CFAA	
Fc1ccc(COc2cnc(Br)cn2)cc1	255188500	KFSYXPODIWGOFW-UHFFFAOYSA-N	283.100	2.957	0	50	CFAA	
c1ccc(NCCCN[C@H]2[C@H]3OC[C@H]4C[C@@H]2C[C@@H]43)cc1	863982641	XNFMLFZQGWKSDH-GJVDQKBNSA-N	272.392	2.502	0	50	CFAA	
CCCOc1cncc(NC(=O)[C@@](C)(N)c2ccccc2)c1	638583031	GLESMTJPRQYPHM-KRWDZBQOSA-N	299.374	2.683	0	50	CFAA	
Fc1cccc(OC[C@H]2CCCN(c3ncccn3)C2)c1	826620251	COPUEEJFUZFFKE-ZDUSSCGKSA-N	287.338	2.911	0	50	CFAA	
CC[C@H](OC)C(=O)NC1(Cc2ccccc2C)CC1	822551353	DZNWLIBTGRRKOG-AWEZNQCLSA-N	261.365	2.611	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(C)c(O)c(C)c1)c1ncc(C)[nH]1	584889852	HJCQZUKMTHGBCX-CYBMUJFWSA-N	287.363	2.922	0	50	CFAA	
CN(C[C@@H]1CCC[C@H]1O)C(=O)c1ccc2ccccc2c1O	270133819	OTPRFAGOTDXVBR-XJKSGUPXSA-N	299.370	2.778	0	50	CFAA	
Cc1n[nH]cc1CN(C)Cc1ccc(C(F)(F)F)nc1	670468295	XJCLISILGXDQJU-UHFFFAOYSA-N	284.285	2.764	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](Sc2ncc[nH]2)C1	585118797	CHHRQSGCSZUQBY-VIFPVBQESA-N	269.370	2.511	0	50	CFAA	
C[C@@H]1C[C@@H](NCc2cc3ccccc3n2C)CCN1C	585118626	WCFJVJDFJXUAKJ-HIFRSBDPSA-N	271.408	2.751	0	50	CFAA	
CC(C)COc1cccc(CN[C@@H](C(=O)O)C(C)C)c1	170612866	URXIRNDRIWGVPS-OAHLLOKOSA-N	279.380	2.920	0	50	CFAA	
CO[C@]1(C)CCCN(C(=O)C[C@H](C)c2c(C)n[nH]c2C)C1	279602601	BGWDKPPBYKYZSQ-MEDUHNTESA-N	293.411	2.548	0	50	CFAA	
CC(C)(C)CCC(=O)N1CCCC[C@H]1CC(=O)O	301758427	IAEKUMQWYWULPW-NSHDSACASA-N	255.358	2.669	0	50	CFAA	
C[C@H]1CCCN(S(=O)(=O)c2cnc3ccccc3c2)C1	408375365	OKRDCQYUIFYOLK-LBPRGKRZSA-N	290.388	2.655	0	50	CFAA	
CC(C)(C)C[C@@H]1CCN(C(=O)c2ccc[n+]([O-])c2)C1(C)C	408521398	SGFWUMMSZNWEJG-AWEZNQCLSA-N	290.407	2.997	0	50	CFAA	
O=c1ccc(F)cn1Cc1coc(-c2cccs2)n1	190752516	GMDYMRXQFHBUOR-UHFFFAOYSA-N	276.292	2.752	0	50	CFAA	
FC(F)COc1ccc(CNc2cccnn2)cc1	191837492	AKJHXDQSLRQFEK-UHFFFAOYSA-N	265.263	2.733	0	50	CFAA	
CCN1CCN(c2cccc(NCc3ccccn3)c2)CC1	191886238	SRLXAALNGDPIPS-UHFFFAOYSA-N	296.418	2.836	0	50	CFAA	
CC(C)(C)c1cc(CN2CCOC[C@H]2C2CCC2)no1	564929802	HGKSVXDACCZBOD-AWEZNQCLSA-N	278.396	2.973	0	50	CFAA	
c1ccc([C@@H]2CCCN(CC3CCNCC3)C2)cc1	662213163	VEFGZHQCALFVPL-QGZVFWFLSA-N	258.409	2.866	0	50	CFAA	
CC1(C(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@H]32)CCOCC1	676457047	RSXQOWONZJHAQR-ARFHVFGLSA-N	285.387	2.648	0	50	CFAA	
CCOc1cc(C)c(CNCC(=O)N(C)C)cc1C(C)C	1506404896	SFNNYERZGRXAMF-UHFFFAOYSA-N	292.423	2.695	0	50	CFAA	
CN(C)C(=O)c1cccc(Br)c1Cl	159530759	KDTLIGWXEIEHCY-UHFFFAOYSA-N	262.534	2.804	0	50	CFAA	
Cc1ccc/c(=N/S(=O)(=O)c2ccc3ccccc3c2)[nH]1	209687	DUFNWOFGPYTYTO-UHFFFAOYSA-N	298.367	2.766	0	50	CFAA	
Brc1cnc(Nc2ccccc2)nc1	1495463	GQNKPOBYNQYDOB-UHFFFAOYSA-N	250.099	2.983	0	50	CFAA	in-vitro
CC(C)(C)C1CCC(NCCN2CCOCC2)CC1	19637217	RODFCKPVFOJBOA-UHFFFAOYSA-N	268.445	2.513	0	50	CFAA	
Cc1ncn(CCNC(=O)c2sccc2Cl)c1C	1857705408	GIWMBQYYFFPZIH-UHFFFAOYSA-N	283.784	2.645	0	50	CFAA	
CO[C@@H]1CCOC[C@H]1n1ccnc1-c1ccc(C)s1	1857720387	RJAUWFRFJIABFD-VXGBXAGGSA-N	278.377	2.896	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CNC2CCCC2)cc1C	5050830	IOPMSOCYEHUKKP-HNNXBMFYSA-N	263.381	2.575	0	50	CFAA	
Cc1cc(OC[C@H](O)CNC(C)C)cc(C)c1Cl	5924864	BLCABJGPDBLEPQ-GFCCVEGCSA-N	271.788	2.695	0	50	CFAA	
CC(C)(C)CN1C[C@@H](NC(=O)C2(C)CCCCC2)CC1=O	12459260	KBPNPYNUGSORJI-ZDUSSCGKSA-N	294.439	2.720	0	50	CFAA	
O=C(NCc1cccnc1)c1cccc2cccnc12	12545307	PUMQOEAKBJXPDS-UHFFFAOYSA-N	263.300	2.560	0	50	CFAA	
O=C(C1CCOCC1)N1CCO[C@@H](CC2CCCCC2)C1	12709326	OZYORIBKXKZRBA-INIZCTEOSA-N	295.423	2.611	0	50	CFAA	
COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1	13340245	SDXKZPQOVUDXIY-UHFFFAOYSA-N	274.316	2.900	0	50	CFAA	biogenic,in-vitro
CCOc1ccc(Nc2nc(C)c(C)c(=O)[nH]2)cc1	13637053	BRHQDJCXCDWZJO-UHFFFAOYSA-N	259.309	2.529	0	50	CFAA	
Cc1c(C(=O)N(C)[C@@H](C)c2ccccn2)nc2ccccn12	1857697583	FEBXDBGIZLTYHV-LBPRGKRZSA-N	294.358	2.871	0	50	CFAA	
Cc1cccc(-c2nccn2[C@@H]2C[C@@H]3CC[C@H]2O3)n1	1857737108	XSBMQBJAFXLTRG-IACUBPJLSA-N	255.321	2.746	0	50	CFAA	
CN(Cc1ccccc1F)[C@H]1CCOC2(CCNCC2)C1	1857678716	LXJFLKQTBUZWPO-HNNXBMFYSA-N	292.398	2.559	0	50	CFAA	
Cc1nc(CC(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)cs1	1857694887	ZAMTVGUROJQIHO-SCRDCRAPSA-N	278.421	2.937	0	50	CFAA	
c1cn([C@@H]2CCOC2)c(-c2ccc(-c3cc[nH]n3)s2)n1	1857714140	SYSMCOJONNUNBS-SNVBAGLBSA-N	286.360	2.963	0	50	CFAA	
N[C@H](C[C@H]1C=Nc2ccccc21)C(=O)OCc1ccccc1	1857777453	UEWYASHQHHTIFA-GOEBONIOSA-N	294.354	2.947	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3cc(CO)ccc3F)cc2)CN1	1875246017	XKCGYCVBLUNJAG-AWEZNQCLSA-N	285.318	2.589	0	50	CFAA	
CC(C)CCCN1C(=O)[C@]2(CCNC2)c2ccccc21	1875246419	GHAJWESERAVBOM-KRWDZBQOSA-N	272.392	2.701	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)c2cc(OC)ccn2)C1	116024674	IVECJIMUQDKPHO-CYBMUJFWSA-N	294.420	2.838	0	50	CFAA	
C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(C(=O)O)o1	237390479	OEYKLHFPJIVMBA-YPMHNXCESA-N	299.326	2.996	0	50	CFAA	
CC[C@@H](CN[C@H]1CCC(=O)NC12CCC2)c1ccccc1	339001034	YDIZJESHDGKBOM-HOCLYGCPSA-N	286.419	2.971	0	50	CFAA	
CC(C)(C)[C@H](N)C(=O)N1CCC(OC2CCCCC2)CC1	154379083	SHLPNAGLKWQPKK-OAHLLOKOSA-N	296.455	2.700	0	50	CFAA	
CCOc1cc(C(=O)Nc2c[nH]c(=O)c(C)c2)ccc1C	159032586	NIHRPWXCBWJKKO-UHFFFAOYSA-N	286.331	2.643	0	50	CFAA	
C[C@H](NC(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccccc1	263762066	QVNZJJRGFSNRSJ-VUCTXSBTSA-N	296.370	2.705	0	50	CFAA	
O=C(NC1CCC1)N1CC[C@@H](Cc2ccc(F)cc2)C1	265626964	QZDVBYBGVPXCPI-ZDUSSCGKSA-N	276.355	2.952	0	50	CFAA	
Cc1nc(C)c(Cn2cc(NC(=O)C(C)(C)C)cn2)s1	266433279	LDTGHACZJOLEDG-UHFFFAOYSA-N	292.408	2.989	0	50	CFAA	
CN(Cc1ccc(-n2cccn2)cc1)Cc1cscn1	63591122	OCUCZBHEKMFXEQ-UHFFFAOYSA-N	284.388	2.961	0	50	CFAA	
O=C(c1ccc(Br)cc1O)C(F)(F)F	204126507	BEZMDJZXOOKVAK-UHFFFAOYSA-N	269.016	2.900	0	50	CFAA	
COc1cc2c(cc1-c1cnc3ccc(F)cn13)OCO2	2100534381	FXFDDKNYPWEZKP-UHFFFAOYSA-N	286.262	2.878	0	50	CFAA	
CCO[C@H](C)c1ccc(-c2nc(COC)n(C)n2)cc1	2100543380	RKYMNWWVMWENNC-LLVKDONJSA-N	275.352	2.726	0	50	CFAA	
CO[C@@H]1C(C)(C)CN(C(=O)N2C[C@H]3CC[C@H]2C3)C1(C)C	2325783964	OXOJPFZHMKQKEX-RWMBFGLXSA-N	280.412	2.726	0	50	CFAA	
C[C@@H]1OC2(C)CC1(NC(=O)NCC[C@@H]1C[C@H]3CC[C@H]1C3)C2	2325842591	BPBMDNWODCJYSR-QOEZTCEGSA-N	292.423	2.822	0	50	CFAA	
CCCCC[C@H](C)CC(=O)N1CC[C@H]2NC(=O)CC[C@@H]2C1	855680092	JQFLGWXOSLFXIL-RRFJBIMHSA-N	294.439	2.720	0	50	CFAA	
CC[C@H](C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	192650	KUILOHHBEIBAET-JKSUJKDBSA-N	273.376	2.818	0	50	CFAA	
COc1ccc(C)cc1NS(=O)(=O)c1ccccc1	393734	SNCSZUJMKFNFHX-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
COc1ccc(CCNC(=O)[C@H](C)Oc2ccccc2)cc1	453167	PPEOTMIICWFPPK-AWEZNQCLSA-N	299.370	2.821	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccn2)c(C)c1C	619136	KLOFYYIVGJUJIS-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
COc1ccc(C(=O)N2[C@H]3CCC[C@@H]2C[C@H](O)C3)cc1C	2356166431	XHDPMPKIQWAQME-FICVDOATSA-N	289.375	2.522	0	50	CFAA	
OC[C@H]1CCCN(Cc2ccc(-c3ccc(F)cn3)o2)C1	2356167419	YSNHAMPHTSEYPA-LBPRGKRZSA-N	290.338	2.685	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1	3157894	UMRVKOIMFIKJRY-UHFFFAOYSA-N	262.353	2.907	0	50	CFAA	
O=C(Nc1ccn(Cc2ccccc2F)n1)C1CCC1	4750186	ILVFVJFVPHJQQA-UHFFFAOYSA-N	273.311	2.809	0	50	CFAA	
CCn1c(S)nnc1COc1c(C)cccc1C	6519968	JODKQYKPKFRRIQ-UHFFFAOYSA-N	263.366	2.783	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Nc1ncccc1C	6714666	OSSZXLXXFTUBTA-UHFFFAOYSA-N	285.303	2.821	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)N3CCCC3)c2)no1	144516603	XWWPAHLTAMNRFO-UHFFFAOYSA-N	272.308	2.673	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1	346922669	ZIDAKILFLYVNCZ-ULQDDVLXSA-N	284.403	2.577	0	50	CFAA	
CC(C)n1cnnc1CN(C)C(=O)[C@@H]1C[C@H]1c1ccccc1	67851423	LMNMCALYORLXAD-LSDHHAIUSA-N	298.390	2.621	0	50	CFAA	
Cc1n[nH]c(C)c1CCc1nncn1-c1cccc(F)c1	67833627	NHHFYMLEQLCDAO-UHFFFAOYSA-N	285.326	2.532	0	50	CFAA	
Cc1cnc(NCc2ccccc2CN(C)C)nc1N(C)C	65529789	AXNIACJFSFAJQP-UHFFFAOYSA-N	299.422	2.525	0	50	CFAA	
c1ccc(-n2nc(C3CC3)nc2COC[C@H]2CCCO2)cc1	65454115	CKUYBTRWMJVQHI-OAHLLOKOSA-N	299.374	2.840	0	50	CFAA	
CCc1nc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cs1	241408989	NDPPNDRMQKYIIU-WXHSDQCUSA-N	294.420	2.923	0	50	CFAA	
CC(C)(O)C(=O)N1CCC[C@@H](c2ccc(F)cc2)CC1	253432511	KVGUSUCHAWNDOO-GFCCVEGCSA-N	279.355	2.693	0	50	CFAA	
COc1ccc(C)cc1-n1cnnc1[C@H](O)c1ccccc1	67457938	MEFQYOVYKMRLQW-MRXNPFEDSA-N	295.342	2.666	0	50	CFAA	
COc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1	405320	XKWSAXHNXHFNLX-UHFFFAOYSA-N	271.107	2.931	0	50	CFAA	biogenic
Cc1ccc(C)c([C@@H]2CC(=O)Nc3[nH]nc(C)c32)c1	35476205	YPRFTHFFJDBEDW-LBPRGKRZSA-N	255.321	2.809	0	50	CFAA	
Cc1nnsc1C(=O)N1CCc2[nH]c3ccccc3c2C1	72402640	GAIKLOOYTVAQOF-UHFFFAOYSA-N	298.371	2.526	0	50	CFAA	
CCN(CC)c1ccc(-n2ccnc2-c2nccn2C)cn1	77300024	SDNMCTUUPUYBDH-UHFFFAOYSA-N	296.378	2.514	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CC[C@H](O)C3(C)C)c2c1	336031568	JBSGPKOULFGMDX-HNNXBMFYSA-N	287.359	2.981	0	50	CFAA	
Cc1oc2ccccc2c1C(=O)N1CC[C@](O)(C2CC2)C1	336483598	OPVLWTSNPFFDAN-QGZVFWFLSA-N	285.343	2.728	0	50	CFAA	
CC(C)CCOc1ccc(C(=O)N[C@@H](C)CN(C)C)cc1	239359506	AEHXDBDGXYNABG-AWEZNQCLSA-N	292.423	2.791	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)c1cnc([C@@H](C)O)s1	241587861	OXRUUSZNAKBWTC-MRVPVSSYSA-N	280.324	2.896	0	50	CFAA	
CCCC(=O)N[C@@H]1CCCN(C[C@@H]2CC[C@H](C)C2)C1	241965526	UTMUREGGWMXHBR-RRFJBIMHSA-N	266.429	2.803	0	50	CFAA	
NCc1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1	131736476	ABWLLCYTASDWBK-UHFFFAOYSA-N	293.326	2.651	0	50	CFAA	
Cc1nc(-c2ccnc3c2ccn3C)sc1C(=O)O	72429912	IQIKJEODWHJJAF-UHFFFAOYSA-N	273.317	2.703	0	50	CFAA	
COc1ccc(F)c(F)c1CN(C)CCCn1cccn1	215396775	ZFDARYJVSAOOHT-UHFFFAOYSA-N	295.333	2.692	0	50	CFAA	
COCc1ccsc1C(=O)N[C@H]1C[C@@H](OC(C)C)C1	457873661	PGCAHAXHBNTHQF-TXEJJXNPSA-N	283.393	2.580	0	50	CFAA	
N[C@@H]1CC[C@@H]1NC(=O)CC(c1ccccc1)c1ccccc1	72150747	GSGJZYZJSXMTGS-MSOLQXFVSA-N	294.398	2.815	0	50	CFAA	
CSCc1ccc(C(=O)NCCCc2ccncc2)o1	221260609	AUMSLKHQTQBGCE-UHFFFAOYSA-N	290.388	2.900	0	50	CFAA	
CC(C)(C)c1ccc(NC(=O)NC[C@@H]2CCCN2)cc1	414664911	DAPFALOOTVLCPW-AWEZNQCLSA-N	275.396	2.858	0	50	CFAA	
CCc1nc(N[C@H](CC)CO)c2cc(CC)sc2n1	41090326	XMOSYKSXLQRXRF-SECBINFHSA-N	279.409	2.999	0	50	CFAA	
O=C(O)[C@H](Br)c1ccccc1Br	147604237	MSQRTBNBJISKGJ-SSDOTTSWSA-N	293.942	2.970	0	50	CFAA	
CSCc1nc(C2CCOCC2)nn1CC(F)(F)F	96136032	HRYVLFVPDFCPCX-UHFFFAOYSA-N	295.330	2.597	0	50	CFAA	
COCCN(Cc1ccccc1F)C(=O)[C@@H]1CC1(C)C	97636643	ONJKBZUHPSMDDI-ZDUSSCGKSA-N	279.355	2.847	0	50	CFAA	
CCn1cc(C2CCN([C@@H](C)c3cnccn3)CC2)cn1	184495199	ILZPRYJXYDOMJN-ZDUSSCGKSA-N	285.395	2.634	0	50	CFAA	
CCC[C@@H](NC(=O)c1ncoc1C(C)C)c1nccn1C	534633491	QRDXNSIGVBGTRP-LLVKDONJSA-N	290.367	2.803	0	50	CFAA	
Cc1[nH]nc(CN2CCC[C@@H](c3ccncn3)C2)c1Cl	670435478	NYIHTPMQTQTNIV-LLVKDONJSA-N	291.786	2.541	0	50	CFAA	
CCC[C@H](C(=O)NCc1csc(C)n1)n1cccc1	670469767	IHJQDLOSKCCQEF-CYBMUJFWSA-N	277.393	2.911	0	50	CFAA	
CC(C)C1CC(NC(=O)c2n[nH]cc2C(F)(F)F)C1	1875269555	UGKXONWKXHFSHW-UHFFFAOYSA-N	275.274	2.593	0	50	CFAA	
c1ccc2[nH]c(CCNC3CSCCSC3)nc2c1	952960591	YXFPSEYMZGLYDC-UHFFFAOYSA-N	293.461	2.544	0	50	CFAA	
C=CC(=O)N[C@]1(Cc2ccc(Cl)cc2)CCCOC1	1338395147	RPZRVPNFCSSWKP-HNNXBMFYSA-N	279.767	2.734	0	50	CFAA	
CC(C)c1ccc(NC(=O)CN[C@@H](C)c2cn[nH]c2)cc1	273961251	FSSMFGGMDQPPQO-LBPRGKRZSA-N	286.379	2.822	0	50	CFAA	
COc1ccnc(NC(=O)[C@@H]2CCCc3cccnc32)c1	192647774	QEGPRZSCMPQLOK-CYBMUJFWSA-N	283.331	2.544	0	50	CFAA	
Cc1noc2ncnc(NC[C@@H]3Cc4ccccc43)c12	193389840	MLCSJFNHQJZHSW-NSHDSACASA-N	266.304	2.678	0	50	CFAA	
CN(C)c1ccc(NC(=O)N2CCSC(C)(C)C2)nc1	193827374	GWMBINJMFFMKSK-UHFFFAOYSA-N	294.424	2.507	0	50	CFAA	
O=C(OC[C@@H]1CC1(Cl)Cl)c1cccc2[nH]ncc12	749198172	DOLRPLAXTNHNFX-ZETCQYMHSA-N	285.130	2.914	0	50	CFAA	
COCCn1nc(C)c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1C	110668742	CORFCWNRGRFDPA-IHRRRGAJSA-N	291.395	2.521	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ncc(Br)s1	145225180	KZWLYPGSSJIELD-UHFFFAOYSA-N	293.186	2.930	0	50	CFAA	
O=C(c1nc[nH]c2nccc1-2)N1CC[C@@H](c2ccccc2)C1	1631288101	JOOMQWOZBQTOIR-CYBMUJFWSA-N	292.342	2.539	0	50	CFAA	
Cc1nsc(NC(=O)N2C[C@H]3C[C@@H]3C2)c1Cl	1857531493	DUVOJLCQRIAGQD-RNFRBKRXSA-N	257.746	2.589	0	50	CFAA	
O=C(N[C@H]1CCCCCC[C@@H]1O)c1ccc(Cl)o1	1857676246	MELLLSVXJMZQFU-UWVGGRQHSA-N	271.744	2.747	0	50	CFAA	
COc1cc(C(=S)N2CCCCC2)ccc1O	13130697	WWPIFOBKKAFENH-UHFFFAOYSA-N	251.351	2.562	0	50	CFAA	
Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2ccncc2)c1	13710444	XSGRVEPICUNHSV-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
CCN1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1	16602998	RZALMIYDNOCVLY-UHFFFAOYSA-N	290.451	2.803	0	50	CFAA	
C/C=C/C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1	5494769	FYSBVGGWFCSMDN-UDMGJJCDSA-N	258.321	2.586	0	50	CFAA	
O=C(N[C@@H]1CCCc2sccc21)C1(O)CCCCC1	137374985	INSNMHSMTUUAFA-GFCCVEGCSA-N	279.405	2.937	0	50	CFAA	
Cn1cc(C(N)=O)cc1C(=O)Nc1ccc(C2CCC2)cc1	488661584	NOSDMZQQIWRMLD-UHFFFAOYSA-N	297.358	2.644	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H]2CCCC[C@]21c1ccccc1	163844071	OTRKQYCMWXGHDG-ZBFHGGJFSA-N	291.416	2.880	0	50	CFAA	
CCCCc1nnc(NCc2cccc3c2OCC3)o1	902044374	VONKYMPYEPIQRD-UHFFFAOYSA-N	273.336	2.959	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)N1CCC[C@@H]1C1(O)CC1	1772806454	YKWNPPBEMFRHDU-CYBMUJFWSA-N	279.767	2.778	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(NCCCc2cn[nH]c2)n1	1775985408	QUSYBIFWKNAWCO-UHFFFAOYSA-N	285.273	2.572	0	50	CFAA	
COc1ccc(CN[C@H](C)C(C)(C)OC)cc1F	252493999	NIHKXXDHJMFQDU-SNVBAGLBSA-N	255.333	2.737	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CC(=O)OC23CCCC3)cc1	610695	FTOZNDHHDQWQDH-CYBMUJFWSA-N	289.331	2.510	0	50	CFAA	
CCCCn1c(CCCNC=O)nc2ccccc21	4809823	ROEQEAYRCKQQDT-UHFFFAOYSA-N	259.353	2.515	0	50	CFAA	
CCOC(=O)c1nn2cc(-c3ccc(C)cc3)nc2s1	1857798346	HVROXACYACQVIC-UHFFFAOYSA-N	287.344	2.943	0	50	CFAA	
Fc1cc(Cl)ccc1CNC[C@@H]1CCCNCC1	2325773130	WBNVSLMEVATOKV-LLVKDONJSA-N	270.779	2.958	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1Br	70620	WEHGXHAEMRDSAH-NSHDSACASA-N	298.180	2.666	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)NCc1cccnc1	476240	FBOKUDZDEPKMBC-HNNXBMFYSA-N	270.332	2.555	0	50	CFAA	
CCOc1ccc(-c2n[nH]cc2C=O)cc1Cl	618040	RLCRFZUDXDARPS-UHFFFAOYSA-N	250.685	2.941	0	50	CFAA	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCCC2)c1C	619676	SZDHODJWXBCEKM-UHFFFAOYSA-N	267.394	2.705	0	50	CFAA	
CO[C@@H]1CCCN(Cc2ccccc2-c2cnn(C)c2)C1	2356167189	JSAQZRREQNMKGT-MRXNPFEDSA-N	285.391	2.698	0	50	CFAA	
CC(=O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	2729184	MLPFDTLCMOBABK-ZIAGYGMSSA-N	289.331	2.719	0	50	CFAA	
COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3	8578613	IXRKDGGGFFCRIR-UHFFFAOYSA-N	257.289	2.721	0	50	CFAA	biogenic,in-vitro
O=C1[C@@H](SCCO)CCCN1c1ccccc1Cl	603312519	MPUSXXLCFURTEC-LBPRGKRZSA-N	285.796	2.561	0	50	CFAA	
CN1[C@H]2CC[C@H]1CC(OC(=O)/C=C\c1ccccc1)C2	105131641	WTIWQHQPUWFUPX-UGZXISOKSA-N	271.360	2.868	0	50	CFAA	
CCOc1cc(CN2C[C@H](C)O[C@H](C)C2)ccc1OC	23114715	SJLAVBCEPGFHJD-BETUJISGSA-N	279.380	2.703	0	50	CFAA	
CC(C)n1nc2c(c1NC(=O)NCC(F)(F)F)CCC2	346342029	DDSICJICTLRXKJ-UHFFFAOYSA-N	290.289	2.637	0	50	CFAA	
O=c1c2c(-c3ccco3)ccnc2[nH]n1-c1ccccc1	100421068	KIKOUWVHWZCMHV-UHFFFAOYSA-N	277.283	2.974	0	50	CFAA	
C[C@H](CCc1ccccc1)NCCSc1cnn[nH]1	65398020	GAPVOTSQBOBUDA-GFCCVEGCSA-N	276.409	2.508	0	50	CFAA	
C[C@H](CCn1cccn1)Nc1ncnc2sccc12	32573408	COYISFZAGJCXEB-SNVBAGLBSA-N	273.365	2.779	0	50	CFAA	
CO[C@@H]1CCCN(CCN2CC[C@H](c3ccccc3)C2)C1	39447834	FIJPMISJQKYIGK-ZWKOTPCHSA-N	288.435	2.587	0	50	CFAA	
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1	1756267	OWNAXTAAAQTBSP-UHFFFAOYSA-N	279.340	2.667	0	50	CFAA	biogenic
Cc1ccnc(NC(=O)c2cccc([C@@H]3CCOC3)c2)n1	253418685	IONMJGPQJJLEDD-CQSZACIVSA-N	283.331	2.541	0	50	CFAA	
CC1=NN(C(=O)c2cccs2)[C@](O)(c2ccccc2)C1	4867577	CTWOMUGDGGQCRJ-OAHLLOKOSA-N	286.356	2.815	0	50	CFAA	
COc1cccc2ncn([C@@H](C)Cc3ccccn3)c(=O)c12	32587122	KUDRBWVIFDWSKQ-LBPRGKRZSA-N	295.342	2.604	0	50	CFAA	
CC(C)[C@H](C(=O)Nc1nccn1C)c1ccccc1	412735015	UPJRCRDIHCGDRL-ZDUSSCGKSA-N	257.337	2.798	0	50	CFAA	
CC1CCC2(CC1)CCN(C(=O)[C@H]1CC13CCNCC3)C2	372352140	UZDKCAPSTXGNBW-ISXOHVOVSA-N	290.451	2.805	0	50	CFAA	
O=C(c1ccc(F)cc1)N1C[C@H](CO)c2ccccc21	334191259	JRVTZGFPIDNHMA-GFCCVEGCSA-N	271.291	2.562	0	50	CFAA	
CSC(C)(C)CNC(=O)Cc1cc(F)c(F)cc1F	129096119	MZOIXQVMZWXRFY-UHFFFAOYSA-N	291.338	2.904	0	50	CFAA	
CC(C)Cc1ccc(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)cc1	219778798	ZEEFPEAIAWJYSQ-PMPSAXMXSA-N	273.376	2.792	0	50	CFAA	
Cc1ccccc1OCCN1CCC(c2ccnn2C)CC1	195513314	SHHCJBKDRJNJAG-UHFFFAOYSA-N	299.418	2.987	0	50	CFAA	
COc1cc(OC)c2nc(-c3cnn(C)c3)cc(C)c2c1	426531769	PGKCCWHOGURVQL-UHFFFAOYSA-N	283.331	2.961	0	50	CFAA	
Cc1cccc(N2CCC(NC(=O)NC3CCC3)CC2)c1	426370693	VVPCSPOJEMBDPE-UHFFFAOYSA-N	287.407	2.816	0	50	CFAA	
CC[C@H](NCc1nncn1C)c1cccc(Cl)c1F	161560409	IJJRELBPTYTKLH-NSHDSACASA-N	282.750	2.849	0	50	CFAA	
CCOC(=O)Nc1nc2cc(OC(C)C)ccc2[nH]1	43191552	RPMANRRILJNZOX-UHFFFAOYSA-N	263.297	2.919	0	50	CFAA	
O=C(NCCn1cccc1)N(Cc1ccsc1)C1CC1	84456366	VJRQLJXULUEIKU-UHFFFAOYSA-N	289.404	2.924	0	50	CFAA	
CC(=O)Nc1nc(C(=O)N2CC(C)(C)[C@@H]2C(C)C)cs1	335964807	RJIBLLIEABYITM-NSHDSACASA-N	295.408	2.608	0	50	CFAA	
CC1=CCN(C(=O)N[C@H](C)c2csc(C)n2)CC1	335715916	CHAMJIIVYXNBHJ-SNVBAGLBSA-N	265.382	2.874	0	50	CFAA	
C[C@H]1COCCN1C(=O)c1csc2ccccc12	295355397	GWAMOYRJSFPOON-JTQLQIEISA-N	261.346	2.762	0	50	CFAA	
Cc1ccc([C@@H](C(=O)NC(C2CC2)C2CC2)N(C)C)cc1	95361292	FLZKGOWZNOZDHQ-KRWDZBQOSA-N	286.419	2.903	0	50	CFAA	
Cc1cc2cccc(C(=O)N[C@H]3CC[C@@H](N)CC3)c2o1	244734404	NEZSBCPGPGHQFV-BETUJISGSA-N	272.348	2.741	0	50	CFAA	
C=CC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1	863971148	GXVVOHVWYJKWFI-NSHDSACASA-N	251.276	2.857	0	50	CFAA	
O=C(NCc1cc(F)c(F)c(F)c1F)NC1CCC1	534592751	XKZUVGXWBUXOQM-UHFFFAOYSA-N	276.233	2.595	0	50	CFAA	
CC(=O)N1CCC[C@H](Nc2cccc(C(F)(F)F)n2)C1	534656585	DXBSTUNHYANRLW-JTQLQIEISA-N	287.285	2.523	0	50	CFAA	
C[C@@H](c1ccc(-c2cncc(C(=O)O)n2)cc1)N1CCCC1	534660464	XBQDRDMBPDOQGI-LBPRGKRZSA-N	297.358	2.999	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1C(=O)CC1CCC(F)(F)CC1	630102463	UPUCPJKONCBJBN-NSHDSACASA-N	289.322	2.668	0	50	CFAA	
CCC[C@@H](C(=O)N1CCC(OCC)CC1)n1cccc1	584894782	UUBIUZJWWHCAIG-HNNXBMFYSA-N	278.396	2.857	0	50	CFAA	
CC(C)C(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C1	685943541	VKLXUSISEXYSRC-SOUVJXGZSA-N	294.439	2.576	0	50	CFAA	
C=CC(=O)N(Cc1cc2c(o1)CCCC2)C[C@@H]1CCCO1	1875388516	FFUSLIYWIZETHB-AWEZNQCLSA-N	289.375	2.852	0	50	CFAA	
Cc1ccoc1C(=O)NCCCNc1nc2ccccc2[nH]1	270544690	DCKZLDPMVJNQDL-UHFFFAOYSA-N	298.346	2.696	0	50	CFAA	
CCc1nc(C)sc1CNC(=O)c1csc(C)n1	952965947	DITILOXYEJFMJK-UHFFFAOYSA-N	281.406	2.709	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1ccc(C)n1C	952868886	VEFPRDNZBIIMOJ-CQSZACIVSA-N	271.364	2.952	0	50	CFAA	
Cc1ccc(CN(CCCO)Cc2c(C)n[nH]c2C)cc1	952867259	LCYYYVUKNSTMSX-UHFFFAOYSA-N	287.407	2.720	0	50	CFAA	
CN(C)Cc1ccc(-c2noc(-c3coc(CO)c3)n2)cc1	888095481	INCXBMNOWLZSIB-UHFFFAOYSA-N	299.330	2.551	0	50	CFAA	
O=C(N[C@H]1CCOC1)C1CCC(c2ccccc2)CC1	170052420	NKJRHPLMQQBSFK-GPANFISMSA-N	273.376	2.866	0	50	CFAA	
C[C@@H](c1cccs1)N(C)C(=O)Nc1cnns1	170612384	QOIYMYUFQHRRAM-ZETCQYMHSA-N	268.367	2.825	0	50	CFAA	
CC(C)(C)[C@H]1CCC[C@@H](NC(=O)c2nccnc2N)CC1	170602507	YEUVSRZEHHAUKU-NWDGAFQWSA-N	290.411	2.784	0	50	CFAA	
COC(C)(C)C(=O)NCC1(N2CCCCC2)CCCCC1	170967663	RNBCNTSKWRLFAQ-UHFFFAOYSA-N	296.455	2.716	0	50	CFAA	
Brc1nn([C@H]2CCCCO2)c2ncccc12	95631082	SWWVASLRSRLYJD-SECBINFHSA-N	282.141	2.893	0	50	CFAA	in-vitro
CSc1ccc(CNCC2(C)CCN(C)CC2)o1	585118327	KPRYXDZRPZDFPD-UHFFFAOYSA-N	268.426	2.823	0	50	CFAA	
Cc1nc2c(c(N[C@@H](C)C3CCN(C)CC3)n1)CCCC2	679838554	RLNUTLQIGVXCSH-LBPRGKRZSA-N	288.439	2.806	0	50	CFAA	
Cc1cc(N2CCC[C@@](C)(c3ccccc3)C2)nc(N)n1	733304455	YXCDOYCFGRKMJV-QGZVFWFLSA-N	282.391	2.925	0	50	CFAA	
CC[C@@H](C)CC(=O)N1CCc2c(cccc2NC(C)=O)C1	189183856	LWEUBDCTEFSMJY-GFCCVEGCSA-N	288.391	2.966	0	50	CFAA	
Cc1cc(NC(=O)Cc2c(C)n[nH]c2C)c(C)c(C)c1O	189853257	SFIYXABLJAXGKN-UHFFFAOYSA-N	287.363	2.839	0	50	CFAA	
COCC(C)(C)N(Cc1ccccc1)C(=O)c1cocn1	225570316	XLRXQPDDSXNYTK-UHFFFAOYSA-N	288.347	2.742	0	50	CFAA	
C[C@@H](C[C@@H](O)c1ccc(F)cc1)NC(=O)c1cncs1	766726098	SKEULKWOCQXDTF-JOYOIKCWSA-N	294.351	2.524	0	50	CFAA	
Cc1ccccc1OC1CN([C@H](C)CN(C)C(C)C)C1	1506402340	QLDFSXNCQBNTAZ-OAHLLOKOSA-N	276.424	2.787	0	50	CFAA	
Cc1cc2c(c(Br)cn2CCN)c(Cl)n1	1501018252	OECSTBWLGAPPQV-UHFFFAOYSA-N	288.576	2.719	0	50	CFAA	
CC(C)n1cnnc1CN(C)[C@H]1CCN(c2ccccc2)C1	1506415675	BFOTZCYZIPFRNC-INIZCTEOSA-N	299.422	2.570	0	50	CFAA	
CC1=N[C@H](Cc2ccccc2)C(=O)Nc2ccc(O)cc21	1615057521	FJHKSSQWSYORDK-MRXNPFEDSA-N	280.327	2.765	0	50	CFAA	
Cc1c[nH]c(-c2nccn2-c2ccc3nc(C)[nH]c3c2)n1	1772812522	MQANMWQNHLFGPP-UHFFFAOYSA-N	278.319	2.756	0	50	CFAA	
CCOc1ccc(NC(=S)NC(=O)c2ccco2)cc1	5499876	YXDXUULNGFDWNY-UHFFFAOYSA-N	290.344	2.805	0	50	CFAA	
C[C@@H](O)CNCc1ccccc1OCc1ccccc1	5912751	HNHDZVLNVJHJON-CQSZACIVSA-N	271.360	2.736	0	50	CFAA	
C[C@@H](Cn1cncn1)C(=O)Nc1cc(Cl)cc(Cl)c1	12383644	XSTMUQCMYVZXEN-QMMMGPOBSA-N	299.161	2.860	0	50	CFAA	
COc1ccc(N(C(=O)[C@H]2CCOC2)[C@@H](C)C2CC2)cc1	124581574	KPMABDCQNNRPLD-JSGCOSHPSA-N	289.375	2.863	0	50	CFAA	
C/C(=C\c1ccc(C)cc1)C(=O)N[C@H](C)c1nn(C)cc1O	1653244336	CTEULNHIHVKZJO-CNELAYHGSA-N	299.374	2.715	0	50	CFAA	
CCOc1ccc(-c2cccc(S(C)(=O)=O)c2)nc1	1239832111	ABRLMPCXRWFDTE-UHFFFAOYSA-N	277.345	2.551	0	50	CFAA	
C=CC(=O)N1C[C@@H](c2cccc(F)c2)OCC1(C)C	1120461351	YVADLWUZUPPWDT-ZDUSSCGKSA-N	263.312	2.690	0	50	CFAA	
CC(=O)c1cccc(NS(=O)(=O)c2cccc(C)c2)c1	387201	FMLALIVIPLSSIZ-UHFFFAOYSA-N	289.356	2.998	0	50	CFAA	
CCOCc1ccccc1NC(=O)c1ncccc1O	123390764	JJDOXRIYKWWWRD-UHFFFAOYSA-N	272.304	2.576	0	50	CFAA	
CN(C)C(=O)c1cccc(NC(=O)c2ccccc2)c1	6419431	VRGGZTQIJBZRSR-UHFFFAOYSA-N	268.316	2.641	0	50	CFAA	
COc1ccc(Cc2nc(-c3nc(C)c[nH]3)no2)c(C)c1	904111480	UISKHWQSMSZFSH-UHFFFAOYSA-N	284.319	2.676	0	50	CFAA	
Cc1c(NC(=O)C2CCCC2)c(=O)n(-c2ccccc2)n1C	90870	YLCGZCMDNNNIJF-UHFFFAOYSA-N	299.374	2.613	0	50	CFAA	
O=C(Nc1cccc(F)c1)c1c(O)[nH]c2ccccc2c1=O	17994901	WPUHBOJUTFQPOE-UHFFFAOYSA-N	298.273	2.625	0	50	CFAA	
O=S(=O)(Cc1ccccc1)Nc1ccccc1F	29810	HTUNUIUXOKJZQP-UHFFFAOYSA-N	265.309	2.768	0	50	CFAA	
O=C1[C@H](Cc2ccccc2)NC(=S)N1C1CCCCC1	308386	RJUBLEHXTNLRRP-AWEZNQCLSA-N	288.416	2.647	0	50	CFAA	
C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)c1ccccc1	437750	RLEBYZJBMZZXSZ-XJKSGUPXSA-N	269.344	2.881	0	50	CFAA	
Cc1ccc(NC(=O)CSc2nnc(C)s2)cc1	515959	RGKKITQTBCVENU-UHFFFAOYSA-N	279.390	2.886	0	50	CFAA	
Cc1ccccc1NC(=O)Nc1ccc(-n2ncnn2)cc1	1076035	IUBYILOGDAKHJP-UHFFFAOYSA-N	294.318	2.615	0	50	CFAA	
O=C(O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1	1782242	QOBLMSXUHNMBDB-UHFFFAOYSA-N	296.278	2.923	0	50	CFAA	biogenic
COc1cc(-c2ccc(O)c(C)n2)cc(OC)c1OC	2356150187	PYOLIIKIMAVFRM-UHFFFAOYSA-N	275.304	2.788	0	50	CFAA	
COc1cc(C(=O)NCc2ccccc2)ccc1OC(C)=O	2877640	MDVXTXDKZDXOBD-UHFFFAOYSA-N	299.326	2.551	0	50	CFAA	
CC[C@@H](CO)NC(=O)Nc1ccc2ccccc2c1	4020030	KXCIMAPPPQSQGB-ZDUSSCGKSA-N	258.321	2.732	0	50	CFAA	
Cc1cc([C@@H]2C(=O)CC(=O)C[C@@H]2c2ccccc2)on1	4638400	GZGDWGHQWNZRJL-CJNGLKHVSA-N	269.300	2.782	0	50	CFAA	biogenic
Fc1cc(F)cc(NC(=S)NCc2cccnc2)c1	4741395	USFLSKANDXCJJP-UHFFFAOYSA-N	279.315	2.846	0	50	CFAA	
COC(=O)c1cccc(NC(=O)Cc2cccc(C)c2)c1	6726747	RTQKNCDEBLZOGV-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
c1ccc2c(N3CCOCC3)c3c(nc2c1)CCC3	6896863	AUFKTXNEJAAMFI-UHFFFAOYSA-N	254.333	2.560	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(CN2CCCC2)cc1	10338076	XGNJVFPRLJUENP-UHFFFAOYSA-N	260.381	2.811	0	50	CFAA	
Cc1cccc(Cn2c(CCO)nc3ccccc32)c1	8786066	JHFBMBSIYAGOFV-UHFFFAOYSA-N	266.344	2.928	0	50	CFAA	
CCC(CC)NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1	9197634	CODOSEZCCIZFRT-ZDUSSCGKSA-N	288.391	2.653	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)CCc1ccccc1	248079619	ABJHTZWHILESBO-DLBZAZTESA-N	286.419	2.704	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCc2cccs2)cs1	20351196	OJUQSGNIFLZRSJ-UHFFFAOYSA-N	279.386	2.871	0	50	CFAA	
COc1ccc(CN2CCC[C@@H](C(N)=O)C2)c2ccccc12	23281866	FCOMFRNUTWRVLE-CQSZACIVSA-N	298.386	2.546	0	50	CFAA	
CCSC[C@H](C)NCc1noc(-c2ccco2)n1	67872395	ZNJJKUGNLQRMKQ-VIFPVBQESA-N	267.354	2.561	0	50	CFAA	
Cc1ccn(-c2ccc(N3CC[C@@H]4CCCC[C@H]43)nn2)n1	230144216	AYOCPZKMVCIEPN-UONOGXRCSA-N	283.379	2.740	0	50	CFAA	
NCCc1cc(N[C@H](c2ccccc2)c2ccco2)ncn1	67695220	TVQKOHFQDIKCNJ-QGZVFWFLSA-N	294.358	2.772	0	50	CFAA	
Cc1ccc2nc(CNCc3csc(N)n3)[nH]c2c1C	67955293	JGOATBCBJWWFJM-UHFFFAOYSA-N	287.392	2.508	0	50	CFAA	
Fc1ccc(NCCc2csc(N3CCCC3)n2)nc1	253415568	ZRFBEECHRXRMDA-UHFFFAOYSA-N	292.383	2.932	0	50	CFAA	
CC[C@@H](C)NC[C@H](O)COc1ccc(Cl)c(C)c1	32119659	PLOMLGYSFVSGPV-NEPJUHHUSA-N	271.788	2.776	0	50	CFAA	
O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CCCO1	2659742	FOTHZHJCNJAJNH-JTQLQIEISA-N	259.227	2.823	0	50	CFAA	
O=C(c1cc(O)n[nH]1)N1CCCC[C@@H]1c1ccc(F)cc1	71736136	ISQMDQUCOOWYTK-CYBMUJFWSA-N	289.310	2.622	0	50	CFAA	
O=C(O)CCN1CCC(Cc2ccc(F)cc2)CC1	262192747	GFMLSUKPEPUOCK-UHFFFAOYSA-N	265.328	2.555	0	50	CFAA	
Cn1cc(CCN2Cc3ccccc3C3(CCC3)C2)cn1	375690947	ROMFYKWJZRVHEY-UHFFFAOYSA-N	281.403	2.900	0	50	CFAA	
CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(C)c(Cl)c1	219376834	WPAGDFFDZKCSJL-ZIAGYGMSSA-N	297.782	2.572	0	50	CFAA	
COc1ncnc2ccc(-c3ccc(CO)cc3)cc12	32578193	CMVUKCSTZIJIIB-UHFFFAOYSA-N	266.300	2.798	0	50	CFAA	
CO[C@H](c1ccccc1)[C@H](C)N[C@H]1CCCC[C@@H]1CO	239654044	BMLKPBJNXKZGNN-ORQFMDKSSA-N	277.408	2.903	0	50	CFAA	
O=C(c1ncc(F)cc1F)N1CCC[C@H]1c1nccs1	218978499	XURMRDIUQOOAOH-JTQLQIEISA-N	295.314	2.794	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@H](CCCO)C1)c1ccc(F)cc1	457127761	XCTBDIJFZWEEHO-KGLIPLIRSA-N	293.382	2.940	0	50	CFAA	
CCc1nc(N[C@@H]2COC3(CCCC3)C2)ncc1C	426545224	VZIRJPTXAARSRL-LBPRGKRZSA-N	261.369	2.861	0	50	CFAA	
COCC[C@@H]1CCCCN1C(=O)CCOc1ccccc1	221249702	QGGWZCHZILKCTH-HNNXBMFYSA-N	291.391	2.873	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)N[C@@H](C)COC	426489469	BMRVLABCKZLYDA-ZHZWZMEUSA-N	276.380	2.766	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1	140030949	OXOGBBDZZKVSOW-DUBDDPSESA-N	291.322	2.820	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@H](C)N1C[C@H](C)O[C@@H](C)C1	226570338	WHWNGIBGFIHBNW-KKUMJFAQSA-N	290.407	2.740	0	50	CFAA	
Cc1cnc(CN(C)C(=O)N[C@H](C)CCC(C)C)[nH]1	426474067	BNFYCDBEHIPMEG-LLVKDONJSA-N	266.389	2.684	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1	195750313	IGZBMAFHMCJSPF-JQVOGXOBSA-N	293.366	2.861	0	50	CFAA	
Cc1nnc(N2CCC[C@H](C(=O)c3cccs3)C2)o1	91745180	KIGKPTUMQTWLER-JTQLQIEISA-N	277.349	2.539	0	50	CFAA	
OCc1ccc(C[C@H]2CCN(c3ccncc3F)C2)cc1	91416532	QBXWLAVLLLERIZ-OAHLLOKOSA-N	286.350	2.782	0	50	CFAA	
CSCc1ccc(-c2nc([C@H]3CCOC3)no2)o1	96136477	VUSJSNDSMDXZLX-QMMMGPOBSA-N	266.322	2.697	0	50	CFAA	
Cc1ccc(-c2cccc(-n3cccn3)c2)c(N)n1	96149409	GASYFZHROVMIHS-UHFFFAOYSA-N	250.305	2.825	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2c(c1)CCC2	239105305	IEXCBTAXSOJEJO-WMHQRMGPSA-N	297.354	2.637	0	50	CFAA	
CN(CCCc1cccnc1)C[C@@H]1CCN(C)C1(C)C	252482845	DOZVRYVISFQAGJ-INIZCTEOSA-N	275.440	2.676	0	50	CFAA	
C=CC(=O)N1CCC2(CCN(Cc3ccccc3)C2)CC1	863971535	XUXZNEKOXINDJZ-UHFFFAOYSA-N	284.403	2.687	0	50	CFAA	
O=C(O)[C@H](O)c1ccc(Cl)c(OC(F)F)c1Cl	263624988	VUAJQEMUKZLPIS-ZCFIWIBFSA-N	287.045	2.713	0	50	CFAA	
NCc1cc(F)c(Br)c(Br)c1	263623172	FIYRAHHFSPPGOA-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
CCCn1ccnc1CNC(=O)c1ccc(CC)s1	534648375	WZSXHVHPQSFNSV-UHFFFAOYSA-N	277.393	2.847	0	50	CFAA	
CN(Cc1cccc2cnccc12)C(=O)C1CCOCC1	299789883	AGCVWVZKYSXXOV-UHFFFAOYSA-N	284.359	2.620	0	50	CFAA	
C[C@@H](CN1CCCC1)c1ncnn1C1Cc2ccccc2C1	670469125	PCKGFFVKAQHICQ-AWEZNQCLSA-N	296.418	2.817	0	50	CFAA	
C[C@@H]1C[C@H](N[C@H]2CCC(=O)N(C)C2)c2ccccc2S1	685939678	JXDLMNARVYJALB-DYEKYZERSA-N	290.432	2.822	0	50	CFAA	
COc1ccc(CN2[C@H](C(=O)O)CC[C@H]2C2CC2)cc1C	1875283042	CONFXEDJJCGAAZ-GJZGRUSLSA-N	289.375	2.831	0	50	CFAA	
CCc1c[nH]nc1NC(=O)Cc1cc(C)ccc1F	1875265585	RYQLVKUJTURTGN-UHFFFAOYSA-N	261.300	2.601	0	50	CFAA	
COc1cc(C)c(C(=O)OCC(C)C)c(OC)c1	953039218	YUSDRUUAZAXKNC-UHFFFAOYSA-N	252.310	2.825	0	50	CFAA	
CCC1(CC)C[C@@H]1CNCc1c(CO)cnc(C)c1O	952981155	ZOEVGHZKWOAMFP-CYBMUJFWSA-N	278.396	2.504	0	50	CFAA	
O=C(NC1CCC2(CC1)COC2)c1ccc(F)cc1	882752556	JJQNZZVWMOLFRE-UHFFFAOYSA-N	263.312	2.515	0	50	CFAA	
Cn1cc(CN2Cc3ccc(O)cc3C2)c(C2CC2)n1	895559996	XKZTYVCYRQTJEL-UHFFFAOYSA-N	269.348	2.519	0	50	CFAA	
CCCCn1cc(C(=O)Nc2cnn(C)c2CC)c(C)n1	1775996482	JUOVCUGAVMVMLW-UHFFFAOYSA-N	289.383	2.540	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1nccc2ccc(OC)cc12	1776003339	KEGYBDRMTJIQGA-JTQLQIEISA-N	256.305	2.607	0	50	CFAA	
O=C(NCCc1ccc(C(F)(F)F)cn1)OCCCF	1475733822	NZQVLSFZIPSZBE-UHFFFAOYSA-N	294.248	2.729	0	50	CFAA	
c1cc(CNCc2ccc3c(n2)CCCC3)c2c(c1)OCO2	277654861	FZGPXAPTRFQDAH-UHFFFAOYSA-N	296.370	2.979	0	50	CFAA	
CCC(CC)[C@H]1C[C@@H](NC(=O)c2ccncc2)CCO1	170592873	ATCRMCDXAZNWND-LSDHHAIUSA-N	276.380	2.795	0	50	CFAA	
CS[C@@H](C)C(=O)NCc1c(F)cc(F)c(F)c1F	280690555	GHESWSHGLGSNQL-YFKPBYRVSA-N	281.274	2.611	0	50	CFAA	
COC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cccc(O)c1	98213353	ZMTYKJJOKXHQAL-LBPRGKRZSA-N	295.335	2.521	0	50	CFAA	in-vitro
CON(C(=O)Cc1csc(-c2ccccn2)n1)C(C)C	585087455	NBHGJYRHWWVXDY-UHFFFAOYSA-N	291.376	2.546	0	50	CFAA	
O=C(Nc1cccc2c1OCO2)N1CCCC12CCC2	683563450	MPXAENKQJHLNHU-UHFFFAOYSA-N	274.320	2.966	0	50	CFAA	
O=C(Nc1ccc2c(n1)CCCC2=O)c1cc(C2CC2)no1	556805364	WDPNCAOWHNXTIJ-UHFFFAOYSA-N	297.314	2.718	0	50	CFAA	
Cn1cc(NC(=O)NC[C@H]2CCC[C@H]2c2ccccc2)nn1	568842733	JMHLZGBHCQHZTC-KGLIPLIRSA-N	299.378	2.521	0	50	CFAA	
O=C(NCc1cccc(F)n1)c1cc(-c2ccccc2)[nH]n1	748199791	CJDYZGHNGAORBC-UHFFFAOYSA-N	296.305	2.541	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)C(C)(C)n2cccc2)C1	1506419522	DRDDQYUCTDNYSF-CQSZACIVSA-N	278.396	2.641	0	50	CFAA	
Cc1cccc(S(=O)(=O)N2CCCCCC2)c1	463778	AUEWNASARBFXLM-UHFFFAOYSA-N	253.367	2.560	0	50	CFAA	
Cc1cc([C@H](C(=O)O)N(C)CC(F)(F)F)ccc1F	1529188754	BRVOFQCOQUGCHS-SNVBAGLBSA-N	279.233	2.754	0	50	CFAA	
Cc1cn[nH]c1NC(=O)c1csc(CC(C)C)n1	242347009	ZKZQJTUIKMPKLQ-UHFFFAOYSA-N	264.354	2.625	0	50	CFAA	
CC[C@H](N[C@@H]1CCCc2sccc21)C(=O)OC	134975264	SULNIEUJXIJKLX-WDEREUQCSA-N	253.367	2.667	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)C2(Cl)Cl)C1	145927477	JXIGDJHPUNVMQL-NSHDSACASA-N	294.178	2.760	0	50	CFAA	
COc1cc(-c2nc(-c3ccon3)no2)ccc1F	357371367	NJGDBGXDOODXEO-UHFFFAOYSA-N	261.212	2.539	0	50	CFAA	
CN(C)Cc1cc(CNC2CC(C)(c3ccccc3)C2)no1	1615052046	VNXSNYOXUSNVFJ-UHFFFAOYSA-N	299.418	2.946	0	50	CFAA	
O=c1c(O)nc2ccccc2n1-c1ccc(Cl)cc1	12339396	UKPYVXFBLXMUAO-UHFFFAOYSA-N	272.691	2.745	0	50	CFAA	
Cc1ccc(N(Cc2ccco2)S(C)(=O)=O)cc1	16625102	MTUNUYZVABMXFA-UHFFFAOYSA-N	265.334	2.554	0	50	CFAA	
O=C(O)c1ccccc1[C@H]1OC(=O)c2ccccc21	19865029	UBTNYTYIXDTYQT-CYBMUJFWSA-N	254.241	2.645	0	50	CFAA	
O=C(O)c1ccc(Br)c(OC(F)F)c1	204866086	NANDQHMDKLHAMZ-UHFFFAOYSA-N	267.025	2.749	0	50	CFAA	
O=C(N[C@H]1CC[C@@H](C(=O)O)CC1)OCc1ccccc1	100007047	ZVMICQYOGWAOSU-JOCQHMNTSA-N	277.320	2.556	0	50	CFAA	
COc1cc(F)c(-c2nccn2[C@@H]2CCOC2)c(F)c1	1857677352	XKWOWRVBGCIQOZ-SECBINFHSA-N	280.274	2.798	0	50	CFAA	
COC1([C@H](C)NC[C@@](C)(O)c2ccsc2)CCCC1	817578402	VOTRLEZALDDTCG-GXTWGEPZSA-N	283.437	2.893	0	50	CFAA	
CC(C)[C@](C)(O)CNc1ncc(C(F)(F)F)s1	225631992	PSXQBVQZTSNLCO-SECBINFHSA-N	268.304	2.981	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cccc(Cl)c1Cl	13326131	KVQDPWGTFLCWHZ-MRVPVSSYSA-N	274.147	2.902	0	50	CFAA	
CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1	692830333	IKNDJOQUUNLQNC-UHFFFAOYSA-N	283.274	2.688	0	50	CFAA	
Cc1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=O)cc1	617035	UQHYTKPHTFJUPK-UHFFFAOYSA-N	287.702	2.906	0	50	CFAA	
C[C@@H](NC(=O)C1CC2(CCOCC2)C1)c1cscn1	2325757804	OQFXXGPNHLHEMM-SNVBAGLBSA-N	280.393	2.527	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1	362654	SLJIEBMCCUQLNG-CYBMUJFWSA-N	255.317	2.770	0	50	CFAA	
COc1ccc(CC(=O)Nc2cccc(OC)c2)cc1	585157	ILNDMHXCLPLGFY-UHFFFAOYSA-N	271.316	2.885	0	50	CFAA	
CC(=O)CC(=O)NC(c1ccccc1)c1ccccc1	2170614	ABGMINJTSIRQQK-UHFFFAOYSA-N	267.328	2.871	0	50	CFAA	
COc1ccc(C=O)cc1COc1cccc(C=O)c1	2505993	UPVIFBBMBQXKEP-UHFFFAOYSA-N	270.284	2.899	0	50	CFAA	
Cc1nc(NC(=O)Cc2noc3ccccc23)nc(C)c1C	2356148797	SIHREKOWSHULRZ-UHFFFAOYSA-N	296.330	2.724	0	50	CFAA	
c1csc([C@@H]2CCCCN2Cc2ccn3ncnc3c2)n1	2356149948	YYXFSTPEBOROBW-ZDUSSCGKSA-N	299.403	2.913	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2cccs2)cc1F	6741079	RQNYFZKTJJSKLP-UHFFFAOYSA-N	271.338	2.996	0	50	CFAA	
Cc1ccc(NC(=O)C[C@@H](C)n2nc(C)nc2C)cc1	7616310	CIVIDPGEERWEGZ-LLVKDONJSA-N	272.352	2.793	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(C=O)sc2C1	59979354	ARIXDMKUEBQESN-UHFFFAOYSA-N	267.350	2.854	0	50	CFAA	
CN(Cc1ccn[nH]1)C(=O)CC12CC3CC(CC(C3)C1)C2	55088166	BPKRAQJIUPIKLK-UHFFFAOYSA-N	287.407	2.975	0	50	CFAA	
CCOC(=O)C(=O)CC(=O)c1ccc(Cl)c(Cl)c1	100150900	MGKHGIRYXQBVSF-UHFFFAOYSA-N	289.114	2.698	0	50	CFAA	
Cc1sc2ncnc(N(C)CC3(C)COC3)c2c1C	65492342	KJKQVJNOBCVEFZ-UHFFFAOYSA-N	277.393	2.781	0	50	CFAA	
Cc1ncoc1C(=O)N1CCO[C@@H](CCCC(C)C)C1	65464063	YTLHUIIJFFAZJM-ZDUSSCGKSA-N	280.368	2.650	0	50	CFAA	
O=C(NCC1(C(=O)O)CCC1)C1CCCCCCC1	138525918	XLDBHCUYSDUHRX-UHFFFAOYSA-N	267.369	2.718	0	50	CFAA	
CC(C)N1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1	122353920	GINAVCLUOUCAAM-UHFFFAOYSA-N	284.762	2.645	0	50	CFAA	
O=C(c1cc(C2CC2)n[nH]1)N1CCC[C@@H]1c1nccs1	67868503	IHTQTKLCJOZALZ-GFCCVEGCSA-N	288.376	2.721	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN1C(=O)c1ccn(C)n1	36621102	OSKURCLIIHNLPE-OAHLLOKOSA-N	269.348	2.706	0	50	CFAA	
CCCNC(=O)c1ccc(CCc2c(C)n[nH]c2C)cc1	77321977	VMZILCATYALZLR-UHFFFAOYSA-N	285.391	2.952	0	50	CFAA	
Cc1cccnc1C[C@H](C)N(C)C(=O)c1ccoc1C	71314955	IWNTZSFTUDFGLY-LBPRGKRZSA-N	272.348	2.995	0	50	CFAA	
Cc1ccccc1[C@H](C)CC(=O)N1CC[C@](C)(C(=O)O)C1	237543556	SRGDVZCPHMNMQL-DYVFJYSZSA-N	289.375	2.812	0	50	CFAA	
CCNC(=O)c1ccccc1-c1ccnc2c1ccn2C	72433146	CKTCIXUCVXZLFK-UHFFFAOYSA-N	279.343	2.990	0	50	CFAA	
C[C@@H](Cn1cccn1)n1cnc2cc(Cl)ccc2c1=O	32603557	YIAUKFFBMOPMPI-JTQLQIEISA-N	288.738	2.508	0	50	CFAA	
O=C(C1=CCCCC1)N1CCC[C@@H]([C@@H]2CCOC2)C1	336015498	UQIKVOKVQFKVQB-HUUCEWRRSA-N	263.381	2.762	0	50	CFAA	
CNCC(=O)N1CCc2cc(Cl)cc(Cl)c2[C@H]1C	336117557	PFCKWIPHTKKVKA-MRVPVSSYSA-N	287.190	2.659	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@@H]1C	336151645	BNLKYYCSMDORGG-TXEJJXNPSA-N	256.349	2.906	0	50	CFAA	
Cc1nc2c(c(-c3cccc4c3OCC4)n1)CCC2	214999021	NHSSQYNAGMYJEN-UHFFFAOYSA-N	252.317	2.876	0	50	CFAA	
CC(C)C(=O)Nc1ccccc1C(=O)NC(C)(C)C	48943625	YGCZGVXLWJKIEK-UHFFFAOYSA-N	262.353	2.809	0	50	CFAA	
COc1cccc(F)c1C(=O)NCCCc1ccncc1	221331137	FGRKSQZGZKITIL-UHFFFAOYSA-N	288.322	2.592	0	50	CFAA	
O=C(Cc1cccc(F)c1)N1CCOCC12CCCCC2	456523388	NWPMCTNEKYCMIK-UHFFFAOYSA-N	291.366	2.930	0	50	CFAA	
CS[C@@H](CNC(=O)c1cccnc1)C(C)(C)C	343551761	OEBZQBVWSOJFJO-NSHDSACASA-N	252.383	2.589	0	50	CFAA	
Cc1cc(CNC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n[nH]1	426404401	VGNUVJRFBIQZLR-CZUORRHYSA-N	290.411	2.828	0	50	CFAA	
O=C(NCc1cccnc1)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21	178482054	LCMWAUPQLBAPTP-BRWVUGGUSA-N	293.370	2.609	0	50	CFAA	
Fc1ccc(-c2ccc(-n3ccnc3)nn2)cc1F	426405428	AIXBBZWYVPMBCU-UHFFFAOYSA-N	258.231	2.608	0	50	CFAA	
CC(=O)Oc1c[nH]c2cc(Br)ccc12	85221858	LNTDPDLGBFTITA-UHFFFAOYSA-N	254.083	2.856	0	50	CFAA	
CC1(CNC(=O)C2(c3ccc(Cl)cc3)CC2)COC1	83522461	YDMAJWXTBGDWMG-UHFFFAOYSA-N	279.767	2.524	0	50	CFAA	
CCCn1nccc1-c1ccc2nc([C@@H](C)O)[nH]c2c1	426477569	MVVRAOOFGMWTNJ-SNVBAGLBSA-N	270.336	2.890	0	50	CFAA	
CCCCOCC(=O)N(C)Cc1nc2cccc(C)c2[nH]1	223867393	CXXBGGXAKDHILV-UHFFFAOYSA-N	289.379	2.646	0	50	CFAA	
COc1ncccc1-c1ccc(-c2cc(O)n[nH]2)cc1	426604198	AERTVUNRFSKRAA-UHFFFAOYSA-N	267.288	2.853	0	50	CFAA	
Cc1ccnc(N2CCC(c3ccncc3)CC2)n1	95365629	RCIAARDIUVSVEU-UHFFFAOYSA-N	254.337	2.564	0	50	CFAA	
Cc1ccc(F)cc1CN1CCC[C@@H](Cn2ccnn2)C1	180285478	ZLCDMMUNBFIZSD-CQSZACIVSA-N	288.370	2.638	0	50	CFAA	
COC(=O)CCCN(C)C(=O)c1cc(C)c(C)cc1Cl	180464794	SYKWUPKKFNDONO-UHFFFAOYSA-N	297.782	2.982	0	50	CFAA	
Cc1cc(C)c2c(N(C)C[C@@H]3CCCCO3)ncnc2n1	95376226	KJCVVUWZJPAMGT-ZDUSSCGKSA-N	286.379	2.647	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCC[C@@H](O)CC3)c2c1	294870842	OLTYEXMZUCLZFG-CYBMUJFWSA-N	287.359	2.982	0	50	CFAA	
Cc1nc[nH]c1CN1CCC[C@@H](c2ccc(C(=O)O)cc2)C1	95384759	UTEYQASSYXJWJD-OAHLLOKOSA-N	299.374	2.796	0	50	CFAA	
O=C(NCC1=CCCCC1)c1cn2ccsc2n1	91830277	ZGNUMUIZWGUIDZ-UHFFFAOYSA-N	261.350	2.626	0	50	CFAA	
COCCCN(C)Cc1nc(C)cc(-c2ccccc2)n1	244884369	YLGKVRDTYBXKMY-UHFFFAOYSA-N	285.391	2.920	0	50	CFAA	
c1ccc2c(N3CCNCC3)c3c(nc2c1)CCCC3	253495842	SIVRCFKUZDWTJH-UHFFFAOYSA-N	267.376	2.523	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)CCn2cc(Cl)cn2)c1	252479792	BMWCLUNWLFOARS-CYBMUJFWSA-N	292.814	2.803	0	50	CFAA	
CCO[C@@H](C)c1ccc(-c2cnn(C)c2C(=O)O)cc1	534586769	UVGNMNBKMAFHQI-JTQLQIEISA-N	274.320	2.883	0	50	CFAA	
C[C@H](C1=CCCCC1)n1cnc2cccnc2c1=O	584884452	YLAQNPMDQVHLBB-LLVKDONJSA-N	255.321	2.853	0	50	CFAA	
CCc1ccccc1OCCOCCNC(C)C	2981159	ZFFXMBCJOKMJRT-UHFFFAOYSA-N	251.370	2.642	0	50	CFAA	
Cc1[nH]c2c(F)cc(F)cc2c1CCN[C@@H]1CCOC1	584895021	COBPDQQPELJHAS-LLVKDONJSA-N	280.318	2.676	0	50	CFAA	
c1ccc(OCc2nnn(CCCCC3CC3)n2)cc1	1875357445	HUWPTVOCSSKXFC-UHFFFAOYSA-N	272.352	2.832	0	50	CFAA	
Cc1ncsc1CN[C@H](C)c1cnc(Cl)n1C	888098127	BDVBYOVGOAISQK-SSDOTTSWSA-N	270.789	2.689	0	50	CFAA	
C[C@@H]1CCC[C@@H](N2CCN(Cc3ccccn3)CC2)C1	19789918	QUJMCKIWJMBVEL-NVXWUHKLSA-N	273.424	2.778	0	50	CFAA	
CC(F)(F)CCC(=O)NCCN1CCc2ccccc2C1	170623000	YKBYTZYEYRZSEY-UHFFFAOYSA-N	296.361	2.596	0	50	CFAA	
CC[C@@]1(C)CN(C(=O)N[C@@H](C)c2ncc(C)s2)CCO1	170604095	YDBAMGZNJWOHGJ-FZMZJTMJSA-N	297.424	2.723	0	50	CFAA	
C[C@@H]1CC[C@]2(CCN(S(=O)(=O)CCC(F)(F)F)C2)C1	225449111	BDVCQTNMJOQCFG-MNOVXSKESA-N	299.358	2.781	0	50	CFAA	
C=CC(=O)NCc1ncc(-c2ccc(Cl)cc2)[nH]1	585133952	IBMNDKTUOSDMCU-UHFFFAOYSA-N	261.712	2.532	0	50	CFAA	
C[C@@](O)(CCCO)CNc1ccc2cc(Cl)ccc2n1	1506402131	MWCCKBNSDZBSHA-OAHLLOKOSA-N	294.782	2.824	0	50	CFAA	
CC(C)(C)n1cc(C=Cc2ncc(C(=O)O)s2)cn1	1857532309	GQBPYZXFRQFWPX-UHFFFAOYSA-N	277.349	2.963	0	50	CFAA	
Nc1nc(SCc2c(Cl)cccc2Cl)n[nH]1	18125077	QBRKGCKKPOXXRO-UHFFFAOYSA-N	275.164	2.986	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O	19795369	WWTFZHGXVCAEKT-TUAOUCFPSA-N	283.368	2.887	0	50	CFAA	
Cc1ccc(CCNC(=O)c2cc(C3CC3)n[nH]2)s1	19837947	HSNITBIWIQGOND-UHFFFAOYSA-N	275.377	2.630	0	50	CFAA	
Clc1ccc(CN[C@@H]2CN3CCC2CC3)cc1	19945996	YOYUFTAJOSRLKE-CQSZACIVSA-N	250.773	2.524	0	50	CFAA	
Cc1cc2c(cc1-c1nccn1C1CCOCC1)OCO2	1857677024	VODBJMJJCTUMCO-UHFFFAOYSA-N	286.331	2.939	0	50	CFAA	
CCN(C(=O)c1cc(C(F)(F)F)n(C)n1)c1cccnc1	1647638061	ZPHDFEPQJDECMP-UHFFFAOYSA-N	298.268	2.501	0	50	CFAA	
CCOc1ccc(NC(=O)c2ccc(N)cc2)cc1	290994	WNXZDXDCJNQWQN-UHFFFAOYSA-N	256.305	2.920	0	50	CFAA	in-vitro
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccnc(F)c1	238852437	FZVWNOSZVPLXBU-XHJNMGKDSA-N	274.339	2.775	0	50	CFAA	in-vitro
Cn1nc(I)c2c(Cl)cccc21	19092641	QDFCCUBVRYSOHI-UHFFFAOYSA-N	292.507	2.831	0	50	CFAA	in-vitro
C=CC(=O)N1CCCC[C@@H]1c1nc2ccccc2n1C	848979563	YZYNITVZBMNCBP-CQSZACIVSA-N	269.348	2.813	0	50	CFAA	
O=C(C1=C2CCN=C2NC=C1)N1CCC[C@H]1c1ccsc1	912393420	FPELRSCXVUUEAV-AWEZNQCLSA-N	299.399	2.627	0	50	CFAA	
CC1(NC(=O)[C@H](O)c2ccc(C(F)(F)F)cc2)CCC1	821312484	GWOILADLGYOCCP-LLVKDONJSA-N	287.281	2.798	0	50	CFAA	
Cc1cc(C(=O)NCc2ccc(C(=O)O)cc2)cs1	4749642	WHUWWDMJDINTST-UHFFFAOYSA-N	275.329	2.685	0	50	CFAA	
OCCN(Cc1cccs1)C[C@H]1CC=CCC1	1201415445	BNDJGTPIMMTZBY-ZDUSSCGKSA-N	251.395	2.899	0	50	CFAA	
COCc1nnc(NC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)s1	4511960	GAWJNDJPHDPXPS-ONGXEEELSA-N	295.408	2.861	0	50	CFAA	
CCc1c(CN2Cc3cccc(C(=O)O)c3C2)cnn1CC	2325787252	NQJYXHBTERKQES-UHFFFAOYSA-N	299.374	2.679	0	50	CFAA	
CC(C)CNC(=O)CN1C(=O)c2cccc3cccc1c23	204153	KRLUFEGMMWYSQW-UHFFFAOYSA-N	282.343	2.572	0	50	CFAA	
COc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	260741	TWEPEGQCRSXENU-QWHCGFSZSA-N	277.320	2.525	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	260748	TWEPEGQCRSXENU-OLZOCXBDSA-N	277.320	2.525	0	50	CFAA	
COc1ccc(C(=O)CC(=O)Nc2ccccc2)cc1	298402	LCIHLIWEHOKVCG-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
O=C(C1CCCC1)N1CCN(c2ccc(F)cc2)CC1	433651	OUVHMDSPVQQBGR-UHFFFAOYSA-N	276.355	2.665	0	50	CFAA	
COc1cccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)c1	1461159	YAAAVSRMVLPOIL-GFCCVEGCSA-N	297.310	2.898	0	50	CFAA	
Cc1ccc(C[C@@H]2CC(=O)N(c3nccs3)C2=O)cc1	2855975	KNIJHKBQHWKCBN-GFCCVEGCSA-N	286.356	2.574	0	50	CFAA	
COc1cccc(OCCCCNC[C@@H]2CCCO2)c1	2948225	LQPJZWGEGLEZNX-INIZCTEOSA-N	279.380	2.623	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c(OC)c1	4060982	HKAXPSOXPITRAT-XIRDDKMYSA-N	291.391	2.660	0	50	CFAA	biogenic
Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCO)c12	6662092	QTKDTABBCBSNCC-UHFFFAOYSA-N	296.374	2.501	0	50	CFAA	
COc1cc(NC(=S)Nc2ccccn2)cc(OC)c1	8684834	NLSBYURQKIWQMV-UHFFFAOYSA-N	289.360	2.908	0	50	CFAA	
COc1ccc(Cl)cc1CNCCOc1ccccn1	57353340	WNRLJOMTRRJLCQ-UHFFFAOYSA-N	292.766	2.912	0	50	CFAA	
Cc1nsc(NC(=O)N[C@@H](C)c2ccccc2)n1	55182490	HJWGKROSENTQLL-QMMMGPOBSA-N	262.338	2.729	0	50	CFAA	
COCCN(Cc1ccc(C)cc1)C(=O)[C@H](C)OC(C)C	55270018	CVOPWLWJSGPNBX-HNNXBMFYSA-N	293.407	2.784	0	50	CFAA	
Cc1nc(CN(C)[C@@H](C)Cc2ncccc2C)co1	67847534	XYAASDVRVBPODS-LBPRGKRZSA-N	259.353	2.749	0	50	CFAA	
Cn1ncc2c1NC(=O)C[C@H]2c1cc2ccccc2o1	65419006	LTBDLZAFFUYSRD-SNVBAGLBSA-N	267.288	2.640	0	50	CFAA	
CCCC(=O)Nc1cc(C(=O)O)cc(Cl)c1OC	20136509	LRMJQFVGNJBOKZ-UHFFFAOYSA-N	271.700	2.785	0	50	CFAA	
C[C@H](NC[C@H]1CCN(c2ccc(F)cc2)C1)c1cn[nH]c1	252540408	PJHYIRNUXVYHOX-QWHCGFSZSA-N	288.370	2.726	0	50	CFAA	
Cc1nc(CCn2cc(C[C@@H](C)c3ccccc3)nn2)no1	67909605	XEMPEDFTHVCDLX-GFCCVEGCSA-N	297.362	2.558	0	50	CFAA	
CCOC(=O)N1CCC(N(C)[C@@H](C)c2ccncc2)CC1	65465496	MHQCTOWYDRRJSL-ZDUSSCGKSA-N	291.395	2.695	0	50	CFAA	
c1cc2c(cc1CNc1ccc3cn[nH]c3c1)OCO2	5387529	VGITVTJAMWUHQC-UHFFFAOYSA-N	267.288	2.904	0	50	CFAA	
COc1ccccc1-c1ncc(Br)n1C	214481221	ALHMROUBRYNZQK-UHFFFAOYSA-N	267.126	2.858	0	50	CFAA	
C[C@H](Nc1ccc2cc[nH]c2n1)c1cn2ncsc2n1	72134286	WWJSIJLZRPOOIB-QMMMGPOBSA-N	284.348	2.840	0	50	CFAA	
O=S(=O)(C1CC1)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21	367139208	VLRYZSMTGWYKRO-XHSDSOJGSA-N	291.416	2.747	0	50	CFAA	
O=C1CCC(c2ccccc2)(c2ccccc2)CN1	71771477	POUGMHBYOYUNLA-UHFFFAOYSA-N	251.329	2.883	0	50	CFAA	
O=C1C[C@H]2C[C@@H]1[C@H](C(=O)NCCc1cccc(Cl)c1)C2	457378933	FBWFLUSPBZYUCK-IACUBPJLSA-N	291.778	2.614	0	50	CFAA	
CCCc1cc(C(=O)NCCc2ncc(CC)s2)no1	449976463	UWNFFGLBXHFAAZ-UHFFFAOYSA-N	293.392	2.619	0	50	CFAA	
Clc1cncc(Cl)c1CN1CCc2[nH]ncc2C1	215090734	WMBRRHIOLKZKDG-UHFFFAOYSA-N	283.162	2.670	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1	238072898	OUOOKASSOMMUTF-XQQFMLRXSA-N	293.750	2.519	0	50	CFAA	
CCn1ccnc1CN1Cc2ccc(O)cc2C2(CC2)C1	335441024	RQIOYCQSKDUREP-UHFFFAOYSA-N	283.375	2.656	0	50	CFAA	
C[C@@H]1CC[C@@H](NCCCOC2CCOCC2)C[C@H]1C	240454667	FXYPGOHNCSWAJC-RBSFLKMASA-N	269.429	2.986	0	50	CFAA	
Cc1nnc(NC(=O)Cn2ccc3ccc(F)cc32)s1	40287173	LRZBQMOGUXPSLE-UHFFFAOYSA-N	290.323	2.579	0	50	CFAA	
CC(C)c1noc(CN(C)[C@@H](C)Cc2ccc(O)cc2)n1	178006114	JVZQELAMMDWVLM-LBPRGKRZSA-N	289.379	2.962	0	50	CFAA	
COc1ccc(OCC(=O)N2CCC[C@@H](C3CC3)C2)cc1	290841465	IHVIDDPSVQYRSR-CQSZACIVSA-N	289.375	2.723	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)c2ccnc3[nH]cnc23)CC12CCC2	293659565	MMJCJLFIDOFLEZ-ZDUSSCGKSA-N	284.363	2.609	0	50	CFAA	
C[C@@H]1OCCN(C(=O)Nc2ccc3ncsc3c2)[C@@H]1C	180186653	GWWLLRHQYFSTTC-ZJUUUORDSA-N	291.376	2.937	0	50	CFAA	
COC(=O)[C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C	97756716	AOEQHXLRZKWFHF-VIFPVBQESA-N	291.413	2.584	0	50	CFAA	
CC[C@@H](Nc1nccc(-c2cccnc2)n1)c1ccnn1C	97635015	YRHOKSCXMZARDG-CYBMUJFWSA-N	294.362	2.835	0	50	CFAA	
C[C@H](c1cccc(-c2ccc(=O)n(C)n2)c1)N1CCCC1	96137474	LOBDVJKHFBXQBA-CYBMUJFWSA-N	283.375	2.604	0	50	CFAA	
CC(C)N1CCN(C(=O)C[C@H]2CCc3ccccc32)CC1	97334210	HBIXEWWRRNVRLI-MRXNPFEDSA-N	286.419	2.659	0	50	CFAA	
CCn1nc(-c2ccc(F)c3cccnc23)nc1N(C)C	426571609	NSRKAOMNPXXTPF-UHFFFAOYSA-N	285.326	2.718	0	50	CFAA	
CCCn1cc(C(=O)N2CCC[C@H]2C(F)(F)F)c(C)n1	91871631	GQDHMSURRXRCHZ-NSHDSACASA-N	289.301	2.768	0	50	CFAA	
Cc1ccccc1N1CCCN(C[C@H]2CCCNC2)CC1	244735121	NTEBIMNUANLZEA-KRWDZBQOSA-N	287.451	2.507	0	50	CFAA	
CCC1=NO[C@@H](CN(C)Cc2cc(C(C)(C)C)n[nH]2)C1	244659714	HHRYQPXPAAWLNG-CYBMUJFWSA-N	278.400	2.694	0	50	CFAA	
CC[C@H](O)C1CCN(CC(C)(C)CN2CCCC2)CC1	822594968	PEUPQCICSZXYJD-INIZCTEOSA-N	282.472	2.591	0	50	CFAA	
CC[C@H](NC(=O)c1ccn(C)c1C)c1ccc(C)cn1	584890668	JOTPOSUDNOSFJP-AWEZNQCLSA-N	271.364	2.918	0	50	CFAA	
CN(CCN(C)C1CCCC1)C(=O)CCC(F)(F)F	584893713	RXFLETBHTOPSRZ-UHFFFAOYSA-N	280.334	2.662	0	50	CFAA	
Cc1nn(CCN[C@H]2CCN(c3ccccc3)C2)c(C)c1C	584900418	BUIMMGXEYMDXOY-KRWDZBQOSA-N	298.434	2.677	0	50	CFAA	
CCn1nc(CCOC)nc1CCC1CCCC1	670435716	GZCXXDFOCYFPRE-UHFFFAOYSA-N	251.374	2.610	0	50	CFAA	
Cc1ccccc1-n1cc(CN(C)Cc2nonc2C)cn1	670456394	SDTMDHBVSDDDPU-UHFFFAOYSA-N	297.362	2.504	0	50	CFAA	
C[C@H]1CC2(CC[C@@H]1NCCc1ccccc1F)OCCO2	1875298779	NFAVGVCXWBHFII-BBRMVZONSA-N	293.382	2.890	0	50	CFAA	
C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@@H]1C[C@@H]2CC[C@H]1N2	1875277310	VJAZZLFCVDEOCT-SOVHRIKKSA-N	298.430	2.607	0	50	CFAA	
C[C@H](C(=O)NCCc1c[nH]c2cnc(Cl)cc12)C1CC1	1875273759	VVOVCWYTZXGBMV-VIFPVBQESA-N	291.782	2.921	0	50	CFAA	
CCCCc1ncc(CNCc2ccc3nc(O)[nH]c3c2)[nH]1	952987348	LNZCWHKMDGDSRU-UHFFFAOYSA-N	299.378	2.624	0	50	CFAA	
Cc1cc(C)n(CC2(CNC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)n1	1565514241	YGUGHLDLYVIGCU-XHSDSOJGSA-N	299.418	2.609	0	50	CFAA	
O=C(c1cc2c(s1)CCC2)N1CCc2ccncc21	272384348	FXQNPKAPBRECCP-UHFFFAOYSA-N	270.357	2.835	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1ccc(Cl)c(F)c1	86802895	SROHHQKMSRISLE-LLVKDONJSA-N	259.708	2.774	0	50	CFAA	
Cc1cc(C)c2c(CC(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)coc2c1	1074615578	ZNJYVTRFCRADSD-RRFJBIMHSA-N	299.370	2.886	0	50	CFAA	
COc1ccccc1N1C(=O)[C@H](c2ccccc2)N(C)C1=O	170091181	OYPFVJDQORSDIC-HNNXBMFYSA-N	296.326	2.835	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)no1	225500925	ULPYLMZHVSWANN-DOMZBBRYSA-N	294.301	2.569	0	50	CFAA	
COc1cccc([C@H](C)OC(=O)c2cnn3ccncc23)c1	225693093	IFZLCSOOLSXABV-NSHDSACASA-N	297.314	2.656	0	50	CFAA	
CC1(C)C[C@]1(C(=O)O)C(=O)Nc1ccc(-c2ncc[nH]2)cc1	663113737	KDTJDMGFKJBOFU-MRXNPFEDSA-N	299.330	2.516	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccc2c(c1)CCO2	670469575	LQVZIMISYQQGBH-ZSHCYNCHSA-N	273.376	2.763	0	50	CFAA	
C[C@H](CC(=O)N(C)C1(CO)CCC1)Cc1cccc(F)c1	585127287	WCVJQCDERDGJIW-ZDUSSCGKSA-N	293.382	2.768	0	50	CFAA	
CN(C)C(=O)c1cccc(NCCCC[C@H]2CCCO2)n1	1506414601	QTLZBBUVCXJNAX-ZDUSSCGKSA-N	291.395	2.545	0	50	CFAA	
c1cnc(SCc2nc(Cc3ccsc3)no2)nc1	19885039	CIFIVWCASQNFHX-UHFFFAOYSA-N	290.373	2.804	0	50	CFAA	
O[C@H]1CN(CC2CCC2)C[C@H]1Cc1ccnc2ccccc12	1704338920	KUEMWPQMHJGQSB-APWZRJJASA-N	296.414	2.870	0	50	CFAA	
CC(C)C[C@H](C)CSc1nnc(CN2CCCC2=O)o1	225566799	QRFHQJMKWZCGMH-NSHDSACASA-N	297.424	2.966	0	50	CFAA	
CC[C@H](C)[C@H](OC)C(=O)Nc1c(C(F)F)n[nH]c1C	331077251	VULYSAPDLHDZEJ-WKEGUHRASA-N	275.299	2.655	0	50	CFAA	
C[C@H](NC(=O)Cc1ccc(Cl)cc1)[C@@H]1CCCO1	12383280	PRPOLTJFFVZWJD-GWCFXTLKSA-N	267.756	2.566	0	50	CFAA	
COc1cccc(OCCCCN2C[C@H](C)O[C@H](C)C2)c1	13153581	ZSGDBSFUHNUNLB-GASCZTMLSA-N	293.407	2.963	0	50	CFAA	
Cc1cc(C(=O)OC(C)C)c(NC(=O)[C@H]2CCCO2)s1	13326782	BOBWWKPSYNEPNR-LLVKDONJSA-N	297.376	2.739	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)Nc1ccc(F)cc1	16577320	MPJBBEDRJFVKHS-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
C[C@H](NS(C)(=O)=O)c1ccc(C(C)(C)C)cc1	16649936	PSOHROWJYNUPLN-JTQLQIEISA-N	255.383	2.594	0	50	CFAA	
Cc1cc(OCCN2CCOCC2)cc(C)c1Cl	19638878	OJPBHRGNQRULEQ-UHFFFAOYSA-N	269.772	2.668	0	50	CFAA	
CCc1ccc(CN2[C@H]3CC[C@@H]2[C@](CC)(CO)C3)nc1	1857675193	NOVVORVHEOOVCG-BBWFWOEESA-N	274.408	2.769	0	50	CFAA	
CCCC[C@@H]1CN(C(=O)c2cnc(C)[nH]2)C[C@H](C(C)C)O1	1857710488	ZLPAFNCTIVDKRC-UKRRQHHQSA-N	293.411	2.774	0	50	CFAA	
CCCc1cc(CN(C)c2ncnc3ccc(C)nc23)n[nH]1	1857710800	QQRAQOIIZIVTEU-UHFFFAOYSA-N	296.378	2.645	0	50	CFAA	
CCCCNC(=O)Nc1ccc(OC)cc1OC	1739834	QVKDOEYIJLETHD-UHFFFAOYSA-N	252.314	2.625	0	50	CFAA	
Cc1coc(-c2cc(NC(=O)c3cnn(C)c3)ccc2C)n1	129811824	FIXPJLGSUDKPJZ-UHFFFAOYSA-N	296.330	2.944	0	50	CFAA	
COc1ccc2ccc(=O)oc2c1CCC(C)(C)O	14618682	FYGJNTORCNKCGZ-UHFFFAOYSA-N	262.305	2.505	0	50	CFAA	biogenic,in-vitro
Cc1ccc(NC(=O)c2cc(CC[C@@H](C)O)on2)c(C)c1	901396291	NHBBXBRWGFIBJK-GFCCVEGCSA-N	288.347	2.857	0	50	CFAA	
CN(C)Cc1ccc(-c2cnc(N)nc2C(F)(F)F)cc1	904752836	NHQSBENOVFZRCM-UHFFFAOYSA-N	296.296	2.806	0	50	CFAA	
c1cc(-c2cnc3c[nH]nc3c2)ccc1O[C@@H]1CCOC1	904752558	FDLFAZHREGZWDP-CQSZACIVSA-N	281.315	2.793	0	50	CFAA	
c1ccc([C@@H]2c3[nH]cnc3CCN2CCOC2CCC2)cc1	931798051	GAHZMSUXANZVQT-GOSISDBHSA-N	297.402	2.926	0	50	CFAA	
CC(C)(CNc1nccc2nccnc12)c1ccncc1	1262689436	ZGEMMWJWKPEQMQ-UHFFFAOYSA-N	279.347	2.810	0	50	CFAA	
Cc1cc(CN2CCC[C@@H]2Cn2ccnc2)cs1	295541443	XLDHHCWLWBJLHX-CQSZACIVSA-N	261.394	2.918	0	50	CFAA	
Cc1cc(C)c(C(=O)N2C[C@H]3CC[C@H]2[C@H](C(=O)O)C3)s1	630212379	YPVHELNCZLUUDL-TUAOUCFPSA-N	293.388	2.690	0	50	CFAA	
Fc1ccc(=NCC2CCN(Cc3ccccc3)CC2)[nH]c1	340026373	YDTNEKQOLBNUIY-UHFFFAOYSA-N	299.393	2.967	0	50	CFAA	
COc1ccccc1[C@H]1CC(=O)Nc2cc3c(cc21)OCO3	90826	HIEYVTSQMLHJEZ-LLVKDONJSA-N	297.310	2.898	0	50	CFAA	
CCSCC(=O)OCc1nnc(-c2ccc(C)cc2)o1	2325781126	NDZHINVUNLMQLM-UHFFFAOYSA-N	292.360	2.841	0	50	CFAA	
c1cncc(-c2cnn3cc(-c4ccncc4)cnc23)c1	26951	HALSYHUEPXBCIV-UHFFFAOYSA-N	273.299	2.853	0	50	CFAA	
O=C1NCCCc2nc(Oc3ccccc3)sc21	265886	SWHLSNROQDBUCU-UHFFFAOYSA-N	260.318	2.611	0	50	CFAA	
CCCc1ncc(C(=O)c2ccc(OC)cc2)n1C	292970	XBWPIZLRRZNKAD-UHFFFAOYSA-N	258.321	2.612	0	50	CFAA	
Brc1ccccc1OCCN1CCCC1	431698	CZEVXWRLFDSOMA-UHFFFAOYSA-N	270.170	2.924	0	50	CFAA	
Cc1nc2ccc(C(=O)Nc3nncs3)cc2s1	618679	UBGCRBULEZSLOY-UHFFFAOYSA-N	276.346	2.709	0	50	CFAA	
Cc1ccc(CN2CCC(C(=O)NC(C)C)CC2)cc1	819310	SRHMETOJWQIBPS-UHFFFAOYSA-N	274.408	2.732	0	50	CFAA	
Cc1ccc(NC(=O)c2cnccn2)c(OC(F)F)c1	1055281	MPLSFHQEHIKPCG-UHFFFAOYSA-N	279.246	2.639	0	50	CFAA	
O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccco1	2444424	PTVXYGVTTYDAGY-UHFFFAOYSA-N	269.256	2.801	0	50	CFAA	
Cc1ccccc1OCCn1c(=O)oc2ccccc21	2706849	QQBRYJLCFWDHIG-UHFFFAOYSA-N	269.300	2.982	0	50	CFAA	
O=C1C[C@@H](NCCC2=CCCCC2)C(=O)N1c1ccccc1	2906102	BLKGDUZXYWIPNK-MRXNPFEDSA-N	298.386	2.799	0	50	CFAA	
Cc1ccc(C)c(NC(=O)c2cnn3cccnc23)c1	4602884	CNLUBGDQZKJAHP-UHFFFAOYSA-N	266.304	2.598	0	50	CFAA	
Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2cccnc2)c1	4999170	JTAQXRNAMXJVOK-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
CCCc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)cs1	6731515	ZUXJPKWHCBBVGZ-ZWNOBZJWSA-N	267.394	2.998	0	50	CFAA	
Cc1nc2ccc(Cl)cc2c(O)c1CN(C)C	8700884	WBSNLAYZIOQFBP-UHFFFAOYSA-N	250.729	2.964	0	50	CFAA	
O=C(NCCN1CCCCC1)c1cc2ccccc2o1	22063928	IRTOMYLZWPVOTC-UHFFFAOYSA-N	272.348	2.649	0	50	CFAA	
O=Cc1ccc(N2CCN(Cc3ccccc3)CC2)cc1	54965272	JDWZUVQRUPAVPK-UHFFFAOYSA-N	280.371	2.821	0	50	CFAA	
COc1cccc2ccc(-c3nccn3CCN(C)C)nc12	67459971	FWZGMDLAZCVEQF-UHFFFAOYSA-N	296.374	2.669	0	50	CFAA	
COC[C@H](c1ccccn1)N(C)Cc1ccc2c(c1)CCO2	65374799	IKUCWFQWVGCNNZ-QGZVFWFLSA-N	298.386	2.836	0	50	CFAA	
COc1cc(CN(C)CCC2(O)CCCC2)cc(F)c1O	67846900	HESUQJHMDJDRCU-UHFFFAOYSA-N	297.370	2.667	0	50	CFAA	
COc1ccc(CN[C@H]2COc3ccccc3C2)c(F)c1	20997575	IZWLCOMYCVCAQC-CQSZACIVSA-N	287.334	2.928	0	50	CFAA	
COc1ccc(CN2CCC[C@H](O)C2)c2ccccc12	23282021	IUVMYLWLZSPKMT-AWEZNQCLSA-N	271.360	2.805	0	50	CFAA	
C[C@@H](CC(=O)N1CC[C@](C)(C(=O)O)C1)c1ccccc1F	237340240	WEHFTZLGSLENFM-ZBEGNZNMSA-N	293.338	2.643	0	50	CFAA	
CC(C)c1cccc(N2CCN(Cc3cccnc3)CC2)n1	65395475	WMHCLFGBMNYRHW-UHFFFAOYSA-N	296.418	2.922	0	50	CFAA	
CCOC(=O)c1c(-c2cccc(O)c2)csc1N	31829562	NLTAYMDQSMAQJK-UHFFFAOYSA-N	263.318	2.880	0	50	CFAA	
O=C(c1cncs1)N1CCC[C@H]1c1cccnc1	334371764	XSKQUMBVCYIBHY-NSHDSACASA-N	259.334	2.515	0	50	CFAA	
Cc1c(NC(=O)c2ccnc(F)c2)cnn1-c1ccccc1	129262160	UGMZHMLNAVGIOJ-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
CC(C)[C@H]1CN[C@@H](C)CN1Cc1ccc(F)cc1	72233474	RTDDLSYWFLNVMF-SWLSCSKDSA-N	250.361	2.644	0	50	CFAA	
CCCc1ccc(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)cc1	71681179	UEEPCGBSDADDMC-ZYGGUILKSA-N	285.387	2.889	0	50	CFAA	
CC(C)CC(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)C1	30823013	BYDQMFICRNHBRI-LBPRGKRZSA-N	284.400	2.548	0	50	CFAA	
Cc1ccccc1[C@]1(O)CCN(Cc2cscn2)C1	215962102	GXPDYXMQNFHTRF-HNNXBMFYSA-N	274.389	2.545	0	50	CFAA	
Cc1cc(F)cc(-c2nccn2C[C@@](C)(O)CCCO)c1	77287684	HKKIEOOSTKFEKP-INIZCTEOSA-N	292.354	2.521	0	50	CFAA	
Clc1cnccc1CN1CCO[C@@H](c2cccnc2)C1	215602699	ONCNVHKMQIKNLU-OAHLLOKOSA-N	289.766	2.704	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1	426537778	WCRVGPBLVQGDQZ-HNNXBMFYSA-N	297.402	2.994	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(CO)cc1)c1ccc(C)cn1	223716579	ADLDYFASSJPITE-OAHLLOKOSA-N	284.359	2.763	0	50	CFAA	
CCCc1nc(-c2cccc(-c3ccnn3C)c2)n[nH]1	426647869	DFQDUSJNRKVZGR-UHFFFAOYSA-N	267.336	2.825	0	50	CFAA	
Cc1cccc(NC(=O)CC(C)(C)C2CC2)c1C(N)=O	294985395	KYIUALGKVIRNCZ-UHFFFAOYSA-N	274.364	2.859	0	50	CFAA	
CCCc1nc(C(=O)NCCc2ccc(C)o2)cs1	91391238	HPWJYUSFJMIFCZ-UHFFFAOYSA-N	278.377	2.970	0	50	CFAA	
c1cncc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c1	95388436	VFQQYWFYOFHVIH-ZWKOTPCHSA-N	285.435	2.778	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCCCn1ccnc1	97499513	DVSBNWHIZDEDNC-OAHLLOKOSA-N	283.375	2.510	0	50	CFAA	
C[C@@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	239105294	IEJVYXHPPDDFNG-BNOWGMLFSA-N	257.333	2.608	0	50	CFAA	
C[C@]1(CNC(=O)Nc2cccnn2)CCCc2ccccc21	182028808	RVFYBWZFTNZGDT-QGZVFWFLSA-N	296.374	2.892	0	50	CFAA	
CC(C)Cc1noc(CN(C)CCCc2cccnc2)n1	244700894	JVWCHJBSAXOUDG-UHFFFAOYSA-N	288.395	2.728	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)C(=O)Nc1nnc(C2CC2)s1	624061454	SEPGYENPECNLAA-ZCFIWIBFSA-N	292.364	2.763	0	50	CFAA	
CO[C@]1(C)CCCN(c2cc(OC(C)C)ncn2)CC1	298523777	CACHFNHQTRJITI-OAHLLOKOSA-N	279.384	2.659	0	50	CFAA	
O=C1CCC2(CCN1)CCN(CCCc1ccco1)CC2	252490706	KZHGMNLPDALTKC-UHFFFAOYSA-N	290.407	2.595	0	50	CFAA	
C[C@H](CN1CCCCCC1)NCCc1nccs1	584903565	MGJNPTOELALGAQ-CYBMUJFWSA-N	267.442	2.540	0	50	CFAA	
CSCCC(=O)N[C@@H](c1cccc(C)n1)C1CC1	584889914	BBYGSWVFVJEHSS-CQSZACIVSA-N	264.394	2.710	0	50	CFAA	
CCN1CCC[C@H]1CN(C)Cc1ccc2nsnc2c1	244574739	CQNAXTQFYDQEJC-ZDUSSCGKSA-N	290.436	2.607	0	50	CFAA	
COc1ccc(-c2cnc(CNC(=O)CC3(C)CC3)[nH]2)cc1	1775998372	XMIHJQIZEFIUAU-UHFFFAOYSA-N	299.374	2.892	0	50	CFAA	
Cc1cnc2c(cnn2CC(=O)N(C)C[C@H]2CC=CCC2)c1	897776292	NRSXCYGBWJOLIP-AWEZNQCLSA-N	298.390	2.554	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccc(F)c(F)c1)N1CCCCO1	170603963	QEWCRFFRVIEUDK-WDEREUQCSA-N	267.275	2.622	0	50	CFAA	
COC(=O)c1cncnc1/C=C/c1cccc(C)c1	170605412	NJPFXVHXICTFRS-VOTSOKGWSA-N	254.289	2.742	0	50	CFAA	
CCc1ccc(N(CC(C)C)C(=O)c2ccc(=O)[nH]n2)cc1	280320577	ULWOLAAKEUOERE-UHFFFAOYSA-N	299.374	2.635	0	50	CFAA	
CCC(NC(=O)[C@@H](C)OC[C@H]1CCCO1)(C1CC1)C1CC1	585124056	YRYTYGLEAOTJAJ-IUODEOHRSA-N	295.423	2.656	0	50	CFAA	
COc1ccc(/C=C(\C)CN[C@H]2CCCn3ncnc32)cc1	221722302	GOAQAOISMGPUOK-ISBHARSQSA-N	298.390	2.815	0	50	CFAA	
C[C@@H](NCc1cc2ccccc2n(C)c1=O)c1ccoc1	562343012	NNZINUGWMQCING-GFCCVEGCSA-N	282.343	2.982	0	50	CFAA	
CC1(C)CCN1C(=O)c1ccc(NCC2CC2)nc1	669906304	PGUGZYLRFKTILZ-UHFFFAOYSA-N	259.353	2.528	0	50	CFAA	
Cc1cc([C@H]2CCCN2C(=O)c2ccc3n[nH]cc3c2)no1	726385024	ZBDLJEINUOBUTM-OAHLLOKOSA-N	296.330	2.837	0	50	CFAA	
CCOC(=O)c1c(N)sc2c1C[C@@](C)(CC)OC2	267463	STNPANUVQKBFNL-CYBMUJFWSA-N	269.366	2.748	0	50	CFAA	
CC(C)CCc1nc(CN2CCC[C@@H]2C(=O)O)cs1	236632616	JANSKGYWRDLKFU-GFCCVEGCSA-N	282.409	2.781	0	50	CFAA	
O=C(O)[C@H]1C[C@@]12CCc1cc(Br)ccc12	127869971	YAAQTJRXJDFALA-ZYHUDNBSSA-N	267.122	2.738	0	50	CFAA	in-vitro
CCCCc1noc(CN[C@H]2CC(C)(C)OC2(C)C)n1	132533505	RTMFGIZBKFXPPM-NSHDSACASA-N	281.400	2.848	0	50	CFAA	
COCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1cc(Cl)ccc12	1615612258	BYKANPVBCDUUGQ-SMDDNHRTSA-N	296.754	2.551	0	50	CFAA	
O=C(c1ccsc1)N1CCC[C@]2(CCc3c[nH]nc32)C1	1775984486	VWOAQQPHHGXIAM-HNNXBMFYSA-N	287.388	2.591	0	50	CFAA	
CC(C)Cc1ccc(CN2C[C@H]3C[C@H](O)[C@H]3C2)cc1	1772708270	ABQFKZWWPJLHIY-IKGGRYGDSA-N	259.393	2.698	0	50	CFAA	
COc1ccc(CCCc2nnc(S)o2)cc1C	13153888	VYLUYDMSDPECMN-UHFFFAOYSA-N	264.350	2.851	0	50	CFAA	
CCCc1nc(C)c(-c2ccc(OC)c(OC)c2)c(=O)[nH]1	18209102	LWTGFNHDTKARMP-UHFFFAOYSA-N	288.347	2.715	0	50	CFAA	
O=C(Nc1ccc2c(c1)COC2)c1n[nH]c2ccccc12	19850601	PFGJMQYACUIQHA-UHFFFAOYSA-N	279.299	2.845	0	50	CFAA	
COc1ncc(-c2ccc3ncccc3c2)c(OC)n1	19939423	XBSTXGNDOPJZBD-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
O=C1Oc2ccccc2/C1=C1/NC[C@H](c2ccccc2)O1	163169216	CPHFOCXVKKOFFJ-HDUPEWFZSA-N	279.295	2.635	0	50	CFAA	
CC[C@H]1C[C@H](n2ccnc2-c2ccc3c(c2)OCO3)CCN1	1857731278	NQXPZDLOGNNEIA-UONOGXRCSA-N	299.374	2.982	0	50	CFAA	
CC1CCN(C[C@@H](O)COC[C@@H]2C[C@H]3CC[C@H]2C3)CC1	105606574	DYKNSGQNEZHYSO-LUKYLMHMSA-N	281.440	2.532	0	50	CFAA	
Cc1ccc2ncnc(N[C@H]3CCC[C@@H]3N(C)C)c2c1	439662573	QLGCGEQPCQXHBX-GJZGRUSLSA-N	270.380	2.833	0	50	CFAA	
O=C(NC1CC1)c1cccnc1OCc1ccccc1F	252496613	PMYWESOSWNKVHO-UHFFFAOYSA-N	286.306	2.692	0	50	CFAA	
CC[C@@H](NCc1ccc(F)cc1F)c1ncc(C(=O)O)[nH]1	904065609	UIEJXKRYMTURCG-LLVKDONJSA-N	295.289	2.627	0	50	CFAA	
Cc1cc(C)c(CC(=O)N2CCC(CC(=O)O)CC2)s1	908680384	VHNXNNSEPCHYAJ-UHFFFAOYSA-N	295.404	2.621	0	50	CFAA	
Cc1ccc(SCCC(=O)NC[C@H]2CCCO2)cc1	479473	CHWCBLHHLVPXEG-CYBMUJFWSA-N	279.405	2.772	0	50	CFAA	
CC(C)C[C@](C)(CN)NC(=O)c1cccc(Cl)c1F	130907098	IBHBXIQOCLXPMR-CQSZACIVSA-N	286.778	2.972	0	50	CFAA	
CCn1nccc1CN1CCC[C@@H]1c1cccnc1	348907579	XLLQXNPTCBKDEG-OAHLLOKOSA-N	256.353	2.635	0	50	CFAA	
Cc1cc(C)nc(N[C@@H](CN(C)C)c2ccccc2)n1	65382760	UJNIQWWQWGVBRT-HNNXBMFYSA-N	270.380	2.808	0	50	CFAA	
O=C(CCc1cn[nH]c1)N(Cc1ccccc1)CC1CC1	952869721	LXNNDKIVABTEKN-UHFFFAOYSA-N	283.375	2.781	0	50	CFAA	
CCOc1ccc(NC(=O)C[C@@H]2CC(C)(C)OC2=O)cc1	208031	JCUSSYDJXVOPFE-LLVKDONJSA-N	291.347	2.756	0	50	CFAA	
O=C1N[C@@H](c2ccccn2)Nc2sc3c(c21)CCCC3	565722	MYMRDUMHGWGZIM-CYBMUJFWSA-N	285.372	2.876	0	50	CFAA	
O=C(Oc1ccc2c(c1)OCO2)C1(c2cccnc2)CCC1	2325790749	HDYQMLBBCBXROE-UHFFFAOYSA-N	297.310	2.838	0	50	CFAA	
O=c1c2cn3c(c2cnn1CCCC(F)F)CCCC3	2325801113	WLZGCQFSHGKTRJ-UHFFFAOYSA-N	281.306	2.580	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ccsc3)N2C1	2325864277	KZRLASZUWULOBU-WZRBSPASSA-N	263.410	2.869	0	50	CFAA	
CCOc1ccc(-c2csc(NC(=O)COC)n2)cc1	148280	ZYLQVRNNQVIWBF-UHFFFAOYSA-N	292.360	2.794	0	50	CFAA	
Cc1ccc(Nc2cc(-n3cccn3)ncn2)cc1	299990	LQLPXDDBJLTMJN-UHFFFAOYSA-N	251.293	2.714	0	50	CFAA	
CC(=O)N[C@@H]1C(=O)N(Cc2ccccc2)c2ccc(C)cc21	542114	ZHAZVRCRVDAIKA-KRWDZBQOSA-N	294.354	2.719	0	50	CFAA	
CN1C[C@H](CCN2CC=C(c3ccccc3)CC2)OC1=O	2015819	YUORBURTMIUPMW-INIZCTEOSA-N	286.375	2.616	0	50	CFAA	in-man
CC[C@H](C)NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	2846333	FULKFPBZGRLPBS-ZETCQYMHSA-N	289.162	2.847	0	50	CFAA	
CCOC(=O)Nc1ccc(Cl)cc1C(=O)OC	4541700	NADKFHIEKLXYPD-UHFFFAOYSA-N	257.673	2.695	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2C[C@@H]2Cc2ccccc2)cc1	4977403	ISURUORMAKCTFF-MYJWUSKBSA-N	287.384	2.611	0	50	CFAA	
Cc1ccnc(Br)c1Br	21981776	CHLBQXITXFNXNR-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	
COc1ccccc1-c1nc(-c2ncc(C)cn2)no1	350643768	DFGFZRUHFHNNGI-UHFFFAOYSA-N	268.276	2.511	0	50	CFAA	
C[C@@H]1[C@@H](NC[C@H](CO)Cc2ccccn2)CCC[C@H]1C	252487297	VGULFCFEMANQHA-DLTWYDFYSA-N	276.424	2.647	0	50	CFAA	
CCC[C@H](NC(=O)c1scc(C)c1Cl)C(=O)O	232008250	JRFLHPOPSUAASS-ZETCQYMHSA-N	275.757	2.693	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)N[C@H]1CN(C3CC3)C[C@@H]1C)C2	361551067	UMSWECZPKNAKIF-GUYCJALGSA-N	299.418	2.503	0	50	CFAA	
Cc1cccc(Cl)c1C(=O)N1CC[C@@H](C(C)(C)O)C1	219410806	ZPMZLKNSDBLCRP-LLVKDONJSA-N	281.783	2.881	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(C(=O)O)c2)O1	157891805	IHBYEUZDCXRRKU-CPCISQLKSA-N	283.711	2.544	0	50	CFAA	
COCCc1ccnc(NC(=O)C2C(C)(C)C2(C)C)c1	341907212	NEJAMTFFOXYDNS-UHFFFAOYSA-N	276.380	2.891	0	50	CFAA	
OCCC[C@H]1CCN(Cc2cnc3ccc(Cl)cn23)C1	449793061	VOYJYRXUWSFHTN-LBPRGKRZSA-N	293.798	2.582	0	50	CFAA	
COc1ccc(-c2cccc(C(=O)N(C)C)n2)cc1F	215970986	TUSLBAVRIVGUHH-UHFFFAOYSA-N	274.295	2.598	0	50	CFAA	
CCc1ccc(CN2CC[C@H](N3CCCCC3)C2)o1	215310302	AIWHADLKZLFXRK-AWEZNQCLSA-N	262.397	2.902	0	50	CFAA	
c1cnc2c(c1)nc(C1CCC1)n2C1CCNCC1	49454779	FOBBAFDTHCFMNT-UHFFFAOYSA-N	256.353	2.623	0	50	CFAA	
CC[C@H](C)N(CCO)C(=O)Nc1ncc(C(C)C)s1	287708627	RWIXGUOZSBVLJH-JTQLQIEISA-N	285.413	2.891	0	50	CFAA	
CC(=O)c1cn(CC(=O)Nc2ccncc2)c2ccccc12	40286980	OIBIWEOPFCJQEF-UHFFFAOYSA-N	293.326	2.878	0	50	CFAA	
Cc1cc(F)cc(-c2cc(C)nc(N3CCOCC3)n2)c1	426551352	RDVWRXREEDLLIV-UHFFFAOYSA-N	287.338	2.736	0	50	CFAA	
C[C@@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1	426470852	SAFZOZYVBZSKAM-GFCCVEGCSA-N	271.364	2.754	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(N)c(F)cc2C1	95093104	SKNYBTIRSWCZMQ-UHFFFAOYSA-N	266.316	2.701	0	50	CFAA	
COC(=O)c1oc2cc(Br)ccc2c1N	95929654	YKBVJEXOURVUEW-UHFFFAOYSA-N	270.082	2.564	0	50	CFAA	
CN[C@]1(c2ccccc2Cl)CCC[C@H]1C(=O)OC	96027567	OQSFGKKBEFIAOR-FZMZJTMJSA-N	267.756	2.728	0	50	CFAA	
COc1ccc(OC)c2c(C)cc(C[C@@H](C)CO)nc12	91574107	ZYVWWHJXUJVFRP-SNVBAGLBSA-N	275.348	2.731	0	50	CFAA	
FC(F)c1cncc(-c2cnn(C[C@H]3CCOC3)c2)c1	629746542	JJHPKQQMHGGTDV-SNVBAGLBSA-N	279.290	2.919	0	50	CFAA	
Cn1cncc1CNC[C@@H]1CCCO[C@@H]1c1ccccc1	237932184	DOPMFMAZTXDLFD-DOTOQJQBSA-N	285.391	2.678	0	50	CFAA	
O=C(NC[C@H]1CCCCC1(F)F)c1ccc2nccn2c1	295542840	XSJHIYYXGUVMAZ-GFCCVEGCSA-N	293.317	2.890	0	50	CFAA	
CC(C)C[C@H]1CN(c2cc(C(C)C)ncn2)CCO1	95389066	WTMZCXDCNLBWJB-ZDUSSCGKSA-N	263.385	2.851	0	50	CFAA	
CC1(C)OCC[C@H]1NC(=O)Cc1c[nH]c2cc(F)ccc12	295996635	VGVXEAASAVLIOT-CQSZACIVSA-N	290.338	2.533	0	50	CFAA	
C[C@@H](NC(=O)c1cnc2cnn(C)c2c1)C1=CCCCC1	1940197123	SUWQFZLHGALORY-LLVKDONJSA-N	284.363	2.587	0	50	CFAA	
O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccccc1Cl	298502286	OORUSLNETMVRCS-KGLIPLIRSA-N	278.783	2.697	0	50	CFAA	
C[C@H](N)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1	575442452	RARGVNNUZLSYKM-QEJZJMRPSA-N	276.380	2.819	0	50	CFAA	
CC(C)NC(=O)NCC1(N)CCC(C(C)(C)C)CC1	725254903	JHFNQVHSRKMWBX-UHFFFAOYSA-N	269.433	2.628	0	50	CFAA	
COCC1(Cn2cnc3cccc(Cl)c3c2=O)CCC1	584890066	FNTPMQNVQGQMHI-UHFFFAOYSA-N	292.766	2.867	0	50	CFAA	
CCN1CCC[C@H]1CN1CCCN(c2ccccc2)CC1	670439113	RRQQEADLXRZESG-SFHVURJKSA-N	287.451	2.683	0	50	CFAA	
Cc1c(C(=O)N[C@H](C)C(C)(C)C)ccc2cncn12	685939758	LWBJVVDAPFUZNI-LLVKDONJSA-N	259.353	2.807	0	50	CFAA	
O=C(Nc1ccc([C@@H](O)C(F)(F)F)cc1)C1(F)CC1	869895905	USQKEISNKUCHOR-SECBINFHSA-N	277.217	2.723	0	50	CFAA	
C=CC(=O)N[C@@H](CC1CCCCC1)C(=O)OC(C)(C)C	1875374672	CGCCAIDXWNXNQJ-ZDUSSCGKSA-N	281.396	2.969	0	50	CFAA	
Cc1nc([C@H](NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)c2ccccc2)no1	1875296586	DYVMNAUKSWYFHG-CBBWQLFWSA-N	297.358	2.630	0	50	CFAA	
COc1ccc([C@@H](CO)NC(=O)[C@H](C)c2ccccc2)cc1	1875259278	FEAWTGQMIYZZOD-CXAGYDPISA-N	299.370	2.649	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)N(C)CCc2scnc2C)n1	952983848	YDHFWALSZPWODC-CYBMUJFWSA-N	292.452	2.828	0	50	CFAA	
Cc1nn(-c2ccc(Br)cc2)cc1C=O	36894324	CTTUVPUCFDKEJP-UHFFFAOYSA-N	265.110	2.756	0	50	CFAA	in-vitro
CCN(Cc1cccc(C(=O)O)c1)[C@H]1CCCC[C@@H]1O	1565507637	UYLQHRWESDSAHR-GJZGRUSLSA-N	277.364	2.510	0	50	CFAA	
CCOCCOc1ccc(C=O)cc1Br	57406756	JIRBJSLYARXFGE-UHFFFAOYSA-N	273.126	2.677	0	50	CFAA	in-vitro
CCn1cc(OCc2nc(-c3ccccc3)no2)cn1	170618006	FKTFFHYHEJVVSN-UHFFFAOYSA-N	270.292	2.532	0	50	CFAA	
C[C@@H](NC[C@@H](c1ccco1)N1CCCC1)c1ccn(C)n1	414059650	WWEJDVMKUUWDTK-HIFRSBDPSA-N	288.395	2.501	0	50	CFAA	
CNC(=O)c1ccc(NCc2ccncc2)cc1Cl	559998950	HJWKRXWYRKRYEU-UHFFFAOYSA-N	275.739	2.707	0	50	CFAA	
Cc1ccc(NC(=O)Nc2cc(C(C)C)n[nH]2)nc1	192294285	MGJDDQYLWSRQBM-UHFFFAOYSA-N	259.313	2.881	0	50	CFAA	
CC(=O)NC1(c2noc(C3CC3)n2)CCCCCC1	195530080	KCWKCIUYUYSWCE-UHFFFAOYSA-N	263.341	2.633	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2C[C@H]2C1)N1CC[C@@H](c2cccnc2)C1	573610190	HSUUKZKQYCJJJQ-XOUADPBQSA-N	270.376	2.834	0	50	CFAA	
Cc1nnc(Cn2cc(-c3cccc4c3CCCC4)nn2)o1	585091488	HULQKBKYJJWISV-UHFFFAOYSA-N	295.346	2.564	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](c3cccnc3)C2)ns1	585130200	KJEQDCJIQUUUEX-CYBMUJFWSA-N	287.388	2.866	0	50	CFAA	
Cc1nc(N(C)CC2(CO)CCC2)c2ccccc2n1	1506399150	KFOWSPTUJFHJRX-UHFFFAOYSA-N	271.364	2.537	0	50	CFAA	
COc1nccnc1-c1cnc2cc(F)ccc2c1	1857720812	LMNOLHRLMJHPAL-UHFFFAOYSA-N	255.252	2.840	0	50	CFAA	
O=C(c1ccncc1Cl)N1CCC[C@@]2(CCC[C@H]2O)C1	1704337962	IHMZERHECGVOPC-HIFRSBDPSA-N	294.782	2.502	0	50	CFAA	
O=C(c1ccc(Cl)cn1)n1c(S)nc2c1CCCC2	13208710	CFPKNOBJJFMUSP-UHFFFAOYSA-N	293.779	2.788	0	50	CFAA	
COc1cccc(N2C(=O)CN(CCC(C)C)C[C@H]2C)c1	12034319	VVBYAYRSNNKJFD-CQSZACIVSA-N	290.407	2.778	0	50	CFAA	
Clc1cccc([C@H]2NCCc3nc[nH]c32)c1Cl	12243801	LUTMJVYTDHJUIF-LLVKDONJSA-N	268.147	2.952	0	50	CFAA	
COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)o2)c1	13327096	IEIOXXQOUFLGCA-UHFFFAOYSA-N	273.288	2.935	0	50	CFAA	
COc1cccc(C(=O)NCc2cccc(C)c2)c1	13632015	WOJJTHRVUDBJLQ-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
Cc1nc(N2CCc3cccc(F)c3C2)c2cc[nH]c2n1	348106402	NYBRNFBOLGCBDL-UHFFFAOYSA-N	282.322	2.968	0	50	CFAA	
CCOC(=O)[C@H]1CCN(Cc2ccccc2)CC1(F)F	238852708	HFKGACYIZJLSHM-CYBMUJFWSA-N	283.318	2.707	0	50	CFAA	in-vitro
Cc1ccsc1CN1C[C@H](C(=O)O)[C@@H](C(C)C)C1	253598749	GVFDKBLEBMDTPM-NEPJUHHUSA-N	267.394	2.845	0	50	CFAA	
COCC(=O)Nc1ccc(OCc2ccccc2)cc1	458053	FSUMJLIBGXMQJY-UHFFFAOYSA-N	271.316	2.851	0	50	CFAA	
O=C(COc1ccc(F)cc1F)NCc1ccccc1	6703408	WDLRWKPXIGVPOE-UHFFFAOYSA-N	277.270	2.660	0	50	CFAA	
CCN1CCC(NCCc2ccccc2Cl)CC1	227296	REGCFOMHORGNPE-UHFFFAOYSA-N	266.816	2.956	0	50	CFAA	
CCN(Cc1ccccc1Cl)[C@@H](C)CS(C)(=O)=O	112618626	WRNYJNGODPEUPE-NSHDSACASA-N	289.828	2.595	0	50	CFAA	
NC(=O)[C@@H]1CCCN(Cc2cccc3ccccc23)C1	20948209	ZZAWODUUVOUDNE-OAHLLOKOSA-N	268.360	2.537	0	50	CFAA	
COCc1nc(COc2ccc(C(C)=O)cc2Cl)no1	119446225	CBYSMGDOBZJNFJ-UHFFFAOYSA-N	296.710	2.651	0	50	CFAA	
O=C(Cn1ccc2ccccc21)NCc1ccccc1	4599606	BONRKCNBDKOINP-UHFFFAOYSA-N	264.328	2.958	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2)C[C@H]1NCc1ccncc1	253370356	PTLWJGYBBPKNQV-CRAIPNDOSA-N	281.403	2.692	0	50	CFAA	
CC(C)N(Cc1cccc(C(=O)O)c1)CC(F)F	263226404	CGQDRFQKFARPGZ-UHFFFAOYSA-N	257.280	2.860	0	50	CFAA	
CN1C(=O)COc2cccc(NC[C@@](C)(F)C(C)(C)F)c21	2325801481	KRNOMDPCSYYZHQ-OAHLLOKOSA-N	298.333	2.930	0	50	CFAA	
CNC(=O)c1cccc(NCc2ccnc3[nH]ccc23)c1	2325729095	PTVNJRPVLONKRH-UHFFFAOYSA-N	280.331	2.535	0	50	CFAA	
Cc1c(-c2ccc3c(c2)CCS3(=O)=O)c[nH]c2nccc1-2	2325822743	LTZYGQJBNOHDLL-UHFFFAOYSA-N	298.367	2.820	0	50	CFAA	
Cc1cc2ncn(S(=O)(=O)c3ccccc3)c2cc1C	117359	MMDGUORFSYDPCA-UHFFFAOYSA-N	286.356	2.890	0	50	CFAA	
CCC1=NN(C(=O)c2ccccc2)[C@](O)(C(F)(F)F)C1	352172	JKMSSVZBXNYDES-GFCCVEGCSA-N	286.253	2.549	0	50	CFAA	
Cc1ccc(CC(=O)NCc2ccc(F)cc2)cc1	471594	CSZWRNMHVJCAFH-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
c1ccc(-c2nnc3sc(-c4ccco4)nn23)nc1	531458	KXLGMWSTUUACRO-UHFFFAOYSA-N	269.289	2.508	0	50	CFAA	
CCCCN1C(=O)C(=O)c2cc(Br)ccc21	2065130	OQHCOYLIOZLIKI-UHFFFAOYSA-N	282.137	2.779	0	50	CFAA	
CCCCNC(=S)Nc1ccc(C(=O)OCC)cc1	2370794	YWZFFOYKZDVCHR-UHFFFAOYSA-N	280.393	2.950	0	50	CFAA	
Cc1ccc(CCN2CC[C@@H]3[C@@H](CCCN3C)C2)cc1	246908157	MNXHPPBVTNHAAY-ZWKOTPCHSA-N	272.436	2.954	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)CC1CCCCC1	4705009	QAYZLDZWQXOUDU-UHFFFAOYSA-N	260.337	2.694	0	50	CFAA	
CCc1nnc(NC(=O)Nc2ccccc2F)s1	6830246	BYWXAQGXLRQFMR-UHFFFAOYSA-N	266.301	2.884	0	50	CFAA	
Cc1cnc(NC(=O)[C@@H](C)Oc2ccccc2)s1	7800885	MXXIFMBLLBDBEH-SNVBAGLBSA-N	262.334	2.858	0	50	CFAA	
CC(C)Oc1ccc([C@H](C)NC(=O)N2CC(F)C2)cc1	345381409	YGPLZIJFLRYEGQ-NSHDSACASA-N	280.343	2.898	0	50	CFAA	
Cc1cc(C)c(-c2nc(-c3cccs3)no2)c(=O)[nH]1	20539835	NMLXYGFPAQZRQN-UHFFFAOYSA-N	273.317	2.770	0	50	CFAA	
Cc1ccc(-c2cc(O)c3c(c2)CNCCO3)s1	67920696	ZQNSYFCTWIVFHY-UHFFFAOYSA-N	261.346	2.911	0	50	CFAA	
C[C@@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1	52969658	FZSPJBYOKQPKCD-SECBINFHSA-N	255.745	2.552	0	50	CFAA	in-man
Cc1ccc(C)c(-c2n[nH]cc2[C@@H]2NCCc3[nH]cnc32)c1	67675983	SQNRFAFMFVOBOI-INIZCTEOSA-N	293.374	2.652	0	50	CFAA	
Cc1ccc(OCCN(C)Cc2[nH]cnc2C)cc1	65421403	UNUYABFLWWLDCQ-UHFFFAOYSA-N	259.353	2.537	0	50	CFAA	
CCC(=O)c1ccccc1OCCCCN1CCOCC1	20653056	OKHRYFHUWCFYOS-UHFFFAOYSA-N	291.391	2.771	0	50	CFAA	
CCOC(=O)c1c(C(F)(F)F)nc2ccccn12	4025223	ISALURNCDIZZRJ-UHFFFAOYSA-N	258.199	2.530	0	50	CFAA	
CC(=O)Nc1cccc(-c2nc3ccccc3n2CCO)c1	65469544	FFSAYEMRMVSTBU-UHFFFAOYSA-N	295.342	2.654	0	50	CFAA	
Cc1ccccc1SCC(=O)NC[C@H]1CCCN(C)C1	67757961	VQDMTQHJCPQWIN-CQSZACIVSA-N	292.448	2.545	0	50	CFAA	
Cc1ccc2[nH]c(CN(C)Cc3c[nH]c(C)n3)nc2c1	67673258	KMTXFKVFARZDAI-UHFFFAOYSA-N	269.352	2.535	0	50	CFAA	
CCN(CC1CC1)C(=O)c1ccc2c(c1O)OC(C)(C)C2	156210788	WBQDITSVUYHFMW-UHFFFAOYSA-N	289.375	2.978	0	50	CFAA	
Fc1ccc(-c2cc(C(F)F)n3ncnc3n2)cc1	2800367	DXAAPUCQXCDPRO-UHFFFAOYSA-N	264.210	2.868	0	50	CFAA	
O=C(O)c1c(F)c(F)cc(Br)c1F	34264129	IKADJZHHXKPMAH-UHFFFAOYSA-N	254.989	2.565	0	50	CFAA	
C[C@H](O)CC(C)(C)CNC(=O)NCCC1=CCCCC1	173904482	GPDJNHMKYWXOKR-ZDUSSCGKSA-N	282.428	2.973	0	50	CFAA	
CCCn1ccnc1CN(C)Cc1c(C)nc2ccccn12	215395466	MEEOLNZIPCWTNS-UHFFFAOYSA-N	297.406	2.881	0	50	CFAA	
Cc1nn(C)cc1CC(=O)Nc1ccc2c(c1)CCCC2	334656108	UANBZVYZWIVPTK-UHFFFAOYSA-N	283.375	2.789	0	50	CFAA	
O=C(O)CN1CCCC[C@@H]1c1nc2ccccc2s1	238155352	KPNOKPBLOWOMTK-LLVKDONJSA-N	276.361	2.908	0	50	CFAA	
CC(C)c1ccoc1C(=O)N1CCO[C@H](C2CC2)C1	335316113	DGDXEDLQTKSJOM-ZDUSSCGKSA-N	263.337	2.654	0	50	CFAA	
Oc1cccc([C@H](O)CNc2nccc(C3CCCC3)n2)c1	71751855	XCUMBQCGYNRJQP-MRXNPFEDSA-N	299.374	2.985	0	50	CFAA	
C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)COC[C@H]2CCCO2)C1	241942371	ULZSJLRRQCGWPL-QKPAOTATSA-N	295.423	2.609	0	50	CFAA	
CCCC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O	222209062	YWHUDYFVQTUJSY-MNOVXSKESA-N	271.357	2.887	0	50	CFAA	
COc1cccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1	49551779	XLZKBSSGHFCEIZ-UHFFFAOYSA-N	298.342	2.515	0	50	CFAA	
CCCNC(=O)OC[C@@H]1CCCCN1Cc1cc[nH]c1	289860237	QMOJHJUVFZVCKW-AWEZNQCLSA-N	279.384	2.505	0	50	CFAA	
Cc1ccc(C(=O)NCc2ccc3nonc3c2)s1	221415223	ZRQGCUMUMPVCIA-UHFFFAOYSA-N	273.317	2.523	0	50	CFAA	
C[C@@H](c1ccc(Br)cc1)C1OCCO1	196530363	SKUOMLDWJCSXTR-QMMMGPOBSA-N	257.127	2.926	0	50	CFAA	
CCn1c(NC(=O)C(C)(C)OC)nc2cc(C)ccc21	182472033	ZBQHBBZSVMZBOR-UHFFFAOYSA-N	275.352	2.728	0	50	CFAA	
FC(F)(F)c1cccnc1N1CCO[C@H](C2CC2)C1	335163739	HAHSHLGOEOFBEH-NSHDSACASA-N	272.270	2.716	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1OCCNC(=O)c1ccc(O)cc1F	181141069	WOLLZQGRJCTITR-ABAIWWIYSA-N	295.354	2.856	0	50	CFAA	
Cc1ccccc1[C@@H](C(=O)NCc1ccc(O)cc1)N(C)C	95391315	WITWCCJBHVXSBQ-KRWDZBQOSA-N	298.386	2.620	0	50	CFAA	
Cc1nn(C)c2nc(NCCCc3cccnc3)sc12	95500587	BTXLMNAXYTUOPJ-UHFFFAOYSA-N	287.392	2.778	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)NCc1cccnc1	245442768	IHWUHOZHVYYEIR-BPLDGKMQSA-N	273.380	2.944	0	50	CFAA	
Cl[C@@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@H]%11[C@H]9[C@H]([C@H]85)[C@H]4[C@H]%111)[C@H]2[C@H]([C@@H]63)[C@H]7%10	257356377	HRYZNYSHAGBSOM-BLSHKWRNSA-N	294.825	2.821	0	50	CFAA	
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O	253590609	IGSYRIQHXYIOHU-XHHISWJOSA-N	286.371	2.788	0	50	CFAA	
COc1ccc(-c2nc(-c3cscn3)no2)cc1	350554800	QNZFNHWOLMBBQX-UHFFFAOYSA-N	259.290	2.869	0	50	CFAA	
CCOC(=O)[C@@H]1C=C(B2OC(C)(C)C(C)(C)O2)CCC1	218487694	NHKKKXHQIGJDOF-NSHDSACASA-N	280.173	2.907	0	50	CFAA	
Cc1c(F)ccc(I)c1F	66318934	PKBVNKUSYAOUAW-UHFFFAOYSA-N	254.017	2.878	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(=Cc2cncnc2)CC1	863972777	QGKXKCBXUGIRLW-UHFFFAOYSA-N	275.352	2.891	0	50	CFAA	
Cc1cccc2cc(CNC[C@H]3CCCO3)c(N(C)C)nc12	299778786	QTVHLWCIOHUHRO-MRXNPFEDSA-N	299.418	2.878	0	50	CFAA	
Brc1ccnc(OC2CCCCC2)n1	725345691	WPSVMZGJSVMVMJ-UHFFFAOYSA-N	257.131	2.951	0	50	CFAA	
c1nc(-c2ccc(CN[C@H]3CCOC4(CCC4)C3)cc2)n[nH]1	1875279629	ZSPVREHONROMGH-HNNXBMFYSA-N	298.390	2.663	0	50	CFAA	
COc1ccccc1CNc1ccc2[nH]nc(C(=O)O)c2c1	1875300021	HPVHZOFNIBTKGP-UHFFFAOYSA-N	297.314	2.882	0	50	CFAA	
C[C@@H](NC[C@H]1CCC[C@@H]1O)[C@@H]1C[C@H]1c1ccccc1	952883283	KSQGERFAFXVWEN-ZUOZUFPHSA-N	259.393	2.929	0	50	CFAA	
O=C(C1CCC1)N1CCCN(C[C@@H]2CC=CCC2)CC1	1201418788	SAFBKLGCAIYTNR-OAHLLOKOSA-N	276.424	2.677	0	50	CFAA	
COCC1(CNC(=O)c2ccc(O)c(Cl)c2)CCCC1	244764053	PALDCSHGBJRRII-UHFFFAOYSA-N	297.782	2.982	0	50	CFAA	
COc1ccc(Cl)cc1[C@H](O)CNc1nccs1	1365226514	FOCJPQCLHHCADR-SNVBAGLBSA-N	284.768	2.951	0	50	CFAA	
Cc1nc2ccc(N)c(Br)c2nc1C	1535647299	JKDKCLLCVYSUNR-UHFFFAOYSA-N	252.115	2.591	0	50	CFAA	
Cc1ccc(C[C@H]2CCCN2C(=O)c2cnnc(C)c2)cc1	170087987	RZKOMWZZWWWIEG-QGZVFWFLSA-N	295.386	2.941	0	50	CFAA	
CC(C)c1ccc(CCCN2C(=O)N[C@@H](C)C2=O)cc1	170592574	DKJOMSREEMVLOF-LBPRGKRZSA-N	274.364	2.683	0	50	CFAA	
CC(=O)N(CCC(=O)NCC=C(C)C)Cc1ccccc1	170611358	WWMXQBHXSNDNET-UHFFFAOYSA-N	288.391	2.508	0	50	CFAA	
CC[C@@H](C)CC(=O)NCC1CCN(c2ccncc2)CC1	189966759	USTRWZRJTUKRKV-CQSZACIVSA-N	289.423	2.850	0	50	CFAA	
CC[C@@H](C(=O)N1Cc2cncnc2C1)c1ccc(F)cc1	577768127	VYOOZAWZHYIJLO-CQSZACIVSA-N	285.322	2.652	0	50	CFAA	
CNS(=O)(=O)c1ccc(NC2CCC3(CC2)CC3)cc1	695757824	CWXFJVOFAFPPQK-UHFFFAOYSA-N	294.420	2.729	0	50	CFAA	
CN(CC(=O)Nc1cccc(-c2cnc[nH]2)c1)C1CCCC1	1506420644	OMRXSTOGXQJZRC-UHFFFAOYSA-N	298.390	2.890	0	50	CFAA	
CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccoc1)C2	220260368	CBXRQYJPZBSKCM-CVEARBPZSA-N	288.391	2.669	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1ccco1)C2	1704306522	VTGPHVHSAHORMF-UKRRQHHQSA-N	263.337	2.701	0	50	CFAA	
CC(C)CNC(=O)[C@@H](C)Oc1ccccc1Cl	12382265	QMNUTSJIDCUZOX-SNVBAGLBSA-N	255.745	2.880	0	50	CFAA	
CCCOCC(=O)N1CCC[C@@H](c2ccncc2)CC1	1616037469	LLWJSIMBNFPCHR-CQSZACIVSA-N	276.380	2.604	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@]1(O)C1CC1	1565529198	PEDVSIONUDJGLU-ZUZCIYMTSA-N	279.767	2.573	0	50	CFAA	
CCN1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1	5060252	GYOYWSFAJRQPOR-UHFFFAOYSA-N	285.750	2.649	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2CCCC[C@H]2C)cc1	12289066	ABONSXHZHXQBBR-HUUCEWRRSA-N	263.381	2.609	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)Nc1ncc(C)s1	13330285	VVFSRXVHMAXPHL-JTQLQIEISA-N	292.360	2.866	0	50	CFAA	
CN1CCC[C@H](n2ccnc2-c2ccc3c(c2)OCCO3)C1	1857676416	NUXZHTYLWLFYEK-AWEZNQCLSA-N	299.374	2.588	0	50	CFAA	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cc(Cl)ccc1O	100509624	NZAXFEBXRNNIOD-NXEZZACHSA-N	277.707	2.501	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3cc(CO)ccc3F)cc2)CN1	1875246018	XKCGYCVBLUNJAG-CQSZACIVSA-N	285.318	2.589	0	50	CFAA	
Cc1cc(O)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	8908333	HWXGLGQUBUTUGE-RYUDHWBXSA-N	277.320	2.530	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccccc1	6337392	VQIKWMLKNOEDJX-LBPRGKRZSA-N	273.307	2.909	0	50	CFAA	
COCc1ccc(C(=O)Nc2nccnc2C2CC2)cc1	906412884	PLRGIXBABGNWKI-UHFFFAOYSA-N	283.331	2.753	0	50	CFAA	
CCc1ccc(CN[C@H]2COc3ccccc3C2)o1	20996691	OAOQDVHRTYGGDB-CYBMUJFWSA-N	257.333	2.935	0	50	CFAA	
COC(=O)OCc1cn(C(=O)OC)c2ccccc12	145264528	QHDUWNHEUDJANN-UHFFFAOYSA-N	263.249	2.539	0	50	CFAA	
CCC(C)(C)NC(=O)Nc1ccccc1C(=O)OC	6698593	RAIPDWLJOFYHOG-UHFFFAOYSA-N	264.325	2.783	0	50	CFAA	
C[C@@H](Cc1cccs1)NC(=O)c1ccc2c(c1)CNC2	156683242	OOSUCWURRIJAFY-NSHDSACASA-N	286.400	2.712	0	50	CFAA	
O=C(O)c1ccc(NC(=O)C2CC(F)(F)C2)c(F)c1	261955499	QPPOUPOKUGZBOL-UHFFFAOYSA-N	273.210	2.508	0	50	CFAA	
Cc1scc(C(=O)NC[C@H](CC2CC2)C(=O)O)c1C	405429381	ALTTXRZIEFSEDN-NSHDSACASA-N	281.377	2.596	0	50	CFAA	
Cc1cccc(NCN2C(=O)c3ccccc3C2=O)c1C	98231	WDESEXDSDLVJJU-UHFFFAOYSA-N	280.327	2.969	0	50	CFAA	
O=C(CSc1ncccn1)Nc1ccc(Cl)cc1	148237	HVQLAYZDAXNQBL-UHFFFAOYSA-N	279.752	2.861	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1	180246	GHYZGNZUUAULKS-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C)on2)cc1	355861	BDQMVGVQAWJDAL-NSHDSACASA-N	260.293	2.697	0	50	CFAA	
CCOC(=O)[C@H](CC)Oc1ccc2ccc(=O)oc2c1	449516	FSYZMWXBIPICHO-LBPRGKRZSA-N	276.288	2.514	0	50	CFAA	biogenic
COC(=O)CCN(C(=O)c1ccc(C)cc1)c1ccccn1	1796499	ISFLZHLJIXTULS-UHFFFAOYSA-N	298.342	2.600	0	50	CFAA	
CSc1nnc(NC(=O)Cc2cccs2)s1	4087806	LYXUULYGSXUCNP-UHFFFAOYSA-N	271.392	2.503	0	50	CFAA	
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccncc1	4135202	XCDFPXZZGUCDNR-UHFFFAOYSA-N	298.751	2.544	0	50	CFAA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2	101159381	GANLQAXBMFJFQF-AAVRWANBSA-N	283.302	2.527	0	50	CFAA	
CN1CCC(Cc2noc(C[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)CC1	67817326	SAXXGIJGWSNQIB-ILXRZTDVSA-N	287.407	2.709	0	50	CFAA	
CCSc1nc2c(oc3ccccc32)c(=O)n1C	40456172	KVPHVUDGAXZQIN-UHFFFAOYSA-N	260.318	2.792	0	50	CFAA	
COc1ccc2[nH]c(=O)c(CN(C)CC(C)C)cc2c1	67757397	AQWVRMHKTGFAGM-UHFFFAOYSA-N	274.364	2.625	0	50	CFAA	
CCc1nocc1CN1CCO[C@@H](c2cccs2)C1	350766790	CPVKTBZGGIFYOV-CYBMUJFWSA-N	278.377	2.872	0	50	CFAA	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CCn2ccnc2)C1	111090786	WXTORWHAQGGFJF-XJKSGUPXSA-N	275.396	2.700	0	50	CFAA	
Cc1ccc([S@](=O)Nc2cccc(C(=O)O)c2)cc1	22204297	OJSRTUVLSHMYEJ-LJQANCHMSA-N	275.329	2.828	0	50	CFAA	
COc1cccc(CCCNc2nccnc2N(C)C)c1	302191932	LWBNHDYOAPWIHZ-UHFFFAOYSA-N	286.379	2.596	0	50	CFAA	
O=C(NCc1cccnc1)c1cc(C2CCCCC2)n[nH]1	121738886	VQBHMRMVJKGRCC-UHFFFAOYSA-N	284.363	2.782	0	50	CFAA	
O=Cc1ccccc1OCCOc1ccccc1C=O	1724598	YXPZEGOFLHNCCI-UHFFFAOYSA-N	270.284	2.769	0	50	CFAA	biogenic
CC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	3128421	DBNAQJHXPMLPBW-UHFFFAOYSA-N	293.319	2.829	0	50	CFAA	
CCN1C[C@@H](CN(C)C[C@@H](C)c2ccccc2)CC1=O	32581006	LYWFJQXOQYQPTH-HUUCEWRRSA-N	274.408	2.590	0	50	CFAA	
O[C@@H](C(c1ccccc1)c1ccccc1)[C@H]1CCCN1	77028719	VSYNDOLFWJVQNK-SJLPKXTDSA-N	267.372	2.931	0	50	CFAA	
CO[C@@H](CNC(=O)c1occc1C)c1ccc(F)cc1	174506061	DQPGZMUIDKTQQS-ZDUSSCGKSA-N	277.295	2.845	0	50	CFAA	
Cc1nc(CCNC(=O)c2cnn(C(C)C)c2)sc1C	77539103	UFBUGGNOJIKPDP-UHFFFAOYSA-N	292.408	2.510	0	50	CFAA	
O=C(C1CC1)N1CCC[C@@H](n2cnc3ccccc32)C1	365120525	LJLMKMVVWPPBAK-CYBMUJFWSA-N	269.348	2.610	0	50	CFAA	
CCCc1ncncc1C(=O)NCCc1ccccc1C	215410973	MVWLPEBXGYFKHZ-UHFFFAOYSA-N	283.375	2.710	0	50	CFAA	
Cc1csc(CNC(=O)[C@@H](C)c2c(C)n[nH]c2C)c1	452756317	KLJDRZIQEYTAAH-VIFPVBQESA-N	277.393	2.816	0	50	CFAA	
O=C(O)c1ccc(CN2CCOC3(CCCCC3)C2)cc1	263571076	IYOBKIPNEXUAEE-UHFFFAOYSA-N	289.375	2.920	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(C(=O)c2ncc[nH]2)cc1	426490196	IYUYCMOSRBUHCY-UHFFFAOYSA-N	266.304	2.648	0	50	CFAA	
COc1cccc2c1OCCCN(c1nccc(C)n1)C2	95391803	ZLCZLRFCEBNYQN-UHFFFAOYSA-N	285.347	2.583	0	50	CFAA	
Cc1cc2cc(C(=O)N3CCSCC3)ccc2o1	91434912	GQIUXUJRIQJQKI-UHFFFAOYSA-N	261.346	2.930	0	50	CFAA	
C[C@@H](O)c1cccc(-c2ccc3c(c2)OCCO3)n1	96153392	ZOYQCGRAOKWCSP-SNVBAGLBSA-N	257.289	2.573	0	50	CFAA	
Cc1nn(C)c2nc(NCCC[C@@H]3CCOC3)sc12	95497134	WBXATVFSWAAPIE-SNVBAGLBSA-N	280.397	2.567	0	50	CFAA	
COC[C@@H]1CCN(CCOc2cccc(OC(C)C)c2)C1	244831545	UFTAPUCYNHNPGE-OAHLLOKOSA-N	293.407	2.821	0	50	CFAA	
COc1cccc(C)c1C(=O)NCC[C@H]1CCCOC1	534584213	NVGSJWFZPQJKBY-CYBMUJFWSA-N	277.364	2.550	0	50	CFAA	
NCc1cc(F)cc(Br)c1Br	263623064	DJXVZUAJUVWBLI-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
Cn1nccc1-c1cc(O)c2cccc(Cl)c2n1	725257538	PYICZEQXSUWUSG-UHFFFAOYSA-N	259.696	2.994	0	50	CFAA	
CCc1nccn1C[C@H](C)NCc1cnc(C)c(C)c1	584903628	CXFKNJMXXFHARD-ZDUSSCGKSA-N	272.396	2.636	0	50	CFAA	
COc1cncc(CNc2nc(C3CC3)nc3c2CCC3)c1	1548519958	WFJKYKFPBSSADT-UHFFFAOYSA-N	296.374	2.858	0	50	CFAA	
CC(C)c1ccc(O)c(C(=O)NC[C@@H](O)c2ccoc2)c1	1875316069	SQEGGKSYCSLCTG-OAHLLOKOSA-N	289.331	2.572	0	50	CFAA	
CCCNC(=O)c1ccc(Nc2cc3ccccn3n2)nc1	1875302793	HNKGLVDVEBQSHY-UHFFFAOYSA-N	295.346	2.613	0	50	CFAA	
FC(F)(F)C1CC2(C1)CN(c1ccc(Cl)nn1)C2	1875273588	NCASFJGJCUELNZ-UHFFFAOYSA-N	277.677	2.909	0	50	CFAA	
Cc1cccc(CCCNC(=O)[C@H](C)Cn2cccn2)c1	952982019	XFEVOHMZKKZVSS-OAHLLOKOSA-N	285.391	2.577	0	50	CFAA	
CO[C@@H](C)C(=O)Nc1nc2ccc3scnc3c2s1	888299385	NXIGDHFHEXKKDB-LURJTMIESA-N	293.373	2.879	0	50	CFAA	
O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21)c1ccc(F)cc1	245229626	CEGZNVJNBYIMCF-ADNNSEGNSA-N	259.324	2.848	0	50	CFAA	
C=CC(=O)NC[C@]1(c2ccc(F)cc2F)C[C@H]1C	1775998011	YGIYCQJGUYSPAW-YMTOWFKASA-N	251.276	2.545	0	50	CFAA	
COC[C@@H](O)CCNC1c2ccccc2-c2ccccc21	170071243	NSQZACYKEVCJHZ-ZDUSSCGKSA-N	283.371	2.743	0	50	CFAA	
CCCc1nonc1NC(=O)c1ccc(Cl)c(OC)c1	170591029	JZIFLCGQHLWFHV-UHFFFAOYSA-N	295.726	2.936	0	50	CFAA	
CCc1nn(C)cc1CN1C[C@@H](C)C[C@@H]1c1cccnc1	170606869	AJJXNVUAHFGBSY-SUMWQHHRSA-N	284.407	2.961	0	50	CFAA	
CCOC(=O)Nc1ccc(NC(=O)[C@H](CC)[C@H](C)O)cc1	170610238	QHCVURKACRZPBX-GXFFZTMASA-N	294.351	2.601	0	50	CFAA	
OCc1cccc(NC2CCN(Cc3cccnc3)CC2)c1	170608716	WNJNARFHHNGOQH-UHFFFAOYSA-N	297.402	2.650	0	50	CFAA	
COc1ccc(C)cc1CN[C@H](Cc1ccccc1)C(=O)O	170612735	PCOCHCZVOAGVCZ-MRXNPFEDSA-N	299.370	2.789	0	50	CFAA	
C[C@H]1CCCN(C(=O)Nn2cnc3ccccc32)[C@@H]1C	170644618	LKLFTLLJSKSBKR-NWDGAFQWSA-N	272.352	2.820	0	50	CFAA	
CCc1ccc([C@H]2CCN(C(=O)Cc3cncn3C)C2)cc1	554154710	ALMZTLZQWHPMCG-INIZCTEOSA-N	297.402	2.541	0	50	CFAA	
Cc1nccn1-c1ccc(CNCc2cocn2)cc1F	192296183	WOJLIVJFNROMOP-UHFFFAOYSA-N	286.310	2.598	0	50	CFAA	
Cc1cc(CNC(=O)N[C@@H]2CC(C)(C)c3ccccc32)n[nH]1	676245647	MJBNWJVTRVSUAE-OAHLLOKOSA-N	298.390	2.940	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N(C)[C@H]1CC(C)(C)OC1=O	585085696	BLQRZCGKKOQIDC-LBPRGKRZSA-N	290.363	2.861	0	50	CFAA	
C=CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	1356521759	YEVIVKLHUVEQBS-UHFFFAOYSA-N	285.174	2.828	0	50	CFAA	
O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1	473891	IBGIFUBQMXBEEL-AATRIKPKSA-N	277.686	2.921	0	50	CFAA	
C[C@H](NCC(C)(C)CCO)c1cn(C)nc1C1CCC1	1615614326	FASXBOGPSMQBLF-LBPRGKRZSA-N	279.428	2.747	0	50	CFAA	
CC[C@H]1C[C@@H](O)CCN1C(=O)Cc1ccccc1Cl	1772707492	VGGJKKZVTDQQDC-STQMWFEESA-N	281.783	2.644	0	50	CFAA	
c1ccc2[nH]c(CCc3nnc4n3CCCCC4)nc2c1	1772808630	WKMMYDGEAKXHOW-UHFFFAOYSA-N	281.363	2.666	0	50	CFAA	
CC[C@H](C)NC(=O)c1coc(COc2cccc(F)c2)n1	12090922	JAGZWUBJYGPFBJ-JTQLQIEISA-N	292.310	2.921	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1nccs1	12380985	IKDUMQYUMOMIPB-SSDOTTSWSA-N	284.287	2.827	0	50	CFAA	
CCCc1cc(C(=O)OC)c(NC(=O)[C@H]2CCCO2)s1	13326834	DHTWQNGFWUMIHD-LLVKDONJSA-N	297.376	2.605	0	50	CFAA	
CCCc1ccc([C@@H](C)NC(=O)[C@@H]2CCCO2)cc1	13329061	RJJVDGNFNIOLSZ-DOMZBBRYSA-N	261.365	2.995	0	50	CFAA	
CCCSc1nc2ccccc2n1CC(=O)O	169332649	MDNUAWLMWHDNGD-UHFFFAOYSA-N	250.323	2.623	0	50	CFAA	
CCn1ncc(-n2ccnc2-c2cccc3ccnn23)c1C	1857721739	DDNJOCZWLSFMQX-UHFFFAOYSA-N	292.346	2.712	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1	238852499	GHOCRGGRRGZNJN-MJBXVCDLSA-N	273.332	2.545	0	50	CFAA	in-vitro
O=C(C[C@@H]1C=CCC1)N[C@@H](C(=O)O)c1ccc(Cl)cc1	263139865	JFGQQCDWDGSXCF-QMTHXVAHSA-N	293.750	2.938	0	50	CFAA	
O=C(O)[C@H]1CC[C@@H](C(=O)N2CC=C(c3ccccc3)CC2)C1	389138838	OYAQNANWVGTJTA-CVEARBPZSA-N	299.370	2.803	0	50	CFAA	
C=CC(=O)Nc1ncc(Cl)cc1Br	1772718322	MNOLOCUAEUIVQN-UHFFFAOYSA-N	261.506	2.622	0	50	CFAA	
Cc1cccn2cc(C(=O)N3CCO[C@@H]4CCC[C@@H]43)cc12	928996572	WJHGDGNUHMVCMV-GOEBONIOSA-N	284.359	2.641	0	50	CFAA	
CC(C)C[C@@H](N)C(=O)N(C)Cc1csc(C(C)C)n1	71748034	NXUOWWNUKRPZPZ-GFCCVEGCSA-N	283.441	2.598	0	50	CFAA	
C[C@@H](Nc1cnn(CCF)c1)c1cn2c(n1)CCCC2	926753820	KHECEARISQKYFM-LLVKDONJSA-N	277.347	2.559	0	50	CFAA	
CCc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1	129411	WROOCEJCXHMKCY-UHFFFAOYSA-N	280.327	2.915	0	50	CFAA	
O=C(O)c1ccc(NC(=S)NCc2ccccc2)cc1	276747	UEAKQZPSSALVKW-UHFFFAOYSA-N	286.356	2.871	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1	300558	GRHJWSCCVQIJAK-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
Cc1cccnc1NC(=S)NC(=O)c1ccccc1F	309193	RONFRGNXBCSOGP-UHFFFAOYSA-N	289.335	2.656	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1	315258	CDPXZYGHQMCKPO-UHFFFAOYSA-N	284.384	2.800	0	50	CFAA	
Cc1ccnc(NC(=S)NC(=O)c2ccccc2)c1	452223	FAVLXFLEPNTKTE-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccsc1	2385906	NMIXJPLQPAOBBV-SNVBAGLBSA-N	285.365	2.659	0	50	CFAA	
C[C@H](C(=O)O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1	2505674	RPHRJSPXJCPPIP-JQWIXIFHSA-N	279.336	2.973	0	50	CFAA	
Cc1cccc(-c2noc([C@H](C)NC(=O)C(C)C)n2)c1	4998320	NOMZCSSXLBXKFX-NSHDSACASA-N	273.336	2.878	0	50	CFAA	
COc1ccccc1CNCc1ccc(C(=O)O)cc1	6702338	UOWPKFCKRQFZTH-UHFFFAOYSA-N	271.316	2.683	0	50	CFAA	
CCc1ccccc1NC(=O)NCCN1CCCCC1	6742379	GWSIFTGMQFXMOP-UHFFFAOYSA-N	275.396	2.856	0	50	CFAA	
Clc1ccc(SCCN2CCOCC2)cc1	20117851	UTEPPIIRPLOZGV-UHFFFAOYSA-N	257.786	2.764	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	101327673	NBBDOVAPLLURJD-NZBPQXDJSA-N	269.344	2.785	0	50	CFAA	
CCc1nc(-c2cc(C)cc3c2O[C@H](CN)C3)ncc1C	67946548	VMUVIVCCNHFOEB-ZDUSSCGKSA-N	283.375	2.585	0	50	CFAA	
OC[C@H](C[C@@H](O)c1ccccc1)Nc1ccccc1	22017392	BXDZWKOPJHTGKB-JKSUJKDBSA-N	257.333	2.583	0	50	CFAA	
CCc1cccc(NC(=O)N2CCC[C@]3(CCNC3)C2)c1	67854832	IOOXOIXYXWOZAP-QGZVFWFLSA-N	287.407	2.856	0	50	CFAA	
CC[C@@H](C)Oc1cccc(OCCN2CCOCC2)c1	20653266	PZJGIZYAQQNUFB-CQSZACIVSA-N	279.380	2.575	0	50	CFAA	
CCOC(=O)c1cnc2c(F)cc(Cl)cc2c1O	3118799	FKWWQXHJVQYKOM-UHFFFAOYSA-N	269.659	2.910	0	50	CFAA	
O=C(CN1CCCC1)N1CCCC[C@@H]1c1ccc(F)cc1	77298896	MCQVQGKCCQIVAO-MRXNPFEDSA-N	290.382	2.975	0	50	CFAA	
C[C@H](NCCSc1ccccc1)[C@H]1CCOC1	128560793	ZVXRJTBOIOVCGY-STQMWFEESA-N	251.395	2.793	0	50	CFAA	
CC(=O)c1ccc(N[C@@H](C)c2nncn2C(C)C)nc1	32587306	ITIGBZYBTKKBCQ-JTQLQIEISA-N	273.340	2.630	0	50	CFAA	
CSCCC(=O)N1CCC(Oc2cccc(F)c2)CC1	77425322	ZRESDCUYHTZFIZ-UHFFFAOYSA-N	297.395	2.949	0	50	CFAA	
C[C@@H](CCCc1cccnc1)N[C@H](C)Cn1cccn1	453142037	DNOTTYARBDZSSF-LSDHHAIUSA-N	272.396	2.668	0	50	CFAA	
Nc1cc(Br)cc(I)c1	38540931	SCXCUTCIFLAPMW-UHFFFAOYSA-N	297.921	2.636	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccc(Oc2ccccc2)o1	219807937	PDOBZEQQIQWXCT-NFAWXSAZSA-N	299.326	2.979	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N3CC[C@H]4CNC[C@H]43)c(C)c2c1	91915390	SSPBHVZBVCDSBU-DZGCQCFKSA-N	297.402	2.527	0	50	CFAA	
O=C(CCc1ccsc1)N1CC[C@H](O)C12CCCC2	294258014	RXPCWWFEZAKFQX-ZDUSSCGKSA-N	279.405	2.587	0	50	CFAA	
NC(=O)c1cc(CCOc2ccc(F)cc2)ccc1F	91713658	AANNGUJJBNSUTG-UHFFFAOYSA-N	277.270	2.685	0	50	CFAA	
C[C@@H]1CC(CCN2CCC[C@@H]2C(=O)O)C[C@@H](C)C1	237481670	WLTMLKTWOUDLGH-SGMGOOAPSA-N	253.386	2.998	0	50	CFAA	
CCCCn1nc(-c2c[nH]c3ccccc23)nc1CNC	96152698	WYAZHWPRJVZCSN-UHFFFAOYSA-N	283.379	2.946	0	50	CFAA	
Cc1cc(N[C@H](CC(C)C)c2cccnc2)nc(N)n1	91625145	ICPJHYKUAVDGMG-CYBMUJFWSA-N	271.368	2.962	0	50	CFAA	
Cc1ccnc(NCCCNC(=O)c2cccs2)c1	268375421	ZPMPKJQZWNUORK-UHFFFAOYSA-N	275.377	2.684	0	50	CFAA	
O=c1ccc(Cl)nn1CCOc1ccccc1Cl	526056083	QRVUUPMHALXMKL-UHFFFAOYSA-N	285.130	2.629	0	50	CFAA	
O=C(N[C@@H]1[C@H]2CCO[C@H]2C12CCC2)C1(c2ccccc2)CC1	245736831	BLHMFTJVHPJEFJ-BZUAXINKSA-N	297.398	2.792	0	50	CFAA	
CCN(Cc1ccc(C)o1)Cc1nnc(C)s1	299767980	DHXPNHVYBJINBZ-UHFFFAOYSA-N	251.355	2.770	0	50	CFAA	
Cc1cnccc1C[C@@H]1CC(=O)N(c2ccccc2)C1	299775540	JYFALKXQEAUBEL-CQSZACIVSA-N	266.344	2.986	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1c1ccc(O[C@H]2CCCCO2)cc1	498050815	FLOLSBFFDXNKJL-RDBSUJKOSA-N	262.305	2.780	0	50	CFAA	
CO[C@@H]1CCN(C2CCN(c3cccc(C)c3C)CC2)C1	670452750	WJQFHMKUOHLAKP-QGZVFWFLSA-N	288.435	2.993	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2cccc(C(=O)O)c2C1	66055072	TWSXZRDGGYYYOB-UHFFFAOYSA-N	263.293	2.636	0	50	CFAA	in-vitro
CC1(C)CN(C(=O)CCc2ncc[nH]2)[C@H]1c1ccccc1	952887934	GSZPPCXTGGRNKK-INIZCTEOSA-N	283.375	2.952	0	50	CFAA	
CSC[C@H]1CCN([C@H](C(=O)O)c2ccccc2F)C1	1875266851	IMKBFNCHAIMRDA-GWCFXTLKSA-N	283.368	2.636	0	50	CFAA	
Cc1csc(C(=O)N2CCC[C@@H]2c2nc(C)c(C)[nH]2)n1	1875282652	NHQMLLRUKNRWDQ-LLVKDONJSA-N	290.392	2.769	0	50	CFAA	
COCc1c(Cl)cccc1NC(=O)[C@@H]1CCCN[C@@H]1C	885748289	PGJUFYLEUXORLY-GHMZBOCLSA-N	296.798	2.813	0	50	CFAA	
CC(C)c1cncc(NC(=O)[C@@H]2CCc3ncncc3C2)c1	888237263	YPHUTRXYOQGYDK-GFCCVEGCSA-N	296.374	2.739	0	50	CFAA	
Cn1c(CNC(=O)C(C)(C)C)nc2cc(Cl)ccc21	275415318	PPSVYAQGYVOZCR-UHFFFAOYSA-N	279.771	2.889	0	50	CFAA	
COc1nc(C)cc(N2CC(C)(C)[C@@H]2c2ccncc2)n1	581184192	JIFKPTUYYJKHJN-AWEZNQCLSA-N	284.363	2.776	0	50	CFAA	
Cc1n[nH]c(NC(=O)Nc2ccc(Cl)nc2)c1C	170616994	FCEVMMUPOFMNBO-UHFFFAOYSA-N	265.704	2.719	0	50	CFAA	
CCc1ccc(COn2nnc3ccccc32)cc1	170630000	HIHOEWSNQTXQLA-UHFFFAOYSA-N	253.305	2.623	0	50	CFAA	
CCC[C@H](Nc1ncccn1)[C@@H](O)c1ccccc1	280572644	VOZZGAOYXPHWAY-KBPBESRZSA-N	257.337	2.791	0	50	CFAA	
CCOC(=O)[C@@H]1CN(Cc2ccccc2)CCC1(F)F	91692690	QOHOSDXPUXGUNY-ZDUSSCGKSA-N	283.318	2.707	0	50	CFAA	in-vitro
O=C(c1cc(C2CC2)on1)N1CCCC[C@H]1c1cn[nH]c1	172121363	PQGUISJGZNODDC-ZDUSSCGKSA-N	286.335	2.643	0	50	CFAA	
c1cc(C2(NCCO[C@H]3CCCCO3)CCC2)ccn1	585116268	OEPIBJFWXNLZDA-HNNXBMFYSA-N	276.380	2.594	0	50	CFAA	
Cc1nsc(C)c1CN[C@@H](C)[C@H]1CCCOC1	408524645	XAKAWUPGSHJYBL-CABZTGNLSA-N	254.399	2.665	0	50	CFAA	
CCN(Cc1ccccn1)[C@@H]1CCc2ccccc2NC1=O	192068891	XUZPABWQQYWUEL-QGZVFWFLSA-N	295.386	2.857	0	50	CFAA	
C[C@@H](NC(=O)c1cnsc1)c1nc2ccccc2[nH]1	687185890	JHCCALRSLQTSAC-MRVPVSSYSA-N	272.333	2.510	0	50	CFAA	
CC[C@@H]1CCCC[C@H]1NC(=O)NCCC1CCNCC1	652132433	JYCGAXKFTHQNDW-HUUCEWRRSA-N	281.444	2.644	0	50	CFAA	
c1ccc(C[C@H]2Cc3nnc(C4CCC4)n3C2)cc1	1800413802	ITRYAESNKQGIRB-ZDUSSCGKSA-N	253.349	2.961	0	50	CFAA	
Cc1nc(NCc2ccccc2OC(C)C)n(C)n1	162481077	RGPMRRQIGZWXSF-UHFFFAOYSA-N	260.341	2.523	0	50	CFAA	
Cc1c(F)ccc(-c2ccc3nc(CO)[nH]c3c2)c1O	1772702448	WBEMXUJLAUZLBM-UHFFFAOYSA-N	272.279	2.875	0	50	CFAA	
Cc1ccc(CCC(=O)Nc2nnc(C)s2)cc1	11990514	QWODDMUOWUVHGX-UHFFFAOYSA-N	261.350	2.726	0	50	CFAA	
COc1ccccc1OCCOCCN1CCCCC1	16666905	BFGDVIJNOXNIGI-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
O=C1C[C@H](NCCC2=CCCCC2)C(=O)N1c1ccccc1	19731816	BLKGDUZXYWIPNK-INIZCTEOSA-N	298.386	2.799	0	50	CFAA	
O=C(COCC(F)(F)F)NC1(c2cccc(F)c2)CC1	156501240	ICGOLHHHEICFMB-UHFFFAOYSA-N	291.244	2.510	0	50	CFAA	
CCCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O	123021	MEUWMNSHUPKAJD-UHFFFAOYSA-N	290.315	2.606	0	50	CFAA	biogenic
COc1ccc2c(=O)c(-c3ccccn3)coc2c1	178237	IRNJRGBZBUHTKW-UHFFFAOYSA-N	253.257	2.864	0	50	CFAA	biogenic
Cc1c([C@@H](C)NC(=O)N(C)CC(=O)O)oc2ccccc12	573001586	NIZUIEODNPEJMN-SNVBAGLBSA-N	290.319	2.528	0	50	CFAA	
COc1cccc(C(=O)N2CCC([C@H]3CCOC3)CC2)c1	363754673	OFOGLNUNFUIHFR-HNNXBMFYSA-N	289.375	2.584	0	50	CFAA	
CC(C)N(Cc1ccc(C(=O)O)cc1)CC(F)F	263349791	PANBTKYDZFSJPD-UHFFFAOYSA-N	257.280	2.860	0	50	CFAA	
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	263499388	KKTZOWRLEUOUHD-HTOAHKCRSA-N	279.380	2.524	0	50	CFAA	
O=C(O)c1ccccc1C(=O)NCC1=CCCCC1	379589253	QQNVHNXROSWNIC-UHFFFAOYSA-N	259.305	2.615	0	50	CFAA	
COc1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1	39182	SXOBBYMRVAPLDB-LBPRGKRZSA-N	297.310	2.898	0	50	CFAA	
COc1ccc2c(c1)N(Cc1cn(C)nc1C)C[C@H](C)O2	131305119	WFQQYYZWSGXGAS-NSHDSACASA-N	287.363	2.525	0	50	CFAA	
Nc1ccc(I)cc1Cl	164206	MYDAOWXYGPEPJT-UHFFFAOYSA-N	253.470	2.527	0	50	CFAA	in-vitro
Cn1c(=O)n(CCOc2ccc(F)cc2)c2ccccc21	233347	WLTOKABBFURILW-UHFFFAOYSA-N	286.306	2.558	0	50	CFAA	
Cc1ccnc(NC(=S)NC(=O)c2cccs2)c1	331179	MEJUVKDBEDNEBI-UHFFFAOYSA-N	277.374	2.578	0	50	CFAA	
COc1ccc2nc(Nc3nccc(C)n3)nc(C)c2c1	540680	WHVBYTODWOUHQB-UHFFFAOYSA-N	281.319	2.789	0	50	CFAA	
CCCN1CCC(NCCc2cccc(F)c2)CC1	757691	YODGLLGBMCAJGA-UHFFFAOYSA-N	264.388	2.832	0	50	CFAA	
NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl	1232016	FZHRCPIWMOTPKX-UHFFFAOYSA-N	259.907	2.794	0	50	CFAA	
COc1cc2c(cc1-c1ccc3ncnc(O)c3c1)OCO2	2356144414	WPQVMUPBXMIHNS-UHFFFAOYSA-N	296.282	2.740	0	50	CFAA	
CC[C@@H](Nc1nc(C)c(C)c(C)n1)c1ccnn1C	2356165087	SQDPJPGGAJWFHE-GFCCVEGCSA-N	259.357	2.699	0	50	CFAA	
O=C(NCCC1CCCCC1)C(=O)Nc1ccccc1	2851091	POOFMJSVKOCCGT-UHFFFAOYSA-N	274.364	2.712	0	50	CFAA	
COc1ccc(OCC(=O)NCCSC(C)(C)C)cc1	2984417	NVSCFJJTEMYXKQ-UHFFFAOYSA-N	297.420	2.722	0	50	CFAA	
COC(=O)C(NC(=O)c1ccc(C)cc1)=C(Cl)Cl	3124903	FQDVCVQZPSZEQK-UHFFFAOYSA-N	288.130	2.545	0	50	CFAA	
Cc1cccc(-c2noc(CNC(=O)c3ccco3)n2)c1	4502231	AAQQXEMJEJLWOK-UHFFFAOYSA-N	283.287	2.568	0	50	CFAA	
COc1ccc(CC(=O)NCCCc2ccccc2)cc1	4673264	DECPJNDMIULPJX-UHFFFAOYSA-N	283.371	2.987	0	50	CFAA	
O=Cc1ccc(OCc2ccccc2)c(C(=O)O)c1	4739260	FTTVXHXKTPOQDV-UHFFFAOYSA-N	256.257	2.776	0	50	CFAA	
CSc1ccc(OCC(=O)NCc2ccco2)cc1	4842774	KGQIPMUIPPXARC-UHFFFAOYSA-N	277.345	2.697	0	50	CFAA	
CCCCOc1ccc(S(=O)(=O)n2cccn2)cc1C	8714676	JNXGHGVIGLRQLP-UHFFFAOYSA-N	294.376	2.607	0	50	CFAA	
CC(C)=CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1	108273800	OVJHNMGTJVVPJH-SFHVURJKSA-N	288.435	2.521	0	50	CFAA	
Cc1cc(C(=O)N2CCN3CCC[C@H]3C2)ccc1Cl	177741760	VUULXVYUDRWFAC-ZDUSSCGKSA-N	278.783	2.569	0	50	CFAA	
C[C@H](c1ccccn1)N(C)Cc1ccc2nonc2c1	65509110	LXORQAOOIVKMME-LLVKDONJSA-N	268.320	2.811	0	50	CFAA	
C[C@H](Oc1nn(C)c2ccccc12)C(=O)Nc1ccccc1	409418110	TTWNSVNKWDERSL-LBPRGKRZSA-N	295.342	2.979	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)[C@H](C)n1cc(Cl)cn1	65420608	YLOMWWWQVLYPSE-NSHDSACASA-N	292.770	2.541	0	50	CFAA	
CCNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1	530917	OBMHBKARSUYTAO-UHFFFAOYSA-N	296.787	2.515	0	50	CFAA	
CO[C@H](C(=O)N1CCC(c2ccccc2)CC1)C1CC1	373838522	YVBUCRADDLIOFY-INIZCTEOSA-N	273.376	2.818	0	50	CFAA	
CC(=O)NCCn1ccnc1[C@@H](C)CCC=C(C)C	71681821	NGRIXLBYTJZIOT-ZDUSSCGKSA-N	263.385	2.869	0	50	CFAA	
COc1cccc2c(N3CC[C@H](CN(C)C)C3)nccc12	450435920	PRVRCDJPBYALSU-CYBMUJFWSA-N	285.391	2.631	0	50	CFAA	
CCc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1	71376318	ITEZTUJGLINVSB-UHFFFAOYSA-N	282.343	2.529	0	50	CFAA	
NC1CC(c2cc(N3CCCCCCCC3)ncn2)C1	222988827	DUMSQKYCFMCFFR-UHFFFAOYSA-N	274.412	2.842	0	50	CFAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)CC2CCOCC2)c1	263347824	UQAUZONLKLGRKK-LLVKDONJSA-N	291.347	2.630	0	50	CFAA	
O=C(O)[C@@H]1Nc2ccccc2N=C1c1ccccc1	40354835	LJTFKOZBLSDENF-CQSZACIVSA-N	252.273	2.686	0	50	CFAA	
CC(C)CCn1cc(-c2cc(CO)ncc2F)cn1	426674390	VUQZLUCNTMPFNE-UHFFFAOYSA-N	263.316	2.623	0	50	CFAA	
CNC[C@H]1CCN(C(=O)/C=C/c2ccc(C)c(Cl)c2)C1	178978340	QWLJLWBWWPQYMB-VBROQKIQSA-N	292.810	2.730	0	50	CFAA	
Fc1cccc(CN2CCCO[C@H](CN3CCCC3)C2)c1	97436871	ZPKOECRBEPFZMY-QGZVFWFLSA-N	292.398	2.512	0	50	CFAA	
Cc1ccc2nc(CNCCCn3ccnc3)cc(O)c2c1	92001807	WZQGYSWXCRURTP-UHFFFAOYSA-N	296.374	2.625	0	50	CFAA	
CCCn1nccc1-c1ccc(CN2CCCC2)cn1	426359612	JVSOUCKKNMXEEZ-UHFFFAOYSA-N	270.380	2.951	0	50	CFAA	
Fc1ccnc(C(F)(F)F)c1I	238573286	NEEOOTWDZPMLOB-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccccc1CCN)C2	95377133	IYOQKQSMKGYODW-AWEZNQCLSA-N	297.398	2.990	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@@H](C)OC(C)C)CC2)c1	97346736	FGPAHSXEVSQHKG-CQSZACIVSA-N	275.392	3.000	0	50	CFAA	
CNC(=O)c1cccnc1-c1cc2ccccc2nc1OC	97797255	IWIJTWDPCWZKOG-UHFFFAOYSA-N	293.326	2.665	0	50	CFAA	
C[C@H](O)c1nc(C2CCOCC2)nn1CC1CCCCC1	97076615	WFRIMFPNWBPMHU-LBPRGKRZSA-N	293.411	2.806	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)c2cnc(C)c(C)c2)c1	97654097	FLSGZWVMOYIYBX-UHFFFAOYSA-N	283.375	2.982	0	50	CFAA	
COc1cc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C)cc1C	244734350	NDYMOTGQDAHZLB-RDJZCZTQSA-N	288.435	2.981	0	50	CFAA	
Cc1c(Cl)cccc1CNC(=O)N1C[C@H](C)O[C@H](C)C1	534593323	NBYTVXAGSGBILW-PHIMTYICSA-N	296.798	2.967	0	50	CFAA	
Cc1nnc(CN(C)[C@@H](C)Cc2ncccc2C)s1	299780328	JKZDBHVLDGZQMT-NSHDSACASA-N	276.409	2.613	0	50	CFAA	
CC[C@H](C)Cc1nc(-c2cncn2C)n(-c2cccnc2)n1	822619979	DADDGXZRWUAJQX-LBPRGKRZSA-N	296.378	2.651	0	50	CFAA	
c1ccc2ncc(OC[C@H]3C[N@@]3C3CCC3)cc2c1	1875380061	DBJVIDRBSJBNKE-KDOFPFPSSA-N	254.333	2.850	0	50	CFAA	
O=C(Nc1ccc2c(c1)ncn2CC(F)(F)F)C1CC1	1875325694	SVAQMCRVTQEWNJ-UHFFFAOYSA-N	283.253	2.947	0	50	CFAA	
CC[C@H](C)[C@@H]1NC(=O)N(c2ccc(OC(F)F)cc2)C1=O	272359648	YNYHTLVNJRZICU-KWQFWETISA-N	298.289	2.759	0	50	CFAA	
O=C(N[C@H]1COc2ccc(F)cc21)c1n[nH]c2ccccc12	170596805	BPBPBPXAFANYAY-ZDUSSCGKSA-N	297.289	2.566	0	50	CFAA	
C[C@@H]1CN(C/C=C/c2ccccc2)C[C@@]2(CCOC2)O1	280154335	DWSRFXOTNHZXJG-XNHCWWPPSA-N	273.376	2.580	0	50	CFAA	
CC[C@@H](COC)NC(=O)N[C@H]1C[C@H](c2ccccc2)C1	281123618	XBJLYQPAKOQFKU-KKUMJFAQSA-N	276.380	2.657	0	50	CFAA	
C[C@H](NC(=O)c1cnsc1)c1nc2ccccc2[nH]1	687185891	JHCCALRSLQTSAC-QMMMGPOBSA-N	272.333	2.510	0	50	CFAA	
C[C@H](O)C[C@H]1CCCN1c1ncccc1Br	225542174	BAZSYVONXLOCEC-VHSXEESVSA-N	285.185	2.584	0	50	CFAA	
CCN1CCN(c2cccc(N[C@@H]3CCSC3)c2)CC1	190968397	CTVNXKQQYKLOET-OAHLLOKOSA-N	291.464	2.746	0	50	CFAA	
Cc1occc1CN(C)S(=O)(=O)CCc1cccs1	195356515	ZQFYWGLYSCEGIN-UHFFFAOYSA-N	299.417	2.654	0	50	CFAA	
Cn1nnc2cc(NC(=O)C3(C(F)F)CCCC3)ccc21	585089694	LMVYLBCONLYGPW-UHFFFAOYSA-N	294.305	2.732	0	50	CFAA	
CCCCCOCC(=O)NCc1c(C2CCC2)cnn1C	585113804	QTTNUSCMHVUUDX-UHFFFAOYSA-N	293.411	2.511	0	50	CFAA	
O=C1CCN(C(=O)c2ccoc2C2CC2)[C@@H](C2CC2)C1	585125615	YSOHWNUIHLIXPP-CQSZACIVSA-N	273.332	2.741	0	50	CFAA	
CCCn1nccc1-c1csc(O[C@H]2CCOC2)n1	1875268821	IHDFOYJNGAEWIO-JTQLQIEISA-N	279.365	2.584	0	50	CFAA	
CCCOc1ccc(/C=C2\SC(=N)NC2=O)cc1OC	4037574	QMZDYJVQAIQAQT-WQLSENKSSA-N	292.360	2.623	0	50	CFAA	
COc1cc(/C=C2/SC(=S)N=C2O)ccc1O	1250026	OWXPWWRBBBGOLO-WEVVVXLNSA-N	267.331	2.730	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1)c1ccc2c(c1)OCO2	12383734	VOWISYGBXUYISB-GFCCVEGCSA-N	283.327	2.835	0	50	CFAA	
CCCCC(=O)N(C)c1c(F)cccc1C(=O)O	16622132	UZTPQVSEFBWYOH-UHFFFAOYSA-N	253.273	2.677	0	50	CFAA	
Cc1ccc(CC(=O)NCc2ccncc2)cc1C	16650381	IKYDLWJPEUUZIY-UHFFFAOYSA-N	254.333	2.557	0	50	CFAA	
CC(=O)c1ccc(OCC(C)C)c(CN2CCOCC2)c1	19535115	QVWDEKUDICNPAF-UHFFFAOYSA-N	291.391	2.756	0	50	CFAA	
Cc1nnnn1-c1ccc2noc(-c3ccccc3)c2c1	19814124	MWXSRVCRXFERED-UHFFFAOYSA-N	277.287	2.779	0	50	CFAA	
CN1CCO[C@@H](Cn2ccnc2-c2cc3ccccc3o2)C1	1857676742	WXSDLDAVUVUIRJ-CQSZACIVSA-N	297.358	2.627	0	50	CFAA	
O=C(NCc1ncc[nH]1)c1c(Cl)ccc2ncccc12	1857683236	SRKBZGYHJSJZLG-UHFFFAOYSA-N	286.722	2.541	0	50	CFAA	
COc1ccc(F)c(OC[C@@H]2CC3CCN2CC3)c1F	1857693045	FYFTWGDRIBYMGV-NSHDSACASA-N	283.318	2.837	0	50	CFAA	
Sc1nnc(-c2cccnc2)n1Cc1ccccc1	208065	PXHPPVLWNLIWNR-UHFFFAOYSA-N	268.345	2.677	0	50	CFAA	in-vitro
COCCCn1ccc(NC(=O)N[C@H]2CC[C@H](C)CC2)n1	252477700	UHSYPUJATHBFEE-JOCQHMNTSA-N	294.399	2.620	0	50	CFAA	
COCCCCN(C)C(=O)c1cc2c(C)cccn2c1	822957769	IUCZVKDNDHOYFJ-UHFFFAOYSA-N	274.364	2.746	0	50	CFAA	
CCC[C@H](CNc1nccc(C(C)C)n1)N(C)C	95372702	XBEDDEWUMZRZPZ-GFCCVEGCSA-N	250.390	2.742	0	50	CFAA	
CCN1C(=O)O[C@](C)(CCc2ccccc2)[C@@]1(C)O	117326	SBWBIAMQMZZGPM-HUUCEWRRSA-N	263.337	2.559	0	50	CFAA	
O=C(NCC[C@@H]1C[C@H]1C1CC1)c1cccc2cncn12	2325801133	XJRBDDJTLDGKAI-OCCSQVGLSA-N	269.348	2.500	0	50	CFAA	
Cc1cc2c(c(-c3c[nH]c4ncccc34)c1)CCNC2=O	2325861525	SNAXAJWMWCHSCL-UHFFFAOYSA-N	277.327	2.824	0	50	CFAA	
CC(C)N1CCC[C@@H]1C(=O)Nc1ncc(-c2ccccc2)[nH]1	935235146	ZAHLQXJVIVEUCE-OAHLLOKOSA-N	298.390	2.888	0	50	CFAA	
O=C(Cc1ccccc1)NC[C@H]1OCCc2ccccc21	82476	LRKILKISFARFOI-QGZVFWFLSA-N	281.355	2.659	0	50	CFAA	
COc1ccc(CC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1OC	265953	CTMVUXMEAZTFBM-CHWSQXEVSA-N	291.391	2.751	0	50	CFAA	
NC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)cs2)C1	279326	GOFJKAOHGHUVKU-LBPRGKRZSA-N	287.388	2.512	0	50	CFAA	
Cc1c(C(=O)c2ccc3c(c2)OCO3)ccc2c1OCO2	393107	ZCIVJSAOLQQRGC-UHFFFAOYSA-N	284.267	2.683	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1ccc(F)cc1	510889	PVYWYAITMBAHDT-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
COc1nccn2c(-c3cc(C)cc(F)c3)cnc12	2356141905	VKWIUUBNONFFID-UHFFFAOYSA-N	257.268	2.852	0	50	CFAA	
O=C(COc1ccc2c(c1)CCC2)NCc1cccs1	3494321	ROEKDNDAGHTXBJ-UHFFFAOYSA-N	287.384	2.932	0	50	CFAA	
Cc1ccc(-c2noc(CNC(=O)C(C)(C)C)n2)cc1	4502225	CRAAMTWIBGJZNF-UHFFFAOYSA-N	273.336	2.707	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CCS1	134337187	GHKPRYBRFZDPHM-JTQLQIEISA-N	260.362	2.745	0	50	CFAA	
Cc1noc(C)c1CC(=O)Nc1ccnn1C1CCCC1	69639669	ZZSWXRZOMBTMII-UHFFFAOYSA-N	288.351	2.784	0	50	CFAA	
Cc1n[nH]c(-c2ccc(CN3CCC(C)CC3)o2)n1	65421060	KHVSFFZKGQPOCJ-UHFFFAOYSA-N	260.341	2.605	0	50	CFAA	
C[C@H](Cc1ccsc1)Nc1ccc(-c2nccn2C)nn1	67908852	QSSSHVPZIJLNRN-LLVKDONJSA-N	299.403	2.982	0	50	CFAA	
COc1ccc(O)c([C@@H]2CC(=O)Nc3cc(O)c(C)cc32)c1	65488626	ZBVIXVPORQIDDS-LLVKDONJSA-N	299.326	2.889	0	50	CFAA	
O=C(N[C@@H]1CCOc2ccccc21)c1cc(Cl)c[nH]1	138769746	DPIXDPRGFSPKAI-LLVKDONJSA-N	276.723	2.922	0	50	CFAA	
CCOc1ccc(-c2c[nH]c(-c3ncc[nH]3)n2)cc1	65426697	QJUYCHIXYOUYLZ-UHFFFAOYSA-N	254.293	2.866	0	50	CFAA	
CCCc1nc(C)cc(N[C@@H](C)Cc2cnccn2)n1	65406616	PBMSSJNHQKFXCP-NSHDSACASA-N	271.368	2.571	0	50	CFAA	
CNCCOc1ccc(C)cc1-c1ccc2c(c1)OCO2	67770024	BAEIGDWAUGTPLZ-UHFFFAOYSA-N	285.343	2.989	0	50	CFAA	
Cc1cccc2[nH]c(-c3ccc(OCCO)cc3)nc12	67641983	OADOQOSFCRIQNH-UHFFFAOYSA-N	268.316	2.909	0	50	CFAA	
CSCC(C)(C)C(=O)N1CC[C@H]2CC[C@@H](C1)N2C(C)C	328586636	NWWGQMRBMLFKTC-KGLIPLIRSA-N	298.496	2.849	0	50	CFAA	
CCn1cc([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)cn1	65398108	ARFGPGYTZNHELY-ZDUSSCGKSA-N	299.378	2.689	0	50	CFAA	
Ic1ccc2cnccc2c1	36533414	LPUNAKZXZRFMCD-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	
CCn1ncc(Cl)c1C(=O)Nc1ccc(OC)cc1	999960	IIDJSLCTQMTHAZ-UHFFFAOYSA-N	279.727	2.817	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCCC1	1019102	JWLJOZAHCUBTBL-UHFFFAOYSA-N	275.274	2.501	0	50	CFAA	
COC(=O)CCC(=O)N(c1ccc(C)cc1)C(C)C	155506665	YKXHBMGUBFBRRB-UHFFFAOYSA-N	263.337	2.690	0	50	CFAA	
O=C(NCc1ccccc1)[C@@H]1CC(c2ccc(F)cc2)=NO1	5029869	NNEYIMQMZCTDGA-INIZCTEOSA-N	298.317	2.635	0	50	CFAA	
Cn1ccnc1-c1nccn1-c1ccc(-c2ccn[nH]2)cc1	71422325	TVJGMONPYSZSFA-UHFFFAOYSA-N	290.330	2.663	0	50	CFAA	
O=C(NC1CC1)N1CCC[C@@H](n2cnc3ccccc32)C1	365138220	ANEDGSOSWNCNMS-CYBMUJFWSA-N	284.363	2.545	0	50	CFAA	
Cc1ccccc1CN1CCC[C@@H]1C[C@H](O)c1cnn(C)c1	369225010	HXKCELBFGCDNSJ-MSOLQXFVSA-N	299.418	2.817	0	50	CFAA	
COCCN1C[C@H](Cc2ccccc2OC(C)C)CC1=O	219291495	DNRRQSWWYYBYFO-CQSZACIVSA-N	291.391	2.511	0	50	CFAA	
Cc1nn(-c2ccccc2)c(C)c1CNCc1cocn1	237856686	DOHVLOMJJXYPGE-UHFFFAOYSA-N	282.347	2.767	0	50	CFAA	
O=C(O)CCN1CCCCC[C@H]1C[C@@H](O)c1ccccc1	237988183	ZCJQCCZWXNHJLD-JKSUJKDBSA-N	291.391	2.829	0	50	CFAA	
CO[C@@H](C)C(=O)Nc1cccc(NCc2cscn2)c1	121610494	CAUXHAUDJWPPQG-JTQLQIEISA-N	291.376	2.729	0	50	CFAA	
CCN1CCC[C@@H](N2CCC[C@@H](CN3CCCCC3)C2)C1	32519409	GNIWFILOVKJHGZ-ZWKOTPCHSA-N	293.499	2.669	0	50	CFAA	
CCCCS(=O)(=O)N(C)[C@H](C)c1nc(C)sc1C	77385123	DYXPRKYLAOWMJN-SECBINFHSA-N	290.454	2.883	0	50	CFAA	
COc1nccnc1-c1ccc(-c2ccn[nH]2)cc1	32509006	RVZNPBHVXFHMFX-UHFFFAOYSA-N	252.277	2.542	0	50	CFAA	
CCN1CCC[C@H](c2nccn2-c2ccccc2CCO)C1	72172794	KNDGLSDVUQDVLI-INIZCTEOSA-N	299.418	2.606	0	50	CFAA	
Cn1cc(C(=O)N=c2[nH]c3ccccc3[nH]2)c2ccccc21	40267578	UVFRFBIHKFXNAB-UHFFFAOYSA-N	290.326	2.729	0	50	CFAA	
Cc1ccc(CN(C)c2ncnc3[nH]ccc23)cc1	339238306	VMYZEAFYNJDNJM-UHFFFAOYSA-N	252.321	2.903	0	50	CFAA	
O=C(C1CCC1)N1CCCN(c2ccc(F)cc2)CC1	77472595	PSVWTELHSCBSAW-UHFFFAOYSA-N	276.355	2.665	0	50	CFAA	
CC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)s1	42948739	BNJDVZIATXBLQN-UHFFFAOYSA-N	295.385	2.989	0	50	CFAA	
CCOc1cccc(C(=O)N[C@@H]2CCC[C@@H]2COC)c1	223879075	CRNFFYHZZPOUDM-UKRRQHHQSA-N	277.364	2.630	0	50	CFAA	
NC[C@H]1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)C1	178545574	YXBRNDKIYNEZFA-ORAHPGNNSA-N	299.201	2.814	0	50	CFAA	
CCOC(=O)[C@]1(N2CCCCC2)CCC[C@H](C)C1	96026497	VEMHIJAWDWPELQ-ZFWWWQNUSA-N	253.386	2.984	0	50	CFAA	
c1cc(-n2nc(C3CCOCC3)nc2CC2CCC2)ccn1	97805525	RTMDUDRGMTZKCL-UHFFFAOYSA-N	298.390	2.899	0	50	CFAA	
Cc1nc([C@H](C)n2cc(Cl)cn2)n(C(C)(C)C)n1	96139912	FBKSXTLEJVMRKE-QMMMGPOBSA-N	267.764	2.801	0	50	CFAA	
Cc1cc([C@H]2CCCCN2C(=O)Nc2cnns2)no1	95509876	ABNWNHRVAQEXQD-SNVBAGLBSA-N	293.352	2.594	0	50	CFAA	
CC(C)SCCNC(=O)[C@@H](c1ccc(F)cc1)N(C)C	95374085	OMIRMFJUYRAMSC-CQSZACIVSA-N	298.427	2.686	0	50	CFAA	
Cc1ccsc1C(=O)NCc1c(C)noc1C	148117963	DLMLOSYJKCAINH-UHFFFAOYSA-N	250.323	2.591	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)Nc1cc(C(C)(C)C)nn1C	97729577	GSXCUROGYUAUIV-LLVKDONJSA-N	276.384	2.900	0	50	CFAA	
COc1c(C)cnc(CN2C[C@@](C)(C3CC3)CC2=O)c1C	95498640	VRIHTWZCXMAQAA-KRWDZBQOSA-N	288.391	2.856	0	50	CFAA	
Cc1cn2cc(CNC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)nc2s1	252482373	DDZDCHBPZDVEJH-NTZNESFSSA-N	287.388	2.533	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(=NC3CCCC3)[nH]n2)s1	534576079	SRWZDCJQAYMWRY-UHFFFAOYSA-N	289.360	2.680	0	50	CFAA	
CCNC(=O)NCC1(N)CCC(C(C)(C)CC)CC1	725255050	PLYCFLDJGSBPNK-UHFFFAOYSA-N	269.433	2.629	0	50	CFAA	
CN(Cc1ccc2ncccc2c1)C(=O)C[C@@H]1CCOC1	584896401	VQLBEHHFWDIORH-AWEZNQCLSA-N	284.359	2.620	0	50	CFAA	
C[C@@H]1CN[C@H]([C@@H]2CC[C@@H](C(F)(F)F)NC2)[C@H](C)C1	757211138	JOHIBZFLEHXBNV-KNZXXDILSA-N	264.335	2.551	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CC(C3CC3)=NO1)CC2	1875293693	ZQUWSUFRCGYAEF-HOCLYGCPSA-N	284.359	2.653	0	50	CFAA	
Cc1nc(N[C@H](CO)C2CCCC2)cc(-c2ccccn2)n1	1875260485	ZJPAZBITNIBOCL-MRXNPFEDSA-N	298.390	2.810	0	50	CFAA	
c1csc(C[C@@H]2CCCN2c2ncnc3n[nH]cc23)c1	1875275950	TXRJCWWAAHMWSQ-JTQLQIEISA-N	285.376	2.626	0	50	CFAA	
Cc1nsc(NC[C@@H]2CCCC[C@H]2N2CCCC2)n1	952992117	ASKKBTGBHZRZIV-QWHCGFSZSA-N	280.441	2.913	0	50	CFAA	
CCc1c[nH]c2ncnc(N3CCC[C@H](c4cc[nH]n4)C3)c12	891920938	LMWOVZQLYSRKAE-LBPRGKRZSA-N	296.378	2.627	0	50	CFAA	
CCOC(=O)c1cnn(-c2ncc(Cl)cc2F)c1C	38537329	DMRULTFEXODORU-UHFFFAOYSA-N	283.690	2.545	0	50	CFAA	in-vitro
C/C=C(\C)C(=O)Nc1cc2c(cc1F)NC(=O)CC2	186186608	BSBRUHBBVAQPDL-FPYGCLRLSA-N	262.284	2.615	0	50	CFAA	
CCc1ccc(CCC(=O)N2CCC[C@@]2(CC)CO)cc1	275936786	WWHYUKBKAOJIEW-SFHVURJKSA-N	289.419	2.945	0	50	CFAA	
CCN(C)C(=O)[C@H](C)Nc1cc(C)nc2ccc(F)cc12	276900270	MFHQJHFESBLJOJ-NSHDSACASA-N	289.354	2.961	0	50	CFAA	
CC[C@H](COC)NC(=O)Nc1snc(C)c1Cl	170597328	MMTCSHGQIFRLKW-SSDOTTSWSA-N	277.777	2.651	0	50	CFAA	
CCC1=C(C(=O)NCCc2ccccc2F)CCCO1	170610906	SODFWQUUIXRTLO-UHFFFAOYSA-N	277.339	2.959	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)Nc1ccc2c(c1)CCCO2	171388261	QTCJHXKFVMNHRH-GFCCVEGCSA-N	290.363	2.560	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)[C@@H]1C[C@H]1c1ccc(Cl)cc1	172100269	OTXWIETWRHETPF-KHMAMNHCSA-N	291.778	2.880	0	50	CFAA	
Cc1cccc(C)c1NC(=O)N[C@H]1CCCC12OCCO2	583651613	PNWRQMZOGPRAQT-ZDUSSCGKSA-N	290.363	2.721	0	50	CFAA	
Cc1cccnc1CNc1nc(O)c2ccccc2n1	301196054	NMAFUKJYPBSANJ-UHFFFAOYSA-N	266.304	2.651	0	50	CFAA	
Cc1c[nH]nc1C(=O)N1CCC(CC(F)(F)F)CC1	585081155	FHVROPVROXZFBM-UHFFFAOYSA-N	275.274	2.523	0	50	CFAA	
CC(C)OCC(=O)N1CCCc2cc(F)c(F)c(F)c21	585124543	HKJLFBVMSTVYEC-UHFFFAOYSA-N	287.281	2.808	0	50	CFAA	
CC(=O)c1c(C)cc(C)c(Cn2nnc(C3CC3)n2)c1C	193607390	PLFSOBLHXJHUEE-UHFFFAOYSA-N	284.363	2.727	0	50	CFAA	
C[C@H](Cc1ncc[nH]1)OCc1cccc2c1OC(F)(F)O2	655499794	QHQDTCUDAQAZED-SECBINFHSA-N	296.273	2.879	0	50	CFAA	
Cc1cnc(-c2noc([C@@H](C)c3c(C)noc3C)n2)cn1	665024808	VOGWQTBSXSARRP-QMMMGPOBSA-N	285.307	2.592	0	50	CFAA	
CCc1nccn1C[C@@H](C)N1CCC(F)(F)CC1	1506417293	MEANWDCFJYBRRA-LLVKDONJSA-N	257.328	2.565	0	50	CFAA	
CC/C(C)=C/CCN1CCC[C@H](CCC(N)=O)C1	1529187323	RODAMYZNBJCJFQ-YGLIYXGISA-N	252.402	2.710	0	50	CFAA	
COCc1nc(C)cc(N(C)C2CC(OC(C)(C)C)C2)n1	420628612	PRSJHQROXIHQMK-UHFFFAOYSA-N	293.411	2.714	0	50	CFAA	
CCOc1ccccc1C(=O)N1CC[C@H](OC(F)F)C1	549597042	FMXPKUHXYYDHAZ-JTQLQIEISA-N	285.290	2.539	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)[C@@H](C)c2c(C)n[nH]c2C)C1	131141852	PLWQPVSGIWGKQM-GXFFZTMASA-N	263.385	2.779	0	50	CFAA	
COc1ccc(/C=C/C(=O)N2CCC[C@H](C)C2)cc1	475886	XNHZHWXEVBHXJA-RSPDNQDQSA-N	259.349	2.967	0	50	CFAA	
Fc1ccccc1CSc1nnc([C@@H]2CCCN2)o1	5500166	LOFWHLUNKRFUDM-NSHDSACASA-N	279.340	2.926	0	50	CFAA	
CC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccccc1	12379396	QHWZFPYFIMNRFJ-BRWVUGGUSA-N	273.376	2.901	0	50	CFAA	
O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)Nc1cccc(F)c1	13324022	UGXVOLFSVKRLSU-TWZWYRAHSA-N	291.322	2.901	0	50	CFAA	
COc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1	13518661	SNDZMJZYSXMHKR-UHFFFAOYSA-N	292.404	2.883	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)/C=C/c1ccco1	1446678	NFIURIJVCVTHSO-CMDGGOBGSA-N	271.272	2.718	0	50	CFAA	
O=C(Cn1ncc2ccccc21)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857688614	SVTMNZOHHIGWLM-LZWOXQAQSA-N	297.402	2.979	0	50	CFAA	
Cc1ccc2ncnc(N(C)CCC[C@H]3CCCO3)c2n1	1857701300	OMXPKHQKKRHWHN-ZDUSSCGKSA-N	286.379	2.729	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CN1CCCC1)C2	101213780	QQBJUDBLFGXHQW-HWMZRRJGSA-N	281.440	2.675	0	50	CFAA	
COCCN(C(=O)Nc1cccnc1)[C@@H]1CCC[C@@H]1C	225438048	PSHPYWOJIACSOY-GXTWGEPZSA-N	277.368	2.751	0	50	CFAA	
CC(C)(C)N(Cc1ccc(F)cc1)C(=O)C1=COCCO1	123736367	MMMKTHGLGVBVBQ-UHFFFAOYSA-N	293.338	2.841	0	50	CFAA	
C[C@]1(C(=O)O)CCN(C(=O)CCc2ccc(Cl)cc2)C1	237776916	FEGIAOOQDTXYPZ-HNNXBMFYSA-N	295.766	2.596	0	50	CFAA	
CCCc1nnc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)s1	230126601	CRYQUYAUJGAQQB-AXFHLTTASA-N	267.398	2.860	0	50	CFAA	
C[C@@H]1[C@H](CO)CCN1C(=O)c1csc2ccccc12	336539933	BCBOLFVYPFZKBD-MNOVXSKESA-N	275.373	2.744	0	50	CFAA	
Cc1cnsc1CN1CCc2c(cccc2C(=O)O)C1	2325789264	HMEKHMZVUPHQJZ-UHFFFAOYSA-N	288.372	2.708	0	50	CFAA	
CCc1cc(=NC(=O)c2cc(C(C)(C)C)[nH]c2C)[nH][nH]1	2325798211	WNWYKYYYOQITJZ-UHFFFAOYSA-N	274.368	2.580	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)NN1CCCCC1	285220	WTJCUSYKPONRHC-UHFFFAOYSA-N	284.359	2.736	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1	380242	YCRTUGVHEGMMPB-LBPRGKRZSA-N	283.393	2.506	0	50	CFAA	
Cc1ccc(CNC(=O)COc2cccc(C)c2)cc1	2835776	ABEXBLNFQUXWQY-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
NC[C@@H](CC(=O)OCc1ccccc1)c1ccccc1	3110079	VUIARNKYBZPFBY-MRXNPFEDSA-N	269.344	2.862	0	50	CFAA	
O=C(O)C1CCN(Cc2cccc(Cl)c2)CC1	3747654	PUGKULNOZQXTSX-UHFFFAOYSA-N	253.729	2.637	0	50	CFAA	
C[C@@H](N[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccccc1	4615296	SLPYPYKUAHZCFK-CJNGLKHVSA-N	294.354	2.669	0	50	CFAA	
Cc1cc(OCCCNC[C@H](C)O)cc(C(C)C)c1	4833824	HZLFDIZQBPWQGL-AWEZNQCLSA-N	265.397	2.858	0	50	CFAA	
CCCN1CCC(NC(=O)Cc2ccc(C)cc2)CC1	6731735	HGKIKHYFBMNJEQ-UHFFFAOYSA-N	274.408	2.528	0	50	CFAA	
Cc1ccc(N[C@@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1	100784818	ZOBUJIZPZPVSGV-MRXNPFEDSA-N	294.354	2.735	0	50	CFAA	
Cc1ccccc1C(=O)NCCCN1CCCCC1	10276745	KSJXZJYRFLWKKC-UHFFFAOYSA-N	260.381	2.601	0	50	CFAA	
Cc1ccc(SCCN(C)Cc2c[nH]cn2)cc1	55036705	RBLVNRWPWPDWRD-UHFFFAOYSA-N	261.394	2.942	0	50	CFAA	
COc1ccc(OC)c([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c1	8553098	YDBPAMFTYNDWQO-HYVNUMGLSA-N	291.391	2.660	0	50	CFAA	biogenic
c1ccc(-c2noc([C@H]3COc4ccccc4C3)n2)nc1	20820208	AFZINALXBZJUQT-GFCCVEGCSA-N	279.299	2.850	0	50	CFAA	
CCCn1ccnc1CN(C)C1CCSCC1	215039430	BWAZQISKMDYICF-UHFFFAOYSA-N	253.415	2.621	0	50	CFAA	
CCc1ccccc1NC(=O)CN1CCC[C@@H](OC)CC1	363679952	WRLOLDACFCDKPD-OAHLLOKOSA-N	290.407	2.688	0	50	CFAA	
CCN(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21	367540059	HMGUWRXXTGKZAY-GVDBMIGSSA-N	286.419	2.733	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CCC[C@H]3CO)[nH]c12	72440130	GEPQQMHMNLTBOO-ZDUSSCGKSA-N	286.375	2.690	0	50	CFAA	
CN1CC[C@H](c2nc(CCCc3ccccc3)no2)C1	32500608	PNABFEJJPYBPHV-AWEZNQCLSA-N	271.364	2.664	0	50	CFAA	
O=C(c1cc2c(s1)CCOC2)N1CCC2(CCC2)C1	158089588	JOSHWUAQDNVKEU-UHFFFAOYSA-N	277.389	2.837	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](C(=O)Nc2ccsc2)CC1	262726024	SLHAKPGIYHFOBJ-KYZUINATSA-N	253.323	2.578	0	50	CFAA	
CC[C@H](C)Nc1ccc(-c2nc(CCOC)no2)cn1	72480074	AYONIVZPFAHIHK-JTQLQIEISA-N	276.340	2.531	0	50	CFAA	
CC1=CCN(Cc2cc3c(cc2C)OCCO3)CC1	215146544	PYVWRBXSNXYAFK-UHFFFAOYSA-N	259.349	2.918	0	50	CFAA	
O=C(O)c1ccc(C[C@@H]2CCN(Cc3ccccn3)C2)cc1	72431226	ONJDZMWQNVHKTC-HNNXBMFYSA-N	296.370	2.844	0	50	CFAA	
Cn1nncc1-c1csc(NC2CCCCC2)n1	285697671	ZYYBUYRPVDBDEY-UHFFFAOYSA-N	263.370	2.683	0	50	CFAA	
CC(C)CC(=O)N1CCN(C[C@@H]2CC=CCC2)CC1	49573703	YTOYGHVNAOOMKW-OAHLLOKOSA-N	264.413	2.533	0	50	CFAA	
C[C@@H](NC(=O)c1c(F)ccc2ccncc12)C1CC1	615703797	QDHVSXQPOSSHKZ-SECBINFHSA-N	258.296	2.902	0	50	CFAA	
COc1ccccc1OC1CN(C(=O)[C@@H]2CC=CCC2)C1	82121433	CHHZIVQEOQVAGX-CYBMUJFWSA-N	287.359	2.641	0	50	CFAA	
Cc1cnccc1-c1ccc(C(=O)N[C@H]2CC[C@@H](N)C2)cc1	426544367	IRNNJTZIENZAED-CVEARBPZSA-N	295.386	2.667	0	50	CFAA	
CCC[C@H]1CN(c2nnc(-c3ccccc3)s2)C[C@@H]1N	95372378	NFHZRFOCPDKHJJ-STQMWFEESA-N	288.420	2.769	0	50	CFAA	
CO[C@@H]1Cc2ccccc2N(C(=O)c2ncoc2C2CC2)C1	294760392	SAYMAACKYGKJJC-CYBMUJFWSA-N	298.342	2.770	0	50	CFAA	
CC1=CC[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2C1	96901714	OFLRPYULSKYNBY-KBPBESRZSA-N	255.317	2.841	0	50	CFAA	
O=C(CCc1nc([C@H]2CCOC2)no1)c1ccc(F)cc1	96164628	FZLRAACFPVITIK-NSHDSACASA-N	290.294	2.528	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CCc3nc(C(C)C)[nH]c3C2)no1	299742813	KPHZIBVPHWWFOJ-JTQLQIEISA-N	288.351	2.573	0	50	CFAA	
CCCc1ccc(CN2CCCC[C@H]2C(=O)O)o1	252502657	USLJHYRBKNUZCM-ZDUSSCGKSA-N	251.326	2.671	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H](C(C)C)N(C)C)n1C(F)F	534591434	MLBGVGCVGRVVPE-GFCCVEGCSA-N	287.354	2.508	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)C	464256	UHZFTBSEVYNGGS-ZETCQYMHSA-N	262.136	2.849	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)c1ccc(O)nc1C(C)C	1940195827	PAGDGOOGMRKOHG-UHFFFAOYSA-N	299.374	2.968	0	50	CFAA	
O=C(CCNc1ccccc1)N1Cc2ccccc2CO1	1875263359	UWZKTUGGDRMNNM-UHFFFAOYSA-N	282.343	2.963	0	50	CFAA	
CCC[C@H](O)CN(C=O)Cc1ccc(Cl)c(F)c1	1875325845	VJTKWKFDABVZBG-NSHDSACASA-N	273.735	2.599	0	50	CFAA	
CCc1nnc([C@H]2CCCN(C(=O)C3CC=CC3)[C@H]2C)o1	952852830	WEENYOCLMIVOSA-AAEUAGOBSA-N	289.379	2.693	0	50	CFAA	
COc1ccc(OC)c(-c2ccc(-c3nn[nH]n3)cc2)c1	952982264	GBJBVSHUMVNLBW-UHFFFAOYSA-N	282.303	2.551	0	50	CFAA	
O=C(C[C@@H]1CCCOC1)Nc1ccnn1C1CCCC1	793348174	UGJHSMFVOBVMIF-LBPRGKRZSA-N	277.368	2.753	0	50	CFAA	
Cc1ncsc1CN1CC[C@H](C)[C@@H](n2ccnc2)C1	247280092	YNSNXIOEDSJHRC-AAEUAGOBSA-N	276.409	2.731	0	50	CFAA	
Cc1cc(NC(=O)c2oc(C3CC3)nc2C)ccn1	274008211	QDKBTPIETYQDLZ-UHFFFAOYSA-N	257.293	2.816	0	50	CFAA	
COC(OC)c1cnc2cc([Si](C)(C)C)oc2c1	169794233	MWFIDQQTGAIZEU-UHFFFAOYSA-N	265.385	2.664	0	50	CFAA	in-vitro
C[C@H](NC(=O)Nc1ccc(F)cn1)c1cccc(O)c1	170084776	VKTMMRVKAWGLJB-VIFPVBQESA-N	275.283	2.809	0	50	CFAA	
C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H]1C[C@H]1C1CCCCC1	225715886	XPXJZLFBHVUQJU-FPMFFAJLSA-N	294.439	2.622	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)NC2CCC(OC(C)C)CC2)C1	190226576	PKWOMXSZLNZWTP-SHWKFHJASA-N	298.427	2.589	0	50	CFAA	
COC[C@H](NC(=O)c1cscn1)c1ccc(Cl)cc1	193515387	JRAIVZPROORCTP-NSHDSACASA-N	296.779	2.914	0	50	CFAA	
COc1ccc(F)cc1-c1cc(OC(C)C)nc(N)n1	1506427904	VERJRONBGGFIPU-UHFFFAOYSA-N	277.299	2.661	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2cccc(OC)c2C)c1C	1529152043	OANOIZAKKJBOCC-UHFFFAOYSA-N	287.363	2.860	0	50	CFAA	
Cc1ccc(F)cc1CNC(=O)C[C@@H]1CC1(F)F	1857682707	LYEZWBHMTGTVPL-SNVBAGLBSA-N	257.255	2.796	0	50	CFAA	
O=C(c1cnsc1)N1CCC[C@@H]1c1ccccn1	1857685797	UXGHNEKCOICMQQ-GFCCVEGCSA-N	259.334	2.515	0	50	CFAA	
CC[C@H](C(=O)O)N(C)C(=O)c1cccc(Cl)c1C	219542934	NCJIBCLEKCWJKM-LLVKDONJSA-N	269.728	2.584	0	50	CFAA	
CCn1ncc2ccc(N[C@@H](C)c3nn(C)cc3OC)cc21	1615001317	PMXYYOQSSLVNJU-NSHDSACASA-N	299.378	2.971	0	50	CFAA	
CC[C@H]1SCCn2c(-c3cc(C4CC4)[nH]n3)nnc21	1775983734	SKKUCRKSEIHLAR-LLVKDONJSA-N	275.381	2.744	0	50	CFAA	
CC[C@@H]1CCc2c(sc(N)c2C(=O)NC2CC2)C1	5984693	AXFSSFJVDOIFRQ-MRVPVSSYSA-N	264.394	2.737	0	50	CFAA	
CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCOCC1	13331972	KEQVTWTXBGUPEZ-AWEZNQCLSA-N	297.782	2.665	0	50	CFAA	
Cn1ccnc1CN1CCO[C@@H](CCCc2ccccc2)C1	15065497	GSDIPYZZRCFCBD-KRWDZBQOSA-N	299.418	2.644	0	50	CFAA	
CCc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1	19842370	FSYLIZDJMFTIOM-UHFFFAOYSA-N	295.430	2.962	0	50	CFAA	
CC(=O)OCC/C=C/CCCO[C@@H]1CCCCO1	206577143	SWLFTOXGOOFNNK-HSWBROFVSA-N	256.342	2.819	0	50	CFAA	
CCn1ccnc1-c1nccn1CC[C@@H]1CCCOC1	1857711202	NLVZXEXTOMFBRA-ZDUSSCGKSA-N	274.368	2.583	0	50	CFAA	
COc1ccc2c(C)cc(N3C[C@H]4C[C@H](O)C[C@H]4C3)nc2c1	1857688040	QOAKCGXGHXHBAX-WDNDVIMCSA-N	298.386	2.759	0	50	CFAA	
Cc1cccc(-c2cnc(N3CCC[C@@H](O)C3)nc2)c1F	629761349	YYVOHRRXPBFBAM-CYBMUJFWSA-N	287.338	2.552	0	50	CFAA	
Cc1oncc1CN1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1	334483693	YPXIJCWIIFKHQA-SWLSCSKDSA-N	294.301	2.569	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(c2nc3ccccc3[nH]2)CC1	262372703	KGKFGXKGHSUGCK-CQSZACIVSA-N	287.363	2.606	0	50	CFAA	
COC(=O)N1CCC[C@H](Cn2cnc3ccccc32)C1	797752731	LPWVFIZJLQEMFL-LBPRGKRZSA-N	273.336	2.515	0	50	CFAA	
CCO[C@H](c1noc(-c2nnc3ccccc3n2)n1)C(C)C	904122798	IZBHZOMABZSLMZ-LBPRGKRZSA-N	299.334	2.808	0	50	CFAA	
C1CCCN([C@@H]2CCCN(C[C@H]3CCCCO3)C2)CC1	229595939	RMDOAPZLYOTABJ-IAGOWNOFSA-N	280.456	2.896	0	50	CFAA	
Nc1cc(Cl)c(I)cc1F	306572832	PPAYGCSFLYULFH-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	
CCOc1ccc(-c2cc(OC)c(C)[nH]c2=N)cc1	2100477174	MKCLXDCEPVQMIX-UHFFFAOYSA-N	258.321	2.877	0	50	CFAA	
C[C@@H]1CN=C(NCc2ccc3ccccc3c2)N1C	2325771387	HYXXIMZTGCINRL-GFCCVEGCSA-N	253.349	2.619	0	50	CFAA	
Fc1ccc(CN2CCCC[C@H]2c2nn[nH]n2)cc1Cl	2325811685	SUJDSSRCUADCFV-LBPRGKRZSA-N	295.749	2.719	0	50	CFAA	
O=C1CN(c2ccccc2)C(=O)N1c1ccccc1	133662	CPNYVWWWWXIGMK-UHFFFAOYSA-N	252.273	2.660	0	50	CFAA	
O=C(O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1	161803	ZQBFVQMSDDVBSD-UHFFFAOYSA-N	256.183	2.589	0	50	CFAA	
COc1ccc(C(NC(C)=O)c2ccc(OC)cc2)cc1	337607	PDKJIVPNHTWESX-UHFFFAOYSA-N	285.343	2.929	0	50	CFAA	
Clc1nc(Cl)c2ncn([C@H]3CCCCO3)c2n1	1703688	ASNBMEFTEPQHDX-ZCFIWIBFSA-N	273.123	2.832	0	50	CFAA	
COc1cc(C=O)ccc1OC(=O)C1CCCCC1	2558347	YCEBTYIAJWTZQH-UHFFFAOYSA-N	262.305	2.993	0	50	CFAA	
O=C(CSc1ccc2ccccc2c1)N1CCOCC1	2846310	IOKBQCVIYBMSDO-UHFFFAOYSA-N	287.384	2.791	0	50	CFAA	
CCC(=O)NC(NC(=O)CC)C(C)(C)Cc1ccccc1	3185591	FHNDMFJPPUXYHH-UHFFFAOYSA-N	290.407	2.634	0	50	CFAA	
CCc1nnc(NC(=O)CCc2cccs2)s1	4540256	ZPEFKNUPJNKXLK-UHFFFAOYSA-N	267.379	2.733	0	50	CFAA	
O=C1C[C@H](c2nc3ccccc3[nH]2)CN1Cc1ccco1	7998317	YHLYABZTVZKGBK-NSHDSACASA-N	281.315	2.672	0	50	CFAA	
COC(=O)C[C@H](C)NC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1	248163849	NAOYBDKULNMVRZ-TVYUQYBPSA-N	295.766	2.511	0	50	CFAA	
Cc1cc(C(=O)N2CCCC[C@@H]2CN)ccc1Cl	135221376	PRNCSMPDMJCPTE-GFCCVEGCSA-N	266.772	2.602	0	50	CFAA	
O=C1Nc2ccccc2[C@@]12CCN[C@@H]2c1ccccc1	62001323	GSGZVMALTPALHZ-NVXWUHKLSA-N	264.328	2.611	0	50	CFAA	biogenic
O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2-c2ccccc2)C1	65408201	BDEHUGNCLUVHLE-OAHLLOKOSA-N	295.338	2.787	0	50	CFAA	
COC[C@H](C)C(=O)N1CCC[C@H]1Cc1ccc(F)cc1	349289161	ZJNOWYKPCYMEDA-WFASDCNBSA-N	279.355	2.642	0	50	CFAA	
c1ccc2c(c1)C[C@H](NCc1ccc3c(c1)OCCO3)CO2	20166101	ZNFMWPAATKRBGL-HNNXBMFYSA-N	297.354	2.551	0	50	CFAA	
OC[C@@H]1CCCC[C@@H]1NC[C@@H](O)c1ccccc1Cl	230086016	XRNKENKDBGWPOU-TUKIKUTGSA-N	283.799	2.514	0	50	CFAA	
CCN1CCC[C@H]1CNCc1ccc(OC)c(Cl)c1	20967728	GLXBPFWFECATSO-ZDUSSCGKSA-N	282.815	2.923	0	50	CFAA	
C[C@H](C(=O)N1C[C@H](C)[C@@H]1c1ccccc1)c1cncnc1	328595818	FNYQRKVZIQBYCU-HEHGZKQESA-N	281.359	2.800	0	50	CFAA	
c1ccc2c(CNC[C@H]3CCc4nccn4C3)coc2c1	328624793	COOJPJAUIQSVFU-CYBMUJFWSA-N	281.359	2.982	0	50	CFAA	
CCCc1ccccc1NC(=O)N1CCC[C@H](CO)C1	126440881	ZCVZCZFPJFMWDX-ZDUSSCGKSA-N	276.380	2.875	0	50	CFAA	
CCCN(CCC)CCc1cccc2c1CC(=O)N2	2041	UHSKFQJFRQCDBE-UHFFFAOYSA-N	260.381	2.846	0	50	CFAA	biogenic,fda
CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)c1ccccc1	2391142	COABPHLHHQAKPL-NSHDSACASA-N	265.309	2.679	0	50	CFAA	biogenic
CCn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)cn1	2763881	MLMHVJGJYWPBTC-UHFFFAOYSA-N	297.280	2.852	0	50	CFAA	
Cc1cc(C)nc(NC(=O)c2cnn(-c3cccnc3)c2)c1	437461715	RJKYFLQMDUITTQ-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
CC(C)(CCCc1ccccc1)CNC1=NCCN1	253424873	QAWNHMLKRDFAOX-UHFFFAOYSA-N	259.397	2.584	0	50	CFAA	
Fc1ccc(OC[C@H]2CCCN(c3cnccn3)C2)cc1	77555402	VLZIAWGQPPWTBZ-ZDUSSCGKSA-N	287.338	2.911	0	50	CFAA	
N[C@@H]1CCN(Cc2ccccc2OC2CCCC2)C1	215995898	RETTZWNJCWWFLG-CQSZACIVSA-N	260.381	2.541	0	50	CFAA	
C[C@H]1CCN(C(=O)N2CC(C)(C)[C@@H]2c2ccncc2)C1	335307521	WELVTKNLNQWQRX-JSGCOSHPSA-N	273.380	2.926	0	50	CFAA	
CNC(=O)N(C)C(=O)Oc1cccc(C(C)(C)C)c1	71772695	CJGXQUGBIJYRIP-UHFFFAOYSA-N	264.325	2.754	0	50	CFAA	
O=C(Nc1cccc(O)c1)[C@H]1CCN(C2CCCCC2)C1	158668257	MQSOYOXBDHYCRD-ZDUSSCGKSA-N	288.391	2.985	0	50	CFAA	
CNC[C@H]1CCCN(C(=O)/C=C/c2ccc(C)cc2C)C1	159057649	YFTUVEZDXAMBFG-ROJDOSBLSA-N	286.419	2.775	0	50	CFAA	
CN1Cc2ccccc2[C@H](NCc2ccc3c[nH]nc3c2)C1	378272913	PYGYPJVPLVIBNY-GOSISDBHSA-N	292.386	2.839	0	50	CFAA	
Cc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1cccnc1	219399354	ZIKFVNXQPNBCFX-AWEZNQCLSA-N	285.347	2.593	0	50	CFAA	
Cc1cc(CNc2ccc(CN3CCOC3=O)cc2)no1	496610748	UFEKGHNTYCOHBJ-UHFFFAOYSA-N	287.319	2.547	0	50	CFAA	
CSc1nccc(-c2ccnc3c2ccn3C)n1	72453853	FQYWQQKGLWOFLP-UHFFFAOYSA-N	256.334	2.752	0	50	CFAA	
CNc1nc(CN(C)Cc2ccsc2)cs1	244748626	OLJOQPOXQVIOOM-UHFFFAOYSA-N	253.396	2.878	0	50	CFAA	
Cc1cc(NCCCOc2cccnc2)n2nc(C)cc2n1	72408454	HSGLPXYECVQIDR-UHFFFAOYSA-N	297.362	2.622	0	50	CFAA	
O=C(CCOCc1ccccc1)Nc1ccncc1F	132037543	JGQZGOSNBRQOSX-UHFFFAOYSA-N	274.295	2.766	0	50	CFAA	
O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CCSc2ccncc21	177525836	AEBOZIQWFSEEMU-SDDRHHMPSA-N	272.373	2.733	0	50	CFAA	
O=C(O)C[C@@H]1CCCCN1C(=O)c1cccc2cccnc12	220340467	GQLTVLKLDRXSLW-ZDUSSCGKSA-N	298.342	2.704	0	50	CFAA	
Cn1ccnc1[C@@H]1CCCN(CCC(F)(F)C(F)F)C1	82126035	HOKGVTQSOWWBDJ-SNVBAGLBSA-N	293.308	2.890	0	50	CFAA	
Cc1ccnc(-c2noc(CC(C)(C)C3CC3)n2)n1	293416579	UMPYVQSOYOFWAY-UHFFFAOYSA-N	258.325	2.814	0	50	CFAA	
CNC(=O)c1cccc(CCOc2ccccc2)c1	91965343	VGARIEJSBQPYKE-UHFFFAOYSA-N	255.317	2.668	0	50	CFAA	
Cc1noc(C)c1CN1CCC[C@@](CO)(CC2CC2)C1	91943581	AMJCHNYVBVTHDK-MRXNPFEDSA-N	278.396	2.666	0	50	CFAA	
Cc1cc(C)nc(CN(C)c2cc(C(C)C)nc(N)n2)c1	95367178	VHLKCDAPFJMZHY-UHFFFAOYSA-N	285.395	2.830	0	50	CFAA	
Cc1ccc(-c2n[nH]c(NC(=O)CCn3cccn3)c2C)o1	294806809	ALORDQMWFQBPJZ-UHFFFAOYSA-N	299.334	2.512	0	50	CFAA	
Cc1n[nH]c(CN2CCO[C@@H]3CCCC[C@H]32)c1Cl	97642256	SHMQCKKCFLKLRJ-VXGBXAGGSA-N	269.776	2.515	0	50	CFAA	
Fc1nccc(I)c1C(F)(F)F	238600442	PSHDDJYTQJYFRF-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
CCCOc1cccc(CCNC(=O)[C@H]2CC23CC3)c1	97698952	YMMHCBVJVRGMGP-OAHLLOKOSA-N	273.376	2.934	0	50	CFAA	
COC[C@@H]1CCCN1C(=O)Nc1cnc2ccccc2c1	95497791	VFBCVDIAQYPKSS-AWEZNQCLSA-N	285.347	2.878	0	50	CFAA	
COCC[C@H]1CCCN(C(=O)c2c(C)cccc2OC)C1	243932646	BXHLIRXYGPNFKZ-CQSZACIVSA-N	291.391	2.892	0	50	CFAA	
C[C@@H](N)[C@H]1CCCN(C(=O)c2sccc2C2CC2)C1	299740278	XWLPDOVOLCZLJI-PWSUYJOCSA-N	278.421	2.825	0	50	CFAA	
CCCNc1cnn(-c2ccccc2)c(=O)c1Cl	253415255	SINMTYPVCMMKCF-UHFFFAOYSA-N	263.728	2.708	0	50	CFAA	
CC[C@@H](C)c1ccc(-c2nc(C(=O)O)nn2C)cc1	534587884	HNCCEFOCOGTHEY-SECBINFHSA-N	259.309	2.694	0	50	CFAA	
CC[C@@H](NS(=O)(=O)CC1CCCC1)c1cc(C)ccn1	534652427	DXPSPLDEGWRWGD-CQSZACIVSA-N	296.436	2.951	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H](c1ncccc1C)C1CC1	299766895	GRSMAEZHJYPIRZ-AWEZNQCLSA-N	285.347	2.822	0	50	CFAA	
CC(C)Cc1nc([C@H](C)N2CCCCCC2)n[nH]1	822182713	KUNJODZBLXWWGF-LBPRGKRZSA-N	250.390	2.940	0	50	CFAA	
Cc1cc(CN(C)C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)ccn1	584897316	POJRHLSJTMHZMT-SNPRPXQTSA-N	256.349	2.561	0	50	CFAA	
OC1(c2ccccn2)CCN(C2Cc3ccccc3C2)CC1	670465115	QYRGKKLDHDZNSC-UHFFFAOYSA-N	294.398	2.532	0	50	CFAA	
Fc1ccc2nc(N3CC[C@H]4[C@@H](C3)C4(F)F)[nH]c2c1	1875271988	NUYRFWZMFLCJTC-DTWKUNHWSA-N	267.254	2.793	0	50	CFAA	
CCn1ccc(CN(C=O)[C@H](C)c2ccccc2)n1	1875325834	VCYPRSKIGTURAF-CYBMUJFWSA-N	257.337	2.623	0	50	CFAA	
CC1=CC[C@H](N2CC(OCc3nnc(C(C)C)o3)C2)CC1	888103412	YUAPZMKLOPINHY-ZDUSSCGKSA-N	291.395	2.893	0	50	CFAA	
CO[C@H](C)C(=O)Nc1nc2ccc3scnc3c2s1	888299386	NXIGDHFHEXKKDB-ZCFIWIBFSA-N	293.373	2.879	0	50	CFAA	
O=C(c1ccnc(-c2ccccn2)n1)N1CC[C@@H]2CCC[C@@H]21	890233014	JBSOOIOMLAKRBT-WFASDCNBSA-N	294.358	2.553	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1c1ccc(Br)cc1F	37381113	UUEUTHYNOREMBL-SFYZADRCSA-N	259.074	2.776	0	50	CFAA	in-vitro
COC(=O)Nc1ccc(NC(=O)C(C)(C)F)cc1F	170594041	OUHUFDIGDNTMCG-UHFFFAOYSA-N	272.251	2.691	0	50	CFAA	
Oc1cccc(CN2CCOc3cc(F)ccc32)c1	170606987	UIMDKXDWRLKDLY-UHFFFAOYSA-N	259.280	2.930	0	50	CFAA	
CCc1noc(CNc2ccccc2-n2nccc2C)n1	680023491	CPTVTBKKODLDPG-UHFFFAOYSA-N	283.335	2.738	0	50	CFAA	
Cc1nc(N[C@@H](C)[C@H]2CCOC2)ccc1Br	225815526	PXJDAMNCHUCQKE-WPRPVWTQSA-N	285.185	2.989	0	50	CFAA	
O=C(COC1CCCCC1)Nc1cc(C(=O)O)cs1	191362743	KFEAJJGXQULXPJ-UHFFFAOYSA-N	283.349	2.734	0	50	CFAA	
COc1cc(F)cc(CNC(=O)Nc2ncccc2F)c1	193998851	UWUJOKHMCGCQEV-UHFFFAOYSA-N	293.273	2.690	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCC(=O)N1CCC[C@H](N)C1	195115911	KNVQWOCLGCEGRH-KGLIPLIRSA-N	290.407	2.529	0	50	CFAA	
O[C@]1(C2CC2)CCCN(c2ncc(C(F)(F)F)s2)C1	664351957	RJRQJWNBFTXZDC-LLVKDONJSA-N	292.326	2.903	0	50	CFAA	
Cn1cc([C@@H]2OCC[C@H]2CNc2ncccc2Cl)cn1	665748112	TZVAIZRMNHYXCW-GXFFZTMASA-N	292.770	2.658	0	50	CFAA	
C[C@@H](NC(=O)c1cccc(-c2ncc[nH]2)c1)C(F)(F)F	1857705011	OJGLLBJHRLDHDJ-MRVPVSSYSA-N	283.253	2.757	0	50	CFAA	
Cc1cccc(C(C)(C)C)c1OCCCNCCO	3003314	DWVZSBQJVCBOPR-UHFFFAOYSA-N	265.397	2.643	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC[C@H]1N	237098664	QBUWHWSGWMBYCW-WCQYABFASA-N	284.762	2.565	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N2CCC[C@H](C(=O)O)C2)c1	157483707	VAPLCZCHUPUMRE-JTQLQIEISA-N	281.739	2.585	0	50	CFAA	
CCOCCNC(=O)c1c(Cl)ccc2ncccc12	1775978544	DZPRYGFCTNMQOP-UHFFFAOYSA-N	278.739	2.655	0	50	CFAA	
CC(C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1nccs1	5633299	YRPKODIXTILWAX-GHMZBOCLSA-N	294.376	2.616	0	50	CFAA	
Cc1nn([C@H](C)CC(=O)Nc2ccccn2)c(C)c1C	11027267	CBGJRQYSHACYBB-SNVBAGLBSA-N	272.352	2.793	0	50	CFAA	
Cc1nc[nH]c1CN1CCO[C@@H](CCc2ccccc2)C1	11663230	GKOCGXGYRGNIJO-INIZCTEOSA-N	285.391	2.552	0	50	CFAA	
Cc1cc(S[C@@H](C)C(=O)Nc2cccc(O)c2)ncn1	12000560	LCZQSILNOTYODH-JTQLQIEISA-N	289.360	2.610	0	50	CFAA	
c1ccc2c(c1)-c1ccccc1C2N1CCNCC1	19287385	GIIZMBGIKACGIZ-UHFFFAOYSA-N	250.345	2.662	0	50	CFAA	
CN(CCc1ccc(F)c(F)c1)CCN1CCCCC1	19781636	RENGQJNJRLDOLC-UHFFFAOYSA-N	282.378	2.925	0	50	CFAA	
CCOP(=O)(CC(=O)OC(C)(C)C)OCC	2149580	NFEGNISFSSLEGU-UHFFFAOYSA-N	252.247	2.594	0	50	CFAA	in-vitro
Fc1cccc(CN2CCCC[C@@H]2c2nc[nH]n2)c1F	121638791	XFEXVLMVUCDOHE-GFCCVEGCSA-N	278.306	2.810	0	50	CFAA	
O=C(Nc1cc(C2CCCC2)[nH]n1)c1ncccc1F	668885058	YQQQXGWMKOHLMH-UHFFFAOYSA-N	274.299	2.854	0	50	CFAA	
CC[C@@H]1C[C@H](CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)CCO1	263457146	AZPZNBINHJZUQI-QCODTGAPSA-N	295.423	2.909	0	50	CFAA	
CCN(CCCC(=O)O)C(=O)c1cc(C)ccc1C	1875271220	GMNDRFMECZSYRO-UHFFFAOYSA-N	263.337	2.630	0	50	CFAA	
CCOc1ccccc1CN(C)C1CCN(C)CC1	240661	MVNRRVUWVKJOHU-UHFFFAOYSA-N	262.397	2.611	0	50	CFAA	
Cc1cc(C)c(OC[C@@H](O)CNC(C)(C)C)c(C)c1	283960	QBVBSZGSMKFHHH-AWEZNQCLSA-N	265.397	2.740	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)C2CCC2)cc1OC	6699008	KISHWLYCZQIPOV-JTQLQIEISA-N	263.337	2.681	0	50	CFAA	
CC(C)[C@@](C)(CN)NC(=O)[C@H]1CCCc2ccccc21	127463513	NYDHDMSLCILEPI-DOTOQJQBSA-N	274.408	2.596	0	50	CFAA	
Cc1cc(OC[C@@H](O)CN[C@@H](C)C2CC2)ccc1Cl	32597618	FFPIEKXCBNEKRO-AAEUAGOBSA-N	283.799	2.776	0	50	CFAA	
O=C(O)CCC1(NC(=O)OC2CCC2)CCCCC1	952992747	AGVXMMLLOYRUTG-UHFFFAOYSA-N	269.341	2.833	0	50	CFAA	
CCOc1ccccc1C1=CCN(c2cc(O)ncn2)CC1	2325852381	CLMOTESRDPMUGZ-UHFFFAOYSA-N	297.358	2.875	0	50	CFAA	
Cc1cc(NC(=O)c2coc(-c3ccccc3)n2)n(C)n1	151855009	WQDVBMLGGKXYID-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
CCOC(=O)CSc1nc2ccccc2s1	76388	OOZLAJJSFPATME-UHFFFAOYSA-N	253.348	2.952	0	50	CFAA	
O=C(Cc1ccccc1)Nc1nnc([C@@H]2CCCO2)s1	149477	GOOWZNOICJJHLT-NSHDSACASA-N	289.360	2.571	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1	241261	GEAAEYYCPOZJNO-UHFFFAOYSA-N	297.310	2.685	0	50	CFAA	
Cc1ccn(C(=O)c2ccc(NC(=O)CC(C)C)cc2)n1	359007	NLWAVGLJHIGGRI-UHFFFAOYSA-N	285.347	2.865	0	50	CFAA	
COc1ccccc1NC(=O)c1cccc(OC(C)=O)c1	454633	KBMSEMQXYVBTHH-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
Cc1ccc(NC(=O)COc2ccc(CO)cc2)cc1	471138	OMBFPXDUJPRHBT-UHFFFAOYSA-N	271.316	2.505	0	50	CFAA	
CCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C	489280	HIAZULZEOYNVFX-UHFFFAOYSA-N	290.315	2.524	0	50	CFAA	biogenic
C[C@H](O)CN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](C)O	757507	CWKXWTATDWYAMJ-IYBDPMFKSA-N	299.414	2.917	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2ccc(O)nc2C(C)C)CC1	2356144366	UJCMOIWXMSRLPG-HAQNSBGRSA-N	292.379	2.598	0	50	CFAA	
O=C(NCCCOc1cccnc1)c1ccc2ccccn12	2356165718	HDXIHWGWDBBRLS-UHFFFAOYSA-N	295.342	2.533	0	50	CFAA	
CN1CCC[C@@H](OC(=O)Cc2ccc(Cl)cc2)C1	4552873	SLPZHFWOQAOAOR-CYBMUJFWSA-N	267.756	2.520	0	50	CFAA	
Cc1nc[nH]c1CN(Cc1ccsc1)C[C@@H]1CCCO1	55271646	CIJSDQAVOQKDQN-AWEZNQCLSA-N	291.420	2.961	0	50	CFAA	
COc1ccnc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1	116007749	APBMYPNVXWIKKC-CQSZACIVSA-N	282.343	2.720	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCN2CCc3ccccc32)n1	67872549	YVYYDQNCMFBNCA-OAHLLOKOSA-N	298.434	2.541	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)Nc2ccccn2)c1	20739479	VSAKMXDFKGQDKU-UHFFFAOYSA-N	281.315	2.684	0	50	CFAA	
C[C@@]1(c2nc(-c3cc[nH]c4nccc3-4)no2)CCCO1	351154833	MOHFOPHBGKDZIE-AWEZNQCLSA-N	270.292	2.590	0	50	CFAA	
CCCc1cnc(N2CCN(C(CC)CC)CC2)nc1	65528585	OIKKDJHTFOBPMS-UHFFFAOYSA-N	276.428	2.740	0	50	CFAA	
CC(=O)c1ccc(CN(Cc2cnn(C)c2)C2CC2)cc1	65408424	WZVBFBFFGDYDLD-UHFFFAOYSA-N	283.375	2.787	0	50	CFAA	
O=C(c1c[nH]c2ncc(Br)cc12)C1CC1	232453493	QLLNNTSTVBGQRJ-UHFFFAOYSA-N	265.110	2.918	0	50	CFAA	
CCn1cc(-c2cc(C(F)(F)F)n3nccc3n2)c(C)n1	2766807	DYGGXZXXEIFADE-UHFFFAOYSA-N	295.268	2.940	0	50	CFAA	
CC[C@@](NC(=O)c1cccc(C)n1)(C(=O)O)c1ccccc1	362331971	DYPYQIYCXOVOKN-KRWDZBQOSA-N	298.342	2.510	0	50	CFAA	
Cc1ccccc1C1CC(N[C@@H]2CCC(=O)NC2(C)C)C1	367246562	NAOYHHALRGULFN-ZBCRRDGASA-N	286.419	2.888	0	50	CFAA	
COc1ccccc1-c1cc(-n2cc(C)cn2)ncn1	32508998	RJKXJXWDJIDSFH-UHFFFAOYSA-N	266.304	2.646	0	50	CFAA	
Cc1ccnc(NCCn2ccnc2-c2ccoc2)c1	72425670	WWSJTFBWNFUAIX-UHFFFAOYSA-N	268.320	2.959	0	50	CFAA	
CCOc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)ccc1C	156296119	JQPHWTCZMUVGNE-ZFWWWQNUSA-N	290.407	2.593	0	50	CFAA	
FC(F)(F)c1ccnc(N2CCC(c3cnc[nH]3)CC2)n1	370273533	XGVDIISAJUBFCS-UHFFFAOYSA-N	297.284	2.603	0	50	CFAA	
Cc1csc(CN(C)C(=O)c2nc3ccccc3[nH]2)n1	215048535	CWXNWNLVYNWDSI-UHFFFAOYSA-N	286.360	2.600	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CC[C@H](N)C[C@H]3C)c(C)nc2c1	237491169	MESOFNFHJHBBLC-DOMZBBRYSA-N	297.402	2.803	0	50	CFAA	
COC(=O)c1cc(Br)cc(C(F)(F)F)n1	238339720	TZVRTINNLSAFSQ-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N[C@H](C)[C@H](C)C(=O)O)cc1C	263392856	DAUCOJZJGDMJDN-VHSXEESVSA-N	283.755	2.796	0	50	CFAA	
CCc1ccc(CNC(=O)c2cccc(C(=O)NC)c2)cc1	239591364	BBCDERSLCMGNAI-UHFFFAOYSA-N	296.370	2.539	0	50	CFAA	
COC(=O)CCCN1CCCC[C@@H]1c1cccn1C	175142242	IYCPLUHDUOSDNQ-CQSZACIVSA-N	264.369	2.505	0	50	CFAA	
COC[C@H]1CCC[C@H]1NC(=O)Cc1c(F)cccc1Cl	222818923	GJWJLYCHOCTDBO-QMTHXVAHSA-N	299.773	2.953	0	50	CFAA	
COC(=O)[C@H]1CC23CCCCC2(CCCC3)C1=O	45028066	VWGNRVURHRINMH-QGLTVNCISA-N	250.338	2.869	0	50	CFAA	
O=C(N[C@@H]1COC2(CCCCC2)C1)c1ccc(Cl)cn1	426361915	IRKLHRBHQOGYOT-LBPRGKRZSA-N	294.782	2.957	0	50	CFAA	
Cc1ccc(CNC(=O)[C@@H](c2ccccc2F)N(C)C)o1	95371646	SFVSVDCLMZMYAC-OAHLLOKOSA-N	290.338	2.646	0	50	CFAA	
CC(C)CN(CC(C)C)C(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	232567199	SJGBQULHVBDHNC-ZQDZILKHSA-N	293.407	2.650	0	50	CFAA	
Cc1nc[nH]c1CN1CCC[C@@H](c2cccc(C(=O)O)c2)C1	95384027	IKHHMJISINXIJG-OAHLLOKOSA-N	299.374	2.796	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(C3CCSCC3)C2)n1	244633481	GDRRUAXHDZFXIR-CQSZACIVSA-N	265.426	2.642	0	50	CFAA	
Cc1cnc(CN2CC[C@H](n3cnc4c3CCCC4)C2)o1	299752828	VPPIEGPRSHZUIM-ZDUSSCGKSA-N	286.379	2.505	0	50	CFAA	
CCOC(=O)Cc1nc(C(F)(F)F)ccc1Cl	263624171	OBKAOMCZBONAAB-UHFFFAOYSA-N	267.634	2.859	0	50	CFAA	
CC[C@@H](NC(=O)c1oc(C)nc1C)c1cc(C)ccn1	534586725	IXSWOUCHDADQAM-GFCCVEGCSA-N	273.336	2.876	0	50	CFAA	
Cc1ccc2nc(Cl)c(CC(C)C)c(=O)n2c1	725244603	KIKYGWBSRXATGH-UHFFFAOYSA-N	250.729	2.855	0	50	CFAA	
CC[C@H](NC(=O)c1ccnc(OC)c1)c1cccc(C)n1	584894601	XTXCPVXYJLPGSP-ZDUSSCGKSA-N	285.347	2.675	0	50	CFAA	
CC(C)(C)c1onc(-c2cncs2)c1C(=O)O	675058239	YTXCDHLRBBIQAK-UHFFFAOYSA-N	252.295	2.794	0	50	CFAA	
Cc1cccc(CCN2CC[C@@](O)(c3ccccc3)C2)n1	670457275	JLTBTCKTIJZKKA-SFHVURJKSA-N	282.387	2.526	0	50	CFAA	
CC(C)=C=CC(C)(C)[C@@H](C)N[C@H]1CCc2ncnn2C1	1875275017	ODZJFBOBYWZSST-KGLIPLIRSA-N	274.412	2.719	0	50	CFAA	
COc1ccc2c(c1)N(C(=O)CC1CCNCC1)C[C@@H]2C	1875287409	JCRWIUYNTZFETH-LBPRGKRZSA-N	288.391	2.535	0	50	CFAA	
Oc1cc(-c2noc(-c3ccc(Cl)c(O)c3)n2)ccn1	1875336224	WTXOWUTXOHPWLA-UHFFFAOYSA-N	289.678	2.863	0	50	CFAA	
Cc1noc(C)c1[C@H](C)CNCc1cn2ccnc2s1	893179670	ZCCCOMNAZOTDDT-SECBINFHSA-N	290.392	2.894	0	50	CFAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CCN2CCCCO2)C1	55195567	AYJSPKZDFVBZLF-RHSMWYFYSA-N	294.439	2.831	0	50	CFAA	
COc1ccccc1[C@H]1CN(C2CCCC2)C[C@@H]1C(=O)O	1565528894	CJYKSYVXZFUXCB-CABCVRRESA-N	289.375	2.738	0	50	CFAA	
O=C(O)[C@H]1CN(CC2CCCCC2)C[C@@H]1c1ccncc1	1565511684	BDNKWJQGNOHDQI-CVEARBPZSA-N	288.391	2.762	0	50	CFAA	
COC(=O)c1cc(Br)c(OC)cc1C	39951725	HDWIBWADMXRCQE-UHFFFAOYSA-N	259.099	2.553	0	50	CFAA	in-vitro
CC(C)n1nccc1CNc1ccc(C(N)=O)c(Cl)c1	394597352	IAHZCXNTLAZKQZ-UHFFFAOYSA-N	292.770	2.828	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)C(C)(C)c2cnc[nH]2)[C@@H]1C	408268744	DPMIMLZCMJDXCA-UTUOFQBUSA-N	263.385	2.628	0	50	CFAA	
CCn1c(CN2CC[C@@H](O)C23CCCC3)nc2ccccc21	552315214	LIHAKPXSOFGCTH-MRXNPFEDSA-N	299.418	2.936	0	50	CFAA	
C[C@@H](N[C@@H]1CCCC1(C)C)C(=O)Nc1nccs1	191293430	VVAPRPSRSMZULM-NXEZZACHSA-N	267.398	2.638	0	50	CFAA	
CCOC(=O)c1csc(-c2cccc(C(=O)O)c2)n1	193755483	ZTJBUJHQRKIFOD-UHFFFAOYSA-N	277.301	2.685	0	50	CFAA	
O=C(NC[C@@H](O)c1ccccc1)c1cccc2c1CCC2	194367022	BUYUXCWKEDRBML-QGZVFWFLSA-N	281.355	2.639	0	50	CFAA	
CC[C@H](c1ccc(F)cc1)S(=O)(=O)Cc1ccnn1C	194427710	GOIDWBDANFLWHX-CQSZACIVSA-N	296.367	2.625	0	50	CFAA	
CC(C)(CN[C@H]1CCCSc2ccccc21)C(N)=O	195558801	QWQGPWJQKDTPEB-LBPRGKRZSA-N	278.421	2.715	0	50	CFAA	
C=Cn1cc(CN[C@@H]2CCN([C@@H](C)c3ccccc3)C2)cn1	572089133	PJCPMSRTGSXIDC-MAUKXSAKSA-N	296.418	2.909	0	50	CFAA	
Cc1noc([C@H](C)OC(=O)c2ccc(C3CC3)nc2C)n1	585086580	TXRJSIXVHKNUAO-VIFPVBQESA-N	287.319	2.877	0	50	CFAA	
CCN(c1ncccc1C)S(=O)(=O)c1ccc(C)cc1	586199853	GKDZCVCQHYPFMO-UHFFFAOYSA-N	290.388	2.914	0	50	CFAA	
Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)cn1	1250199837	XJYAHLLNFDHWTJ-UHFFFAOYSA-N	269.226	2.548	0	50	CFAA	
O=C1CCCCN1c1ccc(Br)cc1	2524338	RCYSBMQFKWYEBJ-UHFFFAOYSA-N	254.127	2.966	0	50	CFAA	in-vitro
CC(C)N(C(C)C)S(=O)(=O)c1ccc(F)cc1	5909551	NTOPLBVWWPTGQR-UHFFFAOYSA-N	259.346	2.633	0	50	CFAA	in-vitro
Cc1csc(C(=O)N2CCC[C@@H](CCN)C2)c1Cl	235956764	LEIGJFCFBLNFKB-JTQLQIEISA-N	286.828	2.911	0	50	CFAA	
Oc1ccc(CCN2CCC(c3ccnc(O)c3)CC2)cc1	1772810589	MRPPBQZRNUWYRP-UHFFFAOYSA-N	298.386	2.915	0	50	CFAA	
C=CCNC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1	5050897	SBLMNJGFDSKPLX-UHFFFAOYSA-N	298.386	2.937	0	50	CFAA	
CCN1C(=O)/C(=C2/CCCCCN2)c2ccccc21	2462004	DHSZVMHHBWRPFO-SQFISAMPSA-N	256.349	2.928	0	50	CFAA	biogenic
COc1ccc2c(C)c(C(=O)N[C@H]3CCCOC3)oc2c1	19565771	JFMXPCFSZMKWQC-NSHDSACASA-N	289.331	2.659	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3ccc4c(c3)CNCC4)cc2)CN1	1857711697	CMULPOSGJRHIRO-SFHVURJKSA-N	292.382	2.603	0	50	CFAA	
CO[C@@H]1CCOC[C@H]1n1ccnc1-c1ccccc1	1857712779	HLABRPUCOXYRIW-ZIAGYGMSSA-N	258.321	2.527	0	50	CFAA	
CCN(CC)CCNc1cc(-c2ccccc2)ncn1	5643866	GTSAJVWWMDPLCS-UHFFFAOYSA-N	270.380	2.897	0	50	CFAA	
CC(=O)Nc1ccc(-c2nc(-c3ccco3)no2)cc1	340661669	WYSFPPQUKVBWJR-UHFFFAOYSA-N	269.260	2.955	0	50	CFAA	
COCC[C@H]1CN(CCCCc2ccccc2)CCO1	670458847	VADADAHHBJRHPW-KRWDZBQOSA-N	277.408	2.747	0	50	CFAA	
COC(=O)Nc1cccc(N[C@@H]2C[C@@H](C)O[C@H]2C)c1	384705931	FOMCFIOZQOFDMA-GBIKHYSHSA-N	264.325	2.843	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	100103872	SHJXHBXASKLWHY-NZBPQXDJSA-N	267.328	2.697	0	50	CFAA	
O=C(O)c1ccc(N2C[C@H]3C[C@H]2c2ccccc23)nc1	2325787610	LDFVZGYRLDCLPR-RISCZKNCSA-N	266.300	2.828	0	50	CFAA	
Cc1ccccc1NS(=O)(=O)Cc1ccccc1	29854	ZDWUFUTXZHWPOU-UHFFFAOYSA-N	261.346	2.937	0	50	CFAA	
O=C1c2ccccc2C(=O)N1OCc1cnc(Cl)s1	170019	XZFMVSWFWKULKO-UHFFFAOYSA-N	294.719	2.524	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2cccnc2)cc1	317807	BTRORQIOVSLPJP-UHFFFAOYSA-N	256.305	2.662	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc2ccccc2c1	458537	PXLQWELVNYBRRK-HNNXBMFYSA-N	296.326	2.641	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)[C@@H]1COc2ccccc2O1	473120	AZJVVCUAKHRTHR-AWEZNQCLSA-N	291.253	2.743	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NCCc1ccccc1F	758721	BITBGINDMVZMSC-HUUCEWRRSA-N	251.345	2.915	0	50	CFAA	
CSc1nnc(NC(=O)c2ccccc2)s1	1024055	VCEUVQTVTARSPL-UHFFFAOYSA-N	251.336	2.512	0	50	CFAA	
Cc1cnn(C(=O)c2ccc(Br)s2)c1	1056326	PUGDJGPKOBKDIP-UHFFFAOYSA-N	271.139	2.704	0	50	CFAA	
CCc1nc(O)ccc1C(=O)N[C@@H](CC)c1cc(C)ccn1	2356168390	BDAYUMPVDXXVNU-AWEZNQCLSA-N	299.374	2.934	0	50	CFAA	
O=C(CCCOc1ccccc1)n1nnc2ccccc21	2990981	MDEBWAIPNBDPTP-UHFFFAOYSA-N	281.315	2.931	0	50	CFAA	
O=C(Cc1ccccc1)NCc1nc(-c2ccccc2)no1	4857705	SAJOAWZKLBYJHJ-UHFFFAOYSA-N	293.326	2.596	0	50	CFAA	
CCc1noc(C)c1C(=O)NCc1ccccc1F	8011377	PTCZFLXMXWGLCE-UHFFFAOYSA-N	262.284	2.615	0	50	CFAA	
C[C@H](CNC(=O)N[C@H]1CC[C@@H](N(C)C)C1)c1cccs1	221699829	LOWZDVJSAOBSGV-FRRDWIJNSA-N	295.452	2.634	0	50	CFAA	
CC/C=C(\C)C(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	222087780	HBJYYCUJAZYEJA-CAAYIJLWSA-N	277.339	2.816	0	50	CFAA	
Cc1ccccc1[C@]1(O)CCN(C(=O)c2ccoc2C)C1	20661348	KQGCWLOEJHCTNL-KRWDZBQOSA-N	285.343	2.630	0	50	CFAA	
Cc1ncn(CCC(=O)Nc2ccc(F)cc2)c1C	112980680	PMTLMALMBZKPCT-UHFFFAOYSA-N	261.300	2.668	0	50	CFAA	
COCC1(c2nc(C3CC3)nn2-c2ccccn2)CCC1	65462390	AGKFLMKZQLQNPH-UHFFFAOYSA-N	284.363	2.608	0	50	CFAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)NCC(=O)O	1506425258	OAYRVDWNIVYGDG-UHFFFAOYSA-N	298.770	2.736	0	50	CFAA	
FC(F)(F)CCCN1CCN(c2cccnc2)CC1	20454973	QOCCADZPEWMUCP-UHFFFAOYSA-N	273.302	2.546	0	50	CFAA	
CNC(=O)C[C@@H](C)N(C)Cc1ccc(-c2ccccn2)cc1	65469272	DEJKEIDIVKKSSE-CQSZACIVSA-N	297.402	2.705	0	50	CFAA	
CC[C@H]1CN(Cc2cnc(-c3ccccc3)[nH]2)CCN1C	20256017	XSDSFBQKBOUZOH-INIZCTEOSA-N	284.407	2.603	0	50	CFAA	
COc1ccc(CC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1	29293	SZJZJQFJTZAJDI-CHWSQXEVSA-N	261.365	2.742	0	50	CFAA	
CSCC(=O)Nc1cc(Cl)ccc1N(C)C	72495744	MDXKOHBRFVODSH-UHFFFAOYSA-N	258.774	2.708	0	50	CFAA	
O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1F	3135757	LRQMZKYMRFITJK-RQJHMYQMSA-N	291.200	2.504	0	50	CFAA	
CC12CC3(C)CC(C)(C1)CC(C(=O)Nc1nnn[nH]1)(C2)C3	5005131	FSYNSYGBKVSMJP-UHFFFAOYSA-N	289.383	2.525	0	50	CFAA	
CNc1cc(C[S@](=O)c2ccc(Cl)cc2)nc(C)n1	5423390	CJGIHJHYBCBQOB-LJQANCHMSA-N	295.795	2.788	0	50	CFAA	
O=C(O)CCCN1CCO[C@@H](c2ccc(Cl)cc2)C1	71762839	KPTBEAUMGAPYSD-CYBMUJFWSA-N	283.755	2.578	0	50	CFAA	
Cn1c(=O)ccc2ccc(NCc3ccncc3)cc21	487212082	SBHYAIDEUUSYRU-UHFFFAOYSA-N	265.316	2.546	0	50	CFAA	
c1cc(-c2ccn(Cc3nc(C4CC4)no3)n2)cs1	72151312	FLMRUSMFEWGEIT-UHFFFAOYSA-N	272.333	2.920	0	50	CFAA	
C[C@H]1CC(C)(C)CN1C(=O)c1ccc2c(c1)ncn2C	335202319	RZOAHSJLAXQGAE-NSHDSACASA-N	271.364	2.834	0	50	CFAA	
Cc1cc(C)cc([C@H](NC(=O)C2CC=CC2)C(=O)O)c1	262941281	GRLCYZAFHYGQJB-AWEZNQCLSA-N	273.332	2.512	0	50	CFAA	
CCN(CCNC(=O)c1occc1C)CCC(F)(F)F	170612930	HLSBUINUOCEMDA-UHFFFAOYSA-N	292.301	2.592	0	50	CFAA	
O=C(NCc1ccc(F)cc1Cl)[C@H]1CCC[C@@H](O)C1	220460227	VJQUBASLNAKHCX-JOYOIKCWSA-N	285.746	2.646	0	50	CFAA	
O=C(c1cccc(-c2cc[nH]n2)c1)N1CCCCC1	426711507	UVHJXENQVUNVJG-UHFFFAOYSA-N	255.321	2.703	0	50	CFAA	
CN(C)c1nc(CN[C@@H]2CCC[C@@H]3C[C@@]32C)cs1	606443086	YMXTXDJTEUSCOZ-QKCSRTOESA-N	265.426	2.877	0	50	CFAA	
COc1ccc(-c2ccc(N(C)C)nc2)cc1OC	426519345	WIOCUNYDACKQOC-UHFFFAOYSA-N	258.321	2.832	0	50	CFAA	
CCn1ccnc1CN(C)Cc1coc(C(C)C)n1	97636705	OQZJSCNZYSNGRZ-UHFFFAOYSA-N	262.357	2.646	0	50	CFAA	
Cc1ccc(NC(=O)CN(C)Cc2ccsc2)nc1	92761498	FFSBBAIJHPOTGH-UHFFFAOYSA-N	275.377	2.522	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CC[C@](C)(O)C(C)(C)C1	91551789	NZHYBCGLOPLDSD-INIZCTEOSA-N	299.361	2.956	0	50	CFAA	
COc1cccnc1-c1ccccc1CN1CCOCC1	97805665	KUGQEIMEHZFEIU-UHFFFAOYSA-N	284.359	2.589	0	50	CFAA	
Cc1n[nH]c(C)c1CCc1cccc(C(=O)NC2CC2)c1	92037426	WGIVGIURCLPVGX-UHFFFAOYSA-N	283.375	2.704	0	50	CFAA	
CC1(CNC(=O)Nc2cc(F)cc(F)c2Cl)COC1	96163676	RIIHGXGQTYCFJW-UHFFFAOYSA-N	290.697	2.776	0	50	CFAA	
COC(=O)C1=C(C(=O)OC)[C@@H](C)C2=C([C@H]3CC[C@H]2C3)[C@@H]1C	254625317	SVOKJQCCJCWROF-NAKRPEOUSA-N	290.359	2.641	0	50	CFAA	
CC(C)c1cc(CNC(=O)c2cncc(Cl)c2)no1	534676127	SRZDKPIGNJHXKX-UHFFFAOYSA-N	279.727	2.776	0	50	CFAA	
CO[C@H](C)c1cccc(-c2ccc(C(=O)O)nn2)c1	534583485	OREZZIOUGPIHEW-SECBINFHSA-N	258.277	2.549	0	50	CFAA	
Cc1nn(C)cc1NC(=O)N[C@H](C)Cc1ccsc1	299792949	GYHDSTJUFOCILT-SECBINFHSA-N	278.381	2.543	0	50	CFAA	
Cc1occc1C(=O)N[C@H](C)c1nncn1C1CCCC1	299769299	WIOXMDDEAUEDQM-SNVBAGLBSA-N	288.351	2.786	0	50	CFAA	
Cc1cc(C(=O)NC2(c3ccccc3C)CC2)nc(C)n1	584896987	DUHCHBVFROBQGV-UHFFFAOYSA-N	281.359	2.821	0	50	CFAA	
CC(C)N1CC[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1	70299376	ICBHPSKIKLGCED-OLZOCXBDSA-N	256.752	2.962	0	50	CFAA	in-vitro
CC[C@H](NC(=O)c1cnc2[nH]ncc2c1)c1ccccc1	1557050672	AVRXOPBGLNLNET-AWEZNQCLSA-N	280.331	2.839	0	50	CFAA	
C[C@H]1C[C@@H](CNC(=O)N(C)Cc2ccccc2)CCO1	271461159	BTEMUTGXBIVGTL-ZFWWWQNUSA-N	276.380	2.643	0	50	CFAA	
C[C@H](Oc1ccc(NC(=O)C2CC=CC2)cc1F)C(=O)O	630258233	LVFMMGFLUIADEL-VIFPVBQESA-N	293.294	2.582	0	50	CFAA	
O=C(O)c1cccc2ncc(Br)cc12	95616303	AHSLKFZOVNDIDM-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
CC1(C)CCC(CN)(NC(=O)OC(C)(C)C)CC1	698319602	QTKVXSGSCFWWHO-UHFFFAOYSA-N	256.390	2.809	0	50	CFAA	
C[C@H]1COc2ccc(C(=O)NCc3ncccc3F)cc21	1615564805	QNKAVTQEUGLZNY-JTQLQIEISA-N	286.306	2.647	0	50	CFAA	
FC1(F)CCN(CCSc2ccccn2)CC1	1616034830	OBSAJYYEMUEOHP-UHFFFAOYSA-N	258.337	2.905	0	50	CFAA	
CC(=O)NC(C)(C)C[C@@H](C)NCc1ccc(F)c(C)c1	1506415468	YHZAKILKAREDED-GFCCVEGCSA-N	280.387	2.917	0	50	CFAA	
Cc1ccc(OCCN(C)CCn2ccnc2)c(C)c1	1529112255	HRZHOKYZPBSWQU-UHFFFAOYSA-N	273.380	2.511	0	50	CFAA	
OCc1ccc(C(F)(F)F)cc1Br	2510738	NKWNLTSBVALPBR-UHFFFAOYSA-N	255.033	2.960	0	50	CFAA	in-vitro
Cc1cccc(CN2CCN(C(=O)CC(C)C)CC2)c1	19782461	JNJYTGUSGHCORC-UHFFFAOYSA-N	274.408	2.685	0	50	CFAA	
Cc1ncc(Br)cc1Br	26438416	HFMNHHLYRNSTSB-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
Cn1c2ccccc2c2cc(CCC(N)=O)ccc21	5394708	WUBBQCOIGWGYBM-UHFFFAOYSA-N	252.317	2.749	0	50	CFAA	
O=C(O)c1cccnc1Nc1cc(F)cc(F)c1	19845210	KBDLSMZIUKWZPL-UHFFFAOYSA-N	250.204	2.802	0	50	CFAA	
Cc1ccc(-n2ccnc2SCC(=O)O)c(C)c1	169355077	ZTXZQYRIPPWWDB-UHFFFAOYSA-N	262.334	2.666	0	50	CFAA	
C[C@@H](NC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2	6443309	XDNKDJXFZCGVTE-SNVBAGLBSA-N	263.337	2.681	0	50	CFAA	
O=C(/C=C/c1ccco1)Nc1ccccc1N1CCOCC1	461460	WACMTZHSSNRMKO-BQYQJAHWSA-N	298.342	2.768	0	50	CFAA	
COc1ccc(F)c(-c2nccn2[C@H]2CCN(C)C2)c1	1857732449	QYOQVEWCSSCPNK-NSHDSACASA-N	275.327	2.574	0	50	CFAA	
CC(=O)OC(C)(C)c1nc(-c2cccs2)no1	252500417	SVIPMZFOKAUZDH-UHFFFAOYSA-N	252.295	2.596	0	50	CFAA	
O=C(Cc1cccc(C(=O)O)c1)NCC1CCCCC1	262166646	LAKFWTPICNVCRW-UHFFFAOYSA-N	275.348	2.624	0	50	CFAA	
C[C@@H](N[C@H]1CC[C@@H](CO)CC1)c1cnn(CC2CCC2)c1	903111188	IMFIDPDCTFRKIM-UNEWFSDZSA-N	291.439	2.885	0	50	CFAA	
CC(C)c1ccc(-c2cnc3c(c2)C[C@H](N)C(=O)N3)cc1	904742623	RKKHDNNCXRIXFK-HNNXBMFYSA-N	281.359	2.694	0	50	CFAA	
C/C=C/C=C/C(=O)Nc1ccn2ncc(C(=O)OCC)c2c1	1143993824	VUFWFLWPWYSESQ-TWTPFVCWSA-N	299.330	2.582	0	50	CFAA	
COCc1ccnc(NC(=O)N2CCc3cc(C)ccc32)n1	1875296781	OMBWNAQSRCKPQX-UHFFFAOYSA-N	298.346	2.526	0	50	CFAA	
C=CS(=O)(=O)CCN1CCc2ccccc2[C@@H]1C(C)C	1775994440	MSYYXJCPVOFETB-INIZCTEOSA-N	293.432	2.800	0	50	CFAA	
OC1(c2nc(-c3cccc(F)c3)no2)Cc2ccccc2C1	1320543050	BHXMHZHOPCMOJT-UHFFFAOYSA-N	296.301	2.862	0	50	CFAA	
Cc1cccc(NC(=O)NCC[C@@H]2CCCOC2)c1	299788477	PPJIBYRVSUVLHN-ZDUSSCGKSA-N	262.353	2.933	0	50	CFAA	
C[C@@H](NC[C@@H]1CN(C)C(=O)O1)c1cccc2ccccc12	497304661	HRXCATVWCFSQSE-TZMCWYRMSA-N	284.359	2.941	0	50	CFAA	
C[C@@H]1CCC[C@H](NC(=O)c2cnc(C3CC3)nc2O)CC1	907630816	PDPUZPLIRANHHS-PWSUYJOCSA-N	289.379	2.758	0	50	CFAA	
O=C(CC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1	41744	VRSDZQNNHVVJSS-UHFFFAOYSA-N	290.269	2.932	0	50	CFAA	
Cc1ccc(OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	389192	QUGQKCICBDXIDT-QWHCGFSZSA-N	262.305	2.791	0	50	CFAA	
CC(=O)NCc1nc2ccccc2n1Cc1ccccc1	617756	JKBGUELXAHEAIP-UHFFFAOYSA-N	279.343	2.721	0	50	CFAA	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCCCC1	4475973	VKXNLDWFMLGHOA-UHFFFAOYSA-N	297.420	2.993	0	50	CFAA	
Cc1cc(C)c(OCC(=O)O)c(Br)c1	4550531	XISIDZGSQIHSIK-UHFFFAOYSA-N	259.099	2.529	0	50	CFAA	
Cc1ccccc1-c1nnn(Cc2ccccc2F)n1	6744873	YWZBTXPXRHYWSB-UHFFFAOYSA-N	268.295	2.836	0	50	CFAA	
NC1=N[C@@H](c2ccc(F)cc2F)n2c(nc3ccccc32)N1	7128049	DUDUKPJLIMPEGF-CYBMUJFWSA-N	299.284	2.602	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1	7636286	VFTQWCJTJYHRER-GOSISDBHSA-N	297.398	2.793	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cn2)CC1	108648423	ONHLBGBANBNOHP-UHFFFAOYSA-N	297.786	2.792	0	50	CFAA	
COC1(OC)[C@H]2C=C[C@H]1C[C@]2(O)C1=CC[C@@H]2CCC[C@H]12	101141070	OSSARTAKWHPEJQ-IICXDKKESA-N	276.376	2.659	0	50	CFAA	
COC(=O)c1oc([C@H](C)N(C)C[C@H]2CCC[C@@H]2O)cc1C	246152075	SZIOYUUQRMSDON-XQQFMLRXSA-N	295.379	2.528	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)c1coc(C)n1	22538240	SFPNMPXIOPYMID-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
c1ccc(CC[C@H]2CCCCN2Cc2cc[nH]n2)nc1	20911886	KWRMFERPKASORF-MRXNPFEDSA-N	270.380	2.792	0	50	CFAA	
Cc1cc(C(=O)N2CCN3CCC[C@@H]3C2)ccc1Cl	177741745	VUULXVYUDRWFAC-CYBMUJFWSA-N	278.783	2.569	0	50	CFAA	
Cc1cc(C)c(CN2CCC[C@H]2C(=O)NC2CC2)cc1C	121438810	DFJSJHNBAKAOKC-KRWDZBQOSA-N	286.419	2.855	0	50	CFAA	
Cc1sc(C=O)c(I)c1C	334211	KFYPBSZDWSZNFV-UHFFFAOYSA-N	266.103	2.782	0	50	CFAA	
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C	391884	QWDBCIAVABMJPP-UHFFFAOYSA-N	250.294	2.817	0	50	CFAA	biogenic,in-vitro
Cc1cccc(NC[C@@H]2CCN(c3ncc(C)c(C)n3)C2)n1	253417139	ZRYQWJTXISHIDB-HNNXBMFYSA-N	297.406	2.735	0	50	CFAA	
Fc1ccc(-n2cccn2)c(CN2CCSCC2)c1	215471833	GCINYOXDWVDDRD-UHFFFAOYSA-N	277.368	2.560	0	50	CFAA	
C[C@@H](O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2	219160232	KCYGWRZHCRGSFQ-LLVKDONJSA-N	291.782	2.606	0	50	CFAA	
CCOc1cc(C(=O)N2CCC[C@H]([C@@H](C)N)C2)ccc1C	156295850	JQPHWTCZMUVGNE-HIFRSBDPSA-N	290.407	2.593	0	50	CFAA	
Cc1nn(C(C)(C)C)cc1[C@@H](C)Nc1cnn(C)c1	157304249	UDLSBYVEAIXGFQ-SNVBAGLBSA-N	261.373	2.853	0	50	CFAA	
CCc1cccc(C(=O)N2CCc3cc(F)ccc32)n1	334622986	JQKJSAZWVREIEB-UHFFFAOYSA-N	270.307	2.986	0	50	CFAA	
Cc1nnc([C@@H](C)N2CCO[C@H](c3cccs3)C2)o1	157789856	KKWPWXRCMXQDEZ-KOLCDFICSA-N	279.365	2.574	0	50	CFAA	
C[C@H]1C(=O)N(Cc2cccc(-c3ccccn3)c2)C(=O)N1C	334976357	NYMBLJGTIPRQJU-LBPRGKRZSA-N	295.342	2.531	0	50	CFAA	
CC1(C)[C@H]2CC[C@@H](CCOCCN3CCOCC3)[C@H]1C2	504544542	FPLHEALBGYMFJM-HRCADAONSA-N	281.440	2.798	0	50	CFAA	
CN(C)C(=O)CC[C@@H]1CCCN(c2ccc(Cl)cn2)C1	77437374	BEHRDQJPVFAMEN-LBPRGKRZSA-N	295.814	2.820	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)Cc1ccc(C(N)=O)cc1	214978908	NTPBGOPMSDUEJZ-MRXNPFEDSA-N	283.375	2.764	0	50	CFAA	
CCCNC(=O)c1cc(F)cc(Br)c1	46740874	FHCGRTFMUIQTPR-UHFFFAOYSA-N	260.106	2.728	0	50	CFAA	
CC(C)OCCCNC(=O)c1cccc2c1ccn2C	40308933	PWYMCYZPTUFQMF-UHFFFAOYSA-N	274.364	2.723	0	50	CFAA	biogenic
CCCCn1nnnc1NC(=O)N1CCC(CC)(CC)C1	48351455	NNEFKTJBWUZLGS-UHFFFAOYSA-N	294.403	2.517	0	50	CFAA	
O=C(c1ccc2nccn2c1)N1CCC[C@@H]1c1cccnc1	91973780	CZZPOLWLKVKJQH-OAHLLOKOSA-N	292.342	2.707	0	50	CFAA	
Cc1cccc(C(=O)O)c1N1Cc2ccccc2C1=O	252488762	IYIFUJHPSHXNGH-UHFFFAOYSA-N	267.284	2.854	0	50	CFAA	
Cc1cc(O)ncc1C(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21	253552606	DGEPYOYSAVSADA-YRGRVCCFSA-N	274.364	2.889	0	50	CFAA	
O=S(=O)(c1ccccc1)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@@]41[C@H]4C=C[C@@H](C4)[C@]321	257357171	MLXNOWZZWJVSND-CFKKRLCDSA-N	296.391	2.671	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)N[C@@H](C)CN1CCCC1	534586751	ARQXBMOFZMNELY-ZDUSSCGKSA-N	293.411	2.604	0	50	CFAA	
Cc1ccccc1[C@H](CNC(=O)c1ccn(C)c1C)N(C)C	534656977	PZYPOBCFIFBZGV-KRWDZBQOSA-N	299.418	2.675	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@](N)(Cc2ccccc2)C1	211564700	KCAYXMVPWLDANR-MRXNPFEDSA-N	276.380	2.567	0	50	CFAA	
Cc1cc(O)c(I)cc1Cl	616568233	NWUIKUBMUSAQFC-UHFFFAOYSA-N	268.481	2.959	0	50	CFAA	
CCCCn1nc(C)cc1NC(=O)NCC(F)(F)F	299799831	UDORPPOWQDVKKR-UHFFFAOYSA-N	278.278	2.675	0	50	CFAA	
Brc1ccc(OCc2ccccn2)cn1	127398557	ZTHRCHFCQBOMSD-UHFFFAOYSA-N	265.110	2.818	0	50	CFAA	
CCCc1cc(NCCn2cnc(C)c2C)nc(C)n1	823009660	WMJNZFDWZVVPJL-UHFFFAOYSA-N	273.384	2.663	0	50	CFAA	
c1cc(-c2noc(CC3CC3)n2)cc(-n2ccnc2)c1	545695328	NXXAOGHPRQXKFP-UHFFFAOYSA-N	266.304	2.875	0	50	CFAA	
Cc1nc(N[C@H]2CC[C@H](O)CC2)ccc1Br	273274176	CFUUWCMYFVCHMY-MGCOHNPYSA-N	285.185	2.868	0	50	CFAA	
CCCCc1nnc(NC(=O)N(C)CC(F)(F)F)s1	186527594	HTDVVNZUPJIOSW-UHFFFAOYSA-N	296.318	2.907	0	50	CFAA	
CC(C)(C)c1nnsc1C(=O)Nc1cc(F)ccc1O	170608055	VOAVNVWPHQILRA-UHFFFAOYSA-N	295.339	2.933	0	50	CFAA	
CC[C@H](C)c1ccccc1OCC(=O)N1CCC[C@@H](N)C1	191349249	KNVQWOCLGCEGRH-UONOGXRCSA-N	290.407	2.529	0	50	CFAA	
O=C(O)C1(CN2CCC[C@H]2Cc2ccccc2)CC1	575322859	ZBDCMXGSXPSRIB-AWEZNQCLSA-N	259.349	2.558	0	50	CFAA	
CC(=O)c1cc(C(=O)Nc2nccc(C)n2)ccc1C	194677084	FBBYPJXVPBYFDF-UHFFFAOYSA-N	269.304	2.548	0	50	CFAA	
CCOC1CC(CC(=O)N2CCC3(CCOCC3)CC2)C1	791325482	MOBWUOMVEZWZIM-UHFFFAOYSA-N	295.423	2.611	0	50	CFAA	
OCC1(CNC[C@@H](O)c2ccc3ccccc3c2)CCC1	1614423295	GSQBJMRMTVWASQ-QGZVFWFLSA-N	285.387	2.625	0	50	CFAA	
Cc1nscc1[C@@H](C)NCC1([C@H](O)C(C)C)CC1	1615588889	UKFSXNFBTVGGHR-ZWNOBZJWSA-N	268.426	2.899	0	50	CFAA	
CCNCCOc1ccc(C)cc1Br	16527047	ZPANXGDNCQKAPX-UHFFFAOYSA-N	258.159	2.746	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(c1nc(-c3cccnc3)no1)OC2=O	138158683	JZYICBZIRQMWHK-CVEARBPZSA-N	299.330	2.710	0	50	CFAA	
Cc1nc(N[C@@H]2CCC[C@@H](N)C2)ccc1Br	382449542	LZRDEOHEUMELNV-NXEZZACHSA-N	284.201	2.834	0	50	CFAA	
Cc1ccc(CN2CCC[C@@H](N)C2)cc1Br	164135903	ZZIQMLKSEBGFGJ-GFCCVEGCSA-N	283.213	2.681	0	50	CFAA	
CC(C)NC(=O)c1ccccc1NC(=O)C(C)(C)C	5284723	APGFUYFKZVWAJN-UHFFFAOYSA-N	262.353	2.809	0	50	CFAA	
O=C(/C=C/c1cccs1)n1nnc2ccccc21	5705127	ARJROQMJQMSQNA-BQYQJAHWSA-N	255.302	2.846	0	50	CFAA	
COC(=O)c1ccccc1OC(=O)c1ccccc1OC	12137960	OMCPOTIMXFSZFU-UHFFFAOYSA-N	286.283	2.701	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@@H](O)COC2CCCCC2)C1	16579150	KDIJQKVDTOMHMR-QLFBSQMISA-N	269.429	2.675	0	50	CFAA	
Fc1ccccc1CN1CCN(Cc2cccnc2)CC1	19832134	NUGDJOKGJJVCLX-UHFFFAOYSA-N	285.366	2.539	0	50	CFAA	
O=C(NCCN1CCCCC1)c1ccc(F)cc1Cl	6725535	RLDMBLVAVVNZPA-UHFFFAOYSA-N	284.762	2.695	0	50	CFAA	
Cc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2ccc(F)cc2F)n1	1857713239	MNTHGVMKFIPCSV-COPLHBTASA-N	291.301	2.889	0	50	CFAA	
C[C@H]1OCC[C@@]1(C)NC(=O)CCc1c[nH]c2ccccc12	230105092	MFNQJJGYRHQEMG-SJKOYZFVSA-N	286.375	2.784	0	50	CFAA	
CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O	2168263	NMYWMOZOCYAHNC-GFCCVEGCSA-N	265.309	2.556	0	50	CFAA	in-vitro
Cc1cccc(OCC(=O)Nc2ccc(O)cc2)c1	470704	AHKRWCKVYREMLU-UHFFFAOYSA-N	257.289	2.718	0	50	CFAA	
Cc1c(C)c2cc(Cl)c(OCC(=O)O)cc2oc1=O	2555591	QJVOKUIIBFDAMY-UHFFFAOYSA-N	282.679	2.527	0	50	CFAA	in-vitro
Fc1ccc2oc(N3CCC4(CCNC4)CC3)nc2c1	335593461	CBQVQMHXUSWHLI-UHFFFAOYSA-N	275.327	2.547	0	50	CFAA	
C[C@@H](ONC(=O)Cc1n[nH]c2c1CCCC2)c1ccccc1	812411796	BJQRVTJDPQDDEA-GFCCVEGCSA-N	299.374	2.640	0	50	CFAA	
Cc1cccc([C@@H](CC(=O)O)NC(=O)c2ccc(C)o2)c1	864227472	CFTNMMSXVMYRGM-CYBMUJFWSA-N	287.315	2.842	0	50	CFAA	
O[C@H]1CC2(CCCC2)N(Cc2ccccc2Cl)C[C@H]1O	1875308301	ZFURGRMZJSZCAP-LSDHHAIUSA-N	295.810	2.580	0	50	CFAA	
C=CC(=O)N[C@@H]1CCc2nc(C3CCCCC3)[nH]c2C1	1875374884	IMGXYYFRCDRKNH-GFCCVEGCSA-N	273.380	2.617	0	50	CFAA	
C1=CC[C@@H](CN2CCN(Cc3cccnc3)CC2)CC1	19339212	XBKREKZBXQZROW-MRXNPFEDSA-N	271.408	2.556	0	50	CFAA	
C=CC(=O)N[C@H](C)c1nccc2ccc(OC)cc12	1776003340	KEGYBDRMTJIQGA-SNVBAGLBSA-N	256.305	2.607	0	50	CFAA	
O=C(Nc1ccccc1C(F)(F)F)N1CCCCN1	253426895	BKAVUVRBSGBPKP-UHFFFAOYSA-N	273.258	2.838	0	50	CFAA	
O=C(O)c1coc(COc2cccc(C(F)(F)F)c2)n1	67740529	MMJRDBMVHFBGIK-UHFFFAOYSA-N	287.193	2.971	0	50	CFAA	
C[C@@H](c1ccc(-c2cncc(N)n2)cc1)N1CCCC1	2100548350	YGZKOZKXQPMUDC-LBPRGKRZSA-N	268.364	2.883	0	50	CFAA	
Nc1cc(=N[C@@H]2CCc3ccccc32)[nH]c(C(F)(F)F)n1	2325758949	QEGBMGSTIDTUEG-SNVBAGLBSA-N	294.280	2.599	0	50	CFAA	
O=C(O)[C@H]1C[C@@]12CCCN(Cc1cc3cccnc3o1)C2	2325787116	BXZSLQIWXFQIQO-CZUORRHYSA-N	286.331	2.515	0	50	CFAA	
CN1C(=O)CC[C@@H]1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C	2325865904	UHLYCTYIJQWPSV-MELADBBJSA-N	291.391	2.533	0	50	CFAA	
COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1C	107532	VGBUEHJEPMLIGJ-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
Cc1cc(OCC(=O)N2CCCC2)ccc1Br	210091	PIYKVKASRCDMJP-UHFFFAOYSA-N	298.180	2.759	0	50	CFAA	
COc1ccc(C=O)cc1COc1ccc(C=O)cc1	373470	LPDMLHLDMTXWGI-UHFFFAOYSA-N	270.284	2.899	0	50	CFAA	
CN(C)C[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1	392589	OYIQBJVQPZHJHK-LSDHHAIUSA-N	261.365	2.964	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O	461625	ZLRNOMMOXNXUPS-SNVBAGLBSA-N	295.294	2.742	0	50	CFAA	
O[C@H](COCc1ccc(Cl)cc1)CN1CCCCC1	567958	PTKOMVIMQJNZFY-HNNXBMFYSA-N	283.799	2.703	0	50	CFAA	
CC(C)Oc1cc(NCc2ccncc2)ccc1C(N)=O	340705418	YKWKTJMQJGRJHB-UHFFFAOYSA-N	285.347	2.580	0	50	CFAA	
CCCCNC(=O)Cc1ccc(Br)cc1	2065087	BKAGUFUAAAXMME-UHFFFAOYSA-N	270.170	2.908	0	50	CFAA	
c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2	3883032	KVGUXITYUGRGRV-UHFFFAOYSA-N	279.343	2.776	0	50	CFAA	
C[C@H]1C[C@H](C)CN(CCOc2ccccc2C=O)C1	6701092	ZTEAACLPCHETDX-KBPBESRZSA-N	261.365	2.856	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2n[nH]c3c2CCC3)s1	102759795	OZVLAEVVRHDNJH-UHFFFAOYSA-N	275.377	2.541	0	50	CFAA	
O=C(CNC(=O)C1CCCCC1)Nc1ccc(F)c(F)c1	9950875	KEZPFYQHKGWBEE-UHFFFAOYSA-N	296.317	2.600	0	50	CFAA	
CC(=O)N[C@@H](c1ccc(Cl)cc1)c1cccnc1	21798745	AISSVPVLZZGORM-AWEZNQCLSA-N	260.724	2.961	0	50	CFAA	
CC/N=c1\scc2n1CCc1cc(OC)c(OC)cc1-2	102314285	GQADUCHKPYAKBU-NXVVXOECSA-N	290.388	2.711	0	50	CFAA	
COc1ccc2c(C)cc(N3CCC[C@@H](CO)C3)nc2c1	23634039	BHXDMIJFJZBMHC-CYBMUJFWSA-N	286.375	2.761	0	50	CFAA	
NCCc1cc(N[C@@H](c2ccccc2)c2ccco2)ncn1	67695218	TVQKOHFQDIKCNJ-KRWDZBQOSA-N	294.358	2.772	0	50	CFAA	
COc1ccc(CN(C)CCN(C)C)c2ccccc12	22455393	HBTAUZADCQANJW-UHFFFAOYSA-N	272.392	2.842	0	50	CFAA	
CC(=O)c1cccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c1	20639225	BOTQWJXDDAYMGN-ZIAGYGMSSA-N	291.391	2.767	0	50	CFAA	
Cc1nn(C)c(C)c1CCC(=O)N(C)[C@H](C)c1ccco1	65525734	XTUKPQATAMUTQA-CYBMUJFWSA-N	289.379	2.782	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2sc(C)nc2C)c1CC	1506429628	YEESRIAIJSQIQE-UHFFFAOYSA-N	292.408	2.871	0	50	CFAA	
CCCNC(=O)c1ccc(F)c(Br)c1	38537082	BCVBKPOAPDTVGW-UHFFFAOYSA-N	260.106	2.728	0	50	CFAA	in-vitro
CC(C)CCn1ccc(NC(=O)c2cccnc2S)n1	121704868	SOFNUTUOEQRUCA-UHFFFAOYSA-N	290.392	2.865	0	50	CFAA	
COc1ccc(C(=O)N(C)[C@H](C)c2ccncc2)o1	215677006	MPXVWGWLBCIUPF-SNVBAGLBSA-N	260.293	2.516	0	50	CFAA	
Cc1ncc(NC(=O)CCc2c(C)noc2C)s1	330397279	GQOPDPQBGMJJKT-UHFFFAOYSA-N	265.338	2.628	0	50	CFAA	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C(C)C)N1	36369496	JYDHUPQJWUFVGK-KBPBESRZSA-N	272.348	2.552	0	50	CFAA	biogenic
CC(C)(C)C(=O)[C@H](Cc1ccccc1)n1cncn1	4110226	MVPFPUOLQPAJDC-ZDUSSCGKSA-N	257.337	2.677	0	50	CFAA	
CCCc1ncncc1C(=O)NCC1=CCCCC1	215239892	UFPROMWQEYULCJ-UHFFFAOYSA-N	259.353	2.659	0	50	CFAA	
Cc1ncsc1CNC[C@H]1CCO[C@@H]1C(C)(C)C	328617427	CTBCMPUCWRUXDH-YPMHNXCESA-N	268.426	2.992	0	50	CFAA	
Cc1ccc(-c2ccnc(-c3ccc(N)nc3)n2)c(C)n1	71763995	ZMOHBJRPDZOCDS-UHFFFAOYSA-N	277.331	2.800	0	50	CFAA	
CC(=O)c1c[nH]ccc1=NC(=O)CC1=CCCCC1	330968778	ATPOBQTZSXETOJ-UHFFFAOYSA-N	258.321	2.535	0	50	CFAA	
C[C@H](c1ccncc1)N(C)Cc1cnn(C)c1C1CC1	71746046	LCTKHEUPCMJBRW-GFCCVEGCSA-N	270.380	2.886	0	50	CFAA	
CCOC(=O)c1nc(Cl)c2cc(C)ccc2n1	36075753	NZKXQPUEYVPGPX-UHFFFAOYSA-N	250.685	2.768	0	50	CFAA	
CC[C@@H](C)CCC(=O)N1CC(=O)Nc2cc(C)cnc21	367480273	IXCHMJGVPFDZHK-SNVBAGLBSA-N	275.352	2.501	0	50	CFAA	
O=C(Nc1ccccc1OC1CCCC1)[C@H]1C[C@H]1C(=O)O	262565710	BITQHKJMXASXQC-NWDGAFQWSA-N	289.331	2.667	0	50	CFAA	
FC1(F)CCN(Cc2cnc(N3CCCC3)s2)CC1	215981275	ZAWHXHCZTOKTHT-UHFFFAOYSA-N	287.379	2.974	0	50	CFAA	
CC(C)(CNC(=O)N[C@H]1CC12CCOCC2)C1=CCCC1	333166930	IMARTZOHXRIJEA-AWEZNQCLSA-N	292.423	2.991	0	50	CFAA	
CCc1cnc(C)nc1-c1ccnc2c1ccn2C	72417949	VBAKPEAAWFAXGN-UHFFFAOYSA-N	252.321	2.901	0	50	CFAA	
Cc1ncc(-c2ccc(NC(=O)CC[C@@H]3CCNC3)cc2)o1	261745789	GYSXBDGCFUVGPP-CYBMUJFWSA-N	299.374	2.978	0	50	CFAA	
CCC(CC)CN1CCC(N2CCSCC2)CC1	32587114	YGEFNRBLVXSIIU-UHFFFAOYSA-N	270.486	2.936	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](c2ccccc2)CC1	262656106	STBMMMVONFOVMO-RBSFLKMASA-N	287.359	2.503	0	50	CFAA	
COc1ccccc1C(=O)Nc1c[nH]nc1-c1ccccn1	157008154	NEGXITGDNAEALF-UHFFFAOYSA-N	294.314	2.733	0	50	CFAA	
Cc1nc(C[C@@H]2CCCN(c3nc4ccccc4o3)C2)no1	240555661	GXATWOQSOOXGPR-LBPRGKRZSA-N	298.346	2.978	0	50	CFAA	
NC(=O)CCCC/C=C1\C(=O)O[C@@H]1CCc1ccccc1	219810800	XWRBNJBEHUJLPT-KQGZCTBQSA-N	287.359	2.517	0	50	CFAA	in-vitro
c1cc(CN2CCCC[C@@H]2CCN2CCOCC2)cs1	77319725	OFRSLNMWKUAHLF-MRXNPFEDSA-N	294.464	2.825	0	50	CFAA	
Cc1ccc(F)cc1C(=O)N1CCC[C@@H](n2cccn2)C1	335646255	BECWVGBZSPPFMQ-CQSZACIVSA-N	287.338	2.808	0	50	CFAA	
Cc1nc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)oc1C	335815676	JEYZCFCUSXRMSX-LSDHHAIUSA-N	290.338	2.738	0	50	CFAA	
COc1ccccc1[C@H]1CCCN1c1ccnc(C(N)=O)c1	132093813	VWXOUOAWTLGNOO-OAHLLOKOSA-N	297.358	2.531	0	50	CFAA	
Cc1ccc(C(=O)N2CCO[C@@H](c3cccnc3)C2)s1	223787318	BHVRRPHKFZISKA-CYBMUJFWSA-N	288.372	2.665	0	50	CFAA	
Cc1nnc(N2CCO[C@H](c3ccc(F)cc3Cl)C2)o1	286760094	HLOZVSNWFZRCSV-LBPRGKRZSA-N	297.717	2.748	0	50	CFAA	
CCn1cc(CN(C)Cc2cccc(F)c2OC)c(C)n1	426387230	HROCNFXGDQNOKM-UHFFFAOYSA-N	291.370	2.991	0	50	CFAA	
Nc1nccc(-c2cnc(-c3cccs3)s2)n1	221621100	VVECACOBAVJWBM-UHFFFAOYSA-N	260.347	2.911	0	50	CFAA	
CC1(O)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1	177735576	OBSUEGWTBVFHQO-UHFFFAOYSA-N	296.370	2.736	0	50	CFAA	
Cc1nc(C)c(C)c(NCCCOc2cccnc2)n1	91708098	KSHSBJDHKTUMOI-UHFFFAOYSA-N	272.352	2.678	0	50	CFAA	
CCCCSc1nc(N)cc(NC[C@@H]2CCCCO2)n1	95358298	KUIGLZBZWMGIES-NSHDSACASA-N	296.440	2.932	0	50	CFAA	
Cc1ccc(Cl)c(C)c1NC(=O)NC[C@@H]1CCCN1	96150895	LVPJDAXQGLIOHF-NSHDSACASA-N	281.787	2.830	0	50	CFAA	
CCCc1nnc(NC[C@@H](C)n2nc(C)cc2C)o1	95370789	GADHECCUYSYVCC-LLVKDONJSA-N	263.345	2.509	0	50	CFAA	
CC(C)C[C@@]1(C)NC(=O)N(c2ccc(F)cc2)N1	334161110	TYSSYMLHCXCWBB-ZDUSSCGKSA-N	251.305	2.622	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](CN2CCCCCC2)C1	245856871	OZXZKMGSNLISSF-PMPSAXMXSA-N	278.440	2.757	0	50	CFAA	
Cc1noc([C@@H]2CCCCN2Cc2cn3ccccc3n2)n1	244795716	RMHYVNPIVWBBJQ-AWEZNQCLSA-N	297.362	2.753	0	50	CFAA	
NC(=O)c1cc(Br)ccc1C(F)(F)F	242722842	XWXHGJXJNAXKNP-UHFFFAOYSA-N	268.032	2.567	0	50	CFAA	
Cc1nc(CC(=O)N(C)CCC[C@@H]2CCCO2)c(C)s1	252481179	CIFFMHBQABXWTK-CYBMUJFWSA-N	296.436	2.720	0	50	CFAA	
COc1ccc([C@H]2CCN(c3nnc(C)o3)C2)cc1F	624741909	YNVPRXRPDVFAIT-NSHDSACASA-N	277.299	2.520	0	50	CFAA	
Cc1cc(C2OCCO2)c(C)cc1CN[C@@]1(C)CCOC1	1414093465	ZYLQJWCKZJWKLF-KRWDZBQOSA-N	291.391	2.617	0	50	CFAA	
CCn1nc(C)c([C@H](C)Nc2ncc(F)c(OC)n2)c1C	952868447	OUFUOYGJKVEXBE-QMMMGPOBSA-N	293.346	2.631	0	50	CFAA	
CC1CN(C(=O)c2ccc3nc([C@@H]4CCCO4)oc3c2)C1	1553599639	XVIBLFQLFWJACF-ZDUSSCGKSA-N	286.331	2.771	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCCc1nc2ccccc2[nH]1	1506404222	GMVVPRBTHCRVBG-CYBMUJFWSA-N	297.406	2.543	0	50	CFAA	
COc1cc(NC(=O)c2c(F)cccc2OC)ccc1O	798100662	FCBPZHLZSFRUMI-UHFFFAOYSA-N	291.278	2.801	0	50	CFAA	
Cc1ccc(OC[C@@H](O)COCc2ccco2)cc1F	193439053	WTYUSNONHXJZQH-LBPRGKRZSA-N	280.295	2.684	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@@H]1CCCO[C@@H]1C	668283766	XFRGFIVAZSMQIU-VXGBXAGGSA-N	291.347	2.755	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)c2conc2C)C1	585131020	JGUOBJFCRGQZMT-LLVKDONJSA-N	268.382	2.731	0	50	CFAA	
CC(C)C[C@H](NC(=O)COc1ccon1)c1ccccc1	1615550948	QOTGHEMRSVERBP-AWEZNQCLSA-N	288.347	2.957	0	50	CFAA	
Cc1cnc(NCCCOC2CCCC2)nc1N(C)C	1529151833	FUHNVDOCCHEAIO-UHFFFAOYSA-N	278.400	2.612	0	50	CFAA	
C[C@H](Sc1ccc(Cl)cn1)C(=O)NCC(F)(F)F	119764299	BCWTXHQNTZYQIZ-LURJTMIESA-N	298.717	2.894	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2ccc(C(=O)O)cc2C1	8569657	WUVSWGUHNFPCCI-UHFFFAOYSA-N	263.293	2.636	0	50	CFAA	in-vitro
Cc1ncc(Cl)c(NCCC2(O)CCCC2)n1	1772703875	KHEDIEADRWMJQK-UHFFFAOYSA-N	255.749	2.546	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1ccc(-c3cc[nH]n3)cc1)C2	1772814761	AFQKBEGADUPASB-YOEHRIQHSA-N	281.359	2.949	0	50	CFAA	
O=c1[nH]c2cc(C(F)(F)F)cc(Br)c2[nH]1	35856360	MWJMZNFWRMPROD-UHFFFAOYSA-N	281.031	2.638	0	50	CFAA	in-vitro
CCOC(=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1	5809773	OYIRYYMFKGTFJE-AWEZNQCLSA-N	291.347	2.741	0	50	CFAA	
C[C@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C	5954712	XJKPZBQMOYTSPX-KNXALSJPSA-N	279.380	2.509	0	50	CFAA	biogenic
CCc1c(C)[nH]c2c(-c3ccccc3)c(C)nn2c1=O	13115126	TYZOMOPJLSMDJB-UHFFFAOYSA-N	267.332	2.869	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)o1	16606083	SOKRTSHEIRANJY-UHFFFAOYSA-N	298.386	2.589	0	50	CFAA	
O=C1C[C@@H](c2ccc(-c3ccc4c(n3)CCC4)cc2)CN1	1875245948	ULEAMPXWHGBMJD-OAHLLOKOSA-N	278.355	2.841	0	50	CFAA	
O=S(=O)(NCCc1ccc(Cl)cc1)c1ccccc1	36081	KIDFLXCNWLKSRW-UHFFFAOYSA-N	295.791	2.861	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@@H]1CCC[C@H](N)C1	237097802	NAOMCFQAPYTBED-MFKMUULPSA-N	298.789	2.955	0	50	CFAA	
C[C@@H]1CCC[C@@H](C(=O)Nc2cnn(C[C@H]3CCCO3)c2)C1	363252562	ZDBIHHHBWRKCNN-UMVBOHGHSA-N	291.395	2.827	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccccc2Cl)CC[C@@H]1C(=O)O	261645386	XLHYOGNNKIETCP-ZJUUUORDSA-N	281.739	2.523	0	50	CFAA	
CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C	837143638	CDPPNLRJBIEEEJ-ZIAGYGMSSA-N	276.380	2.776	0	50	CFAA	
O=S(=O)(c1ccc(Cl)cc1F)N1CCCSC1	952877349	OJONCBNIYKNILD-UHFFFAOYSA-N	295.788	2.564	0	50	CFAA	
O=C(O)[C@@H](NCc1ccc(Cl)cc1)c1cscn1	1875339782	YLBCOWUCZMSXTG-NSHDSACASA-N	282.752	2.712	0	50	CFAA	
COc1ccc2nc(C(=O)O)ccc2c1Br	1875391501	HNHQAZLIYMWQHZ-UHFFFAOYSA-N	282.093	2.704	0	50	CFAA	
OC1([C@@H](N[C@@H]2CCc3c[nH]nc3C2)c2ccccc2)CCC1	1775987140	CRSSCQGMTNHFIF-WBVHZDCISA-N	297.402	2.513	0	50	CFAA	
CC[C@@H](NC(=O)[C@H]1C[C@H](n2cnnc2)C1)C1CCCCC1	1776005326	CTTUWOWNSYWGQH-RBSFLKMASA-N	290.411	2.704	0	50	CFAA	
CN=c1ccc(NC(=O)Nc2cccc(Cl)c2)c[nH]1	380976098	ZBRIHZLHOYXRTR-UHFFFAOYSA-N	276.727	2.843	0	50	CFAA	
COc1cccc(CNCc2ccc3c(c2)OCO3)c1	200703	JGHIAUKWFDEKRG-UHFFFAOYSA-N	271.316	2.714	0	50	CFAA	in-vitro
O=C(Nc1ccccn1)C(C(F)(F)F)C(F)(F)F	2285514	TUKGNSMAIFEYRI-UHFFFAOYSA-N	272.148	2.761	0	50	CFAA	biogenic
CCCN1C(=O)O[C@@](C)(Cc2ccccc2)[C@]1(C)O	4686480	RTDDYOVVLFRADB-GJZGRUSLSA-N	263.337	2.559	0	50	CFAA	
CCOC(=O)CCc1ccccc1CCC(=O)OCC	43198745	APPRDRFMHWLMLZ-UHFFFAOYSA-N	278.348	2.678	0	50	CFAA	
Cc1cccc(N2N=C([C@H]3CCOC3)CC2=O)c1Cl	899361711	BMVZJFNTLMBXLV-JTQLQIEISA-N	278.739	2.778	0	50	CFAA	
Cc1c(C(=O)O)sc2sc(C(=O)O)c(C)c12	125549	JARLNIWLMPUVAR-UHFFFAOYSA-N	256.304	2.976	0	50	CFAA	
O=C(NCc1ccccc1F)NC1CCCCC1	171075	GORAMXDRHWVNMZ-UHFFFAOYSA-N	250.317	2.958	0	50	CFAA	
N=C(NC(=O)c1ccccc1)N1N=CC[C@@H]1c1ccccc1	217431	YVPAOEODYHPGLH-OAHLLOKOSA-N	292.342	2.784	0	50	CFAA	
O=C(O)C[C@H](NC(=O)Cc1ccccc1)c1ccccc1	332621	URKWJOAJRKPEFW-HNNXBMFYSA-N	283.327	2.561	0	50	CFAA	
Cc1cccc2c1nc(-c1ccccc1)n1nnnc21	439316	JADLDVCEEQBBDH-UHFFFAOYSA-N	261.288	2.648	0	50	CFAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2c1ncnc2cccc(F)c12	2356133896	KRNXSLRTGIWBJZ-GDNZZTSVSA-N	287.338	2.651	0	50	CFAA	
CCC(=O)NCCCc1nc2ccccc2n1CC	2601776	ZONPNKZRIOCOSQ-UHFFFAOYSA-N	259.353	2.515	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cncs1)C2	2356154323	QSCKJKGSAFJGRP-TZMCWYRMSA-N	280.393	2.564	0	50	CFAA	
Cc1cc(-c2nnc(SCC(=O)C(C)(C)C)o2)no1	4434287	RCIVIDGSSIWFKP-UHFFFAOYSA-N	281.337	2.740	0	50	CFAA	
CC(=O)CCC1(CCC(C)=O)C(=O)CC(C)(C)CC1=O	4828186	AMVCKOMQDJFMMC-UHFFFAOYSA-N	280.364	2.669	0	50	CFAA	
O=C(Nc1ccccc1)C(=S)NCCc1ccccc1	6690937	JQYIBIYMXFQJGZ-UHFFFAOYSA-N	284.384	2.785	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccccc2C(=O)N(C)C)c1	6729078	YZQAXIGGTZBOTR-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
O=C(CCC1CCC1)N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2	133897392	QHBUQVFFZOYWAB-YUELXQCFSA-N	263.381	2.641	0	50	CFAA	
CC1=C[C@H](C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1	100529325	ALNZXRYEMSIDLM-IACUBPJLSA-N	255.317	2.778	0	50	CFAA	
Cc1nc2[nH]c(C)c(Cc3ccc(C(C)C)cc3)c(=O)n2n1	100131683	IMGIZGNHESANPX-UHFFFAOYSA-N	296.374	2.749	0	50	CFAA	
CCCc1nc(C(=O)N2CC[C@@](C)(O)[C@@H](CC)C2)cs1	67472960	HZZGCVFXCAORPD-XHDPSFHLSA-N	296.436	2.719	0	50	CFAA	
Cc1cc2c(cc1NC(=O)[C@]1(C)C[C@H]3CC[C@H]1O3)OCO2	249555358	LPHCAPKIVPUEEJ-QSGSBWRWSA-N	289.331	2.620	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cccs1	249700018	XEOLJAKNIMBNBW-CHWSQXEVSA-N	278.421	2.837	0	50	CFAA	
Cc1cnccc1C(=O)Nc1ccc(Cn2cccn2)cc1	471727275	PPNFLGDZHOIPAD-UHFFFAOYSA-N	292.342	2.887	0	50	CFAA	
CC(=O)Nc1cc(C)c(I)c(C)c1	4813879	WTOKEXXZQHNVSU-UHFFFAOYSA-N	289.116	2.866	0	50	CFAA	
Cc1cnccc1NC(=O)N1CCSC(C)(C)C1	122098263	AKAFAHBDPBLUJJ-UHFFFAOYSA-N	265.382	2.749	0	50	CFAA	
COc1ccc(-c2cncc(C(=O)O)n2)cc1Cl	216103584	VSKCCRSCCCBWIW-UHFFFAOYSA-N	264.668	2.504	0	50	CFAA	
O=C(c1ccc2nc[nH]c2c1)N1CCC[C@H](OCC2CC2)C1	364450650	XTSRBQVNPKOHOD-AWEZNQCLSA-N	299.374	2.594	0	50	CFAA	
Fc1ccc2[nH]c([C@H]3CCCN3Cc3c[nH]cn3)nc2c1	77321716	FRVDVEYJNJDVKS-CQSZACIVSA-N	285.326	2.762	0	50	CFAA	
CC(C)n1ccnc1CN[C@H]1CCc2ccccc2OC1	367220124	RCTLFLGFZFKNJT-HNNXBMFYSA-N	285.391	2.947	0	50	CFAA	
Cn1nnnc1CN1CCC[C@H]1c1cccc2ccccc12	371488917	WUNANNUCYGKRAP-INIZCTEOSA-N	293.374	2.700	0	50	CFAA	
CC(C)(C)c1cnc(CN2C[C@@H]3CCCN[C@@H]3C2)s1	334246718	IQFNSJAQUXCPPI-NWDGAFQWSA-N	279.453	2.624	0	50	CFAA	
COc1ccc(F)c(F)c1CN(C)[C@H](C)c1ccncn1	215368244	CPAXCZRADXWOBK-SNVBAGLBSA-N	293.317	2.956	0	50	CFAA	
CCn1ncc([C@@H](O)C(Cl)(Cl)Cl)c1C	74934399	JBFACOWCLFHDTF-SSDOTTSWSA-N	257.548	2.615	0	50	CFAA	
O=C(CCc1ccco1)N1CCC[C@H]1c1ccccn1	72408288	QQNJGLGYEDFGOZ-HNNXBMFYSA-N	270.332	2.971	0	50	CFAA	
COCCOc1cc(Br)c(Cl)cc1N	95494778	QZKLYPSJSIMELL-UHFFFAOYSA-N	280.549	2.710	0	50	CFAA	
CCCCn1ccnc1[C@H]1CCCN(C(=O)CC)C1	95360378	WFAZMBZFQPRRHQ-ZDUSSCGKSA-N	263.385	2.799	0	50	CFAA	
CCc1nn(C)c(Cl)c1CN(CC)C[C@@H]1CCCO1	92406854	HZSXUJASDVFSLB-NSHDSACASA-N	285.819	2.637	0	50	CFAA	
CCc1ncc(C(=O)N[C@H](C)C2=CCCCC2)cn1	95351982	ILGVJWBMRRHXCH-LLVKDONJSA-N	259.353	2.658	0	50	CFAA	
C[C@@H]1CN(C/C=C/c2ccc(F)cc2)CC[C@]1(C)O	91951990	NTTHCNGMLZAIPS-DNKIIHMASA-N	263.356	2.932	0	50	CFAA	
O[C@]1(c2ccccc2)CCN(CCCc2ccco2)C1	244602108	DXPQVKYKVPRUCH-QGZVFWFLSA-N	271.360	2.806	0	50	CFAA	
COc1ccc(CCCC(=O)NCC[C@H]2CCOC2)cc1	344261466	GCZAPPDFSLBJGJ-HNNXBMFYSA-N	291.391	2.561	0	50	CFAA	
CCC(CC)n1nc(C(=O)Nc2nnc(C)s2)cc1C	182910449	ITMOVAHOCYKURM-UHFFFAOYSA-N	293.396	2.965	0	50	CFAA	
OCc1c(F)ccc(Br)c1Br	263623846	LEWOZJXFWAMFSG-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
Clc1ccc(C2(CN[C@@H]3CCOC3)CC2)cc1	534633021	GCFIIRVASZOBSL-CYBMUJFWSA-N	251.757	2.750	0	50	CFAA	
CCOCCC(=O)NCc1ccc2sccc2c1	291127491	DXJKBOLIWGPHSP-UHFFFAOYSA-N	263.362	2.944	0	50	CFAA	
C[C@@H](CCn1cccn1)N1CCCC2(CCOCC2)C1	584890790	ACXJLPPLGNWKOU-HNNXBMFYSA-N	277.412	2.554	0	50	CFAA	
COC(=O)c1cc(Br)cc2[nH]cc(C=O)c12	71654918	QHWNNYFXPVHHHP-UHFFFAOYSA-N	282.093	2.530	0	50	CFAA	in-vitro
CCOC(=O)c1cc(Br)cc2cn[nH]c12	89197240	WLNULTCILZONRU-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	in-vitro
COC[C@H](O)CCNC1c2ccccc2-c2ccccc21	170071240	NSQZACYKEVCJHZ-CYBMUJFWSA-N	283.371	2.743	0	50	CFAA	
CC(C)Oc1ccccc1CN1CC[S@](=O)[C@H](C)[C@H]1C	170633675	CVMOKLJWWGKBBP-JZKQVHKSSA-N	295.448	2.815	0	50	CFAA	
CC[C@H](NC(=O)c1coc(SC)c1)[C@H](O)C(C)C	585131761	FSDJEFSGHRNKHQ-CMPLNLGQSA-N	271.382	2.527	0	50	CFAA	
Oc1ccc2nc(CN3CC[C@H](c4cccnc4)C3)oc2c1	1615053627	KFMOSVIVDGIOTD-ZDUSSCGKSA-N	295.342	2.918	0	50	CFAA	
Cc1ncccc1CNC[C@@H]1OCCc2sc(F)cc21	1615542052	XITKGKWGXSLPIC-ZDUSSCGKSA-N	292.379	2.994	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2cc(C)nc(C)c2)c1C	1506427592	NXXPYDIEAPYPNK-UHFFFAOYSA-N	272.352	2.555	0	50	CFAA	
CCC1(CC)CN(C(=O)[C@H]2CCC[C@@H](C(=N)O)C2)C1	332030948	VYBJPLNKLQVCCT-NEPJUHHUSA-N	266.385	2.977	0	50	CFAA	
CC(C)(O)CN1CCC(COc2ccccc2)CC1	264476603	TUMBNWIRTDQNPR-UHFFFAOYSA-N	263.381	2.548	0	50	CFAA	
O=C1CCCCCN1Cc1nc(-c2cccs2)no1	19222676	FNNNXMQUHHRFCR-UHFFFAOYSA-N	277.349	2.701	0	50	CFAA	
CCNC(=S)Nc1ccc(N(CC)CC)cc1	13799019	XXAJYENTDVYJAB-UHFFFAOYSA-N	251.399	2.839	0	50	CFAA	
Cc1cc(O)ccc1N1C(=O)c2ccccc2C1=O	13856550	FMEGOABFUKNNOD-UHFFFAOYSA-N	253.257	2.501	0	50	CFAA	
Cc1ccc(CC(=O)NCc2ccccn2)cc1C	16650593	CWINFKIZLNRFEN-UHFFFAOYSA-N	254.333	2.557	0	50	CFAA	
CC(=O)c1ccc(NC(=O)Nc2ccncc2)cc1	17352736	BOVUJPIFTBVJAC-UHFFFAOYSA-N	255.277	2.928	0	50	CFAA	
CC(=O)O[C@H](C(=O)N[C@@H]1CCC[C@@H](C)C1)c1ccccc1	19799990	FOOUQJPMSLWYKT-WQVCFCJDSA-N	289.375	2.986	0	50	CFAA	
CCCn1nccc1C(=O)N[C@@H](C)c1ccncc1CC	613249020	ZEELUSVLEGFPDW-LBPRGKRZSA-N	286.379	2.742	0	50	CFAA	
O=C(Nc1cncc(F)c1)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21	626848198	KQADCWCBTWZEJW-RBSFLKMASA-N	268.291	2.745	0	50	CFAA	
CCC(=O)NC1CCN(C(=O)C[C@H]2CCCC[C@@H]2C)CC1	947267038	LBYLYKQMOOVVGD-UONOGXRCSA-N	294.439	2.720	0	50	CFAA	
COC(=O)c1nn(C[C@@H]2CC[C@@H](F)C2)c(C)c1Cl	1875280997	KLRHRBKKOXZMMN-RKDXNWHRSA-N	274.723	2.770	0	50	CFAA	
Cc1cccc(C(=O)Nc2c(C)nn(C(F)F)c2C)n1	1875252127	BHYXABXJXJACNG-UHFFFAOYSA-N	280.278	2.851	0	50	CFAA	
O[C@@H]1CC[C@H]2CN(c3ccnc(Cl)c3)CC[C@@H]2C1	1875265624	AIHUXXLSAIPTJC-NTZNESFSSA-N	266.772	2.722	0	50	CFAA	
O=C(N[C@@H]1CCC[C@@H]1n1ccnc1)c1[nH]cc2c1CCCC2	1875396541	LPRWMWNLYJDKNK-CABCVRRESA-N	298.390	2.614	0	50	CFAA	
N=c1cc(-c2ccc([C@@]34CCC[C@H]3C4)cc2)nc[nH]1	1875304491	LXLUFRCISZHRRQ-BBRMVZONSA-N	251.333	2.998	0	50	CFAA	
CN(c1cc(C(=O)N2CC[C@@H]3C[C@H]32)ccn1)C1CCCC1	1875313400	MUAUKWOYLNCOEL-IUODEOHRSA-N	285.391	2.695	0	50	CFAA	
COc1c(F)cc2nc(NC(=O)C3CC3)sc2c1F	1875324175	KPCZFDHVAZEPIR-UHFFFAOYSA-N	284.287	2.932	0	50	CFAA	
CCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1	19536962	BAVSZUFIAQAWPW-UHFFFAOYSA-N	272.314	2.843	0	50	CFAA	
Cc1cc(NC(=O)NC(C)(C)CC(=O)OC(C)(C)C)no1	1775993542	FDELAMCNGHZVFP-UHFFFAOYSA-N	297.355	2.615	0	50	CFAA	
O[C@@H](Cn1ccnc1)c1ccccc1C(F)(F)F	139730267	DDUPHPFKJFVXCR-NSHDSACASA-N	256.227	2.636	0	50	CFAA	
CC1(C)CN(C(=O)CC2CCNCC2)c2ccccc21	646222054	SVDMHNIZXYFHKF-UHFFFAOYSA-N	272.392	2.701	0	50	CFAA	
COC(=O)c1ccc(OC(=O)c2ccccc2)cc1	2986611	YKHLWWUNXPXTQJ-UHFFFAOYSA-N	256.257	2.692	0	50	CFAA	
Brc1ccc2ncnc(N3CCCC3)c2c1	37963	DQAGMMVQSJLWEC-UHFFFAOYSA-N	278.153	2.993	0	50	CFAA	
O=C(CSc1ncccn1)Nc1ccc(F)c(Cl)c1	101247	VOUKQBVTFOAUNJ-UHFFFAOYSA-N	297.742	3.000	0	50	CFAA	
Nc1nnc(CSCc2ccc(F)cc2)s1	183409	RVDXIJIAKMLTCW-UHFFFAOYSA-N	255.343	2.693	0	50	CFAA	
COC(=O)[C@@H](C(=O)Nc1ccccc1C)C1CCCC1	312786	WHEWPLVRGNUGKG-CQSZACIVSA-N	275.348	2.913	0	50	CFAA	
O=C(NCc1ccccc1F)Nc1ccc2c(c1)OCO2	609556	DVYRBQRXHPLODW-UHFFFAOYSA-N	288.278	2.876	0	50	CFAA	
CC(=O)Nc1cccc(NC(=O)c2ccc(C)o2)c1	1055458	OIHPGQFZMVYNCE-UHFFFAOYSA-N	258.277	2.799	0	50	CFAA	
O=C(N[C@H](C(=O)O)C1CCCCC1)OCc1ccccc1	2556689	CUSYTUPJAYLNFQ-AWEZNQCLSA-N	291.347	2.946	0	50	CFAA	in-vitro
COc1ccc(CCNCc2ccc3c(c2)OCO3)cc1	2901458	MNGRPFMUVPRVMJ-UHFFFAOYSA-N	285.343	2.756	0	50	CFAA	
O=C(NCC1CCCCC1)C(=O)Nc1ccc(Cl)cc1	4858063	OVOFXORLQWBXIU-UHFFFAOYSA-N	294.782	2.975	0	50	CFAA	
CC(=O)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1	6700880	ILAIUHOVWPKDJK-UHFFFAOYSA-N	297.310	2.685	0	50	CFAA	
O=C(O)CN(C(=O)c1cc(Cl)sc1Cl)C1CC1	223862031	CQAIEKORFIPTQK-UHFFFAOYSA-N	294.159	2.744	0	50	CFAA	
O=C(CCC1CCC1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2	246151379	QHBUQVFFZOYWAB-NWANDNLSSA-N	263.381	2.641	0	50	CFAA	
COc1cc2ccccc2cc1C(=O)NC[C@H]1CCCO1	9457623	OPSFEATVFPIRNP-CQSZACIVSA-N	285.343	2.757	0	50	CFAA	
Cc1nn(C)c(C)c1-c1ccnc(N(C)Cc2ccco2)n1	55326356	YPGOTMXOVWQHTI-UHFFFAOYSA-N	297.362	2.723	0	50	CFAA	
CC(C)(C)c1ccc(OCc2nnc3n2CCOC3)cc1	280514507	DHMRAVXMUGIUHJ-UHFFFAOYSA-N	287.363	2.685	0	50	CFAA	
COc1ccc(-n2cc(Br)ccc2=O)cc1	113199642	HBKACDDOQHEUKV-UHFFFAOYSA-N	280.121	2.609	0	50	CFAA	
CCn1c(-c2cc(Cl)ccc2Cl)n[nH]c1=O	65381992	BVDBEUMAKIKVIR-UHFFFAOYSA-N	258.108	2.565	0	50	CFAA	
CNC(=O)CCc1ccc(NC(=O)c2ccccc2C)cc1	66197187	PMKKLHZIARPMAW-UHFFFAOYSA-N	296.370	2.926	0	50	CFAA	
CCN(CC)C[C@@H](C)NCc1nc2ccc(C)cc2[nH]1	67871635	JHPSYOLRMPCJHF-CYBMUJFWSA-N	274.412	2.691	0	50	CFAA	
COCCNC(=O)CCc1cccc2ccccc12	67338898	MXBKFKMZOZVSMN-UHFFFAOYSA-N	257.333	2.535	0	50	CFAA	
OCc1ccc(OCc2nccn2-c2ccccc2)cc1	252488098	IJMBYDHYBMZROE-UHFFFAOYSA-N	280.327	2.944	0	50	CFAA	
O=C(O)C[C@H](c1cccs1)N1Cc2ccccc2C1=O	3855978	FKKXLSKCQNNMAL-GFCCVEGCSA-N	287.340	2.920	0	50	CFAA	
COC[C@@H]1CCCN1Cc1csc(C(C)=O)c1	214996204	PULUWLXDQXUTOF-LBPRGKRZSA-N	253.367	2.562	0	50	CFAA	
Cn1ccc2c(-c3cc(C(=O)NC4CC4)ccn3)ccnc21	72163555	NSVFQMGNEITKMA-UHFFFAOYSA-N	292.342	2.528	0	50	CFAA	
CCN(Cc1ccccc1Cl)C[C@@H]1CCCN1	32553310	AANCKFUNMLPWDP-ZDUSSCGKSA-N	252.789	2.914	0	50	CFAA	
COC(=O)c1cc(C)nc(-c2cccc3cccnc23)n1	32573341	LGABCDFBBODQEW-UHFFFAOYSA-N	279.299	2.787	0	50	CFAA	
Nc1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]	218717916	NSDADRWXGNPBNW-UHFFFAOYSA-N	256.130	2.831	0	50	CFAA	
C[C@H]1CC(CCSCc2nc(N)nc(N)n2)C[C@H](C)C1	153278255	YQRXXBZBECSGEC-NXEZZACHSA-N	295.456	2.732	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)N1CCC[C@H](C)C1	72433279	SLFWQFAHTOLBHI-QWHCGFSZSA-N	277.364	2.721	0	50	CFAA	
CCNc1cc(C)ccc1NC(=O)[C@@H]1C[C@H]1c1cnn(C)c1	456031011	SCNPFKZKJRIWKH-UONOGXRCSA-N	298.390	2.903	0	50	CFAA	
C[C@H](Cc1cnccn1)N(C)CC(C)(C)N1CCCCC1	216418848	XBVHARPJTMILNS-OAHLLOKOSA-N	290.455	2.604	0	50	CFAA	
CSc1nc(C(=O)N(C)Cc2c(C)noc2C)cs1	223923670	FLXKCGFAIDBPIA-UHFFFAOYSA-N	297.405	2.742	0	50	CFAA	
Cc1noc([C@H]2CCCN2c2nc(C)nc3c2CCCC3)n1	286362585	KYLKMLUNBQQORD-CQSZACIVSA-N	299.378	2.697	0	50	CFAA	
NCc1cc(-c2ccc(Br)cc2Cl)n[nH]1	135058929	LYNQJHMFTLKWTJ-UHFFFAOYSA-N	286.560	2.951	0	50	CFAA	
O=C(NCC1CCCCC1)[C@@H]1CCCN1Cc1ccc[nH]1	225567560	WEQVVJHNHPRLFH-INIZCTEOSA-N	289.423	2.676	0	50	CFAA	
Cc1cccc2cc(C(=O)N3CCSCC3)oc12	140433418	LNGKLXBMNYKPOT-UHFFFAOYSA-N	261.346	2.930	0	50	CFAA	
CC(C)Cn1c(CN)nnc1SCC[C@@H]1CC1(F)F	426623020	PZOYMVCZHUPFPN-SECBINFHSA-N	290.383	2.530	0	50	CFAA	
Fc1c(I)ccnc1C(F)(F)F	238565270	JWQSATMEOMNOBQ-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
COc1ccc(Cl)cc1-c1nc([C@H]2CCOC2)no1	96149789	WKWPGHVFPQULEZ-QMMMGPOBSA-N	280.711	2.903	0	50	CFAA	
Cc1ccc2nc(C(=O)N(C)Cc3ccoc3)cn2c1	91562754	LEZWVBGWOXDUSY-UHFFFAOYSA-N	269.304	2.508	0	50	CFAA	
CC(=O)c1cccc(-c2ccc(C(N)=O)s2)c1F	96139943	FAHMRDXBCNJYFT-UHFFFAOYSA-N	263.293	2.856	0	50	CFAA	
CC(C)(C)c1nnc(N2CCOC3(CCCC3)C2)o1	95385536	MZHONHSRIPHLGN-UHFFFAOYSA-N	265.357	2.517	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)C1(c2ccc(Cl)cc2)CC1	1074609747	GZZWKWUENUXFEO-BFHYXJOUSA-N	291.778	2.665	0	50	CFAA	
C1[C@@]23[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]8[C@@H]([C@@H]9[C@H]%10[C@@H]8[C@@H]8[C@H]7[C@@H]5[C@H]5[C@@H]4[C@@H]([C@@H]%10[C@H]85)[C@]192)[C@@H]63	257358013	RGNFTHUHPFDOKG-BQGDTQSOSA-N	272.391	2.604	0	50	CFAA	
CCCc1nnsc1C(=O)N[C@H](CC)c1nccs1	534671565	RVSYQQRKJSNSRK-MRVPVSSYSA-N	296.421	2.828	0	50	CFAA	
Fc1ccc(Br)c(Br)n1	263624228	OMRKFBHQDMTIMX-UHFFFAOYSA-N	254.884	2.746	0	50	CFAA	
Nc1ncc2c(Cl)c(Br)ccc2n1	261507282	HDCHKLGREZJHMC-UHFFFAOYSA-N	258.506	2.628	0	50	CFAA	
Cn1cnc(NC(=O)C2c3ccccc3-c3ccccc32)n1	1181911148	XHGGGNSPCNEJQF-UHFFFAOYSA-N	290.326	2.566	0	50	CFAA	
O=C(O)c1cc(Br)nc(N2CCCCC2)c1	725347960	VIIXGWFBEDRVJR-UHFFFAOYSA-N	285.141	2.533	0	50	CFAA	
CC[C@@H](c1ncnn1Cc1ccc(OC)cc1)N(C)CC	670446600	WKYMSEMEJGWCNF-HNNXBMFYSA-N	288.395	2.738	0	50	CFAA	
CC(=O)[C@H]1COc2cc(Br)ccc2C1	675063847	QCSUTJUCIVWSCY-SECBINFHSA-N	255.111	2.589	0	50	CFAA	
Cc1ncsc1CCc1ncnn1C(C)(C)C	670474357	SJSGXVDYDWKFLI-UHFFFAOYSA-N	250.371	2.583	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)c2nc3ncccc3[nH]2)C1	584885894	TUAMKCRNAUQCPB-OAHLLOKOSA-N	272.352	2.610	0	50	CFAA	
Cc1ccccc1OCCc1ncnn1C(C)(C)C	670440470	BXLXOGUUXAHJGY-UHFFFAOYSA-N	259.353	2.963	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)o1	885602635	URLZRBVCGKJLOS-QMMMGPOBSA-N	272.304	2.867	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2cccc(CC(=O)O)c2)c1	85477222	DOMOSSVLTMAYES-UHFFFAOYSA-N	283.327	2.683	0	50	CFAA	in-vitro
O=C(O)c1ccnc(/C=C/c2ccnn2CC2CCC2)c1	630950785	NVPSZJJACMSXEK-SNAWJCMRSA-N	283.331	2.947	0	50	CFAA	
Cc1cc([C@H](C)NCC2(C)OCCO2)c(C)s1	170062798	FKGSDKSEICCNGL-JTQLQIEISA-N	255.383	2.779	0	50	CFAA	
CCCc1noc(CN2CCCC[C@H](CCOC)C2)n1	170597103	MQXXOFWUESQEJA-CYBMUJFWSA-N	281.400	2.661	0	50	CFAA	
C[C@H](O)[C@@](C)(CNC(=O)c1ccoc1)Cc1ccccc1	170611694	WJOQUCYCMXWCQT-SUMWQHHRSA-N	287.359	2.639	0	50	CFAA	
Cc1nc(N2CCO[C@H](C3CC3)C2)nc2ccccc12	641500820	MBAPZVMBTHIUOQ-HNNXBMFYSA-N	269.348	2.553	0	50	CFAA	
O=c1[nH]c(Cc2cccc(O)c2)nc2ccc(Cl)cc12	191609172	MSDWITHHVVRBJB-UHFFFAOYSA-N	286.718	2.873	0	50	CFAA	
Cc1csc2c(=O)n(Cc3cc(C4CC4)no3)cnc12	657258954	ZZFYSQTZMFSFEV-UHFFFAOYSA-N	287.344	2.680	0	50	CFAA	
CC(C)c1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](C(=O)O)C3)c1	663055044	UGCFLSUWICAMHC-KKUMJFAQSA-N	287.359	2.888	0	50	CFAA	
CC(C)c1ccc(NC(=O)[C@@H](N)Cc2ccncc2)cc1	1615054912	CKHBJDHJZICZIH-INIZCTEOSA-N	283.375	2.714	0	50	CFAA	
CCOC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1	304500	UFLKYDXQHOYVTA-UHFFFAOYSA-N	295.766	2.755	0	50	CFAA	
Cc1cc(CNC(=O)c2cc(F)c(F)cc2Cl)n[nH]1	220589286	JLRIJVUDKMTWJX-UHFFFAOYSA-N	285.681	2.580	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(c1ncc(Cl)cn1)C2	1704331291	QHGZLJQEDGMQQG-OCCSQVGLSA-N	281.787	2.916	0	50	CFAA	
C[C@@H]1C[C@@H](N)CCN1C(=O)CCc1ccc(Cl)s1	237472242	MGSJXSODLXIENC-ZJUUUORDSA-N	286.828	2.672	0	50	CFAA	
OC1([C@@H]2CCCN2Cc2ccc(F)c(Cl)c2)CC1	1772816182	GZKNGWZKJLZXNM-ZDUSSCGKSA-N	269.747	2.968	0	50	CFAA	
COc1ccc2[nH]cc(CCNCc3cccnc3)c2c1	5274526	SITJZFKKZGHMHD-UHFFFAOYSA-N	281.359	2.904	0	50	CFAA	
O=c1[nH]c2ccccc2nc1SCc1cccnc1	12360086	XKVNEYHNFROZTA-UHFFFAOYSA-N	269.329	2.610	0	50	CFAA	
COc1ccccc1NC(=S)N1C[C@@H](C)O[C@H](C)C1	13522582	PRTIRZVICMACOU-GHMZBOCLSA-N	280.393	2.501	0	50	CFAA	
CCN(CC)C(=O)c1cc(OC)c2oc(=S)[nH]c2c1	15107295	UZQZDHDANCUWPJ-UHFFFAOYSA-N	280.349	2.981	0	50	CFAA	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Cc1ccccc1	16447923	SZOSFWBOPMKIGL-ZDUSSCGKSA-N	294.354	2.993	0	50	CFAA	
c1ccc2[nH]c([C@H]3CCCN(CCn4cccn4)C3)nc2c1	19146983	JVZYUCVVIYVKLF-AWEZNQCLSA-N	295.390	2.639	0	50	CFAA	
CSc1nsc(SCCCCC(=O)O)n1	19957070	GDEGXHMHFRQASB-UHFFFAOYSA-N	264.397	2.607	0	50	CFAA	
Cc1nc2ccccn2c1-c1nnc2n1CCS[C@@H]2C	1857685334	RSIOFWZBATWUFM-SNVBAGLBSA-N	285.376	2.709	0	50	CFAA	
O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1	22007340	ARGCRCXTJMQKNA-KKUMJFAQSA-N	259.349	2.651	0	50	CFAA	in-vitro
CCCC(=O)N[C@@H](c1ccc(F)cc1)c1ncc[nH]1	585124067	FFKQXUPQMLIETM-ZDUSSCGKSA-N	261.300	2.555	0	50	CFAA	
Cc1nc2ccccc2n1CC(=O)NCc1ccccc1	613332	VQBJGKNKUVQWRD-UHFFFAOYSA-N	279.343	2.661	0	50	CFAA	
COc1ccc(OC)c(C(=O)Nc2nccnc2C2CC2)c1	906413534	XMGSKHFJBUJBTI-UHFFFAOYSA-N	299.330	2.624	0	50	CFAA	
Nc1ccnc(CN[C@@H]2CCCc3ccccc32)c1	925771993	PVLGTPMYMUQQOD-MRXNPFEDSA-N	253.349	2.831	0	50	CFAA	
CC(C)(C)C(=O)N1CCN(C2CCCCC2)CC1	12381283	YANHAHBSOTZMKM-UHFFFAOYSA-N	252.402	2.509	0	50	CFAA	
Cc1nc(-c2nc(-c3ccc(CN(C)C)cc3)no2)co1	863950178	AHZYODSXUJRCFY-UHFFFAOYSA-N	284.319	2.762	0	50	CFAA	
CC[C@H](Nc1ccc2c(c1)nnn2C)c1nccs1	1875284990	YGNCKPFDMJQSQY-JTQLQIEISA-N	273.365	2.988	0	50	CFAA	
C[C@H](N)/C=C/C(=O)NCC(C)(C)c1cccc(Cl)c1F	1875337931	JQILOXOOGZUFOC-JARNTUPDSA-N	298.789	2.776	0	50	CFAA	
CC1(C)CC(F)(F)CC[C@H]1NCC1(n2ccnn2)CC1	1875396635	PKZTWBCDUJQHKM-LLVKDONJSA-N	284.354	2.571	0	50	CFAA	
CC[C@@]1(C(=O)O)CCN(C(=O)c2cc(Cl)cs2)C1	1875323531	KYPQYCUBLYUDOB-GFCCVEGCSA-N	287.768	2.728	0	50	CFAA	
CCN1CCC[C@H](NC[C@H]2C[C@@H](O)C2)c2ccccc21	1775985438	BMLQIVDXDGXFKE-LZWOXQAQSA-N	274.408	2.708	0	50	CFAA	
COc1ccc(-c2nc(C(F)(F)F)n[nH]2)c(OC)c1	1776006311	UBZZRYJTWKVPDZ-UHFFFAOYSA-N	273.214	2.508	0	50	CFAA	
CCN(CC1CCOCC1)C(=O)c1ccc(O)c(Cl)c1	252484378	FUZPDDSXYJTEGU-UHFFFAOYSA-N	297.782	2.934	0	50	CFAA	
CN(CCn1cccn1)[C@@H]1CCCc2ccccc21	193902733	CPWBMICLURWWML-MRXNPFEDSA-N	255.365	2.893	0	50	CFAA	
Cc1ccc(CN(C)CCn2cc(Cl)cn2)o1	459303399	KRWADKUVDWIVIE-UHFFFAOYSA-N	253.733	2.570	0	50	CFAA	
COc1ccc(NC(=O)CCN2CCC(C)CC2)cc1	52576	WQQYCJZSFNAKSC-UHFFFAOYSA-N	276.380	2.756	0	50	CFAA	
O=C1C[C@H](C(=O)NC2CCCCC2)[C@H](c2ccccc2)O1	2842344	LXSKUGUSHPZFBG-HOCLYGCPSA-N	287.359	2.740	0	50	CFAA	
CCOC1CC(C(=O)N2C[C@@H](C)Nc3ccccc32)C1	2325812344	PDMTXWVGJOQVSM-PNESKVBLSA-N	274.364	2.649	0	50	CFAA	
Cc1cccc(N2N=C([C@@H]3CCOC3)CC2=O)c1Cl	899361713	BMVZJFNTLMBXLV-SNVBAGLBSA-N	278.739	2.778	0	50	CFAA	
CCC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(C)cc2)O1	47478	YOFFJMSZKGOOLN-HZPDHXFCSA-N	287.363	2.655	0	50	CFAA	
O=C(O)CCCC(=O)Nc1cccc(C(F)(F)F)c1	51036	XKRPIGGDIHPQDK-UHFFFAOYSA-N	275.226	2.899	0	50	CFAA	
COc1ccccc1N1C(=O)C=C(Nc2ccccc2)C1=O	46593	BSNZHMPYHZZFTG-UHFFFAOYSA-N	294.310	2.564	0	50	CFAA	
CC(C)(C)NC(=O)c1ccccc1C(=O)NC(C)(C)C	290610	FOJZZBBOTNUOEG-UHFFFAOYSA-N	276.380	2.743	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1	306775	YVIZOKHKAZUDGS-UHFFFAOYSA-N	274.364	2.630	0	50	CFAA	
Cc1cccnc1NC(=S)NC(=O)c1ccc(F)cc1	452409	FZKQOKOWCOBELL-UHFFFAOYSA-N	289.335	2.656	0	50	CFAA	
Cc1ccc([C@H]2SCC(=O)N2CCCN(C)C)cc1	1511444	DCWBVIOHQBJVIP-OAHLLOKOSA-N	278.421	2.521	0	50	CFAA	
COc1cccc(-c2cc(C(F)(F)F)n3ncnc3n2)c1	2478190	RSZCIRZEYFLWJV-UHFFFAOYSA-N	294.236	2.819	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3n[nH]c4ccccc34)C[C@H]21	2356148711	OHQCZGSPUUNHOX-JOQOYGCGSA-N	299.418	2.936	0	50	CFAA	
CC[C@H](C)C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O	4487082	CCHOIFAQKKCSJH-VIFPVBQESA-N	275.352	2.616	0	50	CFAA	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)[C@@H]1CCCO1	4740677	XZOJOQVGBUFXNF-AWEZNQCLSA-N	292.766	2.659	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2F)CC1	6741396	XOQRCNVGOOQZCU-UHFFFAOYSA-N	298.745	2.676	0	50	CFAA	
O=C(O)[C@@H]1C=Nc2c(ccc(Cl)c2Cl)C1=O	100017072	WACWRIMOSOTKKI-RXMQYKEDSA-N	258.060	2.593	0	50	CFAA	in-vitro
CC/C=C(\C)CN1CCN(C(=O)c2ccccc2)CC1	55108372	LTGQBIPIAUQJRS-VIZOYTHASA-N	272.392	2.801	0	50	CFAA	
CCc1cc(NC(=O)c2cn(C(C)C)nn2)ccc1C	345785576	QCJJVCGXQMQTBK-UHFFFAOYSA-N	272.352	2.982	0	50	CFAA	
O=C(Nc1ccc(F)nc1)c1ccc2c(c1)CCC2	135096711	PMQGFJQSCAYDLY-UHFFFAOYSA-N	256.280	2.962	0	50	CFAA	
Clc1cc2cc[nH]c2nc1I	66054292	QTYVYZRGDQSFMA-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
NCCCNC1CCN(c2cccc(-c3ccco3)c2)CC1	63846706	XENFERYFYBXMAH-UHFFFAOYSA-N	299.418	2.854	0	50	CFAA	
Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1	20149395	XNLKQXYURFHANS-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
Cc1ccc(C)c(CNc2cc(CCN)nc(C)n2)c1	67789393	OPCZSYOPSDKQNB-UHFFFAOYSA-N	270.380	2.515	0	50	CFAA	
Cc1cccc(CNC(=O)COc2ccc(F)cc2)c1	26018972	VRGFTGUMEKJWGJ-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
CCO[C@H](CNC(=O)[C@H]1CC[C@@H](CC)O1)c1ccccc1	230250972	ZRRLCGZJJHTHBL-BZUAXINKSA-N	291.391	2.838	0	50	CFAA	
Cc1cc2nc(-c3cn(C)nc3C)cc(C(F)(F)F)n2n1	2766706	BWAVZLDXIMLDNW-UHFFFAOYSA-N	295.268	2.765	0	50	CFAA	
CC(C)CN1CCN(CC2CCCCC2)[C@H](CCO)C1	39509046	IFWZSFPOTMYFIJ-QGZVFWFLSA-N	282.472	2.591	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1F)NCc1cccnc1	71375374	HBNVBAMLBYTZBV-UHFFFAOYSA-N	278.714	2.733	0	50	CFAA	
C[C@@H](CCN1CCN(C)CC1)Nc1ccnc2ccccc12	184828193	ZKNXXPMEOIRUFM-HNNXBMFYSA-N	298.434	2.673	0	50	CFAA	
C[C@@H](C(=O)N[C@H](C(=O)O)c1ccc(Cl)c(F)c1)C1CC1	262754392	ABIHSBDSXKKZLP-KRTXAFLBSA-N	299.729	2.767	0	50	CFAA	
C[C@H](CCCC(=O)O)NC(=O)CCSc1ccccc1	131692992	SUSZAZCYHVWUTH-GFCCVEGCSA-N	295.404	2.928	0	50	CFAA	
CC(C)[C@]1(CO)CCN(C(=O)CC(C)(C)C(F)(F)F)C1	378022823	DXSBEIAUDAIXHM-CYBMUJFWSA-N	295.345	2.832	0	50	CFAA	
Cc1cc(CC(=O)N2CC[C@H](C3CCCCC3)C2)on1	219906615	XBKFDQGSEFCFLR-AWEZNQCLSA-N	276.380	2.954	0	50	CFAA	
O=C(O)CN1CCc2sccc2[C@@H]1c1cccs1	238161584	DJKYGXAGIHRDRS-CYBMUJFWSA-N	279.386	2.842	0	50	CFAA	
OC[C@H]1CCCCC[C@H]1Nc1ccnc(C2CC2)n1	129963740	DHVTWDIIVNDZDC-CHWSQXEVSA-N	261.369	2.707	0	50	CFAA	
Cc1nn(C)cc1-c1ccnc(NCc2cccs2)n1	48115558	JYJYKAFDAAFJAP-UHFFFAOYSA-N	285.376	2.859	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O	239425983	VOMKSZXVDGMLIR-IOXRHEGJSA-N	293.407	2.913	0	50	CFAA	
OCC1(c2ccccc2)CCN(c2ccccn2)CC1	292743616	NBFCWUJZHGHHQK-UHFFFAOYSA-N	268.360	2.612	0	50	CFAA	
CCOC(=O)[C@H]1CCCc2sc(Br)nc21	95628815	GVFHKLWRMWXOLM-LURJTMIESA-N	290.182	2.889	0	50	CFAA	
COCC1(CNC(=O)c2cccc(F)c2C)CCC1	421544180	POFOJOKCNRCQTD-UHFFFAOYSA-N	265.328	2.681	0	50	CFAA	
CCn1cc(NC(=O)N2CCC[C@H]2c2ccco2)cn1	97217454	INYCNHUDVLAXDM-LBPRGKRZSA-N	274.324	2.865	0	50	CFAA	
c1ccc2c(c1)ccn2CCCNc1ccncn1	91951862	GYLFKLJOEBGVJA-UHFFFAOYSA-N	252.321	2.934	0	50	CFAA	
Cc1cccnc1[C@@H](NC(=O)CCc1ccncc1)C1CC1	97425206	PXQHCMYCHHOHDH-SFHVURJKSA-N	295.386	2.985	0	50	CFAA	
C[C@@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCCO1	97244180	QWDCFRGCSXQIAJ-CYBMUJFWSA-N	271.364	2.688	0	50	CFAA	
CCc1cnc(NC[C@H]2CCN(c3ccccc3)C2)nc1	95363746	NCVRKTCEIQMWCL-OAHLLOKOSA-N	282.391	2.977	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)Cc2nccs2)c1	244882897	YBDYMBRGXKIZQA-LBPRGKRZSA-N	261.394	2.910	0	50	CFAA	
CC[C@H](NC(=O)Cn1ccc2ccccc21)c1cnn(C)c1	243957127	CGHMKLBASJZJIQ-HNNXBMFYSA-N	296.374	2.642	0	50	CFAA	
Oc1ncccc1CN[C@@H]1CCCc2ccccc2C1	624259551	PDFGYSOIUKKXFI-MRXNPFEDSA-N	268.360	2.824	0	50	CFAA	
Cc1cc(C[C@@H]2CC(=O)N(c3ccccc3)C2)cnc1N	252491597	LOHXQXINGZAFFC-CQSZACIVSA-N	281.359	2.568	0	50	CFAA	
CN1CCN(C(=O)C[C@@H]2C=CCC2)[C@H](c2ccccc2)C1	255279633	WFOVYQVABSOZLJ-WBVHZDCISA-N	284.403	2.858	0	50	CFAA	
NCCCOc1ccccc1CCc1cccnc1	601008688	OUDXUDLCJFNHFG-UHFFFAOYSA-N	256.349	2.594	0	50	CFAA	
Cc1cccc2c1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C	536948639	DEFXTMAIUBDBLO-GFCCVEGCSA-N	277.320	2.746	0	50	CFAA	
CCc1noc(-c2cc3n(n2)C[C@@H](c2ccccc2)OC3)n1	263618891	VZTBSUCNUBGOQN-AWEZNQCLSA-N	296.330	2.767	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)c1ccn(C)c1C)C1CC1	534673692	LBLSOVIJTCFLFK-MRXNPFEDSA-N	283.375	2.918	0	50	CFAA	
CCc1nnc(CNC(=O)N(C)Cc2cccs2)s1	290898898	HOPUVSIVUMIBER-UHFFFAOYSA-N	296.421	2.504	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)CCCn2cccn2)c(C)s1	584900274	VBKREGJEAHYYAW-JTQLQIEISA-N	292.408	2.614	0	50	CFAA	
Cc1cc(C)n(CCC(=O)N[C@@H]2CCc3ccccc3C2)n1	584900304	BTNJJLTVSZWXOH-QGZVFWFLSA-N	297.402	2.564	0	50	CFAA	
Cc1noc([C@H](C)OC(=O)c2nc(Cl)sc2C)n1	585079452	UKXSJZSGJYEPMK-BYPYZUCNSA-N	287.728	2.714	0	50	CFAA	
COc1cc(Br)ccc1C(=O)NC(C)C	65337050	MGDMNUHBCPEELO-UHFFFAOYSA-N	272.142	2.596	0	50	CFAA	in-vitro
O=C(O)[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1C1CC1	1549116265	BUPIKUPXJDXXDU-KGLIPLIRSA-N	279.767	2.883	0	50	CFAA	
O=C(CN1CCCCC12CC2)Nc1ccc(Cl)nc1	1875281459	BNJTUQDSOMLSMM-UHFFFAOYSA-N	279.771	2.692	0	50	CFAA	
c1cc2c(N3CC[C@H]4CC[C@@H](C4)C3)ncnc2cn1	1875272129	KXSRALDMBRIEOM-NEPJUHHUSA-N	254.337	2.651	0	50	CFAA	
O=C(N[C@H]1CCCc2cn[nH]c21)N1CCCCCCC1	269020992	IDOLSWCBTCEJLA-ZDUSSCGKSA-N	276.384	2.763	0	50	CFAA	
O=C(C1CC=CC1)N(Cc1ccccn1)C[C@@H]1CCCO1	952970950	COECKGYAXPNCKY-INIZCTEOSA-N	286.375	2.555	0	50	CFAA	
COC(C)(C)CCN[C@@H]1CCN(c2ccccc2)C1	787775353	WVWSUFXEFFBDFA-CQSZACIVSA-N	262.397	2.670	0	50	CFAA	
Cc1cccc2c1N(C(=O)Cc1ccon1)CCCC2	1775999079	NNTGNOPIJWNRLH-UHFFFAOYSA-N	270.332	2.895	0	50	CFAA	
FC(F)(F)C1CCC(NC2CCOCC2)CC1	37092483	CCDWGFHHTMWYTF-UHFFFAOYSA-N	251.292	2.876	0	50	CFAA	in-vitro
COCc1csc(C(=O)N[C@H]2CCCC3(C2)N=N3)c1	1776006811	WJQWBZCUPMXLDA-JTQLQIEISA-N	279.365	2.729	0	50	CFAA	
CC(C)(C)SCC(=O)Nc1cc(F)nc(F)c1	1776005466	FNWOFKFBMJDNER-UHFFFAOYSA-N	260.309	2.830	0	50	CFAA	
O=c1[nH]nc(-c2ccc(Cl)cc2)c2c1CCCC2	390067	NAFRJSXRUUAWKI-UHFFFAOYSA-N	260.724	2.969	0	50	CFAA	
C[C@H]1C[C@@H](CNC(=O)NCc2cccc(Cl)c2)CCO1	271507413	OUVHUHRVARDCLQ-AAEUAGOBSA-N	296.798	2.954	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)NCc1ccc(C)c(OC)c1	277166958	FINRXPSLCMXXEZ-HUUCEWRRSA-N	291.391	2.825	0	50	CFAA	
CCc1csc([C@H]2CCCN([C@@H](CC)C(=O)O)C2)n1	191430674	LVASGRDJLHDXHF-JQWIXIFHSA-N	282.409	2.748	0	50	CFAA	
C=Cn1cc(CN[C@@H](c2ccccc2)[C@H]2CCCO2)cn1	194270250	HAJROOKZDPAAQV-SJORKVTESA-N	283.375	2.994	0	50	CFAA	
Cc1c[nH]c(CN(Cc2ccncc2)C2CC2)c(C)c1=O	1506429282	WQYCCYFTBREVSV-UHFFFAOYSA-N	283.375	2.551	0	50	CFAA	
Cc1csc(CCN[C@@H](C)CN2CCCCCC2)n1	1506431628	SKUBELJCGYJDJI-ZDUSSCGKSA-N	281.469	2.848	0	50	CFAA	
C[C@@H](CCN(C)c1ccncc1F)N1CCCC1	1529179383	ANNKURNVEPRYNA-LBPRGKRZSA-N	251.349	2.531	0	50	CFAA	
CCCC[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@H](C2CC2)O1	1529101693	LXTAYVCUFCZFPU-HUUCEWRRSA-N	276.380	2.825	0	50	CFAA	
CC1=CC2(CCN(c3ncnc4[nH]ccc34)CC2)OCC1	1704316059	JGUBAXKPJMIHCL-UHFFFAOYSA-N	284.363	2.664	0	50	CFAA	
O=C(CC1=CCCCC1)NC[C@H]1CCC[C@@H](O)C1	122572254	DAKZLAHTTZCSCC-UONOGXRCSA-N	251.370	2.544	0	50	CFAA	
CC(=O)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3	138446503	XQARIKRDYJHYTM-UHFFFAOYSA-N	283.327	2.694	0	50	CFAA	
Cc1cc(NC(=O)CN(C)C)ccc1-c1cccnc1	1615585489	AWRPVMCYFHRLMP-UHFFFAOYSA-N	269.348	2.557	0	50	CFAA	
Cc1ccc2c(c1)CCCN2C(=O)CN1C[C@@H]2C[C@@]2(C)C1	1772808702	YRHUCIAMTLJMIL-YJBOKZPZSA-N	284.403	2.616	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)CCc1cc(Cl)no1)C2	1772806783	DXBBUFCVKORTDC-TVQRCGJNSA-N	268.744	2.519	0	50	CFAA	
CCC(n1nnc2ccccc21)n1nnc2ccccc21	5307705	OXMWWFXALDEBLA-UHFFFAOYSA-N	278.319	2.633	0	50	CFAA	
O=C1CSC(Nc2ccccc2C(F)(F)F)=N1	11637994	WPWDJTYFLHKOTR-UHFFFAOYSA-N	260.240	2.747	0	50	CFAA	
CCn1c(SCc2ccc(Cl)cc2)nc(O)cc1=O	16513844	CYMOWVGOEHETAC-UHFFFAOYSA-N	296.779	2.915	0	50	CFAA	
CCOC(=O)c1sc(Nc2nc(C)cc(C)n2)nc1C	17970114	GXSBRJGMWGJKSW-UHFFFAOYSA-N	292.364	2.779	0	50	CFAA	
CC(=O)N[C@@H](c1nc(Cc2ccsc2)no1)C(C)C	19744232	MZJLZZOZVVGZCK-GFCCVEGCSA-N	279.365	2.555	0	50	CFAA	
O=S(=O)(c1ccccc1)c1ncccc1Cl	201337452	FKXNPYXLKZPBMG-UHFFFAOYSA-N	253.710	2.568	0	50	CFAA	
Cn1nc(-c2ccccc2)c2c1CCN(CC1CC1)CC2	1857699647	XKVMOVORLPEOBX-UHFFFAOYSA-N	281.403	2.898	0	50	CFAA	
COc1nc2ccccc2cc1-c1cnc2nccn2c1	1875249796	BLQYFZXFGYYJMZ-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
CCOP(=O)(CS(=O)(=O)c1ccccc1)OCC	2507489	RCSDMTWWPNXXPP-UHFFFAOYSA-N	292.293	2.684	0	50	CFAA	in-vitro
CC(C)[C@@H]1N(C(=O)CCc2cncnc2)CC12CCCC2	457146581	PCGLELBFXDKIOK-INIZCTEOSA-N	287.407	2.836	0	50	CFAA	
C=CC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(F)cc1	1120463122	VPUIPKGSJRUUQI-ZDUSSCGKSA-N	279.311	2.511	0	50	CFAA	
CSCc1ccc(C(=O)N2CC[C@H](N)C[C@H]2C)cc1	237385577	HLKPYTOSDACDGT-RISCZKNCSA-N	278.421	2.501	0	50	CFAA	
Cc1cc(C)cc(CN2CCC[C@H]2C(=O)NC2CC2)c1	170908715	AJNJBFKUJGLFKU-INIZCTEOSA-N	272.392	2.546	0	50	CFAA	
C[C@H]1C[C@H]2CN(Cc3c(F)ccc4[nH]ccc34)CCN2C1	2325854332	YEMSMSWYPYDAOI-STQMWFEESA-N	287.382	2.833	0	50	CFAA	
COc1cccc(C(=O)Nc2cccc3nsnc23)c1	227804	ZXXJVPJOIMPXIF-UHFFFAOYSA-N	285.328	2.952	0	50	CFAA	
CCOc1cc(C(=S)N2CCCC2)ccc1OC	307306	OLYQDJCDIZTEKP-UHFFFAOYSA-N	265.378	2.865	0	50	CFAA	
CCOC(=O)c1ccc(N2C(=O)C[C@@](C)(CC)C2=O)cc1	312850	IIFRXWDWVQCQIJ-MRXNPFEDSA-N	289.331	2.543	0	50	CFAA	
C[C@@H](CN1CCCCC1)OC(=O)c1cccs1	317062	OLWZNFTUURODJQ-NSHDSACASA-N	253.367	2.779	0	50	CFAA	
CNC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1	453724	UDZMWHZGUVVCKH-UHFFFAOYSA-N	299.330	2.699	0	50	CFAA	
CCOc1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1	811583	RVXQCIDJESBDQG-NSHDSACASA-N	292.360	2.813	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)COCc1ccccc1F	2674979	AXBWTBDQEIFRII-IIAWOOMASA-N	295.398	2.966	0	50	CFAA	
CCc1nc(CN2CC[C@H](c3ccccc3)CCC2=O)no1	2356161600	BEQGNYUWYBJJHS-CQSZACIVSA-N	299.374	2.928	0	50	CFAA	
CCOC(=O)c1c(NC(=O)OC)sc2c1CCC2	4197732	QSNOFQKVGKRDJK-UHFFFAOYSA-N	269.322	2.592	0	50	CFAA	
Cc1ccc(C)c(NC(=O)NCCN2CCCCC2)c1	6698331	CYBYJOWDROKGLM-UHFFFAOYSA-N	275.396	2.911	0	50	CFAA	
O=C(O)C[C@H](C(=O)O)[C@H]1Cc2cccc3cccc1c23	25758281	VOZYPIXPBYDHSS-STQMWFEESA-N	270.284	2.655	0	50	CFAA	
Cn1cc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2c2ccccc2)cn1	248143403	RDOXMQBNBQMTPW-BBWFWOEESA-N	295.386	2.887	0	50	CFAA	
CN(C)c1ccc(-c2cccc(-c3cc[nH]n3)c2)nn1	23506589	LPIJNNQLGCUUCJ-UHFFFAOYSA-N	265.320	2.600	0	50	CFAA	
CCC(O)(CC)c1nc(CCc2ccccc2)n[nH]1	65492819	WXQCEUOIHOPSFA-UHFFFAOYSA-N	259.353	2.598	0	50	CFAA	
COc1ccc(-c2nccn2CCCN(C)C)c(OC)c1	67850013	DBVCHVHYYVZNQR-UHFFFAOYSA-N	289.379	2.519	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=S)NC1CCCCC1	2800727	ZFDRVICUSQZDJK-UHFFFAOYSA-N	252.387	2.646	0	50	CFAA	
NC1=N[C@H](c2cc(F)cc(F)c2)n2c(nc3ccccc32)N1	4632322	RODXGCXYVWBKOI-ZDUSSCGKSA-N	299.284	2.602	0	50	CFAA	
CN(Cc1cccnc1N)Cc1cccc2ncccc12	72151143	DSETWXHMSFYROL-UHFFFAOYSA-N	278.359	2.844	0	50	CFAA	
Cc1ccc(C)c(CC(=O)NCc2ccncc2)c1	33359556	CQGVZDLYABKLTI-UHFFFAOYSA-N	254.333	2.557	0	50	CFAA	
OC[C@@H]1CCCC[C@H]1NCCOC1CCCCCC1	125363893	QHRWAIAEEHRRBY-GOEBONIOSA-N	269.429	2.867	0	50	CFAA	
COc1ccccc1/C=C/CN1CCCC[C@@H]1C(=O)O	263443882	XGRYQADYXJAPES-IZPAUZPXSA-N	275.348	2.648	0	50	CFAA	
CCn1ccnc1[C@@H](C)NC(=O)N1CC(C)(C)[C@@H]1C1CC1	334094492	QKJSDNQNHIAJPC-YPMHNXCESA-N	290.411	2.794	0	50	CFAA	
O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOC1	335851788	DJNLKXPACIBOPK-CYBMUJFWSA-N	268.316	2.724	0	50	CFAA	
C[C@@H](N)C(=O)N1CCC(Sc2ccc(Cl)cc2)CC1	157833803	YTVGIQLIRPPNBU-SNVBAGLBSA-N	298.839	2.770	0	50	CFAA	
COCc1cc(CN(C)Cc2cn[nH]c2C)ccc1OC	216273918	GERQBSZPWDXULF-UHFFFAOYSA-N	289.379	2.505	0	50	CFAA	
CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2	137359399	NGHWFILDWHJGOE-UHFFFAOYSA-N	291.395	2.897	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2ccncc2)s1	223750886	KRWISFJVZQQXAD-UHFFFAOYSA-N	275.377	2.729	0	50	CFAA	
CCC[C@@H]1C=CCN1C(=O)c1cn2cc(Cl)cnc2n1	426512313	RXAZBEZPKYUQQB-LLVKDONJSA-N	290.754	2.563	0	50	CFAA	
CSCCCN1CCC[C@](CC2CC2)(C(=O)O)C1	91486819	FHWHMJLDXIMMGH-CQSZACIVSA-N	271.426	2.706	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)N2CCC[C@@H](C(=O)O)C2)C1(C)C	236743090	YXVOXDAVPNUIOX-JHJVBQTASA-N	279.380	2.548	0	50	CFAA	
CC1(C)C[C@@H]1NC(=O)Nc1ncc(C2CCOCC2)s1	296817477	PPKOFAXOHZGTNY-NSHDSACASA-N	295.408	2.957	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@@H]3CN4CCCC[C@H]4[C@@H]3C2)cc1	245339292	RTRGTKAPYXMOEE-UAGQMJEPSA-N	299.418	2.943	0	50	CFAA	
CCCSCC(=O)NCc1ccc2c(c1)C[C@@H](C)O2	534639155	QMAACBRZBATJFU-LLVKDONJSA-N	279.405	2.769	0	50	CFAA	
CC(C)c1cc(CN(C)C(=O)c2ncc(F)cc2F)on1	299774773	IJPLDMPFFBRGAZ-UHFFFAOYSA-N	295.289	2.743	0	50	CFAA	
COc1ccccc1CCc1ncnn1CC(F)(F)F	824819747	GPXDIJDIFMYYLF-UHFFFAOYSA-N	285.269	2.634	0	50	CFAA	
C[C@H](Cc1ccsc1)n1cnc2ccncc2c1=O	584886862	JUDAXHHTGTVIBP-SNVBAGLBSA-N	271.345	2.657	0	50	CFAA	
Cn1cncc1CCCOc1cc(F)cc(F)c1	585136962	AMRXKOSKVGCSFC-UHFFFAOYSA-N	252.264	2.710	0	50	CFAA	
COCc1nc(C2CCC2)n(Cc2ccc(OC)cc2)n1	670455388	KEDAMMXNQPKEQM-UHFFFAOYSA-N	287.363	2.749	0	50	CFAA	
Cc1nc2ccc(CN[C@@H](C)CN3CCCCC3)cc2[nH]1	670468731	IYMSXVNLEGHVPG-ZDUSSCGKSA-N	286.423	2.835	0	50	CFAA	
CN(C)C(=O)CCC[S@@](=O)C12CC3CC(CC(C3)C1)C2	1875256661	ZGLJYDZQGUTNAW-PWBGPBFBSA-N	297.464	2.572	0	50	CFAA	
O=C(NCc1nc2cc(Cl)c(Cl)cc2[nH]1)C1CC1	1875330508	QWOUVIHZSXFEGW-UHFFFAOYSA-N	284.146	2.896	0	50	CFAA	
CCc1nnc(C[C@@H]2CC[C@H](Nc3ccnc(C)n3)C2)o1	952891080	VTCIQYZIVFHUSR-NEPJUHHUSA-N	287.367	2.554	0	50	CFAA	
CCOc1ccc(CN(CC)C(=O)[C@@H](CC)OC)cc1	952985864	BCGPDMRQKRPLPJ-OAHLLOKOSA-N	279.380	2.859	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(=O)CC12CCCCC2	1772716003	HZYRKLSTZAIAPN-UHFFFAOYSA-N	253.342	2.899	0	50	CFAA	
CNc1nc(C)cc(N[C@H]2CCc3ccccc3C2)n1	133941563	NJWUKHWAGJQLKP-AWEZNQCLSA-N	268.364	2.796	0	50	CFAA	
Cc1nn([C@H]2CCCCO2)c(C)c1Br	38537900	SQNKVHBFAOKTBH-SECBINFHSA-N	259.147	2.962	0	50	CFAA	in-vitro
C[C@H]1CN(C(=O)CCCc2ccccc2)C[C@]1(O)C1CC1	1565508378	YVPHPKDMIJEDDI-KBXCAEBGSA-N	287.403	2.629	0	50	CFAA	
Cc1nc2c(c(NCCc3c(C)noc3C)n1)CCCC2	272809648	CEWXBTBSJKOVNN-UHFFFAOYSA-N	286.379	2.923	0	50	CFAA	
COc1nsc(CNc2cc(N(C)C)ccn2)c1Cl	1363867216	BQSXDPZPPDUYCB-UHFFFAOYSA-N	298.799	2.878	0	50	CFAA	
Oc1ccc(I)c(Br)c1	88190131	GHYOKMYZWDAXJW-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	in-vitro
O=C(Nc1nnc(C2CC2)s1)[C@@H]1C[C@H]2CC[C@H]1C2	224966719	YFOYRHBULFDQIR-UJNFCWOMSA-N	263.366	2.790	0	50	CFAA	
COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](C)c1ccccc1	225324671	WZHQRLBJXJFJMC-BPLDGKMQSA-N	289.375	2.638	0	50	CFAA	
COC[C@@H](C)S[C@@H]1CCc2ccccc2NC1=O	190961291	RCNCBUQKTJPVAP-ZWNOBZJWSA-N	265.378	2.708	0	50	CFAA	
C[C@@H](Sc1nnc(N2CCCC2)s1)c1ncccn1	585132842	ABRYIYXJPLCLDT-SECBINFHSA-N	293.421	2.782	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](NC(=O)c2ncoc2-c2ccon2)C1	585105575	IKCWOKWXQYKZJK-URLYPYJESA-N	289.335	2.884	0	50	CFAA	
O=C(NCCC(F)(F)F)c1cccnc1C(F)(F)F	195578045	XUQQZOYVPIKXMD-UHFFFAOYSA-N	286.175	2.783	0	50	CFAA	
CCc1c(C)nn(C)c1NC(=O)c1cc(C)nc(C)c1	1506412800	OVHCJZMUZJDSOU-UHFFFAOYSA-N	272.352	2.555	0	50	CFAA	
COc1ccc(/C=C/C(=O)NCc2ccco2)cc1	94234	FQYVUMJDIVQUCW-RMKNXTFCSA-N	257.289	2.618	0	50	CFAA	biogenic
O=C(NCc1ccc(Cl)cc1)c1cccc(CO)c1	346800348	CRMNLHCHBUVZOT-UHFFFAOYSA-N	275.735	2.762	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)sc1C)CC(C)(C)O	1875382268	WQHMEWUDFJBYJX-UHFFFAOYSA-N	267.394	2.650	0	50	CFAA	
Cc1c(C(=O)NC(CF)CF)ccc2cnc(C3CC3)n12	1615627129	YJGUPRHTJDFYGO-UHFFFAOYSA-N	293.317	2.558	0	50	CFAA	
CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)CC	5163776	FEDDQLBUCSEBBH-UHFFFAOYSA-N	286.375	2.985	0	50	CFAA	
CCCOC(=O)CSc1sc2ccccc2[n+]1C	5591242	KKPAVSJQDHWODC-UHFFFAOYSA-N	282.410	2.771	0	50	CFAA	
Cc1n(-c2ccccc2)c(S)n[n+]1-c1ccccc1	5730838	MKWNDAPEXNTROV-UHFFFAOYSA-O	268.365	2.746	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)Nc1cccc(F)c1	16578366	GTRPHCMKHFBAJT-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
Cc1ccc(C)c(OCCCN2CCOCC2)c1C	19770632	MMXYWLADFJCVMK-UHFFFAOYSA-N	263.381	2.713	0	50	CFAA	
C[C@@H]1C[C@H](n2ccnc2-c2ccc(O)cc2)CCN1C	1857737097	XEJZCMSLKHZYDZ-TZMCWYRMSA-N	271.364	2.911	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)c1ccoc1CC(N)=O	349084382	NXAMPEGTQBQPOC-UHFFFAOYSA-N	292.722	2.522	0	50	CFAA	
Cc1ocnc1-c1noc([C@H]2CCC[C@@H](C(=N)O)C2)n1	329660015	HZOOPAUHIWKJPD-BDAKNGLRSA-N	276.296	2.842	0	50	CFAA	
CN(C(=O)c1ccn(C)c1C1CCC1)[C@@H]1CCCC[C@H]1O	334203209	STVPHWJAWWFUEQ-HUUCEWRRSA-N	290.407	2.668	0	50	CFAA	
O=C(CCC1CCNCC1)N[C@@H]1CCc2ccc(F)cc21	155535361	BVQPOASFVPHAPS-MRXNPFEDSA-N	290.382	2.709	0	50	CFAA	
O=C(CC[C@@H]1CCCO1)N1CCO[C@H](c2cccs2)C1	161514076	WPLFBVFNWGVKQX-STQMWFEESA-N	295.404	2.607	0	50	CFAA	
CC1(C)C[C@@](O)(CNCc2ccc(Cl)cc2)CCO1	4120584	SEAUHHVCXGHYMG-OAHLLOKOSA-N	283.799	2.750	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1	4648234	UCXAITHANWQUDR-WDEREUQCSA-N	277.295	2.740	0	50	CFAA	
Oc1ccc2c(c1)[C@H](N[C@@H]1CCCC[C@H]1O)CCC2	283849650	BEBPFWXKMYHLHK-BZUAXINKSA-N	261.365	2.663	0	50	CFAA	
OC[C@H](CC(F)(F)F)NCc1cccc2[nH]ccc12	339796275	UFRGQWRNQQSONN-JTQLQIEISA-N	272.270	2.571	0	50	CFAA	
Oc1ccnc2c1c(-c1ccccc1)nc1nonc12	74051	KOUIAJJGDYOOLP-UHFFFAOYSA-N	264.244	2.539	0	50	CFAA	
FC(F)Oc1ccc(-c2cnn3c2OCCC3)cc1	2325777838	JIRGBJTWBIFDTK-UHFFFAOYSA-N	266.247	2.934	0	50	CFAA	
CN(C[C@@H]1OCc2ccccc21)c1ncnc2[nH]ccc12	2325805921	DUMWVHPAJOUOKI-AWEZNQCLSA-N	280.331	2.666	0	50	CFAA	
Clc1nc2[nH]cnc2c(=N[C@@H]2CCCC23CCCC3)[nH]1	2325823958	JTJGMXLRPCVEPJ-SECBINFHSA-N	291.786	2.953	0	50	CFAA	
CC(C)CSc1nc2ccccc2n1CC(=O)O	37747	RORKUFLJWBBGHV-UHFFFAOYSA-N	264.350	2.869	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1	134417	WBROORVABHRFDD-UHFFFAOYSA-N	269.304	2.690	0	50	CFAA	
O=C(Nc1nnc(-c2ccncc2)s1)c1cccs1	1054805	CVSBULLXIVJSBG-UHFFFAOYSA-N	288.357	2.914	0	50	CFAA	
FC(F)Oc1cccc(I)c1	2243211	CZRNNLKRPRATMF-UHFFFAOYSA-N	270.016	2.893	0	50	CFAA	
OCCNCCCCOc1cc(Cl)ccc1Cl	2933311	SJBHJDSVSAWOTC-UHFFFAOYSA-N	278.179	2.734	0	50	CFAA	
c1cn(CCCNc2ncnc3sc4c(c23)CCC4)cn1	4540363	YIMXKAKBIRUNMV-UHFFFAOYSA-N	299.403	2.879	0	50	CFAA	
Cc1cccc(NC(=S)NC[C@H]2CCCO2)c1C	4682536	WPPZTFBWMCYGLY-GFCCVEGCSA-N	264.394	2.769	0	50	CFAA	
COc1ccc(N[C@@H](C)C(=O)Nc2nccs2)cc1	4973717	YVYGCOVPQJPKRY-VIFPVBQESA-N	277.349	2.591	0	50	CFAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1	100379078	SAIYFJONDMTTRN-ZIAGYGMSSA-N	255.317	2.922	0	50	CFAA	
COCCN(Cc1nccs1)Cc1ccccc1F	55133945	LCMGQMCWOPAUPW-UHFFFAOYSA-N	280.368	2.931	0	50	CFAA	
Cc1ccc2[nH]c(CNC(=O)CCC(F)(F)F)nc2c1	174896472	IWHFZZVOQAHXSL-UHFFFAOYSA-N	285.269	2.830	0	50	CFAA	
CC1(C)CNC(=O)c2nc(-c3cccc4[nH]ccc34)[nH]c2C1	67817866	VAKDUFSGAYGURM-UHFFFAOYSA-N	294.358	2.870	0	50	CFAA	
O=C(O)C1(C(=O)Nc2ccc(CC(F)(F)F)cc2)CC1	118974910	UWWRDEHIXXLPGT-UHFFFAOYSA-N	287.237	2.595	0	50	CFAA	
C[C@@H](CCc1ccccc1)NCCSc1ncn[nH]1	65434466	FIQOFWGSFCHGBS-LBPRGKRZSA-N	276.409	2.508	0	50	CFAA	
CCOc1ncccc1-c1cc(CC)nc(N(C)C)n1	67868363	SXOFOPCBQLHHPB-UHFFFAOYSA-N	272.352	2.566	0	50	CFAA	
C[C@H](Cc1cccs1)NCCC(=O)Nc1nccs1	65525924	LAAHIUCEUKVXLL-SNVBAGLBSA-N	295.433	2.754	0	50	CFAA	
CC[C@@H](C)NC(=O)Nc1cc2c(cc1F)NC(=O)CC2	120836226	AOCZRIDPKQVYRM-MRVPVSSYSA-N	279.315	2.630	0	50	CFAA	
CCC[C@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1	110592389	PVGJRKBWXJXCHA-GBJTYRQASA-N	265.397	2.983	0	50	CFAA	
CCCOc1ccc(-n2ncc3cccnc32)cc1CO	65398649	JROUVRDTSZUYDI-UHFFFAOYSA-N	283.331	2.702	0	50	CFAA	
CCN1CCC[C@@H](c2nccn2Cc2cccnc2)C1	67974423	XZAVAYVMMDASHZ-OAHLLOKOSA-N	270.380	2.526	0	50	CFAA	
O=C(NC1CC1)c1cccc(-c2ccccc2O)c1	65340124	URJBBOBJNOJNAN-UHFFFAOYSA-N	253.301	2.951	0	50	CFAA	
CCOC(=O)c1cn2ncnc(Cl)c2c1C(C)C	38815760	KVAZOUBYLUYIFZ-UHFFFAOYSA-N	267.716	2.683	0	50	CFAA	
COc1ccc(C(=O)c2ccc(CC(=O)O)s2)cc1	5249200	KKKMGWSQWVYAKD-UHFFFAOYSA-N	276.313	2.615	0	50	CFAA	
CC(C)c1cccc(OCC(=O)N2CC[C@@H](N)C[C@H]2C)c1	236794939	DNWGXADNNGRNIF-UKRRQHHQSA-N	290.407	2.527	0	50	CFAA	
O=C(Nc1cccc(C2CC2)n1)N1CCO[C@H](C2CC2)C1	333604372	DDNGHXQJNMEDFM-AWEZNQCLSA-N	287.363	2.602	0	50	CFAA	
O=C(O)CCCN1CC[C@@H](CSc2ccccc2)C1	174144134	RLGIWIDITNETGL-CYBMUJFWSA-N	279.405	2.965	0	50	CFAA	
O=C(O[C@@H]1C=Cc2ccccc2[C@H]1O)c1ccccc1	71771933	HTGSBYSSVSBBBO-HZPDHXFCSA-N	266.296	2.972	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2c(cccc2C(=O)O)C1	215765300	VNSFCRMTSFYSNY-LLVKDONJSA-N	291.347	2.767	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)CC2(N)CCC2)C1	237357548	NPNSGIRSSHBXDU-CABCVRRESA-N	286.419	2.971	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCCCN1	156887641	XCNQLMUMZSZSIO-CYBMUJFWSA-N	284.762	2.580	0	50	CFAA	
Fc1cccnc1N1CCC[C@H]1[C@@H]1CCCOC1	335378409	QYOCEBQIWDQJNT-YPMHNXCESA-N	250.317	2.616	0	50	CFAA	
C[C@@H]1CC[S@](=O)CCN1C(=O)CC1CCCCCC1	336541657	GSSABUMJUXZVEN-YJYMSZOUSA-N	285.453	2.716	0	50	CFAA	
Cc1ccc(-c2ccc(CN3CC[C@H](N)C3)cc2)o1	216122627	HUDSTUFWKDTTAP-HNNXBMFYSA-N	256.349	2.788	0	50	CFAA	
OCCCCc1ccc(O[C@H]2CCCCO2)cc1	220192398	QMVFYJXQJUCESP-HNNXBMFYSA-N	250.338	2.907	0	50	CFAA	
O=C(NC[C@@H]1CCCOC1)c1ccc2c(c1)CCCC2	48810483	NRDIYZSSZVNOFF-ZDUSSCGKSA-N	273.376	2.722	0	50	CFAA	
Cc1ccnc(-c2noc(Cn3cnc4c3CCCC4)n2)c1	290024469	HCFCSNXWVPCVDK-UHFFFAOYSA-N	295.346	2.564	0	50	CFAA	
CC(C)(C)OC(=O)NC1CCN(c2ccccn2)CC1	82609849	FCUJUFYDZBYLGD-UHFFFAOYSA-N	277.368	2.575	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)c1ncc(F)cc1F	222581001	NMXNCMLFHFQUJK-VIFPVBQESA-N	277.274	2.554	0	50	CFAA	
Cn1nc(Cc2cccs2)nc1-c1ccc2c(c1)OCO2	91645993	MLFGMJGRCRDDTR-UHFFFAOYSA-N	299.355	2.863	0	50	CFAA	
Cc1ncnc(N(C)Cc2cc(C3CC3)on2)c1C	95388386	RLWOTQBEIJALJO-UHFFFAOYSA-N	258.325	2.595	0	50	CFAA	
CCCn1ncc(C(=O)NCc2ccsc2)c1C	91417051	UDBHIKWGSZLIEX-UHFFFAOYSA-N	263.366	2.593	0	50	CFAA	
C[C@H](C(=O)N1CCc2c([nH]c3ccccc23)C1)n1ccnc1	426612744	YMYLYEWEFAZVES-GFCCVEGCSA-N	294.358	2.510	0	50	CFAA	
Cc1nc(C)c(CNC(=O)CC[C@H]2CCCCN2C)s1	95362387	BNJFJOOFCCGLES-CYBMUJFWSA-N	295.452	2.641	0	50	CFAA	
C[C@@H]1CN(Cc2cccs2)CC[C@@]1(O)C1CCOCC1	92066874	ZXSZGLQMMGBXKJ-CJNGLKHVSA-N	295.448	2.748	0	50	CFAA	
CCCOc1cccc(-c2cc(C(=O)NC)ccn2)c1	97713499	DUIXQUFXCIOBJA-UHFFFAOYSA-N	270.332	2.897	0	50	CFAA	
Cc1ccc2c(c1)OCCC[C@@H]2NCc1nnc2n1CCC2	268736307	BQVXKTFDDFUDSD-AWEZNQCLSA-N	298.390	2.536	0	50	CFAA	
CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)c1ccsc1	245339287	RSUUCXCRQOYZFX-HBNTYKKESA-N	252.335	2.718	0	50	CFAA	
COc1ccc(C2(CNc3cc(N)ncn3)CCCC2)cc1	824654026	CDSCGDMCLSVHHV-UHFFFAOYSA-N	298.390	2.991	0	50	CFAA	
CN(CCc1cccs1)[C@@H]1Cc2ccccc2[C@H]1O	271901297	GVFKIVFMTIHTFR-HZPDHXFCSA-N	273.401	2.881	0	50	CFAA	
Cc1ccc(C(=O)N(C)CCC(=O)O)cc1C(F)(F)F	630136777	GRPZXDLDOXCHSM-UHFFFAOYSA-N	289.253	2.561	0	50	CFAA	
O=C(NC[C@@H]1[C@H]2CC[C@H]21)c1cc2c(cc1O)CCCC2	1875308041	QNCQRDPFVHNGJA-NHAGDIPZSA-N	271.360	2.657	0	50	CFAA	
COc1cc(-c2cnc3sc(C)nc3c2)ccc1C(N)=O	1875352961	HHCLYPDNBGWPMM-UHFFFAOYSA-N	299.355	2.774	0	50	CFAA	
C/C=C/CN(C(=O)CCCN1CCCCC1=O)[C@@H](C)CC	952960021	IIAANWNABRWJLD-DRDHIDPGSA-N	294.439	2.982	0	50	CFAA	
CC(C)=CCNCc1nncn1CCc1ccccc1	952869377	HYKDXTQANQKNJD-UHFFFAOYSA-N	270.380	2.577	0	50	CFAA	
CC(C)(C)[C@@H](NC(=O)C[C@H]1CCC(=O)C1)C(F)(F)F	1776005232	BXMLHBMNYRLRCX-GZMMTYOYSA-N	279.302	2.839	0	50	CFAA	
Cc1cnc(C)c(NC[C@H](c2cccc(F)c2)N(C)C)n1	169968002	JQMYNXXJBURUIR-OAHLLOKOSA-N	288.370	2.947	0	50	CFAA	
CCNC(=O)[C@@](C)(NC(=O)OC(C)(C)C)c1ccccc1	170614953	BVFPMAXNPZAMNV-INIZCTEOSA-N	292.379	2.563	0	50	CFAA	
CC(C)CC[C@H]1CCC[C@@H]1NCCCN1CCOCC1	170669123	VKBMUELRTGUGJH-SJORKVTESA-N	282.472	2.903	0	50	CFAA	
O=C(NCc1cccnc1)N[C@H]1C[C@H](c2cccc(F)c2)C1	280630149	SUQAUUVNNHDPPW-KOMQPUFPSA-N	299.349	2.966	0	50	CFAA	
Cc1nsc(C)c1CN[C@@H](C)[C@@H]1CCCOC1	408524646	XAKAWUPGSHJYBL-JOYOIKCWSA-N	254.399	2.665	0	50	CFAA	
CC(C)C(C)(C)CNC(=O)N[C@@H]1CCC[C@H]1CCO	225472463	BNKUTTLAWWCTCK-QWHCGFSZSA-N	270.417	2.519	0	50	CFAA	
O=C(NCc1ccc(C(F)F)cc1)NC[C@@H]1CC[C@@H](O)C1	191450069	BNZSYCTTYXMIJJ-DGCLKSJQSA-N	298.333	2.584	0	50	CFAA	
CC(C)[C@H](CNC(=O)c1ccc[nH]1)Nc1ccccc1	192911907	BVSSTNCSWYDQQL-HNNXBMFYSA-N	271.364	2.881	0	50	CFAA	
CO[C@@H]1C[C@@H]2C[C@@H](Nc3ccc(-n4ccnn4)cc3)C[C@@H]2C1	579584823	ZWVPLAABCIYABV-LGNWQOKPSA-N	298.390	2.883	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)[C@@H](C)Cn1cccn1	1529172830	PWDFOTZWLFFRQT-LBPRGKRZSA-N	289.383	2.716	0	50	CFAA	
Cc1ncc(Cl)c(N(C)Cc2noc(C3CCC3)n2)n1	1704330659	ZTJLWLXEXMCLIN-UHFFFAOYSA-N	293.758	2.725	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)/C=C/c1ccc2c(c1)OCO2	443537	TUDXJCNIRDLWQB-WAFBPQNNSA-N	273.332	2.830	0	50	CFAA	
CC[C@H](CO)NC(=O)NCc1cc(Cl)sc1Cl	342991207	JJDIRZJBLBEIGA-SSDOTTSWSA-N	297.207	2.625	0	50	CFAA	
CCOP(=O)(OCC)[C@H](c1ccco1)N(C)C=O	5046818	UMBBXOMPFKQTMU-LLVKDONJSA-N	275.241	2.633	0	50	CFAA	
COCCN(C)Cc1nc(-c2cccc(F)c2)oc1C	11844102	JANZTMNZLZYELN-UHFFFAOYSA-N	278.327	2.867	0	50	CFAA	
CCc1c(C)[nH]c2c(-c3ccccc3OC)c(C)nn2c1=O	17992574	UZPBFJDCGUFNLB-UHFFFAOYSA-N	297.358	2.877	0	50	CFAA	
COc1cccc(OCCN(C)CCC2CCOCC2)c1	155494255	PUGHOXGIZYVFCP-UHFFFAOYSA-N	293.407	2.823	0	50	CFAA	
O=C1[C@@H](Cc2ccccc2)NC(=S)N1c1ccccc1	3881262	HIDCDSHFIITFOM-CQSZACIVSA-N	282.368	2.519	0	50	CFAA	in-vitro
O=C1C[C@@H](c2ccc(-c3nccc4ncccc34)cc2)CN1	1875245007	GGLUPWMIWAPFPF-CQSZACIVSA-N	289.338	2.900	0	50	CFAA	
CCOC(=O)c1[nH]nc2ccc(Br)cc12	2547934	DKVWLGFTRAWGAD-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	in-vitro
O=C(Nc1nc(-c2ccccc2F)co1)C1CCOCC1	335381652	SFBXSGLJLKPJMR-UHFFFAOYSA-N	290.294	2.846	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1CCCC(=O)O	132557136	CJXXMWDQHGXVHG-DGCLKSJQSA-N	265.328	2.868	0	50	CFAA	
Cc1ccc(CNc2nc(Cl)nc3[nH]cnc23)o1	143980031	ABAUGIZWACETCO-UHFFFAOYSA-N	263.688	2.520	0	50	CFAA	in-vitro
Cc1noc(C)c1COc1ccc(/C=C/C(=O)O)cc1	20282727	BQZPGKUDULVQNI-VMPITWQZSA-N	273.288	2.968	0	50	CFAA	in-vitro
CC1(C)CN(Cc2noc3c2COCC3)[C@H]1c1cccnc1	931082918	HTYMYRODZGXYOC-INIZCTEOSA-N	299.374	2.725	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=O)c2cc(Cl)nc(Cl)c2)C1	837731566	YOCOHCGKVDNVBM-DTORHVGOSA-N	289.162	2.686	0	50	CFAA	
c1ccc([C@H]2CN(Cc3cccc4ccnn34)CCO2)cc1	1138806672	NFGIZXVMPWSQLJ-GOSISDBHSA-N	293.370	2.908	0	50	CFAA	
Cc1ccc(S(=O)(=O)[C@@H](C(=O)O)c2ccccc2)cc1	3130540	BQCCZVLCOKHIFM-CQSZACIVSA-N	290.340	2.595	0	50	CFAA	
O=C(N[C@H]1C[C@@H](C(=O)O)C1)c1cc2cc(F)ccc2s1	263331433	QAFMMXJVFKMORU-WAAGHKOSSA-N	293.319	2.633	0	50	CFAA	
CC(C)C[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2ccccc21	899797041	WCKVHWQMBFYNTK-ZFWWWQNUSA-N	289.375	2.927	0	50	CFAA	
C[C@@]1(C(=O)Nc2cccc(CC(F)F)c2)CCCN1	2325799012	NXCANZGFVZTRRC-AWEZNQCLSA-N	268.307	2.575	0	50	CFAA	
C[C@@H]1CCO[C@@H]1CSCc1cccn2nccc12	2325808639	OIQKTTILNFQOLJ-BXUZGUMPSA-N	262.378	2.993	0	50	CFAA	
Cc1nn(C)c(C)c1-c1cccc([C@H](O)Cn2ccnc2)c1	2325807975	PLEADWDSBLWPPU-MRXNPFEDSA-N	296.374	2.634	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)NCc1cccnc1	30617	QNFHSHXYWONSER-UHFFFAOYSA-N	260.724	2.594	0	50	CFAA	
COc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1	41850	QOJFXLQDXCCMIG-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
O=C(NC(=O)C(F)(F)F)Nc1ccc(F)cc1Cl	81864	YFGOUXUPCIYCHJ-UHFFFAOYSA-N	284.596	2.690	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc2snnc2c1	95024	WXFLHDRJOWOWAR-UHFFFAOYSA-N	269.329	2.621	0	50	CFAA	
CC(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3	116729	FZFZFTWPTKJMBM-UHFFFAOYSA-N	272.300	2.906	0	50	CFAA	
CC(=O)c1cccc(NC(=O)CSC2=NCCS2)c1	273624	YZPTVKSRFRTZHV-UHFFFAOYSA-N	294.401	2.664	0	50	CFAA	
CCC(CC)NS(=O)(=O)c1ccc(Cl)cc1	456071	IQROOTGIIPTLEL-UHFFFAOYSA-N	261.774	2.807	0	50	CFAA	
CCOc1ccc(NC(=S)NC(=O)CC(C)C)cc1	456897	WUTHELYJQPTYSF-UHFFFAOYSA-N	280.393	2.944	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)NCc2ccco2)c1	858565	XZFIIYNNKCPXOR-UHFFFAOYSA-N	259.305	2.592	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(F)c(F)c1	4173353	DEHFBAZNHKQZPN-ZJUUUORDSA-N	283.274	2.794	0	50	CFAA	
O=C(Nc1ccccc1O)C(Cl)(Cl)Cl	4499550	HKXWMSQWAFAZKJ-UHFFFAOYSA-N	254.500	2.701	0	50	CFAA	
Nc1nc(-c2cc3c(cc2Cl)OCCO3)cs1	4839976	UJRSOTQEMKMWCD-UHFFFAOYSA-N	268.725	2.817	0	50	CFAA	
O=C(NCc1ccco1)C1CCN(Cc2ccccc2)CC1	6252144	XQOXORDWUICBCW-UHFFFAOYSA-N	298.386	2.808	0	50	CFAA	
COc1ccc(C(C)(C)C)cc1NC(=O)c1ccnn1C	6731630	SRIVFKYGEVGHOY-UHFFFAOYSA-N	287.363	2.979	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc(N(C)C)cc1	6784713	URPLXLKPNZTPDQ-UHFFFAOYSA-N	273.336	2.864	0	50	CFAA	
CC(=O)c1ccc(C2=NNc3ccccc3N2O)cc1	6832295	CQNUXWNYPAZZAC-UHFFFAOYSA-N	267.288	2.872	0	50	CFAA	
CCCC(=O)N1CCC(N2CCCC[C@H]2CCOC)CC1	67587578	UYJDXNVHRUVTPV-HNNXBMFYSA-N	296.455	2.669	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)ccc1F	9498972	XUKSEGPTIWGPPT-UHFFFAOYSA-N	291.253	2.988	0	50	CFAA	
O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3c(c2)CCC3)[C@H]2C=C[C@H]1C2	100796938	IEXCBTAXSOJEJO-SDADXPQNSA-N	297.354	2.637	0	50	CFAA	
O=C(NCc1ccc(-n2ccnc2)cc1)c1ccccc1	20039882	PMVIHADCHSKHEH-UHFFFAOYSA-N	277.327	2.802	0	50	CFAA	
CCOCCNC(=O)[C@@H](C)Sc1ccc(C)cc1	53959962	HSEZSUIAXAININ-GFCCVEGCSA-N	267.394	2.628	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	101849234	SHKMCSILPLDXRP-WMHQRMGPSA-N	281.355	2.951	0	50	CFAA	
C[C@H](C[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1cnc[nH]1	252484675	GEFGERMIBHQJHQ-NEPJUHHUSA-N	294.399	3.000	0	50	CFAA	
CC(C)(C)c1ccc2oc(N3CCCNCC3)nc2c1	62541881	SRYFEFMPFCPEOK-UHFFFAOYSA-N	273.380	2.925	0	50	CFAA	
Cc1ccc(C(C)(C)NC(=O)CCN2CCCCO2)cc1	67789482	NIDPZENAVRTZNM-UHFFFAOYSA-N	290.407	2.764	0	50	CFAA	
c1cn(CCCOc2ccc(CN3CCC3)cc2)cn1	215537454	OLEIOCKFTYWEQZ-UHFFFAOYSA-N	271.364	2.558	0	50	CFAA	
COCCOCC(=O)N1CCCC[C@@H]1c1ccc(F)cc1	77555767	XPKRMQKXDMHSPN-OAHLLOKOSA-N	295.354	2.542	0	50	CFAA	
Cn1ncc(C(=O)N2C[C@@H](C(C)(C)C)c3ccccc32)n1	284588866	GSRVFWSYPHWZDI-GFCCVEGCSA-N	284.363	2.605	0	50	CFAA	
O=C(C[C@H]1CCCCO1)Nc1cccc(-c2cn[nH]c2)c1	129654278	JIJZUIBSHCOTFA-OAHLLOKOSA-N	285.347	2.974	0	50	CFAA	
CC1(C)C[C@@H](CN2CC(c3ccncc3)C2)CCO1	72143152	QSMQDZZVWFHQPK-ZDUSSCGKSA-N	260.381	2.686	0	50	CFAA	
O=C(Nc1ccnn1-c1cccc(Cl)c1)C1CC1	343299879	DANZFRGRGDZGEJ-UHFFFAOYSA-N	261.712	2.874	0	50	CFAA	
Cc1cn(C)nc1C(=O)NC1(c2ccccc2)CCC1	336279788	ZDPCBWXCMMIPTJ-UHFFFAOYSA-N	269.348	2.538	0	50	CFAA	
Cc1nccnc1CCNC(=O)[C@]1(C)CC[C@H](C)C1(C)C	457818158	OIGQZGJYTINZCD-SJCJKPOMSA-N	289.423	2.906	0	50	CFAA	
C=CC(=O)NCc1ccc(C(=O)N(C)CC(C)(C)C)cc1	263808745	XCMWJPPBCXXECD-UHFFFAOYSA-N	288.391	2.607	0	50	CFAA	
O=C(O)c1cc(Br)cc(N2CCCC2)c1	133410615	KAVDWOADHNSCFV-UHFFFAOYSA-N	270.126	2.748	0	50	CFAA	
Cc1ccc(-c2noc([C@@H]3C[C@H](C)CC(=O)N3)n2)c(F)c1	293113044	HEEPHBIGMVLVMG-CABZTGNLSA-N	289.310	2.771	0	50	CFAA	
CCCn1cc(C(=O)N2CCC[C@H]2c2cccnc2)c(C)n1	92062532	ZGZNUYXPRWNNES-INIZCTEOSA-N	298.390	2.974	0	50	CFAA	
O=C(NC[C@@H]1COc2ccccc2C1)c1cccn1C1CC1	91645671	HZNDQOMMCFPYNF-CYBMUJFWSA-N	296.370	2.804	0	50	CFAA	
CC(=O)c1cc(-c2nc([C@H]3CCOC3)no2)cs1	96141811	KGZKYTMGLQYZPQ-QMMMGPOBSA-N	264.306	2.505	0	50	CFAA	
CC[C@H](NC(=O)CCc1cccc(Cl)c1)[C@H]1C[C@H](O)C1	240517202	NWNNDJAGDUZHAO-QEJZJMRPSA-N	295.810	2.938	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CC=CCC1	247809927	BXOLUAPGZRGKJH-XQLPTFJDSA-N	291.391	2.675	0	50	CFAA	
C1CCC(SCCN2CCOC[C@@]23CCOC3)CC1	253398243	BSNZVJQAJRFWPN-HNNXBMFYSA-N	285.453	2.544	0	50	CFAA	
COc1ccccc1/C=C/CNCCCn1ccnc1C	263829842	UVUDJSQDCVQUEJ-VMPITWQZSA-N	285.391	2.893	0	50	CFAA	
CCC[C@H](NC(=O)c1cc(C(C)C)no1)c1nccn1C	534591508	KBMUOJDRNPMZIC-NSHDSACASA-N	290.367	2.803	0	50	CFAA	
CC(C)c1cc(C(=O)NCCc2ncc[nH]2)cs1	534668562	QYISOUCOQJLIHP-UHFFFAOYSA-N	263.366	2.567	0	50	CFAA	
Cc1n[nH]c(C)c1CNC(=O)C1=Cc2ccccc2OC=C1	670466066	HWAMCGVOGYQCBT-UHFFFAOYSA-N	295.342	2.632	0	50	CFAA	
Cc1ncsc1CN(C)CCCc1c(C)n[nH]c1C	670465641	LDEZKIYFACCLEO-UHFFFAOYSA-N	278.425	2.856	0	50	CFAA	
CN(C)C(=O)CCn1cc(C=C2CCCCC2)cn1	952878831	JLVQPSBSLAINJT-UHFFFAOYSA-N	261.369	2.709	0	50	CFAA	
CC1CCC([C@@H](N)C2(O)CC(CF)(CF)C2)CC1	958527772	HXINBVUEPMXMAQ-HTAVTVPLSA-N	261.356	2.590	0	50	CFAA	
O=C(NCC1CCN(CCC(F)(F)F)CC1)C1CCC1	952971465	ONEYJTCBYCVIIL-UHFFFAOYSA-N	292.345	2.567	0	50	CFAA	
CCOc1ccc(CN(CC)Cc2cncnc2)cc1	952863641	VHJWKGPPIZLEAW-UHFFFAOYSA-N	271.364	2.897	0	50	CFAA	
C[C@@]1(C(=O)NC[C@@H](C(F)F)n2cccn2)C[C@H]2CC[C@H]1C2	1775994093	SSWNQZAVZKJECM-JUFZMCDQSA-N	297.349	2.632	0	50	CFAA	
O=C(O)Cc1cccc(-c2cccc(C(=O)O)c2)c1	85477060	VRQGZJATEFPTFZ-UHFFFAOYSA-N	256.257	2.679	0	50	CFAA	in-vitro
CCc1nnc(N2CCc3ccccc32)nc1CC	170603379	IPWPZIDPIYAHMC-UHFFFAOYSA-N	254.337	2.691	0	50	CFAA	
COC1(CN[C@H](C)Cc2ccccc2F)CCOCC1	188255770	MVFIUSNMUPWFBW-CYBMUJFWSA-N	281.371	2.542	0	50	CFAA	
C[C@H](O)CN(C(=O)Nc1cccnc1)C1CCCCC1	110031707	CQDUGXNXEYHYNB-LBPRGKRZSA-N	277.368	2.629	0	50	CFAA	
COC1(c2noc([C@@H]3C[C@H]4CC[C@H]3C4)n2)CCOCC1	225555508	ZJCZZTHLBUKYBL-SDDRHHMPSA-N	278.352	2.625	0	50	CFAA	
O=C(Nc1ncccc1F)N1CCC[C@@H]1c1ccncc1	193915758	OPEPSFGOOSVXCV-CYBMUJFWSA-N	286.310	2.985	0	50	CFAA	
S=C(C(=S)N1CCCCC1)N1CCCCC1	196391442	PTUJIKXBYSPXBR-UHFFFAOYSA-N	256.440	2.613	0	50	CFAA	
CC1(C)CCN(CC(=O)NC[C@@H]2CCC[C@@H]2C2CC2)C1	572302475	GRHKHCHSQNENJX-LSDHHAIUSA-N	278.440	2.661	0	50	CFAA	
COc1ccccc1[C@H](C)N(C)C(=O)c1cncnc1C	1506421224	HEPZNDKGZQMXEA-LBPRGKRZSA-N	285.347	2.627	0	50	CFAA	
CC(C)N(C)C[C@H](C)NCc1ccccc1-n1cccn1	1506412733	NBMNHFWTBSBUPI-HNNXBMFYSA-N	286.423	2.691	0	50	CFAA	
COc1nsc(OC)c1[C@@H](C)NCC(C)(C)SC	1615586897	GBPUWUAHUFAJQN-MRVPVSSYSA-N	290.454	2.953	0	50	CFAA	
CC(C)c1nccc(NC[C@H](C(F)F)n2cccn2)n1	1615548545	GIHVYJKOEYMEQI-SNVBAGLBSA-N	281.310	2.715	0	50	CFAA	
CCc1cc(C(=O)OC)c(NC(=O)c2cc(C)on2)s1	13326818	KCGDZOYPDSZJAL-UHFFFAOYSA-N	294.332	2.646	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	13619455	WGFIPRIPHYDBAP-SWLSCSKDSA-N	277.364	2.773	0	50	CFAA	
CCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)s1	16580259	YFNSOWCICNVTOM-UWVGGRQHSA-N	253.367	2.560	0	50	CFAA	
C[C@H](O)c1nc2ccc(-c3cccc(CC(=O)O)c3)cc2[nH]1	1875247852	QWOYTTGDKDFCIY-JTQLQIEISA-N	296.326	2.910	0	50	CFAA	
CCc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1	450547	WNWHAXWVEYGZNS-UONOGXRCSA-N	273.332	2.855	0	50	CFAA	
O=C(n1nnc2ccccc21)C1(c2ccccc2)CC1	15780204	QMRYRJQPROAMOR-UHFFFAOYSA-N	263.300	2.803	0	50	CFAA	
COc1ccc(C(=O)NCC2CC2)c(OCC(C)C)c1	252484529	FYRGLFUBRUVMHS-UHFFFAOYSA-N	277.364	2.870	0	50	CFAA	
CCc1nocc1CN1CCCC[C@H]1C1(CN)CCC1	903812155	RCZAWQKHUABVPN-HNNXBMFYSA-N	277.412	2.721	0	50	CFAA	
Cn1ccnc1[C@@H]1OCC[C@H]1CNc1cc(C2CC2)ccn1	825949177	QHMMWWODVBWFHP-GOEBONIOSA-N	298.390	2.882	0	50	CFAA	
CCn1ncc(CN[C@@H](C)c2cccc(N3CCCC3)c2)n1	838980944	WQFCFKCQTBSGJK-AWEZNQCLSA-N	299.422	2.749	0	50	CFAA	
CCCn1nnnc1CNc1ccc(C(C)C)cc1	119702793	SHMBHKOIADZHNL-UHFFFAOYSA-N	259.357	2.819	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)C2CCC2)cc1OC	6699009	KISHWLYCZQIPOV-SNVBAGLBSA-N	263.337	2.681	0	50	CFAA	
CC(C)NCCCNC(=O)c1coc2ccccc12	170048239	BRXKGPRKTJCUMR-UHFFFAOYSA-N	260.337	2.551	0	50	CFAA	
CC(C)O[C@@H]1CCCN(Cc2ccc(C(=O)O)cc2)C1	404574736	FQKKWFFJEYITKJ-OAHLLOKOSA-N	277.364	2.774	0	50	CFAA	
COc1ccc(C(=O)CCC(=O)O)c2ccccc12	446	FHGJSJFIQNQBCK-UHFFFAOYSA-N	258.273	2.896	0	50	CFAA	biogenic,in-man
COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1	37812	XFITWDOAJINQNY-UHFFFAOYSA-N	265.696	2.524	0	50	CFAA	
Cc1cc(C)cc(OCC(=O)c2ccc(O)cc2O)c1	137334	HLENNWWFFLJHAW-UHFFFAOYSA-N	272.300	2.976	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1	290995	MNPSTSJIPGRCAX-UHFFFAOYSA-N	282.343	2.618	0	50	CFAA	biogenic
CNC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1	610726	QAKCPULVBCZMGF-UHFFFAOYSA-N	280.784	2.501	0	50	CFAA	
O=C1C[C@H](c2cccs2)c2cc3c(cc2N1)OCCO3	614719	FLUZLSXGOKVFFO-JTQLQIEISA-N	287.340	2.993	0	50	CFAA	
CC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1	1399792	BUQBFDFIHMHBJX-UHFFFAOYSA-N	256.092	2.777	0	50	CFAA	
C[C@@H]1CC(=O)c2cn3c(nc2C1)nc1ccccc13	2340032	GXHXLXYASMCMGV-VIFPVBQESA-N	251.289	2.648	0	50	CFAA	
Cn1cccc(-c2ocnc2Cc2ccccc2)c1=O	2356155815	NVDOFOJZRDCLNM-UHFFFAOYSA-N	266.300	2.631	0	50	CFAA	
S=C(NCCCn1ccnc1)Nc1ccccc1Cl	2814787	BEVKGSOLMIIZIA-UHFFFAOYSA-N	294.811	2.913	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1cc(C2CC2)on1	3908716	ICGOQYFDVNRDCM-UHFFFAOYSA-N	286.287	2.591	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(c2ncc3c(n2)C[C@@H](C)CC3=O)C1	4777159	FTJKLVIDXBWGOG-UTUOFQBUSA-N	273.380	2.724	0	50	CFAA	
CC(C)Oc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1	6729062	QHWZSMKDTHNNCJ-STQMWFEESA-N	277.364	2.723	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@H](C)[C@H]1C	416081599	WMLLBYJVNXKLIG-GRYCIOLGSA-N	271.364	2.608	0	50	CFAA	
CCCCOc1ccccc1OCCN1CCOCC1	20639640	LTOVXCWKFJKSME-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
O=[S@@]1C[C@@]23CC=CC[C@@]2(C1)c1ccccc1CC3	101037087	JDWZYZIAPBZJRK-JZXOWHBKSA-N	258.386	2.969	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@H]1CCCN1C(=O)C(C)C	65365323	KUEZPMHVYSSVKX-CQSZACIVSA-N	292.354	2.720	0	50	CFAA	
CCOC(=O)c1nccn1CCc1ccccc1Cl	67588329	BPQXBFUNGLSJLE-UHFFFAOYSA-N	278.739	2.956	0	50	CFAA	
CCc1ccc2nc(C)cc(C(=O)N3CCOCC3)c2c1	64553293	WQGCRMZOSZRYNB-UHFFFAOYSA-N	284.359	2.578	0	50	CFAA	
CN(C)[C@H]1CCCN(CCc2ccc(F)c(F)c2)C1	152026764	RVEKAKWBTOBZAC-ZDUSSCGKSA-N	268.351	2.533	0	50	CFAA	
C[C@]1(C(=O)N[C@H]2CCCOc3ccccc32)C[C@@H]1F	424641228	OLLAMTBTOCEJID-WHOFXGATSA-N	263.312	2.765	0	50	CFAA	
COc1ccc(C(=O)c2ccc(OC)cc2OC)cc1	173362	VFTDVICZBGDMMB-UHFFFAOYSA-N	272.300	2.943	0	50	CFAA	biogenic
Clc1ccccc1OC1CN(Cc2ccncc2)C1	72164000	CEIQUPCRFJOTFD-UHFFFAOYSA-N	274.751	2.998	0	50	CFAA	
CC(C)Nc1nc(N)c(C(=O)c2ccc(F)cc2)s1	35324192	ADMIIUKPCJYVBT-UHFFFAOYSA-N	279.340	2.916	0	50	CFAA	
Cc1ccc(CCCC(=O)N2C[C@@H](C)N[C@H](C)C2)s1	154133703	OSHISXRGXYPQIT-VXGBXAGGSA-N	280.437	2.588	0	50	CFAA	
O=C(CCCc1ccc(Cl)cc1)NCc1ncc[nH]1	77341347	SWUYBWVPIZEELN-UHFFFAOYSA-N	277.755	2.702	0	50	CFAA	
O=C1NCCN(C(=O)CC2CCCCC2)c2ccccc21	336162240	JCIJBZIRQVDOSN-UHFFFAOYSA-N	286.375	2.733	0	50	CFAA	
CCNc1nc(C(=O)N2CCCc3occc3C2)cs1	290788158	XDMOPWVDEIQLDZ-UHFFFAOYSA-N	291.376	2.757	0	50	CFAA	
Cc1cccc(C(=O)N[C@H](C)CO[C@H]2CCOC2)c1Cl	179163861	KYNLJTBQIGXYAL-NEPJUHHUSA-N	297.782	2.572	0	50	CFAA	
CCc1nc(-c2ccc(C)c3ncccc23)n(C)n1	426640602	YZSFFLHGFCILIW-UHFFFAOYSA-N	252.321	2.901	0	50	CFAA	
CC(C)c1nc(CNC(=O)c2cc3ccccc3cn2)no1	222250870	MLEPRGZIJGGDFR-UHFFFAOYSA-N	296.330	2.671	0	50	CFAA	
CCCCN(C(=O)c1cn(C)c(C)cc1=O)C1CCCC1	426623171	FNENXRQDLJFNCT-UHFFFAOYSA-N	290.407	2.879	0	50	CFAA	
CCN(C[C@@H]1CCCO1)C(=O)Nc1cnn(C(C)(C)C)c1	179500364	KWSPNQAIHJAKAU-ZDUSSCGKSA-N	294.399	2.671	0	50	CFAA	
O=C1CCCN1c1ccc(CNc2nnc(C3CC3)o2)cc1	91440829	UEZUTQYROWSFJV-UHFFFAOYSA-N	298.346	2.686	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)c(C)c1	95347222	RLPWOYLYHZYWAW-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(C2CCOCC2)C1	91997142	TWPBKSWUMRUUCY-QGZVFWFLSA-N	273.376	2.746	0	50	CFAA	
CSCCCN1CC[C@H](Cc2cccc(CO)c2)C1	91551490	VDAOIUREZWIVDS-OAHLLOKOSA-N	279.449	2.796	0	50	CFAA	
COc1cccc([C@H](C)NC(=O)CCCc2cn[nH]c2)c1	97657333	TVWWOOHTMVLDHF-LBPRGKRZSA-N	287.363	2.618	0	50	CFAA	
c1ccc2[nH]c(-c3nc([C@H]4CCOC4)no3)cc2c1	96166853	NULHNWCGVDIEDU-JTQLQIEISA-N	255.277	2.722	0	50	CFAA	
Cc1ccc2c(c1)SCC(=O)N2C[C@H]1CCCO1	95362584	DJDJHYUKPFKLJX-LLVKDONJSA-N	263.362	2.613	0	50	CFAA	
Cc1ccc(C(N)=O)cc1-c1ccccc1CN(C)C	96149103	ZWCOMCZOUWNGAX-UHFFFAOYSA-N	268.360	2.823	0	50	CFAA	
COc1cc(NC(=O)c2ccc(C(C)=O)s2)ccc1O	438088020	HUWKBLCCSGHRHE-UHFFFAOYSA-N	291.328	2.917	0	50	CFAA	
CN1CCCC[C@H]1CCC(=O)NCCCOC1CCCC1	352628123	JEVSOFAKCVOXGE-HNNXBMFYSA-N	296.455	2.716	0	50	CFAA	
CO[C@H](C)c1ccc(-c2cnc3cc(C(=O)O)nn3c2)cc1	534630551	IEWSKSYSHIIZDN-SNVBAGLBSA-N	297.314	2.802	0	50	CFAA	
O=C(c1ccccc1)N1CCN(CC2=CCCCC2)CC1	450222248	BABIHBNNTSRIBJ-UHFFFAOYSA-N	284.403	2.945	0	50	CFAA	
CCCc1nnc(NC(=O)CCc2ccc(F)c(F)c2)o1	1940197968	FAYDQCQTKXRONT-UHFFFAOYSA-N	295.289	2.872	0	50	CFAA	
C[C@H]1CN(c2nnc(-c3ccccn3)s2)CC(C)(C)O1	185542195	LMGPQXMCCAERNM-JTQLQIEISA-N	290.392	2.604	0	50	CFAA	
Cc1cccc(Cl)c1OCCN1CCC[C@H](O)CC1	670443127	PEKUDOBGJLFQFI-ZDUSSCGKSA-N	283.799	2.874	0	50	CFAA	
CC(C)c1ccc(NC(=O)CC2(O)CCC(O)CC2)cc1	1875261381	SUPVHCLJHIYVSJ-UHFFFAOYSA-N	291.391	2.805	0	50	CFAA	
Cc1cc(C)c(NC(=O)NC[C@@H](O)c2ccco2)c(F)c1	1875264096	HWDKASWTXWHNMI-GFCCVEGCSA-N	292.310	2.891	0	50	CFAA	
C[C@@H]1C[C@H]2CNC[C@H]2N1C(=O)CC1CCC2(CC1)CC2	1875319905	XRUAWYWYYXONIQ-VHDGCEQUSA-N	276.424	2.556	0	50	CFAA	
CCc1cc(N[C@@H](C)c2cnccn2)nc(CC)n1	894472138	PLJOTXQDWKVIDW-JTQLQIEISA-N	257.341	2.565	0	50	CFAA	
c1ccc(CNC2=NCC[C@H](c3ccccc3)N2)cc1	1776006329	RJOGNDLJSFMYGN-MRXNPFEDSA-N	265.360	2.867	0	50	CFAA	
Cc1cc(C)cc(C[C@H](C)N2C(=O)NC3(CCC3)C2=O)c1	277325634	XVUPBDUGGWJNLT-ZDUSSCGKSA-N	286.375	2.709	0	50	CFAA	
CC(C)=CCNc1ccc2nnc(C(C)(C)C)n2n1	302862188	VZHMKWXELALWCR-UHFFFAOYSA-N	259.357	2.800	0	50	CFAA	
Cc1cc(CN(CCO)[C@@H]2CCCc3ccccc32)on1	172257256	RQODTXMHPSKAKO-QGZVFWFLSA-N	286.375	2.855	0	50	CFAA	
COc1ccc([C@@H]2C[C@@H](C)CN2CCC2OCCO2)cc1	195565955	GMNKJOBJMRGVCS-CJNGLKHVSA-N	291.391	2.841	0	50	CFAA	
Clc1nc(NCc2cnccn2)c2ccsc2n1	698078130	XXVRGMYZMSKIJD-UHFFFAOYSA-N	277.740	2.747	0	50	CFAA	
CCc1nc(C)c(C(=O)NC2(C3CCC3)CCC2)o1	576480073	SVYGKDSGZKTERU-UHFFFAOYSA-N	262.353	2.998	0	50	CFAA	
O=C(/C=C/c1ccccc1)NCCc1nc2ccccc2[nH]1	146162	DPWOQDMHZNVSPQ-ZHACJKMWSA-N	291.354	2.935	0	50	CFAA	
c1cn(CC[C@H]2CCCOC2)c(-c2cnsc2)n1	1857674966	FSWSALSARFQKIH-LLVKDONJSA-N	263.366	2.823	0	50	CFAA	
N=c1[nH]c(Cn2ccnc2-c2ccccc2F)cs1	1875250072	VQSCEPFWLGQJRR-UHFFFAOYSA-N	274.324	2.607	0	50	CFAA	
NC(=S)NNc1c(Cl)cc(Cl)cc1Cl	168384	HLWGCUILUNSFII-UHFFFAOYSA-N	270.572	2.807	0	50	CFAA	in-vitro
CCn1cnc(C(=O)N(C)Cc2cccc(C)c2C)c1	615165398	CZXUBDPYDWEDTD-UHFFFAOYSA-N	271.364	2.792	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(Nc2c[nH]nc2C)n1	680373481	YQKPWOQUTQHGOB-UHFFFAOYSA-N	257.219	2.579	0	50	CFAA	
CC(C)(C)[C@@H]1CN(c2nccc3ncccc23)CCO1	1615587023	IKKHXHUCSGEZOX-AWEZNQCLSA-N	271.364	2.881	0	50	CFAA	
O=C(Nc1c[nH]c2ccccc12)c1csc(O)n1	1645451409	WIILVEHENWNVAA-UHFFFAOYSA-N	259.290	2.582	0	50	CFAA	
Cc1nc2cc(CNc3ncnc4cc[nH]c34)ccc2n1C	1772818312	PMCNQZBPMRBORO-UHFFFAOYSA-N	292.346	2.765	0	50	CFAA	
CC[C@H](C)NC(=O)NC(C(F)(F)F)C(F)(F)F	2975517	JJMIZFIRKGFFBT-BYPYZUCNSA-N	266.185	2.577	0	50	CFAA	biogenic
NC(=O)c1ccc(OC/C=C/c2ccccc2)cc1	16527051	VZOKHIGLKDOCGC-QPJJXVBHSA-N	253.301	2.878	0	50	CFAA	
Cc1ccccc1NC(=S)N1C[C@H](C)O[C@H](C)C1	17748815	MXJXCNQKNTXSRO-TXEJJXNPSA-N	264.394	2.801	0	50	CFAA	
CCC[C@@H]1C=CCN1C(=O)c1c(C)cc(C)nc1O	1857707426	RQWBFMFKSGGBFH-GFCCVEGCSA-N	260.337	2.585	0	50	CFAA	
CN1CC[C@@H](n2ccnc2-c2cccc3c2ccn3C)C1	1875249085	FEFCGZGNNQOJKH-CYBMUJFWSA-N	280.375	2.918	0	50	CFAA	
Cc1ccccc1-c1cc(NC(=O)[C@H]2CO[C@@H](C)C2)[nH]n1	225490685	CKTOTVRCLCMIFF-NWDGAFQWSA-N	285.347	2.749	0	50	CFAA	
Cc1ccccc1-c1cc(NC(=O)[C@H]2CO[C@H](C)C2)[nH]n1	225490713	CKTOTVRCLCMIFF-VXGBXAGGSA-N	285.347	2.749	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)C(C)(C)c1cccnc1	334280905	GZLAFUSIFOFQEW-UHFFFAOYSA-N	296.370	2.957	0	50	CFAA	
CCO[C@@H]1C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccco1	341885915	OEDFRQDFHUJYFE-BMFZPTHFSA-N	285.343	2.910	0	50	CFAA	
Fc1ccccc1CO[C@H]1CCCN(c2ncccn2)C1	369542439	TWNZNNHEXBHMHH-AWEZNQCLSA-N	287.338	2.801	0	50	CFAA	
CC(=O)[C@@H]1C[C@H](c2nc(-c3coc(C)n3)no2)C1(C)C	809508344	YHZRAZDQNNYGAO-VHSXEESVSA-N	275.308	2.752	0	50	CFAA	
O=C(c1ccns1)N1CCC[C@H]1c1ccccn1	1262605392	WGXHMUHQWDAHDJ-NSHDSACASA-N	259.334	2.515	0	50	CFAA	
O=C(NC1CCN(C2CC2)CC1)c1cccc(Cl)c1F	125610941	HASYVYWLVHKCSE-UHFFFAOYSA-N	296.773	2.836	0	50	CFAA	
O=C(C[C@@H]1OCc2ccccc21)NCc1ccccc1	1124201767	MDIKFAUOSCQSRA-INIZCTEOSA-N	267.328	2.964	0	50	CFAA	
CN(c1cnc2ccccc2n1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	2100544929	BOAQLNRNEJMDDB-KPWCQOOUSA-N	283.375	2.616	0	50	CFAA	
CN(CC[C@@H](O)c1ccccc1)CC1(CO)CCCC1	670442156	YISZRXIJFHDIID-MRXNPFEDSA-N	277.408	2.595	0	50	CFAA	
C[C@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccc(F)cc3)N2C1	2325864565	SLYIKWFPAJKTRU-YWPYICTPSA-N	275.371	2.946	0	50	CFAA	
CC(C)(NC(=O)C[C@H](N)c1ccccc1)c1nccs1	227602892	DTMGCBDWFCWHPJ-LBPRGKRZSA-N	289.404	2.585	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccc2c(c1)OCO2	311776	DBEBROHPAUQDDP-UHFFFAOYSA-N	285.299	2.605	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccccc2C(N)=O)c(C)c1	588444	ZJSCOKABPYAMQW-UHFFFAOYSA-N	268.316	2.655	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CCO)c1ccccc1	2541627	SMEMODSNLZWKBF-GFCCVEGCSA-N	251.326	2.635	0	50	CFAA	
CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl	2569921	IEUHWNLWVMLHHC-UHFFFAOYSA-N	280.082	2.663	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)c1ccccc1	2579364	NWPYPMKFDWKQEJ-GFCCVEGCSA-N	293.363	2.942	0	50	CFAA	
O=C1C=CC(=O)N1c1cc(C(F)(F)F)ccc1Cl	3885907	FOXJLKZHQDGHLK-UHFFFAOYSA-N	275.613	2.788	0	50	CFAA	
O=C(COc1ccc(F)cc1)N1CCCCCCC1	6725562	LQGWOPOTJPNRHF-UHFFFAOYSA-N	265.328	2.997	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	1399371	KRWUJYKNZKVPSX-UHFFFAOYSA-N	265.268	2.690	0	50	CFAA	
CN1CCC[C@H](NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)C1	248144312	RGBQDYQEZUMJJX-SOUVJXGZSA-N	292.810	2.654	0	50	CFAA	
COc1ccccc1-n1nc(C)nc1CN1C[C@@H]2CC[C@@H]1C2	102612969	GJOOBFYKAMBKSQ-ZIAGYGMSSA-N	298.390	2.569	0	50	CFAA	
CCc1ccc(CCC(=O)Nc2ccc(C(N)=O)cc2)cc1	10334013	NYYUCAHEOBGATI-UHFFFAOYSA-N	296.370	2.919	0	50	CFAA	
O=C(NC1CCCC1)c1ccc(CN2CCCC2)cc1	10338050	LMKQGFHZSRIISP-UHFFFAOYSA-N	272.392	2.955	0	50	CFAA	
O=C(c1ccc(-c2ccccc2CO)nc1)N1CCCCC1	67852193	CGXKZCPTSAQASR-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
CNC(=O)[C@H](C)N(C)Cc1cccc(-c2ccco2)c1	65427046	XALJILWYUQJRCG-LBPRGKRZSA-N	272.348	2.513	0	50	CFAA	
O=C(Nc1cnc2n1CCCC2)c1ccc(Cl)cn1	67805862	OAEWNIYZAJAROS-UHFFFAOYSA-N	276.727	2.520	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)c1	179466033	GFGLFUJCXIITJW-GFCCVEGCSA-N	263.385	2.709	0	50	CFAA	
CCCCNC(=O)c1cc(Br)ccc1N	67796640	ROFLCIRPNMKFJO-UHFFFAOYSA-N	271.158	2.561	0	50	CFAA	
N#Cc1cccc2c(I)c[nH]c12	144702193	UKENBFMERQCASF-UHFFFAOYSA-N	268.057	2.644	0	50	CFAA	
CNC(=O)C[C@H](C)N(C)C/C(C)=C/c1ccccc1	65395760	ZBBJEDDVTJGHJV-UELRPHRMSA-N	260.381	2.546	0	50	CFAA	
O=C(O)c1ccc(NC(=O)c2ccccc2F)cc1	3195940	FZJCDIMBKJXQMN-UHFFFAOYSA-N	259.236	2.776	0	50	CFAA	
C[C@@H]1CCC[C@@H](CC(=O)Nc2cccc(-n3cnnn3)c2)C1	355920780	HLBDEJHINLFOQJ-CHWSQXEVSA-N	299.378	2.817	0	50	CFAA	
NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)cc2)c1	37982012	DLQNVOXBCUHYDK-UHFFFAOYSA-N	292.697	2.830	0	50	CFAA	
CSC[C@H](C)N[C@@H](C)c1ccc2c(c1)OCO2	131585711	XTZZDGAGSLXOLZ-UWVGGRQHSA-N	253.367	2.817	0	50	CFAA	
CC/C=C/CC(=O)N1CCc2nc(-c3cccnc3)[nH]c2C1	216052822	NSDFQSKMRMQKNU-ONEGZZNKSA-N	296.374	2.713	0	50	CFAA	
CCOc1cccc(CNC[C@@H]2CCOC3(CCC3)C2)n1	449473726	IJKNVLSOQYTUID-CQSZACIVSA-N	290.407	2.919	0	50	CFAA	
C[C@H](C(=O)N[C@@H](C(=O)O)c1ccc(Cl)c(F)c1)C1CC1	262754391	ABIHSBDSXKKZLP-JVXZTZIISA-N	299.729	2.767	0	50	CFAA	
O=C(O)CN1CCCC[C@H]1c1nc2ccccc2s1	238155485	KPNOKPBLOWOMTK-NSHDSACASA-N	276.361	2.908	0	50	CFAA	
CN(C(=O)c1cn[nH]c1)[C@@H]1C[C@@H](Oc2ccccc2)C1(C)C	288224877	PNWGBUPURUOUER-HUUCEWRRSA-N	299.374	2.728	0	50	CFAA	
CN1CCC(CC(=O)N[C@H](c2ccccc2)C(F)F)CC1	294174231	VXDJGWPRIBBHGD-OAHLLOKOSA-N	296.361	2.841	0	50	CFAA	
O=C(NC1(CO)CCC1)c1csc2ccccc12	162276699	SUBAMLYWIXOWPP-UHFFFAOYSA-N	261.346	2.546	0	50	CFAA	
NC(=O)c1cc(CCCOc2ccccc2)ccc1F	91548093	MLUFECHPIWULTA-UHFFFAOYSA-N	273.307	2.936	0	50	CFAA	
Cc1ccc(CCNC(=O)[C@H](C)n2ccnc2C(C)C)o1	95385220	REJGMBVKTUYLND-ZDUSSCGKSA-N	289.379	2.828	0	50	CFAA	
CCc1nnc(NCc2ccc3c(c2)CC(C)(C)O3)o1	91625819	CJIQTZCHCSAYEP-UHFFFAOYSA-N	273.336	2.958	0	50	CFAA	
COCCC[C@]1(CO)CCCN(C(=O)C2(C)CCCC2)C1	91846635	LNHTWUDEZMYWNW-QGZVFWFLSA-N	297.439	2.594	0	50	CFAA	
O=C(O)[C@H]1[C@H](C(=O)Nc2ccccc2)[C@H]2C=C[C@H]1C21CC1	247380945	JGZAZUCSEKJCFS-AAVRWANBSA-N	283.327	2.538	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)C(=O)Nc1cccnc1	299783119	UCHQEFMHJYIXMK-ZDUSSCGKSA-N	263.341	2.505	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)c3nn(C)c(C)c3Cl)C[C@@H]2C1	299793732	HMWVDXQBMSHRTC-NEPJUHHUSA-N	293.798	2.810	0	50	CFAA	
O=C(Nc1ncc[nH]1)[C@H](Cc1ccccc1)n1cccc1	575443508	ZSNYHXFEDORBBX-AWEZNQCLSA-N	280.331	2.634	0	50	CFAA	
CC(C)C1=NO[C@H](C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)C1	827900409	MYGZWEXIWDBZEP-WXVXMEIJSA-N	290.407	2.824	0	50	CFAA	
C[C@@H]1CCCCN1C[C@@H]1CCCN(c2ncc(F)cn2)C1	269470304	IUVKFZVETVUELB-KGLIPLIRSA-N	292.402	2.707	0	50	CFAA	
C[C@@H](c1ncnn1Cc1ccccc1)N1CCCCC1	670439853	QBAFMXIPRXHQEZ-AWEZNQCLSA-N	270.380	2.873	0	50	CFAA	
CC(C)c1nc(CN2CCC[C@@H](c3cc[nH]n3)C2)co1	670462939	BOMDOWREEYCSQA-GFCCVEGCSA-N	274.368	2.901	0	50	CFAA	
CCCOC[C@H]1CCN(c2cnc3ccccc3n2)C1	670444347	KGIWPNFESUIGHL-ZDUSSCGKSA-N	271.364	2.883	0	50	CFAA	
Cn1cnc2cc(OC[C@@H]3C[N@]3Cc3ccccc3)ccc21	1875379828	XVCBWRBSKYBUDK-BTYIYWSLSA-N	293.370	2.837	0	50	CFAA	
O=C(NCCC[C@H]1CCCCO1)NCc1cccc(F)c1	186345048	VCPXNGPJXWIDPF-OAHLLOKOSA-N	294.370	2.974	0	50	CFAA	
CC(C)(C)OC(=O)NC1(CCO)CCC(F)(F)CC1	1772716844	BHFGREQIPRECKZ-UHFFFAOYSA-N	279.327	2.842	0	50	CFAA	
c1cc(OC2CCC2)cc(CN[C@@H]2CCCn3nccc32)n1	1775994706	UWSSCJYZBJHFQQ-MRXNPFEDSA-N	298.390	2.834	0	50	CFAA	
CCNC(=O)c1ccc(NCc2cnccc2C)cc1	135445968	RXHSOOHKRLHRPR-UHFFFAOYSA-N	269.348	2.752	0	50	CFAA	
CC[C@H](NC[C@H](C)[S@](C)=O)c1ccccc1F	166179271	RUVLDPYXCXHSNK-SIMVJXQJSA-N	257.374	2.633	0	50	CFAA	
CCc1cc2c(N3CCCOC[C@H]3C)ncnc2s1	676491912	BUCIGMVPUNFERV-SNVBAGLBSA-N	277.393	2.869	0	50	CFAA	
Cn1cnc2cc(C(=O)OC/C=C/c3ccccc3)cnc21	170597268	SZYYPGIZFXOIDO-VMPITWQZSA-N	293.326	2.839	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)CCc1ccco1	188729879	RWBKWQWWTOTNIT-DOMZBBRYSA-N	279.380	2.780	0	50	CFAA	
C=CC(=O)N1CC[C@@H]2[C@@H](CCCN2Cc2ccccc2)C1	408525925	QDCMTSNREPSPKI-DLBZAZTESA-N	284.403	2.686	0	50	CFAA	
CCc1oc(C(=O)O)cc1CN(C)c1c(C)noc1C	652416281	YUJMCWPXWSNZMG-UHFFFAOYSA-N	278.308	2.781	0	50	CFAA	
CCOC1CC2(CCN(C(=O)N3CCCC[C@H]3C)C2)C1	655591011	VCGQBLQBYXXOJX-VQCLRJIVSA-N	280.412	2.872	0	50	CFAA	
CCc1cnc(CN2c3ccccc3CC[C@@H]2CCO)o1	572514253	NITPXNFWRKWIQD-CQSZACIVSA-N	286.375	2.941	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H]2CC23CCNCC3)c1	70252034	ALTHZMMQMYXMQG-CQSZACIVSA-N	258.365	2.632	0	50	CFAA	
C=CC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1	791304475	DTAPKQDIAINXIF-UHFFFAOYSA-N	278.783	2.607	0	50	CFAA	
Cc1nc([C@H]2CCCN(c3ccc(Cl)c(C)n3)C2)n[nH]1	1506396272	CBLQTELDGJDTHN-NSHDSACASA-N	291.786	2.854	0	50	CFAA	
Cc1ccsc1CCNC(=O)[C@]1(C)CCCCO1	457702613	WAFYMWDCPZIHOB-AWEZNQCLSA-N	267.394	2.674	0	50	CFAA	
Cc1ccc(Cl)c(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c1F	1772710720	ZVOWJYAFYBRBQZ-GBIKHYSHSA-N	269.747	2.600	0	50	CFAA	
O=C(C1CCN(CC2CCCCC2)CC1)N1CCCC1	5612804	YYFLWZYFBSLRLQ-UHFFFAOYSA-N	278.440	2.901	0	50	CFAA	
CC(C)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1	12382543	OTQGLDHSAXRTQK-UHFFFAOYSA-N	280.799	2.943	0	50	CFAA	
COC(=O)c1cc(Br)cc2cc[nH]c12	14984797	YSFZPMNRVJTVIV-UHFFFAOYSA-N	254.083	2.717	0	50	CFAA	
CC=C(C)c1nc(-c2cccc(CN3CCOCC3)c2)no1	1857527829	BABJCPQSAOLIDE-UHFFFAOYSA-N	299.374	2.992	0	50	CFAA	
C1CCN2C[C@H](c3noc([C@@H]4C[C@@H]4C4CC4)n3)OC[C@@H]2C1	333618846	IBMMUQYNBKUOOE-REWJHTLYSA-N	289.379	2.509	0	50	CFAA	
O=C(COc1ccccc1Cl)Nc1ccccc1CO	5034860	IRXDIXNKMVRHJW-UHFFFAOYSA-N	291.734	2.850	0	50	CFAA	
CCOc1ccccc1NC(=O)CN1CCC[C@H](C)C1	5960340	TWONGAUIMUMGFF-ZDUSSCGKSA-N	276.380	2.756	0	50	CFAA	
CCOC(=O)c1cc(C)sc1NC(=O)c1cccnc1	13326772	FRMAUTAEIFUIRJ-UHFFFAOYSA-N	290.344	2.881	0	50	CFAA	
COCC[C@@H](C)N1CCCN(c2ccccc2)CC1	268021988	VZMDESVWMYINJL-OAHLLOKOSA-N	262.397	2.624	0	50	CFAA	
C[C@@H]1CCN(Cc2cnc(N(C)C)s2)CCS1	276989897	GQAASOJGCQVSCY-SNVBAGLBSA-N	271.455	2.537	0	50	CFAA	
Cc1ccc(CN[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)cn1	678925015	VQEJXAOQSRRAET-ARFHVFGLSA-N	272.392	2.827	0	50	CFAA	
Cc1ccc(C(=O)Nc2c3n(cnc2=S)CCN3)cc1	2050024963	KPYVVBPDULVCCV-UHFFFAOYSA-N	286.360	2.599	0	50	CFAA	
Nc1cc(=N[C@H]2CCc3ccccc32)[nH]c(C(F)(F)F)n1	2325758948	QEGBMGSTIDTUEG-JTQLQIEISA-N	294.280	2.599	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@]3(CC=CCC3)C2)c(=O)[nH]1	114438668	XOQDTGFIBMPYCD-QGZVFWFLSA-N	286.375	2.646	0	50	CFAA	
CCN(CC)C(=O)c1ccccc1Br	29531	BYMBWCOGISFGJL-UHFFFAOYSA-N	256.143	2.931	0	50	CFAA	in-vitro
O=C1c2ccc(F)cc2C(=O)N1Cc1ccccc1	198528	ANNHHMVJIAKWIT-UHFFFAOYSA-N	255.248	2.622	0	50	CFAA	
O=C(O)c1cccc2c1C(=O)N(C1CCCCC1)C2	279419	XYKKADDSCIPBOO-UHFFFAOYSA-N	259.305	2.673	0	50	CFAA	
CC(C)N(C(=O)c1ccc(C(=O)N(C)C)cc1)C(C)C	296506	BGQLQIIBTYXIQT-UHFFFAOYSA-N	276.380	2.647	0	50	CFAA	
O=Cc1ccccc1OC(=O)c1cc2ccccc2oc1=O	332798	BFUMFYWCSINICO-UHFFFAOYSA-N	294.262	2.825	0	50	CFAA	
O=C(C1CCC(c2ccccc2)CC1)N1CCOCC1	333443	HBODOOYQJYFOEK-UHFFFAOYSA-N	273.376	2.819	0	50	CFAA	
CC(C)c1ccccc1OCCCCNCCO	2899467	QHSUKZZVGXQAPW-UHFFFAOYSA-N	251.370	2.551	0	50	CFAA	
COc1ccc(CCNC(=O)[C@@H](C)Oc2ccccc2)cc1	2983308	PPEOTMIICWFPPK-CQSZACIVSA-N	299.370	2.821	0	50	CFAA	
CC(C)N1C(=O)c2ccccc2[C@]1(O)c1ccccc1	3172233	YHMPJMHSEDZKKI-QGZVFWFLSA-N	267.328	2.744	0	50	CFAA	
CN(C1CCCCC1)S(=O)(=O)c1ccc(F)c(F)c1	3259428	ULMHLCMNPIBZPK-UHFFFAOYSA-N	289.347	2.918	0	50	CFAA	
Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)no1	4512150	RTQJRIIWDPALCV-UHFFFAOYSA-N	283.287	2.594	0	50	CFAA	
CCC(=O)Nc1cccc(C(=O)Nc2cccc(C)n2)c1	4731900	SWBPRVXBMOROSC-UHFFFAOYSA-N	283.331	2.991	0	50	CFAA	
CC(=O)N[C@H]1C(=O)N(Cc2ccccc2)c2ccc(C)cc21	100639644	ZHAZVRCRVDAIKA-QGZVFWFLSA-N	294.354	2.719	0	50	CFAA	
CCOc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1O	8914465	HMYCKJCRVNXHCN-UHFFFAOYSA-N	282.299	2.694	0	50	CFAA	
CC(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	10463180	SLCCSMHZDGALQP-UHFFFAOYSA-N	297.298	2.520	0	50	CFAA	
COc1ccc(CCNC(=O)c2ccc(OC)c(C)c2)cc1	9140018	LFNBLPVTJFIYJX-UHFFFAOYSA-N	299.370	2.985	0	50	CFAA	
CC[C@@H](CO)N(Cc1ccsc1)Cc1ccccn1	55182734	LQDQRWHDWHUQSY-HNNXBMFYSA-N	276.405	2.916	0	50	CFAA	
Cc1ccnc(NC(=O)c2c(C)c3ccccc3[nH]c2=O)c1	170624548	LNMYQTQGQJPQEP-UHFFFAOYSA-N	293.326	2.792	0	50	CFAA	
Cc1c[nH]c(CN(C)C[C@H](C)Oc2ccccc2)n1	20601546	JIEOCSXJJWKSTL-ZDUSSCGKSA-N	259.353	2.617	0	50	CFAA	
Cc1ncoc1C(=O)N(C)CCn1ccc2ccccc21	20773827	POSLRQRIBAAALW-UHFFFAOYSA-N	283.331	2.710	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)C1CCCC1	249695529	QWYOTPGLUBJPNG-HUUCEWRRSA-N	264.413	2.652	0	50	CFAA	
CC1=NCCN1C(=O)Nc1cccc(C(F)(F)F)c1	25663074	AUARWEHDGNMACY-UHFFFAOYSA-N	271.242	2.971	0	50	CFAA	
CC(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1	30550	ZQBWIUXRMSPVGL-UHFFFAOYSA-N	264.344	2.520	0	50	CFAA	
CN1CC[C@H]2[C@@H](CCCN2C(=O)C2(C3CCC3)CCC2)C1	334565769	RUFAVBVFWBKPSW-HOCLYGCPSA-N	290.451	2.900	0	50	CFAA	
CC[C@H](COC)NC(=O)N1CCC[C@H]1Cc1ccccc1	129484353	PZRKQFVGHOBKHT-CVEARBPZSA-N	290.407	2.828	0	50	CFAA	
COc1ccc(CN2CC[C@]3(CCCO3)CCC2=O)cc1	72174062	PLRXWFMSMUKNCL-KRWDZBQOSA-N	289.375	2.757	0	50	CFAA	
CCCc1ccc(CN2CCC[C@@]3(C2)CN(C)C(=O)O3)o1	215053812	UKZSHHSAYUDAIU-INIZCTEOSA-N	292.379	2.649	0	50	CFAA	
CO[C@@H]1CCCN(Cc2cccc(Cn3cccn3)c2)C1	215281888	DQCFCTZOXMTSIT-QGZVFWFLSA-N	285.391	2.542	0	50	CFAA	
Cc1ccc(C(N)=O)cc1-c1ccnc2c1ccn2C	72174035	SONMZHBXGOLNCO-UHFFFAOYSA-N	265.316	2.648	0	50	CFAA	
COc1cc(C)nc(N[C@@H]2COc3c(C)cccc3C2)n1	357809824	CXAYVPHFGKKCKF-ZDUSSCGKSA-N	285.347	2.518	0	50	CFAA	
Cc1c(C)c(C)c(CNC(=O)c2cccc[n+]2[O-])c(C)c1C	151304274	HKKKNITXWXSPEJ-UHFFFAOYSA-N	298.386	2.792	0	50	CFAA	
Cc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1CCOC1	219215537	YPINFBNFAOKHBC-SNVBAGLBSA-N	273.254	2.533	0	50	CFAA	
O=C(NCCc1cccc(-c2ccccc2)c1)[C@H]1CCNC1	158859095	ZLNONUMWSJZFIV-SFHVURJKSA-N	294.398	2.622	0	50	CFAA	
COC(C)(C)C[C@@H](C)Nc1ccnc2c1cnn2C	287407638	SPDICSODUJQIHS-SNVBAGLBSA-N	262.357	2.584	0	50	CFAA	
CN(Cc1nc(-c2cccs2)no1)C(=O)C1CCCC1	72117747	KNTOTMOQUZRFSZ-UHFFFAOYSA-N	291.376	2.947	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NCC[C@H]1CCOC1	222636362	PYBWZUUMDPPUEP-NSHDSACASA-N	267.756	2.805	0	50	CFAA	
CC1(C)C[C@]1(C(=O)N1Cc2c[nH]nc2C1)c1ccccc1	615129189	RZSCNTBRFMZAKP-QGZVFWFLSA-N	281.359	2.620	0	50	CFAA	
Cc1cc(CN(C)C(=O)CC[C@H](C)N2CCCC2)ccn1	426690268	JBCXXMITXNQYEM-HNNXBMFYSA-N	289.423	2.613	0	50	CFAA	
COC(=O)c1ccc(C(F)F)nc1Br	238383121	LJNONQWGESCKJT-UHFFFAOYSA-N	266.041	2.568	0	50	CFAA	
CCn1c(C)nnc1Cn1ccc(-c2ccccc2)n1	180380131	DADNBVIPWJPVNK-UHFFFAOYSA-N	267.336	2.518	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1ccc(Cl)o1	267429447	MTJAWTKFALFWGE-BXKDBHETSA-N	271.744	2.724	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)N1Cc2ccccc2C1	96162956	LSUFFOSPGFRXJF-UHFFFAOYSA-N	270.336	2.585	0	50	CFAA	
CCS[C@H](C)c1nc(-c2ccc(C)nn2)no1	95513227	XCLKUQRYRNNHRS-MRVPVSSYSA-N	250.327	2.649	0	50	CFAA	
CCOCCCNC(=O)c1ccc(-c2ccncc2)cc1	426430736	MLJOCLJBMSGZBJ-UHFFFAOYSA-N	284.359	2.905	0	50	CFAA	
CCn1nc(-c2cccc([C@H](C)OC)c2)nc1N(C)C	96135654	TVBVOKGJJWINAO-NSHDSACASA-N	274.368	2.738	0	50	CFAA	
CCc1nc2cc(CCN3CCCC3=O)ccc2o1	91831093	YWJHNDZCOWYNOJ-UHFFFAOYSA-N	258.321	2.555	0	50	CFAA	
C(=C/c1nnc([C@@H]2CCOC2)o1)\c1ccc2c(c1)CCO2	299742656	ICZHSEIBQCKUQD-CXLRFSCWSA-N	284.315	2.679	0	50	CFAA	
CCOCCC(=O)N[C@@H](C)c1ccc(OCC)c(F)c1	534675330	UFRREBXIOGJLIT-NSHDSACASA-N	283.343	2.828	0	50	CFAA	
CCC[C@H](CNC(=O)c1ccc(C)n1C(F)F)N(C)C	534662400	LZNBEXUBPYWACT-LLVKDONJSA-N	287.354	2.652	0	50	CFAA	
Cc1ccc(CC2(NC(=O)[C@H]3CCCCN3C)CC2)cc1	534585471	KFVGNDLXTPQXAQ-MRXNPFEDSA-N	286.419	2.671	0	50	CFAA	
Cc1cc(CC(=O)NCc2nc(C(C)(C)C)cs2)on1	299768933	NPGREDCHTNHFLH-UHFFFAOYSA-N	293.392	2.596	0	50	CFAA	
COC(=O)N1CCCC[C@@H]1c1n[nH]c(-c2ccccc2)n1	824156848	WMOYGDCXLLRDMJ-GFCCVEGCSA-N	286.335	2.765	0	50	CFAA	
Cc1cc(C)c2ncn(CC3(C)CCOCC3)c(=O)c2c1	584901075	HRKPGUXQVUZMCE-UHFFFAOYSA-N	286.375	2.830	0	50	CFAA	
O=C(Cc1ccsc1)NCCCC[C@@H]1CCCO1	584899971	KYDQQQOCDXEKMC-CYBMUJFWSA-N	267.394	2.756	0	50	CFAA	
CCc1nnc(CNC(=O)N2CCCCCCC2)s1	584890087	WWCKRCJXHYXYAK-UHFFFAOYSA-N	282.413	2.576	0	50	CFAA	
Cc1nc2c([nH]1)CN(C(=O)CCCc1cccs1)CC2	670459543	XXGXUTAWAIJIOF-UHFFFAOYSA-N	289.404	2.687	0	50	CFAA	
c1ccc2c(Cc3nnc4n3CCCC4)c[nH]c2c1	863967338	TUBMXOKWDDZDEB-UHFFFAOYSA-N	252.321	2.687	0	50	CFAA	
Cc1ccc(C(=O)N[C@]2(CO)CC[C@@H](C)C2)c(F)c1F	1875330606	VEGMEVPTBOJQRA-RFAUZJTJSA-N	283.318	2.554	0	50	CFAA	
CC(C)c1nnsc1CN(Cc1nccn1C)C1CC1	244898904	ZDUHXSXEBAADFJ-UHFFFAOYSA-N	291.424	2.560	0	50	CFAA	
Cc1ccccc1C[C@@H](C)c1nc(-c2cc(N)ncn2)no1	896334066	BALXBTVRKQIHKF-LLVKDONJSA-N	295.346	2.763	0	50	CFAA	
C[C@H]1C[C@@H](CNC(=O)NCCCc2ccccc2)CCO1	271268065	BYNJYDVKMBZYEI-HOCLYGCPSA-N	290.407	2.734	0	50	CFAA	
CC1=Nc2ccc(Cl)cc2[C@](O)(c2ccccc2)N1N	60138509	IEQYCNKKNGEMAN-OAHLLOKOSA-N	287.750	2.773	0	50	CFAA	in-vitro
Cc1c[nH]cc1C(=O)N1CCn2c(Cl)ccc2[C@@H]1C	585088147	MQNOUNMLLMCPDU-JTQLQIEISA-N	277.755	2.995	0	50	CFAA	
CCNC(=O)c1ccc(-c2cccc(N)c2)cc1F	85477161	JFZBPXLNXMCJJH-UHFFFAOYSA-N	258.296	2.825	0	50	CFAA	in-vitro
Cc1n[nH]cc1CNC(=O)N1CCCC2(CCCCC2)C1	274337413	AFTBCQPKBZUUMZ-UHFFFAOYSA-N	290.411	2.974	0	50	CFAA	
O=C(Nc1cnc(-c2ccccc2)s1)[C@H]1CCCN1	170070787	OFARXCCNMHUGRF-LLVKDONJSA-N	273.361	2.501	0	50	CFAA	
O=C(N[C@@H]1C[C@@H]1c1ccc(F)cc1)c1cc(C2CC2)[nH]n1	170596092	KGAAHMFUOHWZLE-TZMCWYRMSA-N	285.322	2.712	0	50	CFAA	
NC(=O)Nc1ccc(F)cc1OCCC(F)(F)F	282841358	RKCOSMZPZSHSPI-UHFFFAOYSA-N	266.194	2.648	0	50	CFAA	
C[C@@H](O)C[C@H]1CCCN1c1ncccc1Br	225542196	BAZSYVONXLOCEC-NXEZZACHSA-N	285.185	2.584	0	50	CFAA	
O=C1N[C@@H](c2cccnc2)C(=O)N1c1cccc(Cl)c1	761003064	GSEMEGPVJJVGNC-LBPRGKRZSA-N	287.706	2.533	0	50	CFAA	
CC(C)CNC(=O)C1(c2ccccc2)CCOCC1	1069299	WPBDVSQLBFLPPC-UHFFFAOYSA-N	261.365	2.507	0	50	CFAA	
CC1(C)C[C@@H]1NC(=O)c1cc(Cl)cc(F)c1N	331917439	DZXAYKZJEBVSPM-VIFPVBQESA-N	256.708	2.590	0	50	CFAA	
CCNC(=O)c1cc(OCC)c(OCC)c(OCC)c1	1190033	NUCGPYAQFCPBPZ-UHFFFAOYSA-N	281.352	2.632	0	50	CFAA	
CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)NC2=O)cc1Cl	72281	OCYVBRVPYQVYNR-XAPLUZPNSA-N	294.738	2.698	0	50	CFAA	
CC(C)N1CCC(NC(=O)c2c(F)cccc2F)CC1	12382529	FJEVXOJWHWKHTG-UHFFFAOYSA-N	282.334	2.567	0	50	CFAA	
Cc1cc(NC(=O)Cc2ccccc2Cl)no1	12756022	YZLWTYDAPROPEH-UHFFFAOYSA-N	250.685	2.818	0	50	CFAA	
CCCc1cc(C(=O)NC[C@H]2CCCO2)cs1	13331202	YAGQYNOGHRZJBF-LLVKDONJSA-N	253.367	2.609	0	50	CFAA	
Nc1cncc(N2CCC3(CCc4ccccc43)CC2)n1	1857680363	HPHVLZUMEVKUFX-UHFFFAOYSA-N	280.375	2.543	0	50	CFAA	
Cc1nc2ccnn2cc1C(=O)N1C[C@@H](C)CC(C)(C)C1	336184882	BKHCIBFHKUFYCG-NSHDSACASA-N	286.379	2.546	0	50	CFAA	
CCN(c1ccccc1)c1cc(N2CC[C@@H](OC)C2)ncn1	432318378	RBWYEUXHDIJNAV-OAHLLOKOSA-N	298.390	2.860	0	50	CFAA	
O=C(Nc1ccccc1)c1cccc(CN2CCOCC2)c1	20451454	OCJHMSYRRYNTKT-UHFFFAOYSA-N	296.370	2.771	0	50	CFAA	
CN(C(=O)[C@@H]1CC=CCC1)[C@H](C(=O)O)c1ccccc1	584908012	DFBLSHAZNNDITO-KGLIPLIRSA-N	273.332	2.627	0	50	CFAA	
CCc1nn(C)c(CC)c1CNC[C@H]1CCO[C@@H]1C(C)C	163084826	USSDEQWYEVVHCF-CXAGYDPISA-N	293.455	2.696	0	50	CFAA	
Cn1ccc2cccc(NC[C@@H](O)CC3(O)CCCC3)c21	905336480	WWDFESUOYKHZDV-AWEZNQCLSA-N	288.391	2.646	0	50	CFAA	
C[C@@H]1CCCN1C(=O)CCN1C[C@@H]2C[C@@]2(c2ccccc2)C1	931933132	LRYFZNOORJAVID-AYBZRNKSSA-N	298.430	2.661	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CC[C@@H](c2ncc[nH]2)C1	404336056	RAHIMXDJTVRAHK-IGQOVBAYSA-N	273.380	2.552	0	50	CFAA	
Cc1c(C(=O)Nc2ccc(-c3ccno3)cc2)cnn1C	4744920	BPGGEEKAQAIVAD-UHFFFAOYSA-N	282.303	2.636	0	50	CFAA	
Cc1[nH]c2ncnc(N3CCC4(CC3)OC[C@@H]3C[C@@H]34)c2c1C	2325789511	UVIRGFKPJSXKIE-STQMWFEESA-N	298.390	2.580	0	50	CFAA	
Cc1csc(NC(=O)Cc2ccc(F)cc2)n1	355204	DCYYCTAICHOMME-UHFFFAOYSA-N	250.298	2.772	0	50	CFAA	
O[C@@H](COc1ccc(Cl)cc1)CN1CCCCC1	437673	ZGMJRMLXHLGNFX-CYBMUJFWSA-N	269.772	2.566	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1	439753	OCEVOKQSAMKYJY-QWHCGFSZSA-N	259.305	2.601	0	50	CFAA	
COC(=O)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F	609452	APDJUBDCWSXIFG-NSHDSACASA-N	294.273	2.646	0	50	CFAA	
CCCCOC(=O)C1=Cc2cccc(OC)c2OC1	3134618	SDSVDNSMDWEOSQ-UHFFFAOYSA-N	262.305	2.814	0	50	CFAA	
Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC[C@H]2CCCO2)c1	1459165	BEUDSKYAAAUSNQ-NWDGAFQWSA-N	297.782	2.711	0	50	CFAA	
COC(=O)c1sc(-c2ccc(OC)cc2)cc1N	2528653	CBUIWNUZMRQRPZ-UHFFFAOYSA-N	263.318	2.793	0	50	CFAA	
CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Cl	2886340	CTPAZYVPMWWSLN-UHFFFAOYSA-N	291.800	2.769	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc2c(c1)CCC2	6700302	IWJYIRIHJRTGRH-CABCVRRESA-N	285.343	2.781	0	50	CFAA	
CC(=O)c1csc(C[C@H](C)n2cc(Cl)cn2)n1	416404229	PVLXQAQCCMTUTF-ZETCQYMHSA-N	269.757	2.999	0	50	CFAA	
C[C@@H]1CN(c2nc3cc(F)ccc3o2)[C@H](C)CO1	114447195	FVEWJMSDZMSRKO-RKDXNWHRSA-N	250.273	2.581	0	50	CFAA	
Cc1cccc(C2(NC(=O)c3nccnc3N)CCCC2)c1	114685932	VGNVXZWJNCCORJ-UHFFFAOYSA-N	296.374	2.567	0	50	CFAA	
COc1ccc(C(=O)NCCc2ccccc2)cc1C	9140016	XDYWABROISRVOW-UHFFFAOYSA-N	269.344	2.976	0	50	CFAA	
CC[C@H](c1ccccc1OC)N(C)Cc1nc(C)no1	347541287	NNLJIXGQEOLVHD-CYBMUJFWSA-N	275.352	2.970	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c1OC	22018096	ALDVPIHLUBBLNN-JLJPHGGASA-N	291.391	2.660	0	50	CFAA	
C[C@@H](Cc1cccs1)NCCC(=O)Nc1cccnc1	65393509	IECPPKANWSMHPB-LBPRGKRZSA-N	289.404	2.693	0	50	CFAA	
COc1cccc([C@@H]2OC(=O)c3ccccc3[C@H]2C(=O)O)c1	3883243	HCMLUJXUFZVVMR-CABCVRRESA-N	298.294	2.775	0	50	CFAA	
O=C(NC[C@@H]1CCCCCN1)C1(c2ccccc2F)CC1	219107138	AKWFFDCZEJPLAB-ZDUSSCGKSA-N	290.382	2.506	0	50	CFAA	
Cn1cc(Cl)c(CN2CCC[C@H](C(F)(F)F)C2)n1	335544443	OHSDSTISZJRCLT-QMMMGPOBSA-N	281.709	2.848	0	50	CFAA	
C[C@H](O)[C@H]1C[C@H](C)CCN1CCc1cccs1	242292539	YNBWQYZNPYOSMS-MBNYWOFBSA-N	253.411	2.772	0	50	CFAA	
O=c1[nH]cnc2c1c(Cc1ccccc1)nn2C1CCCC1	40450006	LEXFCZFUPDGGAV-UHFFFAOYSA-N	294.358	2.826	0	50	CFAA	
C[C@H](C(=O)NCc1ccccc1C(F)(F)F)n1ccnc1	426667121	RKPYBFFAGXSKDB-SNVBAGLBSA-N	297.280	2.779	0	50	CFAA	
CCc1nnc(CN2C(=O)CSc3cc(C)ccc32)o1	95371742	BNZGEXYVDDHKEM-UHFFFAOYSA-N	289.360	2.579	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)Nc1cc(C2CC2)nn1C	96166090	VREYMQKUBIUUIR-UHFFFAOYSA-N	299.378	2.665	0	50	CFAA	
CC[C@H](Nc1cc(C)nc(N)n1)c1cc(C)ccn1	91649718	POKVLZRRSDSYBF-NSHDSACASA-N	257.341	2.634	0	50	CFAA	
C[C@@H](OCC1CC1)C(=O)Nc1ccc2nc(S)oc2c1	163559354	SKLMLFWNQLTJJB-MRVPVSSYSA-N	292.360	2.870	0	50	CFAA	
OC[C@H]1CCN(Cc2cc(C(F)(F)F)ccc2F)C1	92764280	UAVQPFYKURUOTQ-VIFPVBQESA-N	277.261	2.659	0	50	CFAA	
C[C@@H]1c2cccn2CCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1C2	248500706	VANYSLXLZYNZOE-ZOBORPQBSA-N	258.365	2.828	0	50	CFAA	
CNC(=O)CCN(C)Cc1ccc(C2CCCC2)s1	244875096	XMLSNHAAKLMZGE-UHFFFAOYSA-N	280.437	2.974	0	50	CFAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCCN(C2CCCC2)CC1	253618385	AXWQNAYIXZSWKE-YQQAZPJKSA-N	290.451	2.900	0	50	CFAA	
O=C(O)[C@@H](O)c1ccc(Cl)c(OC(F)F)c1Cl	263624987	VUAJQEMUKZLPIS-LURJTMIESA-N	287.045	2.713	0	50	CFAA	
CC[C@@H](NC(=O)c1cnn(CC)c1C)c1ncccc1C	534645500	NDVMGSWZYKDBRF-CQSZACIVSA-N	286.379	2.796	0	50	CFAA	
CCC[C@H](C(=O)OCC)[C@@H](CCC)C(=O)OCC	113360231	WWIDLUJSQINFMG-TXEJJXNPSA-N	258.358	2.945	0	50	CFAA	
CNc1ncccc1C(=O)N[C@H](C)c1nc(C)sc1C	299757672	MEVIBMKDVLRMTG-MRVPVSSYSA-N	290.392	2.688	0	50	CFAA	
COc1cccn2c(=O)c(CC(C)C)c(Cl)nc12	725245734	XSAKXNMVQRKJEY-UHFFFAOYSA-N	266.728	2.555	0	50	CFAA	
O=C(CCC(F)(F)F)NCCCC[C@H]1CCCO1	584902384	PTHNTIOWOKCQDB-JTQLQIEISA-N	267.291	2.794	0	50	CFAA	
COc1ccc(CC[C@H](C)N(C)CC2(C)COC2)cc1	670467521	JMRRKUAWFIZWEP-AWEZNQCLSA-N	277.408	2.985	0	50	CFAA	
CC(C)(O)c1ccc(OC[C@@H]2C[N@@]2C2CCC2)cc1	1875380327	LUXBHVBMZJSONL-YOEHRIQHSA-N	261.365	2.530	0	50	CFAA	
O=C1Cc2cc(-c3cc(O)cc4c3OCC4)cc(F)c2N1	1875325460	YHTVWAQAMLKHMQ-UHFFFAOYSA-N	285.274	2.628	0	50	CFAA	
Cc1nccnc1[C@@H](C)NC(=O)Cc1ccc(Cl)cc1	874667863	SXXJBJRIRGVUCC-LLVKDONJSA-N	289.766	2.858	0	50	CFAA	
CSc1nc(NCc2cccc(N)n2)cc(C(F)F)n1	952995754	XWOUVXLNTQLSAX-UHFFFAOYSA-N	297.334	2.725	0	50	CFAA	
C[C@H](O)CC(C)(C)CN[C@H](C)Cc1ccccc1O	1775992780	VBRNTAWESOZHGO-OLZOCXBDSA-N	265.397	2.710	0	50	CFAA	
C=CC(=O)Nc1ccc(C)cc1OC[C@@H]1CCCO1	1353214428	MNRZSKOBLZGSNN-LBPRGKRZSA-N	261.321	2.677	0	50	CFAA	
C=CC(=O)Nc1cc(Cl)ccc1OC[C@H]1CCOC1	1346091332	WAFAHXRQHUBKKZ-JTQLQIEISA-N	281.739	2.880	0	50	CFAA	
Cc1ccccc1[C@H](C(=O)O)N(C)Cc1cscn1	581078288	UHIADJVDISLOOV-CYBMUJFWSA-N	276.361	2.709	0	50	CFAA	
Oc1ccc(OC(F)(F)F)cc1-c1cnc2[nH]nnc2c1	1244461389	NDGIPQADHLDMAQ-UHFFFAOYSA-N	296.208	2.624	0	50	CFAA	
Cc1ccc(O)c(C(=O)N2CCCC[C@H]2c2ccnn2C)c1	281016420	GCWXXPGGEOPGMZ-HNNXBMFYSA-N	299.374	2.802	0	50	CFAA	
Cc1cc(C)nc(N2CCOC[C@H]2Cc2ccccc2)n1	584908252	LLYSVPSXCAFPRY-MRXNPFEDSA-N	283.375	2.541	0	50	CFAA	
Cc1nnc2ncc(-c3cc(F)cc4cccnc34)cn12	1506396104	ACIYLAJNBGZGJM-UHFFFAOYSA-N	279.278	2.787	0	50	CFAA	
CCCn1ncc(C)c1NC(=O)c1cccc(C(=O)O)c1	1529110072	KTGCBIIPWQFLBL-UHFFFAOYSA-N	287.319	2.552	0	50	CFAA	
CC[C@@H](N1CCSC1=S)n1nnc2ccccc21	15781766	AXMDDGZETIMBPJ-NSHDSACASA-N	278.406	2.674	0	50	CFAA	
COc1ccc(-c2nc[nH]c2-c2oc(C)cc(=O)c2O)cc1	1547139712	YQGKKENGLXSESV-UHFFFAOYSA-N	298.298	2.720	0	50	CFAA	
COc1ccc(C)cc1NC(=O)NCCN1CCCCC1	5578454	BHYTZCHEZMHXBM-UHFFFAOYSA-N	291.395	2.611	0	50	CFAA	
CCOC(=O)OC1(c2ccc(Cl)nc2)CCN(C)CC1	5672652	DWVQCGQFVDFOLX-UHFFFAOYSA-N	298.770	2.829	0	50	CFAA	
CCC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1	11355220	UXXUAEFBUMPZCG-KBPBESRZSA-N	288.391	2.653	0	50	CFAA	
Cn1cc(CN2CCC[C@H](Nc3ccc(F)cc3)C2)cn1	12708539	OWOCDFIDFLBRSN-INIZCTEOSA-N	288.370	2.636	0	50	CFAA	
Nc1nc2n(n1)[C@@H](c1ccco1)C[C@@H](c1ccc(F)cc1)N2	13132034	MURWDTJGOWEUNM-NWDGAFQWSA-N	299.309	2.739	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)NCc2ccncc2)c1C	16267370	COTMSSXCAUGJFG-AWEZNQCLSA-N	284.359	2.782	0	50	CFAA	
O=C(NCCN1CCCCC1)c1ccc(Cl)cc1	16400989	HQBDFUGKTLJCSU-UHFFFAOYSA-N	266.772	2.556	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NC1CC1	16578371	MXZGQWZRLGCFNI-UHFFFAOYSA-N	280.176	2.575	0	50	CFAA	
c1cncc(-c2nccn2[C@@H]2CCOC3(CCOCC3)C2)c1	1857737304	GUPAYVJVMQJUKV-OAHLLOKOSA-N	299.374	2.846	0	50	CFAA	
O=C(NC[C@@H](O)c1ccccc1)c1ccc(Cl)cc1	281379	FJRKYPDKQNHWMM-CQSZACIVSA-N	275.735	2.803	0	50	CFAA	
O=C(NCc1ccccc1)c1cc(=O)c2ccccc2o1	314641	GCWMZCPTIMTGRZ-UHFFFAOYSA-N	279.295	2.723	0	50	CFAA	
O=C(Cc1ccc(F)cc1)N1CCCC[C@H]1c1cn[nH]c1	113893875	JHLWRNJWLSLTEV-HNNXBMFYSA-N	287.338	2.845	0	50	CFAA	
C[C@H](OCC1CC1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1	620329049	RQUPZVKHEIKJLB-QMMMGPOBSA-N	297.738	2.792	0	50	CFAA	
C[C@@H]1C[C@@H](N[C@H]2CCCOC2)CCN1Cc1ccccc1	252486193	GNTNSSWUMSNISO-NJAFHUGGSA-N	288.435	2.808	0	50	CFAA	
C[C@H](O)c1ccc(-c2cc(N)cc3c2OCCO3)cc1	2325773145	WVYUNFVUTUKSDK-JTQLQIEISA-N	271.316	2.760	0	50	CFAA	
Cc1ccc(Sc2nc3ccccn3c(=O)c2C=O)cc1	64892	GYKYZYWLXBRKOU-UHFFFAOYSA-N	296.351	2.967	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1	123858	BZKIIAKIAMJABI-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
C[C@H]1CCC[C@H](C)N1C(=O)COc1ccccc1F	250068	GHDKJMSIYVPAKH-RYUDHWBXSA-N	265.328	2.994	0	50	CFAA	
Cc1nc2ccccc2c2c1C(=O)N(Cc1ccco1)C2=O	467629	YFOGVCSBAIYYRC-UHFFFAOYSA-N	292.294	2.932	0	50	CFAA	
Cc1ccc(Cl)c(OCC(=O)NCc2cccnc2)c1	1055692	KMJBNTZBZJWSMX-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
N[C@@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O	2560707	SFRBQYRAZQGDPW-INIZCTEOSA-N	299.395	2.944	0	50	CFAA	
CC(C)Cc1cc(C(=O)Nc2cccc(O)c2)no1	3909116	AJKDEOUVBYRGRK-UHFFFAOYSA-N	260.293	2.831	0	50	CFAA	
COc1ccccc1[C@H]1O[P@@](=O)(O)OCC1(C)C	4977432	HNFXKRNIAWHFJN-LLVKDONJSA-N	272.237	2.910	0	50	CFAA	
Cc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1	4999768	FYTUTNONTZQJCR-UHFFFAOYSA-N	295.346	2.699	0	50	CFAA	
O=C(NCc1ccccn1)c1cc2c(s1)CCCC2	6923544	VDJYRUAPARNIDA-UHFFFAOYSA-N	272.373	2.952	0	50	CFAA	
NC(=O)c1cc(Br)cc(C(F)(F)F)c1	114261749	NYCJLKMTNDLDGK-UHFFFAOYSA-N	268.032	2.567	0	50	CFAA	
Cc1nc(N(C)C)nc(-c2cccc(C(=O)O)c2)c1C	67676389	WYIJDOMLNCEFCC-UHFFFAOYSA-N	271.320	2.525	0	50	CFAA	
Cc1nccn1-c1ccccc1CN[C@H](C)Cn1ccnc1	67739407	WNMCKKBHALJYED-CQSZACIVSA-N	295.390	2.556	0	50	CFAA	
COC(=O)[C@H](NCc1ccccc1)c1ccccc1	21953576	BKILDAUSVSANBG-OAHLLOKOSA-N	255.317	2.691	0	50	CFAA	
C[C@@H](Cc1ccsc1)Nc1ccc(-c2nccn2C)nn1	67908850	QSSSHVPZIJLNRN-NSHDSACASA-N	299.403	2.982	0	50	CFAA	
C=CC(=O)NCCc1ccc(NC(=O)OC(C)(C)C)cc1	143822573	ROGQELZLNBCXBI-UHFFFAOYSA-N	290.363	2.878	0	50	CFAA	
COc1cc(I)c(Cl)c(OC)c1	307473753	ICEWXILSSRWYQR-UHFFFAOYSA-N	298.507	2.962	0	50	CFAA	
CN(C)CC(=O)N1CC=C(c2cccc3ccccc23)C1	328587156	ZHHOWLNQEOPKHE-UHFFFAOYSA-N	280.371	2.627	0	50	CFAA	
O=C(O)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl	1763975	AEPCVSVGZVEBQU-XYOKQWHBSA-N	291.690	2.789	0	50	CFAA	
CCC[C@@H]1C[C@H]1C(=O)N1CCC(n2cncc2C)CC1	360655663	ZBMYDZSUTOIXAD-UKRRQHHQSA-N	275.396	2.791	0	50	CFAA	
O=C(O)c1c(Br)ccc(F)c1Cl	306332105	QDDXTROITDLEIG-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
NCc1cc(C(=O)N(CC2CC2)c2ccccc2)ccn1	361619482	GJBHCQRDHDEIHE-UHFFFAOYSA-N	281.359	2.597	0	50	CFAA	
O=c1[nH]c2ccccc2cc1CN1CCOC2(CCCC2)C1	158361300	DLAGMCVZZBLWSH-UHFFFAOYSA-N	298.386	2.673	0	50	CFAA	
CCc1ccccc1CN1CCC2(CC1)CN(C)C(=O)O2	72406932	SPQZPMXBJXHJNZ-UHFFFAOYSA-N	288.391	2.666	0	50	CFAA	
Cc1nc([C@H]2CCCCN2C(=O)c2cc[nH]c2C2CC2)n[nH]1	336024674	YWMHCJTXDWVOHP-CYBMUJFWSA-N	299.378	2.686	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]1C(=O)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21	263534023	NSDJLAHEURICLF-AALSBFMBSA-N	299.370	2.502	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(C[C@@H]2CC=CCC2)C1	229475791	VZOFCGUVUCUHGV-CVEARBPZSA-N	278.440	2.923	0	50	CFAA	
COc1ccc(OC)c([S@](=O)c2ccccc2C=O)c1	40450083	FAVFDNJBTKNHSE-FQEVSTJZSA-N	290.340	2.683	0	50	CFAA	
O=C(O)CC1(NC(=O)c2ccc(F)c(F)c2)CCCCC1	84146702	PZBGYIXZSUOVPT-UHFFFAOYSA-N	297.301	2.872	0	50	CFAA	
Cc1c(C(=O)N2CC[C@@H](CN)C2)sc2cccc(F)c12	178577376	MHBQAQDCJMOPOK-JTQLQIEISA-N	292.379	2.770	0	50	CFAA	
CCc1csc(CNC(=O)C2Cc3ccccc3C2)n1	426597472	YXFBQHMIVUPBQU-UHFFFAOYSA-N	286.400	2.737	0	50	CFAA	
CCCN(C(=O)[C@H](c1ccccc1C)N(C)C)C1CC1	95523789	TXEJBAPKDCEMKG-INIZCTEOSA-N	274.408	2.999	0	50	CFAA	
c1cncc(C2CN(Cc3nc4ccccc4[nH]3)C2)c1	97713548	XWYGQBAVEMALRA-UHFFFAOYSA-N	264.332	2.557	0	50	CFAA	
CCCc1nc(C(=O)N[C@@H]2COC3(CCCC3)C2)cs1	91985386	WZTWTDNEWKCOOW-NSHDSACASA-N	294.420	2.927	0	50	CFAA	
CCCc1nnc(N2CCCC3(CCN(C)CC3)CC2)o1	95362878	LSTOBXVTRDGQQT-UHFFFAOYSA-N	292.427	2.724	0	50	CFAA	
Cc1cccc(C)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	235767128	GGXJJEQPCDDEBZ-XDQVBPFNSA-N	285.343	2.765	0	50	CFAA	
CC[C@H]1CCCCN1[C@H]1CC(=O)N(c2ccccc2)C1=O	239275011	BBMNTDYLHOUHAS-ZFWWWQNUSA-N	286.375	2.583	0	50	CFAA	
c1ccc(CN2C[C@H]3CC[C@@H]2CN(c2cnccn2)C3)cc1	91289263	UZGKUUSGTICBII-IAGOWNOFSA-N	294.402	2.577	0	50	CFAA	
COCc1cc(-c2cnc3ccccc3c2)ncn1	97515101	VEABWWMCFQHKHK-UHFFFAOYSA-N	251.289	2.838	0	50	CFAA	
CCc1c(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)[nH]c2ccccc12	97729513	HPRZUNJXYODQHB-BLLLJJGKSA-N	297.402	2.554	0	50	CFAA	
COCc1nc(CCSC)nn1CCc1ccccc1	95384347	GFMLEXJTLXWYHH-UHFFFAOYSA-N	291.420	2.573	0	50	CFAA	
COC[C@@H]1CCN1C(=O)C1(c2cccc(F)c2)CCCC1	297620194	ACFIKKACCSKYLH-HNNXBMFYSA-N	291.366	2.885	0	50	CFAA	
C[C@H]1CCCc2ccccc2[C@@H]1NC(=O)c1cn[nH]c1	185025433	JLRCCMQERGZSDL-XHDPSFHLSA-N	269.348	2.853	0	50	CFAA	
Cc1n[nH]c(CN(C)Cc2ccccc2C(F)(F)F)n1	252481514	CNIQZWKZJDDNBB-UHFFFAOYSA-N	284.285	2.764	0	50	CFAA	
CC(C)CNC(=O)NCCc1cccc2[nH]ccc12	253394404	DCLAFEQAFJYHAJ-UHFFFAOYSA-N	259.353	2.666	0	50	CFAA	
C=Cc1ccc(NC(=O)N(CC)CCCCO)cc1	299800669	UQDRYERUPGSLHR-UHFFFAOYSA-N	262.353	2.956	0	50	CFAA	
Cc1nc(C)c(CC(=O)N[C@H](C)c2c(C)n[nH]c2C)s1	827992516	VUHLTRZAYMMOPZ-MRVPVSSYSA-N	292.408	2.520	0	50	CFAA	
CC(C)=CCCN(C)C[C@H]1CC(=O)N(C(C)(C)C)C1	823683879	GSPNSJGKLPCVDV-CQSZACIVSA-N	266.429	2.922	0	50	CFAA	
COCC[C@H]1CN(Cc2oc3ccccc3c2C)CCO1	824384171	WPAFZTNIGIVACE-AWEZNQCLSA-N	289.375	2.979	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)CCC1(F)F	1554770518	OWWIJIWLMHEECC-RKDXNWHRSA-N	293.310	2.790	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1nnc(-c2ccccc2F)s1	1875366717	ALFUEKXTUSJAIN-QMMMGPOBSA-N	277.324	2.707	0	50	CFAA	
Cc1nc(CCN(C=O)Cc2cccc(C)c2F)c(C)o1	1875326076	ZGIVRBVGGHVVHQ-UHFFFAOYSA-N	290.338	2.940	0	50	CFAA	
CCOCCCC(=O)NC(C)(C)c1nc2ccccc2[nH]1	952993663	IRLUXZXOKUCQHB-UHFFFAOYSA-N	289.379	2.731	0	50	CFAA	
C[C@@H]1CCc2c(sc3nc(-c4cc[nH]n4)nc(O)c23)C1	952993319	MPOHPXPHSHZOOD-SSDOTTSWSA-N	286.360	2.912	0	50	CFAA	
CCC[C@@H]1C=CCN1C(=O)CCc1n[nH]c2c1CCCC2	952968480	LVEBPOMNEYLYON-CYBMUJFWSA-N	287.407	2.788	0	50	CFAA	
Cc1ccc(NCCCNC[C@@H]2CCOC(C)(C)C2)nc1	952869190	FWFNVGZYVBWVQC-OAHLLOKOSA-N	291.439	2.987	0	50	CFAA	
C[C@@H](NC(=O)c1cncnc1-c1ccccc1)C1CC1	272142110	VODSBBDSLXKLEB-LLVKDONJSA-N	267.332	2.672	0	50	CFAA	
FC(F)(F)c1nnc2cc(Br)ccn12	95616388	ITGHKULKAFKZIA-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	in-vitro
C[C@@H](CNCc1nnc(C2CC2)o1)Cc1ccccc1	170086109	CEYFKKOJDNXWKH-GFCCVEGCSA-N	271.364	2.915	0	50	CFAA	
OCc1cccc(NC2CCN(c3nccs3)CC2)c1	170608708	FOZSLYSRSJMSCX-UHFFFAOYSA-N	289.404	2.716	0	50	CFAA	
COCCN(Cc1ccccc1)C(=O)[C@@H](F)C(F)(F)F	225471602	JIJWQTSJVGNTMT-LLVKDONJSA-N	293.260	2.562	0	50	CFAA	
COC(=O)c1ccc(NCc2cncs2)c(OC)c1	188704836	ZEEHPJYISPPTKV-UHFFFAOYSA-N	278.333	2.550	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N(C)[C@@H]1CCc2ccccc21	192627680	AENWOQMUTPAWCU-MRXNPFEDSA-N	283.375	2.715	0	50	CFAA	
CCC[C@@]1(COC)CCCN1Cc1nc(C2CC2)no1	194937541	YLOFCJPXQFIVPT-HNNXBMFYSA-N	279.384	2.728	0	50	CFAA	
CC[C@H](NC(=O)/C(C)=C/c1ccco1)[C@H](O)C(C)C	585091030	MTVROYSNQDZLKQ-ZMUOKHCPSA-N	265.353	2.595	0	50	CFAA	
CCCC[C@@H](CC)CN1C(=O)[C@H](COCC)N(C)C1=O	683263882	RPJLRKOIWOFALR-OLZOCXBDSA-N	284.400	2.502	0	50	CFAA	
c1ccc2c(c1)CN(c1nnc(C3CC3)s1)CCN2	685903876	TZRBQMZPFUWYKE-UHFFFAOYSA-N	272.377	2.848	0	50	CFAA	
Fc1ccccc1[C@H](CNc1cnccn1)N1CCCC1	1506403306	SWPGOZIHMDRENV-HNNXBMFYSA-N	286.354	2.865	0	50	CFAA	
CNC(=O)[C@@H]1CCN(c2cc(C)c3ccc(C)c(C)c3n2)C1	1506408208	VRVLJILQBLUGBG-CQSZACIVSA-N	297.402	2.732	0	50	CFAA	
COc1cc(C=O)ccc1OC(=O)c1cccs1	266787	ZOLFWKYWRIZFDP-UHFFFAOYSA-N	262.286	2.788	0	50	CFAA	in-vitro
C[C@@H]1C[C@@H]1NC(=O)Nc1cc(Cl)c(Cl)cn1	408258400	ZZSWHORIXKEXKQ-XRGYYRRGSA-N	260.124	2.918	0	50	CFAA	
Cc1nc2c(Br)cc(C(F)(F)F)cn2n1	258082457	VXFAWBTYTJGRAR-UHFFFAOYSA-N	280.047	2.819	0	50	CFAA	
COC[C@H](CCO)N[C@@H]1C=C(c2ccccc2)CCC1	1615056645	LQNVORFVUXKRKD-IRXDYDNUSA-N	275.392	2.610	0	50	CFAA	
C[C@H](NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C(C)(C)O	1615055547	CKCSNLVBMWBWEN-NWDGAFQWSA-N	298.377	2.540	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(Cl)c(Cl)c3)C[C@H]12	1772703560	XXUIKZUYSUIWHY-NRUUGDAUSA-N	272.175	2.806	0	50	CFAA	
CNC(=O)Cc1ccc(NC(=O)c2ccc(C)cc2)cc1	13716979	KEXBBINGEPBHMO-UHFFFAOYSA-N	282.343	2.536	0	50	CFAA	
Cc1cc2cc(C(=O)N3CC[C@@H](C(=O)O)C3)oc2cc1C	237905227	YIYUVQXSUGQWIK-LLVKDONJSA-N	287.315	2.596	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2[C@H](C)O[C@H](C)[C@H]2C)ccc1C(=O)O	250964040	VXQYBUUEPWJCCT-PUHVVEEASA-N	291.347	2.691	0	50	CFAA	
O=C(N[C@H]1CCOc2c(F)cccc21)N1CCC[C@H]2C[C@@H]21	807162648	WDHCRVHIHDOZOH-BPNCWPANSA-N	290.338	2.843	0	50	CFAA	
Cc1cc([C@H]2CCCN2S(=O)(=O)c2ccccc2)on1	21719650	WKSYLSMMSPZRDN-CYBMUJFWSA-N	292.360	2.509	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@H]1CC=CC[C@H]1C(=O)O	239287450	CUYCAGPKVMGGHF-MELADBBJSA-N	281.396	2.986	0	50	CFAA	
c1nc(NCCCOC2CCCC2)c2cc[nH]c2n1	263794527	OJFQXNLXBVHYHP-UHFFFAOYSA-N	260.341	2.719	0	50	CFAA	
CCc1ccc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)s1	1800410636	YFOSDGDAYTWKLV-GDNZZTSVSA-N	251.395	2.513	0	50	CFAA	
CSc1nc(=O)c2c3c(sc2[nH]1)COC(C)(C)C3	5092749	NAJSMHGCAMZELH-UHFFFAOYSA-N	282.390	2.558	0	50	CFAA	
COC[C@](C)(CO)CNCc1ccc(CC2CCC2)cc1	2325842045	NALABSDIGVDSLR-SFHVURJKSA-N	291.435	2.764	0	50	CFAA	
C[C@H]1C[C@@H](C(F)(F)C(F)(F)F)n2nc(C(=O)O)cc2N1	39419	PLAYSRYCRLUCFT-NJGYIYPDSA-N	299.199	2.524	0	50	CFAA	
C[C@H]1C[C@H](C(F)(F)C(F)(F)F)n2nc(C(=O)O)cc2N1	39421	PLAYSRYCRLUCFT-UJURSFKZSA-N	299.199	2.524	0	50	CFAA	
CCCN(CCO)Cc1ccc(Br)cc1	278575	XIDYNAGPSYEBQO-UHFFFAOYSA-N	272.186	2.653	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1F)c1ccco1	309828	UFMKMIAZZSXPNB-UHFFFAOYSA-N	264.281	2.546	0	50	CFAA	
Cc1ccc(O)c(-c2nn(C)c(=O)c3ccccc23)c1	389943	BEWSDAMTXMYGQY-UHFFFAOYSA-N	266.300	2.615	0	50	CFAA	
CCCCNC(=S)NC(=O)c1ccccc1Cl	1794649	DUDLUFNTKBEGNL-UHFFFAOYSA-N	270.785	2.744	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)CC(=O)O	2572718	MYWZFJXOLAXENE-ZDUSSCGKSA-N	293.363	2.987	0	50	CFAA	
COc1ccc(O)c(-c2cc(C)c(C(=O)O)c(C)n2)c1	2356153204	WOMNEHBXKBVSMK-UHFFFAOYSA-N	273.288	2.778	0	50	CFAA	
Cc1nn2c(C)cc(C(=O)O)nc2c1-c1ccccc1	3883100	FAMCLLZNSYFZQT-UHFFFAOYSA-N	267.288	2.711	0	50	CFAA	
CCCn1cc([C@@H](CC(=O)O)C(=O)O)c2ccccc21	4058289	FBEVDZYOBTWNOJ-LLVKDONJSA-N	275.304	2.694	0	50	CFAA	
C[C@@H](NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O	4168870	NLPKFDZRZJUYRM-INJVKGPASA-N	293.407	2.962	0	50	CFAA	
Cc1nn2cccnc2c1-c1cccc2c1OCC2	2356170117	VOFQMLMFYRWFQK-UHFFFAOYSA-N	251.289	2.640	0	50	CFAA	
CCCn1nnnc1NCc1cccc2ccccc12	4488496	PNJWPJMGDVRLDW-UHFFFAOYSA-N	267.336	2.848	0	50	CFAA	
CCCNC(=O)COc1cc(C)c(Cl)c(C)c1	4587835	QRYRLCJSBOFKCP-UHFFFAOYSA-N	255.745	2.862	0	50	CFAA	
O=C(Nc1ccccc1C(=O)NC1CC1)c1cccc(F)c1	6335529	DPMQRGIZNHQUCB-UHFFFAOYSA-N	298.317	2.970	0	50	CFAA	
CCOc1ccc2ccccc2c1CNC[C@@H](C)O	8325129	CFFVMLOSUVCUGV-GFCCVEGCSA-N	259.349	2.709	0	50	CFAA	
CC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)CC(C)C	9233925	DGYVQJTWQAOCKE-UHFFFAOYSA-N	286.375	2.841	0	50	CFAA	
COc1ccccc1CCNC(=O)[C@H]1CCOC(C)(C)C1	20905552	NMYOHGQWLWTFCN-AWEZNQCLSA-N	291.391	2.559	0	50	CFAA	
C[C@H](c1ccncc1)N(C)Cc1cccc2nonc12	65405251	IJIWEBKXHXHXLQ-LLVKDONJSA-N	268.320	2.811	0	50	CFAA	
CC[C@H](C)Oc1ccccc1OCCCN1CCOCC1	20652515	XHRGCGSQTHWDSK-HNNXBMFYSA-N	293.407	2.965	0	50	CFAA	
O=C(Cn1nnc(C2CC2)n1)c1cccc(Cl)c1Cl	252499884	SIBVTBFXEMQYPE-UHFFFAOYSA-N	297.145	2.740	0	50	CFAA	
O=C([C@@H]1CCCOC1)N1CC[C@@H](Cc2ccccc2)C1	126285935	LIOWRHODJGVIFA-JKSUJKDBSA-N	273.376	2.504	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](CC(=O)OC(C)(C)C)CC1	328598557	NATTWAIHRZSPIB-GFCCVEGCSA-N	267.369	2.533	0	50	CFAA	
CC(C)[C@H](CO)n1cnc2sc3c(c2c1=O)CCCC3	32590407	UGMLYEWEHNEXDS-NSHDSACASA-N	292.404	2.526	0	50	CFAA	
CCOC(=O)c1ccc2[nH]c(C(=O)OCC)cc2c1	2383959	IEFLIZMMNNHRSB-UHFFFAOYSA-N	261.277	2.521	0	50	CFAA	in-vitro
Cc1cc([C@H]2CCCCN2Cc2cccnc2N)no1	215551712	ULDWWXIVSNFKEO-CQSZACIVSA-N	272.352	2.687	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(F)cn2)C1	123327062	MJRLNGRMLRTESI-UWVGGRQHSA-N	251.305	2.731	0	50	CFAA	
Cc1nc(O)ccc1C(=O)N1C[C@@H](C(C)C)[C@H]1C(C)C	332007772	SIGHKMXWVQGRBQ-DZGCQCFKSA-N	276.380	2.848	0	50	CFAA	
c1ccc(C2(CN=c3[nH]nc(C4CC4)o3)CCOCC2)cc1	333378014	AJONXPMSOWLTSH-UHFFFAOYSA-N	299.374	2.529	0	50	CFAA	
CCCn1ncc(CN(C)Cc2ccnc(C)c2)c1C	215536724	BKZMQVFBTSKWCW-UHFFFAOYSA-N	272.396	2.937	0	50	CFAA	
CC(C)c1cc(C2CCN(C(=O)c3ccc[nH]3)CC2)[nH]n1	71278694	QAESRVDBIZMNRS-UHFFFAOYSA-N	286.379	2.881	0	50	CFAA	
CSC[C@](C)(O)CN[C@@H]1CCC[C@H](C(F)(F)F)C1	130017290	KDYXRDHZUAGFJL-HBNTYKKESA-N	285.375	2.811	0	50	CFAA	
CCCn1ncc(CN(C)Cc2csc(C)n2)c1C	216355499	RYTFDWDVDVCHSZ-UHFFFAOYSA-N	278.425	2.998	0	50	CFAA	
Cc1nnc([C@H](C)NC(=O)c2ccc(OC(C)C)cc2)o1	219505222	NEBHDGZQZNGIRG-JTQLQIEISA-N	289.335	2.656	0	50	CFAA	
Cc1cc(NC(=O)Nc2ccc(Cn3cccn3)cc2)[nH]n1	241897147	TVZNKXCZYDSLAJ-UHFFFAOYSA-N	296.334	2.607	0	50	CFAA	
CCN(C[C@H]1CCCO1)C(=O)c1c[nH]nc1-c1ccccc1	195293119	GRQJQLCQTRYKHQ-CQSZACIVSA-N	299.374	2.718	0	50	CFAA	
CCc1cc(C(=O)N[C@H]2CCCc3ccccc32)cc(=O)[nH]1	97743592	KJPTUSCFLPPDQX-INIZCTEOSA-N	296.370	2.745	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)Cc1cc(C(C)(C)C)[nH]n1	97732877	IXQJXQXDUZKXKE-LBPRGKRZSA-N	287.411	2.560	0	50	CFAA	
CCCc1ccc(CN2CC[C@](C)(O)[C@H](C)C2)o1	91756794	ZKXLIUHIXVBBCK-DOMZBBRYSA-N	251.370	2.825	0	50	CFAA	
CCC[C@@]1(CC)NC(=O)N(c2ccc(F)cc2)N1	334160754	LQZDTFNRQHLYKC-ZDUSSCGKSA-N	251.305	2.766	0	50	CFAA	
COC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1O	145484076	KBOFORFWNCUDDX-UHFFFAOYSA-N	267.281	2.526	0	50	CFAA	
Cc1ccc(OC2CCN([C@@H](C)C(=O)O)CC2)cc1C	237483867	JRDZICYPEDXEGO-ZDUSSCGKSA-N	277.364	2.620	0	50	CFAA	
Clc1ccc2nc(-c3nc([C@@H]4CCOC4)no3)cn2c1	96130526	VZVOLKRTAWUVPZ-MRVPVSSYSA-N	290.710	2.542	0	50	CFAA	
O=C(O)c1sc2ncccc2c1Br	95830968	NNHOXSZGHYROQO-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	
CCn1ccc(CN(C)Cc2cc(-c3ccccn3)no2)n1	244866393	VVKFMLQMMSPYCY-UHFFFAOYSA-N	297.362	2.585	0	50	CFAA	
O=C([C@@H]1CCCO1)N(Cc1ccccc1)c1ccncc1	183245438	ZTDBYKNMXOVFTN-INIZCTEOSA-N	282.343	2.794	0	50	CFAA	
C[C@H]1CC[C@@H](C)N1C(=O)CC[C@H](N)c1ccccc1	299738868	HMCVLPZEUMXQAR-GUTXKFCHSA-N	260.381	2.866	0	50	CFAA	
CCN(Cc1ncc(C)c(O)c1C)CC1CCOCC1	253537077	WOEKNDWALPGBNO-UHFFFAOYSA-N	278.396	2.653	0	50	CFAA	
COc1ccnc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c1	252502612	URPMIIKJMDPVSO-UHFFFAOYSA-N	288.395	2.743	0	50	CFAA	
C[C@@H](COc1ccccc1)NCCc1nc(C2CC2)no1	670469342	FQRMTHYDCIHCTL-LBPRGKRZSA-N	287.363	2.547	0	50	CFAA	
Cn1cc(NC(=O)c2ccc(O)c(F)c2F)c(C2CC2)n1	1875284224	OXRPDBIDWMNPBP-UHFFFAOYSA-N	293.273	2.534	0	50	CFAA	
C=CC(=O)N(Cc1ccc(N2CCCC2=O)cc1)CC1CC1	1875375402	BILROTUVEHHVOW-UHFFFAOYSA-N	298.386	2.738	0	50	CFAA	
C=CC(=O)N[C@@H]1CCC(=O)c2cc(OC(F)F)ccc21	1775997696	PUQYYIBVUSKRLH-LLVKDONJSA-N	281.258	2.608	0	50	CFAA	
CN(Cc1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1	301116251	ZKGOIMHHDCRQEN-UHFFFAOYSA-N	293.363	2.866	0	50	CFAA	
COC(=O)c1cc(CN[C@@H](C)c2cccc(O)c2)[nH]c1C	602545971	UPMGKOYEMBNRPX-JTQLQIEISA-N	288.347	2.666	0	50	CFAA	
Cc1cccc(CC(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)c1	1704340152	VXFVYBNCAIOERP-AEFFLSMTSA-N	287.403	2.691	0	50	CFAA	
CC(C)(C)C(=O)OCc1cc2ccccc2[nH]c1=O	13759314	FJZAAWQBJXZYIC-UHFFFAOYSA-N	259.305	2.617	0	50	CFAA	
CCc1cccc(OCCOCCn2ccnc2)c1	16192848	LAMMVGVPAIBGCE-UHFFFAOYSA-N	260.337	2.541	0	50	CFAA	
COc1ccccc1OCCn1c(N)nc2ccccc21	16474749	FGFCLYKICHXLMH-UHFFFAOYSA-N	283.331	2.706	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)C3(C)CCCC3)n[nH]c21	1857529597	HJYMWNGPBUEJLN-MNOVXSKESA-N	291.395	2.837	0	50	CFAA	
C[C@H](Cn1ccnc1-c1ccc2c(ccn2C)c1)N(C)C	1857730411	PJCUHOCBTGEERC-CYBMUJFWSA-N	282.391	2.992	0	50	CFAA	
Cc1c[nH]cc(C(=O)N2CCC[C@@H]2Cc2ccccc2)c1=O	679172487	YUEUBCGOIHQSKL-OAHLLOKOSA-N	296.370	2.531	0	50	CFAA	
CC[C@@H](C)NCC1(c2ccc3c(c2)OCO3)CCOCC1	154048029	UIYHSJCIYQTKQM-CYBMUJFWSA-N	291.391	2.852	0	50	CFAA	
COc1ccccc1CN(C)CCc1ccccn1	271725	NPRPYASSAFAFSU-UHFFFAOYSA-N	256.349	2.765	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2ccccc2)c1	6311953	MVKJAZNSKXWCFR-UHFFFAOYSA-N	268.316	2.689	0	50	CFAA	
CC(C)n1cncc1CN(C)[C@@H]1CCOC(C)(C)C1	97743481	AZCZNLFGLIURJT-CYBMUJFWSA-N	265.401	2.853	0	50	CFAA	
Cc1csc(CN(C)c2nc(C)cc(C)c2C#N)n1	387739642	PTMAQXIPJGADLO-UHFFFAOYSA-N	272.377	2.971	0	50	CFAA	
C[C@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccccc3)N2C1	2325863530	MURAETKJBGIUMZ-GZBFAFLISA-N	257.381	2.807	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)NCc2ccco2)c1C	144571	ITPNZCMKCOODHO-UHFFFAOYSA-N	273.332	2.900	0	50	CFAA	
Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1-c1ccccc1	243619	HDKCTCQUUVIOHE-UHFFFAOYSA-N	294.310	2.635	0	50	CFAA	
COc1ccccc1NC(=O)[C@@H]1CC=CC[C@@]1(C)C(=O)O	376814	IDOGBYSDDZYOLT-MEDUHNTESA-N	289.331	2.691	0	50	CFAA	
CC[C@H](COC)NC(=O)Nc1ccc(Cl)cc1	407526	OSHVFEDQECYYCS-SNVBAGLBSA-N	256.733	2.887	0	50	CFAA	
COc1cc(NC(=O)c2cccc(OC)c2)cc(OC)c1	432875	ISLUDNBOHBXDJE-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
Cc1cc(C)c(C)c(OCC(=O)NCc2ccco2)c1	461937	BLDMFWJGZSUOKV-UHFFFAOYSA-N	273.332	2.900	0	50	CFAA	
CCCCOC(=O)c1cccc(C(=O)OCCCC)n1	1724292	SJGUKBIVRJZPJZ-UHFFFAOYSA-N	279.336	2.995	0	50	CFAA	
O=C(Nc1nnc([C@@H]2CCCO2)s1)c1cccs1	2549579	FBJGAVUWYMPHHL-ZETCQYMHSA-N	281.362	2.703	0	50	CFAA	aggregator
CC(C)(C)OC(=O)Cc1[nH]c2ccccc2c1CCN	2599315	VSRGCUTZMGLYOA-UHFFFAOYSA-N	274.364	2.553	0	50	CFAA	
Cc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1	2989383	KZOUUZXRHTZGGC-SECBINFHSA-N	261.350	2.979	0	50	CFAA	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccccc1F	4838956	YBMBSWPGSPTNHJ-ZUZCIYMTSA-N	287.290	2.993	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)Nc2ncccc2C)n1	6697197	QCLSMIISGZIATG-UHFFFAOYSA-N	294.767	2.808	0	50	CFAA	
CCc1c(C(=O)N[C@H](C)[C@H]2CCCO2)csc1C	6741746	WRQXMJIHJBMMOQ-NOZJJQNGSA-N	267.394	2.916	0	50	CFAA	
COc1ccccc1N[C@H](C)C(=O)Nc1nccs1	7467761	YHYSMONWIJXLKW-SECBINFHSA-N	277.349	2.591	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@@H](Nc3ccc(F)cc3)C2=O)c1	100627093	GKCLHRSKHOGLDT-OAHLLOKOSA-N	298.317	2.878	0	50	CFAA	
CCOc1cc(C(=O)O)c(Br)cc1C	114354902	LRICUEZSGZMPJM-UHFFFAOYSA-N	259.099	2.854	0	50	CFAA	
CC(=O)NCCC1=CCCN(C/C=C/c2ccccc2)C1	65372323	JDZFZTNIKOCKFS-WEVVVXLNSA-N	284.403	2.858	0	50	CFAA	
COC(=O)c1ccc(CNc2ccc3c[nH]nc3c2)cc1	23280315	YSRXMDDXUACNIZ-UHFFFAOYSA-N	281.315	2.962	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2cccc3[nH]ncc23)cc1	644615327	RWNOSHWDDUGPIS-UHFFFAOYSA-N	272.329	2.633	0	50	CFAA	
CC(C)C[C@@H](C)n1nccc1NC(=O)N1CC(C)C1	331785228	ONYSZCKZUYZDKK-GFCCVEGCSA-N	264.373	2.974	0	50	CFAA	
C[C@@H]1CN(Cc2nnc(C3CC3)o2)C[C@@H](c2ccccc2)O1	229484205	GORSVHPEUNIHNQ-DOMZBBRYSA-N	299.374	2.909	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)NCc1ccsc1Br	252482513	DHYAMPCVYBPOSM-HTRCEHHLSA-N	274.183	2.783	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1C[C@@H]2CCCCC[C@H]21	252538069	MPGQEQQDBHWMQZ-WCQYABFASA-N	260.337	2.957	0	50	CFAA	
COc1ccc(CNC(=O)c2csc(C)c2)cc1	2736148	GUSNBQRLESJUON-UHFFFAOYSA-N	261.346	2.995	0	50	CFAA	
Cc1nn(C[C@H](C)C(=O)NCc2ccccc2)c(C)c1C	32498229	DFADSULTGLGUHP-LBPRGKRZSA-N	285.391	2.761	0	50	CFAA	
NC(=O)c1cccc(-c2cc(F)cc(Cl)c2)n1	215441623	XNBOTBNJDKRXMD-UHFFFAOYSA-N	250.660	2.640	0	50	CFAA	
CC[C@H](NC(=O)c1ccn(C(F)F)n1)c1cccc(C)n1	218791046	LJDFLUDBIRVIFR-JTQLQIEISA-N	294.305	2.863	0	50	CFAA	
C[C@H](NCC1CC1)c1noc(Cc2ccccc2)n1	341381179	CIJSLFGDQIGCTM-NSHDSACASA-N	257.337	2.721	0	50	CFAA	
CC(C)[C@@](C)(CC(=O)O)NC(=O)c1cc(C(C)(C)C)on1	263047081	RWEZTGBCMNEJNR-OAHLLOKOSA-N	296.367	2.591	0	50	CFAA	
OC[C@H](C1CC1)[C@@H](NCc1ccccc1F)C1CC1	449514794	YXFJSRWUZOLOEK-ZBFHGGJFSA-N	263.356	2.712	0	50	CFAA	
C[C@H]1OCC[C@]1(C)NC(=O)Cc1ccccc1Cl	334411396	LEKCKOFQVHKTNF-YGRLFVJLSA-N	267.756	2.566	0	50	CFAA	
CCCn1cnnc1[C@H](C)N[C@H](C)Cc1ccc(C)cn1	32561783	WCZXXSHBEAJDNP-KGLIPLIRSA-N	287.411	2.673	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1C(=O)Nc1ccc(C)nc1C	335402685	OBQIKHOKSAGQSQ-JSGCOSHPSA-N	262.353	2.842	0	50	CFAA	
Cc1cnn(CC2CCN(c3ccc4cc[nH]c4n3)CC2)c1	72168556	PBMXBBMVKUGYBO-UHFFFAOYSA-N	295.390	2.984	0	50	CFAA	
CCc1ccc(CNC(=O)Cc2cccnc2)cc1	241160498	JXSICHKKDMTXOA-UHFFFAOYSA-N	254.333	2.503	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](N[C@H]2CCCOC2)CC1	133830700	OESHBXMNIXVRJJ-KGLIPLIRSA-N	298.427	2.545	0	50	CFAA	
O=C1c2ccccc2C(=O)N1CCc1cccs1	49846595	IFXJWKYMTDETOP-UHFFFAOYSA-N	257.314	2.587	0	50	CFAA	
O=C(CN1CCN(C2CCCCC2)CC1)c1ccccc1	220965086	BIGDHPOKJKJPGJ-UHFFFAOYSA-N	286.419	2.820	0	50	CFAA	
c1ccc2c(c1)CC(Nc1cc([C@H]3CCOC3)ncn1)C2	426515766	RWVJJDMSOHGCHT-AWEZNQCLSA-N	281.359	2.560	0	50	CFAA	
COc1cc(OC)nc(-c2cc3ccccc3o2)n1	426419888	BQTIDXLJBKHIQF-UHFFFAOYSA-N	256.261	2.907	0	50	CFAA	
Fc1ccccc1[C@@H](CNc1ccncn1)N1CCCC1	92001835	ZHYXYWIYOFMYQJ-OAHLLOKOSA-N	286.354	2.865	0	50	CFAA	
O=C(NCC1CCCCC1)Nc1cccnc1F	96165376	HHGKRLRKTIMWDK-UHFFFAOYSA-N	251.305	2.923	0	50	CFAA	
O=C1[C@@H]2CC[C@@H](C2)N1Cc1cnn(-c2ccccc2F)c1	95528472	PRBNALXGNXYHSR-OLZOCXBDSA-N	285.322	2.522	0	50	CFAA	
CC(C)Cn1cncc1CN1CCOC2(CCCC2)C1	244884426	YMJHMLAMDSQIGV-UHFFFAOYSA-N	277.412	2.684	0	50	CFAA	
C[C@@H]([C@@H](O)c1ccccc1)N(C)Cc1noc(C2CC2)n1	244633196	FYUQLAOQPQCBCF-XHDPSFHLSA-N	287.363	2.501	0	50	CFAA	
O[C@H]1C[C@@H]([C@H](Nc2cc(C3CC3)ncn2)c2ccccn2)C1	252519065	AWAOMFMRQJXULV-AHIWAGSCSA-N	296.374	2.673	0	50	CFAA	
Cc1nc(/C=C/c2nnc([C@@H]3CCOC3)o2)cs1	299743421	LAKSCOPWVOAMCH-GKQMSVHHSA-N	263.322	2.509	0	50	CFAA	
O=C(O)[C@@H](O)c1c(Cl)cc(OC(F)F)cc1Cl	263623475	HSPWXETUWSMIIQ-ZETCQYMHSA-N	287.045	2.713	0	50	CFAA	
CSC1(CNc2nnc(C(F)(F)F)s2)CC1	278879572	OKPCGDXJGLRRAU-UHFFFAOYSA-N	269.317	2.864	0	50	CFAA	
O=C(NCC1CCOCC1)Nc1cccc2c1CCC2	299754869	AQNPCSJMGLNCKB-UHFFFAOYSA-N	274.364	2.723	0	50	CFAA	
Cn1cc(C[N@]2C[C@H]2COc2cccc3ccccc23)cn1	1875379450	QMECOAISLQUQEN-HRAATJIYSA-N	293.370	2.837	0	50	CFAA	
COCC1(CNCc2cnccc2Cl)CCC1	952869817	PTJDZNZXSFYCRB-UHFFFAOYSA-N	254.761	2.641	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cc(Cl)c(O)cc2F)nc1	1245667510	IMKYFBQOLRLUID-UHFFFAOYSA-N	294.713	2.949	0	50	CFAA	
CCCc1cccc(CN2CC(c3cc(C(=O)O)n[nH]3)C2)c1	1596068514	HZHQAEJAHLFEGM-UHFFFAOYSA-N	299.374	2.660	0	50	CFAA	
O=C1CCc2ccc(OC(=O)C3=CCCC3)cc2N1	186704230	ITPIXHMBCAKZEU-UHFFFAOYSA-N	257.289	2.587	0	50	CFAA	
CC(=O)Nc1ccc(CN(C)Cc2ccncc2)cc1	170594874	VQECRBRHNZSEDJ-UHFFFAOYSA-N	269.348	2.672	0	50	CFAA	
Cc1ccc(C[C@H](C)C(=O)Nc2nonc2C)cc1	170593136	XBZXCKTZOXYYLL-JTQLQIEISA-N	259.309	2.504	0	50	CFAA	
O=S(=O)(Cc1ccncc1)Cc1c(F)cccc1Cl	170616687	AKAYISMPOWLEFE-UHFFFAOYSA-N	299.754	2.989	0	50	CFAA	
O=C(Cc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@H]2OCC[C@@H]12	1074618307	QBAFAMHZQYYSCK-YNEHKIRRSA-N	299.292	2.542	0	50	CFAA	
O=C(NC1CC(F)(F)C1)c1sccc1OC(F)F	170613665	RVTPFZGDVMEZJC-UHFFFAOYSA-N	283.246	2.877	0	50	CFAA	
CCc1cnc(O)c(C(=O)N2Cc3ccccc3C[C@H]2C)c1	669186659	DXFXJNWSDKOAJZ-GFCCVEGCSA-N	296.370	2.937	0	50	CFAA	
Cc1nc(C(=O)N2CCn3c(Cl)ccc3[C@H]2C)c(C)o1	585088246	QYJCKKZWKQDRRL-MRVPVSSYSA-N	293.754	2.963	0	50	CFAA	
CCN(C[C@@H]1CCCN1CC)C(=O)C1CC(C)(C)C1	585083127	PODUATVIEAUPTF-AWEZNQCLSA-N	266.429	2.755	0	50	CFAA	
CCCCCOCC(=O)N1CCC(=C(F)F)CC1	585126772	IDZZFWPYRLDXHK-UHFFFAOYSA-N	261.312	2.966	0	50	CFAA	
CCn1cncc1CNC[C@@H]1CC[C@H](c2ccccc2)O1	652035275	QZERAIUVZUCAJJ-DLBZAZTESA-N	285.391	2.913	0	50	CFAA	
Cc1c(C(=O)N(C)CC(F)(F)F)oc(=O)c2ccccc12	653569607	ZVOQGJAHOICSIC-UHFFFAOYSA-N	299.248	2.736	0	50	CFAA	
CC(C)c1ocnc1C(=O)N(C)CC[C@@H]1CCCCO1	1506417729	KTXCZCATYXABIW-LBPRGKRZSA-N	280.368	2.829	0	50	CFAA	
C[C@H](NCc1cccc(C(=O)O)n1)C1=CCCCC1	1506426512	IWQOTHDZDZKKGY-NSHDSACASA-N	260.337	2.758	0	50	CFAA	
Cc1nc2cc(-c3c[nH]nc3C(=O)O)ccc2s1	1875249421	RSBASAIAKGSIKQ-UHFFFAOYSA-N	259.290	2.693	0	50	CFAA	
COc1ccc(OCCOc2ccc(C=O)cc2)cc1	2985028	BQOJTTUCZKBXJV-UHFFFAOYSA-N	272.300	2.966	0	50	CFAA	
CC(C)(C)[C@H](CO)CNC(=O)[C@@]1(C)C[C@H]2CC[C@H]1C2	1615551527	MEPAGYNLMAAYQA-QCQGSNGOSA-N	267.413	2.584	0	50	CFAA	
C[C@@]12C[C@H]1CN(Cc1nnc(-c3cccc(F)c3)o1)C2	1772810391	LVXCHJMTWZTHGO-NHYWBVRUSA-N	273.311	2.718	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)N[C@H](C)C(C)(C)C)[C@@H](C(=O)O)C1	13320388	RFMRDIWZFWOEGI-AGIUHOORSA-N	281.396	2.984	0	50	CFAA	
COc1ccc(Cl)cc1CNCCCCCO	13718278	FTXXFEMHAKZGGT-UHFFFAOYSA-N	257.761	2.601	0	50	CFAA	
C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(C)(C)C	16603956	ZISUYJGZZYOXCT-SNVBAGLBSA-N	263.337	2.622	0	50	CFAA	
CC(C)N1CCN(Cc2c[nH]c(-c3ccccc3)n2)CC1	19638244	OABRGFCTTVKIEM-UHFFFAOYSA-N	284.407	2.603	0	50	CFAA	
COc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1	29191	DVUPIINFZNUWBU-UHFFFAOYSA-N	283.393	2.648	0	50	CFAA	
COc1ccccc1O[C@@H](C)C(=O)NC1CCCCC1	302286	XWHSQBTZQPSGBZ-LBPRGKRZSA-N	277.364	2.911	0	50	CFAA	
CCc1cccc(CC(=O)N[C@H]2CCCc3c[nH]nc32)c1	331734997	UJDBBPRWJBIRBY-HNNXBMFYSA-N	283.375	2.708	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)N2CC[C@H](c3nc[nH]n3)C2)CC(C)(C)C1	333465263	MNXIFDTZBSLQTH-AGIUHOORSA-N	290.411	2.583	0	50	CFAA	
CCc1ccc(CNC(=O)NCc2ccco2)cc1	241144863	JTSQAHYMYZUPIA-UHFFFAOYSA-N	258.321	2.841	0	50	CFAA	
COc1cc(Br)cnc1Br	35270372	BUTXHBVASSLBPO-UHFFFAOYSA-N	266.920	2.615	0	50	CFAA	in-vitro
O=C(O)c1ccc(CN2CCC(F)(F)CC2)cc1F	405068368	UYOMMAVATDNMJH-UHFFFAOYSA-N	273.254	2.755	0	50	CFAA	
CNc1nccnc1-c1c(OC)cc(C)cc1OC	426475339	DDBWDTFUPGGZLJ-UHFFFAOYSA-N	259.309	2.511	0	50	CFAA	
Cc1cc([C@@H]2CCCN2Cc2cc(C(=O)O)co2)on1	572609160	DIWGCJJSLKRKFG-LBPRGKRZSA-N	276.292	2.611	0	50	CFAA	
C[C@H](COc1ccccc1)NCCC1(O)CCCC1	584901691	XDTUYMSDUYMMFH-CQSZACIVSA-N	263.381	2.739	0	50	CFAA	
CCNc1ncc(C(=O)NC[C@@H]2CCCC(C)(C)O2)s1	890122856	LEMYYCCTYZQUEO-JTQLQIEISA-N	297.424	2.652	0	50	CFAA	
COc1ccccc1NS(=O)(=O)c1ccc(F)c(C)c1	620415	AHNVBHFQMOQPAC-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
CC(C)Oc1cccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)c1	2325792964	YQGQDOHJGKXLEP-JKSUJKDBSA-N	289.375	2.626	0	50	CFAA	
COc1ccc(C(=O)Nc2cc(C)ccc2O)cc1	389993	PEDWVENFLFYFIQ-UHFFFAOYSA-N	257.289	2.962	0	50	CFAA	
Cc1cccc(NCCn2cnc3ccccc3c2=O)c1	408135	VFEWRKWQTSOANT-UHFFFAOYSA-N	279.343	2.817	0	50	CFAA	
Cc1cc(C)nc(NC(=O)c2cccc(Cl)c2)n1	457086	SZPYQVPTWBALFF-UHFFFAOYSA-N	261.712	2.999	0	50	CFAA	
CNC(=O)c1c(Nc2cccc(C(C)C)c2)cnn1C	2356163637	LRDJFBNGTBKWCH-UHFFFAOYSA-N	272.352	2.647	0	50	CFAA	
CO[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	4180942	NQPGYBJMHYTASA-MRXNPFEDSA-N	269.344	2.999	0	50	CFAA	
[O-][n+]1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	4759664	NMQDVKGNJLUGBM-UHFFFAOYSA-N	277.323	2.604	0	50	CFAA	
C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc3c(c2)OCO3)C1	6728933	BSPFBBCBBOJDGK-QWRGUYRKSA-N	276.336	2.925	0	50	CFAA	
O=C1Nc2ccccc2/C1=C/NCCc1ccc(O)cc1	100463064	FLRGKGVINOAXAI-PTNGSMBKSA-N	280.327	2.518	0	50	CFAA	
OCCOc1ccccc1-c1nc2ccccc2[nH]1	55326517	QLRXWKYOZMAGAL-UHFFFAOYSA-N	254.289	2.601	0	50	CFAA	
CCc1nc(CN2CCCC[C@H]2CCOC)c(C)[nH]1	67772513	PBWJYKGAYZSWDG-ZDUSSCGKSA-N	265.401	2.672	0	50	CFAA	
C[C@H](C(=O)N1CCCCC1)N1CC[C@@H](c2ccccc2)C1	229720410	RJOTVPACHXASPL-NVXWUHKLSA-N	286.419	2.877	0	50	CFAA	
Cn1cc(N[C@@H]2CC[C@H]3CN(Cc4ccccc4)C[C@H]32)cn1	230102023	GMZNYPJBRUTMIJ-CGTJXYLNSA-N	296.418	2.743	0	50	CFAA	
Cc1cc(C)c(C(=O)NCCC2=CCCCC2)c(=O)[nH]1	65461065	MQWSBMLRALWFKZ-UHFFFAOYSA-N	274.364	2.612	0	50	CFAA	
CCc1ccc(CN2CCC(c3nccn3C)CC2)nc1	215094651	PXCJMJCGBNCXAU-UHFFFAOYSA-N	284.407	2.757	0	50	CFAA	
CCOc1cccc(CNC[C@H]2CCOC3(CCC3)C2)n1	449473725	IJKNVLSOQYTUID-AWEZNQCLSA-N	290.407	2.919	0	50	CFAA	
CCn1ccnc1C(=O)N1CCCC12CCCCC2	334695834	WUBKWNLAQVWGRQ-UHFFFAOYSA-N	261.369	2.842	0	50	CFAA	
C[C@H]1CC(=O)c2c(OCC3(C)COC3)ccc(F)c21	607759508	KPQDHSHCJPBEAS-VIFPVBQESA-N	264.296	2.931	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Cl)ncn2)C1	38579825	WIVWPUMWEWLZOG-SECBINFHSA-N	298.774	2.551	0	50	CFAA	
CN(C(=O)c1cc2ccc(Cl)cc2[nH]1)[C@@H]1CCC[C@H]1O	286161420	CCEZQPDUJKWMMM-ZIAGYGMSSA-N	292.766	2.807	0	50	CFAA	
O=C(CC1CCC1)NCc1ccccc1-n1ccnc1	175665177	TUNNGPRHJOPSJH-UHFFFAOYSA-N	269.348	2.679	0	50	CFAA	
CN(C[C@@H]1CCOC1)C(=O)c1cnc(-c2ccco2)s1	177319036	XMSSOFBFUPSTNY-JTQLQIEISA-N	292.360	2.512	0	50	CFAA	
O=C(NCCCc1cccnc1)c1ccc2ncccc2c1	220739793	SYRGZPXOESKEFC-UHFFFAOYSA-N	291.354	2.992	0	50	CFAA	
O[C@@H](c1cc2n(n1)CCCN(c1ccncc1)C2)C1CCC1	223314703	FAZDWLJRCPPJEP-QGZVFWFLSA-N	298.390	2.522	0	50	CFAA	
O=C1c2ccccc2OC[C@H]1CNCCc1ccccc1	96026782	AXYNWRXSIUOJMQ-OAHLLOKOSA-N	281.355	2.710	0	50	CFAA	
Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)on1	180594658	HTWWZHYPSADAOY-UHFFFAOYSA-N	271.198	2.649	0	50	CFAA	
CC(C)c1cc(NCC[C@H](C)n2ccnc2)ncn1	95372564	XMLQYTFIAGMMNI-LBPRGKRZSA-N	259.357	2.860	0	50	CFAA	
Cc1nc(N)cc(NCC2(COc3ccccc3)CC2)n1	92001644	HDVWRVRKQNETGO-UHFFFAOYSA-N	284.363	2.638	0	50	CFAA	
CCc1nc(CN(C)C(=O)Nc2ccc(C)cc2F)no1	96165643	MBVKSTJROVSRQJ-UHFFFAOYSA-N	292.314	2.743	0	50	CFAA	
CCn1nc(-c2ccccc2SC)nc1N(C)C	96149576	NZGSFPAUHPFSNH-UHFFFAOYSA-N	262.382	2.753	0	50	CFAA	
Cn1cc(NC(=O)C2CC(c3ccccc3)C2)ccc1=O	299853149	GOMJXPDEQVXJIF-UHFFFAOYSA-N	282.343	2.518	0	50	CFAA	
CN(CC1(C)COC1)C(=O)Cc1ccc(F)cc1Cl	584890897	IJBMFZGPSRMHOR-UHFFFAOYSA-N	285.746	2.517	0	50	CFAA	
Fc1cncc(CNc2ncnc3c2CCCC3)c1	700812754	QSMNZFQSWRPESU-UHFFFAOYSA-N	258.300	2.502	0	50	CFAA	
O=C(NCCCSCc1ccc(F)cc1)NC1CC1	584889297	YTDCARSOVKLPIK-UHFFFAOYSA-N	282.384	2.911	0	50	CFAA	
Cc1ccc2c(CCN[C@H](C)CO)c(C)[nH]c2c1C	670442143	HDNJIBVNDADONW-LLVKDONJSA-N	260.381	2.606	0	50	CFAA	
CC[C@@H](O)Cn1nc(-c2ccc(Cl)cc2)nc1C	670446580	GTJMPZTYBXPFCE-GFCCVEGCSA-N	265.744	2.678	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1n[nH]cc1C(=O)O	685939227	YPGJCMXUHQTUGZ-SNVBAGLBSA-N	295.339	2.570	0	50	CFAA	
CC(C)NC1CCN(Cc2cnc(O)c3ccccc23)CC1	952879940	IEBGKKSRXTVJMW-UHFFFAOYSA-N	299.418	2.903	0	50	CFAA	
CCn1ccc(CN[C@@H](C)c2ccccc2-n2cccn2)n1	952971908	LTWULSYSUWCRHC-AWEZNQCLSA-N	295.390	2.940	0	50	CFAA	
Cn1c(N)nc2cc(Br)c(Cl)cc21	1775956319	MVIOINJSFSMFDY-UHFFFAOYSA-N	260.522	2.571	0	50	CFAA	
C=CC(=O)Nc1c(C)nn(Cc2ccccc2)c1C	1776002871	JOKRAWHWEDTVKW-UHFFFAOYSA-N	255.321	2.673	0	50	CFAA	
Cc1cnc2c(c1)N(C(=O)c1ccccc1F)CCN2C	1361994179	PSKMVDSXYIMTES-UHFFFAOYSA-N	285.322	2.626	0	50	CFAA	
CC1(C)CC[C@H](NC(=O)c2nc[nH]c2C(F)(F)F)C1	1362230521	LGWPROCIGLZTDD-ZETCQYMHSA-N	275.274	2.737	0	50	CFAA	
Cc1ccc(CNC2CCC(C(=O)O)CC2)cc1F	86735426	BPSCMTDZXWVNSU-UHFFFAOYSA-N	265.328	2.867	0	50	CFAA	
Cc1cc(O)cc(C(=O)N[C@@H](C)C[C@@H](O)c2ccco2)c1	170593230	DHKJHZPEHZGQTA-SMDDNHRTSA-N	289.331	2.536	0	50	CFAA	
Cc1cnccc1NC(=O)Nc1ccn(C(C)C)n1	280954881	ICTWIBJJALYUOT-UHFFFAOYSA-N	259.313	2.811	0	50	CFAA	
COC[C@@H]1CCCN([C@@H](C(=O)OC)c2ccccc2C)C1	221860639	WRLCGEFUOINNKD-GDBMZVCRSA-N	291.391	2.568	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cccc(O)c1OC(F)(F)F	585089587	ZDSYKGXSUIBTSH-SSDOTTSWSA-N	277.242	2.819	0	50	CFAA	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC(N2CCC2)CC1	585127540	CPQFPVJDENDUFP-KKUMJFAQSA-N	276.424	2.509	0	50	CFAA	
Cc1cccnc1CN[C@H](C)CN1CCCCCC1	1506410544	MDKAFWNAJFCDBI-OAHLLOKOSA-N	261.413	2.744	0	50	CFAA	
Cc1nc(CNc2cc(C(=O)NC(C)C)ccn2)cs1	1506408214	VXRKWAJWJXBVPT-UHFFFAOYSA-N	290.392	2.597	0	50	CFAA	
Cc1ncsc1-c1nccn1[C@H]1CCCN(C)C1	1857724268	SGCCBFMZEPTNDU-NSHDSACASA-N	262.382	2.582	0	50	CFAA	
CCOC(=O)c1c(N)sc2c1C[C@@H](C(C)C)OC2	371821	DENLGINWCZSLSA-VIFPVBQESA-N	269.366	2.604	0	50	CFAA	
O=C(CC1=CCCCC1)NC[C@@H]1CCC[C@@H](O)C1	122572029	DAKZLAHTTZCSCC-ZIAGYGMSSA-N	251.370	2.544	0	50	CFAA	
CC(=O)NCCCN[C@@H]1C=C[C@@](C)(c2ccccc2)CC1	1615055446	BRQJRERROLXIAA-QZTJIDSGSA-N	286.419	2.779	0	50	CFAA	
C[C@@H](c1cnn(C)c1)c1nc([C@]2(C)C=CCCC2)no1	1615587080	BBBIDCJSYMQNBY-XHDPSFHLSA-N	272.352	2.953	0	50	CFAA	
NC(=O)c1cc(Cl)ccc1NCc1nccs1	163097984	ALXWFXHBRIIBBJ-UHFFFAOYSA-N	267.741	2.508	0	50	CFAA	
CCc1cc(O)ccc1-c1cc(C(=O)NC2CC2)ccn1	1772709184	HPGDDJPGUAYCPM-UHFFFAOYSA-N	282.343	2.909	0	50	CFAA	
CCn1cc(-c2nnc3n2C[C@H](Cc2ccccc2)C3)cn1	1775981009	FXVFWNQVUDGDOD-CQSZACIVSA-N	293.374	2.577	0	50	CFAA	
COc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)cc1	5674903	KFRQZJPGDZKWDM-HNNXBMFYSA-N	293.407	2.699	0	50	CFAA	
COc1cc(O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1)O2	5999025	CWZLMWSCLBFCBY-ZDUSSCGKSA-N	286.283	2.813	0	50	CFAA	biogenic,in-vitro
CCOc1ccc(C(C)C)cc1S(=O)(=O)NC(C)C	11614117	PSJCPXHZZMRKPK-UHFFFAOYSA-N	285.409	2.895	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccc(C)c(C)c2)CC1	16579956	BDDTWSCMTUMNRM-UHFFFAOYSA-N	274.408	2.908	0	50	CFAA	
Cc1ccc(C)c(OCCOCCN2CCCC2)c1	16663503	RZECIYMYXVBWHE-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
O=c1c2ccccc2[nH]c(=S)n1Cc1ccccn1	16991592	PAAOKGWSUGKWFC-UHFFFAOYSA-N	269.329	2.502	0	50	CFAA	
Cc1cc(C)c2[nH]c(C)c(CCN3CC[C@H](O)C3)c2c1	19732146	NPIOINLCJGOSFL-AWEZNQCLSA-N	272.392	2.702	0	50	CFAA	
Cc1nc2ccc(C(=O)Nc3cccnc3)cc2nc1C	19771309	GTBCMVWKGOWRGX-UHFFFAOYSA-N	278.315	2.894	0	50	CFAA	
Cc1ccc([C@@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1	19811240	FKBKWPVQSNJYHM-UHFFFAOYSA-N	298.346	2.649	0	50	CFAA	
C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1	203258028	WOMKDMUZNBFXKG-OASPWFOLSA-N	292.331	2.527	0	50	CFAA	
O=C(C[C@H](C(=O)O)c1ccccc1)OCc1ccccc1	12647658	VOEWWKJHVFJWJE-HNNXBMFYSA-N	284.311	2.988	0	50	CFAA	in-vitro
O=C(O)c1cc(-c2cccc(Br)c2)n[nH]1	19045460	OWLGITCDNHDLLY-UHFFFAOYSA-N	267.082	2.537	0	50	CFAA	in-vitro
C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1cccc2cccnc12	263518884	PYCXDIJAJGAFIG-DGCLKSJQSA-N	298.342	2.560	0	50	CFAA	
O=C(N[C@@H]1COC2(CCCC2)C1)c1ccc(Cl)cc1O	221325573	HUJNXJTUGALPPG-NSHDSACASA-N	295.766	2.877	0	50	CFAA	
CCN(CC)C(=O)Nc1ccc2nsnc2c1	612622	GWMKWEYMHOUADB-UHFFFAOYSA-N	250.327	2.565	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O	224023630	HDCWAIPALFHOGV-TUAOUCFPSA-N	293.329	2.871	0	50	CFAA	
Cc1ccc2cc(CN[C@@](C)(CO)C3CC3)ccc2n1	225464602	ASJRFZGZGOEOEQ-KRWDZBQOSA-N	270.376	2.794	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(Br)cc1)[C@H]1CCCO1	6725975	MUWGSGMGIJGAGL-BXKDBHETSA-N	298.180	2.746	0	50	CFAA	
CC(C)(C)c1nnc(NCCc2nccs2)s1	153373595	HFCADZJSTFJKCK-UHFFFAOYSA-N	268.411	2.947	0	50	CFAA	
C(=C/c1ccccc1)\CNC[C@@H]1CCc2nccn2C1	275359196	ATOCDBDUDLOROP-RRGWEWPQSA-N	267.376	2.749	0	50	CFAA	
Cc1ccc2sc(S(=O)(=O)Cc3ccon3)nc2c1	2325870544	CNCQPUCEPCAYBP-UHFFFAOYSA-N	294.357	2.567	0	50	CFAA	
O=c1c2c3c(sc2nc2n1CCCCC2)[C@H](O)CCC3	281694	VKKXMHNPDFIXOK-SNVBAGLBSA-N	290.388	2.554	0	50	CFAA	
COc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1	290313	XEZDFUNSEQAYDN-UHFFFAOYSA-N	271.247	2.635	0	50	CFAA	
CCC(=O)NC(=S)Nc1ccc(OC)c(Cl)c1	455697	GAJZWVTUVFZDCL-UHFFFAOYSA-N	272.757	2.572	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)cc1	2884341	AEOHLSMFZWSNCZ-SWLSCSKDSA-N	297.420	2.942	0	50	CFAA	
COc1cc(CNCCc2ccccc2)cc2c1OCO2	2902631	HHPYSYCEACHOHO-UHFFFAOYSA-N	285.343	2.756	0	50	CFAA	
Cc1ccccc1C(=O)NCC(=O)N[C@H](C)c1ccccc1	3563999	WFRIHUTZLUGXLW-CQSZACIVSA-N	296.370	2.602	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1	6731480	SJKUYMBPWONCGH-SECBINFHSA-N	274.320	2.791	0	50	CFAA	
CCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1	8264307	MPDQJXFWAQRMCZ-CQSZACIVSA-N	288.391	2.573	0	50	CFAA	
COc1cccc([C@H]2CCCN2C(=O)C2CCOCC2)c1	58590960	CUSKNEOGZZSMCU-MRXNPFEDSA-N	289.375	2.785	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1	100648003	LYDGTBBPOHBHDX-VIRABCJISA-N	285.343	2.765	0	50	CFAA	
CCCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1	66324407	IMGOLPSJOGREBO-UHFFFAOYSA-N	285.384	2.977	0	50	CFAA	
Cn1cc(C=C(Br)Br)cn1	65336724	SPOQRFIUHCZJPJ-UHFFFAOYSA-N	265.936	2.508	0	50	CFAA	
Cc1cnc(N[C@@H](CN(C)C)c2ccccc2)nc1N(C)C	65504116	IYTHGAABZJPDCD-HNNXBMFYSA-N	299.422	2.566	0	50	CFAA	
CCS[C@@H]1CC[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C1	252669628	IDKJJYAJCQBDCA-YHQUGGNUSA-N	265.422	2.989	0	50	CFAA	
Cc1cc2ncn(-c3ccc(-n4cnnc4)nc3)c2cc1C	65488016	AUTQGHXQPAACQK-UHFFFAOYSA-N	290.330	2.618	0	50	CFAA	
CC[C@H]1c2ccsc2CCN1C[C@@H](O)COC(C)C	230201139	NBHFSBMZWIEKSW-OCCSQVGLSA-N	283.437	2.843	0	50	CFAA	
CC(C)c1cc(-c2nc(Cc3ccccc3)n[nH]2)[nH]n1	67789373	YQGYRRUFUZXNQT-UHFFFAOYSA-N	267.336	2.909	0	50	CFAA	
CCCc1cc(=O)n2nc(N[C@H](C)C3CCC3)sc2n1	153174827	NXXQBILPWXASSG-SECBINFHSA-N	292.408	2.704	0	50	CFAA	
O=C(CCC(F)(F)F)NC[C@@H]1COc2ccccc2C1	79341246	QQLBJHZZDYGOIU-SNVBAGLBSA-N	287.281	2.696	0	50	CFAA	
COc1nc(C)ccc1C(=O)N[C@H]1CCCc2occc21	331833682	OLOOLHCNNJIYMK-ZDUSSCGKSA-N	286.331	2.799	0	50	CFAA	
CC(C)c1nnc(CNc2ccc(Cl)cc2C(N)=O)o1	126350988	ONMYISDBMDACOQ-UHFFFAOYSA-N	294.742	2.557	0	50	CFAA	
CC[C@@H](NCCC[S@@](C)=O)c1ccc(F)cc1F	126918024	WXCASSWTYLAFBF-ACJLOTCBSA-N	275.364	2.774	0	50	CFAA	
Cc1nc(NCC2CCCCCC2)cc2nncn12	334022153	DLLOVZMECQVLOE-UHFFFAOYSA-N	259.357	2.815	0	50	CFAA	
CS[C@H](C)CCN1CCCN(Cc2cccnc2)CC1	215470362	UMMYNLQNSMSOKM-OAHLLOKOSA-N	293.480	2.731	0	50	CFAA	
COc1cccc(CNC(=O)CC2CC(F)(F)C2)c1	449053555	BAULATRRCDHPKZ-UHFFFAOYSA-N	269.291	2.747	0	50	CFAA	
CC[C@H]1CN(CC)CCN1Cc1cccc(-n2cccn2)c1	449565474	INLHZXLFBFVHJJ-KRWDZBQOSA-N	298.434	2.788	0	50	CFAA	
Cc1ccccc1OC1CN(Cc2cccc3nonc23)C1	72138713	HCXBIHAJZYGYJM-UHFFFAOYSA-N	295.342	2.794	0	50	CFAA	
CC(C)Cc1cc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)no1	71776806	DCRZNJDWLMDSBN-TYNCELHUSA-N	274.364	2.702	0	50	CFAA	
C[C@H]1CN(Cc2ccc(-c3cccs3)cc2)CC(=O)N1	451639742	IUQSHRJDCUFOTD-LBPRGKRZSA-N	286.400	2.735	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)N[C@H]2CCc3[nH]ncc3C2)CC1	245518665	RYOBHBUBVCSZLL-YDHLFZDLSA-N	289.423	2.846	0	50	CFAA	
Cc1ncccc1NC(=O)c1ncccc1OC(C)C	176055817	MARBAIDYHYWRRR-UHFFFAOYSA-N	271.320	2.825	0	50	CFAA	
CC(C)c1cccc(C(=O)N2CC[C@@H]2C(F)(F)F)n1	615030397	OUVOYXONAALUFD-LLVKDONJSA-N	272.270	2.982	0	50	CFAA	
O=c1c2cnc3ccnn3c2ccn1CCC1=CCCCC1	40387542	YHAZMOINLGXXOA-UHFFFAOYSA-N	294.358	2.935	0	50	CFAA	
Cc1nc(O)cc(-c2ccc(-c3cc[nH]n3)cc2)n1	426497171	IOTNYXTVPWZOJP-UHFFFAOYSA-N	252.277	2.548	0	50	CFAA	
Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1ccn(C)c1C	426690543	HARGYJPDULUGEO-AWEZNQCLSA-N	287.363	2.916	0	50	CFAA	
C[C@H](c1ccc(-c2cc(CO)ccn2)cc1)N(C)C	97757789	PDFVFQSBAFQIOY-GFCCVEGCSA-N	256.349	2.864	0	50	CFAA	
COc1ccc2c(C)cc(N3C[C@H](C4CC4)[C@@H](N)C3)nc2c1	95353144	NYOGUFSRGNDEDJ-CVEARBPZSA-N	297.402	2.725	0	50	CFAA	
FC(F)Oc1ccccc1-c1nc([C@@H]2CCOC2)no1	96160040	MMRRVGLENMYKNE-MRVPVSSYSA-N	282.246	2.842	0	50	CFAA	
CCC[C@H]1CN(C(=O)CCc2ccsc2)C[C@@H]1N(C)C	91585951	ZCAAMXZOTRRJLB-GJZGRUSLSA-N	294.464	2.869	0	50	CFAA	
COC(=O)c1cc2c(ccn2C(=O)OC(C)(C)C)[nH]1	526056017	AZHFGNLLJOJLJG-UHFFFAOYSA-N	264.281	2.539	0	50	CFAA	
C[C@@H]1CN(C(=O)N[C@H]2CCCOC2)[C@H]1c1ccccc1	245338740	OGGUIKHQMGHKFF-VHDGCEQUSA-N	274.364	2.568	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)N[C@H](C)CN1CCCC1	534586750	ARQXBMOFZMNELY-CYBMUJFWSA-N	293.411	2.604	0	50	CFAA	
CC[C@@H](O)C1CCN(CC(C)(C)CN2CCCC2)CC1	822594969	PEUPQCICSZXYJD-MRXNPFEDSA-N	282.472	2.591	0	50	CFAA	
CCCCS(=O)(=O)N[C@H](C)c1nc2ccc(C)cc2[nH]1	822880426	NKJYWLBKWDKEBO-LLVKDONJSA-N	295.408	2.652	0	50	CFAA	
CCCCn1nc(C)nc1Cc1ccc(OC)cc1OC	670439958	ZXUGDWXDNBFCHK-UHFFFAOYSA-N	289.379	2.995	0	50	CFAA	
C=CC(=O)N(Cc1nonc1C)C[C@@H]1C(C)=CCC[C@@H]1C	1875374702	XZTKQYMYKFGNAL-GXTWGEPZSA-N	289.379	2.885	0	50	CFAA	
Cc1c[nH]c(C(=O)NCc2ccnc(N3CCCCC3)c2)c1	1875306429	FSAHEFJFOANCIG-UHFFFAOYSA-N	298.390	2.638	0	50	CFAA	
N=C(N)c1cccc([C@@H](N)c2cccc(Cl)c2)c1	1775996702	FFBSJJDRPCQZFB-CYBMUJFWSA-N	259.740	2.672	0	50	CFAA	
Cc1ccc([C@@H]2OCCC[C@H]2CNCCC(=O)O)cc1	1776003657	CIBJQOPDNSSEPL-HOCLYGCPSA-N	277.364	2.527	0	50	CFAA	
Cc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)c(C)o1	170090746	WZEAAFOKBJROIZ-HNNXBMFYSA-N	273.332	2.682	0	50	CFAA	
CCc1ccc(CNC[C@@H]2CC(=O)Nc3ccccc32)cn1	585081828	JFXVCARNXNQACF-AWEZNQCLSA-N	295.386	2.860	0	50	CFAA	
C1CCN2C[C@H](c3noc([C@@H]4CC45CCC5)n3)OC[C@@H]2C1	680804731	JBOCOOHBIJWING-RWMBFGLXSA-N	289.379	2.653	0	50	CFAA	
Cc1cc(C)nc(N[C@@H]2CCC(=O)N[C@H]2c2ccccc2)n1	572968952	VNEZBSJANBCZRM-ZBFHGGJFSA-N	296.374	2.525	0	50	CFAA	
Cc1cnc(N2CCC(C(F)(F)F)CC2)nc1N(C)C	1529146935	RSUZYNICESLYLW-UHFFFAOYSA-N	288.317	2.630	0	50	CFAA	
COCc1cc(CN[C@H](C)c2cocn2)ccc1F	1615587494	FCQXKSOBBUDAGG-SNVBAGLBSA-N	264.300	2.811	0	50	CFAA	
C[C@@H](O)c1nc2cc(-n3ccnc3C3CC3)ccc2n1C	1775980764	JLTRMMPFLSPEOF-SNVBAGLBSA-N	282.347	2.690	0	50	CFAA	
Cc1cc(S(=O)(=O)n2ccnc2C)c(C)c(C)c1C	13362024	HOXNZEHGZSNETL-UHFFFAOYSA-N	278.377	2.662	0	50	CFAA	
CCn1ccnc1CNc1nncc(-c2cccc(F)c2)n1	15074394	VOWGUGHBNQOBNU-UHFFFAOYSA-N	298.325	2.506	0	50	CFAA	
CN(C)CCNCc1ccc(-c2ccc(F)cc2)o1	19872371	KOBMPMGYVHNVDE-UHFFFAOYSA-N	262.328	2.737	0	50	CFAA	
Cc1nc2cccc(-n3ccnc3-c3cc[nH]c(=N)c3)c2[nH]1	1857669991	IPTDFWGGMLNGIZ-UHFFFAOYSA-N	290.330	2.532	0	50	CFAA	
CC[C@H](CO)n1ccnc1-c1ccc2c(ccn2C)c1	1857729233	AWVKIBMKNJEPGY-CQSZACIVSA-N	269.348	2.985	0	50	CFAA	
O=C(O)[C@H](NC(=S)c1ccccc1)c1ccccc1	2023230	ZIAZSBHCEDOPET-CYBMUJFWSA-N	271.341	2.778	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1c1ccccc1Cl	238074888	YMXCCTYHATUKIB-MDZLAQPJSA-N	293.750	2.519	0	50	CFAA	
CN(C(=O)C[C@@H]1C[C@H]1c1ccccc1)c1cnn(C)c1	341394420	XESGKLKRDRQUDK-ZFWWWQNUSA-N	269.348	2.577	0	50	CFAA	
CN(Cc1ccc(Cl)cc1)CC1(CO)CCC1	259141810	ZRNZIHODHVVKQS-UHFFFAOYSA-N	253.773	2.934	0	50	CFAA	
c1cc2c(cc1-c1noc([C@@H]3CCCOC3)n1)CCO2	154898900	NZXUNNICGPEJDH-GFCCVEGCSA-N	272.304	2.566	0	50	CFAA	
COc1cc(CNC(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)on1	585131241	PRDZEIPKBUUEJY-GHMZBOCLSA-N	280.368	2.762	0	50	CFAA	
S=C(NC[C@H]1CCCO1)Nc1cccc(Cl)c1	370182	PUCJTJJBQLUHQU-LLVKDONJSA-N	270.785	2.805	0	50	CFAA	
CN(Cc1ccncc1)c1nc(Cl)nc2[nH]ccc12	1875272176	UDFDVURRGOFGDQ-UHFFFAOYSA-N	273.727	2.643	0	50	CFAA	
CCc1ncc(NC(=O)NCC[C@H]2CCC(F)(F)C2)cn1	930493335	OBWSBCCDHMEKLZ-SNVBAGLBSA-N	298.337	2.986	0	50	CFAA	
Cc1cc(=NCc2n[nH]c(C)c2C)nc(-c2cccs2)[nH]1	1120870995	JDDMUNQDHCBXPK-UHFFFAOYSA-N	299.403	2.887	0	50	CFAA	
O=C(NCC1SCCS1)[C@@H]1CSc2ccccc21	856164712	IKAKMYCMVQXAQG-SNVBAGLBSA-N	297.470	2.798	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1	29885	IKKABSBYQIPOGU-SECBINFHSA-N	274.147	2.902	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC[C@H]1CCCO1	133399	TYGRIAGJNRUJDF-WCQYABFASA-N	297.782	2.711	0	50	CFAA	
CC(C)(C)c1ccc(S(=O)(=O)N2CCSCC2)cc1	315433	FIDPFMXQHVXIAL-UHFFFAOYSA-N	299.461	2.722	0	50	CFAA	
O=C(Nc1ccccc1)c1ccc2c(c1)OCCO2	435493	CMTQNBFLWOSGAE-UHFFFAOYSA-N	255.273	2.710	0	50	CFAA	
CC(C)[C@H](NCc1nnnn1C(C)C)c1ccccc1	225526014	IDUOEPJPDYLBOG-HNNXBMFYSA-N	273.384	2.741	0	50	CFAA	
C[C@H]1C[C@@H](NC(=O)c2cc3ccccc3s2)CCN1	235689546	UZVDWSHOPSHGFT-JQWIXIFHSA-N	274.389	2.772	0	50	CFAA	
C[C@@H](N)[C@H]1CCCCN1C(=O)c1cccc(F)c1Cl	156482745	FFNZZTWKSUYEQS-BXKDBHETSA-N	284.762	2.821	0	50	CFAA	
Cc1ccsc1CN(C)Cc1snnc1C	71748719	WBJOQMCTCDNCRR-UHFFFAOYSA-N	253.396	2.848	0	50	CFAA	
O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1	41139	MNHUQWLYQCWPDS-UHFFFAOYSA-N	271.707	2.968	0	50	CFAA	
Cc1ccccc1NC(=O)c1ccccc1C(=O)O	240455	ZLFQPNGPGDNBNH-UHFFFAOYSA-N	255.273	2.946	0	50	CFAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nncs1	442250	HLSSDLJJMUNJTO-ZETCQYMHSA-N	283.740	2.598	0	50	CFAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc(Cl)c1	448770	XKHZVWGSGZGLOH-VXGBXAGGSA-N	279.723	2.946	0	50	CFAA	
COc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1	464304	XIWXYVRULAIRBA-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	biogenic
CC(C)(CO)NC(=O)C(c1ccccc1)c1ccccc1	468363	ZJWOABZPNLMJJO-UHFFFAOYSA-N	283.371	2.706	0	50	CFAA	
Nc1nnc(-c2cc(-c3ccc(Cl)cc3)on2)o1	615377	DXEXZESXYNIPJR-UHFFFAOYSA-N	262.656	2.627	0	50	CFAA	
Cc1ccc(Cl)c(O[C@H](C)C(=O)NC[C@@H]2CCCO2)c1	1459168	BEUDSKYAAAUSNQ-NEPJUHHUSA-N	297.782	2.711	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1ccccc1Cl	3863313	HAHODSYNGUSLMB-NEPJUHHUSA-N	295.766	2.847	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2nc3ccccc3n2C)cc1	4941597	OOPAUYUJDNAPTG-UHFFFAOYSA-N	295.342	2.899	0	50	CFAA	
Cc1cccc(C)c1OCC(=O)Nc1c(C)nn(C)c1C	6701188	QYMILLPAEDAQFF-UHFFFAOYSA-N	287.363	2.671	0	50	CFAA	
C[C@H]1C[C@@H](C)O[C@@H]1C(=O)Nc1ccncc1Br	283426693	HASZJPIVGNOQFU-RNSXUZJQSA-N	299.168	2.596	0	50	CFAA	
CSCC[C@H](C)NC(=O)N[C@@H]1CCC[C@H]1SC	252666004	ADPYCZDYMNPHPR-HBNTYKKESA-N	276.471	2.711	0	50	CFAA	
Cc1nc([C@@H](C)n2cccc2)n(-c2ccc3c(c2)OCO3)n1	65505349	BXQMXXQMUJRKNF-LLVKDONJSA-N	296.330	2.715	0	50	CFAA	
CCC1(CNC[C@@H](O)c2cc(F)ccc2F)CCOCC1	314328437	NVAPOCXDMKOUGX-OAHLLOKOSA-N	299.361	2.795	0	50	CFAA	
COc1ccccc1OS(=O)(=O)CC12CCC(CC1)C2	253428546	MDXZFMTYZJNKGL-UHFFFAOYSA-N	296.388	2.984	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)NCCn1cccc1	153329807	QEHYRFXJOVPHRU-KFWWJZLASA-N	275.396	2.851	0	50	CFAA	
Fc1cc(N2CC[C@H](Nc3cnccn3)C2)ccc1Cl	153466471	XVZLCMKSHYIHQB-JTQLQIEISA-N	292.745	2.960	0	50	CFAA	
Cc1c[nH]c([C@H](C)NC(=O)Cc2ccccc2Cl)n1	219306978	JTDNRZOUHPANNR-JTQLQIEISA-N	277.755	2.791	0	50	CFAA	
Cc1c([C@H]2OCC[C@@H]2NC[C@H]2CC=CCC2)cnn1C	328640577	XMXDBSSJEUUFDB-CWRNSKLLSA-N	275.396	2.504	0	50	CFAA	
Cc1cc(C)c(C(=O)N(C)[C@@H]2CCCc3c2cnn3C)o1	155152449	FXLQPGZKTMYNEL-CYBMUJFWSA-N	287.363	2.780	0	50	CFAA	
COc1ccc(F)c(F)c1CN(C)Cc1cc(C)no1	214967172	ZPUVGNYDRJNEOG-UHFFFAOYSA-N	282.290	2.902	0	50	CFAA	
Cc1nnc(-c2cc(F)ccc2NC(=O)C2CC2)o1	335467931	XQPOPMVBVUMSGX-UHFFFAOYSA-N	261.256	2.533	0	50	CFAA	
C[C@@H]1CCN(C(=O)N(C)Cc2cccc(F)c2)C1	336882953	CKABUIFPOJOWSG-LLVKDONJSA-N	250.317	2.719	0	50	CFAA	
CC1(CO)CN(Cc2ccc(OC(F)F)c(Cl)c2)C1	459624567	WDARDQHSEWBCQZ-UHFFFAOYSA-N	291.725	2.756	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H](N)C1)c1cccc(Cl)c1	178325793	VECDLLZOBUNTLC-BMGYJQCNSA-N	278.783	2.693	0	50	CFAA	
CCN(Cc1cnn(C)c1)Cc1cc(F)ccc1C	179978174	ZBMWIAJBBOKFOA-UHFFFAOYSA-N	261.344	2.890	0	50	CFAA	
C/C(=C\c1cccc(OCCC(=O)O)c1)c1cnccn1	180381166	YOFBKLJPHUQKIA-FMIVXFBMSA-N	284.315	2.891	0	50	CFAA	
COCC1(C(=O)NCc2cc(F)ccc2C)CCC1	97679742	XMLCFDSFCPAVJK-UHFFFAOYSA-N	265.328	2.567	0	50	CFAA	
C[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CCC[C@@H](N)C1	237599248	SIEAAFCKJYVUHJ-VHDGCEQUSA-N	272.392	2.650	0	50	CFAA	
CCOC(=O)[C@H](NCC1(O)CCCCC1)c1ccccc1	96026476	HEXDPOVDHDDYBU-OAHLLOKOSA-N	291.391	2.576	0	50	CFAA	
Cn1ccc2c(-c3nc([C@H]4CCOC4)no3)cccc21	96165481	KZYCEMOMAWFIPC-JTQLQIEISA-N	269.304	2.732	0	50	CFAA	
OC1(CN[C@@H]2CCCC[C@@H]2c2ccccc2)CCOCC1	162597421	RJDJLNDPZRNWSN-IAGOWNOFSA-N	289.419	2.844	0	50	CFAA	
Cc1cc(CNC(=O)c2ccc3cccc(F)c3n2)no1	91746911	UPFIZCHZIOVGCC-UHFFFAOYSA-N	285.278	2.600	0	50	CFAA	
O=c1ccc(Br)cn1-c1ccccc1F	255187369	DBBMCVMMIMOWMM-UHFFFAOYSA-N	268.085	2.739	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1CC[C@H](Oc2ccccc2)C1	363412074	VQERZQZKFMXIBR-AWEZNQCLSA-N	298.342	2.846	0	50	CFAA	
CCCN(Cc1ccc(F)cc1)C(=O)NC[C@H](C)N(C)C	455427491	FFTOVNWIANQPLJ-ZDUSSCGKSA-N	295.402	2.697	0	50	CFAA	
Cc1cc(O)nc(C)c1NC(=O)c1cccc2nccnc12	1940195094	CUADEPFDCUNYPX-UHFFFAOYSA-N	294.314	2.600	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)c1ccc2ccn(C)c2n1	1940195608	RFNYAWPOVPPQPE-LBPRGKRZSA-N	294.358	2.802	0	50	CFAA	
Cc1cc(NC(=O)N2CCCN3CCC[C@H]3C2)ccc1F	299776897	MXLAOFVNAKKHPE-AWEZNQCLSA-N	291.370	2.836	0	50	CFAA	
CCc1c(C(=O)O)c(=O)cc(C)n1Cc1cccs1	299795100	LFXBULUOCBNOPC-UHFFFAOYSA-N	277.345	2.527	0	50	CFAA	
CCCCn1nc(-c2ccco2)nc1-c1cncn1C	822888855	MMDOTBAJMGAEDK-UHFFFAOYSA-N	271.324	2.739	0	50	CFAA	
CN(Cc1nc2ccccc2[nH]1)C(=O)[C@H]1CC1(C)C	677082728	UMNZUCRKNFDCDK-SNVBAGLBSA-N	257.337	2.567	0	50	CFAA	
Cc1nc(=N)[nH]cc1C(=O)N[C@H](C)c1cccc(C2CC2)c1	1875278593	NKUTZHDDJRAFGH-SNVBAGLBSA-N	296.374	2.566	0	50	CFAA	
CN(C)C/C=C/C(=O)NCc1cccc2ccsc12	1875375849	PPLBCXMOGDZENQ-QPJJXVBHSA-N	274.389	2.635	0	50	CFAA	
C[C@@H]([C@@H]1CCCO1)N(C=O)Cc1ccc(Cl)cc1	1875324801	BNLINXOMZRKPEF-FZMZJTMJSA-N	267.756	2.866	0	50	CFAA	
CCSc1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1N	952861246	YRGAFZRYEZDKRW-BVIHXZOGSA-N	288.416	2.887	0	50	CFAA	
Cn1ccnc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1	952971940	YSCXOSFIQKFHGL-CQSZACIVSA-N	287.338	2.927	0	50	CFAA	
CC(C)=CCCN1CCC(CNC(=O)[C@@H]2CC23CC3)CC1	952975503	KJZOTIQOIMYJDW-INIZCTEOSA-N	290.451	2.971	0	50	CFAA	
Cc1nc(C2CCCCC2)sc1C(=O)N1CC[C@@H]1CO	889146559	XYPNXHYDZHSMEV-GFCCVEGCSA-N	294.420	2.706	0	50	CFAA	
Cc1nc([C@H]2CCCN2Cc2ccnn2C2CCC2)no1	891406098	HCEUKQKDYRMCQO-CQSZACIVSA-N	287.367	2.637	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc3ccn(C)c3c2)C[C@@H]1C	631559657	IFERNIRYBKIHMZ-RYUDHWBXSA-N	256.349	2.906	0	50	CFAA	
CC1=CCC[C@@H](C)[C@H]1CN(C)C1CCS(=O)CC1	170604353	IXDURIQYAZEGOS-GBRKPNRJSA-N	269.454	2.822	0	50	CFAA	
CO[C@@H]1CCC[C@H](CC(=O)Nc2ccc(C(C)=O)cn2)C1	280301706	IYMMUEXOYYQMBL-GXTWGEPZSA-N	290.363	2.818	0	50	CFAA	
C[C@H]1CC=C(C(=O)Nc2ccc3[nH]c(C(N)=O)cc3c2)CC1	633785437	XGNYSCJAOLXKBK-JTQLQIEISA-N	297.358	2.952	0	50	CFAA	
COc1cc(C[C@@H](C)NCc2ccccc2)ccn1	408525886	DIELZFDHLFUYCX-CYBMUJFWSA-N	256.349	2.811	0	50	CFAA	
COc1ccccc1[C@H](C)Nc1ncnc2c(C)n[nH]c12	225815908	LXLKZPFITBGZKU-VIFPVBQESA-N	283.335	2.843	0	50	CFAA	
CCO[C@H]1C[C@H](NC(=O)NC[C@H](C)c2cccc(C)c2)C1	660727363	GTRRNEJZHIIJCB-BPUTZDHNSA-N	290.407	2.965	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCCc3ccnc(O)c32)o1	585080798	MEFRPQGWBYQEKJ-VOTSOKGWSA-N	284.315	2.681	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(NCc2nocc2C)n1	952992564	OHONPYDYRJCKDH-UHFFFAOYSA-N	272.230	2.712	0	50	CFAA	
Cc1cnc(C)c(N(C)CCc2scnc2C)n1	1529190679	LWJFSAADOXMFLN-UHFFFAOYSA-N	262.382	2.537	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1F	1078437	PZYKBQWTAOQDBN-RYUDHWBXSA-N	279.311	2.964	0	50	CFAA	
CCN(CC)c1nc(N)cc(-c2ccc(F)c(C)c2O)n1	1772706920	HUYGGVMRPADTSD-UHFFFAOYSA-N	290.342	2.725	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1cn3cc(Cl)ccc3n1)C2	1772810866	PZRRGUSABJFKPS-BONVTDFDSA-N	289.766	2.860	0	50	CFAA	
Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2nncs2)c1	13325400	LCMKNGACBPBZPZ-MRVPVSSYSA-N	297.767	2.906	0	50	CFAA	
CC1CCN(C(=O)c2ccccc2NC(=O)C2CC2)CC1	14003963	VXARQVGCEWMLHV-UHFFFAOYSA-N	286.375	2.907	0	50	CFAA	
COC(OC)c1cc(Br)cnc1Cl	14400929	NXUPENSPQULNNP-UHFFFAOYSA-N	266.522	2.789	0	50	CFAA	
O=C(c1ccco1)N1CCO[C@H](CCc2ccccc2)C1	14974539	CEBCQQRESUJRAX-OAHLLOKOSA-N	285.343	2.753	0	50	CFAA	
CC(C)Cc1nnc(NC(=O)Cc2cccs2)s1	17251193	SIILNOLGPIOEMP-UHFFFAOYSA-N	281.406	2.979	0	50	CFAA	
CCN1CCN(Cc2c(C)nc3ccc(C)cc3c2O)CC1	19791639	HDBAOTXYSGFTBO-UHFFFAOYSA-N	299.418	2.695	0	50	CFAA	
CN(C)C(=S)c1ccccc1I	336258	WFDNFQLYNVLTIN-UHFFFAOYSA-N	291.157	2.528	0	50	CFAA	
CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC1(F)F	238852809	HFKGACYIZJLSHM-ZDUSSCGKSA-N	283.318	2.707	0	50	CFAA	in-vitro
C[C@@H](CN1CCCC[C@H]1C(=O)O)c1ccc(F)cc1	263444288	XKHGOZZRQPXEPN-FZMZJTMJSA-N	265.328	2.868	0	50	CFAA	
COCC1(CNC(=O)c2ccc(O)c(C)c2)CCCC1	219567508	LIYDUGHMRUUYML-UHFFFAOYSA-N	277.364	2.637	0	50	CFAA	
O=C(NCCc1cccc(Cl)c1)c1cccnc1	168760	DKZUEYHWYOTTFY-UHFFFAOYSA-N	260.724	2.708	0	50	CFAA	
CCCOC(=O)c1ccc(O)c(Br)c1	143693726	HLGLZIHUZLGLGS-UHFFFAOYSA-N	259.099	2.722	0	50	CFAA	
CCn1c(C)cc(C(=O)CSc2nccc(O)n2)c1C	13723725	NSKFZGGQKWZOTK-UHFFFAOYSA-N	291.376	2.595	0	50	CFAA	
Cc1noc(C)c1CN[C@H](C)COc1ccccc1	65396602	WRNMNIFYNHVZEZ-LLVKDONJSA-N	260.337	2.849	0	50	CFAA	
CC[C@H](C)CNC(=O)N(C)Cc1ccc2nsnc2c1	426388134	IBFRMNFXKFNMIG-JTQLQIEISA-N	292.408	2.879	0	50	CFAA	
C[C@]1(C(=O)O)CCCN1C(=O)[C@H]1CCC=CCCC1	718982228	JEPRAXKUXHREIA-SWLSCSKDSA-N	265.353	2.589	0	50	CFAA	
CC(C)c1ccc(-c2nnc(NC(=O)C3CC(=O)C3)o2)cc1	2100543151	MYVPXPRJJAILBG-UHFFFAOYSA-N	299.330	2.778	0	50	CFAA	
CN(Cc1ccnc2[nH]ccc12)C[C@@H]1CCCS1	2325802520	LZTZOLZUOYKBBE-LBPRGKRZSA-N	261.394	2.890	0	50	CFAA	
CN(C)c1ncc(C(=O)C(Cl)(Cl)Cl)s1	2023544	LIDYVJKTPGDYQR-UHFFFAOYSA-N	273.572	2.762	0	50	CFAA	
COc1cc(C2N(C)c3ccccc3N2C)ccc1O	127005	BPVBONGECYHFDV-UHFFFAOYSA-N	270.332	2.986	0	50	CFAA	
O=C(O)c1ccccc1C(=O)Nc1cccc(F)c1	244234	LRJULBZGMQWDBQ-UHFFFAOYSA-N	259.236	2.776	0	50	CFAA	
Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1	249679	RMXGLOPWFFSJAP-UHFFFAOYSA-N	261.350	2.505	0	50	CFAA	
COc1ccc(C(=O)NCc2ccccc2OC)cc1	299873	OCHBASPTHVVGMS-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
COC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	405869	AMHBSQJPKWDCMO-UHFFFAOYSA-N	261.321	2.992	0	50	CFAA	
O=C(Nc1cccc(NC(=O)C2CC2)c1)c1ccco1	416550	VATNLCUGRMMHLV-UHFFFAOYSA-N	270.288	2.880	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1	434851	XVWHMESQWYWPJX-UHFFFAOYSA-N	298.298	2.596	0	50	CFAA	
CCc1nn(-c2ccccc2)c(=O)c2ccccc12	471200	APQGUVGBMIKOFN-UHFFFAOYSA-N	250.301	2.948	0	50	CFAA	
C[C@H]1C[C@H](C)CC[C@H]1COC(=O)CN1CCCC1	522756	TUWFNZHZUSMXEP-RDBSUJKOSA-N	253.386	2.698	0	50	CFAA	
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC	1530942	CAJIGINSTLKQMM-UHFFFAOYSA-N	294.395	2.556	0	50	CFAA	world
C[C@@H](c1ccc(-c2ncc3c(ncn3C)n2)cc1)N(C)C	2356135921	YMBOVWDVCRIVAL-NSHDSACASA-N	281.363	2.653	0	50	CFAA	
CCc1ccccc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C	2854909	UIYCTRMRDQKSAI-GXTWGEPZSA-N	288.391	2.882	0	50	CFAA	
CCN(CC)CCOC(=O)c1cc2ccccc2o1	4543655	OYZSHHWPFCLAJD-UHFFFAOYSA-N	261.321	2.931	0	50	CFAA	
CCc1cc(S(=O)(=O)NC2CCCCC2)ccc1OC	6702137	DLFFQRINJBQMCI-UHFFFAOYSA-N	297.420	2.869	0	50	CFAA	
CC(C)c1ccccc1OCC(=O)N[C@H](C)[C@@H]1CCCO1	6731400	RTXGCXKAUPNIFE-HIFRSBDPSA-N	291.391	2.873	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1	6741907	UGJYMXQVJSKOFH-UHFFFAOYSA-N	274.364	2.500	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCC2(CCNCC2)C1	67689258	JOZCMWQIQNCCAG-UHFFFAOYSA-N	296.361	2.549	0	50	CFAA	
Cc1cc(N(C)[C@H]2CCO[C@@H]2c2cccnc2)ccn1	425259831	YRBZNLYRKZVTPT-JKSUJKDBSA-N	269.348	2.751	0	50	CFAA	
C[C@H](NC(=O)NC[C@H]1CCC[C@H]1O)c1cccc(Cl)c1	252669340	HFOARJZHHDPIQC-ZKYQVNSYSA-N	296.798	2.861	0	50	CFAA	
Cc1ccc2nc(CN[C@@H](C)Cc3cnccn3)[nH]c2c1C	67473357	XVHBRRRISHTDAB-LBPRGKRZSA-N	295.390	2.691	0	50	CFAA	
COCCC[C@@H]1CCCN(c2ncnc3c2CCC3)C1	77376959	KPXBEOYBAWGHAH-ZDUSSCGKSA-N	275.396	2.608	0	50	CFAA	
O=S(=O)(Nc1cc(C2CCCC2)[nH]n1)c1ccccc1	126834518	NBMRCWZLYPALGU-UHFFFAOYSA-N	291.376	2.868	0	50	CFAA	
CN(C)c1nccc(N2CCC(CC(F)(F)F)CC2)n1	343146160	FBZSUJLZVXZAEW-UHFFFAOYSA-N	288.317	2.711	0	50	CFAA	
CC(C)n1cc(C(=O)NCCCCc2ccccn2)cn1	77322783	YAWZJKLDAONENM-UHFFFAOYSA-N	286.379	2.612	0	50	CFAA	
CN(C(=O)N[C@H]1CCOC2(CCCC2)C1)[C@@H]1CC1(C)C	336628719	WOTYSOUDFYCMOL-QWHCGFSZSA-N	280.412	2.918	0	50	CFAA	
c1cc(C2CN(c3nccc4occc34)C2)ccn1	72153038	SZLAUPAMAUXQOH-UHFFFAOYSA-N	251.289	2.827	0	50	CFAA	
CC(C)c1nc(CN(C)[C@H](C)c2ccncn2)co1	97756489	GWGGHDILUNNXTC-LLVKDONJSA-N	260.341	2.781	0	50	CFAA	
Cc1ccc(C(F)(F)F)cc1CN1CCOC1=O	95505304	YRKGGZGHEOMEQX-UHFFFAOYSA-N	259.227	2.966	0	50	CFAA	
C[C@@H](Nc1ncc(F)c(N(C)C)n1)C1=CCCCC1	95368068	BSGBBVHGVKOKBC-SNVBAGLBSA-N	264.348	2.983	0	50	CFAA	
CN(Cc1cscn1)C(=O)Nc1cnn(C(C)(C)C)c1	180936757	IMIPSIUTCXVKBB-UHFFFAOYSA-N	293.396	2.759	0	50	CFAA	
CC(=O)c1cc(CN2CCC[C@H]2c2n[nH]c(C)n2)cs1	97638057	DRLWRBQVRJCEEK-LBPRGKRZSA-N	290.392	2.714	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCC[C@@H](O)[C@H]3C)c2c1	296215643	WBBYEBUXSLOVTJ-IAQYHMDHSA-N	287.359	2.981	0	50	CFAA	
C[C@H](NCc1coc(-c2ccccc2)n1)c1nccn1C	183036551	XIBXPHJGSCBGSP-LBPRGKRZSA-N	282.347	2.926	0	50	CFAA	
C[C@H]1CN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)c2ccccc21	253600369	LSSLTWSJYGQDES-YODMDTAWSA-N	257.333	2.704	0	50	CFAA	
C=CC(=O)N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1	863947064	RPZJDCJPLMLMRS-NWDGAFQWSA-N	269.348	2.891	0	50	CFAA	
C[C@H](C(=O)NCC1CC1)c1cn(C)c2ccccc12	184899303	NKDDOIQNYNIYFO-NSHDSACASA-N	256.349	2.808	0	50	CFAA	
Cc1cccc(C2(NC(=O)C3(Cn4cccn4)CC3)CC2)c1	534574539	GBYMWZLJQUYLBL-UHFFFAOYSA-N	295.386	2.777	0	50	CFAA	
CC(C)CC1(CNC(=O)c2cccc(O)n2)CCC1	282365230	BQULREAHLVSOFP-UHFFFAOYSA-N	262.353	2.733	0	50	CFAA	
C[C@]1(C(=O)NC2(C3CCCC3)CC2)CCCCO1	827654689	RFNBCNGQGIQRSY-CQSZACIVSA-N	251.370	2.785	0	50	CFAA	
CCOc1ccc(CN2[C@H](CC)CC[C@@H]2C(=O)O)cc1	1875283361	OZNCGPSAUUEJNP-UKRRQHHQSA-N	277.364	2.913	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1Cc2cccnc2C1	1773397077	CYMHVRXSRAJVPF-IUODEOHRSA-N	278.355	2.774	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2ocnc2C=O)CC1	1775956405	WPDNZXBWUMFAPC-UHFFFAOYSA-N	280.324	2.602	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1cnc(C(F)(F)F)s1	1776000369	XSUFKDLBKQYOEG-YFKPBYRVSA-N	250.245	2.525	0	50	CFAA	
c1cncc(-c2nnc(-c3cccc4c3OCO4)o2)c1	1323852233	VMSKJHNFZPWGHR-UHFFFAOYSA-N	267.244	2.527	0	50	CFAA	
C[C@@H](Nc1ncnc2[nH]ncc12)c1cc(F)ccc1F	170618097	VVJFCQNNRKOIKV-SSDOTTSWSA-N	275.262	2.804	0	50	CFAA	
Cc1ccc([C@@H](NC(=O)C2CC(=O)C2)c2ccccn2)cc1	280659196	TWMDSNFXVUDDNQ-QGZVFWFLSA-N	294.354	2.575	0	50	CFAA	
O=C(O)c1cc2cc(Br)cnc2s1	95707868	PNXKVMHKFZDENP-UHFFFAOYSA-N	258.096	2.757	0	50	CFAA	in-vitro
C/C(=C\C(=O)N1CC[C@H](N)C[C@@H]1C)c1ccccc1F	585086678	PTBAFOLGFVCHDM-WPPSVTIISA-N	276.355	2.567	0	50	CFAA	
OCC[C@H]1CCC[C@H]1NCc1ccc(Br)o1	191619008	JNKRBWQQWXERNM-MWLCHTKSSA-N	288.185	2.683	0	50	CFAA	
C1=C[C@@H](NC2CCN(Cc3ccco3)CC2)CCC1	1506396542	KPAINWNNYKSJMP-CQSZACIVSA-N	260.381	2.942	0	50	CFAA	
CCc1noc(NC(=O)c2cccn2C2CC2)c1C	1506398410	ZLIDWRDGZBFBNP-UHFFFAOYSA-N	259.309	2.934	0	50	CFAA	
CCC(CC)(CN)C(=O)N[C@@H](C)Cc1cccs1	137752033	BFHUIIQLKWLPLL-NSHDSACASA-N	268.426	2.560	0	50	CFAA	
C[C@@]1(CO)CCC[C@@H]1Nc1nnc(C(F)(F)F)s1	154903368	XHEOLPRAQKZSON-RCOVLWMOSA-N	281.303	2.520	0	50	CFAA	
Cc1cc(-c2nccn2-c2ccc3c(c2)COC3)on1	1772815132	FFIDXTAGFCVOPT-UHFFFAOYSA-N	267.288	2.866	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCC(F)(F)F	250867777	RWGDJTWLBZXUEX-BBBLOLIVSA-N	293.285	2.573	0	50	CFAA	
CC[C@H](CC[C@@H](C)O)COC(=O)c1ccccc1C(=O)O	5925635	RYPQSGURZSTFSX-VXGBXAGGSA-N	294.347	2.729	0	50	CFAA	in-man
COc1ccccc1-n1nc(C(C)=O)c(C(C)=O)c1C	15084662	OMDSGKRSOIZGED-UHFFFAOYSA-N	272.304	2.595	0	50	CFAA	
O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)CC1	19831697	RFJPGRQJVLXFBM-UHFFFAOYSA-N	294.398	2.574	0	50	CFAA	
CCOC(=O)/C=C(\C)CP(=O)(OCC)OCC	2545331	OQKGPUSERILONW-CSKARUKUSA-N	264.258	2.762	0	50	CFAA	in-vitro
CCc1occc1C(=O)N1CC[C@@H](C2CCOCC2)C1	335232600	XRPWJFNHZNHUTL-CYBMUJFWSA-N	277.364	2.731	0	50	CFAA	
CCC(=O)Nc1ccc(O[C@@H]2CCCC[C@@H]2O)cc1	265513818	SDNPWHQNBIOGKX-UONOGXRCSA-N	263.337	2.717	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)NC1CCCCC1	146823	LDUQORWDTVOVMI-UHFFFAOYSA-N	276.336	2.547	0	50	CFAA	
CCOC(=O)c1ccccc1NC(=O)c1ccncc1	119487	WQQBQAYEBWDWDD-UHFFFAOYSA-N	270.288	2.511	0	50	CFAA	
OCCC[C@H]1CCCN(Cc2cnccc2Cl)C1	670446914	LIPRXORIZSZFKV-GFCCVEGCSA-N	268.788	2.720	0	50	CFAA	
c1ccc([C@H]2CCc3nnc(-c4cnccn4)n3CC2)cc1	2100482884	FBYFDUGNTRHQAZ-AWEZNQCLSA-N	291.358	2.855	0	50	CFAA	
C[C@@](O)(c1nc(-c2ccc3nc[nH]c3c2)no1)C1CCC1	896097802	WDBOATQHZINEST-HNNXBMFYSA-N	284.319	2.621	0	50	CFAA	
CCN(CC)CC(=O)Nc1cc(C)nc2ccccc12	104302	LKDJDCCTFDPUNM-UHFFFAOYSA-N	271.364	2.824	0	50	CFAA	
O=S(=O)(Nc1ccccc1CO)c1ccc(Cl)cc1	178539	NTRCTWQKMJAECQ-UHFFFAOYSA-N	297.763	2.633	0	50	CFAA	
COc1ccc(Oc2cc(Cl)nc(N)n2)cc1	194206	AIMFCDHYNDTWTE-UHFFFAOYSA-N	251.673	2.513	0	50	CFAA	
CCC(=O)NCCc1nc2ccccc2n1C(C)C	201014	NVXMUMVYCXMFQX-UHFFFAOYSA-N	259.353	2.686	0	50	CFAA	
S=C(Cc1ccc(Cl)cc1)N1CCOCC1	281157	CUJJHCLWNJGIHG-UHFFFAOYSA-N	255.770	2.542	0	50	CFAA	
CSc1nnc(NC(=O)c2ccc(C)cc2)s1	364103	BEIUDMBRRLQAKX-UHFFFAOYSA-N	265.363	2.821	0	50	CFAA	
CCN(CC)c1ccc(NC(=O)[C@@H]2CCCO2)cc1	473767	FFRBJWDTSWNIKZ-AWEZNQCLSA-N	262.353	2.650	0	50	CFAA	
CSc1nc(C)cc(OCC(=O)Nc2ccccc2)n1	1443790	WGGYHFCHQLTJFR-UHFFFAOYSA-N	289.360	2.524	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(NCc2ccncc2)CC1	1495004	KVEICFWHRVQJAL-UHFFFAOYSA-N	291.395	2.571	0	50	CFAA	
O=S(=O)(NCCCc1ccccc1)c1ccccc1	2745667	XRCGAVNTXAUYFZ-UHFFFAOYSA-N	275.373	2.598	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccsc2)C1	3684253	CEVZKGVNGGYUKK-AWEZNQCLSA-N	280.437	2.829	0	50	CFAA	
COC(=O)c1c(NC(=O)C=C(C)C)sc2c1CCC2	4056705	NMTKZGFMVMRJCS-UHFFFAOYSA-N	279.361	2.928	0	50	CFAA	
CCCOc1cccc(C(=O)Nc2nncs2)c1	4750287	ORYNEYRKISSBKE-UHFFFAOYSA-N	263.322	2.579	0	50	CFAA	
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O	6018563	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	biogenic,in-vitro
S=c1[nH]nc(-c2ccccc2)n1C[C@H]1CCCO1	6492330	YPGJALXQCAQBNJ-LLVKDONJSA-N	261.350	2.787	0	50	CFAA	
CC[C@@H](C)Cn1c([C@H](C)NC=O)nc2ccccc21	6700909	PLVIYYKNVOJFMV-NEPJUHHUSA-N	259.353	2.889	0	50	CFAA	
O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccccc1	10434756	YJOWHGZQECXOGW-QGZVFWFLSA-N	294.354	2.953	0	50	CFAA	
CCCNS(=O)(=O)c1cc(Cl)c(C)cc1OCC	9062052	RTLHXDOXPSKSNZ-UHFFFAOYSA-N	291.800	2.735	0	50	CFAA	
Fc1ccccc1[C@@H]1CCN1CCOCC(F)F	241144931	JUCVOVXFQHYUTP-LBPRGKRZSA-N	259.271	2.854	0	50	CFAA	
O=C([C@H]1CCCc2ccccc21)N1CCCN2CCC[C@H]2C1	247959265	WOKFBZXQLBMJOX-WMZOPIPTSA-N	298.430	2.803	0	50	CFAA	
CSc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1	101479854	SGAMUWPYXPKUJP-MJVIPROJSA-N	297.445	2.875	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2cccc(C)c2)cc1	26885405	NSNFSNJEWAUCQF-UHFFFAOYSA-N	269.344	2.999	0	50	CFAA	
COc1ccc(CN2CCOCC2)c2ccccc12	23281968	NCTKQVMHRUJOBE-UHFFFAOYSA-N	257.333	2.681	0	50	CFAA	
Cc1ccc(C)c([C@@H]2CN(C(=O)c3cn[nH]c3)[C@@H](C)CO2)c1	172728697	QMTXSSNERUOBIF-BBRMVZONSA-N	299.374	2.629	0	50	CFAA	
CC[C@@H](NC(=O)c1nnc(C)o1)c1ccc(C)cc1C	67946523	CQUYMYALMDBMRR-CYBMUJFWSA-N	273.336	2.876	0	50	CFAA	
Cc1sc2ncnc(NC[C@H](C)n3cncn3)c2c1C	65397803	VLIAKWSBUXKROY-QMMMGPOBSA-N	288.380	2.573	0	50	CFAA	
Cc1ccc(-c2cccc3c2O[C@@H](CN)C3)c(C)n1	67688629	AYTIWFUHDDSVPZ-CYBMUJFWSA-N	254.333	2.628	0	50	CFAA	
NNc1nc(-c2cccs2)cc(C(F)(F)F)n1	2537729	GXSYPILJVPHYFW-UHFFFAOYSA-N	260.244	2.510	0	50	CFAA	
COC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12	3128478	JFSOIMQHNZSTLP-UHFFFAOYSA-N	297.285	2.916	0	50	CFAA	
COC(=O)/C=C/COc1ccc2ccccc2c1C=O	3883892	YYQGSISCSZDITA-QPJJXVBHSA-N	270.284	2.760	0	50	CFAA	
COC[C@@H]1CCCN1Cc1ccc(Cn2cccn2)cc1	216388653	PLAPMXTWHDYSLG-KRWDZBQOSA-N	285.391	2.542	0	50	CFAA	
Cc1noc(C2CC2)c1C(=O)NC[C@H](O)C1CCCCC1	133204768	XQTBKNWQANCEFW-ZDUSSCGKSA-N	292.379	2.531	0	50	CFAA	
CSC1=NCc2cc(Cl)ccc2-n2c(C)nnc21	39261690	IWAXYBLVCRNYSQ-UHFFFAOYSA-N	278.768	2.852	0	50	CFAA	
COc1ccccc1C1CCN(Cc2cncn2C)CC1	215664058	FUSIPALMIAAFAK-UHFFFAOYSA-N	285.391	2.808	0	50	CFAA	
O=C(C1=CCCCC1)N1CCC[C@@H]([C@H]2CCOC2)C1	336015496	UQIKVOKVQFKVQB-CABCVRRESA-N	263.381	2.762	0	50	CFAA	
Nc1ccccc1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2N1	238856653	WSTXBEUFNZYMMG-LNSITVRQSA-N	273.380	2.518	0	50	CFAA	
COc1cc(C)c(C)cc1S(=O)(=O)N1CCCC[C@@H]1C	41096652	OPFJSNSIZAPNJT-ZDUSSCGKSA-N	297.420	2.875	0	50	CFAA	
CC(C)c1c(-c2ccccc2)[n+](=O)c2c(n1O)CCC2	136941832	NKCCXVHRFBWGFR-UHFFFAOYSA-N	271.340	2.919	0	50	CFAA	
CCCOc1ccc(-c2cn(O)c3c([n+]2=O)CCC3)cc1	334157389	HEZGLNZLJYZCHN-UHFFFAOYSA-N	287.339	2.584	0	50	CFAA	
CC(C)(C)OC(=O)C(=O)CC(=O)c1ccc(Cl)cc1	238899564	GQGVKLZAVZPDJR-UHFFFAOYSA-N	282.723	2.824	0	50	CFAA	
CCN(CCN(C)C)C(=O)Nc1cc(F)cc(Cl)c1	97137046	SKZXLXAORSSPEC-UHFFFAOYSA-N	287.766	2.895	0	50	CFAA	
CCn1nc(C2(c3ccccc3)CC2)nc1CCCC(=O)O	97272540	JJXVUBJCRRWGQY-UHFFFAOYSA-N	299.374	2.785	0	50	CFAA	
COC(=O)c1cnc2c(C(F)(F)F)cccc2c1O	97757005	MBDPGLCOPAIHPZ-UHFFFAOYSA-N	271.194	2.746	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1ccc(N2CCCC2=O)cc1	96179819	SQHUSUHVDFNRKE-CQSZACIVSA-N	284.359	2.604	0	50	CFAA	
CC(C)(C)c1cc(CN2CCCC[C@H]2CC(=O)O)n[nH]1	97475585	CXYOCPJXEPOOGB-LBPRGKRZSA-N	279.384	2.536	0	50	CFAA	
CC(C)COc1cccc(-c2cnn([C@@H](C)C(N)=O)c2)c1	96132042	UVXIWEDNSADVJW-LBPRGKRZSA-N	287.363	2.631	0	50	CFAA	
Cc1ccc(CCN2C[C@]3(CCOC3)CCC2=O)s1	91943577	OGZTZFMTROAEPI-OAHLLOKOSA-N	279.405	2.628	0	50	CFAA	
Cc1nn(C)c2nc(NCC[C@H]3CCCCN3C)sc12	95501072	GHJQTAMNOKJFCJ-LLVKDONJSA-N	293.440	2.625	0	50	CFAA	
CC[C@@H](NC(=O)CSC(C)C)c1nccs1	244764036	PADLHPIAAPLVKP-SECBINFHSA-N	258.412	2.852	0	50	CFAA	
Cc1nc(CCN2CC(Oc3ccccc3F)C2)cs1	252510101	ZBKKPHRNPOWJOT-UHFFFAOYSA-N	292.379	2.896	0	50	CFAA	
COC(=O)C[C@H](c1oc2ccccc2c(=O)c1O)C(C)C	253410415	NHSPQTLRXWOMFU-NSHDSACASA-N	290.315	2.801	0	50	CFAA	biogenic
COc1cccc(S(=O)(=O)Nc2cc(F)ccc2F)c1	252509332	YLHGBZFPHMQNSA-UHFFFAOYSA-N	299.298	2.774	0	50	CFAA	
C[C@H](NC(=O)NCc1nc(C(F)F)no1)c1ccccc1	864095669	VQTNUOQMSBPHPZ-QMMMGPOBSA-N	296.277	2.568	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)NCC(C)(C)N(C)CC	534646501	KOUGJZXZPJLRDN-UHFFFAOYSA-N	295.427	2.850	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H]2C(C(F)(F)F)[C@H]2C1	263619736	PLUWACDDCIOWAR-BQBZGAKWSA-N	251.248	2.662	0	50	CFAA	
C[C@H]1CN(c2cncc(OCC3CCCC3)n2)CCCO1	185341762	GFWXTFKDNQOVED-ZDUSSCGKSA-N	291.395	2.661	0	50	CFAA	
OC[C@@H]1CCCN(CCCNc2ccc3ccccc3n2)C1	828711239	TXRHCBDFPUQMFW-OAHLLOKOSA-N	299.418	2.741	0	50	CFAA	
O[C@]12CCCC[C@H]1CN(Cc1ccc3cc[nH]c3n1)CC2	670445501	ORTVAELJBHBOKC-YOEHRIQHSA-N	285.391	2.690	0	50	CFAA	
O=C(N1CCCC1)N1CCCc2cc(Cl)cnc21	1875316802	HIEIGEJTHIIBQZ-UHFFFAOYSA-N	265.744	2.703	0	50	CFAA	
Cc1nocc1[C@@H](C)NCCn1c(C)nc2ccccc21	888098676	NXLINQRWVWBRHW-LLVKDONJSA-N	284.363	2.992	0	50	CFAA	
CCc1nc(C)c(Cn2cc(-c3ccccc3OC)nn2)o1	899721715	KLHHPAPMMYPPCZ-UHFFFAOYSA-N	298.346	2.861	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(F)cc1	248088820	BTNVJXOYUPKCPZ-LSDHHAIUSA-N	276.355	2.525	0	50	CFAA	
Cc1noc([C@@H]2CC[C@H](CNCc3ccc(C)s3)O2)n1	548346026	CDAZIWZHQWQVBD-YPMHNXCESA-N	293.392	2.758	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1ccc(F)cc1)c1cc(C2CC2)[nH]n1	170596091	KGAAHMFUOHWZLE-GXTWGEPZSA-N	285.322	2.712	0	50	CFAA	
CCO[C@@H]1C[C@@H](NC[C@@H](O)c2ccco2)C12CCCC2	221719089	WLDDIBYRQYASLH-BPLDGKMQSA-N	279.380	2.640	0	50	CFAA	
OC1(CSc2nnc3ccccn23)CCCCC1	109121790	ILYURZDZMATJMC-UHFFFAOYSA-N	263.366	2.517	0	50	CFAA	
O=C(c1cccnc1)N1CC2(CCOCC2)c2ccccc21	189852664	YVWPRLCAJQCPEN-UHFFFAOYSA-N	294.354	2.790	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1CNC(=O)NCC1CCNCC1	581933625	PNFVZCPKCLXSPZ-HUUCEWRRSA-N	281.444	2.502	0	50	CFAA	
Cn1ncc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c1Cl	585128095	RQDXLECRUPDYEW-LPEHRKFASA-N	267.760	2.838	0	50	CFAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCC(F)(F)F	1857701279	NZMSFXCFBRELRJ-YGOYTEALSA-N	293.285	2.573	0	50	CFAA	
CC(C)(CCCO)NC(=O)c1ccc(Cl)cc1	1615544863	DLBBUHZCXZDJEY-UHFFFAOYSA-N	255.745	2.621	0	50	CFAA	
CCOc1ccc(CN2CCC[C@H]2C2(O)CC2)cc1OC	1772804092	FWYPXUWMXHDYIB-INIZCTEOSA-N	291.391	2.583	0	50	CFAA	
Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1	5398072	KGYUBBFNBRAXAV-UHFFFAOYSA-N	251.285	2.791	0	50	CFAA	
Cc1cc(O)c2cc(C(=O)Nc3cccnc3)ccc2n1	13718590	IXMHVJSSGQTBRT-UHFFFAOYSA-N	279.299	2.896	0	50	CFAA	
CC(C)Oc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1	14557978	LNVKEXRGECFRAL-UHFFFAOYSA-N	298.342	2.825	0	50	CFAA	
Cc1nc2cc(C(=O)N(C)Cc3ccno3)ccc2s1	19740067	HNPRBAJQPAPPBV-UHFFFAOYSA-N	287.344	2.865	0	50	CFAA	
CO[C@H]1COC[C@@H]1n1ccnc1-c1c(F)cccc1Cl	1857677730	BKCFFUTUSKXEJP-RYUDHWBXSA-N	296.729	2.929	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1)OC2=O	467484	JATBHYVYMBIJTL-CVEARBPZSA-N	273.332	2.747	0	50	CFAA	
O=C(CCc1ccc2c(c1)OCO2)NCc1ccccc1	10745205	OUCVJBJFILROEX-UHFFFAOYSA-N	283.327	2.664	0	50	CFAA	
Cc1[nH]nc(NCc2ccc3c(c2)C[C@H](C)O3)c1C	922338677	MLKMZEBDKVSBFD-VIFPVBQESA-N	257.337	2.962	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccccc1	2640362	GQGVOGBYOQSGQH-GFCCVEGCSA-N	273.357	2.827	0	50	CFAA	
Cc1ccc(OCCN2C[C@@H](C)O[C@H](C)C2)c(C)c1	22309590	QLCQXQJIPIWQHA-HUUCEWRRSA-N	263.381	2.791	0	50	CFAA	
O=C(Cc1cccs1)Nc1ccc2[nH]ncc2c1	6448448	JPRCQFGMNFQDKJ-UHFFFAOYSA-N	257.318	2.806	0	50	CFAA	
CCOc1ccc([C@@H](C)NC(=O)c2cccnc2)cc1	13329484	YQRUGIUYXRZYEK-GFCCVEGCSA-N	270.332	2.971	0	50	CFAA	
Cc1nnc([C@@H](C)NC2C[C@@H]3CC[C@H](C2)S3)s1	403763112	TXOILHIDXZRZPU-KCIRGCAJSA-N	269.439	2.924	0	50	CFAA	
CC1(C)C(=O)O[C@H](C(=O)c2ccc(F)cc2)C(C)(C)C1=O	32930	DXWVYDFVVHKBRB-GFCCVEGCSA-N	292.306	2.555	0	50	CFAA	
O=C(O)[C@@H]1CS[C@H](c2ccc(Cl)cc2Cl)N1	86116	DYBHDSFTPGYWFY-DTWKUNHWSA-N	278.160	2.782	0	50	CFAA	
COc1ccc(NS(=O)(=O)c2cccs2)cc1OC	241845	BZAJZQQRKMMRTB-UHFFFAOYSA-N	299.373	2.566	0	50	CFAA	
O=C(c1ccccc1F)N1CCN(c2ccccc2)CC1	341662	KNJDQTLJWSJLBR-UHFFFAOYSA-N	284.334	2.788	0	50	CFAA	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC1	384652	HCXJNVQTLZKEPA-UHFFFAOYSA-N	289.784	2.523	0	50	CFAA	
CCOC(=O)c1ccc(NC(=S)NCC(C)C)cc1	450207	CKVDAVRGBONHJA-UHFFFAOYSA-N	280.393	2.806	0	50	CFAA	
COc1ccc([C@@H](O)Cc2cnc3ccccc3n2)cc1	1494986	XFSFQVYLHSALNX-KRWDZBQOSA-N	280.327	2.915	0	50	CFAA	
CCOc1ccc(CNCc2ccccn2)cc1OC	4998081	IZQSYSYYJRQQHM-UHFFFAOYSA-N	272.348	2.779	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@@H](C)[C@H]1CCCO1	6700341	MLBUQDAZZYVCRJ-SMDDNHRTSA-N	297.782	2.711	0	50	CFAA	
C[C@H](NC(=O)c1cc(F)c(F)cc1Cl)[C@H]1CCCO1	6730338	WAXBOMMKEWXYSK-JVXZTZIISA-N	289.709	2.916	0	50	CFAA	
O=C(O)c1cc(-c2ccc(Br)s2)[nH]n1	6849521	RZNYNZTTWMRPDS-UHFFFAOYSA-N	273.111	2.599	0	50	CFAA	
O=C(NC1CCCCCC1)c1ccc2c(c1)OCCO2	8085476	XIQFVFXHKWXSSM-UHFFFAOYSA-N	275.348	2.910	0	50	CFAA	
O=C([C@@H]1CC=CCC1)N1CCCN(C2CCCC2)CC1	172415091	FUNZCMSIERHHQO-OAHLLOKOSA-N	276.424	2.820	0	50	CFAA	
CSc1ccccc1NC(=O)NCC1(C)COC1	112733225	NQCINLNENJHRNT-UHFFFAOYSA-N	266.366	2.567	0	50	CFAA	
C[C@H](c1ccccc1)n1cnnc1Cc1cccnc1	67804180	NASBITKROFLXCE-CYBMUJFWSA-N	264.332	2.873	0	50	CFAA	
C/C=C/CC(=O)NC[C@H]1CCN(Cc2ccccc2F)C1	67878714	JUYCOZOSCDDQCN-BAABZTOOSA-N	290.382	2.730	0	50	CFAA	
CCc1nc(C)c([C@@H]2CC(=O)Nc3cc(O)c(C)cc32)[nH]1	65492665	KGNPFBRGZPJGKT-LLVKDONJSA-N	285.347	2.769	0	50	CFAA	
Cc1noc([C@@H](NC(=O)c2ccccc2)C(C)C)n1	112028213	YHBNKSQKSPGZPW-LBPRGKRZSA-N	259.309	2.505	0	50	CFAA	
COc1ccccc1CCNC(=O)[C@@H]1CCOC(C)(C)C1	20905550	NMYOHGQWLWTFCN-CQSZACIVSA-N	291.391	2.559	0	50	CFAA	
O=[S@](O)c1ccc2oc3ccc([S@](=O)O)cc3c2c1	25668665	WOFHBRMUBYJUQD-UHFFFAOYSA-N	296.325	2.747	0	50	CFAA	
COCC(=O)N1CCC[C@H](CCc2ccccc2)C1	65395786	XCMPGYQOZZLWBS-OAHLLOKOSA-N	261.365	2.504	0	50	CFAA	
CC(C)(C)c1cc(NS(=O)(=O)c2cccc(F)c2)no1	356958435	XYXXBHFJQGWMCT-UHFFFAOYSA-N	298.339	2.912	0	50	CFAA	
CC[C@@H](NCCC[S@](C)=O)c1ccc(F)cc1F	126917614	WXCASSWTYLAFBF-FZKQIMNGSA-N	275.364	2.774	0	50	CFAA	
Cc1cc(C)nc(CN(C)c2cc(C)nc3ccnn23)c1	72475403	FATYRBPTUJZGTR-UHFFFAOYSA-N	281.363	2.686	0	50	CFAA	
CCOC(=O)Cn1ccc2cc(Br)ccc21	33426809	ASRCALVKWKRKTR-UHFFFAOYSA-N	282.137	2.967	0	50	CFAA	
Cn1ccc(C(=O)N2CCC[C@@H]2c2ccccc2F)n1	35476349	QOUNBGYWIUSLIW-CQSZACIVSA-N	273.311	2.537	0	50	CFAA	
CCN(CC)C[C@H](N[C@@H]1CCO[C@H]1C)c1ccccc1	242178832	XBGBABYWGPVGGP-UAGQMJEPSA-N	276.424	2.837	0	50	CFAA	
COc1cc(F)c(NC(=O)[C@@H]2C[C@@H](C)CCO2)cc1F	341536890	CLYMBYHWRCLOHP-SDBXPKJASA-N	285.290	2.727	0	50	CFAA	
Clc1ccc(Cn2cc(-n3cccc3)cn2)cn1	131841659	DXYQEQACVNMYDI-UHFFFAOYSA-N	258.712	2.771	0	50	CFAA	
O=C([C@@H]1CC[C@@H]2CCCC[C@H]2C1)N1CC2(CCOC2)C1	341974120	UXYZQMVDFFZJHN-SOUVJXGZSA-N	277.408	2.842	0	50	CFAA	
CC[C@H](O)Cn1ccc(-c2cccc(-c3cnn(C)c3)c2)n1	82039446	PTZSBBQOARUNNX-INIZCTEOSA-N	296.374	2.722	0	50	CFAA	
CCOC(=O)N1CCC([C@H](O)c2cccc(Cl)n2)CC1	43191077	CFCPGVVSPJWMFI-ZDUSSCGKSA-N	298.770	2.637	0	50	CFAA	
CC(C)(C)c1nnc2ccc(NCC3CC(F)(F)C3)nn12	291829672	LEKKBQZWGIRPKH-UHFFFAOYSA-N	295.337	2.879	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)N(C)Cc1cnccn1	194669405	KUVJFCJHWMIOSK-UHFFFAOYSA-N	275.739	2.711	0	50	CFAA	
c1ccc([C@H](Cn2cccn2)Nc2nnc(C3CC3)o2)cc1	91519246	HYXJYGWCVLBKLE-AWEZNQCLSA-N	295.346	2.997	0	50	CFAA	
COCC1(C(=O)NCCc2c[nH]c3ccccc23)CCC1	97831190	CCUJHTZSXKULOZ-UHFFFAOYSA-N	286.375	2.643	0	50	CFAA	
Cn1cnc2cnc(-c3cccc4cccnc34)nc21	1240892508	RKFJCFWDZHDEOG-UHFFFAOYSA-N	261.288	2.579	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](C3CC3)[C@@H](N(C)C)C2)sc1C	92022851	ZIVAJIABUSBNHA-KGLIPLIRSA-N	292.448	2.777	0	50	CFAA	
O=Cc1c(C(F)(F)F)ccnc1Br	238576804	SQNFQCXEARYECG-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
COCCN(C)[C@H](C(=O)O)c1ccc(C(C)C)cc1	95359329	JQRNKAHETFQFQF-AWEZNQCLSA-N	265.353	2.514	0	50	CFAA	
CCCCOC(=O)NC[C@H]1COc2ccccc2C1	96164222	YMCVQANYFFLLDG-LBPRGKRZSA-N	263.337	2.764	0	50	CFAA	
CSc1ncc(C(=O)O)c(-c2ccccc2N(C)C)n1	534589536	TZOHEGZGBOPNBO-UHFFFAOYSA-N	289.360	2.630	0	50	CFAA	
O=C1C[C@@H](Cc2cccnc2)CN1c1ccccc1	299765894	CULKFRUIPHZKCE-CQSZACIVSA-N	252.317	2.677	0	50	CFAA	
O=C(c1ccnc(NC2CCCC2)c1)N1CC2CC1C2	1875276917	MMYSSTZOJQCGJD-UHFFFAOYSA-N	271.364	2.671	0	50	CFAA	
Cc1[nH]nc(CNCCCn2ccnc2C(C)C)c1Cl	952870128	VPHXPSFMBPCVMZ-UHFFFAOYSA-N	295.818	2.871	0	50	CFAA	
C=CC(=O)Nc1cc(C)n(-c2ccccc2Cl)n1	1776000173	JIEZJGHEPOIFSY-UHFFFAOYSA-N	261.712	2.959	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC2(CC2)C[C@H]1C(=O)O	1535542694	KBQYPUNPDMBPCR-NXEZZACHSA-N	269.341	2.545	0	50	CFAA	
COc1ccc(-c2noc(-c3noc4c3CCCC4)n2)cn1	109591616	UIHKWIWUZJODRJ-UHFFFAOYSA-N	298.302	2.674	0	50	CFAA	
CN(Cc1ccc(Cl)cc1)c1cccc(=O)n1C	225815879	XWUAAADNLGQION-UHFFFAOYSA-N	262.740	2.675	0	50	CFAA	
CN(C)CCc1cn(CC[C@@H]2CCc3ccccc32)nn1	641174572	PRKJYRDYSGDAIG-HNNXBMFYSA-N	284.407	2.502	0	50	CFAA	
C[C@@H](NC(=O)[C@@H]1CCc2cccc(O)c21)c1cccnc1	644857744	YFOPBNMKGPXRTH-BXUZGUMPSA-N	282.343	2.694	0	50	CFAA	
CCc1nc(CSc2ccc(OC)c(OC)c2)n[nH]1	195568329	OQZYFGFBBBXFFM-UHFFFAOYSA-N	279.365	2.677	0	50	CFAA	
Cc1scnc1[C@H](C)n1ccnc1-c1cnc[nH]1	1875248765	MXUGIXIMFNYEHA-QMMMGPOBSA-N	259.338	2.647	0	50	CFAA	
Cc1nc(N[C@@H](CO)CC(C)C)ccc1Br	230078524	BJWDSQYBUOHUOE-SNVBAGLBSA-N	287.201	2.971	0	50	CFAA	
CC1(C)CC[C@H](C(=O)N[C@@H]2CCC23CCCC3)O1	336545288	IAJVCZSKAFJYBW-VXGBXAGGSA-N	251.370	2.783	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2ccn(C(C)C)n2)o1	265038481	PTBZQQWLYDIJOZ-UHFFFAOYSA-N	261.325	2.638	0	50	CFAA	
COc1ccc(CN2CCC[C@@H]2C2(O)CC2)c(OC)c1C	1772806276	AZAGDXLCBCWRIS-OAHLLOKOSA-N	291.391	2.502	0	50	CFAA	
CCCCc1cc(OC)c(C[C@H](C)N)cc1OC	13450477	NGVDYAULSQKEGW-NSHDSACASA-N	251.370	2.936	0	50	CFAA	in-vitro
Cc1ccc(OCCCCN2CCOCC2)cc1C	19607509	SSRVEGOUAQHVLT-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
O=C(c1ccoc1)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1	225528146	HCGWIDGKKMRTHW-SMDDNHRTSA-N	293.269	2.506	0	50	CFAA	
O=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	225701190	ZFNXLHCLXFEODM-TXFQPVFDSA-N	289.306	2.677	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(CCCC(=O)O)CC1	2527171	OAFRZYWOCMCWMM-UHFFFAOYSA-N	271.357	2.888	0	50	CFAA	in-vitro
COC(=O)[C@H]1CCN[C@H]1c1ccc(Cl)c(Cl)c1	4237810	LBFZVPWKURKLJQ-KWQFWETISA-N	274.147	2.817	0	50	CFAA	in-vitro
CCn1ccnc1[C@H]1OCC[C@@H]1NCc1cccs1	328641701	QTBRGZQOACPFGD-STQMWFEESA-N	277.393	2.584	0	50	CFAA	
CC[C@H](CN[C@@H]1CCC(=O)NC12CCC2)c1ccccc1	339001032	YDIZJESHDGKBOM-GDBMZVCRSA-N	286.419	2.971	0	50	CFAA	
O=C(c1sccc1Cl)N1CCOCC2(CC2)C1	390833686	LLFFBOSFMMLNKQ-UHFFFAOYSA-N	271.769	2.654	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)[C@H]1CCCC(=O)N1C	905041644	JSRJSHQEGJJNGO-GFCCVEGCSA-N	280.755	2.598	0	50	CFAA	
O=C(O)CCCC(=O)NCc1ccc(Cl)c(Cl)c1	2083609	VYIGYZKMVPZXIA-UHFFFAOYSA-N	290.146	2.865	0	50	CFAA	
CCc1cccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1	442404	LOJRHZKWIGIKBC-KBPBESRZSA-N	273.332	2.855	0	50	CFAA	
C[C@@H](O)CN(Cc1cccc(Cl)c1Cl)C[C@@H](C)O	757487	PFJLXTCPXDZCLR-NXEZZACHSA-N	292.206	2.557	0	50	CFAA	
CCS[C@H]1CCC[C@H]1NCC(=O)NCc1ccccc1	233841140	SLAACSBZTKIVHG-CABCVRRESA-N	292.448	2.567	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@H](O)[C@H](C)C2)cc1Cl	167010804	XNUJZJHSPJSEJS-MFKMUULPSA-N	282.771	2.883	0	50	CFAA	
COc1cc(Nc2cccn3nc(C)nc23)cc(OC)c1	2100554728	AZUYBYIPSNJMCR-UHFFFAOYSA-N	284.319	2.799	0	50	CFAA	
O=c1/c(=N\OCc2cccnc2)c2cccc3cccc1c32	2325749941	FZNAVIZGOLXBRB-JZJYNLBNSA-N	288.306	2.656	0	50	CFAA	
CC[C@@H](C(=O)N1CC=C(c2ccccc2F)C1)n1ccnc1	2325779973	WCXCDIYVLLNIDE-INIZCTEOSA-N	299.349	2.899	0	50	CFAA	
Nc1c(Br)cc(Br)nc1Cl	330772	MELFQEILRLHIJL-UHFFFAOYSA-N	286.354	2.842	0	50	CFAA	
CCCN1CCC(N[C@H](C)CCCC(C)(C)O)CC1	280323	BECLWCGMUKTBLF-CQSZACIVSA-N	270.461	2.780	0	50	CFAA	
Cn1c([C@H](O)c2ccccc2)nc(Cl)c1Cl	301642	NNNUPIDHCSWPKH-MRVPVSSYSA-N	257.120	2.809	0	50	CFAA	
Cc1ccccc1NC(=O)COc1ccc(C=O)cc1	309244	WJBWMJFKRYMXKV-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
CCC1=NN(C(=O)c2cccnc2)[C@](O)(c2ccccc2)C1	329615	CZZGWFHYOLUEIU-QGZVFWFLSA-N	295.342	2.539	0	50	CFAA	
Cn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21	615474	YGWCWFXGECHNCC-UHFFFAOYSA-N	282.299	2.851	0	50	CFAA	
c1cc(CSc2nnc(-c3ccncc3)o2)ccn1	1378698	JQCJQUCBRCRWSP-UHFFFAOYSA-N	270.317	2.819	0	50	CFAA	
CSc1nc2ccccc2n1CCCC(=O)O	6700621	WXBRPEASOKFULA-UHFFFAOYSA-N	250.323	2.623	0	50	CFAA	
NC(=O)c1cccc(OC/C=C/c2ccccc2)c1	6703420	HKSOIOTUWCQZKT-VMPITWQZSA-N	253.301	2.878	0	50	CFAA	
COc1ccc(CC(=O)NCCc2ccc(F)cc2)cc1	7345137	GDNDDPWUVWSZNN-UHFFFAOYSA-N	287.334	2.736	0	50	CFAA	
CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3nccs3)C(=O)[C@@H]21	101751984	ORKRBMWSAFGMBZ-IQIPOGNMSA-N	288.372	2.625	0	50	CFAA	
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccc[nH]1	55271281	CAFMPGRDVGAOOL-UHFFFAOYSA-N	282.299	2.990	0	50	CFAA	
Nc1ccc(Br)cc1C(=O)N1CCCCC1	29044925	HEBCHXWBNUEWKN-UHFFFAOYSA-N	283.169	2.657	0	50	CFAA	
C[C@@H](Oc1nn(C)c2ccccc12)C(=O)Nc1ccccc1	409418109	TTWNSVNKWDERSL-GFCCVEGCSA-N	295.342	2.979	0	50	CFAA	
Cc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1	170580825	OQKYYDRJKIHQSV-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
C[C@]1(C(=O)N[C@@H]2CCCOc3ccccc32)C[C@H]1F	424641220	OLLAMTBTOCEJID-KYOSRNDESA-N	263.312	2.765	0	50	CFAA	
CCCCCCN1CCC(Cn2cc([C@@H](C)O)nn2)CC1	63870820	FSZFDBCEFRQSNT-CQSZACIVSA-N	294.443	2.624	0	50	CFAA	
OC[C@H]1CCCC[C@H]1NCCOC1CCCCCC1	125363439	QHRWAIAEEHRRBY-GDBMZVCRSA-N	269.429	2.867	0	50	CFAA	
CCOc1ccc(CN(C)C[C@]2(C)CCN(C)C2)cc1	65456073	XAFMMHDHPYMDFU-QGZVFWFLSA-N	276.424	2.859	0	50	CFAA	
NCCCNC(=O)OCC1c2ccccc2-c2ccccc21	2570473	LRAMQBKQEYONOM-UHFFFAOYSA-N	296.370	2.874	0	50	CFAA	biogenic,in-vitro
O=C(CCCc1ccc(Cl)cc1)NC[C@H]1CCCNC1	77520287	UBFDZJVYGILEES-AWEZNQCLSA-N	294.826	2.779	0	50	CFAA	
CC(C)(C)OC(=O)C[C@@H](CCC(F)(F)F)C(=O)O	218767607	NZVOZDZZGYJHBP-SSDOTTSWSA-N	270.247	2.762	0	50	CFAA	
CC[C@@H](NC1CCC2(CC1)OCCO2)c1ccncc1	156002877	MNFHWPBHGGISMR-OAHLLOKOSA-N	276.380	2.808	0	50	CFAA	
COc1cccc(Nc2ncc(C(=O)O)s2)c1	156152569	FSUUAALCTYSSEV-UHFFFAOYSA-N	250.279	2.594	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2coc(-c3ccccc3)n2)[C@@H]1CN	237661847	ZFMYGKKTHCHRJR-SWLSCSKDSA-N	299.374	2.541	0	50	CFAA	
CCC(=O)Nc1nc2c(s1)CC1(CCOCC1)CC2	334766428	BAHCCUFCQAHDKN-UHFFFAOYSA-N	280.393	2.777	0	50	CFAA	
O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2	335666467	GDVMHDQOZGVNFM-UHFFFAOYSA-N	259.284	2.611	0	50	CFAA	
CS[C@@H](C)CCN1CCC(c2ccn[nH]2)CC1	216311354	OBSGUDXQSSSMSZ-NSHDSACASA-N	253.415	2.731	0	50	CFAA	
CCCSCCNc1cc(C)nc2ccnn12	72447577	GOVDVOSUMXUYGO-UHFFFAOYSA-N	250.371	2.593	0	50	CFAA	
C[C@@H](O)CN(Cc1cccc(C(=O)O)c1)C1CCCCC1	263495723	SSJDQTMRGIGDMP-CYBMUJFWSA-N	291.391	2.900	0	50	CFAA	
CC(C)C(=O)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1	222974410	LRRJRKFKPMFCDD-PGEKIEPBSA-N	298.386	2.819	0	50	CFAA	
CC(=O)N[C@H](C)c1ccc(-c2c(C)n[nH]c2C)cc1	426632960	YFVLCIWDXIFGOY-SECBINFHSA-N	257.337	2.891	0	50	CFAA	
CN(Cc1ccoc1)C(=O)c1ccccc1-c1nccn1C	426478870	ITGRIEGTOWQEMY-UHFFFAOYSA-N	295.342	2.952	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	239222057	UHGDQZODMMRLAZ-LPWJVIDDSA-N	267.369	2.572	0	50	CFAA	
c1ccc2c(c1)C[C@@H](Nc1nnc(C3CCC3)o1)CO2	95363488	JMWISFSVPPMXTR-GFCCVEGCSA-N	271.320	2.753	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1ccsc1)c1nccn1C	534580324	QSXYZVJJTPZRDS-LLVKDONJSA-N	263.366	2.609	0	50	CFAA	
CC(C)[C@H](NC(=O)c1cccn1C(C)C)c1nccn1C	534667089	MKHIKEDBECQIDA-AWEZNQCLSA-N	288.395	2.930	0	50	CFAA	
O=C(N[C@H]1C[C@H]1c1ccccc1)c1ccnc2ccncc12	352059441	HYEZPBAVOWUWAL-YOEHRIQHSA-N	289.338	2.916	0	50	CFAA	
COc1cnc2ccccc2c1C(=O)N1C[C@H]2CC[C@H]2C1	1875271809	CJZCUWGAOCVNNT-TXEJJXNPSA-N	282.343	2.725	0	50	CFAA	
C[C@@H](NC(=O)NCC1CC1)c1ccc2ccn(C)c2c1	1875303537	CPNKFUPANICWMG-LLVKDONJSA-N	271.364	2.949	0	50	CFAA	
C=CC(=O)N(C)C[C@@H]1CCCc2sc(C)nc21	888098390	BYAAFEBZOAXUDE-JTQLQIEISA-N	250.367	2.516	0	50	CFAA	
C=CS(=O)(=O)CCN1CCc2ccccc2[C@H]1C(C)C	1775994441	MSYYXJCPVOFETB-MRXNPFEDSA-N	293.432	2.800	0	50	CFAA	
COc1cnccc1CNC(=O)c1cc(C)n(C2CC2)c1C	1775988108	JJZRCFOTZSXYTJ-UHFFFAOYSA-N	299.374	2.773	0	50	CFAA	
CC(C)(C)OC(=O)N(CC(=O)O)C1CCCCC1	39021982	IDWHSUSIOBKSKI-UHFFFAOYSA-N	257.330	2.641	0	50	CFAA	in-vitro
CC(C)S(=O)(=O)c1ccccc1Br	85483680	YILCKJNKWXELKU-UHFFFAOYSA-N	263.156	2.631	0	50	CFAA	in-vitro
COc1nnc(NC(=O)c2ccccc2OC(C)C)s1	633908599	TULYEVKVIGYSOR-UHFFFAOYSA-N	293.348	2.586	0	50	CFAA	
COC1CCC(NC/C=C/CNC(=O)OC(C)(C)C)CC1	170616179	SDNCKYQJCKSHRE-AATRIKPKSA-N	298.427	2.615	0	50	CFAA	
COC(=O)CCC(=O)N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1	279970174	NGWNVCKLBDFIRR-TZMCWYRMSA-N	293.338	2.531	0	50	CFAA	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	171933535	WZNBHNFJFGMHFZ-DDHJSBNISA-N	297.354	2.502	0	50	CFAA	
COc1cnccc1[C@H](C)NC(=O)N1C[C@H](C)C[C@@H](C)C1	187516273	FWMHTQLZYXJYNH-UPJWGTAASA-N	291.395	2.839	0	50	CFAA	
CN=[S@@](C)(=O)c1cccc(NC[C@@H]2CCSC2)c1	585118565	UKKASPAURZZXFU-VOJFVSQTSA-N	284.450	2.938	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2scc(C(=O)O)c2C1	95743365	ITKGRAREGLOJCD-UHFFFAOYSA-N	283.349	2.740	0	50	CFAA	in-vitro
c1ccc2c(c1)CCC[C@@H]2CNc1ncnc2[nH]ncc12	301056527	AOXWRPLONDZJHA-GFCCVEGCSA-N	279.347	2.885	0	50	CFAA	
N[C@@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1	192770739	BUROFBSKYVBNLJ-INIZCTEOSA-N	291.354	2.743	0	50	CFAA	
CCOC(=O)c1cnc2cc(Cl)c(F)cc2c1O	395949	VLOYRWBXBBOLJW-UHFFFAOYSA-N	269.659	2.910	0	50	CFAA	in-vitro
O=c1c2c(Cl)cc(Cl)cc2ncn1CC1(O)CCC1	335341566	MDLUWUVXJBHYPI-UHFFFAOYSA-N	299.157	2.618	0	50	CFAA	
COc1nsc(OC)c1[C@H](C)NCC(C)(C)SC	1615586908	GBPUWUAHUFAJQN-QMMMGPOBSA-N	290.454	2.953	0	50	CFAA	
Cc1nc(CN(C)CC[C@@H](O)c2ccccc2)co1	215823214	JRRNKVGIBVLOCA-OAHLLOKOSA-N	260.337	2.539	0	50	CFAA	
Cc1nn2c(CSCc3ccccc3)nnc2s1	1772491181	BSOUAVGAWXTPAZ-UHFFFAOYSA-N	276.390	2.928	0	50	CFAA	
CCc1ocnc1C(=O)N1CCO[C@@H](CCCC(C)C)C1	12575502	SJQBKMSARRFEIQ-ZDUSSCGKSA-N	294.395	2.904	0	50	CFAA	
NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	15423796	IONRLOMCVXWXIJ-UHFFFAOYSA-N	258.287	2.629	0	50	CFAA	
O=C(Cc1ccc(CO)cc1)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857679973	CLTKAXAAWPUACE-BBWFWOEESA-N	287.403	2.664	0	50	CFAA	
CN1Cc2cc(-c3cnc4ccccc4n3)ccc2C1=O	1857721469	QFIRKDXSUFDMRW-UHFFFAOYSA-N	275.311	2.882	0	50	CFAA	
CC(C)(C)OC(=O)N1c2cccc(F)c2C[C@@H]1C(=O)O	536956013	WFVVGNFVPOZAIQ-LLVKDONJSA-N	281.283	2.577	0	50	CFAA	
Cc1ccc2cc(C(=O)N[C@@H](C)CC(C)(C)O)ccc2n1	332728204	QMQQQGCJUYZQFD-LBPRGKRZSA-N	286.375	2.823	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CC[C@H](N)C3)oc12	132676591	TUPYYKZSVNVURU-LBPRGKRZSA-N	272.348	2.531	0	50	CFAA	
CCCC(=O)NC1CCN(Cc2ccccc2)CC1	16580470	GSZKWGTXPJELNS-UHFFFAOYSA-N	260.381	2.567	0	50	CFAA	
c1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1	22027696	PPNKXMOCNHODDI-UHFFFAOYSA-N	292.426	2.972	0	50	CFAA	
COC(C)(C)C[C@H](C)NCc1ccc2nc[nH]c2c1	525195304	DRTRVQAQJYKPNM-NSHDSACASA-N	261.369	2.856	0	50	CFAA	
Fc1cccc(-c2cc(CNC3CCOCC3)on2)c1	534642741	CJIHRLJVPNCYKZ-UHFFFAOYSA-N	276.311	2.749	0	50	CFAA	
OC1(CN2CC[C@H](COCc3ccccc3)C2)CCCC1	336712389	MNCRGNHHKRNITG-KRWDZBQOSA-N	289.419	2.830	0	50	CFAA	
CC(C)(C)C1=CCN(C(=O)Cn2nnc3ccccc32)CC1	1466648240	IFPMDCAENLERQY-UHFFFAOYSA-N	298.390	2.636	0	50	CFAA	
CC[C@@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	40998	GHIYMSVUXQLJSA-AAEUAGOBSA-N	282.796	2.682	0	50	CFAA	
Cc1ccc([C@H](O)c2nc3ccccc3n2C)cc1	233912	OHHQXAUKGJPQPL-HNNXBMFYSA-N	252.317	2.963	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2	363691	ZEICHSADXOMAEL-NSHDSACASA-N	285.299	2.821	0	50	CFAA	
CC[C@H](C)NC(=O)c1cc(-c2ccccc2OC)on1	423720	MLSLNORGULLGED-JTQLQIEISA-N	274.320	2.879	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1	451050	HAKMFSHHCBUXEQ-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
CC[C@@H](C)NC(=O)Cc1ccc(Br)cc1	456735	OGXLNIPBXAAGQI-SECBINFHSA-N	270.170	2.906	0	50	CFAA	
Cc1cc(-c2ccc(C(=O)N(C)C)cc2)nc(C)c1C(=O)O	2356143083	URHHNZYAMYQREH-UHFFFAOYSA-N	298.342	2.765	0	50	CFAA	
Cc1cc(C)nc(SCC(=O)N2CCc3ccccc32)n1	2882085	FYQFTZQAJRHNHI-UHFFFAOYSA-N	299.399	2.775	0	50	CFAA	
CCCOc1ccc(S(=O)(=O)NCc2ccco2)cc1	2999449	YAHDMOFGSTXFDS-UHFFFAOYSA-N	295.360	2.547	0	50	CFAA	
CC(=O)Nc1cccc(-c2cn3ccccc3n2)c1	4009602	ROICFDUVGLCHBN-UHFFFAOYSA-N	251.289	2.960	0	50	CFAA	
C[C@H]1CC=CC[C@@]1(CO)[C@@H](O)[C@H]1CC=CC[C@H]1C	4578684	DYORTRUMFAYXEK-YXMSTPNBSA-N	250.382	2.914	0	50	CFAA	
CCOc1ccc(C(=O)Nc2nncs2)c(OCC)c1	6725737	AJZYTAMVXOCNRO-UHFFFAOYSA-N	293.348	2.588	0	50	CFAA	
COc1ccc([C@@H](C)NC(=O)COc2ccccc2)cc1	6731467	VXMGCNOHQXVSMS-CYBMUJFWSA-N	285.343	2.951	0	50	CFAA	
S=C1N=C(c2ccccc2)NCN1c1ccccc1	8579893	NJKUOPLCEKTTNI-UHFFFAOYSA-N	267.357	2.785	0	50	CFAA	
CSc1nc(C)cc(Nc2cccc(C(=O)O)c2)n1	8614183	ZYUUMJVFITUCBU-UHFFFAOYSA-N	275.333	2.949	0	50	CFAA	
CN(C)C[C@H]1CCN(C(=O)c2ccc3c(c2)CCCC3)C1	113450826	UGLIYHPFGZPSHF-CQSZACIVSA-N	286.419	2.589	0	50	CFAA	
O=C(N[C@@H]1CCCC2(C1)OCCO2)c1ccc(Cl)cc1	241170942	KCZVZNHBPAKYGS-CYBMUJFWSA-N	295.766	2.756	0	50	CFAA	
COc1ccc([C@@H]2CCCN2CCCC(=O)O)cc1	116348050	UGRDOCIIJQRRMV-AWEZNQCLSA-N	263.337	2.697	0	50	CFAA	
Cc1cccc(N(C)C(=O)[C@@H]2CCOc3ccccc32)n1	135239690	ALZASCJGYREWCF-CQSZACIVSA-N	282.343	2.919	0	50	CFAA	
CCc1nn(C)c2c1C(c1cccc(C)c1)=NCCN2	28093232	QZXNSANOILNMQE-UHFFFAOYSA-N	268.364	2.554	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc21)c1cn[nH]c1C(F)(F)F	138253398	RKKFDKVQTQZMPJ-LLVKDONJSA-N	295.264	2.846	0	50	CFAA	
COc1ccccc1[C@@H]1C[C@H]1c1nc(-c2cncn2C)no1	351220779	LNFYZKBGMVNRSS-NWDGAFQWSA-N	296.330	2.750	0	50	CFAA	
C[C@@H](C(=O)N1CCCC1)N1CC[C@@H](c2cccc(F)c2)C1	229300876	FFHLQVHGZCQFMF-DZGCQCFKSA-N	290.382	2.626	0	50	CFAA	
Clc1ccc(OCCOCCN2CCCC2)cc1	23549930	DIYMJPKEOSANBV-UHFFFAOYSA-N	269.772	2.831	0	50	CFAA	
Oc1ccc(Br)cc1I	21987073	UXIULWIJWDJDQD-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	in-vitro
Cc1cc(C)n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O	91126	SLRVNRROEYCAHO-UHFFFAOYSA-N	277.707	2.806	0	50	CFAA	
COCC[C@H](C)NC(=O)Nc1ccc(Cl)cc1	253392710	FTCOHVQIYQWURX-VIFPVBQESA-N	256.733	2.887	0	50	CFAA	
CNc1cc(C(=O)N[C@H](c2cc(C)ccn2)C2CC2)ccn1	65394787	CQCWRMIWCZFULA-INIZCTEOSA-N	296.374	2.708	0	50	CFAA	
Cc1ccc(OC[C@@H](O)[C@@H](C)NC(C)C)c2c1CCC2	2530699	VFIDUCMKNJIJTO-CZUORRHYSA-N	277.408	2.610	0	50	CFAA	biogenic
Cc1noc(C)c1CN1CCC[C@H](C(=O)c2ccccn2)C1	216490686	DMQIRXINCQEWNH-AWEZNQCLSA-N	299.374	2.781	0	50	CFAA	
C[C@@H](Nc1ncnc2sccc12)c1cnn(C)c1	32553422	YSFIDMHENXWJHW-MRVPVSSYSA-N	259.338	2.598	0	50	CFAA	
Cc1cc(C)cc([C@@H](NC(=O)C2CC=CC2)C(=O)O)c1	262941282	GRLCYZAFHYGQJB-CQSZACIVSA-N	273.332	2.512	0	50	CFAA	
Cc1cc(N2CC[C@@H]2C(F)(F)F)nc(-c2ccccn2)n1	606444492	ZFZGPPWONZIUTH-LLVKDONJSA-N	294.280	2.988	0	50	CFAA	
COC(=O)c1ccc2c(c1C(=O)OC)[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@@H]31	216396785	RWBIISHJGDYLBK-BQSGVUBFSA-N	296.322	2.813	0	50	CFAA	
CC(C)N1C[C@@H](c2nc(-c3ccsc3)c[nH]2)CC1=O	39500012	YIVPHEPELJQNNT-NSHDSACASA-N	275.377	2.863	0	50	CFAA	
O=C(COCC(F)(F)F)NCc1ccc(F)c(Cl)c1	158108913	APMMPLKZPXCSQK-UHFFFAOYSA-N	299.651	2.674	0	50	CFAA	
Cc1cc(Cl)c(NC(=O)N2CC[C@@H](C(=O)O)C2)cc1C	263114040	WAGYGKSNFJJSIL-SNVBAGLBSA-N	296.754	2.895	0	50	CFAA	
CCc1ccc(CC(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1	71384866	GNEJJRLRPWASPW-HOTGVXAUSA-N	275.392	2.553	0	50	CFAA	
CCC1(C(=O)Nc2ccc(OCC(=O)O)cc2C)CC1	262842267	ATJHHYCBKQEUKR-UHFFFAOYSA-N	277.320	2.587	0	50	CFAA	
O=C(NCCC12CCCN1CCC2)[C@@H]1C[C@H]1c1ccccc1	219866996	ACDVYAHVXYOPPB-DLBZAZTESA-N	298.430	2.925	0	50	CFAA	
CCc1c(C)sc2ncn([C@H](CO)CC(C)C)c(=O)c12	43082559	CSWNMARFRJCHKB-NSHDSACASA-N	294.420	2.908	0	50	CFAA	
CCn1ccc2cc(C(=O)N(C)Cc3ncc[nH]3)ccc21	71745294	LCNIPNOBNQQUDY-UHFFFAOYSA-N	282.347	2.657	0	50	CFAA	
O=C(O)c1cnc(N2CCC[C@H]2c2cccc(F)c2)cn1	263446944	YYECIJROXUZBBB-ZDUSSCGKSA-N	287.294	2.655	0	50	CFAA	
C[C@H]1C[C@@H]1c1ccc(CN(C(=O)c2cn(C)cn2)C2CC2)o1	178197953	LMEYKLFVILROFB-FZMZJTMJSA-N	299.374	2.941	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)[nH]2)C1	178667215	MTMLJKDURAQIQN-ZDUSSCGKSA-N	298.342	2.619	0	50	CFAA	
Cc1cccc(C)c1OC1CN(c2ccc(C(=O)O)cn2)C1	96163623	BFRZMYJWSHJEMH-UHFFFAOYSA-N	298.342	2.664	0	50	CFAA	
CC1(C)CNc2cc(Br)cc(C(=O)O)c21	95743271	WNBZIRFFANRSJD-UHFFFAOYSA-N	270.126	2.850	0	50	CFAA	
COc1ccnc(CN2CCCCCCCC2=O)c1	95507338	LGOMYEMUKDKQOB-UHFFFAOYSA-N	262.353	2.773	0	50	CFAA	
CCc1ccc(O[C@H](C)C(=O)N[C@@H](C)[C@H]2CCCO2)cc1	239434018	YWWBFOSDPKMADR-WOSRLPQWSA-N	291.391	2.700	0	50	CFAA	
COc1cccc(OC2CN(Cc3nc(C)cs3)C2)c1	244884253	YIKXGMQKMCZLHT-UHFFFAOYSA-N	290.388	2.723	0	50	CFAA	
Cc1cc(S(=O)(=O)N2C[C@H]3CCCC[C@@H]3C2)c(C)o1	183284920	XTCPOZPZTCCQPA-CHWSQXEVSA-N	283.393	2.707	0	50	CFAA	
O=C(NCc1cccnc1)c1ccc2c(c1O)CCCC2	184782965	ZLGVTVCIJNSDEZ-UHFFFAOYSA-N	282.343	2.596	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)CC1CCC(F)(F)CC1	630102462	UPUCPJKONCBJBN-LLVKDONJSA-N	289.322	2.668	0	50	CFAA	
Cc1ccccc1CC1(NC(=O)c2c(C)ncnc2C)CC1	534574561	VPPSHINEPMFQJJ-UHFFFAOYSA-N	295.386	2.907	0	50	CFAA	
Cc1nc([C@H]2CCCNC2)n(-c2cccc(C)c2C)n1	825292208	YAZLQCHQYIBKOA-AWEZNQCLSA-N	270.380	2.660	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(Cc2cc(C(C)(C)C)n[nH]2)C1	670439340	OJNYEOUHOSALLS-ZDUSSCGKSA-N	279.428	2.690	0	50	CFAA	
C[C@H](N[C@@H]1COc2ccc(F)cc21)c1ccnc(O)c1	1875253862	ZMFHADAFCYTIMM-TVQRCGJNSA-N	274.295	2.711	0	50	CFAA	
O=C([C@@H]1CCCc2n[nH]cc21)N1CC[C@@H]2CCC[C@@H]2CC1	1875330333	OEWVVRTUUVYBLW-HZSPNIEDSA-N	287.407	2.868	0	50	CFAA	
COC(C)(C)CNCCCCCC(=O)OC(C)(C)C	952995069	CCGBRRXMGUMKAP-UHFFFAOYSA-N	273.417	2.903	0	50	CFAA	
COc1ccc(F)c(F)c1CNCCCn1ccnc1C	952967673	BNBCTYUQMWVMJN-UHFFFAOYSA-N	295.333	2.658	0	50	CFAA	
COc1cccc(Cc2noc([C@H]3C[C@@H]4C[C@H](N)[C@@H]4C3)n2)c1	1775961020	CXFTYGBVKDEPBJ-OSRDXIQISA-N	299.374	2.510	0	50	CFAA	
Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1cscc1C)C2	165242684	ULZRDZCMAQZXNT-JTQLQIEISA-N	275.377	2.832	0	50	CFAA	
Cc1ccc([C@H](C)CN2C(=O)[C@@H]3CCCCN3C2=O)cc1	170068354	PSYPEWGXJNUCAY-HIFRSBDPSA-N	286.375	2.915	0	50	CFAA	
CCOc1ccc2ccccc2c1CNc1n[nH]c(OC)n1	170607152	LQEBDAWKIGCDLN-UHFFFAOYSA-N	298.346	2.977	0	50	CFAA	
CON(C)C(=O)CCN(Cc1ccoc1)C1CCCCC1	170616858	RIFDWCUVXOVKRI-UHFFFAOYSA-N	294.395	2.824	0	50	CFAA	
O=C(O)[C@H]1CCCCCCN1C(=O)Cc1ccsc1	302389508	UUVRSGLCVCKRJV-GFCCVEGCSA-N	281.377	2.537	0	50	CFAA	
CCOc1ccc(CNC(=O)[C@H]2CCCO[C@H]2C)cc1F	191363555	PKHUCLXXGHNIKM-AAEUAGOBSA-N	295.354	2.656	0	50	CFAA	
CCN(Cc1nnc(C)s1)c1cc(O)ccc1C	585116473	XXTDVBUVXBCUHT-UHFFFAOYSA-N	263.366	2.887	0	50	CFAA	
FC(F)(F)c1ccc(NCCc2cnn[nH]2)nc1Cl	735042255	GMZRSSAPWUUFGO-UHFFFAOYSA-N	291.664	2.527	0	50	CFAA	
Cn1nccc1[C@H]1CCC[C@H](NCc2ccccc2CO)C1	575827074	AKCYAVPSLXNDBR-YOEHRIQHSA-N	299.418	2.728	0	50	CFAA	
OC1(c2nc(Cc3ccccc3F)no2)CCCCC1	783608260	HHCCQTUBZSYQKZ-UHFFFAOYSA-N	276.311	2.951	0	50	CFAA	
Cc1n[nH]c(C)c1CCCN[C@H](C)CN1CCCCCC1	1506429620	VFRZOXLPWKQBAR-CQSZACIVSA-N	292.471	2.813	0	50	CFAA	
O=C(Nc1ncccn1)c1ccc(F)c(Br)c1	231659263	CQHJSWNOJZVDFI-UHFFFAOYSA-N	296.099	2.631	0	50	CFAA	
CN1C(=S)N(c2ccccc2)[C@@](C)(O)CC1(C)C	5295698	PLYDSDMSHQXHFA-AWEZNQCLSA-N	264.394	2.601	0	50	CFAA	
CC(C)Cc1ccc(CN2CCC(=O)N(C)CC2)cc1	12513704	UZSXCDRZQATGQN-UHFFFAOYSA-N	274.408	2.549	0	50	CFAA	
CN1CCCN(Cc2cc(Br)cs2)CC1	19536384	QUQSTBRSZGRGBT-UHFFFAOYSA-N	289.242	2.648	0	50	CFAA	
Cc1occc1CNC[C@@H]1CCCO[C@H]1c1ccnn1C	657327802	YLPZRJYIHJLVMR-GOEBONIOSA-N	289.379	2.579	0	50	CFAA	
Nc1cc(Oc2ccc(Cl)cc2Cl)nc(N)n1	336203	JCKMRGRBJIGNON-UHFFFAOYSA-N	271.107	2.740	0	50	CFAA	
C=CC(=O)NC[C@H]1CCCO[C@H]1c1ccc(C)cc1	390832867	IKLNYFKPDVAADE-ZBFHGGJFSA-N	259.349	2.765	0	50	CFAA	
COc1ccccc1-c1cn(Cc2coc(C3CC3)n2)nn1	900547666	ZPUJZAHPZRJNIC-UHFFFAOYSA-N	296.330	2.867	0	50	CFAA	
CC[C@H](N)Cc1ccc(-c2cccc3c2CNC3=O)cc1	904902900	RQLNPSSOFKMBDO-AWEZNQCLSA-N	280.371	2.877	0	50	CFAA	
Cc1nccc(NC(=O)N2CCC[C@@H]2c2ccc(O)cc2)n1	930835481	AZFFUSCKSCPNBO-CQSZACIVSA-N	298.346	2.860	0	50	CFAA	
Cc1cccc(C)c1OC/C=C/CN1CCOCC1	16622471	YGDNLECWVMXMBP-ONEGZZNKSA-N	261.365	2.571	0	50	CFAA	
COc1cccc(C(=O)NC2CCCCC2)c1OC	364166	KORWGLYLCQSOEX-UHFFFAOYSA-N	263.337	2.766	0	50	CFAA	
c1ccc(OCCN2CCOC3(CCCC3)C2)cc1	158006534	WVDPLMOLQFZKQE-UHFFFAOYSA-N	261.365	2.710	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1scnc1C	172537008	ZFMGIAVXCPLYTC-UHFFFAOYSA-N	267.423	2.891	0	50	CFAA	
COCc1nnc(COc2ccc(F)c(C(C)=O)c2)s1	2325801422	HJUZTQOIORFHLL-UHFFFAOYSA-N	296.323	2.605	0	50	CFAA	
C[C@@H](C(=O)Nc1c[nH]ccc1=O)c1ccc(F)c(Cl)c1	2325850313	URTGASPBPNVYQR-MRVPVSSYSA-N	294.713	2.910	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2ncccc2C)cc1	192170	UGICJNYTXYQURK-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
Cc1ccc2c(c1)c1c(n2CCC(=O)O)C(=O)CCC1	203372	SWIWTDIKKNWYEX-UHFFFAOYSA-N	271.316	2.943	0	50	CFAA	
CC(C)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1	314232	DUHHTHMNBCZIMS-UHFFFAOYSA-N	283.331	2.928	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)C[C@H](C)O1	396836	GCBXVGDTMAULPU-UWVGGRQHSA-N	268.744	2.981	0	50	CFAA	
CNC(=O)CSCc1c(Cl)cccc1Cl	471005	AJLYXIPGZIUIDD-UHFFFAOYSA-N	264.177	2.973	0	50	CFAA	
COc1ccc2oc(=O)c(-c3csc(N)n3)cc2c1	495565	MAFGXXZOWRMNRP-UHFFFAOYSA-N	274.301	2.507	0	50	CFAA	
COCc1nc(-c2ccccc2OCC(C)C)nn1C	2356138710	FUQCAFATMVRDOL-UHFFFAOYSA-N	275.352	2.663	0	50	CFAA	
CC(C)Oc1ccc(Br)cc1C(=O)O	2584128	KFUGUFQWYMSJBN-UHFFFAOYSA-N	259.099	2.935	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)NCc2ccco2)c1	2880880	FAVQRNNWCITGFA-LBPRGKRZSA-N	259.305	2.672	0	50	CFAA	
CCCCNCCOCCOc1cccc(C)c1	2980651	DOUJYFFKRXUXGQ-UHFFFAOYSA-N	251.370	2.780	0	50	CFAA	
CCOC(OCC)[P@](=O)(CN(CC)CC)OCC	3160269	JZRAVJNIFGYBNQ-SFHVURJKSA-N	281.333	2.957	0	50	CFAA	
C[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCO1	4196708	ZNUZYZSVTTYSEW-DVMIWYLISA-N	292.423	2.822	0	50	CFAA	
CCOC(=O)c1nn(-c2ccccc2)c2c1CCCC2	6658352	HSDPYKRWVHJZGY-UHFFFAOYSA-N	270.332	2.928	0	50	CFAA	
COc1ccccc1CC(=O)Nc1nc(C)c(C)s1	6729282	FWJLEOUWUWQPIB-UHFFFAOYSA-N	276.361	2.950	0	50	CFAA	
O=C(O)c1ccc(N2CCC[C@@H]2c2ccccn2)nc1	6732282	WIMVLOFMUHYRQA-CYBMUJFWSA-N	269.304	2.516	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1CCCC[C@H]1C	7668057	BPDZSCAVENZIEL-GFCCVEGCSA-N	283.393	2.567	0	50	CFAA	
COCc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1	102453600	VMWCZGRANXPYSQ-OKILXGFUSA-N	273.332	2.513	0	50	CFAA	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1	59739823	ULXKROFEZBVOMK-CYBMUJFWSA-N	294.439	2.720	0	50	CFAA	
CCCN(C)[C@@H]1CCCN(c2cccc(F)c2)C1=O	115538136	WMVQAGGYLJQQBY-CQSZACIVSA-N	264.344	2.663	0	50	CFAA	
COCCN(C/C=C/c1ccccc1)Cc1cc(C)n[nH]1	55197609	UWQWFZVKGFTYKA-RMKNXTFCSA-N	285.391	2.880	0	50	CFAA	
CNc1nc(-c2c(Cl)cccc2OC)ncc1F	65432092	CZUXAADATRGEEP-UHFFFAOYSA-N	267.691	2.986	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C(C)(C)C(=O)O)CC1	118801638	GEJGNVUIZCNZEK-UHFFFAOYSA-N	271.357	2.744	0	50	CFAA	
C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)NC[C@H]2CCCO2)o1	252458525	OFUOXGCRRNFKAE-KVNSJBJSSA-N	275.348	2.711	0	50	CFAA	
CCCNC(=O)Nc1ccc2c(c1)CN(CC(F)F)C2	253425088	OPXAJEHAQCOGHC-UHFFFAOYSA-N	283.322	2.799	0	50	CFAA	
O=S(=O)(c1ccccc1)n1ccc2ccccc21	142373	VDWLCYCWLIKWBV-UHFFFAOYSA-N	257.314	2.878	0	50	CFAA	biogenic,in-vitro
C[C@@H](NC1CCCC1)c1nc(-c2ccncc2)no1	65435498	PLEOFQXLEMKBGW-SNVBAGLBSA-N	258.325	2.725	0	50	CFAA	
O=C(CCc1ncccn1)N1CCC[C@@H]1c1cccc(F)c1	360026319	VNCLMXYXOMZURF-OAHLLOKOSA-N	299.349	2.912	0	50	CFAA	
Cc1cc(C)n(Cc2ccc(C(=O)n3nc(C)cc3C)o2)n1	376012	WLWFHSDRSRPIRR-UHFFFAOYSA-N	298.346	2.643	0	50	CFAA	
O=C(O)c1ccccc1N1Cc2ccccc2C1=O	1383784	ABKBCHBYNDGPLH-UHFFFAOYSA-N	253.257	2.545	0	50	CFAA	
CN(C)CCCCN(C)C(=O)c1ccc(Cl)cc1	607038166	SFJHXFKSRAKNFT-UHFFFAOYSA-N	268.788	2.754	0	50	CFAA	
Cc1nc(C)c(C)c(N(C)C[C@H]2CCCN(C(C)C)C2)n1	77439853	WMVWHXLZLOBPKI-MRXNPFEDSA-N	290.455	2.958	0	50	CFAA	
C[C@H]1CC[C@@H](c2nc(COc3ccccc3)no2)O1	129128599	QSWXTZBKJPXTIG-JQWIXIFHSA-N	260.293	2.889	0	50	CFAA	
O=C(O)[C@@H]1CCc2ccc(Br)cc2C1	212580982	LURAXAHWVHYZKT-MRVPVSSYSA-N	255.111	2.639	0	50	CFAA	
CCOC(=O)[C@@H]1C[C@@H]1c1ccc(-c2cnc[nH]2)cc1	219884466	SNWOQIWYHRRUOF-CHWSQXEVSA-N	256.305	2.743	0	50	CFAA	
CC(C)n1cc(C(=O)NC[C@H]2CCc3ccccc3O2)cn1	77506219	YOGSNBYULRMDRD-OAHLLOKOSA-N	299.374	2.588	0	50	CFAA	
COC[C@@H]1CCN(C(=O)c2ccccc2C(F)(F)F)C1	222468395	JIUHKFYIWXFAIK-SNVBAGLBSA-N	287.281	2.814	0	50	CFAA	
CCN(Cc1nccc(OC)c1OC)c1cccc(O)c1	225600334	REXQTMWIPQPXHB-UHFFFAOYSA-N	288.347	2.831	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)on1	178910804	NJAQVSJMWXPKJU-XHDPSFHLSA-N	294.301	2.569	0	50	CFAA	
Cc1ccsc1CN(CC(C)C)C(=O)N[C@H](C)C(=O)O	426593816	QSILJYFCQXWUCC-LLVKDONJSA-N	298.408	2.697	0	50	CFAA	
CC(C)CN1CCCn2nc(CNC3CCCC3)cc2C1	82121794	QYLYJBZOTQJCDB-UHFFFAOYSA-N	290.455	2.777	0	50	CFAA	
Fc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1	334161103	TUOJIZDACUQPCV-UHFFFAOYSA-N	291.289	2.992	0	50	CFAA	
CCCCn1ccnc1[C@@H]1CCCN(c2ncccn2)C1	95521014	MFMMMQDZMDBGDG-CQSZACIVSA-N	285.395	2.857	0	50	CFAA	
CCn1nc(C)nc1-c1cc(F)cc2cccnc12	426401641	FRPFAQNNNCLBIQ-UHFFFAOYSA-N	256.284	2.961	0	50	CFAA	
COCc1cc(NC[C@H]2CCOc3ccccc3C2)ncn1	97532824	OVWJSEGMFCAUER-ZDUSSCGKSA-N	299.374	2.676	0	50	CFAA	
CCc1ccc(CN2CC[C@@](O)(C3CC3)[C@H](C)C2)o1	91985945	VNTVSHGPICATME-WBMJQRKESA-N	263.381	2.825	0	50	CFAA	
CC(C)c1cc(CN2CCN[C@H](c3ccccc3)C2)on1	230482172	VMKDLEGOKWNFQD-KRWDZBQOSA-N	285.391	2.945	0	50	CFAA	
CCc1ncc(C(=O)N2CC[C@@H]2c2cccc(OC)c2)cn1	95354378	XTAWQLROEKRRJE-OAHLLOKOSA-N	297.358	2.635	0	50	CFAA	
O=c1[nH]c(C2CCCC2)nc2c1Cc1ccccc1OC2	95516502	MNINPEPDYCHYHX-UHFFFAOYSA-N	282.343	2.911	0	50	CFAA	
O=C(COC[C@H]1CCCCO1)NCc1cccc(Cl)c1	244873583	WSLKHTSKFUCDBW-CQSZACIVSA-N	297.782	2.542	0	50	CFAA	
COc1cccc(C(=O)N2CCC[C@](C)(F)C2)c1	295616061	QNORNFCQORXPSF-AWEZNQCLSA-N	251.301	2.659	0	50	CFAA	
CO[C@H]1[C@H](OC)[C@H](C)O[C@H](Sc2ccccc2)[C@@H]1OC	257358404	UBGBNAOAHBZXDQ-XFZHLKPQSA-N	298.404	2.569	0	50	CFAA	
Cc1cccnc1C[C@@H](C)N(C)Cc1nnc(C2CC2)o1	252499320	RYTIUXYKYDKPNQ-GFCCVEGCSA-N	286.379	2.713	0	50	CFAA	
Cc1ccc(-c2cc(CN[C@@H]3CCCOC3)no2)cc1	534662170	KQOFYBBRTZTIIJ-CQSZACIVSA-N	272.348	2.919	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1cccc2c1ccn2C	618441223	JZOTXVFRFWBOIX-UHFFFAOYSA-N	282.347	2.955	0	50	CFAA	
CC[C@H](C)C(=O)Nc1ccccc1C(=O)NCCSC	824902657	LCRJGJGRWLOLAQ-NSHDSACASA-N	294.420	2.764	0	50	CFAA	
Cc1ccc2oc(N[C@@H]3CCC[C@@H]3C(=O)O)nc2c1	900978245	CUCWNKOTKXOYMC-VHSXEESVSA-N	260.293	2.801	0	50	CFAA	
CC[C@@H](O)Cn1ncnc1-c1cccc2c(C)c(C)[nH]c12	670441523	MTRABZMXWMKFNM-GFCCVEGCSA-N	284.363	2.814	0	50	CFAA	
CCNc1nc(C(=O)N2CCCC2(C)C)cs1	132395522	AQESZLPPCHGPCL-UHFFFAOYSA-N	253.371	2.590	0	50	CFAA	
Cc1ccnc(-c2noc([C@H]3CCc4c[nH]nc4C3)n2)c1C	1875272465	CONVDHIVHKBMSR-NSHDSACASA-N	295.346	2.744	0	50	CFAA	
COc1ccccc1Cn1c(C(=O)O)nc2ccccc21	1875376438	WTTSGMGUZUHSLI-UHFFFAOYSA-N	282.299	2.791	0	50	CFAA	
Cc1cnc(CNC2CCN(Cc3cccs3)CC2)[nH]1	952990355	YFZBABFCFKXWSO-UHFFFAOYSA-N	290.436	2.534	0	50	CFAA	
O=C(Nc1nc(CC2CC2)ns1)c1ocnc1C1CC1	888100728	LIGZFAKUHUHMJY-UHFFFAOYSA-N	290.348	2.608	0	50	CFAA	
CC(C)(C)SCC(=O)Nc1ncc2ccccn12	1775998125	SNZGNFNZMNOQRN-UHFFFAOYSA-N	263.366	2.805	0	50	CFAA	
Cc1nc(N(C)C)sc1CN(C)Cc1ccncc1	170594879	ZIXCQEJKVLPZFI-UHFFFAOYSA-N	276.409	2.545	0	50	CFAA	
O=C(c1ccccc1OC(F)F)N1Cc2cccnc2C1	550119442	CSZQTGFJISYORV-UHFFFAOYSA-N	290.269	2.839	0	50	CFAA	
C[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CC=CCC1	408513869	FLNOPHJROPHABA-CHWSQXEVSA-N	296.411	2.762	0	50	CFAA	
Cc1ccc(Cc2noc(C3(O)CCCCC3)n2)cn1	225479419	BOIVFRGQUFXKDA-UHFFFAOYSA-N	273.336	2.516	0	50	CFAA	
Cc1cc(OCc2ncnn2C)c2nc(C)ccc2c1	190203887	ODCPPTVUNJUPQY-UHFFFAOYSA-N	268.320	2.559	0	50	CFAA	
CC(C)COC(=O)N1CCC(NC2(C)CCC2)CC1	195552157	SHGLBOJDOIHYPP-UHFFFAOYSA-N	268.401	2.776	0	50	CFAA	
Cc1ccc(-c2nnc(NC(=O)[C@H]3CCCO3)s2)cc1	1529179593	DAMJCYCICNIQQB-LLVKDONJSA-N	289.360	2.631	0	50	CFAA	
O=C(c1ccccc1Cn1cccn1)C1CCOCC1	1772812855	QBHAAAKZNUMWQQ-UHFFFAOYSA-N	270.332	2.541	0	50	CFAA	
CN(C)c1cc(-c2ccc(O)c(OC(F)(F)F)c2)ncn1	1772706238	RCMQKTGYTYBEQO-UHFFFAOYSA-N	299.252	2.814	0	50	CFAA	
Cc1c(CN2C[C@@H]3CCCN3C(=O)[C@H]2C)oc2ccccc12	1772701346	KGWRMEAZHRLKIO-KGLIPLIRSA-N	298.386	2.936	0	50	CFAA	
COc1cccc(OC)c1-c1cnnc(NC2CCC2)n1	11662959	QBGFQZSPKYYPEP-UHFFFAOYSA-N	286.335	2.520	0	50	CFAA	
CNC(=O)Cc1ccc(NC(=O)c2ccccc2C)cc1	13716792	SCQLZBQRFHFTNA-UHFFFAOYSA-N	282.343	2.536	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)CCc2cccnc2)c(C)s1	19795065	BMWYRHQFKQSQMU-SNVBAGLBSA-N	289.404	2.965	0	50	CFAA	
COC(=O)c1cc(Br)cc(OC)c1Cl	201655882	IEMDCTKBMXAVHF-UHFFFAOYSA-N	279.517	2.898	0	50	CFAA	
CCOC(=O)c1cnc(NC(=O)OC(C)(C)C)s1	4368849	HFYFUEBSUSRJIV-UHFFFAOYSA-N	272.326	2.667	0	50	CFAA	in-vitro
CN=c1nc(-c2cnc3cc(F)ccc3c2)cc(C)[nH]1	1875243642	QCMWNUUHCHIKGW-UHFFFAOYSA-N	268.295	2.603	0	50	CFAA	
CC(C)(N)C(=O)NCC(c1ccccc1)c1ccccc1	236787527	CQXGZPHPXDTGLO-UHFFFAOYSA-N	282.387	2.672	0	50	CFAA	
C[C@@H]1CCC[C@H](C(=O)Nc2cnn(C[C@H]3CCCO3)c2)C1	363252563	ZDBIHHHBWRKCNN-VNHYZAJKSA-N	291.395	2.827	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)c(Cl)cc1F	156241183	HEOOCKGNQHMBRO-GHMZBOCLSA-N	298.789	2.987	0	50	CFAA	
C[C@H]1CCC[C@@H](N2CCN(Cc3ccncc3)CC2)C1	19496029	GVLRXWWWGGUALN-DOTOQJQBSA-N	273.424	2.778	0	50	CFAA	
O=C(NCC1CCOCC1)c1ccc(F)cc1Cl	20855694	LNLWHJMTIXEOPN-UHFFFAOYSA-N	271.719	2.636	0	50	CFAA	
FC(F)(F)c1cccc(OCCNC[C@H]2CCCO2)c1	4841805	JUVXKBVGHYDEQN-CYBMUJFWSA-N	289.297	2.853	0	50	CFAA	
Cc1ccc(F)c(C(=O)NCCCc2nccs2)c1	264139275	NYTHSMHYCQDYMT-UHFFFAOYSA-N	278.352	2.953	0	50	CFAA	
O=C(N[C@H]1CCC[C@@H](CO)C1)c1cc(F)cc(Cl)c1	298510236	VWVCDICCVUKCQJ-RNCFNFMXSA-N	285.746	2.760	0	50	CFAA	
Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12	34127	IDRHDKGNUNKODU-UHFFFAOYSA-N	291.767	2.881	0	50	CFAA	biogenic,in-vitro
CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1	214703	BMAHKRXMGOCFFI-UHFFFAOYSA-N	262.261	2.956	0	50	CFAA	
CCOC(=O)Cc1c(C)nn(-c2ccccc2)c1C	294882	DVWMFTCCVDLPOQ-UHFFFAOYSA-N	258.321	2.595	0	50	CFAA	
Cc1cccc(OC(=O)Cn2c(=O)sc3ccccc32)c1	405504	AHONDVRKULTGFZ-UHFFFAOYSA-N	299.351	2.977	0	50	CFAA	
COC(=O)c1ccc(COc2ccc(F)cc2)o1	463964	GKLWVUIAIIDIGS-UHFFFAOYSA-N	250.225	2.784	0	50	CFAA	
CC(=O)c1c[nH]c2cccc(I)c12	1436096	AETHSVNOUWYRPY-UHFFFAOYSA-N	285.084	2.975	0	50	CFAA	
CCn1ccc(C(=O)NCCc2ccc(Cl)cc2)n1	6699241	OZPMLVGCBVFQFF-UHFFFAOYSA-N	277.755	2.529	0	50	CFAA	
Cn1nccc1C(=O)N1CCC(Cc2ccccc2)CC1	6730844	FZMXNJRTMZKPSO-UHFFFAOYSA-N	283.375	2.515	0	50	CFAA	
CCCN1CCC(NC(=O)Nc2cccc(F)c2)CC1	6742253	JQQARALDCYEZJM-UHFFFAOYSA-N	279.359	2.822	0	50	CFAA	
C[C@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)O)C1	226445436	UBRAIHYXQBCAKU-MWLCHTKSSA-N	253.729	2.808	0	50	CFAA	
Cc1ccccc1-n1nc(C)c2[nH]c(-c3cncn3C)nc21	23543377	VQMNPOPHZABMCX-UHFFFAOYSA-N	292.346	2.766	0	50	CFAA	
CCSc1nc2nccc(-c3ccsc3)n2n1	65363386	JEWWHAHHSAMPET-UHFFFAOYSA-N	262.363	2.965	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)CC[C@H]2CCCCO2)n(C)n1	65509332	PREPSAXUVIVEAJ-CYBMUJFWSA-N	293.411	2.575	0	50	CFAA	
Cc1ccn(-c2ccc(N3CC[C@H]4CCCC[C@H]43)nn2)n1	230144222	AYOCPZKMVCIEPN-ZIAGYGMSSA-N	283.379	2.740	0	50	CFAA	
COc1cc(F)c(CN2CC[C@]3(CCCNC3)C2)c(F)c1	67850005	KQAXHGTXKVVBSB-INIZCTEOSA-N	296.361	2.549	0	50	CFAA	
CCCC[C@H](CO)N[C@@H](C)CCc1ccc(O)cc1	32500577	BMCLEVFXTDDKFY-DZGCQCFKSA-N	265.397	2.854	0	50	CFAA	
CC(=O)N1CC[C@H](c2ccc(Br)cc2)C1	217214749	FCLZZIJJMSFCOG-NSHDSACASA-N	268.154	2.785	0	50	CFAA	
CN(Cc1cc(C2CC2)on1)Cc1ccccc1C(=O)O	216392934	RFRSJQVMDWVRHZ-UHFFFAOYSA-N	286.331	2.882	0	50	CFAA	
CCC(=O)Nc1ccc(C)c(NC(=O)CCCC(=O)O)c1	37793295	MOVBPCMWOBHFAQ-UHFFFAOYSA-N	292.335	2.537	0	50	CFAA	
Nc1nc2c(s1)[C@@H](c1cc(Cl)ccc1F)CC(=O)N2	32094712	LUMRRSNNRXENJE-SSDOTTSWSA-N	297.742	2.992	0	50	CFAA	
O=C(NCCc1cccs1)c1nn[nH]c1-c1ccccc1	188811781	WGZGBCMFGZUEAL-UHFFFAOYSA-N	298.371	2.506	0	50	CFAA	
Cc1ncc(C(=O)Nc2ccc(CCC(C)C)cn2)[nH]1	456786135	OXVPJRUSSYZHSW-UHFFFAOYSA-N	272.352	2.954	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N(Cc1cn[nH]c1-c1ccccc1)C2	215533662	QWBNLTFOEPENQV-WMLDXEAASA-N	296.418	2.603	0	50	CFAA	
O=c1[nH]n(C2CCCC2)c2c1[C@@H](c1cccnc1)CC(O)=N2	71281472	JWURVCRHDNANFH-GFCCVEGCSA-N	298.346	2.810	0	50	CFAA	
N=C(O)[C@@H]1CCC[C@H](C(=O)N2C[C@@H](C3CC3)[C@H]2C2CC2)C1	334068493	FJSWGESZXNXBEA-CBBWQLFWSA-N	290.407	2.975	0	50	CFAA	
CN(C)c1ccccc1NC(=O)c1ccc(NC=O)cc1	174592287	CFBOKXNJCUVHND-UHFFFAOYSA-N	283.331	2.573	0	50	CFAA	
O=C(CC1CCCCCC1)N1CCOCC12CC2	334199065	MBXLEWVXEXHBCX-UHFFFAOYSA-N	251.370	2.738	0	50	CFAA	
Nc1ncccc1CN1CCc2c(Cl)cccc2C1	216188041	JTACHTLYDDEPMP-UHFFFAOYSA-N	273.767	2.876	0	50	CFAA	
Cc1oc(CNC(=O)c2occc2C(C)C)cc1C(=O)O	263225565	ZZZNZGYYHDIPQW-UHFFFAOYSA-N	291.303	2.933	0	50	CFAA	
O=C(c1nccc2ccccc12)N1C[C@H]2CC[C@H]1C2	132814579	FHZKGQDZZGEUKF-AAEUAGOBSA-N	252.317	2.859	0	50	CFAA	
Cc1sc2ncnc(N3CCN4CCC[C@H]4C3)c2c1C	241693836	QICLGZSCGZMJBN-LBPRGKRZSA-N	288.420	2.593	0	50	CFAA	
Cc1cc(F)cc(NC(=O)c2cnc(C3CC3)nc2N)c1	287832548	CGIYJKKTPYCEMC-UHFFFAOYSA-N	286.310	2.636	0	50	CFAA	
COc1ccc(-c2cn(C(F)F)nc2C)c(OC)n1	426423046	PDPWIUCFSMZWEV-UHFFFAOYSA-N	269.251	2.666	0	50	CFAA	
CCOCCNC(=O)N(Cc1ccc(C)s1)C1CC1	426548466	HUQUFZUTDVHNSY-UHFFFAOYSA-N	282.409	2.767	0	50	CFAA	
CCCC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O	222209120	YWHUDYFVQTUJSY-QWRGUYRKSA-N	271.357	2.887	0	50	CFAA	
CC(C)c1cc(NCCNc2cccnc2)ncn1	95378928	JZOOQAYTBQVFKQ-UHFFFAOYSA-N	257.341	2.519	0	50	CFAA	
CCCn1cc(C(=O)N2CC(C)(C)[C@H]2C(C)C)cn1	293963602	PWZHEORILXBJSJ-CYBMUJFWSA-N	263.385	2.800	0	50	CFAA	
Cc1ccc2cc(NC(=O)NCCN3CCCC3)ccc2n1	95501388	HPWIKCQXSKAVKE-UHFFFAOYSA-N	298.390	2.761	0	50	CFAA	
CC[C@]1(CO)CCCN(Cc2ccc(OC)cc2)C1	91846081	WMHPUFNAXXBSEO-INIZCTEOSA-N	263.381	2.680	0	50	CFAA	
CSCC[C@@H](C(=O)O)n1cc(-c2sccc2C)nn1	95383980	MGOUPQKTSMRJAK-JTQLQIEISA-N	297.405	2.694	0	50	CFAA	
CNc1cc(C(=O)NCc2ccc3[nH]ccc3c2)ccn1	97370503	VWWBJJQYBXTMTF-UHFFFAOYSA-N	280.331	2.535	0	50	CFAA	
O[C@]1(c2ccccc2)CCCN[C@H]1Cc1ccccc1	96027079	DTHAJUWHWQFHKJ-ROUUACIJSA-N	267.372	2.869	0	50	CFAA	
CN(C)c1nc(-c2ccc3[nH]ccc3c2)ncc1F	97213037	PALKMCUXKJVVGZ-UHFFFAOYSA-N	256.284	2.830	0	50	CFAA	
CNC(=O)c1cccc(-c2cccc(SC)c2)n1	97099622	NHNPXGKMYMSZMU-UHFFFAOYSA-N	258.346	2.830	0	50	CFAA	
C=CC(=O)N1CCN(c2ccc(Cl)cc2)CC1(C)C	863971163	HMBBZPVVQKRLDS-UHFFFAOYSA-N	278.783	2.953	0	50	CFAA	
CCCCC[C@@H](C)NC(=O)N(C)Cc1ncc(C)[nH]1	534639345	GHFJUNVBJQWFSD-LLVKDONJSA-N	266.389	2.828	0	50	CFAA	
C[C@@]1(C(=O)O)CCCN(Cc2cccc3cnccc23)C1	534582601	MMDMHFZAOZQKEW-QGZVFWFLSA-N	284.359	2.922	0	50	CFAA	
CCCc1ncncc1-c1n[nH]c(C[C@H](C)CC)n1	823018925	DFEKIVCDHRZLNK-SNVBAGLBSA-N	259.357	2.803	0	50	CFAA	
CN(Cc1cnc2ccccc2n1)C(=O)[C@@H]1CC=CCC1	584887533	AHNQSWIFGQOVHZ-CYBMUJFWSA-N	281.359	2.945	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2cccc3cc(C)oc23)n[nH]1	670474118	IMYNUAJTRRRIQO-SECBINFHSA-N	284.319	2.659	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1c(F)cccc1Cl	269192821	KWNLPRVGIXKUKS-HBNTYKKESA-N	296.773	2.532	0	50	CFAA	
Cc1cc2c(cc1NC(=O)CCCCC[C@@H](C)O)OCO2	888098060	BYKQTNVKRUSZIS-GFCCVEGCSA-N	293.363	2.994	0	50	CFAA	
Cc1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)c1C	1775277773	XEJFMKUGWYEAKJ-UHFFFAOYSA-N	283.379	2.795	0	50	CFAA	
O=C(Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1)C1CC=CC1	630327570	MQWYMPBVIIMNPB-UONOGXRCSA-N	271.316	2.779	0	50	CFAA	
CNC(=O)Cc1nc(C2CCC(F)(F)CC2)cs1	277523228	VGNCUADGGOMOKU-UHFFFAOYSA-N	274.336	2.725	0	50	CFAA	
OC[C@@H]1CCCN(Cc2cnc(-c3ccccc3)nc2)CC1	550125902	BQZDDAVIGBDCIO-OAHLLOKOSA-N	297.402	2.738	0	50	CFAA	
Cc1oncc1CN[C@@H](C)c1nc(C2CCCC2)no1	189526770	PDTVQYGGAVPBNA-VIFPVBQESA-N	276.340	2.874	0	50	CFAA	
Cc1cc(C[C@H](C)N[C@H]2CCCc3occc32)n[nH]1	193029717	SMWCJZMZVYIIAW-HZMBPMFUSA-N	259.353	2.909	0	50	CFAA	
C[Si](C)(C)n1cnc2c(Cl)nc(Cl)nc21	195995007	TZKYABABUIOQLV-UHFFFAOYSA-N	261.188	2.816	0	50	CFAA	
Cc1nncn1CCN1CCC[C@H](c2ccccc2)CC1	1506400265	CJZMKRSXWZKFDX-KRWDZBQOSA-N	284.407	2.856	0	50	CFAA	
Cc1ccc(F)cc1-c1noc([C@@H]2C[C@H](N)[C@H]3C[C@H]32)n1	1615057703	IXOKOZRZIPGVTI-XQHKEYJVSA-N	273.311	2.635	0	50	CFAA	
C[C@@H](CCO)CN[C@H](C)c1nc(Cl)ccc1F	1615587461	MFFJVIGWHMVWEL-DTWKUNHWSA-N	260.740	2.543	0	50	CFAA	
CCc1ncc(CNC(=O)c2ccc3c(c2)[C@H](C)CO3)o1	1615566042	NLYAHFZJEXGUOW-SNVBAGLBSA-N	286.331	2.663	0	50	CFAA	
O=C(O)[C@@]1(n2ccnc2)CC[C@@H](c2ccccc2)C1	1615613953	DNACIVDFBQEBRU-UKRRQHHQSA-N	256.305	2.631	0	50	CFAA	
Cc1occc1C(=O)N1CCN(C2CCCCC2)CC1	16604875	DPPOGXVYUDDWAH-UHFFFAOYSA-N	276.380	2.679	0	50	CFAA	
CCN(CC)CCN(C)Cc1c(F)cccc1F	19608872	WQJXFZWBRLGWPM-UHFFFAOYSA-N	256.340	2.738	0	50	CFAA	
c1ccc(-c2ccc(OCCN3CCNCC3)cc2)cc1	19620960	IJBQQSCZWZGSOU-UHFFFAOYSA-N	282.387	2.638	0	50	CFAA	
C/C=C/C=C/C(=O)N1C(=O)OC[C@H]1c1ccccc1	5494774	FVUHVPGAWJBUKP-UMAIXTMJSA-N	257.289	2.839	0	50	CFAA	
O=C(Nc1ccsc1)c1csc(-c2cnccn2)n1	225400783	BSEAVMKQWRKGSG-UHFFFAOYSA-N	288.357	2.914	0	50	CFAA	
CCCCOc1c(Cl)cc(CNCCO)cc1OC	4868283	ZNJHBIHJUSAZRX-UHFFFAOYSA-N	287.787	2.609	0	50	CFAA	
Cc1nnc(CCC(=O)N[C@@H]2CCCc3ccccc32)o1	635089684	QYQPSZPZNZWUOX-CQSZACIVSA-N	285.347	2.504	0	50	CFAA	
O=C(NCCCCO)[C@@H](c1cccnc1)C1CCCCC1	585121778	ZGMJZLPLTDWEKR-MRXNPFEDSA-N	290.407	2.634	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)N1CCCCCC1	610164	RPEKYFYDZIPOMK-UHFFFAOYSA-N	276.336	2.881	0	50	CFAA	
COc1ccc(-n2nc(C)nc2CC[C@@H]2CCCO2)cc1	2325848407	FLEFUIOJIVGYQU-HNNXBMFYSA-N	287.363	2.696	0	50	CFAA	
O=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1C1CCCCC1	82609	ZJJNIUBIMNOBCI-NWDGAFQWSA-N	267.756	2.837	0	50	CFAA	
Cc1ccc(OCC(=O)NCc2ccco2)c(C)c1	260858	XOVMFQKAVCKULR-UHFFFAOYSA-N	259.305	2.592	0	50	CFAA	
CC(C)Oc1ccc(C(=O)NCc2cccnc2)cc1	371591	LCANFVFONBDZDL-UHFFFAOYSA-N	270.332	2.799	0	50	CFAA	
O=C(CN1C(=O)c2cccc3cccc1c23)N1CCCCC1	470253	OZNVSWHKYAYLCW-UHFFFAOYSA-N	294.354	2.813	0	50	CFAA	
CCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1	612162	AWEQLAWSFSYOQN-UHFFFAOYSA-N	278.377	2.656	0	50	CFAA	
CC(C)(C)NC(=O)C1(c2ccccc2)CCOCC1	858497	ROEHXJPIKMFGPJ-UHFFFAOYSA-N	261.365	2.650	0	50	CFAA	
NC1=N[C@@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1	1432853	NLQVIGRBRSJTIX-CYBMUJFWSA-N	297.749	2.977	0	50	CFAA	
COc1ccccc1OCC(=O)Nc1cccc(F)c1	3383379	VHWXKOMLQJMLRV-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
CCOc1ccccc1NC(=O)c1c(C)noc1C	6303837	NXLNBTXSPALVRO-UHFFFAOYSA-N	260.293	2.942	0	50	CFAA	
CC(=O)c1cnc(NC(=O)c2ccccc2C)s1	118632037	VTNYMVYLUBNFQH-UHFFFAOYSA-N	260.318	2.906	0	50	CFAA	
c1coc(-c2ccccc2CN2CCc3nncn3CC2)c1	20540008	NHSJXQAERCFILU-UHFFFAOYSA-N	294.358	2.596	0	50	CFAA	
CC(C)(C)c1ccc(NC(=O)c2ccnnc2)c(O)c1	252481883	CUQUCGXGBNGURG-UHFFFAOYSA-N	271.320	2.732	0	50	CFAA	
CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)Cc1c[nH]cn1	67817064	JXSBYHNVUMZVAH-GOSISDBHSA-N	297.402	2.779	0	50	CFAA	
O=C(Nc1cccc(CCCO)c1)c1c(O)cccc1F	120730301	KWSPBGZTSDJLJE-UHFFFAOYSA-N	289.306	2.709	0	50	CFAA	
CCOC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F	66351486	SLVXHAKCMVOQSY-WDEREUQCSA-N	289.347	2.535	0	50	CFAA	
Cc1nc2c(s1)[C@H](N[C@H]1CC[C@H](CO)CC1)CCC2	121434829	ZVVIMHCPQZATMS-MBNYWOFBSA-N	280.437	2.970	0	50	CFAA	
COc1ncc(CN(C)Cc2cccc3ncccc23)cn1	65394617	RYFYTDGPLXZTRJ-UHFFFAOYSA-N	294.358	2.665	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@](C)(C(=O)O)c1ccccc1	34122543	WOGUASPHMADVMU-CQSZACIVSA-N	265.309	2.511	0	50	CFAA	biogenic
Cc1cccc(C2(C(=O)N3CC[C@H](N4CCCC4)C3)CC2)c1	363380404	KITHLBJKMIIKMP-KRWDZBQOSA-N	298.430	2.723	0	50	CFAA	
Nc1c(C(=O)O)sc2c(Br)cccc12	212008275	KSJLJHSHHKPYHW-UHFFFAOYSA-N	272.123	2.944	0	50	CFAA	
CC1(C)Oc2cc(Br)ccc2NC1=O	76499721	SZPRSMJCVKHIIX-UHFFFAOYSA-N	256.099	2.559	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)NC[C@@H]1CCCO1	285603989	CBEJGWMJNDYYSR-NSHDSACASA-N	251.326	2.620	0	50	CFAA	
C[C@H](NCCSc1ccccc1)[C@@H]1CCOC1	128560380	ZVXRJTBOIOVCGY-QWHCGFSZSA-N	251.395	2.793	0	50	CFAA	
CC(C)Nc1ncccc1C(=O)Nc1cccc(O)c1	133694512	YMFXFUIWOKRZJL-UHFFFAOYSA-N	271.320	2.860	0	50	CFAA	
O[C@H]1CCN(Cc2cccc3c2OCO3)Cc2ccccc21	375246764	YRHMXMIUEBFZHS-INIZCTEOSA-N	297.354	2.855	0	50	CFAA	
CC(C)(C)C1CC(C(=O)N2CCCC[C@H]2c2nc[nH]n2)C1	333969261	ULVHZVGQTSUDPD-BPCQOVAHSA-N	290.411	2.931	0	50	CFAA	
Clc1ccc2nccn2c1I	78494433	IQJVOEGMYXZVMP-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	in-vitro
C[C@@H](C(=O)N[C@H]1CCCOc2ccccc21)c1ccnn1C	335495218	NJJOEAHRXUGYQQ-OCCSQVGLSA-N	299.374	2.554	0	50	CFAA	
Cc1cc2c(cc1C)N(C(=O)COc1cccnc1)CC2	287113002	VZECTGAGCXACIK-UHFFFAOYSA-N	282.343	2.667	0	50	CFAA	
CC[C@@H]1OCCC[C@@H]1c1nc(-c2nccc(C)n2)no1	289258620	QNYMLNDXAURKQU-QWRGUYRKSA-N	274.324	2.508	0	50	CFAA	
CCc1cc2c(nc(-c3ccccc3)n3nnnc23)s1	41090413	GVCCIAGTKMRSGH-UHFFFAOYSA-N	281.344	2.963	0	50	CFAA	
CCC[C@](C)(O)C(=O)Nc1nc(-c2ccc[nH]2)cs1	180666382	WWFFBLUFSOPZAS-ZDUSSCGKSA-N	279.365	2.628	0	50	CFAA	
CNC(=O)COc1ccccc1-c1ccc(F)cc1C	426739783	OTBHTZUXEQRWAJ-UHFFFAOYSA-N	273.307	2.926	0	50	CFAA	
CCOC(=O)c1[nH]c2cccnc2c1Br	147062363	IJSMPVSMWCDZKW-UHFFFAOYSA-N	269.098	2.502	0	50	CFAA	
O=C1NCCCc2[nH]c(C3C4CC5CC(C4)CC3C5)nc21	95364616	HVJPNUBQCQVFFR-UHFFFAOYSA-N	285.391	2.625	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1ccc(OC)nc1)C2	95512018	CVPTWXOMAFVPDM-CYBMUJFWSA-N	285.343	2.893	0	50	CFAA	
CC1CC(NC(=O)c2ccnc(OCC(F)(F)F)c2)C1	267707409	NJOKBOLIPNVTQQ-UHFFFAOYSA-N	288.269	2.551	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(C(=O)OC)c(O)c2)cc1	97757091	BCNDFAVYMUCFIL-UHFFFAOYSA-N	286.283	2.632	0	50	CFAA	
CN(C(=O)c1ccc(F)cc1F)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	248082330	VTJMDAVFMAIBEK-IACUBPJLSA-N	295.329	2.850	0	50	CFAA	
Cc1nnc(N[C@H](Cc2ccccc2)[C@H]2C[C@H](O)C2)s1	243957162	CGZJWZXVWRVCOG-MGPQQGTHSA-N	289.404	2.641	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CCc3nc(C(C)C)[nH]c3C2)no1	299742814	KPHZIBVPHWWFOJ-SNVBAGLBSA-N	288.351	2.573	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccc(C)cc2)CCN(C)[C@H]1C	255999723	ROOQMFGONPGNRH-BBRMVZONSA-N	261.365	2.868	0	50	CFAA	
O=c1cc(Br)ccn1-c1cccc(F)c1	255190601	YGTRZJCMNMRQSM-UHFFFAOYSA-N	268.085	2.739	0	50	CFAA	
CCc1ccc(CN2CCC[C@H](c3cc[nH]n3)C2)nc1	645077814	HEGWZEBJZVHQMJ-AWEZNQCLSA-N	270.380	2.747	0	50	CFAA	
Clc1cnc(NCCCC[C@H]2CCCO2)nc1	825608355	OUZCCTHBZKTLFP-NSHDSACASA-N	255.749	2.891	0	50	CFAA	
CCCC[C@H](NC(=O)c1ccnnc1)c1cccnc1	822830946	YOXSABZFAUSXSR-AWEZNQCLSA-N	270.336	2.533	0	50	CFAA	
Cc1ccccc1S(=O)(=O)NCCCC[C@@H]1CCCO1	825235303	DMDVIYWXJLJJLC-CQSZACIVSA-N	297.420	2.623	0	50	CFAA	
O=C(O)c1c(-c2nccs2)noc1C1CCC1	675057731	MGXQKDUYLAORHR-UHFFFAOYSA-N	250.279	2.764	0	50	CFAA	
COCc1cc(CNc2ccc(Br)cn2)no1	871002523	QGYBUGBPYDGWOS-UHFFFAOYSA-N	298.140	2.591	0	50	CFAA	
Cc1cc(NC(=O)Nc2cnc3c(c2)CCC3)on1	1875257784	LNYJGMDKEHPGNX-UHFFFAOYSA-N	258.281	2.511	0	50	CFAA	
O=C(c1cn(-c2cccc(Cl)c2)cn1)N1CCCC1	1875261904	QSXNRQMZVMVLCK-UHFFFAOYSA-N	275.739	2.762	0	50	CFAA	
Cc1ccn2ncc(C(=O)NC[C@@H](C)OC(C)(C)C)c2c1	1875329322	QNEHVKGDFMAIOK-GFCCVEGCSA-N	289.379	2.576	0	50	CFAA	
O=C(CN1C[C@H]2CC[C@H]2C1)Nc1cnc2ccccc2c1	1875318122	NDKHRXMBJCEJTC-OKILXGFUSA-N	281.359	2.515	0	50	CFAA	
COc1ccccc1-c1noc(C23CCCN(CCC2)C3)n1	874435427	SGIIOVKWFREKHP-UHFFFAOYSA-N	299.374	2.873	0	50	CFAA	
O[C@@H]1CN(Cc2ccc(C3CCCC3)s2)C[C@H]1F	952966823	FPGIXGISUQNQEI-CHWSQXEVSA-N	269.385	2.920	0	50	CFAA	
O=C(c1ccccc1Oc1ccccc1)N1CC[C@@H](CO)C1	270352320	GPMQEZWXVUHKJO-CQSZACIVSA-N	297.354	2.933	0	50	CFAA	
Cc1ccc(Br)cc1N1CCCC1=O	37368699	NUOYZAJEWWZIMS-UHFFFAOYSA-N	254.127	2.884	0	50	CFAA	in-vitro
O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC2[C@@H]3CCCC[C@@H]23)C1	1775987406	RWLQTDWPZXYKKT-ZJIFWQFVSA-N	298.430	2.704	0	50	CFAA	
C=CC(=O)N[C@@H]1CC(C)(C)[C@@H]1OCc1ccccc1	1776006417	VLQFEFSXOCPPBA-UKRRQHHQSA-N	259.349	2.673	0	50	CFAA	
C=CC(=O)N[C@@H](C)Cc1cn(C)c2ccc(F)cc12	1336701999	MBYIHXAPHNKXQQ-JTQLQIEISA-N	260.312	2.551	0	50	CFAA	
CC[C@]1(CO)CCCN(c2nc3ccccc3[nH]2)C1	275060158	VXDVKHVEJBFOII-HNNXBMFYSA-N	259.353	2.552	0	50	CFAA	
COc1ccc2c(NC(=O)Cc3cccs3)n[nH]c2c1	194815079	HARGGCMLYYJCMB-UHFFFAOYSA-N	287.344	2.814	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1	791369753	LHPMZBBRTBGYTM-LLVKDONJSA-N	264.756	2.611	0	50	CFAA	
Cc1ccccc1CNC(=O)COc1ccccc1F	5089876	PESNQUKXBNQTSG-UHFFFAOYSA-N	273.307	2.829	0	50	CFAA	
COc1ccc(CCCc2nnc(S)o2)c(C)c1	13111195	IOZOAWQAIGAGDY-UHFFFAOYSA-N	264.350	2.851	0	50	CFAA	
COc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@@H]3C2=O)cc1	13858238	RGVZPSBVSIHNDS-GJZGRUSLSA-N	285.343	2.931	0	50	CFAA	
CCCNC(=O)c1ccc(OCC)cc1OCC	14646779	CMSUQDBLDAEIMC-UHFFFAOYSA-N	251.326	2.624	0	50	CFAA	
O=C1C[C@@H](C(=O)Nc2ccccc2)Nc2ccccc21	16904025	CPAQNFMBOBLTBJ-AWEZNQCLSA-N	266.300	2.692	0	50	CFAA	
CN(CCCNC(=O)Nc1ccsc1)CC(F)(F)F	157233729	DTMUTEYKDKWEIA-UHFFFAOYSA-N	295.330	2.754	0	50	CFAA	
Cc1cccc(CN2C(=O)[C@]3(CCNC3)c3ccccc32)c1	1875248401	OOSPIWALVPHTSD-IBGZPJMESA-N	292.382	2.773	0	50	CFAA	
Cn1ccnc1[C@H]1OCC[C@@H]1Nc1nc2ccccc2o1	225433796	RDFJVWQJIDABIX-AAEUAGOBSA-N	284.319	2.503	0	50	CFAA	
O=C(NCc1ccccc1)c1ccc(Br)cn1	15021443	LLHUJJBSCGALBA-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	in-vitro
Cc1cc(C)c(C(=O)O)cc1NC(=O)[C@H]1CCCCO1	262554613	UOHNKJMAWMVLAI-CYBMUJFWSA-N	277.320	2.509	0	50	CFAA	
C[C@H]1CC[C@H](CO)CN1c1ccc(C(F)(F)F)cn1	225590918	ZZHHLZCPGUXOEL-UWVGGRQHSA-N	274.286	2.698	0	50	CFAA	
C1CS[C@@H](CNc2nnc(C3CC3)s2)CS1	154171783	KVCRNRUGCYWGAG-QMMMGPOBSA-N	273.452	2.676	0	50	CFAA	
CC1(C)C[C@H](O)CCN(c2cnc3ccccc3n2)C1	295873339	CTQQTLFTBGWMTC-GFCCVEGCSA-N	271.364	2.617	0	50	CFAA	
COC(=O)CCCCN1C[C@H](C)O[C@@H](c2ccsc2)C1	328597178	FHBUVBMGEZCIKM-GXTWGEPZSA-N	297.420	2.853	0	50	CFAA	
Cc1nc2ccccc2c(=NCC[C@@H]2CCCOC2)[nH]1	534653088	LYVUXLXNBQNLPS-ZDUSSCGKSA-N	271.364	2.589	0	50	CFAA	
O=C(C[C@@H]1CCNC1)Nc1ccc(Nc2ccccc2)cn1	2325795885	CQKSGKLHNQCFHN-ZDUSSCGKSA-N	296.374	2.763	0	50	CFAA	
Cn1nccc1C1CN(C(=O)Nc2ccc3c(c2)CCC3)C1	2325810276	GTPUTLXNFLCWGG-UHFFFAOYSA-N	296.374	2.540	0	50	CFAA	
O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)NCCC12CC(CO1)C2	2325843148	WZUMIRNNKVACHR-JOYVLCIYSA-N	292.423	2.681	0	50	CFAA	
C[C@@H](Oc1ccccc1F)C(=O)Nc1cccnc1	460812	QDVIXKYODOSLGT-SNVBAGLBSA-N	260.268	2.627	0	50	CFAA	
Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1	463192	JZGDJTLKMNQMKP-UHFFFAOYSA-N	282.299	2.542	0	50	CFAA	biogenic
COC(=O)c1ccc(NC(=O)[C@@H](OC)c2ccccc2)cc1	611575	RZEDUCZQLAIPPM-HNNXBMFYSA-N	299.326	2.799	0	50	CFAA	
COc1ccc(-c2ccc(CN(C)C)cc2CO)cc1	2356144764	LDFGVKQEEPLZGW-UHFFFAOYSA-N	271.360	2.916	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c(C)c1	3452163	MUPIXASIBIZJMX-UHFFFAOYSA-N	293.363	2.921	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C	4844921	JVFYITAJOZYJQC-UHFFFAOYSA-N	276.361	2.808	0	50	CFAA	
C[C@H](O)c1nc2cc(-n3ncc4ccccc43)ccc2[nH]1	67856443	QSUWIIYPHVYDPY-JTQLQIEISA-N	278.315	2.955	0	50	CFAA	
CC/C=C(\C)CN1CC[C@@H](CNC(=O)c2cncs2)C1	67675539	GFTRIQPRFWWMPX-VFJIKVCNSA-N	293.436	2.551	0	50	CFAA	
CCCCn1c(=N)n(CC(=O)CC)c2ccccc21	409415851	XJENWNPKQGKFBM-UHFFFAOYSA-N	259.353	2.701	0	50	CFAA	
CCN1CCC[C@@H](CN(C)C2CCSCC2)C1	32593227	NTYIEYPUKUXUHT-ZDUSSCGKSA-N	256.459	2.546	0	50	CFAA	
COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl	57237	LUINDDOUWHRIPW-UHFFFAOYSA-N	266.728	2.509	0	50	CFAA	biogenic,in-vitro
Cc1cc(NC(=O)c2ccc3ncsc3c2)c(=O)n(C)c1	362135864	BMAYFGCVWYUOBX-UHFFFAOYSA-N	299.355	2.556	0	50	CFAA	
C/C(=C\C(=O)Nc1cccc(Cl)c1Cl)C(=O)O	5516744	YRJCXVYLKRQYCY-AATRIKPKSA-N	274.103	2.963	0	50	CFAA	
c1cnc2nc(-c3nn4c(C5CC5)nnc4s3)ccc2c1	71762294	XSADLPZHESLDEF-UHFFFAOYSA-N	294.343	2.673	0	50	CFAA	
CCCCN1CCCN(C2Cc3ccccc3C2)CC1	32590523	RRWSEJAXXZEIDM-UHFFFAOYSA-N	272.436	2.962	0	50	CFAA	
N=C(O)[C@@H]1CN(C(=O)C2[C@@H]3CCC[C@@H]23)C[C@H]1c1ccccc1	333994929	MPPFGHBWCBQXSY-APIJFGDWSA-N	298.386	2.810	0	50	CFAA	
C[C@H](O)c1ccn(Cc2ncc(-c3cccs3)o2)n1	128874224	SOUNWDWOYIBVKO-VIFPVBQESA-N	275.333	2.701	0	50	CFAA	
Cc1cnccc1CN(C)c1ccc2cc[nH]c2n1	72156438	FREYZMDVEABQCD-UHFFFAOYSA-N	252.321	2.903	0	50	CFAA	
C[C@@H]1CCC[C@@H](OC(=O)CN(C)[C@@H]2CCSC2)C1	128959528	LZQVCOLQHITPFC-JHJVBQTASA-N	271.426	2.546	0	50	CFAA	
C[C@H]1COCCN1C(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1	452342723	SEXFNQPYTDNNAI-ZQDZILKHSA-N	265.397	2.840	0	50	CFAA	
C[C@H]1CC[C@@]2(CCN(C(=O)NCCc3cccnc3)C2)C1	336593151	UCGBUBBOYQLNIK-WMLDXEAASA-N	287.407	2.846	0	50	CFAA	
CSc1ccccc1C[C@H]1CCCS(=O)(=O)C1	82127193	FZPQYKQXFIMFTN-LLVKDONJSA-N	270.419	2.776	0	50	CFAA	
CCS(=O)(=O)c1ccccc1NC(=O)OC(C)(C)C	83502001	CBFZCPYVJBQIML-UHFFFAOYSA-N	285.365	2.827	0	50	CFAA	
CCCCOc1cccc(-c2cnn(CCO)c2)c1	426615087	HTZGWPLJMCLNTE-UHFFFAOYSA-N	260.337	2.721	0	50	CFAA	
Cc1nnc2ncc(-c3cccc(-c4ccnn4C)c3)cn12	426407693	SNWLMGFIYSLDQM-UHFFFAOYSA-N	290.330	2.500	0	50	CFAA	
Cc1nc(C)c(CNC(=O)CC[C@@H]2CCCCN2C)s1	95362386	BNJFJOOFCCGLES-ZDUSSCGKSA-N	295.452	2.641	0	50	CFAA	
CC1(C)CNC(=O)c2nc(-c3ccc(F)cc3F)[nH]c2C1	95387026	NXZHRKVDNNUVNJ-UHFFFAOYSA-N	291.301	2.667	0	50	CFAA	
O=C(CCC(F)(F)F)N1CCC[C@](CO)(CC2CC2)C1	91931000	MPHFRTLWCLVGLC-ZDUSSCGKSA-N	293.329	2.730	0	50	CFAA	
COc1cnccc1-c1ccc(-n2cccn2)cc1	1241392056	NNVBQQROJWSROG-UHFFFAOYSA-N	251.289	2.943	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@H]1C(=O)O	239309524	HQGWLWWXSRABAP-FVXHWKGMSA-N	297.354	2.702	0	50	CFAA	
CC(C)C[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C	238166606	RIFZFLUCEFLNCJ-ZDUSSCGKSA-N	259.346	2.791	0	50	CFAA	
C[C@]1(c2ccccc2)CCCN(c2ccnc(N)n2)C1	95518395	KNFYSUJDUTVKEH-INIZCTEOSA-N	268.364	2.617	0	50	CFAA	
Cc1occc1C(=O)N1CCC(Oc2ccncc2)CC1	244626505	FMZPQJIXIGKWLA-UHFFFAOYSA-N	286.331	2.667	0	50	CFAA	
C[C@@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@H]%11[C@H]9[C@H]([C@H]85)[C@H]4[C@H]%111)[C@H]2[C@H]([C@@H]63)[C@H]7%10	257358031	RHPOXLAHLPUPFZ-BJUABIOASA-N	274.407	2.850	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2cnccn2)CC1	252585695	KJACRZKMGDGGAS-HAQNSBGRSA-N	292.383	2.724	0	50	CFAA	
NC(=O)c1cc(OC(F)F)cc(Cl)c1Cl	263625194	XPNIGCYLAXMIGT-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
COc1ccc(-c2n[nH]cc2CN[C@H]2CCSC2)cc1	271945481	PXIJODQOEHELFL-ZDUSSCGKSA-N	289.404	2.680	0	50	CFAA	
NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1	299782250	USWIODFDKXELSG-QGZVFWFLSA-N	268.360	2.581	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2c(Cl)cnn2CC)C1	299758097	BOTMLTDRZXYKJB-LLVKDONJSA-N	299.802	2.588	0	50	CFAA	
CCOc1ccc([C@H](CC)NC(=O)c2ccnnc2)cc1	823374713	CRBUKVJAFKCDRW-HNNXBMFYSA-N	285.347	2.756	0	50	CFAA	
COCC[C@@H]1CN(C2CCCCCCC2)CCO1	824384105	GHOPTNMULHRCRR-OAHLLOKOSA-N	255.402	2.837	0	50	CFAA	
Cc1cc2cccc(C(=O)N(C)C[C@@H]3CCCO3)c2o1	584900870	PCQAAVNZDHOCPY-ZDUSSCGKSA-N	273.332	2.992	0	50	CFAA	
Cc1cccc2nc(CN(C)CCCn3cccn3)[nH]c12	670465126	ZHVDUKITNJGKQQ-UHFFFAOYSA-N	283.379	2.590	0	50	CFAA	
O=C(O)[C@@H]1CC12CCN(C(=O)OCc1ccccc1)CC2	65337395	FQFCMBUJUFOXNL-ZDUSSCGKSA-N	289.331	2.510	0	50	CFAA	in-vitro
C[C@H]1C[C@@H](CO)CN(c2cc(C3CCCCC3)ncn2)C1	1875287036	SHHKVFSDIJARAL-UONOGXRCSA-N	289.423	2.979	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)s1	1875280010	PHDLOFJOLACOTC-UHFFFAOYSA-N	284.362	2.723	0	50	CFAA	
CC(C)(C)OC(=O)NC1(C(=O)O)CC(C2CCC2)C1	1772718125	PWUIFKJCAJJQOW-UHFFFAOYSA-N	269.341	2.545	0	50	CFAA	
CSc1ccccc1C(=O)N(C)[C@H]1CCCC[C@H]1O	16651554	PVUKYQGCYJJDLM-QWHCGFSZSA-N	279.405	2.784	0	50	CFAA	
O=C(OCc1ccccc1)N1CCCC12CCNCC2	76914453	UVSIDMYREVHKMO-UHFFFAOYSA-N	274.364	2.541	0	50	CFAA	in-vitro
O[C@@H]1CCN(c2ncnc3ccccc23)[C@@H]2CCCC[C@@H]12	631535654	VSIORNYMUARJII-FVQBIDKESA-N	283.375	2.760	0	50	CFAA	
Cc1cccc(C(=O)N[C@H]2COc3ccc(F)cc32)c1O	170596813	XSZIHAOEBUTILT-ZDUSSCGKSA-N	287.290	2.703	0	50	CFAA	
C[C@H](C(=O)NC(C)(C)C)N(C)c1nc2ccccc2o1	170600756	SWCFWUPWLBTCJJ-SNVBAGLBSA-N	275.352	2.567	0	50	CFAA	
O=C(O)/C=C/c1cccc(OC(F)(F)F)c1F	85477346	DECZRPAXCLEWDV-SNAWJCMRSA-N	250.147	2.822	0	50	CFAA	in-vitro
CCc1nc2c(s1)[C@H](N[C@@H]1CCCC[C@H]1O)CCC2	186790209	AOHLEATVMUNFOS-NQBHXWOUSA-N	280.437	2.976	0	50	CFAA	
Cc1nscc1C(=O)Oc1ccc2c(c1)NC(=O)CC2	186745564	HPESMULRGCRRSH-UHFFFAOYSA-N	288.328	2.555	0	50	CFAA	
CC[C@@H](NC(=O)C1(Nc2ccccc2)CC1)[C@@H](O)C(C)C	585131197	OEHSUUXLAJMBSL-CABCVRRESA-N	290.407	2.543	0	50	CFAA	
C[C@H](NCc1noc(C2CC2)n1)[C@@H]1Oc2ccccc2[C@H]1C	680426921	LEXPCSDVJSILLF-OHUAYANFSA-N	299.374	2.990	0	50	CFAA	
COC[C@@H](NC(=O)c1cscn1)c1ccc(Cl)cc1	193515404	JRAIVZPROORCTP-LLVKDONJSA-N	296.779	2.914	0	50	CFAA	
O=C(O)CN[C@H](Cc1ccccc1)C1CCCCC1	1506404412	UCNLQQSKQAMTRC-OAHLLOKOSA-N	261.365	2.852	0	50	CFAA	
C[C@H]1CCN(C(=O)/C=C/c2cc(CO)cs2)C1(C)C	1506415990	FUPGGEVPWRXZLD-ZWNMCFTASA-N	279.405	2.901	0	50	CFAA	
O=C(O)CCOc1cccc(C=Cc2ccncn2)c1	1857528184	NMKWKBQADPAEQO-UHFFFAOYSA-N	270.288	2.501	0	50	CFAA	
COC(=O)C1CCN(C(=O)/C(C)=C\c2ccccc2)CC1	463630	HONFRBJMTDIVIW-SEYXRHQNSA-N	287.359	2.502	0	50	CFAA	
O=C(O)c1ccccc1OCCOc1ccccc1	3243453	XTODKUCZLUADDH-UHFFFAOYSA-N	258.273	2.843	0	50	CFAA	in-vitro
CC(C)N1CCC[C@@H](c2nc(-c3ccncc3)no2)C1	1616038086	SRVAKTRDFZQYAM-CYBMUJFWSA-N	272.352	2.719	0	50	CFAA	
CCCc1nnc(NC(=O)N[C@@H]2CC=CCC2)s1	265535746	LZAZCUNRPVWUCS-SECBINFHSA-N	266.370	2.721	0	50	CFAA	
C[C@]12C[C@@H]1CN(C(=O)c1ccc(-c3cnco3)cc1)C2	1772807695	RXECPCZUUWOZMC-CZUORRHYSA-N	268.316	2.824	0	50	CFAA	
CN(CC[C@H]1COCCO1)Cc1cc2cc(F)ccc2[nH]1	1775980296	XSJCALUJSFMVFC-HNNXBMFYSA-N	292.354	2.544	0	50	CFAA	
CC(C)COc1ccc(C(=O)NC2CCN(C)CC2)cc1	12382361	XIAYPWUZLKGIQV-UHFFFAOYSA-N	290.407	2.545	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)N1CCc2ccccc21	13632499	SGZFGLITFGINFK-UHFFFAOYSA-N	291.347	2.718	0	50	CFAA	
Cc1ccc(CC(=O)NCCCOC(C)C)cc1C	13682666	NSRIMVIEHHJAOC-UHFFFAOYSA-N	263.381	2.777	0	50	CFAA	
CCc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	14258509	NESWZNNIXTXDPB-UHFFFAOYSA-N	281.315	2.671	0	50	CFAA	
Cc1cnnn1-c1ccc(NC(=O)c2ccccc2)cc1	16606750	CLSNFEJAANKOIJ-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
CC(C)[C@H]1CN(CCn2ccnc2)C[C@@H](c2ccccc2)O1	1875248755	LZMUXELOWQKZAU-MSOLQXFVSA-N	299.418	2.981	0	50	CFAA	
Cc1csc(NC(=O)c2cccnc2Cl)n1	346987	DWSGJZSCEFZXTN-UHFFFAOYSA-N	253.714	2.752	0	50	CFAA	biogenic
CO[C@@H](C(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1	237298595	RQKPRXOCIFWQQL-MRXNPFEDSA-N	299.326	2.640	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCC[C@H]1C(=O)O	238856621	WPCKPUAXLIGPHK-KWCYVHTRSA-N	287.359	2.855	0	50	CFAA	in-vitro
COc1ccc(S(=O)(=O)C[C@@H]2C[C@H](C)O[C@H](C)C2)cc1	901549213	PWQWDOQGVMQMAH-ITGUQSILSA-N	298.404	2.673	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccc(F)c1	6697765	QCZABUMUSYOOIU-ZWNOBZJWSA-N	271.357	2.683	0	50	CFAA	
CC(C)(C)Cc1ccccc1C(=O)Nc1c[nH]c(C(N)=O)c1	934508787	RTVBXSACRVZHSL-UHFFFAOYSA-N	299.374	2.955	0	50	CFAA	
Cc1cc(NC(=O)CN2CCC[C@@H]3CCCC[C@H]32)no1	230228838	GCZRYGRNJSGZAR-QWHCGFSZSA-N	277.368	2.576	0	50	CFAA	
CCO[C@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1	71772255	SDCUQXPVQKVHDQ-HNNXBMFYSA-N	279.355	2.899	0	50	CFAA	
CC1(C)CC(NC(=O)c2ccccc2)CC(C)(C)N1O	269040	CLVYZUDDADZKSG-UHFFFAOYSA-N	276.380	2.827	0	50	CFAA	
CCN(CC)C[C@H](O)Cn1c(C)c(C)c2ccccc21	96630	CAEWJISHNSVROI-HNNXBMFYSA-N	274.408	2.961	0	50	CFAA	
CCc1ccccc1OCC(=O)Nc1ccc(C(=O)O)cc1	131312	VMTWWQDUVUDFIP-UHFFFAOYSA-N	299.326	2.965	0	50	CFAA	
O=S(=O)(Nc1cccc(F)c1)c1cccs1	249349	WGCNQUUTNFIYJZ-UHFFFAOYSA-N	257.311	2.688	0	50	CFAA	
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C	429523	NCKJEVKMSGMNOF-UHFFFAOYSA-N	270.332	2.764	0	50	CFAA	
COc1ccc(-c2nc(-c3cccnc3)no2)c(OC)c1	467176	QRKKCEOOBBKYGP-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
C[C@H]1CN(C2CC2)CCN1CCCOc1ccc(F)cc1	2356168883	GIYBDVNIDPGFPL-AWEZNQCLSA-N	292.398	2.763	0	50	CFAA	
COc1ccc(NC(=O)CCn2nc(C)cc2C)cc1	4034493	DKGCCSKGZYDZKW-UHFFFAOYSA-N	273.336	2.537	0	50	CFAA	
CSc1nc2sc3c(c2c2nnc(S)n12)CCC3	6731525	XPQPKWNMEUCMCV-UHFFFAOYSA-N	294.430	2.838	0	50	CFAA	
C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CCCO1	6740972	VBXICPNKSKXZMQ-BXKDBHETSA-N	253.729	2.637	0	50	CFAA	
CC[C@@H](C)N(Cc1ccncc1)Cc1cc(C)nn1C	55090528	GZKCXGXYCQDERK-CQSZACIVSA-N	272.396	2.924	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@H]1CCc2ccccc21	248116707	IWAAEBDXSPBRLY-RCCFBDPRSA-N	298.430	2.802	0	50	CFAA	
CC(=O)c1[nH]c(C)c(C(=O)N(C)Cc2ncccc2C)c1C	67843546	RHVQGJVZZCGQSA-UHFFFAOYSA-N	299.374	2.810	0	50	CFAA	
CN1CC[C@@H](CN[C@H]2CCCSC2)[C@@H]1c1cccnc1	328633207	LWVGCFSUIGGLBV-JYJNAYRXSA-N	291.464	2.560	0	50	CFAA	
CSc1nnc(NC(=O)C2CCCCC2)s1	38140746	YVVLNMONUVDKBW-UHFFFAOYSA-N	257.384	2.779	0	50	CFAA	
CC1(C)CCCN(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)C1	253113611	DYONYDKNLCVQFY-JOCQHMNTSA-N	296.411	2.709	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)c1ccccc1C(=O)O	4844625	SFHIITCRRYZOGL-UHFFFAOYSA-N	283.283	2.574	0	50	CFAA	
CN(C)C(=O)c1cccc(-c2ccc(-c3ccn[nH]3)cc2)n1	215062355	ZBKYHOJDXUGMQX-UHFFFAOYSA-N	292.342	2.841	0	50	CFAA	
COc1c(C)ncnc1N1CCC(CC(F)(F)F)CC1	606444875	XNCRZPZHZAWCNG-UHFFFAOYSA-N	289.301	2.962	0	50	CFAA	
COc1ccc(NC(=O)c2cc(F)cc(F)c2)c(C)n1	154626728	SFRIEQZYUXODNS-UHFFFAOYSA-N	278.258	2.929	0	50	CFAA	
CC(C)=CCC[C@@H](C)CCOC(=O)[C@@H]1CCC(=O)N1	34064942	IPCMWVOBEOLDAO-OLZOCXBDSA-N	267.369	2.581	0	50	CFAA	
O=C(O)c1ccc(OCCOCc2ccccc2)cc1	35731610	VYMRVIOOZGNXPL-UHFFFAOYSA-N	272.300	2.980	0	50	CFAA	
CC(=O)c1ccc(NC(=O)C(=O)Nc2ccccc2)cc1C	156200662	ARYHWXGANUNCKR-UHFFFAOYSA-N	296.326	2.775	0	50	CFAA	
CCN1C[C@H](COc2ccc(Cl)c(C)c2)OC1=O	71772284	CBGCZNPNJJVIQS-LLVKDONJSA-N	269.728	2.868	0	50	CFAA	
CCOc1ccc([C@@H]2C[C@H]2NC(=O)Cc2cccnc2)cc1	241446996	NQIMOYLUJXXOOZ-DLBZAZTESA-N	296.370	2.695	0	50	CFAA	
CC[C@H](C(=O)N[C@H](C)[C@H](C)C(=O)O)c1ccc(F)cc1	263499619	YRFZHFFDGJFXJN-CWSCBRNRSA-N	281.327	2.545	0	50	CFAA	
CCN(CCN1CCCCCC1)C(=O)c1ccn(C)c1C	426705915	VZNSVMCNYUYEEN-UHFFFAOYSA-N	291.439	2.672	0	50	CFAA	
CC(C)CNc1nc(C(=O)NCc2ccccn2)cs1	40285027	NYCFXRHQYHDARX-UHFFFAOYSA-N	290.392	2.536	0	50	CFAA	
COC[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C	149417631	KISRNYWVLNXBFM-LBPRGKRZSA-N	263.337	2.999	0	50	CFAA	
CSc1n[nH]c(-c2cccc([C@H](C)N(C)C)c2)n1	96152736	WDYZKHLLYIVFQZ-VIFPVBQESA-N	262.382	2.816	0	50	CFAA	
COc1ccc2c(c1)cc(-c1nc([C@H]3CCOC3)no1)n2C	96135656	VPMDAQMJVBUOQC-JTQLQIEISA-N	299.330	2.741	0	50	CFAA	
Cc1ccc2nc(CCNC(=O)[C@@H]3CC34CC4)[nH]c2c1C	426538005	AFVJPVVDEIVOGP-LBPRGKRZSA-N	283.375	2.639	0	50	CFAA	
CCOc1ccc(CNC[C@H]2CCCN2CC)cc1	95098702	FGZGKHUZFAYJGU-OAHLLOKOSA-N	262.397	2.659	0	50	CFAA	
Cc1nncn1CCN1C[C@H](c2ccccc2)C(C)(C)C1	426493917	DDYJCWQNWCDFJU-MRXNPFEDSA-N	284.407	2.712	0	50	CFAA	
CCC1(NC(=O)[C@H](c2cccc(C)c2)N(C)C)CC1	95384887	WTPJEFCVKGSEQO-AWEZNQCLSA-N	260.381	2.657	0	50	CFAA	
C[C@H](NCc1cnns1)c1nc(C2CCCCC2)no1	295852998	XSWJVMJNFAGHLJ-VIFPVBQESA-N	293.396	2.820	0	50	CFAA	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccn1	95090942	GZNYHXCCUGWXJO-CYBMUJFWSA-N	291.395	2.523	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)NC2(C(=O)O)CCC2)cc1	345746150	JOCFHNJZPXPOQE-LLVKDONJSA-N	293.388	2.599	0	50	CFAA	
CCn1nccc1CCN1CCS[C@H]2CCCC[C@@H]21	253419806	CXAOHTOHMZDYMS-GJZGRUSLSA-N	279.453	2.806	0	50	CFAA	
Cc1cc2cccc(C(=O)NCc3noc(C4CC4)n3)c2o1	534656888	IJWZNBDATJIERT-UHFFFAOYSA-N	297.314	2.932	0	50	CFAA	
C[C@@H](C(=O)O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(F)c1	1875286045	CSNDCMIQYXOFFH-PRHODGIISA-N	299.729	2.804	0	50	CFAA	
CO[C@@](C)(c1ccc(NC(N)=O)cc1)C(F)(F)F	1875306333	AKRWMUOTBOLABG-JTQLQIEISA-N	262.231	2.601	0	50	CFAA	
COc1cccc(Oc2nc3ccncc3n2C)c1	1875327475	YVOZTAHAMDTKOI-UHFFFAOYSA-N	255.277	2.769	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)C(=O)N1CCCCCCC1	952871764	AJIJDHOXEAVELJ-OAHLLOKOSA-N	291.391	2.527	0	50	CFAA	
COc1cc(NC(=O)c2cncc(Cl)c2)ccc1O	952864343	YLQWMXNHOAHCCL-UHFFFAOYSA-N	278.695	2.702	0	50	CFAA	
Cc1nscc1C(=O)NC[C@@H]1CCCC(C)(C)O1	890128578	QAHBJPNWYOMHOL-JTQLQIEISA-N	268.382	2.529	0	50	CFAA	
COCn1nccc1CNc1ccc([C@H]2CCOC2)cc1	1775998314	WQDPWTZZYIORSK-AWEZNQCLSA-N	287.363	2.603	0	50	CFAA	
C=CC(=O)NCCSc1c(C)[nH]c2ccccc12	1776003217	FZVNOXANSPQWME-UHFFFAOYSA-N	260.362	2.871	0	50	CFAA	
O=C(Nc1ccccc1)N1CC(O)(c2ccc(F)cc2)C1	170085181	CWCWBWLGGAQVLW-UHFFFAOYSA-N	286.306	2.561	0	50	CFAA	
CSc1cc(C(=O)N(C)[C@H](CO)c2ccccc2)co1	633270073	WEKNDTPJOCLERB-CYBMUJFWSA-N	291.372	2.807	0	50	CFAA	
COc1cccc(C(=O)NCC2(c3ccccc3)CCC2)n1	752397173	OTQZMCQRFADNET-UHFFFAOYSA-N	296.370	2.942	0	50	CFAA	
CC(C)Oc1ccc(NC(=O)c2ccsc2)nn1	191312449	VGKJTSDHOWXXBA-UHFFFAOYSA-N	263.322	2.578	0	50	CFAA	
Cn1nccc1C1CCN(CCOc2ccccc2)CC1	195503499	AXHSCUOKNZIZQH-UHFFFAOYSA-N	285.391	2.679	0	50	CFAA	
COC(C)(C)c1noc(-c2ccc3c(c2)CCOC3)n1	656750845	BSTSHEKTDOMEBG-UHFFFAOYSA-N	274.320	2.691	0	50	CFAA	
c1ccc(CN2CCC[C@H](CNc3ccncn3)C2)cc1	91680111	SJEXHLOBZMBODV-MRXNPFEDSA-N	282.391	2.801	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CCC[C@@H]2C[C@H]21	796591972	YEYXDAKBRLRUDX-PSASIEDQSA-N	251.717	2.751	0	50	CFAA	
CCCO[C@@H]1CCCN(C(=O)c2cccn2C2CC2)C1	1506403137	WHMLHUWQBDPYLW-CQSZACIVSA-N	276.380	2.854	0	50	CFAA	
Cc1cc(N2CCC[C@@H](c3cc(O)ncn3)C2)cc(C)n1	1506399754	QIBGNQPKGHPYRI-CYBMUJFWSA-N	284.363	2.578	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1ccoc1)C2	1704330063	VQHVTCNIONPOQH-UKRRQHHQSA-N	263.337	2.701	0	50	CFAA	
Cc1cc(=O)cc(O)n1CCn1ccc2ccccc21	1547208826	DHJQPDSQRGTWQV-UHFFFAOYSA-N	268.316	2.517	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CNc3ccccc32)C1	211201742	JKQANUVMMUBHNF-MRXNPFEDSA-N	274.364	2.991	0	50	CFAA	
O=C(O)[C@H]1CC[C@@H](C(=O)N2CCc3c(Cl)cccc32)C1	1615205029	RCHVJBYVTMHYBC-ZJUUUORDSA-N	293.750	2.730	0	50	CFAA	
c1ccc2cc(OCCCN3CCOCC3)ccc2c1	19607361	QHPRQVUQAVCQSK-UHFFFAOYSA-N	271.360	2.941	0	50	CFAA	
N[C@H]1CC[C@@H](n2ccnc2-c2ccc3c(c2)CCO3)CC1	1857680597	LOBFAXDRXDGICS-GASCZTMLSA-N	283.375	2.927	0	50	CFAA	
Cc1ccc(O)c(CNC[C@H]2CCO[C@@H]2C(C)(C)C)n1	328626382	LQTBRDPKVDHXNM-DOMZBBRYSA-N	278.396	2.636	0	50	CFAA	
CCOc1ccccc1NC(=O)COc1ccc(C=O)cc1	2861962	BNRKIUJJVXAINT-UHFFFAOYSA-N	299.326	2.915	0	50	CFAA	
S=C(NC1CCCC1)N1CCN(c2ccccc2)CC1	467976	CVPYPBGDWRFLJU-UHFFFAOYSA-N	289.448	2.626	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)o1	147487029	PBQZDEGOGRMVSN-UHFFFAOYSA-N	294.694	2.895	0	50	CFAA	
CS[C@@H](C)C(=O)NCCCOC1CCCCC1	43006963	HITZXCWNEUWNKF-NSHDSACASA-N	259.415	2.594	0	50	CFAA	
CC1(C)CC[C@H](N2CCN(c3ccccn3)CC2)C1	347350301	MZLDOHIWRIEJKY-AWEZNQCLSA-N	259.397	2.782	0	50	CFAA	
COCCNCc1ccc(-c2ccc(O)cc2)cc1	67696561	XJFIGEXMUDXUIA-UHFFFAOYSA-N	257.333	2.795	0	50	CFAA	
Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1	620316776	HTDJNPWTFUHTCM-UHFFFAOYSA-N	289.347	2.727	0	50	CFAA	
Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12	166290	IFFOIJKCNRPPBG-UHFFFAOYSA-N	279.343	2.723	0	50	CFAA	
O=C1CC[C@H](C(=O)N[C@@H]2CCCC3(CCCCC3)C2)O1	2325786626	JBYOPFLDYDGOIO-CHWSQXEVSA-N	279.380	2.701	0	50	CFAA	
Cc1nnnn1-c1ccc(-c2cccc3[nH]ncc23)cc1	2325861445	PYXWIRWZKMTEEM-UHFFFAOYSA-N	276.303	2.514	0	50	CFAA	
Cc1cc(OCC(=O)NCc2ccco2)ccc1Cl	63725	OOSASIHFSXPJEE-UHFFFAOYSA-N	279.723	2.937	0	50	CFAA	
CSc1nc(NN)c2c3c(oc2n1)CSC(C)(C)C3	330278	JXCCPUHXOVFFJI-UHFFFAOYSA-N	296.421	2.798	0	50	CFAA	
COc1ccc(NC(=O)c2ccoc2C)c(OC)c1	474361	TVHCSLVRTFBAAA-UHFFFAOYSA-N	261.277	2.858	0	50	CFAA	
COc1cc(SC)ccc1C(=O)Nc1ccon1	474695	QRLQJYYKGIGXHI-UHFFFAOYSA-N	264.306	2.657	0	50	CFAA	
COc1cccc(NC(=O)c2cccc(OC)c2OC)c1	496554	DUVGKTVJXYYDBQ-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
Cc1cc(C)cc(C(=O)NC(=S)Nc2cccnc2)c1	558427	ULVXQAZVFMOZET-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1	2741943	JUMKJLMWARUBBW-UHFFFAOYSA-N	293.344	2.505	0	50	CFAA	
O[C@@H](COc1ccc(F)cc1)Cn1cnc2ccccc21	4535528	QDVDHNKPMQGLIV-CYBMUJFWSA-N	286.306	2.615	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(CCOc2ccc(C)cc2)C1	6702448	OEAFBQXHXIYMAR-HNNXBMFYSA-N	291.391	2.649	0	50	CFAA	
COC(=O)c1ccc(CN2CCCC[C@@H]2c2cn[nH]c2)o1	114483624	SGNMYQCROYKALN-CYBMUJFWSA-N	289.335	2.517	0	50	CFAA	
Cc1ccc([C@@H](N)C(=O)N(C)Cc2ccccc2F)cc1	228076337	TYVDICPBWRJTRJ-MRXNPFEDSA-N	286.350	2.793	0	50	CFAA	
Nc1n[nH]c2c1cnc1ccc(C(F)(F)F)cc12	53994948	BWBRDMUOQBDTOY-UHFFFAOYSA-N	252.199	2.712	0	50	CFAA	
C[C@H](NC(=O)COc1ccccc1O)[C@H]1C[C@H]2CC[C@H]1C2	100900078	ZVORTOJUBJNYTN-XDQVBPFNSA-N	289.375	2.712	0	50	CFAA	
Cc1ccc(F)cc1-n1c(CCC(F)(F)F)n[nH]c1=O	67688862	BQKQNFREVHTCSG-UHFFFAOYSA-N	289.232	2.503	0	50	CFAA	
Cc1cnc(NC(=O)[C@H](C)Oc2ccc(F)cc2)s1	10556307	HTVPHOKDKTVHTM-VIFPVBQESA-N	280.324	2.997	0	50	CFAA	
CCc1cccc(OCCCCN2CCOCC2)c1	20118097	YTLYLLVUGBJAOF-UHFFFAOYSA-N	263.381	2.740	0	50	CFAA	
COc1ccccc1-c1noc(-c2c(C)nn(C)c2C)n1	20294562	DVKUBOZAVRNBIR-UHFFFAOYSA-N	284.319	2.763	0	50	CFAA	
CCOC(=O)C[C@H]1CCCCN1C(=O)OC(C)(C)C	21982816	QATMVVBWPDEWBF-LLVKDONJSA-N	271.357	2.729	0	50	CFAA	
COc1cnc(N[C@H](C)c2ccco2)nc1-c1ccnn1C	23369528	BIGDDWUIOLOWFM-SNVBAGLBSA-N	299.334	2.652	0	50	CFAA	
CC[C@@H](CO)N(Cc1cccs1)Cc1cc(C)nn1C	63856617	BURGDURPMYWXGW-ZDUSSCGKSA-N	293.436	2.563	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(NCc2cccnc2)CC1	1495006	IQMCTYWPKOUSOF-UHFFFAOYSA-N	291.395	2.571	0	50	CFAA	
CCCCN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1ccccc1	4085404	KHXCQUSPYYEVLX-HIFRSBDPSA-N	275.348	2.851	0	50	CFAA	
Cc1cc(C)n(CCN(C)Cc2cc(C(C)(C)C)n[nH]2)n1	215866158	VJKFEAJKOUPEBT-UHFFFAOYSA-N	289.427	2.653	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@H](O)COC2CCCCC2)C1	35360290	KDIJQKVDTOMHMR-ZNMIVQPWSA-N	269.429	2.675	0	50	CFAA	
O=S1(=O)CCC[C@H](Cc2ccc3cc[nH]c3c2)C1	77485617	JBGGMCGZEQOKCV-GFCCVEGCSA-N	263.362	2.535	0	50	CFAA	
Cc1nc(C)c(C(=O)N2CCC[C@@H](C[C@@H]3CCOC3)C2)o1	369419213	QNBJYEFLEVTHJT-KBPBESRZSA-N	292.379	2.570	0	50	CFAA	
CN(Cc1ccco1)C[C@@H]1CCCN2CCCC[C@H]12	72132118	NDZCVZCBBIGJFF-GOEBONIOSA-N	262.397	2.976	0	50	CFAA	
COc1ccc2c(c1)CCC[C@@H]2N[C@@H](C)c1ccc(=O)[nH]n1	285527053	BKLZQNGFMDAIIF-ZBEGNZNMSA-N	299.374	2.507	0	50	CFAA	
Cc1cc(CC(=O)Nc2ccc3c(c2)CCCN3)no1	179034729	PQLAURXKKRTGPK-UHFFFAOYSA-N	271.320	2.522	0	50	CFAA	
CC(C)c1cc(NC[C@@H]2Cc3ccccc32)n2ncnc2n1	614309155	QSMPQCXRORWFHG-ZDUSSCGKSA-N	293.374	3.000	0	50	CFAA	
COC1CCN(c2cncc(-c3cccs3)n2)CC1	292844830	RRMZTFIEBVTUAQ-UHFFFAOYSA-N	275.377	2.820	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2c(ccc(N)c2F)C1	142998779	YKXRKPVVUCTORJ-UHFFFAOYSA-N	266.316	2.701	0	50	CFAA	
CNc1nnc(SCc2ncc(C)s2)s1	179716568	MDTNPAHKKXPVKW-UHFFFAOYSA-N	258.397	2.637	0	50	CFAA	
CCC[C@@]1(CO)CCCN(Cc2nccs2)C1	91604012	QGXYSNVHDLMWRI-CYBMUJFWSA-N	254.399	2.518	0	50	CFAA	
COc1cc(C(=O)O)cc(C(=O)N(C)C[C@H]2CC2(C)C)c1	426478069	UAVXDVZHPHEDSE-GFCCVEGCSA-N	291.347	2.512	0	50	CFAA	
CN1CCN(Cc2cscn2)C[C@H]1c1ccccc1	239347097	MCHPXFRQWAKGHB-HNNXBMFYSA-N	273.405	2.632	0	50	CFAA	
CC(C)COc1cc(N)c(N)cc1Br	95217874	FSHJSQPBQXGIRR-UHFFFAOYSA-N	259.147	2.648	0	50	CFAA	
Cc1cnn(CCCn2c(C)cc(C(F)(F)F)cc2=O)c1	95371240	TYQAWGXFFCWHDW-UHFFFAOYSA-N	299.296	2.771	0	50	CFAA	
CCc1nnc(NCc2cccc(CN3CCCC3)c2)o1	91305761	GFFVBINFIJUVQP-UHFFFAOYSA-N	286.379	2.840	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@H]2CCOC2)[C@@H]1c1ccccc1	246274594	BPAMPFOJNRFGGF-QEJZJMRPSA-N	291.416	2.728	0	50	CFAA	
COc1ccc2c(c1)C1(CC1)CN(CCc1cn[nH]c1)C2	297605260	KHBPQEOMEDBBBN-UHFFFAOYSA-N	283.375	2.508	0	50	CFAA	
c1ccc(CC[C@@H]2CCCCN2CCc2cn[nH]c2)nc1	244900046	ZVDPURHPBDKLOA-KRWDZBQOSA-N	284.407	2.835	0	50	CFAA	
COCCN(CC(=O)O)Cc1ccc(C2CCCC2)s1	244563996	CKXFARKYDFGBRH-UHFFFAOYSA-N	297.420	2.939	0	50	CFAA	
CCO[C@@H](c1noc(CCn2cccn2)n1)C1CCCC1	864097358	UGTDKKCRPGTQDX-CQSZACIVSA-N	290.367	2.777	0	50	CFAA	
CC(C)(C)C[C@@H](NC(=O)C1(N)CCCC1)c1cccnc1	670461910	XIMLRQLMYLBASR-CQSZACIVSA-N	289.423	2.947	0	50	CFAA	
C[C@@H](C(=O)N(C)CCCCC(=O)O)c1c(F)cccc1F	1875286326	ONFNMIFPJFFVFF-SNVBAGLBSA-N	299.317	2.782	0	50	CFAA	
Cc1cc(=O)[nH]c(-c2ccc(Br)cc2)n1	19093718	UUMPRRJUFLDOCE-UHFFFAOYSA-N	265.110	2.508	0	50	CFAA	
O=C(Nc1cccnn1)N1CCC(c2ccsc2)CC1	187315783	FFSMMFZHCLZYIA-UHFFFAOYSA-N	288.376	2.950	0	50	CFAA	
Cc1ccc([C@H](C)CN2CCC3(CC2)OCCO3)cc1	585123995	YWTSTNBZARXCMX-OAHLLOKOSA-N	275.392	2.937	0	50	CFAA	
Cc1ncc(-c2ccc(NC(=O)C[C@H]3CCNC3)cc2)o1	189929364	DOEMTAWXBYOHJJ-GFCCVEGCSA-N	285.347	2.588	0	50	CFAA	
CSc1ccc(OCCOc2cnn(C)c2)cc1	193521943	JJASRPAELDSGKU-UHFFFAOYSA-N	264.350	2.600	0	50	CFAA	
CCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc2cc[nH]c2c1	194811264	ISAODFNLLQGXLJ-HNNXBMFYSA-N	299.374	2.898	0	50	CFAA	
Cc1ccc(CN(C)C(=O)[C@@H](C)N2CCc3ccccc32)o1	194943500	IUJRWMOXAASLJU-CQSZACIVSA-N	298.386	2.998	0	50	CFAA	
C[C@](O)(CN1Cc2ccccc2-c2ccccc2C1)C(=O)O	567359021	GCKVYFWKDGKNKO-SFHVURJKSA-N	297.354	2.505	0	50	CFAA	
O=C(Nc1nc2cnccc2[nH]1)c1ccc2c(c1)CCC2	760721725	HWJNNOAFJUOFHD-UHFFFAOYSA-N	278.315	2.699	0	50	CFAA	
Fc1ccccc1CN1CCC(NC2CCOCC2)CC1	765142308	IWOQNSTVACYYSD-UHFFFAOYSA-N	292.398	2.559	0	50	CFAA	
CN1CC[C@@H](CN(C)c2ccnc3ccccc23)C1	1506404187	SGJMYJZXEMFYQG-CYBMUJFWSA-N	255.365	2.623	0	50	CFAA	
Cc1ccc(OC2CN(Cc3[nH]cc(C)c(=O)c3C)C2)cc1	1529191462	ZERSWUTYHHJJAP-UHFFFAOYSA-N	298.386	2.563	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cccc(OC)c1F	1529191364	XNMJFFNMTZJQFW-UHFFFAOYSA-N	278.283	2.945	0	50	CFAA	
Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1	375755	KDDGVBBPLSRMJG-QPJJXVBHSA-N	282.299	2.771	0	50	CFAA	
CC(=O)c1cnc(NC2Cc3ccccc3C2)nc1C	1704324927	HIEACZBGPNOIIE-UHFFFAOYSA-N	267.332	2.567	0	50	CFAA	
Brc1ccc(Br)c2nonc12	5944109	ZUGAIWASFADONS-UHFFFAOYSA-N	277.903	2.748	0	50	CFAA	in-vitro
O=c1c2ccccc2ncn1CCc1ccccc1	20717475	RMCHSBUWPLJCNS-UHFFFAOYSA-N	250.301	2.639	0	50	CFAA	
CC(C)n1nccc1NCC1CN(C(=O)OC(C)(C)C)C1	1615605334	GQLRBOUMROMXDB-UHFFFAOYSA-N	294.399	2.743	0	50	CFAA	
CC1=C(CCN2C[C@H](O)[C@@H](F)C2)C(C)(C)CCC1	1615751344	KARDWADXNBDTTL-KBPBESRZSA-N	255.377	2.918	0	50	CFAA	
O=S(=O)(Nc1ccccc1F)c1ccc(F)cc1	29458	BIJNLBHXXQXJRE-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
Cc1cc(F)ccc1S(=O)(=O)NCc1ccccc1	5234383	PABKYZFNKOEGRV-UHFFFAOYSA-N	279.336	2.613	0	50	CFAA	
CNC(=O)Cc1ccc(NC(=O)c2cccc(C)c2)cc1	13716975	PNWKGXFLTTYZLL-UHFFFAOYSA-N	282.343	2.536	0	50	CFAA	
CCCOc1ccc(C(=O)NCCN2CCCCC2)cc1	16603420	MYJBWKVCPUGQRA-UHFFFAOYSA-N	290.407	2.691	0	50	CFAA	
Cc1ccccc1C(=O)N1CCN(Cc2ccco2)CC1	16605761	UFWQQSXETQBUPB-UHFFFAOYSA-N	284.359	2.546	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)CC=Cc1ccc(F)cc1	1857532367	FNQVHFICYKVVMU-CQSZACIVSA-N	291.322	2.695	0	50	CFAA	
COc1cccc([C@H]2CCN2C(=O)c2cnsc2)c1	1857703602	OOSFKYROZRUKLI-CYBMUJFWSA-N	274.345	2.739	0	50	CFAA	
Cc1ccc(C(=O)N2CC[C@H](c3nc(C)no3)C2)c(C)c1	334287926	HZMDOQHVQXKZLB-ZDUSSCGKSA-N	285.347	2.625	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)cc1F	346408054	LWWFTKBWCWJJME-QMPIGLIWSA-N	277.339	2.879	0	50	CFAA	
Cc1cccc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2C(=O)O)c1C	262347789	AVAFXCQQKGHJPJ-KFWWJZLASA-N	287.359	2.688	0	50	CFAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)CC[C@@H]1CCOC1	263520914	HDXBTPSJOSFXCF-GFCCVEGCSA-N	291.347	2.757	0	50	CFAA	
O=C(O)CCc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1	127073617	YEZNUPAXNMNZGF-CYBMUJFWSA-N	273.332	2.999	0	50	CFAA	
O=C(O)c1ccc(C(=O)N[C@H]2CCCc3occc32)s1	238037811	PTAQGNBPKCWLOT-VIFPVBQESA-N	291.328	2.847	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN[C@@H](C)C(C)C)c(C)c1	32561813	MGKSLIGLWWQANP-LSDHHAIUSA-N	265.397	2.677	0	50	CFAA	
c1ccc2c(c1)ncn2Cc1noc(C2CCC2)n1	278246274	SSBGAXCIEAXBJU-UHFFFAOYSA-N	254.293	2.735	0	50	CFAA	
Cn1ncc2c(NC[C@H]3CCCCC3(F)F)ncnc21	295033883	WGEDBUASTZZMHD-SECBINFHSA-N	281.310	2.601	0	50	CFAA	
CN(CCSc1ccccc1)CC1(C)COC1	625790870	QMLBOUCDNICGJT-UHFFFAOYSA-N	251.395	2.747	0	50	CFAA	
NCCCSCCC(=O)N1CC[C@H](c2cccs2)C1	2325797573	GTFXCMKNSPOUHF-LBPRGKRZSA-N	298.477	2.536	0	50	CFAA	
COCC(=O)Oc1c(C)cc(Br)cc1C	149528	PGVICAJXGBPSEM-UHFFFAOYSA-N	273.126	2.618	0	50	CFAA	
CC(=O)O[C@@H](C(=O)NCc1ccccc1)c1ccccc1	406497	HZUAABDZTNOQFU-MRXNPFEDSA-N	283.327	2.607	0	50	CFAA	
C[C@@H](Oc1ccccc1Cl)c1nnc(N)s1	808216	XBBIODILCOLBNU-ZCFIWIBFSA-N	255.730	2.914	0	50	CFAA	
O[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1	2811270	XYSDEKXVMVPYIW-NSHDSACASA-N	260.164	2.950	0	50	CFAA	
CCN(CC)C(=O)C(=O)Nc1c(Cl)cccc1Cl	2838631	AFCCIJZEQZHYPD-UHFFFAOYSA-N	289.162	2.800	0	50	CFAA	
O=C1CSC(=O)N1Cc1ccc(Br)cc1	4672050	MHKWWBFAZJSLGX-UHFFFAOYSA-N	286.150	2.645	0	50	CFAA	
OCCNCc1ccc(-c2ccc(Cl)cc2)o1	4942877	FYPXNLWUCNCFAG-UHFFFAOYSA-N	251.713	2.682	0	50	CFAA	
CC(C)CNC(=O)c1ccc(CN2CCCC2)cc1	10338509	GLGLIKUOBDSMRN-UHFFFAOYSA-N	260.381	2.668	0	50	CFAA	
C[C@@H]1C[C@H](N2CCC[C@H]2c2ccsc2)C(=O)O1	247831444	LKUAXKZHHPOXPC-USWWRNFRSA-N	251.351	2.589	0	50	CFAA	
CSCCCN(CCCO)Cc1ccc(C)s1	55168256	BNAFSAZBZJVXNI-UHFFFAOYSA-N	273.467	2.994	0	50	CFAA	
C[C@@H]1CN2CCCC[C@H]2CN1Cc1ccnc(Cl)c1	252517363	GPMYXZOTTKBVSX-OCCSQVGLSA-N	279.815	2.794	0	50	CFAA	
CCc1ccccc1C(=O)N1CCC[C@@H](c2ccn[nH]2)C1	67673779	KDTPVCLVBSYKCX-CQSZACIVSA-N	283.375	2.992	0	50	CFAA	
Cc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)no1	204397	VWGINNZCUNTZAT-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	aggregator
COc1ccc(-c2nn(C)c3c2C(=O)CCC3)cc1OC	1566720	ASACGJRQOMWYER-UHFFFAOYSA-N	286.331	2.623	0	50	CFAA	
Cc1cc(N2C[C@@H](C(=O)O)CC2=O)ccc1C(C)C	3131334	HHFSDPROQSETID-NSHDSACASA-N	261.321	2.556	0	50	CFAA	
COc1cc(Br)c(Cl)cc1CC(=O)O	218792386	DBIWFWYGFAXDCG-UHFFFAOYSA-N	279.517	2.738	0	50	CFAA	
Cc1cnc(CNC(=O)c2ccc3nc(C)sc3c2)cn1	215102498	WWRZISJSXFVFFP-UHFFFAOYSA-N	298.371	2.633	0	50	CFAA	
COc1cc(-c2cccc3ccnn23)ccc1NC(C)=O	72147513	UKVGWZAYANRACC-UHFFFAOYSA-N	281.315	2.968	0	50	CFAA	
Nc1nc(NCc2ccccc2)nc(-c2ccc(F)cc2)n1	32578092	SGZPLUBSLWQHRM-UHFFFAOYSA-N	295.321	2.872	0	50	CFAA	
CN(Cc1cccs1)C(=O)[C@H]1CC[C@H](C(=O)O)CC1	262939949	NIJSYGBDIHEQAY-XYPYZODXSA-N	281.377	2.598	0	50	CFAA	
Cc1nc(S)sc1C(=O)Nc1ccccc1	71774061	XGFDXFDLCCUXOJ-UHFFFAOYSA-N	250.348	2.993	0	50	CFAA	
Nc1nc(-c2ccc3[nH]ccc3c2)cc(N2CCCC2)n1	216362494	LTLGIUQDSCBQDO-UHFFFAOYSA-N	279.347	2.807	0	50	CFAA	
Cc1ccc(COC[C@@H](O)CN2CCC[C@H](C)C2)cc1	35075007	AXOOJLOJCMLUJF-RDJZCZTQSA-N	277.408	2.604	0	50	CFAA	
Cc1ccc(-n2nc(C)c(Br)c2N)cc1	32918848	FWORLGDPXBRAPR-UHFFFAOYSA-N	266.142	2.834	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CNC[C@@H]1COc2ccccc21	342437398	JERFSUQAGFIMPV-CYBMUJFWSA-N	285.391	2.973	0	50	CFAA	
COCc1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1	41595914	PXGYLMPKJHXETA-UHFFFAOYSA-N	299.252	2.679	0	50	CFAA	
CCc1ccc(C(=O)CCC(=O)CCC(=O)O)cc1	44125835	GSHJJXQDHHILNC-UHFFFAOYSA-N	262.305	2.646	0	50	CFAA	
c1cc(-c2nc([C@H]3CCOC3)no2)ccc1CN1CCCC1	96150580	TVBXCYPIWGLYLX-HNNXBMFYSA-N	299.374	2.836	0	50	CFAA	
COC(=O)/C=C/c1ccc(F)c(Br)c1	97756851	CRHGUYSSCRYBIO-HWKANZROSA-N	259.074	2.774	0	50	CFAA	
COc1cc(NC(=O)NCC[C@H]2CCCN2C)ccc1C	95504264	HWRPBXMTHVRAQM-CQSZACIVSA-N	291.395	2.609	0	50	CFAA	
C[C@@H]1CN(C(=O)NCc2ccc3ccccc3n2)CCCO1	336430780	DJHBJCAGLBOBKR-CYBMUJFWSA-N	299.374	2.555	0	50	CFAA	
CSC[C@H]1CCCN(C(=O)c2csc(C)n2)C1	96163534	CZOSGUMPLIHQBY-JTQLQIEISA-N	270.423	2.667	0	50	CFAA	
Cc1nnc(CN2CCC[C@@H]2c2cc(C(C)C)on2)o1	244708057	KMUGUMCGTIVTIK-GFCCVEGCSA-N	276.340	2.827	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H]2CCCO2)CC[C@H]1c1ccccc1	245343851	WAHKISOQHAOHIK-FVQBIDKESA-N	273.376	2.818	0	50	CFAA	
CC(C)N1CCCC[C@H]1Cn1nnc(-c2ccccc2)n1	241588574	PEEADVNGOZHTQN-HNNXBMFYSA-N	285.395	2.603	0	50	CFAA	
CCOC(=O)c1c(C(F)F)oc(C(F)F)cc1=O	64370242	SGIBZSOVJVHQNA-UHFFFAOYSA-N	268.162	2.692	0	50	CFAA	in-vitro
COc1ccc([C@@H](C)N(C)c2cc(Cl)nc(N)n2)cc1	298708380	JKPVUYJBUZTUFU-SECBINFHSA-N	292.770	2.918	0	50	CFAA	
CN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)O	534634257	SFUDTCKCGYCFLD-UHFFFAOYSA-N	291.372	2.940	0	50	CFAA	
O=C(O)c1sc(C(F)(F)F)nc1Br	261507974	OMFOOUVRYKHHIJ-UHFFFAOYSA-N	276.033	2.623	0	50	CFAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCC1	473311	GABOZXFYSBQJMV-SNVBAGLBSA-N	253.729	2.730	0	50	CFAA	
CN(Cc1cc2ccccc2[nH]1)CC1(CO)CCC1	670454871	IRDMMKYYYZPSTA-UHFFFAOYSA-N	258.365	2.762	0	50	CFAA	
Cc1cccc(Cl)c1OCCN1CCC[C@@H](O)CC1	670443126	PEKUDOBGJLFQFI-CYBMUJFWSA-N	283.799	2.874	0	50	CFAA	
C=CC(=O)NC[C@@H]1N(C(=O)OC(C)(C)C)CCCC1(C)C	1875367389	BBCJKJFSNWCGQQ-LBPRGKRZSA-N	296.411	2.714	0	50	CFAA	
C=CC(=O)N(CC1=CCCOC1)Cc1ccccc1	1875375940	KCRMUJFLFCOSBP-UHFFFAOYSA-N	257.333	2.548	0	50	CFAA	
O=C(NCc1ccco1)c1cc(NC2CC2)ncc1Cl	1875311888	OPCBDGZHODXCLN-UHFFFAOYSA-N	291.738	2.832	0	50	CFAA	
Cc1c(CO)cccc1-c1ccc2c(c1)OCCO2	953123271	ABMPKFGOKPZWFW-UHFFFAOYSA-N	256.301	2.926	0	50	CFAA	
COCc1c(Cl)cccc1NC(=O)[C@H]1CCCN[C@H]1C	885748300	PGJUFYLEUXORLY-QWRGUYRKSA-N	296.798	2.813	0	50	CFAA	
C[C@H](C(=O)NCc1cnsc1)c1cccs1	1775999858	XFCTWPYWOIKGTF-QMMMGPOBSA-N	252.364	2.625	0	50	CFAA	
CCOC(=O)CCc1ccc(Br)cc1	39275506	STMHGPFYLQOGJD-UHFFFAOYSA-N	257.127	2.945	0	50	CFAA	in-vitro
COc1cc2c(cc1NC(=O)C1CCCC1)NC(=O)CC2	274321181	KLINJZABVBOQRL-UHFFFAOYSA-N	288.347	2.709	0	50	CFAA	
Cc1ccc([C@@H]2CN(c3nccnc3C)CCO2)c(C)c1	585085223	UDCORHUOMIJERY-INIZCTEOSA-N	283.375	2.980	0	50	CFAA	
CC(=O)NC(C)(C)c1noc(CCC[Si](C)(C)C)n1	585133743	SWWFJTIKXFDPTC-UHFFFAOYSA-N	283.448	2.712	0	50	CFAA	
C[C@@H](Nc1ncnc2[nH]ncc12)c1ccc(F)cc1	170639131	WGPZCKXTXJMOKB-MRVPVSSYSA-N	257.272	2.665	0	50	CFAA	
CO[C@@]1(C)CCCN(C(=O)C[C@H](C)c2c(C)n[nH]c2C)C1	279602602	BGWDKPPBYKYZSQ-ZBEGNZNMSA-N	293.411	2.548	0	50	CFAA	
Cc1nsc(C)c1Cn1ccc(Br)n1	408524362	ZWWQNWWCSACJQO-UHFFFAOYSA-N	272.171	2.767	0	50	CFAA	
CC(=O)Nc1ccc(C)c(NC(=O)Cc2ccncc2C)c1	193212746	ZMTGEQDLMWFJEC-UHFFFAOYSA-N	297.358	2.838	0	50	CFAA	
COc1ccc(OC)c2nc(Cl)c(Cl)nc12	196873039	GTLMXSJGZBBPFV-UHFFFAOYSA-N	259.092	2.954	0	50	CFAA	
C[C@]1(F)CCCN(C(=O)Nc2cnc(CC3CC3)nc2)C1	574768501	SIARDOJPKBSZRA-HNNXBMFYSA-N	292.358	2.785	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1	141386	YMYKNYVBUCMJOG-ONEGZZNKSA-N	260.076	2.573	0	50	CFAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)C(C)(C)OC	1529105514	DTELNVVODXVVDX-SNVBAGLBSA-N	253.346	2.526	0	50	CFAA	
CCn1nc(C)c([C@@H](C)N=c2cc[nH]cc2F)c1C	1529104453	PQTYGSYYHZVHRO-SECBINFHSA-N	262.332	2.649	0	50	CFAA	
CN(CC[C@@H]1CCCCO1)Cc1ccc(CC(=O)O)cc1	1529099879	GCBXLMITKSTIKF-INIZCTEOSA-N	291.391	2.705	0	50	CFAA	
CCc1nc(-c2ccc3sc(=N)[nH]c3c2)n(CC)n1	1857667742	OGENBVKBBASLJQ-UHFFFAOYSA-N	273.365	2.550	0	50	CFAA	
Cc1ccc(CN2C[C@H]3C[C@@H](O)C[C@H]3C2)cc1Cl	1857684399	MJCQAVSBPNCHCZ-BTTYYORXSA-N	265.784	2.851	0	50	CFAA	
COc1cc(Br)c(/C=C/C(=O)O)cc1OC	153529	MSJCWIFRXCLULX-ONEGZZNKSA-N	287.109	2.564	0	50	CFAA	in-vitro
O=C(Cc1ccc(F)cc1F)N1C[C@@H]2CCC[C@@H]21	336176247	QAMVMEFKHZDJEK-GWCFXTLKSA-N	251.276	2.518	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccn3ccsc23)CCS1	1615586241	LEZUBGVECDTQOH-SNVBAGLBSA-N	280.418	2.968	0	50	CFAA	
C=CC(=O)N(Cc1cc(F)c(F)c(F)c1)C[C@H]1CCCO1	1875382766	PONOQGNJKSMPHG-LLVKDONJSA-N	299.292	2.798	0	50	CFAA	
CN(CCC[C@H]1CCCO1)Cc1ccc(N(C)C)nc1	215837343	ARWXPSHLTJQOMA-HNNXBMFYSA-N	277.412	2.539	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)c1cnn(Cc3ccccc3)c1)C2	1772814706	OUGDCGYLFRBISO-FUHWJXTLSA-N	295.386	2.804	0	50	CFAA	
COC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2	5526396	KKEOQEYUQPBUAW-UHFFFAOYSA-N	283.349	2.982	0	50	CFAA	
COc1ccc(Cl)cc1-n1cccc1C(=O)O	12404845	CFYSMISGHSFOIY-UHFFFAOYSA-N	251.669	2.838	0	50	CFAA	
O=S(=O)(Cc1ccc(F)cc1)Nc1ccccc1F	16578376	LRLZVDIXSAGMRZ-UHFFFAOYSA-N	283.299	2.907	0	50	CFAA	
CCCc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1	16602439	PLNBQNKPKRZGSR-DOMZBBRYSA-N	261.365	2.936	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	168078460	GODFQPQEXGMYCD-BFYSQQLMSA-N	269.344	2.779	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cccc(CC(F)(F)F)c3)C[C@@H]2C1	1857703092	IQKAWJQVHSZXLX-FICVDOATSA-N	299.336	2.994	0	50	CFAA	
COC(=O)C[C@H]1CNc2ccc(Br)cc21	259220897	GHZFVCMDBABCND-ZETCQYMHSA-N	270.126	2.521	0	50	CFAA	
Cc1ccccc1N1C(=O)Cc2ccccc2C1=O	3885936	REPHEHVXUKWHFV-UHFFFAOYSA-N	251.285	2.725	0	50	CFAA	in-vitro
Cc1nc(C(C)C)oc1C(=O)N1CC(C)(C)[C@@H]2COC[C@@H]21	333730055	JSFXIHPXSBKQHL-NEPJUHHUSA-N	292.379	2.603	0	50	CFAA	
CCCCO[C@@H]1C[C@H](N[C@H]2CCCn3ncnc32)C1(C)C	245881317	KUPGEIJYBZNBGD-MELADBBJSA-N	292.427	2.686	0	50	CFAA	
Cc1ncsc1CN[C@H](C)c1cc2n(n1)CCCC2	585089188	POSNIYXAHAFFHS-SNVBAGLBSA-N	276.409	2.835	0	50	CFAA	
Cc1nncnc1OCC1CCC(=C(F)F)CC1	2325799107	UYQSEWJLAVATKX-UHFFFAOYSA-N	255.268	2.900	0	50	CFAA	
C[C@@H]1C[C@@H](NC(=O)c2cc3ccccc3s2)CCN1	235434623	UZVDWSHOPSHGFT-PWSUYJOCSA-N	274.389	2.772	0	50	CFAA	
Clc1ccc(N2CCN([C@@H]3CCSC3)CC2)cc1	55292513	VNXLJDWQUFOKTM-CQSZACIVSA-N	282.840	2.968	0	50	CFAA	
C[C@@](NC(=O)OC1CCCC1)(C(=O)O)c1ccccc1	312324340	CLRAVCASAVZORZ-HNNXBMFYSA-N	277.320	2.655	0	50	CFAA	
Cc1c(-c2nc([C@@H]3CC[C@H](F)C3)no2)cnc2ccnn12	2325788847	LQQXPLWFLQALBZ-ZJUUUORDSA-N	287.298	2.693	0	50	CFAA	
CCN(CC)C(=O)[C@@H]1CCCN(CCc2ccccc2)C1	214356	YNWLYCAZWWTDFY-QGZVFWFLSA-N	288.435	2.810	0	50	CFAA	
COc1cc(SC)ccc1C(=O)N1C[C@H](C)O[C@@H](C)C1	285629	HHBRHHDVWUCQAY-QWRGUYRKSA-N	295.404	2.667	0	50	CFAA	
COc1ccccc1C(=O)Nc1ncccc1Cl	316348	XQNPHSUMQJKNAN-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1	316364	NBXYSZCVQXABHD-UHFFFAOYSA-N	294.354	2.798	0	50	CFAA	
COc1ccc(CNC(=O)c2ccc(OC)cc2)cc1	408594	KFAKBIYQLSDHAV-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
CCOc1ccc(C(=O)NC(C)C)cc1OCC	505331	PMYQAYQGMBZECT-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	
C[C@H](NC(=O)Cc1c(F)cccc1Cl)[C@H]1CCCO1	1052054	TYSCTPQMLHGWOJ-TVQRCGJNSA-N	285.746	2.705	0	50	CFAA	
C[C@@H](CNC(=O)C1CCCCC1)NC(=O)C1CCCCC1	1794771	FRJPRYHZVLLJQD-ZDUSSCGKSA-N	294.439	2.768	0	50	CFAA	
CCN(CC)C(=O)C(=O)Nc1ccc(Cl)cc1Cl	2838017	FBELBXFMHVSKHC-UHFFFAOYSA-N	289.162	2.800	0	50	CFAA	
CN(C[C@@H](O)COc1ccccc1)C1CCCCC1	4990655	BPTFYUCYAIDRRA-OAHLLOKOSA-N	263.381	2.691	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@@H](C)[C@@H]1CCCO1	6700339	MLBUQDAZZYVCRJ-FZMZJTMJSA-N	297.782	2.711	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2ccccc2)c(C)c1	6703961	AVLJOEAHLYRAOI-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
CCCOCCNCc1c[nH]nc1-c1ccc(F)cc1	55054687	TWERLXUVGPOVRQ-UHFFFAOYSA-N	277.343	2.732	0	50	CFAA	
COc1ncccc1CN1CCCc2c(C(=O)O)cccc21	316515425	IEERCDZSUXZSOG-UHFFFAOYSA-N	298.342	2.741	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC[C@H]2c2cn[nH]c2)no1	122009444	FLIYNPWMBLKSRT-ZDUSSCGKSA-N	288.351	2.889	0	50	CFAA	
CN(C[C@@H]1CCc2nccn2C1)[C@@H](C(=N)O)c1ccccc1	328627209	FVWMUIWDQWTPLL-XJKSGUPXSA-N	298.390	2.654	0	50	CFAA	
Cn1ccc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)c1	328618950	FGXAPUGQGGFOFA-KGLIPLIRSA-N	250.386	2.566	0	50	CFAA	
COCn1cc(NC(=S)Nc2ccc(C)cc2)cn1	2799422	DPFRWWJVRAXUEM-UHFFFAOYSA-N	276.365	2.604	0	50	CFAA	
CNc1nc(-c2ccccc2O)nc(-c2ccccc2O)n1	2873002	MOVWCUSJJLWCLZ-UHFFFAOYSA-N	294.314	2.659	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](O)CN2c2ncccc2F)c1	283384500	DMLZOEHIFKDMBM-IUODEOHRSA-N	288.322	2.542	0	50	CFAA	
CC(C)CCS(=O)(=O)N1CCC(C(F)(F)F)CC1	173909662	FWRAFJYOYJYGOU-UHFFFAOYSA-N	287.347	2.637	0	50	CFAA	
O=C(NCc1csc2c1CCCC2)[C@@H]1CCCCO1	216115490	NKGAAQSKSSFFJF-ZDUSSCGKSA-N	279.405	2.812	0	50	CFAA	
Cc1cc(CNc2nccc(CCC(F)(F)F)n2)n[nH]1	71745512	HHYQYEWNSKBGJT-UHFFFAOYSA-N	285.273	2.615	0	50	CFAA	
COc1ccc(C(=O)N[C@H](C)c2c(C)n[nH]c2C)cc1C	216165687	FLJGPWKVVNBLTB-SNVBAGLBSA-N	287.363	2.835	0	50	CFAA	
O=C1C[C@H](NCc2ccccc2)CN1Cc1ccccc1	34419131	KGFPCNVJJUDZEQ-KRWDZBQOSA-N	280.371	2.577	0	50	CFAA	
CN(C)Cc1nc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1	77423135	BMTNQGQZCRHROU-SRVKXCTJSA-N	293.436	2.513	0	50	CFAA	
CCOc1ccccc1CN1CCCc2n[nH]cc21	240407384	FLWIUUWCWONZQY-UHFFFAOYSA-N	257.337	2.761	0	50	CFAA	
CC[C@H]1COCCN1C(=O)c1ccc2sc(C)nc2c1	77288042	FNNAVEHRBIKBHN-LBPRGKRZSA-N	290.388	2.856	0	50	CFAA	
c1cc(Cn2ccnc2-c2c[nH]cn2)c2cc[nH]c2c1	71762482	YVVNUNLAAWKZLU-UHFFFAOYSA-N	263.304	2.803	0	50	CFAA	
Cc1ncsc1CCC(=O)N[C@@H]1COC2(CCCC2)C1	82098849	LFKJAHSRJUTNMP-LBPRGKRZSA-N	294.420	2.602	0	50	CFAA	
O=C(NCC[C@@H]1CCOC1)c1[nH]c2ccccc2c1Cl	426573183	OMADTLKNIGASJA-SNVBAGLBSA-N	292.766	2.978	0	50	CFAA	
Cc1ccc(CN(CCO)C(=O)NCCC(C)C)s1	426690277	KEFNIPJIMPVQPT-UHFFFAOYSA-N	284.425	2.607	0	50	CFAA	
CCc1[nH]nc2c1CN(Cc1coc(C(C)C)n1)CC2	97546593	MMKDSGNOYJKRKJ-UHFFFAOYSA-N	274.368	2.642	0	50	CFAA	
CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H](C3)C2)c1	620390437	ROMGUEAFAVSXQU-STQMWFEESA-N	259.349	2.957	0	50	CFAA	
Fc1ccc(Cc2cnc([C@@H]3CCCNC3)o2)cc1	96032174	MQMPCDCSFVMEFM-GFCCVEGCSA-N	260.312	2.872	0	50	CFAA	
CCCO[C@H](C)CNC(=O)c1cccc(-c2cn[nH]c2)c1	97729551	JYOKACWSMGYGCD-GFCCVEGCSA-N	287.363	2.622	0	50	CFAA	
Cc1ccc(NC(=O)N2C[C@@H]3CN4CCCC[C@H]4[C@H]3C2)cc1	245339293	RTRGTKAPYXMOEE-XIRDDKMYSA-N	299.418	2.943	0	50	CFAA	
CNC(=O)[C@@H](Cc1ccccc1)Sc1ccccc1O	182019261	GJIIQVGKDQBFHZ-OAHLLOKOSA-N	287.384	2.842	0	50	CFAA	
O=C(N[C@H](c1ccc(F)cc1)[C@H]1C[C@@H](O)C1)c1ccco1	244712692	KUMYMZMKUJUMKK-OSAQELSMSA-N	289.306	2.661	0	50	CFAA	
CC(C)[C@@H](NC1CCCCCC1)c1ncnn1C	534634336	UBDZTKQHHQRBHW-CYBMUJFWSA-N	250.390	2.825	0	50	CFAA	
FC(F)Oc1cccc(CN2CCO[C@@H](C3CC3)C2)c1	363782197	RLODESKIVHYEGF-CQSZACIVSA-N	283.318	2.899	0	50	CFAA	
Cc1cc(C)cc(N2CCC(N[C@H]3CCN(C)C3)CC2)c1	584901117	ODFVGYMNEWOARB-KRWDZBQOSA-N	287.451	2.566	0	50	CFAA	
Cc1cc(CNC(=O)c2cccn2C2CC2)cnc1C	670458244	FBNVKZCBORSOMZ-UHFFFAOYSA-N	269.348	2.765	0	50	CFAA	
O=C(Cc1ccsc1)N1CCOc2ccccc2C1	584893320	MMBAHKHDULWGJA-UHFFFAOYSA-N	273.357	2.712	0	50	CFAA	
CC(C)C[N@]1C[C@@H]1COc1cc(Cl)c2c(c1)OCO2	1875379693	UVTZDBPQBRMXBU-QLJPJBMISA-N	283.755	2.788	0	50	CFAA	
C/C=C/CN(C(=O)CCN1CCCCCC1=O)[C@H](C)CC	952960027	QSXKOVUHSMLVJQ-CSPWOOARSA-N	294.439	2.982	0	50	CFAA	
C[C@H](O)CCNc1cccc(-n2cnc3ccccc32)n1	892541129	ZMWVZMVZBKEKPU-LBPRGKRZSA-N	282.347	2.603	0	50	CFAA	
C=CC(=O)NCC(C)(C)c1coc(-c2ccccc2)n1	1776004542	SZZDCGJXVQIGLU-UHFFFAOYSA-N	270.332	2.921	0	50	CFAA	
CCO[C@@H]1C[C@@H](NCc2ccccc2OC)[C@]12CCCO2	272650294	FFAGFIKQVJCHLO-BRWVUGGUSA-N	291.391	2.511	0	50	CFAA	
CCOc1cc2c(cc1[C@@H]1C[C@H]1C(=O)O)O[C@@H](C)C2	169616589	DMDVIBGYZMPAGS-PTOFAABTSA-N	262.305	2.597	0	50	CFAA	
Cc1noc(C)c1N(C)C(=O)[C@](C)(CC(=O)O)CC(C)C	634905238	JOBAMUNJPZRBKY-HNNXBMFYSA-N	296.367	2.781	0	50	CFAA	
Cn1ncc2c(NCC3(c4ccccn4)CC3)ccnc21	585082365	JGPVSEBGCQCHAP-UHFFFAOYSA-N	279.347	2.507	0	50	CFAA	
Cc1cnccc1CNC(=O)N(C)[C@H](C)c1ccccn1	188277247	VQGVPSXQLRUUGM-CYBMUJFWSA-N	284.363	2.688	0	50	CFAA	
CCc1noc(CC)c1CNc1ncnc2onc(C)c12	192483489	ARFSKQOKHJVBEZ-UHFFFAOYSA-N	287.323	2.651	0	50	CFAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)Nc1cnn(C)c1C	1506417284	PFESZUNEZHUEAS-OAHLLOKOSA-N	267.332	2.771	0	50	CFAA	
O=C(/C=C/c1ccccc1Cl)N[C@@H]1CCSC1=O	39006	PUXBFDJWGWVSQS-MVIFTORASA-N	281.764	2.502	0	50	CFAA	
Cc1nccc(N[C@@H](CCn2cncn2)c2ccccc2)n1	1529134343	XXBVPZSMZKNWOH-HNNXBMFYSA-N	294.362	2.620	0	50	CFAA	
CCn1c(-c2ccoc2)nnc1N(C)CCCSC	358744663	ROKNJITZJTWYOW-UHFFFAOYSA-N	280.397	2.747	0	50	CFAA	
CN(C[C@@H](O)c1cccnc1)C(=O)OCC1CCCCC1	1615057570	TVJIMYARQXZABM-OAHLLOKOSA-N	292.379	2.764	0	50	CFAA	
O=C1NC(=O)/C(=C\c2cccc(Br)c2)S1	966822	ULWSONREDISANN-VMPITWQZSA-N	284.134	2.773	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2C1	1775983403	LQQOCAMJJULARX-URLYPYJESA-N	269.747	2.682	0	50	CFAA	
CCOC(=O)[C@]1(Cc2ccc(Cl)cc2)CCCNC1	15020749	HOMFKEKEFUWXGK-HNNXBMFYSA-N	281.783	2.815	0	50	CFAA	
CC1CCC(N2CCN(C(=O)c3ccco3)CC2)CC1	5067897	YDXMRXYYCWQWLN-UHFFFAOYSA-N	276.380	2.616	0	50	CFAA	
CCn1ncc(-c2nn(-c3ccccc3)cc2C(=O)O)c1C	12394142	GYVQVSMZANSYPM-UHFFFAOYSA-N	296.330	2.762	0	50	CFAA	
CCOc1ccc2ccccc2c1C(=O)N1CCN(C)CC1	13329282	YLJYSBFCTMMVLF-UHFFFAOYSA-N	298.386	2.626	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1	102232063	AGVPHFAHXFARBL-VIRABCJISA-N	285.343	2.765	0	50	CFAA	
C[C@H]1CCN(c2ccnc3c(F)cc(F)cc23)C[C@H]1O	225391646	DDCJDGWNXSHFEN-LKFCYVNXSA-N	278.302	2.720	0	50	CFAA	
Cc1cc(C)c(C(=O)Nc2cccc(-c3nc[nH]n3)c2)o1	363359899	ZWOVGQYLIWWRCA-UHFFFAOYSA-N	282.303	2.934	0	50	CFAA	
Cc1noc(C)c1N(C)C(=O)c1cnc(NC2CC2)s1	900906305	JMLYYKLMDRMMAN-UHFFFAOYSA-N	292.364	2.599	0	50	CFAA	
CC(C)c1ccc(-c2cnc3c(c2)C[C@@H](N)C(=O)N3)cc1	904742624	RKKHDNNCXRIXFK-OAHLLOKOSA-N	281.359	2.694	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc2c(c1)NC(=O)C21CC1	904786889	UHTGXNREWCQUCM-UHFFFAOYSA-N	253.305	2.677	0	50	CFAA	
Cc1ccccc1OCc1noc([C@H]2C[C@H]3CC[C@H]2NC3)n1	822852156	PPGYXKNSUFZLJV-HZSPNIEDSA-N	299.374	2.813	0	50	CFAA	
C[C@H](N)[C@H]1CCCCN1Cc1cc(F)c(F)cc1F	170082871	DXGBJIOFZCMYDV-LKFCYVNXSA-N	272.314	2.806	0	50	CFAA	
Clc1cccc(N2CCN([C@H]3CCSC3)CC2)c1	55292639	KQULOXWVNAHTMB-AWEZNQCLSA-N	282.840	2.968	0	50	CFAA	
CCN1CCC[C@@H]1CN1CCCc2ccccc2C1	2100482632	MWHPXQUVZKBLQH-QGZVFWFLSA-N	258.409	2.919	0	50	CFAA	
CCc1ccnc(NC(=O)c2nn(C)c3ccccc23)c1	2100534736	WKHQMKPIEHAFLY-UHFFFAOYSA-N	280.331	2.783	0	50	CFAA	
COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC	1857522570	DMNUDNHYRCDZDC-UHFFFAOYSA-N	267.231	2.755	0	50	CFAA	
CCc1cc(C(=O)Cc2cscn2)c(O)cc1O	138822	YOYNBMLIWOSNHL-UHFFFAOYSA-N	263.318	2.542	0	50	CFAA	
CCOC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F	167532	SBLLZGMBYZIVGM-UHFFFAOYSA-N	264.247	2.834	0	50	CFAA	
O=C1OCC[C@H]1Sc1nc2ccccc2s1	617141	SNXKWVIPUGCIJU-SECBINFHSA-N	251.332	2.704	0	50	CFAA	
c1ccc2c(c1)CCCN(Cc1ccn3ncnc3c1)C2	2356164112	FYHOYBZSJSXWLI-UHFFFAOYSA-N	278.359	2.678	0	50	CFAA	
Cc1cccc(-c2noc(C(=O)NCc3ccco3)n2)c1	6744388	AJPYJNKGKPXDPP-UHFFFAOYSA-N	283.287	2.568	0	50	CFAA	
C[C@H](NC(=O)N1C[C@H]2CCCN2C[C@H]1C)c1ccccc1	113576465	UICVDRARXKQGSG-IJEWVQPXSA-N	287.407	2.626	0	50	CFAA	
COc1ccc(C(=O)c2ccccc2)cc1CC(=O)O	59295037	GPWZOFJJUCKQPO-UHFFFAOYSA-N	270.284	2.553	0	50	CFAA	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c1	101865695	WYGYGYHPRDKASH-FHKFTOANSA-N	295.338	2.591	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21	100008902	JYIFMNXUMIYQHE-FICVDOATSA-N	288.391	2.642	0	50	CFAA	
CCCCn1cc(C2=CCN(C[C@H](O)CC)CC2)cn1	67458201	GBJBHHNFVXTQPQ-MRXNPFEDSA-N	277.412	2.543	0	50	CFAA	
CCn1ccc2ccc(CN(C)[C@@H](C)C(=O)N(C)C)cc21	67967189	IEUYRTCMIRXVMN-ZDUSSCGKSA-N	287.407	2.570	0	50	CFAA	
Cc1cnccc1NC(=O)NC[C@@H](C)N1CCC(C)CC1	121037973	SLAIMGNACLKHDE-CQSZACIVSA-N	290.411	2.632	0	50	CFAA	
CC(C)c1ccc(-c2nccn2CCn2ccnn2)cc1	67758080	NQTZGCVGWOORGF-UHFFFAOYSA-N	281.363	2.965	0	50	CFAA	
Cc1ccn2c(NC(=O)c3ccc(F)cc3F)nnc2c1	121765493	RJWOMKFIYXIOTM-UHFFFAOYSA-N	288.257	2.568	0	50	CFAA	
O=C1NCCCc2[nH]c(-c3cccc4ccccc34)nc21	65454521	IOQFORRCIBOAHF-UHFFFAOYSA-N	277.327	2.906	0	50	CFAA	
CC(=O)c1sc(Nc2nc(C)cc(C)n2)nc1C	98979	SLWBZIVMIHBCDL-UHFFFAOYSA-N	262.338	2.805	0	50	CFAA	
CC[C@H](Cn1cncn1)Nc1cnn(C2CCCC2)c1C	328885545	NMUMJZGVZYSAGL-CYBMUJFWSA-N	288.399	2.789	0	50	CFAA	
C[C@@H]1C[C@H](NC(=O)CCCC(=O)O)CC(C)(C)C1	1460404	OHKBGNMLVSGAOA-MNOVXSKESA-N	255.358	2.572	0	50	CFAA	
O=Cc1ccnc(-c2ccc(OC(=O)c3ccco3)cc2)n1	1406387	WZBKNJWWXYWYIO-UHFFFAOYSA-N	294.266	2.768	0	50	CFAA	
CC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1	3069933	GZQIPVIARZLFFG-UHFFFAOYSA-N	268.527	2.781	0	50	CFAA	
COc1ccc(CC(=O)Oc2cccc(C=O)c2)cc1	31975862	LWCPAROXEFTCCD-UHFFFAOYSA-N	270.284	2.656	0	50	CFAA	
O=C(NCc1ccc(C2CC2)cc1)NC[C@H]1CCC[C@H]1O	332956135	KXOBRUHKOVDSJD-HZPDHXFCSA-N	288.391	2.524	0	50	CFAA	
CCc1ncc(C(=O)N2CCCC[C@@H]2CCC(=O)O)s1	237065708	NRAGPADSSIYUNI-SNVBAGLBSA-N	296.392	2.565	0	50	CFAA	
O=C([C@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CCNCC1	159341479	HEKBWLHMBDPCHC-QWRGUYRKSA-N	299.201	2.529	0	50	CFAA	
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@@H]1CCC[C@@H](N)C1	237607478	RCDHHKUCHOHCOW-MGPQQGTHSA-N	288.391	2.626	0	50	CFAA	
O=C(CCc1cccc(Cl)c1)OC[C@H]1CCOC1	130074140	IPTJXXMNOCUAPB-LBPRGKRZSA-N	268.740	2.852	0	50	CFAA	
O=C(O)[C@H]1CCCCN1Cc1ccc2occc2c1	263407092	KGSOVCQZAQUTSH-CYBMUJFWSA-N	259.305	2.872	0	50	CFAA	
C[C@@H]1CC[C@@H](CCC(=O)Nc2nc3ccccc3[nH]2)O1	174926284	XNQPPYPECHBNHE-MNOVXSKESA-N	273.336	2.849	0	50	CFAA	
COc1cnc(C(=O)N2CCC[C@H]2C2CCCCC2)nc1	339021708	IVMNBZWQYCMQGP-AWEZNQCLSA-N	289.379	2.670	0	50	CFAA	
COc1cccc(CC[C@@H]2CCCN(CCC(=O)O)C2)c1	72166986	WOWSLNNIHQUEGK-HNNXBMFYSA-N	291.391	2.815	0	50	CFAA	
CCC[C@@]1(CO)CCN(C(=O)c2oc(C(C)C)nc2C)C1	293643174	JURSUAWAXHBESH-MRXNPFEDSA-N	294.395	2.731	0	50	CFAA	
O=Cc1ncc(C(F)(F)F)cc1Br	85223694	YQJSHHUAEQVWJY-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
Cc1nc(CNC(=O)c2cccc(-c3cc[nH]n3)c2)cs1	426489917	OIWAPJYRZGTRET-UHFFFAOYSA-N	298.371	2.772	0	50	CFAA	
CCOc1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1	239119609	IXGLUVLVMVYHSM-KCPJHIHWSA-N	285.343	2.787	0	50	CFAA	
COC(=O)c1c(Cl)cnc(Br)c1Cl	238325143	SIYYDKQQURVQJQ-UHFFFAOYSA-N	284.924	2.938	0	50	CFAA	
c1cc(-c2nc([C@@H]3CCOC3)no2)c2ccncc2c1	96139307	NPTYRHNKTQJRDQ-LLVKDONJSA-N	267.288	2.789	0	50	CFAA	
COc1ccc(-c2noc(-c3ccc(F)cn3)n2)cc1	181609084	GIMPPKSPGKMQJE-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
Cc1nc(CNC(=O)CC[C@H]2CCCCN2C)sc1C	95384189	AXYHRWYJWTYNOC-CYBMUJFWSA-N	295.452	2.641	0	50	CFAA	
O=C(c1ccccc1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1	247126175	XMAVOYBAJUSPGX-BHYGNILZSA-N	284.403	2.633	0	50	CFAA	
CCc1cnccc1C(=O)N(C)[C@@H](C)c1ccccn1	183350029	QQVGOYNLHXKDDR-LBPRGKRZSA-N	269.348	2.872	0	50	CFAA	
Cc1nc2ccccc2n1CCNC1[C@H](C)COC[C@H]1C	863983140	CITIMNDQHKMZOP-CHWSQXEVSA-N	287.407	2.605	0	50	CFAA	
CCSCCN1CCCC2(CCNCC2)CC1	534669406	PCECEYHLKJEMQQ-UHFFFAOYSA-N	256.459	2.595	0	50	CFAA	
CCCn1nccc1NC(=O)NCCCC[C@H]1CCCO1	299798954	URMXJNLTBBHUGT-ZDUSSCGKSA-N	294.399	2.764	0	50	CFAA	
CN1Cc2ccccc2C[C@@H]1CNc1ncccc1F	823806273	JIXNJAKAENWAOQ-CQSZACIVSA-N	271.339	2.689	0	50	CFAA	
CC(=O)OCCCCCCOc1ccc(O)cc1	725326508	JQLYULMOHCBUOD-UHFFFAOYSA-N	252.310	2.895	0	50	CFAA	
CC1(C)C[C@@H](O)CCN(CCCc2ccco2)C1	828629971	ADUOFALNEDQPLM-ZDUSSCGKSA-N	251.370	2.695	0	50	CFAA	
CN(C[C@H]1CCCCN1C)c1nc(-c2ccccc2)no1	584896435	LYWHCFWMOYHTIR-CQSZACIVSA-N	286.379	2.657	0	50	CFAA	
CC(C)C1(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CC1	272088730	GAXYAUQYLIBPFX-CQSZACIVSA-N	286.375	2.586	0	50	CFAA	
CCn1ncnc1CNc1cccc(-c2nc(C)c(C)[nH]2)c1	1875283877	HLZZWYJSFXMDDU-UHFFFAOYSA-N	296.378	2.917	0	50	CFAA	
Cc1cnc([C@H](C)N2Cc3c[nH]nc3C(C)(C)C2)o1	1875273795	IZLREWKDAYLETG-JTQLQIEISA-N	260.341	2.561	0	50	CFAA	
CCNC(=O)[C@@H]1CCN(Cc2ccccc2-c2ccco2)C1	952987646	KHVHTDNTLZLXCY-OAHLLOKOSA-N	298.386	2.905	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCc2ccc(F)cc2)n1	952962340	DQQIMZXBTSHMRD-CYBMUJFWSA-N	275.371	2.860	0	50	CFAA	
COc1ccc(C)cc1CN[C@@H](Cc1ccccc1)C(=O)O	170612734	PCOCHCZVOAGVCZ-INIZCTEOSA-N	299.370	2.789	0	50	CFAA	
CN(C(=O)N1CCCC[C@H]1c1ncc[nH]1)C1CCCC1	282391095	XSCFWJUERZTKOT-ZDUSSCGKSA-N	276.384	2.931	0	50	CFAA	
CCc1noc(C)c1NC(=O)[C@H]1CCCO[C@H]1C(C)C	408474569	FTGYAFKQZLTRJY-FZMZJTMJSA-N	280.368	2.935	0	50	CFAA	
CC1(C)CN(C(=O)C2[C@H]3CCC[C@H]23)CC2(CCCC2)O1	189378795	BSVQXBBEPKONHZ-STQMWFEESA-N	277.408	2.983	0	50	CFAA	
COc1cc(C(=O)Nc2cnn(C3CCCC3)c2C)on1	192998942	XODKRPDNFQTXNC-UHFFFAOYSA-N	290.323	2.556	0	50	CFAA	
CCO[C@H](CNc1ncnc2[nH]ncc12)c1ccccc1	193394480	HNLBKBJMCCJSBC-CYBMUJFWSA-N	283.335	2.543	0	50	CFAA	
CC[C@@H]1OCC[C@H]1NC(=O)c1ccc2c(c1)CCCC2=O	569787141	QDFMJHLZJNMJFK-ZBFHGGJFSA-N	287.359	2.503	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@H]2CO)c(Cl)cc1F	95513102	IFNQNNDYXGDFEO-VIFPVBQESA-N	286.734	2.776	0	50	CFAA	
CCc1nc(N(CC)CCc2nc3cccc(C)c3[nH]2)no1	1529100764	ZEXFAQPJRKSPJU-UHFFFAOYSA-N	299.378	2.886	0	50	CFAA	
COc1cccc(-c2ncncc2Br)c1	15021221	RLIIAQQLKMFFSL-UHFFFAOYSA-N	265.110	2.915	0	50	CFAA	in-vitro
O=C(NC1CC(F)(F)C1)c1ccc(Cl)c(O)c1	1634103583	GMSHKIWZLQWGMJ-UHFFFAOYSA-N	261.655	2.573	0	50	CFAA	
O=c1sc2ccccc2n1CNC1CCCCC1	5740023	WXKDCBXVCWOPBS-UHFFFAOYSA-N	262.378	2.943	0	50	CFAA	
O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1	1714287	QHWOFMXDKFORMO-XVNBXDOJSA-N	287.359	2.917	0	50	CFAA	endogenous,in-man
COc1cc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)ccn1	1857728984	ILWAMHZFXMTUME-GXTWGEPZSA-N	287.363	2.677	0	50	CFAA	
CC(C)(C)NS(=O)(=O)c1ccc(Br)cc1	300795	NHMNSUKZJWPIQA-UHFFFAOYSA-N	292.198	2.526	0	50	CFAA	in-vitro
CO[C@H]1CCCC[C@@H]1NC(=O)c1cc2c(F)cccc2[nH]1	225685025	XLSLXMVDFGFIFC-ZFWWWQNUSA-N	290.338	2.994	0	50	CFAA	
c1ccc2c(-c3noc(CC4CCOCC4)n3)n[nH]c2c1	329552620	GEUAVCWMNDDRKP-UHFFFAOYSA-N	284.319	2.582	0	50	CFAA	
COc1ccncc1-c1ccc([C@@H]2CCC(=O)N2)cc1	904834239	XBEFBRUSUANXBB-AWEZNQCLSA-N	268.316	2.708	0	50	CFAA	
OC1(c2ccc(Cl)cc2)CN(Cc2cncc(F)c2)C1	811509524	SVLSLEQWZDWRHL-UHFFFAOYSA-N	292.741	2.578	0	50	CFAA	
NC[C@@H]1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)C1	178517452	BIHFZDNYJUHLIM-ZETCQYMHSA-N	291.153	2.553	0	50	CFAA	
CCC1(C(=O)Nc2ccc(O)c(C(=O)O)c2)CCC1	633138196	DLQHZRBTANDEQO-UHFFFAOYSA-N	263.293	2.609	0	50	CFAA	
Cn1cnc2nc(-c3cc4ccccc4o3)ncc21	2100536831	AGGUUROEHGJZFQ-UHFFFAOYSA-N	250.261	2.777	0	50	CFAA	
c1ccc(N=c2nc(-c3conc3[C@H]3CCCO3)o[nH]2)cc1	2325801468	KADGZWCTJTUCLB-GFCCVEGCSA-N	298.302	2.742	0	50	CFAA	
COc1c2occc2c(OC)c2c(=O)cc(C)oc12	56654	HSMPDPBYAYSOBC-UHFFFAOYSA-N	260.245	2.865	0	50	CFAA	biogenic,world
CC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C	168869	RSJRGVMAEPIUPN-UHFFFAOYSA-N	280.331	2.996	0	50	CFAA	
O=S1(=O)N=C(Oc2ccc(Cl)cc2)c2ccccc21	297279	FWBMASBDPBHQCJ-UHFFFAOYSA-N	293.731	2.868	0	50	CFAA	
COc1ccc(NC(=O)Nc2cccnc2)c(OC)c1	610508	XUSYMBCKXDAIHZ-UHFFFAOYSA-N	273.292	2.743	0	50	CFAA	
CCOC(=O)C(C(=O)OCC)c1ccc(Cl)cc1	1697956	PPESOPZGUSEQSO-UHFFFAOYSA-N	270.712	2.550	0	50	CFAA	
CCC[C@H](C)c1nnc(NC(=O)[C@@H]2CCCO2)s1	2865508	PPFDYGCPZJMAMV-IUCAKERBSA-N	269.370	2.559	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)cc1	2884340	AEOHLSMFZWSNCZ-WFASDCNBSA-N	297.420	2.942	0	50	CFAA	
Cc1cc(Cl)c(Cl)cc1S(=O)(=O)n1ccnc1	4649689	UIBMRTPQKNCMFV-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
Brc1cccc(CNC[C@@H]2CCCO2)c1	4657487	MODSMIPXXVAJJP-LBPRGKRZSA-N	270.170	2.718	0	50	CFAA	
CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	4731832	DUCUPZKYPTUOMK-QWRGUYRKSA-N	294.782	2.608	0	50	CFAA	
O=C(CSCc1ccccc1)Nc1ccncc1	6269601	FFGDOSDEYQZNLE-UHFFFAOYSA-N	258.346	2.954	0	50	CFAA	
Cc1cccc(OCCOCCn2ccnc2C)c1	6523229	NPCBMCKXSWHDDN-UHFFFAOYSA-N	260.337	2.596	0	50	CFAA	
CCc1cnc(C)nc1N1CCN(C(C)C)[C@@H](CC)C1	106240647	SQEGIXNCGWGFII-HNNXBMFYSA-N	276.428	2.656	0	50	CFAA	
CCC[C@H]1C=CCN1C(=O)CSc1nnc(C)s1	55132408	PDOJQFJGFVQJMW-JTQLQIEISA-N	283.422	2.506	0	50	CFAA	
COc1ccccc1OCCCCN1C[C@@H](C)O[C@H](C)C1	20118703	SGZOVOBZCNFWSZ-HUUCEWRRSA-N	293.407	2.963	0	50	CFAA	
Cc1cc(C)nc(NC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)c1	248885605	SAWYZHGXTQDSEM-IACUBPJLSA-N	289.379	2.633	0	50	CFAA	
S=C(NCc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2	101848195	VBXZMNHMHCJQAU-IHRRRGAJSA-N	260.406	2.839	0	50	CFAA	
COC(=O)[C@H](Oc1ccc(C=O)cc1)c1ccccc1	3883977	WTMNVUIPZOZQIT-OAHLLOKOSA-N	270.284	2.792	0	50	CFAA	
C[C@@H]1CN(CCCCOc2ccc(C=O)cc2)C[C@@H](C)O1	20652813	YEPWQSPGZBBRCM-HUUCEWRRSA-N	291.391	2.767	0	50	CFAA	
Cc1nc(-c2cccc(-c3nc(C4CC4)n[nH]3)c2)no1	65374143	NSVIUKDNQKUXPS-UHFFFAOYSA-N	267.292	2.708	0	50	CFAA	
Cc1cc(Br)cc(C(=O)N[C@H]2CCO[C@H]2C)c1	124459400	IJRGKVPKRPBVND-CABZTGNLSA-N	298.180	2.665	0	50	CFAA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1Cl	620798	BAKBIOFRSIUKMG-LBPRGKRZSA-N	294.738	2.531	0	50	CFAA	biogenic
O=C(O)c1ccccc1CN1CCC[C@H](c2ccncn2)C1	215957985	HOCNWBDPDBCYCC-AWEZNQCLSA-N	297.358	2.554	0	50	CFAA	
Cc1c[nH]nc1CN[C@@H](c1ccccc1)C1CCOCC1	368081429	NCLQNQOYBSEOGY-KRWDZBQOSA-N	285.391	2.976	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCCN(C(=O)/C=C/c3ccc[nH]3)C2)n1	368924203	IPVVWQKRVYUCOE-KXPUMZMLSA-N	298.390	2.705	0	50	CFAA	
CCc1nsc(N2CCC[C@@H]2c2cccnc2)n1	370205967	HQJNJPKKUDCIAE-LLVKDONJSA-N	260.366	2.837	0	50	CFAA	
Cc1nccnc1CN(C)Cc1cc(-c2ccccc2)n[nH]1	215638875	WTRPBHCBJUXDLJ-UHFFFAOYSA-N	293.374	2.807	0	50	CFAA	
COC[C@]1(C)CCN(C(=O)Cn2ccc3ccccc32)C1	452367538	ZRJLLKBGPMJZQW-QGZVFWFLSA-N	286.375	2.526	0	50	CFAA	
O=C(N[C@H](CO)Cc1ccccc1)c1coc2ccccc12	120666859	QWTPKJPJPIVPEG-AWEZNQCLSA-N	295.338	2.766	0	50	CFAA	
Cc1onc(-c2ccncc2)c1C(=O)Nc1ccncc1	157846507	GLAZLNBEOPHJOU-UHFFFAOYSA-N	280.287	2.692	0	50	CFAA	
CCCCSc1ncc(CN(C)C2CCOCC2)cn1	215257759	MUCLTDMIEUHJJM-UHFFFAOYSA-N	295.452	2.980	0	50	CFAA	
Cc1nc2c(c(N3CCC[C@@H](N(C)C)CC3)n1)CCCC2	242346946	ZKLFDNQIWVCDQK-CQSZACIVSA-N	288.439	2.584	0	50	CFAA	
CCc1oc(C(=O)NCc2ccc(C(=O)O)s2)cc1C	263156093	HXUQGLOLNCICHJ-UHFFFAOYSA-N	293.344	2.840	0	50	CFAA	
O=C(NC[C@H]1CCCOC1)c1[nH]c2ccccc2c1Cl	48810655	RSLMQRRZOZWHHF-SNVBAGLBSA-N	292.766	2.978	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NC(=O)c1ccn(C(C)(C)C)c1	223029519	YUTSWZSLPBZMSK-AWEZNQCLSA-N	288.395	2.648	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1CCCO1	48925968	JRMQHATXLYMHST-NSHDSACASA-N	280.393	2.920	0	50	CFAA	
Brc1cc(Br)c2nccn2c1	89202596	UPNQBHMDTPKBDP-UHFFFAOYSA-N	275.931	2.859	0	50	CFAA	in-vitro
NC[C@@H]1CCN(Cc2[nH]c3ccccc3c2Cl)C1	426359643	OYIJVTWKBPOEKC-JTQLQIEISA-N	263.772	2.602	0	50	CFAA	
C[C@H]1[C@@H](C)OCCN1C(=O)Nc1ccc2ncsc2c1	180186701	GWWLLRHQYFSTTC-VHSXEESVSA-N	291.376	2.937	0	50	CFAA	
CCn1ccnc1C1CCN(Cc2cccc(C)n2)CC1	91425379	VEUAMDJDWOIYCX-UHFFFAOYSA-N	284.407	2.986	0	50	CFAA	
COc1cc(F)c(CN2CCCCCC2=O)cc1OC	95525724	ZWODEPSHHOMGFG-UHFFFAOYSA-N	281.327	2.746	0	50	CFAA	
COC(=O)C1(c2ccccc2Br)CC1	97756610	AQSVNIYTALZAGY-UHFFFAOYSA-N	255.111	2.654	0	50	CFAA	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2OC(=O)CSc1nc[nH]n1	230063705	PHAKWSMZFIODDY-IMSIIYSGSA-N	295.408	2.655	0	50	CFAA	
CC(C)(C)OC(=O)n1nc(Br)c2ccncc21	230834771	DUBVNAJLBUFRNA-UHFFFAOYSA-N	298.140	2.977	0	50	CFAA	
COc1ccccc1OCCCn1c(C)c(C)oc1=O	95361705	FXFLRZRWRWUYDH-UHFFFAOYSA-N	277.320	2.536	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccccn1)C2	95362743	NCAXOAPKKSKOHX-LBPRGKRZSA-N	255.317	2.884	0	50	CFAA	
Cc1ccc(C2(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4)CC2)cc1	91526719	KVGQWMRKIREOJZ-NVXWUHKLSA-N	298.430	2.579	0	50	CFAA	
O=C(/C=C1/C(=O)Oc2ccccc21)OCc1ccccc1	257354980	HXSOJKAKJXISCE-GXDHUFHOSA-N	280.279	2.732	0	50	CFAA	
COc1ccc([C@H](C)N[C@H]2CC[C@H](O)CC2)c(F)c1	253369783	IBOCODXXPZJIMU-SRVKXCTJSA-N	267.344	2.788	0	50	CFAA	
O=C(CCN1CCCCCC1=O)N1CCCCCCC1	827939193	FWPFMKJQEPPVGC-UHFFFAOYSA-N	280.412	2.572	0	50	CFAA	
Cc1nc([C@H](C)N(C)C(=O)Cn2cccc2)c(C)s1	952861150	XYGGOPKFKWIWLT-JTQLQIEISA-N	277.393	2.781	0	50	CFAA	
Cc1ncsc1CN[C@H]1CC[C@H](c2ccnn2C)C1	888094231	XOEMZAREGJRMNE-RYUDHWBXSA-N	276.409	2.611	0	50	CFAA	
CCN(CCN1CCCC1)Cc1ccc(F)c(OC)c1F	1143317956	FKVBYTVUNPZWDG-UHFFFAOYSA-N	298.377	2.891	0	50	CFAA	
C=CC(=O)NC[C@@H](OC)c1ccc(F)c(C(F)(F)F)c1	1775997896	UEIBYUFYUDWDBK-LLVKDONJSA-N	291.244	2.834	0	50	CFAA	
CNCC1CCN(C(=O)c2ccc(Cl)c(C)c2)CC1	135227873	OFABJUZKEVAVRS-UHFFFAOYSA-N	280.799	2.720	0	50	CFAA	
Cc1cc(C(=O)NCc2ccncc2C)c(C)s1	170601308	YBKXUOAALDHFMF-UHFFFAOYSA-N	260.362	2.998	0	50	CFAA	
Cc1cccc(NC(=O)N[C@@H](C(F)F)C2CC2)n1	585139647	GYEWQFRMONKNPV-SNVBAGLBSA-N	255.268	2.555	0	50	CFAA	
CCN(Cc1ccoc1)[C@@H](C(=O)O)c1ccsc1	652408323	ZLAJVZPSUKPYSE-GFCCVEGCSA-N	265.334	2.989	0	50	CFAA	
NC(=O)c1cccc(NC(=O)N2CCc3cc(F)ccc32)c1	669836718	JFZWLCMONPXPAC-UHFFFAOYSA-N	299.305	2.519	0	50	CFAA	
CN(Cc1cnn(C)c1)Cc1cc2cc(F)ccc2[nH]1	1529138540	FCGQDQCJEVCQMW-UHFFFAOYSA-N	272.327	2.673	0	50	CFAA	
CC(C)=CCN1C[C@@H]2CC[C@H]1CN(Cc1coc(C)n1)C2	216697425	QVQZHAMSAGJKPJ-WBVHZDCISA-N	289.423	2.845	0	50	CFAA	
OC1(CNc2ncnc3sccc23)CCCCC1	111355861	IMVKCJDNXGTVBI-UHFFFAOYSA-N	263.366	2.798	0	50	CFAA	
Cc1cc(C)c(C(=O)NCc2[nH]nc3ncccc23)cc1C	1772811151	SXDQHQWNPZKSOS-UHFFFAOYSA-N	294.358	2.813	0	50	CFAA	
CN(Cc1nc(-c2cccs2)no1)C(=O)C(C)(C)C	12381229	NRVYXOKBZHQUEW-UHFFFAOYSA-N	279.365	2.803	0	50	CFAA	
COC(=O)C[C@H](N)c1ccc(OCc2ccccc2)cc1	15440702	ILCMUDOUJORZIK-INIZCTEOSA-N	285.343	2.829	0	50	CFAA	
COc1ccc(C(=O)NCCOc2ccccc2)cc1	15554930	LTNVJRWSJIUYIG-UHFFFAOYSA-N	271.316	2.504	0	50	CFAA	
COc1nc2ccccc2cc1-c1c[nH]c(C(=O)O)c1	1875245108	KIYGACFBZMRYDZ-UHFFFAOYSA-N	268.272	2.937	0	50	CFAA	
Cc1cccc(OCCCC(=O)NC[C@H]2CCCO2)c1C	1786376	JKOFPXWEQQBHGH-OAHLLOKOSA-N	291.391	2.758	0	50	CFAA	
CC(C)CCc1nc(CN2CCC[C@H]2C(=O)O)cs1	236632638	JANSKGYWRDLKFU-LBPRGKRZSA-N	282.409	2.781	0	50	CFAA	
CSCCCN1C[C@H](c2ccccc2)[C@@H](C(=O)O)C1	247518494	KQAWCHWFVZVEAL-KGLIPLIRSA-N	279.405	2.540	0	50	CFAA	
C[C@H]1[C@H](C)C[C@@H](C)CN1C(=O)Cc1c[nH]c2ncccc12	354688470	SEOZNPNROXBDKO-UPJWGTAASA-N	285.391	2.998	0	50	CFAA	
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCN(C)CC2)cc1	20356316	OFLNYFUTJBYDBD-OAHLLOKOSA-N	288.435	2.763	0	50	CFAA	
C[C@@H](CNC(=O)CC1CCNCC1)c1ccc(F)cc1F	157217833	OZQVAGJMIFHLKM-NSHDSACASA-N	296.361	2.574	0	50	CFAA	
COCCC1(CNC[C@H](O)c2cc(F)ccc2F)CCC1	819158990	GFODZMMXFMBVTC-HNNXBMFYSA-N	299.361	2.795	0	50	CFAA	
CC(C)c1ccc(C(=O)NC[C@]23CCC[C@H]2OCC3)nc1	830765567	PTBPKKICQOWALQ-NVXWUHKLSA-N	288.391	2.894	0	50	CFAA	
Cc1nc(C)c(CN(C)C[C@H]2CCc3nccn3C2)s1	328639893	PUCXYOJFIRJTGZ-CYBMUJFWSA-N	290.436	2.651	0	50	CFAA	
c1cc2nsnc2cc1CNC1CSCCSC1	820424930	WLBXBQGHCCVSGY-UHFFFAOYSA-N	297.474	2.630	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cccc3[nH]ncc23)cc1	2100537119	JILGCSDZYIJKCZ-UHFFFAOYSA-N	265.316	2.932	0	50	CFAA	
O=C(c1cccc2c1COC2)N1CCc2ccccc2CC1	2100555115	MIFXTXGXUUQATC-UHFFFAOYSA-N	293.366	2.958	0	50	CFAA	
O=C(OCCN1CCCCC1)c1ccc(Cl)cc1	210733	CXCAEQYXRJAKNT-UHFFFAOYSA-N	267.756	2.983	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1	268267	VVQVAITWBISSQB-ZIAGYGMSSA-N	273.332	2.909	0	50	CFAA	
Cc1ccccc1CNS(=O)(=O)c1cccs1	378902	UDHWMQBQPGHTBW-UHFFFAOYSA-N	267.375	2.535	0	50	CFAA	
CC(=O)c1cccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)c1	621404	KXVMYNWQRWTYKJ-GHMZBOCLSA-N	292.404	2.695	0	50	CFAA	
CCCCOc1ccc(CC2=N[C@](C)(CO)CO2)cc1	2299936	ZMDZXEYHNALNBN-MRXNPFEDSA-N	277.364	2.588	0	50	CFAA	
O=C(Cn1ccc2ccccc21)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356137325	KELTVEHFWUPXIA-ZSHCYNCHSA-N	298.386	2.546	0	50	CFAA	
O=C(OCc1nnc(-c2ccccc2)o1)c1ccco1	2619279	LCQQSODPHSCWCJ-UHFFFAOYSA-N	270.244	2.687	0	50	CFAA	
N=c1[nH]c2c(OCc3ccc4c(n3)NCC4)cccc2s1	2356147087	HJOZHYBPIHVKKF-UHFFFAOYSA-N	298.371	2.651	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2)c1	3317439	ROTVDXOAOJVPLI-UHFFFAOYSA-N	275.373	2.782	0	50	CFAA	
COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1Cl	3772117	BGNDWNNNEAFUTP-UHFFFAOYSA-N	288.738	2.973	0	50	CFAA	
c1ccc(OCOC[C@H]2COc3ccccc3O2)cc1	4529746	OYTFDZUSFYTLDA-AWEZNQCLSA-N	272.300	2.880	0	50	CFAA	
Cc1ccc(Cn2c(CNC=O)nc3ccccc32)cc1	4809909	CKNAWHPRZXOPNT-UHFFFAOYSA-N	279.343	2.639	0	50	CFAA	
CC(C)c1ccccc1OCC(=O)N[C@@H](C)[C@H]1CCCO1	6731401	RTXGCXKAUPNIFE-DZGCQCFKSA-N	291.391	2.873	0	50	CFAA	
O=C(COc1ccc(F)cc1Cl)NCc1ccccn1	7282676	BBZQUADFGFRFEA-UHFFFAOYSA-N	294.713	2.569	0	50	CFAA	
Cc1nsc(NC(=O)N[C@H](C)c2cccs2)n1	55089257	NPZUSJWXFHQUDC-ZCFIWIBFSA-N	268.367	2.791	0	50	CFAA	
COc1cc(C)c(S(=O)(=O)NC2CCCC2)cc1C	8714912	UYTBLFRGDKVHGD-UHFFFAOYSA-N	283.393	2.533	0	50	CFAA	
COC(=O)c1[nH]c(C)cc1NC(=O)c1ccc(C)c(C)c1	109724713	IUQQKYRRPDZKDV-UHFFFAOYSA-N	286.331	2.979	0	50	CFAA	
CC[C@H](C(=O)O)N1C[C@@H](c2ccc(OC)cc2)C[C@@H]1C	248983785	UMQWQFBNQFMWBQ-CORIIIEPSA-N	277.364	2.736	0	50	CFAA	
CSc1ccc(CN(CCO)CC2CCOCC2)cc1	63872369	TXIDZDUDNWVDDK-UHFFFAOYSA-N	295.448	2.629	0	50	CFAA	
Cc1[nH]c(C=O)c(C)c1C(=O)OCc1ccccc1	76526	QUZUDKKOORVFBU-UHFFFAOYSA-N	257.289	2.801	0	50	CFAA	
Cc1nn(C)c(C(=O)N[C@H]2CCCC[C@H]2C)c1Cl	2781307	SAEGNBHLMGGLEF-SCZZXKLOSA-N	269.776	2.690	0	50	CFAA	
CCN1CCC[C@@H](c2nnc3c(C(F)(F)F)cccn23)C1	32561070	KMHSCZZWZDNBJR-SNVBAGLBSA-N	298.312	2.947	0	50	CFAA	
Cc1n[nH]c(C)c1CCN(C)Cc1cc(C(C)(C)C)n[nH]1	215155943	LTHMEKCVERYSAH-UHFFFAOYSA-N	289.427	2.722	0	50	CFAA	
CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC)c1ccncc1	449133975	GIJSHYOYSVQQKN-KBPBESRZSA-N	277.412	2.673	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CC[C@@H](c2cccnc2)C1	335554271	SQJAFBBTHMOLGF-IAQYHMDHSA-N	298.390	2.541	0	50	CFAA	
Cc1csc(SCC(=O)NCc2csc(C)n2)n1	215323351	GPUMOTFCLRACIU-UHFFFAOYSA-N	299.446	2.625	0	50	CFAA	
Cc1nc([C@@H]2CCCN2Cc2ccc(Cl)o2)n[nH]1	216535015	JDIVJFAHXUTIPL-JTQLQIEISA-N	266.732	2.697	0	50	CFAA	
O=C(c1ccc2[nH]ccc2c1)N1CCO[C@H](C(F)(F)F)C1	72147830	QJADQYKCIYVQDY-LBPRGKRZSA-N	298.264	2.571	0	50	CFAA	
CCN(Cc1ccccc1C(=O)O)C[C@@H]1CCCCO1	215966595	UGHJYCXWKSBXIE-AWEZNQCLSA-N	277.364	2.776	0	50	CFAA	
CC[C@H](C)N(C)CCN[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2	245550426	HRFBMPZCSBIENV-CAOSSQGBSA-N	280.456	2.654	0	50	CFAA	
O=C(O)[C@@H]1Cc2ccccc2-c2ccccc2C[C@H]1C(=O)O	45070970	ZJEXKAYDKXUPPT-HZPDHXFCSA-N	296.322	2.854	0	50	CFAA	
Cc1ccc(F)c(CN(C)C(=O)Cc2cscn2)c1	614047883	OFOYSJUOUOUYTR-UHFFFAOYSA-N	278.352	2.792	0	50	CFAA	
COc1ncccc1-c1ccc(-c2c[nH]c(=N)[nH]2)cc1	426501682	BCFURNNGBXUCFN-UHFFFAOYSA-N	266.304	2.560	0	50	CFAA	
O=C(NCCF)NCc1ccc(C(F)(F)F)cc1F	426712597	HGNSOSYGKPAOSS-UHFFFAOYSA-N	282.212	2.613	0	50	CFAA	
CC[C@H](NCc1cccc(O)c1Cl)[C@@H](O)C(F)(F)F	293281290	OFAWNYKQSZCUCK-GZMMTYOYSA-N	297.704	2.837	0	50	CFAA	
CCNc1ccc(C[C@H]2COc3ccccc3C2)nn1	91643345	RGZMIAPXBGHLKI-LBPRGKRZSA-N	269.348	2.702	0	50	CFAA	
CCC[C@@H](CNc1ncnc2nc(C)cc(C)c12)N(C)C	95375147	MYPCAUIBWBAREG-ZDUSSCGKSA-N	287.411	2.784	0	50	CFAA	
Cn1cccc1[C@@H]1CCCN1C(=O)CC[C@@H]1CCOC1	267590309	PSUCCGKTDWRZOZ-HIFRSBDPSA-N	276.380	2.505	0	50	CFAA	
CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCO1	239415216	TZZDLTFRSXIXEQ-FRRDWIJNSA-N	253.386	2.887	0	50	CFAA	
COc1ccc(CN2CC[C@](C)(O)C(C)(C)C2)c(F)c1	91416518	VDQSIZSJDQAVDX-INIZCTEOSA-N	281.371	2.817	0	50	CFAA	
CCc1c(C(=O)N2C[C@@H](C)[C@](O)(C3CC3)C2)csc1C	91626216	LLUVUCZQYDJNBU-HWPZZCPQSA-N	293.432	2.852	0	50	CFAA	
CCCC[C@@H](NC(=O)[C@H]1CC[C@@H](O)CC1)c1cccnc1	248296710	XQTPDKVORUEGKD-VNQPRFMTSA-N	290.407	2.980	0	50	CFAA	
COCc1cnc(NC(=O)c2sccc2F)s1	354177364	PDQBSBKDWTXNKK-UHFFFAOYSA-N	272.326	2.742	0	50	CFAA	
CN(C/C=C/c1ccc(F)cc1)CC(C)(C)CO	294738173	GYLFXGTULMOPEN-SNAWJCMRSA-N	251.345	2.789	0	50	CFAA	
Cc1ccc(C(=O)N2CCOC3(CCCC3)C2)n1C(F)F	584890528	ARWJMSSTABBCMP-UHFFFAOYSA-N	298.333	2.977	0	50	CFAA	
CN(CCC(=O)O)CC1(N2CCCCC2)CCCCC1	670447944	WWGXFUJGGYYNAS-UHFFFAOYSA-N	282.428	2.582	0	50	CFAA	
C[C@H](c1ncnn1C(C)(C)C)n1cnc2ccccc21	670459501	YHLVSPDJKJMJOB-LLVKDONJSA-N	269.352	2.992	0	50	CFAA	
CCN(C)C(=O)c1cn(C)c2ccc(Cl)cc12	1875300775	PWVHBUVRROZOPC-UHFFFAOYSA-N	250.729	2.924	0	50	CFAA	
CN(C)C/C=C/C(=O)NCc1ccsc1C(F)(F)F	1875377087	RWUZQGYMLYVHLG-ONEGZZNKSA-N	292.326	2.501	0	50	CFAA	
C=CC(=O)N(c1cccc(F)c1C)[C@@H]1CCO[C@@H]1C	1875366730	HEZOOIVDXKLITE-BXUZGUMPSA-N	263.312	2.831	0	50	CFAA	
C[C@@H]1OCC[C@H]1CN1CCc2cc(O)ccc2[C@H]1C	1875341914	OGHTXYRSGDFSBS-DYEKYZERSA-N	261.365	2.736	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C[C@@H]2CCO[C@@H](C)C2)[nH]c1C	952882979	LTDSWAYVELNFMF-GLQYFDAESA-N	277.412	2.979	0	50	CFAA	
COCCSCc1cc2ccccc2oc1=O	952992580	PDZMCHXKNYRKEJ-UHFFFAOYSA-N	250.319	2.673	0	50	CFAA	
CC(C)c1[nH]ccc1C(=O)NC1(c2ccccc2)COC1	888563409	NUBGQQWRMHEPEC-UHFFFAOYSA-N	284.359	2.794	0	50	CFAA	
Brc1cccc(CCCN2CCOCC2)c1	38537502	BRDFMYRGMMWEOR-UHFFFAOYSA-N	284.197	2.714	0	50	CFAA	in-vitro
CC(C)c1nnc2ccc(NC(=O)c3cccnc3)cn12	189257770	VJHJQXSUZLSLSW-UHFFFAOYSA-N	281.319	2.500	0	50	CFAA	
Cc1nc(C#N)c(C#N)n1Cc1ccc(Cl)nc1Cl	195502571	QBDPLXJYMUUTRS-UHFFFAOYSA-N	292.129	2.685	0	50	CFAA	
CCC(=O)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529198879	NSXDZUPJKJYSTD-LSDHHAIUSA-N	259.349	2.775	0	50	CFAA	
Cc1cnc(N[C@H](C)Cc2cccs2)nc1N(C)C	1529115149	YWRYZKAAZWBZSR-LLVKDONJSA-N	276.409	2.956	0	50	CFAA	
C[C@H](CCN1C[C@H]2C[C@H](O)C[C@H]2C1)c1ccccc1	1800409672	JBCCSUJKNFYNJN-SIXLDLHFSA-N	259.393	2.883	0	50	CFAA	
CC(=O)N/C(=C\c1ccc(Cl)cc1)C(=O)NC(C)(C)C	5015830	ICXILFGBXZOPBZ-LCYFTJDESA-N	294.782	2.732	0	50	CFAA	
C[C@@H]1COc2ccc(C(=O)NCc3ncccc3F)cc21	1615564806	QNKAVTQEUGLZNY-SNVBAGLBSA-N	286.306	2.647	0	50	CFAA	
CCCCn1ncc(NC(=O)[C@@](C)(O)C2CCC2)c1CC	1615610353	SQOPREWIVCRJDC-INIZCTEOSA-N	293.411	2.735	0	50	CFAA	
O=C(C1CCN(C[C@@H]2CC=CCC2)CC1)N1CCCC1	12343557	KBNCGVIFQOVQMP-OAHLLOKOSA-N	276.424	2.677	0	50	CFAA	
Cc1ccc(C)c(NC(=O)CNC(=O)C2CCCCC2)c1	15269615	LFFSNTSUWXHGND-UHFFFAOYSA-N	288.391	2.938	0	50	CFAA	
c1cc(CN2CCN(C3CCCCC3)CC2)ccn1	19832228	AVPMMURQRJGMQX-UHFFFAOYSA-N	259.397	2.532	0	50	CFAA	
Oc1ccc(-c2nccn2C[C@@H]2CCCCO2)cc1	1875247049	JOTLXSAELPJABU-AWEZNQCLSA-N	258.321	2.825	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC1=NS(=O)(=O)c2ccccc21	245253712	LBZHPOVFWPCGLS-NTZNESFSSA-N	292.404	2.550	0	50	CFAA	
Cc1ccc(N2CCC[C@@H](Nc3cnccn3)C2)cc1	266231249	JMTYXYBPEVPJKR-CQSZACIVSA-N	268.364	2.866	0	50	CFAA	
Cc1ccc(CN2CC[C@](C(=O)O)(c3ccccc3)C2)cn1	848711760	VCFJJNUTKLIYLM-GOSISDBHSA-N	296.370	2.618	0	50	CFAA	
COc1ccc(CN[C@H]2CCCC[C@@H]2OC)cc1OC	293334	FKLFVYLEEONXDY-KBPBESRZSA-N	279.380	2.751	0	50	CFAA	
Cc1cc2c(N(C)Cc3ccc(N)nc3)ncnc2s1	127120050	KVCWSEWVUDLGGX-UHFFFAOYSA-N	285.376	2.613	0	50	CFAA	
O=C(O)[C@@H]1CCCCN1Cc1ccc2occc2c1	263407093	KGSOVCQZAQUTSH-ZDUSSCGKSA-N	259.305	2.872	0	50	CFAA	
O=C(O)C[C@H](NC(=O)c1ccco1)c1cccc(Cl)c1	4686702	PQVWSWVWGFVKEW-NSHDSACASA-N	293.706	2.879	0	50	CFAA	
C[C@@H]1CCn2nccc2N1C(=O)c1cc2cccnc2s1	2325805684	FXAXKKIWQRRRGD-SNVBAGLBSA-N	298.371	2.932	0	50	CFAA	
O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1	275456	LCNADOUVNLWSDQ-UHFFFAOYSA-N	258.248	2.987	0	50	CFAA	
Cc1n(-c2ccc(N(C)C)cc2)cn[n+]1Cc1ccccc1	401334	CGBRIEGVSIIYKZ-UHFFFAOYSA-N	293.394	2.583	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1	463041	TWCCZIHEYGEEKI-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
CCCc1nn(CCc2ccccn2)c(N)c1CC	497537	JTWOFVRPBJPTHW-UHFFFAOYSA-N	258.369	2.618	0	50	CFAA	
CC(=O)c1ccc(NC(=S)NCc2ccncc2)cc1	621526	NQWYRKNEUKBDPF-UHFFFAOYSA-N	285.372	2.771	0	50	CFAA	
C[C@H](CC(=O)Nc1ccccc1C(N)=O)c1ccccc1	859707	XHKDBSDOGRDWJJ-GFCCVEGCSA-N	282.343	2.918	0	50	CFAA	
COc1ccccc1NC(=O)COc1cccc(C=O)c1	1075467	STLKPZPRUKSJEL-UHFFFAOYSA-N	285.299	2.525	0	50	CFAA	
Cc1cc(C)n([C@H](C)CNC(=O)c2cccs2)n1	4511350	JKOGDQGBZBQSGW-LLVKDONJSA-N	263.366	2.552	0	50	CFAA	
CN(Cc1ccc(-n2cccn2)cc1)Cc1ccc(CO)o1	65503041	FBBQMRCQTBCNFL-UHFFFAOYSA-N	297.358	2.590	0	50	CFAA	
Cc1ccsc1CCNc1nccnc1N(C)C	1529120694	JKSQRAUZDKHOTD-UHFFFAOYSA-N	262.382	2.567	0	50	CFAA	
N=c1n(CCC2CCCCC2)nnn1Cc1ccccc1	25726119	RTOFMAFJOPMWGM-UHFFFAOYSA-N	285.395	2.578	0	50	CFAA	
Cc1cnc(C)c(NC[C@H]2CC(=O)N(c3ccccc3)C2)n1	1506424333	BTJXHEAKIVDKSI-CQSZACIVSA-N	296.374	2.558	0	50	CFAA	
O=CN1N=C(c2ccccc2)C[C@@H]1c1ccccc1	297984	XHYQPRJMTYEZCI-MRXNPFEDSA-N	250.301	2.994	0	50	CFAA	biogenic
CC[C@H]1COCCN1C(=O)CCCc1cccs1	77298306	CHNZVERILNPULX-LBPRGKRZSA-N	267.394	2.708	0	50	CFAA	
Cn1ncc2c1CCC[C@@H]2N[C@@H]1CCOC2(CCCC2)C1	127046217	POPHLBFVFLXUOG-HIFRSBDPSA-N	289.423	2.879	0	50	CFAA	
C[C@H]1CCO[C@@H]1c1nc(CCc2ccccc2)no1	128769453	ZPWDNVZFHVANQT-FZMZJTMJSA-N	258.321	2.952	0	50	CFAA	
C[C@@H]1CN(CCCCC(F)(F)F)C[C@@]2(CCO[C@@H]2C)O1	363996866	SRSXGKWEULPNAA-JHJVBQTASA-N	295.345	2.987	0	50	CFAA	
COC[C@H]1CN(c2nc3cc(F)ccc3o2)CC(C)(C)O1	284897156	HKMCBXCJVQFZLJ-LLVKDONJSA-N	294.326	2.597	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc3cc(O)ccc3c2)CC1=O	219376205	HAGYECCDTCBIFV-AWEZNQCLSA-N	299.370	2.583	0	50	CFAA	
Cc1cc(N2CC[C@@](O)(C(F)F)C2)c2cccc(F)c2n1	334798405	VYZTUEGKYMPYKW-HNNXBMFYSA-N	296.292	2.889	0	50	CFAA	
CCn1cccc(NC(=O)N[C@@H]2CCCC(F)(F)C2)c1=O	335647063	RFNUJCRPGUQMHZ-SNVBAGLBSA-N	299.321	2.568	0	50	CFAA	
CCOCCCC(=O)Nc1ccc2nc(S)oc2c1	158424447	OLFFGIDHVZLPNJ-UHFFFAOYSA-N	280.349	2.872	0	50	CFAA	
c1ccc(Cc2nnc3n2C[C@H](NC2CCCC2)CC3)cc1	376182352	QYXSZKNBRFDWCX-MRXNPFEDSA-N	296.418	2.716	0	50	CFAA	
COC(C)(C)Cn1ccnc1-c1cnc(NC(C)C)nc1	71765592	IHHHFBCNRNQULZ-UHFFFAOYSA-N	289.383	2.585	0	50	CFAA	
CN(C(=O)c1ccccc1OC1CC1)c1ccccn1	288963862	WQXRGCXQVHYZND-UHFFFAOYSA-N	268.316	2.899	0	50	CFAA	
CCOC(=O)c1cc(C(F)(F)F)cnc1Cl	40442940	HXAYJDFYSKQJBU-UHFFFAOYSA-N	253.607	2.931	0	50	CFAA	
Cc1sccc1CC(=O)N1CCC2(CCN(C)CC2)C1	614962848	JFMOWDFUHVAFMK-UHFFFAOYSA-N	292.448	2.543	0	50	CFAA	
Cc1nc(C)c(C)c(N[C@H]2COc3ccccc32)n1	91586699	BUZDSCHEFKYXFM-ZDUSSCGKSA-N	255.321	2.947	0	50	CFAA	
CCOC(=O)c1cc2sc(Br)nc2[nH]1	238293076	VDQOQPSKAASEBS-UHFFFAOYSA-N	275.127	2.564	0	50	CFAA	
CCc1nnc(CN2C[C@](C)(c3ccccc3)CCC2=O)o1	92061736	JUJMXLVMWREVGA-QGZVFWFLSA-N	299.374	2.712	0	50	CFAA	
C[C@@]1(c2ccccc2)CCC(=O)N(CCc2cnccn2)C1	91536735	JPJJQUUGOBHPOI-GOSISDBHSA-N	295.386	2.599	0	50	CFAA	
O=C1CCCC(=O)N1Cc1ccc(C(F)(F)F)c(F)c1	95511270	OOSBWWXNXOJCEW-UHFFFAOYSA-N	289.228	2.884	0	50	CFAA	
O=C(N[C@@H]1CCc2ccccc2C1)c1ccc2nccn2c1	91793199	NJVFIYCCLJEJLZ-MRXNPFEDSA-N	291.354	2.622	0	50	CFAA	
CCc1cc(CN(C)Cc2nnc(-c3ccco3)o2)on1	244882464	XSGYOQSSIUDOGN-UHFFFAOYSA-N	288.307	2.512	0	50	CFAA	
CCN1CCC[C@H]1CN(C)Cc1nc2ccc(F)cc2[nH]1	243919563	BOXGAQLUBKNGDK-ZDUSSCGKSA-N	290.386	2.618	0	50	CFAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@H](C(=O)O)C2)cc1	299740579	AFEWOUCKGSFUOE-ZDUSSCGKSA-N	289.375	2.596	0	50	CFAA	
CCCc1ncncc1C(=O)N[C@H](C)c1ncccc1C	534674541	CEDVAIMYHASZHC-GFCCVEGCSA-N	284.363	2.624	0	50	CFAA	
Cc1ccsc1C(=O)N[C@H](c1nccn1C)C(C)C	534668923	PTMJLWUIUHVNQP-NSHDSACASA-N	277.393	2.917	0	50	CFAA	
Cc1cc(=O)c(C(=O)O)c(C2CC2)n1Cc1cccs1	299800888	WGQHRJJYPWRWQV-UHFFFAOYSA-N	289.356	2.842	0	50	CFAA	
O=C(c1ccccc1)N1CCC[C@H](Nc2ncccc2F)C1	828177832	OHKGJCJEUHHFCA-AWEZNQCLSA-N	299.349	2.937	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)CCCc2cn[nH]c2)c(C)s1	584892916	HOLXSFOJQYADSF-SECBINFHSA-N	292.408	2.683	0	50	CFAA	
O=C(Cc1ccc(C(=O)O)cc1)NCC12CCC(CC1)C2	630296400	CAPYKJZMLKODBP-UHFFFAOYSA-N	287.359	2.624	0	50	CFAA	
N=c1ccnc(NCC2(c3cccc(F)c3)CCCC2)[nH]1	584897416	HCVIFPOKFIPSLN-UHFFFAOYSA-N	286.354	2.952	0	50	CFAA	
CC(C)Cc1nc(-c2ccc(O)nc2)n(C(C)(C)C)n1	584901918	QBSNHEWDOJIVGE-UHFFFAOYSA-N	274.368	2.999	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(C)oc1C	670455401	GHGFMTMUJBMMQE-ITGUQSILSA-N	263.337	2.678	0	50	CFAA	
CC(C)C[C@@H](c1cccnc1)n1cnc2ccncc2c1=O	584888692	ZAYAXCNRLRSBOR-INIZCTEOSA-N	294.358	2.822	0	50	CFAA	
C=CC(=O)N(C)CC(=O)N[C@H](c1ccccc1)C(C)(C)C	858617620	GWKNEDWZAGMWCC-MRXNPFEDSA-N	288.391	2.534	0	50	CFAA	
c1ccc2ncc(NCc3cccc4ncnn34)cc2c1	1875344691	IZOVGRHEALUHPS-UHFFFAOYSA-N	275.315	2.890	0	50	CFAA	
CC(C)Oc1cccc(N[C@@H]2CCC(=O)N(C)C2)c1	1875275715	ZJWOFZAFVQJNCB-CYBMUJFWSA-N	262.353	2.507	0	50	CFAA	
CCCCc1nc(CNCc2csc(N)n2)c(Cl)[nH]1	952985737	DHQYNZGYXWRRFI-UHFFFAOYSA-N	299.831	2.734	0	50	CFAA	
C[C@@H]1NCCC[C@@H]1C(=O)Nc1cc(Cl)cc2c1OCC2	888103001	ZDFLOZGZAAJDJZ-CABZTGNLSA-N	294.782	2.602	0	50	CFAA	
CC[C@@H](CO)N[C@H](c1ccccc1)c1cscn1	1775990925	BNGUQDOBMOIORG-GXTWGEPZSA-N	262.378	2.593	0	50	CFAA	
C=CC(=O)N1CCC[C@H](n2c(CC)nc3ccccc32)C1	1353214951	JSKDBJOSTNWUSZ-ZDUSSCGKSA-N	283.375	2.948	0	50	CFAA	
CN(C)C(=O)CCCSc1cc(F)ccc1F	276501664	BRTWJPRVVZZXNF-UHFFFAOYSA-N	259.321	2.925	0	50	CFAA	
CCCNC(=O)C1(NCc2ccc(O)cc2)CCCCC1	170604391	QIZPEEQDPLOICG-UHFFFAOYSA-N	290.407	2.711	0	50	CFAA	
C[C@H](c1ccccc1)N1CCO[C@]2(CCO[C@@H]2C)C1	280348902	IEGMFNHXAZMZLV-IIAWOOMASA-N	261.365	2.627	0	50	CFAA	
Cc1ccn(Cc2cc(-c3ccccc3)on2)c(=O)c1	225549340	DBOMMJDGMADYNL-UHFFFAOYSA-N	266.300	2.860	0	50	CFAA	
COC1(Cc2nc(Cc3ccc4n[nH]cc4c3)no2)CCC1	585084358	OVPADQPNMNYFSS-UHFFFAOYSA-N	298.346	2.648	0	50	CFAA	
CC(C)=C(C)CC(=O)N1CC[C@H](O)CC(C)(C)C1	585131874	IUKBPRGJSOHLRX-ZDUSSCGKSA-N	253.386	2.742	0	50	CFAA	
Cn1cnc(CSc2nnc(-c3cccs3)n2C)c1	585118784	BNYZRZCYRQKMEX-UHFFFAOYSA-N	291.405	2.569	0	50	CFAA	
CC(C)c1noc(CN2CCC(c3ncco3)CC2)n1	585577186	PSXQVLGOWKOWAN-UHFFFAOYSA-N	276.340	2.561	0	50	CFAA	
Cc1cc(C(=O)N[C@H](CO)CC2CCCCC2)ns1	557080332	ZFPMSURFZMEIRS-LBPRGKRZSA-N	282.409	2.513	0	50	CFAA	
O=c1ccc(F)cn1Cc1coc(-c2ccccc2)n1	190752763	TWSSUHQAEKLZKC-UHFFFAOYSA-N	270.263	2.691	0	50	CFAA	
Cc1nc(C(F)(F)F)c(CSc2nnc(O)[nH]2)s1	194622321	FAHODULVNSTBBV-UHFFFAOYSA-N	296.299	2.586	0	50	CFAA	
CCc1nc(C)c(CN(C)CC(CC)(CC)CO)[nH]1	1506420350	DJRUNVMNTLDGBQ-UHFFFAOYSA-N	267.417	2.511	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCCc3sc(C)nc32)no1	1857689137	GWNNGJRXSRCNMJ-SECBINFHSA-N	277.349	2.555	0	50	CFAA	
N=c1cc(-c2nccn2CCSC(F)(F)F)cc[nH]1	1857693789	MUOYTEURQJRASI-UHFFFAOYSA-N	288.298	2.611	0	50	CFAA	
O=C(NCc1cc2cc(F)ccc2[nH]1)c1ccns1	1857694180	DEXWJRCJOLOULT-UHFFFAOYSA-N	275.308	2.694	0	50	CFAA	
Cc1ccc(NC(=O)c2c(Cl)cnn2C)cc1C	2736843	BKHUNQHSLILADD-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
c1ccc(OCc2noc([C@@H]3C[C@H]4CCCCN4C3)n2)cc1	1615055467	NMTWQYUSZQBMOJ-ZIAGYGMSSA-N	299.374	2.990	0	50	CFAA	
CC(=O)NCCCN[C@H]1C=C[C@@](C)(c2ccccc2)CC1	1615055448	BRQJRERROLXIAA-ZWKOTPCHSA-N	286.419	2.779	0	50	CFAA	
OC1([C@@H]2CCCN2Cc2cc3c(cc2Cl)OCO3)CC1	1775984497	WCHGKEKDCHPHKE-AWEZNQCLSA-N	295.766	2.558	0	50	CFAA	
O=C(Nc1cc(-c2ccc(F)cc2)no1)c1cnco1	1775976844	QOYPBERVQXKCAC-UHFFFAOYSA-N	273.223	2.721	0	50	CFAA	
CCc1ccc(C(=O)[C@H]2N=C(N)O[C@@H]2c2ccccc2)cc1	5470956	HOTXRCKJGKLQOG-NVXWUHKLSA-N	294.354	2.887	0	50	CFAA	
CCOC(=O)c1cnc2c(Cl)cccc2c1N	14988416	DBWIDLPBVAAQBM-UHFFFAOYSA-N	250.685	2.647	0	50	CFAA	
CCC(CC)C(=O)N1CCN(Cc2cccc(F)c2)CC1	16604544	BVMNUZQTEZAVSN-UHFFFAOYSA-N	292.398	2.906	0	50	CFAA	
O=C(NCc1nccs1)C1(c2ccc(F)cc2)CC1	19720862	URSVGNOSVMALQS-UHFFFAOYSA-N	276.336	2.630	0	50	CFAA	
Cc1cccc(N2CCCN(Cc3cscn3)CC2)n1	157382386	HSQRHGKJQXCUEI-UHFFFAOYSA-N	288.420	2.559	0	50	CFAA	
CCOc1ccc(NC(=O)N2CCC(O)(CC)CC2)cc1	266335774	LMEMRCYMRRKTGW-UHFFFAOYSA-N	292.379	2.854	0	50	CFAA	
Cc1cc2ncc(C(=O)N3C[C@H](C)CC[C@@H]3C)c(C)n2n1	266456851	GCQCSHLRVCLCSM-PWSUYJOCSA-N	286.379	2.607	0	50	CFAA	
Cc1ccccc1C[C@@H](NCCCO)c1ccco1	820805743	QUSQCCWCOCINIB-OAHLLOKOSA-N	259.349	2.844	0	50	CFAA	
O=C(N[C@H]1CCC[C@@H]1O)c1ccnc2cc(Cl)ccc12	828280637	HOQOLYUTVSZNAB-JSGCOSHPSA-N	290.750	2.531	0	50	CFAA	
CC(C)(C)C1CCC(N2CCC[C@H](C(N)=O)C2)CC1	757611	VQQKVNXESJNLLB-HSBZDZAISA-N	266.429	2.789	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2ccncc2)cc1	6725915	JZPDQVMEXCQTIY-NSHDSACASA-N	256.305	2.581	0	50	CFAA	
COc1ccccc1OCCN(C)C1CCSCC1	92904097	IZCRKWGEOHAERN-UHFFFAOYSA-N	281.421	2.901	0	50	CFAA	
c1ccc([C@@H]2CCc3nnc(Cn4cccn4)n3CC2)cc1	2100480954	XYWZCLFPIWCQBS-OAHLLOKOSA-N	293.374	2.643	0	50	CFAA	
O=C(NC[C@H]1CCCO1)c1cc(-c2ccccc2)co1	2325767249	YIQWPFMVKHWJFI-CQSZACIVSA-N	271.316	2.855	0	50	CFAA	
C[C@H]1C(=O)CCCN1Cc1csc(-c2ccoc2)n1	932859013	ORSFZFAKTWRFPW-JTQLQIEISA-N	276.361	2.957	0	50	CFAA	
COc1ccc(O[C@@H](C)C(=O)Nc2nccs2)cc1	119742	IECLHNCONYNWTB-VIFPVBQESA-N	278.333	2.558	0	50	CFAA	
CCOC(=O)c1csc(NC(=O)c2ccccc2)n1	193515	APARLFOMPOBXSE-UHFFFAOYSA-N	276.317	2.572	0	50	CFAA	
COc1ccccc1CNC(=O)c1ccccc1C	299690	CFIRVIIJJFBNFH-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1	413870	OVDFVDLGCJKWCF-UHFFFAOYSA-N	288.278	2.876	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1	434400	RRFJOVPDOXOOPZ-VXGBXAGGSA-N	274.364	2.763	0	50	CFAA	
Cc1nc2cc(NC(=O)N3CCCCC3)ccc2n1C	469978	TYHQVGPWCYRIKX-UHFFFAOYSA-N	272.352	2.900	0	50	CFAA	
Cc1cc(C)n(C[C@H](O)Cn2ccc3ccccc32)n1	1058690	YXVBDBIZZOBMQL-OAHLLOKOSA-N	269.348	2.516	0	50	CFAA	
COc1ncc(-c2ocnc2Cc2ccccc2)cn1	2356153824	WQBDSTNUASJLRJ-UHFFFAOYSA-N	267.288	2.731	0	50	CFAA	
OC[C@@H]1CCCN(Cc2ccc(-c3ccc(F)cn3)o2)C1	2356167416	YSNHAMPHTSEYPA-GFCCVEGCSA-N	290.338	2.685	0	50	CFAA	
C[C@H](NC(=O)c1cc2ccccc2oc1=O)c1ccncc1	4748783	AOCKHEHDODOIQT-NSHDSACASA-N	294.310	2.679	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cc(Br)ccc1OC	6702559	ISVQPGCHZGQNPW-MRVPVSSYSA-N	286.169	2.986	0	50	CFAA	
CCOc1ccc2nc(C)c(CN(C)C)c(O)c2c1	8578958	YQORSFPPGHJQDF-UHFFFAOYSA-N	260.337	2.709	0	50	CFAA	
O=C(Nc1ccccc1)c1cc2c([nH]c1=O)CCCC2	68071140	PWJAMGJCEWDEIR-UHFFFAOYSA-N	268.316	2.506	0	50	CFAA	
CC(=O)OC[C@@]12CO[C@H](C)[C@@H](C(C)=C[C@@H]1C)[C@H]2C	187672	WECLYRGZNUYEJJ-HPYVJYLESA-N	252.354	2.803	0	50	CFAA	biogenic
CC(C)NC(=O)Cn1ccc2cc(Cl)ccc21	32069741	BUJFGKKVRNJHNP-UHFFFAOYSA-N	250.729	2.819	0	50	CFAA	
NC[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1	122310982	JKHFDNANDYEECY-LLVKDONJSA-N	273.163	2.557	0	50	CFAA	
CC(C)C(=O)NCc1nc(-c2cccc(Cl)c2)no1	36133801	IZEHSGGPMOCWBA-UHFFFAOYSA-N	279.727	2.662	0	50	CFAA	
COc1ccnc(N2CCC[C@@H]2C[C@@H](O)c2ccccc2)n1	253428971	QAERRLFDWGKUSM-HUUCEWRRSA-N	299.374	2.578	0	50	CFAA	
CC(C)[C@H]1CCC[C@@H](NC(=O)c2ccncn2)CC1	332341081	PTKWSLQFWDAUDN-QWHCGFSZSA-N	261.369	2.811	0	50	CFAA	
OC1(c2ccccn2)CCN(Cc2ccccc2)CC1	34474934	IISOQGMXZLAXFV-UHFFFAOYSA-N	268.360	2.565	0	50	CFAA	
CC(C)c1noc([C@H]2CCCN2Cc2cccnc2N)n1	77394266	ATANZRPYRPWFPU-GFCCVEGCSA-N	287.367	2.507	0	50	CFAA	
COc1cccc(CCNc2cc(C)nc3ccnn23)c1	72164817	IUXRUDGAOBEWTH-UHFFFAOYSA-N	282.347	2.701	0	50	CFAA	
Cc1cccnc1NC(=O)[C@H]1CCCN(Cc2cc[nH]c2)C1	371366214	KBRJRECECRUWEG-HNNXBMFYSA-N	298.390	2.569	0	50	CFAA	
CCc1noc2ncc(C(=O)N3C[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]43)cc12	372637507	WOEBAENYKWSKIM-ACGQPVHCSA-N	297.358	2.656	0	50	CFAA	
C[C@@H]1C[C@@H](N)CCN1C(=O)/C=C/c1cc2ccccc2o1	237485018	CMFHPHBJOJPAGZ-WDYNUWJLSA-N	284.359	2.784	0	50	CFAA	
CC(C)c1cc(NC(=O)NC2CCC(C(=O)O)CC2)no1	263018555	ISUKRJLEOFTLCA-UHFFFAOYSA-N	295.339	2.563	0	50	CFAA	
C[C@@H]1COCCN(Cc2c(C3CC3)nc3sccn23)C1	334263269	JOXBYFDOVOGLNX-NSHDSACASA-N	291.420	2.742	0	50	CFAA	
CO[C@H](CNC(=O)[C@@H]1CC12CCSCC2)C(C)(C)C	450008379	CBECIQIUXATZLQ-NWDGAFQWSA-N	285.453	2.697	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)CCc1cscn1	239352609	ACOQLWJMBKSMLS-ZDUSSCGKSA-N	289.404	2.871	0	50	CFAA	
C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)NCCN1CCCC[C@@H]1C	239672510	BTNIYVUXEIFSGC-XUWVNRHRSA-N	295.471	2.985	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)[C@H]1CCCCCN1C(=O)OC(C)(C)C	241644318	PPXDWVNVZGAJCM-JHJVBQTASA-N	296.411	2.691	0	50	CFAA	
O=C(CCN1CC[C@@H]2OCCC[C@H]2C1)c1ccc(F)cc1	242106206	WHVVKDCXCLTFGU-YOEHRIQHSA-N	291.366	2.899	0	50	CFAA	
Cc1nc2c(C)cc(-c3ccc4c(c3)OCCO4)cn2n1	426550666	RLJHZFYZBRFNDS-UHFFFAOYSA-N	281.315	2.784	0	50	CFAA	
CCCOC[C@@H]1CCN(C(=O)c2cc(CC(C)C)no2)C1	91625610	XDOZIZMTXWFLAQ-CYBMUJFWSA-N	294.395	2.762	0	50	CFAA	
O=C(C[C@H](c1ccccc1)c1ccccc1F)N1CC(O)C1	95529030	AARDEUFZKYCKHD-MRXNPFEDSA-N	299.345	2.551	0	50	CFAA	
COc1cc2c(cc1-c1nc([C@@H]3CCOC3)no1)CCC2	96141216	IEFLUVBCLPFBSG-GFCCVEGCSA-N	286.331	2.738	0	50	CFAA	
COc1ccccc1C1CCN(Cc2c[nH]cn2)CC1	97819684	BFTHDWCXXBWRHA-UHFFFAOYSA-N	271.364	2.798	0	50	CFAA	
C[C@@H](NC(=O)CCC(=O)O)c1ccccc1C(F)(F)F	338190249	HGPHWKAEUWZREP-MRVPVSSYSA-N	289.253	2.747	0	50	CFAA	
c1cc(-c2cc(-c3nc([C@@H]4CCOC4)no3)[nH]n2)cs1	96165410	KEYJSBIRKQEVHQ-MRVPVSSYSA-N	288.332	2.692	0	50	CFAA	
Fc1cccc(CNc2nnc([C@H]3CCCO3)o2)c1	181970871	NZTLBDCLXHJNEQ-LLVKDONJSA-N	263.272	2.672	0	50	CFAA	
C=CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1	863971550	YGKFQEKGOQMJID-UHFFFAOYSA-N	284.281	2.540	0	50	CFAA	
CC[C@H]1CCCC[C@@H]1OCC(=O)Nc1ncccc1O	185135364	NXMKOBHTIYYNRV-AAEUAGOBSA-N	278.352	2.711	0	50	CFAA	
CCCn1ccnc1CNC(=O)c1sc(C)nc1CC	299791987	DQVPTHAUUNBEBM-UHFFFAOYSA-N	292.408	2.550	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)C[C@H](C)n1ccnc1C	299757421	HDRLHJRJNICHSN-VIFPVBQESA-N	277.290	2.553	0	50	CFAA	
COc1ncc(CN(C)CCn2ccc3ccccc32)cn1	824851750	CJBANUOCWAGEEI-UHFFFAOYSA-N	296.374	2.572	0	50	CFAA	
CCCN(Cc1ccccc1F)C(=O)[C@H](O)C(C)C	671652097	BXQCCKXVUPFOMA-CQSZACIVSA-N	267.344	2.581	0	50	CFAA	
CC(C)n1nc(-c2ccccc2)nc1-c1ccn(C)n1	584894900	ZMTSZGOSTOTQJT-UHFFFAOYSA-N	267.336	2.927	0	50	CFAA	
O=c1c2ccc(C(F)(F)F)cc2ncn1C[C@H]1CCCO1	584884468	DUQLMRHVNHPLQA-SNVBAGLBSA-N	298.264	2.594	0	50	CFAA	
COc1ccc(S(=O)(=O)NCc2cccs2)cc1C	16527116	OSDWIXBHGVWENA-UHFFFAOYSA-N	297.401	2.544	0	50	CFAA	
CC(C)(C)[C@H](CC(=O)O)NC(=O)OCc1ccccc1	66054696	PAENHBDXAWYRRZ-LBPRGKRZSA-N	279.336	2.802	0	50	CFAA	in-vitro
CNC(=O)c1cc2sccc2n1CC(F)(F)F	1875279880	JSSZCQHLAXUZLX-UHFFFAOYSA-N	262.256	2.625	0	50	CFAA	
O[C@@H]1CC[C@H]2CN(c3ccnc(Cl)c3)CC[C@H]2C1	1875265622	AIHUXXLSAIPTJC-GMXVVIOVSA-N	266.772	2.722	0	50	CFAA	
N[C@H](N=O)c1cccc(-c2nc3ccccc3[nH]2)c1	957950694	LRQYEWKDNRJWHI-CYBMUJFWSA-N	252.277	2.954	0	50	CFAA	
CCOCCC(=O)Nc1cc(C)c2nc(N)sc2c1	952982738	RHRUUDHOZZFWDW-UHFFFAOYSA-N	279.365	2.552	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1c1ncc(C=O)cn1	881997690	NUUPWYHVJBKLTM-BXUZGUMPSA-N	285.322	2.811	0	50	CFAA	
CCN1CC[C@@H](CN(CC)Cc2n[nH]c(C)c2Cl)C1	952987219	JHMFDNSGEUOZIJ-GFCCVEGCSA-N	284.835	2.535	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2c(C(=O)O)ccc(F)c2C1	1772716151	UCQLLZXIFNHWMR-UHFFFAOYSA-N	295.310	2.817	0	50	CFAA	
COCCCNC(=O)CSCc1ccc(Cl)cc1	18194128	SNHRDLCYIBZTFG-UHFFFAOYSA-N	287.812	2.726	0	50	CFAA	
CC1(C(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)CCOCC1	676457051	RSXQOWONZJHAQR-HRCADAONSA-N	285.387	2.648	0	50	CFAA	
C[C@H](NC(=O)N1C[C@H]2CC[C@H]1C2)c1cccc(O)c1	194699648	PFIOECIQKWODCI-GVXVVHGQSA-N	260.337	2.647	0	50	CFAA	
CCc1oc(C(=O)O)cc1CN1CCCO[C@@H](C(C)C)C1	572543249	AJXHBCAPWQZINB-OAHLLOKOSA-N	295.379	2.787	0	50	CFAA	
CCc1c(C)noc1NC(=O)[C@H](C)n1nc(C)cc1C	1529179092	VEPGRQQAVJXLRK-NSHDSACASA-N	276.340	2.558	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)CCCn3ccnc3C)C[C@H]2C1	216555406	UUYANNMUOWASRV-JKSUJKDBSA-N	287.407	2.786	0	50	CFAA	
CCCC[C@H](C)C(=O)N[C@H](CC)c1noc(C)n1	225696960	AKLPQVOSIBACAD-GXSJLCMTSA-N	253.346	2.772	0	50	CFAA	
CC[C@@H](C)n1[nH]c(=NC(=O)c2ccoc2C)cc1C	330677705	BOJAZWAJLNRRIK-SECBINFHSA-N	261.325	2.738	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)CC1CCCC1	686787196	FSHHKINNGLTSDQ-NSHDSACASA-N	271.357	2.935	0	50	CFAA	
CCCn1cncc1CNc1ccc2ccc(=O)n(C)c2c1	1620916247	KGGBTZWIAPBVJQ-UHFFFAOYSA-N	296.374	2.757	0	50	CFAA	
CC(C)CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1	12382099	WHWHKXPLRKHFTN-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
NC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1	5749943	VIKVUQNKYZYPCG-UHFFFAOYSA-N	274.707	2.691	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C[C@@H](O)COC1CCCC1	12419907	NEIQOMXRXOKOES-HZSPNIEDSA-N	255.402	2.569	0	50	CFAA	
O=C(c1cccs1)N1CCN(Cc2ccccc2)CC1	19418575	LWRIUWKPFSDWBI-UHFFFAOYSA-N	286.400	2.706	0	50	CFAA	
O=C(C[C@@H]1OC(=O)c2ccccc21)c1cc(O)ccc1O	1202963	NRONYLPOWYEXRH-HNNXBMFYSA-N	284.267	2.582	0	50	CFAA	
CC(=O)N1CCCC[C@@H]1CC(=O)N(C[C@H]1C[C@H]1C)C(C)C	241439841	NMQSRCVOJNREEL-FVQBIDKESA-N	294.439	2.671	0	50	CFAA	
COc1ccccc1CCNC(=O)N1CC2(CCCC2)C1	363744060	LAJMIKZPUKFAGK-UHFFFAOYSA-N	288.391	2.823	0	50	CFAA	
O=C(Nc1ccccc1F)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	225613483	QOIBKFSBBOFXBQ-WTTBSCSTSA-N	277.295	2.511	0	50	CFAA	
CCOC(=O)c1cc(C)sc1NC(=O)c1cc(C)on1	13326766	KMZDAMSFUHWFLY-UHFFFAOYSA-N	294.332	2.782	0	50	CFAA	
O=C(O)[C@@H]1CN(CC2CCCCC2)C[C@H]1C(F)(F)F	262894867	CWMASWIVOUCOEU-GHMZBOCLSA-N	279.302	2.762	0	50	CFAA	
Cc1ccccc1N1CCN(Cc2ccoc2)CC1	55543841	VHZVGARIFUNMBB-UHFFFAOYSA-N	256.349	2.910	0	50	CFAA	
Brc1ccc(N2CCc3ncsc3C2)nc1	445660161	MPPGGWFHCMGMRN-UHFFFAOYSA-N	296.193	2.863	0	50	CFAA	
CCCOC[C@@H]1CCN(Cc2c(C)nn(C)c2Cl)C1	670448962	BROLDHYRRCQITL-GFCCVEGCSA-N	285.819	2.630	0	50	CFAA	
CC1(C)C[C@H](O)CCN(Cc2cnccc2Cl)C1	670444883	XELXTHIUMQIIKG-GFCCVEGCSA-N	268.788	2.718	0	50	CFAA	
COc1ccccc1C(=O)Nc1cccc(C(=O)O)c1	188569	PXPJSKWSQAVSFT-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
O=Cc1ccc(OCc2nnsc2Cl)cc1	169449	BUCQKDJJDPGCLD-UHFFFAOYSA-N	254.698	2.583	0	50	CFAA	
CCC1=NN(C(=O)OC(C)(C)C)[C@@](O)(c2ccncc2)C1	237492	POMFGVRVDIQELJ-HNNXBMFYSA-N	291.351	2.634	0	50	CFAA	
S=C(Nc1ccc2nccnc2c1)N1CCCCC1	303158	VRUUSWZWANOVEN-UHFFFAOYSA-N	272.377	2.813	0	50	CFAA	
CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1	410195	XPHGAEKRWQGBIY-HNNXBMFYSA-N	268.316	2.939	0	50	CFAA	
CC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1	451520	UIUMJWQLSJJPAZ-UHFFFAOYSA-N	286.205	2.780	0	50	CFAA	
CC(=O)c1cccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)c1	621405	KXVMYNWQRWTYKJ-QWRGUYRKSA-N	292.404	2.695	0	50	CFAA	
Cc1cnn(C(=O)c2c(-c3ccccc3)noc2C)c1	1053824	DDNIUEMHZVVSCJ-UHFFFAOYSA-N	267.288	2.843	0	50	CFAA	
CCOC(=O)N(C)c1ccc(N(C)C(=O)OCC)cc1	1603275	ACCUWKRXIUSVCP-UHFFFAOYSA-N	280.324	2.872	0	50	CFAA	
CCn1c(CNC(=O)c2ccccc2)nc2ccccc21	2721246	KRWKZPMUAVRGGH-UHFFFAOYSA-N	279.343	2.986	0	50	CFAA	
O=C(O)c1ccoc1CSCc1occc1C(=O)O	4724792	AOEPYBUTBDYIJL-UHFFFAOYSA-N	282.273	2.702	0	50	CFAA	
Cc1cccc(C)c1OC[C@@H](O)CN1CCC(C)CC1	4951782	LZUPKLFREZDRNA-INIZCTEOSA-N	277.408	2.775	0	50	CFAA	
C[C@@H]1CC(=O)c2cnc(NCc3ccccc3)nc2C1	10156869	ICCAFFRYECKWCZ-NSHDSACASA-N	267.332	2.854	0	50	CFAA	
COc1cc(SC)ccc1C(=O)Nc1nncs1	9058762	LRFKQEMEOVUCSE-UHFFFAOYSA-N	281.362	2.521	0	50	CFAA	
CN1CCC[C@H](CNC(=O)CCCc2cccs2)C1	67773633	GIODROPYOVDZAT-CYBMUJFWSA-N	280.437	2.529	0	50	CFAA	
Cc1cc(Cl)ccc1CN(C)C1CCS(=O)CC1	136208602	NKXGPHHEGMKBDO-UHFFFAOYSA-N	285.840	2.991	0	50	CFAA	
Cn1ccnc1CN(C[C@@H]1CCOC(C)(C)C1)C1CC1	65433087	STJQVIXNGIGYBC-CYBMUJFWSA-N	277.412	2.590	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(Cc2cc(F)ccc2OC)C1	62877373	HZPNQXMBGKLKRO-INIZCTEOSA-N	295.354	2.911	0	50	CFAA	
C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)c2ccncc2)C1	229405749	MTLOBGZEUWKBSA-WMLDXEAASA-N	295.386	2.647	0	50	CFAA	
CCCc1nc(C)cc(N2CCC(N3CCCC3)CC2)n1	65460660	VEMQHNXTQIOLBR-UHFFFAOYSA-N	288.439	2.802	0	50	CFAA	
COc1nc(C)ccc1C(=O)N[C@@H]1CCCc2occc21	331833681	OLOOLHCNNJIYMK-CYBMUJFWSA-N	286.331	2.799	0	50	CFAA	
CCN(C(=O)c1ccc(C)nc1)c1cccnc1C	253430964	YUPQOOBBKMDVFE-UHFFFAOYSA-N	255.321	2.760	0	50	CFAA	
Cc1nnc(COCc2nc(-c3cccs3)no2)s1	253417209	IDCBGVUVNHNOSU-UHFFFAOYSA-N	294.361	2.675	0	50	CFAA	
CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C1=O	1794674	IMVRTWAAJBWKPG-OAHLLOKOSA-N	297.358	2.657	0	50	CFAA	biogenic
CCN(Cc1ccccn1)C(=O)c1c(O)cccc1F	128801023	QHISYGBPYQLUQI-UHFFFAOYSA-N	274.295	2.589	0	50	CFAA	
Cc1nc(C(C)C)ncc1C(=O)N1CC(c2ccncc2)C1	72169196	ICMZPXCMDFLISM-UHFFFAOYSA-N	296.374	2.543	0	50	CFAA	
COc1ccc(CN(C)C[C@]2(C)CCN(C)C2)c(F)c1	215391334	JAOVIJNMVOXDBZ-MRXNPFEDSA-N	280.387	2.608	0	50	CFAA	
CCc1ccccc1Cn1nnc(-c2ccco2)n1	437635049	LYVNEYJQXBMAOO-UHFFFAOYSA-N	254.293	2.544	0	50	CFAA	
Cc1cc(NC(=O)[C@@H](C)N(C)C[C@H]2CC=CCC2)on1	330814509	COQCBPQJQIUQQI-OLZOCXBDSA-N	277.368	2.598	0	50	CFAA	
O=C(NCCC1CC(F)(F)C1)c1noc2c1CCCC2	333519604	NOJFSUWNIDPFRC-UHFFFAOYSA-N	284.306	2.719	0	50	CFAA	
CC(=O)c1cc(CN(C)Cc2ncc(C)[nH]2)cs1	215609390	DJIINMHUBFXOAV-UHFFFAOYSA-N	263.366	2.614	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(Cc2ccccc2F)CC1	262483338	YHNKMFCVLBLVHW-HNNXBMFYSA-N	279.355	2.943	0	50	CFAA	
CC(C)n1ccc(CN2C[C@H](C)OC3(CCC3)C2)n1	335463275	POHKIYWFLLNSBV-ZDUSSCGKSA-N	263.385	2.607	0	50	CFAA	
O=C1CC[C@]2(CCCO2)CCN1Cc1ccc(Cl)nc1	72150075	VQLHHZZPBUTFLZ-OAHLLOKOSA-N	294.782	2.797	0	50	CFAA	
Cc1cc(CNc2ncccc2N2CCOCC2)cs1	453048910	WUBZABHNECECRE-UHFFFAOYSA-N	289.404	2.900	0	50	CFAA	
CCc1nnc(NCc2ccccc2-n2ccnc2C)o1	92097173	HURFMQGNVAGARM-UHFFFAOYSA-N	283.335	2.738	0	50	CFAA	
COCc1cc(NCCc2nc(C(C)C)cs2)ncn1	95387992	JMXXSSUIUDHFIE-UHFFFAOYSA-N	292.408	2.858	0	50	CFAA	
N[C@@H]1CCO[C@H](c2cccc(Br)c2)C1	238574261	WDMKSHMULLGORP-MNOVXSKESA-N	256.143	2.628	0	50	CFAA	
COCC(C)(C)C(=O)NCc1cccc(Cl)c1F	97805514	ZFKPSGSXSYVTQS-UHFFFAOYSA-N	273.735	2.768	0	50	CFAA	
CSCc1noc(CN(C)[C@@H](C)c2ccccn2)n1	243932527	BWZWCVDMKJELNZ-JTQLQIEISA-N	278.381	2.521	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@H](CC(=O)O)CC2)c(F)c1	299742709	IPJZJTAWGPMIDE-GFCCVEGCSA-N	293.338	2.851	0	50	CFAA	
Cc1ncsc1CN[C@H]1CCCC[C@@H]1CCCO	863983386	GMVSSGJBFJNCEH-OLZOCXBDSA-N	268.426	2.872	0	50	CFAA	
C[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)C1	269288139	SXUPTQXTIAZSII-RUAUBTSSSA-N	290.382	2.515	0	50	CFAA	
Cc1nn(C)cc1-c1cc(OC(F)(F)F)ccc1O	534575245	UOXAUEMGTIAKTF-UHFFFAOYSA-N	272.226	3.000	0	50	CFAA	
Cc1cccnc1[C@@H](NC(=O)c1ncoc1C)C1CC1	534650520	GDHAQVXDROFUIM-AWEZNQCLSA-N	271.320	2.568	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)NCC(C)C)c(C)c1	29450	MEPKKWKZBVUATL-UHFFFAOYSA-N	255.383	2.546	0	50	CFAA	
Cc1ccc2c(C)nc(N3CCC(C(=O)O)CC3)nc2c1	299801671	ZZSXOLJTWRTGLU-UHFFFAOYSA-N	285.347	2.548	0	50	CFAA	
CC[C@@H](O)C1CCN(c2ccc3c(n2)CCC3)CC1	822594949	KGQHQGLFPLXLJR-OAHLLOKOSA-N	260.381	2.558	0	50	CFAA	
O=C(NCCc1cccs1)C1(N2CCCC2)CCCC1	827661120	FYFVJYVQOVFKNW-UHFFFAOYSA-N	292.448	2.815	0	50	CFAA	
O=C1CCCCN1C1CCN(c2nc3ccccc3[nH]2)CC1	270564967	LGJKBOLTYXEEJG-UHFFFAOYSA-N	298.390	2.544	0	50	CFAA	
Cc1ccccc1Cn1ncnc1C[C@H]1CCCOC1	670457433	PCOSMNZBCNOMCE-CQSZACIVSA-N	271.364	2.604	0	50	CFAA	
C[C@@H]1CC[C@H](NC(=O)/C=C/CN(C)C)Cc2ccccc21	1875376705	GCGRIALKNUOHHS-NZJBMZQBSA-N	286.419	2.729	0	50	CFAA	
CCCNC(=O)[C@@H]1[C@H]2CC[C@@]1(c1ccnn1C(C)C)C2	1875393209	JCYALZFFDZZTFH-NOLJZWGESA-N	275.396	2.658	0	50	CFAA	
CCC[C@@H](NC(C)=O)C(=O)Nc1ccc2scnc2c1	952969288	MXISYWIMVOEVCE-LLVKDONJSA-N	291.376	2.540	0	50	CFAA	
COCCC1(CNC[C@H]2CC(C)=NO2)CCCCC1	888095999	OZTNRFRPBUBYQW-CQSZACIVSA-N	268.401	2.728	0	50	CFAA	
CC1CCC(N2CCN(Cc3ccccn3)CC2)CC1	19359875	OIUZRITYGWXAFC-UHFFFAOYSA-N	273.424	2.778	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CCC[C@@H](c3ncon3)C2)c1	1363612710	SUMPTRVIGHNMEZ-CYBMUJFWSA-N	285.347	2.706	0	50	CFAA	
C[C@H](c1nc(-c2ccc(NC(N)=O)cc2)no1)C1CC1	273634145	AZHIIBSTKVVTIR-QMMMGPOBSA-N	272.308	2.741	0	50	CFAA	
C[C@H]1CCCC[C@H]1CNCc1nc(C2CCOCC2)n[nH]1	631213096	ISRFGKWRLACSGK-JSGCOSHPSA-N	292.427	2.615	0	50	CFAA	
CC1(C)[C@H]2CC=C(COC(=O)CCn3cccn3)[C@@H]1C2	170593101	YFYAQRGEFZZLEX-KBPBESRZSA-N	274.364	2.809	0	50	CFAA	
CC(C)[C@@H](NCCOCCN(C)C)c1ccccc1	170676492	YHBFXYKSVVTRAE-MRXNPFEDSA-N	264.413	2.552	0	50	CFAA	
CCOC(=O)c1csc(C[C@@H](C)n2cc(Cl)cn2)n1	171119153	ZSXNAECRLNZHIE-MRVPVSSYSA-N	299.783	2.973	0	50	CFAA	
CCNC(=O)CNCc1cc(Cl)cc(C(F)(F)F)c1	188997977	WOGIQWBSLKSIFF-UHFFFAOYSA-N	294.704	2.585	0	50	CFAA	
O=C(NC1(C(F)(F)F)CCC1)N1CC(CC2CC2)C1	640070408	GQCSAYPDFWCLMR-UHFFFAOYSA-N	276.302	2.913	0	50	CFAA	
CC[C@@H](C(=O)N[C@H](CO)C(C)(C)C)c1ccc(OC)cc1	192584256	VHANICGPNRUUNP-HUUCEWRRSA-N	293.407	2.712	0	50	CFAA	
CN(C1CCC1)S(=O)(=O)c1cccc2c1OC(C)(C)C2	192638070	WWPXKUZLTMXLSM-UHFFFAOYSA-N	295.404	2.573	0	50	CFAA	
CN(CCC(C)(C)C)C(=O)c1cccc(CC(=O)O)c1	649259891	SCHNRXRMAREZJM-UHFFFAOYSA-N	277.364	2.822	0	50	CFAA	
COc1cc(SC)ccc1NCc1cncnc1	194498760	TUHSJFLSFGKFTH-UHFFFAOYSA-N	261.350	2.819	0	50	CFAA	
CC(=O)c1cc(Br)cnc1Br	575624259	WOSGBSBAPGGDKR-UHFFFAOYSA-N	278.931	2.809	0	50	CFAA	
Cc1cnc(-c2cc(F)cc3cccnc23)nc1N	1506429370	XMHQENDLIJXZEC-UHFFFAOYSA-N	254.268	2.722	0	50	CFAA	
Cc1ccc(-c2c(N3CCCC3)cnnc2O)cc1	1506420839	CYTYPRXHOKZZNG-UHFFFAOYSA-N	255.321	2.758	0	50	CFAA	
COC(=O)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529101285	BPFMZDONIWEACI-UONOGXRCSA-N	261.321	2.605	0	50	CFAA	
CN1Cc2cc(-c3ccc4c(n3)CCC4)ccc2C1=O	1875245212	PPDQPWINLYSDLY-UHFFFAOYSA-N	264.328	2.823	0	50	CFAA	
Cc1ccc(S(=O)(=O)NCc2ccccc2)s1	2888897	QQOVBRIXKSFFEK-UHFFFAOYSA-N	267.375	2.535	0	50	CFAA	
CN(Cc1ccc2ncccc2c1)Cc1cncn1C	215325033	CCVNKWJUMBWHRB-UHFFFAOYSA-N	266.348	2.600	0	50	CFAA	
COCc1noc(-c2sc([C@H]3CCCOC3)nc2C)n1	366563157	XNGZEQPWJOHZLW-VIFPVBQESA-N	295.364	2.542	0	50	CFAA	
COc1ccc(CCNc2ccccn2)cc1OC	20549153	YKKPBVNORZKPMX-UHFFFAOYSA-N	258.321	2.753	0	50	CFAA	
N=C1NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S1	18209177	QWNJBVJZSOGVBU-QMMMGPOBSA-N	275.160	2.702	0	50	CFAA	
CCC(CC)CN1CCN(C2CCCC2)[C@@H](CCO)C1	19839709	KIGMJIYOBWCDRE-KRWDZBQOSA-N	282.472	2.734	0	50	CFAA	
COc1ccc(N2CCN([C@@H]3CCC(C)(C)C3)CC2)cn1	1857695410	IRKAAPGFVQWXEE-CQSZACIVSA-N	289.423	2.791	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnn2ccccc12	1857695257	BGXKARKBKBGIKA-MJBXVCDLSA-N	283.375	2.890	0	50	CFAA	
CCn1cnc(Cn2ccnc2-c2cncn2C(C)C)c1	1857723051	VEDQRRKDISTUEG-UHFFFAOYSA-N	284.367	2.592	0	50	CFAA	
CC(C)O[C@H]1C[C@@H](NC(=O)c2cc3c([nH]2)CCCC3)C1	333747320	MRSHZHMEYMPDON-BETUJISGSA-N	276.380	2.579	0	50	CFAA	
Cc1ccc(CN2CCC(Nc3cccnn3)CC2)s1	120288447	GGFWMOQKQDZUGB-UHFFFAOYSA-N	288.420	2.923	0	50	CFAA	
CC[C@@H](c1ccncc1)N(C)C(=O)c1cc2n(n1)CCCC2	449904112	CKVSXXSFDOGBIG-INIZCTEOSA-N	298.390	2.838	0	50	CFAA	
Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)c2nccc(C)c2c1	241774080	RMYABBAABUSDLG-CZUORRHYSA-N	298.386	2.742	0	50	CFAA	
O=C(NCc1cc2ccccc2s1)NC1(CCO)CC1	457978727	DQUCLGKSLYGJPR-UHFFFAOYSA-N	290.388	2.616	0	50	CFAA	
CO[C@@]1(C)C[C@@H](NC(=O)C(C)(C)c2ccccn2)C1(C)C	252483910	FKXWGARFEKNVQU-DYVFJYSZSA-N	290.407	2.679	0	50	CFAA	
C[C@](CN)(NC(=O)c1cc2cc(Cl)ccc2o1)C1CC1	154919514	RKMVVDCEFRFCGU-OAHLLOKOSA-N	292.766	2.943	0	50	CFAA	
Cc1cccc(CN2CCC[C@H]2C(=O)NC2CC2)c1C	121468738	CEALFZPTUDXDFF-INIZCTEOSA-N	272.392	2.546	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1cccc(O)c1	6702114	FCOALAGLFYCVKI-UHFFFAOYSA-N	261.252	2.549	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)CC1=CCCCC1	263499944	KOQCQCZMLCPGPZ-WCQYABFASA-N	265.353	2.589	0	50	CFAA	
COc1ccc(OCCN(C)C[C@@H]2CCCCO2)cc1	66565176	SQZLGXOYWQNKCE-INIZCTEOSA-N	279.380	2.575	0	50	CFAA	
C[C@H](c1nccs1)N(C)Cc1nc(-c2ccco2)no1	65405970	HUCQSBYSGOJZSR-SECBINFHSA-N	290.348	2.979	0	50	CFAA	
Clc1ccc(N2CCC3(CCOCC3)CC2)nn1	71575206	KEEQWBBBXGGESK-UHFFFAOYSA-N	267.760	2.527	0	50	CFAA	
Cn1nc(C2CC2)cc1NC(=O)N[C@@H]1CCC2(CC2)C1	2325799301	JRFPUTSJIGEVDW-LLVKDONJSA-N	274.368	2.752	0	50	CFAA	
C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1CNC(=O)[C@@H]1CC(=O)CC12CCC2	2325824889	UTGSGWOHOJKXLG-WKZARQIDSA-N	275.392	2.544	0	50	CFAA	
Cc1cc(OC(=O)C2CC2)c2c3c(c(=O)oc2c1)CCC3	91109	NZYWBPQZXDCHFX-UHFFFAOYSA-N	284.311	2.906	0	50	CFAA	
O=C(CCc1ccccc1)NCCc1nc2ccccc2[nH]1	98261	IFCOBPUKZRGPNF-UHFFFAOYSA-N	293.370	2.854	0	50	CFAA	
CCc1nc2sc3c(c2c2nnc(C)n12)CCC3	126630	PAMDOAUASDEVQC-UHFFFAOYSA-N	258.350	2.699	0	50	CFAA	
CC(C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1	462893	IDEQZQJZRKOZIL-UHFFFAOYSA-N	294.358	2.873	0	50	CFAA	
CCCNC(=O)NC(=O)c1ccc2ccccc2c1	2496927	VGPTUERVZDYKLH-UHFFFAOYSA-N	256.305	2.689	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1	2541656	XQMKOBSKWGMZQO-ZYHUDNBSSA-N	251.326	2.633	0	50	CFAA	
O=C(Nc1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O	2729472	MGXRBNVANKDOMA-NWDGAFQWSA-N	265.284	2.655	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)c1	2851187	MLNPULVJSAEQQG-JSGCOSHPSA-N	274.364	2.628	0	50	CFAA	
CN1CCC[C@@]2(CCCN2Cc2cccc3cc[nH]c23)C1=O	2356165842	QNZDNNIUVLAEPA-GOSISDBHSA-N	297.402	2.755	0	50	CFAA	
Cc1cc(O[C@H](C)C(=O)NC[C@@H]2CCCO2)ccc1Cl	4870022	NNWHLJFKQXINDP-YPMHNXCESA-N	297.782	2.711	0	50	CFAA	
COc1ccc([C@H]2OC(=O)C=C2Br)cc1	6170527	ZBZWVGNHJHDIEH-LLVKDONJSA-N	269.094	2.572	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)Nc2nccs2)[C@@H](C(=O)O)C1	6727025	DYZZNFOVUNRJNW-UWVGGRQHSA-N	280.349	2.529	0	50	CFAA	
CC[C@H](NC(=O)c1c(Cl)cnn1C)c1ccccc1	6728675	MSJRTGTVZRGYAD-LBPRGKRZSA-N	277.755	2.955	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2ccc(C)cc2C)CC1	6730889	QLZDBZUGNPVNDG-UHFFFAOYSA-N	274.364	2.500	0	50	CFAA	
Cc1ccnc(Nc2nc(C)c3ccccc3n2)n1	9111291	IUZDBKZLSVYSJN-UHFFFAOYSA-N	251.293	2.780	0	50	CFAA	
O[C@]12CCCC[C@H]1CN(Cc1cccc3c1OCO3)CC2	65528749	ASFQNGMXMGVHDQ-YOEHRIQHSA-N	289.375	2.542	0	50	CFAA	
CCOCC(=O)N(Cc1ccccc1)Cc1nccs1	63884014	BBTKSTVYFDGEFC-UHFFFAOYSA-N	290.388	2.708	0	50	CFAA	
Cc1ccc(C[C@]2(C)CCCN2CCC(=O)O)cc1	1605265343	XFGSSTNSFUDQHR-INIZCTEOSA-N	261.365	2.867	0	50	CFAA	
Cc1ccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)s1	20293785	ZEMAHOYXOAHHGN-HNNXBMFYSA-N	296.480	2.581	0	50	CFAA	
c1nc(NCC[C@H]2CCCOC2)cc(N2CCCCC2)n1	65492626	XBMSVAFTPIEIHV-CQSZACIVSA-N	290.411	2.696	0	50	CFAA	
O=C(NC[C@H]1CCCN(CC2CC2)C1)C1CCCCC1	67983036	QMIMYVAKGDNFMH-OAHLLOKOSA-N	278.440	2.805	0	50	CFAA	
Clc1ccccc1O[C@H]1CCN(CCC2OCCO2)C1	125176919	SAKKTNHKPSOQMK-LBPRGKRZSA-N	297.782	2.556	0	50	CFAA	
Cc1n[nH]cc1C1CCN(C[C@@H]2CCC=CO2)CC1	375268753	VEPGTIVWNAERHA-AWEZNQCLSA-N	261.369	2.590	0	50	CFAA	
Cc1cc2nc(CN(C)C[C@H]3CCOC3)[nH]c2cc1C	215475765	TVXOFQDCHTYPRP-CYBMUJFWSA-N	273.380	2.648	0	50	CFAA	
CCN(CC(=O)OC)C(=O)c1cc(C)c(C)cc1Cl	240897336	ISGIWBDXTKWHOS-UHFFFAOYSA-N	283.755	2.592	0	50	CFAA	
C[C@@H](c1cncs1)N(C)Cc1cn(-c2ccccc2)nn1	72169851	XOLMPPSWNASJNF-LBPRGKRZSA-N	299.403	2.917	0	50	CFAA	
Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2C(=O)C1CC=CC1	242048065	VSKBMYTZCIQHCZ-GOOCMWNKSA-N	285.391	2.623	0	50	CFAA	
O=C(NC1(C(=O)O)CCC1)c1cc2c(Cl)cccc2[nH]1	426594771	CLCGMHCBWIDOFT-UHFFFAOYSA-N	292.722	2.558	0	50	CFAA	
CC(C)[C@@H]1C=CCN1C(=O)NCc1ccc2c(c1)OCO2	426444648	QKIJWYOPLGSRBM-ZDUSSCGKSA-N	288.347	2.521	0	50	CFAA	
Cc1cnc(N)nc1N(C)Cc1cccc2cccnc12	91745419	ADMFHZHXPXFZKH-UHFFFAOYSA-N	279.347	2.552	0	50	CFAA	
O=C(Nc1cnns1)N[C@H]1CCCc2ccccc21	95503300	VSZADQQQESATDH-NSHDSACASA-N	274.349	2.737	0	50	CFAA	
C[C@@H]1CN(C2CCCCC2)CC[C@@]1(O)C1CCOCC1	91914569	CLFOBZNQKMSYDH-PBHICJAKSA-N	281.440	2.819	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](CN2CCCCCC2)C1	245856867	OZXZKMGSNLISSF-OWCLPIDISA-N	278.440	2.757	0	50	CFAA	
C=CC(=O)Nc1ccc2c(c1)CCC(=O)N2CC1CC1	863971371	QVMGRNKKMDKJKV-UHFFFAOYSA-N	270.332	2.500	0	50	CFAA	
CC[C@H](C)[C@@H](CO)NC(=O)CCc1c[nH]c2ccccc12	253535934	WDJSFSOPCBRYNX-BLLLJJGKSA-N	288.391	2.624	0	50	CFAA	
Cn1cncc1C(=O)N1CCC[C@@H](C(C)(C)C)CC1	289103544	CGQFRDGFICTJNH-GFCCVEGCSA-N	263.385	2.709	0	50	CFAA	
CC[C@@H](O)Cn1ncnc1-c1cccc(C)c1Cl	822619910	GGFCRYISITYNDT-SNVBAGLBSA-N	265.744	2.678	0	50	CFAA	
Cc1cccnc1C(=O)Nc1ccc2c(c1)C[C@@H](C)O2	822512877	SQCKMNCFDXZLHQ-LLVKDONJSA-N	268.316	2.966	0	50	CFAA	
CC(C)(CN1CCCC1)CN1CCC[C@H](CCCO)C1	828748557	KBXDVRGXCBFXJN-MRXNPFEDSA-N	282.472	2.593	0	50	CFAA	
Cc1ccc(COC(=O)c2cc3c(nc2O)CCC3)cc1	585145895	JLKRTANQYGAZRD-UHFFFAOYSA-N	283.327	2.941	0	50	CFAA	
COc1ccc(Cn2ncnc2-c2ccn(C)c2C)cc1	670467460	PRJXPTLRCBRNDP-UHFFFAOYSA-N	282.347	2.649	0	50	CFAA	
Cc1ccoc1-c1nc(-c2cn(C)nc2C(F)F)no1	1875279054	BRADOUIUSBQIRQ-UHFFFAOYSA-N	280.234	2.976	0	50	CFAA	
O=C(Nc1ccccc1OC[C@H]1C[N@]1CC1CC1)C1CC1	1875380830	BDZSACYKMWMLFR-KUHUBIRLSA-N	286.375	2.508	0	50	CFAA	
C=CC(=O)NC1CCN(c2cccc(C(F)(F)F)c2)CC1	888102390	UGXRFVRNXDOCRY-UHFFFAOYSA-N	298.308	2.976	0	50	CFAA	
CO[C@H]1CCC[C@@H](CC(=O)Nc2ccc(C(C)=O)cn2)C1	280301711	IYMMUEXOYYQMBL-OCCSQVGLSA-N	290.363	2.818	0	50	CFAA	
Cc1noc(C)c1-c1cccc(O[C@H](C)C(=O)O)c1	563439330	UQENOSRLCSUXLL-SNVBAGLBSA-N	261.277	2.810	0	50	CFAA	
Cc1cccc2[nH]c(CN[C@@H]3CCc4n[nH]cc4C3)cc12	657368069	MYGXOAFDDLTADD-CYBMUJFWSA-N	280.375	2.847	0	50	CFAA	
CSc1cccc(CN(C)CC2CCNCC2)c1	67885573	WCNZTQXKPBHWHJ-UHFFFAOYSA-N	264.438	2.840	0	50	CFAA	
CN(C[C@H]1CCc2ccccc21)C(=O)C1(N)CC2(CCC2)C1	659384416	LDWQPNCBCWNJII-OAHLLOKOSA-N	298.430	2.836	0	50	CFAA	
Cc1ccc(CNC(=O)NC[C@@H]2CCC[C@H]3C[C@@H]32)cn1	660354247	JGVWEYAESSPCCI-KKUMJFAQSA-N	273.380	2.625	0	50	CFAA	
Cc1cc(C)n(C(=O)c2c(F)cccc2Cl)n1	13324226	IXWCKNXSZUFZLG-UHFFFAOYSA-N	252.676	2.981	0	50	CFAA	
Cc1ccc(N2C[C@@H](C(=O)NC(C)(C)C)CC2=O)c(C)c1	15465364	RILFBFOKXFJMGB-ZDUSSCGKSA-N	288.391	2.571	0	50	CFAA	
CCOc1ccc2ccccc2c1CNCCN(C)C	19871903	VRTDPGGORKCDBI-UHFFFAOYSA-N	272.392	2.890	0	50	CFAA	
Cn1cccc1C(=O)NCc1cnoc1-c1ccc(F)cc1	169751141	SRDTWTMMJFRXKJ-UHFFFAOYSA-N	299.305	2.749	0	50	CFAA	
Cc1ccc2ncnc(N(C)Cc3c(C)noc3C)c2n1	1857670376	KTVIAEXTCSJWSQ-UHFFFAOYSA-N	283.335	2.574	0	50	CFAA	
COc1nc2ccccc2cc1-c1ccc2nccn2n1	1875250497	GCPLSQNHRZYGEL-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
O=C(O)CCNC(=O)CCCc1csc2ccccc12	238168546	MIRGXLPTCVKHSJ-UHFFFAOYSA-N	291.372	2.815	0	50	CFAA	
C=Cc1ccc(S(=O)(=O)N[C@H](C)c2cccnc2)cc1	240333264	FCNTVFMUGHTFRP-GFCCVEGCSA-N	288.372	2.764	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N3CC[C@@H](N)C3)oc12	132676800	TUPYYKZSVNVURU-GFCCVEGCSA-N	272.348	2.531	0	50	CFAA	
CN(C)c1ncccc1CNc1ncnc2c(F)cccc12	252482888	DPVDKPXJJIBEBH-UHFFFAOYSA-N	297.337	2.842	0	50	CFAA	
CC(=O)N1CCc2cc(-c3cccnc3C)ccc21	1240723579	HCZSXACCYJDZFR-UHFFFAOYSA-N	252.317	2.966	0	50	CFAA	
C[C@H](c1ccccc1Cl)N(C)C(=O)[C@@H]1CC[C@@H](N)C1	227809417	DWCYFNLCZPETNG-IJLUTSLNSA-N	280.799	2.987	0	50	CFAA	
S=C(NC[C@@H]1CCCO1)NC12CC3CC(CC(C3)C1)C2	4602578	PUKFJVVJDONKFK-IXUJDMMCSA-N	294.464	2.598	0	50	CFAA	
CCn1ncc2c1CCC[C@H]2N[C@H](C)Cc1ccccn1	925887164	UAKVIYSMYUIGMO-CZUORRHYSA-N	284.407	2.896	0	50	CFAA	
O=C(Cc1cccs1)Nc1nnc(C(F)(F)F)s1	74054	ZSQSWZBKICKZIC-UHFFFAOYSA-N	293.295	2.800	0	50	CFAA	
COc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1OC	149859	YZIVOOSZLQIMSY-HNNXBMFYSA-N	284.315	2.558	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1	237107	VUWRDFUUSQZNNM-HNNXBMFYSA-N	292.398	2.906	0	50	CFAA	
NC(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)cs2)C1	279322	GOFJKAOHGHUVKU-GFCCVEGCSA-N	287.388	2.512	0	50	CFAA	
COc1cccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)c1	351488	UGOAGCAVPCSLHF-ZNMIVQPWSA-N	293.407	2.698	0	50	CFAA	
C[C@H](NC(=O)NC(=O)Cc1ccccc1)c1ccccc1	438352	GKPKMRUKDCHOHB-ZDUSSCGKSA-N	282.343	2.816	0	50	CFAA	
COC(=O)c1sccc1NC(=O)c1ccc(C)o1	475897	MHMCQYNXOUFOJL-UHFFFAOYSA-N	265.290	2.688	0	50	CFAA	
CCCC(=O)OCC(=O)c1ccc(OCC)cc1	2836043	DUPSBKKDCRFSFP-UHFFFAOYSA-N	250.294	2.611	0	50	CFAA	
CCOc1ccc(Br)cc1[C@@H](O)CC(C)=O	6155871	KDSKUVBWMBVOHM-NSHDSACASA-N	287.153	2.860	0	50	CFAA	
CN(C(=O)c1cccc(Cl)c1)[C@H]1CCCC[C@@H]1O	10543075	HGAIMKSXHQNPOY-STQMWFEESA-N	267.756	2.716	0	50	CFAA	
Cc1cccnc1[C@H](Cc1ccc(F)cc1)C(=O)O	129247564	WNSKXTIFDTXWRL-ZDUSSCGKSA-N	259.280	2.940	0	50	CFAA	
COc1cccc2c(C)cc(N[C@@H]3CCCCNC3=O)nc12	23634085	NVYWVXCPTYOQFJ-CYBMUJFWSA-N	299.374	2.632	0	50	CFAA	
C[C@H]1C[C@H](CNC(=O)[C@@H]2CC=CCC2)C[C@@H](C)O1	252523164	BZNULUISAJFCNM-XJFOESAGSA-N	251.370	2.663	0	50	CFAA	
CC[C@@H](C)NC(=O)C1CCN(Cc2ccccc2F)CC1	20100511	UICMXMJIQPFNHL-CYBMUJFWSA-N	292.398	2.952	0	50	CFAA	
Cc1noc(C(C)(C)NC(=O)[C@H](C)c2cccs2)n1	285119376	YVPMFELINHHFTB-MRVPVSSYSA-N	279.365	2.595	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc(C)c(Cl)c2)n(C)n1	998881	YXEQRMQKGMIEDK-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
C[C@H](NC(N)=O)c1noc([C@@H]2CC[C@@H]3CCCC[C@@H]3C2)n1	253430152	JUXXWMKDJYCJRF-NNYUYHANSA-N	292.383	2.873	0	50	CFAA	
COC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1	4025181	YZZJNADZPANXBT-UHFFFAOYSA-N	296.282	2.517	0	50	CFAA	
Cc1cc(F)cc(-c2ccc(-c3nccn3C)nn2)c1	215942385	DJJKPHQZBLECEN-UHFFFAOYSA-N	268.295	2.992	0	50	CFAA	
COC(=O)[C@@H](C)C(=O)c1cc(Cl)cc(Cl)c1	234524196	OYNMPHQDXGDWTG-LURJTMIESA-N	261.104	2.985	0	50	CFAA	
Cc1cnc(C)c(N2CCC3(CC2)C[C@H]3c2nnc(C)o2)n1	364991284	SNGAHNCQMZJSOO-ZDUSSCGKSA-N	299.378	2.559	0	50	CFAA	
O=C(NC1CC1)N1CCC[C@H](n2cnc3ccccc32)C1	365138221	ANEDGSOSWNCNMS-ZDUSSCGKSA-N	284.363	2.545	0	50	CFAA	
Cc1cc(N2CC[C@@]3(CNc4ccccc43)C2)nc(C)n1	606443589	IQLDMIQYGZDUPE-QGZVFWFLSA-N	280.375	2.667	0	50	CFAA	
Cn1cc(-c2ccc(C(=O)NCc3ccccc3)o2)cn1	32593099	RPXDLRCIGGQVFV-UHFFFAOYSA-N	281.315	2.610	0	50	CFAA	
Cc1nc(CN(C)Cc2cc(-c3ccncc3)no2)co1	72161254	CGWVSGFPCDZAKU-UHFFFAOYSA-N	284.319	2.665	0	50	CFAA	
CCNCCOc1ccc(-c2cc(N)nc3[nH]ccc23)cc1	72143008	FCLGWTOIOAKIDB-UHFFFAOYSA-N	296.374	2.800	0	50	CFAA	
CCc1ccc([C@@H]2CN(c3nnc(C)o3)CCO2)cc1	286150980	AMQDUIXCKKHADL-AWEZNQCLSA-N	273.336	2.518	0	50	CFAA	
CC(C)C1(CNC(=O)NCc2cccc(O)c2)CC1	175593968	UIHSZVHJNXMWEN-UHFFFAOYSA-N	262.353	2.628	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)/C=C/c2ccco2)c2ccccc21	131926739	VZYYABIOKIIQFO-GWJCSSMESA-N	283.283	2.508	0	50	CFAA	
c1ccc2[nH]c(CCCN[C@H]3CCCSC3)nc2c1	131267487	DYVSCZARASJHCH-LBPRGKRZSA-N	275.421	2.981	0	50	CFAA	
O=C(CCc1cccc(Cl)c1)NC[C@@H]1CCCCCN1	222863974	OTXLEZSHLDREPR-HNNXBMFYSA-N	294.826	2.921	0	50	CFAA	
COC[C@]1(O)CCN(Cc2ccc(F)c(C)c2)CC1(C)C	91289620	FGIUQMJCVQYRKM-QGZVFWFLSA-N	295.398	2.744	0	50	CFAA	
CC[C@@H](c1ncnn1C1Cc2ccccc2C1)n1cccn1	91725008	JEAUWMFZDWLHQB-INIZCTEOSA-N	293.374	2.814	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1F	236003169	OKUTYTBQIGTQFN-TXFQPVFDSA-N	289.306	2.596	0	50	CFAA	
CC(=O)c1cc(-c2nc([C@@H]3CCOC3)no2)cs1	96141810	KGZKYTMGLQYZPQ-MRVPVSSYSA-N	264.306	2.505	0	50	CFAA	
OCc1ccc(-c2ncnn2-c2ccc3c(c2)CCC3)o1	97436791	BSONCROAXHCURP-UHFFFAOYSA-N	281.315	2.508	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)c1cc2ccc(C)cc2nc1C	237132398	KVZBXLWIZRAJQN-HNNXBMFYSA-N	297.402	2.676	0	50	CFAA	
Cc1ncncc1C(=O)NC1(c2ccccc2Cl)CC1	534669724	NZVFIQRWPHVVLS-UHFFFAOYSA-N	287.750	2.858	0	50	CFAA	
COc1cc(-c2cccc([C@H](C)N3CCCC3)c2)[nH]c(=N)n1	534590696	PBXNCHMSPVVGIK-LBPRGKRZSA-N	298.390	2.722	0	50	CFAA	
COc1cc(F)c(CNCc2cccc(CO)c2)c(F)c1	1506419145	YKOJFXOGAYXBDF-UHFFFAOYSA-N	293.313	2.756	0	50	CFAA	
Cc1ccc2c(c1)cc(CN(C)Cc1cc[nH]n1)n2C	823708577	VMYHDZLHBCWEBC-UHFFFAOYSA-N	268.364	2.842	0	50	CFAA	
CC(C)(O)Cn1ncnc1-c1csc2c1CCCC2	821528777	AFOZYQWXQBLLFO-UHFFFAOYSA-N	277.393	2.656	0	50	CFAA	
C[C@@H](CN1CCCCCC1)NCCc1nccs1	584903566	MGJNPTOELALGAQ-ZDUSSCGKSA-N	267.442	2.540	0	50	CFAA	
COc1ccc(-c2nnc([C@@H]3CCCOC3)o2)cc1F	886072113	SASPQJSRTSLFRR-SNVBAGLBSA-N	278.283	2.778	0	50	CFAA	
CCOC(=O)c1cc2ccc(Br)cn2c1	72482159	ALWPXYCZMXDKTH-UHFFFAOYSA-N	268.110	2.879	0	50	CFAA	in-vitro
CCN(C)C(=O)[C@@H](C)Nc1cc(C)nc2ccc(F)cc12	276900267	MFHQJHFESBLJOJ-LLVKDONJSA-N	289.354	2.961	0	50	CFAA	
Nc1ccc(-c2cc(OC(F)(F)F)ccc2O)cn1	1244460577	HLKALHQBVMXDTJ-UHFFFAOYSA-N	270.210	2.935	0	50	CFAA	
CO[C@H]1CC[C@@H](NC2CCN(C3CCCCC3)CC2)C1	188806723	WVLNUFGPFOQVIA-WBVHZDCISA-N	280.456	2.941	0	50	CFAA	
C[C@@H](Sc1nnc(O)[nH]1)c1cc(F)ccc1F	194641018	UCRWSPQYWQRWIN-RXMQYKEDSA-N	257.265	2.642	0	50	CFAA	
C=CC(=O)N1CCO[C@H](c2ccccc2C(F)(F)F)C1	791399473	OWMOVTIPSKUSEC-LBPRGKRZSA-N	285.265	2.791	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)C(C)(C)n2cccc2)C1	1506419510	DRDDQYUCTDNYSF-AWEZNQCLSA-N	278.396	2.641	0	50	CFAA	
COc1ccc(Cl)cc1CN(C)CCc1nccn1C	1506421320	GXBWFWGMEIPHSD-UHFFFAOYSA-N	293.798	2.757	0	50	CFAA	
CCc1c(C)nn(C)c1NC(=O)c1cnc2c(c1)CCCC2	1529145440	JDHIYXITZSDAPV-UHFFFAOYSA-N	298.390	2.817	0	50	CFAA	
Cc1nccc(NCCCc2nc3ccc(F)cc3[nH]2)n1	1529189292	KJZCSBZJGZTQCA-UHFFFAOYSA-N	285.326	2.845	0	50	CFAA	
Cc1cc(-c2nnc3n2C[C@H](Cc2ccccc2)C3)no1	1800414146	LHYAWFNHUQFZEO-CYBMUJFWSA-N	280.331	2.657	0	50	CFAA	
COC(=O)c1c(F)ccc2cn(CCCSC)nc12	1615588581	RLNDAZLVENDXDS-UHFFFAOYSA-N	282.340	2.715	0	50	CFAA	
CCn1c(S)nnc1COc1ccccc1Cl	5909227	IUWXNWDFGZNIOI-UHFFFAOYSA-N	269.757	2.819	0	50	CFAA	
CCCCN1C(=O)COc2ccc(NC(=O)CCC)cc21	12295999	FYFNQLBMYQVOFB-UHFFFAOYSA-N	290.363	2.951	0	50	CFAA	
Cc1cnc(Br)c(I)c1	12359398	JRDURDSKNUSNRW-UHFFFAOYSA-N	297.921	2.757	0	50	CFAA	
CC(C)(C)OC(=O)c1cncc(Br)c1	12471614	DINKXUCRJBUQAZ-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	
CC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1	13518875	PBQVLNQWKBNZGK-UHFFFAOYSA-N	285.372	2.771	0	50	CFAA	
O=C(c1coc(COc2ccc(F)cc2)n1)N1CCCC1	14953238	AFLGBUOCZMWXFE-UHFFFAOYSA-N	290.294	2.629	0	50	CFAA	
CSc1ccc(CC(=O)Nc2[nH]nc(C)c2C)cc1	19147316	VRDSWQBWZBCJHL-UHFFFAOYSA-N	275.377	2.930	0	50	CFAA	
OCc1cc(Br)cc(Br)c1	2382619	ZQNSHKZQTZSNTB-UHFFFAOYSA-N	265.932	2.704	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(F)c1	4197667	VIOGDFJFJUBWAY-NXEZZACHSA-N	281.258	2.570	0	50	CFAA	
C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)Cc2c[nH]c3ncccc23)C1	354688466	SEOZNPNROXBDKO-JHJVBQTASA-N	285.391	2.998	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN[C@@H](c2ccccc2)C1	19850515	HRRFJZULVYGVNJ-CYBMUJFWSA-N	262.353	2.568	0	50	CFAA	in-vitro
Cc1cnc(N[C@H]2CC[C@@H](C(F)(F)F)N(C)C2)nc1C	583616838	WNZHYTVYYKYYPJ-QWRGUYRKSA-N	288.317	2.530	0	50	CFAA	
CC(C)(C)c1ccc(C(=O)NC[C@@H]2CCCO2)cc1	255802	TWORYSIVMSFUFY-AWEZNQCLSA-N	261.365	2.893	0	50	CFAA	
COc1cc(NC(=S)NC2CCCC2)cc(OC)c1	305916	PSUVTEOUWWNZMA-UHFFFAOYSA-N	280.393	2.933	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(Cl)o1	252338839	GLIRJSWAKDYESD-BBBLOLIVSA-N	297.738	2.791	0	50	CFAA	
CN1CCC(N(C)Cc2cccc(Cl)c2)CC1	3684240	VGJPCNBWIXJCAM-UHFFFAOYSA-N	252.789	2.866	0	50	CFAA	
Cc1noc(CN2CC[C@@H](C(F)(F)F)C2(C)C)n1	336322073	VPZOYAVDFIVJKE-MRVPVSSYSA-N	263.263	2.541	0	50	CFAA	
N[C@H]1CC[C@H](C(=O)N2CCCC[C@@H]2C2CCC2)CC1	876940704	ZFYYBLXWRNSDCI-RBSFLKMASA-N	264.413	2.685	0	50	CFAA	
CN(CCc1cn[nH]c1)[C@H]1C[C@H](c2ccccc2)C1	2325771911	AZKACFFFUHVYJD-WKILWMFISA-N	255.365	2.830	0	50	CFAA	
Oc1ccccc1C1=NCCNC(C(F)(F)C(F)F)=C1	60983	DVXLJRIMIBFTSS-UHFFFAOYSA-N	288.244	2.569	0	50	CFAA	
CC[C@@H](OC(C)=O)c1ccc(OC(C)=O)c(OC)c1	238667	UVZNQPWBHULVCT-GFCCVEGCSA-N	266.293	2.635	0	50	CFAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2nccs2)cc1	364527	NSJXRIXZTPRVAJ-JTQLQIEISA-N	262.334	2.858	0	50	CFAA	
Cc1ccc(C(=O)NCc2cccnc2)c(Cl)c1	458428	BMQFIUCEQVWWDL-UHFFFAOYSA-N	260.724	2.973	0	50	CFAA	
Cc1cc(C)n(C(=O)c2cccc(Br)c2)n1	497694	YPYDDCIKDMUBPG-UHFFFAOYSA-N	279.137	2.951	0	50	CFAA	
COc1ccc(C)cc1NC(=S)N1C[C@@H](C)O[C@H](C)C1	611416	XGGJRYASQMMAEN-VXGBXAGGSA-N	294.420	2.810	0	50	CFAA	
O=c1c2ccccc2ncn1CCOc1ccc(F)cc1	614072	LEBQVTXTYHOIAJ-UHFFFAOYSA-N	284.290	2.615	0	50	CFAA	
COc1ccc(Cl)cc1S(=O)(=O)NC1CCCC1	1067283	GCJZUQRAEGMHDZ-UHFFFAOYSA-N	289.784	2.570	0	50	CFAA	
O=C(NCCc1ccccc1)c1cc(=O)c2ccccc2o1	1161922	HSCXPCBNVKUKRZ-UHFFFAOYSA-N	293.322	2.766	0	50	CFAA	
Nc1nc2ccccc2n1CCOc1ccc(F)cc1	2575797	DLOUTXSVOGNYMI-UHFFFAOYSA-N	271.295	2.837	0	50	CFAA	
Cn1ncc(Cl)c1C(=O)NCCc1ccc(Cl)cc1	6698955	XCBPQQVJGSYXKL-UHFFFAOYSA-N	298.173	2.699	0	50	CFAA	
Cn1cncc1CN[C@H]1CCSc2ccccc21	112341039	UJCPXFYGJKODKV-ZDUSSCGKSA-N	259.378	2.747	0	50	CFAA	
Cc1nn(C)c2ncnc(N3C[C@@H]4C[C@H]5C[C@H]3C[C@H](C5)C4)c12	102744631	QBPAJHQKRQPNOS-LVEBTZEWSA-N	297.406	2.687	0	50	CFAA	
COc1ccccc1[C@@H]1NCC[C@]2(O)CCCC[C@H]12	8553096	DWFHSNCUMBKUCN-VNQPRFMTSA-N	261.365	2.651	0	50	CFAA	biogenic,in-vitro
CN(C)c1ccc(C(=O)NCCc2cccs2)cc1	8710876	GZGMQXUNPQIVEN-UHFFFAOYSA-N	274.389	2.787	0	50	CFAA	
Fc1ccc(-n2cccn2)c(-c2nnc3ccccn23)c1	20454205	JPDHWEUNXWNTBA-UHFFFAOYSA-N	279.278	2.721	0	50	CFAA	
CC(C)CN1CCN(CC2CCCCC2)[C@@H](CCO)C1	20168320	IFWZSFPOTMYFIJ-KRWDZBQOSA-N	282.472	2.591	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ccc(Cl)c(C(N)=O)c1	22135285	FCWAJWAZUSLBKF-UHFFFAOYSA-N	288.734	3.000	0	50	CFAA	
O=C1CC[C@H](CCNCc2cccc(F)c2)N1CC1CC1	20206311	WMFCFPPAXPYTBI-MRXNPFEDSA-N	290.382	2.706	0	50	CFAA	
CCN1CCN(CCOc2ccc(Cl)c(C)c2C)CC1	20390375	QCMBZSAECQLABP-UHFFFAOYSA-N	296.842	2.973	0	50	CFAA	
Cc1ncn(Cc2nc(-c3ccccc3C)oc2C)n1	67934713	WQXRALAHQMFLLH-UHFFFAOYSA-N	268.320	2.907	0	50	CFAA	
CN(Cc1cccc2ccccc12)c1cc(CCN)ncn1	67981980	VOCRLCIYQLAROL-UHFFFAOYSA-N	292.386	2.767	0	50	CFAA	
C[C@H](Cc1ccccn1)N(C)C1CCSCC1	65370586	IDLDVYLXHRCTIN-GFCCVEGCSA-N	250.411	2.840	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)c2cc3c(cc2N1)OCO3	1062889	PLDRUKCQEKZANB-NSHDSACASA-N	267.284	2.889	0	50	CFAA	
COc1ccccc1-c1nn([C@@H](C)C(=O)N(C)C)cc1C	60203520	USZBHWFIVLEKKB-LBPRGKRZSA-N	287.363	2.516	0	50	CFAA	
Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2n2cccn2)c(O)c1	174054496	DPEWLMWCCITMGA-GJZGRUSLSA-N	299.374	2.811	0	50	CFAA	
Cc1cc(C(=O)NCc2ccn(C3CCCC3)n2)ccn1	331635091	ZWKLOYUCCFHDHY-UHFFFAOYSA-N	284.363	2.632	0	50	CFAA	
Cc1ccc(N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)nn1	72126421	WBDZUUVOYJRANR-FUHWJXTLSA-N	297.402	2.605	0	50	CFAA	
Cc1cc(Cc2noc([C@@H]3COc4ccccc4C3)n2)no1	329733754	QYVPNYNZTLCMKI-LBPRGKRZSA-N	297.314	2.676	0	50	CFAA	
Cc1cc(CN2CCCC[C@H]2CCn2cccn2)on1	215490061	IEHUWKAQKZWKAS-AWEZNQCLSA-N	274.368	2.624	0	50	CFAA	
Fc1ccccc1CO[C@H]1CCCN(Cc2ncc[nH]2)C1	373407301	UEBHBPXTKBTAAM-AWEZNQCLSA-N	289.354	2.730	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](COc2ccccn2)C1	39954471	XVPCQBRLKDMERR-GFCCVEGCSA-N	278.352	2.717	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N3CCC[C@@H]3C(=O)O)cc2c1	237898292	RVXUAJZECWZZPT-OAHLLOKOSA-N	298.342	2.541	0	50	CFAA	
COCCc1ccnc(NC(=O)Cc2ccsc2C)c1	341886299	YHIHYHLOCRWMCJ-UHFFFAOYSA-N	290.388	2.822	0	50	CFAA	
c1ccc(-c2nc(N3CCC4(CCCO4)CC3)no2)cc1	71754773	YAMYNCNXGYFYHV-UHFFFAOYSA-N	285.347	2.886	0	50	CFAA	
Cc1ccc(C(=O)N2CCC3(CCOCC3)CC2)cc1O	71681561	LIABVNLOTQRMKA-UHFFFAOYSA-N	289.375	2.733	0	50	CFAA	
CO[C@@H]1CCN(Cc2ccc(CCC(C)(C)O)cc2)C1	72475017	KJBGHHWBVSQIOW-MRXNPFEDSA-N	277.408	2.611	0	50	CFAA	
Cc1cc(NCCSc2ccccn2)n2nccc2n1	72421893	RNFHKCQFZCYRQN-UHFFFAOYSA-N	285.376	2.637	0	50	CFAA	
Cc1cc(C(=O)N[C@H](C)c2nc(C)sc2C)nc(C)n1	223905916	ICDPITNQKFJAJF-MRVPVSSYSA-N	290.392	2.658	0	50	CFAA	
Oc1n[nH]c2c1cnc1c(C(F)(F)F)cccc12	46085308	YYXJRMJZPSVNPO-UHFFFAOYSA-N	253.183	2.836	0	50	CFAA	
O=C(Cc1ccc(F)c(F)c1)NCCCOC1CCCC1	87210473	RWKDTLQURCYCSW-UHFFFAOYSA-N	297.345	2.973	0	50	CFAA	
CCCN1CCC[C@@]2(CCN(c3ccnc(C)c3)C2)C1=O	91713740	JMCYGXUJRQIYNL-KRWDZBQOSA-N	287.407	2.619	0	50	CFAA	
CCCc1nnc(-c2ccc(N3CCOCC3)cc2)s1	426470809	LMWGYTORJRKELH-UHFFFAOYSA-N	289.404	2.994	0	50	CFAA	
C[C@H](O)CNCCOC(c1ccccc1)c1ccccc1	96026373	UPOYNHPPAYSBAR-HNNXBMFYSA-N	285.387	2.763	0	50	CFAA	
Cn1cc(-c2nc([C@H]3CCOC3)no2)c2ccccc21	96164806	NKBGJPIGTKJBOD-JTQLQIEISA-N	269.304	2.732	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2ncc(F)cc2F)C1	91587160	JDQRSIBRFSFCMD-NSHDSACASA-N	298.333	2.639	0	50	CFAA	
CN[C@]1(c2cccc(OC)c2Cl)CCCCC1=O	96027260	SAXUVFITUZDVNJ-AWEZNQCLSA-N	267.756	2.906	0	50	CFAA	
CN(Cc1cc(-c2ccccn2)no1)C[C@@H]1CCCOC1	244900301	ZZRZVUOMBYYBHG-ZDUSSCGKSA-N	287.363	2.595	0	50	CFAA	
CC(C)C(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]1C	95882820	PNEKCZNQOVAYFM-XJKSGUPXSA-N	261.365	2.805	0	50	CFAA	
Cc1nnc(CN(C)Cc2cccc3cnccc23)o1	668521132	DVIZELTYEMTRSU-UHFFFAOYSA-N	268.320	2.558	0	50	CFAA	
CN(C[C@H]1CC1(C)C)C(=O)c1cccc2c1CCC2=O	584893420	LXLSQGHWUZRJTO-LLVKDONJSA-N	271.360	2.934	0	50	CFAA	
O=C(Nc1ccc([S@](=O)O)cc1)c1ccc(F)cc1	675061471	YGGHPXVTJNVTAO-UHFFFAOYSA-N	279.292	2.659	0	50	CFAA	
CC[C@H](NC(=O)c1cc(C)c(O)c(C)c1)c1ncc(C)[nH]1	584889853	HJCQZUKMTHGBCX-ZDUSSCGKSA-N	287.363	2.922	0	50	CFAA	
COc1cc(-c2cc(O)cc(F)c2)ccc1C(=O)O	65350182	ZLBPDTKPEWKXJZ-UHFFFAOYSA-N	262.236	2.905	0	50	CFAA	in-vitro
O=C(NCCc1ccccc1)c1cc(F)ccc1F	16652500	OYWNSIPLVJBXGX-UHFFFAOYSA-N	261.271	2.937	0	50	CFAA	
C=CC(=O)Nc1ccc(OCCc2ccccc2)nc1	1335860522	OWXUFMZHPFOERO-UHFFFAOYSA-N	268.316	2.828	0	50	CFAA	
CN(CCc1ccc(Cl)cc1)Cc1cnn(C)c1	19794412	GQHLUEAUMRGKLJ-UHFFFAOYSA-N	263.772	2.748	0	50	CFAA	
CC1(CNC2CC(c3cccc(F)c3)C2)OCCCO1	276837856	BWRSCYRWCMWFLT-UHFFFAOYSA-N	279.355	2.814	0	50	CFAA	
Cn1c(C(C)(C)NC(=O)[C@H]2CC2(C)C)nc2ccccc21	186797285	WWQOHKFZGUNOLO-LLVKDONJSA-N	285.391	2.971	0	50	CFAA	
CCSCC[C@@H](C)N(C)c1ncnc2onc(C)c12	170618758	APCNYPSJWDAVKB-SECBINFHSA-N	280.397	2.894	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCC[C@H](c2ccncc2)C1	408522695	LQRAMGYFJOPMMO-AWEZNQCLSA-N	269.348	2.738	0	50	CFAA	
C[C@@H](Cc1cccc(F)c1)N(C)c1ncnc2n[nH]cc12	413442767	DPNWCLSMZBPPPG-JTQLQIEISA-N	285.326	2.559	0	50	CFAA	
O=C(Cc1ccncc1)Nc1ccc2sncc2c1	190491348	RDUMWHQVEAQJCS-UHFFFAOYSA-N	269.329	2.873	0	50	CFAA	
Cc1nc(C(=O)N2CCC(=O)C[C@H]2c2ccccc2)c(C)o1	585087650	CDQSBLFCKPPFRX-HNNXBMFYSA-N	298.342	2.838	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N[C@H]1CCCc2nc[nH]c21	585122599	FTTDYWYVPWLTSK-FMSGJZPZSA-N	273.380	2.730	0	50	CFAA	
COc1ccc(CN[C@H]2C[C@H]3CC[C@H]2C3)c(OC)c1	250368194	AUPUHJGDQMZYNZ-HUBLWGQQSA-N	261.365	2.982	0	50	CFAA	
Cn1nccc1C=Cc1nc2ccc(C(=O)O)cc2s1	1857532234	YYRDSHYGKNBMII-UHFFFAOYSA-N	285.328	2.898	0	50	CFAA	
COc1ccc2c(ccn2CCn2c(C)cc(=O)cc2O)c1	1547208818	YFPARNFQGCJRMG-UHFFFAOYSA-N	298.342	2.526	0	50	CFAA	
Cc1ncc(C(=O)N(C)Cc2cnc(C(C)C)nc2)s1	337704724	AVTDNNOEXPDLTL-UHFFFAOYSA-N	290.392	2.637	0	50	CFAA	
O=C(O)CCN(Cc1ccccc1F)CC1CC1	585090503	WMZKXTWKWYAYLF-UHFFFAOYSA-N	251.301	2.512	0	50	CFAA	
CCCOc1cccc(C(=O)NCc2ccncc2)c1	13282170	ONMUJLFEWHZEBS-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
CCOC(=O)[C@H]1[C@@H](C)C=C[C@H]2CN(c3nccs3)C[C@H]12	1857728031	KKDQXFFUQOAYBM-CYDGBPFRSA-N	292.404	2.581	0	50	CFAA	
CC[C@@H](NCc1ccc(C)nn1)c1ccc2c(c1)OCCO2	414305492	DKEYZYIXDNDQAU-OAHLLOKOSA-N	299.374	2.797	0	50	CFAA	
Cc1ncccc1CNC[C@H](O)[C@H](C)c1ccccc1	657795765	OEVROAYZYSCCJK-DYVFJYSZSA-N	270.376	2.644	0	50	CFAA	
CCc1ccc2occ(C(=O)NCCc3cn[nH]c3)c2c1	554887254	CCSWZIGVTVAXDL-UHFFFAOYSA-N	283.331	2.691	0	50	CFAA	
CC(C)[C@@H](c1ccc(Cl)cc1)c1noc(C(N)=O)n1	904071315	OUXUFDROEQRZHC-JTQLQIEISA-N	279.727	2.610	0	50	CFAA	
O=C(CSc1nc2ccccc2[nH]1)NCc1ccco1	36116	KMYIWFJGYPZLSF-UHFFFAOYSA-N	287.344	2.564	0	50	CFAA	
CCS[C@@H]1CCC[C@H]1NCC(=O)NCc1ccccc1	233838689	SLAACSBZTKIVHG-HUUCEWRRSA-N	292.448	2.567	0	50	CFAA	
Cn1cnnc1SCC(=O)Nc1cccc2ccccc12	34232	OQVSMAGBJADGFC-UHFFFAOYSA-N	298.371	2.699	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)NC[C@H]1CCCO1	61372	LEHZJBIFOVUGTP-CYBMUJFWSA-N	286.331	2.559	0	50	CFAA	
CC(=O)OC1CCN(c2nc(C(F)F)cs2)CC1	2325758226	JHABTQOQYAIZRB-UHFFFAOYSA-N	276.308	2.613	0	50	CFAA	
CCOC(=O)c1nnc2c(-c3ccccc3)c(C)nn2c1C	88421	YSEJDRCVVAKWSH-UHFFFAOYSA-N	296.330	2.585	0	50	CFAA	
CC[C@]1(C)N(O)C(C)(C)C(c2ccc(OC)cc2)=[N+]1[O-]	269121	NFUGMFDXKUUIQJ-HNNXBMFYSA-N	278.352	2.604	0	50	CFAA	
COc1ccc(C)cc1NS(=O)(=O)c1cccs1	249387	UBIQXAQHJUEMTA-UHFFFAOYSA-N	283.374	2.866	0	50	CFAA	
Cc1cc(Cl)ccc1S(=O)(=O)Nc1ccccn1	367660	PWGMGNLUANRADE-UHFFFAOYSA-N	282.752	2.844	0	50	CFAA	
c1cncc(-c2nnc3sc(Cc4cccs4)nn23)c1	538831	QJPLXCYHVCRFDE-UHFFFAOYSA-N	299.384	2.900	0	50	CFAA	
Cc1ccc(Cl)c(OCCOCCN(C)C)c1	2822722	XKQLEIRWAUZZRA-UHFFFAOYSA-N	257.761	2.605	0	50	CFAA	
CC(C)CNS(=O)(=O)c1ccc2ccccc2c1	2825819	AWZXZHVJCJVLGU-UHFFFAOYSA-N	263.362	2.774	0	50	CFAA	
CCCOc1ccc(C(=O)NCc2ccco2)cc1	2982755	ONLKGPCWWPCKGT-UHFFFAOYSA-N	259.305	2.998	0	50	CFAA	
O[C@]1(c2ccccc2)N=C(Cl)Oc2ccccc21	3091452	YMQNFDYKAHULHM-AWEZNQCLSA-N	259.692	2.867	0	50	CFAA	
COc1cc([C@H]2CCCCN2)cc(OC)c1OC	3734425	HRAOJJIYIBNNGJ-LLVKDONJSA-N	251.326	2.527	0	50	CFAA	
CCCC[C@H](CC)n1nc(O)c2c(C)cc(=O)[nH]c21	6355412	FNLOXIMAHQSOEW-JTQLQIEISA-N	263.341	2.880	0	50	CFAA	
CC/C=C/CC(=O)N(Cc1ccccc1)C[C@H](C)CO	55385642	FPFWWFXFPICEHU-DRDHIDPGSA-N	275.392	3.000	0	50	CFAA	
CCCc1cn(C2CCN(C[C@H](C)CC)CC2)nn1	55270717	BJVZLKSONDJUSP-CYBMUJFWSA-N	264.417	2.914	0	50	CFAA	
C[C@H](CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C)n1cccc1	248101013	DWKVCBYVJXQVEZ-BZUAXINKSA-N	289.423	2.524	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)N2C[C@@H](CO)C[C@@H](C)C2)CC(C)(C)C1	421960357	GDXUXSUVQYDSIP-LJISPDSOSA-N	281.440	2.926	0	50	CFAA	
CCOCCC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1	67654743	CWYQRSXZABVNDJ-AWEZNQCLSA-N	297.782	2.667	0	50	CFAA	
OCCc1ccc(-c2cccc3c2CCNC3)cc1	72169612	VFHHQSBWMLHQIN-UHFFFAOYSA-N	253.345	2.534	0	50	CFAA	
CCOC(=O)N[C@@H](Cc1ccccc1)c1csc(N)n1	141214268	KSNYHBMHHCLOFY-NSHDSACASA-N	291.376	2.755	0	50	CFAA	
CC(C)N(C)C(=O)NCCc1ccc2[nH]ccc2c1	252507649	WQPHGMREBFAZDK-UHFFFAOYSA-N	259.353	2.760	0	50	CFAA	
COCc1cccc(C(=O)O[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)c1	252504999	HQYSBURLVMBORY-RBSFLKMASA-N	290.359	2.803	0	50	CFAA	
Cn1ccc2c(-c3ncc(C(=O)O)cc3Cl)ccnc21	77353508	NTRDWZVFOCTKFE-UHFFFAOYSA-N	287.706	2.987	0	50	CFAA	
O=C(O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1	15579	SZWKSGNRSHBSNP-CQSZACIVSA-N	284.359	2.926	0	50	CFAA	biogenic
CC(C)(C)n1cc(CNc2cccc3c2OCCC3)nn1	365164672	BIZRQUIUIXJTSQ-UHFFFAOYSA-N	286.379	2.970	0	50	CFAA	
CC(C)n1cc(C(=O)NCc2ccc3c(c2)CCCO3)cn1	77472288	LBANBYGBXMLYAB-UHFFFAOYSA-N	299.374	2.719	0	50	CFAA	
Cc1ncc(NC(=O)CCOc2ccccc2)s1	337287373	HHCANYIOKNQNTO-UHFFFAOYSA-N	262.334	2.859	0	50	CFAA	
CC(C)COc1ccc(NC(=O)N2CC(C)C2)cn1	332459936	PGHNJDSRZHNLCJ-UHFFFAOYSA-N	263.341	2.600	0	50	CFAA	
c1ccc2[nH]c(N3CCC(OCC4CC4)CC3)nc2c1	372372434	GQEWZLNBTVPBLK-UHFFFAOYSA-N	271.364	2.958	0	50	CFAA	
COc1ncccc1-c1nc(Br)cs1	214466367	HIZFLXSWFIUNDK-UHFFFAOYSA-N	271.139	2.976	0	50	CFAA	
C[C@H]1CC(CCN2CCC[C@@H]2C(=O)O)C[C@H](C)C1	237681467	WLTMLKTWOUDLGH-YRGRVCCFSA-N	253.386	2.998	0	50	CFAA	
O=C([C@H]1C[C@]12CCNC2)N1CCCC2(CCCCC2)CC1	335054899	PGWPOACVVCQGLP-QAPCUYQASA-N	290.451	2.949	0	50	CFAA	
COCCN(C(=O)c1occc1C(C)C)[C@H]1CCO[C@@H]1C	240333675	FERNHVSNEAPVKE-OCCSQVGLSA-N	295.379	2.669	0	50	CFAA	
O=C(NCCF)N[C@@H]1CCCC[C@H]1c1ccccc1	426387861	LIRVAZNLZMYWKV-UONOGXRCSA-N	264.344	2.982	0	50	CFAA	
Cc1ccc(N[C@@H]2CCNC2=O)c(OCc2ccccc2)c1	179043027	NEGVCRDYYBAJDN-MRXNPFEDSA-N	296.370	2.874	0	50	CFAA	
COCc1cc(=O)[nH]c(Nc2ccc(C)c(Cl)c2)n1	41597741	DJQUWCWOQXSYGW-UHFFFAOYSA-N	279.727	2.622	0	50	CFAA	
Cc1ccccc1NC(=O)c1cnc2c[nH]nc2c1	1135498432	FDTYCYVORKQGRI-UHFFFAOYSA-N	252.277	2.519	0	50	CFAA	
C[C@@H](NC(=O)CC1CC(C)(C)NC(C)(C)C1)c1cnc[nH]1	426541657	UWGQCPXYJUAHKL-LLVKDONJSA-N	292.427	2.534	0	50	CFAA	
C[C@@H](CNC(=O)c1cccs1)OC(=O)c1cccs1	230138585	BFBICKZCUVRDCP-VIFPVBQESA-N	295.385	2.785	0	50	CFAA	
CCCCNC[C@H]1COc2ccc(Cl)cc2C1=O	96026806	MLLXSFBWYRJPEQ-JTQLQIEISA-N	267.756	2.921	0	50	CFAA	
c1ccc(Cn2c[n+](CCCOc3ccccc3)cn2)cc1	230519539	UUABGAHWIFLUDC-UHFFFAOYSA-N	294.378	2.688	0	50	CFAA	
CCSC1=NC(N)=NC(C)(C)N1c1ccccc1	96026616	MOBGUKGYXFJWHG-UHFFFAOYSA-N	262.382	2.667	0	50	CFAA	
COc1cc(Cl)cc(I)c1	91251989	YSMMJFMXTGLVTM-UHFFFAOYSA-N	268.481	2.953	0	50	CFAA	
Cc1cc(C)cc(N2CCN(c3ccnc(C)c3)CC2=O)c1	95526739	UUJCTEKPECYACE-UHFFFAOYSA-N	295.386	2.860	0	50	CFAA	
COc1cccc(Cn2nc(C)nc2CSC)c1	95500668	QUZNVFQSOMIVQQ-UHFFFAOYSA-N	263.366	2.506	0	50	CFAA	
C[C@@H]1CCCCN1C1CN(CCCc2cccnc2)C1	243885600	AATLNKPWDJNZCC-OAHLLOKOSA-N	273.424	2.573	0	50	CFAA	
COC(=O)c1ccc2c(Br)ccnc2c1	238406871	LYFJUUKVLPYPLD-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
CCOC(=S)Sc1cccc2c1C[C@H](C(=O)OC)C2	390822875	MIAUXXNXJINMDA-SNVBAGLBSA-N	296.413	2.988	0	50	CFAA	
Cc1ccc([C@@H](C)NS(=O)(=O)CC2CCCC2)cn1	825191330	ZHNUMYVUHVQOQX-GFCCVEGCSA-N	282.409	2.561	0	50	CFAA	
CCCS(=O)(=O)N[C@H](CC)c1nc2ccc(C)cc2[nH]1	822993557	QFAQIZHQCJCROK-LLVKDONJSA-N	295.408	2.652	0	50	CFAA	
COc1ccc(CCN(C)C(=O)[C@@H]2CC2(C)C)cc1OC	824547293	YBBFIZKDXFCQHR-ZDUSSCGKSA-N	291.391	2.751	0	50	CFAA	
Clc1cccc(OC2CN(C[C@@H]3CCCO3)C2)c1	584897112	VCZROAZEDOVRHY-ZDUSSCGKSA-N	267.756	2.582	0	50	CFAA	
Oc1cc(F)cc(CNc2cccc3c2OCC[C@@H]3O)c1	185630652	UGMUOZLCDWGYEW-HNNXBMFYSA-N	289.306	2.959	0	50	CFAA	
CC(C)c1cc(-c2nc(C3C[C@@H]4CC[C@H](C3)N4)no2)on1	871796437	USMZXDQQUWSOHY-FGWVZKOKSA-N	288.351	2.846	0	50	CFAA	
CC(C)c1noc(N2CC[C@@]3(COC(C)(C)C3)C2)n1	1875306404	DSWBIOLNCNHSEL-AWEZNQCLSA-N	265.357	2.588	0	50	CFAA	
CN(Cc1ccccc1N1CCCC1)C(=O)C12CC1C2	1875362278	YQZFUBZBPBHAKU-UHFFFAOYSA-N	270.376	2.655	0	50	CFAA	
CC1=NO[C@@](C)(c2nc(CC(C)C)nn2-c2cccnc2)C1	952971127	IQBJSTUOIMCWEL-MRXNPFEDSA-N	299.378	2.872	0	50	CFAA	
COc1ncc(CNC[C@]2(c3ccccc3)CC2(C)C)cn1	952968895	OQMBONANIBVDMV-SFHVURJKSA-N	297.402	2.943	0	50	CFAA	
Cc1cc([C@@H](NC(=O)c2cnc[nH]2)C2CC2)ccc1F	270416001	MVKDUAHLUTXBGA-AWEZNQCLSA-N	273.311	2.738	0	50	CFAA	
C[C@H]1CCCC[C@@H]1CC(=O)Nc1n[nH]c2c1COCC2	899257930	WHXYKZXABODHAC-WDEREUQCSA-N	277.368	2.637	0	50	CFAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2ccn[nH]2)C1	245387310	WFGSCKDEJAKKDW-IGQOVBAYSA-N	273.380	2.552	0	50	CFAA	
CN1C(=O)N(C[C@H]2C[C@H]3C=C[C@H]2C3)C(=O)[C@H]1c1ccccc1	1334413303	ZLBYGTQBPTVTAU-ARLBYUKCSA-N	296.370	2.834	0	50	CFAA	
CCCn1cc(CNC(=O)/C=C/c2ccccc2)c(C)n1	1775992724	UJOPCXLKSVIJGR-MDZDMXLPSA-N	283.375	2.931	0	50	CFAA	
COC[C@@H]1CCC[C@@H]1NC(=O)Cc1c(F)cccc1Cl	1074579227	GJWJLYCHOCTDBO-HZMBPMFUSA-N	299.773	2.953	0	50	CFAA	
C[C@H](N[C@@H]1CCC[C@H]1c1ccccc1)c1nnnn1C1CC1	277827649	RGSCNUNXDFODOW-VBNZEHGJSA-N	297.406	2.995	0	50	CFAA	
CNC(=O)CC1CCN(C[C@H]2C(C)=CCC[C@@H]2C)CC1	170604349	XFFCTUFNVLGGLL-HOCLYGCPSA-N	278.440	2.827	0	50	CFAA	
CCOc1cc(N2CCC=C(c3cccnc3)C2)ncn1	408522535	BBUSWSCMXCIUCB-UHFFFAOYSA-N	282.347	2.564	0	50	CFAA	
O=C1CCC(=O)N1CCSCc1ccccc1Cl	188491381	OPQOJZIHDHJNJV-UHFFFAOYSA-N	283.780	2.722	0	50	CFAA	
Cc1nc(CNc2ccc3c(c2)CCCC(=O)N3)[nH]c1C	563441341	WGNSDGDECSCCRU-UHFFFAOYSA-N	284.363	2.913	0	50	CFAA	
CSc1cc(C(=O)NCCc2ccccn2)c(C)o1	585099559	WHDFFMXEKFYIQD-UHFFFAOYSA-N	276.361	2.677	0	50	CFAA	
CCC(=O)N(C)Cc1nc2ccc(C(F)(F)F)cc2[nH]1	585138035	JDNLAGSYRJIKEW-UHFFFAOYSA-N	285.269	2.950	0	50	CFAA	
CO[C@H](C)C(=O)Nc1c(C)cnn1Cc1cccc(C)c1	1529190249	GSMVNMWMJNKSCP-CYBMUJFWSA-N	287.363	2.522	0	50	CFAA	
O=C(O)c1cccc(Nc2nc(Cl)nc(Cl)n2)c1	2527925	WQKKRBIBVKBSPV-UHFFFAOYSA-N	285.090	2.620	0	50	CFAA	in-vitro
COc1cccc(-c2nccn2CCC(C)(C)O)c1F	1857678906	CQIZHJRWCNCXBZ-UHFFFAOYSA-N	278.327	2.859	0	50	CFAA	
O=C(c1ccnc2ccsc12)N1C[C@H]2CSC[C@H]2C1	1875276251	PLYIBHDKDQMNLH-AOOOYVTPSA-N	290.413	2.731	0	50	CFAA	
CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)O	34099910	TWMRLCPQQCHIBH-GFCCVEGCSA-N	264.321	2.662	0	50	CFAA	in-vitro
C[C@@]12C[C@@H]1CN(Cc1cccc(Cn3cccn3)c1)C2	1772805724	RIQWLRHDEHLQDU-SJORKVTESA-N	267.376	2.773	0	50	CFAA	
O=C(O)CCn1ccc2ccc(Br)cc21	11731175	NVTYUOXPAYRYJT-UHFFFAOYSA-N	268.110	2.879	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C[C@@H](O)COCc1ccccc1F	12540813	AXBWTBDQEIFRII-IJEWVQPXSA-N	295.398	2.966	0	50	CFAA	
Fc1ccccc1OCCSc1ncnc2nc[nH]c12	13544418	BRCQTXJCGQGNDZ-UHFFFAOYSA-N	290.323	2.663	0	50	CFAA	biogenic
CCCc1cc(C(=O)NC2=NCCS2)cs1	16605876	XWMYGKFPAJVPHM-UHFFFAOYSA-N	254.380	2.533	0	50	CFAA	
NC(=O)CN[C@@H]1CCCCC[C@H]1c1ccc(Cl)cc1	368501293	AKZAJGRVEILFQG-UONOGXRCSA-N	280.799	2.831	0	50	CFAA	
O=C(CC1CC1)N1CCC[C@@H](Nc2ccccc2)C1	164016981	VPFDEHDZCSEJSW-OAHLLOKOSA-N	258.365	2.890	0	50	CFAA	
CC(C)c1nccnc1NC(=O)c1nn(C)c2ccccc12	906426392	MEJFZZWAKLAQEE-UHFFFAOYSA-N	295.346	2.739	0	50	CFAA	
CN(CCc1ccccc1)C[C@H](O)c1ccccc1	213392	FQAPRQPZGXEXHX-KRWDZBQOSA-N	255.361	2.895	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N[C@H](C)[C@H]2CCCO2)c1	609560	LCVYOUBPEWAPMP-QMTHXVAHSA-N	276.336	2.578	0	50	CFAA	
COc1ccccc1NC(=O)CN1C[C@H](C)C[C@@H](C)C1	7811622	ZGDBLSGTBLBMDU-CHWSQXEVSA-N	276.380	2.612	0	50	CFAA	
COc1cc(CN2CCCC[C@H]2[C@@H](C)N)ccc1C	261950878	FYCOWUFFGMNIPM-HIFRSBDPSA-N	262.397	2.705	0	50	CFAA	
N=[S@@]1(=O)CCN(C[C@@H]2CC23CC3)c2ccccc21	2325771790	QGCJMCBORHTXGT-BBATYDOGSA-N	262.378	2.712	0	50	CFAA	
O=C(CCn1cccc1)N1CCCC[C@@H]1C1CCOCC1	2325810524	PHHGPIGKWSGBBA-MRXNPFEDSA-N	290.407	2.686	0	50	CFAA	
C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3cccs3)N2C1	2325864379	NHKJVRYYZJTIIQ-IJLUTSLNSA-N	263.410	2.869	0	50	CFAA	
COc1ccc(CNC(=O)CCc2ccccc2)cc1OC	312267	ISTSYQNTHIFJEA-UHFFFAOYSA-N	299.370	2.953	0	50	CFAA	
COc1ccc(CCC(=O)NCCc2ccccc2)cc1	405535	YAZTZNJULZARRN-UHFFFAOYSA-N	283.371	2.987	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N1CCCCC1	453635	ZVWOYOPADOIVIU-UHFFFAOYSA-N	253.729	2.975	0	50	CFAA	
c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1	527169	NTJAHJNZTGHMTR-UHFFFAOYSA-N	258.262	2.706	0	50	CFAA	
O=C1NCCCC[C@@H]1NC1CCC(c2ccccc2)CC1	4022549	RREHWQZQQPUIRS-JCYILVPMSA-N	286.419	2.971	0	50	CFAA	
CCOc1ccccc1OCCn1nc2ccccc2n1	6390618	PFXZPWIHLVKRBB-UHFFFAOYSA-N	283.331	2.909	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(F)ccc2F)C1	6741361	WKLHSGBXSORQNV-NXEZZACHSA-N	289.347	2.631	0	50	CFAA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(c1nc(C)nc3sccc13)C2	102089678	CWFQYMFRVFQRGH-PJXYFTJBSA-N	289.404	2.861	0	50	CFAA	
Cc1cccc(C)c1OCCN(C)C[C@H]1CCOC1	178363871	LLZXZZHUVYZZGJ-OAHLLOKOSA-N	263.381	2.651	0	50	CFAA	
O=C(Cn1ccc2ccc(F)cc21)Nc1ccccn1	20722491	KTRVXYQUMMHWCM-UHFFFAOYSA-N	269.279	2.814	0	50	CFAA	
O=C(NCc1ccccn1)c1nc2ccccc2s1	22500754	MWKLYNQHZHUCQK-UHFFFAOYSA-N	269.329	2.621	0	50	CFAA	
CC[C@@H](c1ccccc1)n1c(Cc2cccnc2)n[nH]c1=O	67742557	OBUNVNLYIXWQSN-HNNXBMFYSA-N	294.358	2.557	0	50	CFAA	
O=C(c1cn2c(n1)CCCC2)N1CCc2cc(F)ccc2C1	252500538	SXKWQGHWJMCAQK-UHFFFAOYSA-N	299.349	2.557	0	50	CFAA	
O=C(NCCCOC1CCCCC1)c1cscn1	62663208	HCKLEYKLKCULDN-UHFFFAOYSA-N	268.382	2.612	0	50	CFAA	
Cc1nc2ccc(CN3CCn4cncc4C3)cc2s1	356305247	YPUJPIRCXIKGLX-UHFFFAOYSA-N	284.388	2.817	0	50	CFAA	
Cc1noc(CCCC(=O)N2Cc3ccccc3[C@@H]2C)n1	331407603	BMWIQLOOYXLGCP-NSHDSACASA-N	285.347	2.804	0	50	CFAA	
CO[C@H]1CCCN(C(=O)NCCc2ccc(C)cc2C)C1	76557333	FFKRQMITTKUKHT-INIZCTEOSA-N	290.407	2.666	0	50	CFAA	
CC(=O)O[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1	210132655	HONUIJYJMHZWAO-CABCVRRESA-N	291.347	2.787	0	50	CFAA	
Cc1noc([C@@H]2CC[C@H](CNC[C@@H]3CC=CCC3)O2)n1	331642647	XPXYUHUFABECJJ-MCIONIFRSA-N	277.368	2.544	0	50	CFAA	
CCSCCNc1cc(C)nc2cc(C)nn12	72456609	MWGMUXZHZHWWHU-UHFFFAOYSA-N	250.371	2.511	0	50	CFAA	
Cc1ccc(CCC(=O)N2CC[C@H](N)C(C)(C)C2)c(C)c1	262069048	SGIWGKWBJMEFDB-INIZCTEOSA-N	288.435	2.822	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1Cc2ccccc21	262125984	KZOKVHSKIFWPMS-HNKHHVNMSA-N	299.370	2.571	0	50	CFAA	
CC(C)c1nccc(N2CCC[C@H](OCC3CC3)C2)n1	373599773	ZILZHIPORJENCL-AWEZNQCLSA-N	275.396	2.995	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NC(=O)c1ccc2ccccc2n1	219656621	CEGBVNDNOREGHD-AWEZNQCLSA-N	294.358	2.640	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)c2ccccc2)CC12CCOCC2	334817605	NHYMGOWYHUVJTD-HNNXBMFYSA-N	273.376	2.964	0	50	CFAA	
CC1CCC(N2CCN(C(=O)[C@@H]3CC34CC4)CC2)CC1	334978111	XTECLYPZELPMHA-NRXISQOPSA-N	276.424	2.509	0	50	CFAA	
C[C@@H]1c2ccsc2CCN1C(=O)c1csc(O)n1	335770195	APWJYNMDJNEFQS-SSDOTTSWSA-N	280.374	2.670	0	50	CFAA	
CC(=O)NCCn1ccnc1-c1ccc(Cl)c(Cl)c1	71750764	UYDRHUXLGVJQRY-UHFFFAOYSA-N	298.173	2.993	0	50	CFAA	
CN(C)CCN(C)Cc1ccc2cccc(Cl)c2n1	218830980	JYGRSOKJOBYAIB-UHFFFAOYSA-N	277.799	2.882	0	50	CFAA	
CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccnn1C	223246078	UOWSTSPZSYDZMM-AWEZNQCLSA-N	296.374	2.711	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c1OC	43157556	ALDVPIHLUBBLNN-KMFMINBZSA-N	291.391	2.660	0	50	CFAA	
CC1(C)CN(Cc2cncs2)C[C@H](C(F)(F)F)O1	292751032	IKVMULOUZURDNM-SECBINFHSA-N	280.315	2.685	0	50	CFAA	
CC(=O)N1CCCc2cc(C[C@H]3CCCO3)ccc21	91505280	OAEGOBSWVDUVCF-OAHLLOKOSA-N	259.349	2.707	0	50	CFAA	
C[C@@H]1C=CC[C@@H]2C(=O)N(c3cc(Cl)ccc3O)C(=O)[C@H]21	239121166	JKYGQEBBBWTAHT-DVYJOKAKSA-N	291.734	2.747	0	50	CFAA	
Cc1ncsc1CCN(C)c1cc(C2CC2)ncn1	91493928	CHRUGINPDFWAJF-UHFFFAOYSA-N	274.393	2.798	0	50	CFAA	
O=C1[C@H]2[C@H](C(=O)N1C1CCCCC1)[C@H]1C=C[C@H]2C12CC2	239412335	SOLCOTTVCGROPN-AAVRWANBSA-N	271.360	2.516	0	50	CFAA	
O=C(Nc1cccnc1Cl)N1CCC(F)(F)CC1	96133128	SHGJTAFRVRKJSN-UHFFFAOYSA-N	275.686	2.998	0	50	CFAA	
Cc1c(CN2CCC[C@H](C(F)(F)F)C2)cnn1C	268917698	VPAPBCWBZVWOHD-NSHDSACASA-N	261.291	2.503	0	50	CFAA	
CCCn1nccc1C(=O)N[C@H](c1cccnc1)C(C)C	534587202	ZEDCLDXYERYHQK-HNNXBMFYSA-N	286.379	2.815	0	50	CFAA	
C[C@@H]1Cc2cc(C(=O)N(C)C3CCSCC3)ccc2O1	299770201	QFZYMVWYLOTSRF-LLVKDONJSA-N	291.416	2.978	0	50	CFAA	
Cc1ccccc1CN(CCn1cccn1)C[C@H]1CCCO1	299766935	DXMOXOPJPNBYDP-GOSISDBHSA-N	299.418	2.873	0	50	CFAA	
CCCCNC(=O)NC[C@@]1(N)C[C@@H](C)CC(C)(C)C1	725255231	WVVHYQDVTBQJFE-SWLSCSKDSA-N	269.433	2.629	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)N2CCCCCCC2)CCN1C	585139222	HLDKZWILETZWTJ-KBPBESRZSA-N	252.402	2.509	0	50	CFAA	
CC(C)n1cc(CN(C)CCCn2cccc2)cn1	670470311	ZSLCWCKHPPBOQU-UHFFFAOYSA-N	260.385	2.788	0	50	CFAA	
Cc1c[nH]c(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)n1	1875356683	QCIUHQOLZULZNB-UHFFFAOYSA-N	295.346	2.773	0	50	CFAA	
O=C(N[C@@]12C=C[C@@H](CC1)C2)c1noc2c1CC(F)(F)CC2	1875312769	UIDOERFZZIZHKR-XPTSAGLGSA-N	294.301	2.637	0	50	CFAA	
CN(Cc1cccc(Cl)c1)[C@@H](C(=O)O)C1CCOCC1	1875283025	BRWVNZSUZLABCC-CQSZACIVSA-N	297.782	2.652	0	50	CFAA	
COc1c(Br)cc(N)cc1Br	36969917	UKRJDZBIXJWPJM-UHFFFAOYSA-N	280.947	2.802	0	50	CFAA	in-vitro
CNC(=O)c1ccc2cc(Br)ccc2c1	75629607	HPUCFMPIKISIIO-UHFFFAOYSA-N	264.122	2.962	0	50	CFAA	in-vitro
Cc1cnoc1NC(=O)Cc1nc(-c2ccco2)oc1C	170605775	ZTTPQLRPHKJYCW-UHFFFAOYSA-N	287.275	2.721	0	50	CFAA	
Cc1ccc(OCCNC(=O)c2cn[nH]c2C(C)C)cc1	189004877	OKYAHXAZMAGSGT-UHFFFAOYSA-N	287.363	2.650	0	50	CFAA	
Cc1noc(C)c1Cc1nc(-c2ccc(N(C)C)cc2)no1	225556177	PPZRIEYXVBQNCD-UHFFFAOYSA-N	298.346	2.998	0	50	CFAA	
Cc1ccc(CCCNc2nccnc2N(C)C)cc1	1704300981	DOIZKGKXCAHEHA-UHFFFAOYSA-N	270.380	2.896	0	50	CFAA	
CC1(C)CCc2nnc(Cc3ccc(F)cc3)n2C1	1616038253	JFDNJCWWNXWPGX-UHFFFAOYSA-N	259.328	2.980	0	50	CFAA	
CCN1CCC(NC(=O)CCC2CCCC2)CC1	16603555	FTASNJQJRMVAKU-UHFFFAOYSA-N	252.402	2.557	0	50	CFAA	
CN(CC[C@H]1CCCCO1)c1nncc(-c2ccccc2)n1	12303248	ACTYVUSRSBSMRH-OAHLLOKOSA-N	298.390	2.934	0	50	CFAA	
CC(C)(C)CN1C[C@H](NC(=O)C2(C)CCCCC2)CC1=O	12459261	KBPNPYNUGSORJI-CYBMUJFWSA-N	294.439	2.720	0	50	CFAA	
CCN1CCC(NC(=O)CCCc2ccccc2)CC1	16604166	BNXPKUPHJZHOKW-UHFFFAOYSA-N	274.408	2.610	0	50	CFAA	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1C=O	2578548	VPJYMMSHBAEVOX-UHFFFAOYSA-N	296.120	2.920	0	50	CFAA	in-vitro
CSC(C)(C)CNc1cc(N[C@H]2CCCOC2)ncn1	328626585	FFMYPSUHCHBPDY-NSHDSACASA-N	296.440	2.621	0	50	CFAA	
C[C@@H]1CCC[C@H]1OC[C@@H](O)CN1CCc2ccccc2C1	12414211	KSIMRCJXVNOUTP-FHLIZLRMSA-N	289.419	2.611	0	50	CFAA	
C/C(=C\c1ccc(C)cc1)C(=O)N[C@@H](C)c1nn(C)cc1O	1653244337	CTEULNHIHVKZJO-SRXBQZRASA-N	299.374	2.715	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1F	6729288	YZCFAKAQHJXNFE-ZYHUDNBSSA-N	271.357	2.683	0	50	CFAA	
O=C(CC[C@@H]1CCCN1)N[C@@H]1C[C@@H]1C1CCCCC1	170055378	HKWZAZBROPAYQG-RRFJBIMHSA-N	264.413	2.604	0	50	CFAA	
Cc1cc(C)cc(CN2CCC3(CCNCC3)C2)c1	67588906	ZWTCUEHKIVKJLX-UHFFFAOYSA-N	258.409	2.879	0	50	CFAA	
Cc1c(F)cccc1NS(=O)(=O)c1cccs1	1426309	DBQMPTWUDUNZBX-UHFFFAOYSA-N	271.338	2.996	0	50	CFAA	
FC(F)c1cc(N2CCCN(C3CCCC3)CC2)ncn1	892623347	VQXGMWNJKPJGMG-UHFFFAOYSA-N	296.365	2.869	0	50	CFAA	
CC(C)Sc1nc2ccccc2n1CC(=O)O	37769	XQRVKCLCVBIXGE-UHFFFAOYSA-N	250.323	2.621	0	50	CFAA	
O=C(c1ccccc1)c1ccc(N2CCOCC2)c(F)c1	49339	LLBSCKLLNQMQAW-UHFFFAOYSA-N	285.318	2.893	0	50	CFAA	
CCOC(=O)C[C@H](N)c1ccc(Cl)c(Cl)c1	127722	AHLAIISGKFGMSS-JTQLQIEISA-N	262.136	2.946	0	50	CFAA	
Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)O	167575	GUZQYDFNVLHCFL-UHFFFAOYSA-N	266.684	2.872	0	50	CFAA	
CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2	253028	QOWJBBUDLPWETH-VIFPVBQESA-N	294.420	2.956	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccccc2OCC)CC1	293904	PGUAJDIISCTHHZ-UHFFFAOYSA-N	291.391	2.860	0	50	CFAA	
CSc1nc(-c2ccc(Cl)cc2)nn1C(C)=O	616679	IZFJILQQHZAOHH-UHFFFAOYSA-N	267.741	2.981	0	50	CFAA	
CCN1CCC(NCc2ccc(Cl)cc2)CC1	757758	CVPPIYQJNBRFBQ-UHFFFAOYSA-N	252.789	2.914	0	50	CFAA	
CN1CC[C@@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1	977219	TVRFABREAYQAQA-IEBWSBKVSA-N	295.382	2.709	0	50	CFAA	
Cc1ccoc1C(=O)NC(=S)Nc1ccc(F)cc1	2532383	CCDCASANKGGEBH-UHFFFAOYSA-N	278.308	2.854	0	50	CFAA	
Cc1cccc(C(=O)NCC(=O)c2ccccc2)c1	3100008	QZGCTMKIEFAKMV-UHFFFAOYSA-N	253.301	2.608	0	50	CFAA	
O=C(CSc1ccncc1)N(Cc1ccncc1)C1CC1	6675884	BLOBYDVSFGRBLZ-UHFFFAOYSA-N	299.399	2.760	0	50	CFAA	
CCOc1ccccc1NC(=O)N[C@H](C)[C@@H]1CCCO1	6726643	RWYZWSZDVWYVMW-YPMHNXCESA-N	278.352	2.774	0	50	CFAA	
CSc1ccccc1C(=O)N1C[C@H](C)O[C@@H](C)C1	6728847	CQFOBDRWVBGJEF-QWRGUYRKSA-N	265.378	2.658	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)Nc2ncc(C)s2)c1	6969106	WGIFGYJVEKZTKT-UHFFFAOYSA-N	275.333	2.662	0	50	CFAA	
Cc1ccc(C)c(CNC(=O)Nc2nc(C)ns2)c1	55200165	PWMMWTJOBYDAMH-UHFFFAOYSA-N	276.365	2.785	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2ccc(C)cc2)CC1=O	9194254	DABUZQFZGGHPIS-CYBMUJFWSA-N	274.364	2.582	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccco1)N1CCCC[C@H]1Cn1cccn1	247961039	XNLYMSYJOFIQBK-SOUVJXGZSA-N	299.374	2.661	0	50	CFAA	
O=S(=O)(C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@H]41)[C@]523)c1ccccc1	104299378	ACHWRSSIIQZTEJ-NEPGCMIWSA-N	296.391	2.876	0	50	CFAA	
Cc1nc(C(=O)N(C)Cc2cnc3ccccc3n2)cs1	20779134	UZEMABSTHSHULH-UHFFFAOYSA-N	298.371	2.667	0	50	CFAA	
CN(Cc1cnc(C2CCCCC2)nc1)Cc1ncc[nH]1	67847130	UIIDZGOTFNGNJK-UHFFFAOYSA-N	285.395	2.879	0	50	CFAA	
CC1(C)CC(c2nc(-c3ccc4nn[nH]c4c3)no2)C1	350502468	BVHRBNDUZOSUQL-UHFFFAOYSA-N	269.308	2.912	0	50	CFAA	
CCNC(=O)Cc1ccc(-c2ccc3c(c2)OCCO3)cc1	67880120	KTUFAPYDIFDEEO-UHFFFAOYSA-N	297.354	2.803	0	50	CFAA	
CN(C)Cc1ccccc1Oc1ccc2c(c1)C[C@@H](CN)O2	67920911	GFHPSQTVYQKNRQ-INIZCTEOSA-N	298.386	2.803	0	50	CFAA	
CCc1nc(CC)n(Cc2cc(C(C)(C)C)on2)n1	332636228	JLLPICHDIDAFOJ-UHFFFAOYSA-N	262.357	2.737	0	50	CFAA	
C[C@H](CCN[C@@H]1CCC[C@@H](C(F)(F)F)C1)[S@](C)=O	252585939	MGQMONDQBXSRLZ-AHHJTMGVSA-N	285.375	2.854	0	50	CFAA	
CN(CC(=O)NCC1CCCCC1)c1ccc(O)cc1	252571663	YGSWNVYYIBRPKP-UHFFFAOYSA-N	276.380	2.525	0	50	CFAA	
O=C(NCCOc1ccccc1Cl)c1ccncc1	67854718	XXHVHQADDRAIPM-UHFFFAOYSA-N	276.723	2.544	0	50	CFAA	
CN1C(=O)N(c2ccnc(Cl)c2)C(=O)C12CCCCC2	328594989	HUTXCSZBUUFVKO-UHFFFAOYSA-N	293.754	2.836	0	50	CFAA	
Cc1cccc2c(N3CC[C@H](OC(F)F)C3)ncnc12	606441594	WKXWGZUMXLONMY-JTQLQIEISA-N	279.290	2.756	0	50	CFAA	
Cc1ccccc1C(=O)N1CC[C@H]2[C@@H](CCCN2C)C1	154919471	LYSNJAZYLMLFML-HOCLYGCPSA-N	272.392	2.551	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CC[C@](O)(C(F)F)C1	449476639	VTRLMGXYZVZYHT-SAAWKEMMSA-N	267.319	2.792	0	50	CFAA	
Cc1cccc(CN(C)c2nc3ccccc3n2C)n1	450929036	HWFLCYHRIDICMQ-UHFFFAOYSA-N	266.348	2.913	0	50	CFAA	
CC(=O)c1c(C)cccc1NC(=O)[C@@H]1OCC[C@H]1C	157975287	WPUYQVOSHAVJDJ-QMTHXVAHSA-N	261.321	2.561	0	50	CFAA	
COc1cc(C)sc1C(=O)NCCCCN1CCCC1	215768659	RQPPBWJZJBRNGI-UHFFFAOYSA-N	296.436	2.671	0	50	CFAA	
CCc1cc(-c2nccn2CC2(O)CCCCC2)on1	71712082	ZANJNQBRMRQKBG-UHFFFAOYSA-N	275.352	2.796	0	50	CFAA	
Cc1nc(C)c(C(=O)N[C@H]2CCc3ccccc3C2)o1	72813923	BJPFGTZEPKITPQ-AWEZNQCLSA-N	270.332	2.579	0	50	CFAA	
C1CCC(c2noc(CN3CC[C@]4(CCCOC4)C3)n2)C1	341980328	COZQHPJEBKALAS-MRXNPFEDSA-N	291.395	2.730	0	50	CFAA	
Cc1csc(CCCNC(=O)c2ccc(O)c(F)c2)n1	223923532	LGCKYERVMLHEIF-UHFFFAOYSA-N	294.351	2.659	0	50	CFAA	
CC[C@@H]1OCCC[C@H]1c1nc(-c2nccc(C)n2)no1	289258619	QNYMLNDXAURKQU-MNOVXSKESA-N	274.324	2.508	0	50	CFAA	
C[C@H](NC1CCS(=O)CC1)c1ccccc1Cl	42335942	SMZNDSNTBVDYAV-KCCQOBMMSA-N	271.813	2.902	0	50	CFAA	
C/C(=C\C(=O)N(C)[C@H]1CCNC1)c1ccccc1Cl	179113784	JNSCTGORJAVNQI-ZKQHCESOSA-N	278.783	2.564	0	50	CFAA	
CCN(CC)CCCNc1ncnc2nc(C)cc(C)c12	95387009	UCYHOPAOBKCTGH-UHFFFAOYSA-N	287.411	2.785	0	50	CFAA	
CCOC(=O)CCC[n+]1ccc(-c2ccccc2)cc1	95918076	GLKCAQKNVAOSIZ-UHFFFAOYSA-N	270.352	2.984	0	50	CFAA	
COc1cc(C)ccc1-c1nc([C@H]2CCOC2)no1	96132674	HQGDVYXDQZHCMT-JTQLQIEISA-N	260.293	2.558	0	50	CFAA	
COc1ccc2[nH]c(-c3nc([C@H]4CCOC4)no3)cc2c1	96151026	UTFWNBDTIFHWKG-VIFPVBQESA-N	285.303	2.730	0	50	CFAA	
O=C(Nc1scnc1C1CC1)N[C@@H]1CC12CCOCC2	333528688	PODAXKKNEYPKME-SNVBAGLBSA-N	293.392	2.711	0	50	CFAA	
CCCc1nnc(NCc2c(OC)cccc2OC)o1	95373847	RLJOQWLBLYPVMX-UHFFFAOYSA-N	277.324	2.651	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)c1cc2cccc(Cl)c2o1	237967116	VTLZKLCTJHVICH-JTQLQIEISA-N	278.739	2.650	0	50	CFAA	
CCOc1ccc(Cl)cc1CN(C)Cc1nc(C)n[nH]1	240499951	NPLPVTJGFOWQIZ-UHFFFAOYSA-N	294.786	2.797	0	50	CFAA	
COc1ccc(NC(=O)c2cccn2C2CC2)c(C)n1	182404315	BLCFVEHDLMTDPS-UHFFFAOYSA-N	271.320	2.787	0	50	CFAA	
CCc1cc(C[C@@H]2CC(=O)N(c3ccccc3)C2)nc(C)n1	252480009	BROCBKYZTXGNCJ-CQSZACIVSA-N	295.386	2.943	0	50	CFAA	
C[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H](C)[C@@H]1CN	299738437	ATCACFKYFYDCKK-IOASZLSFSA-N	292.398	2.590	0	50	CFAA	
c1ccc2c(c1)OCC[C@@H]2Cc1nnc([C@H]2CCOC2)o1	299745109	WGEFAQLUYVHJTM-NEPJUHHUSA-N	286.331	2.682	0	50	CFAA	
Cc1cccc(C[C@H](C)NC(=O)CCC(F)(F)F)n1	252504248	VITFMGRIYIZYRI-JTQLQIEISA-N	274.286	2.780	0	50	CFAA	
CCOC(=O)c1cnc(N[C@H](C)C(F)(F)F)s1	389201417	AKNWKVWGQARFCE-RXMQYKEDSA-N	268.260	2.683	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ncccc1C(=O)[C@H]1CCOC1	725346559	DUZUAKMSKKXYJQ-JTQLQIEISA-N	292.335	2.648	0	50	CFAA	
COC(=O)c1cccc(-c2cccc(C=O)c2O)c1	65341976	POOXZWWZMZZHJE-UHFFFAOYSA-N	256.257	2.658	0	50	CFAA	in-vitro
Cc1cccc2c(=O)n(CC3(N(C)C)CCCCC3)cnc12	670461158	CPDYIDPPARMCFX-UHFFFAOYSA-N	299.418	2.969	0	50	CFAA	
Cc1cnn(CCCN2CCCN(c3ccccc3)CC2)c1	670437109	UGUQHDNILWQLTF-UHFFFAOYSA-N	298.434	2.794	0	50	CFAA	
c1cc2c(=N[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@@H]43)[nH]cnc2cn1	1875338983	SACASZDPHVHQDZ-FMKNKJFCSA-N	280.375	2.683	0	50	CFAA	
COc1cc(NC(=O)N2CCC(=C(F)F)CC2)ccn1	952847889	DRVZPBAWZAAHJS-UHFFFAOYSA-N	283.278	2.869	0	50	CFAA	
C[C@H](N)[C@@H](OC(=O)c1ccccc1)c1ccccc1	166131972	ATNVSPSPUIUUPC-SWLSCSKDSA-N	255.317	2.932	0	50	CFAA	
CC(C)Oc1cccc(N[C@H]2CCC(=O)N(C)C2)c1	1875275716	ZJWOFZAFVQJNCB-ZDUSSCGKSA-N	262.353	2.507	0	50	CFAA	
CC[C@H]1C=CCN1Cc1cc2ccccc2n(C)c1=O	952988749	OVPAUSZRRQBGQG-HNNXBMFYSA-N	268.360	2.689	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1cc(F)ccc1F	16648141	KSEWVCSNMBBPNW-UHFFFAOYSA-N	277.226	2.946	0	50	CFAA	
Cc1cccc(-c2nsc(N3CC[C@H](O)[C@H](C)C3)n2)c1	631218524	MSSKJDZDZNUQOG-YPMHNXCESA-N	289.404	2.721	0	50	CFAA	
CC[C@H]1CCN(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)[C@H]1C	170084464	DWAQBCRNLWHODD-RYUDHWBXSA-N	292.379	2.679	0	50	CFAA	
CCn1nnc(C)c1CNC(=O)[C@@H]1C[C@H](C)CC(C)(C)C1	585123801	SCQPJGLIZKADHN-WCQYABFASA-N	292.427	2.685	0	50	CFAA	
CC[C@@H](NC(=O)CCc1nnc(C)o1)c1ccccc1	585122336	XFVACCQIBIEEFG-CYBMUJFWSA-N	273.336	2.578	0	50	CFAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccoc1C	225170982	GBSSXJVOQHWIHW-XBFCOCLRSA-N	291.347	2.534	0	50	CFAA	
Cc1cccnc1CN1CCC[C@H]1c1ccc(N(C)C)nn1	643708562	ZMMPMTRDXYZDMO-INIZCTEOSA-N	297.406	2.583	0	50	CFAA	
c1ccc2[nH]c([C@@H]3CCCN(CCn4ccnc4)C3)nc2c1	1253880616	UGVDPJUUSPWHCU-CQSZACIVSA-N	295.390	2.639	0	50	CFAA	
O=C(NCc1nc(C2CC2)cs1)[C@@H]1C[C@@H]1C1CC1	126008720	LQRZNOOLGBZAGQ-GHMZBOCLSA-N	262.378	2.683	0	50	CFAA	
CCc1nc(CN(C)C(=O)c2cc(C3CC3)no2)cs1	566689529	SPOLNYHCKMBDCN-UHFFFAOYSA-N	291.376	2.843	0	50	CFAA	
CSc1nccc(N(C)CCN2CCCC[C@H]2C)n1	1704325955	PQSRABATVAAVRV-GFCCVEGCSA-N	280.441	2.509	0	50	CFAA	
c1nc(N2CCc3sccc3C2)c2[nH]ccc2n1	1772815819	YQYDRACUNZLPRN-UHFFFAOYSA-N	256.334	2.582	0	50	CFAA	
CC[C@H](C)Cc1nc(-c2cc[nH]c2)n(-c2ccnn2C)n1	1772819263	RLLLTRVRCBOBNN-NSHDSACASA-N	284.367	2.585	0	50	CFAA	
Cc1nc2ccc(C(=O)N[C@H]3C=CCC3)cc2nc1C	855420613	DPDSUKOALUCRNG-ZDUSSCGKSA-N	267.332	2.695	0	50	CFAA	
CCc1cc2c(NCCCN(C)C)nc(C)nc2s1	5017347	QUEMBMACNMJNAV-UHFFFAOYSA-N	278.425	2.926	0	50	CFAA	
COc1ccc(C(=O)Nc2cccnc2)cc1Cl	5798483	HUUQDFSXQYYHPG-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
CCOC(=O)c1ccc(COC(=O)c2ccco2)cc1	5014135	VOCLOKOLSRYVEC-UHFFFAOYSA-N	274.272	2.813	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccccc1	12381980	XHJFFBSFTBDTNN-CQSZACIVSA-N	286.331	2.673	0	50	CFAA	
CSCCC(=O)N1CCC[C@@H](Nc2ccccc2)C1	12448814	NVKUFCPUDBXHPI-CQSZACIVSA-N	278.421	2.843	0	50	CFAA	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCc1c[nH]c2ccccc12	13804314	AIOUTUWGMCKPBG-HUUCEWRRSA-N	296.370	2.886	0	50	CFAA	
CCCOc1cccc(C(=O)NCc2ccccn2)c1	16604796	HVXGVBGGBAITIN-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
Fc1cccc(-c2ccnc(C3CCNCC3)n2)c1	205911003	GAJBERMXUWIGLJ-UHFFFAOYSA-N	257.312	2.750	0	50	CFAA	
CC(C)[C@H]1N(C(=O)c2cccnc2O)CC12CCCC2	333579189	ZKVMJOXQMQXZAK-CYBMUJFWSA-N	274.364	2.828	0	50	CFAA	
Brc1ccc(OCCN2CCCC2)cc1	56522	YDWKSSWZGXRQET-UHFFFAOYSA-N	270.170	2.924	0	50	CFAA	in-vitro
O=C(O)c1ccc(Cn2cnc3ccccc32)cc1	161678	KLIANJXCGMBICV-UHFFFAOYSA-N	252.273	2.783	0	50	CFAA	in-vitro
CC(C)n1ccc(C(=O)N2CCC[C@@H](c3ccccn3)C2)n1	408517858	OEEISZQWVAVJOM-CQSZACIVSA-N	298.390	2.879	0	50	CFAA	
CC[C@](C)(O)Cc1cn(-c2cccc3cnccc23)nn1	656436541	LQCPJGUQBQTREQ-INIZCTEOSA-N	282.347	2.519	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](C(=O)O)c3ccccc32)c(C)o1	131949260	YQLZCMBCSNLLLW-ZDUSSCGKSA-N	285.299	2.725	0	50	CFAA	
C[C@@H](O)CN(C(=O)c1cc(F)cc2ccoc12)C1CC1	824384762	WRVMEKWWTZLMNE-SECBINFHSA-N	277.295	2.557	0	50	CFAA	
CC(C)(C)C1CCC(N[C@@H]2CCCCNC2=O)CC1	12381369	HMMDIOKXQZMSTA-JXQTWKCFSA-N	266.429	2.850	0	50	CFAA	
Cc1cnc(CN2CCC(OCc3ccccc3)CC2)nc1	336708421	JTZRPLXGGUKLNC-UHFFFAOYSA-N	297.402	2.966	0	50	CFAA	
CCn1ncc(-c2cc(OC)c(OC)c(OC)c2)c1C	2100534486	KORQUJYGJYBHNL-UHFFFAOYSA-N	276.336	2.904	0	50	CFAA	
COc1ccc(F)cc1-c1cc(OC)c(C)[nH]c1=N	2100545089	PLLXBVVACILOGK-UHFFFAOYSA-N	262.284	2.626	0	50	CFAA	
COc1ccccc1CCNC(=O)C1CCCCC1	13327945	AZORKGXHEFBRJM-UHFFFAOYSA-N	261.365	2.934	0	50	CFAA	
Cc1ccncc1CCN[C@H]1C[C@@H]2CSC[C@@H]2C1	2325783567	HPPQOXCAJWCHBV-FICVDOATSA-N	262.422	2.664	0	50	CFAA	
CCCCc1nc(-c2cnc3[nH]ccc3n2)n(CCC)n1	2325872155	KONJINRCFBJMKG-UHFFFAOYSA-N	284.367	2.969	0	50	CFAA	
COC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1	37400	FEOQILZVTJCJQG-UHFFFAOYSA-N	268.700	2.581	0	50	CFAA	
Cc1ccc(N2C[C@@H](C(=O)NCCC(C)C)CC2=O)cc1	83978	SKNJJMVSBREYIQ-AWEZNQCLSA-N	288.391	2.510	0	50	CFAA	
CCc1cccc(C)c1N1C(=O)C=C(Br)C1=O	271395	GQAPYUCFLDQLQV-UHFFFAOYSA-N	294.148	2.709	0	50	CFAA	
Cc1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1	272413	GKYCIQYGTIUXRJ-UHFFFAOYSA-N	269.131	2.907	0	50	CFAA	
O=C(Nc1ccc(Cl)cn1)c1ccc2nccnc2c1	352130	MLZHFIUNOLFOTK-UHFFFAOYSA-N	284.706	2.931	0	50	CFAA	
C[C@@H](C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O	387508	CKLKGWHINGNHOK-NSHDSACASA-N	279.295	2.554	0	50	CFAA	in-vitro
O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCO1	1054277	ZMDVYRQLOGAPCH-JTQLQIEISA-N	259.227	2.823	0	50	CFAA	
COc1ccccc1Nc1nc(C(=O)O)cs1	2528924	WRYSTFSGJVXBMV-UHFFFAOYSA-N	250.279	2.594	0	50	CFAA	
C[C@@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O	2570104	XFSLNPBJZAPTMM-JQWIXIFHSA-N	279.336	2.768	0	50	CFAA	
Cc1cc(-c2ccc3c(c2)OCCO3)nc(C)c1C(=O)O	2356155293	AWYWOINZFWQSMU-UHFFFAOYSA-N	285.299	2.835	0	50	CFAA	
Cc1ccc(C(=O)n2nnc3ccccc32)c(F)c1F	2857920	ZMJDISJNNGGANT-UHFFFAOYSA-N	273.242	2.706	0	50	CFAA	
Brc1ccccc1-c1nnc2scnn12	2876271	VNHRYGCNGZEFFI-UHFFFAOYSA-N	281.138	2.615	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)C(=O)Nc2ccc(F)cc2)n1	8714376	LGTANZKXDVGGAE-JTQLQIEISA-N	275.327	2.914	0	50	CFAA	
CCSc1nc2ccccc2c(=O)n1Cc1ccccn1	9482741	ZTGIVPVFZZLLMD-UHFFFAOYSA-N	297.383	2.952	0	50	CFAA	
O=C1C[C@H](Cc2ccccc2)C(=O)N1c1ccc(O)cc1	101289376	AJCRDXAKXVCCSA-ZDUSSCGKSA-N	281.311	2.514	0	50	CFAA	
CC(C)Cc1sc(-n2cccc2)nc1C(=O)O	66442693	KULUYDDDKNNJNL-UHFFFAOYSA-N	250.323	2.831	0	50	CFAA	
CC(C)(C(=O)N1CC[C@H](CN2CCCCC2)C1)C(F)F	350019621	QFFRIEDDJKCDMW-GFCCVEGCSA-N	288.382	2.612	0	50	CFAA	
O=C(c1ccc(Oc2ncccn2)cc1)N1CCCC1	67448273	ZAWNJANELZPXHH-UHFFFAOYSA-N	269.304	2.505	0	50	CFAA	
CCc1cnc(C)nc1N[C@@H](C)c1c(C)n[nH]c1C	67447194	RPDSJUUHHFNSCK-QMMMGPOBSA-N	259.357	2.860	0	50	CFAA	
Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1N	2558367	LZZVEBUYUDBHGA-UHFFFAOYSA-N	291.223	2.826	0	50	CFAA	
c1cc(OC2CCCC2)ccc1CN1C[C@@H]2CNC[C@@H]2C1	216401074	CDXRZGZFCHHRRW-IYBDPMFKSA-N	286.419	2.659	0	50	CFAA	
Cc1ccc(CN2CCCC[C@@H]2CN)c2cccnc12	217047873	PMPWIFXQRUADJW-OAHLLOKOSA-N	269.392	2.856	0	50	CFAA	
C[C@H](C1CC1)N(C(=O)N[C@@H]1C[C@@H](C)n2ccnc21)C1CC1	334108006	ZNBWJNMRQWWDLQ-JTNHKYCSSA-N	288.395	2.861	0	50	CFAA	
CC(C)n1nccc1C(=O)N1CCC[C@H]1c1cccnc1	334546551	FQKHOSAXJSKAFI-AWEZNQCLSA-N	284.363	2.836	0	50	CFAA	
CCc1ccc(C(=O)N[C@](C)(CC(=O)O)C(C)C)cc1	262837210	CSSKNONFCBDTIT-MRXNPFEDSA-N	277.364	2.868	0	50	CFAA	
CC(=O)Nc1ccc(-c2nccn2Cc2ccncc2)cc1	71721510	MGMGWUXEKPVLDX-UHFFFAOYSA-N	292.342	2.952	0	50	CFAA	
CCCc1cnc(C)nc1N1CC(c2ccccn2)C1	71751204	MTKRFEUGLAIKAL-UHFFFAOYSA-N	268.364	2.736	0	50	CFAA	
Nc1cc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)ncn1	71750255	IOBWDIHIENKXLM-CQSZACIVSA-N	298.390	2.506	0	50	CFAA	
OCC[C@H]1CCCCCN1Cc1ccc(-n2ccnc2)cc1	342040100	BNFHGFXSCTXDDD-QGZVFWFLSA-N	299.418	2.999	0	50	CFAA	
CN1CCO[C@@H](CNc2ccnc3c(Cl)cccc23)C1	286386696	SUHBTGHAMRNUJF-NSHDSACASA-N	291.782	2.631	0	50	CFAA	
O=C(CCc1cccnc1)N1CCC[C@@H]1c1nccs1	220163581	DNIHJUZVQZHGCK-CYBMUJFWSA-N	287.388	2.834	0	50	CFAA	
Cc1cc(C)nc(CCNC(=O)c2ccc3cc[nH]c3c2)n1	221447759	QWARYJHJPPEVSW-UHFFFAOYSA-N	294.358	2.547	0	50	CFAA	
Cc1cc(CNc2ncc(F)cn2)cc(N2CCCC2)n1	290536176	AFGXTQARXOUMGS-UHFFFAOYSA-N	287.342	2.531	0	50	CFAA	
COCCC[C@@]1(CO)CCCN(C2CCCCC2)C1	91908036	USDFXODTIRKSRD-INIZCTEOSA-N	269.429	2.820	0	50	CFAA	
COc1cccc(C(=O)N2CCC[C@@](C)(F)C2)c1	295616063	QNORNFCQORXPSF-CQSZACIVSA-N	251.301	2.659	0	50	CFAA	
CN1CCC[C@H]1CN1CCC(OCc2ccccc2)CC1	244840257	UJYJTDBDMDXKLZ-KRWDZBQOSA-N	288.435	2.762	0	50	CFAA	
O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cn1	182731208	PXRTZYDSLSEHTJ-CQSZACIVSA-N	299.349	2.620	0	50	CFAA	
CCC1(CC)CN(Cc2ccc3c(c2)NC(=O)CO3)C1	297541833	YQFYMXRKFKEDNZ-UHFFFAOYSA-N	274.364	2.640	0	50	CFAA	
Cn1nnc2c(C(F)(F)F)c(Br)ccc21	396139564	JPFVTGHMDLIIPA-UHFFFAOYSA-N	280.047	2.750	0	50	CFAA	
C[C@H](c1ccccn1)N1CCC([C@@H]2NCC2(C)C)CC1	952876894	HICPBEFDLNSJPG-CJNGLKHVSA-N	273.424	2.853	0	50	CFAA	
Cc1cc2ccccc2nc1C(=O)N1CCCC[C@H]1CCN	876846405	BODPDVZCIIIMBN-HNNXBMFYSA-N	297.402	2.887	0	50	CFAA	
CO[C@@H]1CCC[C@H](NC[C@H](CO)c2ccc(F)cc2)CC1	886146748	BGTPDFQHARRWRU-HYVNUMGLSA-N	295.398	2.839	0	50	CFAA	
Cc1ocnc1-c1noc([C@H]2CNCC23CCCCC3)n1	1775961433	ZVYKGLSERQIPCL-LLVKDONJSA-N	288.351	2.670	0	50	CFAA	
C=CC(=O)Nc1cnc2c(c1)c(C)nn2-c1ccccc1	1346091507	WXZBVGAEXGEHKY-UHFFFAOYSA-N	278.315	2.853	0	50	CFAA	
Cc1cc(Cl)cc2c(N[C@H]3COCC[C@@H]3O)ccnc12	1565511105	DVRHWJHAHAPNAP-KBPBESRZSA-N	292.766	2.758	0	50	CFAA	
C[C@@H](O)[C@@](C)(CNc1ncc(F)cn1)Cc1ccccc1	276578054	ARHZVKVCONJREE-MLGOLLRUSA-N	289.354	2.657	0	50	CFAA	
CC[C@@H](C)N1CCC(c2nnc3ccccn23)CC1	170594068	GGGOIIJARHVGIB-GFCCVEGCSA-N	258.369	2.707	0	50	CFAA	
CCO[C@H]1C[C@](CO)(NCc2ccc(C)c(C)c2)C1(C)C	170602237	XQTUZDYBOSXPBN-FUHWJXTLSA-N	291.435	2.959	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@H](N)C2)C1	95876166	VFQDVULOICIHJT-SMDDNHRTSA-N	254.374	2.515	0	50	CFAA	in-vitro
Cc1ccccc1-n1nc(C(=O)N2CC=CC2)c2c1CCC2	585087918	BINSYCWQUHCTPN-UHFFFAOYSA-N	293.370	2.681	0	50	CFAA	
CO[C@@H]1CC[C@H](NC2CCN(C3CCCCC3)CC2)C1	188806651	WVLNUFGPFOQVIA-DOTOQJQBSA-N	280.456	2.941	0	50	CFAA	
CC(C)(C[C@@H]1CCCN(C(=O)C2(C)CCCC2)C1)C(N)=O	408462515	DOCYQYOZZKRJMV-ZDUSSCGKSA-N	294.439	2.707	0	50	CFAA	
CC[C@H](C)CC(=O)NCC1CCN(c2ccncc2)CC1	189966778	USTRWZRJTUKRKV-AWEZNQCLSA-N	289.423	2.850	0	50	CFAA	
CC1=CCC[C@H](C)[C@H]1CN1CCOC[C@@H]1c1nc(C)no1	225406218	RLFAYVGEOPPVNB-AEGPPILISA-N	291.395	2.744	0	50	CFAA	
CC(C)N(C)C(=O)N1CCC(C(F)(F)F)CC1	195577595	JKHWJNPBBNGJAE-UHFFFAOYSA-N	252.280	2.721	0	50	CFAA	
CS[C@@H]1CCN(C(=O)c2c(F)ccc3ccncc23)C1	597711073	BIWWTPMHFDEUMV-LLVKDONJSA-N	290.363	2.951	0	50	CFAA	
COc1ccc(C(=O)NCc2csc(C)n2)cc1F	19837262	SUGPPCNAPJPLFS-UHFFFAOYSA-N	280.324	2.529	0	50	CFAA	
CC(C)n1cnnc1CN(C)[C@@H]1CCN(c2ccccc2)C1	1506415676	BFOTZCYZIPFRNC-MRXNPFEDSA-N	299.422	2.570	0	50	CFAA	
CC(C)C[C@@H]1CN2CCc3cc(O)c(O)cc3[C@@H]2CC1=O	142430271	HKXSWCIZVQFEQQ-OCCSQVGLSA-N	289.375	2.632	0	50	CFAA	in-vitro
C[C@@]1(c2ccccc2F)CN2CCCCCCN2C1=O	1615055732	NANIPGLUGSYLAB-INIZCTEOSA-N	276.355	2.717	0	50	CFAA	
CC[C@@H](CO)NCc1cc2ccc(F)cc2nc1Cl	1615589271	WTFDDVHAHRHCJI-LBPRGKRZSA-N	282.746	2.888	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1F	5555633	CQYGQINDBKVBAY-UHFFFAOYSA-N	277.226	2.946	0	50	CFAA	
COc1ccc([C@H]2OC(=O)C(Cl)=C2Cl)cc1OC	5670957	FNWBRMHHMUANBL-LLVKDONJSA-N	289.114	2.991	0	50	CFAA	
O[C@@H](c1ccccc1)c1nnc(S)n1-c1ccccc1	5687906	FLFNFBNMROZZDL-ZDUSSCGKSA-N	283.356	2.638	0	50	CFAA	
CCC[C@H](NC(=O)c1cc[n+]([O-])cc1)c1ccccc1	16498302	YUTFALUBYVCFPC-HNNXBMFYSA-N	270.332	2.591	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccccc2OCC)CC1	16603341	MUTGXWSLCVBPPW-UHFFFAOYSA-N	290.407	2.690	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)cc1	225529904	OSURQZKWHZNDEI-MFKMUULPSA-N	295.404	2.853	0	50	CFAA	
CC(C)(C)OC(=O)n1cc(CO)c2c(O)cccc21	2563746	GZYOILCYQLZCCX-UHFFFAOYSA-N	263.293	2.622	0	50	CFAA	in-vitro
CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)c1noc2c1CCCC2	230134553	AKYGMBPDMQGNIO-ZLKJLUDKSA-N	291.347	2.524	0	50	CFAA	
O=C(Cn1ncc2ccccc21)Nc1ccc(F)cc1	337130215	BSRJGENXMWLOAD-UHFFFAOYSA-N	269.279	2.814	0	50	CFAA	
C[C@H]1Cc2cc(-c3ccc(CNC(N)=O)cc3)ccc2O1	155442151	INVVZMQVIDDZBY-NSHDSACASA-N	282.343	2.845	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CN1C[C@H](C)O[C@H](C)C1	13320270	HBFCCVAPDVAPNZ-TXEJJXNPSA-N	296.798	2.696	0	50	CFAA	
Cc1nc2cc(NC(=O)C3C[C@@H]4C[C@H]4C3)ccc2[nH]1	157748492	DSGFGMYDKCSULH-UWVGGRQHSA-N	255.321	2.856	0	50	CFAA	
O=C(O)CC1CCN(C[C@H](O)c2ccc(Cl)cc2)CC1	846268013	GUTGTEWLWMPFRJ-AWEZNQCLSA-N	297.782	2.560	0	50	CFAA	
N[C@H]1CC[C@H](C(=O)N2CCCC[C@H]2C2CCC2)CC1	876940702	ZFYYBLXWRNSDCI-KKUMJFAQSA-N	264.413	2.685	0	50	CFAA	
COc1cccc(OC)c1C(=O)Nc1cc(C)ccn1	68303	PECCVCVSZNSUHX-UHFFFAOYSA-N	272.304	2.660	0	50	CFAA	
Cc1cc(C(=O)O)c(C)n1CCc1noc(C(C)(C)C)n1	2325788972	XBGQFAYNTCATDV-UHFFFAOYSA-N	291.351	2.726	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)N=c1cc(C(F)F)n(C)[nH]1	2325818292	MQKZOTNHSMZCNT-UHFFFAOYSA-N	298.268	2.871	0	50	CFAA	
COc1ccc(NC(=O)c2ccccc2OC)cc1	60233	GCIDTLGMBNRXFD-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1	95754	BNXALWKJNREZHV-UHFFFAOYSA-N	273.766	2.817	0	50	CFAA	
CC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1	342030	ZQYZADVXQODNQY-UHFFFAOYSA-N	293.392	2.504	0	50	CFAA	
CCOc1ccc2c([C@H](CC)C(=O)OC)cc(=O)oc2c1	407793	IFUYXLKBOCGKEE-NSHDSACASA-N	290.315	2.858	0	50	CFAA	
Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1C	418355	ZOLNSMCWBRYZEY-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccncc1	529728	QKFHFBNWZDYXFS-UHFFFAOYSA-N	290.392	2.584	0	50	CFAA	
CC1(c2ccccc2)COC2(OC1)C(=O)Nc1ccccc12	1083198	QEMMFZQJRCBKCH-UHFFFAOYSA-N	295.338	2.796	0	50	CFAA	
O=C1NC(=O)/C(=C\c2ccc(Br)cc2)S1	1909781	WOJYBXTWFNRUTA-VMPITWQZSA-N	284.134	2.773	0	50	CFAA	
CCCOc1ccc(CC(=O)N[C@@H](C)CC)cc1OC	2867306	KJOSFPHJMBGHFY-LBPRGKRZSA-N	279.380	2.941	0	50	CFAA	
CC(C)Oc1nccn2c(-c3ccccc3CO)cnc12	2356158570	PNHOEAYWIJYLRA-UHFFFAOYSA-N	283.331	2.676	0	50	CFAA	
COc1nc2ccccc2cc1-c1cnc2cnccn12	2356168633	LNKIZFLOTKWUGT-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
CC(C)[C@H](C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O	4017443	XDIYHWBDLQWVEA-CQSZACIVSA-N	297.310	2.545	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1CCCC[C@@H]1C(=O)O	4990117	AEXBARWSQLVVLD-XQHKEYJVSA-N	267.369	2.667	0	50	CFAA	
COc1ccc(CNC(=O)c2ccccc2F)cc1OC	6582937	DGDOGXHYMVAYLT-UHFFFAOYSA-N	289.306	2.773	0	50	CFAA	
COc1ccccc1-n1cc(-c2nnc3ccccn23)cn1	20855518	KMBBGERDKFVLMT-UHFFFAOYSA-N	291.314	2.591	0	50	CFAA	
CSc1ccc(CN(CCO)C(=O)c2ccco2)cc1	55271571	FIGMZWKRRVZGLE-UHFFFAOYSA-N	291.372	2.636	0	50	CFAA	
Cc1c(Cl)ccc(OCCCNCCN(C)C)c1C	20418867	WYEKXTYTTZXZGA-UHFFFAOYSA-N	284.831	2.877	0	50	CFAA	
O=C(CCc1ccccc1Cl)NCc1ccccn1	21329876	AZZRPZBWVUDYOD-UHFFFAOYSA-N	274.751	2.984	0	50	CFAA	
Cc1cc(C)n(-c2cccc(-c3nc(C)n[nH]3)c2)n1	65394859	XNWNILNJPUSKQZ-UHFFFAOYSA-N	253.309	2.583	0	50	CFAA	
CN(C)CCCOC(=O)c1cccc(Br)c1	22203534	SXUJXNICNRAQJO-UHFFFAOYSA-N	286.169	2.558	0	50	CFAA	
O=C1CC2(CCN(CCCC3CCCC3)CC2)CN1	65380367	UJBPMEMOKVQZQE-UHFFFAOYSA-N	264.413	2.559	0	50	CFAA	
c1c[nH]c(-c2ccc(-c3nc(C4CC4)n[nH]3)s2)n1	65421722	OMDQZSXQPMOETE-UHFFFAOYSA-N	257.322	2.801	0	50	CFAA	
Cc1nc2ncccc2cc1-c1nc(C2CC2)n[nH]1	65395670	KESHWWWTSSCRQZ-UHFFFAOYSA-N	251.293	2.601	0	50	CFAA	
Cc1ccc(-c2ccc[nH]c2=O)c(-n2cccn2)c1	65505247	YYDXWYQFYTYBSG-UHFFFAOYSA-N	251.289	2.536	0	50	CFAA	
CC(=O)c1cnc(NC(=O)c2c(C)noc2C2CC2)s1	129578402	TZDAZKYRMLBXLR-UHFFFAOYSA-N	291.332	2.772	0	50	CFAA	
COC(=O)c1c(C)oc2cc(Br)c(O)cc12	352372	HEACRCWUAQNVAJ-UHFFFAOYSA-N	285.093	2.996	0	50	CFAA	biogenic
CC(C)OCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@@H]1C	253430937	SPNJUVCTJQQQFJ-JSGCOSHPSA-N	279.355	2.955	0	50	CFAA	
O=C(N=c1cc[nH]cc1)c1ncsc1-c1ccccc1	437626796	JGRIIPFDPOGOPC-UHFFFAOYSA-N	281.340	2.879	0	50	CFAA	
COc1ccccc1[C@]1(C)C[C@H]1Nc1ncnc2[nH]cnc12	361083785	QQJWGJTYHSCWSE-WBMJQRKESA-N	295.346	2.504	0	50	CFAA	
O=C(c1cn[nH]n1)N(Cc1ccsc1)C1CCCCC1	72121545	OWQWKUUZXVTGLO-UHFFFAOYSA-N	290.392	2.841	0	50	CFAA	
CCCc1cc(C(=O)N2Cc3ccccc3C2)n(C)n1	77357573	XUULPUQUXAADAZ-UHFFFAOYSA-N	269.348	2.529	0	50	CFAA	
Cc1cc(C)n(C2CN(Cc3ccc(Cl)o3)C2)n1	215418951	MCKXKCJOUGUQLF-UHFFFAOYSA-N	265.744	2.803	0	50	CFAA	
COCc1nc(Cl)cc(NCCC(F)(F)F)n1	130020286	KWNDBDKIFQOJDO-UHFFFAOYSA-N	269.654	2.641	0	50	CFAA	
CCC1(CC)CN(C(=O)c2ncn(C)n2)c2ccccc21	335675678	QBHVFTMKOOJZTD-UHFFFAOYSA-N	284.363	2.533	0	50	CFAA	
C[C@H]1COCCN1C(=O)[C@@H]1CC[C@H]2CCCC[C@H]2C1	452342722	SEXFNQPYTDNNAI-LJISPDSOSA-N	265.397	2.840	0	50	CFAA	
CC[C@@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C	35257830	GTISBXSZHGBTCD-MNOVXSKESA-N	284.359	2.647	0	50	CFAA	
c1ccc2sc(CCNc3ncnc4nc[nH]c34)nc2c1	130978776	SVNQRIRVSPKTGW-UHFFFAOYSA-N	296.359	2.617	0	50	CFAA	
COCC1(N(C)Cc2cnn(-c3cccc(F)c3)c2)CC1	216107094	OQTWMQVHKVFYSZ-UHFFFAOYSA-N	289.354	2.622	0	50	CFAA	
CCN1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1	71746484	SAISRPOALMAIFK-INIZCTEOSA-N	292.398	2.905	0	50	CFAA	
O=C(NCCC1=CCCCC1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	135743756	BJWCSXUZTHCWID-ZQDZILKHSA-N	291.391	2.740	0	50	CFAA	
Cc1cccc(CSCCCNC(=O)[C@H](C)N(C)C)c1	426372153	CINROXZWXCRVPD-AWEZNQCLSA-N	294.464	2.685	0	50	CFAA	
CCc1nc(N[C@@H](CC)CO)c2cc(CC)sc2n1	41090325	XMOSYKSXLQRXRF-VIFPVBQESA-N	279.409	2.999	0	50	CFAA	
Cc1cnccc1CN(C)Cc1cncn1C(C)C	97694873	KOKKLPTZUOFPFI-UHFFFAOYSA-N	258.369	2.799	0	50	CFAA	
O=[N+]1C(c2ccc3c(c2)OCO3)=CN(O)[C@@H]2CCCC[C@H]21	334158886	JRPNCWOLLUULFP-VXGBXAGGSA-N	289.311	2.509	0	50	CFAA	
COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(C)C	142788636	GTOYZBDEDDTTGA-LSDHHAIUSA-N	261.365	2.564	0	50	CFAA	
COCC[C@@]1(CO)CCCN(C/C(C)=C/c2ccco2)C1	91694523	SZVUSFJAWLBUAG-JMPLCFMRSA-N	293.407	2.794	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)CCC1CCN(C)CC1	97515049	KQMBINDPLYMYHQ-AWEZNQCLSA-N	289.423	2.689	0	50	CFAA	
CCc1nc(Cn2c(=O)c(C)nc3ccccc32)cs1	95379688	WLEBICVTZGIVDR-UHFFFAOYSA-N	285.372	2.772	0	50	CFAA	
CCn1nc(C(C)C)cc1C(=O)N1CC(c2cccnc2)C1	91410904	ZHLBVHHSWBNGLL-UHFFFAOYSA-N	298.390	2.661	0	50	CFAA	
O=C(CCN1CCO[C@@H](c2ccco2)C1)c1ccccc1	182446156	CVURJFPULGGCNY-QGZVFWFLSA-N	285.343	2.926	0	50	CFAA	
Cc1cc(C)cc(C[C@@H](C)NC(=O)[C@@H](C)c2cnccn2)c1	863948108	HXRDZELRIVTWRB-CABCVRRESA-N	297.402	2.944	0	50	CFAA	
Cc1cc(CN[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)on1	184557463	TZLKWKBHQHXVSS-OLZOCXBDSA-N	295.383	2.518	0	50	CFAA	
CCc1ccc(CN(C)C(=O)NC[C@@H](CC)OC)cc1	534581151	LTYHVFPVJSAHNR-OAHLLOKOSA-N	278.396	2.815	0	50	CFAA	
CC[C@H](NC(=O)/C=C/c1ccccc1)c1ncc(C)[nH]1	670465875	WWLUCGZVINKAMW-HBWSCVEGSA-N	269.348	2.999	0	50	CFAA	
CCCc1cc(CN[C@@H](C)Cn2nc(C)cc2C)on1	670452246	RCVIHXGMHWXPLQ-LBPRGKRZSA-N	276.384	2.619	0	50	CFAA	
Cc1csc([C@@H]2CCN(c3cnnc(O)c3Cl)C2)n1	872733769	LYSKQXRVAYKIMB-MRVPVSSYSA-N	296.783	2.594	0	50	CFAA	
Cc1nn(C)cc1-c1cccc2c1[C@H](C)CC(=O)N2	1875323588	MSFLYFVZNNNMOL-SECBINFHSA-N	255.321	2.841	0	50	CFAA	
Fc1cnccc1SCC1=NO[C@@H]2CCC[C@H]12	1875311997	FWIRFDPHXDGQMB-LDYMZIIASA-N	252.314	2.868	0	50	CFAA	
Cc1ccnc(-c2noc([C@@H](C3CC3)[C@@H]3CCCO3)n2)n1	1875285867	DILBKJGKCGEJFV-RYUDHWBXSA-N	286.335	2.508	0	50	CFAA	
Brc1ccc(-c2nc3c(o2)CNCC3)cc1	44136970	YRWMNCRLLVQVLS-UHFFFAOYSA-N	279.137	2.750	0	50	CFAA	in-vitro
O=C1CC(C2CCOCC2)=NN1c1cccc2cnccc12	899354775	JPQCCPGZAFKJEI-UHFFFAOYSA-N	295.342	2.754	0	50	CFAA	
Cc1ncc(CNc2ccc(Br)cc2CO)o1	897826831	RGSNLDGAVVXBGB-UHFFFAOYSA-N	297.152	2.850	0	50	CFAA	
CCOCc1cn([C@H](C)c2ccc(F)cc2C)nn1	899735797	PQKDXEVEVHQYBI-LLVKDONJSA-N	263.316	2.871	0	50	CFAA	
COc1ccnc(NC(=O)OCc2ccccc2)c1	38537212	PMYITSZDUHAXLG-UHFFFAOYSA-N	258.277	2.839	0	50	CFAA	in-vitro
CN(C)CCN(C)Cc1ccccc1C(F)(F)F	19606737	KJKKUXKRMMBWDB-UHFFFAOYSA-N	260.303	2.699	0	50	CFAA	
O=C(NCC1CCCC1)c1ccc2nc(O)n(C3CC3)c2c1	666239532	DHGZYRUYALSWIZ-UHFFFAOYSA-N	299.374	2.997	0	50	CFAA	
Cc1nc(C(=O)Nc2nnc(-c3ccsc3)s2)co1	170600245	IBVGNPNQJWDEAJ-UHFFFAOYSA-N	292.345	2.815	0	50	CFAA	
CC(C)(C)c1n[nH]cc1CN1CC[C@@H](C(C)(C)C)[C@H](O)C1	408203936	FSESYYSTOFBFHV-ZIAGYGMSSA-N	293.455	2.936	0	50	CFAA	
COc1ccc(C[C@@H](C)NC[C@@H]2CCc3nccn3C2)cc1	583623136	OUJGRILZOGLULO-ZBFHGGJFSA-N	299.418	2.675	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(Nc2ccccc2F)CC1	191439114	JNTOHBRDSFYZEL-AWEZNQCLSA-N	280.343	2.565	0	50	CFAA	
C[C@@H](O)CNCc1ccc(NC(=O)OC(C)(C)C)cc1	585118541	STBSIYDEXFRNHX-LLVKDONJSA-N	280.368	2.504	0	50	CFAA	
CCOC(=O)CC(=O)CCCSc1cccc(O)c1	585118970	KRNGMKAIKNTHCD-UHFFFAOYSA-N	282.361	2.787	0	50	CFAA	
COc1cc(CNc2ccc3c(c2)OCC(=O)N3)ccc1C	194248338	RHWMJGBSXNHUMK-UHFFFAOYSA-N	298.342	2.947	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N[C@H]1C[C@@H](C(=O)O)c2ccccc21	653328798	NEQDJHDQXGIEFP-DFBGVHRSSA-N	285.343	2.772	0	50	CFAA	
c1ccc([C@H]2COC[C@H]3CN(Cc4ccoc4)CCN23)cc1	1529152491	UGQLLWMNOJWJOC-QZTJIDSGSA-N	298.386	2.537	0	50	CFAA	
CCN1CC[C@H]1c1nc(CCc2ccccc2)no1	1616038741	JPQGBYAOQFNKMD-ZDUSSCGKSA-N	257.337	2.622	0	50	CFAA	
Brc1cccc(C2[N@@]3CCCC[N@]23)c1	1857524880	WEOMCOBQESZLBJ-ZIAGYGMSSA-N	253.143	2.774	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)c2ccc(Cl)c(O)c2)[nH]1	1857686651	AVZVHFFVOQTZFZ-QMMMGPOBSA-N	279.727	2.568	0	50	CFAA	
Cc1ccnc(NC(=O)COc2ccc3c(c2)CCC3)c1	12523614	GMLZORLKHXGGSX-UHFFFAOYSA-N	282.343	2.896	0	50	CFAA	
O=c1cc(-c2ccccc2)nc(NNc2ccccc2)[nH]1	13303727	AEDCKXOAXKXYHI-UHFFFAOYSA-N	278.315	2.876	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccccc2Cl)CC1	16603110	GEYNXGOTAFOORB-UHFFFAOYSA-N	280.799	2.944	0	50	CFAA	
CC(=C\C(=O)O)/C(=C\c1ccc(Cl)cc1)C(=O)O	4467407	CYCPDBBDXDVQNH-JMFBPXTISA-N	266.680	2.839	0	50	CFAA	
CCOC(=O)c1cnc2c(C)cccc2c1NC[C@@H](C)O	97655	BBVIFGQHMCFQEQ-LLVKDONJSA-N	288.347	2.513	0	50	CFAA	
CO[C@]1(C)CCCN(C(=O)c2onc3c2CCCC3)CC1	614272640	NPPOPWHQOHNREX-MRXNPFEDSA-N	292.379	2.585	0	50	CFAA	
CC1(C)O[C@H]2C[C@H](NCc3cccc(O)c3Cl)C[C@H]2O1	922870928	URTKWQGZDIKFFL-UOJUARBOSA-N	297.782	2.818	0	50	CFAA	
NC(=O)[C@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1	757121	AVDQZGGUVJXHCZ-JTQLQIEISA-N	287.190	2.691	0	50	CFAA	
Cc1cc(N2C[C@H](C)[C@@H](C(=O)O)C2)nc2ccccc12	383866836	YYSGPQQVPNFYBA-AAEUAGOBSA-N	270.332	2.700	0	50	CFAA	
C[C@]1(C(=O)O)CCCN1C(=O)[C@@H]1CCC=CCCC1	718982227	JEPRAXKUXHREIA-IUODEOHRSA-N	265.353	2.589	0	50	CFAA	
Cn1cnc2nc(-c3ccccc3OC(F)(F)F)ncc21	2100473273	IJQSLGWGTARLAH-UHFFFAOYSA-N	294.236	2.929	0	50	CFAA	
Cc1ccncc1CN(C)C(=O)c1cncc2[nH]ccc12	2325822616	FDEHDFOUFYWLDO-UHFFFAOYSA-N	280.331	2.539	0	50	CFAA	
COC(=O)c1cccc(CCNC(=O)OC(C)(C)C)c1	141558215	GDNVJKURBWWZMR-UHFFFAOYSA-N	279.336	2.540	0	50	CFAA	
CC[C@@H](C(=O)NCc1ccncc1)c1ccccc1	30799	RWQPVSKWCCBCND-OAHLLOKOSA-N	254.333	2.892	0	50	CFAA	
CC(C)N(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C(C)C	200047	SJAREKSEVBZWPM-NWDGAFQWSA-N	255.358	2.523	0	50	CFAA	
CC[C@@H](C(=O)Nc1sccc1C(N)=O)c1ccccc1	1054883	YORRSKCXVNSFKB-LLVKDONJSA-N	288.372	2.979	0	50	CFAA	
CCc1cc(O)ccc1-c1cnc2c(OC)nccn12	2356157433	KJINSPULSFBBNG-UHFFFAOYSA-N	269.304	2.673	0	50	CFAA	
C[C@](O)(CNCc1ccc2cn[nH]c2c1)c1ccccc1	114508306	HXSCQWJAKNTRBK-KRWDZBQOSA-N	281.359	2.560	0	50	CFAA	
CN(C[C@H]1C[C@H]2C=C[C@H]1C2)C[C@H](O)c1ccccc1	103522078	RKZYJICXORMJNZ-LLLHUVSDSA-N	257.377	2.864	0	50	CFAA	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CCCCCC2)C1	59740324	ZNOBJYONARDBOE-CQSZACIVSA-N	294.439	2.674	0	50	CFAA	
CC(C)N1CCN(Cc2ccccc2Cl)C[C@@H]1CCO	23358723	RPLVKGYENHHYSA-HNNXBMFYSA-N	296.842	2.617	0	50	CFAA	
CNc1ccnc(NCc2nc(C(C)(C)C)cs2)n1	65373495	SXPCZMHRNLTADW-UHFFFAOYSA-N	277.397	2.884	0	50	CFAA	
COC(=O)[C@H]1CCN(C[C@H](c2ccccc2)C(C)C)C1	252537378	KZZJTMLMGYGYIT-HOTGVXAUSA-N	275.392	2.921	0	50	CFAA	
C[C@@H](NC(=O)NCC1CCC(C)(C)CC1)c1cnn(C)c1	120008575	YRMLAXAVXNWNCX-GFCCVEGCSA-N	292.427	2.997	0	50	CFAA	
c1cc(-c2ccc3c(c2)OCO3)nc(N2CCCCC2)n1	67320809	VLQVKMIREFBADY-UHFFFAOYSA-N	283.331	2.863	0	50	CFAA	
COc1ccccc1-c1cnn2c(C)c(C(C)=O)cnc12	22607348	PPYLRMXZJAQFCL-UHFFFAOYSA-N	281.315	2.916	0	50	CFAA	
CC(C)(C)CCNc1nc(N)nc2ccc(C(=O)O)cc12	65393414	SUPIIWQURFOPOJ-UHFFFAOYSA-N	288.351	2.758	0	50	CFAA	
CCOc1ccccc1NC(=O)c1ccn(CC)n1	1000027	MKVQYAOHFZDWAN-UHFFFAOYSA-N	259.309	2.554	0	50	CFAA	
Cc1ccc(C(=O)N2CCC(c3cnccn3)CC2)c(C)n1	364972065	MPTJQTKVAIFKJW-UHFFFAOYSA-N	296.374	2.508	0	50	CFAA	
Clc1ccc(CN2CC(N3CCCCC3)C2)o1	215430871	UINXTBQGXJOVOU-UHFFFAOYSA-N	254.761	2.603	0	50	CFAA	
O=C(Nc1nccs1)N1CCC(C(F)(F)F)CC1	174245454	XVIPJZBHOGBHOX-UHFFFAOYSA-N	279.287	2.949	0	50	CFAA	
Clc1ccc(-c2cc(Cn3ccnn3)on2)cc1	128048206	JBLKLXAEYACHNT-UHFFFAOYSA-N	260.684	2.635	0	50	CFAA	
N[C@@H]1CCCN(C(=O)Cc2cccc3ccccc23)CC1	72143033	UFSROEFCQJJIHH-MRXNPFEDSA-N	282.387	2.722	0	50	CFAA	
Cn1ccc(CN2CCC[C@@H](Cc3ccccc3)C2)n1	378351293	ROTDSLYQMINQOR-INIZCTEOSA-N	269.392	2.875	0	50	CFAA	
O=NC=C1C=CN(CC(=O)N2CCCc3ccccc32)C=C1	38278160	HJQRRJVCERRING-UHFFFAOYSA-N	295.342	2.959	0	50	CFAA	
O=C(Nc1ccc2c(c1)-c1ccccc1C2)[C@H]1CCCN1	216625226	YYFWXPWIJVWXFW-QGZVFWFLSA-N	278.355	2.948	0	50	CFAA	
COCC1(CNC(=O)c2ccc(C)s2)CCCC1	223408755	UJFRMSWJVACUAM-UHFFFAOYSA-N	267.394	2.993	0	50	CFAA	
CCCn1cc(C(=O)N2CC(C)(CC(F)(F)F)C2)cn1	457111341	FSNGTTYDICUMEH-UHFFFAOYSA-N	289.301	2.708	0	50	CFAA	
Cn1cc(I)c(-c2ccccc2)n1	223253537	SOUIFOXXSMFKRP-UHFFFAOYSA-N	284.100	2.692	0	50	CFAA	
N[C@@H]1CCCCN(C(=O)OCc2ccccc2Cl)C1	82162589	JVJWKJGOINHZNY-GFCCVEGCSA-N	282.771	2.790	0	50	CFAA	
O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1CCCNC1	41327766	BGUUQDKRCNYJFQ-SNVBAGLBSA-N	257.255	2.888	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@@H](C)c2cccnc2)no1	82125888	BMLANXGJIWVJTF-NSHDSACASA-N	273.336	2.855	0	50	CFAA	
O=C(N[C@H]1COC2(CCCCC2)C1)c1ccc(Cl)cn1	426361914	IRKLHRBHQOGYOT-GFCCVEGCSA-N	294.782	2.957	0	50	CFAA	
O=C(COc1ccc(Oc2nccs2)cc1)NC1CC1	178200831	ROOQTNBUZBXBKD-UHFFFAOYSA-N	290.344	2.593	0	50	CFAA	
CN1CCCC[C@@H]1CCn1c(=O)ccc2ccccc21	95378634	JJJVAGXTCZXELK-OAHLLOKOSA-N	270.376	2.876	0	50	CFAA	
Cc1cc(Br)c(N)c(Br)c1N	334160937	PDSVPANWMKCJSL-UHFFFAOYSA-N	279.963	2.684	0	50	CFAA	
CCc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	239128731	KRSDANYPYVMUDV-DDHJSBNISA-N	285.343	2.710	0	50	CFAA	
O[C@H](CN1CC(c2nc3ccccc3[nH]2)C1)c1ccccc1	244811696	SJNDACPAOINFBQ-QGZVFWFLSA-N	293.370	2.696	0	50	CFAA	
C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@]1(O)C(F)(F)F	261509064	ZMTDCSZCEVEBCD-JOYOIKCWSA-N	297.317	2.947	0	50	CFAA	
COc1cccc2ncn([C@H](C)c3ncccc3C)c(=O)c12	584887442	GVGBURZSISGESF-GFCCVEGCSA-N	295.342	2.718	0	50	CFAA	
Cc1cc(Cl)cc2c(=O)n(C[C@H]3CCCOC3)cnc12	584900012	ZIMXVRFRYAFSJQ-LLVKDONJSA-N	292.766	2.785	0	50	CFAA	
Cn1nc2c(c1CNc1ccc3nsnc3c1)CCC2	1875286050	KUHHFLXDNXTPLL-UHFFFAOYSA-N	285.376	2.526	0	50	CFAA	
O[C@H]1CC[C@@H](N[C@@H](c2ncc[nH]2)C2CCCCC2)CC1	1875273090	OJEBMVVWZZTGGS-QLFBSQMISA-N	277.412	2.924	0	50	CFAA	
Cc1n[nH]cc1CN(C)[C@H](C(=O)O)c1ccccc1Cl	1875283388	QJRLHGFMDWJDBN-ZDUSSCGKSA-N	293.754	2.629	0	50	CFAA	
Cc1nc2ccc(-n3cc([C@@H]4CCCNC4)nn3)cc2s1	887426609	MOBIIRLUSYVIPR-LLVKDONJSA-N	299.403	2.652	0	50	CFAA	
O=C(c1ccc2nc(O)[nH]c2c1)N1CC[C@H]1C1CCCC1	889396545	JHUVXXOEGZGDDW-AWEZNQCLSA-N	285.347	2.673	0	50	CFAA	
COCc1nccc(NC[C@@H]2CCN(c3ccccc3)C2)n1	891795161	CJDMGKZRUYXFHM-AWEZNQCLSA-N	298.390	2.561	0	50	CFAA	
CC(C)[C@@](C)(O)CNc1nc2ccc(F)cc2o1	892471433	SODNCOYLEMVDML-ZDUSSCGKSA-N	252.289	2.786	0	50	CFAA	
O=C(O)c1cccc(C(=O)N2CCCC[C@@H]2C(F)F)c1	630293359	ROPXJWZERCWCCV-LLVKDONJSA-N	283.274	2.645	0	50	CFAA	
CCc1cnc(SC[C@]23CCCC[C@H]2CC(=O)O3)[nH]1	585133124	UVYBGJPVZRBQHY-IINYFYTJSA-N	280.393	2.940	0	50	CFAA	
COc1nc(C)cc(N[C@@H](C)c2ncc(C)s2)n1	680621854	JFZFWSZLXGTFDY-VIFPVBQESA-N	264.354	2.732	0	50	CFAA	
CCCc1cnc(NC(=O)[C@@H]2O[C@@H](C)C[C@@H]2C)s1	225701772	ZSNHIJDNPYTACR-ATZCPNFKSA-N	268.382	2.848	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)c1ncoc1C1CC1	1615562704	XYCUYUASMFGZHK-LBPRGKRZSA-N	285.347	2.961	0	50	CFAA	
CC(=O)N(CCC(=O)O)c1ccc(Cl)c(Cl)c1	5283441	NCZAZDILRBKJIO-UHFFFAOYSA-N	276.119	2.821	0	50	CFAA	
C[C@@H]1CCCCN1Cc1nc(-c2ccccn2)no1	11873288	XOGJDGLHUZSSOF-LLVKDONJSA-N	258.325	2.506	0	50	CFAA	
O=C(Nc1cccnc1NC(=O)c1ccco1)c1ccco1	13208152	HCAHHFBODBWOJB-UHFFFAOYSA-N	297.270	2.772	0	50	CFAA	
CCCCN(C)c1ccc(-c2nc(COC)no2)cn1	15077225	XWBCKXYYPNTDEQ-UHFFFAOYSA-N	276.340	2.514	0	50	CFAA	
Nc1nc2cc(F)c(Br)c(F)c2s1	15442804	CBPDGHHPFIGTAP-UHFFFAOYSA-N	265.082	2.919	0	50	CFAA	
CCN1CCN([C@H](C)CCc2ccc(OC)cc2)CC1	19637652	JFYUXPZOHQKXGW-OAHLLOKOSA-N	276.424	2.654	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCc2ccccc2)cs1	19787609	BRSCPBOQINQQFN-UHFFFAOYSA-N	273.357	2.810	0	50	CFAA	
C[C@@H]1CON(C(=O)CSc2ccc(Cl)cc2)C1	1857693965	UXSXEVDTLRVXKX-VIFPVBQESA-N	271.769	2.842	0	50	CFAA	
Cc1c[nH]c(-c2nccn2-c2c(C)nn(C(C)C)c2C)n1	1857706842	SSDKGZYROFIPGM-UHFFFAOYSA-N	284.367	2.965	0	50	CFAA	
Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O	406632	QGMBPHSYAMSDPV-UHFFFAOYSA-N	295.294	2.802	0	50	CFAA	in-vitro
CSCc1cccc(CNC(=O)[C@@H]2CCO[C@@H]2C)c1	225468795	IBOGRWIWZSIHQV-BXUZGUMPSA-N	279.405	2.591	0	50	CFAA	
Cc1cscc1C(=O)N(C)C[C@@H]1CCn2ccnc2C1	328618732	DZPAERDUEHFZBZ-GFCCVEGCSA-N	289.404	2.588	0	50	CFAA	
CC(C)c1nc(N2CCC[C@]3(CCNC3)C2)c2cc[nH]c2n1	634809070	JWYWXXQALTUAAT-QGZVFWFLSA-N	299.422	2.661	0	50	CFAA	
CN(C(=O)N1CCCC[C@@H]1c1ccnn1C)C1CCCC1	241383441	MVJWPSVROUXVBA-OAHLLOKOSA-N	290.411	2.942	0	50	CFAA	
CCC[C@](C)(CC)C(=O)NC[C@H]1CCC[C@@H](O)C1	252490094	KIZQIQYBEOUPPL-GUTXKFCHSA-N	255.402	2.870	0	50	CFAA	
Cc1cc(C)c(C)c(S(=O)(=O)NC(C)C)c1C	6314623	CEGPRJBGXUBALT-UHFFFAOYSA-N	255.383	2.607	0	50	CFAA	
C[C@]1(O)CCOC2(CCN(CC3CCCCC3)CC2)C1	1704337337	ZZEOMARAZBSBQX-INIZCTEOSA-N	281.440	2.963	0	50	CFAA	
CC1=CCN(C(=O)Nc2cccc3nsnc23)CC1	861599373	WHTYJCYFQSSOML-UHFFFAOYSA-N	274.349	2.875	0	50	CFAA	
CC(C)c1nocc1C(=O)N[C@@H]1C[C@@H](O)c2ccccc21	862191192	KILIWKYROSNOND-ZIAGYGMSSA-N	286.331	2.706	0	50	CFAA	
CCOc1ccc(C(=O)N2CCCCC2)cc1OC	613315	ATJHIUWGAMWNEH-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
CO[C@@H](C(=O)O)c1cc(F)cc(C(F)(F)F)c1	147853635	FVCUATYNYXAZGF-MRVPVSSYSA-N	252.163	2.617	0	50	CFAA	
COc1ccccc1CNC(=O)c1ccc(NC(C)=O)cc1	60670	WTCSABZAFYYLBB-UHFFFAOYSA-N	298.342	2.584	0	50	CFAA	biogenic
Cc1cccnc1NC(=S)NC(=O)c1cccs1	67494	NCBSEFLBPQTPAA-UHFFFAOYSA-N	277.374	2.578	0	50	CFAA	
CNc1nc(=O)c2ccccc2n1Cc1ccc(F)cc1	396976	CZXKDQBTLOMDAN-UHFFFAOYSA-N	283.306	2.626	0	50	CFAA	
CN(C)c1ccc(C(=O)OCC(=O)c2ccccc2)cc1	450414	YGIIZAJGVFBHOW-UHFFFAOYSA-N	283.327	2.792	0	50	CFAA	
COc1ccccc1OCC(=O)N1[C@H](C)CCC[C@H]1C	471097	IETUYBIQVIPXIT-CHWSQXEVSA-N	277.364	2.864	0	50	CFAA	
CC(C)c1ncc([C@H](O)c2ccc(N(C)C)cc2)n1C	509806	XBHHXVMOKUWHOX-OAHLLOKOSA-N	273.380	2.691	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc(F)cc1F)[C@@H]1CCCO1	610809	NJSPXYXFHJVPAI-UFBFGSQYSA-N	270.279	2.654	0	50	CFAA	
Cc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2)cc1	1952784	UPOKXWYTSBUETD-UHFFFAOYSA-N	276.313	2.575	0	50	CFAA	
CC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O	2021649	GWPXUNTVFUYEFS-UHFFFAOYSA-N	265.268	2.690	0	50	CFAA	
CNc1cc(C(F)(F)F)nc(-c2ccccn2)n1	1387855	IQDIAIFUSSBIAG-UHFFFAOYSA-N	254.215	2.599	0	50	CFAA	
CN(CCc1ccccn1)C(=O)c1ccc(F)cc1	2786654	MOPIBBXXAWKHCI-UHFFFAOYSA-N	258.296	2.535	0	50	CFAA	
Cc1ccc(CNC(=O)C(=O)Nc2cccc(C)c2)cc1	2993866	NUKIBRQMWJTOAF-UHFFFAOYSA-N	282.343	2.558	0	50	CFAA	
CC(C)OC(=O)c1ccc(C(=O)OC(C)C)cc1	3638029	HWUDSKSILZNHRX-UHFFFAOYSA-N	250.294	2.817	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O	6882703	POJYGQHOQQDGQZ-OUAUKWLOSA-N	269.341	2.639	0	50	CFAA	
C[C@H]1[C@@H](N)CCN1C(=O)N[C@H](C)c1ccc(F)cc1Cl	417681147	JCSXGXKJCONWRB-ZDMBXUJBSA-N	299.777	2.671	0	50	CFAA	
Cc1cc(C)nc(N(C)CCc2nc3ccccc3[nH]2)n1	67604603	GFDISWOTRNSRRJ-UHFFFAOYSA-N	281.363	2.649	0	50	CFAA	
COc1ccc(-c2ccc(CNC(C)=O)cn2)c(C)c1	65427313	OYBOFEWKVSIVDE-UHFFFAOYSA-N	270.332	2.702	0	50	CFAA	
Nc1ccc(OCC2CC2)cc1I	117311303	MPJMGKDQACORFB-UHFFFAOYSA-N	289.116	2.662	0	50	CFAA	
CCOC(=O)[C@@H]1CCc2ccc(Br)cc2C1=O	113856166	NVPPZACQBBTTSF-SNVBAGLBSA-N	297.148	2.757	0	50	CFAA	
CCNC(=O)c1cccc(-n2ccc(-c3cccnc3)n2)c1	65380383	XOXANBQESFLXIL-UHFFFAOYSA-N	292.342	2.684	0	50	CFAA	
CCCc1c(N)cnn1-c1cc(F)c(OC)cc1F	170594082	KIGOTOVORIPTQL-UHFFFAOYSA-N	267.279	2.694	0	50	CFAA	
CN(C)CCn1ccc(-c2cccc(-c3cnccn3)c2)n1	23619094	UCYXUHPVPLRDGI-UHFFFAOYSA-N	293.374	2.569	0	50	CFAA	
O=C(O)C[C@H]1CCCN(c2nc3ccccc3o2)C1	34924870	NAIQTMXIRACLBD-SNVBAGLBSA-N	260.293	2.519	0	50	CFAA	
O=C(O)CCCCCCCNC(=O)c1ccccc1O	1893718	NJEKDCUDSORUJA-UHFFFAOYSA-N	279.336	2.547	0	50	CFAA	biogenic,in-man
CCN1CCC[C@@H](NCC2CCN(C3CCCC3)CC2)C1	65381895	WCOBHBJVUXGATQ-QGZVFWFLSA-N	293.499	2.715	0	50	CFAA	
Cc1cc(NCc2cncn2CC(C)C)n2nc(C)cc2n1	72421263	JNJSJOYKUSHTPA-UHFFFAOYSA-N	298.394	2.811	0	50	CFAA	
Cn1ccc([C@H](NC(=O)c2ccccc2O)C(F)(F)F)c1	156855518	XUEMDUIUWSNBEH-LBPRGKRZSA-N	298.264	2.764	0	50	CFAA	
CC[C@H](C)[C@@H](C)N[C@H]1CCN(c2ccccc2)C1=O	246018534	KLUDHUUYDSZNDM-GUTXKFCHSA-N	260.381	2.816	0	50	CFAA	
CCN1CCC[C@H](CNC(=O)c2scnc2C(C)C)C1	448824292	RHWDIPMMJSYGCP-GFCCVEGCSA-N	295.452	2.728	0	50	CFAA	
O=C(NC1(C(F)(F)F)CCOCC1)c1ccc(Cl)o1	334233897	PBEONCDFVDOLHX-UHFFFAOYSA-N	297.660	2.774	0	50	CFAA	
Cc1nc(C)n([C@@H]2CCCN(C(=O)/C=C/C(C)(C)C)C2)n1	374233952	DNVSSDZCULMWPI-MYSGNRETSA-N	290.411	2.661	0	50	CFAA	
Cc1cccc2cc(C(=O)N3C[C@H]4CC[C@@H]3CN(C)C4)oc12	215901800	SDJIKFVEOGHREF-DZGCQCFKSA-N	298.386	2.907	0	50	CFAA	
O=C(O)Cc1ccccc1NC(=O)CCC1CCC1	238067250	VDDRTOVXNCAPCP-UHFFFAOYSA-N	261.321	2.833	0	50	CFAA	
CCc1cc2nncn2c(SCCCCF)n1	285345196	ZTTDTPPJRMIFQB-UHFFFAOYSA-N	254.334	2.529	0	50	CFAA	
CC[C@@H](NC(=O)CN1CCCCCC1)c1ccc(C)cn1	222233241	VWJVLBHVAWGCBB-OAHLLOKOSA-N	289.423	2.833	0	50	CFAA	
CCc1nc(NCCOC)c2cc(C)sc2n1	41090643	SNEDHCJLMIVZBP-UHFFFAOYSA-N	251.355	2.620	0	50	CFAA	
Cc1ccnc(N[C@@H](CCN(C)C)c2ccccc2)n1	95356178	ACDGKRBMCILGLZ-HNNXBMFYSA-N	270.380	2.890	0	50	CFAA	
O=C(Nc1nccs1)N[C@H]1CC12CCCCC2	180032283	BWTQVCAIRVUCCG-VIFPVBQESA-N	251.355	2.987	0	50	CFAA	
CCCc1nnc(NCc2cn3c(C)cccc3n2)o1	95352415	USEDLQBJTPTCFH-UHFFFAOYSA-N	271.324	2.590	0	50	CFAA	
O=C1C[C@@H](c2ccccc2)CN1Cc1nccn1C1CC1	95530110	HIWMXNAEEQEPFE-CQSZACIVSA-N	281.359	2.734	0	50	CFAA	
CSC[C@H](C)NC(=O)N1CCC[C@@H]2CCC[C@H]21	245281289	AMDBYUHMVPFGGZ-SDDRHHMPSA-N	256.415	2.712	0	50	CFAA	
O=C(c1cccc2ncsc12)N1CC[C@H](n2ccnc2)C1	1940195338	MWMUTDNWUUSUAI-NSHDSACASA-N	298.371	2.580	0	50	CFAA	
O=C(O)C(=O)c1ccc(Cl)c(C(F)(F)F)c1	725262034	SHSNZQVWQUCNOR-UHFFFAOYSA-N	252.575	2.626	0	50	CFAA	
CCc1nc(C)c(C(=O)N(C)Cc2cc(C(C)C)no2)o1	584891644	LMYPGBIIOOFBMH-UHFFFAOYSA-N	291.351	2.929	0	50	CFAA	
Cc1cc(C(=O)N(C)C[C@@H]2Cc3ccccc3O2)cc(C)n1	584889535	NBTYXCYNPXYROJ-INIZCTEOSA-N	296.370	2.774	0	50	CFAA	
NCc1cc(Br)ccc1OC(F)(F)F	66325568	NJQPNUQKZRXPOS-UHFFFAOYSA-N	270.048	2.806	0	50	CFAA	in-vitro
CC(C)C[C@H](C)OC(=O)NCc1cc(O)nc(C2CC2)n1	952880112	BRFUBIVHXCVMQQ-JTQLQIEISA-N	293.367	2.720	0	50	CFAA	
CN1Cc2ccccc2[C@@H](NCc2cc(C3CC3)n[nH]2)C1	1875272033	OBHJMVOPMUPZAF-KRWDZBQOSA-N	282.391	2.563	0	50	CFAA	
COc1ccc(-c2cccc3c2CNC3=O)cc1CN(C)C	1875283358	OWXRPHFQQIECFA-UHFFFAOYSA-N	296.370	2.667	0	50	CFAA	
CCCn1nccc1-c1csc(O[C@@H]2CCOC2)n1	1875268822	IHDFOYJNGAEWIO-SNVBAGLBSA-N	279.365	2.584	0	50	CFAA	
C[C@H]1CC2(CCNCC2)CN1C(=O)[C@@H]1C[C@H]1C(C)(C)C	876933710	XDLOPBDLLRHRQS-BFHYXJOUSA-N	278.440	2.659	0	50	CFAA	
CC(C)[C@@H]1C[C@@H](CNCc2ccc(C(=O)O)cc2)CCO1	170090912	QRKPZWWMEJHJNF-HOCLYGCPSA-N	291.391	2.926	0	50	CFAA	
CCc1ncc(CN2CCC[C@@H]2c2cc(C)no2)cn1	580048539	IRBVQOYFXDFJIL-CYBMUJFWSA-N	272.352	2.673	0	50	CFAA	
C=CC(=O)N1CCC[C@H]1Cn1c(C)nc2ccccc21	685940787	VFAANAUUBAFMNM-ZDUSSCGKSA-N	269.348	2.522	0	50	CFAA	
COCCC1CCN(CC(C)(C)CN2CCCC2)CC1	1506399009	VRLINZDJJWYYHA-UHFFFAOYSA-N	282.472	2.857	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)C2CCCCC2)nc1	315546	SFZVJJPDJPHMLA-UHFFFAOYSA-N	277.393	2.783	0	50	CFAA	
Cc1cc(Br)c2[nH]c(C(=O)O)cc2c1	3748650	FEKBHGAFULIULQ-UHFFFAOYSA-N	254.083	2.937	0	50	CFAA	in-vitro
CN(Cc1nc(-c2ccc(F)c(F)c2)no1)C1CCC1	135254977	YEFLLWAVHGUUSA-UHFFFAOYSA-N	279.290	2.999	0	50	CFAA	
CCOc1cc(/C=C/[N+](=O)[O-])cc(Br)c1O	860060	CCDAKERDCYBSDH-ONEGZZNKSA-N	288.097	2.801	0	50	CFAA	
C/C(=C(/F)C(=O)NCc1ccc2oc(N)nc2c1)C1CC1	1615550179	QONHVWQBNJLOEN-JYRVWZFOSA-N	289.310	2.680	0	50	CFAA	
C[C@]1(CO)CCCN(C(=O)c2sccc2Cl)C1	218810515	PJWOTXNSQIXNOC-LBPRGKRZSA-N	273.785	2.636	0	50	CFAA	
CCn1nc([C@@H](C)O)nc1-c1scc2c1CCCC2	1857674180	WAITUWPIHVWWCC-SECBINFHSA-N	277.393	2.959	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)c1cnn(Cc3ccccc3)c1)C2	1772814708	OUGDCGYLFRBISO-WMZOPIPTSA-N	295.386	2.804	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)c1cccc(-c3ncc[nH]3)c1)C2	1772819238	HRIATUOFGYCYMN-BBRMVZONSA-N	267.332	2.559	0	50	CFAA	
C=CN1CCCC[C@@H](C(=O)c2ccc(C)cc2)C1=O	12404580	SEESRPLDEZMTOA-AWEZNQCLSA-N	257.333	2.950	0	50	CFAA	
Cc1c(N)cc(Cl)cc1I	14985653	HQLVDQVRDDXAPF-UHFFFAOYSA-N	267.497	2.835	0	50	CFAA	
O=S(=O)(Cc1cccc(Cl)c1)Nc1cccnc1	16577770	PQGXNVZTQILGEG-UHFFFAOYSA-N	282.752	2.677	0	50	CFAA	
Cc1oc(-c2cc(F)ccc2F)nc1CN1CCOCC1	15073493	WGACIMNRSOZCOE-UHFFFAOYSA-N	294.301	2.760	0	50	CFAA	
Clc1nc2[nH]ccc2c(=NCc2cccs2)[nH]1	1875272148	NLQGVLQNIPBFJA-UHFFFAOYSA-N	264.741	2.707	0	50	CFAA	
O=C(NC[C@]12CCC[C@H]1OCC2)c1cc2c([nH]1)CCCC2	830758967	CBMGMYCMZZAKCW-NVXWUHKLSA-N	288.391	2.583	0	50	CFAA	
Cc1cnc(CNC(=O)[C@H]2OCCc3ccccc32)c(C)c1	831553492	PAVJNINMBREDBK-KRWDZBQOSA-N	296.370	2.629	0	50	CFAA	
CC1(C)C(C)(C)C1(C)C(=O)N1CCC[C@H](n2cncn2)C1	931993159	XGABSVBFTFSMTA-LBPRGKRZSA-N	290.411	2.514	0	50	CFAA	
Cc1cnc(CN(C)C(=O)NC(C(C)C)C(C)C)[nH]1	584899898	UBTNVDVOFXRCMY-UHFFFAOYSA-N	266.389	2.540	0	50	CFAA	
CNC1=Nc2ccc(Cl)cc2C(c2ccc[nH]2)=NC1	5304	LEAKQIXYSHIHCW-UHFFFAOYSA-N	272.739	2.769	0	50	CFAA	
COC[C@]1(C2CC2)CCCN1Cc1nc(C2CCC2)no1	2325760991	BWEUIPGYJCUCPA-INIZCTEOSA-N	291.395	2.728	0	50	CFAA	
Cc1nocc1CN1C[C@@H](C(=O)O)CCC12CCCCC2	2325791903	HJHMPKWRWSMGHJ-ZDUSSCGKSA-N	292.379	2.983	0	50	CFAA	
O=C(c1ccccc1)c1cnc2ccc(Cl)nn12	152982	DWEXNPGMMTWOKC-UHFFFAOYSA-N	257.680	2.614	0	50	CFAA	
CCC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C	392021	JPVUNRZZXRGUBY-ZDUSSCGKSA-N	257.330	2.641	0	50	CFAA	
COc1ccc(CC(=O)Nc2cccc(C(=O)O)c2C)cc1	211693	CJWQGASYHQDZIX-UHFFFAOYSA-N	299.326	2.883	0	50	CFAA	biogenic
CN1CCC(N(C)Cc2ccc(Br)cc2)CC1	237375	LPWKXZCPKXYWEJ-UHFFFAOYSA-N	297.240	2.975	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccc(F)cc2)CC1	240004	ATWGWMKYWAEZQF-UHFFFAOYSA-N	265.328	2.601	0	50	CFAA	
O=C1[C@@H](c2ccccc2)NC(=S)N1Cc1ccccc1	270563	LVARGUTUGFHONI-CQSZACIVSA-N	282.368	2.645	0	50	CFAA	
Cc1cccc(NC(=O)c2cccc(-n3cnnn3)c2)c1C	418353	WNCARGNDDPUAEB-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)n1nnc2ccccc21	450045	WPJJIQYSOSVKMD-UHFFFAOYSA-N	287.706	2.782	0	50	CFAA	
CCCCNC(=O)OCc1cc(OC)c(OC)c(OC)c1	2165452	WZTPYHNELXSDGI-UHFFFAOYSA-N	297.351	2.739	0	50	CFAA	
C[C@@H]1CN(C)[C@H](C)C[C@]1(CCN)Cc1ccccc1	4154858	RYJLDVIZDHEQLN-BFYDXBDKSA-N	260.425	2.924	0	50	CFAA	
Cc1cc(C)cc(NC(=O)N[C@@H](C)[C@@H]2CCCO2)c1	6700067	ITIKCTHGVYUHHY-JSGCOSHPSA-N	262.353	2.992	0	50	CFAA	
CC[C@@H](C)NCCOCCOc1ccc(C)cc1OC	2823577	QCADWUZQBCWTNK-CQSZACIVSA-N	281.396	2.787	0	50	CFAA	
O=Cc1cc(Cl)ccc1OCCCCN1CCOCC1	20639531	PMXPEGDBKFZVFD-UHFFFAOYSA-N	297.782	2.644	0	50	CFAA	
C[C@]1(O)ON=C(c2ccccc2)[C@@H]1c1ccccc1	22057555	LOFHVOCXHGAVHL-HOCLYGCPSA-N	253.301	2.913	0	50	CFAA	in-vitro
Cc1nc(CN(C)Cc2cc(C(F)(F)F)n[nH]2)cs1	20781523	XNOIYCOSRNIZHV-UHFFFAOYSA-N	290.314	2.825	0	50	CFAA	
Cc1cccnc1CNC(=O)[C@@H](C)n1cnc2ccccc21	171573331	SODZVNHDZQRVGB-CYBMUJFWSA-N	294.358	2.617	0	50	CFAA	
CCOc1ccccc1N(C)S(=O)(=O)c1ccccc1	28580336	UEIBFQLJYAOXQA-UHFFFAOYSA-N	291.372	2.910	0	50	CFAA	
O=C(c1csc(-c2cccs2)n1)N1CCCOCC1	20868522	BWHFOUCSCZYFTN-UHFFFAOYSA-N	294.401	2.734	0	50	CFAA	
C=Cc1cccc(CN2CCC[C@@]3(CCNC3)C2)c1	67674204	FVCHJIWWQZZSMQ-KRWDZBQOSA-N	256.393	2.905	0	50	CFAA	
C[C@@H](CNC(=O)C(C)(C)c1ccccc1)Oc1cccnc1	67432806	YVBVQNLWVWEIMW-AWEZNQCLSA-N	298.386	2.943	0	50	CFAA	
CC[C@H]1COCCN1C(=O)c1ccc(-c2ccccc2)n1C	77302403	MQBQGOSQWWHVIV-HNNXBMFYSA-N	298.386	2.943	0	50	CFAA	
c1coc(CN2CCC(Cn3cc(C4CC4)nn3)CC2)c1	20638163	ZVYUIFIOYDURDP-UHFFFAOYSA-N	286.379	2.661	0	50	CFAA	
Cc1ccc(-c2csc3c(=O)n(C)cnc23)cc1	35512129	UIPHMIZSRZAPEE-UHFFFAOYSA-N	256.330	2.970	0	50	CFAA	
Cc1ccccc1CC[C@@H]1CCCN(C(=O)C2(N)CC2)C1	71753259	QHHMVRNIGLLYHE-HNNXBMFYSA-N	286.419	2.658	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(C(F)(F)F)nn1C	2780542	QSQKGNIFBZPNJI-RKDXNWHRSA-N	289.301	2.842	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1Cc1cccc2nonc12	253426307	ZDJDMUHRQPADKD-AWEZNQCLSA-N	297.362	2.900	0	50	CFAA	
COC[C@H]1CCCN1C(=O)c1ccc(-c2ccccc2)n1C	215788192	BFPHTSBPNHJOTK-OAHLLOKOSA-N	298.386	2.943	0	50	CFAA	
Cc1ncc(C(=O)N2CCC(c3ccncc3)CC2)s1	77521044	GUMGTTGCHLHBFG-UHFFFAOYSA-N	287.388	2.866	0	50	CFAA	
N[C@@H]1CCC[C@@H]2CN(c3nc(C4CCCC4)ns3)C[C@H]21	333314680	SLMPYROMRQYGCV-JHJVBQTASA-N	292.452	2.759	0	50	CFAA	
CSc1ccc(CC(=O)N(C)Cc2ccon2)cc1	215491168	ZXZBWJUYIFZQLT-UHFFFAOYSA-N	276.361	2.598	0	50	CFAA	
O=C(Nc1c[nH]nc1-c1nccs1)NC1CCCCC1	333610500	GPRJXASLYVZZJD-UHFFFAOYSA-N	291.380	2.987	0	50	CFAA	
CC1(C)C[C@@H]1C(=O)NCc1nc2c(s1)CCCC2	334186114	GMVIZSYCAAUVIJ-SECBINFHSA-N	264.394	2.684	0	50	CFAA	
NC[C@@H]1CCCCN1C(=O)/C=C/c1cccc2cccnc12	237844914	YDRJSEZREZCWEM-SCOAYWHSSA-N	295.386	2.588	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CC[C@@H](c2cccnc2)C1	335554275	SQJAFBBTHMOLGF-XHDPSFHLSA-N	298.390	2.541	0	50	CFAA	
CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)CCN	77302717	MAPNVVAQYOQSKD-UHFFFAOYSA-N	284.359	2.786	0	50	CFAA	
CCCCc1nc(Cl)c(CN(C)Cc2nnc(C)o2)[nH]1	215536790	QHVLLRDPQCPVNP-UHFFFAOYSA-N	297.790	2.729	0	50	CFAA	
Cn1cc([C@@H]2C[C@H]2C(=O)OC[C@H]2C[C@H]3CC[C@H]2C3)cn1	241301099	LQITVFSOJWOBHL-ZZVJUGKHSA-N	274.364	2.503	0	50	CFAA	
Cc1cccc2[nH]c(CCC(=O)N3CCC[C@H]3C)nc12	177658132	ADNNMBMLIIAKBG-GFCCVEGCSA-N	271.364	2.815	0	50	CFAA	
NC1CC(c2cc(N3CCCCC3)nc(C3CC3)n2)C1	220204709	AEHHSYVWICLOGH-UHFFFAOYSA-N	272.396	2.549	0	50	CFAA	
O=C1CSc2ccccc2N1Cc1nccs1	95391020	JTERJEIUNZMCFN-UHFFFAOYSA-N	262.359	2.782	0	50	CFAA	
CCCCNC[C@H]1COc2c(Cl)cccc2C1=O	96026775	VMPTYONPMWDYDY-JTQLQIEISA-N	267.756	2.921	0	50	CFAA	
CCn1c(NC(=O)c2ccc(C(=O)O)o2)nc2ccccc21	237214670	VPHUTALTPIZWMV-UHFFFAOYSA-N	299.286	2.600	0	50	CFAA	
Cc1cc(C)c2c(NCc3nc(C4CC4)no3)ncnc2n1	95386718	VNMYGXKFHQWXFG-UHFFFAOYSA-N	296.334	2.514	0	50	CFAA	
CCOc1ccccc1CNC(=O)[C@H]1CCCCCN1C	97575095	OWOACSNAMIPAKW-OAHLLOKOSA-N	290.407	2.576	0	50	CFAA	
COc1ccc(CS(=O)(=O)Cc2ccccc2C)cn1	621993377	HIGFDJYINKRVBW-UHFFFAOYSA-N	291.372	2.514	0	50	CFAA	
C[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@@H]6[C@H]8[C@H]9[C@H]([C@H]1[C@@H]4[C@@H]9[C@H]56)[C@@H]([C@H]87)[C@@H]32	257358032	RHPOXLAHLPUPFZ-GTEOYHCXSA-N	274.407	2.850	0	50	CFAA	
Cc1ccccc1[C@H](CO)NC[C@H](O)CCc1ccccc1	544450897	FNXGIPUNQDDUGC-MJGOQNOKSA-N	299.414	2.612	0	50	CFAA	
Cc1ccc(NCCCNC(=O)C[C@H]2C=CCC2)nc1	265637292	UUEDECHQJMDZJJ-AWEZNQCLSA-N	273.380	2.665	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2ncoc2C)s1	534577175	JKIBMMUYBLCRPU-UHFFFAOYSA-N	279.365	2.630	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCc1cn2c(C)cccc2n1	584886852	AYLQVRGRSJCGFN-CYBMUJFWSA-N	297.406	2.580	0	50	CFAA	
Cc1ncsc1CN[C@@H](C)c1ncc(Cl)n1C	585135103	XQZJHMUYWFIOSI-QMMMGPOBSA-N	270.789	2.689	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ncc(C(=O)[C@@H]2CCOC2)s1	950757287	PPTSIGAMLVPYIE-MRVPVSSYSA-N	298.364	2.709	0	50	CFAA	
CC1(C)CN(C(=O)CCc2ncc[nH]2)[C@@H]1c1ccccc1	952887944	GSZPPCXTGGRNKK-MRXNPFEDSA-N	283.375	2.952	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(c2ccnc(F)c2)C1	953089823	YXPMAOGEBDCTKV-UHFFFAOYSA-N	252.289	2.555	0	50	CFAA	
Cc1nnsc1[C@H](C)Nc1cn(C)nc1C(C)C	1875285790	ZFBVLFBXTAXNBX-QMMMGPOBSA-N	265.386	2.877	0	50	CFAA	
CCC=C1CN(C(=O)c2ncn3c2COc2ccccc2-3)C1	1875312226	JAHYWOQXTTYZGB-UHFFFAOYSA-N	295.342	2.557	0	50	CFAA	
c1ccn(-c2cnc(N3CC[C@H](c4nccs4)C3)cn2)c1	1875392689	OOUSWTBRCPWNPY-LBPRGKRZSA-N	297.387	2.718	0	50	CFAA	
O=C(c1cc2c(s1)CNC2)N1CC=C(c2ccccc2)C1	1875330622	VMZMPNANWRHHMS-UHFFFAOYSA-N	296.395	2.891	0	50	CFAA	
CCCn1c(C)nc2cc(NC(=O)CCOC)ccc21	952973276	YXDDYENUVXBYIS-UHFFFAOYSA-N	275.352	2.730	0	50	CFAA	
COc1ccc(F)cc1CNc1n[nH]c(C(F)F)n1	1775987541	URMWNQYRQRDUQA-UHFFFAOYSA-N	272.230	2.502	0	50	CFAA	
Cc1[nH]nc(CNc2nc(C(F)(F)F)ns2)c1C	716480379	NBLLHZHMDJOYBS-UHFFFAOYSA-N	277.275	2.509	0	50	CFAA	
CCc1ccnc(C(=O)NC2(CC(=O)O)CCCCC2)c1	663119527	LFFVJYOMCYODEV-UHFFFAOYSA-N	290.363	2.551	0	50	CFAA	
CCc1ccc(CN(C)CCN(C)C2CCCC2)nc1	1506408155	CAZDWJPPKIEDAP-UHFFFAOYSA-N	275.440	2.950	0	50	CFAA	
Cc1csc(CN(C)C(=O)c2ncoc2C2CC2)n1	1506397827	IRPHRUYGELCTMR-UHFFFAOYSA-N	277.349	2.589	0	50	CFAA	
CCOC(C)(C)C(=O)N1CCC[C@]2(CCC[C@H]2OC)C1	1704338361	RWHFNSOOTFHCKF-CZUORRHYSA-N	283.412	2.609	0	50	CFAA	
CCCc1cnc(C)nc1NC[C@@H](C)N1CCCC1	1704354629	JYGNRJPVBPNWOV-GFCCVEGCSA-N	262.401	2.634	0	50	CFAA	
CCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21	19720697	WWSCONORIYWLLX-UHFFFAOYSA-N	259.353	2.557	0	50	CFAA	
CCc1ccccc1OCCCCN1CCOCC1	19770558	ZIYUVCTYXPUQPP-UHFFFAOYSA-N	263.381	2.740	0	50	CFAA	
COc1nc2ccccc2cc1-c1nnc2ccccn12	19837568	LEDBPSNALSNEGM-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCCCC3(C)C)n[nH]c21	1857529650	ZOZCZSGVPTYXKA-MNOVXSKESA-N	291.395	2.837	0	50	CFAA	
Cc1ccc(C)c(CN(C)C(=O)c2cn3c(n2)CCC3)c1	335443052	XEVZXJVCSKFZQV-UHFFFAOYSA-N	283.375	2.718	0	50	CFAA	
C[C@H]1CCC[C@H](N2CCN(Cc3ccncc3)CC2)C1	19496031	GVLRXWWWGGUALN-RDJZCZTQSA-N	273.424	2.778	0	50	CFAA	
c1ccc(C[C@H]2COC(Cc3ccccn3)=N2)cc1	219627190	WBCZOFONBRUOCR-HNNXBMFYSA-N	252.317	2.664	0	50	CFAA	
CC(C)CCc1noc(Cn2ccc(Cl)cc2=O)n1	902651389	UUYAYJXMNRXLDI-UHFFFAOYSA-N	281.743	2.522	0	50	CFAA	
Cc1cc(Cc2nc(C[C@@H]3COc4ccccc43)no2)no1	904157976	ASXPOPRPHOXHOA-LLVKDONJSA-N	297.314	2.676	0	50	CFAA	
C[C@@H](NC(=O)c1cc(Cl)nc(Cl)c1)c1ccnn1C	828971700	AVSIGFQHLPETDL-SSDOTTSWSA-N	299.161	2.613	0	50	CFAA	
Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1	229553675	WVOCWXLOYAPORM-UHFFFAOYSA-N	271.316	2.845	0	50	CFAA	
CC(C)c1nc(CN(C)Cc2cncn2C)cs1	67588633	GIWPKTPNPYSZRT-UHFFFAOYSA-N	264.398	2.632	0	50	CFAA	
O=C(O)C1(C(=O)NC2CCC(c3ccccc3)CC2)CC1	118989484	VOVWZEBMCWVBRS-UHFFFAOYSA-N	287.359	2.694	0	50	CFAA	
CCOC(=O)c1c(C)oc2ccc(OC(C)=O)cc12	291514	MQQLZGZIWPSUHH-UHFFFAOYSA-N	262.261	2.843	0	50	CFAA	biogenic
Cc1cc(C)n(-c2ncc(-c3ccccc3)cn2)n1	324612	NIVBTDYQZSEEIQ-UHFFFAOYSA-N	250.305	2.946	0	50	CFAA	
COc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1	342930	OJWGTYNLVIETLZ-STQMWFEESA-N	277.320	2.525	0	50	CFAA	
c1cncc(-c2nc(N3CCOCC3)c3ccccc3n2)c1	439419	DHGJMRBQLPLBGN-UHFFFAOYSA-N	292.342	2.528	0	50	CFAA	
CCOC(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12	2159972	NZZNEAKFEMHDJN-UHFFFAOYSA-N	296.300	2.622	0	50	CFAA	
CCN(CC)CCOC(=O)Nc1ccccc1OC	2171898	CXZAHOBNYAMCEO-UHFFFAOYSA-N	266.341	2.586	0	50	CFAA	
C[C@H](O)CNCCOc1ccccc1-c1ccccc1	2880812	WGROJIRSFGNJDF-AWEZNQCLSA-N	271.360	2.703	0	50	CFAA	
CC1(C)CC(NC(=S)NCc2ccco2)CC(C)(C)N1	4702313	HJZIOLOGYIYUJS-UHFFFAOYSA-N	295.452	2.553	0	50	CFAA	
COc1ccc(C(=O)NCc2ccco2)cc1Cl	4843161	QATSUAXYNJANMN-UHFFFAOYSA-N	265.696	2.872	0	50	CFAA	
CCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12	6662427	GVQSQGUDKREHJP-UHFFFAOYSA-N	287.392	2.871	0	50	CFAA	
CCc1ccc(Nc2nc(N)nc(C(F)(F)F)n2)cc1	6703243	JBKXSJWRXNRALP-UHFFFAOYSA-N	283.257	2.779	0	50	CFAA	
CCCN1CCN(C(=O)Nc2cccc(C)c2C)CC1	6741209	ZSBFSEOTNVMTCF-UHFFFAOYSA-N	275.396	2.863	0	50	CFAA	
O=C(CCc1ccncc1)N1CCSC[C@@H]1C1CCC1	416328181	ZLTDFYPIADEZEX-OAHLLOKOSA-N	290.432	2.758	0	50	CFAA	
Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	8766519	ZZLQGKUTUGIQNL-UHFFFAOYSA-N	250.301	2.785	0	50	CFAA	
CCCCN1C[C@H](C(=O)Nc2ccccc2Cl)CC1=O	9194234	LESWNAUYABZNBI-LLVKDONJSA-N	294.782	2.927	0	50	CFAA	
CCc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	101889400	NBBDOVAPLLURJD-DDHJSBNISA-N	269.344	2.785	0	50	CFAA	
CC(=O)c1[nH]c(C)c(C(=O)N(C)[C@H](C)c2ccon2)c1C	65496462	PFEXLCFEWNCEFN-SNVBAGLBSA-N	289.335	2.655	0	50	CFAA	
O=C(OCc1ccccc1)N1Cc2ncnc(Cl)c2C1	307466372	DWEOYOBNEPSLNN-UHFFFAOYSA-N	289.722	2.782	0	50	CFAA	
Cc1ccc2c(OCCC3OCCO3)cccc2n1	120335428	ODEYJNWYEZEBCR-UHFFFAOYSA-N	259.305	2.685	0	50	CFAA	
COc1ccc(-c2cc(CN[C@@H]3CCSC3)no2)cc1	65508671	UAYQQTLXWLUOMB-GFCCVEGCSA-N	290.388	2.945	0	50	CFAA	
C[C@H](Cc1ccccn1)N(C)C(=O)C(C)(C)n1cccc1	71765111	FDABNJHBRCMAGY-CQSZACIVSA-N	285.391	2.708	0	50	CFAA	
Cn1c(C2CCN(C[C@@H]3CCOC3)CC2)nc2ccccc21	216059921	ZALGEIMEKSFRLD-AWEZNQCLSA-N	299.418	2.789	0	50	CFAA	
Cc1nnccc1C(=O)N1CCS[C@H](c2ccccc2)C1	372235743	DVPCIDFTZPJJHQ-HNNXBMFYSA-N	299.399	2.715	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N(C[C@H]1CCCO1)[C@H]1CCSC1	241126189	JKEJRKZPWAVFDH-QLFBSQMISA-N	295.448	2.856	0	50	CFAA	
Cc1csc2ncn(Cc3ncc(C4CC4)o3)c(=O)c12	289656525	XQPFCODTKOHIOX-UHFFFAOYSA-N	287.344	2.680	0	50	CFAA	
Cc1c[nH]c(CN(C)C[C@H]2CCCN2Cc2ccccc2)n1	244795944	RQEPJNOPWWPGQL-QGZVFWFLSA-N	298.434	2.815	0	50	CFAA	
O=C(CCC(F)(F)F)NCc1cc(C2CC2)on1	534637059	ZXPCQYAWBZJEIM-UHFFFAOYSA-N	262.231	2.511	0	50	CFAA	
c1c(C2CCCCC2)noc1CN1C[C@@H]2CCN[C@@H]2C1	534653671	OQGBCRYWRLVNOY-XJKSGUPXSA-N	275.396	2.516	0	50	CFAA	
CS[C@@H](C)C(=O)N(C)Cc1nc2cc(Cl)ccc2[nH]1	299770428	TYCITNQDSHVRLX-QMMMGPOBSA-N	297.811	2.926	0	50	CFAA	
CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1	1857775509	OZRYFBWEKRTVMB-SNVBAGLBSA-N	258.243	2.902	0	50	CFAA	
CCC1(C)CCN(c2ncc(F)c(NC)n2)CC1	725271358	FNHOICVBRNBKIQ-UHFFFAOYSA-N	252.337	2.674	0	50	CFAA	
CC(C)=C1CC[C@@H](C)C[C@H]1NC[C@H](O)c1cnn(C)c1	585134879	NQIGMLJVFFLZCX-WQVCFCJDSA-N	277.412	2.568	0	50	CFAA	
CC[C@@H](C(=O)NCC1(N(C)C)CCCCC1)n1cccc1	822673474	MZXMOFZTQPWZNX-HNNXBMFYSA-N	291.439	2.820	0	50	CFAA	
O=C(OC1CCC1)N1CCC(c2ncco2)CC1	585134680	GGWBZOOKADWWEY-UHFFFAOYSA-N	250.298	2.543	0	50	CFAA	
Cc1cccc(CCN(C)CCC2(O)CCCC2)n1	670437243	ROTYUSDVUDLSKF-UHFFFAOYSA-N	262.397	2.560	0	50	CFAA	
CN1C[C@@H]2CCC[C@H]1CN(Cc1cnccc1Cl)C2	670471456	QDQGQJQNHRMSTD-JSGCOSHPSA-N	279.815	2.651	0	50	CFAA	
O=C1N[C@H]2CCC[C@@H]1CN(CCCCc1ccccc1)C2	670464167	XQXYBPWSBGMXEU-SJORKVTESA-N	286.419	2.610	0	50	CFAA	
O=C(Nc1ccccn1)N1CC[C@@]2(C1)OCc1ccccc12	185927645	VFIXFZISBQKDES-KRWDZBQOSA-N	295.342	2.745	0	50	CFAA	
Cc1ccc(CNC(=O)c2cccc3c[nH]nc23)c(F)c1	1875359221	YJBAZQBSEAVGJO-UHFFFAOYSA-N	283.306	2.940	0	50	CFAA	
O=C(O)c1ccc(Br)c2ncccc12	44713440	PPJDILQBGRMTFE-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
O=C(c1cccnc1-c1ccncc1)N1C[C@@H]2CC[C@H]1C2	1565510230	ZAILEYOTOGDGQD-OCCSQVGLSA-N	279.343	2.768	0	50	CFAA	
CC[C@]1(C)CN(C(=O)N[C@H](C)c2ncc(C)s2)CCO1	170604096	YDBAMGZNJWOHGJ-BXUZGUMPSA-N	297.424	2.723	0	50	CFAA	
Cc1c(O)cccc1C(=O)NCC1(c2ccccn2)CC1	190194062	BFQGDNKAQYJFOF-UHFFFAOYSA-N	282.343	2.557	0	50	CFAA	
CCc1cnc(CNc2ncnc3onc(C)c23)s1	192469153	XOQNUGCYGVNVQN-UHFFFAOYSA-N	275.337	2.557	0	50	CFAA	
CC[C@H]1CCCC[C@H]1NC(=O)NCCC1CCNCC1	652132434	JYCGAXKFTHQNDW-LSDHHAIUSA-N	281.444	2.644	0	50	CFAA	
CC1(COC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)COC1	727048446	SYARZTNCLZJZDF-UWVGGRQHSA-N	280.286	2.935	0	50	CFAA	
O[C@]1(C(F)(F)F)CC(/C=C/c2cccs2)=NO1	61000	TUQUXNZUPSNVBH-CDAZIORVSA-N	263.240	2.789	0	50	CFAA	
CCc1ccccc1OC1CN(c2nccc(C)n2)C1	1529105046	VWIJHWUKYLYNRC-UHFFFAOYSA-N	269.348	2.615	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)[C@@H]1CCC[C@H]1N	237097829	QBUWHWSGWMBYCW-DGCLKSJQSA-N	284.762	2.565	0	50	CFAA	
CCCCCOc1ccc([C@@H](N)C(=O)OCC)cc1	22204442	DYDIHMOEMLXAKX-CQSZACIVSA-N	265.353	2.819	0	50	CFAA	in-vitro
CC(C)N1CCC[C@H](c2nc(-c3ccncc3)no2)C1	1616038087	SRVAKTRDFZQYAM-ZDUSSCGKSA-N	272.352	2.719	0	50	CFAA	
COCCN1CCCC[C@@H]1c1nnc(C2CCC2)o1	583275199	DWLWFRRBMGHJAA-GFCCVEGCSA-N	265.357	2.511	0	50	CFAA	
C[C@H](c1ccc(C(=O)C2CCOCC2)cc1)N(C)C	1772805334	LDAFFXNLVZYRJC-GFCCVEGCSA-N	261.365	2.919	0	50	CFAA	
CCN1CCN(CCSc2ccc(C)cc2)CC1	20390108	LUZICMKSJCWFHG-UHFFFAOYSA-N	264.438	2.725	0	50	CFAA	
Cc1cc(=O)[nH]c(Nc2nc(-c3ccccc3)cs2)n1	12391996	JUPTYUOTTOPBRZ-UHFFFAOYSA-N	284.344	2.945	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	13631435	GRVDJJJZLKVABF-UHFFFAOYSA-N	274.364	2.955	0	50	CFAA	
CCc1ccc(OC(C)(C)C(=O)NC[C@@H]2CCCO2)cc1	16603000	XXJDKEQTLFKIQV-HNNXBMFYSA-N	291.391	2.702	0	50	CFAA	
Cc1ncsc1CN1CCC[C@H](c2ccn[nH]2)C1	205680118	PGSOWPUBMLNVJS-NSHDSACASA-N	262.382	2.554	0	50	CFAA	
Cc1nc([C@H]2CCn3nccc3C2)n(Cc2ccccc2)n1	1857674118	RNEVTQSPCCTDMD-HNNXBMFYSA-N	293.374	2.561	0	50	CFAA	
Cc1cc(N2CC[C@H](OCc3csc(C)n3)C2)ccn1	377181056	ZEPCURFHCKSEDU-HNNXBMFYSA-N	289.404	2.950	0	50	CFAA	
C[C@@H](NC(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccccc1	263762063	QVNZJJRGFSNRSJ-JLZZUVOBSA-N	296.370	2.705	0	50	CFAA	
CSCC[C@H](C)N(C)Cc1csc2cncn12	1875275182	TZYBAKHNRNTRIQ-JTQLQIEISA-N	269.439	2.969	0	50	CFAA	
CCN1CCN(CCOc2cc(C)ccc2Cl)CC1	20406531	BFJUGGUYWHKZOR-UHFFFAOYSA-N	282.815	2.665	0	50	CFAA	
Cc1nc(CN(C)Cc2cnc(-c3ccccc3)o2)no1	930241931	PIEKAQUOUKTPDU-UHFFFAOYSA-N	284.319	2.665	0	50	CFAA	
CCCc1n[nH]c(=NCCCOC2CCCC2)s1	534644702	IUGKXCNILIQMJN-UHFFFAOYSA-N	269.414	2.674	0	50	CFAA	
COc1ccc(C(=O)N2CCc3ccccc3C2)cc1OC	29919	WZZHIICBEWCZHH-UHFFFAOYSA-N	297.354	2.902	0	50	CFAA	
CSc1ccc(CN2CCC[C@H](CO)C2)cc1	209276	NTLYPZWLTBQOIX-ZDUSSCGKSA-N	251.395	2.613	0	50	CFAA	
Cc1ccc(N[C@H](C(C)C)N2C(=O)CCC2=O)cc1	282992	RZXFSULXVJPFEH-HNNXBMFYSA-N	260.337	2.538	0	50	CFAA	
COC(=O)c1ccc(N2Cc3ccccc3C2)cc1	439559	KQXGCLDUUIDXIY-UHFFFAOYSA-N	253.301	2.993	0	50	CFAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nncs1	442251	HLSSDLJJMUNJTO-SSDOTTSWSA-N	283.740	2.598	0	50	CFAA	
CCOC(=O)c1ccc(NC(=S)N[C@@H](C)CC)cc1	450503	SOVOMFDZRQKOLY-JTQLQIEISA-N	280.393	2.948	0	50	CFAA	
O=C(NCc1cccnc1)c1ccc(Br)s1	1053329	KSFVQADLPMIOOC-UHFFFAOYSA-N	297.177	2.836	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1ccccc1F	1449261	DXVVQTFWBLIACY-UHFFFAOYSA-N	263.243	2.982	0	50	CFAA	
CCCN(CCC)C(=O)NS(=O)(=O)c1ccc(C)cc1	2170930	ZHJMDLKMSUTJQX-UHFFFAOYSA-N	298.408	2.515	0	50	CFAA	
CCCCOc1ccc(CC2=N[C@@](C)(CO)CO2)cc1	2299937	ZMDZXEYHNALNBN-INIZCTEOSA-N	277.364	2.588	0	50	CFAA	
CCCCN(C)CCC(=O)Nc1cccc(OC)c1	2760502	DKMATSZDZZFPNC-UHFFFAOYSA-N	264.369	2.756	0	50	CFAA	
C[C@H](NC(=O)C(=S)NCc1ccco1)c1ccccc1	4832735	TVRGABSZHXMSIP-NSHDSACASA-N	288.372	2.574	0	50	CFAA	
CCc1ncc(NC(=O)NC[C@@H]2C[C@H]2c2ccccc2)cn1	118945642	LPMAWNDIRKEZOM-ZFWWWQNUSA-N	296.374	2.964	0	50	CFAA	
CCn1nc(C)c(CN2CCC[C@H](c3ccn[nH]3)C2)c1C	20560853	XYJWJMNIRLYLTQ-AWEZNQCLSA-N	287.411	2.623	0	50	CFAA	
CCN1CCN(CCCCOc2ccccc2F)CC1	20406469	QXMJQVWGWLWLKK-UHFFFAOYSA-N	280.387	2.622	0	50	CFAA	
Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CO	66054515	QOFNWGFKSVNBTA-UHFFFAOYSA-N	256.227	2.598	0	50	CFAA	
Cc1cc2ccccc2n1CCC(=O)N(C)Cc1ccon1	63855640	XLQDLWAFPOPAIA-UHFFFAOYSA-N	297.358	2.986	0	50	CFAA	
O=C(O)C[C@@H](c1ccccc1F)N1Cc2ccccc2C1=O	4085634	WNQHDKVVLDTCQY-HNNXBMFYSA-N	299.301	2.998	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)c1cccc(C(=O)O)c1	237536814	JJKGDCHZLFANRT-UHFFFAOYSA-N	297.310	2.596	0	50	CFAA	
C[C@@]1(c2ccc(F)cc2)Oc2cc(NN)ccc2C1=O	71780617	CHMGLYJNVDDXGL-HNNXBMFYSA-N	272.279	2.602	0	50	CFAA	
CCc1nc(C)cc(N[C@H]2CCO[C@@H]2c2cccnc2)n1	284444630	BZXAWFXUMOOUJV-XJKSGUPXSA-N	284.363	2.685	0	50	CFAA	
COc1ccccc1N1CCN(c2ccncc2)[C@@H](C)C1	77353759	CNLLBCRPGKMKIH-AWEZNQCLSA-N	283.375	2.805	0	50	CFAA	
c1cc(CN(C[C@H]2COCCO2)C2CCCCC2)co1	450438560	VKQZAOAYKCXOLV-INIZCTEOSA-N	279.380	2.830	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)NO[C@H]1CCCCO1	242305049	YUIIPUCAVDCOOM-RFGFWPKPSA-N	282.384	2.807	0	50	CFAA	
O=C(/C=C/c1ccco1)N1CC[C@H](O)c2ccccc2C1	378522396	PEJUMVJHWGCCQO-WAVCKPEOSA-N	283.327	2.759	0	50	CFAA	
CCc1nn(C)c2c(=O)n(C3CCCCCC3)cnc12	43102905	BELTVBNJECSYEE-UHFFFAOYSA-N	274.368	2.588	0	50	CFAA	
Cc1ccc(C)c(CN=c2cc([C@H]3CCOC3)nc[nH]2)c1	426658514	VLJUFYSBZTUJFI-AWEZNQCLSA-N	283.375	2.631	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cccc(-n3cccn3)c2)o1	81256683	ICWLODYUXLHBTK-UHFFFAOYSA-N	282.303	2.729	0	50	CFAA	
O=C(Nc1ccc2ncsc2c1)N[C@H]1CCSC1	96139874	SZJVEPCWWZRGQV-VIFPVBQESA-N	279.390	2.923	0	50	CFAA	
Cc1ccncc1-c1ccc(C(=O)N[C@H]2CCOC2)cc1	426503307	NAFSJXVDEWZUPV-HNNXBMFYSA-N	282.343	2.576	0	50	CFAA	
c1ccc(-c2noc(N3CCC[C@]4(CCOC4)C3)n2)cc1	95358067	RCZIAIWEEQZEHC-INIZCTEOSA-N	285.347	2.744	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCC12CCCN1CCC2	91952151	UGCDIZRUUYRUPX-INIZCTEOSA-N	298.430	2.851	0	50	CFAA	
c1cncc(Cc2ncnn2-c2ccc3c(c2)CCC3)c1	97468459	ZEGRYKBFBPUMHA-UHFFFAOYSA-N	276.343	2.742	0	50	CFAA	
c1ccc2c(c1)ccn2CCCn1cc(-c2ncc[nH]2)nn1	91690955	SYMYGHVNHNEPPV-UHFFFAOYSA-N	292.346	2.713	0	50	CFAA	
NCC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1	232319288	DPLFVWPJIFKCQS-UHFFFAOYSA-N	290.798	2.905	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCCc1ccccn1	92045635	BZOOROJNPNTBAT-HNNXBMFYSA-N	280.371	2.860	0	50	CFAA	
CCc1cnccc1C(=O)N[C@@H]1C[C@H](OC)C1(CC)CC	182574775	RMNJNQHPRBXHKE-CABCVRRESA-N	290.407	2.968	0	50	CFAA	
c1ccc([C@H](NCc2cn[nH]c2)c2nccs2)cc1	624218662	VOSZOWMVJKMXDT-ZDUSSCGKSA-N	270.361	2.745	0	50	CFAA	
c1cnc2ccc(CN3CCN(CC4CC4)CC3)cc2c1	298697685	OBVAQSYAWAZFDV-UHFFFAOYSA-N	281.403	2.762	0	50	CFAA	
O=C(Nc1noc(C2CC2)n1)c1cc(-c2ccccc2)on1	1940195089	LPHLABIRLMEFHX-UHFFFAOYSA-N	296.286	2.854	0	50	CFAA	
CCc1c(C)[nH][nH]c1=NC(=O)c1cccc2ncsc12	1940197726	MAXQQFWHCSEABK-UHFFFAOYSA-N	286.360	2.564	0	50	CFAA	
O=C1CCN(Cc2ccc3occc3c2)[C@H]2CCCN12	952995723	WOYZRDFRRKXMMA-OAHLLOKOSA-N	270.332	2.587	0	50	CFAA	
Cc1cn(-c2cncc([C@H]3CC34CCOCC4)c2)cn1	1875272797	VMMJNCCCWGKKKY-OAHLLOKOSA-N	269.348	2.860	0	50	CFAA	
COC(=O)c1cncc(NCc2ccc(Cl)cn2)c1	1875317145	PDDLJADDPPRDSP-UHFFFAOYSA-N	277.711	2.529	0	50	CFAA	
C=CC(=O)N(Cc1nocc1C)[C@@H](C1CC1)C(F)(F)F	1875388055	LIICCOMQAUONMV-LBPRGKRZSA-N	288.269	2.839	0	50	CFAA	
Cc1cc2cc(CNC(=O)N3CCCC3)ccc2n1C	1875303497	ARZNCRQVAMCQKH-UHFFFAOYSA-N	271.364	2.792	0	50	CFAA	
COc1ccc(F)cc1Cc1noc(CN(C)C(C)C)n1	897006604	DWTBLBROCPJXBD-UHFFFAOYSA-N	293.342	2.648	0	50	CFAA	
CC(C)C[C@@]1(CO)CCCN1C(=O)CCc1ccco1	276559115	HGAOYJAIRVNHBV-MRXNPFEDSA-N	279.380	2.612	0	50	CFAA	
Cc1cccc2c1CN(C(=O)CCc1c(C)n[nH]c1C)CC2	277545775	MARFBUJONHVQDY-UHFFFAOYSA-N	297.402	2.852	0	50	CFAA	
CN(C(=O)NC[C@H]1C[C@]12CCc1ccccc12)C1CC1	170030433	CJTYHTGAMITPAG-CXAGYDPISA-N	270.376	2.694	0	50	CFAA	
Cc1cn2nc(N[C@H](CCO)C3CCCCC3)sc2n1	170631879	GOYWZBNKYBSYMU-GFCCVEGCSA-N	294.424	2.842	0	50	CFAA	
CC(C)Cc1ccc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)cc1	1074516550	ZEEFPEAIAWJYSQ-ARFHVFGLSA-N	273.376	2.792	0	50	CFAA	
CCC[C@@H]1C[C@@H]1NC(=O)N[C@@H]1CCO[C@@]2(CCSC2)C1	222119466	WCZOJKBDTOSPIO-CXTNEJHOSA-N	298.452	2.529	0	50	CFAA	
Cn1cc(C(=O)N(Cc2c(F)cccc2F)C2CC2)cn1	189982950	UQRPXRMMRQSADN-UHFFFAOYSA-N	291.301	2.503	0	50	CFAA	
C=Cn1cc(CN2C[C@H](C)C[C@H]2c2cccnc2)cn1	194675823	CSYWEWOHDQMPAE-CJNGLKHVSA-N	268.364	2.962	0	50	CFAA	
Oc1cc(Br)c(-c2ccccc2)nn1	4002509	YMKYEOKAMFRYQC-UHFFFAOYSA-N	251.083	2.612	0	50	CFAA	in-vitro
CCNC(=O)C(C)(C)CN[C@H]1CCC[C@H](C(F)(F)F)C1	130246759	RMRIAJLKJYUNKD-QWRGUYRKSA-N	294.361	2.859	0	50	CFAA	
Nc1ccc(Br)c(OC(F)(F)F)c1	34234744	LFTJNGSZCSGBFU-UHFFFAOYSA-N	256.021	2.930	0	50	CFAA	in-vitro
NC(=O)/C=C\c1ccccc1OCc1ccccc1F	1776111396	SVPKUVWLWIZOGC-KTKRTIGZSA-N	271.291	2.903	0	50	CFAA	
COc1cccc(NC(=O)CN2CCCCCC2)c1	5065078	DLFXFWCGPOOVIY-UHFFFAOYSA-N	262.353	2.510	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1nccs1	12380984	IKDUMQYUMOMIPB-ZETCQYMHSA-N	284.287	2.827	0	50	CFAA	
CC(=O)Nc1ccc(-n2nc3c(C)nnc(C)c3c2C)cc1	13684725	JCONPFSCMRJEIR-UHFFFAOYSA-N	295.346	2.699	0	50	CFAA	
Cc1ccn(S(=O)(=O)c2ccc(Cl)c(Cl)c2)n1	16579072	MEZMZNYYEISQBD-UHFFFAOYSA-N	291.159	2.735	0	50	CFAA	
CN(CCc1cn[nH]c1)C(=O)c1cc2ccccc2s1	19838985	JZHOFLGGSVPFRC-UHFFFAOYSA-N	285.372	2.939	0	50	CFAA	
CCCCN(CCCCO)CC[C@@H]1CCCCN1C	19809914	LCIVSDZDSMVYTE-INIZCTEOSA-N	270.461	2.735	0	50	CFAA	
Cn1c(CCCNC(=O)[C@@H]2CC2(C)C)nc2ccccc21	151937364	TXEIXIMKPSFNJO-LBPRGKRZSA-N	285.391	2.668	0	50	CFAA	
Cc1ccc(F)c(C(=O)N2C[C@H]3CCN(C)[C@H]3C2)c1Cl	248082877	ATKJQJQNSOMSQE-PWSUYJOCSA-N	296.773	2.564	0	50	CFAA	
Cc1cc(C(=O)N(C)CCCCO)c(-n2cccc2)s1	585108358	YDSHTMTUUHVSNC-UHFFFAOYSA-N	292.404	2.692	0	50	CFAA	
Fc1ccc(CN=c2[nH]c(Cl)nc3[nH]ccc23)cc1F	1875272159	OUXARAJDZXSSDG-UHFFFAOYSA-N	294.692	2.924	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1c(Cl)cccc1Cl	60735	CTPSAXXGNGAPMK-QMMMGPOBSA-N	274.147	2.902	0	50	CFAA	
CCCc1ccc(OC[C@@H](O)CN2CCCCC2)cc1	3683898	OSMSNAJZFCSFBF-INIZCTEOSA-N	277.408	2.865	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@H]2CN)sc1C	236898665	PBQYXBISNZUYDL-LBPRGKRZSA-N	266.410	2.572	0	50	CFAA	
CCNc1nc(C(=O)N2CC[C@@H](C)C[C@H]2C)cs1	153361033	XLYCYCBSIMIHFS-NXEZZACHSA-N	267.398	2.836	0	50	CFAA	
Fc1cccc(CN2CCC([C@@H]3CCNC3)CC2)c1F	71681291	XJPNJXQSIAZYOR-CYBMUJFWSA-N	280.362	2.786	0	50	CFAA	
CC(=O)c1ccc(C(=O)NCCOc2ccccc2)cc1	2190537	OFJPZDLWOLJYMQ-UHFFFAOYSA-N	283.327	2.698	0	50	CFAA	
CN(C)C(=O)Cc1c[nH]c2cc(Br)ccc12	119084061	XQRFTPLYZPLLPH-UHFFFAOYSA-N	281.153	2.561	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](CC(=O)O)C1	140524783	NIMCENZKSRCKGF-ZJUUUORDSA-N	257.330	2.545	0	50	CFAA	
COc1ccccc1CNCc1ccccc1OC	172207	PQSLWOQLGHFZNG-UHFFFAOYSA-N	257.333	2.994	0	50	CFAA	
CCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21	200981	RSLGSXUCGIRYFT-UHFFFAOYSA-N	273.380	2.761	0	50	CFAA	
COc1cccc(-c2nnc(-c3ccncc3)o2)c1	211902	BAQYCDZODLJOTO-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
Cc1n[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1	285696	KDAMDJSWTHTSHE-UHFFFAOYSA-N	261.350	2.705	0	50	CFAA	
COc1ccccc1Cn1c(=O)oc2ccc(C)cc21	386008	GIEWDXYFECFVMV-UHFFFAOYSA-N	269.300	2.960	0	50	CFAA	
Oc1ccc(-c2cn3c([n+]2-c2ccc(O)cc2)CCC3)cc1	389468	ACMSQIPPJGOQNB-UHFFFAOYSA-O	293.346	2.789	0	50	CFAA	
Cc1ccc(O)c(-c2n[nH]c(=O)c3ccccc23)c1	389965	HKOADHYUVVEEEV-UHFFFAOYSA-N	252.273	2.604	0	50	CFAA	
CC(=O)NC(=O)NC(c1ccccc1)c1ccccc1	437926	BNMULPWBAXLQPN-UHFFFAOYSA-N	268.316	2.622	0	50	CFAA	
COc1ccccc1CNC(=O)[C@@H](OC)c1ccccc1	567342	RAOFELGGYSYVGH-INIZCTEOSA-N	285.343	2.699	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)NCc2ccccc2)c1C	2534503	UYMPYBDTZZWTEY-UHFFFAOYSA-N	282.343	2.558	0	50	CFAA	
Cc1ccc(N2CCN(C(=O)c3ccncc3)C[C@@H]2C)cc1	4749649	ZXVTUUWOSMZLMM-HNNXBMFYSA-N	295.386	2.741	0	50	CFAA	
CC(C)(CO)NCc1ccc(-c2ccccc2F)o1	4942851	RBIFOEIHDZODKF-UHFFFAOYSA-N	263.312	2.946	0	50	CFAA	
Cc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O	6302928	FOLSRQYWJSIVNX-UHFFFAOYSA-N	299.355	2.625	0	50	CFAA	
CCOCCOc1ccc(NC(=O)c2ccncc2)cc1	9878743	SIERAWUBEFKZNZ-UHFFFAOYSA-N	286.331	2.749	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@H](C)c2ccco2)[nH]n1	55244410	FPQSTJQFIOVZIA-SNVBAGLBSA-N	261.325	2.788	0	50	CFAA	
CCCn1cc(CN[C@@H]2COc3ccccc3C2)c(C)n1	20600807	UOULLXKSOFCXHQ-INIZCTEOSA-N	285.391	2.695	0	50	CFAA	
CCSCCCNC(=O)c1cccnc1C(F)(F)F	282666040	NIVWAZDNQGOLMD-UHFFFAOYSA-N	292.326	2.973	0	50	CFAA	
COCc1nc(C2CC2)nn1-c1ccccc1Cl	65436315	ZWEUITMBZVDBOO-UHFFFAOYSA-N	263.728	2.945	0	50	CFAA	
COc1ccc(CC[C@@H](C)N2CCC[C@@H](CO)C2)cc1	23282495	OZBWKDNYLWENKI-GDBMZVCRSA-N	277.408	2.721	0	50	CFAA	
Cc1nnsc1Cn1cc([C@H](C)c2ccccc2)nn1	67695140	BUIPGEQXVIYBPD-SNVBAGLBSA-N	285.376	2.638	0	50	CFAA	
C=Cc1cccc(CN2CC[C@@H]3CC[C@H](C2)N3C)c1	67982183	KAVJYLYAXPRMAL-DLBZAZTESA-N	256.393	2.998	0	50	CFAA	
Cc1ccccc1C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21	21651344	OKGNUYDEZWDABJ-QGZVFWFLSA-N	299.301	2.547	0	50	CFAA	
CCn1nc(C)c(CN[C@H](C)Cn2nc(C)cc2C)c1C	65381927	UAGBJFSUKNEDRJ-GFCCVEGCSA-N	289.427	2.511	0	50	CFAA	
Cc1cc(C)cc([C@H](O)CNC2CC(OC(C)C)C2)c1	282980887	JHTAATCAVLZHAA-OFLPRAFFSA-N	277.408	2.882	0	50	CFAA	
O=c1oc2ccccc2c2c1ncn2CCN1CCCCC1	377018	RIUAOKXWPNMOFD-UHFFFAOYSA-N	297.358	2.629	0	50	CFAA	
CN(C)Cc1ccc([C@H]2CCCN2Cc2cncn2C)cc1	67834073	LYNROLIJXYJAQG-GOSISDBHSA-N	298.434	2.819	0	50	CFAA	
O=C1c2ccncc2C(=O)N1c1ccc(C(F)(F)F)cc1	4717382	QFZOTCVKFVSHKQ-UHFFFAOYSA-N	292.216	2.901	0	50	CFAA	
Cc1ccc(Oc2cccc(C(=O)NC(C)C)c2)nn1	77139392	MPNWUTJSVQPIKM-UHFFFAOYSA-N	271.320	2.716	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)NC(=O)CCC(F)(F)F	216242194	USBLTOAGKYVRJA-ZCFIWIBFSA-N	263.263	2.546	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)C(F)(F)F)C1	71790086	WUIDPMIFPWKNKG-QMMMGPOBSA-N	281.274	2.765	0	50	CFAA	
COC1CCN(C(=O)Cc2ccc(SC)cc2)CC1	219823198	HMCXPFYOSFAVMG-UHFFFAOYSA-N	279.405	2.588	0	50	CFAA	
CCN1CCC[C@H](N2CCC[C@@H](CCCOC)C2)C1	32500585	NPFJQSFDXRVZQX-HOTGVXAUSA-N	268.445	2.609	0	50	CFAA	
CCOC1CC2(CCN(Cc3cnc([C@H](C)O)s3)C2)C1	377698716	KOOZGCPMNXRASZ-BZUNDVKYSA-N	296.436	2.587	0	50	CFAA	
Cc1nc(CN2C[C@H](O)C[C@H]2c2ccc(F)cc2)oc1C	335815673	JEYZCFCUSXRMSX-CABCVRRESA-N	290.338	2.738	0	50	CFAA	
O=C(CCc1ccoc1)NCc1cccc(C(F)(F)F)n1	452399795	JRJFYAXZTCXJBP-UHFFFAOYSA-N	298.264	2.942	0	50	CFAA	
C[C@@H](CCn1cccn1)NC[C@@H]1CCN(C)c2ccccc21	159271808	NOMGQUVCSAJTAJ-HOTGVXAUSA-N	298.434	2.875	0	50	CFAA	
CCn1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1=O	215835705	FEQFNSYHJHVPFM-INIZCTEOSA-N	296.370	2.676	0	50	CFAA	
CC[C@@H]1CN(CC(F)F)CCC(=O)N1Cc1ccccc1	71763475	WQDVSSVYJZVFOI-CQSZACIVSA-N	296.361	2.765	0	50	CFAA	
Cn1cncc1C(=O)N1CCC[C@@H]1c1ccc(F)cc1	289010654	AARRZHBICJXOTQ-CYBMUJFWSA-N	273.311	2.537	0	50	CFAA	
Cc1cc(Cl)ccc1NC(=O)NC[C@@H]1CCOC1	43172188	UCXLHFPBOPASNK-JTQLQIEISA-N	268.744	2.806	0	50	CFAA	
Cc1[nH]c2ccc(Cl)cc2c1C(=O)N1CC[C@@](C)(O)C1	178834607	FOIYWTMUVLASEK-OAHLLOKOSA-N	292.766	2.727	0	50	CFAA	
C[C@@H](CCn1cccn1)NC(=O)N1CCCCCCC1	426497358	OJLIHEDRTYBQKE-AWEZNQCLSA-N	278.400	2.637	0	50	CFAA	
Nc1ncc(Br)c(Cl)c1Br	96023968	LGSFOPKQUAVZJX-UHFFFAOYSA-N	286.354	2.842	0	50	CFAA	
CC(=O)c1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1	95133837	LEMWEBGBDQGPAM-UHFFFAOYSA-N	264.288	2.736	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)n(C)n1	91973694	XPPPEIGSJRVPIZ-OKILXGFUSA-N	287.407	2.657	0	50	CFAA	
CN(CCCC(=O)O)C(=O)c1sccc1C1CC1	299749270	JTYBWPIMECLUDT-UHFFFAOYSA-N	267.350	2.562	0	50	CFAA	
c1ccc2c(c1)OCC[C@H]2Cc1nnc([C@H]2CCOC2)o1	299745111	WGEFAQLUYVHJTM-RYUDHWBXSA-N	286.331	2.682	0	50	CFAA	
Cc1ccc(NC[C@@H]2CCO[C@H]2c2ccnn2C)c(C)n1	299742831	KTPYXHTXMKHAAR-XJKSGUPXSA-N	286.379	2.622	0	50	CFAA	
CC(C)n1cc(NC(=O)CSc2ccncc2)cn1	555955623	GJGIKOCXHHAWMR-UHFFFAOYSA-N	276.365	2.590	0	50	CFAA	
C[C@H](c1cccnc1)N(C)C(=O)c1ccc2ccn(C)c2n1	1940195607	RFNYAWPOVPPQPE-GFCCVEGCSA-N	294.358	2.802	0	50	CFAA	
O=C(NCC1(CO)CCC1)Nc1cc(F)ccc1Cl	299802935	YPXPYVMZDNSONM-UHFFFAOYSA-N	286.734	2.763	0	50	CFAA	
O=C([C@@H]1CC(Cc2ccccc2Cl)=NO1)N1CCCC1	299764532	IRJWDNCNGJQJMD-AWEZNQCLSA-N	292.766	2.650	0	50	CFAA	
C/C=C/CC(=O)NC[C@@H]1CCN(c2ccccc2F)C1	299788957	VQLZWISSIQAXJY-IBUXWKBASA-N	276.355	2.734	0	50	CFAA	
C[C@@]1(CNCc2cn(C3CC3)cn2)CCO[C@H]1C1CC1	865531448	WTGQDNNLVKYUDD-HOTGVXAUSA-N	275.396	2.513	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)NCc2ccc3oc(=N)[nH]c3c2)CC1	1875392430	BNOGVJZAYQYAQT-ZDUSSCGKSA-N	299.374	2.993	0	50	CFAA	
Cc1nc(O)c2c(n1)CN(c1ccnc3ccccc13)C2	1875302978	PTOMIAIVMJDFSL-UHFFFAOYSA-N	278.315	2.559	0	50	CFAA	
O=C(Nc1ccccc1)[C@@H]1CC(c2ccc(F)cc2)=NO1	1875346070	ROKGMQPLVBYEIJ-HNNXBMFYSA-N	284.290	2.957	0	50	CFAA	
CC1(C)c2ccccc2-c2ccc(S(N)(=O)=O)cc21	1875391520	ORHRFSNMKNPMOB-UHFFFAOYSA-N	273.357	2.640	0	50	CFAA	
CC(C)[C@H](NCc1cnsc1)c1nnc2ccccn12	1875284851	QFXBDDXFCDQGFO-ZDUSSCGKSA-N	287.392	2.673	0	50	CFAA	
Cc1cnc(CN2CCC[C@H](c3cccnc3)C2)cn1	878755747	HUFLAYQJWNDXOL-HNNXBMFYSA-N	268.364	2.560	0	50	CFAA	
CC1=NO[C@@H](COC(=O)CCSc2ccccc2)C1	888099782	XIRYTCYITCHBKC-GFCCVEGCSA-N	279.361	2.877	0	50	CFAA	
CSCc1cccc(CNc2nc(C)cc(N)n2)c1	1771971787	YPULYVPUBCKLJM-UHFFFAOYSA-N	274.393	2.842	0	50	CFAA	
C[C@H]1CCNC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1	186684525	LIQJTMWHCSBRBF-QPUJVOFHSA-N	287.190	2.721	0	50	CFAA	
c1ccn(C2CCN(Cc3nnc(C4CCC4)o3)CC2)c1	169984432	GKVKFAVWZFBJEH-UHFFFAOYSA-N	286.379	2.976	0	50	CFAA	
COc1ccc([C@H](C)Nc2ncnc3[nH]ncc23)cc1F	170639134	BHLYRARHBOHUFL-QMMMGPOBSA-N	287.298	2.674	0	50	CFAA	
O=C(O)CCCN1CCC[C@H]1Cc1cccc(F)c1	172074009	GHSMTGOJXLPHJE-AWEZNQCLSA-N	265.328	2.697	0	50	CFAA	
COc1ccc(CNC(=O)[C@H]2CCCO[C@@H]2C)cc1Cl	189509368	LQMCFXVEFNTQJD-PWSUYJOCSA-N	297.782	2.780	0	50	CFAA	
C=CC(=O)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1	408525926	QDCMTSNREPSPKI-IAGOWNOFSA-N	284.403	2.686	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@H](NCC1CC1)C(C)(C)C	225589400	IBFDBQKJDDGXML-LBPRGKRZSA-N	270.417	2.925	0	50	CFAA	
C[C@@H](C(=O)OC(C)(C)C)c1nc(-c2ccncc2)no1	585133799	VXMFDBNHEWAWEP-SECBINFHSA-N	275.308	2.577	0	50	CFAA	
CNC(=O)C(C)(C)CN[C@@H](c1ccccc1)c1ccccn1	195560832	YWVUKFRMKKGJRG-INIZCTEOSA-N	297.402	2.533	0	50	CFAA	
Cc1cc(CN2CCC[C@H](c3ccnc(C)n3)C2)nc(C)n1	659849185	OJFIQRVIZDTYRZ-HNNXBMFYSA-N	297.406	2.571	0	50	CFAA	
OC1CCC2(CC1)CCN(c1ccc3nccnc3n1)CC2	574602393	KDDMJSWIXRLUSD-UHFFFAOYSA-N	298.390	2.546	0	50	CFAA	
CCc1nc(CN2CCc3ccc(F)cc3[C@H]2C)no1	1506396008	LQKMKWWTMWCKKI-SNVBAGLBSA-N	275.327	2.890	0	50	CFAA	
O=C(O)c1ccc(Br)c(C(F)(F)F)n1	238659562	WSNHVRGSOXQQTO-UHFFFAOYSA-N	270.004	2.561	0	50	CFAA	
O=C(O)c1cc(Br)nc2ccccc12	14982314	LUHABDKNXNXNTO-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
COCCCC(=O)Nc1ccc2nscc2c1	1615615221	WCORFALFYJELTE-UHFFFAOYSA-N	250.323	2.661	0	50	CFAA	
CC[C@@H]1SCCn2c(-c3cc(C4CC4)[nH]n3)nnc21	1775983735	SKKUCRKSEIHLAR-NSHDSACASA-N	275.381	2.744	0	50	CFAA	
CC[C@H](C)c1ccccc1OCCNCCN(C)C	20418785	LYEZZJJQBRABHF-AWEZNQCLSA-N	264.413	2.730	0	50	CFAA	
Cc1cc(C)cc(NC(=O)N2CCC3(CC2)OCCO3)c1	5152349	NSRKAZPTAGBKHM-UHFFFAOYSA-N	290.363	2.674	0	50	CFAA	
C[C@H]1C=C[C@@H](C)[C@@]2(CO)CCc3ccccc3[C@@]12CO	5919756	AHQMSWCYEFWDGV-IDCJVQTKSA-N	272.388	2.684	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2c(C)cccc2C)c1C	11690355	COXMVTDXSJAABA-UHFFFAOYSA-N	286.379	2.722	0	50	CFAA	
Cc1cccc(CN2CCN(Cc3ccncc3)CC2)c1	19364369	JATGIVNOAIPGEH-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
CC[C@H](C)n1nccc1C(=O)N(CC)c1ccncc1	1647635091	JDSVMHFEUJJCMQ-LBPRGKRZSA-N	272.352	2.916	0	50	CFAA	
CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)o1	166774095	DMZCUMSFWKUUCE-UHFFFAOYSA-N	286.209	2.932	0	50	CFAA	
Cc1nc(-c2cc(C3CC3)n(C)n2)n(-c2ccc(F)cc2)n1	1857671963	ABJUSIWCEUOVKG-UHFFFAOYSA-N	297.337	2.993	0	50	CFAA	
Cc1c(C(=O)N2CC=C[C@@H]2C(C)C)nc2ccccn12	1875248220	DLIQQHITTZCQRS-CYBMUJFWSA-N	269.348	2.679	0	50	CFAA	
O=C1Nc2ccccc2CC[C@@H]1NCc1ccccc1	204555405	XZZOITZQCLTXKN-INIZCTEOSA-N	266.344	2.730	0	50	CFAA	
Cc1ncc2c(n1)CCC[C@H]2NC(=O)Cc1ccsc1	734802438	WYRVCUMGVMDENE-CQSZACIVSA-N	287.388	2.583	0	50	CFAA	
CCc1ccccc1C(=O)N[C@H](CO)Cc1ccccc1	162009093	BHZGAVDRFQXDGU-INIZCTEOSA-N	283.371	2.582	0	50	CFAA	
c1ccc2c(N3CCC[C@@H](n4ccnc4)C3)ncnc2c1	590770249	IEXZOMWUGDEUKB-CYBMUJFWSA-N	279.347	2.668	0	50	CFAA	
CCC(=O)NC1CCN(C(=O)C[C@@H]2CCCC[C@@H]2C)CC1	947267036	LBYLYKQMOOVVGD-KBPBESRZSA-N	294.439	2.720	0	50	CFAA	
c1ccc(C(NCC2OCCO2)c2ccccc2)cc1	225410403	BBWXVKNTTQKOBY-UHFFFAOYSA-N	269.344	2.739	0	50	CFAA	
O=c1cc(CN2C[C@@H]3CCCCC[C@H]32)nc2sccn12	230173270	WANMWISPJBPVNA-WCQYABFASA-N	289.404	2.521	0	50	CFAA	
CC(C)c1nnc(CN2CCO[C@H](c3ccsc3)C2)o1	125964598	GKUQZVPUFAMHMR-LBPRGKRZSA-N	293.392	2.828	0	50	CFAA	
CCCN1CC[C@H](Nc2cnc3ccccc3n2)C1	389285703	VXEWYSLAYNUHOP-LBPRGKRZSA-N	256.353	2.526	0	50	CFAA	
CC1(CCC(=O)N[C@@H]2CCOCC23CCC3)CC1	2325768118	LJAOPMVIDJLPDK-GFCCVEGCSA-N	251.370	2.642	0	50	CFAA	
C[C@@]1(CC(=O)NCc2cccc(-c3cc[nH]n3)c2)CCCO1	2325803221	YUEVHIQERMGQLQ-KRWDZBQOSA-N	299.374	2.652	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1	37836	YRGGTYXDASSWSH-UHFFFAOYSA-N	265.316	2.535	0	50	CFAA	
Brc1ccc(CN2CCSCC2)cc1	282786	QRJPSPKQDYBMGV-UHFFFAOYSA-N	272.211	2.998	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1	306442	FHZPWYQGMMNDDO-UHFFFAOYSA-N	274.364	2.630	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)Nc1cccnc1	309432	HAQFLTUYFFETIH-UHFFFAOYSA-N	271.345	2.517	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1	380240	YCRTUGVHEGMMPB-GFCCVEGCSA-N	283.393	2.506	0	50	CFAA	
COc1ccc(OC)c(NC(=O)OCc2cccnc2)c1	398273	CCLJHRMRAOOTPA-UHFFFAOYSA-N	288.303	2.848	0	50	CFAA	
C[C@@H]1CCCCN1C(=S)NC(=O)c1ccccc1	439963	AEVFOGYEBAPODG-LLVKDONJSA-N	262.378	2.576	0	50	CFAA	
CCc1cccc(OCC(=O)Nc2nccs2)c1	891002	VFKYBSNNCBNHCD-UHFFFAOYSA-N	262.334	2.723	0	50	CFAA	
Cc1cc[n+](CCCC[n+]2ccc(C)c(C)c2)cc1C	2156598	TWERZOKGMSNCFV-UHFFFAOYSA-N	270.420	2.976	0	50	CFAA	
COc1ccccc1CCC(=O)Nc1nccs1	2642697	CFXKSPCNUWAEBK-UHFFFAOYSA-N	262.334	2.723	0	50	CFAA	
CCOc1ccccc1NC(=O)CN1CCC(C)CC1	2710347	RWMFQGVELTWWMM-UHFFFAOYSA-N	276.380	2.756	0	50	CFAA	
CCCCNC(=O)Nc1cc(C(=O)OC)ccc1C	2812021	UXLYKMGWWSFVSA-UHFFFAOYSA-N	264.325	2.703	0	50	CFAA	
CCN(CC)C(=O)C(=O)Nc1cccc(Cl)c1Cl	2837819	DVUMIAZCNSDNDB-UHFFFAOYSA-N	289.162	2.800	0	50	CFAA	
COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1	4327622	UMWFADAYTHDOHK-UHFFFAOYSA-N	291.376	2.785	0	50	CFAA	
O=C(NCCOc1ccc(F)cc1)c1cccs1	4401897	MKKJQCYETACFQM-UHFFFAOYSA-N	265.309	2.696	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)NCC1CCCCC1	6727173	DHWIYWUGVWUKSL-OLZOCXBDSA-N	267.369	2.574	0	50	CFAA	
c1nsc(N2CCC[C@@H]2c2ccc3c(c2)OCO3)n1	134789100	OWXXUFXYAGNRDJ-SNVBAGLBSA-N	275.333	2.608	0	50	CFAA	
CN(C)c1ccncc1CN[C@H]1COCc2ccccc21	418104816	KTYZZNXSXPAOGI-INIZCTEOSA-N	283.375	2.509	0	50	CFAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1occc1C	249333821	PYYOYYPECLXTEJ-UPJWGTAASA-N	291.347	2.534	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CC=CCC1)c1nc(-c2ccncc2)no1	20210790	HHTJZUXUCYWCII-AAEUAGOBSA-N	298.346	2.665	0	50	CFAA	
FC(F)(F)C1(c2nc(Cc3ccccc3)n[nH]2)CC1	65406396	BAGHCZXVABAXKP-UHFFFAOYSA-N	267.254	2.989	0	50	CFAA	
C[C@H]1CN(CCCCOc2cccc(C=O)c2)C[C@H](C)O1	20652907	IGDCSMWFIAUHNE-GJZGRUSLSA-N	291.391	2.767	0	50	CFAA	
N=C(O)[C@@H]1CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C[C@H]1c1ccccc1	333994931	MPPFGHBWCBQXSY-ZVDSWSACSA-N	298.386	2.810	0	50	CFAA	
C[C@H]1CCN(CCC(=O)O)[C@@H]1c1cccc(F)c1	237604971	PIAXAFWMWNUATA-HZMBPMFUSA-N	251.301	2.683	0	50	CFAA	
Cn1nccc1/C=C(\CC(=O)O)c1nc2ccccc2o1	353729012	YWFRPPKKVMPGCL-CSKARUKUSA-N	283.287	2.577	0	50	CFAA	
O=C(NCc1nc(C2CC2)cs1)c1cccnc1S	124338031	IGIFUHWTQATZPO-UHFFFAOYSA-N	291.401	2.634	0	50	CFAA	
Cc1ccn2c(C(=O)NCCCc3ccco3)c(C)nc2c1	67967564	WITDQGANIVSODW-UHFFFAOYSA-N	297.358	2.907	0	50	CFAA	
CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n1cncn1	495200	BAZVSMNPJJMILC-STQMWFEESA-N	295.770	2.916	0	50	CFAA	biogenic,in-vitro
CS[C@@H](C)C(=O)NCc1ccc([Si](C)(C)C)cc1	253428648	QVKJPSJKOGQVTC-NSHDSACASA-N	281.497	2.600	0	50	CFAA	
CC[C@H](NC(=O)c1sc(CC2CC2)nc1C)C(C)(C)O	358647414	HIWGPWMAISKZDJ-NSHDSACASA-N	296.436	2.683	0	50	CFAA	
CCCc1cc(CN(C)Cc2cccc3nonc23)[nH]n1	215846777	BYHWPHFDAKADHC-UHFFFAOYSA-N	285.351	2.530	0	50	CFAA	
CC[C@H](C)NC(=O)[C@@H]1CC(c2ccccc2Cl)=NO1	4504940	AAJIBHZSRNWVLB-ZANVPECISA-N	280.755	2.748	0	50	CFAA	
Cc1cccc(OCCN2CC[C@@]3(CCCOC3)C2)c1	367065711	GUAIUFODLJBACO-KRWDZBQOSA-N	275.392	2.876	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)COC1CCCCC1	237926422	YHNOGNAOAPICIR-ZDUSSCGKSA-N	297.395	2.582	0	50	CFAA	
CC(=O)c1[nH]c(C)c(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C	71767864	RFLOHDLDYIDRTB-OKILXGFUSA-N	286.375	2.872	0	50	CFAA	
Cc1c[nH]c([C@H](C)NC(=O)c2cn(C)c3ccccc23)n1	219317613	GXSJSHNBLOVCCH-NSHDSACASA-N	282.347	2.701	0	50	CFAA	
c1nc(N2CCC(CN3CCCCC3)CC2)c2cc[nH]c2n1	339139750	JARKDZNIHJNKSE-UHFFFAOYSA-N	299.422	2.660	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CCOC(C)(C)C1	215983421	NTBNMSMWNBLSJI-UHFFFAOYSA-N	271.307	2.584	0	50	CFAA	
COC(=O)c1cc(C)c(C)c(I)c1	160775858	KRKBCIMQEUSIQA-UHFFFAOYSA-N	290.100	2.695	0	50	CFAA	
CC(C)(O)c1cncc(-c2cccc3c2OCC3)c1	426530359	DBNKPFTVVUQAJG-UHFFFAOYSA-N	255.317	2.911	0	50	CFAA	
Cc1ccccc1OC[C@@H](O)CN[C@H](C)Cc1ccccc1	44124546	JCQAPIRGGYEPQW-AEFFLSMTSA-N	299.414	2.956	0	50	CFAA	
CCCc1cc(C(=O)N2Cc3ccccc3C2)no1	82125578	NEONSGJYBKOVML-UHFFFAOYSA-N	256.305	2.783	0	50	CFAA	
O=C(Nc1cncc(Br)c1)C1CCC1	144704243	WMHLJVOMKSSRCJ-UHFFFAOYSA-N	255.115	2.583	0	50	CFAA	
CCc1cnc(N[C@H](C)Cc2ncccc2C)nc1	95383775	UBYRBYCULWJRPI-GFCCVEGCSA-N	256.353	2.786	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1	239310272	IGZBMAFHMCJSPF-OVYBAWALSA-N	293.366	2.861	0	50	CFAA	
CCc1c(C)nc(N)nc1N[C@H](C)c1ccc(C)cn1	95359230	YOCLQGGRKQOHRY-LLVKDONJSA-N	271.368	2.806	0	50	CFAA	
CC(C)[C@@H]1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1	343092534	FCYQHFBNCDHPPX-APIJFGDWSA-N	265.397	2.839	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H](C)c1ncco1	863982449	LYWACJIFSKJEKI-LLVKDONJSA-N	270.336	2.684	0	50	CFAA	
O=c1c2sccc2ncn1CCc1ccc(F)c(F)c1	183140091	QDMSHFRMAYDCCG-UHFFFAOYSA-N	292.310	2.979	0	50	CFAA	
CC1=CC[C@@H]2CN(Cc3nncn3C(C)C)C[C@@H]2C1	252483595	FFTAJKFHCVMDSC-KGLIPLIRSA-N	260.385	2.647	0	50	CFAA	
CN(C[C@@H]1CCCO1)C(=O)NC/C=C/c1ccccc1	534639268	QMKMULGMOFRQCZ-BOSPYUDASA-N	274.364	2.520	0	50	CFAA	
Cc1ocnc1C(=O)N[C@@H](CC(C)C)c1cccnc1	534653676	VNEOOEBFESTYPQ-ZDUSSCGKSA-N	273.336	2.895	0	50	CFAA	
Cc1ncccc1C(=O)N[C@@H](CCN(C)C)c1ccccc1	534666297	CWSGPWFTJFNYBT-KRWDZBQOSA-N	297.402	2.813	0	50	CFAA	
Cc1n[nH]nc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1	299802529	YTUYYGROMAJNOW-CYBMUJFWSA-N	288.326	2.620	0	50	CFAA	
Cc1cc(C(=O)NCCCC[C@H]2CCCO2)cnc1C	584885061	JRNSKXVLQXEQJC-HNNXBMFYSA-N	276.380	2.778	0	50	CFAA	
C[C@]1(CNCc2cn(C3CC3)cn2)CCO[C@@H]1C1CC1	865531449	WTGQDNNLVKYUDD-HZPDHXFCSA-N	275.396	2.513	0	50	CFAA	
CC(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)NC1CC1	1875335360	FHKYBHYZCZNPQW-DLBZAZTESA-N	286.419	2.669	0	50	CFAA	
O=C(O)c1csc(NC(=O)[C@H]2[C@H]3c4ccccc4C[C@H]32)c1	630163261	VLOAPIHJSMFBRN-KWCYVHTRSA-N	299.351	2.971	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)ccc1OC)[C@@H]1COC[C@H]1C	1875388036	KNVJKPGJQRPDCE-UKRRQHHQSA-N	289.375	2.553	0	50	CFAA	
CC(C)(O)C1CCN(CCOc2ccc(F)cc2)CC1	19850786	WKKUKNVWRQGCKC-UHFFFAOYSA-N	281.371	2.687	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)N1C[C@H]2[C@@H](C1)C2(C)C	185868484	GLVODSPKRBQJAY-PHIMTYICSA-N	275.352	2.980	0	50	CFAA	
CC(C)COC[C@@H](O)CN1CCc2sccc2[C@@H]1C	170599667	PGFVWSUKTALBPE-STQMWFEESA-N	283.437	2.701	0	50	CFAA	
CC[C@H](C)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1	170637853	TUSXVMKYEJGDTC-SOUVJXGZSA-N	268.445	2.606	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)CCc1ccncc1	189056165	AYPVZPSRCCYSLF-ZBFHGGJFSA-N	290.407	2.582	0	50	CFAA	
CCC(CC)CN(CC)C(=O)C[C@@H]1CCCCC(=O)N1	225573720	PIXNMSOFBPHTFF-AWEZNQCLSA-N	282.428	2.720	0	50	CFAA	
Cc1cnc(CN2CCN(c3ccccc3F)C[C@H]2C)o1	225600669	BHVDARCJDVJWTG-GFCCVEGCSA-N	289.354	2.833	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)CC[C@H]2CCCN2C)C1	585132387	VMJRMCSWQLMAQO-HUUCEWRRSA-N	298.496	2.995	0	50	CFAA	
CCc1nc(CNc2ccccc2S(C)(=O)=O)cs1	195575224	CJYRVXQKVHIRLA-UHFFFAOYSA-N	296.417	2.721	0	50	CFAA	
O=C(NCc1nc2c([nH]1)CCCC2)c1cc(Cl)cs1	1420108297	OIVMGPRZXMOYIE-UHFFFAOYSA-N	295.795	2.933	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1csc(CN(C)C)n1	1506397428	NAQXSSZGTMUYCT-GFCCVEGCSA-N	293.436	2.776	0	50	CFAA	
CCN(C)c1ccnc(NCc2ccc(C)s2)n1	1529168456	FALJKLLHJTVATQ-UHFFFAOYSA-N	262.382	2.915	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)CCc3cccnc3)C[C@H]2C1	214975919	CJXSAHNLBSCDND-JKSUJKDBSA-N	270.376	2.829	0	50	CFAA	
CCCS(=O)(=O)N(CC)Cc1ccc2[nH]ccc2c1	252533179	GEKMVEJAJPHGFN-UHFFFAOYSA-N	280.393	2.730	0	50	CFAA	
Cc1cccc(NCN2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1	1848443921	CEICMGQIUJGADA-BPLDGKMQSA-N	284.359	2.562	0	50	CFAA	
C[C@H](O)c1nc2cc(-n3ccnc3C3CC3)ccc2n1C	1775980762	JLTRMMPFLSPEOF-JTQLQIEISA-N	282.347	2.690	0	50	CFAA	
COCc1nnc(N[C@@H](C)COc2c(C)cccc2C)o1	1772711499	ZDZOYLTVHHVJJX-LBPRGKRZSA-N	291.351	2.712	0	50	CFAA	
Cc1nn(Cc2nnc3n2-c2ccccc2CC3)c(C)c1C	1775981024	GODGKLFLCPYTEN-UHFFFAOYSA-N	293.374	2.536	0	50	CFAA	
CC(C)NC(=O)N[C@@H]1CCCN(C2CCCCCC2)C1	12704949	NRJIDAMQEXTXMT-CQSZACIVSA-N	281.444	2.881	0	50	CFAA	
C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(F)cc2)C1	13646385	SYZIZDJYIQBFPP-KBPBESRZSA-N	292.398	2.924	0	50	CFAA	
OC1=NC(=S)S/C1=C/c1ccc2c(c1)OCO2	2536906	NGCBEAPNPMOYEM-RUDMXATFSA-N	265.315	2.744	0	50	CFAA	
Cn1nccc1C=Cc1cc(C(=O)O)c2ccc(F)cc2n1	1857533184	AFVLQHFBZLKOCJ-UHFFFAOYSA-N	297.289	2.976	0	50	CFAA	
CCC1(CNS(=O)(=O)Cc2c(F)cccc2F)CC1	164297053	QUDGDWZKVRKORT-UHFFFAOYSA-N	289.347	2.574	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@@H](C)[C@H]1C[C@H]2CC[C@H]1O2	395337801	XMEGQIYUHAYDOV-KDQZPGIASA-N	299.418	2.890	0	50	CFAA	
NC(=O)Cc1ccc(NCC2Cc3ccccc3C2)cc1	811468389	ONQNELGRFURPCV-UHFFFAOYSA-N	280.371	2.541	0	50	CFAA	
Cc1nc(CN(C2CCC2)[C@H](C)C(=O)O)c(C)s1	1261636269	DUUUNNZTAKPXAK-MRVPVSSYSA-N	268.382	2.588	0	50	CFAA	
CC(C)[C@H](CCCC(=O)O)NC(=O)OC(C)(C)C	1857783706	SXMBBWJKLMKQGW-JTQLQIEISA-N	259.346	2.791	0	50	CFAA	
CC(C)(C)OC(=O)NCCc1ccc(C(=O)O)s1	1857783622	FDRLEQODZHEBHV-UHFFFAOYSA-N	271.338	2.514	0	50	CFAA	
Cc1csc(N2CCN(Cc3cccc(F)c3)CC2)n1	47889162	XQJOZOXIISWPTK-UHFFFAOYSA-N	291.395	2.913	0	50	CFAA	
CCOC(=O)Nc1ccc(C(=O)c2ccncc2)cc1	4783154	IXUOZUZGTYMTIZ-UHFFFAOYSA-N	270.288	2.881	0	50	CFAA	
COC[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1	31026	APTNKNYRNZUWJS-ZETCQYMHSA-N	262.136	2.758	0	50	CFAA	
O=C(Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2	97563	PPXIVDDFKADKJA-UHFFFAOYSA-N	290.706	2.759	0	50	CFAA	
O=C(Oc1cccccc1=O)c1cccc(Cl)c1	245200	JDAYOQGSXVCMRB-UHFFFAOYSA-N	260.676	2.919	0	50	CFAA	biogenic
CCOC(=O)[C@H](CC)Oc1ccc2c(C)cc(=O)oc2c1	258288	IPCRGNPHHNBQCX-ZDUSSCGKSA-N	290.315	2.822	0	50	CFAA	
O=C(c1ccccc1)N1CCn2c(nc3ccccc32)C1	309394	GMNKSULOTPEBSC-UHFFFAOYSA-N	277.327	2.692	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccccc1	364321	QWOFJIDOYRMXER-GFCCVEGCSA-N	299.326	2.879	0	50	CFAA	
OC1(c2cccnc2)CCN(Cc2ccccc2)CC1	815425	LDUXAULZICUOCV-UHFFFAOYSA-N	268.360	2.565	0	50	CFAA	
COc1cc2c(cc1-c1nc(C)nc(C)c1C)OCO2	2356139820	ZJAAKUXCZXRIMS-UHFFFAOYSA-N	272.304	2.806	0	50	CFAA	
Cc1ccc2nc(-c3ccccc3)c(CC(=O)O)n2c1	2526966	IVGFNCNTUBEJPU-UHFFFAOYSA-N	266.300	2.937	0	50	CFAA	
O=C(COc1ccccc1)NCCc1ccc(F)cc1	2878917	DAKVWKVLIXGKIQ-UHFFFAOYSA-N	273.307	2.563	0	50	CFAA	
COc1cccc(C[S@@](=O)c2nc(Cl)ns2)c1	4290522	GLVXYXUHKMWNCC-KRWDZBQOSA-N	288.781	2.508	0	50	CFAA	
CCN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1	4819553	GFAYJYKJRJTUCY-UHFFFAOYSA-N	287.190	2.771	0	50	CFAA	
Cc1cc(C)c(C(=O)NCCN2CCCCC2)c(C)c1	6741027	BENRZPJECNLIQO-UHFFFAOYSA-N	274.408	2.828	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)NCCn1ccnc1	53680752	UVRIPEYBYBHPCO-UHFFFAOYSA-N	287.407	2.606	0	50	CFAA	
CCNS(=O)(=O)c1cc(C(C)C)c(C)cc1OCC	9061924	CZNDMTUNEIDPPO-UHFFFAOYSA-N	285.409	2.815	0	50	CFAA	
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(F)c(F)c1	248127608	MGMSXILYKAOEJK-HUUCEWRRSA-N	294.345	2.664	0	50	CFAA	
CN(C)CCNCCCSc1ccc(Cl)cc1	20418775	FBVQDVVRRXDLBU-UHFFFAOYSA-N	272.845	2.973	0	50	CFAA	
O=C(O)CCCN1CCC(C(F)(F)F)(C(F)(F)F)C1	117432560	MKQAFYUNJCNVHH-UHFFFAOYSA-N	293.207	2.668	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1	136150028	VPBOVSZSXKPASG-VIFPVBQESA-N	291.278	2.509	0	50	CFAA	
C[C@@H]1CCCN(c2nc(C(F)(F)F)c(C(=O)O)o2)C1	118805633	RHAGHQCVLCHIRM-ZCFIWIBFSA-N	278.230	2.628	0	50	CFAA	
COc1ccccc1OCc1nc(Cc2ccccc2)n[nH]1	65376233	BKDWBJGLFAWDSP-UHFFFAOYSA-N	295.342	2.983	0	50	CFAA	
CSc1ncc(CN(C)[C@H](C)c2cccnc2)cn1	65369887	RHUGKVGIJUOJKA-LLVKDONJSA-N	274.393	2.787	0	50	CFAA	
CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cn1	1405775	FURRGCDQVWCZHU-UHFFFAOYSA-N	288.328	2.889	0	50	CFAA	
Cc1cnccc1-n1nc(C(C)C)nc1[C@@H]1CCCO1	65395189	KJCMRGCMXULAKT-ZDUSSCGKSA-N	272.352	2.946	0	50	CFAA	
C[C@@H]1CCC[C@@H](CC(=O)N2CC[C@H](N3CCCC3)C2)C1	363194105	NHHRAYQMWSVHHW-OAGGEKHMSA-N	278.440	2.900	0	50	CFAA	
CC(=O)c1cc(CN2CC(Oc3ccc(C)cc3)C2)n(C)c1	215704009	YHDCAMQQCRXHRV-UHFFFAOYSA-N	298.386	2.799	0	50	CFAA	
CN(Cc1ccc2nonc2c1)Cc1cc(C(C)(C)C)n[nH]1	215893538	IOFUPBJBANLGIW-UHFFFAOYSA-N	299.378	2.875	0	50	CFAA	
CCn1c(C)nnc1CN(C[C@@H]1CCCO1)C1CCCC1	173838761	NDJMBNHVDGZULR-HNNXBMFYSA-N	292.427	2.530	0	50	CFAA	
O=C(O)c1cnc(-c2nccc(-c3ccccc3)n2)s1	219034566	HTEQWWKOJVQTCJ-UHFFFAOYSA-N	283.312	2.965	0	50	CFAA	
CC(C)c1noc(CN2CC3(CCC3)[C@@H]2[C@H]2CCCO2)n1	368233281	XENVQHGRRUYLCX-OCCSQVGLSA-N	291.395	2.727	0	50	CFAA	
c1cc(C2CCCC2)nc(NCC[C@H]2CCOC2)n1	71749823	COPLPJXTJAMIBB-LBPRGKRZSA-N	261.369	2.973	0	50	CFAA	
O=C(NCCc1ccncc1)N1CCCc2ccccc2C1	335914732	BQLUMANTBNVEEL-UHFFFAOYSA-N	295.386	2.782	0	50	CFAA	
O=C(O)c1ccc2c(c1)N(C(=O)Nc1ccccc1)CC2	130483634	FBORBRNELBOIFI-UHFFFAOYSA-N	282.299	2.979	0	50	CFAA	
CC1(C)CCC[C@H](CNC(=O)N2CCC(C(=O)O)CC2)C1	263408770	UKQQHFISLLFZAX-LBPRGKRZSA-N	296.411	2.709	0	50	CFAA	
CCOC(=O)Cc1ccc(OC)c(Br)c1	83229499	YMZZEMPQYJBPFT-UHFFFAOYSA-N	273.126	2.563	0	50	CFAA	
CC(=O)c1ccc(C(=O)NCCCc2ccccn2)s1	223205655	SDSCNFPPPVQQMO-UHFFFAOYSA-N	288.372	2.708	0	50	CFAA	
CN1CCC(CC(=O)N[C@@H](c2ccccc2)C(F)F)CC1	294174226	VXDJGWPRIBBHGD-HNNXBMFYSA-N	296.361	2.841	0	50	CFAA	
C[C@H](c1ccc(-c2nc(N(C)C)n(C)n2)cc1)N1CCCC1	426728285	NPZFHGFEGBNKFR-CYBMUJFWSA-N	299.422	2.705	0	50	CFAA	
CSCc1ccc(-c2nc([C@@H]3CCOC3)no2)o1	96136476	VUSJSNDSMDXZLX-MRVPVSSYSA-N	266.322	2.697	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)c2cnc(C)s2)C1	91915106	GUBHUTASQRTFBP-LBPRGKRZSA-N	282.409	2.730	0	50	CFAA	
Cc1ccc(N2CC[C@@H](c3ccc(F)cc3)C2)nn1	95496621	SEDMSNZWPNRYFG-CYBMUJFWSA-N	257.312	2.918	0	50	CFAA	
COc1cccc(OC)c1-c1nc(N(C)C)nc(C)c1C	426685450	UPVMKOHJXQAOKO-UHFFFAOYSA-N	287.363	2.844	0	50	CFAA	
CC(C)c1ncc(C(=O)NCC2=CCCCC2)cn1	97301237	DYNUYKAIWNQDKF-UHFFFAOYSA-N	259.353	2.830	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@H](C(=O)O)CC[C@@H]21	238083887	OXPYEHRHRGYJIP-UTUOFQBUSA-N	283.368	2.887	0	50	CFAA	
O=C(NCc1nc2cc(F)ccc2[nH]1)[C@@H]1C[C@@H]2C=C[C@H]1C2	244858582	VNTGBGQSAGXFDO-JFGNBEQYSA-N	285.322	2.530	0	50	CFAA	
COCCCN(Cc1ccc(F)cc1)Cc1nc[nH]c1C	243885585	AAPFWKQAPWDZTJ-UHFFFAOYSA-N	291.370	2.896	0	50	CFAA	
Cc1ccc(C)c(N2CCN(C[C@H]3CCCN3C)CC2)c1	244716201	LKNLZYIKBYSRRM-QGZVFWFLSA-N	287.451	2.520	0	50	CFAA	
CCSCCC(=O)NC[C@@H](C)c1nc(C)cs1	252501678	UHRDAOIROZRLQS-SECBINFHSA-N	272.439	2.814	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](Oc2ccc(S(N)(=O)=O)cc2)C1	252139213	MYDZRBJNCOKOEZ-PJXYFTJBSA-N	283.393	2.538	0	50	CFAA	
Oc1ccc2c(c1)O[C@@H](c1nc(C3CCC3)no1)CO2	864232839	DQSOOTTUTGNMDH-GFCCVEGCSA-N	274.276	2.555	0	50	CFAA	
N[C@@H](CC1CCCCC1)C(=O)Nc1ccc2c[nH]nc2c1	261621224	GNGLJQRMEQGVMY-AWEZNQCLSA-N	286.379	2.799	0	50	CFAA	
COc1ccc([C@H]2CCCN2C(=O)c2[nH]cnc2C)cc1	635150857	SXFBZGSSNHTHEP-CQSZACIVSA-N	285.347	2.704	0	50	CFAA	
O=C(O)c1n[nH]c2ccc(NCc3cccc(O)c3)cc12	1875300258	UQPWVTOASGDZEV-UHFFFAOYSA-N	283.287	2.579	0	50	CFAA	
O=C1NCc2nccc(N3CCC(c4ccccc4)CC3)c21	1875310126	FTKAFGUBOKLYIW-UHFFFAOYSA-N	293.370	2.709	0	50	CFAA	
COc1ccc2cc(C(=O)OCC3CC3)ccc2n1	1875345051	UIWURKMBCMOTSU-UHFFFAOYSA-N	257.289	2.810	0	50	CFAA	
COc1nc(-c2nc([C@@H](C)[C@H](C)O)no2)cc2ccccc12	1875321238	ZJXRFDGTGOAHKO-UWVGGRQHSA-N	299.330	2.778	0	50	CFAA	
CN1CCC(Oc2ccc(NC(=O)c3cc[nH]c3)cc2)CC1	952968032	JCKZHHFLNLOGBX-UHFFFAOYSA-N	299.374	2.740	0	50	CFAA	
C=CC(=O)N[C@@H](C)c1nnc(-c2cccc(F)c2)s1	1776000380	YRUVBSANSVNJMQ-QMMMGPOBSA-N	277.324	2.707	0	50	CFAA	
CN(C)Cc1ccc(F)c(-c2ccc3c(c2)C[C@H](N)C3)c1	899323782	IOPNOIWWZILPMB-MRXNPFEDSA-N	284.378	2.980	0	50	CFAA	
CC(C)C[C@H](C)OC(=O)NCc1noc(-c2ccco2)n1	1364028603	KPMWADAPVYIURP-JTQLQIEISA-N	293.323	2.990	0	50	CFAA	
Cc1c(Br)c(C(=O)O)c(C)c(F)c1C(=O)O	79062116	XFCOWGKHOZPULW-UHFFFAOYSA-N	291.072	2.601	0	50	CFAA	in-vitro
CC1=CC[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2C1	1074589248	QLRSFODCNXXTOU-UONOGXRCSA-N	285.343	2.844	0	50	CFAA	
Cc1nc2ncnn2c(N[C@@H]2CCc3c(O)cccc32)c1C	170022680	HAWLCTXSBKLMBS-CYBMUJFWSA-N	295.346	2.546	0	50	CFAA	
Clc1ccsc1CN1CCN(c2cccnn2)CC1	170615881	XEAWPPZSSCUZJO-UHFFFAOYSA-N	294.811	2.514	0	50	CFAA	
OC[C@@H]1CCCC[C@@H]1NC[C@H](O)c1ccccc1Cl	225330679	XRNKENKDBGWPOU-CQDKDKBSSA-N	283.799	2.514	0	50	CFAA	
COc1cc(NC(=O)Cc2cc(C)on2)ccc1Cl	194880008	CNIUEHTWSNMLCH-UHFFFAOYSA-N	280.711	2.826	0	50	CFAA	
N[C@H]1CCCN(C(=O)c2cc(F)c(Cl)cc2Cl)C1	195114101	DBVAZDKIRNJDIV-ZETCQYMHSA-N	291.153	2.696	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@H]1C(=O)Nc1ccccc1Cl	665083192	CVWRTGKLNAOXKT-NXEZZACHSA-N	275.739	2.816	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@H](C(F)F)C2)c(C)n1C1CC1	585080059	DGAYLSSTDWLMOP-ZDUSSCGKSA-N	298.333	2.546	0	50	CFAA	
C[C@H](NC(=O)CC(C)(C)O)c1nc2ccc(Cl)cc2[nH]1	585079681	UISZFOFPTYIAAT-QMMMGPOBSA-N	295.770	2.555	0	50	CFAA	
COC(=O)c1cc(N)c(N)c(F)c1Nc1ccccc1F	214480002	XZALEBBEJBRERO-UHFFFAOYSA-N	293.273	2.659	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)CN2C(=O)c1ccc(F)cc1Cl	213282469	AIUQZVWHFLWNPM-PWSUYJOCSA-N	296.773	2.645	0	50	CFAA	
C[C@H](c1cnn(C)c1)c1nc([C@H](C)C2(C)CC2)no1	1616035088	QOHNMBJIYLQUMJ-ZJUUUORDSA-N	260.341	2.859	0	50	CFAA	
CCCCCc1nc(-c2ccc[nH]2)n(-c2ccnn2C)n1	1772817345	NBPJACCPQOILBB-UHFFFAOYSA-N	284.367	2.729	0	50	CFAA	
CCCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1	12138584	RRMMTNOGBDPRQF-UHFFFAOYSA-N	262.353	2.811	0	50	CFAA	
CC(C)O[C@@H](C)C(=O)NCc1cnc2ccccc2c1	19146763	HGJHRCWWWLQDMV-LBPRGKRZSA-N	272.348	2.665	0	50	CFAA	
CCSCc1c(C(=O)O)nnn1-c1ccc(C)cc1	19810730	KJOLEPFCOCDHMJ-UHFFFAOYSA-N	277.349	2.527	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccnc(F)c1	238852435	FZVWNOSZVPLXBU-PEBLQZBPSA-N	274.339	2.775	0	50	CFAA	in-vitro
C[C@H]1CCN(C(=O)N(C)C2CCCC2)C[C@H]1n1ccnc1	253398348	SRNGSZUCTVLGTH-DZGCQCFKSA-N	290.411	2.760	0	50	CFAA	
CC(C)c1noc(-c2ccnc(NC[C@@H]3CCCO3)c2)n1	266079563	AZNGXYZZTQHXSG-LBPRGKRZSA-N	288.351	2.846	0	50	CFAA	
Cc1ncc(C)c(=NCc2csc(C(F)(F)F)n2)[nH]1	1875279975	NMBQTDOPDXREFI-UHFFFAOYSA-N	288.298	2.603	0	50	CFAA	
CN(c1nc2cccc(F)c2s1)[C@H]1C[C@@H](C(=O)O)C1	910474541	BGPJXYGPKMFKNC-OCAPTIKFSA-N	280.324	2.735	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2CCCCC2)cc1C	64557	NOWUDYBBYBIBDD-HNNXBMFYSA-N	263.381	2.529	0	50	CFAA	
OC[C@H]1CC[C@H](N[C@@H]2CCc3ccccc3C2)CC1	121368936	OQNQUUSLCAQSRM-XOKHGSTOSA-N	259.393	2.685	0	50	CFAA	
COC1(CC(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCC1	234629054	ISQSOQPQSQIQPV-UHFFFAOYSA-N	297.738	2.936	0	50	CFAA	
COc1ccc(CN2CCC[C@H]2c2cccnc2)cn1	347000576	QYRBAVSMCWFSIC-HNNXBMFYSA-N	269.348	2.822	0	50	CFAA	
CC(C)=CCC[C@@H](C)NCC1(CO)CCOCC1	90662529	HOTYMJMLPHMVKU-CQSZACIVSA-N	255.402	2.500	0	50	CFAA	
c1ccc(N2CCCN(CC[C@@H]3CCOC3)CC2)cc1	437686642	MUZALGORWIAPIX-MRXNPFEDSA-N	274.408	2.625	0	50	CFAA	
c1cc(-c2noc(-c3ccc4c(c3)OCO4)n2)ccn1	468374	UJLHXAYGCPWCFD-UHFFFAOYSA-N	267.244	2.527	0	50	CFAA	
O=C(c1cc2ccccc2cn1)N1[C@H]2CC[C@@H]1C[C@@H](CO)C2	2100539799	YYLYNUQEWUZDBN-DVSIDAKKSA-N	296.370	2.610	0	50	CFAA	
COc1cc(O)ccc1C(=O)CCc1ccc(O)cc1	337366	FBRQAFNOISTEME-UHFFFAOYSA-N	272.300	2.922	0	50	CFAA	biogenic
O=C(NCC1CCC1)Nc1cccc2nccnc12	880781703	XAQYRTSHPWIEGR-UHFFFAOYSA-N	256.309	2.551	0	50	CFAA	
COc1ccc(-c2nnc(NCc3cccnc3)o2)cc1	128857962	ZDGPMWVBSGZDAM-UHFFFAOYSA-N	282.303	2.752	0	50	CFAA	
CS(=O)(=O)N(Cc1ccco1)Cc1ccccc1Cl	463305	ZFAKBFSVGQOVAM-UHFFFAOYSA-N	299.779	2.895	0	50	CFAA	
CCOc1ncccc1-c1ccc(CN(C)C)cc1CO	2356142178	HOJBWMNTZAIFHI-UHFFFAOYSA-N	286.375	2.701	0	50	CFAA	
CCn1ccc(C(=O)Nc2ccc3c(c2)CCC3)n1	2762574	CZCPLPPLIHHGEL-UHFFFAOYSA-N	255.321	2.644	0	50	CFAA	
C[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccccc1Cl	2852890	WRXZUOIVCJWKMH-CMPLNLGQSA-N	294.782	2.973	0	50	CFAA	
COc1ccc(CNC(=O)Cn2ccc3ccccc32)cc1	4663552	SRQWRIPBOIFXMT-UHFFFAOYSA-N	294.354	2.966	0	50	CFAA	
CCOc1ccccc1NC(=O)Nc1cnccn1	6726238	HPEBQUZNOSPDJE-UHFFFAOYSA-N	258.281	2.519	0	50	CFAA	
O=C(Nc1ccc(F)cc1)N1CCN(C2CCCC2)CC1	6729712	OXTGGOXNRTXHHY-UHFFFAOYSA-N	291.370	2.918	0	50	CFAA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cc(CN(C)C)cs1)C2	102521313	SGSNAPCGBQJNJW-FOLVSLTJSA-N	294.464	2.667	0	50	CFAA	
COc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2)c1	22113730	LDTFMMLHCDYQBK-CQSZACIVSA-N	292.379	2.577	0	50	CFAA	
FC(F)(F)c1cnc(-c2ccnc3ncnn23)c(Cl)c1	114434653	ZCPVYGCRWSDQRY-UHFFFAOYSA-N	299.643	2.859	0	50	CFAA	
Cc1cc(C)c(C)c(C(=O)N2CCC(C(=O)O)CC2)c1C	55283773	MJOVHBAHCAXGKB-UHFFFAOYSA-N	289.375	2.857	0	50	CFAA	
CC1=CC[C@@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2	100742917	XXIFNRNIQJKFLP-ARFHVFGLSA-N	260.333	2.799	0	50	CFAA	biogenic
Cn1cnc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)c1	179442354	FVKMLSSVYNUGJV-QGZVFWFLSA-N	283.375	2.614	0	50	CFAA	
CN(C/C=C/c1ccccc1)Cc1ncccc1C(=O)O	65407724	DJGWXQMTCPDJJI-RMKNXTFCSA-N	282.343	2.925	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](O)CN2c2ncccc2F)c1	283384497	DMLZOEHIFKDMBM-DOMZBBRYSA-N	288.322	2.542	0	50	CFAA	
CCc1nccc(CN(C)[C@H](C)c2nccs2)n1	215890087	XYKAFDPJMBYCIS-SNVBAGLBSA-N	262.382	2.689	0	50	CFAA	
CC(C)c1noc(N2CCC[C@H]2c2cccnc2)n1	362826859	QGJZXHQSIQECAA-LBPRGKRZSA-N	258.325	2.930	0	50	CFAA	
CC[C@H]1c2cccn2CCN1C(=O)c1ccc2c(c1)OCO2	77440161	JGDOBIJXXLXHTN-ZDUSSCGKSA-N	298.342	2.824	0	50	CFAA	
COc1cc(C(=O)O)c(Br)cc1OC(C)C	34927114	JKHMLZVDLVTXHO-UHFFFAOYSA-N	289.125	2.943	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2coc(-c3ccccc3)n2)[C@H]1CN	237661880	ZFMYGKKTHCHRJR-WFASDCNBSA-N	299.374	2.541	0	50	CFAA	
CCc1nnc(NC(=O)Nc2c(C)nn(CC)c2C)s1	174467866	OICNJKXPEZNEKS-UHFFFAOYSA-N	294.384	2.578	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCC[C@H]1Cn1cncn1	369393178	WGACWWNUVWYIBC-OBHPCNEJSA-N	282.391	2.846	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1F	32498072	KGJGPQDXZQCPLX-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
COCc1ncsc1C(=O)N1CCc2cc(F)ccc21	285157323	YZSUKMUCKXZOOZ-UHFFFAOYSA-N	292.335	2.632	0	50	CFAA	
CN(C(=O)[C@H]1C[C@]12CCOC2)c1nc2ccccc2s1	336565062	AIXQOPNFYXCUJZ-BMIGLBTASA-N	288.372	2.686	0	50	CFAA	
N[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H](c3ccccc3)CC2)C1	241720913	QTIFAMBTKHANIK-BRWVUGGUSA-N	286.419	2.910	0	50	CFAA	
O=C(c1ccc[nH]1)N1CCC[C@H](c2nccn2CC2CC2)C1	82155778	NOTBTBFPXBEAGA-AWEZNQCLSA-N	298.390	2.641	0	50	CFAA	
O=C(O)C1(c2ccc(Br)c(F)c2)CC1	84610703	WKVFGGQPVGDERD-UHFFFAOYSA-N	259.074	2.704	0	50	CFAA	
O=C([C@H]1C[C@@H]1C1CCCCC1)N1CCC2(CCNCC2)C1	334196501	KWYCHXIXGXXGES-CVEARBPZSA-N	290.451	2.805	0	50	CFAA	
OC[C@@H]1CC[C@H](NCc2ccc(OC(F)(F)F)cc2)C1	294991211	HOYUGIKEUNNTJJ-NEPJUHHUSA-N	289.297	2.836	0	50	CFAA	
O=C(O)c1cncc(-c2ccc(C(F)(F)F)cc2)n1	252483392	FAQXSXTVBIUBFS-UHFFFAOYSA-N	268.194	2.861	0	50	CFAA	
CC1(C)[C@H](NC(=O)C2(c3ccccc3)CC2)[C@@H]2CCO[C@H]21	253478227	JXSGTPCGDOVFIJ-RRFJBIMHSA-N	285.387	2.648	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)CCc2n[nH]c(C)c2C)cs1	584901079	OGNYKCLJUIBQQE-JTQLQIEISA-N	292.408	2.601	0	50	CFAA	
Cc1ccc(CN[C@H]2CCCOC2)c2cccnc12	584900276	WEABMDXUSFCJJM-AWEZNQCLSA-N	256.349	2.812	0	50	CFAA	
Cc1csc([C@@H](C)n2cnc3ccc(F)cc3c2=O)n1	584895459	ZRKOCORDUZTIGK-SECBINFHSA-N	289.335	2.910	0	50	CFAA	
CC[C@@H](c1n[nH]c(CCC(C)C)n1)N1CCCC1	584890530	BVIYHENYNJYBDK-LBPRGKRZSA-N	250.390	2.940	0	50	CFAA	
CCOC1CCN([C@H]2CCN(c3ccc(F)cc3)C2)CC1	670458910	UUGJFBUPSSHXQL-INIZCTEOSA-N	292.398	2.905	0	50	CFAA	
Cc1noc(C)c1CCc1ncnn1Cc1ccccc1	670470549	ZDTYUFUVVPMXRX-UHFFFAOYSA-N	282.347	2.716	0	50	CFAA	
Cc1nccnc1[C@H](C)NC(=O)[C@@H](C)c1cccs1	874664511	LEDOZSHIFAFSCJ-ONGXEEELSA-N	275.377	2.827	0	50	CFAA	
Cc1nn(C)c(C)c1CN[C@@H](C)c1ccc(F)c(O)c1	1875285200	GIXQQFBFWUAKNE-VIFPVBQESA-N	277.343	2.732	0	50	CFAA	
O=C(CCC1CCCC1)NCc1ccc(C(=O)O)o1	94554336	FAUKMJXVKVEPSP-UHFFFAOYSA-N	265.309	2.564	0	50	CFAA	
FC(F)C(F)(F)COCCN1CCO[C@@H]2CCCC[C@H]21	188781304	BHLDTCQWVUTMIX-GHMZBOCLSA-N	299.308	2.547	0	50	CFAA	
CC(=O)c1nn(C(C)(C)C)cc1OCc1cc(C)on1	408516260	SNNNPDCOVOSFKJ-UHFFFAOYSA-N	277.324	2.716	0	50	CFAA	
CCCC[C@H](C)C(=O)NCc1nc(O)c2ccccc2n1	408517239	CZWGZEFYLHVOCM-NSHDSACASA-N	287.363	2.778	0	50	CFAA	
C[C@H]1C[C@H](C)CC[C@@H]1NCCC(=O)NCc1cccnc1	222285406	SUFFHPQTUQEWLS-YCPHGPKFSA-N	289.423	2.502	0	50	CFAA	
C[C@@H](C(=O)N1Cc2cccnc2C1)c1ccccc1	566135242	GJTZPRHGRQWMNH-GFCCVEGCSA-N	252.317	2.728	0	50	CFAA	
O=C(O)c1cc(-c2cccc(CO[C@@H]3CCOC3)c2)co1	657203764	VJOQIEFECMGJKN-CQSZACIVSA-N	288.299	2.950	0	50	CFAA	
C=CC(=O)N1CCC(Cc2nc(CC)cs2)CC1	1335324487	QRHCFDFASLZYPV-UHFFFAOYSA-N	264.394	2.673	0	50	CFAA	
Cc1cc(C)c2nc(SCC(N)=O)cc(C)c2c1	416369	COANXYUPBFLLTF-UHFFFAOYSA-N	260.362	2.737	0	50	CFAA	
CC(=O)N1CC(=O)c2c1ccc(Br)c2Cl	2539037	ACRKWYSLKIICNW-UHFFFAOYSA-N	288.528	2.652	0	50	CFAA	in-vitro
Clc1c(I)cnc2[nH]ccc12	14401160	HHPQMGPENICAAD-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
Cc1cc([C@H](C)NC(=O)[C@H]2CC[C@H](C)O2)c(C)o1	150985648	IOUPBMSQSDBKBC-GMOODISLSA-N	251.326	2.641	0	50	CFAA	
O=C(c1ccncc1Cl)N1CCC[C@]2(CCC[C@H]2O)C1	1704338869	IHMZERHECGVOPC-UKRRQHHQSA-N	294.782	2.502	0	50	CFAA	
CCn1ccnc1CN(C)[C@@H](C)c1nccs1	215056801	FSQUKLYPIBRFBU-JTQLQIEISA-N	250.371	2.553	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(c2ccsc2)CC1	263563870	DPIGOUPYMGVNTN-LBPRGKRZSA-N	253.367	2.791	0	50	CFAA	
O=C1CCCCCN1Cc1nc(C2CCCC2)no1	20351895	FTKSHJFGPVHWAQ-UHFFFAOYSA-N	263.341	2.630	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)c1cc(-c3ccccc3)on1)C2	1772815902	BURUBXYEOQZIJO-LRDDRELGSA-N	268.316	2.824	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)OC)cc1N1CCCCC1	1772718352	IPLBUAHLMYMTFQ-UHFFFAOYSA-N	288.347	2.588	0	50	CFAA	
CCc1nc(-c2cncc(Cl)c2)n([C@H]2CCOC2)n1	1772813460	BDJZOGSHFGQFCE-NSHDSACASA-N	278.743	2.517	0	50	CFAA	
Cc1ccccc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2	12123065	HYPXQKWLGNQPAC-NSHDSACASA-N	296.326	2.967	0	50	CFAA	
Fc1cccc(-c2nc3c4c(ncn3n2)CCC4)c1F	12388896	HSPAZVTYLPAWDN-UHFFFAOYSA-N	272.258	2.558	0	50	CFAA	
COc1cccc(C(=O)O[C@@H]2C[C@H](C)N(C)C[C@@H]2C)c1	12436820	GZVRRJMREYBBIV-SLEUVZQESA-N	277.364	2.581	0	50	CFAA	
CCCNC(=O)c1cc(Br)ccc1OCC	16577276	ODDJRYNJFVTFCO-UHFFFAOYSA-N	286.169	2.988	0	50	CFAA	
CN(Cc1ccccc1F)C[C@@H](O)c1ccccc1	19608915	TYUSYUDHDKOXIA-MRXNPFEDSA-N	259.324	2.991	0	50	CFAA	
CCOc1ccccc1CNC[C@H]1CCCN1CC	19959539	GCAZXKHJDQJBCM-OAHLLOKOSA-N	262.397	2.659	0	50	CFAA	
CO[C@H]1COC[C@H]1n1ccnc1-c1ccc(C)c(F)c1F	1857731741	NWJAQGFDAARBCI-NEPJUHHUSA-N	294.301	2.723	0	50	CFAA	
COc1cc(NC(=O)[C@@H]2CCCN2)cc2ccccc12	4899509	MOERTZHMSVIRNL-AWEZNQCLSA-N	270.332	2.539	0	50	CFAA	in-vitro
Cc1ncc(CN2CCc3nc[nH]c3[C@@H]2c2ccccc2)o1	931803708	XXFNUSBEFAPLHX-KRWDZBQOSA-N	294.358	2.854	0	50	CFAA	
Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C	110301636	GRZFXWBIWWFKEK-UHFFFAOYSA-N	275.348	2.630	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC[C@@H]1CCCO1	133404	TYGRIAGJNRUJDF-AAEUAGOBSA-N	297.782	2.711	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1	239176	KGTXKPGNEMBPGB-UHFFFAOYSA-N	283.318	2.740	0	50	CFAA	
O=C(O)c1cccc(-c2ccc3ncccc3c2)n1	534660364	CDZFZZOUFAPXCJ-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	
Cc1cc(CN(C)Cc2ccc3nsnc3c2)no1	670443392	BBPRHLWGMIGMPN-UHFFFAOYSA-N	274.349	2.620	0	50	CFAA	
O=C(c1ccc2cc[nH]c2n1)N1CCc2ccccc2CC1	543713056	OFJAJQPQCLTJAE-UHFFFAOYSA-N	291.354	2.804	0	50	CFAA	
O=C(C[C@@H]1CCCC(F)(F)C1)Nc1cnn2cccnc12	2325810677	XESBTBQYQYHCGX-JTQLQIEISA-N	294.305	2.883	0	50	CFAA	
O=C(c1scc2c1CCCC2)N1CC[C@H]2CC[C@@H](C1)N2	65403442	IRLYJZVRSLATKR-OLZOCXBDSA-N	290.432	2.593	0	50	CFAA	
CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1	1884	FGNYPSLGEUCLPH-UHFFFAOYSA-N	261.302	2.926	0	50	CFAA	
CC(=O)c1cccc(NC(=O)COc2ccccc2)c1	123726	ZBUHFJKYBCCWAC-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
O=C(CSc1ccccc1C(=O)O)NC1CCCCC1	133749	RBEKVRXCSVGTIQ-UHFFFAOYSA-N	293.388	2.926	0	50	CFAA	
CC(C)(C)c1cc(C(C)(C)C)c(O)c(S(N)(=O)=O)c1	469424	IHKLXBMUXAJGPC-UHFFFAOYSA-N	285.409	2.635	0	50	CFAA	
COc1ccc(-c2noc(CN3CCC(C)CC3)n2)cc1	564313	VFDMVDGKVSXFCY-UHFFFAOYSA-N	287.363	2.977	0	50	CFAA	
O=C(Cc1cccs1)Nc1ccc2c(c1)OCCO2	791618	CAVHQYWHQQYNOD-UHFFFAOYSA-N	275.329	2.701	0	50	CFAA	
O=C(NC1=NCCS1)c1cc(Cl)cc(Cl)c1	1056576	YSCIKPCQNMOQJD-UHFFFAOYSA-N	275.160	2.826	0	50	CFAA	
CN(CCOC(=O)/C=C/c1ccccc1)C(C)(C)C	1830991	YYNKUKLFXJBLLX-ZHACJKMWSA-N	261.365	2.973	0	50	CFAA	
CCOC(=O)c1ccc(P(=O)(OCC)OCC)cc1	2576832	NGVFPROCAZKXQJ-UHFFFAOYSA-N	286.264	2.755	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1F)c1cnccn1	2772909	YDNNCZRKQWSUDQ-UHFFFAOYSA-N	251.648	2.521	0	50	CFAA	
O=C([C@@H]1CC(c2ccc(Cl)cc2)=NO1)N1CCCCC1	4505053	QZKYHLJOQNGICE-AWEZNQCLSA-N	292.766	2.846	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1	100320442	BJPNWFMYSRHCNM-JURCDPSOSA-N	285.343	2.765	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)c2cc(O)cc(C(=O)O)c2)C1	1506412807	FDVOWOLQUNTKJL-INIZCTEOSA-N	291.347	2.743	0	50	CFAA	
O=C(c1c[nH]nc1C1CCCCC1)N1CC=CCC1	67855522	YOEJDQDBTOLFMA-UHFFFAOYSA-N	259.353	2.860	0	50	CFAA	
FC(F)(F)[C@@]1(c2nc(-c3ccccc3)no2)CCNC1	112636181	SIMKOTKFKJYYTR-LBPRGKRZSA-N	283.253	2.530	0	50	CFAA	
C[C@H](Cc1ccc(O)cc1)N(C)C(=O)C1[C@@H]2CCC[C@@H]12	230171635	UOXHLUNQMAYEIX-KCPJHIHWSA-N	273.376	2.828	0	50	CFAA	
Cc1ccc(CN[C@@H]2CN(C(C)C)C[C@H]2C)s1	230108767	UZXVDGWSLMCHLK-BXUZGUMPSA-N	252.427	2.875	0	50	CFAA	
OCCCCCNc1ncc2c(n1)CCN2c1ccccc1	65370575	NPDCPFPLBQFXPG-UHFFFAOYSA-N	298.390	2.745	0	50	CFAA	
COc1cccc(NC2CCN(CCNC(C)C)CC2)c1	253420871	NAVDECPYQQIEHA-UHFFFAOYSA-N	291.439	2.570	0	50	CFAA	
O=C1C[C@](O)(C(F)(F)C(F)F)Oc2ccc(Cl)cc21	185424	ZHAAVXXJUDELFM-SNVBAGLBSA-N	298.619	2.894	0	50	CFAA	
CC(C)N1CC[C@H](Nc2ccc(Cl)cc2)N1C=O	282693	ZYMXCMXIJZIHLM-CYBMUJFWSA-N	267.760	2.566	0	50	CFAA	
Cc1ccccc1CN1CCN(CC(C)C)[C@H](CCO)C1	39437887	FHEORWDDWWSIRR-GOSISDBHSA-N	290.451	2.520	0	50	CFAA	
C[C@H](NC(=O)/C=C/CN(C)C)c1ccc2ncsc2c1	492721717	SQPYYMICWCVDQQ-ZWNMCFTASA-N	289.404	2.591	0	50	CFAA	
CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1	337263968	RVOOJEHLWLRTDJ-UHFFFAOYSA-N	276.380	2.756	0	50	CFAA	
CN[C@H]1CCCN(C(=O)C[C@@H](C)c2ccccc2C)C1	133139697	ARZMSOPPDCKKPI-CABCVRRESA-N	274.408	2.699	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1CCCN1Cc1ccc(F)cc1)C1CC1	174954456	LJIYSLZPUKGJPK-MLGOLLRUSA-N	290.382	2.705	0	50	CFAA	
O=C1CCC[C@@H](Cc2nc(-c3ccc(Cl)cc3)no2)N1	289835027	UEPHAZMCIHMZRC-NSHDSACASA-N	291.738	2.601	0	50	CFAA	
CCC[C@]1(C(=O)O)CCCN(Cc2cccc(O)c2)C1	86785184	CHXHIZIIBCYWRN-INIZCTEOSA-N	277.364	2.859	0	50	CFAA	
c1ccc2[nH]c(CCCN[C@@H]3CCCSC3)nc2c1	131267278	DYVSCZARASJHCH-GFCCVEGCSA-N	275.421	2.981	0	50	CFAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	227097207	NKOIXIDDFURUDW-JHNDHUHGSA-N	293.366	2.940	0	50	CFAA	
Brc1ccnc(OCc2ccccn2)c1	220083185	VQSOBMFBGYXWQE-UHFFFAOYSA-N	265.110	2.818	0	50	CFAA	
CN(CCC[C@H]1CCCO1)C(=O)CCOc1ccccc1	220519420	SXJNKJIWZDHYES-INIZCTEOSA-N	291.391	2.873	0	50	CFAA	
CC(C)c1cc(CN(C)C(=O)CSCC2CC2)on1	426494021	KLMWLBFESJXUSX-UHFFFAOYSA-N	282.409	2.900	0	50	CFAA	
CC(C)Oc1cc(-c2cccc3cccnc23)[nH]c(=N)n1	426583926	DRINKLAKNGFOEU-UHFFFAOYSA-N	280.331	2.892	0	50	CFAA	
CCC[C@H]1CN(C(=O)Cc2ccc(F)cc2Cl)C[C@@H]1N	92028528	PDNWVDZTKBLJBD-FZMZJTMJSA-N	298.789	2.607	0	50	CFAA	
CCCOc1cccc(CCNC(=O)[C@@H]2CC23CC3)c1	97698951	YMMHCBVJVRGMGP-HNNXBMFYSA-N	273.376	2.934	0	50	CFAA	
CCc1cnc(NC2CCN(Cc3ccccn3)CC2)nc1	95385273	KSUIODJMGWPREZ-UHFFFAOYSA-N	297.406	2.511	0	50	CFAA	
COc1ccc(C[C@H]2COc3c(cccc3OC)C2)cn1	95521471	HXVLWTKAEDEVLV-CYBMUJFWSA-N	285.343	2.893	0	50	CFAA	
Cc1cnc(Cl)nc1C1CN(C(=O)OC(C)(C)C)C1	536953948	KINCWMIBYFWLSX-UHFFFAOYSA-N	283.759	2.773	0	50	CFAA	
O=C(NCc1ccc(-c2ccccc2)o1)[C@H]1CCOC1	346027073	XLKKDIHYBWTCRJ-ZDUSSCGKSA-N	271.316	2.599	0	50	CFAA	
CC(=O)Nc1nc(CN[C@H](C)C2CCCC2)cs1	184645441	XDGPSVFYQTVBRZ-SECBINFHSA-N	267.398	2.770	0	50	CFAA	
CCc1c(C(=O)Nc2c(C)noc2C)[nH]c(C)c1C(C)=O	299594005	VPHBJFKGIXPXLF-UHFFFAOYSA-N	289.335	2.945	0	50	CFAA	
COC[n+]1cn(Cc2ccccc2)c2ccccc21	252509087	YCFDDPVGWWUASR-UHFFFAOYSA-N	253.325	2.581	0	50	CFAA	
CC(C)[C@H]1C2=CNNC2=Nc2c1c(=O)oc1ccccc21	604419368	XYZPDUANBTVOIG-LBPRGKRZSA-N	281.315	2.568	0	50	CFAA	
CC[C@@H](NC(=O)c1n[nH]c(C)c1Cl)c1nccs1	534634834	ZCMFMZKIYXINPF-SSDOTTSWSA-N	284.772	2.709	0	50	CFAA	
O[C@H]1CC[C@@H](c2nc(-c3cccc(F)c3)n[nH]2)CC1	828865601	UZIODYWBQVCOPP-WVSHTKLVSA-N	261.300	2.629	0	50	CFAA	
CCCc1cnc(NCCc2noc(C(C)C)n2)nc1	823012070	QLLJNQFRIWTJPO-UHFFFAOYSA-N	275.356	2.590	0	50	CFAA	
Cc1csc2c(=O)n([C@@H](C)CCn3cccn3)cnc12	584894256	IWULNVIDLVHTJM-NSHDSACASA-N	288.376	2.614	0	50	CFAA	
CC1(C)CC[C@@H](O)[C@@H](CNC(=O)OC(C)(C)C)C1	1554713305	RJYPENMDGNVPEZ-GHMZBOCLSA-N	257.374	2.698	0	50	CFAA	
CCCn1cc(CNc2ccc(C(F)(F)F)cn2)nn1	877870899	HXJWJPQPWIPCTB-UHFFFAOYSA-N	285.273	2.714	0	50	CFAA	
CC(C)c1ccccc1CC(=O)N[C@]12CC[C@H](C[C@@H]1N)C2	1875315665	CYAZXIXXZOKDCC-SKDZVZGDSA-N	286.419	2.739	0	50	CFAA	
CC1(c2ccccc2)CN(c2ncnc3cnccc23)C1	1875320312	OURXHQJVOJUFDS-UHFFFAOYSA-N	276.343	2.803	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H]2CCC[C@H]1C2=O	1772770700	VCGWNUQUAWWCPQ-MXWKQRLJSA-N	253.342	2.659	0	50	CFAA	
COC(=O)c1cc(CNc2cccnc2)[nH]c1C(C)C	1775984800	FCBKSAFNMDMIMT-UHFFFAOYSA-N	273.336	2.932	0	50	CFAA	
CN(CCC(=O)O)[C@@H]1CCC[C@@H]1Cc1ccccc1	1776002289	ZOMSFPZTMKGPCK-HUUCEWRRSA-N	261.365	2.804	0	50	CFAA	
O=C(O)c1nccnc1NC[C@H]1CC12CCCCC2	1506423325	VVIGSGQECNKBKO-SNVBAGLBSA-N	261.325	2.557	0	50	CFAA	
OC1(CNc2nccc(N3CCCC3)n2)CCCCCC1	169988905	YZMYSHABIJEIRK-UHFFFAOYSA-N	290.411	2.574	0	50	CFAA	
CO[C@@H]1CCC[C@@H](CC(=O)Nc2cc(C(=O)O)cs2)C1	668283781	XJLQWUMZPQMYFP-MWLCHTKSSA-N	297.376	2.980	0	50	CFAA	
Cc1ccccc1[C@H](O)CN1CCC[C@@H](c2ncc[nH]2)C1	749846453	ZPYSPNRHKUIHBR-GDBMZVCRSA-N	285.391	2.631	0	50	CFAA	
C[C@@H]1CCN(C(=O)C[C@H]2CCCC(C)(C)C2)[C@@H](C(N)=O)C1	408371654	CJXYCDZRDCYOPC-MGPQQGTHSA-N	294.439	2.705	0	50	CFAA	
CC[C@@H]1CCC[C@@H]1C(=O)NS(=O)(=O)c1cccc(C)c1	408485372	OXNOUVSARSUHFN-OCCSQVGLSA-N	295.404	2.626	0	50	CFAA	
CC(C)C[C@@H]1NC(=O)N(Cc2cccc(C(C)C)n2)C1=O	225528759	TYVLKPIPUBQPPH-AWEZNQCLSA-N	289.379	2.672	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NCc1ccco1	189232539	KOBMLWVZNDELPB-YPMHNXCESA-N	280.368	2.530	0	50	CFAA	
Cc1cc(CN(C)Cc2cnc3ccccc3n2)no1	585094215	REEHYXBXCZRRKT-UHFFFAOYSA-N	268.320	2.558	0	50	CFAA	
CC[C@]1(O)CCCN(c2nnc(C)c3ccccc23)C1	710632551	VJTPXEHNLZTMRM-INIZCTEOSA-N	271.364	2.680	0	50	CFAA	
CCCn1nccc1/C=C/c1ncc(C(=O)O)s1	663223795	FPSYLXGVQVQWLV-ONEGZZNKSA-N	263.322	2.618	0	50	CFAA	
Cc1nccc(NC[C@H](c2sccc2C)N(C)C)n1	1529161843	RZJZTWKNIBEGRM-GFCCVEGCSA-N	276.409	2.870	0	50	CFAA	
Cc1noc(CN[C@H]2CCCC[C@H]2CC(F)(F)F)n1	451303151	LVTWILBNHPAEMJ-UWVGGRQHSA-N	277.290	2.979	0	50	CFAA	
O[C@H](c1ccc(Br)cc1)c1nccs1	34412060	WJQRNBMHNPHGCA-SECBINFHSA-N	270.151	2.987	0	50	CFAA	in-vitro
CCCc1cc(=O)[nH]c(Nc2ccccc2OCC)n1	5012123	KCXOKDRBVJBHQX-UHFFFAOYSA-N	273.336	2.865	0	50	CFAA	
CCCCN1C[C@@H](C(=O)Nc2ccc(C)cc2)CC1=O	13941993	DABUZQFZGGHPIS-ZDUSSCGKSA-N	274.364	2.582	0	50	CFAA	
COc1ccccc1C(=O)Oc1cccc(C=O)c1	14015659	LEVLTTDMCQFKEJ-UHFFFAOYSA-N	256.257	2.727	0	50	CFAA	
CCN(CC)S(=O)(=O)Cc1c(F)cccc1Cl	16578177	HETPPXQMZIKHAV-UHFFFAOYSA-N	279.764	2.651	0	50	CFAA	
Cc1ccccc1C(=O)NC1CCN(C(C)C)CC1	16604451	JDMCTNAGFRWUFM-UHFFFAOYSA-N	260.381	2.598	0	50	CFAA	
CCCC(CCC)n1nc(O)c2c(C)cc(=O)[nH]c21	17245824	IQIOHWKYGMYEKU-UHFFFAOYSA-N	263.341	2.880	0	50	CFAA	
O=C(Nc1ccc(F)cc1)c1cc(-c2ccc[nH]2)n[nH]1	169779296	PXBJQHKGQUCRLF-UHFFFAOYSA-N	270.267	2.796	0	50	CFAA	
c1ccc2c(c1)CCC[C@@]21C[C@@H]1CNCc1cncnc1	151404909	KALNASUXUJYUKF-AEFFLSMTSA-N	279.387	2.860	0	50	CFAA	
Cc1ccc2ncnc(N(C)CCC[C@@H]3CCCO3)c2n1	1857701298	OMXPKHQKKRHWHN-CYBMUJFWSA-N	286.379	2.729	0	50	CFAA	
Cc1cccc(-c2nccn2[C@@H]2CCN(C)[C@H](C)C2)n1	1857736799	WIGUDZQKWYMCCE-ZIAGYGMSSA-N	270.380	2.909	0	50	CFAA	
COc1cc(C=O)cc(OC(F)F)c1OC(F)F	1857786226	DGFUWRYQEWAMJA-UHFFFAOYSA-N	268.162	2.711	0	50	CFAA	
COc1ncccc1-c1noc(-c2ccccc2F)n1	356240763	CKECOJLKJWWWDF-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
Cc1cnc(CNC(=O)c2cc(F)c(F)cc2Cl)o1	253428757	DWLLTMDDWWVDJN-UHFFFAOYSA-N	286.665	2.845	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)N(C)C[C@H]2CC2(C)C)cc1	857682641	GUSVKTGFVIZTJZ-CYBMUJFWSA-N	286.375	2.929	0	50	CFAA	
O[C@@H](COCc1ccccc1)Cn1cnc2ccccc21	2870099	KYZNTUNCLDSKEN-OAHLLOKOSA-N	282.343	2.614	0	50	CFAA	
COc1ccc(CC[C@H](C)NC[C@H]2CCCO2)cc1	12383432	NRQSMLWHXBQLBA-XJKSGUPXSA-N	263.381	2.785	0	50	CFAA	
NC[C@H]1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)C1	178517439	BIHFZDNYJUHLIM-SSDOTTSWSA-N	291.153	2.553	0	50	CFAA	
Cc1nc(C)c(CN[C@H]2CCN(C3CCCCC3)C2)o1	628339060	DIXMXTIYHSVHKT-AWEZNQCLSA-N	277.412	2.788	0	50	CFAA	
Cn1ncc2ncc(-c3ccnc(C(F)F)c3)cc21	2325862862	LJBUVGLOLLSLND-UHFFFAOYSA-N	260.247	2.968	0	50	CFAA	
O=C(CC[C@@H]1CCCO1)Nc1n[nH]cc1-c1ccccc1	889870961	NDBPYSFUIKUQKZ-ZDUSSCGKSA-N	285.347	2.974	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)NCc1ccccn1	30436	GXQDCOCBMUOWJA-UHFFFAOYSA-N	276.723	2.674	0	50	CFAA	
CC(C)(C)C(=O)Nc1nnc(-c2ccncc2)s1	69148	IUSJUXWQXBYOBH-UHFFFAOYSA-N	262.338	2.585	0	50	CFAA	
O=C(c1cc2ccccc2oc1=O)N1CCc2ccccc21	311267	NDBBDCSNPPNLAW-UHFFFAOYSA-N	291.306	2.996	0	50	CFAA	
CCC(CC)NC(=O)c1cc(OC)cc(OC)c1	441142	RNCPKCRTVLOYJG-UHFFFAOYSA-N	251.326	2.622	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1)c1ccccc1F	452562	TVMPCZXXXFULAK-UHFFFAOYSA-N	274.320	2.953	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)NCc1cccnc1	476241	FBOKUDZDEPKMBC-OAHLLOKOSA-N	270.332	2.555	0	50	CFAA	
Cc1ccc(C)[n+](CCCC[n+]2cc(C)ccc2C)c1	2156589	NJUZSFLBYOOVRL-UHFFFAOYSA-N	270.420	2.976	0	50	CFAA	
COC(=O)C(C)(C)c1ccc(Br)cc1	2583568	JTYDXPPFLQSEAQ-UHFFFAOYSA-N	257.127	2.900	0	50	CFAA	in-vitro
CCc1ccc(-c2c(C)sc(N)c2C(N)=O)cc1	2584875	YAAHDNZEECRZQS-UHFFFAOYSA-N	260.362	2.967	0	50	CFAA	
O=C(NCCOc1ccccc1)c1ccccc1F	2870094	PPUYAAZGFJRVHV-UHFFFAOYSA-N	259.280	2.635	0	50	CFAA	
Cc1cc(NC(=O)CC[C@H]2COc3ccccc3O2)no1	2867295	GSZSCGSWMFGBPQ-NSHDSACASA-N	288.303	2.542	0	50	CFAA	
Cc1ccccc1-c1noc(-c2ccccc2C(N)=O)n1	2883693	VESPBFXOASKLTD-UHFFFAOYSA-N	279.299	2.811	0	50	CFAA	
CN(C)CCCNC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C	2899326	TWZZTFDWLZJSSG-MWLCHTKSSA-N	293.238	2.646	0	50	CFAA	
Cn1nccc1CN1CC[C@@H](c2ccccc2)CCC1=O	2356153699	RJCNFSFQUPHSIK-HNNXBMFYSA-N	283.375	2.716	0	50	CFAA	
COc1ccc(NC(=O)c2cc(C)on2)cc1Cl	3353005	GEAIBFNYHULXCU-UHFFFAOYSA-N	266.684	2.897	0	50	CFAA	
Cc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)o1	4484421	XKOMUQNYFFAEOZ-UHFFFAOYSA-N	287.315	2.786	0	50	CFAA	
COc1ccccc1CC(=O)NCCc1ccc(F)cc1	4673412	AWQAQMMQCQGIGI-UHFFFAOYSA-N	287.334	2.736	0	50	CFAA	biogenic
C[C@@H](c1ccccc1)n1c(CNC=O)nc2ccccc21	4809863	YILAIRAWALRISS-ZDUSSCGKSA-N	279.343	2.892	0	50	CFAA	
CCC(=O)c1cc(F)c(N2CCN(CC)CC2)cc1C	4998275	BCAAKVGFAMJCRJ-UHFFFAOYSA-N	278.371	2.869	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cccc(F)c1	6697764	QCZABUMUSYOOIU-GWCFXTLKSA-N	271.357	2.683	0	50	CFAA	
O=C(CCC1CCCC1)Nc1cccc(-c2nnn[nH]2)c1	6742694	PMPLXNSTAWODOK-UHFFFAOYSA-N	285.351	2.776	0	50	CFAA	
CCN(Cc1noc(CC(C)C)n1)C(=O)c1ccco1	55182903	GFCHZVSXHCFJNO-UHFFFAOYSA-N	277.324	2.523	0	50	CFAA	
Cc1nc(Cn2cc(Cl)cn2)n(-c2ccc(F)cc2)n1	65375149	LJNZHYQSNGJYIE-UHFFFAOYSA-N	291.717	2.613	0	50	CFAA	
C[C@H]1CN(CCCCOc2ccc(C=O)cc2)C[C@H](C)O1	20652819	YEPWQSPGZBBRCM-GJZGRUSLSA-N	291.391	2.767	0	50	CFAA	
C[C@@H](NCc1ccc(-n2cccn2)nc1)c1cccc(O)c1	252478730	ATXJAXOOTJZALP-CYBMUJFWSA-N	294.358	2.824	0	50	CFAA	
CC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1	25760576	ZSPLWPVOEOVISW-CQSZACIVSA-N	290.363	2.789	0	50	CFAA	
Cc1cccc2[nH]c([C@H]3CCCN(Cc4ncc[nH]4)C3)nc12	67841841	OJBRKXBWAQHBJP-ZDUSSCGKSA-N	295.390	2.974	0	50	CFAA	
COc1ccc(OC)c([C@H](O)[C@@H](C)NC(C)(C)C)c1	57211	TWUSDDMONZULSC-QMTHXVAHSA-N	267.369	2.514	0	50	CFAA	biogenic,in-man
CCC[C@@H]1C[C@H]1C(=O)N(CCOC)Cc1ccco1	359984502	MDMSBDTVSUFYHS-TZMCWYRMSA-N	265.353	2.691	0	50	CFAA	
CN(Cc1nc2ccccc2o1)C[C@@H]1CCc2nccn2C1	328635654	NNQYTOYXRGJKLD-ZDUSSCGKSA-N	296.374	2.719	0	50	CFAA	
C[C@H](CCn1cccn1)n1ccnc1-c1cccnc1	71762962	OZMJGZNPNALTOF-CYBMUJFWSA-N	267.336	2.793	0	50	CFAA	
CCN1CCC[C@@H](CN2CC(Oc3ccccc3F)C2)C1	215363877	FLMJWJKXXCIOPE-CQSZACIVSA-N	292.398	2.621	0	50	CFAA	
CC(=O)c1cc(CN(C)CCn2ccnc2C)cs1	215398104	SAJGOROSNQGFEW-UHFFFAOYSA-N	277.393	2.588	0	50	CFAA	
C[C@@H]1CCN(CC2CCCCCC2)CC[S@]1=O	335851601	CRLLIQSODGSHKZ-CXAGYDPISA-N	257.443	2.800	0	50	CFAA	
CCN(C)C(=O)c1ccc(N2C[C@H]3CC=CC[C@H]3C2)nc1	72161869	YJALLNOYDKFWNZ-GASCZTMLSA-N	285.391	2.576	0	50	CFAA	
O=C(Cc1cccc(C(F)F)c1)N1CC2(CCOCC2)C1	613343286	WMUDGRIBZQPTPN-UHFFFAOYSA-N	295.329	2.806	0	50	CFAA	
CCCSCCNC(=O)Nc1cnn(C(C)C)c1	426518327	NFZKEDRQFWAEFO-UHFFFAOYSA-N	270.402	2.729	0	50	CFAA	
CC(C)c1csc(CNC(=O)C23CCCN2CCC3)n1	290617458	WSFPGUXNMOPYKR-UHFFFAOYSA-N	293.436	2.511	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](c2ccc(N)cc2)C1	44135364	QUBNPUPUCMVUFI-LBPRGKRZSA-N	262.353	2.993	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)CCCc2ccc(F)cc2)C1	222485121	HBZBGOOCLOLCTJ-OAHLLOKOSA-N	279.355	2.786	0	50	CFAA	
Cc1cc([C@@H]2CN(C[C@H]3CCOC3)CCO2)ccc1F	334391922	WJUZHVWHEBGVAF-CJNGLKHVSA-N	279.355	2.544	0	50	CFAA	
CN(C)[C@H]1CCCN(Cc2cccc3ncsc23)C1	1232734067	UUAQETRQVRHTGO-ZDUSSCGKSA-N	275.421	2.822	0	50	CFAA	
CC(C)c1ncc(CN2CCCC3(CCOCC3)C2)cn1	97413406	ABPQTJWPUMHNKL-UHFFFAOYSA-N	289.423	2.993	0	50	CFAA	
Cc1cccc(Cn2nc(C)nc2C2CCOCC2)c1	97694613	BXLCORQVYLNNBQ-UHFFFAOYSA-N	271.364	2.837	0	50	CFAA	
CC[C@H](NC(=O)N1CCn2cncc2C1)c1cccs1	334988803	UWOYCLWMNPCBSE-LBPRGKRZSA-N	290.392	2.621	0	50	CFAA	
CCOc1cc(Cl)ccc1C(=O)N1CCCC1	183626280	BKFYFBUHMCHUDX-UHFFFAOYSA-N	253.729	2.975	0	50	CFAA	
CN(C)c1ccc([C@H](O)[C@H]2OC(=O)c3ccccc32)cc1	252499402	RZZYPSMTBNNKNJ-HOTGVXAUSA-N	283.327	2.698	0	50	CFAA	
Cc1ccc2c(c1)c(CN[C@@H]1CCCSC1)nn2C	534649926	SGEFAOQZMUBDKJ-GFCCVEGCSA-N	275.421	2.867	0	50	CFAA	
CC[C@H](C)Oc1cccc(CNC(=O)NCCF)c1	534662618	ZCIWWMPDGXBTNN-NSHDSACASA-N	268.332	2.633	0	50	CFAA	
O=C(Cc1ccc(O)c(Cl)c1)N1C[C@H]2CC[C@H]1C2	630798759	SWDKLNZPBHJZRE-QWRGUYRKSA-N	265.740	2.599	0	50	CFAA	
Cc1ccccc1CC1(NC(=O)[C@H]2CCCCN2C)CC1	299757658	LXRQTIANLBYIMC-MRXNPFEDSA-N	286.419	2.671	0	50	CFAA	
CC[C@H]1CN(Cc2ncc[nH]2)Cc2cc(OC)ccc2O1	299800838	WNOICHMPOKRPCD-ZDUSSCGKSA-N	287.363	2.592	0	50	CFAA	
CCCSc1ccc(NC(=O)CN2CCCC2=O)cc1	822995938	AJVAOAAPNBNJJO-UHFFFAOYSA-N	292.404	2.750	0	50	CFAA	
Cc1sc(C(=O)O)cc1NC(=O)C[C@H]1CCCCO1	585134553	YWTONWIJASWVIW-SECBINFHSA-N	283.349	2.652	0	50	CFAA	
O=C(NC[C@H](c1cccnc1)N1CCCCC1)c1ccoc1	670461229	GUWCYIPCPOLAKQ-MRXNPFEDSA-N	299.374	2.632	0	50	CFAA	
Cc1ncsc1CN1CCC[C@H](Cn2ccnc2C)C1	670461833	KBIHQTZPWGBSJJ-AWEZNQCLSA-N	290.436	2.869	0	50	CFAA	
COc1ccc(Cc2noc([C@@H](C)c3cnccn3)n2)cc1	952877017	KMIDGKCEVCMYIE-NSHDSACASA-N	296.330	2.611	0	50	CFAA	
Cn1cncc1[C@H]1C[C@H](NC/C=C/c2ccccc2)CCO1	275420909	DRMZSAFMADPQAQ-ODEKCMFZSA-N	297.402	2.943	0	50	CFAA	
CC(C)CC[C@H]1CCC[C@H]1NCCCN1CCOCC1	170669128	VKBMUELRTGUGJH-IAGOWNOFSA-N	282.472	2.903	0	50	CFAA	
C[C@H](N[C@H]1CCSC1)[C@@H]1CCCN(C2CCC2)C1	221772864	BWUXZJWQECJIGD-MJBXVCDLSA-N	268.470	2.735	0	50	CFAA	
O=C(Nc1ccc(F)nc1)c1ncccc1Br	194965120	VNPJUOILYXENDU-UHFFFAOYSA-N	296.099	2.631	0	50	CFAA	
Cc1ccc([C@@H](NC[C@@]2(O)CCOC2)C2CCCC2)o1	578348327	FSIBUBUPVZLLMP-HOTGVXAUSA-N	279.380	2.560	0	50	CFAA	
CCCCn1nc(C)cc1NC(=O)c1oc(C)nc1C	1529172078	HCPMYKMEUGXYPY-UHFFFAOYSA-N	276.340	2.849	0	50	CFAA	
COc1ccc(CN(C)Cc2nnc(C)o2)cc1Cl	412033255	CQJQSQYHUXBXGA-UHFFFAOYSA-N	281.743	2.672	0	50	CFAA	
C[C@H]1OCCN(Cc2ccc(Cl)c(F)c2)[C@@H]1C(=N)O	334231078	TUVBOXZKSYIYJY-PELKAZGASA-N	286.734	2.604	0	50	CFAA	
CCOCC(C)(C)NC(=O)c1cccc2c1CCC2	355126738	DFNPSGDBIALSSJ-UHFFFAOYSA-N	261.365	2.720	0	50	CFAA	
Cc1nonc1CC(=O)N1c2ccc(Cl)cc2C[C@H]1C	1615552399	NIFRQHCNYBIREB-MRVPVSSYSA-N	291.738	2.552	0	50	CFAA	
O=C(N[C@H]1CCCN(CCc2ccccc2)C1)c1ccoc1	12226236	TUFSJEQFHLWOCQ-KRWDZBQOSA-N	298.386	2.717	0	50	CFAA	
COCCC(=O)N1CCC[C@@H](CCc2ccccc2)C1	12385170	KCMUNDLXFYKQPE-INIZCTEOSA-N	275.392	2.894	0	50	CFAA	
C[C@H]1C[C@H](C)CN(CCOc2ccc(C=O)cc2)C1	9261282	RAKUMOBFTRTYFN-KBPBESRZSA-N	261.365	2.856	0	50	CFAA	in-vitro
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)c1ccc2ccccc2n1	397003103	FWAZFOAYVHEBLK-AAEUAGOBSA-N	298.342	2.560	0	50	CFAA	
O=C(COc1cccc(Cl)c1)NC1CCCC1	5568754	LWNDSOSBPXSVJI-UHFFFAOYSA-N	253.729	2.778	0	50	CFAA	
O=C(NCc1nnc(C2CC2)o1)c1ccsc1C(F)F	935483717	YWFVDFRQMPQAGX-UHFFFAOYSA-N	299.302	2.876	0	50	CFAA	
C[C@@H]1CCc2sc(C(=O)NC[C@@H]3CCCO3)cc2C1	13331187	FNFJHNKASSAHNU-PWSUYJOCSA-N	279.405	2.782	0	50	CFAA	
Cn1cnc2nc(-c3cc(Cl)c(O)cc3F)ncc21	2100557148	OBTQPKHVAIISGG-UHFFFAOYSA-N	278.674	2.528	0	50	CFAA	
Cc1ccc(NC(=O)c2ccccc2-n2nccn2)cc1F	2325868748	JBJFRUCTMSTIJP-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
CC(=O)c1sc(C(C)(C)C)cc1NC(=O)/C=C/C(=O)O	82602	RFDXNTPEFDOROE-AATRIKPKSA-N	295.360	2.828	0	50	CFAA	
COc1ccc(NC(=O)Cc2cccs2)c(OC)c1	30448	KPWQFSVOLUBDCR-UHFFFAOYSA-N	277.345	2.947	0	50	CFAA	
Cc1cc(C)c(C(=O)Nc2ccccc2C(N)=O)c(C)c1	116297	JJMXCTWZIJBSFR-UHFFFAOYSA-N	282.343	2.963	0	50	CFAA	
O=C(NCC1(c2ccccc2)CCOCC1)c1ccco1	209561	KATOHPSHWRZDAD-UHFFFAOYSA-N	285.343	2.758	0	50	CFAA	
COc1ccccc1CNC(=O)c1cccc(C)c1	210701	SHVJTFYXLJGECN-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	biogenic
Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2	1075858	GPGKLDZOHOVEIY-UHFFFAOYSA-N	289.718	2.924	0	50	CFAA	
Cc1ccccc1N[C@@H]1CC(=O)N(c2ccccc2)C1=O	1472493	GUASWPVWOBOQQU-OAHLLOKOSA-N	280.327	2.739	0	50	CFAA	
CCCCc1nnc2n1[C@@H](CC(C)C)C(=O)N(CC)C2	2356154193	MCIFDDAAUOMOLG-LBPRGKRZSA-N	278.400	2.570	0	50	CFAA	
COC(=O)c1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1	8232216	LFQHNVVXGCKSRT-UHFFFAOYSA-N	297.310	2.928	0	50	CFAA	
Cc1noc(C)c1CCC(=O)N1CCC[C@H]1c1ccccn1	55523149	LOWLFCUATCGZFP-INIZCTEOSA-N	299.374	2.983	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100796766	VPTSPCQPEXENCW-NUZBWSBOSA-N	291.322	2.820	0	50	CFAA	
COc1c(C)cnc(CN(C)C(=O)c2ccoc2C)c1C	58958303	FEBDRQVMYQBVRJ-UHFFFAOYSA-N	288.347	2.881	0	50	CFAA	
COc1ccc(-c2cnc3n[nH]nc3c2)c2ccc(C)nc12	67757540	BUXLXVURSXMFRL-UHFFFAOYSA-N	291.314	2.885	0	50	CFAA	
CC1(C)CNC(=O)c2nc(CC3=CCCCC3)[nH]c2C1	65371684	OQQLQEORMLAQJL-UHFFFAOYSA-N	273.380	2.765	0	50	CFAA	
Cc1cc(CC(=O)N(C)Cc2cccc3cnccc23)on1	20601844	KXBNJMHLUHCLOW-UHFFFAOYSA-N	295.342	2.732	0	50	CFAA	
O=C(NCCCc1nc2cc(F)ccc2[nH]1)c1ccoc1	20905794	XQQZEOZKJMLHFK-UHFFFAOYSA-N	287.294	2.658	0	50	CFAA	
CCCC(=O)N1CCC[C@H](C(=O)Nc2ccsc2)C1	118677416	WPLPWXMMXDBLLT-NSHDSACASA-N	280.393	2.725	0	50	CFAA	
CCCN(CC1=CCCN(C)C1)C(=O)C1CCCC1	67641688	GRURROPEXHKOPZ-UHFFFAOYSA-N	264.413	2.677	0	50	CFAA	
c1ccc(CCc2n[nH]c(CCN3CCCCC3)n2)cc1	65382230	DBIZXHVHZMRQMQ-UHFFFAOYSA-N	284.407	2.618	0	50	CFAA	
CC(C)[C@H](NC1CSCCSC1)c1nccn1C	67894427	PYQOBTOEEFPWDT-LBPRGKRZSA-N	285.482	2.555	0	50	CFAA	
Cc1ncsc1CCN(C)C(=O)c1cc(C(C)C)no1	67855781	RTXUHNJRYJZMBD-UHFFFAOYSA-N	293.392	2.878	0	50	CFAA	
Cc1cc(C(F)F)nn1Cc1n[nH]c(=S)n1C1CC1	2537554	XKHBRGUAGSEAQX-UHFFFAOYSA-N	285.323	2.766	0	50	CFAA	
CC(C)(C)OCCN1[C@H]2CC[C@H]1[C@H](C(=O)OC(C)(C)C)C2	253431215	UJLKXSGWEYUODU-MJBXVCDLSA-N	297.439	2.996	0	50	CFAA	
CC[C@]1(O)CCCN(c2nc(C)cc(C3CCC3)n2)C1	71479418	YTEOWSXGRBOJSA-INIZCTEOSA-N	275.396	2.794	0	50	CFAA	
C[C@H]1CCCC[C@@H]1CCNc1nc[nH]c2ncnc1-2	358223583	MQARTNUOLCMTDC-WDEREUQCSA-N	259.357	2.933	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C)c2cccnc12	174053706	WWGXZRJOBSKXJT-LBPRGKRZSA-N	290.388	2.716	0	50	CFAA	
Cc1cc(C)c2c(O)nn([C@@H]3C[C@@H](C)N(C)C[C@H]3C)c2n1	36383737	DNSOMCZSWHTTIF-RAIGVLPGSA-N	288.395	2.655	0	50	CFAA	
CN1Cc2ccccc2[C@H](Nc2ccnc3c2cnn3C)C1	376410472	WHGNPIJBZJZIFH-MRXNPFEDSA-N	293.374	2.567	0	50	CFAA	
CCc1nc(CNC(=O)c2cccn2C2CC2)cs1	181652544	VLURMMFJNUQTFE-UHFFFAOYSA-N	275.377	2.772	0	50	CFAA	
CSc1ncc(CN(C)CC[C@H]2CCCCO2)cn1	216149361	FBWQSGKRXROVLS-CYBMUJFWSA-N	281.425	2.590	0	50	CFAA	
C[C@@H](NC(=O)C1(C)CCC1)c1ccc(OCC(=O)O)cc1	262938834	GMPASWKAKIURNK-LLVKDONJSA-N	291.347	2.517	0	50	CFAA	
Fc1ccc(-c2ccc(-c3cncnc3)nn2)cc1	426521468	PCSMUDDFZSSBBZ-UHFFFAOYSA-N	252.252	2.740	0	50	CFAA	
CCCCc1nc(CN2CCCC[C@@H](N)C2)c(Cl)[nH]1	82133563	NEQKQZLWKDSXMP-LLVKDONJSA-N	284.835	2.719	0	50	CFAA	
CN(C)[C@H]1CCCCN(C2Cc3ccccc3C2)C1	82138987	WMPZIQPKRUITFL-INIZCTEOSA-N	258.409	2.570	0	50	CFAA	
COc1ccc(F)c(-c2ccc(C(N)=O)s2)c1	96132023	GMTFIZBLRJTLTG-UHFFFAOYSA-N	251.282	2.662	0	50	CFAA	
OCc1cccc(C[C@H]2CCN(Cc3cccnc3)C2)c1	91665764	LOPIGOYPJRIOKD-MRXNPFEDSA-N	282.387	2.639	0	50	CFAA	
O=c1cc(CN2CCC(F)(F)CC2)[nH]c2c(F)cccc12	92038801	GRWVLMITPUTFLP-UHFFFAOYSA-N	296.292	2.898	0	50	CFAA	
Cc1ccc(F)cc1CN1CCC[C@H](Cn2ccnn2)C1	180285461	ZLCDMMUNBFIZSD-AWEZNQCLSA-N	288.370	2.638	0	50	CFAA	
COc1ccc(-c2cccc([C@H](C)O)n2)c(OC)c1OC	96164620	IPGPEBQSDNUXLX-JTQLQIEISA-N	289.331	2.828	0	50	CFAA	
CCc1cc(C(=O)N2CCC[C@@H]2c2ccco2)cc(=O)[nH]1	97307581	VCWQIXKXHCOPBW-CYBMUJFWSA-N	286.331	2.508	0	50	CFAA	
CC[C@@H](NC(=O)Nc1cccnc1F)c1nc(C)c[nH]1	96167148	GMAAZIYZFLHHCO-SECBINFHSA-N	277.303	2.525	0	50	CFAA	
O=C(c1ccccn1)[C@@H]1CCCN(C2CCSCC2)C1	244866585	VYPYKXXQIWFIHW-CYBMUJFWSA-N	290.432	2.872	0	50	CFAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1cnc[nH]1	263719301	WKMCWMRLNRRRBW-LBPRGKRZSA-N	271.364	2.896	0	50	CFAA	
CN(CCc1ccccc1)C(=O)c1ccc2ccn(C)c2n1	1940194924	CMYGPCBUOWLPTN-UHFFFAOYSA-N	293.370	2.888	0	50	CFAA	
C[C@H]1CCC(=O)C[C@@H]1n1cc(Br)cn1	725362769	WDXHZAMEZKAWDP-XVKPBYJWSA-N	257.131	2.576	0	50	CFAA	
O=C(N[C@@H](c1ccc(F)cc1)c1ncc[nH]1)OC1CCC1	585135151	ZXFSGBKPFFFIAP-ZDUSSCGKSA-N	289.310	2.917	0	50	CFAA	
CCCn1cc(C(=O)N2CCOc3ccccc3C2)c(C)n1	823031300	LEJSURTZWONHDX-UHFFFAOYSA-N	299.374	2.636	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@]1(C(C)(C)C)CCNC1	584879973	RJIHHCAFVXGKLC-CQSZACIVSA-N	256.390	2.537	0	50	CFAA	
Cc1c(CN(C)C(=O)C2CCOCC2)[nH]c2ccccc12	584901151	HEDXTQIKHOGFBV-UHFFFAOYSA-N	286.375	2.861	0	50	CFAA	
CC(C)C1CCC(NC(=O)/C=C/CN2CCCC2)CC1	1875338444	YHMPRXNOLQIGAZ-AATRIKPKSA-N	278.440	2.969	0	50	CFAA	
C=CC(=O)N(Cc1cccc(C)c1C)[C@@H](C)C(OC)OC	1875382491	CXPKUOHTUAAPID-AWEZNQCLSA-N	291.391	2.825	0	50	CFAA	
CC(C)c1noc(CCc2cn3ccccc3n2)n1	19938897	WQMKRLDDQXALPO-UHFFFAOYSA-N	256.309	2.626	0	50	CFAA	
c1ncc(CNCc2ccc3c(n2)CCCC3)s1	277771515	TYHINQRHNNYKTF-UHFFFAOYSA-N	259.378	2.707	0	50	CFAA	
c1cc(C2(NCCO[C@@H]3CCCCO3)CCC2)ccn1	585116269	OEPIBJFWXNLZDA-OAHLLOKOSA-N	276.380	2.594	0	50	CFAA	
COC(CCN1CCC(C(=O)c2ccccc2)CC1)OC	408525526	REZJNPOXCNMXPN-UHFFFAOYSA-N	291.391	2.590	0	50	CFAA	
Cc1nc([C@H]2CCCN2C(=O)Nc2cccnn2)cs1	189121797	MRUMBLFLROJZKG-LLVKDONJSA-N	289.364	2.611	0	50	CFAA	
C[C@H](Cc1ccc(NC(=O)c2cccn2C)cc1)C(=O)O	191386541	CWVOEYYDYQJUSE-LLVKDONJSA-N	286.331	2.541	0	50	CFAA	
Cc1cc(C)c2c(c1)N(C(=O)CCc1cncn1C)CCC2	192206024	ROOAMDQHLDZNGQ-UHFFFAOYSA-N	297.402	2.949	0	50	CFAA	
c1nc(N2CCC[C@@H](C3CCC3)C2)c2cc[nH]c2n1	664563860	ACQXVQZRHXOWQZ-GFCCVEGCSA-N	256.353	2.974	0	50	CFAA	
Cc1cnc(N[C@@H](C)Cc2cccs2)nc1N(C)C	1529115178	YWRYZKAAZWBZSR-NSHDSACASA-N	276.409	2.956	0	50	CFAA	
CNc1nccnc1-c1cnc2cc(F)ccc2c1	1875246729	LNPTYLKQZRMLEX-UHFFFAOYSA-N	254.268	2.873	0	50	CFAA	
COc1cccc(CCCN[C@]23CCC[C@@H]2NCC3)c1	1616041090	KAMUGPUKEUXUAR-IRXDYDNUSA-N	274.408	2.502	0	50	CFAA	
Cc1c(-n2ccnc2[C@@H]2CCOC2)cc2nc[nH]c2c1C	1775980573	CYGMWIGYTRLPPT-GFCCVEGCSA-N	282.347	2.869	0	50	CFAA	
Cc1nc2ccc(-n3ccnc3-c3[nH]cnc3C)cc2[nH]1	1772812387	HJUYZFBKYVFJIG-UHFFFAOYSA-N	278.319	2.756	0	50	CFAA	
COc1ccc(CCNC(=O)COc2cccc(C)c2)cc1	5548427	DFSCINDZRYKMFJ-UHFFFAOYSA-N	299.370	2.741	0	50	CFAA	
CCc1c(C(=O)NC2CCCCC2)nnn1-c1ccccc1	19812616	MZJGRUAQAZKFGX-UHFFFAOYSA-N	298.390	2.892	0	50	CFAA	
CCN(CC)C(=O)[C@H]1C[C@]12CCOc1ccc(OC)cc12	1857529844	ZKZASHSIPLSUGM-PBHICJAKSA-N	289.375	2.604	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1ccncc1Cl)C2	1857697113	VVBNNYGRDKSKFU-UHFFFAOYSA-N	273.723	2.594	0	50	CFAA	
c1ccc2c(c1)CC[C@@H](CNc1nc[nH]c3ncnc1-3)C2	581142944	RJRIZMBMFUFVHN-LLVKDONJSA-N	279.347	2.522	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)c1cccc2c1CCCCC2	911852074	MPCGUOYOOGICJV-AWEZNQCLSA-N	272.392	2.519	0	50	CFAA	
Cc1noc(-c2ccccc2NC(=O)c2ccco2)n1	22461410	DBJDDDJNUHIOFU-UHFFFAOYSA-N	269.260	2.890	0	50	CFAA	
CCn1ccnc1CN1CCn2c(Cl)ccc2[C@@H]1C	252537538	LNMMECFTBJCKKD-NSHDSACASA-N	278.787	2.935	0	50	CFAA	
COc1cccc(NC(=O)N(C)[C@@H](CO)C(C)(C)C)c1	153088138	HDGUVHMSZXWDGK-ZDUSSCGKSA-N	280.368	2.566	0	50	CFAA	
Cc1ccc(NC(=O)N2CC[C@H](O)[C@@H](C)C2)cc1Cl	167011033	XNUJZJHSPJSEJS-GWCFXTLKSA-N	282.771	2.883	0	50	CFAA	
Cc1n[nH]c(=NCC[C@H]2CCCOC2)c2ccccc12	534629959	HYHRPIYYBQAUBR-CYBMUJFWSA-N	271.364	2.589	0	50	CFAA	
Cc1cnc(Nc2cccc([C@H](C)O)c2)nc1N(C)C	2100548356	YRLNTOYICBYXTM-NSHDSACASA-N	272.352	2.648	0	50	CFAA	
CC(C)(C)C1=NS(=O)(=O)c2c(C=O)ccc(Cl)c21	337155	DVEXIUCASZXBDX-UHFFFAOYSA-N	285.752	2.690	0	50	CFAA	
CC(C)N(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)C(C)C	200051	SJAREKSEVBZWPM-VXGBXAGGSA-N	255.358	2.523	0	50	CFAA	
O=C(CSC(=S)N1CCCC1)c1ccccc1	237313	HAJRIONYMDQAKD-UHFFFAOYSA-N	265.403	2.983	0	50	CFAA	
COc1ccc(CCNC(=O)Cc2ccccc2)cc1	272792	OYRXTJPIZZQKMB-UHFFFAOYSA-N	269.344	2.597	0	50	CFAA	
COc1ccc(C)cc1NC(=O)c1ccc2c(c1)OCO2	303893	RYKUEZNGMWDACB-UHFFFAOYSA-N	285.299	2.985	0	50	CFAA	
Cc1cc(C)cc(C(=O)NCc2ccc3c(c2)OCO3)c1	496732	CXKWLBDXIJQYRM-UHFFFAOYSA-N	283.327	2.962	0	50	CFAA	
O=S(=O)(c1cc(Cl)ccc1Cl)C(F)F	2161949	KZDOURCEJFIMHT-UHFFFAOYSA-N	261.076	2.990	0	50	CFAA	
O=C(NCc1ccccc1)C(=O)Nc1ccc(Cl)cc1	2892414	YXSBJVJDAAFTMN-UHFFFAOYSA-N	288.734	2.595	0	50	CFAA	
Cc1ccc(C)c(OCCCCCCNCCO)c1	2901787	FZMPWVFTAYEMEV-UHFFFAOYSA-N	265.397	2.825	0	50	CFAA	
COc1cc(NC(=O)CC(C)C)cc(OC)c1OC	4740671	OIVIMIHEYIAEDW-UHFFFAOYSA-N	267.325	2.697	0	50	CFAA	
CC(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1	7917646	JNYVDVOOYWTSJR-NSHDSACASA-N	280.755	2.537	0	50	CFAA	
CSc1ccc2c(C)cc(NCCNC(C)=O)nc2c1	55088220	ISPQTKYNGISAET-UHFFFAOYSA-N	289.404	2.813	0	50	CFAA	
Cc1nc(N2CCC[C@H]2C(=O)O)c2oc3ccccc3c2n1	55565668	IQYLWHVFXDOCMW-NSHDSACASA-N	297.314	2.738	0	50	CFAA	
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC(C)(C)C	2781833	RPMQZCHVXQRGHL-UHFFFAOYSA-N	283.681	2.621	0	50	CFAA	
O=C(/C=C/c1ccccc1F)NC(=O)c1ccccc1	25580111	NDELPLUHROFREA-ZHACJKMWSA-N	269.275	2.796	0	50	CFAA	
COc1ccc(Cl)cc1CN[C@H]1CN2CCC1CC2	20477267	UXMSPKCUDAERMG-AWEZNQCLSA-N	280.799	2.532	0	50	CFAA	
COc1ccccc1CCCN[C@@H]1CCSC1	65495508	LUGQSNONBJCPEH-CYBMUJFWSA-N	251.395	2.723	0	50	CFAA	
Cc1nc[nH]c1CN(C)Cc1ccccc1-n1cccn1	65396570	AZGRGGOXSTWGTB-UHFFFAOYSA-N	281.363	2.536	0	50	CFAA	
COc1cc(OC)cc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c1	22023015	NMEBYIBYZUPXFM-YESZJQIVSA-N	291.391	2.660	0	50	CFAA	
Cc1ccc(CN(C)C)cc1NCc1ccc(CO)o1	151992045	IBOSICSZWMVPGD-UHFFFAOYSA-N	274.364	2.754	0	50	CFAA	
O=C(Cc1ccccc1F)Nc1cnn(CC2CC2)c1	173376544	KLGHQFCVQQNZBT-UHFFFAOYSA-N	273.311	2.613	0	50	CFAA	
CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1	1391017	IMCVPHRDALQWTJ-UHFFFAOYSA-N	297.141	2.912	0	50	CFAA	in-vitro
Cc1cc(-c2nc3c4c(C)c(C)sc4ncn3n2)n(C)n1	2808002	RRMVXGIUSVCTOW-UHFFFAOYSA-N	298.375	2.665	0	50	CFAA	
COc1ccc2c(c1)N(C(=O)[C@H]1Cc3ccccc31)CCO2	362115356	XOWIXKXTOMXUIZ-HNNXBMFYSA-N	295.338	2.761	0	50	CFAA	
Cc1sccc1CC(=O)NC1(C(=N)O)CCCCC1	330997016	UFNUYNJBYNLQIZ-UHFFFAOYSA-N	280.393	2.953	0	50	CFAA	
COC1(C(=O)N[C@@H](C)c2ccc(Br)cc2)CC1	606444282	RPDUHWJQBMIYDR-VIFPVBQESA-N	298.180	2.805	0	50	CFAA	
CCc1ccc(CC(=O)NCc2cccnc2)cc1	71375412	GHPYXKPUYCRJIF-UHFFFAOYSA-N	254.333	2.503	0	50	CFAA	
C[C@H](Nc1cc(Cl)c2cc[nH]c2n1)c1nnc(N)s1	72151379	CZXNYNPFNWTBFP-YFKPBYRVSA-N	294.771	2.823	0	50	CFAA	
Cc1cc(C(=O)NC[C@H](C)n2nc(C)cc2C)cc(C)n1	215376585	ISSFXFINEUODSS-AWEZNQCLSA-N	286.379	2.503	0	50	CFAA	
c1cc(-c2nccn2Cc2cc(C3CC3)on2)ccn1	77440631	VTSTXSOBYHBADS-UHFFFAOYSA-N	266.304	2.859	0	50	CFAA	
Cc1n[nH]c2c1[C@@H](c1ccc(OC(C)C)cc1)CC(=O)N2	35171086	DVYVTKARMFHYQX-CYBMUJFWSA-N	285.347	2.979	0	50	CFAA	
O=Cc1ccc(CNC(=O)OCc2ccccc2)cc1	74938136	LUFPPIONGKGDDS-UHFFFAOYSA-N	269.300	2.926	0	50	CFAA	
CC(C)(C)NC(=O)N1CCC2(CCC(O)CC2)CC1	335263692	GJAOQYZWECRYSS-UHFFFAOYSA-N	268.401	2.512	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCCCCNCCN	39960864	MVSNQHRXKPFHBP-CQSZACIVSA-N	264.413	2.907	0	50	CFAA	
COCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl	221768692	MEJYRKDMUBEAFI-UHFFFAOYSA-N	298.575	2.622	0	50	CFAA	
CCCOc1ccccc1CCNC(=O)[C@@H]1CC12CC2	426593588	GEKHCNUDMKBERT-AWEZNQCLSA-N	273.376	2.934	0	50	CFAA	
O=C(O)CC1(NC(=O)[C@@H]2CC=CCC2)CCCCC1	84146661	WNYHRSJHAMKDBF-GFCCVEGCSA-N	265.353	2.637	0	50	CFAA	
CC[C@@H](NC(=O)c1cc(=O)c(OC)co1)c1cccs1	336946364	OHRAGJZQVQCSJT-SECBINFHSA-N	293.344	2.591	0	50	CFAA	
Cc1ccc2ncccc2c1CN1CCCC[C@H]1CC(N)=O	97334262	ZIMNBVNASPGQEL-AWEZNQCLSA-N	297.402	2.773	0	50	CFAA	
CC(C)c1cc(N(C)CCN(C)C2CCCC2)ncn1	95375993	WMVTZMRQRIYESU-UHFFFAOYSA-N	276.428	2.911	0	50	CFAA	
O=Cc1nc(C(F)(F)F)ccc1Br	238569461	XKIONEGPNSCOEG-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
Clc1cccc(Br)c1CN1CCOCC1	261494180	RNSIGFBNUOZUSB-UHFFFAOYSA-N	290.588	2.935	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCCc1ccccc1	2746537	OTOAONYPFKALKV-HUUCEWRRSA-N	289.375	2.626	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)CC1(C)C	218758384	HSRAUAJAJOJIDP-JTQLQIEISA-N	271.357	2.887	0	50	CFAA	
C[C@@H](Cc1ccsc1)n1cnc2cccnc2c1=O	584903144	LIBLXUJZCZBINE-JTQLQIEISA-N	271.345	2.657	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cc3n(c2)CCC3)on1	1875310279	LHDNRXYUEGUFHX-AWEZNQCLSA-N	285.347	2.708	0	50	CFAA	
O=C(n1cc2c(n1)CCCN2)C1(C(F)F)CCCC1	888096304	SKAITCYNYHNUIQ-UHFFFAOYSA-N	269.295	2.707	0	50	CFAA	
CC(C)[C@H]1CN(C(=O)c2ccc3cc[nH]c3c2)C[C@@H]1N(C)C	1565507552	PPHIBYSSSLSGJO-WBVHZDCISA-N	299.418	2.826	0	50	CFAA	
O=Cc1c(Br)cccc1N1CCCC1	85477266	IAKLFSBFDYBQIJ-UHFFFAOYSA-N	254.127	2.862	0	50	CFAA	in-vitro
Cc1cc(C(=O)N[C@@](C)(CO)C2CC2)ccc1Cl	170055534	FMUJMTWFIMBXIG-AWEZNQCLSA-N	267.756	2.539	0	50	CFAA	
CCC(CC)(CC)S(=O)(=O)[C@@H](C)C(=O)NC(C)(C)C	170614029	ZWZCNLZDABSHRY-NSHDSACASA-N	291.457	2.673	0	50	CFAA	
C[C@H](CC(=O)N[C@@H]1CCCC[C@H]1O)c1ccc(F)cc1F	187131764	OZBYZCGWTCHICY-VCTAVGKDSA-N	297.345	2.878	0	50	CFAA	
C[C@H]1CN(c2cnc3cc(F)c(F)cc3n2)[C@@H](C)CO1	225424719	HKQPDLNTDNTDTB-IUCAKERBSA-N	279.290	2.522	0	50	CFAA	
Cc1nc(C)c(C)c(N2CC[C@]3(CNc4ccccc43)C2)n1	683458246	FKURTTAHWGFPIE-SFHVURJKSA-N	294.402	2.975	0	50	CFAA	
COc1ccccc1C1CCN(CCc2nccn2C)CC1	1506398140	LWJWXVFPKJHRRK-UHFFFAOYSA-N	299.418	2.851	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1cccc(Cl)c1	145630640	COXGMHOTCMIWCZ-RBJBARPLSA-N	291.734	2.801	0	50	CFAA	
CC(C)c1csc([C@@H]2CCCN(CC(=O)O)C2)n1	236812472	CFKWXRCIDZKQPX-SNVBAGLBSA-N	268.382	2.531	0	50	CFAA	
CC1(C)C(=O)OC2(OC1=O)c1ccccc1-c1ccccc12	1565504933	UFHINYVCUGACPJ-UHFFFAOYSA-N	294.306	2.994	0	50	CFAA	
Cc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	5010330	APWHYIPFRFZGGK-SJORKVTESA-N	294.398	2.776	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNc2ccc(F)cc2C1	12648521	XOWTYCCSUQXXJG-UHFFFAOYSA-N	266.316	2.988	0	50	CFAA	
O=C(NCc1cccnc1)c1ccc(Cl)cc1F	14283022	UJTAXAWKBKSRAT-UHFFFAOYSA-N	264.687	2.804	0	50	CFAA	
CC(C)[C@@H](Nc1ccc(Br)cn1)n1cncn1	19299961	YXEFSROQGAFLFY-NSHDSACASA-N	296.172	2.702	0	50	CFAA	
Cc1nc(CC(=O)Nc2nccc3cccnc23)cs1	1875247857	QYOZINLHDXXAFK-UHFFFAOYSA-N	284.344	2.576	0	50	CFAA	
Cc1ccccc1NC(=O)CNC(=O)C1CCCCC1	6673209	MSKFURMQOFYMMF-UHFFFAOYSA-N	274.364	2.630	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)N1CCC[C@@H]1c1cccnc1	331461343	BJGKFMVRYHAVBP-CQSZACIVSA-N	299.378	2.801	0	50	CFAA	
CC(C)Oc1ccc(C(=O)N[C@H]2CC=CCC2)cn1	265424275	BQXZCGGBPWAUEP-ZDUSSCGKSA-N	260.337	2.707	0	50	CFAA	
CC[C@H](NCc1ccc(Br)o1)[C@H]1CCOC1	225475352	XFTWNZCWFWZDAM-ONGXEEELSA-N	288.185	2.947	0	50	CFAA	
CC(C)C(CNC[C@@H]1CCn2ccnc2C1)C(C)C	253416461	DTPCWOPGJVFRNI-CQSZACIVSA-N	263.429	2.963	0	50	CFAA	
O=C(O)/C=C\C(=O)Nc1ccc(-c2ccccc2)cc1	29589797	VBPLXBPDWJLQFZ-KHPPLWFESA-N	267.284	2.933	0	50	CFAA	
COc1ccccc1C1CCN(C[C@@H]2CCOC2)CC1	200415621	KSBUFPOYFRNOMA-AWEZNQCLSA-N	275.392	2.911	0	50	CFAA	
O=C(COc1ccsc1)O[C@@H]1C[C@H]2C[C@H]1C[C@@H]2F	2325779864	LUVJUMDYRURRMU-LLHIFLOGSA-N	270.325	2.807	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2ccc3ncccc3c2)on1	2325868986	UEASGNKIGIDJRP-UHFFFAOYSA-N	281.315	2.803	0	50	CFAA	
C[C@@H](NC(=O)C(=O)c1ccccc1)c1ccccc1	1707435	KCDFERKGOUXJDD-GFCCVEGCSA-N	253.301	2.747	0	50	CFAA	
Cc1cc2c(=O)n(CCOc3ccccc3)cnc2s1	1980217	URHGXGDNBNHFOF-UHFFFAOYSA-N	286.356	2.845	0	50	CFAA	
Cc1ccc(NC(=O)COc2ccccc2C=O)cc1	2767539	OUFZBTULKOLOAQ-UHFFFAOYSA-N	269.300	2.825	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)NCCC2=CCCCC2)c1	2964927	QXLLBUSSCFGBQS-UHFFFAOYSA-N	286.375	2.940	0	50	CFAA	
CC[C@]1(C(=O)Nc2ccc3[nH]c(C)cc3c2)CCCN1	134394709	FMNSZKYZCGBCGN-MRXNPFEDSA-N	271.364	2.947	0	50	CFAA	
CCCc1nnc2sc(-c3cccs3)nn12	6662997	KQTXQMBMTPVMNT-UHFFFAOYSA-N	250.352	2.867	0	50	CFAA	
CN(C)C[C@@H]1CCCCN1C(=O)c1cccc2ncccc12	114687279	NGFMPEXRNPBERG-AWEZNQCLSA-N	297.402	2.791	0	50	CFAA	
CC[C@H]1CCC=C1[C@@]1(O)C[C@H]2C=C[C@H]1C2(OC)OC	101002751	OTHLHDVSQDBATL-MXYBEHONSA-N	264.365	2.659	0	50	CFAA	
O=C(NC1CCCC1)N1CCN(c2ccc(F)cc2)CC1	9874316	UKHAVWRHSHAPFK-UHFFFAOYSA-N	291.370	2.600	0	50	CFAA	
CCCCN(CCCCO)C[C@@H]1CCCN(C(C)C)C1	20864276	QHAUDDBHXNALJV-KRWDZBQOSA-N	284.488	2.981	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2(CN(Cc3ccccc3)C2)C1	66339734	FRCCDRQRHLFSHZ-UHFFFAOYSA-N	288.391	2.739	0	50	CFAA	
COc1ccc(Cc2nc(-c3cccnc3)n[nH]2)cc1C	65420322	UHTMIKDXKBMBBI-UHFFFAOYSA-N	280.331	2.775	0	50	CFAA	
N[C@H]1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)C1	237925030	PWOJVMWJJGSWLP-YEZKRMTDSA-N	285.174	2.566	0	50	CFAA	
Cc1ccc(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	620633	LDLGJKBWGNYPLQ-CHWSQXEVSA-N	279.405	2.723	0	50	CFAA	
O=C1CC[C@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]12	210915669	MOKKTXDDVHSSBZ-UONOGXRCSA-N	273.332	2.624	0	50	CFAA	
COc1ccc(Cc2nc([C@@H]3CCCO3)no2)cc1F	332081409	LYKVJKQYQZNLJP-LBPRGKRZSA-N	278.283	2.660	0	50	CFAA	
CC(C)n1cc(CNC[C@H]2Oc3ccccc3[C@H]2C)nn1	365829564	BRSVTRNQPYCTQD-MLGOLLRUSA-N	286.379	2.513	0	50	CFAA	
CC[S@](=O)[C@@H]1CCCC[C@H]1NCc1csc(C)n1	241884864	SYKPMURMAYLKBA-VFVRVIDISA-N	286.466	2.621	0	50	CFAA	
COC[C@@H]1CCCCN(C(=O)N(C)C2CCCC2)C1	242324403	ZBAYTXGPWOBMFP-CYBMUJFWSA-N	268.401	2.729	0	50	CFAA	
Cc1ccc(C)c([C@@H]2CC(=O)Nc3c2c(C)nn3C)c1	72115727	GYBGKRDLLHEQMP-ZDUSSCGKSA-N	269.348	2.819	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCC[C@@]1(CO)Cc1ccccc1	377256647	LSAQKDVUKZXROI-SFHVURJKSA-N	298.386	2.533	0	50	CFAA	
Fc1cc2ncnc(NC[C@H]3CCCOC3)c2cc1F	174694986	BMDDWXKLRRZXQY-SECBINFHSA-N	279.290	2.747	0	50	CFAA	
COc1ccccc1OC[C@H](C)NC(=O)C1CCCC1	72117571	QPZSBPKAQLJYRA-LBPRGKRZSA-N	277.364	2.769	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2cc(C)n(C(C)C)c2C)C1	133237735	HVUJCCHNZHZPJR-AWEZNQCLSA-N	277.412	2.510	0	50	CFAA	
Cc1ccc(C(N)=O)cc1-c1ccnc2[nH]ccc12	72149208	KXAZJZRPBPMQNI-UHFFFAOYSA-N	251.289	2.637	0	50	CFAA	
CC[C@@H]1NCC[C@H]1C(=O)Nc1ccc(C)c(OC(F)F)c1	290005951	PWOBVJNTNDTCKD-NEPJUHHUSA-N	298.333	2.923	0	50	CFAA	
CN(C[C@H]1CCCN1C)c1ccnc2ccccc12	420645139	ZWSNNVJKIGAUAC-CYBMUJFWSA-N	255.365	2.765	0	50	CFAA	
Cc1ccc(-c2ccc(O)nc2)c(-n2cccn2)c1	426415676	VBXSIJWZKHLIOL-UHFFFAOYSA-N	251.289	2.948	0	50	CFAA	
CCn1ccnc1C(=O)N(C)CC1(c2ccccc2)CC1	293079588	YFGQUOOOFZLDOB-UHFFFAOYSA-N	283.375	2.707	0	50	CFAA	
CCc1nc(C)sc1CNC(=O)C(C)(C)N1CCCC1	426399209	KPRHOWYDCMCLEM-UHFFFAOYSA-N	295.452	2.505	0	50	CFAA	
N[C@@H]1CCCN(C2CCN(c3ccccc3Cl)CC2)C1	426494336	PCQMRZODOWZNMP-CYBMUJFWSA-N	293.842	2.732	0	50	CFAA	
CCCCn1ccnc1[C@H]1CCCN(c2ncccn2)C1	95521015	MFMMMQDZMDBGDG-AWEZNQCLSA-N	285.395	2.857	0	50	CFAA	
CCc1ccc(CN(C)Cc2n[nH]c(C)c2Cl)nc1	97463707	QOMUWYAQABCQLQ-UHFFFAOYSA-N	278.787	2.961	0	50	CFAA	
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(C)cc1	245298163	XPZXDWNLUBVHGP-DDHJSBNISA-N	285.343	2.545	0	50	CFAA	
CCc1nc(C)c(CNC(=O)N(C)CC(F)(F)F)s1	534574408	BDCLSOZSQHKCFM-UHFFFAOYSA-N	295.330	2.718	0	50	CFAA	
Nc1cn2cc(C(F)(F)F)nc2cc1Br	396142115	OYRBMQJESPTDFI-UHFFFAOYSA-N	280.047	2.698	0	50	CFAA	
CCOc1ccc(Cc2ncnn2CC(F)(F)F)cc1	823376618	CGHPXVPOUDDGNH-UHFFFAOYSA-N	285.269	2.830	0	50	CFAA	
CC(C)c1nc(=NCCCOC2CCCCC2)[nH]o1	584894431	NZPDZZZJDKFWCG-UHFFFAOYSA-N	267.373	2.766	0	50	CFAA	
CC[C@@H](NC(=O)c1cccc(N)n1)c1nc(C)c(C)s1	584900838	WNJUIIWRLVTBJD-SNVBAGLBSA-N	290.392	2.618	0	50	CFAA	
CC(=O)NCc1nc(C)nn1-c1ccc(Cl)c(Cl)c1	670443551	RTOJLHGTZAWQSR-UHFFFAOYSA-N	299.161	2.519	0	50	CFAA	
Cc1nn(C)cc1NC(=O)C1(c2ccccc2F)CC1	741195652	KTCWOYVAFNAUSX-UHFFFAOYSA-N	273.311	2.538	0	50	CFAA	
CCc1nc(C)c(CN2CCO[C@H](c3ccccc3)C2)[nH]1	952964847	BWOZBZOJUBVZLH-INIZCTEOSA-N	285.391	2.854	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)nc(C)n1	885598556	FXFBVISCZSIKLD-SNVBAGLBSA-N	283.331	2.669	0	50	CFAA	
CCn1nc(CC(C)C)nc1-c1c(Cl)cnn1C	952965493	POWAALHAMPPKHG-UHFFFAOYSA-N	267.764	2.550	0	50	CFAA	
Cc1nc(CNCc2ccc3c(c2)nc(C)n3C)n(C)c1C	952968023	JBIFZYNZKLDJSI-UHFFFAOYSA-N	297.406	2.522	0	50	CFAA	
Clc1cccc(-c2noc(CC[C@@H]3CCNC3)n2)c1	134611431	IIKFQLPAUQPNKU-SNVBAGLBSA-N	277.755	2.932	0	50	CFAA	
COc1nsc(CNc2ccccc2CO)c1Cl	1364612493	GGVLVOZDZRFEBE-UHFFFAOYSA-N	284.768	2.910	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)CC[C@H]2CCCN2C)C1	585132385	VMJRMCSWQLMAQO-CABCVRRESA-N	298.496	2.995	0	50	CFAA	
COc1cccc2cc([C@H](C)NC[C@H](C)[S@](C)=O)oc12	170065716	RIYGIZFKDOTZGR-MKXJDEKUSA-N	295.404	2.859	0	50	CFAA	
COC(CSc1ncc(-c2ccc(F)cc2)[nH]1)OC	170619148	UNPVMSWQHGJKRF-UHFFFAOYSA-N	282.340	2.927	0	50	CFAA	
Cn1ncc2c1CCCN(Cc1cc3cccnc3o1)C2	414475658	HWBUTOAQGBOXDQ-UHFFFAOYSA-N	282.347	2.510	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC[C@@](C)(c2ccccc2)C1	191419575	CYUWUPHNRVVTHL-GDBMZVCRSA-N	261.365	2.903	0	50	CFAA	
COc1cc(NC(=O)CCc2cnn(C)c2)ccc1Cl	194717119	QXCYLKVSQLQUSO-UHFFFAOYSA-N	293.754	2.653	0	50	CFAA	
Cc1ccc2oc(N3C[C@H](C)[C@@H](O)[C@H](C)C3)nc2c1	664350029	OLGVNUXPCMLZDF-YABSGUDNSA-N	260.337	2.589	0	50	CFAA	
O=C(N[C@@H]1CCCC[C@H]1F)c1cccc2oc(O)nc12	579257256	SBRVKIGTFCWBGD-NXEZZACHSA-N	278.283	2.544	0	50	CFAA	
Oc1nc2ccccc2cc1CN1CC[C@@H](O)CC12CCC2	579939943	JOLVDCFWLGVHAD-OAHLLOKOSA-N	298.386	2.820	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](c2nc(CC)cs2)C1	791363797	NOILSCAKXMDAPL-SNVBAGLBSA-N	250.367	2.598	0	50	CFAA	
Cc1noc(C)c1CC(=O)NCc1ccccc1Cl	19173425	NOUCMLMFPZRSSS-UHFFFAOYSA-N	278.739	2.804	0	50	CFAA	
COc1nc(N[C@H]2CCc3ccccc3C2)ncc1F	1704314134	PCYGNHOQQPINCU-LBPRGKRZSA-N	273.311	2.594	0	50	CFAA	
CCN(C(=O)c1ccn(CC(F)(F)F)n1)c1ccncc1	1857529410	QVPLCDRUJODMGB-UHFFFAOYSA-N	298.268	2.507	0	50	CFAA	
Cc1nocc1CNC1CCN(CC2CCCC2)CC1	339219248	IUXANWSJHMQIAH-UHFFFAOYSA-N	277.412	2.727	0	50	CFAA	
OCc1ccccc1OCCCCN1CCCCC1	16488587	SIONPQLRDMHSGS-UHFFFAOYSA-N	263.381	2.824	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccc(OCC)cc2)CC1	16580805	CDSPPGAPFDSLIX-UHFFFAOYSA-N	290.407	2.690	0	50	CFAA	
Nc1nnc(-c2ccccc2Br)s1	509548	QWRTXCXQYJBPPU-UHFFFAOYSA-N	256.128	2.550	0	50	CFAA	in-vitro
CC(C)[C@H]1N(C(=O)CCc2cncnc2)CC12CCCC2	457146583	PCGLELBFXDKIOK-MRXNPFEDSA-N	287.407	2.836	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2ccc(C)cc2)c1C1CC1	16648266	LPMFSGANWQOHRZ-UHFFFAOYSA-N	298.390	2.983	0	50	CFAA	
CCc1nnc(-c2ccc(NCc3nn(C)cc3C)cc2)o1	1657485196	UDJFZSFMTGZLDU-UHFFFAOYSA-N	297.362	2.953	0	50	CFAA	
Cc1coc(C(=O)N[C@@H](C(=O)O)c2cccc(C)c2C)c1	909799044	DFIMPRYWEKUNEE-CQSZACIVSA-N	287.315	2.761	0	50	CFAA	
Cn1cncc1CN[C@@H]1CCSc2c(F)cccc21	237942967	ODVJWGSSCWDPNK-CYBMUJFWSA-N	277.368	2.886	0	50	CFAA	
Cc1nnc(CN(C)Cc2nc3ccccc3o2)s1	271515998	GEQOJJOJYGKXDN-UHFFFAOYSA-N	274.349	2.620	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2cccc(F)c2Cl)[C@H]1CN	165352736	GJSXWXCGPZVBPZ-CABZTGNLSA-N	284.762	2.679	0	50	CFAA	
O=C(O)c1cnc(NCC[C@H]2CCCOC2)c(Cl)c1	530252758	QIFJPUQTNQODRM-SECBINFHSA-N	284.743	2.662	0	50	CFAA	
O=C([C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1CC[C@@H](O)[C@@H](F)C1	890688567	SCSYPFRCZOBKFT-SBJFKYEJSA-N	283.387	2.524	0	50	CFAA	
O=C(O)c1c(O)ccc(Cl)c1Br	258831285	JXMHGHHCQMVQGQ-UHFFFAOYSA-N	251.463	2.506	0	50	CFAA	
CN(C)c1ccc([C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1	92770	OCOKRJHSLFKSCE-ZDUSSCGKSA-N	289.375	2.972	0	50	CFAA	
Cc1cnc(Nc2ncnc3sccc23)nc1N(C)C	2100483927	RMONCZDIADIXAE-UHFFFAOYSA-N	286.364	2.599	0	50	CFAA	
CN(C)CCCN1C(=O)CS[C@H]1c1ccc(Cl)cc1	196387	UHOAIESFARWLTF-AWEZNQCLSA-N	298.839	2.866	0	50	CFAA	
O=C(O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O	265902	ZJWHYONKHNUCIU-UHFFFAOYSA-N	299.326	2.871	0	50	CFAA	
CCC(=O)Nc1ccc2[nH]c(C(F)(F)F)nc2c1	290887	FRIWIMPDXXTXTA-UHFFFAOYSA-N	257.215	2.930	0	50	CFAA	
C[C@@H](C(=O)c1ccccc1)S(=O)(=O)c1ccccc1	438274	LRPKMSDKSRIOQS-LBPRGKRZSA-N	274.341	2.732	0	50	CFAA	
CC(=O)COc1ccccc1OC(=O)c1ccccc1	2700236	CKLFCGYGRUSIBN-UHFFFAOYSA-N	270.284	2.874	0	50	CFAA	
CC(=O)N1CCC[C@@]12CCCN(c1ccc(C)cc1)C2=O	2356157207	FLXCBKMAQNIOPQ-QGZVFWFLSA-N	286.375	2.503	0	50	CFAA	
C[C@@H]1CCCN(C[C@H](O)COc2ccc(Cl)cc2)C1	4144218	OBVOCZTXJINSPD-OCCSQVGLSA-N	283.799	2.812	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CN(C)C[C@@H]1CC	102190438	VFVRCUAINDTTOF-BBRMVZONSA-N	261.365	2.807	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(F)c(F)c1	248127611	MGMSXILYKAOEJK-LSDHHAIUSA-N	294.345	2.664	0	50	CFAA	
c1cncc(-c2nn3c(-c4ccsc4)nnc3s2)c1	65356334	HDXOMNNRHUADHJ-UHFFFAOYSA-N	285.357	2.976	0	50	CFAA	
Cc1cccc([C@@H](C)N2CC[C@@H](CN3CCOCC3)C2)c1	229838797	MCELIRJKBGHNNR-SJORKVTESA-N	288.435	2.710	0	50	CFAA	
Cc1nnsc1C(=O)Nc1cccc2cccnc12	32554085	IKJKBYKBDSNRTO-UHFFFAOYSA-N	270.317	2.647	0	50	CFAA	
Cc1cc(C2CCC2)nc(NCC2CCOCC2)n1	71661754	PDNSPRCIOFOGGL-UHFFFAOYSA-N	261.369	2.891	0	50	CFAA	
CN(CCc1cnn(C)c1)Cc1c(Cl)cncc1Cl	215875505	MHNSPTBDIPDTCH-UHFFFAOYSA-N	299.205	2.796	0	50	CFAA	
O=C(COC(=O)c1ccc(O)cc1)c1ccc(F)cc1	1406406	VZLJQUBTBRABHC-UHFFFAOYSA-N	274.247	2.571	0	50	CFAA	
COCCCCc1noc(-c2ccn(-c3ccccc3)n2)n1	253418986	GFNIUCFJXZMQLN-UHFFFAOYSA-N	298.346	2.891	0	50	CFAA	
O=C(Nc1cc(C(F)(F)F)ccc1F)[C@H]1C[C@H]1C(=O)O	3135755	LRQMZKYMRFITJK-NKWVEPMBSA-N	291.200	2.504	0	50	CFAA	
Cc1ccc2c(c1)CN(C(=O)N[C@H]1CN(C3CC3)C[C@H]1C)C2	361551064	UMSWECZPKNAKIF-DYVFJYSZSA-N	299.418	2.503	0	50	CFAA	
CN1CC[C@H](N(C)Cc2ccc(CCC(C)(C)O)cc2)C1	72481488	WZJQKQHDZPBAIA-KRWDZBQOSA-N	290.451	2.526	0	50	CFAA	
Cc1cnccc1CNC(=O)CO[C@@H]1CCCC[C@@H]1C	331154779	KDMCUAXZCWCDNI-SWLSCSKDSA-N	276.380	2.602	0	50	CFAA	
c1cc(N2CCCC2)nc(Nc2ccc3c(c2)CCN3)n1	842272260	VPOHNDISXCRHRD-UHFFFAOYSA-N	281.363	2.788	0	50	CFAA	
CC[C@H](C)[C@H](C)N(C(=O)NC[C@H]1CCCO1)C1CC1	245411934	ZCQLIDXPKFZTNS-SGMGOOAPSA-N	268.401	2.774	0	50	CFAA	
CO[C@@H](CNC(=O)[C@@H]1CC12CCSCC2)C(C)(C)C	450008380	CBECIQIUXATZLQ-RYUDHWBXSA-N	285.453	2.697	0	50	CFAA	
CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2C	72115442	BLDICVUCLZTQST-GFCCVEGCSA-N	285.347	2.601	0	50	CFAA	
CCc1cc(Cn2ccnc2-c2ccnc(CC)n2)on1	71415652	MLCFFBDIJZVLPI-UHFFFAOYSA-N	283.335	2.501	0	50	CFAA	
CCc1cc(N[C@@H](CC)c2nc(C)no2)n2nccc2n1	72419740	FKPLBMGSHHRGOS-NSHDSACASA-N	286.339	2.546	0	50	CFAA	
CN1CCCC12CCN(C(=O)C1[C@@H]3CCCC[C@@H]13)CC2	336537046	DTYKJJJQNQEENG-ZIAGYGMSSA-N	276.424	2.509	0	50	CFAA	
Cc1ccc2c(c1)N(Cc1cncnc1)C[C@@H](C)O2	131249234	BGVYWYYRMQKAAX-GFCCVEGCSA-N	255.321	2.573	0	50	CFAA	
Cc1cc2[nH]ncc2cc1NC(=O)c1ccc(C)n1C	241515611	OGLWLJXBAFDZRP-UHFFFAOYSA-N	268.320	2.771	0	50	CFAA	
CCOc1cccc(NS(=O)(=O)c2cccs2)c1	48655820	VQSYPHAHXGCQJR-UHFFFAOYSA-N	283.374	2.948	0	50	CFAA	
Cc1[nH]nc(C(=O)N2CCCCCCC2)c1Cl	426689891	QBKOUBUYWRUOCF-UHFFFAOYSA-N	255.749	2.778	0	50	CFAA	
Cc1nc(-c2ccc([C@@H](C)N(C)C)cc2)c2cnn(C)c2n1	426533930	DOMCYKMTYBCTHJ-LLVKDONJSA-N	295.390	2.961	0	50	CFAA	
COC(=O)c1ccnc(Nc2cc(OC)cc(OC)c2)c1	220274784	ZODAMEZQOQFNRT-UHFFFAOYSA-N	288.303	2.629	0	50	CFAA	
Cc1cc(C)c2[nH]c(C)c(CC(=O)N[C@@H]3CCCNC3)c2c1	91350969	QZLAWVKWJWULDP-CQSZACIVSA-N	299.418	2.504	0	50	CFAA	
CC[C@H](NC(=O)c1c(F)ccc(C)c1F)[C@H]1C[C@H](O)C1	244608502	FDVRKFNHWBGALR-NHCYSSNCSA-N	283.318	2.553	0	50	CFAA	
C[C@H](NC(=O)N1CCC[C@H](O)C1)c1cccc(C2CC2)c1	297751170	VCACBYASKYTCDT-LRDDRELGSA-N	288.391	2.791	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2ccn[nH]2)C1	245386019	JIQSYIOARSPXKM-BYNSBNAKSA-N	287.407	2.942	0	50	CFAA	
c1cc(CCN2CC[C@@H](n3cnc4c3CCCC4)C2)ccn1	299747696	DSATUDLCFRRBJM-MRXNPFEDSA-N	296.418	2.646	0	50	CFAA	
Cc1cccc(S(=O)(=O)Nc2c(C)noc2C2CC2)c1	184911338	WBCSNWUQJMGISV-UHFFFAOYSA-N	292.360	2.970	0	50	CFAA	
CN1CCC2(CC1)CCN(c1cnc3ccccc3n1)C2	647842816	MHADOHGSSMNMCY-UHFFFAOYSA-N	282.391	2.552	0	50	CFAA	
O=C(Nc1cnsc1)N1CC[C@H](C2CCC2)C1	1875271573	ACHFTHRODYRMMU-JTQLQIEISA-N	251.355	2.797	0	50	CFAA	
O=C(N[C@@H]1[C@H]2CCCC(F)(F)[C@@H]21)c1cc(C(F)F)[nH]n1	1875308424	FYJXCWWSNQEKOI-WLGLDCGKSA-N	291.248	2.511	0	50	CFAA	
COC(=O)c1ncc2ccccc2c1N=c1cc[nH]cc1	1875388979	XDASNXOUCBBNGA-UHFFFAOYSA-N	279.299	2.582	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)N(C)CCc2scnc2C)n1	952983850	YDHFWALSZPWODC-ZDUSSCGKSA-N	292.452	2.828	0	50	CFAA	
Cc1cc(N2CCC[C@H](CNC(=O)c3ccoc3)C2)ccn1	952967367	KKWDDNYVUFWDEG-CQSZACIVSA-N	299.374	2.629	0	50	CFAA	
Cc1ncc2n1CC[C@@H](C(=O)Nc1ccc(C3CC3)cn1)C2	888277986	VPLMSTAPSJITDT-CYBMUJFWSA-N	296.374	2.665	0	50	CFAA	
OC[C@@H]1CCCN(Cc2nccc3c2CCCC3)CC1	894647911	FSVMQXOUDQWORX-CQSZACIVSA-N	274.408	2.555	0	50	CFAA	
C=CC(=O)Nc1ccc(F)cc1OC1CCOCC1	1346090647	LHUVDBSYFITLKA-UHFFFAOYSA-N	265.284	2.508	0	50	CFAA	
O=C(Nc1cnc(CC2CC2)nc1)[C@@H]1C[C@H]1c1ccncc1	1361441242	XYGRCBSEYVJFKM-LSDHHAIUSA-N	294.358	2.566	0	50	CFAA	
Cc1ccccc1COc1ccc(-n2cnc(N)n2)cc1	170594379	SLZJTHBURYCTAM-UHFFFAOYSA-N	280.331	2.737	0	50	CFAA	
CC(C)C[C@H]1OCCC[C@@H]1NC(=O)Cc1ccccc1O	170599879	ZLHXETJUSQGVDD-GOEBONIOSA-N	291.391	2.645	0	50	CFAA	
CCOc1ccc(NC(=O)c2cnccc2O)cc1F	170610622	FIQLXPPDJPRXGP-UHFFFAOYSA-N	276.267	2.577	0	50	CFAA	
CC1(C)C[C@@H](NC(=O)/C=C/COc2ccccc2)CCO1	408517994	RIHYBFFUYGZISF-MRZGDXHCSA-N	289.375	2.695	0	50	CFAA	
CC(C)n1ccc(C(=O)NC[C@@H]2CCCC2(F)F)n1	408519952	YRTPZOATOBDGAB-JTQLQIEISA-N	271.311	2.629	0	50	CFAA	
CC(C)C1(c2ccccc2)CN(C(=O)CCc2cnc[nH]2)C1	412815551	WBLCDEFLUVOSJA-UHFFFAOYSA-N	297.402	2.779	0	50	CFAA	
O=C(C1CC1)[C@H]1CN(CCC2CCCCC2)CCO1	225772437	MYCXXWWPGMMQEH-OAHLLOKOSA-N	265.397	2.637	0	50	CFAA	
CC[C@H]1CN(c2nc(C)nc3[nH]ccc23)C[C@H](CC)O1	575036722	XLBQNMNBFAKAON-RYUDHWBXSA-N	274.368	2.660	0	50	CFAA	
O=C1CC[C@@]2(C(=O)O)CCC=C2N1Cc1ccccc1	575444737	HFCXFTOAJMVCEB-INIZCTEOSA-N	271.316	2.558	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)N(C)CCN(C)C2CCCC2)n1	1529113550	GDROZWIRNLWEDW-INIZCTEOSA-N	292.471	2.695	0	50	CFAA	
COCCN1CC[C@H](CNc2cc(C)c3ccccc3n2)C1	1529120631	GJUFSURICZCZTD-OAHLLOKOSA-N	299.418	2.923	0	50	CFAA	
FC(F)(F)c1nc(-c2ccc(-c3cn[nH]c3)cc2)n[nH]1	1875245636	JJBPULKKTNPVNX-UHFFFAOYSA-N	279.225	2.881	0	50	CFAA	
O=C1Cc2cc(Br)cc(Br)c2N1	15015918	HWEYJUXFIONVIB-UHFFFAOYSA-N	290.942	2.706	0	50	CFAA	in-vitro
CC[C@H](CCNC(=O)OC(C)(C)C)N[C@@H](C)CCOC	1614652178	YRVYOXTYKAEIAV-QWHCGFSZSA-N	288.432	2.694	0	50	CFAA	
COc1ccc(-c2cc(=O)n3c(nc4ccccc43)[nH]2)cc1	18222498	FBKNRQRZKFSTAL-UHFFFAOYSA-N	291.310	2.851	0	50	CFAA	
O=C1c2ccccc2[C@]2(c3cccc(Cl)c3)NCCN12	19899086	UZWOFDBYRWGSKE-MRXNPFEDSA-N	284.746	2.600	0	50	CFAA	
O=C(N[C@@]12CCC[C@@H]1C2)c1ncsc1C(F)(F)F	622902059	UCVYKKNVFWNEGH-LHLIQPBNSA-N	276.283	2.834	0	50	CFAA	
O=C(NCc1cccnc1)[C@@H]1C[C@H]1C1CCCCC1	128502364	BPAPFECFDGWRBM-LSDHHAIUSA-N	258.365	2.914	0	50	CFAA	
Cc1ccc(CCC(=O)N2CC[C@H](O)C23CCCC3)cc1	336381812	UEKGKFAWXHLBSJ-INIZCTEOSA-N	287.403	2.834	0	50	CFAA	
C=CC(=O)N[C@@H](c1ccc2nc(O)oc2c1)C(C)C	820436640	FSOPGIRHIXPAGG-CYBMUJFWSA-N	260.293	2.533	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)c1cccnc1	245977	YKUDQCNVDCUVFC-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
O=C(O)c1ccc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])cc1	142500264	OTDUJVQMQBNMCD-UHFFFAOYSA-N	287.227	2.658	0	50	CFAA	
CSCc1ccc(C(=O)N2CCCC[C@H]2[C@H](C)N)cc1	237384961	YNLKYWIBURNIOR-WFASDCNBSA-N	292.448	2.892	0	50	CFAA	
COc1ccc(CNc2ccc3[nH]ncc3c2)cc1O	23283266	TWEDLQLSWSETTA-UHFFFAOYSA-N	269.304	2.889	0	50	CFAA	
CC(C)(C)SCCN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1	253393246	XHVRRRNAJFAUNC-FDYHWXHSSA-N	255.427	2.627	0	50	CFAA	
Cc1ncc(CN(C)Cc2ccccc2C(=O)O)s1	400106148	GLWZQIRFDVHGES-UHFFFAOYSA-N	276.361	2.782	0	50	CFAA	
c1ccc(CCc2noc([C@H]3CCCNCC3)n2)cc1	650224214	HHSNJBLCMGIPNJ-AWEZNQCLSA-N	271.364	2.712	0	50	CFAA	
COc1ccc(NC(=S)NCCc2ccncc2)cc1	614706	FKYUPCITTAIYHA-UHFFFAOYSA-N	287.388	2.619	0	50	CFAA	
CCCn1c2ccccc2n2c(C(=O)OC)c(C)nc12	233325	AESMAPYXTQULCX-UHFFFAOYSA-N	271.320	2.794	0	50	CFAA	
CC(=O)N(Cc1ccccc1)c1ccc(C(=O)O)cc1	522880	PHJMLZLNOJXKOC-UHFFFAOYSA-N	269.300	2.938	0	50	CFAA	
CCc1ccc(OCC(=O)Nc2nc(C)cc(C)n2)cc1	569406	IIFNVCWBGBGUKS-UHFFFAOYSA-N	285.347	2.673	0	50	CFAA	
COc1ccc(NC(=O)NCc2ccco2)c(OC)c1	1753623	ZHCJMZVZJXPGKJ-UHFFFAOYSA-N	276.292	2.619	0	50	CFAA	
CCOC(=O)N1CCN([C@H](C)CCc2ccccc2)CC1	3683716	IUCYSGPKKKQQBB-OAHLLOKOSA-N	290.407	2.782	0	50	CFAA	
COC(=O)N1CCCc2cc(Br)ccc21	4783929	LQWWASVTOHDXMW-UHFFFAOYSA-N	270.126	2.968	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc(C(=O)OC)cc1	7941108	PUKUXEXSCDSAJQ-UHFFFAOYSA-N	288.303	2.584	0	50	CFAA	
CCc1ccc(CN(Cc2ccccn2)[C@H](CC)CO)nc1	55283914	ISLFXDADBFEGOX-GOSISDBHSA-N	299.418	2.812	0	50	CFAA	
OCCOC12c3ccccc3[C@@H]3C1[C@H]3c1ccccc12	101043423	WVGQHVSFMUPXTN-VYMRPNJYSA-N	264.324	2.763	0	50	CFAA	
Cc1cccc(NCCc2cn3c(n2)CCCC3)n1	134888080	SXKQNOXADNTYEA-UHFFFAOYSA-N	256.353	2.577	0	50	CFAA	
CCc1ccc(OCCN(C)C(=O)c2ccc[nH]2)cc1	55228112	NXAQXUFCJKQZOK-UHFFFAOYSA-N	272.348	2.728	0	50	CFAA	
Cc1ccccc1-c1nc(CN2CCC[C@H](O)C2)c(C)o1	67675414	RKUGZIVQBXNURF-AWEZNQCLSA-N	286.375	2.915	0	50	CFAA	
CCOCCC(=O)Nc1ccc2scnc2c1	170844050	MPKAQZOPWUMSEY-UHFFFAOYSA-N	250.323	2.661	0	50	CFAA	
C[C@H]1CN([C@@H](C)Cc2ccc(F)cc2)C[C@@H](C)O1	23280112	BYUQNZUEIVXXEE-RWMBFGLXSA-N	251.345	2.866	0	50	CFAA	
COCc1ccc(-c2nc(Cc3ccccc3)n[nH]2)o1	65425012	KDKNCYDQPJUHGI-UHFFFAOYSA-N	269.304	2.802	0	50	CFAA	
CCn1c(C)nnc1SCC[C@H]1CCCCN1C	253416116	PMQAXROBZISLDQ-GFCCVEGCSA-N	268.430	2.573	0	50	CFAA	
CO[C@H]1CCCN(CCN2CC[C@H](c3ccccc3)C2)C1	39447835	FIJPMISJQKYIGK-ROUUACIJSA-N	288.435	2.587	0	50	CFAA	
CC[C@H](C)CCC(=O)N1CC(=O)Nc2cc(C)cnc21	367480272	IXCHMJGVPFDZHK-JTQLQIEISA-N	275.352	2.501	0	50	CFAA	
CC(C)c1cc(C(=O)NC2CC(N3CCCCC3)C2)no1	240900729	ITLVVICPFBWVDI-UHFFFAOYSA-N	291.395	2.545	0	50	CFAA	
CC(C)(C)OC(=O)Nc1cnc(Br)nc1	222938501	DCZMUYVBEYQGFQ-UHFFFAOYSA-N	274.118	2.586	0	50	CFAA	
Cc1nc([C@H]2CCOC2)cc(=NCc2ccc(C)c(C)c2)[nH]1	426691180	LUSOFVXDWROXCU-INIZCTEOSA-N	297.402	2.940	0	50	CFAA	
c1ccn2ncc(-c3ccc4c(c3)OCCO4)c2c1	426369185	LZGXVCFEELVUHZ-UHFFFAOYSA-N	252.273	2.773	0	50	CFAA	
c1ccc2oc(N3CCC[C@]4(CCOC4)C3)nc2c1	95370435	SGYFKRLPVPTQHM-HNNXBMFYSA-N	258.321	2.835	0	50	CFAA	
CCCN1CCC(Cc2nc(CSC)no2)CC1	96133326	CMIXOOYHLMTHSA-UHFFFAOYSA-N	269.414	2.597	0	50	CFAA	
COc1ccc(CN2C[C@H]3CC[C@@H]2CN(C)C3)cc1Cl	91364837	YWEOINVIPUCCRC-UONOGXRCSA-N	294.826	2.875	0	50	CFAA	
Cc1ccnc(NCc2nc3cc(C)c(C)cc3[nH]2)n1	95381021	PJQSLTWJCOXNKK-UHFFFAOYSA-N	267.336	2.890	0	50	CFAA	
COc1ccc(Cn2cc(-c3nc(C4CC4)n[nH]3)cn2)cc1	96163600	PAVUGOZRPAPFKL-UHFFFAOYSA-N	295.346	2.603	0	50	CFAA	
O=S(=O)(C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@H]41)[C@@]523)c1ccccc1	257355297	ACHWRSSIIQZTEJ-RHIMCNFOSA-N	296.391	2.876	0	50	CFAA	
CCCn1ccnc1CNC(=O)c1csc(CC)c1	534634504	BNUJKHZVVFSHOR-UHFFFAOYSA-N	277.393	2.847	0	50	CFAA	
CCSc1ccccc1NC(=O)c1ccnn1C	823426718	NIDQDBPHJSPBFP-UHFFFAOYSA-N	261.350	2.784	0	50	CFAA	
Fc1ccc(-n2cc(CN3CC[C@@H]3C(F)F)cn2)cc1	585135867	GTPIUPLLOQVHFL-CYBMUJFWSA-N	281.281	2.851	0	50	CFAA	
CC1CN(C(=O)c2ccc3nc([C@H]4CCCO4)oc3c2)C1	1553599638	XVIBLFQLFWJACF-CYBMUJFWSA-N	286.331	2.771	0	50	CFAA	
C[C@@H](O)Cn1cnc(-c2ccccc2)c1CC[C@@H]1CCO1	1875269254	PMINQDVBVJSWJG-UKRRQHHQSA-N	286.375	2.652	0	50	CFAA	
CSC1(CN(C=O)Cc2c(Cl)n[nH]c2C2CC2)CC1	1875325672	SMEGCIADITWOCD-UHFFFAOYSA-N	299.827	2.795	0	50	CFAA	
CC(C)(C)c1cc(Oc2ccc(C(N)=O)cc2F)ncn1	1775994290	UMGUCTNGNLRAFD-UHFFFAOYSA-N	289.310	2.804	0	50	CFAA	
CCc1onc(C)c1C[S@@](=O)c1ccc2c(c1)CCO2	899288793	MZHNVHXABUGQNK-HXUWFJFHSA-N	291.372	2.788	0	50	CFAA	
Cc1ccc(-c2noc(CC[C@@H]3CCNC3)n2)cc1F	134611276	ZSPWASBCHHFCSE-LLVKDONJSA-N	275.327	2.726	0	50	CFAA	
Cc1cnc(CS(=O)(=O)Cc2cccc(Cl)c2)cn1	170621710	LXDKJHCIMZRFJJ-UHFFFAOYSA-N	296.779	2.553	0	50	CFAA	
Cc1ncc(CN2CCN([C@@H]3C=CCCC3)CC2)s1	171746008	IIMITTOMKZAQRO-CQSZACIVSA-N	277.437	2.678	0	50	CFAA	
OC1(Cc2cn(C[C@H]3CCc4ccccc4C3)nn2)CCC1	641130260	VDPGRKVSUBHLKO-AWEZNQCLSA-N	297.402	2.541	0	50	CFAA	
C[C@H]1CN(c2nccc3c(O)ncnc23)CC(C)(C)C1	563424041	BRIFLEMJNCMESZ-SNVBAGLBSA-N	272.352	2.603	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)NCc2cccc(CO)n2)CC(C)(C)C1	585086014	HQAPQKSASPFBPA-QWHCGFSZSA-N	290.407	2.653	0	50	CFAA	
CCN1CCC[C@H]1CN1CCCN(C2CCCCC2)CC1	1506418520	QKMCADUZBAXANN-SFHVURJKSA-N	293.499	2.811	0	50	CFAA	
O=C(C1CC=CC1)N1CCC[C@@H](OCc2ccccn2)C1	1506421165	FLDTVHDOGUOAIU-MRXNPFEDSA-N	286.375	2.555	0	50	CFAA	
O=S(=O)(/C=C/c1ccccc1)NCc1ccccc1	229672	DGZFDOYMYOFLFI-VAWYXSNFSA-N	273.357	2.777	0	50	CFAA	
CCn1ncc(NC(=O)CCc2cccc(F)c2)c1C	1529173733	OSQQBDBUAOJKPP-UHFFFAOYSA-N	275.327	2.922	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(CCCCO)CC1	2507166	GVOGVPFQDCQZNP-UHFFFAOYSA-N	257.374	2.796	0	50	CFAA	in-vitro
CC(C)Oc1ccc(S(=O)(=O)N2CCCCCO2)cc1	332223906	LHNQBPCEDZVFGM-UHFFFAOYSA-N	299.392	2.580	0	50	CFAA	
CN(C(=O)C1(C(=O)O)CCCCCC1)c1nccs1	663084772	ACBFRBPJOCSDCX-UHFFFAOYSA-N	282.365	2.531	0	50	CFAA	
CN1CCN(C(=O)c2ccccc2-c2ccccc2)CC1	5013647	XXLWRLWRABHBQY-UHFFFAOYSA-N	280.371	2.741	0	50	CFAA	
COc1ccc(CC[C@@H](C)NCCCN(C)C)cc1	12383435	HIRPXTQYHKMJFL-CQSZACIVSA-N	264.413	2.558	0	50	CFAA	
Cn1ccnc1CN1CCO[C@H](CCCc2ccccc2)C1	15065498	GSDIPYZZRCFCBD-QGZVFWFLSA-N	299.418	2.644	0	50	CFAA	
COc1cc(C)ccc1OCCCN1C[C@H](C)O[C@H](C)C1	16247675	NIVHJNMGHVCROT-GASCZTMLSA-N	293.407	2.882	0	50	CFAA	
COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2	896120	LVVKXRQZSRUVPY-HNNXBMFYSA-N	285.343	2.536	0	50	CFAA	biogenic,in-vivo
Cc1nc([C@@H]2CCCCN2C(=O)c2ccoc2Cl)n[nH]1	335895876	JRLWNCZTLVMMNA-JTQLQIEISA-N	294.742	2.727	0	50	CFAA	
O=C(Nc1cccnn1)N[C@H](Cc1ccccc1)C1CC1	151927396	VHFUEQWLSACUJS-CQSZACIVSA-N	282.347	2.619	0	50	CFAA	
Cc1ccc(NC(=O)c2cnn(C(C)C)c2)cc1C(=O)O	909295180	RETPEJJLDKJMBF-UHFFFAOYSA-N	287.319	2.723	0	50	CFAA	
C[C@@H](N)c1ccc(CNC(=O)c2onc3c2CCCC3)cc1	911854417	CIFGMTJCMDGCQH-LLVKDONJSA-N	299.374	2.503	0	50	CFAA	
CCOc1ccc(C(=O)NCC(C)C)cc1OCC	505332	DGWLWEHSEZSKPK-UHFFFAOYSA-N	265.353	2.870	0	50	CFAA	
C[C@@H]1CCCCN1C[C@@H](O)COCc1cccs1	229104820	LHIIWSZSBBRDDG-CHWSQXEVSA-N	269.410	2.500	0	50	CFAA	
CCCN1CCN(C(=O)c2ccc(F)cc2Cl)CC1	6699775	FBIURFAHTBOEMG-UHFFFAOYSA-N	284.762	2.647	0	50	CFAA	
C[C@@H]1CNCCN1C(=O)c1cc(F)c(Cl)cc1Cl	125249814	WZODGPHVHJZUIH-SSDOTTSWSA-N	291.153	2.566	0	50	CFAA	
O=C(CCc1ccc(O)cc1)NCCc1ccccc1	44082687	GYXQXOGMDKYDFU-UHFFFAOYSA-N	269.344	2.684	0	50	CFAA	
O=C(/C=C/c1ccccc1)NCc1ccc2c(c1)OCO2	228782	IVHFQRBROLTNGQ-VQHVLOKHSA-N	281.311	2.745	0	50	CFAA	
CCc1cc(C(=O)Cn2cnc3ccccc32)c(O)cc1O	187785	PXDCTPSRBMFVSW-UHFFFAOYSA-N	296.326	2.893	0	50	CFAA	biogenic
CCCOc1c(Cl)cc(C(N)=O)cc1OCC	16527052	CRPYLGPKJNTVGI-UHFFFAOYSA-N	257.717	2.626	0	50	CFAA	
COc1nccc2c(-c3cnc(N4CCCC4)nc3)c[nH]c12	2325787302	QSLNAUQWURBODY-UHFFFAOYSA-N	295.346	2.629	0	50	CFAA	
O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12	57750	GPGOCTLAUAHUQO-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vitro
CCc1nnc2c3c4c(sc3ncn12)CCCC4	81350	NMFZFONTYZDIBS-UHFFFAOYSA-N	258.350	2.780	0	50	CFAA	
COc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1	206894	GFHIMHLLQNLTFQ-HNNXBMFYSA-N	255.273	2.516	0	50	CFAA	biogenic
CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccccc1F	2572726	PUMMDCKRQRQFAD-NSHDSACASA-N	297.326	2.736	0	50	CFAA	
Cc1ccc(OCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1	106237562	VYSRXURWVIGCNU-KKUMJFAQSA-N	273.376	2.987	0	50	CFAA	
CCc1noc(C)c1C(=O)NCc1ccc(C)cc1	8011020	FXDHEQMFGJMNRY-UHFFFAOYSA-N	258.321	2.784	0	50	CFAA	
Cc1ccc(C(=O)Cn2cc(Cl)ccc2=N)cc1	22018568	LITNCGDBUKWUDL-UHFFFAOYSA-N	260.724	2.812	0	50	CFAA	
NCc1cccc(NC(=O)N2C[C@@H]3CCC[C@H](C3)C2)c1	102650461	OFKZCQKVVYFAEA-ZIAGYGMSSA-N	273.380	2.799	0	50	CFAA	
COc1ccc(COc2ccc3c(N)n[nH]c3c2)cc1	113325974	ZDWSUNTYTPIPFH-UHFFFAOYSA-N	269.304	2.733	0	50	CFAA	
C[C@H](C(=O)NCc1ccc(-n2ccnc2)nc1)C(C)(C)C	363224123	QIHKGMKUENLTSR-GFCCVEGCSA-N	286.379	2.566	0	50	CFAA	
O=C(NCc1ccc[nH]1)[C@@H]1CCCCN1Cc1ccccc1	173385286	QLWXYYTYNYOWLH-KRWDZBQOSA-N	297.402	2.686	0	50	CFAA	
O=C(CC[C@@H]1COc2ccccc2O1)Nc1cccnc1	529321	OQKOGNXNRFFOLT-CYBMUJFWSA-N	284.315	2.640	0	50	CFAA	
O=C1Nc2cc(C(F)(F)F)ccc2N2CCC[C@@H]12	1061438	ZEHJKTQUZSYVAH-JTQLQIEISA-N	256.227	2.626	0	50	CFAA	
C[C@H](CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	3843338	INZTYXSLGLFGIE-YUELXQCFSA-N	289.375	2.797	0	50	CFAA	biogenic
CCO[C@H](C)c1ccc(-c2cc(N(C)C)nc(N)n2)cc1	215515183	CIYHUXBRLPJMQZ-LLVKDONJSA-N	286.379	2.889	0	50	CFAA	
c1cc(C2CCCC2)nc(NCc2n[nH]c3c2CCC3)n1	71774765	SROKTPYKNFMBPR-UHFFFAOYSA-N	283.379	2.958	0	50	CFAA	
CC(C)N1C[C@H](c2nc(-c3ccsc3)c[nH]2)CC1=O	39500011	YIVPHEPELJQNNT-LLVKDONJSA-N	275.377	2.863	0	50	CFAA	
C[C@@H]1CCN(CC2CCCCCC2)CC[S@@]1=O	335851600	CRLLIQSODGSHKZ-DYVFJYSZSA-N	257.443	2.800	0	50	CFAA	
Cn1cc([C@@H]2CCCN2C(=O)c2cc[nH]c2C2CC2)cn1	335973664	PTQNEUBKGRUDER-AWEZNQCLSA-N	284.363	2.603	0	50	CFAA	
CCCC(=O)N1CCC(C(=O)Nc2ccccc2F)CC1	35655460	JUPNQHZBOZUHOT-UHFFFAOYSA-N	292.354	2.803	0	50	CFAA	
Cc1n[nH]cc1C1CCN(Cc2cscn2)CC1	375383280	ZWPRZUKUZLUUBW-UHFFFAOYSA-N	262.382	2.554	0	50	CFAA	
Cc1ncc(C(=O)N2CCC[C@@H]2c2cccnc2)s1	336388352	RRHQMDKGWRUQPS-GFCCVEGCSA-N	273.361	2.824	0	50	CFAA	
Cc1ccccc1N1CCN(CCc2c(C)noc2C)CC1	336857089	QCWAJVRHOYQCQP-UHFFFAOYSA-N	299.418	2.965	0	50	CFAA	
CCCn1nccc1NC(=O)N1CC[C@H](OC)C(C)(C)C1	454302637	CRHPXVIKAVTEMV-LBPRGKRZSA-N	294.399	2.572	0	50	CFAA	
CCCc1nc(C(=O)N2CCC3(CCCO3)CC2)cs1	71755343	UFCBISLBHPXBFB-UHFFFAOYSA-N	294.420	2.881	0	50	CFAA	
CCOc1c(C)cccc1I	40571705	XYRHWYPFDUFTHT-UHFFFAOYSA-N	262.090	2.998	0	50	CFAA	
COC[C@@H]1CCCN1C(=O)NCc1ccc2ccccc2n1	426525996	FVPCRFJJRJYFJD-HNNXBMFYSA-N	299.374	2.555	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)Nc1cnn(CC)c1	97514166	GHPSVHWBEBDBHE-CYBMUJFWSA-N	262.357	2.866	0	50	CFAA	
O[C@H]1C[C@@H]([C@H](NC2CCOCC2)c2ccc(F)cc2F)C1	244794850	QVBZMLBUTUNNCP-WNMQOVRZSA-N	297.345	2.545	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)[C@]1(C)CCNC1	269213400	IUAIFQMJLHDHSC-SUYBPPKGSA-N	290.382	2.530	0	50	CFAA	
C[C@@H](CCc1ccccc1)n1cnc2ccncc2c1=O	584886142	PNNQDGQXUPZCDD-ZDUSSCGKSA-N	279.343	2.985	0	50	CFAA	
O=C(c1cccn1C1CC1)N1CCC(Cn2ccnc2)CC1	584893805	FXSFYQVZOGBGBL-UHFFFAOYSA-N	298.390	2.572	0	50	CFAA	
C[C@@H](Cc1ccco1)NCCN[C@@H](C)Cc1ccco1	670419697	SPMDNYXDURKJLL-KBPBESRZSA-N	276.380	2.614	0	50	CFAA	
CSc1ccc(S(=O)(=O)N2CC[C@@H]3CC[C@@]32C)cc1	1875297706	AUAJZYIVUHOAJC-FZMZJTMJSA-N	297.445	2.972	0	50	CFAA	
Cc1c(-c2cccc3c2OCC(=O)N3)ccc2c1CCO2	1875325082	QMUAQGPTIXICBJ-UHFFFAOYSA-N	281.311	2.928	0	50	CFAA	
Cn1ncc([C@]23CCC[C@H]2C3)c1CNC(=O)OC(C)(C)C	1875304895	YMTJRXOEIBZWTF-ZBEGNZNMSA-N	291.395	2.886	0	50	CFAA	
CCN(C)C1(CNC(=O)[C@@H]2CC2(C)C)CCCCC1	952974490	JMEBPJKHEASLQB-ZDUSSCGKSA-N	266.429	2.803	0	50	CFAA	
Cc1ccc2oc(CN3C[C@@H](O)[C@H](F)C3)c(C)c2c1	952984459	WAAUVWKKSNANNJ-CHWSQXEVSA-N	263.312	2.564	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)c1cc[nH]c1	952979198	ROSODOWQGNWVDA-UHFFFAOYSA-N	257.337	2.852	0	50	CFAA	
Cc1cc(C(=O)O)c(C)n1C1CN(C(=O)OC(C)(C)C)C1	1772800759	QPCNWCVAIFMXTC-UHFFFAOYSA-N	294.351	2.595	0	50	CFAA	
CCN1C[C@@](C)(CSc2ncccc2Cl)C1=O	1775990694	GUUWEOCNPZAPJM-LBPRGKRZSA-N	270.785	2.696	0	50	CFAA	
Cc1nc([C@H]2CCCN2C(=O)[C@H]2CCCS2)[nH]c1C	1413576660	XNSUVZHBTSGSIY-VXGBXAGGSA-N	279.409	2.586	0	50	CFAA	
Brc1ncc(Br)c2ncncc12	1535646225	SQAUPDJDJYWGFG-UHFFFAOYSA-N	288.930	2.550	0	50	CFAA	
COCCc1nc(C2(c3ccccc3)CCC2)no1	273986114	KZTUSFWXTLZQNO-UHFFFAOYSA-N	258.321	2.729	0	50	CFAA	
CCC[C@@H]1CCCCN1c1cc(Cl)nc(N)n1	170591369	JWFLBGBLOGYTIS-SECBINFHSA-N	254.765	2.871	0	50	CFAA	
C[C@@H](c1cnn(C)c1)c1nc([C@H]2CC2(Cl)Cl)no1	585120540	UPNLVXNOCMMPKE-POYBYMJQSA-N	287.150	2.616	0	50	CFAA	
C[C@H]1CN(Cc2ccc(Cl)s2)C[C@]2(CCOC2)O1	280320150	QHONYGWKIZFQGR-GWCFXTLKSA-N	287.812	2.781	0	50	CFAA	
COC(=O)c1csc(CSc2n[nH]c(C3CC3)n2)c1	713465976	PRMAEWIUCDMYDU-UHFFFAOYSA-N	295.389	2.823	0	50	CFAA	
Fc1c(Cl)cccc1Cc1noc(Cn2ccnc2)n1	567533300	PKKGDBNAMKPCRP-UHFFFAOYSA-N	292.701	2.698	0	50	CFAA	
COCC(=O)N1C[C@H](C(C)(C)C)O[C@H](c2ccccc2)C1	1529103511	CTMBNSAGUMXNSX-LSDHHAIUSA-N	291.391	2.648	0	50	CFAA	
Nc1nc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2	510431	CMNFNILNSNFYQB-IUCAKERBSA-N	283.257	2.521	0	50	CFAA	
Cn1nccc1-c1nc(-c2ccccc2Cl)no1	113733687	FIZVFPCFMULIJQ-UHFFFAOYSA-N	260.684	2.791	0	50	CFAA	
C[C@@H]1CN(C(=O)Nc2ccc(F)cc2F)C[C@@H](C)O1	610756	LTFFBQLSZOAGIS-RKDXNWHRSA-N	270.279	2.606	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cncc(F)c1)C2	1704342136	IIEAWCVMTDUMTL-GDBMZVCRSA-N	292.354	2.642	0	50	CFAA	
CCOC(=O)c1ccccc1NC(=O)COc1ccccc1	442271	MRWIAATXNSIRNK-UHFFFAOYSA-N	299.326	2.881	0	50	CFAA	
Cc1cccc(OCC(=O)N2CCc3ccccc3C2)c1	449359	YPKGQPMYUFMANU-UHFFFAOYSA-N	281.355	2.959	0	50	CFAA	
C/C(=C/c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1	464797	JIAGLNHVYATFEY-QXMHVHEDSA-N	280.327	2.828	0	50	CFAA	
COc1ccc(C(C)=O)c(OC(=O)c2ccco2)c1	463359	HBXNTWCUGMOQPN-UHFFFAOYSA-N	260.245	2.710	0	50	CFAA	
CC(C)Oc1ccc(CN(C)C)cc1CN(C)C	5094188	ACMKIZQQCLBIQE-UHFFFAOYSA-N	250.386	2.597	0	50	CFAA	
Cc1cccc(OCc2n[nH]c(-c3ccccn3)n2)c1	12483567	ZCCSGTWGSOGXKQ-UHFFFAOYSA-N	266.304	2.754	0	50	CFAA	
CC(=O)OCC/C=C/CCCO[C@H]1CCCCO1	206577186	SWLFTOXGOOFNNK-BAABZTOOSA-N	256.342	2.819	0	50	CFAA	
COc1ccc(-c2nc(Br)no2)cc1	158566637	UIGGTJQBVQADOR-UHFFFAOYSA-N	255.071	2.508	0	50	CFAA	
CCCCC[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	2689941	NWTWBEVPRBMORK-LBPRGKRZSA-N	290.388	2.631	0	50	CFAA	
COc1cc(/C=C/C(=O)O)ccc1OCC(C)C	2635407	MZXJPLQWXLYEGR-FNORWQNLSA-N	250.294	2.828	0	50	CFAA	
Cc1ccc(NC(=O)C[C@@H](C)c2c(C)n[nH]c2C)cn1	548464388	XQUXHNKVDLCUBQ-SECBINFHSA-N	272.352	2.862	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)cc1F	346408053	LWWFTKBWCWJJME-IKVITTDRSA-N	277.339	2.879	0	50	CFAA	
CCCC[C@@H](C)C(=O)Nc1cc(-c2cnn(C)c2)nn1C	374444108	RNIQNGURSJNAPR-LLVKDONJSA-N	289.383	2.585	0	50	CFAA	
Cc1noc(C)c1C(=O)Nc1cccc([C@H](C)C(=O)O)c1	263289920	LYRRSZJFCWTWJS-QMMMGPOBSA-N	288.303	2.732	0	50	CFAA	
CC(C)(C)OC(=O)c1ccccc1CCC(=O)O	1857781216	XMKIOLHKMYMKBY-UHFFFAOYSA-N	250.294	2.659	0	50	CFAA	
CCc1cnc(CN2CCC[C@@H](CCC(=O)O)C2)s1	394717744	BNDAMDULBDCPTH-NSHDSACASA-N	282.409	2.782	0	50	CFAA	
Cc1ncnc(NCCn2ccnc2C(C)C)c1C	895990074	RHKURDJHOLHXBK-UHFFFAOYSA-N	259.357	2.525	0	50	CFAA	
Cc1occc1CN(C)C1=NC[C@H](c2ccccc2)N1	2325771370	BFISPIZQQKDFLO-OAHLLOKOSA-N	269.348	2.720	0	50	CFAA	
O[C@@H]1CCN(c2ccc(-c3cccc4[nH]ncc34)cc2)C1	2325861226	JTKNVQCRJJTHKC-CQSZACIVSA-N	279.343	2.801	0	50	CFAA	
Cc1cc(NNc2ccc(Cl)cc2)c(C(N)=O)c(C)n1	1226002	DIBJHAGKNNKESV-UHFFFAOYSA-N	290.754	2.890	0	50	CFAA	
CCN(CC)CCN1C(=O)CS[C@@H]1c1ccccc1	2048656	IAWAYXPVALMEET-OAHLLOKOSA-N	278.421	2.602	0	50	CFAA	
COc1cccnc1Nc1cccc(N2CCN(C)C2=O)c1	2356141518	FNOZUPDZTBBMDO-UHFFFAOYSA-N	298.346	2.706	0	50	CFAA	
CCc1cc(-c2cnc3c(OC)nccn23)ccc1O	2356158763	YKTNSVVVTQPRBK-UHFFFAOYSA-N	269.304	2.673	0	50	CFAA	
CC[C@@H](C)C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O	4487081	CCHOIFAQKKCSJH-SECBINFHSA-N	275.352	2.616	0	50	CFAA	
Cc1nnc2sc(-c3ccccc3Cl)nn12	4487448	LQRPRSIZJRMTKS-UHFFFAOYSA-N	250.714	2.815	0	50	CFAA	
O=C(CCc1ccncc1)N1CCSC[C@H]1C1CCC1	416328180	ZLTDFYPIADEZEX-HNNXBMFYSA-N	290.432	2.758	0	50	CFAA	
COc1ccccc1NC(=S)NCc1cccnc1	8684778	NBQVHMPOVNALJV-UHFFFAOYSA-N	273.361	2.577	0	50	CFAA	
O=c1[nH]c(NC2CCCC2)nc2nccc(-c3ccco3)c12	57531116	WBIUOMVNIWMKLO-UHFFFAOYSA-N	296.330	2.933	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O	101895719	LGCPSAMVHXYIPG-CYZMBNFOSA-N	257.333	2.921	0	50	CFAA	
COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC	101667481	UPAZPHMIQHWIQI-GMXVVIOVSA-N	275.348	2.622	0	50	CFAA	
Cc1ccc(OCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1C	101987022	QKYQLZHTSRHLLM-OFQRWUPVSA-N	273.376	2.987	0	50	CFAA	
CN(C1CCCCC1)[C@@H]1CC(=O)N(c2ccccc2)C1=O	20137104	FKFWODBWXIEGEP-OAHLLOKOSA-N	286.375	2.583	0	50	CFAA	
CCN(Cc1cnn(C)c1)C(=O)c1cc2ccccc2o1	65909179	WOOZPFJPMUWXRY-UHFFFAOYSA-N	283.331	2.829	0	50	CFAA	
COc1ncc(-c2ccccc2Cl)c(OC)n1	65528454	BIIMTZYNOIFKSH-UHFFFAOYSA-N	250.685	2.814	0	50	CFAA	
CCCc1noc([C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)n1	20598843	PVJLFNLZTUSILB-CQSZACIVSA-N	299.374	2.847	0	50	CFAA	
c1ccc2c(-n3cnnc3-c3cn[nH]c3)cccc2c1	67673932	JPVXDIYCKNMZSO-UHFFFAOYSA-N	261.288	2.811	0	50	CFAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H](C)C1	22779605	DJQARZCZCLCJFV-XJKSGUPXSA-N	261.365	2.949	0	50	CFAA	
CC[C@H](NC(=O)Cc1cccc(O)c1)c1ccncc1	174449490	VTXGGPOLAZWGIW-HNNXBMFYSA-N	270.332	2.597	0	50	CFAA	
Cc1ccsc1CN(C)[C@@H]1CCN(C(C)(C)C)C1=O	425392249	ZFZPVAZFVMUDON-GFCCVEGCSA-N	280.437	2.888	0	50	CFAA	
CC(=O)Nc1cccc(-c2cccc(O[C@@H](C)C(N)=O)c2)c1	32507783	ZMOJBZKAZVAWED-NSHDSACASA-N	298.342	2.565	0	50	CFAA	
CCn1nc(C)c([C@H](C)Nc2ccc(C)nn2)c1C	32541586	RCECAKSHLOVFDT-JTQLQIEISA-N	259.357	2.791	0	50	CFAA	
Oc1ccc2c(c1)[C@H]1CCCCC[C@]1(N1CCOCC1)O2	71772733	RHAXJJRCYIQPBO-WBVHZDCISA-N	289.375	2.861	0	50	CFAA	
CCc1cccc2c(=O)[nH]cc(Br)c12	218063811	YMSBUMMDZMKEIP-UHFFFAOYSA-N	252.111	2.853	0	50	CFAA	
CC(=O)OCCCc1ccc(Br)cc1	39000059	CNBLURZHKCMBRD-UHFFFAOYSA-N	257.127	2.945	0	50	CFAA	in-vitro
CN(C)[C@H]1CCN(Cc2nc(-c3ccccc3)cs2)C1	216280583	MIOMBGWDYDFNFW-AWEZNQCLSA-N	287.432	2.946	0	50	CFAA	
CC(C)(C)n1ncnc1CN1CCS[C@@H]2CCCC[C@H]21	239619504	BFCGLXHHVJDPIV-CHWSQXEVSA-N	294.468	2.893	0	50	CFAA	
COc1ccccc1-c1ccc(-c2ccnn2C)nn1	426495853	SHLKYEAMRPVKOL-UHFFFAOYSA-N	266.304	2.553	0	50	CFAA	
Cc1ccc(C(=O)N2CCO[C@H](c3cccnc3)C2)s1	223787375	BHVRRPHKFZISKA-ZDUSSCGKSA-N	288.372	2.665	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H]([C@H](C)N)C1)c1ccc(F)cc1	179221018	PDRFUHOOOJYZDF-YLNVSZPXSA-N	290.382	2.815	0	50	CFAA	
CCc1ccc(C(=O)N2CCCC[C@H]2CCOC)[nH]1	220083747	CQJANGQHUQIXRA-ZDUSSCGKSA-N	264.369	2.608	0	50	CFAA	
CCc1cc(-c2cccnc2OC)nc(N2CCCC2)n1	426726708	FZIXFZFNBQCRJT-UHFFFAOYSA-N	284.363	2.710	0	50	CFAA	
CCN(C)[C@H](C)CCNc1cc(C(C)C)ncn1	95352411	GJQKTBOTHBRZCG-GFCCVEGCSA-N	250.390	2.742	0	50	CFAA	
Cc1c[nH]c([C@@H](C)Nc2nc3c(s2)c(C)nn3C)n1	96141230	FIHFZYLSMVQXPX-MRVPVSSYSA-N	276.369	2.543	0	50	CFAA	
CC(C)Cn1cncc1Cn1cccc(C(F)(F)F)c1=O	95371565	HMSKGNQLPKHMRK-UHFFFAOYSA-N	299.296	2.768	0	50	CFAA	
CCc1nc(N2CCC[C@](CC)(CO)C2)ccc1C	91876675	GKFJNIGOUZIDCZ-INIZCTEOSA-N	262.397	2.941	0	50	CFAA	
O=C([C@@H]1CCOC1)N1CCC2(CCc3ccccc32)CC1	96161186	DZUIANIZDQYDOZ-OAHLLOKOSA-N	285.387	2.530	0	50	CFAA	
Cc1cc(C)n(CCN(C)c2ncnc3cc(F)ccc23)n1	91809001	GZDUVNADFBLASR-UHFFFAOYSA-N	299.353	2.719	0	50	CFAA	
O=C(NCC1CC1)Nc1cc(C(F)(F)F)ccn1	181886414	KENFTKQUSWHGEU-UHFFFAOYSA-N	259.231	2.632	0	50	CFAA	
NCc1cc(Br)c(F)c(Br)c1	263625432	ZYALJNSNIVPOGU-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
COc1ccc(CN(C)CC2(C)COC2)c(Cl)c1OC	628423176	GUXAEPGYIPARTI-UHFFFAOYSA-N	299.798	2.826	0	50	CFAA	
CCCCn1nc(C)nc1-c1ccc(CCN)cc1	822888680	DOQXDGHYSBCVSJ-UHFFFAOYSA-N	258.369	2.555	0	50	CFAA	
O=C(Cc1ccc(NC(=O)[C@@H]2CC23CCC3)cc1)NC1CC1	827848745	YVCXZYJXCIHRGH-HNNXBMFYSA-N	298.386	2.636	0	50	CFAA	
COc1c[nH]c(C(=O)Nc2cccc(C(C)C)c2)cc1=O	1548617026	VYSRPZSVIGSVAG-UHFFFAOYSA-N	286.331	2.759	0	50	CFAA	
CC(C)NCCOc1cccc(Br)c1	3000690	GRDSXSWHXIXWGD-UHFFFAOYSA-N	258.159	2.826	0	50	CFAA	
CCCn1c(C)nc2cc(NC(=O)[C@H]3CCOC3)ccc21	952964430	NZIIRJWWVLZLIQ-LBPRGKRZSA-N	287.363	2.730	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccco1	16020866	BYSJWCTUSDAOAZ-SNVBAGLBSA-N	263.268	2.502	0	50	CFAA	
C=CC(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCOC1	1338395154	RPZRVPNFCSSWKP-OAHLLOKOSA-N	279.767	2.734	0	50	CFAA	
CCCCN(CCCC)C(=O)[C@@H]1CCc2nccn2C1	408514363	PCIBMGXVLNGTKX-CQSZACIVSA-N	277.412	2.874	0	50	CFAA	
C[C@@H](N1C(=O)[C@H]2CCCCCN2C1=O)C(C)(C)C	225451618	DTWGVPMVFXWRPW-GHMZBOCLSA-N	252.358	2.628	0	50	CFAA	
CCCn1cc(CNc2noc(-c3ccccc3)n2)cn1	225641797	BGIPZXLIVLRFDV-UHFFFAOYSA-N	283.335	2.955	0	50	CFAA	
NC(=O)C1(NCCCc2c(Cl)cccc2Cl)CC1	193312772	IHLKSVOWRJGFGR-UHFFFAOYSA-N	287.190	2.534	0	50	CFAA	
Cc1noc([C@H]2COCCN2Cc2cc(Cl)cs2)n1	194486239	TVMYYRZMKZOJCF-LLVKDONJSA-N	299.783	2.666	0	50	CFAA	
C[C@@H](CC1CCCC1)C(=O)NCc1nc(C(F)F)no1	585089325	FCKXOCVXSJNXRT-QMMMGPOBSA-N	287.310	2.840	0	50	CFAA	
CCc1ccccc1CN1CCO[C@H](C(F)F)C1	585080267	WQHCICIATPYJIP-ZDUSSCGKSA-N	255.308	2.715	0	50	CFAA	
Nc1nc(CCCNCc2ccc(Cl)o2)cs1	1506426509	HTLYKIFTGYCBAG-UHFFFAOYSA-N	271.773	2.694	0	50	CFAA	
Brc1ccnc(N[C@H]2CCc3c[nH]nc3C2)c1	1857530340	NWRAKLIIRVNPPC-JTQLQIEISA-N	293.168	2.537	0	50	CFAA	
CCCc1cnc(C)nc1NC[C@H](O)c1cccc(O)c1	1529127066	YZWQSLPGAQJYPE-HNNXBMFYSA-N	287.363	2.589	0	50	CFAA	
CCS[C@@H]1CC[C@H](NC(=O)c2csc(C)n2)C1	225425882	PDAPTJQNXBRQMX-VHSXEESVSA-N	270.423	2.856	0	50	CFAA	
C[C@H](c1noc(CCc2cnccn2)n1)C1(C)CC1	1615571603	MWSVLQWWYYBWKI-SNVBAGLBSA-N	258.325	2.548	0	50	CFAA	
CC(C)COc1cccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c1	1772703319	WPBCPDJHHPAKMQ-HYVNUMGLSA-N	275.392	2.534	0	50	CFAA	
CC[C@H]1SCCn2c(-c3cn(CC)nc3C)nnc21	1775980982	FNFAKFCGNYKFPG-LLVKDONJSA-N	277.397	2.668	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)c2ccc(Cl)cc2O)[nH]1	1772712137	ILUBNSKTQSIFHS-MRVPVSSYSA-N	279.727	2.568	0	50	CFAA	
COc1cc(SC)ccc1C(=O)N1C[C@H](C)O[C@H](C)C1	13154260	HHBRHHDVWUCQAY-PHIMTYICSA-N	295.404	2.667	0	50	CFAA	
COc1ccccc1CCNC(=O)c1c(F)cccc1F	13327959	SJQLCNAWELTFJG-UHFFFAOYSA-N	291.297	2.946	0	50	CFAA	
C[C@@H]1CCCN(CCC(=O)N2CCc3ccccc3C2)C1	19836132	YWECAFLAZAOMNB-OAHLLOKOSA-N	286.419	2.693	0	50	CFAA	
Cc1ccc(CC(=O)n2cccc/c2=N\C(C)C)cc1	201593816	YQGYBTKIPNNFNG-FBMGVBCBSA-N	268.360	2.989	0	50	CFAA	
Cc1[nH]c(=O)c(C(=O)NCC(C)C)cc1-c1ccccc1	225456178	DLJFUUVNBRVWEQ-UHFFFAOYSA-N	284.359	2.736	0	50	CFAA	
Cc1noc(C2CCN(C(=O)[C@@H]3CCC[C@@H](C)C3)CC2)n1	334387054	OQNKFPQKPVTJMD-BXUZGUMPSA-N	291.395	2.910	0	50	CFAA	
O=C(Nc1cnc2ccccc2c1)[C@H]1CCn2cncc2C1	130640607	CTZHNZAYAKRILH-ZDUSSCGKSA-N	292.342	2.632	0	50	CFAA	
CCCn1ccc(CNC[C@@](C)(CO)c2ccccc2)c1	342238036	XGHKNTLYHMBROG-SFHVURJKSA-N	286.419	2.938	0	50	CFAA	
CCn1nncc1CN[C@H](c1ccc(F)c(C)c1)C1CC1	459405051	SNOCBBLWVZMBCA-INIZCTEOSA-N	288.370	2.986	0	50	CFAA	
CCO[C@H]1COCC[C@@H]1NC(=O)c1ccc(C(C)C)cc1	353204834	DCDNXXCPLPFIFM-HOTGVXAUSA-N	291.391	2.734	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)[C@@H](N)CC1CCCCC1	261698584	OAWXXHVUHRIEQX-INIZCTEOSA-N	289.423	2.728	0	50	CFAA	
C=CC(=O)N1CCN(c2ccc(CC)c(Cl)c2)CC1	1262556656	YFJDUUIGRWPEAW-UHFFFAOYSA-N	278.783	2.737	0	50	CFAA	
CCCCOC(=O)Nc1nc(CC(=O)OCC)cs1	1770674	RDPOMNCUEIAHHP-UHFFFAOYSA-N	286.353	2.597	0	50	CFAA	
CCc1sc(C(=O)N[C@@H]2CCNCC2(C)C)cc1C	334620569	PEOMOOVMTQSJDA-CYBMUJFWSA-N	280.437	2.737	0	50	CFAA	
CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O	488650	DNUPRYKWMXGQDR-HZMBPMFUSA-N	297.358	2.828	0	50	CFAA	biogenic
O=C(CNC(=O)c1ccccc1)Oc1ccc(Cl)cc1	332303	PXVFIIANDHVDDY-UHFFFAOYSA-N	289.718	2.675	0	50	CFAA	
O=C(O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1	39409	DWERTUCXEXDQSY-UHFFFAOYSA-N	297.192	2.706	0	50	CFAA	
O=C(COc1ccc(F)cc1F)N1CCc2ccccc21	139514	IGPZIACGISMRIZ-UHFFFAOYSA-N	289.281	2.933	0	50	CFAA	
Nc1ncc2c(n1)C[C@@H](c1ccc(Cl)cc1)CC2=O	194365	KLGSQPHEMZCRTF-SECBINFHSA-N	273.723	2.625	0	50	CFAA	
Cc1c(O)ccc(C(=O)Cc2ccc(F)cc2)c1O	315389	JOYQHSZIPOVVOI-UHFFFAOYSA-N	260.264	2.971	0	50	CFAA	
COc1ccccc1NC(=O)[C@H]1CC=CC[C@]1(C)C(=O)O	376820	IDOGBYSDDZYOLT-BZNIZROVSA-N	289.331	2.691	0	50	CFAA	
O=C1N(C2CC2)CCC[C@@]12CCCN2CCc1ccccc1	2356163374	ARMVNSYERQPZHG-IBGZPJMESA-N	298.430	2.849	0	50	CFAA	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	3871576	KZNIFHPLKGYRTM-UHFFFAOYSA-N	270.240	2.577	0	50	CFAA	aggregator,biogenic,world
C[C@@H]1CC[C@H](COC(=O)CN2CCCC2)[C@H](C)C1	4898713	TUWFNZHZUSMXEP-MGPQQGTHSA-N	253.386	2.698	0	50	CFAA	
COC(=O)c1ccc(CN2C[C@H](C)C[C@@H](C)C2)cc1	4985810	NGVRRFNTLUICMV-CHWSQXEVSA-N	261.365	2.951	0	50	CFAA	
CCN(CC)c1ccc(-c2nnc(S)n2C)cc1	6418121	JGUIIWYUQLNIRQ-UHFFFAOYSA-N	262.382	2.617	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@@H](c2ccccc2)C1	8699237	KEWYECRQALNJJM-CHWSQXEVSA-N	291.347	2.722	0	50	CFAA	
CC(C)(C)NC(=O)C1CCN(Cc2ccc(F)cc2)CC1	20149812	OKASHOVQQWOPFS-UHFFFAOYSA-N	292.398	2.952	0	50	CFAA	
COc1ccc(-c2cnn3c(C)c(C(C)=O)cnc23)cc1	22607344	VHWHWQKMQSXBFA-UHFFFAOYSA-N	281.315	2.916	0	50	CFAA	
N=C1NC(=O)/C(=C\c2cc3ccccc3cc2O)S1	23128319	BEFWPOBGPXKLCT-KPKJPENVSA-N	270.313	2.684	0	50	CFAA	
Cc1n[nH]c(-c2c(C)nn(-c3ccc(F)cc3)c2C)n1	67868243	UVPLRLYHTGPGCN-UHFFFAOYSA-N	271.299	2.722	0	50	CFAA	
C=CC(=O)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1	328597478	HTBLWHKHEKWLJH-LLVKDONJSA-N	276.405	2.914	0	50	CFAA	
Cc1ccccc1Cn1cc(NC(=O)C2CC2)cn1	356068	LQUMDSBQZLPUPX-UHFFFAOYSA-N	255.321	2.588	0	50	CFAA	
Cc1cccc(NC(=O)NC[C@@H]2CCO[C@H]2C(C)C)n1	124320671	SSKRIXAQYBWOLC-JSGCOSHPSA-N	277.368	2.573	0	50	CFAA	
C/C=C(\C)CN1CCCC[C@H]1CCN1CCOCC1	65495785	UXWMCYDMGSNYLF-HZRBCOPISA-N	266.429	2.529	0	50	CFAA	
C[C@H](c1nc(C2CC2)no1)n1ccc(C(F)(F)F)n1	174128168	JQCWPFACZYXAJK-ZCFIWIBFSA-N	272.230	2.772	0	50	CFAA	
CC1(C)CNCc2ccc(Br)cc2O1	215151686	IMCILRLAMOIMFS-UHFFFAOYSA-N	256.143	2.710	0	50	CFAA	
C[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccncn1	71707841	IZFODWQQEOTJSQ-VIFPVBQESA-N	297.284	2.935	0	50	CFAA	
CN1CCC(C(=O)N2CCC[C@@H](CC(F)(F)F)C2)CC1	335487495	MCUUZHBFHYPNET-NSHDSACASA-N	292.345	2.519	0	50	CFAA	
Cc1[nH]ncc1CCCNCc1cc2ccccc2nc1O	261822098	AWEXKMAWRSFCDR-UHFFFAOYSA-N	296.374	2.694	0	50	CFAA	
CCSc1cccnc1C(=O)N1CC[C@H](SC)C1	452550713	FDECEGBQMPKBPY-JTQLQIEISA-N	282.434	2.771	0	50	CFAA	
c1ccc2c(c1)nc([C@H]1CCCO1)n2C1CCNCC1	36301092	GQIXYGRTFFYAQV-OAHLLOKOSA-N	271.364	2.812	0	50	CFAA	
CCCC(=O)N1CCC2(CC1)CN([C@@H](C)CCC)C(=O)O2	77298109	SUZKDQBYEROHQA-ZDUSSCGKSA-N	296.411	2.789	0	50	CFAA	
CCCC[C@@H]1C=CCN1C(=O)c1nn(C)cc1Cl	215164996	KWRJKJHDBUYLRY-SNVBAGLBSA-N	267.760	2.644	0	50	CFAA	
O=C(O)C1CCN(c2ccnc3ccc(F)cc23)CC1	40351276	ZJSSOZWXTXLUBJ-UHFFFAOYSA-N	274.295	2.675	0	50	CFAA	
Clc1ccc(CN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)s1	426442667	OTQGULXMQALUPU-BKUVIOGVSA-N	268.813	2.584	0	50	CFAA	
Cc1cc(C(=O)N(CCO)C2CCC2)c2ccccc2n1	222127787	KSHNBDFMOQGOCO-UHFFFAOYSA-N	284.359	2.530	0	50	CFAA	
OC[C@]1(CC2CC2)CCCN(c2nccs2)C1	91987951	ZZSONJWTMWSLOU-ZDUSSCGKSA-N	252.383	2.522	0	50	CFAA	
COCCCN(C)C[C@H]1CCOc2ccccc2C1	95498435	FDXXMTACKXYOAR-AWEZNQCLSA-N	263.381	2.596	0	50	CFAA	
CC(=O)NCc1ccc(-c2cccc3cccnc23)nc1	426479086	YGNALICTSCYYLY-UHFFFAOYSA-N	277.327	2.933	0	50	CFAA	
CCc1nnc(N[C@H](C)c2nc(C)sc2C)o1	91626317	NJAFRRWHDINVCJ-ZCFIWIBFSA-N	252.343	2.878	0	50	CFAA	
CCCn1ccnc1CNc1nccc(-c2cccnc2)n1	97528846	JPJXTRKANDOZCO-UHFFFAOYSA-N	294.362	2.757	0	50	CFAA	
CCc1ccccc1CN1CCC[C@](CO)(CCOC)C1	91504498	CWWJRFCKPQEBIG-SFHVURJKSA-N	291.435	2.860	0	50	CFAA	
CCc1csc(Cn2cc(C[C@@H](C)SC)nn2)n1	91664769	UENALEAIBXUVQF-SECBINFHSA-N	282.438	2.639	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc2nc([C@@H](C)O)[nH]c2c1	96136281	MBDNGAOMVFJCIX-SECBINFHSA-N	256.309	2.623	0	50	CFAA	
NC(=O)N1CCC(Nc2ccc(C3CC3)c(F)c2)CC1	252496876	PTKBIXFELRHSLJ-UHFFFAOYSA-N	277.343	2.658	0	50	CFAA	
COC(=O)c1cc(C)nn1Cc1ccc(Cl)cc1	215849081	PAIYORIZMSOYLB-UHFFFAOYSA-N	264.712	2.680	0	50	CFAA	in-vitro
COc1ccc2nc(CCN[C@H]3CCCSC3)[nH]c2c1	584892303	KODNMFUIIFBOAW-NSHDSACASA-N	291.420	2.599	0	50	CFAA	
COCCc1nc(C2(N3CCCCC3)CCCCC2)n[nH]1	670455244	KBWBIOLFXKEJCE-UHFFFAOYSA-N	292.427	2.639	0	50	CFAA	
OCCn1nc(-c2ccccc2)nc1[C@@H]1CC=CCC1	670472354	HQSWLALYEIULKQ-CQSZACIVSA-N	269.348	2.761	0	50	CFAA	
CC(C)(C)c1nc2c(Br)ncc(C(=O)O)c2o1	66054401	FVLPJXWLIMBZRO-UHFFFAOYSA-N	299.124	2.981	0	50	CFAA	in-vitro
Clc1cc(I)c(Cl)cn1	67802791	IWCZLVRNVBSAPH-UHFFFAOYSA-N	273.888	2.993	0	50	CFAA	in-vitro
COc1cccc(C2(NC(=O)Nc3ccnnc3)CCC2)c1	952885518	ACYMKWWGSFSUHE-UHFFFAOYSA-N	298.346	2.686	0	50	CFAA	
CC(C)c1ccc([C@@H](CO)N[C@@H]2CCn3ccnc32)cc1	1875288338	XLCDPCBGFYZREN-HZPDHXFCSA-N	285.391	2.775	0	50	CFAA	
O=C(c1oc2ccccc2c1Cn1cccn1)N1CCCC1	1875252834	UAXXEDWJRDCHBC-UHFFFAOYSA-N	295.342	2.914	0	50	CFAA	
CC[C@@H](NC(=O)Cc1cccc(C(C)C)c1)c1nc[nH]n1	1875265822	OJEFCYQCSKMTSJ-CQSZACIVSA-N	286.379	2.738	0	50	CFAA	
CC(C)c1ccccc1CC(=O)NC[C@@]1(C)CCCN1	1875315994	PXAHZYIBSZXRDO-QGZVFWFLSA-N	274.408	2.611	0	50	CFAA	
C[C@H](NCCC[S@@](C)=O)c1nccc2ccccc12	1183939656	NIORNSQDLMHFAF-HXPMCKFVSA-N	276.405	2.654	0	50	CFAA	
OCc1ccccc1OCc1ccc(-n2ccnc2)cc1	170621619	HLUXKXAQONIIJY-UHFFFAOYSA-N	280.327	2.944	0	50	CFAA	
O=C(CCc1ccc2ccccc2n1)OCCCCCO	170616666	PONGQACFQRXAEW-UHFFFAOYSA-N	287.359	2.873	0	50	CFAA	
C[C@@H]1C(=O)CC[C@H]1CC(=O)N(C)C[C@@H](C)c1nccs1	281687649	VCZKYVAGAAUIRU-WOPDTQHZSA-N	294.420	2.710	0	50	CFAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)[C@H]1C[C@@H]1c1ccco1	408474285	OCQTWYLKNUCLNZ-OSFYFWSMSA-N	291.391	2.951	0	50	CFAA	
CC/C=C(\C)C(=O)N1CCCC[C@H]1CCC(=O)O	220266063	WZEWZAWPBSWTNO-BCMYLCSRSA-N	253.342	2.589	0	50	CFAA	
O=c1ccc(F)cn1CCc1ccc(F)c(F)c1	190729752	LAXZCPAXJZGDCW-UHFFFAOYSA-N	253.223	2.508	0	50	CFAA	
Cc1cnc(C)c(NCc2cccc(OCC(F)F)n2)n1	195563966	WCEZDGMMYRKOHK-UHFFFAOYSA-N	294.305	2.744	0	50	CFAA	
Cc1cc(C)c(OCC(=O)NCc2ccncc2)c(C)c1	375534	OQIQTJZLEHOSEK-UHFFFAOYSA-N	284.359	2.702	0	50	CFAA	
CO[C@@H]1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2	1704298162	GDLQXSLFHLZKAE-CJNGLKHVSA-N	286.379	2.743	0	50	CFAA	
COC(=O)C[C@@H](C)CC(=O)Nc1cc2ccccc2cn1	1615588641	RYKPNVACZUOLRM-NSHDSACASA-N	286.331	2.763	0	50	CFAA	
C[C@H]1SCCn2c(CCNc3ccccc3)nnc21	1775978252	PLTXEMFACBPVFC-LLVKDONJSA-N	274.393	2.741	0	50	CFAA	
Cc1cc(-c2ccc3nc(O)nc(O)c3c2)c(F)cc1O	1772712521	NTZQNWNUGZDKTL-UHFFFAOYSA-N	286.262	2.861	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)C[C@@H](C)n1cncn1	16578775	AUZUTLCCTSUOCN-SNVBAGLBSA-N	278.743	2.830	0	50	CFAA	
CC1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1	16672168	BBDBUIQLBLULKV-FYRZTWFESA-N	286.419	2.846	0	50	CFAA	
NCc1ccc(Br)cc1OCC(F)F	165960905	IGVRZBSCDNLREI-UHFFFAOYSA-N	266.085	2.552	0	50	CFAA	
O=C(NCCCc1ccccc1)c1ccccc1O	2989649	NCGDIICSZWHCQX-UHFFFAOYSA-N	255.317	2.755	0	50	CFAA	in-vivo
Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1Cl	4867674	KYHNKIMTEBFXQN-UHFFFAOYSA-N	288.800	2.791	0	50	CFAA	
CC(C)(C)OC(=O)n1ncc2cc(N)c(F)cc21	204838789	RVIISSFBMMWRDP-UHFFFAOYSA-N	251.261	2.541	0	50	CFAA	
N=c1cc(-c2nccn2-c2ccc3ncsc3c2)cc[nH]1	1857684820	FVHIZEJHAZXACV-UHFFFAOYSA-N	293.355	2.957	0	50	CFAA	
CCc1ccc(-c2nccn2C[C@H]2CN(C)CCO2)s1	1857714087	LDZJZPACGSNZIZ-GFCCVEGCSA-N	291.420	2.505	0	50	CFAA	
c1cnc2c(-c3ccc(-c4cn[nH]c4)cc3)cnn2c1	1857726883	DVKFGDYCYGXWIR-UHFFFAOYSA-N	261.288	2.786	0	50	CFAA	
O=C(Nc1ccc2oc(C(=O)O)cc2c1)c1ccncc1	439989387	MIECYMBGPLJQBE-UHFFFAOYSA-N	282.255	2.778	0	50	CFAA	
Cc1occc1-c1noc([C@H]2NCCOc3ccccc32)n1	904722526	WLXSXHSKHWSXRJ-AWEZNQCLSA-N	297.314	2.709	0	50	CFAA	
C[C@H](Cc1ccco1)C(=O)N[C@H]1CCc2ncsc2C1	910847968	NSVKDXAZFHSXBX-MNOVXSKESA-N	290.388	2.588	0	50	CFAA	
COc1ccc([C@H]2CCCN2Cc2cnc(C)o2)nc1	934342082	VMMWJZQEOQNXQF-OAHLLOKOSA-N	273.336	2.724	0	50	CFAA	
Cc1cccc(C(=O)CC(=O)c2cccc(C)n2)n1	642882510	FTJPUZRPDMJYJM-UHFFFAOYSA-N	254.289	2.549	0	50	CFAA	
CCC1(CC)CCCN(C(=O)C[C@@H]2CO[C@H](CN)C2)CC1	2325780266	UENSRCGEXXDHAF-CABCVRRESA-N	296.455	2.559	0	50	CFAA	
CCOc1ccc(OCC(=O)c2ccc(O)cc2O)cc1	42746	DITBGNXTELTCDX-UHFFFAOYSA-N	288.299	2.758	0	50	CFAA	biogenic
COC(=O)/C(=C/c1ccc(N)cc1)c1ccccc1	56378	HXCDCAZKPWZTMN-RVDMUPIBSA-N	253.301	2.982	0	50	CFAA	
CCc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1	178617	GYVHNAOCXMJBOI-UHFFFAOYSA-N	286.356	2.836	0	50	CFAA	
Cc1cc(C(=O)Nc2cc(Cl)ccc2O)no1	426265	GVGZOEXHGFJYJP-UHFFFAOYSA-N	252.657	2.594	0	50	CFAA	
Cc1ccc(NC(=O)CSc2ncccn2)cc1	451091	NPKOIAKYMMERKK-UHFFFAOYSA-N	259.334	2.516	0	50	CFAA	
COc1ccc(CC(=O)Nc2cc(C)ccc2O)cc1	1074725	UNOVHVBUNONACL-UHFFFAOYSA-N	271.316	2.890	0	50	CFAA	
CCc1cc(=O)oc2cc(O[C@H](C)C(C)=O)ccc12	2389051	QRPCBZXHJWLZKD-SNVBAGLBSA-N	260.289	2.712	0	50	CFAA	
Cn1ccnc1SCC(=O)Nc1ccc(F)c(Cl)c1	2534580	WAUPUDWYTBLIQS-UHFFFAOYSA-N	299.758	2.943	0	50	CFAA	
CCn1c(S)nnc1COc1ccc(F)c(Cl)c1	2536735	PIPCJYHUOLPCNP-UHFFFAOYSA-N	287.747	2.958	0	50	CFAA	
CNCCOc1c(C)cc(C)cc1Br	2844481	ARCXNTNVRTVMGL-UHFFFAOYSA-N	258.159	2.664	0	50	CFAA	
OCCc1nc2ccccc2n1CCOc1ccccc1	8786091	LLSLRSXHYFOLGS-UHFFFAOYSA-N	282.343	2.650	0	50	CFAA	
CCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1	21301570	SYHGEUNFJIGTRX-ZDUSSCGKSA-N	275.348	2.863	0	50	CFAA	in-vitro
Cc1ccoc1[C@H](C)N[C@@H](C(N)=O)c1ccc(F)cc1	134868582	OZALYYSKRLDMLF-GXFFZTMASA-N	276.311	2.604	0	50	CFAA	
c1cnn(CCCN2CCO[C@H](CC3CCCCC3)C2)c1	20999902	MTYYUSFKNCGMCR-QGZVFWFLSA-N	291.439	2.944	0	50	CFAA	
COc1ccnc(CSC[C@@H]2C[C@H]3CC[C@H]2O3)c1OC	419465968	QBGSGCNTIWOSLL-DMDPSCGWSA-N	295.404	2.900	0	50	CFAA	
COc1c(C)cc(I)cc1C	36533106	VKQAGCXPJUMLEZ-UHFFFAOYSA-N	262.090	2.917	0	50	CFAA	
CCCn1cc(CN[C@H]2COc3ccccc3C2)c(C)n1	20600808	UOULLXKSOFCXHQ-MRXNPFEDSA-N	285.391	2.695	0	50	CFAA	
Fc1ccccc1CN1CCC[C@H](NCc2ccccn2)C1	20785497	JUPUGGDFMAQXSE-KRWDZBQOSA-N	299.393	2.975	0	50	CFAA	
CC/C=C(\C)CN1CCC[C@@H](CCNC(C)=O)C1	67754804	RLKJTWOUNDOAFN-NNSJBKGDSA-N	252.402	2.581	0	50	CFAA	
CC[C@H](C)[C@@H]1NC(=O)N([C@@H]2C[C@H]2c2ccccc2F)C1=O	348884087	BTSRILLLCSASOB-VMXABPDPSA-N	290.338	2.648	0	50	CFAA	
COc1ccc(-c2ccccc2C(=O)NC(C)C)cn1	67713663	ILADDXRDGVKWOD-UHFFFAOYSA-N	270.332	2.895	0	50	CFAA	
OC1(Cc2nc(Cc3cccc(Cl)c3F)no2)CCC1	351148988	IPFRWIUTFQFUGA-UHFFFAOYSA-N	296.729	2.910	0	50	CFAA	
CC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1	22462785	SYPCIDJNWGACTF-UHFFFAOYSA-N	280.287	2.757	0	50	CFAA	
C[C@@H]1CN(CCCOc2ccccc2F)C[C@@H](C)O1	20168069	NHJGDYFTOHMSNE-CHWSQXEVSA-N	267.344	2.704	0	50	CFAA	
CC[C@@H](C)OCC(=O)N1CCCC[C@@H](SC)C1	152159257	DRYPJOMPLQSPRK-VXGBXAGGSA-N	259.415	2.546	0	50	CFAA	
CCc1ccccc1O[C@H](C)C(=O)NCc1ccccn1	20042539	JVMMEBHGURQKFM-CYBMUJFWSA-N	284.359	2.728	0	50	CFAA	
CCc1nnc(CNC(=O)[C@@H](C)c2ccccc2F)s1	355676633	UUDFFGBUHNJALB-VIFPVBQESA-N	293.367	2.660	0	50	CFAA	
Cc1ccc(S(=O)(=O)Cc2ccc(CO)cc2)cc1C	253419882	JUSNRNXAKGBVDF-UHFFFAOYSA-N	290.384	2.770	0	50	CFAA	
O=C(C[C@H]1CCCCO1)N=c1cc(C2CCCCC2)[nH][nH]1	333613027	HAMPHADULBMIKB-CYBMUJFWSA-N	291.395	2.777	0	50	CFAA	
CN(Cc1nccn1C(F)F)C(=O)NC[C@H]1CC=CCC1	124521646	WVUMQSRWXNYYBH-NSHDSACASA-N	298.337	2.776	0	50	CFAA	
CCc1[nH][nH]c(=NC(=O)c2cc(C(C)C)oc2C)c1C	330699294	GGLDHAWGNMZAIX-UHFFFAOYSA-N	275.352	2.980	0	50	CFAA	
O=C(N[C@H]1C=CCCC1)N1CCC[C@@]2(CCCOC2)C1	334302951	FQDSLCOHFIKBLV-GOEBONIOSA-N	278.396	2.697	0	50	CFAA	
COC[C@@H]1CN(CCc2ccc(F)c(F)c2)CC(C)(C)O1	343340740	QOBHFNPINHTEMM-ZDUSSCGKSA-N	299.361	2.633	0	50	CFAA	
Cc1cc(N(C)Cc2cc(C)on2)n2nc(C)c(C)c2n1	72411829	XUTPIWZMEBOXNR-UHFFFAOYSA-N	285.351	2.587	0	50	CFAA	
CCCc1ccc(CN2CCC(N3CCCC3=O)CC2)o1	71405690	FZBIASURENMCEO-UHFFFAOYSA-N	290.407	2.819	0	50	CFAA	
O=C(c1conc1C1CC1)N1CC[C@@H](Oc2ccccc2)C1	377936735	FPZMTMNENORTEH-CQSZACIVSA-N	298.342	2.846	0	50	CFAA	
c1cc(-c2cc(NC3CCC3)n3nccc3n2)ccn1	72472785	PFNCJGSZZYKYCC-UHFFFAOYSA-N	265.320	2.756	0	50	CFAA	
Cc1ncsc1CN[C@@H](C)C1(Br)CC1	863984330	SUYQFWGTYFKURZ-QMMMGPOBSA-N	275.215	2.857	0	50	CFAA	
CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CC=CCC1	72143864	WNCUMNULTAPNMU-ZDUSSCGKSA-N	283.375	2.711	0	50	CFAA	
Cc1noc([C@@H]2CCCN2c2nc(C)nc3c2CCCC3)n1	286362581	KYLKMLUNBQQORD-AWEZNQCLSA-N	299.378	2.697	0	50	CFAA	
Cc1cc(CNc2ccnc(C(N)=O)c2)ccc1Cl	133091284	LMHHAIIJYITQDH-UHFFFAOYSA-N	275.739	2.754	0	50	CFAA	
CC(C)c1ccc(CC(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)cc1	77538809	BAKFHTXTAMPJPK-DLBZAZTESA-N	286.419	2.515	0	50	CFAA	
c1cc2cn[nH]c2cc1CNCc1noc2c1CCCC2	288517006	UEUWVXPEHMVPSH-UHFFFAOYSA-N	282.347	2.720	0	50	CFAA	
O=C(COc1ccc(F)cc1)NCCCC[C@H]1CCCO1	223500514	JRJXDUXQSXFZMI-AWEZNQCLSA-N	295.354	2.670	0	50	CFAA	
COc1ccc(C(=O)CNCc2ccccc2)cc1	49845405	WYMUOZYOTHERNN-UHFFFAOYSA-N	255.317	2.668	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2ccnn2C(C)C)cn1	426489649	OMIUXUBLZCOKOQ-LBPRGKRZSA-N	272.352	2.658	0	50	CFAA	
Cn1ncnc1CO[C@H](c1ccccc1)C(F)(F)F	91381998	FQVIEKAALNAIBZ-LLVKDONJSA-N	271.242	2.635	0	50	CFAA	
Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	239038850	FAWBONFVDJZXSI-DUBDDPSESA-N	287.746	2.960	0	50	CFAA	
CSCCc1nc(-c2ccc(C)s2)n(C)n1	91745625	YWNSXIUGZPGFCL-UHFFFAOYSA-N	253.396	2.758	0	50	CFAA	
COCC[C@@H]1CCCN(CC(=O)Nc2cccc(C)c2)C1	244899630	ZNAVULQWFKIUIJ-HNNXBMFYSA-N	290.407	2.682	0	50	CFAA	
Cc1ccc(C(=O)N2CCCC[C@H]2c2nnc[nH]2)c(F)c1	296348264	DRANSKSCURKXOU-ZDUSSCGKSA-N	288.326	2.620	0	50	CFAA	
COc1ccc(OCCCN2C[C@H]3CC[C@H]2C3)cc1	249761848	NGBGIEPSPGYJDQ-KBPBESRZSA-N	261.365	2.948	0	50	CFAA	
Cn1ccc(NC(=O)N2CCC[C@H]2Cc2ccccc2)n1	299596451	DUUGMULUQPROHX-AWEZNQCLSA-N	284.363	2.659	0	50	CFAA	
C[C@H](CN)Oc1cccc(CN(C)Cc2ccoc2)c1	299781795	WLYWWVVWXSTJRO-CYBMUJFWSA-N	274.364	2.638	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@]2(CC[C@@H](O)C2)C1	606301578	MMBMNROEWAATPC-RISCZKNCSA-N	255.358	2.549	0	50	CFAA	
CC1(C)CNCc2cnn(-c3ccc(F)cc3)c2C1	536948734	LVHFLOHYCJWELB-UHFFFAOYSA-N	259.328	2.683	0	50	CFAA	
CCCCn1nc(C(C)C)nc1-c1cncnc1C	822888883	QAPVPJIZBXAQNN-UHFFFAOYSA-N	259.357	2.967	0	50	CFAA	
Cc1ncc(C(C)C)c(NC[C@H](CO)C(C)C)n1	828650143	KQOBBXYVJYRTLQ-GFCCVEGCSA-N	251.374	2.585	0	50	CFAA	
O=C(c1cnc2c(cnn2C2CCCC2)c1)N1CCCC1	1875254671	OOPJURFONZISNI-UHFFFAOYSA-N	284.363	2.782	0	50	CFAA	
CC1(C)CC(NC2CSCCSC2)CC(C)(C)N1	1506404953	WHHANMZSTAEBQY-UHFFFAOYSA-N	288.526	2.734	0	50	CFAA	
CC(=O)c1cc(CN(C)CCN(C)C2CCCC2)n(C)c1	952966382	SWVWIKDSKDJSII-UHFFFAOYSA-N	291.439	2.534	0	50	CFAA	
C[C@H]1CN(c2ccc(Cl)cn2)CCN1c1ccncc1	882821549	AYEPCNLSUYENKO-LBPRGKRZSA-N	288.782	2.845	0	50	CFAA	
O=C(NCC1CC1)c1cc2c([nH]c3ccccc32)c(=O)s1	952987844	YKDIPAVHPOJENU-UHFFFAOYSA-N	298.367	2.883	0	50	CFAA	
Oc1ncc(CN2CCCC[C@H]2C2(O)CC2)c2ccccc12	1413013041	XDICIRZZELGHAR-INIZCTEOSA-N	298.386	2.820	0	50	CFAA	
Cc1ccc(CN[C@@H](C)[C@H]2COC(C)(C)O2)s1	1775999394	LIVFXUMJYOHFBH-CMPLNLGQSA-N	255.383	2.686	0	50	CFAA	
CC(C)Cn1cc(NC(=O)NC2Cc3ccccc3C2)cn1	274035611	ODNVRRVPVWLDDS-UHFFFAOYSA-N	298.390	2.828	0	50	CFAA	
O=C(N[C@H]1CCC[C@H]1CCO)c1cccc2cnccc12	275151336	SJRUHSAXISCTIE-LRDDRELGSA-N	284.359	2.516	0	50	CFAA	
COC(=O)[C@H](NCC1CC1)c1ccc(OC)c(Cl)c1	86595614	MLIWZBFTDAEUIQ-CYBMUJFWSA-N	283.755	2.562	0	50	CFAA	
CCOC(=O)c1ncsc1NC(=O)c1ccsc1	170617600	QVWLYHFEVLNCEJ-UHFFFAOYSA-N	282.346	2.634	0	50	CFAA	
FC(F)[C@@H]1CCN1c1ccnc(-c2ccccc2)n1	408524047	PQLKUZQYORLYIN-NSHDSACASA-N	261.275	2.987	0	50	CFAA	
CC(C)n1ccc(C(=O)N2C[C@H](C3CC3)[C@@H]2C2CC2)n1	408520463	GPJPPKAOEYAWJN-HIFRSBDPSA-N	273.380	2.725	0	50	CFAA	
C[C@H](c1ccc(Cn2cc(C(N)=O)cn2)cc1)C(F)(F)F	642220514	LOEDSOPUKVSTIR-SECBINFHSA-N	297.280	2.696	0	50	CFAA	
COCc1csc(NC(=O)Nc2ccsc2)n1	191468763	ZSPNRHTUCRLNIE-UHFFFAOYSA-N	269.351	2.995	0	50	CFAA	
c1ccc(-c2nc(N3CCC[C@]4(CCOC4)C3)no2)cc1	649517500	ZVKUOMPUBCPOPH-INIZCTEOSA-N	285.347	2.744	0	50	CFAA	
CCCCS(=O)(=O)Nc1cccc(Br)c1	6706590	WOLUSBFKEYJWHT-UHFFFAOYSA-N	292.198	2.991	0	50	CFAA	
CCOc1cc(C)c(S(=O)(=O)N(C)C)cc1C(C)C	7616268	UWSWIFUEJTXWLS-UHFFFAOYSA-N	285.409	2.767	0	50	CFAA	
COC(=O)c1cc(Br)cc2c1ccn2C	146057603	XKKFXYZBTHKXGB-UHFFFAOYSA-N	268.110	2.727	0	50	CFAA	in-vitro
CCCOCCN1CCC[C@@H](C(=O)CC(C)C)C1	1704304336	DATMFVNGUYIVHD-CQSZACIVSA-N	255.402	2.740	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)Nc1ccc3c(c1)OCO3)C2	1775984338	PLICWPGGNLDLJR-BMIGLBTASA-N	274.320	2.679	0	50	CFAA	
CC(=O)c1ccc(C(=O)NCc2csc(C)n2)cc1	19228543	NHECHFWDSQVWPN-UHFFFAOYSA-N	274.345	2.584	0	50	CFAA	
Cc1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1	2958268	YNKIKIDQLRHWKU-UHFFFAOYSA-N	296.370	2.867	0	50	CFAA	
O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCCC1	3907759	KYCZGXMLSISGNR-UHFFFAOYSA-N	272.304	2.673	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)Nc2nc(C)cs2)[C@@H](C(=O)O)C1	6698489	RILOIBWITMBKQV-MNOVXSKESA-N	294.376	2.837	0	50	CFAA	
Oc1cc(Cn2ccnc2-c2cccc3cnccc23)on1	1857687022	NRQZWWFIOANIBX-UHFFFAOYSA-N	292.298	2.840	0	50	CFAA	
O=C(c1ccc(Br)cc1)C1CCNCC1	2527189	NVAKSNKROARJQQ-UHFFFAOYSA-N	268.154	2.631	0	50	CFAA	in-vitro
CCCCC(=O)NC(=S)Nc1cccc(C(=O)O)c1C	3000508	JXNSDKVOSCLNMG-UHFFFAOYSA-N	294.376	2.696	0	50	CFAA	
Cc1ccccc1[C@@H](CC(=O)O)NC(=O)C[C@@H]1C=CCC1	237590354	KDEOOXQXOLUSPL-UKRRQHHQSA-N	287.359	2.983	0	50	CFAA	
C1CCN2C[C@H](c3noc([C@@H]4C[C@H]4C4CC4)n3)OC[C@@H]2C1	333618843	IBMMUQYNBKUOOE-IGQOVBAYSA-N	289.379	2.509	0	50	CFAA	
COCC1(NC(=O)Nc2cnn([C@@H](C)C3CC3)c2)CCC1	252496518	PKGJBFLLBZTRJA-NSHDSACASA-N	292.383	2.545	0	50	CFAA	
C[C@@H](NS(=O)(=O)c1ccccc1F)[C@H]1C[C@H]2CC[C@H]1C2	251601138	OXRFIRDDQPAWKP-MROQNXINSA-N	297.395	2.929	0	50	CFAA	
Cc1ccc(C(=O)NCCNC2CCCCCC2)o1	122240195	SFRUKAGMSGWLCZ-UHFFFAOYSA-N	264.369	2.630	0	50	CFAA	
CC(=O)c1ccccc1NC(=O)COc1ccccc1	5495820	UKIVHBUFHRHBNV-UHFFFAOYSA-N	269.300	2.907	0	50	CFAA	
C[C@@H]1CCCN(C(=O)C2CCC(F)(F)CC2)[C@H]1C(=O)O	235299365	UZLPSHDWYUHFSC-MWLCHTKSSA-N	289.322	2.524	0	50	CFAA	
CCCn1ccc(CN2CC[C@H](C(=O)O)CC23CCC3)n1	2325788135	NUFCXVCMRARXJM-ZDUSSCGKSA-N	291.395	2.512	0	50	CFAA	
O[C@H](CNCc1ccc2c(c1)CCCC2)c1ccoc1	2325797337	COPAINRTJSXJIC-QGZVFWFLSA-N	271.360	2.982	0	50	CFAA	
O=C1CCC[C@@H](C(F)(F)C(=O)N2CC[C@H](C3CC3)C2)C1	2325798654	MUNIEOFZCSGRJL-NWDGAFQWSA-N	285.334	2.640	0	50	CFAA	
CN(C)CCNC(=O)c1ccc(-c2ccccc2)cc1	94296	FUJVDDLWYRCUSK-UHFFFAOYSA-N	268.360	2.645	0	50	CFAA	
OCCN(CCc1ccccc1)Cc1ccccc1	278323	KDROITVJGBMCNC-UHFFFAOYSA-N	255.361	2.724	0	50	CFAA	
CCOc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	292659	IVEJRVMYSFAPPE-ZIAGYGMSSA-N	291.347	2.915	0	50	CFAA	
COCCc1nnc2n1CC[C@@H](c1ccccc1)CC2	2356143338	DBGMJRVGUWDULK-AWEZNQCLSA-N	271.364	2.587	0	50	CFAA	
COc1cccc(-c2ccnc3nc(SC)nn23)c1	57530952	CHPVDOGJJHYMPL-UHFFFAOYSA-N	272.333	2.522	0	50	CFAA	
C[C@@H](NCC(C)(C)C(N)=O)c1ccc(Cl)s1	134818806	QJULAGKLCPISDP-SSDOTTSWSA-N	260.790	2.564	0	50	CFAA	
S[Si](c1ccccc1)(c1ccccc1)c1ccccc1	170153460	MQDRKELSDPESDZ-UHFFFAOYSA-N	292.479	2.583	0	50	CFAA	
Cc1csc(Cc2nncn2-c2cccc(F)c2)n1	67982856	UROAGLTVSOYNEI-UHFFFAOYSA-N	274.324	2.762	0	50	CFAA	
CCc1c(C)nn(CCNc2nc(C)cc(C)n2)c1C	65526055	BSVLELOFARZIEY-UHFFFAOYSA-N	273.384	2.581	0	50	CFAA	
CC(C)(C)n1cc(-c2noc(/C=C/[C@H]3CCOC3)n2)cn1	351109769	MFEXOOHLNRCGFC-ZWNMCFTASA-N	288.351	2.738	0	50	CFAA	
COCCN[C@H](C)Cc1cccc(C(F)(F)F)c1	23281008	ARFRYVDNEOFHDW-SNVBAGLBSA-N	261.287	2.872	0	50	CFAA	
Cc1nnc([C@@H]2CCCN2C(=O)N2[C@H](C)CCC[C@H]2C)o1	252476946	FGASQHBNOQKFEU-WZRBSPASSA-N	292.383	2.898	0	50	CFAA	
Cn1cc(-c2ccccc2)c(NC(=O)NCC2CC2)n1	252490644	KYIUBJWYPDOYLE-UHFFFAOYSA-N	270.336	2.619	0	50	CFAA	
Cc1[nH]c2c([C@H]3NCCc4[nH]cnc43)cccc2c1C	67756272	LSERCHCARXYWQF-OAHLLOKOSA-N	266.348	2.743	0	50	CFAA	
Cc1[nH]cnc1CN1CCCC[C@@H]1c1ccccn1	215411283	NIIYEISGRIAUML-OAHLLOKOSA-N	256.353	2.840	0	50	CFAA	
Cc1cc(NCCCN2CCCC2)n2nc(C)c(C)c2n1	72473728	LMUQKYMYUMXKOK-UHFFFAOYSA-N	287.411	2.552	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@@H](N)[C@H](C)CC)s1	155253016	YGRBXSLXVVZPQC-KOLCDFICSA-N	284.429	2.583	0	50	CFAA	
CO[C@@H]1CCCN(CCC(=O)Nc2cccc(F)c2)CC1	363680425	XVLWYUDGKRFUKA-OAHLLOKOSA-N	294.370	2.655	0	50	CFAA	
O=C(N=c1cccn[nH]1)N1CCCC[C@H]1c1ccccc1	364968589	PGZBVFCMTQNFPE-AWEZNQCLSA-N	282.347	2.658	0	50	CFAA	
COc1ccccc1OCCCc1ccccc1C(N)=O	77504620	GKNLLGDJXIFSKT-UHFFFAOYSA-N	285.343	2.806	0	50	CFAA	
CC[C@@H]1CC[C@H](C)N(C(=O)c2ccc3nc(O)[nH]c3c2)C1	334761993	TWIYJZFNFCGWDU-WDEREUQCSA-N	287.363	2.919	0	50	CFAA	
C[C@H]1OCC[C@H]1NC(=O)N(Cc1ccc(F)cc1)C1CC1	130282516	UHVSEHGXEJPBLW-IAQYHMDHSA-N	292.354	2.677	0	50	CFAA	
COc1cccc([C@H](C)Nc2cc(C3CC(O)C3)ncn2)c1	219805868	GHXBHXSYXWWACP-XGNXJENSSA-N	299.374	2.897	0	50	CFAA	
COC(=O)COc1ccc(NC(=O)OC(C)(C)C)cc1	83501851	DJNXHBLPXWNONQ-UHFFFAOYSA-N	281.308	2.585	0	50	CFAA	
Cc1ccc(CCC(=O)NC[C@@H]2CCCOC2)cc1C	220360644	BRSJQCYHTAABMC-INIZCTEOSA-N	275.392	2.779	0	50	CFAA	
COc1ccc2cc(CN3C[C@@H]4CN(C)C[C@@H]4C3)ccc2c1	194535213	UIVFRUFQIKYIHU-HDICACEKSA-N	296.414	2.842	0	50	CFAA	
Cc1ccsc1CCNc1cc([C@H]2C[C@@H](N)C2)ncn1	220203311	WPGBYBLHXFDSDN-HAQNSBGRSA-N	288.420	2.706	0	50	CFAA	
COc1c(C)c(C(C)(C)C(=O)O)c(C)c(C)c1O	86032631	DNHYCTYSELOUBB-UHFFFAOYSA-N	252.310	2.688	0	50	CFAA	
O=c1cc(N2CCCCC2)cnn1C/C=C/c1ccccc1	95391823	MCIZXXGURZPEII-JXMROGBWSA-N	295.386	2.947	0	50	CFAA	
CCc1nnc(NCCOc2cccc3ccc(C)nc23)o1	95378395	PBWDBYJCVHWSOI-UHFFFAOYSA-N	298.346	2.980	0	50	CFAA	
COCCC[C@@H]1CCCN(c2ccncc2F)C1	96163092	UKWVBUHQXCQOPM-LBPRGKRZSA-N	252.333	2.864	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1cnc(N)cc1C)C2	95520630	SYGJCWADJUJQJQ-LBPRGKRZSA-N	284.359	2.775	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCC(F)(F)CC1	96028668	JALIUBZVGPQDJB-VIFPVBQESA-N	293.310	2.790	0	50	CFAA	
Cc1cc(C)n([C@H]2CCN(C3CCSCC3)C2)n1	244633480	GDRRUAXHDZFXIR-AWEZNQCLSA-N	265.426	2.642	0	50	CFAA	
C[C@@H](NC[C@@H](CCO)c1ccccc1)C1(Cl)CC1	863984631	XHQFIAHMTPVGGE-TZMCWYRMSA-N	267.800	2.902	0	50	CFAA	
COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2CO)cc1	252481392	CKJNBFHVKVYIDL-MJGOQNOKSA-N	297.398	2.903	0	50	CFAA	
COc1ccc(C(=O)O)nc1-c1ccc(F)c(F)c1	534639489	WRMNRBTYQXZBGV-UHFFFAOYSA-N	265.215	2.734	0	50	CFAA	
NCc1cc(F)c(Br)cc1Br	263623107	DSASPWWWJGFDDU-UHFFFAOYSA-N	282.938	2.809	0	50	CFAA	
OCc1nc2ccccc2n1Cc1ccn(C2CCCC2)n1	268634935	YNSZFLORUROWSM-UHFFFAOYSA-N	296.374	2.889	0	50	CFAA	
Cc1nonc1CN1CC[C@H](c2ccc(F)cc2)C1	268048650	UAIQXCYEXSLKOW-LBPRGKRZSA-N	261.300	2.507	0	50	CFAA	
Cc1oncc1C(=O)Nc1ccccc1CN1CCCC1	828205351	CEUPXRITOGNBAJ-UHFFFAOYSA-N	285.347	2.831	0	50	CFAA	
CC(C)=CCC[C@H](C)NCC1(N(C)C)CCN(C)CC1	823759623	XZUFQIUWUPFVJB-INIZCTEOSA-N	281.488	2.737	0	50	CFAA	
CC[C@@H](NC(=O)c1nccn1C)c1ccc(C)cc1	822655542	JLFJNBFZJNCIKL-CYBMUJFWSA-N	257.337	2.610	0	50	CFAA	
CN(CCc1nc2ccc(F)cc2[nH]1)C[C@@H]1CCCOC1	670439154	QGAPBDUWJKCLRY-LBPRGKRZSA-N	291.370	2.603	0	50	CFAA	
C[C@@]1(O)CCCN(c2nc(-c3cccc(Cl)c3)no2)C1	270869908	BPGTZEWWYYXTLC-CQSZACIVSA-N	293.754	2.741	0	50	CFAA	
C=CC(=O)N[C@H](C)[C@H](c1ccccc1Cl)n1cccn1	1875367411	SSIUSCWRMRZSHE-IAQYHMDHSA-N	289.766	2.817	0	50	CFAA	
c1cnc(Oc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)nc1	1875381231	OCINYYQWCHSRBH-XOBRGWDASA-N	297.358	2.742	0	50	CFAA	
COc1ncc(NC(=O)c2cc(-c3ccco3)[nH]n2)cc1C	1875344005	BJJADLKPIQOOFZ-UHFFFAOYSA-N	298.302	2.634	0	50	CFAA	
Cn1cc(C[N@]2C[C@@H]2COc2ccc3c(c2)CCCC3)cn1	1875379646	SQVJMMFRAAEROG-DYESRHJHSA-N	297.402	2.562	0	50	CFAA	
Cc1nc(-c2ncccn2)nc(N2CC(CC3CC3)C2)c1C	1875305309	PVVWEYGYVDPIRY-UHFFFAOYSA-N	295.390	2.787	0	50	CFAA	
Cc1[nH]nc(C(=O)N2CC(C)(C)[C@H]2c2ccccc2)c1O	952887990	XXWUQNSRQNRDCK-CQSZACIVSA-N	285.347	2.647	0	50	CFAA	
CC[C@H](C(=O)NCCC1CCCCC1)N(C)CC	952979984	QBGYJTXWHGWVIH-CQSZACIVSA-N	254.418	2.803	0	50	CFAA	
C1=C[C@@H]2C[C@H]1C[C@@H]2c1nc(CCCN2CCCC2)no1	43610085	CJKXJUDNCMBBLA-MJBXVCDLSA-N	273.380	2.778	0	50	CFAA	
C[C@@H]1CN(Cc2ccc(F)cn2)CCN1C1CCCC1	952884050	SJWUOJXMIABZAR-CYBMUJFWSA-N	277.387	2.669	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C[C@@H]1CCCO1	890459411	VDCBJVMIQBVXPW-HNNXBMFYSA-N	299.374	2.604	0	50	CFAA	
Cc1cc(C)cc(OCCNC2CC(CC(=O)O)C2)c1	1353921650	KBYCSDJUQVTLKZ-UHFFFAOYSA-N	277.364	2.525	0	50	CFAA	
C[C@H](c1cccc(Br)c1)N1CC[C@H](C(=O)O)C1	86789593	NMBHVYMBXOAZTC-KOLCDFICSA-N	298.180	2.917	0	50	CFAA	
CC1(C)CN(CCNc2ccc3ccccc3n2)CCO1	170640508	UZJCVXHZWUQQGZ-UHFFFAOYSA-N	285.391	2.758	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@]2(CCCN2)CC1	95743205	OWZXTCUXFLJUDF-CQSZACIVSA-N	254.374	2.530	0	50	CFAA	in-vitro
O=C(c1cc[nH]c1)N(Cc1ccccc1)[C@@H](CO)C1CCC1	585089828	JSLYPMNHRDPHER-KRWDZBQOSA-N	298.386	2.818	0	50	CFAA	
COCc1ccc(CN(C)Cc2ccns2)cc1	585138125	PEQPVUKASHETHF-UHFFFAOYSA-N	262.378	2.922	0	50	CFAA	
COC[C@@H]1CCC[C@@H]1NC(=O)CCC(=O)c1ccccc1	1074596853	ZPWJIBCCOWBIKR-GJZGRUSLSA-N	289.375	2.581	0	50	CFAA	
FCCCNCc1cnc(-c2cccnc2)s1	225484125	KXLWXFNTNSCZBX-UHFFFAOYSA-N	251.330	2.654	0	50	CFAA	
COc1cccc(-c2ccc3c(c2)C[C@@H](CO)O3)c1OC	649424363	UWURKUGQPJTXHO-ZDUSSCGKSA-N	286.327	2.667	0	50	CFAA	
Cc1cnc(C(C)(C)NC(=O)c2nccnc2Cl)s1	906929484	QURAFFDQBOEZHZ-UHFFFAOYSA-N	296.783	2.560	0	50	CFAA	
COC[C@@](C)(NCc1ccc2c[nH]nc2c1)C(F)(F)F	662186715	UZTRHQAINMYCIT-GFCCVEGCSA-N	287.285	2.620	0	50	CFAA	
Oc1cccnc1CN1CC[C@]2(CCc3ccccc3O2)C1	577330939	KKDRZVRWJWQJGD-GOSISDBHSA-N	296.370	2.757	0	50	CFAA	
Ic1nccc2ccccc12	331153	FDDBUIWRNBGXHB-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	in-vitro
Cc1nc([C@H]2CCCN2c2ncc(Cl)cc2F)no1	408098676	HDLNXCYWVQSKDF-SNVBAGLBSA-N	282.706	2.907	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNc2cccc(C(=O)O)c2C1	231366185	BOJUVIGMOGYDAZ-UHFFFAOYSA-N	292.335	2.547	0	50	CFAA	
CCOC(=O)c1sc(NC(=O)c2ccoc2C)nc1C	369049	SVFCJMIDJSFRJF-UHFFFAOYSA-N	294.332	2.782	0	50	CFAA	
CCn1ccnc1CN(C)[C@H](C)c1nccs1	215056848	FSQUKLYPIBRFBU-SNVBAGLBSA-N	250.371	2.553	0	50	CFAA	
Cc1nccn1CCN(C)C[C@H](C)c1ccccc1	215837223	AGEXNNVHENSWQQ-AWEZNQCLSA-N	257.381	2.927	0	50	CFAA	
COC(=O)c1ccc(OCC(=O)c2ccc(F)cc2)cc1	473938	YUUDREWKWNUNCU-UHFFFAOYSA-N	288.274	2.874	0	50	CFAA	
CC[C@H]1CCc2nnc(-c3oc(C)nc3C)n2CC1	1772807410	VHDYUHGQOWDLLN-NSHDSACASA-N	260.341	2.912	0	50	CFAA	
CC(C)CN1C(=O)C(=O)c2cc(Br)ccc21	11612457	NTXZGEHTHGIUBL-UHFFFAOYSA-N	282.137	2.634	0	50	CFAA	
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)ccc1F	13321511	UKZRINCYGSEICB-JOYOIKCWSA-N	289.347	2.822	0	50	CFAA	
OC12C[C@H]3C[C@@H](C1)CC(NCc1cccs1)(C3)C2	13728166	WBYKKWHAZQXORB-AVJIGQEQSA-N	263.406	2.921	0	50	CFAA	
CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)C(C)C	5053967	CBOCPOXZMHLLFT-UHFFFAOYSA-N	286.375	2.923	0	50	CFAA	
CC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1	2881422	BMVFFPXTCNVJHU-UHFFFAOYSA-N	281.271	2.724	0	50	CFAA	
Fc1ccc(NC(=S)NCCN2CCCCC2)cc1	4750364	DMDXFERDNSNZTI-UHFFFAOYSA-N	281.400	2.598	0	50	CFAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncc(F)cc1F	1857706043	HYIJTRRRJVSEKS-UMNHJUIQSA-N	280.318	2.916	0	50	CFAA	
Cn1nccc1-c1nnc2n1CC1(CCCCCC1)C2	1857693550	BGJWZSAJEBZTHO-UHFFFAOYSA-N	271.368	2.575	0	50	CFAA	
COc1ccc(CC(=O)N(C)c2ccccc2)cc1	29284	TWQUUYSIDTVSEK-UHFFFAOYSA-N	255.317	2.901	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)c1ccc(Cl)o1)c1cccs1	221292851	IYMBLJKKLKCDHK-SSDOTTSWSA-N	299.735	2.940	0	50	CFAA	
O=C(NCCC1=CCCCC1)C(=O)Nc1cccc(F)c1	2993960	UQGODANYOAYSON-UHFFFAOYSA-N	290.338	2.771	0	50	CFAA	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1	19415426	OUOCJOYAOSCKKP-SNVBAGLBSA-N	264.325	2.538	0	50	CFAA	in-vitro
N[C@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]1c1ccccc1	261746738	SSNWCEZBVVDBRS-BBWFWOEESA-N	286.419	2.956	0	50	CFAA	
O=C1CCN(C(=O)c2ccc(Cl)o2)[C@H](C2CC2)C1	585125537	WSQZRLVLBKMSEX-JTQLQIEISA-N	267.712	2.517	0	50	CFAA	
Cc1noc(C)c1N1C(=O)CN([C@@H](C)c2ccccc2)C1=O	900219402	NGOIHNVHGCWNGD-NSHDSACASA-N	299.330	2.821	0	50	CFAA	
CC(C)c1nccnc1NC(=O)Cc1ccn(C(C)C)n1	906423650	GCXPUWPXYXYVAN-UHFFFAOYSA-N	287.367	2.559	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1C[C@@]2(C)C(=O)O	1857784152	GHUVUMLNLXGPBT-MYQWFSQQSA-N	283.368	2.791	0	50	CFAA	
C[C@H]1CN2CCCC[C@H]2CN1Cc1cccc(F)c1	225323830	KGQDKQBTTVUIMI-BBRMVZONSA-N	262.372	2.884	0	50	CFAA	
Cc1cc([C@@H]2CCCN2S(=O)(=O)c2ccccc2)on1	21719648	WKSYLSMMSPZRDN-ZDUSSCGKSA-N	292.360	2.509	0	50	CFAA	
C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	263499391	KKTZOWRLEUOUHD-QMVSFRDZSA-N	279.380	2.524	0	50	CFAA	
Cc1cc(C)nc(N[C@H](CN(C)C)c2ccccc2)n1	65382761	UJNIQWWQWGVBRT-OAHLLOKOSA-N	270.380	2.808	0	50	CFAA	
CCOc1nc(NC2CCC3(CC2)C[C@H]3N)ncc1Cl	2325770872	XYARFRPVAJFHDE-GOSTWBGLSA-N	296.802	2.601	0	50	CFAA	
COc1ccc(N[C@H](C)c2nc(-c3cccnc3)no2)cn1	2332237349	NRIYCPMXDGNIGR-SNVBAGLBSA-N	297.318	2.708	0	50	CFAA	
Cc1ccc(NCC(=O)n2nc(C)cc2C)c(C)c1	87026	IFFLZIIDNAGGKV-UHFFFAOYSA-N	257.337	2.869	0	50	CFAA	
CCOC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2	134990	JMTDUNDCFKPJFA-SSDOTTSWSA-N	282.365	2.540	0	50	CFAA	
Nc1sc2c(c1C(=O)NC1CCCC1)CCCC2	2558484	QAGLYPZARQJAHK-UHFFFAOYSA-N	264.394	2.882	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccsc1	2585846	ASXVJQPFJWSOQX-SECBINFHSA-N	271.338	2.789	0	50	CFAA	
CC(C)Oc1nccn2c(-c3ccncc3F)cnc12	2356157225	GAJMCOIGRQFIAD-UHFFFAOYSA-N	272.283	2.718	0	50	CFAA	
Cc1c(-c2nccn2C2CC2)c(=O)n(-c2ccccc2)n1C	2356168295	XSYOIWYMEZUQRB-UHFFFAOYSA-N	294.358	2.683	0	50	CFAA	
C1CSC(SCCSC2=NCCS2)=N1	4831607	YABFTNLBLUPEII-UHFFFAOYSA-N	264.466	2.658	0	50	CFAA	
CN(C[C@@H](O)COc1ccccc1F)C1CCCCC1	4993546	WNNCLIQBKNSDEV-CQSZACIVSA-N	281.371	2.830	0	50	CFAA	
O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12	6116596	UWQJWDYDYIJWKY-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic,in-vivo
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(C2CCCC2)CC1	100610179	WWMADOQKXVKTKF-HRCADAONSA-N	260.425	2.759	0	50	CFAA	
Cc1ccccc1OCc1n[nH]c(-c2ccncc2)n1	8048416	STFRTDWKFGEPGL-UHFFFAOYSA-N	266.304	2.754	0	50	CFAA	
CCCN(CCOC)c1nc(C)nc2sccc12	55393685	SLAZUKVATCQFKV-UHFFFAOYSA-N	265.382	2.863	0	50	CFAA	
CC(C)CN(C[C@H](O)c1ccc(F)cc1)c1cnccn1	135103251	CJHCYKVCAUKQOJ-HNNXBMFYSA-N	289.354	2.812	0	50	CFAA	
CCCCN(Cc1ccco1)C(=O)C(=O)c1ccco1	55054698	JETJCXYWAUUIKV-UHFFFAOYSA-N	275.304	2.884	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN(C)CCC(C)C	51451257	NTLJVWSVOCHAFO-OAHLLOKOSA-N	265.397	2.713	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@H]2CC[C@H]3C[C@@H]3C2)cc1	421739624	DASIUDDNLPYAJD-GVDBMIGSSA-N	286.419	2.801	0	50	CFAA	
CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1C=O	66054302	AJHPFYORBMFGTP-UHFFFAOYSA-N	274.242	2.898	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2cnsn2)[C@H]2CCCC[C@H]21	229360285	TVDWQNZNTCOJHF-SCVCMEIPSA-N	265.382	2.579	0	50	CFAA	
c1ccc(-c2cnn3cc(CN4CCCC4)cnc23)cc1	67855009	ADMBXFOVSBRFGE-UHFFFAOYSA-N	278.359	2.992	0	50	CFAA	
Cc1[nH]ccc1C(=O)NCCCc1nc2ccccc2n1C	176600119	QENKFFJZIBCSTQ-UHFFFAOYSA-N	296.374	2.572	0	50	CFAA	
CCCc1cnc(C)nc1-c1ccc(S(C)(=O)=O)cc1	67975071	CRPMHQFBTDSXEN-UHFFFAOYSA-N	290.388	2.808	0	50	CFAA	
COc1ccc2oc(N3CCC[C@@H](CC(=O)O)C3)nc2c1	34924851	ZUWMFFMEUOJCAV-JTQLQIEISA-N	290.319	2.528	0	50	CFAA	
Cc1ccc(-c2ccn([C@@H](C)C(=O)N(C)C)n2)cc1	60203274	WJAMCEOKFOCDDF-LBPRGKRZSA-N	257.337	2.508	0	50	CFAA	
COc1ccc(OC)c([C@H](O)[C@H](C)NC(C)(C)C)c1	57210	TWUSDDMONZULSC-IINYFYTJSA-N	267.369	2.514	0	50	CFAA	biogenic,in-man
CCc1cc(C(=O)NC[C@H]2CCC[C@@H](CO)C2)oc1CC	360640485	PNUOBUCEARNFBK-QWHCGFSZSA-N	293.407	2.933	0	50	CFAA	
N[C@H]1CCN(Cc2ccccc2OC2CCCC2)C1	215995853	RETTZWNJCWWFLG-AWEZNQCLSA-N	260.381	2.541	0	50	CFAA	
Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	39599691	LLDYYDVBNYAQJM-UHFFFAOYSA-N	259.149	2.581	0	50	CFAA	
CC(C)[C@H](NCc1cscn1)[C@H](CO)C(C)C	449510699	LSRLTWANPOTKJH-OLZOCXBDSA-N	256.415	2.522	0	50	CFAA	
C[C@H]1OCC[C@@]1(C)NC(=O)Cc1ccccc1Cl	334411394	LEKCKOFQVHKTNF-QMTHXVAHSA-N	267.756	2.566	0	50	CFAA	
CC(C)(C)[C@H](N)C(=O)N1CC[C@H](Cc2ccc(F)cc2)C1	158811816	JJTJGWQLHFAFAW-UKRRQHHQSA-N	292.398	2.590	0	50	CFAA	
Cc1csc2c(N3CCCn4cncc4C3)ncnc12	72135371	OTPRVSVWGNYOSN-UHFFFAOYSA-N	285.376	2.607	0	50	CFAA	
Cc1ccccc1[C@@H](Cn1ccnc1-c1c[nH]cn1)N(C)C	72470444	DIGHAJRRMXJTSP-MRXNPFEDSA-N	295.390	2.885	0	50	CFAA	
O[C@@H](C[C@H]1CCCN1c1cnccn1)c1ccccc1	266205974	LDSQNSAVTKUENV-CABCVRRESA-N	269.348	2.569	0	50	CFAA	
C[C@@H]1CN(Cc2cn(C)nc2-c2cccs2)CCCO1	180028150	JGBPYTACMOKCAA-GFCCVEGCSA-N	291.420	2.759	0	50	CFAA	
O=C(c1ccco1)N1CC[C@H](Oc2ccccc2)C1	335482809	YHANZIZMMZELKH-ZDUSSCGKSA-N	257.289	2.573	0	50	CFAA	
Cc1nnc(-c2ccc(C(=O)N3CC[C@@H](C4CC4)C3)cc2)o1	535723347	YVGOCYBSAXRZFM-OAHLLOKOSA-N	297.358	2.917	0	50	CFAA	
Cc1ccnc(NCCCSc2nnc(C)s2)n1	95372782	YKVVTNBJASBSIW-UHFFFAOYSA-N	281.410	2.539	0	50	CFAA	
CCn1ccnc1C1CCN(c2nccs2)CC1	91625666	FUXGETGLUQVGQT-UHFFFAOYSA-N	262.382	2.744	0	50	CFAA	
CC(=O)c1cc(CN(C)[C@@H](C)Cc2cnccn2)cs1	97772808	IHVHMDWTJCIANW-NSHDSACASA-N	289.404	2.804	0	50	CFAA	
C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]1(O)C(F)(F)F	261508841	XNCBBXNFTMSZIV-KWQFWETISA-N	283.290	2.557	0	50	CFAA	
Cc1cnn([C@@H](C)CNC(=O)c2sccc2Cl)c1	534676267	VHOVQUROMOWGBO-VIFPVBQESA-N	283.784	2.897	0	50	CFAA	
C[C@@H]1CN(c2cncc(OCC3CCCC3)n2)CCCO1	185341740	GFWXTFKDNQOVED-CYBMUJFWSA-N	291.395	2.661	0	50	CFAA	
CN(C)C[C@@H]1CCN(c2ccnc3ccccc23)C1	293176444	VOQWBTHFNQRTMO-ZDUSSCGKSA-N	255.365	2.623	0	50	CFAA	
Cc1cccc([C@H](NC(=O)c2ccco2)C2CC2)n1	584899123	FEOARKHIGRSLSM-CQSZACIVSA-N	256.305	2.864	0	50	CFAA	
C1CCc2c(CN[C@H]3[C@@H]4CCO[C@@H]4C34CCC4)noc2C1	585136597	MHWKXWOATHSDCN-RCBQFDQVSA-N	288.391	2.601	0	50	CFAA	
O=C(Nc1cc[nH]n1)c1ccccc1-c1ccncc1	1544749134	APVGFCRQXZBKTC-UHFFFAOYSA-N	264.288	2.724	0	50	CFAA	
Cc1n[nH]cc1CN(C)Cc1cccc(O)c1Cl	584886895	GZCBFXFSCDAPDM-UHFFFAOYSA-N	265.744	2.709	0	50	CFAA	
CCc1[nH]nc2c1CN(Cc1cc(OC)ccc1F)CC2	670437098	BYXHSWTWBRAOCS-UHFFFAOYSA-N	289.354	2.678	0	50	CFAA	
CC1(C)CC(NCC[C@@H]2CCC(=O)N2)CC(C)(C)C1	952961781	BHWQTXYRKVJWCO-LBPRGKRZSA-N	266.429	2.850	0	50	CFAA	
FC(F)(F)c1ccnnc1NCCc1ccns1	1875286726	CHPYMUORAZQYLV-UHFFFAOYSA-N	274.271	2.607	0	50	CFAA	
COc1cccc2c(C(=O)Nc3ccc(N)c(C)c3)n[nH]c12	1875329123	GEBBRUNIFYSJIM-UHFFFAOYSA-N	296.330	2.714	0	50	CFAA	
O=C(N1CC[C@@H](c2ccccc2)C1)[C@@]1(O)C[C@H]2CC[C@H]1C2	1875355819	AUMXZZFZOSEDHS-JXSMBQFASA-N	285.387	2.554	0	50	CFAA	
CC1(C)COc2ccc(OC[C@H]3C[N@]3CC3CC3)cc21	1875378354	AVGNWQPRNAMHNL-ACJLOTCBSA-N	273.376	2.830	0	50	CFAA	
CC1=C(CCN2C[C@@H](O)[C@H](F)C2)C(C)(C)CCC1	952990928	KARDWADXNBDTTL-ZIAGYGMSSA-N	255.377	2.918	0	50	CFAA	
c1ccc([C@@H]2CN(c3cnc4ccccc4n3)CCO2)nc1	1167008869	FKURTRMGKUMPNA-INIZCTEOSA-N	292.342	2.603	0	50	CFAA	
Cc1ccc([C@@H](C)C(=O)NC2(c3ccccc3)COC2)o1	888566450	VRSCUWNFFZMZRZ-CYBMUJFWSA-N	285.343	2.733	0	50	CFAA	
C[C@H]1C[C@@H](C(=O)N(C)Cc2cc3ccccc3[nH]2)CCN1C	1774695901	MBLGLNVQFZCZKA-ZFWWWQNUSA-N	299.418	2.857	0	50	CFAA	
CCc1ccc([C@@H](C)C(=O)Nc2cncc(F)n2)cc1	1775999226	BMUQELCKLVSDHY-SNVBAGLBSA-N	273.311	2.920	0	50	CFAA	
CCn1nc(C)c(CNCc2ccn(C(C)C)n2)c1C	1413124908	FSNGAVLDKCMVQN-UHFFFAOYSA-N	275.400	2.587	0	50	CFAA	
COC(=O)c1cc(O)c2ccc(Cl)c(F)c2n1	38537407	QNQCGOHVBPQXAH-UHFFFAOYSA-N	255.632	2.520	0	50	CFAA	in-vitro
Cc1c(NC(=O)[C@H]2CSCCS2)c[nH]c2nccc1-2	1363633109	UHRXFBSPDUXSAV-LLVKDONJSA-N	293.417	2.610	0	50	CFAA	
COc1ccccc1CNc1nnc([C@H]2CCCO2)o1	170592191	LKGUYQNNRLDOHQ-GFCCVEGCSA-N	275.308	2.542	0	50	CFAA	
Cn1cncc1CN[C@@H]1CC[C@@H](Cc2ccccc2)C1	189514794	YEIQPEAVFCCDHG-JKSUJKDBSA-N	269.392	2.921	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)NCc2nnc(C3CC3)o2)c1	193997081	XTPVTEHAPJJJRV-UHFFFAOYSA-N	291.738	2.839	0	50	CFAA	
CC1(C)C[C@@H]1CNc1ncnc2c1ncn2C1CC1	566046278	FUJXPXGTKSZTBS-SECBINFHSA-N	257.341	2.619	0	50	CFAA	
C[C@@H]1CCN(c2nccc(N3CCCC(C)(C)C3)n2)C1	656115250	WVYVUYKXLQQLLA-CYBMUJFWSA-N	274.412	2.949	0	50	CFAA	
Cc1cc(C)nc(N(C)C[C@H]2Cc3ccccc3O2)n1	1529198486	AZACWHDFVJTVIS-CQSZACIVSA-N	269.348	2.533	0	50	CFAA	
Cc1[nH]ncc1CCCNc1cncc(Br)c1	230894951	CODFITGCUFHDTF-UHFFFAOYSA-N	295.184	2.920	0	50	CFAA	
CCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1	6553024	JLNWBOGNMYMGDG-UHFFFAOYSA-N	275.377	2.959	0	50	CFAA	
Cc1nc2cc(Cl)cc(C(=O)N3CCCC3)c2[nH]1	1875325350	MCCRVQZFJMFAIL-UHFFFAOYSA-N	263.728	2.761	0	50	CFAA	
CCn1ncc(C(=O)N2c3ccc(Cl)cc3C[C@@H]2C)n1	1615547468	FVCQCFJKKYZVKE-VIFPVBQESA-N	290.754	2.543	0	50	CFAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	2983257	LNXFHPGJHGLAJX-GFCCVEGCSA-N	299.326	2.864	0	50	CFAA	
Cc1ccccc1Cn1c(CNC=O)nc2ccccc21	4810296	ZVDFEIZXLMJBKB-UHFFFAOYSA-N	279.343	2.639	0	50	CFAA	
CCOc1cccc(/C=C2/[C@H](O)C3CCN2CC3)c1	4869232	ZBPVXFUYSMJARC-UVQBRAAOSA-N	259.349	2.513	0	50	CFAA	
N[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1	31181	VODMAXQPPKRFPS-OAHLLOKOSA-N	271.316	2.740	0	50	CFAA	biogenic,in-vitro
CC(C)(C)OC(=O)N1c2cccc(F)c2C[C@H]1C(=O)O	536956014	WFVVGNFVPOZAIQ-NSHDSACASA-N	281.283	2.577	0	50	CFAA	
CC(C)(O)[C@H]1CCCN1C(=O)Cc1cnc2ccccc2c1	131766116	LCVPAFLTNGFSPC-MRXNPFEDSA-N	298.386	2.539	0	50	CFAA	
Cc1ccc(Cc2noc(C[C@H]3CCCNCC3)n2)cc1	822701537	RFHVLEPUPBARPP-AWEZNQCLSA-N	285.391	2.901	0	50	CFAA	
CC(C)CCc1nc(-c2cnn(C(C)(C)C)c2N)no1	924214081	VKXNPGSGOZBSGX-UHFFFAOYSA-N	277.372	2.859	0	50	CFAA	
c1ccc2c(c1)CCN(Cc1ccc3c(c1)OCO3)C2	237196	SHTHGAITDSOQJU-UHFFFAOYSA-N	267.328	2.974	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccccc2C)CC1	6726970	YUFDGQYSFSMEGD-UHFFFAOYSA-N	261.369	2.555	0	50	CFAA	
CC[C@H](CNc1nc(C)nc2sccc12)N(C)C	55052534	FFMQPVRVCDZHHQ-SNVBAGLBSA-N	264.398	2.752	0	50	CFAA	
Cc1nn(C)c(C(=O)O)c1-c1ccccc1OC(C)C	534641488	BXLAONWVGACGCJ-UHFFFAOYSA-N	274.320	2.881	0	50	CFAA	
C[C@H](c1cccs1)N(C)C(=O)c1cnc(N)s1	720289826	MPLRSNJVUFNASJ-SSDOTTSWSA-N	267.379	2.620	0	50	CFAA	
Cc1ccc(C(=O)[C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1	92773	LSJZKOMWWTUNDL-ZDUSSCGKSA-N	288.343	2.725	0	50	CFAA	
CCCOCc1ccccc1CN[C@H](C)c1ncnn1C	2325773697	STRRIORHRUIZTR-CYBMUJFWSA-N	288.395	2.593	0	50	CFAA	
O=C(NCCc1ccoc1)c1cnc2c(Cl)cccn12	2325850241	QYCFHLSDASKEEG-UHFFFAOYSA-N	289.722	2.553	0	50	CFAA	
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=O	81219	MWITZAFBANDFML-UHFFFAOYSA-N	269.348	2.984	0	50	CFAA	
COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C1	178444	WCRQPRYZECPHBR-UHFFFAOYSA-N	265.696	2.524	0	50	CFAA	
COc1ccccc1CNC(=O)c1ccccc1OC	299271	LWWIFEXSJWVDBN-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
Cc1cccc(N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)c1	101276572	SQCRJBZUWRCWBQ-OAHLLOKOSA-N	298.317	2.878	0	50	CFAA	
C[C@H](NC[C@@H](O)c1ccccc1Cl)[C@H](C)n1cccn1	248238434	FVRMCZYCHFNMFI-SLEUVZQESA-N	293.798	2.809	0	50	CFAA	
CCN(Cc1ccccc1)C(=O)CCNC1CC=CC1	65525814	WNTOUNLOHOTAEX-UHFFFAOYSA-N	272.392	2.733	0	50	CFAA	
CC(C)C(=O)N[C@H](C)C(=O)Nc1ccc(F)c(Cl)c1	65364680	KGVVIPGVDBQVPS-MRVPVSSYSA-N	286.734	2.578	0	50	CFAA	
Cc1noc(-c2ccccc2O[C@@]23CCCN(CC2)C3)n1	67869044	MRLOKIZSAUXNFT-INIZCTEOSA-N	285.347	2.662	0	50	CFAA	
Cc1c(CN2[C@H]3CC[C@@H]2CCNC3)[nH]c2ccc(F)cc12	67818179	XQMUFOFGYVYXLH-KGLIPLIRSA-N	287.382	2.942	0	50	CFAA	
OCCOc1ccc(-c2nccn2Cc2ccoc2)cc1	67724651	SRQGOBSIALFFLE-UHFFFAOYSA-N	284.315	2.563	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)c1cccc(Cl)c1Cl	122562033	NZTWKKWBAUVXMS-VIFPVBQESA-N	287.190	2.817	0	50	CFAA	
CSCC(=O)N1CCC[C@@H](COc2ccc(F)cc2)C1	77406483	PMTYAOZVCLEFNX-GFCCVEGCSA-N	297.395	2.806	0	50	CFAA	
Cc1cc(C)cc(N(C)C(=O)[C@H]2CCn3ccnc3C2)c1	126222900	WBDCSGQHOTVDGX-AWEZNQCLSA-N	283.375	2.725	0	50	CFAA	
Nc1cnn(Cc2ccc(Br)cc2Cl)c1	125748921	HEXNLFSCVWLHEU-UHFFFAOYSA-N	286.560	2.930	0	50	CFAA	
CC(C)(CC(=O)N1CCCC[C@H]1C(=N)O)C1CC1	332102643	BSKHXCBSYLVSJK-NSHDSACASA-N	252.358	2.729	0	50	CFAA	
CN1CC[C@@H]2[C@H](CCCN2Cc2ncc(Cl)s2)C1	334152753	MTEYRVNMEJLEFB-GHMZBOCLSA-N	285.844	2.713	0	50	CFAA	
Cc1ccc([C@@H](NS(C)(=O)=O)C(C)C)c(C)c1	72115733	WZNNLTHPZARBBS-ZDUSSCGKSA-N	255.383	2.550	0	50	CFAA	
CN(C(=O)c1ccc2oc(O)nc2c1)C1(C)CCCC1	335249969	OBQRIRMQKRVVRQ-UHFFFAOYSA-N	274.320	2.938	0	50	CFAA	
CN(C)c1ncccc1C(=O)N1CC2(CCC2)[C@@H]1C1CC1	336103013	MKTNNQSPEFDYJI-AWEZNQCLSA-N	285.391	2.552	0	50	CFAA	
O=C(N[C@H]1CCC[C@H]1C(=O)O)c1cccc(-c2ccoc2)c1	262832521	GBCLLBUWWFWBAJ-CABCVRRESA-N	299.326	2.930	0	50	CFAA	
CCN(C)[C@@H]1CCN(c2cc(C(F)(F)F)ccn2)C1	241644680	PSQUPPMMUBMSFA-LLVKDONJSA-N	273.302	2.631	0	50	CFAA	
CC1(C)[C@H]2CN(C(=O)Nc3cc(Cl)ccn3)C[C@@H]21	286612653	BZZLGPMVFOOYBN-UWVGGRQHSA-N	265.744	2.855	0	50	CFAA	
CCN(C)c1ccnc(-c2ccccc2N(C)C)n1	426740562	OZFFSEICJGUKBE-UHFFFAOYSA-N	256.353	2.666	0	50	CFAA	
CCc1nc(NC[C@H](CO)Cc2ccsc2)ncc1C	426412140	CPYSIXPUJYEHAV-CYBMUJFWSA-N	291.420	2.672	0	50	CFAA	
Nc1cccc(C(=O)N(C[C@H]2CCCO2)C2CCCC2)c1	178611491	ZCCKEDGFTUODAO-MRXNPFEDSA-N	288.391	2.833	0	50	CFAA	
Cc1ccc(CN(C)C(=O)c2cc(C(C)C)n[nH]2)o1	44841385	SGLHBJLEZPEAFI-UHFFFAOYSA-N	261.325	2.707	0	50	CFAA	
CCC(=O)c1cccc(CC[C@@H]2CCS(=O)(=O)C2)c1	82091505	VERBCWGYAPGODG-CYBMUJFWSA-N	280.389	2.647	0	50	CFAA	
NCc1ccccc1C[C@H]1COc2ccccc2C1	91548039	NANSRCPFPAXLLI-CYBMUJFWSA-N	253.345	2.939	0	50	CFAA	
CCc1nc(C)sc1-c1nc([C@@H]2CCOC2)no1	96131995	JUOBLEYBQIBRGJ-MRVPVSSYSA-N	265.338	2.568	0	50	CFAA	
CCc1n[nH]c(C(=O)N(Cc2cccc(O)c2)C2CC2)c1C	97823514	ZUDVRUVGPDMPRH-UHFFFAOYSA-N	299.374	2.791	0	50	CFAA	
CN1CCCC[C@H]1C(=O)NCCCc1ccc(Cl)cc1	97579020	GMUBBWICKDROBV-HNNXBMFYSA-N	294.826	2.873	0	50	CFAA	
Cc1nnc(CN2CCCC[C@@H]2c2ccccn2)o1	244794560	QOXGWYPBOSXVEG-CYBMUJFWSA-N	258.325	2.500	0	50	CFAA	
CC(C)C1(NC(=O)N(CCCO)Cc2ccccc2)CC1	584891238	VZYZRLKVGDFODI-UHFFFAOYSA-N	290.407	2.769	0	50	CFAA	
c1onc2c1CN(Cc1nc3c(s1)CCCC3)CC2	670462275	YJTQVHXWWNQNCU-UHFFFAOYSA-N	275.377	2.568	0	50	CFAA	
O=C(NC1CCC1)c1cc2c(F)ccc(F)c2[nH]1	1875259202	ORKURNCAVOWTER-UHFFFAOYSA-N	250.248	2.728	0	50	CFAA	
Cc1cc(C(=O)N2CCc3c(F)ccc(F)c3C2)sn1	1875272073	OCRDHTQHYNKDQW-UHFFFAOYSA-N	294.326	2.928	0	50	CFAA	
CN(C)C/C=C/C(=O)NCc1ccccc1C(C)(F)F	1875376833	JXQOULBWBIKFFY-RMKNXTFCSA-N	282.334	2.532	0	50	CFAA	
C[C@H]1C[C@@H](c2ccc(F)cc2)CN1c1ncc(C=O)cn1	881997693	NUUPWYHVJBKLTM-SMDDNHRTSA-N	285.322	2.811	0	50	CFAA	
C/C(=C(/F)C(=O)N1CCC(Cc2cc[nH]n2)CC1)C1CC1	1775987124	AMRKUUFQWLSMKD-PTNGSMBKSA-N	291.370	2.844	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CCC[C@H](c3ncon3)C2)c1	1363612719	SUMPTRVIGHNMEZ-ZDUSSCGKSA-N	285.347	2.706	0	50	CFAA	
C[Si](C)(C)c1cc(C(=O)O)c(C(F)(F)F)nc1Cl	169999174	OVWJIOPEZZRXSK-UHFFFAOYSA-N	297.736	2.997	0	50	CFAA	in-vitro
CC(C)COc1nc(Cl)ncc1Br	85786354	WWOLGOVTRIFEPZ-UHFFFAOYSA-N	265.538	2.927	0	50	CFAA	in-vitro
CCC1CCN(C(=O)c2cn3c(n2)CC[C@H](C)C3)CC1	585122469	MBELCMVUROWIIT-LBPRGKRZSA-N	275.396	2.728	0	50	CFAA	
CCN(C(=O)N1CCc2ccccc21)[C@@H]1CCCNCC1	585137375	VPNMARQEGZCXMP-OAHLLOKOSA-N	287.407	2.633	0	50	CFAA	
C=CC(=O)NCc1cccc(Cn2cnc3ccccc32)c1	791357502	BVGIMTITIIHGQU-UHFFFAOYSA-N	291.354	2.887	0	50	CFAA	
COc1ccc2[nH]c(CNc3nccc(N(C)C)n3)cc2c1	1529101536	HEJGUIKQYDTUHQ-UHFFFAOYSA-N	297.362	2.645	0	50	CFAA	
Cc1conc1CNC(=O)[C@H]1C[C@H]1C1CCCCC1	1616038829	RIIYRDKTVSZRNA-STQMWFEESA-N	262.353	2.816	0	50	CFAA	
Cc1cccc(S(=O)(=O)Nc2ccccc2F)c1	463299	SIWXANDCUQXQQZ-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
Cc1nnc(SCC(=O)N2CCc3ccccc32)s1	467947	SPSJTIXGRFBYDO-UHFFFAOYSA-N	291.401	2.528	0	50	CFAA	
Cc1ccc(Cl)cc1NC(=O)CN1C[C@@H](C)O[C@H](C)C1	20395629	HBFCCVAPDVAPNZ-VXGBXAGGSA-N	296.798	2.696	0	50	CFAA	
C=CC(=O)NCc1cc(-c2ccc(Cl)cc2)no1	1772718357	PURRGVXCZUMXJV-UHFFFAOYSA-N	262.696	2.797	0	50	CFAA	
CC(=O)C1=C(Nc2ccc(N)cc2)CC(C)(C)CC1=O	12379299	UKAJAHVEJTZASF-UHFFFAOYSA-N	272.348	2.913	0	50	CFAA	
COc1ccc(CCc2nc(-c3ccncc3)no2)cc1	16489430	CAWFKZJOZVFPJU-UHFFFAOYSA-N	281.315	2.925	0	50	CFAA	
CCNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1	16606307	BERZZFZNEFUZFJ-UHFFFAOYSA-N	280.799	2.688	0	50	CFAA	
O=C(Nc1ccncc1)c1cccc(Nc2cnccn2)c1	155139291	AQHFDBURIRPTLC-UHFFFAOYSA-N	291.314	2.868	0	50	CFAA	
O=C(NCC1CCCCC1)C(=O)Nc1ccc(F)cc1F	4837785	PZNDQPWYPNSEFJ-UHFFFAOYSA-N	296.317	2.600	0	50	CFAA	
CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21	2565906	PKYCWFICOKSIHZ-UHFFFAOYSA-N	257.245	2.888	0	50	CFAA	in-vitro
COc1nc2ccccc2cc1-c1cnc2[nH]nnc2c1	1875251437	KHBKTKZEEZBTAH-UHFFFAOYSA-N	277.287	2.577	0	50	CFAA	
C[C@@]1(c2nc(-c3cccc4[nH]ccc34)no2)CCOC1	546976954	HCJOLHCMPJZUQM-OAHLLOKOSA-N	269.304	2.896	0	50	CFAA	
COc1ccc(-c2noc([C@H]3CCCCO3)n2)cc1OC	151639669	GZOQQDYUZCXODI-GFCCVEGCSA-N	290.319	2.995	0	50	CFAA	
c1c[nH]c([C@@H]2CCCN2Cc2nnc(C3CC3)n2C2CC2)n1	367783411	LYLUMSPOGYSSSS-ZDUSSCGKSA-N	298.394	2.551	0	50	CFAA	
C[C@H](C(=O)O)N(C)C(=O)[C@@H]1C[C@@H]1c1c(F)cccc1Cl	262250991	ZIMCLVPMNCMLFK-HRDYMLBCSA-N	299.729	2.514	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C	267606	HIBGFAJLCLGXCJ-UHFFFAOYSA-N	267.394	2.868	0	50	CFAA	
Cc1ccc(C(=O)NCCCc2cccnc2)c(F)c1	219825734	ABJYDKCQEFBJRG-UHFFFAOYSA-N	272.323	2.892	0	50	CFAA	
CN1CCCN(C(=O)c2cc3c(s2)CCCCC3)CC1	6741669	XVYYAZVUPLHVSS-UHFFFAOYSA-N	292.448	2.795	0	50	CFAA	
Cn1ncc2c(NC[C@@H]3CCCCC3(F)F)ncnc21	295033885	WGEDBUASTZZMHD-VIFPVBQESA-N	281.310	2.601	0	50	CFAA	
COCc1ccc(CN(C[C@@H]2CCCN2)C2CC2)cc1	328639097	PLCWCGFCQRSYDT-INIZCTEOSA-N	274.408	2.549	0	50	CFAA	
CS(=O)(=O)c1ccc(CN[C@@]23CCCC[C@H]2C3)cc1	631228078	WJBFCPMDKAHBIV-DZGCQCFKSA-N	279.405	2.512	0	50	CFAA	
O=C1CCOCCN1Cc1c(Cl)cccc1Cl	95515460	QBGUQDJGRKEXSP-UHFFFAOYSA-N	274.147	2.742	0	50	CFAA	
CCCN(CCC)C(=O)[C@H]1CC(=O)OC12CCCCC2	4110859	YHFBJLQRSOSUBY-CYBMUJFWSA-N	281.396	2.901	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1	2325788544	NSUHVSKAJLPHPF-ARILJUKYSA-N	291.391	2.596	0	50	CFAA	
O=C(O)CCCC(=O)Nc1ccccc1Br	235561	DMHIWDJSYZFEHU-UHFFFAOYSA-N	286.125	2.643	0	50	CFAA	
CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1	309608	PYBKMJBXGNXTOU-UHFFFAOYSA-N	277.345	2.729	0	50	CFAA	
O=C(Cc1cccc2ccccc12)NC[C@H]1CCCO1	362960	NLNQZNNOWHAXNU-OAHLLOKOSA-N	269.344	2.678	0	50	CFAA	
BrC12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2	440044	KFOSSSMBSANEPA-ZYANWLCNSA-N	282.185	2.721	0	50	CFAA	
CCOC(=O)CSc1nnc(Nc2ccccc2)s1	1302962	CLMLPSJEUWZDRN-UHFFFAOYSA-N	295.389	2.937	0	50	CFAA	
CC(C)(C)CC(=O)NC(=S)NCc1ccccc1	1783154	JJSRWHRMNLSUCK-UHFFFAOYSA-N	264.394	2.614	0	50	CFAA	
CCCCOC[C@@H]1CN(c2ccccc2)C(=O)CS1	2849300	PIQGPUBCFQPQIT-AWEZNQCLSA-N	279.405	2.952	0	50	CFAA	
Cn1cnc2cnc(-c3ccccc3OC(F)(F)F)nc21	2356163259	VHDLLNONJMSMBW-UHFFFAOYSA-N	294.236	2.929	0	50	CFAA	
COc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1	6715753	BIVSRCTYCJQQOB-LLVKDONJSA-N	256.305	2.581	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCC[C@@H](N)C1	417116852	RNDQAYHRFNLDBX-MQYQWHSLSA-N	267.417	2.524	0	50	CFAA	
Cc1sc(N2CCNCC2)nc1-c1ccccc1	8816161	PHVWFKJEPVAZNP-UHFFFAOYSA-N	259.378	2.528	0	50	CFAA	
CC[C@H](CO)N(Cc1ccccc1C)C(=O)c1ccc[nH]1	55371428	QMGJEJCAPLTHFN-OAHLLOKOSA-N	286.375	2.736	0	50	CFAA	
Cc1ccc(CNc2cncc(-c3nncn3C)c2)s1	136194644	SHTDMVRVEBOQQZ-UHFFFAOYSA-N	285.376	2.859	0	50	CFAA	
C[C@@H]1OCC[C@@]12CN(C(=O)CCC1CCCC1)C[C@@H](C)O2	328587889	HSEMYPXPNRAIPD-JKIFEVAISA-N	295.423	2.752	0	50	CFAA	
Cc1n[nH]c(C)c1CNC[C@H]1CCO[C@@H]1C(C)(C)C	328617935	DFWJRXQXTHOILO-OCCSQVGLSA-N	265.401	2.567	0	50	CFAA	
Cc1cc2c(NC[C@@H]3CCc4nccn4C3)ncnc2s1	328627321	MQFLWLYOFVJBRJ-NSHDSACASA-N	299.403	2.871	0	50	CFAA	
Cc1cnn(C[C@@H]2CCCN2C(=O)[C@H]2C[C@H]2c2ccco2)c1	253599518	MKTJUVPMLBPAHM-ZNMIVQPWSA-N	299.374	2.579	0	50	CFAA	
Fc1ccc(-c2nc(Cn3ccnn3)cs2)cc1	128062717	RIPXHRMZDVDWQZ-UHFFFAOYSA-N	260.297	2.589	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1cc(Cl)ccc1F)CC(=O)N2	72117210	VQYUOSIZFOELBM-JTQLQIEISA-N	293.729	2.995	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)[C@@H](C)c1cccnc1	174376166	JWLFMJPZMXFJBU-LBPRGKRZSA-N	282.343	2.783	0	50	CFAA	
CCc1nccc(CN(C)[C@H](C)c2cccnc2)n1	215146118	DMEMXUGJSAKENZ-GFCCVEGCSA-N	256.353	2.627	0	50	CFAA	
CCCCCCNC(=O)[C@@H]1CC(=O)OC12CCCC2	35075108	FZAKSSXMEVUZGN-LBPRGKRZSA-N	267.369	2.559	0	50	CFAA	
Cc1noc([C@@H]2CCN(C(=O)c3c(C)cccc3C)C2)n1	336038109	JSUPMCGYQXOJOC-CYBMUJFWSA-N	285.347	2.625	0	50	CFAA	
CSCC(=O)N1CC[C@@H](c2ccc(F)cc2)C1	77407147	OZXWRWSNMLVPMC-LLVKDONJSA-N	253.342	2.505	0	50	CFAA	
O=C(CN[C@H]1CCC[C@@H]1c1ccccc1)Nc1ccncc1	133673651	XOTJZZMDEOELST-SJORKVTESA-N	295.386	2.946	0	50	CFAA	
Cc1ccc(OCCNC(=O)C2CCCC2)c(C)c1	72115900	IUECIAZMFSVHSF-UHFFFAOYSA-N	261.365	2.989	0	50	CFAA	
c1cc(CN2CC(c3ccncc3)C2)cc(-n2cccn2)c1	72159006	LWDIHJMOODHLLL-UHFFFAOYSA-N	290.370	2.867	0	50	CFAA	
CNc1nc(Nc2ccncc2)nc2ccccc12	41146664	JPLSUNGMRXPJBK-UHFFFAOYSA-N	251.293	2.810	0	50	CFAA	
O=C(Nc1cccnc1)c1ccc(-c2ccccc2)[nH]c1=O	225508366	OHVXCBGZMVDFKQ-UHFFFAOYSA-N	291.310	2.689	0	50	CFAA	
Cc1cc(N[C@@H](Cc2ccccc2)C(=O)O)nc(C2CC2)n1	263465837	COSZQURZIMHVEI-AWEZNQCLSA-N	297.358	2.770	0	50	CFAA	
CCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2)C1	47195418	ZDMMYKXVKAZBKA-LLVKDONJSA-N	294.782	2.927	0	50	CFAA	
O=C(Nc1nc2c(s1)CCCCCC2)c1cnccn1	48945269	BYYLFJJTLGIICB-UHFFFAOYSA-N	288.376	2.844	0	50	CFAA	
Cc1[nH]c2ccc(Cl)cc2c1C(=O)N1CC[C@](C)(O)C1	178834615	FOIYWTMUVLASEK-HNNXBMFYSA-N	292.766	2.727	0	50	CFAA	
CCC(CC)NC(=O)[C@@H](c1cccc(F)c1)N(C)C	95375852	ZICZDTDXIKQUPW-CQSZACIVSA-N	266.360	2.733	0	50	CFAA	
COc1cccc(-n2cc(CNc3nccc(C)n3)cn2)c1	95354550	NUVMHNXLUGXTQM-UHFFFAOYSA-N	295.346	2.591	0	50	CFAA	
CCOC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C[C@H]1F	238285128	DITQMOAOUPYMFX-QMTHXVAHSA-N	289.347	2.535	0	50	CFAA	
Cc1n[nH]cc1CN(C)C[C@H]1CCOc2ccccc2C1	95522731	QYPLVBXOVZSWDT-AWEZNQCLSA-N	285.391	2.791	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)NCCc1cccnc1	246282826	BPSSCHNKEAYMFJ-FVQBIDKESA-N	287.407	2.987	0	50	CFAA	
Cc1cccc(CC(=O)N2CCC[C@@H](CC(=O)O)CC2)c1	299741469	FBVPISBCVKUOEI-CQSZACIVSA-N	289.375	2.641	0	50	CFAA	
CC(C)C[C@H](C(=O)Nc1nnc(C(C)C)[nH]1)n1cccc1	253399819	DIAQAWHRSSVISS-GFCCVEGCSA-N	289.383	2.956	0	50	CFAA	
Fc1ccccc1COc1cnc(Br)cn1	255187862	HFPXNZYWKXJFMB-UHFFFAOYSA-N	283.100	2.957	0	50	CFAA	
Oc1cc(F)cc(OC(F)F)c1Br	263624726	SYAQWIIFFGLGIQ-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
C[C@H](NC(=O)CO)c1ccc(Cl)c2ccccc12	185319038	HBLBMWCAWQUWPH-VIFPVBQESA-N	263.724	2.663	0	50	CFAA	
Clc1ccc([C@H]2CCCN(CCn3cnnc3)C2)cc1	670440840	HUNIENPASMRLKW-AWEZNQCLSA-N	290.798	2.811	0	50	CFAA	
CC(C)S(=O)(=O)c1ccc(Br)cc1	71494882	WQZTWNHNXOSAAR-UHFFFAOYSA-N	263.156	2.631	0	50	CFAA	in-vitro
C[C@H](ONC(=O)C[C@H]1OCc2ccccc21)c1ccncc1	1875298344	XUBNRHYHMSPODI-BLLLJJGKSA-N	298.342	2.852	0	50	CFAA	
C[C@@]1(O)CCCN(C(=O)c2ccc3cccc(O)c3c2)C1	1875283436	RZZWZADPPGEZRF-QGZVFWFLSA-N	285.343	2.532	0	50	CFAA	
Cn1nc(C(=O)NC2(C3CCC3)CC2)c2cc(F)ccc21	1875285584	ROSBJWKWQQSMLA-UHFFFAOYSA-N	287.338	2.775	0	50	CFAA	
Cn1c(N2CCc3ccsc3C2)nc2ccncc21	1875305063	DZRIFHZDQAMJFE-UHFFFAOYSA-N	270.361	2.593	0	50	CFAA	
CN(C(=O)N1CCCC1)c1ccc2ccccc2n1	1875317193	QSNIRZBJVZDEEV-UHFFFAOYSA-N	255.321	2.887	0	50	CFAA	
COc1ccnc(C(=O)Nc2cccc(-c3cnc[nH]3)c2)c1	952979219	ZMWLMEGZSDBWDF-UHFFFAOYSA-N	294.314	2.733	0	50	CFAA	
CCc1ncnc(N2CCC([C@H]3CCCO3)CC2)c1F	275980554	IOCBOYGMOXTLGN-CYBMUJFWSA-N	279.359	2.574	0	50	CFAA	
CCCc1cc(NC(=O)[C@@H]2CCCO[C@H]2CC)n(C)n1	277632954	LCMYPNOKKFZQAD-OLZOCXBDSA-N	279.384	2.516	0	50	CFAA	
COC(=O)Cc1ccccc1CN(C)c1cccc(CO)c1	170591225	QEICAZAIOODDMY-UHFFFAOYSA-N	299.370	2.531	0	50	CFAA	
CC(=O)[C@H](C)SC/C=C/CS[C@H](C)C(C)=O	170652025	HAWMKPUKWGXQJD-MTJJXUSZSA-N	260.424	2.964	0	50	CFAA	
Fc1cc(Cl)ccc1CN1CCO[C@@H]([C@@H]2CCCO2)C1	189078000	LSBILZXLXRHWOA-LSDHHAIUSA-N	299.773	2.859	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CN1CCOC[C@@H]1c1nc(C)no1	225406308	RLFAYVGEOPPVNB-NWANDNLSSA-N	291.395	2.744	0	50	CFAA	
C[C@@H]1OCCC[C@@H]1C(=O)N1CCC(c2ccncc2)CC1	192297009	YGEDPGZKRMHKRU-BBRMVZONSA-N	288.391	2.603	0	50	CFAA	
CCCCn1nc(C)cc1NC(=O)[C@@H](N)c1ccccc1	1529098329	AGSGENABMLBSRY-HNNXBMFYSA-N	286.379	2.630	0	50	CFAA	
c1ccc2c(c1)CC(N1CCC[C@]3(CCc4c[nH]nc43)C1)C2	1800413898	JWJOOXNXPKMZNZ-IBGZPJMESA-N	293.414	2.857	0	50	CFAA	
c1ccc2nc(NCc3[nH]nc4ncccc34)cnc2c1	1772804854	GBOTWCJAZMOOER-UHFFFAOYSA-N	276.303	2.513	0	50	CFAA	
Cc1cnc(-c2ccc(O)c(OC(F)(F)F)c2)nc1N	1772704622	CYLOTJTYELQPCQ-UHFFFAOYSA-N	285.225	2.638	0	50	CFAA	
Cc1ccccc1C(=O)Nc1cccc(C(=O)N(C)C)c1	13626594	LUVLEYUIOSFAGK-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
C[C@H]1CN(C(=O)COc2cccc3ccccc23)C[C@@H](C)O1	16381677	JDFJICNWEUMKPD-OKILXGFUSA-N	299.370	2.854	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2O[C@H](C)C[C@@H]2C)cc2n[nH]cc12	407970449	ZXBQRJXHIGMVPC-IMSIIYSGSA-N	273.336	2.623	0	50	CFAA	
CC[C@H](CCC(=O)O)NC(=O)OCc1ccccc1	306988040	ZSQBDNASFGRMAI-GFCCVEGCSA-N	265.309	2.556	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2nccnc2C2CC2)s1	906412539	LYTKLOBXRXUVLF-UHFFFAOYSA-N	274.349	2.680	0	50	CFAA	
C[C@H](C1CC1)N(C)S(=O)(=O)c1cccc2ccncc12	913885725	HCRHETIQZFJRET-LLVKDONJSA-N	290.388	2.654	0	50	CFAA	
O=C(CSCc1ccc(Cl)cc1)NC[C@H]1CCCO1	328854	BCBLJTKXSVUQGN-CYBMUJFWSA-N	299.823	2.868	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)N1CC[C@H](c2ncc[nH]2)C1	404267732	GGNKLRLCSYHHKZ-LBPRGKRZSA-N	289.766	2.622	0	50	CFAA	
Cn1c(Cn2cnc3ccccc32)nc2ccccc21	103865	JZUUGEDUIPRGQI-UHFFFAOYSA-N	262.316	2.971	0	50	CFAA	
C[C@@H]([C@H](O)c1ccccc1)N(C)C(=O)c1ccccc1	437748	RLEBYZJBMZZXSZ-BBRMVZONSA-N	269.344	2.881	0	50	CFAA	
Cc1ccccc1OCCn1c(CO)nc2ccccc21	2713336	JKUXIFPZLCPDNW-UHFFFAOYSA-N	282.343	2.916	0	50	CFAA	
CCN(C(C)C)[C@H](C(=O)O)c1cc(C)ccc1OC	55405209	JVMZAAFCBHMNRE-AWEZNQCLSA-N	265.353	2.860	0	50	CFAA	
COc1ccc(NC(=O)[C@@H](C)Cn2nc(C)cc2C)cc1	8714378	ZGCNSQKUFHZOKR-NSHDSACASA-N	287.363	2.783	0	50	CFAA	
COCCn1ccc2c(C(=O)N3CCCC3)cccc21	117837904	LYRPSBKCTMTSKM-UHFFFAOYSA-N	272.348	2.524	0	50	CFAA	
COc1ccc(CCc2nc(CC(C)C)n[nH]2)cc1OC	65370166	XCQDLBRZKOURHP-UHFFFAOYSA-N	289.379	2.806	0	50	CFAA	
CCCCCc1nnc(NC(=O)[C@H](N)[C@@H](C)CC)s1	236689104	YGRBXSLXVVZPQC-GXSJLCMTSA-N	284.429	2.583	0	50	CFAA	
CCn1ncc(C(=O)N=c2cc[nH]cc2)c1-c1ccccc1	427503771	FRRFKZPLIWYTKZ-UHFFFAOYSA-N	292.342	2.639	0	50	CFAA	
CO[C@@]1(C)C[C@H](NC(=O)c2c(F)ccc(O)c2F)C1(C)C	252492575	MPNQJNDUBFRUAO-BONVTDFDSA-N	299.317	2.604	0	50	CFAA	
CCc1cccc(NC(=O)N2CCC[C@@]3(CCNC3)C2)c1	67854833	IOOXOIXYXWOZAP-KRWDZBQOSA-N	287.407	2.856	0	50	CFAA	
Cc1ccc2[nH]cc(-c3nc(C)ccc3C(N)=O)c2c1	32590495	ZQVTYLSCDFZIHN-UHFFFAOYSA-N	265.316	2.946	0	50	CFAA	
CN(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1	316861	AZCXSWUUVMQIPO-UHFFFAOYSA-N	269.300	2.978	0	50	CFAA	
O=C1COc2c(cccc2NC(=O)c2ccoc2Cl)N1	334687493	AOIQVNCLZGHZHI-UHFFFAOYSA-N	292.678	2.516	0	50	CFAA	
CCc1cccc(OCCOCCN2CCCC2)c1	3000998	MKKOTGBKBRTWKM-UHFFFAOYSA-N	263.381	2.740	0	50	CFAA	
NCCCCCn1cnc2cccc(C(F)(F)F)c2c1=O	32580965	HLHWXUDPTHCYPR-UHFFFAOYSA-N	299.296	2.544	0	50	CFAA	
O=C(NCCOC1CCCCCC1)c1cncc(F)c1	130696738	LTBGVKJJPTWHPG-UHFFFAOYSA-N	280.343	2.690	0	50	CFAA	
CCc1ccc(-c2nccn2CCc2noc(CC)n2)nc1	77343569	UGACOSVJVNKXCP-UHFFFAOYSA-N	297.362	2.696	0	50	CFAA	
CC(=O)c1cc(Br)c(N)c(Br)c1	37594044	GDOXBJMFPXRNPM-UHFFFAOYSA-N	292.958	2.996	0	50	CFAA	
CC[C@H](COC)NC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1C	175443341	IDKPJEBPYPHKKY-NUEKZKHPSA-N	290.407	2.999	0	50	CFAA	
O=C(C(=O)N(Cc1nccs1)C1CC1)c1ccccc1	221374826	JBRODQLLGAZZQV-UHFFFAOYSA-N	286.356	2.517	0	50	CFAA	
CC(C)(C)OC(=O)CC(=O)COCc1ccccc1	136979032	NQCSIYAFJRYQHX-UHFFFAOYSA-N	264.321	2.504	0	50	CFAA	
CC(C)Cc1cc(C(=O)NCC2=CCCCC2)n(C)n1	82156331	HQQDJKDUJNRJBY-UHFFFAOYSA-N	275.396	2.849	0	50	CFAA	
CC[C@@H](NC(=O)c1cnn2c1CCC2)c1ccccc1	294367521	MSOQIMFHQDMQOT-CQSZACIVSA-N	269.348	2.710	0	50	CFAA	
CN1CCC2(CC1)C[C@@H](c1ccccc1)CN(C)C2	91626125	COWOILUANTXDLX-MRXNPFEDSA-N	258.409	2.818	0	50	CFAA	
Cc1ocnc1C(=O)NCCCn1ccc2ccccc21	97696180	CVYPIVALYTWHMX-UHFFFAOYSA-N	283.331	2.758	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@H]1CCC[C@@H](N)C1	269222057	BNDCUQWPAQAODP-XLNGHYISSA-N	286.419	2.909	0	50	CFAA	
CCN(Cc1cc(CC(C)C)[nH]n1)CC(F)(F)F	244734359	NEDFIARUCYOXQV-UHFFFAOYSA-N	263.307	2.992	0	50	CFAA	
CCN1CCC[C@@H]1CN(C)Cc1nc2ccc(F)cc2[nH]1	243919562	BOXGAQLUBKNGDK-CYBMUJFWSA-N	290.386	2.618	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@@H]2SCCc3sccc32)[C@H](C)CO1	246234804	SZCMDOGZTDGQRQ-GIPNMCIBSA-N	297.445	2.714	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N1CCC2(CCCCC2)C1	247645938	OUWZJLQMFNMNTF-MGPQQGTHSA-N	278.396	2.672	0	50	CFAA	
C[C@@H]1CCN(C(=O)CC(C2CCC2)C2CCC2)C[C@@H]1N	625813700	NCAMYAGBWPNDIH-WBMJQRKESA-N	278.440	2.789	0	50	CFAA	
Cc1cccc(CC(=O)N2CCC[C@H](CC(=O)O)CC2)c1	299741468	FBVPISBCVKUOEI-AWEZNQCLSA-N	289.375	2.641	0	50	CFAA	
Cc1cccc([C@H](NC(=O)c2cccn2C2CC2)C(=O)O)c1	534656772	VWWGWTCXVJCIKQ-HNNXBMFYSA-N	298.342	2.687	0	50	CFAA	
CCO[C@@H](C)CNC(=O)N(CC)Cc1ccccc1	534670153	AGNDZQWBAHNCBD-ZDUSSCGKSA-N	264.369	2.643	0	50	CFAA	
Cc1cnc([C@H](C)NC2CC(C)(C)NC(C)(C)C2)[nH]1	534633599	WLKLOZOIRZIVOA-NSHDSACASA-N	264.417	2.678	0	50	CFAA	
O=C(C1CC=CC1)N1CCO[C@H](c2ccccc2)C1	265859867	HKHMFWOAGSOOCV-HNNXBMFYSA-N	257.333	2.553	0	50	CFAA	
C1CCc2c(CN[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)noc2C1	585136596	MHWKXWOATHSDCN-MAZHCROVSA-N	288.391	2.601	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N1CCC(Oc2ccncc2)CC1	670438464	KUJGOAJFZBUEMF-CQSZACIVSA-N	286.375	2.808	0	50	CFAA	
COC(OC)c1c(C(F)(F)F)cnc2[nH]ccc12	66054332	WJIYSKYEYSCWQE-UHFFFAOYSA-N	260.215	2.873	0	50	CFAA	in-vitro
O=C(NC[C@@H]1COc2ccccc2C1)[C@@H]1C[C@H]2CC[C@H]1C2	685939792	KZCTYQUYCIDOGG-KNCOVGOOSA-N	285.387	2.790	0	50	CFAA	
Cc1ccccc1[C@H](C)C(=O)NC1CC(c2ncc[nH]2)C1	1775997198	XWZHSRJAHXVUKS-HSBZDZAISA-N	283.375	2.884	0	50	CFAA	
Cc1noc(C)c1NC(=O)CC1CCC(C(=O)O)CC1	1775996981	OXTQDWQNOPFMFM-UHFFFAOYSA-N	280.324	2.511	0	50	CFAA	
Cc1cc(O)nc(/C=C/c2cnn(CC3CCC3)c2)n1	899371552	RUMVBCQWCGZYIL-AATRIKPKSA-N	270.336	2.658	0	50	CFAA	
COc1ccc2c(c1)CCC[C@H]2N(C)CCC1OCCO1	390833480	IBWKVRXYMDMIGL-MRXNPFEDSA-N	291.391	2.767	0	50	CFAA	
Cc1cc(OC(F)F)c(C(=O)N[C@@H]2CCCOC2)s1	172130828	WSLFRNZLQGWRKC-MRVPVSSYSA-N	291.319	2.567	0	50	CFAA	
CCOC(=O)[C@@H](CC)Sc1nc2nc(C)ccc2o1	225444144	IWTXDDAOVBWGGZ-SNVBAGLBSA-N	280.349	2.965	0	50	CFAA	
CO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2ccc(C)s2)C1	190147676	UTYQKHMOTCLYAQ-DGCLKSJQSA-N	293.392	2.710	0	50	CFAA	
CNC(=O)Cn1cc(N[C@@H](C)[C@@H]2CCC(C)=C(C)C2)cn1	583651999	XVHXLTJPEKVJFC-UONOGXRCSA-N	290.411	2.566	0	50	CFAA	
CC(C)c1nsc(CN2CCCC[C@H]2C[C@@H](C)O)n1	585136322	AOQWHBXNEMAARM-NEPJUHHUSA-N	283.441	2.787	0	50	CFAA	
C[C@H]1C[C@H](NCc2cc3ccccc3n2C)CCN1C	585118625	WCFJVJDFJXUAKJ-DZGCQCFKSA-N	271.408	2.751	0	50	CFAA	
COc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F	681991283	JTJWSSCXJVYTJV-UHFFFAOYSA-N	285.282	2.554	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)C1CCN(C2CC2)CC1	195236130	IWQVPDPSHAITNR-UHFFFAOYSA-N	280.318	2.778	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@H]2CCCCN2C)n1C(F)F	1506425211	DNIONDSTMGAEGT-GFCCVEGCSA-N	299.365	2.748	0	50	CFAA	
COc1ccccc1N[C@H](C)C(=O)NC1CCCCC1	20300737	UCEATXMUTMRUJN-GFCCVEGCSA-N	276.380	2.945	0	50	CFAA	
COc1nc(N[C@@H](c2cccnc2)C(C)C)ncc1F	1772700883	IMXXTBAUHZJAJF-GFCCVEGCSA-N	276.315	2.829	0	50	CFAA	
C[C@]12C[C@H]1CN(Cc1nnc(-c3cccc(F)c3)o1)C2	1772810392	LVXCHJMTWZTHGO-XHDPSFHLSA-N	273.311	2.718	0	50	CFAA	
COc1ccc2cc(CN3C[C@H]4C[C@@H](O)[C@H]4C3)ccc2c1	1772709049	MQSGISYYVGYZKQ-BPQIPLTHSA-N	283.371	2.661	0	50	CFAA	
CCCNS(=O)(=O)c1cc(C)c(C)cc1OCCC	11614142	MYVCMIORLKBPFS-UHFFFAOYSA-N	285.409	2.781	0	50	CFAA	
Cc1nc(NC(=O)C(C)C)nc2c1C(=O)CC(C)(C)C2	12652523	XXJRNQLLGJUNQP-UHFFFAOYSA-N	275.352	2.535	0	50	CFAA	
COc1ccccc1N1C(=O)c2ccc(F)cc2C1=O	16309413	WJYWRAICXHKWET-UHFFFAOYSA-N	271.247	2.635	0	50	CFAA	
COc1ccc(/C=C/C(=O)O)cc1CN1CCCCC1	6406351	PQDWBZGKOXNMSZ-SOFGYWHQSA-N	275.348	2.779	0	50	CFAA	
c1cc(Cn2cccn2)cc(-c2nccn2[C@@H]2CCOC2)c1	1857730341	NEPXKFMSQANVCO-MRXNPFEDSA-N	294.358	2.756	0	50	CFAA	
C[C@H](NC(=O)[C@@H](O)c1ccccc1)c1ccccc1	209672	OACGKOCWIJFFRO-WFASDCNBSA-N	255.317	2.597	0	50	CFAA	
O=C(Cc1ccc(O)c(F)c1)N1C[C@H]2CCC[C@@H](C2)C1	334626059	BEDXDGMKAYPIOF-STQMWFEESA-N	277.339	2.722	0	50	CFAA	
C[C@H](N)CC(=O)N1CCC[C@]2(CCCc3ccccc32)C1	261867799	QIAISWIVAQWDLD-KBXCAEBGSA-N	286.419	2.620	0	50	CFAA	
C[C@@H]1CC[C@H](CCC(=O)Nc2ccc(C(=O)O)cc2F)O1	261959235	RORMYUHJUAMGSJ-MWLCHTKSSA-N	295.310	2.810	0	50	CFAA	
O[C@H](c1nc(-c2cccnn2)no1)C1CCCCCCC1	904156689	CTVKTXQGAWKGKO-ZDUSSCGKSA-N	288.351	2.921	0	50	CFAA	
Cc1nccc2c(NC(=O)[C@H]3OCC[C@H]3C)cccc12	906156336	IHMNXPIESMNZRP-BMIGLBTASA-N	270.332	2.907	0	50	CFAA	
Cc1cnc(C(=O)Nc2nccnc2C(C)C)c(C)c1	906427151	UFDIIIJACPMGAD-UHFFFAOYSA-N	270.336	2.864	0	50	CFAA	
O=C(CC1=CCCCC1)NCc1cccc(C(=O)O)c1	110534448	YKBDAPBJVYKTMG-UHFFFAOYSA-N	273.332	2.892	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1	100795587	WNICCAJEALDAAW-IMIFBBOLSA-N	273.332	2.680	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)c1ccc(Br)s1	382513	KMCCOSAPZJUMHR-ZCFIWIBFSA-N	298.227	2.587	0	50	CFAA	
CCN(CCN(C)C)Cc1ccc(OC(F)(F)F)cc1	22455150	ODYPLIFHPMQZNB-UHFFFAOYSA-N	290.329	2.969	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	6699154	XOJNGFNJUPJPNF-RYUDHWBXSA-N	277.295	2.740	0	50	CFAA	
C[C@H](C(=O)Nc1ccc(C(=O)O)cc1F)C(F)(F)F	261961937	SALMOZVHJBSQQJ-RXMQYKEDSA-N	279.189	2.661	0	50	CFAA	
Cc1c(C)c2c(C)nn(-c3ccccc3)c2[nH]c1=O	18190913	OFZFFQWLPRCQOI-UHFFFAOYSA-N	253.305	2.639	0	50	CFAA	
Cc1nnc(CN2CCCc3ccccc3C2)s1	271442225	QEYHLIOYNMEPDG-UHFFFAOYSA-N	259.378	2.795	0	50	CFAA	
CC(=O)CSc1nnc2sc3ccccc3n12	87660	DJWRLJURCGITDY-UHFFFAOYSA-N	263.347	2.625	0	50	CFAA	
COc1ccc(NC(=O)Cc2ccccc2)c(OC)c1	101320	YAHDAZCBRMWZEU-UHFFFAOYSA-N	271.316	2.885	0	50	CFAA	biogenic,in-vitro
O=C(N[C@@H]1CCSC1=O)c1cc(Cl)ccc1Cl	184041	XSZJPQHWEZDVFC-SECBINFHSA-N	290.171	2.755	0	50	CFAA	
O=C(O)c1ccc(COCC(F)(F)C(F)F)cc1	465202	WBQDFRPLOUVDKJ-UHFFFAOYSA-N	266.190	2.802	0	50	CFAA	
O=C(NC(=S)N1CCCC1)c1cccc2ccccc12	451462	VBIGUXYONWJIAN-UHFFFAOYSA-N	284.384	2.950	0	50	CFAA	
CCN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2ccccc21	608519	BBOQEOHSZQWRTO-GOSISDBHSA-N	292.338	2.770	0	50	CFAA	biogenic
CCOC(=O)N1CCN(c2ccc(Cl)cc2)CC1	1560205	XYUNBULEZMRKTP-UHFFFAOYSA-N	268.744	2.619	0	50	CFAA	
CCO[C@@H](CC)c1nnc2n1Cc1ccccc1CC2	2356152866	FCEHIEWGTLTMDA-AWEZNQCLSA-N	271.364	2.913	0	50	CFAA	
Cn1nccc1CN1CC[C@H](c2ccccc2)CCC1=O	2356153700	RJCNFSFQUPHSIK-OAHLLOKOSA-N	283.375	2.716	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)Cn2ccc3ccccc32)CC1	2356156599	JXWLVYVEJSRMIQ-SHTZXODSSA-N	286.375	2.715	0	50	CFAA	
COC(=O)c1n[nH]cc1C(Cl)=C(Cl)Cl	4552365	WAEXNKVIWIPPRY-UHFFFAOYSA-N	255.488	2.539	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(CCOc2cccc(C)c2)C1	6702374	KYWBWUCZGVWJDG-OAHLLOKOSA-N	291.391	2.649	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1cccc(F)c1	55544104	SMAUWOWLRGQSAK-CQSZACIVSA-N	265.328	2.743	0	50	CFAA	
CN(C(=O)CSc1ccncc1)C1Cc2ccccc2C1	55626818	HPUMHYVLPSFLJF-UHFFFAOYSA-N	298.411	2.800	0	50	CFAA	
O=C(NCc1cccc2[nH]ccc12)[C@H](O)c1ccc(F)cc1	20782283	YEZKXVKHPMBMJE-MRXNPFEDSA-N	298.317	2.657	0	50	CFAA	
CC[C@@H]1C([C@@]2(O)C[C@H]3C=C[C@H]2C3(OC)OC)=CC[C@H]1C	101141076	FDRUAPZRHXMOJV-QUEVPRLRSA-N	278.392	2.905	0	50	CFAA	
O=C1Nc2ccccc2[C@@]12CCN[C@H]2c1ccccc1	62001324	GSGZVMALTPALHZ-DOTOQJQBSA-N	264.328	2.611	0	50	CFAA	biogenic
CC(C)[C@@H](NC1CSCCSC1)c1nccn1C	67894428	PYQOBTOEEFPWDT-GFCCVEGCSA-N	285.482	2.555	0	50	CFAA	
O=C(N[C@H]1CCOc2ccccc21)c1cc(Cl)c[nH]1	138769862	DPIXDPRGFSPKAI-NSHDSACASA-N	276.723	2.922	0	50	CFAA	
CN(C)c1noc([C@@H]2CC(C)(C)Oc3ccccc32)n1	351195139	VEUCWDORWLYSHQ-LLVKDONJSA-N	273.336	2.829	0	50	CFAA	
Nc1ccc(OC(F)(F)F)cc1Br	57048	ROSTYHNIIDIBEG-UHFFFAOYSA-N	256.021	2.930	0	50	CFAA	biogenic,in-vitro
O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O	136601	NYMGGONMSRTFKV-STONLHKKSA-N	294.306	2.679	0	50	CFAA	biogenic
O=Cc1cccc(Oc2nc(Cl)ncc2F)c1	409063034	FVLQVCZGSNOZKD-UHFFFAOYSA-N	252.632	2.874	0	50	CFAA	
O=C(O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1	3883115	RJEUIRLWFNXWGO-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
CCCOc1ccccc1CN1CC[C@H](COC)C1	216029463	AUBPPGSEGNCQEL-AWEZNQCLSA-N	263.381	2.944	0	50	CFAA	
N[C@@H]1CCN(Cc2cccc(OC3CCCC3)c2)C1	215647284	WOHRPWZNUCJABI-CQSZACIVSA-N	260.381	2.541	0	50	CFAA	
COCCC[C@H]1CCCN(c2ncnc3onc(C)c23)C1	77356041	DEQYSOJAHNSEPI-GFCCVEGCSA-N	290.367	2.569	0	50	CFAA	
O=C(NCCc1ccsc1)N1C[C@H]2CCC[C@@H]2C1	176450300	SHUKUUHXGFGVJJ-CHWSQXEVSA-N	264.394	2.732	0	50	CFAA	
Cc1c(C(=O)N2CC[C@H](CN)C2)sc2cccc(F)c12	178577367	MHBQAQDCJMOPOK-SNVBAGLBSA-N	292.379	2.770	0	50	CFAA	
CC1(C)C[C@@H](CNC(=O)c2ccc3cccnc3n2)CCO1	616182084	DSEGDPCJRILGJF-LBPRGKRZSA-N	299.374	2.565	0	50	CFAA	
Cc1ccc(C)c(N(C)C(=O)Cc2cnn(C)c2C)c1	292282686	ORLURDGQGVSICS-UHFFFAOYSA-N	271.364	2.551	0	50	CFAA	
COc1cc(C(=O)NCCCc2ccncc2)ccc1F	221163040	LLGDOLSFTRLCDW-UHFFFAOYSA-N	288.322	2.592	0	50	CFAA	
CC1(C)C[C@@H](NC(=O)c2cc(-c3cccs3)on2)CO1	617058755	DVKFMRQYEVHMDB-SECBINFHSA-N	292.360	2.700	0	50	CFAA	
Cc1nc(C(C)C)sc1C(=O)NCCn1cccc1	91644435	CWJUKOYZRCFILN-UHFFFAOYSA-N	277.393	2.806	0	50	CFAA	
CSCCCNC(=O)C[C@@H]1CCc2ccccc21	91526327	QFIASTIWKMKDAJ-ZDUSSCGKSA-N	263.406	2.976	0	50	CFAA	
NCCOc1ccc(C[C@H]2COc3ccccc3C2)cc1	91289278	UTOSNTLKAYIWSV-OAHLLOKOSA-N	283.371	2.818	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(c2cccc(F)n2)C1	91353106	BZMVGOIBDSUZGE-UHFFFAOYSA-N	252.289	2.555	0	50	CFAA	
Cc1nc(NCc2sccc2C)cc([C@H]2C[C@H](N)C2)n1	240499947	NPKBNEMZHUXNMJ-HAQNSBGRSA-N	288.420	2.972	0	50	CFAA	
CC[C@@H]1CCCN(C(=O)[C@@H]2CCCCC[C@H]2N)C1	251808162	OLBVEOXPMURZGK-MGPQQGTHSA-N	252.402	2.543	0	50	CFAA	
Cc1nn(C)c(C)c1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	298649001	UPNQQXYPZHTYKC-RWMBFGLXSA-N	261.369	2.802	0	50	CFAA	
CCC[C@@H](NC(C)=O)c1n[nH]c(-c2c[nH]c3ccccc23)n1	822795196	HBAAINWRRJOOGF-CQSZACIVSA-N	297.362	2.930	0	50	CFAA	
CCCn1cc(C(=O)N[C@@H]2CCc3ccccc3C2)c(C)n1	823031337	SPYMSOYIJBSRNJ-MRXNPFEDSA-N	297.402	2.889	0	50	CFAA	
Cc1nonc1CN1CCC(Oc2ccc(F)cc2)CC1	670452150	IXKPACLHWAZREV-UHFFFAOYSA-N	291.326	2.561	0	50	CFAA	
C[C@H]1CCCC[C@H]1CC(=O)Nc1ccc(O)cc1C(N)=O	952882544	MVXSHPIKTSZKCM-QWRGUYRKSA-N	290.363	2.646	0	50	CFAA	
CCCOc1c(Cl)cccc1NC(=O)COC	952860709	SQZLWQINYRKXAM-UHFFFAOYSA-N	257.717	2.714	0	50	CFAA	
CCn1nc(CC(C)C)nc1Cc1n[nH]c2ccccc12	952987802	GSRKTDKNSVCNGX-UHFFFAOYSA-N	283.379	2.964	0	50	CFAA	
Cc1nc2ccccn2c1CNC(=O)C[C@@H]1CC[C@H]2C[C@@H]12	890851296	MMLOXYSPVIDZHG-MELADBBJSA-N	283.375	2.695	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](CC(=O)O)[C@H]2CCCC[C@@H]21	1772715796	PWIVUSKUSVXKSB-TUAOUCFPSA-N	283.368	2.887	0	50	CFAA	
O=C(Nc1ccsn1)[C@H](C[C@@H]1CCCO1)C(F)(F)F	1417575761	ZWKYSRQFLRUUPR-YUMQZZPRSA-N	294.298	2.829	0	50	CFAA	
CC(C)(C(=O)NCC(=O)c1ccco1)C1CCCC1	170594301	PHQOVRNVOGAXLN-UHFFFAOYSA-N	263.337	2.795	0	50	CFAA	
CC[C@@H](NC(=O)N1CCO[C@@](C)(CC)C1)c1nccs1	170604311	KZCHMOWBVIMBDO-RISCZKNCSA-N	297.424	2.805	0	50	CFAA	
C[C@@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H]1CC=CCC1	408513872	FLNOPHJROPHABA-STQMWFEESA-N	296.411	2.762	0	50	CFAA	
Cc1csc(C(C)(C)NC(=O)c2cc(C3CC3)[nH]n2)n1	172305728	CMHVXRFEESFOKI-UHFFFAOYSA-N	290.392	2.717	0	50	CFAA	
C[C@H]1CC[C@H](C)N1C(=O)c1csc(-c2cnccn2)n1	225468085	QUDBWEKPMWAHHF-UWVGGRQHSA-N	288.376	2.613	0	50	CFAA	
C[C@H](CCN[C@@H]1CCC[C@H](C(F)(F)F)C1)[S@](C)=O	225615499	MGQMONDQBXSRLZ-CKPCYDFHSA-N	285.375	2.854	0	50	CFAA	
C[C@H](O)c1cnc(CN(C)C(C2CC2)C2CC2)s1	585085294	QMUSLGJMFHRSRW-VIFPVBQESA-N	266.410	2.817	0	50	CFAA	
COc1cccc(C(=O)O[C@@H](C)CN2CCCCC2)c1	375661	IUXSRSZLONIJHD-ZDUSSCGKSA-N	277.364	2.726	0	50	CFAA	
Cc1c[nH]nc1CNc1ncnc2scc(C)c12	1875288151	PHGPFJCNXBXQMK-UHFFFAOYSA-N	259.338	2.643	0	50	CFAA	
Cn1c(CO)nnc1SC[C@@H]1CCC=CCCC1	1616034388	DQDHZUNSHUQBNK-LLVKDONJSA-N	267.398	2.536	0	50	CFAA	
Nc1cccc(Br)c1Br	34592686	MNRQXYFZAROREY-UHFFFAOYSA-N	250.921	2.794	0	50	CFAA	in-vitro
CC(=O)Oc1ccc2nc(-c3cccs3)oc(=O)c2c1	453773	LAOIDZXLMACBIW-UHFFFAOYSA-N	287.296	2.842	0	50	CFAA	
FC(F)(F)Oc1ccccc1OC1CCNCC1	12359745	UXSFSVYZILNPEV-UHFFFAOYSA-N	261.243	2.716	0	50	CFAA	
NC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccccc1	16156172	OVXHCXQXXLLNRL-ZWKOTPCHSA-N	294.398	2.778	0	50	CFAA	
CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccon1	16602727	SIEYLIDRZHUQMA-CQSZACIVSA-N	286.331	2.959	0	50	CFAA	
Cc1cc(C)[n+]2c(O)c(-c3ccccc3)sc2n1	5538131	WCRPYZDFIBSODV-UHFFFAOYSA-O	257.338	2.871	0	50	CFAA	
CC[C@@H](NC(=S)NC(=O)c1cccnc1)c1ccccc1	2991749	OMAYGMIJSXNUCV-CQSZACIVSA-N	299.399	2.837	0	50	CFAA	
CCN1CCC[C@@H](NC(=O)Nc2ccc(C)c(C)c2)C1	4760338	ZHMISQRQHZSXRG-OAHLLOKOSA-N	275.396	2.909	0	50	CFAA	
Cn1cc(Cl)c(NC(=O)c2cc3c(o2)CCCC3)n1	1650246615	ZETGNNYSBPLJDU-UHFFFAOYSA-N	279.727	2.798	0	50	CFAA	
COc1ccc(CCNC(=O)COc2ccc(C)cc2)cc1	3515425	IYEWZMQVMNLSPW-UHFFFAOYSA-N	299.370	2.741	0	50	CFAA	
CCn1nc(NC(C)=O)c2cc3ccc(C)cc3nc21	5477679	IWAWRYANWFZJJK-UHFFFAOYSA-N	268.320	2.871	0	50	CFAA	
CC(C)[C@@H]1CN(c2ccc(S(C)(=O)=O)cn2)[C@@H]1C(C)C	408519622	HWXBVMOXZVHYJI-DZGCQCFKSA-N	296.436	2.602	0	50	CFAA	
Cc1cc(C(N)=O)c(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)s1	252517317	FKACPLWVJVRKKH-JZYVYDRUSA-N	278.377	2.530	0	50	CFAA	
COc1ccncc1NC(=O)c1cc(Cl)cc(F)c1N	253418623	TVAGLBGHZRYLSY-UHFFFAOYSA-N	295.701	2.717	0	50	CFAA	
OCCN(Cc1ccccc1)Cc1ccc(F)cc1	757382	CCUNGRJBQVKFMK-UHFFFAOYSA-N	259.324	2.820	0	50	CFAA	
c1cc(CNc2ncc3c(n2)CCCC3)c2c(c1)OCCO2	840261062	VXKZSHKQHXPBNG-UHFFFAOYSA-N	297.358	2.739	0	50	CFAA	
OC[C@H]1CCN(Cc2ccccc2-c2ccccc2)C[C@@H]1O	1142331437	ZXMUAWWPSZZZEU-MJGOQNOKSA-N	297.398	2.529	0	50	CFAA	
Cc1cccc(C)c1CN(C)[C@@H]1CCC[C@H]1S(C)(=O)=O	252512798	VUBIDVFFVQAHLR-HZPDHXFCSA-N	295.448	2.701	0	50	CFAA	
Cc1[nH]c(C(=O)O)c(C)c1C(=O)N[C@H](C)c1cccs1	161178290	KGZBMPZMEUEXEA-MRVPVSSYSA-N	292.360	2.882	0	50	CFAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)[C@@H]1CC[C@H]2C[C@H]2C1	403353091	GBFYMDHNHCNYSR-CRWXNKLISA-N	279.380	2.669	0	50	CFAA	
O=C(CC[C@@H]1COc2ccccc2O1)Nc1ccncc1	4865822	YPQBAJCJWSTGEH-CYBMUJFWSA-N	284.315	2.640	0	50	CFAA	
COc1ccc([C@@H]2OC[C@@H](CN3CCCCC3)O2)cc1	187157	ADGBENJAAOINKA-HZPDHXFCSA-N	277.364	2.595	0	50	CFAA	
CC1=NN(C(=O)c2ccc(C)o2)[C@](O)(c2ccccc2)C1	449078	HVXIPEDKSTXNRN-MRXNPFEDSA-N	284.315	2.655	0	50	CFAA	
C[C@@H](Oc1ccccc1Cl)C(=O)N1CCCC1	1002114	NBFYNYYQPFREJV-SNVBAGLBSA-N	253.729	2.730	0	50	CFAA	
Fc1ccc(OCc2ccc3c(n2)NCC3)cc1F	2356141420	AIDFQTDNWMLYJS-UHFFFAOYSA-N	262.259	2.907	0	50	CFAA	
O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1	2886441	OXPDWUIMEQNLBE-UHFFFAOYSA-N	299.717	2.600	0	50	CFAA	
Cc1ccc(F)c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1	4833505	HTLOKPJDXKMQHC-QWRGUYRKSA-N	279.311	2.964	0	50	CFAA	
CCn1cc(-c2nc(Cc3ccccc3)no2)cn1	114629278	YCDMFCZUBFMUGR-UHFFFAOYSA-N	254.293	2.544	0	50	CFAA	
Cc1cc(C)nc(NC(=O)c2ccc3c(c2)OCO3)c1	8548831	BOKBTTWONBEBOK-UHFFFAOYSA-N	270.288	2.679	0	50	CFAA	
C[C@@H]1CC(=O)c2cnc(NCCc3ccccc3)nc2C1	9287218	XAUCTOIQNHCLAH-LBPRGKRZSA-N	281.359	2.896	0	50	CFAA	
CC(C)c1nc(CN(C)c2cc(N(C)C)ncn2)cs1	65407247	HLPAYDLGIOHTPK-UHFFFAOYSA-N	291.424	2.759	0	50	CFAA	
CSc1ccc(CC(=O)NC[C@H]2CCCCO2)cc1	116634184	BQTNCHFDFPHAGN-CYBMUJFWSA-N	279.405	2.636	0	50	CFAA	
CSc1ncc(C=O)c(NCc2ccccc2)n1	20385116	FPTLSRSXQNYWNS-UHFFFAOYSA-N	259.334	2.623	0	50	CFAA	
CCCOc1cccc(OCCCCN2CCOCC2)c1	20639336	OHOLBKWLAULBIW-UHFFFAOYSA-N	293.407	2.967	0	50	CFAA	
COC(=O)c1cnc([C@@H](C)NC(=O)OC(C)(C)C)s1	118838299	AIFLJRDMYDURNA-SSDOTTSWSA-N	286.353	2.515	0	50	CFAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)N1CCC[C@@H](CO)C1)C2	230139407	QNYTZMLBTUFEEN-OEUWWYETSA-N	294.439	2.615	0	50	CFAA	
CC1(C)[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CCCO[C@H]21	230267453	VDNVGQSYVUISIU-DAXOMENPSA-N	289.375	2.709	0	50	CFAA	
FC(F)(F)CN(Cc1ccccn1)[C@@H]1CCCNCC1	328606916	TYJNCIBAZVMMGZ-CYBMUJFWSA-N	287.329	2.588	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)N1CCSCC1	214974	PLGNPECZHXQBNR-UHFFFAOYSA-N	256.758	2.921	0	50	CFAA	
Cc1cc(C)nc(N2CCC=C(Br)C2)n1	253426514	HGWDYLOCVTUCCZ-UHFFFAOYSA-N	268.158	2.582	0	50	CFAA	
CCc1cc(NCCc2cccnc2)n2nc(C)c(C)c2n1	72424048	NXZFRYSPJZUOPN-UHFFFAOYSA-N	295.390	2.958	0	50	CFAA	
O=C1NC2(CCCCCC2)O[C@@H]1C(Cl)(Cl)Cl	71771176	FOEFCWMCYZFTOI-ZETCQYMHSA-N	286.586	2.922	0	50	CFAA	
COCC1(N(C)Cc2cc(Cl)cc(OC)c2OC)CC1	216107732	WMAIMDYNFDKEPT-UHFFFAOYSA-N	299.798	2.968	0	50	CFAA	
Cc1c[nH]c([C@@H](C)NC(=O)c2cn(C)c3ccccc23)n1	219317586	GXSJSHNBLOVCCH-LLVKDONJSA-N	282.347	2.701	0	50	CFAA	
COC(=O)[C@H](C)Nc1cccc(Oc2ccccn2)c1	174355440	OTQOOZCMUMKFHT-NSHDSACASA-N	272.304	2.847	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)C[C@@H]1CCCCO1	129286503	FMMNVCXSTCVJEY-AWEZNQCLSA-N	275.348	2.544	0	50	CFAA	
c1cc(N2CCC[C@@H](CN3CCCCC3)C2)ccn1	77425514	ICQMZYLDDFMTKJ-HNNXBMFYSA-N	259.397	2.784	0	50	CFAA	
COCCN(C)Cc1cccc(Br)c1	32917448	SNEAWWZXTLDJDF-UHFFFAOYSA-N	258.159	2.527	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)CO[C@H](C)CC)C1	131565243	PTEAWKMEPXVNRW-OLZOCXBDSA-N	273.442	2.936	0	50	CFAA	
c1ccc(-c2nc3ncc4c(n3n2)CCCC4)cc1	72119324	WJBOWYGVWROCKP-UHFFFAOYSA-N	250.305	2.670	0	50	CFAA	
CCN(CC)CC1CCN(c2ncnc3[nH]ccc23)CC1	339135827	VLVPRTJFIKKIPD-UHFFFAOYSA-N	287.411	2.516	0	50	CFAA	
O=C1[C@H]2CC=CC[C@@]13CCC1(CC3=CC2)OCCO1	45071783	LBCLNOAOORUYBJ-WFASDCNBSA-N	260.333	2.765	0	50	CFAA	
Cc1nnc(NC(=O)c2ccc3c(ccn3C)c2)s1	40266390	MPYKVOLHDBNIDV-UHFFFAOYSA-N	272.333	2.591	0	50	CFAA	
Cc1cnccc1-c1ccc(C(=O)N2CCC[C@H]2CO)cc1	426420381	AAYCYEFQQJLGPB-INIZCTEOSA-N	296.370	2.654	0	50	CFAA	
c1ccc2[nH]c(CN3CCOC4(CCCC4)C3)nc2c1	97654188	FJIXLXCMHDNXTL-UHFFFAOYSA-N	271.364	2.708	0	50	CFAA	
COc1cc(NC(=O)NCC[C@@H]2CCCN2C)ccc1C	95504263	HWRPBXMTHVRAQM-AWEZNQCLSA-N	291.395	2.609	0	50	CFAA	
Cc1ccnc(N2CCC(Cc3noc(C4CC4)n3)CC2)n1	95389356	MZLPPSGMFPBCGL-UHFFFAOYSA-N	299.378	2.505	0	50	CFAA	
CCCN(CCOC)C(=O)N[C@H](C)c1ccc(O)cc1	534580945	PRSPOSGGMPTANK-GFCCVEGCSA-N	280.368	2.521	0	50	CFAA	
Cc1cccnc1[C@@H](NC(=O)c1ccn(C)c1C)C1CC1	534673691	LBLSOVIJTCFLFK-INIZCTEOSA-N	283.375	2.918	0	50	CFAA	
Cc1ccnc(CNC(=O)c2ccc(CN3CCCC3)o2)c1	534656965	IVLWHAWMODYFMX-UHFFFAOYSA-N	299.374	2.509	0	50	CFAA	
Cc1cccc2nc(CN[C@H]3CCCSC3)cn12	584892799	OHSRDWLDZAAIRM-LBPRGKRZSA-N	261.394	2.628	0	50	CFAA	
Cc1nc2ccc(O)cc2cc1C(=O)NCC1CCC1	1548625694	XFYQADOQOHNLJA-UHFFFAOYSA-N	270.332	2.779	0	50	CFAA	
Fc1cc(OC(F)F)ccc1CN1CCc2n[nH]cc2C1	877649140	OJLMCWMOTPDHLV-UHFFFAOYSA-N	297.280	2.709	0	50	CFAA	
CC(C(=O)N1Cc2cncnc2[C@@H](C)C1)=C1CCCC1	952994383	SSMRURLSAINAEA-NSHDSACASA-N	271.364	2.813	0	50	CFAA	
c1cc([C@@H]2CCCN2c2nc(CC3CC3)ns2)ncn1	1875268476	IVGGNHWBAQVHOZ-LBPRGKRZSA-N	287.392	2.622	0	50	CFAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CCOCC2(CC2)C1	1875296732	MIOFEFGNDQBZPI-UHFFFAOYSA-N	299.733	2.518	0	50	CFAA	
C[C@H](C1CC1)n1ncc2cc(C(=O)N3CCCC3)cnc21	1875254672	OZCWIBNAMOKHJD-LLVKDONJSA-N	284.363	2.638	0	50	CFAA	
CCc1ccc(CC(=O)N2CCCc3cc(O)ccc32)nc1	1875325864	VRHZDBBAEBDHBU-UHFFFAOYSA-N	296.370	2.872	0	50	CFAA	
C[C@H](Cc1ccc(Cl)s1)NC(=O)/C=C/CN(C)C	1875376617	DCILJYRBLBRRRG-ORAHPGNNSA-N	286.828	2.567	0	50	CFAA	
CN(C)C[C@H]1CC[C@@H](Cc2nc3ccccc3s2)O1	952853164	ZHAJPOANBDJZNJ-NWDGAFQWSA-N	276.405	2.948	0	50	CFAA	
CCO[C@@H]1C[C@@H](Nc2nc3ccccc3o2)[C@]12CCCO2	273488791	LXCCOBAJJFPTJH-IIAWOOMASA-N	288.347	2.966	0	50	CFAA	
c1cnc2[nH]cc(-c3csc([C@H]4CCNC4)n3)c2c1	887275706	OFGZDAMSGQBDBY-VIFPVBQESA-N	270.361	2.763	0	50	CFAA	
FC(F)c1cc(CNc2ncnc3c2CCC3)no1	895607145	HTDPHDDMRXRPPL-UHFFFAOYSA-N	266.251	2.503	0	50	CFAA	
C=CC(=O)N1CCCC[C@@H]1Cc1ccc(OC)cc1	1353216668	URDCQWNQDXVELK-CQSZACIVSA-N	259.349	2.805	0	50	CFAA	
COc1cnc(Br)c(NC(=O)C(C)(C)C)c1	38534031	ICUMHDBWIKRSGC-UHFFFAOYSA-N	287.157	2.837	0	50	CFAA	in-vitro
Cc1ccc(-c2nnc([C@@H](C)Nc3cnn(C)c3)o2)cc1	186164963	LHDOWLMSCVZPTR-LLVKDONJSA-N	283.335	2.952	0	50	CFAA	
CC(C)Cn1cc(NC(=O)[C@@H](C)c2ccncc2)cn1	631545966	CCWCMTSIEJXVCS-LBPRGKRZSA-N	272.352	2.676	0	50	CFAA	
CCC(=O)N1C[C@@]2(C)CN(Cc3ccccc3)C[C@]2(C)C1	705930650	BDECKZMISXMLCA-QZTJIDSGSA-N	286.419	2.767	0	50	CFAA	
FC(F)(F)c1ccc(N[C@@H]2CCc3[nH]ncc3C2)nc1	225589513	NWKHXZLLBYQBHA-SNVBAGLBSA-N	282.269	2.793	0	50	CFAA	
CC1(c2nccc(=NC(=O)c3ccoc3C3CC3)[nH]2)CC1	585086585	VWWJAZWCYOBCCP-UHFFFAOYSA-N	283.331	2.673	0	50	CFAA	
Cc1nc([C@@H]2CCCN(c3ccc(Cl)c(C)n3)C2)n[nH]1	1506396270	CBLQTELDGJDTHN-LLVKDONJSA-N	291.786	2.854	0	50	CFAA	
CC1(C)C[C@@]1(CNc1nccc(N)n1)c1ccccc1	1506407874	KJTYNVIJIDLNRL-MRXNPFEDSA-N	268.364	2.839	0	50	CFAA	
CCCc1nc(C)cc(N2CCC[C@]3(CCC[C@H]3O)C2)n1	1704344118	OUJZNMQWLUWXNY-RHSMWYFYSA-N	289.423	2.869	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N(CC)CC)c(C)c1C	384631	YPKKWKNKRWBCIP-UHFFFAOYSA-N	285.409	2.733	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1	434401	RRFJOVPDOXOOPZ-RYUDHWBXSA-N	274.364	2.763	0	50	CFAA	
O[C@H]1C[C@@H]2CN(Cc3cc(F)c(Cl)cc3Cl)C[C@H]12	1772705789	ZURZOTPJEXLGPZ-CERSQZSQSA-N	290.165	2.945	0	50	CFAA	
COc1ccccc1-c1nnc2n1CCS[C@@H]2C	1775980237	VQWDLQUEVITSTK-SECBINFHSA-N	261.350	2.762	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N[C@@H](C)[C@H]1CCCO1	12383318	LVGHWROEOKXUHE-JOYOIKCWSA-N	283.755	2.646	0	50	CFAA	
CSCCC(=O)N1CCO[C@H](CCc2ccccc2)C1	12709879	RAGDOWHSERSOPA-OAHLLOKOSA-N	293.432	2.600	0	50	CFAA	
COCC(=O)N1CCC[C@H](CCc2cccc(OC)c2)C1	12718510	PAMCUUZXOHPGND-OAHLLOKOSA-N	291.391	2.513	0	50	CFAA	
CCc1noc(C)c1C(=O)NCCc1ccc(OC)cc1	13328072	WGQXSNUTRMXSIY-UHFFFAOYSA-N	288.347	2.527	0	50	CFAA	
CCOC(=O)c1nc(Nc2ccccc2)sc1N	14988564	JUXLAXLRKGNKHU-UHFFFAOYSA-N	263.322	2.646	0	50	CFAA	
CCN1CCN(Cc2nc(-c3ccccc3)[nH]c2C)CC1	19792527	JUSDYPSLAHVTNX-UHFFFAOYSA-N	284.407	2.523	0	50	CFAA	
CCOCCCNC(=O)Nc1cccc(Cl)c1	2878155	LWPDULONOFOGJW-UHFFFAOYSA-N	256.733	2.888	0	50	CFAA	
CO[C@@H](C(=O)NCCOc1ccccc1C)c1ccccc1	2999509	WZHMDWMGTKLYIJ-QGZVFWFLSA-N	299.370	2.878	0	50	CFAA	
Cc1cc(O)cc(C)c1-c1nccn1C[C@@H]1CCN(C)C1	1875245454	ANGSUWPJGQRUMT-CQSZACIVSA-N	285.391	2.824	0	50	CFAA	
Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O	6770930	LMIAUFPOUMFDJB-UHFFFAOYSA-N	250.685	2.841	0	50	CFAA	in-vitro
O=C([C@@H]1CC[C@H](Nc2ccccn2)C1)N1CCCCC1	336495970	ZQBDFQUKEQTVDY-KGLIPLIRSA-N	273.380	2.675	0	50	CFAA	
COC(=O)c1cc(C(=O)N2C[C@H](C(C)C)[C@@H]2C(C)C)c[nH]1	456347049	RPMWUFNWUXERLU-OCCSQVGLSA-N	292.379	2.554	0	50	CFAA	
CC1=C(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@H]2O)CCCO1	583614711	LGPFKJYQHQLQGJ-BZUAXINKSA-N	293.407	2.613	0	50	CFAA	
CCCCn1nccc1NC(=O)N[C@@H](C)C1CCOCC1	158936444	OUCYQEGUJMRVHJ-LBPRGKRZSA-N	294.399	2.620	0	50	CFAA	
C1CCCC2(CC1)CCN(CC[C@@H]1COCCO1)C2	1775978382	MZWNAIVIVHAENH-OAHLLOKOSA-N	267.413	2.838	0	50	CFAA	
O=C1Nc2ccc(NC(=O)C3CCCC3)cc2CO1	862788251	GFARTPNVWYPEGP-UHFFFAOYSA-N	260.293	2.877	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(O)cc2)c(OC)c1	4832370	DIMGUYXFGHXXBP-UHFFFAOYSA-N	273.288	2.662	0	50	CFAA	
CCCCNC(=O)N1CCN(c2ccccc2Cl)CC1	6417668	BYPBBLMASRREHB-UHFFFAOYSA-N	295.814	2.972	0	50	CFAA	
CN(C)[C@H]1CCC[C@@H]1Nc1ncnc2ccccc12	567441267	SLWDIQFOQSMLNN-KBPBESRZSA-N	256.353	2.524	0	50	CFAA	
COc1cc(-c2cnc(N)c(C)c2)cc(OC)c1OC	65382571	CYXNTXAHTGZNNM-UHFFFAOYSA-N	274.320	2.665	0	50	CFAA	
CC(C)c1ccnc(NCCn2cc(Cl)cn2)n1	95367092	DAQRHBTXCRKXGU-UHFFFAOYSA-N	265.748	2.562	0	50	CFAA	
Clc1cc(Cl)cc(CCNC2=NCCCCN2)c1	849215963	NAGKZHRIUXJQAW-UHFFFAOYSA-N	286.206	2.865	0	50	CFAA	
CCc1nccn1CCCNCc1cccc(O)c1Cl	952972457	PKDRUEMUYDLSOV-UHFFFAOYSA-N	293.798	2.984	0	50	CFAA	
CC(C)CCn1ncc2c3n(cc2c1=O)CCCC3	2325770582	CULOXTURCGUCST-UHFFFAOYSA-N	259.353	2.580	0	50	CFAA	
O=C(Nc1ccc(Cn2ccnc2)cc1)[C@H]1CCC=CO1	2325880226	ZCDADBXMTNHCNK-OAHLLOKOSA-N	283.331	2.563	0	50	CFAA	
C[C@@H]1NCCC[C@H]1NC(=O)c1csc2c1CC[C@@H](C)C2	248846250	HWZXDDHBXNQSBI-UHIISALHSA-N	292.448	2.743	0	50	CFAA	
COc1ccc(C(=O)NCc2ccc(C)cc2)cc1OC	29926	QKZQZHGWWTWGSH-UHFFFAOYSA-N	285.343	2.942	0	50	CFAA	biogenic,in-vitro
Oc1ccc(Sc2ccc(O)cc2O)c(O)c1	37290	WEMYXYMZQRSPIA-UHFFFAOYSA-N	250.275	2.660	0	50	CFAA	
COc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1	58274	RYLLTTFNKPGBNO-UHFFFAOYSA-N	252.273	2.599	0	50	CFAA	
CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1OC	97647	HSQKLXWAGQJRHT-INIZCTEOSA-N	298.342	2.948	0	50	CFAA	
Cc1c(Cl)cccc1N1C(=O)C[C@H]([C@@H]2CCCO2)C1=O	229507	GLTQZEPCDDBIPZ-MFKMUULPSA-N	293.750	2.707	0	50	CFAA	
Nc1ccc(C(F)(F)F)cc1I	2583445	UKKWTZPXYIYONW-UHFFFAOYSA-N	287.022	2.892	0	50	CFAA	in-vitro
CCCCOc1ccccc1NC(=O)c1ccc(=O)[nH]c1	8625768	AYDARTOWEUNHAW-UHFFFAOYSA-N	286.331	2.806	0	50	CFAA	
Cc1ccc(-c2cc(O)n(-c3nc(C)cc(C)n3)n2)cc1	100129980	UOXIPPFAKBVHHK-UHFFFAOYSA-N	280.331	2.960	0	50	CFAA	
CC(C)NC(=O)NCC[C@@H]1CCCN(Cc2ccco2)C1	67935318	GZFGYFSKPPLXCG-AWEZNQCLSA-N	293.411	2.589	0	50	CFAA	
Cc1cc(CC(=O)N2[C@@H](C)CCCN2c2ccccc2)on1	63833487	BFANJCKQOLMUIF-AWEZNQCLSA-N	299.374	2.958	0	50	CFAA	
OC[C@@H]1Cc2ccccc2N(Cc2ncc(C3CC3)o2)C1	366435521	LPVAAAPNTOMSPV-GFCCVEGCSA-N	284.359	2.723	0	50	CFAA	
Cc1cccc2c1CCN2C(=O)NCc1c(C)nn(C)c1C	173482023	BNKJYRSGGUFMNN-UHFFFAOYSA-N	298.390	2.618	0	50	CFAA	
C[C@@H](CO)N[C@H](C)c1ccc(Br)cc1F	127767869	TYQMRLKSWOCFHX-JGVFFNPUSA-N	276.149	2.620	0	50	CFAA	
Cc1cccnc1[C@@H](Cc1ccc(F)cc1)C(=O)O	129247341	WNSKXTIFDTXWRL-CYBMUJFWSA-N	259.280	2.940	0	50	CFAA	
Cc1cc(-c2nc(Cc3ccon3)no2)c2n[nH]cc2c1	356752303	BLGWAFGOIPASEN-UHFFFAOYSA-N	281.275	2.500	0	50	CFAA	
CSc1nc(C(=O)N[C@@H](C)Cc2cccnc2)cs1	216261565	DCOUWTZHHOJFBG-VIFPVBQESA-N	293.417	2.621	0	50	CFAA	
CC1CCC(NC(=O)c2noc3c2CCCC3)CC1	2808555	GVIIRRFNMRIITI-UHFFFAOYSA-N	262.353	2.862	0	50	CFAA	
Fc1ccccc1Cn1cnc2c(Cl)ncnc21	34487365	FRMMUDTXVATRLZ-UHFFFAOYSA-N	262.675	2.667	0	50	CFAA	
Cc1nnc(-c2cccc(NC(=O)c3ccnc(F)c3)c2)o1	174359219	FGBDOWWLDHHRSG-UHFFFAOYSA-N	298.277	2.831	0	50	CFAA	
O=C(N1CC2(CCCCC2)C1)C1(C2CC2)CCOCC1	334479695	TVYHEAXCPXPFCA-UHFFFAOYSA-N	277.408	2.986	0	50	CFAA	
CCCc1nnc2sc(-c3oc(CC)nc3C)nn12	71752843	CDNSHDGZQWRERP-UHFFFAOYSA-N	277.353	2.664	0	50	CFAA	
Cc1nc(C2CC2)oc1C(=O)N1CC[C@]2(CCCOC2)C1	375543343	QEMNEXWVWJOHGB-MRXNPFEDSA-N	290.363	2.503	0	50	CFAA	
Cc1nccn1-c1ccc(NCC2(C)CCOCC2)cn1	158673611	XCQPANOMLZKLEH-UHFFFAOYSA-N	286.379	2.804	0	50	CFAA	
Cc1cc(NCc2cc(C(C)(C)C)n[nH]2)n2nc(C)cc2n1	72473111	FMHSVXHNYNKICD-UHFFFAOYSA-N	298.394	2.979	0	50	CFAA	
CN(CC[C@H](O)c1ccccc1)Cc1ccc(N(C)C)nc1	216446486	QTTJLNXDWPGXPO-KRWDZBQOSA-N	299.418	2.703	0	50	CFAA	
CN(c1ccccc1)c1nn(-c2ccccc2)c(=O)o1	71781072	NEODZVICCNNMIB-UHFFFAOYSA-N	267.288	2.593	0	50	CFAA	
O=C(Cc1cccc(F)c1F)NCCCc1ccncc1	220736221	XTXLTEAOJMMOQL-UHFFFAOYSA-N	290.313	2.651	0	50	CFAA	
Oc1ccc2sc(I)nc2c1	238675648	MTMGRXGPPAORFX-UHFFFAOYSA-N	277.086	2.607	0	50	CFAA	
Cc1nnc2ncc(-c3cccc(OC(C)C)c3)cn12	426661186	GKSKWGSFXHTEJM-UHFFFAOYSA-N	268.320	2.887	0	50	CFAA	
COc1ncc(-c2ccc([C@H](C)OC)cc2)c(OC)n1	96139374	IJDWCZFKXSPXAW-JTQLQIEISA-N	274.320	2.868	0	50	CFAA	
Cn1nc(C(=O)N2CCC[C@@H]2c2ccco2)c2c1CCCC2	97654141	RPIOWVMCMNAWIF-CQSZACIVSA-N	299.374	2.869	0	50	CFAA	
Fc1ccc(/C=C/CN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)cc1	426698492	VOGJJRXTEGFLRU-GZAMDXNMSA-N	272.367	2.521	0	50	CFAA	
O=C(O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl	95642958	CCXJCKFHRYPKEP-UHFFFAOYSA-N	291.616	2.638	0	50	CFAA	
COCCN(Cc1ccsc1)C[C@H]1CCCCN1C	252496812	PSEPTTPLRUTHIH-OAHLLOKOSA-N	282.453	2.681	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2cccn2C)c(C)s1	299755651	GKHHBZFYGATEQU-MRVPVSSYSA-N	263.366	2.589	0	50	CFAA	
CNC(=O)c1cccc(NCc2cc(C3CC3)no2)c1	656638756	BIVJLCJRGYKLJU-UHFFFAOYSA-N	271.320	2.524	0	50	CFAA	
CC(C)(C)N1C(=O)c2cccc(C(F)(F)F)c2[C@@H]1O	65337332	QBZSZZYWZDKTGX-NSHDSACASA-N	273.254	2.951	0	50	CFAA	in-vitro
Fc1nc2ccccc2nc1N1CC[C@H](c2ncccn2)C1	1164212348	MKGLZBUCNWCQNT-NSHDSACASA-N	295.321	2.553	0	50	CFAA	
c1nc2cnc(N3CC[C@@H](CC4CCCC4)C3)[nH]c-2n1	1875294575	JQNHZQAXBBIHBK-LBPRGKRZSA-N	271.368	2.711	0	50	CFAA	
CC[C@@](C)(NC(=O)c1cnc2c(n1)CCCC2)C1CC1	1875276297	XPWBLWSOHARARO-MRXNPFEDSA-N	273.380	2.664	0	50	CFAA	
C=CC(=O)N(Cc1c(F)cc(C)cc1F)c1cnn(C)c1	1875388636	JPZNRAUKXONYMA-UHFFFAOYSA-N	291.301	2.726	0	50	CFAA	
CC(C)(C)OC(=O)N1CC2CCC1(CC(=O)O)CC2	958528823	VZWJYMATSJLOAA-UHFFFAOYSA-N	269.341	2.641	0	50	CFAA	
CN(CC(=O)Nc1cccc(-n2cccn2)c1)C1CCCC1	952982527	ATPYIDLDRZEHQL-UHFFFAOYSA-N	298.390	2.685	0	50	CFAA	
CC1(C)C[C@@]1(NC(=O)Nc1ccnnc1)c1ccccc1	888102280	JEGDZSOPVZFMJB-MRXNPFEDSA-N	282.347	2.924	0	50	CFAA	
CCCc1cncc(Oc2nccn3c(C)nnc23)c1	1337935138	JHPLCTOEEVGJLL-UHFFFAOYSA-N	269.308	2.573	0	50	CFAA	
C[C@H](O)[C@](C)(CNC(=O)c1ccoc1)Cc1ccccc1	170611692	WJOQUCYCMXWCQT-GUYCJALGSA-N	287.359	2.639	0	50	CFAA	
CCc1cc(C(=O)NC[C@H](CO)C2CCC2)oc1CC	585082387	LLMMGFRLYBTSHY-CYBMUJFWSA-N	279.380	2.543	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCN(c2cc(Cl)ccc2C)CC1	191425099	ZVOJGPLFFPQHIY-ZDUSSCGKSA-N	296.798	2.634	0	50	CFAA	
C[C@]12CN([C@H](C(=O)O)c3cccnc3)C[C@@H]1[C@@H]1CC[C@H]2C1	570226068	OGXCCAXUYBSFEJ-MOVJQLJTSA-N	286.375	2.575	0	50	CFAA	
COc1nc(NCc2nc3c(s2)CCCC3)ncc1F	1704313624	KGYPXBGKACMZGT-UHFFFAOYSA-N	294.355	2.572	0	50	CFAA	
O=C(NC[C@H](O)c1ccsc1)c1ccc2cc[nH]c2c1	219252557	QGOGOUMCGQLYAL-AWEZNQCLSA-N	286.356	2.693	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1cc(=O)c3ccccc3o1)C2	1772811740	XZPWKBMGUZLMJK-DIFFPNOSSA-N	283.327	2.665	0	50	CFAA	
COc1ccccc1NC(=S)N1C[C@H](C)O[C@@H](C)C1	13522577	PRTIRZVICMACOU-QWRGUYRKSA-N	280.393	2.501	0	50	CFAA	
O=C(O)Cc1csc(Nc2ccc(F)cc2)n1	5522185	DKMOQDZYPOFTDL-UHFFFAOYSA-N	252.270	2.653	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNc2ccc(O)cc2C1	12648523	FYILRTSVQZCYTE-UHFFFAOYSA-N	264.325	2.555	0	50	CFAA	
O=C(O)C[S@](=O)C(c1ccccc1)c1ccccc1	17744683	QARQPIWTMBRJFX-LJQANCHMSA-N	274.341	2.609	0	50	CFAA	world
CC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O	159141969	OUOJIEVRJDHNMJ-NSHDSACASA-N	255.358	2.859	0	50	CFAA	
CCC(=O)Oc1ccc(C(=O)Nc2nccs2)cc1	4842329	OQZUOPDWHKDRKF-UHFFFAOYSA-N	276.317	2.711	0	50	CFAA	
CC1CCC(NC(=O)C(=O)Nc2cccc(Cl)c2)CC1	4857835	BDOJQSBJAHDYIX-UHFFFAOYSA-N	294.782	2.973	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2cnsc2)c1	1857690091	VZRAKBZSOSYVET-NSHDSACASA-N	275.377	2.550	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)O	2554980	MCODLPJUFHPVQP-LBPRGKRZSA-N	279.336	2.597	0	50	CFAA	in-vitro
Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1ccc[nH]1	328633924	SWGDDQPWWVHYBH-NSHDSACASA-N	289.404	2.972	0	50	CFAA	
C[C@H](N[C@H]1CC[C@@H](CO)CC1)c1cnn(CC2CCC2)c1	903111186	IMFIDPDCTFRKIM-JLJPHGGASA-N	291.439	2.885	0	50	CFAA	
O=C(Cc1cc(C2CC2)no1)NC1(C2CC2)CCC1	925717829	VBRZSLUXPXLOFW-UHFFFAOYSA-N	260.337	2.543	0	50	CFAA	
C[C@@H](C(=O)O)C(=O)Nc1cc(C(F)(F)F)ccc1F	122141627	PTGPZFVIDJFBES-RXMQYKEDSA-N	279.189	2.504	0	50	CFAA	
Cc1csc(N2CCN(Cc3cscn3)C[C@H]2C)n1	241383201	MTHVWNRHJFCOPA-LLVKDONJSA-N	294.449	2.619	0	50	CFAA	
FC1(F)C[C@H]1CCN1CC(Oc2ccccc2)C1	670465610	HZMIWSLOXKUJSX-LLVKDONJSA-N	253.292	2.795	0	50	CFAA	
c1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	685939716	JJNVLXZPWNNFPK-PMXAPFLYSA-N	272.396	2.527	0	50	CFAA	
CC1(CCNC(=O)c2cc(C(N)=O)ccc2F)CCCC1	2325784708	DGHWYNITVUGYTM-UHFFFAOYSA-N	292.354	2.625	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1C(=O)N[C@@H](C)c1cocn1	2325802201	OTXCFCOPORHHLJ-VIFPVBQESA-N	276.340	2.560	0	50	CFAA	
Cc1cc(F)ccc1-c1c(C(=O)O)nn2c1CCC2	901096726	VHNQMHKFWRFNTE-UHFFFAOYSA-N	260.268	2.642	0	50	CFAA	
COCc1ccc([C@H]2CCCN2Cc2csnn2)o1	137081745	CATBNXWDWHRBJR-GFCCVEGCSA-N	279.365	2.615	0	50	CFAA	
COC(=O)c1sccc1Nc1nc(C)cc(C)n1	154208	MKYAKVUVZMRLQD-UHFFFAOYSA-N	263.322	2.685	0	50	CFAA	
Brc1ccc(-c2nnc3n2CCC3)cc1	245728	JJCHZQWLFVSWKQ-UHFFFAOYSA-N	264.126	2.654	0	50	CFAA	
CN(C)c1ccc(NC(=S)c2ccccn2)cc1	308443	ZBJITVXQTCIXHW-UHFFFAOYSA-N	257.362	2.935	0	50	CFAA	
Cn1cnc2c3ccccc3n(Cc3ccccc3)c2c1=O	500151	VVNRKXIIHCLHOX-UHFFFAOYSA-N	289.338	2.937	0	50	CFAA	
NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F	2575062	UFXIIQGMMJQZPG-UHFFFAOYSA-N	257.133	2.823	0	50	CFAA	
O[C@@H]1/C(=C/c2ccc3c(c2)OCO3)Oc2ccccc21	4833450	WYANGWPRWZWHSX-YMDFIQGPSA-N	268.268	2.882	0	50	CFAA	
COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1	8829769	DSMAYKYXHOGICG-UHFFFAOYSA-N	272.300	2.800	0	50	CFAA	biogenic,in-vitro
Cc1ccc(-c2n[nH]c(=O)c3ccccc23)c(O)c1	9704977	FCRMGBJDIBRGMC-UHFFFAOYSA-N	252.273	2.604	0	50	CFAA	
CCCCN(Cc1ccc(F)cc1)C(=O)c1cc[nH]n1	55243148	CYIZCUIHYYEWJS-UHFFFAOYSA-N	275.327	2.991	0	50	CFAA	
CC(C)(C)[C@H]1CCN(C(=O)CCc2cncs2)C1	346505143	QVADEPBOGXEKJF-NSHDSACASA-N	266.410	2.970	0	50	CFAA	
COc1cc(F)nc(NC(=O)Nc2ccc(Cl)cc2)n1	22016136	RAAFRBSBTABSSS-UHFFFAOYSA-N	296.689	2.922	0	50	CFAA	
C[C@H]1OCC[C@H]1NC(=O)CCCc1cc(F)ccc1F	135335352	YTGMYMYXGJXMCZ-QMTHXVAHSA-N	283.318	2.581	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](c2ccn[nH]2)C1	229415787	FBNRUVSOIMTOOP-OWCLPIDISA-N	295.386	2.919	0	50	CFAA	
OC[C@@H]1CCCN1Cc1ccc(Cl)cc1Cl	759088	DZYWUHVYUYHVFU-NSHDSACASA-N	260.164	2.950	0	50	CFAA	
C[C@@H](CCc1ccccc1F)C(=O)N1C[C@@H](C)N[C@H](C)C1	153414000	HGFLBVOITBBYKM-BFHYXJOUSA-N	292.398	2.603	0	50	CFAA	
CCCOC[C@@H]1CCN(c2ccc3cc[nH]c3n2)C1	72150461	AVWMEOKHWWQPDV-GFCCVEGCSA-N	259.353	2.816	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1	76248475	VYLRHHYFCVDKBI-MRVPVSSYSA-N	289.709	2.869	0	50	CFAA	
CC(C)c1csc(C(=O)NCCc2cscn2)n1	215704298	NFOJCHLPUUSXJW-UHFFFAOYSA-N	281.406	2.696	0	50	CFAA	
COC[C@@H](NC(=O)c1ccc(Cl)s1)c1ccccn1	219269625	DKMMLWIGQKVOGX-SNVBAGLBSA-N	296.779	2.914	0	50	CFAA	
C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1Cc1ccccc1	158074150	SURDROQTWMXIDT-KSSFIOAISA-N	294.398	2.702	0	50	CFAA	
c1ccc2oc(N3CCC[C@@H](c4ncc[nH]4)C3)nc2c1	75721865	JOWIRXNFFMZOBO-LLVKDONJSA-N	268.320	2.935	0	50	CFAA	
CN[C@H]1CCCN(C(=O)c2cc3ccc(C)cc3nc2C)C1	133948613	ADTVQPRZZKRQCB-HNNXBMFYSA-N	297.402	2.676	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2cccnc2Cl)CC1	73734776	WZDUKAPYVNYSAV-UHFFFAOYSA-N	297.786	2.792	0	50	CFAA	
Cc1nc(C)c(NC(=O)[C@H]2CCCC[C@@]2(C)N)s1	262942773	IXPQDGYQYBTWBA-ZWNOBZJWSA-N	267.398	2.606	0	50	CFAA	
c1csc(Cc2noc([C@H]3CCCCO3)n2)c1	32534808	WJOONDKMXHYURY-SNVBAGLBSA-N	250.323	2.964	0	50	CFAA	
CC(=O)C1(c2ccccc2)CCN(C[C@@H]2CCOC2)CC1	72148973	XSZXGQIWTDDMHA-INIZCTEOSA-N	287.403	2.646	0	50	CFAA	
c1ccc(CN2CCCC[C@@H]2CCn2ccnc2)nc1	77556430	HRNYGGQDQXJFSP-MRXNPFEDSA-N	270.380	2.723	0	50	CFAA	
Cc1nc2ccc(C(=O)N3CC(c4ccccn4)C3)cc2o1	216433478	FWIBVYPUZSUPKQ-UHFFFAOYSA-N	293.326	2.771	0	50	CFAA	
Cc1cc(C)n(C2CN(Cc3ccc(-c4ccn[nH]4)o3)C2)n1	215774154	NZILTVWEVQRDFS-UHFFFAOYSA-N	297.362	2.540	0	50	CFAA	
O=C(O)C1CCN(c2c(Cl)cncc2Cl)CC1	86014443	JHHDAGQONNNPQB-UHFFFAOYSA-N	275.135	2.689	0	50	CFAA	
CC[C@@H](C)Oc1ccccc1-c1nc2c([nH]1)CCCNC2=O	95511768	VFUXKNHPXLFUQS-LLVKDONJSA-N	299.374	2.930	0	50	CFAA	
CC(=O)c1ccc(-c2nc([C@H]3CCOC3)no2)s1	96162507	ODEXIWZYSWFROR-QMMMGPOBSA-N	264.306	2.505	0	50	CFAA	
CCc1cnc(NCc2csc(-c3ncccn3)n2)nc1	95380793	HVHLIAHUZGTOIA-UHFFFAOYSA-N	298.375	2.565	0	50	CFAA	
C[C@@H](O)CNCCOC(c1ccccc1)c1ccccc1	96026374	UPOYNHPPAYSBAR-OAHLLOKOSA-N	285.387	2.763	0	50	CFAA	
CC(C)OCCC(=O)Nc1ccc2nc(S)oc2c1	163579273	ZUYGQNOAFUWEOY-UHFFFAOYSA-N	280.349	2.870	0	50	CFAA	
CCN(CC)Cc1cc(OC)c(OC)cc1NC(C)=O	96027737	WSKQHHFVQAPPTM-UHFFFAOYSA-N	280.368	2.504	0	50	CFAA	
O=C(c1cc2n(n1)CCC2)N1CCC[C@H]1C1CCCC1	294648473	VMNIQVTYKBTLOV-HNNXBMFYSA-N	273.380	2.624	0	50	CFAA	
CC(C)c1cc(NCc2nc(C(C)(C)C)no2)ncn1	95357134	WFPNNHCXEMEARC-UHFFFAOYSA-N	275.356	2.893	0	50	CFAA	
CCCOc1c(Cl)cccc1NC(=O)N1CC[C@@H](O)C1	96180714	QVZAYAIHLDAIPF-SNVBAGLBSA-N	298.770	2.727	0	50	CFAA	
CC(C)CCn1cc(-c2cnn3cccnc23)cn1	96131241	GOTVVKGMVSMQOO-UHFFFAOYSA-N	255.325	2.639	0	50	CFAA	
CCc1nc(CN2CCC[C@@H]2c2ccc(F)cc2)n[nH]1	244828600	TZEBIONGGLYNHF-CYBMUJFWSA-N	274.343	2.843	0	50	CFAA	
CO[C@@H]1CCN(C(=O)c2cnc3cnccc3c2)CC1(C)C	296338170	ZXGYVXHNQXLXRR-OAHLLOKOSA-N	299.374	2.517	0	50	CFAA	
CCOC(=O)c1ccc(Br)c(F)c1F	260268862	RYGOKNPXPRVCBV-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
Cc1ccccc1CC1(N[C@@H](C)Cn2cccn2)CC1	534669415	QSBBMMGOVGKZLM-HNNXBMFYSA-N	269.392	2.945	0	50	CFAA	
CC(C)(C)n1nc(Br)c2c(Cl)ncnc21	536952678	DUBPIPALFZMMRN-UHFFFAOYSA-N	289.564	2.997	0	50	CFAA	
CC[C@H]1CCCC[C@H]1OCC(=O)Nc1ncccc1O	185135387	NXMKOBHTIYYNRV-WCQYABFASA-N	278.352	2.711	0	50	CFAA	
O=S(=O)(c1ccc(Cl)c(Cl)c1)[C@@H]1CCOC1	585136397	DSDWKDJGYRNWDQ-MRVPVSSYSA-N	281.160	2.556	0	50	CFAA	
O=C(Cc1ccsc1)NCCCC[C@H]1CCCO1	584899972	KYDQQQOCDXEKMC-ZDUSSCGKSA-N	267.394	2.756	0	50	CFAA	
Cn1ccnc1-c1noc(C[C@@H]2C[C@H]2c2ccccc2)n1	952845817	UWUZJFJEUSSXOO-STQMWFEESA-N	280.331	2.816	0	50	CFAA	
Cc1nnc([C@@H](C)NC2[C@H]3CC4C[C@H]2CC(F)(C4)C3)o1	952884068	TWYWQPIKQBHSLR-CHVQPTTNSA-N	279.359	2.945	0	50	CFAA	
C[C@@H](O)Cn1cnc(-c2ccccc2)c1C1CCOCC1	1875269054	BBHLLSGVOGXBRT-CYBMUJFWSA-N	286.375	2.825	0	50	CFAA	
CC(C)C[N@@]1C[C@H]1COc1cccc(Oc2cnccn2)c1	1875381552	YLROINXXGAPJDG-XOBRGWDASA-N	299.374	2.988	0	50	CFAA	
CCc1nc(CN=c2cc[nH]c(C)c2Br)co1	894097458	DPTCOKFSORHVQQ-UHFFFAOYSA-N	296.168	2.737	0	50	CFAA	
CCc1nocc1C(=O)N1CC[C@@H]2CC[C@@]21c1cccnc1	888831842	UXNSBBWFDTWXEW-SJCJKPOMSA-N	297.358	2.783	0	50	CFAA	
O=C(OC1CSC1)c1cnc2ccsc2c1	1346437636	QIUZNLLHOMTVOL-UHFFFAOYSA-N	251.332	2.569	0	50	CFAA	
CC(C)C[C@]1(CO)CCCN1C(=O)c1ccoc1Cl	277763187	OYHQAZCYMNWPRS-AWEZNQCLSA-N	285.771	2.946	0	50	CFAA	
C=CC(=O)N1Cc2ccccc2[C@H](C(=O)OC(C)(C)C)C1	585140437	DLHKJBPGHWTXSJ-CQSZACIVSA-N	287.359	2.640	0	50	CFAA	
COCCn1cc(NC(=O)c2ccc(C)cc2Cl)cn1	191223909	SPEJAQUEGGSWDE-UHFFFAOYSA-N	293.754	2.744	0	50	CFAA	
CN(CCCc1ccc2c(c1)CCO2)C[C@@H]1CCCO1	193237260	GACGVXJJNMGGLV-INIZCTEOSA-N	275.392	2.665	0	50	CFAA	
COC[C@@H](NCCc1nc(C)no1)c1ccc(Cl)cc1	194091766	GALTTZIETBFGNZ-CYBMUJFWSA-N	295.770	2.551	0	50	CFAA	
c1ccc(CO[C@H]2CCCN(Cc3ccoc3)C2)nc1	1506417925	MAJBVFLGKDGVHD-INIZCTEOSA-N	272.348	2.856	0	50	CFAA	
CCc1ccc2nc(NCc3nc(O)n[nH]3)cc(C)c2c1	1506396151	OKOQVNNPPNOIGF-UHFFFAOYSA-N	283.335	2.541	0	50	CFAA	
COc1ccc(CN(C)c2ccnc(C)n2)c2cccnc12	1529126005	KNJSEYATAOGJHK-UHFFFAOYSA-N	294.358	2.978	0	50	CFAA	
C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)CCN	237393090	AQIIAAKTMUTEMA-MNOVXSKESA-N	268.788	2.639	0	50	CFAA	
C[C@@H]1COc2ccc(C(=O)N3CCOC4(CCC4)C3)cc21	1614950171	LDJNPYLVZPSKAL-GFCCVEGCSA-N	287.359	2.578	0	50	CFAA	
Cc1ncsc1CNC(=O)c1ccc2c(c1)[C@@H](C)CO2	1615599524	LQXODBKXCMZGRK-VIFPVBQESA-N	288.372	2.877	0	50	CFAA	
N[C@@H](CNc1ncc(Cl)cc1Br)C1CC1	162825810	GAVLPPVZIOYCCR-VIFPVBQESA-N	290.592	2.647	0	50	CFAA	
CC(C)NC(=O)[C@H](Cc1ccccc1)n1cccc1	12138154	MRGQHLAYWKSEAT-HNNXBMFYSA-N	256.349	2.797	0	50	CFAA	
Cc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C)c(C)c1	19771295	RUNNMQWVTBLAMJ-DOTOQJQBSA-N	258.409	2.972	0	50	CFAA	
CC(C)(C)SCCNS(=O)(=O)c1ccc(F)cc1	2980417	ICJTYTMLPPEBMG-UHFFFAOYSA-N	291.413	2.636	0	50	CFAA	
CCOc1ccc(NC(=O)CCN(CC)CC)cc1	4787886	CDKHFZPGAXPOFE-UHFFFAOYSA-N	264.369	2.756	0	50	CFAA	
C[C@@H](NC(=O)c1cccnc1)c1nc(-c2ccccc2)no1	4998452	GCPZKAUXJVDZBE-LLVKDONJSA-N	294.314	2.623	0	50	CFAA	
CCN(CC)c1nc(NC(C)(C)C)nc(=S)[nH]1	5904774	KRFDMAVFWPYSDG-UHFFFAOYSA-N	255.391	2.591	0	50	CFAA	
Cc1cc(Cl)ccc1OCc1nnc(S)n1C	2522210	ZFIDHFSYPWDWLK-UHFFFAOYSA-N	269.757	2.645	0	50	CFAA	in-vitro
CC1CCC(Oc2cc(CNC(=O)N(C)C)ccn2)CC1	113905825	UCKYDEKQIIKSSQ-UHFFFAOYSA-N	291.395	2.810	0	50	CFAA	
CCOc1ccc([C@H](C)NC(=O)c2cccnc2)cc1	13329486	YQRUGIUYXRZYEK-LBPRGKRZSA-N	270.332	2.971	0	50	CFAA	
COc1ccc(NC(=O)N[C@H](c2ncc[nH]2)C(C)C)cc1	225838036	CVFAEKYFVCVONQ-ZDUSSCGKSA-N	288.351	2.937	0	50	CFAA	
CC(C)(CC1CCOCC1)NCc1cnn2c1CCC2	2325812762	FHTNVAFKNOTFKR-UHFFFAOYSA-N	277.412	2.514	0	50	CFAA	
Cn1ccnc1SCC(=O)c1ccc(F)cc1	51710	WVXJVYRMYATEFO-UHFFFAOYSA-N	250.298	2.534	0	50	CFAA	
CCOC(=O)Nc1ccccc1NC(=O)OCC	65312	XRVGYXSUXNKZBE-UHFFFAOYSA-N	252.270	2.823	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@H]2CC2(Cl)Cl)cc1	194032	MTKHGJFAJVWPKU-SECBINFHSA-N	279.188	2.963	0	50	CFAA	
O=Cc1c(Nc2ccccc2Cl)nc2ccccn2c1=O	297920	MXFVDRQFTYWPFW-UHFFFAOYSA-N	299.717	2.904	0	50	CFAA	
COc1ccc(NC(=O)NCCN(C)c2ccccc2)cc1	401548	XYPJEFFMXZZMQA-UHFFFAOYSA-N	299.374	2.953	0	50	CFAA	
CCOP(=O)(NC(=O)OC(C)(C)C)OCC	2560649	MJJRHRHTDZXUKY-UHFFFAOYSA-N	253.235	2.692	0	50	CFAA	in-vitro
CC(C)Oc1ccc(CC(=S)N2CCOCC2)cc1	2466124	MCIZGAOHEXSJER-UHFFFAOYSA-N	279.405	2.676	0	50	CFAA	
COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1	2473032	MZWHJSCEBUEVLY-OAHLLOKOSA-N	283.327	2.721	0	50	CFAA	
O=C1CCc2cc(OCc3ccc4c(n3)NCC4)ccc21	2356145642	GLFHSUWPZBOQGP-UHFFFAOYSA-N	280.327	2.758	0	50	CFAA	
COCCNCCOc1cc(C)cc(C(C)C)c1	3462054	JDVULKKINQGINR-UHFFFAOYSA-N	251.370	2.733	0	50	CFAA	
Cc1cccc2cc(COC(=O)c3ccccn3)c(=O)[nH]c12	4039317	PBFWEIADECNSIP-UHFFFAOYSA-N	294.310	2.589	0	50	CFAA	
COc1cccc(CO)c1OCc1ccccc1F	4840251	OTPMNAFCRSFUSS-UHFFFAOYSA-N	262.280	2.906	0	50	CFAA	
CC(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)no1	4998125	RHTQYNAICUVVII-SSDOTTSWSA-N	265.700	2.587	0	50	CFAA	
CCOc1ccccc1NC(=O)Nc1ccccc1C(N)=O	6728028	CZUUZIJLACTREW-UHFFFAOYSA-N	299.330	2.828	0	50	CFAA	
COc1ccc(-c2noc(CSC)n2)c(OC)c1	20868260	QAQKPVMSUWGYNN-UHFFFAOYSA-N	266.322	2.617	0	50	CFAA	
CCc1ccc(CCC(=O)NCc2cccnc2)cc1	10367871	QBTOBRVKKLMOPC-UHFFFAOYSA-N	268.360	2.893	0	50	CFAA	
C[C@H]1CC(=O)N(Cc2ccccc2)c2ccccc2N1C=O	268920	MDXBSLZCDBUPGB-AWEZNQCLSA-N	294.354	2.975	0	50	CFAA	
COCCCn1ccnc1-c1cc(C(C)(C)C)[nH]n1	71776363	MKWWQKQDUFRMOX-UHFFFAOYSA-N	262.357	2.607	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)c1cccc(F)c1	4626536	ZTNOEVIUKDOXEA-UHFFFAOYSA-N	283.306	2.675	0	50	CFAA	
O=C(O)CSCC(=O)Nc1c(Cl)cccc1Cl	5248630	KEHKZNVVVYUTFY-UHFFFAOYSA-N	294.159	2.750	0	50	CFAA	
C[C@@H](Cc1ccc(O)cc1)NC(=O)N1CCC[C@@H]1C1CC1	363477500	XBRWCMIZLRUXHZ-BLLLJJGKSA-N	288.391	2.907	0	50	CFAA	
CCCc1ccc2[nH]ccc(=N[C@@H](C)Cn3cncn3)c2c1	450293661	YCVNQWRQYFYLLN-ZDUSSCGKSA-N	295.390	2.701	0	50	CFAA	
CC(C)n1nccc1CN[C@@H]1CCc2ccccc2OC1	367164281	HGKBDLSXTXUVAJ-OAHLLOKOSA-N	285.391	2.947	0	50	CFAA	
Cc1ccc([C@@H]2CN(c3nnc(C)o3)CCO2)c(C)c1	367455606	IORREGQQNUZVGX-AWEZNQCLSA-N	273.336	2.573	0	50	CFAA	
CCOc1ccc([C@H]2CCCN2CCC(=O)O)cc1	236895009	WCNJNCBODCMYMW-CQSZACIVSA-N	263.337	2.697	0	50	CFAA	
CCC[C@H](NC[C@@]1(C)CCC(=O)N1)C1CCCC1	453429224	QFKHRHLYBKCVEJ-DZGCQCFKSA-N	252.402	2.604	0	50	CFAA	
CCCc1ccc(-c2nccn2[C@H]2C=CS(=O)(=O)C2)o1	72166936	LOYBQNSRNOIKAW-NSHDSACASA-N	292.360	2.579	0	50	CFAA	
COC(=O)c1cnc(Nc2cccc(C)c2)nc1C	72406628	SLBJHDAVINBGNP-UHFFFAOYSA-N	257.293	2.624	0	50	CFAA	
COC1(C(=O)N[C@@H](C)CCC2CCCCC2)CCNCC1	159167284	WFFLHEKVBXFYLC-AWEZNQCLSA-N	296.455	2.620	0	50	CFAA	
CN(Cc1cscn1)Cc1cc(C(C)(C)C)n[nH]1	214950164	FEHQXPLKFJJAKV-UHFFFAOYSA-N	264.398	2.796	0	50	CFAA	
CSc1ccc(C(=O)N(C)C[C@]2(C)CCN(C)C2)cc1	218813042	VPRCTMUGZSNBHB-MRXNPFEDSA-N	292.448	2.822	0	50	CFAA	
CCc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72140649	ZWBJXJQTKDCPTE-ZDUSSCGKSA-N	269.348	2.765	0	50	CFAA	
Cc1ccc2[nH]c(CNC(=O)c3cccn3C3CC3)nc2c1	182259231	QAIOATIIXCREAY-UHFFFAOYSA-N	294.358	2.938	0	50	CFAA	
CCc1ccc(Nc2cc(C)nc3ncnn23)cc1	85945221	KDWWOCYEHRRCLT-UHFFFAOYSA-N	253.309	2.739	0	50	CFAA	
O=C(c1ccc(Oc2ccccc2)o1)N1CCN2CC[C@H]1C2	615569355	WRVWLQSWSYNJTF-ZDUSSCGKSA-N	298.342	2.602	0	50	CFAA	
Cc1nncn1CCN1C[C@@H](c2ccccc2)C(C)(C)C1	426493916	DDYJCWQNWCDFJU-INIZCTEOSA-N	284.407	2.712	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2cc(F)ccc2[C@H]1C(=O)O	85210688	VWNPAQSTAAGPBH-LBPRGKRZSA-N	295.310	2.745	0	50	CFAA	
CC(C)CCNC(=O)[C@H](c1cccc(F)c1)N(C)C	95352514	IEKPWPAQIYLZAX-AWEZNQCLSA-N	266.360	2.591	0	50	CFAA	
O=C(COc1ccc(Cl)cc1)N[C@H]1C=CCC1	855419413	JUKNVCGDDRXXMW-NSHDSACASA-N	251.713	2.554	0	50	CFAA	
Cc1cc(-c2ccccc2)nn1CCC1OCCO1	95918274	QZTJFMMAZUHSNE-UHFFFAOYSA-N	258.321	2.622	0	50	CFAA	
Cc1ccn(CCN2C[C@@](C)(c3ccccc3)CCC2=O)n1	91656499	CCIPCVCMOLMIPL-SFHVURJKSA-N	297.402	2.772	0	50	CFAA	
O=C(Nc1cccc(C2(O)COC2)c1)OCc1ccccc1	97455234	BUFDIBSCPMOKDO-UHFFFAOYSA-N	299.326	2.653	0	50	CFAA	
C[C@H]1c2cccn2CCN1C(=O)[C@H]1C[C@H]2CC[C@H]1C2	248500704	VANYSLXLZYNZOE-XUXIUFHCSA-N	258.365	2.828	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc2c(c1)CCC2	245242128	APIQRZWCWHUZCD-WMHQRMGPSA-N	299.370	2.861	0	50	CFAA	
CO[C@@H](C(=O)Nc1ccc2nccnc2c1)c1ccccc1	183205023	HJHYEPWQMSSIAZ-MRXNPFEDSA-N	293.326	2.956	0	50	CFAA	
CC(=O)Nc1nc(C(=O)NC2(C)CCC(C)CC2)cs1	299567565	JMRGCAWTHZURRG-UHFFFAOYSA-N	295.408	2.800	0	50	CFAA	
CC(C)(C)n1ncnc1[C@H](O)c1cccc(Cl)c1	825578300	VXZMDXLROUEIHO-LLVKDONJSA-N	265.744	2.768	0	50	CFAA	
Cc1cc(-c2nc(C)nn2C(C)(C)C)c2c(C)nn(C)c2n1	825277404	IVIFFDRTCYISJW-UHFFFAOYSA-N	298.394	2.907	0	50	CFAA	
O=C1NC2(CCCCC2)O[C@H]1C(Cl)(Cl)Cl	71771143	FGHSXSPOTVNSHQ-ZCFIWIBFSA-N	272.559	2.532	0	50	CFAA	
COc1ccccc1/C=C/CN1CCC(c2ncon2)CC1	1875255587	HHYHJJGGHALUJQ-GQCTYLIASA-N	299.374	2.971	0	50	CFAA	
CO[C@@H](C)[C@@]12C[C@@H](NC(=O)N1C)c1c(Cl)cccc1O2	1875293777	BVOMBFGYFHHBQX-HNXYLICVSA-N	296.754	2.550	0	50	CFAA	
Cc1nnc([C@H]2CCCN(Cc3ccccn3)[C@H]2C)o1	886096645	MVIPWUXEEVHVPB-FZMZJTMJSA-N	272.352	2.541	0	50	CFAA	
Cc1cccnc1[C@@H](C)NC(=O)c1ccc(Cl)cn1	1472344536	AKWCZIGIDPLJCX-SNVBAGLBSA-N	275.739	2.929	0	50	CFAA	
O=C(CCC(=O)N1C[C@H]2C[C@@H]2C1)c1ccc2c(c1)CCC2	585124043	KNKJJZALTOGPPV-HZPDHXFCSA-N	283.371	2.617	0	50	CFAA	
C[C@H](NCc1ccc(CO)cc1)[C@@H](c1ccccc1)N(C)C	585117576	LYWDZPVSJTZQPQ-KXBFYZLASA-N	298.430	2.960	0	50	CFAA	
C[C@H](NC(=O)C(F)F)[C@H]1CCCc2ccccc21	408514896	JOVIEMZFYAOTCU-GXSJLCMTSA-N	253.292	2.876	0	50	CFAA	
Cc1nc(NC[C@H]2CCCO2)ccc1Br	223871867	QTFJKFZOOLVYRV-SECBINFHSA-N	271.158	2.743	0	50	CFAA	
FC(F)COCCSc1nc2cc(Cl)cnc2[nH]1	225432556	OQWGLHDRNVPPFR-UHFFFAOYSA-N	293.726	2.985	0	50	CFAA	
COC(=O)C1CCC(N[C@H](C)c2cccc(O)c2)CC1	192035455	FRNGWQMAJDDNLO-LKSINWNRSA-N	277.364	2.775	0	50	CFAA	
O=C(O)c1cccc2c1CN(C(=O)[C@@H]1CC=CCC1)CC2	649257714	VRHRPHMIGPIOEH-CYBMUJFWSA-N	285.343	2.626	0	50	CFAA	
C[C@@]1(CNc2ncnc3c2ncn3C2CC2)CC1(F)F	664401031	ZFXLWUSCEZWTLR-LBPRGKRZSA-N	279.294	2.618	0	50	CFAA	
CCc1ccc(CN(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)s1	1704336964	NYAADDQGSAFZQW-FRRDWIJNSA-N	292.448	2.657	0	50	CFAA	
FC(F)(F)C12CC(CN1Cc1noc(-c3ccoc3)n1)C2	1615049467	KIZKWPWMMXZUIE-UHFFFAOYSA-N	299.252	2.856	0	50	CFAA	
COc1ccccc1S(=O)(=O)[C@@H](C)c1nccs1	1615581187	BUBFIZXYFPKKNY-VIFPVBQESA-N	283.374	2.687	0	50	CFAA	
O=C(COc1cc(Cl)ccc1Cl)Nc1ccon1	11427696	BZBVJQHGKHUYBV-UHFFFAOYSA-N	287.102	2.999	0	50	CFAA	
CC(C)[C@@H](Oc1ccccc1Br)C(=O)O	11949998	DDJXREVQQNJVGW-SNVBAGLBSA-N	273.126	2.937	0	50	CFAA	
CCC/C(=N\OCC)C1=C(C(=O)OC)C(C)(C)CC1=O	16134147	GJZIWXNHWSUDKG-MHWRWJLKSA-N	281.352	2.648	0	50	CFAA	biogenic
Sc1nnc(-c2ccncc2)n1-c1ccccc1	17744224	KPJBNFINSPXEGF-UHFFFAOYSA-N	254.318	2.618	0	50	CFAA	
C[C@H]1C[C@@H](N)CCN1C(=O)CCc1ccc(Cl)cc1	237490536	ODYLDPRNXRPNSY-FZMZJTMJSA-N	280.799	2.611	0	50	CFAA	
O=C(O)c1cc(Br)sc1Br	1701407	PZBUYFPAASJYSI-UHFFFAOYSA-N	285.944	2.971	0	50	CFAA	in-vitro
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O)[C@@H]2O	3872492	PROQIPRRNZUXQM-PXOUGSPUSA-N	288.387	2.580	0	50	CFAA	biogenic,world
Clc1ccc2c(c1)C[C@H](c1nc([C@@H]3CCOC3)no1)O2	329689537	CPSMICFTMZFRBU-PRHODGIISA-N	292.722	2.903	0	50	CFAA	
CN(C(=O)c1occ2c1CCC2)[C@@H](CCO)c1ccccc1	585081936	DQNXWDILCFIQRB-INIZCTEOSA-N	299.370	2.964	0	50	CFAA	
CSC[C@H](C)C(=O)NCc1ccc(-c2cnc[nH]2)cc1	585130526	SVISLXXOQGCGGD-NSHDSACASA-N	289.404	2.692	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2cnn(C3CCC3)c2)cc1	901814315	JDULGAIJOJJFGG-UHFFFAOYSA-N	291.376	2.717	0	50	CFAA	
CCc1cnc(SC2CCC3(CC2)OCCO3)[nH]1	823550003	HXRXYFUIACNLOP-UHFFFAOYSA-N	268.382	2.750	0	50	CFAA	
Cc1cc(CNCC2(C(=O)O)CC2)cc(C)c1OC(F)F	841808844	PWQHINKOZGUMKE-UHFFFAOYSA-N	299.317	2.859	0	50	CFAA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1	100103873	SHJXHBXASKLWHY-JURCDPSOSA-N	267.328	2.697	0	50	CFAA	
COc1ccc(C(=O)Nc2cccc(OC)c2)cc1	54857	JVSYKMQEVJDAIF-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
COc1ccc(N2C(=O)C=C(Nc3ccccc3)C2=O)cc1	84404	YWAGNUSXKZYCKN-UHFFFAOYSA-N	294.310	2.564	0	50	CFAA	
Cc1csc(NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)n1	117685	QXEVKNXQPXARIR-YMTOWFKASA-N	296.392	2.917	0	50	CFAA	
CCOc1ccc2nc(SCC(=O)O)nc(C)c2c1	203271	JSKRLZCGDLJAIK-UHFFFAOYSA-N	278.333	2.514	0	50	CFAA	
Cc1cc(C)c(NS(=O)(=O)c2ccc(N)cc2)c(C)c1	286799	XBMADYXUVVGVFF-UHFFFAOYSA-N	290.388	2.995	0	50	CFAA	
Cc1nnc2sc(COc3ccc(Cl)cc3)nn12	385122	LRKJMZPTOCZLNM-UHFFFAOYSA-N	280.740	2.727	0	50	CFAA	
CCOC(=O)c1cc(Br)cc(CC)c1N	393132	SAFXLTVQYJESOM-UHFFFAOYSA-N	272.142	2.770	0	50	CFAA	
CNc1nc2ccccc2n1CC(=O)c1ccccc1	438830	HWCCATVMRDYAME-UHFFFAOYSA-N	265.316	2.961	0	50	CFAA	
Cc1nn2c(C)c(C(=O)O)cnc2c1-c1ccccc1	323687	BBSUDQRGSXZPSA-UHFFFAOYSA-N	267.288	2.711	0	50	CFAA	
CCC[C@@H](C)NC(=O)Cc1ccc(OC)c(OC)c1	1218086	LECBCQYGSJCFKM-LLVKDONJSA-N	265.353	2.551	0	50	CFAA	
Fc1ccccc1OCCSc1ncccn1	2845299	XWAGDHJBBMDBCP-UHFFFAOYSA-N	250.298	2.787	0	50	CFAA	
CCCN1CCC[C@]2(CCCN2Cc2nccs2)C1=O	2356165739	HWRIYUSZQHWYIC-HNNXBMFYSA-N	293.436	2.510	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C[C@@H](O)COCc2ccccc2F)C1	6008121	SPIIONDFFFARTK-IJEWVQPXSA-N	295.398	2.681	0	50	CFAA	
CCC(=O)Nc1ccccc1C(=O)NCc1ccco1	8722819	CXDLBEVWHCDLQR-UHFFFAOYSA-N	272.304	2.558	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CN(C)C[C@H]1CC	102190434	VFVRCUAINDTTOF-CJNGLKHVSA-N	261.365	2.807	0	50	CFAA	
Cc1nc(CN(C)Cc2cn[nH]c2C2CCCCC2)no1	67649412	KAJJRIHHODIIKV-UHFFFAOYSA-N	289.383	2.781	0	50	CFAA	
CCc1ccc2occ(C(=O)N3[C@H]4COC[C@H]3C4)c2c1	348105442	CXJVBUICEDWIBN-VXGBXAGGSA-N	271.316	2.609	0	50	CFAA	
COc1ccc([C@@H](O)c2ccc(F)cc2)cc1OC	4255905	YVYXGDYISKEXOY-HNNXBMFYSA-N	262.280	2.925	0	50	CFAA	
CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1	113421646	RAPQKVQJRFXKQJ-UHFFFAOYSA-N	280.283	2.515	0	50	CFAA	
Cc1[nH]nc(C(F)F)c1NC(=O)c1ccc2nccn2c1	353548094	VDPISSGUQWPWRP-UHFFFAOYSA-N	291.261	2.556	0	50	CFAA	
Cc1cc2c(NCCc3ccc4c(c3)CCO4)nccn2n1	252549491	RIYOIECMQMNLCD-UHFFFAOYSA-N	294.358	2.627	0	50	CFAA	
CC(C)O[C@@H](C)c1n[nH]c(=O)n1CC1CCCCC1	65370014	LIMYVLOKWHKANA-NSHDSACASA-N	267.373	2.638	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(C(=O)O)(C(F)(F)F)CC1	66055111	NECZIICXICWRHJ-UHFFFAOYSA-N	297.273	2.651	0	50	CFAA	
CC(=O)c1ccc2c(c1)CCN(C(=O)N(C)C(C)C)CC2	253419677	AWODCTTVZSMTQY-UHFFFAOYSA-N	288.391	2.750	0	50	CFAA	
O=C(Cc1c(F)cccc1F)Nc1ccncc1F	122964216	NPKLSIZZVJUZEQ-UHFFFAOYSA-N	266.222	2.680	0	50	CFAA	
CC[C@@H](C)n1ncc(NC(=O)N(C)C2CC2)c1C	331886417	LRXBVXSZODUXOM-SECBINFHSA-N	250.346	2.789	0	50	CFAA	
CC(C)NC(=O)Cn1ccc2c(Cl)cccc21	32096503	VVNPHPHEFZISPN-UHFFFAOYSA-N	250.729	2.819	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@@H](CCCO)C1)c1ccc(F)cc1	457127763	XCTBDIJFZWEEHO-ZIAGYGMSSA-N	293.382	2.940	0	50	CFAA	
CC(C)Oc1cncc(N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)n1	128294087	ZOXPBEGGIBDQTF-DFBGVHRSSA-N	289.379	2.633	0	50	CFAA	
CN(C(=O)c1cncc(-c2ccccc2)c1)C1CCNCC1	237115530	WFSAAMPUHSLVPD-UHFFFAOYSA-N	295.386	2.573	0	50	CFAA	
Fc1ccc(CC2CCN(C[C@@H]3CCNC3)CC2)cc1	72154515	OXQQHVNXRBRISI-MRXNPFEDSA-N	276.399	2.690	0	50	CFAA	
OC[C@@H]1CCCCC[C@@H]1Nc1ccnc(C2CC2)n1	129964390	DHVTWDIIVNDZDC-STQMWFEESA-N	261.369	2.707	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)C(C)(C)c2ccccc2C)C1	178337737	VPTHEMAFQHUEFQ-HNNXBMFYSA-N	288.435	2.731	0	50	CFAA	
COCCC[C@@H](C)C(=O)NC1(C)Cc2ccccc2C1	180018804	XSRBQBLYAVKRRG-CYBMUJFWSA-N	275.392	2.723	0	50	CFAA	
CC(C)N(C)CC(=O)Nc1ccc(N(C)C)c(Cl)c1	49400099	DTAYOBWVZVKGIX-UHFFFAOYSA-N	283.803	2.685	0	50	CFAA	
O=C(c1cnc(-c2cccnc2)nc1)N1CCCCCCC1	95373916	BNGXEKDFPKTAEC-UHFFFAOYSA-N	296.374	2.945	0	50	CFAA	
CC1(C)CN(CCOCc2ccccc2)CC[C@]1(C)O	91895056	KRUBAVKSPWODFQ-KRWDZBQOSA-N	277.408	2.686	0	50	CFAA	
Cc1ccnc(NCCCc2nc(C)c(C)s2)n1	95388551	XXEVQNGXWBCMBL-UHFFFAOYSA-N	262.382	2.903	0	50	CFAA	
Cc1ccnc(N[C@@H](C)Cc2ccc(N(C)C)cc2)n1	95388699	OFWOYEZGVSIGIB-ZDUSSCGKSA-N	270.380	2.894	0	50	CFAA	
CN1C[C@H]2CC[C@@H]1CN(C(=O)c1ccc(Cl)s1)C2	91819380	HZASIXCLHFQGFE-NXEZZACHSA-N	284.812	2.568	0	50	CFAA	
Cc1cccnc1[C@H](C)NC(=O)c1ccc2nccn2c1	91817523	DKZLNTFGVFJASV-LBPRGKRZSA-N	280.331	2.529	0	50	CFAA	
Cc1ccc(CO[C@H](C)C(=O)Nc2ccccn2)cc1	623672906	HQZPIDRAPBZYTA-CYBMUJFWSA-N	270.332	2.934	0	50	CFAA	
CC1(C)NC(=O)Nc2c(Br)cccc21	255188364	JOQJJVYASCKDPS-UHFFFAOYSA-N	255.115	2.819	0	50	CFAA	
Cn1cc(C(F)F)c(CNc2ncnc3sccc23)n1	864357415	WMWXEWAJDXJDHP-UHFFFAOYSA-N	295.318	2.975	0	50	CFAA	
Cc1ccc([C@]2(C(=O)NCC3(C)COC3)CC2(C)C)cc1	299784550	HFGRZTJSFLVKTO-SFHVURJKSA-N	287.403	2.815	0	50	CFAA	
O=c1c2c(F)cccc2ncn1[C@@H]1C[C@@H]2CC[C@H]1C2	584901192	QKHWLONNIQBFCG-GBIKHYSHSA-N	258.296	2.897	0	50	CFAA	
CC[C@@H](NC(=O)Cc1cccs1)c1ncc(C)[nH]1	670448460	ZQOLIDZLLZZSMO-LLVKDONJSA-N	263.366	2.590	0	50	CFAA	
Cn1cc(C[N@]2C[C@@H]2COc2ccc3ccccc3c2)cn1	1875378602	HLNYITZHCXGCSZ-DYESRHJHSA-N	293.370	2.837	0	50	CFAA	
O=c1[nH]c2cc(-c3ccc4c(c3)OCCO4)ccc2o1	41389462	USKJGCWLOFTUEX-UHFFFAOYSA-N	269.256	2.559	0	50	CFAA	
Cc1c([C@H]2OCC[C@@H]2C(=O)Nc2ccsc2)cnn1C	275372782	NSZMLSBWIBHDCE-AAEUAGOBSA-N	291.376	2.506	0	50	CFAA	
Cc1c(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)[nH]c2c(F)cccc12	1074618856	JPTJZYVLTAFLMN-CYZMBNFOSA-N	288.322	2.523	0	50	CFAA	
COc1cncc(C(=O)N(C(C)C)C2CCCCC2)n1	276733671	JAPSAEYXMYYWAT-UHFFFAOYSA-N	277.368	2.669	0	50	CFAA	
COc1ccc(CNC(=O)[C@@H]2CCCO[C@@H]2C)cc1Cl	189509329	LQMCFXVEFNTQJD-ZYHUDNBSSA-N	297.782	2.780	0	50	CFAA	
C[C@H]1OCCC[C@@H]1C(=O)N(C)c1ccc(Cl)cn1	191899486	JGIIWEKLBNOKGL-KOLCDFICSA-N	268.744	2.513	0	50	CFAA	
Cc1ccc(CNc2nc3ncccn3n2)cc1Cl	195032703	FKGRNGDSWHDYTF-UHFFFAOYSA-N	273.727	2.698	0	50	CFAA	
Clc1c[nH]ccc1=N[C@@H](C1CC1)[C@H]1CCCCO1	656209178	QPUPCDDHGSUBNQ-KGLIPLIRSA-N	266.772	2.917	0	50	CFAA	
CO[C@@H]1CCN(Cc2ccc(F)cc2C(=O)O)CC1(C)C	584731067	GOXLFIFZUMXFHE-CQSZACIVSA-N	295.354	2.771	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)NCC1(C(=O)O)CCC1	219567051	SZZYIWVXNZQGEW-UHFFFAOYSA-N	281.739	2.633	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2cccs2)cc1	4672733	OIYQCRNRSMHPBG-UHFFFAOYSA-N	275.329	2.716	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3nccs3)C[C@@H]21	1704343114	SYOSFNYSJHVLCX-NTZNESFSSA-N	252.383	2.521	0	50	CFAA	
Cc1ncc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)cn1	1772815535	NQKUNGIANGPPKL-NSHDSACASA-N	292.342	2.961	0	50	CFAA	
NCc1nnc(NCC2(c3ccccc3)CCCCC2)o1	1772707728	VNNNWOVMGUEDMB-UHFFFAOYSA-N	286.379	2.842	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1CCC([C@H](O)CO)CC1	1772816400	LKBVHNROASFJJQ-SXKJYUOZSA-N	281.440	2.744	0	50	CFAA	
COc1ccc(OC[C@H](O)CN(C)C2CCCCC2)cc1	5674913	KFRQZJPGDZKWDM-OAHLLOKOSA-N	293.407	2.699	0	50	CFAA	
CCN(CC)CCNc1nc2cc(Cl)ccc2[nH]1	5686321	UQTXYSJOFDTZTQ-UHFFFAOYSA-N	266.776	2.970	0	50	CFAA	
Cc1cccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)c1	13012941	MWZIZNFTGIVFDU-ZDUSSCGKSA-N	282.343	2.752	0	50	CFAA	
Cc1cc(C(=O)NCc2cccc(Br)c2)no1	13327484	XBNFNJAQNANAQC-UHFFFAOYSA-N	295.136	2.676	0	50	CFAA	
CN1CCC(C)(c2nc(Cc3ccsc3)no2)CC1	19743106	UGRPPIMSDMTNAJ-UHFFFAOYSA-N	277.393	2.705	0	50	CFAA	
CN(CCCN)C(=O)N[C@H]1C[C@H](c2ccccc2Cl)C1	569794921	QFKUXJAWSNAIAP-HAQNSBGRSA-N	295.814	2.576	0	50	CFAA	
S=C(NCc1ccc2c(c1)OCO2)NC1CCCCC1	173690	PBULOHFPQRXAHO-UHFFFAOYSA-N	292.404	2.712	0	50	CFAA	
COc1ccc(-n2c(S)nnc2-c2ccncc2)cc1	172131	MBKUEKQPGNCQRO-UHFFFAOYSA-N	284.344	2.627	0	50	CFAA	in-vitro
CCc1oc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1C	261834251	TXPGQHCJVZOVEK-LSDHHAIUSA-N	298.386	2.717	0	50	CFAA	
CC(C)(Cc1ccccc1)C(=O)N1CCN2CCC[C@H]2C1	265621675	ZZSBRCHZYRNLJK-INIZCTEOSA-N	286.419	2.562	0	50	CFAA	
CC(C)(C)OC(=O)n1cc(CCO)c2ccccc21	36387651	VTFPZEDGWAEVDL-UHFFFAOYSA-N	261.321	2.959	0	50	CFAA	in-vitro
Cc1nc(C)c(CC(=O)Nc2nccnc2C(C)C)s1	906428073	YOAFGBAPIRDXJY-UHFFFAOYSA-N	290.392	2.855	0	50	CFAA	
C[C@@H]1CCc2sc(C(=O)NC[C@H]3CCCO3)cc2C1	13331189	FNFJHNKASSAHNU-ZYHUDNBSSA-N	279.405	2.782	0	50	CFAA	
Cc1ccc(C(=O)NC[C@@H](CC2CC2)C(=O)O)cc1C	405295849	ONQXSJGMVWCBSJ-CQSZACIVSA-N	275.348	2.534	0	50	CFAA	
Cc1c(Cl)cccc1C(=O)NC[C@@H](CC1CC1)C(=O)O	405285627	DQPAMMZNCAHSQN-LLVKDONJSA-N	295.766	2.879	0	50	CFAA	
CCc1nccn1Cc1cn(-c2ccc(F)c(C)c2)nn1	2325761015	VOSSYQMLJJLUSW-UHFFFAOYSA-N	285.326	2.522	0	50	CFAA	
O=C(Nc1nccs1)N1C[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1	2325796321	ITIPXUJHGJSOBL-IWDIQUIJSA-N	275.377	2.819	0	50	CFAA	
CC(C)C(C)(C)CNC1=NC[C@@H]2CC[C@@H](C)CN12	2325864167	IDHQHJZRPXEJKC-OLZOCXBDSA-N	251.418	2.728	0	50	CFAA	
CC[C@H](Oc1ccccc1)C(=O)NCc1ccncc1	35348	QLXMTLDCAXCSBD-HNNXBMFYSA-N	270.332	2.555	0	50	CFAA	
COc1cc(C(=O)N(C(C)C)C(C)C)cc(OC)c1OC	64357	OETBURNRZVFMMY-UHFFFAOYSA-N	295.379	2.971	0	50	CFAA	
Cc1sc2ncn(C)c(=O)c2c1-c1ccccc1	145954	SEKCQXZRUCNSMC-UHFFFAOYSA-N	256.330	2.970	0	50	CFAA	
CC[C@@H](CO)NC(=O)Nc1cccc2ccccc12	405886	DVNVWLNMDUURTB-LBPRGKRZSA-N	258.321	2.732	0	50	CFAA	
O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2	609964	UBUXAHQUMYABBQ-UHFFFAOYSA-N	276.317	2.799	0	50	CFAA	
CSc1nc2nc(C)cc(-c3ccccc3)n2n1	1066824	BLMBLSAMZLOVEZ-UHFFFAOYSA-N	256.334	2.822	0	50	CFAA	
c1ccc(CSc2nnc([C@H]3CCCN3)o2)cc1	1279206	OIUXDNFIIPLWDV-LLVKDONJSA-N	261.350	2.786	0	50	CFAA	
CCOc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)C2=O	2223602	XQMWWHIDJLXIEQ-VIFPVBQESA-N	273.332	2.900	0	50	CFAA	
CC(C)N1CCC[C@]2(CCCN2Cc2cncs2)C1=O	2356139617	GHLPZEBJYYEHJE-OAHLLOKOSA-N	293.436	2.509	0	50	CFAA	
COc1cccc(NC(=O)c2ccc(Cl)nc2)c1	4542154	ASXCWGAHQLUQBZ-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
CCOC(=O)/C(CC(=O)O)=C(\C)c1cccc(OC)c1	4776779	YFEDYDLKTLGQEV-JLHYYAGUSA-N	278.304	2.507	0	50	CFAA	
CC(=O)C(C(C)=O)=C1NC=C(c2ccccc2)S1	6492563	JNMUFMVTLGGXIK-UHFFFAOYSA-N	259.330	2.711	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1Cl	6703401	BFHCRXMDHPHRPA-UHFFFAOYSA-N	289.784	2.523	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCOc1ccccc1	227219700	BBZUKXPNMHMNNW-BPUTZDHNSA-N	289.375	2.783	0	50	CFAA	
CN(Cc1ccn[nH]1)Cc1c[nH]nc1-c1ccc(F)cc1	55282176	AOELHLHLNOAKIO-UHFFFAOYSA-N	285.326	2.571	0	50	CFAA	
COc1cc(-c2noc(-c3c[nH]c(C)n3)n2)ccc1F	20906237	DJJGPOFLWQVWJV-UHFFFAOYSA-N	274.255	2.583	0	50	CFAA	
Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c1	101054994	HQFQBZPCZUXJHZ-MYLCLEHYSA-N	267.328	2.697	0	50	CFAA	
CCCc1nc(C)cc(-c2ccc(S(C)(=O)=O)cc2)n1	67643235	CFAMHVOCDGZECZ-UHFFFAOYSA-N	290.388	2.808	0	50	CFAA	
Cc1ncsc1CCN(C)Cc1ccccc1C(=O)O	67872471	LGEAYXDCXSRJEM-UHFFFAOYSA-N	290.388	2.824	0	50	CFAA	
C[C@@H]1C[C@@H]1C(=O)NC[C@H]1C[C@@]12CCc1ccccc12	252477504	PKAMKNPZFOMAHI-CVGURMSBSA-N	255.361	2.663	0	50	CFAA	
CC(C)(C)OC(=O)C[C@H](C(=O)O)c1ccccc1	39151759	ICZBQHPMSPTRJO-NSHDSACASA-N	250.294	2.587	0	50	CFAA	
CCOC(=O)COc1cc(N)c(Cl)cc1Cl	1392243	KNUNWPYYVWQGTK-UHFFFAOYSA-N	264.108	2.518	0	50	CFAA	
COc1cc(CN2CCC[C@@H](CCN)C2)c(Cl)cc1O	67871958	BVCVZZVERLAASP-NSHDSACASA-N	298.814	2.615	0	50	CFAA	
FC(F)c1cc(-c2cccs2)nc2ncnn12	2802778	LJLCSDXHNAMPAD-UHFFFAOYSA-N	252.249	2.790	0	50	CFAA	
O=C(Nc1c(F)cccc1F)N1C[C@H]2CC[C@H]1C2	124272950	ZKMRMWUCGDKLBC-IUCAKERBSA-N	252.264	2.981	0	50	CFAA	
CCOC(=O)c1csc(-c2cccc(C(=O)OC)c2)n1	174099488	NLVIDXZNNZPDBF-UHFFFAOYSA-N	291.328	2.773	0	50	CFAA	
CCc1nc(C)c(-c2nccn2Cc2nc(C)cc(C)n2)[nH]1	71497659	FWPCXASGGXAFLP-UHFFFAOYSA-N	296.378	2.599	0	50	CFAA	
CN1CCC(C(=O)N2CCC[C@H](CC(F)(F)F)C2)CC1	335487494	MCUUZHBFHYPNET-LLVKDONJSA-N	292.345	2.519	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H]3CCCN3C[C@@H]2C)ccc1Cl	130031216	ZENGWXLZRRVGOF-GXTWGEPZSA-N	292.810	2.957	0	50	CFAA	
CN(Cc1cc(C2CC2)n[nH]1)Cc1ccc(-c2ccn[nH]2)o1	215973062	AIMKHAVQJFCSQF-UHFFFAOYSA-N	297.362	2.902	0	50	CFAA	
Cc1coc(C)c1C(=O)NC[C@@H](O)C1CCCCC1	285286794	NRARCDLWWOSKQY-CYBMUJFWSA-N	265.353	2.567	0	50	CFAA	
O=C(CCc1ccsc1)N1CCC[C@H]1c1ncc[nH]1	378407418	HRRALQWDGZFSOU-LBPRGKRZSA-N	275.377	2.768	0	50	CFAA	
CCCn1ccnc1CN(C)[C@@H](C)c1ccccn1	215654375	JTGMCKWSEYATRP-ZDUSSCGKSA-N	258.369	2.881	0	50	CFAA	
CC1(C)CC[C@H](c2nc(-c3ccc(F)cn3)no2)O1	289575716	GENQHIXBEOQRTE-SNVBAGLBSA-N	263.272	2.901	0	50	CFAA	
CCC[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1NC(C)=O	82108248	AYCSMLQBPKIENN-TZMCWYRMSA-N	287.363	2.569	0	50	CFAA	
CCCCCCOc1ccc(CNC=O)cc1OC	223247304	YATBRSAMNBRRDA-UHFFFAOYSA-N	265.353	2.900	0	50	CFAA	
CC(C)CCCCN[C@H](c1nncn1C)C(C)C	864087326	SNLMJBMDIGDXRU-ZDUSSCGKSA-N	252.406	2.928	0	50	CFAA	
COC(=O)c1ccc(-c2cc(OC)ccc2OC)cn1	95495513	PEPZCRORYLMUDM-UHFFFAOYSA-N	273.288	2.552	0	50	CFAA	
O=C(C[C@H]1CCc2ccccc21)NCCc1ccccn1	92045634	BZOOROJNPNTBAT-OAHLLOKOSA-N	280.371	2.860	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2nncc3ccccc23)cc1	426485607	LADLFWLRLQCWNB-UHFFFAOYSA-N	284.340	2.700	0	50	CFAA	
Fc1ccc2c(c1)OCCC[C@@H]2NCCn1ccnc1	181917028	OGKXMEYUDPBIIB-AWEZNQCLSA-N	275.327	2.526	0	50	CFAA	
CCc1nc(C)sc1CN1CC[C@](C)(O)[C@H](C)C1	91649850	AXWQENVCTHYKRO-YGRLFVJLSA-N	268.426	2.607	0	50	CFAA	
OCCC1(CNc2ncc(Cl)cn2)CCCCC1	267776473	BDNVQRJHHRXKJQ-UHFFFAOYSA-N	269.776	2.875	0	50	CFAA	
COCc1cc(NCc2ccc3c(c2)CCCO3)ncn1	95364619	WADRDYFJPJFXPR-UHFFFAOYSA-N	285.347	2.560	0	50	CFAA	
Cc1nn(C)c2nc(N(C)[C@@H](C)C(C)C)sc12	96165859	VVBGPJDRKCZHOH-VIFPVBQESA-N	252.387	2.819	0	50	CFAA	
CCOc1cccc(-c2nc([C@H]3CCOC3)no2)c1	96136138	YLWWUMWGAGLWHI-NSHDSACASA-N	260.293	2.639	0	50	CFAA	
Cc1cc([C@@H](C)NC(=O)N[C@@H](C)c2nc[nH]n2)c(C)s1	182341843	IIUIJFVZGQQKCW-BDAKNGLRSA-N	293.396	2.604	0	50	CFAA	
CCc1noc([C@H](C)N(C)C[C@@H](C)c2nccs2)n1	183981977	CVVQEXNSYFXLAC-ZJUUUORDSA-N	280.397	2.885	0	50	CFAA	
Cc1ccc([C@@H]2CCN(c3ncnc4n[nH]cc34)C2)cc1	543204768	NXFXUVSNFWXEGT-CYBMUJFWSA-N	279.347	2.655	0	50	CFAA	
Oc1nc(-c2ncc(C(F)(F)F)cc2F)ncc1F	261494867	NZEOPVGLSDCQAH-UHFFFAOYSA-N	277.152	2.541	0	50	CFAA	
CCCO[C@H](C)CNC(=O)N(C)Cc1ccc(OC)cc1	584901405	AVRQYBXQGIQCJB-CYBMUJFWSA-N	294.395	2.652	0	50	CFAA	
Fc1ccc(N2CC[C@H](CN=c3cc[nH]cc3F)C2)cc1	584885000	QNUPKWNDLSYXSE-GFCCVEGCSA-N	289.329	2.720	0	50	CFAA	
Cc1cc(Cl)ccc1O[C@@H](C)c1ncnn1CCCO	670440702	WQIWFHCSZAZOEZ-NSHDSACASA-N	295.770	2.762	0	50	CFAA	
CC(C)c1cc(CN2CC[C@H](O)CC(C)(C)C2)no1	670473339	NOGKDPSHZJLQML-ZDUSSCGKSA-N	266.385	2.781	0	50	CFAA	
CC1(NC(=O)Nc2ccnc(N3CCCCC3)c2)CC1	1551011071	VSRRYPRHIOICPL-UHFFFAOYSA-N	274.368	2.746	0	50	CFAA	
O=C(N[C@@H]1[C@H]2CCCC(F)(F)[C@H]21)c1cc(C(F)F)[nH]n1	1875308423	FYJXCWWSNQEKOI-LQQYEPNUSA-N	291.248	2.511	0	50	CFAA	
Cc1ccc2c(c1)O[C@@]1(c3ccccn3)C[C@H]2NC(=O)N1C	1875319782	RQNWKFBHWHEUCU-CXAGYDPISA-N	295.342	2.722	0	50	CFAA	
OCCc1ccc(-c2noc([C@H]3C[C@H]4C=C[C@@H]3C4)n2)cc1	43620131	OMFSKJOTFYMHKA-CFVMTHIKSA-N	282.343	2.951	0	50	CFAA	
O=C(N[C@H]1CCCc2cn[nH]c21)N[C@@H]1CC12CCCCC2	271317127	AJVKOEHZAVAZJL-QWHCGFSZSA-N	288.395	2.809	0	50	CFAA	
CCN(C)C1(CNC(=O)[C@H]2CC2(C)C)CCCCC1	952974472	JMEBPJKHEASLQB-CYBMUJFWSA-N	266.429	2.803	0	50	CFAA	
Cc1nc(N[C@H]2CCCC[C@@H]2O)ccc1Br	271716975	KROCMFRIJVRDOS-QWRGUYRKSA-N	285.185	2.868	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(N)CCCCC[C@H]12	1535645003	NPISOLQCJUHVDB-SMDDNHRTSA-N	254.374	2.657	0	50	CFAA	
CCN(CC)CCN(C)[C@@H]1CCc2ccccc2C1	19636253	FQAQNGDPCOZTTN-QGZVFWFLSA-N	260.425	2.818	0	50	CFAA	
Clc1ccc2ncc(I)n2c1	40448823	IHTZNIKMBKFWHV-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	in-vitro
COCc1nnc(-c2cc3ccccc3cc2O)o1	585124296	QVLKPTIKAMZQCE-UHFFFAOYSA-N	256.261	2.742	0	50	CFAA	
CC[C@@H]1CCN(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)[C@@H]1C	170084457	DWAQBCRNLWHODD-VXGBXAGGSA-N	292.379	2.679	0	50	CFAA	
C[C@H](NC[C@@H]1CCC=CO1)[C@@H]1COc2ccccc21	170089099	HRTUBQLUPPGWLW-YDHLFZDLSA-N	259.349	2.833	0	50	CFAA	
Cn1c(C(=O)NC2CCC(N)CC2)ccc1-c1ccccc1	170048185	FXFCTJWLEVCYPQ-UHFFFAOYSA-N	297.402	2.692	0	50	CFAA	
CCc1occc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O	281921343	GZUZASJYFXLFID-BPLDGKMQSA-N	291.391	2.998	0	50	CFAA	
Cc1nn(C)cc1NC(=O)c1ccccc1C(F)(F)F	172762073	FAUVHZWQSNKGFO-UHFFFAOYSA-N	283.253	3.000	0	50	CFAA	
Cc1cc(-c2nc(C3(c4ccncc4)CCC3)no2)no1	656035052	TVWIOLZAQRNTKL-UHFFFAOYSA-N	282.303	2.898	0	50	CFAA	
O=C(Cc1ccon1)Nc1nc2ccccc2n1C1CC1	677286600	GPCDTLRVBZLBHO-UHFFFAOYSA-N	282.303	2.540	0	50	CFAA	
CCSc1ncc(CN2CCC[C@@H](C(=O)CC)C2)cn1	1506397821	IMOHCCYJJGQUKI-CYBMUJFWSA-N	293.436	2.780	0	50	CFAA	
Cc1ncsc1CN(C)Cc1ccc(C(=O)O)cc1	113642604	VLWJUHXLVUXMMN-UHFFFAOYSA-N	276.361	2.782	0	50	CFAA	
C=CC(=O)N[C@H](C)c1ccc(Br)cc1F	1262556520	RMSFVVGHIKONCM-SSDOTTSWSA-N	272.117	2.951	0	50	CFAA	
Cc1nc(-c2ccc(Br)cc2)[nH]c(=O)c1C	5080515	YCMDFQJIRLKLNV-UHFFFAOYSA-N	279.137	2.816	0	50	CFAA	
CCN(CCC(=O)O)C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl	237043561	PONXKGFQWACWEW-VXGBXAGGSA-N	295.766	2.767	0	50	CFAA	
COc1ccc2cccc(CC(=O)N3CCOC[C@H]3C)c2c1	129864826	GRBOUWFREYFNBK-CYBMUJFWSA-N	299.370	2.638	0	50	CFAA	
CC(C)(C)c1ccc(NC(=O)c2cncc(C(=O)O)c2)cn1	908218141	AMNRYZDSEUDXIP-UHFFFAOYSA-N	299.330	2.725	0	50	CFAA	
CC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1	30067	VCRMHSHNLCQCMB-UHFFFAOYSA-N	260.337	2.708	0	50	CFAA	
O=C1CN(C(=O)c2cccc(Cl)c2)c2ccccc2N1	2643046	QOBOZXXFWHUTNM-UHFFFAOYSA-N	286.718	2.939	0	50	CFAA	
CSCc1ccc(C(=O)N2CC[C@@H](N)C[C@H]2C)cc1	237385486	HLKPYTOSDACDGT-BXUZGUMPSA-N	278.421	2.501	0	50	CFAA	
CN(CC1=CCCOC1)Cc1nc(-c2cccs2)no1	289633050	XBFWANFOWTVWPE-UHFFFAOYSA-N	291.376	2.577	0	50	CFAA	
Cc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccccc32)c(C)c1	127915	ZXZNIRNTMDRYTI-SFHVURJKSA-N	295.338	2.716	0	50	CFAA	
O=C(NCC1CC(C2CCC2)C1)N[C@H]1CC[C@H](CO)CC1	2325791751	HJQKLGFEYHIZQZ-OYIFRDRSSA-N	294.439	2.663	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)C1CC=CC1)c1c(F)cccc1F	2325812829	LEEHVVZCUBJIHP-GFCCVEGCSA-N	295.285	2.563	0	50	CFAA	
CC(C)[C@H](O)C(C)(C)CNC(=O)N[C@@H]1C[C@H]2C=C[C@H]1CC2	1471425037	JPAKDFBEEDAABW-XQLPTFJDSA-N	294.439	2.683	0	50	CFAA	
O=C(CCNCc1ccc2c(c1)OCO2)Nc1ccccc1	243583479	OPUGJDTVRODZPD-UHFFFAOYSA-N	298.342	2.534	0	50	CFAA	
COC(=O)CCSc1nccn1Cc1ccccc1	197149	PHLALYOWMKSMLB-UHFFFAOYSA-N	276.361	2.587	0	50	CFAA	
COC[C@@H](C)NCc1ccc(Br)cc1	228089	ANRZOKKUGCVPCU-SECBINFHSA-N	258.159	2.574	0	50	CFAA	
Cc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(C)cc32)cc1	316890	MZFGKOQKVVVVPF-GOSISDBHSA-N	295.338	2.716	0	50	CFAA	
O=C(CCCCC(=O)N1CCCCC1)N1CCCCC1	1603481	VPCILASWBQVVJY-UHFFFAOYSA-N	280.412	2.572	0	50	CFAA	
NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1	2198267	BUBPQHVGIPXLIS-UHFFFAOYSA-N	265.272	2.503	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)NCc2cccs2)c1C	2322457	CKLHHXQHTDEZNS-UHFFFAOYSA-N	288.372	2.620	0	50	CFAA	
Cc1ccc(F)c(CN2CCC[C@@]23CCCN(C)C3=O)c1	2356137919	ANKBQBVLTRZCBD-QGZVFWFLSA-N	290.382	2.721	0	50	CFAA	
O=S1(=O)C=C(Oc2ccc(F)cc2)c2ccccc21	2828575	XDGKAGGFQSNNKC-UHFFFAOYSA-N	276.288	2.990	0	50	CFAA	
Cc1ccccc1-c1noc([C@H](C)NC(=O)C(C)C)n1	4998367	MRWJUDPZZNPQKL-NSHDSACASA-N	273.336	2.878	0	50	CFAA	
Cc1cccc(OCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1	106237720	UQTAKYBZFMYRRX-YDHLFZDLSA-N	259.349	2.679	0	50	CFAA	
Cc1cccc(C(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]23)c1	247639425	VMYIJGVCHCAVFK-RRFJBIMHSA-N	259.349	2.682	0	50	CFAA	
S=C(NCCCn1ccnc1)Nc1cccc(Cl)c1	100430698	VTKRUWUWZFXTBQ-UHFFFAOYSA-N	294.811	2.913	0	50	CFAA	
CSc1nc(NC(=O)c2ccccc2)ns1	4290482	VERDFHOICHJZIA-UHFFFAOYSA-N	251.336	2.512	0	50	CFAA	
CCCCNC(=O)N1CCN(Cc2ccc(C)cc2)CC1	20582926	QYZMZDUHWUDONB-UHFFFAOYSA-N	289.423	2.622	0	50	CFAA	
Oc1cc(CC[C@@H]2CCCCN2)cc(-c2ncccn2)c1	67712879	IQCPDMRMGGHUER-HNNXBMFYSA-N	283.375	2.924	0	50	CFAA	
C[C@H]1C[C@H](c2ccccc2)CN1C(=O)C1(CN)CCCC1	253433231	UHBUDBQBUUVIQR-HOCLYGCPSA-N	286.419	2.910	0	50	CFAA	
Cc1c(CNC(=O)c2c(Cl)cccc2Cl)cnn1C	1000935	CMWYHKRMGKEWSW-UHFFFAOYSA-N	298.173	2.965	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)NC(=O)CCC(F)(F)F	216242240	USBLTOAGKYVRJA-LURJTMIESA-N	263.263	2.546	0	50	CFAA	
CC[C@H](NC1CCC2(CC1)OCCO2)c1ccncc1	156002762	MNFHWPBHGGISMR-HNNXBMFYSA-N	276.380	2.808	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCC[C@H]2C(=O)N(C)C[C@H]21	284772370	ZNCWBXMOMCLRMM-OMCKNOPTSA-N	284.403	2.643	0	50	CFAA	
Cc1nc[nH]c1-c1nccn1-c1ccc2c(c1)C[C@@H](C)O2	72440244	AYVJWMAUMWAMNU-SNVBAGLBSA-N	280.331	2.894	0	50	CFAA	
CCOC(=O)c1ccc(-c2ccnc(Cl)n2)cc1	38580047	PTSZMMLYAGLVQJ-UHFFFAOYSA-N	262.696	2.974	0	50	CFAA	
O=C(O)C[C@H]1CCCN1C(=O)c1cccc(-n2cccc2)c1	261938934	KYOXDVMOZXWUBS-OAHLLOKOSA-N	298.342	2.557	0	50	CFAA	
CC(C)Nc1ccc(-c2ccnc3c2ccn3C)nn1	77356172	CWXVFMOKHSBCIN-UHFFFAOYSA-N	267.336	2.851	0	50	CFAA	
CCC1(NC(=O)c2cc(-c3ccncc3)on2)CCC1	174921755	FITRCEVLWLYRLX-UHFFFAOYSA-N	271.320	2.799	0	50	CFAA	
CC(C)=CCN1CCCN(Cc2ccncc2)CC1	72120950	NJLQAJGSBUVNLU-UHFFFAOYSA-N	259.397	2.556	0	50	CFAA	
CCCc1noc(CCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1	242263355	XYIYBHYXCKPSMQ-JHJVBQTASA-N	293.411	2.896	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)c1ccc(C(=O)O)cc1	263470853	XUTDQDUCXLLPQS-UHFFFAOYSA-N	286.287	2.811	0	50	CFAA	
CC1(C)[C@H]2CN(C(=O)c3cnc(-c4cccnc4)s3)C[C@@H]21	136845157	JGHDUKYQYSNGRX-RYUDHWBXSA-N	299.399	2.933	0	50	CFAA	
CCCc1nnc(-c2ccc(S(C)(=O)=O)cc2)s1	426420540	HGWRVPVHYVTFFC-UHFFFAOYSA-N	282.390	2.561	0	50	CFAA	
CNc1ccccc1C(=O)N1CCOC2(CCCCC2)C1	293721888	MQAUJBIUOBZAOL-UHFFFAOYSA-N	288.391	2.904	0	50	CFAA	
Cc1c(Cn2cc([C@@H]3CCCNC3)nn2)oc2ccccc12	95379670	SABONCZAZOWXQW-CYBMUJFWSA-N	296.374	2.848	0	50	CFAA	
c1ccc2c(-c3nc([C@@H]4CCOC4)no3)ccnc2c1	96150914	NPXOVCRMEBMVCB-SNVBAGLBSA-N	267.288	2.789	0	50	CFAA	
CO[C@H]1C[C@@H](O)C12CCN(Cc1ccccc1Cl)CC2	91985406	RDJZEUDNXWYGPX-CABCVRRESA-N	295.810	2.702	0	50	CFAA	
O=C(O)c1cccc(CN2CCCC3(CCOCC3)C2)c1	97655527	XTIJDJQCGCNSCV-UHFFFAOYSA-N	289.375	2.777	0	50	CFAA	
CCCOc1ccccc1-c1nc(-c2cccnn2)no1	91680845	NDORREQSJVQLEH-UHFFFAOYSA-N	282.303	2.982	0	50	CFAA	
Fc1ccc(-n2cc(CN[C@H]3CCCSC3)cn2)cc1	344714675	FFSMCCZHWXDFOW-AWEZNQCLSA-N	291.395	2.997	0	50	CFAA	
CCC[C@H](NC(=O)c1cc(Cl)cn1C)c1nccn1C	534660468	IQHMNLQHDSZSOS-NSHDSACASA-N	294.786	2.683	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NC(=O)c1cn(C)cn1)CC(C)(C)O2	299761492	SMEHAZGHKJAEKZ-ZDUSSCGKSA-N	299.374	2.761	0	50	CFAA	
CCOCC(=O)Nc1ccc(N2CCCC2)c2ncccc12	823316709	YMELDVLVYMZOIX-UHFFFAOYSA-N	299.374	2.810	0	50	CFAA	
Clc1cnc(NCCCC[C@@H]2CCCO2)nc1	825608354	OUZCCTHBZKTLFP-LLVKDONJSA-N	255.749	2.891	0	50	CFAA	
c1ccc2nc(NCCc3nc(C4CC4)no3)cnc2c1	820385563	QFWBYRAVKAYRQS-UHFFFAOYSA-N	281.319	2.545	0	50	CFAA	
CC[C@H](NC(=O)c1cccc2cc[nH]c12)c1cnn(C)c1	584887435	VLHXNACLQCXTND-AWEZNQCLSA-N	282.347	2.783	0	50	CFAA	
c1cc(-c2noc([C@H]3C[C@@H]4CCCCN4C3)n2)co1	1875338222	PZNIWDBDIJKMMW-RYUDHWBXSA-N	259.309	2.671	0	50	CFAA	
COC(=O)c1ccc(-c2ccc(C)nc2C)c(O)c1	1875339493	MCURYOVSWBXHEO-UHFFFAOYSA-N	257.289	2.858	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21)C1(OCc2ccccc2)CC1	1875392213	MLZNNTBKBSCUFH-OVYGPGRDSA-N	297.398	2.897	0	50	CFAA	
C[C@@H](CNc1nccs1)c1ccc(S(C)(=O)=O)cc1	895012372	MRPBPDYQJWEXAO-JTQLQIEISA-N	296.417	2.762	0	50	CFAA	
C[C@@H]1CCC[C@H](C(=O)N[C@H](CO)c2ccccc2)C1	245534394	DWUARSARLDDNRW-VHDGCEQUSA-N	261.365	2.663	0	50	CFAA	
Ic1cnn(C2CCCC2)c1	44790331	SWVDDTMQCDASQR-UHFFFAOYSA-N	262.094	2.603	0	50	CFAA	in-vitro
CSc1nc(Cl)c(C)c(NC[C@H]2CCOC2)n1	1775990342	WXCHAKVCVQPQTO-MRVPVSSYSA-N	273.789	2.609	0	50	CFAA	
Cc1nc2ccccc2nc1CN1CCC=C(F)C1	272401681	DUIMKSLZHDJSKP-UHFFFAOYSA-N	257.312	2.997	0	50	CFAA	
CCc1nc([C@@H](C)NCc2nnc(C)n2C2CC2)cs1	170077539	FQKBXUKNSBUNSZ-SECBINFHSA-N	291.424	2.791	0	50	CFAA	
COc1cccc(C(=O)NC[C@@H]2CCCC2(F)F)c1	408519804	BGGIZMOJCJBZGC-NSHDSACASA-N	269.291	2.860	0	50	CFAA	
CC(=O)CCCC(=O)O[C@H](C)COc1ccccc1	170609457	IAGSQUYKVOZABN-CYBMUJFWSA-N	264.321	2.756	0	50	CFAA	
C[C@H]1CN(c2ccncc2Cl)CC2(CCOCC2)O1	279417696	JXLMTKYDOGLMSB-NSHDSACASA-N	282.771	2.509	0	50	CFAA	
CCc1onc(C)c1NC(=O)N1CCC[C@](CC)(CO)C1	189241154	UOOFNLCZWZTNNF-HNNXBMFYSA-N	295.383	2.562	0	50	CFAA	
Nc1ccnc(-c2cc(OC(F)(F)F)ccc2O)c1	1244456160	LRRDFDDWWNZUON-UHFFFAOYSA-N	270.210	2.935	0	50	CFAA	
Cc1ncsc1CNC(=O)N1CC(C)(C)OC(C)(C)C1	195574784	ATDLVYQVRJFRDA-UHFFFAOYSA-N	297.424	2.551	0	50	CFAA	
Cc1cncc(CN2CC[C@@](C(=O)O)(c3ccccc3)C2)c1	572049502	PVMREDXDBZTHBM-SFHVURJKSA-N	296.370	2.618	0	50	CFAA	
COc1cccc(COC(=O)c2cc3c(nc2O)CCC3)c1	585145693	CJHJVYQSAWBZRU-UHFFFAOYSA-N	299.326	2.642	0	50	CFAA	
CC(C)Cn1cncc1CN(C)Cc1cscn1	1506426945	QPXAISKHLYKTBV-UHFFFAOYSA-N	264.398	2.628	0	50	CFAA	
CC(C)C(=O)Nc1nc(-c2ccc(O)cc2O)cs1	205178261	WIDNAJNXDPHROL-UHFFFAOYSA-N	278.333	2.816	0	50	CFAA	
Cc1csc2nc(C=Cc3csnn3)nc(O)c12	1857530101	SSIVNDYKIIWFNE-UHFFFAOYSA-N	276.346	2.727	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2cc(F)ccc2C)cc1	5814990	MPKWEYPSFKXXBJ-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
COc1cc2c(cc1OC)/C(=C/c1ccc(O)cc1)C(=O)N2	5958728	JGSMCYNBVCGIHC-QPEQYQDCSA-N	297.310	2.902	0	50	CFAA	in-vitro
O=C(N[C@@H]1Cc2ccccc21)c1cnc2c(c1)C(=O)CCC2	1857527802	RLOANRBUXVLVET-MRXNPFEDSA-N	292.338	2.628	0	50	CFAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cnsc2)c1	1857690090	VZRAKBZSOSYVET-LLVKDONJSA-N	275.377	2.550	0	50	CFAA	
c1ccc2nc(N3CCC(Cn4cccn4)CC3)cnc2c1	105794602	ADONBQKMSPVEDA-UHFFFAOYSA-N	293.374	2.743	0	50	CFAA	
CSCc1cccc(CNC(=O)[C@H]2CCO[C@H]2C)c1	225468905	IBOGRWIWZSIHQV-FZMZJTMJSA-N	279.405	2.591	0	50	CFAA	
O=C(Nc1cnns1)c1ccc(F)cc1Cl	225495486	WANGXVVYDWYBSF-UHFFFAOYSA-N	257.677	2.583	0	50	CFAA	
COc1c(C)cnc(CN(C)CCc2ccncc2)c1C	121616348	CFYIXZJVSAMAHX-UHFFFAOYSA-N	285.391	2.777	0	50	CFAA	
Cc1cnn([C@H]2CCCN(Cc3cccc4c3OCO4)C2)c1	123005872	VEYXNNQVXQWRDY-HNNXBMFYSA-N	299.374	2.757	0	50	CFAA	
Cc1ccoc1C(=O)NC1CC(C)(C)NC(C)(C)C1	12274743	CCPAPKICGRHRGJ-UHFFFAOYSA-N	264.369	2.627	0	50	CFAA	
CN(C)c1ccc(CN2C[C@H]3CCC[C@@H](C3)C2)cn1	685439327	ODKXISRDDSTJIB-KBPBESRZSA-N	259.397	2.770	0	50	CFAA	
Fc1cc(F)cc(CN=c2[nH]c(Cl)nc3[nH]ccc23)c1	1875336816	IBJRQLFLLOGUOU-UHFFFAOYSA-N	294.692	2.924	0	50	CFAA	
Cc1ccc2ncnc(N[C@@H]3CCC[C@@H]3C(=O)O)c2c1	900978655	NHARZMVLYNWWMI-GXFFZTMASA-N	271.320	2.603	0	50	CFAA	
CNC(=O)c1ccc(OCc2nc(C(C)C)ns2)cc1	904219627	SIMIRYJSYQJQNJ-UHFFFAOYSA-N	291.376	2.600	0	50	CFAA	
CC(C)(C)C(=O)Nc1cccc(N2CCCC2=O)c1	5440534	WKPFVQMXUGXHGQ-UHFFFAOYSA-N	260.337	2.798	0	50	CFAA	
Cc1ccc(CN(C)Cc2nccn2C)c(F)c1F	97568913	KIOKRMLRIDNQAC-UHFFFAOYSA-N	265.307	2.639	0	50	CFAA	
O=C1NCCCC[C@@H]1NCc1cscc1C(F)(F)F	356182175	FJAQWGYHSDFTBB-JTQLQIEISA-N	292.326	2.525	0	50	CFAA	
c1csc(-c2nn3c(-c4ccncc4)nnc3s2)c1	383051	SCKHFUZLOCFYTL-UHFFFAOYSA-N	285.357	2.976	0	50	CFAA	
C/C(=C(/F)c1nc([C@@H](C)n2ccnc2)no1)C1CC1	2325772414	PVXZLUYVBKRQBL-LZUGORFDSA-N	262.288	2.986	0	50	CFAA	
CC1=C(C)CN(C(=O)[C@H](C)c2cncc(F)c2)CC1	2325797401	PFEGCFPKWZGDMI-GFCCVEGCSA-N	262.328	2.893	0	50	CFAA	
Cc1occc1C(=O)Nc1ccc(Br)cn1	33559	JUVMSRRPINUUNV-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3	83523	FPBPSCOEWNGWAT-UHFFFAOYSA-N	286.327	2.948	0	50	CFAA	in-vivo
COc1ccc(NC(=O)c2ccc3nccnc3c2)cc1	275102	KAPZJLKGQFEOOF-UHFFFAOYSA-N	279.299	2.891	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1Cl)N1CCOCC1	396191	FBERYZTYQAOOQK-UHFFFAOYSA-N	275.135	2.858	0	50	CFAA	
O=C(OCCc1ccccc1)[C@H](O)c1ccccc1	397603	ZDVMMJQLTIKAFC-OAHLLOKOSA-N	256.301	2.506	0	50	CFAA	
CCOC(=O)[C@@H]1C(=O)Oc2ccccc2[C@@H]1c1ccccc1	450987	NIJKYIRIYQAZSZ-JKSUJKDBSA-N	296.322	2.917	0	50	CFAA	
Fc1ccc(CCNCc2ccc3c(c2)OCO3)cc1	1846734	GIHYLDHKZINEEO-UHFFFAOYSA-N	273.307	2.887	0	50	CFAA	
CCN(CC)CCOC(=O)COc1ccc(Cl)cc1	2038014	PUGZUYUBEFEQKB-UHFFFAOYSA-N	285.771	2.604	0	50	CFAA	
Cc1nc(N[C@H](CC(C)C)c2ncnn2C)nc(C)c1C	2356134424	MFTISBFRMNIUBP-CYBMUJFWSA-N	288.399	2.730	0	50	CFAA	
O=C(Nc1ccnc(O)c1)c1ccc(CN2CCCC2)cc1	2356152228	UMGJCGYJXPPECU-UHFFFAOYSA-N	297.358	2.635	0	50	CFAA	
CCN(CC)CCNC(=O)c1cccc(Br)c1	2836397	HPBRRHDZLZINMR-UHFFFAOYSA-N	299.212	2.521	0	50	CFAA	
COc1cccc(OCCCCNC[C@H]2CCCO2)c1	2948224	LQPJZWGEGLEZNX-MRXNPFEDSA-N	279.380	2.623	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1	3562611	ACYYFXJEPHWSOQ-UHFFFAOYSA-N	268.316	2.607	0	50	CFAA	
O=C(NCc1ccccc1)[C@@H]1CC(c2ccccc2F)=NO1	6738466	BBLBTDRFAASEPE-INIZCTEOSA-N	298.317	2.635	0	50	CFAA	
CCn1c(-c2ccc(Br)o2)n[nH]c1=S	6791916	VWXLWAPMMCTJOH-UHFFFAOYSA-N	274.143	2.983	0	50	CFAA	
CCOc1ccc(S(=O)(=O)NC(C)(C)CC)cc1	7376718	MSYOHPNPPYTTRK-UHFFFAOYSA-N	271.382	2.552	0	50	CFAA	
CCc1ccc2nc(NCCNC(C)=O)cc(C)c2c1	55211466	MCSDBFKOLUTMBL-UHFFFAOYSA-N	271.364	2.654	0	50	CFAA	
O=C(Nc1cnc2n1CCCC2)c1ccc(F)c(F)c1F	67490045	KZLYQKPIVYOXCV-UHFFFAOYSA-N	295.264	2.889	0	50	CFAA	
CC[C@]1(C(N)=O)CCCN(c2ccc(Cl)c(C)n2)C1	1506399123	KCDMNTFOKVRDSY-AWEZNQCLSA-N	281.787	2.525	0	50	CFAA	
Cc1cc(CN(C)C(=O)NCCSC(C)(C)C)no1	67087091	BGTVXLLPNFINFM-UHFFFAOYSA-N	285.413	2.656	0	50	CFAA	
CC(C)Sc1nc2c(N)ncn(Cc3ccccc3)c-2n1	2858288	GGAMFXDTHRZHNP-UHFFFAOYSA-N	299.403	2.909	0	50	CFAA	
CCN1CC2(CCN(Cc3cccc(C)c3)CC2)OC1=O	72432293	JUYHCXTZBRYYIB-UHFFFAOYSA-N	288.391	2.802	0	50	CFAA	
CC(C)n1ccnc1-c1nccn1CCCc1cnn(C)c1	77299824	ZRNWPIGTKYGHGN-UHFFFAOYSA-N	298.394	2.694	0	50	CFAA	
Cc1ccc(C(C)(C)C(=O)N2CC[C@@](C)(C(=O)O)C2)cc1	237632032	WDIPYIDUCDMBKB-QGZVFWFLSA-N	289.375	2.596	0	50	CFAA	
O=C(Nc1cccnc1)c1ccc(Cn2ccnc2)cc1	38849762	HOFCRYBISPMQAH-UHFFFAOYSA-N	278.315	2.579	0	50	CFAA	
Cc1cc(C(=O)N2c3ccccc3CC[C@H]2CN(C)C)on1	336376016	HSWXSYLNZHEAJA-AWEZNQCLSA-N	299.374	2.506	0	50	CFAA	
O=C(Nc1ccccn1)N1CC[C@H](Cc2ccncc2)C1	378623932	NWURYLWLQSZTKA-CQSZACIVSA-N	282.347	2.573	0	50	CFAA	
CCCN(CC)C[C@@H](C)NC(=O)c1cccc(N(C)C)c1	241447007	NQKPCWRUWSSSQI-CQSZACIVSA-N	291.439	2.603	0	50	CFAA	
COCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl	221777609	RBRFOAAPPNBTGE-UHFFFAOYSA-N	298.575	2.622	0	50	CFAA	
COc1ccc(-c2ccnc(C3CCNCC3)n2)cc1	222179886	FHOYECABJATWIF-UHFFFAOYSA-N	269.348	2.619	0	50	CFAA	
Cn1ccnc1CN(Cc1ccc(-c2ccn[nH]2)o1)C1CC1	97636471	PRFBUNDTOOYCFZ-UHFFFAOYSA-N	297.362	2.568	0	50	CFAA	
CSCCC(=O)N1CCC[C@@H](c2nccn2C(C)C)C1	95359303	AAFQWWCQIHCOGQ-CYBMUJFWSA-N	295.452	2.923	0	50	CFAA	
Cc1ccc(CCCN2CCN(C(C)C)CC2)cc1	181523935	SABPRDGMSRXBSF-UHFFFAOYSA-N	260.425	2.954	0	50	CFAA	
CCN(CCc1nc2c(C)cccc2[nH]1)Cc1nnc(C)o1	243956919	CEJAWMHYEVPKGR-UHFFFAOYSA-N	299.378	2.627	0	50	CFAA	
O=C(CCC(F)(F)F)NCCCCc1ccccn1	244899794	ZQGQXEUOEZBHGU-UHFFFAOYSA-N	274.286	2.863	0	50	CFAA	
c1ccc2c(c1)CCS[C@H]2c1nnc([C@H]2CCOC2)o1	299745989	UNNBWCQLZOFFCA-WCQYABFASA-N	288.372	2.952	0	50	CFAA	
Cc1ccc(S(=O)(=O)Oc2cc(N)ccc2C)cc1	252498602	RFXWYEQLTGUECS-UHFFFAOYSA-N	277.345	2.653	0	50	CFAA	
CC[C@@H]1CCCC[C@@H]1OCC(=O)Nc1ncccc1O	185135354	NXMKOBHTIYYNRV-YPMHNXCESA-N	278.352	2.711	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl	571905	UVGIPXCNGWEMSZ-UHFFFAOYSA-N	289.784	2.523	0	50	CFAA	
CC1(C(=O)NCC2CCN(C[C@H]3CC=CCC3)CC2)CC1	827654734	REBDBINYXWFCJU-INIZCTEOSA-N	290.451	2.971	0	50	CFAA	
Cc1noc(C)c1CC(=O)Nc1ccc2c(c1)C[C@H](C)O2	822465312	FLHBKWMOBGCCOC-VIFPVBQESA-N	286.331	2.796	0	50	CFAA	
Cc1ccc2c(CCN[C@@H](C)CO)c(C)[nH]c2c1C	670442144	HDNJIBVNDADONW-NSHDSACASA-N	260.381	2.606	0	50	CFAA	
C[C@H](O)C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(O)c1	1448904743	ZIVBXTVEELJFDB-JQWIXIFHSA-N	297.782	2.811	0	50	CFAA	
Cc1cc(O)c(COC(=O)c2ccc(C3CCC3)nc2)nn1	1875277752	CKXXPMWOMNIWIW-UHFFFAOYSA-N	299.330	2.510	0	50	CFAA	
N=c1[nH]cncc1-c1noc([C@@H](F)CC2CCCC2)n1	1875284437	ZLVOOECELNLYQZ-JTQLQIEISA-N	277.303	2.530	0	50	CFAA	
CO[C@H](C)C(=O)Nc1cc(C(C)C)c(C(=O)O)s1	1875291887	OTTSVEQRLKQJSS-SSDOTTSWSA-N	271.338	2.543	0	50	CFAA	
CO[C@@H](C)C(=O)Nc1cc(C(C)C)c(C(=O)O)s1	1875291888	OTTSVEQRLKQJSS-ZETCQYMHSA-N	271.338	2.543	0	50	CFAA	
CCC1(CC)CCN(C(=O)CN2CCCCCC2)C1	952980168	WIVUPAWBAKPBBF-UHFFFAOYSA-N	266.429	2.901	0	50	CFAA	
CCn1nc(C)c(C(=O)NC[C@@H]2CCCC(C)(C)O2)c1C	890132791	QRMIMMKJDCLPHJ-ZDUSSCGKSA-N	293.411	2.597	0	50	CFAA	
O=C(Nc1ccsn1)[C@@H](C[C@@H]1CCCO1)C(F)(F)F	1417575759	ZWKYSRQFLRUUPR-JGVFFNPUSA-N	294.298	2.829	0	50	CFAA	
c1ccc(CN2CCN(C3CCCCCC3)CC2)nc1	19401817	BBJJQVJEHBVIEN-UHFFFAOYSA-N	273.424	2.922	0	50	CFAA	
Cc1cnccc1NC(=O)Nc1ccn(CC(F)(F)F)n1	170612217	FEJCWYHEDLQJBS-UHFFFAOYSA-N	299.256	2.793	0	50	CFAA	
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1NC(=O)c1cc[nH]c1	585128904	QPDODYLQAQGEIO-PBHICJAKSA-N	297.402	2.655	0	50	CFAA	
Cc1n[nH]c2ncc(NCc3cnn(CC(C)C)c3)cc12	189342053	GKARQZIIMQMWMW-UHFFFAOYSA-N	284.367	2.731	0	50	CFAA	
Cc1cc(C(F)(F)F)ccc1CN1CCC[C@H](O)C1	191038743	FRPCVKWENVGWMB-ZDUSSCGKSA-N	273.298	2.971	0	50	CFAA	
O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccon1	195381909	DVXZFJVSLZUFAQ-UHFFFAOYSA-N	279.299	2.913	0	50	CFAA	
CC(C)c1[nH]nc2nccc(I)c12	203694072	PGYDGKIIGONQGF-UHFFFAOYSA-N	287.104	2.686	0	50	CFAA	
CCCc1cnc(C)nc1NC[C@H](C)N1CCCC1	1704354641	JYGNRJPVBPNWOV-LBPRGKRZSA-N	262.401	2.634	0	50	CFAA	
O=C(O)c1nnn(-c2ccccc2)c1-c1cccs1	11730446	VFBHENHURIDTGQ-UHFFFAOYSA-N	271.301	2.694	0	50	CFAA	
O=C1c2cccc3c2[C@H](CCC3)CN1[C@H]1CN2CCC1CC2	11681777	CPZBLNMUGSZIPR-WBVHZDCISA-N	296.414	2.657	0	50	CFAA	in-vitro
COC[C@H](C)NC(=O)c1ccc2oc(C(C)C)nc2c1	11949548	LBHWDSFHSWNCLD-JTQLQIEISA-N	276.336	2.716	0	50	CFAA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccn1	12380693	JSJGHJGFEDBQAM-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](CCCC(=O)O)C1	12648667	VOVUQUJJLJBFHB-LLVKDONJSA-N	271.357	2.888	0	50	CFAA	
CN(C)C(=O)Cc1ccc(NC(=O)c2cccs2)cc1	13715401	KTSFMZPLEUQKQJ-UHFFFAOYSA-N	288.372	2.631	0	50	CFAA	
CCC[C@H](Nc1ccc(Br)cn1)n1cncn1	19299964	DXZJBZFDKHFDHW-LLVKDONJSA-N	296.172	2.846	0	50	CFAA	
O=C(c1cccc2c1NCCC2)N1C[C@@H]2CCC[C@@H]21	1857702869	RVMHKAIOJGEPIH-JSGCOSHPSA-N	256.349	2.669	0	50	CFAA	
Cc1ccccc1CN1C(=O)[C@]2(CCNC2)c2ccccc21	1875248984	CIXCOOFRFMWORT-IBGZPJMESA-N	292.382	2.773	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2[C@H](C)O[C@@H](C)[C@@H]2C)ccc1C(=O)O	226714306	VXQYBUUEPWJCCT-RMIALFOJSA-N	291.347	2.691	0	50	CFAA	
CCc1ccc([C@H]2COCCN2CCc2ccncc2)o1	126198125	OYSDGQKAYIJMBF-MRXNPFEDSA-N	286.375	2.853	0	50	CFAA	
CCC(CC)n1nc(C(=O)N(C)Cc2ncc[nH]2)cc1C	345556209	BAWJWXRFALKHIY-UHFFFAOYSA-N	289.383	2.548	0	50	CFAA	
COc1ccccc1-n1nc(C)nc1CN1C[C@H]2CC[C@H]1C2	247940856	GJOOBFYKAMBKSQ-KBPBESRZSA-N	298.390	2.569	0	50	CFAA	
O=C(Nc1ncccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1	253425922	ASTVCIQVIJLBNB-NEPJUHHUSA-N	273.723	2.872	0	50	CFAA	
COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)c2ccccc21	26896700	PJQIZHLWDPQRLK-NSHDSACASA-N	277.320	2.698	0	50	CFAA	in-vitro
COc1cc(NC(=O)c2ccsc2C(F)F)nn1C	935452455	GRWNLYJGQYUJQT-UHFFFAOYSA-N	287.291	2.680	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)o2)c2ccccc21	131932016	VUTJXIWKJQVFJK-SECBINFHSA-N	291.690	2.762	0	50	CFAA	
COc1cc(OC)cc(S[C@H](C(=O)O)C(C)C)c1	337174	VQDRPTLYFCQFOT-LBPRGKRZSA-N	270.350	2.905	0	50	CFAA	
Cc1cc(Oc2ccccc2F)nc(N2CCOCC2)n1	73530	UTDJKLXWMDUDSI-UHFFFAOYSA-N	289.310	2.553	0	50	CFAA	
COc1ccc(-c2nc(-c3cccnc3)no2)cc1F	319150	GJJXYISULRMTJL-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)c2cnccn2)cc1C	475102	JHTSLYLSXIPIKR-LBPRGKRZSA-N	255.321	2.584	0	50	CFAA	
CC(C)Oc1ccccc1OCCCCn1cncn1	2845265	PLBCJNRGPQIHCA-UHFFFAOYSA-N	275.352	2.925	0	50	CFAA	
Cc1cc(OCCCCNCCO)ccc1C(C)C	3001818	VIJKFRBSEJWZMB-UHFFFAOYSA-N	265.397	2.859	0	50	CFAA	
Cc1cccc(C)c1CN1CCC[C@]12CCCNC2=O	2356146000	MSVGPDMDSBZCOI-KRWDZBQOSA-N	272.392	2.548	0	50	CFAA	
Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	3240093	ZVOMLEQGMOLOEM-UHFFFAOYSA-N	282.752	2.723	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccccc2CC)CC1	6730381	SXCFQYUNAVMYTF-UHFFFAOYSA-N	275.396	2.809	0	50	CFAA	
Cc1noc2nc(-c3ccccc3)cc(C(=O)O)c12	8183826	NNKBJIAZFVEYII-UHFFFAOYSA-N	254.245	2.896	0	50	CFAA	
CC[C@H](Oc1ccccc1F)C(=O)N1CCCC1	8499236	CHCOGFFJIYVIBS-LBPRGKRZSA-N	251.301	2.606	0	50	CFAA	
CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1	8578827	VILBLPAJXDFBIR-UHFFFAOYSA-N	283.828	2.674	0	50	CFAA	
O=C1CC(=O)N(c2ccccc2)C(=O)N1c1ccccc1	100218300	FBQJKKPQBMSWEP-UHFFFAOYSA-N	280.283	2.577	0	50	CFAA	
CCNC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1	9257049	NDIGVSXGCDHFBA-UHFFFAOYSA-N	282.343	2.997	0	50	CFAA	
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12	248289867	KDBSMWPTBXYFIC-UHFFFAOYSA-N	294.310	2.562	0	50	CFAA	
O=c1[nH]nc(CCc2ccccc2O)n1C1CCCCC1	67821982	IZPUPGNDHNRLHK-UHFFFAOYSA-N	287.363	2.567	0	50	CFAA	
Cc1cc(C)n(CCc2nc3c(C)cccc3[nH]2)n1	67491160	KXEFUZJGKGIRQE-UHFFFAOYSA-N	254.337	2.927	0	50	CFAA	
CCCc1nc(C)cc(NCC23CCCN2CCC3)n1	65535904	OJQVSSPSERIDCF-UHFFFAOYSA-N	274.412	2.778	0	50	CFAA	
CCCc1cnc(C)nc1N1CC(N2CCCC[C@@H]2C)C1	65530898	RHEQCUJJHUTHIO-ZDUSSCGKSA-N	288.439	2.801	0	50	CFAA	
COC[C@@H](C)C(=O)N1CCC[C@H]1Cc1ccc(F)cc1	349289158	ZJNOWYKPCYMEDA-DOMZBBRYSA-N	279.355	2.642	0	50	CFAA	
NC(=O)c1ccc(-c2[nH]cnc2-c2ccccc2)cc1	65451188	UXSFYTQBAOJMKW-UHFFFAOYSA-N	263.300	2.843	0	50	CFAA	
O=C(O)COc1ccc(Br)cc1-c1ccno1	25758299	AEZJDRISVAYEBX-UHFFFAOYSA-N	298.092	2.568	0	50	CFAA	
Cc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1	68071231	YLJLJKAISVTLBT-UHFFFAOYSA-N	282.343	2.814	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)nc2ccccc12	449002210	JRULZXKAOSZQIH-GXTWGEPZSA-N	298.342	2.526	0	50	CFAA	
CC(C)(Cc1ccc(CC(C)(C)C(=O)O)cc1)C(=O)O	71771350	UAIVAWYBXGFTLQ-UHFFFAOYSA-N	278.348	2.993	0	50	CFAA	
N[C@@H]1CCN(Cc2ccc(OC3CCCC3)cc2)C1	215345085	YXWNOLZXEWSTJO-CQSZACIVSA-N	260.381	2.541	0	50	CFAA	
CC(C)CC(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1	30823012	BYDQMFICRNHBRI-GFCCVEGCSA-N	284.400	2.548	0	50	CFAA	
Cc1nc(CC(=O)N[C@H](C)C2=CCCCC2)cs1	72418428	BITVTGGROQNPFA-SNVBAGLBSA-N	264.394	2.999	0	50	CFAA	
CCc1cc(NCc2cnn(CC)c2)n2nc(C)c(C)c2n1	72412184	SRVKEGAMOSHJBS-UHFFFAOYSA-N	298.394	2.737	0	50	CFAA	
COc1cc(-c2cccc3c2CCNC3)ccc1O	71747067	BIFUNNLBXOVMEF-UHFFFAOYSA-N	255.317	2.714	0	50	CFAA	
CCn1cc(CN2CCCN(c3ccccc3C)CC2)cn1	72168763	LMKNCYQYBINTEI-UHFFFAOYSA-N	298.434	2.924	0	50	CFAA	
CCc1nccc(CN2CCN(C)[C@H](c3ccccc3)C2)n1	215859894	OBKXHQJKOIZEBV-KRWDZBQOSA-N	296.418	2.528	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ccccc2F)CC1	75248747	YMYDATBWMZVJRP-UHFFFAOYSA-N	280.343	2.883	0	50	CFAA	
CCC1(CC)[C@@H](NC(=O)c2ccncc2F)C[C@H]1OC	133385106	WWLLKBHGNNNOKF-QWHCGFSZSA-N	280.343	2.544	0	50	CFAA	
CO[C@H]1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1	76248477	VYLRHHYFCVDKBI-QMMMGPOBSA-N	289.709	2.869	0	50	CFAA	
CC[C@H](NC(=O)CCN1CCCCCC1)c1ccncc1	219822267	LDOUGGODHNRTLU-INIZCTEOSA-N	289.423	2.915	0	50	CFAA	
Cc1cccc(CNC(=O)CN2CCC(F)(F)[C@@H](C)C2)c1	289899475	SIPICMVPHVNNDB-ZDUSSCGKSA-N	296.361	2.588	0	50	CFAA	
Brc1ccc(CN2CCCSCC2)o1	225568057	WVPXWKTVEHFSOC-UHFFFAOYSA-N	276.199	2.981	0	50	CFAA	
O=C(C[C@H]1CCOC1)NCc1ccc2c(c1)CCCC2	426360101	RLOBXVGLLAHMJD-CQSZACIVSA-N	273.376	2.608	0	50	CFAA	
O=Cc1ccnc(Br)c1C(F)(F)F	238563147	ZQHVUFNDBZIHNM-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
C[C@H](Cc1nc(-c2cccnn2)no1)c1ccccc1	92062367	VCMVSNFTFHMREF-LLVKDONJSA-N	266.304	2.873	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H]2COC3(CCCCC3)C2)[nH]n1	91847107	KDNBWUFGLIJWIT-ZDUSSCGKSA-N	291.395	2.584	0	50	CFAA	
COC(=O)[C@H](C)Nc1ccc(Cl)c(OC(F)F)c1	182712504	GMSNCZBPZKUOKA-LURJTMIESA-N	279.670	2.915	0	50	CFAA	
C[C@@H]1[C@@H](O)CCCN1C(=O)Nc1ccsc1Cl	297854589	OYSAZHUHQXOSGH-APPZFPTMSA-N	274.773	2.779	0	50	CFAA	
Cc1ccc(OCCN(C)CC2(C)COC2)c(C)c1	244872809	WERKSQZDOUOPAK-UHFFFAOYSA-N	263.381	2.651	0	50	CFAA	
C1C[C@@H]2[C@@H]3[C@H]1OC[C@]14[C@H]3[C@H]3[C@H]2[C@]12CO[C@@H]1CC[C@@H]5[C@H]1[C@@H]2[C@H]3[C@@H]54	253596563	SSSGBEHAQQWICI-RQZANCALSA-N	296.410	2.574	0	50	CFAA	
COCC1(CN[C@@H]2CCN(c3ccc(F)cc3)C2)CCC1	639271651	GKQQSAPWZLFIBF-OAHLLOKOSA-N	292.398	2.811	0	50	CFAA	
Cc1nc(NCC2(Cn3cccn3)CC2)nc2c1CCCC2	825269859	JYBNRSMDEUUARK-UHFFFAOYSA-N	297.406	2.753	0	50	CFAA	
CC(C)=C1CC[C@@H](C)C[C@@H]1NC[C@H](O)c1cnn(C)c1	585134877	NQIGMLJVFFLZCX-KCXAZCMYSA-N	277.412	2.568	0	50	CFAA	
Cc1ccc(CN[C@@H]2CCCOC2)c2cccnc12	584900277	WEABMDXUSFCJJM-CQSZACIVSA-N	256.349	2.812	0	50	CFAA	
C[C@H]1C[C@H](CNC(=O)N(C)Cc2ccccc2)CCO1	271461154	BTEMUTGXBIVGTL-DZGCQCFKSA-N	276.380	2.643	0	50	CFAA	
O=C(NC[C@@H]1CC(C2CC2)=NO1)[C@H]1CCCc2ccccc21	1875299885	ZDCUVZQFQOAFTP-HOCLYGCPSA-N	298.386	2.778	0	50	CFAA	
CC(C)c1n[nH]cc1C(=O)N[C@@H]1CCC[C@@H]2[C@H]1C2(F)F	1875299800	WNYSXLJNOKIESZ-GMTAPVOTSA-N	283.322	2.697	0	50	CFAA	
c1cc([C@H]2CCCN2c2nc(CC3CC3)ns2)ncn1	1875268475	IVGGNHWBAQVHOZ-GFCCVEGCSA-N	287.392	2.622	0	50	CFAA	
CCc1cccnc1CN=c1[nH]c2c(F)cccc2n1C	1875288210	SGQXLLIVNWRHNW-UHFFFAOYSA-N	284.338	2.704	0	50	CFAA	
C[C@H]1CC[C@@H](NC(=O)/C=C/CN(C)C)Cc2ccccc21	1875376702	GCGRIALKNUOHHS-BILQUBDUSA-N	286.419	2.729	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)nn1C)c1ccc(C)cc1F	1875376253	QAXISKBCXQNNKE-UHFFFAOYSA-N	287.338	2.895	0	50	CFAA	
CCOCn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O	170078339	ISBNMVYJXQZYRJ-UHFFFAOYSA-N	298.264	2.923	0	50	CFAA	
Cc1cc(F)cc2[nH]c(C(=O)N[C@]3(C)CCCOC3)cc12	408094046	XXQOMYZUSPHVGO-MRXNPFEDSA-N	290.338	2.914	0	50	CFAA	
C[C@@H](Oc1ccc(Cl)cc1F)c1nnnn1C1CC1	191573683	VXCNYBDVRQLVDI-SSDOTTSWSA-N	282.706	2.941	0	50	CFAA	
COc1ccc([C@H](C)CC(=O)Nc2nccc(C)n2)cc1	194670093	PZJBMYYOHGZFRY-LLVKDONJSA-N	285.347	2.926	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@H]1CC[C@@H]1c1ccccc1	195535432	OVBSTHHKNDQMLE-CABCVRRESA-N	254.333	2.999	0	50	CFAA	
C[C@@](O)(CNCc1cncc2ccccc12)c1ccco1	772920125	BUTJNGRPSPFCFA-QGZVFWFLSA-N	282.343	2.825	0	50	CFAA	
CCn1nc(C)cc1C(=O)N1CC=C(c2ccccc2)C1	777782720	YKDKURHHHKALRN-UHFFFAOYSA-N	281.359	2.751	0	50	CFAA	
NCc1nnc(N2CCCC[C@H]2CCc2ccccc2)o1	1772702317	FXHZCLBJNLHMDG-AWEZNQCLSA-N	286.379	2.520	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H](C)Sc2nc(C)n[nH]2)cc1	5968582	FEUWLFKODDHAQO-SECBINFHSA-N	276.365	2.541	0	50	CFAA	
Cc1ccc(C)c(OC[C@@H](O)CN2CCC[C@H](C)C2)c1	5446866	VXWCVTFAHVMOOZ-HOCLYGCPSA-N	277.408	2.775	0	50	CFAA	
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1O	14807483	QAGGICSUEVNSGH-UHFFFAOYSA-N	284.267	2.880	0	50	CFAA	endogenous,in-man
CN(Cc1ccccc1)S(=O)(=O)Cc1ccccc1F	16578544	IXWDIOXMPHXICC-UHFFFAOYSA-N	293.363	2.788	0	50	CFAA	
Nc1c(Nc2cccc(C(=O)O)c2)c2ccccc2oc1=O	19606511	YIBVESIGPXBMPP-UHFFFAOYSA-N	296.282	2.817	0	50	CFAA	
CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccncc1	1857735011	CMOQALZBTRZUCK-ZMSDIMECSA-N	288.391	2.778	0	50	CFAA	
COC1CCN(c2ncnc3scc(C)c23)CC1	408521338	PTALFSNQGIKVGQ-UHFFFAOYSA-N	263.366	2.615	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CC[C@@H](C)[C@@H]1C	131448847	NEWFHIREERAWPC-BREBYQMCSA-N	263.385	2.777	0	50	CFAA	
C=CC(=O)N(CC)CC(=O)N[C@@H](C)c1ccc(C)c(C)c1	900128954	BNTAIVPRUNUOCP-AWEZNQCLSA-N	288.391	2.515	0	50	CFAA	
OC[C@H]1CCCN1Cc1cc(Cl)nc(C(F)(F)F)c1	1237493999	DNZHNBWDUVWXKW-SECBINFHSA-N	294.704	2.711	0	50	CFAA	
CC[C@H](NCc1ccc(Br)o1)[C@@H]1CCOC1	225475417	XFTWNZCWFWZDAM-KOLCDFICSA-N	288.185	2.947	0	50	CFAA	
Cc1ccncc1CN1CCC(c2ccnn2C)CC1	252538765	NHGYLRGAWZKQTC-UHFFFAOYSA-N	270.380	2.503	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)O)CN(c2cccc(C(F)(F)F)n2)C1	263183309	KLLQXUCSLFHRJF-RKDXNWHRSA-N	288.269	2.647	0	50	CFAA	
CC[C@H](C)NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C	28975	XFQBLARUZHOXDO-LURJTMIESA-N	297.708	2.778	0	50	CFAA	
CN(Cc1cnc(C2CC2)s1)[C@@H]1CCCC[C@H]1O	548640467	HCHYEQGAIFOWJL-CHWSQXEVSA-N	266.410	2.756	0	50	CFAA	
C[C@@H](F)COC(=O)c1c(C2CC2)nn2ccccc12	2325794476	CVDSPCZWGVPOPI-SECBINFHSA-N	262.284	2.727	0	50	CFAA	
CCOC(=O)Cn1c(=S)sc2ccccc21	210065	LWXTWCTXPHASGZ-UHFFFAOYSA-N	253.348	2.995	0	50	CFAA	
C[C@H]1CN(C(=S)c2ccc(F)cc2)C[C@H](C)O1	521516	KCVXPZNTNCURCJ-UWVGGRQHSA-N	253.342	2.610	0	50	CFAA	
COc1ccc(-c2nc3sccn3c2C=O)cc1	1438471	XIUVRKVRWODYRF-UHFFFAOYSA-N	258.302	2.884	0	50	CFAA	
Nc1ccccc1C(=O)NCc1ccccc1Cl	2870710	JZDJFUFHVUEVGI-UHFFFAOYSA-N	260.724	2.852	0	50	CFAA	
O=C(NCCOc1cccc2cccnc12)c1ccco1	4717890	LQCXAWVMCQKFRX-UHFFFAOYSA-N	282.299	2.637	0	50	CFAA	
CC[C@@H](C)[C@H](NC(=O)N(CC)c1ccccc1)C(=O)O	8990535	QGEGEAIGXMISBN-YPMHNXCESA-N	278.352	2.722	0	50	CFAA	
CCOc1ccc(C(=O)N[C@@H](C)c2c(C)n[nH]c2C)o1	20600919	HDDDXZGVZQRMMY-QMMMGPOBSA-N	277.324	2.509	0	50	CFAA	
CCOC(=O)CN(Cc1ccsc1)Cc1ccco1	55166570	YOZRUITVTWEEIW-UHFFFAOYSA-N	279.361	2.906	0	50	CFAA	
Cn1c(-c2ccccc2OCCO)nc2ccccc21	55120530	DSFJXOXVYOKVFK-UHFFFAOYSA-N	268.316	2.611	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2cccnc2C)c1	55182440	VWAUYMPTFXSFEU-ZDUSSCGKSA-N	283.375	2.797	0	50	CFAA	
CCN1CCC[C@H](c2nccn2Cc2cccnc2)C1	67974422	XZAVAYVMMDASHZ-HNNXBMFYSA-N	270.380	2.526	0	50	CFAA	
OCC[C@H]1CCc2ccccc2N1Cc1ccncc1F	425482437	GXBNLAMRIICWCR-OAHLLOKOSA-N	286.350	2.925	0	50	CFAA	
CC[C@@H](F)CN1CCO[C@H](c2nc(C)cs2)C1	253429188	SHQDLTBQFMZJAC-MNOVXSKESA-N	258.362	2.573	0	50	CFAA	
CNC(=O)c1cc(C(=O)c2ccccc2C(F)(F)F)c[nH]1	1393484	WINFAWRFLLEREL-UHFFFAOYSA-N	296.248	2.624	0	50	CFAA	
COc1ccc(CN[C@@](C)(CO)C2CCCCC2)cc1O	152763265	ACMKNOVEOUYJLB-KRWDZBQOSA-N	293.407	2.822	0	50	CFAA	
CCCc1cc(=O)n2nc(N[C@@H](C)C3CCC3)sc2n1	153174713	NXXQBILPWXASSG-VIFPVBQESA-N	292.408	2.704	0	50	CFAA	
CC(C)[C@@H](NCc1ccn(C)c1)c1nc(C2CC2)no1	125489149	IZDILEKZPMRSSQ-CYBMUJFWSA-N	274.368	2.772	0	50	CFAA	
Cc1cnc(C)c(N2CCC([C@@H](C)N3CCCC3)CC2)n1	77353911	GRJXMPIPDRIYAY-OAHLLOKOSA-N	288.439	2.794	0	50	CFAA	
CCc1noc2ncc(C(=O)N3C[C@H]4[C@H]5CC[C@@H](C5)[C@H]43)cc12	372637516	WOEBAENYKWSKIM-WIHQQPEOSA-N	297.358	2.656	0	50	CFAA	
CO[C@H]1CCCN(C(=O)c2ccccc2C(F)(F)F)C1	76246042	RUSRPOYTSHWCKC-JTQLQIEISA-N	287.281	2.956	0	50	CFAA	
CC1(C)C[C@@H]1c1noc([C@@H]2CCCN(C(=O)C3CC3)C2)n1	241701738	QKUYTQWCWVJLMU-VXGBXAGGSA-N	289.379	2.699	0	50	CFAA	
CCOc1ccc(C(=O)N[C@H](C)Cc2cccc(C)n2)o1	222474811	NYULDJOCDHSJSA-GFCCVEGCSA-N	288.347	2.743	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	225265739	NNOQHTPRJLAPCM-RFGFWPKPSA-N	289.375	2.767	0	50	CFAA	
O=C(NCCCn1cccc1)[C@H]1CC12CCCCC2	426443160	HLMMWLDEMRKKQF-CQSZACIVSA-N	260.381	2.965	0	50	CFAA	
C[C@H](c1ccc(-c2cnc3ncnn3c2)cc1)N1CCCC1	426412775	SCORDHYUWXVEAG-CYBMUJFWSA-N	293.374	2.948	0	50	CFAA	
C[C@@H](O)Cc1c[nH]c2ccc(Br)cc12	141354235	KGYQXVCKOAUSHD-SSDOTTSWSA-N	254.127	2.854	0	50	CFAA	
CCN(C(=O)c1cnc(C2CC2)nc1)c1nc(C)cs1	295374930	RZANNQDIBCPFCH-UHFFFAOYSA-N	288.376	2.786	0	50	CFAA	
C[C@H](CCn1cccn1)Nc1nccc(-c2ccccn2)n1	96149377	FIKRLCRITCWOIG-CYBMUJFWSA-N	294.362	2.626	0	50	CFAA	
Cc1ccc2[nH]c(CNCCc3cccnc3)cc(=O)c2c1	91636094	YFRQOWRAVVXWGK-UHFFFAOYSA-N	293.370	2.564	0	50	CFAA	
C[C@@H]1SCCN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)[C@@H]1C	246356976	KPODUTRDRLMWFN-MOLYVOAJSA-N	251.395	2.551	0	50	CFAA	
CCc1cnccc1C(=O)N(C)[C@H](C)c1ccccn1	183350047	QQVGOYNLHXKDDR-GFCCVEGCSA-N	269.348	2.872	0	50	CFAA	
Cn1cnc(-c2noc(-c3c[nH]nc3-c3cccs3)n2)c1	825644491	HYIFGEDJLHXVTK-UHFFFAOYSA-N	298.331	2.589	0	50	CFAA	
Cc1cccc(C[C@H](C)NC2CSCCSC2)n1	584899490	PADDPJQFUAXROW-LBPRGKRZSA-N	282.478	2.759	0	50	CFAA	
Fc1cc(NCCc2ccc(C(F)(F)F)cn2)ncn1	952994756	LCENMHXITGSCJZ-UHFFFAOYSA-N	286.232	2.684	0	50	CFAA	
C=CC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C	1875365976	FCGKIGXWRFTNKC-UHFFFAOYSA-N	269.348	2.634	0	50	CFAA	
c1cnc(Oc2ccccc2OC[C@H]2C[N@@]2CC2CC2)nc1	1875381130	LETZZZJLZBNHLR-JLTOFOAXSA-N	297.358	2.742	0	50	CFAA	
COCc1nccc(N(C)Cc2ccc3cc[nH]c3c2)n1	895037338	HWHRUZNHKXRSQF-UHFFFAOYSA-N	282.347	2.741	0	50	CFAA	
Cc1ccc(C2=NO[C@@H](CNCc3cccnc3)C2)cc1	895494268	DKNWYZBOJHIXPL-MRXNPFEDSA-N	281.359	2.673	0	50	CFAA	
CCc1cnccc1NC(=O)c1cn(C)nc1C(C)(C)C	271169138	UHAGSRJZMBPOAZ-UHFFFAOYSA-N	286.379	2.927	0	50	CFAA	
O=C(CCc1ccccc1Cl)N[C@@H]1C[C@H]2OCC[C@@H]12	1074584791	JCYVXTWADJZUEA-IACUBPJLSA-N	279.767	2.566	0	50	CFAA	
COc1ccc(NC(=O)c2ccnnc2C)c2ncccc12	548114002	IEIQBSKPCWFMBY-UHFFFAOYSA-N	294.314	2.594	0	50	CFAA	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](C)C[C@H]2C)o1	408099343	VXVUWBDKAFJPIN-CKYFFXLPSA-N	271.382	2.691	0	50	CFAA	
C=CC(=O)N[C@@H](CC)c1nccn1Cc1ccccc1	408525929	QHSAWUAPEGMQQB-AWEZNQCLSA-N	269.348	2.685	0	50	CFAA	
CC[C@H](NC(=O)c1csc(=O)[nH]1)c1cccc(Cl)c1	170597783	BWVKQRZLJHHSOU-JTQLQIEISA-N	296.779	2.971	0	50	CFAA	
C[C@@H](NC[C@H]1CCN(c2ccc(F)cc2)C1)c1cn[nH]c1	225406749	PJHYIRNUXVYHOX-CHWSQXEVSA-N	288.370	2.726	0	50	CFAA	
Cc1cc(Cl)c(C(=O)N2CCC(C(=O)O)CC2)cc1C	192415955	JLFHHUQCVVFPLO-UHFFFAOYSA-N	295.766	2.894	0	50	CFAA	
O=C(O)CC[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C1CCC1	581314806	GNYQTMHTUCGWPM-HZSPNIEDSA-N	279.380	2.669	0	50	CFAA	
CCOCn1nc(C)c(C[C@H](C)C(=O)N[C@H](C)CC)c1C	585089508	SLXYIAGTIJPIIH-NWDGAFQWSA-N	295.427	2.587	0	50	CFAA	
Cc1cnc(CNC(=O)C[C@@H](C)Cc2cccc(F)c2)[nH]1	585128679	JZJLOTISPDOFIN-NSHDSACASA-N	289.354	2.742	0	50	CFAA	
CC[C@@H](C)[C@@H](CNc1ccccc1CS(C)(=O)=O)OC	585117296	XNPMERYFXVQSFZ-IUODEOHRSA-N	299.436	2.704	0	50	CFAA	
CC[C@@H](CC(F)(F)F)Nc1ncnc2c1cnn2C	680624551	WLNQZCUXHIGURG-ZETCQYMHSA-N	273.262	2.506	0	50	CFAA	
COC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1	174603	ZVVCUJWWWKDMMV-PTNGSMBKSA-N	299.301	2.770	0	50	CFAA	biogenic
COC(=O)Cc1ccc(OCc2ccccc2)cc1	402069	OUWFDISHMBDYON-UHFFFAOYSA-N	256.301	2.981	0	50	CFAA	in-vitro
c1ccc(CO[C@@H]2CCCN(c3ccccn3)C2)nc1	1704312871	DCRMMMJESOZTBC-OAHLLOKOSA-N	269.348	2.662	0	50	CFAA	
O=C(O)CN1CCSC[C@@H]1c1ccc(Cl)cc1	225450279	HAAYSRYHMZEQTC-LLVKDONJSA-N	271.769	2.515	0	50	CFAA	
CC(C)C[C@@H](C)CSc1nnc(CN2CCCC2=O)o1	225566823	QRFHQJMKWZCGMH-LLVKDONJSA-N	297.424	2.966	0	50	CFAA	
COc1nn(C)cc1NC(=O)c1scc(C)c1Cl	336081558	KMFPJIQWKANBHR-UHFFFAOYSA-N	285.756	2.704	0	50	CFAA	
N=C(N)SCCSc1nc2ccccc2o1	5519515	YFACVTYKPNEKQK-UHFFFAOYSA-N	253.352	2.547	0	50	CFAA	biogenic
Cc1n[nH]c(SCc2nc(-c3ccc(F)cc3)no2)n1	11703961	YRDBMPWYPXPKET-UHFFFAOYSA-N	291.311	2.595	0	50	CFAA	
O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc3ncnn3cc21	15109356	FWEBRGPBZCSWPK-JTQLQIEISA-N	298.733	2.690	0	50	CFAA	
CC1(C)CC[C@@H](N2CCOc3ccc(CO)cc3C2)C1	1857676727	LKPGBZMSIKCPAA-OAHLLOKOSA-N	275.392	2.952	0	50	CFAA	
O=C(O)Cc1ccccc1-c1ccc([C@H]2CNC(=O)C2)cc1	1875242341	NTBPUFSEOKQSKB-OAHLLOKOSA-N	295.338	2.584	0	50	CFAA	
Cc1ccoc1C(=O)N1C[C@H](O)C[C@@H]1c1cccc(F)c1	225677294	FQJNEFHHWKAPGW-ZIAGYGMSSA-N	289.306	2.675	0	50	CFAA	
O=C(Cc1ccccc1F)N1CCCC[C@H]1c1cn[nH]c1	113890366	RLPOCBFSIDOFJF-HNNXBMFYSA-N	287.338	2.845	0	50	CFAA	
O=C1[C@H](Cc2ccccc2)NC(=S)N1c1ccccc1	3881263	HIDCDSHFIITFOM-AWEZNQCLSA-N	282.368	2.519	0	50	CFAA	in-vitro
C[C@H]1CC[C@H](CCC(=O)Nc2ccc(C(=O)O)cc2)O1	237561974	SPAJTOURDAXZRT-GXFFZTMASA-N	277.320	2.671	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC[C@H]1c1cccnc1	336559843	OFJUFDHJFIVPQL-NHYWBVRUSA-N	298.390	2.889	0	50	CFAA	
CC(C)C[C@H](CC(=O)O)NC(=O)c1ccc(O)c(Cl)c1	223519012	QKBZWSPWXJOEKA-SNVBAGLBSA-N	299.754	2.665	0	50	CFAA	
CC(C)(C)C(=O)NCCN[C@@H]1CCC[C@H](C(F)(F)F)C1	129745805	ZNHSGCQAQCNOHD-WDEREUQCSA-N	294.361	2.859	0	50	CFAA	
O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@@H]1CCC[C@H]1O	408470384	UQVWMZOSANEJCK-MVWJERBFSA-N	283.755	2.699	0	50	CFAA	
c1nc(C2CC2)sc1CN(C[C@@H]1CCCN1)C1CC1	328633161	LUJRXXIPVGVCKY-LBPRGKRZSA-N	277.437	2.737	0	50	CFAA	
c1ccc([C@H]2CN=C(N3CCCc4occc4C3)N2)cc1	2325863673	SBZFOUPURISQEG-OAHLLOKOSA-N	281.359	2.728	0	50	CFAA	
C[C@@H]1OCC[C@@H]1N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1	245316705	KFESMGRJJXQKMO-WHLNNUNGSA-N	283.318	2.562	0	50	CFAA	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	29606	AJDRTORDFRRGEE-LBPRGKRZSA-N	271.357	2.779	0	50	CFAA	
CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1	186619	NAYHHQJUNNHXSW-UHFFFAOYSA-N	273.332	2.877	0	50	CFAA	
COc1ccccc1[C@@H](O)c1cnc(C(C)C)n1C	233963	IHQTVNJEZCMZSW-CQSZACIVSA-N	260.337	2.634	0	50	CFAA	
CC1=NN(C(=O)c2ccccc2)[C@@](O)(c2ccc(F)cc2)C1	328023	DJXCWGZLVDRKSZ-KRWDZBQOSA-N	298.317	2.893	0	50	CFAA	
CCc1nnc(NC(=O)COc2ccc(C)cc2C)s1	444203	RHNBJXYFMORVEZ-UHFFFAOYSA-N	291.376	2.735	0	50	CFAA	
O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCO2	445542	GMERFNQWMZJABL-UHFFFAOYSA-N	259.236	2.807	0	50	CFAA	
COCCNC(=S)Nc1cccc(C(F)(F)F)c1	2994905	GTHBITCJZPQQIM-UHFFFAOYSA-N	278.299	2.638	0	50	CFAA	
Cc1nc2ccc(OCc3cccc4ncnn34)cc2o1	2356153713	RTSAPVWHPUAJIR-UHFFFAOYSA-N	280.287	2.758	0	50	CFAA	
CN(C)C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1	1384832	TWASJZUTLZPEKD-UHFFFAOYSA-N	276.723	2.601	0	50	CFAA	
COC[C@H](C)NC(=O)Cc1coc2cc(C)cc(C)c12	4821156	WNJLAHQMXLRUDL-LBPRGKRZSA-N	275.348	2.743	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)Nc2cccc(C)n2)c1	4842177	RPKPGIYSBMYKKM-UHFFFAOYSA-N	270.288	2.568	0	50	CFAA	
CCCC(=O)Nc1ccc(N2CCOCC2)c(C)c1	57351133	OBERULDMBPIYSK-UHFFFAOYSA-N	262.353	2.570	0	50	CFAA	
Cc1ccccc1[C@@H]1CC(=O)c2c(C)nc(N)nc2C1	10156887	IAXGZMPLUXBKQJ-NSHDSACASA-N	267.332	2.588	0	50	CFAA	
COc1cc2c(cc1OC)C1(CCCC1)COC2=O	22589352	SFPPEFQDGWFAQK-UHFFFAOYSA-N	262.305	2.686	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@@H](C)c1cccc(F)c1	173118747	YJRNBKKVCUEYOH-QMMMGPOBSA-N	261.300	2.908	0	50	CFAA	
Cc1cc(C[C@H](C)NC(=O)c2c[nH]c3ccccc23)[nH]n1	67433664	KOGSHKOJSRTJKD-JTQLQIEISA-N	282.347	2.560	0	50	CFAA	
CC(C)N(C[C@H]1C[C@H]1C)C(=O)CC[C@H]1CCCO1	252511392	GHOOAFWIFAYGJC-MGPQQGTHSA-N	253.386	2.839	0	50	CFAA	
CC[C@H](NC(=O)c1c(O)cccc1F)c1ccncc1	126045690	KTFDLBZDCZXBHF-LBPRGKRZSA-N	274.295	2.807	0	50	CFAA	
c1ccc([C@@H]2C[C@H]2Cc2nc(-c3ncc[nH]3)no2)cc1	606444402	ZTOASOLLIWNTSZ-RYUDHWBXSA-N	266.304	2.806	0	50	CFAA	
O=C(O)[C@H]1CCCN(Cc2cccc(Cl)c2)C1	2537645	XRSUIBQVHPLBDQ-NSHDSACASA-N	253.729	2.637	0	50	CFAA	
CCN(CC)C[C@@H](C)[C@H](C)OC(=O)c1ccc(O)cc1	2900290	WGGFZEPTHKRXIN-OLZOCXBDSA-N	279.380	2.915	0	50	CFAA	
C[C@@H](C(=O)O)c1ccc2c(c1)Cc1cccnc1O2	3831354	TVQZAMVBTVNYLA-SECBINFHSA-N	255.273	2.966	0	50	CFAA	biogenic,world
O=C(Nc1ccc2sc(C(=O)O)cc2c1)c1cncnc1	431531156	USWAWQPITYEVLV-UHFFFAOYSA-N	299.311	2.642	0	50	CFAA	
Cc1c(C(=O)N(C)C2CCNCC2)oc2c(C)cccc12	125506473	STVBPYKKRVRSSL-UHFFFAOYSA-N	286.375	2.874	0	50	CFAA	
CCC(C)(CC)C(=O)N1CC[C@]2(CCCOC2)C1	606446280	MCFHHDQJIRHRDZ-OAHLLOKOSA-N	253.386	2.842	0	50	CFAA	
CSc1ncccc1C(=O)N[C@@H](C)Cc1cccnc1	215048778	ATMSEVRSOTTYGI-NSHDSACASA-N	287.388	2.560	0	50	CFAA	
Cc1ccccc1C(C)(C)C(=O)N1CCC[C@H]([C@H](C)N)C1	179218085	KPKBBEBDEUAOPX-GJZGRUSLSA-N	288.435	2.858	0	50	CFAA	
CCCn1nccc1C(=O)N[C@H]1COC2(CCCCC2)C1	426403568	RWUUPLLCXWTLNH-CYBMUJFWSA-N	291.395	2.515	0	50	CFAA	
CC[C@H](NCc1ccon1)c1ccc2c(c1)OCCO2	178262413	OPFPANMXUGWYMO-ZDUSSCGKSA-N	274.320	2.687	0	50	CFAA	
Cc1ccc(-c2nc(C)nc3c2cnn3C)c(C)c1	426489911	MIXFSAWXJNLMSD-UHFFFAOYSA-N	252.321	2.956	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CCOC2)nn1C1CCCCC1	290966984	SJOITMBJIDECBL-LBPRGKRZSA-N	277.368	2.672	0	50	CFAA	
c1cnc(N2CCC(N[C@H]3CCCc4occc43)CC2)nc1	178493384	YNZXNGVTIXDFRL-HNNXBMFYSA-N	298.390	2.706	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)C2CCC2)C1	180312813	UMGMEDPCVUXLDW-HUUCEWRRSA-N	287.359	2.503	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1ccc(-c2nn[nH]n2)cc1	426612259	FAMBGXKBIBHYQK-UHFFFAOYSA-N	296.330	2.859	0	50	CFAA	
CC(=O)c1c(-c2ccc(-c3cn[nH]c3)cc2)cnn1C	426658236	NKHDGYBSDUYYHI-UHFFFAOYSA-N	266.304	2.680	0	50	CFAA	
CC(C)c1ncc(CN2CCC[C@H](CCC(=O)O)C2)cn1	97660367	JKTDDWHSFWUURG-CYBMUJFWSA-N	291.395	2.677	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCCn1cccc1	91871877	SVZNIDJXNOMTMZ-HNNXBMFYSA-N	268.360	2.724	0	50	CFAA	
Cc1cccc([C@H](Nc2nc(N)ncc2C)C2CC2)n1	91680235	HFDOVCAZMGPNHM-CYBMUJFWSA-N	269.352	2.634	0	50	CFAA	
CC[C@H](O)CN[C@@H](c1ccc(OC)cc1)C(C)C	182051162	PIZVUHKMJMEDQM-DZGCQCFKSA-N	251.370	2.753	0	50	CFAA	
c1cncc(CCCN2CCN(C3CCCCC3)CC2)c1	252486894	HQBLWPPCESYKES-UHFFFAOYSA-N	287.451	2.965	0	50	CFAA	
NC[C@H]1CCN(Cc2cccc(F)c2C(F)(F)F)C1	534647881	UAINQDKDOGXPON-SECBINFHSA-N	276.277	2.625	0	50	CFAA	
Cc1nnc(NC[C@H]2CCN(C3CCCCC3)C2)s1	825296796	TULTZRVGXRVOIL-GFCCVEGCSA-N	280.441	2.913	0	50	CFAA	
Cc1ccc(N2CCN(C(=O)c3cc[nH]c3C)[C@@H](C)C2)cc1	584898115	YZPXPGSFIUGFPG-AWEZNQCLSA-N	297.402	2.982	0	50	CFAA	
COC(=O)c1ccc(F)c(-c2cccc(C=O)c2O)c1	65342074	NEKWWIBUUQWZHM-UHFFFAOYSA-N	274.247	2.797	0	50	CFAA	in-vitro
CS(=O)(=O)c1ccc(-c2ccc(O)c(F)c2)cc1	65341133	HDVYXZFEAKBBBP-UHFFFAOYSA-N	266.293	2.602	0	50	CFAA	in-vitro
FC(F)(F)c1nnc2ccc(Br)cn12	66054958	SYYNJBWDDYHXEY-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	in-vitro
CN(c1ccccc1F)S(=O)(=O)c1ccccc1	28580368	VZGMMDAWXBFCSZ-UHFFFAOYSA-N	265.309	2.651	0	50	CFAA	
CC(C)C[N@]1C[C@H]1COc1ccc2ccn(C)c2c1	1875379912	ZLNUOPPITIGODA-KBXCAEBGSA-N	258.365	2.897	0	50	CFAA	
O=S(=O)(Cc1ccccc1F)NC1CCCCC1	16577160	NYRUZDBZGOAHGA-UHFFFAOYSA-N	271.357	2.578	0	50	CFAA	
CCCc1nonc1NC(=O)c1cccc(C)c1F	170035808	UJDSKMZGNDCVNC-UHFFFAOYSA-N	263.272	2.722	0	50	CFAA	
C[C@@H](O)CSc1nnc(-c2ccccc2F)n1C1CC1	170091673	XTUATAOGFQYXRV-SECBINFHSA-N	293.367	2.892	0	50	CFAA	
O=S(=O)(N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)c1ccco1	408444638	ULTHCOVCRYVQDG-YNEHKIRRSA-N	283.393	2.917	0	50	CFAA	
Cc1nsc(C)c1CN[C@H](C)[C@H]1CCCOC1	408524647	XAKAWUPGSHJYBL-SKDRFNHKSA-N	254.399	2.665	0	50	CFAA	
Cc1cc(C)c(NC(=O)c2ccc(N(C)C)nc2)c(C)n1	193183573	MOPAIQIFLDTZGH-UHFFFAOYSA-N	284.363	2.720	0	50	CFAA	
C[C@@H](c1cnn(C)c1)c1nc([C@@H]2CC2(Cl)Cl)no1	585120542	UPNLVXNOCMMPKE-XPUUQOCRSA-N	287.150	2.616	0	50	CFAA	
O=C(O)[C@]1(O)c2ccccc2-c2ccc(Cl)cc21	1674735	SVOAUHHKPGKPQK-AWEZNQCLSA-N	260.676	2.641	0	50	CFAA	in-vitro
CC(C)c1ccsc1C(=O)N1CC[C@@](C)(C(=O)O)C1	236811885	HDRHADSYRYTCJN-CQSZACIVSA-N	281.377	2.808	0	50	CFAA	
CC(C)n1ccnc1CN(C)C[C@@H](O)c1ccccc1	215007351	UHRCIPZCUGURRY-OAHLLOKOSA-N	273.380	2.629	0	50	CFAA	
CCCC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1	5524567	GSNIAQOFLNKUBO-UHFFFAOYSA-N	276.361	2.989	0	50	CFAA	
C=CN1CCCC[C@H](C(=O)c2ccc(C)cc2)C1=O	12404581	SEESRPLDEZMTOA-CQSZACIVSA-N	257.333	2.950	0	50	CFAA	
CCc1ccc(C(=O)NC2CCN(C(C)C)CC2)s1	16603294	OIVXGVQCFYUHSG-UHFFFAOYSA-N	280.437	2.913	0	50	CFAA	
CCc1c(C(=O)NCCN2CCCCC2)csc1C	16603910	SBWFHKHOFALVDC-UHFFFAOYSA-N	280.437	2.835	0	50	CFAA	
Cc1ccc(C)c(OCCCCN2CCOCC2)c1	19638558	HGBYSVWCWODYGB-UHFFFAOYSA-N	263.381	2.795	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)NCCCc2ccccc2Cl)C1	157055104	HJSBWDDLFANDEI-QWHCGFSZSA-N	280.799	2.516	0	50	CFAA	
OCCOc1cccc(-c2nccn2C2(C3CC3)CC2)c1	1857678477	HJKSNKDLKFAZNY-UHFFFAOYSA-N	284.359	2.820	0	50	CFAA	
O=C(Nc1cccnc1)[C@@H]1[C@H]2Cc3ccccc3[C@H]21	623365163	HDNOVOGVAORXBW-RRFJBIMHSA-N	250.301	2.606	0	50	CFAA	
COC(=O)[C@H]1CCN[C@@H]1c1ccc(Cl)cc1Cl	4237836	RFRBPJHBTIEEOF-GXSJLCMTSA-N	274.147	2.817	0	50	CFAA	in-vitro
Cc1ccc(C(=O)N2C[C@@H](CC(=O)O)c3ccccc32)n1C	317105411	POHSRARUZCGMOH-GFCCVEGCSA-N	298.342	2.552	0	50	CFAA	
CC(C)(C)[S@](=O)N[C@H](C1CCC1)C(F)(F)F	584907406	HAVMAKZERUEGDI-BCTVWOGZSA-N	257.321	2.769	0	50	CFAA	
COc1cnc(NC(=O)N(Cc2ccoc2)C2CC2)s1	931285215	IWKIABRQIZTTCE-UHFFFAOYSA-N	293.348	2.941	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CCC3(CCCC3)C2)cc1	237988587	LOKLVQVUDFQQOQ-UHFFFAOYSA-N	273.332	2.791	0	50	CFAA	
CN(CCn1cccn1)[C@H]1CCCc2ccccc21	193902748	CPWBMICLURWWML-INIZCTEOSA-N	255.365	2.893	0	50	CFAA	
CC(C)n1ncnc1CN1CCC[C@@H]1c1cccnc1	346972292	HKFXDDDXDWTGAK-CQSZACIVSA-N	271.368	2.591	0	50	CFAA	
O=C1C[C@@H](C(=O)NCC2(C3CC3)CCC2)C2(CCC2)C1	2325779834	HMXIWRRSYZUACG-AWEZNQCLSA-N	275.392	2.832	0	50	CFAA	
COC(=O)Cn1ccc2c(NC(=O)C3CCC3)cccc21	2325786588	CCSKVPAHYDDNIT-UHFFFAOYSA-N	286.331	2.553	0	50	CFAA	
O=C(NCC[C@H]1CCSC1)[C@@H]1CCc2ccccc21	869605907	ZAQFWVJMQUQQNT-SWLSCSKDSA-N	275.417	2.976	0	50	CFAA	
C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccncc1	192537	KHEWHVOHEMGCGY-LBPRGKRZSA-N	279.343	2.924	0	50	CFAA	biogenic
Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O	279753	QERVLMFEJQUIMV-UHFFFAOYSA-N	258.321	2.565	0	50	CFAA	
Cc1ccc(NC(=O)COc2ccccc2)c(N)c1	473858	CHFDYJPYKDPUHG-UHFFFAOYSA-N	256.305	2.595	0	50	CFAA	
CCOc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1	2700682	ISMXOSKQPQNVBQ-UHFFFAOYSA-N	296.326	2.684	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)cc(F)c1	2752788	PMSHFICMTYVHOP-UHFFFAOYSA-N	291.253	2.988	0	50	CFAA	
CCCC1(c2noc(CCc3cnccn3)n2)CCC1	351363133	ISJDBXILUBKKIV-UHFFFAOYSA-N	272.352	2.867	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCc1ccccc1Cl	4997341	HAHODSYNGUSLMB-VXGBXAGGSA-N	295.766	2.847	0	50	CFAA	
Cc1c(-c2ccccc2)[n+](=O)c2c(n1O)CCCCC2	103727971	DSAHQERRBKPBHN-UHFFFAOYSA-N	271.340	2.884	0	50	CFAA	
Cc1nc(CN(C)C(=O)c2cc(CC(C)C)no2)cs1	65382182	CYZDIMGLVHKWEG-UHFFFAOYSA-N	293.392	2.910	0	50	CFAA	
O=C(O)c1cccc2cc(I)cnc12	306186262	ALDCJZVVFAFTCW-UHFFFAOYSA-N	299.067	2.538	0	50	CFAA	
COc1ccc(F)c(-c2ccccc2O[C@@H](C)C(N)=O)c1	67755714	DJMJFKBLPKHWRC-JTQLQIEISA-N	289.306	2.754	0	50	CFAA	
Cc1nc2ccccn2c(=O)c1Oc1ccccc1	186237	XKICNRHLFPXPTM-UHFFFAOYSA-N	252.273	2.795	0	50	CFAA	biogenic
Cc1cnn(C[C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2c2ccco2)c1	253599516	MKTJUVPMLBPAHM-RRFJBIMHSA-N	299.374	2.579	0	50	CFAA	
CCc1nc(C(=O)N[C@H]2CCc3cc(C)ccc32)co1	331746717	YVSNLZVWWUNDPB-ZDUSSCGKSA-N	270.332	2.963	0	50	CFAA	
Cc1nc2cc(NC(=O)[C@H]3CCCc4[nH]ncc43)ccc2o1	133934365	MVKTYDZQGSAAMX-NSHDSACASA-N	296.330	2.918	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)on1	334267113	NOOOWJUZCWGOCP-IAQYHMDHSA-N	294.301	2.569	0	50	CFAA	
CC[C@H]1OCCC[C@@H]1C(=O)Nc1ccc(C)nc1C	335402684	OBQIKHOKSAGQSQ-GXTWGEPZSA-N	262.353	2.842	0	50	CFAA	
O=C(c1csc2ccccc12)N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2O1	452867749	BRRRSXAKBQXIGX-QHSBEEBCSA-N	297.379	2.927	0	50	CFAA	
c1ccc(OCC2CCN(CCn3ccnc3)CC2)cc1	130741541	LJXIUXYSDNUIDQ-UHFFFAOYSA-N	285.391	2.674	0	50	CFAA	
CCc1csc(N2CCC[C@@](CO)(C(C)C)C2)n1	338808026	HZCXOAIXZCUIDE-CQSZACIVSA-N	268.426	2.940	0	50	CFAA	
CSc1ncccc1C(=O)N[C@H]1COC2(CCCC2)C1	222734085	BFYAXNPFGHYCRB-LLVKDONJSA-N	292.404	2.635	0	50	CFAA	
Cc1oc2ccccc2c1CC(=O)N1CC2(CCOCC2)C1	613345013	CHZCQNYFZVZGQV-UHFFFAOYSA-N	299.370	2.923	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H](C)c2cn3ncsc3n2)s1	223873012	MTAIYJZOQVZVCH-QMMMGPOBSA-N	292.389	2.652	0	50	CFAA	
COc1ccccc1CCNc1nc(N)c2ccccc2n1	41146468	UYRMINVREFMAIY-UHFFFAOYSA-N	294.358	2.875	0	50	CFAA	biogenic
CN1CCCC[C@@H]1CCC(=O)NCCc1ccc(F)cc1	95383657	YDKDZVNTIFLHQY-MRXNPFEDSA-N	292.398	2.749	0	50	CFAA	
CCc1cc(NCC2(N3CCCC3)CCCC2)ncn1	95364464	HLRXATVIKOLKFN-UHFFFAOYSA-N	274.412	2.860	0	50	CFAA	
COc1ccc(C(N)=O)cc1CCOc1ccc(F)cc1	91650996	XQFRWIDHGPHUKB-UHFFFAOYSA-N	289.306	2.555	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@H]1c1cccs1	97394517	MHUBHPLYXCUTHU-LBPRGKRZSA-N	275.377	2.604	0	50	CFAA	
COc1cc(CN2CC3(CCCC3)CC2=O)cc(OC)c1	95525237	BDSVJSHGAWZAGW-UHFFFAOYSA-N	289.375	2.997	0	50	CFAA	
CCc1nc(CCSC)n(CCc2ccccc2)n1	95499800	IUDXAEFICBVIHZ-UHFFFAOYSA-N	275.421	2.989	0	50	CFAA	
Cc1cc(C(=O)NC[C@H]2COc3ccccc3C2)c(C)n1C	91848963	GUQBUJDWFOFCTE-AWEZNQCLSA-N	298.386	2.623	0	50	CFAA	
Cc1cnc(N)nc1N[C@@H](CN1CCCC1)c1ccccc1	91305861	VEFYFUZLXJSZGV-HNNXBMFYSA-N	297.406	2.616	0	50	CFAA	
O=C(CSc1cccc(C(=O)O)n1)c1ccccc1	252494782	OEOGJTOXTZDAKN-UHFFFAOYSA-N	273.313	2.755	0	50	CFAA	
Cc1n[nH]cc1-c1ccc(O[C@H](C)C(=O)O)c(Cl)c1	534634898	VLXIOKQKZAYDEK-MRVPVSSYSA-N	280.711	2.890	0	50	CFAA	
C[C@@H](CCn1cccn1)NCc1noc(-c2ccccc2)n1	584903316	XTOMXBBRMBHHJJ-ZDUSSCGKSA-N	297.362	2.502	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)C1N(C)C(=O)/C=C/CN1CCCC1	1875337627	BQEBAYLSYLVWEN-FSQQNCNXSA-N	278.440	2.922	0	50	CFAA	
COc1c([C@H]2CCCN2C(C)=O)c2ccccc2n1C	1875304929	ZRGHKMKHCBVEJH-CQSZACIVSA-N	272.348	2.870	0	50	CFAA	
Cc1nc(C(=O)N[C@H](C)c2nc(CC(C)C)no2)cs1	952979191	UBFWKNORTCXASL-MRVPVSSYSA-N	294.380	2.524	0	50	CFAA	
COc1cccc(OCCN(C)C(=O)[C@H]2CC2(C)C)c1	952986873	LJABIFKPJHCBQX-CQSZACIVSA-N	277.364	2.579	0	50	CFAA	
C[C@H]1CC[C@H](N2CCN(Cc3ccccc3)CC2)C1	19608779	NCKWDNWFEUMYFJ-RDJZCZTQSA-N	258.409	2.993	0	50	CFAA	
C[C@@]1(C(=O)O)CCCN(C(=O)OCc2ccccc2)C1	39351818	VTRVUNGMWPPWGP-OAHLLOKOSA-N	277.320	2.510	0	50	CFAA	in-vitro
CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(CC2CCCCCC2)C1	408516319	DXUHTXWXUOHJMG-CABCVRRESA-N	292.427	2.845	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NCc1cc(C(=O)O)nn1C	635306137	QFFJSCPQEOBVTN-BNOWGMLFSA-N	293.411	2.669	0	50	CFAA	
Cc1ccc2c(c1)[C@H](NC(=O)Cc1cccnc1)[C@@H](C)C2	170071924	AMAOCMHLDQGVQC-SCLBCKFNSA-N	280.371	2.982	0	50	CFAA	
CC(C)[C@H]1N(C(=O)CCc2cccnc2)CC1(C)C	554306173	YSPUJTGRXMOKBK-OAHLLOKOSA-N	260.381	2.907	0	50	CFAA	
Cc1ccc(-c2c[nH]cc2C(=O)N(C)CC[C@@H](C)O)s1	190069928	RPVHIWPMRPICRC-SNVBAGLBSA-N	292.404	2.895	0	50	CFAA	
CNC(=O)c1cccc(CCNC[C@H](C)c2ccccc2)c1	194479386	MDJVMLDCDHWAKY-HNNXBMFYSA-N	296.414	2.982	0	50	CFAA	
CC(C)(C)OC(=O)NCC1([C@@H]2CCCCN2)CCC1	669371544	FUALPSYUAJYWHH-LBPRGKRZSA-N	268.401	2.824	0	50	CFAA	
Cc1ccc(CC(=O)O[C@@H](C)c2nc(C)no2)c(Cl)n1	585082906	NEGAKOFKRQVJRE-QMMMGPOBSA-N	295.726	2.582	0	50	CFAA	
CCCC[C@H](CC)CN1C(=O)[C@H](COCC)N(C)C1=O	683263884	RPJLRKOIWOFALR-STQMWFEESA-N	284.400	2.502	0	50	CFAA	
COc1ccc2c(ccn2CC(=O)N2CCC2(C)C)c1	740748218	YWBHFVSZSZVEKO-UHFFFAOYSA-N	272.348	2.661	0	50	CFAA	
Cc1nc(O)cc(-c2cc(F)cc3cccnc23)n1	1506416584	CQRSELMLJLWBNI-UHFFFAOYSA-N	255.252	2.845	0	50	CFAA	
CCc1nn(C)c(NC(=O)c2ccc3nc(C)[nH]c3c2)c1C	1529173787	PUNVIDMDQMGPOV-UHFFFAOYSA-N	297.362	2.728	0	50	CFAA	
CCCCn1ncc(C)c1NC(=O)c1oc(C)nc1C	1529127059	YPDNRPFVHUCAID-UHFFFAOYSA-N	276.340	2.849	0	50	CFAA	
CCc1cnc(N2CCC[C@@]3(CCC[C@H]3OC)C2)nc1	1704301399	XTEBWHYGICVKBS-ZBFHGGJFSA-N	275.396	2.825	0	50	CFAA	
CCc1cnc(N)nc1N1CCC(c2cccc(O)c2)CC1	1704316115	WAYHIXYTNYIBON-UHFFFAOYSA-N	298.390	2.711	0	50	CFAA	
O=Cc1c(Br)cccc1OC(F)F	261508918	YIDKFKJYJWBGKX-UHFFFAOYSA-N	251.026	2.863	0	50	CFAA	in-vitro
Nc1ccc(-c2ccc(O)c(OC(F)(F)F)c2)nc1	1772819145	FYWAHFKDMNZMRV-UHFFFAOYSA-N	270.210	2.935	0	50	CFAA	
O=S(=O)(NCc1ccccc1F)c1ccc(Cl)cc1	5583950	NTSHCFVZGHBWAM-UHFFFAOYSA-N	299.754	2.958	0	50	CFAA	
CC(C)c1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1	11760244	IASFIDPCKBVRHB-UHFFFAOYSA-N	271.320	2.966	0	50	CFAA	
O[C@@H](CNC1CCCCC1)COC1CCCCC1	12343519	YLFUIAUWANZBGV-AWEZNQCLSA-N	255.402	2.619	0	50	CFAA	
O=C(C1CCCC1)N1CCN(Cc2cccc(F)c2)CC1	16604422	IJRZESPEVQNFKT-UHFFFAOYSA-N	290.382	2.660	0	50	CFAA	
Cc1cc(-c2cccc(CC(=O)O)c2)c(O)nc1C	1875243759	WAANKSYITJRRJX-UHFFFAOYSA-N	257.289	2.698	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3nccc4ncccc34)cc2)CN1	1875245006	GGLUPWMIWAPFPF-AWEZNQCLSA-N	289.338	2.900	0	50	CFAA	
CN(C)C(=O)c1cc(Br)ccc1Cl	2850543	NUCDBHWIROOWTR-UHFFFAOYSA-N	262.534	2.804	0	50	CFAA	in-vitro
O=C(NC1CC1)c1cc(-c2cncnc2)nc2ccccc12	1240373788	IBBSASXYXYNQTF-UHFFFAOYSA-N	290.326	2.584	0	50	CFAA	
Cc1oncc1CN[C@H](C)c1ccc2c(c1)OCO2	129719604	KXCSCONTAQLHCC-SECBINFHSA-N	260.293	2.563	0	50	CFAA	
O=C(CSC1=NCCS1)Nc1ccc(Cl)cn1	76503	VMNBAQXTGPBFEM-UHFFFAOYSA-N	287.797	2.510	0	50	CFAA	
Cc1ccccc1OCc1nnc2n1C[C@H](C)S2	104717	XAFUFPLEHHQOGE-JTQLQIEISA-N	261.350	2.660	0	50	CFAA	
O=C(N[C@@H]1[C@H]2CCCC[C@H]21)c1cc(-c2ccco2)[nH]n1	2325742093	IEYTUZHRMNGILT-MSRIBSCDSA-N	271.320	2.588	0	50	CFAA	
O=C(O)c1cccc2c(Br)ccc(C(=O)O)c12	343432	AFYQWQXJIMCQBQ-UHFFFAOYSA-N	295.088	2.999	0	50	CFAA	
CCCc1cc(=O)oc2cc(C)cc(OC(C)=O)c12	408766	CTKQZMBVEGSEAV-UHFFFAOYSA-N	260.289	2.979	0	50	CFAA	
C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)c1ccccc1	437751	RLEBYZJBMZZXSZ-CZUORRHYSA-N	269.344	2.881	0	50	CFAA	
O=S(=O)(Nc1ccc(F)cc1)c1ccccc1F	465566	UKJNIBKKCBMFPB-UHFFFAOYSA-N	269.272	2.766	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1ccc(O)cc1	1506470	FDFMLAMQSMNTNQ-CQSZACIVSA-N	286.283	2.669	0	50	CFAA	
Nc1nc(C(=O)O)c(-c2ccccc2Cl)s1	3883512	YJVGYZXICGCQJN-UHFFFAOYSA-N	254.698	2.744	0	50	CFAA	
O=C(C1=NNC[C@H]1c1ccccc1Cl)c1ccccn1	4020552	HTMPGQBBKFKIGF-NSHDSACASA-N	285.734	2.661	0	50	CFAA	
Cc1noc(C)c1C(=O)NCc1cccc(Cl)c1	6377520	ZASXRVOGOAEBPC-UHFFFAOYSA-N	264.712	2.875	0	50	CFAA	
COc1ccccc1C(=O)Oc1ccccc1NC(C)=O	6702407	AEQNJLBYHDRFJD-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
C[C@H](NC(=O)COc1ccccc1O)[C@@H]1C[C@H]2CC[C@H]1C2	100900074	ZVORTOJUBJNYTN-XUXIUFHCSA-N	289.375	2.712	0	50	CFAA	
C/C=C/CC(=O)N(Cc1ccsc1)[C@@H](CC)CO	55307248	XYHVVIZMWOIVEW-LQPUYASZSA-N	267.394	2.814	0	50	CFAA	
c1ccc(N2CCN([C@@H]3CCCN(C4CCC4)C3)CC2)cc1	20908663	AVCCESFBTCKRGF-LJQANCHMSA-N	299.462	2.826	0	50	CFAA	
CC(C)[C@H]1C=CCN1c1nc(CCN)nc2ccccc12	65395097	VHPJBEGRYQIVKE-OAHLLOKOSA-N	282.391	2.532	0	50	CFAA	
O=C(CC[C@H]1COc2ccccc2O1)Nc1cccnc1	529323	OQKOGNXNRFFOLT-ZDUSSCGKSA-N	284.315	2.640	0	50	CFAA	
Cc1cc(C)c(OCCNCC2CCN(C)CC2)c(C)c1	32540712	FIHVCVJFGJWAOK-UHFFFAOYSA-N	290.451	2.922	0	50	CFAA	
O=C(Nc1ccnc(OCc2ccccc2)c1)[C@@H]1CCOC1	283138758	BODUOUZBIRJOKB-CQSZACIVSA-N	298.342	2.636	0	50	CFAA	
CN(C)C[C@@H]1CCCC[C@]1(O)c1ccc(Cl)nc1	34399291	XACXTIXNRHOMPK-JSGCOSHPSA-N	268.788	2.674	0	50	CFAA	
O=c1c2c3c(sc2ncn1CCF)CCCCC3	32581783	BLFHESAASNQFNA-UHFFFAOYSA-N	266.341	2.696	0	50	CFAA	
Cc1ccc(-c2nc([C@@H]3CCC(F)(F)C3)no2)nn1	331536875	HKHKEWIGNABZLV-MRVPVSSYSA-N	266.251	2.738	0	50	CFAA	
CC(C)(C)OC(=O)N1CCNc2ccc(C(=O)O)cc21	35572139	JDWRMXHHABPHQB-UHFFFAOYSA-N	278.308	2.552	0	50	CFAA	
CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CC=CCC1	72143866	WNCUMNULTAPNMU-CYBMUJFWSA-N	283.375	2.711	0	50	CFAA	
CCc1ccc([C@H]2CN(CC3CCNCC3)CCO2)cc1	261792195	GFPPJMMMVHEQMO-GOSISDBHSA-N	288.435	2.622	0	50	CFAA	
Cc1ccc(-c2cccnc2)cc1N1C(=O)[C@@H](C)N(C)C1=O	334477351	QAEAMGLBFWTTOJ-GFCCVEGCSA-N	295.342	2.844	0	50	CFAA	
CC[C@@H]1CC[C@H](C)N(C(=O)c2csc(NC(C)=O)n2)C1	334760547	CZUOASNQQVKCAW-GXSJLCMTSA-N	295.408	2.752	0	50	CFAA	
CC(C)[C@H](NC(=O)CCCN1CCCC1)c1ccccn1	73845206	SDYKCRWVGSHXJX-KRWDZBQOSA-N	289.423	2.771	0	50	CFAA	
CC1(C)C[C@H](O)CCN(CCc2ccc(F)c(F)c2)C1	451809875	MYWHKVGQDHTPIA-CYBMUJFWSA-N	283.362	2.990	0	50	CFAA	
CN(C(C1CC1)C1CC1)S(=O)(=O)c1ccsc1	285069490	DZZSLHPRVRGIFK-UHFFFAOYSA-N	271.407	2.557	0	50	CFAA	
CC(C)n1ccc(CN2CC3CC2(C(F)(F)F)C3)n1	459801749	HGMLVNCYZURETN-UHFFFAOYSA-N	273.302	2.991	0	50	CFAA	
O=C(COc1ccccc1F)NCc1cccc(F)c1	45170733	LTZYVXKNSCNUET-UHFFFAOYSA-N	277.270	2.660	0	50	CFAA	
COc1ccccc1Sc1ccc(C(=O)O)nc1	130114415	HASRXHFCMZPJCS-UHFFFAOYSA-N	261.302	2.940	0	50	CFAA	
CCOc1ccc(I)cc1F	40571631	ZVEWRJKZCLDJMI-UHFFFAOYSA-N	266.053	2.829	0	50	CFAA	
O=C([C@@H]1CCCN1c1nccs1)N1C[C@@H]2CCCC[C@@H]21	616724244	GEZMBGQDGJUCOY-AVGNSLFASA-N	291.420	2.513	0	50	CFAA	
CCc1ccc(CN2C[C@@H](C)[C@](O)(C3CCC3)C2)nc1	92062476	CRBRIZXTHSBJRQ-DYVFJYSZSA-N	274.408	2.627	0	50	CFAA	
CCOCc1nc(-c2ccc(F)cc2Cl)n(C)n1	95505182	LHXZLRSHEDKIMT-UHFFFAOYSA-N	269.707	2.811	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)CC2(N)CCC2)C1	237578935	NPNSGIRSSHBXDU-HUUCEWRRSA-N	286.419	2.971	0	50	CFAA	
CCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H]1CC	95882806	UOTCUJGGSUJBJM-GOEBONIOSA-N	261.365	2.949	0	50	CFAA	
Cc1cnc(NC(=O)[C@H]2CCc3cc(F)ccc32)o1	622818094	ZZVMMNHFAHSBCX-LBPRGKRZSA-N	260.268	2.791	0	50	CFAA	
COC(=O)CCCc1nc(-c2cccn2C)cs1	253394977	RDVSBMRHQKFADL-UHFFFAOYSA-N	264.350	2.644	0	50	CFAA	
c1ccc(OCc2nc3nccc(-c4ccco4)n3n2)cc1	253395360	AKDNXOTZFOPUAX-UHFFFAOYSA-N	292.298	2.963	0	50	CFAA	
O=C(c1cc(C2CC2)on1)N1C[C@H]2CCCCC[C@H]21	252538067	MPGQEQQDBHWMQZ-DGCLKSJQSA-N	260.337	2.957	0	50	CFAA	
Cc1cccc(-c2ccc(-c3cc[nH]c(=N)n3)cn2)c1	390822261	LYVZDUPCTWDYNU-UHFFFAOYSA-N	262.316	2.927	0	50	CFAA	
CC(C)Cc1ccc(CN2CCN3C(=O)OC[C@H]3C2)s1	821459949	PSVHNXPBMHCASE-GFCCVEGCSA-N	294.420	2.583	0	50	CFAA	
O=C(CCCc1cn[nH]c1)NCc1cc2ccccc2o1	584898899	GNLBZALTVJHVGV-UHFFFAOYSA-N	283.331	2.795	0	50	CFAA	
CC(C)C[C@H](c1cccnc1)n1cnc2ccncc2c1=O	584888693	ZAYAXCNRLRSBOR-MRXNPFEDSA-N	294.358	2.822	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)N2CCC(C)(C)C2)cc1	1875367931	AQYRRUGPJAZCJE-UHFFFAOYSA-N	272.348	2.683	0	50	CFAA	
Cc1c(Cl)cccc1NC(=O)CCCc1cnn[nH]1	1875261735	MPUNFBYOJHJLSU-UHFFFAOYSA-N	278.743	2.728	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)c1cc(C)nc(C)n1	952869066	HQXPDDNTDNJPCE-UHFFFAOYSA-N	298.390	2.931	0	50	CFAA	
Cc1noc(Cc2ccc(NC(=O)C3[C@@H]4CCC[C@@H]34)cc2)n1	885611952	ISHPEZPDGFZZHV-ZIAGYGMSSA-N	297.358	2.953	0	50	CFAA	
C[C@H](CN1CC(c2cc(CO)on2)C1)c1ccc(F)cc1	888078986	SGBRKSZXAHLDFU-LLVKDONJSA-N	290.338	2.509	0	50	CFAA	
COCCn1cc(CN[C@@H]2CCCC(F)(F)CC2)cn1	1776006722	UJOYYMZMNDSVSP-CYBMUJFWSA-N	287.354	2.587	0	50	CFAA	
O=C(O)[C@H]1CN(C/C=C/c2ccccc2)C[C@@H]1C1CC1	1565530777	XNBKYCCBDLPWCT-YFWHOBGESA-N	271.360	2.742	0	50	CFAA	
O[C@H](CN[C@H]1CCCOc2cc(F)ccc21)c1ccco1	170073233	MUVOVEAYRGTMJS-UONOGXRCSA-N	291.322	2.956	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC([C@H]2CCCCN2)CC1	91303643	BIJMEPSIGYURDY-CYBMUJFWSA-N	268.401	2.776	0	50	CFAA	in-vitro
Cc1n[nH]cc1C1CCN(c2ncccc2F)CC1	557671699	YKEPSCBRKCQLCV-UHFFFAOYSA-N	260.316	2.636	0	50	CFAA	
OCC1(NCc2cc(Br)c(Cl)s2)CC1	191696750	RYUFQSGPGIGLCV-UHFFFAOYSA-N	296.617	2.779	0	50	CFAA	
COC(=O)CCCCN1Cc2ccccc2O[C@H](C)C1	599426283	ATZCIQXSQAHYLM-CYBMUJFWSA-N	277.364	2.613	0	50	CFAA	
CC(C)O[C@@H]1CCN(C(=O)c2c[nH]c(C(F)(F)F)c2)C1	563626780	RGJROFQGMVCEEC-SNVBAGLBSA-N	290.285	2.673	0	50	CFAA	
Cc1nc(N(C)Cc2ncc[nH]2)nc(C)c1CC(C)C	571261678	OXPQQULYCISVQY-UHFFFAOYSA-N	273.384	2.651	0	50	CFAA	
Fc1c[nH]ccc1=N[C@H](Cn1cccn1)c1ccccc1	1529099702	DYQMRGCKJKOVLS-MRXNPFEDSA-N	282.322	2.693	0	50	CFAA	
CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Cl)cc1	50467	ZAAKOWSWOGHNGE-UHFFFAOYSA-N	274.769	2.871	0	50	CFAA	
CN(C[C@H]1CC(=O)N(C(C)(C)C)C1)c1ncccc1Cl	1704302735	CLAXNRWGFWDBHT-LLVKDONJSA-N	295.814	2.818	0	50	CFAA	
CCCc1cnc(NC(=O)[C@@H]2O[C@H](C)C[C@@H]2C)s1	225701720	ZSNHIJDNPYTACR-IQJOONFLSA-N	268.382	2.848	0	50	CFAA	
Cc1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc(C)n1	347706042	KYCHDQAHKGUVDR-UHFFFAOYSA-N	293.729	2.816	0	50	CFAA	
Cc1cc(-c2c(C)nc3n[nH]c(N)c3c2C)c(F)cc1O	1772701962	PXGHDRFWFWIJKN-UHFFFAOYSA-N	286.310	2.977	0	50	CFAA	
CNC(=O)c1ccccc1-c1nc(-c2ccccc2)no1	5575677	WJSPLMRPHFCFCE-UHFFFAOYSA-N	279.299	2.763	0	50	CFAA	
CCCCNC(=O)c1cccc(NC(=O)CCC)c1	12404289	DRCJMULMELLZSU-UHFFFAOYSA-N	262.353	2.955	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1	6667033	NJRONXOELMBCSE-AWEZNQCLSA-N	291.347	2.598	0	50	CFAA	in-vitro
Cc1cccc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2C(=O)O)c1C	262347794	AVAFXCQQKGHJPJ-ZNMIVQPWSA-N	287.359	2.688	0	50	CFAA	
O=C(c1occ2c1CCC2)N1CCc2ccccc2[C@H]1CO	585081990	MIOUUUZMQBGIQH-MRXNPFEDSA-N	297.354	2.500	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3cnsn3)cc2)c1C	812739314	BQMLJTSNOPDSIN-UHFFFAOYSA-N	299.359	2.593	0	50	CFAA	
O=C(c1cc(C2CC2)[nH]n1)N1CCC[C@H](c2ccccn2)C1	816749283	KYSROSQMVACZEA-ZDUSSCGKSA-N	296.374	2.702	0	50	CFAA	
O=C(Nc1cn(-c2ccccc2)nn1)[C@H]1CC=CCC1	1121321649	UERVZHHKSWTHNC-LBPRGKRZSA-N	268.320	2.562	0	50	CFAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccc(OC)cc1	4990096	DDRYYDKWBZOHJS-OAHLLOKOSA-N	277.364	2.613	0	50	CFAA	
CN1CCN(Cc2csc(-c3ccccc3)n2)CC1	22780988	DVMGOHMYQSICJI-UHFFFAOYSA-N	273.405	2.558	0	50	CFAA	
Cn1cc(CN(CCc2ccccc2)C2CC2)cn1	65422644	HUCLMRXEKYPGDD-UHFFFAOYSA-N	255.365	2.627	0	50	CFAA	
CCn1cc(OCc2noc(C3CCCCC3)n2)cn1	191989068	RWSNCUXBDFNAEG-UHFFFAOYSA-N	276.340	2.913	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(N[C@H]2CC[C@H](O)CC2)n1	680375124	PJOPACPNRJLBFF-KYZUINATSA-N	275.274	2.519	0	50	CFAA	
C[C@@H](C(=O)N(C)C)N1CCC2(CCCCCC2)C1	370197466	MGVFVYFKLOHEIJ-ZDUSSCGKSA-N	252.402	2.509	0	50	CFAA	
O=C(O)C[C@@H](NC(=O)c1ccco1)c1cccc(Cl)c1	4686701	PQVWSWVWGFVKEW-LLVKDONJSA-N	293.706	2.879	0	50	CFAA	
C[C@]1(C(=O)O)CCCC[C@H]1NCc1cc(Cl)cnc1O	2325796455	RKIGEGORYKTCHW-RISCZKNCSA-N	298.770	2.564	0	50	CFAA	
Fc1ccc(NC(=S)NC[C@H]2CCCO2)cc1Cl	34615	YVXPGTLCCNTMJN-SECBINFHSA-N	288.775	2.945	0	50	CFAA	
O=C(O)CSc1nc2ccc(Br)cc2o1	190040	FREHPZUELKGFKT-UHFFFAOYSA-N	288.122	2.767	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1CC(=O)N(C)c1ccccc1	234474	CQSTUQBSUVBJIK-UHFFFAOYSA-N	297.280	2.873	0	50	CFAA	
O=C(CNC(=O)c1ccc(Cl)cc1)c1ccccc1	356125	BORILFJYCRQNAD-UHFFFAOYSA-N	273.719	2.953	0	50	CFAA	
CO[C@@]1(c2ccc(Cl)cc2)NC(=O)c2ccccc21	396955	UDOFLZXMYNIXSO-OAHLLOKOSA-N	273.719	2.931	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1F	398325	OLNKCRIJIUDDAR-NXEZZACHSA-N	265.284	2.655	0	50	CFAA	
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	401384	FVZXDKXFEPVJRE-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N	455945	MEYDQTXPLFHAEL-UHFFFAOYSA-N	261.712	2.890	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)NCc1ccco1	475795	RPHDBGIQXMMPEO-CQSZACIVSA-N	259.305	2.753	0	50	CFAA	
OCCNCCCCCCOc1ccc(Cl)cc1	2380024	YARSCPSXPAPWCU-UHFFFAOYSA-N	271.788	2.861	0	50	CFAA	
CSc1ncccc1NC(=O)c1ccc2ccn(C)c2n1	2356150105	MDBRSODUDVSZMS-UHFFFAOYSA-N	298.371	2.943	0	50	CFAA	
O=c1oc2ccccc2n1Cc1nnc(-c2ccccc2)o1	2875634	LREMSAFNVUUPBH-UHFFFAOYSA-N	293.282	2.693	0	50	CFAA	
CC(C)NC[C@@H](O)COc1ccc(C(C)C)cc1	3683901	JSASUZMVCVIJBP-CQSZACIVSA-N	251.370	2.548	0	50	CFAA	
Cc1ccccc1NC(=S)NC(=O)c1ccco1	3878494	GYCLJWGLOYBLMV-UHFFFAOYSA-N	260.318	2.715	0	50	CFAA	
O=C(NC(=O)c1ccccc1)Nc1ccc(Cl)cn1	4840413	AXNKJJRJLSRDLT-UHFFFAOYSA-N	275.695	2.697	0	50	CFAA	
CCc1nnc(NC(=O)Nc2ccccc2OC)s1	6830247	ZLGVEGVDUCGFHL-UHFFFAOYSA-N	278.337	2.753	0	50	CFAA	
CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCCC[C@@H]1O	10543073	HGAIMKSXHQNPOY-OLZOCXBDSA-N	267.756	2.716	0	50	CFAA	
O=C(COc1ccccc1)NCCSc1ccccc1	8772858	UDXJFQPOBGDKKV-UHFFFAOYSA-N	287.384	2.974	0	50	CFAA	
c1cc(CN2CCC[C@H](c3ccn[nH]3)C2)c2c(c1)OCO2	20992247	BVJMONLBXWTBKK-LBPRGKRZSA-N	285.347	2.518	0	50	CFAA	
C/C=C/CC(=O)N(CCO)Cc1ccc(SC)cc1	55369526	XCWLMNHYRZARGI-ONEGZZNKSA-N	279.405	2.696	0	50	CFAA	
N[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H]2C2CCCCC2)C1	227812586	GERNVYCTUDTLBA-RBSFLKMASA-N	264.413	2.685	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N1CCCO[C@@H](C)C1	171276895	JOIOKMKXISNLHX-JTQLQIEISA-N	283.755	2.600	0	50	CFAA	
CCC(CC)(OC)c1noc([C@@H]2CCCCN2C(C)=O)n1	350426244	XFEVQGMNSKPLHE-LBPRGKRZSA-N	295.383	2.805	0	50	CFAA	
NCCc1ccc(C(=O)N2CCC[C@@H]2c2cccnc2)cc1	316078691	ZHLURQXRWKVUBU-QGZVFWFLSA-N	295.386	2.560	0	50	CFAA	
CC(C)N(Cc1cn(C)nn1)[C@H](C)c1ccccc1	428864321	SWOAANNWFIGPDL-CYBMUJFWSA-N	258.369	2.787	0	50	CFAA	
CC(C)[C@H](NCc1cc(F)cc(F)c1)c1ncon1	328594991	HWVZMGLKXXBVJW-LBPRGKRZSA-N	267.279	2.835	0	50	CFAA	
Cc1cccc([C@H](C)NC(=O)N[C@H]2CC23CCOCC3)c1	333041680	AFYKADSQFDJYKJ-ZFWWWQNUSA-N	288.391	2.924	0	50	CFAA	
CC(C)CC1(CNc2ncnc3c2CCNC3)CCC1	67954440	PWUBAISQSXSNBS-UHFFFAOYSA-N	274.412	2.751	0	50	CFAA	
COC[C@@H]1CCN(Cc2cnc(-c3cccs3)nc2)C1	215474562	FDXSNHWMJXYXSS-GFCCVEGCSA-N	289.404	2.673	0	50	CFAA	
Cc1nc2c(C(=O)N(C3CC3)[C@@H](C)C3CC3)ccnc2[nH]1	333307352	URNIFLBOUMIFBQ-VIFPVBQESA-N	284.363	2.669	0	50	CFAA	
Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)CC2(N)CCC2)C1	237574505	NPNSGIRSSHBXDU-GJZGRUSLSA-N	286.419	2.971	0	50	CFAA	
O=C(O)CN1CCC[C@H](CCc2c(F)cccc2F)C1	71748700	ZGPIBDXUWZTGMT-LLVKDONJSA-N	283.318	2.694	0	50	CFAA	
Cn1nc(CC(=O)N[C@H]2CC23CCCC3)c2ccccc21	335538540	FKEBESOZSUCSRS-HNNXBMFYSA-N	283.375	2.565	0	50	CFAA	
Cc1cccc(N2CC[C@@H](C)[C@H](n3ccnc3)C2)n1	157995050	HOWORNQVRLHNIS-TZMCWYRMSA-N	256.353	2.674	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)CO[C@@H](C)CC)C1	131565427	PTEAWKMEPXVNRW-STQMWFEESA-N	273.442	2.936	0	50	CFAA	
COc1cc(Nc2ccnc(OC)c2)cc(OC)c1	1174305232	GJXHNVOTTRBLPL-UHFFFAOYSA-N	260.293	2.851	0	50	CFAA	
CSC1(CNc2ccnc3c2cnn3C)CCC1	287969601	ZNHNPBHGACSRPE-UHFFFAOYSA-N	262.382	2.666	0	50	CFAA	
c1ccc(-c2ccc(CN3CCn4cncc4C3)cc2)nc1	72165995	AMHZVAXOYFPYPJ-UHFFFAOYSA-N	290.370	2.961	0	50	CFAA	
CCCc1cc(C(=O)N(C)[C@@H](C)c2cncs2)n(C)n1	82098356	BJWIMILPEGZBLV-JTQLQIEISA-N	292.408	2.662	0	50	CFAA	
O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCSc2ccncc21	177525853	AEBOZIQWFSEEMU-SRVKXCTJSA-N	272.373	2.733	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)c1cnn(C(C)C)c1	82116355	BWCMCIBQASBKOP-OAHLLOKOSA-N	293.411	2.885	0	50	CFAA	
Cc1noc(C)c1CN(C)C(=O)c1cc(C(C)C)on1	82096491	UFDWQHFRIFOBIP-UHFFFAOYSA-N	277.324	2.675	0	50	CFAA	
CC(C)c1cc(C(=O)N2CC(C)(C)[C@H]2C2CC2)nn1C	291078595	JPIVFDSTLYGZII-CQSZACIVSA-N	275.396	2.804	0	50	CFAA	
Fc1cccc(O[C@@H]2COCC[C@H]2NC2CCCC2)c1	223743175	NGUQTQDOWQDPJJ-HZPDHXFCSA-N	279.355	2.894	0	50	CFAA	
c1ccc(Cn2cccn2)c(CN[C@@H]2CCCSC2)c1	131076924	FDDZUHMNPOMCSL-MRXNPFEDSA-N	287.432	2.917	0	50	CFAA	
CCOCCC(=O)N1CCC[C@@H](c2nccn2C(C)C)C1	95353133	LUEJAAGHENKPMN-CQSZACIVSA-N	293.411	2.597	0	50	CFAA	
O=C(O)c1sc(-c2cnccn2)nc1-c1ccccc1	90750038	ZCNOYYRPSQWYSP-UHFFFAOYSA-N	283.312	2.965	0	50	CFAA	
CN1CCN(Cc2cc(C3CCCCC3)no2)C1=O	95503169	PUUIRRPVMMQODK-UHFFFAOYSA-N	263.341	2.590	0	50	CFAA	
CC(C)[C@H]1COC(=O)N1Cc1cccc(-n2cccn2)c1	95509778	YKIOFTNQNIGCES-OAHLLOKOSA-N	285.347	2.849	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CO)c1ccc(Cl)cc1	95080613	QUURCBFBLHSKLE-LLVKDONJSA-N	271.744	2.898	0	50	CFAA	
Cc1nc(O)cc(-c2ccc([C@@H](C)N(C)C)cc2)n1	426414717	RBMKQMXCFOGKRV-SNVBAGLBSA-N	257.337	2.780	0	50	CFAA	
CCOC(=O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1	144745348	KDAADPYICYRBEM-XYPYZODXSA-N	271.357	2.633	0	50	CFAA	
c1ccc2c(-c3nc([C@@H]4CCOC4)no3)nccc2c1	96130243	OHNHQMSVYLMOMM-LLVKDONJSA-N	267.288	2.789	0	50	CFAA	
CCn1nc(C2CCCC2)nc1-c1cnc2ccnn2c1C	96132782	WTHYHUZBDRNFEF-UHFFFAOYSA-N	296.378	2.974	0	50	CFAA	
NC(=O)[C@@H](NCCCc1cccs1)c1ccc(F)cc1	537651186	CFLWRCXGQMEMPT-AWEZNQCLSA-N	292.379	2.636	0	50	CFAA	
FC(F)c1nnc2ccc(N[C@H]3C[C@H]4CC[C@H]3C4)nn12	269047712	PHGFPQILCHVYAG-CIUDSAMLSA-N	279.294	2.662	0	50	CFAA	
Cc1cc(S(=O)(=O)N2C[C@H]3CCCC[C@H]3C2)c(C)o1	183284899	XTCPOZPZTCCQPA-BETUJISGSA-N	283.393	2.707	0	50	CFAA	
CCc1cc(C[C@H]2CC(=O)N(c3ccccc3)C2)nc(C)n1	252480008	BROCBKYZTXGNCJ-AWEZNQCLSA-N	295.386	2.943	0	50	CFAA	
c1ccc2nc(NCc3noc(C4CC4)n3)cnc2c1	535719708	QMZZGLVXMCJMRX-UHFFFAOYSA-N	267.292	2.502	0	50	CFAA	
O=C(Nc1ccc(-n2ccc(O)n2)cc1)C(C1CC1)C1CC1	629376713	AQUJEQOQUBKZKB-UHFFFAOYSA-N	297.358	2.953	0	50	CFAA	
COc1ccccc1[C@H]1CNCc2ccccc2O1	299787722	XDEKWEBAZDGHJB-MRXNPFEDSA-N	255.317	2.919	0	50	CFAA	
C[C@H](C(=O)NCC1(C(F)(F)F)CCNCC1)C(C)(C)C	725264727	OIALTCFTTZHIEN-SNVBAGLBSA-N	294.361	2.717	0	50	CFAA	
C[C@H](Oc1ccccc1Cl)C(=O)N1CCCC1	1002113	NBFYNYYQPFREJV-JTQLQIEISA-N	253.729	2.730	0	50	CFAA	
O=C(c1cncnc1)N1CCC[C@@H](C2CCCCC2)C1	584900857	NUENMKVTAPRCBY-CQSZACIVSA-N	273.380	2.909	0	50	CFAA	
CO[C@H]1CCN(C2CCN(c3cccc(C)c3C)CC2)C1	670452749	WJQFHMKUOHLAKP-KRWDZBQOSA-N	288.435	2.993	0	50	CFAA	
CNc1nc(CN(C)Cc2nc(C)cs2)cs1	244875018	XLFHAPOPIPMBBZ-UHFFFAOYSA-N	268.411	2.582	0	50	CFAA	
C=CS(=O)(=O)CCN1CC[C@H](C)C[C@H]1c1ccco1	1775994820	HMYHWRMPKWBAQF-STQMWFEESA-N	283.393	2.611	0	50	CFAA	
c1ccc(-n2cnnc2CNC[C@@H]2CC[C@@H]3C[C@H]3C2)cc1	585117825	YFYMOCCZERNGIX-RBSFLKMASA-N	282.391	2.793	0	50	CFAA	
CS[C@@H](C)CCNC(=O)[C@H](O)c1ccccc1Cl	170591189	GLWSJIOQGHQXLA-JOYOIKCWSA-N	287.812	2.631	0	50	CFAA	
COc1ccc(CC(=O)OCc2scnc2C)c(F)c1	170602514	JTHKVPSAKOIHRO-UHFFFAOYSA-N	295.335	2.885	0	50	CFAA	
Cn1cccc1[C@H]1CCCCN1C(=O)CCc1ccncn1	191272714	QUCUYTSCIZVQDT-MRXNPFEDSA-N	298.390	2.502	0	50	CFAA	
COC[C@H](NC(=O)c1ccc[nH]1)c1ccc(Cl)cc1	192572964	PEBAJNROCDLHBA-ZDUSSCGKSA-N	278.739	2.786	0	50	CFAA	
Cc1ccccc1C1(C(=O)NCc2ccc(CN)cc2)CC1	565000663	QNLFURXSEVGKGT-UHFFFAOYSA-N	294.398	2.802	0	50	CFAA	
CO[C@@H](C)c1ccc(-c2cnc3[nH]nnc3c2)cc1	1506421579	QSMKWQDXLSCXGP-VIFPVBQESA-N	254.293	2.727	0	50	CFAA	
CNC(=O)[C@H]1CC[C@H](CNc2ccc(C(C)C)nn2)CC1	1506406839	GPIYUENSLBYMIF-JOCQHMNTSA-N	290.411	2.564	0	50	CFAA	
CC(C)n1cnnc1CN(C)C(=O)[C@H]1C[C@@H]1c1ccccc1	213126116	LMNMCALYORLXAD-CABCVRRESA-N	298.390	2.621	0	50	CFAA	
O=S(=O)(c1cccc2ccccc12)N1CCSC1	1137805	WPKJOTVOEGUKOZ-UHFFFAOYSA-N	279.386	2.535	0	50	CFAA	
O=C(CCc1ccccc1)N1CCC[C@H](c2ccn[nH]2)C1	14996519	AFXICNZLABVJSB-HNNXBMFYSA-N	283.375	2.749	0	50	CFAA	
O[C@](Cc1ccccn1)(c1ccccc1)c1ccncc1	15781551	DZHHQGWIXJULBI-GOSISDBHSA-N	276.339	2.955	0	50	CFAA	
Cc1ccc2nc(C(=O)N(C)Cc3ccsc3)cn2c1	19537781	GNAAYNQPACPYNJ-UHFFFAOYSA-N	285.372	2.976	0	50	CFAA	
O=C(CCNc1ncc(Cl)cn1)Nc1ccccc1	301488480	JJFBPUDFMIJMEA-UHFFFAOYSA-N	276.727	2.571	0	50	CFAA	
C[C@H]1CCO[C@H]1C(=O)N(Cc1ccccn1)C(C)(C)C	225575396	QKHAYYZMFDZRNL-GXTWGEPZSA-N	276.380	2.634	0	50	CFAA	
CCNC(=O)C1(NC(=O)C2CCC(C)(C)CC2)CCCC1	252497726	QOLJGDGIUBGARY-UHFFFAOYSA-N	294.439	2.768	0	50	CFAA	
C[C@@H]1CC[C@H](NCCS(=O)(=O)C(C)(C)C)C[C@H]1C	253369396	CAYRTYGZROLKMR-UPJWGTAASA-N	275.458	2.614	0	50	CFAA	
C[C@@H]1C[C@H](C(=O)NC(C)(C)c2cnn[nH]2)CC(C)(C)C1	585130243	LCNABMOCTRBFCH-MNOVXSKESA-N	278.400	2.618	0	50	CFAA	
COc1ccc(C(=O)NCc2ccccc2)c(OC)c1	29901	SZRMDMHYBFTUOR-UHFFFAOYSA-N	271.316	2.634	0	50	CFAA	
C[C@@H](OC(=O)C1CC1)c1cccc(-n2ccnc2)c1	906191712	MHYMNSKLVQRSMH-LLVKDONJSA-N	256.305	2.887	0	50	CFAA	
C[C@H](O)C1(NC(=O)c2ccc(Cl)c3occc23)CC1	825678093	NQLJZXSSZANNSO-QMMMGPOBSA-N	279.723	2.729	0	50	CFAA	
CCCc1cc(C(=O)N2CCC[C@@H]2CN)sc1C	236898136	PBQYXBISNZUYDL-GFCCVEGCSA-N	266.410	2.572	0	50	CFAA	
CC(C)(CC(=O)O)NCc1ccc(Cl)c(F)c1	582129982	LWBYTQBTVLSEOH-UHFFFAOYSA-N	259.708	2.822	0	50	CFAA	
O=C(CCCN1CCC[C@H](C(=O)O)C1)c1ccc(F)cc1	13729503	UTINUIORGRIRTF-ZDUSSCGKSA-N	293.338	2.585	0	50	CFAA	
Cc1c[nH]c(C(=O)Nc2ccccc2-c2ncc(C)[nH]2)n1	2325863094	VHVWGGKDZXLNRX-UHFFFAOYSA-N	281.319	2.669	0	50	CFAA	
COc1ccccc1C(=O)NC1CC(C)(C)NC(C)(C)C1	178502	VRXQZHMDWSNICM-UHFFFAOYSA-N	290.407	2.734	0	50	CFAA	
COc1cccc(NS(=O)(=O)c2cccc(C)c2)c1	465578	WGITYXKRCUKWPB-UHFFFAOYSA-N	277.345	2.804	0	50	CFAA	
CC1(C)CC(=O)c2cnc(NC3CCCC3)nc2C1	477301	APMVGNPBLZECRV-UHFFFAOYSA-N	259.353	2.986	0	50	CFAA	
COc1cccc(-n2c(S)nnc2-c2ccncc2)c1	610089	JDXKEZGQNGARDU-UHFFFAOYSA-N	284.344	2.627	0	50	CFAA	
Cc1cccc(C[C@H](O)C(Cl)(Cl)Cl)n1	2155982	TWTSKQISZZIJSH-QMMMGPOBSA-N	254.544	2.664	0	50	CFAA	
COc1cccc(-c2noc(-c3ccncc3)n2)c1	2203670	JTGKFZVMOMUPHY-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
O=Cc1c(-c2ccc3c(c2)OCO3)nc2sccn12	2534040	JAJAFBOGWQUJNS-UHFFFAOYSA-N	272.285	2.604	0	50	CFAA	
Nc1ccc(I)cc1C(F)(F)F	2540121	MAJKZNONEQIIGP-UHFFFAOYSA-N	287.022	2.892	0	50	CFAA	in-vitro
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CC(=O)O)O2	3875212	IETSMPQISKAPQX-OAHLLOKOSA-N	264.321	2.876	0	50	CFAA	
COc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1OC	6665439	FDHBZTIGKGJGPF-UHFFFAOYSA-N	273.210	2.564	0	50	CFAA	
CC(C)Oc1ccc([C@@H](C(=O)O)N2CCSCC2)cc1	55386416	IDOSNIPTBHHIMQ-AWEZNQCLSA-N	295.404	2.648	0	50	CFAA	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	100201199	FHFDNSMSVKYGND-DARAHFNDSA-N	295.338	2.591	0	50	CFAA	
Cc1ccsc1-c1nc(CN2CC[C@@H](CN)C2)c(C)o1	67854938	RUDQUWCSITUHTD-LBPRGKRZSA-N	291.420	2.801	0	50	CFAA	
Cc1cccc2c(C(=O)N3C[C@H](O)CC[C@H]3C)coc12	424895886	SNALKCJOHQFDAW-VXGBXAGGSA-N	273.332	2.727	0	50	CFAA	
CCC[C@H]1COCCN1Cc1cc(F)c(O)c(OC)c1	67820332	BVRKTZLRRRYBOT-LBPRGKRZSA-N	283.343	2.541	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NCCCn1ccnc1	233985566	ATQCPKJYYGGPLX-QWHCGFSZSA-N	253.415	2.537	0	50	CFAA	
CC[C@@H](NCC1(C)CCC1)c1cccc(S(N)(=O)=O)c1	283683550	GDTDVOULAUSEPZ-CQSZACIVSA-N	296.436	2.565	0	50	CFAA	
CCC[C@]1(CO)CCN(C(=O)c2cccnc2C2CC2)C1	330216352	HRZZHLOEGREYRM-KRWDZBQOSA-N	288.391	2.584	0	50	CFAA	
CCCN(CCC)c1cc(S(=O)(=O)O)ccc1OC	34744283	RJPSRICWXREMFJ-UHFFFAOYSA-N	287.381	2.568	0	50	CFAA	
C[C@@H]1CN(C(=O)/C=C/c2ccccc2Cl)C[C@@H](C)N1	153635790	YEXOGRIHENIDLO-IDDPWSFUSA-N	278.783	2.562	0	50	CFAA	
O=C1CN(Cc2ccc(Cl)o2)CCN1c1ccccc1	215829145	MCDLQEANSCXBME-UHFFFAOYSA-N	290.750	2.782	0	50	CFAA	
C[C@@H](Nc1cn(C)nc1-c1ccccn1)C1CCOCC1	369865783	UQOZFNCUBPSHNX-GFCCVEGCSA-N	286.379	2.709	0	50	CFAA	
CC(=O)NCCn1ccnc1-c1c(C)ccc2ncccc12	71681437	KFTGFOIZEUULRT-UHFFFAOYSA-N	294.358	2.543	0	50	CFAA	
Cn1cc(-c2cc(O)cc(Br)c2)cn1	218548712	MWVPZRJSBOSPPE-UHFFFAOYSA-N	253.099	2.555	0	50	CFAA	
CN(Cc1ccc(Cl)cc1F)c1ccn(C)n1	285171963	VCRIEEMCJTYSKD-UHFFFAOYSA-N	253.708	2.849	0	50	CFAA	
CCOC(=O)c1c(C)n(CCc2ccccc2)c(C)cc1=O	72446950	VXSKWXYBNICAPA-UHFFFAOYSA-N	299.370	2.885	0	50	CFAA	
CCC(=O)Nc1cc(NC(=O)c2cccnc2)ccc1C	36567189	WADJFMRUSSELOH-UHFFFAOYSA-N	283.331	2.991	0	50	CFAA	
CC(C)c1cc(N(C)C[C@H]2CCCCO2)n2nccc2n1	72409992	AXGJHSDXBZOJEZ-CYBMUJFWSA-N	288.395	2.858	0	50	CFAA	
Cc1csc([C@@H]2CCCCN2C(=O)CC2(O)CCC2)n1	336242833	AOXBSQGNLNDAIW-LBPRGKRZSA-N	294.420	2.810	0	50	CFAA	
C[C@H](SCC(=O)N(C)Cc1ccco1)c1cnccn1	242155934	WULDTFYABMFFQW-NSHDSACASA-N	291.376	2.522	0	50	CFAA	
C[C@@H](C(=O)Nc1nccs1)N1CCc2ccccc2C1	36245430	SVKGQZJYXVOXFK-NSHDSACASA-N	287.388	2.528	0	50	CFAA	
CO[C@H](C)c1noc(Cn2cnc3cc(C)c(C)cc32)n1	177540300	MJIMHWCFXPHSDW-LLVKDONJSA-N	286.335	2.792	0	50	CFAA	
Cc1ccn2c(F)c(C(=O)NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc2c1	426534007	GQADGCRPPHVBHN-AGIUHOORSA-N	299.349	2.724	0	50	CFAA	
CN(C)c1nc(-c2ccc(C(F)(F)F)cc2)nn1C	426444606	NTAAVLRTJKUBLT-UHFFFAOYSA-N	270.258	2.567	0	50	CFAA	
CCc1nc([C@@H]2CN3CCC[C@H]3CO2)sc1C	335369609	DANSFLODBXBXOK-JQWIXIFHSA-N	252.383	2.550	0	50	CFAA	
COC(=O)c1ccc(Oc2ccc(CO)cc2)cc1	146664766	JWXMZGZHOKHQFO-UHFFFAOYSA-N	258.273	2.758	0	50	CFAA	
CCCc1cc(C(=O)N2CC[C@@H]2c2cccc(OC)c2)[nH]n1	91907198	CTADOWVXGLOVGB-MRXNPFEDSA-N	299.374	2.958	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccccc2N(C)C)nc1	97294896	BKIVAMUUVOLRQN-UHFFFAOYSA-N	269.348	2.516	0	50	CFAA	
CC(C)Cc1ccc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3)s1	97594704	JLFRSDRULAPRSG-OLZOCXBDSA-N	292.448	2.657	0	50	CFAA	
COc1cccc(OCCN2CC[C@](C)(O)C(C)(C)C2)c1	91587183	QCOOWHHSZKRMDG-KRWDZBQOSA-N	293.407	2.557	0	50	CFAA	
Cc1cccc(C2(CN[C@H](C)C(N)=O)CCCCC2)c1	183036639	ZFJCBVBREVELBL-CQSZACIVSA-N	274.408	2.660	0	50	CFAA	
Cc1ccc(Cn2c[n+](CCc3ccccc3)cn2)cc1	252509949	YYYNSBXCZYRGTA-UHFFFAOYSA-N	278.379	2.770	0	50	CFAA	
O=C(NOCc1ccc(F)cc1)NC1CCCCC1	183957652	XETFJLISFFDMNB-UHFFFAOYSA-N	266.316	2.889	0	50	CFAA	
Cc1ncc(Cc2ccccc2)c([C@H]2CCCNC2)n1	299782884	XVKJXDOUEHYDCI-HNNXBMFYSA-N	267.376	2.843	0	50	CFAA	
COCc1nc(-c2ccc(N3CCCCC3)cc2)n[nH]1	670442987	RBSDRDMOUIRBHT-UHFFFAOYSA-N	272.352	2.608	0	50	CFAA	
CC[C@H](O)Cn1nc(-c2ccccc2)nc1C1CCC1	670461047	CMWWKUBIXRBDIS-AWEZNQCLSA-N	271.364	2.984	0	50	CFAA	
C=CC(=O)N(Cc1ccns1)c1cnn(CC(C)C)c1	1875374499	TXIRKKHGIMSBQJ-UHFFFAOYSA-N	290.392	2.715	0	50	CFAA	
O=C(Nc1ncc(C2(O)CCC2)s1)c1ccccc1	1875278700	WRNPWWDTAHDNEJ-UHFFFAOYSA-N	274.345	2.767	0	50	CFAA	
c1cncc(-c2noc(CN3CCC[C@H]3C3CCC3)n2)c1	1875254517	XZFYVLXFPKOZMZ-AWEZNQCLSA-N	284.363	2.896	0	50	CFAA	
O[C@@H]1CN(Cc2ccc(-c3ccccc3F)o2)C[C@H]1F	952868336	KQIVBPFPIBNPCW-ZIAGYGMSSA-N	279.286	2.600	0	50	CFAA	
Cn1ccnc1CCN1CCC(OCc2ccccc2)CC1	1506421157	YUNXCKNCMJFOIN-UHFFFAOYSA-N	299.418	2.644	0	50	CFAA	
CCc1cc(C(=O)N[C@H]2CCc3ccccc3C2)no1	887719355	MJHKLIAXPHGKMM-ZDUSSCGKSA-N	270.332	2.524	0	50	CFAA	
CC(=O)N1CCC[C@H](CNc2ccc(Cl)c(C)n2)C1	1157953695	GJVVOUBXPYJIMB-GFCCVEGCSA-N	281.787	2.714	0	50	CFAA	
C[C@H](N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1cncc(F)c1	134793685	OGOYOIRALYDIKH-HPEDKQMDSA-N	276.355	2.829	0	50	CFAA	
COC[C@]1(C)CCN(C(=O)c2c[nH]c3cccc(F)c23)C1	1363034425	WDHNKBWLNIIXSO-MRXNPFEDSA-N	290.338	2.806	0	50	CFAA	
CN(Cc1ncon1)C(=O)c1ccc(C(C)(C)C)cc1	272119102	PURWKYAGZBKUGZ-UHFFFAOYSA-N	273.336	2.639	0	50	CFAA	
CCOC(=O)[C@H](C)[C@H](C)NCCCOc1ccc(F)cc1	170595539	MUJXQGJJZWUKBN-OLZOCXBDSA-N	297.370	2.772	0	50	CFAA	
CC/C=C(\C)C(=O)N1CC[C@]2(CC(=O)c3ccccc3O2)C1	585087184	FEJWENHWVUGLDL-LGWVBRRBSA-N	299.370	2.979	0	50	CFAA	
CC(C)(N)c1nocc1C(=O)NCC[C@H]1CCCC1(C)C	638451969	OUQVBNPQMAQKLK-LLVKDONJSA-N	293.411	2.815	0	50	CFAA	
Cc1ccc(-c2nnc(N(C)[C@H]3CCSC3)n2C)s1	225688145	XRRYRJBYTOUWDS-JTQLQIEISA-N	294.449	2.794	0	50	CFAA	
COc1ccc2c(c1NC(=O)COc1cccnc1)CCC2	682960870	MOEQCASBNAFDFM-UHFFFAOYSA-N	298.342	2.596	0	50	CFAA	
C[C@H](NC(=O)Nc1ccnn1C(C)(C)C)c1ccccn1	190487951	XHNMCZLIFNLIGC-NSHDSACASA-N	287.367	2.916	0	50	CFAA	
CCc1ccc(CCN2C[C@H](OC)C[C@H]2c2ncc[nH]2)cc1	643857937	LOQIXTSTRKKTAZ-SJORKVTESA-N	299.418	2.977	0	50	CFAA	
CC1(C)CCN1C(=O)CCc1nc(-c2cccs2)no1	569174616	QPZMZTWLOSQWNP-UHFFFAOYSA-N	291.376	2.742	0	50	CFAA	
Cn1nc(CN2CCC(c3cn[nH]c3)CC2)c2ccccc21	769003846	KJXSKJXSPWUOHY-UHFFFAOYSA-N	295.390	2.676	0	50	CFAA	
O=C(/C=C/c1ccccc1)N[C@H](O)C(Cl)(Cl)Cl	283976	HHBQQDDALDBXDX-VQCYPWCPSA-N	294.565	2.505	0	50	CFAA	
c1cn(C[C@@H]2C[C@@H]3CC[C@H]2O3)c(-c2cncs2)n1	1875249476	VJQVIWZGWKWBDQ-GARJFASQSA-N	261.350	2.574	0	50	CFAA	
Cn1nc(NCc2ccc3c(c2)CCO3)cc1C(F)(F)F	1615571795	PUKXOESWSXGXAD-UHFFFAOYSA-N	297.280	2.986	0	50	CFAA	
FC(F)(F)c1cc(Cl)nc(N2CCOCC2)c1	20358040	FTQNSIJQBWBVQM-UHFFFAOYSA-N	266.650	2.590	0	50	CFAA	in-vitro
CCOC(=O)c1ccc(C)c(I)c1	28278548	KMIVUJKEQAPRIH-UHFFFAOYSA-N	290.100	2.776	0	50	CFAA	in-vitro
C[C@]12C[C@H]1CN(C(=O)Cn1ccc3ccccc31)C2	1772815073	CVMRTVYVGXLRNQ-XJKSGUPXSA-N	254.333	2.510	0	50	CFAA	
Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1	13626688	LYGPHFPKYVJAOO-UHFFFAOYSA-N	282.343	2.949	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)Cc1cccc(Cl)c1	16577690	ZMCMHMNFZWBNCH-SECBINFHSA-N	261.774	2.558	0	50	CFAA	
CCCN1CCC(NC(=O)c2ccc(CC)s2)CC1	16604300	LHJPLJCURXBQPF-UHFFFAOYSA-N	280.437	2.915	0	50	CFAA	
CCN1CCC(NC(=O)c2ccc(Cl)s2)CC1	16604468	BWBYVBBLVLLKOO-UHFFFAOYSA-N	272.801	2.616	0	50	CFAA	
O=C1C[C@@H](Nc2ccc(F)cc2)C(=O)N1c1ccccc1	18202359	FYWZSTCWUDJOCD-CQSZACIVSA-N	284.290	2.570	0	50	CFAA	
COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@H]3NCC2	19550899	KUECBJOPWMRHEX-CQSZACIVSA-N	297.354	2.819	0	50	CFAA	biogenic,in-vitro
CC[C@H](Sc1nc(O)cc(-c2ccccc2)n1)C(=O)O	8666680	ZQGHKROKTTUQHF-NSHDSACASA-N	290.344	2.805	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@]2(C)Cc2ccccc2)nn1C	334762852	OEFIXHILLWHPRT-SFHVURJKSA-N	297.402	2.966	0	50	CFAA	
CCOC(=O)Cc1cccc(C(=O)c2ccccc2)c1N	26380758	XQGLNUVQVKZRRR-UHFFFAOYSA-N	283.327	2.605	0	50	CFAA	in-vitro
CCn1cnc2c(NCc3ccc(F)c(C)c3)ncnc21	264693747	ZYGJCXZRJBFUNL-UHFFFAOYSA-N	285.326	2.906	0	50	CFAA	
O=C(CCSc1ccccc1)OCc1cnsn1	848683653	WSMXYJUGTZZUKN-UHFFFAOYSA-N	280.374	2.764	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)N2C[C@H]3CC[C@H]2[C@@H](C(=O)O)C3)CC1	566506133	YMZVARHXHQMGTB-PEDHHIEDSA-N	279.380	2.524	0	50	CFAA	
O=C(NCCc1ccco1)c1cnc(O)c2ccsc12	2325824456	BKFJZWJBGPGNFC-UHFFFAOYSA-N	288.328	2.567	0	50	CFAA	
O=C(NC(=S)NCc1ccco1)c1ccccc1Cl	63539	JFIXHGQGZHFRRN-UHFFFAOYSA-N	294.763	2.738	0	50	CFAA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2)NC(=O)N1C	178962	BSGIBTPEGPMHIV-CQSZACIVSA-N	288.347	2.608	0	50	CFAA	
Cc1ccc(OCC(=O)Nc2ccccc2O)cc1	260929	OLRWVHLEQMEIKX-UHFFFAOYSA-N	257.289	2.718	0	50	CFAA	
COc1cc(I)c(C)c(C)c1OC	400339	ITOMHCJOKAMGHW-UHFFFAOYSA-N	292.116	2.925	0	50	CFAA	
CCCC(CCC)C(=O)Nc1ccc2c(c1)C(=O)NC2=O	614061	GOYMZGZCVDIWEL-UHFFFAOYSA-N	288.347	2.725	0	50	CFAA	
CCc1ccc(N2C[C@H](C(=O)N[C@@H](C)CC)CC2=O)cc1	800639	VJDMRAQUGZTGMN-GXTWGEPZSA-N	288.391	2.517	0	50	CFAA	
CC(C)(C)OC(=O)n1ncc2cc(C(=O)O)ccc21	1436030	LGQRJONGMRONKR-UHFFFAOYSA-N	262.265	2.518	0	50	CFAA	
CCNC(=O)c1sc(=S)n(-c2ccccc2)c1N	1477082	RSILJTSUZQWSOU-UHFFFAOYSA-N	279.390	2.600	0	50	CFAA	
O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CC1	1926453	NYDWUASPHPZQQB-UHFFFAOYSA-N	294.354	2.965	0	50	CFAA	
O=Cc1c(-c2ccc(Cl)cc2)nc2ncccn12	2533990	LNUYRKFYGCLLJO-UHFFFAOYSA-N	257.680	2.862	0	50	CFAA	
C[C@H](O)CNCCOc1cccc(Oc2ccccc2)c1	2880216	PXGNBLIXBYCABN-AWEZNQCLSA-N	287.359	2.828	0	50	CFAA	
Cc1nnc(NC(=O)CSc2ccc(F)cc2)s1	4841842	DALJVMUJFLUISV-UHFFFAOYSA-N	283.353	2.716	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cn1	6742037	NXIHZQWVIKXYGU-UWVGGRQHSA-N	282.727	2.565	0	50	CFAA	
O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12	100123643	BBERZJLEIXBTKK-UHFFFAOYSA-N	261.284	2.843	0	50	CFAA	
C[C@@H]1CN(Cc2nccs2)c2ccccc2NC1=O	135203031	PKBQHUQZVXGDHN-SNVBAGLBSA-N	273.361	2.738	0	50	CFAA	
Fc1ccc(OCCCCCN2CCOCC2)cc1	23634412	IHJMUKBYPQUUEK-UHFFFAOYSA-N	267.344	2.707	0	50	CFAA	
CNc1cc(C(=O)N2CC[C@@H]2c2cccc(OC)c2)ccn1	65371627	ZFFNJRCFNGOAMF-OAHLLOKOSA-N	297.358	2.719	0	50	CFAA	
CC(C)(C)c1n[nH]cc1/C=C/c1nc2cnccc2c(=O)[nH]1	151498888	RPBPFWFHCFTMFE-SNAWJCMRSA-N	295.346	2.509	0	50	CFAA	
C[C@H](CN1CCOCC1)Oc1ccc2ccccc2c1	25757549	FUXADDUUYNYVON-CQSZACIVSA-N	271.360	2.939	0	50	CFAA	
CCN(Cc1cncnc1)Cc1ccc2[nH]ccc2c1	252507286	WFZHPXCAQHNOOV-UHFFFAOYSA-N	266.348	2.980	0	50	CFAA	
O=C(Nc1cn[nH]c1)Nc1nc(C2CCC2)cs1	282973609	JOFHRKCXSKGHPT-UHFFFAOYSA-N	263.326	2.778	0	50	CFAA	
Cc1cncc(CNC(=O)c2cccc(Cl)c2)c1	124437786	AMRJECFHKOPIPJ-UHFFFAOYSA-N	260.724	2.973	0	50	CFAA	
CCN1CCC[C@H](NCC2CCN(C3CCCC3)CC2)C1	65381894	WCOBHBJVUXGATQ-KRWDZBQOSA-N	293.499	2.715	0	50	CFAA	
C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1	5626	KSMAGQUYOIHWFS-SSDOTTSWSA-N	259.136	2.762	0	50	CFAA	biogenic,world
COc1cccc(OC)c1-c1noc(-c2ccc[nH]2)n1	32516114	HWNAAWKCDIXAHM-UHFFFAOYSA-N	271.276	2.749	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@H](C)[C@@H](O)CC)C1	863948440	SAMONCWYFOLBIQ-UPJWGTAASA-N	273.442	2.528	0	50	CFAA	
OCCNCc1ccc(Oc2cccc(F)c2)cc1	443990266	NJVMTRCIPVNXNQ-UHFFFAOYSA-N	261.296	2.700	0	50	CFAA	
COc1ccc(Cl)cc1CNCCCn1ccnc1	35268957	VNFNYGIFQYBDFH-UHFFFAOYSA-N	279.771	2.725	0	50	CFAA	
CC(=O)O[C@@H](C(=O)Nc1ccccc1)c1ccccc1	39223290	BKROZNGAOIQVQX-OAHLLOKOSA-N	269.300	2.930	0	50	CFAA	
Cn1nncc1CN1CCCC[C@@H]1c1nc2ccccc2o1	374283702	OSEYXMGAEGIZGD-CQSZACIVSA-N	297.362	2.684	0	50	CFAA	
Cc1nccnc1NC[C@@H]1CCN(Cc2ccccc2)C1	32513715	ZPYAUBXLCOFVBN-INIZCTEOSA-N	282.391	2.719	0	50	CFAA	
CCn1cc(CNc2ccc(C(F)(F)F)cn2)cn1	286443439	RLGOFDVMRRUQFA-UHFFFAOYSA-N	270.258	2.929	0	50	CFAA	
CCC[C@@H](CC(=O)O)NC(=O)c1ccc2ncccc2c1	135745810	UEHPTYTWDCFYML-ZDUSSCGKSA-N	286.331	2.608	0	50	CFAA	
C[C@@]1(CNC(=O)[C@@H]2[C@H]3CCC[C@H]32)OCCc2sccc21	291569609	OGVPACKGGJHJJF-CIGZNWKYSA-N	291.416	2.698	0	50	CFAA	
CC(C)n1ccc(C(=O)NCCCC(C)(F)F)n1	295486490	JBFDRKQYPWJQNA-UHFFFAOYSA-N	259.300	2.629	0	50	CFAA	
CCCn1nc(-c2ccncc2)nc1C1(COC)CCC1	96136671	RBSIRXMFVFYCHF-UHFFFAOYSA-N	286.379	2.818	0	50	CFAA	
COC(=O)Cc1cccc(-c2ccc(C(=O)N(C)C)cc2)c1	97757021	BGWWLGLTZZCZST-UHFFFAOYSA-N	297.354	2.771	0	50	CFAA	
C[Si](C)(C)C1=C([N+](=O)[O-])[C@H]2C[C@H]1[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1	257359072	YFBDGYMNGLITOL-VLKYWZFJSA-N	289.407	2.758	0	50	CFAA	
CCn1cnc(NC(=O)CSc2ccc(Cl)cc2)n1	1940195850	QZLHFAVJNYWWBN-UHFFFAOYSA-N	296.783	2.682	0	50	CFAA	
COc1ccc(-c2[nH]c3ccccc3c(=O)c2O)cc1OC	390822954	OEJSAKBNPKQUFK-UHFFFAOYSA-N	297.310	2.918	0	50	CFAA	
CC[C@@H](C(=O)N(CC)C1CCCCC1)N(C)CC	822542433	JUAOCSPETZLVIA-AWEZNQCLSA-N	254.418	2.898	0	50	CFAA	
CNc1ccnc(NCC2(N3CCCCC3)CCCC2)n1	824084029	XLFLBWHEFUPVRG-UHFFFAOYSA-N	289.427	2.729	0	50	CFAA	
C[C@@H](C(=O)O)N(Cc1ccc(F)cc1)Cc1ccco1	1875258968	VBTITIXHIFOTHB-NSHDSACASA-N	277.295	2.894	0	50	CFAA	
C[C@H](O)c1nc(-c2cccc(CN3CCCCC3)c2)no1	1875276357	NOPHHFCURVWTLO-LBPRGKRZSA-N	287.363	2.776	0	50	CFAA	
C=CC(=O)N[C@H](CCN1CCCCC1)c1ccccc1	1875376171	NUPWSSZWPDKLTJ-MRXNPFEDSA-N	272.392	2.906	0	50	CFAA	
C[C@@H](CC[C@H]1CC1(Cl)Cl)NCCn1ccnc1	888098222	DIQDWIMYXSMTPD-QWRGUYRKSA-N	276.211	2.835	0	50	CFAA	
C=CC(=O)NCc1ccc(OC)cc1C(F)(F)F	1346081482	DSMVWJZGYCSHAP-UHFFFAOYSA-N	259.227	2.516	0	50	CFAA	
Oc1ccc(CN(CCN2C[C@@H]3CC[C@H]2C3)C2CC2)cc1	1565513784	GPQJTWJGTUIDGJ-WBVHZDCISA-N	286.419	2.841	0	50	CFAA	
C[C@](O)(CC(=O)N1CCc2ccccc2C1)c1ccccc1	272657496	MCXOCSKJJCPTHS-IBGZPJMESA-N	295.382	2.869	0	50	CFAA	
CCC(CC)[C@@H]1C[C@@H](NC(=O)c2ccncc2)CCO1	170592872	ATCRMCDXAZNWND-GJZGRUSLSA-N	276.380	2.795	0	50	CFAA	
c1ccc2c(c1)C[C@@H]2CNCc1cccc2cn[nH]c12	170656636	NYADOPWVFXKGQD-OAHLLOKOSA-N	263.344	2.992	0	50	CFAA	
OC[C@]1(NCc2ccsc2)CCc2ccccc21	305125125	CPNUPIUHTXKSTM-OAHLLOKOSA-N	259.374	2.672	0	50	CFAA	
Cc1occc1[S@](=O)CC(=O)N[C@H](C)c1cccs1	189633692	UMNPLJIHSAFGMK-AYLIAGHASA-N	297.401	2.635	0	50	CFAA	
Cc1cccc(C)c1C(=O)N(C)C[C@@H]1CCn2ccnc2C1	681904620	WBUGXGHEIVNKSG-OAHLLOKOSA-N	297.402	2.835	0	50	CFAA	
CCN(Cc1nc(C(C)C)no1)C(=O)c1ccn(C)c1C	1506418278	RVVPBEJPCORGEP-UHFFFAOYSA-N	290.367	2.502	0	50	CFAA	
Fc1c[nH]ccc1=NCC1(N2CCCCC2)CCCC1	1529111350	VQAMWDCIHRSBIP-UHFFFAOYSA-N	277.387	2.853	0	50	CFAA	
CC(=O)Nc1ccc(CN[C@@H]2CC[C@H]3CC[C@H]2C3)cn1	1616037160	GELYARQKHQBIOP-VHDGCEQUSA-N	273.380	2.708	0	50	CFAA	
CC(C)c1cccc(Nc2cc(S(C)(=O)=O)ncn2)c1	1875353917	KQRMTGJABNNIDH-UHFFFAOYSA-N	291.376	2.747	0	50	CFAA	
CCC[C@](C)(NC(=O)[C@H]1C[C@H]1c1ccccc1)C(=O)O	251301554	JAPWGNDFHUGOKF-XEZPLFJOSA-N	275.348	2.550	0	50	CFAA	
CC(C)Oc1ccc(C(=O)O)cc1Br	12137035	NRSJYUSYBNFGAK-UHFFFAOYSA-N	259.099	2.935	0	50	CFAA	
Cc1ccc(C(=O)NC2CCN(C(C)C)CC2)cc1C	13019588	UHXQRVLQBVYLII-UHFFFAOYSA-N	274.408	2.906	0	50	CFAA	
CNC(=O)C[C@H](c1ccccc1)c1ccc2c(c1)OCO2	15069455	OAHLTPGIUKFVNY-CQSZACIVSA-N	283.327	2.683	0	50	CFAA	
Cc1ccc(N2C[C@H](C(=O)NC(C)(C)C)CC2=O)c(C)c1	15465366	RILFBFOKXFJMGB-CYBMUJFWSA-N	288.391	2.571	0	50	CFAA	
Cc1c[nH]c(-c2nc(-c3ccc(F)c(F)c3)no2)n1	19836303	OCHKVNPXDMNQDL-UHFFFAOYSA-N	262.219	2.713	0	50	CFAA	
c1c[nH]c(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)n1	1857676718	LHYVKCLNOWIOAK-LSDHHAIUSA-N	299.422	2.928	0	50	CFAA	
CCC(CC)C(=O)NCCc1ccc(OC)c(OC)c1	453127	MMXICJHVAIKUKX-UHFFFAOYSA-N	279.380	2.799	0	50	CFAA	
c1cncc(CNCCc2c[nH]c3ccccc23)c1	2573293	CXRBEIYAJRAXGL-UHFFFAOYSA-N	251.333	2.895	0	50	CFAA	in-vitro
O=C1CCc2cc(OC[C@H](O)Cc3ccccc3)ccc2N1	131663137	WDGKBFAJXZGWQL-OAHLLOKOSA-N	297.354	2.554	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccnc(Br)c1	30677893	RCAILCHNJCUBJA-UHFFFAOYSA-N	287.157	2.869	0	50	CFAA	in-vitro
Cc1cc(N[C@@H](C)C2CCOCC2)cc(C(=O)O)c1	905753095	IDOOPDLYADBLPX-NSHDSACASA-N	263.337	2.920	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	6699153	XOJNGFNJUPJPNF-NEPJUHHUSA-N	277.295	2.740	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC[C@H](c2nc(C)c(C)s2)C1	262338533	FXKHHKLFMXRROQ-RYUDHWBXSA-N	282.409	2.803	0	50	CFAA	
CC[C@H](C)[C@@H](NC(=O)N(CC)c1ccccc1)C(=O)O	40549770	QGEGEAIGXMISBN-WCQYABFASA-N	278.352	2.722	0	50	CFAA	
COc1ccc(CCC(=O)Nc2cccc3nonc23)cc1	4743813	XIAJRKWHYXXCPY-UHFFFAOYSA-N	297.314	2.803	0	50	CFAA	
CC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1	72658	PKQGFWLOSGZMKR-UHFFFAOYSA-N	251.289	2.960	0	50	CFAA	
COc1ccccc1C(=O)[C@@H](O)c1ccccc1OC	86600	CKZXADVHFFKWKQ-HNNXBMFYSA-N	272.300	2.620	0	50	CFAA	biogenic
Cc1cnc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)s1	109291	IIENKKXWWBLWRR-LKFCYVNXSA-N	296.392	2.917	0	50	CFAA	
COc1ccc(O[C@H](C)C(=O)NCCc2ccccc2)cc1	119690	CZHWVBUATMVAKS-CQSZACIVSA-N	299.370	2.821	0	50	CFAA	
COC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C)n2n1	226831	SCCLTAPBJANLGR-UHFFFAOYSA-N	285.278	2.630	0	50	CFAA	
Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1	309810	MNBURZVTYWTTMT-UHFFFAOYSA-N	278.377	2.662	0	50	CFAA	
CCc1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1	859566	RQZQEPRLCMLBLK-UHFFFAOYSA-N	299.370	2.953	0	50	CFAA	
COc1ccc(Cc2nn3c(C(C)C)nnc3s2)cc1	2221359	OVLOIGNGWWEBHD-UHFFFAOYSA-N	288.376	2.909	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2cnc3c(c2)CCCC3)CC1	2356145076	ZMWOYWYSIHIBKX-SHTZXODSSA-N	288.391	2.648	0	50	CFAA	
Cc1cnnc(Nc2cccc(N3CCN(C)C3=O)c2)c1C	2356159505	DOTCZZRKCQIDDS-UHFFFAOYSA-N	297.362	2.709	0	50	CFAA	
CC[C@H](C)OC(=O)COc1ccc2c(C)cc(=O)oc2c1	4341565	GORLENWKLDJREZ-NSHDSACASA-N	290.315	2.822	0	50	CFAA	
OC[C@H]1CCCN1Cc1ccccc1C(F)(F)F	4986329	BWRHLVGKMYKFLO-LLVKDONJSA-N	259.271	2.662	0	50	CFAA	
C[C@H](NC(=O)Nc1ccccc1F)[C@H]1CCCO1	6729983	SYZPWLXGRNTCHD-JOYOIKCWSA-N	252.289	2.515	0	50	CFAA	
CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccccc1	9280547	BLTJXHMXPMPPBX-HUUCEWRRSA-N	281.311	2.682	0	50	CFAA	
Cc1nn(CC(=O)NCCc2ccccc2)c(C)c1Cl	4745710	XAOPWJVXLGZEHB-UHFFFAOYSA-N	291.782	2.512	0	50	CFAA	
CC[C@@H](C)N(C)C(=O)c1cc(COc2ccccc2)[nH]n1	67740925	JCQMKSUZPUFQMA-GFCCVEGCSA-N	287.363	2.859	0	50	CFAA	
COc1cc(-c2cccc3ncccc23)nc(OC)n1	20598551	BJSRNZGAKNORLM-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
COc1cccc([C@@H]2CCN(CC(F)F)C2)c1OC	65398506	BOIMODNAKXVMDL-SNVBAGLBSA-N	271.307	2.758	0	50	CFAA	
Cc1nc(CN(C)c2nccc(C(F)(F)F)n2)cs1	65202587	ZHGAEUYJXFLPOP-UHFFFAOYSA-N	288.298	2.897	0	50	CFAA	
CC(C)CN1CC[C@H](CNC(=O)c2ncoc2C(C)C)C1	67674456	GVYMHGNMQFPTSQ-CYBMUJFWSA-N	293.411	2.506	0	50	CFAA	
COC(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	67677198	CJLYYJHJRUTUIO-JKSUJKDBSA-N	285.343	2.756	0	50	CFAA	
Cc1nc(CC(=O)c2c(C)cc(O)cc2O)cs1	138750	ZUYKDMHNQSQJCA-UHFFFAOYSA-N	263.318	2.597	0	50	CFAA	
O=C(NCCN1CCCc2ccccc21)[C@@H]1C[C@@H]2C=C[C@H]1C2	67677024	DQUIEUONWGPBEC-HYVNUMGLSA-N	296.414	2.768	0	50	CFAA	
CC[C@@H](C)[C@@H](CC(=O)O)N1Cc2ccccc2C1=O	2513401	LGTRRJUETOWDJI-ZWNOBZJWSA-N	261.321	2.532	0	50	CFAA	
Cc1nc(-c2ccc(CCC(=O)O)cc2)c2c(C)noc2n1	216547953	IBSPRBPSZBZAFE-UHFFFAOYSA-N	297.314	2.919	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccnc2)C1	76699038	MOTNVXIEFYOCNN-GFCCVEGCSA-N	263.341	2.503	0	50	CFAA	
Cc1ccc(F)c(CN2C[C@@H](C)[C@H](C(=N)O)C2)c1	334270214	FEWVGEIULFKZGV-ZYHUDNBSSA-N	250.317	2.737	0	50	CFAA	
CC(C)c1nccc(CN2CCC[C@H](Cn3ccnc3)C2)n1	71768046	YJSFGBBZBDKMSK-HNNXBMFYSA-N	299.422	2.709	0	50	CFAA	
CN(C(=O)[C@@H]1CC12CCCCC2)[C@H]1CN2CCC1CC2	335476145	FATAWYGFXCPYBP-GJZGRUSLSA-N	276.424	2.509	0	50	CFAA	
C[C@H](C(=O)N[C@H](C(=O)O)c1ccc(Cl)c(F)c1)C1CC1	262754393	ABIHSBDSXKKZLP-MADCSZMMSA-N	299.729	2.767	0	50	CFAA	
CCCOc1ccccc1C(=O)N1CCCn2cncc2C1	72153813	YPIBXHBMTFVXGU-UHFFFAOYSA-N	299.374	2.718	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1cc(C2CC2)on1	216525322	MOCREWKDMRUBSG-UHFFFAOYSA-N	261.325	2.789	0	50	CFAA	
C[C@]1(CNC(=O)[C@@H]2[C@H]3CCC[C@H]32)OCCc2sccc21	291569616	OGVPACKGGJHJJF-PSHZPRKYSA-N	291.416	2.698	0	50	CFAA	
COc1cc(-c2ccc([C@@H](C)N3CCCC3)cc2)[nH]c(=N)n1	426715901	LHRFEDACWGCBSE-GFCCVEGCSA-N	298.390	2.722	0	50	CFAA	
Cc1cccc(OC2CN(C(=O)N[C@H](C)C(C)C)C2)c1	426511637	IUVSHSUJYGDHPT-CYBMUJFWSA-N	276.380	2.812	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CCCC[C@H]1CCCO	863983387	GMVSSGJBFJNCEH-QWHCGFSZSA-N	268.426	2.872	0	50	CFAA	
CC(C)(C)c1nnc(NCCOCc2ccccc2)o1	95384446	ZKONZDZFPMCMLU-UHFFFAOYSA-N	275.352	2.996	0	50	CFAA	
CC(C)c1nnc(CNC(=O)c2cc3ccccc3o2)[nH]1	295647206	GDHZBHUANHAONK-UHFFFAOYSA-N	284.319	2.604	0	50	CFAA	
Cc1ncc(C(=O)N(C)CCn2ccc3ccccc32)cn1	97402405	KUWWSNJMCKCDID-UHFFFAOYSA-N	294.358	2.512	0	50	CFAA	
CCc1nc([C@H]2CN3CCC[C@H]3CO2)sc1C	335369608	DANSFLODBXBXOK-CMPLNLGQSA-N	252.383	2.550	0	50	CFAA	
O[C@@H](Cc1ccccc1)c1ncnn1CCc1ccccc1	95387866	NJQFUIWACXKMJV-KRWDZBQOSA-N	293.370	2.797	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCCCn1ccnc1	97499514	DVSBNWHIZDEDNC-HNNXBMFYSA-N	283.375	2.510	0	50	CFAA	
CCN(Cc1noc([C@@H]2CCCO2)n1)Cc1ccc(C)o1	244742038	OAXDIANORVVPEN-ZDUSSCGKSA-N	291.351	2.845	0	50	CFAA	
CCN(Cc1noc(C2CCC2)n1)C[C@H]1CCCN1CC	244831519	UFESQIZANILEAD-CQSZACIVSA-N	292.427	2.643	0	50	CFAA	
Clc1ccccc1Cn1c[n+](Cc2ccccc2)cn1	252495553	OTGJKKNRRDCXRT-UHFFFAOYSA-N	284.770	2.921	0	50	CFAA	
COc1ccccc1-c1cc(CN[C@H]2CCCOC2)on1	534593135	OSNKMMBCRGGXGZ-LBPRGKRZSA-N	288.347	2.619	0	50	CFAA	
CC[C@H](NS(=O)(=O)CC1CCCC1)c1ncccc1C	534593060	CTSFLJLHXHPYSJ-AWEZNQCLSA-N	296.436	2.951	0	50	CFAA	
O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CC(OCc2ccccc2)C1	299758210	PLCCTSUFPYHMKA-VYDXJSESSA-N	283.371	2.626	0	50	CFAA	
Cc1nnc(NC[C@@H]2CCN(C3CCCCC3)C2)s1	825296797	TULTZRVGXRVOIL-LBPRGKRZSA-N	280.441	2.913	0	50	CFAA	
Cc1nc(C)c(C)c(N2CCC(Oc3ccncc3)CC2)n1	670434618	ABIHZNUCHRTNND-UHFFFAOYSA-N	298.390	2.845	0	50	CFAA	
CCN1CC[C@H](N[C@H]2CC(C)(C)OC2(C)C)C[C@@H]1C	685939689	WFXWISMKVMFDQC-IHRRRGAJSA-N	268.445	2.795	0	50	CFAA	
O=C(O)c1ccc(C(=O)NC[C@H]2CCC[C@@H](F)C2)c(F)c1	1548454000	IPAIZNJVINQWJP-GXSJLCMTSA-N	297.301	2.782	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)CC12CC2	953109447	WKXDXUNHYYMETQ-JTQLQIEISA-N	269.341	2.641	0	50	CFAA	
O=C(c1cc2cccn2cn1)N1C[C@H]2CCCCC[C@@H]21	1875271612	PEGAYEKGWFGGIC-DOMZBBRYSA-N	269.348	2.739	0	50	CFAA	
COc1cc(C)c2cc(C(=O)NCC3CC3)[nH]c2c1	1875274260	ZRDWPGHYJNEHPE-UHFFFAOYSA-N	258.321	2.625	0	50	CFAA	
Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1C1CC1	1875343062	OYFNYYPRSDIRFT-UHFFFAOYSA-N	276.727	2.706	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCN1C(=O)OC(C)(C)C	71771837	VTJVHTYTEYACIY-UHFFFAOYSA-N	272.345	2.779	0	50	CFAA	in-vitro
CN(C)CCNC(=O)c1cc2c(s1)CCCCCC2	16605486	IPPAAFFFDWUNEC-UHFFFAOYSA-N	280.437	2.699	0	50	CFAA	
Cc1cc(F)ccc1[C@H](C)Nc1ncnc2c1cnn2C	896003806	ZAOMRSCBLPRYPH-JTQLQIEISA-N	285.326	2.984	0	50	CFAA	
C[C@H]1CCC[C@H](c2nc(-c3nn[nH]c3Cl)no2)C1	1775985307	NNAGPUYTJAWYGI-BQBZGAKWSA-N	267.720	2.802	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccncc1	1775996424	AZKVVRCXVORBGR-SNVBAGLBSA-N	281.319	2.841	0	50	CFAA	
Cc1ncoc1CNc1ccc(Br)cc1CO	897825987	BYNJXCRKZANHBN-UHFFFAOYSA-N	297.152	2.850	0	50	CFAA	
CC(C)(C)[C@@H]1CCN(C(=O)CCc2ccsc2)C[C@H]1O	272048810	DNQHFEDVQWLEIS-ZIAGYGMSSA-N	295.448	2.936	0	50	CFAA	
O=C1c2nc(Cl)nc(Cl)c2CN1Cc1ccccc1	95829788	RIQWFOVEZFDBBP-UHFFFAOYSA-N	294.141	2.939	0	50	CFAA	in-vitro
COc1cccc2[nH]cc(CCN[C@H](C)c3nccn3C)c12	170593088	JKZRXXREBHXWFZ-GFCCVEGCSA-N	298.390	2.803	0	50	CFAA	
CC(C)c1cc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)no1	188697549	VNBHZTRKZYBQJI-RISCZKNCSA-N	294.395	2.979	0	50	CFAA	
CN1C(=O)CCc2cc(CNc3cccc(CO)c3)ccc21	191946281	HEHFWQORPPWVRX-UHFFFAOYSA-N	296.370	2.700	0	50	CFAA	
Cc1noc(C)c1C(=O)N(c1ccccc1)[C@H]1CCOC1	192073953	FKIJZZUSUYFGMA-AWEZNQCLSA-N	286.331	2.727	0	50	CFAA	
CO[C@H]1CCC[C@@H](CC(=O)Nc2cc(C(=O)O)cs2)C1	668283780	XJLQWUMZPQMYFP-KOLCDFICSA-N	297.376	2.980	0	50	CFAA	
Cc1cccc(C)c1NC(=O)NCC1CSC1	583651976	XIHYMKZBZHUXMU-UHFFFAOYSA-N	250.367	2.788	0	50	CFAA	
C[S@](=O)c1ccc(NC(=O)c2ccoc2C2CC2)nc1	585124463	DVKLIOJTQDIOJY-FQEVSTJZSA-N	290.344	2.542	0	50	CFAA	
CSc1ccc2c(C)cc(NCC(=O)O)nc2c1	1704315727	CJRJUWCTMPWOBM-UHFFFAOYSA-N	262.334	2.762	0	50	CFAA	
CCS[C@@H]1CCC[C@@H](NC(=O)[C@H]2CCCOC2)C1	245338792	OOCXCHYRACBIGW-YNEHKIRRSA-N	271.426	2.594	0	50	CFAA	
O=C(NCCc1ccccc1)c1n[nH]c2ccccc12	13522964	POGXZPJWXLBSNI-UHFFFAOYSA-N	265.316	2.535	0	50	CFAA	
CCN1CCC(NC(=O)CCC2CCCCC2)CC1	16604483	BKIACEBYXBDJTN-UHFFFAOYSA-N	266.429	2.947	0	50	CFAA	
COc1cc2c(cc1OC)CN(c1nncc(C)c1C)CC2	1857675134	LRHHSJWGTMUYAE-UHFFFAOYSA-N	299.374	2.673	0	50	CFAA	
c1cn([C@@H]2CCOC2)c(-c2ccc3[nH]ccc3c2)n1	1857728732	AUYUHUFRDDYQQQ-CYBMUJFWSA-N	253.305	2.993	0	50	CFAA	
CCN1CCC[C@H](Nc2nnc(Cc3ccccc3)o2)C1	849164240	JLHNPFYHBUAVPC-AWEZNQCLSA-N	286.379	2.557	0	50	CFAA	
COCc1ccc(COC(=O)C[C@@H](CN)CC(C)C)cc1	408525643	NFSMUWWNYOGQNT-INIZCTEOSA-N	293.407	2.887	0	50	CFAA	
C[C@@H]1[C@H](C(=O)O)CCCN1C[C@@H]1CCOc2ccccc21	395211940	IYQNPDPYGDCAOT-HZSPNIEDSA-N	289.375	2.738	0	50	CFAA	
O=C(Nc1nccn1C1CC1)[C@H]1CCCc2cccnc21	839941162	XMNVHMHAXORQBS-ZDUSSCGKSA-N	282.347	2.672	0	50	CFAA	
C[C@H]1CCCCN(C(=O)Cc2ccc(C(=O)O)cc2)C1	263087007	VFDHTVBCFGUOPN-LBPRGKRZSA-N	275.348	2.576	0	50	CFAA	
Cn1nc2ccc(NC(=O)c3ccn(C(C)(C)C)c3)cc2n1	2100543339	QCUDWSUTSPBARL-UHFFFAOYSA-N	297.362	2.777	0	50	CFAA	
Cc1oc(-c2ccccc2)nc1CN1CC=C[C@@H](C(=O)O)C1	2325783352	QUNJRPUFSLOSHF-CQSZACIVSA-N	298.342	2.723	0	50	CFAA	
CC(C)(C)c1cccc(Oc2cncc(OCCO)n2)c1	2325870548	CSRIHUHCSRMXJO-UHFFFAOYSA-N	288.347	2.938	0	50	CFAA	
COC(=O)[C@@H]1[C@H]2C[C@@]1(c1cccc(C(C)(C)C)c1)CO2	2325872221	MZXVHPGJNRRGNC-KEYYUXOJSA-N	274.360	2.814	0	50	CFAA	
Cc1ccc([C@@H](O)CN[C@@H](C)CCc2cccnc2)o1	866271960	RGDXTQVHTNTMES-WFASDCNBSA-N	274.364	2.627	0	50	CFAA	
COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1	29646	QNTKJHFJFQURRB-UHFFFAOYSA-N	269.344	2.863	0	50	CFAA	
O=C(NC[C@H]1CCCO1)Nc1cccc(Cl)c1	95146	MWGYULMZHLTTJI-LLVKDONJSA-N	254.717	2.641	0	50	CFAA	
COc1ccc(CNC(=O)c2cccc(C)c2)cc1	101281	ICIXUCHUMIKLIC-UHFFFAOYSA-N	255.317	2.934	0	50	CFAA	
Cc1ccccc1NC(=O)[C@@H]1COc2ccccc2O1	130482	SJBLZFFFAAMGOF-HNNXBMFYSA-N	269.300	2.774	0	50	CFAA	
COC(=O)[C@H](C(=O)Nc1cc(C)on1)C1CCCCCC1	616712	BYXWHBVTJKLEKI-ZDUSSCGKSA-N	294.351	2.681	0	50	CFAA	
COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1	1233108	DDDUQQYRWNLBCN-UHFFFAOYSA-N	267.288	2.994	0	50	CFAA	
CC(=O)N(CCCN(C)C)[C@@H](C)CCC=C(C)C	2139595	JIIGUTTXPVYNLF-AWEZNQCLSA-N	254.418	2.922	0	50	CFAA	biogenic
Cc1cccc(OCCOCCSc2ncccn2)c1	2825376	JWGRYBMUFKAOJP-UHFFFAOYSA-N	290.388	2.973	0	50	CFAA	
C[C@H]1CCCN(CC(=O)Nc2ccc(F)cc2F)C1	3564569	IIFLZZMBZSASCL-JTQLQIEISA-N	268.307	2.635	0	50	CFAA	
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	3872070	RTIXKCRFFJGDFG-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	endogenous,in-man
Brc1ccc(CNC[C@H]2CCCO2)cc1	4657504	DFGSZHMWOVDCSH-GFCCVEGCSA-N	270.170	2.718	0	50	CFAA	
Cc1ccccc1-c1noc(CNC(=O)c2ccco2)n1	4998414	MNQSIZWYCQUICQ-UHFFFAOYSA-N	283.287	2.568	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Cc1ccccc1C	6699121	XFHLMFXJJWZYGP-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
CN1CCC[C@H](NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)C1	248144310	RGBQDYQEZUMJJX-KKUMJFAQSA-N	292.810	2.654	0	50	CFAA	
Cc1csc(CCCNC(=O)CCC(F)(F)F)n1	172991865	UQTXMDHOMMVGTQ-UHFFFAOYSA-N	280.315	2.843	0	50	CFAA	
Cc1nc(NCCCCN2CCCC2)c2nc(C)oc2n1	55089522	DCDIIWCPYYRXNL-UHFFFAOYSA-N	289.383	2.523	0	50	CFAA	
O[C@H]1C[C@@H](CN2CCC(Cc3ccccc3F)CC2)C1	420915471	LXEMJHKXTZIDKE-FZNQNYSPSA-N	277.383	2.851	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)[C@H](C)c2ccnn2C)C1	421463912	WUOGVXHIPXIKII-CHWSQXEVSA-N	295.452	2.658	0	50	CFAA	
Cc1ccccc1-c1noc(CN(C)C(=O)c2ccco2)n1	65365567	MIZPTJGHVFYJKO-UHFFFAOYSA-N	297.314	2.910	0	50	CFAA	
O=C(NCc1ncc[nH]1)C1(c2ccc(Cl)cc2)CCC1	114339577	GJOFAPNMXRURHJ-UHFFFAOYSA-N	289.766	2.801	0	50	CFAA	
OCc1cc(-c2ccc(CN3CCCC3)cn2)ccc1F	65419988	LBLACAAIBONFSI-UHFFFAOYSA-N	286.350	2.976	0	50	CFAA	
CCCc1nc(C)cc(NCc2noc(C(C)C)n2)n1	65372476	DVGZGMYBBQIXRW-UHFFFAOYSA-N	275.356	2.856	0	50	CFAA	
Cc1noc(C)c1CCCN[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2	122169702	OQEPJQZUIAJTNH-XHSDSOJGSA-N	290.407	2.771	0	50	CFAA	
CN(C)c1ccc(Cl)cc1NC(=O)C1CCOCC1	69757536	QERCOJDJGNFCJD-UHFFFAOYSA-N	282.771	2.771	0	50	CFAA	
Cc1nn(C(=O)OC(C)(C)C)cc1Br	65337227	LRPOLTGTSAIHRO-UHFFFAOYSA-N	261.119	2.737	0	50	CFAA	in-vitro
Cn1cc(CN2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)cn1	328587768	HMUOFNAMFODDHH-KMFMINBZSA-N	289.423	2.590	0	50	CFAA	
Clc1ccccc1-n1cnnc1Cc1ccncc1	67818143	MKMMLBXWRKEOSW-UHFFFAOYSA-N	270.723	2.907	0	50	CFAA	
C[C@H]1CCCC[C@H]1CCNc1nc[nH]c2ncnc1-2	358223582	MQARTNUOLCMTDC-QWRGUYRKSA-N	259.357	2.933	0	50	CFAA	
Nc1cc2c(cc1C(=O)c1cccc(Cl)c1)OCCO2	4342591	ATWIELKPPZVBKS-UHFFFAOYSA-N	289.718	2.924	0	50	CFAA	
C[C@H](C(=O)N1CC[C@H](CN2CCCC2)C1)c1ccccc1	125829857	DWGZOULLMSVZED-JKSUJKDBSA-N	286.419	2.734	0	50	CFAA	
O=S(=O)(CCOc1ccccc1)c1ccccc1	71771479	JPCZHJMUBAIWOC-UHFFFAOYSA-N	262.330	2.539	0	50	CFAA	
CN(C)C(=O)c1ccc(Br)cc1Cl	38537837	HSQMINPBVRQTMK-UHFFFAOYSA-N	262.534	2.804	0	50	CFAA	in-vitro
Cc1nc([C@@H](C)N(C)Cc2nccn2C)c(C)s1	72162397	CVHMKFASEYQKPV-SECBINFHSA-N	264.398	2.686	0	50	CFAA	
C[C@@H]1C[C@@H](C)[C@@H](C(=O)N2CCC=C(c3ccncc3)C2)O1	285705248	GRMSMJAXEAVUMT-IOASZLSFSA-N	286.375	2.511	0	50	CFAA	
Cc1ccc2ncccc2c1CN(C)CCCN(C)C	219282647	GCVIOZNEDRBVMF-UHFFFAOYSA-N	271.408	2.927	0	50	CFAA	
CCC1(CNC(=O)c2coc3cc(F)ccc23)COC1	456482058	IBAWGHLCJYAQQO-UHFFFAOYSA-N	277.295	2.728	0	50	CFAA	
CCCc1cc(CNC(=O)[C@H](OC)c2ccccc2)on1	222894295	FJFMNOLJIRBCIB-OAHLLOKOSA-N	288.347	2.631	0	50	CFAA	
Cc1ccc(C(=O)N(C)[C@@H](C)c2ccncn2)n1C(F)F	426535787	ZMSYZXLUSVILKH-JTQLQIEISA-N	294.305	2.815	0	50	CFAA	
Cn1c(C(=O)n2ccnc2)cc2ccc(Cl)cc21	334160886	OEFPVVTXZSOJIU-UHFFFAOYSA-N	259.696	2.717	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N(C)[C@@H]3CCN(C)C3)[nH]c12	91620056	JFHWOJPIDCGPBV-CQSZACIVSA-N	299.418	2.869	0	50	CFAA	
O=C(N1CCc2ncccc2C1)C1(c2ccc(F)cc2)CC1	91809104	SOZDDARMXRMECO-UHFFFAOYSA-N	296.345	2.837	0	50	CFAA	
C[C@@H](c1ccc(-c2ccc(C(=O)O)nn2)cc1)N1CCCC1	534590074	YSJGBOPBBBAILC-LBPRGKRZSA-N	297.358	2.999	0	50	CFAA	
CCC(CC)(OC)c1noc([C@@H]2CCCOC2)n1	353898305	PCTJXOSRFZRKJT-SNVBAGLBSA-N	254.330	2.625	0	50	CFAA	
CC1(C)C[C@H](O)CCN(CCCc2ccco2)C1	828629970	ADUOFALNEDQPLM-CYBMUJFWSA-N	251.370	2.695	0	50	CFAA	
COc1ccc(-c2ccn(C(=O)OC(C)(C)C)n2)cc1N	584904631	RTSYGVKRHSXCCI-UHFFFAOYSA-N	289.335	2.924	0	50	CFAA	
O[C@@H](CNCCc1ccc(Cl)cc1Cl)C1CC1	840733978	ZJMOWUXVUXNLRV-ZDUSSCGKSA-N	274.191	2.896	0	50	CFAA	
O=C(Cc1ncc[nH]1)N1CCCC[C@@H]1c1ccccc1	1296047791	PGLWVQCMFYLRST-CQSZACIVSA-N	269.348	2.706	0	50	CFAA	
NC[C@@H]1CCCCN(c2ccnc(C3CCCC3)n2)C1	1875281869	BHVSCLOWEDDGLF-ZDUSSCGKSA-N	274.412	2.699	0	50	CFAA	
Cc1noc([C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)n1	1875340339	WKFTYWAKIUHPCF-CYBMUJFWSA-N	299.330	2.761	0	50	CFAA	
c1ccc(C[N@]2C[C@H]2COc2ccc3cncnc3c2)cc1	1875379916	ZOAKEBHNFNAQGK-HRAATJIYSA-N	291.354	2.893	0	50	CFAA	
Cc1nc(C(C)C)oc1C(=O)NC1CCC2(CC1)N=N2	1775992772	UWKXNMOOUVWPRG-UHFFFAOYSA-N	276.340	2.941	0	50	CFAA	
Cc1cc(O)cc(NC(=O)[C@@H](CC(=O)O)CC(C)C)c1	899793801	CHXYXLWZCODRGK-LLVKDONJSA-N	279.336	2.776	0	50	CFAA	
Cc1ccc(C(=O)N[C@H](C)c2nc(C(F)(F)F)n[nH]2)cc1	1363009701	XSJCOGYATDJYQU-MRVPVSSYSA-N	298.268	2.623	0	50	CFAA	
Cn1nc2c(c1/C=C/c1ncc(C(=O)O)s1)CCCC2	630950593	DIBASOJFRLWWLU-VOTSOKGWSA-N	289.360	2.624	0	50	CFAA	
Fc1cc(Br)cc(Cn2ccnc2)c1	86657822	QOAPFXSYRZEUKV-UHFFFAOYSA-N	255.090	2.833	0	50	CFAA	
CSc1ncc2c(n1)CCCN2C(=O)OC(C)(C)C	90557043	WTQQJKUBDRUCJD-UHFFFAOYSA-N	281.381	2.886	0	50	CFAA	in-vitro
O=C(OCc1ccccc1)N1CCC2(CC1)CC(O)C2	91301937	RWMALJVMDYFYAR-UHFFFAOYSA-N	275.348	2.560	0	50	CFAA	in-vitro
CC(C)CCn1c(NCc2cnnn2C)nc2ccccc21	170596660	SWDSWEZBTCPDRV-UHFFFAOYSA-N	298.394	2.823	0	50	CFAA	
COC1(Cc2nc(Cc3ccc4c[nH]nc4c3)no2)CCC1	585084252	RRRATNPUIDWZQF-UHFFFAOYSA-N	298.346	2.648	0	50	CFAA	
COc1ccccc1CN=c1nc(C(F)(F)F)cc(C)[nH]1	408513954	OGGMVFJUEXTRIC-UHFFFAOYSA-N	297.280	2.846	0	50	CFAA	
Cc1cc(=NC(=O)Cc2cccc(C3CC3)c2)[nH]nc1C	576209449	SUNMXXMIUIENKR-UHFFFAOYSA-N	281.359	2.574	0	50	CFAA	
Cc1cc(C)c(CSc2nc(N)cc(=O)[nH]2)c(C)c1	18192275	KBXRPPHKAJDGJF-UHFFFAOYSA-N	275.377	2.570	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@@H](CC3CCCCC3)C2)n[nH]1	12316552	QDWUYLHDQXCMQW-AWEZNQCLSA-N	291.395	2.530	0	50	CFAA	
CCc1ccc(CCC(=O)NCCCN2CCCC2)cc1	13613208	YLWXQIXFCQKUDR-UHFFFAOYSA-N	288.435	2.784	0	50	CFAA	
C[C@@H](N)C(=O)N(Cc1ccccc1)C1CCCCC1	154260719	GOMCQSSSAKSIBJ-CYBMUJFWSA-N	260.381	2.695	0	50	CFAA	
CC[C@]12COC(=O)N1CCN(Cc1cccc3[nH]ccc13)C2	1857666892	CLSBOUVRCHKAFP-KRWDZBQOSA-N	299.374	2.585	0	50	CFAA	
O=C1C[C@H](c2ccc(-c3cccc4nc(O)[nH]c34)cc2)CN1	1875250707	ABMJTZNWWIBCPK-LBPRGKRZSA-N	293.326	2.539	0	50	CFAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCCc2ccccc21	1002609	WESSEJFWPVPLHR-KBPBESRZSA-N	285.343	2.633	0	50	CFAA	
C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)O)cc1	3886238	KWQBRUAGAALBJS-RYUDHWBXSA-N	291.347	2.553	0	50	CFAA	in-vitro
O=C(CCc1ccoc1)N[C@H](CCO)C1CCCCC1	130339182	UHGCTWGSDVGUKS-OAHLLOKOSA-N	279.380	2.660	0	50	CFAA	
CC(C)CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1	14398587	UQLCILPKSXGWRY-SNVBAGLBSA-N	255.745	2.880	0	50	CFAA	
COC(=O)c1cnc(N2CCC[C@@H]2C2CCCCC2)nc1	577479214	VPLIOGNXCNIVQN-CQSZACIVSA-N	289.379	2.812	0	50	CFAA	
CCN1CCC[C@@H](Nc2nnc(Cc3ccccc3)o2)C1	849164341	JLHNPFYHBUAVPC-CQSZACIVSA-N	286.379	2.557	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCCO2)c(Cl)c1	458210	HXNHGDOYPCKOEQ-SNVBAGLBSA-N	253.729	2.557	0	50	CFAA	
CN(C[C@@H](O)COCc1ccccc1)C1CCCCC1	5674908	NWHQDHLGPCUEJD-QGZVFWFLSA-N	277.408	2.829	0	50	CFAA	
Cc1cc(O)c(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)cn1	253618403	HIPPSUFOLUHFHO-YRGRVCCFSA-N	274.364	2.889	0	50	CFAA	
CC[C@H](N[C@@H]1CCCCNC1=O)c1ccccc1F	163467054	QUQPCIDJUYVCIT-UONOGXRCSA-N	264.344	2.535	0	50	CFAA	
O=C1CCCN1CCN(Cc1ccccc1)CC1CCC1	66474693	LHXQSICGMRVEOD-UHFFFAOYSA-N	286.419	2.911	0	50	CFAA	
CCN(Cc1cccc(C)n1)Cc1nc(C(C)C)no1	97743171	RYXHOZKTSJGUQP-UHFFFAOYSA-N	274.368	2.919	0	50	CFAA	
COc1cc2c(cc1-c1ccc(CN(C)C)cn1)OCO2	2100534241	ZLVOZRTWNNVFTO-UHFFFAOYSA-N	286.331	2.548	0	50	CFAA	
Cc1nn(-c2ccccn2)c(O)c1C(=O)Nc1ccccc1	43199958	KKFHSHLFNHRNEL-UHFFFAOYSA-N	294.314	2.534	0	50	CFAA	
O=C(C[C@H]1CCCO1)Nc1n[nH]cc1-c1ccccc1	889868579	MBJBQRKOFQBGHY-GFCCVEGCSA-N	271.320	2.584	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2nnc(C)s2)c(C)c1	52356	DIITWRAPAQSHAS-UHFFFAOYSA-N	297.405	2.573	0	50	CFAA	
O=C(Cc1ccccc1)Nc1nnc([C@H]2CCCO2)s1	149476	GOOWZNOICJJHLT-LLVKDONJSA-N	289.360	2.571	0	50	CFAA	
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	156701	FTVWIRXFELQLPI-ZDUSSCGKSA-N	272.256	2.510	0	50	CFAA	in-man,metabolite
CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C	266267	BNYIGLLVRXMHSH-UHFFFAOYSA-N	287.315	2.725	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	330489	JILQGTNXXNBNCE-UHFFFAOYSA-N	260.337	2.565	0	50	CFAA	
CCc1c(C)c2ccc(OC(C)=O)c(C)c2oc1=O	449668	ZHIYUMSWZMROQH-UHFFFAOYSA-N	260.289	2.898	0	50	CFAA	
CS(=O)(=O)Nc1ccc(N2CCCCC2)c(Cl)c1	611306	AXWUWUSKVHWDIS-UHFFFAOYSA-N	288.800	2.702	0	50	CFAA	
CCCCOc1ccc(CN(C)C)cc1CN(C)C	2315579	MFQTVVLKGLORPU-UHFFFAOYSA-N	264.413	2.989	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CCO)c1ccc(F)cc1	2527654	DUIAONVVNKFUPE-GFCCVEGCSA-N	269.316	2.774	0	50	CFAA	
CCOCCCNC(=O)c1ccc(Br)cc1	2820386	WWFSKONDOUBGPV-UHFFFAOYSA-N	286.169	2.606	0	50	CFAA	
Cc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1	4699468	HBHVFYQNSBFMHT-UHFFFAOYSA-N	257.308	2.993	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1	6630494	XBRZKRDYSHVZSA-UHFFFAOYSA-N	299.330	2.580	0	50	CFAA	
COc1cccc(OC)c1C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	101770202	GGMYVBSZXXKOTJ-SDDRHHMPSA-N	275.348	2.622	0	50	CFAA	
CCn1ncc(C)c1NC(=O)c1c(OC)ccc(F)c1F	1506395816	NLLWIGRDBQFPKZ-UHFFFAOYSA-N	295.289	2.751	0	50	CFAA	
CC(=O)c1ccc(-n2cnnc2Cc2ccc(O)cc2)cc1	67894731	WHTJNIKGGMWKMI-UHFFFAOYSA-N	293.326	2.766	0	50	CFAA	
Oc1nc(-c2cc(Cl)ccc2F)nc2nccnc12	28822236	RWXMXGXQKYVLOM-UHFFFAOYSA-N	276.658	2.585	0	50	CFAA	
O=C(NC[C@H]1CCO[C@@H]1c1ccccc1)c1ccco1	328614388	VWTWVEUTRRMCBM-UKRRQHHQSA-N	271.316	2.787	0	50	CFAA	
C[C@@H](OC1CCCCCC1)C(=O)N1CCCC[C@@H]1C(=O)O	128595698	FLKZHCCUBFOUJP-TZMCWYRMSA-N	297.395	2.580	0	50	CFAA	
C[C@H](Cn1ccc(-c2ccccc2Cl)n1)C(=O)N(C)C	60202650	GTBQXMQMGJFUFC-LLVKDONJSA-N	291.782	2.928	0	50	CFAA	
COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1	2552555	QJQMDWMUJAWJQP-UHFFFAOYSA-N	281.315	2.824	0	50	CFAA	
FC(F)n1ccc(-c2nc(-c3ccccc3)no2)n1	2804120	QKCMTDQYDXPFGY-UHFFFAOYSA-N	262.219	2.995	0	50	CFAA	
CC[C@@H](C)Oc1cc(C)ccc1CNC(=O)C(C)(C)N	236907321	WVFOHFPTJJXZKF-GFCCVEGCSA-N	278.396	2.526	0	50	CFAA	
CC[C@@H](OC1CCCCC1)C(=O)NCc1cc(C)no1	128087864	PSCVLHHXTYEPCC-CQSZACIVSA-N	280.368	2.727	0	50	CFAA	
Cc1c(NC(=O)[C@H]2CCCO2)cccc1-c1ncco1	334155018	TXICREZDKMPHEM-CYBMUJFWSA-N	272.304	2.768	0	50	CFAA	
O=C(O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12	32916826	NALYKCAPMIMICB-CVEARBPZSA-N	293.322	2.608	0	50	CFAA	
O=C(c1ccc2n[nH]cc2c1)N1CCOC[C@H]1CC1CCC1	334739742	ZTESAEWTCQNNDI-OAHLLOKOSA-N	299.374	2.594	0	50	CFAA	
COc1ccnc(CN2CCc3c(C)cccc32)c1	157961130	WCQWTRIJVXVGGY-UHFFFAOYSA-N	254.333	2.961	0	50	CFAA	
O=C(CCc1ccsc1)N1CCC(c2cnc[nH]2)CC1	378084651	MJAWAYDRWQKFTB-UHFFFAOYSA-N	289.404	2.810	0	50	CFAA	
CCc1ccccc1NC(=O)CN1CC[C@@H](C2CC2)C1	378321125	RJLHPKOVVDWXJR-OAHLLOKOSA-N	272.392	2.919	0	50	CFAA	
O=C(NCCCc1c[nH]c2ccc(F)cc12)NCC(F)F	241810020	SCMFWZQJISPLHG-UHFFFAOYSA-N	299.296	2.804	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2cccc(OC)c2)o1	292291567	MEPGRGDIOSXISG-UHFFFAOYSA-N	288.347	2.874	0	50	CFAA	
CCCCCNC(=O)N(CC)Cc1noc(C2CC2)n1	426734219	BWMHIYQKPSFUBU-UHFFFAOYSA-N	280.372	2.669	0	50	CFAA	
CCCn1ncc(-c2nc(CSC)no2)c1C	96151834	BEXANCUPDUMPIF-UHFFFAOYSA-N	252.343	2.515	0	50	CFAA	
Clc1ccc(N2CCC(N3CCCNCC3)CC2)cc1	426404206	HRKDZPKGTCBIJO-UHFFFAOYSA-N	293.842	2.604	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(c3cc(C(C)C)ncn3)C2)n1	95380333	DEWDPVPVEYIOEA-CQSZACIVSA-N	285.395	2.865	0	50	CFAA	
COc1cccn(Cc2cc(C3CCCCC3)no2)c1=O	95524574	JMIYLFVJBYXUIW-UHFFFAOYSA-N	288.347	2.941	0	50	CFAA	
Cn1nc(-c2ccncc2)nc1[C@H]1CC12CCCC2	95509126	ICQUQVQABPSLKM-GFCCVEGCSA-N	254.337	2.925	0	50	CFAA	
c1cc(NCC[C@@H]2CCCN3CCCC[C@H]23)ncn1	91964531	BQEPMYIXGXAUNL-UONOGXRCSA-N	260.385	2.543	0	50	CFAA	
COc1ccnc(CCOc2cccc(C)c2C)n1	91416644	CWNZOKYAAUJZBX-UHFFFAOYSA-N	258.321	2.724	0	50	CFAA	
O=C(/C=C/c1ccccc1)N1CCC[C@]2(CCOC2)C1	91620255	RCSJYSOMUQVWQG-OZSKJFCKSA-N	271.360	2.729	0	50	CFAA	
CSc1nc(N)cc(CCOc2ccc(F)cc2)n1	91364990	GBOUYBZYVNJBPJ-UHFFFAOYSA-N	279.340	2.541	0	50	CFAA	
CCCCSc1nc(N)cc(NCc2cccnc2)n1	95377060	UGYBMGVKROIYHT-UHFFFAOYSA-N	289.408	2.958	0	50	CFAA	
O=C(c1ccccn1)[C@H]1CCCN(C2CCSCC2)C1	244866586	VYPYKXXQIWFIHW-ZDUSSCGKSA-N	290.432	2.872	0	50	CFAA	
CCC(=O)N1N=C2[C@H](C)CN(C)[C@H](C)[C@@H]2[C@@H]1c1ccco1	245232374	URLGZASRDBGECB-XYJYNPGVSA-N	289.379	2.515	0	50	CFAA	
O=c1cc(Br)ccn1Cc1ccccc1	255189232	OOMAPGBVJKYHKV-UHFFFAOYSA-N	264.122	2.659	0	50	CFAA	
C[C@H]1[C@]23[C@@H]4[C@H]5[C@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@@H]%11[C@@H]%12[C@H]%10[C@@H]8[C@@H]6[C@H]%12[C@H]5[C@H]%112)[C@]13[C@@H]9[C@@H]74	257355994	FBQPEZTUSHDPHE-KHWPYIBHSA-N	286.418	2.850	0	50	CFAA	
CC(C)n1cnnc1CN(Cc1cccc(O)c1)C1CC1	252481616	CPFDHQAXFLGQLI-UHFFFAOYSA-N	286.379	2.729	0	50	CFAA	
COCC1(CNC(=O)c2cccc(C(C)C)c2)CC1	534583443	JJIPNNKVHQNEBH-UHFFFAOYSA-N	261.365	2.966	0	50	CFAA	
Cc1ccnc([C@@H](NC(=O)c2cc[nH]c2C)C2CC2)c1	534651717	SZTDKVMXOZSUTN-HNNXBMFYSA-N	269.348	2.908	0	50	CFAA	
Cc1cc(C)c(CN(C)C[C@@H]2CCOC2)c(-n2cccn2)c1	670437723	QVBNGEQCQNMXLP-INIZCTEOSA-N	299.418	2.957	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)CCCn2cncn2)cc1C	917510418	JKWTZRVVHJEMKR-CQSZACIVSA-N	286.379	2.553	0	50	CFAA	
Cc1cccc2nc(NCC(C)(C)CS(C)(=O)=O)oc12	1548452857	BFLFDTNWMNMWDD-UHFFFAOYSA-N	296.392	2.619	0	50	CFAA	
CN(C)c1cccc(CN2c3ccncc3N3CC[C@H]2C3)c1	1875321560	MYLMZKJCWIXALQ-INIZCTEOSA-N	294.402	2.747	0	50	CFAA	
O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12	1875335478	NXBRVTFHRPPFLN-UHFFFAOYSA-N	286.722	2.793	0	50	CFAA	
c1ccn(-c2cnc(N3CC[C@@H](c4nccs4)C3)cn2)c1	1875392688	OOUSWTBRCPWNPY-GFCCVEGCSA-N	297.387	2.718	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2CC[C@@H]21)c1cc(O)nc(-c2ccccc2)c1	1875355839	BWDSZBJELYTLNV-IVMMDQJWSA-N	294.354	2.983	0	50	CFAA	
Cn1ncc2c(NCC(C)(C)C(F)(F)F)ccnc21	952845417	OZWFNLZSONTNLW-UHFFFAOYSA-N	272.274	2.969	0	50	CFAA	
Cc1[nH]nc(-c2nc([C@H]3CCOC[C@H]3C)no2)c1Cl	1875298668	JEFOOFPFAYUOAA-SVRRBLITSA-N	282.731	2.562	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)CC[C@@H]1C1CCC1	1535538959	ODAJERWGGIOSPD-VXGBXAGGSA-N	283.368	2.887	0	50	CFAA	
COc1ccc(N(C#N)Cc2nc(C)oc2C)cc1	600549627	NLOFYFJOIVSFOJ-UHFFFAOYSA-N	257.293	2.788	0	50	CFAA	
c1ccc(-c2cc(Cn3cc(C4CC4)nn3)on2)cc1	664121294	PRWBZPCLLBRINQ-UHFFFAOYSA-N	266.304	2.859	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)N[C@]12CCC[C@@H]1C2	664300693	HSTDONUVFIKNEG-BMIGLBTASA-N	274.320	2.522	0	50	CFAA	
c1ncn(Cc2ccc(CN[C@H]3CCC[C@@H]4C[C@H]34)cc2)n1	667775779	XDARUOOZXUQMSF-IKGGRYGDSA-N	282.391	2.605	0	50	CFAA	
O=C(O)/C=C/c1coc2ccc(Cl)cc2c1=O	96003	NCCZLKPUVIPKBT-DAFODLJHSA-N	250.637	2.544	0	50	CFAA	
CCc1cnc(C)nc1N(C)Cc1n[nH]c2c1CCCC2	1529100724	XSXVFFCHXULVEK-UHFFFAOYSA-N	285.395	2.586	0	50	CFAA	
C[C@@H](c1cnn(C)c1)n1ccnc1-c1cccs1	1875244638	XIJPVHLZFJQXQL-JTQLQIEISA-N	258.350	2.954	0	50	CFAA	
CCOC(=O)C(C)(C)c1csc(N(C)C2CC2)n1	124148010	YYGWFXZAWDNNTR-UHFFFAOYSA-N	268.382	2.582	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccc(Cl)s1	237454951	ULUCRQZFPDAONN-SFYZADRCSA-N	287.768	2.581	0	50	CFAA	
OCCC[C@H]1CCN(c2nc3ccccc3s2)C1	450959173	XMAJMKAZFIBILO-NSHDSACASA-N	262.378	2.895	0	50	CFAA	
Cc1ccc2c(c1)CN(c1cnnc(O)c1Cl)CC2	664226622	NLCWOYXPFMZFJZ-UHFFFAOYSA-N	275.739	2.707	0	50	CFAA	
O=C(O)C1=NN(c2cc(Cl)ccc2Cl)C(=O)CC1	1615586978	TZUAPRMJCPXLTG-UHFFFAOYSA-N	287.102	2.561	0	50	CFAA	
CC(C)(C)c1nccn1Cc1cccn2nccc12	1772810555	LGYZSTRWHPWOAT-UHFFFAOYSA-N	254.337	2.877	0	50	CFAA	
Cc1ccc2c(CC(N)=O)c(Br)oc2c1	5302396	IJMDHSLZHHUEHV-UHFFFAOYSA-N	268.110	2.532	0	50	CFAA	
COc1nccc([Si](C)(C)C)c1NC(=O)C(C)(C)C	169794086	BOCMURIOZJRFDW-UHFFFAOYSA-N	280.444	2.620	0	50	CFAA	
Cc1cc(CN[C@H]2CCc3c[nH]nc3C2)c2c(n1)CCCC2	1650078038	MCGBBTDYXTWQGW-HNNXBMFYSA-N	296.418	2.639	0	50	CFAA	
Fc1ccc(-n2cccn2)c(-c2nccn2[C@H]2CCOC2)c1	1857668063	MTZQFAAAIOZFND-ZDUSSCGKSA-N	298.321	2.836	0	50	CFAA	
Cc1ccc2ncnc(N[C@H](CO)c3ccc(F)cc3)c2n1	1857670534	SPENQKAZKGEZCL-CQSZACIVSA-N	298.321	2.618	0	50	CFAA	
Cc1ccccc1C(=O)NCCc1cccc(C(=O)O)c1	111403115	RUEBIUIRAOPRLJ-UHFFFAOYSA-N	283.327	2.666	0	50	CFAA	
CCC(=O)Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1	265513816	SDNPWHQNBIOGKX-KBPBESRZSA-N	263.337	2.717	0	50	CFAA	
CC(C)=CCC[C@@H](C)NCC1CCS(=O)(=O)CC1	32541215	VGNOFIWQWBMWNU-CYBMUJFWSA-N	273.442	2.536	0	50	CFAA	
C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)c1cc(F)cc(Cl)c1	263145573	HCHJHPMRGRBCMB-DTWKUNHWSA-N	299.729	2.804	0	50	CFAA	
Oc1ccc2c(c1)[C@H](NC[C@@H]1CCC[C@H]1O)CCC2	300536700	VPVYCFBTZXYUFL-APHBMKBZSA-N	261.365	2.520	0	50	CFAA	
FC(F)(F)c1ccnc(-c2cccc3c2CCNC3)n1	71770941	DYIWCCVMMRHVQX-UHFFFAOYSA-N	279.265	2.808	0	50	CFAA	
CN(Cc1ccc(S(C)(=O)=O)cc1)c1ccccc1F	341898326	TVLWXPIRBKSJBK-UHFFFAOYSA-N	293.363	2.866	0	50	CFAA	
Cc1ccsc1[C@@H]1NC(N)=Nc2nc3ccccc3n21	9015669	OTNYPQCJSZPQSL-GFCCVEGCSA-N	283.360	2.503	0	50	CFAA	
CC[C@@H](COC)n1cc(-c2ccc(OC)cc2)nn1	2325772833	SDITXAWTDIOTGZ-LBPRGKRZSA-N	261.325	2.551	0	50	CFAA	
C[C@H](c1ccc(Cl)cc1)n1cc([C@H](O)C2CC2)nn1	849151725	KRELIRSHMFYKSW-YMTOWFKASA-N	277.755	2.984	0	50	CFAA	
CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1	2023691	ALIOSIQUHNKJSY-UHFFFAOYSA-N	271.382	2.923	0	50	CFAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1	35636	HSMQXQUUMWQMJA-UHFFFAOYSA-N	267.210	2.748	0	50	CFAA	
COc1cccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)c1	79489	GKYXIPJQRXDVDL-QWRGUYRKSA-N	280.393	2.501	0	50	CFAA	
CC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3	83570	PHOCJILNWAFVTA-UHFFFAOYSA-N	286.327	2.948	0	50	CFAA	
Cc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1C	114585	OQRNIUACLKPVOI-UHFFFAOYSA-N	286.356	2.864	0	50	CFAA	
Cc1cccc(C(=O)O)c1NC(=O)COc1ccccc1	389998	WEYFMUFXSPLODL-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
CCSc1ccccc1C(=O)NC[C@H]1CCCO1	610797	RYPAVWNUMVTUOQ-LLVKDONJSA-N	265.378	2.707	0	50	CFAA	
Cc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1	950321	LZWCFEIKBXZKEE-UHFFFAOYSA-N	257.293	2.608	0	50	CFAA	
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21	1532046	RIOXQFHNBCKOKP-UHFFFAOYSA-N	290.323	2.572	0	50	CFAA	endogenous,in-man
CC(=O)c1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1	2729460	MLPFDTLCMOBABK-KGLIPLIRSA-N	289.331	2.719	0	50	CFAA	
Cc1ncsc1CN1CC2(COc3ccccc3C2)C1	2356152440	JCMDHBRVNDDLAM-UHFFFAOYSA-N	286.400	2.889	0	50	CFAA	
CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)cn1	4841486	WITFSIHNDSULOS-UHFFFAOYSA-N	271.773	2.594	0	50	CFAA	
CN(C1CCCCC1)S(=O)(=O)c1cc(F)ccc1F	6731464	ACCWRVBTMKHBDV-UHFFFAOYSA-N	289.347	2.918	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1	6742464	UEPZLHGOLKQHAJ-UHFFFAOYSA-N	298.745	2.676	0	50	CFAA	
C[C@H](Cc1ccccc1F)N1CCCC[C@H]1CO	8553363	BRNHCAQZRAUXMI-OCCSQVGLSA-N	251.345	2.604	0	50	CFAA	
CCOc1ccc2nc(NC(=S)N(C)C)sc2c1	9089668	BCRJGHBBWYQALY-UHFFFAOYSA-N	281.406	2.953	0	50	CFAA	
CCc1cnccc1C(=O)Nc1ccc(OC)cc1O	135433066	ZDVSDIRCETYYPG-UHFFFAOYSA-N	272.304	2.611	0	50	CFAA	
CCn1cc(C(=O)Nc2ccc(OC)cc2C)c(C)n1	2764655	MCVXOCSJMMXIFQ-UHFFFAOYSA-N	273.336	2.781	0	50	CFAA	
COC[C@H](NC(=O)NCc1cc2ccccc2o1)C1CC1	138188138	UTTIQJFSHGPAKD-AWEZNQCLSA-N	288.347	2.657	0	50	CFAA	
CC(C)c1csc(C(=O)NCC[C@H]2CCCN(C)C2)n1	67850398	QQRROMFPNQICNX-GFCCVEGCSA-N	295.452	2.728	0	50	CFAA	
C[C@H](c1ccccc1)n1c(CCc2ccccc2)n[nH]c1=O	67787655	HIIFFDTZMHGRBM-CQSZACIVSA-N	293.370	2.966	0	50	CFAA	
CO[C@H](c1ccccc1)c1nc(-c2ccc(CO)cc2)no1	20472577	XEWQCEVGRAJVLF-OAHLLOKOSA-N	296.326	2.965	0	50	CFAA	
Cc1ccccc1NC(=O)CN[C@@H](C)COc1ccccc1	65385418	IGQYTEOFZUCLKT-HNNXBMFYSA-N	298.386	2.991	0	50	CFAA	
O[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1ccc2ccccc2n1	359300590	MVCCRKYHJOQFJM-HYVNUMGLSA-N	298.386	2.601	0	50	CFAA	
CC(C)[C@@H]1CCCC[C@@H]1NC(=O)N(C)C[C@H]1CCN(C)C1	252668728	FKMNKGLAXVPNMQ-JYJNAYRXSA-N	295.471	2.794	0	50	CFAA	
CN(Cc1cccc2cccnc12)c1ncnc2[nH]cnc12	32593130	ONPXZSANRYZTAH-UHFFFAOYSA-N	290.330	2.538	0	50	CFAA	
CCc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1	1460460	BSVVCGJTMJHHTJ-LBPRGKRZSA-N	267.394	2.670	0	50	CFAA	
COc1cccc(NC(=O)c2ccc(-c3cc[nH]n3)o2)c1	32565446	HMMBPWVQGFRCTJ-UHFFFAOYSA-N	283.287	2.931	0	50	CFAA	
CC(C)(C)OC(=O)C1CCN(C[C@@H]2CCC(C)(C)O2)CC1	253428989	GFBIJFFJLIPYJW-AWEZNQCLSA-N	297.439	2.998	0	50	CFAA	
CCc1cc([C@@H]2CCCN2C(=O)N[C@@H](C)CC)on1	35511497	RQSYQNHKZKFIKD-JQWIXIFHSA-N	265.357	2.882	0	50	CFAA	
Cc1noc(C)c1CN1CCC[C@@H](C(=O)c2ccccn2)C1	216490738	DMQIRXINCQEWNH-CQSZACIVSA-N	299.374	2.781	0	50	CFAA	
O=C(NCC1CCCCCC1)[C@@H]1CCc2n[nH]cc2C1	333036272	DEDGCEOFKXRPLF-CYBMUJFWSA-N	275.396	2.601	0	50	CFAA	
C[C@@]12CC3CC([C@H](O)CN4CCOCC4)(C1)C[C@](C)(C3)C2	34065342	YPJDTIFSLVJTDN-MFJUZZNBSA-N	293.451	2.676	0	50	CFAA	
Cc1c(C(=O)O)cnn1-c1ccc(OC(F)(F)F)cc1	36047707	RDCSDRIEECLOOQ-UHFFFAOYSA-N	286.209	2.778	0	50	CFAA	
Cc1noc2ncnc(N3CC(C)(C)[C@@H]3c3cccnc3)c12	366108586	APSPTRNAPBXDGS-ZDUSSCGKSA-N	295.346	2.909	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)cc(C)n1	216175091	KFAZHYDTYDHVTI-JKSUJKDBSA-N	266.344	2.984	0	50	CFAA	
O=C(C1CCN(C2CC2)CC1)N1CCC[C@@H](C2CC2)C1	334984156	LUVXAADEWFYBDS-OAHLLOKOSA-N	276.424	2.509	0	50	CFAA	
CC(C)C[C@@H]1C[C@@H](N[C@@H]2CCn3ccnc32)CCO1	453183119	NLBDXCCTTPTULX-BFHYXJOUSA-N	263.385	2.511	0	50	CFAA	
CC(C)c1nccc(N2CC[C@@]3(CCCOC3)C2)n1	376481051	USQAKQZBMGWIQE-HNNXBMFYSA-N	261.369	2.607	0	50	CFAA	
CCCc1ccccc1NC(=O)N1CCC[C@@H](CO)C1	126441131	ZCVZCZFPJFMWDX-CYBMUJFWSA-N	276.380	2.875	0	50	CFAA	
Cc1ccc2c(c1)CN(Cc1cscn1)CCO2	285547933	MCBZLFPXGFQYKM-UHFFFAOYSA-N	260.362	2.846	0	50	CFAA	
C[C@@H](c1ncc(-c2ccccc2)o1)N1CC[C@H](C(=O)O)C1	178894228	JSSDRMMABXGHKR-AAEUAGOBSA-N	286.331	2.809	0	50	CFAA	
Cc1ccccc1N1C[C@@H](C)N(Cc2ccoc2)CC1=O	82097905	NDYPTNKMCWDROD-CQSZACIVSA-N	284.359	2.825	0	50	CFAA	
Cc1c[nH]cc1C(=O)Nc1cnn([C@H](C)C2CC2)c1	427995090	JNMIRJADYSFWAT-SNVBAGLBSA-N	258.325	2.743	0	50	CFAA	
CCCCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O	49546362	URAXTNICBUEDHM-UHFFFAOYSA-N	280.759	2.637	0	50	CFAA	
COCC1(C(=O)NCc2c(F)cccc2Cl)CCC1	97413239	DSGVTRKGQOKDRF-UHFFFAOYSA-N	285.746	2.912	0	50	CFAA	
Cc1cc(=O)c2ccccc2n1C[C@@H]1CCCCO1	95374093	ZWGSADAWAVBKQQ-ZDUSSCGKSA-N	257.333	2.879	0	50	CFAA	
Cc1noc(C)c1CN(C)C(=O)c1cc(CC(C)C)no1	92080382	JWNHLLKUSNGOLC-UHFFFAOYSA-N	291.351	2.750	0	50	CFAA	
N[C@@H]1CCO[C@@H](c2cccc(Br)c2)C1	238574217	WDMKSHMULLGORP-GHMZBOCLSA-N	256.143	2.628	0	50	CFAA	
COc1ccc(Cc2cnc([C@@H]3CCCN3)o2)cc1	96032190	ZVNZTCUFOOKOJV-AWEZNQCLSA-N	258.321	2.699	0	50	CFAA	
COc1ccc([C@@](O)(Cc2ccccn2)C2CC2)cc1	96027046	MBMHNVAGLKZPFR-QGZVFWFLSA-N	269.344	2.931	0	50	CFAA	
Oc1cccc(CN2CCO[C@H](Cc3ccccc3)C2)c1	181921466	YQRZKNPQIRRRCS-GOSISDBHSA-N	283.371	2.836	0	50	CFAA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@](C)(N)C2CC2)C1	299750493	NOQLSNKRQQMYNW-PMUMKWKESA-N	286.419	2.827	0	50	CFAA	
CCCSCCNC(=O)N1CCOc2ccccc2C1	534664258	BWAYISGZZGVTMO-UHFFFAOYSA-N	294.420	2.734	0	50	CFAA	
CO[C@H](C)c1cccc(-c2c(C)nn(CC(=O)O)c2C)c1	534649932	WEOUKQYVARRKGW-GFCCVEGCSA-N	288.347	2.959	0	50	CFAA	
O=C(Nc1cccc(F)c1)N1CCC2(CCO2)CC1	299783871	YVSNOWZPFBKTBC-UHFFFAOYSA-N	264.300	2.613	0	50	CFAA	
Cc1ncc(C(C)C)c(NC[C@@H]2CCCN(C)C2)n1	823770658	YHWRVALXDUMOJR-ZDUSSCGKSA-N	262.401	2.662	0	50	CFAA	
CC[C@H](C)C(=O)Nc1cccc(C(=O)N2CC=CC2)c1	822559354	OIUKAUNAGNXSDQ-LBPRGKRZSA-N	272.348	2.683	0	50	CFAA	
c1cc2c(NCCCC[C@@H]3CCCO3)nc[nH]c-2n1	820385554	NNRHJFHDZVSFQU-LLVKDONJSA-N	260.341	2.671	0	50	CFAA	
Cc1ncn(C)c1C(=O)N1CCC[C@H](c2ccccc2)C1	584898582	LAHCFNMDJBHLTL-HNNXBMFYSA-N	283.375	2.748	0	50	CFAA	
C[C@@H]1CCN(C(=O)[C@@H]2CCCOC2)[C@@H]2CCCC[C@@H]12	589901295	TVZAYSUTOPDTCI-APIJFGDWSA-N	265.397	2.840	0	50	CFAA	
Cc1nc(C)c(C)c(NCC(C)(C)N2CCCC2)n1	670452477	IZVXCOHBWMLMPY-UHFFFAOYSA-N	262.401	2.688	0	50	CFAA	
C[C@H](Nc1ccc(C(F)(F)F)cn1)C(=O)N1CC[C@@H]2C[C@@H]21	1875313428	NVMNVXMOQQMERE-NGZCFLSTSA-N	299.296	2.522	0	50	CFAA	
CCCCc1ncc(CNC[C@@H]2CCCCN2CC)[nH]1	952973758	DOZDGAJISHAIIR-HNNXBMFYSA-N	278.444	2.716	0	50	CFAA	
Nc1cc(N2CCO[C@@H](c3ccccc3)C2)c(Cl)cn1	891683911	MBQDNTUYOUOWEI-CQSZACIVSA-N	289.766	2.895	0	50	CFAA	
CCCc1cccc(CN2CC([C@H](C)C(=O)O)C2)c1	1776002859	IHCQZNPYTWQQHZ-LBPRGKRZSA-N	261.365	2.792	0	50	CFAA	
C=CC(=O)N1CCCC[C@H]1Cc1ccc(OC)cc1	1353216666	URDCQWNQDXVELK-AWEZNQCLSA-N	259.349	2.805	0	50	CFAA	
COC(=O)c1sc(N)nc1-c1cccc(Cl)c1	38537144	JVRZGXBKKHCLFW-UHFFFAOYSA-N	268.725	2.832	0	50	CFAA	in-vitro
CN(C)c1ncccc1NC(=O)c1nccc2ccccc12	170669329	NCRGGCMCDSIRAZ-UHFFFAOYSA-N	292.342	2.948	0	50	CFAA	
ClC(Cl)=CCN1CCC(OC[C@H]2CCOC2)CC1	585094342	MFYBMTIMYUVQJZ-NSHDSACASA-N	294.222	2.823	0	50	CFAA	
Cc1noc(C)c1Cc1nc(Cc2cccs2)no1	225555835	LMTWNBXOKYCVNC-UHFFFAOYSA-N	275.333	2.918	0	50	CFAA	
COCCC[C@H]1CCCCN1C(=O)CCSC	1506426878	JVFDJTVLCBOTJE-GFCCVEGCSA-N	259.415	2.547	0	50	CFAA	
CCOC(=O)c1c[nH]c2c(C)ccc(Cl)c2c1=O	18254715	WTKGYGUNJMKMLV-UHFFFAOYSA-N	265.696	2.667	0	50	CFAA	in-vitro
COC[C@H](CNC(=O)Cc1sc(C)cc1C)C(C)C	1615038850	SGYRLGWJIYTYBF-ZDUSSCGKSA-N	283.437	2.942	0	50	CFAA	
NC1(C(=O)NCC[C@@H]2CCC(F)(F)C2)CC2(CCC2)C1	1615551341	AXNCZFIVYHPNEY-NSHDSACASA-N	286.366	2.590	0	50	CFAA	
CC(C)c1nnc(CN2c3ccccc3C[C@]2(C)CO)o1	1615551740	NMYHUMIDTXGOOV-MRXNPFEDSA-N	287.363	2.507	0	50	CFAA	
CC1(CS(=O)(=O)N[C@@H]2CCc3cc(F)ccc32)CC1	1615604939	HESDAPIEKLMXQA-CYBMUJFWSA-N	283.368	2.533	0	50	CFAA	
CC(C)(NC(=O)[C@@H]1CCCc2ccccc21)c1ncccn1	1646191156	PFLREEMDAMADDF-OAHLLOKOSA-N	295.386	2.948	0	50	CFAA	
CC(=O)c1cnc(N2CC(Oc3ccccc3C)C2)nc1C	1772702955	YIWBEQNFZAEURZ-UHFFFAOYSA-N	297.358	2.564	0	50	CFAA	
C[C@]12C[C@H]1CN(C(=O)c1cc(-c3ccccc3)on1)C2	1772815901	BURUBXYEOQZIJO-BLLLJJGKSA-N	268.316	2.824	0	50	CFAA	
CSCCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1	12431995	LESPAVLSRLMVGV-AWEZNQCLSA-N	296.411	2.982	0	50	CFAA	
O=C([C@H](Cc1ccccc1)n1cccc1)N1CCCC1	5055318	HIKUNRFWESJCSW-INIZCTEOSA-N	268.360	2.894	0	50	CFAA	
Cc1cc(NC(=O)[C@@H](C)Oc2ccc(F)cc2F)no1	13744828	NJOGGQWGNFFULS-MRVPVSSYSA-N	282.246	2.667	0	50	CFAA	
CC(C)N[C@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl	19535193	WTXCIZXAOYIFKJ-SECBINFHSA-N	299.585	2.704	0	50	CFAA	
NCCc1ccc(NC(=O)OCc2ccccc2)cc1	169725147	KNEJBNSHORSFKK-UHFFFAOYSA-N	270.332	2.937	0	50	CFAA	
CN(C)C1CCN(c2cnccc2C(F)(F)F)CC1	169725750	PXGGDAFTJWQFPJ-UHFFFAOYSA-N	273.302	2.631	0	50	CFAA	
COC(=O)/C=C/OC(=O)c1ccc(C(F)(F)F)cc1	2585605	PCVMIBKJGDEZEK-VOTSOKGWSA-N	274.194	2.549	0	50	CFAA	
CC1CCC(O)(CNC(=O)c2[nH]ccc2C2CC2)CC1	621093547	JLYQUOCWHZWMHA-UHFFFAOYSA-N	276.380	2.563	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CNC(=O)C1CC1	229802642	SXYSPAQGFFERFW-BNOWGMLFSA-N	281.396	2.517	0	50	CFAA	
CCCc1nnc(N2C[C@H]3CC[C@@H](C2)N(CCC)C3)s1	248202227	WSYVGNBUZRKFGU-STQMWFEESA-N	294.468	2.801	0	50	CFAA	
C[C@@H]1CN(C(=O)C2(C(=O)O)CC2)CC[C@H]1c1ccccc1	154931860	UCMROHZYIYSEMK-TZMCWYRMSA-N	287.359	2.503	0	50	CFAA	
CCc1nn(C)cc1NC(=O)NCC(C)(C)CC	390835427	NPIZYAQAJLNWDR-UHFFFAOYSA-N	252.362	2.540	0	50	CFAA	
NC1(c2noc(C3(Cc4cccc(Cl)c4)CC3)n2)CC1	905324598	KNZNDKDQKZAPOQ-UHFFFAOYSA-N	289.766	2.945	0	50	CFAA	
COc1ncc(-c2cccc(N3CCCNC3=O)c2)cc1C	906191152	UABGQMGRGCUUOI-UHFFFAOYSA-N	297.358	2.985	0	50	CFAA	
COc1ccc(CC(=O)Nc2n[nH]cc2C2CC2)c(C)c1	823474710	LKLAXJFZNIKMQV-UHFFFAOYSA-N	285.347	2.785	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1NC(=S)NC1CCCCC1	16183593	WWSKCEVVJZTNLB-TXEJJXNPSA-N	269.458	2.961	0	50	CFAA	
CC1(C)CNCc2c1ccc(F)c2Br	1857783034	KJPBGFAXNFUYHX-UHFFFAOYSA-N	258.134	2.969	0	50	CFAA	
O=C(Cc1ccsc1)N1CCCC[C@@H]1c1cn[nH]c1	113892163	AZFIXTGTAFIQFQ-CYBMUJFWSA-N	275.377	2.768	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1Cc1cnc(Cl)s1	240465847	GASUSFSUFUOXLM-NWDGAFQWSA-N	285.844	2.855	0	50	CFAA	
C[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(N)c1	178604964	NYEHNVULQYJEIU-GFCCVEGCSA-N	266.344	2.856	0	50	CFAA	
COc1ccc(C(=O)Nc2cccc(O)c2)cc1OC	243741	SBSDCTKTYINSMN-UHFFFAOYSA-N	273.288	2.662	0	50	CFAA	
CCOc1ccccc1-c1nnc(NC(=O)c2cc[nH]c2)o1	2100477206	PTMBQOQMJWZBCW-UHFFFAOYSA-N	298.302	2.716	0	50	CFAA	
C[C@H](NCc1cn2ccccc2n1)c1cnc2sccn12	2325775747	RHVCUZALXRALLG-NSHDSACASA-N	297.387	2.894	0	50	CFAA	
CCOc1ccc(-c2cn(-c3ccc(F)nc3)nn2)cc1	2325818234	RXSFGSROMQNZIL-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@H](CC(=O)O)C2)C1	953109467	ZOVJCKZYGYSXJQ-NHYWBVRUSA-N	283.368	2.888	0	50	CFAA	
CC(=O)N1N=C(c2ccc(F)cc2)OC12CCCC2	186315	GJJWSTQRYYGBDV-UHFFFAOYSA-N	262.284	2.636	0	50	CFAA	
COC1=C(Cc2ccccc2)C(=O)O[C@@H]2C=CC=C[C@H]12	245030	UYNKEULYIVASCJ-DZGCQCFKSA-N	268.312	2.797	0	50	CFAA	
CCc1c(C)sc(NC(=O)c2ccc(C)o2)c1C(N)=O	376164	FMJMNZRJMZNNEF-UHFFFAOYSA-N	292.360	2.872	0	50	CFAA	
Cc1ccc(NC(=O)CSc2nccc(C)n2)cc1	419460	JYVZSAPPEFXKDQ-UHFFFAOYSA-N	273.361	2.824	0	50	CFAA	
COc1ccccc1NC(=S)NCCc1ccccn1	472972	MDBATCYZFYOFOW-UHFFFAOYSA-N	287.388	2.619	0	50	CFAA	
COc1cccc(C(=O)Nc2ccccc2C(=O)O)c1	3029993	SQXARJDEAYVCIL-UHFFFAOYSA-N	271.272	2.646	0	50	CFAA	
Cc1cccc(NC(=O)N2CCC3(CC2)OCCO3)c1C	6726183	HLIQRXHMPJSJHH-UHFFFAOYSA-N	290.363	2.674	0	50	CFAA	
CCOc1ccc(CNC(C)(C)CO)cc1Cl	10473850	UBQOWQXMWHBLFL-UHFFFAOYSA-N	257.761	2.599	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1C	100811774	AECUEAOXIHXISY-BETUJISGSA-N	255.317	2.759	0	50	CFAA	
CCN(C/C=C/c1ccccc1)C(=O)CCN1CCCO1	55211193	IYQNVCAPCZQKNV-UXBLZVDNSA-N	288.391	2.576	0	50	CFAA	
Cc1cc2ccccc2nc1N1CCC2(CC1)CNC(=O)C2	67678502	QZZVTQNSJAECQD-UHFFFAOYSA-N	295.386	2.650	0	50	CFAA	
CN(C)CCNCCOc1ccc(-c2ccccc2)cc1	20418868	TWKSPPWABGWIKG-UHFFFAOYSA-N	284.403	2.884	0	50	CFAA	
OC[C@H](C[C@H](O)c1ccccc1)Nc1ccccc1	22017399	BXDZWKOPJHTGKB-HOTGVXAUSA-N	257.333	2.583	0	50	CFAA	
O[C@]1(Cc2cccc(Cl)c2)CCN(c2ccccn2)C1	253420628	SUYPZDUDAGTDLF-INIZCTEOSA-N	288.778	2.919	0	50	CFAA	
O[C@@H](CNc1ccccn1)COc1ccc(Cl)cc1	35672033	YBAAOQGBIZDUAN-LBPRGKRZSA-N	278.739	2.587	0	50	CFAA	
CC(=O)c1cc(C(=O)N(C)Cc2c(C)noc2C)cs1	67514497	ITSFVECODSRWHD-UHFFFAOYSA-N	292.360	2.828	0	50	CFAA	
C[C@@](O)(CS(=O)(=O)Cc1ccccc1)c1ccccc1	3135077	GVCDQCOBXVFDJU-MRXNPFEDSA-N	290.384	2.509	0	50	CFAA	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)O	3883343	IUBXHQJAWYBEDN-UHFFFAOYSA-N	266.684	2.872	0	50	CFAA	
O=C(/C=C/c1ccnc(Cl)c1)N1C[C@H]2CC[C@H]1C2	151215866	UKAZOOWROJPDKK-LZUDYNRMSA-N	262.740	2.759	0	50	CFAA	
Cc1cc([C@H]2CCCN2C(=O)c2ccoc2C)no1	31159780	MZIDAGFBTOQOQV-CYBMUJFWSA-N	260.293	2.862	0	50	CFAA	
O=C(Cc1ccoc1)N[C@@H](Cc1ccccc1)C1CC1	125463048	RTCKBKKJQUCIKT-INIZCTEOSA-N	269.344	2.960	0	50	CFAA	
CC[C@@H](Cn1ccnc1)n1cnc2cccc(C)c2c1=O	32590378	KIVQGAXFPSBJKI-ZDUSSCGKSA-N	282.347	2.553	0	50	CFAA	
COc1ccc(CNC2CC2)cc1OCc1ccncc1	34817565	PZLMYNGAFIXLFE-UHFFFAOYSA-N	284.359	2.921	0	50	CFAA	
CC[C@@H](CO)NCc1ccc(C)c(Br)c1	133308083	OPLABAVZYQRALN-NSHDSACASA-N	272.186	2.618	0	50	CFAA	
C/C=C/C=C/C(=O)N[C@](C)(CO)C1CCCCC1	157830735	QUYRJPGWTHDQNQ-QEOSEBQHSA-N	251.370	2.566	0	50	CFAA	
CC(C)CC(C)(C)C(=O)N1CC[C@H]([C@@H]2CCOC2)C1	374398647	KLUIVGZXZDFMCA-UONOGXRCSA-N	267.413	2.944	0	50	CFAA	
Cc1cc(CN(C)C(=O)C[C@@H](C)c2c(C)noc2C)no1	129859284	ZUFLZODOSSCVST-SECBINFHSA-N	291.351	2.740	0	50	CFAA	
C[C@]1(NC(=O)c2coc3ccc(F)cc23)CCCOC1	335495134	HDFBJDDETDTICP-HNNXBMFYSA-N	277.295	2.871	0	50	CFAA	
CC[C@](C)(CO)NC(=O)[C@@H]1C[C@H]1c1ccccc1Cl	241897351	TXYNMQWOBASHKQ-YWPYICTPSA-N	281.783	2.721	0	50	CFAA	
C[C@@H](NC(=O)c1cnc[nH]1)c1cc2ccccc2o1	338031524	STGRVIDWJSMZHD-SECBINFHSA-N	255.277	2.647	0	50	CFAA	
Nc1ccc(OC2CCOCC2)c(Br)c1	43597794	UMQGSFNZRGQLFW-UHFFFAOYSA-N	272.142	2.589	0	50	CFAA	
CO[C@](C)(CNc1cccc(C(=O)O)n1)c1ccccc1	263407317	LCWREDGERVYGJP-MRXNPFEDSA-N	286.331	2.754	0	50	CFAA	
COC(=O)c1cc(Br)nc(C(F)(F)F)c1	238341144	SCINWPLRLUFEBW-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
Cc1nc(C)c(CN(C)C[C@@H]2COc3ccccc3O2)o1	239782380	COBXOPBCUMDIJX-CYBMUJFWSA-N	288.347	2.563	0	50	CFAA	
Cc1ncnc(N(C)Cc2n[nH]c3c2CCCCC3)c1C	91574647	SOHMOZPRZHLASK-UHFFFAOYSA-N	285.395	2.722	0	50	CFAA	
Cc1ccccc1N1CCCN(C(=O)c2ccc[nH]2)CC1	91550956	XJSHXZDQNVQTHH-UHFFFAOYSA-N	283.375	2.676	0	50	CFAA	
CCc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	140048642	VNTFGTVXZYIUSF-DDHJSBNISA-N	287.359	2.934	0	50	CFAA	
C[C@@H]1CN(c2nc3ccccc3s2)C[C@@]1(O)C1CC1	91416850	LPENYPCPWHNXEV-BMIGLBTASA-N	274.389	2.894	0	50	CFAA	
COc1c(C)cc(NC(=O)N2CCCC[C@@H]2CO)cc1C	96160178	CBPHSDDNHWXMFL-CQSZACIVSA-N	292.379	2.691	0	50	CFAA	
C[C@H]1CC=CC[C@]1(CO)[C@@H](O)[C@H]1CC=CC[C@H]1C	248139237	DYORTRUMFAYXEK-OLMNGRFOSA-N	250.382	2.914	0	50	CFAA	
Brc1cncc(N[C@H]2CCN3CCC[C@H]3C2)c1	252711592	JZYRIWOZBWKTRC-AAEUAGOBSA-N	296.212	2.883	0	50	CFAA	
CCOCC1(CNC(=O)c2cccc(F)c2OC)CCC1	534576709	CQASKDQRMHEIGK-UHFFFAOYSA-N	295.354	2.771	0	50	CFAA	
Cc1cc2c(cc1CN1CC(Oc3ccccc3)C1)OCO2	825151075	HPERFVIIOUIAHL-UHFFFAOYSA-N	297.354	2.987	0	50	CFAA	
c1ccc(CCN2CC[C@@H](C3CCNCC3)C2)cc1	71422253	PAUPVPHCSXHNKM-QGZVFWFLSA-N	258.409	2.551	0	50	CFAA	
C=CC(=O)N1CCCc2cc(C(=O)N(CC)CC)ccc21	1875371756	LEELMLKKBIEFFR-UHFFFAOYSA-N	286.375	2.634	0	50	CFAA	
CN(C)Cc1ccccc1CN(C)C(=O)[C@H]1CC1(C)C	952872187	JQAYRQMVKVZRJP-OAHLLOKOSA-N	274.408	2.753	0	50	CFAA	
OCC[C@@H](CN[C@@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1	888098965	RZDXOOJZIKRJHG-PQEBFOHHSA-N	257.377	2.707	0	50	CFAA	
O=C(Nc1ccsn1)[C@H](C[C@H]1CCCO1)C(F)(F)F	1417575760	ZWKYSRQFLRUUPR-SFYZADRCSA-N	294.298	2.829	0	50	CFAA	
COc1ccc(C[C@@H](C)NN2CCCCC2)cc1OC	19169878	OYKUNCVSURARBS-CYBMUJFWSA-N	278.396	2.625	0	50	CFAA	
CCc1nc(C)sc1C(=O)N[C@H]1[C@H](CC)[C@@H]2OCC[C@H]12	1565516534	LNYGIGKLNFQGLA-LFSVMHDDSA-N	294.420	2.557	0	50	CFAA	
CCOC(=O)C(O)(c1cccs1)c1cccs1	39274460	UPTVHSCRWQCIOS-UHFFFAOYSA-N	268.359	2.609	0	50	CFAA	in-vitro
CN(C)C[C@H](O)COc1c(Cl)cc(Cl)cc1Cl	303730	IELWSMOKSKLORL-QMMMGPOBSA-N	298.597	2.948	0	50	CFAA	
Cc1ccc(S(=O)(=O)N2CC=C(C(C)(C)C)CC2)cn1	408450322	IWUAXSYPQBTBTC-UHFFFAOYSA-N	294.420	2.757	0	50	CFAA	
CC[C@@]1(C)NC(=O)N(CCc2c[nH]c3cccc(C)c23)C1=O	277662190	FPVSCIFSEODVRH-QGZVFWFLSA-N	299.374	2.739	0	50	CFAA	
C[C@@H](C(=O)NC1CCCC1)N1CCCC(C)(C)CC1	170639831	XRBGRPYEYKHOOS-ZDUSSCGKSA-N	266.429	2.946	0	50	CFAA	
Cc1nnc(NCc2cnc(-c3ccco3)s2)o1	170615809	XPZZWIMWMKXICS-UHFFFAOYSA-N	262.294	2.707	0	50	CFAA	
O=C(N[C@@H]1CC[C@@H](Cc2ccccc2)C1)[C@@H]1CCCO1	187760266	NZNFAVCSJFWZSE-XHSDSOJGSA-N	273.376	2.693	0	50	CFAA	
CCn1ccnc1[C@H]1CCCCN1C(=O)C1=COCCC1	281710027	HRVZRXYMGJCMCJ-CQSZACIVSA-N	289.379	2.651	0	50	CFAA	
Cc1ccc(Br)cc1CNC(=O)c1ccon1	188568788	STAYXHWTFMYQJY-UHFFFAOYSA-N	295.136	2.676	0	50	CFAA	
COc1cc(NC(=O)c2c(C)nn(C)c2C)ccc1Cl	194885617	HIHQSQFCRMUGRD-UHFFFAOYSA-N	293.754	2.951	0	50	CFAA	
CC(C)(C)NC(=O)N1CCC[C@@H](OCc2ccccn2)C1	1506396432	GJOWMSNFUZYXHZ-CQSZACIVSA-N	291.395	2.571	0	50	CFAA	
Cc1ccc(N2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)nn1	215089585	WBDZUUVOYJRANR-AEFFLSMTSA-N	297.402	2.605	0	50	CFAA	
Cc1cc(Cl)cc(C(=O)N2CCC(C(=O)O)CC2)c1	157483077	JOXGPLGOSCDTQT-UHFFFAOYSA-N	281.739	2.585	0	50	CFAA	
O=[S@](CC[S@@](=O)c1ccccc1)c1ccccc1	33937660	CSZMCUCIIIAHQD-ROUUACIJSA-N	278.398	2.602	0	50	CFAA	in-vitro
CC(C)=CCC/C(C)=C/CN1CCC([C@@H](O)CO)CC1	1772816399	LKBVHNROASFJJQ-QRMGNNRRSA-N	281.440	2.744	0	50	CFAA	
Cc1cscc1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21	250897590	KUSOZLNNVBAUNT-UHTWSYAYSA-N	293.388	2.914	0	50	CFAA	
C[C@H]1CN(C(=O)COc2cccc3ccccc23)C[C@H](C)O1	5065538	JDFJICNWEUMKPD-KBPBESRZSA-N	299.370	2.854	0	50	CFAA	
O[C@H]1/C(=C/c2ccccc2Br)N2CCC1CC2	15016998	DKLUWTUOBHTLLP-RNQWEJQRSA-N	294.192	2.877	0	50	CFAA	
O=C(O)c1ccc(CSCc2ccc(C(=O)O)o2)o1	15856716	JONPDGAUXNMHRT-UHFFFAOYSA-N	282.273	2.702	0	50	CFAA	
CCOC(=O)[C@@H]1CCCN(Cc2cccc(C)c2)C1	237919	ACXKBSSRVBDYHM-OAHLLOKOSA-N	261.365	2.770	0	50	CFAA	
CCc1ccncc1NC(=O)c1ccn(CC(C)C)n1	911901939	OXHKKGBOMNJQSI-UHFFFAOYSA-N	272.352	2.749	0	50	CFAA	
COc1ccc(C(=O)N2CCCCCC2)cc1OC	239595	UOXYBILWTFYFSH-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
CCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl	2179455	RHTKUNOPNDOKLV-UHFFFAOYSA-N	298.191	2.690	0	50	CFAA	
COc1cc2c(cc1OC)CN(Cc1ccoc1)CC2	3684205	FWTTVILWISJYAU-UHFFFAOYSA-N	273.332	2.855	0	50	CFAA	
COc1ccc(CC[C@@H](C)NC[C@H]2CCCO2)cc1	12383433	NRQSMLWHXBQLBA-CZUORRHYSA-N	263.381	2.785	0	50	CFAA	
c1nc(N[C@@H]2C[C@@H]2C2CCCCC2)c2[nH]cnc2n1	301341324	IPIXTKHHJPOGRQ-GHMZBOCLSA-N	257.341	2.734	0	50	CFAA	
Cc1nnc(SCc2ccon2)n1-c1ccccc1	104296	FQIXOWLJKILVDO-UHFFFAOYSA-N	272.333	2.856	0	50	CFAA	
CCOC(=O)C1=C(C)N(C)C(SC)=N[C@H]1c1ccco1	52158	GEYWTRJTSPWUQV-LBPRGKRZSA-N	294.376	2.822	0	50	CFAA	
CC[C@@]1(c2cccc(OC)c2)CCCCN(C)C1=O	86295	AFBQUXAODCBPRJ-INIZCTEOSA-N	261.365	2.985	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)nc1	226558	KQGXAGGKSAEMGN-UHFFFAOYSA-N	282.752	2.844	0	50	CFAA	
COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2	298413	XUXBOSSCMLZGTA-UHFFFAOYSA-N	276.288	2.537	0	50	CFAA	biogenic,in-vitro
Cc1cccc(CN2CCC(C(=O)NC(C)C)CC2)c1	819276	MOQADKICHSAEPV-UHFFFAOYSA-N	274.408	2.732	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2ccccc2[C@H]1C(=O)O	2379485	BBMCBMREDOQCDU-NSHDSACASA-N	263.293	2.563	0	50	CFAA	
COc1cccc(OCCNCc2ccccc2)c1	2824199	HYCWZCKOVPSMRC-UHFFFAOYSA-N	257.333	2.864	0	50	CFAA	
CCc1nnc2sc(CCc3ccccc3)nn12	4487548	GSTOKPGVKGNARD-UHFFFAOYSA-N	258.350	2.533	0	50	CFAA	
CCOC(=O)CSc1nnc(-c2ccco2)n1C(C)C	6725589	ONZWNODCFOLFRP-UHFFFAOYSA-N	295.364	2.774	0	50	CFAA	
Cn1cc([C@@H](OC(=O)OC(C)(C)C)C(F)(F)F)cn1	113300267	CNSIRPUJJXMVNR-MRVPVSSYSA-N	280.246	2.975	0	50	CFAA	
Cc1nc(CC2CCOCC2)n(-c2ccc(F)cc2)n1	65385715	ZQQGPRMVGHJUDP-UHFFFAOYSA-N	275.327	2.684	0	50	CFAA	
Cc1ccc(CN2CCC(C(=O)N3CCCC3)CC2)cc1	20102909	DPELQOMGIMLYDU-UHFFFAOYSA-N	286.419	2.829	0	50	CFAA	
CCOCCC(=O)N(Cc1ccncc1)[C@H](C)CC	65407441	CPBYNDSQKJCOBB-CYBMUJFWSA-N	264.369	2.635	0	50	CFAA	
Cn1cc(-c2n[nH]c3c(Br)cccc23)cn1	170622780	GIQPUGGBJKKZEC-UHFFFAOYSA-N	277.125	2.726	0	50	CFAA	
C/C(=C\c1ccco1)CN1CCC[C@]2(CCNC2)C1	67674964	BXOYCRAQIMQUTH-HFQYIWAZSA-N	260.381	2.758	0	50	CFAA	
C[C@H](CN1CCCCCC1)NCc1ccc2nonc2c1	67773690	PYVZLAHUVKMDDK-CYBMUJFWSA-N	288.395	2.577	0	50	CFAA	
Cc1cccc([C@H](C(=O)N(C)Cc2ccco2)N(C)C)c1	65535093	GKZCXSWXSUYYGT-MRXNPFEDSA-N	286.375	2.849	0	50	CFAA	
Cc1cccnc1[C@H](C)N1Cc2ncccc2C1=O	65507397	UMYBVAJQAYRFAT-NSHDSACASA-N	253.305	2.502	0	50	CFAA	
Cc1ccc(C(=O)N(C)C[C@H]2CCc3nccn3C2)c(C)c1	328620200	GUOXJQJPILPKOL-OAHLLOKOSA-N	297.402	2.835	0	50	CFAA	
N=c1sc2c(n1CC(=O)c1ccccc1)CCCC2	4109943	PRBCIQGLPCKSHO-UHFFFAOYSA-N	272.373	2.791	0	50	CFAA	
C[C@@H](NC1CC(n2cccn2)C1)[C@H](c1ccccc1)N(C)C	606445261	ONDRYTZDUQWVKP-AGERRDQYSA-N	298.434	2.868	0	50	CFAA	
CC(C)c1cc(=NCc2cccc3c2OCCCO3)[nH]cn1	330343113	BQAMJCZRMPJRIP-UHFFFAOYSA-N	299.374	2.795	0	50	CFAA	
CC[C@@H](C)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1	363273733	UBXXQBJEGXFVLT-CYBMUJFWSA-N	292.398	2.952	0	50	CFAA	
Cc1ccsc1-c1nccn1CCSc1cn[nH]n1	72168508	OWEDXHOFNNNAPC-UHFFFAOYSA-N	291.405	2.830	0	50	CFAA	
COCCN(CC(F)(F)F)C(=O)c1ccc(Cl)cc1	130362914	LTOAGECIJIOUHA-UHFFFAOYSA-N	295.688	2.991	0	50	CFAA	
CC(=O)N1CCC[C@@H](CNC2C3CC4CC(C3)CC2C4)C1	336080616	GCIJPIBUOZLCMX-CXTNYUCXSA-N	290.451	2.659	0	50	CFAA	
Cc1ccc2c(c1)N(Cc1cncnc1)C[C@H](C)O2	131249045	BGVYWYYRMQKAAX-LBPRGKRZSA-N	255.321	2.573	0	50	CFAA	
CCS[C@@H]1CC[C@H](N[C@H]2CCN(CC)C[C@@H]2C)C1	241588374	PCPAWUNGKCLTJV-XQLPTFJDSA-N	270.486	2.981	0	50	CFAA	
O=C1C[C@@H](c2ccccc2F)c2nc3n(c2N1)CCCC3	71315688	QCBZHBJQOPZLHQ-NSHDSACASA-N	285.322	2.833	0	50	CFAA	
CC(C)CN1C(=O)CC[C@H]2CN(c3ccccn3)CC[C@H]21	72435764	AZKWCWAYNHAXFS-LSDHHAIUSA-N	287.407	2.555	0	50	CFAA	
CC[C@H]1CN(CC(F)F)CCC(=O)N1Cc1ccccc1	71763476	WQDVSSVYJZVFOI-AWEZNQCLSA-N	296.361	2.765	0	50	CFAA	
COc1cc(C(=O)NCCc2scnc2C)ccc1F	214995558	KPEOQNRUBISWBF-UHFFFAOYSA-N	294.351	2.572	0	50	CFAA	
COc1cccc2sc(NC(=O)[C@H]3CCCCO3)nc12	160117737	MFLDOXOUBOPEOG-SNVBAGLBSA-N	292.360	2.813	0	50	CFAA	
CC[C@]1(C)CCN(C(=O)CCc2cncs2)C1	342859724	WPOVYWPEULAPJM-CYBMUJFWSA-N	252.383	2.724	0	50	CFAA	
C[C@@H]1CCCN(C(=O)COc2cccc(Cl)c2)C1	49535524	JHWQXPPLUAFBTD-LLVKDONJSA-N	267.756	2.977	0	50	CFAA	
C[C@H](C(=O)NCCCCc1ccccc1)n1cccn1	426386848	DIKHIGNMSYUJGH-CQSZACIVSA-N	271.364	2.583	0	50	CFAA	
Cc1ccc(CNC(=O)[C@@H]2CC23CC3)c2cccnc12	426383179	WQLRKULBSIDXTD-AWEZNQCLSA-N	266.344	2.960	0	50	CFAA	
N[C@H]1CCCN(Cc2[nH]c3ccccc3c2Cl)C1	426712017	JFBAWBIUYAAAKI-JTQLQIEISA-N	263.772	2.744	0	50	CFAA	
NC[C@H]1CCCN(C2CCc3ccccc3CC2)C1	426401869	MCCHRWKZGQHPML-CQSZACIVSA-N	258.409	2.605	0	50	CFAA	
Cc1noc(C)c1CN1CCC[C@](CO)(CC2CC2)C1	91943580	AMJCHNYVBVTHDK-INIZCTEOSA-N	278.396	2.666	0	50	CFAA	
CC(C)[C@]1(O)CN(c2noc(-c3ccccc3)n2)C[C@H]1C	91486876	OSOGTMXJXDWIQF-MLGOLLRUSA-N	287.363	2.580	0	50	CFAA	
Cc1cc(CCCn2ccnc2)nc(N2CCCCC2)n1	91574787	LRGAYLCWKMKDSP-UHFFFAOYSA-N	285.395	2.605	0	50	CFAA	
COc1ccc(C(N)=O)cc1-c1cccc(N(C)C)c1	96153929	HSSZTFIKAMRJAD-UHFFFAOYSA-N	270.332	2.527	0	50	CFAA	
CCCCSc1ncc(CN2CCC[C@@H](N)CC2)cn1	97259150	RYPZPDSSCNOYID-CQSZACIVSA-N	294.468	2.682	0	50	CFAA	
CCN(CCN(C)C)CC1=CC[C@H]2C[C@H]1C2(C)C	239432783	WKPFTOAVJMKKSS-LSDHHAIUSA-N	250.430	2.862	0	50	CFAA	
C[C@@H](O)c1cccc(-c2cccc(-n3cccn3)c2)n1	96148578	DYULDRSMDMWJSH-GFCCVEGCSA-N	265.316	2.988	0	50	CFAA	
CC(C)N1CC[C@@H](CN2C(=O)CSc3ccccc32)C1	95358981	GRVCTRDGPJECMR-CYBMUJFWSA-N	290.432	2.856	0	50	CFAA	
COCCC[C@]1(CO)CCCN(C(=O)CC2CCCC2)C1	92045730	LKQKACACXHDBKD-QGZVFWFLSA-N	297.439	2.594	0	50	CFAA	
O=C(C1CCCC1)N1CC[C@@H](Cc2ccc(CO)cc2)C1	91779443	JUERMBFPDJCRSE-INIZCTEOSA-N	287.403	2.760	0	50	CFAA	
CCCn1nc([C@@H]2CCOC2)nc1-c1ccc2c(c1)CCO2	97743497	SRDQOUZZVMAHQD-CQSZACIVSA-N	299.374	2.794	0	50	CFAA	
Cc1noc(C)c1NC(=O)N(C)Cc1cc(C2CC2)[nH]n1	96162042	VGGSYRHBBFPLNW-UHFFFAOYSA-N	289.339	2.556	0	50	CFAA	
CC[C@@H](C(=O)NCCc1sccc1C)n1cccn1	91469048	RCVJXTQLAVNNOE-LBPRGKRZSA-N	277.393	2.563	0	50	CFAA	
COc1cccc2c1OC[C@H](Cc1ccc(C)nn1)C2	95356406	MDIWSWKYWWVIRS-LBPRGKRZSA-N	270.332	2.587	0	50	CFAA	
O=C(NCC[C@H]1CCCOC1)c1ccc2c(c1)CCC2	529597013	KMOGUGIFOGXESP-CYBMUJFWSA-N	273.376	2.722	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(C(=O)c2cc(C)no2)C1	91794577	PUQGCJGTPQECNH-MRXNPFEDSA-N	292.379	2.554	0	50	CFAA	
Nc1n[nH]c2ccc(CC[C@H]3COc4ccccc4O3)cc12	244741872	NYFUFSPEVFWLIN-LBPRGKRZSA-N	295.342	2.918	0	50	CFAA	
COc1ccnc(CN(C)Cc2cc(C)cc(C)n2)c1	244633466	GDOJAMSSQUJFQS-UHFFFAOYSA-N	271.364	2.734	0	50	CFAA	
CC(=O)O[C@H]1[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C[C@H]1C	257425742	GJSSYQDXZLZOLR-NFOYKNFOSA-N	298.386	2.689	0	50	CFAA	endogenous,in-man
Cc1cccc([C@@H](C)NS(=O)(=O)CC2CCCC2)n1	534658152	JWFPXCWOADEBMJ-GFCCVEGCSA-N	282.409	2.561	0	50	CFAA	
OC1(CCN[C@H]2CCN(c3ccc(F)cc3)C2)CCCC1	584885843	NCZPULIWGZNJHE-HNNXBMFYSA-N	292.398	2.689	0	50	CFAA	
CC(C)c1nnc(N(C)CCN(C)C2CCCC2)s1	670447787	HSVAVDACYWCHKR-UHFFFAOYSA-N	282.457	2.972	0	50	CFAA	
Cc1onc(-c2ccc(Br)cn2)c1C(=O)O	675057904	QUAQWXSXEFSIDJ-UHFFFAOYSA-N	283.081	2.506	0	50	CFAA	
C[C@H](c1ccccn1)N1CCC([C@H]2NCC2(C)C)CC1	952876896	HICPBEFDLNSJPG-CZUORRHYSA-N	273.424	2.853	0	50	CFAA	
CCCC[C@H]1C=CCN1S(=O)(=O)c1ccccc1F	952869476	LIWSBDFTADSKHO-LBPRGKRZSA-N	283.368	2.945	0	50	CFAA	
CCCOc1c(Cl)cccc1NC(=O)[C@@H]1C=CCN1	952982058	VCLXQPIDCHBPAD-LBPRGKRZSA-N	280.755	2.595	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)N1CC[C@H](c2ccon2)C1	1775999116	OFCNFWMGYUSOFR-LBPRGKRZSA-N	290.750	2.887	0	50	CFAA	
CCCNC(=O)c1ccc(Br)c(OC)c1	38537166	ZVZWWSFZPXHPKW-UHFFFAOYSA-N	272.142	2.598	0	50	CFAA	in-vitro
COC(=O)c1cc2c(F)cc(F)cc2nc1Cl	675051794	UFQBHTXJWWUPSY-UHFFFAOYSA-N	257.623	2.953	0	50	CFAA	
CCc1cc2c(N3CCCOC[C@@H]3C)ncnc2s1	676491911	BUCIGMVPUNFERV-JTQLQIEISA-N	277.393	2.869	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](c2ccccc2)C[C@@H]1C	172095747	FDSFWEHYLAUGCZ-LRDDRELGSA-N	297.402	2.974	0	50	CFAA	
Cc1cc(F)c2c(c1)CCCN2Cc1ncnn1CCF	281500482	RIOQBJZKUCJLLS-UHFFFAOYSA-N	292.333	2.648	0	50	CFAA	
CCn1ccc(CN[C@@H]2CCc3c(cccc3OC)C2)n1	414199492	AIFVDHXAOTWHBZ-CQSZACIVSA-N	285.391	2.559	0	50	CFAA	
O=c1ccc(F)cn1Cc1ccc(Br)s1	225559339	QVVYQECIUZODJK-UHFFFAOYSA-N	288.141	2.860	0	50	CFAA	
CCc1nn(C)c(NC(=O)[C@H](OC)c2ccccc2)c1C	1506395766	MNRYTFOJIFZBMQ-CQSZACIVSA-N	287.363	2.617	0	50	CFAA	
Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1cnsc1	1857683936	RRBGPONJNOUSHG-VIFPVBQESA-N	279.390	2.715	0	50	CFAA	
COC(=O)c1cc(-c2ccnn2C)c(Cl)s1	116445598	VPJXOKQAAZAQNP-UHFFFAOYSA-N	256.714	2.589	0	50	CFAA	in-vitro
O=C(O)[C@H]1CCCN1CCCc1ccc(Cl)cc1	238098959	AIWHTGGLEMYKPS-CYBMUJFWSA-N	267.756	2.822	0	50	CFAA	
CC[C@H]1CC[C@H](NC(=O)c2ccc(F)cn2)CC1	479415843	DCZQLTBZNJSQQM-UMSPYCQHSA-N	250.317	2.919	0	50	CFAA	
CCn1nc(-c2cc(Cl)c(O)cc2C)nc1N(C)C	1772807090	IVGSJILGQOWMDQ-UHFFFAOYSA-N	280.759	2.698	0	50	CFAA	
Clc1cccc(Cc2cnc(N3CCOCC3)nc2)c1	1772707623	WIPMWVZNDPQEIP-UHFFFAOYSA-N	289.766	2.557	0	50	CFAA	
COc1ccc(-c2nc3ncccc3[nH]2)cc1OC	13233455	JPUBQAJZGLYDSX-UHFFFAOYSA-N	255.277	2.642	0	50	CFAA	
O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1	14559653	YBARSVDWGIXMCV-UHFFFAOYSA-N	284.315	2.768	0	50	CFAA	
COc1ccc(C)nc1N1CCC[C@H](Cn2ccnc2)C1	1857666495	JQZWVGPKQSXKGH-CQSZACIVSA-N	286.379	2.512	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)N2CCC(C)CC2)c1	70630	RNTXVTYXCTZGTC-UHFFFAOYSA-N	261.365	2.941	0	50	CFAA	
CCc1ncc(CNC(=O)[C@@H](O)C2CCCCCCC2)o1	821831122	ROWQLRQCMYJAFK-HNNXBMFYSA-N	294.395	2.575	0	50	CFAA	
COC1(CNCc2ccc(Cl)cc2C)CCOCC1	130310291	YMDGTHCQVRXQLG-UHFFFAOYSA-N	283.799	2.934	0	50	CFAA	
COc1ccc(C[C@H](C)NC(=O)c2ccco2)cc1OC	4788721	KEQQOZYBCIDIPF-NSHDSACASA-N	289.331	2.658	0	50	CFAA	
Cc1cc(NC(=O)c2n[nH]c3ccc(F)cc23)sn1	2325869028	WLMTVEIKTZKPFE-UHFFFAOYSA-N	276.296	2.719	0	50	CFAA	
C[C@H]1CCC[C@H](NC(=O)c2cnc(C3CC3)nc2O)CC1	907630815	PDPUZPLIRANHHS-JQWIXIFHSA-N	289.379	2.758	0	50	CFAA	
Cc1sc(NC(=O)c2cccc(F)c2)c(C(N)=O)c1C	35605	GLGSISJCGLCLIM-UHFFFAOYSA-N	292.335	2.855	0	50	CFAA	
Cc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)c(C)c1	73498	FJXHQPJPZZIBKP-UHFFFAOYSA-N	298.390	2.982	0	50	CFAA	
COc1ccc([C@H]2OC[C@@H](CN3CCCCC3)O2)cc1	187155	ADGBENJAAOINKA-CVEARBPZSA-N	277.364	2.595	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(F)c1	293076	HFIGTVJVIXQVDY-VXGBXAGGSA-N	265.284	2.655	0	50	CFAA	
COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1	382691	BCUPGVWFVABOFY-UHFFFAOYSA-N	285.409	2.654	0	50	CFAA	
O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)cc1O	389036	IDUBDNNVIJJJRO-UHFFFAOYSA-N	294.310	2.709	0	50	CFAA	
Nc1nc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2	510430	CMNFNILNSNFYQB-BDAKNGLRSA-N	283.257	2.521	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)C(=O)NC1CCCCC1	2494687	RKKPDTUSWAMZBE-UHFFFAOYSA-N	280.755	2.727	0	50	CFAA	
Nc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1	1396663	QONSTICETYKNTD-UHFFFAOYSA-N	274.633	2.793	0	50	CFAA	
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)c(C)c1	6472773	WZFNFCVCWUPBJB-UHFFFAOYSA-N	299.355	2.625	0	50	CFAA	
Cc1ccc(C(=O)[C@@H]2N=C(N)O[C@@H]2c2ccccc2)cc1	6681984	ZVFNZNKNGPKDAP-GOEBONIOSA-N	280.327	2.633	0	50	CFAA	
Cc1nc(N)c(Br)c(C)c1Br	20405664	CPQZUZPWNKOMCC-UHFFFAOYSA-N	279.963	2.806	0	50	CFAA	
CCN(CCc1nc2ccc(F)cc2[nH]1)C[C@H]1CCOC1	67787157	GNERJNYQJIQYDE-GFCCVEGCSA-N	291.370	2.603	0	50	CFAA	
C1CC[C@H](CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)OC1	328629450	IFXGTMKRJOKKAS-CZUORRHYSA-N	289.423	2.995	0	50	CFAA	
O=C(c1ccc(F)cc1)N1C[C@@H](CO)c2ccccc21	334191271	JRVTZGFPIDNHMA-LBPRGKRZSA-N	271.291	2.562	0	50	CFAA	
c1cc(-c2noc(C3CC3)n2)cc(-n2ccnc2)c1	356595001	IPWQZCNGITUECH-UHFFFAOYSA-N	252.277	2.800	0	50	CFAA	
O=C(CCc1nc(-c2ccccc2)no1)Nc1ccncc1	32726023	FGBCCYNEKQQVEG-UHFFFAOYSA-N	294.314	2.703	0	50	CFAA	
Cc1cc[nH]c1C(=O)N1CC[C@@]2(C1)OCc1ccccc12	335699132	DVEWARRRGMYDDR-KRWDZBQOSA-N	282.343	2.595	0	50	CFAA	
O=C(NCc1cccnc1)N1CC=C(c2ccccc2)C1	336373838	AYHBAVNYOKEUOM-UHFFFAOYSA-N	279.343	2.690	0	50	CFAA	
CCc1ncnc(N2CCS[C@@H](C)[C@H]2C)c1F	240934392	JBURTTSCGUJSJM-BDAKNGLRSA-N	255.362	2.508	0	50	CFAA	
O=C(CCCn1cccc1)N1CC[C@@H](O)c2ccccc2C1	374798348	HDBZFJXQGUVOAJ-QGZVFWFLSA-N	298.386	2.734	0	50	CFAA	
COc1cccc(OCCCc2ccccc2C(N)=O)c1	77339552	QTKKFCNHVJJEAT-UHFFFAOYSA-N	285.343	2.806	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N1CC(F)(F)C[C@@H]1CO	376101725	ITTFQVFQAZCRJB-SNVBAGLBSA-N	287.306	2.554	0	50	CFAA	
O=C(Nc1nccs1)[C@@H]1C[C@@]12CCc1ccccc12	174949682	FHODQIQXODAUHH-SWLSCSKDSA-N	270.357	2.986	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCC2)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	227410750	APIQRZWCWHUZCD-DARAHFNDSA-N	299.370	2.861	0	50	CFAA	
CC(C)(C)OC(=O)NCc1ccc(C(=O)O)c(F)c1F	222148274	AOBBSSWVACHQGE-UHFFFAOYSA-N	287.262	2.688	0	50	CFAA	
CCOC(=O)Cc1ccc(CNC(=O)OC(C)(C)C)cc1	96341825	ZPSJKCHZJFRHJD-UHFFFAOYSA-N	293.363	2.817	0	50	CFAA	
c1cc(-c2ccc(-c3nc([C@H]4CCOC4)no3)cc2)n[nH]1	96165701	GBJMCMAZJYZEEU-LBPRGKRZSA-N	282.303	2.631	0	50	CFAA	
Cc1ccc2c(CC(=O)N[C@@H](C)CC(=O)O)coc2c1C	237438238	NOMDYTYFXCHZMH-JTQLQIEISA-N	289.331	2.572	0	50	CFAA	
CCn1cccc(NC(=O)N2CC3(CCCCC3)C2)c1=O	333937322	LMLAXJXQTLIJPS-UHFFFAOYSA-N	289.379	2.666	0	50	CFAA	
COCCN(C)[C@H](C(=O)O)c1ccc2ccccc2c1	95353194	PJEVFBSTRINDFG-HNNXBMFYSA-N	273.332	2.544	0	50	CFAA	
CC(=O)c1cnc(NCc2nc3ccc(F)cc3[nH]2)nc1C	91644084	SPXIIXDHKKAZGG-UHFFFAOYSA-N	299.309	2.615	0	50	CFAA	
O=C(NCC1CC1)c1c2c(nc3ccccc13)CCC2	298164170	IGDHMOLFYDITPT-UHFFFAOYSA-N	266.344	2.863	0	50	CFAA	
CCN(Cc1ccc(C)o1)C(=O)NCCn1cccc1	534634173	QPBXVLKVCWCMAS-UHFFFAOYSA-N	275.352	2.621	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](CC2CC2)[C@@H]1C(=O)O	261361098	IUWKSGLMVOTFRQ-NWDGAFQWSA-N	283.368	2.887	0	50	CFAA	
Cc1csc([C@@H](C)CNC(=O)c2n[nH]c(C)c2Cl)n1	584889095	NKOXKOFYMZCFER-LURJTMIESA-N	298.799	2.670	0	50	CFAA	
O=C(O)c1c(-c2cncs2)noc1C1CCC1	675058287	ZTODFYLAEYUBEV-UHFFFAOYSA-N	250.279	2.764	0	50	CFAA	
C[C@@H](CCc1c[nH]c2ccccc12)N(C)Cc1nncn1C	670450300	ZSRJHAFZDCEJJR-ZDUSSCGKSA-N	297.406	2.750	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc(C(F)F)cc2)c2ncnn2C1	952883909	SVOQLJSWELBZHC-VIFPVBQESA-N	292.289	2.512	0	50	CFAA	
CCN1CC[C@@H](CNCc2ccc(-n3ccnc3)cc2C)C1	1875284908	UMZPUMFMFNQGPB-INIZCTEOSA-N	298.434	2.612	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCC2)N1CCC[C@H]2C[C@H]21	1875277420	LBHKQAXWVNHWSH-WCQYABFASA-N	258.321	2.638	0	50	CFAA	
O=C([C@@H]1CCCc2n[nH]cc21)N1CC[C@H]2CCC[C@@H]2CC1	1875330335	OEWVVRTUUVYBLW-MGPQQGTHSA-N	287.407	2.868	0	50	CFAA	
Cc1ccccc1NC(=O)COc1ccc2c(n1)CCC2	1775999625	RIWSJYZLOPNSPT-UHFFFAOYSA-N	282.343	2.896	0	50	CFAA	
CNC(=O)c1cccc(-c2ccc(OC)c(F)c2)c1	1239578772	SVQPOTBMEPYVLL-UHFFFAOYSA-N	259.280	2.861	0	50	CFAA	
CC(=O)NC1CCC(NCc2cc3ccccc3[nH]2)CC1	170085708	QLABCRCWYMSKLJ-UHFFFAOYSA-N	285.391	2.705	0	50	CFAA	
O=C1NCc2cccc(NCc3cc(F)cc(F)c3)c21	170603026	JLWLOOXRFYKQKH-UHFFFAOYSA-N	274.270	2.820	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)c3cc4c(nc3O)CCC4)C[C@H]2C1	1074569311	VPIWOTDJHSQWLJ-UONOGXRCSA-N	298.386	2.704	0	50	CFAA	
O=C1CCCC[C@H]1Oc1ccc2ccc(=O)oc2c1	389341	OMHVDZSJVYESCX-CYBMUJFWSA-N	258.273	2.684	0	50	CFAA	biogenic
Cc1cc(N[C@@H]2CCN(c3ncccc3F)C2)ccn1	302579462	SBXMULZCCXCVHI-CYBMUJFWSA-N	272.327	2.615	0	50	CFAA	
Cc1cnccc1CN1CCC[C@@H]1c1ccc(N(C)C)nn1	643707702	DPRGOHXIAIPIDL-MRXNPFEDSA-N	297.406	2.583	0	50	CFAA	
CC(C)Cc1ccc([C@H](NCc2nnn(C)n2)C2CC2)cc1	193478485	HIBJZOHVRZSGOR-KRWDZBQOSA-N	299.422	2.650	0	50	CFAA	
O=C(c1ccnc2ccccc12)N1CCN2CCCC[C@H]2C1	195085394	VDYMYOHNTOKGHV-AWEZNQCLSA-N	295.386	2.545	0	50	CFAA	
Cc1cc(CN2CC[C@H](O)[C@H]2C)ccc1C(F)(F)F	666387615	SCJGTERYNMGSQS-MFKMUULPSA-N	273.298	2.969	0	50	CFAA	
Cc1cc(C[C@@H]2CN(CCC3CCCCC3)C[C@H]2O)n[nH]1	1704339158	OKDQNBYGLYWOLV-NVXWUHKLSA-N	291.439	2.524	0	50	CFAA	
C[C@@H]1CCN(C(=O)CCC(=O)O)c2ccccc2S1	1609857941	XMJZAPGEHJVAAU-SNVBAGLBSA-N	279.361	2.769	0	50	CFAA	
CC[C@H](C)NS(=O)(=O)c1ccc(Br)cc1	186250	AALCXOKJGJWGBH-QMMMGPOBSA-N	292.198	2.526	0	50	CFAA	
CC(C)(C)OC(=O)NCCCc1cccc(N)c1	142888489	HMQFNKDFTUKLPA-UHFFFAOYSA-N	250.342	2.726	0	50	CFAA	in-vitro
COc1ccc(O[C@@H](C)C(=O)Nc2ncc(C)s2)cc1	11198915	VEFCHTPDMYEUCO-JTQLQIEISA-N	292.360	2.866	0	50	CFAA	
CCc1noc(C)c1C(=O)N[C@H]1CCCC[C@@H]1C	13329529	NRVTUWGXHHRADT-CABZTGNLSA-N	250.342	2.854	0	50	CFAA	
COc1ccc([C@H]2Cc3cccc(O)c3C(=O)O2)cc1	13461435	DEFIJGJJJKEYGS-CQSZACIVSA-N	270.284	2.855	0	50	CFAA	
CN(C)CCNC(=O)c1cc2c(ccc3ccccc32)o1	13668568	PHVINPXYMLNDTP-UHFFFAOYSA-N	282.343	2.877	0	50	CFAA	
CCN1CC[C@H](n2ccnc2-c2cccc(C(=O)OC)c2)C1	1857729589	QOEDZLVTCIDWKY-HNNXBMFYSA-N	299.374	2.603	0	50	CFAA	
CCN(CC)C(=O)c1cccc(Br)c1	3194378	IRRXSHWDPARKJI-UHFFFAOYSA-N	256.143	2.931	0	50	CFAA	in-vitro
CC[C@H](O)CSc1nc2scc(C)c2c(=O)n1CC	252494765	ODWYBILXAPKMLW-VIFPVBQESA-N	298.433	2.649	0	50	CFAA	
Cc1cccnc1[C@H](C)n1ccnc1-c1ncc[nH]1	1875248419	OZJIVYRRAMLTBY-NSHDSACASA-N	253.309	2.586	0	50	CFAA	
COc1ccc(C(=O)O)cc1OCc1ccccc1	156558	YPDXIGBSOBESNI-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	in-vitro
CCc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1	450548	WNWHAXWVEYGZNS-ZIAGYGMSSA-N	273.332	2.855	0	50	CFAA	
O=C(NCc1nccc(C(F)(F)F)n1)C(C1CC1)C1CC1	412603277	NFAVSUHYBFRDOI-UHFFFAOYSA-N	299.296	2.548	0	50	CFAA	
OC[C@H]1CC[C@H](N[C@H]2CCc3ccccc3C2)CC1	121369088	OQNQUUSLCAQSRM-XKQJLSEDSA-N	259.393	2.685	0	50	CFAA	
CCn1nc(C)c(CN[C@H](C)CC(C)(C)OC)c1C	65435937	DJRKCMYEYYHDMM-LLVKDONJSA-N	267.417	2.813	0	50	CFAA	
CC1(CN2CCC[C@H](CN3CCCC3)C2)CCOCC1	822307010	HQKNRJAXZCIUPG-MRXNPFEDSA-N	280.456	2.611	0	50	CFAA	
CC(=O)c1c[nH]ccc1=NC(=O)CC1(c2ccccc2)CC1	2325760767	QJSYXXCCNDSKOD-UHFFFAOYSA-N	294.354	2.767	0	50	CFAA	
COc1cccc(NS(=O)(=O)Cc2ccccc2)c1	270143	HZMBMABCEFFOCJ-UHFFFAOYSA-N	277.345	2.637	0	50	CFAA	
COc1ccccc1-c1nc(-c2ccncc2)no1	290271	AKOAINPXWLWHID-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
Cc1ccc(C)c(OCC(=O)Nc2ccncc2)c1	317559	FMBIASIBSDZTGG-UHFFFAOYSA-N	256.305	2.716	0	50	CFAA	
CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1C	476832	PHISVKFAMBQQRQ-UHFFFAOYSA-N	294.310	2.754	0	50	CFAA	
COc1ccc(NC(=O)C(C)(C)Br)cc1	2524743	GEDJDOQCLHECGG-UHFFFAOYSA-N	272.142	2.807	0	50	CFAA	
Cc1cc(-c2ccc3c(c2)CN(C)C3=O)nc(C)c1C(=O)O	2356148385	TXGRHEWKXQGDBQ-UHFFFAOYSA-N	296.326	2.649	0	50	CFAA	
Cc1ccc(-c2noc([C@H](C)NC(=O)C(C)C)n2)cc1	4998273	JAHLODPHDDBLQL-NSHDSACASA-N	273.336	2.878	0	50	CFAA	
Cc1ccc(Cl)c(OC[C@H](O)Cn2ccnc2C)c1	6705500	BJOMKBJPUSFMLY-GFCCVEGCSA-N	280.755	2.593	0	50	CFAA	
O=C(NCc1cccnc1)c1cc2c(s1)CCCC2	6923162	UUVBVULKBKSKLB-UHFFFAOYSA-N	272.373	2.952	0	50	CFAA	
CSC[C@@H](C)C(=O)N1CCSC[C@H]1C1CCC1	416109070	JNEBWKBHPCMLFS-PWSUYJOCSA-N	273.467	2.730	0	50	CFAA	
CCc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1	101458480	SODOADSCSMKAGQ-JURCDPSOSA-N	287.359	2.934	0	50	CFAA	
CN(C[C@H](O)c1ccccc1)C[C@@H]1C[C@H]2C=C[C@H]1C2	103522075	RKZYJICXORMJNZ-HJWJTTGWSA-N	257.377	2.864	0	50	CFAA	
COc1cc(CCn2ccnc2-c2ncc[nH]2)cc(OC)c1	67562539	QXMLTSFKHQHDEB-UHFFFAOYSA-N	298.346	2.533	0	50	CFAA	
O=C(NCc1ccoc1)c1ccc([C@H]2CCCN2)s1	20501012	LTFZSDYRQDBZSP-LLVKDONJSA-N	276.361	2.696	0	50	CFAA	
CC[C@H](NCCC[S@](C)=O)c1ccc(F)cc1F	126917390	WXCASSWTYLAFBF-SCLBCKFNSA-N	275.364	2.774	0	50	CFAA	
CC(C)(C)CC(=O)O[C@@H]1[C@@H]2CCO[C@H]2C12CCC2	252476907	DPCVCUMWNJCDAL-RAIGVLPGSA-N	252.354	2.923	0	50	CFAA	
CCCCN(CCCC)S(=O)(=O)c1ccccc1N	20484505	SRSKRCCFJHIKHI-UHFFFAOYSA-N	284.425	2.860	0	50	CFAA	
COc1ccc(CCc2nc(C)ccc2O)cc1OC	972767	CDNMMYKXMVEHCZ-UHFFFAOYSA-N	273.332	2.898	0	50	CFAA	biogenic
CN(C)Cc1ccccc1Oc1ccc(C(N)=O)cc1	67852412	GYXIYSQXGCVVPX-UHFFFAOYSA-N	270.332	2.639	0	50	CFAA	
COc1ncc(-c2cccc3cccnc23)c(OC)n1	32513799	NAGOYSMBUZCXLL-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NCc1cccc(F)c1	72115619	DXPOXAQVPRBCTL-LBPRGKRZSA-N	273.307	2.909	0	50	CFAA	
CC(C)Cn1cc(NC(=O)N[C@H]2CCOC(C)(C)C2)cn1	151133597	LNHQFASRMQVSEV-LBPRGKRZSA-N	294.399	2.618	0	50	CFAA	
Cc1noc2ncc(C(=O)N(C)OCc3ccccc3)cc12	156250495	QQAYKMODQWZYMO-UHFFFAOYSA-N	297.314	2.735	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CC[C@](C)(C(=O)O)C2)cc1	237692879	KWQGXXZWUYIBAZ-KRWDZBQOSA-N	289.375	2.641	0	50	CFAA	
CO[C@@H]1C[C@@H](c2nc[nH]n2)N(Cc2coc3ccccc23)C1	343942446	AXPXIFTWFJUCNJ-OCCSQVGLSA-N	298.346	2.513	0	50	CFAA	
Cc1cc(C(=O)N2CC[C@@H](O)C2(C)C)c(Cl)cc1F	336032322	PHJNMVMAUCRGFX-GFCCVEGCSA-N	285.746	2.773	0	50	CFAA	
Cc1ccnc(N[C@H](C)c2nncn2C2CCCC2)n1	32537335	SIJQBTACGDIZIB-LLVKDONJSA-N	272.356	2.665	0	50	CFAA	
OCCCN1CCC[C@H](CCc2ccc(F)cc2)C1	72145033	VYNBPOKKDRISCR-OAHLLOKOSA-N	265.372	2.853	0	50	CFAA	
CC(C)c1scnc1C(=O)N(C)Cc1nccs1	290413438	UPVGILYFFZBHTF-UHFFFAOYSA-N	281.406	2.995	0	50	CFAA	
COC(=O)c1ccc(Nc2nc(N)c3ccccc3n2)cc1	41146351	XOKXZJKTHWEANH-UHFFFAOYSA-N	294.314	2.742	0	50	CFAA	biogenic
CCN(CC)CCSc1nnc(N2CCCC2)s1	181319220	DBSCFKGKKUMHBQ-UHFFFAOYSA-N	286.470	2.572	0	50	CFAA	
CNC[C@H]1CCCN1C(=O)c1cc(C)n(C(C)C)c1C	237254090	VHVIBWLSMQTMPB-CQSZACIVSA-N	277.412	2.510	0	50	CFAA	
N#Cc1ccc(F)c(I)c1Cl	143198686	DAKOVCWDJHXVTB-UHFFFAOYSA-N	281.455	2.955	0	50	CFAA	
O=C(O)CCN1CCCCC[C@H]1C[C@H](O)c1cccs1	267484503	KRRMMABFGFDTEH-STQMWFEESA-N	297.420	2.891	0	50	CFAA	
CC(C)Cc1ccc(CN2CC[C@H](CN)C2)s1	97515119	BCJLCDFQNSSIPH-GFCCVEGCSA-N	252.427	2.727	0	50	CFAA	
CSCCCNC(=O)C[C@H]1CCc2ccccc21	91526328	QFIASTIWKMKDAJ-CYBMUJFWSA-N	263.406	2.976	0	50	CFAA	
O=C1CCC(=O)N(Cc2ccc3ccccc3c2)CC1	526056005	QYONDIKGESNYTM-UHFFFAOYSA-N	267.328	2.921	0	50	CFAA	
COCCN(CC[C@H]1CCCN1C)Cc1cccs1	244795206	RBMKKKKROZRZDU-CQSZACIVSA-N	282.453	2.681	0	50	CFAA	
COCCN(Cc1cccs1)Cc1cncn1C1CC1	244678816	IKVAGNNSOLUTGY-UHFFFAOYSA-N	291.420	2.928	0	50	CFAA	
Cc1c(Cl)cccc1S(=O)(=O)Nc1cccnc1	252497411	QGTXEJNPEMEFNR-UHFFFAOYSA-N	282.752	2.844	0	50	CFAA	
C[C@H](CCc1c[nH]c2ccccc12)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O	534588981	JAVXYRZUUPHHJF-LCSDZXHASA-N	298.386	2.751	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2F)N(C(=O)[C@@H]2CC[C@H](N)C2)C1	269227987	ROIWZJVOVMDVGL-NFFDBFGFSA-N	290.382	2.863	0	50	CFAA	
Cc1nncn1CCN1CCC2(CCCCCC2)C1	670462593	FAESBQIOISTGTP-UHFFFAOYSA-N	262.401	2.633	0	50	CFAA	
Cc1nonc1CN[C@@H](C)[C@@H]1C[C@H]1c1cccs1	872137882	RKRUNHDRJSTZPD-INTQDDNPSA-N	263.366	2.721	0	50	CFAA	
Cc1cc(F)ccc1NC1CCC2(CC1)CS(=O)(=O)C2	952880141	NFRDWYPZNQVNQG-UHFFFAOYSA-N	297.395	2.903	0	50	CFAA	
CN1C(=O)N[C@H]2C[C@@]1(C1CC(F)(F)C1)Oc1ccccc12	1875293828	DNOUVYHMQMEKNQ-NHYWBVRUSA-N	294.301	2.907	0	50	CFAA	
O=C(Nc1cccc(Cn2ccnc2)c1)N1CCC[C@H]2C[C@@H]21	1875257603	LLRSTAQOXXSYRA-HOCLYGCPSA-N	296.374	2.948	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCC2)c1coc(C(F)F)n1	1875317171	QMHKFNWYNYWWEJ-UHFFFAOYSA-N	280.230	2.799	0	50	CFAA	
C[C@H]1CCc2n[nH]cc2[C@@H]1C(=O)N(C)OCc1ccccc1	879258071	SDOMZQXGYJETQQ-BLLLJJGKSA-N	299.374	2.666	0	50	CFAA	
Cc1cc(Cl)ncc1NC(=O)N1CC(F)(F)C1	1346444282	VXMMNYNCNQRWRM-UHFFFAOYSA-N	261.659	2.526	0	50	CFAA	
c1cc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)no1	275925598	KFJXWEBXEWXSSF-AWEZNQCLSA-N	272.352	2.614	0	50	CFAA	
CC(C)(C)OC(=O)N1Cc2cnc(C3CC3)nc2C1	95628800	KLKHYMNNVCROMT-UHFFFAOYSA-N	261.325	2.605	0	50	CFAA	in-vitro
C[C@@H](c1ccccn1)N(C)C(=O)NC1Cc2ccccc2C1	186706789	PYGSIFPTCRQEAH-ZDUSSCGKSA-N	295.386	2.951	0	50	CFAA	
Cc1ccc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)o1	188712599	NATBPFRBXVFUPC-YPMHNXCESA-N	265.353	2.769	0	50	CFAA	
Cc1nc(Cc2noc([C@@H]3CCCc4ccccc43)n2)no1	598568061	SLUSAWBZWRFRBP-CYBMUJFWSA-N	296.330	2.820	0	50	CFAA	
CC(C)(C)OC(=O)NCC1([C@H]2CCCCN2)CCC1	669371543	FUALPSYUAJYWHH-GFCCVEGCSA-N	268.401	2.824	0	50	CFAA	
CN(C)C(=O)c1cccc(N2CCC3(CCCC3)C2)n1	1506407411	RWEVIQMUAOHOPE-UHFFFAOYSA-N	273.380	2.554	0	50	CFAA	
Cc1ccc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)cc1Cl	1857684984	MJCQAVSBPNCHCZ-WDNDVIMCSA-N	265.784	2.851	0	50	CFAA	
CCN(Cc1ccccc1Cl)C[C@H]1CCCN1	206549678	AANCKFUNMLPWDP-CYBMUJFWSA-N	252.789	2.914	0	50	CFAA	
CN(Cc1ccoc1)C(=O)c1cnn(C(C)(C)C)c1	330508346	OGKMUTVPUUVPRY-UHFFFAOYSA-N	261.325	2.503	0	50	CFAA	
CC(C)(C)OC(=O)n1cc(C=O)c2c(O)cccc21	2563744	UTVZHXNPZANGME-UHFFFAOYSA-N	261.277	2.943	0	50	CFAA	in-vitro
Cc1cc(Cl)ccc1C1(C(=O)N2CCC23COC3)CC1	1615620842	GIRDIRMBFWTOTI-UHFFFAOYSA-N	291.778	2.681	0	50	CFAA	
COc1ccc(C(=O)NC2CCCCC2)c(OC)c1	1476166	KJQGEFYVXOTXEC-UHFFFAOYSA-N	263.337	2.766	0	50	CFAA	
COc1ccc(Nc2ncccc2C(=O)O)c(OC)c1	5611551	MHMFJIIOBLFSFC-UHFFFAOYSA-N	274.276	2.541	0	50	CFAA	
O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(Cl)c1	5457097	QLJRZABKCLFNNG-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
COC(=O)c1cc(C)sc1NC(=O)C1CCC1	13326629	IDWDCFGIOPJSEY-UHFFFAOYSA-N	253.323	2.582	0	50	CFAA	
FC(F)(F)C1=N[C@H](C(F)(F)F)N=C(c2ccccc2)N1	19322934	MWWQBUCJACIAPD-MRVPVSSYSA-N	295.186	2.886	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(c3nc(C)nc4cc[nH]c34)C2)n1	1857685484	KZQVQPSUWNGKNY-CYBMUJFWSA-N	296.378	2.531	0	50	CFAA	
O=C(c1conc1-c1ccccc1)N1C[C@@H]2CCC[C@@H]21	1857702524	MOVUMHIUGFLQJU-JSGCOSHPSA-N	268.316	2.966	0	50	CFAA	
NCc1ccc(F)c(-c2ccc([C@@H]3CNC(=O)C3)cc2)c1	1857718566	KSZJHCAUEXDEEH-AWEZNQCLSA-N	284.334	2.555	0	50	CFAA	
COc1c(N)ccnc1-c1ccc(-c2cn[nH]c2)cc1	1875248709	IWJUJCNUSSKWBX-UHFFFAOYSA-N	266.304	2.730	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)c1ccccc1	221879376	RWTSZCOLONYNDY-AEGPPILISA-N	261.365	2.864	0	50	CFAA	
CCc1ccc2occ(C(=O)N[C@H](CCO)C(F)F)c2c1	585087780	PGVCUNWXMLQELF-GFCCVEGCSA-N	297.301	2.741	0	50	CFAA	
Cc1nccc2c(NC(=O)C[C@@H]3CCCC(=O)N3)cccc12	906156056	GMQQYJJQQJNQKZ-LBPRGKRZSA-N	297.358	2.541	0	50	CFAA	
Cn1nccc1CN1CCCC[C@H]1c1nccs1	130146844	XRJZOCHTKCXWSX-LBPRGKRZSA-N	262.382	2.604	0	50	CFAA	
C[C@H]1CC[C@H](C(=O)O)CN1C(=O)C1CCC(F)(F)CC1	334596393	HESBMOZIEVMRBO-ONGXEEELSA-N	289.322	2.524	0	50	CFAA	
CN(C)[C@@H]1CCC[C@H]1Nc1ccc(C(F)(F)F)cn1	357780040	OEJQTBMQUNJAOO-GHMZBOCLSA-N	273.302	2.995	0	50	CFAA	
Cn1nc(C2CCC2)cc1-c1nc(=Nc2ccccc2)[nH]o1	2325822670	HXKWYORTFNSLJL-UHFFFAOYSA-N	295.346	2.903	0	50	CFAA	
CC[C@H](C(=O)NCc1ccccn1)c1ccccc1	30434	KIVCJYOKJOVYTP-HNNXBMFYSA-N	254.333	2.892	0	50	CFAA	
COC(=O)c1ccc(OC(=O)c2ccc(F)cc2)cc1	64792	GJWMWNSIHGFZBT-UHFFFAOYSA-N	274.247	2.832	0	50	CFAA	
O[C@@H](c1ccccc1)C1(c2ccccc2)OCCO1	397590	HAEGULPLPHZWMP-HNNXBMFYSA-N	256.301	2.620	0	50	CFAA	
C[C@H]1CCCN(C[C@H](O)COCc2ccc(Cl)cc2)C1	2388716	KKCDJKPEBVZDHO-BBRMVZONSA-N	297.826	2.949	0	50	CFAA	
Cc1nc(N2CCC[C@@H](c3ncc[nH]3)C2)nc(C)c1C	2356140355	FXQVNLBONFMJKZ-CYBMUJFWSA-N	271.368	2.509	0	50	CFAA	
CCCCOc1ccc(CNC(C)(C)CO)cc1OC	2863695	HDECTQIXWHWWAK-UHFFFAOYSA-N	281.396	2.735	0	50	CFAA	
COc1cccc(C2=NNC(=O)[C@H](c3ccc(F)cc3)C2)c1	1397700	RHWDLLBJXKQQFL-HNNXBMFYSA-N	298.317	2.842	0	50	CFAA	
COc1ccc(-c2nc3ncccc3o2)cc1NC(C)=O	4973347	NMBRVYJRAIDTKT-UHFFFAOYSA-N	283.287	2.857	0	50	CFAA	
O=C(COCc1cc(-c2ccco2)on1)NC1CCCC1	6876613	ZGOQPRZRPACQBR-UHFFFAOYSA-N	290.319	2.510	0	50	CFAA	
COC1([C@@H](C)NC(=O)c2cnc(C)nc2C(C)C)CCC1	416031665	UDCYKXGZXWJUQL-LLVKDONJSA-N	291.395	2.596	0	50	CFAA	
Cc1noc(CN2CCC[C@@H](CC(F)(F)F)C2)n1	420944610	JNMCZFCPHIBMKK-VIFPVBQESA-N	263.263	2.542	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1ccc(-n2cncn2)cc1	65497486	JBTPFVAHHFJGBJ-CYBMUJFWSA-N	288.395	2.561	0	50	CFAA	
CNC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)c[nH]1	3069900	RTAXPRHGHSLXAV-UHFFFAOYSA-N	296.248	2.624	0	50	CFAA	
OC[C@@H](NCCc1ccccc1)c1cccc(F)c1	253426471	QHKVZBIZPIGMAF-MRXNPFEDSA-N	259.324	2.691	0	50	CFAA	
Cc1ncc(CN(C)Cc2cccc3cccnc23)[nH]1	215403162	MVMVUJZRRGXUME-UHFFFAOYSA-N	266.348	2.898	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)c1nc2ccccc2[nH]1	215065144	UVZNNZVZURYGET-GFCCVEGCSA-N	287.363	2.594	0	50	CFAA	
Cn1cc(N[C@@H]2CCCSC2)c(-c2ccccn2)n1	371804316	WJWJHOBFXRRKKC-LLVKDONJSA-N	274.393	2.790	0	50	CFAA	
C[C@H]1CC[C@H](C)N1c1ccc(S(C)(=O)=O)cc1F	336506474	GFECNOVQFKJBAP-UWVGGRQHSA-N	271.357	2.606	0	50	CFAA	
Cc1n[nH]cc1C1CCN(c2noc(C(C)(C)C)n2)CC1	376466442	GUPLLMVTAXUETO-UHFFFAOYSA-N	289.383	2.783	0	50	CFAA	
Cc1c[nH]nc1CN[C@@H]1CCOc2c(C)cccc21	377409021	HBLNOWZUSFNEDO-CYBMUJFWSA-N	257.337	2.640	0	50	CFAA	
CCCc1ccc(CN2CCN(Cc3cccnc3)CC2)o1	216475204	XNQBGDRARCMNNV-UHFFFAOYSA-N	299.418	2.945	0	50	CFAA	
CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1cc[nH]c1	77303522	IFDNLSXNPAEEHO-UHFFFAOYSA-N	298.321	2.612	0	50	CFAA	
CN(CC(c1ccccc1)c1ccccc1)[C@H]1COC[C@@H]1O	215153291	DPEFWCZJEJDSEF-OALUTQOASA-N	297.398	2.510	0	50	CFAA	
Cc1nc(NC(=O)NCCC2CCCCCC2)nn1C	48255120	ACSLYKNAHZKUOM-UHFFFAOYSA-N	279.388	2.606	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2cc3ccc(C)cc3nc2C)C1	133948832	ADTVQPRZZKRQCB-OAHLLOKOSA-N	297.402	2.676	0	50	CFAA	
Cc1nsc(N2CCCC[C@H]2c2n[nH]c(C(C)C)n2)n1	289824643	UEIGLCKPAOOXNZ-JTQLQIEISA-N	292.412	2.820	0	50	CFAA	
CCn1cc(NC(=O)Cc2c(C)cc(C)cc2C)ccc1=O	179777040	GPAYBVQZKIQVFL-UHFFFAOYSA-N	298.386	2.975	0	50	CFAA	
c1cnc(N2CCC(N[C@@H]3CCCc4occc43)CC2)nc1	178493375	YNZXNGVTIXDFRL-OAHLLOKOSA-N	298.390	2.706	0	50	CFAA	
CC1(C)O[C@H]2CCC=C(I)[C@H]2O1	43763194	VFZPNBZQBURFCH-JGVFFNPUSA-N	280.105	2.619	0	50	CFAA	
COc1cc(C)sc1-c1nc([C@@H]2CCOC2)no1	96149532	PUGFFROHSMLZHS-MRVPVSSYSA-N	266.322	2.619	0	50	CFAA	
COc1cc(-c2ccc3nc(C)nn3c2)cc(OC)c1OC	426470763	AJXXSCVNMMOBPI-UHFFFAOYSA-N	299.330	2.731	0	50	CFAA	
Cc1cccc(-n2ncnc2[C@H](C)Cn2nc(C)nc2C)c1	91574199	YIPKGRHWCOORDS-GFCCVEGCSA-N	296.378	2.588	0	50	CFAA	
Cc1oc(CN(C)C(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1C(=O)O	268944241	VDGDORINUJYIBW-IMRBUKKESA-N	291.347	2.681	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1ccccc1C(N)=O)C2	95530908	RYCJADKEDPRPHW-LBPRGKRZSA-N	297.354	2.588	0	50	CFAA	
Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1	239415311	UDUWKOSPPFZGMW-OJFNHCPVSA-N	279.339	2.553	0	50	CFAA	
O=C(c1cc(=O)[nH]c2ccccc12)N1Cc2ccccc2C1	91664418	LNDYCFGMUHWRQG-UHFFFAOYSA-N	290.322	2.684	0	50	CFAA	
C1[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@@H]6[C@@H]7[C@@H]([C@@H]1[C@@H]63)[C@H]1C[C@@H]3[C@@H]2[C@H]4[C@@H]2[C@H]5[C@H]7[C@H]1[C@@H]32	257358376	TVUQDIHXRXIJCU-UJKWCJOWSA-N	262.396	2.994	0	50	CFAA	
O=C(N[C@H]1C[C@H]2CC[C@H]1O2)N[C@@H]1CCC[C@@H](C2CC2)C1	253618451	BAKOGRLBMRCYIU-ARILJUKYSA-N	278.396	2.574	0	50	CFAA	
N[C@H]1CC[C@H](NCc2ccccc2Br)CC1	255189068	NMGGEAINMBXQIL-HAQNSBGRSA-N	283.213	2.809	0	50	CFAA	
COc1ccc(Cn2cc(-c3ccc(C(=O)O)o3)cn2)cc1	534588916	KGGYMDYWIPKUMB-UHFFFAOYSA-N	298.298	2.898	0	50	CFAA	
CCCc1n[nH]c(=NCC2(N(C)CC)CCCC2)s1	534655029	FBOXWLSILWNANF-UHFFFAOYSA-N	282.457	2.589	0	50	CFAA	
CN(C)C[C@H]1CCN(c2ccnc3ccccc23)C1	293176435	VOQWBTHFNQRTMO-CYBMUJFWSA-N	255.365	2.623	0	50	CFAA	
Cc1cc(NC(=O)NC[C@H]2CCCCCN2)ccc1F	299786614	WTPCRHXUYGVYGI-CYBMUJFWSA-N	279.359	2.788	0	50	CFAA	
CC(C)(CN1CCCC1)CN1CCC[C@H](C(C)(C)O)C1	821259989	CVRTVFIJIXBROK-HNNXBMFYSA-N	282.472	2.591	0	50	CFAA	
CON(C)C(=O)c1ccc(Cl)cc1Br	66055096	ZZVVBYKBHDBUFV-UHFFFAOYSA-N	278.533	2.736	0	50	CFAA	in-vitro
O=C(Nc1ccnn1C1CCCC1)c1cncc(F)c1	759179402	CURMYZZPPUXCSD-UHFFFAOYSA-N	274.299	2.785	0	50	CFAA	
CCC[C@H](CC(=O)O)NC(=O)[C@@H](C)c1cccc(F)c1	1875277378	IFQUQUOJHJALND-GXFFZTMASA-N	281.327	2.689	0	50	CFAA	
O=C(c1ccc(Br)c2cn[nH]c12)N1CCCC1	1875316584	ASRDBPIZJHJDLW-UHFFFAOYSA-N	294.152	2.561	0	50	CFAA	
FC(F)c1cc(Cn2cc(C3CCC3)nn2)no1	899731010	PXVABAZWFLKPJE-UHFFFAOYSA-N	254.240	2.520	0	50	CFAA	
Fc1cccc(Cl)c1CN1CCC2(CC1)OCCO2	55060436	WIINRGGHJNNSHC-UHFFFAOYSA-N	285.746	2.818	0	50	CFAA	
CCOC(=O)c1nc(-c2ccc(Br)cc2)no1	38537193	RAYDPSXNIRALKY-UHFFFAOYSA-N	297.108	2.676	0	50	CFAA	in-vitro
CCn1nc(NC(=O)[C@@H]2CCCO[C@H]2C)cc1C1CC1	276926044	RNHBTFVPVPAGJY-CMPLNLGQSA-N	277.368	2.534	0	50	CFAA	
C[C@H](N[C@H](C)[C@@H](c1ccccc1)N(C)C)c1cnccn1	186321669	RMXAWDIIWJKAFG-VBQJREDUSA-N	284.407	2.819	0	50	CFAA	
CCN(CC1CC1)C(=O)[C@@H]1C[C@]12CCOc1ccccc12	277400610	KLYFOZGLIXLVGT-YJBOKZPZSA-N	285.387	2.985	0	50	CFAA	
CC(C)c1ccc([C@@H]2C[C@@H]2NC(=O)C(C)(C)CN)cc1	170048952	DKZYOGBJDDRYLJ-GJZGRUSLSA-N	274.408	2.767	0	50	CFAA	
Cc1c[nH]cc1C(=O)N[C@@H]1CCc2c(F)cccc21	170591956	MHNJXSQMDTXDCR-CQSZACIVSA-N	258.296	2.880	0	50	CFAA	
O=C(C(F)F)N1CC[C@@H](c2ccc(Cl)cc2)C1	279071071	QZAXXJCIQMWOTM-SECBINFHSA-N	259.683	2.921	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)[C@@H]1CCCO[C@H]1C	190176625	BZLZAGBTPLNJMQ-GXSJLCMTSA-N	264.325	2.614	0	50	CFAA	
COc1cccc2c1CCC[C@H]2N[C@@H](CCO)CSC	194899122	SFGJFOLMASOFCV-SWLSCSKDSA-N	295.448	2.776	0	50	CFAA	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N[C@@](C)(CN)C(C)C	569567676	VNCCAHYSGQVCKP-IVSAIRAKSA-N	298.471	2.850	0	50	CFAA	
CCc1nc(CN(C)Cc2cc3cc(F)ccc3[nH]2)n[nH]1	1529192507	WNKXGZJPDDPGPL-UHFFFAOYSA-N	287.342	2.620	0	50	CFAA	
CCc1c(C)noc1NC(=O)[C@H]1CCOC(C)(C)C1	1529118979	QWZSYFDNDLVCRV-JTQLQIEISA-N	266.341	2.689	0	50	CFAA	
CC(=O)N[C@H]1CN(C/C=C/c2ccccc2)C[C@@H]1C(C)C	220081165	SEHIYZPUBIMYMS-WGDYAQENSA-N	286.419	2.792	0	50	CFAA	
O=C(c1cccc2cc[nH]c12)N1CCC[C@]2(CCC[C@H]2O)C1	1704298205	GZCBQKKXKDBGBL-CRAIPNDOSA-N	298.386	2.935	0	50	CFAA	
Cc1cc(C(=O)O)ccc1NC(=O)Cc1ccccc1	1077564	OGEVUGMIMFBZHB-UHFFFAOYSA-N	269.300	2.874	0	50	CFAA	
CN(C)Cc1nnc(NCCC2CCCCC2)o1	1772711510	UTUDDBNDWSJDCG-UHFFFAOYSA-N	252.362	2.514	0	50	CFAA	
C[C@@]12C[C@@H]1CN(C(=O)c1cccc(-c3ncc[nH]3)c1)C2	1772819240	HRIATUOFGYCYMN-CJNGLKHVSA-N	267.332	2.559	0	50	CFAA	
CC(C)C(=O)N[C@@H]1CCCN(C2CCCCCC2)C1	12058376	QABVNSSMKYPCMR-CQSZACIVSA-N	266.429	2.946	0	50	CFAA	
CC(C)COc1cccc(C(=O)Nc2ccon2)c1	12382379	WBFMCQUKKRSDHC-UHFFFAOYSA-N	260.293	2.962	0	50	CFAA	
CCCCN(Cc1cc2ccccc2[nH]c1=O)C(C)=O	13689784	JKUWBFFDMSGIRQ-UHFFFAOYSA-N	272.348	2.677	0	50	CFAA	
O=C(NCCOc1ccccc1)c1cccc(F)c1	16009534	SNPWNCUHBPPVJX-UHFFFAOYSA-N	259.280	2.635	0	50	CFAA	
CCN1CCC(NC(=O)c2cccc(Cl)c2)CC1	16604043	KSGFAXBWLJOONR-UHFFFAOYSA-N	266.772	2.554	0	50	CFAA	
Cc1cccc(CN2CCC(C(=O)N3CCCC3)CC2)c1	16607049	WQQBJBGDUWRAAE-UHFFFAOYSA-N	286.419	2.829	0	50	CFAA	
NC(=S)Cc1ncc(C(F)(F)F)cc1Cl	169808573	MCCPZOVEZKVIEM-UHFFFAOYSA-N	254.664	2.582	0	50	CFAA	
CN(C)Cc1ccc(-c2cccc(CC(=O)O)c2)c(CO)c1	1875250426	XNKHIRABEHDYSK-UHFFFAOYSA-N	299.370	2.535	0	50	CFAA	
COc1ccc(-c2nc3ccccn3c2C=O)cc1	105278	XWVNZBQGMNSCDV-UHFFFAOYSA-N	252.273	2.822	0	50	CFAA	in-vitro
CC(C)[C@@H](c1ccccc1Cl)N(C)C(=O)[C@@H](C)N	236708801	ATIKFGGYBGUORR-MFKMUULPSA-N	268.788	2.843	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)N1CCCC[C@@H]1C(=O)O	237790279	SZWFZBXWTXBMSY-IJLUTSLNSA-N	293.388	2.626	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](CCO)c2cccs2)c(C)o1	768865900	HKRQJJLVIMNYCP-LBPRGKRZSA-N	279.361	2.811	0	50	CFAA	
Cc1nn(C)c(CNc2ccc3nsnc3c2)c1Cl	1875286340	QNTDKIZLLNCXOM-UHFFFAOYSA-N	293.783	2.999	0	50	CFAA	
Cc1nc(C(=O)N2CC=C(c3cccc(C)c3C)CC2)no1	903046678	WXJZFXAOPSIYFC-UHFFFAOYSA-N	297.358	2.924	0	50	CFAA	
Cc1nnccc1NC(=O)NCC[C@@H]1CCC(C)(C)CO1	930815578	DHXYUJZCIKEYEJ-LBPRGKRZSA-N	292.383	2.502	0	50	CFAA	
O=C(NCc1cocn1)c1ccc(N2CCCCCC2)cc1	932278431	PIWFRXZOPOZVDS-UHFFFAOYSA-N	299.374	2.985	0	50	CFAA	
CCOC(=O)c1ccccc1NC(=O)c1cccnc1	255510	NEQMJQDDSSFQCD-UHFFFAOYSA-N	270.288	2.511	0	50	CFAA	
C[C@@H](NC(=O)c1cccs1)C(=O)Nc1ccccc1	32869614	BUPJWDJDYZVVPJ-SNVBAGLBSA-N	274.345	2.505	0	50	CFAA	
Fc1ccccc1CN[C@@H]1[C@@H]2CCO[C@H]2C12CCC2	269945414	PZBLNCGPCYBKMV-NWANDNLSSA-N	261.340	2.873	0	50	CFAA	
Cc1c(Br)cncc1NC(=O)[C@H]1CCCCO1	722715657	UUUMATPPARYIPZ-LLVKDONJSA-N	299.168	2.660	0	50	CFAA	
O=C(O)[C@@H]1[C@H]2CCN(Cc3cc4ccccc4o3)C[C@H]21	721772163	VYNMKDKTMIGXIW-GZBFAFLISA-N	271.316	2.585	0	50	CFAA	
Cc1cc(NC[C@H]2CCCCC2(F)F)n2ncnc2n1	391054786	IOYNBFSAJKJYEL-SNVBAGLBSA-N	281.310	2.670	0	50	CFAA	
c1cc(-c2ccc(OC3CC3)cn2)n(CC2CC2)n1	2325778149	DKXYSXZCCMMJNQ-UHFFFAOYSA-N	255.321	2.896	0	50	CFAA	
CCC[C@@H]1CO[C@](Cn2cncn2)(c2ccc(C)cc2)O1	47476	YOFFJMSZKGOOLN-CVEARBPZSA-N	287.363	2.655	0	50	CFAA	
O=C(NCc1ccccc1)NC(=O)c1ccc(Cl)cc1	108015	MYDZWCOFPSAAKF-UHFFFAOYSA-N	288.734	2.980	0	50	CFAA	
COc1ccc(C)cc1NC(=O)N1C[C@H](C)O[C@@H](C)C1	397108	DAZJRZBICONGQO-RYUDHWBXSA-N	278.352	2.645	0	50	CFAA	
COc1ccccc1C(=O)Nc1ccc(N(C)C(C)=O)cc1	613060	DNZFPFXZCAMKIE-UHFFFAOYSA-N	298.342	2.930	0	50	CFAA	
Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1	618611	YBBJKZOGYCVNDL-UHFFFAOYSA-N	289.400	2.824	0	50	CFAA	
CCOC(=O)C(CCCOc1ccccc1)C(=O)OCC	1676343	AMGGSCWBFBWZTO-UHFFFAOYSA-N	294.347	2.588	0	50	CFAA	
CCCCOCCCNC(=O)c1ccc(F)cc1	2739370	AUZLHVIPCGXZOG-UHFFFAOYSA-N	253.317	2.762	0	50	CFAA	
C[C@@H]1CCCN(CCOCCOc2ccccc2C=O)C1	4842557	MQNFBPLVEPWWGY-OAHLLOKOSA-N	291.391	2.626	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cc(C3CC3)on2)no1	21718723	HBMUSBNSUWIPBA-ZDUSSCGKSA-N	287.319	2.826	0	50	CFAA	
Cc1cc(CN(C)CCCOc2ccc(F)cc2)n[nH]1	55281411	KVSHWKDBANVMNI-UHFFFAOYSA-N	277.343	2.758	0	50	CFAA	
C[C@H](CNC(=O)N[C@H]1CCCC[C@H]1CO)c1cccs1	252680094	VWTQOZCZCRTNET-AGIUHOORSA-N	296.436	2.702	0	50	CFAA	
CO[C@@H](C)c1nsc(Sc2nc(C)co2)n1	328805087	NCIJYJRALAPEMH-LURJTMIESA-N	257.340	2.693	0	50	CFAA	
Cc1ccc(C(=O)n2cc(Br)cn2)cc1	37188	ZIILQHVFVJLRAB-UHFFFAOYSA-N	265.110	2.643	0	50	CFAA	in-vivo
COc1ccccc1NC(=S)Nc1c(C)n[nH]c1C	2806766	NLQRXNRGXCOHKF-UHFFFAOYSA-N	276.365	2.844	0	50	CFAA	
C[C@@H](OC1CCCCCC1)C(=O)N1CCCC[C@H]1C(=O)O	128596124	FLKZHCCUBFOUJP-OCCSQVGLSA-N	297.395	2.580	0	50	CFAA	
CCCc1nnc(NC(=O)c2ccc(Cl)cn2)s1	128364931	BIGUHRCILUAXOG-UHFFFAOYSA-N	282.756	2.791	0	50	CFAA	
CCC1CCC(NC(=O)c2cn3nccc3nc2C)CC1	448667054	WLLKYAJGPBNNFL-UHFFFAOYSA-N	286.379	2.736	0	50	CFAA	
CCOc1ccc(-c2ccnc(C)n2)cc1C(=O)O	77284623	CZCIPZMFTCQUBS-UHFFFAOYSA-N	258.277	2.549	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)nc2ccccc12	156201038	QDJLOBMFQUIMSM-KBPBESRZSA-N	297.402	2.743	0	50	CFAA	
CC(C)(O)CCc1ccc(C(=O)N2CCC(F)CC2)cc1	72475553	MFSNLXBBJMEUAU-UHFFFAOYSA-N	293.382	2.964	0	50	CFAA	
Cc1ccnc(-n2nccc2NC(=O)C2CC(C)(C)C2)c1	336573211	XHJSNQOILJYVNF-UHFFFAOYSA-N	284.363	2.950	0	50	CFAA	
O[C@@H]1CCN(Cc2cnn3ccccc23)Cc2ccccc21	375245376	MHFVWKZKRVXJPN-GOSISDBHSA-N	293.370	2.774	0	50	CFAA	
CC(C)CC(C)(C)C(=O)N1CCC([C@H]2CCNC2)CC1	377848106	UFBZMQDKLZKYHU-HNNXBMFYSA-N	280.456	2.907	0	50	CFAA	
CCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccsc1	77406490	UKTWIWFXBLGVMQ-LBPRGKRZSA-N	281.377	2.696	0	50	CFAA	
CCC1(c2nc(Cc3noc(C)n3)no2)CCCC1	132187770	ORPXZEYGXZLKNN-UHFFFAOYSA-N	262.313	2.574	0	50	CFAA	
CC(C)c1nc(CNC(=O)c2sccc2Cl)no1	223506032	ZFBGUMZUDDOROT-UHFFFAOYSA-N	285.756	2.838	0	50	CFAA	
CCc1c(C(=O)N2CCCc3cccc(O)c32)ccn1C	291682384	MZFPKHLKHMTFBA-UHFFFAOYSA-N	284.359	2.886	0	50	CFAA	
O=c1c(Br)c[nH]c2ccc(Cl)cc12	41702017	MGAGUVXHIWPHRK-UHFFFAOYSA-N	258.502	2.944	0	50	CFAA	
CO[C@@H](C(=O)N(Cc1ccccn1)C1CC1)c1ccccc1	192524341	IJIJAXGUMLEKKC-QGZVFWFLSA-N	296.370	2.960	0	50	CFAA	
COCCC[C@@H]1CCCCN1C(=O)c1ncoc1C1CC1	82162065	RCZWDRQKOCNGRN-ZDUSSCGKSA-N	292.379	2.973	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1	239310270	IGZBMAFHMCJSPF-KBCNZALWSA-N	293.366	2.861	0	50	CFAA	
Cc1n[nH]c(C)c1CCc1ccc(C(=O)N(C)C)cc1	91486812	NSAIJVOGOXSMLS-UHFFFAOYSA-N	271.364	2.514	0	50	CFAA	
CC(C)OCC1CCN(c2cc(C(C)C)nc(N)n2)CC1	95390299	HGSQGVISPCEPHX-UHFFFAOYSA-N	292.427	2.824	0	50	CFAA	
CCCn1ncc(CN(C)C2CCSCC2)c1C	97674319	VAOISROIEJCEQP-UHFFFAOYSA-N	267.442	2.929	0	50	CFAA	
CC(C)(C)OC(=O)N1CCOc2nc(Cl)ccc2C1	91301529	RZCINNFEMKYQKK-UHFFFAOYSA-N	284.743	2.865	0	50	CFAA	
Cc1cc(C)c(NC(=O)NCC(C)(C)C[C@@H](C)O)c(C)n1	253424467	GPMDZNRLSXWFFV-GFCCVEGCSA-N	293.411	2.925	0	50	CFAA	
c1ccc2c(c1)CC[C@H]2Cc1nnc([C@H]2CCOC2)o1	299741810	GGHKRJIFMNUPIS-STQMWFEESA-N	270.332	2.846	0	50	CFAA	
O=C1CCC[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)N1	270223205	MRNKVCWRWJZTMQ-SNVBAGLBSA-N	287.146	2.601	0	50	CFAA	
CCC[C@H](C(=O)N1Cc2ccccc2C2(CC2)C1)N(C)C	184660014	VDPCPCASZBZTGI-MRXNPFEDSA-N	286.419	2.791	0	50	CFAA	
COc1ccccc1CC(=O)CNC(=O)Oc1ccccc1	261508242	QTMNRPWWYPTADK-UHFFFAOYSA-N	299.326	2.595	0	50	CFAA	
Cc1ocnc1C(=O)N[C@H](CC(C)C)c1cccnc1	534653675	VNEOOEBFESTYPQ-CYBMUJFWSA-N	273.336	2.895	0	50	CFAA	
C[C@H]1Cc2cc(NC(=O)c3ccn(C(F)F)n3)ccc2O1	822512817	JYFYSOWRACLCQL-QMMMGPOBSA-N	293.273	2.854	0	50	CFAA	
CC(C)c1ccc(S(=O)(=O)CCc2cn[nH]c2)cc1	585136444	GPIBBSJMBUCCCZ-UHFFFAOYSA-N	278.377	2.550	0	50	CFAA	
CC[C@H](C(=O)NC1CCCC1)N(C)Cc1ccnc(C)c1	670450969	AXZYGYWDTNNFCF-MRXNPFEDSA-N	289.423	2.659	0	50	CFAA	
CCCCN(CC)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	1875289933	YXYBLPBRJLBUHG-WDEREUQCSA-N	279.384	2.694	0	50	CFAA	
OCc1ccc(-c2noc([C@@H]3[C@@H]4CCC(F)(F)[C@@H]43)n2)cc1	1875321079	SZJAZQCOTULCQC-TUAOUCFPSA-N	292.285	2.988	0	50	CFAA	
Nc1nc(-c2cccnc2)c(-c2ccncc2)s1	1772716074	NKMUZGCSDVDJRT-UHFFFAOYSA-N	254.318	2.849	0	50	CFAA	
OC[C@@H]1COc2ccccc2[C@@H]1N[C@H]1CCC[C@@H]2C[C@H]12	1775985300	MKEGROPJNHNJHX-GHKPMXLNSA-N	273.376	2.507	0	50	CFAA	
CO[C@@H]1CCCN(c2nnc(C)c3ccccc23)C1	1166952590	DWLLUXWAWHSKDH-GFCCVEGCSA-N	257.337	2.553	0	50	CFAA	
COCc1sccc1C(=O)N(C)Cc1cccc(C)n1	631446753	ABZOXONXPSAEBM-UHFFFAOYSA-N	290.388	2.870	0	50	CFAA	
C[C@@H](c1ccccc1Cl)N1CC[C@H](C(=O)O)C1	86789649	XKTHIHODVJOCJH-UWVGGRQHSA-N	253.729	2.808	0	50	CFAA	
Cc1cc(C)c(CNC(=O)NC[C@@H]2CC[C@@H](O)C2)c(C)c1	170608187	WNRUMXXRYIUOGU-HUUCEWRRSA-N	290.407	2.572	0	50	CFAA	
Cc1cc(O)ccc1NC(=O)Nc1ccnn1CC1CC1	170604304	RAOUSFDSEQQOAG-UHFFFAOYSA-N	286.335	2.951	0	50	CFAA	
COC[C@@H](NC(=O)c1ccc(Cl)cc1C)[C@@H]1CCCO1	279532430	ROVOLENKCCBMGQ-KGLIPLIRSA-N	297.782	2.572	0	50	CFAA	
C[C@H]1C[C@H](NCc2nnc3n2CCCC3)CC(C)(C)C1	193851846	WCPNMGJYVFLHGW-STQMWFEESA-N	276.428	2.919	0	50	CFAA	
CCS[C@@H]1CCCCN(C(=O)C[C@H](C)n2ccnc2)C1	577639974	XKLBVBSIEZRNGP-UONOGXRCSA-N	295.452	2.968	0	50	CFAA	
Cc1ccc(-c2nccn2[C@@H](C)c2cnn(C)c2)cn1	1875242190	MBNUXCBSIAELGV-LBPRGKRZSA-N	267.336	2.596	0	50	CFAA	
O=C(c1cccc(Br)c1)N1CCCC1	242339	ZFWDUMGAQDJYAE-UHFFFAOYSA-N	254.127	2.685	0	50	CFAA	in-vitro
CC(C)[C@@]1(O)CN(c2noc(-c3ccccc3)n2)C[C@@H]1C	211929778	OSOGTMXJXDWIQF-LRDDRELGSA-N	287.363	2.580	0	50	CFAA	
CCc1cnc(N)nc1NC1(c2ccccc2)CC1	1704308104	FXLQEFGWHVIGCI-UHFFFAOYSA-N	254.337	2.722	0	50	CFAA	
C[C@H]1CN(c2nc3ccccc3s2)C[C@]1(O)C1CC1	219305993	LPENYPCPWHNXEV-ZUZCIYMTSA-N	274.389	2.894	0	50	CFAA	
CC(C)Cc1noc([C@@H](C)Nc2ncnc3cc[nH]c23)n1	1772813480	CVCMSYFGUAYHBF-SECBINFHSA-N	286.339	2.713	0	50	CFAA	
CC(C)c1nnc2sc(-c3ccc4c(c3)OCO4)nn12	5015469	MTHDHFUGECOBQY-UHFFFAOYSA-N	288.332	2.705	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1Cl)[C@H]1CCCO1	12383287	IDQHQCGSJFRAHH-ZWNOBZJWSA-N	267.756	2.566	0	50	CFAA	
CC(C)(CO)CN1CCC[C@@H](Nc2cccc(F)c2)C1	12432526	KXBPOCNAXRGOLG-OAHLLOKOSA-N	280.387	2.721	0	50	CFAA	
Cc1ccc(CS(=O)(=O)NC2CCCCC2)cc1	16577792	KPILNEFGPYJIIL-UHFFFAOYSA-N	267.394	2.747	0	50	CFAA	
Cc1csc(SCc2nc3ccccc3c(=O)[nH]2)n1	17838506	FVOGDRQQVKIDSY-UHFFFAOYSA-N	289.385	2.980	0	50	CFAA	
O=c1c2c3c(nn2ccn1Cc1ccc(F)cc1)CCCC3	169760029	UYRHDMUPCYAYJW-UHFFFAOYSA-N	297.333	2.562	0	50	CFAA	
CC[C@@H]1C[C@H](n2ccnc2-c2ccncc2)CCN1	1875247438	LXCHWELKPPYOMJ-ZIAGYGMSSA-N	256.353	2.648	0	50	CFAA	
CC(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1	117553	IHTQUKBUJJKNFQ-UHFFFAOYSA-N	256.257	2.977	0	50	CFAA	in-vitro
CCCCNC(=O)c1nnn(-c2ccccc2)c1C(C)C	16649612	YBTLGDFDXHNTKZ-UHFFFAOYSA-N	286.379	2.921	0	50	CFAA	
CC(C)(C(=O)N=c1nc[nH]s1)c1cccc(Cl)c1	585124888	YBWAGZCVPKPFAE-UHFFFAOYSA-N	281.768	2.530	0	50	CFAA	
Cc1cn(C(C)(C)C(=O)NCC2(c3ccccc3)CC2)cn1	585140656	INDUXLZJDKDBBB-UHFFFAOYSA-N	297.402	2.775	0	50	CFAA	
COc1ccc(CN[C@]23C[C@H]2COC32CCC2)cc1F	923033056	OKHAXMNOMLKTIP-BLLLJJGKSA-N	277.339	2.636	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)[C@@H]1CC[C@H](C(F)(F)F)C1	334246902	VAYAGBRUMQWMRL-BDAKNGLRSA-N	275.274	2.944	0	50	CFAA	
Clc1cnn(CCN2CCC[C@H]2c2cccnc2)c1	459391330	OVHOHMIGLMPEFP-AWEZNQCLSA-N	276.771	2.769	0	50	CFAA	
CC1(C)C[C@@H](CN2CCC(CCC(=O)O)CC2)CCO1	828509361	NIWKEIVGNQPYJM-AWEZNQCLSA-N	283.412	2.768	0	50	CFAA	
COc1cc(NC(=O)Cc2ccccc2)cc(OC)c1	451803	IZUPVBJGUXDAGU-UHFFFAOYSA-N	271.316	2.885	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)N1C[C@H](C)O[C@@H](C)C1	611236	UGFGURSOPNKFSA-UWVGGRQHSA-N	298.770	2.990	0	50	CFAA	
CO[C@@H](C(=O)NCc1ccccc1C)c1ccccc1	452530	MTWXMCGNPUOBTM-MRXNPFEDSA-N	269.344	2.999	0	50	CFAA	
O=C(Nc1ccon1)c1cccc(C(F)(F)F)c1	1054401	WNRVWDYOLGSJGR-UHFFFAOYSA-N	256.183	2.946	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@H](C)c1ccc2c(c1)OCO2	1055456	HGMMLVXDYWALMS-MRVPVSSYSA-N	288.303	2.511	0	50	CFAA	
CCOC[C@@H](O)CSc1nc2ccccc2s1	2496778	FGMJWOLUWDEXJZ-SECBINFHSA-N	269.391	2.786	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F	2572725	PUMMDCKRQRQFAD-LLVKDONJSA-N	297.326	2.736	0	50	CFAA	
CSc1ccc(S(=O)(=O)N2CCCCCC2)cc1	2871804	IEOSQCVXJIYIEU-UHFFFAOYSA-N	285.434	2.973	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(c3ccnc4c3ccn4C)C[C@H]21	2356145293	KBAPHXDJVKBVNO-JOQOYGCGSA-N	299.418	2.951	0	50	CFAA	
OCCNCCOc1c(Cl)cc(Cl)cc1Cl	2932572	QSTLCXAWLWKRPZ-UHFFFAOYSA-N	284.570	2.608	0	50	CFAA	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1	3306717	FVKHHSDBUUKYQB-JTQLQIEISA-N	289.347	2.918	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc(F)c(F)cc2Cl)C[C@@H](C)O1	3613309	KYLLOAGEXHTFRT-HTQZYQBOSA-N	289.709	2.868	0	50	CFAA	
CCOC(=O)c1c(NC(N)=O)sc2c1CCCCC2	3683258	MPRMGZGZSJSWHC-UHFFFAOYSA-N	282.365	2.684	0	50	CFAA	
Cc1[nH]nc(CCC(=O)N2CCc3ccccc3CC2)c1C	2356168238	VRHCPSUXLZPWOZ-UHFFFAOYSA-N	297.402	2.587	0	50	CFAA	
CCc1ccc(OCCCSc2n[nH]c(N)n2)cc1	6081064	FATLMGBKFOYFIQ-UHFFFAOYSA-N	278.381	2.511	0	50	CFAA	
CN(CCC(F)(F)F)C(=O)c1cc2ccccc2c(=O)o1	352290162	OSVVXRQRDWKGIG-UHFFFAOYSA-N	299.248	2.817	0	50	CFAA	
CSc1ccccc1C(=O)Nc1nnc(C)s1	6702811	AFHSYPPVGLPEKD-UHFFFAOYSA-N	265.363	2.821	0	50	CFAA	
O=C(O)c1ccc2c(c1C(=O)O)[C@@H]1C=C[C@@H]3C=C[C@H]2[C@@H]31	101046229	GJAIABJXCAUQMR-AHKPZJBNSA-N	268.268	2.636	0	50	CFAA	
Cc1ocnc1C(=O)N(C)Cc1nc2c(s1)CCCC2	176858623	IGYCRNXXRXRUTC-UHFFFAOYSA-N	291.376	2.591	0	50	CFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccco1	249283381	OIGRPOKRTFRCBE-IJLUTSLNSA-N	269.366	2.621	0	50	CFAA	
C[C@@H]1CCCCN1C(=O)[C@@H]1OCC[C@@H]1c1ccccc1	349046214	QJYWXVXEKADDDM-FVQBIDKESA-N	273.376	2.960	0	50	CFAA	
O=C(Nc1nnc([C@@H]2CCCO2)s1)c1cccc(F)c1	28232529	ZDIMUKZBLATEBN-JTQLQIEISA-N	293.323	2.781	0	50	CFAA	
COc1cccc(OCCCCN2C[C@H](C)O[C@@H](C)C2)c1	20167288	ZSGDBSFUHNUNLB-GJZGRUSLSA-N	293.407	2.963	0	50	CFAA	
CC[C@@]1(C(=O)Nc2cnn(CCC(C)C)c2C)CCCN1	423827433	NVSAHILHOGBUGG-INIZCTEOSA-N	292.427	2.708	0	50	CFAA	
C[C@@H](CS(C)(=O)=O)N[C@@H](C)c1cc2cccc(F)c2o1	353363557	MLCYZSDMZWIDOR-UWVGGRQHSA-N	299.367	2.656	0	50	CFAA	
COc1cc(NC(=O)N2C[C@@H](C)[C@H]2c2ccccc2)ncn1	120137375	ZMFPYIOJUZPJTR-ABAIWWIYSA-N	298.346	2.710	0	50	CFAA	
Fc1cccc(C[C@@H]2CN(Cc3cccnc3)CCO2)c1	20450042	YISOZMVXYYJSHZ-QGZVFWFLSA-N	286.350	2.664	0	50	CFAA	
C[C@H](CN)N(C)C(=O)[C@@H]1C[C@H]1c1cccc2ccccc12	252586272	OPKQTCSVNAYIHM-OAUYIBNBSA-N	282.387	2.749	0	50	CFAA	
CC(C)n1cc(CN2CCOC[C@@H]2CC2CCC2)cn1	354733356	PPBBLAPYWCSLJX-INIZCTEOSA-N	277.412	2.855	0	50	CFAA	
CCOc1ccnc(N2CCC(c3ccncc3)CC2)n1	65451163	ZDEAZNVJYHUNCX-UHFFFAOYSA-N	284.363	2.654	0	50	CFAA	
COc1cccc(Cc2noc([C@@H]3CCCOC3)n2)c1	329576864	OLORQAQNXORXIZ-GFCCVEGCSA-N	274.320	2.563	0	50	CFAA	
Cc1ncn(C[C@H]2CN(Cc3ccccc3)CCCO2)c1C	284166097	QLMUVUDXBYDORH-GOSISDBHSA-N	299.418	2.791	0	50	CFAA	
CCc1[nH]ccc1C(=O)N1CCC[C@H](OCC2CC2)C1	367536963	ALSDIFWVACCULK-ZDUSSCGKSA-N	276.380	2.608	0	50	CFAA	
CN(C(=O)c1ccccc1Cl)[C@H]1CCCC[C@@H]1O	10543068	LFZQNRZRDIBOBY-STQMWFEESA-N	267.756	2.716	0	50	CFAA	
CCN(Cn1nnc2ccccc21)C(=O)OC(C)(C)C	32602857	FABFNFPTRRCKIW-UHFFFAOYSA-N	276.340	2.646	0	50	CFAA	
COc1ccc(CNc2ccc(Cl)nn2)cc1OC	35139454	VEHZKJTXJXLWJQ-UHFFFAOYSA-N	279.727	2.759	0	50	CFAA	
Cc1nc(C)n(CCn2ccnc2[C@@H]2CC=CCC2)n1	77565823	BKUZGWHCTCDJLK-CQSZACIVSA-N	271.368	2.615	0	50	CFAA	
Cc1nc([C@H](C)NC(=O)Cc2ccc(O)c(F)c2)cs1	217101731	LKNZRVNTSBYUDJ-QMMMGPOBSA-N	294.351	2.716	0	50	CFAA	
CC(C)Cc1ccc(CN(C)C[C@@H]2COCCO2)s1	216257101	VCQODIKTFMSTJR-CYBMUJFWSA-N	283.437	2.794	0	50	CFAA	
CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccccn1	71863969	BJPGCHIJQUEXDY-UHFFFAOYSA-N	293.363	2.849	0	50	CFAA	
Cc1nc([C@H](C)N(C)Cc2nccn2C)c(C)s1	72162398	CVHMKFASEYQKPV-VIFPVBQESA-N	264.398	2.686	0	50	CFAA	
CCc1ccc(CN(C)c2cc(C)nc3ccnn23)nc1	72425316	AUDHHWHBWLDLRM-UHFFFAOYSA-N	281.363	2.632	0	50	CFAA	
O=C(O)c1ccc(Br)c(OCC2CC2)c1	139688488	QKXIYQNAAVSNCP-UHFFFAOYSA-N	271.110	2.936	0	50	CFAA	
Cc1ccc(C)c(CN=c2cc([C@@H]3CCOC3)nc[nH]2)c1	426658518	VLJUFYSBZTUJFI-CQSZACIVSA-N	283.375	2.631	0	50	CFAA	
O=C(CCc1cccnc1)N1CCC[C@H]1c1nccs1	220163654	DNIHJUZVQZHGCK-ZDUSSCGKSA-N	287.388	2.834	0	50	CFAA	
CC(C)C(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1	222974351	LRRJRKFKPMFCDD-PUJMQQBBSA-N	298.386	2.819	0	50	CFAA	
C[C@@H]1Sc2ccc(Br)cc2NC1=O	82620498	WUBGRNFSCYNDSN-YFKPBYRVSA-N	258.140	2.882	0	50	CFAA	
CN1CCCCC[C@H]1C(=O)NCCc1ccc(Cl)cc1	97393973	LLIVKKDOPCRFOM-HNNXBMFYSA-N	294.826	2.873	0	50	CFAA	
CCCc1nnc(NC[C@@H]2CCCN3CCCC[C@H]23)o1	95530312	YDQDDNZGSGABDR-QWHCGFSZSA-N	278.400	2.699	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@@H](Cc2cccc(CO)c2)C1	91411588	YTMDZKHKELYWOB-HNNXBMFYSA-N	273.376	2.536	0	50	CFAA	
CCc1nc(C)sc1CN1CC[C@](C)(O)C(C)(C)C1	91779641	WBWVLCQRAATWBM-HNNXBMFYSA-N	282.453	2.997	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)C[C@@H]1CCCCN1C	244764110	PBLPUNFLCVDURF-KRWDZBQOSA-N	298.434	2.993	0	50	CFAA	
O=C(c1ccccc1)C1CCN(C(=O)CC2CC2)CC1	298276133	GQFZUHIUOIVUOA-UHFFFAOYSA-N	271.360	2.908	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1c1cccc(Cl)c1)[C@H]1CCCOC1	245339097	QLIRXKAZLMEVNS-FPMFFAJLSA-N	279.767	2.739	0	50	CFAA	
O=C(O)[C@H]1CC[C@H](C(=O)c2ccccc2F)CC1	252669864	IWCJCEZRMNYYKH-MGCOHNPYSA-N	250.269	2.899	0	50	CFAA	
CC1=NO[C@@](C)(C(=O)NC2(c3cc(F)ccc3F)CC2)C1	534669611	ULVCIYZATMPSAS-CQSZACIVSA-N	294.301	2.625	0	50	CFAA	
Fc1ccc(Cc2noc([C@H]3C[C@H]4CC[C@H]3O4)n2)cc1	264986838	OABOZQJVPIXBRI-FRRDWIJNSA-N	274.295	2.834	0	50	CFAA	
Cn1cncc1C(=O)N(CC1CC1)C1CCCCC1	277620037	IODLPTJOGICSQZ-UHFFFAOYSA-N	261.369	2.605	0	50	CFAA	
C[C@H](CN1CCCC1)c1ncnn1CCc1ccccc1	822279786	LWWIADRSYPFUOF-OAHLLOKOSA-N	284.407	2.720	0	50	CFAA	
CC[C@H](NC1CSCCSC1)c1ncc(C)[nH]1	584900423	FPSNAKXUIUNKAA-NSHDSACASA-N	271.455	2.607	0	50	CFAA	
Cc1cc(C(=O)NCc2n[nH]c3c2CCCCC3)c(C)o1	584887338	PSTKBBQIPOFLBF-UHFFFAOYSA-N	287.363	2.818	0	50	CFAA	
C[C@H](OC(=O)C1CCCC1)c1nc(C2CC2)no1	918851512	UCIVIQJWCGHXNM-QMMMGPOBSA-N	250.298	2.741	0	50	CFAA	
Cc1cnn(-c2ccccc2)c1NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2	685939612	BOSZIDPGBWNNSW-RBSFLKMASA-N	297.358	2.687	0	50	CFAA	
CC(C)(C)c1cccc(C(=O)N=c2cc3n([nH]2)CCCC3)n1	1875274378	YRJRHQLYZYCLSV-UHFFFAOYSA-N	298.390	2.586	0	50	CFAA	
C[C@@H]1CCCCN1c1cc(C(=O)N2CCCC2)ccn1	1875254674	TXAVCPDJYQTVHV-CYBMUJFWSA-N	273.380	2.696	0	50	CFAA	
Cc1ccc(-c2cccc3c2COCC(=O)N3)c(CO)c1	1875325187	SSDPHJNAYKADEY-UHFFFAOYSA-N	283.327	2.623	0	50	CFAA	
O=C(NC[C@H]1CCCc2ccccc21)[C@H]1CC(C2CC2)=NO1	1875327998	TXJAHDVPSBYIFQ-RHSMWYFYSA-N	298.386	2.778	0	50	CFAA	
CC[C@@H](C)Cc1nc(CN)n(Cc2cccc(C)c2)n1	952869295	OPFIDXUSSVVNHZ-GFCCVEGCSA-N	272.396	2.682	0	50	CFAA	
CSCC(=O)Nc1cccc(N2C(=O)CC[C@@H]2C)c1	952991295	WWQJGMUQUKXXQV-JTQLQIEISA-N	278.377	2.503	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@H]2CCCS2)[nH]c1C	1413576651	XNSUVZHBTSGSIY-NWDGAFQWSA-N	279.409	2.586	0	50	CFAA	
C[C@H](O)[C@](C)(CNc1ncc(F)cn1)Cc1ccccc1	276578051	ARHZVKVCONJREE-LRDDRELGSA-N	289.354	2.657	0	50	CFAA	
CN(C(=O)c1ccco1)[C@H]1CCCc2cccnc21	170604789	KCZKFJXJPLQURC-LBPRGKRZSA-N	256.305	2.824	0	50	CFAA	
O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1	95708157	JLWCNEUUHMLQAZ-CYBMUJFWSA-N	277.320	2.510	0	50	CFAA	in-vitro
O=C(OCc1cc(F)ccc1F)c1n[nH]c2c1CCCC2	731705412	DBXPKVWRDGSYKZ-UHFFFAOYSA-N	292.285	2.924	0	50	CFAA	
CC(C)c1csc(NC(=O)[C@H](C)Cc2cnc[nH]2)n1	568104701	CIDMTKJZWGQPFM-SECBINFHSA-N	278.381	2.807	0	50	CFAA	
COc1c(C)cc(-c2cc(N)nc(N3CCCC3)n2)cc1C	1506418983	VZTZPFUTNFYRDC-UHFFFAOYSA-N	298.390	2.951	0	50	CFAA	
COc1ccccc1NS(=O)(=O)Cc1ccc(F)cc1	16579757	JNCOBBIVMWBOKZ-UHFFFAOYSA-N	295.335	2.776	0	50	CFAA	
O=C1c2ccccc2C(=O)N1Sc1ccccc1	393071	NMHKBABHRKQHOL-UHFFFAOYSA-N	255.298	2.990	0	50	CFAA	in-vitro
Cc1ncc(Cl)c(NCCCc2c(C)n[nH]c2C)n1	1704327848	KQKOMLTUCKXKAU-UHFFFAOYSA-N	279.775	2.823	0	50	CFAA	
CC(C)(NCc1ccn2ncnc2c1)c1ccccc1	1615591864	TWZLQSYXAYRDOR-UHFFFAOYSA-N	266.348	2.754	0	50	CFAA	
c1nc2c(cc1-c1cnn([C@H]3CCCCO3)c1)CCCO2	1616043689	YPWWSNUIBUSYDI-OAHLLOKOSA-N	285.347	2.969	0	50	CFAA	
Fc1cc(Br)ccc1OC[C@@H]1CCCNC1	14631334	ZSTNNLOBUGKBRG-SECBINFHSA-N	288.160	2.967	0	50	CFAA	in-vitro
Cc1cc(CN(C)CC[C@H](O)c2ccccc2)on1	216375701	HSGZSSURWLHSFZ-HNNXBMFYSA-N	260.337	2.539	0	50	CFAA	
O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	2320518	XBKBYAZSYJLJKK-ONEGZZNKSA-N	293.628	2.938	0	50	CFAA	
COc1cc(OC)c(OC)cc1CNC1CCCC1	5004991	LYPZELGBTGNVDO-UHFFFAOYSA-N	265.353	2.745	0	50	CFAA	
Cc1cc(=O)[nH]c(Nc2cccc(Br)c2)n1	13113930	SYSWGBQDFINSGW-UHFFFAOYSA-N	280.125	2.584	0	50	CFAA	
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O	13831145	VDOSWXIDETXFET-UHFFFAOYSA-N	283.306	2.746	0	50	CFAA	in-man
Cc1noc(-c2ccc(N[C@@H](C)Cc3cccnc3)nc2)n1	15063017	CCAYOLORBZJYDF-NSHDSACASA-N	295.346	2.878	0	50	CFAA	
O=C(c1ccnnc1)N1CCCC[C@H]1c1ccc(F)cc1	19112404	YVQYMURLFGVWMQ-HNNXBMFYSA-N	285.322	2.983	0	50	CFAA	
COCCN(C(=O)Nc1cccnc1)[C@H]1CCC[C@@H]1C	225438086	PSHPYWOJIACSOY-JSGCOSHPSA-N	277.368	2.751	0	50	CFAA	
COc1ccc(NC(=O)c2ccc(F)c(OC)c2)c(C)n1	128686768	NRYDLGCGTACRDI-UHFFFAOYSA-N	290.294	2.799	0	50	CFAA	
Cc1ccc(C)c(CN(C)c2ncnc3n[nH]cc23)c1	428664782	JRPYBRSTRPWJCR-UHFFFAOYSA-N	267.336	2.606	0	50	CFAA	
c1cc2ccc(-c3noc([C@H]4CCCOCC4)n3)nc2[nH]1	350255363	VSMQJOOKHPUAOY-NSHDSACASA-N	284.319	2.897	0	50	CFAA	
Cc1cccc(-c2n[nH]cc2CN2CC([C@H]3CCOC3)C2)c1	368444558	ZQIQVDBFTXSBAM-HNNXBMFYSA-N	297.402	2.853	0	50	CFAA	
CCc1nc(CN2CCCc3c(C)ccc(OC)c32)n[nH]1	159112257	MOJHNXQCPXQFRR-UHFFFAOYSA-N	286.379	2.637	0	50	CFAA	
O=C(Nc1ccc2[nH]ccc2c1)[C@H]1NCC12CCCC2	852787420	SGRPFGUATWRLNR-CQSZACIVSA-N	269.348	2.639	0	50	CFAA	
O=C(Nc1ccc(F)nc1)[C@@H]1[C@H]2Cc3ccccc3[C@H]21	860200773	FDZHODYOJPDHQI-NWANDNLSSA-N	268.291	2.745	0	50	CFAA	
O=C(CSc1ccc(Cl)cc1)NC[C@H]1CCCO1	454294	QGFPUNAVWUTQDF-LLVKDONJSA-N	285.796	2.727	0	50	CFAA	
CN(CC1CC1)C1CCN(Cc2ccccc2)CC1	127674364	UQGMUTKPJLJYCH-UHFFFAOYSA-N	258.409	2.993	0	50	CFAA	
C1CCN(CCNC2C3CC4CC(C3)CC2C4)CC1	32538779	IAVHTDQHPCGXFZ-UHFFFAOYSA-N	262.441	2.887	0	50	CFAA	
Cc1cccc(NC(=O)NCC[C@H]2CCCOC2)c1	299788475	PPJIBYRVSUVLHN-CYBMUJFWSA-N	262.353	2.933	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1	97805539	ADKZXAHKMKIPRY-CYBMUJFWSA-N	273.380	2.954	0	50	CFAA	
CN(Cc1cc(-c2ccccc2)no1)C[C@@H]1CCOC1	72150242	CGFUOJDCFJZGDC-ZDUSSCGKSA-N	272.348	2.810	0	50	CFAA	
Nc1cc2c(c(-c3ccccc3CO)c1)OCCCO2	2325773169	ZQKJPDZRSFRCGL-UHFFFAOYSA-N	271.316	2.589	0	50	CFAA	
O=C(NCc1ccc(Cl)cc1)[C@H]1CC=CC[C@H]1C(=O)O	51527	DGIODHUQSYKFKR-QWHCGFSZSA-N	293.750	2.623	0	50	CFAA	
CCN(CC)c1ccc(C(=O)n2nnc3ccccc32)cc1	60765	YEVQJKWVWNHPCK-UHFFFAOYSA-N	294.358	2.966	0	50	CFAA	
COc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1	110686	JSCDQNGJAQOHAI-QWHCGFSZSA-N	291.734	2.717	0	50	CFAA	
S=C(NCCc1ccccc1)NCc1cccs1	307251	NGFPILQBEUNZPU-UHFFFAOYSA-N	276.430	2.955	0	50	CFAA	
CC(=O)Nc1ccccc1C(=O)N1CCc2ccccc21	279167	RVKPHFXIULALBT-UHFFFAOYSA-N	280.327	2.848	0	50	CFAA	
COC(=O)c1c(O)cn(-c2cc(C)cc(C)c2)c1C	284379	PEMSQBMNVMGNPV-UHFFFAOYSA-N	259.305	2.895	0	50	CFAA	
O=C(C[C@H](c1ccccc1)c1ccco1)N1CCOCC1	547990	GWAUUCSOPGRDKL-OAHLLOKOSA-N	285.343	2.660	0	50	CFAA	
O=C1NCCCC[C@H]1NC1CCC(c2ccccc2)CC1	757641	RREHWQZQQPUIRS-OFLPRAFFSA-N	286.419	2.971	0	50	CFAA	
CCCCOC(=O)OCNC(=O)Oc1ccc(OC)cc1	2172806	RPYVANPHXOWTOA-UHFFFAOYSA-N	297.307	2.694	0	50	CFAA	
Cc1ccc2nc(NC(=O)c3cnccn3)sc2c1	2773059	ZLFCQMUYEHQUGK-UHFFFAOYSA-N	270.317	2.647	0	50	CFAA	
CN(C)CCCNC(=O)c1ccc(Cl)cc1Cl	2897747	ZGSPGTRUWYILLX-UHFFFAOYSA-N	275.179	2.675	0	50	CFAA	
O=C(O)c1ccc2nc(-c3ccc(F)cc3)cn2c1	4024401	NDWDOXBWVQISOA-UHFFFAOYSA-N	256.236	2.839	0	50	CFAA	
O=C(O)[C@]1(Cc2ccc3ccccc3c2)CCCN1	4241079	UQBLBPPJSSMFIP-MRXNPFEDSA-N	255.317	2.589	0	50	CFAA	
CCCSc1ccccc1C(=O)NCCOC	6703427	VDRSFIUVHAFVRM-UHFFFAOYSA-N	253.367	2.565	0	50	CFAA	
CCOc1ccc(NC(=O)NCc2ccncc2)cc1	6715142	JJCWPUVLFLKOOU-UHFFFAOYSA-N	271.320	2.802	0	50	CFAA	
CC[C@H](C)NCCOCCOc1ccc(C)cc1OC	2823578	QCADWUZQBCWTNK-AWEZNQCLSA-N	281.396	2.787	0	50	CFAA	
C=CC(=O)N(C)[C@@H]1C[C@@H](Oc2ccccc2)C1(C)C	863971109	FLTPLTWVYBIAGA-ZIAGYGMSSA-N	259.349	2.877	0	50	CFAA	
CO[C@H]1Cc2ccccc2N(C(=O)c2cccs2)C1	283286534	MKKPBZSEAPIFRT-LBPRGKRZSA-N	273.357	2.966	0	50	CFAA	
CN(CCOc1cccc(Cl)c1)C(=O)c1cc[nH]c1	68238367	ARSVZFMTXWTDCG-UHFFFAOYSA-N	278.739	2.819	0	50	CFAA	
CCc1ccc(/C(C)=C/C(=O)N2CC[C@H](CNC)C2)cc1	328596040	OYBRJEBVWLTUQE-WSYSLRRZSA-N	286.419	2.720	0	50	CFAA	
c1cnc(N2CCC(OCC3CCCC3)CC2)cn1	253430560	FIUHLAZBJQDXFR-UHFFFAOYSA-N	261.369	2.652	0	50	CFAA	
COc1ccccc1[C@@H](NCc1cnn(C)c1)c1ccco1	151104573	TUJXWTNIKVMLGD-QGZVFWFLSA-N	297.358	2.901	0	50	CFAA	
COc1cccc(C2CCN([C@@H]3CCOC3)CC2)c1F	367003599	ONNKPULGFNFAQH-CYBMUJFWSA-N	279.355	2.803	0	50	CFAA	
Clc1cccc(-c2nc(Cn3ccnn3)co2)c1	128038702	OHGVBOBCTNVSLV-UHFFFAOYSA-N	260.684	2.635	0	50	CFAA	
CSCC(=O)N1CCC(Oc2ccc(C)cc2)CC1	77471500	HWRQLVRQDWNWPG-UHFFFAOYSA-N	279.405	2.728	0	50	CFAA	
Brc1ccc2[nH]cc(CN3CCOCC3)c2c1	33882268	SNQRPKFNROMGEL-UHFFFAOYSA-N	295.180	2.763	0	50	CFAA	
C[C@H](CNC(=O)CCC1CCCC1)Oc1cccnc1	219481688	OUAOSZANNACJRW-CYBMUJFWSA-N	276.380	2.936	0	50	CFAA	
CNCC(=O)N1CCc2cc(Cl)cc(Cl)c2[C@@H]1C	336117558	PFCKWIPHTKKVKA-QMMMGPOBSA-N	287.190	2.659	0	50	CFAA	
CC(C)c1nc(CN(C)C[C@@H]2CCOC2)cs1	77340242	NMJMCXJXMCLJKR-NSHDSACASA-N	254.399	2.735	0	50	CFAA	
CSc1nn(C2CCCCC2)c2ncnc(N)c12	214080650	LNCSEZSUZSLOGS-UHFFFAOYSA-N	263.370	2.636	0	50	CFAA	
CO[C@@H](C(=O)Nc1ccc(C(C)=O)cn1)c1ccccc1	131544569	RENRQLIWQUGCKQ-OAHLLOKOSA-N	284.315	2.610	0	50	CFAA	
CCOc1ccccc1NC(=O)NC[C@@H]1CCCOC1	48695198	RTWMJVJMXFZFOX-LBPRGKRZSA-N	278.352	2.633	0	50	CFAA	
CSC1(CNC(=O)Nc2ccc(C(C)(C)C)nn2)CC1	225715072	PHRBXRNNVBVBQB-UHFFFAOYSA-N	294.424	2.791	0	50	CFAA	
COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N)cc2)cc1	40451239	SRFJZQDPQLYRGL-LLVKDONJSA-N	299.326	2.706	0	50	CFAA	
CNCCCC(=O)N1C[C@@H](c2ccccc2C)C[C@H]1C	237145834	NQAIEWPECYTLGM-CABCVRRESA-N	274.408	2.699	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@@H]3CC34CC4)CC2)c1	97334284	UNCDDZKZOFSOLD-AWEZNQCLSA-N	255.361	2.986	0	50	CFAA	
CSCCCNC(=O)c1c(C)n(C)c2ccc(O)cc12	97499664	JRUFPAOQHLHVMQ-UHFFFAOYSA-N	292.404	2.675	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1	96136080	JCPJILZIIPOEII-AWEZNQCLSA-N	297.362	2.962	0	50	CFAA	
CC(C)n1nc(C2CC2)nc1-c1ccc(-n2cnnc2)cc1	96166296	SMVNISIAIKBHIW-UHFFFAOYSA-N	294.362	2.984	0	50	CFAA	
CCc1cc(CN(C)Cc2[nH]nc(C)c2Cl)on1	97730053	MJOHBPVZOQWYFR-UHFFFAOYSA-N	268.748	2.554	0	50	CFAA	
CC[C@@H](Nc1ncnc2nc(C)cc(C)c12)c1nc(C)no1	95354201	HIDUBYFAXQMTOM-LLVKDONJSA-N	298.350	2.896	0	50	CFAA	
O=C1CCC(c2ccccc2)(c2ccccc2)CN1CCO	91737171	JKIUTNUTMQLPOT-UHFFFAOYSA-N	295.382	2.587	0	50	CFAA	
CC[C@H](C)Oc1ccccc1-c1nc2c([nH]1)CCCNC2=O	95511769	VFUXKNHPXLFUQS-NSHDSACASA-N	299.374	2.930	0	50	CFAA	
Cc1cc(N2CCC[C@H](CCC(=O)N(C)C)C2)cc(C)n1	96180289	LIEOWOFSJVEEAR-OAHLLOKOSA-N	289.423	2.783	0	50	CFAA	
Cc1ccc(CN(C)C(=O)CCCn2cccn2)s1	244787844	QEROQKMIWDYAMA-UHFFFAOYSA-N	277.393	2.692	0	50	CFAA	
O[C@@]1(c2ccccc2)CCN(CCCc2ccco2)C1	244602107	DXPQVKYKVPRUCH-KRWDZBQOSA-N	271.360	2.806	0	50	CFAA	
O=C(Nc1ccc(-c2ccccc2)nn1)c1ccc(F)cn1	183049665	JFSGUALCUPGAMS-UHFFFAOYSA-N	294.289	2.930	0	50	CFAA	
O=C(CC1CCC(F)(F)CC1)Nc1cncnc1	626477754	ROTZTMBAQNBCAI-UHFFFAOYSA-N	255.268	2.631	0	50	CFAA	
Cc1nc(CN2CC(N3CCCC[C@H]3C)C2)cs1	252489617	JUVPONZZZFLMCX-LLVKDONJSA-N	265.426	2.510	0	50	CFAA	
CC(C)Cc1nc(-c2ccoc2)n(CC(C)(C)O)n1	670468410	GPDHAEOQYLSKPQ-UHFFFAOYSA-N	263.341	2.508	0	50	CFAA	
COCCc1nc(CCSC)n(-c2ccccc2F)n1	670455100	NWKNBTRGBVGNBE-UHFFFAOYSA-N	295.383	2.501	0	50	CFAA	
Cc1nc2c(s1)[C@H](N[C@H]1CCC[C@H]1CO)CCC2	685939675	GCXFZUGVVXTGBW-GMXVVIOVSA-N	266.410	2.580	0	50	CFAA	
CCN(C(=O)c1cc2ccc(Cl)cc2[nH]1)[C@@H]1CCNC1	1875270187	LLMJOWWLBTZTGI-GFCCVEGCSA-N	291.782	2.645	0	50	CFAA	
C[C@@H](NC(=O)N1CCC1)c1ccc2nc(C3CC3)[nH]c2c1	1875276688	PFRTUPZHIFVIQQ-SNVBAGLBSA-N	284.363	2.917	0	50	CFAA	
Cc1cc([C@H](C)NCc2cn(C)nc2C(=O)O)c(C)s1	1875270626	PEMNHZHEKJLJHM-VIFPVBQESA-N	293.392	2.647	0	50	CFAA	
Cc1nccnc1CCN(C=O)Cc1cccc(Cl)c1	1875325566	PFTCBPSJRNJEGU-UHFFFAOYSA-N	289.766	2.640	0	50	CFAA	
CCOCCC(=O)Nc1ccc(N2C(=O)CC[C@H]2C)cc1	952989102	QKVYTHJSOFDIKK-GFCCVEGCSA-N	290.363	2.567	0	50	CFAA	
C[C@]1(C(=O)NCc2cncc(O)c2)C[C@@H]1c1ccccc1	886275469	ZZJRXZMNUXYENE-WBVHZDCISA-N	282.343	2.597	0	50	CFAA	
CCCN(CCC)C(=O)CCC(=O)Nc1ccsn1	1361603511	CCCYZDBLDKMNCC-UHFFFAOYSA-N	283.397	2.510	0	50	CFAA	
Cc1ccnc(N2CCC[C@H](c3cnn(C)c3)C2)c1	685906157	QYKPNIQLMOVCGY-ZDUSSCGKSA-N	256.353	2.508	0	50	CFAA	
C[C@H](c1ccc(Cl)cc1)N1CC[C@H](C(=O)O)C1	86790086	UBRAIHYXQBCAKU-KOLCDFICSA-N	253.729	2.808	0	50	CFAA	
COc1cc(C(=O)N[C@H]2CCCCC[C@@H]2CO)ccc1F	170055547	CDNKTKCEZWAICC-OCCSQVGLSA-N	295.354	2.505	0	50	CFAA	
CCOc1cc(C(=O)N[C@H]2C[C@H]2CC)ccc1OC	170627014	ZFMFODQLVNRQQV-PWSUYJOCSA-N	263.337	2.622	0	50	CFAA	
CCOCC(=O)NCc1ccc(C(F)(F)F)cc1C	189835640	UMGXRXKXADLRGO-UHFFFAOYSA-N	275.270	2.667	0	50	CFAA	
C[C@H](NC[C@H]1COc2ccccc2O1)c1nccs1	86508049	JRYIEVGSOPLTKD-QWRGUYRKSA-N	276.361	2.634	0	50	CFAA	
C[C@H]1CCSCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	192355898	SRCFDMOLGYUWJD-ZDEQEGDKSA-N	251.395	2.553	0	50	CFAA	
C[C@]1(Cc2cccc(F)c2)CCCN1C(=O)[C@H]1CCCO1	572882280	GOELNLHSOKMONV-NVXWUHKLSA-N	291.366	2.928	0	50	CFAA	
O=C(O)c1coc(CN2CCC[C@@H]2c2ccccc2)n1	579119567	RKWNYOZEOXPJRB-CYBMUJFWSA-N	272.304	2.710	0	50	CFAA	
CC12CC(CN1C(=O)c1cc(F)c(F)c(F)c1F)C2	585113986	RZCVZSNOEIENPS-UHFFFAOYSA-N	273.229	2.868	0	50	CFAA	
Fc1cccc(CN2CCC[C@@H](n3ccnn3)CC2)c1	585116172	JQMWZGLGKQYROF-OAHLLOKOSA-N	274.343	2.644	0	50	CFAA	
Cc1cccc(OC2CN(C(=O)C[C@H]3CC3(F)F)C2)c1	1857686666	BGKWFLBIOIBIPK-NSHDSACASA-N	281.302	2.630	0	50	CFAA	
CCN(C[C@H]1CCCCO1)c1ccc(C(C)=O)cn1	1529184983	GXIULYPWEWJVBZ-CQSZACIVSA-N	262.353	2.680	0	50	CFAA	
CCOCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccc(C)cc12	1615613547	YEFVNVDWWJXZGR-XJKSGUPXSA-N	290.363	2.597	0	50	CFAA	
N=C1NC(=O)/C(=C/c2c(F)cccc2Cl)S1	4037754	ZZZUCQJKRGOXLL-YWEYNIOJSA-N	256.689	2.618	0	50	CFAA	
COP(=O)(OC)Oc1ccc([S@@](C)=O)c(C)c1	5765210	GTZCKTIZOGTWQO-KRWDZBQOSA-N	278.266	2.512	0	50	CFAA	in-vitro
Cc1cccc(CN2CCN(Cc3ccccn3)CC2)c1	19789323	OTXNBYLWZDXSNW-UHFFFAOYSA-N	281.403	2.708	0	50	CFAA	
CNC(=O)c1cnc(C=Cc2ccc3c(c2)CCO3)s1	1857532156	DYAKSRKDIBLKMR-UHFFFAOYSA-N	286.356	2.608	0	50	CFAA	
C[C@@H](NC(=O)c1c[nH]c(=N)s1)c1ccc2[nH]ccc2c1	1857683681	LWFAWKNPSYXSSQ-MRVPVSSYSA-N	286.360	2.528	0	50	CFAA	
CC[C@@](C)(O)Cc1cn(-c2ccccc2Cl)nn1	585091479	GCAYBXJAIRBSQJ-CYBMUJFWSA-N	265.744	2.624	0	50	CFAA	
Cc1ccc(C)c(CN(C)C(=O)c2cc(C(=O)O)co2)c1	263570946	IVAVQSZBUMEZSL-UHFFFAOYSA-N	287.315	2.867	0	50	CFAA	
Cc1nc(C)c(CN2CCCC[C@@H]2C2(CN)CCC2)o1	903810972	ILRCULHHIZPSPH-OAHLLOKOSA-N	277.412	2.775	0	50	CFAA	
CC1(C)COC[C@H]1NCc1cnc(C2CC2)s1	574897884	GNZPVYQVVXSHJJ-LLVKDONJSA-N	252.383	2.535	0	50	CFAA	
Cc1ccc(C(=O)NCCOc2ccccc2)cc1	3163416	ZHHIAIGERCIAQT-UHFFFAOYSA-N	255.317	2.804	0	50	CFAA	biogenic
Cc1cc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)ccc1F	4858368	YFSVVBVUHUCHMR-QMTHXVAHSA-N	285.384	2.991	0	50	CFAA	
CCOc1cccc(-c2cn(-c3ccc(F)nc3)nn2)c1	2325818222	NYEOXYFNDJYDMT-UHFFFAOYSA-N	284.294	2.867	0	50	CFAA	
C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1ccsc1	2325864274	KZRLASZUWULOBU-MDZLAQPJSA-N	263.410	2.869	0	50	CFAA	
O=C(O)c1nccnc1C(=O)Nc1cccc2ccccc12	175794	RRBYWKWUTCITPP-UHFFFAOYSA-N	293.282	2.580	0	50	CFAA	
Cc1nnc(NC(=O)[C@H](C)Oc2ccccc2C)s1	364772	MGCOXPKQOJSKGN-VIFPVBQESA-N	277.349	2.561	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1O)c1ccccc1	438828	RCKKAMQNVBUTBN-UHFFFAOYSA-N	272.329	2.519	0	50	CFAA	
C[C@H]1CCCCN1C(=S)NC(=O)c1ccccc1	439962	AEVFOGYEBAPODG-NSHDSACASA-N	262.378	2.576	0	50	CFAA	
COc1cccc(-c2nc(-c3cccnc3)no2)c1OC	496458	KLSSKMQRCSQKCI-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
Oc1ccc(Br)c(I)c1	2545222	AQERVRQXHVITFA-UHFFFAOYSA-N	298.905	2.759	0	50	CFAA	
CC(=O)N1CCC(C(=O)Nc2cccc(Cl)c2C)CC1	6725478	RAQVPTKCLJDCAZ-UHFFFAOYSA-N	294.782	2.845	0	50	CFAA	
CCn1c(=O)c(-c2ccc(C(=O)O)cc2)nc2ccccc21	114966922	PNKDKKAVKSCSEN-UHFFFAOYSA-N	294.310	2.782	0	50	CFAA	
CCCCc1nc(CN2CCC[C@@H](N3CCCC3)C2)c[nH]1	22913848	BPFOODCSZXZQPY-MRXNPFEDSA-N	290.455	2.813	0	50	CFAA	
C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)c2cccnc2)C1	229405803	MICYARTYKFLPHK-WMLDXEAASA-N	295.386	2.647	0	50	CFAA	
C[C@@H](c1nc([C@H]2CCOC2)no1)c1cccs1	120115983	PBHNZUWOSJKPGY-BDAKNGLRSA-N	250.323	2.787	0	50	CFAA	
Cc1nsc(N2CCC(F)(c3ccccn3)CC2)n1	328597612	IATMKEMLWOSLSR-UHFFFAOYSA-N	278.356	2.707	0	50	CFAA	
FC(F)(F)CN(Cc1ccccn1)[C@H]1CCCNCC1	328606917	TYJNCIBAZVMMGZ-ZDUSSCGKSA-N	287.329	2.588	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC1C[C@@H](C)O[C@H](C)C1	328635979	VFWXXSQGNUZEHP-RGCMKSIDSA-N	255.402	2.593	0	50	CFAA	
COc1ccc(OC)c([C@@H](O)[C@H](C)NC(C)(C)C)c1	57208	TWUSDDMONZULSC-HZMBPMFUSA-N	267.369	2.514	0	50	CFAA	biogenic,in-man
CCOC(=O)c1cnc(-c2ccccn2)nc1C(F)(F)F	1399502	PLFLYSSWKISNDL-UHFFFAOYSA-N	297.236	2.734	0	50	CFAA	
O=C(O)c1cc(Cl)cn(Cc2cccc(Cl)c2)c1=O	2508483	YFAMZLDMPQZIBK-UHFFFAOYSA-N	298.125	2.902	0	50	CFAA	
CC1(C)CC(NCc2cnc3ccccn23)CC(C)(C)N1	236738921	VFLUCIPLTGRZQC-UHFFFAOYSA-N	286.423	2.733	0	50	CFAA	
O=C(NOCc1csc([C@@H]2CCCO2)n1)C1CCCC1	153267203	SJZRZEZEERTTPS-LBPRGKRZSA-N	296.392	2.733	0	50	CFAA	
CCc1oc(C(=O)N2CCC[C@@H]2C2CCC2)cc1C(=O)O	261696222	SJTHSJJXEZLHDY-GFCCVEGCSA-N	291.347	2.945	0	50	CFAA	
CC(C)n1[nH]c(=O)c2c1N=C(O)C[C@@H]2c1cccc(O)c1	71281967	PZEAETQTTSETRP-LLVKDONJSA-N	287.319	2.587	0	50	CFAA	
N[C@@H]1CC[C@H](C(=O)N(Cc2ccc(F)cc2)CC2CC2)C1	237951791	IRMSTHICMWGCRA-GOEBONIOSA-N	290.382	2.692	0	50	CFAA	
Cc1oc2ccccc2c1CN1CCC[C@@H]1Cn1cncn1	375829673	KHOFJBHXYPPECK-CQSZACIVSA-N	296.374	2.997	0	50	CFAA	
O=C1[C@@H]2CCCCN2C(=O)N1[C@@H]1[C@H]2CCc3ccccc3[C@H]21	241287053	LJLWMLLEVIVEQC-CAOSSQGBSA-N	296.370	2.532	0	50	CFAA	
C[C@@H](N(C)C(=O)c1ccc2[nH]cnc2c1)C1(C)CC1	176330233	ADDPSNTVDPWIDH-SNVBAGLBSA-N	257.337	2.824	0	50	CFAA	
Cc1cc(Cl)ccc1C(=O)NC1(C(N)=O)CCCCC1	178091055	AJHZMZQHRFQQDR-UHFFFAOYSA-N	294.782	2.566	0	50	CFAA	
Cc1nnc(-c2ccc([C@H](C)N3CCOCC3)cc2)s1	426634346	UQZLQJBQPSVEJO-NSHDSACASA-N	289.404	2.907	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(Cc2cnc(C)cn2)C1	91680284	GVORNCPDSWRATA-QGZVFWFLSA-N	289.423	2.716	0	50	CFAA	
CSc1cccc([C@@H](C(=O)O)N2CCSCC2)c1	95391797	VRJLZSJIILEBHI-LBPRGKRZSA-N	283.418	2.583	0	50	CFAA	
O=C1CC[C@H](C(=O)N2CCC(C(F)F)CC2)n2cccc21	335850478	ORVIMCVMRRBGTR-GFCCVEGCSA-N	296.317	2.509	0	50	CFAA	
c1cc(-c2ccc3c(c2)OCO3)cc(-n2cnnc2)c1	96150874	SJHLWDZKVQXLFI-UHFFFAOYSA-N	265.272	2.663	0	50	CFAA	
CC(=O)c1cnc(NC[C@H]2OCCc3ccccc32)nc1C	92028611	OUNGTIZQKJZVNY-MRXNPFEDSA-N	297.358	2.714	0	50	CFAA	
CN1CC[C@@H](CN(C)Cc2ccc3cc(O)ccc3c2)C1	97259216	XJGNMFGKNHOWGY-OAHLLOKOSA-N	284.403	2.929	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NCc1cccnc1	245442769	IHWUHOZHVYYEIR-VHDGCEQUSA-N	273.380	2.944	0	50	CFAA	
COc1ccc(CCCC(=O)NCC[C@@H]2CCOC2)cc1	344261467	GCZAPPDFSLBJGJ-OAHLLOKOSA-N	291.391	2.561	0	50	CFAA	
CN(C)C1(CNC(=O)C[C@@H]2CC2(F)F)CCCCCC1	534660445	NARCAVPWEZWXBZ-GFCCVEGCSA-N	288.382	2.803	0	50	CFAA	
CCSCC(=O)N[C@@H](c1cc(C)ccn1)C1CC1	534666886	KMFVRJYMKQFJLW-CQSZACIVSA-N	264.394	2.710	0	50	CFAA	
CCOC(=O)c1ccc(F)c(F)c1Br	260493230	VJNHVXSGUWMEBO-UHFFFAOYSA-N	265.053	2.904	0	50	CFAA	
O=C(C1CC=CC1)N1CCO[C@@H](c2ccccc2)C1	265859868	HKHMFWOAGSOOCV-OAHLLOKOSA-N	257.333	2.553	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@H](CCN(C)C)c1ccccc1	534664776	KTLROSUANNVEBP-MRXNPFEDSA-N	285.391	2.746	0	50	CFAA	
CCCc1nc(C)cc(N[C@@H]2CCC[C@H]2N(C)C)n1	823015205	XRACOLVSSODBHG-CHWSQXEVSA-N	262.401	2.632	0	50	CFAA	
Cc1cc(C)c(CN(C)C[C@@H]2CCCN2C)c(C)c1CO	584894417	QQSBTSQDGSKPEM-INIZCTEOSA-N	290.451	2.630	0	50	CFAA	
Oc1ccccc1-c1ccc([C@@H]2COCCN2)cc1	585133947	GJCHMWZNHMTBQL-HNNXBMFYSA-N	255.317	2.720	0	50	CFAA	
Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N	584641307	IMTLECOSKPMJEX-UHFFFAOYSA-N	258.365	2.693	0	50	CFAA	
CC[C@@H](C)[S@@](C)(=O)=NC(=O)c1c(Cl)cnn1CC	1875299292	GSZRHVSZMCQUBV-NTCNTBNZSA-N	291.804	2.593	0	50	CFAA	
CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CC(=O)O	958528719	SLFWUPRSLGCXNI-ILDUYXDCSA-N	269.341	2.639	0	50	CFAA	
C[C@H]1CCC[C@@H](c2nc(-c3nn[nH]c3Cl)no2)C1	1775985308	NNAGPUYTJAWYGI-NKWVEPMBSA-N	267.720	2.802	0	50	CFAA	
C=CC(=O)N[C@H]1CC(C)(C)[C@@H]1OCc1ccccc1	1776006413	VLQFEFSXOCPPBA-DZGCQCFKSA-N	259.349	2.673	0	50	CFAA	
Cc1cc(O)ccc1C(=O)NCCCOC1CCCC1	134225354	LCPAJJMXDBJPNL-UHFFFAOYSA-N	277.364	2.780	0	50	CFAA	
Clc1ncccc1CNc1cnc2[nH]ncc2c1	1461791216	KAELFTGDLXTIJC-UHFFFAOYSA-N	259.700	2.618	0	50	CFAA	
Cc1noc(C)c1[C@H](C)CNc1ncnc(N)c1Cl	277897980	UDZQISBGHZMMME-ZCFIWIBFSA-N	281.747	2.533	0	50	CFAA	
O=C1CCC(CC(=O)N2CCC[C@H]3CCC[C@H]32)CC1	170608830	CWDQKCIEJSLKJX-UKRRQHHQSA-N	263.381	2.927	0	50	CFAA	
C[S@@](=O)c1ccc(CNc2ccc(F)nc2F)cc1	170619376	PJBPEVBUPSPGOR-LJQANCHMSA-N	282.315	2.709	0	50	CFAA	
CC(C)c1cc(C(=O)N(C)CC2(O)CCCCCC2)no1	186940622	NVFQPDMYTLBZOK-UHFFFAOYSA-N	294.395	2.955	0	50	CFAA	
CC(C)[C@@H]1CCCN(C(=O)Nc2cn[nH]c2)CC1	172196722	QFUYDOKMMZKCEJ-LLVKDONJSA-N	250.346	2.700	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC[C@@]2(CCCN2)C1	91302503	RNYKXNHOUZKSHQ-INIZCTEOSA-N	274.364	2.541	0	50	CFAA	in-vitro
CNC(=O)c1cccnc1N1CCC(CC(C)C)CC1	301632661	DDTGSKLZHNBLPH-UHFFFAOYSA-N	275.396	2.704	0	50	CFAA	
Cc1nc2ccccc2nc1NC[C@@H](CC1CC1)C(=O)O	405419592	PGZKFSLNVLJHHL-GFCCVEGCSA-N	285.347	2.851	0	50	CFAA	
Cc1cc(F)c(C(=O)NCc2ccncc2C)cc1F	188874284	FFRGWIDZDGOBTN-UHFFFAOYSA-N	276.286	2.907	0	50	CFAA	
Cc1cc(-n2cccn2)ccc1NC(=O)c1ccncc1	190195639	AHDCHCZKRZHVCX-UHFFFAOYSA-N	278.315	2.828	0	50	CFAA	
Cc1cc(C)c(N2C(=O)[C@H]3CCCCN3C2=O)c(C)c1	225559194	MGZCRDOQGCCKHW-CYBMUJFWSA-N	272.348	2.933	0	50	CFAA	
Cc1cc(=NC(=O)[C@H]2CCCO[C@H]2C(C)C)c(C)c[nH]1	568742003	BWMYATPKTWUALJ-ZFWWWQNUSA-N	276.380	2.510	0	50	CFAA	
CCc1nccn1C[C@H](C)NCCc1nc2ccccc2[nH]1	1506404242	GMVVPRBTHCRVBG-ZDUSSCGKSA-N	297.406	2.543	0	50	CFAA	
CO[C@@H]1CCC[C@]12CCCN(Cc1ccncc1)C2	1704325278	LBVJDPWNWYDQQP-HZPDHXFCSA-N	260.381	2.863	0	50	CFAA	
COc1cc(C=O)ccc1OCc1csc(C)n1	3330541	KQJKXBCWWWOERE-UHFFFAOYSA-N	263.318	2.852	0	50	CFAA	in-vitro
NCCCCc1nnc(NC[C@H]2CC23CCCCC3)o1	1772712944	WFWFGBDJAGBSRB-GFCCVEGCSA-N	278.400	2.733	0	50	CFAA	
O=C(c1cccc(Cn2cccn2)c1)C1CCOCC1	1772804435	OYWATKHMRXKDKV-UHFFFAOYSA-N	270.332	2.541	0	50	CFAA	
Cc1c(CN(C)CC[C@@H]2COCCO2)[nH]c2ccccc12	1775982710	OERULTNZMLPIDU-CQSZACIVSA-N	288.391	2.714	0	50	CFAA	
O=S(=O)(Nc1ccccn1)c1ccc(Cl)cc1	5583183	ABTLMGYPRQPZJF-UHFFFAOYSA-N	268.725	2.536	0	50	CFAA	
CCc1ccccc1OCC(=O)c1ccc(O)cc1O	11847617	BORDVMVUWZAKTA-UHFFFAOYSA-N	272.300	2.922	0	50	CFAA	
CC(C)CC(=O)NC[C@@H]1CC(Cc2ccc(F)cc2)=NO1	12035602	LNJHOUROZRROCU-HNNXBMFYSA-N	292.354	2.675	0	50	CFAA	
Cc1c(NC(=O)CC2CCC2)c(=O)n(-c2ccccc2)n1C	15686210	WSTSLVOSMQFUCG-UHFFFAOYSA-N	299.374	2.613	0	50	CFAA	
Cc1ccc([C@H]2CNC[C@H]2NC(=O)OC(C)(C)C)cc1	15020626	KDBWMCGWFKBCFT-ZIAGYGMSSA-N	276.380	2.575	0	50	CFAA	in-vitro
O[C@@H]1C[C@@H]2CN(Cc3cccc(Cl)c3Cl)C[C@@H]21	1772708517	HUIKWNRYYPOTPJ-JFGNBEQYSA-N	272.175	2.806	0	50	CFAA	
O=c1c(Cc2ccccc2)c(O)[nH]c2ccc(F)cc12	5819228	AGXZIUVUZSPXRJ-UHFFFAOYSA-N	269.275	2.964	0	50	CFAA	
COc1cccc2c1N(C(=O)c1ccco1)CCC2	12371693	DODRTDLQBQNSDR-UHFFFAOYSA-N	257.289	2.881	0	50	CFAA	
CC(C)C[C@H]1CC(=O)N(Cc2nccn2C(C)C)C1	95530388	HEHFDLJPQXVFGQ-ZDUSSCGKSA-N	263.385	2.859	0	50	CFAA	
Cc1ccc(S(=O)(=O)[N@]2C[C@@H]2c2ccccc2)cc1	1857775688	KUWCTOOXSUPLAW-HZPDHXFCSA-N	273.357	2.741	0	50	CFAA	
Cn1cc(C(=O)NCc2cc(Cl)cs2)c(Cl)n1	2325874544	QGUPYHVXLQCHNV-UHFFFAOYSA-N	290.175	2.718	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1	143736	DDWOEYMOEDHDFN-UHFFFAOYSA-N	285.299	2.719	0	50	CFAA	
CN(C(=O)c1cccs1)c1ccccc1C(=O)O	199750	SAPHZHILWQDBSB-UHFFFAOYSA-N	261.302	2.723	0	50	CFAA	
O=C(c1ccco1)N1CCN(C2CCCCCC2)CC1	239030	CXTTZSXFPZCNPD-UHFFFAOYSA-N	276.380	2.760	0	50	CFAA	
N[C@@H](CC(=O)O)c1cccc(OCc2ccccc2)c1	266068	WEVLKELFUCFYHL-HNNXBMFYSA-N	271.316	2.740	0	50	CFAA	
CC(=O)O[C@H](C(=O)NCc1ccccc1)c1ccccc1	406496	HZUAABDZTNOQFU-INIZCTEOSA-N	283.327	2.607	0	50	CFAA	
COc1ccccc1[C@H](O)Cc1nc2ccccc2n1C	447930	HAFWSKZGRALFKD-OAHLLOKOSA-N	282.343	2.858	0	50	CFAA	
Cc1occc1C(=O)N[C@H](C)c1ccc2c(c1)OCO2	1054893	FVHBAQGZGGWHKB-SECBINFHSA-N	273.288	2.808	0	50	CFAA	
C[C@H](c1ccccc1)[C@@H]1CC(=O)N(Cc2ccco2)C1=O	2848155	MKURUVKEYHSKKR-DOMZBBRYSA-N	283.327	2.958	0	50	CFAA	
O=C(CCSc1ccccc1)Nc1ncccn1	2879430	YNXXZWCDFBHUQB-UHFFFAOYSA-N	259.334	2.598	0	50	CFAA	
Cc1cccc(C)c1CN1CCC[C@@]12CCCNC2=O	2356146001	MSVGPDMDSBZCOI-QGZVFWFLSA-N	272.392	2.548	0	50	CFAA	
Cc1csc(SCC(=O)NC2CCCCC2)n1	3413998	CELWZDXDEBQSCG-UHFFFAOYSA-N	270.423	2.993	0	50	CFAA	
COc1cccc(-c2cc(C(=O)NCc3ccco3)no2)c1	3907897	VLTZRGPEWQWHCK-UHFFFAOYSA-N	298.298	2.873	0	50	CFAA	
COc1ccc(OC[C@@H](O)CNc2ccc(C)cc2)cc1	4331433	HNKILEPFUQPLMX-HNNXBMFYSA-N	287.359	2.855	0	50	CFAA	
CN(C)C(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1	4756049	YDXFVSDNPMKYPC-DTQAZKPQSA-N	294.354	2.546	0	50	CFAA	
O=CNCCc1nc2ccccc2n1Cc1ccccc1F	4810416	ZVWGGFXFYYTCPN-UHFFFAOYSA-N	297.333	2.512	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1	4843045	VCVJGEKTCIDUJO-UHFFFAOYSA-N	285.299	2.575	0	50	CFAA	
Cc1cc(S(=O)(=O)NC(C)C)c(C)cc1Cl	6699322	FHGFPDGXJQMOME-UHFFFAOYSA-N	261.774	2.644	0	50	CFAA	
CCCN1CCN(C(=O)Nc2ccccc2OCC)CC1	6726434	ZFQKTXMGHIPBJA-UHFFFAOYSA-N	291.395	2.645	0	50	CFAA	
Cc1ccc(Cn2c(CCO)nc3ccccc32)cc1	8786067	XGKMDZKIVNXSAZ-UHFFFAOYSA-N	266.344	2.928	0	50	CFAA	
Clc1ccccc1-c1nc(-c2cnccn2)no1	20859253	QJZXGGRIABFCLY-UHFFFAOYSA-N	258.668	2.847	0	50	CFAA	
COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1	101168346	KSKRJZMRHSNRBX-UHFFFAOYSA-N	291.310	2.827	0	50	CFAA	
CC(=O)Nc1ccc(-c2ccccc2CCN)cc1	67975741	JHOAVHXYSJEUCM-UHFFFAOYSA-N	254.333	2.813	0	50	CFAA	
CN(CCCc1nc2ccccc2[nH]1)C1CCOCC1	20999435	SLZPTEGODWTBMH-UHFFFAOYSA-N	273.380	2.606	0	50	CFAA	
Cc1cc(N(C)C[C@@H]2CCCCO2)nc(-c2cccnc2)n1	65488936	STLWOZPVPUTJJX-HNNXBMFYSA-N	298.390	2.852	0	50	CFAA	
Cc1cc(N2CCC[C@@H](CO)C2)nc2cc(F)ccc12	23634024	NBKIIUOLIARMAU-GFCCVEGCSA-N	274.339	2.891	0	50	CFAA	
Cc1ccc(-c2csc3ncn4nnnc4c23)cc1	66609	BFNIBJNLZFMQCB-UHFFFAOYSA-N	267.317	2.709	0	50	CFAA	
CN(C)C(=O)CN1Cc2ccccc2C[C@@H]1c1ccccc1	174036866	QMGDSLBEWAVBOF-GOSISDBHSA-N	294.398	2.874	0	50	CFAA	
Cc1nn(C)c(C(=O)N[C@@H]2CCCC[C@H]2C)c1Cl	2781308	SAEGNBHLMGGLEF-PSASIEDQSA-N	269.776	2.690	0	50	CFAA	
CC(=O)N1CCN(C[C@H]2CCC=CO2)CC12CCCCC2	253429313	SRJJCNJPEHQKRJ-MRXNPFEDSA-N	292.423	2.546	0	50	CFAA	
CCCN(Cc1cc(C(C)=O)cn1C)C[C@@H]1CCCO1	216088725	AYCTWDOPAVIYKA-INIZCTEOSA-N	278.396	2.619	0	50	CFAA	
CC(C)c1nccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)n1	71754559	XWQSJJHPYDKQCW-YOEHRIQHSA-N	289.423	2.727	0	50	CFAA	
COCc1ccc(CNC(=O)N2C[C@H]3CCC[C@H]3C2)cc1	157260284	SOGREGAZEPSTMQ-IYBDPMFKSA-N	288.391	2.775	0	50	CFAA	
CN(Cc1ccc(F)cc1Cl)C(=O)CC1CCNCC1	237096822	VKFLWMWQCWOYMH-UHFFFAOYSA-N	298.789	2.827	0	50	CFAA	
C[C@H](CNC(=O)NCc1cnc(Cl)s1)C1CC1	864095741	ZKKLBZHKMUXTTN-SSDOTTSWSA-N	273.789	2.642	0	50	CFAA	
Cc1nn(C)c(Cl)c1[C@H]1CCCN1CCCCC(=O)O	374712373	SXBMZAHLJDSCON-LLVKDONJSA-N	299.802	2.774	0	50	CFAA	
Cc1nn(C)c2c1[C@@H](c1c(F)cccc1Cl)CC(=O)N2	72115969	AODOLBXIQGJTRY-QMMMGPOBSA-N	293.729	2.995	0	50	CFAA	
CCC[C@@H](NC[C@]1(C)CCC(=O)N1)C1CCCC1	453429225	QFKHRHLYBKCVEJ-HIFRSBDPSA-N	252.402	2.604	0	50	CFAA	
COc1ccc(F)c(CN(C)C[C@H]2CCCCO2)c1	216528132	NRNSFENJVMJVIA-CQSZACIVSA-N	267.344	2.835	0	50	CFAA	
Fc1ccc([C@@H]2CN(C[C@H]3CCCCO3)CCO2)cc1F	245400995	DBYIDOOSEOUEFM-CJNGLKHVSA-N	297.345	2.907	0	50	CFAA	
C[C@H](Cn1cccn1)NC(=O)c1scc2c1CCCC2	220364591	JWODYYOCMAOWEG-LLVKDONJSA-N	289.404	2.642	0	50	CFAA	
CC(C)(C)OC(=O)NCc1nc2cnccc2s1	220474798	ZGSXCXWZYLTQHE-UHFFFAOYSA-N	265.338	2.716	0	50	CFAA	
CN(Cc1ccoc1)C(=O)c1ccc(-c2cc[nH]n2)cc1	96153922	XLGFRAVKOQRRFI-UHFFFAOYSA-N	281.315	2.942	0	50	CFAA	
COc1cccc(C)c1NC(=O)N(C)Cc1nc(C)c[nH]1	95505018	FWQCMXVPUXUZOL-UHFFFAOYSA-N	288.351	2.699	0	50	CFAA	
c1cc(CNc2ccncn2)cc(CN2CCCC2)c1	91845545	PLFQWHJCLXDFDF-UHFFFAOYSA-N	268.364	2.685	0	50	CFAA	
Cc1cccn2c(CNC(=O)c3cccn3C3CC3)cnc12	534660499	BJMJGJBUKDNWKO-UHFFFAOYSA-N	294.358	2.709	0	50	CFAA	
NC(=O)c1cc(Cl)c(Cl)cc1OC(F)F	263622892	BTBWFMLTARZSDZ-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
Cc1ccccc1-n1cc(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)cn1	828873657	KZABLQYUSCGACM-FVQHAEBGSA-N	297.402	2.668	0	50	CFAA	
COc1cc(C(=O)O)cc(-c2ccc3c(c2)OCO3)c1	65350685	ZGGWGVSVGAEBCZ-UHFFFAOYSA-N	272.256	2.789	0	50	CFAA	in-vitro
COc1cc(NC2CCN(Cc3ccccc3)CC2)ncn1	65406861	BSLAAALAGFEAPQ-UHFFFAOYSA-N	298.390	2.562	0	50	CFAA	
CC(C)=CCC/C(C)=C/CN1CCCC(CO)(CO)C1	670463850	DXZOCEBEVTWLGE-LZYBPNLTSA-N	281.440	2.746	0	50	CFAA	
O=C([C@H]1CCc2[nH]ncc2C1)N1CCC[C@H]1c1ccccc1	270127186	LRANKLCHLJOGQB-YOEHRIQHSA-N	295.386	2.878	0	50	CFAA	
Cc1cc(=O)oc(C)c1C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	685939798	OMMKZGKKDUPSHM-VZZFWQQMSA-N	289.375	2.811	0	50	CFAA	
CC(C)[C@H](O)c1nc(-c2nccc3ccccc23)no1	952883203	SBUAWSRWFQCBKS-ZDUSSCGKSA-N	269.304	2.974	0	50	CFAA	
COc1ccccc1C1(C(=O)N[C@H](C)c2ncco2)CC1	1875270446	VIXJKPRLKYEVNK-LLVKDONJSA-N	286.331	2.592	0	50	CFAA	
Oc1nc2cccc(-c3ccc(OC4CC4)nc3)c2[nH]1	1875326385	IOQOOIYWUOHUFD-UHFFFAOYSA-N	267.288	2.872	0	50	CFAA	
N[C@H](C(=O)Nc1cccc(-n2cccn2)c1)C1CCCCC1	952986742	KBJHWVOMOLEECN-INIZCTEOSA-N	298.390	2.718	0	50	CFAA	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H](CC(C)C)n1cccc1	888105568	RRRNFVSHIXBQJM-KFWWJZLASA-N	280.412	2.599	0	50	CFAA	
Cc1ncsc1CN[C@@H]1CC[C@@H](c2nccn2C)C1	888099152	WOOOKXWIHIFNHG-VXGBXAGGSA-N	276.409	2.611	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]1c1ccc(Br)cc1F	37381116	UUEUTHYNOREMBL-JGVFFNPUSA-N	259.074	2.776	0	50	CFAA	in-vitro
C=CC(=O)N[C@](C)(c1ccc(F)cc1)C(F)(F)F	1775998058	ZELNXYVKKNTGHS-LLVKDONJSA-N	261.218	2.905	0	50	CFAA	
CC(C)OC[C@@](C)(C(=O)O)n1cc(-c2ccccc2)cn1	1776003904	JQMQNLAZOXPFMK-INIZCTEOSA-N	288.347	2.775	0	50	CFAA	
C[C@H]1CO[C@H](C)CN1c1cnc2cc(F)c(F)cc2n1	225424674	HKQPDLNTDNTDTB-DTWKUNHWSA-N	279.290	2.522	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)c3cocn3)cc2)c1C	643322812	ARFUMVSXOPIJAM-UHFFFAOYSA-N	282.303	2.729	0	50	CFAA	
C=Cn1cc(CN[C@@H]2CCN([C@H](C)c3ccccc3)C2)cn1	572089132	PJCPMSRTGSXIDC-CRAIPNDOSA-N	296.418	2.909	0	50	CFAA	
CCCCN(C)c1ccc(C(=O)N(C)[C@H](C)CCO)cc1	585090568	NYWIJIBOQOAPGU-CQSZACIVSA-N	292.423	2.766	0	50	CFAA	
C[C@H](Sc1nnc(N2CCCC2)s1)c1ncccn1	585132843	ABRYIYXJPLCLDT-VIFPVBQESA-N	293.421	2.782	0	50	CFAA	
CC(C)(O)c1cncc(-c2cccc(CC(=O)O)c2)c1	1875243016	LMFCIMYTVCFJQM-UHFFFAOYSA-N	271.316	2.603	0	50	CFAA	
Cc1nc2cc(-c3ncc(C(=O)O)n3C)ccc2s1	1875243631	PTRAJMYINSIVRC-UHFFFAOYSA-N	273.317	2.703	0	50	CFAA	
C[C@@H]1CN(CC(C)(C)F)CC[C@@H]1NC(=O)OC(C)(C)C	1615587286	CXIDKVIIDSJXRS-NEPJUHHUSA-N	288.407	2.970	0	50	CFAA	
Cc1noc(C)c1CN1c2ccccc2C[C@@]1(C)CO	1615552313	VAYGFVMKZNNXME-INIZCTEOSA-N	272.348	2.605	0	50	CFAA	
CN(Cc1nccn1C(F)F)C(=O)c1sccc1F	338770960	QIPUJQRUJZOSKB-UHFFFAOYSA-N	289.282	2.751	0	50	CFAA	
C[C@@H](NC(=O)c1cccs1)c1ccc2c(c1)OCO2	1056355	TZAJUDDTMUSDAF-SECBINFHSA-N	275.329	2.968	0	50	CFAA	
COc1nc(N[C@@H](C)c2ccc(O)cc2)ncc1F	1772706826	XZSLWXRWEAPLST-QMMMGPOBSA-N	263.272	2.503	0	50	CFAA	
CC(=O)O[C@@H](COc1ccccc1)CN1CCCCCC1	5427572	QDFQNFGNMOYFTF-QGZVFWFLSA-N	291.391	2.873	0	50	CFAA	
C[C@H](O)CNCc1ccccc1OCc1ccccc1	5911940	HNHDZVLNVJHJON-AWEZNQCLSA-N	271.360	2.736	0	50	CFAA	
C[C@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)C[C@@H](C)O1	16346254	CBABHIQGCUZFPR-LBJZDRIZSA-N	292.423	2.774	0	50	CFAA	
O=c1cccc(CC(O)(c2ccccc2)c2ccccc2)[nH]1	17378277	ZUPCZBCNMYZKQQ-UHFFFAOYSA-N	291.350	2.854	0	50	CFAA	
Cc1ccc(N2C(=O)C[C@@H](NC3CCCCC3)C2=O)cc1	18007612	AOJWIARIDZFUIS-OAHLLOKOSA-N	286.375	2.549	0	50	CFAA	
COc1ccccc1CCN/C=C1\C(=O)Nc2ccccc21	18037418	VBCIHNYTHPNRGE-QINSGFPZSA-N	294.354	2.821	0	50	CFAA	
Cl/C(=C\n1nnc2ccccc21)n1nnc2ccccc21	5519963	AQADIRSXMFRJOP-NTEUORMPSA-N	296.721	2.828	0	50	CFAA	
O=C(O)c1ccccc1C(=O)N1CCCc2ccccc21	43127	QUPCXXJKLLWREX-UHFFFAOYSA-N	281.311	2.978	0	50	CFAA	
O=C(c1cc2ccccc2c(=O)[nH]1)N(CC1CC1)CC1CC1	115479022	CQFXVRHCNAYMDY-UHFFFAOYSA-N	296.370	2.790	0	50	CFAA	
Cc1nn(C)c(C)c1[C@@H](C)C(=O)Nc1ccnn1C(C)C	330696284	ZXGIIQHGCOXKNW-SNVBAGLBSA-N	289.383	2.557	0	50	CFAA	
Cc1cc(C(=O)N2CC[C@H](N)C2)c(C)n1C1CCCCC1	237708440	WRTHVVLGAJFOAE-AWEZNQCLSA-N	289.423	2.783	0	50	CFAA	
O=C(O)C[C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1	16697723	ZEDCKNAPOUCJFY-ZCFIWIBFSA-N	263.076	2.636	0	50	CFAA	in-vitro
O=C(C[C@@H]1C=CCC1)N[C@H](C(=O)O)c1ccc(Cl)cc1	263139880	JFGQQCDWDGSXCF-YGRLFVJLSA-N	293.750	2.938	0	50	CFAA	
CC(C)c1occc1C(=O)NCc1ccc(C(=O)O)o1	263554274	YBGCVDOUPJLNKJ-UHFFFAOYSA-N	277.276	2.624	0	50	CFAA	
Cc1cc(Cc2nc(C[C@H]3COc4ccccc43)no2)no1	904157977	ASXPOPRPHOXHOA-NSHDSACASA-N	297.314	2.676	0	50	CFAA	
CC1CCN(CCCNC(=O)c2ccc(F)cc2)CC1	10540227	PYSSMCHFNWJEIN-UHFFFAOYSA-N	278.371	2.678	0	50	CFAA	
CC[C@H](C)CC(=O)N1CCc2ccccc2[C@H]1C(=O)O	167106501	DFJQOPLLFWRNDP-NHYWBVRUSA-N	275.348	2.633	0	50	CFAA	
Cn1nccc1-c1cc(Cl)c(C(=O)O)cc1F	534657485	UPFAQPJGGZXGKO-UHFFFAOYSA-N	254.648	2.578	0	50	CFAA	
COc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1	4135203	OYIUXYQRQGNVMN-UHFFFAOYSA-N	298.751	2.544	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1cc2c(C)cccc2[nH]1	2325798309	JFMKGOUNPNEULA-CQSZACIVSA-N	260.337	2.771	0	50	CFAA	
Cc1cc(C)nc(SCc2ccc3nonc3c2)n1	304981	NGVSUMBHUQWLLV-UHFFFAOYSA-N	272.333	2.922	0	50	CFAA	
Cc1nc(NC(=O)c2ccco2)ccc1Br	561765	XNKDQQDKRRNOST-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
S=C(NCCc1ccncc1)Nc1ccccc1	620177	CZZZDAZFMUNTJA-UHFFFAOYSA-N	257.362	2.611	0	50	CFAA	
Cc1nc(C)c(C(=O)NC[C@H]2CC[C@@H](N(C)C)CC2)s1	2356145964	YYZGDSGRJXPMGP-BETUJISGSA-N	295.452	2.610	0	50	CFAA	
O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccco1	2876565	CLQRKUJQCAYIFN-UHFFFAOYSA-N	285.752	2.553	0	50	CFAA	
COc1ccnc(C(=O)NCc2cccc3ncsc23)c1	2356158875	CNAGSJNHLVSHNZ-UHFFFAOYSA-N	299.355	2.630	0	50	CFAA	
CN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccccc1	4840221	ISKLASWBHNTKQZ-OAHLLOKOSA-N	291.306	2.968	0	50	CFAA	
Cc1cc(C)cc(NC(=O)N[C@H](C)[C@H]2CCCO2)c1	6700070	ITIKCTHGVYUHHY-TZMCWYRMSA-N	262.353	2.992	0	50	CFAA	
c1ccc2[nH]c(C3CCN(CC[C@H]4CCNC4)CC3)nc2c1	420298816	HWNCTIAQJKMRNU-CQSZACIVSA-N	298.434	2.742	0	50	CFAA	
Cc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)c2c(C)noc2n1	101687569	WMCWMNJRQMPTPZ-AVGNSLFASA-N	297.358	2.782	0	50	CFAA	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1	100006730	LVBNTQRVWHUJOP-TXEJJXNPSA-N	261.708	2.796	0	50	CFAA	
Cc1noc(CCCC(=O)Nc2cccc(Cl)c2)n1	20775671	YCRFQGMAKBGEAQ-UHFFFAOYSA-N	279.727	2.993	0	50	CFAA	
Cn1cncc1-c1noc([C@@]2(C)C[C@@H]2c2ccccc2)n1	351223737	NBYJDQGHSYTVLT-WBMJQRKESA-N	280.331	2.915	0	50	CFAA	
CO[C@H](C)C(=O)N(Cc1cscn1)c1ccccc1	253418099	NJVHCJDNBZURGL-LLVKDONJSA-N	276.361	2.711	0	50	CFAA	
CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1N(C)C	2014722	WDEFBBTXULIOBB-WBVHZDCISA-N	273.376	2.768	0	50	CFAA	biogenic,world
CCCOC[C@@H]1CCN(c2cc(CC)nc3ccnn23)C1	72447138	LNVJFDQUEMIZLF-CYBMUJFWSA-N	288.395	2.545	0	50	CFAA	
CNCC(=O)Nc1ccc(Oc2ccc(C)c(C)c2)nc1	237297831	YRTPPJAVFHLVER-UHFFFAOYSA-N	285.347	2.649	0	50	CFAA	
COC(=O)c1c(-c2ccccc2)noc1Br	260442580	RMDSGXNIRLOSNZ-UHFFFAOYSA-N	282.093	2.891	0	50	CFAA	
CCCc1ccc(-c2nccn2CCn2cc(C)nn2)o1	77554096	LURQGUSBJFRZHH-UHFFFAOYSA-N	285.351	2.696	0	50	CFAA	
Cc1nc(C)c(C(=O)N2CCC[C@@H](C[C@H]3CCOC3)C2)o1	369419215	QNBJYEFLEVTHJT-UONOGXRCSA-N	292.379	2.570	0	50	CFAA	
O[C@H](COc1ccccc1-c1cccnc1)CN1CCCC1	32580896	XFNUKSJMJHWDKL-INIZCTEOSA-N	298.386	2.584	0	50	CFAA	
CN(CC(C)(C)CO)c1nccc(C2CCCC2)n1	71760967	GSYGQTXEPASRCS-UHFFFAOYSA-N	263.385	2.589	0	50	CFAA	
CCOC1CN(C(=O)c2c[nH]cc2-c2ccccc2)C1	341220790	UDUCMKVTCZNVQB-UHFFFAOYSA-N	270.332	2.543	0	50	CFAA	
Cc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1O)CCCC2	136549145	RKWYCOYQTKSGRS-UHFFFAOYSA-N	275.303	2.633	0	50	CFAA	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)c(C)c1C	41096812	FMGBYWFIJJZIED-UHFFFAOYSA-N	297.420	2.733	0	50	CFAA	
COCCc1nc(-c2[nH]cnc2C)n(C2CCCCC2)n1	96140185	WBBZJTABVQKPHV-UHFFFAOYSA-N	289.383	2.671	0	50	CFAA	
CC1=C(C)[C@H](O)N(CCc2c(C)[nH]c3c(C)cccc23)C1=O	334163459	SYMLDPVDVUEQRV-KRWDZBQOSA-N	298.386	2.824	0	50	CFAA	
Cc1ccc2nc(CN[C@H]3CC[C@@H](N)CC3)cc(O)c2c1	244619932	FISRMAPOAZLLSC-BETUJISGSA-N	285.391	2.608	0	50	CFAA	
CCc1cc(C)c(C(=O)N2CC(=O)N(C)c3ccccc32)o1	164304088	GHRQGPGSEAWSIJ-UHFFFAOYSA-N	298.342	2.774	0	50	CFAA	
CC(C)(O)C(=O)N1CCC[C@H](c2ccc(F)cc2)CC1	253432512	KVGUSUCHAWNDOO-LBPRGKRZSA-N	279.355	2.693	0	50	CFAA	
CCCOc1cncc(NC(=O)[C@H](N)c2ccccc2)c1	638583949	OUJGPNWGUSPGQB-OAHLLOKOSA-N	285.347	2.509	0	50	CFAA	
O=C(NC1CC2(C1)CC(F)(F)C2)c1n[nH]c2c1CCCC2	1875268784	RTIAKZXTKDFIGM-UHFFFAOYSA-N	295.333	2.596	0	50	CFAA	
CC[C@H](NCc1ncnn1CC)c1nc(C)c(C)s1	952867252	KQFCRXBJFXAJPN-NSHDSACASA-N	279.413	2.612	0	50	CFAA	
Cc1cccc(N2CCC(NCc3[nH]cnc3C)CC2)c1	952984597	XEQLFLKYCNEAID-UHFFFAOYSA-N	284.407	2.785	0	50	CFAA	
CCOc1ccc(-c2ccc(C(=O)NC)c(C)c2)nc1	887268924	YOMZQEWTLSVTSK-UHFFFAOYSA-N	270.332	2.815	0	50	CFAA	
c1nc(C2CCCCC2)cc(N2CC[C@H](n3cncn3)C2)n1	1775990797	ZNTMWFDNQLKDRM-AWEZNQCLSA-N	298.394	2.567	0	50	CFAA	
CN(C)[C@H]1CCC[C@@H]1NC(=O)c1sccc1Cl	1565527976	WOIRNQXFQASWOR-UWVGGRQHSA-N	272.801	2.614	0	50	CFAA	
COc1ccc2c(c1)[C@H](C(=O)NCc1ccncc1C)CC2	278215689	WQBSHPJIRMZMNI-MRXNPFEDSA-N	296.370	2.745	0	50	CFAA	
O=C1CCC(CC(=O)N2CCC[C@H]3CCC[C@@H]32)CC1	170608832	CWDQKCIEJSLKJX-HIFRSBDPSA-N	263.381	2.927	0	50	CFAA	
O=C(Cc1ccc2c(c1)COC2)N1CCc2cc(F)ccc21	549069317	RVNQBVNPHRUYNY-UHFFFAOYSA-N	297.329	2.988	0	50	CFAA	
Cc1c[nH]cc1C(=O)N1CCn2c(Cl)ccc2[C@H]1C	585088148	MQNOUNMLLMCPDU-SNVBAGLBSA-N	277.755	2.995	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2cccc(N3CCCC3)c2)[nH]1	585114109	SVOZCVGKDMGFAS-UHFFFAOYSA-N	284.363	2.879	0	50	CFAA	
C[C@@H]1C[C@H](N)CCN1C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1	408519217	UCKNIQKRPZYAFE-QZKOUSHUSA-N	292.810	2.782	0	50	CFAA	
O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2CC[C@H]1O2	191378515	QKMFTSDRZNPLGM-GRYCIOLGSA-N	266.728	2.781	0	50	CFAA	
O=C(NC1CCOCC1)N1CCc2cc(Cl)ccc2C1	191379706	DCQQBYCLTAWNLY-UHFFFAOYSA-N	294.782	2.587	0	50	CFAA	
C=CC(=O)N(C)Cc1cscc1Br	709951642	BGJATEHUSBAIDK-UHFFFAOYSA-N	260.156	2.655	0	50	CFAA	
CCc1ccc(Cn2cc3c(n2)[C@@H](N)CCC3)cc1	579946997	LBAJNLVJBWUEQV-HNNXBMFYSA-N	255.365	2.830	0	50	CFAA	
CCCn1nc(C)c(NC(=O)CCc2cccnc2)c1C	1506431408	NXTRQJDWZLZHIV-UHFFFAOYSA-N	286.379	2.876	0	50	CFAA	
CC[C@@H]1C[C@H](n2ccnc2-c2cnsc2)CCN1	1875246009	WZDSBRFCAUJLLX-VXGBXAGGSA-N	262.382	2.710	0	50	CFAA	
COc1cc2nc(/C=C/c3ccco3)oc(=O)c2cc1OC	4041582	KCBPQAFVRRQFCT-AATRIKPKSA-N	299.282	2.969	0	50	CFAA	biogenic
NN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1c1ccccc1	5059093	VNBHMPLNFQZLHE-UVTDQMKNSA-N	297.745	2.844	0	50	CFAA	
CCN1CCN(c2cc(-c3ccccc3)nc(C)n2)CC1	12016459	ULRGWAXIVWOFBI-UHFFFAOYSA-N	282.391	2.594	0	50	CFAA	
COC(=O)c1sc(NC(=O)CC(C)(C)C)nc1C	13746668	ICPYHCIOUXVFJY-UHFFFAOYSA-N	270.354	2.613	0	50	CFAA	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccon1	16604573	QPHHADIQYVWMFT-LBPRGKRZSA-N	260.293	2.779	0	50	CFAA	
Cc1cc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)c1	18254708	SIPWQEPKQVWJSU-UHFFFAOYSA-N	295.386	2.661	0	50	CFAA	
O=C(Cc1ccccc1Br)N1CCCC1	169825282	MWNYYXGKAXPHPB-UHFFFAOYSA-N	268.154	2.614	0	50	CFAA	
CCc1ccc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)o1	221722702	WEXZZFLVIRPIKA-DRZSPHRISA-N	291.347	2.700	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CCC[C@@H](N)C1	158503317	NHUMIOUMJAXROQ-GFCCVEGCSA-N	293.436	2.672	0	50	CFAA	
Cc1noc([C@H](C)N(C)Cc2cc(C(=O)O)sc2C)n1	584124095	TWWFNESLYYUXNI-ZETCQYMHSA-N	295.364	2.639	0	50	CFAA	
O=S(=O)(CCCCCCO)c1ccc(Cl)cc1	267308373	BCZMKTIQVXGJMT-UHFFFAOYSA-N	276.785	2.666	0	50	CFAA	
Cc1cc(=NC(=O)N[C@@H](c2ccncc2)C2CC2)c(C)c[nH]1	930626613	NPMRIPIZIWXDJY-MRXNPFEDSA-N	296.374	2.788	0	50	CFAA	
O=C(OCC(F)(F)F)N1CCC(c2ccncc2)CC1	190455505	GNRGTGZYKFXBCF-UHFFFAOYSA-N	288.269	2.960	0	50	CFAA	
Cc1cc(CN2CCc3c(F)ccc(F)c3C2)n[nH]1	1341570450	WXJPCWNOSTUPHS-UHFFFAOYSA-N	263.291	2.555	0	50	CFAA	
CSC(C)(C)[C@H](N)C(=O)NCCCCc1ccccc1	2100555632	ZPIQZIQTXDRMGQ-CQSZACIVSA-N	294.464	2.594	0	50	CFAA	
c1ccc(C2(c3nnnn3Cc3cccs3)CC2)cc1	2325822152	GMOLISILCXJAOC-UHFFFAOYSA-N	282.372	2.863	0	50	CFAA	
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1	1136	ISZNZKHCRKXXAU-UHFFFAOYSA-N	288.182	2.862	0	50	CFAA	world
O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12	275893	ITHWFZPGLQKBTL-UHFFFAOYSA-N	297.192	2.706	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)N2CCc3ccccc32)cc1	279180	DHUCMXPMJJPLIN-UHFFFAOYSA-N	281.311	2.815	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1F)c1ccccc1	440025	FJMNYNZDRMVVGH-UHFFFAOYSA-N	274.320	2.953	0	50	CFAA	
Cc1ccccc1NC(=O)OC[C@@H]1CCCN(C)C1	4566643	MKOBWIXMVSJNJZ-CYBMUJFWSA-N	262.353	2.885	0	50	CFAA	
CCOc1ccc(CNCCOC)cc1Br	10475323	YKUSIWNVNPDZIY-UHFFFAOYSA-N	288.185	2.584	0	50	CFAA	
c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1	20653201	ZWLYTGBEZLXBKP-UHFFFAOYSA-N	297.398	2.988	0	50	CFAA	
CCc1cccc(OCCCN(C)C(=O)c2cnc[nH]2)c1	55119636	BPVAHDREKICXBE-UHFFFAOYSA-N	287.363	2.513	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN[C@@H](c2ccccc2F)C1	66054543	UKJBVZKYQVUUHE-CYBMUJFWSA-N	280.343	2.707	0	50	CFAA	
Cc1ncoc1C(=O)N1CCO[C@H](CCCC(C)C)C1	65464058	YTLHUIIJFFAZJM-CYBMUJFWSA-N	280.368	2.650	0	50	CFAA	
Cc1ccccc1NS(=O)(=O)c1csc(C(=O)O)c1	16623658	NQIJBRZWOWPHMU-UHFFFAOYSA-N	297.357	2.556	0	50	CFAA	
CC1(C)CCC(CN2CCO[C@H]3CCOC[C@H]32)CC1	368335033	XSTJSERYJFFLKZ-CABCVRRESA-N	267.413	2.693	0	50	CFAA	
c1ccc2c(c1)CN(c1cc(N[C@@H]3CCCOC3)ncn1)C2	328638583	PFALGFOUDMOYMW-OAHLLOKOSA-N	296.374	2.588	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3CO[C@H]21	213950	OFZDHHLXGXBNAA-QGZVFWFLSA-N	297.310	2.893	0	50	CFAA	
CCOC(=O)CCc1ccccc1Br	39079879	ZKICRDRBPPOQLM-UHFFFAOYSA-N	257.127	2.945	0	50	CFAA	
CC[C@@H](C)n1ncc2c(C(=O)N3CCCC3)cc(C)nc21	123791296	YMPGAHGOFVFFCB-GFCCVEGCSA-N	286.379	2.947	0	50	CFAA	
Cc1nn(CC(=O)Nc2cnn(C(C)C)c2)c(C)c1Cl	4770329	WSGUDXZGBOGAQH-UHFFFAOYSA-N	295.774	2.569	0	50	CFAA	
Cc1cc(-c2coc3ccccc3c2=O)nc(N(C)C)n1	32533068	DMCFQXXXYJDELF-UHFFFAOYSA-N	281.315	2.624	0	50	CFAA	
O=C(O)c1cc(Br)c(Br)o1	5239522	BHUVICYZDBUMIU-UHFFFAOYSA-N	269.876	2.503	0	50	CFAA	biogenic,in-vitro
CC1(C)C[C@@H](NC(=O)c2cccc3ncccc23)CCO1	155715003	YTKLNLSLJULKOB-LBPRGKRZSA-N	284.359	2.922	0	50	CFAA	
CCC[C@@H](CC)Nc1ccc(-n2ncn(C)c2=O)cc1	125817272	XGFLWBXYNXQNKH-GFCCVEGCSA-N	274.368	2.562	0	50	CFAA	
Cc1csc([C@H](C)CNC(=O)CCc2ccncc2)n1	184700755	FTVSWPGXQRKBDS-LLVKDONJSA-N	289.404	2.699	0	50	CFAA	
CN(Cc1ncc[nH]1)C(=O)c1ccc(N2CCCCC2)cc1	331859758	JYGOHXDPMJFDRE-UHFFFAOYSA-N	298.390	2.672	0	50	CFAA	
CNCC1CCN(Cc2cc(F)ccc2C)CC1	157078161	VVUOTUPYYFARJB-UHFFFAOYSA-N	250.361	2.566	0	50	CFAA	
CC(C)n1ccnc1CN(C)C[C@@H](C)CN1CCCC1	219772267	YSKMSRYTDYWEAS-OAHLLOKOSA-N	278.444	2.628	0	50	CFAA	
CC(C)(C)[C@H](N)C(=O)N1CC[C@@H](Cc2ccc(F)cc2)C1	158811925	JJTJGWQLHFAFAW-DZGCQCFKSA-N	292.398	2.590	0	50	CFAA	
CC1(C(=O)N[C@H]2CCn3ccnc3C2)CCCCCC1	336100819	JTEHVVGUDNMXOG-ZDUSSCGKSA-N	275.396	2.675	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](N[C@@H]2CCCOC2)CC1	133830279	OESHBXMNIXVRJJ-ZIAGYGMSSA-N	298.427	2.545	0	50	CFAA	
Cc1ccc(CCC(=O)N[C@H](C)Cc2cnccn2)cc1C	219668713	JGHNJULVNRLCHJ-OAHLLOKOSA-N	297.402	2.773	0	50	CFAA	
COc1ccc(C(=O)NCc2cc(-c3ccccc3)n[nH]2)o1	223762423	BNVSBVCUWAXDJR-UHFFFAOYSA-N	297.314	2.608	0	50	CFAA	
Cc1cccnc1C[C@@H](C)NC(=O)CCC(F)(F)F	220500278	JHMCRTPGLYAGQN-SNVBAGLBSA-N	274.286	2.780	0	50	CFAA	
CN(CC[C@H](O)c1ccccc1)Cc1noc(C2CC2)n1	252509866	YXEDCHJOQPZJJU-AWEZNQCLSA-N	287.363	2.503	0	50	CFAA	
Cc1cccc(CN(CCc2cn[nH]c2)C[C@H]2CCCO2)c1	252506640	WBWFMNZGFRWNSZ-GOSISDBHSA-N	299.418	2.942	0	50	CFAA	
CO[C@@H](C(=O)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	265639660	SVDSVPIFNYMHGK-CYUUQNCZSA-N	259.349	2.679	0	50	CFAA	
CC(C)n1nccc1NC(=O)N[C@@H](C)Cc1cccnc1	299767398	KMLJFLHOAWVAMJ-LBPRGKRZSA-N	287.367	2.612	0	50	CFAA	
N[C@H](C(=O)NCCCc1ccccc1F)C1CCCCC1	828119201	OSLSGXNFFVZCOQ-INIZCTEOSA-N	292.398	2.782	0	50	CFAA	
Cn1cc(Cl)cc1C(=O)NCCCC[C@@H]1CCCO1	670473499	TVUMGXUXYHVPAS-GFCCVEGCSA-N	284.787	2.758	0	50	CFAA	
c1cc(OC[C@H]2C[N@]2C2CCC2)cc(Oc2ccncn2)c1	1875382360	YVFROHNOBLRZLX-JLTOFOAXSA-N	297.358	2.884	0	50	CFAA	
Cc1ccc(-c2nc(N(C)C)no2)c2ncccc12	1875347528	OVYFXCHJRXMRNG-UHFFFAOYSA-N	254.293	2.659	0	50	CFAA	
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1	1875331915	ZNGNXXLXHHJCCJ-UHFFFAOYSA-N	261.712	2.620	0	50	CFAA	
COCCC[C@H]1CCCCN1Cc1cnc(C)nc1	952873137	GXMGTHAXYNLAMK-OAHLLOKOSA-N	263.385	2.566	0	50	CFAA	
CNc1cc(CNc2nc(C)cc(C(F)(F)F)n2)ccn1	895254610	BMSZFBWENKUCEG-UHFFFAOYSA-N	297.284	2.853	0	50	CFAA	
COCC(C)(C)c1noc(-c2cnc(C)nc2C(C)C)n1	896597281	OLGMRCYCINXKOF-UHFFFAOYSA-N	290.367	2.882	0	50	CFAA	
Cc1ccn(Cc2nc(C3(C(F)(F)F)CCC3)no2)n1	1776006598	XMZDFXUXFFUKKT-UHFFFAOYSA-N	286.257	2.607	0	50	CFAA	
C=CC(=O)N[C@@H]1CC[C@H](c2ccccc2)C[C@@H]1OC	1776000347	VPVZSUSNFKHZNY-ZNMIVQPWSA-N	259.349	2.640	0	50	CFAA	
O=C1CCCN1CCCSCCc1ccccc1	1776006180	RXAUSGHPNRNBQW-UHFFFAOYSA-N	263.406	2.975	0	50	CFAA	
CCCNC(=O)c1ccc(NCc2ccc(O)nc2)cc1	631155051	AKNGGESHXREVHZ-UHFFFAOYSA-N	285.347	2.539	0	50	CFAA	
CCn1ncc2ccc(NC(=O)c3cc(O)cc(O)c3)cc21	170600868	IZBMHZQBBBEXBV-UHFFFAOYSA-N	297.314	2.720	0	50	CFAA	
Fc1cccc(Br)c1Cn1cccn1	85476858	NJVPGHLZSCMTBV-UHFFFAOYSA-N	255.090	2.833	0	50	CFAA	in-vitro
C[C@H](N[C@@H]1CCCC[C@H]1O)c1ccc2c(c1)OCCCO2	186786233	SEMYIZSFIITFEV-NWANDNLSSA-N	291.391	2.802	0	50	CFAA	
CC1CCN(C(=O)COc2ccnc(Cl)c2F)CC1	585123103	VJTNHSJXRIYXRR-UHFFFAOYSA-N	286.734	2.511	0	50	CFAA	
C[S@@](=O)c1ccc(NC(=O)c2ccoc2C2CC2)nc1	585124464	DVKLIOJTQDIOJY-HXUWFJFHSA-N	290.344	2.542	0	50	CFAA	
CCn1cc([C@@H]2CN(c3nc4ccccc4o3)CCO2)cn1	189610372	JTXRRTLPUVQBKM-HNNXBMFYSA-N	298.346	2.622	0	50	CFAA	
C[C@@H]1C[C@@H](C)[C@H](C(=O)Nc2nnc(C(C)(C)C)s2)O1	407963571	IDWIUQXUAVRXRR-IWSPIJDZSA-N	283.397	2.588	0	50	CFAA	
Cn1ncc(C2CC2)c1CNc1ncnc2ccccc12	656473254	KVRUPHRWXAZJGU-UHFFFAOYSA-N	279.347	2.853	0	50	CFAA	
CN1CCC(CN[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)CC1	250554907	AXKZGZLKNZHFGQ-BPKGMFCQSA-N	262.441	2.743	0	50	CFAA	
CCN1CCC[C@@H]1CN1CCC(N2CCCCCC2)CC1	1506418670	UVFRNNRKLPSMMK-GOSISDBHSA-N	293.499	2.811	0	50	CFAA	
CCCC[C@@H]1CN(Cc2ncnn2CC)C[C@H](C(C)C)O1	1875239794	UQUWSMVUVWCPRJ-HUUCEWRRSA-N	294.443	2.714	0	50	CFAA	
CCn1nc2ccc(Br)cc2c1C(=O)O	221001421	PLZQIDSULZMSLM-UHFFFAOYSA-N	269.098	2.517	0	50	CFAA	
Cc1cc(OCc2nnn(C)n2)c(C(C)C)cc1Cl	330853000	OCMHIBRYHOOVNN-UHFFFAOYSA-N	280.759	2.874	0	50	CFAA	
N=C(N)NCc1ccccc1OCC1CCCCC1	1875281348	KKQGTRCVFYSLSV-UHFFFAOYSA-N	261.369	2.629	0	50	CFAA	
COCC1(Cc2nc(-c3ccc(C)c(C)n3)no2)CC1	351382607	PNQLRJAJHOSIEE-UHFFFAOYSA-N	273.336	2.718	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1cnn(Cc3ccccc3)c1)C2	1772814707	OUGDCGYLFRBISO-SJLPKXTDSA-N	295.386	2.804	0	50	CFAA	
CCOC(=O)c1cccc(Cn2nnc3ccccc32)c1	11990481	UCUOKUHJXWKHEJ-UHFFFAOYSA-N	281.315	2.656	0	50	CFAA	
COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1O	13915023	ARYKOLLRNTUQIP-WQLSENKSSA-N	267.284	2.894	0	50	CFAA	
COc1cccc(-n2nc(C(C)=O)c(C(C)=O)c2C)c1	15107405	OUKOFGPKQFATMK-UHFFFAOYSA-N	272.304	2.595	0	50	CFAA	
CC(C)Cc1ccc(CN[C@@H]2CCc3c[nH]nc3C2)cn1	1647471521	DFHYIYCNNAXDEH-MRXNPFEDSA-N	284.407	2.650	0	50	CFAA	
COc1ccc(Nc2cc(C)nc3ncnn23)cc1Cl	18011152	HYMQZEMAJHCLJA-UHFFFAOYSA-N	289.726	2.838	0	50	CFAA	
CCCc1nc(C)cc(-c2ccc3c(c2)CN(C)C3=O)n1	1875248677	FYGRJKGGRDXWBU-UHFFFAOYSA-N	281.359	2.990	0	50	CFAA	
O=C(O)C[C@H](C(=O)O)c1ccc(Cl)c(Cl)c1	16697725	ZEDCKNAPOUCJFY-LURJTMIESA-N	263.076	2.636	0	50	CFAA	in-vitro
c1ccc(-c2nccc(NC[C@H]3CCCO3)n2)cc1	264081810	HWRKLJNQXFONPK-CYBMUJFWSA-N	255.321	2.735	0	50	CFAA	
Cc1cccc(OCCNC(=O)c2cccs2)c1	4842082	WEYZBTOFZFATTC-UHFFFAOYSA-N	261.346	2.865	0	50	CFAA	
Cc1cn(-c2ccccc2)nc1NC(=O)[C@@](C)(O)C1CCC1	813443700	HROSZODFZYVRSG-KRWDZBQOSA-N	299.374	2.670	0	50	CFAA	
COc1ccc(C[C@@H](C)NCc2cccnc2)cc1	23282705	BHPPLESBMVMJEX-CYBMUJFWSA-N	256.349	2.811	0	50	CFAA	
Cc1nnsc1CN1C[C@H]2C3CCC(CC3)[C@H]2C1	72162054	PAFQPJAYPDZFCQ-BPNZPQAUSA-N	263.410	2.715	0	50	CFAA	
CC[C@@H](NC(=O)C1CC2(CCOCC2)C1)c1nccs1	2325757812	SNRZUJHXCUTNFU-GFCCVEGCSA-N	294.420	2.917	0	50	CFAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)N1CC[C@H](CN(C)C)C1	123024564	URHZNWKJRWJCCW-MGPQQGTHSA-N	292.448	2.570	0	50	CFAA	
O=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1	158576	NWVOBVXBWUGTTO-UHFFFAOYSA-N	285.324	2.691	0	50	CFAA	
CCOc1cc(C=O)c(Br)cc1OC	335429	YUXVFHKEALFFSX-UHFFFAOYSA-N	259.099	2.669	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2ccccc2CO)c1C	461068	HHILDELKVFQKHJ-UHFFFAOYSA-N	285.343	2.813	0	50	CFAA	
C[C@H](NC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1	486874	HLLURGGEEJWDHX-FPMFFAJLSA-N	275.348	2.755	0	50	CFAA	
Fc1c(F)c(F)c(I)c(F)c1F	1845644	OPYHNLNYCRZOGY-UHFFFAOYSA-N	293.960	2.987	0	50	CFAA	in-vitro
CN(C)CCCNC(=O)Nc1ccc(F)c(Cl)c1	2857163	QWOVTEPTCIZRCY-UHFFFAOYSA-N	273.739	2.552	0	50	CFAA	
CCOc1ccc(C=O)cc1I	2597448	ZMSKRAIPMCFCQI-UHFFFAOYSA-N	276.073	2.502	0	50	CFAA	
Cc1ccn(S(=O)(=O)c2cc(C)c(Cl)cc2C)n1	4858361	LQRJKQZMPSPZQB-UHFFFAOYSA-N	284.768	2.699	0	50	CFAA	
Cc1cc(S(=O)(=O)n2ccnc2C)c(C)cc1Cl	9061872	WKNBZIHHYDEKTN-UHFFFAOYSA-N	284.768	2.699	0	50	CFAA	
CC(C)Oc1cccc(C(=O)CCCC(=O)O)c1	4267200	REFNCPQOKIKTDI-UHFFFAOYSA-N	250.294	2.911	0	50	CFAA	
COc1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1	115584868	MIQWBOPMYQPDPT-GDLCADMTSA-N	273.332	2.621	0	50	CFAA	
Oc1cccc(I)c1Cl	26896199	OXCDLZCOMWIYQR-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)c2cncc(C)c2)cc1C	330680717	FRLBJBYPLQGHKY-NSHDSACASA-N	272.352	2.540	0	50	CFAA	
CCN1CC[C@H](NC(=O)c2cc(C)c(C)cc2Cl)C1	334810571	ZYXZJSJJGDLYRQ-LBPRGKRZSA-N	280.799	2.781	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Cc1ccsc1	238854626	OPAYGRQOPZORSP-UPJWGTAASA-N	293.388	2.535	0	50	CFAA	in-vitro
COCCC[C@@H]1CCCCN1Cc1nc(C)cc(C)n1	77405998	JSDRQYLYCJDNMU-HNNXBMFYSA-N	277.412	2.875	0	50	CFAA	
O=C(NC1CC1)c1ccnc(-c2ccnc3[nH]ccc23)c1	72459127	SFHYGEVLUSOPLJ-UHFFFAOYSA-N	278.315	2.517	0	50	CFAA	
CC[C@@H](OC)C(=O)Nc1ccc(N(C)C)c(Cl)c1	49423741	CODWWSLPFUVBSA-GFCCVEGCSA-N	270.760	2.770	0	50	CFAA	
CCc1oc2ccccc2c1/C=C/C(=O)N1CC[C@@H](CN)C1	178569056	DBVAGIDWUKWYFL-GWJCSSMESA-N	298.386	2.816	0	50	CFAA	
c1c2n([nH]c1=Nc1nc(C3CCCC3)ns1)CCCC2	333848726	MWMOGJSDCJAZNH-UHFFFAOYSA-N	289.408	2.894	0	50	CFAA	
CCc1sc(C(=O)N2CC[C@H](O)C[C@@H]2C)cc1C	294140183	KWLVXHZULSHLBF-QWRGUYRKSA-N	267.394	2.604	0	50	CFAA	
CCOC(=O)c1cc(Br)c2c(c1)ncn2C	95496085	KEQMEUPRNILOCX-UHFFFAOYSA-N	283.125	2.513	0	50	CFAA	
Cc1cc(-c2cccc3c(C(N)=O)cccc23)n[nH]1	426371221	XONNJNIKWXBEFZ-UHFFFAOYSA-N	251.289	2.637	0	50	CFAA	
Cc1cccc2cc(C(=O)N3[C@H]4CC[C@@H]3[C@@H]3CNC[C@@H]34)oc12	426719932	NSYQSSNWUYUDEC-NMWPEEMBSA-N	296.370	2.564	0	50	CFAA	
CCCc1nnc(NCc2ccc(OC)c(F)c2F)o1	95384620	PCBOURDYOYWGCS-UHFFFAOYSA-N	283.278	2.921	0	50	CFAA	
O=C(NCc1ccc(F)cc1)Nc1ccc(F)cn1	181858619	VXZKLSYFOCOXTH-UHFFFAOYSA-N	263.247	2.682	0	50	CFAA	
O=C(NCc1nc2ccc(Cl)cc2[nH]1)C1CC=CC1	607116187	MCORWDVPQYUIDK-UHFFFAOYSA-N	275.739	2.799	0	50	CFAA	
O=C(NCCc1nccs1)[C@H]1CCc2ccccc21	352738152	SMIFXVHOUJVRQN-ZDUSSCGKSA-N	272.373	2.532	0	50	CFAA	
CCC[C@@H](NC(=O)c1oc(CC)nc1C)c1nccn1C	534652039	LBOAIELXSKWACN-LLVKDONJSA-N	290.367	2.550	0	50	CFAA	
C[C@@H](C(=O)N1CC=C(c2ccc(F)cc2)CC1)n1cccn1	298243429	QMKALJFAIGTKMC-ZDUSSCGKSA-N	299.349	2.899	0	50	CFAA	
CNC(=O)NCCc1cccc(OCCC(C)C)c1	584900671	XIURBQOBPYHKDD-UHFFFAOYSA-N	264.369	2.583	0	50	CFAA	
CC(C)(C)OC(=O)[C@@H](c1nc([C@@H]2CCCO2)no1)C1CC1	952847860	ORNXLRHCOOHUSA-WDEREUQCSA-N	294.351	2.756	0	50	CFAA	
Cc1c([C@@H]2C[C@H]2Nc2nnccc2C(F)(F)F)cnn1C	1875287236	ZWSUQMRENDGTHG-GZMMTYOYSA-N	297.284	2.505	0	50	CFAA	
C=CC(=O)N(Cc1cccc(F)c1F)c1ccn(CC)n1	1875388773	PQMDSBJSCMPESF-UHFFFAOYSA-N	291.301	2.900	0	50	CFAA	
C[C@H](CCc1ccncc1)NC(=O)Nc1ccccn1	1875368930	HHTFMCJRNOVGGD-GFCCVEGCSA-N	270.336	2.619	0	50	CFAA	
CCC[C@@H]1C=CCN1C(=O)/C=C/c1cc(CO)cs1	952972255	HVHCNAFFAZTZPP-KTRBRXNASA-N	277.389	2.821	0	50	CFAA	
CC[C@@H](NC(=O)c1c[nH]c(C)cc1=O)c1ccc(F)cc1	952989017	GMRMSLGSTCBNQB-CQSZACIVSA-N	288.322	2.704	0	50	CFAA	
FC1(F)C[C@]12CCN(c1nccc3cccnc13)C2	884546741	SSUYCDRXGKTEPL-ZDUSSCGKSA-N	261.275	2.865	0	50	CFAA	
O=C(N[C@@]12CCCN(CC1)C2)c1ccc(C2CCC2)cc1	1438610824	IKJQLXNCLDAYMK-SFHVURJKSA-N	284.403	2.922	0	50	CFAA	
CO[C@@](C)(C(=O)Nc1ccccn1)c1ccccc1F	170613611	DLDXSECGNYZWBZ-OAHLLOKOSA-N	274.295	2.721	0	50	CFAA	
Cc1nc2c([nH]1)C[C@H](C(=O)N(C)Cc1ccsc1)CC2	585655740	SEXYXMFPKIZXNJ-GFCCVEGCSA-N	289.404	2.543	0	50	CFAA	
COc1cc(CN[C@H]2CCc3c(cccc3OC)C2)ccn1	192438792	NVSAPUMBGQMMLG-HNNXBMFYSA-N	298.386	2.746	0	50	CFAA	
CCCNc1ccc(CNC(=O)c2cscn2)cc1	193035755	GWKSVXYGGUVSSZ-UHFFFAOYSA-N	275.377	2.895	0	50	CFAA	
Cc1ccc(CC(=O)Nc2cc(C(=O)O)cs2)o1	582479725	IHFGSRXRIARGNK-UHFFFAOYSA-N	265.290	2.529	0	50	CFAA	
O=C(O)c1cnc(C=Cc2ccc3c(c2)OCCO3)s1	1857532117	ZJFAUZJBWSVQDT-UHFFFAOYSA-N	289.312	2.783	0	50	CFAA	
CC1(C)CN(C(=O)c2oc3ccccc3c2Cl)C[C@@H]1O	1615047031	YRPNPKHBQMUQFG-NSHDSACASA-N	293.750	2.929	0	50	CFAA	
CCC(CC)(CNC(=O)c1cccc(Cl)c1)C(=O)O	137632222	XASULKKXLPEGQW-UHFFFAOYSA-N	283.755	2.961	0	50	CFAA	
Cc1nc(-c2cc(F)ccc2C)n([C@@H]2CCOC2)n1	1772808735	ABXFPHOXJFQLTL-GFCCVEGCSA-N	261.300	2.662	0	50	CFAA	
COc1cc(F)nc(NC(=O)Nc2cccc(Cl)c2)n1	15636077	KYOLVNRSYLNTSD-UHFFFAOYSA-N	296.689	2.922	0	50	CFAA	
CN(Cc1nc(-c2cccs2)no1)C(=O)c1ccco1	16649813	PIMDOTLNMQDHIE-UHFFFAOYSA-N	289.316	2.663	0	50	CFAA	
CO[C@H]1CCCN(CCN2CC[C@@H](c3ccccc3)C2)C1	19228969	FIJPMISJQKYIGK-MSOLQXFVSA-N	288.435	2.587	0	50	CFAA	
CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1	19535610	HIFJNRARPINPBV-UHFFFAOYSA-N	294.807	2.942	0	50	CFAA	
Cc1cc(C(=O)NC2(CF)CCC2)ccc1-n1cccn1	568515773	DYBDDEFYNPPECA-UHFFFAOYSA-N	287.338	2.803	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	398720	XUYRYBKSIKYJMV-KGLIPLIRSA-N	290.363	2.582	0	50	CFAA	
Cn1c(C2CC2)nc2cc(NC(=O)C3(F)CC3)ccc21	843573875	ZNBJSYJHBFJCKM-UHFFFAOYSA-N	273.311	2.891	0	50	CFAA	
C[C@@H]1OCC[C@]1(C)NC(=O)CCc1c[nH]c2ccccc12	230105096	MFNQJJGYRHQEMG-SJCJKPOMSA-N	286.375	2.784	0	50	CFAA	
Cc1ccsc1C(=O)N(C)C[C@@H]1CCn2ccnc2C1	328616100	BJFLOMWCEJDVFQ-GFCCVEGCSA-N	289.404	2.588	0	50	CFAA	
CCn1ccnc1C(=O)N1CCc2cccc(Cl)c2C1	334507706	IDZCGKVBMHRLKX-UHFFFAOYSA-N	289.766	2.755	0	50	CFAA	
Clc1ccsc1CN1CCC[C@H](c2nc[nH]n2)C1	336379896	TUUUEEPTZLBKHM-VIFPVBQESA-N	282.800	2.899	0	50	CFAA	
CC(C)(C)OC(=O)c1ccc(Br)nc1	15021227	RTRMFSKLFAYIDW-UHFFFAOYSA-N	258.115	2.799	0	50	CFAA	in-vitro
Nc1cc(F)c(Br)cc1Br	15444490	ISAQGADJGBSNRH-UHFFFAOYSA-N	268.911	2.933	0	50	CFAA	in-vitro
C[C@@H](Cc1ccco1)C(=O)N[C@H]1CCc2ncsc2C1	910847970	NSVKDXAZFHSXBX-QWRGUYRKSA-N	290.388	2.588	0	50	CFAA	
C[C@@H](CN1CCCCC1)C(=O)c1ccc(C=O)cc1	1857786965	RYDADIXRQHJDTR-ZDUSSCGKSA-N	259.349	2.804	0	50	CFAA	
C[C@@H]1CCCN(CCOCCOc2ccccc2)C1	3003085	DCDAFJIPLAOGCH-OAHLLOKOSA-N	263.381	2.814	0	50	CFAA	
Cc1ccccc1NC(=O)N1CC[C@@H]([C@H]2CCOC2)C1	336354606	GTJMWCMXESBWMA-KGLIPLIRSA-N	274.364	2.885	0	50	CFAA	
Cc1cc(C)c(CN[C@H](C)CN2CCCCC2)cn1	584887636	ADUHIZLLISURIZ-OAHLLOKOSA-N	261.413	2.662	0	50	CFAA	
COC(=O)Cn1c2ccccc2c2nc(C)sc21	558704	KXUDHKIQZOTUBV-UHFFFAOYSA-N	260.318	2.732	0	50	CFAA	
CC(C)NC(=O)COc1ccc(Cl)cc1Cl	50441	WJZNKICGQZGRPQ-UHFFFAOYSA-N	262.136	2.897	0	50	CFAA	
O=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21	77281	VJUGVVOGVWAGRV-UHFFFAOYSA-N	255.104	2.761	0	50	CFAA	
C[C@@H](NC(=O)Cc1ccccc1)c1nc2ccccc2n1C	200713	XAWBTSZYEOYVSG-CYBMUJFWSA-N	293.370	2.993	0	50	CFAA	
Clc1ccc(-n2nnnc2-c2ccccc2)cc1	245165	SXFLLGWZZXJPOB-UHFFFAOYSA-N	256.696	2.983	0	50	CFAA	
O=C(NC(=S)NCCC1=CCCCC1)c1cccnc1	339522	GXKVXBQDYVPVED-UHFFFAOYSA-N	289.404	2.576	0	50	CFAA	
COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1	389035	UQSXOBJXBDFKRA-UHFFFAOYSA-N	276.263	2.802	0	50	CFAA	
Cc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1C	410164	ARHKMRREYSAVKS-UHFFFAOYSA-N	280.327	2.969	0	50	CFAA	
O=S(=O)(Cc1ccccc1)N1CCc2ccccc21	437036	HEGWNXJQSXOTMK-UHFFFAOYSA-N	273.357	2.579	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C[C@H](O)COCc1ccccc1	1462612	NQORPPOOEJKAEV-UXLLHSPISA-N	277.408	2.827	0	50	CFAA	
COc1ccc(OCCCC(=O)NCc2ccco2)cc1	1778214	KYHXPUGYTLJSIM-UHFFFAOYSA-N	289.331	2.764	0	50	CFAA	
Cc1ccccc1C(=O)c1cnn(-c2ccccc2)c1N	2522140	SYUICTFALBBYSZ-UHFFFAOYSA-N	277.327	2.994	0	50	CFAA	
CC(=O)Oc1cn(C(C)=O)c2cc(Cl)ccc12	2562296	XOHGAYIKCAZFFX-UHFFFAOYSA-N	251.669	2.880	0	50	CFAA	in-vitro
Cc1cc(C)cc(C[C@H](C)NC(=O)[C@@H](C)c2cnccn2)c1	863948109	HXRDZELRIVTWRB-GJZGRUSLSA-N	297.402	2.944	0	50	CFAA	
CCCC[C@@H](CC)n1nc(O)c2c(C)cc(=O)[nH]c21	6355407	FNLOXIMAHQSOEW-SNVBAGLBSA-N	263.341	2.880	0	50	CFAA	
Cc1ccc(N2CCN(c3ccccc3C)C[C@@H]2C)nn1	108194040	ZIZKTXLUEPSNKU-HNNXBMFYSA-N	282.391	2.809	0	50	CFAA	
CCOC(=O)c1cnc(Nc2ccc(OC)cc2)nc1C	9096637	WFAWGJNLZTWIEF-UHFFFAOYSA-N	287.319	2.714	0	50	CFAA	
COc1cc(-n2nc(C)cc2C)nc(-c2ccccc2)n1	21299069	GKFHZBLZVVZDGX-UHFFFAOYSA-N	280.331	2.955	0	50	CFAA	
CN(Cc1ccc[nH]1)C(=O)c1ccc(Cn2ccnc2)cc1	346952722	ZADPRUCJLWATKU-UHFFFAOYSA-N	294.358	2.532	0	50	CFAA	
FC(F)(F)CCN1CCC[C@H](Cn2ccnc2)C1	67649861	KYFZXHCXGSZBBK-NSHDSACASA-N	261.291	2.548	0	50	CFAA	
COCCCn1ccnc1-c1ccc(-n2ccnc2)cc1	67696244	RABZFDYGGQFMQJ-UHFFFAOYSA-N	282.347	2.772	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](NCCC(=O)NCc2ccncc2)C1	253371050	ZYJAYWVYPDELHD-FOLVSLTJSA-N	289.423	2.502	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)NC[C@@](C)(O)C(F)(F)F	285754763	LZOMBKXBBRFXGH-GFCCVEGCSA-N	293.285	2.755	0	50	CFAA	
O=C([C@@H]1CCCO1)N1CC[C@@](F)(c2cc(F)cc(F)c2)C1	253416373	NBYOZGRALSYNOJ-ZFWWWQNUSA-N	299.292	2.541	0	50	CFAA	
CC1(C)CN(c2cccc(Br)c2)C1=O	1404617	ZOVGIJCGWKYQCT-UHFFFAOYSA-N	254.127	2.822	0	50	CFAA	
CC(C)=CCC[C@H](C)CCOC(=O)[C@H]1CCC(=O)N1	34064943	IPCMWVOBEOLDAO-QWHCGFSZSA-N	267.369	2.581	0	50	CFAA	
COC(=O)c1ccccc1OC(=O)c1ccccc1	3116592	VFRPYBIGSSNAJS-UHFFFAOYSA-N	256.257	2.692	0	50	CFAA	biogenic
Cc1nn(-c2ccccc2Br)c(C)c1C(=O)O	3883976	ACBMQBBYLOEXOT-UHFFFAOYSA-N	295.136	2.950	0	50	CFAA	
Cc1cc([C@H](C)NCCc2nc(C)c(C)s2)no1	285300434	RZPUTUIAWYMYOT-JTQLQIEISA-N	265.382	2.950	0	50	CFAA	
CN1CCCC[C@H](c2cc(O)ccc2Br)C1=O	71772934	XHJJXVZHLYTWJY-SNVBAGLBSA-N	298.180	2.881	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)c1ccnc(N2CC[C@H](C)C2)c1	340604548	PUJIPOLLPIGAOH-JTQLQIEISA-N	299.378	2.520	0	50	CFAA	
Cc1ccc(NC(=O)c2cccc(CO)c2)c(CN(C)C)c1	343437109	DSQMLOBVUVKOQD-UHFFFAOYSA-N	298.386	2.801	0	50	CFAA	
CC[C@@]1(C)CCCN(C(=O)c2cn3nccc3nc2C)C1	336205507	WNFWSXRVRTWAIK-INIZCTEOSA-N	286.379	2.690	0	50	CFAA	
CCSc1nc2sc(CC)cc2c(=O)n1C	40456154	VMKIQLOSQIHIME-UHFFFAOYSA-N	254.380	2.669	0	50	CFAA	
CCCc1occc1C(=O)N[C@@]1(C)CCCC[C@H]1C(=O)O	263527932	KXAVWKMTMLZFMI-LRDDRELGSA-N	293.363	2.995	0	50	CFAA	
CN(c1cc([C@H]2CCOC2)ncn1)C1CCCCC1	426518459	ZEOWLCPGILNPSA-LBPRGKRZSA-N	261.369	2.749	0	50	CFAA	
CC(C)C(=O)Nc1ccc(-c2cnccc2N)cc1	96136816	RFWSFGHANKOFIH-UHFFFAOYSA-N	255.321	2.925	0	50	CFAA	
O=C1OCCN1Cc1ccc(OC(F)(F)F)cc1	95505517	VWODEIYUOVVMGQ-UHFFFAOYSA-N	261.199	2.537	0	50	CFAA	
C[C@@H](c1ccco1)N(C)C(=O)c1cnc(C2CC2)nc1	294571725	ZZGOGDFKNUGOSQ-JTQLQIEISA-N	271.320	2.780	0	50	CFAA	
Cn1ccnc1NC(=O)c1ccc(N2CCCCC2)cc1	335191424	JQZGSVJZSLZKFZ-UHFFFAOYSA-N	284.363	2.663	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1ncccc1OC)C2	95516352	XLUOZFDWRJBJQS-LBPRGKRZSA-N	285.343	2.893	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NCc1nnc3n1CCCC3)[C@H](C)C2	183858807	UNFPNOWCARNBEW-ACJLOTCBSA-N	296.418	2.946	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2cnc3cc(C(=O)O)nn3c2)c1	534581705	LRORGBXGSYFFNK-JTQLQIEISA-N	297.314	2.802	0	50	CFAA	
Cn1ccnc1[C@H](NC(=O)N1CCCCCCC1)C1CC1	534588883	FTXLGHCOCWHNDR-CQSZACIVSA-N	290.411	2.847	0	50	CFAA	
Cc1cccc([C@H](C)NC(=O)c2n[nH]c(C)c2Cl)n1	534636742	DAGDMIBFCPEXHQ-QMMMGPOBSA-N	278.743	2.566	0	50	CFAA	
Cc1nc(C)c(C(=O)N(C)Cc2cc(C(C)C)no2)o1	299783833	YOFZQYIUNRNYFT-UHFFFAOYSA-N	277.324	2.675	0	50	CFAA	
Cn1nc(NC(=O)Nc2ccccc2)cc1C1CC1	290562891	WDRKJDIABSSVDI-UHFFFAOYSA-N	256.309	2.942	0	50	CFAA	
Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CC2(C)C)cc1	827693848	XPZAJAXGMXNOHZ-HNNXBMFYSA-N	283.375	2.843	0	50	CFAA	
CN1CCC[C@H](CCc2nc(-c3ccccc3)n[nH]2)C1	823770643	UFNWZAVVSBWMAQ-CYBMUJFWSA-N	270.380	2.746	0	50	CFAA	
CCC1(CO)CCN(C(=O)Nc2cccc(OC)c2)CC1	270616020	DSZOMTBUOVUSAB-UHFFFAOYSA-N	292.379	2.712	0	50	CFAA	
Cc1cccc(CC2CN(C(=O)[C@H]3C[C@H]4CC[C@H]3O4)C2)c1	674734146	AVIJNWNTWCVHKK-IXDOHACOSA-N	285.387	2.563	0	50	CFAA	
C[C@H]1CN(c2ncncc2Cl)CCN1C1CCCC1	952992956	DOIDBPMFNQGHAW-NSHDSACASA-N	280.803	2.583	0	50	CFAA	
CCc1ccccc1-n1nccc1-c1cncn1C	1875339177	CHIZLEFVWPIFBA-UHFFFAOYSA-N	252.321	2.835	0	50	CFAA	
CCCCN(Cc1cccnc1)C(=O)c1ccnc(OC)c1	952989982	DYJPWKFODKGUSL-UHFFFAOYSA-N	299.374	2.928	0	50	CFAA	
O=C(Cn1nnc2ccccc21)N[C@@H]1CC[C@@H]2CCC[C@@H]2C1	1362181618	UDPPWSNVRZCHOW-BFHYXJOUSA-N	298.390	2.516	0	50	CFAA	
CN(Cc1ccc(Cl)cc1F)C[C@@H]1CCOC1	171669447	BDPLWLYGOAILIR-JTQLQIEISA-N	257.736	2.947	0	50	CFAA	
COC(=O)[C@H]1CN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc21	171933539	WZNBHNFJFGMHFZ-VIRABCJISA-N	297.354	2.502	0	50	CFAA	
C[C@@H](NCc1nc(C2CC2)nn1C)C1CCCCC1	566170186	LYWSGYFTYVRVOW-LLVKDONJSA-N	262.401	2.751	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@@H](N)C[C@H]1C)c1ccccc1F	585086675	PTBAFOLGFVCHDM-FWPSRMAWSA-N	276.355	2.567	0	50	CFAA	
CC[C@@H](Cn1ccnc1)NCc1ccc(Cl)o1	1506419405	BQFBAHAZAWHGIF-JTQLQIEISA-N	253.733	2.698	0	50	CFAA	
CC(C)N1CC[C@@H](N)[C@H]1c1ccc(Cl)c(F)c1	101630942	ICBHPSKIKLGCED-CHWSQXEVSA-N	256.752	2.962	0	50	CFAA	in-vitro
C[C@@H]1[C@@H](NC(=O)c2ccnc(F)c2)CCC[C@H]1C	221323147	RXTIBAJZELLNBT-SCVCMEIPSA-N	250.317	2.775	0	50	CFAA	in-vitro
CCCc1cnc(C)nc1NC[C@H](CC)OCC	1704298706	LVICJAFIWRWXEF-ZDUSSCGKSA-N	251.374	2.965	0	50	CFAA	
O=C(CN1CCCC1)Nc1ccc(F)c(Cl)c1	1338365	MJDKCWNGZSARAX-UHFFFAOYSA-N	256.708	2.513	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)c1c[nH]nc1C1CCCCC1)C2	1772808585	VBTMZKJVUFYGJI-LRDDRELGSA-N	273.380	2.939	0	50	CFAA	
O=C(COc1ccccc1F)NCc1ccc(F)cc1	5466930	SODKRWPJBNLGKW-UHFFFAOYSA-N	277.270	2.660	0	50	CFAA	
CN1CC[C@@H](n2nnc3ccccc32)c2ccccc21	5328881	NVFNHAIQAMNQQW-OAHLLOKOSA-N	264.332	2.861	0	50	CFAA	
COC(=O)[C@@H]1CCc2c(ccc3ccccc23)[C@@H]1C(=O)OC	5354764	AGGHISPSFBTPSS-CVEARBPZSA-N	298.338	2.832	0	50	CFAA	
O=C(C1CCCC1)N1CCN(CCc2ccccc2)CC1	16605062	OPHCGQIKZWSRJI-UHFFFAOYSA-N	286.419	2.564	0	50	CFAA	
O=C(/C=C/c1cccc2ccccc12)N1CCOC1=O	6476695	FNYYRKPMXKLEMF-CMDGGOBGSA-N	267.284	2.832	0	50	CFAA	
C[C@@H]1CCC[C@@H](N2CCN(Cc3ccncc3)CC2)C1	19496028	GVLRXWWWGGUALN-NVXWUHKLSA-N	273.424	2.778	0	50	CFAA	
Cc1ccc(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)nc1	328656386	ZHNHBQIJQFDMLJ-WMZOPIPTSA-N	296.418	2.568	0	50	CFAA	
Clc1cc2[nH]cc(I)c2cn1	14986192	OFYFYASYSPIQPM-UHFFFAOYSA-N	278.480	2.821	0	50	CFAA	in-vitro
Cc1nc(-c2cnn(C)c2)oc1C(=O)N[C@H](C)C(C)(C)C	372322295	WSIUEMBWYMJEEE-SNVBAGLBSA-N	290.367	2.548	0	50	CFAA	
Cc1cc2cc(C(=O)NC3CCNCC3)oc2cc1C	262498725	FGNKPZVXCHWDLH-UHFFFAOYSA-N	272.348	2.531	0	50	CFAA	
Cc1nc(C)c(C(=O)Nc2ccc3nc(S)oc3c2)o1	163659521	MNTLZEQHDJMBPF-UHFFFAOYSA-N	289.316	2.974	0	50	CFAA	
C[C@@H](NCCC(=O)O)c1ccc(-c2ccncc2)cc1	818046237	NOMYLBOLRXPIQH-GFCCVEGCSA-N	270.332	2.874	0	50	CFAA	
C[C@@H]1CCc2c(C(=O)NC[C@H]3CCCO3)csc2C1	3957843	LQZGMRGFJWOXAT-GHMZBOCLSA-N	279.405	2.782	0	50	CFAA	
O=c1c2ccccc2nc(S)n1CC1(C2CC2)CC1	129963459	ZWRKUKDWKWEFNF-UHFFFAOYSA-N	272.373	2.875	0	50	CFAA	
CN(C)[C@@H]1CCCN(Cc2c(Cl)cncc2Cl)C1	670438582	JSYCUOZGOUAKOR-SNVBAGLBSA-N	288.222	2.914	0	50	CFAA	
Cc1cccc(CNC(=O)C(=O)Nc2ccccc2C)c1	2812249	BIGKVPSITYLHTL-UHFFFAOYSA-N	282.343	2.558	0	50	CFAA	
O=C(NCC1=NOCC1)Nc1ccnc(-c2ccccc2)c1	2325840111	PTAYIAOXZVTSCZ-UHFFFAOYSA-N	296.330	2.646	0	50	CFAA	
O=S(=O)(Nc1cccc(O)c1)c1ccc(Cl)cc1	47656	LTAGGLQFGWNAHR-UHFFFAOYSA-N	283.736	2.846	0	50	CFAA	
O=C(Cc1ccccc1)Nc1ccc2c(c1)OCCO2	137118	IZVXDKGYEUHJBT-UHFFFAOYSA-N	269.300	2.639	0	50	CFAA	
COc1ccc(C[C@@H](C)NC2CCC(O)CC2)cc1OC	221668	XSFILMARCGIZSZ-LRVUVFPRSA-N	293.407	2.528	0	50	CFAA	
CC[C@@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-]	269110	KIXXHLWVEHZYAI-CQSZACIVSA-N	266.316	2.735	0	50	CFAA	
COc1ccccc1CNC(=O)Cc1ccccc1	299752	XEVZIXUVNPBYNO-UHFFFAOYSA-N	255.317	2.554	0	50	CFAA	
O=C(CSCc1ccccc1Cl)NC1CC1	454166	XWCFCRKQJMSKNP-UHFFFAOYSA-N	255.770	2.852	0	50	CFAA	
Fc1ccccc1CSc1nnc([C@H]2CCCN2)o1	1249891	LOFWHLUNKRFUDM-LLVKDONJSA-N	279.340	2.926	0	50	CFAA	
CCn1ncc(-c2cccc(C(=O)N(C)C)c2)c1C	2356140396	HLRVCSULGQMYGA-UHFFFAOYSA-N	257.337	2.580	0	50	CFAA	
Cc1nnc(SCC(=O)O)n1-c1cccc2ccccc12	4245080	UGSJRCJCSVGXDS-UHFFFAOYSA-N	299.355	2.906	0	50	CFAA	
CCSc1nnc(-c2cccc(NC(C)=O)c2)o1	4512932	HXYHMWNKHTXNRE-UHFFFAOYSA-N	263.322	2.807	0	50	CFAA	
CCCc1nc(C)c(CN2Cc3ncccc3C2=O)s1	65407203	XKLXVRXQKTWISM-UHFFFAOYSA-N	287.388	2.955	0	50	CFAA	
CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(C)=O	9159236	COJBPPCHUSCKSC-UHFFFAOYSA-N	272.348	2.595	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1	101711723	GTLCEDXDUQRNDU-JURCDPSOSA-N	269.344	2.839	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	101460752	RDUCBNUQXRGHTD-ZNIXKSQXSA-N	291.322	2.820	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CN2Cc1ccccc1	114316191	QYAYEQNJXBSCAW-HUUCEWRRSA-N	288.391	2.880	0	50	CFAA	
O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cl)s1	229384914	VGTJFXIKZYBXKU-UWVGGRQHSA-N	284.812	2.758	0	50	CFAA	
COc1cccc2c1OCC(c1nccn1CCF)=C2	67788283	DJAZICSDJQBFDC-UHFFFAOYSA-N	274.295	2.794	0	50	CFAA	
CNC(=O)c1cc2cc(Nc3cc(C)nc(C)n3)ccc2[nH]1	359875838	MKAFGCLIHQXOFG-UHFFFAOYSA-N	295.346	2.678	0	50	CFAA	
Cc1cc(Cc2noc(-c3cccc4c[nH]nc34)n2)no1	356938896	RACUREYIZVTKHK-UHFFFAOYSA-N	281.275	2.500	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1C(=O)O	2583065	LNVFMMJOXRYVKX-QWHCGFSZSA-N	291.347	2.864	0	50	CFAA	in-vitro
COc1ccc(-c2noc(C3(O)CCCC3)n2)cc1	125456565	PVCCANDSJUSALX-UHFFFAOYSA-N	260.293	2.507	0	50	CFAA	
Cn1cc(CCC(=O)NCc2ccc3sccc3c2)cn1	215459442	CKXPFHFEHFQXDF-UHFFFAOYSA-N	299.399	2.884	0	50	CFAA	
Cc1cccc(O[C@@H](C)C(=O)N2CCC[C@H]2c2ncc[nH]2)c1	331679754	ZZGFTJPZORQHHM-ZFWWWQNUSA-N	299.374	2.849	0	50	CFAA	
C[C@H](C1CC1)n1cc(NC(=O)CCc2ccccn2)cn1	490966973	CIJZLINSRXQPGU-GFCCVEGCSA-N	284.363	2.820	0	50	CFAA	
COC[C@H](c1ccccn1)N(C)C(=O)c1cc(C)nc(C)c1	215683780	VMPAZOVQKAJJCR-MRXNPFEDSA-N	299.374	2.553	0	50	CFAA	
C[C@@H]1CC[C@@H](CN2CCC(Cc3cccnc3)CC2)O1	376997509	MKVUBWNENOBWNR-PBHICJAKSA-N	274.408	2.904	0	50	CFAA	
Cc1cc(NC[C@H]2CCCC[C@@]2(C)O)n2nc(C)cc2n1	72470711	XUSNYBQZTXAPBY-CZUORRHYSA-N	288.395	2.699	0	50	CFAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccoc1C	240465963	GBSSXJVOQHWIHW-BNOWGMLFSA-N	291.347	2.534	0	50	CFAA	
O=C(Cc1ccc(Cl)s1)N[C@H]1CCN2CCC[C@@H]2C1	337810818	LQKZWNRIXLNBQN-WDEREUQCSA-N	298.839	2.687	0	50	CFAA	
Cc1ccc2cc(CN[C@@H]3CCC(=O)NC3(C)C)ccc2n1	338475247	OQBIQXOCBKDFBW-MRXNPFEDSA-N	297.402	2.690	0	50	CFAA	
O=C(Nc1cc(-c2ccccc2)on1)[C@@H]1CCCOC1	175868117	IJQSSYOORWSUNE-GFCCVEGCSA-N	272.304	2.707	0	50	CFAA	
COc1ccc(COCS(=O)(=O)c2ccccc2)cc1	43198953	SLGZKBLFHILGLQ-UHFFFAOYSA-N	292.356	2.643	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1n1ccc2c(cnc3ccnn32)c1=O	40387549	ZHYBNBSWRSMHFG-YPMHNXCESA-N	282.347	2.795	0	50	CFAA	
CCOCC(=O)N[C@H](CC(C)(C)C)c1cccnc1	223665631	UTSXLSOWPORMBT-CYBMUJFWSA-N	264.369	2.712	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2ccccc2Cl)C[C@H]1C1CC1	91494473	OAJFNQSCIIRPRJ-QWHCGFSZSA-N	279.767	2.883	0	50	CFAA	
C[C@H](CO[C@H]1CCCCO1)CO[C@@H]1CCCCO1	257355839	CXLSKZQAFOLIIW-BTTYYORXSA-N	258.358	2.709	0	50	CFAA	
CC(=O)OC[C@@]12CO[C@@H](C)[C@@H](C(C)=C[C@@H]1C)[C@H]2C	252695197	WECLYRGZNUYEJJ-XXUMUBMXSA-N	252.354	2.803	0	50	CFAA	biogenic
C[C@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@H]2CC[C@H]1O2	264982826	GYUUGLMPHVGKNQ-QMPIGLIWSA-N	257.333	2.532	0	50	CFAA	
O=C(NC[C@@H]1CCCN1)c1cccc(-c2ccc(F)cc2)c1	534675306	OXKNRRDCQCODQF-KRWDZBQOSA-N	298.361	2.975	0	50	CFAA	
CC(C)c1cnc(NC[C@H](C(C)C)N(C)C)nc1	584884643	MWSDWUDQSSVILD-CYBMUJFWSA-N	250.390	2.598	0	50	CFAA	
CNCc1cc(-c2ccc(Br)c(F)c2)n[nH]1	685948942	HBCZRKUHXRORSQ-UHFFFAOYSA-N	284.132	2.698	0	50	CFAA	
Cc1csc(CN2C(=O)c3ccccc3[C@@H](C)C2=O)n1	952884393	APAOTAHVJCNSLT-SNVBAGLBSA-N	286.356	2.738	0	50	CFAA	
O[C@@H]1CC[C@@H]2CN(c3ccnc(Cl)c3)CC[C@H]2C1	1875265621	AIHUXXLSAIPTJC-DMDPSCGWSA-N	266.772	2.722	0	50	CFAA	
CC(C)c1ncncc1C(=O)NC[C@@H]1CCCC(C)(C)O1	890135945	SFCQEWCRDWHOPQ-LBPRGKRZSA-N	291.395	2.678	0	50	CFAA	
Cc1nnc([C@@H](C)S(=O)(=O)c2ccc(C)c(C)c2)s1	276956554	UXAPVBLZUNRYGV-SNVBAGLBSA-N	296.417	2.998	0	50	CFAA	
O[C@@H](CNc1ncnc2ccc(F)cc12)Cc1ccccc1	169978874	VUWUFHWGPHIQIW-CQSZACIVSA-N	297.333	2.784	0	50	CFAA	
CC(C)CCc1cc(NC(=O)[C@@H]2C[C@@H](C)CCO2)n(C)n1	585081188	MBRYZMIPGFGYIN-JSGCOSHPSA-N	293.411	2.762	0	50	CFAA	
CC[C@H](NC(=O)C1(Nc2ccccc2)CC1)[C@@H](O)C(C)C	585131198	OEHSUUXLAJMBSL-GJZGRUSLSA-N	290.407	2.543	0	50	CFAA	
O=C(c1ccc2nonc2c1)N1CC[C@@H](c2ccccc2)C1	1328664530	GVKYJCPYBFNOFI-CQSZACIVSA-N	293.326	2.853	0	50	CFAA	
CC(C)Cc1ccc(CC(=O)N2CC[C@@H](N)C[C@@H]2C)cc1	408519130	AUEVANPMWBAIHY-WMLDXEAASA-N	288.435	2.766	0	50	CFAA	
Cc1ccccc1NC(=O)C1CCN(CC(F)F)CC1	225501103	LALHVRMIJAGWNZ-UHFFFAOYSA-N	282.334	2.911	0	50	CFAA	
COCC1(CN[C@H](C)c2ccc(C)nc2C)CCOCC1	644547574	HJRXMTIJWXUTSW-CQSZACIVSA-N	292.423	2.792	0	50	CFAA	
C[C@H](NC[C@H](C)CCO)c1nc(Cl)ccc1F	1615587460	MFFJVIGWHMVWEL-BDAKNGLRSA-N	260.740	2.543	0	50	CFAA	
O[C@H]1C[C@@H]2CN(C/C=C/c3ccc(F)cc3)C[C@@H]2C1	1775978354	RSFHRICRXMXFSS-QWEWQFGXSA-N	261.340	2.542	0	50	CFAA	
O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1	13681944	KQOMEJCJSYLTBW-HNNXBMFYSA-N	294.310	2.724	0	50	CFAA	
CCc1ccccc1N1C(=O)Cc2ccccc2C1=O	13777016	QFOJKXRZXSUAID-UHFFFAOYSA-N	265.312	2.979	0	50	CFAA	
COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	16698089	OCQYRBSHPIUCTQ-GFCCVEGCSA-N	279.336	2.816	0	50	CFAA	in-vitro
OCc1nc2ccccc2n1Cc1ccccc1F	233345	AQUZVNQMUGYVCL-UHFFFAOYSA-N	256.280	2.716	0	50	CFAA	in-vitro
Cc1cc(CNC(=O)[C@@H]2CCCC2(C)C)oc1C(=O)O	910302208	MEQJKJYBYOMFNH-NSHDSACASA-N	279.336	2.729	0	50	CFAA	
CN1CCCN(C(=O)c2cccc3ccccc23)CC1	13323044	ZASHNSHZYJKPSE-UHFFFAOYSA-N	268.360	2.618	0	50	CFAA	
CNC[C@H]1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C1	163760092	VNTDDUAWWPKJRW-LLVKDONJSA-N	290.304	2.886	0	50	CFAA	
c1nc(N[C@@H]2C[C@H]2C2CCCCC2)c2[nH]cnc2n1	301341327	IPIXTKHHJPOGRQ-WDEREUQCSA-N	257.341	2.734	0	50	CFAA	
COc1ccccc1[C@@H]1CN=C(N(C)Cc2ccoc2C)N1	2325863437	JVZANUDBNVOVPF-HNNXBMFYSA-N	299.374	2.729	0	50	CFAA	
COC(=O)CSc1ncnc2sc(C)c(C)c12	132268	CLEWZMBGKWSZLI-UHFFFAOYSA-N	268.363	2.573	0	50	CFAA	
Cc1cccc(N2C(=O)C[C@H](NC3CCCCC3)C2=O)c1	341409	QTCAILOIXWCGTM-HNNXBMFYSA-N	286.375	2.549	0	50	CFAA	
COc1ccc(OCc2nc(-c3cccnc3)no2)cc1	366952	UOWZFFZNJLPDKH-UHFFFAOYSA-N	283.287	2.719	0	50	CFAA	biogenic
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(F)c2)C1	3259443	KJIWLLLZHSYRNS-NXEZZACHSA-N	289.347	2.631	0	50	CFAA	
Cc1oc(CC(C)C)c(CSCC(=O)O)c1C(=O)O	4619387	JUYSPPGEGSYUSI-UHFFFAOYSA-N	286.349	2.803	0	50	CFAA	
CC(=O)Oc1cccc(C(=O)NCc2ccccc2)c1	4843034	JMJVRFVFNUZOFR-UHFFFAOYSA-N	269.300	2.542	0	50	CFAA	
O=C(NC(=O)c1ccccc1)NC1CCCCCC1	4856874	MCOQHBZZKAJCEP-UHFFFAOYSA-N	260.337	2.849	0	50	CFAA	
CCC(CC)n1nc(C)cc1NC(=O)c1cc(N)ccn1	55343130	PYJMVEGNVWWWSQ-UHFFFAOYSA-N	287.367	2.782	0	50	CFAA	
CC(=O)NCC[C@H]1CCCCN1Cc1ccccc1	65407434	VUEDGOHIRMZSID-MRXNPFEDSA-N	260.381	2.567	0	50	CFAA	
CCC(=O)c1ccccc1OCCN1C[C@@H](C)O[C@H](C)C1	20639288	YYHPOBZNOJGLHZ-ZIAGYGMSSA-N	291.391	2.767	0	50	CFAA	
C1=C[C@H]2C[C@@H]1C[C@H]2Cc1nc(Cc2cccnc2)no1	20865898	FOFWWBMZBXPHJK-XBFCOCLRSA-N	267.332	2.810	0	50	CFAA	
CCC(=O)N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl	25627055	GWAXLUOWVFPBGB-VIFPVBQESA-N	287.618	2.695	0	50	CFAA	
Cc1ccc2c(c1)[C@@H](NC(=O)c1ncc[nH]1)CC(C)(C)O2	67935459	JGQPCDGYNNEDEE-LBPRGKRZSA-N	285.347	2.750	0	50	CFAA	
Cc1cccc(NC(=O)N2CCC(CCN)CC2)c1	34928755	LFKJNACLRSRKAH-UHFFFAOYSA-N	261.369	2.588	0	50	CFAA	
CCOC(=O)Cc1nn(CC)c(=S)c2ccccc12	439329	QAKHUVULYUOPHN-UHFFFAOYSA-N	276.361	2.891	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3cncn3C2)CC(C)(C)C1	606443669	HCTIYDPNNBFYJD-MCIONIFRSA-N	289.423	2.777	0	50	CFAA	
O[C@H](CNc1ccccn1)COc1ccc(Cl)cc1	35672035	YBAAOQGBIZDUAN-GFCCVEGCSA-N	278.739	2.587	0	50	CFAA	
O=c1c2cccnc2ncn1CCc1c[nH]c2ccccc12	32576460	LBGBIDLKTFWXFD-UHFFFAOYSA-N	290.326	2.516	0	50	CFAA	
O=C(COc1ccc(F)cc1)NCc1cccc(F)c1	72117564	QVRBTXLXPKLDSR-UHFFFAOYSA-N	277.270	2.660	0	50	CFAA	
Cc1cc(CN(C)Cc2ccccc2Cn2cccn2)on1	215659524	QMBZGBLENGCTQV-UHFFFAOYSA-N	296.374	2.860	0	50	CFAA	
CCOc1ccc(NC(=O)OCCN(CC)CC)cc1	38172058	HZRIXBBLRVCLRB-UHFFFAOYSA-N	280.368	2.976	0	50	CFAA	
CSCCC(=O)N(C)Cc1cccc(-n2cccn2)c1	77541986	IDTPUWVKCZLKPW-UHFFFAOYSA-N	289.404	2.584	0	50	CFAA	
O[C@H](Cc1ccc(F)cc1)CN1CCC[C@@H]2CCC[C@@H]21	339005381	OLQYMBYJCTUWLS-UAGQMJEPSA-N	277.383	2.994	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)c2cc(C)n(C(C)C)c2C)C1	133237910	HVUJCCHNZHZPJR-CQSZACIVSA-N	277.412	2.510	0	50	CFAA	
CCCCOc1ccc(CNC(C)=O)cc1OC	44822249	NOSLVTACMGYFLO-UHFFFAOYSA-N	251.326	2.510	0	50	CFAA	
O=C(c1ccc(-c2nc(C3CC3)no2)cc1)N1CCCC1	177599314	SSCAEXFVEDFINA-UHFFFAOYSA-N	283.331	2.850	0	50	CFAA	
CCOC(=O)[C@@H](C)Oc1cccc(Br)c1	43637902	YHUQGBQWTMLYAB-MRVPVSSYSA-N	273.126	2.780	0	50	CFAA	
CCOc1cc(N2CC(C)(C)[C@@H]2c2cccnc2)ncn1	291869325	NKAMRVNBBYQWSR-HNNXBMFYSA-N	284.363	2.858	0	50	CFAA	
CC(C)Oc1nc(Cl)ncc1Br	85786359	DVALKSPCJMFPRM-UHFFFAOYSA-N	251.511	2.680	0	50	CFAA	in-vitro
Cc1cc2cc(C(=O)N3CCCC[C@H]3C(=O)O)ccc2o1	95524051	YHQXWYAMHRHNKM-ZDUSSCGKSA-N	287.315	2.821	0	50	CFAA	
COc1c(F)cc(CN2CC[C@](C)(O)[C@H](C)C2)cc1F	92021042	FASYXLZSFQJDHL-BMIGLBTASA-N	285.334	2.566	0	50	CFAA	
CSCC[C@H](NC(C)=O)c1ncnn1C1CCCCC1	91624664	YPRZHSAYOVCQLB-ZDUSSCGKSA-N	296.440	2.714	0	50	CFAA	
O=C(NCC1(O)CCCCC1)c1cccc(-c2ncc[nH]2)c1	97773199	YQQMTUPQIAMODP-UHFFFAOYSA-N	299.374	2.502	0	50	CFAA	
O=[N+]1C(c2cccs2)=CN(O)[C@H]2CCCC[C@H]21	334157196	ACNYLHNFRVIKIT-VHSXEESVSA-N	251.331	2.841	0	50	CFAA	
COCC1(C(=O)NCCCC2CCCC2)CCC1	339817706	LZCUKJMUTRIVBD-UHFFFAOYSA-N	253.386	2.890	0	50	CFAA	
Cc1cc(Br)cc(CN2CCOCC2)c1	230544418	IMBCPPOKJQXRGV-UHFFFAOYSA-N	270.170	2.590	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1	299750923	OUOOKASSOMMUTF-RWMBFGLXSA-N	293.750	2.519	0	50	CFAA	
CC[C@H](C)[C@H](CO)NC(=O)CCc1c[nH]c2ccccc12	253535937	WDJSFSOPCBRYNX-LRDDRELGSA-N	288.391	2.624	0	50	CFAA	
COc1nc(C)cc(N2CCC[C@H](c3cccnc3)C2)n1	630061015	VWVNXBFEOGXMFM-AWEZNQCLSA-N	284.363	2.573	0	50	CFAA	
CC[C@H](C)Oc1cccc(N[C@@H](C)CC(=O)NC)c1	299180954	XPXYNDVRWZZIIG-RYUDHWBXSA-N	264.369	2.800	0	50	CFAA	
CCN1CCC[C@@H](CN(C)c2ccc(C(C)C)nn2)C1	823109895	VLRFIUPYNFBDBK-AWEZNQCLSA-N	276.428	2.768	0	50	CFAA	
CC(C)c1nccc(CN(C)CCC2(O)CCCC2)n1	670453285	IFBPMYRYWBHKTM-UHFFFAOYSA-N	277.412	2.727	0	50	CFAA	
Cc1c(Br)ccnc1Br	71254877	OAHDTPWZWVNOGM-UHFFFAOYSA-N	250.921	2.915	0	50	CFAA	in-vitro
C[C@@H]1CCCC[C@@H]1CC(=O)Nc1ccc(O)cc1C(N)=O	952882530	MVXSHPIKTSZKCM-GHMZBOCLSA-N	290.363	2.646	0	50	CFAA	
CN1[C@H]2CC[C@H]1CC(Nc1ncnc(-c3ccccc3)n1)C2	884522104	PGNBIWLEDAWOFW-GJZGRUSLSA-N	295.390	2.576	0	50	CFAA	
CC(C)[C@@H]1C[C@H](N2CCCC2)CN1C(=O)[C@@H](C)C1CC1	1412784549	HNWJGSDQYYCJKC-BPUTZDHNSA-N	278.440	2.754	0	50	CFAA	
Cn1cncc1[C@@H]1C[C@H](NC/C=C/c2ccccc2)CCO1	275420922	DRMZSAFMADPQAQ-QWYBNYMASA-N	297.402	2.943	0	50	CFAA	
CCOc1cnc(-c2noc([C@H]3CC=CCC3)n2)cn1	277923337	QBDIFNJXPKMZAJ-JTQLQIEISA-N	272.308	2.749	0	50	CFAA	
COc1cccc2c(NCC(=O)NC(C)(C)C)ccnc12	170602198	OZSFUJHYUGSQRZ-UHFFFAOYSA-N	287.363	2.570	0	50	CFAA	
CC[C@H](C)CN(C)CC(=O)NCc1cccc(Cl)c1	111253536	MWKNWUKWHXUHEG-LBPRGKRZSA-N	282.815	2.934	0	50	CFAA	
c1ccc([C@@H]2OCC[C@H]2CNc2ncnc3oncc23)cc1	225504272	OTGYOIQERIQVGI-JSGCOSHPSA-N	296.330	2.808	0	50	CFAA	
CCc1nc(C)cc(N2CCC[C@H]2CN2CCCCC2)n1	225823425	QXKMDTBGWJLOJP-HNNXBMFYSA-N	288.439	2.802	0	50	CFAA	
CC(C)C[C@@H]1CN(c2ccc(C(C)C)nn2)CCO1	1506404305	SUVNWIBZOZSTHJ-CYBMUJFWSA-N	263.385	2.851	0	50	CFAA	
CNc1cncc(-c2cc3ccccc3nc2OC)n1	1875239806	PCQNLPNYGNJFEQ-UHFFFAOYSA-N	266.304	2.742	0	50	CFAA	
NCc1nc(-c2cccc(F)c2)c(-c2ccccn2)[nH]1	1800411536	LDSVURRSNIFQLF-UHFFFAOYSA-N	268.295	2.737	0	50	CFAA	
CC(C)(C)[C@H](CO)CNC(=O)[C@]1(C)C[C@H]2CC[C@H]1C2	1615551531	MEPAGYNLMAAYQA-WFGGJUAMSA-N	267.413	2.584	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](C1CC1)N(C(C)=O)CC2	1616037567	CTGWCKJLVPIGPY-INIZCTEOSA-N	275.348	2.560	0	50	CFAA	
Cc1cccc(-c2ccccc2C(=O)N2C[C@H](O)[C@@H](F)C2)c1	1616112456	SJKSTSPBOQAEIM-IRXDYDNUSA-N	299.345	2.817	0	50	CFAA	
C1=CC[C@H]2CN(Cc3ccn4nccc4c3)C[C@H]2C1	1775983391	WTLGPNQVNSKDIF-GASCZTMLSA-N	253.349	2.732	0	50	CFAA	
Cc1nc(NCc2cccn3nccc23)nc2c1CCCC2	1772812412	LGQWVGFIRFTAAH-UHFFFAOYSA-N	293.374	2.924	0	50	CFAA	
CC(C)(C)N1C[C@@H](c2nc3ccccc3[nH]2)CC1=O	12364981	DEVFOIDRGFQCOI-JTQLQIEISA-N	257.337	2.677	0	50	CFAA	
CC(C)=CC(=O)N1CC[C@@]2(CCCN(CC3CC3)C2)C1	12718395	DHPGRTMIABHNOM-QGZVFWFLSA-N	276.424	2.677	0	50	CFAA	
O[C@@H](COC1CCCCC1)CN1CCc2ccccc2C1	16576904	VIKHUBRGROKZIG-QGZVFWFLSA-N	289.419	2.755	0	50	CFAA	
Cc1cccc(CS(=O)(=O)NCCc2ccccc2)c1	16578749	MWTRPZCCJXGVOR-UHFFFAOYSA-N	289.400	2.657	0	50	CFAA	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccon1	16604571	QPHHADIQYVWMFT-GFCCVEGCSA-N	260.293	2.779	0	50	CFAA	
Cc1nc(C)c(CNC(=O)c2ccc(Cl)o2)s1	266121199	FDTBUVGDJYBDKQ-UHFFFAOYSA-N	270.741	2.936	0	50	CFAA	
O=C(C[C@@H]1Sc2ccccc2NC1=O)NC1CCCC1	80780	JEPMREZMWVMUJT-ZDUSSCGKSA-N	290.388	2.548	0	50	CFAA	
O=C1CCc2cc(NCc3ccco3)c(F)cc2N1	121878678	RFLSRVGEAYYRJJ-UHFFFAOYSA-N	260.268	2.916	0	50	CFAA	
CCC(CC)(CNc1ncnc2ccsc12)C(=O)O	137662642	FQZXCLBEBSAMQI-UHFFFAOYSA-N	279.365	2.994	0	50	CFAA	
Cc1coc(C(=O)N[C@H]2C[C@@H](C(=O)O)c3ccccc32)c1	902018129	RSYOPEWTQHFTAL-OLZOCXBDSA-N	285.299	2.631	0	50	CFAA	
CC[C@@H](C)c1ccc(-c2nc(N3CCNCC3)no2)cc1	823330414	OQEUKEIHHHYADM-GFCCVEGCSA-N	286.379	2.660	0	50	CFAA	
O=C1C[C@H](C(=O)NC2CCCCC2)[C@@H](c2ccccc2)O1	617329	LXSKUGUSHPZFBG-GOEBONIOSA-N	287.359	2.740	0	50	CFAA	
c1ccc([C@@H]2CN=C(N3CCCc4occc4C3)N2)cc1	2325863672	SBZFOUPURISQEG-HNNXBMFYSA-N	281.359	2.728	0	50	CFAA	
CCCCN(C)C(=O)CSCc1cc(Cl)n(C)n1	863322275	QTRWIIXBYXFGOG-UHFFFAOYSA-N	289.832	2.565	0	50	CFAA	
Cc1ccccc1OC[C@H](O)Cn1cnc2ccccc21	334657	FCXYEURTBBRBKD-CQSZACIVSA-N	282.343	2.785	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1cccc(F)c1	362516	DSCOXMJXTRORLX-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	
CCc1ccccc1NC(=O)c1cnn2cccnc12	1061973	UIKVFQLMNWGZSK-UHFFFAOYSA-N	266.304	2.544	0	50	CFAA	
CCCCOc1ccc(C(=O)NC2CCN(C)CC2)cc1	2872527	IVETWLFCBVRMQB-UHFFFAOYSA-N	290.407	2.690	0	50	CFAA	
Clc1cccc(-c2ccc(CNc3nn[nH]n3)o2)c1	4943015	VLVOOWNRHOOGEF-UHFFFAOYSA-N	275.699	2.725	0	50	CFAA	
CC(C)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=S)n1C	6238731	CCLYZXMCWVAZRF-LLVKDONJSA-N	290.392	2.605	0	50	CFAA	
CCc1ccc([C@@H](C)NC(=O)c2ccn(CC)n2)cc1	6725373	VDXSZWQXOBRYSU-GFCCVEGCSA-N	271.364	2.956	0	50	CFAA	
O=C(CN1CCCC1)Nc1ccc(Cl)cc1F	7786188	IOTDBNJLACQDGK-UHFFFAOYSA-N	256.708	2.513	0	50	CFAA	
CCOC(=O)Cc1ccnc(NC(=O)OC(C)(C)C)c1	113281822	TXDOPQKWPQENRR-UHFFFAOYSA-N	280.324	2.534	0	50	CFAA	
CCN(Cc1ccncc1)C(=O)[C@@H](C)n1cc(Cl)cn1	65420606	YLOMWWWQVLYPSE-LLVKDONJSA-N	292.770	2.541	0	50	CFAA	
Cc1cccc(-n2c(COCC(=O)O)nc3ccccc32)c1	67689222	KGIXNWCXEHJHHR-UHFFFAOYSA-N	296.326	2.935	0	50	CFAA	
C[C@@H](c1ccsc1)c1nc([C@@H]2CCOC2)no1	120525585	SZPUDSDEJVBECV-DTWKUNHWSA-N	250.323	2.787	0	50	CFAA	
Cc1ccccc1[C@@]1(O)CCN(C(=O)c2ccoc2C)C1	20661346	KQGCWLOEJHCTNL-QGZVFWFLSA-N	285.343	2.630	0	50	CFAA	
C[C@@H](CCn1cccn1)Nc1ncnc2sccc12	32573407	COYISFZAGJCXEB-JTQLQIEISA-N	273.365	2.779	0	50	CFAA	
CC(C)CCC[C@H]1CN(C(=O)C2CCC2)CCO1	65387845	YCXRLUQWQYBIPD-AWEZNQCLSA-N	253.386	2.840	0	50	CFAA	
Cc1cc(N2CCC(Oc3ccccn3)CC2)ccn1	357699771	SAGFSJIRXMFAQN-UHFFFAOYSA-N	269.348	2.833	0	50	CFAA	
CO[C@H](CNc1cc(C)nc2ccnn12)c1cccs1	72418494	VIIAQNKHFZLDAA-LLVKDONJSA-N	288.376	2.899	0	50	CFAA	
C[C@@H]1CN([C@H](C)C(=O)NCc2ccccc2Cl)C[C@@H]1C	362430581	NXPVYZASVCEBFE-FRRDWIJNSA-N	294.826	2.933	0	50	CFAA	
Cc1c[nH]c([C@@H](C)NC(=O)Cc2ccccc2Cl)n1	219306949	JTDNRZOUHPANNR-SNVBAGLBSA-N	277.755	2.791	0	50	CFAA	
C[C@@H](O)c1ccn(Cc2ncc(-c3cccs3)o2)n1	128874462	SOUNWDWOYIBVKO-SECBINFHSA-N	275.333	2.701	0	50	CFAA	
Cc1n[nH]c2c1[C@H](c1ccccc1OC(C)C)CC(=O)N2	35476220	OOLBDBGCLTXGQX-LBPRGKRZSA-N	285.347	2.979	0	50	CFAA	
CCC(=O)N1CCCC[C@H]1C(=O)N1CC2(CCCCC2)C1	334476276	OPHBUZNGSOKBRU-AWEZNQCLSA-N	292.423	2.570	0	50	CFAA	
C=Cn1cc(C(=O)N(C)[C@H](CC)c2cccnc2)cn1	71754804	CJQMPFIKHVYQMA-CQSZACIVSA-N	270.336	2.602	0	50	CFAA	
COc1ccc(-c2[nH]c(C)nc(=O)c2Cl)cc1F	216506109	CESLKOPKZOWMRM-UHFFFAOYSA-N	268.675	2.546	0	50	CFAA	
COC(=O)c1n[nH]cc1CN(C)[C@H]1CCCc2ccccc21	72122596	HMPOLDTXRCVLNA-HNNXBMFYSA-N	299.374	2.706	0	50	CFAA	
CCOc1ccc(C)cc1S(=O)(=O)N1CCC(C)CC1	41096845	MERPCLFNNKCUNE-UHFFFAOYSA-N	297.420	2.814	0	50	CFAA	
C[C@@H](C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1)C1CC1	263552384	XBHFTVKHHZWXFU-MRVPVSSYSA-N	297.738	2.788	0	50	CFAA	
CC1(C)CN(c2cc(N)ncn2)C[C@H]1c1ccccc1	426513706	PTBOJZPLNQLQET-ZDUSSCGKSA-N	268.364	2.689	0	50	CFAA	
COc1cc(CN(C)CC2CCOCC2)ccc1F	93315040	CYIJOJMIVXZUEH-UHFFFAOYSA-N	267.344	2.693	0	50	CFAA	
CCc1ccc2occ(C(=O)N3CCC[C@H](O)[C@H]3C)c2c1	296215640	WBBYEBUXSLOVTJ-ABAIWWIYSA-N	287.359	2.981	0	50	CFAA	
CCc1c([C@@H](C)NC[C@@]2(O)CCOC2)oc2ccccc12	182074122	YPAHDPQOXBJPJQ-PXAZEXFGSA-N	289.375	2.797	0	50	CFAA	
N[C@H]1C[C@@H](c2cc(NCC3CCCCC3)ncn2)C1	244701019	JYOVBCBOULYWIR-BETUJISGSA-N	260.385	2.674	0	50	CFAA	
O=C(O)c1ccc(Br)c(F)c1Cl	258606896	KRZOBVQVWLVGOG-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
OCc1c(Br)ccc(F)c1Br	263622763	ARWNYCNPOWRHHN-UHFFFAOYSA-N	283.922	2.843	0	50	CFAA	
Cc1ccccc1[C@@H](CNC(=O)c1ccn(C)c1C)N(C)C	534656979	PZYPOBCFIFBZGV-QGZVFWFLSA-N	299.418	2.675	0	50	CFAA	
N[C@H]1CC2(CC2)Oc2ccc(Br)cc21	2325865111	NAKNFIUUDKBJGP-VIFPVBQESA-N	254.127	2.764	0	50	CFAA	
FC(F)(F)CCN1CCCC2(CCNCC2)CC1	825679696	HLAWWCBZCAPUBT-UHFFFAOYSA-N	264.335	2.795	0	50	CFAA	
COCCC(=O)Nc1ccc(OC[C@H]2CCCCO2)cc1	824371957	FUWWIVWACPDUSF-OAHLLOKOSA-N	293.363	2.610	0	50	CFAA	
CC[C@H]1CCC(=O)C[C@H]1n1cc(Br)cn1	725361316	MULLZTXPRLEIFI-GZMMTYOYSA-N	271.158	2.966	0	50	CFAA	
COCC[C@@H](C)NCC1CCN(C2CCCC2)CC1	584900881	LCOOUECSFYESGV-CQSZACIVSA-N	268.445	2.656	0	50	CFAA	
Cc1nnc(CN2CCN(c3ccccc3)C[C@H]2C)s1	670447585	PHDYLFMWIUVORG-GFCCVEGCSA-N	288.420	2.557	0	50	CFAA	
CCN1CCC[C@@H](c2ncnn2C2Cc3ccccc3C2)C1	670441748	NOYUPGPTBOLNPO-MRXNPFEDSA-N	296.418	2.817	0	50	CFAA	
CC/C(C)=C/CCN(C)C[C@H]1CC(=O)N(CC)C1	670469959	LMXGTPJBUWNXIN-MAUPQMMJSA-N	252.402	2.533	0	50	CFAA	
Cc1nccn1[C@@H](C)CC(=O)NCc1cc2ccccc2[nH]1	670447981	DZNMKSLAXOVRMS-LBPRGKRZSA-N	296.374	2.940	0	50	CFAA	
CCOc1ccc([C@@H]2[C@H]3CCCC[C@H]32)cc1S(N)(=O)=O	952878145	ALHMQPORPBHLHY-JYAVWHMHSA-N	295.404	2.636	0	50	CFAA	
Clc1ccc(-n2ncc(CN[C@@H]3CC[C@H]4C[C@H]43)n2)cc1	1875264805	ILDPBCJAZZVKKW-COLVAYQJSA-N	288.782	2.809	0	50	CFAA	
Cc1cc(N(C)Cc2ccns2)nc(C(F)(F)F)n1	1875275771	KNNRJSRYNYOGDG-UHFFFAOYSA-N	288.298	2.897	0	50	CFAA	
Cc1cc(C)n(-c2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)n1	1875385541	VSDTYOSXWUXRJA-PXNSSMCTSA-N	297.402	2.962	0	50	CFAA	
CC[C@@H]1C=CCN1C(=O)c1ccc(OC)c(OC)c1OC	952868871	ILPILYPYZPOXKX-LLVKDONJSA-N	291.347	2.503	0	50	CFAA	
Cc1nc(C(=O)N[C@@H](C)c2nc(CC(C)C)no2)cs1	952979204	UBFWKNORTCXASL-QMMMGPOBSA-N	294.380	2.524	0	50	CFAA	
CC[C@H](C(=O)N1CCC2(CCCC2)C1)N(C)CC	952976358	KEEFWWQVCNKIKP-CYBMUJFWSA-N	252.402	2.509	0	50	CFAA	
CC[C@@H](C)Cc1nc(CNC2CC2)n(C(C)(C)C)n1	952861428	FQKQVCXDMKGSNO-LLVKDONJSA-N	264.417	2.874	0	50	CFAA	
CCCc1nnc(NC(=O)N2CC[C@@H]3CCC[C@@H]32)s1	170085918	FJXVJPHHFUNSOH-UWVGGRQHSA-N	280.397	2.897	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1ccc(F)c(F)c1)N1CCCCO1	170603964	QEWCRFFRVIEUDK-GHMZBOCLSA-N	267.275	2.622	0	50	CFAA	
C[C@H]1C[C@@H]1NC(=O)NCC12CC3CC(CC(C3)C1)C2	170620792	HFSRQNBZDXCXRX-JWKOKLOCSA-N	262.397	2.910	0	50	CFAA	
C[C@H](OC1CCCCCC1)C(=O)N1CCC[C@@H](C)[C@@H]1CN	225468993	IJBQZKABNJKJFI-YCPHGPKFSA-N	296.455	2.700	0	50	CFAA	
CC[C@H](N[C@H](C)[C@H]1CN(C)CCO1)c1ccccc1F	225561302	YOQVJUKLNKCWKT-UHOFOFEASA-N	280.387	2.586	0	50	CFAA	
CSc1ccc(CCNC(=O)Cc2cccnc2)cc1	281390005	LWTLGIZXUCJTPU-UHFFFAOYSA-N	286.400	2.705	0	50	CFAA	
CC[C@H](C(=O)O)N(C)Cc1cc(C)c(OC)c(C)c1	191415400	QDIMEGGKZQMUDH-CYBMUJFWSA-N	265.353	2.607	0	50	CFAA	
Cc1cc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C)n[nH]2)ccn1	192288392	FZSPJJUIJRVBHF-GZMMTYOYSA-N	271.324	2.881	0	50	CFAA	
C=Cn1cc(CN[C@H]2CCN([C@@H](C)c3ccccc3)C2)cn1	572089135	PJCPMSRTGSXIDC-YJBOKZPZSA-N	296.418	2.909	0	50	CFAA	
CCn1nc(C)c(CNC(=O)NC2(C(C)C)CC2)c1C	576834137	IGLCDWVGCWEUKC-UHFFFAOYSA-N	278.400	2.508	0	50	CFAA	
CCOC(=O)c1cn2c(C)c(Br)ccc2n1	113156991	BDQNBVZMHDJQBT-UHFFFAOYSA-N	283.125	2.582	0	50	CFAA	in-vitro
Ic1cccc2ncccc12	26507144	QUSDYFSFXQORKN-UHFFFAOYSA-N	255.058	2.839	0	50	CFAA	in-vitro
CCCOc1ccc(CNC(=O)CC[C@H]2CCO2)c(C)c1	1615558133	NOULHMQBRUWKLR-HNNXBMFYSA-N	291.391	2.969	0	50	CFAA	
C[C@@H]1CN(C(=O)COc2cccc3ccccc23)C[C@@H](C)O1	5065539	JDFJICNWEUMKPD-ZIAGYGMSSA-N	299.370	2.854	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@H](CC(=O)O)[C@@H]2CCCO2)c1	16310083	PSCNFQWWGWDCQU-KGLIPLIRSA-N	291.347	2.512	0	50	CFAA	
Cc1cccnc1C(=O)N1CCN(c2ccccc2)C[C@@H]1C	19595674	XRDIBLQESGYSCN-HNNXBMFYSA-N	295.386	2.741	0	50	CFAA	
CCOC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1	19634123	QRBOXOHKMGEZEA-UHFFFAOYSA-N	282.771	2.614	0	50	CFAA	
COc1cccc(CNC[C@@H](O)c2ccccc2)c1	19871942	CFQBWJYFTBZXFR-MRXNPFEDSA-N	257.333	2.518	0	50	CFAA	
Cc1ccc(C)c([C@H]2CN(CCCC(=O)O)[C@@H](C)CO2)c1	247497119	LJBWRFFMCXFWMP-GOEBONIOSA-N	291.391	2.930	0	50	CFAA	
CCOc1ccc([C@H]2CCCN2CCn2cncn2)cc1	364089337	GPALXDZZHJSPGE-MRXNPFEDSA-N	286.379	2.514	0	50	CFAA	
O=C(c1ccoc1C1CC1)N1c2ccccc2C[C@@H]1CO	585127413	ZSVUQDAEQGLDEL-CYBMUJFWSA-N	283.327	2.721	0	50	CFAA	
O=C(NCC[C@H]1CCOC1)c1ccc(F)cc1Cl	223260625	JEWQUXHURIGKJB-VIFPVBQESA-N	271.719	2.636	0	50	CFAA	
FC(F)c1nnc(NCCCOC2CCCC2)o1	225650992	RNOOHOXPCMKPRM-UHFFFAOYSA-N	261.272	2.768	0	50	CFAA	
CCNCc1cccc(NC(=O)CC2CCOCC2)c1	124068514	BJBZRRPBQHUVAF-UHFFFAOYSA-N	276.380	2.551	0	50	CFAA	
CC(C)c1nc(CN(C)Cc2ccnn2C)cs1	348412876	VWOXCVBQHCWPNF-UHFFFAOYSA-N	264.398	2.632	0	50	CFAA	
Cc1nc(CN(C)Cc2ccc3ncccc3c2)no1	545322551	IKCLDIKUSZASSB-UHFFFAOYSA-N	268.320	2.558	0	50	CFAA	
Cc1cnn(C2CCN(C(=O)[C@H]3CCCCS3)CC2)c1	2325732003	PGHVPJQADCBZBL-CQSZACIVSA-N	293.436	2.641	0	50	CFAA	
O=C(NC[C@H]1CC2CC1C2)c1cc(-c2cc[nH]n2)ccc1F	2325810906	MZBHNRYOZMXBJZ-KGPNIALWSA-N	299.349	2.992	0	50	CFAA	
Cc1ccc2c(N)c(C(=O)Nc3cc(C)on3)sc2n1	99227	CUOFCPGLYFFQKR-UHFFFAOYSA-N	288.332	2.736	0	50	CFAA	
CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	197991	OOBORCZTMJULEJ-UHFFFAOYSA-N	280.327	2.502	0	50	CFAA	
CC1(C)CC(NC(=O)c2ccccc2)CC(C)(C)N1	262504	JEIQZRRXJHEGJN-UHFFFAOYSA-N	260.381	2.726	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)c2ccccc2C)n1	309427	UYWUAUKZGVKBJN-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
C[C@H](C(=O)c1ccccc1)n1cnc2ccccc2c1=O	387036	DMLGQLXIKNVUDD-GFCCVEGCSA-N	278.311	2.840	0	50	CFAA	
O=C(COc1ccccc1)n1c(=O)sc2ccccc21	407632	SWVVDKYFWFDQFD-UHFFFAOYSA-N	285.324	2.782	0	50	CFAA	
CC(=O)Nc1ccccc1NC(=O)COc1cccc(C)c1	449224	PYUGBJDPKOJAFE-UHFFFAOYSA-N	298.342	2.971	0	50	CFAA	
CCCCN(CC)S(=O)(=O)c1ccc(OC)cc1	2727655	KPOZWJMNQGPUOS-UHFFFAOYSA-N	271.382	2.506	0	50	CFAA	
CSc1nnc(NC(=O)c2ccc(F)cc2)s1	4086599	UKRFGWDTOWJAEG-UHFFFAOYSA-N	269.326	2.651	0	50	CFAA	
O[C@]12CCCC[C@H]1[C@@H](c1ccc(F)c(F)c1)NCC2	4031341	JMEOWFDQSWXKOY-GLQYFDAESA-N	267.319	2.921	0	50	CFAA	
COc1ccc(-c2cc(C(=O)O)n[nH]2)cc1C(C)C	6833535	ZPVDACNEZLAYCD-UHFFFAOYSA-N	260.293	2.907	0	50	CFAA	
CN(C)C[C@@H]1CCN(C(=O)c2ccc3c(c2)CCCC3)C1	113450825	UGLIYHPFGZPSHF-AWEZNQCLSA-N	286.419	2.589	0	50	CFAA	
C[C@@H](Oc1ccccc1F)c1nnc2n1CCCC2	863967169	ITMGEYPBWUYVIN-SNVBAGLBSA-N	261.300	2.894	0	50	CFAA	
C1=C[C@H]2CCC3(OCCO3)[C@H]1CC21SCCS1	101082140	AMFZSOUGCXETGY-WDEREUQCSA-N	270.419	2.892	0	50	CFAA	
CCc1ccc(N[C@H]2CC(=O)N(C3CCCC3)C2=O)cc1	101130365	FHTIJHIIVZMODW-HNNXBMFYSA-N	286.375	2.731	0	50	CFAA	
CN(C)c1cccc([C@@H]2CCCN2C(=O)c2ccon2)c1	117821461	RECVWPDTXFAPAG-HNNXBMFYSA-N	285.347	2.718	0	50	CFAA	
Cc1nc2ccc(NC(=O)COc3ccccc3)cc2[nH]1	10896038	SDNQUNGFRXGANO-UHFFFAOYSA-N	281.315	2.889	0	50	CFAA	
CC(C)N(Cc1cnn(C)c1)C(=O)/C=C/c1ccccc1	67642195	LYKKSJGZQXRSOP-MDZDMXLPSA-N	283.375	2.871	0	50	CFAA	
CC(C)CC[C@@H]1CCCCN1C(=O)[C@H]1CCCNC1	122589143	UCBDFBULKJJKKJ-GJZGRUSLSA-N	266.429	2.803	0	50	CFAA	
Cc1nc(CNC[C@@H]2CCOC3(CCC3)C2)cs1	449472202	FFRVKVJHTOZLNV-GFCCVEGCSA-N	266.410	2.890	0	50	CFAA	
CC(C)c1nccn1C[C@@H]1CCCN1CCCCC(=O)O	367827974	SATJANGLGJRNBQ-AWEZNQCLSA-N	293.411	2.726	0	50	CFAA	
Cc1ccn(C)c1C(=O)NC[C@@H]1CSc2ccccc21	334652806	NEIBHURVLOFELP-GFCCVEGCSA-N	286.400	2.953	0	50	CFAA	
Cc1csc(C(=O)N2CCC3(CCCN3C)CC2)c1	336194498	ZVGZIGBWLZLNEP-UHFFFAOYSA-N	278.421	2.757	0	50	CFAA	
Cc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3C)cc1	72119331	AKYRFLNSIAZICD-LBPRGKRZSA-N	255.321	2.511	0	50	CFAA	
CCN(Cc1noc(C)n1)Cc1cccc2cc[nH]c12	215793760	UVKAJOVHFIEQBY-UHFFFAOYSA-N	270.336	2.881	0	50	CFAA	
CCC1(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)CC1	263532895	NGHSUWAMOPZSTG-UHFFFAOYSA-N	297.738	2.932	0	50	CFAA	
Fc1ccc(Cl)c(CN2CCC(c3nnc[nH]3)CC2)c1	225461932	AXUVTHAVBXNNJP-UHFFFAOYSA-N	294.761	2.977	0	50	CFAA	
CN(Cc1ccccc1-n1cccn1)[C@H]1CCSC1	130487235	PWZQTWIGIHUYQD-AWEZNQCLSA-N	273.405	2.810	0	50	CFAA	
CCc1nc(N[C@H]2COC3(CCCC3)C2)ncc1C	426545223	VZIRJPTXAARSRL-GFCCVEGCSA-N	261.369	2.861	0	50	CFAA	
CCCc1noc(-c2cc(-c3ccc(O)cc3)n[nH]2)n1	95378069	OFCXBIZEVUCBBP-UHFFFAOYSA-N	270.292	2.785	0	50	CFAA	
Nc1cc(I)c(Cl)cc1F	91303548	IZKSEKXKUAKIJZ-UHFFFAOYSA-N	271.460	2.666	0	50	CFAA	in-vitro
Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1	95505071	LHJBXJPDUMTCPQ-UHFFFAOYSA-N	268.320	2.793	0	50	CFAA	
CN1CCCCC[C@@H]1C(=O)NCCc1ccc(Cl)cc1	97393971	LLIVKKDOPCRFOM-OAHLLOKOSA-N	294.826	2.873	0	50	CFAA	
Cc1ccnc(NCC2(c3ccccc3)CCOCC2)n1	95374640	IENLTIOCEBVSSN-UHFFFAOYSA-N	283.375	2.945	0	50	CFAA	
O=C1CSc2ccccc2N1Cc1nnc(C2CC2)o1	95360583	DCSDQTJFJOZYCK-UHFFFAOYSA-N	287.344	2.586	0	50	CFAA	
CC(C)Oc1ccccc1OCCN(C)CC1(C)COC1	244795984	RQTAGZZXCAINMG-UHFFFAOYSA-N	293.407	2.821	0	50	CFAA	
COc1cccc(-n2ccc(Br)cc2=O)c1	255188704	LBNJLWKVUCCPMF-UHFFFAOYSA-N	280.121	2.609	0	50	CFAA	
CCCCc1nc(-c2cccc3c2ccn3C)n(CCO)n1	828778366	LJSPFHBSEVOGMT-UHFFFAOYSA-N	298.390	2.772	0	50	CFAA	
C[C@H](c1ccc2[nH]ccc2c1)n1cnc2ccncc2c1=O	584900265	GAZMGRXZEWYWOM-LLVKDONJSA-N	290.326	2.882	0	50	CFAA	
CCc1csc(CNC(=O)c2onc3c2CCCC3)n1	670444691	BKASXCFLUFGCJN-UHFFFAOYSA-N	291.376	2.502	0	50	CFAA	
Clc1cccc(OC2CN(CC[C@@H]3CCOC3)C2)c1	670457206	JMEOLMNVSDOZAB-GFCCVEGCSA-N	281.783	2.830	0	50	CFAA	
c1cc2c(=N[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@@H]34)[nH]cnc2cn1	1875338986	SACASZDPHVHQDZ-RKEKIRQTSA-N	280.375	2.683	0	50	CFAA	
Cc1cn2c(/C=C/c3cccnn3)c(C)nc2s1	1875341458	UIECLPXUUDITAF-AATRIKPKSA-N	256.334	2.973	0	50	CFAA	
Cc1cccc(C)c1CN(C=O)[C@H](C)Cc1cnccn1	1875326041	YNJWBYSNQFCDEO-OAHLLOKOSA-N	283.375	2.683	0	50	CFAA	
Cc1nc2ccc(OC[C@@H]3C[N@@]3CC(C)C)cc2o1	1875378906	KWPPZDVBFZOUAN-YVEFUNNKSA-N	260.337	2.855	0	50	CFAA	
C=CC(=O)N(c1cccc(F)c1C)[C@H]1CCO[C@@H]1C	1875366732	HEZOOIVDXKLITE-RISCZKNCSA-N	263.312	2.831	0	50	CFAA	
CNc1nc(CNc2cc(C(F)F)ncn2)cs1	892690351	UYYSISCZKLMJQK-UHFFFAOYSA-N	271.296	2.525	0	50	CFAA	
CC(C)COC(=O)N1CCC(N[C@H]2C=CCCC2)CC1	170592183	CRNSQNQQALRZRZ-AWEZNQCLSA-N	280.412	2.942	0	50	CFAA	
C[C@H](NC(=O)CC1=CCCCC1)c1nnc2ccccn12	170942933	MSCVFMDDRNVYMC-LBPRGKRZSA-N	284.363	2.797	0	50	CFAA	
CC(C)c1ncc(CN2CCc3n[nH]cc3C2)s1	1329106839	NZADZEUPQDNTLU-UHFFFAOYSA-N	262.382	2.548	0	50	CFAA	
CCc1nc(CSc2c(OC)cccc2OC)n[nH]1	191260832	FWCLKGZXCCXQIM-UHFFFAOYSA-N	279.365	2.677	0	50	CFAA	
Cc1nnc(CNc2cncc(-c3cccs3)n2)s1	558917651	QZPUOKUQTMFLBP-UHFFFAOYSA-N	289.389	2.977	0	50	CFAA	
Cc1nnc(C(=O)N[C@H](C)CC2CCCCC2)s1	192570426	JIQWXECLCVIDJU-SECBINFHSA-N	267.398	2.935	0	50	CFAA	
Cc1csc2c(N3CCCN(C4CC4)CC3)ncnc12	192544582	ANNWFCNEJYVHAL-UHFFFAOYSA-N	288.420	2.674	0	50	CFAA	
CCOC[C@@H](O)COc1ccc(Cl)c2cccnc12	193823073	VVQHTIFJIZJRTI-SNVBAGLBSA-N	281.739	2.664	0	50	CFAA	
C1=CO[C@@H](CN2CCC(OC[C@@H]3CCCCO3)CC2)CC1	194047522	DUNZPVYKNSQESN-SJORKVTESA-N	295.423	2.729	0	50	CFAA	
COc1cccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)c1F	1529113641	HAMNMHGUDLEXPO-NMWPEEMBSA-N	293.382	2.816	0	50	CFAA	
CCc1cnc(C)nc1NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	1529172886	JVYXWSBFDLFSPU-QJRTVWDNSA-N	287.407	2.843	0	50	CFAA	
O=C(C/C=C/c1cccc(F)c1)N[C@@]12CCC[C@@H]1NCC2	1614994915	UKUKUKSSBCDKHZ-CDBLECLASA-N	288.366	2.630	0	50	CFAA	
CCOC(=O)C(=CNc1ccc(Cl)cc1)C(=O)OCC	1807581	KLGCWGTZXLANQG-UHFFFAOYSA-N	297.738	2.762	0	50	CFAA	in-vitro
Cc1cc(CC(=O)NCc2c(F)cccc2Cl)on1	622297802	MFLMZWMLPAUDOP-UHFFFAOYSA-N	282.702	2.634	0	50	CFAA	
CC[C@@]12C[C@H]1CN(c1nc(-c3ccccc3)no1)C2	1772819699	ZZBGFSDNXOYNHS-WFASDCNBSA-N	255.321	2.973	0	50	CFAA	
CCCC[C@H]1C(=O)N=C(S)N(c2ccccc2)C1=O	5554545	PLJKTMOISMJXJF-NSHDSACASA-N	276.361	2.652	0	50	CFAA	
CC(C)C(NS(=O)(=O)Cc1ccccc1)C(C)C	12382025	MUACXHVJMZPSSW-UHFFFAOYSA-N	269.410	2.787	0	50	CFAA	
CCOc1cccc(C(=O)O)c1OCc1ccccn1	12650286	JJXVQTNMQPNCLW-UHFFFAOYSA-N	273.288	2.758	0	50	CFAA	
CCN1CCC(NC(=O)c2ccc(C)c(C)c2)CC1	16604107	OQJOQROWWAOCMP-UHFFFAOYSA-N	260.381	2.518	0	50	CFAA	
O=C1c2ccccc2[C@@]2(c3cccc(Cl)c3)NCCN12	19899087	UZWOFDBYRWGSKE-INIZCTEOSA-N	284.746	2.600	0	50	CFAA	
COc1cccc(/C=C2/SC(=S)N=C2O)c1O	2536860	QRTIHKBCRWQQGK-VMPITWQZSA-N	267.331	2.730	0	50	CFAA	
CC=Cc1nc(-c2cccc(CN3CCOCC3)c2)no1	1857531988	BZWVTVZBBOKMTC-UHFFFAOYSA-N	285.347	2.602	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1c[nH]c2ccccc12	1857678916	DCNIZXKVTUFCJY-XZOAIXRZSA-N	298.386	2.934	0	50	CFAA	
Cc1nc(NC(=O)c2cnn[nH]2)cc(-c2ccccc2)c1C	1857714704	IBLXWCVVCVUNIG-UHFFFAOYSA-N	293.330	2.736	0	50	CFAA	
COc1ccnc(-c2cnc3cc(F)ccc3c2)n1	1857726448	RFHIPLFCDXJTST-UHFFFAOYSA-N	255.252	2.840	0	50	CFAA	
CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S	244820	VNNWZCWDOJBXTQ-UHFFFAOYSA-N	265.338	2.645	0	50	CFAA	in-vitro
O=C(Nc1cncc(F)c1)[C@H]1[C@H]2c3ccccc3C[C@H]21	626848197	KQADCWCBTWZEJW-QLFBSQMISA-N	268.291	2.745	0	50	CFAA	
CC(C)OCc1nc(C2(c3ccncc3)CCC2)no1	656034452	UOWMMGVVSGGWFR-UHFFFAOYSA-N	273.336	2.860	0	50	CFAA	
Cc1nc(C2CCCC2)sc1C(=O)N1CCC[C@H](N)C1	158503162	NHUMIOUMJAXROQ-LBPRGKRZSA-N	293.436	2.672	0	50	CFAA	
Cc1ccccc1C(=O)Nc1cnc2c(c1)COCC2	378477451	WOILZAGWZUAWQE-UHFFFAOYSA-N	268.316	2.715	0	50	CFAA	
COc1cccc(CN2CCCC[C@@]2(C)C(N)=O)c1Cl	585094331	KWVRNXSANDUDAR-HNNXBMFYSA-N	296.798	2.579	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)cc3F)C[C@@H]2C1	1775980239	VULNUKOBZJVGHD-PTEHBNRSSA-N	269.747	2.682	0	50	CFAA	
c1ccc(-n2nccn2)c(NCc2cnc(C3CC3)o2)c1	1207582050	SZHRSLBLEDBPAQ-UHFFFAOYSA-N	281.319	2.745	0	50	CFAA	
C[C@@H](N)c1ccc(NC(=O)c2cc(C3CC3)nn2C)cc1	911846331	NFTNUWCEVJWAMU-SNVBAGLBSA-N	284.363	2.570	0	50	CFAA	
O=C(O)c1sccc1CN1CCC(c2cn[nH]c2)CC1	833347850	VTHWXLBDGUIRHK-UHFFFAOYSA-N	291.376	2.549	0	50	CFAA	
Cc1nc(CNc2ncnc3c2cnn3C(C)(C)C)[nH]c1C	1120873016	BFJSUCLJLPOYKQ-UHFFFAOYSA-N	299.382	2.533	0	50	CFAA	
CC(=O)N1CCC[C@@H](c2nc(C3CCCCC3)no2)C1	109528815	RDMDFENGSLPHEU-CYBMUJFWSA-N	277.368	2.843	0	50	CFAA	
CC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1	103832	GHGLCHCHFLVQQJ-IINYFYTJSA-N	288.347	2.656	0	50	CFAA	
CC(C)C[C@@H]1C[C@@](C)(c2csc(N)n2)OC1=O	181070	CEAWFPSZNRQZTF-PELKAZGASA-N	254.355	2.550	0	50	CFAA	
OC1CCN(Cc2cccc(C(F)(F)F)c2)CC1	236883	KBEIGZLLGAEFNB-UHFFFAOYSA-N	259.271	2.662	0	50	CFAA	
CCOc1ccc(NS(=O)(=O)c2cccs2)cc1	241790	NPCUFMARANRVLV-UHFFFAOYSA-N	283.374	2.948	0	50	CFAA	
CC(C)NC[C@H](O)COc1ccc(C(C)(C)C)cc1	246837	BJRJHSIVXVLLHI-AWEZNQCLSA-N	265.397	2.722	0	50	CFAA	
O=C(CC(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1	264472	WOQBMUQZUJEXTD-UHFFFAOYSA-N	283.283	2.596	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Cc1ccc(F)cc1	304052	CYKXEAPECUGLEE-UHFFFAOYSA-N	287.290	2.794	0	50	CFAA	biogenic
O=C(N1CCOCC1)C1(c2ccccc2)CCCCC1	455013	GWDYFJBPEYVGNT-UHFFFAOYSA-N	273.376	2.747	0	50	CFAA	
CC(=O)c1ccccc1NS(=O)(=O)c1cccs1	1054172	SRNYRXCJVPQCIB-UHFFFAOYSA-N	281.358	2.752	0	50	CFAA	
O=C(O[C@@H]1CCOC1=O)C(c1ccccc1)c1ccccc1	3318943	AGUQXUUNUNQRNC-OAHLLOKOSA-N	296.322	2.677	0	50	CFAA	
O=C(O)c1scc(Br)c1Br	4109049	VMFBMYZXQCTXAV-UHFFFAOYSA-N	285.944	2.971	0	50	CFAA	in-vitro
Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1C	6746365	KZMDSTWWYOTSQT-GFCCVEGCSA-N	286.331	2.653	0	50	CFAA	
CCCCN(Cc1ccco1)C(=O)c1n[nH]c2c1CCC2	55326788	IVARUJZLZJRYNF-UHFFFAOYSA-N	287.363	2.934	0	50	CFAA	
CO[C@H](C)c1ccc(-c2cnc3[nH]nnc3c2)cc1	1506421577	QSMKWQDXLSCXGP-SECBINFHSA-N	254.293	2.727	0	50	CFAA	
CCOC(=O)c1cc(Br)c(C)cc1N	143552328	LPCBLZKMMDIBIL-UHFFFAOYSA-N	258.115	2.516	0	50	CFAA	
Cc1ccc(-c2ccnn2C)cc1NC(=O)[C@H]1CCCOC1	252490314	KPDQABDKMPIFCK-AWEZNQCLSA-N	299.374	2.761	0	50	CFAA	
C[C@@H]1N(C(=O)c2cc(C3CC3)on2)CCC12CCOCC2	252536894	JSOFHWDLQRPNFF-NSHDSACASA-N	290.363	2.583	0	50	CFAA	
Cc1cc(=O)[nH]c2ccc(-c3ccccc3CO)cc12	67489522	YVQNRSWKIAEHMX-UHFFFAOYSA-N	265.312	2.996	0	50	CFAA	
CC/C=C(\C)CN1CCC[C@H](CCNC(C)=O)C1	67754803	RLKJTWOUNDOAFN-MRHLJLSQSA-N	252.402	2.581	0	50	CFAA	
Cc1ccc(-c2nccn2CC[C@@H]2CCCN2C)o1	67785949	DSYONZZXIQDFQU-ZDUSSCGKSA-N	259.353	2.936	0	50	CFAA	
Cc1cc(C(=O)N2CCc3ccncc32)nn1[C@H](C)C1CC1	329400782	BFMCCLFXTZIDOW-GFCCVEGCSA-N	296.374	2.760	0	50	CFAA	
COc1cccc([C@H]2OC(=O)c3ccccc3[C@@H]2C(=O)O)c1	166334	HCMLUJXUFZVVMR-LSDHHAIUSA-N	298.294	2.775	0	50	CFAA	
COc1ccccc1Nc1nc(N)c2ccccc2n1	383033	MRIIFTVIMOYXME-UHFFFAOYSA-N	266.304	2.964	0	50	CFAA	
CO/C=C(/C)C(=O)Oc1ccc(Br)cc1C=O	334617	QNCJSJWMONHYRE-FPLPWBNLSA-N	299.120	2.717	0	50	CFAA	
CC(C)c1noc(CN2CC3(CCC3)[C@@H]2[C@@H]2CCCO2)n1	368233280	XENVQHGRRUYLCX-JSGCOSHPSA-N	291.395	2.727	0	50	CFAA	
CN(Cc1nc(-c2ccncc2)no1)Cc1cccs1	77554260	RXRHPPVUIFCOAX-UHFFFAOYSA-N	286.360	2.825	0	50	CFAA	
COc1cc(C(=O)NCC(C)(C)SC)ccc1F	158417940	QKZIEYVZBSGXCU-UHFFFAOYSA-N	271.357	2.706	0	50	CFAA	
C[C@@H](NC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1)C1CC1	174954424	LJIYSLZPUKGJPK-WBMJQRKESA-N	290.382	2.705	0	50	CFAA	
CC(C)c1[nH]ccc1C(=O)N[C@H](C)C1CCOCC1	286642844	BOIGWZDGRGLBCL-LLVKDONJSA-N	264.369	2.683	0	50	CFAA	
CC(C)(Br)C(=O)N1CCc2ccccc2C1	41699029	CPZCRUOTCBYSED-UHFFFAOYSA-N	282.181	2.745	0	50	CFAA	
C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	239105295	IEJVYXHPPDDFNG-XBFCOCLRSA-N	257.333	2.608	0	50	CFAA	
COC(=O)c1cc(F)cc(Br)c1F	95917657	LDPLGGXRWAKNHS-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	
CCCc1cc(C(=O)N[C@@H](c2ncccc2C)C2CC2)[nH]n1	97474891	XTFAYJASINMXNQ-MRXNPFEDSA-N	298.390	2.947	0	50	CFAA	
C[C@@H]1CN(C(=O)Cc2ccccc2)CC[C@@]1(O)C1CCC1	91468466	SXKWHIVDGPGGHM-KDOFPFPSSA-N	287.403	2.629	0	50	CFAA	
Cc1nccn1[C@H](C)c1ncnn1C1Cc2ccccc2C1	91643730	MIBWSEJHEFXQCW-GFCCVEGCSA-N	293.374	2.732	0	50	CFAA	
COCC[C@H]1CCCN(CC(=O)Nc2cccc(C)c2)C1	244899631	ZNAVULQWFKIUIJ-OAHLLOKOSA-N	290.407	2.682	0	50	CFAA	
CCN(Cc1noc(C2CCC2)n1)C[C@@H]1CCCN1CC	244831518	UFESQIZANILEAD-AWEZNQCLSA-N	292.427	2.643	0	50	CFAA	
c1coc(-c2nc(CN3CCOc4ccccc4C3)no2)c1	244659777	HIMONWUPQLNBIK-UHFFFAOYSA-N	297.314	2.724	0	50	CFAA	
C[C@H](CNC(=O)N1CCSC(C)(C)C1)c1nccs1	184267363	XAHJHIVCZQMJMN-SNVBAGLBSA-N	299.465	2.784	0	50	CFAA	
Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1sc(C)nc1C)C2	299746447	XLDRHMPDIQKJLF-JTQLQIEISA-N	290.392	2.535	0	50	CFAA	
C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]1(O)C(F)(F)F	261507153	FZLCNFZIWRHNEN-BXKDBHETSA-N	297.317	2.947	0	50	CFAA	
Cn1nc(-c2nc([C@@H]3CCOC3(C)C)no2)cc1C(F)F	1875272486	KKXIKFNUXMSOHW-ZETCQYMHSA-N	298.293	2.690	0	50	CFAA	
C[C@H]1N(Cc2cc(O)nc(O)n2)c2ccccc2C1(C)C	1875267302	HTSBIKJZURIMLY-SNVBAGLBSA-N	285.347	2.574	0	50	CFAA	
FC(F)(F)c1nc(N2CC[C@H]3CCC[C@@H]32)c2nc[nH]c2n1	1875288253	UDBZSPYOKCGTDO-SFYZADRCSA-N	297.284	2.751	0	50	CFAA	
C=CC(=O)N[C@@H]1CCCC[C@@H]1Oc1cccc(C)c1	1875366408	HJVYJPGIICTQIS-CABCVRRESA-N	259.349	2.987	0	50	CFAA	
CCSc1ccccc1NC(=O)CCCn1cncn1	952974899	JOPNZDYLSXAWRQ-UHFFFAOYSA-N	290.392	2.809	0	50	CFAA	
O=S1CCC(Nc2cccc(-c3ccon3)c2)CC1	897386689	BJMZAZFMAPGDOY-UHFFFAOYSA-N	276.361	2.665	0	50	CFAA	
CCCCC1CCC(C(=O)N2CCN(C)CC2)CC1	16391739	PUUQNIHYXXAHMX-UHFFFAOYSA-N	266.429	2.757	0	50	CFAA	
Cn1nc2c(c1/C=C/c1nc3ccccc3o1)COCC2	899337292	DTJMSXQSIHVIRE-VOTSOKGWSA-N	281.315	2.804	0	50	CFAA	
CN1CCCN(Cc2ccc3ccccc3c2)CC1	19537205	LBYSAHLSOCYWOF-UHFFFAOYSA-N	254.377	2.977	0	50	CFAA	
CC[C@H]1OCCC[C@H]1C(=O)Nc1ccc(OC)nc1C	277697562	QYXJAHOFVUANAP-DGCLKSJQSA-N	278.352	2.542	0	50	CFAA	
COc1ccc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)cn1	281351828	UFACFVJITDCZEX-BZUAXINKSA-N	290.407	2.606	0	50	CFAA	
CCc1ccc([C@@H]2CCN(C(=O)Cc3cncn3C)C2)cc1	554154711	ALMZTLZQWHPMCG-MRXNPFEDSA-N	297.402	2.541	0	50	CFAA	
CCOC[C@H](O)COc1ccc(Cl)c2cccnc12	193823059	VVQHTIFJIZJRTI-JTQLQIEISA-N	281.739	2.664	0	50	CFAA	
CCN1CCC[C@@H](NC(=O)c2cc(-c3ccccc3)no2)C1	194658330	LWMREIMCXIFTJE-CQSZACIVSA-N	299.374	2.556	0	50	CFAA	
CCN1CCC[C@H]1CNc1cc(C(C)C)nc(C)n1	67754637	GZPLUOMTGHNIJB-ZDUSSCGKSA-N	262.401	2.805	0	50	CFAA	
CCc1cccc(CN2CCC[C@@](O)(C3CC3)C2)c1	661632132	NURFSCHMWPNQKL-KRWDZBQOSA-N	259.393	2.986	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1CCC[C@H]2C[C@H]21	672628440	ZXNUQOFEAKRULM-GOEBONIOSA-N	296.374	2.948	0	50	CFAA	
C=CC(=O)N(CCCC)[C@@H]1CCc2ncsc2C1	1336702627	QYVJXCZHLQAQNC-LLVKDONJSA-N	264.394	2.815	0	50	CFAA	
c1coc(CN2CCC(NCCC[C@@H]3CCOC3)CC2)c1	1529125993	JJEFGCNNKNFZQX-OAHLLOKOSA-N	292.423	2.650	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCc1ccccc1	250823998	VIKGAMUBVNONOP-OAGGEKHMSA-N	273.376	2.947	0	50	CFAA	
C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O	11768181	BXNKEEOBUHXACZ-LURJTMIESA-N	285.225	2.534	0	50	CFAA	
O=Cc1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1	5063429	NQLQDBOYHJQJDY-UHFFFAOYSA-N	291.253	2.795	0	50	CFAA	
c1cn(CC[C@H]2CCCCN2Cc2n[nH]c3c2CCC3)cn1	19792495	HLAANPUVHKRVHS-CQSZACIVSA-N	299.422	2.540	0	50	CFAA	
O=C(O)/C=C/c1cc(I)ccc1F	2546561	LAHXKRBJIXBSMH-DAFODLJHSA-N	292.047	2.528	0	50	CFAA	
Cc1cccc(C)c1OC[C@@H](C)n1cnc2cc[nH]c2c1=O	1857702059	XZTLEXDFERPMOK-CYBMUJFWSA-N	297.358	2.981	0	50	CFAA	
O=C(CNC(=O)c1ccccc1Cl)c1ccccc1	299438	NTIXAROVDYZUSJ-UHFFFAOYSA-N	273.719	2.953	0	50	CFAA	
COc1ccccc1N1CC(=O)Nc2ccccc21	259491230	ZXZSAMOKZXCADY-UHFFFAOYSA-N	254.289	2.785	0	50	CFAA	
CCOC(=O)C1CCN(C/C=C/c2ccccc2)CC1	215773	PFUUDRIERFHNOV-RMKNXTFCSA-N	273.376	2.975	0	50	CFAA	
CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1	201499	KZKLROGMZCYKOP-UONOGXRCSA-N	275.348	2.931	0	50	CFAA	
O=C(O)Cc1cccc(NC(=O)CC2CC(F)(F)C2)c1	668278391	CXOFBTAGHBHZID-UHFFFAOYSA-N	283.274	2.688	0	50	CFAA	
O=C(Nc1cnn2cccnc12)[C@@H]1CC[C@H]1c1ccccc1	2325818710	SVDQYJNJRHASOR-UONOGXRCSA-N	292.342	2.862	0	50	CFAA	
CCn1ncc2c1CCC[C@@H]2N[C@H](C)Cc1ccccn1	925887163	UAKVIYSMYUIGMO-CJNGLKHVSA-N	284.407	2.896	0	50	CFAA	
COc1ccc(-n2nc3cc(C)c(NC(C)=O)cc3n2)cc1	170232	IATFJLQWWAEOEA-UHFFFAOYSA-N	296.330	2.696	0	50	CFAA	
COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F	203693	QXQSTMROBLUVFP-UHFFFAOYSA-N	278.230	2.957	0	50	CFAA	
CCCN(CCO)Cc1ccc(Br)s1	217981	UCXIMXZLKKUVOQ-UHFFFAOYSA-N	278.215	2.715	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)Nc1cccnc1	273375	RMBRKIYYCCZRSN-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
Cc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(C)cc32)cc1	316892	MZFGKOQKVVVVPF-SFHVURJKSA-N	295.338	2.716	0	50	CFAA	
Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)o1	509995	HQOQLZZLEMCUSZ-UHFFFAOYSA-N	274.198	2.550	0	50	CFAA	
CCCOc1ccc(C(=O)NCc2cccnc2)cc1	2750113	RDTGBOGQVFYUDK-UHFFFAOYSA-N	270.332	2.800	0	50	CFAA	
COc1ccc(-c2cc(C(=O)NCc3ccco3)no2)cc1	3907809	DAFPNUPRZZGKCM-UHFFFAOYSA-N	298.298	2.873	0	50	CFAA	
Cc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21	4121558	DELLJGWKPIPZLU-UHFFFAOYSA-N	296.326	2.932	0	50	CFAA	
CC1(C)C[C@@]2(C)OC(=O)N(N)[C@]2(C)c2ccccc21	1430475	ALZBBOODPCGPGA-HUUCEWRRSA-N	260.337	2.668	0	50	CFAA	
COC(=O)c1sc(NC(=O)c2cc(C)oc2C)nc1C	4749312	UFXYHQVNAMMXPI-UHFFFAOYSA-N	294.332	2.700	0	50	CFAA	
Nc1nc(/C=C/c2ccccc2)nc(-c2ccccc2O)n1	4996874	OLJQLOAOEAIODW-ZHACJKMWSA-N	290.326	2.997	0	50	CFAA	
COc1ccc(CN2C(S)=NC(C)(C)C[C@]2(C)O)cc1	8686591	NZVULEVKYPXEPE-HNNXBMFYSA-N	294.420	2.674	0	50	CFAA	
CCOc1ccccc1C(=O)Nc1ccccc1C(=O)NC	8723019	WLDAMPLCEFKQDB-UHFFFAOYSA-N	298.342	2.697	0	50	CFAA	
Cc1cccc(OCCn2c(CCO)nc3ccccc32)c1	8786104	YBROLLCRVCPEDF-UHFFFAOYSA-N	296.370	2.959	0	50	CFAA	
c1ccc(CN2CCC(Nc3ncccn3)CC2)cc1	21061162	OATGOOHGVPUVME-UHFFFAOYSA-N	268.364	2.553	0	50	CFAA	
CCCN1CCC(N[C@@H](c2nccn2C)C(C)C)CC1	65430724	PHRBFNYZRWGUOW-OAHLLOKOSA-N	278.444	2.581	0	50	CFAA	
CC[C@H](c1ccc(OC)cc1)N(C)C(=O)c1ccnc(N)c1	67649448	QIJFELMBSUKOPZ-OAHLLOKOSA-N	299.374	2.896	0	50	CFAA	
CC(=O)Nc1cccc(-c2nc(N(C)C)nc(C)c2C)c1	65466193	VXFHQEWDQXARJT-UHFFFAOYSA-N	284.363	2.785	0	50	CFAA	
C[C@@H]1[C@@H]2CCCN2CCN1Cc1cc(F)ccc1F	22078400	HJBQVDKHMZTIHJ-ABAIWWIYSA-N	266.335	2.633	0	50	CFAA	
Cc1ccccc1NC(=O)C[C@H](C)Nc1cnn(C)c1	127402286	NTCWVYDZBOHPDO-LBPRGKRZSA-N	272.352	2.558	0	50	CFAA	
CCn1ncc(/C=C2/SC(=S)N=C2O)c1C	1019145	JHFHNTHPLINCJF-XBXARRHUSA-N	253.352	2.541	0	50	CFAA	
CCn1cnc2c(N3C[C@H]4CCCCC[C@@H]43)ncnc21	253393245	KANRRKFUGYZILY-NEPJUHHUSA-N	271.368	2.615	0	50	CFAA	
O=C([C@H]1CCCO1)N1CC[C@@](F)(c2cc(F)cc(F)c2)C1	253416371	NBYOZGRALSYNOJ-HIFRSBDPSA-N	299.292	2.541	0	50	CFAA	
c1cc2c(cc1-c1noc([C@H]3CCCO3)n1)CCO2	154752454	OHYDBFCJVWDMQJ-GFCCVEGCSA-N	258.277	2.523	0	50	CFAA	
Cc1cccnc1CN1CCC(O)(c2ccccc2)CC1	185527312	GZBQTUGKGODOBH-UHFFFAOYSA-N	282.387	2.874	0	50	CFAA	
CCN1CCCC[C@H]1C(=O)N1CCC2(CCC2)CC1	367427278	XVMNICZVGWKCFK-AWEZNQCLSA-N	264.413	2.654	0	50	CFAA	
CCCn1cc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c(C)n1	71551673	XPLCYEUDWYLZRY-OKILXGFUSA-N	273.380	2.640	0	50	CFAA	
O=C(O)[C@H]1CCCN1C(=O)/C=C/c1cc2ccccc2o1	238076865	MJPZNBAZZRZZLA-SBDDDAINSA-N	285.299	2.522	0	50	CFAA	
Cc1cnc(N2CC[C@@H](C3CCOCC3)C2)s1	335878049	MICXUBLXZDZRNJ-GFCCVEGCSA-N	252.383	2.704	0	50	CFAA	
Cc1ncncc1C(=O)N[C@H]1CC(C)(C)Oc2ccccc21	121897694	DMFZTUPQASWJCE-AWEZNQCLSA-N	297.358	2.817	0	50	CFAA	
Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)nn1	32537208	LOXFNBISXWCFEF-UHFFFAOYSA-N	282.347	2.524	0	50	CFAA	
CCc1ccc(CN2CCC(Cc3nc(C)no3)CC2)o1	215434726	HIUPXQIAJCMGOL-UHFFFAOYSA-N	289.379	2.988	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@H](n3cc(C)cn3)C2)c(C)c1	290326873	BFGXIKARMCTPNI-AWEZNQCLSA-N	299.374	2.596	0	50	CFAA	
O=c1ccccn1/C(=C\C(F)(F)F)C(F)(F)F	44628635	JDVKGTSOVMEYJE-WAYWQWQTSA-N	257.133	2.814	0	50	CFAA	
CCn1nc(C)c(NC(=O)N[C@H](C)c2ccccn2)c1C	179524637	OFVSVVUEXMEWMU-SNVBAGLBSA-N	287.367	2.798	0	50	CFAA	
Cc1cc(CN2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)on1	178910789	NJAQVSJMWXPKJU-IAQYHMDHSA-N	294.301	2.569	0	50	CFAA	
CN(C)Cc1csc(CN2CCC[C@@H](N(C)C)CC2)c1	97831172	WAEKZAIDHILBQU-OAHLLOKOSA-N	295.496	2.726	0	50	CFAA	
CCCCSc1nc(N)cc(NCc2cc(C)[nH]n2)n1	95371976	MIZLXRPRCNUDHB-UHFFFAOYSA-N	292.412	2.595	0	50	CFAA	
CC(=O)c1c(-c2cccc(-c3ccnn3C)c2)cnn1C	426538062	HNDFREZDLXIDAX-UHFFFAOYSA-N	280.331	2.690	0	50	CFAA	
CO[C@H](C)c1cccc(-c2nccnc2N(C)C)c1	97797570	JCVWFLIQQYEBFA-LLVKDONJSA-N	257.337	2.917	0	50	CFAA	
CSc1cccc(N2CCN(CCCCCO)CC2)c1	96026771	LGDFYVBPWQWOFI-UHFFFAOYSA-N	294.464	2.693	0	50	CFAA	
OCCO[C@]12c3ccccc3[C@H]3[C@@H](c4ccccc41)[C@@H]32	254490552	WVGQHVSFMUPXTN-KNCDZKKRSA-N	264.324	2.763	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2c(C)nn(C)c2C(=O)O)c1	534658852	JOMGSOKJSSVTSF-JTQLQIEISA-N	274.320	2.801	0	50	CFAA	
CCCCNC(=O)N1CCCN(c2ccc(F)cc2)CC1	368758181	AFSZVEXERPBQQM-UHFFFAOYSA-N	293.386	2.848	0	50	CFAA	
CCS[C@H](C)C(=O)NCc1nc2c(C)cccc2[nH]1	299782032	VDLCBGWRRSBFAJ-SNVBAGLBSA-N	277.393	2.629	0	50	CFAA	
Cc1cc(C)nc(C2CN(c3cc(C(C)C)ncn3)C2)n1	585134796	KHAMXZXUYVAXSQ-UHFFFAOYSA-N	283.379	2.611	0	50	CFAA	
O=C1NC(=O)[C@H](Cc2ccc(O)c3ccsc23)S1	498049198	BKFYILSMFALMFP-VIFPVBQESA-N	279.342	2.501	0	50	CFAA	
CC1=NO[C@](C)(c2nc(CC(C)C)nn2-c2cccnc2)C1	952971126	IQBJSTUOIMCWEL-INIZCTEOSA-N	299.378	2.872	0	50	CFAA	
Cc1cnc(CN(C)[C@H](c2ccccn2)C2CC2)[nH]1	952986728	KAYRHAPNBUJSEJ-HNNXBMFYSA-N	256.353	2.696	0	50	CFAA	
Cc1nc2c(c(NCc3n[nH]c(C)c3C)n1)CCCC2	1775277643	ITZDSRIVVDXYKH-UHFFFAOYSA-N	271.368	2.616	0	50	CFAA	
O=C(Nc1ncc(Oc2ccccc2)cn1)[C@H]1CCCCO1	1775993023	YNHKPYFJMYMAMW-CQSZACIVSA-N	299.330	2.777	0	50	CFAA	
OC[C@@H]1COc2ccccc2[C@@H]1NC1CC2(CCC2)C1	897948586	NOOSEZSPEZGNNS-MLGOLLRUSA-N	273.376	2.651	0	50	CFAA	
CCN(CC)CCN(C)[C@H]1CCc2ccccc2C1	19636256	FQAQNGDPCOZTTN-KRWDZBQOSA-N	260.425	2.818	0	50	CFAA	
C[C@H](c1ccc(Br)cc1)N1CC[C@H](C(=O)O)C1	86789480	JQBINRDEWLEBLD-KOLCDFICSA-N	298.180	2.917	0	50	CFAA	
CO[C@@]1(C)CCCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1	279602600	BGWDKPPBYKYZSQ-BZNIZROVSA-N	293.411	2.548	0	50	CFAA	
NC(=O)c1cnccc1N1CCC(c2ccccc2)CC1	302038966	QOLMROVANUUGMQ-UHFFFAOYSA-N	281.359	2.565	0	50	CFAA	
CN(C)C(=O)C[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C	408519355	JQCZZJZGWHHQGA-NWDGAFQWSA-N	284.400	2.548	0	50	CFAA	
CC(C)c1nc(C(=O)N2CCC([C@@H](C)CO)CC2)cs1	652862094	YNFZIPGGYSDVBF-NSHDSACASA-N	296.436	2.747	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1cnn(C(C)C)c1	1506400100	TXDPPGWTLPEJEA-UHFFFAOYSA-N	262.313	2.575	0	50	CFAA	
C/C(=C/C(=O)NCc1ccc(Cl)cc1Cl)C(=O)O	373872	HPPSJYYRDLECCN-DAXSKMNVSA-N	288.130	2.641	0	50	CFAA	
Cc1cscc1NC(=O)c1ccc(S(C)(=O)=O)cc1	154546058	FAVPXTGLEADYIV-UHFFFAOYSA-N	295.385	2.712	0	50	CFAA	
CC(C)c1nnc(CN2CCOC[C@H]2CC2CCC2)o1	559466727	FSWLIBVKGRKITD-CYBMUJFWSA-N	279.384	2.584	0	50	CFAA	
C[C@H](NC/C=C/C(=O)O)c1ccccc1C(F)(F)F	1616036539	XJBRRMDCCJKIKM-IYNCYZAOSA-N	273.254	2.997	0	50	CFAA	
CCN(Cc1cnc(C(=O)O)cn1)CC1CCCCC1	1772701672	NOWZNPCHDCUFHN-UHFFFAOYSA-N	277.368	2.577	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)NCc1ccccc1F	5630880	KGYGFTSDQSUAIB-LBPRGKRZSA-N	273.307	2.909	0	50	CFAA	
C[C@@H](NC(=O)c1c(F)cccc1F)c1ccncc1	12383957	KVTQLUXLOACLHM-SECBINFHSA-N	262.259	2.851	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	17026472	ICPDPJXSYVIDQK-BETUJISGSA-N	297.420	2.670	0	50	CFAA	
O=Cc1cn[nH]c1-c1ccc(Br)cc1	18161766	TZBVFXKYORIJSU-UHFFFAOYSA-N	251.083	2.652	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1	156973753	SFRVWLRUQWXEPE-NWANDNLSSA-N	287.359	2.839	0	50	CFAA	
COC(=O)c1ccc(COc2ccc(C=O)cc2)cc1	447268	QCMBUFDXULESGG-UHFFFAOYSA-N	270.284	2.865	0	50	CFAA	in-vitro
CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1ccco1	11636960	OIAXSGSUGBVYLF-OAHLLOKOSA-N	289.331	2.762	0	50	CFAA	
CC1=C(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)CCCO1	583614713	LGPFKJYQHQLQGJ-XHSDSOJGSA-N	293.407	2.613	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(Cc1noc(-c3ccccc3)n1)C2	1772818675	JJBYUZDGKKNNSP-CJNGLKHVSA-N	269.348	2.969	0	50	CFAA	
C=CC(=O)N(CC)CC(=O)N1CCC2(CCCCC2)CC1	900506643	ZOPPHJJQNLWXSC-UHFFFAOYSA-N	292.423	2.594	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2Cc1ccc2c(c1)CCC2	115952845	ADROEXBVCSYDJA-BZUAXINKSA-N	271.360	2.613	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1	6699238	XMIWJPZXHPVJCR-DGCLKSJQSA-N	253.367	2.544	0	50	CFAA	
O=C(O)C1CCC(Nc2ccncc2Cl)CC1	263558714	PWNRREDLLJPVAW-UHFFFAOYSA-N	254.717	2.790	0	50	CFAA	
CNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1	41344	CMRBLDPBJXLCFS-UHFFFAOYSA-N	271.345	2.755	0	50	CFAA	
Cc1cnnc(-c2ccc(-n3cccn3)cc2)c1C	2100537620	RZRNCOYWTNKFNX-UHFFFAOYSA-N	250.305	2.946	0	50	CFAA	
O[C@@H](CN1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1)c1cccc(F)c1	2325818424	VNSLFSZSZSPSEF-GMKCAIKYSA-N	275.367	2.837	0	50	CFAA	
CCNC(=S)N1CCN(c2cc(Cl)ccc2C)CC1	315115	LQLXEKFNCFSJJQ-UHFFFAOYSA-N	297.855	2.665	0	50	CFAA	
COc1cc(C)c(CN2CCCC[C@H]2CO)cc1C	215029	KDZAROCPKYHUQS-HNNXBMFYSA-N	263.381	2.659	0	50	CFAA	
O=C(COc1ccc(Cl)cc1Cl)N1CCCC1	238125	ZLDVPCNAWJWLJX-UHFFFAOYSA-N	274.147	2.995	0	50	CFAA	
Cc1ccc(SCC(=O)NCc2ccco2)cc1	328824	ODBLFDRRJSJZSB-UHFFFAOYSA-N	261.346	2.997	0	50	CFAA	
COc1ccccc1C(=O)OCC(=O)c1ccccc1	443221	WXUFROANBUQFSP-UHFFFAOYSA-N	270.284	2.735	0	50	CFAA	
O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1	1068563	NNHBHBHICWBVRN-UHFFFAOYSA-N	272.732	2.702	0	50	CFAA	
O=C1NCCC[C@]12CCCN2Cc1c(F)cccc1Cl	2356146926	AISIYBNAMJDCGQ-HNNXBMFYSA-N	296.773	2.724	0	50	CFAA	
CC(=O)N1N=C(c2cccc(O)c2)C[C@H]1c1ccco1	6697972	CSPBECMVUQRCOY-AWEZNQCLSA-N	270.288	2.683	0	50	CFAA	
Cc1nc(-c2noc(-c3nc(C)c(C)nc3C)n2)cs1	351232340	ROOMNWCSQSCPQV-UHFFFAOYSA-N	287.348	2.884	0	50	CFAA	
CCC(CC)n1nc(C)cc1NC(=O)[C@@H]1CCCO1	55253144	RGSYFUCGKALDAS-LBPRGKRZSA-N	265.357	2.670	0	50	CFAA	
CCN(CCO)C(=O)c1c2c(nc3ccccc13)CCCC2	22064759	UGVXKEIBXFWKMM-UHFFFAOYSA-N	298.386	2.568	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)CC(=O)NCC1CCCCC1	1506422051	NVWJYCCIQMXDEK-MRXNPFEDSA-N	296.455	2.574	0	50	CFAA	
Cc1nc2ccccc2n1CCC(=O)Nc1ccccn1	20363437	OSFWKUCIKJBMTK-UHFFFAOYSA-N	280.331	2.769	0	50	CFAA	
CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21	117462267	DTPDTZKIIYSQPO-UHFFFAOYSA-N	267.716	2.632	0	50	CFAA	
O[C@H](CN1CCO[C@H]2CCCC[C@H]21)c1ccc(F)cc1F	252498078	ODVHXKYCEOLWNT-OAGGEKHMSA-N	297.345	2.642	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCCO2)NC1CCCCC1	375516	SZYOOVNTPYBCFG-UHFFFAOYSA-N	276.336	2.912	0	50	CFAA	
CC(=O)c1ccc(-c2ccnc3c2ccn3C)nc1	72170565	YUKHYBLAVQGLMM-UHFFFAOYSA-N	251.289	2.838	0	50	CFAA	
CCn1nccc1/C=C/c1nc2ccc(C(=O)O)cc2o1	439278074	TWERHZXCQCYWNY-GQCTYLIASA-N	283.287	2.913	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)c1ccc(C(F)(F)F)cc1	127684872	KTCRGDWRKGDRBA-LBPRGKRZSA-N	286.297	2.529	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)[C@H]2CCC[C@H](O)C2)s1	218825825	YPUVYDOSXZLHJV-RYUDHWBXSA-N	296.436	2.571	0	50	CFAA	
COc1cccc([C@H]2C[C@@H](O)CN2Cc2cccnc2C)c1	337391128	HBUTXTIQKAKHFO-SJLPKXTDSA-N	298.386	2.707	0	50	CFAA	
C[C@@H]1C[C@H]1c1ccc(CN(C2CC2)[C@H]2CCOC2=O)o1	242196957	XGLRCNQYWHADHP-HONMWMINSA-N	275.348	2.683	0	50	CFAA	
O=C([C@H]1CC12CC2)N(Cc1ccc(O)cc1)C1CC1	215365310	PWDVBOHIKMDXOF-CQSZACIVSA-N	257.333	2.683	0	50	CFAA	
c1nc(CN2CCCC[C@H]2CCN2CCCC2)cs1	72428016	TYEWBIPWZRORNZ-HNNXBMFYSA-N	279.453	2.984	0	50	CFAA	
CC[C@H](CNC(=O)c1cccc(CCC(C)(C)O)c1)OC	72434874	PFDMDGAYHNXZHO-OAHLLOKOSA-N	293.407	2.545	0	50	CFAA	
COC(=O)[C@H](CC(C)C)N(C)C(=O)c1ccoc1C1CC1	293664580	LRZLUNMVUJWJOQ-ZDUSSCGKSA-N	293.363	2.817	0	50	CFAA	
CN(CC[C@H]1CCCCO1)C(=O)c1cc(Cl)c[nH]1	426404207	HXAPXKFMFIDKRP-LLVKDONJSA-N	270.760	2.699	0	50	CFAA	
CCOC(Cc1c(Cl)ncnc1Cl)OCC	95868296	NXUNPWLNJCHHHM-UHFFFAOYSA-N	265.140	2.725	0	50	CFAA	
COC(=O)c1ccnc(C(F)(F)F)c1Br	238410926	MCIKWYQIUBAZBR-UHFFFAOYSA-N	284.031	2.650	0	50	CFAA	
CC(C)[C@@H]1C=CCN1C(=O)c1ccc(CN2CCCC2)o1	97785081	IZXHTUBXPYHIOX-HNNXBMFYSA-N	288.391	2.912	0	50	CFAA	
COc1ccccc1OCCCN(C)C(=O)[C@@H]1CC12CC2	97797356	HHVUZYYGQXTMMH-ZDUSSCGKSA-N	289.375	2.723	0	50	CFAA	
c1cncc(CNc2nnc(CC3CCCC3)o2)c1	181972766	MAMWZGNNZBIVCS-UHFFFAOYSA-N	258.325	2.809	0	50	CFAA	
CCc1nc(CN2CCCC[C@H]2CCc2ccccn2)n[nH]1	244678856	ILMIZPXHHBJKRT-HNNXBMFYSA-N	299.422	2.749	0	50	CFAA	
O=C(CCc1ccco1)Nc1ncn(C2CCCCC2)n1	182706389	RKYHVGJNWDLXHV-UHFFFAOYSA-N	288.351	2.948	0	50	CFAA	
Cc1ccc2nc(CN(C)CC3(C)COC3)[nH]c2c1C	252499183	RWTFGSVZCLFYLR-UHFFFAOYSA-N	273.380	2.648	0	50	CFAA	
O=C(NCC1(Cn2ccnc2)CC1)[C@@H]1CCc2ccccc21	534590920	MQTXQPUGLQWREO-MRXNPFEDSA-N	295.386	2.510	0	50	CFAA	
CC[C@H](NS(=O)(=O)CC1CCCC1)c1cc(C)ccn1	534652426	DXPSPLDEGWRWGD-AWEZNQCLSA-N	296.436	2.951	0	50	CFAA	
COC(=O)/C=C/c1ccc(OC)cc1Br	379924074	SUGTXMWSMQOCAA-GQCTYLIASA-N	271.110	2.644	0	50	CFAA	
Fc1ccc(-n2cc(CN3CC[C@H]3C(F)F)cn2)cc1	585135868	GTPIUPLLOQVHFL-ZDUSSCGKSA-N	281.281	2.851	0	50	CFAA	
CCCn1cnnc1CN(C)c1nc2ccccc2s1	670473109	DPQSCZLHTSLCGW-UHFFFAOYSA-N	287.392	2.934	0	50	CFAA	
CC(C)(C)OC(=O)NCc1c(F)cnc2[nH]ccc12	66054267	ILNJJLYIJFAGBI-UHFFFAOYSA-N	265.288	2.727	0	50	CFAA	in-vitro
O=C(Nc1cnc(Cl)c(F)c1)NC1CC2(CC2)C1	1875297029	ZVGRSRLVRXAMDB-UHFFFAOYSA-N	269.707	2.938	0	50	CFAA	
Cc1n[nH]cc1C1CCN(c2cccc([C@@H](C)O)n2)CC1	893734013	DBKANEFNWYEFFL-GFCCVEGCSA-N	286.379	2.550	0	50	CFAA	
CCN1C[C@](C)(CSc2ncccc2Cl)C1=O	1775990690	GUUWEOCNPZAPJM-GFCCVEGCSA-N	270.785	2.696	0	50	CFAA	
c1c(C2CCCCC2)noc1CN1C[C@H]2CCN[C@H]2C1	1565525351	OQGBCRYWRLVNOY-CJNGLKHVSA-N	275.396	2.516	0	50	CFAA	
COc1ccc2c(c1)[C@@H](NC[C@@H](C)O)CCCS2	187671104	CDVPAINYIACNDN-MFKMUULPSA-N	267.394	2.593	0	50	CFAA	
Clc1cnc(N2CCc3sccc3C2)nc1	225448468	JJPTTZUMZNHQTK-UHFFFAOYSA-N	251.742	2.754	0	50	CFAA	
FC(F)(F)c1ccc(N[C@H]2CCc3[nH]ncc3C2)nc1	225589541	NWKHXZLLBYQBHA-JTQLQIEISA-N	282.269	2.793	0	50	CFAA	
CC(C)(C)OC(=O)[C@H]1C[C@H]2CC[C@H]1N2Cc1cscn1	585086774	UPMCLPQUPAFFIH-FRRDWIJNSA-N	294.420	2.838	0	50	CFAA	
Cc1cc(NC(=O)N2CCOCC3(CC3)C2)cnc1Cl	782585727	UVGMSBPYDYDLTJ-UHFFFAOYSA-N	295.770	2.688	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)C1(C)CCCC1	1506431604	QYFPLAHAPQNSTF-CYBMUJFWSA-N	253.386	2.984	0	50	CFAA	
Cc1cc2ncnc(N3CC[C@@H]4CNC[C@@H]4CC3)c2cc1C	1615038010	AOBAXCVCGLQEPY-GASCZTMLSA-N	296.418	2.682	0	50	CFAA	
CCOC(=O)CCCN1CCC[C@H]1CCc1ccccn1	1616033323	NQFNYYMXVRQUKD-INIZCTEOSA-N	290.407	2.822	0	50	CFAA	
CCN1C(=O)S/C(=C\c2ccccc2OC)C1=O	1181717	WXANIYHYBUBOAC-FLIBITNWSA-N	263.318	2.751	0	50	CFAA	
CC[C@]12C[C@H]1CN(c1nc(-c3ccccc3)no1)C2	1772819698	ZZBGFSDNXOYNHS-SWLSCSKDSA-N	255.321	2.973	0	50	CFAA	
CCONC(=O)Nc1ccc(Br)cc1	5474604	VBQBBVAHSUBNRT-UHFFFAOYSA-N	259.103	2.522	0	50	CFAA	
FC(F)(F)[C@H]1C[C@H](c2cccs2)Nc2ncnn21	13130967	QTSQGBZGPXVIEG-HTRCEHHLSA-N	274.271	3.000	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccc(OC)cc1	13326047	OQJNULGULQMBFO-UHFFFAOYSA-N	260.293	2.806	0	50	CFAA	
CC(=O)N1CCC(N2CCO[C@@H](CCCC(C)C)C2)CC1	15072185	ZMNIYEYTHZESNI-KRWDZBQOSA-N	296.455	2.524	0	50	CFAA	
Fc1cccc(Cl)c1CN[C@@H]1CN2CCC1CC2	19362499	FHOOZZXBUVNTSV-CQSZACIVSA-N	268.763	2.663	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CO)c1cccc(Cl)c1	205115503	SWYMATJMMKRYJJ-LLVKDONJSA-N	271.744	2.898	0	50	CFAA	
Cc1sc2ccccc2c1CN1C[C@@H]2CC(=O)N[C@@H]2C1	1857675717	DACANJCGUHZIOP-SMDDNHRTSA-N	286.400	2.530	0	50	CFAA	
Cc1c(CN2CC3(CN(C)C3)C2)[nH]c2ccc(Cl)cc12	1857678504	ZEAJQOJBBBEMFJ-UHFFFAOYSA-N	289.810	2.877	0	50	CFAA	
O=C1CC(C(=O)N2CCC(CCc3ccccc3)CC2)C1	136210842	FLCSSFAVKUXMPB-UHFFFAOYSA-N	285.387	2.837	0	50	CFAA	
CO[C@H]1CCC[C@H]1NC(=O)C(C)(C)c1ccccc1	253431239	OQHRCRMOFFCISD-KGLIPLIRSA-N	261.365	2.648	0	50	CFAA	
Nc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1	27516677	RRJVVDUPWNLZSO-UHFFFAOYSA-N	279.299	2.820	0	50	CFAA	in-vitro
CC(=O)c1c(Cl)cccc1N[C@H]1C[C@H](C(=O)O)C1	900964109	CEEMYKRWTQIESY-KYZUINATSA-N	267.712	2.818	0	50	CFAA	
O=C(C1=C2CCN=C2NC=C1)N1CCC[C@@H]1c1ccsc1	912393421	FPELRSCXVUUEAV-CQSZACIVSA-N	299.399	2.627	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]2C1	1775981830	WZGAVUAFTFDVOR-DABQJJPHSA-N	251.757	2.543	0	50	CFAA	
CCc1ncc(NC(=O)N[C@@H](c2ccncc2)C2CC2)cn1	930493812	WFUKXNJPEZGNLY-OAHLLOKOSA-N	297.362	2.707	0	50	CFAA	
Cc1cc(C)cc(OC[C@H](O)CN2CCCCC2)c1	64564	IZHVEZVQCSIWCJ-OAHLLOKOSA-N	263.381	2.529	0	50	CFAA	
C[C@@H](C(=O)NC1CCCC1)n1cnc2ccccc21	31814820	SOZUYBAPBYXZMT-NSHDSACASA-N	257.337	2.656	0	50	CFAA	
FC1(F)CCC(CN[C@@H]2CCOC23CCOCC3)CC1	926368143	YCBFHKUQYNJVBI-CYBMUJFWSA-N	289.366	2.740	0	50	CFAA	
COc1ccccc1C(=O)Nc1cc(C)cc(C)n1	8548836	NCLCIODUBQYODP-UHFFFAOYSA-N	256.305	2.959	0	50	CFAA	
C[C@@H]1OCC[C@]1(F)C(=O)Nc1cccc2c1N(C)CCC2	2325783562	GUMUBFAMLFFSOJ-MEDUHNTESA-N	292.354	2.525	0	50	CFAA	
C[C@@H](NCCCn1ccnc1)c1ccc2c(c1)CCCO2	850420986	PXWVTOBQSUXAAE-CQSZACIVSA-N	285.391	2.949	0	50	CFAA	
Cc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4	87214	PJJIBDCCVASVHS-ZETCQYMHSA-N	258.350	2.772	0	50	CFAA	
CO[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1	268873	FZTGGVZEPPXTKX-OAHLLOKOSA-N	285.299	2.742	0	50	CFAA	
CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1	282884	UMZBCEZOUKJOPS-UHFFFAOYSA-N	299.326	2.744	0	50	CFAA	
COc1cc(OC)cc(C(=O)Oc2cccc(C=O)c2)c1	336157	UVHUMURGQNULMI-UHFFFAOYSA-N	286.283	2.736	0	50	CFAA	
COc1ccc(OCC(=O)NC(C(C)C)C(C)C)cc1	454224	UDTJGLFFWUDMJX-UHFFFAOYSA-N	279.380	2.871	0	50	CFAA	
O=C(c1ccc2c(c1)OCCO2)N1CCc2ccccc21	1459097	ZYTKGKWMRASHPE-UHFFFAOYSA-N	281.311	2.661	0	50	CFAA	
N[C@H]1CC[C@@H](c2ncnn2-c2ccc(F)c(F)c2)CC1	2356138380	KXZZTIOKIPVGDM-AOOOYVTPSA-N	278.306	2.530	0	50	CFAA	
c1ccc(-c2nc(-c3nnc4n3CCOCC4)cs2)cc1	2356141929	WMXUSUYKGSBMNE-UHFFFAOYSA-N	298.371	2.641	0	50	CFAA	
CO[C@H]1CC[C@H](NC(=O)c2ccc(-c3cc[nH]n3)cc2)CC1	2356144745	KREMVWIBOMXMAN-SHTZXODSSA-N	299.374	2.764	0	50	CFAA	
CCOc1cc(C=O)c(Br)cc1OC(C)=O	2573238	OFOKVBIFOWJOJN-UHFFFAOYSA-N	287.109	2.586	0	50	CFAA	
CC[C@@H](C)NCCCOc1ccc(C(=O)OC)cc1	2824817	SQNZZQLOWNCPNA-GFCCVEGCSA-N	265.353	2.630	0	50	CFAA	
CCc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	2868895	ORQKMANGLIADRO-CABCVRRESA-N	289.375	2.756	0	50	CFAA	
CCOc1cccc(OCCCCNCCCOC)c1	3002174	UOFVWJLZQHDVPI-UHFFFAOYSA-N	281.396	2.870	0	50	CFAA	
O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1	4203369	IMROELKPEBZHGE-DLBZAZTESA-N	281.355	2.987	0	50	CFAA	
Cc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1	4806863	VKEIBRBGGJBCNO-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
Cc1cc(O[C@@H](C)C(=O)NC[C@@H]2CCCO2)ccc1Cl	4870019	NNWHLJFKQXINDP-AAEUAGOBSA-N	297.782	2.711	0	50	CFAA	
CCc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1	6553359	BPEYQIGDZDKSQE-UHFFFAOYSA-N	261.350	2.651	0	50	CFAA	
CCN1C(=O)C2(OCCO2)c2ccc(Cl)c(Cl)c21	8047279	JPEMHLSCPMFZPK-UHFFFAOYSA-N	288.130	2.560	0	50	CFAA	
OCCc1ccc(-c2noc([C@@H]3C[C@@H]4C=C[C@H]3C4)n2)cc1	20999835	OMFSKJOTFYMHKA-VHDGCEQUSA-N	282.343	2.951	0	50	CFAA	
CCOCCOc1ccc(C(=O)Nc2nccs2)cc1	9818735	BDQORSMMKGRJNB-UHFFFAOYSA-N	292.360	2.811	0	50	CFAA	
Cc1ccc(S(=O)(=O)C[C@H](C)N2CCC(C)CC2)cc1	59188485	GGLAUQAPUFHLLC-HNNXBMFYSA-N	295.448	2.889	0	50	CFAA	
CC[C@@H](c1cccnc1)N(C)Cc1nncn1C(C)C	1506420157	WIGPQLIAEBOSKL-AWEZNQCLSA-N	273.384	2.837	0	50	CFAA	
Cc1ccc(NS(=O)(=O)N2CCCCC2)c(Cl)c1	28580441	KULMRWPPAJETEQ-UHFFFAOYSA-N	288.800	2.791	0	50	CFAA	
C[C@@H](c1ccccc1)n1c(CCc2ccccc2)n[nH]c1=O	67787652	HIIFFDTZMHGRBM-AWEZNQCLSA-N	293.370	2.966	0	50	CFAA	
C[C@@H]1N(c2nc3ccccc3[nH]2)CCC12CCOCC2	253430186	QBQASHFTGBUEBY-LBPRGKRZSA-N	271.364	2.958	0	50	CFAA	
Cn1ccc2c(C(=O)N=c3[nH]c4ccccc4[nH]3)cccc21	36360553	MUFQNYPPKHYECF-UHFFFAOYSA-N	290.326	2.729	0	50	CFAA	
C[C@H](N[C@@H]1CC[C@H]2CCC[C@H]2C1)c1ccc(O)nn1	329171768	KSNAWBFCMLZDHT-QNWHQSFQSA-N	261.369	2.802	0	50	CFAA	
COc1cc(F)c(CN2CCC[C@H](C(C)(C)O)C2)c(F)c1	216166840	PJPIIBOCQZTLLU-NSHDSACASA-N	299.361	2.956	0	50	CFAA	
CCc1ccc(CN(C)CC[C@@H](C)N2CCCC2)nc1	219741845	BKIDKRXOKYQSPE-OAHLLOKOSA-N	275.440	2.950	0	50	CFAA	
CCCC(=O)N1CC[C@@H](Cc2cccc(C(=O)O)c2)C1	72151099	PBDMCWGBRJPVDY-ZDUSSCGKSA-N	275.348	2.576	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CC[C@@H](N)C[C@H]2C)cc1Cl	237404921	OSBRMCURUYIRPX-HGIUVPSYSA-N	292.810	3.000	0	50	CFAA	
c1cc(-c2nccn2C[C@@H]2CCCOC2)c2nonc2c1	71753945	CKXGBLDMNKYCIY-NSHDSACASA-N	284.319	2.513	0	50	CFAA	
OC[C@@H](C1CC1)[C@@H](NCc1ccccc1F)C1CC1	449514792	YXFJSRWUZOLOEK-HOCLYGCPSA-N	263.356	2.712	0	50	CFAA	
C[C@H]1CCN(CC2CCCCCC2)CC[S@]1=O	335851602	CRLLIQSODGSHKZ-SUMWQHHRSA-N	257.443	2.800	0	50	CFAA	
Cc1[nH]ncc1CN(C)Cc1cc2cccc(C)c2[nH]c1=O	216268912	JTQLQUOSLUMSJG-UHFFFAOYSA-N	296.374	2.500	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(C)C2)c(C)c1	71376014	ADQVPTVCHMSGJQ-CABCVRRESA-N	274.408	2.822	0	50	CFAA	
CC(C)Cc1nnc2sc([C@@H]3CCCCO3)nn12	71388598	TXCRARJTSCAUGG-VIFPVBQESA-N	266.370	2.626	0	50	CFAA	
O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cn2ccnc2)cc1	225244993	PTLPFMPRVMROQR-BHYGNILZSA-N	295.386	2.850	0	50	CFAA	
Cc1ccc([C@H](C)NC(=O)Cc2ccc(N(C)C)cc2)cn1	220034695	IQEADHHNUQKVMY-AWEZNQCLSA-N	297.402	2.876	0	50	CFAA	
COC(=O)c1cc(Cl)cc(Br)c1O	44199500	HBQLSLQUWRIFDB-UHFFFAOYSA-N	265.490	2.595	0	50	CFAA	
Cc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)n1C(F)F	426491580	TVXSCLQNHJWNMI-UWVGGRQHSA-N	254.280	2.816	0	50	CFAA	
O=C(c1nc2ccccc2[nH]1)N1CCC2(CCCC2)C1	426436578	PDCBYARWRQQDSZ-UHFFFAOYSA-N	269.348	2.969	0	50	CFAA	
Cc1ccn(CCCNc2cc(C(C)C)ncn2)n1	95387016	LHMDVNZJDXBMGF-UHFFFAOYSA-N	259.357	2.607	0	50	CFAA	
CN(Cc1ccccc1)C[C@@H](CO)c1ccccc1	96027593	DLQNFALCHYKSGE-KRWDZBQOSA-N	255.361	2.895	0	50	CFAA	
Cc1ncnc(NC[C@H](O)c2ccc(Cl)cc2)c1C	95362842	DRXSVOPSIZMLSS-ZDUSSCGKSA-N	277.755	2.892	0	50	CFAA	
O=C(c1c[nH]c(=O)c2ccccc12)N1CCCCCCC1	97729545	ZSHBLABFIMEWHP-UHFFFAOYSA-N	284.359	2.934	0	50	CFAA	
CSc1ccccc1-c1nc([C@H]2CCOC2)no1	96136566	SXSNDZSQSVNAMX-VIFPVBQESA-N	262.334	2.962	0	50	CFAA	
CCC[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@H]1C(=O)O	91651627	HKOLHABNNDIHPK-GHMZBOCLSA-N	281.377	2.629	0	50	CFAA	
Cc1c(Cl)cc(C(=O)N2CC[C@H]3CNC[C@H]32)cc1Cl	95380408	ZIIDOOIEEFMYEX-TVQRCGJNSA-N	299.201	2.736	0	50	CFAA	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1	244866610	VZCJAHACBZJAIQ-SZHJEYTRSA-N	287.359	2.934	0	50	CFAA	
CC(C)C[C@@H]1C2=CNNC2=Nc2c1c(=O)oc1ccccc21	604419211	NYDACVAZMQBKJF-LLVKDONJSA-N	295.342	2.958	0	50	CFAA	
Cc1cccnc1[C@H](NC(=O)c1cccn1C)C1CC1	534673788	RBAVEHFOQLVIBQ-OAHLLOKOSA-N	269.348	2.610	0	50	CFAA	
CCc1nc(C)c(CNC(=O)c2n[nH]c(CC)c2C)s1	534657129	HGOKAQVCHPGEES-UHFFFAOYSA-N	292.408	2.538	0	50	CFAA	
CCCSCCNC(=O)Nc1ccc2c(cnn2C)c1	299767985	HDJVVIQTNICXHR-UHFFFAOYSA-N	292.408	2.838	0	50	CFAA	
CCCC1(CO)CCN(CC[C@@H]2CC2(F)F)CC1	822799647	TUGLGOQLQOJYDB-GFCCVEGCSA-N	261.356	2.906	0	50	CFAA	
CC(C)(O)Cn1ncnc1[C@@]1(c2cccs2)CC1(C)C	821528912	HIIMSHXEITWTJD-HNNXBMFYSA-N	291.420	2.827	0	50	CFAA	
COCCn1c(C(=O)O)cc2cc(Br)ccc21	585672032	NWKNKTCAXJUYNG-UHFFFAOYSA-N	298.136	2.748	0	50	CFAA	
COc1c(C)cc(-c2nc(C)nn2CC(C)(C)O)cc1C	670448178	WUPMKGGTCAHAGW-UHFFFAOYSA-N	289.379	2.650	0	50	CFAA	
COc1cnccc1[C@@H](C)Nc1ccc(NC(C)=O)cn1	1875285121	CTYCPHOVSQIFIV-SNVBAGLBSA-N	286.335	2.617	0	50	CFAA	
COCCNC(=O)Nc1c(Cl)cccc1Cl	2142480	KKANFLREEHVIMB-UHFFFAOYSA-N	263.124	2.761	0	50	CFAA	
Cc1nn([C@@H]2CCCCO2)c(C)c1Br	38537897	SQNKVHBFAOKTBH-VIFPVBQESA-N	259.147	2.962	0	50	CFAA	in-vitro
CN(C(=O)C1CC(=O)C1)c1ccc(-c2nccs2)cc1	585088180	NTQIJXPKBRRPQS-UHFFFAOYSA-N	286.356	2.752	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N2CC[C@@H](n3ccnn3)C2)CC(C)(C)C1	585130143	JEZXOQGXWQPFSL-MGPQQGTHSA-N	290.411	2.514	0	50	CFAA	
CC(C)N(C(=O)N1CC[C@H](N(C)C)C1)c1ccc(F)cc1	225505411	CKPQKYGRALSJLZ-HNNXBMFYSA-N	293.386	2.796	0	50	CFAA	
CCCn1ncc(C)c1NC(=O)CCc1scnc1C	1506406617	NHSQIYLOWZTWFB-UHFFFAOYSA-N	292.408	2.938	0	50	CFAA	
CCOC(=O)/C=C1\CCCN(C(=O)OC(C)(C)C)CC1	204199991	JWIXIYCYGVQYQI-VAWYXSNFSA-N	283.368	2.897	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCCCC1	2505647	JRQQQMPMEZFLGD-NSHDSACASA-N	271.357	2.935	0	50	CFAA	in-vitro
Brc1cncc(N[C@@H]2C[C@H]3CC[C@H]2O3)c1	252716540	YSLPGNZRSWKRMU-GMTAPVOTSA-N	269.142	2.576	0	50	CFAA	
CNc1ccc(-c2ccc(O)c(OC(F)(F)F)c2)nn1	1772815195	ZBZKBMSJBLGDTE-UHFFFAOYSA-N	285.225	2.790	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)c1ccc(-c3cc[nH]n3)cc1)C2	1772814760	AFQKBEGADUPASB-WMLDXEAASA-N	281.359	2.949	0	50	CFAA	
CCCCN1C(=O)[C@](O)(Cc2ccncc2)c2ccccc21	12420080	UQKVVJGOQRSLOZ-SFHVURJKSA-N	296.370	2.659	0	50	CFAA	
COc1ccc(-c2nccn2[C@H]2CCOC2)cc1OC	1857672560	HABDVDLCZWSBOA-LBPRGKRZSA-N	274.320	2.529	0	50	CFAA	
Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	56254	TZEJXCIGVMTMDY-UHFFFAOYSA-N	259.149	2.581	0	50	CFAA	biogenic,in-vitro
Cc1nccn1Cc1ccc(NCc2ncc[nH]2)cc1	225491702	KRKSJHRXNORNBY-UHFFFAOYSA-N	267.336	2.575	0	50	CFAA	
C[C@H]1CC[C@@]2(CCN(C(=O)CCCCc3c[nH]nn3)C2)C1	118990072	AJLFJLSHMWMBIG-XJKSGUPXSA-N	290.411	2.556	0	50	CFAA	
Cc1n[nH]cc1CN1CCC[C@@H]1c1nc2c([nH]1)CCCC2	328620837	ADLPIHZOTSPZKX-OAHLLOKOSA-N	285.395	2.657	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1Cc2cccc(F)c2C1	335133509	OTXRVBHEJTXMBX-SECBINFHSA-N	287.338	2.812	0	50	CFAA	
C[C@@H]1[C@H](O)CCCN1C(=O)N[C@H](c1cccs1)C1CC1	573778423	NNKVAHOCOWAXJE-QKCSRTOESA-N	294.420	2.754	0	50	CFAA	
CCc1nccn1Cc1cc(/C=C/C(=O)O)ccc1OC	34925027	ZFDWIDPBIBARMQ-FNORWQNLSA-N	286.331	2.600	0	50	CFAA	in-vitro
CCc1ncc(NC(=O)N[C@H](c2ccncc2)C2CC2)cn1	930493811	WFUKXNJPEZGNLY-HNNXBMFYSA-N	297.362	2.707	0	50	CFAA	
Cc1ccccc1O[C@@H](C)C(=O)NCc1ccco1	4805655	HMSMTVYXTGWDNE-LBPRGKRZSA-N	259.305	2.672	0	50	CFAA	
COCCC1(CN[C@@H]2C[C@@H](O)c3ccccc32)CCC1	2325756236	AHLYAAHKQOCAOE-HZPDHXFCSA-N	275.392	2.961	0	50	CFAA	
NC[C@]12CCCC[C@H]1CN(C(=O)c1cc(F)cc(F)c1)C2	2325775045	UFJYAIOEJDOLAC-LRDDRELGSA-N	294.345	2.556	0	50	CFAA	
O=C1CS[C@H](c2ccccc2)N1c1cccnc1	99449	XAAUFTBSBLWSOW-CQSZACIVSA-N	256.330	2.860	0	50	CFAA	
O=C1C[C@@H](C(=O)Nc2ccccc2)[C@@H](c2ccccc2)O1	185878	XBVMSEZEZQJTQW-GDBMZVCRSA-N	281.311	2.930	0	50	CFAA	
CCOC(=O)[C@@H](C(=O)Nc1ccccn1)C1CCCCC1	197303	OVMWZBLNHFYYHG-CQSZACIVSA-N	290.363	2.780	0	50	CFAA	
CC(C)CNC(=O)c1cccc(NC(=O)C(F)(F)F)c1	261832	NHZCCHBGRYNSBX-UHFFFAOYSA-N	288.269	2.573	0	50	CFAA	
Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)CC(C)C	310396	HWFVLTHKTGJJRM-UHFFFAOYSA-N	294.376	2.552	0	50	CFAA	
O=C(NCc1ccco1)c1cc(-c2ccccc2)on1	614616	RXZVXOLXBOIXNY-UHFFFAOYSA-N	268.272	2.865	0	50	CFAA	
O=C1CCN(C(=O)c2ccccc2)c2ccccc21	1723511	CYXQKYITQRLCGQ-UHFFFAOYSA-N	251.285	2.920	0	50	CFAA	
CCCCOC(=O)Nc1nc(C)c(C(=O)OCC)s1	1770695	SXOHHQLRJNGBNU-UHFFFAOYSA-N	286.353	2.977	0	50	CFAA	
CCN(CC)CCOC(=S)NC1CCCCC1	3132322	UFKQCBQAWZUAGZ-UHFFFAOYSA-N	258.431	2.552	0	50	CFAA	
O=C(C1CCN(Cc2cccs2)CC1)N1CCCC1	4476003	VYQIQDUXKGFSTJ-UHFFFAOYSA-N	278.421	2.583	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3CCC[C@H]32)cc1C(=O)O	251168652	QERGPDZWVXUHEF-PJXYFTJBSA-N	259.305	2.678	0	50	CFAA	
CC1(C)[C@@H](C(=O)Nc2ccccc2O)CC[C@@]1(C)C(=O)O	4906896	UAGPWYKSZXTIMQ-HWPZZCPQSA-N	291.347	2.858	0	50	CFAA	
CCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1C	6721151	XMKVWHCUUSNJAT-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
COc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2)cc1	6730826	LDPSSIOJIFIFPA-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
Cc1ccnc(NC(=O)C(Cl)(Cl)Cl)c1	8656636	VLVNDRUWACQHRN-UHFFFAOYSA-N	253.516	2.699	0	50	CFAA	
C[C@@H](C(=O)O)C1CCC(NC(=O)OC(C)(C)C)CC1	116475913	ZYZNVAJCHQRNLN-KPPDAEKUSA-N	271.357	2.791	0	50	CFAA	
CC(C)(C)[C@H](CN1CCCC1)N1Cc2ncccc2C1=O	65532009	DIEDTDJUEXXURW-HNNXBMFYSA-N	287.407	2.548	0	50	CFAA	
c1ccc2c(c1)CC[C@@H](NCCN1CCCCC1)C2	22455702	UDUZDPWMLYUVTF-QGZVFWFLSA-N	258.409	2.619	0	50	CFAA	
CCOC(=O)Cc1csc2cc(O)c(OC)cc12	39236462	KLOIAMHNMMCXOY-UHFFFAOYSA-N	266.318	2.721	0	50	CFAA	
Cn1c(=O)n(Cc2ccccc2F)c2ccccc21	317772	QUXCHFGPVLWDNW-UHFFFAOYSA-N	256.280	2.527	0	50	CFAA	
O=C(Nc1nccs1)N1CCO[C@H](c2cccs2)C1	152142216	HFKVEIGOCCCVSN-VIFPVBQESA-N	295.389	2.810	0	50	CFAA	
O=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1F	2562190	LRQMZKYMRFITJK-BQBZGAKWSA-N	291.200	2.504	0	50	CFAA	
CCCOc1ccc(C(=O)OCCN(CC)CC)c(O)c1	2901406	LVRANAHSKIDZOD-UHFFFAOYSA-N	295.379	2.680	0	50	CFAA	
O[C@@H](COc1ccccc1-c1cccnc1)CN1CCCC1	32580895	XFNUKSJMJHWDKL-MRXNPFEDSA-N	298.386	2.584	0	50	CFAA	
C[C@@H](c1ccc(F)c(F)c1)N(C)c1ccn(C)n1	285071723	PBTHWMIMWLVPBX-VIFPVBQESA-N	251.280	2.896	0	50	CFAA	
CCn1nccc1C(=O)N(C)C/C=C/c1ccccc1	216066743	MCUQWXRDYQNYNE-JXMROGBWSA-N	269.348	2.688	0	50	CFAA	
C[C@H]1COCCN1c1ccc(NCc2ccccn2)cc1	151255686	IEVBCDFCCWFIMG-AWEZNQCLSA-N	283.375	2.919	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccc(Cl)s2)C[C@@H](C)N1	153531945	LIYZLANDFXWLLE-NXEZZACHSA-N	286.828	2.543	0	50	CFAA	
CCN(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21	367540057	HMGUWRXXTGKZAY-BBWFWOEESA-N	286.419	2.733	0	50	CFAA	
COc1cc(CN(C)CCc2c(C)n[nH]c2C)ccc1F	215373455	UWNAZAOJJYPMHH-UHFFFAOYSA-N	291.370	2.849	0	50	CFAA	
CC1=C(C)C[C@H](C(=O)N[C@@H]2CC23CCOCC3)CC1	335357402	HLKOENRWCDFEOR-ZIAGYGMSSA-N	263.381	2.808	0	50	CFAA	
C[C@H](NC(=O)c1cnn2c1CCCC2)C1=CCCCC1	72130951	NWZHXRUEBFZWHK-LBPRGKRZSA-N	273.380	2.838	0	50	CFAA	
COc1ccc(/C=C/CN2CC[C@@H](CC(=O)O)C2)cc1	216466357	LDBAMVCFPRVAQB-HSWBROFVSA-N	275.348	2.505	0	50	CFAA	
CCOc1cc(CNC(=O)C(C)(C)C)ccc1OC	72117740	GIEUIYNKWFIZLJ-UHFFFAOYSA-N	265.353	2.756	0	50	CFAA	
C[C@H](CNS(C)(=O)=O)Cc1cccc2ccccc12	71376163	AIAJSNMZJNDSQE-LBPRGKRZSA-N	277.389	2.568	0	50	CFAA	
COc1ccnc(CNC(=O)[C@@H](C)CC2CCCC2)c1	338131907	HZKRGZYGAXOHEP-LBPRGKRZSA-N	276.380	2.923	0	50	CFAA	
Cc1cc(C)nc(CN(C)C(=O)C[C@H]2CCCCN2C)c1	215417850	CZEFSFKOCBMXRN-MRXNPFEDSA-N	289.423	2.531	0	50	CFAA	
Cc1nn(C)c(C)c1CNc1ncnc2cccc(C)c12	176805907	CIEAUQKCHLMQCE-UHFFFAOYSA-N	281.363	2.901	0	50	CFAA	
CN1CC[C@H]2CN(C(=O)c3cccc(-c4ccco4)c3)C[C@H]21	220489140	FKSVZXKBRHJMRO-JKSUJKDBSA-N	296.370	2.723	0	50	CFAA	
Cc1cc(CNCCc2nccnc2C)ccc1F	292878130	BXOAVRFXIDBFSH-UHFFFAOYSA-N	259.328	2.565	0	50	CFAA	
CC1(C)Cc2cc(CNC(=O)Cc3ccncc3)ccc2O1	220273148	POLZDRNJDWSDDR-UHFFFAOYSA-N	296.370	2.654	0	50	CFAA	
O=C(O)C(F)(F)c1ncc(C(F)(F)F)cc1Cl	220739403	HPVFWENYXXIIPY-UHFFFAOYSA-N	275.560	2.930	0	50	CFAA	
O=C(Nc1ccccc1CN1CCCC1)c1ccncc1	41970245	ITQCGJKHIIGENH-UHFFFAOYSA-N	281.359	2.930	0	50	CFAA	
CN(C)C(=O)c1cncc(-c2ccc(C(F)(F)F)cc2)n1	426401843	NBXMSCWNRIFOHJ-UHFFFAOYSA-N	295.264	2.864	0	50	CFAA	
O=C(N[C@H]1CN(CC2CCC2)C[C@@H]1C1CC1)c1ccoc1	91504838	KFEMJCKEXUAAQA-CVEARBPZSA-N	288.391	2.520	0	50	CFAA	
CCSCCNC(=O)N1CC[C@H]1c1cccc(OC)c1	426555536	NOSYFUZKCIHYCX-AWEZNQCLSA-N	294.420	2.905	0	50	CFAA	
O=c1nc([C@H]2CCCCN2Cc2ccc(Cl)s2)[nH][nH]1	295309427	NAQOBXPAOXLNHZ-SECBINFHSA-N	298.799	2.540	0	50	CFAA	
C[C@]1(c2ncnn2-c2ccc3c(c2)CCC3)CCCO1	97775697	LZICTWGGPMJWMM-MRXNPFEDSA-N	269.348	2.782	0	50	CFAA	
Cn1cc(C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)cn1	295685705	YWHOSPWJSDDVQG-CQSZACIVSA-N	291.301	2.506	0	50	CFAA	
CC[C@@H](NC(=O)CC1CCN(CC)CC1)c1nccs1	95517099	CKGHQQXWIYVNCE-CYBMUJFWSA-N	295.452	2.832	0	50	CFAA	
CCC[C@H]1CN(c2nc3ccccc3s2)C[C@@H]1N	95378437	FZBNOUSLHUAGMX-QWRGUYRKSA-N	261.394	2.860	0	50	CFAA	
O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2)[C@H]2C=C[C@H]1C21CC1	247380954	JGZAZUCSEKJCFS-MQYQWHSLSA-N	283.327	2.538	0	50	CFAA	
CN(CCCn1cccn1)C[C@H]1CCN(c2ccccc2)C1	244691737	JIGDRYLBTZIZHT-QGZVFWFLSA-N	298.434	2.732	0	50	CFAA	
O=C(O)[C@H]1CN(Cc2ccc(Cl)s2)C[C@@H]1C1CC1	1549116554	NLRJUVSLPFIBFD-MNOVXSKESA-N	285.796	2.944	0	50	CFAA	
Clc1ccc(-n2ncc(CN[C@@H]3CC[C@H]4C[C@@H]43)n2)cc1	1875264806	ILDPBCJAZZVKKW-NZVBXONLSA-N	288.782	2.809	0	50	CFAA	
Cc1cc(NC(=O)N2CC[C@H](Cc3nccs3)C2)on1	1875271358	WQEGNSRRTYCMKP-SNVBAGLBSA-N	292.364	2.536	0	50	CFAA	
CC(C)[C@@H](NCCC(=O)O)c1ccc(F)c(F)c1	1776002723	ZRCHLDLCBLHYIL-CYBMUJFWSA-N	257.280	2.726	0	50	CFAA	
Cc1cc2ncn([C@H](C)C(=O)NCC(F)(F)F)c2cc1C	170090260	VQUOKBILAFBSLM-SNVBAGLBSA-N	299.296	2.893	0	50	CFAA	
C=CC(=O)NCCCC1(C2OCCO2)CCCCCC1	585086890	NGKBWNBJSXYTGT-UHFFFAOYSA-N	281.396	2.782	0	50	CFAA	
C[C@@H](CC(=O)N(C)C1(CO)CCC1)Cc1cccc(F)c1	585127286	WCVJQCDERDGJIW-CYBMUJFWSA-N	293.382	2.768	0	50	CFAA	
Cc1nn[nH]c1NC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1	585131485	XHBHUIBKMUQYTL-PSASIEDQSA-N	250.346	2.514	0	50	CFAA	
C[C@H](c1ccccn1)N1CCN(C[C@H]2CCSC2)CC1	225625398	RUZBAPVPOBSOHI-HUUCEWRRSA-N	291.464	2.513	0	50	CFAA	
c1ccc2c(c1)COC21CCN(CC2CCNCC2)CC1	648408463	FIQGWHYWDSXWJM-UHFFFAOYSA-N	286.419	2.508	0	50	CFAA	
CCOC(=O)CN(C(=O)c1nc(C)sc1C)C(C)(C)C	193829438	YRLOAVMRELPETC-UHFFFAOYSA-N	298.408	2.564	0	50	CFAA	
CCc1nccn1[C@@H]1CCCN(C[C@@H]2CCC=CO2)C1	193916467	GREDNBBARQQPKF-CABCVRRESA-N	275.396	2.775	0	50	CFAA	
O=C(NCc1ccc(Oc2ccccc2)nc1)[C@@H]1CCOC1	195411019	IUSBVPXVZJEMPN-CQSZACIVSA-N	298.342	2.527	0	50	CFAA	
c1ccc(CN2CCC(CNc3ccncn3)CC2)cc1	91596067	BKWWACUAOCXAQV-UHFFFAOYSA-N	282.391	2.801	0	50	CFAA	
CCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc[nH]1	783532196	LLIZIOXRCKKRMO-MDZDMXLPSA-N	297.358	2.806	0	50	CFAA	
COC(=O)c1cc2c(O)nc3ccccc3c2s1	1535644409	HYCQXNSBAQYRQX-UHFFFAOYSA-N	259.286	2.942	0	50	CFAA	
CN(C)c1cccc(CNC(=O)c2ccoc2Cl)c1	345784382	ADEQHNDOAJSKRW-UHFFFAOYSA-N	278.739	2.929	0	50	CFAA	
Fc1cc(-c2ccccc2)cnc1N1CCOCC1	1615056446	XZWFSFFZRJZPGP-UHFFFAOYSA-N	258.296	2.724	0	50	CFAA	
FC(F)(F)c1ccn2c(Br)cnc2n1	26894734	KNZLHVPYMPIRLG-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	in-vitro
C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1	5021047	WOEHPHGIOHNGKC-LOWFTVKWSA-N	287.359	2.933	0	50	CFAA	
CC(C)(C)c1nnc2sc(-c3ccncc3)nn12	5015490	SYCFSTZNDLCLBI-UHFFFAOYSA-N	259.338	2.545	0	50	CFAA	
CCCNC(=O)c1ccc(OCC)c(OCC)c1	5430934	ZCRKHUXOIXBNQI-UHFFFAOYSA-N	251.326	2.624	0	50	CFAA	
O=C(O)c1cc(Cl)cc(F)c1Br	155674789	GEOZTDMJJUWEGK-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	
O=C1c2ccccc2C(=O)N1C/C(Cl)=C/Cl	1693025	COGROFWVWFPRPV-ALCCZGGFSA-N	256.088	2.602	0	50	CFAA	
c1cc2ccc(-c3noc([C@@H]4CCCOCC4)n3)nc2[nH]1	350255362	VSMQJOOKHPUAOY-LLVKDONJSA-N	284.319	2.897	0	50	CFAA	
c1ccc(C2(n3ccnc3-c3cncnc3)CC2)cc1	1875245658	KJLSOLJSVFMZBP-UHFFFAOYSA-N	262.316	2.878	0	50	CFAA	
C[C@H](CC(=O)N1CCC(C(=O)O)CC1)c1ccccc1F	237519345	GIQPOTJHSALXSF-LLVKDONJSA-N	293.338	2.643	0	50	CFAA	
COc1cc(C(=O)N2C[C@H](C)OC3(CCC3)C2)ccc1C	335363252	PDVWSCFHKSQLPF-ZDUSSCGKSA-N	289.375	2.787	0	50	CFAA	
Cc1cc(CO)oc1C(=O)N[C@H](C)CCC(C)C	253405809	QVOYRGQWINFBKL-LLVKDONJSA-N	253.342	2.635	0	50	CFAA	
Cc1oc(C(C)(C)C)cc1C(=O)N1CCC(CN)CC1	911671206	ZGENXYQZZYIBSO-UHFFFAOYSA-N	278.396	2.696	0	50	CFAA	
O=c1[nH]c2ccccc2n1CCCOc1ccccc1	2484799	KQWOOYFODBWMQK-UHFFFAOYSA-N	268.316	2.799	0	50	CFAA	
C[C@@H]1CCCCN(C(=O)Cc2ccc(C(=O)O)cc2)C1	263087003	VFDHTVBCFGUOPN-GFCCVEGCSA-N	275.348	2.576	0	50	CFAA	
Clc1ccc([C@H]2CN(Cc3c[nH]cn3)CCO2)cc1	179353594	GMXPOPYIFGZSEK-CQSZACIVSA-N	277.755	2.637	0	50	CFAA	
CCn1nc(CN[C@@H]2COCC2(C)C)c2ccccc21	313030101	XBGVAYITSITAJC-OAHLLOKOSA-N	273.380	2.571	0	50	CFAA	
COc1ccc(OC)c(-c2cccc(CC(=O)O)c2)c1	313533371	ASINXCZKPPOWSB-UHFFFAOYSA-N	272.300	2.998	0	50	CFAA	
CCCN1CCC[C@H](Nc2nnc(C(C)C)s2)C1	670426625	YSEIKHYOYVRGSB-NSHDSACASA-N	268.430	2.948	0	50	CFAA	
Cc1conc1Cn1c(C(=O)O)cc2ccccc21	720406778	VCIKEUUCDMLOLZ-UHFFFAOYSA-N	256.261	2.684	0	50	CFAA	
C[C@@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1	2018980	KVHHQGIIZCJATJ-SMDDNHRTSA-N	255.789	2.831	0	50	CFAA	endogenous,world
Cc1ccc(NCc2ccnc3[nH]ccc23)cc1C(N)=O	2325729090	NUUBDFKKLZBJFR-UHFFFAOYSA-N	280.331	2.582	0	50	CFAA	
C[C@H](NC1=NC[C@@H]2[C@@H](C)CCCN12)c1cccs1	2325863323	DORKFLRCXROCGN-SDDRHHMPSA-N	263.410	2.869	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(CC[C@H](CC(=O)O)C2)C1	953109465	ZOVJCKZYGYSXJQ-ABAIWWIYSA-N	283.368	2.888	0	50	CFAA	
COc1ccc(NC(=O)CSc2nnc(C)s2)cc1	31572	KVZFTPZUUPPWMR-UHFFFAOYSA-N	295.389	2.586	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCC[C@H]1CO	212724	LATGVFKWEFJIKK-AWEZNQCLSA-N	271.360	2.805	0	50	CFAA	
O=C1NC[C@H](Cn2c3ccccc3c3ccccc32)O1	268980	NKBFLGPNSUSSBL-LLVKDONJSA-N	266.300	2.903	0	50	CFAA	
O=C(CN1CCCCC1)Nc1nc2ccccc2s1	287575	OMEJXRXXPJVIEM-UHFFFAOYSA-N	275.377	2.721	0	50	CFAA	
CN(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1	614505	YROYORIEZFWBBX-UHFFFAOYSA-N	285.299	2.966	0	50	CFAA	
CCCCCCN1CC2=C(Nc3ccccc3NC2=O)C1=O	2148744	RYPGVCWQYDQMOW-UHFFFAOYSA-N	299.374	2.727	0	50	CFAA	biogenic
CCCCNC[C@H](O)COc1ccc(Cl)c(C)c1	2479021	FFULVJAIHOSFLK-LBPRGKRZSA-N	271.788	2.778	0	50	CFAA	
CCCCNC(=O)c1ccc(C(=O)NCCCC)cc1	2744798	HASRGBVDCSMZBB-UHFFFAOYSA-N	276.380	2.746	0	50	CFAA	
COC(=O)c1c(-c2ccc(Cl)cc2)cn(CCO)c1C	4235030	KRCFNKBYQINGKO-UHFFFAOYSA-N	293.750	2.896	0	50	CFAA	
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N	8698371	BBKBZCHWYBHANQ-UHFFFAOYSA-N	273.176	2.889	0	50	CFAA	
CCC(=O)Nc1ccc(OC(=O)c2ccco2)cc1	8905473	UXGOMKMNTHRQGR-UHFFFAOYSA-N	259.261	2.847	0	50	CFAA	
Nc1c(C(=O)NCc2ccccc2)sc2ncccc12	10010171	NKXCJJKNCZKKEI-UHFFFAOYSA-N	283.356	2.809	0	50	CFAA	
C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCOCC1	23280973	KXXBXOMXZIEWMU-NSHDSACASA-N	273.298	2.969	0	50	CFAA	
CSCCc1nc(-c2c(C)nc3sc(C)cn23)no1	350536682	CTRAGLQHQFMLDA-UHFFFAOYSA-N	294.405	2.968	0	50	CFAA	
CCN(C)c1ccccc1NC(=O)C1CCC(O)CC1	252508392	XMOHSTMIAOGXDC-UHFFFAOYSA-N	276.380	2.632	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cc1ccc(F)cn1	253404626	BJRILRVXIAQMBS-UHIISALHSA-N	264.344	2.704	0	50	CFAA	
CC(C)C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1	2391032	TVXSGOBGRXNJLM-ZDUSSCGKSA-N	279.336	2.754	0	50	CFAA	biogenic,in-vitro
CCCCc1nc(Cl)c(CN2CC[C@H](COC)C2)[nH]1	215278905	UFJASRSQFBDELI-NSHDSACASA-N	285.819	2.874	0	50	CFAA	
O=C(O)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl	4776331	WXKOCGWNMDEHQU-QMMMGPOBSA-N	294.660	2.807	0	50	CFAA	in-vitro
CC(C)(C)NC(=O)N1CC2(CCC2)[C@H]1[C@@H]1CCCO1	334681054	CBKDZHLVVUNQBI-NWDGAFQWSA-N	266.385	2.528	0	50	CFAA	
O=C([C@@H]1CCCOCC1)N1CCCc2ccccc2CC1	334733241	KORIWNAHAALNEZ-QGZVFWFLSA-N	287.403	2.821	0	50	CFAA	
NC(=O)c1cccc(C(=O)N2CC[C@@H]2c2ccccc2F)c1	374069322	OTIUKELUZAQGHY-OAHLLOKOSA-N	298.317	2.512	0	50	CFAA	
CCOCC[C@H](O)CN1Cc2ccccc2C2(CCC2)C1	375630945	NTJYOORUQXTBQL-INIZCTEOSA-N	289.419	2.711	0	50	CFAA	
CC(=O)NCCn1ccnc1[C@H](C)CCC=C(C)C	71681824	NGRIXLBYTJZIOT-CYBMUJFWSA-N	263.385	2.869	0	50	CFAA	
CO[C@@H](C(=O)N(C)c1ncccc1F)c1ccccc1	131692513	YDWYFWMTFXOOLT-CYBMUJFWSA-N	274.295	2.571	0	50	CFAA	
CCc1ccsc1C(=O)Nc1nnc(C)n1C1CC1	285140680	IUUILGVKWKZQCV-UHFFFAOYSA-N	276.365	2.798	0	50	CFAA	
C[C@H](CC(=O)N1C[C@H](C(=O)O)CC[C@H]1C)c1ccccc1	263249850	SQHFHGAVGCNRGR-UMVBOHGHSA-N	289.375	2.892	0	50	CFAA	
COc1cccc(OCCNC(=O)Nc2ccccc2)c1	72119117	RDFNHFQJMTUMJA-UHFFFAOYSA-N	286.331	2.896	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)[C@H](C)CCc2ccccc2F)C1	133144173	DBRWICTUWIJLGZ-UKRRQHHQSA-N	292.398	2.605	0	50	CFAA	
CN(Cc1ccon1)C(=O)c1ccc(N2CCCCC2)cc1	215294311	FNDDMPMVSWVWON-UHFFFAOYSA-N	299.374	2.937	0	50	CFAA	
Cc1oncc1NC(=O)[C@@H]1COc2ccc(Cl)cc2C1	160951114	FLQHWMBOLMSOSQ-JTQLQIEISA-N	292.722	2.826	0	50	CFAA	
CNC[C@H]1CCN(C(=O)C[C@@H](C)c2ccccc2C)C1	178975408	ZFJBDQVMXLJAKG-HUUCEWRRSA-N	274.408	2.557	0	50	CFAA	
OC[C@@H](Cc1cccs1)Cn1ccnc1-c1ccccn1	82087801	FJHIVTRABKBJET-ZDUSSCGKSA-N	299.399	2.858	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(Cl)c(F)c1)[C@H]1C[C@H](O)C1	223793910	XYULTWGXQIOEEY-GBIKHYSHSA-N	285.746	2.758	0	50	CFAA	
O=C1NCCCc2[nH]c(-c3ccc(F)c(Cl)c3)nc21	95516762	XHLSFONSZFNZFF-UHFFFAOYSA-N	279.702	2.545	0	50	CFAA	
COCC1(C(=O)NCCc2ccccc2Cl)CCC1	97681780	TVGGXYPRXLFDRS-UHFFFAOYSA-N	281.783	2.815	0	50	CFAA	
CCOc1c(CN(C)C[C@@H]2CCCOC2)cccc1OC	244816933	SRIWJKGVYAHKLI-AWEZNQCLSA-N	293.407	2.952	0	50	CFAA	
Cc1ccc(CO[C@@H](C)C(=O)Nc2ccccn2)cc1	623672907	HQZPIDRAPBZYTA-ZDUSSCGKSA-N	270.332	2.934	0	50	CFAA	
COc1cc(C(=O)Nc2nc3c(s2)CCCCC3)on1	183497300	RNCATPBBYZRWSL-UHFFFAOYSA-N	293.348	2.661	0	50	CFAA	
O=C(OCc1ccccc1)N1CCC2(CCO2)CC1	252509612	YRNKVHCNSAFFIK-UHFFFAOYSA-N	261.321	2.578	0	50	CFAA	
OC[C@@H]1CCCN1c1ccnc2ccc(Cl)cc12	266466349	ZJPNRIKCFLCMQI-NSHDSACASA-N	262.740	2.849	0	50	CFAA	
CCOCC1(CNC(=O)[C@@H]2CCOC(C)(C)C2)CCC1	534585847	ORMYTNOKRWMRTF-CYBMUJFWSA-N	283.412	2.515	0	50	CFAA	
Cc1nnc(CN2CCCN(C3CCCCC3)CC2)s1	299759661	MLORREHITOIPCW-UHFFFAOYSA-N	294.468	2.687	0	50	CFAA	
CCCOCCNC(=O)Nc1c(C)cccc1OC	299756415	HZCMXNRAAJMUGX-UHFFFAOYSA-N	266.341	2.552	0	50	CFAA	
CCNc1nc(C)c(C(=O)N(CC)CC(F)(F)F)s1	900457379	XGHGKDKEUVAPOU-UHFFFAOYSA-N	295.330	2.908	0	50	CFAA	
C[C@@H](Cn1cnc2cccc(Cl)c2c1=O)N1CCCC1	584903066	AMTVAMYRBDWTRJ-NSHDSACASA-N	291.782	2.534	0	50	CFAA	
CS[C@H](C)C(=O)NCC1(N2CCCCC2)CCCC1	670438243	LWRKHGFJNJITPJ-CYBMUJFWSA-N	284.469	2.653	0	50	CFAA	
CC(C)Oc1ccccc1OCCN(C)C[C@H]1CCOC1	670465639	GDEFRVRVXDDVFD-OAHLLOKOSA-N	293.407	2.821	0	50	CFAA	
O=C(O)c1cn(-c2ccccc2)nc1C(F)(F)F	66322712	AUYRCXFCCKSUKX-UHFFFAOYSA-N	256.183	2.589	0	50	CFAA	in-vitro
CC[C@]1(C)CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1	685939620	YVDASYPXKSZZQU-HLPPOEQASA-N	265.397	2.983	0	50	CFAA	
CN(C(=O)[C@@H]1CCC[C@@H]1C1CCNCC1)C1CCCC1	1875292088	WDJPOVMAGMBQCX-HZPDHXFCSA-N	278.440	2.803	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)C[C@H]1CCCC(F)(F)C1	1875290329	SXZRVZZUQUGJJO-GHMZBOCLSA-N	289.322	2.668	0	50	CFAA	
O=C(c1cnc2c(c1)CCC2)N1CCC(n2cccc2)CC1	1875280578	XSBDSKOVDBSIJP-UHFFFAOYSA-N	295.386	2.849	0	50	CFAA	
Cc1cc(C(=O)NCC2CCCC2)cc2nc[nH]c12	1875309085	QJMIMMPDUKWAKV-UHFFFAOYSA-N	257.337	2.791	0	50	CFAA	
COC(C)(C)c1noc(-c2c(F)ccc3nc[nH]c23)n1	1775999799	YJXCGFRVODLOAS-UHFFFAOYSA-N	276.271	2.634	0	50	CFAA	
CC(C)N(Cc1nc(-c2ccco2)no1)CC(F)F	135393480	FHNDFOIWJDRENC-UHFFFAOYSA-N	271.267	2.805	0	50	CFAA	
CC(=O)Nc1ccc(CNCc2ccc(C(=O)O)cc2)cc1	170612878	CZGVMVRDEDHJLY-UHFFFAOYSA-N	298.342	2.633	0	50	CFAA	
CS(=O)(=O)CCSCc1cnc2ccccc2c1	280961485	KBSOZEQZRXZVDN-UHFFFAOYSA-N	281.402	2.513	0	50	CFAA	
Cc1occc1CN(C)C(=O)[C@H]1CCCO[C@H]1C(C)C	408474206	JRVOTXSQAWRRAI-GJZGRUSLSA-N	279.380	2.998	0	50	CFAA	
CCCc1coc(NC(=O)NCCc2ccncc2C)n1	585119646	OGCCWBKBAOILCI-UHFFFAOYSA-N	288.351	2.695	0	50	CFAA	
Cc1nc(N[C@H](C)[C@@H]2CCOC2)ccc1Br	225815508	PXJDAMNCHUCQKE-PSASIEDQSA-N	285.185	2.989	0	50	CFAA	
CCC[C@]1(COC)CCCN1C(=O)c1ccoc1	192758411	GAFDSKOGWFNTBX-CQSZACIVSA-N	251.326	2.701	0	50	CFAA	
CCCn1c(C)nnc1C[S@@](=O)c1cc(C)ccc1C	194493290	ZGMWTNOIRWXQCM-HXUWFJFHSA-N	291.420	2.921	0	50	CFAA	
CC(C)c1nc(Cn2cc(-c3cccs3)nn2)no1	656469182	CCWYMTTVUBRINB-UHFFFAOYSA-N	275.337	2.561	0	50	CFAA	
CC(C)OC(=O)[C@@H](C)N(C)Cc1cc(O)ccc1Cl	599310838	FMSYZUYTLDKJTQ-SNVBAGLBSA-N	285.771	2.818	0	50	CFAA	
Cc1c(-c2ccccc2)nn(C)c1NC(=O)C1CCOCC1	1529112294	JNIKZCRUUWNMPG-UHFFFAOYSA-N	299.374	2.761	0	50	CFAA	
CC(=O)NCC[C@@H]1CCCCN1CCCC(F)(F)F	1529159560	RWUVUQSMKASZFJ-LBPRGKRZSA-N	280.334	2.710	0	50	CFAA	
Cc1ccc(C)c2c(C)c(C(=O)N[C@H]3CC[C@H](N)C3)[nH]c12	216411263	LZEBUXAJFRNYRR-STQMWFEESA-N	285.391	2.703	0	50	CFAA	
N=C(NCc1cccnc1)NC12CC3CC(CC(C3)C1)C2	1615610918	QODYOUWFRLXOGF-UHFFFAOYSA-N	284.407	2.664	0	50	CFAA	
CCN(Cc1ccc(C(N)=O)cc1)C1CC(C)(C)C1	412036495	MLDIWGTZFABQLE-UHFFFAOYSA-N	260.381	2.796	0	50	CFAA	
NC(=S)Nc1ccc(OCc2ccccc2)cc1	2528135	TVUKNBBQSFMNAL-UHFFFAOYSA-N	258.346	2.921	0	50	CFAA	in-vitro
Cc1ccc(C)c([C@H](C)Nc2nnc(CN(C)C)o2)c1	1772706511	DAAWSJOWRWWTJX-LBPRGKRZSA-N	274.368	2.921	0	50	CFAA	
CC[C@H](CCC(C)=O)COC(=O)c1ccccc1C(=O)O	5925571	HCWNFKHKKHNSSL-GFCCVEGCSA-N	292.331	2.937	0	50	CFAA	in-man
CCNCC[C@H]1CCC(=O)N1C1C2CC3CC(C2)CC1C3	12209989	KZCXDOMHUMYMAN-PKSOCPPESA-N	290.451	2.802	0	50	CFAA	
O=C(C1CC1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1	12712235	ZJGHZNMBOPSOKE-GFCCVEGCSA-N	280.318	2.778	0	50	CFAA	
CCC(CC)(CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2)C(=O)O	1857532607	FZFFAXFTUFSAJJ-XQQFMLRXSA-N	279.380	2.596	0	50	CFAA	
CC(C)[C@@H]1N(c2ncnc3c2cnn3C)CC12CCCC2	408519703	SLCXCVGVQBUOHH-ZDUSSCGKSA-N	285.395	2.768	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(c2ccccc2C=O)CC1	2563691	FGJACYJASSSXNJ-UHFFFAOYSA-N	290.363	2.556	0	50	CFAA	in-vitro
Cc1nc2ccccc2nc1N1CCC([C@@H]2CCNC2)CC1	420253954	FJRJBMSOTFUDNH-OAHLLOKOSA-N	296.418	2.764	0	50	CFAA	
O=C(O)c1ccc2c(Br)cccc2n1	11804107	JEOYZEDYEKDXQG-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
Cc1nc(CCCNC(=O)[C@H]2CC[C@H](C(C)C)CC2)n[nH]1	240465883	GBCFTIMFVAVUNB-HDJSIYSDSA-N	292.427	2.624	0	50	CFAA	
O=C(OC1CCOCC1)c1c[nH]nc1-c1ccccc1F	156356892	NTQUISLTUJKLIS-UHFFFAOYSA-N	290.294	2.552	0	50	CFAA	
O=C(O)[C@@H]1CCN(c2ccnc3ccc(Cl)cc23)C1	262105619	JQRZNJYFJIGQSD-SECBINFHSA-N	276.723	2.799	0	50	CFAA	
NC(=O)c1cc(NC(=O)C[C@@H]2CCCC2(F)F)cs1	828287467	GHDCFQCUEYVRAL-ZETCQYMHSA-N	288.319	2.611	0	50	CFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(C(=O)O)o1	262283520	ZXDCOTPLHFIZNA-OUAUKWLOSA-N	277.320	2.771	0	50	CFAA	
CN(CCCc1ccccc1)CCc1cnn(C)c1	77265637	TWKWURKIIXLWIU-UHFFFAOYSA-N	257.381	2.527	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H](c3ncc[nH]3)C2)c(C)o1	77485533	ZDBCYMHOOLNHHL-GFCCVEGCSA-N	273.336	2.639	0	50	CFAA	
CCN1CC[C@@H](Nc2nnc(-c3ccccc3)s2)C1	823104909	UNJNBHBKAVQXCY-GFCCVEGCSA-N	274.393	2.711	0	50	CFAA	
CC[C@@H]1COCc2nnc(-c3c[nH]c4ccccc34)n21	2100555376	SUJJJILZXCEQAX-SNVBAGLBSA-N	268.320	2.908	0	50	CFAA	
COC(=O)c1cc(-c2c[nH]nc2C2CC2)cc2[nH]ncc12	2325799802	YMQKBCPMVFUQGL-UHFFFAOYSA-N	282.303	2.617	0	50	CFAA	
COc1ccc(O[C@H](C)C(=O)Nc2nccs2)cc1	119745	IECLHNCONYNWTB-SECBINFHSA-N	278.333	2.558	0	50	CFAA	
O=C(COc1ccc(Cl)cc1)NC1CCCC1	146558	AVPLQHVCPUYNKJ-UHFFFAOYSA-N	253.729	2.778	0	50	CFAA	
Cc1cc(C)nc(N(C)c2ccc(C(=O)O)cc2)n1	154269	CWDJNWNZJJKIBB-UHFFFAOYSA-N	257.293	2.560	0	50	CFAA	
O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc21	246562	NSBYJLRIIOPSLH-UHFFFAOYSA-N	277.320	2.577	0	50	CFAA	
CC(=O)Nc1c(Cl)n(C(C)=O)c2ccccc12	287092	APVRWJPHJGBMDM-UHFFFAOYSA-N	250.685	2.913	0	50	CFAA	
O[C@H](COC1C2CC3CC(C2)CC1C3)CN1CCCCC1	289784	IWOXKQDSRLCHQE-NFSPANSCSA-N	293.451	2.675	0	50	CFAA	
COC(=O)c1ccc(COC(=O)c2ccc(F)cc2)cc1	472056	PXBQBZJFMHIKSF-UHFFFAOYSA-N	288.274	2.969	0	50	CFAA	
CCN(CC)CCN1C(=O)CS[C@H]1c1ccccc1	1646624	IAWAYXPVALMEET-HNNXBMFYSA-N	278.421	2.602	0	50	CFAA	
COc1ccc(-c2noc(-c3cccnc3)n2)cc1OC	2205620	VJBYFKDDVOOMAW-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
CC1(C)CC(=O)c2cnc(NCc3ccco3)nc2C1	2447700	MOLAOSJPDDJIOI-UHFFFAOYSA-N	271.320	2.837	0	50	CFAA	
CCn1ncnc1-c1ocnc1Cc1ccccc1	2356156664	MALVYJBZJWLELP-UHFFFAOYSA-N	254.293	2.544	0	50	CFAA	
CCOc1ccc(OCCOCCN2CCCC2)cc1	3000485	SXNXFLSCMKXKSW-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
COCCNCCOc1cc(C)ccc1C(C)(C)C	3003571	BWWYNOHBCXSVEJ-UHFFFAOYSA-N	265.397	2.907	0	50	CFAA	
CCOc1cc(CNC)cc(Br)c1OCC	4657517	ZNRYAVJOBMDUKR-UHFFFAOYSA-N	288.185	2.966	0	50	CFAA	
CCS(=O)(=O)Nc1ccc(Br)c(C)c1	6502325	WREQOENLGRNXBO-UHFFFAOYSA-N	278.171	2.519	0	50	CFAA	
COc1ccc(C)cc1S(=O)(=O)N1CCCC[C@@H]1C	7668056	BPDZSCAVENZIEL-LBPRGKRZSA-N	283.393	2.567	0	50	CFAA	
CCOc1ccc(CNCC2CSC2)cc1F	864087626	XSZHUDGPOTWYFQ-UHFFFAOYSA-N	255.358	2.677	0	50	CFAA	
COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C	9140094	PCFRIBGQAHMKGW-UHFFFAOYSA-N	299.326	2.662	0	50	CFAA	
c1cncc(-c2nc3c(cnn3Cc3cccs3)[nH]2)c1	20776705	YQIIFXPRTQPKJK-UHFFFAOYSA-N	281.344	2.931	0	50	CFAA	
O=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CC[C@H]1C2	105190519	RXSFIKYJDZDXFU-GKODAQOPSA-N	285.343	2.733	0	50	CFAA	
CCOC(=O)C1[C@H]2CC(OCc3ccccc3)C[C@H]12	100768730	WYVSDEXSIHSXFJ-GQKFXUNGSA-N	260.333	2.791	0	50	CFAA	
CC(C)c1nc(-c2nccn2CCCn2ccnc2)co1	67854827	VVXFBPOTENUEDO-UHFFFAOYSA-N	285.351	2.948	0	50	CFAA	
Cn1cc(CN2CC[C@@H](Oc3cccc(Cl)c3)C2)cn1	120167822	WKHSVDYIJCJLJO-OAHLLOKOSA-N	291.782	2.727	0	50	CFAA	
CCSc1ccccc1NC(=O)[C@@H]1CCOC1	69356895	RCNOQIMATWNMLG-SNVBAGLBSA-N	251.351	2.774	0	50	CFAA	
C[C@H](C(=O)NCc1ccc2ccccc2n1)C1CC1	357208953	XCIQJUNDXIKKEU-NSHDSACASA-N	254.333	2.897	0	50	CFAA	
O=C(CS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	1396956	ZQHHSDQGUHLXIO-UHFFFAOYSA-N	296.294	2.621	0	50	CFAA	
CC(C)OC(=O)N1CCCC[C@H]1CCn1cccn1	72135304	JAFRHFGWODWWTE-ZDUSSCGKSA-N	265.357	2.673	0	50	CFAA	
CC(C)NC(=O)c1cc(F)cc(Br)c1	36393815	RFIKBWRPBXJMDY-UHFFFAOYSA-N	260.106	2.726	0	50	CFAA	
CCc1cc(N(C)Cc2ccno2)n2nc(C)c(C)c2n1	72419122	PZUNLTRGXXJFOE-UHFFFAOYSA-N	285.351	2.533	0	50	CFAA	
COCCC[C@@H]1CCCN(C(=O)Cc2ccsc2)C1	77565890	GSBOERXKOCJRMO-ZDUSSCGKSA-N	281.421	2.956	0	50	CFAA	
CCCc1ccc(CN(C)CCN2CCCCC2=O)o1	216089952	FTXOBMXISUUYIL-UHFFFAOYSA-N	278.396	2.676	0	50	CFAA	
NC[C@H]1CCCCN1C(=O)/C=C/c1cccc2cccnc12	237955615	YDRJSEZREZCWEM-ZNFPLGDCSA-N	295.386	2.588	0	50	CFAA	
Cc1cc(C(=O)N2CCC(F)(F)CC2)cc(C)n1	216197292	XBWMUHFKDZXLCP-UHFFFAOYSA-N	254.280	2.570	0	50	CFAA	
Cc1ccc(Cc2noc([C@@H]3CCCOC3)n2)s1	289136893	NQOAXHLHRLQSJA-SNVBAGLBSA-N	264.350	2.924	0	50	CFAA	
CC(C)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O	221037189	BKFJZJKISZFSED-GHMZBOCLSA-N	271.357	2.743	0	50	CFAA	
O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(CCn2cccn2)CC1	82136751	VAXZRHBSHGRIDO-IXDOHACOSA-N	299.418	2.724	0	50	CFAA	
CCc1nccn1CCC(=O)NCCc1ccc(C)s1	222666107	UZIMPLULBIDEJG-UHFFFAOYSA-N	291.420	2.564	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(c2ccc(N)cn2)CC1	85224524	XVFBFTRNOMROEW-UHFFFAOYSA-N	277.368	2.778	0	50	CFAA	
CCC(CC)NC(=O)N1CC[C@H](n2nc(C)cc2C)C1	426398959	BPLAICUFEXNTEO-AWEZNQCLSA-N	278.400	2.645	0	50	CFAA	
CSCCC(=O)N1CCC[C@H](c2nccn2C(C)C)C1	95359304	AAFQWWCQIHCOGQ-ZDUSSCGKSA-N	295.452	2.923	0	50	CFAA	
CCN(Cc1cccc(C(=O)O)n1)[C@H]1CCOC(C)(C)C1	97729504	PFGLTAWPBTZFHO-ZDUSSCGKSA-N	292.379	2.559	0	50	CFAA	
FC(F)(F)Oc1cccc(-c2nc3c([nH]2)CCNC3)c1	97730121	ARLACPPSZNBUCB-UHFFFAOYSA-N	283.253	2.621	0	50	CFAA	
CSCc1nc(CNC(=O)[C@@H]2CC2(C)C)cs1	97307466	IZSVMUVGACXPEW-VIFPVBQESA-N	270.423	2.668	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1CCNc1ncccc1F	439606624	KTXIJSAKOAQJOV-TXEJJXNPSA-N	251.349	2.896	0	50	CFAA	
O=C([C@@H]1C[C@H]2CC[C@H]1O2)N1CCCc2c(F)cc(F)cc21	265073838	KZGVQRYQDWYAFW-IXPVHAAZSA-N	293.313	2.812	0	50	CFAA	
Cc1cnc(C)c(NC[C@@H]2CCN(C3CCCC3)C2)n1	534652457	CVFFWYLGNHEGAE-AWEZNQCLSA-N	274.412	2.770	0	50	CFAA	
CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CN)O2	299772829	BDOZCXPFERVCLT-AWEZNQCLSA-N	267.328	2.818	0	50	CFAA	
C[C@@H](C1CCN(CC2(C)CCOCC2)CC1)N1CCCC1	821745995	DZIUFTFLHGNWLT-INIZCTEOSA-N	294.483	2.999	0	50	CFAA	
Cc1cc(C(=O)Nc2ccc(Br)cc2)no1	426276	ACCWZDOPNPJDSQ-UHFFFAOYSA-N	281.109	2.998	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N[C@H](C)C1=CCCCC1	827847814	YQJSQGINTQRQQJ-SNVBAGLBSA-N	261.369	2.574	0	50	CFAA	
Clc1cccc(OC2CN([C@@H]3CCCOC3)C2)c1	584886316	GATKOVARPPNUDG-GFCCVEGCSA-N	267.756	2.582	0	50	CFAA	
O=c1c2cccnc2ncn1[C@H]1CCCc2ccccc21	584897236	OTQAPCIUXYIPGU-HNNXBMFYSA-N	277.327	2.717	0	50	CFAA	
CC[C@@H](NC(=O)/C=C/c1ccccc1)c1ncc(C)[nH]1	670465874	WWLUCGZVINKAMW-ATWMFIQVSA-N	269.348	2.999	0	50	CFAA	
Cc1ccc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)n1	1875321299	CIUVXMGZXLDMPV-AWEZNQCLSA-N	282.343	2.725	0	50	CFAA	
COC(=O)c1cc2c(Cl)ccnc2cc1OC	72193720	DDDSGYZATMCUDW-UHFFFAOYSA-N	251.669	2.683	0	50	CFAA	in-vitro
Cc1ccc(S[C@@H](C)C(=O)N(C)CC2(C)COC2)cc1	952962376	AYSGPEBHTKFRPO-ZDUSSCGKSA-N	293.432	2.971	0	50	CFAA	
COc1ccccc1[C@H](C)N(C)Cc1cccnc1N	952868535	BMTJDELSWLNAPB-LBPRGKRZSA-N	271.364	2.865	0	50	CFAA	
Cc1ccc(CN[C@H](C)c2nncn2C)c2cccnc12	952983665	QIXVMJSJDVZDFX-GFCCVEGCSA-N	281.363	2.523	0	50	CFAA	
O=C(c1cccc2nc(O)[nH]c12)N1CCC2(CCCC2)C1	1361944125	LGTBNIPBULFERV-UHFFFAOYSA-N	285.347	2.675	0	50	CFAA	
OCc1ccccc1N1CCN(Cc2ccccc2)CC1	54965274	XMNZIYACKKYLJK-UHFFFAOYSA-N	282.387	2.501	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)CC[C@H]1C1CCC1	1535538958	ODAJERWGGIOSPD-RYUDHWBXSA-N	283.368	2.887	0	50	CFAA	
CCn1c(NCc2c[nH]nc2C)nc2ccccc21	185740995	FDAIFYYYSGAOST-UHFFFAOYSA-N	255.325	2.700	0	50	CFAA	
CC1(C)CC[C@H](C(=O)NCc2ccccc2Cl)O1	278272545	PAFXTJPIXPOWHF-GFCCVEGCSA-N	267.756	2.914	0	50	CFAA	
CC/C=C(\C)C(=O)NC1(CC(=O)O)CCCCC1	213357118	UPFKZTSIYRBFJZ-YRNVUSSQSA-N	253.342	2.637	0	50	CFAA	
CC1(C)CNC(=O)[C@H]1NCc1csc2ccccc12	585117080	QLCCOFUQUJNEFV-CYBMUJFWSA-N	274.389	2.516	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)c1cn2ccnc2s1	188788864	BPCMOUCDDZXTHE-UHFFFAOYSA-N	288.332	2.822	0	50	CFAA	
CCN(CC)C(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O	225456129	RBXLPAULWGGBDB-UHFFFAOYSA-N	284.359	2.832	0	50	CFAA	
C=CC(=O)N[C@H]1CCCCCN(Cc2ccccc2)C1	709619555	QPOFVZRQWYSCLL-INIZCTEOSA-N	272.392	2.733	0	50	CFAA	
CC(C)c1nnc(Cn2ccc3ccsc3c2=O)o1	193769718	XEYASSMTUCESAJ-UHFFFAOYSA-N	275.333	2.618	0	50	CFAA	
CCc1nc(C)c(-c2nccn2[C@@H]2CCSC2)[nH]1	1875247034	JEFBPKRYCLFNFA-SNVBAGLBSA-N	262.382	2.822	0	50	CFAA	
CC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1	143035	FGFHDNIGKVTTLC-UHFFFAOYSA-N	260.314	2.722	0	50	CFAA	in-vitro
O=C(O)c1cc(Br)c(Cl)cc1F	2567813	GJVIVXZNTOVQRG-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
Cc1nscc1[C@H](C)NCC1([C@H](O)C(C)C)CC1	1615588886	UKFSXNFBTVGGHR-GXFFZTMASA-N	268.426	2.899	0	50	CFAA	
Cc1cnnc(N(C)Cc2ccccc2CN(C)C)c1C	1857671138	PKCMSXMYLRMFQJ-UHFFFAOYSA-N	284.407	2.791	0	50	CFAA	
COc1ccccc1[S@](=O)NC1CCCCC1	5362015	GTQYPSODWLXDOU-QGZVFWFLSA-N	253.367	2.640	0	50	CFAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1	12138573	GJKANVXWBBNMTA-UHFFFAOYSA-N	274.364	2.907	0	50	CFAA	
O=C(c1ccco1)N1CCc2[nH]c3ccccc3c2C1	12296871	RLPVGJGLQSLUHN-UHFFFAOYSA-N	266.300	2.959	0	50	CFAA	biogenic
Cc1scc(C(=O)NCCN2CCCCC2)c1C	16602392	WYNSZVMPGXUPCI-UHFFFAOYSA-N	266.410	2.581	0	50	CFAA	
Cc1cc(C)cc(CSc2nnc(C)c(O)n2)c1	18206954	GNBWYDFWLVCSEM-UHFFFAOYSA-N	261.350	2.795	0	50	CFAA	
CCC[C@@]1(CO)CN(C/C=C/c2ccccc2)CC[C@H]1O	1857719539	OBYZYVRDWBGXLE-LJFWHQRKSA-N	289.419	2.545	0	50	CFAA	
O=C(O)[C@H]1CN(C(=O)c2cccs2)c2ccccc21	133870991	FUFLJNANXVYAJI-JTQLQIEISA-N	273.313	2.577	0	50	CFAA	
N[C@@H](CC(=O)O)c1cccc(Oc2ccccc2)c1	265983	DOHHGYXZPWMNKT-AWEZNQCLSA-N	257.289	2.953	0	50	CFAA	biogenic,in-vitro
Cc1nnc(SCC(=O)Nc2ccccc2F)s1	375359	UWWMTNGMIDJSIF-UHFFFAOYSA-N	283.353	2.716	0	50	CFAA	
Cn1cc(-c2cncc(C(=O)NCC3CCCCC3)c2)cn1	363503632	JVSVERQOSULMIH-UHFFFAOYSA-N	298.390	2.792	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)O)CN(c2cncc(-c3ccccc3)n2)C1	263198886	MEMGIFFDMHTXEE-TZMCWYRMSA-N	297.358	2.691	0	50	CFAA	
O=C(O)c1ccc(C(=O)N2CC=C(c3ccccc3)C2)cc1	821542680	CEPAUTBCVHBALF-UHFFFAOYSA-N	293.322	2.924	0	50	CFAA	
Cc1noc(-c2ccnc(-c3cccc(CC(=O)O)c3)c2)n1	1242262341	INYQBBHNMWAMBS-UHFFFAOYSA-N	295.298	2.734	0	50	CFAA	
CCc1cc(N2CCC[C@](CC)(CO)C2)nc(CC)n1	929084971	QHVXTQZBYUVGFM-INIZCTEOSA-N	277.412	2.590	0	50	CFAA	
COc1cc([C@H](C)N[C@@H](C)[C@H]2CCOC2)ccc1F	110700608	FLOAITLRNRQRGY-GVXVVHGQSA-N	267.344	2.910	0	50	CFAA	
Cc1nc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)oc1C	225451480	DJUFAQLPCAOSKV-AVGNSLFASA-N	278.352	2.509	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccncc1Cl	227218768	PRHRHWBVTOLORV-SWHYSGLUSA-N	294.782	2.953	0	50	CFAA	
CCC[C@H](C)NC(=O)CN1CC[C@@H](c2ccccc2)C1	229720610	HKLWRDKEQSPEPS-GOEBONIOSA-N	274.408	2.781	0	50	CFAA	
Cc1nc(CN2CCN(c3cccs3)CC2)cs1	121495734	QEKRUQIDUYNAAJ-UHFFFAOYSA-N	279.434	2.835	0	50	CFAA	
CC1(C)CCC(CN2CCC[C@H]2C(=O)NC2CC2)CC1	350971546	NCJDWYLSGXNDKK-HNNXBMFYSA-N	278.440	2.946	0	50	CFAA	
CO[C@H]1CCCN(Cc2ccnc(Cl)c2)CC1	363678292	SVDCPQHRFORLLI-LBPRGKRZSA-N	254.761	2.736	0	50	CFAA	
CN1C(=O)O[C@](C)(CC(C)(C)c2ccccc2)[C@@]1(C)O	1430468	FRRWRMYXMRPKQN-HZPDHXFCSA-N	277.364	2.904	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@H](CC(=O)O)C1	140599426	NIMCENZKSRCKGF-UWVGGRQHSA-N	257.330	2.545	0	50	CFAA	
COc1ccc(NC(=O)c2ccncc2)cc1Cl	262193	BNVSXOFUSWLSOZ-UHFFFAOYSA-N	262.696	2.996	0	50	CFAA	
CCc1cc(C(=O)COc2ccccc2)c(O)cc1O	302209	CFUDGFAALANVLB-UHFFFAOYSA-N	272.300	2.922	0	50	CFAA	
Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3)CC2=O)cc1	315173	NEOPHKNALQAXPW-CQSZACIVSA-N	294.354	2.987	0	50	CFAA	
COc1ccc(OCC(=O)N(C)c2ccccc2)cc1	466788	MPZAGIAQCVOIEU-UHFFFAOYSA-N	271.316	2.737	0	50	CFAA	
O=C(CCSc1ccc(Cl)cc1)N1CCOCC1	478682	AOGDQIMNZHQBNB-UHFFFAOYSA-N	285.796	2.681	0	50	CFAA	
O=C1NC[C@@H](Cn2c3ccccc3c3ccccc32)O1	2290929	NKBFLGPNSUSSBL-NSHDSACASA-N	266.300	2.903	0	50	CFAA	
Cn1cccc1CNCCc1c[nH]c2ccccc12	2466097	JMDFJNUSALBEDM-UHFFFAOYSA-N	253.349	2.839	0	50	CFAA	in-vitro
CO[C@H]1CCCN(Cc2ccc(-c3cnn(C)c3)cc2)C1	2356151084	QHPOVMCGGWBWEH-KRWDZBQOSA-N	285.391	2.698	0	50	CFAA	
O=C(CSCc1c(F)cccc1Cl)NC1CC1	2875197	BOIAUQDXBFERRS-UHFFFAOYSA-N	273.760	2.991	0	50	CFAA	
COc1ccc(C(=O)Nc2cc(C)ccc2O)c(OC)c1	2880859	PCCFBBFBPIXYPA-UHFFFAOYSA-N	287.315	2.970	0	50	CFAA	
C[C@]1(C(=O)Oc2ccccc2)Cc2ccccc2C(=O)O1	2883108	BIMIILBOOWLVDE-QGZVFWFLSA-N	282.295	2.764	0	50	CFAA	
Cc1nn(C)c(C)c1CN1Cc2ccccc2CCC1=O	2356165633	LVJACOJCLRFQDU-UHFFFAOYSA-N	283.375	2.512	0	50	CFAA	
CO[C@@H](C(=O)Nc1ccccc1C(=O)O)c1ccccc1	4673418	MONPIRQAWYDGGV-CQSZACIVSA-N	285.299	2.711	0	50	CFAA	
CCc1ccc([C@@H]2N=C(N)Nc3nc4ccccc4n32)cc1	4741621	NECLLPGGFZTLRT-OAHLLOKOSA-N	291.358	2.886	0	50	CFAA	
COc1ccccc1CCNC(=O)Cc1ccccc1C	6725980	RZBVMDWPUVQXRE-UHFFFAOYSA-N	283.371	2.905	0	50	CFAA	
COc1ccc(C(=O)Nc2ccccc2)c(OC)c1	7609463	CXECYLDSUKZKNF-UHFFFAOYSA-N	257.289	2.956	0	50	CFAA	
COC1CC(CSCC(=O)Nc2cccc(F)c2)C1	863405508	XCMHIFWBZNDPNI-UHFFFAOYSA-N	283.368	2.922	0	50	CFAA	
COc1ccc(-c2cc(C(=O)O)no2)cc1Cl	8733294	FPYKGDBQLBWTLI-UHFFFAOYSA-N	253.641	2.702	0	50	CFAA	
Cc1cccc(C(C)(C)CNC(=O)NC(C)(C)CCN)c1	422599293	QGXHEEJFBOLPAF-UHFFFAOYSA-N	291.439	2.699	0	50	CFAA	
C[C@H](C(=O)N[C@H]1c2ccccc2CC[C@@H]1C)c1ccnn1C	421497787	RFGMAADNYQSCGM-GDZNZVCISA-N	297.402	2.963	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@]2(C1)C(=O)Nc1ccccc12	21986592	FHCRLRHLKXXJJZ-MRXNPFEDSA-N	288.347	2.517	0	50	CFAA	
CCCCC(=O)N1CCN(Cc2ccccc2)CC1	20149318	SYLVANJPIAHUIM-UHFFFAOYSA-N	260.381	2.521	0	50	CFAA	
c1ccn2c([C@@H]3CCCN(Cc4cscn4)C3)nnc2c1	172556324	YTEBMJLVPWQMJG-GFCCVEGCSA-N	299.403	2.565	0	50	CFAA	
Clc1nc(Cl)c2cnn([C@@H]3CCCCO3)c2n1	113013851	VMIPTJUFAWNUEU-ZETCQYMHSA-N	273.123	2.832	0	50	CFAA	
CCn1c(CN2CCc3ccccc3C2)n[nH]c1=S	23550101	UEYRRIGBJUUYAP-UHFFFAOYSA-N	274.393	2.519	0	50	CFAA	
Cc1nc2c(c(NC[C@H](C)c3ccccc3)n1)CCNC2	67447299	RLZBQIFLYYPESY-LBPRGKRZSA-N	282.391	2.646	0	50	CFAA	
C[C@@H]1[C@H](C(=O)Nc2cccc(C(N)=O)c2)[C@H]1c1ccccc1	430091932	VKDDUMAWIPVONE-XZJROXQQSA-N	294.354	2.774	0	50	CFAA	
CCS[C@H](C)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1	67920739	LPHIPDIXSIEASD-SNVBAGLBSA-N	293.436	2.758	0	50	CFAA	
COc1ccc(OS(=O)(=O)CC23CCC(CC2)C3)cc1	253430332	YAEXQODUOWFYLO-UHFFFAOYSA-N	296.388	2.984	0	50	CFAA	
CNC(=O)Cc1ccc(-c2cccc(C(C)=O)c2)cc1	67982121	XPBXNPXWRSLTIK-UHFFFAOYSA-N	267.328	2.845	0	50	CFAA	
Cc1cn2nc(N3CC(C)(C)[C@@H]3C(C)C)sc2n1	253432929	PYXZROFXUPUFSX-JTQLQIEISA-N	264.398	2.970	0	50	CFAA	
Cc1cc(C)nc(N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)n1	253417070	LPLXHZMRFSSITA-LSDHHAIUSA-N	287.338	2.545	0	50	CFAA	
C[C@]1(C(=O)N2CCCCCC2)CC1(Cl)Cl	2115670	UFXCJTODPZRFIG-SNVBAGLBSA-N	250.169	2.973	0	50	CFAA	
Cc1cc(CCCC(=O)N2CCNC[C@@H]2C)c(C)s1	125575905	QKHWXYKNIAVPCJ-NSHDSACASA-N	280.437	2.508	0	50	CFAA	
CC[C@H](C)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1	363273734	UBXXQBJEGXFVLT-ZDUSSCGKSA-N	292.398	2.952	0	50	CFAA	
CS[C@H](C)CCN(C)CCc1c(C)n[nH]c1C	216213551	HDADJGMQBMKRAW-SNVBAGLBSA-N	255.431	2.642	0	50	CFAA	
COc1ccc(CN2CC[C@@H](c3nc(C)no3)C2)cc1F	332082412	OCBPRDGNTFQIDI-GFCCVEGCSA-N	291.326	2.515	0	50	CFAA	
C[C@@H](N)C(=O)N(C)c1ccc(Oc2ccccc2)cc1	156383036	JVFAFLGRTKZDIP-GFCCVEGCSA-N	270.332	2.789	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN1C(=O)Nc1cc(F)ccc1C	213943155	GBHCYGYOEIGHJV-HNNXBMFYSA-N	294.326	2.995	0	50	CFAA	
CN(C)c1cc(-c2ccc(F)cc2)nc2ccnn12	72406978	LUVOYTHZHWXWIE-UHFFFAOYSA-N	256.284	2.601	0	50	CFAA	
O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)[C@@H]1CCNC1	262652176	VLDGYXZFTQRHMY-CYBMUJFWSA-N	297.358	2.767	0	50	CFAA	
CCc1ncnc(N2CCS[C@H](C)[C@@H]2C)c1F	240934393	JBURTTSCGUJSJM-DTWKUNHWSA-N	255.362	2.508	0	50	CFAA	
CCSCc1ccc(NC(=O)N2CCC[C@H]2CO)cc1	455849769	BKBREJYVQPREPP-AWEZNQCLSA-N	294.420	2.928	0	50	CFAA	
c1ccc2[nH]c(CN3CCCn4cncc4C3)cc2c1	72128247	PSVDHDAJAJARHI-UHFFFAOYSA-N	266.348	2.770	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@H]1c1cccc(F)c1	608578348	MIGWKHIQDUYWTC-HNNXBMFYSA-N	287.338	2.682	0	50	CFAA	
CNC[C@@H]1CCN(C(=O)/C=C(\C)c2ccccc2Cl)C1	179017624	AFAYLSLFQRBWHD-SRXBQZRASA-N	292.810	2.811	0	50	CFAA	
CCc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1	177481292	CTVQSUWXZOYVGS-UHFFFAOYSA-N	286.335	2.927	0	50	CFAA	
c1cn(-c2ccc(-c3nccn3C[C@@H]3CCCO3)cc2)cn1	82137588	IYHBHCSKWGXACO-INIZCTEOSA-N	294.358	2.915	0	50	CFAA	
CN(Cc1cc(C2CC2)n[nH]1)Cc1nc2ccccc2[nH]1	97638091	RYZNVAGDBUMZOV-UHFFFAOYSA-N	281.363	2.795	0	50	CFAA	
CCn1cc(NC(=O)N2CCC[C@@H](CSC)C2)cn1	97347318	AJHHMROSLIZIPN-LLVKDONJSA-N	282.413	2.510	0	50	CFAA	
c1ccc(-c2n[nH]cc2-c2nc([C@@H]3CCOC3)no2)cc1	96140535	RYTXSEGWGLBJHN-LLVKDONJSA-N	282.303	2.631	0	50	CFAA	
CCc1ccccc1OC1CN(C(=O)[C@H](C)SC)C1	91587413	HNQNWMVCGJDDLS-NSHDSACASA-N	279.405	2.590	0	50	CFAA	
Cc1ccccc1CCc1nc([C@@H]2CCOC2)no1	96166564	UCHVOZBBZZNYMN-CYBMUJFWSA-N	258.321	2.667	0	50	CFAA	
C[C@@H](NC[C@H](O)Cn1cccn1)c1ccc2ccccc2c1	181507668	FJQMOSMNJOJJOC-KDOFPFPSSA-N	295.386	2.748	0	50	CFAA	
COC(=O)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O	97756896	UEDZAAPTBWNOSU-UHFFFAOYSA-N	272.087	2.622	0	50	CFAA	
C[C@@H](Cc1cnccn1)N(C)CCCc1ccco1	244719261	MAALSPYOACYKEL-ZDUSSCGKSA-N	259.353	2.565	0	50	CFAA	
C[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)[C@H]1CN	299741479	FEKWLICUHGASAC-MPESAESLSA-N	290.382	2.515	0	50	CFAA	
O=C(O)[C@@H]1CC[C@H](C(=O)N2CC=C(c3ccccc3)CC2)C1	261773804	OYAQNANWVGTJTA-JKSUJKDBSA-N	299.370	2.803	0	50	CFAA	
CCN1CCCC[C@H]1CNCc1ccnn1-c1ccccc1	447936633	QQEDWIBTDFKGBZ-KRWDZBQOSA-N	298.434	2.836	0	50	CFAA	
c1ccc(CNCc2cccc(OC[C@H]3CCOC3)c2)nc1	299760406	GJWLHEMYRFIZQN-INIZCTEOSA-N	298.386	2.787	0	50	CFAA	
CC[C@@H](O)Cn1nc(-c2ccccc2)nc1C1CCC1	670461048	CMWWKUBIXRBDIS-CQSZACIVSA-N	271.364	2.984	0	50	CFAA	
O=C(O)c1cc(Cl)c(Br)cc1F	67802823	FQYCZAHBPRQWRR-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
CC[C@@H](Nc1cccnc1Cl)c1nc(COC)no1	874435288	QTFOHLBLFFYAAW-MRVPVSSYSA-N	282.731	2.828	0	50	CFAA	
Cc1noc(C2CC2)c1NCc1cnc2n1CCC2	952885674	WWTQMSUBRLHCBW-UHFFFAOYSA-N	258.325	2.615	0	50	CFAA	
O=C(N[C@@H]1CCCSC1)c1oc2ccccc2c1CO	952992542	QKVMYGZCAMKFDK-SNVBAGLBSA-N	291.372	2.551	0	50	CFAA	
O=c1ccccn1-c1ccc(NCc2cocn2)c(F)c1	1875336427	ZQTCNKNBDVHRJW-UHFFFAOYSA-N	285.278	2.577	0	50	CFAA	
Cc1nc(-c2ccc(-n3cccn3)cc2)n2c1CCC2	1875309739	LIPXJCLWFGXUGJ-UHFFFAOYSA-N	264.332	2.990	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1oc(C)nc1C	952969014	QFLUUUYCCJYWPY-CYBMUJFWSA-N	273.336	2.910	0	50	CFAA	
CCC1(Cn2cc(-c3csc(C4CC4)n3)nn2)COC1	887390218	BBFVGFMDTVTNJX-UHFFFAOYSA-N	290.392	2.706	0	50	CFAA	
c1ccc([C@H]2CN(c3cnc4ccccc4n3)CCN2)cc1	1307214814	URBYBOLMAOTHCL-QGZVFWFLSA-N	290.370	2.781	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](C[C@H]1CCCCN1)C(F)(F)F	1775954818	LWUGKUUNTUKGML-NXEZZACHSA-N	296.333	2.974	0	50	CFAA	
O=C(NCc1cccc(O)c1)OCc1ccccc1	42684523	LQSKRMJMDBYZAY-UHFFFAOYSA-N	257.289	2.819	0	50	CFAA	in-vitro
O=C(O)[C@H]1C[C@H]1Cc1cccc(Br)c1	215902799	GMUDHMQOMVFBPE-SCZZXKLOSA-N	255.111	2.712	0	50	CFAA	
O=C(NCc1ccc(C(F)F)cc1)NC[C@H]1CC[C@H](O)C1	191450056	BNZSYCTTYXMIJJ-AAEUAGOBSA-N	298.333	2.584	0	50	CFAA	
Cc1cc(C(=O)Nc2cnn(C3CCCC3)c2C)cnn1	192748310	GMUDKVHWSUJEOC-UHFFFAOYSA-N	285.351	2.657	0	50	CFAA	
COC[C@H](NCc1ccnn1C)c1ccc(Cl)cc1	193282546	RBOIFOWYTDUYSI-AWEZNQCLSA-N	279.771	2.551	0	50	CFAA	
CN(CCC1CCOCC1)Cc1ccc(C(=O)O)cc1	97594958	SDYIYMDTBPQOKI-UHFFFAOYSA-N	277.364	2.633	0	50	CFAA	
O=C(c1cc[nH]c1)N1CCC([C@@H](O)c2cccs2)CC1	1506415494	XZLPUWXTSAUDOE-CQSZACIVSA-N	290.388	2.662	0	50	CFAA	
COc1ccc(N[C@@H](C)c2ccncc2OC)cn1	1857529442	VGBLDAQNPURGIP-JTQLQIEISA-N	259.309	2.667	0	50	CFAA	
Cc1nccc(NCc2cnn(-c3ccccc3C)c2)n1	1704313401	MGLVDLYGYOODLR-UHFFFAOYSA-N	279.347	2.891	0	50	CFAA	
CC(C)c1ncc(C(=O)N[C@]2(C)CCCOC2)s1	334964340	OEAANXFQNCZDCL-CYBMUJFWSA-N	268.382	2.565	0	50	CFAA	
COC[C@H](NC(=O)N1CC2(CC2)C1)c1ccc(Cl)cc1	1615588536	QZDVWJXHXYNMIX-ZDUSSCGKSA-N	294.782	2.833	0	50	CFAA	
Cc1nn2cccnc2c1-c1cn(C)nc1C(C)C	1616039700	UKHKYBMHXZXFKE-UHFFFAOYSA-N	255.325	2.562	0	50	CFAA	
O=C(NCc1[nH]nc2ncccc12)C1CCCCCC1	1772808551	SVZHZZZKLZAZDM-UHFFFAOYSA-N	272.352	2.545	0	50	CFAA	
COC[C@@H]1CCN(CCOc2ccccc2Cl)C1	20600842	QLIXWKCOISIUTQ-GFCCVEGCSA-N	269.772	2.687	0	50	CFAA	
CSc1ccc(CN2CCO[C@@H](CCN(C)C)C2)cc1	11935056	KEOAWLUEGHQKPG-HNNXBMFYSA-N	294.464	2.561	0	50	CFAA	
Cc1csc(N2C(=O)c3ccc(Cl)cc3C2=O)n1	5010380	WBLHGOWSSXLLCB-UHFFFAOYSA-N	278.720	2.906	0	50	CFAA	
O=C(Nc1cc(-c2ccccc2)n[nH]1)c1cccnc1	5323589	JGBXPAGDBKWLFD-UHFFFAOYSA-N	264.288	2.724	0	50	CFAA	
COc1cccc(C(=O)O[C@@H]2C[C@@H](C)N(C)C[C@@H]2C)c1	12436818	GZVRRJMREYBBIV-YWPYICTPSA-N	277.364	2.581	0	50	CFAA	
COc1ccc(C(=O)NCCCN2CCCCCC2)cc1	13645905	RCOYFHPYGKDDCJ-UHFFFAOYSA-N	290.407	2.691	0	50	CFAA	
O=C(NC[C@@H]1NCCc2ccccc21)C1CCCCC1	19201941	NZUKSVDRTKIQDY-INIZCTEOSA-N	272.392	2.570	0	50	CFAA	
O=C(CC=Cc1ccc(F)cc1)N[C@H]1CC[C@@H](C(=O)O)C1	1857532006	ZURMBYWMZBFWHT-OCCSQVGLSA-N	291.322	2.599	0	50	CFAA	
Cc1n[nH]c(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1	1857532378	PZESIJJCFOTOPR-UHFFFAOYSA-N	286.335	2.809	0	50	CFAA	
COc1cnc(C)cc1C(=O)N1CCC[C@H]1c1cccnc1	1857678878	BYONINPOWJJLFZ-HNNXBMFYSA-N	297.358	2.771	0	50	CFAA	
Cc1cc(=O)nc(-c2ccc(-c3cncc(O)c3)cc2)[nH]1	1875239818	QOSLHNIIVOTBBM-UHFFFAOYSA-N	279.299	2.513	0	50	CFAA	
O=C(O)c1cc(-c2cccnc2)nc2ccccc12	35836	XQNXXNNXRWYNAS-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	in-vitro
CC(=O)OCC(=O)CC12CC3CC(CC(C3)C1)C2	4256866	LYIHZFDMOUZVTF-UHFFFAOYSA-N	250.338	2.725	0	50	CFAA	
Cc1ccsc1C(=O)N(C)C[C@@H]1CCc2nccn2C1	328630698	QEWGIJZTHAZXCK-LBPRGKRZSA-N	289.404	2.588	0	50	CFAA	
CN(Cc1noc(C2CC2)n1)C(=O)[C@H]1CCCCC1(F)F	334029056	JMNCHNUJQFIFHT-SNVBAGLBSA-N	299.321	2.731	0	50	CFAA	
Cc1ccc(CCCC(=O)N2CC[C@@](C)(C(=O)O)C2)s1	237692755	COXCWUOKFFUHAZ-OAHLLOKOSA-N	295.404	2.702	0	50	CFAA	
Cc1cc(-c2noc(C[C@@H]3CCCOC3)n2)cc2nc[nH]c12	585084195	IFKXLJGHBQZBLC-NSHDSACASA-N	298.346	2.890	0	50	CFAA	
CCNS(=O)(=O)c1cc(Cl)c(OCC)cc1Cl	6702694	XYOWBYXSZWLTIW-UHFFFAOYSA-N	298.191	2.690	0	50	CFAA	
NC(=O)[C@H]1CCCN(Cc2cccc(Cl)c2Cl)C1	757308	HKTANZFQTNNOIG-JTQLQIEISA-N	287.190	2.691	0	50	CFAA	
O[C@H](CNC1Cc2ccccc2C1)c1ccc(F)cc1	124867100	TVTHIYFQJDGJGP-QGZVFWFLSA-N	271.335	2.616	0	50	CFAA	
CC[C@@H](C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl	234044030	CEOQPJQKXZQQBB-NSHDSACASA-N	269.728	2.584	0	50	CFAA	
CN(C)c1ccc([C@@H](O)Cc2nc3ccccc3n2C)cc1	84633	XLLVFCQSURIOHM-KRWDZBQOSA-N	295.386	2.915	0	50	CFAA	
O=S(=O)(NCc1ccccn1)c1cccc2ccccc12	313574	LYUIYUXDRYTIOE-UHFFFAOYSA-N	298.367	2.713	0	50	CFAA	in-vitro
FC(F)(F)c1noc(CN2CCc3ccccc3CC2)n1	2100533830	HJSDGZMAJVMHLM-UHFFFAOYSA-N	297.280	2.689	0	50	CFAA	
Cc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1	153127	OWPCMQKRJFNLHF-UHFFFAOYSA-N	255.104	2.848	0	50	CFAA	
O=C(Cn1cnc2ccccc2c1=O)c1ccc(Cl)cc1	171458	NZJCGHMLFLPXET-UHFFFAOYSA-N	298.729	2.933	0	50	CFAA	
COc1cccc(-n2c(C)nc3ccccc3c2=O)c1	181483	QWPJETBTMFVUMU-UHFFFAOYSA-N	266.300	2.703	0	50	CFAA	
COc1cccc(OC)c1C(=O)N1CCc2ccccc2C1	209195	AZBVZHWQENTGBH-UHFFFAOYSA-N	297.354	2.902	0	50	CFAA	
COc1ccc(CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1OC	265954	CTMVUXMEAZTFBM-STQMWFEESA-N	291.391	2.751	0	50	CFAA	
Cn1c([C@@H](O)c2ccccc2)nc(Cl)c1Cl	301644	NNNUPIDHCSWPKH-QMMMGPOBSA-N	257.120	2.809	0	50	CFAA	
CC1CCN(C(=O)COc2ccccc2Cl)CC1	455355	AEDGMHUBFHSNLF-UHFFFAOYSA-N	267.756	2.977	0	50	CFAA	
Cc1nc2c3c4c(sc3ncn2n1)CCCCC4	1057079	DJJNTXFTTMQWLT-UHFFFAOYSA-N	258.350	2.916	0	50	CFAA	
CCN1Cc2nnc(C(C)(C)C)n2[C@@H](CC(C)C)C1=O	2356139914	MJKNJBRYLPDAST-NSHDSACASA-N	278.400	2.525	0	50	CFAA	
CC(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1	3602693	JXUDZCJTCKCTQK-JTQLQIEISA-N	263.168	2.607	0	50	CFAA	in-vitro
Cc1ccccc1O[C@H](C)C(=O)Nc1ccncc1	4759457	IJTPMOYYUIOJIY-GFCCVEGCSA-N	256.305	2.796	0	50	CFAA	
COc1ccc(CN(C)C(=O)c2ccccc2OC)cc1	6697794	RQZGGFQIRSNBNZ-UHFFFAOYSA-N	285.343	2.976	0	50	CFAA	
Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc21	8656768	CRDUMLSCHMJCCO-UHFFFAOYSA-N	291.354	2.934	0	50	CFAA	
O=C(O)C[S@@](=O)C(c1ccccc1)c1ccccc1	8731883	QARQPIWTMBRJFX-IBGZPJMESA-N	274.341	2.609	0	50	CFAA	world
CCC(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	67773681	PRCHTGQSRJMTGT-DLBZAZTESA-N	283.371	2.927	0	50	CFAA	
OCCN(C[C@H]1CCOC1)CC12CC3CC(CC(C3)C1)C2	65394500	WMRTZFPBDGWJTK-CZVCLPBNSA-N	293.451	2.534	0	50	CFAA	
CN(C)c1ccc(CN2CCC[C@H]2c2ccccn2)cn1	67757084	FVGDFAQHWSCMIT-INIZCTEOSA-N	282.391	2.880	0	50	CFAA	
CCCc1nc(C)cc(NCCc2ccccn2)n1	65366058	PUOAMISMRSVYHU-UHFFFAOYSA-N	256.353	2.787	0	50	CFAA	
COc1cc(NCc2nc(C(C)(C)C)cs2)ncn1	65491292	LWERBBWZEKKGMN-UHFFFAOYSA-N	278.381	2.851	0	50	CFAA	
C[C@@H]1CC(CNC(=O)[C@@H]2CC=CCC2)C[C@@H](C)O1	252523165	BZNULUISAJFCNM-YRGRVCCFSA-N	251.370	2.663	0	50	CFAA	
O=C(NOCc1cccnc1)[C@@H]1CSc2ccccc21	152572835	PBPXEWFJKSQDTD-CYBMUJFWSA-N	286.356	2.519	0	50	CFAA	
O=C(O)CN1CCC[C@@H](CCc2ccc(F)cc2)C1	71416309	YMOVYKOGHJMODL-ZDUSSCGKSA-N	265.328	2.555	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCc1ccc(CO)cc1	215825988	MVZMSGPWMAIXKU-KRWDZBQOSA-N	295.382	2.915	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](NC2CCCCC2)C1	76723231	HAZVEOOVLFBKJP-ZDUSSCGKSA-N	268.401	2.918	0	50	CFAA	
COc1ccc([C@@H]2C[C@@H](C)CN2C(=O)C(F)F)cc1	373325905	VYRCGPCEPKMKPE-SKDRFNHKSA-N	269.291	2.870	0	50	CFAA	
CSC[C@](C)(O)CN[C@H]1CCC[C@H](C(F)(F)F)C1	130017669	KDYXRDHZUAGFJL-GARJFASQSA-N	285.375	2.811	0	50	CFAA	
CC(C)=CCNC(=O)N1CCOC[C@H]1c1ccccc1	336080114	XBODWWCIRKPEAH-HNNXBMFYSA-N	274.364	2.736	0	50	CFAA	
Cc1cc(C(=O)N[C@@](C)(CC(=O)O)C(C)C)sc1C	262919121	JFFDXFGIUUKKPM-AWEZNQCLSA-N	283.393	2.984	0	50	CFAA	
COc1cc(Cl)c(CN2CCCC[C@@H]2CO)cc1OC	216494529	QXMVAADDDXNHLM-GFCCVEGCSA-N	299.798	2.704	0	50	CFAA	
O=C(Cc1ccncc1)NCCc1nc2ccccc2s1	219803543	UMENOOMSCMEMMS-UHFFFAOYSA-N	297.383	2.593	0	50	CFAA	
COC[C@@H]1CCN(C/C=C/c2ccc(OC)cc2)C1	216198574	AEZAIKLJAIYQAU-NHZBNJEXSA-N	261.365	2.677	0	50	CFAA	
CCCc1cc(NCc2cc(C)on2)n2nccc2n1	72161316	GBPHYUIBLZJRRH-UHFFFAOYSA-N	271.324	2.590	0	50	CFAA	
O=C(Cc1ccncc1)N1CC[C@@H](c2ccc(F)cc2)C1	221441719	YNKJUGQVGVSLTQ-OAHLLOKOSA-N	284.334	2.779	0	50	CFAA	
CC(=O)c1[nH]c(C)c(-c2nc(-c3ccc(C)nn3)no2)c1C	82107006	PKKYXTVAKSTTPW-UHFFFAOYSA-N	297.318	2.650	0	50	CFAA	
CN(Cc1ncc[nH]1)C(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C	426490640	UFKKLCSNVNJWHQ-JHJVBQTASA-N	290.411	2.623	0	50	CFAA	
O=C1CCCN1[C@@H]1CCCN(Cc2ccc(Cl)o2)C1	93277253	NCZAVDMJPKBIGM-LLVKDONJSA-N	282.771	2.520	0	50	CFAA	
CCOc1ccccc1CN(C)[C@@H](C)Cc1cnccn1	97307138	QQLWVVLDNKQHTJ-AWEZNQCLSA-N	285.391	2.938	0	50	CFAA	
c1ccc(-c2cc(-c3nc([C@H]4CCOC4)no3)on2)cc1	96139704	XUBDNHLABFFBCK-NSHDSACASA-N	283.287	2.896	0	50	CFAA	
O=C(c1cc(F)cc(Cl)c1)N1CCO[C@H](C2CC2)C1	336584274	YEFWDLWOIYOSOT-ZDUSSCGKSA-N	283.730	2.730	0	50	CFAA	
COc1cccc(-c2cc(CNc3nnc(C)o3)on2)c1	95377367	PCUHUTLQOJGELV-UHFFFAOYSA-N	286.291	2.654	0	50	CFAA	
Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1	238901395	LYDGTBBPOHBHDX-DDHJSBNISA-N	285.343	2.765	0	50	CFAA	
CN(Cc1ccccc1)C[C@H](CO)c1ccccc1	96027594	DLQNFALCHYKSGE-QGZVFWFLSA-N	255.361	2.895	0	50	CFAA	
CN(C[C@@H]1CCC[C@@H]1O)C(=O)c1ccc2ccccc2c1O	270133816	OTPRFAGOTDXVBR-BBRMVZONSA-N	299.370	2.778	0	50	CFAA	
CC(C)(O)Cn1ncnc1-c1ccc(Cn2cccc2)cc1	821528968	OWSGXIRFVPGQFA-UHFFFAOYSA-N	296.374	2.566	0	50	CFAA	
Cc1nccc(C2CCN(Cc3ccoc3)CC2)n1	670455285	MVXVSFDYQMTIOO-UHFFFAOYSA-N	257.337	2.758	0	50	CFAA	
Cc1cc(N2CCC[C@@H](O)C2)nc(N(C)c2ccccc2)n1	1875273447	YMJJUFLMPYHAKQ-OAHLLOKOSA-N	298.390	2.514	0	50	CFAA	
CCNC(=S)NCCSc1ccc(Cl)cc1	2807467	DFPBNKDQXRAAHL-UHFFFAOYSA-N	274.842	2.916	0	50	CFAA	
c1ccc(-c2ncc(CN3CC(C4=NOCC4)C3)o2)cc1	1875306033	QIBWFZPHGPYDAZ-UHFFFAOYSA-N	283.331	2.550	0	50	CFAA	
CCN(CC(F)(F)F)C(=O)/C=C/c1cc(CO)cs1	952971255	CULKUWBMTKSFOA-ONEGZZNKSA-N	293.310	2.664	0	50	CFAA	
Cc1cccc(N2CC[C@H](C)[C@@H](n3ccnc3)C2)n1	274581014	HOWORNQVRLHNIS-JSGCOSHPSA-N	256.353	2.674	0	50	CFAA	
Cc1ccc(C)c(NC(=O)Nc2c(C)ccn(C)c2=O)c1	170087929	NMJMTCPLBOLALA-UHFFFAOYSA-N	285.347	2.955	0	50	CFAA	
CC[C@H](C)Oc1cc(C)ccc1CN1C(=O)N[C@H](C)C1=O	170592705	ADOGETQZNOMBFE-NWDGAFQWSA-N	290.363	2.613	0	50	CFAA	
O=C(Cc1cccc(C(F)(F)F)c1)N[C@@H]1C[C@H]2OCC[C@@H]12	1074560127	SNBIBBGEZYWDHX-YNEHKIRRSA-N	299.292	2.542	0	50	CFAA	
Cc1cc(NC(=O)[C@H]2CC(=O)N[C@@H](C)C2)cc(C)c1Cl	408432758	PRXKQURXPAJEQC-WDEREUQCSA-N	294.782	2.810	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)Cc2ccn(CC)n2)C1	585090123	VRDZIUOKKRXDKS-AWEZNQCLSA-N	295.452	2.580	0	50	CFAA	
C[C@H]1CC(NC(=O)c2ncoc2-c2ccon2)C[C@H](C)C1	585105574	IKCWOKWXQYKZJK-NXEZZACHSA-N	289.335	2.884	0	50	CFAA	
CC1(C)CCC[C@@H]1NC(=O)Cc1ccc2[nH]ncc2c1	225421474	PAFJIADXBSOZBC-AWEZNQCLSA-N	271.364	2.800	0	50	CFAA	
Cc1nc(N[C@@H](C)[C@@H]2CCOC2)ccc1Br	225815493	PXJDAMNCHUCQKE-WCBMZHEXSA-N	285.185	2.989	0	50	CFAA	
COc1cc(SC)ccc1NC(=O)N[C@@H]1C[C@H]1C	192676157	NJCKSHLVVINDAG-LDYMZIIASA-N	266.366	2.947	0	50	CFAA	
COc1cccc(Cc2nc(-c3cccs3)no2)n1	192694808	SGKNLUHNVXFXEG-UHFFFAOYSA-N	273.317	2.793	0	50	CFAA	
C=Cn1cc(CN2C[C@H](C)C[C@@H]2c2cccnc2)cn1	194675785	CSYWEWOHDQMPAE-CZUORRHYSA-N	268.364	2.962	0	50	CFAA	
Cc1[nH]ccc1C(=O)N[C@@H]1CC[C@@H]1c1ccccc1	195535431	OVBSTHHKNDQMLE-HUUCEWRRSA-N	254.333	2.999	0	50	CFAA	
CCN(CCc1ccc2ccccc2c1)CC(=O)O	577642863	YECQAYVOTAULSQ-UHFFFAOYSA-N	257.333	2.789	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)N2CC(c3nc(C)no3)C2)cc1	765667585	QLXNPXDUARENOB-NSHDSACASA-N	299.374	2.670	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1CCO	203156692	MVYYXYGZHXDYHT-UHFFFAOYSA-N	272.732	2.617	0	50	CFAA	
Cc1cc(C)nc(NCc2csc(N3CCCC3)n2)n1	1704298315	ISHWXSJKISFPEQ-UHFFFAOYSA-N	289.408	2.762	0	50	CFAA	
Cc1ccc(CN2C[C@H]3C[C@@H](O)C[C@H]3C2)c(Cl)c1	1800410369	SADSDRRWCVYFQO-BTTYYORXSA-N	265.784	2.851	0	50	CFAA	
C=Cc1ccc2c(c1)CC[C@@H]2NCC1(CO)CCOCC1	1616176300	DXROLNNIDIOODS-KRWDZBQOSA-N	287.403	2.696	0	50	CFAA	
Brc1ccccc1OCC1CCNCC1	14631411	FGIVWTSVLVUKOK-UHFFFAOYSA-N	270.170	2.828	0	50	CFAA	in-vitro
CN(C)Cc1nnc(N(C)CCCC2CCCC2)o1	1772702328	REPYYCOETXCWFK-UHFFFAOYSA-N	266.389	2.538	0	50	CFAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)C2CC2)cc1	12381470	QOGVDCXATFXWNW-UHFFFAOYSA-N	260.337	2.563	0	50	CFAA	
Cc1ccccc1C(=O)Nc1cnc2c(C)cccn2c1=O	14291603	MJIIHOVTDMZMDM-UHFFFAOYSA-N	293.326	2.564	0	50	CFAA	
COC(=O)CCCNC(=O)c1oc2ccc(C)cc2c1C	14954116	VHEFFFNLGYVUKP-UHFFFAOYSA-N	289.331	2.733	0	50	CFAA	
COc1ccc(CN(C)C[C@H](O)c2ccccc2)cc1	16662610	NJFPPZNECNORBX-KRWDZBQOSA-N	271.360	2.861	0	50	CFAA	
c1cc(N[C@H]2CCSC2)ncc1-c1nc(C2CC2)no1	19227869	JPKKJBSXQYHWGN-NSHDSACASA-N	288.376	2.926	0	50	CFAA	
O=Cc1cncc(OC(C(F)(F)F)C(F)(F)F)c1	169725603	PLXUMWLOECLOQA-UHFFFAOYSA-N	273.132	2.766	0	50	CFAA	
CN1CCN(Cc2cccc(Cl)c2Cl)CC1	19536751	OFPWYQZKJHEURA-UHFFFAOYSA-N	259.180	2.741	0	50	CFAA	
O=C(c1ccco1)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1	334469542	ZJOJMYUNOYLJTO-GWCFXTLKSA-N	293.269	2.506	0	50	CFAA	
O=C(Cc1ccc(O)cc1)N1CC(c2ccccc2F)C1	336032260	LGADFSVGNSXLRX-UHFFFAOYSA-N	285.318	2.700	0	50	CFAA	
CC[C@H](Cc1ccccc1)N(C)C(=O)Cc1cn(C)nc1C	449959466	LDAXEBQHNPYSIT-QGZVFWFLSA-N	299.418	2.751	0	50	CFAA	
CC[C@@H](C(=O)O)N1CCC(Oc2ccc(F)cc2F)CC1	262343760	GKXHXUNTMXCKRD-ZDUSSCGKSA-N	299.317	2.671	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)C)cn1	162046950	PCMLPNOTEHPCHD-TZMCWYRMSA-N	277.368	2.573	0	50	CFAA	
CCN1CC[C@H](NCc2c(C)nn(-c3ccccc3)c2C)C1	389535182	JCLMOBUDODGJMR-INIZCTEOSA-N	298.434	2.673	0	50	CFAA	
O=C(O)CC1CCC(N[C@@H]2COc3ccccc32)CC1	902200028	GWTTYRDKXKPHHC-ORHYLEIMSA-N	275.348	2.743	0	50	CFAA	
Cc1ccc(F)c(Cc2noc(C[C@@H]3CCN(C)C3)n2)c1	904086649	MEDWLMNYHREEME-LBPRGKRZSA-N	289.354	2.602	0	50	CFAA	
CC(C)C[C@H](C)CN1CCC(N2CCCNC2=O)CC1	225628028	ZCKBJMJLOGZICM-AWEZNQCLSA-N	281.444	2.548	0	50	CFAA	
C[C@H]1CCCN(CCOCCOc2ccccc2)C1	3003084	DCDAFJIPLAOGCH-HNNXBMFYSA-N	263.381	2.814	0	50	CFAA	
C[C@H](NC(=O)c1ccc(F)cc1Cl)[C@@H]1CCCO1	6698786	FIUXJJITFIRDSC-UFBFGSQYSA-N	271.719	2.776	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC[C@@H](O)C1	32720027	JGPIKIVDVDOMBZ-UZZMVUAXSA-N	277.408	2.576	0	50	CFAA	
Clc1nc(N2CCc3ccsc3C2)c2nc[nH]c2n1	711910643	OBPORKIDBCUXAL-UHFFFAOYSA-N	291.767	2.631	0	50	CFAA	
Cc1ccc(O)cc1C(=O)N(C)Cc1cccc(O)c1	1362229196	FTIBUSQOFSTPDR-UHFFFAOYSA-N	271.316	2.678	0	50	CFAA	
CCc1ccc(OCC(=O)NCCc2ccccc2)cc1	36021	LZVAXYACNCHNTQ-UHFFFAOYSA-N	283.371	2.987	0	50	CFAA	biogenic
COc1ccc(C2=CSC3=NCCN23)cc1F	52283	GVOXLTHOISSAGB-UHFFFAOYSA-N	250.298	2.551	0	50	CFAA	
O=C1Nc2ccccc2CC[C@H]1NCc1ccccc1	201354276	XZZOITZQCLTXKN-MRXNPFEDSA-N	266.344	2.730	0	50	CFAA	
CSc1nc(N)c(C(=O)c2ccccc2)s1	40302	QVPDSWIYSVKEKP-UHFFFAOYSA-N	250.348	2.678	0	50	CFAA	biogenic
COc1ccc(-c2csc3nc[nH]c(=O)c23)c(OC)c1	126467	RJBGOZGGFBIIII-UHFFFAOYSA-N	288.328	2.669	0	50	CFAA	
COC(=O)[C@H](C)Sc1nc(C)c2cc(C)ccc2n1	287238	UYZUFCCICURXQH-JTQLQIEISA-N	276.361	2.900	0	50	CFAA	
CCc1nc(C)cn1S(=O)(=O)c1ccc(C)c(C)c1C	309496	KAFMTLIHAMRGOC-UHFFFAOYSA-N	292.404	2.916	0	50	CFAA	
CCC(=O)Nc1ccc(C(=O)OCC(=O)C(C)(C)C)cc1	461887	WFKAOMPQMCYYPC-UHFFFAOYSA-N	291.347	2.807	0	50	CFAA	
NC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12	1699049	IKDKEVWKCASVEF-UHFFFAOYSA-N	280.327	2.775	0	50	CFAA	
CC(=O)Oc1c(C)cc(OCCCC(=O)O)c(C)c1C	2529353	NIKNKEUODXNDCA-UHFFFAOYSA-N	280.320	2.781	0	50	CFAA	
Cc1cccc(-c2noc(CNC(=O)c3ccccc3)n2)c1	6700754	LRYKISREJKACBT-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
COC(=O)c1ccc(NC(=O)Cc2cccc(C)c2)cc1	6726225	CWNJONXPAKEKMW-UHFFFAOYSA-N	283.327	2.963	0	50	CFAA	
Cc1ccc2snc(C(=O)NC[C@@H]3CCCOC3)c2c1	328589766	IUWLDMVXHUESOH-NSHDSACASA-N	290.388	2.761	0	50	CFAA	
CCc1cc(OCCCN2CCNCC2)ccc1Cl	20272379	DOSSDNICSSVTQI-UHFFFAOYSA-N	282.815	2.577	0	50	CFAA	
CCc1cccc(CN2CCN(C[C@@H](C)O)[C@@H](CC)C2)c1	346223689	LMTAVYPMAJFRNY-QAPCUYQASA-N	290.451	2.526	0	50	CFAA	
Cc1ccc(C)c(-n2nc(C)nc2C2CCNCC2)c1	67473447	RSVCHIXZECOEDV-UHFFFAOYSA-N	270.380	2.660	0	50	CFAA	
CCC[C@@H](Nc1ncc(C)c(N(C)C)n1)c1nccn1C	65533888	HUNFCZAHYUUXEX-GFCCVEGCSA-N	288.399	2.538	0	50	CFAA	
O=C(c1ccc[nH]1)N1CCO[C@@H](c2ccc(Cl)cc2)C1	67714633	HIYMDZHMTJVKLV-CQSZACIVSA-N	290.750	2.882	0	50	CFAA	
CN(C)[C@@H]1CCCN(C(=O)CCc2cccs2)CC1	72165972	KGXYYEWTLPYPDS-CYBMUJFWSA-N	280.437	2.623	0	50	CFAA	
Cc1ccccc1-c1noc(CCc2nc(C3CC3)n[nH]2)n1	65528414	FVXAWVWMYGTKAY-UHFFFAOYSA-N	295.346	2.826	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)NCc2ccno2)CC1	330833645	HOPTZVNHLYSJOA-HAQNSBGRSA-N	250.342	2.753	0	50	CFAA	
CC1(C)CC(=O)c2cnc(NC(=O)C3CCCC3)nc2C1	182848	IKMDHMMEVQTHIR-UHFFFAOYSA-N	287.363	2.760	0	50	CFAA	
O=C1O[C@@H](c2ccccc2)[C@@H](C(=O)O)c2ccccc21	170315	JBFZOPKAXVDCAT-KBPBESRZSA-N	268.268	2.767	0	50	CFAA	biogenic
CC(C)(C)n1nc(-c2ccc(F)cc2)c2c(N)ncnc21	1404530	SIPDIAWCEGNHFS-UHFFFAOYSA-N	285.326	2.970	0	50	CFAA	
CN(C)C(=O)CCc1ccc(NC(=O)c2ccccc2)cc1	36565669	ZKWFRDGBUXTSMX-UHFFFAOYSA-N	296.370	2.960	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1	4505085	NTHRULBSPLPNTE-CYBMUJFWSA-N	280.755	2.701	0	50	CFAA	
C[C@@H](C(=O)N1CC[C@H](Cc2cnn(C)c2)C1)c1ccccc1	127742926	LTYBLZDWXOUALK-HUUCEWRRSA-N	297.402	2.615	0	50	CFAA	
C[C@@H]1C[C@H]1NC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	252516420	SJUFPSVPUBCCEO-XRHZXQNYSA-N	250.386	2.909	0	50	CFAA	
Cc1cc(N2CC[C@]3(CN(C)C(=O)O3)C2)nc2ccccc12	72409458	ZLRPZUWKKJCLAL-KRWDZBQOSA-N	297.358	2.574	0	50	CFAA	
CC(C)n1nccc1CN1CCC[C@@H]1[C@H]1CCCC[C@@H]1O	253395995	JIPCXHVPBWUUCX-ZACQAIPSSA-N	291.439	2.980	0	50	CFAA	
CC(=O)c1cccc(NC(=O)N(C)[C@H](CO)C(C)(C)C)c1	153108037	KWTBBBDEFPHALB-CQSZACIVSA-N	292.379	2.760	0	50	CFAA	
CCN(C)C(=O)CN1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21	367540060	HMGUWRXXTGKZAY-ZACQAIPSSA-N	286.419	2.733	0	50	CFAA	
CC[C@H](Cn1ccnc1)n1cnc2c(C)csc2c1=O	32592843	SECPAZJDVXFPGI-LLVKDONJSA-N	288.376	2.614	0	50	CFAA	
CCc1nc(C)cc(Oc2ccc(-n3cncn3)cc2)n1	342408150	AVORENHTUISTFB-UHFFFAOYSA-N	281.319	2.720	0	50	CFAA	
NC1(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)C2)CC1	71753098	SVNFCWLSSZNRCR-GFCCVEGCSA-N	278.783	2.537	0	50	CFAA	
O=C([C@@H]1C[C@@H]1c1cccc(Cl)c1Cl)N1CCNCC1	159341894	HEKBWLHMBDPCHC-GHMZBOCLSA-N	299.201	2.529	0	50	CFAA	
CCc1cccc(OC2CN(C(=O)C3CCC3)C2)c1	82096529	GZXDZXKPTMRGDT-UHFFFAOYSA-N	259.349	2.639	0	50	CFAA	
O=C(NCc1ccc2nonc2c1)c1ccc2cc[nH]c2c1	220731335	HSFBFJPYDFPDOD-UHFFFAOYSA-N	292.298	2.634	0	50	CFAA	
O=C(NCC[C@H]1CCOC1)c1[nH]c2ccccc2c1Cl	426573182	OMADTLKNIGASJA-JTQLQIEISA-N	292.766	2.978	0	50	CFAA	
Cc1ncsc1CCNC(=O)N1C[C@H]2CC=CC[C@H]2C1	426597366	GDADTJNHRLXPJO-BETUJISGSA-N	291.420	2.602	0	50	CFAA	
CCc1nc(-c2ccc(NC(=O)C(C)C)cc2)n(C)n1	426545404	WQCBQGZYXGXMMI-UHFFFAOYSA-N	272.352	2.639	0	50	CFAA	
Cc1c[nH]c([C@H](C)Nc2nc3c(s2)c(C)nn3C)n1	96141231	FIHFZYLSMVQXPX-QMMMGPOBSA-N	276.369	2.543	0	50	CFAA	
CCCc1nc(-c2nc([C@@H]3CCOC3)no2)cs1	96163603	ZCLRBECGTJZSEW-MRVPVSSYSA-N	265.338	2.650	0	50	CFAA	
COc1cc(C)c(CN2CCN3CCC[C@@H]3[C@H]2C)cc1C	244734349	NDYMOTGQDAHZLB-NVXWUHKLSA-N	288.435	2.981	0	50	CFAA	
C[C@H]1c2c(F)cccc2CCN1CCCC(=O)O	299749564	KTSUXZAJQQMUBU-JTQLQIEISA-N	251.301	2.610	0	50	CFAA	
Cc1ncsc1CCC(=O)Nc1cnn(C(C)C)c1	576247148	XWXNCLJWRQNOFO-UHFFFAOYSA-N	278.381	2.800	0	50	CFAA	
C[C@@H]1Cc2cc(NC(=O)c3ccn(C(F)F)n3)ccc2O1	822512816	JYFYSOWRACLCQL-MRVPVSSYSA-N	293.273	2.854	0	50	CFAA	
CC(C)[C@H](O)CC(=O)N1CCCC[C@@H]1c1nccs1	269685469	MFMGTFSSNVFJPE-VXGBXAGGSA-N	282.409	2.604	0	50	CFAA	
OC1(c2ccc(Cl)cc2)CCN([C@@H]2CCCOC2)CC1	584901859	YWHQSNIXAKAGQH-OAHLLOKOSA-N	295.810	2.802	0	50	CFAA	
CN(C)CCCc1nc(C2CC2)nn1CCc1ccccc1	670436567	XZHLPPWOMYUMCU-UHFFFAOYSA-N	298.434	2.892	0	50	CFAA	
c1ccc(-c2csc(=N[C@H]3COC4(CCC4)C3)[nH]2)nc1	1875280467	LXTXPDLEMJWXHB-LLVKDONJSA-N	287.388	2.751	0	50	CFAA	
O=C(O)[C@H]1CCCN(C(=O)C[C@@H]2CCCC(F)(F)C2)C1	1875290219	GXQHSVJGVFAOPW-QWRGUYRKSA-N	289.322	2.525	0	50	CFAA	
Cc1cnc(NC(=O)NC2CCC3(CC2)CC3(F)F)cn1	1875296565	DIVGBWMMMRQOJZ-UHFFFAOYSA-N	296.321	2.875	0	50	CFAA	
CC1(C)Cc2cccc(OC[C@H]3C[N@]3CC3CC3)c2O1	1875378677	IZQZXLPTZXGGSX-KDOFPFPSSA-N	273.376	2.873	0	50	CFAA	
COc1ccccc1-n1nccc1CN(C=O)C1CC(C)C1	1875325639	RBXHXVFWXBRLTR-UHFFFAOYSA-N	299.374	2.638	0	50	CFAA	
COc1ccc(OC)c(-c2ccc3c(c2)CN(C)C3=O)c1	952987975	MQFLSAMACYPVAM-UHFFFAOYSA-N	283.327	2.956	0	50	CFAA	
COCCNc1cncc(-c2ccc3c(c2)CCN3)c1	888095990	OPNDMIFOTMICRT-UHFFFAOYSA-N	269.348	2.775	0	50	CFAA	
C=CC(=O)N1CCC(c2ccc3cccnc3n2)CC1	1335323953	LLMBGPDMWSNUBM-UHFFFAOYSA-N	267.332	2.522	0	50	CFAA	
O=C(c1cc2cccn2cn1)N1CC[C@H](c2ccccc2)C1	1356546343	GVCBCAWEECUVDY-HNNXBMFYSA-N	291.354	2.964	0	50	CFAA	
c1csc(CN2CCN(C3CCCCC3)CC2)n1	135160332	QAABVMMEJULJHK-UHFFFAOYSA-N	265.426	2.593	0	50	CFAA	
O=C(NCc1cccc(Cl)c1F)[C@@H]1CCC[C@H](O)C1	1074567142	JJOGJDROLZBTIT-KOLCDFICSA-N	285.746	2.646	0	50	CFAA	
C[C@H](C(=O)NCc1cccc(C(=O)O)c1)c1cccs1	170045169	JYYDKPRMWQOEIJ-JTQLQIEISA-N	289.356	2.866	0	50	CFAA	
NC(=O)c1cccc(CCN[C@@H]2CCC23CCCC3)c1	189161244	XOCTVQBUZKXWKB-OAHLLOKOSA-N	272.392	2.640	0	50	CFAA	
O=c1ccc(F)cn1Cc1cc(-c2ccccc2)on1	190741404	WAGAPCJKSMZGFN-UHFFFAOYSA-N	270.263	2.691	0	50	CFAA	
Cc1cnccc1CN1CCC[C@H]1c1ccc(N(C)C)nn1	643707701	DPRGOHXIAIPIDL-INIZCTEOSA-N	297.406	2.583	0	50	CFAA	
COCCN(C[C@H]1CC=CCC1)C(=O)c1ccco1	195580274	CAVBNURDFYGOQU-ZDUSSCGKSA-N	263.337	2.725	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)Cc1cncn1CCOC	1506408474	SJMDBSJYCLXGNK-INIZCTEOSA-N	288.395	2.508	0	50	CFAA	
COC[C@H](C)N(Cc1ccccc1F)Cc1ccnn1C	1506400773	OYUPZLFGAKRDBU-ZDUSSCGKSA-N	291.370	2.596	0	50	CFAA	
O=C(/C=C/c1ccccc1Cl)N[C@H]1CCSC1=O	39004	PUXBFDJWGWVSQS-QRGHLMKCSA-N	281.764	2.502	0	50	CFAA	
O=C(/C=C/c1cccs1)N=c1[nH]c2ccccc2[nH]1	474144	BSURVWHZKLNVLP-BQYQJAHWSA-N	269.329	2.698	0	50	CFAA	
CCCc1cc(=O)[nH]c(Nc2ccc(OCC)cc2)n1	5012121	SUAIFWXAPIUEEL-UHFFFAOYSA-N	273.336	2.865	0	50	CFAA	
COc1cccc([C@@]2(C)NC(=O)c3ccccc3N2)c1	12537670	RGPFHPIMUUDQTD-MRXNPFEDSA-N	268.316	2.723	0	50	CFAA	
O=C(NCCCN1CCCCC1)c1cccc(Cl)c1	13613396	FNAFKFYEBNLVAG-UHFFFAOYSA-N	280.799	2.946	0	50	CFAA	
O=C(COc1ccc(F)cc1Cl)NCc1cccnc1	16604417	UILCAWJVAGVYGH-UHFFFAOYSA-N	294.713	2.569	0	50	CFAA	
O=c1c(Cl)c[nH]c2ccc(Br)cc12	19721422	ORSLKTUFMAGGIL-UHFFFAOYSA-N	258.502	2.944	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(Cc3cccc4ccnn34)C2)n1	1857675767	IPMIQCRQIKESJX-QGZVFWFLSA-N	295.390	2.595	0	50	CFAA	
Cc1ccc2oc(N3CC[C@H](c4n[nH]c(C)n4)C3)nc2c1	334135191	XTQGSLXCDVTADD-NSHDSACASA-N	283.335	2.557	0	50	CFAA	
O=C(Nc1cnoc1)[C@H]1COc2ccc(Cl)cc2C1	623941901	LPSRCLZFVHYABT-SECBINFHSA-N	278.695	2.518	0	50	CFAA	
C[C@@H]1[C@@H](O)CCCN1C(=O)N[C@H](c1cccs1)C1CC1	573778422	NNKVAHOCOWAXJE-OSMZGAPFSA-N	294.420	2.754	0	50	CFAA	
O[C@@H]1C[C@@H]2CN(c3ccnc4cc(Cl)ccc34)C[C@@H]21	1772819867	WEFAJKJFTCBSAU-MURWCNHISA-N	274.751	2.705	0	50	CFAA	
CN(C(=O)c1cc(F)cc2ccoc12)[C@@H]1CCCC[C@H]1O	827869986	QZXPGZQGGYKUPP-ZIAGYGMSSA-N	291.322	2.947	0	50	CFAA	
CO[C@]12CCC[C@@]1(NCc1ccc(Cl)nc1)CCO2	928996252	QIZGMOKLKXRTBI-KGLIPLIRSA-N	282.771	2.510	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)C(C)(C)C)cc1OC	450985	ZJAKJYGWOJXACK-JTQLQIEISA-N	265.353	2.927	0	50	CFAA	
CCN(CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1	4858065	IZNWXLXTIMKYOD-UHFFFAOYSA-N	282.340	2.586	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1	6699488	OWGIBCGNTKRPFK-UHFFFAOYSA-N	267.288	2.824	0	50	CFAA	
CCCNS(=O)(=O)c1ccc2cc(OC)ccc2c1	11614140	MAFVLNWYUPWMBY-UHFFFAOYSA-N	279.361	2.537	0	50	CFAA	
O=C([C@H]1C[C@@H]1C1CCCCC1)N1[C@H]2CC[C@H]1CC(O)C2	239672505	BTMDVWXMEWORKB-UGQVUOCMSA-N	277.408	2.717	0	50	CFAA	
COc1cc(-c2cccc(OC(C)C)c2)nc(N)n1	32593136	LUJGRIKGRZITPY-UHFFFAOYSA-N	259.309	2.522	0	50	CFAA	
Cc1ccsc1CN[C@@H]1CCCN(c2ncccn2)C1	55385014	XJGNTRBUFSRGQB-CYBMUJFWSA-N	288.420	2.605	0	50	CFAA	
CCCC1=NN(c2cc(C(F)(F)F)ccn2)C(=O)C1	634609036	UTWAUUAGPADRPW-UHFFFAOYSA-N	271.242	2.993	0	50	CFAA	
O=C(O)[C@H]1C=CCN(Cc2cc3cc(Cl)ccc3[nH]2)C1	2325787647	NLLKWAGSDVMSQF-JTQLQIEISA-N	290.750	2.894	0	50	CFAA	
COc1ccccc1[C@H]1CN=C(N(C)Cc2ccoc2C)N1	2325863438	JVZANUDBNVOVPF-OAHLLOKOSA-N	299.374	2.729	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c(OC)c1	234773	HKAXPSOXPITRAT-HYVNUMGLSA-N	291.391	2.660	0	50	CFAA	biogenic
c1ccc(CCc2nc(-c3cccnc3)no2)cc1	280234	YRSPWOJYEMISGB-UHFFFAOYSA-N	251.289	2.917	0	50	CFAA	
COc1cccc2c(=O)c(Br)c(C)[nH]c12	316176	AQWXIMZHMSZGIR-UHFFFAOYSA-N	268.110	2.608	0	50	CFAA	
COc1cc(OC)cc(-c2nc(-c3ccncc3)no2)c1	376086	DFBROQSMECBOGF-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccco1	578637	JYORPRDDASQQKL-UHFFFAOYSA-N	255.229	2.638	0	50	CFAA	
COC[C@H]1CCCN(C(=O)c2cc(Cl)ccc2F)C1	112941619	MPUWTLNZKDOEMD-JTQLQIEISA-N	285.746	2.978	0	50	CFAA	
O=C(c1ccc2ccccn12)N1CC(c2ccccn2)C1	2356136808	KQLNDLWMWALCAG-UHFFFAOYSA-N	277.327	2.574	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CNC2CCCC2)c(C)c1	3105169	HUBOWDYNTWPWJE-HNNXBMFYSA-N	263.381	2.575	0	50	CFAA	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccccc1F	4838951	YBMBSWPGSPTNHJ-MEBBXXQBSA-N	287.290	2.993	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccc(F)cc1	104319470	HARSRNJLYPAIMF-DUBDDPSESA-N	271.291	2.527	0	50	CFAA	
COC(=O)c1c(NC(=O)c2cc(C)on2)sc(C)c1C	9204727	XPZQGJPZFDOJFI-UHFFFAOYSA-N	294.332	2.700	0	50	CFAA	
Cc1ccc(-c2cnc(CN3C[C@@H](F)C[C@H]3CO)o2)cc1	346365414	FLKWNWLFSHGQLV-KBPBESRZSA-N	290.338	2.555	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2ccc3[nH]nnc3c2)[C@@H]2CCCC[C@@H]12	229758441	QGTNQRJRFRDVCR-PVXIVEMSSA-N	298.390	2.999	0	50	CFAA	
CC(C)(C)[C@@H](NC(=O)c1cccc(=O)[nH]1)c1ccccc1	229978984	XTPWFFGVORMVIS-HNNXBMFYSA-N	284.359	2.892	0	50	CFAA	
CC(C)=Cc1nc(-c2c(C)ncc3c2CCNC3)no1	67805240	QEEGDFAXNHCBBJ-UHFFFAOYSA-N	270.336	2.509	0	50	CFAA	
CCn1ncnc1CN(C)[C@@H](C)c1nc(C)sc1C	67820736	XNXPLIZZCKUQFX-VIFPVBQESA-N	279.413	2.564	0	50	CFAA	
CC(C)(C)[C@H]1CCCN(C(=O)c2csnn2)CC1	335984976	PTUZQOKEWCUWRD-JTQLQIEISA-N	267.398	2.827	0	50	CFAA	
Cc1noc([C@H](C)NC(=O)N(C)[C@@H](C)c2cccs2)n1	332355918	WOSDJTANTIXXIR-IUCAKERBSA-N	294.380	2.903	0	50	CFAA	
COc1ccc(-c2n[nH]c(-c3ccc(N)cc3)n2)cc1	36047730	SJUVMZIBGVZNKN-UHFFFAOYSA-N	266.304	2.730	0	50	CFAA	
Cc1ccccc1NC(=O)C[C@@H](C)Nc1cnn(C)c1	127402048	NTCWVYDZBOHPDO-GFCCVEGCSA-N	272.352	2.558	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1S[C@H](C)C(=O)O	236991806	LTBVGTXLEYRNCM-VHSXEESVSA-N	281.377	2.780	0	50	CFAA	
CC[C@H](C)c1ccccc1OCCCCNCCN	39960865	MVSNQHRXKPFHBP-AWEZNQCLSA-N	264.413	2.907	0	50	CFAA	
CCn1nc(C)cc1C(=O)O[C@@H]1[C@H]2CCCO[C@H]2C1(C)C	252670880	LXYWJSHZHLNLTC-IACUBPJLSA-N	292.379	2.572	0	50	CFAA	
COc1cccc([C@H]2C[C@H](N(C)Cc3cnc[nH]3)C2)c1	449759067	WSMHKGMILVLUTG-CTYIDZIISA-N	271.364	2.796	0	50	CFAA	
CCOC[C@@H]1CCCN(C(=O)Nc2ccc(C)nc2C)C1	152170338	JZULHOZWYCJBTD-CQSZACIVSA-N	291.395	2.979	0	50	CFAA	
CC[C@@H](NC(=O)c1n[nH]c2c1CCC2)c1cccs1	132319029	HAZWCCHFNSQNHM-SNVBAGLBSA-N	275.377	2.841	0	50	CFAA	
CCc1ncc(NC(=O)N2CC(C)(C)[C@H]2C(C)C)cn1	292816046	XNEVITNMGXVTPP-CYBMUJFWSA-N	276.384	2.937	0	50	CFAA	
Cc1nc(CC(=O)N2C[C@@H](C)CC[C@H]2c2ccccc2)n[nH]1	614730264	UWFHQFUBCHFGCV-WFASDCNBSA-N	298.390	2.655	0	50	CFAA	
Cc1nn(C(C)C)c(C)c1CN(C)C(=O)[C@@H](C)OC(C)C	97360193	MCVXIHKWQCUOCI-CQSZACIVSA-N	295.427	2.853	0	50	CFAA	
CN1CCC[C@@H]1CCNC(=O)c1cc2cc(F)ccc2o1	426550663	RFXITIOTPPQMAT-CYBMUJFWSA-N	290.338	2.786	0	50	CFAA	
Cc1n[nH]c(C)c1CN(C)Cc1ccc(F)cc1F	97636531	SVYJLAFFBBBFNA-UHFFFAOYSA-N	265.307	2.937	0	50	CFAA	
CCc1nc(-c2cc(F)cc3cccnc23)nn1C	426624731	GALSCEFSJLEROU-UHFFFAOYSA-N	256.284	2.732	0	50	CFAA	
Fc1cccc(Cc2nc(C3CCOCC3)n[nH]2)c1F	97495056	USFXLPXADPEULV-UHFFFAOYSA-N	279.290	2.568	0	50	CFAA	
Cn1nc(C2CC2)nc1-c1ccc2ncccc2c1	95499253	JYGYXOVKFOUYKH-UHFFFAOYSA-N	250.305	2.908	0	50	CFAA	
CN1CCN(c2ccc(Br)c(Cl)c2)CC1	95217858	MXYFKZPPPWIQFU-UHFFFAOYSA-N	289.604	2.854	0	50	CFAA	
FC(F)(F)c1nc2cc(Br)ccn2n1	238515267	GPDJRRPBYFGYDL-UHFFFAOYSA-N	266.020	2.511	0	50	CFAA	
C[C@H]1CCCN(C(=O)[C@H](C)Cc2ccc(F)cc2)[C@@H]1CN	299738438	ATCACFKYFYDCKK-WOSRLPQWSA-N	292.398	2.590	0	50	CFAA	
CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1ccc(F)cc1)C2	257355226	YXDFSLSXLYAAPF-BTTYYORXSA-N	263.312	2.608	0	50	CFAA	in-vitro
O=C(C[C@H]1CC1(F)F)NC1(Cc2ccccc2)CC1	534648404	YEWCKMIVPQHNGK-LBPRGKRZSA-N	265.303	2.923	0	50	CFAA	
CS[C@H](C)C(=O)NC1(Cc2ccccc2C)CC1	534589139	QBUJBOGURUQIIV-GFCCVEGCSA-N	263.406	2.938	0	50	CFAA	
CO[C@@H](C)c1cccc(-c2c(C)nn(CC(=O)O)c2C)c1	534649935	WEOUKQYVARRKGW-LBPRGKRZSA-N	288.347	2.959	0	50	CFAA	
COc1ccc(-c2cn(C)nc2C(=O)O)c2ccc(C)nc12	534643825	YFJCKTIHEKAGKZ-UHFFFAOYSA-N	297.314	2.651	0	50	CFAA	
FC(F)Oc1cccc(CN2CCO[C@H](C3CC3)C2)c1	363782195	RLODESKIVHYEGF-AWEZNQCLSA-N	283.318	2.899	0	50	CFAA	
Cc1ccn2c(=O)c(CC(C)C)c(Cl)nc2c1	725244358	HVYHWATYIZFEJC-UHFFFAOYSA-N	250.729	2.855	0	50	CFAA	
Cc1nc(-c2cc(O)ccc2F)n(CC(F)(F)F)n1	828911973	UKDGJTPVXIDYDC-UHFFFAOYSA-N	275.205	2.661	0	50	CFAA	
COc1ccc(-c2[nH]c(=N)ccc2Br)cc1	585672441	JSZAUZWKWIFBDC-UHFFFAOYSA-N	279.137	2.932	0	50	CFAA	
C=CC(=O)NCCC(=O)N(C)[C@@H](C)c1ccccc1Cl	269429962	KJOQRJPVIWBDRJ-NSHDSACASA-N	294.782	2.552	0	50	CFAA	
COc1cnccc1[C@@H](C)NCc1ccc2cnn(C)c2c1	1875285634	UPRVSLQSFBEQCO-GFCCVEGCSA-N	296.374	2.828	0	50	CFAA	
Cc1nnsc1[C@H](C)NCc1noc2c1CCCC2	1875284933	WIAXBAOVRNUEGD-QMMMGPOBSA-N	278.381	2.564	0	50	CFAA	
Cc1ncc(CNC(=O)N2CCC2(C)C)n1-c1ccccc1	1875262105	VXKPMNUOMIVZOU-UHFFFAOYSA-N	298.390	2.875	0	50	CFAA	
c1ccc2c(=NCc3ccncc3)[nH]c(C3CC3)nc2c1	1875357287	ZWZUOTYYWFCHHE-UHFFFAOYSA-N	276.343	2.936	0	50	CFAA	
Cn1cc(C[N@@]2C[C@H]2COc2ccc3c(c2)CCCC3)cn1	1875379649	SQVJMMFRAAEROG-UWJYYQICSA-N	297.402	2.562	0	50	CFAA	
CC(C)(C)c1nnc(NC(=O)C[C@H]2C[C@H](O)C2(C)C)s1	1775999566	UGZMFSJCUPDETG-BDAKNGLRSA-N	297.424	2.571	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Cc1cccs1	250093930	RGNBFNJEPKHWCH-RTXFEEFZSA-N	293.388	2.535	0	50	CFAA	
Cc1ccc2c(c1)CC[C@@H]2NC(=O)N[C@H]1CCO[C@@H](C)C1	271244316	IYDCHJBAKZGLBJ-NOLJZWGESA-N	288.391	2.849	0	50	CFAA	
CC(C)c1ccc(CC(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)cc1	1074578384	MHJUIHGODBAKPK-ARFHVFGLSA-N	273.376	2.646	0	50	CFAA	
Cc1ccc(F)c(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)c1Cl	1074562237	QEQYOROYNUXJQY-JMJZKYOTSA-N	283.730	2.695	0	50	CFAA	
Cn1c(NCc2cnc3ccccn23)nc2cc(F)ccc21	170081708	PSUPQEUIMZXRFT-UHFFFAOYSA-N	295.321	2.972	0	50	CFAA	
COc1cc([C@@H](C)NCC2(C)OCCO2)ccc1SC	170062804	JFDLHWWUMCOPIK-LLVKDONJSA-N	297.420	2.831	0	50	CFAA	
CC(C)c1nc(=NCc2ccc3occc3c2)o[nH]1	552046932	FCNMPPPBFBTOHV-UHFFFAOYSA-N	257.293	2.973	0	50	CFAA	
NC(=O)C[C@H]1CCCN(Cc2cc(F)ccc2Cl)C1	189064853	KKFWPVCYMJOURP-SNVBAGLBSA-N	284.762	2.567	0	50	CFAA	
C[C@H](O)C[C@@H](C)CNCc1ccc(Cl)cc1F	189355744	VRVFCZNDJXJGLV-ZJUUUORDSA-N	259.752	2.976	0	50	CFAA	
CSCCc1ccc(NC(=O)Nc2cc[nH]n2)cc1	192250520	ZNSNBLLGJNYBAW-UHFFFAOYSA-N	276.365	2.959	0	50	CFAA	
NCCCC(=O)N1CCC[C@@H]1[C@H]1CCCc2ccccc21	195542486	YCEHFSADVDDUHS-DLBZAZTESA-N	286.419	2.836	0	50	CFAA	
Cc1ncsc1CN[C@H]1CCC[C@H]1Cc1cnn(C)c1	657691476	SHAQRQWUDKEQPP-KBPBESRZSA-N	290.436	2.686	0	50	CFAA	
Cc1ccc(C2CC2)c(C(=O)N2CCn3cnnc3[C@@H]2C)c1	577390905	JEHWZAQTYVCGEY-LBPRGKRZSA-N	296.374	2.681	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1C[C@H]2CCC[C@@H]21	674765529	KUOPQOYFPKDPIK-ZBFHGGJFSA-N	296.374	2.948	0	50	CFAA	
Cn1cncc1CCNC(=O)Cc1cc2ccccc2s1	583853076	HPTMCFASJFRKPC-UHFFFAOYSA-N	299.399	2.536	0	50	CFAA	
Cc1cccc(CN(C)Cc2noc(C3CCC3)n2)n1	97495204	JVMPTYOWDXLSPP-UHFFFAOYSA-N	272.352	2.673	0	50	CFAA	
C[C@H]1CN(CCCOc2ccccc2F)C[C@@H](C)O1	16247739	NHJGDYFTOHMSNE-BETUJISGSA-N	267.344	2.704	0	50	CFAA	
CC1=N/C(=C/c2c(O)ccc3ccccc23)C(=O)O1	50844	BGPXHOGDAWJRAS-MDWZMJQESA-N	253.257	2.862	0	50	CFAA	
Cc1nc(N[C@H]2C[C@H]3CC[C@@H]2C3)c2c(C)nn(C)c2n1	225379444	NXMYDKKIAMDQTB-TUAOUCFPSA-N	271.368	2.581	0	50	CFAA	
CC(C)(C)C[C@@H]1CCCN1C(=O)[C@H]1CC[C@H](N)C1	429893475	YLHNJBOWPHNYOF-AVGNSLFASA-N	252.402	2.541	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1F	1078435	PZYKBQWTAOQDBN-VXGBXAGGSA-N	279.311	2.964	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)C1Cc3ccccc3C1)C2	1772813425	AETUYQNSXPPYOV-WBVHZDCISA-N	255.361	2.660	0	50	CFAA	
CC[C@]12C[C@H]1CN(C(=O)C1Cc3ccccc3C1)C2	1772813422	AETUYQNSXPPYOV-DOTOQJQBSA-N	255.361	2.660	0	50	CFAA	
COC(=O)c1scc2c(O)cc(C(F)(F)F)nc12	12470613	DFQIXQDYVCVGCQ-UHFFFAOYSA-N	277.223	2.807	0	50	CFAA	
COC(=O)[C@H]1[C@@H](C(=O)Nc2ccc(C)cc2)[C@H]2C=C[C@H]1C2	169683515	XPZXDWNLUBVHGP-NZBPQXDJSA-N	285.343	2.545	0	50	CFAA	
CCc1nc2nccc(-c3ccc4c(c3)OCCCO4)n2n1	169774067	BKCUEHGQPMLDFP-UHFFFAOYSA-N	296.330	2.515	0	50	CFAA	
Cn1cnc(NC(=O)c2cccc(-c3ccccc3)c2)n1	1875250556	LRWGRAVGWMVSPR-UHFFFAOYSA-N	278.315	2.734	0	50	CFAA	
COc1ccc(/C=C/C(=O)O)cc1Br	120440	VTHCKJFXUYPZAO-HWKANZROSA-N	257.083	2.556	0	50	CFAA	in-vitro
C[C@@H]1CCC[C@H](N2CCN(Cc3ccncc3)CC2)C1	19496030	GVLRXWWWGGUALN-WBVHZDCISA-N	273.424	2.778	0	50	CFAA	
O=C(Nc1ccn(Cc2ccccn2)n1)[C@H]1CC12CCCC2	747304865	PZOUHZVGUWHFCJ-CQSZACIVSA-N	296.374	2.845	0	50	CFAA	
C[C@@H](CN(C)c1ccc2ccc(F)cc2n1)C(=O)O	263568943	YVZYTSGNZHFBDL-VIFPVBQESA-N	262.284	2.531	0	50	CFAA	
Cc1ccc2cc(CN[C@](C)(CO)C3CC3)ccc2n1	225464638	ASJRFZGZGOEOEQ-QGZVFWFLSA-N	270.376	2.794	0	50	CFAA	
C[C@@H](NC(=O)Nc1ccc(F)cc1F)c1ncc[nH]1	141324364	RKAKFJJUPWUMRY-SSDOTTSWSA-N	266.251	2.571	0	50	CFAA	
O=C(NCCSc1ccccc1)c1cccnc1	2992054	OIQNKIBKSXWBGG-UHFFFAOYSA-N	258.346	2.604	0	50	CFAA	
C[C@@H]1CCCC[C@H]1N1CCN(Cc2ccncc2)CC1	22146147	YQKCXKYTYWMMKM-NVXWUHKLSA-N	273.424	2.778	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1F)[C@H]1CCCC[C@@H]1O	72116038	XDLVXQDYWQLTNH-STQMWFEESA-N	285.746	2.855	0	50	CFAA	
O=C(O)c1cc(Cl)cc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c1	386728178	BMTZLFNDQPZTAT-IJLUTSLNSA-N	295.722	2.544	0	50	CFAA	
O=CNCc1nc2ccccc2n1Cc1cccc(Cl)c1	4810214	AVVOBMZLFZLJHH-UHFFFAOYSA-N	299.761	2.984	0	50	CFAA	
Cc1nn(-c2ccccn2)c2c1[C@H](N)CC(C)(C)C2	2080385710	YWCZEIQEKYAVRD-LLVKDONJSA-N	256.353	2.548	0	50	CFAA	
CC(C)(C)[C@H]1COCCN(Cc2n[nH]c3c2CCCC3)C1	2325803818	DGGNREFOWQOJDG-CYBMUJFWSA-N	291.439	2.783	0	50	CFAA	
O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2	30182	SKLOHUZEGQSTDR-UHFFFAOYSA-N	259.236	2.807	0	50	CFAA	
CN(C)c1ccc2c(C(F)(F)F)cc(=O)oc2c1	56803	KDTAEYOYAZPLIC-UHFFFAOYSA-N	257.211	2.878	0	50	CFAA	in-vitro
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C)o2)C1	214435	NCTQOYKZQROFFX-CQSZACIVSA-N	278.396	2.668	0	50	CFAA	
CCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1	262145	UZVXAEMUKGXVCD-UHFFFAOYSA-N	268.744	2.525	0	50	CFAA	
CC(C)[C@@H](Nc1cccc(Cl)c1)N1C(=O)CCC1=O	282753	TYZZRPCEPUXNPE-AWEZNQCLSA-N	280.755	2.883	0	50	CFAA	
Cc1cc(C)c(S(=O)(=O)Nc2nccs2)c(C)c1	285873	QYQXBJLBBLGTCA-UHFFFAOYSA-N	282.390	2.869	0	50	CFAA	
Cc1ccccc1NC(=O)C[C@@H]1Nc2ccccc2NC1=O	289240	TZQMZDMPQBAJRP-HNNXBMFYSA-N	295.342	2.756	0	50	CFAA	
CCCC(CC(=O)O)(CC(=O)O)c1ccccc1	393787	VVYCAUXALDXXBS-UHFFFAOYSA-N	250.294	2.674	0	50	CFAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1F	398326	OLNKCRIJIUDDAR-UWVGGRQHSA-N	265.284	2.655	0	50	CFAA	
CC(=O)CCc1ccc(OC(=O)c2cccnc2)cc1	451889	TUCOBDCNZZTFND-UHFFFAOYSA-N	269.300	2.822	0	50	CFAA	
Cc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1	613630	BAANELNOXXKQHM-UHFFFAOYSA-N	281.311	2.670	0	50	CFAA	
O=C(Oc1ccc(-c2ccccc2)nn1)c1ccco1	1057048	DJSVNNGCVFUXAT-UHFFFAOYSA-N	266.256	2.956	0	50	CFAA	
OCCCNC(=S)Nc1ccc(Cl)cc1Cl	2813714	QYYILTXCGKZHJH-UHFFFAOYSA-N	279.192	2.662	0	50	CFAA	
OCCNc1nc(-c2ccccc2F)nc2ccccc12	1780599	AQWJSDWTLYSYAO-UHFFFAOYSA-N	283.306	2.840	0	50	CFAA	
Cc1cc2c(Nc3ncc(C)c(N(C)C)n3)cccc2nn1	2356164591	YXTOHMOTKSFGRL-UHFFFAOYSA-N	294.362	2.846	0	50	CFAA	
CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3	4387711	JLYIBZRYQJEBHZ-UHFFFAOYSA-N	272.300	2.558	0	50	CFAA	in-vivo
CCc1nnc2sc(COc3ccccc3C)nn12	4487489	WUPXCWUZXZBTNN-UHFFFAOYSA-N	274.349	2.636	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1OC	6700503	IBFVLGBJWGJYAU-UHFFFAOYSA-N	297.314	2.832	0	50	CFAA	
CCn1nnnc1NCc1ccc(-c2ccccc2)o1	7602126	KMBSSNKITSNWDM-UHFFFAOYSA-N	269.308	2.565	0	50	CFAA	
Cc1nn2c3c(nnc2c1-c1ccccc1)C(=O)C[C@H](C)C3	9303149	OKVLWOAHFPEKAH-SNVBAGLBSA-N	292.342	2.865	0	50	CFAA	
CCNc1ncnc2sc(C(=O)OCC)c(C)c12	9502546	LYKFWYXSCCJTDY-UHFFFAOYSA-N	265.338	2.608	0	50	CFAA	
CC[C@@H](C[C@](C)(O)CC)NCc1scnc1C	863983674	LZCILZLPBUGRDT-WCQYABFASA-N	256.415	2.871	0	50	CFAA	
CC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1	2509728	BDXCKRRHAYAQCI-UHFFFAOYSA-N	265.740	2.781	0	50	CFAA	in-vitro
COCC(=O)Nc1cccc(-c2ccc3c(c2)OCO3)c1	67841817	FSWSVLVMJNNLAG-UHFFFAOYSA-N	285.299	2.667	0	50	CFAA	
CC[C@@H](C)NC(=O)c1ccc(CN2CCCC2)cc1	10434140	CNJBJINBMJQCFA-CYBMUJFWSA-N	260.381	2.811	0	50	CFAA	
C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1Cc2ccccc2O1	247988031	KWTNSPKZPSNMGY-UXIGCNINSA-N	259.349	2.685	0	50	CFAA	
C/C=C/CC(=O)N1CCCC2(CCN(C)CC2)CC1	67758274	RPGDODXEILQQGH-ONEGZZNKSA-N	264.413	2.677	0	50	CFAA	
Cc1onc(NC(=O)CSC[C@H]2CCCCO2)c1C	452168785	WKFHCZZTBUUXSH-LLVKDONJSA-N	284.381	2.532	0	50	CFAA	
CC(C)(C)NC(=O)N1CCO[C@@H](Cc2ccc(F)cc2)C1	65459944	JCVSEPHZEOCMLG-AWEZNQCLSA-N	294.370	2.577	0	50	CFAA	
O=C(O)c1ccc(-c2nccn2-c2ccncc2)s1	67884820	DCLVDZAVWNNSSS-UHFFFAOYSA-N	271.301	2.694	0	50	CFAA	
CC(C)Cn1ncc(NC(=O)N2CC(C)C2)c1C(F)F	331828124	XOGSAIKAWIIKJI-UHFFFAOYSA-N	286.326	2.960	0	50	CFAA	
Cc1ccc(C)c([C@H]2CN(CCCC(=O)O)[C@H](C)CO2)c1	173884621	LJBWRFFMCXFWMP-GDBMZVCRSA-N	291.391	2.930	0	50	CFAA	
COCC(=O)Nc1ccc2[nH]c(-c3ccccc3)nc2c1	252482744	DMUORKAQQUOVAT-UHFFFAOYSA-N	281.315	2.815	0	50	CFAA	
CC(C)(C)CC(=O)NC(=S)NC1CCCCC1	150264	ISTQQKJSNMLUPY-UHFFFAOYSA-N	256.415	2.746	0	50	CFAA	
CNC(=O)c1ccccc1-c1cccc(NC(C)=O)c1	32541100	DFULPIQZUAFTKX-UHFFFAOYSA-N	268.316	2.672	0	50	CFAA	
Cc1nnccc1NC(=O)NC[C@@H]1CCCCC1(F)F	333572501	YKMROVACKUBKLB-JTQLQIEISA-N	284.310	2.732	0	50	CFAA	
CCOC(COc1cncc(Br)c1)OCC	70043843	XZMUDHOEAZSGOG-UHFFFAOYSA-N	290.157	2.622	0	50	CFAA	
Cc1n[nH]cc1CNC(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21	240707705	HPXWQBGUEUBYTL-MPKXVKKWSA-N	276.384	2.581	0	50	CFAA	
CN(C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2O)CC1	72140299	HPCYSALVGVKMGX-LBPRGKRZSA-N	296.798	2.602	0	50	CFAA	
CN(C)/C=C/C=C/c1cc(=O)cc(/C=C/C=C/N(C)C)o1	38159587	RLZQAEFMWQGNMY-HFBXSBKTSA-N	286.375	2.817	0	50	CFAA	biogenic
Cc1cc(N(C)Cc2c(C)noc2C)n2nc(C)c(C)c2n1	72432383	UTEBBCIFJVTPME-UHFFFAOYSA-N	299.378	2.896	0	50	CFAA	
CC(C)(C)c1cnc(CNC(=O)[C@H]2CC2(C)C)o1	132811614	YQTKTGAJXBKSTG-SECBINFHSA-N	250.342	2.634	0	50	CFAA	
CN1CC[C@H](Nc2cccc(CCC(F)(F)F)c2)C1=O	132886671	FCOHFTRLRLEUHE-LBPRGKRZSA-N	286.297	2.824	0	50	CFAA	
CCN(C(=O)c1cncn1C)[C@@H](C)Cc1ccsc1	487481244	QSXZBYUSWCXMHQ-NSHDSACASA-N	277.393	2.575	0	50	CFAA	
CN1Cc2ccccc2[C@@H](Nc2ccnc3c2cnn3C)C1	376410470	WHGNPIJBZJZIFH-INIZCTEOSA-N	293.374	2.567	0	50	CFAA	
O=C(O)CN1CCc2ccccc2[C@H]1Cc1ccccc1	263579989	VLLRVDGCXVUBTA-QGZVFWFLSA-N	281.355	2.913	0	50	CFAA	
CCN(CCO)CCNc1cccc2ccccc12	44125689	RIPAXUYNSROKDU-UHFFFAOYSA-N	258.365	2.566	0	50	CFAA	
CO[C@](C)(c1nc(-c2ccc(F)cn2)no1)C1CC1	291005435	ACQUEHNFSDKYAY-ZDUSSCGKSA-N	263.272	2.542	0	50	CFAA	
O=C(c1n[nH]c2c1CCC2)N1CC=C(c2ccccc2)CC1	336317146	OCSFYXMSACUQJK-UHFFFAOYSA-N	293.370	2.828	0	50	CFAA	
c1ccc(-c2n[nH]cc2-c2nc([C@H]3CCOC3)no2)cc1	96140536	RYTXSEGWGLBJHN-NSHDSACASA-N	282.303	2.631	0	50	CFAA	
CC(C)(C)c1nnc(NCCCNc2cccnc2)o1	95358879	QFWZAMYWCUXDSF-UHFFFAOYSA-N	275.356	2.676	0	50	CFAA	
CN(C)C(=O)c1cccnc1-c1ccc(-n2cccn2)cc1	97744987	PJKNZEUKCFCZPR-UHFFFAOYSA-N	292.342	2.636	0	50	CFAA	
O=C1CC[C@@]2(CCCN(CCCCCF)C2)CN1C1CC1	91476749	TZZMIISUHALAND-QGZVFWFLSA-N	296.430	2.993	0	50	CFAA	
C[C@@H](N)[C@H]1CCCCN1C(=O)/C=C/c1cccc(F)c1	269176958	FXLPGWLORPJCKS-FPPHFASXSA-N	276.355	2.567	0	50	CFAA	
CCN(C)C1(CNC(=O)CCC(F)(F)F)CCCC1	534646546	BLKOKJTXDWIPNK-UHFFFAOYSA-N	280.334	2.710	0	50	CFAA	
CCN(CC)CC1(NC(=O)c2c(C)cccc2F)CC1	534658156	OQYNDFAEKWUPHJ-UHFFFAOYSA-N	278.371	2.738	0	50	CFAA	
COCCN(C)C(=O)NCc1cc2ccccc2s1	299227900	OPGOLZOATSZBAU-UHFFFAOYSA-N	278.377	2.689	0	50	CFAA	
C[C@@H](NC(=O)c1cc(O)ccc1N)C1=CCCCC1	828909048	AKMRAHOUJGDMFJ-SNVBAGLBSA-N	260.337	2.593	0	50	CFAA	
CCc1ccc(Cn2ncnc2[C@@H]2CCCCN2)cc1	823517583	GGZLCMZFVLXYJK-HNNXBMFYSA-N	270.380	2.703	0	50	CFAA	
Cc1ccc(CNc2ccc(CO)c(CO)c2)cc1C	1875270647	BKUANDQTLLTAEY-UHFFFAOYSA-N	271.360	2.900	0	50	CFAA	
CC(=O)Cn1cncc(-c2ccc3ccccc3c2F)c1=O	1875339632	RCHGQIHTPJMAGW-UHFFFAOYSA-N	296.301	2.792	0	50	CFAA	
CCCC[C@@H]1C=CCN1S(=O)(=O)c1cccs1	952969828	IRJAKKOLHDIDAB-LLVKDONJSA-N	271.407	2.867	0	50	CFAA	
COCc1c(Cl)cccc1NC(=O)[C@H]1CCCN[C@@H]1C	885748299	PGJUFYLEUXORLY-MNOVXSKESA-N	296.798	2.813	0	50	CFAA	
CCOC1CC2(CCN(C(=O)O[C@H](C)CC)C2)C1	1775991083	OWYLBSYOUWKHNV-LKSINWNRSA-N	255.358	2.813	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(CCN2CCC=C(F)C2)C1	583651315	KWDGETGWNVBCCU-UHFFFAOYSA-N	284.375	2.803	0	50	CFAA	
CC(C)(C)c1nnc2ccc(N[C@H]3CC3(C)C)nn12	274809023	MLNAWJKQVKCHFD-VIFPVBQESA-N	259.357	2.632	0	50	CFAA	
CCN1CCN(c2cccc(NCc3cc[nH]c3)c2)CC1	170608682	ATQVBGKUMCBYSQ-UHFFFAOYSA-N	284.407	2.769	0	50	CFAA	
C[C@@H]1CN(C(=O)CCc2ccc(F)cc2)CCS1	171578315	GIWLKQKJKRBXGB-LLVKDONJSA-N	267.369	2.722	0	50	CFAA	
O=C(CCc1ccco1)N1CCCN(C2CCCC2)CC1	172415096	FATYNQCNAFBLMP-UHFFFAOYSA-N	290.407	2.689	0	50	CFAA	
Nc1cc(Br)c(F)c(Br)c1O	95217915	IDMAAPXJSAAGAQ-UHFFFAOYSA-N	284.910	2.639	0	50	CFAA	in-vitro
COCCCN1CCCN(c2cccc(F)c2F)CC1	408524663	XGLVVFWNIDUXPB-UHFFFAOYSA-N	284.350	2.513	0	50	CFAA	
CN(Cc1cccc2ccccc12)C1(CO)CCOCC1	191028741	VJROVTABLNYORD-UHFFFAOYSA-N	285.387	2.813	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)Cc3ccccc3)c2)n[nH]1	193792593	INDJALNBZYGRHJ-UHFFFAOYSA-N	292.342	2.961	0	50	CFAA	
CC[C@@H]1CN(c2nnc(C(C)C)s2)CCN1C(C)C	1529119484	XCJSUICJQZHKFN-GFCCVEGCSA-N	282.457	2.971	0	50	CFAA	
Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1	472563	PXSZMMUKDQJRQY-UKTHLTGXSA-N	268.272	2.685	0	50	CFAA	
OCc1cc(Br)nc(NC2CCCC2)c1	1615571727	MACPOISJTBUDKI-UHFFFAOYSA-N	271.158	2.691	0	50	CFAA	
Cc1nc(C)c(C=C2C(=O)NC(=O)c3ccccc32)s1	1857533331	WXAIPWRZJGZMNY-UHFFFAOYSA-N	284.340	2.571	0	50	CFAA	
CCCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C	11690188	WPQUJMGSWFATOF-UHFFFAOYSA-N	292.770	2.759	0	50	CFAA	
c1ccc(CCC[C@H]2CN(c3ncccn3)CCO2)cc1	12475622	GJJXONRRZNKYHA-INIZCTEOSA-N	283.375	2.705	0	50	CFAA	
CCc1ccccc1N1C[C@H](C(=O)N[C@@H](C)CC)CC1=O	16577953	IKZZBMMGROEHJO-GXTWGEPZSA-N	288.391	2.517	0	50	CFAA	
COc1ncccc1-n1ccnc1-c1cccc2ccnn12	1857725905	SHBPXIIFIBJBMM-UHFFFAOYSA-N	291.314	2.591	0	50	CFAA	
COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C	381849	OCDCZINIWUEMFY-UHFFFAOYSA-N	283.393	2.615	0	50	CFAA	
CSc1ncc(C(=O)O)c(Nc2ccc(C)cc2)n1	20385557	BLPDCHRUEBNPNH-UHFFFAOYSA-N	275.333	2.949	0	50	CFAA	in-vitro
O=C(CCn1ccnc1)N1CCC[C@H]1Cc1ccccc1	363202546	UBRPBLRMFQALGR-INIZCTEOSA-N	283.375	2.507	0	50	CFAA	
O=C(OCc1ccccc1)[C@@H]1C[N@@]1Cc1ccccc1	1857776407	BFJUHMYAEJXNBP-FUHWJXTLSA-N	267.328	2.614	0	50	CFAA	
O=C(CN1CCC[C@@H]1c1ccco1)NCc1cccs1	116293117	CVWRLEOWGVJUQO-CYBMUJFWSA-N	290.388	2.794	0	50	CFAA	
COc1ccc(CC[C@@H](C)NC[C@@H]2CCCO2)cc1	12383431	NRQSMLWHXBQLBA-CJNGLKHVSA-N	263.381	2.785	0	50	CFAA	
c1ccc(Cc2ccccc2OCCN2CCOCC2)cc1	20639354	DQESEABEPUDVEZ-UHFFFAOYSA-N	297.398	2.988	0	50	CFAA	in-vivo
Cn1ncc2ncc(-c3csc4c(O)nccc34)cc21	2325863167	YCMKWZSRTBSXOI-UHFFFAOYSA-N	282.328	2.951	0	50	CFAA	
COc1ccc(CNC(=O)C(Cl)(Cl)Cl)cc1	68257	RGHIABQAGTVHJA-UHFFFAOYSA-N	282.554	2.682	0	50	CFAA	
Cc1ccc([C@]2(C)N(O)[C@H](C)C(c3ccccc3)=[N+]2[O-])o1	1191068	MYDWXFODLRZOJP-MLGOLLRUSA-N	286.331	2.854	0	50	CFAA	
O=C1C[C@@H](c2cccc(O)c2)c2cc3c(cc2N1)OCO3	1461184	AWTQENNHOKTWDF-NSHDSACASA-N	283.283	2.595	0	50	CFAA	
CCCCOc1ccc([C@](C)(N)CC(=O)O)cc1	2469624	FQKDURCKXYFUDK-CQSZACIVSA-N	251.326	2.514	0	50	CFAA	biogenic
CCOc1cc(CNCCO)c(Cl)cc1OC(C)C	4868368	QRZWTSPPPSLNJV-UHFFFAOYSA-N	287.787	2.608	0	50	CFAA	
Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1	8286813	FIXJGDQUXTYZCH-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
Cc1nn2c3c(nnc2c1-c1ccccc1)C(=O)CCC3	9225449	BMCGHWXMUAFKLU-UHFFFAOYSA-N	278.315	2.619	0	50	CFAA	
COc1cc2nc[nH]c(=O)c2cc1OCc1ccccc1	54965399	UEDIEWQHFJNDTF-UHFFFAOYSA-N	282.299	2.511	0	50	CFAA	
Cc1cc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)c2c(C)noc2n1	101687572	WMCWMNJRQMPTPZ-RWMBFGLXSA-N	297.358	2.782	0	50	CFAA	
CC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl	10779125	YVABHBWAJMFSHC-UHFFFAOYSA-N	255.701	2.864	0	50	CFAA	
Nc1ccccc1-c1nnc(Cc2ccccc2)[nH]1	170621842	PAUAMUKNKRNLIV-UHFFFAOYSA-N	250.305	2.645	0	50	CFAA	
CNc1ncccc1CN(C)[C@@H](C)Cc1cc(C)ccn1	55053831	SZSCCBJYDOVOBT-AWEZNQCLSA-N	284.407	2.890	0	50	CFAA	
CC(C)=C[C@@H]1[C@@H](C(=O)NC[C@H]2CCCO2)C1(C)C	248193298	MYZQYOHYPKKNDE-UPJWGTAASA-N	251.370	2.520	0	50	CFAA	
C/C=C(\C)CN(C)C[C@@H]1CC(=O)N(C2CCCC2)C1	65533734	FPCLNJWFVYDYSQ-HIICFIELSA-N	264.413	2.676	0	50	CFAA	
C=CC(=O)N1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F	328600749	ZMGCCOJWYYXGQY-SKDRFNHKSA-N	285.265	2.526	0	50	CFAA	
C/C=C(\C)CN1CCC(CNC(=O)C(C)(C)C)CC1	67908767	RDPPTFKFVNZHFI-AWNIVKPZSA-N	266.429	2.827	0	50	CFAA	
COc1ccccc1-c1cc(C(F)F)n2ncnc2n1	2800247	XNLOVQJIKQEJDN-UHFFFAOYSA-N	276.246	2.738	0	50	CFAA	
COC(=O)[C@@](Cl)(c1ccc(O)cc1)C(F)(F)F	3622891	IYWUFBFKKKLYDL-VIFPVBQESA-N	268.618	2.562	0	50	CFAA	
COc1cc(OC)nc(-c2cccc3cccnc23)n1	32516108	GJBLRIAWTRYTQT-UHFFFAOYSA-N	267.288	2.709	0	50	CFAA	
Cc1ccc(-c2cccnc2)cc1N1C(=O)[C@H](C)N(C)C1=O	334477352	QAEAMGLBFWTTOJ-LBPRGKRZSA-N	295.342	2.844	0	50	CFAA	
O=C([C@H]1C[C@@]12CCNC2)N1CCCC2(CCCCC2)CC1	335054897	PGWPOACVVCQGLP-CRAIPNDOSA-N	290.451	2.949	0	50	CFAA	
Cn1cc(NC(=O)N2CCC[C@@H](Cc3ccccc3)C2)cn1	335351603	GJVBPZVLRHZAIN-HNNXBMFYSA-N	298.390	2.907	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)Cc3ccoc3)c2)n[nH]1	132327178	JNSSRRDKYKAFFG-UHFFFAOYSA-N	282.303	2.554	0	50	CFAA	
CCN1CCC[C@H]1CNc1cc(C(C)C)nc2ccnn12	72419218	JQWYVUOJSIZOMY-ZDUSSCGKSA-N	287.411	2.749	0	50	CFAA	
CCN(Cc1cccnc1)C(=O)c1c(O)cccc1F	219419699	GFYJMUGEVSJHCM-UHFFFAOYSA-N	274.295	2.589	0	50	CFAA	
COC(C)(C)[C@@H](C)NCc1cccc(-c2cnn(C)c2)c1	340535672	QYCICXVOAKJKLZ-CYBMUJFWSA-N	287.407	2.990	0	50	CFAA	
CN[C@@H]1CCCN(C(=O)C[C@@H](C)c2ccccc2C)C1	133140098	ARZMSOPPDCKKPI-HUUCEWRRSA-N	274.408	2.699	0	50	CFAA	
Clc1ccccc1O[C@H]1CCN(CCn2ccnc2)C1	133354098	AXCXPXQKNDJFDP-ZDUSSCGKSA-N	291.782	2.690	0	50	CFAA	
Cc1ccc([C@H]2CC(=O)Nc3c2c(O)nn3C(C)C)cc1	72115427	KHTGMPYITMZDHG-GFCCVEGCSA-N	285.347	2.952	0	50	CFAA	
O=C(CCc1ccco1)N1CCC[C@@H]1c1ccccn1	72408289	QQNJGLGYEDFGOZ-OAHLLOKOSA-N	270.332	2.971	0	50	CFAA	
Cc1ccsc1CN(CC(C)C)C(=O)N[C@@H](C)C(=O)O	426593818	QSILJYFCQXWUCC-NSHDSACASA-N	298.408	2.697	0	50	CFAA	
CCN(Cc1ccc(Cl)c(Cl)c1)[C@H]1COC[C@@H]1O	97076304	RPVPOCKEWIKLAV-STQMWFEESA-N	290.190	2.575	0	50	CFAA	
CCCc1nnc(N(C)CCc2nc3ccccc3[nH]2)o1	95379517	FEJJRFHWNHBQGY-UHFFFAOYSA-N	285.351	2.577	0	50	CFAA	
CSc1ccccc1-c1nc([C@@H]2CCOC2)no1	96136565	SXSNDZSQSVNAMX-SECBINFHSA-N	262.334	2.962	0	50	CFAA	
CCn1nc(-c2cccc([C@@H](C)N(C)C)c2)nc1N(C)C	96153435	PSFILNNLDZFKNK-GFCCVEGCSA-N	287.411	2.654	0	50	CFAA	
C[C@H](OCC1CC1)C(=O)Nc1ccc2nc(S)oc2c1	163559240	SKLMLFWNQLTJJB-QMMMGPOBSA-N	292.360	2.870	0	50	CFAA	
CS(=O)(=O)Cc1ccc(-c2ccc3[nH]ccc3c2)nc1	97505803	HORSFBGZSVKGCH-UHFFFAOYSA-N	286.356	2.775	0	50	CFAA	
CCn1nc(C(C)C)cc1C(=O)NCCCSC	91694383	IYPIOTRUVNCJJO-UHFFFAOYSA-N	269.414	2.509	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1C	241081878	YRWGVPOEVCQBBK-JQVOGXOBSA-N	293.366	2.861	0	50	CFAA	
C[C@H](CN(C)C(=O)[C@H]1C[C@H]1c1ccccc1Cl)C(=O)O	299742263	AXBQFCILQZAJHF-USWWRNFRSA-N	295.766	2.623	0	50	CFAA	
Cc1cnc(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)cn1	250868165	ISCZAWRAFCMMIX-MBNYWOFBSA-N	259.353	2.578	0	50	CFAA	
COCCOc1ccc(-c2cc(C(N)=O)ccc2C)cc1	534639419	MAAICKACVRAAGR-UHFFFAOYSA-N	285.343	2.786	0	50	CFAA	
COc1cnc(Cl)nc1Oc1cccc(N)c1	261507794	MKJUJTJLHKCUGS-UHFFFAOYSA-N	251.673	2.513	0	50	CFAA	
NC(=O)c1cc(Cl)c(Cl)c(OC(F)F)c1	263625117	WXPXNWYHIQJCBJ-UHFFFAOYSA-N	256.035	2.694	0	50	CFAA	
C[C@H](CCCC(C)(C)O)NC(=O)Nc1cncc(F)c1	299795338	LCHYWHWOHATURL-SNVBAGLBSA-N	283.347	2.672	0	50	CFAA	
CC(C)OCC1CCN(C(=O)c2ccc(F)c(O)c2)CC1	299779011	TXHUQIAVOJKGQT-UHFFFAOYSA-N	295.354	2.809	0	50	CFAA	
Cc1nc([C@@H](C)CN2CCCC2)n(-c2ccccc2F)n1	825290797	IDPQNZOGFGWIQC-LBPRGKRZSA-N	288.370	2.914	0	50	CFAA	
Fc1c[nH]ccc1=NCC1CCN(C2CCCC2)CC1	826629777	IUUMCEFEJGWBQZ-UHFFFAOYSA-N	277.387	2.709	0	50	CFAA	
c1ccn2c([C@H]3CCCN(Cc4ccoc4)C3)nnc2c1	584884168	RYCLLAQQLYIZNG-AWEZNQCLSA-N	282.347	2.702	0	50	CFAA	
CCCCc1ncc(CN(C)CCn2nc(C)cc2C)[nH]1	670449789	QPPGMLYAMXGUNX-UHFFFAOYSA-N	289.427	2.698	0	50	CFAA	
CC(C)CCO[C@@H](C)c1nc(-c2cc[nH]n2)no1	1875285998	JUCPSIBYAUJLDD-VIFPVBQESA-N	250.302	2.583	0	50	CFAA	
CC[C@H](C)[S@](C)(=O)=NC(=O)c1c(Cl)cnn1CC	1875299289	GSZRHVSZMCQUBV-ASCAZGACSA-N	291.804	2.593	0	50	CFAA	
C=CC(=O)NCCCc1oc(C(C)(C)C)nc1C	1875376288	RGOHVDVRDUPPKN-UHFFFAOYSA-N	250.342	2.515	0	50	CFAA	
CCCCS(=O)(=O)N(C)Cc1cccc2cnccc12	952979949	VNIXHUJYIVVLCV-UHFFFAOYSA-N	292.404	2.797	0	50	CFAA	
CC(C)Oc1ccc(CNc2nccc3nc[nH]c23)cn1	891861395	NBCJXWLPXDZNQR-UHFFFAOYSA-N	283.335	2.752	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@@H]1NCc1ncc[nH]1	246047039	SXFNDTUCIGICGY-HWWDLCQESA-N	298.434	2.656	0	50	CFAA	
CCc1ccc([C@H](C)C(=O)Nc2cncc(F)n2)cc1	1775999225	BMUQELCKLVSDHY-JTQLQIEISA-N	273.311	2.920	0	50	CFAA	
CC[C@H]1[C@H](NC(=O)c2csc(C(C)C)n2)[C@H]2CCO[C@@H]12	1565514832	MMKTWCOYNJPVQS-LFSVMHDDSA-N	294.420	2.810	0	50	CFAA	
CCCN1C(=O)COc2ccc(Br)cc21	85477141	HLIKGVGAPMAWBY-UHFFFAOYSA-N	270.126	2.585	0	50	CFAA	in-vitro
CCn1c(SCc2cn[nH]c2)nnc1-c1ccco1	408515027	MIFWUQIYBNKMRU-UHFFFAOYSA-N	275.337	2.573	0	50	CFAA	
CC1(C)CN(C(=O)c2cccnc2)CC2(CCCC2)O1	189364668	UXDFTTZIYCXFEU-UHFFFAOYSA-N	274.364	2.645	0	50	CFAA	
O=C(O)c1cc2ncc(-c3ccccc3Cl)cn2n1	67688916	GWHHALADMHXEFM-UHFFFAOYSA-N	273.679	2.748	0	50	CFAA	
CC(C)n1cc2c(n1)[C@H](NC(=O)Cc1ccco1)CCC2	781055063	OZAIIZSMVJETKP-CQSZACIVSA-N	287.363	2.793	0	50	CFAA	
c1csc(CN2CCC[C@@H](Nc3cnccn3)C2)c1	1529159964	YTUWRYREDLPQTQ-GFCCVEGCSA-N	274.393	2.615	0	50	CFAA	
CCC(CC)CC(=O)N[C@H]1COC[C@H]1Cc1ccncc1	1704280566	FUJSTCMDYMYBSD-CVEARBPZSA-N	290.407	2.582	0	50	CFAA	
COc1ccc(CCNC(=O)/C=C/c2ccc(C)o2)cc1	475878	OCAFNFBLFVYALM-MDZDMXLPSA-N	285.343	2.969	0	50	CFAA	
Cc1ncc(CN[C@@H](C)c2cc(Br)ccn2)o1	1857531762	PDGFFWYCDNRSQS-QMMMGPOBSA-N	296.168	2.991	0	50	CFAA	
Cc1cc(O)c(Cl)cc1-c1nnnn1-c1ccccc1	1772705028	JSBSOZYUJQVVTA-UHFFFAOYSA-N	286.722	2.997	0	50	CFAA	
C[C@@]12C[C@H]1CN(C(=O)c1ccc3ncsc3c1)C2	1772815748	VDVVQLGXTKDIGA-HZMBPMFUSA-N	258.346	2.778	0	50	CFAA	
CC1(C)CC(=O)c2cn3nc(-c4ccccc4)nc3nc2C1	5487855	OUXQVEZMJYGAHQ-UHFFFAOYSA-N	292.342	2.946	0	50	CFAA	
Cc1c(C(=O)Nc2ccccc2F)nnn1-c1ccccc1	5033415	OSHJVYBYTINKKU-UHFFFAOYSA-N	296.305	2.967	0	50	CFAA	
CCOC(=O)c1ccc2nc(-c3ccccn3)[nH]c2c1	154669392	SKGFTGVFCNHPEY-UHFFFAOYSA-N	267.288	2.802	0	50	CFAA	
CCOC(=O)c1nc(-c2cccc(OC)c2)cs1	35633085	LICDZGCEUQAHRU-UHFFFAOYSA-N	263.318	2.995	0	50	CFAA	in-vitro
O=C(O)c1cccnc1CN1CCC[C@H]1c1ccco1	65453150	FKNFYZHSYWNOLL-ZDUSSCGKSA-N	272.304	2.710	0	50	CFAA	
CCCn1cnnc1CN[C@@H](C)CCc1ccccc1	65457698	LIVSUPXHZLNDTA-AWEZNQCLSA-N	272.396	2.799	0	50	CFAA	
O=C(O)c1ccc(-c2cnc3ccccc3c2)nc1	534581083	WUUSIGRUXHTRPJ-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	
Cc1cc([C@H]2CCCN2Cc2cc(C(=O)O)co2)on1	572609159	DIWGCJJSLKRKFG-GFCCVEGCSA-N	276.292	2.611	0	50	CFAA	
CCCOC[C@H]1CCN(Cc2noc(CC(C)C)n2)C1	670459771	YDTRSXJVJIFMND-ZDUSSCGKSA-N	281.400	2.517	0	50	CFAA	
OC[C@H](C[C@@H]1CCCO1)N[C@H]1CCCc2sccc21	886666657	XLNCOLOQBWUVMM-OBJOEFQTSA-N	281.421	2.645	0	50	CFAA	
C[C@H]1CC[C@@H](CC(=O)N2[C@H](CO)C[C@@H]3CCCC[C@@H]32)C1	2325781670	YZJQRBTYLXKHOL-QRJUGERDSA-N	279.424	2.965	0	50	CFAA	
C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1ccc(F)cc1	2325864564	SLYIKWFPAJKTRU-XUJVJEKNSA-N	275.371	2.946	0	50	CFAA	
O=C(c1ccc2c(c1)OCO2)N1CCc2ccccc21	30204	WQVWCNGGJFMCEF-UHFFFAOYSA-N	267.284	2.618	0	50	CFAA	
O=C(CNC(=O)C1CCCCC1)Nc1ccc(Cl)cc1	306844	QETSDJNFIAUZKZ-UHFFFAOYSA-N	294.782	2.975	0	50	CFAA	
O[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1	207100	CGWXRMJZQYQZNH-SNVBAGLBSA-N	260.164	2.950	0	50	CFAA	
O=C(OCCN1CCCCC1)c1cccc(Cl)c1	210723	HSQRQXWTFFKOSH-UHFFFAOYSA-N	267.756	2.983	0	50	CFAA	
CCN1CCC(N[C@H](C)c2ccc(F)cc2)CC1	213543	FRXTVKMLTMOUJU-GFCCVEGCSA-N	250.361	2.961	0	50	CFAA	
C[C@H]1CN(C(=O)CCCc2ccccc2)C[C@H](C)O1	318148	USQSZQZXLIKUNP-KBPBESRZSA-N	261.365	2.645	0	50	CFAA	
CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(C)s1	365835	BGVULWURTRTEKK-GFCCVEGCSA-N	294.376	2.590	0	50	CFAA	
O=C(NC1CCCC1)c1ccc(Br)o1	371758	MTTQOYXAPJQUDN-UHFFFAOYSA-N	258.115	2.715	0	50	CFAA	
CCc1ccccc1NC(=O)NCc1cccnc1	397163	UJYNALZJGXZBID-UHFFFAOYSA-N	255.321	2.966	0	50	CFAA	
CCOc1ccc(C)cc1S(=O)(=O)Nc1cccnc1	528358	QPZBPJFUTKWAKA-UHFFFAOYSA-N	292.360	2.590	0	50	CFAA	
Cc1c(Cl)cccc1NC(=S)N1CCC[C@@H](O)C1	612922	RYTKBIOPGYYBGT-SNVBAGLBSA-N	284.812	2.802	0	50	CFAA	
C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccccc1Cl	2852893	WRXZUOIVCJWKMH-PWSUYJOCSA-N	294.782	2.973	0	50	CFAA	
Cc1c([C@@H](C)NC(=O)Nc2ccc(F)cc2F)cnn1C	4196682	DEWZVPZJPNOHNJ-MRVPVSSYSA-N	294.305	2.889	0	50	CFAA	
O=C1NN=C(c2ccc(Cl)cc2)[C@H]2CCCC[C@@H]12	6332394	HWFUPBCYNWIKDD-NWDGAFQWSA-N	262.740	2.980	0	50	CFAA	
CCOc1cc(C)c(S(=O)(=O)N(CC)CC)cc1C	6747518	WQNGLHYMAWHJHU-UHFFFAOYSA-N	285.409	2.733	0	50	CFAA	
O=C(O)c1cn[nH]c1-c1cccc(Br)c1	8700072	HXZRKWVFIZVNLV-UHFFFAOYSA-N	267.082	2.537	0	50	CFAA	
C[C@@]1(O)CCCCN(C(=O)OCc2ccccc2)C1	110916282	VRURZGYOOPPNNT-OAHLLOKOSA-N	263.337	2.560	0	50	CFAA	
CCn1c(CCNC(=O)c2cc[nH]c2C)nc2ccccc21	175910419	DUCZQDPIMCUTHC-UHFFFAOYSA-N	296.374	2.665	0	50	CFAA	
Cc1nc(-c2ccc(C)c(O)c2)n(-c2ncccc2C)n1	65371296	IKDYUTUSNHDLAU-UHFFFAOYSA-N	280.331	2.960	0	50	CFAA	
CN(CCc1ccccc1)[C@H]1CCCN(Cc2ncc[nH]2)C1	20534124	XEEAHHONRAKSOO-KRWDZBQOSA-N	298.434	2.549	0	50	CFAA	
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1	126952254	RFGKUIHLISNSNF-UHFFFAOYSA-N	287.338	2.843	0	50	CFAA	
CC(C)(C)OC(=O)N1CCN(Cc2cccc(F)c2)CC1	77253442	PZTARVOTAOMDPS-UHFFFAOYSA-N	294.370	2.878	0	50	CFAA	
CCCC[C@@H]1NC(=O)N(C[C@@H]2C[C@H]2c2ccccc2)C1=O	252487202	UMHIUFJIYYLHSR-KKUMJFAQSA-N	286.375	2.901	0	50	CFAA	
C[C@@H]1CCN(Cc2ccccc2C(=O)N(C)C)CC1(F)F	335296338	NBDOBJPNUNMUGJ-GFCCVEGCSA-N	296.361	2.866	0	50	CFAA	
OCCCN1CCC[C@@H](CCc2ccc(F)cc2)C1	72145032	VYNBPOKKDRISCR-HNNXBMFYSA-N	265.372	2.853	0	50	CFAA	
C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)C1(CN)CCCC1	253433229	UHBUDBQBUUVIQR-GDBMZVCRSA-N	286.419	2.910	0	50	CFAA	
Nc1nc(-c2ccc(-c3cncnc3)cc2)cs1	32587066	AQBSKRRCKJLMCN-UHFFFAOYSA-N	254.318	2.849	0	50	CFAA	
O=C(Nc1ccc(F)cc1F)N1CC(c2ccncc2)C1	72157220	QAJJABFBKMNANL-UHFFFAOYSA-N	289.285	2.991	0	50	CFAA	
C[C@H]1C[C@@H]1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1	363616519	CARKLQZZNUFJQO-LRDDRELGSA-N	290.382	2.562	0	50	CFAA	
Cc1ccnc(C2CCN(Cc3cscn3)CC2)n1	363776375	IZFFPJKFBOKUTQ-UHFFFAOYSA-N	274.393	2.621	0	50	CFAA	
COCCN(CC(F)F)C(=O)c1ccc2ncccc2c1	158293082	LVUMQCMOZGORLO-UHFFFAOYSA-N	294.301	2.589	0	50	CFAA	
CCCc1nccn1Cc1nc(-c2ccc(OC)cc2)no1	72145645	IWTJFPUZBQLPCT-UHFFFAOYSA-N	298.346	2.943	0	50	CFAA	
O=C(NCCc1ccsc1)N1C[C@H]2CCC[C@H]2C1	176450284	SHUKUUHXGFGVJJ-BETUJISGSA-N	264.394	2.732	0	50	CFAA	
C[C@H]1Sc2ccc(Br)cc2NC1=O	82620497	WUBGRNFSCYNDSN-RXMQYKEDSA-N	258.140	2.882	0	50	CFAA	
Cn1cnc(C(=O)N2CCC[C@@H]2c2cccc(F)c2)c1	179033114	LGUWEWPAXFBGES-CQSZACIVSA-N	273.311	2.537	0	50	CFAA	
Cc1cc(CNc2ccc(F)cn2)nc(N2CCCC2)n1	292367946	RVSBMXIVNHTYQW-UHFFFAOYSA-N	287.342	2.531	0	50	CFAA	
Cc1nc(N[C@H]2CCC[C@@H](N)C2)ccc1Br	382449545	LZRDEOHEUMELNV-ZJUUUORDSA-N	284.201	2.834	0	50	CFAA	
C[C@@H](c1ccc(-c2cnc3nccnc3n2)cc1)N(C)C	426536009	ZZBYNWQHYUQHQQ-NSHDSACASA-N	279.347	2.709	0	50	CFAA	
Fc1ccc(CCc2nc([C@@H]3CCOC3)no2)cc1F	96139785	GAEOVVVXPPBYES-SNVBAGLBSA-N	280.274	2.637	0	50	CFAA	
Cc1c[nH]c(CCN2C[C@@](C)(c3ccccc3)CCC2=O)n1	92076836	ASTMTHADIXLSAX-SFHVURJKSA-N	297.402	2.841	0	50	CFAA	
COc1ccc(C(C)(C)C)cc1NC(=O)N[C@H]1CCOC1	95504900	SENDOSZFFUETMR-LBPRGKRZSA-N	292.379	2.903	0	50	CFAA	
CCC[C@]1(CO)CCCN(Cc2cscn2)C1	91756802	YMTFUPQIHBBMDA-ZDUSSCGKSA-N	254.399	2.518	0	50	CFAA	
CSc1ccc(-c2nc([C@H]3CCOC3)no2)cc1	96149899	AQSVSLQPJJCBCZ-JTQLQIEISA-N	262.334	2.962	0	50	CFAA	
c1ccc2oc(-c3nc([C@@H]4CCOC4)no3)cc2c1	96148436	JHTSISISKUPVQH-SNVBAGLBSA-N	256.261	2.987	0	50	CFAA	
COc1cccc2c1OC[C@@H](Cc1cnc(N)c(C)c1)C2	95502280	BWHYSUWYBWGASB-ZDUSSCGKSA-N	284.359	2.775	0	50	CFAA	
COc1cccnc1C[C@H]1CC(=O)N(c2ccccc2)C1	244795710	RMFABHSHVIOQNH-ZDUSSCGKSA-N	282.343	2.686	0	50	CFAA	
Cc1cccc(C[C@@H](C)NC(=O)CCC(F)(F)F)n1	252504249	VITFMGRIYIZYRI-SNVBAGLBSA-N	274.286	2.780	0	50	CFAA	
Cc1nonc1CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2	534653600	PRALGNQJTYMUIU-NSHDSACASA-N	299.374	2.677	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@H](CC2CC2)[C@@H]1C(=O)O	261361100	IUWKSGLMVOTFRQ-VXGBXAGGSA-N	283.368	2.887	0	50	CFAA	
COc1ccc(NC(=O)NCC[C@H]2CCCOC2)cc1	299771715	VVUQGIZWYIYQCA-GFCCVEGCSA-N	278.352	2.633	0	50	CFAA	
COc1cccc(-c2ccc(-c3cc[nH]c(=N)n3)cn2)c1	390822250	FKVQWAWQQVCJTF-UHFFFAOYSA-N	278.315	2.627	0	50	CFAA	
CC(C)c1noc([C@H](C)NC(=O)C(C)(C)n2cccc2)n1	822284994	CKAPKZHINVDJED-NSHDSACASA-N	290.367	2.607	0	50	CFAA	
CC/C=C\CCCN1CCC[C@H](CCC(=O)NC)C1	670455612	QKQUXYIULRTDLL-FOSCPCJNSA-N	266.429	2.971	0	50	CFAA	
c1cc(OC[C@H]2C[N@@]2CC2CC2)cc(Oc2ccncn2)c1	1875381772	HLFZKULBDDYKDF-JLTOFOAXSA-N	297.358	2.742	0	50	CFAA	
C=CS(=O)(=O)CCN1CC[C@@H](C)C[C@@H]1c1ccco1	1775994817	HMYHWRMPKWBAQF-CHWSQXEVSA-N	283.393	2.611	0	50	CFAA	
CCN1CCC[C@@H](NC[C@H]2C[C@@H](O)C2)c2ccccc21	1775985437	BMLQIVDXDGXFKE-IJEWVQPXSA-N	274.408	2.708	0	50	CFAA	
CC[C@](C)(O)CN(Cc1ccccc1)C(=O)c1ccccn1	170603739	BHFRJUUGGAMDJW-SFHVURJKSA-N	298.386	2.885	0	50	CFAA	
CC(C)Oc1ccc(NC(=O)c2cccs2)nn1	191309718	DIZPWJIWJXWFOR-UHFFFAOYSA-N	263.322	2.578	0	50	CFAA	
O=C(Cc1ccc(F)c(F)c1)Nc1cc(C(=O)O)cs1	191359634	AJHPGPMFYCMYNQ-UHFFFAOYSA-N	297.282	2.906	0	50	CFAA	
Cc1cc(NC(=O)C[C@H]2CCCC(=O)N2)ccc1Cl	654248609	LSVBCWBWTKWHQF-SNVBAGLBSA-N	280.755	2.646	0	50	CFAA	
C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1ccc[nH]1	760951425	KPZAHJKPRDBXMS-NSHDSACASA-N	280.331	2.896	0	50	CFAA	
COc1cnc(F)c(NC(=O)c2ccoc2C2CC2)c1	585128587	HANJZVJDLGMUSS-UHFFFAOYSA-N	276.267	2.952	0	50	CFAA	
COc1cc(CN(C)Cc2cncc(Cl)c2)sn1	952995757	XXTKCIJQVUWRMP-UHFFFAOYSA-N	283.784	2.832	0	50	CFAA	
CCNCC[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1	15003465	GABCPZYCRVEBAE-AWEZNQCLSA-N	280.799	2.831	0	50	CFAA	
COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)NCC2	19228462	ZTQXEYAKPXBTSL-KRWDZBQOSA-N	285.343	2.645	0	50	CFAA	biogenic
CC(=O)Oc1nc(Cl)c(Cl)c(N)c1Cl	19912850	XITIJVHNNSJSMG-UHFFFAOYSA-N	255.488	2.549	0	50	CFAA	
C[C@H](O)c1nc2ccc(-c3cccc4nc(O)[nH]c34)cc2[nH]1	1857717190	YJBZHFVQASTLJU-QMMMGPOBSA-N	294.314	2.865	0	50	CFAA	
Cc1noc([C@H](NCc2ccsc2)C2CCOCC2)n1	328616787	CAMXPPBEWQKEFK-CYBMUJFWSA-N	293.392	2.697	0	50	CFAA	
CC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1	5392382	MZDWQTCYMRODEK-UHFFFAOYSA-N	268.316	2.575	0	50	CFAA	
CCc1nnc([C@H](C)N2CC[C@@H](Nc3ccccc3)C2)o1	329389806	UQENOGYBDKTRKV-GXTWGEPZSA-N	286.379	2.879	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@@H](N)C[C@@H]1C)Cc1cccc(F)c1	237541543	FVACLIGPJJFFEJ-HEHGZKQESA-N	292.398	2.733	0	50	CFAA	
Cc1c[nH]nc1CNC(=O)Cc1cccc(C(F)(F)F)c1	1875269915	SEERLNAUIIFVCT-UHFFFAOYSA-N	297.280	2.596	0	50	CFAA	
CCn1c(C)nnc1CN[C@H](C)[C@H]1CCC[C@@H](C)C1	221718186	UGDJMGGLEZTWIH-BZPMIXESSA-N	264.417	2.911	0	50	CFAA	
O=C(CCN1CCCC1)Nc1ccc(Br)cc1	176178	BOKSTEVBDOXAQL-UHFFFAOYSA-N	297.196	2.874	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)co1	130654189	ILBZJNZLLKFFJJ-ZNMIVQPWSA-N	277.364	2.744	0	50	CFAA	
COc1ccc(CN2CC(N3CCCCC3)C2)c(F)c1	97742728	VFYKMVNFBNFCJI-UHFFFAOYSA-N	278.371	2.504	0	50	CFAA	
c1ccc(N=c2nc(-c3conc3[C@@H]3CCCO3)o[nH]2)cc1	2325801469	KADGZWCTJTUCLB-LBPRGKRZSA-N	298.302	2.742	0	50	CFAA	
CC(C)(C)NC[C@H](O)COc1ccc2ccccc2c1	124628	JBZCAAUCFLMBPV-HNNXBMFYSA-N	273.376	2.968	0	50	CFAA	
Cc1onc(-c2ccccc2)c1C(=O)n1cccn1	218421	TUZZIPNMNHYTNL-UHFFFAOYSA-N	253.261	2.535	0	50	CFAA	
O=C(O)CCCCCNC(=O)c1ccc(Cl)cc1	2057273	LVVXUQMNFZJIBO-UHFFFAOYSA-N	269.728	2.715	0	50	CFAA	
Cn1c([C@@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21	2362617	WHDNLKUHRVJABD-LLVKDONJSA-N	271.364	2.688	0	50	CFAA	
Cc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1	2522121	QMBUSCJEARRTEH-UHFFFAOYSA-N	270.210	2.898	0	50	CFAA	
Cc1nc(N[C@H](CO)c2ccc(F)cc2)nc(C)c1C	2356151554	NESVQGJNTMELMZ-CQSZACIVSA-N	275.327	2.686	0	50	CFAA	
CCc1ccccc1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1C	2854907	UIYCTRMRDQKSAI-TZMCWYRMSA-N	288.391	2.882	0	50	CFAA	
COC(=O)c1ccn2c(-c3ccccn3)cccc12	4542998	LTMNXRRIPCACEF-UHFFFAOYSA-N	252.273	2.788	0	50	CFAA	
C[C@@](O)(c1ccccn1)c1ccc2ccccc2n1	1514585	IDLFMRHGQOPLNN-MRXNPFEDSA-N	250.301	2.886	0	50	CFAA	
COc1ccccc1-c1noc([C@@H](C)NC(=O)C(C)C)n1	4998249	KWSGNNRJXKLZRH-SNVBAGLBSA-N	289.335	2.578	0	50	CFAA	
CN(C)C[C@H]1CCCCN1C(=O)c1cccc2ncccc12	114687281	NGFMPEXRNPBERG-CQSZACIVSA-N	297.402	2.791	0	50	CFAA	
CCCCCC[C@H]1C[C@H](CCc2nnc(S)[nH]2)C(=O)O1	8691541	SRSOEBVNNJDAKO-QWRGUYRKSA-N	297.424	2.928	0	50	CFAA	
COc1ccc(F)cc1S(=O)(=O)Nc1cccc(C)c1	10301845	OBCGPOCVROUJKH-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
CCCCOc1ccc(CN(C)CCN(C)C)cc1	23281367	ZCCQIQZMCUJWMU-UHFFFAOYSA-N	264.413	2.859	0	50	CFAA	
CC(C)c1ccc(N)c(I)c1	39261947	JIDLOAJVWCFQAG-UHFFFAOYSA-N	261.106	2.997	0	50	CFAA	
O=C(O)CCN1CCSC[C@H]1c1ccc(Cl)cc1	238161137	YYSYAUSWCKKILA-LBPRGKRZSA-N	285.796	2.905	0	50	CFAA	
O=C([C@H]1CCCO1)N1CC[C@](F)(c2cc(F)cc(F)c2)C1	253416372	NBYOZGRALSYNOJ-UKRRQHHQSA-N	299.292	2.541	0	50	CFAA	
CCC[C@H](NC(=O)[C@H](C)c1ccc2ccccc2c1)C(N)=O	286403371	PSWJTGVANNJYFW-WBMJQRKESA-N	298.386	2.714	0	50	CFAA	
CC(C)(C)c1ccc2c(c1)CCCN2[C@H]1CCNC1=O	179593343	CBDXUFIVQDSTKR-HNNXBMFYSA-N	272.392	2.625	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc(N2CCOCC2)cc1	83502283	SRMBUHFNPUQJFY-UHFFFAOYSA-N	278.352	2.870	0	50	CFAA	
Cc1nnc(CC(=O)N[C@H]2CCCc3sccc32)s1	613559716	DIYJGJXSCSROOP-JTQLQIEISA-N	293.417	2.644	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@@H]2COc3ccccc3C2)no1	82109300	IBFIHYVCXAVZSV-LBPRGKRZSA-N	286.331	2.532	0	50	CFAA	
COc1c(F)cccc1CN1CCC[C@@H](CCC(=O)O)C1	97743116	QGRKYDWIYJBGJA-LBPRGKRZSA-N	295.354	2.911	0	50	CFAA	
CCOC(=O)[C@H]1CCc2nc(Br)sc2C1	96029259	SIKMIRQRUUUIKQ-LURJTMIESA-N	290.182	2.574	0	50	CFAA	
Nc1ccc(-c2ccncc2)cc1NC(=O)N1CCCC1	143907521	YZXBMJVMSBSGMM-UHFFFAOYSA-N	282.347	2.959	0	50	CFAA	in-vitro
O=C(c1ccc2nccn2c1)N1CCC[C@H]1c1cccnc1	91973779	CZZPOLWLKVKJQH-HNNXBMFYSA-N	292.342	2.707	0	50	CFAA	
COC[C@H]1CCN1C(=O)c1nc2cc(Cl)ccc2s1	296670710	WCBQMAFXMWWAGF-SECBINFHSA-N	296.779	2.811	0	50	CFAA	
CN(CCc1cnn(C)c1)C[C@H]1CCOc2ccccc2C1	95499170	CNWUYJRDXZWHMT-HNNXBMFYSA-N	299.418	2.536	0	50	CFAA	
CC[C@H](NC(=O)Cc1ccc(C)c(C)c1)[C@H]1C[C@H](O)C1	244794689	QRNSKKZJIHUOEP-JYJNAYRXSA-N	275.392	2.512	0	50	CFAA	
COc1ccc(NC(=O)CCn2c(C)ccc2C)cn1	253410477	NKFQDNQFQCEGGB-UHFFFAOYSA-N	273.336	2.537	0	50	CFAA	
C[C@@]1(c2ccccc2)CCCN(C(=O)c2cnc[nH]2)C1	265082062	QNKPYVMTDOEUCD-MRXNPFEDSA-N	269.348	2.604	0	50	CFAA	
COCC1(CNc2nc(C)nc(O)c2Cl)CCCC1	534661847	OMPVZAYOVDDKJT-UHFFFAOYSA-N	285.775	2.763	0	50	CFAA	
Cc1ccc([C@H](O)C(=O)c2ccc(N(C)C)cc2)cc1	100735194	DPOIKMMAJRTGHX-INIZCTEOSA-N	269.344	2.977	0	50	CFAA	
NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1	299782233	USWIODFDKXELSG-KRWDZBQOSA-N	268.360	2.581	0	50	CFAA	
Cc1nc([C@@H]2CCCN2C[C@@H]2CCO[C@H](C)C2)[nH]c1C	952882976	LTDSWAYVELNFMF-DFBGVHRSSA-N	277.412	2.979	0	50	CFAA	
COc1ccc([C@@H]2CCCN2C/C=C/C(=O)O)cc1F	952849878	SKTZHBUAYGZSJR-LQPUYASZSA-N	279.311	2.612	0	50	CFAA	
CC(C)c1ccccc1CNC(=O)C1=C[S@](=O)CCC1	1875283395	QZILCXYZGVSTBJ-HXUWFJFHSA-N	291.416	2.853	0	50	CFAA	
CC[C@H]1C=CCN1C(=O)CSc1nc(C)cs1	952870090	UPWKHGQWDOSTTD-JTQLQIEISA-N	268.407	2.721	0	50	CFAA	
Cc1ccc(-c2noc(CC[C@H]3CCNC3)n2)cc1F	134611297	ZSPWASBCHHFCSE-NSHDSACASA-N	275.327	2.726	0	50	CFAA	
CSc1nsc(NC(=O)c2ccoc2C2CC2)n1	282043585	RCPHQVZBBLCNDQ-UHFFFAOYSA-N	281.362	2.983	0	50	CFAA	
COc1ccccc1[C@H]1CCN(Cc2ncccc2O)C1	585084346	GIPYSJNMKUZIKN-ZDUSSCGKSA-N	284.359	2.785	0	50	CFAA	
C[C@@H](CNC(=O)C1(C(F)F)CC1)Oc1cccc(F)c1	585089608	GKRVXROUUKNRKN-VIFPVBQESA-N	287.281	2.755	0	50	CFAA	
O=C1CCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C2(CCC2)C1	585127289	WKKSPEFMMHALRC-IHRRRGAJSA-N	275.392	2.927	0	50	CFAA	
FC(F)C(F)(F)COCCN1CCO[C@H]2CCCC[C@H]21	188781328	BHLDTCQWVUTMIX-MNOVXSKESA-N	299.308	2.547	0	50	CFAA	
CSCc1cccc(CNCc2cncnc2)c1	189476108	FEWLACOZSUBRNT-UHFFFAOYSA-N	259.378	2.629	0	50	CFAA	
C[C@H](Cc1cccc(F)c1)N(C)c1ncnc2n[nH]cc12	413442770	DPNWCLSMZBPPPG-SNVBAGLBSA-N	285.326	2.559	0	50	CFAA	
CC(C)(C)OC(=O)NC[C@@H](NCC1CC1)C(C)(C)C	225589425	IBFDBQKJDDGXML-GFCCVEGCSA-N	270.417	2.925	0	50	CFAA	
COc1ccc(Br)cc1/C=C/C(=O)O	39107	QABZTGNRWBRJBO-GORDUTHDSA-N	257.083	2.556	0	50	CFAA	biogenic,in-vitro
Cc1ncc(CN(CCO)Cc2cc(F)cc(Cl)c2)[nH]1	1704303665	ARIRDZTWQJMDMX-UHFFFAOYSA-N	297.761	2.505	0	50	CFAA	
CCN1CCC2(CC1)OCCc1cc(OC)c(OC)cc12	1704341668	YJKVKUBHAPICQV-UHFFFAOYSA-N	291.391	2.588	0	50	CFAA	
CN(C)c1ccc(NC(=O)[C@@]2(C)CCCCN2C)cc1	1857613280	ANDBEVMOXPBYFO-MRXNPFEDSA-N	275.396	2.566	0	50	CFAA	
COc1nc2ccc(Br)cc2cc1C=O	527417712	FTPCVGOKWCGORL-UHFFFAOYSA-N	266.094	2.818	0	50	CFAA	
CC1=C(C(=O)Nc2nnc(CC(C)C)s2)CCCO1	121875144	NDRPLKPINWSUNF-UHFFFAOYSA-N	281.381	2.760	0	50	CFAA	
O[C@](c1cccnc1)(c1cccs1)C(F)(F)F	146713692	SFZJTMRVZHGJLK-SNVBAGLBSA-N	259.252	2.941	0	50	CFAA	
COCc1nnc(N2C[C@]3(C)C[C@H]2CC(C)(C)C3)o1	1772712966	XBJSFVMKSDMGGP-QMTHXVAHSA-N	265.357	2.621	0	50	CFAA	
Oc1ccc(-c2ncccn2)cc1OC(F)(F)F	1772709925	SRAYZOFOYGBRME-UHFFFAOYSA-N	256.183	2.748	0	50	CFAA	
COc1ccccc1CCNCc1ccc(C(=O)O)cc1	13719401	YYHOUQRRKOCQPW-UHFFFAOYSA-N	285.343	2.726	0	50	CFAA	
CCN(CC)CCNC1C2CC3CC(C2)CC1C3	19636822	AUUIJEWURDSYLV-UHFFFAOYSA-N	250.430	2.743	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](C2CCCC2)C1	160764911	FKIFMTZBMBQIPB-STQMWFEESA-N	269.385	2.795	0	50	CFAA	
CC(C)[C@H]1CN2C[C@H](Nc3ccc(Cl)cn3)C[C@H]2CO1	1857694922	ZRKOXLSUZNMNPE-HZSPNIEDSA-N	295.814	2.645	0	50	CFAA	
Cc1cc(CO)oc1C(=O)N[C@@H](C)CCC(C)C	253405811	QVOYRGQWINFBKL-NSHDSACASA-N	253.342	2.635	0	50	CFAA	
O=C(O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12	185037	BLTSDESHYATZDS-AWEZNQCLSA-N	269.300	2.529	0	50	CFAA	
CC(C)c1nc(Cn2cc([C@H](O)c3ccccc3)cn2)no1	902852078	JWZKMQXXXWRFJU-OAHLLOKOSA-N	298.346	2.520	0	50	CFAA	
O=C(O)c1cccc(Cl)c1CN1CCCCC[C@@H]1CO	903935299	WMTTUQBEJCVYRL-LLVKDONJSA-N	297.782	2.775	0	50	CFAA	
c1cc(CN2CC[C@@H]3NCCC[C@@H]3C2)c2cc[nH]c2c1	1237384017	TYHVJFIWSLOSRH-ZBFHGGJFSA-N	269.392	2.742	0	50	CFAA	
Cn1cc(NCc2cc(O)ccc2Br)cn1	124686871	XRJGJIFPVOSTRZ-UHFFFAOYSA-N	282.141	2.500	0	50	CFAA	
CC(C)(C)CCC(=O)N1CC[C@@](C(=O)O)(C(F)(F)F)C1	261596889	UJMUMVQHXAWDRG-GFCCVEGCSA-N	295.301	2.678	0	50	CFAA	
CNC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1	8424171	HIHDORPSVBFFRG-UHFFFAOYSA-N	288.734	2.952	0	50	CFAA	
c1ccc2c(c1)cnn2[C@H]1CCN(c2nccs2)C1	2325755665	OMHKSBDUYGSCDE-LBPRGKRZSA-N	270.361	2.944	0	50	CFAA	
c1ccc([C@H]2CCCCN2c2ccnc3ncnn23)cc1	2325775431	HQKSQZIYTQFFFC-CQSZACIVSA-N	279.347	2.856	0	50	CFAA	
Oc1cnc(-c2ccc(Br)cc2)nc1	304573	AEBHYMIVEFXSKP-UHFFFAOYSA-N	251.083	2.612	0	50	CFAA	
COc1ccccc1CC(=O)Nc1ccc2c(c1)OCCO2	312311	LJQDKZWMCLWDGS-UHFFFAOYSA-N	299.326	2.648	0	50	CFAA	
COc1cccc(-c2nc(-c3ccccn3)no2)c1OC	496460	HJMPRAZONMDZOD-UHFFFAOYSA-N	283.287	2.816	0	50	CFAA	
CCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	1706280	KBIUTLQLPOHLGU-UHFFFAOYSA-N	290.388	2.924	0	50	CFAA	
CCC(=O)Nc1ccc2c(c1)nc1n2CCSC1	2343091	YKKYGHXXHPACNI-UHFFFAOYSA-N	261.350	2.632	0	50	CFAA	
CC(C)=CCN1CCc2nc(-c3ccccc3)nn2CC1	2356161179	JVFAOCSXHJGRIN-UHFFFAOYSA-N	282.391	2.769	0	50	CFAA	
CN1CCC(OC(=O)c2ccc(Br)cc2)CC1	2836790	ISMYNYDNYPBBDJ-UHFFFAOYSA-N	298.180	2.700	0	50	CFAA	
CCCCN1C(=O)c2ccc(Br)cc2C1=O	2968465	BVKTUQINLFZJEC-UHFFFAOYSA-N	282.137	2.845	0	50	CFAA	
COc1ccccc1-c1cc(C(=O)N2CCCCC2)no1	3908036	BXFYHKIKABSLND-UHFFFAOYSA-N	286.331	2.976	0	50	CFAA	
O=C(O)CCC(=O)Nc1ccc2[nH]c(=S)sc2c1	4641465	PDBXBXYZBSYPHI-UHFFFAOYSA-N	282.346	2.762	0	50	CFAA	
CCSc1nc2nccc(-c3ccccc3)n2n1	57530973	VNJKHOSMSFWIFZ-UHFFFAOYSA-N	256.334	2.903	0	50	CFAA	
C[C@]1(c2ccccc2)CCCN(C(=O)c2cn[nH]c2)C1	113215274	CGRJJWPMFVZNLB-INIZCTEOSA-N	269.348	2.604	0	50	CFAA	
O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCc1ccccc1	100779870	IQEVOBUBZVOUDA-KBPBESRZSA-N	289.762	2.747	0	50	CFAA	
CCOC(=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C	21982813	QATMVVBWPDEWBF-NSHDSACASA-N	271.357	2.729	0	50	CFAA	
Cc1cn(C(C)(C)C(=O)N(C)C)nc1-c1ccccc1F	60203484	JFVVBEOBYYIPTE-UHFFFAOYSA-N	289.354	2.821	0	50	CFAA	
CSCc1noc(CN[C@H](C)Cc2ccccc2F)n1	65424998	LXAGVTIQRIRIQV-SNVBAGLBSA-N	295.383	2.793	0	50	CFAA	
Cc1[nH]nc(C(=O)N[C@@H](c2ccccc2)[C@@H]2CCOC2)c1C	329171703	KSYOJCOZGLUOBK-ZBFHGGJFSA-N	299.374	2.534	0	50	CFAA	
CCOc1ccc([C@@H]2CCCN2c2nnc(C)n2C)cc1	349720062	IMFLPWGEODWLEF-HNNXBMFYSA-N	286.379	2.864	0	50	CFAA	
CC(C)c1nc(CN(C)[C@H](C)Cc2cnccn2)co1	214950350	AONWWMGZDRTPNY-GFCCVEGCSA-N	274.368	2.651	0	50	CFAA	
CCc1noc(C)c1-c1noc([C@@H]2CCCc3nccn32)n1	354170328	SQTLTTZEXXPZDL-NSHDSACASA-N	299.334	2.718	0	50	CFAA	
O[C@@H](C(c1ccccc1)c1ccccc1)[C@@H]1CCCN1	77028713	VSYNDOLFWJVQNK-FUHWJXTLSA-N	267.372	2.931	0	50	CFAA	
CCc1nc2cc(CC[C@H]3CCS(=O)(=O)C3)ccc2o1	77523986	KZDBISWNZJIIOV-LBPRGKRZSA-N	293.388	2.758	0	50	CFAA	
O=C(NCc1cccnc1)[C@H]1C[C@@]12CCc1ccccc12	174970170	GDUQZSSDAXZISQ-SJLPKXTDSA-N	278.355	2.602	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@H]1CCOC1	342277067	AATHPWDQPIVYCH-BMFZPTHFSA-N	273.376	2.818	0	50	CFAA	
O=C(O)c1cnc2ccccc2c1Br	85386624	UJNDEXPHHAEYAU-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	
COCC1(c2nc(-c3cn(C)nc3C(C)C)no2)CCC1	293155653	XNUJMFFNDOWYFX-UHFFFAOYSA-N	290.367	2.662	0	50	CFAA	
Cn1nc(-c2ccccc2)cc1-c1nc([C@@H]2CCOC2)no1	96148931	WCZIRYBTHSMXEE-GFCCVEGCSA-N	296.330	2.641	0	50	CFAA	
CSCCc1nc(C)n(-c2ccccc2F)n1	91434578	ZFUCGLYRLQRFDG-UHFFFAOYSA-N	251.330	2.620	0	50	CFAA	
Cc1nc2c(s1)CCC[C@@H]2NC(=O)Nc1cnns1	96165597	JLBSAWSEDTZKFE-ZETCQYMHSA-N	295.393	2.502	0	50	CFAA	
Cc1ccc([C@@H](C)NC(=O)CCCN2CCCCC2)cn1	95364039	JABMIFRLQFKSPF-OAHLLOKOSA-N	289.423	2.833	0	50	CFAA	
Cc1ncc(NC(=O)C2(Cc3ccccc3)CC2)cn1	267776180	HFDHHZRWRHRCMN-UHFFFAOYSA-N	267.332	2.746	0	50	CFAA	
C[C@H](Oc1ccc(CCCCCF)cc1)C(N)=O	91943736	LLCXSIILDRILKM-NSHDSACASA-N	253.317	2.622	0	50	CFAA	
Cc1nn(CC(=O)N2CC[C@H]2c2cccs2)c(C)c1C	97635097	VZWFLRLCQQBVCP-ZDUSSCGKSA-N	289.404	2.843	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H]1c1cccs1	97394515	MHUBHPLYXCUTHU-GFCCVEGCSA-N	275.377	2.604	0	50	CFAA	
COCC(C)(C)C(=O)N1CCC[C@@](CO)(CC=C(C)C)C1	91650299	KQDPFFSKHPFGEW-QGZVFWFLSA-N	297.439	2.616	0	50	CFAA	
CS[C@@H]1CCC[C@H]1NC(=O)N[C@H]1COc2ccccc21	245339312	RXOFANUOKGMTBE-MBNYWOFBSA-N	292.404	2.703	0	50	CFAA	
COc1ccc2c(c1)/C(=C\NCc1ccccc1)C(=O)N2	253457266	DGHGWTMJJBSAFB-RVDMUPIBSA-N	280.327	2.778	0	50	CFAA	
Cc1cc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)nc(C)n1	618046906	HXNPDZMDNBJZON-OAHLLOKOSA-N	285.322	2.820	0	50	CFAA	
Cc1nc([C@H]2CCOC(C)(C)C2)n(CC(F)(F)F)n1	825292152	SJGDVLILNSMBDK-VIFPVBQESA-N	277.290	2.821	0	50	CFAA	
C[C@H](Cc1ccccc1)NC(=O)c1nc2ccccc2[nH]1	669368793	JFRSHJQORSCROD-GFCCVEGCSA-N	279.343	2.924	0	50	CFAA	
COc1ccc2c(c1)C[C@H](NCc1cc(C3CC3)n[nH]1)CC2	584890445	ZQDKVSKMTQKTKO-OAHLLOKOSA-N	297.402	2.943	0	50	CFAA	
C[C@H]1CNc2c(Nc3ncnc4ccsc34)cnn2C1	585136502	IKPNMYPYDOMERY-QMMMGPOBSA-N	286.364	2.693	0	50	CFAA	
CCc1nccn1CCC(=O)NCc1cc2ccccc2o1	670468917	YGXKXGHBIGTTMB-UHFFFAOYSA-N	297.358	2.898	0	50	CFAA	
CNC(=O)[C@H]1CCN(C/C=C(\C)CCC=C(C)C)C1	670438916	YONMDWABNGJIMG-NHXNDTTKSA-N	264.413	2.747	0	50	CFAA	
C[C@@H](C[S@@](C)=O)N[C@H](C)CCc1cccc(F)c1	1875259511	XUCXMOVOVNIBJF-FTLABTOESA-N	271.401	2.503	0	50	CFAA	
CSC[C@H]1CCN([C@@H](C(=O)O)c2ccccc2F)C1	1875266852	IMKBFNCHAIMRDA-GXFFZTMASA-N	283.368	2.636	0	50	CFAA	
C=CC(=O)N(Cc1cc(C)ccc1OC)[C@H]1COC[C@@H]1C	1875388037	KNVJKPGJQRPDCE-ZFWWWQNUSA-N	289.375	2.553	0	50	CFAA	
C=CC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)c(F)c1	1875367371	SIDGPKXYPMTRGF-UHFFFAOYSA-N	294.326	2.975	0	50	CFAA	
Cc1nc(-c2ccc(OC[C@H]3C[N@@]3C3CCC3)cc2)no1	1875379050	MIFNQCORBBYRLZ-KUHUBIRLSA-N	285.347	2.661	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@H]3C[N@]3C3CCC3)c2)no1	1875379264	PBVGZOICKRJQPW-AUUYWEPGSA-N	285.347	2.661	0	50	CFAA	
CC1=NO[C@H](COC(=O)CCSc2ccccc2)C1	888099783	XIRYTCYITCHBKC-LBPRGKRZSA-N	279.361	2.877	0	50	CFAA	
O=C(O)C[C@H](O)CN1CCC[C@@H]1c1cccc2ccccc12	1775999435	TUPGQNCMJYSVCP-WMLDXEAASA-N	299.370	2.812	0	50	CFAA	
Cc1nc(Cc2nc(-c3nonc3C)cs2)cs1	408522890	DTJMNINEDWEKSY-UHFFFAOYSA-N	278.362	2.857	0	50	CFAA	
O=C(Nc1cccc(Cn2cccn2)c1)N1CCC[C@@H]2C[C@H]21	672628439	ZXNUQOFEAKRULM-GDBMZVCRSA-N	296.374	2.948	0	50	CFAA	
Cc1cc(C)c(CNc2nc(C3CC3)ns2)c(O)n1	674243840	XAEPGWJIYGVETM-UHFFFAOYSA-N	276.365	2.745	0	50	CFAA	
O=C(c1cccc(O)n1)N1CC[C@H](C2CCCCC2)C1	584895573	UGTXFBJCABXHPZ-ZDUSSCGKSA-N	274.364	2.830	0	50	CFAA	
CN(Cc1cscn1)Cc1ccsc1C(=O)O	110956469	YULBBYFCOJFLLV-UHFFFAOYSA-N	268.363	2.535	0	50	CFAA	
CC[C@H](C)n1[nH]c(=NC(=O)c2ccoc2C)cc1C	330677706	BOJAZWAJLNRRIK-VIFPVBQESA-N	261.325	2.738	0	50	CFAA	
COCC[C@H]1CCCCN(S(=O)(=O)CC(C)(C)C)C1	241447016	NQMOITQVLGMGHJ-CYBMUJFWSA-N	291.457	2.501	0	50	CFAA	
CCOC(=O)CC(=O)c1cc(Br)ccc1F	19045555	XODIHCQWLRSGQI-UHFFFAOYSA-N	289.100	2.724	0	50	CFAA	in-vitro
CC1(C)CCc2nnc(-c3ccc4c(c3)OCCO4)n2C1	1616039008	RHGAJMOJZPOBSF-UHFFFAOYSA-N	285.347	2.689	0	50	CFAA	
Cc1cscc1C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21	250897586	KUSOZLNNVBAUNT-RTXFEEFZSA-N	293.388	2.914	0	50	CFAA	
COCc1cc(CN2C[C@@H]3C[C@]3(C)C2)ccc1OC	1772811507	XVJVWZLKMDFHST-GOEBONIOSA-N	261.365	2.683	0	50	CFAA	
CCSC[C@H](C)N1CCC(c2ccn(C)c(=O)c2)CC1	1772804963	VQDZXMGFTJLDPY-ZDUSSCGKSA-N	294.464	2.706	0	50	CFAA	
O=C(CCc1ccc2c(c1)OCO2)NCCc1ccccc1	14701864	JFHUKVIMNAATEL-UHFFFAOYSA-N	297.354	2.707	0	50	CFAA	
CCN(CC)C(=O)c1coc(COc2cccc(F)c2)n1	15072246	YLNJOFFVXZNSNO-UHFFFAOYSA-N	292.310	2.875	0	50	CFAA	
Cc1cc2cc(C(=O)NCCCn3ccnc3)ccc2o1	19789143	ABQAAICTKZUJAJ-UHFFFAOYSA-N	283.331	2.758	0	50	CFAA	
COc1ccccc1NS(=O)(=O)c1cccc(F)c1	465428	XSCXIHZEPUMJLN-UHFFFAOYSA-N	281.308	2.635	0	50	CFAA	
CCCn1ncnc1CNc1cccc(-c2ccon2)c1	901484645	UEZQIFVGYYLGGL-UHFFFAOYSA-N	283.335	2.955	0	50	CFAA	
CC[C@H](C)Oc1cccc(NC(=O)c2ccnc(O)c2)n1	830644224	XBAOTNFKOIHSMY-JTQLQIEISA-N	287.319	2.612	0	50	CFAA	
C=CC(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1	1262555056	BCXXOHFKSGGFFN-ZDUSSCGKSA-N	296.773	2.918	0	50	CFAA	
C=CC(=O)N1CCc2ccccc2[C@@H]1C(=O)OC(C)(C)C	1120553651	HVURENUUGSALQL-OAHLLOKOSA-N	287.359	2.640	0	50	CFAA	
CCOC(=O)N1CCC(Nc2ccc(F)cc2)CC1	433401	HQURVXKKTZGGOO-UHFFFAOYSA-N	266.316	2.859	0	50	CFAA	
CCN(CC)C(=O)[C@@H](C)N1CC[C@@H](c2ccccc2)C1	229720093	BTRGSDZEZVINML-GDBMZVCRSA-N	274.408	2.733	0	50	CFAA	
Cc1ccc(C(=O)N[C@@H]2[C@@H](C)CCN[C@@H]2C)cc1Cl	261653686	YLLSXLFNVGTHQZ-MISXGVKJSA-N	280.799	2.765	0	50	CFAA	
COc1cccc(CNCc2c(C)noc2C)c1F	165875386	TVUZEABVAXTXCS-UHFFFAOYSA-N	264.300	2.729	0	50	CFAA	
CSCCCN1CCCN(c2ccccc2)CC1	173553779	UNDNLBGLDVBHEY-UHFFFAOYSA-N	264.438	2.952	0	50	CFAA	
c1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	685939710	JJNVLXZPWNNFPK-BYGOPZEFSA-N	272.396	2.527	0	50	CFAA	
CCCC(=O)c1cc2c(cc1NC(=O)CC)OCCO2	4723322	VNQJKJOLUYATBG-UHFFFAOYSA-N	277.320	2.789	0	50	CFAA	
C[C@H](NC(=O)Cc1cccs1)c1ccc2c(c1)OCO2	374856	JYQRAADUVCMQRQ-JTQLQIEISA-N	289.356	2.897	0	50	CFAA	
O=C(NC(=S)Nc1cccc(F)c1)c1ccccc1	440253	GUNHMPKARKINRJ-UHFFFAOYSA-N	274.320	2.953	0	50	CFAA	
Fc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1	2243379	BKCFCNMZVVAKBJ-UHFFFAOYSA-N	299.271	2.802	0	50	CFAA	
COC(=O)c1cc(Cl)ccc1I	2516935	LNCNRPALSKTJBG-UHFFFAOYSA-N	296.491	2.731	0	50	CFAA	in-vitro
COC(=O)c1ccc(OCCCN2CCC[C@H](C)C2)cc1	2823604	KESHTUNMCPTTJY-AWEZNQCLSA-N	291.391	2.974	0	50	CFAA	
O=S(=O)(NCCSc1ccccc1)c1ccccc1	2842178	WYALWHIJLAMLEG-UHFFFAOYSA-N	293.413	2.757	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1cccnc1	4749437	VVZBFKBWEHMQKZ-VIFPVBQESA-N	278.258	2.766	0	50	CFAA	
C[C@@H](O)c1cccc2cc([C@@H](O)CNC(C)(C)C)oc12	6037144	GTYMTYBCXVOBBB-MFKMUULPSA-N	277.364	2.908	0	50	CFAA	in-vitro
O=C1NN=C(c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]12	6332397	HWFUPBCYNWIKDD-VXGBXAGGSA-N	262.740	2.980	0	50	CFAA	
C[C@](O)(CN[C@@H]1CCCC[C@H]1CCCO)c1ccsc1	863984258	PMCMFKSPSZRXEJ-IMJJTQAJSA-N	297.464	2.877	0	50	CFAA	
CCCOc1ccc(/C=C(\S)C(=O)O)cc1OC	100285595	GVSKRFQWGOHMRC-WQLSENKSSA-N	268.334	2.839	0	50	CFAA	
Cc1[nH]ccc1C(=O)NCc1coc(-c2ccccc2)n1	177067814	AZNDKDDKDQYORL-UHFFFAOYSA-N	281.315	2.908	0	50	CFAA	
CCn1nncc1C(=O)N1C[C@@H](C(C)C)c2ccccc21	328973783	ATSBTFCSMGQCCW-ZDUSSCGKSA-N	284.363	2.698	0	50	CFAA	
CCN(C(=O)c1cc(C2CC2)n(C)n1)c1cccnc1C	331526468	OOIIOTVGMQRDKJ-UHFFFAOYSA-N	284.363	2.668	0	50	CFAA	
FC(F)c1ccc(Cn2nnnc2C2CCOCC2)cc1	331944620	OMBHOEJAIIVXQE-UHFFFAOYSA-N	294.305	2.553	0	50	CFAA	
Cc1nnc(N2CC[C@H](c3c(F)cccc3F)C2)o1	336594506	JSTMGSUBJPUPKQ-VIFPVBQESA-N	265.263	2.650	0	50	CFAA	
CC(C)(C)c1cc(CN2CC[C@@]3(O)CCCC[C@H]3C2)n[nH]1	67641417	RGQHJGUFPXSRRV-GUYCJALGSA-N	291.439	2.834	0	50	CFAA	
CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3	3960338	YLXDSYKOBKBWJQ-LBPRGKRZSA-N	259.349	2.568	0	50	CFAA	biogenic,fda
O=C1C[C@H](c2ccccc2)c2c(c3ccccc3[nH]c2=O)O1	4387069	BCUPTBUNMQJOQF-CYBMUJFWSA-N	291.306	2.969	0	50	CFAA	
CCc1oc2ccccc2c1/C=C/C(=O)N1CC[C@@H](N)C1	237080410	CIXNZFVTIDTMET-ABZNLYFFSA-N	284.359	2.568	0	50	CFAA	
Cc1[nH]c2c(C(=O)N(C)C[C@H](C)C(=O)O)cccc2c1C	237404956	ODXPWELGZGXCCZ-VIFPVBQESA-N	288.347	2.577	0	50	CFAA	
Cn1cncc1CN[C@H]1CCOc2c(Cl)cccc21	237944649	CBISSOBUJDUBMT-ZDUSSCGKSA-N	277.755	2.687	0	50	CFAA	
O=S1(=O)N=C(c2ccccc2)c2cc(Cl)ccc21	34275908	AYFAQDUNZJGSKM-UHFFFAOYSA-N	277.732	2.880	0	50	CFAA	
Cc1ccnc(N2CC(C)(C)[C@@H]2c2ccncc2)n1	253433310	VKXDBNLUAGZVCN-ZDUSSCGKSA-N	254.337	2.768	0	50	CFAA	
COc1cccc2ncn([C@H](C)Cc3ccccn3)c(=O)c12	32587123	KUDRBWVIFDWSKQ-GFCCVEGCSA-N	295.342	2.604	0	50	CFAA	
Fc1cccc(OC[C@H]2CCCN(c3cnccn3)C2)c1	77299270	KMYRATQHSVJXLL-ZDUSSCGKSA-N	287.338	2.911	0	50	CFAA	
CC(C)n1nccc1CN[C@H]1CCc2ccccc2OC1	367164280	HGKBDLSXTXUVAJ-HNNXBMFYSA-N	285.391	2.947	0	50	CFAA	
CSC1(CN2CCN(C)C[C@@H]2c2ccccc2)CC1	367382208	QWQLWVXEAULQDG-OAHLLOKOSA-N	276.449	2.871	0	50	CFAA	
Cc1ncccc1Oc1ncnc(N[C@@H]2CC[C@@H](N)C2)c1C	71777279	JTZZPOFZWNWTRH-CHWSQXEVSA-N	299.378	2.572	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)c2ccn(C)c2C)cc1F	194980620	PFZIXOTZFUFIRR-JTQLQIEISA-N	290.338	2.972	0	50	CFAA	
Cc1nc(C2CC(O)C2)cc(N(C)Cc2ccccc2)n1	223386478	DXPOCKGUWNXYRE-UHFFFAOYSA-N	283.375	2.660	0	50	CFAA	
CCCCOc1cc(F)ccc1-c1cnn(CCO)c1	426485670	IBVMRDAOOKXJBN-UHFFFAOYSA-N	278.327	2.860	0	50	CFAA	
CCCC[C@@H](NC(=O)CSC)c1cccnc1	220112209	WBWZFEAKLBTLEP-GFCCVEGCSA-N	252.383	2.792	0	50	CFAA	
Cn1cc(Br)cc(OCc2ccccc2)c1=O	144197139	ARIKPCZRYQDZJY-UHFFFAOYSA-N	294.148	2.727	0	50	CFAA	
Cc1ccc(F)cc1CN1CCC[C@H](n2cncn2)C1	180081693	QHPXORZWURKRJS-HNNXBMFYSA-N	274.343	2.563	0	50	CFAA	
CCOC(=O)C(C)(C)CNC(=O)OCc1ccccc1	91690672	SJDFJNDHYBYLJO-UHFFFAOYSA-N	279.336	2.502	0	50	CFAA	
C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)CC1CC1	267468193	SFXSRAWMIGGGMT-YOEHRIQHSA-N	286.419	2.813	0	50	CFAA	
Cc1cc(CO)oc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1	294419544	GDLVYMPNJPXKBZ-ZFWWWQNUSA-N	285.343	2.614	0	50	CFAA	
Cc1ccnc(N[C@@H](CCn2cncn2)c2ccccc2)n1	95366103	QEVVFLZKVDJWST-HNNXBMFYSA-N	294.362	2.620	0	50	CFAA	
CC[C@@H](C(=O)NCCc1ccccc1Cl)n1cccn1	91974115	HJQZHKQDRGGXAA-AWEZNQCLSA-N	291.782	2.847	0	50	CFAA	
c1cc(-c2nc([C@@H]3CCOC3)no2)ccc1CN1CCCC1	96150579	TVBXCYPIWGLYLX-OAHLLOKOSA-N	299.374	2.836	0	50	CFAA	
CC(C)c1ccnc(NC[C@H](C)Oc2cccnc2)n1	91690646	PPFBYPYBDLZKAI-LBPRGKRZSA-N	272.352	2.874	0	50	CFAA	
O=Cc1cc(C(F)(F)F)ncc1Br	91366363	XCBNWMWTBYJFKY-UHFFFAOYSA-N	254.005	2.675	0	50	CFAA	
Cc1[nH]nc(CN2CCC[C@](CO)(CC(C)C)C2)c1Cl	97660477	GKKWMIPCNBPFQQ-HNNXBMFYSA-N	299.846	2.992	0	50	CFAA	
O=C1[C@H]2CCCC[C@H]2C(=O)N1CCc1c[nH]c2ccccc12	96105742	AIOUTUWGMCKPBG-GASCZTMLSA-N	296.370	2.886	0	50	CFAA	
COC(=O)c1ccc(F)c(F)c1Br	97756763	VZZHRHDBHLFPBY-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	
OCc1ccc(C[C@@H]2CCN(c3ccncc3F)C2)cc1	91416531	QBXWLAVLLLERIZ-HNNXBMFYSA-N	286.350	2.782	0	50	CFAA	
CC[C@@H](c1ccccn1)N(C)C[C@H]1CC[C@@H](N)CC1	244831573	UGJSHBVSLXRHGJ-LZWOXQAQSA-N	261.413	2.982	0	50	CFAA	
CCc1ccc(CN(C)C[C@H]2CC[C@H](O)CC2)nc1	244691880	JKRXRFWFROZWBE-KOMQPUFPSA-N	262.397	2.627	0	50	CFAA	
CCCn1nc(C)c(NC(=O)Cc2csc(C)n2)c1C	606680004	ZRKYOQKEWKCZEM-UHFFFAOYSA-N	292.408	2.856	0	50	CFAA	
O=C(Nc1ccc2ccccc2c1)N1CC[C@H]2CNC[C@H]21	299789546	ZFRHICIWZZTEMA-GOEBONIOSA-N	281.359	2.665	0	50	CFAA	
OC1(c2ccccn2)CCN(CC2=CCCCC2)CC1	670445196	KVUBLSBVBAKDQQ-UHFFFAOYSA-N	272.392	2.865	0	50	CFAA	
C[C@H]1COC[C@@H](C)N1Cc1nc2ccc(O)cc2s1	1875264403	SLQNXDILCBXHGY-AOOOYVTPSA-N	278.377	2.611	0	50	CFAA	
CCn1nc(COc2cccc(Cl)c2)nc1[C@@H](C)N	952862183	NASRPKZQEYEMLO-SECBINFHSA-N	280.759	2.550	0	50	CFAA	
Cc1cnc(CN2CCC(c3cscn3)CC2)[nH]1	888100592	NYTVLSRWWSZGFZ-UHFFFAOYSA-N	262.382	2.554	0	50	CFAA	
C[C@@H]1NCCC[C@H]1C(=O)Nc1cc(Cl)cc2c1OCC2	888103002	ZDFLOZGZAAJDJZ-JOYOIKCWSA-N	294.782	2.602	0	50	CFAA	
Cc1cc(F)cc(-n2cc([C@H]3CCCCO3)nn2)c1	887415682	RSKITYRGIJBCFD-CQSZACIVSA-N	261.300	2.956	0	50	CFAA	
Fc1cnc(N2CCC(COc3ccccc3)CC2)nc1	269519684	VPOULBLXRHIGRU-UHFFFAOYSA-N	287.338	2.911	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)Nc1cc2c(Cl)n[nH]c2cc1F	1775991479	FFXODHPEOWAPRP-NTSWFWBYSA-N	267.691	2.950	0	50	CFAA	
CCCC[C@@H](C)C(=O)NCc1nc(O)c2ccccc2n1	408517238	CZWGZEFYLHVOCM-LLVKDONJSA-N	287.363	2.778	0	50	CFAA	
CC(C)c1cc(C(=O)Oc2cnn(C)c2)nn1C(C)(C)C	170591388	SWBGTJMUENJLKE-UHFFFAOYSA-N	290.367	2.714	0	50	CFAA	
O=C(NC1(C2CC2)CC1)c1cccc(Cn2ccnc2)c1	569960270	RFANAIHEGSKTCF-UHFFFAOYSA-N	281.359	2.604	0	50	CFAA	
CCCCCOCC(=O)N[C@H](C)c1cc2n(n1)CCCC2	585126935	LTHIGBSJDLURQA-CYBMUJFWSA-N	293.411	2.603	0	50	CFAA	
CC(=O)c1cnc(N[C@@H]2CCc3ccccc3C2)nc1C	1704307998	BPIXCWFLMCJFSC-OAHLLOKOSA-N	281.359	2.957	0	50	CFAA	
COc1nc2ccccc2cc1-c1cc(C)nnc1O	1875250766	FZQYUKUTFVXBOP-UHFFFAOYSA-N	267.288	2.714	0	50	CFAA	
Cc1cccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)n1	1704355006	OHPOKVKMLBLWPU-LVYXFOGZSA-N	287.451	2.941	0	50	CFAA	
O=C(O)c1ccc(Cl)cc1I	404231	LRRDANNSUCQNDU-UHFFFAOYSA-N	282.464	2.643	0	50	CFAA	in-vitro
C[C@@H](C(F)F)S(=O)(=O)N[C@@H]1CCCc2ccccc21	1615623242	JEGSAKXCAQWAEU-JOYOIKCWSA-N	289.347	2.637	0	50	CFAA	
CC(C)O[C@@H](C)c1nnc2n1-c1ccccc1CC2	1775980576	CZBGZZWAFMTAQO-NSHDSACASA-N	257.337	2.852	0	50	CFAA	
CCN(CC)CCNc1ncnc2oc(C)c(C)c12	5347028	RGCHUYSSOMFDJX-UHFFFAOYSA-N	262.357	2.593	0	50	CFAA	
CN(C)C(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	5549810	ATUBBDYVITUSLD-UHFFFAOYSA-N	286.306	2.780	0	50	CFAA	
CC(C)CNC(=O)C1CCN(Cc2ccccc2)CC1	12382271	AVCYMDGPLLBACX-UHFFFAOYSA-N	274.408	2.671	0	50	CFAA	
COc1ccccc1O[C@H](C)C(=O)Nc1ncc(C)s1	13330287	VVFSRXVHMAXPHL-SNVBAGLBSA-N	292.360	2.866	0	50	CFAA	
Cc1ccc2[nH]/c(=N/C(=O)c3ccco3)sc2c1	17015476	CFMFQLDZFQUFTR-UHFFFAOYSA-N	258.302	2.872	0	50	CFAA	
CCOC(=O)c1c(N)c2cc(-c3ccccc3)oc2[nH]c1=O	169681474	CMTABDRTZAQWRB-UHFFFAOYSA-N	298.298	2.547	0	50	CFAA	
Cc1cc(N2C[C@H]3C[C@@H](O)C[C@H]3C2)nc2ccc(F)cc12	1857692224	VCRYWKFRGCOTGU-DABQJJPHSA-N	286.350	2.889	0	50	CFAA	
Cc1cc(-c2nc(C3(c4ccncc4)CCC3)no2)n[nH]1	656032457	IHAWPERSMOZJCK-UHFFFAOYSA-N	281.319	2.633	0	50	CFAA	
O=C(c1ccc(Cl)nc1)N1CCc2ccccc21	14909335	NCJRCJVMUMSAQI-UHFFFAOYSA-N	258.708	2.938	0	50	CFAA	in-vitro
C[C@](CO)(CNC(=O)CC1CCCC1)Cc1ccccc1	252484375	FUYPPWDAUHSZJO-GOSISDBHSA-N	289.419	2.924	0	50	CFAA	
CCOc1ccc(/C=C/c2cn3c(n2)COCC3)cc1	906200228	PHRRGLIZAGZRRS-ZZXKWVIFSA-N	270.332	2.982	0	50	CFAA	
O=C(Nc1ccc2nsnc2c1)N1CCCCC1	312634	WWNHSUWRGQPVLB-UHFFFAOYSA-N	262.338	2.709	0	50	CFAA	
S=C(NC1CCCC1)N1CCc2ccccc2C1	468226	PFLSSCMYRQMAJB-UHFFFAOYSA-N	260.406	2.862	0	50	CFAA	
CC(C)c1nc(CN2C[C@H](C)OC[C@@H]2C)cs1	225175404	PNHZXMRDUMHLBH-QWRGUYRKSA-N	254.399	2.876	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN([C@H](C)C(=O)Nc2ccccc2)C1	229571414	ZTFTWPABVCSKJG-MGPQQGTHSA-N	260.381	2.992	0	50	CFAA	
CN(Cc1cccs1)c1nc(N)nc2c1CCCC2	91563032	RTEOEWXUURBFDI-UHFFFAOYSA-N	274.393	2.636	0	50	CFAA	
CC[C@H](CC(F)F)CN1CCC2(CC1)C[C@@H]2C(=O)O	659788082	FYVBXGRVKFGPKC-GHMZBOCLSA-N	275.339	2.855	0	50	CFAA	
Cc1cc(C)cc(C(=O)N(CCC(=O)O)CC2CC2)c1	675970222	LOBQNIZDRHRCEM-UHFFFAOYSA-N	275.348	2.630	0	50	CFAA	
C[C@@H](Cn1cnnc1)N[C@H](C)c1cccc2cccnc12	2325773905	VKXLSBFJKHVODP-QWHCGFSZSA-N	281.363	2.566	0	50	CFAA	
Cc1cccc(-c2nnc([C@@H](C)N3Cc4c[nH]nc4C3)o2)c1	2325803517	LTQVGLGYTGFETM-LLVKDONJSA-N	295.346	2.845	0	50	CFAA	
Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)c(C)c1	418354	KGTXKWPDXQZIPL-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
Cc1ccccc1C(=O)NC(=S)Nc1ccccc1O	455870	WMJGDGCSLKFKMV-UHFFFAOYSA-N	286.356	2.827	0	50	CFAA	
Cc1nc2ccc(C(=O)N3CCSCC3)cc2s1	479766	TZSMHMUFVDSYBR-UHFFFAOYSA-N	278.402	2.794	0	50	CFAA	aggregator
COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C	617131	BNRLEJDVPSLXNY-UHFFFAOYSA-N	295.335	2.944	0	50	CFAA	
COc1ccc(NC(=O)c2c(Cl)cnn2C)c(C)c1	999893	VQDQCSYZVXCRLP-UHFFFAOYSA-N	279.727	2.643	0	50	CFAA	
COc1ccccc1-c1noc(-c2ccncc2)n1	2242011	POMSYFVYQLTSBL-UHFFFAOYSA-N	253.261	2.807	0	50	CFAA	
CC(C)Oc1nccn2c(-c3cccc(N)c3)cnc12	2356143577	NRGPQUIUWIFKSF-UHFFFAOYSA-N	268.320	2.766	0	50	CFAA	
CCC(=O)NCc1ccccc1-c1ccc(CCN)cc1	2356151484	KMFBSVIBCPFURA-UHFFFAOYSA-N	282.387	2.881	0	50	CFAA	
O=C(CCCOc1ccccc1)Nc1ccccn1	2989550	TVMGGLRDZLKOAA-UHFFFAOYSA-N	256.305	2.879	0	50	CFAA	
CCOC(=O)c1ccc2c(c1)nnn2CCc1ccccc1	4343294	NDDFIJMZSWXDDD-UHFFFAOYSA-N	295.342	2.851	0	50	CFAA	
CC[C@@H](C)c1cc(S(=O)(=O)N2CCCC2)ccc1OC	4667046	VVJCETWUXDEZBW-GFCCVEGCSA-N	297.420	2.993	0	50	CFAA	
C[C@H](O)c1cccc2cc([C@@H](O)CNC(C)(C)C)oc12	6030372	GTYMTYBCXVOBBB-GWCFXTLKSA-N	277.364	2.908	0	50	CFAA	in-vitro
Cc1c(C)c(C)c(S(=O)(=O)NC(C)C)c(C)c1C	6698472	WMXWWWIBSBMFCP-UHFFFAOYSA-N	269.410	2.915	0	50	CFAA	
CC(C)c1ccccc1OCC(=O)N[C@@H](C)[C@@H]1CCCO1	6731399	RTXGCXKAUPNIFE-ZFWWWQNUSA-N	291.391	2.873	0	50	CFAA	
CC[C@H](C)NCCOCCOc1ccc(F)cc1	2822115	LGBCNCYVGZSQSZ-LBPRGKRZSA-N	255.333	2.609	0	50	CFAA	
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1cc(F)ccc1F	100620968	NBBSMNFWTJSSCN-XMUKKISLSA-N	295.285	2.650	0	50	CFAA	
CC(C)Cc1n[nH]c([C@H](C)n2cnc3ccccc32)n1	65370509	TUQYEWLZCLKEAG-NSHDSACASA-N	269.352	2.962	0	50	CFAA	
CC[C@]1(C)Oc2ccc(NC(=O)c3cn[nH]c3)cc2O1	135262387	AFDSHLAULPRRHS-CQSZACIVSA-N	273.292	2.559	0	50	CFAA	
NC(=O)c1cc2c(nc1-c1cccc3[nH]ccc13)CCC2	67868397	KEVUHFYEZABTSO-UHFFFAOYSA-N	277.327	2.818	0	50	CFAA	
O=C(Nc1cnccn1)c1ccc(F)c(Br)c1	125581456	GLKWHMTYLNLWEI-UHFFFAOYSA-N	296.099	2.631	0	50	CFAA	
CC(C)C[C@@H]1C[C@H](N[C@@H]2CCn3ccnc32)CCO1	453183121	NLBDXCCTTPTULX-MGPQQGTHSA-N	263.385	2.511	0	50	CFAA	
CCc1ccc(CN(C)c2cc(C)nc(CC)n2)nc1	65371007	UPIVDZPOONLKKJ-UHFFFAOYSA-N	270.380	2.941	0	50	CFAA	
CC1(C)C[C@@H](CN2CC[C@](O)(c3ccccc3)C2)CCO1	39490373	YXUVAYFFOOZIPC-MAUKXSAKSA-N	289.419	2.785	0	50	CFAA	
COc1ccccc1N1CCN(c2ccncc2)[C@H](C)C1	77353757	CNLLBCRPGKMKIH-CQSZACIVSA-N	283.375	2.805	0	50	CFAA	
CC(=O)OC[C@@]12CO[C@H](C)[C@@H](C(C)=C[C@@H]1C)[C@@H]2C	4012329	WECLYRGZNUYEJJ-QIRZIZBZSA-N	252.354	2.803	0	50	CFAA	biogenic
Cc1ccc(-c2cc(C(=O)N3CC4(CC4)C3)n[nH]2)cc1C	334532559	WTDKLUKMIKUBRU-UHFFFAOYSA-N	281.359	2.930	0	50	CFAA	
CSCc1cccnc1C(=O)NC[C@@H]1C[C@H]1C1CC1	456873186	WXHCXUZOMULRME-STQMWFEESA-N	276.405	2.721	0	50	CFAA	
CC(=O)NCCn1ccnc1-c1cc2ccccc2s1	71419396	PFXUFKFXFZNHOB-UHFFFAOYSA-N	285.372	2.901	0	50	CFAA	
c1ccc(-c2noc(CCc3ccncc3)n2)cc1	32547746	SXBIBIXIHOIJMK-UHFFFAOYSA-N	251.289	2.917	0	50	CFAA	
CS[C@@H](C)CCN1CCN(Cc2csc(C)n2)CC1	216110837	TWKNAEDZZKZSHV-LBPRGKRZSA-N	299.509	2.711	0	50	CFAA	
c1ccc(COC2CCN(c3cnccn3)CC2)cc1	72368871	SESYVNSRGGELSD-UHFFFAOYSA-N	269.348	2.662	0	50	CFAA	
CN(CCCn1ccnc1[C@@H]1CCOC1)c1ccccc1	72423503	KTCFOBZDKZWFNA-OAHLLOKOSA-N	285.391	2.914	0	50	CFAA	
CCCC[C@H](NC(=O)C(=O)c1cccnc1)c1cccnc1	220036282	COUHQBSCUOOADQ-HNNXBMFYSA-N	297.358	2.707	0	50	CFAA	
Cc1cccc(SC2CCN(c3ncncn3)CC2)c1	222234271	HHWOWUXACZUUJA-UHFFFAOYSA-N	286.404	2.941	0	50	CFAA	
O=C(c1ccc[nH]1)N1CCC[C@@H](c2nccn2CC2CC2)C1	82155780	NOTBTBFPXBEAGA-CQSZACIVSA-N	298.390	2.641	0	50	CFAA	
COCCN1C[C@H](Cc2ccc3nc(C)ccc3c2)CC1=O	222317778	RMLYTSMNCNBOLJ-OAHLLOKOSA-N	298.386	2.581	0	50	CFAA	
Fc1ccc(I)nc1C(F)(F)F	238643237	CQYZJJAWTKXTHE-UHFFFAOYSA-N	290.985	2.844	0	50	CFAA	
CCc1ncc(C(=O)N2CC[C@H]2c2cccc(OC)c2)cn1	95354379	XTAWQLROEKRRJE-HNNXBMFYSA-N	297.358	2.635	0	50	CFAA	
Cc1ccc(-c2cc(N3CCC(CN)CC3)[nH]n2)cc1	232319286	USELQTMHUANZDA-UHFFFAOYSA-N	270.380	2.560	0	50	CFAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CCC[C@H](N)C1	269222055	BNDCUQWPAQAODP-MXASKKJJSA-N	286.419	2.909	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2ccn[nH]2)C1	245386021	JIQSYIOARSPXKM-ZQDZILKHSA-N	287.407	2.942	0	50	CFAA	
CCCCc1nc(CN2CCC[C@H](c3ccncn3)C2)c[nH]1	257284139	PBJDOOSYFVIZIG-AWEZNQCLSA-N	299.422	2.922	0	50	CFAA	
Cc1ccc2c(NC(=O)NC[C@H]3CCOC3)cccc2n1	299801339	VTGYEEPCOMBPEF-GFCCVEGCSA-N	285.347	2.701	0	50	CFAA	
CN(C)[C@@H]1CCC[C@H]1NC(=O)C1CCCCCC1	670456998	JWWWZHDWJGBHKH-ZIAGYGMSSA-N	252.402	2.556	0	50	CFAA	
c1ccc2c(-c3noc(C45CCN(CC4)C5)n3)nccc2c1	952883127	QZUIUCZZGCVORC-UHFFFAOYSA-N	292.342	2.632	0	50	CFAA	
C[C@H](NCC(C)(C)N1CCOCC1)C1=CCCCC1	952980362	KCELYJZAYXDQLX-AWEZNQCLSA-N	266.429	2.576	0	50	CFAA	
c1cn(CCCN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)cn1	275903967	IQUQDWIBGKQGGX-MRXNPFEDSA-N	299.422	2.712	0	50	CFAA	
C[C@H](NCCC1=CCCCC1)C(=O)NC1CCCC1	55422002	QOVAGYXJOGIKPL-ZDUSSCGKSA-N	264.413	2.914	0	50	CFAA	
COCCC1(C(=O)Nc2cc(C(F)(F)F)ccn2)CC1	170593478	BRZKCPYKBJEIBF-UHFFFAOYSA-N	288.269	2.856	0	50	CFAA	
O=C(N[C@@H]1CC[C@H](c2cccc(F)c2)C1)c1cn[nH]c1	279900849	FOIBWQDWXBMTDM-SMDDNHRTSA-N	273.311	2.615	0	50	CFAA	
Cn1ncc(Cl)c1CN1CCO[C@@H](c2ccsc2)C1	187396777	KKPZIBMNXBYZJH-CYBMUJFWSA-N	297.811	2.709	0	50	CFAA	
CC[C@@H]1CCC[C@H]1C(=O)NS(=O)(=O)c1cccc(C)c1	408485373	OXNOUVSARSUHFN-TZMCWYRMSA-N	295.404	2.626	0	50	CFAA	
Fc1ccc(Cl)c(CN2CCO[C@H]([C@@H]3CCCO3)C2)c1	189106272	ZYYRNWLDZGRIMC-GJZGRUSLSA-N	299.773	2.859	0	50	CFAA	
O=C(NCc1ccc(C(F)F)cc1)NC[C@@H]1CC[C@H](O)C1	191450040	BNZSYCTTYXMIJJ-YPMHNXCESA-N	298.333	2.584	0	50	CFAA	
Cc1noc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)n1	195440376	JYEQUUCCSCCFBH-SNVBAGLBSA-N	297.314	2.937	0	50	CFAA	
COc1ccc(-c2[nH]nc3ncccc23)cc1OC	1506412274	WEKOULKDCRCEOM-UHFFFAOYSA-N	255.277	2.642	0	50	CFAA	
Cc1csc2nc(C=Cc3cnn(C)c3)nc(O)c12	1857526973	GFXKIXAXIWVBBV-UHFFFAOYSA-N	272.333	2.609	0	50	CFAA	
COCCOc1cccc(C=Cc2ccncn2)c1	1857533200	MQZFDRSILFFXEL-UHFFFAOYSA-N	256.305	2.672	0	50	CFAA	
COc1cc(F)ccc1OC[C@@H]1CC2CCN1CC2	1857691170	YCGXTKUPZLOMLY-ZDUSSCGKSA-N	265.328	2.697	0	50	CFAA	
Cc1cc(C(=O)N2CCO[C@H](c3ccccc3)CC2)on1	1614703516	FHMRSTICSNFJHT-AWEZNQCLSA-N	286.331	2.587	0	50	CFAA	
CC(C)C(NS(=O)(=O)Cc1ccc(F)cc1)C(C)C	12382024	XDGIFSVETSFVBJ-UHFFFAOYSA-N	287.400	2.926	0	50	CFAA	
C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1F	13153727	GHDKJMSIYVPAKH-TXEJJXNPSA-N	265.328	2.994	0	50	CFAA	
CCc1nc(O)ccc1C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857667252	AMXRCUMPCFASKL-XQQFMLRXSA-N	288.391	2.906	0	50	CFAA	
N=c1[nH]nc(N2CCC[C@H](c3ccccc3)CC2)s1	1857677457	CLOKXIQZTDGCOS-LBPRGKRZSA-N	274.393	2.725	0	50	CFAA	
Cc1nc(C)c(C(=O)NCc2ccnc3ccccc23)o1	748734893	QAKSMPOAIFGDAD-UHFFFAOYSA-N	281.315	2.770	0	50	CFAA	
C[C@@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21	88585	GIZCEJUGNDJXMH-LBPRGKRZSA-N	297.354	2.906	0	50	CFAA	in-vitro
CCCCCNC(=O)Cc1cc2ccccc2c(O)n1	408519331	IQQVWMXEACMUNC-UHFFFAOYSA-N	272.348	2.789	0	50	CFAA	
Cc1ncccc1C(=O)Nc1ncnc2oc(C)c(C)c12	225398704	IBDGGJHDKOBOJN-UHFFFAOYSA-N	282.303	2.795	0	50	CFAA	
O=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]2CC[C@@H]1O2	333773749	SJBSLFWRBHDKEK-KFWWJZLASA-N	268.316	2.741	0	50	CFAA	
O=C(O)[C@@H]1CCN(C[C@H]2CCCc3ccccc32)C1	238853300	IYOGECZTZBEDHE-ZIAGYGMSSA-N	259.349	2.513	0	50	CFAA	in-vitro
C[C@@H](C(=O)O)N(C(=O)c1cc2cccc(F)c2o1)C1CC1	675982502	MFDHJTUZDGQFQM-QMMMGPOBSA-N	291.278	2.650	0	50	CFAA	
Cc1nn(C)c(C)c1CNc1ccc2oc(CO)cc2c1	585117178	SZQWHIIFCKMJNE-UHFFFAOYSA-N	285.347	2.888	0	50	CFAA	
c1cc(C2CC2)ccc1CN1CCO[C@]2(CCOC2)C1	334559058	ONJPMPHUWJCBOL-QGZVFWFLSA-N	273.376	2.555	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1cccs1	47228	BNVBXWZBRZWPGL-UHFFFAOYSA-N	261.302	2.787	0	50	CFAA	
COc1cccc([C@@H](O)c2nc3ccccc3n2C)c1	233904	USSBHVBSYDIDMY-OAHLLOKOSA-N	268.316	2.664	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CCC	261827	NPDGMVGDYZBKTG-UHFFFAOYSA-N	292.335	2.862	0	50	CFAA	
COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1	299027	HHVSOSFUQWVKCH-UHFFFAOYSA-N	256.305	2.580	0	50	CFAA	
Cc1ccc(NC(=S)NC[C@@H]2CCCO2)c(C)c1	307220	GEEGLENKYRHTES-LBPRGKRZSA-N	264.394	2.769	0	50	CFAA	
Cc1cc(C)n(C(=O)CNc2ccc(C)c(C)c2)n1	364076	MSCOQUBCKMDACL-UHFFFAOYSA-N	257.337	2.869	0	50	CFAA	
Cc1cc(O)c(-c2ccn(-c3ccccc3)n2)c(=O)o1	2519710	DCFMKIWJEBFPOM-UHFFFAOYSA-N	268.272	2.507	0	50	CFAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)C(F)(F)F	4020237	BUKDWQICSAAFJH-YPMHNXCESA-N	298.308	2.692	0	50	CFAA	biogenic
CCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1	4084033	CAVRIGOBIAWFJB-CQSZACIVSA-N	288.347	2.658	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C	4824834	WDGOQMYGRVCEDO-QWHCGFSZSA-N	273.332	2.909	0	50	CFAA	
CCC[C@H](C)NS(=O)(=O)c1ccc(C)cc1C	6727022	MGZRBVVVYJYRQL-LBPRGKRZSA-N	255.383	2.770	0	50	CFAA	
N=c1n(CCCc2ccccc2)nnn1C1CCCCC1	25725940	YEVLOHCFZIXJDT-UHFFFAOYSA-N	285.395	2.697	0	50	CFAA	
CC(C)CCN(Cc1cccnc1)C[C@H]1CCNC1	328605796	PEKFECUAQKDAKC-INIZCTEOSA-N	261.413	2.539	0	50	CFAA	
CC[C@@H](Cn1cncn1)Nc1cnn(C2CCCC2)c1C	328885546	NMUMJZGVZYSAGL-ZDUSSCGKSA-N	288.399	2.789	0	50	CFAA	
Cn1nc(C2CCCC2)cc1NC(=O)c1cccc(CO)c1	329279736	MNGFRXZRASPRJV-UHFFFAOYSA-N	299.374	2.822	0	50	CFAA	
O=[S@@](CCSC(=S)N1CCCC1)c1ccccc1	128170584	LTCFTTOWCLQOIV-GOSISDBHSA-N	299.486	2.908	0	50	CFAA	
CC(C)n1[nH]c(=O)c2c1N=C(O)C[C@@H]2c1ccccc1	71279848	LQFQOZCXPUJZBU-LLVKDONJSA-N	271.320	2.881	0	50	CFAA	
CCOC(=O)C(C)(C)CC(=O)N[C@H]1CC12CCCCC2	242304965	YTQZFEKCUBIYJJ-LBPRGKRZSA-N	281.396	2.805	0	50	CFAA	
CC[C@@](NC(=O)[C@H]1CC1(C)C)(C(=O)O)c1ccccc1	263093876	IENKRXZJSTZFLJ-WBMJQRKESA-N	275.348	2.539	0	50	CFAA	
COC[C@@H]1CCN(Cc2cnc(C3CCCCC3)nc2)C1	215101060	DAWIFVYPMCZAIC-CQSZACIVSA-N	289.423	2.993	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)c2cccc3cn[nH]c23)s1	177881524	CTTXXXJNGNGOOV-VIFPVBQESA-N	286.360	2.819	0	50	CFAA	
CN(CCC[C@H]1CCCO1)C(=O)c1cc(Cl)c[nH]1	426530768	HSABJHZCWSJDCC-NSHDSACASA-N	270.760	2.699	0	50	CFAA	
Cc1nc(C(=O)N2C[C@H](C)Oc3ccccc32)c(C)o1	293875136	VCHFDOZGSOTROF-VIFPVBQESA-N	272.304	2.719	0	50	CFAA	
C/C(=C\C(=O)N1CCC(C(=O)O)CC1)c1ccc(F)cc1	268941012	LCXIWJLSKSBHGN-ZHACJKMWSA-N	291.322	2.552	0	50	CFAA	
c1cc(-c2nc([C@H]3CCOC3)no2)c2ccncc2c1	96139308	NPTYRHNKTQJRDQ-NSHDSACASA-N	267.288	2.789	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C)c1	239025305	BJPNWFMYSRHCNM-DDHJSBNISA-N	285.343	2.765	0	50	CFAA	
O=C1CCN(Cc2ccc(Br)c(F)c2)CC1	230553880	UKNMKPGVYOFTAI-UHFFFAOYSA-N	286.144	2.753	0	50	CFAA	
CN(C)C(=O)Cc1ccc(-c2cccc3ccnn23)cc1	534639316	LAXCRFIUZRPOEO-UHFFFAOYSA-N	279.343	2.632	0	50	CFAA	
Cc1n[nH]cc1CN(C)C[C@@H]1CCC2(CCCC2)O1	585136317	AMLROMZZIHFOQF-AWEZNQCLSA-N	263.385	2.642	0	50	CFAA	
COc1ccc(C(=O)N[C@@H](C)C2=CCCCC2)cn1	670461404	VJXWIOYZKQHZKB-NSHDSACASA-N	260.337	2.709	0	50	CFAA	
O=C(O)c1cccc2cc(Br)cnc12	68575991	XJAKYYQAYNQGRG-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
COC1(COC(=O)[C@H]2C[C@H]3C=CC[C@H](C3)C2)CC1	1875333118	BNHJONMIBHZVOD-XQQFMLRXSA-N	250.338	2.701	0	50	CFAA	
CN(c1cc(C(=O)N2CC[C@H]3C[C@@H]32)ccn1)C1CCCC1	1875313402	MUAUKWOYLNCOEL-WFASDCNBSA-N	285.391	2.695	0	50	CFAA	
Cc1ccc2nc(CN(C)Cc3nc(C)c(C)n3C)[nH]c2c1	952970161	OELBEGOCJNOWHA-UHFFFAOYSA-N	297.406	2.854	0	50	CFAA	
CN(Cc1cnc2ccccc2c1)C[C@@H]1CCCN1C	243893458	ARLXGUGZQDZAMI-INIZCTEOSA-N	269.392	2.761	0	50	CFAA	
Cc1noc([C@H]2CN(CC3=CCCCC3)C[C@@H](C)O2)n1	886097124	WEAQUNUQTZTHBD-BXUZGUMPSA-N	277.368	2.640	0	50	CFAA	
CCOc1cc(C(=O)N[C@H]2C[C@@H]2CC)ccc1OC	170627015	ZFMFODQLVNRQQV-JQWIXIFHSA-N	263.337	2.622	0	50	CFAA	
Cc1ccc(C)c([C@H]2CN(C(=O)c3cn[nH]c3)[C@@H](C)CO2)c1	172728702	QMTXSSNERUOBIF-XJKSGUPXSA-N	299.374	2.629	0	50	CFAA	
Cc1cccn(Cc2cc(-c3ccccc3)on2)c1=O	225540501	DBMZOIJNISPDNC-UHFFFAOYSA-N	266.300	2.860	0	50	CFAA	
Cc1nsc(NCc2nccn2-c2ccccc2)n1	191514244	WVRNDCICWDBDOE-UHFFFAOYSA-N	271.349	2.644	0	50	CFAA	
CCC(CC)[C@@H]1CCN(C(=O)CC2(N)CCC2)C1	195543573	XJDVQBRBIKZJLV-CYBMUJFWSA-N	252.402	2.543	0	50	CFAA	
CCc1noc(NC(=O)CCc2c(C)noc2C)c1C	1506419977	OXTIWVLDASIKJK-UHFFFAOYSA-N	277.324	2.722	0	50	CFAA	
COc1ccc(-c2nc(C(F)(F)F)nn2C)cc1	1506399022	WKLSXHBVOOYAAJ-UHFFFAOYSA-N	257.215	2.510	0	50	CFAA	
Fc1c[nH]ccc1=N[C@H]1CCCN(Cc2cccs2)C1	1529190658	LALRUUULNRVVLF-LBPRGKRZSA-N	291.395	2.781	0	50	CFAA	
O=C(Nc1cc(C(F)(F)F)no1)[C@H]1C[C@@H]2CC[C@H](C1)O2	1875310702	ZEYXMVOJUZADHZ-WHUPJOBBSA-N	290.241	2.590	0	50	CFAA	
Cc1ccc2sc(N[C@H](C)Cn3cncn3)nc2c1	1639379085	LGGQISOIPZZKEB-SNVBAGLBSA-N	273.365	2.697	0	50	CFAA	
CCSc1nnc(NC(=O)c2c(CC)noc2C)s1	12683312	MAAXOAPLGXCYJI-UHFFFAOYSA-N	298.393	2.761	0	50	CFAA	
CCOC(=O)CSc1nc2ccc(C)cc2[nH]1	13111053	VPZMCPGOZOYGHR-UHFFFAOYSA-N	250.323	2.527	0	50	CFAA	
c1nc(CN2CCO[C@H](CC3CCCCC3)C2)c[nH]1	19792395	BLLCMMGSAIUQJW-OAHLLOKOSA-N	263.385	2.581	0	50	CFAA	
Cc1cc(N2C[C@H]3C[C@@H](O)C[C@H]3C2)c2cc(F)ccc2n1	1857702987	LDZXLHALMIFXMH-DABQJJPHSA-N	286.350	2.889	0	50	CFAA	
C[C@H]1CN(C(=O)c2ccc3occc3c2)C[C@]1(O)C1CC1	216626130	GPDNMXMFYGRYRQ-APPDUMDISA-N	285.343	2.666	0	50	CFAA	
Cn1cc(CNC(=O)N2CCCC3(CCCCC3)C2)cn1	111838218	DHTWFWIDCYMBKB-UHFFFAOYSA-N	290.411	2.676	0	50	CFAA	
CCOc1cc(N2CCC(c3ccc(C)nc3)CC2)ncn1	681238061	QDHDXQKENWRASJ-UHFFFAOYSA-N	298.390	2.963	0	50	CFAA	
CCc1cnc(CNC(=O)[C@@H]2C[C@@H]2C2CCCCC2)[nH]1	1775984939	YCCCFPPCKGJYJL-ZIAGYGMSSA-N	275.396	2.805	0	50	CFAA	
CCc1nn(C)cc1N[C@H](C)c1csnc1OC	1776007140	RCBGKVIUFKWQFJ-MRVPVSSYSA-N	266.370	2.621	0	50	CFAA	
c1ccc2c(c1)OC[C@@H]2NCc1cnc(C2CC2)o1	834905073	SJUXFQZYRWSCAU-ZDUSSCGKSA-N	256.305	2.775	0	50	CFAA	
Cc1nc(NC(=O)c2cnc(C(C)C)nc2)nc(C)c1C	2100480944	WNBKPUPOMGZCEX-UHFFFAOYSA-N	285.351	2.568	0	50	CFAA	
Cc1ccc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)c(=O)[nH]1	114438666	XOQDTGFIBMPYCD-KRWDZBQOSA-N	286.375	2.646	0	50	CFAA	
O=C(C(c1ccccc1)c1ccccc1)N1CCOCC1	60292	KFZINGYUDPKBKR-UHFFFAOYSA-N	281.355	2.677	0	50	CFAA	
COc1ccc(CNCc2ccc3c(c2)OCO3)cc1	275598	GUZQXEQOOYBPGT-UHFFFAOYSA-N	271.316	2.714	0	50	CFAA	biogenic
Cc1cccc(C)c1NC(=O)c1ccc(-n2cnnn2)cc1	421263	PYLIVBQVYMXJFJ-UHFFFAOYSA-N	293.330	2.531	0	50	CFAA	
Cc1c(Cl)cccc1NC(=S)N1CCC[C@H](O)C1	612923	RYTKBIOPGYYBGT-JTQLQIEISA-N	284.812	2.802	0	50	CFAA	
CCN(CC)c1ccc2c(COC(C)=O)cc(=O)oc2c1	2472509	YZOASCBRXDDFFK-UHFFFAOYSA-N	289.331	2.702	0	50	CFAA	biogenic
CCc1ccc(OCC(=O)n2nc(C)cc2C)cc1	2821485	NRXIBTJREQLBRM-UHFFFAOYSA-N	258.321	2.782	0	50	CFAA	
Cc1cccc(OCCn2cnc3ccccc3c2=O)c1	6841962	JZSSQLYSMMJAPI-UHFFFAOYSA-N	280.327	2.784	0	50	CFAA	
CCCN(Cc1ccccc1OC)C(=O)[C@H](CC)OC	55369164	ZNJISNDVFJSYPR-AWEZNQCLSA-N	279.380	2.859	0	50	CFAA	
COc1cccc(-n2c(C)c(C)c3c2ncn2ncnc32)c1	9422736	RTMIWPWIGGCUGI-UHFFFAOYSA-N	293.330	2.694	0	50	CFAA	
CC1=C(C(=O)OC(C)C)C(C)C(C(=O)OC(C)C)=C(C)N1	100497537	OZOXFBZWHTUOQZ-UHFFFAOYSA-N	295.379	2.677	0	50	CFAA	
CC[C@H]1CCCN(C(=O)c2cnc3n[nH]c(C)c3c2)CC1	117264362	FILYXWRZHGRHQF-LBPRGKRZSA-N	286.379	2.919	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)[C@H](C)c2ccnn2C)C1	421463913	WUOGVXHIPXIKII-OLZOCXBDSA-N	295.452	2.658	0	50	CFAA	
CC(C)(C)c1cc(Cl)ccc1OCCN1CCNCC1	20272822	DKPQMZWNBUQTON-UHFFFAOYSA-N	296.842	2.922	0	50	CFAA	
Cc1ccc(C)c(CN2CCN3CCC[C@@H]3[C@H]2C)c1	23471804	YGQZJYWNJRYUID-NVXWUHKLSA-N	258.409	2.972	0	50	CFAA	
Cc1ccccc1NCc1nc(Cc2cccnc2)no1	20614124	IBCLMPDRMMXMCJ-UHFFFAOYSA-N	280.331	2.976	0	50	CFAA	
CC1=C(C(=O)Nc2cccc([C@@H]3CNC(=O)C3)c2)CCC1	333083538	QZXXRGMPEYRIFK-ZDUSSCGKSA-N	284.359	2.729	0	50	CFAA	
O=C1CCC(=O)N1C(c1ccccc1)c1ccccc1	312929	GBUYEZMIGRHDSE-UHFFFAOYSA-N	265.312	2.925	0	50	CFAA	
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccn2)c1	1403953	QCDQJWIHENBIBW-UHFFFAOYSA-N	299.374	2.959	0	50	CFAA	
CN(C(=O)Nc1ccnnc1)C1CCC(F)(F)CC1	333806297	FLWYYQSUZVSCSG-UHFFFAOYSA-N	270.283	2.518	0	50	CFAA	
COCc1nc(C)cc(N2CC[C@@H](c3cc(C)ccn3)C2)n1	606444548	FQYPHTJMOUNOHM-CQSZACIVSA-N	298.390	2.629	0	50	CFAA	
N=C(O)[C@@H]1CCC[C@H](C(=O)N2C[C@H](C3CC3)[C@H]2C2CC2)C1	334068498	FJSWGESZXNXBEA-LXTVHRRPSA-N	290.407	2.975	0	50	CFAA	
CN(Cc1cccnc1Cl)Cc1cnn(C)c1C1CC1	71752262	YZDCKDLIEQDOPQ-UHFFFAOYSA-N	290.798	2.978	0	50	CFAA	
CCOc1cccc([C@H](C)NC(=O)c2ccc(N)cn2)c1	449107231	LVLRFVLEDIXSJC-NSHDSACASA-N	285.347	2.554	0	50	CFAA	
Cc1cn2c(n1)[C@@H](CNC(=O)c1ccsc1C)CCC2	334642869	BHICQKZWYGOBKQ-GFCCVEGCSA-N	289.404	2.869	0	50	CFAA	
O=C(Cn1ccccc1=O)c1ccc2ccccc2c1	71778364	MQDULRVHYKFWKF-UHFFFAOYSA-N	263.296	2.884	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)/C=C/c1ccccc1	216608656	FPWLRXSTNSAXQT-OCARLFBBSA-N	299.370	2.944	0	50	CFAA	
Cc1ncccc1CN[C@]1(CO)CCCc2ccccc21	366920456	HATFWOHVBFZPMD-SFHVURJKSA-N	282.387	2.704	0	50	CFAA	
CCc1nccc(-c2nccn2Cc2csc(C)n2)n1	71751565	JXLAAZWQVJQCCR-UHFFFAOYSA-N	285.376	2.716	0	50	CFAA	
O=C(O)CN1CCC[C@H](CCc2ccccc2F)C1	71752666	XVLOLEGORAPNCR-GFCCVEGCSA-N	265.328	2.555	0	50	CFAA	
Clc1cnc(N2CCCC3(C2)OCCO3)c(Cl)c1	134218817	AXKUTTVGZWEVAK-UHFFFAOYSA-N	289.162	2.732	0	50	CFAA	
CNc1nc(N[C@H]2CC[C@@H]3CCC[C@@H]32)ncc1F	77385749	QTRDQFROZYHZHA-QXEWZRGKSA-N	250.321	2.648	0	50	CFAA	
O=C(Cc1ccc(CO)cc1)N1C[C@H]2C3CCC(CC3)[C@H]2C1	71750643	DTTWDEMFQQIMPR-OWCVQMPJSA-N	299.414	2.616	0	50	CFAA	
CC(C)NC(=O)c1ccc(NC(=O)[C@H](C)n2cccc2)cc1	131307274	HYUKYXMUVVDJHC-ZDUSSCGKSA-N	299.374	2.826	0	50	CFAA	
COCC(C)(C)N(C)C(=O)c1cc2nc(C)ccc2o1	293838190	BUOQTYBBWLTFIQ-UHFFFAOYSA-N	276.336	2.633	0	50	CFAA	
CCCCOCc1nc(C)nn1-c1cccc(C)n1	97307834	DATVFFSHTYHWQI-UHFFFAOYSA-N	260.341	2.596	0	50	CFAA	
Cc1ccnc(-c2ccccc2CN2CCC(=O)CC2)n1	91908748	HMDJPEDTTYQPAD-UHFFFAOYSA-N	281.359	2.617	0	50	CFAA	
CCCO[C@@H](C)CNC(=O)c1cccc(-c2cn[nH]c2)c1	97729550	JYOKACWSMGYGCD-LBPRGKRZSA-N	287.363	2.622	0	50	CFAA	
CCCn1nc(-c2ccco2)nc1CCCn1cccn1	823033045	FBKYAUUVBJNLAO-UHFFFAOYSA-N	285.351	2.777	0	50	CFAA	
COc1ccc([C@H](NC2CCOCC2)c2ccncc2)cc1	584904112	GCWWFNYKEKVAPC-SFHVURJKSA-N	298.386	2.948	0	50	CFAA	
CN(Cc1ccc2cc[nH]c2n1)Cc1noc(C2CCC2)n1	670474124	PCYKRNNKIDYZNE-UHFFFAOYSA-N	297.362	2.845	0	50	CFAA	
CN(Cc1cc2c(cc1Cl)OCO2)C[C@@H]1CCOC1	670437086	INOOPKXRXDIMPR-JTQLQIEISA-N	283.755	2.537	0	50	CFAA	
Cc1ocnc1CNCc1ccc2c(c1)OCCCCO2	1875284662	FAMLXHADJHJANE-UHFFFAOYSA-N	288.347	2.824	0	50	CFAA	
OCc1nn(Cc2cccc(F)c2)nc1-c1ccccc1	1875334525	SIACANFHFZQZEC-UHFFFAOYSA-N	283.306	2.625	0	50	CFAA	
Cc1nc(SC[C@]2(C)CN(C3CCC3)C2=O)oc1C	1775990498	MNUCTNUWDLMIQC-AWEZNQCLSA-N	280.393	2.785	0	50	CFAA	
CC1(C)C[C@H](C(=O)Nc2cnc(CC3CC3)nc2)CCO1	1361382646	DZFUGAGCNXXSPN-GFCCVEGCSA-N	289.379	2.573	0	50	CFAA	
CNC(=O)Cn1cc(N[C@H](C)[C@@H]2CCC(C)=C(C)C2)cn1	583652000	XVHXLTJPEKVJFC-ZIAGYGMSSA-N	290.411	2.566	0	50	CFAA	
CN1CCC[C@@H]1CSc1nnc(-c2cccs2)n1C	585119150	UAARKTMXVHFQQT-SNVBAGLBSA-N	294.449	2.730	0	50	CFAA	
Cc1ccc2c(c1)NC(=O)CN[C@@H]2c1ccccc1	170091763	SANHRQNXGJKNOG-MRXNPFEDSA-N	252.317	2.626	0	50	CFAA	
Cc1nc(Cc2nc(-c3ncoc3C)no2)c(C)s1	278337884	YXVIKNRFJCBFFE-UHFFFAOYSA-N	276.321	2.697	0	50	CFAA	
C[C@H]1CN(Cc2cc(Cl)cs2)CC[S@](=O)C1	278565073	FUPLSWHZJLHBSO-FVMDXXJSSA-N	277.842	2.602	0	50	CFAA	
CC1=CCC[C@H](C)[C@@H]1CN[C@@H]1CCCn2ncnc21	170604377	PDMKGYBQJWLPHY-BFHYXJOUSA-N	260.385	2.695	0	50	CFAA	
Cc1ccc(-n2nnnc2NCCc2cccc(C)c2)cc1	170606687	SREPPUJPUZKLQU-UHFFFAOYSA-N	293.374	2.934	0	50	CFAA	
COc1cccc(-c2c[nH]nc2[C@@H]2CCCNC2)c1	96951877	XZWLUFYTSDZIQZ-GFCCVEGCSA-N	257.337	2.552	0	50	CFAA	
Cc1cc(C(=O)N[C@@H]2CC[C@H](c3ccc(F)cc3)C2)cnn1	280689981	WDAQJHVBSOJENF-XJKSGUPXSA-N	299.349	2.990	0	50	CFAA	
Cc1ccc(CN(C(=O)c2n[nH]nc2C)C2CC2)cc1C	189094650	HJEDTEIIOVFCQY-UHFFFAOYSA-N	284.363	2.535	0	50	CFAA	
COC[C@@H](C)C(=O)NCc1ccc(C(F)(F)F)cc1C	189845086	ZECNXZCMUJUNJF-SNVBAGLBSA-N	289.297	2.913	0	50	CFAA	
CCC[C@]1(COC)CCCN1C(=O)NCc1ccncc1	194575512	LPGKRVHDJRCBRE-MRXNPFEDSA-N	291.395	2.572	0	50	CFAA	
COc1cc(CN[C@@H](C)c2ccncc2OC)ccc1O	195000115	PIYDQEVYSKBYOJ-NSHDSACASA-N	288.347	2.655	0	50	CFAA	
Cc1nc(Cc2noc([C@H]3CCCc4ccccc43)n2)no1	598568063	SLUSAWBZWRFRBP-ZDUSSCGKSA-N	296.330	2.820	0	50	CFAA	
COc1ccc(/C=C/C2=NO[C@@](O)(C(F)(F)F)C2)cc1	306901	WTOBBTGHSXTNDB-ROLFPQFPSA-N	287.237	2.736	0	50	CFAA	
Cc1cc(C)nc(N2CCC(OCc3ccccn3)CC2)n1	1704340077	SUWQSZMVJKJKIA-UHFFFAOYSA-N	298.390	2.674	0	50	CFAA	
COC[C@H]1CC[C@H]1NC(=O)c1ccc(C)c(Cl)c1F	1614416723	OHVHGRSEFSEJGP-MWLCHTKSSA-N	285.746	2.942	0	50	CFAA	
C[C@@H](NC(=O)NCc1cnccn1)c1cccc(C2CC2)c1	1615614420	FUBCUWXJWAGICD-GFCCVEGCSA-N	296.374	2.914	0	50	CFAA	
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCNCC1	2539643	RALRVIPTUXSBPO-UHFFFAOYSA-N	279.689	2.930	0	50	CFAA	in-vitro
O=C(O)[C@@H]1CCCN(C(=O)C[C@H]2CCCC(F)(F)C2)C1	1875290217	GXQHSVJGVFAOPW-GHMZBOCLSA-N	289.322	2.525	0	50	CFAA	
CCSC[C@@H](C)N1CCC(c2ccn(C)c(=O)c2)CC1	1772804851	VQDZXMGFTJLDPY-CYBMUJFWSA-N	294.464	2.706	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)c2cccs2)cc1	13631406	KNZWAJVBKKNKMC-UHFFFAOYSA-N	274.345	2.750	0	50	CFAA	
C[C@H](CCc1c[nH]c2ccccc12)N1CCC(=O)N(C)CC1	15003081	ZYEJALDSCQPJDU-CQSZACIVSA-N	299.418	2.653	0	50	CFAA	
CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccon1	16604077	ULBAQADDZJNYHG-LLVKDONJSA-N	264.256	2.610	0	50	CFAA	
CC(C)N1CCN(Cc2ccc(Cl)cc2)CC1	19789147	GUDBVFSMLGFDGT-UHFFFAOYSA-N	252.789	2.866	0	50	CFAA	
C[C@H](NC(=O)c1ccccc1)[C@@H](O)c1ccccc1	284204	SWKXFNVKDLDJBD-SWLSCSKDSA-N	255.317	2.539	0	50	CFAA	biogenic
Cc1nccc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c1C	1875244821	WFJUEGALMRSXJV-HNNXBMFYSA-N	266.344	2.969	0	50	CFAA	
N=C(O)[C@H]1CCN(C(=O)c2ccc3c(c2)CCC=C3)C1	329086945	UZMFGAGVEBIAMF-AWEZNQCLSA-N	270.332	2.643	0	50	CFAA	
C[C@]1(O)CCN(C(=O)NCc2cc3ccccc3s2)C1	336368283	WHCYVGWFQBGDLP-HNNXBMFYSA-N	290.388	2.568	0	50	CFAA	
O=C(c1ccccc1)N1CCC(N2CCCCC2)CC1	4744055	VEYYKFOUBYKZLS-UHFFFAOYSA-N	272.392	2.777	0	50	CFAA	
O=C(COc1ccc(F)cc1)Nc1ccc(F)cc1	5866995	JVIUSVUPHQIGMR-UHFFFAOYSA-N	263.243	2.982	0	50	CFAA	
C[C@H](C1CCOCC1)n1c(S)nc2ccccc2c1=O	122972410	YQKQNHNSAYPHSR-SNVBAGLBSA-N	290.388	2.673	0	50	CFAA	
CC(C)c1nc(CN(C)Cc2ncc[nH]2)cs1	67821659	LTBOYRUMQGJTGR-UHFFFAOYSA-N	250.371	2.622	0	50	CFAA	
O=S1(=O)CCC(CN[C@@H]2CCCC23CCCCC3)CC1	336217519	GHVQEVLQFHRJAR-OAHLLOKOSA-N	299.480	2.904	0	50	CFAA	
Cc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1	242882	BTOXQPMYFSLXNG-UHFFFAOYSA-N	272.329	2.556	0	50	CFAA	
C[C@@H](O)c1ccc(-c2c[nH]c(=N)nc2C(F)(F)F)cc1	2325880219	YYYWKCBECZCLCE-SSDOTTSWSA-N	283.253	2.628	0	50	CFAA	
COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1	225130	BMBAPKXUYPFBTO-UHFFFAOYSA-N	299.326	2.681	0	50	CFAA	
OC[C@@H](COCc1ccccc1)OCc1ccccc1	403437	FBDGHDWQYGJZQU-KRWDZBQOSA-N	272.344	2.781	0	50	CFAA	
COC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc2ccccc2c1	437722	CUEALFYDGHXPOL-HNNXBMFYSA-N	295.338	2.890	0	50	CFAA	
CC(C)c1ncc([C@@H](O)c2ccc(N(C)C)cc2)n1C	509807	XBHHXVMOKUWHOX-HNNXBMFYSA-N	273.380	2.691	0	50	CFAA	
Cc1occc1C(=O)Nc1nnc(C(F)(F)F)s1	1052254	KZBOIOQJLHOHLH-UHFFFAOYSA-N	277.227	2.711	0	50	CFAA	
Cc1nn(C)cc1C(=O)NC[C@H]1CCCc2ccccc21	113022330	KMMWHGHTCVCJFW-CQSZACIVSA-N	283.375	2.578	0	50	CFAA	
CCOc1cc(C(=O)N2CCCCC2)ccc1OC	3017211	ULAFRSDVOXDEOK-UHFFFAOYSA-N	263.337	2.720	0	50	CFAA	
O=C1N/C(=C/c2ccccc2F)C(=O)N1c1ccccc1	4873268	CQZZZXYWMSTJQL-GXDHUFHOSA-N	282.274	2.923	0	50	CFAA	
C[C@@H](NC(=O)CCCC(=O)O)C12CC3CC(CC(C3)C1)C2	4894199	ARMYZRCRUKUOQM-SFCYXTAJSA-N	293.407	2.962	0	50	CFAA	
CCN(CCCCO)C(=O)[C@H](C)Oc1cc(C)ccc1C	55385515	ULXFONQIDQRNRS-HNNXBMFYSA-N	293.407	2.692	0	50	CFAA	
COc1cccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)c1	100082193	TVZFHNDKSXIWDI-STQMWFEESA-N	291.734	2.717	0	50	CFAA	
CCCCCc1nnc(NC(=O)c2cscn2)s1	63452016	NBCFSYJZBGBZSB-UHFFFAOYSA-N	282.394	2.980	0	50	CFAA	
Cc1cc(-n2nc(C(C)C)nc2-c2cc(N)ccn2)ccn1	65529389	AGDUPWHBYJNZKL-UHFFFAOYSA-N	294.362	2.738	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@@](O)(C(F)(F)F)C1	110916318	QWKPDOCIEGJVNL-NSHDSACASA-N	283.290	2.701	0	50	CFAA	
O=C(Nc1ccccn1)c1nc2ccccc2s1	22500938	PDAOAONMJOXVHZ-UHFFFAOYSA-N	255.302	2.944	0	50	CFAA	
CC[C@@]1(C)NC(=O)N([C@@H]2C[C@H]2c2c(F)cccc2F)C1=O	348739639	JWZOPERWEYWFNE-BGFNQPPGSA-N	294.301	2.541	0	50	CFAA	
CC[C@@H](NC(=O)c1ccc(N(C)C)cc1)c1ncc(C)[nH]1	216029165	BYLOBYMQXLMYBH-CQSZACIVSA-N	286.379	2.665	0	50	CFAA	
Cc1cc(NCCc2ccc3c(c2)CCO3)ccn1	252538676	NDFHFBKMOPQUNO-UHFFFAOYSA-N	254.333	2.980	0	50	CFAA	
O=C1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cc(C2CC2)on1	253393748	LEYOYILUJHJRIQ-YPMHNXCESA-N	288.347	2.526	0	50	CFAA	
CC(C)OCC(=O)N1CCC[C@@H]1Cc1ccc(F)cc1	363196795	WAFQKBRHPJOFBA-OAHLLOKOSA-N	279.355	2.784	0	50	CFAA	
COc1ccccc1C(=O)N1CCOCC2(CCCC2)C1	363714723	RAQJOBSDFYTPIF-UHFFFAOYSA-N	289.375	2.728	0	50	CFAA	
O[C@H](CNC1CCC2(CCCO2)CC1)c1ccccc1F	364774959	HCLLHWSUVVQFFZ-BLDCVEFLSA-N	293.382	2.941	0	50	CFAA	
CCS(=O)(=O)c1ccc(-c2cccnc2)s1	32561111	WPPFZMNJEDEQTE-UHFFFAOYSA-N	253.348	2.604	0	50	CFAA	
O=C(N[C@H](Cc1ccccc1)C1CCCC1)[C@@H]1CCNC1	157165290	FKKLKZDQRSPIDL-IAGOWNOFSA-N	286.419	2.514	0	50	CFAA	
O=C(C[C@H]1CCOc2ccccc21)Nc1nncn1C1CC1	375903117	RFEIJTLSFHKQNB-LLVKDONJSA-N	298.346	2.508	0	50	CFAA	
COCC1CCN(Cc2ccc(C)cc2OC)CC1	216276756	BNYQFZMBPRBPKC-UHFFFAOYSA-N	263.381	2.862	0	50	CFAA	
CC(C)n1cc([C@@H](O)C(Cl)(Cl)Cl)cn1	74934407	LVFLFFUCGFWOKY-SSDOTTSWSA-N	257.548	2.868	0	50	CFAA	
Cc1ccc(C)c(S(=O)(=O)NCc2cccc(F)c2)c1	43785649	UJVLASBQPKCLDY-UHFFFAOYSA-N	293.363	2.921	0	50	CFAA	
Cc1cccc(C(=O)NC[C@H]2CSCCS2)c1C	176671514	XYJBVVTYXWHPAY-LBPRGKRZSA-N	281.446	2.882	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(C(=O)c2ccc([S@](C)=O)cc2)C1	198140760	AEXBNZHCWRXWSW-CRTZDJKQSA-N	279.405	2.542	0	50	CFAA	
Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2c(n1O)CCC2	137276961	PWDOOKYJSYYPGJ-UHFFFAOYSA-N	277.731	2.757	0	50	CFAA	
Cc1ccc(C(=O)N2CC(=O)N(C)c3ccccc32)c(C)c1	178180173	LJFWBOYGBVBVRY-UHFFFAOYSA-N	294.354	2.927	0	50	CFAA	
C[C@H]1[C@H](Cc2ccccc2)CCN1CCCC(=O)O	266998115	BPDRUEZSKYWLFB-ZFWWWQNUSA-N	261.365	2.804	0	50	CFAA	
COc1ccc(-c2c(C3CC3)n[nH]c2C)c(OC)n1	426596681	XNFBPSYOMHSKQU-UHFFFAOYSA-N	259.309	2.675	0	50	CFAA	
Cc1cc2ccccc2n1CCc1nc([C@H]2CCOC2)n[nH]1	97117469	VONFLYNGSSYLNT-AWEZNQCLSA-N	296.374	2.814	0	50	CFAA	
CC(C)(C)OC(=O)[C@H]1CCN(Cc2ccccc2)C1	95725483	JYKKEFNKRYSTNF-AWEZNQCLSA-N	261.365	2.850	0	50	CFAA	
Cc1csc(CNc2nc3c(s2)c(C)nn3C)n1	95502072	VEALGXVRUUHECB-UHFFFAOYSA-N	279.394	2.715	0	50	CFAA	
COc1ccc2c(c1)[C@@H](C)N(CCn1nccc1C)CC2	244673868	HXAYEJLKDOATQH-CQSZACIVSA-N	285.391	2.819	0	50	CFAA	
C[C@@H]1[C@@H](OC[C@@H](O)CN2CCCCC2)[C@H]2CC[C@H]1C2(C)C	247945004	HVENXCQNRKYRAE-FIDHJVLJSA-N	295.467	2.921	0	50	CFAA	
CCC1=NO[C@@H](CN(C)Cc2cnc3ccccc3n2)C1	252504230	VIOCGSQJTAPKKS-CQSZACIVSA-N	284.363	2.617	0	50	CFAA	
CC(C)c1nc2c([nH]1)C[C@@H](C(=O)NCc1ccco1)CC2	299744918	VMZJMGRIHNHJRV-NSHDSACASA-N	287.363	2.547	0	50	CFAA	
COc1ccccc1-c1cc(CN[C@@H]2CCCOC2)on1	534593134	OSNKMMBCRGGXGZ-GFCCVEGCSA-N	288.347	2.619	0	50	CFAA	
Oc1cc(F)c(Br)cc1OC(F)F	263623477	HTPXWPSTGWBLMZ-UHFFFAOYSA-N	257.005	2.895	0	50	CFAA	
O=C(CC1CC(F)(F)C1)N1Cc2ccc(O)cc2C1	628538688	XNVFZUVCNBMGNC-UHFFFAOYSA-N	267.275	2.670	0	50	CFAA	
O=C(CCn1cnc2ccccc21)N[C@@H]1C=CCCC1	355042530	SMUNZEGFHBBULV-CYBMUJFWSA-N	269.348	2.651	0	50	CFAA	
COC(=O)c1c(CN(C)c2ccccc2)nn2c1CCCC2	1775973329	QFPFEGHYHJFTQH-UHFFFAOYSA-N	299.374	2.642	0	50	CFAA	
CCCCn1ncnc1-c1cnc(N)nc1-c1ccccc1	822889635	MBBDSLJGEBUATK-UHFFFAOYSA-N	294.362	2.784	0	50	CFAA	
CCC[C@H](C)OC(=O)[C@H]1[C@@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904237	BTEALFIJFVCMEU-HJHSNUOESA-N	268.353	2.696	0	50	CFAA	
COc1ccc(Cc2noc([C@H](C)c3cnccn3)n2)cc1	952877016	KMIDGKCEVCMYIE-LLVKDONJSA-N	296.330	2.611	0	50	CFAA	
O=C1NCc2ccc(C(=O)NCCCC3CCC3)cc2N1	1875276216	IPTBBNFDXBYPGZ-UHFFFAOYSA-N	287.363	2.632	0	50	CFAA	
Cc1cc2ccc(CNC(=O)N3CCCC3)cc2[nH]1	1875319925	YOYGWSNWSUVGNR-UHFFFAOYSA-N	257.337	2.782	0	50	CFAA	
Cn1nc2c(c1-c1cn(C)c3cnccc13)CCCC2	1875309697	JCEZDPLMISDNNA-UHFFFAOYSA-N	266.348	2.853	0	50	CFAA	
Cc1cnccc1CN(C)C(=O)[C@@H]1CCOC(C)(C)C1	952868026	AHTCYLZTMZNXTO-CYBMUJFWSA-N	276.380	2.554	0	50	CFAA	
CC(C)CCOc1ccc(CCNC2CCNCC2)cc1	952967850	ONGHAYPCKRPWPX-UHFFFAOYSA-N	290.451	2.996	0	50	CFAA	
Cc1nc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)oc1C	246760049	DJUFAQLPCAOSKV-UPJWGTAASA-N	278.352	2.509	0	50	CFAA	
O=C(O)c1ncc(Br)c2ccccc12	82767463	HTOSCFCDHOLOKS-UHFFFAOYSA-N	252.067	2.696	0	50	CFAA	in-vitro
CCOc1nc(C)ccc1C(=O)N1CCCC[C@H]1C	276724075	GYLCUGVXWZZJMT-GFCCVEGCSA-N	262.353	2.803	0	50	CFAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCn2cccc2[C@@H]1C	171795637	QPQVTYUCTJVSSD-GWCFXTLKSA-N	286.379	2.535	0	50	CFAA	
CC(C)[C@@H]1N(C(=O)CCc2cccnc2)CC1(C)C	554306172	YSPUJTGRXMOKBK-HNNXBMFYSA-N	260.381	2.907	0	50	CFAA	
Cc1cnc(-c2noc(C[C@@H]3OCc4ccccc43)n2)nc1	655987904	PKBNJTIAZVPQBS-ZDUSSCGKSA-N	294.314	2.649	0	50	CFAA	
CNC(=O)Cn1cc(N[C@H](C)[C@H]2CCC(C)=C(C)C2)cn1	583651998	XVHXLTJPEKVJFC-KGLIPLIRSA-N	290.411	2.566	0	50	CFAA	
COc1nccnc1NCCc1nc(C(C)C)cs1	1506416710	YCXLUGNMDMBZKO-UHFFFAOYSA-N	278.381	2.720	0	50	CFAA	
CC(=O)c1cnc(NCCCC[C@H]2CCCO2)nc1C	1704309054	WWMLTXHDHRELJI-ZDUSSCGKSA-N	277.368	2.749	0	50	CFAA	
Clc1c(CNc2ncnc3c2CCC3)nc2ccccn12	1615586648	CXVPIPZVUJTTST-UHFFFAOYSA-N	299.765	2.879	0	50	CFAA	
Cc1cc(CN(C)C(=O)c2ccc3cc[nH]c3c2)on1	215290072	OPCRPYCRHFLJMW-UHFFFAOYSA-N	269.304	2.737	0	50	CFAA	
Cc1nc(CN(C)Cc2ccc3nsnc3c2)co1	216022910	FFKDISTXJNTLPF-UHFFFAOYSA-N	274.349	2.620	0	50	CFAA	
CC(C)N1CN(CCCCCC(=O)O)CSC1=S	1857526127	OEYXMFAVJQTOTP-UHFFFAOYSA-N	290.454	2.591	0	50	CFAA	
O=C(N[C@H]1CCCN(CCc2ccccc2)C1)c1ccco1	12572264	RVFSVTXQEJTPFC-INIZCTEOSA-N	298.386	2.717	0	50	CFAA	
COc1ccccc1NS(=O)(=O)Cc1cccc(C)c1	16578163	IBYKVUDMRWRLLX-UHFFFAOYSA-N	291.372	2.946	0	50	CFAA	
Cc1cccc(Nc2nc(N)nc([C@@H]3CCCCC3=O)n2)c1	18043247	KIFXXBUXUSTJLA-GFCCVEGCSA-N	297.362	2.733	0	50	CFAA	
Cc1cnc(C(=O)Nc2ncc(-c3ccc(F)cc3)[nH]2)cn1	1875244030	JGOXAYDUZIODNP-UHFFFAOYSA-N	297.293	2.567	0	50	CFAA	
COc1ccc(-c2nc(-c3ccncc3)no2)c(F)c1	113740131	LHRKUMHQFFZARS-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
O=C(O)CC12CC3CC(C1)CC(CC(=O)O)(C3)C2	3864419	UTENGZNBNPABQE-UHFFFAOYSA-N	252.310	2.522	0	50	CFAA	in-vitro
CC1(CC(=O)NCc2ccc(-c3cnc[nH]3)cc2)CC1	633523225	GQRXDVSVAIUMGB-UHFFFAOYSA-N	269.348	2.883	0	50	CFAA	
O[C@H](COCc1ccccc1)Cn1cnc2ccccc21	349509	KYZNTUNCLDSKEN-HNNXBMFYSA-N	282.343	2.614	0	50	CFAA	
CN(C)CCCNC(=O)c1cc(Cl)ccc1Cl	2745978	SCUSUDSAWROBTO-UHFFFAOYSA-N	275.179	2.675	0	50	CFAA	
COc1ccccc1C[C@@H](C)NCC[C@@H]1CCCN1C	4021839	XTNDQECBOQUYKJ-ZBFHGGJFSA-N	276.424	2.700	0	50	CFAA	
C[C@@H]1CCN(Cc2ccccc2F)[C@@H](C(=O)O)C1	229303275	OEQPANWKLFZADY-ZWNOBZJWSA-N	251.301	2.511	0	50	CFAA	
CC(C)N1CCC(N(C)CCC[C@@H]2CCCO2)CC1	32503402	KSUFFOUHGNQUQD-MRXNPFEDSA-N	268.445	2.750	0	50	CFAA	
C[C@H](c1ccc(-c2cncc(N)n2)cc1)N1CCCC1	2100548349	YGZKOZKXQPMUDC-GFCCVEGCSA-N	268.364	2.883	0	50	CFAA	
NC[C@@]1(F)CC[C@@H](NCc2cccc3cccnc23)C1	2325787092	ADCLJIDOXQCKGJ-GDBMZVCRSA-N	273.355	2.544	0	50	CFAA	
Cc1occc1SCc1csc(CC(=O)N(C)C)n1	131459750	LPGUCKHSNMVNTP-UHFFFAOYSA-N	296.417	2.968	0	50	CFAA	
COc1cccc(NC(=O)COc2ccccc2OC)c1	39139	AXEUUOQSCAZABI-UHFFFAOYSA-N	287.315	2.721	0	50	CFAA	
C[C@H](OC(=O)c1ccccc1C(=O)O)C(C)(C)C	399608	XDYJXSYQEHXZHY-VIFPVBQESA-N	250.294	2.976	0	50	CFAA	
CCC(=O)NC(=S)Nc1ccc(N2CCCCC2)cc1	456092	YRJJLJZBIJTRAL-UHFFFAOYSA-N	291.420	2.900	0	50	CFAA	
CC(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	472572	IONJEKMNAIYFAM-UHFFFAOYSA-N	293.319	2.829	0	50	CFAA	
COc1cc(C)cc(OC)c1-c1cncc2nc[nH]c12	2356134994	LRJUEOCUGZKYDR-UHFFFAOYSA-N	269.304	2.951	0	50	CFAA	
C[C@H](NC(=S)NCCN1CCCCC1)c1ccccc1	2872569	GENACJVSBSVXJY-AWEZNQCLSA-N	291.464	2.698	0	50	CFAA	
Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1	4822131	HMEJHPVPSAQVDV-UHFFFAOYSA-N	276.303	2.725	0	50	CFAA	
COc1nc2ccccc2nc1CCC(=O)N1CCCCC1	6704108	APIJGGWPNIOIKP-UHFFFAOYSA-N	299.374	2.584	0	50	CFAA	
C[C@H]1CCCCN1S(=O)(=O)c1cc(F)ccc1F	6725766	YZLWDBRVQOGWBG-VIFPVBQESA-N	275.320	2.528	0	50	CFAA	
COc1ccc([C@H]2CC(=O)c3c(C)n[nH]c3C2)cc1	8914595	VFJWWRRUHOQLFX-LLVKDONJSA-N	256.305	2.639	0	50	CFAA	
Cc1ccc(C(=O)N2CCc3ccccc3CC2)c(C)n1	116070218	XYQVCXGGWXGHIJ-UHFFFAOYSA-N	280.371	2.939	0	50	CFAA	
Cc1ccc(CN(C2CC2)[C@H]2CCCNC2)s1	67834168	UPGFEIXZQFXLMG-ZDUSSCGKSA-N	250.411	2.773	0	50	CFAA	
c1ccc(CCc2n[nH]c([C@H]3CCCCO3)n2)cc1	65395718	NGZBWTSCWXJSHH-CYBMUJFWSA-N	257.337	2.832	0	50	CFAA	
Cc1cccnc1C[C@H](C)N(C)Cc1ccc(CO)o1	65408415	NCAUHPLWAQDLGM-ZDUSSCGKSA-N	274.364	2.538	0	50	CFAA	
Cc1ccc(CN2CC[C@@H](c3cnn(C)c3)C2)s1	128405948	AHQIDETWPJPZQR-GFCCVEGCSA-N	261.394	2.780	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccc3cc[nH]c3c2)n1	79693826	XDSQOTJXRVIUOB-GFCCVEGCSA-N	296.374	2.800	0	50	CFAA	
O=C(c1c[nH]nc1-c1cccc(Cl)c1)N1CC2(CC2)C1	334843887	PGMJHBAVFSDDKG-UHFFFAOYSA-N	287.750	2.966	0	50	CFAA	
C[C@@H]1CN2CCCC[C@H]2CN1Cc1ccc(Cl)nc1	239761757	CKKCVODFYGOXNA-OCCSQVGLSA-N	279.815	2.794	0	50	CFAA	
CC(C)Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CN)cs1	156859549	PUEHJQFWQZRUMQ-DGCLKSJQSA-N	295.452	2.541	0	50	CFAA	
CC(=O)Nc1ccc([C@H](CC(=O)O)N2CCCCC2)cc1	32918398	HGNUVDXYJCMQPX-HNNXBMFYSA-N	290.363	2.647	0	50	CFAA	
O[C@H](Cc1ccccc1)C1CCN(c2ccncc2)CC1	77300402	WTSVUPYQPMOVRE-GOSISDBHSA-N	282.387	2.902	0	50	CFAA	
O=C1CC[C@]2(CCCO2)CCN1Cc1cccc(F)c1	71764134	KLBGIPFNQMGWIL-MRXNPFEDSA-N	277.339	2.887	0	50	CFAA	
O=C(C(C1CC1)C1CC1)N1CCO[C@]2(C[C@H]3CC[C@H]2C3)C1	376571668	AIQHLBBJQMJFOD-XLWVJDPXSA-N	289.419	2.840	0	50	CFAA	
Cc1cc2nc(CNC(=O)c3ccn(C)c3C)[nH]c2cc1C	426574677	GNRMHYVIZADVCI-UHFFFAOYSA-N	296.374	2.757	0	50	CFAA	
CNc1nc(Nc2ccc(C(N)=O)cc2)nc2ccccc12	41146584	KGLQPCVVVDLXGB-UHFFFAOYSA-N	293.330	2.514	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)C[C@H]2CCCOC2)s1	426479632	CNFQEPIDAKNLNW-GFCCVEGCSA-N	296.436	2.837	0	50	CFAA	
O=C(COC(=O)c1ccccn1)c1ccc(Cl)cc1	142469881	VWVPPOQEAQXBSL-UHFFFAOYSA-N	275.691	2.775	0	50	CFAA	
COCC(C)(C)C(=O)N1CCC[C@](CO)(CC=C(C)C)C1	91650301	KQDPFFSKHPFGEW-KRWDZBQOSA-N	297.439	2.616	0	50	CFAA	
O[C@@H]1c2ccc(-c3cccnc3)cc2OC[C@H]1N1CCCC1	426484782	MYGLUMSONUPJRD-SJLPKXTDSA-N	296.370	2.639	0	50	CFAA	
Cc1ccc([C@@H](C(=O)O)N(C)CC2CCOCC2)cc1C	95356053	OGOGFHLWFRVHDC-INIZCTEOSA-N	291.391	2.788	0	50	CFAA	
Cc1nn(C)cc1NC(=O)NCCCCc1ccccc1	96149657	VDMQQVPHZQAFQD-UHFFFAOYSA-N	286.379	2.873	0	50	CFAA	
COc1c(C)cc(NC(=O)NC2CCOCC2)cc1C	95497459	YLDZEOLHTWLHFW-UHFFFAOYSA-N	278.352	2.613	0	50	CFAA	
CCOc1cccnc1Nc1nc2c(s1)c(C)nn2C	96163045	WBVKLWHKILLCJV-UHFFFAOYSA-N	289.364	2.876	0	50	CFAA	
Cc1nc2ccc(NC(=O)N[C@H]3CCCOCC3)cc2o1	180404540	WXUYSRJEJZTEAS-NSHDSACASA-N	289.335	2.827	0	50	CFAA	
Cc1ccnc(N2CCC[C@@](CO)(CC3CC3)C2)c1	92077934	WVJFAQKAPKAWSN-MRXNPFEDSA-N	260.381	2.769	0	50	CFAA	
O=Cc1c(O)cc(Br)cc1Br	143873355	MCLLCPOTIZOFQI-UHFFFAOYSA-N	279.915	2.730	0	50	CFAA	
Cc1nccn1CCCN1C(=O)CCc2ccccc21	95516858	UGCISJOABJACNE-UHFFFAOYSA-N	269.348	2.561	0	50	CFAA	
CCc1ccc(C[C@]2(O)C[C@@H](C)N(C)C[C@H]2C)cc1	242463367	CZHRRKKPZIBEFS-CKEIUWERSA-N	261.409	2.883	0	50	CFAA	
COCc1nc(CCSC)n(-c2ccc(Cl)cc2)n1	824490524	FLFNFOKLYRUPCS-UHFFFAOYSA-N	297.811	2.973	0	50	CFAA	
Cc1nc(-c2cnn(C(C)C)c2)n(CC(F)(F)F)n1	825292178	WCZNSVMQLPDJPW-UHFFFAOYSA-N	273.262	2.593	0	50	CFAA	
CN1CCC[C@@H](CCc2nc(-c3ccccc3)n[nH]2)C1	823770644	UFNWZAVVSBWMAQ-ZDUSSCGKSA-N	270.380	2.746	0	50	CFAA	
CC(C)c1cc(C(=O)N[C@H]2CCc3c[nH]nc3C2)cs1	670448372	KQRLIUMTNYRLSC-LBPRGKRZSA-N	289.404	2.882	0	50	CFAA	
COC(=O)C[C@H](NC(=O)OCc1ccccc1)C(C)C	66055199	VFXHQDBNJXKWKM-ZDUSSCGKSA-N	279.336	2.501	0	50	CFAA	in-vitro
Cc1cc(O)c(C(=O)CCC(=O)O)cc1Br	950757149	BEUDNWMQSBQIGW-UHFFFAOYSA-N	287.109	2.511	0	50	CFAA	
CN(Cc1n[nH]c2c1COCC2)Cc1cccc2[nH]ccc12	1875271430	OJFDLBKQSGGUDT-UHFFFAOYSA-N	296.374	2.596	0	50	CFAA	
Cc1cc([C@@H](C)NCc2cn(C)nc2C(=O)O)c(C)s1	1875270625	PEMNHZHEKJLJHM-SECBINFHSA-N	293.392	2.647	0	50	CFAA	
Cc1c[nH]c2ncc(C(=O)NO[C@@H](C)c3ccncc3)cc12	1875337687	ZFJKSWDWNFQVMJ-NSHDSACASA-N	296.330	2.689	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)c2ccccc21	76914675	MVCIMEGPCAVHOK-JTQLQIEISA-N	263.293	2.610	0	50	CFAA	in-vitro
CC(C)=C[C@@H]1[C@H](C(=O)OCc2nonc2C)C1(C)C	170638317	KKBBJJGZNJVZFL-ZYHUDNBSSA-N	264.325	2.660	0	50	CFAA	
CCC(=O)c1cccc(NC(=O)NCc2ccc(N)nc2)c1	170618488	ZUZSYNLIIWNOBU-UHFFFAOYSA-N	298.346	2.578	0	50	CFAA	
Clc1ccccc1O[C@@H]1CCN(Cc2ncccn2)C1	192126128	VZCBOTPQILXANU-GFCCVEGCSA-N	289.766	2.783	0	50	CFAA	
Cc1cc(NCc2sncc2Br)nc(C)n1	722792228	LTLSUAKCRYWYJF-UHFFFAOYSA-N	299.197	2.925	0	50	CFAA	
COc1ccccc1/C=C/CNCC[C@H](C)N(C)C	585118351	LKHGZHWJNCVCFP-KGXGESDWSA-N	262.397	2.638	0	50	CFAA	
CC(C)=CCC[C@@]1(C)NC(=O)N(Cc2cscn2)C1=O	764590228	MUYBKINQDMHLOV-CQSZACIVSA-N	293.392	2.700	0	50	CFAA	
C[C@@H]1CN(c2ccncc2C(F)(F)F)CC[C@@H]1C(=O)O	910318787	VAACXKDZIZJPBB-BDAKNGLRSA-N	288.269	2.647	0	50	CFAA	
COC(=O)c1sccc1NC(=O)CC(C)(C)C	12381434	RDGOZGMBJAOGRO-UHFFFAOYSA-N	255.339	2.909	0	50	CFAA	
CNC(=O)Cc1ccc(-c2noc(C3(C)CC=CC3)n2)cc1	1615615984	BIFITFIXNSNDSC-UHFFFAOYSA-N	297.358	2.633	0	50	CFAA	
O=C(c1ccc(Cl)cc1)N1CC[C@H](O)C[C@@H]1C1CC1	1772709330	OHYYEOCYBHIPNO-UONOGXRCSA-N	279.767	2.716	0	50	CFAA	
COc1ccc(C(=O)NCc2ccccc2F)cc1OC	5630832	PTBSCHLBTWWHIZ-UHFFFAOYSA-N	289.306	2.773	0	50	CFAA	
O=C(NCc1ccco1)c1cccc(NC(=O)C2CC2)c1	12404119	YZGWKAVNJNBMMC-UHFFFAOYSA-N	284.315	2.558	0	50	CFAA	
CSCCC(=O)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12431994	LESPAVLSRLMVGV-CQSZACIVSA-N	296.411	2.982	0	50	CFAA	
Cc1n[nH]cc1CN[C@H]1CCCOc2ccccc21	155480956	GKJSEPYEWPAHMA-AWEZNQCLSA-N	257.337	2.722	0	50	CFAA	
O=C(O)Cc1ccccc1CN1CC[C@H](c2cccnc2)C1	846236983	NPLPDEFYNWAYBP-KRWDZBQOSA-N	296.370	2.698	0	50	CFAA	
Oc1cc(Br)cc(Br)c1	14989333	PZFMWYNHJFZBPO-UHFFFAOYSA-N	251.905	2.917	0	50	CFAA	in-vitro
Cc1noc(C(C)C)c1C(=O)N[C@@H](C)c1cccnc1	248056470	YQWDRLIHNVTAIJ-JTQLQIEISA-N	273.336	2.992	0	50	CFAA	
COC(=O)Nc1cccc(N[C@@H]2COC(C)(C)C2)c1	396794035	CSRALNQFSYOHMX-LBPRGKRZSA-N	264.325	2.844	0	50	CFAA	
CC(C)[C@H]1C[C@@H](C(=O)Nc2ccc3c[nH]nc3c2)CCO1	929799258	OOMXVWCEMJPDHW-XHDPSFHLSA-N	287.363	2.953	0	50	CFAA	
Cc1oc2c(c1C(=O)O)CN(Cc1cccc(F)c1)CC2	1908500309	YBRDGQBVNACZHK-UHFFFAOYSA-N	289.306	2.984	0	50	CFAA	
Cc1nc2ccc(NC(=O)c3ccccn3)cc2[nH]1	44890157	AZSMSDQQRNBSEB-UHFFFAOYSA-N	252.277	2.519	0	50	CFAA	
c1ccc2sc(CN=c3[nH]cnc4[nH]ccc34)nc2c1	339242197	ZTQGLCZVERINFR-UHFFFAOYSA-N	281.344	2.602	0	50	CFAA	
c1cn([C@@H]2CCOC3(CCOCC3)C2)c(C2CC2)n1	704133969	XHGQXNAKUAMSMH-CYBMUJFWSA-N	262.353	2.661	0	50	CFAA	
NCC1CC(CC(=O)N2CC[C@@H](c3ccccc3F)C2)C1	2325797714	NWUBEUCEIQNQIU-JXQTWKCFSA-N	290.382	2.517	0	50	CFAA	
COc1ccc(-c2cc(CN)ccc2C)cc1CC(=O)O	2325874442	MYWOLFAXQAFJTH-UHFFFAOYSA-N	285.343	2.756	0	50	CFAA	
CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O	82736	JBPSIUJQSLGDHC-UHFFFAOYSA-N	289.312	2.901	0	50	CFAA	
O=Cc1cn(CC(=O)N2CCCCCC2)c2ccccc12	107416	UMAXGKQIHUWZFH-UHFFFAOYSA-N	284.359	2.856	0	50	CFAA	
CSc1nc(C)c(Oc2ccccc2)c(=O)n1C	182379	AMCQWZMWCVFVQW-UHFFFAOYSA-N	262.334	2.603	0	50	CFAA	
COc1ccc(-c2sc(C(=O)O)cc2CC(=O)O)cc1	188868	JCNKJKDKOJSWIP-UHFFFAOYSA-N	292.312	2.749	0	50	CFAA	
O=C(O)c1ccc(N2Cc3ccccc3C2)cc1O	262045	DFOUMKWDEKEKKG-UHFFFAOYSA-N	255.273	2.611	0	50	CFAA	
Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1	565894	FHBGYUCZKLYTOX-UHFFFAOYSA-N	255.273	2.976	0	50	CFAA	
Cc1cnc(CN(C)Cc2cccc3ncsc23)[nH]1	2356145852	LCGDEEMRAXSKFT-UHFFFAOYSA-N	272.377	2.960	0	50	CFAA	
COC[C@@H](C)NC(=O)C(c1ccccc1)c1ccccc1	2770202	QHIBDDSRQPGLSD-CQSZACIVSA-N	283.371	2.970	0	50	CFAA	
CC[C@H](C)NC(=O)C(=O)Nc1ccc(C)c(Cl)c1	2846576	VIZJGYNCVNVGEW-VIFPVBQESA-N	268.744	2.502	0	50	CFAA	
O=C(O)C(CCCCCCCCCCCO)C(=O)O	4023216	NYTODYIISRPSAO-UHFFFAOYSA-N	274.357	2.665	0	50	CFAA	biogenic
OC1=NC[C@@H](CN2CCc3[nH]c4ccc(F)cc4c3C2)C1	328599699	SXAZPONSDOEGBQ-JTQLQIEISA-N	287.338	2.642	0	50	CFAA	
Nc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1	6659421	PFSPJLIJASGYME-OAHLLOKOSA-N	266.344	2.899	0	50	CFAA	
CCCNC(=O)Nc1nc2ccc(OC)cc2s1	6702557	HQFZYRCVNYAHHD-UHFFFAOYSA-N	265.338	2.836	0	50	CFAA	
CC(C)Oc1cccc(C(=O)Nc2ccc(C(N)=O)cc2)c1	6730050	GMZBNOOMYJTVPU-UHFFFAOYSA-N	298.342	2.825	0	50	CFAA	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21	6882699	POJYGQHOQQDGQZ-GMTAPVOTSA-N	269.341	2.639	0	50	CFAA	
Fc1ccc([C@@H]2OCC[C@H]2N[C@H]2CCSC2)cc1F	110708318	FGBOGUBBDCVFKJ-GDLCADMTSA-N	285.359	2.890	0	50	CFAA	
C[C@@H]1CC[C@H]2[C@@H](CCCN2C(=O)c2cnsn2)C1	229460702	CAPQOFROTUKBMO-SCVCMEIPSA-N	265.382	2.579	0	50	CFAA	
O=C(c1ncoc1C1CC1)N1CCC[C@@H]1c1cccnc1	328717350	UNJSJVVJLYBCRH-CYBMUJFWSA-N	283.331	2.924	0	50	CFAA	
O=C(Cc1cc(F)c(F)cc1F)Nc1ccncc1F	123211013	WMVDUBGXMRPIBX-UHFFFAOYSA-N	284.212	2.819	0	50	CFAA	
Cn1nc2ccc(Br)cc2c1C(C)(C)O	308807087	AJZJKPUCLBSWRO-UHFFFAOYSA-N	269.142	2.563	0	50	CFAA	
COc1ccc(C(=O)CN2CCc3ccccc3C2)cc1	34981424	TUESJANFNIFTJV-UHFFFAOYSA-N	281.355	2.936	0	50	CFAA	
CC[C@H]1OC[C@@]2(COC(C)=O)C[C@H]1C(C)=C[C@H]2C	504706726	BPXWTOJCYFGBKR-BEAPCOKYSA-N	252.354	2.947	0	50	CFAA	biogenic
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccncc2)c1	1403941	WIDLXWYTPRFWOT-UHFFFAOYSA-N	299.374	2.959	0	50	CFAA	
Cc1cccc(C2=N/C(=C\c3cccnc3)C(=O)O2)c1	4714067	QQRJBDZONBKMBD-ZROIWOOFSA-N	264.284	2.735	0	50	CFAA	
Cc1ccc2cc(C(=O)N3CCCC[C@H]3CN)c(C)nc2c1	237887964	UWHLQSGKWLIRON-HNNXBMFYSA-N	297.402	2.805	0	50	CFAA	
CCO[C@H]1C[C@@H](NC(=O)c2ccc(COC(C)C)cc2)C1	457861475	QGWSKSUHGKUONK-IYBDPMFKSA-N	291.391	2.909	0	50	CFAA	
O=c1nc2n3ccc(-c4ccncc4)cc3ccc-2s1	137387288	SVMZZGXZDQKMJW-UHFFFAOYSA-N	279.324	2.923	0	50	CFAA	
Cc1cccc(OC2CN(C(=O)N[C@@H](C)C(C)C)C2)c1	426511640	IUVSHSUJYGDHPT-ZDUSSCGKSA-N	276.380	2.812	0	50	CFAA	
COC(=O)c1cc(Br)c2occc2c1	146836458	QQFMMIJEJMQKOY-UHFFFAOYSA-N	255.067	2.982	0	50	CFAA	
O=C(N=c1cc[nH]cc1)NC1(Cc2ccccc2)CCC1	536621220	QTYQUUFTEXUKIQ-UHFFFAOYSA-N	281.359	2.790	0	50	CFAA	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)C[C@@H]1C=CCC1	237651595	KDEOOXQXOLUSPL-HIFRSBDPSA-N	287.359	2.983	0	50	CFAA	
CCOC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCc1ccccc1	96024978	HHLVBYDRFDRWTE-KGLIPLIRSA-N	291.347	2.645	0	50	CFAA	
CN(C)[C@H]1CCCN(Cc2ccc(-n3cccn3)cc2)CC1	97655504	XVISUGFYYLUPHG-KRWDZBQOSA-N	298.434	2.788	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2cccc(-n3cnnc3)c2)cc1	96164542	FAOZJPKHISYXBV-UHFFFAOYSA-N	292.342	2.636	0	50	CFAA	
c1ccc2c(c1)CCS[C@H]2c1nnc([C@@H]2CCOC2)o1	299745988	UNNBWCQLZOFFCA-DGCLKSJQSA-N	288.372	2.952	0	50	CFAA	
Cc1ccccc1CC1(N[C@H](C)Cn2cccn2)CC1	534669418	QSBBMMGOVGKZLM-OAHLLOKOSA-N	269.392	2.945	0	50	CFAA	
CC[C@H](NC(=O)Cc1c(C)n[nH]c1C)c1ccc(C)cn1	299759143	PIWKLISTLFXZLR-AWEZNQCLSA-N	286.379	2.540	0	50	CFAA	
CC[C@@H]1CCC(=O)C[C@@H]1n1cc(Br)cn1	725361318	MULLZTXPRLEIFI-KCJUWKMLSA-N	271.158	2.966	0	50	CFAA	
COCC1(Cn2cnc3cccc(F)c3c2=O)CCCC1	584894202	JYNSRYQVUSDCGU-UHFFFAOYSA-N	290.338	2.742	0	50	CFAA	
CC[C@@H](OC)C(=O)NC1(CN2CCCCC2)CCCCC1	584892811	UTDPEKGBSGQKLC-OAHLLOKOSA-N	296.455	2.716	0	50	CFAA	
CC(=O)Nc1ccc(-c2ccc([S@](=O)O)cc2)cc1	675060292	VKVSUYACOFVXCX-UHFFFAOYSA-N	275.329	2.893	0	50	CFAA	
C[C@@H]1c2cccn2CCN1Cc1ccc(N(C)C)nc1	678121393	JIWZUMHXYGCNRT-CYBMUJFWSA-N	270.380	2.526	0	50	CFAA	
CC[C@H](C)[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C	686785239	BKKULSTWNATGQI-ZANVPECISA-N	259.346	2.791	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)O)CCC1(F)F	1554770516	OWWIJIWLMHEECC-DTWKUNHWSA-N	293.310	2.790	0	50	CFAA	
C[C@H]1CC(=O)CC[C@H]1c1nc(-c2cccc(O)c2)no1	1875263373	DKVNIRBVZFQCKO-TVQRCGJNSA-N	272.304	2.915	0	50	CFAA	
CSCC1CCN(CCn2cc(Cl)cn2)CC1	244899705	ZOMSFFAJNWSSHC-UHFFFAOYSA-N	273.833	2.612	0	50	CFAA	
CNc1nc(CN(C)CC[C@@H](O)c2ccccc2)cs1	244882539	XTRGRBRDKIJZTM-CQSZACIVSA-N	291.420	2.740	0	50	CFAA	
Cc1ccc(F)cc1CN1CC[C@@H](CN(C)C)C1	170593007	JELLUJGBHPEFPV-ZDUSSCGKSA-N	250.361	2.518	0	50	CFAA	
CC1=CC[C@H]2CN(C(=O)CSc3ccncc3)C[C@H]2C1	1074567818	DRZLTOQWHRIDNI-UONOGXRCSA-N	288.416	2.988	0	50	CFAA	
Cc1cccnc1N(C)C(=O)c1cncnc1C(C)C	279412091	JZNWNEXBNSNOOV-UHFFFAOYSA-N	270.336	2.580	0	50	CFAA	
Cn1c(NC(=O)C2C(C)(C)C2(C)C)nc2cccnc21	408160711	WBVFFIQDRCHJHB-UHFFFAOYSA-N	272.352	2.589	0	50	CFAA	
CC(C)Cc1ccc(CC(=O)N2CC[C@@H](N)C[C@H]2C)cc1	408519129	AUEVANPMWBAIHY-RHSMWYFYSA-N	288.435	2.766	0	50	CFAA	
CC(C)(C)C1CC(C(=O)NS(=O)(=O)c2ccccc2)C1	408503369	SHFOHGKAJLUDNU-UHFFFAOYSA-N	295.404	2.564	0	50	CFAA	
C/C(=C\c1ccccc1Cl)C(=O)N1CCC[C@@H]1CO	188339923	DUKKAYNIYVFAOK-YGNAEDSMSA-N	279.767	2.727	0	50	CFAA	
CC(C)(C)[C@H](N)c1nc(Cn2cnc3ccccc32)no1	414636393	AHIOYUYIGCTYFE-CYBMUJFWSA-N	285.351	2.514	0	50	CFAA	
Cc1nc(N[C@H](C)[C@H]2CCOC2)ccc1Br	225815544	PXJDAMNCHUCQKE-SCZZXKLOSA-N	285.185	2.989	0	50	CFAA	
O=C1CN(C2CCCC2)C(=O)N1c1cc(F)cc(F)c1	192413619	AJTPGABMLYLLQE-UHFFFAOYSA-N	280.274	2.676	0	50	CFAA	
c1ccc2c(CN3CCSC[C@H]3C3CC3)n[nH]c2c1	648752550	YVIALBFCLDCTIT-HNNXBMFYSA-N	273.405	2.890	0	50	CFAA	
Cc1noc(C)c1N(C)Cc1cc(C(=O)O)c(C)o1	652416073	CTDZCAMUHQCRTJ-UHFFFAOYSA-N	264.281	2.527	0	50	CFAA	
COc1cc(CC(=O)N2CCc3ccc(C)cc32)ccn1	667581848	MQGWBSISLWYYQD-UHFFFAOYSA-N	282.343	2.530	0	50	CFAA	
Cc1cccc([C@H]2CCN(c3nc(C(=O)O)co3)C2)c1	578654727	DUTJHUZIPRNFRU-LBPRGKRZSA-N	272.304	2.675	0	50	CFAA	
Oc1nncn1C1CCN(Cc2ccc(Cl)s2)CC1	582554299	IXFJWIIOBKNJOO-UHFFFAOYSA-N	298.799	2.536	0	50	CFAA	
CN(Cc1cccc2cnccc12)c1ncnc2n[nH]cc12	1529103654	GIEGAJXDTMIVFD-UHFFFAOYSA-N	290.330	2.538	0	50	CFAA	
Cc1cc2c(cn1)CN(C(=O)c1cc(C(C)C)on1)C2	1857672688	JXVGRAYSMAMNIY-UHFFFAOYSA-N	271.320	2.657	0	50	CFAA	
CCCCCOCC(=O)Nc1n[nH]c(C(C)C)c1C	585089953	QBDMVSTZRZISGA-UHFFFAOYSA-N	267.373	2.987	0	50	CFAA	
C[C@H](CC(=O)N(C)[C@H](C)CCO)Cc1cccc(F)c1	585090536	GTUIALOWTFCPBO-QWHCGFSZSA-N	281.371	2.624	0	50	CFAA	
COc1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1	5020196	POEBMTFYTVUILJ-UHFFFAOYSA-N	281.315	2.502	0	50	CFAA	
O=c1ccc(-c2ccccc2)nn1Cc1ccccc1	5388146	LWDNUMJAXHNKAZ-UHFFFAOYSA-N	262.312	2.959	0	50	CFAA	
Cc1ccc(CC(=O)N2CC(=O)Nc3ccccc32)cc1C	11025824	KBGBQBBJFKDDKB-UHFFFAOYSA-N	294.354	2.831	0	50	CFAA	
CCCCC(=O)NCc1nc(-c2ccccc2)no1	13495479	RLPFUXVBYCBVPY-UHFFFAOYSA-N	259.309	2.543	0	50	CFAA	
CCOc1cc(N)c(Br)nc1Br	15021184	JBYDYHKAHAUMOL-UHFFFAOYSA-N	295.962	2.588	0	50	CFAA	
c1ccc(COC[C@H]2CN(Cc3ccccc3)CCN2)cc1	19851325	RDGPQHCJHZWORQ-LJQANCHMSA-N	296.414	2.677	0	50	CFAA	
COc1cc(NC(=O)OC(C)(C)C)c(C(=O)O)cc1OC	2582936	ZXNOFBMUVBIGOE-UHFFFAOYSA-N	297.307	2.749	0	50	CFAA	in-vitro
O=C(CC1=CCCCC1)N[C@H](C(=O)O)c1ccccc1F	678991163	XUSZJFSYWAXIPH-HNNXBMFYSA-N	291.322	2.958	0	50	CFAA	
Cc1ccc(N(Cc2ccccc2)C(=O)[C@H](C)N)cc1	151360276	DLWBAALIMGILFL-AWEZNQCLSA-N	268.360	2.875	0	50	CFAA	
Cn1cccc1[C@@H]1CCCCCN1C(=O)c1ncccc1O	153528289	IOYKBWBDOCJERV-AWEZNQCLSA-N	299.374	2.883	0	50	CFAA	
CC1(C)CC[C@@H](N2CCN(c3ccccc3)C(=O)C2)C1	1258604456	DPVCXZVLNCYOSC-OAHLLOKOSA-N	272.392	2.914	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1Cl)NC[C@@H]1CCCO1	6402309	YRDCQEZBRRKQNE-NSHDSACASA-N	288.174	2.831	0	50	CFAA	
O=C(NCCCN1CCCCC1)Nc1ccccc1	13676517	MBQUMICBAWFROY-UHFFFAOYSA-N	261.369	2.684	0	50	CFAA	
Cc1cc(CN)cc(NC(=O)C[C@@H]2CSCCS2)c1	837306361	GBXATMPOWILQHD-CYBMUJFWSA-N	296.461	2.631	0	50	CFAA	
O=C(c1cc2ccc(Cl)c(F)c2[nH]1)N1CCC1	2325766316	YJVQIIYCIHNVQL-UHFFFAOYSA-N	252.676	2.806	0	50	CFAA	
CN(C)[C@H](CNCc1ccn(C2CC2)n1)c1ccsc1	2325808036	WIGVOTJEQWQXNT-OAHLLOKOSA-N	290.436	2.672	0	50	CFAA	
C[C@@H]1CC[C@H]2CN=C(NC[C@]3(C)C[C@H]4CC[C@H]3C4)N2C1	2325863546	NOAZYSYNMFGLTJ-MDLJMBGESA-N	275.440	2.872	0	50	CFAA	
COc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	270256	FOKQSVSZARACAU-UHFFFAOYSA-N	289.784	2.523	0	50	CFAA	
CCCn1c(SCC(=O)O)nc2ccccc21	318273	QNUNXDXYRUQOLI-UHFFFAOYSA-N	250.323	2.623	0	50	CFAA	
CC1(C)C[C@@H]1c1nnc2n1Cc1ccccc1CC2	2356139895	LRUGKWVCOCQXEB-CYBMUJFWSA-N	253.349	2.939	0	50	CFAA	
CC[C@]1(O)CCC[C@H]2CN(c3nnc(C4CCC4)o3)C[C@H]21	2356168564	IXWHCJJWYDFCLN-ZENOOKHLSA-N	291.395	2.715	0	50	CFAA	
C[C@H]1CCc2c(sc3[nH]c(=S)[nH]c(=O)c23)C1	4626240	YKCFHYYFCDDLKE-YFKPBYRVSA-N	252.364	2.772	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc(C)cn2)[C@@H](C(=O)O)C1	6714944	FXHQIHBPOVUUHF-OLZOCXBDSA-N	288.347	2.776	0	50	CFAA	
Cn1nnnc1SCc1cccc(C(F)(F)F)c1	6725784	AQWBUNHYCQFHEJ-UHFFFAOYSA-N	274.271	2.521	0	50	CFAA	
CC[C@@](C)(CO)NC(=O)c1ccc(Cl)c(C)c1	136266423	YONFXWPAYBBWLT-ZDUSSCGKSA-N	255.745	2.539	0	50	CFAA	
CCCOc1ccccc1OCCCN1CCOCC1	20653510	VHKLLVUODQBPOW-UHFFFAOYSA-N	279.380	2.577	0	50	CFAA	
C[C@@H](c1ccc(Br)cc1)N1CCN(C)CC1	112406319	VIGFOTSACNBRLA-NSHDSACASA-N	283.213	2.758	0	50	CFAA	
C[C@](O)(CN[C@H]1CCCC[C@H]1CCCO)c1ccsc1	863984257	PMCMFKSPSZRXEJ-BPUTZDHNSA-N	297.464	2.877	0	50	CFAA	
CCc1cn([C@@H](C)C(=O)N(C)C)nc1-c1ccccc1	60202907	NAZBTJOXLOITFB-LBPRGKRZSA-N	271.364	2.762	0	50	CFAA	
CCC[C@H](C)c1nccn1CCCN1CCOCC1	67847786	ZOOZYSXICLOXBO-AWEZNQCLSA-N	265.401	2.509	0	50	CFAA	
O=C(O)Cc1c[nH]c2ccc(Br)cc12	404314	WTFGHMZUJMRWBK-UHFFFAOYSA-N	254.083	2.558	0	50	CFAA	biogenic,in-vitro
O=c1[nH]nc(CCc2ccccc2)n1Cc1ccccc1F	67856826	IKFYWKWDSGCLSR-UHFFFAOYSA-N	297.333	2.544	0	50	CFAA	
O=C1C[C@H](c2ccccc2)c2c(O)cc(O)cc2O1	1387365	RRWANTVEMKYDHW-LLVKDONJSA-N	256.257	2.539	0	50	CFAA	
CC(C)c1ncc(CN2CCc3[nH]nc(C4CC4)c3C2)cn1	215387024	JBZTWEWYLRDHHE-UHFFFAOYSA-N	297.406	2.759	0	50	CFAA	
CC(=O)c1c[nH]c(C(=O)N2CC=C(c3ccccc3F)C2)c1	334295341	WGNLGQCNXJOXHY-UHFFFAOYSA-N	298.317	2.896	0	50	CFAA	
CC1(C)CN(C(=O)[C@](C)(N)C2CC2)C[C@H]1c1ccccc1	253425569	QXUIZLZCKJTVEV-MAUKXSAKSA-N	286.419	2.766	0	50	CFAA	
CC[C@H](C(=O)N1CCC(c2ccncc2)CC1)n1cccn1	71745797	ZLZZPKQDDQWDHN-MRXNPFEDSA-N	298.390	2.635	0	50	CFAA	
CC(C)CCN[C@@H](C(=O)O)c1c[nH]c2ccccc12	36047646	CSSNEFYHYSDKOT-CQSZACIVSA-N	260.337	2.929	0	50	CFAA	biogenic
C[C@@H]1CCC[C@H](C(=O)NCc2ccnc(-n3ccnc3)c2)C1	155424920	OLHSNHGSBFASED-HIFRSBDPSA-N	298.390	2.710	0	50	CFAA	
O=C(c1ccco1)N1CCCN(c2ccc(F)cc2)CC1	77386708	LLWLOKSSVBKWGA-UHFFFAOYSA-N	288.322	2.771	0	50	CFAA	
O=S(=O)(C1CC1)N1CCCC[C@@H]1c1ccc(F)cc1	72163639	AKCXEKQDVITLRU-CQSZACIVSA-N	283.368	2.845	0	50	CFAA	
COC[C@@H](Nc1cc(C)nc2cc(C)nn12)c1ccccn1	72475626	RCRHCZCJLZTJRC-CQSZACIVSA-N	297.362	2.541	0	50	CFAA	
C[C@H]1C[C@@H](CO)CCN1Cc1cc(-c2ccccc2)on1	288567069	AXSQPVCOUUYHFC-KBPBESRZSA-N	286.375	2.934	0	50	CFAA	
CC1CCN(c2ccc(S(=O)(=O)C(C)C)c(N)c2)CC1	86016333	LKPHAMMVGJXQEN-UHFFFAOYSA-N	296.436	2.687	0	50	CFAA	
Nc1cccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)c1	194274024	XROPILSBKSHZTC-UHFFFAOYSA-N	295.342	2.870	0	50	CFAA	
CCC[C@H](C(=O)N1CCC(C)(C(=O)O)CC1)n1cccc1	426621730	NSGACCUJTDYFHJ-CYBMUJFWSA-N	292.379	2.543	0	50	CFAA	
Cc1ccccc1-c1ccccc1-c1ncnn1CCO	91433727	PZCCKPHFDWFQGE-UHFFFAOYSA-N	279.343	2.913	0	50	CFAA	
COC(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)CC2	238412647	IKPGWNRQDCAQCI-UHFFFAOYSA-N	291.347	2.766	0	50	CFAA	
COCC[C@]1(O)CCN(C(=O)C2CCCCCC2)C[C@H]1C	91858600	MPURZGRUOMCPGT-RHSMWYFYSA-N	297.439	2.593	0	50	CFAA	
O=C(c1ccc2c(c1)[nH]c(=O)n2C1CCCC1)N1CCCC1	299647568	WRHBEFDNAHAVEG-UHFFFAOYSA-N	299.374	2.681	0	50	CFAA	
C[C@H](NC(N)=O)c1noc([C@@H]2CC[C@H]3CCCC[C@@H]3C2)n1	253430145	JUXXWMKDJYCJRF-IRCOFANPSA-N	292.383	2.873	0	50	CFAA	
COc1ccc(C2CCN(CCCC(=O)O)CC2)cc1	299753617	YUMWEFJTXNSSTN-UHFFFAOYSA-N	277.364	2.739	0	50	CFAA	
C1[C@]23[C@H]4[C@H]5[C@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@@H]%11[C@@H]%12[C@H]%10[C@@H]8[C@@H]6[C@H]%12[C@H]5[C@H]%112)[C@]13[C@@H]9[C@@H]74	257358015	RGNFTHUHPFDOKG-PEDYGYAPSA-N	272.391	2.604	0	50	CFAA	
CC[C@H]1CCCC[C@@H]1OCC(=O)NCc1cncc(C)c1	185301025	KLJCITYXCIFVMU-HOTGVXAUSA-N	290.407	2.992	0	50	CFAA	
CC(C)CC(C)(C)NC(=O)NC[C@@H](O)c1cccc(O)c1	584886235	OEMDYQZEDODLDP-CQSZACIVSA-N	294.395	2.550	0	50	CFAA	
CC[C@@H](NC(=O)c1cc[nH]c1C)c1cccc(C)n1	584898757	LPWZQBNLZGSAJQ-CYBMUJFWSA-N	257.337	2.908	0	50	CFAA	
Cc1nc([C@@H](C)NC(=O)c2c(Cl)c(C)nn2C)cs1	584902091	SYACCXPIYOXGLT-ZCFIWIBFSA-N	298.799	2.638	0	50	CFAA	
Cc1ccccc1Cn1ncnc1C[C@@H]1CCCOC1	670457432	PCOSMNZBCNOMCE-AWEZNQCLSA-N	271.364	2.604	0	50	CFAA	
C[C@H]1C[C@H]([C@@H]2CC[C@H](C(F)(F)F)NC2)C[C@@H](C)N1	757215505	VNWPWQXZILJDAA-IYKVGLELSA-N	264.335	2.694	0	50	CFAA	
O=C(O)COc1ccc(-c2ccc(CO)cc2)cc1Cl	1875329225	LDQXELBYQFTUCB-UHFFFAOYSA-N	292.718	2.963	0	50	CFAA	
O=C1CN(C(=O)Oc2ccccc2)c2ccccc2N1	15859055	XUFACQMZVUZSFA-UHFFFAOYSA-N	268.272	2.644	0	50	CFAA	
O=C(C1CCC1)N1CCCN(C[C@H]2CC=CCC2)CC1	1201418787	SAFBKLGCAIYTNR-HNNXBMFYSA-N	276.424	2.677	0	50	CFAA	
CCCc1csc(NC(=O)N2CCOC3(CCC3)C2)n1	170066129	BCPAOKLTVCHBGS-UHFFFAOYSA-N	295.408	2.882	0	50	CFAA	
CC(C)c1nc(CNC(=O)CCc2ccncc2)cs1	584906754	HUHMZMDAPBYVCM-UHFFFAOYSA-N	289.404	2.911	0	50	CFAA	
O=C(CNC(=O)c1c(F)ccc(F)c1F)c1cccs1	170599359	NDLYHQNQWSKLIR-UHFFFAOYSA-N	299.273	2.778	0	50	CFAA	
COC(=O)c1cc(CNc2cc(C)ccn2)ccc1OC	170663923	WPCVWCNKZZZWSL-UHFFFAOYSA-N	286.331	2.797	0	50	CFAA	
Cc1nc(C(=O)N[C@H]2CC[C@@H](c3ccc(F)cc3)C2)c[nH]1	280707497	XFEAIOBBNHYJDL-OCCSQVGLSA-N	287.338	2.923	0	50	CFAA	
Cc1nccn1Cc1cnc(SC(F)(F)F)n1C	585119090	QGRAYXCHTCUYKF-UHFFFAOYSA-N	276.287	2.585	0	50	CFAA	
CSC[C@](C)(O)CN[C@@H]1CCC[C@@H](C(F)(F)F)C1	218961067	KDYXRDHZUAGFJL-GMTAPVOTSA-N	285.375	2.811	0	50	CFAA	
Cc1c(F)cccc1-c1ccc(CN[C@@H](C)CO)o1	225421730	KPLBBEQDSKGYOQ-JTQLQIEISA-N	263.312	2.865	0	50	CFAA	
C[C@@H](O)CN(Cc1ccco1)Cc1cccs1	192961831	RKAWZUAYENXBAO-LLVKDONJSA-N	251.351	2.724	0	50	CFAA	
Cc1ccc(-c2nnc([C@@H]3CNCC34CCOCC4)o2)cc1	582469076	SOSPQGQODNFIQF-AWEZNQCLSA-N	299.374	2.529	0	50	CFAA	
COc1cc(CN(C)C[C@@H](C)CN2CCCC2)ccc1F	1506396228	BEPSRSZSQLJGGD-CQSZACIVSA-N	294.414	2.998	0	50	CFAA	
Cc1cc(N2CC(O)C2)c2ccc(C(F)(F)F)cc2n1	1704330924	IFGTZVGZNICDIU-UHFFFAOYSA-N	282.265	2.743	0	50	CFAA	
O=C(O)c1cccnc1N1CC[C@H](CC(F)(F)F)C1	647453528	KMFWAHICAWWTBR-MRVPVSSYSA-N	274.242	2.559	0	50	CFAA	
S=c1nc(N2CCCCC2)ncn1-c1ccccc1	1740816535	JSDBHPRFEUTVHD-UHFFFAOYSA-N	272.377	2.987	0	50	CFAA	
Cc1cc(C)n(C(=O)Cc2cn3cc(Cl)ccc3n2)n1	1775973327	QBUFCKVVQLTIMO-UHFFFAOYSA-N	288.738	2.684	0	50	CFAA	
Cc1cc(Br)cc2c1OC(=O)C[C@H]2CC(=O)O	1776111337	PTEXOGBWLGJECC-SSDOTTSWSA-N	299.120	2.625	0	50	CFAA	
CN1C[C@@H](CN2CCC3(CCCCCC3)C2)CCC1=O	1775979190	GPKHXORDYGRGAU-HNNXBMFYSA-N	278.440	2.901	0	50	CFAA	
Cc1cc(C=Cc2nc3cnccc3c(=O)[nH]2)ccc1F	1857528924	CBJXMHFAMCJMMM-UHFFFAOYSA-N	281.290	2.936	0	50	CFAA	
COc1cc(F)ccc1-c1nccn1[C@H]1CCCNC1	1875250017	ROWZOYCFTSVLHI-LBPRGKRZSA-N	275.327	2.622	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2O[C@H](C)C[C@H]2C)cc2n[nH]cc12	407970445	ZXBQRJXHIGMVPC-GPCCPHFNSA-N	273.336	2.623	0	50	CFAA	
C[C@H](N)[C@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1	237435051	HQVQJLBWVFCUFF-YOEHRIQHSA-N	296.414	2.968	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](Cc2ccccc2)C1	143457182	URJKJIHCHLRYJJ-GJZGRUSLSA-N	291.391	2.847	0	50	CFAA	in-vitro
c1ccc([C@H]2C[C@@H]2c2nc(C3CCOCC3)n[nH]2)cc1	253595819	JHSRINRZDCJLIX-KGLIPLIRSA-N	269.348	2.970	0	50	CFAA	
Cc1cc(N2CCC(Oc3ncccc3C)CC2)nc(C)n1	374006884	YHHSLPABGYTGGT-UHFFFAOYSA-N	298.390	2.845	0	50	CFAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)[C@H]2CC2(C)C)c1	263175661	GOLRSHDOVOKFNI-BXKDBHETSA-N	261.321	2.859	0	50	CFAA	
CCn1nc(C(=O)N(C)c2ccnc(C)c2)cc1C1CC1	904286696	MFJGERQUNYPMJZ-UHFFFAOYSA-N	284.363	2.760	0	50	CFAA	
CN(CCNC(=O)c1ccccc1)c1ccccc1	13670980	JDHYRQGWHRLBAQ-UHFFFAOYSA-N	254.333	2.553	0	50	CFAA	
CN(CCCCO)C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F	242048181	VTMYVHNTBJCFRL-GHMZBOCLSA-N	281.318	2.586	0	50	CFAA	
CCCO[C@@H]1CCCN(C[C@@](C)(O)C(F)(F)F)CC1	242156015	WVBLTBAGBRACKT-VXGBXAGGSA-N	283.334	2.581	0	50	CFAA	
Cc1ccc(F)c([C@@H]2NCCc3[nH]cnc32)c1Cl	67772412	NBRCJDBUUUPDKI-ZDUSSCGKSA-N	265.719	2.746	0	50	CFAA	
O=C(O)c1sccc1CN1CC[C@@H](C2CCOCC2)C1	566361580	IUESWNFQEWMRGK-GFCCVEGCSA-N	295.404	2.695	0	50	CFAA	
Cc1ncc(CN(Cc2ccccc2)[C@H](CO)C2CC2)n1C	667988997	ZRDBNZCAEXQIHT-GOSISDBHSA-N	299.418	2.502	0	50	CFAA	
Cc1cc(CN2CCC[C@H]2c2cccnc2)nc(C)n1	660138722	YLVMCWRZSDKHOK-INIZCTEOSA-N	268.364	2.826	0	50	CFAA	
Cc1ccc(-c2nc3c(=S)ncn4c3n2CC4)cc1	2050025180	YCOWCYXMPFINKW-UHFFFAOYSA-N	268.345	2.951	0	50	CFAA	
Cc1cccc([C@H](O)C(=O)N(C)Cc2ccccc2C)c1	2325779132	IMTJPZLDLRCVDD-KRWDZBQOSA-N	283.371	2.995	0	50	CFAA	
O=C(C1CCC(n2cccc2)CC1)N1CC2(CC2)CO1	2325781443	PHEQDPBMJGEJBI-UHFFFAOYSA-N	274.364	2.773	0	50	CFAA	
Cc1nc(CN2CC[C@H](C(=O)O)CC23CCC3)c(C)s1	2325788021	IEPATNPIZGCGOL-LBPRGKRZSA-N	294.420	2.979	0	50	CFAA	
CC[C@@H]1OCC[C@H]1C(=O)Nc1n[nH]cc1-c1ccccc1	889868452	HYMHIPFRQRGBOF-OCCSQVGLSA-N	285.347	2.830	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc3c(c2)OCO3)C1	30192	BKDDHYPPDCMCCD-GHMZBOCLSA-N	261.321	2.533	0	50	CFAA	
COC(=O)c1cc(Cl)c(C(=O)OC)cc1Cl	56970	RDDWGNUSHLFXED-UHFFFAOYSA-N	263.076	2.567	0	50	CFAA	
Cc1cccc(OCC(=O)Nc2cccc(O)c2)c1	77984	WEHUOWSUJYQQGN-UHFFFAOYSA-N	257.289	2.718	0	50	CFAA	
COc1ccc(C(=O)c2nc3ccccc3n2C)cc1OC	103901	IOUCPGAFGDHUDN-UHFFFAOYSA-N	296.326	2.822	0	50	CFAA	
Cc1cc(C(C)(C)C)cc(C)c1NS(C)(=O)=O	208994	CPAVOFUMUYMQNC-UHFFFAOYSA-N	255.383	2.972	0	50	CFAA	
Cc1ccc(NC(=S)NC(=O)c2cccs2)c(O)c1	456213	GQFYZFWIBGHVFV-UHFFFAOYSA-N	292.385	2.889	0	50	CFAA	
NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3	469454	RNEZSVRJTNFNAK-UHFFFAOYSA-N	299.355	2.726	0	50	CFAA	
CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1Cl	1074399	VQERASUWYBGDBR-LLVKDONJSA-N	283.755	2.648	0	50	CFAA	
CCc1c(C)sc(N)c1C(=O)N1CCCCC1	2558522	CCFJZLLSLUHEPL-UHFFFAOYSA-N	252.383	2.827	0	50	CFAA	
Cc1ccc(OC(=O)CCC(=O)NC(C)(C)C)cc1	2953605	MGPZQFAWUPDSOJ-UHFFFAOYSA-N	263.337	2.595	0	50	CFAA	
O=C(O)[C@H]1CC=C(Cl)C[C@@H]1C(=O)NCc1ccccc1	4197400	OHBWIMGUSXHAER-STQMWFEESA-N	293.750	2.536	0	50	CFAA	
CC(C)COc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	4841077	UMPDBXKPXOEDHB-KBPBESRZSA-N	291.391	2.971	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccccc1F	104275485	KXJNSCPKVVKJJK-DUBDDPSESA-N	271.291	2.527	0	50	CFAA	
Cc1ccnc(NCCn2cc([C@@H]3CC=CCC3)nn2)c1	67459594	AEGYQINWYKZGLO-CQSZACIVSA-N	283.379	2.917	0	50	CFAA	
Cc1c(I)cnc(Cl)c1F	21981920	VTFZEJNYBOMMQP-UHFFFAOYSA-N	271.460	2.787	0	50	CFAA	
CC[C@H](C)NC(=O)c1ccccc1S[C@@H](C)C(=O)O	236991777	LTBVGTXLEYRNCM-UWVGGRQHSA-N	281.377	2.780	0	50	CFAA	
COC(=O)c1ccc(COc2ccc(F)cc2F)o1	373444	IPYDJIIRBUKCCV-UHFFFAOYSA-N	268.215	2.923	0	50	CFAA	
O=C(O)[C@H]1CSC2(CCC(c3ccccc3)CC2)N1	5127325	QDANBNHEWQZATI-JVWICGRDSA-N	277.389	2.830	0	50	CFAA	
CCc1noc(C)c1-c1noc(CC2(COC)CC2)n1	351412468	MQPSMCOFONRFGJ-UHFFFAOYSA-N	277.324	2.565	0	50	CFAA	
FC(F)(F)c1nc2ccccc2n1C1CCNCC1	36261538	VNANKKHTFBNUCV-UHFFFAOYSA-N	269.270	2.980	0	50	CFAA	
Brc1ccc2c(c1)[C@]1(CCNC1)CC2	140268855	DGYBFRPXWSMKRM-LBPRGKRZSA-N	252.155	2.626	0	50	CFAA	
C[C@@]1(c2ccccc2)CCN(C(=O)NCc2cccnc2)C1	336179446	AKVNCAGXTFMIFR-GOSISDBHSA-N	295.386	2.955	0	50	CFAA	
CC1=CCN(Cc2cc(CN(C)C)cs2)CC1	216413213	XQIQQHGVWQIMFS-UHFFFAOYSA-N	250.411	2.962	0	50	CFAA	
Cc1cnc(CNc2cc(C(C)C)nc3ccnn23)cn1	72426435	BKBSGPCZTPTXSI-UHFFFAOYSA-N	282.351	2.563	0	50	CFAA	
CSCCCNC(=O)c1ccc(-c2ncccn2)cc1	426477391	MXLGGRFERLCTHZ-UHFFFAOYSA-N	287.388	2.627	0	50	CFAA	
Cc1ccc2nc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)cn2c1	91997109	MGUBCCFHIBTZRX-OKILXGFUSA-N	281.359	2.681	0	50	CFAA	
CN(C)[C@@H]1CCCN(Cc2cc(C(C)(C)C)[nH]n2)CC1	97831095	HGKKLKALTUHFHG-CQSZACIVSA-N	278.444	2.623	0	50	CFAA	
Cc1ccnc(NCc2ccc(N3CCO[C@@H](C)C3)nc2)c1	268315264	LECHJNCDFRJREW-AWEZNQCLSA-N	298.390	2.622	0	50	CFAA	
CCOC(=O)C1CC2(CCCN2C(=O)OC(C)(C)C)C1	95708221	ZPPOQRXOWKVNJV-UHFFFAOYSA-N	283.368	2.729	0	50	CFAA	
Cc1c(Cl)cc(C(=O)N2CC=C[C@@H]2CO)cc1Cl	95357914	UFJJUOPMSCLPKE-SNVBAGLBSA-N	286.158	2.675	0	50	CFAA	
O=C(C[C@H]1CCNC1)NCc1cccc(-c2ccccc2)c1	97757834	LHWWGMZNVBLZPJ-MRXNPFEDSA-N	294.398	2.969	0	50	CFAA	
CC(C)=CC[C@]1(CO)CCCN(C(=O)c2ccccn2)C1	92061651	TVXPVPVWPKXKOW-QGZVFWFLSA-N	288.391	2.653	0	50	CFAA	
Cn1nc(-c2ccccc2)cc1-c1nc([C@H]2CCOC2)no1	96148932	WCZIRYBTHSMXEE-LBPRGKRZSA-N	296.330	2.641	0	50	CFAA	
COc1ccccc1-c1nc(CN2CCOC2=O)c(C)o1	95517846	UEKIRDLYURPFSU-UHFFFAOYSA-N	288.303	2.611	0	50	CFAA	
O=C(COC[C@@H]1CCCCO1)NCc1cccc(Cl)c1	244873582	WSLKHTSKFUCDBW-AWEZNQCLSA-N	297.782	2.542	0	50	CFAA	
C[C@@H]1CN(C(=O)[C@H]2CCCOC2)[C@H]1c1ccccc1	253603822	NBPUECQBMORLHI-VHDGCEQUSA-N	259.349	2.633	0	50	CFAA	
Cc1cnn([C@H](C)CNC(=O)c2sccc2Cl)c1	534676266	VHOVQUROMOWGBO-SECBINFHSA-N	283.784	2.897	0	50	CFAA	
Cc1cnc([C@H](C)NC(=O)c2ccccc2N2CCCC2)[nH]1	534592620	HJKFCFVXMRDVNZ-ZDUSSCGKSA-N	298.390	2.809	0	50	CFAA	
Cc1cc(C(=O)N[C@@H](C)Cc2ccsc2)nc(C)n1	543470671	JUIJBZDFVMVHOY-VIFPVBQESA-N	275.377	2.516	0	50	CFAA	
Cc1nc([C@@H](C)N(C)C(=O)Nc2cnn(C)c2)c(C)s1	299789657	ZKROUPNVJXQMMR-MRVPVSSYSA-N	293.396	2.718	0	50	CFAA	
Cc1cncnc1C1CCN(C(=O)[C@H]2CC=CCC2)CC1	299790934	CXMZSONFBMIFSI-HNNXBMFYSA-N	285.391	2.847	0	50	CFAA	
CN(CCC(C)(C)O)C(=O)c1sccc1Cl	584901687	QIJPAZMTVJKFJU-UHFFFAOYSA-N	261.774	2.635	0	50	CFAA	
O=C1CCCN1c1cc(F)ccc1Br	65337173	YIGHXLOTIFUQBV-UHFFFAOYSA-N	258.090	2.715	0	50	CFAA	in-vitro
CN1CCC(OCCCN=c2cc[nH]c3ccccc23)CC1	584888661	UZEFHVQKLGZUSJ-UHFFFAOYSA-N	299.418	2.570	0	50	CFAA	
Cc1cc(NC(=O)[C@@]23C[C@@H](N)C[C@@H]2C3)ccc1Cl	872305174	UDGIRXYQQONCCR-BFVZDQMLSA-N	264.756	2.714	0	50	CFAA	
Cc1cc(C)c2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc2c1	1875283938	IVVNYKIKOJRAFU-UHFFFAOYSA-N	294.358	2.674	0	50	CFAA	
C[C@H]1CNCC[C@@H]1CNC(=O)NC1CCCCCCC1	1875274233	WVGNAOIDSYYHDD-UONOGXRCSA-N	281.444	2.644	0	50	CFAA	
CCc1c[nH]c2ncnc(N3Cc4c[nH]nc4C(C)(C)C3)c12	1875288008	JOTWXYUVPQIOJR-UHFFFAOYSA-N	296.378	2.541	0	50	CFAA	
CCC(CC)N(C)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	1875290718	ZXTOKOLYZKIRJF-VHSXEESVSA-N	279.384	2.693	0	50	CFAA	
CN(C(=O)c1nccn1C)[C@@H]1CCCc2ccccc21	952967958	DDMMWLHNTLQKSO-CQSZACIVSA-N	269.348	2.570	0	50	CFAA	
N[C@H](CC[C@@H](N)Cc1ccccc1)Cc1ccccc1	59153990	CTVQBUFULGSGGL-QZTJIDSGSA-N	268.404	2.907	0	50	CFAA	in-vitro
Cc1ccccc1CN1CCN(Cc2ccco2)CC1	19781703	XFNVQZVVUOSQML-UHFFFAOYSA-N	270.376	2.906	0	50	CFAA	
CCCCN(C)c1nc(C)nc(N(C)CCCC)n1	170598773	SVCHVPLDIJWURP-UHFFFAOYSA-N	265.405	2.653	0	50	CFAA	
COc1cc(OC)c2ncnc(N[C@H](C)C3CC3)c2c1	170613100	RFYMHBRDJOUWHD-SECBINFHSA-N	273.336	2.857	0	50	CFAA	
CO[C@H]1CCC[C@H](CC(=O)NCc2ccncc2C)C1	282020917	XHMCQBFPVPZLHG-ZFWWWQNUSA-N	276.380	2.602	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)N2CCC[C@H]2c2nc[nH]n2)CC(C)(C)C1	585131234	PLFIYYUXSSWVFO-UPJWGTAASA-N	290.411	2.931	0	50	CFAA	
CCn1cc(-c2nc(-c3ccc(C)c(OC)c3)no2)cn1	225591280	ONGIDKUYEZXOKS-UHFFFAOYSA-N	284.319	2.937	0	50	CFAA	
Cc1nn(C)c(NC(=O)C2CCOCC2)c1-c1ccccc1	1529169338	WGNUIXPMLLKDDW-UHFFFAOYSA-N	299.374	2.761	0	50	CFAA	
COc1nc(N[C@@H]2CCc3ccccc3C2)ncc1F	1704314133	PCYGNHOQQPINCU-GFCCVEGCSA-N	273.311	2.594	0	50	CFAA	
C[C@H](O)C[C@H]1CCCN1C(=O)c1ccc2cccc(O)c2c1	1615552176	SVSKXQBAWLDBND-SWLSCSKDSA-N	299.370	2.921	0	50	CFAA	
Cc1cc(-c2nnc3n2C[C@H](c2ccccc2)C3)on1	1775977072	FXFMBNQJOHNVTC-GFCCVEGCSA-N	266.304	2.581	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2C[C@@]2(C)C1	1772806631	ZNDBOVBMSKXOTO-NHYWBVRUSA-N	279.767	2.896	0	50	CFAA	
COc1cc(CCC(=O)N2CC=C[C@@H]2C(C)C)ccc1O	1772705618	YXDFKMSVEFXHKR-CQSZACIVSA-N	289.375	2.756	0	50	CFAA	
COc1ccc(C(=O)Nc2ccccc2)cc1NC(C)=O	12379576	OKKCSRAWVONYNE-UHFFFAOYSA-N	284.315	2.906	0	50	CFAA	
O=C(O)c1ccc(CNC(=O)C2CCCCC2)cc1	13091812	ZBFRSWLGCIVNLF-UHFFFAOYSA-N	261.321	2.581	0	50	CFAA	
CC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)C2CC2)C1	14979073	UZCWNSWLMPVRNG-HZPDHXFCSA-N	278.440	2.755	0	50	CFAA	
COC(=O)c1ccc(-c2nccn2C2CCOCC2)cc1	1857672674	JOKUOCDYYFBMQQ-UHFFFAOYSA-N	286.331	2.688	0	50	CFAA	
Cc1nc(-c2ccc([C@H]3CNC(=O)C3)cc2)ccc1F	1875243080	OZEHSOFTSXZFBE-CYBMUJFWSA-N	270.307	2.800	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)c1ccco1	267268621	ADCMGNILNMBOHV-ZBFHGGJFSA-N	298.386	2.920	0	50	CFAA	
CCc1nc(O)c(C(=O)N(CC(F)F)C(C)C)cc1C	934920404	PBLDQQNOLXAYTA-UHFFFAOYSA-N	286.322	2.774	0	50	CFAA	
Cc1cc(NC(=O)[C@@H]2CCCO2)ccc1Br	479600	CLDONYXSBPJESH-NSHDSACASA-N	284.153	2.875	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)N1CCCCCC1	12380381	PTNUSDLSCZDFEJ-LBPRGKRZSA-N	265.328	2.996	0	50	CFAA	
Cc1cc(N)nc(SC[C@H](C)C(F)(F)F)n1	309290372	QAWQNFVJLTXGJX-YFKPBYRVSA-N	251.277	2.658	0	50	CFAA	
Cn1cnc2cnc(-c3cc(F)cc4cccnc34)nc21	2100483852	SYVINUOSLVEQJG-UHFFFAOYSA-N	279.278	2.718	0	50	CFAA	
CC(F)(F)c1noc(CNc2ccc(F)cc2)n1	2325772354	FVDVLJIJCWLMKQ-UHFFFAOYSA-N	257.215	2.933	0	50	CFAA	
O=C(O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1	2325704365	UZXIJHSJEKWJHP-NQYKUJLISA-N	254.326	2.768	0	50	CFAA	
OC1CCN(Cc2c(Cl)cccc2Cl)CC1	41515	VQWMKKQXWVWCGH-UHFFFAOYSA-N	260.164	2.950	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)c1cccs1	123446	SNOSECPAXJCKAG-UHFFFAOYSA-N	271.345	2.597	0	50	CFAA	
O=C(Nc1c(Cl)cccc1Cl)N1CCOCC1	395463	STTNCJQFYDKVQO-UHFFFAOYSA-N	275.135	2.858	0	50	CFAA	
Cn1nc(-c2ccc(Cl)cc2)c(Cl)cc1=O	1529084	PCNKRULWWGCYNN-UHFFFAOYSA-N	255.104	2.754	0	50	CFAA	in-vitro
C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)c1ccccc1	437749	RLEBYZJBMZZXSZ-CJNGLKHVSA-N	269.344	2.881	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Cn1c(C)ccc1C	529049	FWBKSLLQVAUOCL-UHFFFAOYSA-N	286.331	2.530	0	50	CFAA	
COc1ccc(NC(=O)c2ccc(C)o2)c(OC)c1	2748733	PCPCDZCSOCAMDC-UHFFFAOYSA-N	261.277	2.858	0	50	CFAA	
CC[C@@H](C)c1ccccc1OCCNCCOC	3001235	VKRAULQXRWUECJ-CYBMUJFWSA-N	251.370	2.815	0	50	CFAA	
CCc1cnc(C)nc1NC[C@@H](C)n1nc(C)cc1C	65507093	JWQKMUREOKWLSH-GFCCVEGCSA-N	273.384	2.834	0	50	CFAA	
C[C@H]1CN(CCOc2ccc3c(c2)CCC3)C[C@H](C)O1	20653444	GMACMQQFZYBZSG-KBPBESRZSA-N	275.392	2.663	0	50	CFAA	
O=C(OC1CCN(c2ccc(Cl)cn2)CC1)C1CC1	117098906	ZGZDGIWBBJOWHQ-UHFFFAOYSA-N	280.755	2.657	0	50	CFAA	
COc1ccccc1NC(=O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	101151218	KJGYHSSEUUSQCB-DUBDDPSESA-N	257.333	2.926	0	50	CFAA	
Cc1ncc(CN2CCC[C@H]2c2cccnc2)cn1	346961149	DZRXSRFDANGXFU-HNNXBMFYSA-N	254.337	2.517	0	50	CFAA	
Cc1ccc(C2CC2)c(C(=O)NCc2cnn(C)c2C)c1	424754586	QJEVXRNKEIDZIA-UHFFFAOYSA-N	283.375	2.844	0	50	CFAA	
O=C(Nc1ccc(F)nc1)N1CCc2ccccc2CC1	125380351	VNIVHYSYPVVMLX-UHFFFAOYSA-N	285.322	2.853	0	50	CFAA	
CCC(CC)(CC)S(=O)(=O)Cc1nnc(C)s1	331148874	BGBKHDZLMZCING-UHFFFAOYSA-N	276.427	2.730	0	50	CFAA	
Cc1cc(NCc2cc(C(C)C)on2)nc(N(C)C)n1	65425326	ZFRYQKWRAPUROA-UHFFFAOYSA-N	275.356	2.575	0	50	CFAA	
Cc1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl	2555690	RGTMBPMKMXREPX-UHFFFAOYSA-N	272.091	2.581	0	50	CFAA	
CCOC(=O)[C@H]1S[C@H](c2ccccc2)SCC1=O	4105025	FQOYPXWOSSEWGZ-WCQYABFASA-N	282.386	2.666	0	50	CFAA	
CCc1nsc(N2CCCC[C@@H]2[C@@H]2CCC[C@H]2O)n1	450676796	FTLAHFVAOOSFHE-QJPTWQEYSA-N	281.425	2.620	0	50	CFAA	
CCOC(=O)c1ccc(OC)c(Br)c1	39951882	WIKBASVLVJDZNS-UHFFFAOYSA-N	259.099	2.634	0	50	CFAA	
CC[C@@H](N[C@@H](C)c1cccc(O)c1)c1noc(C)n1	252498184	QWGXUIBOQUJAEM-TVQRCGJNSA-N	261.325	2.886	0	50	CFAA	
CC[C@H](N[C@H](C)[C@@H]1CN(C)CCO1)c1ccccc1F	252571966	YOQVJUKLNKCWKT-KCXAZCMYSA-N	280.387	2.586	0	50	CFAA	
CCc1nc(C)cn1Cc1nc(COc2ccccc2)no1	71748308	UGAQVGFZPNHBGB-UHFFFAOYSA-N	298.346	2.764	0	50	CFAA	
CNC(=O)c1ccc(-c2c(OC)cccc2OC)cc1	32603467	QOPVHYJALNTQOO-UHFFFAOYSA-N	271.316	2.730	0	50	CFAA	
Nc1ncc(CN2CCOc3c(Cl)cccc32)s1	261997192	KXOAEWSQBUHJFM-UHFFFAOYSA-N	281.768	2.778	0	50	CFAA	
O=C(NCCCn1ccnc1)C1(c2ccccc2)CCCC1	71385490	DVVZPFPUJSJKFE-UHFFFAOYSA-N	297.402	2.901	0	50	CFAA	
CCc1nc(SCC(=O)O)c2c3c(sc2n1)CCC3	41090328	LOBRNAVAYZJFOG-UHFFFAOYSA-N	294.401	2.919	0	50	CFAA	
Cc1cc(=O)oc2cc(/N=c3/ccccn3C)ccc12	138028959	AUHTVELIXMJVCD-ICFOKQHNSA-N	266.300	2.672	0	50	CFAA	
NC(=O)CCc1ccccc1-c1nc2ccccc2o1	82146566	DTBYTMFVMLMGFD-UHFFFAOYSA-N	266.300	2.913	0	50	CFAA	
CCn1nc(CN[C@H]2CCSC2)c2ccccc21	225360083	WQDLRBRCRCWYDN-NSHDSACASA-N	261.394	2.651	0	50	CFAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1Cl	239105261	IDGZIZWXZYTZJR-RBJBARPLSA-N	273.719	2.652	0	50	CFAA	
CCCc1nnc(N2CCO[C@@H](c3ccc(F)cc3)C2)o1	95355950	BMQZTMMOMZUNJB-CYBMUJFWSA-N	291.326	2.739	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	239212586	SZNBRPRZLSIWNS-PVLCLULFSA-N	293.366	2.801	0	50	CFAA	
CNc1cc(C(=O)NCCCc2ccccc2F)ccn1	97823516	ILIMFGYWVDEDDV-UHFFFAOYSA-N	287.338	2.625	0	50	CFAA	
CC(C)c1cc(NC[C@@H](O)c2cccs2)ncn1	95361965	MGGDTJPYOFJGBL-LLVKDONJSA-N	263.366	2.807	0	50	CFAA	
O=C(O)c1cc(-c2ccc(Br)c(F)c2)[nH]n1	258523554	LDEHATIETDZIGP-UHFFFAOYSA-N	285.072	2.677	0	50	CFAA	
CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](NCc1ccccc1)C2	261507943	OBEVUCFVGFDTEN-MUJYYYPQSA-N	288.391	2.928	0	50	CFAA	
CN(CCC(=O)Nc1cccnc1)C1Cc2ccccc2C1	358282597	AWFACYBWEXIYMH-UHFFFAOYSA-N	295.386	2.509	0	50	CFAA	
Cc1cc(-c2n[nH]c(C3(c4ccccc4)CC3)n2)nn1C	825649905	LWQBKAYUBZXTDS-UHFFFAOYSA-N	279.347	2.594	0	50	CFAA	
O=C(c1cccn1C1CC1)N1CCOC2(CCCC2)C1	584895313	DJBGKBSYDQGWQA-UHFFFAOYSA-N	274.364	2.608	0	50	CFAA	
Oc1ccccc1-c1nnc(-c2ccncc2)s1	670431483	SFBPHDKVQMIHDV-UHFFFAOYSA-N	255.302	2.973	0	50	CFAA	
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1	1875262846	VUGOQWLHGHMVIW-UHFFFAOYSA-N	261.712	2.620	0	50	CFAA	
O=C(O)[C@H]1CCC[C@H]1NCCc1cccc(Cl)c1	1875286306	PPXHFPUDSNRHHE-QWHCGFSZSA-N	267.756	2.725	0	50	CFAA	
O=C(O)COc1c(Cl)cc(Cl)c(Cl)c1C(=O)O	958528883	XSUOXCAVVMSJBY-UHFFFAOYSA-N	299.493	2.808	0	50	CFAA	
C[C@@H](CN1CC(c2cc(CO)on2)C1)c1ccc(F)cc1	888078987	SGBRKSZXAHLDFU-NSHDSACASA-N	290.338	2.509	0	50	CFAA	
CSC[C@@H](C)C(=O)NCc1cccc(-c2cnco2)c1	585130222	KQGVUVDRGJIOJH-LLVKDONJSA-N	290.388	2.957	0	50	CFAA	
CCC[C@@H](c1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	170619126	QXQZFVGYPOKQFI-FSNAAORZSA-N	296.370	2.730	0	50	CFAA	
O=C(c1ccc2c(c1)OCCO2)N1CCC[C@@H]2CCC[C@@H]21	225416973	FEMKTNCVFFLENR-JSGCOSHPSA-N	287.359	2.863	0	50	CFAA	
CCOCC1(C(=O)N[C@H]2CCC[C@@H](SC)C2)CC1	225648976	JXTLMDJBMHKTAP-NWDGAFQWSA-N	271.426	2.594	0	50	CFAA	
COc1ccnc(CSCc2cc(C)on2)c1OC	191098834	FJXTYSNASCJRAC-UHFFFAOYSA-N	280.349	2.829	0	50	CFAA	
C[C@@H](NCc1ccc2c(c1)OC(F)(F)O2)c1nccn1C	647316696	AWOGHJOGMIDAKO-SECBINFHSA-N	295.289	2.592	0	50	CFAA	
COc1c(C)ncnc1N1CCC[C@H]1c1cccnc1	656109000	LSBOGSAWDXIECS-ZDUSSCGKSA-N	270.336	2.530	0	50	CFAA	
CC1=NO[C@H](CNC(=O)Nc2c(C)cccc2C)C1	583651405	MNUGIDGILWXOMC-LBPRGKRZSA-N	261.325	2.590	0	50	CFAA	
Cc1cccnc1[C@@H](C)NC(=O)c1ccc(F)c(O)c1	1363083300	OFXZKJNQQDVWQV-SNVBAGLBSA-N	274.295	2.726	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)C(C)(C)C1	218758530	BFBQTZYGPODFNB-JTQLQIEISA-N	271.357	2.744	0	50	CFAA	
Clc1oc2ccccc2c1Cn1nnc(C2CC2)n1	621995625	DVVFGMJHLORBIZ-UHFFFAOYSA-N	274.711	2.998	0	50	CFAA	
CC(C)=C[C@@H]1[C@H](C(=O)N[C@H](C)c2ncccn2)C1(C)C	1615585727	CJMVFAPJFLUUIR-JHJVBQTASA-N	273.380	2.892	0	50	CFAA	
CC[C@]12C[C@@H]1CN(C(=O)c1ccc(-c3cc[nH]n3)cc1)C2	1772814759	AFQKBEGADUPASB-RHSMWYFYSA-N	281.359	2.949	0	50	CFAA	
Cc1ccc(C)c([C@@H](C)Nc2nnc(CN(C)C)o2)c1	1772706502	DAAWSJOWRWWTJX-GFCCVEGCSA-N	274.368	2.921	0	50	CFAA	
C=CC(=O)Nc1ccc(N2CCCC2)cc1C(C)=O	1772718347	DKQUHAVXTUWVQO-UHFFFAOYSA-N	258.321	2.614	0	50	CFAA	
O=C(N=c1[nH]c2ccccc2[nH]1)Nc1ccccc1	13233811	YFZRAFKEVLEDLJ-UHFFFAOYSA-N	252.277	2.629	0	50	CFAA	
O=C(c1ccncc1)N1CCO[C@H](CCc2ccccc2)C1	14974096	DGXXTTNSKGFOIW-QGZVFWFLSA-N	296.370	2.555	0	50	CFAA	
CCc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1	19913620	HOWCWBHKPQEDID-UHFFFAOYSA-N	288.435	2.939	0	50	CFAA	
c1ccn2c(Cn3ccnc3-c3ccncc3)cnc2c1	1875250429	XTNNQANDECAHGG-UHFFFAOYSA-N	275.315	2.641	0	50	CFAA	
C[C@H](NC(=O)C1(C(=O)O)CC1)c1ccc(F)cc1Cl	118978374	IMVJMNURIQPNMU-ZETCQYMHSA-N	285.702	2.521	0	50	CFAA	
CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cccn1C1CC1	328610378	HORCUGLXHGTPQZ-IUODEOHRSA-N	276.380	2.614	0	50	CFAA	
CO[C@@H]1CCN(C(=O)c2nc(C(C)C)oc2C)CC1(C)C	334547361	WYETWIAWWNTEAC-GFCCVEGCSA-N	294.395	2.994	0	50	CFAA	
COc1cccc(NC2CCN(C[C@@H](O)C(C)C)CC2)c1	374092388	DIVKRTSKZAWUQI-QGZVFWFLSA-N	292.423	2.588	0	50	CFAA	
C[C@@H]1CC[C@@H](C)N1C(=O)CC[C@@H](N)c1ccccc1	237430468	HMCVLPZEUMXQAR-UMVBOHGHSA-N	260.381	2.866	0	50	CFAA	
CCS[C@H]1CCC[C@@H]1NCC(=O)NCc1ccccc1	241837553	SLAACSBZTKIVHG-GJZGRUSLSA-N	292.448	2.567	0	50	CFAA	
C[C@H](C(=O)NC1CCCC1)n1cnc2ccccc21	31814825	SOZUYBAPBYXZMT-LLVKDONJSA-N	257.337	2.656	0	50	CFAA	
Clc1cnc(NCCCOC2CCCC2)nc1	267107310	QKSUDROIJONNLX-UHFFFAOYSA-N	255.749	2.891	0	50	CFAA	
CC(C)Oc1ccccc1CN1C[C@H](C)[C@@H](C(=O)O)C1	827063160	QTFPWJJGRRVWCN-JSGCOSHPSA-N	277.364	2.626	0	50	CFAA	
CC(C)(C)[C@@H](O)C(=O)NCC[C@@H]1CCc2ccccc21	2325750871	FSWBAPJDYNZZIK-ZFWWWQNUSA-N	275.392	2.630	0	50	CFAA	
Cc1oncc1CSc1ncc2c(n1)CCCC2=O	863351019	LTTHBXYPMAOGDT-UHFFFAOYSA-N	275.333	2.584	0	50	CFAA	
CCc1noc(C)c1Cn1cc([C@H](O)c2ccccc2)cn1	902851946	GLVDQJLNBZMFGW-QGZVFWFLSA-N	297.358	2.872	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1	130492	UBLZDAHYGWDBHC-HNNXBMFYSA-N	269.300	2.774	0	50	CFAA	
FC(F)(F)c1cc(N2CCNCC2)c2ccccc2n1	170653	VCJGCFMRAFRJNE-UHFFFAOYSA-N	281.281	2.663	0	50	CFAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccccc2F)C1	238231	FYPCAMHWDVEOGV-HNNXBMFYSA-N	292.398	2.906	0	50	CFAA	
Cc1ccccc1OCC(=O)N1CCc2ccccc2C1	308860	NATIBIGDBDUWFJ-UHFFFAOYSA-N	281.355	2.959	0	50	CFAA	
CO[C@@H]1CCCC[C@@H]1NCCc1ccccc1F	758723	BITBGINDMVZMSC-LSDHHAIUSA-N	251.345	2.915	0	50	CFAA	
CCOC(=O)c1ccc(NC(=O)N(CC)CC)cc1	1152666	JYOKMVSFPCQOIO-UHFFFAOYSA-N	264.325	2.737	0	50	CFAA	
O=C(NCCCN1CCCC1)C12CC3CC(CC(C3)C1)C2	4005573	ZGDSPWUIOQPUMI-UHFFFAOYSA-N	290.451	2.805	0	50	CFAA	
Cn1c(CN2CCC3(CCNCC3)C2)cc2ccccc21	67773526	MHOCMDQDVSHETC-UHFFFAOYSA-N	283.419	2.754	0	50	CFAA	
C[C@H](C(=O)Nc1cnc2n1CCCC2)c1ccccc1	67676801	ZZUWCWYQECEPPO-LBPRGKRZSA-N	269.348	2.962	0	50	CFAA	
CO[C@@H](C)CN(C)Cc1cccc2c1OC(C)(C)C2	348834889	RKMXTKGQZPSXJD-LBPRGKRZSA-N	263.381	2.867	0	50	CFAA	
C=Cn1cc(CNC2CCC(O)(c3ccccc3)CC2)cn1	240444231	FWUIAEXJCRAFCJ-UHFFFAOYSA-N	297.402	2.904	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](C)CN2CCn2ccnc2)c1	241316690	LUBNCXLQDUSJGG-PBHICJAKSA-N	285.391	2.975	0	50	CFAA	
CNC[C@@H]1CCCN1C(=O)c1cc2cc(C)ccc2nc1C	237132313	UBURNIALLHQUEV-HNNXBMFYSA-N	297.402	2.676	0	50	CFAA	
CCOC(=O)C[C@@H](N)c1ccc(OCC(C)C)c(OC)c1	32919367	ODDAFYLVGVNFPO-CYBMUJFWSA-N	295.379	2.683	0	50	CFAA	
CC(C)c1cc(N[C@H](C)c2ccncn2)n2nccc2n1	72430611	MBBQZCWHOUJMLD-LLVKDONJSA-N	282.351	2.816	0	50	CFAA	
CCc1cc(N2C[C@H](C)OC[C@H]2C)nc(-c2ccccn2)n1	252516270	RCVBLSYWVXONQD-OLZOCXBDSA-N	298.390	2.715	0	50	CFAA	
CC(C)N(C)C(=O)N1CC[C@@H](n2ncc3ccccc32)C1	253420498	JXAMQYYZXVZHPT-CQSZACIVSA-N	286.379	2.743	0	50	CFAA	
Cc1nc[nH]c1CN1CCC(Oc2cccc(F)c2)CC1	72172451	CKZIQMCARMGWOT-UHFFFAOYSA-N	289.354	2.901	0	50	CFAA	
Cc1ccc(C)c(C(=O)CCc2nc(C3(N)CCC3)no2)c1	261899142	YKQPNJKGIKFPQE-UHFFFAOYSA-N	299.374	2.840	0	50	CFAA	
O=C(Nc1nccs1)[C@@H]1C[C@]12CCc1ccccc12	174949700	FHODQIQXODAUHH-WFASDCNBSA-N	270.357	2.986	0	50	CFAA	
Cc1oc(C(C)C)cc1C(=O)N[C@@H](C)c1cn[nH]c1	285920489	ZTNPSLODXPUYBL-VIFPVBQESA-N	261.325	2.926	0	50	CFAA	
CCOc1cc(C(=O)O)nc2c(F)cc(F)cc12	71775323	RHIZDDGQCSWSAA-UHFFFAOYSA-N	253.204	2.610	0	50	CFAA	
Cc1ccc(-c2cc(C)nnc2O)c(-n2cccn2)c1	426370252	WZRMFQYENHNGKK-UHFFFAOYSA-N	266.304	2.652	0	50	CFAA	
Cc1ncnc(NCc2ccccc2CN(C)C)c1C	91664507	MXLDWJRRTAADNO-UHFFFAOYSA-N	270.380	2.767	0	50	CFAA	
CCc1nc(C)c(-c2nc([C@@H]3CCOC3)no2)s1	96139535	COOQCJPOGBYDDN-MRVPVSSYSA-N	265.338	2.568	0	50	CFAA	
CCCc1nnc(NCCCn2nc(C)c(Cl)c2C)o1	95383914	AOFLOYLUGIMYEM-UHFFFAOYSA-N	297.790	2.991	0	50	CFAA	
CCCCn1ncnc1Cc1ccc2nc(C)[nH]c2c1	91876820	IRWYZZCGOQCEBJ-UHFFFAOYSA-N	269.352	2.854	0	50	CFAA	
Cn1ccc2ccc(C(=O)NCCc3ccc(O)cc3)cc21	263588051	OMNHJUYZGPEEKB-UHFFFAOYSA-N	294.354	2.856	0	50	CFAA	
C[C@H](NC(=O)CCc1cc(Cl)cs1)[C@H](C)C(=O)O	263420796	IUKVJSLBXZHCGO-YUMQZZPRSA-N	289.784	2.560	0	50	CFAA	
O=C(N=c1cc(C2CCC2)[nH][nH]1)c1ccc2scnc2c1	1940194802	SIFXFCKGZOJQPY-UHFFFAOYSA-N	298.371	2.961	0	50	CFAA	
COCC1(CNC(=O)c2sccc2C)CCC1	282674564	NXXZQMQHVVDOQO-UHFFFAOYSA-N	253.367	2.603	0	50	CFAA	
CSCC[C@H](O)C(=O)NC1(c2ccc(Cl)cc2)CC1	299796554	NZTAPJQDFPJNOE-LBPRGKRZSA-N	299.823	2.559	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H](c2ccccc2)C1	299778505	PUZQDAVOISZRHS-MRXNPFEDSA-N	297.402	2.975	0	50	CFAA	
CCOC(=O)c1cnc2c(Br)cncc2c1	584907073	KLGMPPDBSSRDNL-UHFFFAOYSA-N	281.109	2.569	0	50	CFAA	
CC(C)c1nnc(N2CC(Oc3ccccc3)C2)s1	670447771	WWIFPZSSTSTAFM-UHFFFAOYSA-N	275.377	2.929	0	50	CFAA	
CCNc1ccnc(CN[C@H]2CCc3ccccc3OC2)c1	952845004	DPXNLOYFXNHRFX-INIZCTEOSA-N	297.402	2.997	0	50	CFAA	
CC(C)(C)OC(=O)N1CC(=Cc2nc[nH]c3nccc2-3)C1	1875291465	AFSXTXHQINBTSN-UHFFFAOYSA-N	286.335	2.544	0	50	CFAA	
O=C(N[C@H]1CCOc2c(Cl)cccc21)C12CC1C2	1875358797	KHCQYGHSBQFOAZ-PGMTZQPISA-N	263.724	2.690	0	50	CFAA	
Cc1noc([C@@H]2[C@H](C(=O)N3CCCCCC3)C2(C)C)n1	1875307194	WTZYEJZTGHINSJ-NWDGAFQWSA-N	277.368	2.520	0	50	CFAA	
Cc1nn(C)c(N)c1-c1ccc(Br)cc1	36937669	RYEVCRZPUXDJLP-UHFFFAOYSA-N	266.142	2.740	0	50	CFAA	in-vitro
CCNC(=O)CSCc1cccc(Br)c1	5102953	QTGHWTJKRQHIMT-UHFFFAOYSA-N	288.210	2.818	0	50	CFAA	
O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1cc(O)no1	1565517197	VLGRAUOXIUAQLO-OLZOCXBDSA-N	286.331	2.836	0	50	CFAA	
Cc1n[nH]cc1CN1CCC[C@@H]1c1nc2c(n1C)CCCC2	275436056	FOHDIOJEEKIIBL-MRXNPFEDSA-N	299.422	2.668	0	50	CFAA	
CC(=O)c1cccc(OCCO[C@H]2CCCCO2)c1	170616304	YKQNMVXBBMRVPA-HNNXBMFYSA-N	264.321	2.811	0	50	CFAA	
COCC1(CNCc2ccc(OC)c(F)c2)CCC1	282091931	RWNKEVZPRGGOBV-UHFFFAOYSA-N	267.344	2.741	0	50	CFAA	
CC(C)c1ccc(NC(=O)N[C@@H]2Cc3cncn3C2)cc1	639440331	OCBHHQIAPREEFD-CQSZACIVSA-N	284.363	2.753	0	50	CFAA	
C[C@H](O)CCn1oc2cc(Cl)c(Cl)cc2c1=O	641546438	PVQZABGZHWQNRO-LURJTMIESA-N	276.119	2.672	0	50	CFAA	
O=C(Nc1ccncc1)c1cccc(NC(=O)C(F)F)c1	194509241	JPWUZQZNIQAQJH-UHFFFAOYSA-N	291.257	2.538	0	50	CFAA	
CCC(=O)N1CCCN(Cc2cc(F)ccc2C)CC1	195553414	XODPLUMKUFRPGU-UHFFFAOYSA-N	278.371	2.578	0	50	CFAA	
O=C(Nc1ccc(Cl)nc1)N1CCC[C@H]2C[C@H]21	796591983	YEYXDAKBRLRUDX-WCBMZHEXSA-N	251.717	2.751	0	50	CFAA	
CCCn1ncc(C)c1NC(=O)c1cnn(C(C)C)c1	1506409111	VHSUONZTDJTYHM-UHFFFAOYSA-N	275.356	2.631	0	50	CFAA	
COC1(C)CCN(C(=O)c2cc(CC(C)C)c[nH]2)CC1	412230599	JGXCNISVOZUUSA-UHFFFAOYSA-N	278.396	2.854	0	50	CFAA	
C[C@H](CC(=O)N(C)[C@@H](C)CCO)Cc1cccc(F)c1	585090537	GTUIALOWTFCPBO-STQMWFEESA-N	281.371	2.624	0	50	CFAA	
CC[C@H](C(=O)O)N1CCC(c2ccsc2)CC1	263563869	DPIGOUPYMGVNTN-GFCCVEGCSA-N	253.367	2.791	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)N[C@H](C)[C@H]1CCCO1	12383319	LVGHWROEOKXUHE-BXKDBHETSA-N	283.755	2.646	0	50	CFAA	
Cc1nc2ccccc2nc1Cn1c(=O)oc2ccccc21	12372679	OONALXHFUYEDAY-UHFFFAOYSA-N	291.310	2.894	0	50	CFAA	
Cc1ccc(-c2nc(CN3CCC[C@H]3CO)c(C)o2)s1	12571996	KAQVMWRMUWUZML-LBPRGKRZSA-N	292.404	2.977	0	50	CFAA	
S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1	13108134	QKDDJDBFONZGBW-UHFFFAOYSA-N	292.452	2.796	0	50	CFAA	in-vivo
C[C@@]12C[C@@H]1CN(C(=O)c1cc(-c3ccccc3)no1)C2	1857694288	JKMGFICPZHKTPV-WBMJQRKESA-N	268.316	2.824	0	50	CFAA	
CC(C)(C)[C@@H]1C[C@@H](NC(=O)N[C@H]2CC=CCC2)CCO1	408031426	UGXMWDDFPCPIIE-IHRRRGAJSA-N	280.412	2.988	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1	2511687	JRQQQMPMEZFLGD-LLVKDONJSA-N	271.357	2.935	0	50	CFAA	in-vitro
COC(=O)c1ccc(C(=O)Nc2ccccc2)cc1	4825428	XTAGEOVGQDJRIC-UHFFFAOYSA-N	255.273	2.726	0	50	CFAA	in-vitro
C[C@@H](NC(=O)NC[C@@H]1CCCC[C@H]1O)c1ccccc1	154832318	GSJZLRHDAQULMR-VHDGCEQUSA-N	276.380	2.598	0	50	CFAA	
CCOc1ccc(CN2CCC[C@@H]2c2nncn2C)cc1	157142049	HUCOQIQVGGKBCP-OAHLLOKOSA-N	286.379	2.551	0	50	CFAA	
CC(C)(C)OC(=O)NCC1(c2cccc(C(=O)O)c2)CC1	1857779529	GSDVKISDXMXYFN-UHFFFAOYSA-N	291.347	2.941	0	50	CFAA	
COc1ccc(CN[C@@H]2CCCC[C@H]2O)c(Cl)c1OC	110823034	OOTZMUBUJFVREM-VXGBXAGGSA-N	299.798	2.750	0	50	CFAA	
CC(C)[C@@H](CN=c1ccc2ccccc2[nH]1)N(C)C	534578206	JWXFOVYPFRFBOW-OAHLLOKOSA-N	257.381	2.655	0	50	CFAA	
CN(Cc1cccc(O)c1)C1=NC[C@@H](c2ccccc2)N1	2325864294	LPVATZCETYLMQD-INIZCTEOSA-N	281.359	2.525	0	50	CFAA	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C=O	166426	IYPAPVDFYYEDPJ-UHFFFAOYSA-N	250.685	2.987	0	50	CFAA	in-vitro
O=C(c1cnn(-c2ccccc2)c1)c1ccccc1O	57708	WTRJNEICFURGNX-UHFFFAOYSA-N	264.284	2.809	0	50	CFAA	
O[C@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NO1	187726	CJTYJGDSAQVEBI-SECBINFHSA-N	265.618	2.715	0	50	CFAA	
CCN(CC)c1ccc(C(=O)NCc2ccccn2)cc1	279253	CBSMPRQCPCGYMR-UHFFFAOYSA-N	283.375	2.858	0	50	CFAA	
CC[C@@H](C)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1	300228	QQDZRLNEBVHNOB-PWSUYJOCSA-N	261.321	2.638	0	50	CFAA	
Cn1cc(Cl)c(C(=O)Nc2ccc(F)cc2F)n1	467697	FDLGZSCHCOZAOP-UHFFFAOYSA-N	271.654	2.604	0	50	CFAA	
Cc1ccc(NC(=O)[C@H](C)n2nnc3ccccc32)cc1	1980811	DUNDHXHDXNGOMK-LBPRGKRZSA-N	280.331	2.939	0	50	CFAA	
COc1ccccc1OCc1ccc(C(=O)O)cc1	2575401	SZABCMZDYAYHHS-UHFFFAOYSA-N	258.273	2.972	0	50	CFAA	
CSc1ccccc1C(=O)NCCCOC(C)C	2871892	SQPHNNTUAVCTDW-UHFFFAOYSA-N	267.394	2.953	0	50	CFAA	
O=C(O)[C@@H](C(=O)Oc1ccc2c(c1)CCC2)c1ccccc1	6116171	ZPIUANRTQSWZBQ-INIZCTEOSA-N	296.322	2.949	0	50	CFAA	
COc1cccc([C@H](C)NC(=O)c2c(Cl)cnn2C)c1	6726877	PKAMQHKQKIKPSR-VIFPVBQESA-N	293.754	2.573	0	50	CFAA	
C[C@H]1CC(=O)c2cnc(NCCc3ccccc3)nc2C1	9287215	XAUCTOIQNHCLAH-GFCCVEGCSA-N	281.359	2.896	0	50	CFAA	
c1ccn2c([C@H]3CCCN(Cc4cscn4)C3)nnc2c1	172556326	YTEBMJLVPWQMJG-LBPRGKRZSA-N	299.403	2.565	0	50	CFAA	
COC(=O)CN(Cc1ccccn1)Cc1ccccc1C	328591697	PWUQIOJKRZRXBB-UHFFFAOYSA-N	284.359	2.565	0	50	CFAA	
O=C(c1ccccc1F)N1CCN=C1c1ccccc1	20109848	UOHFTWVIBUTJCG-UHFFFAOYSA-N	268.291	2.728	0	50	CFAA	
COc1cccc(C(=O)NC(C)(C)CCCN(C)C)c1	456164860	CSJFJYVNJCWBOJ-UHFFFAOYSA-N	278.396	2.545	0	50	CFAA	
COC(=O)c1c[nH]c(SC[C@@H]2C[C@H]3CC[C@H]2C3)n1	241126015	JIYPGELCHMNBBZ-GUBZILKMSA-N	266.366	2.725	0	50	CFAA	
CC[C@](C)(CC(=O)O)NC(=O)c1ccc(Cl)cc1F	237123479	KJACLSITXMNLKN-CYBMUJFWSA-N	287.718	2.852	0	50	CFAA	
C[C@H](C(=O)Nc1nccs1)N1CCc2ccccc2C1	36245431	SVKGQZJYXVOXFK-LLVKDONJSA-N	287.388	2.528	0	50	CFAA	
O=C(O)CC[C@H]1CCCCN1C(=O)COC1CCCCC1	237984026	YHNOGNAOAPICIR-CYBMUJFWSA-N	297.395	2.582	0	50	CFAA	
Cc1cc(F)ccc1CC(=O)N(C)Cc1nccs1	215714881	NOIWJJHPFLLHEZ-UHFFFAOYSA-N	278.352	2.792	0	50	CFAA	
O=c1[nH]cccc1-c1cc(O)cc(CC[C@@H]2CCCCN2)c1	71763432	JCXIKLNGTNQUTI-HNNXBMFYSA-N	298.386	2.822	0	50	CFAA	
C[C@@H](NCC1CC1)c1noc(Cc2ccccc2)n1	341381173	CIJSLFGDQIGCTM-LLVKDONJSA-N	257.337	2.721	0	50	CFAA	
COc1ccc(NC(=O)NCCC[Si](C)(C)C)cn1	253424659	JFCRNHLAIGHBOU-UHFFFAOYSA-N	281.432	2.940	0	50	CFAA	
Cc1nccc(CCC(=O)N2CC3(CCC3)[C@@H]2C2CC2)n1	357311055	YQVYZRWJYGYHDU-INIZCTEOSA-N	285.391	2.509	0	50	CFAA	
CSCC(=O)N1CCC[C@H](COc2ccc(F)cc2)C1	77406482	PMTYAOZVCLEFNX-LBPRGKRZSA-N	297.395	2.806	0	50	CFAA	
C[C@H](C(=O)N(C)C)N1CCC(c2c(F)cccc2F)CC1	369961358	KOVUKBFSDPFCMG-LLVKDONJSA-N	296.361	2.621	0	50	CFAA	
CC1=CC[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]2C1	223125780	QLRSFODCNXXTOU-KGLIPLIRSA-N	285.343	2.844	0	50	CFAA	
O=C(O)C(Br)(Br)CC(F)(F)F	64370219	QLUGHWWFGTWAGP-UHFFFAOYSA-N	299.868	2.510	0	50	CFAA	in-vitro
CCNC(=O)c1ccc(-c2c(OC)cccc2OC)nc1	97532311	VTDYJFHIGMLYPI-UHFFFAOYSA-N	286.331	2.516	0	50	CFAA	
COC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1	95743502	XSEKYPXTKQVWHW-CQSZACIVSA-N	291.347	2.598	0	50	CFAA	
CCNc1ccnc(NC[C@H]2COc3ccccc3C2)n1	91586121	VZKKLWBKQYIKET-LBPRGKRZSA-N	284.363	2.572	0	50	CFAA	
C[C@@H]1CN(C(=O)c2ccc3occc3c2)C[C@@]1(O)C1CC1	91793842	GPDNMXMFYGRYRQ-DIFFPNOSSA-N	285.343	2.666	0	50	CFAA	
c1cc(CNc2cncc(-n3cccn3)n2)c2[nH]ccc2c1	341419007	CDQGKVPTJRCGBX-UHFFFAOYSA-N	290.330	2.756	0	50	CFAA	
O=C(O)[C@H](O)c1cc(OC(F)F)cc(Cl)c1Cl	263623238	FWDVAUDUHBUPHD-SSDOTTSWSA-N	287.045	2.713	0	50	CFAA	
CC(C)(C)[C@@H]1CCCN(Cc2cnc(C(=O)O)cn2)CC1	530160866	FEEXKZYXXQJOHD-GFCCVEGCSA-N	291.395	2.823	0	50	CFAA	
COc1ccc(-c2cc(CN[C@H]3CCCOC3)no2)cc1	534650013	ZZNNJIDPCONXDQ-ZDUSSCGKSA-N	288.347	2.619	0	50	CFAA	
CC(C)(C)OC(=O)n1ccc2cc(C(=O)O)ncc21	261507843	MVAGLRDIVWPZCF-UHFFFAOYSA-N	262.265	2.518	0	50	CFAA	
CC[C@@H](C(=O)NCc1ccc2[nH]c(C)cc2c1)N(C)CC	822555788	NBRLGHBYDOZJQB-INIZCTEOSA-N	287.407	2.823	0	50	CFAA	
OC1(c2ccccn2)CCN(Cc2ccc(Cl)o2)CC1	670447658	UYFVJWDPINEOKD-UHFFFAOYSA-N	292.766	2.812	0	50	CFAA	
O[C@@H]1Cc2ccccc2[C@H]1N[C@H]1CCOC2(CCCC2)C1	872042635	QPPQCUYDGINZAO-USXIJHARSA-N	287.403	2.726	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)NCCOc2ccccc2)n1	952979905	SKPDUGTUDSDHSP-CQSZACIVSA-N	273.380	2.557	0	50	CFAA	
Cc1ccc(S[C@H](C)C(=O)N(C)CC2(C)COC2)cc1	952962373	AYSGPEBHTKFRPO-CYBMUJFWSA-N	293.432	2.971	0	50	CFAA	
Cn1ncc(C2CC2)c1/C=C1\C(=O)Nc2ccc(O)c(F)c21	888099524	ONPOKTHRTQJZTL-TWGQIWQCSA-N	299.305	2.635	0	50	CFAA	
Cc1nc2ccccn2c1CNC(=O)C[C@@H]1CC[C@@H]2C[C@@H]12	890851294	MMLOXYSPVIDZHG-HZSPNIEDSA-N	283.375	2.695	0	50	CFAA	
O=C(N[C@H]1CCC[C@@H](C(=O)O)C1)OCc1ccccc1	45028218	LTEORMGXUMWZCU-OLZOCXBDSA-N	277.320	2.556	0	50	CFAA	in-vitro
S=c1sc2ccccc2n1CN1CCOCC1	19536780	YGYXYFFFRWOVAE-UHFFFAOYSA-N	266.391	2.722	0	50	CFAA	
Cc1nc2ccccc2nc1SCCCC(=O)N(C)C	187863682	ODBUOGANAMMLOX-UHFFFAOYSA-N	289.404	2.899	0	50	CFAA	
CSc1nc(N)cc(N[C@@H](C)Cc2cccc(C)n2)n1	1506397235	ALSYFFFXKLBSHG-JTQLQIEISA-N	289.408	2.527	0	50	CFAA	
COc1c(C)cc(-c2cnc3nnc(C)n3c2)cc1C	1506399008	VQVNPVZUYKTQOL-UHFFFAOYSA-N	268.320	2.725	0	50	CFAA	
C=CC(=O)N1CCc2cccc(C(F)(F)F)c2C1	820436968	WGTXUTGKRWYTOF-UHFFFAOYSA-N	255.239	2.776	0	50	CFAA	
Cc1nc2c(cnn2-c2ccccc2)c2[nH]ccc(=O)c12	1548338348	NXVVBCAGJNMGQI-UHFFFAOYSA-N	276.299	2.570	0	50	CFAA	
Cc1ccc(-n2nnc(C(=O)NC3CCCC3)c2C)cc1	11690184	WGSKSDXMZODVEG-UHFFFAOYSA-N	284.363	2.557	0	50	CFAA	
OC1([C@H](n2cccc2)n2nnc3ccccc32)CCCCC1	5521121	YFXFMMODSGFWNX-MRXNPFEDSA-N	296.374	2.975	0	50	CFAA	
CCc1ccc(C(=O)NC2CCN(CC)CC2)s1	5961916	ATSWXCVFBDIYLG-UHFFFAOYSA-N	266.410	2.525	0	50	CFAA	
Cc1cccc(NC(=O)CNC(=O)c2ccc(F)cc2)c1	12927908	DHLXEQNLKITHMC-UHFFFAOYSA-N	286.306	2.503	0	50	CFAA	
CCSc1cc(OC)c(C[C@H](C)N)cc1OC	13641730	MCYCODJKXUJSAT-VIFPVBQESA-N	255.383	2.706	0	50	CFAA	in-vivo
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccco1	16447999	ZKBYYDGUUIAYCP-JTQLQIEISA-N	270.288	2.657	0	50	CFAA	
CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1cccnc1	16603439	DABDUULHSDELKX-OAHLLOKOSA-N	288.322	2.695	0	50	CFAA	
C[C@@H](NC(=O)NCc1cc[nH]n1)c1ccc(Cl)c(F)c1	1857531626	DYXNAAFUJQPLNY-MRVPVSSYSA-N	296.733	2.763	0	50	CFAA	
CN(CCn1cnc2ccccc21)c1nnc(C2CCC2)o1	1857700889	AKMAEVITHVTZGI-UHFFFAOYSA-N	297.362	2.823	0	50	CFAA	
c1cc(-c2nccn2[C@@H]2C[C@H]3OCC[C@H]32)n2nccc2c1	1857722405	HBDJMZDHSCRORU-NWANDNLSSA-N	280.331	2.548	0	50	CFAA	
Cc1ocnc1-c1noc([C@H]2CCC[C@H](C(=N)O)C2)n1	329660021	HZOOPAUHIWKJPD-IUCAKERBSA-N	276.296	2.842	0	50	CFAA	
CCO[C@H]1COCC[C@@H]1NC(=O)c1ccc(C)c(Cl)c1	353197487	WPAGDFFDZKCSJL-KBPBESRZSA-N	297.782	2.572	0	50	CFAA	
Cc1cnn(C2CCN(c3nc(C)nc(C)c3C)CC2)c1	361818027	XUOSFHGVCYIYOA-UHFFFAOYSA-N	285.395	2.748	0	50	CFAA	
Cc1n[nH]c(C)c1/C=C/c1ncc(C(=O)O)c(C(C)C)n1	265800236	PZESIJJCFOTOPR-AATRIKPKSA-N	286.335	2.809	0	50	CFAA	
CC(C)c1ccc(CNC(=O)[C@H]2CCNC2(C)C)cc1	1875290196	FGNHLGGANFZQPK-OAHLLOKOSA-N	274.408	2.814	0	50	CFAA	
OCc1ccnc(-c2ccccc2OC[C@H]2CCOC2)c1	929061070	QTDFNUIZCPMZCT-AWEZNQCLSA-N	285.343	2.656	0	50	CFAA	
CCn1ncc(CNCc2c(OC)ccc3ccccc23)n1	838986415	JQXQMOVDLYANLR-UHFFFAOYSA-N	296.374	2.750	0	50	CFAA	
Cc1nc(C)n(Cc2ncc(-c3ccc(F)cc3)o2)n1	120316754	BTQUBFMEZODEDT-UHFFFAOYSA-N	272.283	2.737	0	50	CFAA	
COc1ccccc1N(CCO)Cc1ccsc1	290198846	PKNXOTMMDBMYDJ-UHFFFAOYSA-N	263.362	2.756	0	50	CFAA	
Fc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1	52785	FQVVBTHQIDCIEV-UHFFFAOYSA-N	272.258	2.667	0	50	CFAA	
Cc1nc(C)c(-c2cc(C)c3c(C)nc(C)nc3n2)c(N)n1	267404	JSPNEXRPNPQNHZ-UHFFFAOYSA-N	294.362	2.606	0	50	CFAA	
COC(=O)c1cc(Br)cc2ccn(C)c12	118624207	PXWCGFMBIZJCOC-UHFFFAOYSA-N	268.110	2.727	0	50	CFAA	
Fc1cncc(CN=c2[nH]c(-c3cccnc3)cs2)c1	2325825021	AAJJFDCGNNUOIE-UHFFFAOYSA-N	286.335	2.773	0	50	CFAA	
O=C(Cc1cccs1)N1CCN(c2ccccc2)CC1	30412	NVKBLTDEGFZKHZ-UHFFFAOYSA-N	286.400	2.639	0	50	CFAA	
CCc1ccccc1OCC(=O)NCCc1ccccc1	131212	XDUJOXBDDXHCAH-UHFFFAOYSA-N	283.371	2.987	0	50	CFAA	
CC1(C)C(=O)O[C@]2(c3ccc(F)cc3)[C@@H]1OC(=O)C2(C)C	196513	XQIHIBWOHNOBTA-BDJLRTHQSA-N	292.306	2.556	0	50	CFAA	
Cn1ncc(Cl)c(Oc2ccc(Cl)cc2)c1=O	245870	GHKOVXDFPYVQPJ-UHFFFAOYSA-N	271.103	2.879	0	50	CFAA	
CC(C)CNC(=O)c1ccccc1NC(=O)c1ccco1	351460	CINLSYIJBAUTDK-UHFFFAOYSA-N	286.331	2.918	0	50	CFAA	
COC(=O)c1ccccc1OC(=O)c1cccs1	364025	QIRVFKIIUAJNQQ-UHFFFAOYSA-N	262.286	2.754	0	50	CFAA	
CCOc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1	410196	XPHGAEKRWQGBIY-OAHLLOKOSA-N	268.316	2.939	0	50	CFAA	
O=C(COc1ccc2ccccc2c1)N1CCCC1	443269	VESTZWPORMMFHY-UHFFFAOYSA-N	255.317	2.841	0	50	CFAA	
O=c1c2ccccc2ncn1CCOc1ccccc1F	614113	PRQSSBUEESNNSO-UHFFFAOYSA-N	284.290	2.615	0	50	CFAA	
FC(F)(F)c1nnc2sc(CCc3ccccc3)nn12	2437237	DGCXPIJDTKAXBK-UHFFFAOYSA-N	298.293	2.990	0	50	CFAA	
CCCCC[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	2689943	NWTWBEVPRBMORK-GFCCVEGCSA-N	290.388	2.631	0	50	CFAA	
COC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C	4171546	IHIMTTHXLDZHGU-ZZTKBFGJSA-N	293.407	2.517	0	50	CFAA	
Cc1nc(NC[C@@H]2CCCO2)nc2c1C(=O)CC(C)(C)C2	4282946	PYAGGCKEPRPZOA-NSHDSACASA-N	289.379	2.531	0	50	CFAA	
CC[C@@H](C)n1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C	8733310	WWSYXYDJJXNSCT-SSDOTTSWSA-N	262.313	2.559	0	50	CFAA	
CCOCc1ccccc1CNc1ccc2nc(C)nn2n1	283419808	BLVCASWSAVHEMB-UHFFFAOYSA-N	297.362	2.581	0	50	CFAA	
CCSc1ncc(Cl)c(C(=O)N[C@@H](C)CC)n1	9184426	YGHHNHCGACGEAG-ZETCQYMHSA-N	273.789	2.770	0	50	CFAA	
CC[C@@H](CO)N(Cc1ccsc1)Cc1cc(C)nn1C	55369154	NXGPMBDENGBXFW-AWEZNQCLSA-N	293.436	2.563	0	50	CFAA	
COC(C)(C)C[C@H](C)NCC(=O)Nc1ccc(F)cc1C	65396962	JOMMRXFHGSTTFT-LBPRGKRZSA-N	296.386	2.866	0	50	CFAA	
CCc1noc([C@H](C)N2CCO[C@@H](c3ccccc3)C2)n1	229133229	ZDOQGNOEINLGOO-GXTWGEPZSA-N	287.363	2.767	0	50	CFAA	
CO[C@@H]1C[C@@H]2C[C@H](Nc3cnn(CC(F)F)c3)C[C@@H]2C1	424278504	FEOGMASMSAHWEA-UPFUWZEBSA-N	285.338	2.764	0	50	CFAA	
C[C@@H](C(=O)N1CCCCC1)N1CC[C@@H](c2ccccc2)C1	229720395	RJOTVPACHXASPL-DOTOQJQBSA-N	286.419	2.877	0	50	CFAA	
Cc1noc(C)c1C(=O)N(C)[C@H](C)c1cccnc1	67490158	AGDCFCOQVPQMEP-SNVBAGLBSA-N	259.309	2.520	0	50	CFAA	
C[C@H](NC1CCSCC1)c1ccc(-n2cncn2)cc1	65429137	FKQANQAVTGUGGO-LBPRGKRZSA-N	288.420	2.814	0	50	CFAA	
Cc1nc(C)c(-c2cccc3c2O[C@H](CN)C3)s1	67788903	WRPJODUILLQEGR-NSHDSACASA-N	260.362	2.689	0	50	CFAA	
Cc1cnccc1CNC(=O)CO[C@@H]1CCCC[C@H]1C	331154778	KDMCUAXZCWCDNI-IUODEOHRSA-N	276.380	2.602	0	50	CFAA	
Cc1cnc(C(C)(C)NC(=O)C[C@H]2C[C@H]3CC[C@H]2O3)s1	333692730	QOHQZGYSXKOMNF-IJLUTSLNSA-N	294.420	2.760	0	50	CFAA	
COc1cc(C(=O)NCC(C)C)ccc1OC(F)F	2794673	DIWVIQWVAOUFJH-UHFFFAOYSA-N	273.279	2.682	0	50	CFAA	
C[C@@H](c1ccon1)N(C)C(=O)c1cc(Cl)ccc1O	217889199	NHQYNHSYLFWBAX-QMMMGPOBSA-N	280.711	2.867	0	50	CFAA	
CC(=O)Nc1ccc(CN(C)Cc2c(C)n[nH]c2C)cc1	215047053	OMLZOLLTDRACLY-UHFFFAOYSA-N	286.379	2.617	0	50	CFAA	
c1ccc(Cn2cc(-c3nc(-c4ccco4)no3)nn2)cc1	340653860	RAKHUGYSXOYFAX-UHFFFAOYSA-N	293.286	2.636	0	50	CFAA	
C[C@H](C(=O)NCCC1(NC(=O)OC(C)(C)C)CC1)C1CC1	253427785	DBZBUJARQOYAOM-NSHDSACASA-N	296.411	2.596	0	50	CFAA	
C[C@H]1CC[C@@H](CCC(=O)Nc2nc3ccccc3[nH]2)O1	174926302	XNQPPYPECHBNHE-QWRGUYRKSA-N	273.336	2.849	0	50	CFAA	
Cc1ncc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)[nH]1	360951334	NFHLVRJPTUUSGT-UHFFFAOYSA-N	295.346	2.773	0	50	CFAA	
COc1c(OCc2ccccc2)ccc(C(=O)O)c1N	34623966	YJFMLBRUBORVIM-UHFFFAOYSA-N	273.288	2.555	0	50	CFAA	
C[C@H]1C[C@@H](C)C[C@H](CCSCc2nc(N)nc(N)n2)C1	246588385	YQRXXBZBECSGEC-URLYPYJESA-N	295.456	2.732	0	50	CFAA	
CC[C@@](NC(=O)[C@H]1CC=CCC1)(C(=O)O)c1ccccc1	262445224	OPDHVWHIEAMJMP-GUYCJALGSA-N	287.359	2.849	0	50	CFAA	
Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1cccn1C(C)C	219258541	YDKRYGRUVMUDDB-SNVBAGLBSA-N	274.368	2.900	0	50	CFAA	
Cc1cc(F)ccc1-c1ccc(CN(C)CC(=O)O)o1	263428401	RGQYHRHYARALPV-UHFFFAOYSA-N	277.295	2.911	0	50	CFAA	
CCN(C(=O)C[C@H]1CCCC(=O)N1)c1ccc(C)cc1C	288320322	UQVMOHIUESOYLS-CQSZACIVSA-N	288.391	2.715	0	50	CFAA	
CCc1ccc(C(=O)N(C)Cc2cc(C(C)C)on2)[nH]1	426475587	XAMNSQCWBCHLKF-UHFFFAOYSA-N	275.352	2.961	0	50	CFAA	
CCn1nc(C)c(NC(=O)N[C@H](C)c2cccnc2)c1C	179542994	WGYHNFYGOUGPDS-SNVBAGLBSA-N	287.367	2.798	0	50	CFAA	
Cc1ccn2c(-c3nc([C@H]4CCOC4)no3)c(C)nc2c1	96132112	VZQVOUUWMLZLSS-NSHDSACASA-N	284.319	2.505	0	50	CFAA	
CCc1nsc(N[C@H](C)Cc2c(C)noc2C)n1	267407242	QUJKWYDACQEZSA-SSDOTTSWSA-N	266.370	2.748	0	50	CFAA	
OCCNc1ncnc2ccc(C3=CCCCC3)cc12	96130648	WZSWXFDCCNDJRH-UHFFFAOYSA-N	269.348	2.991	0	50	CFAA	
O=[N+]1C(c2ccc3c(c2)OCO3)=CN(O)[C@@H]2CCCC[C@@H]21	334158883	JRPNCWOLLUULFP-NEPJUHHUSA-N	289.311	2.509	0	50	CFAA	
CO[C@H]1CCN(Cc2cn3c(C)cccc3n2)CC1(C)C	295908114	HHDVMRBHEJTYMZ-HNNXBMFYSA-N	287.407	2.890	0	50	CFAA	
CCOC(=O)c1cc(-c2ccccc2)nc(S)n1	95100074	APGHCROVENFNSF-UHFFFAOYSA-N	260.318	2.609	0	50	CFAA	
Cc1ccc(-c2noc(C3C(C)(C)C3(C)C)n2)nn1	91519042	GHWMSYBXEYNNIC-UHFFFAOYSA-N	258.325	2.985	0	50	CFAA	
CCCCc1cc(NS(=O)(=O)c2cc(C)oc2C)[nH]n1	183133119	OKHODFQMYQYWAX-UHFFFAOYSA-N	297.380	2.763	0	50	CFAA	
CC(C)Cn1cncc1CN(C)[C@@H](C)c1ccncn1	252481523	CNKCOTZLIYQKLM-ZDUSSCGKSA-N	273.384	2.522	0	50	CFAA	
CC(=O)N1CCC(CNc2nccc3ccccc23)CC1	527889367	YGKVKSNPGIVXIQ-UHFFFAOYSA-N	283.375	2.905	0	50	CFAA	
Cc1ccc(-n2cnc(C(=O)Nc3cccc(O)c3)n2)cc1	261490659	UFXAECZJMYROLV-UHFFFAOYSA-N	294.314	2.534	0	50	CFAA	
Cc1ccc2ncccc2c1-c1cncc(C(N)=O)c1	534662128	ACBFUEFRMMIXPV-UHFFFAOYSA-N	263.300	2.704	0	50	CFAA	
CC1(C)[C@H]2CC=C(CCNC(=O)CCc3cnccn3)[C@@H]1C2	299801181	VONKZOUQNFSYDY-HOCLYGCPSA-N	299.418	2.908	0	50	CFAA	
COc1ccc2c(c1)[C@@H](C)N(C(=O)CCSC)CC2	299793341	IOMJVBYSRKBOEB-LLVKDONJSA-N	279.405	2.894	0	50	CFAA	
CC(C)(C)OC(=O)Nc1ccc2c(c1)OCCNC2	575451850	NAYHRIFSHVNAOZ-UHFFFAOYSA-N	264.325	2.516	0	50	CFAA	
Fc1ccc([C@@H]2CCN(c3nnc4ccccn34)C2)cc1	826584900	GCSGFZUNULRCEU-CYBMUJFWSA-N	282.322	2.862	0	50	CFAA	
CCCNc1ccccc1C(=O)N1CC[C@H](C(C)(C)O)C1	584897499	ZEJVZRKGGUKVMR-ZDUSSCGKSA-N	290.407	2.742	0	50	CFAA	
O=C(CN1CCCCCCC1)NCCCC[C@@H]1CCCO1	584884159	FSJRSXFEGUUHEW-MRXNPFEDSA-N	296.455	2.718	0	50	CFAA	
Cc1ccc2ncc(CNC(C)(C)[C@@H](C)O)cc2c1	952877760	VBRLYRYMUWFMJU-GFCCVEGCSA-N	258.365	2.792	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)Nc1ccccc1N=S(C)(C)=O	891323711	MFHBSOINIIYTCW-NXEZZACHSA-N	266.366	2.640	0	50	CFAA	
Cc1cc(NCCn2nc(C(F)(F)F)cc2C)nc(C)n1	895425725	JPJAVWDTRZIVEL-UHFFFAOYSA-N	299.300	2.729	0	50	CFAA	
O=C(c1cc(C2CC2)[nH]n1)N1C[C@@H]2CC[C@]2(C(F)(F)F)C1	1776007808	YBRXHMUMLNAOIT-ZANVPECISA-N	299.296	2.702	0	50	CFAA	
CC(C)c1nnc(Cn2cnc3cc(F)c(F)cc32)o1	136637962	RLNVAVCGKWYVFH-UHFFFAOYSA-N	278.262	2.869	0	50	CFAA	
O=C(O)[C@@H](c1cccnc1)N1CCCc2ccccc2C1	584118928	QPDQENXPVGKKGZ-MRXNPFEDSA-N	282.343	2.656	0	50	CFAA	
O=C(O)[C@H]1CCC(=O)N(Cc2ccoc2)[C@@H]1c1ccccc1	584906727	QBYQDCQYPDDJAR-GOEBONIOSA-N	299.326	2.844	0	50	CFAA	
CCS[C@H]1CCCCN(C(=O)CC[C@@H]2CCCN2C)C1	585132386	VMJRMCSWQLMAQO-GJZGRUSLSA-N	298.496	2.995	0	50	CFAA	
COc1nc(C)cc(N[C@H](C)c2ncc(C)s2)n1	680621853	JFZFWSZLXGTFDY-SECBINFHSA-N	264.354	2.732	0	50	CFAA	
COc1ccc([C@@H](NC(=O)C2=CCOCC2)C2CC2)cc1	170597778	KWBDADIFMIMIRR-INIZCTEOSA-N	287.359	2.609	0	50	CFAA	
CC(=O)Nc1cncc(N(C)Cc2cccc(Cl)c2)n1	170597212	MGRIZLQVDUEGJV-UHFFFAOYSA-N	290.754	2.725	0	50	CFAA	
Cc1ccc2oc(NCC(=O)NCc3ccccc3)nc2c1	734142222	VOYPSZAAHJCEMW-UHFFFAOYSA-N	295.342	2.865	0	50	CFAA	
C[C@H]1CCN(C(=O)CCc2cnccn2)c2c(O)cccc21	281621936	PKQHKRDDXRTDAJ-LBPRGKRZSA-N	297.358	2.655	0	50	CFAA	
CC(=O)N[C@@H]1CCCN(C[C@H](C)c2ccc(F)cc2)C1	225404284	FFWLPXVTHTUGHH-BLLLJJGKSA-N	278.371	2.530	0	50	CFAA	
COc1ccc(Br)c([C@H]2CCCN2)c1	19505799	YGIHSRFFFWVFRQ-LLVKDONJSA-N	256.143	2.882	0	50	CFAA	
COc1cnc(NC(=O)N2CC3(CCC3)[C@H]2C(C)C)cn1	1615627378	SDBXVIFHIOIEHC-CYBMUJFWSA-N	290.367	2.528	0	50	CFAA	
Cc1nnc([C@@H](C)NC(=O)Nc2cccc3c2ccn3C)o1	1616035173	TUQQWGZHYNZVQC-SECBINFHSA-N	299.334	2.752	0	50	CFAA	
O=C(NCC1CCCCCC1)N1CCC[C@@H](CO)CC1	656175105	MDUXWOMFXPDDNV-OAHLLOKOSA-N	282.428	2.761	0	50	CFAA	
Cc1nc(N[C@H]2CCC[C@H](N)C2)ccc1Br	382449543	LZRDEOHEUMELNV-UWVGGRQHSA-N	284.201	2.834	0	50	CFAA	
C[C@H]1Cc2cc(-n3ccnc3-c3cnc[nH]3)ccc2O1	1772808979	HVXJKKSAVOQLQI-JTQLQIEISA-N	266.304	2.586	0	50	CFAA	
CC(C)CC1CN(C(=O)c2cc3ccc(O)cc3[nH]2)C1	1857529379	FGQJPOXBMWCJNA-UHFFFAOYSA-N	272.348	2.992	0	50	CFAA	
O=C1C[C@H]2CN(Cc3ccccc3-c3ccccc3)C[C@H]2N1	1857693051	GGCHPPTVKFJPLK-FUHWJXTLSA-N	292.382	2.674	0	50	CFAA	
CN(C)c1ncc(-c2nccn2[C@@H]2CCSC2)s1	1875244572	VDRBPBHENUWNPR-SECBINFHSA-N	280.422	2.751	0	50	CFAA	
CN(C)c1ccc(CN(C)c2ncnc3sccc23)cn1	301823023	HMVKDGXVFKUXPK-UHFFFAOYSA-N	299.403	2.789	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@H](N)C[C@H]1C)Cc1cccc(F)c1	408519143	FVACLIGPJJFFEJ-ZENOOKHLSA-N	292.398	2.733	0	50	CFAA	
O=C(Nc1cncc(F)c1)[C@@H]1[C@H]2Cc3ccccc3[C@H]21	626848199	KQADCWCBTWZEJW-RRFJBIMHSA-N	268.291	2.745	0	50	CFAA	
CC(C)c1cccc(C(=O)N2CCC[C@](C)(O)CC2)n1	336063464	UDZYKPKXNCEWJR-INIZCTEOSA-N	276.380	2.582	0	50	CFAA	
Cc1ccc(C2=NNC(=O)[C@H]3CCCC[C@@H]23)cc1C	20095307	PAHXNKGPLBSNRC-KGLIPLIRSA-N	256.349	2.944	0	50	CFAA	
CO[C@@H](COc1ccc(-n2cncn2)cc1)C1CCCC1	853670278	HXQWFZAUXPDVMU-INIZCTEOSA-N	287.363	2.851	0	50	CFAA	
CCOC(=O)c1ccccc1NC(=O)c1ccco1	102754	WQZMBDXRDBXHKH-UHFFFAOYSA-N	259.261	2.709	0	50	CFAA	
Nc1cccc(C(=O)Nc2ccc(N)cc2Cl)c1	227515	YKQYKPHEYABXIM-UHFFFAOYSA-N	261.712	2.757	0	50	CFAA	
CCCNC(=O)c1ccccc1NC(=O)c1ccco1	2836803	ONLXZAHYHMGETP-UHFFFAOYSA-N	272.304	2.672	0	50	CFAA	
COc1ccc(-c2noc(CNC(C)(C)C)n2)cc1	4487201	HZFZDMWAIJWOSE-UHFFFAOYSA-N	261.325	2.633	0	50	CFAA	
O=C(NCC(F)(F)F)Nc1ccc(-c2cc[nH]n2)cc1	158045439	JWUZEYBBYGNBMA-UHFFFAOYSA-N	284.241	2.761	0	50	CFAA	
Fc1ccccc1N1CCN(Cc2ccoc2)CC1	55543222	MSWKBZKLTLCZOP-UHFFFAOYSA-N	260.312	2.741	0	50	CFAA	
Cc1ncn(-c2ccc(NC(=O)CC3(CN)CC3)cc2)c1C	2325795458	GRIAGOLJLSBSCB-UHFFFAOYSA-N	298.390	2.557	0	50	CFAA	
Cc1cc(Cl)ccc1OCC(=O)NCc1ccco1	122608	ISWCJAMYYXOPGT-UHFFFAOYSA-N	279.723	2.937	0	50	CFAA	
Cc1c(CN2CCCC[C@@H]2C)c(=O)n(-c2ccccc2)n1C	183148	UBOCNBKJCORLRE-AWEZNQCLSA-N	299.418	2.859	0	50	CFAA	
CCCN(CCO)Cc1ccc(F)c(Br)c1	278994	UHYCIVZZCRRYBX-UHFFFAOYSA-N	290.176	2.793	0	50	CFAA	
COc1ccc(N2CCCC2=O)cc1Br	406413	GVMGOWUZEAIJPV-UHFFFAOYSA-N	270.126	2.585	0	50	CFAA	
Cc1ccc2nsnc2c1NC(=O)C(F)(F)F	812403	FAPHVDQDIAGCQH-UHFFFAOYSA-N	261.228	2.501	0	50	CFAA	
c1cc2c(cc1-c1noc(CC[C@H]3CCNC3)n1)CCC2	314489812	KKVDKQZQDPGWAS-LBPRGKRZSA-N	283.375	2.767	0	50	CFAA	
CCN1Cc2nnc(-c3ccccc3)n2[C@@H](CC(C)C)C1=O	2356135736	QUOSUVCTWIVJEJ-AWEZNQCLSA-N	298.390	2.894	0	50	CFAA	
O=C(O)[C@@H]1CS[C@@H](c2ccc(Cl)c(Cl)c2)N1	3910408	JFVLZAPPBGHGBP-IUCAKERBSA-N	278.160	2.782	0	50	CFAA	
CC(C)N(C(=O)[C@@H]1CC(=O)OC12CCCCC2)C(C)C	4110870	RWJQUBFLZXJGIU-ZDUSSCGKSA-N	281.396	2.898	0	50	CFAA	
FC(F)(F)c1cccc(OCCn2ccnc2)c1	4843114	BGAOYHSICJUUFL-UHFFFAOYSA-N	256.227	2.981	0	50	CFAA	
Cc1cccc(C(=O)NCc2nc(-c3ccccc3)no2)c1	4843340	NTYZAFDUIKTKHL-UHFFFAOYSA-N	293.326	2.975	0	50	CFAA	
COc1cc(C(=O)Nc2ccccc2)ccc1OC(C)=O	6700985	ZTMKPBICFGLMEQ-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
CC1(C)C(=O)[C@@]2(C(=O)N3CCc4ccccc43)CC[C@H]1C2	100770327	HRLTZEDTTMRRER-SCLBCKFNSA-N	283.371	2.971	0	50	CFAA	
Cc1cccc(CNC[C@H]2CC[C@H](C(N)=O)CC2)c1C	421358150	BBRHSYAQCVVLRA-SHTZXODSSA-N	274.408	2.685	0	50	CFAA	
COc1cc(C2CC(=O)CC(=O)C2)ccc1OC(C)C	100152824	ZIEUSLXWERFDGM-UHFFFAOYSA-N	276.332	2.888	0	50	CFAA	
CN(C)CCNCc1ccccc1OC1CCCC1	20500493	JKXNVFVZKXXUGJ-UHFFFAOYSA-N	262.397	2.659	0	50	CFAA	
CC[C@@H](CO)N(Cc1ccsc1)Cc1ccc(CO)o1	55413641	DZRSCJSDLFICRG-ZDUSSCGKSA-N	295.404	2.607	0	50	CFAA	
CCC[C@@H](C)CN1CCC(Cn2cc(COC)nn2)CC1	55283804	OUUUUYXSZCCELX-CQSZACIVSA-N	294.443	2.573	0	50	CFAA	
CO[C@H](C)CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C1	135198702	FXMCPOKPUAFEBV-OCCSQVGLSA-N	279.355	2.642	0	50	CFAA	
CCO[P@](C)(=O)CN(C)C[P@@](C)(=O)OCC	22016590	ZBEBMYYKVDEPRF-HOTGVXAUSA-N	271.234	2.722	0	50	CFAA	
CCN(CC)CCNc1ccc(-c2ccccc2)nn1	20737196	PHTOQODKFSGKRC-UHFFFAOYSA-N	270.380	2.897	0	50	CFAA	
CC[C@H](c1cccnc1)N(C)C1CCN(CC)CC1	65497440	PACKGWOANMLRMC-MRXNPFEDSA-N	261.413	2.949	0	50	CFAA	
CCOc1ccccc1-c1cc(C(=O)OC)n(C)c1	67473176	QANRQDLLYXEXER-UHFFFAOYSA-N	259.305	2.877	0	50	CFAA	
CC(=O)c1cccc(-c2cc(N)nc(N3CCCC3)n2)c1	65435334	JDMBVVWBHNCEGC-UHFFFAOYSA-N	282.347	2.529	0	50	CFAA	
CSCc1noc(CN[C@H]2CCCC(C)(C)C2)n1	67935307	WFRYEPQFBDGMHE-JTQLQIEISA-N	269.414	2.991	0	50	CFAA	
C[C@@H]1CN(CCSCc2ccccc2)CC[S@](=O)C1	241121832	JEELDIIOOVRKBY-KUHUBIRLSA-N	297.489	2.620	0	50	CFAA	
COC(=O)[C@H](C)N[C@H](C)c1nc2ccccc2n1C(C)C	132486027	RDJWTKGIAIYXST-NEPJUHHUSA-N	289.379	2.829	0	50	CFAA	
CC[C@@H]1CCN1c1nc(O)c2cnn(-c3ccccc3)c2n1	489078918	RXCGJHXWPIJUMF-LLVKDONJSA-N	295.346	2.510	0	50	CFAA	
C[C@@H](N)[C@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1	156300182	PZWFYXOOAPAOAD-MNOVXSKESA-N	295.452	2.640	0	50	CFAA	
CC(C)Cc1ccc([C@H](C)C(=O)N=c2cccn[nH]2)cc1	341761340	IWXOHBXMHQMHDC-ZDUSSCGKSA-N	283.375	2.839	0	50	CFAA	
Cc1ncsc1CCC(=O)NCCCOC1CCCC1	216484085	JKDVSGFUBUOXNA-UHFFFAOYSA-N	296.436	2.850	0	50	CFAA	
COc1ccc(C)cc1-n1ccnc1-c1ncc[nH]1	71749340	QHQWWDQACVNLBX-UHFFFAOYSA-N	254.293	2.579	0	50	CFAA	
CCc1ccccc1CN1CCC[C@H](CCC(N)=O)C1	72147510	INUWXFUYCGMGDY-CQSZACIVSA-N	274.408	2.727	0	50	CFAA	
CSc1cccc(F)c1CNC(=O)[C@@H]1[C@H]2CCCO[C@H]21	375927385	MOOWRVWACMEAIA-OWYVNGRQSA-N	295.379	2.589	0	50	CFAA	
Cn1c(CCCN[C@H]2CCCSC2)nc2ccccc21	183609807	QYSCANGLZXDUFP-ZDUSSCGKSA-N	289.448	2.991	0	50	CFAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	239046433	FRCLOZINLLEPFJ-ZPPJNMKPSA-N	299.370	2.711	0	50	CFAA	
COc1cccc(Cl)c1C(=O)N1CCC[C@H]([C@@H](C)N)C1	237265070	IQRTWWWZBWUZPL-MNOVXSKESA-N	296.798	2.548	0	50	CFAA	
Cc1noc(NCc2ccc(OC[C@@H]3CCCO3)cc2)n1	181519577	OTMWHYWRMZRIGL-AWEZNQCLSA-N	289.335	2.548	0	50	CFAA	
O=C1Nc2ccccc2/C1=C1/NC[C@@H](c2ccccc2)O1	252496703	PPGFGKCPMNZYSE-AQTLKONXSA-N	278.311	2.668	0	50	CFAA	
Cn1nccc1-c1ccnc2nc(CCC3CCCC3)nn12	263587717	KMDIYMNFAQXSTH-UHFFFAOYSA-N	296.378	2.648	0	50	CFAA	
CCOCC(=O)N[C@@H](c1ccncc1)c1ccccc1C	584896836	HYOZZGFUOBHKHH-KRWDZBQOSA-N	284.359	2.632	0	50	CFAA	
Cn1ccc2ccc(OC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)cc21	1875291396	XOFLXUOBWGUIRB-LPZDXIQQSA-N	269.344	2.981	0	50	CFAA	
CC[C@H]1C=CCN1Cc1cnc(N2CCCCC2)nc1	952969121	HUOJVARMFRQGPL-HNNXBMFYSA-N	272.396	2.617	0	50	CFAA	
CSCC1CCN(Cc2ccc(C(=O)O)cc2)CC1	244564043	CLOQQKKOVJGBSC-UHFFFAOYSA-N	279.405	2.960	0	50	CFAA	
CN(CCC(=O)O)[C@H]1CCC[C@H]1Cc1ccccc1	1776002288	ZOMSFPZTMKGPCK-GJZGRUSLSA-N	261.365	2.804	0	50	CFAA	
CC(C)=CCN1CC[C@H](c2ccc3c(c2)OCO3)[C@@H](O)C1	1565517025	CEXDKUUVFAAPAY-CABCVRRESA-N	289.375	2.532	0	50	CFAA	
C[C@@H]1CC(c2noc(Cn3cccn3)n2)C[C@@H](C)C1	274082389	RKVIRDUSWPXXLV-QWRGUYRKSA-N	260.341	2.854	0	50	CFAA	
CC(C)[C@H](NC(=O)c1cccc2cccnc12)C(C)(C)O	276831700	WKDMHRKBCGAMJO-HNNXBMFYSA-N	286.375	2.760	0	50	CFAA	
Cc1cc(NC(=O)Nc2cc([C@@H]3C[C@H]3C)n[nH]2)ccn1	192288403	FZSPJJUIJRVBHF-LDYMZIIASA-N	271.324	2.881	0	50	CFAA	
Cc1noc2ncnc(N3CCC[C@@H]3C3CCC3)c12	192450201	KZKJWZYMUPADAE-LLVKDONJSA-N	258.325	2.695	0	50	CFAA	
NC(=O)c1cc(NC(=O)[C@@H]2C[C@H]2C2CCCC2)ccc1F	649602575	FCMABIZJXIPPKY-NWDGAFQWSA-N	290.338	2.689	0	50	CFAA	
CC(C)Oc1cccc(CN2CCO[C@H](C(F)F)C2)c1	585080206	IENPVQZGIQPLEF-AWEZNQCLSA-N	285.334	2.940	0	50	CFAA	
O=C(c1ccc(Cl)c2occc12)N1CC(F)C1	935343998	WSPOHCGKUUPOAA-UHFFFAOYSA-N	253.660	2.880	0	50	CFAA	
C[C@H](NC(=O)c1cccc(Br)c1)[C@H]1CCCO1	1054471	VGGSHMQBFABOPC-JOYOIKCWSA-N	298.180	2.746	0	50	CFAA	
CCCc1nnc(NC(=O)c2ccoc2C)s1	12411476	YKXMOVXGQPBUPT-UHFFFAOYSA-N	251.311	2.644	0	50	CFAA	
O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1	5421296	IXIXXUYUTQTFIS-UHFFFAOYSA-N	272.329	2.519	0	50	CFAA	
C[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1	13004338	CQOLCKMEXVUCKC-LLVKDONJSA-N	286.306	2.583	0	50	CFAA	
CC(C)C1(CNC(=O)c2cccc3oc(O)nc23)CC1	408517203	CKDPHAARPTUWFY-UHFFFAOYSA-N	274.320	2.699	0	50	CFAA	
C[C@@H]1CC[C@]2(CCN(C(=O)CCCCc3c[nH]nn3)C2)C1	118989807	AJLFJLSHMWMBIG-CJNGLKHVSA-N	290.411	2.556	0	50	CFAA	
Cc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)sc1C	251987055	HPUYSHGPXOYLBU-NEPJUHHUSA-N	293.388	2.548	0	50	CFAA	
Cn1ccnc1[C@H]1CCN(C(=O)CCC2CCCC2)C1	364055334	JAHZALQBKJLMBG-AWEZNQCLSA-N	275.396	2.706	0	50	CFAA	
O[C@@]1(c2ccc(-c3cccc4c3OCC4)cc2)CCCNC1	904791277	GUWYTTIDDBLUSC-IBGZPJMESA-N	295.382	2.860	0	50	CFAA	
COc1ccc(SCC(=O)N2CCCCC2)cc1	20451735	YVSXOOHJFMNRGS-UHFFFAOYSA-N	265.378	2.800	0	50	CFAA	
Cc1nc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)oc1C	225451432	DJUFAQLPCAOSKV-AGIUHOORSA-N	278.352	2.509	0	50	CFAA	
CSCC1CCN(Cc2cncn2C2CC2)CC1	299769193	LLGSMMNSHHOIDB-UHFFFAOYSA-N	265.426	2.793	0	50	CFAA	
Cc1cc(N)nc(SC[C@@H](C)C(F)(F)F)n1	309290371	QAWQNFVJLTXGJX-RXMQYKEDSA-N	251.277	2.658	0	50	CFAA	
C[C@H](C1CCCCC1)N(C)C(=O)C1CC(C(=O)O)C1	668321630	XGHCGOBBXAAYSU-QFWMXSHPSA-N	267.369	2.524	0	50	CFAA	
Cc1cc(CN(C)C[C@H]2CCN(Cc3ccccc3)C2)n[nH]1	670465617	BGWQSJBQQQSXHU-QGZVFWFLSA-N	298.434	2.672	0	50	CFAA	
O=C(Nc1nccc(C2CC2)n1)Nc1c[nH]nc1C1CC1	2325781980	KKBRFCPAXQYWPW-UHFFFAOYSA-N	284.323	2.599	0	50	CFAA	
C[C@@H]1CCC[C@@H](N2CCN(C(=O)c3ccco3)CC2)C1	239053	VIVZJZMYIFYJPB-ZIAGYGMSSA-N	276.380	2.616	0	50	CFAA	
O=[S@@](C[S@](=O)c1ccccc1)c1ccccc1	243601	UDEYZSWVAXQISG-IAGOWNOFSA-N	264.371	2.560	0	50	CFAA	
O=C(Nc1cccnc1)c1ccc(Br)o1	290745	ONUBBYMZGJIYEH-UHFFFAOYSA-N	267.082	2.689	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1OC	301375	IWVGVUFXHMKTRI-JQFCIGGWSA-N	291.391	2.660	0	50	CFAA	
O=C(Oc1ccc2ccc(=O)oc2c1)c1ccco1	487729	MCGYPIOCZXKALM-UHFFFAOYSA-N	256.213	2.605	0	50	CFAA	biogenic
CC(=O)Oc1c(C(=O)O)cccc1-c1ccccc1	1681216	DFYLFXFLGUKTNL-UHFFFAOYSA-N	256.257	2.977	0	50	CFAA	
O=C(O)C[C@H]1CCCCN1C(=O)OCc1ccccc1	2577436	ZANJKHCIKGQECV-CYBMUJFWSA-N	277.320	2.652	0	50	CFAA	
O=C(Nc1ccc(F)c(Cl)c1)c1cnccn1	2737695	QCFMTMRGURNTJA-UHFFFAOYSA-N	251.648	2.521	0	50	CFAA	
CO[C@@H](C)Cn1ccnc1-c1cccc(-c2cnn(C)c2)c1	2356146575	MCTCOEGFPWNFDB-ZDUSSCGKSA-N	296.374	2.986	0	50	CFAA	
C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl	2872649	SOWXGSMJCJIUJC-NSHDSACASA-N	288.130	2.938	0	50	CFAA	
CCn1nc(C)c(Cc2c(C)nn(CC)c2C)c1C	3056919	WGUSDHWLAFHYNJ-UHFFFAOYSA-N	260.385	2.944	0	50	CFAA	
Cc1cccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)c1	2993880	PMKZTNUXWQKRAV-CYBMUJFWSA-N	282.343	2.811	0	50	CFAA	
Cc1ccc(-n2nnnc2CSc2ccccn2)c(C)c1	6719245	LZEBLNLEFQPAPZ-UHFFFAOYSA-N	297.387	2.966	0	50	CFAA	
Cc1ccccc1OCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	101749942	WQVAHPKRFZCAOX-MELADBBJSA-N	259.349	2.679	0	50	CFAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(C)o1	247953584	YYQRDTSEBYZFNO-XQQFMLRXSA-N	291.347	2.534	0	50	CFAA	
CCn1cc(CNC(=O)c2ccc(-c3ccccc3)[nH]2)cn1	67758156	WOXTZQPHRANWRB-UHFFFAOYSA-N	294.358	2.828	0	50	CFAA	
COc1cc(F)c(C(=O)NCc2csc(C)n2)c(F)c1	20864630	QNDRDHARVHUBAG-UHFFFAOYSA-N	298.314	2.668	0	50	CFAA	
OCc1c[nH]c(Cc2c(Cl)cccc2Cl)n1	62820547	DESJVDAHVFMBKL-UHFFFAOYSA-N	257.120	2.800	0	50	CFAA	
CC(C)(C)OC(=O)N(CCO)[C@H]1CCc2ccccc21	119573495	UAIRIZUDJQAZNC-AWEZNQCLSA-N	277.364	2.903	0	50	CFAA	
CC(C)(CN1C(=O)C2(CCCC2)N=C1O)C(F)(F)F	328594716	ADYAQFBVUIDUOO-UHFFFAOYSA-N	278.274	2.644	0	50	CFAA	
CN(C)Cc1ccccc1Oc1ccc2c(c1)C[C@H](CN)O2	67920909	GFHPSQTVYQKNRQ-MRXNPFEDSA-N	298.386	2.803	0	50	CFAA	
CCC[C@@H](C)c1nccn1CCCN1CCOCC1	67847785	ZOOZYSXICLOXBO-CQSZACIVSA-N	265.401	2.509	0	50	CFAA	
COc1ccc(-c2c[nH]c([C@H]3CC(=O)N(C(C)C)C3)n2)cc1	23231651	ZWVAMHLFYDQZMJ-ZDUSSCGKSA-N	299.374	2.810	0	50	CFAA	
CCCc1cc(NC[C@@]2(N(C)C)CCSC2)nc(C)n1	65398456	RQGPZMNCTNGHLC-HNNXBMFYSA-N	294.468	2.587	0	50	CFAA	
COC(=O)[C@@H](Cc1ccccc1)NCc1ccccc1	37855327	GVTZTBHOYNXMKJ-MRXNPFEDSA-N	269.344	2.561	0	50	CFAA	
Oc1cnnc(SCc2c(F)cccc2Cl)n1	150599	DUXRTQBHWWWBQP-UHFFFAOYSA-N	271.704	2.662	0	50	CFAA	
CC1(C)C[C@H](CNC(=O)NCC2=CCCCC2)CCO1	333533201	QOQUCOGBUWCLKS-CQSZACIVSA-N	280.412	2.991	0	50	CFAA	
C[C@H]1C[C@@H](N)CCN1C(=O)C[C@@H](C)c1cccc(F)c1	237497005	ICYMEUNLTNCLOL-XUJVJEKNSA-N	278.371	2.658	0	50	CFAA	
CSCC(C)(C)C(=O)Nc1cccc2c1OCC[C@H]2O	253397236	ROVUWWXFZCZBHI-GFCCVEGCSA-N	295.404	2.830	0	50	CFAA	
O=C(CCCc1ccc(F)cc1)NC[C@H]1CCCOC1	219298251	CIRCOAWLGGTAIP-CQSZACIVSA-N	279.355	2.691	0	50	CFAA	
O=C(Nc1cccc(F)c1)N1CC[C@@H](CN2CCCC2)C1	153246470	GBVYWCPLKOJNNU-ZDUSSCGKSA-N	291.370	2.775	0	50	CFAA	
Cc1cccc(C2(C(=O)Nc3nncn3C3CC3)CC2)c1	285801961	MWIUSGIVGACLOI-UHFFFAOYSA-N	282.347	2.592	0	50	CFAA	
O=C(CSc1ccncc1)N1CCC[C@@H]1c1ccccn1	215606058	FNAKKZUOERLZBU-OAHLLOKOSA-N	299.399	2.932	0	50	CFAA	
Cc1ccccc1N1C[C@H](C)N(Cc2ccoc2)CC1=O	82097904	NDYPTNKMCWDROD-AWEZNQCLSA-N	284.359	2.825	0	50	CFAA	
CC(C)(C)C[C@@H](O)CC(=O)N1CCOc2cc(F)ccc21	291409515	AJNUBVXYEUHXBB-LBPRGKRZSA-N	295.354	2.738	0	50	CFAA	
CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2cccn2C)C1	91951370	VDJOSGZUMBFLHU-KRWDZBQOSA-N	290.407	2.596	0	50	CFAA	
CCc1c(C)nc(N)nc1N[C@@H](C)c1ccc(C)cn1	95359229	YOCLQGGRKQOHRY-NSHDSACASA-N	271.368	2.806	0	50	CFAA	
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)c1cc2ccccc2o1	237455158	VFLIDVFLSWOXFT-PWSUYJOCSA-N	287.315	2.612	0	50	CFAA	
CC(C)(C)OC(=O)NCCCOCc1ccc(O)cc1	238142996	MBPSISNICKVXPO-UHFFFAOYSA-N	281.352	2.824	0	50	CFAA	
Cc1nccn1CCn1c(C)cc(=O)c2ccccc21	95379588	PUGWLUBOLHRVIY-UHFFFAOYSA-N	267.332	2.515	0	50	CFAA	
O=C(CCN1C[C@@H]2CCC[C@H](C2)C1)Nc1cccnc1	252506643	WBXZCJKIEASFNF-ZIAGYGMSSA-N	273.380	2.532	0	50	CFAA	
COc1ccc(-c2ccc(C(=O)O)o2)c(-n2cccn2)c1	534574467	RNFJDYHGCMEDPN-UHFFFAOYSA-N	284.271	2.839	0	50	CFAA	
CC(C)(O)[C@H]1CCN(Cc2cc3ccccc3[nH]2)C1	670469734	RYUAAYGSHNLITG-ZDUSSCGKSA-N	258.365	2.761	0	50	CFAA	
C=CC(=O)N(Cc1ccc(C)cc1)Cc1cc(C)n(C)n1	1875376178	NWGOMEYBVLEGFS-UHFFFAOYSA-N	283.375	2.752	0	50	CFAA	
CCc1nccn1CCC(=O)N1CCC[C@@H]1c1cccnc1	952969393	STQGSJFLAZGDLN-OAHLLOKOSA-N	298.390	2.594	0	50	CFAA	
C=CC(=O)Nc1c(C)nn(-c2ccccc2C)c1C	1776000180	KLDRNECBSQDBNG-UHFFFAOYSA-N	255.321	2.922	0	50	CFAA	
Clc1ccc(I)c2nccn12	40449901	DVKDPFPWSAJSNB-UHFFFAOYSA-N	278.480	2.592	0	50	CFAA	in-vitro
CC[C@@]1(CO)CCCN(c2nc3ccccc3[nH]2)C1	275060159	VXDVKHVEJBFOII-OAHLLOKOSA-N	259.353	2.552	0	50	CFAA	
CCNC(=O)c1cccc(-c2cccc(CC(=O)O)c2)c1	85477239	FBFDLRCJKCXOEF-UHFFFAOYSA-N	283.327	2.730	0	50	CFAA	in-vitro
c1cc([C@H]2OCCC[C@@H]2N[C@@H]2CCCSC2)ccn1	275560997	NXETWEHZXFGEIH-QLFBSQMISA-N	278.421	2.787	0	50	CFAA	
CCn1ccnc1[C@H]1OCC[C@@H]1NCc1sccc1C	275705005	XWGIPODEWILADA-JSGCOSHPSA-N	291.420	2.893	0	50	CFAA	
Cc1cc(I)cc(Cl)c1O	169796229	IUUKDIRULMFXBK-UHFFFAOYSA-N	268.481	2.959	0	50	CFAA	in-vitro
O=C(O)Cc1cccc(NC(=O)c2cccnc2Cl)c1	170675901	REPWBQODIZASSB-UHFFFAOYSA-N	290.706	2.614	0	50	CFAA	
COC(=O)[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1	91303188	MTIWDIYQTBHBSX-LBPRGKRZSA-N	297.395	2.977	0	50	CFAA	in-vitro
CC(C)(C)OC(=O)[C@H]1N[C@@H]1c1ccc(Br)cc1	95644397	GRXWSFQIYGHTOU-MNOVXSKESA-N	298.180	2.804	0	50	CFAA	in-vitro
CSCc1cccc(CNC(=O)c2ccncc2)c1	187683022	NGVUWNJTRRYFGC-UHFFFAOYSA-N	272.373	2.875	0	50	CFAA	
C[C@H](Oc1ccc(C(=O)NC[C@@H](C)O)cc1)c1ccccc1	187840412	DSGZRKIEIQMUMH-KGLIPLIRSA-N	299.370	2.937	0	50	CFAA	
Cc1cc(N2CCC(OC3CCCC3)CC2)ncn1	110410963	RTOXRTJHSPSRMG-UHFFFAOYSA-N	261.369	2.713	0	50	CFAA	
Cc1cc(NC(=O)N2CCC[C@@]2(CO)CC(C)C)ccn1	189824402	QMNINDHVHYVNNE-INIZCTEOSA-N	291.395	2.795	0	50	CFAA	
Cc1occc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1	193804474	WOQGUHQPUKEUCQ-INIZCTEOSA-N	298.386	2.840	0	50	CFAA	
O=C(/C=C/c1c(F)cccc1Cl)NC1=NCCS1	475507	IDKLQWQTMSORRA-SNAWJCMRSA-N	284.743	2.711	0	50	CFAA	
O=C(c1n[nH]cc1Cl)N1CC[C@@H]1Cc1ccccc1	1857531336	JZSREXPDZHLVOP-LLVKDONJSA-N	275.739	2.520	0	50	CFAA	
O=C(O)[C@@]1(n2ccnc2)CC[C@H](c2ccccc2)C1	1615613951	DNACIVDFBQEBRU-DZGCQCFKSA-N	256.305	2.631	0	50	CFAA	
CN(CCc1ccc(Cl)cc1)C1CCOCC1	20607623	ZCRMYZUTGMFIKA-UHFFFAOYSA-N	253.773	2.993	0	50	CFAA	
CC(C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1nccs1	5633308	YRPKODIXTILWAX-MNOVXSKESA-N	294.376	2.616	0	50	CFAA	
CC(=O)Nc1ccc(OCc2ccc3c(c2)OCO3)cc1	5347160	FQWRFBSGNMLMQU-UHFFFAOYSA-N	285.299	2.953	0	50	CFAA	
O=[S@@](Cc1ccccc1)CC(F)(F)C(F)F	5737204	KIGMDIWZXANGKF-MRXNPFEDSA-N	254.248	2.836	0	50	CFAA	
CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1O	13668425	NGVIYVPDKPVFHP-CHWSQXEVSA-N	267.756	2.716	0	50	CFAA	
FC(F)(F)C(F)(F)c1ncc(Br)cn1	169799203	UVIDYQPHVZLMDN-UHFFFAOYSA-N	276.990	2.893	0	50	CFAA	
CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2	1714282	WHAAPCGHVWVUEX-GGWOSOGESA-N	273.332	2.757	0	50	CFAA	endogenous,in-man
C[C@H]1CN(C(=O)/C=C/c2ccc(Cl)cc2)C[C@H](C)O1	4599295	NQTUZQVOBZEYMF-LHXDFBSTSA-N	279.767	2.989	0	50	CFAA	
CCc1nc(-c2ccc([C@@H]3CNC(=O)C3)cc2)ncc1C	1875250802	IBQHXLBDGRASPF-AWEZNQCLSA-N	281.359	2.618	0	50	CFAA	
O=C(O)c1cnc2c(Br)ccc(F)c2c1O	101030503	PYLPYUFSELJLEK-UHFFFAOYSA-N	286.056	2.540	0	50	CFAA	in-vitro
CCc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	291437	LHKPBRVLFORIKT-STQMWFEESA-N	273.332	2.855	0	50	CFAA	
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(C(=O)O)nc1	237855008	OLTIYTQQRMJIMZ-UHFFFAOYSA-N	296.326	2.681	0	50	CFAA	
N[C@H](CC1CCCCC1)C(=O)N[C@H]1C[C@@H]1c1ccccc1	261746744	SSNWCEZBVVDBRS-ZACQAIPSSA-N	286.419	2.956	0	50	CFAA	
COC[C@@H]1CCCN(c2cc(C)nc(-c3ccccn3)n2)C1	264872996	BDXNTUTVELAABV-CQSZACIVSA-N	298.390	2.710	0	50	CFAA	
CC[C@@H]1CN([C@H](C)C(=O)O)CC[C@H]1c1ccccc1	267059503	SPDSXJSANDXCLR-UMVBOHGHSA-N	261.365	2.975	0	50	CFAA	
Cc1cc(Cc2nc([C@H]3Cc4ccc(F)cc43)no2)no1	904136676	PCCWRGXUYFCTTA-ZDUSSCGKSA-N	285.278	2.784	0	50	CFAA	
C=CC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1	1120461110	XKOVTZHXONKRAZ-UHFFFAOYSA-N	283.331	2.629	0	50	CFAA	
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(F)cc1	101444802	OKDFUBBLRJMEHI-VDUILEQBSA-N	277.295	2.511	0	50	CFAA	
Cn1nc(-c2ccc(C(F)(F)F)nc2)nc1C1CC1	2100483514	AXTCHTUKOFSSJR-UHFFFAOYSA-N	268.242	2.773	0	50	CFAA	
Cc1cccc([C@@H](O)C(=O)N(C)Cc2ccccc2C)c1	2325779133	IMTJPZLDLRCVDD-QGZVFWFLSA-N	283.371	2.995	0	50	CFAA	
CN(C)C(=O)c1cccc(NCc2ccnc3[nH]ccc23)c1	2325853862	FAOBZZFQFCCLAY-UHFFFAOYSA-N	294.358	2.877	0	50	CFAA	
CN(C(=O)c1ccncc1)C1CC(C)(C)N(C)C(C)(C)C1	36829	RFAHOXGEVRTOJA-UHFFFAOYSA-N	289.423	2.805	0	50	CFAA	
Nc1ncnc(Nc2ccc(Cl)c(Cl)c2)n1	89484	CCDBTJZGUUILTG-UHFFFAOYSA-N	256.096	2.504	0	50	CFAA	
O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cnnn2)cc1	199644	XUUBEQAYIPHSJT-UHFFFAOYSA-N	299.721	2.568	0	50	CFAA	
CCC[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1	444132	IYPVKQFMVHZOOK-CYBMUJFWSA-N	278.371	2.911	0	50	CFAA	
CC(C)(C)c1cc(O)c(S(N)(=O)=O)c(C(C)(C)C)c1	449226	MBLULWGZYDLOKZ-UHFFFAOYSA-N	285.409	2.635	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2	1055455	HGMMLVXDYWALMS-QMMMGPOBSA-N	288.303	2.511	0	50	CFAA	
O=C1CSC(=O)N1c1ccc(Br)cc1	1232432	ISHLSHHPUIILNI-UHFFFAOYSA-N	272.123	2.649	0	50	CFAA	
O=C1C(=O)N(Cc2ccccc2F)c2ccccc21	2810528	HOPOKHJZWPDLNS-UHFFFAOYSA-N	255.248	2.555	0	50	CFAA	
O=C(O)Cn1c(-c2ccccc2)nc2ccccc21	2929382	YIZCZAATUVLJSG-UHFFFAOYSA-N	252.273	2.788	0	50	CFAA	
Cc1c([C@H](C)NC(=O)Nc2ccc(F)cc2F)cnn1C	4196683	DEWZVPZJPNOHNJ-QMMMGPOBSA-N	294.305	2.889	0	50	CFAA	
Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1	43465288	WINHLTQNRABBSW-UHFFFAOYSA-N	255.252	2.515	0	50	CFAA	in-vitro
O=S(=O)(Cc1ccccc1)NCCCc1ccccc1	10110357	KUWRHSCDGJXTIX-UHFFFAOYSA-N	289.400	2.739	0	50	CFAA	
Cc1cc(C)cc(NC(=O)CC(=O)NCc2ccccc2)c1	55576131	VOAITUCUPFWNRI-UHFFFAOYSA-N	296.370	2.948	0	50	CFAA	
CCOc1ccc(CN[C@@H]2CN3CCC2CC3)cc1Cl	20477527	BOFIPTWLHOJEFT-OAHLLOKOSA-N	294.826	2.923	0	50	CFAA	
O=C(O)C1(c2ccccc2Br)CCC1	55336238	YQKIWDAWRORBMI-UHFFFAOYSA-N	255.111	2.955	0	50	CFAA	
FCCn1cnc(-c2ccccc2)c1-c1ncc[nH]1	67841805	LKRVHXLDUZDEKY-UHFFFAOYSA-N	256.284	2.910	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCC[C@H](C(N)=O)C1	23281285	QEMBANSDAFYAQF-AWEZNQCLSA-N	298.386	2.546	0	50	CFAA	
Cc1csc2c(N3CCN4CCCC[C@H]4C3)ncnc12	248820015	DXNQDWWBTWMUBJ-LBPRGKRZSA-N	288.420	2.674	0	50	CFAA	
CC(C)c1cc(-c2nn3c(C(C)(C)C)nnc3s2)[nH]n1	22504364	CCUKDQWVHQNEML-UHFFFAOYSA-N	290.396	2.997	0	50	CFAA	
O=C(CCN1CCCCC1)c1ccc2c(c1)OCCO2	296967	YWZSWWAPRIIPNW-UHFFFAOYSA-N	275.348	2.517	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccnc1)CC2=O	531324	ZZPIBFPKCFGZFI-CVEARBPZSA-N	272.348	2.806	0	50	CFAA	
Cc1cc(=NC(=O)N[C@H]2c3ccccc3CC[C@H]2C)[nH]n1C	331799267	RZNKMDCMJAZSQB-BDJLRTHQSA-N	298.390	2.596	0	50	CFAA	
CCN(C)c1ccc(CNCc2cnc(C)s2)cn1	252481870	CUHRUJWQNMDYSV-UHFFFAOYSA-N	276.409	2.592	0	50	CFAA	
Cc1cc2cc(CNC(=O)c3cncs3)ccc2[nH]1	354453873	GQVAQMKRRUHTHL-UHFFFAOYSA-N	271.345	2.863	0	50	CFAA	
CNC1CCN(C(=O)/C=C/c2ccc(C)c(Cl)c2)CC1	237086465	YHRWQKMQEOAMIN-AATRIKPKSA-N	292.810	2.872	0	50	CFAA	
COc1cc(F)c(CN(C)Cc2ncc(C)[nH]2)cc1OC	214968535	YMIZOXSQKQEDQZ-UHFFFAOYSA-N	293.342	2.506	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC(CO)(c2ccccc2)CC1	34063818	RSJVNHQETHAMJH-UHFFFAOYSA-N	291.391	2.948	0	50	CFAA	
Cc1nc([C@@H](C)Nc2ncnc3[nH]cnc23)c(C)s1	32516083	QSNYOUBEXNPHGX-ZCFIWIBFSA-N	274.353	2.599	0	50	CFAA	
CCCOc1ncccc1CNC(=O)N[C@H]1CCC[C@H]1F	454525255	SKMGEDFIUNKFMD-OLZOCXBDSA-N	295.358	2.560	0	50	CFAA	
Cc1ccsc1-c1nccn1CCN1CCCOC1=O	72163664	YISWHTMMQFATCJ-UHFFFAOYSA-N	291.376	2.762	0	50	CFAA	
CC[C@H]1CCCN1C(=O)C[C@H](C)c1c(C)n[nH]c1C	343254810	UNOIXZCVAWACDY-GWCFXTLKSA-N	263.385	2.921	0	50	CFAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@@](C)(CN)C2)cc1	262172922	YQXXEBDNDAERBQ-SFHVURJKSA-N	288.435	2.860	0	50	CFAA	
Cc1nc(C2CC2)oc1C(=O)N1CC[C@@]2(CCCOC2)C1	375543342	QEMNEXWVWJOHGB-INIZCTEOSA-N	290.363	2.503	0	50	CFAA	
C[C@@H](c1ncc(C(C)(C)C)o1)N(C)Cc1cnccn1	177245165	VKPDEBACMBLVSI-NSHDSACASA-N	274.368	2.955	0	50	CFAA	
COC[C@@H]1CCCN(C(=O)c2ccc(OC)cc2C)C1	222312729	WUERWJYIIMFAFH-CYBMUJFWSA-N	277.364	2.502	0	50	CFAA	
O=C(N[C@H]1C[C@H](Oc2ccccc2)C1)c1conc1C1CC1	618418718	RAPILAMBAQJPIH-MQMHXKEQSA-N	298.342	2.892	0	50	CFAA	
O=C1NCCCc2[nH]c(-c3ccc4sccc4c3)nc21	95390496	SXVHWCBSCIAAOG-UHFFFAOYSA-N	283.356	2.967	0	50	CFAA	
Cc1cc(C(=O)NC2(CO)CCCC2)nc2ccccc12	182699924	XXYAUJHVCGZEAD-UHFFFAOYSA-N	284.359	2.578	0	50	CFAA	
Cc1cc(C(=O)NCc2ccc(F)c(F)c2)cc(C)n1	97641832	BCGOAPWEECOAPT-UHFFFAOYSA-N	276.286	2.907	0	50	CFAA	
COC[C@H](C)C(=O)N1CCC[C@H]1CC(=O)c1ccccc1	267988277	JTRLYCMOLHKWIC-ZFWWWQNUSA-N	289.375	2.533	0	50	CFAA	
O=C(CC12CC3CC(CC(C3)C1)C2)NCCc1cnccn1	91663008	NZAXPUQZPSRXKT-UHFFFAOYSA-N	299.418	2.742	0	50	CFAA	
Cc1cc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)c1	247864352	HSXXQXPUMKRECU-BYNSBNAKSA-N	281.355	2.923	0	50	CFAA	
CC(C)(C)NC(=O)c1c(O)cccc1C(F)(F)F	261494194	RSCMXYARDGNHEL-UHFFFAOYSA-N	261.243	2.939	0	50	CFAA	
CC(C)c1cc(NC(=O)c2n[nH]c3ccccc23)n(C)n1	1940198345	HYFJFOSZPNWZPR-UHFFFAOYSA-N	283.335	2.672	0	50	CFAA	
O=C(NCCCc1ccccc1F)c1cc(C(F)F)[nH]n1	640253929	ZVANJUBFZQFCBV-UHFFFAOYSA-N	297.280	2.849	0	50	CFAA	
Cc1nc(COCc2ccccc2)n(CC(F)(F)F)n1	825693450	JCAKJRUNFWKWFV-UHFFFAOYSA-N	285.269	2.866	0	50	CFAA	
Cc1ccccc1C1(NC(=O)CCCc2cn[nH]c2)CC1	584895936	ZQVHZDVOXRUEJN-UHFFFAOYSA-N	283.375	2.846	0	50	CFAA	
N=c1ccnc(NCC2(c3ccccc3F)CCCC2)[nH]1	584900734	RYBNPZUVRAGEAV-UHFFFAOYSA-N	286.354	2.952	0	50	CFAA	
C[C@@H](C[C@@H]1CCCO1)C(=O)N1CCCCc2cccnc21	1875269695	VTBZZFYFJQQUAI-ZFWWWQNUSA-N	288.391	2.956	0	50	CFAA	
C[C@H]([C@@H]1CCCO1)N(C=O)Cc1ccc(Cl)cc1	1875324802	BNLINXOMZRKPEF-RISCZKNCSA-N	267.756	2.866	0	50	CFAA	
Cc1cnn(C(C)C)c1NC(=O)Nc1cncc(F)c1	1875325164	SEZUMWKPDXFXBC-UHFFFAOYSA-N	277.303	2.951	0	50	CFAA	
CC[C@@H](CCO)CN[C@H]1CCCN(C)c2ccccc21	1775991465	MFPRQJIRZVJEOZ-HOCLYGCPSA-N	276.424	2.956	0	50	CFAA	
COc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1OC	41402945	UVONQRUJJUHHEM-UHFFFAOYSA-N	271.272	2.805	0	50	CFAA	
CC1(C)CCCN(C(=O)NO[C@@H]2CCCCO2)CC1	166894426	BRZRPTAUXHAZNZ-GFCCVEGCSA-N	270.373	2.666	0	50	CFAA	
c1ccc2c(c1)CC[C@H](NC[C@@H]1CCc3nccn3C1)C2	275447704	GEXQKRUZVQLNHN-YOEHRIQHSA-N	281.403	2.593	0	50	CFAA	
CSCc1cccc(CNC(=O)N2CCSCC2)c1	186912171	QVVVOBHYTHFZCS-UHFFFAOYSA-N	296.461	2.808	0	50	CFAA	
CNC[C@@H](C)C(=O)N(C1CC1)[C@H](C)c1ccccc1F	170048789	AHKBMTMDMPLUFR-VXGBXAGGSA-N	278.371	2.733	0	50	CFAA	
O=S(=O)(NCc1cc2ccccc2o1)c1cccs1	170278892	KFEDQLSRDJSPGW-UHFFFAOYSA-N	293.369	2.973	0	50	CFAA	
COc1nccc(NC(=O)N2C[C@@H](C)[C@H]2c2ccccc2)n1	278621088	NIHVOKAKGVRMKR-RISCZKNCSA-N	298.346	2.710	0	50	CFAA	
O=C(N[C@@H]1CCCc2c(O)cccc21)c1ccco1	170611458	FZHAQDZXAMXHRU-GFCCVEGCSA-N	257.289	2.793	0	50	CFAA	
CC(C)n1cc(CNc2ccc(-c3ncn(C)n3)cc2)cn1	190874236	YIUJZHKQCWIBMR-UHFFFAOYSA-N	296.378	2.872	0	50	CFAA	
CCn1c(NC(=O)[C@@H]2CCCO[C@H]2C)nc2ccccc21	191718967	LOPVVYOANZWSSI-NWDGAFQWSA-N	287.363	2.810	0	50	CFAA	
COc1cc(NC(=O)Nc2cccc3[nH]ccc23)ncn1	192286175	HBNWEBHFHRKTKV-UHFFFAOYSA-N	283.291	2.611	0	50	CFAA	
O=C(N[C@@H]1CCOC1)N1CCC[C@@H]1CC1CCCC1	654503790	GYGBPAIEZOKVNR-ZIAGYGMSSA-N	266.385	2.530	0	50	CFAA	
c1ccc(-c2ccc(Cn3cc(C4CC4)nn3)cn2)nc1	664124198	OZGXOWVPSUNNDD-UHFFFAOYSA-N	277.331	2.661	0	50	CFAA	
CC(C)Sc1nnc(NC(=O)C2CCC2)s1	1506427186	LAJGSJPVOBLWBE-UHFFFAOYSA-N	257.384	2.777	0	50	CFAA	
OCCN(CCc1ccc(O)cc1)Cc1ccc(F)cc1	1506415386	XRBJZOXPJCHGMO-UHFFFAOYSA-N	289.350	2.568	0	50	CFAA	
Cc1ccccc1[C@@H](CNc1nccnc1N(C)C)N(C)C	1529169286	TUKCLNBOUCCOHN-OAHLLOKOSA-N	299.422	2.566	0	50	CFAA	
Cc1cc(C)n(C[C@@H](C)N(C)CCN(C)C2CCCC2)n1	1529113569	GDROZWIRNLWEDW-MRXNPFEDSA-N	292.471	2.695	0	50	CFAA	
CC1=CC2(CCN(Cc3nnc(C)s3)CC2)OCC1	1704336206	VPHQIAPZDUEOGT-UHFFFAOYSA-N	279.409	2.548	0	50	CFAA	
CCC[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H]1N(C)C	213251232	SHAUEOAOYGPJEB-GJZGRUSLSA-N	290.407	2.577	0	50	CFAA	
Cc1ccc([C@@H]2CCCN2C(=O)NCc2nocc2C)o1	1616039218	YODYUFDMIIRMSX-ZDUSSCGKSA-N	289.335	2.931	0	50	CFAA	
N[C@@H]1C[C@H](c2nc(C3(c4ccccc4)CCC3)no2)[C@H]2C[C@H]21	1615058604	OZMUKFYEXQNVAD-LJISPDSOSA-N	295.386	2.990	0	50	CFAA	
Cc1ccc(CCC(=O)NC2(CF)CCOCC2)s1	456063542	SKKPRRHNJFKUMC-UHFFFAOYSA-N	285.384	2.624	0	50	CFAA	
CCC(CC)C(=O)N1CCC(c2ccnc(O)c2)CC1	1772710375	QKHPFYIQJSHZME-UHFFFAOYSA-N	276.380	2.929	0	50	CFAA	
Nc1cc(-c2nccn2-c2ccc3c(c2)COC3)ccn1	1775980002	RKUMJKSCIVVSBF-UHFFFAOYSA-N	278.315	2.547	0	50	CFAA	
COCc1nnc(N[C@H](C)COc2c(C)cccc2C)o1	1772711496	ZDZOYLTVHHVJJX-GFCCVEGCSA-N	291.351	2.712	0	50	CFAA	
Cc1ccc(OCCSc2ncnc3nc[nH]c23)cc1	5126424	YZBPKQBEEXHFCA-UHFFFAOYSA-N	286.360	2.832	0	50	CFAA	biogenic,in-vitro
Cc1cccc(NC(=O)[C@H](C)Sc2nccn2C)c1	5359205	YSPOYWUOTWJVBM-NSHDSACASA-N	275.377	2.848	0	50	CFAA	
FC(F)(F)Oc1ccccc1[C@@H]1NCCc2nc[nH]c21	12243826	HKXJDKJXHXHBBN-NSHDSACASA-N	283.253	2.543	0	50	CFAA	
CS[C@@]1(NC#N)NCCc2c1[nH]c1ccc(Cl)cc21	19819521	OUAWCRPKOLEIDL-CYBMUJFWSA-N	292.795	2.511	0	50	CFAA	biogenic
COc1cnc(C)cc1C(=O)N1CCC[C@@H]1c1cccnc1	1857678880	BYONINPOWJJLFZ-OAHLLOKOSA-N	297.358	2.771	0	50	CFAA	
CCc1nccc(-c2nccn2-c2cccc([C@H](C)O)c2)n1	1857738344	CRXRBNDEBGAMRO-LBPRGKRZSA-N	294.358	2.945	0	50	CFAA	
CCN(CCC(=O)O)C(=O)[C@@H]1C[C@H]1c1ccccc1Cl	237044534	PONXKGFQWACWEW-NWDGAFQWSA-N	295.766	2.767	0	50	CFAA	
C[C@H](N)C(=O)N(CCc1ccccc1)Cc1cccs1	151478925	SYYOFAZVXZXTBM-ZDUSSCGKSA-N	288.416	2.667	0	50	CFAA	
C[C@@H]1CCN([C@H](C)c2nc(-c3cccnc3)no2)C1	264935316	RCDWLYBNHWVMAQ-GHMZBOCLSA-N	258.325	2.534	0	50	CFAA	
O=C(O)c1cncc(C(=O)NC2(C3CCCCC3)CC2)c1	908351832	OGXULMURCCEODX-UHFFFAOYSA-N	288.347	2.623	0	50	CFAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccc(O)cc1	408615	UISWJBNKSFSJGT-NSHDSACASA-N	257.289	2.798	0	50	CFAA	
CCN(Cc1ccc(OC)c(F)c1)C(=O)C(F)(F)F	112020058	RCRGDDNYFYMSKL-UHFFFAOYSA-N	279.233	2.745	0	50	CFAA	
COc1ccc(OC)c(NC(=O)NC2CCCC2)c1	6726205	NSVGFCDPFMVTHD-UHFFFAOYSA-N	264.325	2.768	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)[C@H]1C(=O)O	235624774	AEIOZTFHYGWCFO-QPUJVOFHSA-N	299.729	2.804	0	50	CFAA	
NC[C@@H]1CCCN1C(=O)c1cc(F)c(Cl)cc1Cl	237963418	YGZMGFYASNRVAZ-ZETCQYMHSA-N	291.153	2.696	0	50	CFAA	
O=C(C1c2ccccc2Oc2ccccc21)N1CCOCC1	23096	QLHIAGHQNRHPBJ-UHFFFAOYSA-N	295.338	2.783	0	50	CFAA	
O=c1oc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1	196411	CSLXAVFESLPEPK-UHFFFAOYSA-N	291.665	2.736	0	50	CFAA	
COc1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1	432978	GOIXDKHAXLLIMV-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
CCc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccccc32)cc1	443062	CACBKRHORXSYLU-SFHVURJKSA-N	295.338	2.662	0	50	CFAA	
Cc1cccc(C[C@@H](O)C(Cl)(Cl)Cl)n1	1657473	TWTSKQISZZIJSH-MRVPVSSYSA-N	254.544	2.664	0	50	CFAA	
O=S(=O)(O)CCCSc1nc2ccccc2s1	1809738	XBNHRNFODJOFRU-UHFFFAOYSA-N	289.403	2.666	0	50	CFAA	in-vivo
COc1cc(NC(=S)Nc2cccnc2)cc(OC)c1	2362588	JSTOLLBVRXQYDF-UHFFFAOYSA-N	289.360	2.908	0	50	CFAA	
O=C(Cc1ccccc1)NCCSc1ccccn1	2984876	PCSMUHXGVZNXBH-UHFFFAOYSA-N	272.373	2.533	0	50	CFAA	
CCCC(=O)Nc1sc2c(c1C(=O)OC)CCC2	4038593	QLLSJQBHQUBJRK-UHFFFAOYSA-N	267.350	2.762	0	50	CFAA	
COc1ccc(CCN[C@@H]2CCCC[C@H]2OC)cc1OC	4838074	AGSMUKLNMPEAMR-HUUCEWRRSA-N	293.407	2.794	0	50	CFAA	
Cc1cccnc1NC(=O)CC[C@H]1COc2ccccc2O1	4855664	GSIIDOSYQOUXKM-ZDUSSCGKSA-N	298.342	2.949	0	50	CFAA	
CCOc1ccc(CC(=O)Nc2cc(C)on2)cc1	9218700	SITZUTRHZZTZLP-UHFFFAOYSA-N	260.293	2.563	0	50	CFAA	
CCN1CCC[C@H]1C(=O)NCc1ccc(F)cc1Cl	58590870	TWQTVFLLMHXYHC-ZDUSSCGKSA-N	284.762	2.580	0	50	CFAA	
C[C@@H]1CN([C@H](C)Cc2ccc(F)cc2)C[C@@H](C)O1	23280115	BYUQNZUEIVXXEE-JHJVBQTASA-N	251.345	2.866	0	50	CFAA	
O=C1CCc2c(Br)cc(Cl)cc2N1	170619910	MYUMFSKXEHZBTN-UHFFFAOYSA-N	260.518	2.987	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1ccncc1Cl	173516650	YRWOOEOIKOAQGO-UHFFFAOYSA-N	265.744	2.972	0	50	CFAA	
CN(C)Cc1ccc([C@H]2CCCN2Cc2ncc[nH]2)cc1	65526639	JKSVUUJMFWHEIG-MRXNPFEDSA-N	284.407	2.808	0	50	CFAA	
c1cncc(-c2n[nH]c(Cc3c[nH]c4ccccc34)n2)c1	67695815	XDQDNBLGPLZSQH-UHFFFAOYSA-N	275.315	2.939	0	50	CFAA	
OCc1cccc(Br)c1Br	114208587	KFBRMTXLZSLTBY-UHFFFAOYSA-N	265.932	2.704	0	50	CFAA	
COc1cccc(-c2cc(C(=O)N3CCC(C)(C)C3)[nH]n2)c1	123591157	LYTQSZDSWLFQRL-UHFFFAOYSA-N	299.374	2.957	0	50	CFAA	
C[C@@H]1c2ccccc2CN1C(=O)c1csc(O)n1	335333816	HHMYZLPALLFWJP-MRVPVSSYSA-N	260.318	2.566	0	50	CFAA	
COc1ccc(-c2ccc(CN3CCCC3)cn2)cn1	65404580	SUPHMVQUINWJFI-UHFFFAOYSA-N	269.348	2.748	0	50	CFAA	
O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12	38934	SZMQXDYEGKRZDG-UHFFFAOYSA-N	254.241	2.871	0	50	CFAA	biogenic
O=C(CCc1ccccc1)Nc1ccccc1C(=O)O	3155890	MNOIKDHVQKNPMT-UHFFFAOYSA-N	269.300	2.956	0	50	CFAA	in-vitro
C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)NC[C@H]2CCCO2)o1	252458526	OFUOXGCRRNFKAE-WRLIZRNFSA-N	275.348	2.711	0	50	CFAA	
Cc1ccccc1OC1CCN(Cc2ncc[nH]2)CC1	72417761	QPDMFMRLWWDNMW-UHFFFAOYSA-N	271.364	2.762	0	50	CFAA	
CC1(C)C[C@@H](CNC(=O)NCC2=CCCCC2)CCO1	333533200	QOQUCOGBUWCLKS-AWEZNQCLSA-N	280.412	2.991	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@H]1C	336151646	BNLKYYCSMDORGG-VXGBXAGGSA-N	256.349	2.906	0	50	CFAA	
Cc1ccsc1[C@H](CO)NC[C@@H](O)C1CCCCC1	355260088	AFKSHEXAYSMIPF-UONOGXRCSA-N	283.437	2.621	0	50	CFAA	
CN(Cc1ccc2cc(O)ccc2c1)Cc1cnccn1	216185598	MXNXVKZROKBTGR-UHFFFAOYSA-N	279.343	2.967	0	50	CFAA	
COc1cccc([C@H]2C[C@H](C)CN2CCn2ccnc2)c1	241316692	LUBNCXLQDUSJGG-WMLDXEAASA-N	285.391	2.975	0	50	CFAA	
Cc1nc(CC(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)cs1	246479488	CFUGOZLZDGJRMU-MRVWCRGKSA-N	295.404	2.741	0	50	CFAA	
CN(Cc1ccoc1)C[C@H]1CC[C@@H](Cc2ccncc2)O1	72459103	LPZYRFRQGLVXJU-DLBZAZTESA-N	286.375	2.897	0	50	CFAA	
CNc1nnc(SCc2nc(C)c(C)s2)s1	176122599	ZKNVAHWCNGTTPD-UHFFFAOYSA-N	272.424	2.945	0	50	CFAA	
CC1(C)[C@@H]2CN(C(=O)c3cnc(-c4cccnc4)s3)C[C@H]21	136845220	JGHDUKYQYSNGRX-VXGBXAGGSA-N	299.399	2.933	0	50	CFAA	
CC[C@@H](NC(=O)c1ccn(C)c1C)c1nccs1	195273753	HCSMABKEKIDAEN-LLVKDONJSA-N	263.366	2.671	0	50	CFAA	
c1ccc2c(N3CCO[C@H](C4CC4)C3)ccnc2c1	336365858	GIOLPQQYZCYMRF-INIZCTEOSA-N	254.333	2.850	0	50	CFAA	
CCOC(=O)[C@]1(N2CCCCC2)CCCC[C@H]1C	96026490	NWZRDHYUYXTYJP-HIFRSBDPSA-N	253.386	2.984	0	50	CFAA	
Clc1cccnc1-n1ccc(Br)n1	91696040	FRUVEMGREZOAGC-UHFFFAOYSA-N	258.506	2.683	0	50	CFAA	
COC(=O)CCC(=O)N1CCCC[C@H]1c1ccc(F)cc1	267734612	MKRUNYBGPPWHHF-AWEZNQCLSA-N	293.338	2.833	0	50	CFAA	
Cc1ccccc1[C@H](C(=O)NCCc1ccco1)N(C)C	95391403	MLCRGTNRNFLJLZ-MRXNPFEDSA-N	286.375	2.550	0	50	CFAA	
CC1(C)CN(Cc2c(Cl)cncc2Cl)C[C@]1(C)O	91650610	NLWQCNVCHWPQJE-ZDUSSCGKSA-N	289.206	2.981	0	50	CFAA	
C[C@@H]1CCN(C(=O)NC[C@H]2CCN(C3CC3)C2)C[C@H](C)C1	246568434	MFWHXWPFJOZKPR-RBSFLKMASA-N	293.455	2.548	0	50	CFAA	
Cc1nc(NCc2cccs2)cc([C@H]2C[C@@H](O)C2)n1	244574889	CTCXTWOKHDMRNX-PHIMTYICSA-N	275.377	2.697	0	50	CFAA	
O=C(c1cncc(-c2cccc(F)c2F)n1)N1CCCC1	534654410	XIFLBYSBPYBYGP-UHFFFAOYSA-N	289.285	2.658	0	50	CFAA	
Cc1ccc2c(c1)SCC(=O)N2CC[C@H]1CCOC1	95363616	BWHZCXUFSQTDDX-LBPRGKRZSA-N	277.389	2.860	0	50	CFAA	
O=C(NCCC1=CCCCC1)c1cnc(C2CC2)nc1	294256621	GAMLBNPCGLFEOT-UHFFFAOYSA-N	271.364	2.974	0	50	CFAA	
CC[C@@H](C)NC(=O)N(C)Cc1cc(-c2ccccn2)no1	822635475	SZNISOCIMRXERU-LLVKDONJSA-N	288.351	2.677	0	50	CFAA	
C[C@@H](NC(=O)c1n[nH]c2c1CCCC2)C1=CCCCC1	820723354	GAGRIWDCHDTWAV-LLVKDONJSA-N	273.380	2.907	0	50	CFAA	
Fc1cc(Cl)cnc1Oc1ccc(-c2nn[nH]n2)cc1	584641184	OFJQIZJDPLXMGG-UHFFFAOYSA-N	291.673	2.847	0	50	CFAA	
CC(F)(F)CS(=O)(=O)c1cccc(Br)c1	585672415	QGEJZKAPWHPVLB-UHFFFAOYSA-N	299.136	2.878	0	50	CFAA	
Cc1ccc(OC2CN([C@@H](C)CCn3cccn3)C2)cc1	670444352	XUDKAXWCTVMYAW-HNNXBMFYSA-N	285.391	2.733	0	50	CFAA	
O[C@@H]1C[C@@H](C2CCCCC2)N(Cc2ccncc2)C1	685939492	XJAYRKLRCBTBSG-CVEARBPZSA-N	260.381	2.597	0	50	CFAA	
CN(c1nnc(C(C)(C)C)s1)[C@@H]1CCCC[C@H]1O	170085559	XQYAHLBDGAVFNV-NXEZZACHSA-N	269.414	2.575	0	50	CFAA	
CC/C(C)=C/c1nc(CC2(COC)CCOCC2)no1	1875286378	RTURDLIYJOEGDS-FMIVXFBMSA-N	280.368	2.869	0	50	CFAA	
COc1ccc(-n2nc(C)nc2[C@@H]2CC[C@H](OC)C2)cc1	1875331199	UZLHHASTSMTLCC-DOMZBBRYSA-N	287.363	2.867	0	50	CFAA	
CCC1=NO[C@H](C(=O)Nc2ccc3scnc3c2)C1	952973329	SBNVMBMDYWLSAW-NSHDSACASA-N	275.333	2.790	0	50	CFAA	
CCN(Cc1ccccc1)Cc1ncccc1C(=O)O	62182833	JPTUPPYHZXMVRM-UHFFFAOYSA-N	270.332	2.802	0	50	CFAA	
COC(=O)c1cc(O)c2c(c1Br)CCCC2	85210678	GPBUOGKTUHSZDN-UHFFFAOYSA-N	285.137	2.820	0	50	CFAA	in-vitro
CCc1noc(CC)c1CNC(=O)[C@H]1CCCO[C@@H]1CC	277019122	MQKFGVSSGXCHRY-SMDDNHRTSA-N	294.395	2.621	0	50	CFAA	
C[C@@H](NC[C@H](c1ccco1)N1CCCC1)c1ccn(C)n1	414059652	WWEJDVMKUUWDTK-UKRRQHHQSA-N	288.395	2.501	0	50	CFAA	
C[C@]12C[C@H]1CCC[C@@H]2NCc1ccc(Cn2cncn2)cc1	282283012	RTBIRENGDVWZPO-SQNIBIBYSA-N	296.418	2.995	0	50	CFAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@@H]1CCCSC1	190433193	WLDZXILAKCYIFY-RDBSUJKOSA-N	295.452	2.608	0	50	CFAA	
COc1ccc(C(=O)O)nc1-c1ccc(F)c(C)c1	1506414324	QMKNMUKDGDPTEO-UHFFFAOYSA-N	261.252	2.903	0	50	CFAA	
CCCO[C@H]1CCCN(C(=O)c2cccn2C2CC2)C1	1506403136	WHMLHUWQBDPYLW-AWEZNQCLSA-N	276.380	2.854	0	50	CFAA	
Cc1nc(-c2ccc3c(c2)CN(C)C3=O)ccc1F	1875245130	LFZFKIHSIZUACB-UHFFFAOYSA-N	256.280	2.782	0	50	CFAA	
CCC(CC)n1nccc1NC(=O)CN1CCC[C@@H](C)C1	1529152827	YRJFROHLDCFREP-CYBMUJFWSA-N	292.427	2.915	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(C(=O)CCC(F)(F)F)C2)n1	1857704244	KEGIAHVSZFDXEE-LLVKDONJSA-N	289.301	2.616	0	50	CFAA	
O[C@@H]1CCC[C@]12CCCN(Cc1ccc(F)cc1)C2	1704326174	ZQKGVVPSVGILAX-HZPDHXFCSA-N	263.356	2.953	0	50	CFAA	
O=C(O)c1ccccc1CN1CCOC2(CCCC2)C1	216170579	ZZLVWSBNDJHUQO-UHFFFAOYSA-N	275.348	2.530	0	50	CFAA	
Cc1cc(C)cc(NC(=O)c2c(Cl)cnn2C)c1	6727169	FQIHHJKHTDYJSI-UHFFFAOYSA-N	263.728	2.943	0	50	CFAA	
CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1	14984799	ZQZVWDXMUCTNRI-UHFFFAOYSA-N	271.357	2.587	0	50	CFAA	in-vitro
Cc1nsnc1C(=O)N1CCCC[C@H]1c1nccs1	1775983606	ORFZXQDFLSMZSC-VIFPVBQESA-N	294.405	2.670	0	50	CFAA	
CC1(C)[C@H](NC2CCN(C(C)(C)C)CC2)[C@@H]2CCO[C@H]21	251109602	BVTLXIGKCFSFJA-RRFJBIMHSA-N	280.456	2.652	0	50	CFAA	
Cc1occc1C(=O)N1CCN(CCc2ccccc2)CC1	16604117	VXYIJLXGCWGMOF-UHFFFAOYSA-N	298.386	2.589	0	50	CFAA	
C[C@@H](c1nc(Cc2cccs2)no1)n1cccn1	19740783	KHOVSNZOLLXYTI-VIFPVBQESA-N	260.322	2.528	0	50	CFAA	
CC1(NC(=O)Cc2ccc(O)c(Br)c2)CCC1	1857685586	YOKMFAGRVOMGJR-UHFFFAOYSA-N	298.180	2.756	0	50	CFAA	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)O)cc1	239159692	MPZZRRNQEALMEH-OSLXHZNNSA-N	297.354	2.702	0	50	CFAA	
Cn1ccc2cccc(Cc3noc(C4CSC4)n3)c21	904166467	WBSCMMWRGGJZQC-UHFFFAOYSA-N	285.372	2.983	0	50	CFAA	
CC[C@@]1(C(=O)NCc2ccc(SC)cc2)CCCN1	184107321	JEISSCRKOVQPFT-HNNXBMFYSA-N	278.421	2.557	0	50	CFAA	
CN1CCC2(CCN(Cc3ccncc3Cl)CC2)C1	67885232	QCFLJPRMIBSAJN-UHFFFAOYSA-N	279.815	2.653	0	50	CFAA	
O=C(O)c1csc(/C=C/c2cn(-c3ccccc3)nn2)n1	2325718213	UDJBQVXKXCBJNL-VOTSOKGWSA-N	298.327	2.592	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O	438677	OPLGDXIYOJUPRU-NWDGAFQWSA-N	259.305	2.601	0	50	CFAA	
COc1ccc(-c2cccc(C(=O)NCCC(=O)O)c2)cc1	464613	LQEOBHLMZSFHFQ-UHFFFAOYSA-N	299.326	2.567	0	50	CFAA	
COc1cc(O)c(C(=O)Cc2ccc(F)cc2)c(OC)c1	2522116	RAPKUFZCIOJKMJ-UHFFFAOYSA-N	290.290	2.974	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CCC(=O)O	2577440	BRQMDBOVDLUBAI-SNVBAGLBSA-N	257.330	2.641	0	50	CFAA	
COc1cc(C)ccc1OCC(=O)NC1CCCCC1	2629983	QIUXLWOSIHYWPU-UHFFFAOYSA-N	277.364	2.831	0	50	CFAA	
CN(CCOC(=O)c1ccccc1F)C(C)(C)C	2927504	PRGPBFOMMAKIFI-UHFFFAOYSA-N	253.317	2.713	0	50	CFAA	
COc1cccc(CCC(=O)NC(C)C)c1Cl	4542848	LXNOTHHYAHKSFD-UHFFFAOYSA-N	255.745	2.806	0	50	CFAA	
CN(C)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1	4895875	FBTXYVHZZOALMW-UHFFFAOYSA-N	298.342	2.776	0	50	CFAA	
CCc1cccc(C)c1NC(=O)C1CCN(C(C)=O)CC1	6731800	XQQITSOFSNUNGI-UHFFFAOYSA-N	288.391	2.754	0	50	CFAA	
O=S(=O)(NCc1cccs1)c1cc(F)ccc1F	6741820	NMKQBZLTJAMEBP-UHFFFAOYSA-N	289.328	2.505	0	50	CFAA	
COC(=O)c1cccc(C(=O)N(C)c2ccccc2)c1	10291371	ICKZROBAUGNEAX-UHFFFAOYSA-N	269.300	2.750	0	50	CFAA	
CN(Cc1noc(C2CC2)n1)[C@H]1CCc2ccccc2C1	114489363	FHLLGVDUGYXWRX-HNNXBMFYSA-N	283.375	2.936	0	50	CFAA	
CC[C@@H](N[C@H]1CCCc2sccc21)C(=O)OC	134975323	SULNIEUJXIJKLX-MNOVXSKESA-N	253.367	2.667	0	50	CFAA	
O=C1C[C@H]2C[C@H]1c1cc(I)ccc12	101002514	RVKINTBUCFHRHV-LDWIPMOCSA-N	284.096	2.835	0	50	CFAA	
CCOc1ncccc1-c1cc(-c2nc(C)no2)ccn1	67934540	AIRRSXHFNLKGSN-UHFFFAOYSA-N	282.303	2.901	0	50	CFAA	
Cc1nc(C)n(CCCN[C@H](C)Cc2ccccc2F)n1	65385920	OCLMECSJMJDIHZ-GFCCVEGCSA-N	290.386	2.645	0	50	CFAA	
Cc1cc(=O)c(OCc2cc(C(C)(C)C)on2)co1	331237355	HIUYLFCLIULDRI-UHFFFAOYSA-N	263.293	2.813	0	50	CFAA	
COc1cc(-c2cccc(-c3cc[nH]n3)c2)nc(OC)n1	20782742	BMSDYPIYSDWZFT-UHFFFAOYSA-N	282.303	2.551	0	50	CFAA	
CN(C)CCC(=O)c1ccc(Br)cc1	184531	RSRQDUSONVRSMB-UHFFFAOYSA-N	256.143	2.584	0	50	CFAA	biogenic,in-vitro
Cc1ccc2nc[nH]c(=NCCc3ccco3)c2c1	339879869	OPQBPKKODALAAC-UHFFFAOYSA-N	253.305	2.608	0	50	CFAA	
O=Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1	2513738	LQORWTDKWNXPCY-UHFFFAOYSA-N	285.324	2.691	0	50	CFAA	
Cc1cc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)no1	334301403	XLVGUEZGYAOEDX-SWLSCSKDSA-N	294.301	2.569	0	50	CFAA	
CO[C@]1(C)C[C@@H](NC(=O)c2c(F)ccc(O)c2F)C1(C)C	252492576	MPNQJNDUBFRUAO-MEBBXXQBSA-N	299.317	2.604	0	50	CFAA	
C/C(=C\c1ccccc1)CN1CCC(OCCO)CC1	354044567	KAPGDUQIKLXUEM-FYWRMAATSA-N	275.392	2.563	0	50	CFAA	
COc1ccc2cc(CNC(=O)c3cncnc3)ccc2c1	354495423	VDUMXAUSSQOKHG-UHFFFAOYSA-N	293.326	2.568	0	50	CFAA	
COC(C)(C)C[C@H](C)NC(=O)N[C@@H](C)c1cccc(O)c1	174864909	WLVAZPPDROEPCQ-RYUDHWBXSA-N	294.395	2.956	0	50	CFAA	
CS[C@H](CNC(=O)c1cccnc1)C(C)(C)C	343551759	OEBZQBVWSOJFJO-LLVKDONJSA-N	252.383	2.589	0	50	CFAA	
O=C(NCC1(COc2ccccc2)CC1)c1ccc[nH]1	71730555	RGUZXMNCZAWKJI-UHFFFAOYSA-N	270.332	2.604	0	50	CFAA	
CC(=O)Oc1csc(N(C(C)=O)c2ccccc2)n1	225092476	GEGMQKUPNQKUPF-UHFFFAOYSA-N	276.317	2.753	0	50	CFAA	
C[C@H](C(=O)NCc1ccc(C2CC2)cc1F)n1cccn1	292521860	UIHHRJJDIQXDER-LLVKDONJSA-N	287.338	2.777	0	50	CFAA	
COc1cc(-c2ccncc2F)cc(OC)c1OC	426563191	GGUSBWVSSJTWSP-UHFFFAOYSA-N	263.268	2.914	0	50	CFAA	
Cc1ncc(-c2ccc([C@@H](C)N3CCOCC3)cc2)[nH]1	426642884	KXVWPWWEQWUHMP-GFCCVEGCSA-N	271.364	2.778	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)C(=O)c1nc2ccccc2[nH]1	426444388	CPJWRPCPHUAJLA-GFCCVEGCSA-N	287.363	2.594	0	50	CFAA	
CCc1cc(NCc2cccc(OCCOC)c2)ncn1	95497293	STKSZOWSCMTESP-UHFFFAOYSA-N	287.363	2.676	0	50	CFAA	
c1ccc(COCCCc2nc([C@@H]3CCOC3)no2)cc1	96149310	CMGCWRGTQRNGTO-CQSZACIVSA-N	288.347	2.723	0	50	CFAA	
COc1ccc(-c2cccc(N(C)C)c2)cc1CO	426535724	VCDCVMUOHRECPX-UHFFFAOYSA-N	257.333	2.921	0	50	CFAA	
COc1ccc(C(C)=O)cc1NC(=O)NCC(F)(F)F	96161972	VZCLFISXZYWBHF-UHFFFAOYSA-N	290.241	2.582	0	50	CFAA	
Cc1ccc(N2CC[C@H](c3ccc(F)cc3)C2)nn1	95496620	SEDMSNZWPNRYFG-ZDUSSCGKSA-N	257.312	2.918	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N(Cc1ccc(Cl)s1)C2	91586862	WMDBKUNHYZMLRV-WDEREUQCSA-N	270.829	2.928	0	50	CFAA	
COc1cccc(C)c1-c1nc(-c2ccc(C)nn2)no1	91714004	OXFJBGNAMIRSBV-UHFFFAOYSA-N	282.303	2.819	0	50	CFAA	
Cc1cc(=O)c2cccc(-c3ccc(CO)cc3)c2[nH]1	96151355	BQNMLWNLAMYZJT-UHFFFAOYSA-N	265.312	2.996	0	50	CFAA	
c1cc(N2CCCC2)ccc1-c1nc([C@@H]2CCOC2)no1	96166834	YKJJAVRLQSGBJE-CYBMUJFWSA-N	285.347	2.841	0	50	CFAA	
Fc1ccc(N2CCC[C@H](CN3CCCCC3)C2)nc1	96138147	WGTKAQZQSWHFKB-CQSZACIVSA-N	277.387	2.923	0	50	CFAA	
CN1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C1CC1)C2	91770597	ZTBZOZNWRJPJMM-QGZVFWFLSA-N	298.430	2.877	0	50	CFAA	
C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	240228125	KGIWUTPPDONXEP-BGNCJLHMSA-N	267.328	2.555	0	50	CFAA	
COCc1ccc(C(=O)NCc2cc(C3CC3)on2)s1	534585468	HGJYLEFESDIQRY-UHFFFAOYSA-N	292.360	2.690	0	50	CFAA	
O=C(NCc1ccc(F)cc1)c1cnc(C2CC2)o1	639441040	APSDSTHJKZGUOM-UHFFFAOYSA-N	260.268	2.621	0	50	CFAA	
COCC1(Cn2cnc3c(C)cccc3c2=O)CCCC1	584888286	QBYSXDWJUQWPIQ-UHFFFAOYSA-N	286.375	2.912	0	50	CFAA	
Cc1cccc([C@@H](NC(=O)c2cc(C)nc(C)n2)C2CC2)n1	584890979	JAJRKFXKABYPSF-INIZCTEOSA-N	296.374	2.678	0	50	CFAA	
COc1ccc(CCc2ncnn2C(C)(C)C)cc1OC	670448992	PALROKRPVPYTOR-UHFFFAOYSA-N	289.379	2.836	0	50	CFAA	
CN(Cc1noc(C2CCC2)n1)c1cnc2ccccc2n1	670442287	GEUNVPMWXTZTOT-UHFFFAOYSA-N	295.346	2.917	0	50	CFAA	
NCc1cccc2c1CCCN2C(=O)c1ccc(F)cc1	1875337414	UIVZIMASMCVAAK-UHFFFAOYSA-N	284.334	2.877	0	50	CFAA	
Cc1ccc(CO)c(-c2cccc(C(=O)N(C)C)c2)c1	1875360744	ILBYUZDYGXGXSM-UHFFFAOYSA-N	269.344	2.856	0	50	CFAA	
CNC(=O)CCc1ccccc1NC(=O)c1occc1C	952974826	VISQCZNOWLEGNB-UHFFFAOYSA-N	286.331	2.519	0	50	CFAA	
CCC(C)(C)N1CCN(c2cc(C(F)F)ncn2)CC1	894429059	XQKDMLAGYWSQIE-UHFFFAOYSA-N	284.354	2.725	0	50	CFAA	
Oc1ccc(CN2CCN(c3ccccc3F)CC2)cc1	55542912	NTDSYVJLDIOOTK-UHFFFAOYSA-N	286.350	2.854	0	50	CFAA	
C[C@H]1OCCC[C@@H]1C(=O)Nc1ccnn1Cc1ccccc1	276717705	YWTPAGUTHZAPLH-HIFRSBDPSA-N	299.374	2.685	0	50	CFAA	
CC(=O)CCC(=O)N[C@H]1CCSc2c(F)cccc21	186439027	GRWSCABAAMSQJJ-LBPRGKRZSA-N	281.352	2.848	0	50	CFAA	
O=C1CCc2cc(Br)c(Cl)cc2N1	91692734	HGGUWHWVJPOCLK-UHFFFAOYSA-N	260.518	2.987	0	50	CFAA	in-vitro
COc1cccc2[nH]cc(CCN[C@@H](C)c3nccn3C)c12	170593087	JKZRXXREBHXWFZ-LBPRGKRZSA-N	298.390	2.803	0	50	CFAA	
O=C(CCCOc1ccccc1F)N1CCCCO1	170604274	FHIURDVOZDYSHT-UHFFFAOYSA-N	267.300	2.539	0	50	CFAA	
Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C	172095756	FDSFWEHYLAUGCZ-WBMJQRKESA-N	297.402	2.974	0	50	CFAA	
Cc1ccc(CNC[C@H]2CCCN2C)c(-c2cnn(C)c2)c1	282706122	QJYSHGRNMQYESU-QGZVFWFLSA-N	298.434	2.579	0	50	CFAA	
C/C(=C\C(=O)N1CC[C@H](N)C[C@H]1C)c1ccccc1F	585086677	PTBAFOLGFVCHDM-SDGMYFCLSA-N	276.355	2.567	0	50	CFAA	
CCCC(=O)N1CC[C@@H](C)[C@@H](CNC(=O)OC(C)(C)C)C1	408520756	VPQIXQVGJZVIGY-OLZOCXBDSA-N	298.427	2.796	0	50	CFAA	
CCOC(=O)[C@H]1CCCN(C[C@H](C)CC(C)C)C1	225563682	MHWLXAGRVWUKOX-KGLIPLIRSA-N	255.402	2.944	0	50	CFAA	
C[C@@]1(NC(=O)Nc2ccc3ccccc3n2)CCCOC1	640518874	LRHLCTNZAXRLDS-MRXNPFEDSA-N	285.347	2.925	0	50	CFAA	
COc1nccc2cc(NC(=O)N3CCCC3)ccc12	556516343	WBDVKONLYOJURP-UHFFFAOYSA-N	271.320	2.871	0	50	CFAA	
Cn1nccc1C(=O)N(Cc1ccsc1)c1cccnc1	193501157	QVYJRHMSKCNCJO-UHFFFAOYSA-N	298.371	2.724	0	50	CFAA	
O=C(Nc1n[nH]c(C2CCC2)n1)c1ccc2ccncc2c1	651725540	HSAPOUDGEJFGGG-UHFFFAOYSA-N	293.330	2.873	0	50	CFAA	
COc1ccnc(NC[C@@H](C)c2nc3ccccc3o2)n1	747227360	NKPCNZPWUGNHFO-SNVBAGLBSA-N	284.319	2.842	0	50	CFAA	
COc1cccc(-c2csc3nc[nH]c(=O)c23)c1	18206161	QGGLNUGOWVBAJC-UHFFFAOYSA-N	258.302	2.660	0	50	CFAA	
CSCC(=O)Nc1c(-c2ccccc2)c(C)nn1C	1506395857	OHBQVLFSPJMIQR-UHFFFAOYSA-N	275.377	2.697	0	50	CFAA	
O=C(O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1	230559	WCKFORMNIXDMCK-GXDHUFHOSA-N	285.274	2.681	0	50	CFAA	
COc1ccc(F)c(F)c1-c1nccn1CCC(C)(C)O	1857681583	GQRCZNQREYNENJ-UHFFFAOYSA-N	296.317	2.998	0	50	CFAA	
CC1(c2ccccc2C(=O)NCc2ncccc2O)CC1	1614420426	ZREKDLHVMUYEES-UHFFFAOYSA-N	282.343	2.769	0	50	CFAA	
CC[C@@]12C[C@H]1CN(C(=O)CCc1cc(Cl)no1)C2	1772806784	DXBBUFCVKORTDC-ZANVPECISA-N	268.744	2.519	0	50	CFAA	
COC(=O)Cn1c(COc2ccccc2)nc2ccccc21	15821391	YKOLPEIYEKWLSP-UHFFFAOYSA-N	296.326	2.788	0	50	CFAA	
Sc1nnc(CN2CCCCCC2)n1-c1ccccc1	19720385	JXMGAHGGUGHTQO-UHFFFAOYSA-N	288.420	2.932	0	50	CFAA	
Fc1ccccc1CNCCc1ccc2c(c1)OCO2	19721023	WUDGXPDCSCRIHO-UHFFFAOYSA-N	273.307	2.887	0	50	CFAA	
CCCC(CCC)C(=O)N1CC[C@@H](c2cnn(C)c2)C1	124178636	YMXVWXUSZJKIEZ-CQSZACIVSA-N	277.412	2.952	0	50	CFAA	
CC1(C)C[C@H](NCC(=O)Nc2ccccc2F)C(C)(C)O1	132584229	DGNPVJQOYSTNSP-ZDUSSCGKSA-N	294.370	2.700	0	50	CFAA	
Cc1ccccc1C(=O)N1CC(=O)Nc2ccccc21	2877056	MZBMVQYPGNZJLF-UHFFFAOYSA-N	266.300	2.594	0	50	CFAA	
Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2ccco2)c1	13710395	KXLUYLXXVYPWQU-ZDUSSCGKSA-N	273.332	2.980	0	50	CFAA	
C[C@@H]1C[C@@H](C(=O)O)CN(c2ncc(Cl)cc2Cl)C1	263262568	UYECTATVKBUJRJ-HTQZYQBOSA-N	289.162	2.935	0	50	CFAA	
O=C(NC[C@H](CC1CC1)C(=O)O)c1ccsc1Cl	668293598	FMFUQFSGSFHTFG-QMMMGPOBSA-N	287.768	2.632	0	50	CFAA	
NC(=O)[C@@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1	617676	FMARMUWIFYJZQJ-CYBMUJFWSA-N	297.358	2.569	0	50	CFAA	
CC(C)(C)OC1CC(N2N=C(CC3CC3)CC2=O)C1	2325764809	ODHTTXXPRQECNT-UHFFFAOYSA-N	264.369	2.721	0	50	CFAA	
COc1ccc(OCC(=O)Nc2cccc(F)c2)cc1	41851	HAJNLOFGRQHVJJ-UHFFFAOYSA-N	275.279	2.852	0	50	CFAA	
COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1	105960	XEJHCDNMHMPOBK-UHFFFAOYSA-N	285.299	2.719	0	50	CFAA	
OC[C@H]1CCCN1Cc1ccc(Cl)c(Cl)c1	212749	FTPJMCBZZRURAT-SNVBAGLBSA-N	260.164	2.950	0	50	CFAA	
CCc1nc(C)ccc1OCc1nc2ccncc2[nH]1	272827	JJJHDLRAZDLEFS-UHFFFAOYSA-N	268.320	2.803	0	50	CFAA	
Cc1ccc(O[C@H](C)C(=O)Nc2cc(C)on2)cc1	355862	BDQMVGVQAWJDAL-LLVKDONJSA-N	260.293	2.697	0	50	CFAA	
CC(=O)[C@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1	525475	DZNZFKVXGBBLCI-NSHDSACASA-N	260.289	2.766	0	50	CFAA	biogenic
Cc1ccn(-c2c(C)nc3ccccc3c2C(=O)O)n1	2538907	FQXCQCYEPLKWFQ-UHFFFAOYSA-N	267.288	2.736	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)NCc2ccco2)c1	2880881	FAVQRNNWCITGFA-GFCCVEGCSA-N	259.305	2.672	0	50	CFAA	
O=C(Nc1ccccc1Br)C(F)(F)F	3196882	YAIXIJZAVUCEAC-UHFFFAOYSA-N	268.032	2.950	0	50	CFAA	biogenic
CC(=O)Nc1nnc(CCCOc2ccccc2)s1	6702384	BDDUILXPDOMGJB-UHFFFAOYSA-N	277.349	2.508	0	50	CFAA	
CCOc1ccc(NC(=O)NCc2cccnc2)cc1	6715335	HOWOFANDHKLYHP-UHFFFAOYSA-N	271.320	2.802	0	50	CFAA	
CCc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1	6745843	WVAJQJMCGBKTDO-LLVKDONJSA-N	286.331	2.599	0	50	CFAA	
Nc1nc(Cl)nc2ccc(OC(F)(F)F)cc12	26899418	ODTFSGOAFFOWCH-UHFFFAOYSA-N	263.606	2.764	0	50	CFAA	
CCc1ccc(CN(CCOC)C(=O)c2cccnc2)cc1	55195812	MJDWDFBPBCMYRP-UHFFFAOYSA-N	298.386	2.933	0	50	CFAA	
Cc1cc(NC(=O)c2ccco2)ccc1N1CCOCC1	57351136	SLWHUZAVEKUEOT-UHFFFAOYSA-N	286.331	2.677	0	50	CFAA	
C1CCc2[nH]c([C@@H]3CCCN3CC3CCOCC3)nc2C1	328627604	GICHHXFNHOXUFO-INIZCTEOSA-N	289.423	2.852	0	50	CFAA	
C[C@H](N[C@@H]1CCC[C@@H]1c1ccccc1)c1nnnn1C1CC1	330133718	RGSCNUNXDFODOW-APHBMKBZSA-N	297.406	2.995	0	50	CFAA	
Cc1ccc2ccccc2c1N1C[C@H](C(=O)O)CC1=O	65463032	KIBGOKAPDJIEOF-GFCCVEGCSA-N	269.300	2.586	0	50	CFAA	
O=C(CC(F)(F)F)Nc1ccnn1-c1ccccc1	174197844	VAFLBJBLTIYOMQ-UHFFFAOYSA-N	269.226	2.763	0	50	CFAA	
COC(=O)c1ccc2nccc(Br)c2c1	35261366	ROTWWLOBDCESBP-UHFFFAOYSA-N	266.094	2.784	0	50	CFAA	
Cc1nnc([C@H](C)N2CC[C@@H](C)[C@@H](n3ccnc3)C2)s1	252516620	VHHKUNNWRMAQFJ-MDZLAQPJSA-N	291.424	2.687	0	50	CFAA	
CN(CC[C@H]1CCCCO1)C(=O)CCc1cccc(O)c1	215629623	UOFSBEUKIMSXLF-MRXNPFEDSA-N	291.391	2.742	0	50	CFAA	
Cc1ccc(C)c(CC(=O)N2CCC[C@H]2c2ncc[nH]2)c1	241588310	PBVZUPUWURHOEL-HNNXBMFYSA-N	283.375	2.933	0	50	CFAA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2ccc(N)nc2)C1	77505325	NHYGEGHVTUUEEO-HNNXBMFYSA-N	295.386	2.992	0	50	CFAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(NC(N)=O)cc1	241897375	TYEZYWWDAOWJJV-UHIISALHSA-N	289.379	2.732	0	50	CFAA	
CC(C)N(CCc1nccs1)C(=O)CC(F)(F)F	132367657	ONLWEAUGDMZYIE-UHFFFAOYSA-N	280.315	2.875	0	50	CFAA	
CO[C@@H](Cn1cnc2ccsc2c1=O)c1cccs1	32561740	MHWRJUCOTKNBPX-JTQLQIEISA-N	292.385	2.907	0	50	CFAA	
c1ccc2oc(CN3CCN4CCC[C@H]4C3)cc2c1	225331509	RLSLTUIIJGRIEC-AWEZNQCLSA-N	256.349	2.713	0	50	CFAA	
Cc1oncc1NC(=O)[C@H]1COc2ccc(Cl)cc2C1	160950994	FLQHWMBOLMSOSQ-SNVBAGLBSA-N	292.722	2.826	0	50	CFAA	
Oc1c(Cl)cccc1I	85223929	FQFHAEFUBKAIAH-UHFFFAOYSA-N	254.454	2.650	0	50	CFAA	
Cc1nc([C@H]2CCOC2)cc(N(C)Cc2ccccc2)n1	426678248	YIFBVEQXCOGGQQ-HNNXBMFYSA-N	283.375	2.925	0	50	CFAA	
CCc1cccc2c1N(CC(=O)Nc1c(C)n[nH]c1C)CC2	533523014	CRJHSRRAWBBNDF-UHFFFAOYSA-N	298.390	2.590	0	50	CFAA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)c1ccc(C)n1C(F)F)C2	426419892	COHWXBFOXFZCKM-PJXYFTJBSA-N	298.333	2.689	0	50	CFAA	
C[C@H](Cc1cn(CC2CCNCC2)nn1)c1ccccc1	95368616	CTZGTTJDUQUPIH-CQSZACIVSA-N	284.407	2.624	0	50	CFAA	
CCCn1nc2c(c1C)[C@@H]([C@H]1CC[C@@H](N)CC1)CC(=O)N2	244873516	WRLBSHBGRVKPPU-FRRDWIJNSA-N	290.411	2.545	0	50	CFAA	
Oc1ncnc2c(F)c(Br)c(Cl)cc12	261508301	RFAFUWAINQWMJO-UHFFFAOYSA-N	277.480	2.890	0	50	CFAA	
C[C@]1(C(=O)O)CCCN(Cc2cccc3cnccc23)C1	534582600	MMDMHFZAOZQKEW-KRWDZBQOSA-N	284.359	2.922	0	50	CFAA	
CC(C)(C)OC(=O)[C@H]1CCCN(c2ccc(C=O)o2)C1	725343515	CHIAMDWQNAWQEF-NSHDSACASA-N	279.336	2.650	0	50	CFAA	
COCCCC1CCN([C@H](C)CCn2cccn2)CC1	670472784	KTVPFWJWWLSFMU-OAHLLOKOSA-N	279.428	2.800	0	50	CFAA	
CC(=O)[C@@H]1COc2cccc(Br)c2C1	675063890	RYAHNWZGWAIGNJ-QMMMGPOBSA-N	255.111	2.589	0	50	CFAA	
CCc1nnc2ccc(N3CCC[C@@H]3C3CCCC3)nn12	271281070	GMRZDHRCQBCXDA-CYBMUJFWSA-N	285.395	2.846	0	50	CFAA	
Nc1nnc(SCC2([C@@H]3CCCCO3)CCC2)s1	952994821	VCLSHMGQPQASOU-VIFPVBQESA-N	285.438	2.952	0	50	CFAA	
O=C(c1cc2cccn2cn1)N1C[C@@H]2CCCCC[C@@H]21	1875271615	PEGAYEKGWFGGIC-WFASDCNBSA-N	269.348	2.739	0	50	CFAA	
CC1(CNC[C@@]2(CO)CC[C@@H]2c2ccccc2)CSC1	1875405816	OWSWCOIJAZBXHJ-NVXWUHKLSA-N	291.460	2.885	0	50	CFAA	
Cc1scc(C(=O)NC2CCN(C(C)C)CC2)c1C	16604921	KYFHGMAUHRBFPP-UHFFFAOYSA-N	280.437	2.968	0	50	CFAA	
CCC1(CC)C[C@H]1CNCc1c(CO)cnc(C)c1O	952981170	ZOEVGHZKWOAMFP-ZDUSSCGKSA-N	278.396	2.504	0	50	CFAA	
Cc1nc(C)c(CC(=O)N(C)CC2CCCC2)s1	895972701	FEEZXDZLOHSRNU-UHFFFAOYSA-N	266.410	2.951	0	50	CFAA	
C[C@@]1(C(=O)Nc2cccc(-n3cnnc3)c2)CC=CCC1	1355228090	PUGGRMBJDDMFTQ-MRXNPFEDSA-N	282.347	2.952	0	50	CFAA	
CC(=O)c1cc(CC(=O)NCc2csc(C)n2)cs1	19740290	NLWJNMISIVLJNF-UHFFFAOYSA-N	294.401	2.575	0	50	CFAA	
CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1	19536397	ZGSVISKQAACDOT-UHFFFAOYSA-N	272.314	2.843	0	50	CFAA	
COc1cccc2c(=O)n([C@H]3C[C@H]4CC[C@@H]3C4)cnc12	1565507498	DHVOYDPSASOJGA-LOWVWBTDSA-N	270.332	2.766	0	50	CFAA	
CCOCc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1	1319168198	WSDCJEMJKPCSLH-UHFFFAOYSA-N	295.346	2.942	0	50	CFAA	
O=C(O)c1c(Cl)ccc(Br)c1F	75914857	RMFKXLDHDDWWGR-UHFFFAOYSA-N	253.454	2.940	0	50	CFAA	in-vitro
COc1ccc(CNc2cnccn2)cc1SC	225406994	HEKJQBCMROKDIQ-UHFFFAOYSA-N	261.350	2.819	0	50	CFAA	
O=C(c1cnsn1)N(CC(F)F)c1ccc(F)cc1	193870013	XQDIOOPODKSJOW-UHFFFAOYSA-N	287.266	2.589	0	50	CFAA	
FC1(c2ccccn2)CCN(c2ncnc3[nH]ccc23)CC1	651354700	KJWFLOITUPENSY-UHFFFAOYSA-N	297.337	2.818	0	50	CFAA	
CCCO[C@@H]1CCCN(Cc2ccoc2C(=O)O)CC1	571768721	NDTHSWJMMFVHRT-CYBMUJFWSA-N	281.352	2.759	0	50	CFAA	
CN(C)c1ccc(CN2CCC[C@@H](C(F)(F)F)C2)cn1	584908313	CDMRKCCDCBYMCX-GFCCVEGCSA-N	287.329	2.922	0	50	CFAA	
CN(C)c1ccccc1CNC[C@@H]1CSCCS1	584907916	WZRXHJXIASYVPU-CYBMUJFWSA-N	282.478	2.691	0	50	CFAA	
CC(C)Oc1ccc(CCNC(=O)C2=CCSC2)cc1	585122071	MFLPLLURJFZCMJ-UHFFFAOYSA-N	291.416	2.806	0	50	CFAA	
CNc1nc(C)cc(N2CCC[C@@H](C(=O)CC(C)C)C2)n1	1529133965	IVBIKWXTENUEOT-CYBMUJFWSA-N	290.411	2.658	0	50	CFAA	
C[C@@H](c1ccccn1)N(C)Cc1ccc(CC(=O)O)cc1	1529189278	JWBVOIKBEOVZBE-ZDUSSCGKSA-N	284.359	2.902	0	50	CFAA	
CC(C)[C@@H]1NCC12CCN(Cc1ccccc1)CC2	757115591	HCHZOVDFSRMRQR-INIZCTEOSA-N	258.409	2.897	0	50	CFAA	
CC[C@](NC(=O)C(C)C)(C(=O)O)c1ccc(Cl)cc1	261986373	CNFDFWCUMJRLJF-CQSZACIVSA-N	283.755	2.802	0	50	CFAA	
Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)n1	455938	YAPIAJTXZIZKOS-ZHACJKMWSA-N	297.383	2.916	0	50	CFAA	
Fc1ccc(N2CCCN(Cc3cscn3)CC2)cc1	216243753	FQUIOPMFJHNRSN-UHFFFAOYSA-N	291.395	2.995	0	50	CFAA	
Cc1noc2nc3c(c(C(=O)N4C[C@H]5C[C@]5(C)C4)c12)CCC3	1772817472	QQJDWTWVXRSXAN-BMLIUANNSA-N	297.358	2.502	0	50	CFAA	
O=C(c1ccccc1F)N1CCN(C2CCCCC2)CC1	5022442	HBTXVHFCFYFEHX-UHFFFAOYSA-N	290.382	2.916	0	50	CFAA	
COc1ccccc1C(=O)NCCc1ccc(F)cc1	5465852	NBIFCQZSWDYHGA-UHFFFAOYSA-N	273.307	2.807	0	50	CFAA	
CCN(CC)c1ncccc1CNC(=O)c1ccc(C)nc1	11753587	HUQQRUDLWNJJHK-UHFFFAOYSA-N	298.390	2.561	0	50	CFAA	
COc1ccc(-c2noc(-c3ccncc3F)n2)cc1	122728136	QGOKDQKDTDJHNK-UHFFFAOYSA-N	271.251	2.946	0	50	CFAA	
C[C@@H](N)[C@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1	237341612	HQVQJLBWVFCUFF-PBHICJAKSA-N	296.414	2.968	0	50	CFAA	
Cn1nccc1C(=O)N1CCC[C@H]1CCc1ccccc1	363269770	LTERCAWSCKLQLL-HNNXBMFYSA-N	283.375	2.658	0	50	CFAA	
CC[C@H](Sc1ccccc1)C(=O)NN1CCCCC1=O	264630115	BABXPUOWJRVFNV-ZDUSSCGKSA-N	292.404	2.601	0	50	CFAA	
CCCN1CCC[C@H](C(=O)N2CCCC(F)(F)CC2)C1	912997559	FKPVGXFYXUOYAE-ZDUSSCGKSA-N	288.382	2.756	0	50	CFAA	
O=C(NC[C@@H]1CCCO1)c1cc(Cl)ccc1Cl	279207	VZGQPEWUNFQTLQ-VIFPVBQESA-N	274.147	2.902	0	50	CFAA	
O=C(NCCc1cccc(Cl)c1)c1ccncc1	461494	DECQAZKSZOAMNI-UHFFFAOYSA-N	260.724	2.708	0	50	CFAA	
CC(C)[C@@H](C)NC(=O)CN1CC[C@@H](c2ccccc2)C1	229720642	OFZKNLACSBIPCF-GDBMZVCRSA-N	274.408	2.637	0	50	CFAA	
CC(C)(C)N1CCC(N[C@@H]2CCC[C@H]3OCC[C@@H]23)CC1	230164069	MOINEFTZFLKOLB-ARFHVFGLSA-N	280.456	2.797	0	50	CFAA	
C[C@H](N)[C@H]1CCCN(C(=O)CCc2ccccc2Cl)C1	237411729	GMOFEKNKSDFPGA-JSGCOSHPSA-N	294.826	2.858	0	50	CFAA	
O=C(N[C@H]1CCCC2(C1)OCCO2)c1ccc(Cl)cc1	241170943	KCZVZNHBPAKYGS-ZDUSSCGKSA-N	295.766	2.756	0	50	CFAA	
CC(C)(C)OC(=O)N1c2cc(F)ccc2C[C@H]1C(=O)O	584881794	BFXSGMLVHFCVQA-NSHDSACASA-N	281.283	2.577	0	50	CFAA	
Cc1cccc(CN2CC[C@@](C(=O)O)(C(F)(F)F)C2)c1	113388110	GKFVPFXTYLUSFB-CYBMUJFWSA-N	287.281	2.834	0	50	CFAA	
COc1ccc(C(=O)c2nc3ccccc3n2C)cc1	103897	AXKFFRMTVGUAJS-UHFFFAOYSA-N	266.300	2.813	0	50	CFAA	
O=C(O)[C@H]1CS[C@@H](c2cccc3ccccc23)N1	138355	WSGHWUWDWJRTFR-OLZOCXBDSA-N	259.330	2.628	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1O)c1cccs1	174045	DLQJCCWCQOZSHB-UHFFFAOYSA-N	278.358	2.581	0	50	CFAA	
CC(C)C[C@H]1C[C@@](C)(c2csc(N)n2)OC1=O	181068	CEAWFPSZNRQZTF-UFBFGSQYSA-N	254.355	2.550	0	50	CFAA	
COc1ccc2ccccc2c1CN1CCC[C@@H]1CO	212733	LATGVFKWEFJIKK-CQSZACIVSA-N	271.360	2.805	0	50	CFAA	
Cc1ccnc(NC(=S)NC(=O)c2ccccc2F)c1	309191	LSBJMFQYCFODQI-UHFFFAOYSA-N	289.335	2.656	0	50	CFAA	
O=C(O)c1ccccc1C(=O)Nc1ccc(F)cc1F	398618	MKUBCZLQLAVFKZ-UHFFFAOYSA-N	277.226	2.915	0	50	CFAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccncc1	442567	IVOIMOYBUZRCNH-LLVKDONJSA-N	290.750	2.819	0	50	CFAA	
Cc1cc(OCc2nnc(N)s2)cc(C)c1Cl	615739	PLXIGBPJIFNDRU-UHFFFAOYSA-N	269.757	2.970	0	50	CFAA	
CCn1c(S)nnc1-c1cc(Cl)ccc1OC	1297054	JQCJLZNTDPXCNE-UHFFFAOYSA-N	269.757	2.916	0	50	CFAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCCC1)CC2=O	2703306	UDFWTAUSNQYSLW-CVEARBPZSA-N	263.381	2.784	0	50	CFAA	biogenic
CN(C)C(=O)c1ccccc1-c1ccc(CCN)cc1	2356169064	KDRLRWGWSXWYNM-UHFFFAOYSA-N	268.360	2.557	0	50	CFAA	
CCOc1ccc(NC(=O)CN2CCCCCC2)cc1	6656849	XKQQCFHVWTWNOK-UHFFFAOYSA-N	276.380	2.900	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)c1c(Cl)cnn1C	6725543	XNYMEZOWQQYMRX-UHFFFAOYSA-N	267.691	2.773	0	50	CFAA	
Cn1nc(Nc2cc(N3CCCC3)cnn2)c2ccccc21	23541808	UQAROUVTODWTNI-UHFFFAOYSA-N	294.362	2.707	0	50	CFAA	
Cc1cccc(NC(=O)C[C@@H]2Nc3ccccc3OC2=O)c1	9484031	WPDRRLRCCIWCEV-AWEZNQCLSA-N	296.326	2.723	0	50	CFAA	
COc1ccccc1OCC(=O)NCc1cccc(C)c1	10447445	HNQBUBNISOEKIO-UHFFFAOYSA-N	285.343	2.699	0	50	CFAA	
CCc1n[nH]c(C(=O)NCCn2ccc3ccccc32)c1C	20782408	RJESXAVRGDBDCS-UHFFFAOYSA-N	296.374	2.665	0	50	CFAA	
Cc1cccc([C@@H]2CCCN2C(=O)c2c(C)nn(C)c2C)n1	328586437	VTCGTJPLSJHRFL-HNNXBMFYSA-N	298.390	2.718	0	50	CFAA	
C[C@@H](O)CN[C@H](C)c1ccc(Br)cc1F	128305782	GZPPJMCUWTXURT-HTQZYQBOSA-N	276.149	2.620	0	50	CFAA	
O=C(NC[C@@H]1CCCC1(F)F)c1ocnc1C1CC1	333856695	QQZMFGOOLQSLNX-VIFPVBQESA-N	270.279	2.717	0	50	CFAA	
COCC1(N(C)Cc2ccccc2Cn2cccn2)CC1	216111914	HLMXPUCRSMYPNJ-UHFFFAOYSA-N	285.391	2.542	0	50	CFAA	
O=C([C@H]1C[C@@H]1C1CC1)N1CCC2(CCC(O)CC2)CC1	336301721	OEABWONWCCFKRD-CABCVRRESA-N	277.408	2.576	0	50	CFAA	
O=C(NCc1nc(C2CC2)cs1)[C@H]1C[C@@H]1C1CC1	126009009	LQRZNOOLGBZAGQ-MNOVXSKESA-N	262.378	2.683	0	50	CFAA	
CCc1cc(NCC[C@@H]2CCCCO2)n2nccc2n1	72474845	CQPZTRASIVQGDL-ZDUSSCGKSA-N	274.368	2.663	0	50	CFAA	
CC(C)(C)N1C(=O)c2ccc(Br)cc2[C@H]1O	65337207	VAUUWFDGCFIPDZ-LLVKDONJSA-N	284.153	2.694	0	50	CFAA	in-vitro
Cc1[nH]c2c(C(=O)NCc3ccon3)cccc2c1C	82993644	NRFRODAGTWWTIM-UHFFFAOYSA-N	269.304	2.703	0	50	CFAA	
CCc1ncc(NC(=O)N2CC(C)(C)[C@@H]2C(C)C)cn1	292816054	XNEVITNMGXVTPP-ZDUSSCGKSA-N	276.384	2.937	0	50	CFAA	
Cc1ccc(NC[C@@H]2CCOc3ccccc3C2)nn1	95375350	FSTAYHRSVDMUAK-CYBMUJFWSA-N	269.348	2.838	0	50	CFAA	
Cc1n[nH]c(C)c1-c1ccc(N2CCCCCC2)nn1	97743070	WIUAMWMMFDUPHF-UHFFFAOYSA-N	271.368	2.864	0	50	CFAA	
Cc1ccnc(C[C@H](C)N(C)CCn2cc(Cl)cn2)c1	252479793	BMWCLUNWLFOARS-ZDUSSCGKSA-N	292.814	2.803	0	50	CFAA	
COc1c(C)cc(-c2c(C)nn(CC(=O)O)c2C)cc1C	534643828	YSBSWGNQGLVPMO-UHFFFAOYSA-N	288.347	2.877	0	50	CFAA	
Cc1ccc([C@@]2(C(=O)NCC3(C)COC3)CC2(C)C)cc1	299784536	HFGRZTJSFLVKTO-GOSISDBHSA-N	287.403	2.815	0	50	CFAA	
Cc1cc(C(=O)NCCCC[C@@H]2CCCO2)cc(C)n1	825261487	SRJPANADQAWXBU-OAHLLOKOSA-N	276.380	2.778	0	50	CFAA	
Cc1cc(C)c(CN[C@@H](C)CCn2ccnc2C)cn1	821181570	ADODUGJDJPMHIF-ZDUSSCGKSA-N	272.396	2.772	0	50	CFAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)N1CCC[C@@H](c2cn[nH]c2)C1	685939707	ATHRBJFQGOQQTG-MGPQQGTHSA-N	290.411	2.972	0	50	CFAA	
CCn1ncc(CNc2cccc(-c3nc(C)c(C)[nH]3)c2)n1	1875284389	XYAPOWFEZWFJTM-UHFFFAOYSA-N	296.378	2.917	0	50	CFAA	
CC(C)(C)c1ncc(C(=O)NC[C@@H]2[C@H]3CC[C@H]32)s1	1875300385	BCJRBWSDUATBEZ-MYJAWHEDSA-N	264.394	2.826	0	50	CFAA	
Cn1ncc([C@]23CCC[C@@H]2C3)c1CNC(=O)OC(C)(C)C	1875304893	YMTJRXOEIBZWTF-BZNIZROVSA-N	291.395	2.886	0	50	CFAA	
COCCCNC(=S)Nc1ccccc1Cl	2817917	GRBBJEWWJJGRQK-UHFFFAOYSA-N	258.774	2.663	0	50	CFAA	
CC[C@H](C(=O)NCc1nc(C(C)(C)C)cs1)N(C)CC	952962326	DOLGILWBTWJTHQ-LLVKDONJSA-N	297.468	2.787	0	50	CFAA	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC2[C@H]3CCCC[C@H]23)C1	1775987405	RWLQTDWPZXYKKT-FZKCQIBNSA-N	298.430	2.704	0	50	CFAA	
CCNc1ccc(Nc2ncnc3c2CCC3)cn1	1348743185	RDZLBDBGYRTRTB-UHFFFAOYSA-N	255.325	2.536	0	50	CFAA	
O[C@H](Cc1ccc(Br)cc1)C(F)(F)F	61893899	NUQKLBWHNGSIIU-MRVPVSSYSA-N	269.060	2.915	0	50	CFAA	in-vitro
CCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1	85477177	WWXCMTVTEXQBDY-UHFFFAOYSA-N	285.365	2.827	0	50	CFAA	in-vitro
CN=[S@](C)(=O)c1cccc(NC[C@@H]2CCSC2)c1	585118564	UKKASPAURZZXFU-BBATYDOGSA-N	284.450	2.938	0	50	CFAA	
CC1=C(C)C[C@H]([C@H](C)NCC2(O)CCOCC2)CC1	585117730	VBAWKTMQLHFMAY-LSDHHAIUSA-N	267.413	2.643	0	50	CFAA	
CC(=O)N(CCc1nc(-c2cnoc2C)cs1)C(C)C	170618878	PURCLNSLSZUYEU-UHFFFAOYSA-N	293.392	2.906	0	50	CFAA	
O=C(c1c[nH]nc1-c1c(F)cccc1F)N1CCCCO1	170603974	UGSCZPHQYWMOJQ-UHFFFAOYSA-N	293.273	2.523	0	50	CFAA	
CC(C)(C)c1nc(N2CCO[C@H](c3ccco3)C2)no1	302113022	BIBANOZMQOFXGZ-NSHDSACASA-N	277.324	2.538	0	50	CFAA	
CCCN(CCC)C(=O)c1cnc(-c2cnn(C)c2)s1	112167346	BLTCSBRQNMBMAZ-UHFFFAOYSA-N	292.408	2.806	0	50	CFAA	
CC(=O)N1CC[C@@H](CN(C)Cc2ccc(Cl)cc2F)C1	189134002	RZGDENCVMOKFQR-LBPRGKRZSA-N	298.789	2.779	0	50	CFAA	
O=[S@@](Cc1ccccn1)c1ccc2c(c1)OCCCO2	195579571	TZAKMAWCMHELJZ-FQEVSTJZSA-N	289.356	2.551	0	50	CFAA	
CC(C)(C)OC(=O)NCCCc1ccccc1N	198725678	AHKMVTDRMBGZLH-UHFFFAOYSA-N	250.342	2.726	0	50	CFAA	
C1=C[C@H](NC2CCN(Cc3ccco3)CC2)CCC1	1506396541	KPAINWNNYKSJMP-AWEZNQCLSA-N	260.381	2.942	0	50	CFAA	
CC[C@H](C(=O)N(C)CCc1scnc1C)n1cccc1	1506431228	GLUDAARMKGBFCA-CYBMUJFWSA-N	291.420	2.905	0	50	CFAA	
COCCCN1CC[C@H](CNCc2sccc2C)C1	1506396469	HAWSQQRCRIOPCU-CQSZACIVSA-N	282.453	2.505	0	50	CFAA	
O=C(O)[C@]1(n2ccnc2)CC[C@@H](c2ccccc2)C1	1615613952	DNACIVDFBQEBRU-HIFRSBDPSA-N	256.305	2.631	0	50	CFAA	
Fc1ccc(OCc2ccc(-c3nnn[nH]3)cc2)cc1	5050191	LIMMMYXVXORVCA-UHFFFAOYSA-N	270.267	2.585	0	50	CFAA	
COc1ccccc1-n1c(S)nnc1-c1ccco1	5911704	JOSHTNXFBNZWCO-UHFFFAOYSA-N	273.317	2.825	0	50	CFAA	
CCCCc1nc2cc(C(=O)N3CCCO3)ccc2o1	12575543	IKQHQVDWMWMHHS-UHFFFAOYSA-N	274.320	2.948	0	50	CFAA	
COC(=O)c1ccc(CN[C@H]2COc3ccccc3C2)cc1	14968996	GYQMTMSBNJZUSY-MRXNPFEDSA-N	297.354	2.567	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O	16225733	LGCPSAMVHXYIPG-UHTWSYAYSA-N	257.333	2.921	0	50	CFAA	
CCc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1	19842343	DDAYSFJIUQJCHA-UHFFFAOYSA-N	295.430	2.962	0	50	CFAA	
Cc1nc2c(c(N3CCO[C@H](c4ccco4)C3)n1)CCCC2	302061071	BLNIPWNJWXBHLH-INIZCTEOSA-N	299.374	2.835	0	50	CFAA	
Cc1ccccc1OCCNC(=O)c1ccccc1F	3155953	IBKBPYMYESXKGU-UHFFFAOYSA-N	273.307	2.943	0	50	CFAA	
O=C(Nc1ccc2sc(C(=O)O)cc2c1)c1ccnnc1	345941486	QXYNFRDRRQBFCK-UHFFFAOYSA-N	299.311	2.642	0	50	CFAA	
CCOC(=O)C1CCN(Cc2ccc(F)cc2F)CC1	2485355	MIECKOJTLCFSPA-UHFFFAOYSA-N	283.318	2.740	0	50	CFAA	
Cc1cccc(OCCNC(=O)c2ccccc2)c1	21769502	BEUBCHNNJITXPF-UHFFFAOYSA-N	255.317	2.804	0	50	CFAA	
C[C@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)[C@@H]1C(=O)O	235624699	AEIOZTFHYGWCFO-UFBFGSQYSA-N	299.729	2.804	0	50	CFAA	
Cc1c(C(=O)NC[C@H](N)C2CC2)sc2cccc(F)c12	237807439	WBCNFHDBGOVDNL-NSHDSACASA-N	292.379	2.816	0	50	CFAA	
O=C(CC[C@@H]1CCCN1)N[C@H]1C[C@H]1C1CCCCC1	170055368	HKWZAZBROPAYQG-KKUMJFAQSA-N	264.413	2.604	0	50	CFAA	
OC[C@H](NCc1ccccc1F)c1ccsc1	349619292	ZJOGBZHIMNJPCH-ZDUSSCGKSA-N	251.326	2.710	0	50	CFAA	
Cc1ccc(CN(C)Cc2cc(C(=O)O)c(C)o2)nc1	652454531	XAMKXGOURXFQMR-UHFFFAOYSA-N	274.320	2.622	0	50	CFAA	
CN(Cc1cccc(F)c1)C1=NC[C@@H](c2ccccc2)N1	2325864029	DZJQRXIHCPZSPY-INIZCTEOSA-N	283.350	2.958	0	50	CFAA	
CCC(=O)c1ccc(OCC(=O)N(CC)CC)cc1	151076	AMKLXXIOURPCKH-UHFFFAOYSA-N	263.337	2.527	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1	189403	KIAPWMKFHIKQOZ-UHFFFAOYSA-N	273.263	2.865	0	50	CFAA	in-vitro
CCOC(=O)C1CCN([C@H]2CCC[C@H](C)C2)CC1	279879	VKDBEGHCCOXYLD-JSGCOSHPSA-N	253.386	2.840	0	50	CFAA	
O=C(NC(=S)Nc1ccccc1)c1cccc(F)c1	361319	DLEGIKOYQQYKIE-UHFFFAOYSA-N	274.320	2.953	0	50	CFAA	
Cc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1	362054	JUHVKXMAFORRBN-UHFFFAOYSA-N	275.373	2.782	0	50	CFAA	
C1CCOC2(CCC3(CC2)OCCCCO3)OC1	431452	JBDQISKGZOIXSP-UHFFFAOYSA-N	256.342	2.607	0	50	CFAA	
O=C(CSc1ncccn1)N1CCCc2ccccc21	801445	ULFFVEAJOCSNRQ-UHFFFAOYSA-N	285.372	2.548	0	50	CFAA	
O=C(N[C@H](O)C(Cl)(Cl)Cl)OCc1ccccc1	1464747	OXSIKFBFTKXYFA-MRVPVSSYSA-N	298.553	2.601	0	50	CFAA	
O=C(CCCCC(=O)NC1CCCC1)NC1CCCC1	2115069	MBWDCMJSIRVFJT-UHFFFAOYSA-N	280.412	2.664	0	50	CFAA	
CCOC(=O)CC(=O)c1cccc(Br)c1	2575911	JSVMCOQPWKQNGU-UHFFFAOYSA-N	271.110	2.585	0	50	CFAA	
CC(C)C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1	2976330	ANMQATXCMMUWAM-UHFFFAOYSA-N	282.771	2.771	0	50	CFAA	
Cc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1	4121132	UQCSLAKDGBJQHP-UHFFFAOYSA-N	299.355	2.625	0	50	CFAA	
Cc1cccnc1NC(=O)CC[C@@H]1COc2ccccc2O1	4855661	GSIIDOSYQOUXKM-CYBMUJFWSA-N	298.342	2.949	0	50	CFAA	
COc1ccc(C(=O)Nc2ccc(OC(C)=O)cc2)cc1	6703460	GZMOPWTUWOOPDG-UHFFFAOYSA-N	285.299	2.873	0	50	CFAA	
Cc1ccc(F)cc1NS(=O)(=O)c1cccs1	6742081	KWJIACBSNBTSRA-UHFFFAOYSA-N	271.338	2.996	0	50	CFAA	
Cc1ccc(C)c(NC(=O)[C@@H](C)NC(=O)c2ccco2)c1	6745011	CIYFBUQOLUUGKM-GFCCVEGCSA-N	286.331	2.653	0	50	CFAA	
COCCN(Cc1ccc(C)o1)C(=O)[C@@H]1Cc2ccccc21	347977238	WPSLZJBKJWFCFY-QGZVFWFLSA-N	299.370	2.903	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1nc(C)c2c(n1)CCCC2	65382731	BOFUUDKLPGRZRY-GFCCVEGCSA-N	291.439	2.957	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cc(F)cc(F)c1	248113022	HXCSZFBHJUHVJO-LSDHHAIUSA-N	294.345	2.664	0	50	CFAA	
CC[C@H](c1nc(CCc2ccccc2)n[nH]1)n1cccn1	67446586	KBLSZVRMSVSVMJ-CQSZACIVSA-N	281.363	2.786	0	50	CFAA	
C[C@@H](CNCc1ccccc1)NCc1ccccc1	22032957	NADLSYHUPNECSA-HNNXBMFYSA-N	254.377	2.955	0	50	CFAA	
Cc1ccsc1CN(C)c1cc(N(C)C)ncn1	65526413	GHNHDVGQJHIFGP-UHFFFAOYSA-N	262.382	2.549	0	50	CFAA	
CC(=O)N[C@H](c1nc(-c2cncs2)no1)C1CCCC1	347103107	AKGWLWBELFISDB-NSHDSACASA-N	292.364	2.561	0	50	CFAA	
C[C@@H](c1ccncc1)N1CCC[C@@H](c2ccn[nH]2)C1	229647500	QHJVVSCIOFLWDT-GXTWGEPZSA-N	256.353	2.745	0	50	CFAA	
Cc1cccc(-n2cnnc2[C@H](O)c2ccccc2)c1	67934615	YGXKTXNCWUQJPG-OAHLLOKOSA-N	265.316	2.657	0	50	CFAA	
Cc1cccnc1N1CCN(CC2(C(F)(F)F)CC2)CC1	65417823	DFZMMSYBVWTICI-UHFFFAOYSA-N	299.340	2.855	0	50	CFAA	
Cc1nn(C)c(C)c1OCc1cc(C(C)(C)C)on1	331236835	GOBKRHZUGJNDMU-UHFFFAOYSA-N	263.341	2.901	0	50	CFAA	
Cc1ccc2[nH]c(C(=O)NC[C@H]3CCCN(C)C3)c(C)c2c1	67472756	OOZNGGDRTZEAMH-CQSZACIVSA-N	299.418	2.856	0	50	CFAA	
O=C(O)CSc1cccc2cccc(C(=O)O)c12	247811	HPROFDIZIJXVRT-UHFFFAOYSA-N	262.286	2.715	0	50	CFAA	
O=C(N[C@@H]1C[C@H]1C1CC1)c1ccc2c(c1)CCCC2=O	336494259	IWQTUAPSTOQXTG-LSDHHAIUSA-N	269.344	2.734	0	50	CFAA	
Cc1cc(C(=O)N2CCC[C@@H]2c2cccnc2)co1	336466424	MCERILIZBGKQFS-CQSZACIVSA-N	256.305	2.960	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H]1CCC[C@H](Nc2ncccn2)C1	127729767	NAZNOOVVJYAOFG-RYUDHWBXSA-N	292.383	2.724	0	50	CFAA	
CN(C)C[C@H]1CCCC[C@]1(O)c1ccc(Cl)nc1	34399292	XACXTIXNRHOMPK-OCCSQVGLSA-N	268.788	2.674	0	50	CFAA	
C[C@@H]1Cc2cccc3c(=O)c(C(=O)NC(C)(C)C)cn1c23	35257838	PNZQGBSFNKSPIW-SNVBAGLBSA-N	284.359	2.647	0	50	CFAA	
Brc1cncc(NCc2ccncc2)c1	120988248	GLOUXSIFWWBJOU-UHFFFAOYSA-N	264.126	2.851	0	50	CFAA	
Cc1cc(CN2CCN(CC34CCC(CC3)C4)CC2)no1	253428433	JVJIBGJSPPNAKW-UHFFFAOYSA-N	289.423	2.681	0	50	CFAA	
CO[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2C)C1	76500712	PYPPWWOCUZZAJH-GFCCVEGCSA-N	266.316	2.777	0	50	CFAA	
CCOC(=O)C[C@H](N)c1ccc(OCC(C)C)c(OC)c1	32919369	ODDAFYLVGVNFPO-ZDUSSCGKSA-N	295.379	2.683	0	50	CFAA	
c1ccc(CN2CCCC[C@H]2CCn2ccnc2)nc1	77556432	HRNYGGQDQXJFSP-INIZCTEOSA-N	270.380	2.723	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC=C(Br)C1	82170047	OCGCRVVGDPPGMC-UHFFFAOYSA-N	262.147	2.906	0	50	CFAA	
O=C(Nc1ccc2c(c1)CCC2)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	222426530	IEXCBTAXSOJEJO-DARAHFNDSA-N	297.354	2.637	0	50	CFAA	
Cc1cc(-c2nnn(CC[C@@H]3CCCC3=O)n2)ccc1F	178508789	LSQOMYHTIMKQRQ-NSHDSACASA-N	288.326	2.547	0	50	CFAA	
c1ccc(CCCCN=c2cc([C@H]3CCOC3)nc[nH]2)cc1	426465305	UCAMJMLWRQZGHS-INIZCTEOSA-N	297.402	2.837	0	50	CFAA	
COc1ccc(C(=O)N2CC[C@H](N)C2)cc1-c1ccccc1	237122449	SCPRWXYKPYFFMG-HNNXBMFYSA-N	296.370	2.535	0	50	CFAA	
COC(=O)c1sc(-c2c(C)nc3sccn23)nc1C	267419854	ZJVSIFZJBHVFLY-UHFFFAOYSA-N	293.373	2.923	0	50	CFAA	
CCc1nc(C(C)C)ccc1C(=O)N(C)CC1(CO)CC1	294951349	QDXZOJZCJZRCBJ-UHFFFAOYSA-N	290.407	2.612	0	50	CFAA	
CCCc1cc(C(=O)N2CC[C@H]2c2cccc(OC)c2)[nH]n1	91907199	CTADOWVXGLOVGB-INIZCTEOSA-N	299.374	2.958	0	50	CFAA	
COC(=O)c1cc(OC)c2cccc(Br)c2n1	90513267	JTKZAJSBTCSNPL-UHFFFAOYSA-N	296.120	2.793	0	50	CFAA	
O=C1C[C@@H](CNc2nccc3ccccc23)CN1C1CC1	527951955	HCJFZBBPAIKJLX-LBPRGKRZSA-N	281.359	2.658	0	50	CFAA	
Cc1cccc(O[C@H](C)C(=O)N[C@@H](C)[C@H]2CCCO2)c1C	239305874	GDAOUVTUPDVXKY-SQWLQELKSA-N	291.391	2.754	0	50	CFAA	
Cc1nnc(CNC(=O)c2coc3ccccc23)s1	541875776	RETZBMMKULKQCT-UHFFFAOYSA-N	273.317	2.523	0	50	CFAA	
O=C(O)COc1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1	534670914	CMYZHHIFAOPLQW-KGLIPLIRSA-N	275.348	2.524	0	50	CFAA	
CCc1nc(C)c(C(=O)NCCc2nc3ccccc3o2)o1	551276146	BIWUDGWUDLYSIZ-UHFFFAOYSA-N	299.330	2.659	0	50	CFAA	
CCn1c(C)cc2cc(NC(=O)CCOC)ccc21	824371965	JXBHQBNODATTEW-UHFFFAOYSA-N	260.337	2.945	0	50	CFAA	
CC[C@@](C)(O)CNCc1cc2c(Cl)nccc2o1	585137239	NSJBMQWKKWQLKI-CYBMUJFWSA-N	268.744	2.732	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1noc(C2CCCC2)n1	670468160	ZZMVINUJNUOYKS-WDNDVIMCSA-N	291.395	2.869	0	50	CFAA	
Cc1ccc([C@@H](C)c2ncnn2CC(C)(C)O)cc1	670455297	BQDBMZBZCBHADA-GFCCVEGCSA-N	259.353	2.509	0	50	CFAA	
CC(C)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1	66054877	NXDHEHGNNDPBNL-ZDUSSCGKSA-N	279.336	2.802	0	50	CFAA	in-vitro
Cc1nc(C(=O)N2CCCC23Cc2ccccc2C3)co1	1875269837	SVAWLXYKBYIKJN-UHFFFAOYSA-N	282.343	2.757	0	50	CFAA	
O=C(/C=C/CN1CCCC1)NCc1nccc2ccccc12	1875337999	LOTBQQKYRKNLGF-VMPITWQZSA-N	295.386	2.503	0	50	CFAA	
CCc1ccc(CNCCN=c2cc[nH]cc2C)s1	952965615	QPEUGLQSDAINCN-UHFFFAOYSA-N	275.421	2.638	0	50	CFAA	
CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccccc1F	248148515	SNGIBDXFNZKJDM-LSDHHAIUSA-N	276.355	2.525	0	50	CFAA	
Cc1cc2c(N[C@H]3C[C@H]4OCC[C@@H]34)ncnc2s1	1565510390	HKCUFDFUZQIQIR-INTQDDNPSA-N	261.350	2.589	0	50	CFAA	
CC(C)c1ccc(NC(=O)[C@H]2CCN(C)C(=O)C2)cc1F	186097695	LJNGAKNOIIKXKU-NSHDSACASA-N	292.354	2.756	0	50	CFAA	
O=C1OCc2c(Cl)ccc(OCCOCC(F)F)c21	408516833	PQIYJTLPYUIZKR-UHFFFAOYSA-N	292.665	2.671	0	50	CFAA	
CCc1coc(NC(=O)c2ccc3c(c2)OCCCO3)n1	408516077	KXTXKDJDJZAQLL-UHFFFAOYSA-N	288.303	2.651	0	50	CFAA	
O=C(Cc1c[nH]c2ncccc12)Nc1ccc(O)cc1F	170072556	ZDCHEJOYFCDVQZ-UHFFFAOYSA-N	285.278	2.589	0	50	CFAA	
O=C1CCC(CC(=O)N2CCC[C@@H]3CCC[C@H]32)CC1	170608831	CWDQKCIEJSLKJX-DZGCQCFKSA-N	263.381	2.927	0	50	CFAA	
C[C@@]1(C(=O)NC[C@@H]2CCCC[C@H]2O)CCc2ccccc21	648922996	KXLIVAUKGAIFSH-YXJHDRRASA-N	287.403	2.558	0	50	CFAA	
CC(C)=CCC[C@]1(C)NC(=O)N(Cc2cccnc2)C1=O	193682269	AJLVDWPVNDOMMR-INIZCTEOSA-N	287.363	2.639	0	50	CFAA	
Cc1ccc(CC2CN(C(=O)NCc3cnc(C)o3)C2)cc1	665116206	STBJIMJVPMEOOF-UHFFFAOYSA-N	299.374	2.676	0	50	CFAA	
C[C@@H](O)c1cnc(CN(C)C2CCCCC2)s1	585085274	ASTPWKUCQARZDG-SNVBAGLBSA-N	254.399	2.961	0	50	CFAA	
CCC(CC)(CO)c1nc(-c2ccc(OC)cc2)no1	585133443	IETUSILAQQIECP-UHFFFAOYSA-N	276.336	2.795	0	50	CFAA	
CCN1CCC[C@H](CN(C)c2nc(C)ncc2Cl)C1	1704314888	XLDVNIPRPVLALS-GFCCVEGCSA-N	282.819	2.607	0	50	CFAA	
COc1c(C(=O)O)cnc2ccc(Br)cc12	722010036	FSBAEFLWRGIPNH-UHFFFAOYSA-N	282.093	2.704	0	50	CFAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CC=CCC1	250842696	MIIHOYVGDYBFTA-RQJABVFESA-N	277.364	2.587	0	50	CFAA	
Fc1ccc(COc2ccccc2CNc2nn[nH]n2)cc1	5998367	MHDLNXFUMBWNIZ-UHFFFAOYSA-N	299.309	2.530	0	50	CFAA	
Cc1cc(NC(=O)c2ccc(Cl)s2)n(C)n1	12443969	QNUUTYXSPRQSKE-UHFFFAOYSA-N	255.730	2.696	0	50	CFAA	
CN(C)Cc1ccc(CNC(=O)[C@@H]2CC=CCC2)cc1	19607537	GYEFZEZEZZBQAP-MRXNPFEDSA-N	272.392	2.721	0	50	CFAA	
CC(C)(C)OC(=O)NCC[C@H](O)c1ccccc1	19795639	UHMCJSCAZCSSEM-LBPRGKRZSA-N	251.326	2.635	0	50	CFAA	
COc1ccccc1/C=C/c1nn2c(C)nnc2s1	4487513	MDRGYYAWWMLBJP-BQYQJAHWSA-N	272.333	2.673	0	50	CFAA	
Cc1cnnc(N2CCC(c3ccnc(O)c3)CC2)c1C	1857680436	IQEZLCHGFHCTPC-UHFFFAOYSA-N	284.363	2.578	0	50	CFAA	
Cc1cc(NC(=O)[C@@H](c2ccccc2)C2CC2)n(C)n1	124653904	IJGBAUOKGKKVCE-HNNXBMFYSA-N	269.348	2.861	0	50	CFAA	
Cc1noc(C2CCN(C(=O)[C@H]3CCC[C@@H](C)C3)CC2)n1	334387059	OQNKFPQKPVTJMD-RISCZKNCSA-N	291.395	2.910	0	50	CFAA	
O[C@@]1(CNCc2cnn(C3CCC3)c2)CCc2ccccc21	921930038	GWKDOZSHQHYMRC-GOSISDBHSA-N	297.402	2.532	0	50	CFAA	
Cc1ccc(C(=O)CSc2ncnc3[nH]cnc23)cc1	7344149	FJCMPWXHYUAWDE-UHFFFAOYSA-N	284.344	2.636	0	50	CFAA	
Cc1ccc(C(=O)N(C[C@H](C)C(=O)O)C2CC2)cc1Cl	237463792	WHLPAPVHCBKTAH-JTQLQIEISA-N	295.766	2.974	0	50	CFAA	
O=C(NC1CCCCC1)c1cc(=O)[nH]c2ccccc12	13479792	FCHJMSKEOSPNIA-UHFFFAOYSA-N	270.332	2.591	0	50	CFAA	
C[C@H]1CN(CCC(=O)Nc2cccc(Cl)c2)C[C@@H](C)O1	13880475	VZXVISRXDAIVJZ-TXEJJXNPSA-N	296.798	2.778	0	50	CFAA	
CCCN1CCC(N(C)CCC[C@H]2CCCO2)CC1	32541231	INOMOGODLUVEJE-INIZCTEOSA-N	268.445	2.752	0	50	CFAA	
COC(=O)N1[C@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F	100059298	QUOSYSAXVHVXMF-WDSKDSINSA-N	289.175	2.877	0	50	CFAA	
Cc1ccsc1CN(C)Cc1ccc(C(=O)O)o1	383634764	CRGFYVXYHJKCJY-UHFFFAOYSA-N	265.334	2.980	0	50	CFAA	
CO[C@@H]1CCCC[C@H]1NC[C@H](O)c1cccc(C)c1	1336711377	WTNNJYIHZBKVJW-OWCLPIDISA-N	263.381	2.576	0	50	CFAA	
OC[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(O)c1Cl	2100483133	UIYQOUSUXDVTMW-UOJUARBOSA-N	281.783	2.781	0	50	CFAA	
CC(C)c1cnc(N(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)nc1	2100483788	OYIPHORAISKLTR-CUFDPUGPSA-N	275.396	2.586	0	50	CFAA	
CN1CCc2sc(-c3cnn4c3CCCC4)cc2C1=O	2325792006	SDODEZKKMUUDKV-UHFFFAOYSA-N	287.388	2.576	0	50	CFAA	
Nc1cnc(-c2cccc(OC(F)(F)F)c2)nc1	220781522	XIPSNCLFJGXWSL-UHFFFAOYSA-N	255.199	2.624	0	50	CFAA	
CC(=O)Oc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1	30322	ITPUWQSSAFEWJP-UHFFFAOYSA-N	298.342	2.930	0	50	CFAA	
O=S(=O)(c1cccc2cccnc12)N1CCCCCC1	67120	ZZGFFIUSWRBOCM-UHFFFAOYSA-N	290.388	2.800	0	50	CFAA	
O=C(O)COc1ccc(OCc2ccccc2)cc1	156216	VXMSXBVTUNOSLL-UHFFFAOYSA-N	258.273	2.729	0	50	CFAA	
COc1ccc(NC(=O)[C@@H]2CCOC(C)(C)C2)cc1	215876	QVURYMWQDNXJTO-LLVKDONJSA-N	263.337	2.839	0	50	CFAA	
CC(C)[C@H](Nc1cccc(Cl)c1)N1C(=O)CCC1=O	282754	TYZZRPCEPUXNPE-CQSZACIVSA-N	280.755	2.883	0	50	CFAA	
COc1cc(NC(=O)c2ccccc2OC)cc(OC)c1	432996	FXZOGXUHZWHSBI-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
O=C(c1cccc(F)c1)N1CCN(c2ccccc2)CC1	446351	FXMQPLUWOQPTIE-UHFFFAOYSA-N	284.334	2.788	0	50	CFAA	
CCc1cccc2c(C(=S)N3CCOCC3)c[nH]c12	463889	ZTCXXDIWLICJIX-UHFFFAOYSA-N	274.389	2.738	0	50	CFAA	
Cc1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)s1	610299	VHCBEKYZWKDDEA-WPRPVWTQSA-N	285.438	2.634	0	50	CFAA	
O[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1	757445	RJAFQZOHNBTPFY-SECBINFHSA-N	260.164	2.950	0	50	CFAA	
O=C1NCCC[C@@]12CCCN2Cc1ccc(F)c(Cl)c1	2356134423	MFPGLRPKSQMZNU-OAHLLOKOSA-N	296.773	2.724	0	50	CFAA	
COC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21	2482751	FINAYYKHVPYYIY-UHFFFAOYSA-N	285.221	2.559	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CCCc1ccccc1)C(=O)O	2529150	AIFKBFKJMQTYAM-CYBMUJFWSA-N	293.363	2.987	0	50	CFAA	
Cc1ncc2c(n1)[C@@]1(CCCN(c3ccc(F)cn3)C1)CC2	2356153954	BRXMAGYHGYXLJD-KRWDZBQOSA-N	298.365	2.804	0	50	CFAA	
CCCSc1n[nH]c(Nc2ccc(CCO)cc2)n1	2356167115	SSQZQQFLEHWYJU-UHFFFAOYSA-N	278.381	2.585	0	50	CFAA	
Cc1n[nH]c(C)c1NC(=O)COc1ccc(Cl)cc1	4783720	ZGHSAQQXGLTIKT-UHFFFAOYSA-N	279.727	2.697	0	50	CFAA	
O=C(c1ccc2snnc2c1)N1CCCCCC1	6527231	WQJVCDDROHIKEG-UHFFFAOYSA-N	261.350	2.708	0	50	CFAA	
COc1ccc2c(Cc3ccccc3)nc(=O)[nH]c2c1	6694048	YNKMYLPKUOZGCW-UHFFFAOYSA-N	266.300	2.523	0	50	CFAA	
Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C	100320418	UVRWEVCGAOPWFC-VIRABCJISA-N	285.343	2.765	0	50	CFAA	
Sc1nc2ccccc2c2nc(-c3ccco3)nn12	9420615	PLMWDZWWSBWCGW-UHFFFAOYSA-N	268.301	2.826	0	50	CFAA	
O=C1NCCCC[C@@H]1SC1=Nc2ccccc2C1	118606136	YIMONNIJHIKVBC-LBPRGKRZSA-N	260.362	2.675	0	50	CFAA	
C[C@H](Cc1ccncc1)Nc1cc(N2CCCCC2)ncn1	65381971	ZDCARZWWUOMWSC-CQSZACIVSA-N	297.406	2.905	0	50	CFAA	
Cc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1	20174547	WWJOHCAHVOHDDP-UHFFFAOYSA-N	294.398	2.953	0	50	CFAA	
C[C@H](NC(=O)N1CCOCC1)c1ccc2c(c1)CCCC2	27336961	NBKGYXROUIGRBQ-ZDUSSCGKSA-N	288.391	2.668	0	50	CFAA	
Cc1cccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1	68071126	RIJOTNVOBADYBU-UHFFFAOYSA-N	282.343	2.814	0	50	CFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSC(=N)N	22015268	UULDNRPGJFTOQX-MXWKQRLJSA-N	272.414	2.617	0	50	CFAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cc(Cl)c[nH]1	249684613	DTVAILRFEDWXBT-ZIAGYGMSSA-N	295.814	2.757	0	50	CFAA	
Cc1nc(C(=O)NCc2ccc(Cl)cc2)co1	22606292	GSECQGCTYZIDQU-UHFFFAOYSA-N	250.685	2.566	0	50	CFAA	
CN(Cc1ccco1)C(=O)CCn1cnc2ccccc21	29497432	KIEVQJCEGKEOOS-UHFFFAOYSA-N	283.331	2.678	0	50	CFAA	
CCc1cc(-n2ncc3cccnc32)ccc1NC(C)=O	65454790	CBEQPITZHQCGNB-UHFFFAOYSA-N	280.331	2.941	0	50	CFAA	
CCCN(CC1CC1)C1CCN(C(=O)OCC)CC1	757836	KXUHIVPNGOEMDW-UHFFFAOYSA-N	268.401	2.729	0	50	CFAA	
Cc1ocnc1-c1noc([C@H]2CC(=O)Nc3ccccc32)n1	351061549	NXIUOFJHWBBPQI-JTQLQIEISA-N	296.286	2.507	0	50	CFAA	
Cc1nc(C(=O)N[C@@]2(C)CCCC[C@H]2C)c(C)o1	334761137	IUIOWLYGMDMLCN-OTYXRUKQSA-N	250.342	2.990	0	50	CFAA	
Cc1cnc(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cn1	252475200	VUUGKPBBRKPFFQ-MELADBBJSA-N	273.380	2.874	0	50	CFAA	
O=C(c1n[nH]c2c1CCC2)N1CC[C@@H](c2ccccc2F)C1	77406402	CXYDBZNNVGVTLO-LLVKDONJSA-N	299.349	2.667	0	50	CFAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1)[C@H]1CCOC1	339354813	JOZNWZXMXCYGNC-XQLPTFJDSA-N	265.397	2.840	0	50	CFAA	
CN(C)[C@@H]1CCCN(CCc2ccc(F)c(F)c2)C1	152026677	RVEKAKWBTOBZAC-CYBMUJFWSA-N	268.351	2.533	0	50	CFAA	
CN(C)C(=O)c1ccc(-c2ccccc2OCC(=O)O)cc1	32519374	XBDREYOJMYOHPU-UHFFFAOYSA-N	299.326	2.519	0	50	CFAA	
CCc1ccccc1C(=O)Nc1nnc(C)n1C1CC1	285541417	XNNJJEOPUYTCGL-UHFFFAOYSA-N	270.336	2.736	0	50	CFAA	
Cc1ncsc1NC(=O)C[C@H](C)c1c(C)n[nH]c1C	343857289	GFKMWVVBPHEVBA-ZETCQYMHSA-N	278.381	2.924	0	50	CFAA	
CCc1cc(NCCc2nc(C)cs2)n2nccc2n1	72423179	RQLPGRFJGGNBOH-UHFFFAOYSA-N	287.392	2.711	0	50	CFAA	
Cc1n[nH]c(C)c1CN(C)Cc1cc(C(C)C)on1	215357780	AVSFXIOEZOAHOB-UHFFFAOYSA-N	262.357	2.770	0	50	CFAA	
CC[C@H](NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)c1ccccc1	239174136	PJALWSBXZDXOTJ-RFBLXINOSA-N	299.370	2.777	0	50	CFAA	
c1cc(-c2cc(-c3nc([C@H]4CCOC4)no3)[nH]n2)cs1	96165411	KEYJSBIRKQEVHQ-QMMMGPOBSA-N	288.332	2.692	0	50	CFAA	
COc1cccc(NC(=O)NC2CCOCC2)c1Cl	96152956	QADCZHXAKAJZBH-UHFFFAOYSA-N	284.743	2.649	0	50	CFAA	
COC1CCN(C(=O)C[C@H]2CCc3ccccc32)CC1	91782183	WBSXTSQMDRNTMI-CQSZACIVSA-N	273.376	2.744	0	50	CFAA	
COc1cc(-c2nc3c([nH]2)CCNC3)cc(C(F)(F)F)c1	95388735	BHPLXFQWZOHIPR-UHFFFAOYSA-N	297.280	2.750	0	50	CFAA	
Cc1nc2ccc(C(=O)N3CCc4nocc4C3)cc2s1	426535573	ADNFZUBSCADVHF-UHFFFAOYSA-N	299.355	2.791	0	50	CFAA	
Cc1ccc(CCc2nc([C@H]3CCOC3)no2)cc1	96164926	KSFPWMLLFNKWKK-ZDUSSCGKSA-N	258.321	2.667	0	50	CFAA	
CCc1nnc(NCCc2nc3ccc(C)c(C)c3[nH]2)o1	95391556	ZRGXZEXWVDXTNE-UHFFFAOYSA-N	285.351	2.780	0	50	CFAA	
O=C1CC[C@@H]2CNCC[C@@H]2N1CCC1CCCCC1	299771967	YIGMVSBBZJMQAW-CABCVRRESA-N	264.413	2.557	0	50	CFAA	
C[C@@](O)(c1ccc(Br)nc1)C(F)(F)F	143815882	NSUFGFMEOJIOOW-SSDOTTSWSA-N	270.048	2.614	0	50	CFAA	
Clc1ccc(C2(CN[C@H]3CCOC3)CC2)cc1	534633022	GCFIIRVASZOBSL-ZDUSSCGKSA-N	251.757	2.750	0	50	CFAA	
CCc1noc(-c2cc3n(n2)C[C@H](c2ccccc2)OC3)n1	263618892	VZTBSUCNUBGOQN-CQSZACIVSA-N	296.330	2.767	0	50	CFAA	
c1ccc(CNCc2ccc(O[C@@H]3CCOC3)cc2)nc1	299796076	MRYRQPFDDXPFAQ-QGZVFWFLSA-N	284.359	2.539	0	50	CFAA	
Cc1cccc([C@H]2CCCN(C(=O)c3cn(C)cn3)C2)c1	299795675	MFRUTLUAJNXGGF-HNNXBMFYSA-N	283.375	2.748	0	50	CFAA	
CC1CCN(c2cc(C(=O)O)cc(Br)n2)CC1	725347961	VRAXQPMKVAFSTA-UHFFFAOYSA-N	299.168	2.779	0	50	CFAA	
CC[C@@H](Cc1ccco1)NCc1cccc(CO)c1	822620684	XNUUVUJIJBJSTQ-HNNXBMFYSA-N	259.349	2.883	0	50	CFAA	
Cc1nc(CN2CCCCC2=O)n(-c2cccc(C)c2C)n1	828263817	UKNJXMRDLUGIRV-UHFFFAOYSA-N	298.390	2.705	0	50	CFAA	
COc1ccc2ncccc2c1C(=O)OCC1CC1	1875299414	JWTSRHOMZOIDSM-UHFFFAOYSA-N	257.289	2.810	0	50	CFAA	
O=C(Nc1cnn(C2CCC2)c1)c1ncn2ccccc12	1875272380	PBJYBEIOJJBNOP-UHFFFAOYSA-N	281.319	2.508	0	50	CFAA	
c1cc(OC[C@@H]2C[N@]2C2CCC2)cc(Oc2ccncn2)c1	1875382361	YVFROHNOBLRZLX-VBKZILBWSA-N	297.358	2.884	0	50	CFAA	
CCCC[C@@H](NCc1nccn1C)c1cccnc1	952965649	SPEMWYGVEWYMDH-CQSZACIVSA-N	258.369	2.836	0	50	CFAA	
C=CC(=O)Nc1ccc(C(=O)NCC(C)C)cc1C	1335316799	LHJYCLFFECUMDN-UHFFFAOYSA-N	260.337	2.505	0	50	CFAA	
CNc1nnc(SCc2ncc(C(F)(F)F)[nH]2)s1	1775987538	RMJHGTBKFACAKN-UHFFFAOYSA-N	295.315	2.614	0	50	CFAA	
Cn1nccc1-n1nc(C(F)(F)F)c2c1CCCC2	899364311	QLOQWWQCGDBDHH-UHFFFAOYSA-N	270.258	2.503	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@@H]([C@H](C)N)C1)c1ccccc1F	585086654	NVMXPXCIVUVHSJ-YVAPMFQZSA-N	290.382	2.815	0	50	CFAA	
CCc1cnccc1NC(=O)[C@H]1CCCO[C@@H]1CC	277020602	MRHLYWKQKZRZBC-GXTWGEPZSA-N	262.353	2.788	0	50	CFAA	
C[C@H](C(=O)O)N1CCc2cc(-c3ccccc3)oc2C1	170049268	JZJGWOSWCAYNNK-LLVKDONJSA-N	271.316	2.778	0	50	CFAA	
Cc1occc1C(=O)NC[C@](C)(O)C1CCCCC1	170611524	CNQISHKQARQAMK-HNNXBMFYSA-N	265.353	2.649	0	50	CFAA	
Cc1cc(C)c(N2C(=O)[C@@H]3CCCCN3C2=O)c(C)c1	225559221	MGZCRDOQGCCKHW-ZDUSSCGKSA-N	272.348	2.933	0	50	CFAA	
Cc1cc(F)c2c(c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	642882284	OWVCZACUMSLWJM-LBPRGKRZSA-N	295.310	2.885	0	50	CFAA	
C1=CC[C@H]2CN(C3CSCCSC3)C[C@H]2C1	1506417587	NYEWFNHLZRNZPG-TXEJJXNPSA-N	255.452	2.733	0	50	CFAA	
Nc1nc(CCCNCc2cccc3[nH]ccc23)cs1	1506398568	FASRGSYAOLXERU-UHFFFAOYSA-N	286.404	2.929	0	50	CFAA	
O=C(c1ccnc(NCCCc2ccco2)c1)N1CCCC1	1704341673	YVTVBRVJZXZDDD-UHFFFAOYSA-N	299.374	2.955	0	50	CFAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3ncccc3C)C[C@@H]21	1704315854	PJZRWTMLXLICKP-IJEWVQPXSA-N	260.381	2.767	0	50	CFAA	
CC(C)c1nn(C)cc1-c1cnn(-c2cscn2)c1	1616034395	DQPASRMLKBGNOF-UHFFFAOYSA-N	273.365	2.853	0	50	CFAA	
COC(=O)c1c(F)cc(Br)cc1F	14989357	JBXJLZRTTCGLNR-UHFFFAOYSA-N	251.026	2.514	0	50	CFAA	in-vitro
Cc1nc(C)c(C(=O)N[C@H]2CCCCCC[C@@H]2O)s1	1857704274	LLEIIKQWMGABLB-RYUDHWBXSA-N	282.409	2.573	0	50	CFAA	
CCCc1cccc(CN2CCC(C(=O)O)CC2)c1	263403475	IXYVUAOOPGZAMD-UHFFFAOYSA-N	261.365	2.936	0	50	CFAA	
COc1cc(-c2nccn2-c2ccc3c(c2)COC3)ccn1	1772812372	GZLBADFCRHNVID-UHFFFAOYSA-N	293.326	2.973	0	50	CFAA	
C[C@@H]1C(=O)N2CCC[C@H]2CN1Cc1ccc(F)cc1Cl	1772710322	PRZDXOBXLNWKED-MFKMUULPSA-N	296.773	2.674	0	50	CFAA	
OC(c1ccccc1)(c1ccccc1)c1ncc[nH]1	5286322	XTZRTJRJGUZUIB-UHFFFAOYSA-N	250.301	2.694	0	50	CFAA	
O=C(CC1CC1)N[C@H]1CCCN(Cc2ccccc2F)C1	11814035	DPLDUOFLBBUBKL-HNNXBMFYSA-N	290.382	2.706	0	50	CFAA	
C/C=C(\C)CN[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1	12470460	RYEBLKYZVGGGER-JORANLSZSA-N	290.382	2.525	0	50	CFAA	
COc1ccc([C@H]2Nc3ccccc3C(=O)N2C)cc1OC	15249203	MZCPCTVGCUJTGJ-INIZCTEOSA-N	298.342	2.900	0	50	CFAA	
Cc1nn(Cc2ccccc2)c(=O)c2ccccc12	16671476	PISDLQARHRQTLY-UHFFFAOYSA-N	250.301	2.753	0	50	CFAA	
CC(C)(C)c1ccc(OCCCN2CCNCC2)cc1	19728656	MUPWPHKGEBAHKF-UHFFFAOYSA-N	276.424	2.658	0	50	CFAA	
CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccc(O)cc1	4526333	BPYFLUVAGQDEFX-WJDWOHSUSA-N	296.326	2.508	0	50	CFAA	biogenic
CC1(C)CC[C@@H](N2CCC(O)(c3cccnc3)CC2)C1	1857697704	IUVWEGJXHBKVMB-OAHLLOKOSA-N	274.408	2.944	0	50	CFAA	
C[C@H](c1nnnn1C)N1C[C@H](c2ccccc2)C2(CCC2)C1	411979215	IACVHBUBQKBMEZ-UKRRQHHQSA-N	297.406	2.541	0	50	CFAA	
Cc1ccc(CNC2CCN(c3ncccn3)CC2)c(C)c1	237762703	BIWDGVVCOGGTSW-UHFFFAOYSA-N	296.418	2.852	0	50	CFAA	
COC1CC(CNc2cccc(CO)c2Cl)C1	902068817	FPXUAAFIXGSWID-UHFFFAOYSA-N	255.745	2.669	0	50	CFAA	
CCCc1cnc(-c2cccc(CC(=O)O)c2)nc1	1242260591	WKIKUFGLQZHCBD-UHFFFAOYSA-N	256.305	2.723	0	50	CFAA	
Cc1ccc(OC[C@H](O)CNc2ccccc2)cc1	3121269	OWWYAMYSCBINLZ-OAHLLOKOSA-N	257.333	2.847	0	50	CFAA	
CC(C)(C)CN(CC(=O)O)C(=O)c1cccc(Cl)c1	659783820	AYVIHAYODLHRPH-UHFFFAOYSA-N	283.755	2.913	0	50	CFAA	
Cc1noc(C)c1CN(C)Cc1ccsc1C(=O)O	833020849	DAWMSSHUPSIQDN-UHFFFAOYSA-N	280.349	2.683	0	50	CFAA	
CC(=O)c1sc2nc3c(cc2c1N)N1CCC3CC1	4707130	AALMTKBFCOCWFT-UHFFFAOYSA-N	273.361	2.779	0	50	CFAA	
CN(C)C(=O)C(NC(=O)c1ccccc1)=C1CCCCC1	174618	OIYQMXKOAFDSIA-UHFFFAOYSA-N	286.375	2.723	0	50	CFAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccncc1	442566	IVOIMOYBUZRCNH-NSHDSACASA-N	290.750	2.819	0	50	CFAA	
CC(C)Oc1cccc(C(=O)Nc2nncs2)c1	442766	PRTMPZXNAUGVOU-UHFFFAOYSA-N	263.322	2.578	0	50	CFAA	
Nc1nc(CSc2ncn(-c3ccccc3)n2)cs1	464879	ZGAIDNXUKOFYBJ-UHFFFAOYSA-N	289.389	2.598	0	50	CFAA	
Cc1ccc(C(=O)NC(=S)Nc2cccnc2)c(C)c1	566811	VNSJCJHRMGVOJI-UHFFFAOYSA-N	285.372	2.825	0	50	CFAA	
Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1	804508	JAHTUKQLGZAZIX-UHFFFAOYSA-N	259.700	2.830	0	50	CFAA	
CC(=O)Nc1nnc(SCCOc2ccccc2)s1	2198932	OHAMZPQMALKQCZ-UHFFFAOYSA-N	295.389	2.668	0	50	CFAA	
Cc1noc(-c2ccc(-c3ccc(CCN)cc3)nc2)n1	2356169329	PWNWTPKDRJLCMD-UHFFFAOYSA-N	280.331	2.608	0	50	CFAA	
C[C@@H]1CN(C(=O)C[C@@H](C)c2ccccc2)C[C@@H](C)O1	4819529	OHWNBJDXBGUEMX-MGPQQGTHSA-N	261.365	2.816	0	50	CFAA	
O=c1cc(O)c2sc3nc(-c4ccncc4)ccc3c2[nH]1	8742295	RJCGLYCUOKTTSW-UHFFFAOYSA-N	295.323	2.905	0	50	CFAA	
Cc1ccccc1NC(=O)[C@H](C)NC(=O)c1cccs1	20284097	FHIJCNOLLJJJFN-NSHDSACASA-N	288.372	2.814	0	50	CFAA	
CCc1nsc(N2CCC(Cc3cccnc3)CC2)n1	328586958	PUDRJZLOTRMLAU-UHFFFAOYSA-N	288.420	2.955	0	50	CFAA	
NC(=O)c1sc2c(c1N)[C@H](c1ccccc1)CC(O)=N2	9331597	YLZGDXYPXXMPJH-QMMMGPOBSA-N	287.344	2.553	0	50	CFAA	
COCCC(=O)N[C@@H](c1ccccc1)c1ccco1	171262406	CPNMRUHZPIAEKB-HNNXBMFYSA-N	259.305	2.522	0	50	CFAA	
C[C@@H]1C[C@@H]1c1ccc(CN(C2CC2)[C@H]2CCOC2=O)o1	242196958	XGLRCNQYWHADHP-SWHYSGLUSA-N	275.348	2.683	0	50	CFAA	
Cc1cccnc1C[C@@H](C)N(C)Cc1ccc(CO)o1	65408413	NCAUHPLWAQDLGM-CYBMUJFWSA-N	274.364	2.538	0	50	CFAA	
Fc1ccccc1Cc1noc([C@H]2CCn3ccnc3C2)n1	349916613	KFGBAGPDWMUDFS-LBPRGKRZSA-N	298.321	2.726	0	50	CFAA	
CON(C)C(=O)c1cc(Cl)cc(Br)c1	125348958	JOLCOWICTZKNSF-UHFFFAOYSA-N	278.533	2.736	0	50	CFAA	
NC(=O)c1ccccc1OCC(=O)c1ccc(Cl)cc1	1390635	DLEHIYPDUWSBCD-UHFFFAOYSA-N	289.718	2.701	0	50	CFAA	
Cc1nc(-c2cccc(NC(=O)c3cncc(F)c3)c2)n[nH]1	122901829	YVGOAICJCOCHFU-UHFFFAOYSA-N	297.293	2.567	0	50	CFAA	
Cc1ccc(/C=C/C(=O)N2CCC(CN)CC2)c(C)c1	237816540	PAGIFQVMXBOYPU-AATRIKPKSA-N	272.392	2.514	0	50	CFAA	
Cc1n[nH]c(C)c1CN1CCC[C@@H]1c1cccnc1	335996917	BLGIXEHENUORQU-OAHLLOKOSA-N	256.353	2.759	0	50	CFAA	
C[C@]1(c2ccccc2)CCN(C(=O)NCc2cccnc2)C1	336179447	AKVNCAGXTFMIFR-SFHVURJKSA-N	295.386	2.955	0	50	CFAA	
Cc1cccc([C@H](C)C(=O)NCC2(CF)CCOCC2)c1	452789457	ARYCSYLFIORCKD-AWEZNQCLSA-N	293.382	2.981	0	50	CFAA	
C[C@H]1CC2(CCC2)CN1C(=O)c1cccc2nc[nH]c12	336329599	SHEUEKJFNXQAGF-NSHDSACASA-N	269.348	2.968	0	50	CFAA	
O=C1CCN(Cc2ccccc2)C[C@@H]1C(F)(F)F	72267114	YYABSTYPKWUVEJ-NSHDSACASA-N	257.255	2.640	0	50	CFAA	
COc1cc2c(cc1OC)CCN(Cc1cccnc1)CC2	368899752	NDFJUDAYVYSANA-UHFFFAOYSA-N	298.386	2.700	0	50	CFAA	
Cc1[nH]c2ccc(CNC(=O)/C=C/CN(C)C)cc2c1C	491881876	HTOGREXMSAQUMN-AATRIKPKSA-N	285.391	2.519	0	50	CFAA	
CC[C@H]1CN(CC2CC2)CCC(=O)N1Cc1ccccc1	71681602	PZEGBXZOBNKYSP-KRWDZBQOSA-N	286.419	2.910	0	50	CFAA	
FC(F)(F)C12CC(I)(C1)C2	136554779	HUDKTQZFLROHKK-UHFFFAOYSA-N	262.012	2.906	0	50	CFAA	
CCc1ccc([C@H](O)CNC2CC(OC(C)C)C2)cc1	289339590	HRAZIBZXWGKUAL-OFLPRAFFSA-N	277.408	2.828	0	50	CFAA	
Cc1nn(C)c(C(=O)N(C)Cc2ccsc2)c1Cl	426599811	WPMAEBNCOOFING-UHFFFAOYSA-N	283.784	2.716	0	50	CFAA	
CN(C(=O)c1cc(F)c(Cl)cc1Cl)[C@@H]1CCNC1	179048709	LMHODLXVISKUSA-SSDOTTSWSA-N	291.153	2.566	0	50	CFAA	
CCc1nn(C)cc1-c1ccc(OCCOC)cc1	426643096	ZUWBDQWKNFEJMR-UHFFFAOYSA-N	260.337	2.675	0	50	CFAA	
C[C@H](NC(=O)CCCc1cn[nH]c1)C1=CCCCC1	96131013	KLUTXLSCHJIKEX-LBPRGKRZSA-N	261.369	2.738	0	50	CFAA	
CCCn1ncnc1-c1ccc([C@H](C)N(C)C)cc1	96167178	UHHNAGUHPWUWOQ-LBPRGKRZSA-N	258.369	2.978	0	50	CFAA	
CC(C)(CNC(=O)[C@@H]1[C@H]2CCC[C@H]21)CC1CCOCC1	252517875	UCAVKWGKFVKDKY-FICVDOATSA-N	279.424	2.992	0	50	CFAA	
c1cc2ccc(CN3CCCC4(CCNCC4)C3)nc2[nH]1	534592130	WAGMJABGRPODPB-UHFFFAOYSA-N	284.407	2.529	0	50	CFAA	
CCC[C@@H](NC(=O)c1cccn1C1CC1)c1nccn1C	534635620	RIJQMPVYHXEVPM-CYBMUJFWSA-N	286.379	2.828	0	50	CFAA	
Cc1nc(C(=O)N(C)Cc2cccs2)cs1	825317493	CYXBLGCNEARRRU-UHFFFAOYSA-N	252.364	2.785	0	50	CFAA	
CC[C@@H](C(=O)NCc1nc2ccc(C)cc2[nH]1)n1cccc1	822673388	HFZTURIIIWMUOO-HNNXBMFYSA-N	296.374	2.940	0	50	CFAA	
C[C@H]1CN(C(=O)/C=C/c2ccccc2Cl)CC[C@H]1CN	1875276611	INEWZPHWKRZEIP-UTTOWCGFSA-N	292.810	2.797	0	50	CFAA	
CN(C)C/C=C/C(=O)N1[C@H]2CC[C@H]1CC(CC(F)F)C2	1875378984	JTZAJADBQRTRFK-GFSGRHGLSA-N	286.366	2.529	0	50	CFAA	
CN(C)C/C=C/C(=O)NCc1cc2cc(F)ccc2s1	1875375511	FUGATOHGHPCDBZ-ONEGZZNKSA-N	292.379	2.774	0	50	CFAA	
C[C@@H](Cc1ncc[nH]1)OCc1cc2ccccc2oc1=O	1165857994	XEZHRGLCWZARAT-NSHDSACASA-N	284.315	2.664	0	50	CFAA	
CCc1nccn1CCC(=O)Nc1ccc2c(c1)C[C@H](C)O2	952979486	QCDBOFHMLBMDRF-LBPRGKRZSA-N	299.374	2.798	0	50	CFAA	
Cc1cc(=NC(=O)N[C@@H](c2ccccn2)C2CC2)cc(C)[nH]1	1333063195	LHANYQYWDMCDJS-MRXNPFEDSA-N	296.374	2.788	0	50	CFAA	
Cc1nc(Cl)c2c(I)c[nH]c2n1	77031846	PLKRSMDMXVKCAM-UHFFFAOYSA-N	293.495	2.524	0	50	CFAA	in-vitro
CO[C@H](C)COC(=O)c1coc(C2CCCCC2)n1	170609497	UALYPDZAULPRDJ-SNVBAGLBSA-N	267.325	2.914	0	50	CFAA	
O=C(Cc1ccn[nH]1)N[C@@H]1CC[C@@H](c2cccc(F)c2)C1	280344007	WPKLAHYKEDBQMM-TZMCWYRMSA-N	287.338	2.544	0	50	CFAA	
Cc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C	408519345	DATYXQYROMSFEN-ZDUSSCGKSA-N	292.379	2.649	0	50	CFAA	
CC(C)c1cccc(Cn2nc(C(C)(C)C)oc2=O)n1	225529229	LMFVQEMQIJUMEW-UHFFFAOYSA-N	275.352	2.701	0	50	CFAA	
Cc1cc2ncn(CC(=O)Nc3nccs3)c2cc1C	194643691	KFKJGDFIONIAHT-UHFFFAOYSA-N	286.360	2.748	0	50	CFAA	
COc1ccccc1[C@@H](C)N(C)CC1CCNCC1	67841444	YOLXLZWGETWTKJ-CYBMUJFWSA-N	262.397	2.688	0	50	CFAA	
c1ccc(N2CC[C@H](N3CC(c4ccncc4)C3)C2)cc1	1506426859	TYFYLPGUDUHAMA-SFHVURJKSA-N	279.387	2.760	0	50	CFAA	
Cc1ccc(CN2C[C@@H](O)[C@H](F)C2)c2ccccc12	1506418954	XEQAVIQKMKDIHC-HZPDHXFCSA-N	259.324	2.663	0	50	CFAA	
CC[C@H](NC(=O)c1ccns1)c1ccc(C)cn1	1857681771	APMNHYIQPJGKQD-JTQLQIEISA-N	261.350	2.728	0	50	CFAA	
O=Cc1cccn1-c1ccc(I)cc1	165840	WUJSQGDQAWTXOA-UHFFFAOYSA-N	297.095	2.894	0	50	CFAA	in-vitro
CCCCCC[C@@H]1CCC[C@H]1N[C@@H]1CNC(=O)C1	221829763	LREAMVOATQIAJB-HZSPNIEDSA-N	252.402	2.604	0	50	CFAA	
CCCn1c2ccc(F)cc2c2nnc(S)nc21	5822858	WUAFAMKDIOGHBK-UHFFFAOYSA-N	262.313	2.817	0	50	CFAA	
Cc1cc(NC(=O)C[C@H](C)n2nc(C)c(C)c2C)no1	12420501	QGYJQNYLKFAVKK-QMMMGPOBSA-N	276.340	2.695	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)N[C@@H](C)CC)cc1	14837613	MMVRATFIHOHSON-NSHDSACASA-N	262.353	2.954	0	50	CFAA	
CCOc1cc(C(=O)O)c(Br)cc1OC	16475412	DVXLGUUTNVHMDI-UHFFFAOYSA-N	275.098	2.555	0	50	CFAA	
Cc1ccoc1-c1nc(CCCN2CCCC2)no1	19781874	PMUFEAOSZGROSN-UHFFFAOYSA-N	261.325	2.666	0	50	CFAA	
CN(Cc1noc2c1CCCC2)Cc1cnc2ccccn12	19144122	GEYWSTVIPUVORF-UHFFFAOYSA-N	296.374	2.833	0	50	CFAA	
Cc1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc1	470528	XVZYGAXLSJXTOU-UHFFFAOYSA-N	285.299	2.711	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(F)cc1	2389159	WRVBNEFIXONNFA-NSHDSACASA-N	283.299	2.866	0	50	CFAA	in-vitro
C[C@@H](NCc1ccc(O)nc1)[C@H](c1ccccc1)N(C)C	585140466	FQNNRIRYQWMOHE-CXAGYDPISA-N	285.391	2.568	0	50	CFAA	
Cc1nc(-c2cccnc2)nc(NCc2cnn(C)c2)c1C	265409258	DKUGXTRZWAHYEL-UHFFFAOYSA-N	294.362	2.501	0	50	CFAA	
C[C@@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)c1ccco1	267268614	ADCMGNILNMBOHV-GDBMZVCRSA-N	298.386	2.920	0	50	CFAA	
C[C@](O)(CNC(=O)c1[nH]ccc1C1CC1)c1ccccc1	837420276	SQFLRTLXVDFXJV-KRWDZBQOSA-N	284.359	2.530	0	50	CFAA	
Brc1cnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)nc1	230155256	PPWQOBLIFHJFDV-HBNTYKKESA-N	298.184	2.609	0	50	CFAA	
COc1ccc(C(C)(C)C)cc1NC(=O)CCC(=O)O	6728948	XGXJEUZGJZGHPY-UHFFFAOYSA-N	279.336	2.796	0	50	CFAA	
O=C(Nc1cc(Cl)ccc1Cl)N1CCCN1	400282739	JKLXTVMTZFBLRA-UHFFFAOYSA-N	260.124	2.736	0	50	CFAA	
C[C@@H](NCc1cccc2[nH]ccc12)[C@@H](O)C(F)(F)F	631234590	DUFABZCIKUASSG-PRHODGIISA-N	272.270	2.569	0	50	CFAA	
c1ccc([C@H]2CCN2Cc2ccn3ncnc3c2)cc1	1953120925	AZJXEDVYIRRBKL-OAHLLOKOSA-N	264.332	2.676	0	50	CFAA	
Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	102385	FYLWYXQJWFHHKR-UHFFFAOYSA-N	265.309	2.935	0	50	CFAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCC1=CCCCC1	142796	RGSAKBVUFAWDKJ-ZIAGYGMSSA-N	279.380	2.884	0	50	CFAA	
CC1CCN(CCC(=O)Nc2ccc(F)cc2)CC1	176619	ZFJYXDNPVXDDHC-UHFFFAOYSA-N	264.344	2.886	0	50	CFAA	
CC[C@H](C)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1	300237	QQDZRLNEBVHNOB-CMPLNLGQSA-N	261.321	2.638	0	50	CFAA	
O=C(COc1ccc(F)cc1)Oc1ccc(F)cc1	315211	XTGBQCVGDQDIJV-UHFFFAOYSA-N	264.227	2.949	0	50	CFAA	
CCOc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1	380246	FDHOKTGHZOGBNI-LBPRGKRZSA-N	283.393	2.648	0	50	CFAA	
COC(=O)c1cc(C=O)c2ccc3ccccc3n12	451458	ZHGLBEHYMJRBAM-UHFFFAOYSA-N	253.257	2.692	0	50	CFAA	
COc1ccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)cc1	473157	MEYRLOOKZPHAIS-GHMZBOCLSA-N	280.393	2.501	0	50	CFAA	
CCOc1ccccc1NC(=O)NCc1cccnc1	610968	QRKPMSYKJQLVHZ-UHFFFAOYSA-N	271.320	2.802	0	50	CFAA	
COC[C@H](C)NCc1cccc(-c2ccc(CCN)cc2)c1	2356135199	SXOFLWZTEUPQLK-HNNXBMFYSA-N	298.430	2.979	0	50	CFAA	
COc1ccccc1[C@@H](CC(=O)O)NC(=O)OC(C)(C)C	2585834	HTVHHPNRENCUJY-LLVKDONJSA-N	295.335	2.736	0	50	CFAA	
COc1cc(C(=O)NC2CCCCC2)ccc1OC(C)=O	2875512	FCIRSWHCFKSJLJ-UHFFFAOYSA-N	291.347	2.683	0	50	CFAA	
Fc1cccc(NC(=S)NCc2ccco2)c1	2898749	VAZUOFUISAMTIR-UHFFFAOYSA-N	250.298	2.905	0	50	CFAA	
Cc1ccc(NC(=O)NC[C@H]2CCCO2)cc1Cl	4542392	ZEJHYWMAFAYCHH-LLVKDONJSA-N	268.744	2.949	0	50	CFAA	
O=C(C[C@@H]1C=CCC1)N(C[C@@H]1CCCO1)[C@@H]1CCSC1	229203584	JKEJRKZPWAVFDH-KFWWJZLASA-N	295.448	2.856	0	50	CFAA	
CCNC(=O)c1ccc(-c2cccnc2OCC)s1	67770384	SONYQTJZOOYMAZ-UHFFFAOYSA-N	276.361	2.959	0	50	CFAA	
CCCOc1ccccc1C(=O)NC[C@@H]1CCCN(C)C1	67783658	OPPYCYCTGWSONI-AWEZNQCLSA-N	290.407	2.547	0	50	CFAA	
C[C@H](Cc1cn(Cc2csc(N)n2)nn1)c1ccccc1	67934116	JYGAVGBIVQYBPB-LLVKDONJSA-N	299.403	2.711	0	50	CFAA	
CO[C@@H](Cc1ccccc1)c1nc(-c2ncncc2C)no1	351076086	BVATXYWBUZLZIK-ZDUSSCGKSA-N	296.330	2.765	0	50	CFAA	
Cc1ccccc1NCN1C(=O)c2ccccc2C1=O	195149	NQFGNBHSUHBBGD-UHFFFAOYSA-N	266.300	2.661	0	50	CFAA	biogenic
COc1ccc([C@H](C)NCCn2ccnc2)c(C)c1OC	285505110	CWGVSYQKLXROQL-ZDUSSCGKSA-N	289.379	2.560	0	50	CFAA	
CNC(=O)c1ccc(OC)c(-c2cccc(NC(C)=O)c2)c1	32534835	WYUVJDWEMYNYSC-UHFFFAOYSA-N	298.342	2.680	0	50	CFAA	
O=C(O)CCN1CCC[C@@H](CCc2cccc(F)c2)C1	72146754	NYUDXVZPOOUBMW-AWEZNQCLSA-N	279.355	2.945	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)[C@H]1CCCNC1	36172571	AXJBZGIMGVPAQZ-VIFPVBQESA-N	253.729	2.531	0	50	CFAA	
CCCc1nnc(S)n1CC(=O)Nc1cscc1C	151340679	WCZPOLXLMSBVCL-UHFFFAOYSA-N	296.421	2.528	0	50	CFAA	
COc1ccccc1-c1ncc(CN2CCOCC2)s1	215233698	QIXGWVRQPAYONY-UHFFFAOYSA-N	290.388	2.651	0	50	CFAA	
COc1ccccc1OC1CN(C[C@H](C)C(F)(F)F)C1	72125672	HOHXLHOOQZNCGF-JTQLQIEISA-N	289.297	2.957	0	50	CFAA	
Cc1nn(C)cc1[C@@H]1CCCN1Cc1ccc2c[nH]nc2c1	362337997	ZVBYDDPLPDOWQY-KRWDZBQOSA-N	295.390	2.942	0	50	CFAA	
C/C=C/Cc1nnc(C(=O)N(C)CCc2ccccc2)o1	71762250	QPQAHYJJHZUNPC-ONEGZZNKSA-N	285.347	2.503	0	50	CFAA	
Cn1ccnc1SCCNc1ccc2cc[nH]c2n1	72163142	VBHZPBOBGJMVNZ-UHFFFAOYSA-N	273.365	2.501	0	50	CFAA	
Cc1n[nH]cc1CN1CCC[C@H](O)c2cc(F)ccc21	365133248	LWJVKHUGMPTGQH-HNNXBMFYSA-N	275.327	2.691	0	50	CFAA	
FC(F)n1ccnc1CN1CCOC[C@@H](C2CCC2)C1	367824769	RTZSCLYMJPPISK-LBPRGKRZSA-N	285.338	2.527	0	50	CFAA	
CC(C)(C)OC(=O)N1CCC[C@@H](CSc2cnn[nH]2)C1	156016125	GVLGBBWVQRCGIM-SNVBAGLBSA-N	298.412	2.544	0	50	CFAA	
CON(C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C)C1CCCC1	157737166	XLJJVSXEFIARRP-QWHCGFSZSA-N	267.369	2.570	0	50	CFAA	
CC(C)CNC(=O)c1ccccc1NC(=O)C(C)C	48443019	SCSGSVAYUHYVBO-UHFFFAOYSA-N	262.353	2.667	0	50	CFAA	
CCCO[C@H](C)C(=O)NCc1cc2cc(OC)ccc2[nH]1	223271085	AZGNVFCWJGRMMC-LLVKDONJSA-N	290.363	2.608	0	50	CFAA	
CC[C@H](OC)C(=O)Nc1ccc(N(C)C)c(Cl)c1	49423740	CODWWSLPFUVBSA-LBPRGKRZSA-N	270.760	2.770	0	50	CFAA	
CC(C)(C)OC(=O)N1CC[C@@H](C(C)(C)C)[C@H]1C(=O)O	221036885	OYCXEMDWDDPRTN-ZJUUUORDSA-N	271.357	2.743	0	50	CFAA	
COc1cc(-c2ccc([C@H](C)OC)cc2)nc(OC)n1	426602503	NBBWHBMVNRXOMU-JTQLQIEISA-N	274.320	2.868	0	50	CFAA	
CC(C)(CCO)Nc1c(F)c(F)c(F)c(F)c1F	142224718	OONDYVAWDHEFLV-UHFFFAOYSA-N	269.213	2.955	0	50	CFAA	
CCO[C@@H]1C[C@H]1C(=O)N1CC2(CCC2)[C@@H]1c1ccncc1	621165735	AOGCIGZOFVOJRC-KFWWJZLASA-N	286.375	2.560	0	50	CFAA	
COc1ccc2c(c1)OC[C@@H](CNC(=O)C1CCCC1)C2	91304638	CBPGOXKDFNZLME-GFCCVEGCSA-N	289.375	2.553	0	50	CFAA	
COC[C@@H](NC(=O)c1cccn1C1CC1)c1ccco1	182269793	KLRJFAJSPTXYIK-GFCCVEGCSA-N	274.320	2.534	0	50	CFAA	
Cc1ccc(OC[C@H](O)CNC[C@H]2C[C@H]3C=C[C@H]2C3)cc1	606422351	SYRZWYRPHCBUAH-MWDXBVQZSA-N	287.403	2.537	0	50	CFAA	
C[C@@H]1CN(Cc2cncn2C2CCCCC2)CCCO1	252504542	VJYJJBYMGBPQHQ-CQSZACIVSA-N	277.412	2.999	0	50	CFAA	
COc1ccc(C)cc1C(=O)NCC[C@@H]1CCCOC1	534651806	YIOYZCBNWHEPRY-ZDUSSCGKSA-N	277.364	2.550	0	50	CFAA	
CC[C@H](NS(=O)(=O)CC1CCCC1)c1ccccn1	534650461	KBCWAXIAMNELED-ZDUSSCGKSA-N	282.409	2.642	0	50	CFAA	
CCc1nccn1C[C@@H](C)NCCc1ccccc1OC	1506413014	QHNRLQDXGLUKIL-CQSZACIVSA-N	287.407	2.675	0	50	CFAA	
CCCCn1nc(C)nc1-c1cn2ccccc2n1	584898350	QAQZXNHMUXOHMD-UHFFFAOYSA-N	255.325	2.701	0	50	CFAA	
CC(C)(O)[C@@H]1CCN(Cc2ccc3[nH]ccc3c2)C1	670460972	YEPDCSXGMBNLGJ-CQSZACIVSA-N	258.365	2.761	0	50	CFAA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)C(C)=C2CCCC2)C1	888077743	SAZBWZYKVICMSJ-ZIAGYGMSSA-N	289.379	2.589	0	50	CFAA	
Cc1cc(NC(=O)[C@H](C)N2[C@H](C)CC[C@H]2C)ccc1O	245901246	UDHINFXEVWTDMG-UPJWGTAASA-N	276.380	2.900	0	50	CFAA	
c1ccc(CNC2=NCC[C@@H](c3ccccc3)N2)cc1	1776006327	RJOGNDLJSFMYGN-INIZCTEOSA-N	265.360	2.867	0	50	CFAA	
Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1	1337327808	UCNPKOOFLRTWCL-UHFFFAOYSA-N	258.296	2.822	0	50	CFAA	
Cc1cc(-c2nc(-c3ccc(OCC4CC4)nc3)no2)n[nH]1	273879399	OKYREVWULCXUSG-UHFFFAOYSA-N	297.318	2.619	0	50	CFAA	
CCn1nccc1[C@@H]1OCC[C@H]1CNCc1ccsc1	275359200	ATWGVKDVRKQAKM-DZGCQCFKSA-N	291.420	2.832	0	50	CFAA	
COc1cccc([C@H](C)NCc2ccc3[nH]c(=O)[nH]c3c2)c1	170076535	HOTMHMVGHHJXIY-NSHDSACASA-N	297.358	2.716	0	50	CFAA	
COc1ccc(N(C)C(=O)[C@@H]2CCCO[C@H]2C(C)C)cn1	408474809	RDUJONNNRAJAPO-HIFRSBDPSA-N	292.379	2.504	0	50	CFAA	
C[C@@H]1C[C@@H](C)CN(C(=O)NCCSC(F)(F)F)C1	170646676	IIRZBFRTKQYSGH-RKDXNWHRSA-N	284.347	2.927	0	50	CFAA	
Fc1cccc(Cl)c1CCCN1CCC2(C1)OCCO2	170607049	SHGPPAHNUIEYCE-UHFFFAOYSA-N	299.773	2.861	0	50	CFAA	
Nc1ncnc(N[C@@H]2CCCC[C@@H]2n2cccn2)c1Cl	225480247	DRAZLDIVKQBZDY-ZJUUUORDSA-N	292.774	2.505	0	50	CFAA	
Cc1cc2cc(NC(=O)N(C)CC3(CO)CC3)ccc2[nH]1	188126321	VKWJAQULEYGJRL-UHFFFAOYSA-N	287.363	2.713	0	50	CFAA	
COc1cccc2c1CCC[C@@H]2N[C@@H](CCO)CSC	194899111	SFGJFOLMASOFCV-WFASDCNBSA-N	295.448	2.776	0	50	CFAA	
c1ccc(OCCN2CCO[C@H](c3nccs3)C2)cc1	195521245	WFALSLKNDYKXJO-AWEZNQCLSA-N	290.388	2.595	0	50	CFAA	
Cc1n[nH]c(C)c1CN1CC(Cc2ccc(F)cc2)C1	656667639	ANOWTATZFXSLTH-UHFFFAOYSA-N	273.355	2.840	0	50	CFAA	
CO[C@@H](Cn1nnc(-c2ccccc2)n1)C1CCCC1	657217289	NTRYPPLAKSUZJM-AWEZNQCLSA-N	272.352	2.545	0	50	CFAA	
CC[C@@H](Cc1ccccc1-c1cnn(C)c1)C(=O)O	584666203	MVKKMURMGSLPJY-NSHDSACASA-N	258.321	2.740	0	50	CFAA	
CC(C)(CNCCCc1csc(N)n1)N1CCCCC1	1506416755	FBSBFSNGAZRGJA-UHFFFAOYSA-N	296.484	2.512	0	50	CFAA	
C[C@@H](Cc1cnccn1)NCc1ncc(Cl)cc1Cl	1857530355	VOZBRXMIBLFVIL-VIFPVBQESA-N	297.189	2.899	0	50	CFAA	
CCCn1ncc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c1C	216193541	SABURRCKLUEQDP-ZBFHGGJFSA-N	283.375	2.887	0	50	CFAA	
Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccccc2)c1	443329	BYKDOZUSBHVCRR-BQYQJAHWSA-N	297.383	2.916	0	50	CFAA	aggregator
CC(C)(C)NC(=O)c1ccc(NC(=O)C(F)(F)F)cc1	4869204	KISOLZWFFJRNKZ-UHFFFAOYSA-N	288.269	2.716	0	50	CFAA	
FCC[C@H]1CCCN(c2nnc(-c3ccon3)s2)C1	664416175	UYYFMYBDWBHERM-SECBINFHSA-N	282.344	2.769	0	50	CFAA	
CC(C)Oc1cccc(C(=O)N[C@H](C)[C@@H]2CCCO2)c1	12382794	LAFHIYNMPBCPLY-DOMZBBRYSA-N	277.364	2.771	0	50	CFAA	
CC(C)N1C(=O)CC[C@@H]1CCNCc1cccc(F)c1	12454879	JROZQHGGGKIRHV-OAHLLOKOSA-N	278.371	2.705	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H](CCO)c1ccc(F)cc1	15442599	DUIAONVVNKFUPE-LBPRGKRZSA-N	269.316	2.774	0	50	CFAA	
c1cc(N[C@@H]2CCSC2)ncc1-c1nc(C2CC2)no1	19227866	JPKKJBSXQYHWGN-LLVKDONJSA-N	288.376	2.926	0	50	CFAA	
Cc1cccc(F)c1C(=O)N(C)[C@H](C)c1ccncn1	1857689775	LDJFYJCXFWOYEK-LLVKDONJSA-N	273.311	2.757	0	50	CFAA	
CC(C)Oc1ccc(CN2CCNCC2)cc1Cl	19894098	WEWLHDCRCZQMAX-UHFFFAOYSA-N	268.788	2.532	0	50	CFAA	
CCC[C@@H]1CCCC[C@@H]1NC(=O)NC1CCN(C)CC1	590631088	IVCRBXUYHIZFAM-HIFRSBDPSA-N	281.444	2.739	0	50	CFAA	
C=CC(=O)N(CCc1ccccc1)Cc1cccnc1	1120549290	CMMQEUONYPHRGM-UHFFFAOYSA-N	266.344	2.839	0	50	CFAA	
O=C(NC[C@H](CC1CC1)C(=O)O)C1CCCCCCC1	405271371	UYDNFLHQSHLZGI-AWEZNQCLSA-N	281.396	2.964	0	50	CFAA	
C=CC(=O)N1CCC2(CC1)OCCc1cc(Cl)sc12	2325890325	FRMSEUWYPNPBQU-UHFFFAOYSA-N	297.807	2.978	0	50	CFAA	
CC(C)Nc1nc(-c2ccccc2)nc(-n2ccnc2)n1	108850	UQEXOFCAYJFPPD-UHFFFAOYSA-N	280.335	2.545	0	50	CFAA	
C[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccccc1	359150	YDVITOASLYPIJD-MLGOLLRUSA-N	283.327	2.704	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)Cc1ccccc1	398670	DGQTYMKCRDJXGM-UHFFFAOYSA-N	269.300	2.654	0	50	CFAA	
COc1ccc(OC)c(NC(=O)OCC(F)(F)F)c1	1755624	DICZYURONFMTTH-UHFFFAOYSA-N	279.214	2.815	0	50	CFAA	
CN(C)Cc1ccc(-c2ccc(CN(C)C)cc2CO)cc1	2356156419	AWJZEQFHICWNFN-UHFFFAOYSA-N	298.430	2.969	0	50	CFAA	
CCCN(CCC)C(=S)NC(=O)c1ccc(OC)cc1	2870525	ZJIWHZMZJKQNMY-UHFFFAOYSA-N	294.420	2.832	0	50	CFAA	
O=C(N[C@H](CO)Cc1ccccc1)c1ccc(Cl)cc1	3623324	RFMBCABMTXUHPB-HNNXBMFYSA-N	289.762	2.673	0	50	CFAA	
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccco2)on1	3908422	NNMSXWOKFYWNGJ-UHFFFAOYSA-N	298.254	2.916	0	50	CFAA	
C[C@H](NC(=O)C(=S)NC1CCCC1)c1ccccc1	4813668	DULFHVYLIYWZEJ-NSHDSACASA-N	276.405	2.723	0	50	CFAA	
O=C(NCc1cccnc1)c1nc2ccccc2s1	22500755	VEDRPJXISCLEKO-UHFFFAOYSA-N	269.329	2.621	0	50	CFAA	
Cc1ccc(N2CCCN(CC3CC3)[C@@H](C(C)C)C2)nn1	106947772	FLLHJUNGTRFGRA-MRXNPFEDSA-N	288.439	2.732	0	50	CFAA	
Cc1nc(C)c(CN2CC(N3CCCC[C@H]3C)C2)s1	67770172	COLBHPSNOHPAAQ-LLVKDONJSA-N	279.453	2.819	0	50	CFAA	
CCN(CCCNC(=O)[C@H]1C[C@H]1C)c1ccccc1	248651796	NATXKULYUROUJC-HIFRSBDPSA-N	260.381	2.675	0	50	CFAA	
Cc1oncc1C(=O)N[C@H](C)c1ccccc1-n1cccn1	20638142	UFRISQVPAVYJNA-LLVKDONJSA-N	296.330	2.660	0	50	CFAA	
COc1cnccc1[C@@H](C)NC(=O)N1C[C@@H](C)C[C@@H](C)C1	249176947	FWMHTQLZYXJYNH-FRRDWIJNSA-N	291.395	2.839	0	50	CFAA	
NC(=O)c1cccc(NC(=O)c2nc3ccccc3s2)c1	121400138	QMMLXRDTLZQGMO-UHFFFAOYSA-N	297.339	2.648	0	50	CFAA	
Cc1cc(CN2CCN=C(O)C[C@@H]2c2ccccc2)on1	328607197	KYFSQXTWTNZXTK-OAHLLOKOSA-N	285.347	2.887	0	50	CFAA	
CCN1CCC[C@H](CCNC(=O)c2ncoc2C(C)C)C1	67491225	LZGQOKNYVQVKGX-CYBMUJFWSA-N	293.411	2.650	0	50	CFAA	
CCCCNS(=O)(=O)c1ccc(Cl)c(C)c1	170623968	NHWQTSWGBJFXAL-UHFFFAOYSA-N	261.774	2.727	0	50	CFAA	
COc1cccc([C@@H]2C[C@@H](O)CN2Cc2cccnc2C)c1	337391122	HBUTXTIQKAKHFO-AEFFLSMTSA-N	298.386	2.707	0	50	CFAA	
CCc1nc(C)c(C(=O)N[C@H](C)CCc2ccco2)o1	65386629	PJVBYXGUJYMCQE-SNVBAGLBSA-N	276.336	2.890	0	50	CFAA	
CC(C)[C@@H](C)C(=O)N1CCc2c(F)ccc(C(=O)O)c2C1	630240332	JUYLGWSHBHTVAZ-SNVBAGLBSA-N	293.338	2.701	0	50	CFAA	
CN(Cc1cccc2cnccc12)c1cnccn1	77406722	KGUGAGGOTDHCEC-UHFFFAOYSA-N	250.305	2.661	0	50	CFAA	
O=C(C[C@H]1CCNC1)Nc1ccc2nc(C3CC3)oc2c1	130123048	LIMIVJNSWCALJD-SNVBAGLBSA-N	285.347	2.643	0	50	CFAA	
O=C(CCc1ccc(F)c(F)c1)NCCc1cccnc1	215444359	BIIIPBUSZRBUTP-UHFFFAOYSA-N	290.313	2.651	0	50	CFAA	
CC(C)(C)OC(=O)n1c(CCC(=O)O)nc2ccccc21	35287551	VOYMPBDPJJFREO-UHFFFAOYSA-N	290.319	2.837	0	50	CFAA	
CCOCC(=O)N(C)CCCOc1ccc(Cl)cc1	79169696	YRKVVPKUHIDHCK-UHFFFAOYSA-N	285.771	2.604	0	50	CFAA	
CNC(=O)c1cccc(NC(=O)NC23CCC(CC2)C3)c1	363725465	CQYIVUTYYVWXLG-UHFFFAOYSA-N	287.363	2.500	0	50	CFAA	
O=Cc1c(F)cc(F)c(I)c1F	36532783	OLAFVKMIABDQNY-UHFFFAOYSA-N	285.990	2.521	0	50	CFAA	
Cc1ccc([C@H]2CCCN2C(=O)c2ccn(C)n2)cc1	36620606	ABIOUOHRCANPTR-OAHLLOKOSA-N	269.348	2.706	0	50	CFAA	
O=C([C@@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CCNCC1	159341766	HEKBWLHMBDPCHC-WDEREUQCSA-N	299.201	2.529	0	50	CFAA	
CO[C@@H](C(=O)Nc1cnc2ccccc2n1)c1ccccc1	177013003	LOZXDWLDLCTNFY-MRXNPFEDSA-N	293.326	2.956	0	50	CFAA	
Cc1noc(C)c1C(=O)N[C@@H]1C[C@H]1c1cccc(F)c1	194961896	HLJKRIXZNFEPGZ-QWHCGFSZSA-N	274.295	2.716	0	50	CFAA	
COc1ccc(F)c(CNC2(CCO)CCCC2)c1	293380783	WCYKQSHCBHLTMD-UHFFFAOYSA-N	267.344	2.619	0	50	CFAA	
CC[C@H](C)c1ccccc1OCC(=O)NCc1ccon1	81058220	FCINZWIVZIOPEC-LBPRGKRZSA-N	288.347	2.883	0	50	CFAA	
COc1cccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c1	43157555	LKOGBRXABVWQOD-PMPSAXMXSA-N	261.365	2.651	0	50	CFAA	
COCCN1C[C@@H](Cc2ccc(Cl)c(C)c2)CC1=O	220162669	QNLZMXJRJRITBM-ZDUSSCGKSA-N	281.783	2.686	0	50	CFAA	
CCCC[C@@H]1C[C@@H]1C(=O)NCc1nc(C)cc(C)n1	426512098	JGAUAVZQNSCCJX-OLZOCXBDSA-N	261.369	2.536	0	50	CFAA	
CCN1CCC[C@H]1CNCc1cc(O)c2cc(C)ccc2n1	92037700	RICCEBAFVWWMMA-HNNXBMFYSA-N	299.418	2.823	0	50	CFAA	
CC1(C)CN(C(=O)NCc2cccc(F)c2)CC[C@]1(C)O	91656037	HQISZLFEVOLTIF-INIZCTEOSA-N	294.370	2.518	0	50	CFAA	
CC[C@H](Nc1nnc(C2CCC2)o1)c1cn2cccnc2n1	95381837	NJXUENZCIHZZCV-NSHDSACASA-N	298.350	2.943	0	50	CFAA	
CC(C)[C@]1(O)CN(C(=O)CCCc2cccs2)C[C@H]1C	91486271	IAMFHSDPBUYWQM-CZUORRHYSA-N	295.448	2.936	0	50	CFAA	
FC(F)(F)Sc1ncc(Br)cn1	701713239	HRSLSXKSIRFEIP-UHFFFAOYSA-N	259.050	2.851	0	50	CFAA	
Cc1cc(C[C@@H](C)n2cnc3c(C)csc3c2=O)n[nH]1	584887975	AFFQLOZTAMYMDT-SNVBAGLBSA-N	288.376	2.602	0	50	CFAA	
O=c1c2c(Cl)cccc2ncn1CCC[C@H]1CCOC1	584891372	OEERJHGEIBSVBJ-NSHDSACASA-N	292.766	2.867	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncnc2ccsc12	670457643	AGXUEQRMZHXJTB-URLYPYJESA-N	275.377	2.838	0	50	CFAA	
Cc1nccn1C[C@@H]1CCCN(c2ncc(Cl)cn2)C1	670446611	SAIWNQVDNSFWOV-LBPRGKRZSA-N	291.786	2.552	0	50	CFAA	
Cc1cc(C(=O)N(C)C[C@H]2Cc3ccccc3O2)cc(C)n1	584889536	NBTYXCYNPXYROJ-MRXNPFEDSA-N	296.370	2.774	0	50	CFAA	
Cc1cc(C)c(-n2cccn2)c(CN(C)CC2(C)COC2)c1	670460121	WHDVTBFHIVMUPZ-UHFFFAOYSA-N	299.418	2.957	0	50	CFAA	
CCCCc1onc(-c2cncs2)c1C(=O)O	675057755	NGJGRASULWIVIW-UHFFFAOYSA-N	252.295	2.839	0	50	CFAA	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)O)CC1	1554770487	NSKDBCZQSCYLAP-VHSXEESVSA-N	257.330	2.545	0	50	CFAA	
c1cncc(-c2noc(CN3CCC[C@@H]3C3CCC3)n2)c1	1875254518	XZFYVLXFPKOZMZ-CQSZACIVSA-N	284.363	2.896	0	50	CFAA	
c1nc2c([nH]1)[C@H]1CCCN(CCOCC3CCC3)[C@H]1CC2	1875275237	HVVFUPLEVKXTCE-HOCLYGCPSA-N	289.423	2.721	0	50	CFAA	
C[C@@H]1C[C@H](c2ccc(F)cc2)CN1c1ncc(C=O)cn1	881997692	NUUPWYHVJBKLTM-RISCZKNCSA-N	285.322	2.811	0	50	CFAA	
Cc1cc(NC(=O)[C@H](CC(C)C)n2cccc2)nn1C	888104561	CPEGCQRYBGEXLI-ZDUSSCGKSA-N	274.368	2.756	0	50	CFAA	
CC(C)=CCN1CCC(CNC(=O)c2cscn2)CC1	952970167	HXNABRUIWVYVRA-UHFFFAOYSA-N	293.436	2.551	0	50	CFAA	
C=CS(=O)(=O)CCN1CC[C@@H](C)C[C@H]1c1ccco1	1775994818	HMYHWRMPKWBAQF-OLZOCXBDSA-N	283.393	2.611	0	50	CFAA	
CO[C@H]1COCC[C@@H]1NC(=O)c1ccc(C(C)(C)C)cc1	1565513710	OIRLNIGWUMYXKX-GJZGRUSLSA-N	291.391	2.518	0	50	CFAA	
Cc1cc(N[C@H](C)C[S@](C)=O)c2cc(F)ccc2n1	273184905	QLZXRISDLOLHBR-DGIBIBHMSA-N	280.368	2.861	0	50	CFAA	
C[C@@H](O)c1cnc(CN(C)C(C2CC2)C2CC2)s1	585085293	QMUSLGJMFHRSRW-SECBINFHSA-N	266.410	2.817	0	50	CFAA	
c1cc(N2CCCc3occc3C2)nc(-n2ccnc2)c1	585083428	GBYCULKWTMUUJX-UHFFFAOYSA-N	280.331	2.813	0	50	CFAA	
C[C@@H]1OCCC[C@@H]1C(=O)Nc1ccnn1Cc1ccccc1	276717711	YWTPAGUTHZAPLH-ZFWWWQNUSA-N	299.374	2.685	0	50	CFAA	
O=C(Nc1cc2ccccc2cc1C(=O)O)c1ncccn1	170671710	YHCFWTYVKLUJCH-UHFFFAOYSA-N	293.282	2.580	0	50	CFAA	
CC[C@@H](C)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1	170637851	TUSXVMKYEJGDTC-KFWWJZLASA-N	268.445	2.606	0	50	CFAA	
CC[C@@H](NC(=O)N1CCO[C@](C)(CC)C1)c1nccs1	170604313	KZCHMOWBVIMBDO-BXUZGUMPSA-N	297.424	2.805	0	50	CFAA	
CC(C)c1cc(C(=O)N2CCCC[C@@H]2C[C@H](C)O)no1	279766111	MJPBNQMBBSFZGJ-NWDGAFQWSA-N	280.368	2.564	0	50	CFAA	
C[C@H](C(=O)N1CCCC1)N1CC[C@@H](c2cccc(F)c2)C1	225244145	FFHLQVHGZCQFMF-UKRRQHHQSA-N	290.382	2.626	0	50	CFAA	
O=C1[C@H](n2ccnc2)CCN1c1ccc(Cl)c(F)c1	192628801	BRNQIDPNFPXSBT-GFCCVEGCSA-N	279.702	2.654	0	50	CFAA	
CCNc1ccc(-c2cc(OC)cc(OC)c2)nn1	94652392	QPUAFTXCBOQXCN-UHFFFAOYSA-N	259.309	2.593	0	50	CFAA	
COc1ccc(F)cc1-c1cc(C(N)=O)ccc1C	1506431594	QMJUSYUMFKAZOH-UHFFFAOYSA-N	259.280	2.909	0	50	CFAA	
CN1C(=O)N[C@H]2C[C@@]1(C)Oc1cc(Cl)ccc12	1615613421	WJBRYMGZGAFHSY-JOYOIKCWSA-N	252.701	2.535	0	50	CFAA	
CC(C)Cc1nnc(NC(=O)COc2ccccc2)s1	5009959	HIZVBXGWGSDQNA-UHFFFAOYSA-N	291.376	2.754	0	50	CFAA	
CCN1CCN(C(=S)Nc2ccc(C)c(Cl)c2)CC1	5041668	YHODDEASPOPINL-UHFFFAOYSA-N	297.855	2.983	0	50	CFAA	
CC(C)COc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1	16488853	UMPDBXKPXOEDHB-OKILXGFUSA-N	291.391	2.971	0	50	CFAA	
Cc1cnccc1CC(=O)Nc1ncccc1OC(C)C	225552488	QUEHYLJADKWYSN-UHFFFAOYSA-N	285.347	2.753	0	50	CFAA	
CC1(O)CN(C(c2ccccc2)c2ccccc2)C1	2548787	BCVZHHLJPZIBCC-UHFFFAOYSA-N	253.345	2.843	0	50	CFAA	in-vitro
Cc1c(C(=O)N(CC(=O)O)C2CC2)oc2c(C)cccc12	237751264	GVSBGFHXGQMIBV-UHFFFAOYSA-N	287.315	2.739	0	50	CFAA	
Cc1nc2ccc(NC(=O)c3ccnc(C4CC4)c3)cn2n1	560663178	CTAXKWSUTHXZQK-UHFFFAOYSA-N	293.330	2.562	0	50	CFAA	
Cn1ccc(NC(=O)N2CCC[C@@H](Nc3ccccc3)C2)n1	150879949	VFKNWMBUWMFEJG-CQSZACIVSA-N	299.378	2.529	0	50	CFAA	
Fc1ccccc1C1CN(c2ncnc3[nH]ccc23)C1	360106164	WZIMNPRLLOZUMG-UHFFFAOYSA-N	268.295	2.701	0	50	CFAA	
CC(=O)N(C)c1ccc(NC(=O)c2ccco2)cc1	31645	DNEDSQODYYQZCI-UHFFFAOYSA-N	258.277	2.515	0	50	CFAA	
CCCCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1	2879773	BKUHVGXETQGPBV-OAHLLOKOSA-N	277.364	2.774	0	50	CFAA	
C[C@H]1CCc2sc(C(=O)NC[C@H]3CCCO3)cc2C1	13331190	FNFJHNKASSAHNU-CMPLNLGQSA-N	279.405	2.782	0	50	CFAA	
O=C(O)[C@H]1CCCN1Cc1ccc(Cl)c2cccnc12	157539781	NNOJAUVVRRMYTE-CYBMUJFWSA-N	290.750	2.937	0	50	CFAA	
O=C(Nc1ccc(Cc2ccncc2)cc1)[C@H]1CCCO1	1422629	RRGLGTMKFMVERZ-MRXNPFEDSA-N	282.343	2.790	0	50	CFAA	
CC(=O)Oc1ccc2cccc(N(C(C)=O)C(C)=O)c2c1	4727601	CQTVNFKBGRZYMW-UHFFFAOYSA-N	285.299	2.665	0	50	CFAA	
Cc1nccnc1COC(=O)c1cc(Cl)ccc1F	2325818283	INDMXKWKKUKUGM-UHFFFAOYSA-N	280.686	2.935	0	50	CFAA	
CC(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3	237768	JAIAQUIWOJMGBB-UHFFFAOYSA-N	272.300	2.906	0	50	CFAA	
Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	397880	RASUCJZQQDCYQW-QWHCGFSZSA-N	261.321	2.825	0	50	CFAA	
COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1	411314	MKWCJPJTHLTTEM-UHFFFAOYSA-N	284.724	2.655	0	50	CFAA	
COc1ccc(CCNC(=O)Cc2cccs2)cc1	457159	QPCFQPUZPYHRNY-UHFFFAOYSA-N	275.373	2.658	0	50	CFAA	
O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2	513658	SMSGKLLRPBBRLP-UHFFFAOYSA-N	273.263	2.849	0	50	CFAA	
CCOC(=O)N[C@H](C(=O)OCC)c1ccc(C)cc1C	3086164	DNMDHFULLCKBOS-ZDUSSCGKSA-N	279.336	2.654	0	50	CFAA	
NCCc1ccc(-c2ccccc2CCC(=O)O)cc1	2356168329	YZQCXPHFAFTLMG-UHFFFAOYSA-N	269.344	2.872	0	50	CFAA	
COCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O	4302921	HHAFURXFSRZMAB-UHFFFAOYSA-N	289.718	2.736	0	50	CFAA	
CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O	4459786	YOQFUJMBLJZBNE-UHFFFAOYSA-N	290.116	2.828	0	50	CFAA	
COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1	4837177	PCTOTSPQXJTUKT-JYJNAYRXSA-N	261.365	2.651	0	50	CFAA	
CCN1CCC[C@@H]1CNC(=O)c1cccc(Cl)c1	4866616	GHGMBMMNNBAQKX-CYBMUJFWSA-N	266.772	2.554	0	50	CFAA	
CN(C[C@H](O)COc1ccccc1F)C1CCCCC1	4993544	WNNCLIQBKNSDEV-AWEZNQCLSA-N	281.371	2.830	0	50	CFAA	
O=C(NCc1ccccc1Cl)[C@H]1CCCC[C@H]1C(=O)O	4997342	HAHODSYNGUSLMB-NWDGAFQWSA-N	295.766	2.847	0	50	CFAA	
COc1ccc2nc3c(c(C(N)=O)c2c1)CCC[C@H]3C	6250188	JLGDMVKKUBMVSZ-SECBINFHSA-N	270.332	2.782	0	50	CFAA	
COc1ccc(CN(C)C(=O)COc2ccccc2)cc1	6729766	NSLNOATZGMISBV-UHFFFAOYSA-N	285.343	2.733	0	50	CFAA	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nccs1	7976808	QDSGPXJNDPUNJY-QMMMGPOBSA-N	266.297	2.688	0	50	CFAA	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccccc1F	100547920	KXJNSCPKVVKJJK-TXFQPVFDSA-N	271.291	2.527	0	50	CFAA	
CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@@H]1Cc1ccccc1	100123434	SSFSOCPIIFUION-OAHLLOKOSA-N	294.358	2.675	0	50	CFAA	
COC[C@@H](Cc1ccccc1)NC[C@H]1CCO[C@@H]1C(C)C	328634534	UCUWWIHKAWIPAW-KZNAEPCWSA-N	291.435	2.895	0	50	CFAA	
CC[C@H](C)NC(=O)C1CCN(Cc2ccc(F)cc2)CC1	20100468	SRJRALRJICYRJW-ZDUSSCGKSA-N	292.398	2.952	0	50	CFAA	
CCC(CC)N[C@@H]1CCCN(Cc2cccnc2)C1	65373181	PRFLHOUPDZYTMI-MRXNPFEDSA-N	261.413	2.824	0	50	CFAA	
CCc1n[nH]c(NC2CCN(Cc3ccccn3)CC2)c1C	20995250	GVUPYQQKWNAZNF-UHFFFAOYSA-N	299.422	2.752	0	50	CFAA	
COc1ccc(CN2CCC(C(N)=O)CC2)c2ccccc12	23281105	ZZNVDJAZOJWNTO-UHFFFAOYSA-N	298.386	2.546	0	50	CFAA	
CCN(C(=O)c1nn(C)c2c1CCCC2)c1ccccc1	334737172	AEZXQUKQGKNPTL-UHFFFAOYSA-N	283.375	2.966	0	50	CFAA	
CC1(C)CN(c2ncnc3[nH]c4ccccc4c23)CCO1	450250906	OZBDPKZSUACTRQ-UHFFFAOYSA-N	282.347	2.726	0	50	CFAA	
Cc1cc(C)n(C[C@H](C)NCc2ccc(C#N)cc2)n1	69749344	WBLAOOHQOCVSGR-ZDUSSCGKSA-N	268.364	2.550	0	50	CFAA	
Cc1ccccc1CC(=O)N1CC2(CCNCC2)C[C@H]1C	335276498	MUKHJDGGDUKOGL-OAHLLOKOSA-N	286.419	2.528	0	50	CFAA	
C[C@H]1CCCC[C@@H]1NC(=O)c1noc2c1CCCC2	2808558	AQEDLIVUSLYMNQ-JQWIXIFHSA-N	262.353	2.862	0	50	CFAA	
CC[C@]1(C)CCCN(C(=O)c2cn3nccc3nc2C)C1	336205508	WNFWSXRVRTWAIK-MRXNPFEDSA-N	286.379	2.690	0	50	CFAA	
CCS[C@@H]1CC[C@H](N[C@H]2CCN(CC)C[C@H]2C)C1	241588372	PCPAWUNGKCLTJV-BARDWOONSA-N	270.486	2.981	0	50	CFAA	
C[C@@H]1C[C@H]1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1	363616520	CARKLQZZNUFJQO-MLGOLLRUSA-N	290.382	2.562	0	50	CFAA	
CCCOc1ccc2c(C(CO)CO)cccc2c1	35287378	DSGHIEYBWHROTQ-UHFFFAOYSA-N	260.333	2.697	0	50	CFAA	
N[C@@H]1CCCN(C(=O)c2ccccc2Cc2ccccc2)C1	158175718	FTFRLSIQUSKQFN-QGZVFWFLSA-N	294.398	2.841	0	50	CFAA	
C[C@@]1(C(N)=O)CCCN(Cc2csc3ccccc23)C1	216179927	JNFQBCNPRBZVSE-MRXNPFEDSA-N	288.416	2.989	0	50	CFAA	
CCN(C[C@@H]1CCCO1)C(=O)c1c[nH]nc1-c1ccccc1	195293109	GRQJQLCQTRYKHQ-AWEZNQCLSA-N	299.374	2.718	0	50	CFAA	
O=c1c2ccsc2ccn1Cc1noc2c1CCCC2	179376683	IXEDMSPSMSWGON-UHFFFAOYSA-N	286.356	2.978	0	50	CFAA	
CCNCc1cccc(NC(=O)c2cnn3c2CCCC3)c1	296842707	CBEUWFZLZHRHJQ-UHFFFAOYSA-N	298.390	2.581	0	50	CFAA	
COc1cccc2c1NC(=O)C[C@@H]2c1nc(C2CCC2)no1	199287445	RIYOZTOSVQLWOT-NSHDSACASA-N	299.330	2.820	0	50	CFAA	
CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C)C	92078719	MEGMGYUHKUNVPG-ZDUSSCGKSA-N	266.360	2.733	0	50	CFAA	
O=C(c1ccsc1)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2	91390896	SYBALMUYSVXRGT-UKRRQHHQSA-N	290.432	2.695	0	50	CFAA	
CC[C@]1(CO)CCCN(Cc2ccc(OC)c(F)c2)C1	91859048	SWDKHLWCGYKQBT-INIZCTEOSA-N	281.371	2.819	0	50	CFAA	
COc1cccc(OC)c1CN1CC[C@](C)(O)C(C)(C)C1	91574726	SLOHNFLKCGNWID-KRWDZBQOSA-N	293.407	2.687	0	50	CFAA	
CCCn1ncc(C(=O)N(C)[C@H](C)c2cncs2)c1C	91655961	HKLSAFCKRGUCDS-LLVKDONJSA-N	292.408	2.891	0	50	CFAA	
CC(C)(C)OC(=O)N[C@H](CCC1CCC1)C(=O)O	204318477	OTCAYPVLVXQJGB-SNVBAGLBSA-N	257.330	2.545	0	50	CFAA	
CC[C@H](NC(=O)C1CCOCC1)c1nc(C)c(C)s1	299772211	SGPSXOZZFUECJV-LBPRGKRZSA-N	282.409	2.754	0	50	CFAA	
CCn1nc(-c2ccccc2)nc1CC1CCNCC1	823599492	BGYCCOQROATPJO-UHFFFAOYSA-N	270.380	2.507	0	50	CFAA	
Cc1noc(C)c1CCc1nc(Cc2cccs2)n[nH]1	825306736	LHBQUTJDKHOVMA-UHFFFAOYSA-N	288.376	2.847	0	50	CFAA	
O=C1CCN(Cc2ccc3occc3c2)[C@@H]2CCCN12	952995722	WOYZRDFRRKXMMA-HNNXBMFYSA-N	270.332	2.587	0	50	CFAA	
Cc1noc([C@@H](C)NCc2cc(Cc3ccccc3)on2)n1	1875291522	CEXJJKMYBVCXHL-LLVKDONJSA-N	298.346	2.808	0	50	CFAA	
COCC1(CNC(=O)c2ccc(O)c(Cl)c2)CCC1	244795454	RGTBYMHDNOXHFM-UHFFFAOYSA-N	283.755	2.592	0	50	CFAA	
CCOC(=O)[C@H](C)[C@H](C)NC(=O)Nc1cccc(F)c1	170595837	AQGGDUWSKHUCLR-ZJUUUORDSA-N	282.315	2.535	0	50	CFAA	
C[C@H](CC(=O)N1CC[C@@H](N)C[C@H]1C)c1cccc(F)c1	408519154	ICYMEUNLTNCLOL-LALPHHSUSA-N	278.371	2.658	0	50	CFAA	
Clc1ccccc1O[C@H]1CCN(Cc2ncccn2)C1	192126135	VZCBOTPQILXANU-LBPRGKRZSA-N	289.766	2.783	0	50	CFAA	
Cn1cc([C@H]2OCC[C@@H]2Nc2ncc(Cl)cc2F)cn1	192922765	OTKZAPODWQXHBT-NWDGAFQWSA-N	296.733	2.550	0	50	CFAA	
CCCNc1ccc(CNC(=O)[C@@H]2CCCOC2)cc1	193027501	ABBNUFLKGFRGJI-CQSZACIVSA-N	276.380	2.551	0	50	CFAA	
OCC[C@@H](CN[C@H]1CCC[C@@H]2C[C@H]12)c1ccccc1	667873300	YFHJFYJGSKSKEF-QZWWFDLISA-N	259.393	2.931	0	50	CFAA	
C[C@H]1CC(=O)CC[C@@H]1C(=O)OCc1cccc2c[nH]nc12	763016037	WUWTVRVVCBOETR-HZMBPMFUSA-N	286.331	2.611	0	50	CFAA	
O=C(Nc1nc(Br)ccc1O)c1ccsc1	156341525	LSNUCZNFACKUSI-UHFFFAOYSA-N	299.149	2.864	0	50	CFAA	
CN(Cc1ccccc1Cl)C[C@H]1CCC(=O)N(C)C1	1775979808	ZEDWSNYVCSCVHA-GFCCVEGCSA-N	280.799	2.640	0	50	CFAA	
Fc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1	5561182	WRPKKFVTJIQUIF-NSHDSACASA-N	279.340	2.926	0	50	CFAA	
O=C(COc1ccccc1)Nc1c(F)cccc1C(=O)O	16622639	OVWMLBCADMUUSW-UHFFFAOYSA-N	289.262	2.541	0	50	CFAA	
Cc1nn(Cc2ccccc2)c(C)c1[C@H]1CCCC(=O)N1	664099117	SVRGHZMXANNPMW-OAHLLOKOSA-N	283.375	2.889	0	50	CFAA	
CCc1nc(-c2ccc([C@H]3CNC(=O)C3)cc2)ncc1C	1875250803	IBQHXLBDGRASPF-CQSZACIVSA-N	281.359	2.618	0	50	CFAA	
Cc1ccc(NC(=O)C(=O)NCc2cccs2)c(C)c1	2846825	XNFKJMVNYZUQLO-UHFFFAOYSA-N	288.372	2.620	0	50	CFAA	
CC[C@@]12C[C@H]1CN(Cc1noc(-c3ccccc3)n1)C2	1772818674	JJBYUZDGKKNNSP-BBRMVZONSA-N	269.348	2.969	0	50	CFAA	
CCOC(=O)c1cnc(-c2ccccc2O)nc1Cl	13121813	GMUOXEQRMCUFFK-UHFFFAOYSA-N	278.695	2.679	0	50	CFAA	
Cc1c(CNc2nc(C(F)(F)F)cs2)cnn1C	270184503	APYVNYTTXXTHGZ-UHFFFAOYSA-N	276.287	2.816	0	50	CFAA	
c1ccc(N2CCCN(Cc3ccncc3)CC2)cc1	72121890	OEBFUDMPBQORDS-UHFFFAOYSA-N	267.376	2.794	0	50	CFAA	
Fc1cccc2[nH]c(=NCC3CCOCC3)sc12	450289430	BQLURMFIBBUNSU-UHFFFAOYSA-N	266.341	2.696	0	50	CFAA	
Cc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1	35537	XHMNTWCAAAUOTK-UHFFFAOYSA-N	255.273	2.976	0	50	CFAA	
O=C(O)[C@H]1CS[C@H](c2ccc(Cl)cc2Cl)N1	86111	DYBHDSFTPGYWFY-RKDXNWHRSA-N	278.160	2.782	0	50	CFAA	
Nc1c(NCc2ccccc2)c2ccccc2oc1=O	209573	RPFFYWMEJGBBDE-UHFFFAOYSA-N	266.300	2.987	0	50	CFAA	
COc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1	242154	ZLSPBDKTIQZTKV-UHFFFAOYSA-N	287.315	2.965	0	50	CFAA	
Fc1cccc(NC(=S)NCc2ccncc2)c1	302358	DMYPLWHITUQESN-UHFFFAOYSA-N	261.325	2.707	0	50	CFAA	
O=C(Cc1c(F)cccc1Cl)NCc1ccccn1	367296	YOTIXYKSNOBDEX-UHFFFAOYSA-N	278.714	2.733	0	50	CFAA	
COc1ccc(NC(=O)Cc2nc3ccccc3[nH]2)cc1	435705	MHSHRSIFDLFYHI-UHFFFAOYSA-N	281.315	2.753	0	50	CFAA	
CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(C)on1	476113	FRXHKEKVJAEVCR-GFCCVEGCSA-N	260.293	2.779	0	50	CFAA	
Cc1cc(C)nc(NC(=O)c2ccc(Br)o2)n1	513869	ZUTLMRYDQCQFSZ-UHFFFAOYSA-N	296.124	2.701	0	50	CFAA	
CC(C)CNC(=O)C(=O)Nc1ccc(C(C)C)cc1	2864778	NOXXIGNVHZDURD-UHFFFAOYSA-N	262.353	2.521	0	50	CFAA	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(F)c(F)c2)C1	3259444	KJIWLLLZHSYRNS-UWVGGRQHSA-N	289.347	2.631	0	50	CFAA	
O=C(C[C@@H](Nc1ccc(F)cc1)C(=O)O)c1ccccc1	4197488	XDUQPIIEEWRWQW-CQSZACIVSA-N	287.290	2.964	0	50	CFAA	
CCOc1ccc(Br)cc1-c1cc(N)[nH]n1	4237628	ZTWANCGJFWOAJK-UHFFFAOYSA-N	282.141	2.820	0	50	CFAA	
CSc1ncc(Cl)c(C(=O)Nc2cc(C)ccn2)n1	6710523	SUFFXBGELYYFEM-UHFFFAOYSA-N	294.767	2.808	0	50	CFAA	
CCCCn1nnnc1NCc1cccc(Cl)c1	7262196	QZGDJXFZMSYADW-UHFFFAOYSA-N	265.748	2.739	0	50	CFAA	
CC(C)(C)c1cc(Cn2ncc3ccccc3c2=O)no1	328593831	PMHJHDROQJQCLS-UHFFFAOYSA-N	283.331	2.730	0	50	CFAA	
c1ccc(-c2nnc3sc(-c4cccs4)nn23)nc1	8991630	LRBCFGNVQGOUEY-UHFFFAOYSA-N	285.357	2.976	0	50	CFAA	
Cc1ccccc1-c1noc(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)n1	102641338	WUCOCCPENHEVCW-WDNDVIMCSA-N	299.374	2.533	0	50	CFAA	
COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1	20821089	DTZQIHDGPYQURX-UHFFFAOYSA-N	282.303	2.819	0	50	CFAA	
CCCC[S@@](=O)C[C@H](O)COc1ccc(Cl)cc1	23114686	RAKXFUIHQRWVOI-XIKOKIGWSA-N	290.812	2.629	0	50	CFAA	
C(=C/c1ccccc1)\CN1CCN(Cc2ccncc2)CC1	22454655	WAIMKNMRCFZLKF-QPJJXVBHSA-N	293.414	2.913	0	50	CFAA	
c1cc(-c2nc(CCN[C@@H]3CCSC3)cs2)ccn1	65396429	UEIDAQNIRDEMJB-GFCCVEGCSA-N	291.445	2.843	0	50	CFAA	
COC1(CNc2nc3cc(F)ccc3o2)CCOCC1	120540233	JEPLYXCXQJISKD-UHFFFAOYSA-N	280.299	2.574	0	50	CFAA	
CCc1cnc(C)nc1NC[C@@H]1CC(C(C)C)=NO1	65433997	MDKXRMUUNINGKW-LBPRGKRZSA-N	262.357	2.560	0	50	CFAA	
CCCn1cc(C(=O)N(C)Cc2ccc(C)o2)c(C)n1	67785033	IJWZWTDWSNJNFX-UHFFFAOYSA-N	275.352	2.775	0	50	CFAA	
CC(C)Cc1cc(C(=O)N2CC[C@H]2C(C)C)cc(O)n1	332043793	YOIDQMBVKPCURD-AWEZNQCLSA-N	276.380	2.856	0	50	CFAA	
Cc1cc(OCCCCCNCCO)ccc1Cl	2902554	MUFDJLKLQJZGOM-UHFFFAOYSA-N	271.788	2.779	0	50	CFAA	
C[C@H](NC(=O)NCC1CC(c2ccccc2)C1)c1cn[nH]c1	252484558	FZCMGDVAKPTORT-OPFPJEHXSA-N	298.390	2.964	0	50	CFAA	
Cc1cc(C(=O)N2CC[C@H](O)C2(C)C)c(Cl)cc1F	336032323	PHJNMVMAUCRGFX-LBPRGKRZSA-N	285.746	2.773	0	50	CFAA	
Fc1ccc(N2CCCN(Cc3ccccn3)CC2)cc1	72139048	PDSYKGZMXDTJNF-UHFFFAOYSA-N	285.366	2.933	0	50	CFAA	
C[C@H]1CC[C@]2(CCN(C(=O)c3ccc4cncn4c3)C2)C1	336383280	TUEXBHARVZHJNQ-GUYCJALGSA-N	283.375	2.987	0	50	CFAA	
Cc1ccc(-c2cccc(C(=O)N(C)C)n2)cc1F	215154209	YGBFOZYPDPEMFV-UHFFFAOYSA-N	258.296	2.898	0	50	CFAA	
CCc1nccc(CN2CCC(c3ccncc3)CC2)n1	71707753	IHBRNMBXNIAZAP-UHFFFAOYSA-N	282.391	2.814	0	50	CFAA	
FC(F)COCCN1CC[C@H](n2ncc3ccccc32)C1	253421321	UPVUHFPLUSJKJA-ZDUSSCGKSA-N	295.333	2.565	0	50	CFAA	
c1ccc(Cc2nc3ncc4c(n3n2)CCCCC4)cc1	72115606	UZCCODTXQQFKTJ-UHFFFAOYSA-N	278.359	2.984	0	50	CFAA	
O=C(Nc1ccccc1F)N1CC[C@H](CN2CCCC2)C1	153241034	GFWQNLMTGJMBLQ-CYBMUJFWSA-N	291.370	2.775	0	50	CFAA	
C[C@H]1CC[C@@H](C)N1C(=O)C(=O)Nc1ccc2[nH]ccc2c1	134287509	BLAJNPDMQMQQFP-PHIMTYICSA-N	285.347	2.506	0	50	CFAA	
OCCC1(CNc2ncccc2C(F)(F)F)CC1	157242100	CJALRTMKWQIXMR-UHFFFAOYSA-N	260.259	2.675	0	50	CFAA	
Cc1nccn1-c1ccc(-c2ccnc3c2ccn3C)nn1	77320632	FAWJGSIFDAHMQK-UHFFFAOYSA-N	290.330	2.524	0	50	CFAA	
CCc1cc(NC(=O)C2[C@H]3CCCC[C@H]23)nc(C)n1	176013994	JBBDZLJQZFYZHL-RYUDHWBXSA-N	259.353	2.722	0	50	CFAA	
C[C@@H]1CN(C(=O)c2cc(F)ccc2F)c2cccnc2O1	158667496	CZDKWWWYOHRGSP-SECBINFHSA-N	290.269	2.788	0	50	CFAA	
Cc1cc(C)c2nc(C)cc(C(=O)N3CC=C[C@@H]3CO)c2c1	77471716	GANONDUUVWJGGC-CQSZACIVSA-N	296.370	2.533	0	50	CFAA	
CC(C)Nc1nc(C(=O)Nc2ccc(O)cc2)cs1	40287097	FCPDNVRDNKZGSQ-UHFFFAOYSA-N	277.349	2.921	0	50	CFAA	
Cc1nc(CN2C[C@@H](c3ccccc3)C(C)(C)C2)n(C)n1	426412466	NCVHLGOFOWJVFQ-HNNXBMFYSA-N	284.407	2.749	0	50	CFAA	
CC(C)(C)CN1C(=O)C2(CCNCC2)Nc2ccccc21	82134181	LHXJWRFDIUDSFR-UHFFFAOYSA-N	287.407	2.613	0	50	CFAA	
C[C@@H](c1cccc(-c2cnc3nncn3c2)c1)N1CCCC1	426615464	KYENASRIOLBQEJ-ZDUSSCGKSA-N	293.374	2.948	0	50	CFAA	
CC(C)[C@H](N)C(=O)N(C)Cc1cccc2ccccc12	236713995	KHYHCJQGBOGAQQ-INIZCTEOSA-N	270.376	2.782	0	50	CFAA	
COc1ccc(-c2cnc3cccnn23)c2cccnc12	426369854	DAJYTUSSANSKFW-UHFFFAOYSA-N	276.299	2.953	0	50	CFAA	
Cc1cc(C)n([C@@H]2CCN(c3nnc(C4CCC4)o3)C2)n1	95379797	WHTXDSJENYGZIE-CYBMUJFWSA-N	287.367	2.602	0	50	CFAA	
COc1nc(-c2ccccc2OCC(C)C)nn1C	426496929	MFVRWFOTWKFIRE-UHFFFAOYSA-N	261.325	2.526	0	50	CFAA	
C[C@H](CCn1cccn1)NC(=O)N1CCCCCCC1	426497359	OJLIHEDRTYBQKE-CQSZACIVSA-N	278.400	2.637	0	50	CFAA	
Cc1cc(C)n2ncc(CN(C)C3CCSCC3)c2n1	97217341	WLIITBIPYHIDGO-UHFFFAOYSA-N	290.436	2.674	0	50	CFAA	
COc1cc(-c2nc3c(Cl)nccc3[nH]2)ccc1O	95704815	CHKPFMALGLZKIV-UHFFFAOYSA-N	275.695	2.993	0	50	CFAA	
CNc1nc(C)cc(C[C@@H]2COc3ccccc3C2)n1	91452203	RHIAOTGZMWKSAV-GFCCVEGCSA-N	269.348	2.621	0	50	CFAA	
Cc1cc(C(F)(F)F)cc(=O)n1C[C@@H]1CCCCO1	95382805	ROXIZIQKNKFUJJ-NSHDSACASA-N	275.270	2.745	0	50	CFAA	
O=C(C[C@@H]1CCc2ccccc21)NCCc1cccnc1	92038207	MKFNVAFTADIDKC-INIZCTEOSA-N	280.371	2.860	0	50	CFAA	
Oc1ncccc1CN[C@H]1CCCc2ccccc2C1	624259550	PDFGYSOIUKKXFI-INIZCTEOSA-N	268.360	2.824	0	50	CFAA	
CCc1ocnc1C(=O)N[C@H](CC)c1ccncc1	356177775	QQWFFUWPXSOFPY-LLVKDONJSA-N	259.309	2.513	0	50	CFAA	
O=S(=O)(CC1CCCC1)NCCCc1ccccc1F	481224076	FEVZXSPQXUECAP-UHFFFAOYSA-N	299.411	2.868	0	50	CFAA	
CCCC[C@H](NC(=O)CCN1CCCC1)c1cccnc1	822830936	SYPYFJPLEFJSHL-INIZCTEOSA-N	289.423	2.915	0	50	CFAA	
CC[C@@H](C(=O)O)C(=O)N(CC)c1ccc2[nH]ccc2c1	585134301	MFQBNBJQWHYRDT-GFCCVEGCSA-N	274.320	2.632	0	50	CFAA	
CCN(CC)CC1(n2cnc3c(C)c(C)ccc3c2=O)CC1	584901774	MONXNYPRVUEMSK-UHFFFAOYSA-N	299.418	2.844	0	50	CFAA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(c2cc(C)ccn2)C1	1548939226	ZVSGFELTZUJZNU-KGLIPLIRSA-N	286.379	2.696	0	50	CFAA	
C=CC(=O)N(C[C@@H](C)N(C)C)c1c(C)cccc1C	1875375038	ORZKQNNUFVUZNJ-CQSZACIVSA-N	260.381	2.773	0	50	CFAA	
C[C@@H]1CC=CC[C@@H]1COC(=O)c1ccnc2[nH]ncc12	1875358453	WXGVEQDHSJRLHK-GHMZBOCLSA-N	271.320	2.717	0	50	CFAA	
CC1=C(C(=O)N[C@H](C)c2ccc3[nH]ccc3c2)OCCO1	952988415	LVMQKALXQRAUHH-SNVBAGLBSA-N	286.331	2.623	0	50	CFAA	
O=C(c1cc2cccn2cn1)N1CC[C@@H](c2ccccc2)C1	1356546345	GVCBCAWEECUVDY-OAHLLOKOSA-N	291.354	2.964	0	50	CFAA	
C=CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)CC(C)(C)C1	1353216062	RBQZOQHTUMPWLZ-LBPRGKRZSA-N	296.411	2.714	0	50	CFAA	
O=C1CN[C@H](c2ccccc2)[C@H](c2ccccc2)O1	84397765	LTPOSIZJPSDSIL-CVEARBPZSA-N	253.301	2.615	0	50	CFAA	in-vitro
O=C(O)c1ccc(C(=O)N2CCC3(CCCC3)C2)s1	97756307	XQOOWCFASAHJPQ-UHFFFAOYSA-N	279.361	2.853	0	50	CFAA	
C[C@H](CCO)CN[C@@H]1CCCc2cc(F)ccc21	170064030	IMYYSPWFYCDOOR-IAQYHMDHSA-N	251.345	2.811	0	50	CFAA	
O=C(Cc1nc(C2(Cl)CC2)cs1)NCc1ccco1	408523931	OOHTWSGPGDVVAQ-UHFFFAOYSA-N	296.779	2.823	0	50	CFAA	
CC(C)[C@H]1CCCN(C(=O)Nc2cn[nH]c2)CC1	172196727	QFUYDOKMMZKCEJ-NSHDSACASA-N	250.346	2.700	0	50	CFAA	
CCO[C@H](C)c1nccn1Cc1ccc2c[nH]nc2c1	657256023	UCLFMQIDFOEPGC-LLVKDONJSA-N	270.336	2.905	0	50	CFAA	
CO[C@@H](Cn1cnnc1Nc1cccnc1)C1CCCC1	664032040	JSNOSLBKAARBCQ-AWEZNQCLSA-N	287.367	2.622	0	50	CFAA	
CCCC(=O)Nc1ccccc1[C@H](O)c1ccccn1	585079780	MPJAWZDENYRHLK-INIZCTEOSA-N	270.332	2.902	0	50	CFAA	
Cc1cccc(OC2CN(CCCn3cccc3)C2)c1	1506420527	HJWPSJBVMVQIAH-UHFFFAOYSA-N	270.376	2.950	0	50	CFAA	
CCc1nccn1C[C@H](C)NCCc1nc(C)c(C)s1	1506421247	FTPWJRBTUFATRU-NSHDSACASA-N	292.452	2.740	0	50	CFAA	
Cc1ccc(C2=N/C(=C/c3ccco3)C(=O)O2)cc1	283991	KCPVHLHIJYIZNN-UKTHLTGXSA-N	253.257	2.933	0	50	CFAA	
COc1ccc(Cl)cc1C(=O)Nc1ccon1	13745750	XIZAYLMENRSKKN-UHFFFAOYSA-N	252.657	2.589	0	50	CFAA	
CCOc1ccc(C(=S)N2C[C@H](C)O[C@H](C)C2)cc1	17920622	HJXLXJZIDASZEA-TXEJJXNPSA-N	279.405	2.870	0	50	CFAA	
COc1ccc(-c2ccnc3nc(C(C)C)nn23)cc1OC	169774063	RGSSNNJNWHFIRF-UHFFFAOYSA-N	298.346	2.932	0	50	CFAA	
C[C@H](NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1ccccc1	168190980	SOXODUANAZANAK-PSWFKFNGSA-N	287.359	2.611	0	50	CFAA	
c1cc(Cn2cccn2)cc(-c2nccn2[C@H]2CCOC2)c1	1857730340	NEPXKFMSQANVCO-INIZCTEOSA-N	294.358	2.756	0	50	CFAA	
CC(C)(C)n1cnc(C(=O)N2CCCC23CCCCC3)n1	329603926	GOUXFLLWNIODLV-UHFFFAOYSA-N	290.411	2.972	0	50	CFAA	
O=C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1	29361	OASJDBFNWFFIKA-UHFFFAOYSA-N	290.363	2.850	0	50	CFAA	
Cc1ccc(C(=O)N[C@](C)(CO)C2CC2)c(Cl)c1	252500192	SOVPIQLBZQVOQL-CQSZACIVSA-N	267.756	2.539	0	50	CFAA	
COc1cccc(OC)c1OCCCNC(C)(C)C	22064778	PNBSJYPEDSBLAC-UHFFFAOYSA-N	267.369	2.861	0	50	CFAA	
COC(C)(C)C[C@@H](C)NCc1ccc2nc[nH]c2c1	525195303	DRTRVQAQJYKPNM-LLVKDONJSA-N	261.369	2.856	0	50	CFAA	
Nc1nc(C2CC2)nc(N2CCC[C@H]2c2cccs2)n1	891513270	GUXGAQYKKOXKKQ-JTQLQIEISA-N	287.392	2.734	0	50	CFAA	
CC1(C)CN(C(=O)C2=CCSC2)CC2(CCCC2)O1	2325797141	PQTZCZNPEXVUQW-UHFFFAOYSA-N	281.421	2.610	0	50	CFAA	
COc1ccc(-n2nc(C)nc2C[C@@H]2CC[C@H]2OC)cc1	2325849706	YJRGPMIOTLTNOH-SWLSCSKDSA-N	287.363	2.552	0	50	CFAA	
COc1ccc([C@H](O)c2cccs2)cc1OC	46519	KWKXKUWOQVBCGP-ZDUSSCGKSA-N	250.319	2.847	0	50	CFAA	
O=Cc1c(SCc2ccccc2)nc2ccccn2c1=O	1481415	SBIBHJMVRJGSTC-UHFFFAOYSA-N	296.351	2.799	0	50	CFAA	
CCCn1c(CCNC(=O)CC)nc2ccccc21	4386880	RJUAVWNSCALZDU-UHFFFAOYSA-N	259.353	2.515	0	50	CFAA	
Cc1csc(NC2CCN(C(=O)CC(C)C)CC2)n1	328588619	LIVKTBKANDUUDN-UHFFFAOYSA-N	281.425	2.901	0	50	CFAA	
CC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)cc1	54454855	ZNGSLVXDSMCIAL-UHFFFAOYSA-N	295.386	2.606	0	50	CFAA	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1O	100670939	VOIQGFKCZWLILA-AOOOYVTPSA-N	277.707	2.501	0	50	CFAA	
Cc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2)c1	66054545	IKBHBWSKAGCUHE-CQSZACIVSA-N	276.380	2.876	0	50	CFAA	
NCC1(CC(=O)N2CC3(CCCC3)c3ccccc32)CC1	423213094	KOXFXMRTEDIIIM-UHFFFAOYSA-N	284.403	2.974	0	50	CFAA	
N=C1NC(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)S1	5027254	KZLDGGVCSCOJPN-UQCOIBPSSA-N	289.143	2.838	0	50	CFAA	
CC(=O)c1cc(CN(Cc2nccn2C)C2CC2)cs1	65455330	XAAWQWOGNYXIFQ-UHFFFAOYSA-N	289.404	2.849	0	50	CFAA	
NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCCC1	22875214	FNLFYBHUAIQAHA-GFCCVEGCSA-N	258.287	2.801	0	50	CFAA	
NC(=O)c1cccnc1-c1ccccc1OC(F)(F)F	65434882	WDZQYBYLDNWGKZ-UHFFFAOYSA-N	282.221	2.746	0	50	CFAA	
Cc1ccc2nc(C)c(C(=O)N3CCCC[C@H]3CN)cc2c1	237898104	VKLBFGVAGMNWSS-HNNXBMFYSA-N	297.402	2.805	0	50	CFAA	
NC[C@H]1Cc2cc(Cl)cc(-c3nccs3)c2O1	67982896	TZQOSIVOMPZMPZ-SECBINFHSA-N	266.753	2.726	0	50	CFAA	
C[C@H]1C[C@@H]1C(=O)NCc1ccsc1Br	252482516	DHYAMPCVYBPOSM-XPUUQOCRSA-N	274.183	2.783	0	50	CFAA	
O=C1CC[C@]2(CCCO2)CCN1Cc1ccc(F)cc1	71753960	QVNPOGFQRDWTST-MRXNPFEDSA-N	277.339	2.887	0	50	CFAA	
CC(C)=C(F)C(=O)N1CCC[C@@](O)(C(F)(F)F)CC1	367457147	SVFKBTZXJQKISZ-NSHDSACASA-N	283.265	2.556	0	50	CFAA	
CC(C)(C)OC(=O)N1CC=C(C(C)(C)C(=O)O)CC1	258588096	QADGUZGCNPJQQH-UHFFFAOYSA-N	269.341	2.664	0	50	CFAA	
CCCc1nnc2sc(CCc3scnc3C)nn12	71759808	HMGHCCFXYILWLW-UHFFFAOYSA-N	293.421	2.688	0	50	CFAA	
CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1	40443066	VOETZCCNDJVWCN-UHFFFAOYSA-N	261.321	2.624	0	50	CFAA	
CS[C@@H](C)CCN1CCN(c2ncccc2C)CC1	72140458	FQMFHFAHKFUWDD-AWEZNQCLSA-N	279.453	2.654	0	50	CFAA	
NC1CC(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1	222414443	GKHVZCOTSIVBJY-UHFFFAOYSA-N	286.423	2.939	0	50	CFAA	
CN(C(=O)NCc1cnc2ccccc2c1)C1CCOCC1	426477660	YJNDKIATFFYHHV-UHFFFAOYSA-N	299.374	2.555	0	50	CFAA	
COC(=O)[C@@H](C)Oc1ncc(C(F)(F)F)cc1Cl	95627677	JLFCJTBZUJWSNN-RXMQYKEDSA-N	283.633	2.694	0	50	CFAA	
COC[C@@H](C)C(=O)N1CCC[C@@H]1CC(=O)c1ccccc1	267988276	JTRLYCMOLHKWIC-UKRRQHHQSA-N	289.375	2.533	0	50	CFAA	
c1ccc(CN2CC[C@@H](CCNc3ncccn3)C2)cc1	91636445	GHULXZJSYCXMJS-MRXNPFEDSA-N	282.391	2.801	0	50	CFAA	
Cc1oc(CN(C)C(=O)C2[C@H]3CCCC[C@H]23)cc1C(=O)O	268944248	VDGDORINUJYIBW-RYUDHWBXSA-N	291.347	2.681	0	50	CFAA	
CCc1nn(C)c(CC)c1CNc1nc(C)cc(C)n1	269996877	WPUDKPLESQTYSO-UHFFFAOYSA-N	273.384	2.564	0	50	CFAA	
CC(C)NC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1	244275834	WRDAUUYNBBFREM-UHFFFAOYSA-N	286.372	2.521	0	50	CFAA	
C1[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@@H]6[C@@H]7[C@@H]([C@@H]1[C@@H]63)[C@H]1C[C@@H]3[C@@H]2[C@H]4[C@@H]2[C@H]5[C@@H]7[C@H]1[C@@H]32	257358377	TVUQDIHXRXIJCU-WFLVWNEQSA-N	262.396	2.994	0	50	CFAA	
Cc1noc(C2CC2)c1NC(=O)c1cccc2cn[nH]c12	184080214	UAWKVUOVAWRLBC-UHFFFAOYSA-N	282.303	2.989	0	50	CFAA	
Cc1[nH]ccc1C(=O)N1CCSC[C@@H]1c1nccs1	184156489	XWWKKPHTWGVZRM-LLVKDONJSA-N	293.417	2.710	0	50	CFAA	
O=C(O)CN1Cc2ccccc2O[C@@H](c2ccsc2)C1	299790398	BOSJVQCPRADOJB-CQSZACIVSA-N	289.356	2.768	0	50	CFAA	
Cc1cccc2c(=O)n(CC[C@H]3CCCOC3)cnc12	584885213	YWVJLHLUTCJPAX-CYBMUJFWSA-N	272.348	2.522	0	50	CFAA	
COc1ccccc1-c1noc([C@@H]2C[C@H]2c2cnc[nH]2)n1	874435527	WSCDQZFQIOLNOZ-GHMZBOCLSA-N	282.303	2.739	0	50	CFAA	
Cc1cccn2c(CC(=O)NC3CCC=CCC3)cnc12	1875272291	HENVMIMBGZRPBB-UHFFFAOYSA-N	283.375	2.800	0	50	CFAA	
C[C@H](c1ccccc1F)N(C(=O)/C=C/CN(C)C)C1CC1	1875375858	PZEOQAVCTFNEMW-YSKGHYERSA-N	290.382	2.996	0	50	CFAA	
CC[C@H](NCCC1CCN(C)CC1)c1cccc(OC)n1	888098535	KGWRDVUYCYBNDJ-HNNXBMFYSA-N	291.439	2.863	0	50	CFAA	
O=C(OCC1CCCCC1)N1CCC[C@@H](c2nc[nH]n2)C1	1775988320	MWFNKCBSUSWVRU-CYBMUJFWSA-N	292.383	2.701	0	50	CFAA	
CC[C@H](CNCCC1COC1)Oc1ccccc1C	1775994548	SOSZYOHAJBIPFD-OAHLLOKOSA-N	263.381	2.779	0	50	CFAA	
CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)c1ccc(O)nc1	276414235	YLQJNSIYJSZHRX-VIFPVBQESA-N	288.269	2.590	0	50	CFAA	
CCC(CC)CS(=O)(=O)N[C@H]1CC[C@H](SC)C1	170642492	DDSWIRRYZNBLOV-RYUDHWBXSA-N	279.471	2.626	0	50	CFAA	
Cc1nc(-c2ccncc2)nc(N2CCCO[C@H](C)C2)c1C	172068723	FFZWKLMXAWPOJU-GFCCVEGCSA-N	298.390	2.771	0	50	CFAA	
Cc1nc([C@@H](C)OC(=O)CCSc2ccccc2)n[nH]1	585087243	XJACXXCXZPYAHC-SNVBAGLBSA-N	291.376	2.900	0	50	CFAA	
CC(C)[C@H]1CC[C@H](C(=O)N2CCn3cnnc3[C@@H]2C)CC1	408344540	YJNAMEJUTPXUKF-IHRRRGAJSA-N	290.411	2.644	0	50	CFAA	
COC(=O)C1(NCc2cncc(C)c2)CCCCCC1	189982679	JZMDXCKUOZDYPY-UHFFFAOYSA-N	276.380	2.746	0	50	CFAA	
O=C(c1ccnc2ccccc12)N(C[C@@H]1CCCN1)C1CC1	192389281	RECZXHUHNRYKHU-ZDUSSCGKSA-N	295.386	2.591	0	50	CFAA	
Cc1ccnc(NC(=O)c2sccc2Br)n1	192527473	UZTSDJBPECFNLX-UHFFFAOYSA-N	298.165	2.861	0	50	CFAA	
Cc1cc(C(=O)NC2(CF)CCC2)nn1[C@@H](C)C1CC1	573448274	FQAJKQDDQHWOQF-NSHDSACASA-N	279.359	2.785	0	50	CFAA	
CC(C)CNC(=O)c1cccc(Br)c1	288627	GHVOBCARUCCRSY-UHFFFAOYSA-N	256.143	2.835	0	50	CFAA	in-vitro
O=C(c1ccccc1Br)N1CCCC1	283157	MARIEGBUQWCPFS-UHFFFAOYSA-N	254.127	2.685	0	50	CFAA	in-vitro
O=C(C1CC1)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	212194505	GCYRWIGUIXPLLK-MSOLQXFVSA-N	295.382	2.927	0	50	CFAA	
CN1C(=O)N[C@H]2c3ccccc3O[C@@]13CCCC[C@@H]23	1615059216	XMGUYPWYQPJJGB-CORIIIEPSA-N	258.321	2.662	0	50	CFAA	
C[C@@H](Nc1nnc(C(C)(C)N)o1)C1=CCCCC1	1772708665	KCZCMTCRKARDHT-SECBINFHSA-N	250.346	2.564	0	50	CFAA	
CN(Cc1ccc(F)cc1)C[C@H](O)c1ccccc1	23280753	DXICTWGMIKTOGT-INIZCTEOSA-N	259.324	2.991	0	50	CFAA	
N/C(=C/C(=O)c1cccs1)C(F)(F)C(F)F	12951501	QHSMZEAYHQYGHS-QPJJXVBHSA-N	253.220	2.674	0	50	CFAA	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(F)ccc2F)C1	16552059	WKLHSGBXSORQNV-AOOOYVTPSA-N	289.347	2.631	0	50	CFAA	
CC[C@H](C)N1CCN(Cc2cccc(OC)c2OC)CC1	19499944	YRLUVLNNALIZOV-AWEZNQCLSA-N	292.423	2.620	0	50	CFAA	
O=C1c2ccccc2N(Cc2ccccc2)C2=NCCN12	19834421	OOVVXNJOLXGIBE-UHFFFAOYSA-N	277.327	2.519	0	50	CFAA	biogenic
Cc1noc(-c2ccccc2OC[C@@H]2CC3CCN2CC3)n1	1857690251	YIUVJYOVEVTUEI-AWEZNQCLSA-N	299.374	2.908	0	50	CFAA	
Cc1cc(-c2cccc3nc(O)[nH]c23)nc(N2CCCC2)n1	1857725276	ZLJJJDXKAGMINM-UHFFFAOYSA-N	295.346	2.634	0	50	CFAA	
O=Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1	40212	QUPQXBHYBOKBOC-UHFFFAOYSA-N	270.693	2.578	0	50	CFAA	
O=C(CCc1cccc(F)c1F)N[C@@H]1CC12CCOCC2	456222536	UMJKABMNYSBSQU-CYBMUJFWSA-N	295.329	2.583	0	50	CFAA	
O=C(Cc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1	34601609	AQFHLFHMTNGCPQ-INIZCTEOSA-N	295.338	2.819	0	50	CFAA	in-vitro
COc1ccccc1[C@H](C)NC(=O)c1cncc(C)c1	266263469	XHHMUWHOLOBBSW-LBPRGKRZSA-N	270.332	2.890	0	50	CFAA	
Cc1nc2ccccc2n1CCN[C@H](C)[C@@H]1C[C@H]2CC[C@H]1O2	395337805	XMEGQIYUHAYDOV-LJGDNWOOSA-N	299.418	2.890	0	50	CFAA	
O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)[nH]n1	905783141	IXCMDAVKOFJIMK-UHFFFAOYSA-N	280.331	2.698	0	50	CFAA	
CNC(=O)C(C)(C)CNC[C@H](c1ccccc1)C(C)C	225415140	FOVGLUCAIKUESK-HNNXBMFYSA-N	276.424	2.788	0	50	CFAA	
Cc1ccc(O)c(CN[C@@H]2CCOc3ccccc32)n1	112716344	PJQHNEIYMOZUFC-CYBMUJFWSA-N	270.332	2.709	0	50	CFAA	
NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1Cl	6699909	WTWJSBNTCJEGKZ-UHFFFAOYSA-N	292.697	2.830	0	50	CFAA	
CCCC[C@H](CC)CNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	239287449	CUYCAGPKVMGGHF-BFHYXJOUSA-N	281.396	2.986	0	50	CFAA	
CN1CCN(Cc2cc3ccccc3s2)CCC1=O	14882212	VEKIQHJQBKFSAO-UHFFFAOYSA-N	274.389	2.565	0	50	CFAA	
O=C(O)C[C@H]1CCCN(Cc2ccccc2F)CC1	257665383	KFXWYMHLDOCYHN-LBPRGKRZSA-N	265.328	2.903	0	50	CFAA	
COc1c(C)cc(-c2c(C)nn(C)c2C(=O)O)cc1C	534670832	XMPJNQWHDRAHMA-UHFFFAOYSA-N	274.320	2.719	0	50	CFAA	
C[C@]1(CC(=O)NCc2cccc(-c3cc[nH]n3)c2)CCCO1	2325803222	YUEVHIQERMGQLQ-QGZVFWFLSA-N	299.374	2.652	0	50	CFAA	
CNC(=O)c1cc(Cl)ccc1NCc1conc1C	2325841438	VBAWLNHLYWJXCT-UHFFFAOYSA-N	279.727	2.608	0	50	CFAA	
CCCc1nc(S(=O)(=O)c2ccc(C)cc2)c(NC)o1	35955	QXUWWPMMEVDRKX-UHFFFAOYSA-N	294.376	2.810	0	50	CFAA	
COc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1	210508	PHQLIQXVYQWUAP-UHFFFAOYSA-N	286.331	2.629	0	50	CFAA	
CCC(=O)Nc1ccc2nn(-c3ccc(OC)cc3)nc2c1	266836	ZFCWPKRHDZUMNL-UHFFFAOYSA-N	296.330	2.778	0	50	CFAA	
CNC(=O)COc1ccc2cc(Br)ccc2c1	471876	DBMDWMYXOOQWRD-UHFFFAOYSA-N	294.148	2.727	0	50	CFAA	
CCCC(=O)Nc1cccc(Cl)c1N1CCOCC1	556445	AUBBBKPRRJKYBF-UHFFFAOYSA-N	282.771	2.915	0	50	CFAA	
Cc1nnc(SCC(=O)N[C@H](C)c2ccccc2)s1	611018	FPEBPHRSCFLMKC-SECBINFHSA-N	293.417	2.816	0	50	CFAA	
Cc1ccc(Cl)c(OCC(=O)NCc2ccccn2)c1	2872627	QETWWWWJVUDMBB-UHFFFAOYSA-N	290.750	2.739	0	50	CFAA	
COCCCNC(=O)/C=C/c1ccc(Cl)cc1	2903724	OYGDEJQRFIXJSA-VMPITWQZSA-N	253.729	2.506	0	50	CFAA	
COc1ccc(C(C)=O)cc1CSc1ncccn1	3246485	IJJJQLCNLWTGPW-UHFFFAOYSA-N	274.345	2.980	0	50	CFAA	
COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H]2C)cc1OC	6730835	ZZYBGQSMXZAYIH-JFGNBEQYSA-N	263.337	2.537	0	50	CFAA	
C[C@H]1CN(c2nc3cc(F)ccc3o2)[C@H](C)CO1	114447197	FVEWJMSDZMSRKO-BDAKNGLRSA-N	250.273	2.581	0	50	CFAA	
CCCCc1ccc2c(c1)C1(OCCCO1)C(=O)N2CC	8046768	KAFYVBIKRYYOPP-UHFFFAOYSA-N	289.375	2.985	0	50	CFAA	
COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1	8205850	KDDXOGDIPZSCTM-UHFFFAOYSA-N	286.312	2.642	0	50	CFAA	in-vivo
C[C@H]1CCCN(CCC(=O)N(C)Cc2cccs2)C1	20453997	MXSMJLHEALYMKE-ZDUSSCGKSA-N	280.437	2.829	0	50	CFAA	
COc1ccccc1CCc1nc(-c2cccnc2)n[nH]1	65394326	XPUKDWLAKITENR-UHFFFAOYSA-N	280.331	2.661	0	50	CFAA	
Fc1cc(F)c(CNC[C@@H]2CCc3nccn3C2)cc1F	328622605	BJMOUUBBUPDONR-JTQLQIEISA-N	295.308	2.653	0	50	CFAA	
COc1ccc2nc(CN[C@@H](C)CC(C)(C)OC)[nH]c2c1	67847284	FXVJRJICQYZVCG-NSHDSACASA-N	291.395	2.865	0	50	CFAA	
CCOC(=O)c1coc(CNc2cnc(C3CC3)nc2)c1	242001109	VDAGORIMLBQCCC-UHFFFAOYSA-N	287.319	2.736	0	50	CFAA	
Cc1ccc2nc([C@H](C(C)C)n3cnnc3)[nH]c2c1	67867717	KXDKPFGAXVFWPR-ZDUSSCGKSA-N	255.325	2.708	0	50	CFAA	
COc1cc(C)nc(N[C@@H]2CCOc3ccc(F)cc32)n1	605147921	LLZNFYTWHOCYMS-GFCCVEGCSA-N	289.310	2.868	0	50	CFAA	
O=C(C[C@@H]1CC[C@@H]2C[C@@H]12)N1CCCC[C@H]1c1ncon1	333378168	AVIUFNOOGQMOSC-XQHKEYJVSA-N	275.352	2.559	0	50	CFAA	
c1ccc(CNc2nc3ccccc3n3cnnc23)cc1	1384939	SAFFSHFEBNZKGA-UHFFFAOYSA-N	275.315	2.890	0	50	CFAA	
Cc1cnn(Cc2nc3c4c(C)c(C)sc4ncn3n2)c1	2808677	LKLUXJKGGVDBKN-UHFFFAOYSA-N	298.375	2.509	0	50	CFAA	
Cc1cnccc1CCN[C@@H](C)Cc1ccc(O)cc1	352698316	QTLNIBUAPMMQCF-AWEZNQCLSA-N	270.376	2.859	0	50	CFAA	
CN(C(=O)[C@@H]1C[C@]12CCOC2)c1nc2ccccc2s1	336565063	AIXQOPNFYXCUJZ-BONVTDFDSA-N	288.372	2.686	0	50	CFAA	
Cc1cc(NC(=O)NCC2(CO)CCCC2)ccc1F	184298862	MRFBQSBMJQDOGC-UHFFFAOYSA-N	280.343	2.808	0	50	CFAA	
C[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)O)C1	39941375	CHHYCTGYIQOAJQ-WCQYABFASA-N	277.320	2.508	0	50	CFAA	
Cc1ccccc1[C@H]1CN(c2ncc(F)cn2)[C@@H](C)CO1	253425920	FGPCXURJOWTTIC-SWLSCSKDSA-N	287.338	2.891	0	50	CFAA	
CN1CC[C@@H](N(C)Cc2ccc(CCC(C)(C)O)cc2)C1	72481487	WZJQKQHDZPBAIA-QGZVFWFLSA-N	290.451	2.526	0	50	CFAA	
CC[C@H](c1ccccn1)N(C)Cc1cnn(C)c1C	215730579	IPYJICMZFQXSMM-OAHLLOKOSA-N	258.369	2.707	0	50	CFAA	
O=C(Nc1ccccc1F)N1CC[C@@H](CN2CCCC2)C1	153241175	GFWQNLMTGJMBLQ-ZDUSSCGKSA-N	291.370	2.775	0	50	CFAA	
CC(C)c1nc(CN(C)C[C@H]2CCOC2)cs1	77340245	NMJMCXJXMCLJKR-LLVKDONJSA-N	254.399	2.735	0	50	CFAA	
CC(C)N1CCN(CCCN2CCC[C@H](C3CC3)C2)CC1	367994461	SAGCHAOMEHACPK-SFHVURJKSA-N	293.499	2.525	0	50	CFAA	
CN(Cc1ccoc1)C(=O)c1cccc(Cn2cccn2)c1	216415986	AVONGNPKKXVDGE-UHFFFAOYSA-N	295.342	2.797	0	50	CFAA	
CCN(CC)CC(=O)Nc1cc(Cl)ccc1N(C)C	72710419	FUIKOCROPAOXKS-UHFFFAOYSA-N	283.803	2.686	0	50	CFAA	
Cc1cnc(O)n1-c1cccc(NCc2ccncc2)c1	378458554	GCCFLQBUSFMQDH-UHFFFAOYSA-N	280.331	2.893	0	50	CFAA	
CSCC(=O)N1CCC[C@H](COc2cccc(F)c2)C1	77470680	HTEDKHUHHBQXLH-LBPRGKRZSA-N	297.395	2.806	0	50	CFAA	
O=C(Cc1cnccn1)N1CCC[C@H](c2ccccc2)CC1	215830926	XVEZHZOSLBBIJF-INIZCTEOSA-N	295.386	2.815	0	50	CFAA	
COc1cc(F)c(CN2CCC[C@@H](C(C)(C)O)C2)c(F)c1	216166796	PJPIIBOCQZTLLU-LLVKDONJSA-N	299.361	2.956	0	50	CFAA	
COc1cccc(OCCc2ccc(CN)cc2)c1	41328199	WZUFIMZZTJRFIK-UHFFFAOYSA-N	257.333	2.775	0	50	CFAA	
c1ccc(CN2CCCC[C@@H](CNCc3ncc[nH]3)C2)cc1	289890268	SOYVNQVBXNMVJI-KRWDZBQOSA-N	298.434	2.802	0	50	CFAA	
Cc1occc1C(=O)NCc1ccc2c(c1)CCCO2	220510973	CQKCYMNYDNCUIR-UHFFFAOYSA-N	271.316	2.843	0	50	CFAA	
Cc1ccccc1CSCC(=O)NCC[C@H]1CCOC1	223645988	VDHIMCOMRRPKNH-AWEZNQCLSA-N	293.432	2.771	0	50	CFAA	
CO[C@@H]1COCC[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1	220281738	OIRLNIGWUMYXKX-HUUCEWRRSA-N	291.391	2.518	0	50	CFAA	
CC1(C)C[C@@]1(CNC(=O)c1cnc[nH]1)c1ccccc1	223133600	NXHDAZWPVOIIJH-MRXNPFEDSA-N	269.348	2.507	0	50	CFAA	
Cn1c(NC(=O)CC2=CCCCC2)nnc1C1CC1	617288156	HDEPGGIIAOLIOA-UHFFFAOYSA-N	260.341	2.522	0	50	CFAA	
CC1(C)CN(Cc2cc(O)nc(O)n2)C[C@H]1c1ccccc1	426668274	IASQXXYOJKRDKF-AWEZNQCLSA-N	299.374	2.513	0	50	CFAA	
COc1ccc(-c2nc([C@H]3CCOC3)no2)cc1Cl	96179786	TYXQWCFWXBRRAB-VIFPVBQESA-N	280.711	2.903	0	50	CFAA	
c1ccc2oc(C3CCN(Cc4ncc[nH]4)CC3)nc2c1	97602139	YORVNUYTFSESOI-UHFFFAOYSA-N	282.347	2.931	0	50	CFAA	
CO[C@H]1CCN(C(=O)c2cnc3ccccc3n2)CC1(C)C	295975712	JIRIPKBEYPAAJS-HNNXBMFYSA-N	299.374	2.517	0	50	CFAA	
COCCc1noc(C[C@H]2CCc3ccccc32)n1	96141554	FLALTVFITMTRKX-GFCCVEGCSA-N	258.321	2.531	0	50	CFAA	
C[C@@H](c1cccc(-c2ccc(=O)n(C)n2)c1)N1CCCC1	96137473	LOBDVJKHFBXQBA-ZDUSSCGKSA-N	283.375	2.604	0	50	CFAA	
CCCCn1nc(C2CCOCC2)nc1-c1cc(C)on1	96152651	FMYRLUKPTRYFAB-UHFFFAOYSA-N	290.367	2.936	0	50	CFAA	
Cn1ccc2c(OCC(=O)Nc3nccs3)cccc21	253412907	SKWQHVNTFMKQOR-UHFFFAOYSA-N	287.344	2.652	0	50	CFAA	
CCc1nc(CCNC(=O)[C@H](CC)n2cccc2)cs1	534645982	PRHPPVZVWOGPAJ-ZDUSSCGKSA-N	291.420	2.817	0	50	CFAA	
c1cc(-c2nc(CCN[C@H]3CCCOC3)cs2)ccn1	534629989	UEMWOFXIYJPLCL-ZDUSSCGKSA-N	289.404	2.516	0	50	CFAA	
CCn1nccc1-c1ccc(NC[C@H]2CCCO2)nc1	629702168	IVYINBKVDNSDCA-CYBMUJFWSA-N	272.352	2.556	0	50	CFAA	
Cn1cc(C[N@]2C[C@H]2COc2ccc3c(c2)CCCC3)cn1	1875379647	SQVJMMFRAAEROG-LAUBAEHRSA-N	297.402	2.562	0	50	CFAA	
Cc1ncccc1CNCc1ccccc1C1OCCO1	1776006818	WMHNAQBSZJXXFY-UHFFFAOYSA-N	284.359	2.725	0	50	CFAA	
Brc1cncc(NC[C@H]2CCC=CO2)c1	186699706	GYTOTUZBAJGOPF-LLVKDONJSA-N	269.142	2.949	0	50	CFAA	
C[C@@H](O)C1CCN(C[C@@H]2CCC3(CCCCC3)O2)CC1	170088004	SACXFDXVDRUABA-ZBFHGGJFSA-N	281.440	2.961	0	50	CFAA	
CC(C)[C@@H]1CN(C(=O)c2ccnn2C)c2ccccc2N1	170017621	QQHIHJFTJFUNRH-ZDUSSCGKSA-N	284.363	2.517	0	50	CFAA	
Nc1cc(Br)cc(C(=O)NC2CCCC2)c1	95494763	UTOBNVWWBOFANR-UHFFFAOYSA-N	283.169	2.704	0	50	CFAA	in-vitro
CC(C)c1cc(C(=O)N2CCCC[C@@H]2C[C@@H](C)O)no1	279766114	MJPBNQMBBSFZGJ-VXGBXAGGSA-N	280.368	2.564	0	50	CFAA	
CC[C@](C)(NC(=O)Nc1cnns1)c1nc(C)cs1	190782280	AEWCPCWEMQNALX-NSHDSACASA-N	297.409	2.750	0	50	CFAA	
c1cncc([C@@H]2CCN(Cc3ccc4c(c3)OCCO4)C2)c1	578067372	KHDWGKHNPURHDU-MRXNPFEDSA-N	296.370	2.842	0	50	CFAA	
Cc1nc(NC(=O)c2cc(-c3ccccc3)on2)ns1	1875249208	LWZSNYGTBLKPLR-UHFFFAOYSA-N	286.316	2.754	0	50	CFAA	
Cc1cc(O)c(Cl)cc1-c1cncc(N(C)C)n1	1772712193	JHTHDEIPHOLZQW-UHFFFAOYSA-N	263.728	2.877	0	50	CFAA	
C[C@@H](Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)O	11920550	NNGRBOQPLNVKLZ-LURJTMIESA-N	262.231	2.500	0	50	CFAA	
O=C(NCc1ccccc1)C1C[C@@H]2CCC[C@H](C1)C2=O	13152998	XABIPHSQGXBOJF-YIONKMFJSA-N	271.360	2.698	0	50	CFAA	
CCc1noc(C)c1C(=O)N[C@@H]1CCCC[C@@H]1C	13329527	NRVTUWGXHHRADT-JOYOIKCWSA-N	250.342	2.854	0	50	CFAA	
Cc1ccc(COC[C@H](O)CN2C[C@@H](C)C[C@@H](C)C2)cc1	16578587	CTVNKDWSXDCUMW-SOLBZPMBSA-N	291.435	2.850	0	50	CFAA	
CCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)s1	16580261	YFNSOWCICNVTOM-NXEZZACHSA-N	253.367	2.560	0	50	CFAA	
CN1CCC(NC(=O)c2ccc3ccccc3c2)CC1	16604323	CUBZBLOMIPVKEA-UHFFFAOYSA-N	268.360	2.664	0	50	CFAA	
O=C(CCCn1cccc1)Nc1ccc(Cl)nc1	158796435	CISFSZQWAQISEV-UHFFFAOYSA-N	263.728	2.955	0	50	CFAA	
CCC(=O)NCc1ccccc1-c1cccc2nc(O)[nH]c12	1857735253	ODLUXEJJOXJECB-UHFFFAOYSA-N	295.342	2.962	0	50	CFAA	
C[C@H]1c2sccc2CCN1C(=O)[C@@H](O)c1ccccc1	921502341	GNIYSLFGXZKQCA-FZMZJTMJSA-N	287.384	2.927	0	50	CFAA	
CN(C)c1ccc(C(=O)N[C@H]2C[C@H](O)c3ccccc32)cc1	857318406	ZUHAXGYLROATEZ-IRXDYDNUSA-N	296.370	2.661	0	50	CFAA	
C[C@H](NC(=O)Nc1ccc(F)cc1F)c1ncc[nH]1	141324140	RKAKFJJUPWUMRY-ZETCQYMHSA-N	266.251	2.571	0	50	CFAA	
Cc1ccccc1N1CCN(C(=O)c2ccco2)CC1	8023179	VTBNWNOVWHWBID-UHFFFAOYSA-N	270.332	2.550	0	50	CFAA	
CC1(CNC(=O)c2cc3ccccc3o2)CCNCC1	129020304	JBJNUZUABCAPFU-UHFFFAOYSA-N	272.348	2.552	0	50	CFAA	
COc1ccc(Cl)c(CN2C[C@H](CN)C[C@H]2C)c1	262080020	DWNVAXBSOPDZRY-MNOVXSKESA-N	268.788	2.518	0	50	CFAA	
Cc1cccc(CN2CCCC[C@@H]2C(=O)O)c1F	263362164	URWGDPICHUJDAX-GFCCVEGCSA-N	251.301	2.573	0	50	CFAA	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CC[C@H](c2ncc[nH]2)C1	404336061	RAHIMXDJTVRAHK-XDQVBPFNSA-N	273.380	2.552	0	50	CFAA	
CC(C)=CCC[C@@H](C)NCCc1nc(C)cc(O)n1	821090686	AQNDGYJNWWUYAR-GFCCVEGCSA-N	263.385	2.758	0	50	CFAA	
COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2=O	441383	JVUZMNJHOMSPCQ-UHFFFAOYSA-N	297.310	2.813	0	50	CFAA	
CCOc1ccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1	267958	MBHPXTNYWRCQNE-RYUDHWBXSA-N	294.420	2.891	0	50	CFAA	
O=C(C[C@H]1COc2ccccc2O1)NCc1ccccc1	613593	RUEANJVNPSZPEH-AWEZNQCLSA-N	283.327	2.533	0	50	CFAA	
O=C(CSc1nnc2ccccn12)c1ccccc1	619746	SJTGXXJHHAEOCA-UHFFFAOYSA-N	269.329	2.704	0	50	CFAA	
COc1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cc1	831506	CBCHHGKWKOINTQ-UHFFFAOYSA-N	297.354	2.835	0	50	CFAA	
COc1ccccc1CCNC(=O)Cc1cccs1	1055597	JAVJDVXCUTYMRZ-UHFFFAOYSA-N	275.373	2.658	0	50	CFAA	
Cc1ccc(-c2ncc3ncn(C)c3n2)c2cccnc12	2356148993	CZBHCINLLVJQSY-UHFFFAOYSA-N	275.315	2.887	0	50	CFAA	
CC[C@@H](C(=O)NCc1ccccn1)c1ccccc1	2746996	KIVCJYOKJOVYTP-OAHLLOKOSA-N	254.333	2.892	0	50	CFAA	
CSCC(=O)Nc1cccc(Br)c1	4810094	ZJUHNOFXRLAVKR-UHFFFAOYSA-N	260.156	2.751	0	50	CFAA	
Clc1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1	4943013	GAHXOUKDZUKKEA-UHFFFAOYSA-N	275.699	2.725	0	50	CFAA	
Cc1cccnc1-c1cccc(-c2ccn(CCO)n2)c1	20869675	OIGAZYQGVDRKDC-UHFFFAOYSA-N	279.343	2.913	0	50	CFAA	
C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)c2ccco2)C1	229405625	WIKKCNHOYZSCNF-UKRRQHHQSA-N	284.359	2.845	0	50	CFAA	
Fc1cccc(C2(CNc3ncccn3)CCOCC2)c1	65587212	NLJZJPWZMOAPPP-UHFFFAOYSA-N	287.338	2.776	0	50	CFAA	
COc1ccc2c(C)nc(N3C[C@H](C)O[C@H](C)C3)nc2c1	67726006	HNZYALILXIJRBX-PHIMTYICSA-N	287.363	2.560	0	50	CFAA	
CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccnc2)c1	20116586	WQMQZYAQAYSZEH-UHFFFAOYSA-N	297.358	2.862	0	50	CFAA	
CC1(C)CCCC[C@H]1C(=O)N1CC(OC(F)F)C1	437618881	FXKTXRGVJIABQE-JTQLQIEISA-N	261.312	2.653	0	50	CFAA	
O=c1[nH]ccc2ccc(-n3ccc(-c4cccnc4)n3)cc12	67909477	ZWUZDFRYDYGAEK-UHFFFAOYSA-N	288.310	2.776	0	50	CFAA	
COC1([C@H](C)NC(=O)N2CC(C)(C)OC(C)(C)C2)CCC1	332506523	XUANASYLHMRVPF-LBPRGKRZSA-N	298.427	2.543	0	50	CFAA	
Cc1cccnc1C[C@H](C)Nc1ncc(C)c(N(C)C)n1	65383128	VCGVPRUYCAYUHF-ZDUSSCGKSA-N	285.395	2.598	0	50	CFAA	
C[C@@H]1CCO[C@H]1c1nc(CCc2ccccc2)no1	128769706	ZPWDNVZFHVANQT-BXUZGUMPSA-N	258.321	2.952	0	50	CFAA	
Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1	1396482	CHAJSJZVWTXBIU-UHFFFAOYSA-N	269.131	2.786	0	50	CFAA	
Cc1nn(C)c(C)c1C(=O)NC1C2CC3CC(C2)CC1C3	2781804	VVUIPEVIJQIIQE-UHFFFAOYSA-N	287.407	2.591	0	50	CFAA	
Cc1ncc(C)c(CC[C@@H]2COc3ccccc3O2)n1	219756716	IGDIJTPXZPXNJI-CYBMUJFWSA-N	270.332	2.866	0	50	CFAA	
COC(=O)[C@@H](C)N[C@H]1CCC[C@@H](c2ncccc2C)C1	253431857	VBFAGTQNOLOIDV-MCIONIFRSA-N	276.380	2.567	0	50	CFAA	
COc1ccc(CN(C)C2CCOCC2)c(Cl)c1OC	215054336	OJEYLGLOUHQVEH-UHFFFAOYSA-N	299.798	2.968	0	50	CFAA	
CC(=O)Nc1ccc(O)c(C(=O)NCC2=CCCCC2)c1	71763679	MTXFHPUBCJDPJH-UHFFFAOYSA-N	288.347	2.581	0	50	CFAA	
C[C@H](CNC(=O)c1ccccc1)OC(=O)c1ccccc1	44123443	SXNAXKUUULIMDA-CYBMUJFWSA-N	283.327	2.662	0	50	CFAA	
CC[C@H](C(=O)O)N1CC[C@H](Oc2ccccc2Cl)C1	263575211	ORMNBBVOPQWLNT-CMPLNLGQSA-N	283.755	2.656	0	50	CFAA	
Cc1cccc(F)c1-n1nc(C(=O)O)c2c1CCC2	225053509	YJBXPAYSTKVUFA-UHFFFAOYSA-N	260.268	2.507	0	50	CFAA	
CC(C)C[C@@H](NC(=O)C(=O)c1cccn1C)c1cccnc1	220748747	RTKWXERTENQDDO-CQSZACIVSA-N	299.374	2.506	0	50	CFAA	
COCC1(NC(=O)CCc2ccc(C)s2)CCC1	292344196	PBKOERXLAWNPLG-UHFFFAOYSA-N	267.394	2.674	0	50	CFAA	
CNc1nc(N2CCC(C)CC2)nc2ccccc12	41146690	KAJIDVPYSCOGQX-UHFFFAOYSA-N	256.353	2.908	0	50	CFAA	
C/C(=C\C(=O)N1CCC[C@H]([C@@H](C)N)C1)c1ccc(F)cc1	179221044	PDRFUHOOOJYZDF-LEJUKPKUSA-N	290.382	2.815	0	50	CFAA	
CC(C)(C)OC(=O)n1ncc2c(F)cc(O)cc21	85224306	NRGXGELVOCHACK-UHFFFAOYSA-N	252.245	2.664	0	50	CFAA	
CCOc1cccc([C@H](C)NC(=O)c2cnn3c2CCC3)c1	294590652	CEENJFMEOILIRA-LBPRGKRZSA-N	299.374	2.719	0	50	CFAA	
CCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	238997485	AJLDQVGBHHPEKY-KBCNZALWSA-N	293.366	2.807	0	50	CFAA	
Cc1cc([C@H]2CCCN2Cc2cccc3nonc23)on1	97610250	AICMHRINUCOUTO-CYBMUJFWSA-N	284.319	2.856	0	50	CFAA	
O=C(O)C1(c2ccccc2F)Cc2ccccc2C1	94968050	DWDHROKIYXSPQB-UHFFFAOYSA-N	256.276	2.947	0	50	CFAA	
O=C([C@H]1CCOC1)N1CCC2(CCc3ccccc32)CC1	96161188	DZUIANIZDQYDOZ-HNNXBMFYSA-N	285.387	2.530	0	50	CFAA	
COc1ccc(CN2CC[C@](C)(O)C(C)(C)C2)cc1F	91745841	DICGTWNYIMCEHP-INIZCTEOSA-N	281.371	2.817	0	50	CFAA	
O=S(=O)(c1ccccc1)n1cc(O)c2ccccc21	145848049	BGYSZIIKXIPGIE-UHFFFAOYSA-N	273.313	2.584	0	50	CFAA	
C[C@@H]1CN(C(=O)CC2CCC(C(C)(C)C)CC2)CC(=O)N1	622648588	ZMECOWCHOGEHCX-IYXRBSQSSA-N	294.439	2.576	0	50	CFAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@H]1CCCO1	247459750	QXNGAVBQPRSYOG-LUYZLQTOSA-N	273.376	2.959	0	50	CFAA	
O=C(CCN1CCC[C@H]1c1ccco1)Nc1nccs1	240662544	PLZDPSMMNNTGGU-NSHDSACASA-N	291.376	2.902	0	50	CFAA	
CN(CCC(=O)NCc1cccs1)Cc1ccsc1	252486398	HKYOJBVXHPUWPJ-UHFFFAOYSA-N	294.445	2.948	0	50	CFAA	
CC(C)C1=NO[C@@H](C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)C1	827900411	MYGZWEXIWDBZEP-YXNYVWNSSA-N	290.407	2.824	0	50	CFAA	
COCc1nc(C2(N3CCCCC3)CCCCC2)n[nH]1	670454411	MESCUJJZXRQCAL-UHFFFAOYSA-N	278.400	2.596	0	50	CFAA	
CC(C)c1noc(C2CCN(C[C@@H]3CCCOC3)CC2)n1	670472843	QTPOSPIGNQNTLJ-ZDUSSCGKSA-N	293.411	2.799	0	50	CFAA	
CNC(=O)C[C@H]1CCN(CCC2CCCCCC2)C1	670442951	KSDFOHYPYMYBJT-OAHLLOKOSA-N	266.429	2.805	0	50	CFAA	
CN(Cc1cc(F)c(F)cc1F)CC1(CO)CCC1	670438894	ZPQSUUKFYVOTBJ-UHFFFAOYSA-N	273.298	2.698	0	50	CFAA	
Cc1cc(NC(=O)N2CC[C@@H](c3ccco3)C2)on1	1875257615	SGDICRGHRHVMCJ-SNVBAGLBSA-N	261.281	2.597	0	50	CFAA	
C=CC(=O)N(Cc1cncs1)[C@@H](C1CC1)C(F)(F)F	1875388395	ZKVWVXGZAJHMCR-NSHDSACASA-N	290.310	2.999	0	50	CFAA	
O=C(NC1(CC(F)(F)F)CC1)c1cnnc2ccccc12	888092998	VZBOVOKTJXCPEC-UHFFFAOYSA-N	295.264	2.845	0	50	CFAA	
Cc1noc(C)c1NC(=O)N(C[C@H](C)O)C1CCCCC1	273396201	LWJJAAZKALRNNJ-JTQLQIEISA-N	295.383	2.839	0	50	CFAA	
CCOCCN1CCN(CC2CCCCC2)C[C@H]1C	247390848	XCJITTMHMVXRTN-OAHLLOKOSA-N	268.445	2.609	0	50	CFAA	
O=C(O)COc1ccc(CN2C[C@H]3CCC[C@@H]2C3)cc1	1565529801	CMYZHHIFAOPLQW-UONOGXRCSA-N	275.348	2.524	0	50	CFAA	
Cc1c(COc2ccccc2)cccc1NC(=O)[C@@H](C)N	170046797	CMWAICOUWVOGMK-CYBMUJFWSA-N	284.359	2.860	0	50	CFAA	
O=C(NCCCN1Cc2ccccc2C1)[C@H]1CC=CCC1	170640306	SGEKYVKNMDWJOU-HNNXBMFYSA-N	284.403	2.865	0	50	CFAA	
CO[C@H]1CCC[C@@H](CC(=O)NCc2ccncc2C)C1	282020884	XHMCQBFPVPZLHG-HIFRSBDPSA-N	276.380	2.602	0	50	CFAA	
COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)c1ccccc1	225324638	WZHQRLBJXJFJMC-YUELXQCFSA-N	289.375	2.638	0	50	CFAA	
COC(=O)CNc1c(Cl)ccc2sc(C)nc12	225545424	XYFCJFCLHSPKMM-UHFFFAOYSA-N	270.741	2.843	0	50	CFAA	
Cc1cccc([C@@H]2CCCN2c2ncnc3onc(C)c23)n1	192494297	VHTKWBPPINMHBL-ZDUSSCGKSA-N	295.346	2.971	0	50	CFAA	
C[C@@H](NC[C@H]1COc2ccccc2O1)c1nccs1	86508051	JRYIEVGSOPLTKD-MNOVXSKESA-N	276.361	2.634	0	50	CFAA	
O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1	284331	NMSGTJUQMOHMPH-CMDGGOBGSA-N	272.329	2.806	0	50	CFAA	
Cc1nc2cc(Oc3cnc(N)cn3)ccc2s1	1800410442	TXWHVFJUBWVOGB-UHFFFAOYSA-N	258.306	2.769	0	50	CFAA	
C[C@H](NC(=O)c1cccc(-c2ncc[nH]2)c1)C(F)(F)F	1857705012	OJGLLBJHRLDHDJ-QMMMGPOBSA-N	283.253	2.757	0	50	CFAA	
CN1C[C@H](CN2CCC3(CCCCCC3)C2)CCC1=O	1775979192	GPKHXORDYGRGAU-OAHLLOKOSA-N	278.440	2.901	0	50	CFAA	
CCn1nc(CC(C)C)cc1C(=O)N1C[C@H]2C[C@@]2(C)C1	1772806116	UAUINYTUVZGFDO-WBMJQRKESA-N	275.396	2.584	0	50	CFAA	
O=C(c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1	19537760	LLPGQOJUSXJAJH-XBXARRHUSA-N	296.370	2.751	0	50	CFAA	
Cc1ccc2ncn(C[C@@H](O)CC3CCCC3)c(=O)c2c1	252487576	HXUJWMUZIQKHAI-AWEZNQCLSA-N	286.375	2.646	0	50	CFAA	
CCOC(=O)[C@H](CC)n1c(=O)sc2ccccc21	252483376	DZXNXPUXOTZMME-VIFPVBQESA-N	265.334	2.577	0	50	CFAA	
C[C@H]1C[C@H](C(=O)O)CN(c2cncc(-c3ccccc3)n2)C1	263198882	MEMGIFFDMHTXEE-JSGCOSHPSA-N	297.358	2.691	0	50	CFAA	
C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CC[C@@](C)(O)C1	267294329	ANUXUHGIHNOOBT-FZKQIMNGSA-N	298.386	2.624	0	50	CFAA	
C[C@@H]1[C@H](C(=O)O)CCCN1C[C@H]1CCOc2ccccc21	395211942	IYQNPDPYGDCAOT-MGPQQGTHSA-N	289.375	2.738	0	50	CFAA	
CCOC(=O)C1CCN(Cc2cccc(C)c2)CC1	236077	YVDXRWNLCNPRHF-UHFFFAOYSA-N	261.365	2.770	0	50	CFAA	
O=C(Nc1cnsn1)N1CCC[C@@H]1c1ccc(O)cc1	931393444	JFPIQNVEGYTDMS-LLVKDONJSA-N	290.348	2.613	0	50	CFAA	
O=C(Nc1ccccc1)N[C@H](CO)c1ccccc1	408643	IASHQGQJNAAPOW-CQSZACIVSA-N	256.305	2.542	0	50	CFAA	
CCc1noc(C)c1C(=O)Nc1ccsc1C(=O)OC	13328165	YFCOGLZAFQMIOU-UHFFFAOYSA-N	294.332	2.646	0	50	CFAA	
CN(C)C(=O)c1ccccc1NC(=O)c1ccccc1	14006142	FXTZRGCEYHSHLT-UHFFFAOYSA-N	268.316	2.641	0	50	CFAA	
CSC1CCN(Cc2nnc(-c3ccco3)o2)CC1	602919515	KLGAGMOGNVWALS-UHFFFAOYSA-N	279.365	2.657	0	50	CFAA	
O=C1CC2(CCCCC2)CN1Cc1cncn1C1CC1	95525491	ZIVIKHULWFUKJF-UHFFFAOYSA-N	273.380	2.901	0	50	CFAA	
CCCN1C(=O)O[C@@](C)(Cc2ccccc2)[C@@]1(C)O	4686477	RTDDYOVVLFRADB-LSDHHAIUSA-N	263.337	2.559	0	50	CFAA	
c1ccc(-c2cnc[nH]c2=NCC2[C@H]3CC[C@H]23)cc1	2325875375	PLXSCHBPXRZQJN-STQMWFEESA-N	251.333	2.633	0	50	CFAA	
COc1ccc(CN2CCN(c3ccccc3)CC2)cc1O	292277	VDKMQBUSKIFGDU-UHFFFAOYSA-N	298.386	2.723	0	50	CFAA	
Cc1csc(NC(=O)c2ccc(F)c(F)c2)n1	377256	SXIDTXLGQKIUAD-UHFFFAOYSA-N	254.261	2.982	0	50	CFAA	
CC(=O)c1ccc(NC(=O)COc2ccc(C=O)cc2)cc1	411682	LARQZOGSRSUNGH-UHFFFAOYSA-N	297.310	2.719	0	50	CFAA	
COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N	442718	ZUSQWNRHCGOMKZ-UHFFFAOYSA-N	293.344	2.801	0	50	CFAA	
Cc1cc(Br)ccc1NC(=O)c1ccnn1C	483268	OULCNRSHAQNZJR-UHFFFAOYSA-N	294.152	2.743	0	50	CFAA	
Cc1ccccc1CN1C(=O)C(=O)c2ccccc21	2057010	BDMQEKTUDOKLEI-UHFFFAOYSA-N	251.285	2.725	0	50	CFAA	
CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](c2ccccc2)C1	2577469	AKAMJEAPQNBMPI-KBPBESRZSA-N	277.364	2.629	0	50	CFAA	
O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12	4163149	VWCCHJFFYCGXFL-UHFFFAOYSA-N	296.301	2.806	0	50	CFAA	in-vitro
O=C(CN1CCCCC1)Nc1cccc(Br)c1	4278178	URDVZFKXZGIHTD-UHFFFAOYSA-N	297.196	2.874	0	50	CFAA	
C=Cc1cc(OC)c(OC)c(OC)c1[C@@H](C)N(C)C	4566044	JZHDOVIGNCGWQJ-SNVBAGLBSA-N	265.353	2.978	0	50	CFAA	
CC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)oc1C	4838351	LGNQWYHMCRBZHG-UHFFFAOYSA-N	287.271	2.741	0	50	CFAA	
CC[C@@H](C)N(Cc1cccnc1)C(=O)c1ncccc1O	55325659	CXAZTIRYAWOGNA-GFCCVEGCSA-N	285.347	2.623	0	50	CFAA	
CCOc1ccc(CN(C)CN2C(=O)C[C@H](C)[C@H]2C)cc1	230164381	HEKDFCSZXXVXOC-UONOGXRCSA-N	290.407	2.732	0	50	CFAA	
Cc1nc2c(s1)[C@H](N[C@@H]1CCCC[C@H]1CO)CCC2	248201437	YUVGCNFXSMGTCW-OUCADQQQSA-N	280.437	2.970	0	50	CFAA	
COc1cc2c(cc1OC)[C@@H](c1cccnc1)N(C)CC2	23279649	BWLYXGXVTMEQIQ-QGZVFWFLSA-N	284.359	2.676	0	50	CFAA	
Cc1cc(CNc2ccc(-c3nc(C4CC4)no3)cn2)no1	20149553	XHEMVOMFNPPYJL-UHFFFAOYSA-N	297.318	2.918	0	50	CFAA	
OC[C@H]1CN(CCOc2cccc(F)c2)c2ccccc21	433295138	OLKFPXLTASOGBZ-CYBMUJFWSA-N	287.334	2.801	0	50	CFAA	
Cc1cnc([C@@H](C)NC(=O)C(C)(C)c2c(C)noc2C)o1	331232413	RHAHUVPWMULIHZ-SNVBAGLBSA-N	291.351	2.743	0	50	CFAA	
CCc1noc([C@H](C)Nc2ccc3c(c2)NC(=O)CC3)n1	174192518	NHNTVWPWBZSEAY-VIFPVBQESA-N	286.335	2.690	0	50	CFAA	
C[C@H]1CN2CCCC[C@H]2CN1Cc1ccc(Cl)nc1	239761755	CKKCVODFYGOXNA-JSGCOSHPSA-N	279.815	2.794	0	50	CFAA	
Cc1ccccc1OC1CCN(C[C@H]2CCOC2)CC1	72410765	SGIVLGIXRYEJEE-OAHLLOKOSA-N	275.392	2.875	0	50	CFAA	
CN(CC[C@H]1CCCCO1)C(=O)Cc1cccc(F)c1	74599769	HNARZGNKTQARCN-OAHLLOKOSA-N	279.355	2.786	0	50	CFAA	
Clc1cc(N2CCN3CCCC[C@@H]3C2)nc2[nH]ccc12	72122410	BHQGOEHACDRTQK-LLVKDONJSA-N	290.798	2.891	0	50	CFAA	
CC(C)(O)CCc1cccc(C(=O)N[C@H]2CCSC2)c1	72481121	VDZPSMNIGXJOSU-AWEZNQCLSA-N	293.432	2.625	0	50	CFAA	
O[C@@]1(c2ccccc2)C2=NCCCN2c2ccccc21	34454742	VLPLDRBPRYEVPT-QGZVFWFLSA-N	264.328	2.545	0	50	CFAA	
O=C(c1cccn1C1CC1)N1CCC(F)(F)CC1	215283780	DXESZVZQLWNZCA-UHFFFAOYSA-N	254.280	2.694	0	50	CFAA	
c1ccc(C2CN(Cc3ccc(-c4cc[nH]n4)o3)C2)nc1	72163847	DSMDZERDSKHAKQ-UHFFFAOYSA-N	280.331	2.664	0	50	CFAA	
O=C(NC[C@H]1CCOC1)c1ccc(-c2ccncc2)cc1	426496669	KBORELDRIFWNMS-CYBMUJFWSA-N	282.343	2.515	0	50	CFAA	
O=C(NCc1ncc(Cl)cn1)[C@H]1CC12CCCCC2	426614965	AKNUJUYOOZZAOJ-LLVKDONJSA-N	279.771	2.717	0	50	CFAA	
Cc1cc(N)ncc1-c1cnn(Cc2ccccc2)c1	82730129	NTAVOYNQJUMEKZ-UHFFFAOYSA-N	264.332	2.884	0	50	CFAA	
Cc1cnc(CN2C[C@@](C)(c3ccccc3)CCC2=O)cn1	91425839	QQXRFAKJLJAXGM-SFHVURJKSA-N	295.386	2.865	0	50	CFAA	
c1ccc([C@H]2CCCCN2CCn2cccn2)nc1	426398141	RCQMBIUJAWEVOV-OAHLLOKOSA-N	256.353	2.505	0	50	CFAA	
COc1ccc2c(c1)OC[C@H](Cc1cnc(N)c(C)c1)C2	95529460	UWBITAKDKXYSJN-CYBMUJFWSA-N	284.359	2.775	0	50	CFAA	
CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(F)cc1Cl)C2	91650955	AIUQZVWHFLWNPM-CMPLNLGQSA-N	296.773	2.645	0	50	CFAA	
CCN1CC=C(c2ccccc2)[C@@H](C(=O)OC(C)C)C1	95918270	FBQJAOUCQBHKHA-INIZCTEOSA-N	273.376	2.973	0	50	CFAA	
O=C(NCC[C@@H]1CC1(F)F)N[C@H]1C[C@@]1(F)c1ccccc1	621464663	FLOWRCHGGDIHPP-MBNYWOFBSA-N	298.308	2.968	0	50	CFAA	
CCc1ncc(C(=O)N[C@@H](CC)c2cc(C)ccn2)cn1	95392956	WBRBTEWRDMFENJ-ZDUSSCGKSA-N	284.363	2.624	0	50	CFAA	
Clc1ccc2[nH]c(CNc3ncccn3)nc2c1	91594988	DYGXEXZFECLGGO-UHFFFAOYSA-N	259.700	2.618	0	50	CFAA	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)c1	239175751	QPAVDYGSTXOHOV-OMDWYFEUSA-N	293.366	2.861	0	50	CFAA	
Cc1ncsc1CCC(=O)N(C)CCC1CCOCC1	298121743	MULWDSJWLZRYNK-UHFFFAOYSA-N	296.436	2.659	0	50	CFAA	
Cc1noc(C)c1CC(=O)N(C)Cc1cc(C(C)C)no1	244787820	QEFIBRCAQKEUMZ-UHFFFAOYSA-N	291.351	2.604	0	50	CFAA	
CN(CCC[C@@H]1CCCO1)Cc1nccn1C1CC1	244796178	RUKFIKZYGHMPIN-CQSZACIVSA-N	263.385	2.609	0	50	CFAA	
Cc1ccc(C(C)(C)NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cn1	253420310	WFGUVXPPCOIIQB-KCQAQPDRSA-N	270.376	2.954	0	50	CFAA	
Cn1ccc2c(C(=O)NCCc3ccc(O)cc3)cccc21	263588151	PTARBYUVVOYPPZ-UHFFFAOYSA-N	294.354	2.856	0	50	CFAA	
C[C@@H]1CCN(C(=O)c2csnn2)[C@@H]2CCCC[C@@H]12	615805025	PTEUHWKVILNPOH-JFGNBEQYSA-N	265.382	2.579	0	50	CFAA	
O=C1C[C@H](Cc2cccnc2)CN1c1ccccc1	299765890	CULKFRUIPHZKCE-AWEZNQCLSA-N	252.317	2.677	0	50	CFAA	
Cc1ccc2nc([C@@H](C)NS(=O)(=O)CC(C)C)[nH]c2c1	821387188	JXRBSCFMDZMPNO-LLVKDONJSA-N	295.408	2.508	0	50	CFAA	
Cc1nc(C)c(-c2ccc(C(=O)NCC(F)(F)F)cc2)[nH]1	584886946	UETRGLRLBVCVJE-UHFFFAOYSA-N	297.280	2.986	0	50	CFAA	
C[C@@H]1C[C@H](CNC(=O)N(C)Cc2ccccc2)CCO1	271461157	BTEMUTGXBIVGTL-UKRRQHHQSA-N	276.380	2.643	0	50	CFAA	
CCc1csc(CCNc2nc(C)cnc2C)n1	952988353	IDIQWSACKIASNL-UHFFFAOYSA-N	262.382	2.767	0	50	CFAA	
O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12)c1ccc(F)cc1	245229628	CEGZNVJNBYIMCF-ULQWKZLWSA-N	259.324	2.848	0	50	CFAA	
CC(C)(N)c1nocc1C(=O)NCC[C@@H]1CCCC1(C)C	638451970	OUQVBNPQMAQKLK-NSHDSACASA-N	293.411	2.815	0	50	CFAA	
CC[C@H](C(=O)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1)c1ccccc1	225236395	WVXSTOQPDNJTMR-FIDHJVLJSA-N	285.387	2.816	0	50	CFAA	
NCCCC(=O)N1CCC[C@H]1[C@@H]1CCCc2ccccc21	195542484	YCEHFSADVDDUHS-SJORKVTESA-N	286.419	2.836	0	50	CFAA	
C[C@H]1CCC(C)(C)N1C(=O)CCc1cscn1	662027356	KOUZPHGQILYFNV-JTQLQIEISA-N	252.383	2.865	0	50	CFAA	
Cc1c(-c2ccccc2)noc1NC(=O)c1cc(C)n(C)n1	1506421710	UKYZKLXYSBHVMY-UHFFFAOYSA-N	296.330	2.944	0	50	CFAA	
C[C@@H](c1cccnc1)N(C)C(=O)Cc1nc2ccccc2o1	1506403697	DAVFRUZDVZWZBW-LBPRGKRZSA-N	295.342	2.985	0	50	CFAA	
Cc1cn(CC(=O)N2CC3(CCOCC3)C2)c2ccccc12	1362888252	JJLZWPGRCVPEQZ-UHFFFAOYSA-N	298.386	2.589	0	50	CFAA	
CC(=O)NCC[C@H]1CCCCN1CCCC(F)(F)F	1529159550	RWUVUQSMKASZFJ-GFCCVEGCSA-N	280.334	2.710	0	50	CFAA	
c1ccc(C[C@@H]2Cc3nnc(C4CCOCC4)n3C2)cc1	1800414967	ZFWJTLLQUWIMKY-CQSZACIVSA-N	283.375	2.587	0	50	CFAA	
CCc1nc(OC)ccc1NC(=O)c1ccc2c(c1)CCO2	1615617528	BFHGEHNGYFVUEC-UHFFFAOYSA-N	298.342	2.840	0	50	CFAA	
CCC(CC)NC(=O)[C@@]1(c2ccccc2)CCCN1	1616031152	JDRDGOGFDNGVAW-INIZCTEOSA-N	260.381	2.570	0	50	CFAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccsc1	1857676669	KWRXFMSIIWMJED-MJBXVCDLSA-N	251.395	2.874	0	50	CFAA	
Cn1ccnc1-c1nnc2n1CC1(CCCCCC1)C2	1857703704	XARXJSAPUPLIQM-UHFFFAOYSA-N	271.368	2.575	0	50	CFAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1cnc3c(c1)CCCC3)C2	1772816166	GJZLLXNWYDCJQJ-PBHICJAKSA-N	270.376	2.833	0	50	CFAA	
CCO[C@H](CC)c1nnc2n1Cc1ccccc1OC2	1772817135	IOARRUHZUIVOCG-GFCCVEGCSA-N	273.336	2.706	0	50	CFAA	
CC[C@]1(C)Cc2sc3c(=O)[nH]c(=S)[nH]c3c2CO1	13497457	GUDVDUMEQMYGHR-GFCCVEGCSA-N	282.390	2.889	0	50	CFAA	
Cc1n[nH]c2c1[C@H](c1cccc(F)c1)SCC(=O)N2	15670662	CZTPGQRWFNLDSW-LBPRGKRZSA-N	277.324	2.632	0	50	CFAA	
COc1ccccc1C1(NC(=O)[C@@H](C)CSC)CC1	592677112	SVXBKMJYZHCHMB-NSHDSACASA-N	279.405	2.800	0	50	CFAA	
CC(C)[C@H]1CN(c2ccc(S(C)(=O)=O)cn2)[C@@H]1C(C)C	408519624	HWXBVMOXZVHYJI-UKRRQHHQSA-N	296.436	2.602	0	50	CFAA	
CSCc1cc(F)ccc1CNC(=O)N1CCCCO1	252492106	MCYZPAYCIXNUKF-UHFFFAOYSA-N	298.383	2.926	0	50	CFAA	
CCC(CC)CN(CC)C(=O)c1[nH]c(C)nc1C	585114094	FPAPUIFQBPITEH-UHFFFAOYSA-N	251.374	2.925	0	50	CFAA	
Nc1c(C(=O)NC2CCCCC2)sc2ncccc12	9295623	QTWZNZMSWYZSHD-UHFFFAOYSA-N	275.377	2.941	0	50	CFAA	
C[C@H](CN[C@H]1C[C@@H](N)c2ccccc21)c1nccs1	235488596	FOPBTHVZORBRDQ-HONMWMINSA-N	273.405	2.981	0	50	CFAA	
Cc1csc(C(=O)N(C2CC2)[C@H](C)C(=O)O)c1Cl	263336577	NPJRAFGVMCJOGH-SSDOTTSWSA-N	287.768	2.788	0	50	CFAA	
Cc1nc(-c2ccc([C@@H]3CNC(=O)C3)cc2)nc(C)c1C	2100483558	DNXTWQKAOGIEAY-HNNXBMFYSA-N	281.359	2.672	0	50	CFAA	
NC(=O)Cc1cc(C(F)(F)F)cc(Cl)c1F	1857783670	MMQJHODXTWEJLE-UHFFFAOYSA-N	255.598	2.526	0	50	CFAA	
N[C@H]1CC12CCC(Nc1ncc3c(n1)CCCCC3)CC2	2325770852	RDXNWIYBGIBTRQ-GULBITTBSA-N	286.423	2.817	0	50	CFAA	
O=C(O)c1ccc(-c2cnc3ccccc3n2)cc1	52825	DHDIEDXUEGYLFL-UHFFFAOYSA-N	250.257	2.995	0	50	CFAA	
O=C(NCCc1nc2ccccc2[nH]1)c1ccc(F)cc1	146650	XKCPJXSGCGSDHR-UHFFFAOYSA-N	283.306	2.675	0	50	CFAA	
Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1	272295	SYUPLLHVMCLXEM-UHFFFAOYSA-N	255.104	2.848	0	50	CFAA	
O=C(COc1cccc2ccccc12)NC[C@H]1CCCO1	441109	YWORKQCFDGEZGO-CQSZACIVSA-N	285.343	2.514	0	50	CFAA	
CC(=O)Oc1ccc(-c2nc(-c3ccccn3)no2)cc1	1067107	LJTROEVMIWYWKK-UHFFFAOYSA-N	281.271	2.724	0	50	CFAA	
Cc1ccc(COC(=O)NCc2cccnc2)cc1	1418824	MTENJCKBGZRUCU-UHFFFAOYSA-N	256.305	2.816	0	50	CFAA	
C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl	2872650	SOWXGSMJCJIUJC-LLVKDONJSA-N	288.130	2.938	0	50	CFAA	
O=C(Nc1ccccc1F)C(=O)NC1CCCCCC1	2991930	ZCIGXBUETRXPIV-UHFFFAOYSA-N	278.327	2.603	0	50	CFAA	
COc1ccc(C(=O)OCCN(C)C(C)(C)C)cc1	4664771	HSFMNNBUZVNYEL-UHFFFAOYSA-N	265.353	2.582	0	50	CFAA	
CCc1cccc(NC(=O)CSc2nccn2C)c1	4804066	QOEKRXRNNPBVBX-UHFFFAOYSA-N	275.377	2.713	0	50	CFAA	
CCN(CC)S(=O)(=O)Cc1ccccc1Cl	4867125	COBUDBZWMNMYDS-UHFFFAOYSA-N	261.774	2.512	0	50	CFAA	
CCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O	6670284	IPNRKCAQFPNVPA-UHFFFAOYSA-N	294.354	2.540	0	50	CFAA	
Cc1cc(F)ccc1NC(=O)CN[C@@H]1C[C@H]2CC[C@@H]1C2	65417657	ZXJJQEDJTAPCKI-YWPYICTPSA-N	276.355	2.851	0	50	CFAA	
COCC(=O)Nc1ccccc1-c1cccc(NC(C)=O)c1	67649493	URIOASOAEIGJPN-UHFFFAOYSA-N	298.342	2.897	0	50	CFAA	
C[C@H]1CCC[C@H](CC(=O)Nc2cccc(-n3cnnn3)c2)C1	355920783	HLBDEJHINLFOQJ-STQMWFEESA-N	299.378	2.817	0	50	CFAA	
C[C@H](C(=O)O)[C@@H](C)NC(=O)c1cc(Cl)cc(Cl)c1	132931576	CHLURAFJPKLJJN-NKWVEPMBSA-N	290.146	2.832	0	50	CFAA	
C[C@@H]1CC[C@@]2(CCN(c3ncnc4[nH]ccc34)C2)C1	370334725	NSCYSAGOTKLVHE-IAQYHMDHSA-N	256.353	2.974	0	50	CFAA	
Cc1cc2[nH]c(=NC(=O)c3ccccc3)[nH]c2cc1C	71772761	SGLRRIXBHOFQSO-UHFFFAOYSA-N	265.316	2.854	0	50	CFAA	
O=Cc1cc(=O)n(Cc2ccccc2)c2ccccc12	85392086	UMZKCNGRVYNRQT-UHFFFAOYSA-N	263.296	2.862	0	50	CFAA	
Cc1nnsc1CNC(=O)c1scc2c1CCCC2	222602932	BGCXRWGGACRUNQ-UHFFFAOYSA-N	293.417	2.717	0	50	CFAA	
CCc1c(C(=O)N(C)CC2(C)COC2)[nH]c2ccccc12	426535051	FTVKSKRJWOENPB-UHFFFAOYSA-N	286.375	2.839	0	50	CFAA	
C[C@H](Cc1ccc(N(C)C)cc1)Nc1ccncn1	91288930	WQMQTJURLOOTPK-GFCCVEGCSA-N	256.353	2.586	0	50	CFAA	
COc1cccc(OC)c1-c1nc(=N)[nH]c(C)c1Cl	426361317	YJOXEVATMRJIFQ-UHFFFAOYSA-N	279.727	2.535	0	50	CFAA	
CC(C)Cc1cc(-c2nc(-c3ccncc3)no2)on1	96151097	BNMUVHOEYLLEKD-UHFFFAOYSA-N	270.292	2.985	0	50	CFAA	
COc1ccc(-c2ncnc3[nH]ccc23)c(OC)c1OC	97784944	IKRAHAYTDBFPHW-UHFFFAOYSA-N	285.303	2.651	0	50	CFAA	
CC(C)c1csc(CN2CCC3(CCNCC3)C2)n1	97474978	XMMOCKRYTAKRHF-UHFFFAOYSA-N	279.453	2.842	0	50	CFAA	
CN1CCC2(CC1)C[C@H](c1ccccc1)CN(C)C2	91626124	COWOILUANTXDLX-INIZCTEOSA-N	258.409	2.818	0	50	CFAA	
O=C(Nc1ccnnc1)N1CCC[C@H]1COc1ccccc1	297368436	IILLDJFPDCBMEH-AWEZNQCLSA-N	298.346	2.552	0	50	CFAA	
O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCc1ccccc1	252504457	BTKCKOMQQMNUJB-MQMHXKEQSA-N	291.347	2.804	0	50	CFAA	
CCCC[C@H](NC(=O)CN1CCCC1)c1cccnc1	534665372	OJOABRDDUJPBOQ-HNNXBMFYSA-N	275.396	2.525	0	50	CFAA	
COc1cc(C)ccc1-c1cnn(C[C@@H]2CCOC2)c1	629753690	DKJNLGXISDWVSP-ZDUSSCGKSA-N	272.348	2.904	0	50	CFAA	
CC[C@H](NC(=O)c1n[nH]c(C)c1Cl)c1ccc(C)cn1	584886694	BVXMMNNEADDSDA-JTQLQIEISA-N	292.770	2.956	0	50	CFAA	
CCO[C@H](CC)CNC(=O)N(C)Cc1cc(C)cc(C)n1	584890725	IRPSDFPSYWNHLO-OAHLLOKOSA-N	293.411	2.655	0	50	CFAA	
C[C@H](N[C@H](C)C[C@@H]1CCCCN1C)c1ncc(Cl)n1C	1875275048	SJZCDCXHTYXAOD-AGIUHOORSA-N	298.862	2.987	0	50	CFAA	
CC(C)C[N@@]1C[C@H]1COc1cc(Cl)c2c(c1)OCO2	1875379692	UVTZDBPQBRMXBU-QFYYESIMSA-N	283.755	2.788	0	50	CFAA	
CCc1c(C(=O)N2C[C@H]3CCCN[C@H]3C2)[nH]c2ccccc12	1565526902	HPRZUNJXYODQHB-WBMJQRKESA-N	297.402	2.554	0	50	CFAA	
Cc1cc(C(=O)N[C@H]2CC[C@H](c3ccc(F)cc3)C2)cnn1	280689968	WDAQJHVBSOJENF-BBRMVZONSA-N	299.349	2.990	0	50	CFAA	
COc1cc(OC)c(C(=O)N[C@H]2CC=CCC2)cc1OC	172484406	BNJUKRNALQGMFL-NSHDSACASA-N	291.347	2.551	0	50	CFAA	
Cn1cc(CCCNc2ccc3c(c2)CCCC(=O)N3)cn1	638879730	BIOZTTRQNRJKKD-UHFFFAOYSA-N	298.390	2.740	0	50	CFAA	
CCCC1(O)CCN(c2ncnc3ccc(F)cc23)CC1	585083417	DITUGBTUCWITIB-UHFFFAOYSA-N	289.354	2.900	0	50	CFAA	
Cc1ncoc1CNC(=O)N(C)Cc1ccc(F)c(F)c1	585137909	ZZDUTZCQHBRVAY-UHFFFAOYSA-N	295.289	2.603	0	50	CFAA	
O=S(=O)(Cc1cc(F)ccc1F)c1ccccc1	193571870	IBLFKIRFLMJJQA-UHFFFAOYSA-N	268.284	2.939	0	50	CFAA	
CN[C@@H](C)C(=O)NCc1cccc(-c2ccc(C)cc2)c1	564471621	USGAVWWLZTWMNG-AWEZNQCLSA-N	282.387	2.886	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)c2ccsc2Cl)C[C@H]1C1CC1	668293444	ANHLQNFXEQJHNX-VHSXEESVSA-N	299.779	2.584	0	50	CFAA	
CC(C)=CCC[C@]1(C)NC(=O)N(Cc2cscn2)C1=O	764590227	MUYBKINQDMHLOV-AWEZNQCLSA-N	293.392	2.700	0	50	CFAA	
Cc1nc(N2CCC[C@]3(CCN(C)C3)C2)c2ccccc2n1	1506405083	KSJSKQHZLRVSRN-GOSISDBHSA-N	296.418	2.860	0	50	CFAA	
C[C@@H](NCc1cccc(C(F)(F)F)n1)c1cnc[nH]1	1857529230	RZOLFAYKBKCJKQ-MRVPVSSYSA-N	270.258	2.674	0	50	CFAA	
O=Cc1c[nH]c2c(Cl)cnc(Br)c12	14986229	AVANOLZDZLMZBI-UHFFFAOYSA-N	259.490	2.791	0	50	CFAA	in-vitro
CCCN1CCC(NC(=O)Cc2ccccc2Cl)CC1	16603652	IKKCPXCSBNQTKY-UHFFFAOYSA-N	294.826	2.873	0	50	CFAA	
COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1	19360123	MNDXCUZINAYLGZ-UHFFFAOYSA-N	286.375	2.606	0	50	CFAA	
O=Cc1ccc(OCc2cn3ccccc3n2)cc1	174726	DJDDDYGGKVCWQO-UHFFFAOYSA-N	252.273	2.726	0	50	CFAA	in-vitro
C[C@H](C(=O)O)[C@H](NC(=O)c1ccccc1)c1ccccc1	212485141	GTTDQWPYDZPOEE-WFASDCNBSA-N	283.327	2.878	0	50	CFAA	
CC(C)[C@H](CNC(=O)Cc1ccon1)Cc1ccccc1	242178767	XARLXXIMEWUZSX-HNNXBMFYSA-N	286.375	2.848	0	50	CFAA	
Cc1cn2c(n1)CC[C@H](N[C@@H](C)c1cccc(O)c1)C2	252510123	ZBVOQQIZZABFRE-JSGCOSHPSA-N	271.364	2.563	0	50	CFAA	
CN(C(=O)[C@H]1CC=CCC1)[C@@H](C(=O)O)c1ccccc1	584908013	DFBLSHAZNNDITO-UONOGXRCSA-N	273.332	2.627	0	50	CFAA	
CC(C)c1ccccc1NC(=O)N1Cc2nn(C)c(N)c2C1	902700442	ACAANYBJEVNVQQ-UHFFFAOYSA-N	299.378	2.673	0	50	CFAA	
Cc1ccccc1C[C@H](NCCCO)c1ccco1	820805742	QUSQCCWCOCINIB-HNNXBMFYSA-N	259.349	2.844	0	50	CFAA	
O=C(c1c(F)ccc2ccncc12)N1C[C@H](F)[C@H](F)C1	854780961	MGFAEKYERKAVOM-TXEJJXNPSA-N	280.249	2.506	0	50	CFAA	
Cc1cccc(N2CCN(C(=O)C(C)C)CC2)c1C	474954	KFWOHYYCXICJDX-UHFFFAOYSA-N	260.381	2.608	0	50	CFAA	
C[C@@H](C(=O)O)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1	237483957	FVHAUKQVVDFIRY-HZMBPMFUSA-N	297.782	2.559	0	50	CFAA	
O=C(O)[C@@H]1CN(C(=O)Cc2cccs2)c2ccccc21	131965665	JYKAVKLIGCVGOP-GFCCVEGCSA-N	287.340	2.506	0	50	CFAA	
CC1(C)OC(=O)N(CCc2c[nH]c3ccccc23)[C@@]1(C)O	1425295	KRVTWIUJSGWVMF-INIZCTEOSA-N	288.347	2.650	0	50	CFAA	
Cc1ncoc1CN[C@@H](Cn1ccnc1)c1ccccc1	895706814	MNYVHNWIIWLMRR-HNNXBMFYSA-N	282.347	2.711	0	50	CFAA	
O=C(N[C@H](C(=O)O)c1ccccc1)C1CCC(F)(F)CC1	129337851	YWIZIBNKLZKKIO-LBPRGKRZSA-N	297.301	2.754	0	50	CFAA	
O=C(Cc1ccc(F)cc1)N1CCc2ccccc2C1	303354	OOPYTFQFLKGJJX-UHFFFAOYSA-N	269.319	2.953	0	50	CFAA	
COC[C@H](C)NC(=O)C(c1ccccc1)c1ccccc1	2770201	QHIBDDSRQPGLSD-AWEZNQCLSA-N	283.371	2.970	0	50	CFAA	
CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1	3036121	TYCMJYMXEBXFMF-UHFFFAOYSA-N	299.374	2.674	0	50	CFAA	
CN1CCC[C@]2(CCCN2C/C=C/c2ccccc2)C1=O	2356160311	MFDJUIDAQWNNOM-DNXKIMQPSA-N	284.403	2.787	0	50	CFAA	
O=C(Nc1cc2ccc(O)cc2oc1=O)c1ccc(F)cc1	3613016	KTXMHRHFMHWBRA-UHFFFAOYSA-N	299.257	2.890	0	50	CFAA	
CN=c1cc(C)nc(-c2ccc3sc(C)nc3c2)[nH]1	2356163315	XYONRVFGHWOENY-UHFFFAOYSA-N	270.361	2.834	0	50	CFAA	
OCC1=C(CO)C2c3ccccc3C1c1ccccc12	4566069	RHFRIGGFUVDEFI-UHFFFAOYSA-N	264.324	2.559	0	50	CFAA	
CC(C)(C)c1cc(NS(=O)(=O)c2ccc(F)cc2)no1	6699157	XZNMOFZFRPYMSO-UHFFFAOYSA-N	298.339	2.912	0	50	CFAA	
COC(=O)c1ccccc1NC(=O)NC1CCCC1	6726158	AXBGPWPCEIZWGI-UHFFFAOYSA-N	262.309	2.537	0	50	CFAA	
COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1	6747678	LAGWFKSQVPRITG-UHFFFAOYSA-N	287.340	2.887	0	50	CFAA	
CCCOc1ccc(C(=O)NC)cc1Br	8723036	DOPJACPCIVGVBN-UHFFFAOYSA-N	272.142	2.598	0	50	CFAA	
Cc1cccc(NC(=O)[C@H](C)NC(=O)c2cccs2)c1	20400101	CDLDTORABUIBLK-NSHDSACASA-N	288.372	2.814	0	50	CFAA	
CCc1ncc(C(=O)Nc2ccnn2[C@@H](C)C(C)C)cn1	55243529	JWPHMQFWSFYACN-NSHDSACASA-N	287.367	2.705	0	50	CFAA	
O=C(C1CCCCC1)N1CCN=C1c1ccccc1	22170799	UFNGQYZDQNNGLB-UHFFFAOYSA-N	256.349	2.856	0	50	CFAA	
COc1cccc(C[C@H]2C(=O)Nc3ccccc32)c1OC	100793354	DRLDPHRNHSZYBM-CYBMUJFWSA-N	283.327	2.982	0	50	CFAA	biogenic
O=C(NC1CC=CC1)c1ccc([C@H]2CCCN2)s1	23619752	CKESQJOZDIRYSD-LLVKDONJSA-N	262.378	2.621	0	50	CFAA	
CC[C@]1(C)NC(=O)N([C@@H]2C[C@H]2c2c(F)cccc2F)C1=O	348739641	JWZOPERWEYWFNE-UQHVFFSPSA-N	294.301	2.541	0	50	CFAA	
COc1cccc(C[C@@H](C)NCC2(CO)CCCC2)c1	65408725	KRQLWDYNCKTEDJ-CQSZACIVSA-N	277.408	2.769	0	50	CFAA	
CS(=O)(=O)c1ccc(-c2ccc(-n3cccc3)nc2)cc1	67561207	ZKLPTXLVXDRRIW-UHFFFAOYSA-N	298.367	2.943	0	50	CFAA	
CC(C)NC(=O)c1ccnc(-c2ccc3c(c2)OCCO3)c1	67818840	OAYDPRSQENGABN-UHFFFAOYSA-N	298.342	2.658	0	50	CFAA	
CCOC(=O)c1[nH]c2cc(OC)cc(OC)c2c1C	34925382	NVFCNFCLPKVPSW-UHFFFAOYSA-N	263.293	2.670	0	50	CFAA	
Cc1ccc(F)c(CNC(=O)C[C@@H]2CCCCN2C)c1F	215351644	MPRONOBXSSSBSL-LBPRGKRZSA-N	296.361	2.764	0	50	CFAA	
CCC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1C	36567183	RSKXNJCHNLFQIR-UHFFFAOYSA-N	292.335	2.537	0	50	CFAA	
CC(=O)c1cc(CN2CCC[C@H]2c2ccccn2)n(C)c1	216198449	KKGGYRLENMCFSR-KRWDZBQOSA-N	283.375	2.960	0	50	CFAA	
COc1ccc(F)c(C(=O)N(C)[C@@H](C)c2ccon2)c1F	215982198	BAWFQKODKIJRHF-QMMMGPOBSA-N	296.273	2.795	0	50	CFAA	
C1CCC(SCCN2CCOC[C@]23CCOC3)CC1	253398250	BSNZVJQAJRFWPN-OAHLLOKOSA-N	285.453	2.544	0	50	CFAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)[C@H]1C[C@@H]1C	239782584	CPLGFGVZGNQBRG-HPZZRFSDSA-N	284.403	2.785	0	50	CFAA	
O=C(NCCCOC1CCCC1)Nc1ccc(F)nc1	125482096	HKDLTPBGZOMSLN-UHFFFAOYSA-N	281.331	2.692	0	50	CFAA	
O=C(c1ccc(-c2cccc(CO)c2)o1)N1CCCC1	32553359	CQMGOCOLKRUCOX-UHFFFAOYSA-N	271.316	2.675	0	50	CFAA	
Cc1n[nH]c(C)c1CCN(C)C[C@H](C)C(F)(F)F	216462183	VCXVUNPIJGUBGT-QMMMGPOBSA-N	263.307	2.699	0	50	CFAA	
CC[C@@H](CO)n1cnc2sc3c(c2c1=O)CCCCC3	32597777	VCCNAPAYSKSWBG-JTQLQIEISA-N	292.404	2.670	0	50	CFAA	
COC(=O)c1oc([C@H](C)N(C)C[C@H]2CCC[C@H]2O)cc1C	246152085	SZIOYUUQRMSDON-YNEHKIRRSA-N	295.379	2.528	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)CC1	262656111	STBMMMVONFOVMO-RRFJBIMHSA-N	287.359	2.503	0	50	CFAA	
CC[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCC1	49141539	RYINTGBEBIUCSA-LBPRGKRZSA-N	274.364	2.907	0	50	CFAA	
CC[C@@H](NC(=O)C1(c2ccccc2F)CC1)C1CC(O)C1	220615402	IXWZIFZGLYAYCP-KOHJWAIASA-N	291.366	2.523	0	50	CFAA	
CCc1c(C(=O)N[C@@H]2CCc3c(O)cccc32)ccn1C	290633824	ZYVFAHIBHKUJIZ-CQSZACIVSA-N	284.359	2.710	0	50	CFAA	
CCc1noc(-c2c[nH]nc2-c2cccc(OC)c2)n1	95354053	LIXNYWDDBVHAOK-UHFFFAOYSA-N	270.292	2.698	0	50	CFAA	
C[C@H](N)[C@@H]1CCCCN1C(=O)/C=C/c1cccc(F)c1	237436774	FXLPGWLORPJCKS-ITVHKWEYSA-N	276.355	2.567	0	50	CFAA	
CCCc1nnc(N[C@@H](C)Cc2cccc(C)n2)o1	95363013	OYBRAONQDIQFDK-NSHDSACASA-N	260.341	2.769	0	50	CFAA	
COc1cccc(CNC(=O)CC[C@H]2CCCCN2C)c1	95381375	IQMPXMGBHZKNFU-OAHLLOKOSA-N	290.407	2.576	0	50	CFAA	
O=C(NCC1=CCCCC1)[C@@H](c1cccnc1)N1CCCC1	95372843	IFLRSCHMEJZHOM-QGZVFWFLSA-N	299.418	2.835	0	50	CFAA	
CC(C)n1cc(NC(=O)NCCCc2cccnc2)cn1	97717037	PNYZITMZXKKWRG-UHFFFAOYSA-N	287.367	2.613	0	50	CFAA	
CC[C@H](C(=O)N(C)Cc1cccnc1Cl)n1cccn1	91644390	PPXSXROBFGCMQO-GFCCVEGCSA-N	292.770	2.541	0	50	CFAA	
C[C@@H](NCc1ccc(-n2ccnc2)c(F)c1)c1nccn1C	182602065	FQNAFZYUKIDSMY-GFCCVEGCSA-N	299.353	2.596	0	50	CFAA	
CCCn1nccc1-c1ccc(C(C)(C)C(N)=O)cc1	534588910	YIBMCRWXEDCOQE-UHFFFAOYSA-N	271.364	2.723	0	50	CFAA	
Cc1ccc(CN(C)C(=O)C2Cc3ccccc3C2)o1	277304325	LGDSKMNKVOEXQY-UHFFFAOYSA-N	269.344	2.961	0	50	CFAA	
CSCC(=O)Nc1ccc(OC[C@H]2CCCCO2)cc1	824881605	SAOBLNCXUCHFEQ-CQSZACIVSA-N	295.404	2.936	0	50	CFAA	
Cc1ccc([C@H](C)n2cnc3cccc(F)c3c2=O)cn1	584894519	JDQQUYCBJGZIHE-NSHDSACASA-N	283.306	2.848	0	50	CFAA	
COc1ccc([C@@H](C)n2cnc3ncccc3c2=O)cc1F	584899719	BPIPFQQJXZSSJD-SNVBAGLBSA-N	299.305	2.549	0	50	CFAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccc2c(c1)OCCO2	670438574	AXHNWWLWHDBTSZ-FICVDOATSA-N	289.375	2.600	0	50	CFAA	
C=CC(=O)N[C@H]1CCc2ccccc2-c2oc(C)nc21	1775997179	BFNAKRATNVOZKD-ZDUSSCGKSA-N	268.316	2.940	0	50	CFAA	
O=C(Cc1ccco1)N1CCCc2cc(Cl)cnc21	1775997313	ADEWICZRNLZSHE-UHFFFAOYSA-N	276.723	2.850	0	50	CFAA	
COC(=O)c1sc(N)nc1-c1ccc(Cl)cc1	38537132	RXFHPRRHAKGZMI-UHFFFAOYSA-N	268.725	2.832	0	50	CFAA	in-vitro
c1nc(C2CCC2)sc1CN1CCCC2(C1)OCCO2	170595391	QLWQLILSSOSGFH-UHFFFAOYSA-N	294.420	2.750	0	50	CFAA	
CC(C)(C)c1csc(Cn2cc(F)ccc2=O)n1	170606288	ULHRIJIULYDICF-UHFFFAOYSA-N	266.341	2.790	0	50	CFAA	
COc1ccc2c(c1)CCN2C(=O)CC[C@H]1CCCCO1	110258289	FKOHXZASSKZYNA-CQSZACIVSA-N	289.375	2.934	0	50	CFAA	
O=C(N[C@H]1CC[C@H](Cc2ccccc2)C1)[C@@H]1CCCO1	187760251	NZNFAVCSJFWZSE-PMPSAXMXSA-N	273.376	2.693	0	50	CFAA	
C[C@H](Sc1ncc[nH]1)C(=O)N[C@@H](C)c1ccccc1	172932430	VDPPRHSNAVJGPQ-QWRGUYRKSA-N	275.377	2.768	0	50	CFAA	
Cc1nccc(CCC(=O)Nc2scnc2C2CC2)n1	551922463	HMJFCDYLYVQMEI-UHFFFAOYSA-N	288.376	2.690	0	50	CFAA	
Cc1cc(=O)oc2ccn(CCc3ccccc3)c(=O)c12	1547139138	KGOPKWNIXFXSAX-UHFFFAOYSA-N	281.311	2.506	0	50	CFAA	
Cc1oc(C(C)C)nc1C(=O)N1CC(C(F)(F)F)C1	334770950	KUJISBPFXHBHDD-UHFFFAOYSA-N	276.258	2.741	0	50	CFAA	
COCCCOC(=O)[C@@H](c1cccc(Cl)c1)N(C)C	584908449	CSISRTQMXGGPQI-CYBMUJFWSA-N	285.771	2.522	0	50	CFAA	
CCn1nc(-c2ccc(O)c(OC(F)(F)F)c2)nc1C	1772807704	SFTYRXCMZAZGGA-UHFFFAOYSA-N	287.241	2.878	0	50	CFAA	
Cc1cc(C)c2nc(-c3ccncc3)oc(=O)c2c1	12421351	VGHHXFWREDVWLS-UHFFFAOYSA-N	252.273	2.867	0	50	CFAA	
C[C@H]1CN(C(=O)Nc2ccc(F)cc2F)C[C@@H](C)O1	15919312	LTFFBQLSZOAGIS-DTORHVGOSA-N	270.279	2.606	0	50	CFAA	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccco1	16447998	ZKBYYDGUUIAYCP-SNVBAGLBSA-N	270.288	2.657	0	50	CFAA	
CN(C(=O)Cc1ccccc1)c1c(F)cccc1C(=O)O	16624078	UOUVNSXQUUCFGV-UHFFFAOYSA-N	287.290	2.729	0	50	CFAA	
C[C@H]1CCCC[C@@H]1OCC(=O)Nc1cccc(C(=O)O)c1	237548182	GNKNVGXXDMQZRV-FZMZJTMJSA-N	291.347	2.919	0	50	CFAA	
Cc1ccc(OC[C@@H](O)CN2C[C@@H](C)C[C@@H](C)C2)cc1	9662010	YQOVOYVJMBRRQX-XHSDSOJGSA-N	277.408	2.713	0	50	CFAA	
C[C@H]1C[C@H]1C(=O)N(CCCC(=O)O)Cc1ccccc1	237638595	PDYMPTGVJSCTBN-GXTWGEPZSA-N	275.348	2.536	0	50	CFAA	
CCCn1ccc(CNC[C@](C)(CO)c2ccccc2)c1	342238030	XGHKNTLYHMBROG-GOSISDBHSA-N	286.419	2.938	0	50	CFAA	
CCc1nocc1CN1CCC[C@H]1c1ccc(OC)cn1	934341554	NXRSGOXNKVPVSL-INIZCTEOSA-N	287.363	2.978	0	50	CFAA	
Cc1cc(NC(=O)CN2CCC[C@H]3CCCC[C@H]32)no1	230228846	GCZRYGRNJSGZAR-CHWSQXEVSA-N	277.368	2.576	0	50	CFAA	
CCN(Cc1ccccn1)C(=O)c1cccc(O)c1C	125895568	NRKWCVCHFCINBZ-UHFFFAOYSA-N	270.332	2.758	0	50	CFAA	
Cc1cscc1C(=O)N1C[C@@H](C(=O)O)c2ccccc21	131993094	DTIBQAMQRZRZIM-LLVKDONJSA-N	287.340	2.885	0	50	CFAA	
c1nc(N[C@H]2C[C@@H]2C2CCCCC2)c2[nH]cnc2n1	301341325	IPIXTKHHJPOGRQ-MNOVXSKESA-N	257.341	2.734	0	50	CFAA	
CC[C@@H]1CCCN1CC(=O)N(C)Cc1ccccc1	340681114	PJTZRRUWHOKYLJ-OAHLLOKOSA-N	260.381	2.519	0	50	CFAA	
C[C@H](NC(=O)[C@H](C)N(C)C)c1ccc(Br)cc1	584907714	OGGULJMAOCFYFK-UWVGGRQHSA-N	299.212	2.576	0	50	CFAA	
COc1ccccc1OCc1nc(-c2ccncc2)no1	203238	QQDKISVIMWFMOK-UHFFFAOYSA-N	283.287	2.719	0	50	CFAA	
CC(C)COc1ccc(CCNC2=NCCCCN2)cc1	849216035	QZHOOAAMRIBSRW-UHFFFAOYSA-N	289.423	2.593	0	50	CFAA	
CC(C)N(C(=O)[C@H]1CCCC[C@@H]1C(=O)O)C(C)C	200055	SJAREKSEVBZWPM-RYUDHWBXSA-N	255.358	2.523	0	50	CFAA	
CC1=C[C@H](C)C(=O)N(C[C@@H](C)N2CCCC2)C(C)=C1	1721916	SJFGMTIVTZSZIV-DZGCQCFKSA-N	262.397	2.799	0	50	CFAA	
Cc1cc(-c2ccc3c(c2)NC(=O)C3)nc(C)c1C(=O)O	2356139999	PJTBMAUGESTWFI-UHFFFAOYSA-N	282.299	2.558	0	50	CFAA	
CCOc1ccccc1NS(=O)(=O)c1cccs1	2464697	VNPXNIOPCPINON-UHFFFAOYSA-N	283.374	2.948	0	50	CFAA	
O=C(NC1CCCC1)C1CCN(Cc2ccccc2)CC1	2828183	UQJYOSDRGOYDFE-UHFFFAOYSA-N	286.419	2.957	0	50	CFAA	
CCn1c(SCC(=O)OC)nnc1-c1ccc(C)cc1	6731473	XQIGEBVMUHACII-UHFFFAOYSA-N	291.376	2.539	0	50	CFAA	
CCCC(=O)Nc1ccc2[nH]/c(=N/C(=O)CC)sc2c1	8997628	VBRUFMLSDLVJTN-UHFFFAOYSA-N	291.376	2.805	0	50	CFAA	
Cc1cccc(N2CCC(NC(=O)[C@@H]3CC=CCC3)CC2)n1	116668997	PKNLSMHZADBHGF-OAHLLOKOSA-N	299.418	2.831	0	50	CFAA	
Cc1cc(F)ccc1C(=O)Nc1cnc2n1CCCC2	67896079	JRPJURKFCUKDQL-UHFFFAOYSA-N	273.311	2.919	0	50	CFAA	
CCc1ccnc(C(=O)NCc2cccc3c2CCCN3)c1	423641593	HPAWSLPMISVAPD-UHFFFAOYSA-N	295.386	2.932	0	50	CFAA	
C[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]3C)c2C(N)=O)C1	229495629	NFQYZDRZYAIIDY-MRTMQBJTSA-N	292.404	2.566	0	50	CFAA	
CC(C)C[C@H](C)OCCC(=O)N[C@@H]1CCN2CCCC[C@@H]12	229869264	MYXTVALRDZDKKO-XHSDSOJGSA-N	296.455	2.571	0	50	CFAA	
COc1ccccc1-n1cnnc1-c1ccc(O)cc1	67934823	LSNWVCWJYHEMIO-UHFFFAOYSA-N	267.288	2.649	0	50	CFAA	
Clc1ccc(CNc2ncnc3[nH]cnc23)cc1	619583	PWBBVABVBNINRX-UHFFFAOYSA-N	259.700	2.618	0	50	CFAA	
Cc1cc2n(n1)[C@H](C(F)F)C[C@@H](c1cn(C)nc1C)N2	2784140	IUHNCVSIMQBKPZ-QWRGUYRKSA-N	281.310	2.597	0	50	CFAA	
CCC(NC(=O)NC(C)C)(C(F)(F)F)C(F)(F)F	2975549	UVDSPFNOWXCVEN-UHFFFAOYSA-N	280.212	2.967	0	50	CFAA	biogenic
O=C(NCCCn1ccnc1)Nc1cccc(Cl)c1	4014867	WSWCGYJOTGGLDX-UHFFFAOYSA-N	278.743	2.748	0	50	CFAA	
COC(=O)CCCn1ccnc1[C@@H](C)c1ccccc1	71774896	XQLIURVIQWOPQM-ZDUSSCGKSA-N	272.348	2.988	0	50	CFAA	
CN1CCC[C@H](NC(=O)c2ccn(C)c2)c2ccccc21	334741250	OOTUTOZITGOYRW-HNNXBMFYSA-N	283.375	2.726	0	50	CFAA	
CCCc1noc(CCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)n1	242263356	XYIYBHYXCKPSMQ-YNEHKIRRSA-N	293.411	2.896	0	50	CFAA	
C[C@@H](O)CN(C)C(=O)C1(Sc2ccccc2)CCCC1	242302313	YRIUJLGWMQKQOM-CYBMUJFWSA-N	293.432	2.931	0	50	CFAA	
Cc1cc(CN2CCC3(CC2)CN(C)C(=O)O3)ccc1F	72431256	NQXURWYXDARYEK-UHFFFAOYSA-N	292.354	2.551	0	50	CFAA	
c1ccc2c(c1)CCC[C@@H]2N1CCO[C@@H](Cn2cccn2)C1	247068089	GIAPJSAHAOPKTH-AEFFLSMTSA-N	297.402	2.662	0	50	CFAA	
O=C(Cc1ccsc1)Nc1ccc2c(c1F)CCNC2	261680915	HMOFUZRSHQFRLA-UHFFFAOYSA-N	290.363	2.714	0	50	CFAA	
CC(C)(C)C[C@H](CO)Nc1noc(-c2ccccc2)n1	158124235	PSHPQZJFUASNQD-GFCCVEGCSA-N	275.352	2.946	0	50	CFAA	
CN1CCC[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)C1	71376041	DRDTZVQFUXXXKQ-GDBMZVCRSA-N	272.392	2.522	0	50	CFAA	
Cc1cc(C)c2c(CC(=O)NCc3nnc(C)o3)coc2c1	426477286	VXRYNHXRUWKDPT-UHFFFAOYSA-N	299.330	2.600	0	50	CFAA	
CC(C)(C)n1ccc(C(=O)NCCC[C@H]2CCOC2)c1	223723831	YQQJHZFYPCWNIT-ZDUSSCGKSA-N	278.396	2.790	0	50	CFAA	
Cc1cccc(N2CCN(C(=O)c3nc(C)oc3C)CC2)c1	292722760	LSMBUFYKUWXSOS-UHFFFAOYSA-N	299.374	2.562	0	50	CFAA	
c1cc(-c2nc([C@@H]3CCOC3)no2)c2cccnc2c1	96153996	VULDEWQAIMIWBS-SNVBAGLBSA-N	267.288	2.789	0	50	CFAA	
CCOc1ncccc1-c1ccc(S(C)(=O)=O)cc1	426399378	JBKMNMOSIAJWGT-UHFFFAOYSA-N	277.345	2.551	0	50	CFAA	
CN1CCN(Cc2cc(F)cc(C(F)(F)F)c2)C1=O	95503060	ZGGQYDMPLVYJDX-UHFFFAOYSA-N	276.233	2.712	0	50	CFAA	
Cn1c(Cc2ccccn2)nnc1N1CCCC2(CC1)CC2	624806769	UMCBJMYTODJDTL-UHFFFAOYSA-N	297.406	2.571	0	50	CFAA	
CCSCCC(=O)NC[C@H](C)c1nc(C)cs1	252501679	UHRDAOIROZRLQS-VIFPVBQESA-N	272.439	2.814	0	50	CFAA	
CCCCS(=O)(=O)N[C@H](c1ncccc1C)C1CC1	534634125	QWOJWAGDTMFZHR-AWEZNQCLSA-N	282.409	2.561	0	50	CFAA	
CCCc1nc(C)c(CNC(=O)c2ncoc2CC)s1	534644120	AMKPCTPWTIGRKZ-UHFFFAOYSA-N	293.392	2.884	0	50	CFAA	
CCCOC[C@H]1CCN(C(=O)CCC(F)(F)F)C1	822973956	RZVMFFJAKYUYKD-JTQLQIEISA-N	267.291	2.604	0	50	CFAA	
C[C@@H](NCCn1cccn1)C(F)(F)c1ccccc1	585135072	WMOXMTSPSMZBRT-GFCCVEGCSA-N	265.307	2.653	0	50	CFAA	
O=C(N[C@H]1CCCSC1)c1oc2ccccc2c1CO	952992541	QKVMYGZCAMKFDK-JTQLQIEISA-N	291.372	2.551	0	50	CFAA	
CC1(C)CCc2cc(CN3C[C@H]4[C@H](CN)[C@H]4C3)ccc21	1875283422	RSFDFMAYHZQLES-PHZGNYQRSA-N	270.420	2.547	0	50	CFAA	
Cc1nc(-c2cccc(OC[C@@H]3C[N@]3C3CCC3)c2)no1	1875379265	PBVGZOICKRJQPW-IFXJQAMLSA-N	285.347	2.661	0	50	CFAA	
Cc1nc(O)c(Cl)c(NCC2(N(C)C)CCCCC2)n1	952869989	SHDVVRJJEVDNNL-UHFFFAOYSA-N	298.818	2.820	0	50	CFAA	
CCN(C[C@H]1CCCCO1)C(=O)NCc1cccs1	952969851	QNKAQNWCEGWBEB-GFCCVEGCSA-N	282.409	2.849	0	50	CFAA	
CC1=NN(c2cnc3ccccc3n2)C(=O)C12CCC2	899348765	JTXRMZZIKYSDIN-UHFFFAOYSA-N	266.304	2.523	0	50	CFAA	
c1nc(C2CCCCC2)cc(N2CC[C@@H](n3cncn3)C2)n1	1775990801	ZNTMWFDNQLKDRM-CQSZACIVSA-N	298.394	2.567	0	50	CFAA	
CC[C@]1(C(=O)O)CCCN(C(=O)OCc2ccccc2)C1	54965462	UMJDUZFRWNBBGO-INIZCTEOSA-N	291.347	2.900	0	50	CFAA	in-vitro
Cc1c(NC(=O)[C@@H]2CSCCS2)c[nH]c2nccc1-2	1363633113	UHRXFBSPDUXSAV-NSHDSACASA-N	293.417	2.610	0	50	CFAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccncc1Cl	250178672	PRHRHWBVTOLORV-HONMWMINSA-N	294.782	2.953	0	50	CFAA	
CCN(C)C(=O)CNc1cc(C)nc2c(F)c(F)ccc12	277476183	SADIUDIFFQXPOF-UHFFFAOYSA-N	293.317	2.712	0	50	CFAA	
CC(C)c1cc(N(C)C[C@H](O)c2ccc(F)cc2)n[nH]1	169996382	SSHSCXHPVAACIZ-AWEZNQCLSA-N	277.343	2.842	0	50	CFAA	
Cc1cc(C)n(Cc2nc(-c3ccccc3)no2)n1	171776398	QOOLETWLXKIWDQ-UHFFFAOYSA-N	254.293	2.598	0	50	CFAA	
CNc1nnc(SCCC(=O)c2ccccc2)s1	172911123	ATEUJEYXEJGOQW-UHFFFAOYSA-N	279.390	2.945	0	50	CFAA	
Cc1nc([C@H]2CCN(Cc3ccc(F)c(C)c3)C2)n[nH]1	585117239	VXLYDPAGDSFINQ-ZDUSSCGKSA-N	274.343	2.550	0	50	CFAA	
CC[C@@H](C)NC(=O)CC1(CNC(=O)OC(C)(C)C)CC1	408521612	TWPPCTZAKCAXBV-LLVKDONJSA-N	284.400	2.596	0	50	CFAA	
Cc1cccc(C2(CNC3=NCCCN3)CCCC2)c1	225541327	KELCQLGFNNKHPM-UHFFFAOYSA-N	271.408	2.746	0	50	CFAA	
O=C(NCc1ccc(C(F)F)cc1)NC[C@H]1CC[C@@H](O)C1	191450083	BNZSYCTTYXMIJJ-WCQYABFASA-N	298.333	2.584	0	50	CFAA	
Cc1cnc2cc(C(=O)N[C@H]3CCC(F)(F)C3)ccn12	654914580	LZLBYEMTAIWSMS-NSHDSACASA-N	279.290	2.560	0	50	CFAA	
CSc1ccc2nc(NCC(=O)N(C)C)cc(C)c2c1	1529172107	ITFBOSINOPULMO-UHFFFAOYSA-N	289.404	2.765	0	50	CFAA	
CC(C)c1ccc(N(C)CCN2CCCC[C@@H]2C)nn1	1529179595	DBINBAJFRVEJND-AWEZNQCLSA-N	276.428	2.911	0	50	CFAA	
CCOC(=O)c1cc2ccc(Br)cc2oc1=O	216703978	PEFCMZDIJKRRHC-UHFFFAOYSA-N	297.104	2.732	0	50	CFAA	in-vitro
Cc1nc(C)c(Br)c(NCc2nocc2C)n1	708305632	VKSPFOIQOZIEGK-UHFFFAOYSA-N	297.156	2.764	0	50	CFAA	
COC[C@H]1CCN1C(=O)c1ccc(OC(C)C)cc1Cl	457833885	YYVGILBEMGKGEP-LLVKDONJSA-N	297.782	2.988	0	50	CFAA	
C[C@H](CN(C(=O)[C@H]1C[C@@H]1c1ccsc1)C1CC1)C(=O)O	1615997841	ZCFGAAPXKDVKFK-WQAKAFBOSA-N	293.388	2.563	0	50	CFAA	
OCc1ccc(F)cc1-n1ccnc1-c1cnsc1	1857692918	ZZSAFCJSSVMFKA-UHFFFAOYSA-N	275.308	2.627	0	50	CFAA	
CC(C)c1ccc([C@H](C)Nc2nnc(CN)o2)cc1	1772711926	LRGFIMAGZUKVRX-JTQLQIEISA-N	260.341	2.825	0	50	CFAA	
Cc1c(-n2ccnc2[C@H]2CCOC2)cc2nc[nH]c2c1C	1775980574	CYGMWIGYTRLPPT-LBPRGKRZSA-N	282.347	2.869	0	50	CFAA	
O=C(NCC1SCCS1)[C@H]1CSc2ccccc21	856164711	IKAKMYCMVQXAQG-JTQLQIEISA-N	297.470	2.798	0	50	CFAA	
CCCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1	5712630	LUEZYPDVMFFBEP-BQYQJAHWSA-N	293.363	2.642	0	50	CFAA	
CCOc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1	13327765	RUWGOPNXONHECJ-UHFFFAOYSA-N	299.326	2.744	0	50	CFAA	
CCOc1ccc(C=O)cc1Cn1nc(C)cc1C	13424675	ZAUQGVAVTOOIQY-UHFFFAOYSA-N	258.321	2.759	0	50	CFAA	
COCc1noc(-c2ccc(N3CCCCCC3)nc2)n1	15071124	IIFMRRIBNIMTFQ-UHFFFAOYSA-N	288.351	2.658	0	50	CFAA	
Cc1ccccc1OC[C@H](O)CN1[C@H](C)CCC[C@H]1C	16487937	NPFMVLLMEBJEBL-BZUAXINKSA-N	277.408	2.998	0	50	CFAA	
O=C(NCc1ccccc1)c1cncc(Br)c1	362430	CTVYYGDKDNYJPO-UHFFFAOYSA-N	291.148	2.774	0	50	CFAA	in-vitro
CC(C)OC(=O)[C@H]1CCN[C@H]1c1ccccc1Cl	4237880	MHTYOLYFVGHNQI-AAEUAGOBSA-N	267.756	2.942	0	50	CFAA	in-vitro
CC[C@@H](Oc1ccccc1OC)C(=O)NC1CCCC1	8050712	JPGZTWHHNUAQNA-CYBMUJFWSA-N	277.364	2.911	0	50	CFAA	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cc(Cl)ccc1O	18246933	NZAXFEBXRNNIOD-AOOOYVTPSA-N	277.707	2.501	0	50	CFAA	
CCc1occc1C(=O)N1CCc2ccccc2[C@H]1C(=O)O	262579602	YSMVJRFOIAAXQU-HNNXBMFYSA-N	299.326	2.666	0	50	CFAA	
Fc1cccc2nc(NCC3(n4cccn4)CC3)oc12	1262708124	RNBXOGNAYPOMTF-UHFFFAOYSA-N	272.283	2.765	0	50	CFAA	
COc1ccc(CN[C@@H]2CCCC[C@@H]2O)c(Cl)c1OC	110823029	OOTZMUBUJFVREM-NEPJUHHUSA-N	299.798	2.750	0	50	CFAA	
Cc1ccccc1N1C(=O)[C@@H]2C[C@@H](C)CCN2C1=O	225455416	HVTBEHSYMAFVBN-GWCFXTLKSA-N	258.321	2.562	0	50	CFAA	
CC(C)[C@](C)(CN)NC(=O)[C@H]1CCCc2ccccc21	127463724	NYDHDMSLCILEPI-RDJZCZTQSA-N	274.408	2.596	0	50	CFAA	
Nc1nc(Cl)cc(N2CCOC3(CCCCCC3)C2)n1	154535945	SLARQHOEXHSJEF-UHFFFAOYSA-N	296.802	2.642	0	50	CFAA	
CC(C)(CCNc1ccnc2cccnc12)C(=O)O	263168521	QTIGNKDYYXNVSD-UHFFFAOYSA-N	259.309	2.543	0	50	CFAA	
CCN(C(=O)C(C)C)[C@H]1CCN(Cc2ccccc2)C1	186325564	HKRCTXDSIXXQAR-INIZCTEOSA-N	274.408	2.765	0	50	CFAA	
COc1ccc2c(c1)CCN(C[C@H]1CCCCO1)C2	661737954	MVLHNOYBJUPEHB-MRXNPFEDSA-N	261.365	2.622	0	50	CFAA	
Cc1ccccc1-c1nc(NC(=O)c2cncc(F)c2)n[nH]1	2100543391	RTDILQHHJRXGQW-UHFFFAOYSA-N	297.293	2.567	0	50	CFAA	
Cc1nc(-c2ccc(CCN=c3ccnc[nH]3)cc2)cs1	2325854793	VJFLNTXZRIOTPA-UHFFFAOYSA-N	296.399	2.985	0	50	CFAA	
COC(=O)[C@H]1[C@H]2C[C@@]1(c1cccc(C(F)(F)F)c1)CO2	2325872397	VXUHIZSVBFLHPG-WZRBSPASSA-N	286.249	2.535	0	50	CFAA	
O=C(NCC[C@@H]1CC[C@@H]2C[C@H]12)N[C@H]1CC[C@H]2CC[C@H]1OC2	896571057	LWMBCEWUAPTHJR-UGYDUONOSA-N	292.423	2.679	0	50	CFAA	
CCCCSCCC(=O)N1CCCC[C@@H]1[C@H](C)N	236764427	CEXBWQTXTRDZOQ-QWHCGFSZSA-N	272.458	2.638	0	50	CFAA	
Cc1ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1	164069	HNKHGSNMOSFCRL-UHFFFAOYSA-N	273.176	2.889	0	50	CFAA	
CN(C)Cc1ccc(O)c(CCc2ccccc2)n1	186301	YIRJSRSICRNWHR-UHFFFAOYSA-N	256.349	2.634	0	50	CFAA	
Cc1ccc(OC[C@H](O)CN2CCCCC2)c(C)c1	240332	XZGLTDWPPLANGO-OAHLLOKOSA-N	263.381	2.529	0	50	CFAA	
CCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1	344572	WRJFHXIIVVSWIV-UHFFFAOYSA-N	279.321	2.782	0	50	CFAA	
COc1cc(I)c(OC)c(C)c1C	400274	ANSFSWBTSTURGS-UHFFFAOYSA-N	292.116	2.925	0	50	CFAA	
CC(C)(C)[C@]1(C)O[C@@](O)(C(Cl)(Cl)Cl)CC1=O	447571	SJSIIHVRYUXQIQ-RKDXNWHRSA-N	289.586	2.839	0	50	CFAA	
O=C(Cc1ccc(Cl)cc1)NC(=S)NC1CCCC1	462757	QERISUFSONWKTP-UHFFFAOYSA-N	296.823	2.816	0	50	CFAA	
c1ccc(CN2CCC(N3CCSCC3)CC2)cc1	757645	YHCPVRDCRGOBDE-UHFFFAOYSA-N	276.449	2.700	0	50	CFAA	
Cc1ccc(NC(=S)N2CCCC[C@H]2CO)cc1C	2434157	CVFNOHMLDRZWSE-AWEZNQCLSA-N	278.421	2.847	0	50	CFAA	
C[C@H]1CCCN(CCOCCOc2ccccc2F)C1	2822920	XBXOBEOHVSQKGU-AWEZNQCLSA-N	281.371	2.953	0	50	CFAA	
Cc1ccccc1NC(=O)C(=O)N[C@@H](C)c1ccccc1	2993425	BVHWYPDUWHOWKS-ZDUSSCGKSA-N	282.343	2.811	0	50	CFAA	
CCCn1[nH]c(=NC(=O)c2ccc3c(c2)CCCO3)cc1C	2356163708	OFELMHBGBJCVKA-UHFFFAOYSA-N	299.374	2.601	0	50	CFAA	
Cc1cn(-c2ccc(Br)cc2)nc1O	4282346	MASVYRJFLZAGNC-UHFFFAOYSA-N	253.099	2.649	0	50	CFAA	aggregator
COc1cc(S(=O)(=O)Nc2cccnc2)c(C)cc1C	4970407	AGDXKMWKWTUZRD-UHFFFAOYSA-N	292.360	2.508	0	50	CFAA	
CCS(=O)(=O)Nc1ccc(Br)cc1C	6706586	OHGWOAMIECCFHE-UHFFFAOYSA-N	278.171	2.519	0	50	CFAA	
COCCOc1ccc(C(=O)n2cnc3ccccc32)cc1	8723077	WYXUVRAYVBTAAU-UHFFFAOYSA-N	296.326	2.750	0	50	CFAA	
Cc1cc(C)cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1	101700688	RTTLUHIUZQOUBN-OKILXGFUSA-N	255.317	2.759	0	50	CFAA	
O=C(O)c1ccc2nc(-c3cccc(F)c3O)[nH]c2c1	55245404	UXHOLTBCSLXPBK-UHFFFAOYSA-N	272.235	2.773	0	50	CFAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	102662722	NKIFEPSAPKQSQM-OXJKWZBOSA-N	277.339	2.898	0	50	CFAA	
C[C@H]1CCNCC[C@@H]1CNC(=O)OCc1ccccc1	110916029	NMZLKIGYIWOAFQ-DZGCQCFKSA-N	276.380	2.549	0	50	CFAA	
CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc(F)cc2F)C1	62869542	UJEFKGYFKHFTDB-OAHLLOKOSA-N	297.301	2.682	0	50	CFAA	
Cc1cc(C)n(C[C@@H]2CCCN2C[C@H]2CCCCO2)n1	247948425	XLPWOSSELCAHRP-JKSUJKDBSA-N	277.412	2.533	0	50	CFAA	
CCS[C@@H]1CCC[C@@H]1NC(=O)CC[C@H]1CCCO1	252672358	PZGNUQSSCAWKTB-FRRDWIJNSA-N	271.426	2.736	0	50	CFAA	
COc1ccc(C(=O)N2CCOc3ccccc32)c(OC)c1	20541431	HBBCMQHJIODCNH-UHFFFAOYSA-N	299.326	2.743	0	50	CFAA	
Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCCCC1	1019107	GECNDPHTALSUBH-UHFFFAOYSA-N	289.301	2.892	0	50	CFAA	
O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3	1081424	LLSRPENMALNOFW-UHFFFAOYSA-N	281.355	2.981	0	50	CFAA	biogenic,in-vitro
CC(C)n1cc(NC(=O)c2c(F)cccc2F)cn1	1432992	TWGLJRHBBAPVLR-UHFFFAOYSA-N	265.263	2.995	0	50	CFAA	
C[C@@H]1CNC[C@H]1C(=O)NCc1ccc(-c2ccccc2)cc1	449206692	BBJKJUKVFGZAHO-RDTXWAMCSA-N	294.398	2.825	0	50	CFAA	
CC[C@H](CC(N)=O)Nc1ccc(C(F)(F)F)cc1	34017936	RZSARXINBOJSRD-SECBINFHSA-N	260.259	2.771	0	50	CFAA	in-vitro
CN1C[C@@]2(CCCN(c3ccnc4ccccc34)C2)OC1=O	72453825	NQBCCQBTHGUAHB-QGZVFWFLSA-N	297.358	2.656	0	50	CFAA	
C[C@H](NC(=O)N1C[C@@H]2CCCC[C@H]2C1)c1ccn(C)c1	252669414	HLHVCJUXABDEGE-QEJZJMRPSA-N	275.396	2.918	0	50	CFAA	
Cc1cccc(NC[C@H]2CCN(c3ncc(C)c(C)n3)C2)n1	253417141	ZRYQWJTXISHIDB-OAHLLOKOSA-N	297.406	2.735	0	50	CFAA	
Cc1ccc2c(=O)n(CC[C@H]3CCCCO3)cnc2c1	32547709	ISLWDCOMCCFAPF-CYBMUJFWSA-N	272.348	2.664	0	50	CFAA	
O=C(O)C1(COc2cccc(Br)c2)CC1	218739040	PNQBJIDLKTVTLQ-UHFFFAOYSA-N	271.110	2.693	0	50	CFAA	
Cc1cccc(C[C@@H](C)n2cnc3sccc3c2=O)n1	32582185	SVMCULIWMJQNHK-LLVKDONJSA-N	285.372	2.965	0	50	CFAA	
CC[C@@H](CO)NC(=O)CCCc1ccc(Cl)cc1	75242741	UYSLTQGXOLXOPB-ZDUSSCGKSA-N	269.772	2.550	0	50	CFAA	
O=C(Cc1cccc(F)c1F)N1CC(c2ccncc2)C1	72166180	DNCXBPDKADCPPG-UHFFFAOYSA-N	288.297	2.528	0	50	CFAA	
CNC[C@@H]1CCCN(C(=O)/C=C(\C)c2ccc(F)cc2)C1	178339106	VSDBKUJTSXBLAK-UELRPHRMSA-N	290.382	2.687	0	50	CFAA	
O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2)C12CCCCC2	334162475	UYRKRRJEQQAEPF-AWEZNQCLSA-N	287.359	2.823	0	50	CFAA	
Cn1ncnc1CO[C@@H](c1ccccc1)C(F)(F)F	91381997	FQVIEKAALNAIBZ-NSHDSACASA-N	271.242	2.635	0	50	CFAA	
COc1ccc(F)c(F)c1CN1CC[C@](C)(O)[C@H](C)C1	92076842	ILNCOTBFXLKFMR-BMIGLBTASA-N	285.334	2.566	0	50	CFAA	
O=c1c2ccccc2sn1Cc1nnc(-c2ccco2)o1	95370193	BQYBQOPGWCNYHP-UHFFFAOYSA-N	299.311	2.754	0	50	CFAA	
CCN(CCCCO)Cc1cc(O)c2cc(F)ccc2n1	91807960	COBFJIKMWCTPNV-UHFFFAOYSA-N	292.354	2.674	0	50	CFAA	
c1ccc2cc(-c3nc([C@H]4CCOC4)no3)ncc2c1	96150948	LYVQIXQSEUPAQO-LBPRGKRZSA-N	267.288	2.789	0	50	CFAA	
CCOc1ccccc1CCNc1nnc(CC)o1	95387149	KPUOLUTYMALBJU-UHFFFAOYSA-N	261.325	2.685	0	50	CFAA	
O=C(NC[C@H]1COc2ccccc2C1)c1cccn1C1CC1	91645672	HZNDQOMMCFPYNF-ZDUSSCGKSA-N	296.370	2.804	0	50	CFAA	
COc1ccc(O)cc1-c1cn(CCSC(C)C)nn1	91321144	VKWPKEHVFKKDGV-UHFFFAOYSA-N	293.392	2.801	0	50	CFAA	
Cc1ccc(F)cc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	140049491	VPTSPCQPEXENCW-TXFQPVFDSA-N	291.322	2.820	0	50	CFAA	
COC(=O)NCCCCCN1[C@@H](C)CCC[C@@H]1C	96027361	TYEXSNSCDAMGCR-STQMWFEESA-N	256.390	2.776	0	50	CFAA	
O=C(c1cn2ccsc2n1)N1CCC[C@@H]1c1cccnc1	92061692	IYMKLSGNAWADOR-CYBMUJFWSA-N	298.371	2.768	0	50	CFAA	
COc1ccc2cc(-c3n[nH]c(SC)n3)[nH]c2c1	96165762	DFEMDWHGIWRUMU-UHFFFAOYSA-N	260.322	2.684	0	50	CFAA	
CCCN(Cc1cscn1)[C@@H]1CCCC[C@H]1O	244874582	XDQMLDQDARLEKD-CHWSQXEVSA-N	254.399	2.659	0	50	CFAA	
CN(C)CCc1ccc(-c2cccc3c2OCC(=O)N3)cc1	864540235	DPDIFRRVBINKBH-UHFFFAOYSA-N	296.370	2.789	0	50	CFAA	
C[C@H]1CCCc2ccccc2[C@H]1NC(=O)c1cn[nH]c1	185025467	JLRCCMQERGZSDL-NHYWBVRUSA-N	269.348	2.853	0	50	CFAA	
C[C@]1(NCc2sccc2Br)CCOC1	165012921	LJDDVDXMJGAGGT-JTQLQIEISA-N	276.199	2.779	0	50	CFAA	
O=C(O)c1ccc(-c2n[nH]c(C3CCCC3)n2)s1	534645355	NYCWZSWFZNRCMH-UHFFFAOYSA-N	263.322	2.889	0	50	CFAA	
Cn1cc(Cn2ccnc2-c2ccc3cc[nH]c3c2)cn1	1940193466	UZNLHHPEEJCEMT-UHFFFAOYSA-N	277.331	2.813	0	50	CFAA	
C[C@H]1Cc2cc(NC(=O)CCc3cccnc3)ccc2O1	828059995	QZGZOSBQYXYEPY-LBPRGKRZSA-N	282.343	2.976	0	50	CFAA	
COc1ccc([C@@H](C)Nc2nnc(C)c(C)n2)c(OC)c1	1875275946	SLUKTKQQNFNTKW-LLVKDONJSA-N	288.351	2.679	0	50	CFAA	
CC(C)(C)OC(=O)N1CCCC[C@H]1C[C@@H]1C[C@H]1C(=O)O	1875295742	PLIUVOPTIDAPEH-GRYCIOLGSA-N	283.368	2.887	0	50	CFAA	
FC1(F)CNc2ccc(Br)cc2O1	1875349870	QQONBYJVQVWPIY-UHFFFAOYSA-N	250.042	2.846	0	50	CFAA	
Cc1cc([C@H]2CCCN2CCCn2ccnc2C)on1	244884343	YKNBEWZRBFAGNG-CQSZACIVSA-N	274.368	2.715	0	50	CFAA	
CCCn1cc(CNc2nc3cc(F)ccc3n2C)cn1	170596659	UCWRDFXIOMGIRI-UHFFFAOYSA-N	287.342	2.931	0	50	CFAA	
CC(C)(C)[C@@H]1CCC[C@H](NC(=O)c2nccnc2N)CC1	170602504	YEUVSRZEHHAUKU-NEPJUHHUSA-N	290.411	2.784	0	50	CFAA	
CCCC[C@@H](C)C(=O)Nc1ccc(O[C@H]2CC(=O)N2)cc1	408520741	VGWCKKMMFWAJHS-ABAIWWIYSA-N	290.363	2.676	0	50	CFAA	
C[C@H](SCc1ccccc1Cl)C(=O)N1CCNC1=O	188495621	XPZQNSPTJKCNHX-VIFPVBQESA-N	298.795	2.514	0	50	CFAA	
Oc1nc(-c2ccc(F)cn2)nc2ccc(F)cc12	558457953	GNWCHIROPOOSCZ-UHFFFAOYSA-N	259.215	2.676	0	50	CFAA	
C[C@H](NC[C@H]1CCC[C@@H]1O)c1cc2cnccc2o1	657892844	NULIVVZAZKQEHK-LOWVWBTDSA-N	260.337	2.639	0	50	CFAA	
O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O	25156	YFHVCODMDZNZEA-PCUGXKRQSA-N	295.338	2.512	0	50	CFAA	
CSCCC(=O)Nc1cc(C)nn1[C@@H](C)C1CC1	1529100778	ZJUNREASRJMWNH-JTQLQIEISA-N	267.398	2.854	0	50	CFAA	
CCOC(=O)c1cnc2cc(C(F)(F)F)ccn12	206127929	XIICEPYUKGVRMS-UHFFFAOYSA-N	258.199	2.530	0	50	CFAA	in-vitro
COc1ccccc1CNC1Cc2ccccc2C1	23282824	LYSAOPJZPTYNQY-UHFFFAOYSA-N	253.345	2.952	0	50	CFAA	
CC(C)N1C[C@H](CN(C)Cc2ccccc2)CCC1=O	1772818231	APDGHEIFVZLCFC-INIZCTEOSA-N	274.408	2.765	0	50	CFAA	
CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1	12928825	VXKAFCGUFOHJDK-UHFFFAOYSA-N	274.345	2.702	0	50	CFAA	
CCc1c(C(=O)NC[C@@H]2CCCO2)csc1C	13331169	WJSLWUVYQUTHQT-JTQLQIEISA-N	253.367	2.528	0	50	CFAA	
CC[C@@H](C)NS(=O)(=O)Cc1ccccc1Cl	16578616	WYEUKSUYGXFEDZ-SECBINFHSA-N	261.774	2.558	0	50	CFAA	
CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1	19891833	LWRBVKNFOYUCNP-UHFFFAOYSA-N	279.405	2.702	0	50	CFAA	in-vitro
CC[C@H](NC(=O)CCc1cccnc1)c1ccncc1	158321410	KMODITLZGMUASR-HNNXBMFYSA-N	269.348	2.677	0	50	CFAA	
O=[S@@](O)c1ccc(Br)c(Cl)c1	202255866	WTJNWPDPDKVJAC-UHFFFAOYSA-N	255.520	2.683	0	50	CFAA	
O=C(c1ccc(-c2cc[nH]n2)cc1)N1C[C@@H]2CCC[C@@H]21	1857692567	KSVWWZMWCNASPT-ZFWWWQNUSA-N	267.332	2.701	0	50	CFAA	
C[C@H](C(=O)N1CCC[C@H]1CO)c1ccc2ccccc2c1	133303818	DMOVXRKYZMNEPQ-GUYCJALGSA-N	283.371	2.927	0	50	CFAA	
COc1cccc(CN2CC[C@H](c3nc(C)no3)C2)c1F	671488940	QWCHCZRWVLNVRQ-LBPRGKRZSA-N	291.326	2.515	0	50	CFAA	
O=C(c1cc(Cl)ccc1F)N1CCC[C@@H]1C1(O)CC1	1772812342	GCABWSMDVFYUBI-GFCCVEGCSA-N	283.730	2.609	0	50	CFAA	
Cc1noc(C)c1[C@@H](C)C(=O)Nc1nccnc1C1CC1	906418683	WARNVONVKVMVLX-MRVPVSSYSA-N	286.335	2.701	0	50	CFAA	
COc1ccc(CN2CCOC[C@H]2C(F)(F)F)cc1C	930120547	GICUAFHLALDVMU-ZDUSSCGKSA-N	289.297	2.767	0	50	CFAA	
Cc1c(C(=O)O)sc2ncnc(NCc3ccco3)c12	21651046	LHBMHPFCEBNBLY-UHFFFAOYSA-N	289.316	2.903	0	50	CFAA	
CCOc1ccc(NC(=O)CN2CCC[C@H](C)C2)cc1	6742348	BYCANJZNVQQBMF-ZDUSSCGKSA-N	276.380	2.756	0	50	CFAA	
CC(C)n1cccc1C(=O)N1CC[C@H](O)CC(C)(C)C1	296810102	FKDVBQLZEAHVOW-ZDUSSCGKSA-N	278.396	2.692	0	50	CFAA	
Cc1cc(C(F)(F)F)nc(=NCc2ccccc2F)[nH]1	408513955	ZPBTZIJWUFDZEB-UHFFFAOYSA-N	285.244	2.977	0	50	CFAA	
COC(=O)c1c(C)sc(C)c1I	334291	MXYCBHVUPFKWMY-UHFFFAOYSA-N	296.129	2.756	0	50	CFAA	
C[C@@H](O)c1ccc(N2Cc3ccccc3C2=O)cc1	358611	IWNMUHONWMTBEV-LLVKDONJSA-N	253.301	2.900	0	50	CFAA	
CCn1c(C)[n+](CCO)c2cc(Cl)c(Cl)cc21	370115	DDZDVJSHCBEVFX-UHFFFAOYSA-N	274.171	2.556	0	50	CFAA	
O=C(O)c1ccccc1Cn1c(=O)sc2ccccc21	389884	YSJXRRPDDOZMAS-UHFFFAOYSA-N	285.324	2.810	0	50	CFAA	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H]1c1ccccc1	433915	QAEXEQRCFCBJSZ-LSDHHAIUSA-N	295.338	2.835	0	50	CFAA	
CCOC(=O)COc1ccc(C)cc1-c1ccno1	482019	IROXPJHIHJFMKG-UHFFFAOYSA-N	261.277	2.592	0	50	CFAA	
COc1ccc(Cl)cc1NC(=O)n1cc(C)cn1	612121	GFEXXIZZMCJYMB-UHFFFAOYSA-N	265.700	2.934	0	50	CFAA	
C[C@@H](CNC(=O)c1ccc(C(C)(C)C)cc1)CN(C)C	2824286	BIPFMLQJRQXMPR-ZDUSSCGKSA-N	276.424	2.912	0	50	CFAA	
COC(=O)c1ccsc1NC(=O)Cc1ccccc1	4275690	IBHPNBOUSRDYIR-UHFFFAOYSA-N	275.329	2.716	0	50	CFAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NC2CCCCC2)C1	4651511	HJVULJCNZIKRHJ-UONOGXRCSA-N	279.380	2.883	0	50	CFAA	
Cc1cccc([C@@H]2N=C(N)Nc3nc4ccccc4n32)c1	4741631	WFAMZPJWXIREJC-CQSZACIVSA-N	277.331	2.632	0	50	CFAA	
COc1cccc(NC(=O)Cc2csc(C)n2)c1	6667406	VKKXYEZBDVHWND-UHFFFAOYSA-N	262.334	2.641	0	50	CFAA	
CCn1c(SCC(=O)OC)nnc1-c1csc(C)c1	6699708	CXEXAWCXHOMPQF-UHFFFAOYSA-N	297.405	2.600	0	50	CFAA	
CC(C)(C)CC(C)(C)NCc1ccccc1OCC(N)=O	6702544	OOADUBGZFBYLBN-UHFFFAOYSA-N	292.423	2.855	0	50	CFAA	
Cc1ccc(F)c(NS(=O)(=O)c2cccs2)c1	6741627	LJVMPDKGSGATRR-UHFFFAOYSA-N	271.338	2.996	0	50	CFAA	
C[C@]1(NCc2ccccc2)CC(=O)N(c2ccccc2)O1	55440369	INPWCGXJHDVGFO-QGZVFWFLSA-N	282.343	2.861	0	50	CFAA	
CCc1nc(C(=O)Nc2cccnc2OC(C)C)co1	346035140	HHWWVSJUVMMUKG-UHFFFAOYSA-N	275.308	2.672	0	50	CFAA	
OCC1CCN([C@@H]2CCCN(CC3CCCCC3)C2)CC1	23374318	IEHJVCCTRSSOHP-GOSISDBHSA-N	294.483	2.735	0	50	CFAA	
CCc1cnc(C)nc1N[C@@H](CC)c1cnn(C)c1	65406098	WBBMDGURSKGCAR-ZDUSSCGKSA-N	259.357	2.644	0	50	CFAA	
C[C@H](O)c1ccc(-n2nc(C(=O)O)c3ccccc32)cc1	67842504	GXXQYBKZVIZVME-JTQLQIEISA-N	282.299	2.777	0	50	CFAA	
CN(C)Cc1ccc([C@@H]2CCCN2Cc2ncc[nH]2)cc1	65526637	JKSVUUJMFWHEIG-INIZCTEOSA-N	284.407	2.808	0	50	CFAA	
CC1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1	45258	BIXTXZXWPUQSJC-HWKANZROSA-N	273.332	2.687	0	50	CFAA	biogenic
CS(=O)(=O)NCCC(c1ccccc1)c1ccccc1	474075	DTWZBHRZXCWDPL-UHFFFAOYSA-N	289.400	2.758	0	50	CFAA	
O=C(Cc1ccccc1F)Nc1cnc2n1CCCC2	67894760	VOHSAXQXZAOINS-UHFFFAOYSA-N	273.311	2.540	0	50	CFAA	
CCOC1=C(C)N(C)C(=O)N[C@H]1c1cccc(OC)c1	2796096	CZXDKLUBWSXWKM-ZDUSSCGKSA-N	276.336	2.659	0	50	CFAA	
O=C(CCc1ccc(F)cc1)NCC[C@@H]1CCCCO1	181590918	FWGVWQFENDTNEN-HNNXBMFYSA-N	279.355	2.834	0	50	CFAA	
CN(C)CC(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1	71745537	ANFWZRLTFJLDIU-OAHLLOKOSA-N	292.398	2.559	0	50	CFAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cnn(C(C)C)c2)no1	77471360	HXDVILJVROIENR-AWEZNQCLSA-N	288.351	2.738	0	50	CFAA	
O=C(N[C@H]1CCCC[C@@H]1C(=O)O)OCc1ccccc1	39240238	RPJMLWMATNCSIS-STQMWFEESA-N	277.320	2.556	0	50	CFAA	
Cc1nn(C)c2c1[C@H](c1ccccc1OC(C)C)CC(=O)N2	72119125	RQZUNXSSGPBCSO-ZDUSSCGKSA-N	299.374	2.990	0	50	CFAA	
CC(C)C[C@@H](N)C(=O)N(C)Cc1cccc2cnccc12	71746745	NALLVUKGZLAKKO-MRXNPFEDSA-N	285.391	2.567	0	50	CFAA	
CC(C)c1nccn1[C@@H]1CCCN(Cc2cc[nH]c(=N)c2)C1	365851473	DRBRPEDKQBOPQX-OAHLLOKOSA-N	299.422	2.651	0	50	CFAA	
Cc1c(NC(=O)[C@@H]2C[C@@H]2C(=O)O)sc2c1CCCC2	262470039	ZQEMSGDSAYWTAU-ZJUUUORDSA-N	279.361	2.595	0	50	CFAA	
O=C(O)CCCN1CCSC2(CCCCC2)C1	176928872	GAAJKYNXJSKLCN-UHFFFAOYSA-N	257.399	2.603	0	50	CFAA	
CCCc1cc(NC[C@@H](CCC)N(C)C)n2nccc2n1	72174274	JKMLBBKQDLHFAD-CQSZACIVSA-N	289.427	2.824	0	50	CFAA	
Cc1c(NC(=O)Nc2ccccc2)cccc1C(N)=O	45762857	CLENXHWUFIODMG-UHFFFAOYSA-N	269.304	2.738	0	50	CFAA	
Cc1c(C(=O)N(C)Cc2cnccn2)[nH]c2ccc(F)cc12	426387668	LUXINLJTGHXHJU-UHFFFAOYSA-N	298.321	2.678	0	50	CFAA	
CSCc1noc(C2CCN(C(C)C)CC2)n1	96153731	PGSSJBMIFMBALU-UHFFFAOYSA-N	255.387	2.520	0	50	CFAA	
CC(C)[C@@H](C)NC(=O)N1CC(Oc2ccc(F)cc2)C1	426698260	NIHMPHBGBZUUMY-LLVKDONJSA-N	280.343	2.643	0	50	CFAA	
NCCOc1ccc(C[C@@H]2COc3ccccc3C2)cc1	91289277	UTOSNTLKAYIWSV-HNNXBMFYSA-N	283.371	2.818	0	50	CFAA	
CN1CCCCC[C@@H]1C(=O)NCc1c(F)cccc1Cl	91587367	WANZKZDQFCENDI-CQSZACIVSA-N	298.789	2.970	0	50	CFAA	
CC(C)(C)OC(=O)NCCNCc1ccc(Cl)cc1	95698514	LVNZSMOJVQTZDJ-UHFFFAOYSA-N	284.787	2.954	0	50	CFAA	
Oc1cccc2sc(I)nc12	238727046	WDWRPEHSVILXGD-UHFFFAOYSA-N	277.086	2.607	0	50	CFAA	
CCNC(=O)c1cccc(-c2cccc(CC(=O)OC)c2)c1	97757061	RWAUWFCLQURHEJ-UHFFFAOYSA-N	297.354	2.819	0	50	CFAA	
c1ccc2[nH]c(-c3nc(C4CCOCC4)n[nH]3)cc2c1	97394140	CASGLGXCMYJTRN-UHFFFAOYSA-N	268.320	2.847	0	50	CFAA	
Cc1cccc(CC2(NC(=O)[C@H](C)OC(C)C)CC2)c1	97346738	FGPAHSXEVSQHKG-AWEZNQCLSA-N	275.392	3.000	0	50	CFAA	
COC[C@H](NC(=O)c1cccn1C1CC1)c1ccco1	182269769	KLRJFAJSPTXYIK-LBPRGKRZSA-N	274.320	2.534	0	50	CFAA	
CCc1cc(N(C)CCOc2cccc(OC)c2)ncn1	95386755	GGEVSQJFNZFOFF-UHFFFAOYSA-N	287.363	2.563	0	50	CFAA	
C[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@]1(O)C1CC1	91390892	YVPHPKDMIJEDDI-KDOFPFPSSA-N	287.403	2.629	0	50	CFAA	
Cc1ccc([C@H]2CCN(c3ncnc4n[nH]cc34)C2)cc1	543204769	NXFXUVSNFWXEGT-ZDUSSCGKSA-N	279.347	2.655	0	50	CFAA	
O=C(CCCn1cccc1)Nc1ccc2nc[nH]c2c1	352640449	LXOMOEYYLIHEMQ-UHFFFAOYSA-N	268.320	2.783	0	50	CFAA	
CN(C(=O)OC(C)(C)C)c1cc(O)cnc1Cl	261493986	NIRHLNHLKTXGMQ-UHFFFAOYSA-N	258.705	2.812	0	50	CFAA	
CCOC(=O)c1ccnc(Cl)c1C(F)(F)F	390438830	LSUBMRFRZDJVGX-UHFFFAOYSA-N	253.607	2.931	0	50	CFAA	
COc1ncc(CN(C)Cc2csc(C(C)C)n2)cn1	824851731	AKGXCOBVELWAHW-UHFFFAOYSA-N	292.408	2.697	0	50	CFAA	
C[C@@]1(CNCc2cn(C3CC3)cn2)CCO[C@@H]1C1CC1	865531446	WTGQDNNLVKYUDD-CVEARBPZSA-N	275.396	2.513	0	50	CFAA	
c1ccc(N2CC[C@H](NCc3cc(C4CC4)n[nH]3)C2)cc1	584895971	BQTMPDKRISPBIZ-AWEZNQCLSA-N	282.391	2.656	0	50	CFAA	
c1ccc([C@@H]2CN(c3cnc4ccccc4n3)CCN2)cc1	1157760534	URBYBOLMAOTHCL-KRWDZBQOSA-N	290.370	2.781	0	50	CFAA	
FC(F)(Oc1ccccc1)c1nnc2n1CCCC2	952993595	ZTRBMMQMYYXWJF-UHFFFAOYSA-N	265.263	2.743	0	50	CFAA	
Fc1ccc(Cl)cc1OC[C@H]1C[N@]1CC1CC1	1875378720	JINAORABVKWDEB-BZNIZROVSA-N	255.720	2.952	0	50	CFAA	
C=CC(=O)N(C)[C@H](C)c1nc2ccc(Cl)cc2[nH]1	1875375246	WHYVNQXNIPRWSQ-MRVPVSSYSA-N	263.728	2.922	0	50	CFAA	
O=C(Nc1cccc(-c2cnc[nH]2)c1)c1ccc[nH]1	952985540	FMAHTACJCBXTHW-UHFFFAOYSA-N	252.277	2.657	0	50	CFAA	
CC(C)(C)OC(=O)N1CCc2ccc(C(=O)O)c(F)c2C1	1772718219	YBAKTUHUWNKZDS-UHFFFAOYSA-N	295.310	2.817	0	50	CFAA	
Cn1ccc(-c2nc(CN3CC[C@H]3C3CC3)cs2)n1	894687311	BNLBHFZSHVFAKT-ZDUSSCGKSA-N	274.393	2.528	0	50	CFAA	
O=C(O)[C@H]1CCCCN1C(=O)[C@H]1CCCc2sccc21	168246086	COQFTKDMYWAZDY-NWDGAFQWSA-N	293.388	2.634	0	50	CFAA	
N[C@@H](CCC(=O)N1CCOc2ccccc21)c1ccccc1	169978911	UYYNEIXJEYWEQO-HNNXBMFYSA-N	296.370	2.892	0	50	CFAA	
CN(C)c1cccc(CNc2ccc(C(F)(F)F)nn2)n1	170059272	ORFSOETYAITZBJ-UHFFFAOYSA-N	297.284	2.569	0	50	CFAA	
C[C@@H](CN(C(=O)c1coc2ccccc12)C1CC1)C(=O)O	170067831	QLSFHPVNJQASSQ-JTQLQIEISA-N	287.315	2.758	0	50	CFAA	
O=C(Nc1ccc(O)cc1)Nc1cccc(-n2ccnn2)c1	170600077	DOAOWMWXCKRORB-UHFFFAOYSA-N	295.302	2.617	0	50	CFAA	
Cc1ccsc1[C@H](C)NCC[C@@H](C)[S@](C)=O	221339476	RQXJMLJYZDTQFO-GDLVEWKHSA-N	259.440	2.864	0	50	CFAA	
Cc1cccc2c(NCCN3CCCOCC3)ccnc12	188490413	BUYUPYTZGSKBPH-UHFFFAOYSA-N	285.391	2.677	0	50	CFAA	
CO[C@H]1CC[C@H](NC2CCN(C3CCCCC3)CC2)C1	188806674	WVLNUFGPFOQVIA-RDJZCZTQSA-N	280.456	2.941	0	50	CFAA	
O=C(Nc1ccc(O)cc1F)c1nn[nH]c1-c1ccccc1	194227206	MRQRQHTVJQKIKR-UHFFFAOYSA-N	298.277	2.569	0	50	CFAA	
CC(C)O[C@@H]1CCN(C(=O)c2ccc(N(C)C)cc2F)C1	572765671	ACTDEJRDSWQPBG-CYBMUJFWSA-N	294.370	2.531	0	50	CFAA	
O=C1CC[C@]2(C(=O)O)CCC=C2N1Cc1ccccc1	575444738	HFCXFTOAJMVCEB-MRXNPFEDSA-N	271.316	2.558	0	50	CFAA	
C[C@H]1CCCCN1C(=O)[C@@H]1OCC[C@@H]1c1ccccc1	665167503	QJYWXVXEKADDDM-NUEKZKHPSA-N	273.376	2.960	0	50	CFAA	
c1ccc2[nH]c([C@H]3CCCN(CCn4ccnc4)C3)nc2c1	1253880615	UGVDPJUUSPWHCU-AWEZNQCLSA-N	295.390	2.639	0	50	CFAA	
CCc1c(C)noc1NC(=O)c1ccncc1Cl	1506413727	LUTVIRSUECEFGY-UHFFFAOYSA-N	265.700	2.846	0	50	CFAA	
Cc1cc(C(=O)N2C[C@@H]3CC[C@H]2CN(C)C3)ccc1Cl	222444608	GDBAYCLVLWMUII-OCCSQVGLSA-N	292.810	2.815	0	50	CFAA	
COC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccccc1	475758	VRDFRSIXWYLYMS-PTNGSMBKSA-N	299.301	2.770	0	50	CFAA	
Cc1ccc(C)c(OC[C@@H](O)CN2CCC(C)CC2)c1	5073619	HYWGFGADEKRAEB-INIZCTEOSA-N	277.408	2.775	0	50	CFAA	
COc1ccc2cc(S(=O)(=O)NC(C)C)ccc2c1	11614113	XUEQAEWVSJZQKN-UHFFFAOYSA-N	279.361	2.535	0	50	CFAA	
CC(C)NC(=O)[C@@H](Cc1ccccc1)n1cccc1	12138153	MRGQHLAYWKSEAT-OAHLLOKOSA-N	256.349	2.797	0	50	CFAA	
C/C=C(\C)CN[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1	12470466	RYEBLKYZVGGGER-JUNHHFQASA-N	290.382	2.525	0	50	CFAA	
CCNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	13631458	HQGKDYNIVNXEFP-UHFFFAOYSA-N	289.379	2.891	0	50	CFAA	
CCCC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1	14836701	SVYTVBASUKYBGJ-UHFFFAOYSA-N	262.353	2.954	0	50	CFAA	
CCOC(=O)N1CCc2c(-c3ccccc3)nn(C)c2CC1	1857701507	LZRMQBPRZYDNLN-UHFFFAOYSA-N	299.374	2.644	0	50	CFAA	
Cc1cnc(Cn2ccnc2-c2coc(C(C)C)n2)cn1	1857704923	LGBBTDXPEMCMDW-UHFFFAOYSA-N	283.335	2.808	0	50	CFAA	
CC(C)[C@@H](N)C(O)(c1ccccc1)c1ccccc1	84967	LNQVZZGGOZBOQS-MRXNPFEDSA-N	255.361	2.906	0	50	CFAA	biogenic,in-vitro
CC(C)(CN[C@@H]1C[C@@H](c2ccccc2)C1(C)C)C(N)=O	123684157	GUZJPRLXYBUSRJ-UONOGXRCSA-N	274.408	2.670	0	50	CFAA	
CCCc1occc1C(=O)NCc1ccc(C(=O)O)cc1	263217077	XUGHDEUWPLSUAP-UHFFFAOYSA-N	287.315	2.860	0	50	CFAA	
COc1cccc(C(=O)CN2C=CC=CC2=CN=O)c1	1857622244	SXLGBZNCSAYTRL-UHFFFAOYSA-N	270.288	2.871	0	50	CFAA	
COc1ccccc1CONC(=N)c1ccccc1	835544137	DJOZTDVCACWCSQ-UHFFFAOYSA-N	256.305	2.742	0	50	CFAA	
C[C@H]1Cc2ccccc2CN1C(=O)c1cccc(N)c1	178604973	NYEHNVULQYJEIU-LBPRGKRZSA-N	266.344	2.856	0	50	CFAA	
N[C@H]1CCCCN(C(=O)c2scc3c2CCCC3)C1	82098336	IJQYVBJPRXPEKN-LBPRGKRZSA-N	278.421	2.580	0	50	CFAA	
O[C@@H](Cc1ccc2ccccc2c1)Cn1cccn1	360686685	ZHJYVWAPHVKXMJ-INIZCTEOSA-N	252.317	2.640	0	50	CFAA	
C[C@@H]1CN(C2CC2)CCN1Cc1nc2c(s1)CCCC2	2099169828	DKWVHLILZNWSRY-GFCCVEGCSA-N	291.464	2.690	0	50	CFAA	
c1cc(C2CC2)cc(-c2n[nH]c([C@H]3CCCO3)n2)n1	2325770744	LMXAXLXKAZZMFR-GFCCVEGCSA-N	256.309	2.596	0	50	CFAA