smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NC(=O)C1CCN(C[C@H](O)COc2ccc(-c3csnn3)cc2)CC1	4324902	IQONTMOWYWNGJH-AWEZNQCLSA-N	362.455	1.142	0	30	FDAC	
NC(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1	29558704	NXYUHGHVYVPGKX-UHFFFAOYSA-N	368.441	1.723	0	30	FDAC	
COC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2SC1(C)C	5762658	WCUKSITUCKMDKL-MHTLYPKNSA-N	373.066	1.708	0	30	FDAC	
CC(C)(C)OC(=O)NCCNC(=O)CCNC(=O)OCc1ccccc1	205102877	XIXMQVGBADCNRD-UHFFFAOYSA-N	365.430	1.944	0	30	FDAC	
CCc1ccc(S(=O)(=O)NC[C@@H](O)COc2ccc(OC)cc2)cc1	1032846	HMDQOVRQIRUHJA-OAHLLOKOSA-N	365.451	1.976	0	30	FDAC	
CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)CCCC(=O)O)c1	4307549	HXRQTPORLOCUND-UHFFFAOYSA-N	364.398	1.893	0	30	FDAC	
COC(=O)c1c(C)ccc(C(C)C)c1OC[C@H](O)CN1CCOCC1	31982924	XMGWVESVLPTSKA-OAHLLOKOSA-N	351.443	1.977	0	30	FDAC	
Nc1nc(N2CCCC2)ncc1S(=O)(=O)c1ccc(C(F)(F)F)cn1	1038492	CEDVYBJQBHUSBL-UHFFFAOYSA-N	373.360	1.906	0	30	FDAC	
CCOC(=O)CC(C)=NNC(=O)C(C#N)=NNc1ccccc1[N+](=O)[O-]	254863115	HXZVUZMZIKXWEK-UHFFFAOYSA-N	360.330	1.332	0	30	FDAC	
O=S(=O)(Oc1ccccc1N1CCOCC1)c1cccc2nonc12	4332753	BMCGKMXLQXEXII-UHFFFAOYSA-N	361.379	1.827	0	30	FDAC	
O=C(O)[C@H]1CC[C@@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	4324288	PCSHFVUGVKNMAP-RYUDHWBXSA-N	357.332	1.860	0	30	FDAC	
CO[C@@H]1C(=O)C[C@]23CCN(C)[C@@]24C[C@@H](O[C@]14OC)c1cc2c(cc13)OCO2	101678242	QJDYNQYLCIPODD-SWBPCFCJSA-N	373.405	1.533	0	30	FDAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	4128414	QOKXXIQSHLLVPF-PNVOZDDCSA-N	366.366	1.335	0	30	FDAC	
O[C@@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccccc1	4299438	PZHCGJOSUKUWJI-LBPRGKRZSA-N	356.348	1.937	0	30	FDAC	
O=S(=O)(c1cccc2nonc12)N1CCN(CCc2ccccc2)CC1	35600988	CGMFFIWDLOJONY-UHFFFAOYSA-N	372.450	1.772	0	30	FDAC	
O=C(CSc1nnc2nnc3cc(Cl)ccc3n12)N1CCOCC1	1038997	WXTQAPIHYHQXMF-UHFFFAOYSA-N	364.818	1.277	0	30	FDAC	
CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2cn(C)c(C)n2)c1	4302242	CAXOXJOMNDVKNU-UHFFFAOYSA-N	366.443	1.434	0	30	FDAC	
OC[C@@H]1O[C@@H](c2ccccc2)O[C@@H]2[C@H](CO)O[C@@H](c3ccccc3)O[C@H]12	95921602	WZACICAIHONNQP-VTYCOLDWSA-N	358.390	1.937	0	30	FDAC	
C[C@@H](c1nc[n+]([O-])cc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	44029023	KPLFPLUCFPRUHU-QFYYESIMSA-N	365.315	1.415	0	30	FDAC	
O=C(O)c1nccnc1C(=O)N1CCCN(C(=O)c2cccs2)CC1	1030693	IINMPKWQIARZIZ-UHFFFAOYSA-N	360.395	1.225	0	30	FDAC	
O[C@H](CN1CCCN(c2nccc(C(F)(F)F)n2)CC1)C(F)(F)F	13468850	QHWWTFUEEAUNIZ-SNVBAGLBSA-N	358.286	1.931	0	30	FDAC	
Cc1ccc(S(=O)(=O)NC(=O)NCCNC(=O)OC(C)(C)C)cc1	3078751	OXYCRPSWTZERJX-UHFFFAOYSA-N	357.432	1.508	0	30	FDAC	
CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2ccc(C(N)=O)cc2)C1	89223517	DSDPWTZGVQLIBD-ZDUSSCGKSA-N	354.428	1.569	0	30	FDAC	
COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC[C@H]1CCN2CCC[C@H]12	6452878	DGURJYWVIFRGSZ-MBOZVWFJSA-N	361.438	1.551	0	30	FDAC	biogenic
COC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)CCO3)oc1C	4389295	BKXBLVDQICZSML-UHFFFAOYSA-N	351.380	1.788	0	30	FDAC	
COC(=O)C[C@@](O)(Cc1ccccc1)C(=O)OC[C@H]1CCN2CCC[C@@H]12	14650461	DGURJYWVIFRGSZ-UWVAXJGDSA-N	361.438	1.551	0	30	FDAC	
CC(C)(C)OC(=O)Cn1nnn(-c2cccc(Br)c2)c1=O	2265384931	HZETXCHISMRCRV-UHFFFAOYSA-N	355.192	1.533	0	30	FDAC	
COc1ccc(OC[C@@H](O)CNC(=O)c2cc(C(C)(C)C)nn2C)cc1	1032779	PFCVLTRYPRVXHR-ZDUSSCGKSA-N	361.442	1.896	0	30	FDAC	
COC(=O)c1cccc(-n2c(N)cc(=O)n(Cc3ccccc3)c2=O)c1C	1040172	GDQIQSVRKCGOTD-UHFFFAOYSA-N	365.389	1.725	0	30	FDAC	
COc1ccc(S(=O)(=O)N(CCC(N)=O)Cc2ccco2)cc1OC	1040033	NHIIDKXDPQWLJQ-UHFFFAOYSA-N	368.411	1.363	0	30	FDAC	
OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@H](c2ccccc2)O[C@@H]1CO	5004182	FRNYWYUVZQQBQN-YUNYCSSDSA-N	358.390	1.937	0	30	FDAC	biogenic
COC(=O)[C@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C	148330306	YJSDCJXQCWZQGU-IJLUTSLNSA-N	358.435	1.061	0	30	FDAC	
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2[C@@H]2C[C@]3([C@@H](C(=O)CO)CC[C@H]13)[C@H](O)O2	1070008273	JDEYOKPHRJVBQO-ZIZGURQMSA-N	364.482	1.875	0	30	FDAC	
COc1cc(OC)cc(C(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)O)c1	2559993	SRURSMYZGGMHBU-ZDUSSCGKSA-N	368.386	1.384	0	30	FDAC	
O=C(O)c1ccccc1C(=O)N/C=C/NC(=O)c1ccccc1C(=O)O	200269713	PQNVSTPVCXWFDO-MDZDMXLPSA-N	354.318	1.714	0	30	FDAC	
CCC(CC)[C@H](N)[C@@H]1[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)[C@@H]1O	607716134	SECXLAHYOAZIGA-QTVXIADOSA-N	358.479	1.813	0	30	FDAC	
O[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O	38600485	LEJLVYJUXVHIJN-QONVVCGCSA-N	358.390	1.764	0	30	FDAC	in-vitro
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@H]1[C@@H]2C[C@H](O)C[C@H]1C(=O)O	257510838	PESWLPIIHLYDJT-QVIKYZNRSA-N	362.378	1.951	0	30	FDAC	biogenic
O=C(CSc1nnnn1-c1ccc(O)cc1)NC1Cc2ccccc2C1	1040259	SAOUFWJPXSMNLT-UHFFFAOYSA-N	367.434	1.744	0	30	FDAC	
CCOC(=O)CSC1=NC(=Cc2ccc(-n3cncn3)cc2)C(=O)N1	2265269929	QJSDRWMWIUVMCJ-UHFFFAOYSA-N	357.395	1.390	0	30	FDAC	
C[C@H](O)CO[C@H](COC[C@@H](C)/C=C/C(=O)O)COC[C@H](C)/C=C/C(=O)O	267327470	LXNUAQFJXYLDPQ-MDKRCYJHSA-N	374.430	1.339	0	30	FDAC	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	12493539	AODPIQQILQLWGS-VSJLKEFSSA-N	366.498	1.653	0	30	FDAC	endogenous,in-man
O=C(OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	40435361	SSDDKLJPMGOGSJ-BSDSXHPESA-N	372.373	1.190	0	30	FDAC	
NCCCNCCCCNCCCNC(=O)CCc1ccc(O)cc1	13816321	XNOLTRVSCPMWHF-UHFFFAOYSA-N	350.507	1.139	0	30	FDAC	
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)[C@@H](O)/C=C\C[C@H](C)OC2=O	238790073	BPOLRDGTYHVUAY-NUTIENHPSA-N	364.394	1.392	0	30	FDAC	
Cc1nonc1OCC(C)(COc1nonc1C)NC(=O)c1ccccc1	667062	XXXXPKSTNCPXHD-UHFFFAOYSA-N	373.369	1.716	0	30	FDAC	
Cn1c2c(c(=O)n(C)c1=O)[C@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2	33404059	BVABHBZKKZEGCF-IUODEOHRSA-N	350.374	1.770	0	30	FDAC	
CO[C@H]1C=C[C@H]2OC(C)(C)O[C@H]2[C@@H]1NS(=O)(=O)c1ccc(C)cc1	139420327	PWUANIANUWDDBB-ZJIFWQFVSA-N	353.440	1.747	0	30	FDAC	
O=S(=O)(C[C@H](O)CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	1042352	CUVWOVPGJYQTMM-ZDUSSCGKSA-N	374.867	1.949	0	30	FDAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nccn2CCN(C)C)cc1	33866244	YSAIPEGHJISNSQ-UHFFFAOYSA-N	351.432	1.204	0	30	FDAC	
CCOC(=O)c1ccc(-n2nnc(/C=C/C=C/N3CCN(C)CC3)n2)cc1	20413704	VOSDRWAWMDKBHZ-KGUOMNFLSA-N	368.441	1.613	0	30	FDAC	
COCCOCOc1c(Br)cc(CC(=O)OC)cc1C=O	115806960	XHOUCPGAWMCBBK-UHFFFAOYSA-N	361.188	1.976	0	30	FDAC	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2)CC1	1028338	XRLUIWLQMLWZGC-UHFFFAOYSA-N	350.799	1.942	0	30	FDAC	
CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1OCc1ccccc1	39957177	TUYNJBPDHIJUNF-TXVWBRJLSA-N	374.433	1.882	0	30	FDAC	in-vitro
O=C(O)CN[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	71791559	CGAPPNOJAPGOFN-QGZVFWFLSA-N	355.346	1.470	0	30	FDAC	
COc1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccc(C)cc2)cc1	1032843	TYSCEWJGMUHINR-AWEZNQCLSA-N	351.424	1.722	0	30	FDAC	
CCC/C=C/C=C/C(O)=C1/C(=O)[C@H](C[C@](O)(C(=O)O)C(C)C)N(C)C1=O	100044035	FQSWTHMMNDRFAI-XJGYONBNSA-N	365.426	1.983	0	30	FDAC	biogenic
COC(=O)/C=C1/NC[C@@H](OC(=O)c2ccc(C(C)(C)C)cc2)CNC1=O	4371379	DNGYJPRYDAKWBQ-UWZYDCLUSA-N	360.410	1.286	0	30	FDAC	
O[C@@H](CN1CCCN(c2nccc(C(F)(F)F)n2)CC1)C(F)(F)F	4389290	QHWWTFUEEAUNIZ-JTQLQIEISA-N	358.286	1.931	0	30	FDAC	
COC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)n1C	1031130	YCWSOGWIXPPCRB-UHFFFAOYSA-N	350.352	1.283	0	30	FDAC	
CCOC(=O)CN1C(=O)CC(c2cc(OC)c(OC)c(OC)c2)CC1=O	2151700	HAWRWCPORJZFDU-UHFFFAOYSA-N	365.382	1.508	0	30	FDAC	
O=C1COCC(=O)N1CCCCN1CCN(c2nccc3occc23)CC1	31502170	QBICJHHCQYFVMI-UHFFFAOYSA-N	372.425	1.115	0	30	FDAC	
CCOC(=O)C(=CNNc1c(C)csc1C(=O)OC)C(=O)OCC	13658052	QTFGEXUHNCKYCD-UHFFFAOYSA-N	356.400	1.770	0	30	FDAC	
NS(=O)(=O)c1ccc(NNC(=S)NCc2ccc(F)cc2)cc1	1041435	BVXIEONTKKTTPR-UHFFFAOYSA-N	354.432	1.464	0	30	FDAC	
Cc1c(NC(=O)c2nccnc2C(=O)O)c(=O)n(-c2ccccc2)n1C	1032960	KJRFLZXKGZXAHW-UHFFFAOYSA-N	353.338	1.225	0	30	FDAC	
COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1cn(C)cn1)CC2	1033216	PMBSDDGDZVQFDD-LLVKDONJSA-N	351.428	1.745	0	30	FDAC	
C[C@H]1CN(C2=NCCN2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1	20413138	VOHRQAQGDRXXDU-TXEJJXNPSA-N	357.863	1.810	0	30	FDAC	
NCCC(=O)NC[C@@H]1CCCCN1C(=O)[C@@H]1Cc2cc(Cl)ccc2O1	262738759	DCUCGHTXZNSXHU-HOCLYGCPSA-N	365.861	1.490	0	30	FDAC	
O=C(Nc1cccc(NC(=O)N2CCOCC2)c1F)N1CCOCC1	1024123	UDFWCENHQUWSPE-UHFFFAOYSA-N	352.366	1.554	0	30	FDAC	
Nc1nc(N2CCOCC2)ncc1S(=O)(=O)c1ccc(Cl)cc1	1037363	VVLUPXMKYGGVCU-UHFFFAOYSA-N	354.819	1.382	0	30	FDAC	
O=C(O)[C@@H]1CC[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	4324289	PCSHFVUGVKNMAP-VXGBXAGGSA-N	357.332	1.860	0	30	FDAC	
CC[C@]1(c2ccccc2)C(=O)N(C[C@H](COC)OC(N)=O)C(=O)N=C1O	1998424	MQQPFLVCCBPWTI-SJKOYZFVSA-N	363.370	1.363	0	30	FDAC	
Nc1ccccc1NC(=O)c1ccc(OCc2cn(CCO)nn2)cc1	2265384455	DKSMXYJMDQYXEI-UHFFFAOYSA-N	353.382	1.684	0	30	FDAC	
CC(=O)OC(CC(=O)OC(C)C)(CC(=O)OC(C)C)C(=O)OC(C)C	33636951	USDPICIEGXFKEJ-UHFFFAOYSA-N	360.403	1.923	0	30	FDAC	
O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc(-c2ccccn2)s1	1033420	XERCIOAOXFGJIX-GFCCVEGCSA-N	351.453	1.757	0	30	FDAC	
O=C(O)COCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	4334839	IKMXAPHHLYJKKD-UHFFFAOYSA-N	361.320	1.240	0	30	FDAC	
OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]2[C@H](CO)O[C@H](c3ccccc3)O[C@H]12	95921601	WZACICAIHONNQP-GTYQWKCWSA-N	358.390	1.937	0	30	FDAC	in-vitro
O[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O	95921604	LEJLVYJUXVHIJN-MUJBESKKSA-N	358.390	1.764	0	30	FDAC	in-vitro
C=C(C)C(=O)OCCOC(=O)c1c(C[C@@H](O)CCl)cccc1C(=O)O	33986517	XNXYNGQBOWXCJQ-GFCCVEGCSA-N	370.785	1.803	0	30	FDAC	
CCOC(=O)CCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC	33605149	GWLOQRTYICVFMV-UHFFFAOYSA-N	373.446	1.891	0	30	FDAC	
N[C@@H]1CCCO[C@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	419820041	UCXPTSXOVQRKIV-SJORKVTESA-N	363.433	1.187	0	30	FDAC	
CC1(C)O[C@@H]2[C@@H](OC(=O)c3ccco3)[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	2265351457	APILUJDRDSQLGE-PRSXHHODSA-N	354.355	1.220	0	30	FDAC	
O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	1034450	RGTJMACXXKUGCS-LLVKDONJSA-N	352.334	1.532	0	30	FDAC	
CCOC(=O)c1cc(=O)n(-c2c(C)cc(S(=O)(=O)O)cc2Cl)[nH]1	59519984	CQMSTBUMHDXYQW-UHFFFAOYSA-N	360.775	1.551	0	30	FDAC	
O[C@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccccc1	4299437	PZHCGJOSUKUWJI-GFCCVEGCSA-N	356.348	1.937	0	30	FDAC	
CC1(C)NC(=O)[C@H]2CN(CC(=O)Nc3c(Cl)cccc3Cl)CCN21	34253401	CXAHNNQZUPGRAO-GFCCVEGCSA-N	371.268	1.784	0	30	FDAC	
O=C(Nc1ccc(N2CCOCC2)nc1)[C@H]1CC(=O)N(Cc2ccco2)C1	19924953	JKVBZXVKWZAEAT-AWEZNQCLSA-N	370.409	1.498	0	30	FDAC	
CC(=O)O[C@H]1C(=C[N+](=O)[O-])CO[C@@H](OCc2ccccc2)[C@H]1OC(C)=O	44962928	AZEOAFROQDCKCF-YESZJQIVSA-N	365.338	1.584	0	30	FDAC	
CC(C)(C)OC(=O)NCCOCCON1C(=O)c2ccccc2C1=O	725239185	FVAGKUAZURGJPS-UHFFFAOYSA-N	350.371	1.756	0	30	FDAC	
COCCOCCOc1ccc(C2=N[C@](C)(C(=O)O)CS2)c(O)c1	115834232	YASYAEVZKXPYIZ-INIZCTEOSA-N	355.412	1.771	0	30	FDAC	
COC(=O)C=CCSC1=NC(=Cc2ccc(-n3cncn3)cc2)C(=O)N1	2265269907	GTIHJSDCSFRDLJ-UHFFFAOYSA-N	369.406	1.556	0	30	FDAC	
O=S(=O)(NCc1cc(F)cc2c1OCOC2)c1cccc2nonc12	1030262	WBGKTVPRTYZRRB-UHFFFAOYSA-N	365.342	1.707	0	30	FDAC	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)[C@H](O)/C=C\C[C@@H](C)OC2=O	2265356112	BPOLRDGTYHVUAY-ABSUMIGPSA-N	364.394	1.392	0	30	FDAC	
CO[C@@]1(C)O[C@H]2[C@@H](O)CO[C@@H](OCc3ccccc3)[C@H]2O[C@]1(C)OC	575627418	JSGIPCRVIQCDPG-WJWMFLMHSA-N	354.399	1.430	0	30	FDAC	in-vitro
Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1N(C)C(=O)C(C)(C)C	263584414	SNXJNFGJKZOUIZ-UHFFFAOYSA-N	350.268	1.653	0	30	FDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)NCc2ccccc2)cc1	200322953	LYDRPOVNHIZOJQ-UHFFFAOYSA-N	355.243	1.870	0	30	FDAC	
Cc1noc(C)c1-c1nc(CN2C(=O)c3ccccc3S2(=O)=O)no1	1034376	OLDIWCWQWBJFNM-UHFFFAOYSA-N	360.351	1.686	0	30	FDAC	
CCOC(=O)[C@@H](C#N)[C@]1(CC(=O)OCCC#N)C(=O)Nc2ccccc21	96332090	NDEWBIJJSJBVCK-FZKQIMNGSA-N	355.350	1.426	0	30	FDAC	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)C2C(=O)OC(C)(C)OC2=O)C1	2265327742	DURLTUWACMXUQE-SNVBAGLBSA-N	355.387	1.655	0	30	FDAC	
CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)/C=C/C(=O)O)c1C	3078843	STKURBJGDUVYJG-BQYQJAHWSA-N	358.354	1.640	0	30	FDAC	
CS(=O)(=O)c1ccc(N2C(=O)N[C@@H](C(=O)O)[C@@H]2c2ccccc2)cc1	95616914	QFNCQUGYBUFRRS-CABCVRRESA-N	360.391	1.814	0	30	FDAC	
CCOc1c([C@@H](C)O)cc(Cl)c(F)c1[C@@H]1CNC(=O)[C@H]1C(=O)OC	1857792953	JBEDSCJFTNWXKQ-FDOIEUKUSA-N	359.781	1.934	0	30	FDAC	
Cc1cc(S(=O)(=O)NNc2ncnc3c2cnn3C)c(C)cc1Cl	1027758	VQFVVUWZYRJDKZ-UHFFFAOYSA-N	366.834	1.939	0	30	FDAC	
COc1ccc(S(=O)(=O)NCCN2CCCCC2)c(OC)c1OC	33639314	RQGBKJZFRGEKMI-UHFFFAOYSA-N	358.460	1.477	0	30	FDAC	
O=S(=O)(NN1CCOCC1)c1sc(Cl)cc1Br	1032172	NUEYBWBRISPGQO-UHFFFAOYSA-N	361.670	1.690	0	30	FDAC	
CCOC(=O)c1c(NC(=O)CN2CCNCC2)sc2c1CCCC2	20421581	ULPCDWJHNOEWFM-UHFFFAOYSA-N	351.472	1.647	0	30	FDAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ncc(C)n2CCN(C)C)cc1	33866234	CCJJQMYSIBUXCB-UHFFFAOYSA-N	365.459	1.512	0	30	FDAC	
O=C(O)CCN(Cc1ccco1)S(=O)(=O)c1cccc2nsnc12	4363951	RDVFZLFBLZDEAB-UHFFFAOYSA-N	367.408	1.950	0	30	FDAC	
O=C(O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	33759367	CMUGHZFPFWNUQT-TYNCELHUSA-N	357.476	1.473	0	30	FDAC	in-vitro
CN(C(=O)OC(C)(C)C)c1ccc(B(O)OC(C)(C)C(C)(C)O)cn1	200307865	YFDGGLUBNYDLQG-UHFFFAOYSA-N	352.240	1.707	0	30	FDAC	
CO[C@@H]1C(=O)C[C@]23CCN(C)[C@@]24C[C@@H](O[C@@]14OC)c1cc2c(cc13)OCO2	140855499	QJDYNQYLCIPODD-SLHNCBLASA-N	373.405	1.533	0	30	FDAC	
CCC(=O)OC[C@H](C(=O)O[C@H]1C[C@H]2[C@@H]3O[C@H]3[C@@H](C1)N2C)c1ccccc1	100374476	IDTQMAFSZYEUKJ-NPWKVKMJSA-N	359.422	1.879	0	30	FDAC	in-man
CC(C)(O)C(C)(C)OB(O)c1cccc(C(=O)NCc2ccccc2)c1	504323760	XAECRDWMIAARHZ-UHFFFAOYSA-N	355.243	1.870	0	30	FDAC	
CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)n1C	1038123	YKIYFDHXVUYKBV-UHFFFAOYSA-N	360.486	1.286	0	30	FDAC	
CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(=O)OC)cc2)CC1	47844113	KPLJPKRJSMUAGS-UHFFFAOYSA-N	369.443	1.409	0	30	FDAC	in-vitro
Cc1ccc(S(=O)(=O)NN[C@H]2CS(=O)(=O)c3ccccc32)cc1	1039411	KGSVIBJKHNMHNX-AWEZNQCLSA-N	352.437	1.307	0	30	FDAC	
COc1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1	44075561	YHRLBNMWLPNUFF-IGOIZDSHSA-N	374.389	1.635	0	30	FDAC	
COC(=O)CCN(CCOC(C)=O)c1cc(NC(C)=O)ccc1OC	5137981	NTQZWYMCQHRHSU-UHFFFAOYSA-N	352.387	1.586	0	30	FDAC	
Nc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc(C(=O)O)c2O)cc1	5420714	DSANWMATXAFGTP-UHFFFAOYSA-N	352.324	1.172	0	30	FDAC	
O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(N2CCOCC2)cc1	1034335	XBSDLRXFGZUMKB-UHFFFAOYSA-N	360.439	1.718	0	30	FDAC	
O=S1(=O)CC[C@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)C1	4307539	IQLNUNCEUHOBNH-JTQLQIEISA-N	358.466	1.276	0	30	FDAC	
C[C@@H]1CN(C2=NCCN2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1	20413135	VOHRQAQGDRXXDU-VXGBXAGGSA-N	357.863	1.810	0	30	FDAC	
C[C@]12CC[C@H](O)C[C@H]1CC[C@H]1[C@H]3CC[C@H](C(=O)CO)[C@]34C[C@H](O[C@@H]4O)[C@H]12	1070008272	JDEYOKPHRJVBQO-ANBPSVCUSA-N	364.482	1.875	0	30	FDAC	
COC(=O)c1c(C)ccc(C(C)C)c1OC[C@@H](O)CN1CCOCC1	31982921	XMGWVESVLPTSKA-HNNXBMFYSA-N	351.443	1.977	0	30	FDAC	
Cc1nnsc1C(=O)Nc1ccc(CN2CCS(=O)(=O)CC2)cc1	59595195	FRURMLXNHKOPMP-UHFFFAOYSA-N	366.468	1.329	0	30	FDAC	
NCCC(=O)NC[C@H]1CCCCN1C(=O)[C@H]1Cc2cc(Cl)ccc2O1	262738751	DCUCGHTXZNSXHU-GDBMZVCRSA-N	365.861	1.490	0	30	FDAC	
Cn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C(F)(F)F)n1	1023272	ZFZZSFXCGXENAQ-UHFFFAOYSA-N	363.317	1.646	0	30	FDAC	
Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)O)C3)CC2)n(-c2ccccc2)n1	504089833	ORGQCXKXXRRSMR-IRXDYDNUSA-N	355.442	1.118	0	30	FDAC	
CNCC[C@]12C=CC[C@H](O)[C@H]1Oc1c(OC)ccc(CC3OCCO3)c12	199854053	XJTSFELPSRXTSD-KPOBHBOGSA-N	361.438	1.540	0	30	FDAC	
NC(=O)CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	230814063	OYVTXLYBPYCFPU-UHFFFAOYSA-N	354.362	1.807	0	30	FDAC	
CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	143793429	YHHAZJVJJCTGLB-LSDHHAIUSA-N	364.442	1.668	0	30	FDAC	
CCOC(=O)c1cc(NC(=O)COCC(=O)O)ccc1N1CCCCC1	1030589	YJDSNVDFBBNTSN-UHFFFAOYSA-N	364.398	1.893	0	30	FDAC	
COC(=O)c1ccccc1C[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC=O	198655288	DKRBYQYJSBIWGG-BEFAXECRSA-N	368.433	1.878	0	30	FDAC	
COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(=O)OC)n1C	1029516	SVYJGQICPWHNCM-UHFFFAOYSA-N	358.397	1.461	0	30	FDAC	
O=C1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@]1(O)Cc1ccc2c(c1)OCO2	14646949	OTWLSQPCSOEBAY-VLIAUNLRSA-N	370.357	1.833	0	30	FDAC	biogenic,in-vitro
CC[C@@H]1[C@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F	888085036	JKDGKIBAOAFRPJ-RIEGTJTDSA-N	361.373	1.584	0	30	FDAC	
CC(=O)SCCOCCOCCOCCONC(=O)OC(C)(C)C	575419676	KINHJWISTPYJKQ-UHFFFAOYSA-N	367.464	1.772	0	30	FDAC	
COC(=O)C[C@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)C(=O)OC	68576847	ZVRKHAPKRSUHKT-RQYMUSGFSA-N	354.472	1.524	0	30	FDAC	
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)=C(Cl)Cl	33611019	BYMMCVVSJVRBBG-PSASIEDQSA-N	369.588	1.991	0	30	FDAC	
CC1(C)C[C@H](C(=O)NCCCNC(=O)CBr)C(C)(C)N1[O]	100406658	HRHTYNXIXOOARI-SNVBAGLBSA-N	363.276	1.228	0	30	FDAC	
CC1(C)O[C@H]2[C@@H](O)O[C@H](COC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)[C@H]2O1	2265358110	PSFADGRRAJAUSX-KEUVBDEDSA-N	352.427	1.983	0	30	FDAC	
CC(C)NC[C@@H](O)COc1ccc(OS(=O)(=O)O)c2ccccc12	5760516	ODCKICSDIPVTRM-GFCCVEGCSA-N	355.412	1.759	0	30	FDAC	in-vitro
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	38495208	AUGQEEXBDZWUJY-RBSDREOVSA-N	366.410	1.125	0	30	FDAC	
CCOc1c([C@@H](C)O)cc(Cl)c(F)c1[C@@H]1CNC(=O)[C@@H]1C(=O)OC	1857792954	JBEDSCJFTNWXKQ-VFWDIBGWSA-N	359.781	1.934	0	30	FDAC	
O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(N2CCCC2)cc1	526702674	RYLNBERUFBANBY-UHFFFAOYSA-N	361.829	1.943	0	30	FDAC	
O=C(CN1CCOCC1)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21	43985852	IZQDTPBULZKVKM-QRWLVFNGSA-N	354.406	1.996	0	30	FDAC	
CC(C)CCOc1ccccc1C(=O)NCCCN(CCO)CCO	5441124	NXEBKFXFZRUQTD-UHFFFAOYSA-N	352.475	1.518	0	30	FDAC	
COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	7997215	DSMNGWOUQMYTJH-RZXSNQJFSA-N	355.434	1.828	0	30	FDAC	in-vitro
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](O)[C@@H]1O	40875680	MMVZFQGCDSDHSV-DOGZXOHNSA-N	370.449	1.618	0	30	FDAC	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@@H]1[C@H](C(=O)O)C[C@@H](O)C[C@H]12	257510837	PESWLPIIHLYDJT-NXHLIODISA-N	362.378	1.951	0	30	FDAC	biogenic
Cc1nc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1C	1030327	BOHQZILJJBJABX-UHFFFAOYSA-N	362.455	1.312	0	30	FDAC	
O[C@@H]1O[C@@H]([C@H]2COC3(CCCCC3)O2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O	140018303	BWSAFYFFGHRKEM-KOWPAETKSA-N	370.442	1.585	0	30	FDAC	
CC1(C)O[C@H]2[C@H](O)O[C@H](COC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)[C@H]2O1	2265358111	PSFADGRRAJAUSX-UXTRTTGDSA-N	352.427	1.983	0	30	FDAC	
O=C(O)CSCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1	4324581	NSNNOUXACUBWRX-UHFFFAOYSA-N	360.838	1.941	0	30	FDAC	
O=C(O)CSCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1	3983542	DLMHLNTXBNMUKR-UHFFFAOYSA-N	356.831	1.442	0	30	FDAC	
Cc1ccc(S(=O)(=O)N2CC3=C(C2)[C@@H]2CNS(=O)(=O)[C@H]2CC3)cc1	503877411	BLAHAZOGZYPHSN-HOCLYGCPSA-N	368.480	1.008	0	30	FDAC	
O=S(=O)(NCCCN1CCOCC1)c1ccccc1Br	37383408	SCCIIXLUHDSYCO-UHFFFAOYSA-N	363.277	1.450	0	30	FDAC	
O=C(Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccccc1	43771735	IQHMXLCADUFXKC-RRFJBIMHSA-N	354.366	1.324	0	30	FDAC	
OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@H](c2ccccc2)O[C@H]1CO	5004184	FRNYWYUVZQQBQN-YDRVBMSGSA-N	358.390	1.937	0	30	FDAC	biogenic
O=C(O)Cn1cc(Br)c(=O)c(I)c1	2265384686	JNSZMPOHPCOODG-UHFFFAOYSA-N	357.929	1.300	0	30	FDAC	
CC(C)(C)OC(=O)N1[C@H]2C=C(B(O)OC(C)(C)C(C)(C)O)C[C@H]1COC2	2265362188	BJCKIEQYFMCQLH-KBPBESRZSA-N	369.267	1.907	0	30	FDAC	
CC1(C)C[C@@H](C(=O)NCCCNC(=O)CBr)C(C)(C)N1[O]	100406660	HRHTYNXIXOOARI-JTQLQIEISA-N	363.276	1.228	0	30	FDAC	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@H]1[C@@H]2C[C@@H](O)C[C@H]1C(=O)O	257510839	PESWLPIIHLYDJT-SQGSUPJISA-N	362.378	1.951	0	30	FDAC	biogenic
CC1(C)NC(=O)[C@@H]2CN(CC(=O)Nc3c(Cl)cccc3Cl)CCN21	34253402	CXAHNNQZUPGRAO-LBPRGKRZSA-N	371.268	1.784	0	30	FDAC	
O=C(O)CN[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	71791560	CGAPPNOJAPGOFN-KRWDZBQOSA-N	355.346	1.470	0	30	FDAC	
COC(=O)NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1	2048464842	ZNBRXLSWXJKKLJ-LBPRGKRZSA-N	365.361	1.344	0	30	FDAC	
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	13511167	AODPIQQILQLWGS-VSQWXHCBSA-N	366.498	1.653	0	30	FDAC	
CN(C)CCN(C)S(=O)(=O)c1ccc(I)cc1	33934447	SSIFAZRKLCTERH-UHFFFAOYSA-N	368.240	1.473	0	30	FDAC	
COc1cccc(N2CC(=O)N(NC(=O)NC3CCCCC3)CC2=O)c1	1036165	FWHBIEOCKGIWJJ-UHFFFAOYSA-N	360.414	1.417	0	30	FDAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O	36046452	QOKXXIQSHLLVPF-LMMHAMTPSA-N	366.366	1.335	0	30	FDAC	
CCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	605699346	HHFUVJANCPRMHI-ADAARDCZSA-N	374.433	1.191	0	30	FDAC	in-vitro
CN(NS(=O)(=O)c1ccc(Cl)cc1)c1cnn(C)c(=O)c1Cl	1023784	BSTLHIUTLJMNDV-UHFFFAOYSA-N	363.226	1.417	0	30	FDAC	
CCCCNC(=O)CN(CC(=O)NCCCC)CC(=O)NCCCC	135861152	NYYGHZRYBYCBTJ-UHFFFAOYSA-N	356.511	1.037	0	30	FDAC	
O=C1[C@H]2[C@H](C(=O)N1OCc1ccc(OC(F)(F)F)cc1)[C@H]1C=C[C@H]2O1	102932012	IALSIPVPHOKTMB-FDYHWXHSSA-N	355.268	1.955	0	30	FDAC	
O=C1CN(CC(=O)Nc2c3c(nc4ccccc24)CCCC3)C(=O)CN1	1546730	HFOAUHNGRAFJHM-UHFFFAOYSA-N	352.394	1.011	0	30	FDAC	
CCCC[Sn](OC(C)=O)(OC(C)=O)OC(C)=O	196002082	DIVTWACHZOQOBF-UHFFFAOYSA-K	352.959	1.415	0	30	FDAC	
O=C(O)CCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12	96299614	IAUAMLUNAMJRHF-GJZGRUSLSA-N	353.415	1.660	0	30	FDAC	
Cc1cc(C)nc(NC(=O)C(=O)NC(=O)c2c(F)cccc2Cl)n1	4382829	KLTRBDHWKQXFRK-UHFFFAOYSA-N	350.737	1.781	0	30	FDAC	
CCOC(=O)/C(=C(/C)N)[C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	95917931	IFBQZRWWFDUXLG-VQCBNXJZSA-N	374.393	1.539	0	30	FDAC	
CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1	19924963	FZOFSKRUDOKELJ-UHFFFAOYSA-N	358.398	1.320	0	30	FDAC	
O=C(O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	4521221	CMUGHZFPFWNUQT-XUJVJEKNSA-N	357.476	1.473	0	30	FDAC	in-vitro
O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	1034449	RGTJMACXXKUGCS-NSHDSACASA-N	352.334	1.532	0	30	FDAC	
NC1=NC(=O)CN1CCCCCCCCCCCCN1CC(=O)N=C1N	38647320	OFVQFDHHQIACDB-UHFFFAOYSA-N	364.494	1.201	0	30	FDAC	
COc1ccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC	29563177	SGEKLKJQLHJVDK-LJQANCHMSA-N	370.449	1.920	0	30	FDAC	in-man
O=C(O)CCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12	96299615	IAUAMLUNAMJRHF-HUUCEWRRSA-N	353.415	1.660	0	30	FDAC	
CCOC(=O)Cn1c(=O)c(/C=C2\SC(=N)NC2=O)cc2ccccc21	1772715451	HEKPJMKUSUXUAB-JYRVWZFOSA-N	357.391	1.703	0	30	FDAC	
O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1	1025596	TYLPYNPKBWFIHV-UHFFFAOYSA-N	352.847	1.782	0	30	FDAC	
C[C@H](OC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CO	2265362257	WSFJWAXJBHVBKO-NWANDNLSSA-N	353.415	1.407	0	30	FDAC	
O=C(O[C@@H]1[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@H]1O2)c1ccccc1	223555520	FIGCZBXPICHZJV-YNIGFRRXSA-N	370.357	1.554	0	30	FDAC	
C[C@H]1COc2c(F)c(N3CCN(C)CC3)cc3c(=O)c(C(=O)O)cn1c23	65748466	FHAKLRRIGREDDW-JTQLQIEISA-N	361.373	1.544	0	30	FDAC	in-vitro
OC[C@H]1O[C@H](c2ccccc2)O[C@@H]2[C@@H](CO)O[C@H](c3ccccc3)O[C@H]12	1757550	WZACICAIHONNQP-YRYYUTHUSA-N	358.390	1.937	0	30	FDAC	
COC(=O)c1ccc(S(=O)(=O)NCCc2ccccc2OC)n1C	1029747	APSIHIVWCOGYPK-UHFFFAOYSA-N	352.412	1.341	0	30	FDAC	
CCOc1ccc(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O	5316886	PJCAOXWCMOVGQL-UHFFFAOYSA-N	366.414	1.976	0	30	FDAC	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1	1033784	QNYTXNDWFHARRS-UHFFFAOYSA-N	362.455	1.442	0	30	FDAC	
CO[C@@]1(C)O[C@@H]2[C@@H](OCc3ccccc3)OC[C@H](O)[C@H]2O[C@]1(C)OC	2265362218	JSGIPCRVIQCDPG-COZGXFGHSA-N	354.399	1.430	0	30	FDAC	
CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1	95080465	KMBMBXBOERKSEQ-GJZGRUSLSA-N	369.439	1.643	0	30	FDAC	
COc1ccc(OC[C@H](O)CNC(=O)c2cc(C(C)(C)C)nn2C)cc1	1032780	PFCVLTRYPRVXHR-CYBMUJFWSA-N	361.442	1.896	0	30	FDAC	
O=C(O)COCC(=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1	4334815	DRRSZFJOPVKOFC-UHFFFAOYSA-N	356.791	1.790	0	30	FDAC	
Cc1nc(NC(=O)OC(C)(C)C)ccc1B(O)OC(C)(C)C(C)(C)O	2265364191	XHWLUCNEAKRJEC-UHFFFAOYSA-N	352.240	1.991	0	30	FDAC	
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]21	38599598	VRFOIPNJKUIHCS-JKJDWNRSSA-N	351.399	1.442	0	30	FDAC	in-vitro
COC(=O)c1ccc(Cn2c(=O)cc(N)n(-c3ccccc3C)c2=O)cc1	1040177	NWQPPMWPRQFRCE-UHFFFAOYSA-N	365.389	1.725	0	30	FDAC	
CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)CCC(=O)O)c1C	4363538	HLDLVNSTUHPKAE-UHFFFAOYSA-N	360.370	1.864	0	30	FDAC	
C[C@H](O)COC[C@H](COC[C@@H](C)/C=C/C(=O)O)OC[C@@H](C)/C=C/C(=O)O	263584368	RBRODUAWCHJULQ-GJHAQJSTSA-N	374.430	1.339	0	30	FDAC	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO	299754602	ACSFOIGNUQUIGE-NQLMWMBKSA-N	364.482	1.862	0	30	FDAC	
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)=C(Cl)Cl	33611020	BYMMCVVSJVRBBG-WCBMZHEXSA-N	369.588	1.991	0	30	FDAC	
COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)NC(=O)OC(C)(C)C	96032707	XVQKVMFBDPUEHS-GJZGRUSLSA-N	362.426	1.959	0	30	FDAC	
COC(=O)C[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)C(=O)OC	68576849	ZVRKHAPKRSUHKT-CQCMJFKXSA-N	354.472	1.524	0	30	FDAC	
O=C1N(CN2CCOCC2)c2ccc(Br)cc2C12OCCO2	20223550	VRFPQQQWGKTDDA-UHFFFAOYSA-N	369.215	1.285	0	30	FDAC	
C[C@H](O)COC[C@H](COC[C@H](C)/C=C/C(=O)O)OC[C@H](C)/C=C/C(=O)O	256161872	RBRODUAWCHJULQ-LGPAVWMRSA-N	374.430	1.339	0	30	FDAC	
Cc1cc(C)c(-n2c(SCC(=O)N3CCOCC3)n[nH]c2=O)c(C)c1	15923292	OGMHCXHQVSWHGV-UHFFFAOYSA-N	362.455	1.437	0	30	FDAC	
COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2ccccc2)cc1	1032755	LJIDJCREAALYBO-QGZVFWFLSA-N	367.405	1.665	0	30	FDAC	
CCN(CC)CC(=O)Nn1c(C)nc2c(ncn2-c2ccccc2)c1=O	4335416	AIIYPGHPKAMSIW-UHFFFAOYSA-N	354.414	1.303	0	30	FDAC	
CCOC(=O)NC(=O)c1cn(C(C)C)c(=O)n(Cc2ccccc2)c1=O	1039325	WGQRBRCCLOQENZ-UHFFFAOYSA-N	359.382	1.526	0	30	FDAC	
COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC	299822226	NGBAMKJRNWANOO-UHFFFAOYSA-N	360.399	1.683	0	30	FDAC	
O[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O	25668492	LEJLVYJUXVHIJN-IGOIZDSHSA-N	358.390	1.764	0	30	FDAC	
CC[C@@]1(c2ccccc2)C(=O)N(C[C@@H](COC)OC(N)=O)C(=O)N=C1O	1998423	MQQPFLVCCBPWTI-SJCJKPOMSA-N	363.370	1.363	0	30	FDAC	
O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1OCc1ccc(OC(F)(F)F)cc1	102932006	IALSIPVPHOKTMB-NDBYEHHHSA-N	355.268	1.955	0	30	FDAC	
OCCN(C[C@H](O)COc1ccccc1)C[C@@H](O)COc1ccccc1	38642511	LMDXDNZRAJZFDG-HDICACEKSA-N	361.438	1.161	0	30	FDAC	
N#Cc1cccnc1-n1nc(I)c2c(N)ncnc21	144943982	IPYTUYGVMQUSBG-UHFFFAOYSA-N	363.122	1.269	0	30	FDAC	
COc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccco2)cc1OC	4363836	GNCVCMOKNUMHKR-UHFFFAOYSA-N	369.395	1.962	0	30	FDAC	
CCOC(=O)[C@H](C#N)[C@@]1(CC(=O)OCCC#N)C(=O)Nc2ccccc21	96332089	NDEWBIJJSJBVCK-UGSOOPFHSA-N	355.350	1.426	0	30	FDAC	
Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCCCC1	4335413	IRJWMHACSNQDEG-UHFFFAOYSA-N	366.425	1.447	0	30	FDAC	
O=C(O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	33759368	CMUGHZFPFWNUQT-SLEUVZQESA-N	357.476	1.473	0	30	FDAC	in-vitro
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	71788785	JYGXADMDTFJGBT-SJIZYOMUSA-N	362.466	1.782	0	30	FDAC	
CC(C)(C)OC(=O)N1CCn2nc(I)nc2C1	306632599	PQAYUMLOHVQYGF-UHFFFAOYSA-N	350.160	1.633	0	30	FDAC	
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(C)=O)C1	1857514732	IWASCEKXRLUKKH-GVDBMIGSSA-N	354.447	1.463	0	30	FDAC	
CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2c(C)noc2C)c1	4324722	BCQSUHZLSPTVJJ-UHFFFAOYSA-N	367.427	1.997	0	30	FDAC	
Cc1ccc(S(=O)(=O)N2CC3=C(C2)[C@H]2CNS(=O)(=O)[C@H]2CC3)cc1	503877415	BLAHAZOGZYPHSN-ZBFHGGJFSA-N	368.480	1.008	0	30	FDAC	
C[C@H](O)COC[C@H](COC[C@@H](C)/C=C/C(=O)O)OC[C@H](C)/C=C/C(=O)O	263584367	RBRODUAWCHJULQ-FQJNJIFPSA-N	374.430	1.339	0	30	FDAC	
COC(=O)Cc1nc(NS(=O)(=O)c2ccc(OC)cc2)sc1C	1028963	RLJAWADXFUFSCR-UHFFFAOYSA-N	356.425	1.976	0	30	FDAC	
Cn1c(=C[N+](=O)[O-])sc(=Cc2ncc(C(F)(F)F)cc2Cl)c1=O	263625641	LTFWKVFPXKXVTO-UHFFFAOYSA-N	365.720	1.358	0	30	FDAC	
NCCC(=O)NC[C@@H]1CCCCN1C(=O)[C@H]1Cc2cc(Cl)ccc2O1	262738755	DCUCGHTXZNSXHU-GOEBONIOSA-N	365.861	1.490	0	30	FDAC	
Nc1cccc(C(=O)Nc2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c1	95935194	NDDYJERQDBKYAM-UHFFFAOYSA-N	352.324	1.172	0	30	FDAC	
COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2=O)N(CC2CC2)CC[C@]314	256507799	MPULCDMBFAYJIX-MXEMCNAFSA-N	369.417	1.469	0	30	FDAC	
O=S(=O)(c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)s1	1038390	JILRSIIXTKTSLE-UHFFFAOYSA-N	373.477	1.602	0	30	FDAC	
CC[C@@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F	888085038	JKDGKIBAOAFRPJ-YVLXSGLVSA-N	361.373	1.584	0	30	FDAC	
Cn1ncc(Br)c1-c1cccc(NC(=O)COCC(=O)O)c1	1028985	YQVUASCBUMCQJW-UHFFFAOYSA-N	368.187	1.889	0	30	FDAC	
CS(=O)(=O)c1ccc(N2C(=O)N[C@H](C(=O)O)[C@H]2c2ccccc2)cc1	95616915	QFNCQUGYBUFRRS-LSDHHAIUSA-N	360.391	1.814	0	30	FDAC	
O=C(O)COCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265340001	ZUSCWCLYZYDTQN-YLSAJCSVSA-N	359.419	1.736	0	30	FDAC	
Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCCC1	4335412	VDBWGKSCECXGPH-UHFFFAOYSA-N	352.398	1.057	0	30	FDAC	
CN(C)c1oc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Br	39127255	NYQFHWBMGHJMNY-JXMROGBWSA-N	354.204	1.874	0	30	FDAC	
C[C@H](NC(=O)c1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2560749	YFRDJBIRQUPNRA-LRDDRELGSA-N	356.378	1.323	0	30	FDAC	
O=C1NCCN1CCN(C[C@@H](O)c1ccccc1)C[C@@H](O)c1ccccc1	4324737	PMAXVTXGRFLVMC-WOJBJXKFSA-N	369.465	1.781	0	30	FDAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O	95921522	QOKXXIQSHLLVPF-ZMSHIADSSA-N	366.366	1.335	0	30	FDAC	
O=C1NCCN1CCN(C[C@@H](O)c1ccccc1)C[C@H](O)c1ccccc1	4324735	PMAXVTXGRFLVMC-BGYRXZFFSA-N	369.465	1.781	0	30	FDAC	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1nccnc1C(=O)O)CC2	4325339	XPQDHXJAORRQIH-JTQLQIEISA-N	357.366	1.952	0	30	FDAC	
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C	166790647	YJSDCJXQCWZQGU-WOPDTQHZSA-N	358.435	1.061	0	30	FDAC	
NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12	205937500	FPQNRXITKTZFMF-NWDGAFQWSA-N	366.429	1.877	0	30	FDAC	in-vitro
OCCN(C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1	38642513	LMDXDNZRAJZFDG-ROUUACIJSA-N	361.438	1.161	0	30	FDAC	
COC(=O)c1ccc(S(=O)(=O)Oc2ccccc2N2CCOCC2)o1	4332762	PULIQRMHMHYZON-UHFFFAOYSA-N	367.379	1.671	0	30	FDAC	
CC(C)NC[C@H](O)COc1ccc(OS(=O)(=O)O)c2ccccc12	5760454	ODCKICSDIPVTRM-LBPRGKRZSA-N	355.412	1.759	0	30	FDAC	in-vitro
NS(=O)(=O)c1ccc(Br)cc1I	1040978	SNFZMXGEGLGSJU-UHFFFAOYSA-N	361.986	1.701	0	30	FDAC	
CCCn1c(=O)c(C(=N)NO)nn(-c2cccc(C(F)(F)F)c2)c1=O	18067576	POLPNVYMXRHQJK-UHFFFAOYSA-N	357.292	1.127	0	30	FDAC	
CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)C=CC(=O)O)cn2)c1C	2581760	HOKKJDOBAOYCQE-UHFFFAOYSA-N	358.354	1.640	0	30	FDAC	
C[C@@H]1COc2c(F)c(N3CCN(C)CC3)cc3c(=O)c(C(=O)O)cn1c23	65748468	FHAKLRRIGREDDW-SNVBAGLBSA-N	361.373	1.544	0	30	FDAC	in-vitro
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)=C(Cl)Cl	33611018	BYMMCVVSJVRBBG-WPRPVWTQSA-N	369.588	1.991	0	30	FDAC	
CS(=O)(=O)CS(=O)(=O)NNc1ncc(C(F)(F)F)cc1Cl	1046226	LDVDLOGFEWDJDZ-UHFFFAOYSA-N	367.758	1.002	0	30	FDAC	
OC[C@H]1O[C@@H](c2ccccc2)O[C@@H]2[C@@H](CO)O[C@H](c3ccccc3)O[C@H]12	96336210	WZACICAIHONNQP-PJBUMPDVSA-N	358.390	1.937	0	30	FDAC	
COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SC)nc1-2	1039200	ARJWEPNAUBZBJB-UHFFFAOYSA-N	351.409	1.791	0	30	FDAC	
OCCN(C[C@@H](O)COc1ccccc1)C[C@@H](O)COc1ccccc1	38642515	LMDXDNZRAJZFDG-QZTJIDSGSA-N	361.438	1.161	0	30	FDAC	
COC(=O)C1=C(Nc2ccccc2NC(=O)COCC(=O)O)CSC1	1032503	QTTJRQSAPKTPMJ-UHFFFAOYSA-N	366.395	1.312	0	30	FDAC	
COc1ccc(OC[C@H](O)CNS(=O)(=O)c2c(C)noc2C)cc1	1032927	MMJAKNFZVLYRTO-GFCCVEGCSA-N	356.400	1.018	0	30	FDAC	
COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC[C@H]1CCN2CCC[C@@H]12	4098682	DGURJYWVIFRGSZ-FUHIMQAGSA-N	361.438	1.551	0	30	FDAC	biogenic,in-vitro
CCOC(=O)[C@H](C#N)[C@]1(CC(=O)OCCC#N)C(=O)Nc2ccccc21	96332091	NDEWBIJJSJBVCK-SCLBCKFNSA-N	355.350	1.426	0	30	FDAC	
NC(=O)C1CCN(C[C@@H](O)COc2ccc(Br)cc2)CC1	4324506	FIVFRYRMPNZPLS-CYBMUJFWSA-N	357.248	1.386	0	30	FDAC	
COc1ccc([C@@H]2CN(C(=O)Cn3c(=O)oc4ccccc43)C[C@H]2N)cc1	1332993419	LMRCESAHBMBJEK-JKSUJKDBSA-N	367.405	1.556	0	30	FDAC	
COC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C	98186866	YJSDCJXQCWZQGU-SRVKXCTJSA-N	358.435	1.061	0	30	FDAC	
COC(=O)c1sccc1NC(=O)c1cc(S(=O)(=O)N(C)C)oc1C	1030185	IHRBCGIJTPDJQA-UHFFFAOYSA-N	372.424	1.939	0	30	FDAC	
O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1OCc1ccc(OC(F)(F)F)cc1	102932008	IALSIPVPHOKTMB-LPWJVIDDSA-N	355.268	1.955	0	30	FDAC	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21	72191266	AIBFXGDNJJYMMT-WFASDCNBSA-N	361.442	1.772	0	30	FDAC	
CCOC(=O)COc1c(OC)cc(/C=C2\SC(=O)NC2=O)cc1OC	1772715447	FNLCSFVRUUFSKP-GHXNOFRVSA-N	367.379	1.970	0	30	FDAC	
COc1ccc(OC[C@@H](O)CNS(=O)(=O)c2c(C)noc2C)cc1	1032926	MMJAKNFZVLYRTO-LBPRGKRZSA-N	356.400	1.018	0	30	FDAC	
O=S(=O)(CS(=O)(=O)NCc1cccs1)NCc1cccs1	4323292	XLPBBJRFIOWBPL-UHFFFAOYSA-N	366.511	1.306	0	30	FDAC	
COC(=O)c1c(C)[nH]c2ccc3c(c12)CN(CCN1CCOCC1)CO3	22043128	ZCIBOLOZGULXSR-UHFFFAOYSA-N	359.426	1.747	0	30	FDAC	
COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(Br)cc1	1041009	CNHLXXWMQWVIJI-UHFFFAOYSA-N	354.160	1.532	0	30	FDAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	139348755	QOKXXIQSHLLVPF-YRDXOGEASA-N	366.366	1.335	0	30	FDAC	
CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2cccc(C(N)=O)c2)C1	89223509	FHNZVXCONNVBGK-ZDUSSCGKSA-N	354.428	1.569	0	30	FDAC	
CCc1ccc2c(c1)c1nnc(SCC(=O)NCCOC)nc1n2C	4856392	DISPQLFMXHJOJA-UHFFFAOYSA-N	359.455	1.934	0	30	FDAC	
O=C(CN1CCOCC1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21	98023276	IZQDTPBULZKVKM-YWZLYKJASA-N	354.406	1.996	0	30	FDAC	
NS(=O)(=O)c1ccc(NC(=O)C[C@@H](CC(=O)O)c2ccccc2)cc1	1033275	LBDKPGOMIVLKLD-ZDUSSCGKSA-N	362.407	1.921	0	30	FDAC	
O=C(O)CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	4325211	DDUMFZAASIFFJB-UHFFFAOYSA-N	363.361	1.567	0	30	FDAC	
CSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1CN1CCN(C)CC1	2265279258	XDYVWKREAKAEID-UHFFFAOYSA-N	374.466	1.522	0	30	FDAC	
O=S(=O)(O)N1C=CCc2ccc(I)c(O)c21	59321694	PKSDDLOFRMVSMZ-UHFFFAOYSA-N	353.137	1.676	0	30	FDAC	
Cc1ccc(-c2nc3c(=O)n(C)c4c(c(=O)n(C)c(=O)n4C)c3o2)cc1	1323669	FBYLSOJUGOWJMI-UHFFFAOYSA-N	352.350	1.053	0	30	FDAC	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc(N)c1N	113254754	DVTLORLSDKRODH-UHFFFAOYSA-N	368.351	1.961	0	30	FDAC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	146447747	UUSXSTJTTPYVOV-ANQUJSFKSA-N	357.491	1.876	0	30	FDAC	
CCOC(=O)C1C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H](C1)C2=O	13464335	IYNUVJINQWFTIF-GOOCMWNKSA-N	365.451	1.774	0	30	FDAC	
O=C(O)C[C@@H]1S/C(=N/N=Cc2ccc(Br)s2)NC1=O	254821658	AFROSEMYZNHCMC-LURJTMIESA-N	362.230	1.907	0	30	FDAC	
CC(C)(C)OC(=O)Nc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1F	2265364188	UQIYLUOMVGKORJ-UHFFFAOYSA-N	356.203	1.821	0	30	FDAC	
O=C(CSc1nnc2ncccn12)Nc1ccccc1N1CCOCC1	1365401	CGTJXFKMVPRNME-UHFFFAOYSA-N	370.438	1.692	0	30	FDAC	
COc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1cn(C)cn1)CC2	1032986	PMBSDDGDZVQFDD-NSHDSACASA-N	351.428	1.745	0	30	FDAC	
CCNC(=O)Nc1nc2c(c(N3CCOCC3)n1)CN(c1ccccc1)C2	536554695	BLSMDNBUYOUOLR-UHFFFAOYSA-N	368.441	1.975	0	30	FDAC	
NCCNS(=O)(=O)c1cc(Br)sc1Br	36286471	SLLGHQLNVQGZRM-UHFFFAOYSA-N	364.084	1.510	0	30	FDAC	
C[C@H](O)COC[C@H](COC[C@H](C)/C=C/C(=O)O)OC[C@@H](C)/C=C/C(=O)O	263584369	RBRODUAWCHJULQ-SNFGGZGASA-N	374.430	1.339	0	30	FDAC	
CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3c(c2)CCO3)n1	1030203	SDSCZIKNDJHOSZ-UHFFFAOYSA-N	368.436	1.984	0	30	FDAC	
O=C(O)C[C@H]1S/C(=N/N=Cc2ccc(Br)s2)NC1=O	254821659	AFROSEMYZNHCMC-ZCFIWIBFSA-N	362.230	1.907	0	30	FDAC	
COCC(=O)CCn1c(=O)c(/C=C2\SC(=N)NC2=O)cc2ccccc21	1772715459	RZILVXLWIOIWQB-DHDCSXOGSA-N	371.418	1.746	0	30	FDAC	
O=C(Nc1ccc(N2CCOCC2)nc1)[C@@H]1CC(=O)N(Cc2ccco2)C1	19924951	JKVBZXVKWZAEAT-CQSZACIVSA-N	370.409	1.498	0	30	FDAC	
O=S1(=O)CC[C@@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)C1	4307537	IQLNUNCEUHOBNH-SNVBAGLBSA-N	358.466	1.276	0	30	FDAC	
O=C(O)COCC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1	3983526	FXHPJNUEXIGZRM-UHFFFAOYSA-N	358.797	1.661	0	30	FDAC	
C[C@H]1CN(C2=NCCN2S(=O)(=O)c2ccc(Cl)cc2)C[C@H](C)O1	20413141	VOHRQAQGDRXXDU-RYUDHWBXSA-N	357.863	1.810	0	30	FDAC	
COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1	44075558	YHRLBNMWLPNUFF-QONVVCGCSA-N	374.389	1.635	0	30	FDAC	
CC1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	2265352222	WRPJZKJQUDQVIN-KPRKPIBOSA-N	364.394	1.627	0	30	FDAC	
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(N)=O)C2(C)C)C(C)(C)C	77273783	MUNKKBLZOYMWMX-ZDEQEGDKSA-N	366.506	1.467	0	30	FDAC	in-vitro
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	16606195	JYGXADMDTFJGBT-HUQQSZEBSA-N	362.466	1.782	0	30	FDAC	
O[C@H]1C[C@]2(CCC[C@@H](n3cc(-c4ccccc4)nn3)[C@@H]2O)COC[C@H]1O	226077455	QRYIRNODMXUFBU-MTHXSQLBSA-N	359.426	1.160	0	30	FDAC	
CC(=O)OCC(COC(C)=O)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	31430859	WGSVNTFXSQAUAN-UHFFFAOYSA-N	354.275	1.397	0	30	FDAC	
N[C@@H]1CCCO[C@@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	419819622	UCXPTSXOVQRKIV-IAGOWNOFSA-N	363.433	1.187	0	30	FDAC	
COc1cc(C(=O)NC(C)C)cc(OC)c1OCCN1CCOCC1	31292034	LGZWEOJKQZVWPE-UHFFFAOYSA-N	352.431	1.553	0	30	FDAC	
CCC/C=C/C=C/C(O)=C1/C(=O)[C@@H](C[C@](O)(C(=O)O)C(C)C)N(C)C1=O	100044038	FQSWTHMMNDRFAI-YKYRDABTSA-N	365.426	1.983	0	30	FDAC	biogenic
N[C@H](CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(=O)O	38613692	PAJBBDCZSMDSFL-MRXNPFEDSA-N	367.405	1.674	0	30	FDAC	
COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=CN(C)C	1399140	FZWZDVHEARGAAO-UHFFFAOYSA-N	374.437	1.981	0	30	FDAC	
Nc1nc(N)nc(CCCCCCCCCCc2nc(N)nc(N)n2)n1	34320365	NJMHCYOBRBPKCZ-UHFFFAOYSA-N	360.470	1.291	0	30	FDAC	
COC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)n1C	1029519	YHTGWVOFCIZXRK-UHFFFAOYSA-N	352.368	1.019	0	30	FDAC	
NOCCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265339998	XMSMYLHGAOOAKY-PYKQWIPUSA-N	360.451	1.542	0	30	FDAC	
NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)ccc1Cl	1481940	UHLOVGKIEARANS-QZHINBJYSA-N	369.874	1.610	0	30	FDAC	world
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)C2C(=O)OC(C)(C)OC2=O)C1	2265327741	DURLTUWACMXUQE-JTQLQIEISA-N	355.387	1.655	0	30	FDAC	
Cc1ccc(S(=O)(=O)N2CC3=C(C2)[C@H]2CNS(=O)(=O)[C@@H]2CC3)cc1	503877408	BLAHAZOGZYPHSN-GDBMZVCRSA-N	368.480	1.008	0	30	FDAC	
NOCCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265339999	XMSMYLHGAOOAKY-XGBNDESESA-N	360.451	1.542	0	30	FDAC	
OC[C@@H]1O[C@@H](c2ccccc2)O[C@@H]2[C@H](CO)O[C@H](c3ccccc3)O[C@H]12	95921600	WZACICAIHONNQP-YDETXVTLSA-N	358.390	1.937	0	30	FDAC	in-vitro
COC(=O)C(Cc1c[nH]c2c(Cl)cccc12)(NC(C)=O)C(=O)OC	22001121	GLQSIKJODBLEIC-UHFFFAOYSA-N	352.774	1.585	0	30	FDAC	
CCC(=O)OC[C@@H](C(=O)O[C@H]1C[C@H]2[C@@H]3O[C@H]3[C@@H](C1)N2C)c1ccccc1	100374481	IDTQMAFSZYEUKJ-SGVZTEBKSA-N	359.422	1.879	0	30	FDAC	in-man
O=C(CSc1n[nH]c(=O)n1Cc1ccco1)c1ccc2c(c1)OCCO2	15923286	LLRSZRHGSLZKLH-UHFFFAOYSA-N	373.390	1.959	0	30	FDAC	
Cc1noc(C)c1-c1nc(CSc2n[nH]c(=O)n2-c2cccnc2)no1	8636741	CYEQJLXVLYNKKM-UHFFFAOYSA-N	371.382	1.903	0	30	FDAC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO	256005303	UUSXSTJTTPYVOV-KCYZZUKISA-N	357.491	1.876	0	30	FDAC	
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)[C@H](O)/C=C\C[C@H](C)OC2=O	585136294	BPOLRDGTYHVUAY-XXAGDPFUSA-N	364.394	1.392	0	30	FDAC	
COc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccc(C)cc2)cc1	1032844	TYSCEWJGMUHINR-CQSZACIVSA-N	351.424	1.722	0	30	FDAC	
C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1	26172940	KPXVCGPCRXEDLT-OAHLLOKOSA-N	359.470	1.540	0	30	FDAC	in-vitro
COc1cc(C(=O)CN2CCN(c3ncccn3)CC2)cc(OC)c1OC	95859913	WJUKAJNAZCTNFW-UHFFFAOYSA-N	372.425	1.507	0	30	FDAC	
NS(=O)(=O)c1ccc(NC(=O)C[C@H](CC(=O)O)c2ccccc2)cc1	1033276	LBDKPGOMIVLKLD-CYBMUJFWSA-N	362.407	1.921	0	30	FDAC	
Cn1c2c(c(=O)n(C)c1=O)[C@H]1c3c(ccc4ccccc34)OC[C@H]1CO2	33404058	BVABHBZKKZEGCF-SWLSCSKDSA-N	350.374	1.770	0	30	FDAC	
CC[C@]1(c2ccccc2)C(=O)N(C[C@@H](COC)OC(N)=O)C(=O)N=C1O	1998422	MQQPFLVCCBPWTI-YVEFUNNKSA-N	363.370	1.363	0	30	FDAC	
COCCOc1ncc(NC(=O)CSCC(=O)O)cc1C(F)(F)F	4307477	HPVDXKOBTSPAGF-UHFFFAOYSA-N	368.333	1.882	0	30	FDAC	
COC(=O)[C@H](C)SC1=NC(=Cc2ccc(-n3cncn3)cc2)C(=O)N1	2265276262	HDUDKMVYWDXVEP-JTQLQIEISA-N	357.395	1.389	0	30	FDAC	
OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@@H](c2ccccc2)O[C@H]1CO	5004185	FRNYWYUVZQQBQN-OROIIQQLSA-N	358.390	1.937	0	30	FDAC	biogenic
COC(=O)/C=C/[C@@H](OC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@]1(C)CO1	5167380	MBKQCBOAVJHAAM-SUCNGJPUSA-N	361.394	1.164	0	30	FDAC	
Cc1ccc(S(=O)(=O)n2ccc(B(O)OC(C)(C)C(C)(C)O)c2)cc1	200336797	WZPNADFLSKEFEP-UHFFFAOYSA-N	365.260	1.287	0	30	FDAC	
BrOc1nc(OBr)nc(OBr)n1	114809429	XTSLGRNOAMGWRH-UHFFFAOYSA-N	365.763	1.938	0	30	FDAC	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO	230455344	ACSFOIGNUQUIGE-GZHTXAPUSA-N	364.482	1.862	0	30	FDAC	
CC(C)(C)OC(=O)N1CCc2c(ncn2CC(=O)O)C12CCOCC2	1554692737	UHQQRYKYEPHTMG-UHFFFAOYSA-N	351.403	1.767	0	30	FDAC	
CCOC(=O)C12CC(CN)(C1)OC21CCN(C(=O)OC(C)(C)C)CC1	1554713287	XFSBUOYBODRWNX-UHFFFAOYSA-N	354.447	1.827	0	30	FDAC	
COc1cccc2c(=O)n3c(nc12)CN(CCO)C(=O)c1ccccc1-3	39124468	UQBIAOKMPMWTMP-UHFFFAOYSA-N	351.362	1.342	0	30	FDAC	
Nc1ccc(NC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1C(=O)O	33608405	AYJSFXBARFQKLV-UHFFFAOYSA-N	351.340	1.858	0	30	FDAC	
COC(=O)[C@]1(C(F)(F)F)N=C(c2ccccc2)OC(N2CCOCC2)=N1	3103558	HDVVINODZDCVOT-HNNXBMFYSA-N	371.315	1.583	0	30	FDAC	
OC[C@H]1O[C@@H](c2ccccc2)O[C@@H]2[C@@H](CO)O[C@@H](c3ccccc3)O[C@H]12	96336211	WZACICAIHONNQP-BZIXAJQCSA-N	358.390	1.937	0	30	FDAC	
CS(=O)(=O)c1ccc(N2C(=O)N[C@@H](C(=O)O)[C@H]2c2ccccc2)cc1	95616913	QFNCQUGYBUFRRS-HUUCEWRRSA-N	360.391	1.814	0	30	FDAC	
O=C1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@]1(O)Cc1ccc2c(c1)OCO2	14646951	OTWLSQPCSOEBAY-JLTOFOAXSA-N	370.357	1.833	0	30	FDAC	biogenic
N[C@@H](CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(=O)O	38613690	PAJBBDCZSMDSFL-INIZCTEOSA-N	367.405	1.674	0	30	FDAC	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\NC(=O)NC3=O)cc2)cc1	2152079	IACNVOLONDHQLU-GDNBJRDFSA-N	358.375	1.943	0	30	FDAC	
O=C(CN1CCOCC1)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21	98023277	IZQDTPBULZKVKM-FOIQADDNSA-N	354.406	1.996	0	30	FDAC	
C[C@@H](O)COC(COC[C@H](C)/C=C/C(=O)O)COC[C@H](C)/C=C/C(=O)O	141689109	LXNUAQFJXYLDPQ-WWQKLYMKSA-N	374.430	1.339	0	30	FDAC	
O=C(O)[C@H]1CC[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	4324287	PCSHFVUGVKNMAP-NEPJUHHUSA-N	357.332	1.860	0	30	FDAC	
COC(=O)[C@@H](C)SC1=NC(=Cc2ccc(-n3cncn3)cc2)C(=O)N1	2265276263	HDUDKMVYWDXVEP-SNVBAGLBSA-N	357.395	1.389	0	30	FDAC	
CC(C)(C)OC(=O)NCCSSCCNC(=O)CCC(=O)O	218906495	ZDIJUJORRFBJFP-UHFFFAOYSA-N	352.478	1.874	0	30	FDAC	
OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@@H](c2ccccc2)O[C@@H]1CO	17838216	FRNYWYUVZQQBQN-ROMHJBHXSA-N	358.390	1.937	0	30	FDAC	biogenic
CCOC(=O)[C@@H](O)[C@H](O)[C@H]1CCCCN1C(=O)OCc1ccccc1	22058755	JBZWZAYRGSPQQL-OAGGEKHMSA-N	351.399	1.463	0	30	FDAC	in-vitro
C[C@H](O)COC(COC[C@H](C)/C=C/C(=O)O)COC[C@H](C)/C=C/C(=O)O	141688738	LXNUAQFJXYLDPQ-MVDIQKMZSA-N	374.430	1.339	0	30	FDAC	
CCOC(=O)C1=C(C)NC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	100255523	LBAABJKHYLDEFP-CQSZACIVSA-N	374.393	1.775	0	30	FDAC	
CC(C)(C)NS(=O)(=O)c1ccccc1B(O)OC(C)(C)C(C)(C)O	230487437	FYLOGNIQCXFSCS-UHFFFAOYSA-N	357.281	1.017	0	30	FDAC	
O=C(O)COCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265340000	ZUSCWCLYZYDTQN-BGTMTDRBSA-N	359.419	1.736	0	30	FDAC	
Cc1cn(C)/c(=N/C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	575346369	FKCKPQZEMYTSCC-NXVVXOECSA-N	365.436	1.383	0	30	FDAC	in-vitro
CSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1CN1CCOCC1	1386704	YMBYTPQLOCQMSL-UHFFFAOYSA-N	361.423	1.607	0	30	FDAC	
N[C@H]1CCCO[C@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	419819623	UCXPTSXOVQRKIV-IRXDYDNUSA-N	363.433	1.187	0	30	FDAC	
CCc1ccc(S(=O)(=O)NC[C@H](O)COc2ccc(OC)cc2)cc1	1032845	HMDQOVRQIRUHJA-HNNXBMFYSA-N	365.451	1.976	0	30	FDAC	
C[C@H](O)COC(COC[C@@H](C)/C=C/C(=O)O)COC[C@@H](C)/C=C/C(=O)O	238791015	LXNUAQFJXYLDPQ-SCJSQREOSA-N	374.430	1.339	0	30	FDAC	
O=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)c1ccc(F)cc1	1034375	MHOFOUDSGLVIDT-UHFFFAOYSA-N	369.395	1.444	0	30	FDAC	
Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)c1c(C)nn(C)c1C	1034900	PAVJOHPFRCLXME-UHFFFAOYSA-N	360.443	1.405	0	30	FDAC	
CC(C)(C)OC(=O)NCc1cncc(B(O)OC(C)(C)C(C)(C)O)c1	204052911	NGQICYKHVPQMPB-UHFFFAOYSA-N	352.240	1.360	0	30	FDAC	
Cn1c(NC2CCCC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C	1035295	ZXJCXQIGRNJXKA-UHFFFAOYSA-N	371.416	1.976	0	30	FDAC	
Cn1nc(C(F)(F)F)c2c1S(=O)(=O)CCN(C(=O)OC(C)(C)C)C2	1614976775	KHKDMHGYFQRAND-UHFFFAOYSA-N	369.365	1.963	0	30	FDAC	
O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@]1(O)Cc1ccc2c(c1)OCO2	14646947	OTWLSQPCSOEBAY-VBKZILBWSA-N	370.357	1.833	0	30	FDAC	biogenic
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)[C@@H](O)CO	96030585	LCOVYWIXMAJCDS-OCHQKFOUSA-N	362.466	1.349	0	30	FDAC	
O=C1NCCN1CCN(C[C@H](O)c1ccccc1)C[C@H](O)c1ccccc1	4324736	PMAXVTXGRFLVMC-PMACEKPBSA-N	369.465	1.781	0	30	FDAC	
O=S(=O)(C[C@@H](O)CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	1042353	CUVWOVPGJYQTMM-CYBMUJFWSA-N	374.867	1.949	0	30	FDAC	
COC(=O)C1=C(N)OC2=C(CC(=O)C(C)(C)C2)[C@]12C(=O)Nc1ccccc12	4377890	WKVOHKRSGMPUFZ-FQEVSTJZSA-N	368.389	1.893	0	30	FDAC	
COc1ccc2c(c1OC)N=C(NC(=O)c1ccccn1)N1CCN=C21	108646860	IVMWLPMKNSOUJU-UHFFFAOYSA-N	351.366	1.592	0	30	FDAC	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1nccnc1C(=O)O)CC2	4325338	XPQDHXJAORRQIH-SNVBAGLBSA-N	357.366	1.952	0	30	FDAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO	263584483	UUSXSTJTTPYVOV-JYYAWHABSA-N	357.491	1.876	0	30	FDAC	
O=C(NCS(=O)(=O)c1ccccc1)NCS(=O)(=O)c1ccccc1	33606682	LXVYBJVWOGJFJO-UHFFFAOYSA-N	368.436	1.148	0	30	FDAC	
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]21	78927315	VRFOIPNJKUIHCS-YIDVYQOGSA-N	351.399	1.442	0	30	FDAC	in-vitro
COC(=O)Cc1c(C)ncnc1OCC(=O)Nc1ccc2c(c1)OCCO2	4333782	LDAZZTHNJNPJJO-UHFFFAOYSA-N	373.365	1.289	0	30	FDAC	
NCCC(=O)NC[C@H]1CCCCN1C(=O)[C@@H]1Cc2cc(Cl)ccc2O1	262738763	DCUCGHTXZNSXHU-ZBFHGGJFSA-N	365.861	1.490	0	30	FDAC	
N=C(N)c1ccc(-c2ccc(OC[C@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cc1	4216348	IKZACQMAVUIGPY-JKSUJKDBSA-N	367.405	1.996	0	30	FDAC	
COc1cccc2c1[C@]1(C)CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@@H](N4C)[C@](C)(C2)N31	223699628	OXRFEVHLAOHXCK-NBDFASIVSA-N	358.438	1.671	0	30	FDAC	
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](COS(=O)(=O)O)c1ccccc1)C2	111386627	GMLBHJMTVBLXLJ-DZKIICNBSA-N	369.439	1.758	0	30	FDAC	
O=S(=O)(Nc1cc(Br)cnc1Cl)N1CCOCC1	113155191	UBTFUNJLLDUQLZ-UHFFFAOYSA-N	356.629	1.486	0	30	FDAC	
O=C1CN(CCCCCCCCCCCCN2CC(=O)NC2=O)C(=O)N1	38647483	BMYCTFIMDMGMEA-UHFFFAOYSA-N	366.462	1.991	0	30	FDAC	
Cc1ncc(C[n+]2csc(CCOC(=O)c3cccnc3)c2C)c(N)n1	5419419	YOHMUNNVWKUOCH-UHFFFAOYSA-N	370.458	1.867	0	30	FDAC	
CCOC(=O)c1csc(-c2cn(-c3ccccc3)c(=O)n(C)c2=O)n1	1039739	ZTZYIADWJFNRQH-UHFFFAOYSA-N	357.391	1.836	0	30	FDAC	
O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccccn2)s1	1033419	XERCIOAOXFGJIX-LBPRGKRZSA-N	351.453	1.757	0	30	FDAC	
CC[C@@]1(c2ccccc2)C(=O)N(C[C@H](COC)OC(N)=O)C(=O)N=C1O	1998425	MQQPFLVCCBPWTI-PXAZEXFGSA-N	363.370	1.363	0	30	FDAC	
Cc1ccc(S(=O)(=O)NN[C@@H]2CS(=O)(=O)c3ccccc32)cc1	4362763	KGSVIBJKHNMHNX-CQSZACIVSA-N	352.437	1.307	0	30	FDAC	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1N1CCOCC1	1034438	YADRROOYSRIEKA-UHFFFAOYSA-N	365.389	1.758	0	30	FDAC	
CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](F)[C@H]1OC(C)=O	585662500	SYXLNQJSHVLYRK-KCYZZUKISA-N	354.330	1.710	0	30	FDAC	
CC(C)(C)OC(=O)N1CC[C@@H](S(=O)(=O)c2ccc(C(N)=O)cc2)C1	89223519	DSDPWTZGVQLIBD-CYBMUJFWSA-N	354.428	1.569	0	30	FDAC	
CCN1C(=O)C(=Cc2ccc(NC(C)=O)cc2)SC1=Nn1cnnc1	1398946	MDVUXDKWTXTFDS-UHFFFAOYSA-N	356.411	1.992	0	30	FDAC	
CS(=O)(=O)c1ccc(N2C(=O)N[C@H](C(=O)O)[C@@H]2c2ccccc2)cc1	95616916	QFNCQUGYBUFRRS-GJZGRUSLSA-N	360.391	1.814	0	30	FDAC	
CC(C)c1cccc(C(C)C)c1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2265362105	JZSJIASBMOIIKI-FEZYCPBGSA-N	354.399	1.204	0	30	FDAC	
CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1	95080464	KMBMBXBOERKSEQ-HUUCEWRRSA-N	369.439	1.643	0	30	FDAC	
COC(=O)[C@@]1(C(F)(F)F)N=C(c2ccccc2)OC(N2CCOCC2)=N1	3103557	HDVVINODZDCVOT-OAHLLOKOSA-N	371.315	1.583	0	30	FDAC	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@@H]1[C@H](C(=O)O)C[C@H](O)C[C@H]12	257510840	PESWLPIIHLYDJT-WTEZMMTQSA-N	362.378	1.951	0	30	FDAC	biogenic
CNS(=O)(=O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O	1044319	JGARIAHQVJOSGJ-UHFFFAOYSA-N	355.393	1.126	0	30	FDAC	
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)=C(Cl)Cl	33611017	BYMMCVVSJVRBBG-SCZZXKLOSA-N	369.588	1.991	0	30	FDAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2	1029734	YHNCXWIBSIAUIQ-UHFFFAOYSA-N	367.379	1.890	0	30	FDAC	
N[C@H]1CCCO[C@@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	419819621	UCXPTSXOVQRKIV-DLBZAZTESA-N	363.433	1.187	0	30	FDAC	
Cc1cnc(NC(=O)C2=C(O)c3c(O)cccc3S(=O)(=O)N2C)s1	96347222	QQKLZJSQYNDETQ-UHFFFAOYSA-N	367.408	1.657	0	30	FDAC	
O=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	4324290	PCSHFVUGVKNMAP-NWDGAFQWSA-N	357.332	1.860	0	30	FDAC	
O=C(CSc1n[nH]c(=O)n1-c1cccnc1)c1ccc2c(c1)OCCO2	1033991	GWGBAPCAMDLVGJ-UHFFFAOYSA-N	370.390	1.702	0	30	FDAC	
COC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O	263583991	HHNUCZMLSVIOLG-KRWDZBQOSA-N	368.389	1.942	0	30	FDAC	
OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O	18162961	ZQSTWOIIMKNFPE-DSPGLSBSSA-N	368.821	1.051	0	30	FDAC	
CC[C@@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F	888085037	JKDGKIBAOAFRPJ-WDBKCZKBSA-N	361.373	1.584	0	30	FDAC	
COC(=O)C1=C(N)OC2=C(CC(=O)C(C)(C)C2)[C@@]12C(=O)Nc1ccccc12	4377891	WKVOHKRSGMPUFZ-HXUWFJFHSA-N	368.389	1.893	0	30	FDAC	
OCC1(CO)CSC(Nc2ccc(I)cc2)=N1	1041486	KCBWGVILRDPUSV-UHFFFAOYSA-N	364.208	1.529	0	30	FDAC	
O=C(O)COCC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1	4324344	ICUNOCHWKQOXPD-UHFFFAOYSA-N	359.260	1.473	0	30	FDAC	
CCOC(=O)/C(=C(/C)N)[C@@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	1026894	IFBQZRWWFDUXLG-HNDQUVLASA-N	374.393	1.539	0	30	FDAC	
O=C(OCCOCCOC(=O)C(=O)c1ccccc1)C(=O)c1ccccc1	114346714	FIOCEWASVZHBTK-UHFFFAOYSA-N	370.357	1.855	0	30	FDAC	
C=C1[C@@H](O)[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C\[C@@H]2[C@H](C[C@H]1O)C2(C)C	390835456	NVDZRSWQWPPKAI-CZEQXWRGSA-N	350.455	1.204	0	30	FDAC	
NC(=O)C1CCN(C[C@@H](O)COc2ccc(-c3csnn3)cc2)CC1	4324901	IQONTMOWYWNGJH-CQSZACIVSA-N	362.455	1.142	0	30	FDAC	
NS(=O)(=O)c1cc(Br)ccc1I	1040980	VDMMQNKGIWVTGX-UHFFFAOYSA-N	361.986	1.701	0	30	FDAC	
O=S(=O)(O)c1ccc(O)c(Cc2cc(S(=O)(=O)O)ccc2O)c1	38645416	ANDAIHNNGUNSPQ-UHFFFAOYSA-N	360.365	1.182	0	30	FDAC	
Cc1cc(C)[n+](NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1	5765093	PNDYDXDNOWKEBO-UHFFFAOYSA-O	354.839	1.584	0	30	FDAC	in-man
CCNC(=N)Nc1nc2c(c(N3CCOCC3)n1)CN(c1ccccc1)C2	536554714	YVCCWJPAOMCEJZ-UHFFFAOYSA-N	367.457	1.790	0	30	FDAC	
COc1cccc2c1c(NS(=O)(=O)c1cccc3nonc13)nn2C	1032288	ZZGVLQAKFYIUHN-UHFFFAOYSA-N	359.367	1.919	0	30	FDAC	
COc1ccc2c(CC(=O)NCCCC[C@H](N)C(=O)O)cc(=O)oc2c1	217731147	QRFZXDIMTUJAAN-AWEZNQCLSA-N	362.382	1.043	0	30	FDAC	
CC(C)(C)OC(=O)NCc1cnccc1B(O)OC(C)(C)C(C)(C)O	384098363	DNRPXCBTMWWHGP-UHFFFAOYSA-N	352.240	1.360	0	30	FDAC	in-vitro
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](COS(=O)(=O)O)c1ccccc1)C2	255974429	GMLBHJMTVBLXLJ-OFQRWUPVSA-N	369.439	1.758	0	30	FDAC	
CCOC(=O)[C@@H](C#N)[C@@]1(CC(=O)OCCC#N)C(=O)Nc2ccccc21	96332088	NDEWBIJJSJBVCK-ACJLOTCBSA-N	355.350	1.426	0	30	FDAC	
COC(=O)/C=C1/NC[C@H](OC(=O)c2ccc(C(C)(C)C)cc2)CNC1=O	4371383	DNGYJPRYDAKWBQ-AHSSXEFNSA-N	360.410	1.286	0	30	FDAC	
O=C(O)c1ccccc1-c1ccccc1C(=O)NCCN1CCNC1=O	4324842	NBQZWSASTCGCDN-UHFFFAOYSA-N	353.378	1.807	0	30	FDAC	
O=C(CN1C(=O)c2ccccc2C1=O)NCc1cc(F)cc2c1OCOC2	1034432	LGUPHWQUXVROKT-UHFFFAOYSA-N	370.336	1.605	0	30	FDAC	
CN(C)C(=O)[C@H]1CC[C@@H](CS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1	885163430	XZMOILKBCPERPJ-RWMBFGLXSA-N	362.492	1.429	0	30	FDAC	
CC(=O)Nc1ccc(S(=O)(=O)NNc2ncnc3sccc23)cc1	1027256	HPLMIOJDTKVKPA-UHFFFAOYSA-N	363.424	1.955	0	30	FDAC	
CN(C(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	7688373	SVEXWTOZCLVIEL-UHFFFAOYSA-N	350.378	1.444	0	30	FDAC	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H](S(=O)(=O)c2cccc(C(N)=O)c2)C1	89223512	FHNZVXCONNVBGK-CYBMUJFWSA-N	354.428	1.569	0	30	FDAC	
CN1[C@H]2CC[C@H]1CC(NC(=O)CS(=O)(=O)c1ccc(F)cc1F)C2	100243841	YEQMLBSOELXOFQ-STQMWFEESA-N	358.410	1.480	0	30	FDAC	
NS(=O)(=O)c1ccc(I)cc1Br	238625955	AUZURGTZZGNJFR-UHFFFAOYSA-N	361.986	1.701	0	30	FDAC	in-vitro
CCOC(=O)c1ccc(-n2nnc(/C=C/C=C/N3CCOCC3)n2)cc1	59593605	JAJZKBCDNGHCHI-OXWOXFIQSA-N	355.398	1.698	0	30	FDAC	
COC(=O)[C@@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	39094383	FLUZWIRUXDMVNJ-CYBMUJFWSA-N	352.387	1.979	0	30	FDAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CCc1ccc(Cl)c(Cl)c1)CN2	4381424	OJEHYDRILOJJLH-UHFFFAOYSA-N	369.252	1.819	0	30	FDAC	
CCOC(=O)C1=C(C)NC(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	1026925	LBAABJKHYLDEFP-AWEZNQCLSA-N	374.393	1.775	0	30	FDAC	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)[C@@H](O)/C=C\C[C@@H](C)OC2=O	2265356113	BPOLRDGTYHVUAY-QXDPVQJOSA-N	364.394	1.392	0	30	FDAC	
CCCCCCOCCOCCOCCOCCOP(=O)(O)O	5820327	ZCJFTNUEUAISRV-UHFFFAOYSA-N	358.368	1.742	0	30	FDAC	
NS(=O)(=O)c1ccc(N2CN(c3ccccc3)CC2=O)c(Cl)c1	2004652	RDRUUAYFDUPERA-UHFFFAOYSA-N	351.815	1.798	0	30	FDAC	
CCOC(=O)c1nc2n(n1)C1(CCN(C(=O)OC(C)(C)C)CC1)COC2	110915371	RCSRSDLXSGJVJN-UHFFFAOYSA-N	366.418	1.711	0	30	FDAC	in-vitro
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	83291949	BSVNAPJPBOKGSU-OQCGIQJESA-N	362.466	1.638	0	30	FDAC	biogenic
Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@H]1CO2	33404060	BVABHBZKKZEGCF-WFASDCNBSA-N	350.374	1.770	0	30	FDAC	
[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2cc(O)cc(O)c2)C1=O	38609612	LKOOWRZLGFGMEY-UHFFFAOYSA-N	358.331	1.746	0	30	FDAC	
Cn1cnc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1	1030022	DNKDJABXODQRDR-UHFFFAOYSA-N	358.464	1.346	0	30	FDAC	
CCOC(=O)[C@@H]1CC[C@H](C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1	95080463	KMBMBXBOERKSEQ-GASCZTMLSA-N	369.439	1.643	0	30	FDAC	
Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc2ncccc2c1	1040235	AZBOMXDLBDGLSI-UHFFFAOYSA-N	369.450	1.981	0	30	FDAC	
COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)c2ccccc2)cc1	1032754	LJIDJCREAALYBO-KRWDZBQOSA-N	367.405	1.665	0	30	FDAC	
C=C(C)C(=O)OCCOC(=O)c1c(C[C@H](O)CCl)cccc1C(=O)O	33986516	XNXYNGQBOWXCJQ-LBPRGKRZSA-N	370.785	1.803	0	30	FDAC	
CCOC(=O)C/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(=O)OCC	38605762	XNVPROHJLYURRG-FOWTUZBSSA-N	358.372	1.218	0	30	FDAC	
CCOC(=O)CCN1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1=O	2265364180	QFEJOKCOAQTXLN-IUODEOHRSA-N	359.430	1.584	0	30	FDAC	
CC[C@H]1[C@H](F)C(=O)N[C@H]1COc1nccc2cc(C(N)=O)c(OC)cc12	888085035	JKDGKIBAOAFRPJ-DGFSRKRXSA-N	361.373	1.584	0	30	FDAC	
CO[C@@]1(C)O[C@@H]2[C@H](O[C@]1(C)OC)[C@H](OCc1ccccc1)OC[C@H]2O	575627429	JSGIPCRVIQCDPG-YLALRLGGSA-N	354.399	1.430	0	30	FDAC	in-vitro
O[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O	25668477	LEJLVYJUXVHIJN-CPPNMTBBSA-N	358.390	1.764	0	30	FDAC	in-vitro
Cc1c(NC(=O)[C@@H](N)Cc2ccccc2)c(=O)n(-c2ccccc2)n1C	95851457	WTJPUXLQJJVGOF-KRWDZBQOSA-N	350.422	1.993	0	30	FDAC	
O=c1n(CC=C(F)F)c(=O)n(CC=C(F)F)c(=O)n1CC=C(F)F	5112844	NVNLYDHRKLFDMW-UHFFFAOYSA-N	357.210	1.513	0	30	FDAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	146447985	UUSXSTJTTPYVOV-DLTWYDFYSA-N	357.491	1.876	0	30	FDAC	
NC(=O)C1CCN(C[C@H](O)COc2ccc(Br)cc2)CC1	4324507	FIVFRYRMPNZPLS-ZDUSSCGKSA-N	357.248	1.386	0	30	FDAC	
O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1	3083014	DWFNXYCHCTUUJV-UHFFFAOYSA-N	363.888	1.706	0	30	FDAC