smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)OC(=O)N1CC(C(=O)C2CCCCC2)C1	115821895	DAYDMSRERRPNQV-UHFFFAOYSA-N	267.369	3.003	0	30	CGAC	
COc1ccc(C(=O)Nc2nccc3ccccc23)cc1	32173574	KTTZYLSJRJGJIS-UHFFFAOYSA-N	278.311	3.496	0	30	CGAC	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1	155177	CTUZRZDIZZPBCI-GFCCVEGCSA-N	295.342	3.456	0	30	CGAC	
Cc1ccc([C@@H](Nc2ccc(F)cc2)C(=O)O)cc1	4264442	DMUQEESBLUEEEA-CQSZACIVSA-N	259.280	3.372	0	30	CGAC	
COc1ccc([C@@H]2C[C@H](O)c3ccccc3O2)cc1	32170957	NIGRNYYYGGSFAC-HOCLYGCPSA-N	256.301	3.252	0	30	CGAC	
CC(C)NC(=O)N(Cc1cccnc1)Cc1cccs1	77073	XPAAPZDXGMFLIB-UHFFFAOYSA-N	289.404	3.263	0	30	CGAC	
CSC[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2C1	142908107	BHDLEAVQICQCHC-RIEGTJTDSA-N	272.417	3.149	0	30	CGAC	in-vitro
Oc1cccc(Nc2ccc(Nc3cccc(O)c3)nn2)c1	9278	GYNDFOLSPPBBIK-UHFFFAOYSA-N	294.314	3.375	0	30	CGAC	
c1cc2c(cc1COCc1ccc3c(c1)CCO3)CCO2	4324774	WUVVDTZWULNDJA-UHFFFAOYSA-N	282.339	3.273	0	30	CGAC	
CN(CCC(F)(F)F)[C@H](CN)c1ccc(Cl)cc1	88416398	IREOTOGWSYTZAH-LLVKDONJSA-N	280.721	3.224	0	30	CGAC	in-vitro
N[C@H](c1cccc(C(F)(F)F)c1)C1CCOCC1	69309412	DQVBLMWUVHUBEG-LBPRGKRZSA-N	259.271	3.132	0	30	CGAC	
O=C(O)[C@H]1C[C@]12CCc1cc(-c3cccnc3)ccc12	1535184679	AQRDPNPDKFVLPN-WBVHZDCISA-N	265.312	3.037	0	30	CGAC	
CSC1=NCCN1C(=O)c1ccc(Cl)c(Cl)c1	144786	DEOCUWBZLIAOQV-UHFFFAOYSA-N	289.187	3.168	0	30	CGAC	
Cc1cc(=O)c2c(O)cc(O)c(CCC(C)C)c2o1	33847016	XBBBJUHEVOLRKC-UHFFFAOYSA-N	262.305	3.101	0	30	CGAC	
c1ccc(-c2cc3ncccc3n2C2CCNCC2)nc1	607717045	JOXJGINRGCIVTR-UHFFFAOYSA-N	278.359	3.023	0	30	CGAC	
COc1cc(NC(=O)OC(C)(C)C)cc(OC)c1OC	111422	BUCFRDYWNZPFJQ-UHFFFAOYSA-N	283.324	3.059	0	30	CGAC	
CC(C)(C)SCC(=O)c1ccc2c(c1)CCC(=O)N2	132415	ZZWISHBZUFLIJX-UHFFFAOYSA-N	277.389	3.286	0	30	CGAC	
Cc1cccc(NC(=S)NCc2ccc3c(c2)CCO3)c1	113603	FUVQYLDHPYEUAN-UHFFFAOYSA-N	298.411	3.417	0	30	CGAC	
Cc1cc(-c2nnc(-c3ccc(C(F)(F)F)cn3)o2)no1	124398	MWQDCYVVIUCGCG-UHFFFAOYSA-N	296.208	3.114	0	30	CGAC	
CCOC(=O)C(F)(F)c1ccccc1OC(C)C	129712317	URQXCAGYDKVLRV-UHFFFAOYSA-N	258.264	3.129	0	30	CGAC	
Cc1ccc(Br)cc1CN1CCCC1	306388670	VCHPEALRCKKIIX-UHFFFAOYSA-N	254.171	3.353	0	30	CGAC	
OCc1cnc(-c2ccc(C(F)(F)F)cc2)s1	45206515	TUPCPLAZPPJKNE-UHFFFAOYSA-N	259.252	3.321	0	30	CGAC	
CC(C)(C)OC(=O)NC[C@H](O)c1ccc2ccccc2c1	59237486	WCGMORNUMWJZGG-HNNXBMFYSA-N	287.359	3.398	0	30	CGAC	
Fc1ccccc1C=NNc1ncnc2ccccc12	13142785	SGOWWQCVOISXNM-UHFFFAOYSA-N	266.279	3.215	0	30	CGAC	
O=C(O)CCSc1cccc(C(F)(F)F)c1	161519	ZNKUIBPDLQBUGJ-UHFFFAOYSA-N	250.241	3.272	0	30	CGAC	
Nc1nccc2c(Br)ccc(Cl)c12	123728212	MRANBMMEONLDDA-UHFFFAOYSA-N	257.518	3.233	0	30	CGAC	
CN(C)C=CC(=O)Nc1ccc(Cl)cc1Cl	2265233836	KCBBLWLEDDNIJF-UHFFFAOYSA-N	259.136	3.007	0	30	CGAC	
COc1ccc2c(c1C)NCC[C@@H]2NC(=O)OC(C)(C)C	888084800	WGCCAXTXROHGBO-LBPRGKRZSA-N	292.379	3.385	0	30	CGAC	
COc1cc(-c2cc3cccnc3[nH]2)cc(OC)c1OC	21299407	NEQKSBDHSHYVJV-UHFFFAOYSA-N	284.315	3.256	0	30	CGAC	
CCc1ccc(Br)nc1Br	238348359	BIVXQNUVVKUURK-UHFFFAOYSA-N	264.948	3.169	0	30	CGAC	
CCOC(=O)c1cn2c(-c3ccc(F)cc3)csc2n1	9238647	CDULHIDCLSAAHJ-UHFFFAOYSA-N	290.319	3.379	0	30	CGAC	
COc1ccc([C@H]2C[C@H]2C(C)=NOC(=O)C2CC2)cc1	4013410	DXYXCZMVQSUPJD-LSDHHAIUSA-N	273.332	3.128	0	30	CGAC	
O=c1nc(-c2ccccc2)[nH]nc1/C=C/c1ccccc1	5177907	KJAZQTJRDGILAZ-VAWYXSNFSA-N	275.311	3.002	0	30	CGAC	
COc1c(C)cnc(COc2ccccc2C=O)c1C	20031035	VWYJLUOCDUQNBT-UHFFFAOYSA-N	271.316	3.099	0	30	CGAC	
O=C(O)c1ccc(-n2ccc3cc(C(=O)O)ccc32)cc1	95934581	BJHWREWVNAYEAK-UHFFFAOYSA-N	281.267	3.027	0	30	CGAC	
CC(C)(CO)NC(=S)Nc1cc(Cl)ccc1Cl	71841	LKNADBHZHUAOAX-UHFFFAOYSA-N	293.219	3.051	0	30	CGAC	
COC(=O)c1ccc(C(=O)OC)c(-c2ccc(C)cc2)c1	6071152	LETKDZPIJVKUHW-UHFFFAOYSA-N	284.311	3.235	0	30	CGAC	
C[C@H](Oc1c(Cl)cccc1Cl)C(=O)C=CN(C)C	6762995	AHZPESLRRNYVFQ-VIFPVBQESA-N	288.174	3.405	0	30	CGAC	
CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1	2040106	VBLJFQYCTRKKKF-UHFFFAOYSA-N	288.284	3.468	0	30	CGAC	biogenic,in-vitro
COCCCNC(=S)Sc1ccc(Cl)cc1	3135250	ZMQHFKSOAVKDBF-UHFFFAOYSA-N	275.826	3.343	0	30	CGAC	
CCOc1ccc(NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	100234615	DHJQJLYTNQBDQZ-SLEUVZQESA-N	288.416	3.336	0	30	CGAC	
CCCc1cc(=O)c2ccc(Br)cc2[nH]1	32099917	BBRHDLKKINDCCM-UHFFFAOYSA-N	266.138	3.243	0	30	CGAC	
CC(C)(C)OC(=O)COc1cccc(Br)c1	95082572	PLZRSYUTLFVTRV-UHFFFAOYSA-N	287.153	3.170	0	30	CGAC	
CSc1nsc(SC)c1Br	32266256	GYXVBVDIRGSUBQ-UHFFFAOYSA-N	256.215	3.349	0	30	CGAC	
FC(F)(F)c1cnc2c(Br)c[nH]c2c1	44713066	ZWSQHBHPRJKUFU-UHFFFAOYSA-N	265.032	3.344	0	30	CGAC	
FC1(F)CCCc2nc(Br)sc21	220901872	PKFYTXUBKKMDJW-UHFFFAOYSA-N	254.099	3.334	0	30	CGAC	
COc1cccc(-c2coc3cc(O)ccc3c2=O)c1	162916	SVIVXHGAPCFWCS-UHFFFAOYSA-N	268.268	3.174	0	30	CGAC	
Cc1oc2c3c(c(O)cc2c1Cl)C[C@H](O)C(C)(C)O3	6068954	CSOSGESOTJZIBX-JTQLQIEISA-N	282.723	3.175	0	30	CGAC	biogenic
O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)C1CC1	153713	APVCLPNLSIOMNZ-UHFFFAOYSA-N	285.372	3.004	0	30	CGAC	
COC(=O)c1cc(Cl)c(F)c(Br)c1	98095456	STVZULQGNOBXRN-UHFFFAOYSA-N	267.481	3.028	0	30	CGAC	
Cc1nc(Cl)nc2cc(Br)ccc12	238534542	GAYUMQQOCISWOZ-UHFFFAOYSA-N	257.518	3.354	0	30	CGAC	
Cc1cc2nc(C)c(CC=Cc3ccccc3)c(O)n2n1	2265270064	JUJADTOJYLJPBE-UHFFFAOYSA-N	279.343	3.308	0	30	CGAC	
Cc1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1	114829	ZALHYHBETCQBJX-UHFFFAOYSA-N	286.356	3.277	0	30	CGAC	
COCCCNC(=S)Nc1cccc2ccccc12	3180977	RLQMXMDNOIWIDL-UHFFFAOYSA-N	274.389	3.163	0	30	CGAC	
CCC[C@]12CCN(C)[C@H]1CCc1ccc(OC)cc12	3623692	YAQZDGJQTNHDBP-DLBZAZTESA-N	259.393	3.383	0	30	CGAC	
COc1ccc([C@@H]2C[C@@H](O)c3ccccc3O2)cc1	32170952	NIGRNYYYGGSFAC-ZBFHGGJFSA-N	256.301	3.252	0	30	CGAC	
CCOC(=O)c1sc(N)nc1-c1ccccc1Cl	39294937	INPISOQRBZNZTR-UHFFFAOYSA-N	282.752	3.222	0	30	CGAC	
O=C(O)[C@@H]1CCN(c2ccccc2)[C@H]1c1ccc(F)cc1	40442843	PHLLIAYLLUZXFS-CVEARBPZSA-N	285.318	3.478	0	30	CGAC	
CCN(CC)C1=NC(=O)C(=Cc2ccc(F)cc2)S1	4107641	ORKXTGFWYBKNJW-UHFFFAOYSA-N	278.352	3.138	0	30	CGAC	
COc1cccc(NC(=O)NCc2ccccc2)c1C	171228	CPUSWTJNEIFKRG-UHFFFAOYSA-N	270.332	3.325	0	30	CGAC	
O=C(Nc1ccc(F)cc1F)NC1Cc2ccccc2C1	171392	AMEORLWPOCCGBK-UHFFFAOYSA-N	288.297	3.254	0	30	CGAC	
O=C(OCCSc1ccccn1)c1ccccc1	6136738	UDTWJZYGGARKSQ-UHFFFAOYSA-N	259.330	3.031	0	30	CGAC	
O=C1Nc2c(Br)cccc2C2(CCCC2)N1	39711908	JKGBRRWQIJENFV-UHFFFAOYSA-N	281.153	3.354	0	30	CGAC	
CN(CC[C@@H](N)c1cccs1)C(=O)OC(C)(C)C	406762636	MZFWCBSIPZKVKZ-SNVBAGLBSA-N	270.398	3.005	0	30	CGAC	
COC(=O)[C@@H]1O[C@@]1(C)/C=C/[C@@H]1C(C)=CCCC1(C)C	6041218	WOCOGWMEEYJGLH-ZRVQTDGNSA-N	264.365	3.256	0	30	CGAC	
C[C@H]1CN(Sc2nc3ccccc3s2)C[C@@H](C)O1	6031210	DNPSGCQXSGVQSK-AOOOYVTPSA-N	280.418	3.413	0	30	CGAC	
C[C@@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	1535944037	UPMQHOIETOJPTR-NSHDSACASA-N	285.384	3.134	0	30	CGAC	
Sc1cc(Cl)ccc1I	238664046	OTDUWSIPYZYCSC-UHFFFAOYSA-N	270.522	3.233	0	30	CGAC	
NC[C@@H]1C[C@]12CCCc1ccc(Br)cc12	258434062	HDOOMXIXHOVPFN-GXFFZTMASA-N	266.182	3.002	0	30	CGAC	
CC[C@@H](CO)NC(=S)Nc1c(Cl)cccc1Cl	71809	INZKEFGLTJCCRA-ZETCQYMHSA-N	293.219	3.051	0	30	CGAC	
Cc1ccc(CN2C(=O)CS[C@@H]2c2cccnc2)cc1	104138	PRRNFGBWIWPXRX-MRXNPFEDSA-N	284.384	3.164	0	30	CGAC	
O[C@@H](c1cccnc1)c1cccc(C(F)(F)F)c1	34445909	WHMOFSLPOYNDOR-GFCCVEGCSA-N	253.223	3.182	0	30	CGAC	
O=C1C=CC(=O)N1c1ccc(C2CCCCC2)cc1	100160	FHBLPSBHNPTLLW-UHFFFAOYSA-N	255.317	3.164	0	30	CGAC	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1cccs1	156593	PUBNGGHNHXMDRL-SNVBAGLBSA-N	286.356	3.126	0	30	CGAC	
O=C(O)c1cc(Br)cc(CC(F)(F)F)c1	263620206	XRXWIZOUKUHCQL-UHFFFAOYSA-N	283.043	3.252	0	30	CGAC	
Cc1c(Nc2ccccc2C(=O)O)cccc1C(=O)O	22054026	OOQQWHSTKBWQPB-UHFFFAOYSA-N	271.272	3.135	0	30	CGAC	in-vitro
Nc1cccc(OC(F)(F)[C@H](F)C(F)(F)F)c1	221502664	DDFHXPOWENLPQB-SSDOTTSWSA-N	259.149	3.141	0	30	CGAC	
O=C1Nc2ccccc2/C1=C/c1ccc2nsnc2c1	4389336	CXLGDAZLRNXJME-XFFZJAGNSA-N	279.324	3.184	0	30	CGAC	
CC(C)(C)OC(=O)N1CC=C(c2ccccn2)CC1	22012364	KKKDSTYVFRNJIN-UHFFFAOYSA-N	260.337	3.106	0	30	CGAC	
CC(C)(C)OC(=O)NC[C@H]1CCCC2(CCC2)C1=O	1535647231	FHXBCDBEIIABFY-LLVKDONJSA-N	267.369	3.051	0	30	CGAC	
CN(C)C=C1CCN(c2cc(Cl)cc(Cl)c2)C1=O	8663820	XMWLPRJAUISLJI-UHFFFAOYSA-N	285.174	3.176	0	30	CGAC	
O=[P@](O)(Cc1ccc(O)cc1)C[C@@H]1C=CC(O)=CC1	585139011	QJOOLAXMDPJIJX-GFCCVEGCSA-N	280.260	3.181	0	30	CGAC	
Cc1c(Br)cc(C(C)(C)C)c(O)c1C(=O)O	71618782	ZCEGRDRWYWAQRP-UHFFFAOYSA-N	287.153	3.459	0	30	CGAC	
CCCOC(=O)COc1cccc(C(C)(C)C)c1	1844992	PFIYGPDMTJWGJV-UHFFFAOYSA-N	250.338	3.316	0	30	CGAC	
CCOC(=S)SCc1cc(F)cc2c1OCOC2	4323210	OFKAYCMOURCRGN-UHFFFAOYSA-N	288.365	3.247	0	30	CGAC	
c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1	33854708	XHIUHIDIRNZTAW-UHFFFAOYSA-N	296.414	3.278	0	30	CGAC	
O=C(O)c1scnc1-c1ccc(Br)cc1	57592889	IDJRKFDUWIEMRM-UHFFFAOYSA-N	284.134	3.271	0	30	CGAC	
COc1cc(CCC(C)=O)ccc1OC(=O)c1ccco1	139879	KAACBNNCDVGHIU-UHFFFAOYSA-N	288.299	3.029	0	30	CGAC	
Clc1cc(I)cc2ncccc12	34263210	GNZYZIMBIPTULY-UHFFFAOYSA-N	289.503	3.493	0	30	CGAC	
CSc1nnc2cc(-c3ccccc3)sc2n1	174121	WXIBQPLCUFMCBE-UHFFFAOYSA-N	259.359	3.475	0	30	CGAC	
CCOC(=O)COc1ccc(C)cc1C(=O)c1ccccc1	1856099	JWPCEGUNLXUSLI-UHFFFAOYSA-N	298.338	3.168	0	30	CGAC	
Brc1cnc2cncc(Br)c2c1	39206861	LRPCXYSKFNSEOU-UHFFFAOYSA-N	287.942	3.155	0	30	CGAC	
Cc1c(CC(=S)N2CCOCC2)sc2ccccc12	172241	LBJAAUYXCQYHEQ-UHFFFAOYSA-N	291.441	3.412	0	30	CGAC	
COc1ccc2c(c1)NCC[C@@H]2NC(=O)OC(C)(C)C	888084797	VWWBAOUZHBPIJM-LBPRGKRZSA-N	278.352	3.077	0	30	CGAC	
Cc1nn(-c2ccccc2)c2oc(=O)c(Cl)c(C)c12	91340	ASFLSTKFJDWSSH-UHFFFAOYSA-N	274.707	3.249	0	30	CGAC	
Cc1ccc(Br)c(CBr)n1	34292587	BKSQCMIKVQMENF-UHFFFAOYSA-N	264.948	3.047	0	30	CGAC	
O=C(O)c1ccc2[nH]c(-c3ccc4ccccc4n3)nc2c1	95934949	PSDZLYBQBRNYNH-UHFFFAOYSA-N	289.294	3.476	0	30	CGAC	
COc1ccc(-c2nnc(-c3c(C)noc3C)o2)cc1	112225	QIMWIXQMEOAHHU-UHFFFAOYSA-N	271.276	3.017	0	30	CGAC	
C[C@@H](C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1)C(=O)O	952995893	JJFYLGXKPPHYAJ-SRVKXCTJSA-N	285.384	3.181	0	30	CGAC	
CSc1cccc(N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)c1	69561	MSIHFEYCONEUCG-KGLIPLIRSA-N	287.384	3.254	0	30	CGAC	
CC(C)(C)OC(=O)N1CC2(CCC(=O)O)CCC1CC2	2265384706	NDQIKMZMIGBVHO-UHFFFAOYSA-N	283.368	3.031	0	30	CGAC	
CNC(=O)c1cnc(Cl)cc1-c1ccccc1C	21997387	GXMHAZCHUPKETI-UHFFFAOYSA-N	260.724	3.070	0	30	CGAC	
Fc1ccc(Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	90199	SDCUCFAJQHFLIZ-UHFFFAOYSA-N	288.713	3.181	0	30	CGAC	
CCOC(=O)c1cn2c(n1)sc1cccc(Cl)c12	136236517	QNQWJMVJRJODFQ-UHFFFAOYSA-N	280.736	3.379	0	30	CGAC	
Brc1ccc2ncn([C@@H]3CCCCO3)c2c1	95616947	DSWVYMUYOMEBGO-LBPRGKRZSA-N	281.153	3.498	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@H](CC(=O)O)CC2)C1	2265385276	ZYGJZYDBFVHBNZ-YGUOUDRMSA-N	297.395	3.279	0	30	CGAC	
Cc1cc(C)c(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1	2574012	GPQQYGCUNSQTTG-UHFFFAOYSA-N	292.338	3.426	0	30	CGAC	
COC(=O)[C@H](C)CSCc1ccc(Cl)cc1	82237814	HXCIUSZOYSXAKY-SECBINFHSA-N	258.770	3.382	0	30	CGAC	
Cc1cccc(-c2nnc(Br)s2)c1	71051232	QLWQCSNTMJAOCA-UHFFFAOYSA-N	255.140	3.276	0	30	CGAC	
Ic1ccc(OCC2CC2)cc1	42418233	DWCTVGYGXSIFST-UHFFFAOYSA-N	274.101	3.080	0	30	CGAC	
OCCCCn1cnc2cc(Cl)c(Cl)cc21	4339088	FITCEBBVLDFPRJ-UHFFFAOYSA-N	259.136	3.116	0	30	CGAC	
COc1ccc(NS(=O)(=O)C=Cc2ccccc2)cc1	2265321741	OCHSTFBIKFCACY-UHFFFAOYSA-N	289.356	3.108	0	30	CGAC	
COc1cc(C(F)(F)F)nc2cc(C(C)(C)C)nn12	169330	UIPKQRNLOBJVHW-UHFFFAOYSA-N	273.258	3.054	0	30	CGAC	
Cc1noc(C)c1NC(=O)N[C@@H]1CCCc2ccccc21	1034923	FOXDGUCLVOOYFN-CQSZACIVSA-N	285.347	3.491	0	30	CGAC	
O=C(O)[C@@H]1C[C@@]12CCc1cc(-c3cccnc3)ccc12	1535184676	AQRDPNPDKFVLPN-DOTOQJQBSA-N	265.312	3.037	0	30	CGAC	
CC(C)(N)CCC1CCN(C(=O)OC(C)(C)C)CC1	215857489	HCPRQEWHOQIPAR-UHFFFAOYSA-N	270.417	3.151	0	30	CGAC	
N[C@H](c1cc(F)c(Br)cc1F)C1CC1	70022616	HAHAYHHQTAAMGL-JTQLQIEISA-N	262.097	3.137	0	30	CGAC	
COC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2	107710	WKUSYBGGANBUCI-UHFFFAOYSA-N	264.277	3.233	0	30	CGAC	
CC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc21	121259	LRQWVISVRXWTLT-UHFFFAOYSA-N	284.768	3.447	0	30	CGAC	
O=C(NCc1ccco1)Nc1sccc1-n1cccc1	148032	OYJLOMVPLBJQMY-UHFFFAOYSA-N	287.344	3.454	0	30	CGAC	
CCCOc1ccc(I)nc1Cl	198714663	RXWJVDRMYJPTCW-UHFFFAOYSA-N	297.523	3.128	0	30	CGAC	
CCOC(=O)CCc1c(F)cccc1C(F)(F)F	90471148	ACGYYVNOBYFDTI-UHFFFAOYSA-N	264.218	3.340	0	30	CGAC	
CN1CCN([C@@H]2Cc3ccccc3Cc3sccc32)CC1	95842202	PMIQWXGOAIPAHL-QGZVFWFLSA-N	298.455	3.184	0	30	CGAC	
N[C@H](Cc1cccc(Br)c1)CC(F)(F)F	42413249	VSNZFBHFCUYGCB-SECBINFHSA-N	282.103	3.271	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N1CCc2ccc(Cl)nc21	238117887	BQUKKNXFPQIXQA-UHFFFAOYSA-N	254.717	3.033	0	30	CGAC	
CCC(O)(CC)C[C@](C)(O)c1ccc(Cl)cc1	2016293	OGGGMEBJFMVQHK-ZDUSSCGKSA-N	256.773	3.489	0	30	CGAC	
O=[S@](c1ccc(OC(F)(F)F)cc1)C(F)(F)F	90676926	VNBMBQFYDORRPY-KRWDZBQOSA-N	278.173	3.213	0	30	CGAC	
CC(C)(C)OC(=O)N=[S@](C)(=O)Cc1ccccc1	138832616	OIDNAHBXZSVKNM-GOSISDBHSA-N	269.366	3.220	0	30	CGAC	
COC(=O)C[C@H](C)[C@@H](C)CC[C@@H](C)[C@@H](C)CC(=O)OC	32217278	IZNQFLNNTQVCGO-CRWXNKLISA-N	286.412	3.437	0	30	CGAC	
NCc1cnc(-c2ccc(Br)cc2)s1	40996527	QTBGLMYKKLAQKT-UHFFFAOYSA-N	269.167	3.031	0	30	CGAC	
O=C1COc2cc(Br)cc(C(F)(F)F)c21	714106364	LSDRTELTGWYHKC-UHFFFAOYSA-N	281.027	3.043	0	30	CGAC	
Cc1ccc([N+](=O)[O-])c(NC(=O)c2c(F)cccc2F)c1	139674738	KAWHXTSVWWCXAJ-UHFFFAOYSA-N	292.241	3.434	0	30	CGAC	
Oc1ccc(F)c(C(F)(F)F)c1Br	307337858	SGUPHWMOUUQVEE-UHFFFAOYSA-N	258.996	3.313	0	30	CGAC	
COc1cccc(C(=O)n2ccc(-c3cccs3)n2)c1	156418	ALABAPCHJRVPCB-UHFFFAOYSA-N	284.340	3.309	0	30	CGAC	
CC(C)OP(=O)(OCCN1CCCCC1)OC(C)C	3631468	IGMOFXNSLOAEAU-UHFFFAOYSA-N	293.344	3.447	0	30	CGAC	
O=C(NC(=S)Nc1c(F)cccc1F)c1ccccc1	98986	ZGDKFWVOPYQXOI-UHFFFAOYSA-N	292.310	3.092	0	30	CGAC	
O=C(C=Cc1cnc2ccccc2c1)N1CCCCC1	2265279214	MZEHKCHNLWYNIB-UHFFFAOYSA-N	266.344	3.261	0	30	CGAC	
Cc1cc(-c2ccc(Br)cc2Cl)nc(N)n1	95935632	JFSVMPHCJQQZKT-UHFFFAOYSA-N	298.571	3.450	0	30	CGAC	
O=C(O)[C@H]1C[C@@]12CCc1cc(-c3cccnc3)ccc12	1535184677	AQRDPNPDKFVLPN-NVXWUHKLSA-N	265.312	3.037	0	30	CGAC	
Cc1csc2nc(-c3ccccc3F)c(C=O)n12	40439264	JFMVMULHTWQXRC-UHFFFAOYSA-N	260.293	3.323	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC(C2CCCNCCC2)CC1	2265364037	CPRSIMCDJWYNBJ-UHFFFAOYSA-N	296.455	3.413	0	30	CGAC	
C[C@H](O)CC(=O)N1c2ccccc2CC[C@@H]1c1ccccc1	2265352116	RMWXSEFCVHJCFB-KBXCAEBGSA-N	295.382	3.478	0	30	CGAC	
CCN(CCOC(=O)c1ccccc1)c1ccccc1	5139587	LVRZDVFALRTAHV-UHFFFAOYSA-N	269.344	3.370	0	30	CGAC	
O=C(NN=Cc1ccccc1)c1ccccc1-n1cccc1	8857412	UYMQMFQASGMZKF-UHFFFAOYSA-N	289.338	3.241	0	30	CGAC	
Nc1ccc(-c2ccc(N)c(Br)c2)cc1	1851828	HRDVSBWJVVGOAT-UHFFFAOYSA-N	263.138	3.281	0	30	CGAC	
CCOC(=O)c1csc(-c2c(F)cccc2F)n1	87493466	DDPCNNSTYGJTTL-UHFFFAOYSA-N	269.272	3.265	0	30	CGAC	
CC(C)C[C@H]1Oc2cc(Br)ccc2[C@H]1N	710038510	AIVQYMSDWZPKMU-VXGBXAGGSA-N	270.170	3.256	0	30	CGAC	
CC(C)NC(=O)n1nccc1-c1cc(-c2ccccc2)no1	124021	QRNLAIUHBMUYJS-UHFFFAOYSA-N	296.330	3.171	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)C(=O)C1	2391745	KBMQNGYUUCXJRM-CYBMUJFWSA-N	293.338	3.119	0	30	CGAC	
COc1cccc(-c2cc(C(=O)O)ccc2OC)c1	33427376	KCFLWNNJVRWCJC-UHFFFAOYSA-N	258.273	3.069	0	30	CGAC	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncccn1	141484465	KKDVUFUTRHECGW-UHFFFAOYSA-N	295.339	3.153	0	30	CGAC	
C[S@](=O)(=NC(=O)Nc1ccccc1)c1ccsc1	100216905	PWGQLFJYFWFKCL-GOSISDBHSA-N	280.374	3.437	0	30	CGAC	
CC(=O)Oc1cccc(CC(=O)c2cccs2)c1	299803486	TWHNCLYISOISBW-UHFFFAOYSA-N	260.314	3.099	0	30	CGAC	
CCC[C@]12CCN(C)[C@@H]1CCc1ccc(OC)cc12	5561349	YAQZDGJQTNHDBP-IAGOWNOFSA-N	259.393	3.383	0	30	CGAC	
CC(C)c1ccccc1NC(=O)C1(N)CCCCC1	19503562	IQQIPZFWPBVKAC-UHFFFAOYSA-N	260.381	3.410	0	30	CGAC	
OCc1ccc(-c2ccc(Br)cc2)nc1	39927636	HROCZHYHAXTFMT-UHFFFAOYSA-N	264.122	3.003	0	30	CGAC	
CCOC(=O)Oc1ccc(Cl)c2cccnc12	96334435	AMJOAKAXBLLGKJ-UHFFFAOYSA-N	251.669	3.424	0	30	CGAC	
CCCN(CCC)CCC(=O)c1ccc(OC)cc1	106486800	XAUSXDCQGBNFKP-UHFFFAOYSA-N	263.381	3.390	0	30	CGAC	
NC(=O)c1cc2ccccc2oc1=Nc1ccc(Cl)cc1	254824450	DVAAEFKUUURKSJ-UHFFFAOYSA-N	298.729	3.418	0	30	CGAC	
COC(=O)c1sc(SC)c2c1CC(C)(C)CC2=O	4348767	XHJXLDJFZSBGJK-UHFFFAOYSA-N	284.402	3.412	0	30	CGAC	
COc1ccc(C=NNC(=O)c2ccccc2)cc1Cl	254906910	UOTMKBHPGPZPAW-UHFFFAOYSA-N	288.734	3.113	0	30	CGAC	
CCC[C@@H]1CN(c2cccc(C(F)(F)F)c2)CCN1	86123760	OFPBLNVFJAGYQI-GFCCVEGCSA-N	272.314	3.284	0	30	CGAC	in-vitro
Nc1c(Br)cnc2ccc(Cl)cc12	41702241	PJVBMHRPJKFPJN-UHFFFAOYSA-N	257.518	3.233	0	30	CGAC	
CCOC(=O)c1nc(-c2ccccc2)sc1-c1cc[nH]n1	123786	VJSVPKKKEXXLEK-UHFFFAOYSA-N	299.355	3.377	0	30	CGAC	
Cc1cccc(Cl)c1NC(=S)N1C[C@@H](C)O[C@H](C)C1	128610	FFYNMZLDGVSHED-GHMZBOCLSA-N	298.839	3.454	0	30	CGAC	
Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1	4933157	BUBAMNUHSKQIEN-UHFFFAOYSA-N	263.300	3.069	0	30	CGAC	
Cc1ccc(-n2nnc(-c3ccc(Cl)cc3)n2)cc1	150143	CHSVRVSKTGRBDC-UHFFFAOYSA-N	270.723	3.291	0	30	CGAC	
Cc1nc(SCc2ccccc2)sc1C(=O)O	71301261	YWZJTXVYSLYDLF-UHFFFAOYSA-N	265.359	3.442	0	30	CGAC	
O=C(O)c1cnoc1-c1ccc(C(F)(F)F)cc1	127221721	USEPTFVCMHWPNV-UHFFFAOYSA-N	257.167	3.059	0	30	CGAC	
c1ccc(-c2ccncc2)c(C[C@@H]2CCCCN2)c1	1535184672	AEWDAJITIMRFLR-INIZCTEOSA-N	252.361	3.433	0	30	CGAC	
CCOP(=O)(CC(=O)N[C@@H](C)c1ccccc1)OCC	35048995	UPAKRWBXCJUTFZ-LBPRGKRZSA-N	299.307	3.130	0	30	CGAC	
COc1cccc(/C=C2/C(=O)Nc3ccccc32)c1OC	136869	UIKNMELAGLEYBX-JLHYYAGUSA-N	281.311	3.197	0	30	CGAC	
CCc1cc(C(=O)O)c2c(CC(C)(C)C)noc2n1	37288879	TZVUDTSLBCIJHJ-UHFFFAOYSA-N	262.309	3.072	0	30	CGAC	in-vitro
CSc1nc(Br)c(SC)s1	196193520	LQVKFJVQTAUUSI-UHFFFAOYSA-N	256.215	3.349	0	30	CGAC	
O=NN(Cc1ccccc1)c1ccccc1C(=O)O	5933367	VXZOBNZOEBYBFR-UHFFFAOYSA-N	256.261	3.073	0	30	CGAC	
Cc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1C	13468241	HSOKYJGVTTYEKO-UHFFFAOYSA-N	298.770	3.472	0	30	CGAC	
CC(C)CN[C@@H]1COc2cc(Br)ccc21	308994709	MDTOFMHNYAVKAT-LLVKDONJSA-N	270.170	3.128	0	30	CGAC	
CN(C)CCCN1c2ccccc2NC(=O)c2ccccc21	2019628	SUKRRJYMPHOCIP-UHFFFAOYSA-N	295.386	3.342	0	30	CGAC	
c1ccc(CN2CCC[C@@H](CCc3cnc[nH]3)C2)cc1	141724366	DMJWYEBXFILBND-INIZCTEOSA-N	269.392	3.255	0	30	CGAC	
CC(C)(C)[Si](C)(C)n1ccc2cc(CO)cnc21	198020351	BRKLHDBBGKKMRP-UHFFFAOYSA-N	262.429	3.382	0	30	CGAC	
CCCc1c(SC(=O)N(C)C)ccc(C(C)=O)c1O	133073	TWNCYHSLYIINQX-UHFFFAOYSA-N	281.377	3.321	0	30	CGAC	in-vitro
O=C(Oc1ccc(-c2csnn2)cc1)c1cccs1	106820	NVWWRGDDWPPNNE-UHFFFAOYSA-N	288.353	3.486	0	30	CGAC	
CC(=O)Nc1nc(C)c2c([nH]c3ccccc32)c1C	136892882	YZIXJWKBIJOQPN-UHFFFAOYSA-N	253.305	3.291	0	30	CGAC	
Cc1ccc([C@@](O)(CCN2CCCC2)c2ccccn2)cc1	38632605	LOJXVYLBLFSBBB-IBGZPJMESA-N	296.414	3.112	0	30	CGAC	
CC(C)(C)OC(=O)N[C@H](CC1CCCCCC1)C(=O)O	44298659	VOWHRWIHHWPAFP-GFCCVEGCSA-N	285.384	3.325	0	30	CGAC	
O=c1cc(Cl)sn1Cc1ccc(Cl)cc1	38600367	OAXDQNNDDZCSLE-UHFFFAOYSA-N	260.145	3.265	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cccc([S@@](C)(=N)=O)c1	1535647622	WDPYTMWKQISPPK-SFHVURJKSA-N	270.354	3.069	0	30	CGAC	
Cc1ccccc1C(=O)Nc1ccnc2[nH]ccc12	45796581	YRKIIWZSEFWCJQ-UHFFFAOYSA-N	251.289	3.124	0	30	CGAC	
O=C(O)c1cc2c(Cl)c(Br)ccc2[nH]1	200660656	MKZXLFDSYMXILN-UHFFFAOYSA-N	274.501	3.282	0	30	CGAC	
NCc1cnc(-c2ccccc2Br)s1	42289012	KRFFUFJJINCVRQ-UHFFFAOYSA-N	269.167	3.031	0	30	CGAC	
Cc1cc(Cl)ccc1NC(=O)C[C@H](C)CC(=O)O	100930	YGTPARJZJKKTON-QMMMGPOBSA-N	269.728	3.088	0	30	CGAC	
COc1cccc(C[C@](C)(N)c2cccc(OC)c2)c1	53757502	LMFJICALWHJRAL-KRWDZBQOSA-N	271.360	3.120	0	30	CGAC	
CCCCc1c(O)c2ccc(C)cc2n(CC)c1=O	100294451	SLEDRYXLNHNEBD-UHFFFAOYSA-N	259.349	3.378	0	30	CGAC	
Nc1cc2ccc(Br)cc2nc1Cl	130183503	KAYHCJOBYXHHHU-UHFFFAOYSA-N	257.518	3.233	0	30	CGAC	
CN(Cc1ccccc1)c1nc(Cl)cc(Cl)n1	91352108	WHOQRFPBPUGWPV-UHFFFAOYSA-N	268.147	3.420	0	30	CGAC	in-vitro
CC[C@@H](C)N1C(=O)Nc2cccc3c2[C@@H]1C(=O)C=C3C	223591112	QCIOWGPESFVCSQ-BMIGLBTASA-N	270.332	3.360	0	30	CGAC	
CC(C)(C)OC(=O)NCc1cc2ccc(C(=O)O)cc2o1	2265383727	XJVBEQRTFLHTBW-UHFFFAOYSA-N	291.303	3.156	0	30	CGAC	
COc1c(-c2ccccc2)oc2cc(O)ccc2c1=O	15058205	IDNRUSTZBHNIHZ-UHFFFAOYSA-N	268.268	3.174	0	30	CGAC	
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](N)C1CCCCC1	407000144	LQKMRLVWXSBQOL-KGLIPLIRSA-N	284.444	3.443	0	30	CGAC	
OC(c1ccc2c(c1)CCCN2)(C(F)(F)F)C(F)(F)F	34109428	UZKSRKCOYCBLGN-UHFFFAOYSA-N	299.214	3.357	0	30	CGAC	
CC(=O)SC1CCC(NC(=O)OC(C)(C)C)CC1	118345853	OZZWODCNOMXDIU-UHFFFAOYSA-N	273.398	3.102	0	30	CGAC	
Cc1cc(-c2nc(Br)cs2)ccn1	229597215	PPRXHJRTNUBEDL-UHFFFAOYSA-N	255.140	3.276	0	30	CGAC	
Cc1ccc(-c2cn3c(C(=O)O)csc3n2)cc1	40440930	GZMHQWJVEJMCOZ-UHFFFAOYSA-N	258.302	3.069	0	30	CGAC	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](CNCC2CC2)CC1	725239839	HKHTWCJDTIFDLX-HDJSIYSDSA-N	282.428	3.070	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@H]1CCNc2cc(F)ccc21	68575607	HPLDNNWWDALARO-LLVKDONJSA-N	266.316	3.207	0	30	CGAC	in-vitro
Cc1cc(=O)n(C2CCCCC2)c2nc(Cl)ncc12	1384479832	HQWTUNMOIADRSC-UHFFFAOYSA-N	277.755	3.259	0	30	CGAC	
O=C(O)CC[C@]1(Cc2ccccc2)CCCCC1=O	360	QQWBGHWKTDIMCX-INIZCTEOSA-N	260.333	3.223	0	30	CGAC	in-man
COC(=O)c1ncsc1SCc1ccccc1	34462368	GEQICVJLPWBEJG-UHFFFAOYSA-N	265.359	3.222	0	30	CGAC	
O=C(O)c1ccc(CSc2ccccc2O)cc1	50046711	MQWMQIPSRHKJDQ-UHFFFAOYSA-N	260.314	3.383	0	30	CGAC	
CC(C)C[C@@H](C)OC(=O)/C=C\C(=O)O[C@H](C)CC(C)C	38605684	NZQQFMVULBBDSP-JUBSNLHESA-N	284.396	3.498	0	30	CGAC	
O=c1[nH]c(C(F)(F)F)cc2cc(Br)ccc12	642885004	PKUAZKDXCURYQD-UHFFFAOYSA-N	292.054	3.309	0	30	CGAC	
CC(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O	161719	DJNKYHOEYUEGAM-UHFFFAOYSA-N	279.295	3.418	0	30	CGAC	
CC(=O)Oc1ccc2ncc(Br)cc2c1F	382685398	DPHDNVFUCIQFKY-UHFFFAOYSA-N	284.084	3.062	0	30	CGAC	
C[C@H](C(=O)O)c1ccc2ncc(Br)cc2c1	390243173	PCUATKFTLUUDTG-ZETCQYMHSA-N	280.121	3.185	0	30	CGAC	
O=C(O)c1cccc(Sc2cccc(C(=O)O)c2)c1	173106	PCIDCTYXPGEFDP-UHFFFAOYSA-N	274.297	3.234	0	30	CGAC	
NCCc1c(Cc2ccccc2)[nH]c2ccccc12	332045	VTOQIOPOYZGUQS-UHFFFAOYSA-N	250.345	3.260	0	30	CGAC	in-vitro
O=[N+]([O-])/C=C/c1cc2cc(F)ccc2nc1Cl	32099809	RJQOIWQFIZDXIV-ONEGZZNKSA-N	252.632	3.275	0	30	CGAC	
Cc1cc(OCCN2CCCCC2)n(Cc2ccccc2)n1	33867897	HTCHRHYDMRFZCA-UHFFFAOYSA-N	299.418	3.105	0	30	CGAC	
O=C(O)c1ncoc1-c1cc(Cl)cc(Cl)c1	21986695	SIXKOPSFIDRBNF-UHFFFAOYSA-N	258.060	3.347	0	30	CGAC	
FC(F)(F)c1ccnc(-n2ccc(-c3cccs3)n2)n1	66443	FSVLSMYIMJCGBK-UHFFFAOYSA-N	296.277	3.410	0	30	CGAC	
Sc1nnc(C2CC2)n1-c1cccc(Cl)c1	89457	QHMAUPWNJXWQPE-UHFFFAOYSA-N	251.742	3.087	0	30	CGAC	
CC(C)(O)Cc1ccc2cc(Br)ccc2n1	59864814	UYFBNYSSWUPHIE-UHFFFAOYSA-N	280.165	3.311	0	30	CGAC	
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](N)C1CCCCC1	407000143	LQKMRLVWXSBQOL-KBPBESRZSA-N	284.444	3.443	0	30	CGAC	
Cc1cc(I)cc2[nH]ccc12	14984657	ZYVXWSCWOMJDHK-UHFFFAOYSA-N	257.074	3.081	0	30	CGAC	
COc1ccc(-c2[nH]c(C)c(C(C)=O)c2N)cc1C	2013770	FGELHULSWNUGDB-UHFFFAOYSA-N	258.321	3.092	0	30	CGAC	
CC(=O)Oc1ccc(CC(=O)c2cccs2)cc1	144480051	LJYFCQRLQJRNJK-UHFFFAOYSA-N	260.314	3.099	0	30	CGAC	
Cc1ccc(Nc2ncnc(-n3cccc3)n2)cc1Cl	89775	SZCVMQNWNKUEKE-UHFFFAOYSA-N	285.738	3.368	0	30	CGAC	
COC(=O)C[C@H](C)[C@H](C)CC[C@@H](C)[C@@H](C)CC(=O)OC	32217283	IZNQFLNNTQVCGO-MQYQWHSLSA-N	286.412	3.437	0	30	CGAC	
COc1ccc(OC)c(-c2cc(OC)ccc2OC)c1	87236	AHNANRUQCKKYNH-UHFFFAOYSA-N	274.316	3.388	0	30	CGAC	
COC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@H]2CC[C@@H]1C2	299754813	UWUZHWZTVWBEBT-XGUBFFRZSA-N	272.344	3.013	0	30	CGAC	
Cc1ccc(S(=O)(=O)c2ccc(Cl)c(N)c2)cc1	83181	GCNVPIVVUWDKOF-UHFFFAOYSA-N	281.764	3.063	0	30	CGAC	
O=C(O)c1ccc2cc3ccc(C(=O)O)cc3cc2c1	116498430	XTFWXUBHWPKQFA-UHFFFAOYSA-N	266.252	3.389	0	30	CGAC	
O=C(OCc1ccccc1)N1CCC(F)(F)CC1	139884924	HDCSURVXXTYXNG-UHFFFAOYSA-N	255.264	3.054	0	30	CGAC	
CC(C)(CC(=O)O)CC(=O)Nc1ccc2ccccc2n1	152263	RKDAAIJYJPIDRV-UHFFFAOYSA-N	286.331	3.064	0	30	CGAC	
COc1c(C)c(C)c2c(c1C)CC[C@](C)(CCO)O2	38955657	VNYSURHHUVEARS-MRXNPFEDSA-N	264.365	3.087	0	30	CGAC	
CCOC(=O)c1cnc(C(F)(F)F)cc1Br	95642469	QMFXUMLHKBTNII-UHFFFAOYSA-N	298.058	3.040	0	30	CGAC	
CC(=O)Nc1ccc([C@H]2Nc3cc(C)ccc3O2)cc1	145103	SIEYHBNUNXOZJX-INIZCTEOSA-N	268.316	3.457	0	30	CGAC	
Clc1cc2c(cn1)CCN(Cc1ccccc1)C2	257977026	NYKKQXPHLGVMRH-UHFFFAOYSA-N	258.752	3.293	0	30	CGAC	
COc1ccc(N2C[C@H]3CCc4ccccc4C3=N2)cc1	4362109	YUANWJOLBRTCLK-CQSZACIVSA-N	278.355	3.482	0	30	CGAC	
Nc1cc(C(F)(F)F)ccc1NCCc1ccccn1	94185	HDZALNBZIRMYDD-UHFFFAOYSA-N	281.281	3.337	0	30	CGAC	
Cc1c(C)c(C)c(CSC2=NCN(C)CN2)c(C)c1C	144714	VWBKRGIGXGRHTK-UHFFFAOYSA-N	291.464	3.268	0	30	CGAC	
C[C@H]1Cc2c(sc(N)c2C(=O)OC(C)(C)C)[C@@H](C)O1	96034620	IMCCETIHONKMDY-JGVFFNPUSA-N	283.393	3.308	0	30	CGAC	
CCNC(=O)c1ccccc1Sc1ccccc1CO	133957	JLQWIZJOEHXCJX-UHFFFAOYSA-N	287.384	3.080	0	30	CGAC	
O=S1(=O)C[C@H](Sc2ccccc2)c2ccccc21	169899	CJESFSPZKFOYSZ-ZDUSSCGKSA-N	276.382	3.307	0	30	CGAC	
COc1cc(Cl)c(C(F)(F)F)cc1NC(C)=O	138617	JZXSRXVLXWDVNZ-UHFFFAOYSA-N	267.634	3.326	0	30	CGAC	
Cn1/c(=N/Nc2ccccc2)sc2ccccc21	238790577	WPIYDVPSDRHPCS-PEZBUJJGSA-N	255.346	3.168	0	30	CGAC	
C[C@H](CNC1CCCCC1)OC(=O)c1ccccc1	365	DKLKMKYDWHYZTD-CYBMUJFWSA-N	261.365	3.154	0	30	CGAC	biogenic,world
CC[C@]1(c2ccccc2)N=C(c2ccccc2)OC1=O	39139981	HTZCRAYELHDPOP-QGZVFWFLSA-N	265.312	3.296	0	30	CGAC	
O=S(=O)(/C=C/c1ccccc1)c1ccc(F)cc1F	131721	ZSLOZQQCNGUMKA-CMDGGOBGSA-N	280.295	3.409	0	30	CGAC	
CC(C)N(CCN1C(=O)CCCc2ccccc21)C(C)C	2002971	PQQWTNHZXGJTDN-UHFFFAOYSA-N	288.435	3.475	0	30	CGAC	
Fc1ccc(-c2nc([C@H]3CCCCCN3)no2)cc1	95829340	CKFFEVRZUVBUMZ-GFCCVEGCSA-N	261.300	3.080	0	30	CGAC	in-vitro
CCC[S@@](=N)(=O)c1cc(Br)ccc1OC	2265383703	SVDMAMSTYBSJSH-OAHLLOKOSA-N	292.198	3.273	0	30	CGAC	
COc1ccc(C=COc2ccc(O)cc2)c(OC)c1	2265272015	FNOZOQILOWGXBB-UHFFFAOYSA-N	272.300	3.459	0	30	CGAC	
Cc1cc(NC(=O)OC(C)(C)C)sc1C(=O)O	35189058	INULFTFZYPUZPR-UHFFFAOYSA-N	257.311	3.102	0	30	CGAC	
O[C@H]1CCCC[C@@H]1Nc1ccccc1Br	37691224	UHHFUTFRKBIWMJ-RYUDHWBXSA-N	270.170	3.165	0	30	CGAC	in-vitro
CC(=O)N(CCOc1ccccc1)c1ccccc1	2006451	VMBSOBMGULBVAL-UHFFFAOYSA-N	255.317	3.119	0	30	CGAC	
N=c1sc2cc(OC(F)(F)F)ccc2n1CC1CC1	33898571	WYYFVHWFERZVFP-UHFFFAOYSA-N	288.294	3.491	0	30	CGAC	
c1ccc(-n2c(-c3ccncc3)nc3cccnc32)cc1	76039721	HXCCKRDAXWFBRT-UHFFFAOYSA-N	272.311	3.483	0	30	CGAC	
COc1ccc(/C=C(/C(=O)O)c2cccs2)cc1	4206004	MEIFYXYZGUQOKP-FMIVXFBMSA-N	260.314	3.382	0	30	CGAC	
O=C(Nc1ccc(F)cc1)c1cnccc1C(F)(F)F	77784	VTIYOQQOOSCULJ-UHFFFAOYSA-N	284.212	3.492	0	30	CGAC	
C[C@@H](Oc1c(Cl)cccc1Cl)C(=O)C=CN(C)C	35198561	AHZPESLRRNYVFQ-SECBINFHSA-N	288.174	3.405	0	30	CGAC	
CCc1cc(Br)c(Cl)c(C(=O)O)c1	263620174	MXSKHHYNVXEHQN-UHFFFAOYSA-N	263.518	3.363	0	30	CGAC	
CC(C)(C)OC(=O)N1CCNc2cc(F)c(F)cc2C1	72266552	KUQPHGDOUZLBTL-UHFFFAOYSA-N	284.306	3.127	0	30	CGAC	
c1ccc2c(c1)NCC21CCN(C2CCCC2)CC1	95616828	QOPBMHUMYJAJLH-UHFFFAOYSA-N	256.393	3.388	0	30	CGAC	
COc1cc(C)cc(OCc2ccccc2)c1C=O	2265356008	BLUXVCCAFSSRGF-UHFFFAOYSA-N	256.301	3.395	0	30	CGAC	
CCOC(=O)c1c(SC)[nH]c2ccc(Cl)cc2c1=O	8648533	KWDPKNIOMVJTCE-UHFFFAOYSA-N	297.763	3.080	0	30	CGAC	
O=S1(=O)c2ccccc2-c2ccc(Br)cc21	116222981	XHRCPNQYOKMDIP-UHFFFAOYSA-N	295.157	3.262	0	30	CGAC	in-vitro
COc1cccc(CNC(=O)Nc2ccccc2C)c1	171435	ATVBDASBZVEPAT-UHFFFAOYSA-N	270.332	3.325	0	30	CGAC	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]2CCCC[C@@H]21	230048273	GHHISGFNVINWNL-SRVKXCTJSA-N	283.368	3.029	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@](C(=O)O)(C2CCCCC2)C1	93116963	KXEKDYCGNGNDQP-MRXNPFEDSA-N	297.395	3.279	0	30	CGAC	
COC(=O)C(=Cc1ccccc1OC)c1ccccc1	2265228148	UUSSHPCKCXANHC-UHFFFAOYSA-N	268.312	3.409	0	30	CGAC	
Cc1[nH]c2ccccc2c1SCc1nnc(S)n1C	15919723	XPBITWTYLPFDBD-UHFFFAOYSA-N	290.417	3.186	0	30	CGAC	
CCOc1ccc(N2Cc3ccccc3C2=N)cc1	20078755	WVIRHNUWJDTQNH-UHFFFAOYSA-N	252.317	3.431	0	30	CGAC	
O=C(CCN1CCC(c2cccs2)=N1)c1cccs1	168730	KLSMPWOWSMVYBE-UHFFFAOYSA-N	290.413	3.492	0	30	CGAC	
O=C(c1ccccc1)n1nnc2cc(Cl)c(Cl)cc21	6095889	QJYJPMQJDDBVEK-UHFFFAOYSA-N	292.125	3.427	0	30	CGAC	
C[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccccc1	143625	AVCBHQIZGYKEFO-LLVKDONJSA-N	293.413	3.056	0	30	CGAC	
NCC(F)(F)c1ccc(Br)cc1Cl	137044833	VCDXIQRICAQKIU-UHFFFAOYSA-N	270.504	3.153	0	30	CGAC	
CC(C)(C)N1C(=O)CC(=O)C[C@@H]1C=Cc1ccccc1	2265279269	ZRZIPHICTAAYIA-AWEZNQCLSA-N	271.360	3.058	0	30	CGAC	
CC(C)(C)OC(=O)Nc1c(F)ccc(C(=O)O)c1F	675054562	WVNSSQBXPOQLQR-UHFFFAOYSA-N	273.235	3.010	0	30	CGAC	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1	155175	CTUZRZDIZZPBCI-LBPRGKRZSA-N	295.342	3.456	0	30	CGAC	
CC(C)(C)c1ccc(Br)cc1C(=O)O	217904074	YBVGZINVOSVUEP-UHFFFAOYSA-N	257.127	3.445	0	30	CGAC	
O=C(Oc1ccccc1)c1csc(-c2cccnc2)n1	172368	KXAJMOCCJGPWJZ-UHFFFAOYSA-N	282.324	3.424	0	30	CGAC	
NCc1cnc(-c2ccc(C(F)(F)F)cc2)s1	40996836	YHWUGGLPDWKKOK-UHFFFAOYSA-N	258.268	3.288	0	30	CGAC	
O=C(NC=Cc1ccco1)OCC(Cl)(Cl)Cl	2265233876	JJXRMUIEHAGSCD-UHFFFAOYSA-N	284.526	3.347	0	30	CGAC	
Cc1cc(C(=O)Nc2ccccc2N2CCCCC2)no1	155458	HRZABGYWLJNBTP-UHFFFAOYSA-N	285.347	3.226	0	30	CGAC	
COc1ccccc1-c1nc(=S)c(C(C)=O)c(C)[nH]1	15924065	WWZHSVAQYLSFKH-UHFFFAOYSA-N	274.345	3.326	0	30	CGAC	
C[C@@H]1C[C@H](NC(=O)c2ccccc2N)CC(C)(C)C1	144148	OMHBNTIBEQRKOR-NEPJUHHUSA-N	260.381	3.213	0	30	CGAC	
Brc1cccc2c1N[C@@H]1CCSC[C@@H]21	218723515	MYPABAUNRJCBKV-WCBMZHEXSA-N	270.195	3.464	0	30	CGAC	
COc1ccc2c(c1)CCCN2C(=O)OC(C)(C)C	82610285	LPZJUPGMTPKDJO-UHFFFAOYSA-N	263.337	3.383	0	30	CGAC	
O[C@@H]1C(=Cc2ccc(Cl)cc2Cl)N2CCC1CC2	2265271992	XAHDHBCPTITANJ-AWEZNQCLSA-N	284.186	3.421	0	30	CGAC	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C2(CCCCCC2)C1	585164817	XUWVLTBSPGOCKJ-GFCCVEGCSA-N	297.395	3.279	0	30	CGAC	
Fc1cccc(-n2nnnc2-c2ccccc2Cl)c1	91631	JZFFUFSXNKPUEP-UHFFFAOYSA-N	274.686	3.122	0	30	CGAC	
CC(C)N(CC[C@H](C(=O)O)c1ccccc1)C(C)C	16697745	MMLKALDRWYPPGN-HNNXBMFYSA-N	263.381	3.364	0	30	CGAC	
COC(=O)c1ccc2c(c1)nc(Cl)c1ccncc12	59222436	XCRKEOCRHSQXHV-UHFFFAOYSA-N	272.691	3.223	0	30	CGAC	
CCCN(CCC)[C@H]1COc2cccc(OC)c2C1	13737043	GOWYIQOIWRLZLO-CYBMUJFWSA-N	263.381	3.121	0	30	CGAC	in-vivo
CC(=NOC(=O)C1CC1)[C@H]1C[C@H]1c1ccc(F)cc1	4091564	MCMDYRMZRSWNBZ-KGLIPLIRSA-N	261.296	3.258	0	30	CGAC	
CCOC(=O)/C(C)=C\c1ccccc1OC(F)F	242648980	ROGFUZGYVNJANY-UHFFFAOYSA-N	256.248	3.254	0	30	CGAC	
FC(F)(F)[C@H]1Cc2cc(Br)ccc2N1	76699449	AWZWUAILGSGIFI-MRVPVSSYSA-N	266.060	3.348	0	30	CGAC	in-vitro
CCCC[C@H](OC(=O)CCC(=O)O)c1ccccc1	5821898	NIACDRXJTWKKRD-ZDUSSCGKSA-N	264.321	3.326	0	30	CGAC	
CNCCOc1cccc2c1Sc1ccccc1CC2=O	33901796	DOOQDSXLFPNMND-UHFFFAOYSA-N	299.395	3.175	0	30	CGAC	
CCOC(=O)c1cc2cc(Br)cc(O)c2o1	40443205	WKXKRKZBJVCDDX-UHFFFAOYSA-N	285.093	3.078	0	30	CGAC	
CC(C)(C)OC(=O)N[C@H](C[C@@H]1CCCNC1)C1CCCC1	616583056	UXSVPXSUDGCLOV-DZGCQCFKSA-N	296.455	3.460	0	30	CGAC	
COc1ccc(-n2nc(C(F)(F)F)cc2C)cc1	41326432	RTRGFTZOIPZARW-UHFFFAOYSA-N	256.227	3.208	0	30	CGAC	
COC(=O)c1cccc(CSC(=S)N2CCCC2)c1	74623	FWBCTAHFURKADZ-UHFFFAOYSA-N	295.429	3.087	0	30	CGAC	
CCOC(=O)CCC1CCN(Cc2ccccc2)CC1	34422940	LUSHYPLDRVACQI-UHFFFAOYSA-N	275.392	3.242	0	30	CGAC	
COc1cc(/N=N/c2cccc(C(=O)O)c2)ccc1N	33505880	DOHWEOZHOWPEAB-WUKNDPDISA-N	271.276	3.391	0	30	CGAC	
C[S@@](=O)(=NC(=O)Nc1ccccc1)c1ccsc1	13466324	PWGQLFJYFWFKCL-SFHVURJKSA-N	280.374	3.437	0	30	CGAC	
Cc1nc(-c2ccc(OC(F)F)cc2)sc1C(=O)O	37337519	ZGSPMGJCOHDVAA-UHFFFAOYSA-N	285.271	3.418	0	30	CGAC	
Clc1cc(N2CCNCC2)cc(Cl)c1Cl	148541980	HYBDFGIFBDBAQA-UHFFFAOYSA-N	265.571	3.056	0	30	CGAC	
CC(=NOC(=O)C1CC1)[C@H]1C[C@@H]1c1ccc(F)cc1	261136260	MCMDYRMZRSWNBZ-ZIAGYGMSSA-N	261.296	3.258	0	30	CGAC	
NCCNc1cc(-c2ccccc2)nc2ccccc12	4336321	KOCSGSGGWZZVMG-UHFFFAOYSA-N	263.344	3.272	0	30	CGAC	
Cc1cc(Cl)ccc1NC(=O)C[C@@H](C)CC(=O)O	100927	YGTPARJZJKKTON-MRVPVSSYSA-N	269.728	3.088	0	30	CGAC	
c1cncc(-c2ccccc2C[C@@H]2CCCCN2)c1	1535184686	HNSNHAXEYGNUMX-INIZCTEOSA-N	252.361	3.433	0	30	CGAC	
CCCOc1ccc(NC(=O)c2ccccc2C(=O)O)cc1	4390442	ZHYOKBOKTQLHAR-UHFFFAOYSA-N	299.326	3.426	0	30	CGAC	
CCOC(=O)c1sc(SC)c2c1CCc1cnoc1-2	12367129	GTQZCEJJGWHENI-UHFFFAOYSA-N	295.385	3.400	0	30	CGAC	
COC(=O)c1sc(SC)c(-c2ccno2)c1C	12367107	RPPGZWPMIPLMTN-UHFFFAOYSA-N	269.347	3.220	0	30	CGAC	
O=C(O)c1cc2c(Cl)ccc(Br)c2[nH]1	230279233	VVVCMJJUUQLPLP-UHFFFAOYSA-N	274.501	3.282	0	30	CGAC	
COc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cc1	155931	IKEONWKNMHGLLV-UHFFFAOYSA-N	266.300	3.429	0	30	CGAC	
Cc1cnc(Br)c(Br)c1C	85224393	XEIMZSZZLPUJPT-UHFFFAOYSA-N	264.948	3.223	0	30	CGAC	
COc1ccc2[nH]cc(CCc3ccncc3)c2c1	238790790	CIUDLDGEXJERKB-UHFFFAOYSA-N	252.317	3.357	0	30	CGAC	
O=C(NCCc1ccccc1)c1c[nH]c2ccccc12	35134591	CISDKLXUWDDGDR-UHFFFAOYSA-N	264.328	3.140	0	30	CGAC	
CC(C)c1cccc(C(C)C)c1N1C(=O)C=CC1=O	98245	UUOHWLHXGPZSBK-UHFFFAOYSA-N	257.333	3.363	0	30	CGAC	
Clc1cccc(-c2nnc(Br)o2)c1	71585831	JQZRAIDZKZAHKA-UHFFFAOYSA-N	259.490	3.153	0	30	CGAC	in-vitro
Brc1ccccc1-c1nc2ccncc2[nH]1	15042000	UYDJITKEPWHFLI-UHFFFAOYSA-N	274.121	3.387	0	30	CGAC	
CCN[C@H](CSCC)Cc1ccc(F)cc1F	87105923	VGNLBIZJFSJUKD-LBPRGKRZSA-N	259.365	3.239	0	30	CGAC	
CC(=O)OCCN(Cc1ccccc1)Cc1ccccc1	5437906	DLWLNSLEQLBPMD-UHFFFAOYSA-N	283.371	3.252	0	30	CGAC	
Oc1cc(Cl)c(I)cc1Cl	5783833	IAGXZGAELVSNRQ-UHFFFAOYSA-N	288.899	3.304	0	30	CGAC	
CN(C)c1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1	137053	WEKJKJMTUWIENI-OAHLLOKOSA-N	266.344	3.031	0	30	CGAC	
O=C1CCCC(=O)C1C(=S)Nc1ccc(Cl)cc1	100375688	KBMXZBWIWSRALH-UHFFFAOYSA-N	281.764	3.018	0	30	CGAC	in-man
Cc1ccc(NC(=S)NNC(C)(C)C)cc1Cl	99629	BPBRGKKLMRAEJD-UHFFFAOYSA-N	271.817	3.238	0	30	CGAC	
Cn1cc(S)c([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1	2265385525	FVASXYPPKIKZMI-JTQLQIEISA-N	297.424	3.171	0	30	CGAC	
O=C(O)c1ccc(-c2ncccc2C(F)(F)F)cc1	90686267	YLXWQURJMKNIAZ-UHFFFAOYSA-N	267.206	3.466	0	30	CGAC	
CN1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=O	2008090	LLOVZVVFDZKHKI-UHFFFAOYSA-N	284.746	3.107	0	30	CGAC	
CC(C)(C)Cc1nc(O)c2c3c(sc2n1)CCC3	680017723	UIDNBBCACDKGHP-UHFFFAOYSA-N	262.378	3.474	0	30	CGAC	
Nc1nc(-c2ccccc2)c(CC(F)(F)F)s1	958536212	JOTZKAAELWNFKW-UHFFFAOYSA-N	258.268	3.497	0	30	CGAC	
O=C(O)c1ccc2c(Br)cc(F)cc2c1	261508749	WNBKMNBPOMCDLY-UHFFFAOYSA-N	269.069	3.440	0	30	CGAC	
CC1(C)CNC[C@@H]1c1ccc(Br)cc1	215124343	YMDHIJBUTRVQTE-LLVKDONJSA-N	254.171	3.162	0	30	CGAC	
FC1(c2ccc(Br)cc2)CCOCC1	218329959	FGRXYFDRXYGWFH-UHFFFAOYSA-N	259.118	3.424	0	30	CGAC	
Cc1cnc2[nH]cc(N(C)C(=O)OC(C)(C)C)c2c1	205431019	HGHOFTFKXDXQPO-UHFFFAOYSA-N	261.325	3.243	0	30	CGAC	
FC(F)(F)c1cccc(-c2nc3c(o2)CCNC3)c1	95642247	HHTDMXVNLITMQF-UHFFFAOYSA-N	268.238	3.006	0	30	CGAC	
O=C(O)C1CC(F)(c2ccc(C(F)(F)F)cc2)C1	498036753	VKLMSVIENNVIPW-UHFFFAOYSA-N	262.202	3.365	0	30	CGAC	
N[C@H](CCc1ccc2c(c1)OCCO2)c1ccc(F)cc1	2000129	XMVQCGIVGFGPJC-OAHLLOKOSA-N	287.334	3.230	0	30	CGAC	
CCOC(=O)CN(Cc1ccccc1)c1ccccc1	71973276	YFBKHZQXIGOLKS-UHFFFAOYSA-N	269.344	3.256	0	30	CGAC	
COc1c(C)c(O)cc(O)c1CCC(=O)c1ccccc1	106887583	FMIPTRUHEIUNEX-UHFFFAOYSA-N	286.327	3.230	0	30	CGAC	biogenic
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)c2ccccc21	82318992	SQSSNNBZEWBCOB-NSHDSACASA-N	277.320	3.000	0	30	CGAC	
O=C(O)[C@]1(Cc2ccccc2)CCc2ccccc2C1	83798389	REQZPLHBURPSJX-SFHVURJKSA-N	266.340	3.489	0	30	CGAC	
CC(C)(C)OC(=O)NCC1(c2ccccc2F)CC1	128881192	UBBRRCBZMNULDK-UHFFFAOYSA-N	265.328	3.382	0	30	CGAC	
OCc1ccc(-c2cccc(OC(F)(F)F)c2)nc1	35630077	KNLKEAHBJSPWMM-UHFFFAOYSA-N	269.222	3.140	0	30	CGAC	
C[C@H]1c2ccsc2CCN1S(=O)(=O)c1ccccc1	143620	AVCBHQIZGYKEFO-NSHDSACASA-N	293.413	3.056	0	30	CGAC	
NC1(N)CCC(c2ccccc2)(c2ccccc2)CC1	60299568	MXMMKCKGERIECY-UHFFFAOYSA-N	266.388	3.160	0	30	CGAC	
CN(C)CCC[C@]1(c2ccccc2)NCCc2ccccc21	1999618	QLKCCGLEUFIVEC-HXUWFJFHSA-N	294.442	3.418	0	30	CGAC	
CCC1(CC)C(=O)N=C(Nc2ccc(C)cc2)N=C1O	33891163	DOXSWIDHSAODQQ-UHFFFAOYSA-N	273.336	3.066	0	30	CGAC	
CC[C@H](C)N1C(=O)Nc2cccc3c2[C@@H]1C(=O)C=C3C	223591168	QCIOWGPESFVCSQ-BONVTDFDSA-N	270.332	3.360	0	30	CGAC	
CCOC(=O)c1sc2ccc(NC(C)=O)cc2c1C	145549	MKOQDOBOIVUUSB-UHFFFAOYSA-N	277.345	3.345	0	30	CGAC	
CCC1(C)CC(=O)N(c2ccc(Cl)cc2)C(=O)C1	3119549	PEUHSPULJOUFPY-UHFFFAOYSA-N	265.740	3.410	0	30	CGAC	
Cc1cc(C(C)(C)C)ccc1NC(=O)CSCC(=O)O	145980	NTCJPLIZZNDDMQ-UHFFFAOYSA-N	295.404	3.049	0	30	CGAC	
Fc1ccc2sc(Br)nc2c1F	14985110	BVKKYRXHTZIMCQ-UHFFFAOYSA-N	250.067	3.337	0	30	CGAC	
CC(C)(C)c1cn2cccc(Br)c2n1	39325749	RKXTXRLORCHZHK-UHFFFAOYSA-N	253.143	3.394	0	30	CGAC	
Cc1nc(-c2nnc(S)n2-c2cccc(F)c2)cs1	120967	HOXNUZUMWLDJEF-UHFFFAOYSA-N	292.364	3.127	0	30	CGAC	
CN1c2ccc(Cl)cc2C(=O)N[C@@H]1[C@H]1CC=CCC1	4299823	PMOKHJAPDZULAY-HZMBPMFUSA-N	276.767	3.202	0	30	CGAC	
Cc1cccc(C)c1C(=O)[C@@H]1CCCC[C@@H]1C(=O)O	91676075	KPDXKWXAVCEDNQ-OLZOCXBDSA-N	260.333	3.377	0	30	CGAC	
CCN(CC)C(=O)c1ccc(Br)cc1C	48180986	PAXICWGHOUCQKI-UHFFFAOYSA-N	270.170	3.240	0	30	CGAC	
FC(F)(F)c1cc(I)cs1	642885729	SPNAFJNULASVNE-UHFFFAOYSA-N	278.036	3.372	0	30	CGAC	
O=Cc1cc(F)cc(C(F)(F)F)c1Br	575689994	QPUHXPULFBVKLZ-UHFFFAOYSA-N	271.007	3.420	0	30	CGAC	
Cc1cccc(C)c1NC(=S)N1C[C@H](C)O[C@@H](C)C1	13658035	OTUFNFFXFHPOJK-STQMWFEESA-N	278.421	3.109	0	30	CGAC	
COc1ccc(-c2nc3ccccc3[nH]2)c(OC)c1OC	481131	ZMRGQVVZKQOXCU-UHFFFAOYSA-N	284.315	3.256	0	30	CGAC	
CCCSc1ccc(C(=O)Cn2ccnc2)cc1	5424278	BZMZMIMVNYUOIC-UHFFFAOYSA-N	260.362	3.268	0	30	CGAC	
CN(C)c1ccccc1Cc1ccccc1N(C)C	38612042	DTNQFFYVOVIRFQ-UHFFFAOYSA-N	254.377	3.409	0	30	CGAC	
O=S1(=O)C=C[C@@H](Sc2ccc(Cl)c(Cl)c2)C1	1857793000	YWBWKVMYNYBKKT-MRVPVSSYSA-N	295.212	3.396	0	30	CGAC	
CCCCc1ccc2ccccc2c1S(=O)(=O)O	5832313	BMRVLXHIZWDOOK-UHFFFAOYSA-N	264.346	3.429	0	30	CGAC	
COc1ccccc1CN[C@@H]1C[C@H]1c1ccccc1	44423843	JYSZLOJJRAJVHI-JKSUJKDBSA-N	253.345	3.341	0	30	CGAC	in-vitro
Cc1cc(N2CCCC2=O)ccc1-c1ccc(C(=O)O)cc1	26544665	UCYCSNQPYZDKBS-UHFFFAOYSA-N	295.338	3.487	0	30	CGAC	
CCCCNC(=O)Oc1ccc(C2=NCCS2)cc1	4394394	OUBMDYCXTDANEM-UHFFFAOYSA-N	278.377	3.069	0	30	CGAC	in-vivo
COc1ccc2c(c1)CC[C@@H]1CN(Cc3ccccc3)N=C21	36049453	TYRRPWIKZKTXME-MRXNPFEDSA-N	292.382	3.478	0	30	CGAC	
C[C@H]1C[C@H](NC(=O)c2ccccc2N)CC(C)(C)C1	144146	OMHBNTIBEQRKOR-RYUDHWBXSA-N	260.381	3.213	0	30	CGAC	
c1csc(-c2noc(CNC3Cc4ccccc4C3)n2)c1	20421620	WMMWKOASBYHONC-UHFFFAOYSA-N	297.383	3.055	0	30	CGAC	
CC(C)(C)OC(=O)[C@@H]1CCC[C@@H](C(=O)OC(C)(C)C)C1	90624064	UMYBJJQPKODXDD-VXGBXAGGSA-N	284.396	3.476	0	30	CGAC	
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2C1	248335771	NLEZJOZTZVGWNB-IEBDPFPHSA-N	295.741	3.405	0	30	CGAC	
CNCCOc1ccc2cc(Br)ccc2c1	20525269	KCUWAXAWRYITET-UHFFFAOYSA-N	280.165	3.201	0	30	CGAC	in-vitro
O=C(O)c1ncoc1-c1c(Cl)cccc1Cl	43304608	XJKZQXXYYHHNHB-UHFFFAOYSA-N	258.060	3.347	0	30	CGAC	in-vitro
Cc1n[nH]cc1-c1nc(-c2ccc(Cl)cc2)no1	141344	BSOYOMDWYJWMGP-UHFFFAOYSA-N	260.684	3.089	0	30	CGAC	
Brc1ccc(Nc2nccs2)nc1	44121729	ICKJXDUTDPHZOB-UHFFFAOYSA-N	256.128	3.044	0	30	CGAC	
CCOC(=O)C(F)(F)c1ccc(Br)s1	219491732	QTRBICWOMVCURG-UHFFFAOYSA-N	285.109	3.166	0	30	CGAC	
CCC[C@@H](C(=O)Nc1ccc2c(c1)ncn2C)n1cccc1	952963389	QCSGODUYBPLCFG-INIZCTEOSA-N	296.374	3.355	0	30	CGAC	
O=C1c2ccccc2CC[C@@H]1CCN1CCCCC1	2012221	OLYOMTHVPHBVSF-OAHLLOKOSA-N	257.377	3.308	0	30	CGAC	
O=Cc1cc(Br)cc(CC(F)(F)F)c1	263620182	QDMMZECHLUMZGL-UHFFFAOYSA-N	267.044	3.366	0	30	CGAC	
COc1ccccc1-c1nc(Cl)cc(Cl)n1	58049000	AZBDVWYFUCOXOH-UHFFFAOYSA-N	255.104	3.459	0	30	CGAC	
COc1ccc(Cn2cc(-c3ccccc3)nc2C=O)cc1	95934603	ITEDFSRLOPVSCX-UHFFFAOYSA-N	292.338	3.420	0	30	CGAC	
O=C(NCC1CC1)c1cccnc1Oc1ccccc1	91178	LQNRWOKAAAOCIX-UHFFFAOYSA-N	268.316	3.014	0	30	CGAC	
COc1cc(CC(=O)O)cc(-c2ccc(C)cc2)c1	2005585	XFYRRXPNORLDHG-UHFFFAOYSA-N	256.301	3.298	0	30	CGAC	
O=c1cc(-c2ccccc2)[nH]c2cc(-c3cccs3)nn12	8892266	ZBVSSGRUWJGLLD-UHFFFAOYSA-N	293.351	3.418	0	30	CGAC	
Cc1cc(C)n2nc(C(C)(C)C)c(Br)c2n1	169285	UBHQCGPMTJZQLR-UHFFFAOYSA-N	282.185	3.406	0	30	CGAC	
Brc1cnc(Sc2ccccc2)cn1	90550572	MFOPNDSLEFEENV-UHFFFAOYSA-N	267.151	3.390	0	30	CGAC	
CCOC(=O)c1csc(COc2ccccc2F)n1	328391921	KHOVAUVLRQCICR-UHFFFAOYSA-N	281.308	3.038	0	30	CGAC	
N[C@@H](c1ccc(O)cc1)c1cccc(Br)c1	16697350	QEYJAQHOURMNGR-ZDUSSCGKSA-N	278.149	3.203	0	30	CGAC	
COc1cc(O)c(C(=O)Cc2cccc(C)c2)cc1OC	139668673	XECREPGRUZYQHO-UHFFFAOYSA-N	286.327	3.143	0	30	CGAC	
Cc1cc(O)c(C(=O)c2cnn(-c3ccccc3)c2)cc1C	90711402	BQTCZFCFQURLAF-UHFFFAOYSA-N	292.338	3.426	0	30	CGAC	
Cc1cccc(Cl)c1NC(=O)CNCc1ccccc1	95859899	MYZFJXXHPFHWDX-UHFFFAOYSA-N	288.778	3.377	0	30	CGAC	
FC(F)(F)[C@@H]1Cc2cc(Br)ccc2N1	76699451	AWZWUAILGSGIFI-QMMMGPOBSA-N	266.060	3.348	0	30	CGAC	in-vitro
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1cccs1	156590	PUBNGGHNHXMDRL-JTQLQIEISA-N	286.356	3.126	0	30	CGAC	
CCCCCCN(CCCCCC)C(=O)CC(=O)O	50917216	AIHQUMSKDDENBY-UHFFFAOYSA-N	271.401	3.450	0	30	CGAC	
O=C1CS[C@@H](c2cccnc2)N1c1ccc(F)cc1F	1045894	SSAKGQNJRHHSTI-AWEZNQCLSA-N	292.310	3.138	0	30	CGAC	
Ic1ccc(Oc2ccccn2)cc1	42205770	DAADYVOZSKIQTG-UHFFFAOYSA-N	297.095	3.479	0	30	CGAC	
COc1ccc([C@@H]2C[C@@H]2C(C)=NOC(=O)C2CC2)cc1	4013413	DXYXCZMVQSUPJD-CABCVRRESA-N	273.332	3.128	0	30	CGAC	
CCOC(=O)[C@H](C)c1ccc2c(c1)Cc1cccnc1O2	21984138	NIAIDINVKZAMSL-LLVKDONJSA-N	283.327	3.445	0	30	CGAC	
Cc1nn(-c2ccccc2)c(C(F)(F)Cl)c1C(=O)O	74942718	UQFUWUZYTOXPFS-UHFFFAOYSA-N	286.665	3.167	0	30	CGAC	in-vitro
NCC1(c2ccc(Br)cc2Cl)CC1	84623565	MVHGKZPISMBYQA-UHFFFAOYSA-N	260.562	3.093	0	30	CGAC	
Cc1cccc2c1cc(CO)n2C(=O)OC(C)(C)C	642771820	JUBXOZZPKGYUQK-UHFFFAOYSA-N	261.321	3.225	0	30	CGAC	
O=C(O)CCSc1cccc2cccc(C(=O)O)c12	173112	VEIUEHQZPOXCCX-UHFFFAOYSA-N	276.313	3.105	0	30	CGAC	
CSc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1	13658501	GTRWSTBFARSWCZ-UHFFFAOYSA-N	259.256	3.212	0	30	CGAC	
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](N)C1CCCCC1	407000784	LQKMRLVWXSBQOL-ZIAGYGMSSA-N	284.444	3.443	0	30	CGAC	
CC(=O)SCc1cc(Br)cs1	30677720	DXXKZFBOHBWBFO-UHFFFAOYSA-N	251.170	3.290	0	30	CGAC	
CCOC(=O)c1ccc(Br)cc1SC	90470757	JJERLBBYFKGTCE-UHFFFAOYSA-N	275.167	3.348	0	30	CGAC	
CC(C)(C)OC(=O)[C@@H](CCCc1ccccc1)C(=O)O	607716618	ZRTPGUJSKZDQCU-ZDUSSCGKSA-N	278.348	3.052	0	30	CGAC	
COC(=O)C[C@H](C)[C@H](C)CC[C@H](C)[C@H](C)CC(=O)OC	32217275	IZNQFLNNTQVCGO-LVEBTZEWSA-N	286.412	3.437	0	30	CGAC	
CC(=O)c1ncc(C(F)(F)F)cc1Br	95093444	OJRLRMIXUHYYMO-UHFFFAOYSA-N	268.032	3.066	0	30	CGAC	
CCOC(=O)c1cc(CC)sc1Br	39250645	KBMPNRNRPHZFCW-UHFFFAOYSA-N	263.156	3.250	0	30	CGAC	
O[C@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1	207	IAWIJHCUEPVIOO-LJQANCHMSA-N	292.382	3.402	0	30	CGAC	in-man
O=C1OCCC/N=C(/c2ccccc2)c2ccccc21	144102	XRVSZROGZLIQSB-VLGSPTGOSA-N	265.312	3.085	0	30	CGAC	
CSc1nc2nccc(C=Cc3ccccc3)n2n1	4051476	JVJCLXHJJRDDEV-UHFFFAOYSA-N	268.345	3.017	0	30	CGAC	
COc1cc2c(cc1OC)C(=O)[C@@H](c1ccccc1)C2	21989848	GMBBKSBARMHNKK-CYBMUJFWSA-N	268.312	3.226	0	30	CGAC	
COc1cccc(NC(=O)OC(C)(C)C)c1[C@H](C)O	34607692	DXJQWCAYCRAIQP-VIFPVBQESA-N	267.325	3.096	0	30	CGAC	
CC(C)(C)OC(=O)N[C@H]1CCNc2cc(F)ccc21	68575610	HPLDNNWWDALARO-NSHDSACASA-N	266.316	3.207	0	30	CGAC	in-vitro
COC(=O)Oc1cc2cc(Cl)ccc2n1C(=O)OC	140664606	HLIRXPKDNYMDQU-UHFFFAOYSA-N	283.667	3.054	0	30	CGAC	
O=C(CSCc1ccccc1)NC1Cc2ccccc2C1	171446	GYLXYAQQRONJJK-UHFFFAOYSA-N	297.423	3.203	0	30	CGAC	
O=C(O)c1cc(-c2ccccc2)ccc1C1OCCO1	85482073	GMGOEJAMVQNSJA-UHFFFAOYSA-N	270.284	3.097	0	30	CGAC	
Cc1c(C=C(Cl)Cl)cccc1OP(=O)(O)O	204979777	LXUDYDINMYOMMN-UHFFFAOYSA-N	283.047	3.243	0	30	CGAC	
FC1(F)CCc2nc(Br)sc2C1	257846501	AHMQIPPFLJJTOG-UHFFFAOYSA-N	254.099	3.030	0	30	CGAC	
Clc1ncc2ccccc2c1I	725328849	YREJHIYXRPJGHG-UHFFFAOYSA-N	289.503	3.493	0	30	CGAC	
O=C(NCc1csc2ccc(Cl)cc12)c1ccno1	148006	VEAHPXKRELTFCK-UHFFFAOYSA-N	292.747	3.473	0	30	CGAC	
O=Cc1ccc(OC(F)F)c(OC2CCCC2)c1	39325627	FQHDWLJLONFERM-UHFFFAOYSA-N	256.248	3.422	0	30	CGAC	
CCOC(=O)c1sc(SC)c([C@@H](C)O)c1C	125611	AMQNFKAZRWFNHL-SSDOTTSWSA-N	260.380	3.008	0	30	CGAC	
O=C1c2c(Cl)cc(Cl)cc2OC[C@H]1n1ccnc1	39139949	CZVYCCDLIGGKML-SECBINFHSA-N	283.114	3.006	0	30	CGAC	
CC(=O)c1cc(Cl)ccc1I	230278590	SUJDECOOPAEOOU-UHFFFAOYSA-N	280.492	3.147	0	30	CGAC	
N#CC(=Cc1ccccc1)S(=O)(=O)c1ccccc1	6297524	DUYMQMOILXJIET-UHFFFAOYSA-N	269.325	3.025	0	30	CGAC	
CN(C(=O)OC(C)(C)C)c1ncccc1Br	607717301	KKZZCVCKBOBNDK-UHFFFAOYSA-N	287.157	3.215	0	30	CGAC	
Cc1sc(Cl)cc1I	34523387	UBURVSTVPDWNJC-UHFFFAOYSA-N	258.511	3.315	0	30	CGAC	
COc1ccc(COc2ccc(C(=O)O)c(F)c2)cc1	72233049	CBFSUECBHMOOAR-UHFFFAOYSA-N	276.263	3.112	0	30	CGAC	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](C2CCCCC2)C1	96663789	UDCXRGMZEWXXTL-OLZOCXBDSA-N	297.395	3.134	0	30	CGAC	
COC(=O)c1cc(Cl)ccc1NC(=O)c1ccccc1	46156482	ZOEOXNWLWRYJOS-UHFFFAOYSA-N	289.718	3.379	0	30	CGAC	
CN(c1ccc(Br)cc1)C(F)(F)F	95074362	MINGWLDYDMJYGT-UHFFFAOYSA-N	254.049	3.405	0	30	CGAC	
COc1ccc(-c2cc(F)c(F)c(F)c2)c(N)c1	1240982976	ONIGUEZPRVXORC-UHFFFAOYSA-N	253.223	3.362	0	30	CGAC	
CCOC(OCC)c1ccc(C=Cc2nccc(N)n2)cc1	4049950	SBMIKSLQBMNSSR-UHFFFAOYSA-N	299.374	3.301	0	30	CGAC	
NC[C@H]1CCSc2[nH]c3ccc(Cl)cc3c21	33867068	SXGIUXPCEVZFRI-SSDOTTSWSA-N	252.770	3.359	0	30	CGAC	
Cn1c2c(c3ccccc31)C1=NCCN1c1ccccc1-2	32269568	SDMIRMPEUDBIGW-UHFFFAOYSA-N	273.339	3.426	0	30	CGAC	
Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1	117876557	LTULZFCVAWXEKT-UHFFFAOYSA-N	282.303	3.005	0	30	CGAC	
Cc1cc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)no1	83067	RZCVOLJLAKDVBR-UHFFFAOYSA-N	297.339	3.263	0	30	CGAC	
COc1cccc(C(=O)c2c(N)sc3c2CCC3)c1	19776236	QNZDATPYUFQDJS-UHFFFAOYSA-N	273.357	3.059	0	30	CGAC	in-vitro
C[C@](O)(C(=O)O)c1cccc2c(-c3ccccc3)coc12	38614185	OVJJASWJBZNICC-QGZVFWFLSA-N	282.295	3.392	0	30	CGAC	
COc1ccccc1CN[C@@H]1CCCN[C@H]1c1ccccc1	19360857	DTQNEFOKTXXQKV-MJGOQNOKSA-N	296.414	3.278	0	30	CGAC	in-vivo
O=c1oc(-c2ccc(Cl)cc2)nnc1-c1ccccc1	103283	FVHVABGJYDNSDM-UHFFFAOYSA-N	284.702	3.417	0	30	CGAC	
CCO[C@H]1c2ccccc2C(=O)N(C)c2ccccc21	2019984	BLGFGFHRMMDRPC-INIZCTEOSA-N	267.328	3.403	0	30	CGAC	in-man
CC(C)(C)c1ccc2ccccc2c1S(=O)(=O)O	33611219	XKNCTQRIHLMQLT-UHFFFAOYSA-N	264.346	3.384	0	30	CGAC	
COc1ccc(CNc2ccc3c(c2)CCC(=O)N3)cc1	37123717	MGZZEYOALWZGHA-UHFFFAOYSA-N	282.343	3.192	0	30	CGAC	in-vitro
O=C1CN(c2ccccc2Cl)c2ccccc2N1	259399364	RHWOKXRHOYJHQT-UHFFFAOYSA-N	258.708	3.430	0	30	CGAC	
COP(=O)(OC)O/C=C(\Cl)COC(C)(C)C	33650053	GZYOOBPIOVWSJX-FPLPWBNLSA-N	272.665	3.299	0	30	CGAC	
COc1ccc2c(ccc3occ(C)c(=O)c32)c1OC	32267596	NBEARSVZTXUXRQ-UHFFFAOYSA-N	270.284	3.272	0	30	CGAC	
COCc1cc(OC(C)C)nc(-c2cccc(C)c2)n1	89880	HJVZNPBIBHDYEM-UHFFFAOYSA-N	272.348	3.386	0	30	CGAC	
CC1(C)C(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)[C@@H]21	334163831	LGGQTDSTIKJAFO-KBPBESRZSA-N	287.359	3.013	0	30	CGAC	
O=C1c2ccccc2C(=O)N1c1ccc2c(c1)CC=C2	72233111	OSTDSUYSLBEQGU-UHFFFAOYSA-N	261.280	3.057	0	30	CGAC	
CCCOC(=O)COc1ccc(Cl)cc1Cl	2039105	URELEWKDONECLX-UHFFFAOYSA-N	263.120	3.325	0	30	CGAC	
O=Cc1c2c(cc3c1=Nc1ccc(O)cc1-3)=Nc1ccccc1-2	504156864	FAECLRRMRKXFJJ-UHFFFAOYSA-N	298.301	3.068	0	30	CGAC	
C[C@@H]1CC[C@H](NCCCNC(=O)OC(C)(C)C)C[C@H]1C	238856812	XCIRHOITTUMSKX-MCIONIFRSA-N	284.444	3.316	0	30	CGAC	
Oc1ncc(Oc2ccc(Cl)cc2Cl)cn1	13467758	PVOLMFSRQYBZTR-UHFFFAOYSA-N	257.076	3.281	0	30	CGAC	
CC(=O)c1sc2nc(-c3ccccc3)nc(C)c2c1N	132612	AJHBNPRQILKFEM-UHFFFAOYSA-N	283.356	3.452	0	30	CGAC	
Cc1cc(C(=O)N2CCC[C@@H]2c2cccc(F)c2)no1	21791367	FBSPICNSSVNHRN-CQSZACIVSA-N	274.295	3.099	0	30	CGAC	in-vitro
COC(=O)c1ccc(-c2cccc(Br)n2)cc1	90513392	ABGOWWRBTFZQSA-UHFFFAOYSA-N	292.132	3.298	0	30	CGAC	
NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3C[C@@H]([C@@H]4[C@H]5CC[C@@H](C5)[C@@H]34)[C@H]12	256319355	RIZITHXTPOYYMA-LNOQMUQKSA-N	257.421	3.146	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cccc2[nH]c(C=O)cc12	2265384995	OLJRCKGTMWCZLU-UHFFFAOYSA-N	260.293	3.327	0	30	CGAC	
CC(C)[C@](O)(c1ccc(Cl)cc1)c1cncnc1	5761483	RKLCNSACPVMCDV-AWEZNQCLSA-N	262.740	3.022	0	30	CGAC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1OC	113260598	LHHXGEJHEIZTBR-UHFFFAOYSA-N	275.260	3.404	0	30	CGAC	
CCn1nccc1-c1ccccc1C[C@H]1CCCCN1	1535184694	OFLXJSQGMMKELM-OAHLLOKOSA-N	269.392	3.255	0	30	CGAC	
CCc1cccc(CC)c1OC(=O)[C@H](C)N(CC)CC	83295507	RZMPIRKHKYNEOV-ZDUSSCGKSA-N	277.408	3.447	0	30	CGAC	
CCCCCCC1(CCC2(C)OCCO2)OCCO1	32223023	CMKCDPBHSWWGRE-UHFFFAOYSA-N	272.385	3.243	0	30	CGAC	
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)CO	34097854	OCMYJNQOMOQOQM-MLXJJICHSA-N	276.376	3.061	0	30	CGAC	
CC(=O)N[C@@H]1CCOC2(CCC(c3ccccc3)CC2)C1	44137369	SIGOOXAVABKJDB-LXPRWKDFSA-N	287.403	3.398	0	30	CGAC	
CC(=O)Oc1ccc(CC(=O)c2cccnc2Cl)cc1	299803494	UCVPZJZBOFYELK-UHFFFAOYSA-N	289.718	3.086	0	30	CGAC	
Cc1ccc(C(=O)O)c(C)c1N(CCCl)CCCl	2014337	HRDXLCGXZZRIQG-UHFFFAOYSA-N	290.190	3.286	0	30	CGAC	
COC(=O)n1ccc2c(Br)cccc21	196611142	YNYACKHOGSXQKR-UHFFFAOYSA-N	254.083	3.018	0	30	CGAC	
c1ccc(C(c2ccccc2)N2CC(C3COC3)C2)cc1	253532827	BLFOJDRELOZMOM-UHFFFAOYSA-N	279.383	3.354	0	30	CGAC	
CNC(=O)c1ccc(-c2cc3cccc(Cl)c3cn2)cn1	1777699121	SUOBTVRYZZKWON-UHFFFAOYSA-N	297.745	3.310	0	30	CGAC	
Oc1cccc(C=NNc2cccc3cccnc23)c1	13154897	QZWAXTKQEOEKLZ-UHFFFAOYSA-N	263.300	3.386	0	30	CGAC	
COC(=O)c1cc(OC)ccc1Oc1cccc(OC)c1	112531	LVGQLGNCXZUEJL-UHFFFAOYSA-N	288.299	3.283	0	30	CGAC	
CC(=O)Oc1ccc(Oc2ccc(OC(C)=O)cc2)cc1	39221565	CEYHCFWLAASWDU-UHFFFAOYSA-N	286.283	3.330	0	30	CGAC	
CC(=O)O[C@@H]1CC(C)=C2[C@H](C=C(C)C(=O)O)CC[C@@H](C)[C@H]21	2265298477	VBBXZFLAYWAXSK-NXYFWLRCSA-N	292.375	3.332	0	30	CGAC	
CSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1	17747302	XXNZPOVZCFTKBV-UHFFFAOYSA-N	298.770	3.184	0	30	CGAC	
Nc1ncnc(SCc2c(Cl)cccc2Cl)n1	164670	ADCUKLIHSHGORF-UHFFFAOYSA-N	287.175	3.053	0	30	CGAC	
CSc1nc2ccccc2c(=O)n1CCc1ccccc1	72545	ZUMKXWFFCCDWHG-UHFFFAOYSA-N	296.395	3.361	0	30	CGAC	
O=C(CCSc1cccs1)Nc1cccnc1	107725	UUMWOQJQLZASMC-UHFFFAOYSA-N	264.375	3.264	0	30	CGAC	
Nc1cc(F)c(Br)cc1C(F)(F)F	307545971	LGXAFZRWIJYCBJ-UHFFFAOYSA-N	258.012	3.189	0	30	CGAC	
CC(C)(C)C(=O)c1cc(Br)ccc1O	52068551	UBPIREDFJDZQMX-UHFFFAOYSA-N	257.127	3.384	0	30	CGAC	in-vitro
Cn1ccc(-c2ccccc2Nc2ccnc(Cl)n2)n1	888088128	OIEVYHQIZYDBEY-UHFFFAOYSA-N	285.738	3.274	0	30	CGAC	
O=C(NCC[C@@H]1CC1(Cl)Cl)Nc1ccccc1	142102	CYOADUWVWUWXDC-SECBINFHSA-N	273.163	3.392	0	30	CGAC	
C[C@H]1CC(C[C@H]2C[C@H](C)[C@@H](N)[C@H](C)C2)C[C@H](C)C1N	256664138	JHCBFGGESJQAIQ-VSYRBYANSA-N	266.473	3.396	0	30	CGAC	
O=C(CSc1ccccn1)Nc1c(F)cccc1F	138508	PBUFJRXGVFKALL-UHFFFAOYSA-N	280.299	3.091	0	30	CGAC	
Cc1cc(C(C)(C)C)ccc1NC(=O)CCC(=O)O	146065	FURUFKGZZYHLKK-UHFFFAOYSA-N	263.337	3.096	0	30	CGAC	
CC(C)(C)c1ccc(-c2nc(O)c(CC(=O)O)s2)cc1	117493	VUCFIEJHQDKXBJ-UHFFFAOYSA-N	291.372	3.440	0	30	CGAC	
CC(=O)n1cc(-c2nsc(Nc3ccccc3)n2)c(C)n1	107830	JKXQFMYJFBOVMQ-UHFFFAOYSA-N	299.359	3.114	0	30	CGAC	
O=C(c1ccccc1)c1ccc(-c2ccccc2)nn1	6667195	ZVWOOBBLHKMRFK-UHFFFAOYSA-N	260.296	3.375	0	30	CGAC	
CCOP(=O)(OCC)c1cccc(Br)c1	96395058	RPBJRLXLLONXDW-UHFFFAOYSA-N	293.097	3.341	0	30	CGAC	
COc1cccc([C@]2(Cl)CCCC[C@H]2CN)c1	33867430	JOQQPFMZRONACM-GXTWGEPZSA-N	253.773	3.278	0	30	CGAC	
CC(C)Oc1ccc(-c2nnc(N)s2)cc1Cl	84173729	UYFCMQOSHSTGKJ-UHFFFAOYSA-N	269.757	3.228	0	30	CGAC	
COc1ccc([C@H](O)[C@H](C)C(=O)c2ccccc2)cc1	21996824	ACGOCZRLBYATQI-SJKOYZFVSA-N	270.328	3.248	0	30	CGAC	
C[C@@H]1[C@@H](CC2=Nc3ccccc3C2=O)CCCN1C	138969086	UGIJSHKVVAZQDJ-VXGBXAGGSA-N	256.349	3.076	0	30	CGAC	
CC(C)(C)OC(=O)N1CCOC[C@H]1c1cccc(F)c1	521398991	LFHIKWHIMKDSJZ-ZDUSSCGKSA-N	281.327	3.134	0	30	CGAC	
O=C(Cl)[C@@H](C(=O)Oc1ccccc1)c1ccccc1	111868500	MCVBDJMXSHYJAZ-ZDUSSCGKSA-N	274.703	3.141	0	30	CGAC	
Fc1cc(Br)cc(OCC(F)F)c1F	39325854	GOMLZMRDYIKXMR-UHFFFAOYSA-N	273.023	3.371	0	30	CGAC	
C[C@H]1CCCc2nc(Br)c(Br)n21	2265385188	NPDNBAGZEGHQMQ-YFKPBYRVSA-N	293.990	3.305	0	30	CGAC	
C[C@H](c1ccccc1)N1C(=O)CC[C@H]2CC(=O)CC[C@@H]21	4321908	VWSJENPSMIMXHA-INWMFGNUSA-N	271.360	3.108	0	30	CGAC	
COc1ccc(OCOc2ccc(OC)cc2)cc1	6018351	QFFLBMLWXFZRRN-UHFFFAOYSA-N	260.289	3.119	0	30	CGAC	
O=C(O)[C@@H]1C[C@H]1c1cccc(Br)c1Cl	706495505	KVLNIOVBCFNFAS-NKWVEPMBSA-N	275.529	3.291	0	30	CGAC	
CC(C)(C)OC(=O)N[C@H](C[C@H]1CCCNC1)C1CCCC1	616583065	UXSVPXSUDGCLOV-UKRRQHHQSA-N	296.455	3.460	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)C(=O)C1	35571185	KBMQNGYUUCXJRM-ZDUSSCGKSA-N	293.338	3.119	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1C1(C(=O)O)CCC1	1535971657	BPDYUQBRUCSXHV-LLVKDONJSA-N	283.368	3.031	0	30	CGAC	
Brc1ccc2c(c1)CC[C@H]2NC1CC1	40226028	JWELFELQBJIIID-GFCCVEGCSA-N	252.155	3.188	0	30	CGAC	
COc1cc(C[C@@H]2CCCCN2)cc(C(F)(F)F)c1	32099144	JSRAJJAABBYYJQ-LBPRGKRZSA-N	273.298	3.399	0	30	CGAC	
Nc1ccccc1SC[C@@H](O)Cn1ccc2ccccc21	117352	JWBDZYWSSBZJLM-AWEZNQCLSA-N	298.411	3.377	0	30	CGAC	
Sc1cc(-c2ccccn2)nc(-c2ccccn2)c1	35654118	RVNQZFSATGNDPU-UHFFFAOYSA-N	265.341	3.494	0	30	CGAC	
CC(C)(C)c1ccc(S/C(=C/C(=O)O)C(=O)O)cc1	4300831	GMEMNXSHRFSLPB-DHZHZOJOSA-N	280.345	3.129	0	30	CGAC	
COC(=O)[C@]1(c2ccccc2)ON=C(C)[C@H]1c1ccccc1	35012238	VKEGIYCYNXDJCU-FUHWJXTLSA-N	295.338	3.245	0	30	CGAC	
CSc1nnc(-c2ccc(Br)s2)n1C	125179	VZQIMUIKXQUWKC-UHFFFAOYSA-N	290.211	3.028	0	30	CGAC	
Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccccc1	5730173	MXFHUAREZRSXMW-UHFFFAOYSA-N	268.268	3.180	0	30	CGAC	
CC(C)(C)OC(=O)n1ccc2c(Cl)nccc21	217587300	ODWJSMCAEKFKIS-UHFFFAOYSA-N	252.701	3.473	0	30	CGAC	
O=C(C=Cc1cnc2ccccc2c1)NCc1ccco1	2265279194	FYCACGGNHRQOPR-UHFFFAOYSA-N	278.311	3.157	0	30	CGAC	
CN(C)C[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc21	2009449	RVANMADEYIFXET-LJQANCHMSA-N	294.398	3.053	0	30	CGAC	
C[C@H](CO)c1ccccc1NC(=O)c1ccccc1	39073265	ZVPAGMNRGNGKED-GFCCVEGCSA-N	255.317	3.035	0	30	CGAC	
COc1cc(C)ccc1[C@H](C)CCC1OCCO1	222560640	DSLPEYHQGQKAIV-GFCCVEGCSA-N	250.338	3.260	0	30	CGAC	
C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12	97975662	BXPQXTJWPDQYMP-SCCROHOISA-N	298.382	3.042	0	30	CGAC	biogenic
CC(C)(C)OC(=O)NCc1cccc2c1CCCN2	258460892	ISYVSMIGONLKRY-UHFFFAOYSA-N	262.353	3.069	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](N)c2cc(Cl)ccc21	307127762	CNONDAZGXGVBOG-LLVKDONJSA-N	282.771	3.485	0	30	CGAC	
CCOC(=O)[C@@](O)(c1cccs1)C1CCCCC1	38647230	UWKQSWZLVGSIHT-AWEZNQCLSA-N	268.378	3.079	0	30	CGAC	
O=Cc1cccc(Br)c1OCC1CC1	42412147	MWRVKKDWERLOML-UHFFFAOYSA-N	255.111	3.050	0	30	CGAC	
COc1cc2c3c(c1)OCc1c(OC)c(O)cc(c1-3)CC2	14651137	RWCTZGNIHHTMKW-UHFFFAOYSA-N	284.311	3.067	0	30	CGAC	biogenic
CCC(=O)c1ccc2ccccc2c1OCC(C)=O	33867641	SLUVVOMOPIVVKI-UHFFFAOYSA-N	256.301	3.400	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](C2CCC(=O)CC2)C1	394647960	WKDHETJPYYKCOT-GFCCVEGCSA-N	267.369	3.003	0	30	CGAC	
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](O)CO	34097855	OCMYJNQOMOQOQM-YFGJHGBZSA-N	276.376	3.061	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](N)C[C@@H]1c1ccccc1	107275073	WDIVMNPKSPHVAQ-UONOGXRCSA-N	276.380	3.086	0	30	CGAC	
Brc1cccc2c1CNCC21CCCC1	95775060	HCWOFNDJYNBRBN-UHFFFAOYSA-N	266.182	3.364	0	30	CGAC	
COc1cc2nc(Br)sc2cc1OC	218494758	MTGQYPIUTNSWAD-UHFFFAOYSA-N	274.139	3.076	0	30	CGAC	
O=C1CC[C@H](Cc2ccc(-c3ccccc3)cc2)N1	114182822	SOBIWLIICMUXJK-MRXNPFEDSA-N	251.329	3.175	0	30	CGAC	
N[C@@H](c1cccc(C(F)(F)F)c1)C1CCOCC1	69309411	DQVBLMWUVHUBEG-GFCCVEGCSA-N	259.271	3.132	0	30	CGAC	
CC(C)(C)c1cc(I)ccc1N	38879971	CLQKQJQWOHPTSF-UHFFFAOYSA-N	275.133	3.171	0	30	CGAC	
O=C1CSCN1Cc1cc(Cl)cc(Cl)c1	74363	DWXPVRLEYDVZJS-UHFFFAOYSA-N	262.161	3.026	0	30	CGAC	
COC(=O)c1ccccc1N[C@@H](O)C[C@@H](C)c1ccccc1	96327739	AEARHBYNCLPVFQ-DYVFJYSZSA-N	299.370	3.397	0	30	CGAC	
Cc1nn(-c2ccccc2)c2oc(=O)cc(C(F)(F)F)c12	92154	TZZNZYQFRGOGDT-UHFFFAOYSA-N	294.232	3.306	0	30	CGAC	
COc1cc2c(cc1OC)C(=O)[C@H](c1ccccc1)C2	21989845	GMBBKSBARMHNKK-ZDUSSCGKSA-N	268.312	3.226	0	30	CGAC	
CC(C)(C)OC(=O)NCc1cc(N)cc(C(F)(F)F)c1	98096607	ITVMQUIBGJIBMO-UHFFFAOYSA-N	290.285	3.312	0	30	CGAC	
O=C(Oc1ccccc1N1CCCCC1)c1ccco1	152269	ZKPMZGBVRCZBMO-UHFFFAOYSA-N	271.316	3.489	0	30	CGAC	
ON=Cc1cccn1-c1ncc(C(F)(F)F)cc1Cl	254289815	FOLSOLHOFQDVLS-UHFFFAOYSA-N	289.644	3.353	0	30	CGAC	
CCOC(=O)[C@@H]1CC12CCC(NC(=O)OC(C)(C)C)CC2	261506879	BYKQULNZCLBDPQ-BGMSHATGSA-N	297.395	3.023	0	30	CGAC	
CCCCCCOC(=O)c1ccc(O)c(OC)c1	4529151	XMZOLZUIEQZXOB-UHFFFAOYSA-N	252.310	3.138	0	30	CGAC	
O=C(O)[C@@H](CC(F)(F)F)c1ccc(Cl)cc1	86366161	KBJFHBNOYKJZDB-QMMMGPOBSA-N	252.619	3.461	0	30	CGAC	
CCOC(=O)Cc1csc(-c2ccc(F)cc2F)n1	121397	OOLNYSJDLPGCOA-UHFFFAOYSA-N	283.299	3.194	0	30	CGAC	
COC(=O)c1ccc(Oc2ccc(OC)cc2)cc1	20391016	IHBXGAXXJNVDHD-UHFFFAOYSA-N	258.273	3.274	0	30	CGAC	
O=c1[nH]nc(-c2cccs2)cc1Cc1ccsc1	78929	ZCMBZUXYERWGTK-UHFFFAOYSA-N	274.370	3.151	0	30	CGAC	
N[C@H](CSC[C@@H](N)c1ccccc1)c1ccccc1	204950094	CRMSZVVODPFNDK-HZPDHXFCSA-N	272.417	3.120	0	30	CGAC	
CC(C)(C)c1nc(-c2ccc(C(F)(F)F)cn2)no1	124332	KQNUNLCRBWHSTL-UHFFFAOYSA-N	271.242	3.448	0	30	CGAC	
CC(C)c1ncc(Sc2ccccc2)c(C(=O)O)n1	50364571	HPBXSECKFMAAGS-UHFFFAOYSA-N	274.345	3.449	0	30	CGAC	
Cc1cc(-c2nnc(-c3ccccc3Cl)o2)no1	121454	ZCDXRKMRIANHIB-UHFFFAOYSA-N	261.668	3.353	0	30	CGAC	
CC(C)(Cc1ccc(Br)c(F)c1)C(=O)O	258760190	WLYUKUQSXILIMN-UHFFFAOYSA-N	275.117	3.242	0	30	CGAC	
COc1ccc([C@H]2c3ccsc3CCN2C(C)=O)cc1	107377	QWAOUGAELOLLAV-INIZCTEOSA-N	287.384	3.251	0	30	CGAC	
CCOC(=O)[C@](O)(c1cccs1)C1CCCCC1	38647232	UWKQSWZLVGSIHT-CQSZACIVSA-N	268.378	3.079	0	30	CGAC	
Cc1nc(SC2CCCC2)sc1CC(=O)O	19812749	SKQWEAXGNHQLAD-UHFFFAOYSA-N	257.380	3.113	0	30	CGAC	
Cc1cc(C)cc(NC(=O)NC[C@@H](O)c2ccccc2)c1	152409	TWPYEGIQMNHJMQ-MRXNPFEDSA-N	284.359	3.159	0	30	CGAC	
CC(C)(C)NC(=O)N1CCC(C(=O)c2ccccc2)CC1	1043647	VCZFHYPEEBKNGU-UHFFFAOYSA-N	288.391	3.089	0	30	CGAC	
CC(=O)Nc1ccc([C@H]2Nc3ccc(C)cc3O2)cc1	145095	SHNJAYMKIABMKT-INIZCTEOSA-N	268.316	3.457	0	30	CGAC	
CCCCCC(=O)Nc1c2sscc-2n(C)c1=O	5820117	ZXLPBBAXZZCKNU-UHFFFAOYSA-N	284.406	3.132	0	30	CGAC	biogenic
COc1ccc(C)c(NC(=O)NCc2ccccc2)c1	171162	WBTKLHHXKIIHLB-UHFFFAOYSA-N	270.332	3.325	0	30	CGAC	
Cc1ccc(C=NNC(=O)c2ccc3ncccc3c2)cc1	12954372	SNJLVSPGTXMNEK-UHFFFAOYSA-N	289.338	3.307	0	30	CGAC	
CCCC[C@@H](NCCC)C(=O)c1ccc2c(c1)OCO2	2265385118	DAULVIHXSNPWIV-CYBMUJFWSA-N	277.364	3.156	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cccc(Br)c1N	101008262	IUKRRDXOAMPHGS-UHFFFAOYSA-N	287.157	3.378	0	30	CGAC	
CCOC(=O)/C=C1\CCSc2ccc(F)cc21	725395812	CTBZAYJKVDCKPZ-VQHVLOKHSA-N	252.310	3.268	0	30	CGAC	
Cc1ccccc1-c1cn2c(C(=O)O)csc2n1	40440928	CXVYKFKDMPPSOO-UHFFFAOYSA-N	258.302	3.069	0	30	CGAC	
CC(=O)c1c(Br)cccc1Br	79923401	OQWDNVTVMGJGSF-UHFFFAOYSA-N	277.943	3.414	0	30	CGAC	
O[C@@H]1CCCC[C@H]1Nc1ccccc1Br	37691225	UHHFUTFRKBIWMJ-VXGBXAGGSA-N	270.170	3.165	0	30	CGAC	in-vitro
CCC[C@H](N[C@H](C)CC)C(=O)c1ccc2c(c1)OCO2	2265385104	BKWYAZGGZTXSSF-YPMHNXCESA-N	277.364	3.155	0	30	CGAC	
O=C(O)CCC(=O)NCc1csc2ccc(Cl)cc12	147736	SDPXDHPQYOFEKW-UHFFFAOYSA-N	297.763	3.036	0	30	CGAC	
CCOP(=O)(OCC)Oc1ccc2ccc(=O)oc2c1	13829379	LZXQXHKDCNQUOF-UHFFFAOYSA-N	298.231	3.353	0	30	CGAC	
CCCC(CCC)NC[C@@H](C)OC(=O)c1ccc(N)cc1	1855311	MCSFKWJOXYUHRW-CYBMUJFWSA-N	292.423	3.373	0	30	CGAC	
CC(=O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1C	142251	ZSBVXEQHFXLLJS-UHFFFAOYSA-N	268.238	3.402	0	30	CGAC	
O=C(O)[C@@]1(Cc2ccccc2)CCc2ccccc21	83798346	DVUFWAJSVZUQTP-QGZVFWFLSA-N	252.313	3.198	0	30	CGAC	
N[C@H](CSC[C@H](N)c1ccccc1)c1ccccc1	204950068	CRMSZVVODPFNDK-IYBDPMFKSA-N	272.417	3.120	0	30	CGAC	
COc1ccc(COC(=O)NC=Cc2ccco2)cc1	2265278909	WPARMSIFOXACQZ-UHFFFAOYSA-N	273.288	3.185	0	30	CGAC	
CCOC(=O)[C@H]1CC12CCC(NC(=O)OC(C)(C)C)CC2	261506880	BYKQULNZCLBDPQ-BWBHSNQOSA-N	297.395	3.023	0	30	CGAC	
O=C(O)c1ccc(-n2ncc3ccccc32)cc1Cl	61848433	POBFSKUHYGCYKF-UHFFFAOYSA-N	272.691	3.377	0	30	CGAC	
Cc1cc2[nH]ccc2cc1I	14985753	YOAULZGUGXGAKS-UHFFFAOYSA-N	257.074	3.081	0	30	CGAC	in-vitro
COc1ccc(C(=Cc2ccccc2)C(=O)O)cc1OC	2265279847	IHXYYTMTGDMOPP-UHFFFAOYSA-N	284.311	3.329	0	30	CGAC	
Nc1ccc(NC(=O)c2ccccc2)c2cc(O)ccc12	5162301	HKXCRJXDGZFPFY-UHFFFAOYSA-N	278.311	3.380	0	30	CGAC	
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N	5141083	CTJWFLXXSAXYMS-UHFFFAOYSA-N	288.372	3.005	0	30	CGAC	
CC(C)(C)SN1CCN(SC(C)(C)C)CC1	140339808	BQOIKJHCCQEEEN-UHFFFAOYSA-N	262.488	3.497	0	30	CGAC	
C[C@H]1CNc2ccccc2CN1C(=O)OC(C)(C)C	72266549	RNDNEGJZXHZIHG-NSHDSACASA-N	262.353	3.238	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)c2ccccc21	82318993	SQSSNNBZEWBCOB-LLVKDONJSA-N	277.320	3.000	0	30	CGAC	
CCOC(=O)C[C@H](F)c1ccc(Br)cc1	39247476	AJMMPVGJILBKBM-JTQLQIEISA-N	275.117	3.413	0	30	CGAC	
CCCCCNC(=O)N(C)C(=O)Nc1ccccc1	39322464	LQNMLNKCSURHTC-UHFFFAOYSA-N	263.341	3.050	0	30	CGAC	
COc1ccc2c(c1)O[C@@H]1c3ccccc3CO[C@]1(OC)C2	32201496	JVXKLXVZSKFCML-QZTJIDSGSA-N	298.338	3.244	0	30	CGAC	
O=C(NBr)c1c(Cl)cccc1Cl	6091656	DLZZEJRBGSKHOY-UHFFFAOYSA-N	268.925	3.033	0	30	CGAC	
Brc1ccc2cc3c(nc2c1)OCCC3	32099828	DGLPMMURFVEQDX-UHFFFAOYSA-N	264.122	3.322	0	30	CGAC	
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2C1	248335772	NLEZJOZTZVGWNB-MIMYLULJSA-N	295.741	3.405	0	30	CGAC	
O=S(=O)(Cc1ccc(Cl)cc1)c1cccs1	96486	YROMXUKYMOILPY-UHFFFAOYSA-N	272.778	3.375	0	30	CGAC	
CCOC(=O)C(F)(F)c1cscc1Br	86556429	XBTIHNCIJQKNIX-UHFFFAOYSA-N	285.109	3.166	0	30	CGAC	
CC1=N[C@H]2SC=C(c3ccccc3Cl)N2C(=O)C1	72248	PLULXDILEORHHU-CYBMUJFWSA-N	278.764	3.362	0	30	CGAC	
Cc1sc(Br)nc1[C@H]1CCCCO1	259542463	WURZIDNYZYKURQ-SSDOTTSWSA-N	262.172	3.456	0	30	CGAC	
FC(F)Oc1ncc(Br)cc1Cl	47203147	IABKBOUVVDEFJB-UHFFFAOYSA-N	258.449	3.099	0	30	CGAC	in-vitro
COc1ccc(-c2c(O)c3ccccc3oc2=O)cc1	32267300	CERHCYIDWGTRQA-UHFFFAOYSA-N	268.268	3.174	0	30	CGAC	
O=C1C2CCN(CC2)[C@]12C[C@H]2c1ccc(C(F)(F)F)cc1	59607565	MMMYWHJDJNRVGE-ZFWWWQNUSA-N	295.304	3.226	0	30	CGAC	
O=C(O)c1cccnc1Nc1ccc(O)c(C(F)(F)F)c1	32273728	FRJATUMGWKLAKQ-UHFFFAOYSA-N	298.220	3.248	0	30	CGAC	
COC(=O)Cc1cc(Cl)c(Cl)cc1Cl	82725113	HNLNLOHGJRGTIS-UHFFFAOYSA-N	253.512	3.362	0	30	CGAC	
O=C(Nc1cccc(C(=O)O)c1)Nc1ccccc1F	151373	XCUWFVYKDOOFEQ-UHFFFAOYSA-N	274.251	3.168	0	30	CGAC	
Cc1noc(C)c1C(=O)Oc1cccc2cccnc12	112529	IINDCMPQCAGGFA-UHFFFAOYSA-N	268.272	3.059	0	30	CGAC	
COCCCN(C)C(=O)Nc1cc(Cl)ccc1C	49358085	YCOAGOIDQOSFHA-UHFFFAOYSA-N	270.760	3.149	0	30	CGAC	
C[C@H](CC(=O)O)CC(=O)Nc1cc(Cl)cc(Cl)c1	100891	GUOBGFIPHLWISO-ZETCQYMHSA-N	290.146	3.433	0	30	CGAC	
Cc1ccc2c(c1)NCCN(C(=O)OC(C)(C)C)C2	2265384879	BOVNYXUEMPGHFQ-UHFFFAOYSA-N	262.353	3.158	0	30	CGAC	
O=C(c1cccc(Br)c1)C1CCOCC1	68956574	SGGIVCZHXGWJPW-UHFFFAOYSA-N	269.138	3.058	0	30	CGAC	in-vitro
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)C=CN(C)C	6408440	LFHLBTPPLHEZBM-VIFPVBQESA-N	288.174	3.405	0	30	CGAC	
COc1cccc2c1SCc1ccccc1[C@H]2CC(N)=O	347764	WKZHDKMHJAWMNR-CQSZACIVSA-N	299.395	3.308	0	30	CGAC	
Cc1ccccc1OC[C@@H](O)CN1C(C)(C)CCC1(C)C	434	ALJMIOMYHUNJQX-HNNXBMFYSA-N	291.435	3.388	0	30	CGAC	in-man
CCOC(=O)c1sc(-c2csc(C)n2)nc1C	122540	TVHIREJTQJYYIC-UHFFFAOYSA-N	268.363	3.060	0	30	CGAC	
O=c1[nH]c2ccccc2n1-c1ccc(C(F)(F)F)cc1	75947193	LSLPLXBGVQTMNC-UHFFFAOYSA-N	278.233	3.338	0	30	CGAC	
Cc1ccc(C(=O)CN2C(=N)S[C@H]3CCCC[C@@H]32)cc1	108646977	FXYNLEPRGXQCCR-ZFWWWQNUSA-N	288.416	3.472	0	30	CGAC	
CCN(CC)C(=S)Nc1cccc(SC)c1	137661	QLOWDTCEMIUASK-UHFFFAOYSA-N	254.424	3.447	0	30	CGAC	
CSc1cccc(NC(=S)NC(C)(C)C)c1	150645	ZXWSKGWHRDUAJK-UHFFFAOYSA-N	254.424	3.493	0	30	CGAC	
Cc1cccc(C)c1NC(=O)CCN1CCCCC1	73698	COOLNBQEJZMUGU-UHFFFAOYSA-N	260.381	3.118	0	30	CGAC	
Cc1ccccc1NC(=O)NCc1ccc2c(c1)CCO2	113600	RRFNMIXZOWOLSX-UHFFFAOYSA-N	282.343	3.252	0	30	CGAC	
c1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1	145022	BWBQXJAFGVKWBR-UHFFFAOYSA-N	297.427	3.296	0	30	CGAC	
O=C(CSc1cccs1)NC1Cc2ccccc2C1	171464	KEQXQGISFUZRFB-UHFFFAOYSA-N	289.425	3.124	0	30	CGAC	
O=C(O)c1csc2nc(-c3cccc(Cl)c3)cn12	40440924	OCSCOGUMTJAHGC-UHFFFAOYSA-N	278.720	3.414	0	30	CGAC	
O=C(O)c1ccc2cccc(Br)c2c1	34347630	IZHZECRBGYWGJP-UHFFFAOYSA-N	251.079	3.301	0	30	CGAC	in-vitro
CN1c2ccc(Cl)cc2C(=O)N[C@H]1[C@H]1CC=CCC1	94537	PMOKHJAPDZULAY-IINYFYTJSA-N	276.767	3.202	0	30	CGAC	
Clc1ccc(-c2nnnn2Cc2ccccc2)cc1	116108	FVPNUELEIOMMBX-UHFFFAOYSA-N	270.723	3.042	0	30	CGAC	
CC(C)(C)OC(=O)n1c(C(=O)O)cc2c(Cl)nccc21	309880368	ZJPLYIPABUXTFW-UHFFFAOYSA-N	296.710	3.171	0	30	CGAC	
Clc1c(OC[C@@H]2CO2)cccc1N1CCCCC1	34152960	NEJRXNXBQVWWEI-NSHDSACASA-N	267.756	3.108	0	30	CGAC	
FC(F)(F)c1cnc(N2CCSCC2)c(Cl)c1	20443158	CHFGQFUWSRSWDN-UHFFFAOYSA-N	282.718	3.307	0	30	CGAC	
COC(=O)c1cc2c(Br)ccc(C)c2[nH]1	145317405	ZPZULYKSCPWSHO-UHFFFAOYSA-N	268.110	3.025	0	30	CGAC	
CC1(C)COC(CCCC(=O)O)(c2ccc(F)cc2)OC1	144698930	QKBLXQUGAYIAPN-UHFFFAOYSA-N	296.338	3.306	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N1CCC(c2cncc(Cl)n2)CC1	143349598	HWAUKXAIGCXMCK-UHFFFAOYSA-N	297.786	3.245	0	30	CGAC	
Cc1ccc(CS(=O)(=O)c2cccs2)cc1	96451	KFVNDBSYTXLZLS-UHFFFAOYSA-N	252.360	3.030	0	30	CGAC	
Sc1ccc(I)cc1Cl	199170312	MKOCZXAVSOPBHV-UHFFFAOYSA-N	270.522	3.233	0	30	CGAC	
N#Cc1c(C2(O)CCCCCC2)ccnc1Cl	238790190	IXQLROBMKFOKFM-UHFFFAOYSA-N	250.729	3.148	0	30	CGAC	
Cc1nc(CSc2nc(C(C)(C)C)n[nH]2)cs1	120781	HKGBLYVGGHUJKZ-UHFFFAOYSA-N	268.411	3.159	0	30	CGAC	
O=C1Nc2ccccc2/C1=C/c1cc(F)cc(F)c1	110600	XZOLHVGZUUFIBQ-QPEQYQDCSA-N	257.239	3.458	0	30	CGAC	
COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1N	2242137807	WJMYLQRNFZYXIT-UHFFFAOYSA-N	284.294	3.103	0	30	CGAC	
COC(=O)c1cccnc1Sc1ccc(C)cc1	84615	BCCMSJUFOJKWLJ-UHFFFAOYSA-N	259.330	3.328	0	30	CGAC	
FC(F)(F)c1ccc(-c2nnc3c(Cl)ccnn23)cc1	2568149	POUWGUIUTLXWLO-UHFFFAOYSA-N	298.655	3.464	0	30	CGAC	
Cc1sc(Br)nc1[C@H]1CCCOC1	259183772	DVKODEKQXGOADR-ZETCQYMHSA-N	262.172	3.108	0	30	CGAC	
CCN[C@@H]1CCN(C(c2ccccc2)c2ccccc2)C1	33756163	ZYLFUOYKGALLNE-GOSISDBHSA-N	280.415	3.460	0	30	CGAC	
Oc1nc2ccccc2nc1NN=Cc1cccc(Cl)c1	254702642	XRFFIUWAZXQFSB-UHFFFAOYSA-N	298.733	3.435	0	30	CGAC	
CC1=C([C@]2(C)OC(=O)[C@@H]3CCCC[C@@H]32)[C@@H](C(=O)O)CCC1	238790715	JZFLDVIHARBMJZ-ZOPJHEKZSA-N	292.375	3.310	0	30	CGAC	
Cc1cccc(-c2cn3c(C(=O)O)csc3n2)c1	40440929	DUMIMFQWJWGVCA-UHFFFAOYSA-N	258.302	3.069	0	30	CGAC	
COC(=O)c1cc2cc(F)cc(Br)c2o1	91692038	WJTWZUOIKDBDQK-UHFFFAOYSA-N	273.057	3.121	0	30	CGAC	
Cc1nc(C(F)(F)F)ccc1C(=O)NCc1ccccc1	66464	PKIGYRDTNFFKDQ-UHFFFAOYSA-N	294.276	3.339	0	30	CGAC	
CC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1	100061866	ZEKAAWJZEXBEMX-WBVHZDCISA-N	265.312	3.367	0	30	CGAC	
CCSC(=S)c1c(C)nn(-c2ccccc2)c1O	100295899	HZPMNLCFIZYGSJ-UHFFFAOYSA-N	278.402	3.315	0	30	CGAC	
NC[C@@H]1C[C@@]12CCCc1ccc(Br)cc12	258434060	HDOOMXIXHOVPFN-GWCFXTLKSA-N	266.182	3.002	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CC(=O)C(F)(F)F	378741689	JIUWMGIWCDEZFW-SECBINFHSA-N	295.301	3.298	0	30	CGAC	
COC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1	82432155	VDYCDOMYZGRLCM-UHFFFAOYSA-N	266.297	3.212	0	30	CGAC	
O=C(C[C@H]1CCC[C@@H]1C(=O)O)c1ccccc1Cl	83328550	IBOUUJOBTLFNRC-ZJUUUORDSA-N	266.724	3.414	0	30	CGAC	
O=C1C2CCN(CC2)[C@@]12C[C@@H]2c1ccc(C(F)(F)F)cc1	59607568	MMMYWHJDJNRVGE-UKRRQHHQSA-N	295.304	3.226	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@](C)(C(=O)O)c1ccccc1Cl	69550201	NMEPSBKTVAMMQF-CQSZACIVSA-N	299.754	3.165	0	30	CGAC	
CCCc1ccc2ccccc2c1S(=O)(=O)O	33506065	FWMKPJYJDJSEHR-UHFFFAOYSA-N	250.319	3.039	0	30	CGAC	
Nc1ccc(Sc2ccc3ccccc3c2)nn1	21298352	ZEXBRBIKILPYQM-UHFFFAOYSA-N	253.330	3.363	0	30	CGAC	
CSc1ccc(CNC(=O)c2c(C)noc2C)s1	109329	LDEWAVCZLXNVMN-UHFFFAOYSA-N	282.390	3.005	0	30	CGAC	
Cc1cccc(Cn2c(=O)oc3ccc(C)cc32)c1	129530	OPGCIGFOKIRDGZ-UHFFFAOYSA-N	253.301	3.260	0	30	CGAC	
O=C(c1ccc(F)c(F)c1F)C(F)(F)Br	71618128	BIZJKXFRMLZAKG-UHFFFAOYSA-N	288.997	3.274	0	30	CGAC	
O=C1CCc2c1ccc(Br)c2Br	238017354	ZCLGWDABBOQCSS-UHFFFAOYSA-N	289.954	3.341	0	30	CGAC	
CCOC(=O)c1nc2c(OC)cccc2c(Cl)c1C	95883727	LTZOKPZKUFXXIF-UHFFFAOYSA-N	279.723	3.382	0	30	CGAC	
S=C(NC1CCCCC1)N1CC2CCC(CC2)C1	150300	DDTYZQGPJXKNPI-UHFFFAOYSA-N	266.454	3.316	0	30	CGAC	
CC(C)(CC(=O)O)CC(=O)Nc1cccc(Cl)c1	101360	YSYPHYIRDNINDF-UHFFFAOYSA-N	269.728	3.170	0	30	CGAC	
C/C=C/C(/C=C/C)(C(=O)O)C(/C=C/C)(/C=C/C)C(=O)O	34065139	GGQRKYMKYMRZTF-HFBXSBKTSA-N	278.348	3.433	0	30	CGAC	
Cc1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O	56958494	SRTWLLSJNUBXOM-ROUUACIJSA-N	295.382	3.295	0	30	CGAC	
CCOC(=O)c1nc(C)nc(Sc2ccccc2)c1C	127554	BHYJNBRMNMGSRD-UHFFFAOYSA-N	288.372	3.421	0	30	CGAC	
O=C(O)CC[C@@]1(Cc2ccccc2)CCCCC1=O	1846045	QQWBGHWKTDIMCX-MRXNPFEDSA-N	260.333	3.223	0	30	CGAC	in-man
CCCCNC(=O)Oc1ccc(-c2csnn2)cc1	3119736	XVFSPFDRDOHQIV-UHFFFAOYSA-N	277.349	3.094	0	30	CGAC	in-vivo
O=C(O)/C=C(\c1ccc(Cl)cc1)C(F)(F)F	34429149	JHJWVWGLEWGSKZ-VMPITWQZSA-N	250.603	3.370	0	30	CGAC	in-vitro
Cc1cccc(NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)c1	100234644	DIQQTQFOIIOKAB-OBJOEFQTSA-N	258.390	3.246	0	30	CGAC	
COc1cccc(C(=O)Oc2cccc3cccnc23)c1	112525	PXZVMLPUJJFULB-UHFFFAOYSA-N	279.295	3.463	0	30	CGAC	
CCCCN(CCCC)[C@H](C(N)=O)c1ccccc1	33867238	BGEILIIZUORKQB-HNNXBMFYSA-N	262.397	3.115	0	30	CGAC	
CC(C)(C)OC(=O)NC12CCC(CCC(=O)O)(CC1)CC2	396169159	KCDAJUMAQGTOSK-UHFFFAOYSA-N	297.395	3.469	0	30	CGAC	
COc1ccccc1CC(=O)Nc1ccc2ccccc2n1	153128	ZDGCYUJDOHYPBD-UHFFFAOYSA-N	292.338	3.425	0	30	CGAC	
COC(=O)[C@@H](CC(=O)c1cccs1)c1ccccc1	129213	MUXJBUWNWGPMTK-LBPRGKRZSA-N	274.341	3.278	0	30	CGAC	
COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC	5158983	NNBURDJZOIAAHY-UHFFFAOYSA-N	274.316	3.319	0	30	CGAC	biogenic,in-vitro
O=C(Nc1ccc2c(c1)CCC2)c1cccc2nsnc12	12340940	ZXTCEFKKRRXXEN-UHFFFAOYSA-N	295.367	3.432	0	30	CGAC	
FC(F)(F)c1cccc(-c2cc3[nH]ccn3n2)c1	33898420	UKGSIXXFZWRTJJ-UHFFFAOYSA-N	251.211	3.348	0	30	CGAC	
C=CCOC(=O)[C@@H](C)OC(=O)CCCCCCCC	105439920	VJIYXBXUNDJVAL-CYBMUJFWSA-N	270.369	3.398	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC([C@@H]2CCC[C@H]2C(=O)O)CC1	1082191701	WSKHOHYWEYQKLM-QWHCGFSZSA-N	297.395	3.134	0	30	CGAC	
CSc1nc2nccc(C=Cc3ccc(F)cc3)n2n1	2265278861	IAZOIDPDRNBHIH-UHFFFAOYSA-N	286.335	3.156	0	30	CGAC	
CC(C)N(Cc1ccccc1)C(=O)c1ccccc1C(=O)O	154831	NUPVYGDAGOECIF-UHFFFAOYSA-N	297.354	3.436	0	30	CGAC	
C[C@@H](O)CC(=O)N1c2ccccc2CC[C@@H]1c1ccccc1	2265352119	RMWXSEFCVHJCFB-RDTXWAMCSA-N	295.382	3.478	0	30	CGAC	
CCSc1nc(O)nc(-c2ccc(Cl)cc2)n1	8637125	MWRBDVHZFYMSEH-UHFFFAOYSA-N	267.741	3.010	0	30	CGAC	
CC(C)(C)OC(=O)N1c2ccccc2[C@H](N)C1(C)C	536950117	LRWFUEPFVBCDSV-LBPRGKRZSA-N	262.353	3.220	0	30	CGAC	
CSc1ccc(Oc2ncccc2C(=O)O)cc1	13091447	AQAHXROJHVHOSA-UHFFFAOYSA-N	261.302	3.294	0	30	CGAC	
Cc1ccc(F)cc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O	102927332	SXKBVWAZELLUNF-ZWKOPEQDSA-N	275.323	3.060	0	30	CGAC	
O=C(O)Cc1cccc2oc(-c3ccccc3)nc12	2001055	RNANQWCCWFQRMM-UHFFFAOYSA-N	253.257	3.122	0	30	CGAC	
CC(C)(C)OC(=O)Nc1ccc([S@@](C)(=N)=O)cc1	202639023	HCRWLMDDRIMPLO-SFHVURJKSA-N	270.354	3.069	0	30	CGAC	
CCCSc1ncccc1C(=O)Nc1c(C)noc1C	4334872	ZOKXGWUKUZECNQ-UHFFFAOYSA-N	291.376	3.441	0	30	CGAC	
O=C(NC[C@@H](c1ccc[nH]1)C(F)(F)F)Nc1ccccc1	3137748	NXPLSPPAAVMPEF-NSHDSACASA-N	297.280	3.482	0	30	CGAC	
FC(F)(F)c1cnc(CN2CCSCC2)c(Cl)c1	59595082	WYGBIMRAHLDFBI-UHFFFAOYSA-N	296.745	3.303	0	30	CGAC	
Nc1nc(Cl)ccc1NC(=O)OCc1ccccc1	144085618	UUHOIBXELDRRGM-UHFFFAOYSA-N	277.711	3.066	0	30	CGAC	
CCOC(=O)c1cc(Br)cc(F)c1Cl	124086528	SSBJDLBXDRHFEQ-UHFFFAOYSA-N	281.508	3.418	0	30	CGAC	
O=C(N[C@H]1CCNc2ccccc21)OCc1ccccc1	204199303	LKGRQPCJAZWBRC-INIZCTEOSA-N	282.343	3.470	0	30	CGAC	
O=c1oc(C=Cc2cccs2)nc2ccccc12	2265279836	NCQWSWJXUMRWHD-UHFFFAOYSA-N	255.298	3.420	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)c2ccccc2)C1	96304781	RSPNWDUEBLZQMN-CYBMUJFWSA-N	275.348	3.126	0	30	CGAC	
CNC(=O)/N=c1\c2cc(Cl)ccc2ccc2ncccc12	104929906	UIPPEGHWCOFPDX-HKWRFOASSA-N	297.745	3.282	0	30	CGAC	
CC(=O)N(CCOc1ccccc1)CCc1ccccc1	1844820	LRIHHWASAANTOK-UHFFFAOYSA-N	283.371	3.157	0	30	CGAC	
Cc1ccccc1Nc1c(C(=O)O)cccc1[N+](=O)[O-]	22012503	KTFXMQAXKGCLJQ-UHFFFAOYSA-N	272.260	3.345	0	30	CGAC	
CCOc1ccccc1NC(=O)NC1Cc2ccccc2C1	171416	JUYNMFZYJMGDKS-UHFFFAOYSA-N	296.370	3.374	0	30	CGAC	
COC(=O)[C@H](CC(=O)c1ccccc1)c1ccc(OC)cc1	2037050	LBPSLTPWWIYJCE-MRXNPFEDSA-N	298.338	3.225	0	30	CGAC	
Cc1ccc([C@H](O)[C@@H](C)NCCCc2ccccc2)cc1O	6071251	AUTKZDGLQYYXLZ-DNVCBOLYSA-N	299.414	3.345	0	30	CGAC	in-man
O=C(O)C/C(=C/c1ccc(-c2cccs2)s1)C(=O)O	108994	RBDAEOZWRCMCAO-VURMDHGXSA-N	294.353	3.419	0	30	CGAC	
COc1cccc([C@@]2(Cl)CCCC[C@@H]2CN)c1	33867429	JOQQPFMZRONACM-OCCSQVGLSA-N	253.773	3.278	0	30	CGAC	
Cc1cc(C)cc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c1	100086928	HDDNYFLPWFSBLN-ZSHCYNCHSA-N	273.376	3.085	0	30	CGAC	in-man
NCc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1	98180729	WELAFVQVEVDYOS-UHFFFAOYSA-N	259.736	3.224	0	30	CGAC	
c1ccc(N[C@H]2CC[C@H](Nc3ccccn3)CC2)nc1	238856166	VEUYRMUGQQUUOF-HDJSIYSDSA-N	268.364	3.312	0	30	CGAC	
Brc1cccc2c1N[C@H]1CCSC[C@H]21	218723274	MYPABAUNRJCBKV-SCZZXKLOSA-N	270.195	3.464	0	30	CGAC	
C[C@H]1CN(C(=O)/C=C/c2cccc3ccccc23)C[C@H](C)O1	164812	GQUPAHDIIBQHAY-BWLFODOESA-N	295.382	3.489	0	30	CGAC	
CCOC(=O)CC[C@@H]1CCCCN1C(=O)OC(C)(C)C	34573367	KAOHOKXHLIOZPO-LBPRGKRZSA-N	285.384	3.119	0	30	CGAC	
C[C@@H]1CCCc2nc(Br)c(Br)n21	2265385187	NPDNBAGZEGHQMQ-RXMQYKEDSA-N	293.990	3.305	0	30	CGAC	
FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)o2)cc1	3158498	XUJLAPFRHKQFFO-UHFFFAOYSA-N	292.238	3.210	0	30	CGAC	
CCC[C@@H]1CC(C)=CC[C@@]1(C(C)=O)C(=O)OCC	33607424	QYIMRQXWCAWAMM-HIFRSBDPSA-N	252.354	3.281	0	30	CGAC	
CCCCN(CCCC)[C@@H](C(N)=O)c1ccccc1	33867239	BGEILIIZUORKQB-OAHLLOKOSA-N	262.397	3.115	0	30	CGAC	
CC(=O)Oc1ccccc1CC(=O)c1cnccc1Cl	223730941	QJRMKWNOPWHHEK-UHFFFAOYSA-N	289.718	3.086	0	30	CGAC	
COc1cccc(Br)c1OC(F)F	238359116	PXXCSDVYARHJRC-UHFFFAOYSA-N	253.042	3.059	0	30	CGAC	
CC(=O)Oc1ccccc1CC(=O)c1cccs1	197156478	ZIIJPKPWLSDMFG-UHFFFAOYSA-N	260.314	3.099	0	30	CGAC	
Clc1c(I)ccc2ncccc12	205588330	IDCVZHYWUKWMQU-UHFFFAOYSA-N	289.503	3.493	0	30	CGAC	
CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(F)cc2)n1	128354	DFFYYFSXOTVZPQ-UHFFFAOYSA-N	276.311	3.066	0	30	CGAC	
Nc1ccc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F	95616832	VCKMZRNRLSRGJC-UHFFFAOYSA-N	293.594	3.234	0	30	CGAC	
O=C(N[C@@H]1CCNc2ccccc21)OCc1ccccc1	204199294	LKGRQPCJAZWBRC-MRXNPFEDSA-N	282.343	3.470	0	30	CGAC	
CCOC(=O)c1cnoc1-c1ccc(Cl)cc1	8700085	YHEFFAMWMYTAEX-UHFFFAOYSA-N	251.669	3.172	0	30	CGAC	
CCC[C@@H]1CC(C)=CC[C@]1(C(C)=O)C(=O)OCC	33607428	QYIMRQXWCAWAMM-UKRRQHHQSA-N	252.354	3.281	0	30	CGAC	
FC(F)(F)C1(c2csc(Br)n2)CC1	2265385499	BIEWIKPFSWPCND-UHFFFAOYSA-N	272.089	3.500	0	30	CGAC	
CSc1scc(Cl)c1S(=O)(=O)C(C)C	125101	MPDBDLJAXQENMV-UHFFFAOYSA-N	270.828	3.306	0	30	CGAC	
O=C(CCl)c1c[nH]c(C=NNc2ccc(F)cc2)c1	254501277	PQXQYPCWTAHEQX-UHFFFAOYSA-N	279.702	3.021	0	30	CGAC	
O=C(O)C[C@H](NC(=O)Nc1ccccc1)c1ccsc1	172567	RAFQDBPFNASZSS-LBPRGKRZSA-N	290.344	3.086	0	30	CGAC	
COc1cc([C@@H]2O[C@H](C)CC(C)(C)O2)ccc1O	6030699	CIOMDFVGRMKKNB-NOZJJQNGSA-N	252.310	3.003	0	30	CGAC	
CCCc1cc(=O)oc2c1c(C)nn2-c1ccccc1	91826	XKQMZASZPONXJR-UHFFFAOYSA-N	268.316	3.240	0	30	CGAC	
O=C(O)Cc1cccc(OCc2ccc3ccccc3n2)c1	5162878	VTTJDSVAGYOMKY-UHFFFAOYSA-N	293.322	3.441	0	30	CGAC	investigational
COc1ccc2c(c1)CCc1cc(O)cc(OC)c1-2	28971866	HWILQAUQOIOQMW-UHFFFAOYSA-N	256.301	3.175	0	30	CGAC	biogenic,in-vitro
Cc1ccccc1[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O	256002196	SRTWLLSJNUBXOM-QZTJIDSGSA-N	295.382	3.295	0	30	CGAC	
C[C@H]1C[C@@H](NC(=O)c2ccccc2N)CC(C)(C)C1	144143	OMHBNTIBEQRKOR-NWDGAFQWSA-N	260.381	3.213	0	30	CGAC	
O=S(=O)(CCSc1cccs1)c1ccccc1	124672	DWZZQWLQFUYMAL-UHFFFAOYSA-N	284.427	3.314	0	30	CGAC	
Clc1cccc(CN2CCN[C@H](c3ccccc3)C2)c1	85435452	XANFKDMAWMKCMS-KRWDZBQOSA-N	286.806	3.487	0	30	CGAC	
COc1ccc2c(c1)CC[C@@H]1CN(c3ccccc3)N=C21	4362159	OPJYRXVPYQNNFQ-CQSZACIVSA-N	278.355	3.482	0	30	CGAC	
CCOC(=N)[C@@H](O)c1cccc(OCc2ccccc2)c1	223720353	RITGMTAFWWZVFW-INIZCTEOSA-N	285.343	3.313	0	30	CGAC	
C[C@H](O[C@@H]1CCCCO1)C(=O)c1ccc(F)cc1F	38438525	PANPCCDZBDSJOU-TVQRCGJNSA-N	270.275	3.079	0	30	CGAC	
N=C1NC[C@@H](CSc2ccc(Cl)c(Cl)c2)O1	17109281	KOKSXPBEMRYMNU-LURJTMIESA-N	277.176	3.009	0	30	CGAC	
CSc1ncc(Sc2ccccc2)c(C(=O)O)n1	346822	BGIFQPLDWJDWRQ-UHFFFAOYSA-N	278.358	3.048	0	30	CGAC	
OCc1cccc(-c2ncccc2C(F)(F)F)c1	67803062	BWTRIPRYSQLBMM-UHFFFAOYSA-N	253.223	3.260	0	30	CGAC	
C[C@H](OC(=O)c1cccc(Cl)c1)c1ccc[n+](C)c1	136717	LOHVXYBNTCZGRG-NSHDSACASA-N	276.743	3.083	0	30	CGAC	
S=C(Nc1ccc(Br)cc1)NC1CCC1	33718131	NYZCJPYHRURCII-UHFFFAOYSA-N	285.210	3.288	0	30	CGAC	
O=C(Nc1ccccc1)Nc1ccccc1N1CCOCC1	153627	RTFCOVWMHWUGIH-UHFFFAOYSA-N	297.358	3.167	0	30	CGAC	
COC(=O)c1ccc(CNC(=O)Nc2ccccc2C)cc1	171205	YHXSGQTVPSFFSS-UHFFFAOYSA-N	298.342	3.103	0	30	CGAC	
Brc1c[nH]c2c(Br)nccc12	44713188	HRAXQTNVXJHDMD-UHFFFAOYSA-N	275.931	3.088	0	30	CGAC	
O=C(CCc1ccccc1)C(F)(F)Br	22004358	RTPKWCNOYXXOTD-UHFFFAOYSA-N	263.081	3.176	0	30	CGAC	
CCSC1=NC(C=Cc2cccnc2)=CC(C)(C)N1	2265276383	HFUPWEFSAGSCFF-UHFFFAOYSA-N	273.405	3.470	0	30	CGAC	
CC(=O)Nc1cccc2c1C(=O)c1cccc3snc-2c13	33986239	JNJWDMRFGGSELJ-UHFFFAOYSA-N	294.335	3.466	0	30	CGAC	
O=C(O)c1cc2ccccc2n1-c1ccc(F)cc1	38777573	MVKWWTKHXXLXSM-UHFFFAOYSA-N	255.248	3.468	0	30	CGAC	
COc1c(NC(=O)N2CCCCC2)csc1Cl	165920	RUDPOGKVOWSBPD-UHFFFAOYSA-N	274.773	3.428	0	30	CGAC	
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2C1	102946235	SEABTZUWZMLOGN-ICCXJUOJSA-N	277.751	3.266	0	30	CGAC	
O=C(O)c1cc(C(F)(F)F)c(Br)s1	211837649	JGXCPSNGDVSCRF-UHFFFAOYSA-N	275.045	3.228	0	30	CGAC	
Nc1cc(-c2ccccc2)n2c(n1)nc1ccccc12	173700	RAHMEIYSYSLMKE-UHFFFAOYSA-N	260.300	3.132	0	30	CGAC	
CC1=C(C)C[C@@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]2C1	13467598	PSBZUXPVUMEWCH-RYUDHWBXSA-N	291.297	3.201	0	30	CGAC	
O=C(O)[C@H]1CCc2c([nH]c3ccc(Br)cc23)C1	117391807	LBASDHKITGUWOO-ZETCQYMHSA-N	294.148	3.120	0	30	CGAC	
C=CC(=O)OCC(CC)(CCCC)COC(=O)C=C	113442968	VLVZXTNDRFWYLF-UHFFFAOYSA-N	268.353	3.031	0	30	CGAC	
C[C@@H]1NCCC[C@]12OC(=O)Nc1ccc(Cl)c(F)c12	1535645844	OAYQZAMTHQTWML-CPFSXVBKSA-N	284.718	3.008	0	30	CGAC	
COc1ccc(C)c2sc(Br)nc12	11920218	ADTQNIAHENTVLU-UHFFFAOYSA-N	258.140	3.376	0	30	CGAC	
CNCCCC1(O)c2ccccc2CCc2ccccc21	5700545	VGYXEZXCFKVWAP-UHFFFAOYSA-N	281.399	3.021	0	30	CGAC	
C[C@H]1CN(C(=O)OC(C)(C)C)c2ccccc2C1=O	141212597	GDCIBEYCLNBFEO-JTQLQIEISA-N	261.321	3.261	0	30	CGAC	
Cc1ccc(F)cc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O	102927329	SXKBVWAZELLUNF-OASPWFOLSA-N	275.323	3.060	0	30	CGAC	
FC(F)(F)c1cc(Br)cc2c1OCCN2	334163826	KCHMSPNPXJRRCR-UHFFFAOYSA-N	282.059	3.272	0	30	CGAC	
O=C(Oc1ccc(Cl)cc1)c1ccc2c(c1)CCO2	168895	BKIJZZUDUXTMFL-UHFFFAOYSA-N	274.703	3.494	0	30	CGAC	
CCC[C@@]12CCN(C)[C@@H]1CCc1ccc(OC)cc12	5560993	YAQZDGJQTNHDBP-SJORKVTESA-N	259.393	3.383	0	30	CGAC	
COC(=O)c1sc2cc3c(cc2c1Cl)OCO3	135982083	AJSYYVMAAHXWRV-UHFFFAOYSA-N	270.693	3.070	0	30	CGAC	
Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1cccnc1-3	29055064	UGQLDHDCARQGQN-UHFFFAOYSA-N	263.300	3.033	0	30	CGAC	
O=C(c1ccc(Br)cc1)[C@H](F)Br	213899898	JMYQHYGCPSEEPJ-QMMMGPOBSA-N	295.933	3.322	0	30	CGAC	
O=[P@](O)(Cc1ccc(O)cc1)C[C@H]1C=CC(O)=CC1	585139012	QJOOLAXMDPJIJX-LBPRGKRZSA-N	280.260	3.181	0	30	CGAC	
O=C(O)c1nc(-c2ccc(OC(F)(F)F)cc2)cs1	89065017	UFKVCURECFCTJS-UHFFFAOYSA-N	289.234	3.407	0	30	CGAC	
Cc1ccc(OC(=O)c2ccc3c(c2)CCO3)cc1	168922	OHAQZQXBVXZUMB-UHFFFAOYSA-N	254.285	3.149	0	30	CGAC	
Cc1ccccc1C(=O)NCC(=O)c1ccc(Cl)cc1	166716	BSQDCDNHFADJPF-UHFFFAOYSA-N	287.746	3.261	0	30	CGAC	
COc1cc(C)c(C(=O)c2ccccc2)cc1OC	37506520	MHAZRULPXHMCRZ-UHFFFAOYSA-N	256.301	3.243	0	30	CGAC	
Cc1cc([C@@H](C[C@@H](C)N)c2ccc(O)cc2)ccc1O	2019407	QQXUACLYCIWJIU-WBMJQRKESA-N	271.360	3.275	0	30	CGAC	
O=C(O)c1ccccc1CSc1ccccc1C(=O)O	3158507	ZUUVYLSDELICND-UHFFFAOYSA-N	288.324	3.375	0	30	CGAC	
Fc1cc2c(cc1Br)N1CCCC[C@H]1CN2	96975960	UITCSAFWDBAQSF-QMMMGPOBSA-N	285.160	3.373	0	30	CGAC	
CCC1=C2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)CC1	136686764	MVKKPOCFDDPESW-UHFFFAOYSA-N	296.370	3.476	0	30	CGAC	
Clc1nnc(-c2cncc(Br)c2)s1	71050547	KNTSSMSADPNGAC-UHFFFAOYSA-N	276.546	3.016	0	30	CGAC	
O=C(Sc1cccs1)[C@H]1COc2ccccc2O1	168324	YLUSACHFBSJBKZ-LLVKDONJSA-N	278.354	3.207	0	30	CGAC	
CC(C)(C)C(=O)Cc1ccc(CC(=O)C(C)(C)C)nc1	238790502	IDDGBMSQKWZVJE-UHFFFAOYSA-N	275.392	3.397	0	30	CGAC	
FC(F)(F)Oc1ccc(-c2cn3cccnc3n2)cc1	151234	SZQGKYQVQCHWMB-UHFFFAOYSA-N	279.221	3.295	0	30	CGAC	
CN(C)c1ccccc1NC(=O)Nc1ccccc1N(C)C	33637445	ABIBJGOSWOUGGV-UHFFFAOYSA-N	298.390	3.463	0	30	CGAC	
O=C(O)[C@H]1CCC[C@@H]1C(=O)c1cccc(Cl)c1	83328520	HIAYQFAKTWUOBD-QWRGUYRKSA-N	252.697	3.024	0	30	CGAC	
C=Cn1c(CCNC(=O)OC(C)(C)C)nc2ccccc21	2265385146	HLVGJQVRGBOYPS-UHFFFAOYSA-N	287.363	3.204	0	30	CGAC	
CC(C)(C)OC(=O)C(C)(C)Cc1ccc(CN)cc1	1535647576	UJOQFLQYYDTKTE-UHFFFAOYSA-N	263.381	3.056	0	30	CGAC	
COc1cccc(CCN(C)CCc2ccccc2)c1	32189777	OPWJGLHGDXSIPC-UHFFFAOYSA-N	269.388	3.412	0	30	CGAC	
C[C@@H](C(=O)O)c1ccc2ncc(Br)cc2c1	390243172	PCUATKFTLUUDTG-SSDOTTSWSA-N	280.121	3.185	0	30	CGAC	
O=C1Nc2ccccc2C1=Cc1cnc(Cl)s1	2265279283	CXXBPMBIVOSXGK-UHFFFAOYSA-N	262.721	3.289	0	30	CGAC	
COC(=O)C1=C(Nc2ccc(F)c(Cl)c2)CSC1	96163	WVWGKQMLJDRZEV-UHFFFAOYSA-N	287.743	3.065	0	30	CGAC	
O[C@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1	11630801	OQPYADZMFXVVHY-LBPRGKRZSA-N	260.164	3.026	0	30	CGAC	
O=C(Nc1ccc(F)cc1)Nc1nnc(C2CC2)s1	4324849	DQEKHJKIZKRDSD-UHFFFAOYSA-N	278.312	3.199	0	30	CGAC	
C[C@H]1CC[C@H](C)N1c1ccc(Br)nc1	2579314	JUUMMQFRNFSILH-IUCAKERBSA-N	255.159	3.221	0	30	CGAC	
C=C(OP(=O)(OC)OC)P(=O)(OCC)OCC	33852317	OVPRNIRGMWIYHU-UHFFFAOYSA-N	288.173	3.141	0	30	CGAC	
Nc1nc2cc(Cl)c(Br)cc2s1	142640648	FWZGVHVWLYGZDF-UHFFFAOYSA-N	263.547	3.294	0	30	CGAC	
Brc1ccc2c(Br)n[nH]c2c1	14983462	UZVUZQPJNJJVJF-UHFFFAOYSA-N	275.931	3.088	0	30	CGAC	
Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1	5162314	RPDAPRWXVMJJSE-UHFFFAOYSA-N	290.366	3.135	0	30	CGAC	
CCSc1ccc(NS(C)(=O)=O)c(C(F)(F)F)c1	5138459	IDFXUDGCYIGBDC-UHFFFAOYSA-N	299.339	3.189	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@@H](CC[C@H]2CCCNC2)C1	211625012	OLXHEJNBRXEFMX-CABCVRRESA-N	296.455	3.413	0	30	CGAC	
O=Cc1cc(N=Nc2ccc(C(=O)O)cc2)ccc1O	5768282	GGNYTUKTKFDKNE-UHFFFAOYSA-N	270.244	3.318	0	30	CGAC	
C[C@@H](Cl)C(=O)C=C1N(C)c2ccccc2C1(C)C	9206906	KUGWBNVGENNEAT-SNVBAGLBSA-N	263.768	3.494	0	30	CGAC	
COc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1	77388	YSHLECMDTIELCB-UHFFFAOYSA-N	296.248	3.361	0	30	CGAC	
CC(C)(C)OC(=O)NCCCc1ccnc(C(C)(C)C)n1	95348212	PSYUIIZXEQVPIN-UHFFFAOYSA-N	293.411	3.231	0	30	CGAC	
Cc1cccc([C@]2(N)CCN(Cc3ccccc3)C2)c1	211513967	BZCQFLDIEQPCRX-SFHVURJKSA-N	266.388	3.055	0	30	CGAC	
O=C(Nc1ccc2c(c1)CCCC2=O)c1ccccc1	91352075	WTWWDAYIVIRUFI-UHFFFAOYSA-N	265.312	3.458	0	30	CGAC	
CSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1	66290	AOFNOJJLNOMAHQ-UHFFFAOYSA-N	275.255	3.181	0	30	CGAC	
Cc1cnc(NC(=O)c2ccccc2)c(Br)c1	147807	OBKDVIFDJZTEIM-UHFFFAOYSA-N	291.148	3.405	0	30	CGAC	
COc1ccc2c(c1)CC[C@H](NCc1ccccc1)C2	28865393	GFDOAIWLOJWLBQ-KRWDZBQOSA-N	267.372	3.342	0	30	CGAC	
COCCCNC(=S)Nc1c(Cl)cccc1Cl	3045806	DGZWBJVLDJQKOU-UHFFFAOYSA-N	293.219	3.316	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1csc(N)n1	1535973404	NHQALCXMQYLSSQ-SNVBAGLBSA-N	283.397	3.187	0	30	CGAC	
CC(F)(F)[C@@H](O)c1cccc(Br)c1	688553871	OWQNUALKQFFQJO-QMMMGPOBSA-N	251.070	3.138	0	30	CGAC	
Cc1cc(NC(=O)OC(C)(C)C)c(C(=O)O)cc1C	238461186	NJAFGGTXNABMMZ-UHFFFAOYSA-N	265.309	3.349	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N1CCC(c2cc(Cl)[nH]n2)CC1	309986216	XOMBZFWEFTZRND-UHFFFAOYSA-N	285.775	3.178	0	30	CGAC	
N[C@H](CCc1ccc(F)cc1)c1ccc2c(c1)OCCO2	173918	JEJMMGHPMSSVFF-OAHLLOKOSA-N	287.334	3.230	0	30	CGAC	
Cc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1	168859	CICXSRMTIFLEMP-UHFFFAOYSA-N	253.301	3.182	0	30	CGAC	
Cc1onc(-c2c(F)cccc2Cl)c1C1=NCCO1	74552	IXDVUDPDFSVGAL-UHFFFAOYSA-N	280.686	3.219	0	30	CGAC	
Cc1csc2sc(C(=O)N3CCOCC3)c(C)c12	125623	MOGNSFHJDGIQDO-UHFFFAOYSA-N	281.402	3.052	0	30	CGAC	
NCc1ccc(Nc2cc(C(F)(F)F)ccn2)cc1	139604768	UWSOUWWOTQZZPG-UHFFFAOYSA-N	267.254	3.303	0	30	CGAC	
O=CN1CCC2=C(CCCC2)[C@H]1Cc1ccc(O)cc1	38656187	PLZBAJRPXIXBTN-QGZVFWFLSA-N	271.360	3.036	0	30	CGAC	
CN(C)c1ccc(NC(=O)Nc2cccs2)cc1	158175	PPYHLJQMMJJYHJ-UHFFFAOYSA-N	261.350	3.458	0	30	CGAC	
Cc1ccc(SC(=O)c2cnn(C)c2-n2cccc2)cc1	117089	JLLBKEFYIXXNKH-UHFFFAOYSA-N	297.383	3.452	0	30	CGAC	
CC(=O)Nc1ccc([C@@H]2Nc3cc(C)ccc3O2)cc1	145101	SIEYHBNUNXOZJX-MRXNPFEDSA-N	268.316	3.457	0	30	CGAC	
Cc1c(C)n(CCc2c[nH]c3ccccc23)ccc1=O	4089233	KZWBYPASTVGJGO-UHFFFAOYSA-N	266.344	3.189	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1csc(N)n1	1535973403	NHQALCXMQYLSSQ-JTQLQIEISA-N	283.397	3.187	0	30	CGAC	
O=CC(=NNc1ccc(Cl)cc1)C(=O)c1cccs1	254303652	XMIYQXJEXJEDQC-UHFFFAOYSA-N	292.747	3.251	0	30	CGAC	
C[C@@H]1[C@H](CC2=Nc3ccccc3C2=O)CCCN1C	138968901	UGIJSHKVVAZQDJ-NEPJUHHUSA-N	256.349	3.076	0	30	CGAC	
COc1ccc2[nH]c(C(=O)NCCc3ccccc3)cc2c1	114554	XYNNXYRBALYADO-UHFFFAOYSA-N	294.354	3.149	0	30	CGAC	
COc1cc2c(c(OC)c1)-c1c(O)cccc1CC2	899154	HCZUQCKKYRIEGM-UHFFFAOYSA-N	256.301	3.175	0	30	CGAC	biogenic,in-vitro
CC(C)c1ccc2ccccc2c1S(=O)(=O)O	33506154	ZTFYJIXFKGPCHV-UHFFFAOYSA-N	250.319	3.210	0	30	CGAC	
COC(=O)CSc1nc2ccc(Cl)cc2s1	106991	XYHBHAVDSNKJLB-UHFFFAOYSA-N	273.766	3.215	0	30	CGAC	
NCc1csc(-c2cccc(Br)c2)n1	40419378	VJXVOHWHYAIJMB-UHFFFAOYSA-N	269.167	3.031	0	30	CGAC	
Cn1c(Cl)c(C=NOC(=O)C2CC2)c2ccccc21	254524149	ZPFVHYAMQGDIJD-UHFFFAOYSA-N	276.723	3.119	0	30	CGAC	
O=C(c1ccccc1)c1cccc2c1CC[C@@H]2C(=O)O	6095880	FXUBHWHRMVGJOG-HNNXBMFYSA-N	266.296	3.032	0	30	CGAC	
Cc1ccc2nc(-c3ccccc3C(=O)O)[nH]c2c1	34141721	NREFEFKHWHPJTO-UHFFFAOYSA-N	252.273	3.237	0	30	CGAC	
CC(C)C[C@H](C)OC(=O)/C=C\C(=O)O[C@@H](C)CC(C)C	38605680	NZQQFMVULBBDSP-XQYKZARXSA-N	284.396	3.498	0	30	CGAC	
COc1ccc(-c2csc(-c3c(C)noc3N)n2)cc1	124250	XHZSSNXGOIJISJ-UHFFFAOYSA-N	287.344	3.364	0	30	CGAC	
O=C(c1ccccc1)c1cc2ccccc2c(=O)o1	197031479	OPALIJMFSMNVPZ-UHFFFAOYSA-N	250.253	3.024	0	30	CGAC	
Cn1nc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O	39625858	NKRKSGNCFISQPV-UHFFFAOYSA-N	271.103	3.092	0	30	CGAC	
Clc1cnc2c(Cl)nn(-c3ccccc3)c2n1	2265369602	NEXSUOZRURELSM-UHFFFAOYSA-N	265.103	3.122	0	30	CGAC	
Fc1ccc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc1	146103	HQQNMHKTCREMRF-UHFFFAOYSA-N	282.274	3.478	0	30	CGAC	
Cc1ccc(-c2noc(-c3c(C)noc3C)n2)cc1	114147	RRBZVWAWBARHIR-UHFFFAOYSA-N	255.277	3.317	0	30	CGAC	
O=C(O)c1cccc(-c2noc(Cc3ccccc3)n2)c1	36458119	LQUCAOSQNCELGO-UHFFFAOYSA-N	280.283	3.026	0	30	CGAC	
CCOC(=O)c1cn2nc(Oc3ccc(C)cc3)ccc2n1	158094	AWQDWTSHTRFSCS-UHFFFAOYSA-N	297.314	3.007	0	30	CGAC	
Cc1ccc2nc(/C=C/c3ccco3)oc(=O)c2c1	4377497	GGCUGPPBBARRRT-FNORWQNLSA-N	253.257	3.260	0	30	CGAC	
CC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C1	2154589	LOHBSRCFXFDUNP-UHFFFAOYSA-N	272.131	3.283	0	30	CGAC	
CCOC(=O)c1c(SC)nc2c(Cl)cccc2c1O	13466477	FUHCWWJRHFFHAN-UHFFFAOYSA-N	297.763	3.492	0	30	CGAC	
O=C(O)C[C@@H](c1ccc(F)cc1Cl)C(F)F	1536099388	PVTZAEIUZLGPGN-ZETCQYMHSA-N	252.619	3.303	0	30	CGAC	
FC(F)(F)c1ccc(-c2cc3[nH]ccn3n2)cc1	33898419	BLAYRFYWLBMKBD-UHFFFAOYSA-N	251.211	3.348	0	30	CGAC	
Nc1c(-c2ccc(Br)cc2)nc2sccn12	95221155	XUJMDJZPQHVRIC-UHFFFAOYSA-N	294.177	3.408	0	30	CGAC	
CC(=O)Oc1ccc(CC(=O)c2ccc(Cl)nc2)cc1	197156424	BGUFBNOYOQOYIQ-UHFFFAOYSA-N	289.718	3.086	0	30	CGAC	
CCCC(=O)OC(=C(Cl)Cl)P(=O)(OC)OC	1855991	MPMYPPQUXDACBU-UHFFFAOYSA-N	291.067	3.420	0	30	CGAC	
CC[C@H](C)OC(=O)CC[C@H](C)C(=O)O[C@@H](C)CC	32157463	CXAGMOJLDAQFKE-SRVKXCTJSA-N	258.358	3.086	0	30	CGAC	
CCc1cccc(CC)c1NC(=O)N[C@H]1CC[C@H](O)CC1	245513894	PBSRNDLFOPMNOU-SHTZXODSSA-N	290.407	3.236	0	30	CGAC	
CNC(=O)Cc1sc2ccc(Cl)cc2c1C	172285	BREOERIBNOCNCO-UHFFFAOYSA-N	253.754	3.152	0	30	CGAC	
O=C(O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1	254286880	ODJQMOXGDPUFMN-UHFFFAOYSA-N	257.623	3.312	0	30	CGAC	
CCOC(=O)c1ccc(C2(C(F)(F)F)CC2)cc1	220845084	QJUURSALVNFUHC-UHFFFAOYSA-N	258.239	3.457	0	30	CGAC	
CCN1CCC[C@@H](OC(=O)Nc2ccccc2C)C1	2010059	UMCNJMVTYNYAGF-CYBMUJFWSA-N	262.353	3.028	0	30	CGAC	
CSc1c(C(F)(F)F)ccc(C(=O)O)c1C	95883931	HTIIKIFPVNPWRA-UHFFFAOYSA-N	250.241	3.434	0	30	CGAC	in-vitro
CCOC(=O)c1cccc(-c2ccc3c(c2)OCO3)c1	44138126	WMPPBCWIPOEIHX-UHFFFAOYSA-N	270.284	3.259	0	30	CGAC	
CCc1c(C(=O)O)cnn1-c1ccc(C(F)(F)F)cc1	71641405	AGOQKKMVVKLCNW-UHFFFAOYSA-N	284.237	3.152	0	30	CGAC	in-vitro
Cc1cc(NC(=O)OC(C)(C)C)ccc1C(=O)O	44749858	LHSQHCPOOCZOOZ-UHFFFAOYSA-N	251.282	3.040	0	30	CGAC	
O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1Cl	99948	XTJLESBZLZRESI-UHFFFAOYSA-N	277.103	3.026	0	30	CGAC	
CC(C)NC(=O)N(Cc1ccccc1)Cc1cccnc1	76990	LVBCYNMZWYKZCV-UHFFFAOYSA-N	283.375	3.202	0	30	CGAC	
O=C(CNc1ccccc1)Sc1nc2ccccc2[nH]1	33885397	WGXSNKNQNLUQDO-UHFFFAOYSA-N	283.356	3.294	0	30	CGAC	
CC1(C)C(=NNC(=O)c2ccncc2)[C@]2(C)CC[C@H]1C2	2018788	UBGJKRBQTVFLFD-BLLLJJGKSA-N	271.364	3.014	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@@]2(CNc3ccccc32)C1	110915432	FMGZXWBENJECHC-QGZVFWFLSA-N	288.391	3.381	0	30	CGAC	
Cc1c(C(C)C)cc([N+](=O)[O-])c(/C=C/[N+](=O)[O-])c1[N+](=O)[O-]	95876289	YTIOPNHCAHIHFP-SNAWJCMRSA-N	295.251	3.182	0	30	CGAC	
Fc1cccc2nc(C(F)(F)F)c(Br)n12	642881904	BKDDJUDVOYEBMU-UHFFFAOYSA-N	283.022	3.255	0	30	CGAC	
CCOC(=O)c1c(C)n(C2CC2)c2ccc(OC)cc12	81558	UHUQJMFIJPOWBM-UHFFFAOYSA-N	273.332	3.470	0	30	CGAC	
Cc1ccccc1Oc1cc2c(cc1Cl)[C@@H](N)C(=O)N2	92752849	QFIJSPDDQIZDKX-CQSZACIVSA-N	288.734	3.393	0	30	CGAC	
C[C@H]1C[C@H](C[C@H]2C[C@H](C)[C@@H](N)[C@H](C)C2)C[C@@H](C)[C@@H]1N	256664137	JHCBFGGESJQAIQ-TXQDFFHLSA-N	266.473	3.396	0	30	CGAC	
Cc1ccc(C(=O)CN2C(=N)S[C@H]3CCCC[C@H]32)cc1	108646972	FXYNLEPRGXQCCR-HIFRSBDPSA-N	288.416	3.472	0	30	CGAC	
Clc1cc(NCc2ccccc2)nc(Cl)n1	91352107	REGLMDZQHURIFN-UHFFFAOYSA-N	254.120	3.396	0	30	CGAC	
CN1CC[C@H](N(C(=O)Nc2ccccc2)c2ccccc2)C1	2035749	BAZXEKWTWJMZMP-KRWDZBQOSA-N	295.386	3.429	0	30	CGAC	
C[C@H]1CN(C(=O)/C=C/c2cccc3ccccc23)C[C@@H](C)O1	13465957	GQUPAHDIIBQHAY-LDNYQMMUSA-N	295.382	3.489	0	30	CGAC	
N=C(N)c1cc2ccc(OC(=O)c3ccccc3)cc2s1	95938125	HIALCVGBGXRWHI-UHFFFAOYSA-N	296.351	3.405	0	30	CGAC	
O=C(c1ccncc1)c1ccc(C(F)(F)F)cc1	55199209	OCOLWRPADLPJRQ-UHFFFAOYSA-N	251.207	3.331	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@H](CO)C12CC3CC(CC(C3)C1)C2	503853014	ULIBNRBBQNZMDN-ZZTKBFGJSA-N	295.423	3.088	0	30	CGAC	
O[C@@H](/C=C/c1ccccc1)[C@@H](O)/C=C/c1ccccc1	393712	AVIIWHKOUNFPIY-KGMIGHOGSA-N	266.340	3.135	0	30	CGAC	in-vitro
C[C@H](Cc1ccccc1)NCC[C@@H](O)COc1ccccc1	33826699	ARHCKRDCLIPREX-SJLPKXTDSA-N	299.414	3.037	0	30	CGAC	
O=S1(=O)C[C@H](Sc2cccs2)c2ccccc21	169904	SXNMELIPUBXGDT-JTQLQIEISA-N	282.411	3.369	0	30	CGAC	
CCN(CC)C(=O)SCc1ccc(OC)cc1	5649640	BUHNESFUCHPWED-UHFFFAOYSA-N	253.367	3.390	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1c1ccc(F)cc1	141328773	OMSWQGZGBDLYDI-KBPBESRZSA-N	295.354	3.259	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1C[C@@H](N)C(F)(F)F	1535971221	AXMNQFIIFHCJMM-VHSXEESVSA-N	296.333	3.056	0	30	CGAC	
O[C@H]1C(=Cc2ccccc2C(F)(F)F)N2CCC1CC2	2265269894	CIEXTPNCVAHLEU-CQSZACIVSA-N	283.293	3.133	0	30	CGAC	
O=C(Nc1csc2ccccc12)N1CCSCC1	159404	SXBRMNZCDSWGAL-UHFFFAOYSA-N	278.402	3.482	0	30	CGAC	
O=C(O)c1cccc(C(F)(F)F)c1N1CCCCC1	141131492	WBLBOZBZARHNON-UHFFFAOYSA-N	273.254	3.394	0	30	CGAC	
O=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CNC[C@@H]12	11686264	WYBVWRBMKAWGRK-QZTJIDSGSA-N	291.394	3.171	0	30	CGAC	
O=C(O)C1(c2cccc(OC(F)(F)F)c2)CCC1	95094575	AFBAYZJKVGWVEL-UHFFFAOYSA-N	260.211	3.092	0	30	CGAC	
O=C(O)[C@H]1C[C@]12CCCc1ccc(Br)cc12	257867685	AGOSLVFYJGUROH-YPMHNXCESA-N	281.149	3.128	0	30	CGAC	
COc1ccccc1C1CCN(C(=O)c2ccco2)CC1	135233	BSHCCALYHUAXAZ-UHFFFAOYSA-N	285.343	3.308	0	30	CGAC	
COc1ccccc1CN[C@@H]1C[C@@H]1c1ccccc1	44423837	JYSZLOJJRAJVHI-HZPDHXFCSA-N	253.345	3.341	0	30	CGAC	in-vitro
CC(C)c1ccc(S(=O)(=O)O)c2ccccc12	33604971	CAXUWDZTZNJQOZ-UHFFFAOYSA-N	250.319	3.210	0	30	CGAC	
NC[C@@H]1CCSc2[nH]c3ccc(Cl)cc3c21	33867069	SXGIUXPCEVZFRI-ZETCQYMHSA-N	252.770	3.359	0	30	CGAC	
CC(=O)C(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1	33506129	IOSJQUCGMMIFFY-UHFFFAOYSA-N	274.147	3.091	0	30	CGAC	in-vitro
Clc1nc(NC2CCCC2)ncc1Br	306497050	ZJFBJSIIRAXCGF-UHFFFAOYSA-N	276.565	3.247	0	30	CGAC	
Brc1ccc2c(c1)C=CN1C=CC=CN21	607717144	XPTAFUACLQHPFT-UHFFFAOYSA-N	261.122	3.498	0	30	CGAC	
O=CN1CCC2=C(CCCC2)[C@@H]1Cc1ccc(O)cc1	38656190	PLZBAJRPXIXBTN-KRWDZBQOSA-N	271.360	3.036	0	30	CGAC	
Cc1cc(NC(=O)OC(C)(C)C)c(C)cc1CN	35570132	IUPOPYKFYHXYGC-UHFFFAOYSA-N	250.342	3.109	0	30	CGAC	
Ic1ccc(Oc2ccncc2)cc1	42418262	QOMRTGFZTSHEHM-UHFFFAOYSA-N	297.095	3.479	0	30	CGAC	
Cc1c(C)c(C)c(S(=O)(=O)NC(C)(C)C)c(C)c1C	139580	GYBJOKNFYCTHKQ-UHFFFAOYSA-N	283.437	3.306	0	30	CGAC	
Cc1ccc(C(=O)CN2C(=N)S[C@@H]3CCCC[C@@H]32)cc1	206378884	FXYNLEPRGXQCCR-DZGCQCFKSA-N	288.416	3.472	0	30	CGAC	
CC(C)(CCC1CCNCC1)NC(=O)OC(C)(C)C	2265361418	RCZBLPOJBLIGNK-UHFFFAOYSA-N	270.417	3.070	0	30	CGAC	
Cc1nn(-c2ccccc2)c(C)c1[C@H](N)C(F)(F)F	71790892	KKDFKKNWRZLSEK-LBPRGKRZSA-N	269.270	3.051	0	30	CGAC	in-vitro
O[C@@H](CNCc1ccccc1)c1c(F)cccc1Cl	32126325	BZLGHCXSFKXTHR-AWEZNQCLSA-N	279.742	3.302	0	30	CGAC	in-vitro
O=C(NC1(C(=O)O)CCCCCC1)OCc1ccccc1	1433289	KNPNGYZWIAJSIO-UHFFFAOYSA-N	291.347	3.090	0	30	CGAC	
CN1CCN([C@H]2Cc3ccccc3Cc3sccc32)CC1	95842203	PMIQWXGOAIPAHL-KRWDZBQOSA-N	298.455	3.184	0	30	CGAC	
CCOC(=O)C[C@H]1CCSc2ccc(F)cc21	259757763	QZSHKLFOACVKCX-SECBINFHSA-N	254.326	3.358	0	30	CGAC	
Cc1cc(OCCCN(C)C)ccc1Br	114706528	FGLPUIRGUXXXPM-UHFFFAOYSA-N	272.186	3.088	0	30	CGAC	
COC(=O)/C=C1/Oc2ccccc2Oc2ccccc21	38642977	NAIDLBXXPCUDGF-XNTDXEJSSA-N	268.268	3.385	0	30	CGAC	
NC1(c2cc(C(F)(F)F)ccc2Br)CC1	238559708	MGRRJFMIRSFZSL-UHFFFAOYSA-N	280.087	3.416	0	30	CGAC	
CN(C)C(=O)c1c(N(C)C)oc2cc3ccccc3cc12	39127489	QYWYGOPNDVELCT-UHFFFAOYSA-N	282.343	3.354	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1C[C@@H](N)C(F)(F)F	1535971218	AXMNQFIIFHCJMM-NXEZZACHSA-N	296.333	3.056	0	30	CGAC	
Brc1ccc2c(c1)CC[C@]21OCCS1	15042546	GARMUXPQOPSYIA-LLVKDONJSA-N	271.179	3.312	0	30	CGAC	
CCOC(=O)C(F)(F)c1cccc(Br)c1F	233670387	ZHFSPKSCQZDFON-UHFFFAOYSA-N	297.070	3.243	0	30	CGAC	
O=C(Nc1ccc(Cl)cc1)O[C@@H]1CCSC1	141988	WJAZLBWICURYHN-SNVBAGLBSA-N	257.742	3.394	0	30	CGAC	
O=C(O)CCc1cc(Br)ccc1Cl	84629739	JINIALCVQGYICP-UHFFFAOYSA-N	263.518	3.120	0	30	CGAC	
O=C(O)C[C@@H]1C[C@H]1c1cccc(Br)c1	41324982	JDIGNQJEWNHXAH-WPRPVWTQSA-N	255.111	3.027	0	30	CGAC	
S=c1[nH]ccn1-c1cccc(Br)c1	5117131	MVNASPZLDQMKDG-UHFFFAOYSA-N	255.140	3.297	0	30	CGAC	
O=C(c1cccnc1)c1cccc(Br)c1	22008051	FTXXJDKGEXUPJR-UHFFFAOYSA-N	262.106	3.075	0	30	CGAC	
CCCCCN(C)CC(=O)Nc1c(C)cccc1C	2008574	BCMCVIQZFFTFSL-UHFFFAOYSA-N	262.397	3.364	0	30	CGAC	
CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	5856661	ZMLMOOOPSWVIHJ-SSDOTTSWSA-N	263.120	3.324	0	30	CGAC	
O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cccnc1	2265340021	PAFNPGZCRJCQGN-ZZNDEYBLSA-N	270.376	3.028	0	30	CGAC	
O=S1(=O)c2ccccc2[C@H]2c3ccccc3C=C[C@H]21	32236254	IOBYNXXMVSYJMH-HZPDHXFCSA-N	268.337	3.001	0	30	CGAC	
N[C@@H](c1ccc(C(F)(F)F)cc1)c1cccnc1	55205691	LQWFYKWWZGFHBJ-LBPRGKRZSA-N	252.239	3.149	0	30	CGAC	
O=C(O)c1sc(-c2ccccc2)nc1C(F)F	88611798	QWBANUPLXZVFNL-UHFFFAOYSA-N	255.245	3.446	0	30	CGAC	
O=C1Nc2cc(Br)ccc2C12CCCC2	107254993	ZMPCUZFOHRIVNY-UHFFFAOYSA-N	266.138	3.213	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)n1nc(Cl)c2c(N)cccc21	87493340	MZOIEVPZIJZDNM-UHFFFAOYSA-N	267.716	3.055	0	30	CGAC	
CC1(C)Cc2cccc(C(=O)Nc3ccncc3)c2O1	129996	KLQXWCKMMSVBEF-UHFFFAOYSA-N	268.316	3.047	0	30	CGAC	
Nc1ncnc2c1C1(CCCC1)Cc1ccccc1-2	494368	UEARIUHHXUNAIO-UHFFFAOYSA-N	251.333	3.094	0	30	CGAC	
O=C(OCc1ccccc1)N1CCC=C(Br)C1	404391366	MSCACLSOKNZUTH-UHFFFAOYSA-N	296.164	3.308	0	30	CGAC	
C[C@]12CCN[C@H]1N(Cc1ccccc1)c1ccccc12	307285463	MHQWADSYSSIDDR-ZWKOTPCHSA-N	264.372	3.284	0	30	CGAC	
COC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C	141107448	GDDPIGNZZCBVTE-UHFFFAOYSA-N	285.221	3.455	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](c2ccccc2)CC1	95943586	GZWHYSSQCWEGCN-CABCVRRESA-N	290.407	3.128	0	30	CGAC	
CC[C@]1(O)c2ccccc2CC[C@@H]1c1cccnc1	21994593	QNUBWJVIBCWFKM-SJORKVTESA-N	253.345	3.409	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@H](CCCC2CNC2)C1	1535990442	UKOXXWOWCIXEEA-ZDUSSCGKSA-N	282.428	3.023	0	30	CGAC	
CCCCN(CCCC)CCCNC(=S)S	33649415	PJJNBEZISWOWLZ-UHFFFAOYSA-N	262.488	3.083	0	30	CGAC	
C(=N/Nc1ccc(-c2cnco2)cc1)\c1ccncc1	6716203	GPTKXXNIQOIWRR-GIJQJNRQSA-N	264.288	3.183	0	30	CGAC	
C[C@]12CC[C@H]3C4=C(CC[C@H]3[C@H]1CC[C@@H]2O)C[C@@H](O)CC4	96030223	IBHQSODTBQCZDA-SDAJNKIFSA-N	276.420	3.425	0	30	CGAC	in-vitro
CC(=O)N[C@@H](CC(=O)c1ccccc1)c1ccccc1	36450491	AGPADOSSJFUOHL-INIZCTEOSA-N	267.328	3.137	0	30	CGAC	
S=C(Nc1ccc2[nH]ccc2c1)N[C@@H]1C[C@H]2C=C[C@H]1C2	100401978	CBJWHZYZWJAYBY-ZIBATOQPSA-N	283.400	3.419	0	30	CGAC	
CCOc1ccc(NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cc1	100234618	DHJQJLYTNQBDQZ-HUBLWGQQSA-N	288.416	3.336	0	30	CGAC	
c1ccc(Cn2c3c(c4ccccc42)CCNC3)cc1	2539084	SROMRGBJXFAAJU-UHFFFAOYSA-N	262.356	3.335	0	30	CGAC	
C[C@H](Cc1ccccc1)NCC[C@H](O)COc1ccccc1	33826696	ARHCKRDCLIPREX-AEFFLSMTSA-N	299.414	3.037	0	30	CGAC	
Cc1ccc(NC(=O)c2cccc3nsnc23)cc1	12341007	FTJNZIMYMCZNEM-UHFFFAOYSA-N	269.329	3.252	0	30	CGAC	
COc1ccc([C@H]2C[C@H](O)c3ccccc3O2)cc1	32170960	NIGRNYYYGGSFAC-GOEBONIOSA-N	256.301	3.252	0	30	CGAC	
COc1ccc(C[C@@]2(C)N=C(c3ccccc3)OC2=O)cc1	22062351	OVPKTKFTTJKXLN-GOSISDBHSA-N	295.338	3.000	0	30	CGAC	in-vitro
O=C1c2ccncc2C(=O)N1c1ccc(Cl)cc1Cl	102063	YYCCLCMPSXHFGP-UHFFFAOYSA-N	293.109	3.189	0	30	CGAC	
FC(F)(F)C1(c2cccc(Br)n2)CC1	306406443	WJHNQQNTUFUNDE-UHFFFAOYSA-N	266.060	3.438	0	30	CGAC	
Cc1ccc(OC[C@H]2CN(Cc3ccccc3)C(=O)O2)cc1	136383	FSUYGTGFVZOUOK-QGZVFWFLSA-N	297.354	3.395	0	30	CGAC	
C[C@@H](O)CC(=O)N1c2ccccc2CC[C@H]1c1ccccc1	2265352117	RMWXSEFCVHJCFB-KDOFPFPSSA-N	295.382	3.478	0	30	CGAC	
COC(=O)c1sc(C(C)(C)C)c(Br)c1N	685945636	XMAVRBGTCDLHPG-UHFFFAOYSA-N	292.198	3.177	0	30	CGAC	
O=C(O)C[C@@H](NC(=O)Nc1ccccc1)c1ccsc1	172568	RAFQDBPFNASZSS-GFCCVEGCSA-N	290.344	3.086	0	30	CGAC	
O=S(=O)(Nc1ccc2[nH]ccc2c1)c1cccs1	155945	OEQJFUFUOIJGMI-UHFFFAOYSA-N	278.358	3.030	0	30	CGAC	
C[C@H](N)CN(Cc1ccccc1)Cc1ccccc1	37390870	DHBQPTRGHHYJFB-HNNXBMFYSA-N	254.377	3.036	0	30	CGAC	
COC(=O)[C@@H](C)CSCc1ccc(Cl)cc1	82237813	HXCIUSZOYSXAKY-VIFPVBQESA-N	258.770	3.382	0	30	CGAC	
COc1cccc(-c2n[nH]c(-c3cc(OC)ccc3C)n2)c1	6071272	XWNFKTCCFUFDRG-UHFFFAOYSA-N	295.342	3.464	0	30	CGAC	
CCCOc1ccc(I)cc1	39476380	GQJCFYZXZYFGLV-UHFFFAOYSA-N	262.090	3.080	0	30	CGAC	
CCN(CC)C(=S)SCCCCCCC(=O)O	1995749	PPXRYGKVZOEKPA-UHFFFAOYSA-N	277.455	3.381	0	30	CGAC	
O=C(O)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1	59613182	FOOREMKGBPKDRA-UHFFFAOYSA-N	267.206	3.466	0	30	CGAC	
C/C=C(\C)C(=O)N1CCC(C(=O)c2ccccc2)CC1	110192	ZCYMDJRSSCUXOH-QLKAYGNNSA-N	271.360	3.074	0	30	CGAC	
C[S@@](=O)(=NC(=O)c1ccccc1)c1ccsc1	100216929	SKDJLYDSKVXEMS-KRWDZBQOSA-N	265.359	3.045	0	30	CGAC	
C[C@@H]1NCCC[C@@]12OC(=O)Nc1ccc(Cl)c(F)c12	1535645847	OAYQZAMTHQTWML-WPPNPWJKSA-N	284.718	3.008	0	30	CGAC	
O[C@]1(c2ccc(Cl)cc2)CCN2CCCC[C@@H]2C1	6093308	LVBVOBFVWHLTBG-HUUCEWRRSA-N	265.784	3.176	0	30	CGAC	
O=C(O)[C@@H](c1c(F)cccc1Cl)N1CCCCC1	16755064	WGGYCJGRWJEFFU-GFCCVEGCSA-N	271.719	3.091	0	30	CGAC	in-vitro
O=C(c1ccccc1Cl)c1ccccc1[N+](=O)[O-]	2392569	BPLKGFZXACWQLO-UHFFFAOYSA-N	261.664	3.479	0	30	CGAC	
Cn1nccc1NC(=O)Nc1cc(Cl)cc(Cl)c1	116523	IXTFHEKLDQRLNT-UHFFFAOYSA-N	285.134	3.371	0	30	CGAC	
CCOC(=N)[C@H](O)c1cccc(OCc2ccccc2)c1	223720295	RITGMTAFWWZVFW-MRXNPFEDSA-N	285.343	3.313	0	30	CGAC	
Ic1ccc(-c2ccncc2)cc1	95935450	UDXJNRYHGQJHGL-UHFFFAOYSA-N	281.096	3.353	0	30	CGAC	
C/C(=C\[C@@H](C)CC[C@H](C)/C=C(\C)C(=O)O)C(=O)O	200279154	SYBVEKRDYSUOSN-RSONUVDFSA-N	254.326	3.101	0	30	CGAC	
Nc1sc2c(c1C(=O)c1ccc(F)cc1)CCC2	13558662	OGSMKDODPGCQDT-UHFFFAOYSA-N	261.321	3.189	0	30	CGAC	
C/C(Nc1ccccc1)=C1\N=C(c2ccccc2)OC1=O	100246026	JTEFPAUOMAXIJD-NTCAYCPXSA-N	278.311	3.334	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@@H](CCC2CCNCC2)C1	211624661	LVOYGOJUPJUXBQ-HNNXBMFYSA-N	296.455	3.413	0	30	CGAC	
CN[C@@H]1CCN(C(=O)OC(C)(C)C)c2ccccc21	85873000	MYXFSPQLWCWBTB-GFCCVEGCSA-N	262.353	3.092	0	30	CGAC	
CCOC(=O)[C@H]1CC[C@H](CNCc2ccccc2)CC1	253497180	DCPMPNZJKOPMGS-WKILWMFISA-N	275.392	3.146	0	30	CGAC	
S=C1NC[C@H](c2ccccc2)N1Cc1ccccc1	33895725	GOLHBNRSNIJRCC-OAHLLOKOSA-N	268.385	3.118	0	30	CGAC	
C[C@@H](c1ccccc1)c1ccc(OP(=O)(O)O)cc1	38647841	GOQMSORPLCOQCQ-NSHDSACASA-N	278.244	3.310	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1C[C@H](N)C(F)(F)F	1535971222	AXMNQFIIFHCJMM-ZJUUUORDSA-N	296.333	3.056	0	30	CGAC	
CC(C)C[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1	2265384856	VRQRDQWKORSFMZ-CQSZACIVSA-N	289.375	3.109	0	30	CGAC	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C2(CCCCCC2)C1	585164818	XUWVLTBSPGOCKJ-LBPRGKRZSA-N	297.395	3.279	0	30	CGAC	
O=c1[nH]nc(-c2ccc(F)cc2)cc1-c1ccccc1	74853	VFOJZZRJCCGRBS-UHFFFAOYSA-N	266.275	3.243	0	30	CGAC	
O=C(O)c1ccccc1S[C@@H](C(=O)O)c1ccccc1	161479	BWAHJZWBOXWFSE-CYBMUJFWSA-N	288.324	3.303	0	30	CGAC	
COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(C)CC3	5699846	UOCRGKKCNCIQCZ-QILLFSRXSA-N	285.387	3.024	0	30	CGAC	in-vitro
O=C(O)c1oc(-c2ccccc2)nc1C(F)(F)F	75689911	YCQANNGMRAJYEG-UHFFFAOYSA-N	257.167	3.059	0	30	CGAC	
Brc1cccc(-c2nc3ncccc3[nH]2)c1	11919564	QLPAEKQUGOLXLH-UHFFFAOYSA-N	274.121	3.387	0	30	CGAC	
FC(F)(F)Oc1ccccc1C1(F)CCNCC1	126657146	IJNAOVRBUWLSEV-UHFFFAOYSA-N	263.234	3.133	0	30	CGAC	
COC(=O)c1cc(OC)c(-c2ccc(Cl)cc2)[nH]1	254286933	ZXZHSPVFVJYCIE-UHFFFAOYSA-N	265.696	3.130	0	30	CGAC	
COc1ccc([C@@H](N)CCc2ccc3c(c2)OCCO3)cc1	2000128	CNCCAOFHIVOLKW-INIZCTEOSA-N	299.370	3.099	0	30	CGAC	
COc1ccc2c(c1)O[C@H]1c3ccccc3CO[C@@]1(OC)C2	32201492	JVXKLXVZSKFCML-ROUUACIJSA-N	298.338	3.244	0	30	CGAC	
C[C@]12CC[C@H]3[C@H]4CC[C@H](O)C[C@H]4CC[C@H]3[C@H]1CC[C@@H]2O	96030322	QNKATSBSLLYTMH-DFCPBBEJSA-N	278.436	3.361	0	30	CGAC	
COC(=O)c1ccc2[nH]c(Br)c(C)c2c1	238406357	VCVDCWPJSRKSJR-UHFFFAOYSA-N	268.110	3.025	0	30	CGAC	
CC[C@@H](c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O	221497426	REQBOOZNZSGIRR-QWHCGFSZSA-N	293.363	3.158	0	30	CGAC	
CCOP(=O)(OCC)[C@@H]1OC(=O)c2ccccc21	34334283	WIXKRKWSXDVKIX-LBPRGKRZSA-N	270.221	3.122	0	30	CGAC	
CC(C)(C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2	86018	RPUWMIONVSXASO-UHFFFAOYSA-N	279.339	3.426	0	30	CGAC	
N#Cc1cnn2c(C=Cc3ccc(Cl)cc3)ccnc12	4073203	IFLIVURBQWDTRS-UHFFFAOYSA-N	280.718	3.425	0	30	CGAC	
CC(C)C[C@H](NC(=O)OC(C)(C)C)c1csc(N)n1	34223178	GYGOWPYZDQVKCT-VIFPVBQESA-N	285.413	3.337	0	30	CGAC	
O=C(Nc1cccnc1Cl)c1ccccc1F	6336383	GISCBMCKWGYCGC-UHFFFAOYSA-N	250.660	3.126	0	30	CGAC	
Cc1cccc(-c2noc(-c3c(C)noc3C)n2)c1	114231	BSKVWXZASOQIEI-UHFFFAOYSA-N	255.277	3.317	0	30	CGAC	
Cc1ccc(-c2cc(Cc3cccs3)c(=O)[nH]n2)cc1	13657779	PLCVGADJDYRKRO-UHFFFAOYSA-N	282.368	3.398	0	30	CGAC	
NCc1cncc(-c2ccc(C(F)(F)F)cc2)c1	91351624	LQVUIQZEKXHJNN-UHFFFAOYSA-N	252.239	3.226	0	30	CGAC	
Cc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl	18060466	DODSLSJOITXSBN-UHFFFAOYSA-N	284.743	3.124	0	30	CGAC	
CNc1ccc(Cl)cc1C(=O)NC1CCCCC1	144227	HSGGWUGAVYTADI-UHFFFAOYSA-N	266.772	3.444	0	30	CGAC	
CC(C)(C)OC(=O)N1CC(O)(c2cccc3ccccc23)C1	229661727	HOEIUCAOOWNAQU-UHFFFAOYSA-N	299.370	3.278	0	30	CGAC	
S=C(NCc1ccco1)Nc1ccc2[nH]ccc2c1	26959	NNUQNQHIDUAHFO-UHFFFAOYSA-N	271.345	3.248	0	30	CGAC	
Cc1ccc(-n2ncc3c2CCC[C@@H]3N)cc1Cl	87861833	VODGUFVYUUFZLW-ZDUSSCGKSA-N	261.756	3.170	0	30	CGAC	
CC(=NOC(=O)C1CC1)[C@@H]1C[C@H]1c1ccc(F)cc1	4091562	MCMDYRMZRSWNBZ-KBPBESRZSA-N	261.296	3.258	0	30	CGAC	
CCCCN(CCCC)CC(=O)Nn1c(C)ccc1C	3621788	CMHSJYYALWXFDE-UHFFFAOYSA-N	279.428	3.077	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H]1CCCC1=O	86499727	UKHYWXIIKOWLKX-NWDGAFQWSA-N	267.369	3.145	0	30	CGAC	
CC(C)(C)OC(=O)Nc1ccc(CCCCO)cc1	115833108	NAEJNNNTUZCEST-UHFFFAOYSA-N	265.353	3.349	0	30	CGAC	
CNc1ccc(Cl)cc1C(=O)NCCc1ccccc1	120009	XFIBBPVYTCDNEZ-UHFFFAOYSA-N	288.778	3.354	0	30	CGAC	
COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2	107799	CWYQYFSGMAQBRN-UHFFFAOYSA-N	274.341	3.309	0	30	CGAC	
CC(C)(C)c1cn2c(Br)cccc2n1	39325753	INXAQVQNJAHQJX-UHFFFAOYSA-N	253.143	3.394	0	30	CGAC	
CC1=C([C@]2(C)OC(=O)[C@@H]3CCCC[C@@H]32)[C@H](C(=O)O)CCC1	267326342	JZFLDVIHARBMJZ-KOFHJDLBSA-N	292.375	3.310	0	30	CGAC	
Cc1ccc(OC(=O)CC(=O)c2ccccc2)cc1	6070936	MWPINOUUZCUQDV-UHFFFAOYSA-N	254.285	3.173	0	30	CGAC	
O=C(O)c1cc2cc(Br)ccc2n1C1CC1	259180334	DQRVLBVPGXMNKI-UHFFFAOYSA-N	280.121	3.437	0	30	CGAC	
Cc1ccccc1NC(=O)c1ccc2snnc2c1	171474	MNKKIPWXWQTNCM-UHFFFAOYSA-N	269.329	3.252	0	30	CGAC	
CC(C)(C)c1ccccc1OCC1=NCCN1Cl	255964423	BHGGOKYKLZEEBG-UHFFFAOYSA-N	266.772	3.231	0	30	CGAC	
O=C(NCc1csc2ccccc12)c1ccco1	69446	ROSWYIZBMYIQQS-UHFFFAOYSA-N	257.314	3.424	0	30	CGAC	
C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCCC1	110417	KCMMFCBQZYILID-SECBINFHSA-N	287.190	3.416	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](N)C[C@H]1c1ccccc1	107275079	WDIVMNPKSPHVAQ-KBPBESRZSA-N	276.380	3.086	0	30	CGAC	
Cc1cc(Cl)ccc1OCC(=O)OCC(C)C	2039294	VETMCNQKJNFMHJ-UHFFFAOYSA-N	256.729	3.226	0	30	CGAC	
Brc1ccc(C2([C@H]3CCNC3)CC2)cc1	215343756	JHIIUYFGCCDFSO-NSHDSACASA-N	266.182	3.090	0	30	CGAC	
Cc1cc2c(=O)c(C(=O)O)cn(Cc3ccccc3)c2s1	35570271	BUPQIAWZVZJJOY-UHFFFAOYSA-N	299.351	3.118	0	30	CGAC	
Nc1ccc(Cl)c(-c2nnc3c(Cl)cccn23)c1	692743221	CNVLMPBNLWISHK-UHFFFAOYSA-N	279.130	3.285	0	30	CGAC	
CCCCOC(=O)COc1ccc(Cl)cc1C	2036763	PKRRSPSPRIGHQE-UHFFFAOYSA-N	256.729	3.371	0	30	CGAC	in-vitro
O=C(c1ccccc1)c1cccc2c1CC[C@H]2C(=O)O	6095881	FXUBHWHRMVGJOG-OAHLLOKOSA-N	266.296	3.032	0	30	CGAC	
CCCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1	147402	WMARTLDGKMGEIL-UHFFFAOYSA-N	297.354	3.298	0	30	CGAC	
O=C(NCC1CC1)Nc1sccc1-n1cccc1	148039	LJEBCXNBBVVBPH-UHFFFAOYSA-N	261.350	3.070	0	30	CGAC	
CCOC(OCC)c1cn(-c2ccc(F)c(Cl)c2)nn1	90295206	HAHVBNORUFXOEY-UHFFFAOYSA-N	299.733	3.131	0	30	CGAC	in-vitro
c1ccc(CN2CCNCC[C@H]2c2ccccc2)cc1	90751654	AABNTADXCUOWBH-SFHVURJKSA-N	266.388	3.223	0	30	CGAC	
Brc1ccc2nc([C@H]3N[C@@H]4CC[C@H]3C4)[nH]c2c1	605699535	SCXMYUZLQGHPEE-VMAXQDLPSA-N	292.180	3.138	0	30	CGAC	
Nc1cccc(OC(F)(F)[C@@H](F)C(F)(F)F)c1	221502727	DDFHXPOWENLPQB-ZETCQYMHSA-N	259.149	3.141	0	30	CGAC	
CC(C)(C)[S@](=O)N1CCC[C@@H]1c1ccc(F)cc1	118398056	SOHDPWOODHXWCS-FZKQIMNGSA-N	269.385	3.425	0	30	CGAC	
Cc1ccc(-n2ncc3c2CCC[C@H]3N)cc1Cl	87861832	VODGUFVYUUFZLW-CYBMUJFWSA-N	261.756	3.170	0	30	CGAC	
COC(=O)c1cc(Cl)c(C(F)(F)F)cc1F	396146493	CQVBWDHNQAACIE-UHFFFAOYSA-N	256.582	3.285	0	30	CGAC	
Cn1nc(-c2ccccc2)cc1NC(=O)c1cccs1	156631	IUIQSFBTULIABA-UHFFFAOYSA-N	283.356	3.401	0	30	CGAC	
CC(C)(C)c1ccc(OC(=O)c2csnn2)cc1	106249	NIZXKQBXTDUMGP-UHFFFAOYSA-N	262.334	3.055	0	30	CGAC	
CC(C)(C)OC(=O)N1CCNC[C@H]1c1cccc(Cl)c1	95642306	INQASEXYNSUDSX-ZDUSSCGKSA-N	296.798	3.221	0	30	CGAC	
CCOc1cc(OCC)cc(OCCN(CC)CC)c1	916	FWOMXAJIAWKNEQ-UHFFFAOYSA-N	281.396	3.205	0	30	CGAC	in-man
c1ccc(CN2CC3(C2)CN(c2ccccc2)C3)cc1	95937430	JPBDIZZZEIEXLD-UHFFFAOYSA-N	264.372	3.009	0	30	CGAC	
COCCc1cc(Br)cc(Br)c1	118531550	QIAAOJDERWCCOE-UHFFFAOYSA-N	293.986	3.401	0	30	CGAC	
C[C@H]1C[C@H](CC2C[C@@H](C)C(N)[C@H](C)C2)C[C@@H](C)[C@@H]1N	256664136	JHCBFGGESJQAIQ-QJZMXCKQSA-N	266.473	3.396	0	30	CGAC	
CCc1cc(CC)c(C(=O)SCC(=O)O)c(CC)c1	32223716	SEAJDCRWLHLAOQ-UHFFFAOYSA-N	280.389	3.332	0	30	CGAC	
O[C@@H](CCN1CCOCC1)c1ccc(-c2ccccc2)cc1	33755225	QAIJUTDXJAKHPW-IBGZPJMESA-N	297.398	3.109	0	30	CGAC	
CN(C)CCSC(=S)NC1CCCCCCC1	4382302	DPQVMCUTEAOUBP-UHFFFAOYSA-N	274.499	3.269	0	30	CGAC	
O=Cc1c[nH]c2ccc(Br)c(Cl)c12	34215633	AQDXHTMKGQSWMH-UHFFFAOYSA-N	258.502	3.396	0	30	CGAC	
O=C(NCCc1ccccc1)c1ccc(-n2cccc2)cc1	12366678	RMIRRNYRPGVCQI-UHFFFAOYSA-N	290.366	3.450	0	30	CGAC	
CCOC(=O)c1c[nH]c(SCc2ccc(F)cc2)n1	35606156	NOQWJMGCSSBOLT-UHFFFAOYSA-N	280.324	3.018	0	30	CGAC	
CCCCNc1ccc(C(=O)OC2CCN(C)CC2)cc1	2020819	AROAGUCPXICSGW-UHFFFAOYSA-N	290.407	3.150	0	30	CGAC	in-man
C[C@@H]1CC[C@@]2(CN1)OC(=O)Nc1ccc(Cl)c(F)c12	1535646146	ZTZKUKRMZGBDPM-UHLUBPPHSA-N	284.718	3.008	0	30	CGAC	
CC1SCC(NC(=O)c2ccccc2Cl)CS1	141721	CFWHYNBMCNTBNR-UHFFFAOYSA-N	287.837	3.264	0	30	CGAC	
CCNC1CN(C(c2ccccc2)c2ccccc2)C1	34219725	AAILTMLYHUHSIL-UHFFFAOYSA-N	266.388	3.070	0	30	CGAC	
C[C@@H]1c2ccc(Cl)n2CCN1C(=O)OC(C)(C)C	75771992	DCRNVENRAYVRTG-SECBINFHSA-N	270.760	3.453	0	30	CGAC	
CCCCCCCCCCCC(=O)OC(=O)[C@@H](C)O	113039146	JFAFJMHHSBNAFV-CYBMUJFWSA-N	272.385	3.358	0	30	CGAC	
COP(=O)(OC)C1(NC(=O)OC(C)(C)C)CC=CC1	34551379	DYBFWMWDAXXKEL-UHFFFAOYSA-N	291.284	3.043	0	30	CGAC	
O=C(NCCc1ccccc1)c1ccc2ncccc2c1	171271	RFIMBQQWVNWRBD-UHFFFAOYSA-N	276.339	3.207	0	30	CGAC	
c1ccc(-c2cc(-c3cn4cccnc4n3)on2)cc1	151240	LOGFPFHUNAVUEU-UHFFFAOYSA-N	262.272	3.051	0	30	CGAC	
CC(C)(C)OC(=O)N(CCCCN)OCc1ccccc1	136017396	PRQRBTJLFIMWLJ-UHFFFAOYSA-N	294.395	3.094	0	30	CGAC	
Fc1cc(I)ccc1OC(F)F	238528288	KAMXXPWQGIAOQV-UHFFFAOYSA-N	288.006	3.032	0	30	CGAC	
CC(C)(C)C(=O)Nc1ccc(-c2csnn2)cc1	106330	PWTRGIODBDUYKU-UHFFFAOYSA-N	261.350	3.190	0	30	CGAC	
COc1ccc(N2C[C@@H]3CCc4ccccc4C3=N2)cc1	4362108	YUANWJOLBRTCLK-AWEZNQCLSA-N	278.355	3.482	0	30	CGAC	
CCC[C@@H](C(=O)OCCN(CC)CC)c1ccccc1	5842803	DQFCPAIGWCDSJM-MRXNPFEDSA-N	277.408	3.455	0	30	CGAC	
Cc1ccccc1-n1c(CF)nc2ccccc2c1=O	1849341	PNTJUXFZMHTXRO-UHFFFAOYSA-N	268.291	3.164	0	30	CGAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCC(=O)O	34268977	CTMTYSVTTGVYAW-FRRDWIJNSA-N	270.369	3.245	0	30	CGAC	
Brc1ccc2ncn([C@H]3CCCCO3)c2c1	95616948	DSWVYMUYOMEBGO-GFCCVEGCSA-N	281.153	3.498	0	30	CGAC	
CC[C@H](c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O	221497480	REQBOOZNZSGIRR-CHWSQXEVSA-N	293.363	3.158	0	30	CGAC	
FC(F)(F)Oc1ccc(-c2noc(-c3ccno3)n2)cc1	114288	MLSMCRIEPRUBQZ-UHFFFAOYSA-N	297.192	3.290	0	30	CGAC	
FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1	110040	RRSYKKZKLHUNEZ-UHFFFAOYSA-N	274.311	3.498	0	30	CGAC	
O=C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1	61863437	QBQYGERNZIAGJK-UHFFFAOYSA-N	283.205	3.345	0	30	CGAC	
Brc1cnc(Br)c2ncccc12	40541303	QVCKKABTOIEHQD-UHFFFAOYSA-N	287.942	3.155	0	30	CGAC	
COc1ccc(C(=O)c2c(N)sc3c2CCC3)cc1	19776232	MRUYXPQRFQGHEO-UHFFFAOYSA-N	273.357	3.059	0	30	CGAC	
COC(=O)c1ccc(C=Cc2ccc(C(=O)OC)cc2)cc1	2265219829	JOODVYOWCWQPMV-UHFFFAOYSA-N	296.322	3.430	0	30	CGAC	
O=c1[nH]nc(-c2ccc(F)c(Cl)c2)c2ccccc12	172773	ZAFLZKBTLPZWNU-UHFFFAOYSA-N	274.682	3.383	0	30	CGAC	
O=C(NC[C@H](c1ccc[nH]1)C(F)(F)F)Nc1ccccc1	110321	NXPLSPPAAVMPEF-LLVKDONJSA-N	297.280	3.482	0	30	CGAC	
Cc1noc([C@H]2[C@@H](c3ccccc3)C[C@@H]3CC[C@H]2N3C)n1	13816628	QSHBOMWRGOGQOF-JJXSEGSLSA-N	283.375	3.112	0	30	CGAC	in-vitro
Oc1nc2ccccc2nc1NN=Cc1ccc(Cl)cc1	254401533	BCNKQVYPXHMSLJ-UHFFFAOYSA-N	298.733	3.435	0	30	CGAC	
c1csc(-c2nc(CN3CCSCC3)cs2)c1	19835143	BBQJERVLYZDMBV-UHFFFAOYSA-N	282.459	3.420	0	30	CGAC	
C[C@H]1c2ccc(Cl)n2CCN1C(=O)OC(C)(C)C	75771994	DCRNVENRAYVRTG-VIFPVBQESA-N	270.760	3.453	0	30	CGAC	
CN(C)C=N[N+](C)(C)Cc1c(Cl)cccc1Cl	33372451	ZZDXUNQIOTUICY-UHFFFAOYSA-N	275.203	3.075	0	30	CGAC	
CCCN(CCC)[C@@H]1COc2cccc(OC)c2C1	13737041	GOWYIQOIWRLZLO-ZDUSSCGKSA-N	263.381	3.121	0	30	CGAC	in-vivo
Brc1cnc2nc(C3CCCC3)[nH]c2c1	42750047	ZGWSYJPCKHPBPY-UHFFFAOYSA-N	266.142	3.378	0	30	CGAC	
COC(=O)c1cc2ccccc2cc1Br	200936546	JXACAFDGQRLRMW-UHFFFAOYSA-N	265.106	3.389	0	30	CGAC	
CCCCCCCCCCCC(=O)OC(=O)[C@H](C)O	113039149	JFAFJMHHSBNAFV-ZDUSSCGKSA-N	272.385	3.358	0	30	CGAC	
CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	75594	HCFGXAMFTYDRCI-UHFFFAOYSA-N	286.175	3.476	0	30	CGAC	
Cn1cc2c(C(=O)O)c(-c3ccsc3)ccc2n1	607717027	ADMATLQNEDJLJX-UHFFFAOYSA-N	258.302	3.000	0	30	CGAC	
Clc1ccc([C@@H]2NN=C3C4CCN(CC4)[C@H]32)cc1Cl	20421358	BCDKGSGJHLYLLS-UONOGXRCSA-N	296.201	3.088	0	30	CGAC	
CC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C	142602	NHZFZBDZQFGQKO-UHFFFAOYSA-N	283.253	3.106	0	30	CGAC	
O[C@@H]1CCCC[C@H]1c1ccccc1Br	62625801	OLWVEIFZPSXGPE-CMPLNLGQSA-N	255.155	3.468	0	30	CGAC	
CC(C)(C)OC(=O)N1CCn2cccc2[C@@H]1c1ccncc1	231795165	YWSHFQWADVKSFA-HNNXBMFYSA-N	299.374	3.223	0	30	CGAC	
CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	5857337	ZMLMOOOPSWVIHJ-ZETCQYMHSA-N	263.120	3.324	0	30	CGAC	
O[C@@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1	13209898	IAWIJHCUEPVIOO-IBGZPJMESA-N	292.382	3.402	0	30	CGAC	in-man
CC(C)(C)OC(=O)N[C@H](c1ccco1)C(F)(F)F	309680811	YJQHHBWZUWGTJD-MRVPVSSYSA-N	265.231	3.408	0	30	CGAC	
CNC(=O)Nc1ccc([C@H]2CC2(Cl)Cl)cc1	76420	YLOAHMLVBBDGAY-SECBINFHSA-N	259.136	3.099	0	30	CGAC	
O=CC(=NNc1ccccc1)C(=O)c1ccc(Cl)cc1	254523142	ZOUWBNSRSMCLFY-UHFFFAOYSA-N	286.718	3.190	0	30	CGAC	
CCCCCCNC(=O)N[C@H](CC(=O)O)c1ccccc1	2144217	MYRFZQXMGOWGFL-CQSZACIVSA-N	292.379	3.082	0	30	CGAC	
CC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1	100061864	ZEKAAWJZEXBEMX-RDJZCZTQSA-N	265.312	3.367	0	30	CGAC	
CC[C@@H](C(=O)Oc1c(C)cccc1C)N(CC)CC	95829390	NWDASUNGNFNLAX-AWEZNQCLSA-N	263.381	3.329	0	30	CGAC	
N#CN1CCO[C@@H](c2ccccc2)c2ccccc2C1	22010964	QVNMALVESUWGGZ-KRWDZBQOSA-N	264.328	3.089	0	30	CGAC	
CSC1=NC(=O)C(=Cc2ccccc2F)S1	4106501	MLIBDDFTAAHFFR-UHFFFAOYSA-N	253.323	3.159	0	30	CGAC	
Fc1cc(C2CC2)cc(F)c1I	1250034966	QCHSHFKOWIYVTQ-UHFFFAOYSA-N	280.055	3.447	0	30	CGAC	
CCCC[C@]1(Cl)C(=O)c2ccccc2N(C)C1=O	39124000	WIXDAZGIYUFGSK-AWEZNQCLSA-N	265.740	3.014	0	30	CGAC	
CC(C)(C)OC(=O)NCc1coc(Br)c1	258545728	NMUIUMKYMISRLM-UHFFFAOYSA-N	276.130	3.067	0	30	CGAC	
CCN(CC)CCSCC(=O)Nc1ccccc1C	1852325	HHTCYWWZCKWCOG-UHFFFAOYSA-N	280.437	3.009	0	30	CGAC	
CCn1nccc1-c1ccccc1C[C@@H]1CCCCN1	1535184693	OFLXJSQGMMKELM-HNNXBMFYSA-N	269.392	3.255	0	30	CGAC	
C[C@H](N)c1cccc(Br)c1OCC1CC1	213380963	VEVCJPFVGSDUOG-QMMMGPOBSA-N	270.170	3.258	0	30	CGAC	
CC(C)(C)OC(=O)c1[nH]c2cc(Cl)ccc2c1N	146314863	HYMLXPKONRWNKN-UHFFFAOYSA-N	266.728	3.359	0	30	CGAC	
Brc1ccc(-c2cn3cnsc3n2)cc1	39325869	GIDIPYHYLCYSMQ-UHFFFAOYSA-N	280.150	3.220	0	30	CGAC	
CC1=C([C@]2(C)OC(=O)[C@@H]3CCCC[C@H]32)[C@H](C(=O)O)CCC1	267326340	JZFLDVIHARBMJZ-HPTBWKMGSA-N	292.375	3.310	0	30	CGAC	
Cc1nc2ccccc2c(=O)n1-c1cc(F)c(F)cc1F	172968	MDLCATSLNZXESG-UHFFFAOYSA-N	290.244	3.111	0	30	CGAC	
NCCOC(c1ccc(F)cc1)c1ccc(F)cc1	2005763	BBEDRGWUDRUNQC-UHFFFAOYSA-N	263.287	3.030	0	30	CGAC	in-man
Cc1cccc(NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)c1	100234640	DIQQTQFOIIOKAB-SGMGOOAPSA-N	258.390	3.246	0	30	CGAC	
CC1(C)CCNCc2ccc(Br)cc21	220912809	CIEJGSOJLQKZCC-UHFFFAOYSA-N	254.171	3.220	0	30	CGAC	
CCCCNC[C@H]1COc2cc(Cl)cc(OCC)c2O1	604971849	IQAANWNYHMUVGI-LBPRGKRZSA-N	299.798	3.268	0	30	CGAC	
NC[C@H]1C[C@@]12CCCc1ccc(Br)cc12	258434064	HDOOMXIXHOVPFN-MFKMUULPSA-N	266.182	3.002	0	30	CGAC	
COc1ccc(OC(=O)NCCc2ccccc2)cc1	135175	UVMZWARHNSFSHK-UHFFFAOYSA-N	271.316	3.026	0	30	CGAC	
OC1(CNCc2cccc(Br)c2)CCCCC1	42418918	IULODUPRUKTRJL-UHFFFAOYSA-N	298.224	3.234	0	30	CGAC	in-vitro
Cc1nn(-c2ccccc2)c(C)c1[C@@H](N)C(F)(F)F	71790893	KKDFKKNWRZLSEK-GFCCVEGCSA-N	269.270	3.051	0	30	CGAC	in-vitro
CCCCOC(=O)CC[C@H](C)CC(=O)OCCCC	32234399	JIZBKLUGLZMRMK-ZDUSSCGKSA-N	272.385	3.479	0	30	CGAC	
CCCC(CCC)N[C@H](C)COC(=O)c1ccc(N)cc1	1855308	BQKCOGCXXOGCFZ-CYBMUJFWSA-N	292.423	3.373	0	30	CGAC	
Nc1ccc(Oc2ccn3ccnc3c2)c(Cl)c1	150141603	JPVOCMWNGQOMIS-UHFFFAOYSA-N	259.696	3.362	0	30	CGAC	
O=C(NCCc1ccncc1)c1ccc(Cl)c(Cl)c1	151091	YCSONRVOBAQYNN-UHFFFAOYSA-N	295.169	3.361	0	30	CGAC	
Cc1nn(-c2ccc(Cl)cc2Cl)c(=O)n1C(F)F	22013102	XNMSYRWOPSLMRJ-UHFFFAOYSA-N	294.088	3.044	0	30	CGAC	
CSc1cccc(Oc2ncccc2C(=O)O)c1	147104901	NSEGQYOXRKOWPJ-UHFFFAOYSA-N	261.302	3.294	0	30	CGAC	
Brc1ncc(Cc2ccccc2)s1	95761666	NSWUTFNQGGJUGJ-UHFFFAOYSA-N	254.152	3.496	0	30	CGAC	
COc1ccccc1-c1cc(C(=O)O)c2nc(C)cn2c1	607717066	XDPNRPARSYPBRD-UHFFFAOYSA-N	282.299	3.017	0	30	CGAC	
CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	72575	HMFSXQXGJILZHR-UHFFFAOYSA-N	286.331	3.247	0	30	CGAC	
O=C1C2CCN(CC2)[C@]12C[C@@H]2c1ccc(C(F)(F)F)cc1	59607566	MMMYWHJDJNRVGE-HIFRSBDPSA-N	295.304	3.226	0	30	CGAC	
COC(=O)CCSc1ccc(Br)cc1	36961423	NDYZSNJRULAEIO-UHFFFAOYSA-N	275.167	3.104	0	30	CGAC	
COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2=O)N(C)CC3	145508256	UOCRGKKCNCIQCZ-UWWQBHOKSA-N	285.387	3.024	0	30	CGAC	
O=C(O)C1CCC2(CC1)CCN(Cc1ccccc1)C2	95077904	QAELPSFXDCRPKR-UHFFFAOYSA-N	273.376	3.154	0	30	CGAC	
Cc1cccc(Cl)c1NC(=S)NC[C@H]1CCCO1	128619	QHECZHNFYPUWDA-SNVBAGLBSA-N	284.812	3.114	0	30	CGAC	
Brc1cncc2[nH]cc(Br)c12	44713230	BBLSAAXWGLXUKQ-UHFFFAOYSA-N	275.931	3.088	0	30	CGAC	
O=C(Cc1cc(F)cc(F)c1)Nc1ccc(F)cc1	110562	WMDLHWYMIKKQPA-UHFFFAOYSA-N	265.234	3.285	0	30	CGAC	
COc1cc(OC)cc(-c2cc3nc(C)cc(C)n3n2)c1	1378593	DESJIRSQUXFUMB-UHFFFAOYSA-N	283.331	3.030	0	30	CGAC	
COc1cccc2c(N)cc(-c3ccccc3)nc12	36075462	IWDXQUZBYYKVPM-UHFFFAOYSA-N	250.301	3.493	0	30	CGAC	
Nc1ccccc1SC[C@H](O)Cn1ccc2ccccc21	117355	JWBDZYWSSBZJLM-CQSZACIVSA-N	298.411	3.377	0	30	CGAC	
NNc1nc2c(s1)COc1c-2ccc2ccccc12	38276972	QXTATBBANTWJKP-UHFFFAOYSA-N	269.329	3.141	0	30	CGAC	
Cc1cc(-c2nnc(-c3cccc(Cl)c3)o2)no1	122062	YGHSYMGIAMBCCD-UHFFFAOYSA-N	261.668	3.353	0	30	CGAC	
O=C1CCCOc2cc(-c3cncc(F)c3)ccc21	407987117	ZYHCGYFJZBQPTH-UHFFFAOYSA-N	257.264	3.243	0	30	CGAC	
C[Si](C)(C)c1cncc2c1-c1ccccc1CC2	196378935	XRCZXMSHMJVXRH-UHFFFAOYSA-N	253.421	3.392	0	30	CGAC	
Cc1cc(C(C)(C)C)cc(C)c1NC(=O)/C=C/C(=O)O	74734	CLVBNFBABWIGBJ-VOTSOKGWSA-N	275.348	3.180	0	30	CGAC	
CN(C)c1cc(-c2ccc(F)cc2)oc(=O)c1Cl	142451	BLJSXMCNNZQOAQ-UHFFFAOYSA-N	267.687	3.165	0	30	CGAC	
COc1cccc2c1c(NC(=O)c1cc(C)oc1C)nn2C	147623	PMOOVYCFIZFVLO-UHFFFAOYSA-N	299.330	3.044	0	30	CGAC	
Cc1nn(C)c(C)c1Sc1nccc(-c2cccnc2)n1	172588	BFRDTYPCCVKMPH-UHFFFAOYSA-N	297.387	3.040	0	30	CGAC	
CCOC(Cc1ccc(Br)cc1)OCC	43502737	KKXQPDVGCHACLD-UHFFFAOYSA-N	273.170	3.391	0	30	CGAC	
C[C@@H]1CNc2ccccc2CN1C(=O)OC(C)(C)C	72266548	RNDNEGJZXHZIHG-LLVKDONJSA-N	262.353	3.238	0	30	CGAC	in-vitro
CC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1	100061868	ZEKAAWJZEXBEMX-DOTOQJQBSA-N	265.312	3.367	0	30	CGAC	
CCOC(=O)c1ccc2[nH]c(-c3ccc(O)cc3)nc2c1	22000710	ZPCQLMOLGCRQPN-UHFFFAOYSA-N	282.299	3.112	0	30	CGAC	
CCn1nc(C)cc1C(=O)Sc1ccc(C)cc1	121192	CLYQAUKMOGLSRS-UHFFFAOYSA-N	260.362	3.452	0	30	CGAC	
CCOC(Cc1cccc(Br)c1)OCC	43502735	WJHTWMDUJGNNHX-UHFFFAOYSA-N	273.170	3.391	0	30	CGAC	in-vitro
C[C@H](O)CCN(Cc1ccccc1)Cc1ccccc1	34509243	RVPMQXUYWVFPOO-INIZCTEOSA-N	269.388	3.460	0	30	CGAC	
FC(F)(F)c1cccc(CSC2=NCCCN2)c1	137983	NPQVHYYHTDMKOW-UHFFFAOYSA-N	274.311	3.288	0	30	CGAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1CCCC[C@@H]1O	2265351742	JYPWGOXBGDETDM-DGADGQDISA-N	297.439	3.477	0	30	CGAC	
CCOC(=O)C1CCC(C2CCC(=O)CC2)CC1	203120104	PUPBSJOMWWDWMV-UHFFFAOYSA-N	252.354	3.115	0	30	CGAC	
O=C(O)C12CC(c3cccc(C(F)(F)F)c3)(C1)[C@H]2F	2265384598	XWQRKJWSUIGQDE-OIKLOGQESA-N	274.213	3.160	0	30	CGAC	
O=C(O)[C@H]1C[C@@](F)(c2ccc(C(F)(F)F)cc2)C1	498036746	VKLMSVIENNVIPW-AGGWVSIMSA-N	262.202	3.365	0	30	CGAC	
Fc1cccc(Cl)c1CSC1=NCN(C2CC2)CN1	166879	GHBBCFSQKWWVMZ-UHFFFAOYSA-N	299.802	3.051	0	30	CGAC	
COc1ccc2[nH]c(C(=O)Nc3cccc(C)n3)cc2c1	114540	OABFTKPNJBYGAF-UHFFFAOYSA-N	281.315	3.132	0	30	CGAC	
O=c1[nH]c2cc(Cl)c(Cl)cc2n1-c1ccncc1	158730	IPIKVHZUJIWMMQ-UHFFFAOYSA-N	280.114	3.021	0	30	CGAC	
CCOC(=O)c1sc(SC)c([C@H](C)O)c1C	125612	AMQNFKAZRWFNHL-ZETCQYMHSA-N	260.380	3.008	0	30	CGAC	
COc1ccc2c(c1)NCC[C@H]2NC(=O)OC(C)(C)C	888084796	VWWBAOUZHBPIJM-GFCCVEGCSA-N	278.352	3.077	0	30	CGAC	
O=C(O)CC[C@H](O)c1ccc(-c2ccccc2)cc1	20217945	NJGRSTRMISTCEB-HNNXBMFYSA-N	256.301	3.252	0	30	CGAC	
CC1(C)CN(c2ccc(Cl)c(Cl)c2)CCN1	41343893	YZLRWCFOPOOJJQ-UHFFFAOYSA-N	259.180	3.182	0	30	CGAC	
Cn1c(S)nnc1SCc1c(F)cccc1Cl	131856	KDTWXIXBBRHIRK-UHFFFAOYSA-N	289.788	3.189	0	30	CGAC	
O=C(O)[C@@]1(Cc2ccccc2)CCc2ccccc2C1	83798388	REQZPLHBURPSJX-GOSISDBHSA-N	266.340	3.489	0	30	CGAC	
CN1C(=O)C(=NNc2ccc(Cl)cc2)c2ccccc21	254435113	XPLYBJWLFYBRNR-UHFFFAOYSA-N	285.734	3.133	0	30	CGAC	
O=C1CCc2c(Br)sc(Br)c21	145787253	MWAWIFDPWYYXOR-UHFFFAOYSA-N	295.983	3.402	0	30	CGAC	
O=c1[nH]c2ccccc2nc1/C=C/c1cccs1	4344078	DPAFRZPZFHBARE-BQYQJAHWSA-N	254.314	3.155	0	30	CGAC	
CC(=O)O[C@H](C)/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C	38636304	HTJRTNBBUDUZOP-OZQHNXSNSA-N	250.338	3.056	0	30	CGAC	
C/C(=C\[C@H](C)CC[C@@H](C)/C=C(\C)C(=O)O)C(=O)O	200279187	SYBVEKRDYSUOSN-GMXZIYSKSA-N	254.326	3.101	0	30	CGAC	
O=C(O)[C@H]1C[C@](F)(c2ccc(C(F)(F)F)cc2)C1	498036747	VKLMSVIENNVIPW-DGFRNANFSA-N	262.202	3.365	0	30	CGAC	
CCOC(=O)c1cc2ncc(C(F)(F)F)cc2s1	117556	CVEKNBJRZZEVMD-UHFFFAOYSA-N	275.251	3.492	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@@H](CC[C@@H]2CCCNC2)C1	211624848	OLXHEJNBRXEFMX-GJZGRUSLSA-N	296.455	3.413	0	30	CGAC	
C[C@@H](OCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C	200426911	TWORRMYGBJBVHR-LFYQSXPISA-N	284.440	3.130	0	30	CGAC	
CC(=NOC(=O)c1cccc(Cl)c1)c1nccs1	254387664	QWJKIQCMGUZDAH-UHFFFAOYSA-N	280.736	3.378	0	30	CGAC	
C[C@H]1NCCC[C@]12OC(=O)Nc1ccc(Cl)c(F)c12	1535645846	OAYQZAMTHQTWML-UHLUBPPHSA-N	284.718	3.008	0	30	CGAC	
Cc1ccc2c(c1)CCCN2CC(=O)Nc1ccccc1	146120	JNGUARRPEOQFQJ-UHFFFAOYSA-N	280.371	3.386	0	30	CGAC	
CC(=NNc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O	254379389	WKYGCFVLANBGFR-UHFFFAOYSA-N	292.722	3.143	0	30	CGAC	
COc1cccc(-c2cc(=O)c3ccccc3o2)c1[N+](=O)[O-]	138201049	WBFBYTQEVJEJFI-UHFFFAOYSA-N	297.266	3.377	0	30	CGAC	
O=C(c1cccs1)n1nccc1-c1cccs1	112872	LAAKJIZZPOIEGL-UHFFFAOYSA-N	260.343	3.362	0	30	CGAC	
CC(C)c1ccc(C=Cc2ccc(=O)n(C)n2)cc1	2265276302	PLNZKJSGVSCOHO-UHFFFAOYSA-N	254.333	3.074	0	30	CGAC	
CN(C)C=Cc1onc(-c2ccccc2Cl)c1C#N	83311191	OUDUSMQNUHFWFZ-UHFFFAOYSA-N	273.723	3.399	0	30	CGAC	
CCOC(=O)[C@@H]1C[C@H]1c1cc(Br)cs1	584601853	IGOVYYQUOHWKSU-HTQZYQBOSA-N	275.167	3.177	0	30	CGAC	
COc1ccc(CCCCN2CCS[C@H]2C)cc1	31598605	NTNVPTACMKRSEG-ZDUSSCGKSA-N	265.422	3.413	0	30	CGAC	
C1CCCC(c2noc(C[C@H]3CCCNC3)n2)CC1	83255140	MVVUZODLFXABPE-GFCCVEGCSA-N	263.385	3.050	0	30	CGAC	in-vitro
N[C@@H](Cc1ccccn1)c1ccc(Br)cc1	20429174	MGPBYHWAPBRAHN-ZDUSSCGKSA-N	277.165	3.087	0	30	CGAC	in-vitro
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1	100394348	NLEZJOZTZVGWNB-FBIMIBRVSA-N	295.741	3.405	0	30	CGAC	
Cc1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1	2265239483	LCLJZWIBTBZRPZ-UHFFFAOYSA-N	281.311	3.376	0	30	CGAC	
O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccccc3)O2)cc1	96328982	JBEMBLMXASUTQZ-AWEZNQCLSA-N	270.244	3.002	0	30	CGAC	
CC(C)(C)OC(=O)NCc1cc(Cl)cc(C(=O)O)c1	390766180	IERCEDAMPVDZCV-UHFFFAOYSA-N	285.727	3.063	0	30	CGAC	
C[n+]1ccn(C(F)(F)[Si](C)(C)C)c1-c1ccccc1	223063955	PXSHPVDORARWRX-UHFFFAOYSA-N	281.402	3.406	0	30	CGAC	
Cc1cccc(C)c1NC(=S)NCc1cccnc1	79524	SNBGGOJNZMNJDZ-UHFFFAOYSA-N	271.389	3.185	0	30	CGAC	
Cn1nccc1NC(=O)Nc1cccc(Cl)c1Cl	116600	HCJPBWTVSVJBAQ-UHFFFAOYSA-N	285.134	3.371	0	30	CGAC	
O=C(O)c1cc(-c2ccccc2C(F)(F)F)no1	34972834	DMSHWNNWWCTUQJ-UHFFFAOYSA-N	257.167	3.059	0	30	CGAC	
CCOC(=O)C[C@@H]1CCSc2ccc(F)cc21	259757766	QZSHKLFOACVKCX-VIFPVBQESA-N	254.326	3.358	0	30	CGAC	
CCC[C@@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1	2145799	HYQICHKSYZHRAM-SJORKVTESA-N	283.371	3.319	0	30	CGAC	
O=C(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1	150034	XERSIMMVIAGYJH-UHFFFAOYSA-N	296.351	3.235	0	30	CGAC	
Clc1nc(-c2ccc(Br)cc2)no1	37926778	FMPZVWXNFOKUER-UHFFFAOYSA-N	259.490	3.153	0	30	CGAC	in-vitro
CCOc1cc([C@@H]2O[C@@H](C)CC(C)(C)O2)ccc1O	5863159	RTAZBUSLAYSJCD-IINYFYTJSA-N	266.337	3.394	0	30	CGAC	
Cc1ccc(-c2cc(C(N)=O)c3cc(F)ccc3n2)cc1	111091	QZMOQNXQHDJXFD-UHFFFAOYSA-N	280.302	3.448	0	30	CGAC	
COC(=O)c1ccccc1N[C@@H](O)C[C@H](C)c1ccccc1	96327738	AEARHBYNCLPVFQ-GUYCJALGSA-N	299.370	3.397	0	30	CGAC	
Clc1cccc(-c2nc(Br)no2)c1	116478959	HKCRDEBIVLCSOV-UHFFFAOYSA-N	259.490	3.153	0	30	CGAC	
CC1(C)COC(=O)CCCCCCCCC(=O)OC1	38647363	WFHCYLFWGOWBSW-UHFFFAOYSA-N	270.369	3.233	0	30	CGAC	
CC(=O)Nc1ccc([C@@H]2Nc3ccc(C)cc3O2)cc1	145098	SHNJAYMKIABMKT-MRXNPFEDSA-N	268.316	3.457	0	30	CGAC	
CN(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1	32271210	JVUAXAAPNHECTB-UHFFFAOYSA-N	298.777	3.245	0	30	CGAC	
O=C(c1ccc(-c2ccccn2)s1)N1CCCCC1	124777	CCPPHYALMZUTFK-UHFFFAOYSA-N	272.373	3.436	0	30	CGAC	
COC(=O)CCc1ccccc1OCc1ccccc1	62170151	ZELZLZRKENFUMG-UHFFFAOYSA-N	270.328	3.371	0	30	CGAC	
CCOC(=O)c1cn2c(n1)sc1cc(C)ccc12	32297536	DHUOZZWPEJRSGY-UHFFFAOYSA-N	260.318	3.034	0	30	CGAC	
O=C(O)[C@H](CC(F)(F)F)c1ccc(Cl)cc1	86366159	KBJFHBNOYKJZDB-MRVPVSSYSA-N	252.619	3.461	0	30	CGAC	
CC(C)(O)CNc1cc(Cl)nc2ccccc12	503713285	WJFXFJRXCDMYBS-UHFFFAOYSA-N	250.729	3.071	0	30	CGAC	
CC(=O)c1cc(Cl)ncc1NC(=O)OC(C)(C)C	219507120	AIDKKCPLNLTYRU-UHFFFAOYSA-N	270.716	3.285	0	30	CGAC	
N[C@H](c1ccc(O)cc1)c1cccc(Br)c1	16697352	QEYJAQHOURMNGR-CYBMUJFWSA-N	278.149	3.203	0	30	CGAC	
c1ccc(CNCCCCNCc2ccccc2)cc1	1691129	IXBTYWVCTCYLJR-UHFFFAOYSA-N	268.404	3.346	0	30	CGAC	
Cc1ccc(N2C=NN(C#N)N2c2ccc(C)cc2)cc1	247960394	DMSOWTKQJNNOMX-UHFFFAOYSA-N	277.331	3.186	0	30	CGAC	
CCCCCC(=O)Nc1c2sscc-2[nH]c1=O	5820116	YBDAGRFUBLIKGW-UHFFFAOYSA-N	270.379	3.122	0	30	CGAC	biogenic
C[C@@H](c1cc(Cl)ccc1Cl)n1nccc1N	19689268	UNKGHVUVENUSRZ-ZETCQYMHSA-N	256.136	3.381	0	30	CGAC	in-vitro
O=c1ccc2c(o1)-c1c(ccc3ccccc13)OC2	44138080	OJQHJRHRANKPOW-UHFFFAOYSA-N	250.253	3.352	0	30	CGAC	
Cc1ccc(Br)c2c1C1(CC2)OCCCO1	39326115	KMTMBDIJDWFGOP-UHFFFAOYSA-N	283.165	3.293	0	30	CGAC	
Brc1nc(Cc2ccccc2)cs1	40435087	VYIKIPBSSDODGH-UHFFFAOYSA-N	254.152	3.496	0	30	CGAC	
O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccc(F)cc1	13657764	RQHOOPDASSHPIY-UHFFFAOYSA-N	298.292	3.306	0	30	CGAC	
Cc1cn2c(C=O)c(-c3ccc(F)cc3)nc2s1	33419292	WAGPRQNGIYQHQA-UHFFFAOYSA-N	260.293	3.323	0	30	CGAC	
COC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1	4394576	WXCPFPSLRFFDRV-UHFFFAOYSA-N	263.680	3.314	0	30	CGAC	
C[C@@H](c1ccccc1)N1C(=O)CC[C@H]2CC(=O)CC[C@@H]21	4321904	VWSJENPSMIMXHA-NOLJZWGESA-N	271.360	3.108	0	30	CGAC	
Cc1ccc2cc(NC(=O)c3ccco3)ccc2n1	84494	YBWPROTUXMIDLG-UHFFFAOYSA-N	252.273	3.389	0	30	CGAC	
COC(=O)[C@@H]1CCN1C(c1ccccc1)c1ccccc1	85221060	COVUSEPDCOAOTR-INIZCTEOSA-N	281.355	3.023	0	30	CGAC	
CN[C@H]1CCN(C(=O)OC(C)(C)C)c2ccccc21	85872996	MYXFSPQLWCWBTB-LBPRGKRZSA-N	262.353	3.092	0	30	CGAC	
FC(F)(F)c1ccc(-c2cn3cccnc3n2)cc1	107875378	XTVUFHOGYIDDGU-UHFFFAOYSA-N	263.222	3.415	0	30	CGAC	
N[C@@H](c1cc(F)c(Br)cc1F)C1CC1	70022614	HAHAYHHQTAAMGL-SNVBAGLBSA-N	262.097	3.137	0	30	CGAC	
COP(=O)(CC(=O)CCCc1ccccc1)OC	96395013	ZVTZGGAWAWFQOO-UHFFFAOYSA-N	270.265	3.064	0	30	CGAC	
CCOC(=O)c1[nH]c(C)c(C(C)=O)c1-c1ccccc1	165886	WYDRKAPEWVADIY-UHFFFAOYSA-N	271.316	3.369	0	30	CGAC	
Cc1cccc2nc(CCc3ccccc3)c(N)n12	110781392	MKKHVVNRVGGIOJ-UHFFFAOYSA-N	251.333	3.010	0	30	CGAC	
Cc1nc(C(C)C)nc(Cl)c1I	84193983	SUYWXRUXFUAGDC-UHFFFAOYSA-N	296.539	3.166	0	30	CGAC	
O=C1C[C@@H](Sc2cccs2)C(=O)N1c1ccccc1	3153582	QQOKRRFJIZBZCE-LLVKDONJSA-N	289.381	3.172	0	30	CGAC	
CCC[C@@H](N[C@@H](C)CC)C(=O)c1ccc2c(c1)OCO2	2265385102	BKWYAZGGZTXSSF-WCQYABFASA-N	277.364	3.155	0	30	CGAC	
CCCCNC[C@@H]1COc2cc(Cl)cc(OCC)c2O1	604971848	IQAANWNYHMUVGI-GFCCVEGCSA-N	299.798	3.268	0	30	CGAC	
Clc1ccc([C@H]2NN=C3C4CCN(CC4)[C@H]32)cc1Cl	20421359	BCDKGSGJHLYLLS-ZIAGYGMSSA-N	296.201	3.088	0	30	CGAC	
FC(F)(F)CNCc1ccc(C(F)(F)F)cc1	19807474	PDGDETWEALCUJJ-UHFFFAOYSA-N	257.177	3.357	0	30	CGAC	
Cc1cccc(C)c1NC(=S)N1C[C@H](C)O[C@H](C)C1	13658032	OTUFNFFXFHPOJK-BETUJISGSA-N	278.421	3.109	0	30	CGAC	
COC[C@H](C)COCc1ccc(Br)cc1	40435198	RWPUBXVEDLEIPS-JTQLQIEISA-N	273.170	3.248	0	30	CGAC	
CCOC(=O)c1cc(Br)cc(Cl)c1F	166086257	CRNFTSNNQBDACE-UHFFFAOYSA-N	281.508	3.418	0	30	CGAC	
CC[C@H](C)N1C(=O)Nc2cccc3c2[C@H]1C(=O)C=C3C	223591283	QCIOWGPESFVCSQ-ZUZCIYMTSA-N	270.332	3.360	0	30	CGAC	
O=C(Nc1cccc(C(F)(F)F)c1)N1CCSCC1	167090	XQMGHPMVMJUCDN-UHFFFAOYSA-N	290.310	3.286	0	30	CGAC	
CCOC(=O)[C@@H]1CCC[C@H]1N[C@H](C)c1ccccc1	38228631	XFESHQNKLZLTHP-BPLDGKMQSA-N	261.365	3.069	0	30	CGAC	
Cc1cc(-c2ccccc2)nc2oc3c(O)ncnc3c12	4938661	NRBIJKKJEFQBEP-UHFFFAOYSA-N	277.283	3.452	0	30	CGAC	
CCc1nc(Br)sc1Br	72192939	TUEPXXDIMHXVEZ-UHFFFAOYSA-N	270.977	3.231	0	30	CGAC	in-vitro
Cc1cn2cc(-c3ccccc3)cc(C(=O)O)c2n1	607717056	SSAUZRVOEAAPGO-UHFFFAOYSA-N	252.273	3.008	0	30	CGAC	
FC(F)(F)[C@]1(c2ccc(Br)cc2)CCNC1	675072923	PMBVGSNFQOOUGS-SNVBAGLBSA-N	294.114	3.243	0	30	CGAC	
Cc1nc(N)nc(-c2ccc(Br)cc2)c1C	95935447	LGITZPCGDHPVRM-UHFFFAOYSA-N	278.153	3.105	0	30	CGAC	
CSc1c(C)cc(OC(=O)N(C)C(C)=O)cc1C	96330708	KRZWISNAKIMNLL-UHFFFAOYSA-N	267.350	3.002	0	30	CGAC	
CCOc1cc([C@@H]2O[C@H](C)CC(C)(C)O2)ccc1O	5863157	RTAZBUSLAYSJCD-QMTHXVAHSA-N	266.337	3.394	0	30	CGAC	
C[C@@H](Oc1cncc(Cl)n1)c1cccc(F)c1	38526373	AEKVMDSKMIBDKH-MRVPVSSYSA-N	252.676	3.409	0	30	CGAC	
COc1cc(N)c(C(C)=O)cc1OCc1ccccc1	40441627	RPLMHJHGYPHHHH-UHFFFAOYSA-N	271.316	3.059	0	30	CGAC	
CN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3cc21	356393	IMVPLRZGEHZIEM-UHFFFAOYSA-N	283.249	3.194	0	30	CGAC	in-vitro
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)C1CCCCC1	407000145	LQKMRLVWXSBQOL-UONOGXRCSA-N	284.444	3.443	0	30	CGAC	
O=S1(=O)c2ccccc2[C@@H]2c3ccccc3C=C[C@H]21	32236258	IOBYNXXMVSYJMH-CVEARBPZSA-N	268.337	3.001	0	30	CGAC	
CCCC[C@H](NCCC)C(=O)c1ccc2c(c1)OCO2	2265385119	DAULVIHXSNPWIV-ZDUSSCGKSA-N	277.364	3.156	0	30	CGAC	
O=C(c1ccccc1)n1ccc(-c2cccs2)n1	156406	BQNODYQBJLGYJZ-UHFFFAOYSA-N	254.314	3.300	0	30	CGAC	
Oc1cc(C(F)(F)F)nc2c(-c3ccccc3)cnn12	12369632	GUTLEJIKHRLCKL-UHFFFAOYSA-N	279.221	3.121	0	30	CGAC	
FC(F)(F)c1ccc(-c2nnc3ccncc3n2)cc1	26486905	KXYKQBMMHPXHPU-UHFFFAOYSA-N	276.221	3.106	0	30	CGAC	
O[C@@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1	11630802	OQPYADZMFXVVHY-GFCCVEGCSA-N	260.164	3.026	0	30	CGAC	
COc1ccc(Cl)cc1N1C(=O)CC(C)(C)CC1=O	2150122	RKBBQKUNSMORPG-UHFFFAOYSA-N	281.739	3.028	0	30	CGAC	
C[C@@H](CC(O)(c1ccccc1)c1ccccc1)N(C)C	6020407	WJUQNVPPDLPDQX-HNNXBMFYSA-N	269.388	3.263	0	30	CGAC	
COc1ccc([C@H]2C[C@@H](O)c3ccccc3O2)cc1	32170955	NIGRNYYYGGSFAC-GDBMZVCRSA-N	256.301	3.252	0	30	CGAC	
C[C@@H](Cc1ccccc1)NCC[C@H](O)COc1ccccc1	33826694	ARHCKRDCLIPREX-WMZOPIPTSA-N	299.414	3.037	0	30	CGAC	
CC(C)N1C(=O)SCN(c2ccccc2)C1=O	38530138	GOJMUZCNDMODEZ-UHFFFAOYSA-N	250.323	3.148	0	30	CGAC	
CCC[C@H]1CN(c2cccc(C(F)(F)F)c2)CCN1	86123763	OFPBLNVFJAGYQI-LBPRGKRZSA-N	272.314	3.284	0	30	CGAC	in-vitro
CCOC(=O)C=C1C=CC=CN1Cc1ccccc1	2265235832	BKKUQXOEIMAPEU-UHFFFAOYSA-N	255.317	3.019	0	30	CGAC	
COC(=O)c1sccc1OC(=O)c1ccc(Cl)cc1	82362	RCAPMACGMWUVGI-UHFFFAOYSA-N	296.731	3.407	0	30	CGAC	
O=c1onc(-c2cccc(Cl)c2)n1-c1ccccc1	78158	PXJJCSWQPOSXMI-UHFFFAOYSA-N	272.691	3.146	0	30	CGAC	
CCOC(=O)C(C)(C)C1CCN(C(=O)OC(C)(C)C)CC1	260659787	VPSFIXOZGYVJPL-UHFFFAOYSA-N	299.411	3.223	0	30	CGAC	
C[C@@H](N)CN(Cc1ccccc1)Cc1ccccc1	37390871	DHBQPTRGHHYJFB-OAHLLOKOSA-N	254.377	3.036	0	30	CGAC	
CCC[C@@H](N[C@H](C)CC)C(=O)c1ccc2c(c1)OCO2	2265385101	BKWYAZGGZTXSSF-DGCLKSJQSA-N	277.364	3.155	0	30	CGAC	
CC(C)NCC[C@@H](c1ccccc1)c1cc(CO)ccc1O	22060816	CCZYBOXFQXWQIF-KRWDZBQOSA-N	299.414	3.405	0	30	CGAC	in-vitro
CC(=O)N[C@H]1CCOC2(CCC(c3ccccc3)CC2)C1	44137372	SIGOOXAVABKJDB-ADKAHSJRSA-N	287.403	3.398	0	30	CGAC	
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1	100091815	YQYVFVRQLZMJKJ-RZAIGCCYSA-N	271.404	3.326	0	30	CGAC	in-man
Cn1c2ccc(Cl)cc2c(-c2ccccc2)[n+]1[O-]	39198994	XRCMIXAJAHEQRX-UHFFFAOYSA-N	258.708	3.132	0	30	CGAC	
FC(F)(F)c1ccn(-c2nc(-c3ccccc3)ns2)n1	66451	LXCBGVFVAHVDSW-UHFFFAOYSA-N	296.277	3.410	0	30	CGAC	
COc1cc([C@H]2O[C@@H](C)CC(C)(C)O2)ccc1O	6037391	CIOMDFVGRMKKNB-ZANVPECISA-N	252.310	3.003	0	30	CGAC	
O=C1Nc2ccccc2N=C2Nc3ccccc3C=C12	59061384	TWZZFLZRMSJXTC-UHFFFAOYSA-N	261.284	3.178	0	30	CGAC	
Cc1ccc(-n2c(C)nc3sccc3c2=O)cc1	480910	SNROACQQENSEOM-UHFFFAOYSA-N	256.330	3.064	0	30	CGAC	
O=C1C2CCN(CC2)[C@H]1CSc1ccc(Cl)cc1	59602119	YZFHRTZIHJCXEI-ZDUSSCGKSA-N	281.808	3.095	0	30	CGAC	
CC(C)(C)OC(=O)N1CCNC[C@@H]1c1cccc(Cl)c1	95642305	INQASEXYNSUDSX-CYBMUJFWSA-N	296.798	3.221	0	30	CGAC	
O[C@@H](CNCc1ccccc1)c1cccc(Cl)c1	32112276	TZEGKWSSUBLZGT-HNNXBMFYSA-N	261.752	3.163	0	30	CGAC	
CCCc1cc(=O)c2ccc(C(F)(F)F)cc2[nH]1	32099918	GHKSRVYDGRHSPO-UHFFFAOYSA-N	255.239	3.499	0	30	CGAC	
CC(C)(C)c1nc(-c2ccccc2)ncc1C(=O)O	34333230	IYZVVZVPLSBROU-UHFFFAOYSA-N	256.305	3.139	0	30	CGAC	
c1ccc(CCNc2ncnc3ccsc23)cc1	116689	YCMCCSCHSKSFOO-UHFFFAOYSA-N	255.346	3.346	0	30	CGAC	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@@H]1c1ccccc1	6882701	ADTXMICUZGOWDF-CHWSQXEVSA-N	291.347	3.212	0	30	CGAC	
O=C(Nc1ccc2nsnc2c1)Nc1ccccc1F	12340906	JONKSXZLSYBHFQ-UHFFFAOYSA-N	288.307	3.474	0	30	CGAC	
CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21	1032	SXYFFMXPDDGOEK-UHFFFAOYSA-N	293.414	3.438	0	30	CGAC	in-man
COc1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1	110566	AFOXFFCSAGAPEM-UHFFFAOYSA-N	277.270	3.155	0	30	CGAC	
CC1(C)Cc2cccc(C(=O)NCc3cccs3)c2O1	130039	KUZTVHAEESKGTJ-UHFFFAOYSA-N	287.384	3.392	0	30	CGAC	
CC[C@@H](O[C@@H](c1ccccc1)C(F)(F)F)C(=O)O	33605847	FEMGBYBAJXQFNH-ZJUUUORDSA-N	262.227	3.170	0	30	CGAC	
Oc1nc2ccccc2nc1NN=Cc1ccccc1Cl	263631332	AUZFCQHCCRIALU-UHFFFAOYSA-N	298.733	3.435	0	30	CGAC	
Brc1cccc2c1N[C@@H]1CCSC[C@H]21	218723366	MYPABAUNRJCBKV-PSASIEDQSA-N	270.195	3.464	0	30	CGAC	
COC(=O)c1sccc1NC(=O)c1c(F)cccc1F	80430	RAFCDGPDYIUSON-UHFFFAOYSA-N	297.282	3.065	0	30	CGAC	
O=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1	174112	XRFZVQYALJCILC-UHFFFAOYSA-N	297.745	3.076	0	30	CGAC	
CCOP(=O)(Cc1cc(C)c(O)c(OC)c1)OCC	2547805	VINIDERKQYVBHT-UHFFFAOYSA-N	288.280	3.475	0	30	CGAC	
O=C(O)C1=Cc2ccccc2O[C@H]1c1ccccc1	21301203	JBOOGXCLXZNOJC-HNNXBMFYSA-N	252.269	3.288	0	30	CGAC	
CCOC(=O)c1ccccc1-c1nc2ccccc2[nH]1	95936073	KUCYIAVBYYLTCU-UHFFFAOYSA-N	266.300	3.407	0	30	CGAC	
CC1=C(Br)CN(C(=O)OC(C)(C)C)CC1	307112406	PNJNXTCCWTXQLY-UHFFFAOYSA-N	276.174	3.296	0	30	CGAC	
COC(=O)C[C@H](C)[C@H](C)CC[C@@H](C)[C@H](C)CC(=O)OC	32217280	IZNQFLNNTQVCGO-SYQHCUMBSA-N	286.412	3.437	0	30	CGAC	
O=C(/C=C/c1cccs1)NCCc1ccccc1	73903	RQZQAZNCBRCIKW-CMDGGOBGSA-N	257.358	3.120	0	30	CGAC	
CCc1cc(CCc2nc3ccccc3o2)c(=O)[nH]c1C	5218	MHUVLRNBDLFMHQ-UHFFFAOYSA-N	282.343	3.172	0	30	CGAC	investigational
CCOc1ccccc1-c1csc2nc(C(=O)O)cn12	3748992	SBDRTPJBSODCAP-UHFFFAOYSA-N	288.328	3.160	0	30	CGAC	
CCc1c(C(=O)O)cnn1-c1cccc(C(F)(F)F)c1	20082268	LRHNIXYVLLOGBN-UHFFFAOYSA-N	284.237	3.152	0	30	CGAC	in-vitro
N[C@@H](CCc1ccc2c(c1)OCCO2)c1ccc(F)cc1	2000130	XMVQCGIVGFGPJC-HNNXBMFYSA-N	287.334	3.230	0	30	CGAC	
O=S1(=O)C[C@@H](Sc2ccccc2)c2ccccc21	169902	CJESFSPZKFOYSZ-CYBMUJFWSA-N	276.382	3.307	0	30	CGAC	
COc1ccc(CCC(C)(C)CC(=O)O)c(OC)c1	5380161	RTCCMPUFLZDHOF-UHFFFAOYSA-N	266.337	3.137	0	30	CGAC	
CN(C)C=C(C#N)c1nc(-c2ccccc2)cs1	8781817	YLCUKKLFBRFECO-UHFFFAOYSA-N	255.346	3.236	0	30	CGAC	
O=C(NCc1csc(-c2cccs2)n1)C1CCC1	131592	BDRZSNNCYGMGSZ-UHFFFAOYSA-N	278.402	3.288	0	30	CGAC	
OC[C@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccc(F)cc1	38854288	AELJBFRPEBTCSA-IEBWSBKVSA-N	299.389	3.424	0	30	CGAC	
COc1cc2c(cc1O)C(c1ccccc1)=CCO2	14589732	WZIKSEWGSSYQHA-UHFFFAOYSA-N	254.285	3.225	0	30	CGAC	biogenic,in-vitro
O=C(Oc1ccccc1)c1ccc2c(c1O)CCCC2	38643289	ILYUJAPQYVAEIX-UHFFFAOYSA-N	268.312	3.490	0	30	CGAC	
CSC[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C#N)C1	256418954	GZIXEANONFXIBU-DIOULYMOSA-N	297.427	3.342	0	30	CGAC	in-vitro
COc1cccc([C@]2(O)CCSc3ccccc32)c1	119597	IXMYJCAYTVLKIS-MRXNPFEDSA-N	272.369	3.427	0	30	CGAC	
Clc1ccc([C@@H]2NN=C3C4CCN(CC4)[C@@H]32)cc1Cl	20421361	BCDKGSGJHLYLLS-KBPBESRZSA-N	296.201	3.088	0	30	CGAC	
O[C@H](c1cccnc1)c1cccc(C(F)(F)F)c1	34445906	WHMOFSLPOYNDOR-LBPRGKRZSA-N	253.223	3.182	0	30	CGAC	
COc1ccc([C@H](N)CCc2ccc3c(c2)OCCO3)cc1	2000127	CNCCAOFHIVOLKW-MRXNPFEDSA-N	299.370	3.099	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1C1(C(=O)O)CCC1	1535971659	BPDYUQBRUCSXHV-NSHDSACASA-N	283.368	3.031	0	30	CGAC	
Cc1cc(C(=O)O)nn1-c1c(Cl)cccc1Cl	206757281	HFXDHUAOWPEZTJ-UHFFFAOYSA-N	271.103	3.186	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](Sc2ccncc2)C1	40442754	YWMFKJMBBJWVDB-LBPRGKRZSA-N	280.393	3.183	0	30	CGAC	
CCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N	95616814	SMFWQOQBCWAPNA-UHFFFAOYSA-N	287.203	3.143	0	30	CGAC	
CCOC(=O)c1ccc(OC(F)(F)F)c(Cl)c1	21304768	SBVMMTNIRDZESF-UHFFFAOYSA-N	268.618	3.415	0	30	CGAC	
O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1	2265239493	ZOGREMKOYIRRJL-UHFFFAOYSA-N	285.274	3.206	0	30	CGAC	
CCc1cccc(C)c1N1C(=O)CC(C)(C)CC1=O	2148265	ILICEQVCFVNWKX-UHFFFAOYSA-N	259.349	3.237	0	30	CGAC	
Clc1ccc([C@H]2NN=C3C4CCN(CC4)[C@@H]32)cc1Cl	20421362	BCDKGSGJHLYLLS-KGLIPLIRSA-N	296.201	3.088	0	30	CGAC	
CC(C)(C)OC(=O)N1c2ccccc2[C@@H](N)C1(C)C	536950112	LRWFUEPFVBCDSV-GFCCVEGCSA-N	262.353	3.220	0	30	CGAC	
O=c1oc(-c2c(F)cccc2F)nc2cccc(F)c12	166935	CRNDANIDDGLCIV-UHFFFAOYSA-N	277.201	3.272	0	30	CGAC	
O=C(Nc1ccc(Cl)cc1)c1cc(F)ccc1O	6535914	YDFWGGXKWPTFQD-UHFFFAOYSA-N	265.671	3.437	0	30	CGAC	
CC(C)(C)OC(=O)Nc1ccc([S@](C)(=N)=O)cc1	202639046	HCRWLMDDRIMPLO-GOSISDBHSA-N	270.354	3.069	0	30	CGAC	
Nc1ccc(Cl)nc1C(=O)c1ccccc1Cl	33506667	NNFIJXMWXSQTSA-UHFFFAOYSA-N	267.115	3.202	0	30	CGAC	
COc1ccc([C@@H]2c3ccsc3CCN2C(C)=O)cc1	107373	QWAOUGAELOLLAV-MRXNPFEDSA-N	287.384	3.251	0	30	CGAC	
COC(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1	6069977	FQCQJBVYSORVEW-UHFFFAOYSA-N	250.338	3.104	0	30	CGAC	
CO[C@H](C(=O)O)c1ccc(SC(F)(F)F)cc1	147856272	HSPIJBVOIUHZIK-QMMMGPOBSA-N	266.240	3.071	0	30	CGAC	
CCOc1nn2c(-c3ccccc3)nnc2c2ccccc12	33891542	YCVCJAVLEBGWBT-UHFFFAOYSA-N	290.326	3.343	0	30	CGAC	
CCO[C@@H]1c2ccccc2C(=O)N(C)c2ccccc21	265	BLGFGFHRMMDRPC-MRXNPFEDSA-N	267.328	3.403	0	30	CGAC	in-man
COc1ccc(Br)cc1[S@](=N)(=O)C1CC1	695048720	JYMLABKLXLVKJF-OAHLLOKOSA-N	290.182	3.026	0	30	CGAC	
COc1cc2c(cc1OC)[C@@H](C1CCCCC1)NCC2	11598985	WCIGAVRPVAPXAG-QGZVFWFLSA-N	275.392	3.471	0	30	CGAC	
N[C@H](Cc1ccccn1)c1ccc(Br)cc1	20429175	MGPBYHWAPBRAHN-CYBMUJFWSA-N	277.165	3.087	0	30	CGAC	in-vitro
C[C@H]1C[C@@H](NCCCNC(=O)OC(C)(C)C)CC[C@H]1C	135305788	XCIRHOITTUMSKX-RDBSUJKOSA-N	284.444	3.316	0	30	CGAC	
FC(F)(F)c1ccc(Br)c2c1OCCO2	2265384751	UECSBGIWICLDCD-UHFFFAOYSA-N	283.043	3.239	0	30	CGAC	
CCOP(=O)(OCC)[C@H]1OC(=O)c2ccccc21	34334281	WIXKRKWSXDVKIX-GFCCVEGCSA-N	270.221	3.122	0	30	CGAC	
CN(C(=O)c1ccc2nccnc2c1)C1CCCCC1	155774	FWMYHNZVRANXGP-UHFFFAOYSA-N	269.348	3.035	0	30	CGAC	
C[C@@H](c1ccccc1)c1ccccc1OP(=O)(O)O	38647837	FYMUMQJGVYLCJF-NSHDSACASA-N	278.244	3.310	0	30	CGAC	
COC(=O)c1c(C)cc(Cl)cc1Br	575709612	FNZYAVCQRFYUEO-UHFFFAOYSA-N	263.518	3.198	0	30	CGAC	
Clc1ccc(-n2cc(Cl)nn2)c(Br)c1	144900102	AMYQYJADPCROFX-UHFFFAOYSA-N	292.951	3.337	0	30	CGAC	
CC(C)[S@@](=N)(=O)c1ccc(Br)cc1	695038969	SKICSVQPNDZDTI-CYBMUJFWSA-N	262.172	3.263	0	30	CGAC	
COC(=O)c1ccccc1N[C@H](O)C[C@@H](C)c1ccccc1	96327743	AEARHBYNCLPVFQ-CXAGYDPISA-N	299.370	3.397	0	30	CGAC	
FC1(F)CCNCc2ccc(Br)cc21	220960988	URNCIYNXMZPRKW-UHFFFAOYSA-N	262.097	3.034	0	30	CGAC	
O=C(O)c1ccc(OCc2c(F)ccc(F)c2F)cc1	2265384869	ALKQOSKBZDUHHK-UHFFFAOYSA-N	282.217	3.381	0	30	CGAC	
CC[C@H](C)C1(C(=O)NC(C)(C)CO)CCCCCC1	5924605	CFPRLPOHLDRYIP-ZDUSSCGKSA-N	269.429	3.260	0	30	CGAC	
Cc1ccc(F)cc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O	13468623	SXKBVWAZELLUNF-BIMULSAOSA-N	275.323	3.060	0	30	CGAC	
C[C@@H](NCCC(=O)c1cccs1)[C@@H](O)c1ccccc1	13903619	AHEXNKSUZZHMMJ-MLGOLLRUSA-N	289.400	3.033	0	30	CGAC	
C[C@]12CCN[C@@H]1N(Cc1ccccc1)c1ccccc12	307285461	MHQWADSYSSIDDR-QZTJIDSGSA-N	264.372	3.284	0	30	CGAC	
Oc1nc([C@H]2CCCN2)nc2c1oc1ccc(Cl)cc12	299853377	JJWLXRKVUJDJKG-SECBINFHSA-N	289.722	3.160	0	30	CGAC	in-man
COC(=O)c1ccc(-c2cc(C)ccc2C(=O)OC)cc1	6070716	WYSSHTHBSQSSNM-UHFFFAOYSA-N	284.311	3.235	0	30	CGAC	
COc1cc(C=Cc2ccc(N)cc2)cc(OC)c1	2264344096	LGVZJSLFOMGJOS-UHFFFAOYSA-N	255.317	3.456	0	30	CGAC	
O=C(COC(=O)c1ccccc1Cl)c1ccccc1	72737	PJDHJMFVDKHUJD-UHFFFAOYSA-N	274.703	3.380	0	30	CGAC	
CC(C)(C(=O)O)c1ccc(-n2cc3ccccc3n2)cc1	33884614	QMPDHRCWFVSVRW-UHFFFAOYSA-N	280.327	3.388	0	30	CGAC	
O=C(Nc1ccc(Cl)cc1)c1ccc2nonc2c1	170997	HJJINFYHPMYADV-UHFFFAOYSA-N	273.679	3.129	0	30	CGAC	
FC(F)(F)c1ccccc1NC(=S)N1CCCC1	13658590	WLPKGSZZSZBCMM-UHFFFAOYSA-N	274.311	3.498	0	30	CGAC	
Cc1ccc(C(C)(C)C(=O)O)cc1Br	71577832	PXGFESPELRAEEL-UHFFFAOYSA-N	257.127	3.120	0	30	CGAC	
O=C(Cl)CCc1ccc(Br)cc1F	218679080	BLPTXOJOTJJSMY-UHFFFAOYSA-N	265.509	3.286	0	30	CGAC	
COc1cc(C=C2C(=O)Nc3ccccc32)cc(C)c1O	2265269904	GGYAMVBEDYKCLT-UHFFFAOYSA-N	281.311	3.202	0	30	CGAC	
COc1ccccc1C1(O)CCN(Cc2ccccc2)CC1	86089	ASYCIZHUIHSFIU-UHFFFAOYSA-N	297.398	3.179	0	30	CGAC	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCCCC1	66474	XXJJTZPLEATWCO-UHFFFAOYSA-N	272.270	3.035	0	30	CGAC	
COc1ccccc1NS(=O)(=O)C=Cc1ccccc1	6675046	ZMHKALCGSUOKEO-UHFFFAOYSA-N	289.356	3.108	0	30	CGAC	
CC1=C(O)C(=O)O[C@@H]1c1c(Cl)cccc1Cl	20421192	CGAQCWBDRHQLJB-JTQLQIEISA-N	259.088	3.423	0	30	CGAC	
Cc1ccccc1[C@H](OCCN(C)C)c1ccc(O)cc1	3627893	HKMMNJKPPYCQOH-GOSISDBHSA-N	285.387	3.368	0	30	CGAC	
CC(=O)Nc1cc(C(C)C)c(OCCN(C)C)cc1C	196593071	LOSUCNNGRYINOE-UHFFFAOYSA-N	278.396	3.017	0	30	CGAC	
COc1ccc(-c2cc(C(=O)O)c3nc(C)cn3c2)cc1	607717064	VMTYAVXPFIKWMI-UHFFFAOYSA-N	282.299	3.017	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@@H]1c1ccc(F)cc1	141328284	OMSWQGZGBDLYDI-ZIAGYGMSSA-N	295.354	3.259	0	30	CGAC	
C[C@@H](N)c1ccc(Br)cc1Br	41640568	JQULRPNELBTLIO-RXMQYKEDSA-N	278.975	3.231	0	30	CGAC	
C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CC[C@H]2O)C[C@@H](O)CC4	306121554	IBHQSODTBQCZDA-UIAIQNDTSA-N	276.420	3.425	0	30	CGAC	in-vitro
Cc1nn(-c2ccc(C(C)(C)C)cc2)c(=O)c2noc(C)c12	119514	PQBPHDKDJRIBAM-UHFFFAOYSA-N	297.358	3.288	0	30	CGAC	
Cc1cc([C@H](C[C@@H](C)N)c2ccc(O)cc2)ccc1O	2019408	QQXUACLYCIWJIU-MLGOLLRUSA-N	271.360	3.275	0	30	CGAC	
Cc1ccc2c(c1C)NC(=O)CC(c1ccccc1O)=N2	100237390	FCXQLOZOVDMZHS-UHFFFAOYSA-N	280.327	3.472	0	30	CGAC	
Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@]2(C)O)cc1	38921164	PMUWWDBIGFMHAW-SJORKVTESA-N	268.312	3.062	0	30	CGAC	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]2C1	100207596	PSBZUXPVUMEWCH-VXGBXAGGSA-N	291.297	3.201	0	30	CGAC	
O=C(Nc1ccsc1)Nc1ccc2nsnc2c1	12340890	VDBJLJZBLGFEFR-UHFFFAOYSA-N	276.346	3.397	0	30	CGAC	
Ic1ccc(-c2ccccn2)cc1	146378198	QQWFVLFMJHNSNI-UHFFFAOYSA-N	281.096	3.353	0	30	CGAC	
CCc1cc(F)c(I)c(F)c1	1249933142	IEPNPLBDMBVQJA-UHFFFAOYSA-N	268.044	3.132	0	30	CGAC	
CCC[C@H](N[C@@H](C)CC)C(=O)c1ccc2c(c1)OCO2	2265385099	BKWYAZGGZTXSSF-AAEUAGOBSA-N	277.364	3.155	0	30	CGAC	
CC(C)(C)OC(=O)NCCc1ncc(Cl)cc1Cl	118107926	SGLNDIBTHODPSM-UHFFFAOYSA-N	291.178	3.456	0	30	CGAC	
COP(=O)(Cc1cc2ccccc2cn1)OC	642881815	JKHUODCGMGBLSX-UHFFFAOYSA-N	251.222	3.221	0	30	CGAC	
Cc1ccc(Cc2cc(-c3ccc(F)cc3)n[nH]c2=O)cc1	13657766	CPJXPVRFHXLPJV-UHFFFAOYSA-N	294.329	3.475	0	30	CGAC	
CCOC(=O)[C@@H](C)c1ccc2c(c1)Cc1cccnc1O2	21984136	NIAIDINVKZAMSL-NSHDSACASA-N	283.327	3.445	0	30	CGAC	
COC(=O)c1cccc(-c2cccc(Br)n2)c1	95616827	GTOADGBFVMASJE-UHFFFAOYSA-N	292.132	3.298	0	30	CGAC	
O=C(Cc1ccccc1Br)c1ccoc1	69630652	CBPMLVWEFRLBHE-UHFFFAOYSA-N	265.106	3.468	0	30	CGAC	
Clc1ccc2c(n1)CN(Cc1ccccc1)CC2	258143288	ZJPIURPZEMYVIH-UHFFFAOYSA-N	258.752	3.293	0	30	CGAC	
O=C(Oc1ccccc1C(=O)O)C(Cl)=C(Cl)Cl	33852776	YDBGLAWPVCIXEA-UHFFFAOYSA-N	295.505	3.176	0	30	CGAC	
COc1cc([C@H]2Nc3ccccc3O2)cc(OC)c1OC	144663	KFYZVOPVUIDQFV-INIZCTEOSA-N	287.315	3.216	0	30	CGAC	
Cc1ccc2[nH]c(=S)n(-c3ccccc3F)c(=O)c2c1	98470	QQUODNFMHKXAMY-UHFFFAOYSA-N	286.331	3.496	0	30	CGAC	
C[C@H](COC(=O)c1ccccc1O)c1ccccc1	33637315	SYBHSJVPHKONAA-GFCCVEGCSA-N	256.301	3.353	0	30	CGAC	
Nc1ccc(-c2ccc(C(=O)O)o2)c2ccccc12	90686502	MPJMCCVUXGBQDQ-UHFFFAOYSA-N	253.257	3.380	0	30	CGAC	
CC(=O)NCCSc1cc(C)c(Cl)cc1C	4300373	KPIAPGBLRNCQMH-UHFFFAOYSA-N	257.786	3.185	0	30	CGAC	
C=CC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1	5192893	MSMAPCFQRXQMRL-QGZVFWFLSA-N	266.296	3.340	0	30	CGAC	
N=C1SCC(=O)N1c1ccc(Cl)cc1Cl	4382694	BALYKXHLLTWGNL-UHFFFAOYSA-N	261.133	3.008	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC([C@H]2CCC[C@@H]2C(=O)O)CC1	1535647636	WSKHOHYWEYQKLM-OLZOCXBDSA-N	297.395	3.134	0	30	CGAC	
CCN(CC)CCCNCc1ccc(Cl)cc1	2933158	FTIYRWFCGLICAC-UHFFFAOYSA-N	254.805	3.162	0	30	CGAC	in-vitro
O[C@@H]1c2ccccc2O[C@]2(N3CCCC3)CCCC[C@@H]12	17125954	JLHMLQKTHCZJSS-USXIJHARSA-N	273.376	3.095	0	30	CGAC	
CC(=O)C(=CN(C)C)Sc1ccc(Cl)cc1	123265	SGYJFBFGCLHJJI-UHFFFAOYSA-N	255.770	3.424	0	30	CGAC	
Cc1ccc([C@@H](O)[C@H](C)NCCCc2ccccc2)cc1O	3649787	AUTKZDGLQYYXLZ-KXBFYZLASA-N	299.414	3.345	0	30	CGAC	in-man
CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	33884202	HEZLHSNBFOCKCQ-DJSGYFEHSA-N	286.444	3.491	0	30	CGAC	in-vitro
COC(=O)c1cc(Br)cc2[nH]c(C)cc12	96320685	BXJBMTGBOOVDNJ-UHFFFAOYSA-N	268.110	3.025	0	30	CGAC	in-vitro
CC1(C)C(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)[C@@H]21	334163832	LGGQTDSTIKJAFO-KGLIPLIRSA-N	287.359	3.013	0	30	CGAC	
O=C(NC(=O)Nc1ccccc1)Nc1ccccc1	64540280	QCEAZVJAZBUHIY-UHFFFAOYSA-N	255.277	3.040	0	30	CGAC	
COc1ccc2c(c1)O[C@@H](c1ccccc1)C([N+](=O)[O-])=C2	21304638	DZSCQMGEHPHXJK-INIZCTEOSA-N	283.283	3.447	0	30	CGAC	
c1cncc(-c2cc3ncccc3n2C2CCNCC2)c1	607717033	BZJFLDJHTZNBFG-UHFFFAOYSA-N	278.359	3.023	0	30	CGAC	
Fc1ccc(-c2cn3cc(Br)cnc3n2)cc1	39325740	DCJOLGXJMBTJEY-UHFFFAOYSA-N	292.111	3.298	0	30	CGAC	
O=C1c2ccccc2CC[C@H]1CCN1CCCCC1	2012220	OLYOMTHVPHBVSF-HNNXBMFYSA-N	257.377	3.308	0	30	CGAC	
O=C1CCC2(CC2)c2cc(Br)ccc21	757186269	GUNBIACCNBTVAT-UHFFFAOYSA-N	251.123	3.457	0	30	CGAC	
Cc1ccc(F)cc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O	17836400	SXKBVWAZELLUNF-WQAKAFBOSA-N	275.323	3.060	0	30	CGAC	
O=C(Nc1ccccc1)Oc1cccc(N2CCOCC2)c1	141147	VYERPEAMEZHYOQ-UHFFFAOYSA-N	298.342	3.134	0	30	CGAC	
FC(F)(F)c1ccn2cc(Br)nc2c1	96948471	PGHZOGFCJJQHBZ-UHFFFAOYSA-N	265.032	3.116	0	30	CGAC	
CCCCc1cc(C)c2ncc(C(=O)O)c(O)c2c1	8647757	LMNARRUPYRHBEY-UHFFFAOYSA-N	259.305	3.290	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cccc([S@](C)(=N)=O)c1	1535647619	WDPYTMWKQISPPK-GOSISDBHSA-N	270.354	3.069	0	30	CGAC	
CC[C@H](O[C@H](c1ccccc1)C(F)(F)F)C(=O)O	33605853	FEMGBYBAJXQFNH-VHSXEESVSA-N	262.227	3.170	0	30	CGAC	
O=C(NC=Cc1ccco1)NCc1ccc(Cl)cc1	2265279264	YHDGWXGKUXKTDD-UHFFFAOYSA-N	276.723	3.403	0	30	CGAC	
Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1	13469638	FAXKXHAKIRWLES-UHFFFAOYSA-N	285.130	3.486	0	30	CGAC	
Cc1nc(-c2ccccn2)nc(N2CCCCC2)c1Cl	35606135	AYPCKHWFPRCUBA-UHFFFAOYSA-N	288.782	3.491	0	30	CGAC	
CC(=O)c1cc(Br)cc(Cl)c1F	75844355	GYFNTTMXEQMKTG-UHFFFAOYSA-N	251.482	3.444	0	30	CGAC	
Cc1ccc(Cn2cccc(C(F)(F)F)c2=O)cc1	126950	SKSXYZDPKQDAAB-UHFFFAOYSA-N	267.250	3.224	0	30	CGAC	
CCOC(=O)c1cc(-c2ccc(Cl)s2)nn1C(C)=O	124049	YGOWINPNDIPBDT-UHFFFAOYSA-N	298.751	3.102	0	30	CGAC	
COc1cc2c(cc1OC)/C(=C\c1cccs1)C(=O)N2	33365195	IHEXSZIYDFAGOP-IZZDOVSWSA-N	287.340	3.258	0	30	CGAC	
CCCSc1ncccc1C(=O)Nc1cc(C)no1	4334896	YYRRAXDYMWTDLR-UHFFFAOYSA-N	277.349	3.132	0	30	CGAC	
O=c1[nH]c2cc(Cl)ccc2n1Cc1ccccc1	34184086	RREALGGATNQDNZ-UHFFFAOYSA-N	258.708	3.031	0	30	CGAC	
O=C1CSCN1Cc1c(Cl)cccc1Cl	74359	BBDYYFQWESZURD-UHFFFAOYSA-N	262.161	3.026	0	30	CGAC	
C1CCN(C[C@@H]2CC[C@H](CN3CCCCC3)S2)CC1	33895461	MHRFXGZRITXVEY-IYBDPMFKSA-N	282.497	3.222	0	30	CGAC	
CCOC(=O)c1csc(COc2ccc(F)c(F)c2)n1	328440077	ZMTQBYCTQAGGFC-UHFFFAOYSA-N	299.298	3.177	0	30	CGAC	
COc1cccc2ccc(-c3ccc(O)cc3O)nc12	1081287948	XPCQATPCDYYTDI-UHFFFAOYSA-N	267.284	3.322	0	30	CGAC	
COC(=O)c1cccc2[nH]c(-c3ccccc3)c(N)c12	1082545759	DQPJEWJUMBEVAA-UHFFFAOYSA-N	266.300	3.204	0	30	CGAC	
COc1ccc(Cl)cc1NC(=O)Nc1cn(C)nc1C	147669	YZVGFGPJLQKRCI-UHFFFAOYSA-N	294.742	3.035	0	30	CGAC	
c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1	53006914	JLZIBIQTDGMAFZ-UHFFFAOYSA-N	291.398	3.490	0	30	CGAC	in-vivo
COC(=O)c1c(NC(=O)c2ccc(C)cc2)csc1C	82672	QESSUXRKIAMOIU-UHFFFAOYSA-N	289.356	3.404	0	30	CGAC	
Cc1cccc(Cl)c1NC(=S)N1C[C@H](C)O[C@H](C)C1	18154585	FFYNMZLDGVSHED-PHIMTYICSA-N	298.839	3.454	0	30	CGAC	
CN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(Cl)cc1	27561707	VATXTTIUXCECJO-HUUCEWRRSA-N	294.826	3.285	0	30	CGAC	
O=C1c2cc(OCc3ccccc3)ccc2OC12CC2	39285415	XGVMWRUQPYSERW-UHFFFAOYSA-N	266.296	3.373	0	30	CGAC	
CCN(CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C	1846416	MLHBDHJHNDJBLI-INIZCTEOSA-N	292.423	3.182	0	30	CGAC	in-man
CCOC(=O)c1ccn2ccc(C(F)(F)F)cc12	953019298	ZQFDYVXTSLNUFK-UHFFFAOYSA-N	257.211	3.135	0	30	CGAC	
Cc1cc(COC(=O)Nc2ccc(Cl)cc2)no1	118804	GZEHESTWXCEPDB-UHFFFAOYSA-N	266.684	3.385	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC(CCCCCN)CC1	238149827	LKNQAGJPISJFAW-UHFFFAOYSA-N	270.417	3.153	0	30	CGAC	
C[C@H]1[C@H](CC2=Nc3ccccc3C2=O)CCCN1C	138969005	UGIJSHKVVAZQDJ-RYUDHWBXSA-N	256.349	3.076	0	30	CGAC	
Cc1nc2c(Cl)cc(Cl)cc2c(C(=O)O)c1O	238790616	VRKXOODPQPOVSI-UHFFFAOYSA-N	272.087	3.254	0	30	CGAC	
COc1ccc2[nH]c(C(=O)NCc3ccccc3)cc2c1	114605	IRMIXAXYBMZVRK-UHFFFAOYSA-N	280.327	3.107	0	30	CGAC	
CC(C1=N[C@H](C(C)(C)C)CO1)C1=N[C@H](C(C)(C)C)CO1	390822524	BRSHHWHYCIYREP-RYUDHWBXSA-N	280.412	3.309	0	30	CGAC	
CN1CN=C(SCc2ccc(Cl)cc2Cl)NC1	144705	FBJUAHWGLBFCPM-UHFFFAOYSA-N	290.219	3.033	0	30	CGAC	
CC1(C)[C@H](C(=O)O)[C@H]1c1cccc(Br)c1	57964970	NPAFRRDHWNAPHC-ZJUUUORDSA-N	269.138	3.273	0	30	CGAC	
Cc1cc(C(=O)Oc2cc(C)c(Cl)c(C)c2)no1	122276	BECQXEUZTBXMSE-UHFFFAOYSA-N	265.696	3.472	0	30	CGAC	
Cc1cc(C)c(C[C@@H](C(=O)O)C(F)(F)F)c(C)c1	83255366	VQOXLVKBGAJOGT-NSHDSACASA-N	260.255	3.417	0	30	CGAC	
O=C(O)/C=C/C(=O)Nc1ccc(C2CCCCC2)cc1	100152	GOBXBQHFWNAXEM-ZHACJKMWSA-N	273.332	3.314	0	30	CGAC	
Brc1ccc2c(c1)CC[C@@H]2NC1CC1	40226026	JWELFELQBJIIID-LBPRGKRZSA-N	252.155	3.188	0	30	CGAC	
CCCC(CCC)NC[C@H](C)OC(=O)c1ccc(N)cc1	1855312	MCSFKWJOXYUHRW-ZDUSSCGKSA-N	292.423	3.373	0	30	CGAC	
C[S@@](=O)(=NC(=O)Nc1ccccc1)c1cccs1	100216970	WMUZPNSLNPKOFK-SFHVURJKSA-N	280.374	3.437	0	30	CGAC	
Sc1nnc(-c2ccccc2)nc1Cc1ccccc1	96347117	IZDKIHGPPQUBBV-UHFFFAOYSA-N	279.368	3.418	0	30	CGAC	
CC1(C)CNC[C@H]1c1ccc(Br)cc1	215124393	YMDHIJBUTRVQTE-NSHDSACASA-N	254.171	3.162	0	30	CGAC	
CC(C)N(C(=O)Nc1ccccc1)C(=O)NC(C)(C)C	38530139	FQHIZMIZGHBDPA-UHFFFAOYSA-N	277.368	3.437	0	30	CGAC	
Cc1ccc(C2=NO[C@H](CNC(=O)OC(C)(C)C)C2)cc1	238853597	KJEIJCDBSPYUNM-ZDUSSCGKSA-N	290.363	3.013	0	30	CGAC	
O=Cc1ccc(Br)c(C(F)(F)F)c1F	575688656	XMKOBUURQZPYJB-UHFFFAOYSA-N	271.007	3.420	0	30	CGAC	
C[C@H](CC(=O)O)CC(=O)Nc1ccccc1C(C)(C)C	1046342	AVWCTFLTCIQAJO-NSHDSACASA-N	277.364	3.424	0	30	CGAC	
c1ccc(CN2CCNCC[C@@H]2c2ccccc2)cc1	90751653	AABNTADXCUOWBH-GOSISDBHSA-N	266.388	3.223	0	30	CGAC	
Cc1nccc(-c2c(-c3ccccc3)noc2C)n1	124064	ZZHUCRHGGAVXGD-UHFFFAOYSA-N	251.289	3.415	0	30	CGAC	
S=C(SC(=S)N1CCCCC1)N1CCCCC1	1845753	PFOWLPUJPOQMAL-UHFFFAOYSA-N	288.507	3.261	0	30	CGAC	
C[C@@]12CCN[C@@H]1N(Cc1ccccc1)c1ccccc12	307285460	MHQWADSYSSIDDR-MSOLQXFVSA-N	264.372	3.284	0	30	CGAC	
C=CCOC(=O)[C@H](C)OC(=O)CCCCCCCC	105439922	VJIYXBXUNDJVAL-ZDUSSCGKSA-N	270.369	3.398	0	30	CGAC	
Nc1cnccc1N1CCC(c2ccccc2)CC1	3634621	LZFOYCALPNQKJD-UHFFFAOYSA-N	253.349	3.048	0	30	CGAC	
CC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1	100061869	ZEKAAWJZEXBEMX-NVXWUHKLSA-N	265.312	3.367	0	30	CGAC	
CC(C)CCCCCCCOCCCNCCCN	5758300	LMVFSACRPDMFSQ-UHFFFAOYSA-N	272.477	3.328	0	30	CGAC	
Nc1ccc(NC(=O)c2ccncc2)c2ccccc12	2524964	MYYRXFKZZADNBL-UHFFFAOYSA-N	263.300	3.069	0	30	CGAC	
CC(=O)c1sc2sc(C(=O)O)c(C)c2c1C	125667	WQTOAVXQZHQLKT-UHFFFAOYSA-N	254.332	3.480	0	30	CGAC	
CN(Cc1ccccc1)c1cc(Cl)nc(Cl)n1	91352106	MUWAVKINMMMWLP-UHFFFAOYSA-N	268.147	3.420	0	30	CGAC	
O=C(O)CCC(c1ccc(O)cc1)c1ccc(O)cc1	59078009	IRVDAOXNUVQFRN-UHFFFAOYSA-N	272.300	3.095	0	30	CGAC	
CC(C)(C)OC(=O)NCc1ccc2ncsc2c1	1911936389	LYUTUSMIPZZPHN-UHFFFAOYSA-N	264.350	3.321	0	30	CGAC	
C[C@@H]1CN(Cc2ccccc2)C[C@@]12CCC[C@H]2C(=O)O	307540210	VSBIDMFOATWJGI-KMFMINBZSA-N	273.376	3.009	0	30	CGAC	
Cc1cncn1Cc1ccc2cc(C(=O)O)ccc2c1	31416506	BSXNZCVPOLXJQB-UHFFFAOYSA-N	266.300	3.091	0	30	CGAC	
c1ccc(CN2CCC3(C2)SCCS3)cc1	15042636	OMWKGGYQUXZXEM-UHFFFAOYSA-N	251.420	3.069	0	30	CGAC	
Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1C	1025912	NKVROUVTKTWWAE-UHFFFAOYSA-N	277.327	3.499	0	30	CGAC	
FCC(F)(F)Oc1cccc(Br)c1	225894149	SPXNKQURLQAHFX-UHFFFAOYSA-N	255.033	3.390	0	30	CGAC	
O[C@@H]1C(=Cc2ccccc2C(F)(F)F)N2CCC1CC2	2265269893	CIEXTPNCVAHLEU-AWEZNQCLSA-N	283.293	3.133	0	30	CGAC	
Cc1ncn2cc(-c3ccc(Cl)cc3Cl)[nH]c(=O)c12	13657865	ANHPAYQMAQGGCL-UHFFFAOYSA-N	294.141	3.305	0	30	CGAC	
CCOC(=O)C(F)(F)c1csc(C(F)(F)F)c1	703521795	CQTUJPVZJPUBSP-UHFFFAOYSA-N	274.210	3.422	0	30	CGAC	
CC1=CC(C)=N/C1=C\c1ccc(CCC(=O)O)n1B(F)F	2265328734	CUKZPFLXEJKRSE-JYRVWZFOSA-N	292.094	3.039	0	30	CGAC	
O=C1CCC(=O)N1c1ccc(C2CCCCC2)cc1	100251	RDLLPBRQEPBOPY-UHFFFAOYSA-N	257.333	3.388	0	30	CGAC	
C/C=C/[C@H]1C(=O)N(/C=C/C)C(=O)C1(/C=C/C)/C=C/C	223731565	ZTJGDLVYXVZGIS-SCYQNCAKSA-N	259.349	3.220	0	30	CGAC	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C	4217177	GVDMJXQHPUYPHP-FYQPLNBISA-N	294.394	3.333	0	30	CGAC	in-man
CC1SCC(NC(=O)c2ccc(Cl)cc2)CS1	141720	IXUYDCUEVSCTTL-UHFFFAOYSA-N	287.837	3.264	0	30	CGAC	
Cc1ccc(Cn2nc(C(=O)O)c3ccccc32)c(C)c1	2246	WHWIXTDKNBCRAS-UHFFFAOYSA-N	280.327	3.400	0	30	CGAC	in-man
Cc1cc(C)cc(NC(=O)NC[C@H](O)c2ccccc2)c1	152405	TWPYEGIQMNHJMQ-INIZCTEOSA-N	284.359	3.159	0	30	CGAC	
O=C(O)c1csc2cc(-c3ccncc3)cnc12	37593654	XRHOZDVYTVKCOW-UHFFFAOYSA-N	256.286	3.057	0	30	CGAC	
OC1(c2cccc(F)c2)CCN(Cc2ccccc2)CC1	39953771	OUJFBZZSMDBZCQ-UHFFFAOYSA-N	285.362	3.309	0	30	CGAC	
O=C(OCCOC(=O)C1CCCCC1)C1CCCCC1	31331421	WMSCACAHJOJUQN-UHFFFAOYSA-N	282.380	3.233	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1	34458873	SBGQSARUIHMFDY-NEPJUHHUSA-N	251.301	3.206	0	30	CGAC	
O=c1[nH]nc(SCc2ccccc2)n1[C@H]1C[C@H]2C=C[C@H]1C2	100372725	KNUNIVTUWYFMBW-IHRRRGAJSA-N	299.399	3.001	0	30	CGAC	
O=C1C2CCN(CC2)[C@@H]1CSc1ccc(Cl)cc1	59602118	YZFHRTZIHJCXEI-CYBMUJFWSA-N	281.808	3.095	0	30	CGAC	
Ic1ccc(Cn2cccc2)cc1	83851639	BAPDTHNKTSOIBC-UHFFFAOYSA-N	283.112	3.141	0	30	CGAC	
Ic1cccc(-c2ccncc2)c1	238532893	BAIUBKGLQRJJBF-UHFFFAOYSA-N	281.096	3.353	0	30	CGAC	
COC(=O)/C=C/CCC1CCN(C(=O)OC(C)(C)C)CC1	642881923	GMRWKDNURRIYOZ-SOFGYWHQSA-N	297.395	3.143	0	30	CGAC	
CC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1	158883	UKUNXKCCEPVTAU-UHFFFAOYSA-N	299.355	3.208	0	30	CGAC	
CC(=O)Oc1ccccc1-c1ccc2cccnc2n1	1495617	UDJLXHJYSYIDRP-UHFFFAOYSA-N	264.284	3.222	0	30	CGAC	
CCc1ccccc1-c1n[nH]c(-c2ccc3c(c2)OCO3)n1	5956796	ANQNTFMVOLLZJK-UHFFFAOYSA-N	293.326	3.430	0	30	CGAC	
C[C@H](C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1)C(=O)O	952995892	JJFYLGXKPPHYAJ-IJLUTSLNSA-N	285.384	3.181	0	30	CGAC	
CCCC1=NNC(=O)[C@H]1Cc1c(Cl)cccc1Cl	100397414	QAYPFEOYXGOFPQ-VIFPVBQESA-N	285.174	3.438	0	30	CGAC	
CCN(CC)[C@@H](COC(=O)c1ccc(N)cc1)CC(C)C	1846417	MLHBDHJHNDJBLI-MRXNPFEDSA-N	292.423	3.182	0	30	CGAC	in-man
FC(F)(F)Cc1nc2cc(Br)ccc2[nH]1	82821810	PEXISVLMFCMBLF-UHFFFAOYSA-N	279.059	3.430	0	30	CGAC	in-vitro
CCn1cc(C(=O)O)nc1-c1cccc2ccccc12	199889216	IGQTXCJPEBNVRQ-UHFFFAOYSA-N	266.300	3.421	0	30	CGAC	
OCCNC(=S)Nc1ccc(C2CCCCC2)cc1	4347675	NSDZGYIHWXXPMH-UHFFFAOYSA-N	278.421	3.013	0	30	CGAC	
CC(C)=CCc1c(O)cc(O)c2c(=O)cc(C)oc12	15273907	WUPLGASUDBCHAH-UHFFFAOYSA-N	260.289	3.021	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](N)[C@H](c2ccccc2)CC1	95943588	GZWHYSSQCWEGCN-GJZGRUSLSA-N	290.407	3.128	0	30	CGAC	
COC(=O)c1sc2cc(OC)c(OC)cc2c1Cl	116655519	KTCQUTWWJPGVAR-UHFFFAOYSA-N	286.736	3.359	0	30	CGAC	
CC(C)CN[C@H]1COc2cc(Br)ccc21	308994710	MDTOFMHNYAVKAT-NSHDSACASA-N	270.170	3.128	0	30	CGAC	
O=C(NCCCCCCCCO)OCc1ccccc1	34412998	CUNSRDNJMLJVKI-UHFFFAOYSA-N	279.380	3.246	0	30	CGAC	
O=C(O)Cc1nc2c(s1)C[C@H](c1ccccc1)CC2	20432931	WKYMXIKKAWXWOQ-LLVKDONJSA-N	273.357	3.043	0	30	CGAC	in-vitro
O=C(/C=C/c1ccccc1)N1C=C([C@H]2CCCCN2)CCC1	1531670	XNURMNJHFKSULV-IENJSVCTSA-N	296.414	3.348	0	30	CGAC	
Oc1ccc(-c2ccc3cccc(O)c3n2)c(O)c1	1081287943	VGXYMRHMTXQQLF-UHFFFAOYSA-N	253.257	3.019	0	30	CGAC	
O=C(Nc1ccc2nsnc2c1)Nc1cccs1	12340889	PRPRBDZPWAQEKY-UHFFFAOYSA-N	276.346	3.397	0	30	CGAC	
CCOc1ccc(Oc2ccc(C(=O)O)cc2N)cc1	37933339	JDHIYYQPPVAQTP-UHFFFAOYSA-N	273.288	3.158	0	30	CGAC	
COC(=O)c1cccc([C@H](N)c2ccc(Cl)cc2)c1	72233122	QMKJZRQIQRSLPU-CQSZACIVSA-N	275.735	3.175	0	30	CGAC	
CN(C)CCC(=O)C1c2ccccc2Cc2ccccc21	95931891	JCBDHDZTYUWCCO-UHFFFAOYSA-N	279.383	3.244	0	30	CGAC	
Cc1ccc(C(=O)c2[nH]c3ccccc3c2N)cc1	100501815	PFIQLGRWDHKSHV-UHFFFAOYSA-N	250.301	3.290	0	30	CGAC	
CC(=O)Nc1ccc(NC(=O)Nc2cccs2)cc1	155568	DORBZVRLXJHORB-UHFFFAOYSA-N	275.333	3.351	0	30	CGAC	
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@@H]2[C@@H](O)CC[C@@H]21	97975592	MSBFOZNDVHIKJM-BIVLZKPYSA-N	258.361	3.219	0	30	CGAC	
Cc1nn(C)c(-c2ccccc2)c1Br	84586768	NWSJUXQHDCJHIF-UHFFFAOYSA-N	251.127	3.158	0	30	CGAC	
Fc1ccc(I)cc1OC(F)F	200928266	OGJFLDXSVVBUTP-UHFFFAOYSA-N	288.006	3.032	0	30	CGAC	
O=C1C=Cc2ccccc2C1=NNc1cccc([N+](=O)[O-])c1	17720135	IKXNXTZPTLRUIB-UHFFFAOYSA-N	293.282	3.007	0	30	CGAC	
Cc1ccc(-n2nc(C)c(C(=O)O)c2Cl)cc1Cl	36905329	UQFLLZBUDAWYMD-UHFFFAOYSA-N	285.130	3.494	0	30	CGAC	
O=C(O)C(F)(F)Sc1ccc(Br)cc1	88099377	DGNCWIMVUCKDBG-UHFFFAOYSA-N	283.093	3.219	0	30	CGAC	
Cn1ccc2cc(NC(=O)c3ccccc3)ccc21	39073108	IYEWVEZWCVOVLM-UHFFFAOYSA-N	250.301	3.431	0	30	CGAC	
CSC[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	33884201	HEZLHSNBFOCKCQ-DIOULYMOSA-N	286.444	3.491	0	30	CGAC	in-vitro
Cc1nc2ccc(Br)cc2c(C)c1N	2265385808	XEAWLXRKWGIGOW-UHFFFAOYSA-N	251.127	3.196	0	30	CGAC	
CCCC[C@@H](NC(C)C)C(=O)c1ccc2c(c1)OCO2	2265366052	GWWYRQJPDDPWOJ-CYBMUJFWSA-N	277.364	3.155	0	30	CGAC	
CCOC(=O)[C@H](C)Sc1ccc(OCC)cc1	21984526	NTORWPCYEHSJES-JTQLQIEISA-N	254.351	3.129	0	30	CGAC	
Fc1ccc(Cc2nnc(Br)s2)cc1	71051486	WPMAVOIPCPVZTB-UHFFFAOYSA-N	273.130	3.031	0	30	CGAC	in-vitro
COc1cccc([C@@]2(Cl)CCCC[C@H]2CN)c1	33867431	JOQQPFMZRONACM-JSGCOSHPSA-N	253.773	3.278	0	30	CGAC	
O=C(O)[C@H](CC(F)(F)F)c1cccc(Cl)c1	86366554	QBKXGYYEJVVNPE-MRVPVSSYSA-N	252.619	3.461	0	30	CGAC	
COCCCn1c(C)csc1=Nc1ccc(OC)cc1	334157459	KZRRHZVYLQFQPO-UHFFFAOYSA-N	292.404	3.136	0	30	CGAC	
Clc1cccc(CN2CCN[C@@H](c3ccccc3)C2)c1	85435453	XANFKDMAWMKCMS-QGZVFWFLSA-N	286.806	3.487	0	30	CGAC	
CC(C)(C)OC(=O)c1ccccc1C1CCNCC1	95942476	MSIVIXJYKQQBCA-UHFFFAOYSA-N	261.365	3.109	0	30	CGAC	
C[C@@H](N)c1cccc(Br)c1OCC1CC1	213381019	VEVCJPFVGSDUOG-MRVPVSSYSA-N	270.170	3.258	0	30	CGAC	
CC(F)(F)[C@@H](N)c1cccc(Br)c1	218017481	KOWXGGDIAYJPQE-QMMMGPOBSA-N	250.086	3.104	0	30	CGAC	
COc1cc2ncnc(NC3CCCCC3)c2cc1OC	116727	AXJMZPARUVLPCE-UHFFFAOYSA-N	287.363	3.392	0	30	CGAC	
CC(C)C[C@H](C)OC(=O)/C=C\C(=O)O[C@H](C)CC(C)C	100048909	NZQQFMVULBBDSP-MYNJGTHASA-N	284.396	3.498	0	30	CGAC	
OC1(c2ccc(Br)c(C(F)(F)F)c2)CC1	124655676	QQIJYWDFERDDBW-UHFFFAOYSA-N	281.071	3.449	0	30	CGAC	
IC1=CCN(Cc2ccccc2)CC1	71118651	VFWLYXLTUFTKGA-UHFFFAOYSA-N	299.155	3.211	0	30	CGAC	
N[C@H](c1ccc(C(F)(F)F)cc1)c1cccnc1	55205688	LQWFYKWWZGFHBJ-GFCCVEGCSA-N	252.239	3.149	0	30	CGAC	
C[C@@]12CCN[C@H]1N(Cc1ccccc1)c1ccccc12	307285462	MHQWADSYSSIDDR-ROUUACIJSA-N	264.372	3.284	0	30	CGAC	
O=C1C(=NO)c2ccccc2N1Cc1cccc(Cl)c1	254479270	CGQXTYYEEJWPGI-UHFFFAOYSA-N	286.718	3.065	0	30	CGAC	
CN1CC=C(c2c[nH]c3ncc(Br)cc23)CC1	585164783	TXEZWJLRHNLAFW-UHFFFAOYSA-N	292.180	3.044	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCCNC1)C1CCCC1	616583072	UXSVPXSUDGCLOV-ZFWWWQNUSA-N	296.455	3.460	0	30	CGAC	
O[C@H](CCN1CCOCC1)c1ccc(-c2ccccc2)cc1	33755224	QAIJUTDXJAKHPW-LJQANCHMSA-N	297.398	3.109	0	30	CGAC	
Fc1cc(-c2ccccn2)nc(-c2ccccn2)c1	35654107	HOZRNZZLWVHQSI-UHFFFAOYSA-N	251.264	3.345	0	30	CGAC	
Cc1ccc([C@H](Nc2ccc(F)cc2)C(=O)O)cc1	4264440	DMUQEESBLUEEEA-AWEZNQCLSA-N	259.280	3.372	0	30	CGAC	
NC(=O)N1c2ccccc2C(O)=C(O)c2ccccc21	34148564	ZDQLVKTWIHTZOE-UHFFFAOYSA-N	268.272	3.159	0	30	CGAC	in-vitro
CCOC(=O)Cc1ccc(Cl)cc1Br	144842475	JICLXILCAYHCAW-UHFFFAOYSA-N	277.545	3.208	0	30	CGAC	
CCc1cccc(CC)c1NS(=O)(=O)C(F)(F)F	56585	MOESXZSJSUXPHI-UHFFFAOYSA-N	281.299	3.073	0	30	CGAC	
CN1CN=C(SCc2ccc(Cl)c(Cl)c2)NC1	144782	CDMGCSDGIPAONG-UHFFFAOYSA-N	290.219	3.033	0	30	CGAC	
O=C1C=C(c2ccccc2)C(=O)N1c1cccc(Cl)c1	100276	QMASWFVKDRJEDF-UHFFFAOYSA-N	283.714	3.297	0	30	CGAC	
Cc1ccccc1Oc1cc2c(cc1Cl)[C@H](N)C(=O)N2	118707061	QFIJSPDDQIZDKX-AWEZNQCLSA-N	288.734	3.393	0	30	CGAC	
Cn1c(S(=O)(=O)c2ccccc2)cc2ccccc21	137426235	VMLVRFUCEYSWCH-UHFFFAOYSA-N	271.341	3.011	0	30	CGAC	
O=C(O)C(F)(F)Oc1cc(Cl)cc(Cl)c1	36878485	HDPFIVBWVDWCFF-UHFFFAOYSA-N	257.019	3.050	0	30	CGAC	
CCN1CC[C@@H](OC(=O)Nc2cc(C)ccc2Cl)C1	2000676	GUUQRTQBGHEJFZ-LLVKDONJSA-N	282.771	3.291	0	30	CGAC	
C#Cc1c(Br)cccc1Br	117075297	GBOFIZJXUDKZMI-UHFFFAOYSA-N	259.928	3.193	0	30	CGAC	
CC(=O)N[C@H](CC(=O)c1ccccc1)c1ccccc1	36450492	AGPADOSSJFUOHL-MRXNPFEDSA-N	267.328	3.137	0	30	CGAC	
COc1ccc2c(c1)CC[C@H]1CN(c3ccccc3)N=C21	4362157	OPJYRXVPYQNNFQ-AWEZNQCLSA-N	278.355	3.482	0	30	CGAC	
C[C@@H](N)c1cc(Br)ccc1Br	3705373	VWIJODSEAQBYNY-RXMQYKEDSA-N	278.975	3.231	0	30	CGAC	
CCOC(=O)c1nc(OCc2ccccc2)c(C)s1	584880245	QECOQVJHLRQBII-UHFFFAOYSA-N	277.345	3.207	0	30	CGAC	
Cc1cccc(Nc2nc(Cl)ccc2C(=O)O)c1	110339848	NZJWOZIMIXCWEC-UHFFFAOYSA-N	262.696	3.485	0	30	CGAC	
CC[C@H](O[C@@H](c1ccccc1)C(F)(F)F)C(=O)O	33605849	FEMGBYBAJXQFNH-UWVGGRQHSA-N	262.227	3.170	0	30	CGAC	
CC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1C	141887	UTTRUDOJAQAGPL-UHFFFAOYSA-N	270.119	3.085	0	30	CGAC	
Fc1ccc(C2=CSC3=NCCCN23)cc1F	92371	QFYMWTSBLWLUTL-UHFFFAOYSA-N	252.289	3.072	0	30	CGAC	
Cc1cc(Br)ccc1-c1ocnc1C(=O)O	21986702	XJAJTGGURSPULG-UHFFFAOYSA-N	282.093	3.111	0	30	CGAC	
CCOCCOC(=O)Nc1cccc2ccc(O)cc12	5650740	WYRNZOUEDQCVFD-UHFFFAOYSA-N	275.304	3.130	0	30	CGAC	
CC(C)N(c1nc(Cl)c(C(=O)O)c(Cl)n1)C(C)C	95883759	PLZNSPAYIDLWRE-UHFFFAOYSA-N	292.166	3.105	0	30	CGAC	
COc1ccc2c(c1C)NCC[C@H]2NC(=O)OC(C)(C)C	888084799	WGCCAXTXROHGBO-GFCCVEGCSA-N	292.379	3.385	0	30	CGAC	
COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1	59774053	BRIOVNZRUNCVKT-UHFFFAOYSA-N	286.327	3.225	0	30	CGAC	biogenic
CCN(CC)CCOC[C@H](O)c1ccc2sccc2c1	1535901	KJUIRLKBYFDLAX-HNNXBMFYSA-N	293.432	3.293	0	30	CGAC	investigational
CNCCCN1c2ccccc2CCc2cc(O)ccc21	5140934	NVJBOLMRGMDGLD-UHFFFAOYSA-N	282.387	3.238	0	30	CGAC	world
Cc1ccc(-c2c(O)c3ccccc3oc2=O)cc1	5781732	VFOIMQUAPALECW-UHFFFAOYSA-N	252.269	3.474	0	30	CGAC	
Cc1ccc2c(c1)C(=NOC(=O)C1CC1)CCS2	254792768	GMONLGSYXOORBR-UHFFFAOYSA-N	261.346	3.148	0	30	CGAC	
O=C(O)C1(c2cc(C(F)(F)F)ccc2Cl)CC1	95884116	GXAINMQIFBFWRP-UHFFFAOYSA-N	264.630	3.475	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N1CC[C@H](C2CCC(=O)CC2)C1	394647969	WKDHETJPYYKCOT-LBPRGKRZSA-N	267.369	3.003	0	30	CGAC	
C[C@H]1Cc2c(sc(N)c2C(=O)OC(C)(C)C)[C@H](C)O1	96034618	IMCCETIHONKMDY-YUMQZZPRSA-N	283.393	3.308	0	30	CGAC	
CCOc1cc(C(=O)c2ccccc2)c(OCC)cc1N	5139865	JJQRIDJHQBSNFI-UHFFFAOYSA-N	285.343	3.297	0	30	CGAC	
C[C@H](NCCC(=O)c1cccs1)[C@@H](O)c1ccccc1	1537686	AHEXNKSUZZHMMJ-BLLLJJGKSA-N	289.400	3.033	0	30	CGAC	
O=C1c2ccc(Br)cc2C[C@H]1C(F)(F)F	238556999	RDJUDLHXHJQZNR-MRVPVSSYSA-N	279.055	3.366	0	30	CGAC	
CC(=O)c1ccc(OC(=O)Cc2cc(F)cc(F)c2)cc1	112764	DNOLDJDBYHGPLL-UHFFFAOYSA-N	290.265	3.316	0	30	CGAC	
Cc1nc(Br)nc(C)c1OCc1ccccc1	98177619	LWBMOOHYBDYBBG-UHFFFAOYSA-N	293.164	3.435	0	30	CGAC	
Nc1nc2c(s1)Cc1cc(Br)ccc1-2	29341064	SHFQRVZYOCHDJU-UHFFFAOYSA-N	267.151	3.059	0	30	CGAC	
O=C(O)[C@@H]1CCc2c([nH]c3ccc(Br)cc23)C1	117391805	LBASDHKITGUWOO-SSDOTTSWSA-N	294.148	3.120	0	30	CGAC	
O=C(O)Cc1nc2c(s1)C[C@@H](c1ccccc1)CC2	20432932	WKYMXIKKAWXWOQ-NSHDSACASA-N	273.357	3.043	0	30	CGAC	in-vitro
COc1cccc(C[C@@](C)(N)c2cccc(OC)c2)c1	53757500	LMFJICALWHJRAL-QGZVFWFLSA-N	271.360	3.120	0	30	CGAC	
CC(C)(C)C(=O)Oc1ccc(-c2csnn2)cc1	106869	URWPBTYZULLLJV-UHFFFAOYSA-N	262.334	3.157	0	30	CGAC	
C[C@@H]1C[C@@H](NC(=O)c2ccccc2N)CC(C)(C)C1	144144	OMHBNTIBEQRKOR-VXGBXAGGSA-N	260.381	3.213	0	30	CGAC	
CNc1nccc(-c2sccc2Br)n1	87571779	KOEKKSUTIVXDDT-UHFFFAOYSA-N	270.155	3.009	0	30	CGAC	
CCC[C@@]12CCN(C)[C@H]1CCc1ccc(OC)cc12	257137554	YAQZDGJQTNHDBP-IRXDYDNUSA-N	259.393	3.383	0	30	CGAC	
CCOC(=O)c1ccnc(Sc2ccccc2)c1	2524967	GTSUCKJYIIZBCW-UHFFFAOYSA-N	259.330	3.410	0	30	CGAC	
COc1ccc([C@H](O)[C@@H](C)C(=O)c2ccccc2)cc1	21996816	ACGOCZRLBYATQI-YVEFUNNKSA-N	270.328	3.248	0	30	CGAC	
CCCc1cc(OC(=O)N(C)C)nc(-c2cccc(C)c2)n1	90222	LEILARCNGHJXPZ-UHFFFAOYSA-N	299.374	3.465	0	30	CGAC	
CC(C)(C)OC(=O)Nc1ccc(N)cc1Br	36738469	CWRRCCNWNPRNRM-UHFFFAOYSA-N	287.157	3.378	0	30	CGAC	
O=C(O)Cc1ccc(C(=O)CSc2ccccc2)s1	149904	OETDHANBYUZCFB-UHFFFAOYSA-N	292.381	3.350	0	30	CGAC	
C[S@](=O)(=NC(=O)Nc1ccccc1)c1cccs1	13466316	WMUZPNSLNPKOFK-GOSISDBHSA-N	280.374	3.437	0	30	CGAC	
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2C1	100394378	SEABTZUWZMLOGN-JIMOISOXSA-N	277.751	3.266	0	30	CGAC	
Cc1cc(=O)n2c(-c3ccc(Cl)cc3)csc2n1	72245	PHDCQCLUKJDFOY-UHFFFAOYSA-N	276.748	3.385	0	30	CGAC	
CC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccccc1Cl	69550199	NMEPSBKTVAMMQF-AWEZNQCLSA-N	299.754	3.165	0	30	CGAC	
CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1	223866470	JYZYBMYWPQSOCM-UHFFFAOYSA-N	281.998	3.100	0	30	CGAC	
COc1ccc(-c2nc(-c3cccs3)no2)cc1OC	114298	ARBAZAOGWKOXPM-UHFFFAOYSA-N	288.328	3.482	0	30	CGAC	
Oc1ccc(Oc2ccc(Br)cn2)cc1	37674439	ITZCGYJQNYTOIP-UHFFFAOYSA-N	266.094	3.342	0	30	CGAC	
CC(C)Cc1cc(Br)ccc1C(=O)O	141028332	LVXVONBHKAOETR-UHFFFAOYSA-N	257.127	3.346	0	30	CGAC	in-vitro
Oc1ccc(Br)c(C(F)(F)F)c1F	306763235	YKCHHKRZNGNGPT-UHFFFAOYSA-N	258.996	3.313	0	30	CGAC	
O=C1c2ccc(Br)cc2C[C@@H]1C(F)(F)F	238561515	RDJUDLHXHJQZNR-QMMMGPOBSA-N	279.055	3.366	0	30	CGAC	
Cc1onc(-c2ccc(N)cc2)c1C(=O)OC(C)(C)C	39119867	LYDWDKLXKITZCP-UHFFFAOYSA-N	274.320	3.188	0	30	CGAC	
CN[C@H](CCN1CCCC1)c1cccc(Cl)c1	2580965	SXIGBNTVTDFFML-CQSZACIVSA-N	252.789	3.086	0	30	CGAC	
O=C(Cc1ccc(Br)cc1)C1CCC1	38125963	IGJYVVRLLOSZON-UHFFFAOYSA-N	253.139	3.361	0	30	CGAC	
Oc1ccc(OCC(F)(F)F)cc1Br	137244442	VGWGUZJIGGZQIC-UHFFFAOYSA-N	271.032	3.096	0	30	CGAC	
Brc1ccc(C2([C@@H]3CCNC3)CC2)cc1	215343714	JHIIUYFGCCDFSO-LLVKDONJSA-N	266.182	3.090	0	30	CGAC	
CSc1nc(N)nc(CSc2ccc(Cl)cc2)n1	126694	ZGVFJHUXFZDXFY-UHFFFAOYSA-N	298.824	3.121	0	30	CGAC	
CC(C)(COc1cc(Cl)cc(Cl)c1)C(=O)O	11994068	WNHMFSDYTVEJNO-UHFFFAOYSA-N	263.120	3.483	0	30	CGAC	
CC(=O)c1cccc(OCCN(C(C)C)C(C)C)c1	2035131	WDSLWNIXVGDWOJ-UHFFFAOYSA-N	263.381	3.387	0	30	CGAC	
CN(C)C(=S)Nc1ccc(Br)cc1Cl	13659021	JZQISLKQNINZJN-UHFFFAOYSA-N	293.617	3.361	0	30	CGAC	
CCOC(=O)c1csc(COC2CCCCC2)n1	393171441	FYVGOTPYDPNAEW-UHFFFAOYSA-N	269.366	3.169	0	30	CGAC	
Cc1ccc(NCc2cn3ccccc3n2)cc1F	20053844	YCESABSPHGYANE-UHFFFAOYSA-N	255.296	3.394	0	30	CGAC	
Clc1ccc(I)c2ncccc12	82049633	NEZGQARVBLRUHE-UHFFFAOYSA-N	289.503	3.493	0	30	CGAC	
COC(=O)c1cc(OCc2ccccc2)c(C)cc1O	2265356027	LXJQHZQYNPBURJ-UHFFFAOYSA-N	272.300	3.066	0	30	CGAC	
COc1ccc([C@@H](O)[C@@H](C)C(=O)c2ccccc2)cc1	21996813	ACGOCZRLBYATQI-SJCJKPOMSA-N	270.328	3.248	0	30	CGAC	
S=C(Nc1ccc2[nH]ccc2c1)NC1CCCC1	81246	BLVBSDVQVATXBK-UHFFFAOYSA-N	259.378	3.397	0	30	CGAC	
O=C(NC(=S)Nc1ccc(F)c(F)c1)c1ccccc1	97801	MOEQPPZILWNKQP-UHFFFAOYSA-N	292.310	3.092	0	30	CGAC	
Cc1nn2c(C)cc(C(F)(F)F)nc2c1Br	124717	BWXQFOAMULCOMW-UHFFFAOYSA-N	294.074	3.127	0	30	CGAC	
FC(F)(F)c1nn([C@@H]2CCCCO2)cc1Br	95642592	IFOQDCIJCOHTRK-ZETCQYMHSA-N	299.090	3.364	0	30	CGAC	
C[C@]12CC[C@@H]3[C@H]4CC[C@H](O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O	49088167	QNKATSBSLLYTMH-WTCPTMCSSA-N	278.436	3.361	0	30	CGAC	in-vitro
Cc1nc(Br)sc1CBr	118410621	QBGYZIRBXJOBNT-UHFFFAOYSA-N	270.977	3.109	0	30	CGAC	
CSc1nc2nccc(C=Cc3cccs3)n2n1	2265279323	TXPBPLORPBNIPT-UHFFFAOYSA-N	274.374	3.078	0	30	CGAC	
CN(C)/C=C\c1ccnc(-c2cc(/C=C\N(C)C)ccn2)c1	100256008	PMOOYDXWOVKBRY-OXAWKVHCSA-N	294.402	3.208	0	30	CGAC	
Cc1ccc(NC(=O)c2c(F)cccc2F)c([N+](=O)[O-])c1	139665374	QTESFHYIGRLWOB-UHFFFAOYSA-N	292.241	3.434	0	30	CGAC	
CCCCN[C@@H](CCC)C(=O)c1ccc2c(c1)OCO2	2265385222	SEIQPCGGBMTHCB-ZDUSSCGKSA-N	277.364	3.156	0	30	CGAC	
COc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCO)O2	38955658	VNYSURHHUVEARS-INIZCTEOSA-N	264.365	3.087	0	30	CGAC	
Nc1nccc(Oc2cc(Cl)cc(Cl)c2)n1	87842574	XHFQZJJEGHCAON-UHFFFAOYSA-N	256.092	3.158	0	30	CGAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H]1CCCC[C@H]1O	2265351743	JYPWGOXBGDETDM-LYYZXLFJSA-N	297.439	3.477	0	30	CGAC	
C[C@H]1C[C@H](NCCCNC(=O)OC(C)(C)C)CC[C@H]1C	135305829	XCIRHOITTUMSKX-HZSPNIEDSA-N	284.444	3.316	0	30	CGAC	
CSc1ccccc1NCN1C(=O)c2ccccc2C1=O	100284	DEVVEHNNEDCYNQ-UHFFFAOYSA-N	298.367	3.074	0	30	CGAC	
C[C@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC1=O	114184102	AFMGAVDATRJOJG-GUYCJALGSA-N	265.356	3.421	0	30	CGAC	
COc1c(C=O)cc(Br)cc1C(F)(F)F	143497091	GLIBUUMOKPPOAL-UHFFFAOYSA-N	283.043	3.289	0	30	CGAC	
O=C(O)c1cccc(-c2cccc(OC(F)(F)F)c2)n1	39927831	HNXVJZWPKGUBNZ-UHFFFAOYSA-N	283.205	3.345	0	30	CGAC	
Oc1ccccc1-c1cncn1Cc1ccccc1	3126519	KAHHNHULAKKAHA-UHFFFAOYSA-N	250.301	3.304	0	30	CGAC	
CCN(CC)C(=O)c1coc2c1C(=O)c1ccccc1CC2	33885529	PPBZMESPFOWJQH-UHFFFAOYSA-N	297.354	3.091	0	30	CGAC	
O=c1[nH]c2ccccc2nc1-c1ccc(Cl)cc1	13657814	JMDMUDORVGKKNF-UHFFFAOYSA-N	256.692	3.244	0	30	CGAC	
O=C(O)c1ccc(Cl)cc1NCC(F)(F)F	62787317	QMGIXURKOGJEAE-UHFFFAOYSA-N	253.607	3.012	0	30	CGAC	
COC(=O)c1c(Cl)ccc2cc(Cl)cnc12	2540059	LNKVWJBNESETCJ-UHFFFAOYSA-N	256.088	3.328	0	30	CGAC	in-vitro
COP(=O)(OC)[C@H](C)C(=O)CCc1ccccc1	96395105	RSQJHWWXQQRDEM-LLVKDONJSA-N	270.265	3.063	0	30	CGAC	
Cc1csc2c(SC[C@H](O)C(F)(F)F)ncnc12	1034421	PDZSQACRORQTHG-LURJTMIESA-N	294.323	3.015	0	30	CGAC	
CN(C)c1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1	100242869	WEKJKJMTUWIENI-HNNXBMFYSA-N	266.344	3.031	0	30	CGAC	
CCSC(=O)c1cccc(C(=O)SCC)c1	1324	DWGXUDUOJPYAOR-UHFFFAOYSA-N	254.376	3.473	0	30	CGAC	in-man
Cc1cc(-n2nc3c4ccccc4[nH]cc-3c2=O)cs1	100078587	APOGOWTZFFKBRQ-UHFFFAOYSA-N	281.340	3.189	0	30	CGAC	
CC(C)(C)n1ccc(-c2cc(F)cc(F)c2O)n1	143108	ISMIAQQJBMAUKW-UHFFFAOYSA-N	252.264	3.289	0	30	CGAC	
O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccccc1	13657739	QJULXBUMYAZDHG-UHFFFAOYSA-N	280.302	3.167	0	30	CGAC	
Fc1ccc(NCn2nnc3cc(Cl)ccc32)cc1	103862	CRWRIEYBTOKNQT-UHFFFAOYSA-N	276.702	3.293	0	30	CGAC	
O=C1CC2(CCNCC2)Oc2cc(Cl)c(Cl)cc21	72233018	KDQRPAWHQWVOJP-UHFFFAOYSA-N	286.158	3.081	0	30	CGAC	
COc1cc2sc(C(=O)O)cc2cc1Br	396281496	KDXVTDDDVUCMMC-UHFFFAOYSA-N	287.134	3.371	0	30	CGAC	
CCC[S@](=N)(=O)c1cc(Br)ccc1OC	2265383702	SVDMAMSTYBSJSH-HNNXBMFYSA-N	292.198	3.273	0	30	CGAC	
O=S1(=O)c2ccccc2[C@H]2c3ccccc3C=C[C@@H]21	32236256	IOBYNXXMVSYJMH-JKSUJKDBSA-N	268.337	3.001	0	30	CGAC	
C[S@@](=O)c1sc(Cl)c2c1C(=O)CC(C)(C)C2	4361567	KVLIVVCPNCQUKW-INIZCTEOSA-N	276.810	3.294	0	30	CGAC	
NCCOc1c(Cl)cc(Br)cc1Cl	11946021	USOXOAGZHSJAGB-UHFFFAOYSA-N	284.968	3.093	0	30	CGAC	
F[C@@H](c1ccc(Br)cn1)C(F)(F)F	142596398	KCANCJTXSLTOBT-LURJTMIESA-N	258.012	3.417	0	30	CGAC	
CCC[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1	2145797	HYQICHKSYZHRAM-IRXDYDNUSA-N	283.371	3.319	0	30	CGAC	
c1cncc(-c2ccccc2C[C@H]2CCCCN2)c1	1535184687	HNSNHAXEYGNUMX-MRXNPFEDSA-N	252.361	3.433	0	30	CGAC	
CC(F)(F)[C@H](O)c1cccc(Br)c1	688553870	OWQNUALKQFFQJO-MRVPVSSYSA-N	251.070	3.138	0	30	CGAC	
COC(=O)c1sccc1-c1ccc(-c2cc[nH]n2)o1	4555728	WMBHJONOSHBKTJ-UHFFFAOYSA-N	274.301	3.185	0	30	CGAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1CCCC[C@H]1O	2265351745	JYPWGOXBGDETDM-YIDVYQOGSA-N	297.439	3.477	0	30	CGAC	
O=C(O)c1cccnc1OCc1ccc(C(F)(F)F)cc1	616582843	OPDGHOCPOHFNTA-UHFFFAOYSA-N	297.232	3.378	0	30	CGAC	
Cc1noc(C)c1C(=O)Oc1ccc(Cl)cc1	112004	OKRMPRVFDIPSSP-UHFFFAOYSA-N	251.669	3.164	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@H]1CCCC1=O	86499729	UKHYWXIIKOWLKX-VXGBXAGGSA-N	267.369	3.145	0	30	CGAC	
COC(=O)c1c(C)ccc(C(C)C)c1OCCCN(C)C	2005138	FGVITAFIUFLYQJ-UHFFFAOYSA-N	293.407	3.236	0	30	CGAC	
CC(C)(C)OC(=O)Cc1ccc(C(=O)O)cc1C1CC1	607716410	HFNGLBSIIAXFSX-UHFFFAOYSA-N	276.332	3.146	0	30	CGAC	
Cc1nc(CNCCc2ccc(Cl)cc2)cs1	20253165	USQQSBYLJHLJOR-UHFFFAOYSA-N	266.797	3.437	0	30	CGAC	
COC(=O)c1sccc1OC(=O)c1c(F)cccc1F	91283	XTRYIEHFGVMPBK-UHFFFAOYSA-N	298.266	3.032	0	30	CGAC	
CC1=CN2Oc3ccccc3[C@@H]3CN(C)CCC3=C2C=C1	223705225	ONRZMPLBKWSDSO-MRXNPFEDSA-N	280.371	3.443	0	30	CGAC	
O=C(c1ccccc1)c1cnn(-c2ccc(Cl)cc2)n1	158302	XWHGBBYCNYAEFF-UHFFFAOYSA-N	283.718	3.152	0	30	CGAC	
O[C@H](CNCc1ccccc1)c1c(F)cccc1Cl	32126327	BZLGHCXSFKXTHR-CQSZACIVSA-N	279.742	3.302	0	30	CGAC	in-vitro
CCCCOC(=O)c1nnc(-c2ccc(Cl)cc2)o1	4389425	HXTKDPFJUOOUDX-UHFFFAOYSA-N	280.711	3.347	0	30	CGAC	
CNC(=O)Nc1ccc([C@@H]2CC2(Cl)Cl)cc1	76422	YLOAHMLVBBDGAY-VIFPVBQESA-N	259.136	3.099	0	30	CGAC	
Cc1cc2nc(-c3nccs3)cc(C(F)(F)F)n2n1	171360	UIVHHBZXVAWRDT-UHFFFAOYSA-N	284.266	3.180	0	30	CGAC	
Cc1cc(C)c2occ(Br)c(=O)c2c1	90376391	YIGSOECXNIIBST-UHFFFAOYSA-N	253.095	3.172	0	30	CGAC	
Cn1cc(C(=O)c2ccc3[nH]cnc3c2)c2ccccc21	39044624	OABFHFHDZKBBBX-UHFFFAOYSA-N	275.311	3.286	0	30	CGAC	
CCc1cccc(CC)c1N1C(=O)C(C)=C(C)C1=O	71364	AYOZFZVHNMIPEA-UHFFFAOYSA-N	257.333	3.021	0	30	CGAC	
N[C@@H](CCc1ccc(F)cc1)c1ccc2c(c1)OCCO2	173917	JEJMMGHPMSSVFF-HNNXBMFYSA-N	287.334	3.230	0	30	CGAC	
CCCCSc1nsnc1C1=CCCN(C)C1	5821656	SFXHHGRYNXLPKT-UHFFFAOYSA-N	269.439	3.149	0	30	CGAC	
O=C(CCc1ccccc1)Nc1ccc2nsnc2c1	12340876	UPDLRRJNTXIMAU-UHFFFAOYSA-N	283.356	3.263	0	30	CGAC	
CC(=O)Oc1ccccc1CC(=O)c1cccnc1Cl	299803296	GYQZZYILMNYCIE-UHFFFAOYSA-N	289.718	3.086	0	30	CGAC	
N#CN1CCO[C@H](c2ccccc2)c2ccccc2C1	22010969	QVNMALVESUWGGZ-QGZVFWFLSA-N	264.328	3.089	0	30	CGAC	
CC(C)(C)CC(=O)c1c[nH]c2ccc(C(=O)O)cc12	72232954	IHHWSVUMNJQGMO-UHFFFAOYSA-N	259.305	3.485	0	30	CGAC	
Cc1cc(I)sc1Cl	201782023	MTEODKIZYFJEEZ-UHFFFAOYSA-N	258.511	3.315	0	30	CGAC	
O=C(c1cc(F)c(Cl)cc1Cl)N1CCCC1	61036264	BVPLWRARAJKNRH-UHFFFAOYSA-N	262.111	3.369	0	30	CGAC	
COc1ccc([C@@H](O)[C@H](C)C(=O)c2ccccc2)cc1	21996820	ACGOCZRLBYATQI-PXAZEXFGSA-N	270.328	3.248	0	30	CGAC	
Ic1ccc(-c2cccnc2)cc1	39258530	ZKKRLPZAYWVEMX-UHFFFAOYSA-N	281.096	3.353	0	30	CGAC	
c1ccc2c(OCCN3CCCCC3)nsc2c1	5935041	MSIQTUORZDHNAQ-UHFFFAOYSA-N	262.378	3.161	0	30	CGAC	
COc1cc(C=Cc2ccc(N)cc2)cc(OC)c1OC	2265364229	MWXBWYJFAGYFKS-UHFFFAOYSA-N	285.343	3.465	0	30	CGAC	
COc1ccc2c(c1)O[C@H](c1ccc(O)cc1)CC2	6018750	HQIYVJDLRVEGDX-HNNXBMFYSA-N	256.301	3.467	0	30	CGAC	biogenic,in-vitro
O=C(N[C@@H](CCO)c1ccccc1)C1CCC(F)(F)CC1	90726488	OOIJZFMUKIGIRX-AWEZNQCLSA-N	297.345	3.052	0	30	CGAC	
COc1ccc2cc(Br)ccc2c1N	200890757	USSBCQUPXPVJCB-UHFFFAOYSA-N	252.111	3.193	0	30	CGAC	
CN(C)C[C@]1(C)C(=O)N(Cc2ccccc2)c2ccccc21	2009450	RVANMADEYIFXET-IBGZPJMESA-N	294.398	3.053	0	30	CGAC	
Cc1cc(-c2nnc(-c3ccc(Cl)cc3)o2)no1	121463	PXQYUJHCAKOKHP-UHFFFAOYSA-N	261.668	3.353	0	30	CGAC	
NCc1cc(C(F)(F)F)cc(Br)c1F	147134697	BVAANAYCVVBTCQ-UHFFFAOYSA-N	272.039	3.066	0	30	CGAC	
CC[C@H](C(=O)Nc1c(C)cccc1C)N(CC)CC	2033008	FSLVQAZVIVPSHG-CQSZACIVSA-N	262.397	3.362	0	30	CGAC	
F[C@H](c1cncc(Br)c1)C(F)(F)F	1535543593	DAUXMMZWQAVTPR-ZCFIWIBFSA-N	258.012	3.417	0	30	CGAC	
c1ccc(NC2=NCC(Nc3ccccc3)=NC2)cc1	33867297	JWYMOGSADCDDGO-UHFFFAOYSA-N	264.332	3.021	0	30	CGAC	
CCSc1cc(OC)c(/C=C\[N+](=O)[O-])cc1OC	83304933	ZKNRQPAJRMNCMS-WAYWQWQTSA-N	269.322	3.063	0	30	CGAC	
CC(C)C[C@@H]1Oc2cc(Br)ccc2[C@H]1N	710038508	AIVQYMSDWZPKMU-NWDGAFQWSA-N	270.170	3.256	0	30	CGAC	
S=C(Nc1ccc2c(c1)OCO2)c1ccccc1	5660402	DXJOFXXXQWOXHH-UHFFFAOYSA-N	257.314	3.203	0	30	CGAC	
O=C1Nc2ccccc2[C@@]12Nc1ccc3ccccc3c1N2	96328128	KLRPNRRQTYQOSN-SFHVURJKSA-N	287.322	3.482	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@H]1c1ccc(F)cc1	141328610	OMSWQGZGBDLYDI-KGLIPLIRSA-N	295.354	3.259	0	30	CGAC	
Fc1cc(Cl)cc(CN2[C@H]3CC[C@H]2CC2(CO2)C3)c1	100059016	QLASZAHTQYRIDH-KBPBESRZSA-N	281.758	3.375	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@H](CC1CCCCCC1)C(=O)O	44298655	VOWHRWIHHWPAFP-LBPRGKRZSA-N	285.384	3.325	0	30	CGAC	
CCOC(=O)c1c(N)sc(Cl)c1C(F)(F)F	584881172	YLHKTWCNQSNASA-UHFFFAOYSA-N	273.663	3.179	0	30	CGAC	
NNc1c(Cl)cc(Br)cc1Cl	3676545	GIAXDNCWHOZYFO-UHFFFAOYSA-N	255.930	3.042	0	30	CGAC	in-vitro
CC(C)(C)C(=O)Nc1nc(Cl)c2c(Cl)c[nH]c2n1	38880273	UYAKRWBRYYVYLD-UHFFFAOYSA-N	287.150	3.249	0	30	CGAC	
CN(C)CCC[C@@]1(c2ccccc2)NCCc2ccccc21	1999619	QLKCCGLEUFIVEC-FQEVSTJZSA-N	294.442	3.418	0	30	CGAC	
C[C@@H](COCc1ccccc1)Sc1ncccn1	2265385181	MMLNKFDDBDSOIK-LBPRGKRZSA-N	260.362	3.174	0	30	CGAC	
C[C@H]1CN(Sc2nc3ccccc3s2)C[C@H](C)O1	6037820	DNPSGCQXSGVQSK-UWVGGRQHSA-N	280.418	3.413	0	30	CGAC	
Clc1c(OC[C@H]2CO2)cccc1N1CCCCC1	34152961	NEJRXNXBQVWWEI-LLVKDONJSA-N	267.756	3.108	0	30	CGAC	
COC(=O)[C@H](CC(=O)c1cccs1)c1ccccc1	129215	MUXJBUWNWGPMTK-GFCCVEGCSA-N	274.341	3.278	0	30	CGAC	
CC(=O)c1c(C(F)(F)F)cc(C(F)(F)F)n1C	238856600	WJYNHFYZLZVUDI-UHFFFAOYSA-N	259.149	3.265	0	30	CGAC	
CC(C)(C)OC(=O)[C@H]1CCC[C@@H](C(=O)OC(C)(C)C)C1	90624062	UMYBJJQPKODXDD-TXEJJXNPSA-N	284.396	3.476	0	30	CGAC	
CC1(Br)CCN(C(=O)OC(C)(C)C)CC1	95083459	CUQSGHQYNWLZIT-UHFFFAOYSA-N	278.190	3.171	0	30	CGAC	
C[C@H](O[C@H]1CCCCO1)C(=O)c1ccc(F)cc1F	38438526	PANPCCDZBDSJOU-ZANVPECISA-N	270.275	3.079	0	30	CGAC	
COc1ccc2c(c1)O[C@H]1c3ccccc3CO[C@]1(OC)C2	32201488	JVXKLXVZSKFCML-ZWKOTPCHSA-N	298.338	3.244	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@H](C[C@H]1CCCNC1)C1CCCC1	616583062	UXSVPXSUDGCLOV-HIFRSBDPSA-N	296.455	3.460	0	30	CGAC	
O=C1Nc2ccccc2C1=Cc1cc(F)ccc1F	4051277	SUPIIZABGFIOKG-UHFFFAOYSA-N	257.239	3.458	0	30	CGAC	
O=C(O)c1ccc(Cl)nc1Nc1cccc(F)c1	109598260	VKHJMPOTUKVFKY-UHFFFAOYSA-N	266.659	3.316	0	30	CGAC	
NOCc1ccc(C(F)(F)F)cc1C(F)(F)F	117965019	HVFSUJGZQZGVMH-UHFFFAOYSA-N	259.149	3.115	0	30	CGAC	
C[C@@H]1CN(C(=O)/C=C/c2cccc3ccccc23)C[C@@H](C)O1	4344493	GQUPAHDIIBQHAY-UWLACMPISA-N	295.382	3.489	0	30	CGAC	
COc1ccc(OC(=O)c2ccc3ncccc3c2)cc1	171274	MWNYEDUGKZTQNI-UHFFFAOYSA-N	279.295	3.463	0	30	CGAC	
O=c1cc(CSc2ccccn2)c2ccc(O)cc2o1	4366104	RMJSMMHQMLUNDP-UHFFFAOYSA-N	285.324	3.186	0	30	CGAC	
COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN	2013247	IJVLQYUNNWZDPO-UHFFFAOYSA-N	295.338	3.236	0	30	CGAC	
CCOC(=O)Cc1cccc(OCc2ccccc2)c1	34497000	RNGMLCGBUXRGLK-UHFFFAOYSA-N	270.328	3.371	0	30	CGAC	
C=CC(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1	5192886	MSMAPCFQRXQMRL-KRWDZBQOSA-N	266.296	3.340	0	30	CGAC	
Cc1cc2c(c3ccc4ccccc4c13)[C@@H]1O[C@@H]1[C@@H](O)[C@@H]2O	145969197	LMQWCOZFQUNBGM-YDZRNGNQSA-N	292.334	3.149	0	30	CGAC	
CC(C)(C(=O)O)c1cc(F)cc(C(F)(F)F)c1	1536063078	SGUXOQIMJXKZNS-UHFFFAOYSA-N	250.191	3.207	0	30	CGAC	
CCOC(=O)C(F)(F)c1ccsc1C(F)(F)F	394946184	HXBBETXVCMCSRC-UHFFFAOYSA-N	274.210	3.422	0	30	CGAC	
CCOC(=O)c1c(C)ccc(Br)c1F	306824484	UKLFHCIHBMCEGB-UHFFFAOYSA-N	261.090	3.073	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cccc(C(C)(C)N)c1	218028559	BKNWWJSJZUIZAM-UHFFFAOYSA-N	250.342	3.227	0	30	CGAC	
CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1	2018421	JQMCLLAJJLVYOC-UHFFFAOYSA-N	292.423	3.397	0	30	CGAC	in-man
C[C@@H](O)c1cc(Br)ccc1Br	40245352	IGWSQRWTHJDQPK-RXMQYKEDSA-N	279.959	3.265	0	30	CGAC	
O=C(O)[C@H]1CCC[C@@H]1C(=O)c1cccc(Br)c1	83328516	WASZXBDJJWRQGI-QWRGUYRKSA-N	297.148	3.133	0	30	CGAC	
CN(C)C(=O)Nc1cccc(OC(F)(F)C(F)F)c1	5957303	FCAKZZMVXCLLHM-UHFFFAOYSA-N	280.221	3.017	0	30	CGAC	
O=C1CCN(Cc2ccccc2)C(=O)N1c1ccccc1	152593	JUUNERSMSBAWFF-UHFFFAOYSA-N	280.327	3.046	0	30	CGAC	
C[C@@H]1O[C@H](C)Cc2c1sc(N)c2C(=O)OC(C)(C)C	96034617	IMCCETIHONKMDY-SFYZADRCSA-N	283.393	3.308	0	30	CGAC	
CC(C)C[C@H]1Oc2cc(Br)ccc2[C@@H]1N	710038507	AIVQYMSDWZPKMU-NEPJUHHUSA-N	270.170	3.256	0	30	CGAC	
NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3C[C@@H]([C@@H]4[C@H]5CC[C@@H](C5)[C@@H]34)[C@@H]12	256319350	RIZITHXTPOYYMA-IRCBZCMJSA-N	257.421	3.146	0	30	CGAC	
Cn1c(=O)cc2c3c(c(Cl)ccc31)C(=O)c1ccccc1-2	95935960	UDCQNXIBJMFYDN-UHFFFAOYSA-N	295.725	3.403	0	30	CGAC	
Cc1ccccc1Oc1ccc(C)c(S(=O)(=O)O)c1	223519758	FXBOKASTQKMONI-UHFFFAOYSA-N	278.329	3.342	0	30	CGAC	
O[C@@H]1C(=Cc2ccc(C(F)(F)F)cc2)N2CCC1CC2	2265269945	WPCZJSSIEMUSDD-AWEZNQCLSA-N	283.293	3.133	0	30	CGAC	
Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1	1256	AZCOEIZFVQEQCU-UHFFFAOYSA-N	293.322	3.265	0	30	CGAC	in-man
Cc1ccc2[nH]c(O)c(-c3ccccc3)c(=O)c2c1	173670	FQYBPRQONMOSLN-UHFFFAOYSA-N	251.285	3.209	0	30	CGAC	
CCCC[C@H](C(=O)c1ccc2c(c1)OCO2)N(CC)CC	2265385237	URGFGORVLINAOS-CQSZACIVSA-N	291.391	3.499	0	30	CGAC	
COc1cccc(Oc2ccc(OC)cc2C(=O)O)c1	138938	AKUWKEDBFIWWMY-UHFFFAOYSA-N	274.272	3.194	0	30	CGAC	
O=C(NCc1ccc(F)cc1F)c1ccc(F)cc1	142085	XGWYQQMEDVAAHX-UHFFFAOYSA-N	265.234	3.034	0	30	CGAC	
CC(C)(C)C(=O)Nc1ncccc1C(=O)C(C)(C)C	238852812	HFLLVGKCASYYFH-UHFFFAOYSA-N	262.353	3.295	0	30	CGAC	
CCC(O)(CC)C[C@@](C)(O)c1ccc(Cl)cc1	2016294	OGGGMEBJFMVQHK-CYBMUJFWSA-N	256.773	3.489	0	30	CGAC	
CCCCN(CCCC)C(=S)SCCC(=O)OC	114973818	HOZLJOUMYIBQLE-UHFFFAOYSA-N	291.482	3.470	0	30	CGAC	
O=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CNC[C@H]12	11686263	WYBVWRBMKAWGRK-ZWKOTPCHSA-N	291.394	3.171	0	30	CGAC	
CC(C)C[C@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C	21988629	OHDFPJQPLOLZJS-MNOVXSKESA-N	255.358	3.205	0	30	CGAC	
O=C1C[C@H](Sc2cccs2)C(=O)N1c1ccccc1	100393281	QQOKRRFJIZBZCE-NSHDSACASA-N	289.381	3.172	0	30	CGAC	
COc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1OC	725712269	OXLMDGLFNZZESS-UHFFFAOYSA-N	299.248	3.444	0	30	CGAC	
CCCCN[C@H](CCC)C(=O)c1ccc2c(c1)OCO2	2265385221	SEIQPCGGBMTHCB-CYBMUJFWSA-N	277.364	3.156	0	30	CGAC	
CNC(=O)n1nccc1-c1sc2ccccc2c1C	172333	UKGALEOEIRHWMZ-UHFFFAOYSA-N	271.345	3.261	0	30	CGAC	
O=C1CC(c2ccccc2)CC(=O)N1c1ccccc1	4325230	KFVVVXVEQMFLQS-UHFFFAOYSA-N	265.312	3.124	0	30	CGAC	
c1ccc(-c2ccncc2)c(C[C@H]2CCCCN2)c1	1535184673	AEWDAJITIMRFLR-MRXNPFEDSA-N	252.361	3.433	0	30	CGAC	
CC(C)Oc1ccc(C(=O)O)c(Br)c1F	231881657	WVUGWLMDRUERHM-UHFFFAOYSA-N	277.089	3.074	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@@H](C2CCNCC2)CC1	669371578	HZOUDVIGJAKDNZ-CYBMUJFWSA-N	282.428	3.023	0	30	CGAC	
COc1ccc2c(=O)c(-c3ccccc3)coc2c1OC	143120585	FTFITOURHGTURE-UHFFFAOYSA-N	282.295	3.477	0	30	CGAC	
CC(=O)Nc1c(C)cc(Br)cc1Cl	306537140	LDLROXIJAYDYBA-UHFFFAOYSA-N	262.534	3.369	0	30	CGAC	
COC(=O)c1cccc(NC(=O)NCc2ccccc2)c1C	171182	JIIJLJGCGPUFKL-UHFFFAOYSA-N	298.342	3.103	0	30	CGAC	
CCOC(=O)c1cc2ccccc2c(Br)n1	72338675	XZQAFRMHJRYNCC-UHFFFAOYSA-N	280.121	3.174	0	30	CGAC	
CC(C)(C)OC(=O)C[Si](C)(C)CC(=O)OC(C)(C)C	334163801	HVXYIHDUONYAGZ-UHFFFAOYSA-N	288.460	3.378	0	30	CGAC	
CC[C@@]12CCN(CC3CC3)[C@@H](C(=O)c3ccc(O)cc31)[C@H]2C	13446333	SEJUQQOPVAUETF-LLSQANQASA-N	299.414	3.357	0	30	CGAC	in-vitro
O=S(=O)(c1ccccc1)c1cc2ccccc2[nH]1	33946033	DAEBQCQIJHJNPE-UHFFFAOYSA-N	257.314	3.001	0	30	CGAC	
CSc1noc(-c2ccc(C(C)(C)C)cc2)c1C(N)=O	36048336	XIRPONNWGMSDIJ-UHFFFAOYSA-N	290.388	3.460	0	30	CGAC	
Cc1c(Br)cccc1CC1(CO)CC1	1082772829	ZSSJTYWDFRJVKO-UHFFFAOYSA-N	255.155	3.073	0	30	CGAC	
O=C(/C=C/c1ccccc1)N1C=C([C@@H]2CCCCN2)CCC1	4098566	XNURMNJHFKSULV-DXRVJIQQSA-N	296.414	3.348	0	30	CGAC	in-vitro
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1	4377587	NLEZJOZTZVGWNB-DVVUODLYSA-N	295.741	3.405	0	30	CGAC	
CC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2	44137636	CUIPBGJZWSDLTK-UHFFFAOYSA-N	261.321	3.140	0	30	CGAC	
CCOC(=O)c1ccc(O)c(OCc2ccccc2)c1	220813076	GIXTXPIFLIDJHG-UHFFFAOYSA-N	272.300	3.148	0	30	CGAC	
C[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1	2034892	DKLKMKYDWHYZTD-ZDUSSCGKSA-N	261.365	3.154	0	30	CGAC	biogenic,world
CC(C)N(CC[C@@H](C(=O)O)c1ccccc1)C(C)C	16697743	MMLKALDRWYPPGN-OAHLLOKOSA-N	263.381	3.364	0	30	CGAC	
Cc1ccc(Cl)cc1N1C(=O)CCC(C)(C)C1=O	2147737	DDEUVCLZVQGWMF-UHFFFAOYSA-N	265.740	3.328	0	30	CGAC	
Cc1cccc(OCCNc2ccc(F)cc2N)c1	42895412	JJAOUFCEAZWPNY-UHFFFAOYSA-N	260.312	3.207	0	30	CGAC	in-vitro
Oc1ncc(Br)c2cccc(Cl)c12	642884858	KWJUEWSFJJFVEI-UHFFFAOYSA-N	258.502	3.356	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cn(CC2CCCCC2)nn1	95347917	ZLAWFJNUGWEVMF-UHFFFAOYSA-N	280.372	3.205	0	30	CGAC	in-vitro
O=C(C=CN1CCCCCC1)C(F)(F)C(F)(F)F	98025319	NYYGZPNWRALSGA-UHFFFAOYSA-N	271.229	3.143	0	30	CGAC	
FC(F)(F)c1c2c(nc3cc(-c4ccco4)nn13)CCC2	4364798	NUSOZYWLELABQO-UHFFFAOYSA-N	293.248	3.497	0	30	CGAC	
CSc1cccc(N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)c1	100207731	MSIHFEYCONEUCG-KBPBESRZSA-N	287.384	3.254	0	30	CGAC	
N#Cc1c[nH]c2nc(SCc3ccccc3)ncc12	95642737	RIGPPWLNHWNDSO-UHFFFAOYSA-N	266.329	3.122	0	30	CGAC	
Nc1nccc(-c2ccc(Br)cc2Cl)n1	95935397	AAWAPANBKDJXNO-UHFFFAOYSA-N	284.544	3.142	0	30	CGAC	
COc1c(F)cc(Br)cc1SC	146226508	GWTVXDQHPJRHSP-UHFFFAOYSA-N	251.120	3.319	0	30	CGAC	
COc1c(NC(C)=O)ccc2c1Cc1ccccc1-2	2029743	BUGWBNQYWZPCFO-UHFFFAOYSA-N	253.301	3.225	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@H](C2CCNCC2)CC1	669371579	HZOUDVIGJAKDNZ-ZDUSSCGKSA-N	282.428	3.023	0	30	CGAC	
COC(=O)[C@@H]1O[C@@]1(C)/C=C/[C@H]1C(C)=CCCC1(C)C	6041219	WOCOGWMEEYJGLH-JRIYTLHUSA-N	264.365	3.256	0	30	CGAC	
CC(C)c1ccccc1C(=O)[C@H]1CCC[C@@H]1C(=O)O	83259874	VIYTWTNVNRXMME-KBPBESRZSA-N	260.333	3.494	0	30	CGAC	
CCOC(=O)c1c(N)sc2c1-c1ccccc1C2	69633	XUJFNCKOASSEEU-UHFFFAOYSA-N	259.330	3.078	0	30	CGAC	
NCc1cnc(-c2cccc(Br)c2)s1	40996519	PPLZELTYZZOBFK-UHFFFAOYSA-N	269.167	3.031	0	30	CGAC	
CCCCN(C)c1ccc(NC(=O)C(C)C)c(C(=O)O)c1	64588878	RWKPGUAOUPTMGZ-UHFFFAOYSA-N	292.379	3.216	0	30	CGAC	
Fc1ccc(N=c2ssnc2Cl)c(F)c1	254380005	CFHBCHPPTGZOPK-UHFFFAOYSA-N	264.709	3.369	0	30	CGAC	
C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CC[C@@H]2O)C[C@@H](O)CC4	5764504	IBHQSODTBQCZDA-PZAYZMLXSA-N	276.420	3.425	0	30	CGAC	in-vitro
FC(F)(F)c1ccc2nc(Br)ncc2c1	67172088	HEEFUZPUWUTFPU-UHFFFAOYSA-N	277.043	3.411	0	30	CGAC	
C[C@H]1CC(CC2C[C@@H](C)C(N)[C@H](C)C2)C[C@H](C)C1N	113293304	JHCBFGGESJQAIQ-KVHMDMLVSA-N	266.473	3.396	0	30	CGAC	
CCOC(=O)C[C@@H](F)c1ccc(Br)cc1	39247477	AJMMPVGJILBKBM-SNVBAGLBSA-N	275.117	3.413	0	30	CGAC	
C[C@H]1CC[C@@H](C)N1c1ccc(Br)nc1	238480951	JUUMMQFRNFSILH-DTORHVGOSA-N	255.159	3.221	0	30	CGAC	
COc1ccc2c(c1)O[C@H](c1ccccc1)C([N+](=O)[O-])=C2	21304633	DZSCQMGEHPHXJK-MRXNPFEDSA-N	283.283	3.447	0	30	CGAC	
CC(C)(C)c1ccc(-c2nnnn2-c2cccnc2)cc1	1045911	FPNONVBSZXMCAB-UHFFFAOYSA-N	279.347	3.022	0	30	CGAC	
CC(C)CN(CC(C)C)C(=S)NC(=O)c1ccccc1	2386890	POOZTTICQBYMAC-UHFFFAOYSA-N	292.448	3.315	0	30	CGAC	
N=C(NC(=O)c1ccc(Cl)cc1)c1cccs1	20230351	SJFJHHPFVXXQKS-UHFFFAOYSA-N	264.737	3.157	0	30	CGAC	
O=C(O)CCC(=O)c1ccc(-n2cc3ccccc3n2)cc1	33884609	QFQYOGZRSSOJCN-UHFFFAOYSA-N	294.310	3.073	0	30	CGAC	
Sc1nnc(NCCc2ccc(Cl)cc2)s1	100342	ZWHOBKYMRMDRDM-UHFFFAOYSA-N	271.798	3.135	0	30	CGAC	
O=C(Nc1cc(Cl)cc(Cl)c1)c1ccno1	121726	UHILGSFZUXPNBO-UHFFFAOYSA-N	257.076	3.234	0	30	CGAC	
CCCCc1nc(/C=C2\C(=O)Nc3ccccc32)c[nH]1	8568079	XRWYFDMNZFWJHJ-LCYFTJDESA-N	267.332	3.245	0	30	CGAC	
COC(=O)c1ccccc1N[C@H](O)C[C@H](C)c1ccccc1	96327741	AEARHBYNCLPVFQ-SUMWQHHRSA-N	299.370	3.397	0	30	CGAC	
CCC[C@H](C(=O)Nc1ccc2c(c1)ncn2C)n1cccc1	952963395	QCSGODUYBPLCFG-MRXNPFEDSA-N	296.374	3.355	0	30	CGAC	
CC1(C)CCCC(C)(C)N1C(=O)CNCc1ccccc1	90635691	UUNWYYVWDSDNMG-UHFFFAOYSA-N	288.435	3.346	0	30	CGAC	
Brc1nn([C@H]2CCCCO2)c2ccccc12	116404109	QWLOLRJEKXVXBN-LLVKDONJSA-N	281.153	3.498	0	30	CGAC	
CCCCCCNC(=O)N[C@@H](CC(=O)O)c1ccccc1	2144215	MYRFZQXMGOWGFL-AWEZNQCLSA-N	292.379	3.082	0	30	CGAC	
O=C1C[C@H]2Sc3ccccc3N=C2N1Cc1ccccn1	59603054	NOOIBKUSOGAYSK-CQSZACIVSA-N	295.367	3.018	0	30	CGAC	
FC(F)(F)Oc1cc(Br)cnc1Cl	238525463	KXMUIOXQTCXHSL-UHFFFAOYSA-N	276.439	3.396	0	30	CGAC	
CCn1nc(C)cc1-c1nnc(-c2ccc(C)cc2)o1	4394490	IHWDRLRKSDLWCY-UHFFFAOYSA-N	268.320	3.237	0	30	CGAC	
COCOc1ccc(Cl)cc1Br	22001304	JGBXJHJKMUVZKL-UHFFFAOYSA-N	251.507	3.085	0	30	CGAC	
O=C(NC(=S)Nc1ccc2c(c1)CCC2)c1ccccc1	69964	FQBDJDUPSVHSLI-UHFFFAOYSA-N	296.395	3.302	0	30	CGAC	
COCCCOc1cc(C)c(Br)c(C)c1	234616331	KNKUQTDWFZPSSB-UHFFFAOYSA-N	273.170	3.481	0	30	CGAC	
O=C(NCc1csc(-c2cccs2)n1)c1ccco1	131580	WWZQQSLZTCYVFE-UHFFFAOYSA-N	290.369	3.395	0	30	CGAC	
COc1c2c(c(C(=O)O)c3ccncc13)CC(C)(C)C2	1721683	FSBVQCVHOXXMGN-UHFFFAOYSA-N	271.316	3.066	0	30	CGAC	biogenic
COc1ccc2nc(CNc3ccccc3)[nH]c2c1	86576094	DDWJCDANZNOLKD-UHFFFAOYSA-N	253.305	3.184	0	30	CGAC	in-vitro
CC(=O)CC[C@@H]1C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]21	197540031	IUVFRVBMKOCTCP-VURCRSAKSA-N	292.419	3.138	0	30	CGAC	
O=C(Oc1ccc(Cl)cc1Cl)c1csnn1	106149	VDMNVTSOEBIBQR-UHFFFAOYSA-N	275.116	3.064	0	30	CGAC	
Cc1ccc(Cl)cc1N1C(=O)CC(C)(C)CC1=O	2147734	CRFBVWPRZYQREK-UHFFFAOYSA-N	265.740	3.328	0	30	CGAC	
CC(C)(C)OC(=O)NC(=N)c1cc2ccc(O)cc2s1	238117843	FCLIJWIICXSTGL-UHFFFAOYSA-N	292.360	3.457	0	30	CGAC	
CCOP(=O)(CC(=O)N[C@H](C)c1ccccc1)OCC	200592529	UPAKRWBXCJUTFZ-GFCCVEGCSA-N	299.307	3.130	0	30	CGAC	
CC1=C(O)C(=O)O[C@H]1c1c(Cl)cccc1Cl	20421194	CGAQCWBDRHQLJB-SNVBAGLBSA-N	259.088	3.423	0	30	CGAC	
CC(C)SC(=O)c1scc(S(C)(=O)=O)c1Cl	96292	WFMKRNSMVSGMJS-UHFFFAOYSA-N	298.838	3.087	0	30	CGAC	
CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccs1	154862	OGINWZMXLFDCDB-UHFFFAOYSA-N	295.429	3.347	0	30	CGAC	
Cc1ccc2oc(=O)n(Cc3ccc(F)cc3)c2c1	148223	PEXSLZOSFZOKCG-UHFFFAOYSA-N	257.264	3.090	0	30	CGAC	
Cc1cc(C(=O)N2CCC[C@H]2c2cccc(F)c2)no1	21791372	FBSPICNSSVNHRN-AWEZNQCLSA-N	274.295	3.099	0	30	CGAC	in-vitro
CN(C)CCN(Cc1cc2ccccc2o1)c1ccccn1	1405	WMUOPVGLPLDJIX-UHFFFAOYSA-N	295.386	3.396	0	30	CGAC	in-man
CCOc1ccc(-c2nc(Cl)cc(N3CC3)n2)cc1	33875393	HVKYRQBRQHLTOL-UHFFFAOYSA-N	275.739	3.016	0	30	CGAC	
CC1(C)C(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)[C@H]21	334163833	LGGQTDSTIKJAFO-UONOGXRCSA-N	287.359	3.013	0	30	CGAC	
Cc1cc(OC(=O)c2ccno2)cc(C)c1Cl	122796	DRCATOGQKDHGAM-UHFFFAOYSA-N	251.669	3.164	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC(c2ccc(CO)cc2)CC1	72233164	YPAVHCJZNOTJLF-UHFFFAOYSA-N	291.391	3.293	0	30	CGAC	
COC(=O)c1cccc2cc(O)cc(Br)c12	216304169	AJMONFOJLWJIMC-UHFFFAOYSA-N	281.105	3.095	0	30	CGAC	
O=C(O)CC1(CC(=O)NCc2ccccc2)CCCCC1	105662	UYUHJUJGYSGXEN-UHFFFAOYSA-N	289.375	3.118	0	30	CGAC	
Nc1nc(SC2c3ccccc3-c3ccccc32)n[nH]1	126847	VKFYFDJESZWKEQ-UHFFFAOYSA-N	280.356	3.249	0	30	CGAC	
Cc1ccccc1[C@@H](OCC(=O)O)c1ccccc1	3650119	MYGBSFSFRKTQRM-INIZCTEOSA-N	256.301	3.186	0	30	CGAC	
CCCCOC(=O)c1cc(OC(F)F)ccc1F	521399527	WEYOZQRUODGMMH-UHFFFAOYSA-N	262.227	3.384	0	30	CGAC	
O=C(c1ccccc1)c1ccnc(-c2ccccn2)c1	2524934	FLBATFCUHZCCCS-UHFFFAOYSA-N	260.296	3.375	0	30	CGAC	
C[C@H](O)c1cc(Br)ccc1Br	40245351	IGWSQRWTHJDQPK-YFKPBYRVSA-N	279.959	3.265	0	30	CGAC	
Cc1cc2occ(Br)c(=O)c2cc1C	95935308	ZSDOKJQMJXSKFW-UHFFFAOYSA-N	253.095	3.172	0	30	CGAC	
CCn1cc(C(=O)O)c(=O)c2c(-c3ccccc3)csc21	35570249	VKKWUKXDDBBXMW-UHFFFAOYSA-N	299.351	3.448	0	30	CGAC	
OCc1cccc(OCc2ccc(F)cc2F)c1	50885052	LPKXSIVJQUZIAN-UHFFFAOYSA-N	250.244	3.036	0	30	CGAC	
O=C(O)[C@@H](CC(F)(F)F)c1cccc(Cl)c1	86366556	QBKXGYYEJVVNPE-QMMMGPOBSA-N	252.619	3.461	0	30	CGAC	
COC1=CC(=O)OC1=CNc1ccc(Cl)cc1Cl	2265276372	FDZSRPJSRXVRRL-UHFFFAOYSA-N	286.114	3.334	0	30	CGAC	
Cc1cnc(CC(=O)c2ccc(Cl)cc2Cl)[nH]1	82027683	BWMORRHAXJRMRI-UHFFFAOYSA-N	269.131	3.450	0	30	CGAC	
Cc1csc2c(NCCc3ccccn3)ncnc12	82168	SAJFZMXUMVTDSS-UHFFFAOYSA-N	270.361	3.049	0	30	CGAC	
CCOC(=O)c1cc(OCC)c(OCC)cc1OCC	2509903	ZEYJBLYNMNHZGJ-UHFFFAOYSA-N	282.336	3.059	0	30	CGAC	
O=C(O)CCCC(=O)Nc1cc(Cl)cc(Cl)c1	100983	IMFWILUSTVYLEX-UHFFFAOYSA-N	276.119	3.187	0	30	CGAC	
O=C(Cl)[C@H](C(=O)Oc1ccccc1)c1ccccc1	111868497	MCVBDJMXSHYJAZ-CYBMUJFWSA-N	274.703	3.141	0	30	CGAC	
O=S(=O)(Nc1ccc2ccccc2n1)c1cccs1	152041	OKHCYIHOZYMMFZ-UHFFFAOYSA-N	290.369	3.097	0	30	CGAC	
CCCCN(CCCC)Cn1nnc2ccccc21	5309079	CODGFEFCDWSFSV-UHFFFAOYSA-N	260.385	3.291	0	30	CGAC	
O=C1CCC(c2ccccc2)(c2ccccc2)[C@H]2CNC[C@@H]12	11686265	WYBVWRBMKAWGRK-MSOLQXFVSA-N	291.394	3.171	0	30	CGAC	
CC(C)(C)N1CC[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1	70299938	OXUQCZJNJPLSAY-OLZOCXBDSA-N	270.779	3.352	0	30	CGAC	in-vitro
Nc1ncc(-c2ccccc2)nc1Cc1ccccc1	38387203	HNGMHWCZZWCBON-UHFFFAOYSA-N	261.328	3.317	0	30	CGAC	
NC[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@H]2C[C@H]1[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21	256319358	RIZITHXTPOYYMA-OJVQVDCNSA-N	257.421	3.146	0	30	CGAC	
CCOC(=O)c1ccccc1-c1ccc2c(c1)OCO2	44138124	MNIPXCOBNIXVFL-UHFFFAOYSA-N	270.284	3.259	0	30	CGAC	
CC(C)(C)OC(=O)Nc1ccccc1CCC(=O)O	60308782	OXMFLNWMXGZFPZ-UHFFFAOYSA-N	265.309	3.051	0	30	CGAC	
COc1cccc2c1SCc1ccccc1[C@@H]2CC(N)=O	347765	WKZHDKMHJAWMNR-AWEZNQCLSA-N	299.395	3.308	0	30	CGAC	
Clc1ccc(-c2cncn2N2CCCCC2)cc1	143408	OWMNHXCIESYRPV-UHFFFAOYSA-N	261.756	3.325	0	30	CGAC	
Cc1ccc(NC(=O)C(C)C)cc1C1CCNCC1	21304124	ZNEKKOIVYSWXPJ-UHFFFAOYSA-N	260.381	3.057	0	30	CGAC	
CC(C)(C)NC(=O)Oc1noc2cc(Cl)ccc12	75918	MXZXPGCLURICHB-UHFFFAOYSA-N	268.700	3.368	0	30	CGAC	
CN(C)C=C1Cc2c(Cl)cc(Cl)cc2C1=O	12861229	GDKVVQLXMBFLII-UHFFFAOYSA-N	256.132	3.178	0	30	CGAC	
O=C(Cc1nc2ccccc2s1)c1cccnc1	36890019	QGZZDGINHFOIBP-UHFFFAOYSA-N	254.314	3.117	0	30	CGAC	
COC(=O)c1cc2c(Cl)ccc(Br)c2[nH]1	145148819	SOCIOFXLZISPIA-UHFFFAOYSA-N	288.528	3.370	0	30	CGAC	
COc1cc2c(cc1OC)[C@H](C1CCCCC1)NCC2	11598984	WCIGAVRPVAPXAG-KRWDZBQOSA-N	275.392	3.471	0	30	CGAC	
C[C@H](Oc1cncc(Cl)n1)c1cccc(F)c1	38526372	AEKVMDSKMIBDKH-QMMMGPOBSA-N	252.676	3.409	0	30	CGAC	
CCN[C@@H](CSCC)Cc1ccc(F)cc1F	87105925	VGNLBIZJFSJUKD-GFCCVEGCSA-N	259.365	3.239	0	30	CGAC	
O=C(O)[C@H]1C[C@@]12CCCc1ccc(Br)cc12	257867682	AGOSLVFYJGUROH-DGCLKSJQSA-N	281.149	3.128	0	30	CGAC	
O=C1OCc2ccc(NC(=O)c3sccc3Cl)cc21	146632	LHUVROZWOLCCIK-UHFFFAOYSA-N	293.731	3.324	0	30	CGAC	
CC(=O)Nc1cc2cc(Cl)cc(Cl)c2oc1=O	5832905	WRAZBBNACYLGEC-UHFFFAOYSA-N	272.087	3.058	0	30	CGAC	
C[C@H](c1ccccc1)c1ccc(OP(=O)(O)O)cc1	38647842	GOQMSORPLCOQCQ-LLVKDONJSA-N	278.244	3.310	0	30	CGAC	
CN(C)C=Cc1ncc(C(F)(F)F)cc1Cl	33751309	YICDEAOTMWXASA-UHFFFAOYSA-N	250.651	3.286	0	30	CGAC	
CC(=O)Oc1cccc(CC(=O)c2cccnc2Cl)c1	197156401	FVQWWDQWZNIXAR-UHFFFAOYSA-N	289.718	3.086	0	30	CGAC	
O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1Cc1ccccc1	146098892	VGJHMAVFQJLHKA-QZTJIDSGSA-N	295.382	3.062	0	30	CGAC	
C[C@@H](CC(=O)O)CC(=O)Nc1ccccc1C(C)(C)C	1046343	AVWCTFLTCIQAJO-LLVKDONJSA-N	277.364	3.424	0	30	CGAC	
CCOC(=O)Cc1nc2ccccc2n1-c1ccccc1	39215925	IDPBYORYOYWCCD-UHFFFAOYSA-N	280.327	3.131	0	30	CGAC	
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2C1	102946236	SEABTZUWZMLOGN-WQAKAFBOSA-N	277.751	3.266	0	30	CGAC	
O=C(Nc1ccc2c(c1)OCCO2)Nc1cccs1	152760	FSZVKQINGQCDCT-UHFFFAOYSA-N	276.317	3.163	0	30	CGAC	
CC(C)(C)OC(=O)N1CCOC[C@@H]1c1cccc(F)c1	521398986	LFHIKWHIMKDSJZ-CYBMUJFWSA-N	281.327	3.134	0	30	CGAC	
C[C@@H]1CC[C@@H](NCCCNC(=O)OC(C)(C)C)C[C@H]1C	238856813	XCIRHOITTUMSKX-MGPQQGTHSA-N	284.444	3.316	0	30	CGAC	
O=S1(=O)C[C@@H](Sc2cccs2)c2ccccc21	169908	SXNMELIPUBXGDT-SNVBAGLBSA-N	282.411	3.369	0	30	CGAC	
COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C	14767810	KRQHZFHWEAJPNO-UHFFFAOYSA-N	274.316	3.319	0	30	CGAC	biogenic,in-vitro
FC(F)(F)Oc1cnc(Cl)cc1Br	238541849	IOKJABUEPUCKDS-UHFFFAOYSA-N	276.439	3.396	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H]2Nc3ccc(F)cc3[C@H]2C1	238102188	HBXJRJXMRBLFIQ-OCCSQVGLSA-N	292.354	3.344	0	30	CGAC	
CCOc1ncnc2c1sc1nc(C)cc(C)c12	159152	SOOIODBNUUYWGS-UHFFFAOYSA-N	259.334	3.255	0	30	CGAC	
O=C(Nc1ccc(F)cc1F)C(=S)NC1CCCCC1	172856	MZXXSJDREOQWNJ-UHFFFAOYSA-N	298.358	3.153	0	30	CGAC	
O=C1Nc2ccc(Cl)cc2C(=O)[C@]1(F)c1ccccc1	134280	ABKYNXIZRURNEI-OAHLLOKOSA-N	289.693	3.340	0	30	CGAC	
CCN(CC)CCCC(=O)Nc1c(C)cc(C)cc1OC	5846698	ZUAXNSKHVGJNKT-UHFFFAOYSA-N	292.423	3.373	0	30	CGAC	
CC[C@H](C)OC(=O)COc1ccc(Cl)cc1C	33605567	LWONKMHYBQQECY-JTQLQIEISA-N	256.729	3.369	0	30	CGAC	
COc1cc2c(Br)cccc2nc1C	642885562	AVUJOWCEEMNJRL-UHFFFAOYSA-N	252.111	3.314	0	30	CGAC	
O=S1(=O)C=C[C@H](Sc2ccc(Cl)c(Cl)c2)C1	1857793001	YWBWKVMYNYBKKT-QMMMGPOBSA-N	295.212	3.396	0	30	CGAC	
Cc1cc(Nc2ccc3c(c2)CCCC3)c(C(=O)O)c(O)n1	584880370	GWVKDODCXMGSHN-UHFFFAOYSA-N	298.342	3.416	0	30	CGAC	in-vitro
O=C(NCC[C@H]1CC1(Cl)Cl)Nc1ccccc1	142100	CYOADUWVWUWXDC-VIFPVBQESA-N	273.163	3.392	0	30	CGAC	
COc1ccc2c(=O)cc(-c3cccc(O)c3)oc2c1OC	6018718	MDLMHUNSQBZPAM-UHFFFAOYSA-N	298.294	3.183	0	30	CGAC	
COc1ccccc1CN[C@H]1CCCN[C@@H]1c1ccccc1	22933032	DTQNEFOKTXXQKV-PKOBYXMFSA-N	296.414	3.278	0	30	CGAC	
CCOC(=O)[C@@H]1CCN1C(c1ccccc1)c1ccccc1	32207308	XUPWBUFVHLNUNE-KRWDZBQOSA-N	295.382	3.413	0	30	CGAC	
C[C@@]1(N)CN(Cc2ccccc2)C[C@H]1c1ccccc1	675050813	NQFSZYGMWRMDPR-ZWKOTPCHSA-N	266.388	3.003	0	30	CGAC	
CN1CC[C@@H]2c3ccccc3Cc3ccccc3N2C1	33985427	BNRNHNFZHLZLQQ-GOSISDBHSA-N	264.372	3.432	0	30	CGAC	
CSc1cccc(N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)c1	100207725	MSIHFEYCONEUCG-UONOGXRCSA-N	287.384	3.254	0	30	CGAC	
FC(F)(F)[C@@]1(c2cccc(Br)c2)CCNC1	118239863	PNBDYHQCHLBUHI-JTQLQIEISA-N	294.114	3.243	0	30	CGAC	
C[C@@H]1CN(Sc2nc3ccccc3s2)C[C@@H](C)O1	6031226	DNPSGCQXSGVQSK-NXEZZACHSA-N	280.418	3.413	0	30	CGAC	
CN1[C@H]2CC[C@H]1CC(NC(=O)Nc1ccc(Cl)cc1)C2	100244170	UCONDIYYCXHYIC-KBPBESRZSA-N	293.798	3.087	0	30	CGAC	
CC(=O)NC(=S)N(c1ccccc1)c1ccccc1	33650256	OIEDPILTLBMANW-UHFFFAOYSA-N	270.357	3.246	0	30	CGAC	
CCN1CC[C@H](OC(=O)Nc2cc(C)ccc2Cl)C1	2000678	GUUQRTQBGHEJFZ-NSHDSACASA-N	282.771	3.291	0	30	CGAC	
c1ccc(CSc2nnc(-c3cnccn3)s2)cc1	127599	KHJKJOHJWSZGAB-UHFFFAOYSA-N	286.385	3.287	0	30	CGAC	
COC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1	140279805	UOWBHNVPNLWAEH-UHFFFAOYSA-N	293.326	3.085	0	30	CGAC	
O=C(O)C1(c2ccc(C(F)(F)F)c(F)c2)CCC1	1536062547	UAVTUDOLZQUNGP-UHFFFAOYSA-N	262.202	3.351	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccccc1	39127953	HNDZHKHZJFMDRO-ZDUSSCGKSA-N	277.364	3.465	0	30	CGAC	
CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1CCN	390822127	HJOHGQJEJQKPIL-ZDUSSCGKSA-N	276.380	3.092	0	30	CGAC	
Sc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1	66874	ILYMAYIMSFDCHD-UHFFFAOYSA-N	288.763	3.271	0	30	CGAC	
Cc1ccc(-c2cc(Cc3ccccc3)c(=O)[nH]n2)cc1	13657777	MNKMJKIMSHZRIB-UHFFFAOYSA-N	276.339	3.336	0	30	CGAC	
COc1ccc2c(c1)CC[C@H]1CN(Cc3ccccc3)N=C21	36049451	TYRRPWIKZKTXME-INIZCTEOSA-N	292.382	3.478	0	30	CGAC	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1Br	135629282	PAEWSWGZVGNPIV-UHFFFAOYSA-N	298.136	3.116	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@]2(CNc3ccccc32)C1	110915427	FMGZXWBENJECHC-KRWDZBQOSA-N	288.391	3.381	0	30	CGAC	
CCOC(=O)[C@@H]1CCC[C@@H](N[C@H](C)c2ccccc2)C1	126119057	WNPOMOWZNABIGR-FVQBIDKESA-N	275.392	3.459	0	30	CGAC	
O=C1O[C@H](c2cccc(O)c2)Sc2ccccc21	1699342	OCKPKHNGOMRNNC-AWEZNQCLSA-N	258.298	3.354	0	30	CGAC	
CCOC(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21	33900362	SVSPWSGRYYFKMF-LRDDRELGSA-N	299.326	3.293	0	30	CGAC	
O=C(NCc1ccccc1)c1csc(-c2cccnc2)n1	172446	TWOJOXHYLSXFCJ-UHFFFAOYSA-N	295.367	3.135	0	30	CGAC	
COC(=O)c1cccc([C@@H](N)c2ccc(Cl)cc2)c1	72233123	QMKJZRQIQRSLPU-AWEZNQCLSA-N	275.735	3.175	0	30	CGAC	
Cc1cccc(NC(=O)c2cccs2)c1C(=O)O	151782	XBXBRCUVOJFMJZ-UHFFFAOYSA-N	261.302	3.007	0	30	CGAC	
COC(=O)Cc1ccc(OCC2CCCCC2)cc1	32163356	POIWXNWRDGTRTM-UHFFFAOYSA-N	262.349	3.361	0	30	CGAC	biogenic
NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl	78914	KIOXXESLIGTOSR-UHFFFAOYSA-N	283.114	3.280	0	30	CGAC	
COc1ccc2c(Br)c(O)ccc2c1	8699979	BSHJGFUJGRDAAS-UHFFFAOYSA-N	253.095	3.317	0	30	CGAC	
CC(F)(F)[C@@](O)(c1ccccc1)n1cnc2ccccc21	299754626	CCLKUFXPUFPHIY-INIZCTEOSA-N	288.297	3.385	0	30	CGAC	
Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1	172949	BRVVCUWBOIMQEF-UHFFFAOYSA-N	288.709	3.487	0	30	CGAC	
FC(F)Oc1cnc(Cl)c(Br)c1	306824733	UZNVLQXBSPDMFN-UHFFFAOYSA-N	258.449	3.099	0	30	CGAC	
O[C@H]1CCCC[C@H]1Nc1ccccc1Br	37691223	UHHFUTFRKBIWMJ-NEPJUHHUSA-N	270.170	3.165	0	30	CGAC	in-vitro
CCCN(CCC)CC(=O)Oc1c(C)cccc1C	95787534	NVFSALHKFAFCSN-UHFFFAOYSA-N	263.381	3.331	0	30	CGAC	
COC(=O)c1cccc(Cn2cnc(Cl)c2Cl)c1	95630557	FQFIMFRRRMAAOP-UHFFFAOYSA-N	285.130	3.025	0	30	CGAC	
Cc1c(O)ccc(Sc2ccc(O)c(C)c2O)c1O	6069026	IQPFAEANKOAQPX-UHFFFAOYSA-N	278.329	3.277	0	30	CGAC	
Oc1cc(C(F)(F)F)nc2[nH]nc(-c3cccs3)c12	8648471	XOTMQNWPSJBHQJ-UHFFFAOYSA-N	285.250	3.411	0	30	CGAC	
CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1	1189	TZWKUQDQKPYNLL-UHFFFAOYSA-N	255.745	3.407	0	30	CGAC	in-man
CCOC(=O)c1sc(N)nc1-c1cc(C)ccc1C	111853543	WMEMRNCQWBGHIB-UHFFFAOYSA-N	276.361	3.186	0	30	CGAC	
OCc1cc(F)cc(C(F)(F)F)c1Br	575689847	INEIKQLDMUAZTA-UHFFFAOYSA-N	273.023	3.099	0	30	CGAC	
Brc1c[nH]c2ccnc(Br)c12	14986213	XLYNOUQRLSJSII-UHFFFAOYSA-N	275.931	3.088	0	30	CGAC	
CCOC(=O)c1sc(-c2ccnc(CC)c2)nc1C	15042332	AHSFATUCBIHAKX-UHFFFAOYSA-N	276.361	3.253	0	30	CGAC	
C[C@@H](Cc1ccccc1)NCC[C@@H](O)COc1ccccc1	33826697	ARHCKRDCLIPREX-FUHWJXTLSA-N	299.414	3.037	0	30	CGAC	
CSc1nsc(SC)c1C(=O)OC(C)C	32266851	YJFNYALUVRVPMN-UHFFFAOYSA-N	263.409	3.152	0	30	CGAC	
Fc1ccccc1Cc1nnc(Br)s1	71051574	PRFZDKLTMIPVLC-UHFFFAOYSA-N	273.130	3.031	0	30	CGAC	in-vitro
CCn1c(C)cc(=O)c(C(=O)O)c1-c1ccc(Cl)cc1	31458527	GQFJDWYHPRLNHR-UHFFFAOYSA-N	291.734	3.195	0	30	CGAC	in-vitro
CSCC(CSC)OC(=O)Nc1ccccc1	140799	JKEXAXBSBKJPCR-UHFFFAOYSA-N	271.407	3.330	0	30	CGAC	
Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O	61627406	UWGVHVMPUHRUNY-UHFFFAOYSA-N	270.210	3.102	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@H](c1csc(N)n1)C(C)(C)C	1535932936	GOBSYBVZZWZMML-VIFPVBQESA-N	285.413	3.337	0	30	CGAC	
CCOC(=O)C(F)(F)Oc1c(F)cc(Cl)cc1F	725240364	GQNXQWLXBWPJGI-UHFFFAOYSA-N	286.608	3.153	0	30	CGAC	
COc1cc([C@@H]2Nc3ccccc3O2)cc(OC)c1OC	144666	KFYZVOPVUIDQFV-MRXNPFEDSA-N	287.315	3.216	0	30	CGAC	
Cc1ccc(S(=O)(=O)C/C=C/c2ccccc2)cc1	9142735	YQJJXNLVPNKFCQ-VMPITWQZSA-N	272.369	3.482	0	30	CGAC	
COc1cc(O)cc2c1CC[C@@H](c1ccccc1)O2	5662684	UNCVBXFEZHBZKN-AWEZNQCLSA-N	256.301	3.467	0	30	CGAC	endogenous,in-man
Cc1c(Br)ccc2c1OC(F)(F)O2	147757693	ZQGDTIYYEFNNBV-UHFFFAOYSA-N	251.026	3.079	0	30	CGAC	
Cc1ccc2cccc(I)c2n1	134801	BQDFJQJUKJCCHO-UHFFFAOYSA-N	269.085	3.148	0	30	CGAC	
O=S(=O)(Cc1cccc(Cl)c1)c1cccs1	96473	HMORYUSHFKJEPL-UHFFFAOYSA-N	272.778	3.375	0	30	CGAC	
Clc1ccc(-n2nnnc2-c2cccnc2)c(Cl)c1	92116	GSFPNOGGYUVEHH-UHFFFAOYSA-N	292.129	3.031	0	30	CGAC	
C[C@@H](OC(=O)c1cccc(Cl)c1)c1ccc[n+](C)c1	136719	LOHVXYBNTCZGRG-LLVKDONJSA-N	276.743	3.083	0	30	CGAC	
CC(=O)c1nnn(-c2cc(Cl)ccc2Cl)c1C	141917	NHIVHFOGYWIING-UHFFFAOYSA-N	270.119	3.085	0	30	CGAC	
C[C@H](CC(O)(c1ccccc1)c1ccccc1)N(C)C	6036148	WJUQNVPPDLPDQX-OAHLLOKOSA-N	269.388	3.263	0	30	CGAC	
Nc1ccc2cc(-c3nc4ccccc4o3)cnc2n1	37593678	PVCNZHRBNULTPH-UHFFFAOYSA-N	262.272	3.020	0	30	CGAC	
CC(=O)CSC(=O)c1c(-c2ccccc2)noc1C	80362	FDPHZNIBBZLLGE-UHFFFAOYSA-N	275.329	3.112	0	30	CGAC	
COc1ccc(C[C@]2(C)N=C(c3ccccc3)OC2=O)cc1	22062354	OVPKTKFTTJKXLN-SFHVURJKSA-N	295.338	3.000	0	30	CGAC	in-vitro
O=C1c2c(Cl)cc(Cl)cc2OC[C@@H]1n1ccnc1	39139950	CZVYCCDLIGGKML-VIFPVBQESA-N	283.114	3.006	0	30	CGAC	
CCOc1cc([C@H]2O[C@H](C)CC(C)(C)O2)ccc1O	5863170	RTAZBUSLAYSJCD-YGRLFVJLSA-N	266.337	3.394	0	30	CGAC	
N=C(N)c1ccc(COc2ccc(Cl)cc2)cc1	19489133	AIHOQFFRTZKUNW-UHFFFAOYSA-N	260.724	3.203	0	30	CGAC	
CC1(C)CC(=O)Cc2ccc(Br)cc21	141124947	UHOHVSOTEMCNSO-UHFFFAOYSA-N	253.139	3.242	0	30	CGAC	
O=C1C(=NO)c2ccccc2N1Cc1ccc(Cl)cc1	254821465	PBJCYTPZBTYTFZ-UHFFFAOYSA-N	286.718	3.065	0	30	CGAC	
Brc1nn2cc(C3CCCC3)nc2s1	54078679	LSSCXGZTACARAV-UHFFFAOYSA-N	272.171	3.211	0	30	CGAC	in-vitro
COc1ccc2c(c1)CC[C@@H](NCc1ccccc1)C2	28865395	GFDOAIWLOJWLBQ-QGZVFWFLSA-N	267.372	3.342	0	30	CGAC	
CC(=O)c1ccc(-n2cnc(C)c2)c(Br)c1	716911617	FJISRSFHBVCRNI-UHFFFAOYSA-N	279.137	3.146	0	30	CGAC	
Fc1cc(Br)c(Br)c2cn[nH]c12	952959012	NTOLIPVQWBIACF-UHFFFAOYSA-N	293.921	3.227	0	30	CGAC	
COc1ccccc1NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2	102933975	YLODUWWXUHSXKV-GMXVVIOVSA-N	276.405	3.170	0	30	CGAC	
COc1ccccc1CN[C@H]1C[C@H]1c1ccccc1	44423846	JYSZLOJJRAJVHI-HOTGVXAUSA-N	253.345	3.341	0	30	CGAC	in-vitro
O=C(O)C12CC(c3ccc(C(F)(F)F)cc3)(C1)[C@@H]2F	2265384641	DHMDVNQSZMOZJN-GCVQQVDUSA-N	274.213	3.160	0	30	CGAC	
Brc1cncc2c1cnn2-c1ccccc1	95616787	NPAFJILJIXIRNG-UHFFFAOYSA-N	274.121	3.183	0	30	CGAC	
O=C(NC(=O)c1ccccc1)Oc1ccc(Cl)cc1	92416	UHWRBFFGOVYSNO-UHFFFAOYSA-N	275.691	3.269	0	30	CGAC	
CC(=O)O[C@@]1(C)CCCC(C)(C)[C@]12CC[C@@H](C)O2	6031051	LTAWGWRPOGXHBD-BYCMXARLSA-N	254.370	3.456	0	30	CGAC	
O=C(Nc1nc2ccsc2c(=O)s1)c1cccs1	119548	UYABJICFUFATTB-UHFFFAOYSA-N	294.382	3.032	0	30	CGAC	
N[C@@H](CSC[C@H](N)c1ccccc1)c1ccccc1	204950085	CRMSZVVODPFNDK-HOTGVXAUSA-N	272.417	3.120	0	30	CGAC	
CC(=O)c1ccc2sc(-c3ccc(C(N)=O)cc3)nc2c1	2005980	BQNBYMWITANTPB-UHFFFAOYSA-N	296.351	3.265	0	30	CGAC	
CCN1CCC[C@H](OC(=O)Nc2ccccc2C)C1	2010073	UMCNJMVTYNYAGF-ZDUSSCGKSA-N	262.353	3.028	0	30	CGAC	
CCOC(=O)CC[C@H]1CCCCN1C(=O)OC(C)(C)C	34573369	KAOHOKXHLIOZPO-GFCCVEGCSA-N	285.384	3.119	0	30	CGAC	
CCCC1COC(c2cc(F)c(C(=O)O)c(F)c2)OC1	149314682	MTCNWXLVGSWDOS-UHFFFAOYSA-N	286.274	3.125	0	30	CGAC	
COc1cc(SC)ccc1-c1nc2ccncc2[nH]1	13282264	DNCRQPWXCICAHX-UHFFFAOYSA-N	271.345	3.355	0	30	CGAC	
O=C(O)c1ccc(OCCCCCCCCO)cc1	16697995	LRASJGAVDXWHOV-UHFFFAOYSA-N	266.337	3.097	0	30	CGAC	
CC(C)(C)OC(=O)NC[C@@H]1CCCC2(CCC2)C1=O	1535647233	FHXBCDBEIIABFY-NSHDSACASA-N	267.369	3.051	0	30	CGAC	
c1ccc(CN2CCC[C@H](CCc3cnc[nH]3)C2)cc1	141724183	DMJWYEBXFILBND-MRXNPFEDSA-N	269.392	3.255	0	30	CGAC	
CCCc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1	100219	UJQKXFDJWFBOMP-UHFFFAOYSA-N	294.354	3.305	0	30	CGAC	
COc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1	6490915	OSAYYWYKHRPJSS-UHFFFAOYSA-N	298.367	3.365	0	30	CGAC	
CCOC(=O)Cc1ccc(-c2ccccc2OC)cc1	44138184	VVSNUNWAIOJIGZ-UHFFFAOYSA-N	270.328	3.468	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@H](CC[C@H]2CCCNC2)C1	211624923	OLXHEJNBRXEFMX-HUUCEWRRSA-N	296.455	3.413	0	30	CGAC	
CCN(CCOC(=O)c1ccccc1)c1ccc(C=O)cc1	5139586	TYZURZJBRCXDGB-UHFFFAOYSA-N	297.354	3.182	0	30	CGAC	
S=C(Nc1ccc2[nH]ccc2c1)N[C@H]1C[C@H]2C=C[C@H]1C2	100401980	CBJWHZYZWJAYBY-PGUXBMHVSA-N	283.400	3.419	0	30	CGAC	
Cc1cc(C)c(Nc2nnc(S)s2)c(C)c1	97175	OXBWZWBKTDGRNV-UHFFFAOYSA-N	251.380	3.496	0	30	CGAC	
Fc1ccc(-c2nc([C@@H]3CCCCCN3)no2)cc1	95829339	CKFFEVRZUVBUMZ-LBPRGKRZSA-N	261.300	3.080	0	30	CGAC	in-vitro
COc1cc(C(=O)O)[nH]c1-c1ccc(Cl)cc1	254286830	CHAQUEKLYDKLEA-UHFFFAOYSA-N	251.669	3.042	0	30	CGAC	
COc1cc([C@@H]2O[C@@H](C)CC(C)(C)O2)ccc1O	6037389	CIOMDFVGRMKKNB-TVQRCGJNSA-N	252.310	3.003	0	30	CGAC	
F[C@H](c1ccc(Br)cn1)C(F)(F)F	142596617	KCANCJTXSLTOBT-ZCFIWIBFSA-N	258.012	3.417	0	30	CGAC	
CC1=NN(c2cc(Cl)cc(Cl)c2)C(=O)CC1	91491	UOWYBAJJGKPYQC-UHFFFAOYSA-N	257.120	3.496	0	30	CGAC	
Nc1cc(Cl)c2ccc(Br)cc2n1	34216309	MZELRJFWXXYUIM-UHFFFAOYSA-N	257.518	3.233	0	30	CGAC	
CC(C)(C)c1cnc2ccc(Br)cn12	228008251	IZLCLSUHMSDRLT-UHFFFAOYSA-N	253.143	3.394	0	30	CGAC	
Cc1csc2c(SC[C@@H](O)C(F)(F)F)ncnc12	1034422	PDZSQACRORQTHG-ZCFIWIBFSA-N	294.323	3.015	0	30	CGAC	
Cn1c(=O)c(N)c(-c2ccccc2)c2cc(Cl)ccc21	6072337	GHUMMQSCMAWOQZ-UHFFFAOYSA-N	284.746	3.441	0	30	CGAC	in-vitro
FC(F)(F)c1nn([C@H]2CCCCO2)cc1Br	95642593	IFOQDCIJCOHTRK-SSDOTTSWSA-N	299.090	3.364	0	30	CGAC	
O=C1C2CCN(CC2)[C@@]12C[C@H]2c1ccc(C(F)(F)F)cc1	59607567	MMMYWHJDJNRVGE-DZGCQCFKSA-N	295.304	3.226	0	30	CGAC	
O=S(=O)(C=Cc1ccccc1)Nc1ccc(F)cc1	2265336324	XMABHOFNENDQOQ-UHFFFAOYSA-N	277.320	3.238	0	30	CGAC	
O=C1CCC(c2ccccc2)(c2ccccc2)[C@H]2CNC[C@H]12	1493191	WYBVWRBMKAWGRK-ROUUACIJSA-N	291.394	3.171	0	30	CGAC	
COCC[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)o1	95221017	FOQBCEGCEOQFOV-LLVKDONJSA-N	269.341	3.190	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N1CCc2c(N)ccc(Cl)c2C1	259377244	MKMPHFUPDMZDTL-UHFFFAOYSA-N	282.771	3.215	0	30	CGAC	
O=C1Nc2ccccc2/C1=C/c1ccc2c(c1)CCO2	1034489	KPDJMHZKJOMUAZ-UVTDQMKNSA-N	263.296	3.114	0	30	CGAC	
CC(=O)Nc1cccc2c3ccccc3n(C(C)=O)c12	223103623	PTSKYMVFVQBXRA-UHFFFAOYSA-N	266.300	3.413	0	30	CGAC	
CCCCOC(=O)CC[C@@H](C)CC(=O)OCCCC	32234398	JIZBKLUGLZMRMK-CYBMUJFWSA-N	272.385	3.479	0	30	CGAC	
Nc1cccc2cccc(I)c12	34189549	HYNQXOLPKHMRGL-UHFFFAOYSA-N	269.085	3.027	0	30	CGAC	
CC1=N[C@@H]2SC=C(c3ccccc3Cl)N2C(=O)C1	72250	PLULXDILEORHHU-ZDUSSCGKSA-N	278.764	3.362	0	30	CGAC	
CC(C)(C)OC(=O)N[C@H](c1csc(N)n1)C(C)(C)C	1535932935	GOBSYBVZZWZMML-SECBINFHSA-N	285.413	3.337	0	30	CGAC	
Cc1ccc([C@H](O)[C@H](C)NCCCc2ccccc2)cc1O	6071252	AUTKZDGLQYYXLZ-HNAYVOBHSA-N	299.414	3.345	0	30	CGAC	in-man
O=C(O)[C@H]1CCN(c2ccccc2)[C@H]1c1ccc(F)cc1	40442842	PHLLIAYLLUZXFS-HOTGVXAUSA-N	285.318	3.478	0	30	CGAC	
FC(F)(F)C1(c2ccc(Br)cn2)CC1	307158654	BLRWFMQVODBZDH-UHFFFAOYSA-N	266.060	3.438	0	30	CGAC	
O=C(O)[C@@H](CCCCCO)Cc1cccc(Cl)c1	93111531	ZJSQFZMTAKNEIB-LBPRGKRZSA-N	270.756	3.136	0	30	CGAC	
CC1=CN2Oc3ccccc3[C@H]3CN(C)CCC3=C2C=C1	223705175	ONRZMPLBKWSDSO-INIZCTEOSA-N	280.371	3.443	0	30	CGAC	
C[S@](=O)(=NC(=O)c1ccccc1)c1ccsc1	13466322	SKDJLYDSKVXEMS-QGZVFWFLSA-N	265.359	3.045	0	30	CGAC	
NC[C@@H]1CCCN(Cc2cc(Cl)ccc2Cl)C1	87758304	ROKPDDMGMLNFGD-JTQLQIEISA-N	273.207	3.164	0	30	CGAC	
CCOC(=O)[C@@H](C)Sc1ccc(OCC)cc1	21984524	NTORWPCYEHSJES-SNVBAGLBSA-N	254.351	3.129	0	30	CGAC	
Cc1ccccc1[C@H](OCC(=O)O)c1ccccc1	3650118	MYGBSFSFRKTQRM-MRXNPFEDSA-N	256.301	3.186	0	30	CGAC	
Cn1cc(CCN)c2ccc(OCc3ccccc3)cc21	22001225	ZAPGKOBITMUPMY-UHFFFAOYSA-N	280.371	3.259	0	30	CGAC	
C[C@@H]1CC[C@]2(CN1)OC(=O)Nc1ccc(Cl)c(F)c12	1535646145	ZTZKUKRMZGBDPM-FUXBKTLASA-N	284.718	3.008	0	30	CGAC	
C[C@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	1535944036	UPMQHOIETOJPTR-LLVKDONJSA-N	285.384	3.134	0	30	CGAC	
COc1ccccc1OCc1nc(C)c(C(C)=O)s1	128442	RKSDZHLHPLSDGJ-UHFFFAOYSA-N	277.345	3.242	0	30	CGAC	
CC(C)(C)OC(=O)N=[S@@](C)(=O)Cc1ccccc1	34418365	OIDNAHBXZSVKNM-SFHVURJKSA-N	269.366	3.220	0	30	CGAC	
Cc1c(CN2CCOCC2)cc(C(C)(C)C)c(O)c1C	141878145	XWSQFJVVYKOGEV-UHFFFAOYSA-N	277.408	3.139	0	30	CGAC	
O=C(OCc1ccccc1Cl)c1ccc(O)cc1	3507909	ZDAAPEPLJTXHQY-UHFFFAOYSA-N	262.692	3.403	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]1CCCC1=O	86499728	UKHYWXIIKOWLKX-RYUDHWBXSA-N	267.369	3.145	0	30	CGAC	
CCOC(=O)CC(=O)c1ccccc1Cc1ccccc1	38615336	LTHMGKHLRDMBNS-UHFFFAOYSA-N	282.339	3.413	0	30	CGAC	
Oc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12	6475918	UIHDHURJKAPXSN-UHFFFAOYSA-N	288.310	3.393	0	30	CGAC	
Cc1cc(NC(=O)Nc2cnccc2C(F)(F)F)no1	77543	VUVPTCGWIYQZTA-UHFFFAOYSA-N	286.213	3.041	0	30	CGAC	
C=C(OP(=O)(OCC)OCC)P(=O)(OC)OC	1847741	FJJRBYAELMSSPD-UHFFFAOYSA-N	288.173	3.141	0	30	CGAC	
Fc1ccc(OC(F)F)c(I)c1	238528015	IIIJLTAGZDCDQI-UHFFFAOYSA-N	288.006	3.032	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](N)[C@@H](c2ccccc2)CC1	95943583	GZWHYSSQCWEGCN-HUUCEWRRSA-N	290.407	3.128	0	30	CGAC	
CC(C)(C)OC(=O)N1CCOC[C@H]1c1ccc(F)cc1	299805247	FRJGGRZVJFWBGM-ZDUSSCGKSA-N	281.327	3.134	0	30	CGAC	
CC(C)(C)OC(=O)NC[C@@H]1CCCN[C@@H]1c1ccccc1	219237886	DDEOZOPWFGVBFQ-LSDHHAIUSA-N	290.407	3.252	0	30	CGAC	
O=C(O)CCCCCCCCC#Cc1ncccn1	39121018	GUSVUGYIKAMJGH-UHFFFAOYSA-N	260.337	3.034	0	30	CGAC	
OCc1ccc(Br)c(C(F)(F)F)c1F	575688756	POTPGYQQWQQRQU-UHFFFAOYSA-N	273.023	3.099	0	30	CGAC	
CCC(=O)COc1ccc(C(C)=O)c2ccccc12	1855885	NGILSQROLZTVFT-UHFFFAOYSA-N	256.301	3.400	0	30	CGAC	
CN[C@@H](CCN1CCCC1)c1cccc(Cl)c1	4253625	SXIGBNTVTDFFML-AWEZNQCLSA-N	252.789	3.086	0	30	CGAC	
C[C@H]1CC[C@]2(CN1)OC(=O)Nc1ccc(Cl)c(F)c12	1535646147	ZTZKUKRMZGBDPM-WPPNPWJKSA-N	284.718	3.008	0	30	CGAC	
O=[N+]([O-])c1cccc(C=NOCc2cnc(Cl)s2)c1	254429641	ZRNOUTWLQYDLOK-UHFFFAOYSA-N	297.723	3.255	0	30	CGAC	
C[C@H]1[C@@H](CC2=Nc3ccccc3C2=O)CCCN1C	138969196	UGIJSHKVVAZQDJ-NWDGAFQWSA-N	256.349	3.076	0	30	CGAC	
COC(=O)c1c(C(F)(F)F)noc1-c1ccccc1	45817314	ZVOHAFUREAFQCR-UHFFFAOYSA-N	271.194	3.147	0	30	CGAC	
CCCS(=O)(=O)c1c(Cl)cnc(Cl)c1Cl	1849654	HKOMCMOYGRBTIP-UHFFFAOYSA-N	288.583	3.226	0	30	CGAC	
CC(=Cc1cccs1)C(=O)c1c(C)cc(C)[nH]c1=O	3998106	PCPIZVNTTMGNFJ-UHFFFAOYSA-N	273.357	3.339	0	30	CGAC	
Cc1cccc(Cl)c1NC(=S)N1C[C@H](C)O[C@@H](C)C1	128613	FFYNMZLDGVSHED-QWRGUYRKSA-N	298.839	3.454	0	30	CGAC	
CN(C)c1cc(C(F)(F)F)nc2cc(C(C)(C)C)nn12	169328	GMDHLEIANIEZMT-UHFFFAOYSA-N	286.301	3.112	0	30	CGAC	
Oc1cc(C(F)(F)F)nn1Cc1ccc(Cl)cc1	116605467	XNXUROAXXUKDLB-UHFFFAOYSA-N	276.645	3.309	0	30	CGAC	
Nc1nc(-c2ccc3c(c2)CCC3)cc(C(F)(F)F)n1	171330	DLSYTRYADVRKRW-UHFFFAOYSA-N	279.265	3.233	0	30	CGAC	
CC1(C)C(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)[C@H]21	334163834	LGGQTDSTIKJAFO-ZIAGYGMSSA-N	287.359	3.013	0	30	CGAC	
Cc1ccc(C(=O)Oc2ccccc2N2CCOCC2)cc1	153231	LJJAMUUFBJSWAU-UHFFFAOYSA-N	297.354	3.051	0	30	CGAC	
CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1	34126518	HNPQFQLLKKKALW-UHFFFAOYSA-N	299.374	3.370	0	30	CGAC	
C=C(C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C	238288079	PPQBFRMCUVRASG-UHFFFAOYSA-N	291.347	3.110	0	30	CGAC	
CCCCOC(=O)c1cc(N)cc(C(=O)OCCCC)c1	36375893	MUCGNJHSMUCASZ-UHFFFAOYSA-N	293.363	3.183	0	30	CGAC	
CCOCc1cc(O)nc2ccc(Br)cc12	2242135285	HKBGZQSOBIEIAT-UHFFFAOYSA-N	282.137	3.239	0	30	CGAC	
Cc1ccc(NC(=O)NCc2ccc3c(c2)CCO3)cc1	4390817	DLQCUIZBOZMNDG-UHFFFAOYSA-N	282.343	3.252	0	30	CGAC	
COc1ccc(C/C=C/C=C/C(=O)NCC(C)C)cc1	5759263	IHRWUVSXOBLEJV-DVBIZMGNSA-N	273.376	3.122	0	30	CGAC	biogenic,in-vitro
C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1	2265340052	CTIRHWCPXYGDGF-HDICACEKSA-N	288.479	3.230	0	30	CGAC	
C[C@@H]1CC[C@@H](C)N1c1ccc(Br)nc1	238440426	JUUMMQFRNFSILH-RKDXNWHRSA-N	255.159	3.221	0	30	CGAC	
O=C(O)[C@@H]1CCN(c2ccccc2)[C@@H]1c1ccc(F)cc1	226566431	PHLLIAYLLUZXFS-HZPDHXFCSA-N	285.318	3.478	0	30	CGAC	
COC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccc(C)cc1	146419051	UWUZHWZTVWBEBT-GBJTYRQASA-N	272.344	3.013	0	30	CGAC	
O=C(O)c1cc(Br)cc(OCC(F)(F)F)c1	118520758	ZNQABZPKNBZNSK-UHFFFAOYSA-N	299.042	3.088	0	30	CGAC	
Ic1ccccc1NCC1CC1	37118345	FXSRSHXMWZJOGA-UHFFFAOYSA-N	273.117	3.113	0	30	CGAC	
CCc1cccc(C)c1NC(=O)CC(C)(C)CC(=O)O	101827	UNLJLBSFIYVTID-UHFFFAOYSA-N	277.364	3.387	0	30	CGAC	
CCOC(=O)C(CC)(Sc1ccccc1)C(=O)OCC	33506668	MCHPGTVLOOEBQY-UHFFFAOYSA-N	296.388	3.054	0	30	CGAC	
O=C(NN=Cc1ccccc1)c1sccc1-n1cccc1	8672024	BZXRGZGPWMVJIQ-UHFFFAOYSA-N	295.367	3.303	0	30	CGAC	
O=c1onc(-c2ccccc2)n1-c1cccc(Cl)c1	78152	SVSVUNZRSYSRGD-UHFFFAOYSA-N	272.691	3.146	0	30	CGAC	
Cc1ccc(OC[C@@H]2CN(Cc3ccccc3)C(=O)O2)cc1	136386	FSUYGTGFVZOUOK-KRWDZBQOSA-N	297.354	3.395	0	30	CGAC	
CCOC(=O)c1ccccc1C(=O)c1ccc(N(C)C)cc1	173352	IPWXAQGUPNYWJJ-UHFFFAOYSA-N	297.354	3.160	0	30	CGAC	
O=C(c1cccn1-c1ccc(F)cc1)C(F)(F)F	3137913	KWLGAURIQPXMCX-UHFFFAOYSA-N	257.186	3.361	0	30	CGAC	
Fc1ccc(-c2cc(Br)ncn2)cc1	32189213	VVLXBRIIRDGDMQ-UHFFFAOYSA-N	253.074	3.045	0	30	CGAC	
Clc1ccc(I)c2[nH]ccc12	14986089	KUEVAPHSWQGJLC-UHFFFAOYSA-N	277.492	3.426	0	30	CGAC	
O=C(O)c1cccc(-c2ccccc2)c1C1OCCO1	85482076	MSOLRYZLFJVSBL-UHFFFAOYSA-N	270.284	3.097	0	30	CGAC	
C/C(=C\[C@@H](C)CC[C@@H](C)/C=C(\C)C(=O)O)C(=O)O	98090158	SYBVEKRDYSUOSN-DJXIYMRRSA-N	254.326	3.101	0	30	CGAC	
O=C(O)[C@@H]1C[C@]12CCc1cc(-c3cccnc3)ccc12	1535184678	AQRDPNPDKFVLPN-RDJZCZTQSA-N	265.312	3.037	0	30	CGAC	
CCCCN(C(=O)CNCC)c1c(C)cccc1C	2033167	ZUXOMMJSIQOKBS-UHFFFAOYSA-N	262.397	3.046	0	30	CGAC	
Cc1onc(-c2ccc(F)c(Br)c2)c1N	2265384966	LLHBIAOBHLDBIM-UHFFFAOYSA-N	271.089	3.134	0	30	CGAC	
C[C@@H](COC(=O)c1ccccc1O)c1ccccc1	33637313	SYBHSJVPHKONAA-LBPRGKRZSA-N	256.301	3.353	0	30	CGAC	
COC(=O)/C=C(/c1ccccc1)n1cnc2ccccc21	12367400	ZLUXGFJWLCBGTN-WJDWOHSUSA-N	278.311	3.099	0	30	CGAC	
O=C(O)[C@H]1CCN(c2ccccc2)[C@@H]1c1ccc(F)cc1	226566437	PHLLIAYLLUZXFS-JKSUJKDBSA-N	285.318	3.478	0	30	CGAC	
CCCOc1c(C=O)c(C)nn1-c1ccc(F)cc1F	536554682	JNRANXUZGSZTRC-UHFFFAOYSA-N	280.274	3.060	0	30	CGAC	
C[C@H](c1cc(Cl)ccc1Cl)n1nccc1N	19689270	UNKGHVUVENUSRZ-SSDOTTSWSA-N	256.136	3.381	0	30	CGAC	in-vitro
CC(C)(C)c1ccc(NC(=O)CN2CCCCC2)cc1	129085	MASDFJTZSUEWEP-UHFFFAOYSA-N	274.408	3.409	0	30	CGAC	
CC(=O)CC[C@H]1C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]21	38611144	IUVFRVBMKOCTCP-LYBAARLVSA-N	292.419	3.138	0	30	CGAC	
O[C@@H]1c2ccccc2O[C@]2(N3CCCC3)CCCC[C@H]12	17125960	JLHMLQKTHCZJSS-DJIMGWMZSA-N	273.376	3.095	0	30	CGAC	
O[C@@H](c1ccncc1)c1ccc(C(F)(F)F)cc1	38264443	UDJGHWVMKCDEKX-GFCCVEGCSA-N	253.223	3.182	0	30	CGAC	
COc1cccc(COc2ccc([C@@H](C)O)cc2OC)c1	35626632	XEDJBURFPWCCSR-GFCCVEGCSA-N	288.343	3.336	0	30	CGAC	
CCOC(=O)c1cnc(Nc2ccc(C)cc2)s1	385806185	NYSNAKKGLDBMAD-UHFFFAOYSA-N	262.334	3.372	0	30	CGAC	
Cc1c(Br)sc2ncnc(Cl)c12	98177801	CHIINVWPJBFLCY-UHFFFAOYSA-N	263.547	3.416	0	30	CGAC	
CCCC(CCC)N[C@@H](C)COC(=O)c1ccc(N)cc1	1855306	BQKCOGCXXOGCFZ-ZDUSSCGKSA-N	292.423	3.373	0	30	CGAC	
Brc1ccc2c(c1)C1(CCCC1)CNC2	211572320	LGOBNOMLYSCYOR-UHFFFAOYSA-N	266.182	3.364	0	30	CGAC	
CC(C)(C)OC(=O)Nc1nc2c(CO)cccc2s1	199467133	HKOXPOISGQPLPX-UHFFFAOYSA-N	280.349	3.136	0	30	CGAC	
COc1ccc(Oc2ccc(C#N)cc2)cc1OC	139669873	WHHOYOFGFAVDCU-UHFFFAOYSA-N	255.273	3.368	0	30	CGAC	
CCOP(OCC)(OCC)(OCC)OCC	4352556	IHDHTSZHTBYUNB-UHFFFAOYSA-N	256.279	3.297	0	30	CGAC	
Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1	114462411	GABVOLXSMGHLPI-UHFFFAOYSA-N	285.343	3.251	0	30	CGAC	
Cn1nc(C(C)(F)F)c2cc(Br)ccc21	218882025	PSVLYUDFMPIVGK-UHFFFAOYSA-N	275.096	3.448	0	30	CGAC	
CCc1c(C(=O)O)oc2ccc(Br)cc12	52068682	FTQXVWZXFFMHDP-UHFFFAOYSA-N	269.094	3.456	0	30	CGAC	
O=C(Sc1cccs1)[C@@H]1COc2ccccc2O1	168321	YLUSACHFBSJBKZ-NSHDSACASA-N	278.354	3.207	0	30	CGAC	
N=C1NC[C@H](CSc2ccc(Cl)c(Cl)c2)O1	17109283	KOKSXPBEMRYMNU-ZCFIWIBFSA-N	277.176	3.009	0	30	CGAC	
COc1ccc(N)c(Sc2ccc(Cl)cc2)n1	132378	VYCQVBGKTLTFTC-UHFFFAOYSA-N	266.753	3.477	0	30	CGAC	
c1ccc(-c2[nH]c3ccccc3c2Sc2nn[nH]n2)cc1	5934513	ZSUFRGLXJNHSGH-UHFFFAOYSA-N	293.355	3.499	0	30	CGAC	
COCC[C@H](NC(=O)OC(C)(C)C)c1ccc(C)o1	95221019	FOQBCEGCEOQFOV-NSHDSACASA-N	269.341	3.190	0	30	CGAC	in-vitro
O=C(O)[C@@H]1C[C@H]1c1ccc(Br)c(Cl)c1	236450933	MWCQYJDHVHNINE-NKWVEPMBSA-N	275.529	3.291	0	30	CGAC	
O=C(O)CCCCCCC(=O)OCc1ccccc1	218219108	KIDAZJWBHFODTB-UHFFFAOYSA-N	264.321	3.155	0	30	CGAC	
CCC(=O)N1[C@H]2CC[C@H]1CN(C/C=C(\C)c1ccccc1)C2	223513229	LERWHRQYLMUUSJ-JSGPFIJYSA-N	298.430	3.175	0	30	CGAC	
C[C@]12CC[C@H]3c4ccc(O)cc4[C@H](O)C[C@H]3[C@H]1CC[C@@H]2O	402940	QZZRQURPSRWTLG-OWDSOGOHSA-N	288.387	3.100	0	30	CGAC	
CN(CCNC(=O)c1ccccc1)c1ccc(Cl)cc1	5140710	WTGAIAAIQIPOSI-UHFFFAOYSA-N	288.778	3.206	0	30	CGAC	
COc1ccc2cc(/C=C/[N+](=O)[O-])c(Cl)nc2c1	32099807	UOCMQDBDGRBVGB-SNAWJCMRSA-N	264.668	3.144	0	30	CGAC	
COC(=O)c1ccccc1C(=O)c1ccccc1C	21990898	HFCIXDZCBXKGQQ-UHFFFAOYSA-N	254.285	3.013	0	30	CGAC	
OCCCCn1c(-c2ccccc2)nc2ccccc21	4339092	KUXQZNUJNXLCHQ-UHFFFAOYSA-N	266.344	3.476	0	30	CGAC	
O=S1(=O)c2ccccc2[C@@H]2c3ccccc3C=C[C@@H]21	32236259	IOBYNXXMVSYJMH-HOTGVXAUSA-N	268.337	3.001	0	30	CGAC	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@H]2CCCC[C@@H]21	230048282	GHHISGFNVINWNL-WOPDTQHZSA-N	283.368	3.029	0	30	CGAC	
Oc1nc2ccc(C(F)(F)F)cc2nc1C(F)(F)F	1862700	PAZIEKBLRBWBRP-UHFFFAOYSA-N	282.143	3.373	0	30	CGAC	
CCc1n[nH]c(CC)c1NC(=O)c1c(F)cccc1F	34795900	VTZZURVXULOVMI-UHFFFAOYSA-N	279.290	3.065	0	30	CGAC	
COc1ccc2c(N)cc(-c3ccccc3)nc2c1	36075461	LAPJRWLBYDDFAZ-UHFFFAOYSA-N	250.301	3.493	0	30	CGAC	
O=C(O)C12CC(c3cccc(C(F)(F)F)c3)(C1)[C@@H]2F	2265384597	XWQRKJWSUIGQDE-GCVQQVDUSA-N	274.213	3.160	0	30	CGAC	
CC(=O)c1ccccc1OC(=O)c1c(F)cccc1F	138658	VUHFSGPNYGKLNO-UHFFFAOYSA-N	276.238	3.387	0	30	CGAC	
CC(=O)CCc1ccc(OC(=O)c2ccccc2)cc1	14503370	SGCBNKSLSODZJZ-UHFFFAOYSA-N	268.312	3.427	0	30	CGAC	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]2C1	100207598	PSBZUXPVUMEWCH-TXEJJXNPSA-N	291.297	3.201	0	30	CGAC	
FC(F)(F)c1nc2n(c1Br)CCCC2	958716975	CGGCYNTUCXXVMP-UHFFFAOYSA-N	269.064	3.001	0	30	CGAC	
COc1ccc(CCCCN2CCS[C@@H]2C)cc1	31598600	NTNVPTACMKRSEG-CYBMUJFWSA-N	265.422	3.413	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCc2ccc(O)cc2C1	21989691	BFSMEUZIFDZIFM-UHFFFAOYSA-N	263.337	3.076	0	30	CGAC	
COc1cc(Br)cc2c1OC(=O)CC2(C)C	953039189	YAVXHHXUCCRLPU-UHFFFAOYSA-N	285.137	3.044	0	30	CGAC	
O=c1c(Cc2ccccc2)c(O)c2cccc3c2n1CCC3	100294445	MZCBOGPEKPFLEL-UHFFFAOYSA-N	291.350	3.244	0	30	CGAC	
Brc1ccc2c(c1)CC[C@@]21OCCS1	15042543	GARMUXPQOPSYIA-NSHDSACASA-N	271.179	3.312	0	30	CGAC	
CN1CCc2c1n(Cc1ccccc1)c1ccccc1c2=O	95882489	TWEOYNVFXSVKQL-UHFFFAOYSA-N	290.366	3.042	0	30	CGAC	
Clc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1	154586	SODOWVAZXQRRTF-UHFFFAOYSA-N	285.738	3.010	0	30	CGAC	
COc1ccccc1C(=O)OCc1cccc(C)c1	40834828	XVFIGGCUVDQCRE-UHFFFAOYSA-N	256.301	3.361	0	30	CGAC	
COc1ccc(NC(=O)Nc2cc(C)cc(C)c2)cn1	157948	BNQVUQSZXQSEBE-UHFFFAOYSA-N	271.320	3.351	0	30	CGAC	
CCOC(=O)c1nnc(-c2ccc(Cl)cc2)nc1Cl	40435051	CEVSLBYWSKYKFE-UHFFFAOYSA-N	298.129	3.022	0	30	CGAC	
Brc1ccc2[nH]c(-c3ccccn3)nc2c1	84437432	UPORMWWQCXNWOP-UHFFFAOYSA-N	274.121	3.387	0	30	CGAC	in-vitro
CC(C)(C)OC(=O)N1CCC([C@H]2CCC[C@H]2C(=O)O)CC1	1082191700	WSKHOHYWEYQKLM-CHWSQXEVSA-N	297.395	3.134	0	30	CGAC	
COc1ccc(NC(=O)c2ccc3ncccc3c2)cc1	171266	XNSCPXULHKFGMZ-UHFFFAOYSA-N	278.311	3.496	0	30	CGAC	
Clc1ccc(-c2nc(CN3CCOCC3)cs2)cc1	20414099	PTDYBJNVAUAKFG-UHFFFAOYSA-N	294.807	3.296	0	30	CGAC	
C1CCCC(c2noc(C[C@@H]3CCCNC3)n2)CC1	83255138	MVVUZODLFXABPE-LBPRGKRZSA-N	263.385	3.050	0	30	CGAC	in-vitro
CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1	1033553	CKCMNBNBEUJMFP-UHFFFAOYSA-N	289.400	3.286	0	30	CGAC	
CCOC(=O)CC(=O)C(c1ccccc1)c1ccccc1	21986621	BGJHHKOHPAAEBI-UHFFFAOYSA-N	282.339	3.341	0	30	CGAC	
Cn1cc(S)c([C@H]2CCCCN2C(=O)OC(C)(C)C)n1	2265385526	FVASXYPPKIKZMI-SNVBAGLBSA-N	297.424	3.171	0	30	CGAC	
C[C@H]1Cc2ccc(OCc3ccccc3)cc2CN1	52095276	KFMDORGISZOVMG-ZDUSSCGKSA-N	253.345	3.300	0	30	CGAC	
CCOC(=O)C(F)(F)c1ccc(C(F)(F)F)s1	394912091	VXRXWPPPIXDNGN-UHFFFAOYSA-N	274.210	3.422	0	30	CGAC	
CCOc1ccc2c(c1)c(C1=CCNCC1)cn2Cl	96341695	DHVMGOZAOYAWNJ-UHFFFAOYSA-N	276.767	3.419	0	30	CGAC	
CCCC[C@@H](OC(=O)CCC(=O)O)c1ccccc1	5822214	NIACDRXJTWKKRD-CYBMUJFWSA-N	264.321	3.326	0	30	CGAC	
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N2	33848136	HFTZAFXNKOHTKH-UHFFFAOYSA-N	272.220	3.304	0	30	CGAC	
COc1ccc(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1	100243161	QMIZVBARTAXBOK-QJRTVWDNSA-N	258.361	3.278	0	30	CGAC	
Cc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccccc1	92167	PJCOVHFYAIBIBN-UHFFFAOYSA-N	294.232	3.306	0	30	CGAC	
CC[C@@H](C(=O)Nc1c(C)cccc1C)N(CC)CC	2033007	FSLVQAZVIVPSHG-AWEZNQCLSA-N	262.397	3.362	0	30	CGAC	
COC(=O)c1scc2c(OC)cc(C(F)(F)F)nc12	169452	COHIYDARXDOPCI-UHFFFAOYSA-N	291.250	3.110	0	30	CGAC	
COC(COc1ccc(Br)c(C)c1C)OC	34360652	PKKFEFUOAZRPAN-UHFFFAOYSA-N	289.169	3.064	0	30	CGAC	
Cc1nc(-c2ccccn2)nc(N2CCCC2)c1Cl	108763	FWOAPYAUZBQNHD-UHFFFAOYSA-N	274.755	3.101	0	30	CGAC	
O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)cn1	61863317	UHNAQZHDUBQGQW-UHFFFAOYSA-N	283.205	3.345	0	30	CGAC	
CCOC(=O)C(F)(F)c1cscc1C(F)(F)F	304447589	JFTNDYYKOWZGRW-UHFFFAOYSA-N	274.210	3.422	0	30	CGAC	
COc1cc(Br)c(C(F)(F)F)cc1C=O	2048485855	BXRSZURBBUMBLU-UHFFFAOYSA-N	283.043	3.289	0	30	CGAC	
O=C(NCC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cccnc1	2265340026	CDEDPXIGAXBRKQ-VKNSLKGXSA-N	284.403	3.418	0	30	CGAC	
Cn1ncc(-c2nc(-c3ccc(Cl)cc3)cs2)c1N	141196	FZAXBDIMOOZDLW-UHFFFAOYSA-N	290.779	3.446	0	30	CGAC	
Cc1oc2c3c(c(O)cc2c1Cl)C[C@@H](O)C(C)(C)O3	6068953	CSOSGESOTJZIBX-SNVBAGLBSA-N	282.723	3.175	0	30	CGAC	biogenic
CC(C)(C)OC(=O)N1CC[C@@H](N)C[C@@H]1c1ccccc1	107275076	WDIVMNPKSPHVAQ-ZIAGYGMSSA-N	276.380	3.086	0	30	CGAC	
S=C(Nc1ccccc1Br)NC1CCC1	39711852	UTAQIYFDTOTCTA-UHFFFAOYSA-N	285.210	3.288	0	30	CGAC	
COc1ccccc1COC(=O)NC=Cc1ccco1	2265278832	AEECDIOZTOFIRR-UHFFFAOYSA-N	273.288	3.185	0	30	CGAC	
O=C(O)c1cc(F)cc(C(F)(F)F)c1Br	575689992	QLYHCNJYLABCTH-UHFFFAOYSA-N	287.006	3.305	0	30	CGAC	
CC[C@@H](C)C1(C(=O)NC(C)(C)CO)CCCCCC1	5922087	CFPRLPOHLDRYIP-CYBMUJFWSA-N	269.429	3.260	0	30	CGAC	
CCOC(=O)c1ccccc1Cc1ccc(N)c(C)c1	98090837	QAAPROHZASYVHU-UHFFFAOYSA-N	269.344	3.345	0	30	CGAC	
CC(=O)c1c(C)nc(-c2ccc(C)cc2)nc1S	124217	VYOQJIJSOSCJIN-UHFFFAOYSA-N	258.346	3.252	0	30	CGAC	
NC[C@H]1CCCN(Cc2cc(Cl)ccc2Cl)C1	87758303	ROKPDDMGMLNFGD-SNVBAGLBSA-N	273.207	3.164	0	30	CGAC	
CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1	76114	GOXXDTWCCKAIQR-UHFFFAOYSA-N	280.393	3.427	0	30	CGAC	
CC(C)C[C@@H]1Oc2cc(Br)ccc2[C@@H]1N	710038509	AIVQYMSDWZPKMU-RYUDHWBXSA-N	270.170	3.256	0	30	CGAC	
S=C(NCc1csc2ccccc12)NCC1CC1	69418	HWVRNFFYTQETAW-UHFFFAOYSA-N	276.430	3.275	0	30	CGAC	
CC[C@@]1(O)c2ccccc2CC[C@H]1c1cccnc1	21994601	QNUBWJVIBCWFKM-DLBZAZTESA-N	253.345	3.409	0	30	CGAC	
Cc1cc(C(F)(F)F)cc(N)c1Br	307011296	ORZYMSWBKQEWIB-UHFFFAOYSA-N	254.049	3.359	0	30	CGAC	
COC(=O)[C@@]1(c2ccccc2)ON=C(C)[C@@H]1c1ccccc1	196128322	VKEGIYCYNXDJCU-AEFFLSMTSA-N	295.338	3.245	0	30	CGAC	
Oc1cc2c(cc1Br)[nH]c1cnccc12	5163005	OJNAGUJVZYRAKW-UHFFFAOYSA-N	263.094	3.184	0	30	CGAC	biogenic
CNCCCN1Cc2ccccc2Cc2ccccc21	4216933	UVWYAZFZHPZJOT-UHFFFAOYSA-N	266.388	3.207	0	30	CGAC	in-man
CCn1cc(C(=O)O)c(=O)c2cc(-c3ccccc3)sc21	35570247	BAUUZRJPTLVHQP-UHFFFAOYSA-N	299.351	3.448	0	30	CGAC	
COC1=CC(=O)OC1=CNc1ccc(C(F)(F)F)cc1	2265276362	CHZODLCWXNEGHA-UHFFFAOYSA-N	285.221	3.046	0	30	CGAC	
O=C(C=Cc1ccccc1)N1CCN(c2ccccc2)CC1	2265239513	FADBKIXZVPGOPE-UHFFFAOYSA-N	292.382	3.049	0	30	CGAC	
CC(F)(F)[C@](O)(c1ccccc1)n1cnc2ccccc21	299754627	CCLKUFXPUFPHIY-MRXNPFEDSA-N	288.297	3.385	0	30	CGAC	
CC(=O)Oc1cccc(CC(=O)c2cnccc2Cl)c1	299803324	IMBRXVAVPTVDQD-UHFFFAOYSA-N	289.718	3.086	0	30	CGAC	
C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1	100091811	YQYVFVRQLZMJKJ-PJSAGSTRSA-N	271.404	3.326	0	30	CGAC	in-man
O=C=Nc1ccc(C(F)(F)F)c(Br)c1	150331393	KOTRZYAVPSBGQY-UHFFFAOYSA-N	266.016	3.435	0	30	CGAC	
CC[C@@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O	143821827	REQBOOZNZSGIRR-STQMWFEESA-N	293.363	3.158	0	30	CGAC	
CCc1onc(-c2ccccc2Cl)c1C(=O)O	70426690	LKGZNDDUHHKCIB-UHFFFAOYSA-N	251.669	3.256	0	30	CGAC	
N=C(N)c1ccc(Nc2cc(Cl)ccc2C(=O)O)cc1	6092669	KXPXCMYHNXRQSZ-UHFFFAOYSA-N	289.722	3.066	0	30	CGAC	
COC(=O)[C@]1(c2ccccc2)ON=C(C)[C@@H]1c1ccccc1	35012240	VKEGIYCYNXDJCU-SJLPKXTDSA-N	295.338	3.245	0	30	CGAC	
O=S(=O)(CCc1ccc2[nH]ccc2c1)c1ccccc1	83325408	FRWWPACTWAVMMU-UHFFFAOYSA-N	285.368	3.184	0	30	CGAC	in-vitro
N[C@@H](Cc1cccc(Br)c1)CC(F)(F)F	42413248	VSNZFBHFCUYGCB-VIFPVBQESA-N	282.103	3.271	0	30	CGAC	in-vitro
C[C@@H](CC(=O)O)CC(=O)Nc1cc(Cl)cc(Cl)c1	100893	GUOBGFIPHLWISO-SSDOTTSWSA-N	290.146	3.433	0	30	CGAC	
C[C@H]1NCCC[C@@]12OC(=O)Nc1ccc(Cl)c(F)c12	1535645845	OAYQZAMTHQTWML-FUXBKTLASA-N	284.718	3.008	0	30	CGAC	
O=[N+]([O-])/C=C/c1cc2ccc(F)cc2nc1Cl	32099810	ONDQXDRYUYDXIA-ONEGZZNKSA-N	252.632	3.275	0	30	CGAC	
C[C@@H]1CN(c2ccccc2F)CCN1C(=O)OC(C)(C)C	96300509	ZZFJDIPACBIKFF-GFCCVEGCSA-N	294.370	3.271	0	30	CGAC	
Cc1cc([C@H](C[C@H](C)N)c2ccc(O)cc2)ccc1O	2019410	QQXUACLYCIWJIU-BLLLJJGKSA-N	271.360	3.275	0	30	CGAC	
COC(=O)c1cc(Oc2ccccc2)cc(C(=O)OC)c1	5997496	LNZWXDYPDSSGMP-UHFFFAOYSA-N	286.283	3.052	0	30	CGAC	
C/C(=C\CC/C(C)=C/Cc1cc(O)ccc1O)CO	13311067	JYTIGAMPVNDVKB-YKNDAMCPSA-N	262.349	3.305	0	30	CGAC	
CCOC(=O)c1sc(C)nc1-c1ccc(OC)cc1	21985686	CPMKWMGPWLRRCA-UHFFFAOYSA-N	277.345	3.304	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC([C@@H]2CCC[C@@H]2C(=O)O)CC1	1535647637	WSKHOHYWEYQKLM-STQMWFEESA-N	297.395	3.134	0	30	CGAC	
N#Cc1ccc(C#Cc2ccc(Br)cn2)cc1	225259629	ZXCIBCQICSGRFR-UHFFFAOYSA-N	283.128	3.116	0	30	CGAC	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1N	155129	LCFQWCLMMTWIKB-UHFFFAOYSA-N	293.326	3.485	0	30	CGAC	
COc1ccc(-c2cc(CCN3CCCCC3)on2)cc1	2038857	KJFQLTDOPBVTHM-UHFFFAOYSA-N	286.375	3.379	0	30	CGAC	
CCOC(=O)c1sc(C)nc1-c1ccc(F)cc1	115903885	APNKKSOPKMQZGY-UHFFFAOYSA-N	265.309	3.434	0	30	CGAC	
O=C(Oc1ccc(Cl)cc1)c1ccc2nonc2c1	171001	FQSKHUAVEXNJBP-UHFFFAOYSA-N	274.663	3.095	0	30	CGAC	
CN1CC[C@@H](N(C(=O)Nc2ccccc2)c2ccccc2)C1	2035745	BAZXEKWTWJMZMP-QGZVFWFLSA-N	295.386	3.429	0	30	CGAC	
Cc1cc(NC(=O)c2cc(C(C)(C)C)oc2C)no1	148426	PWZOFJUSZGILSP-UHFFFAOYSA-N	262.309	3.434	0	30	CGAC	
O=C(Nc1cccs1)Nc1nnc(C2CC2)s1	155094	RIXGKQOXMMMZAY-UHFFFAOYSA-N	266.351	3.121	0	30	CGAC	
O=C(Nc1ccc(Cl)cc1)O[C@H]1CCSC1	141986	WJAZLBWICURYHN-JTQLQIEISA-N	257.742	3.394	0	30	CGAC	
CC(=O)O[C@@H]1CC(C)=C2[C@H](C=C(C)C(=O)O)CC[C@H](C)[C@@H]21	2265298475	VBBXZFLAYWAXSK-JTAMENNWSA-N	292.375	3.332	0	30	CGAC	
O=C(O)C[C@H](c1ccc(F)cc1Cl)C(F)F	1536099384	PVTZAEIUZLGPGN-SSDOTTSWSA-N	252.619	3.303	0	30	CGAC	
Sc1nncc(-c2c(Cl)cccc2Cl)n1	616582146	FOKROSPWUUYIJT-UHFFFAOYSA-N	258.133	3.134	0	30	CGAC	
COc1ccc([C@@H]2C[C@H]2C(C)=NOC(=O)C2CC2)cc1	254739933	DXYXCZMVQSUPJD-GJZGRUSLSA-N	273.332	3.128	0	30	CGAC	
COC(=O)[C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1	1674191	LBPSLTPWWIYJCE-INIZCTEOSA-N	298.338	3.225	0	30	CGAC	
FC(F)(F)[C@@]1(c2ccc(Br)cc2)CCNC1	675072918	PMBVGSNFQOOUGS-JTQLQIEISA-N	294.114	3.243	0	30	CGAC	
CC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-]	113731828	DNPTWQQEANGOGW-UHFFFAOYSA-N	273.130	3.237	0	30	CGAC	
COc1cccc(COc2ccc([C@H](C)O)cc2OC)c1	35626631	XEDJBURFPWCCSR-LBPRGKRZSA-N	288.343	3.336	0	30	CGAC	
CC(C)(C)c1csc(-c2ccc(-n3cncn3)nc2)n1	127588	YBRLBQNPHGQWSN-UHFFFAOYSA-N	285.376	3.083	0	30	CGAC	
COc1cc(C[C@H]2CCCCN2)cc(C(F)(F)F)c1	32099145	JSRAJJAABBYYJQ-GFCCVEGCSA-N	273.298	3.399	0	30	CGAC	
C[C@H](Cl)C(=O)C=C1N(C)c2ccccc2C1(C)C	9206900	KUGWBNVGENNEAT-JTQLQIEISA-N	263.768	3.494	0	30	CGAC	
O=C(Nc1ccc2ccccc2n1)c1ccc2c(c1)OCC2	153142	YDDPOSMCKCWMSY-UHFFFAOYSA-N	290.322	3.422	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cncc(-c2ccccc2)n1	91353337	QVXDULKOBSXSNV-UHFFFAOYSA-N	271.320	3.491	0	30	CGAC	
CCOC(=O)CSC(=S)Nc1ccccc1Cl	3131785	ARNNXSTZKZKFEQ-UHFFFAOYSA-N	289.809	3.333	0	30	CGAC	
CC[C@H](C)OC(=O)CC[C@@H](C)C(=O)O[C@@H](C)CC	32157456	CXAGMOJLDAQFKE-WOPDTQHZSA-N	258.358	3.086	0	30	CGAC	
Brc1ccc(Br)c(C2CC2)n1	237997903	QLWCUKNDSZDBKK-UHFFFAOYSA-N	276.959	3.484	0	30	CGAC	in-vitro
NC[C@H]1C[C@]12CCCc1ccc(Br)cc12	258434066	HDOOMXIXHOVPFN-ZWNOBZJWSA-N	266.182	3.002	0	30	CGAC	
COc1ccccc1-n1c(-c2ccc(F)cc2)coc1=O	146582	QIAZLAMZVBDHGZ-UHFFFAOYSA-N	285.274	3.245	0	30	CGAC	
COc1cc(F)ccc1Nc1cc(Cl)ncn1	49571805	IKEUYGIKEBGWIK-UHFFFAOYSA-N	253.664	3.021	0	30	CGAC	
Oc1ccc(-c2ncc(Br)s2)cc1	85352153	OTIWQHTZWDPATF-UHFFFAOYSA-N	256.124	3.278	0	30	CGAC	
C[C@H](O)CC(=O)N1c2ccccc2CC[C@H]1c1ccccc1	2265352118	RMWXSEFCVHJCFB-KSSFIOAISA-N	295.382	3.478	0	30	CGAC	
O=S(=O)(c1cc(Cl)sc1Cl)n1cccc1	141103	BMSNUFKPFNRLBU-UHFFFAOYSA-N	282.173	3.093	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](N)c2cc(Cl)ccc21	307127764	CNONDAZGXGVBOG-NSHDSACASA-N	282.771	3.485	0	30	CGAC	
C[C@H]1CN(Cc2ccccc2)C[C@@]12CCC[C@H]2C(=O)O	307540212	VSBIDMFOATWJGI-QRTARXTBSA-N	273.376	3.009	0	30	CGAC	
O=C(O)[C@]1(Cc2ccccc2)CCc2ccccc21	83798349	DVUFWAJSVZUQTP-KRWDZBQOSA-N	252.313	3.198	0	30	CGAC	
Brc1nn([C@@H]2CCCCO2)c2ccccc12	116404107	QWLOLRJEKXVXBN-NSHDSACASA-N	281.153	3.498	0	30	CGAC	
CC(C)c1ccc(NC2(C(N)=O)CCCCC2)cc1	66769	QXJAZBZNZYXTAT-UHFFFAOYSA-N	260.381	3.410	0	30	CGAC	
CSc1scc2c1-c1nn(C(C)=O)cc1CC2	126006	MTDDNGGOJFGPMI-UHFFFAOYSA-N	264.375	3.092	0	30	CGAC	
CCOC(=O)C(=CC[C@H]1CC=C(C)C1(C)C)C(=O)OCC	33609190	ZTVHSXBMFVUOBU-CYBMUJFWSA-N	294.391	3.422	0	30	CGAC	
CCOC(=O)[C@H]1CCN1C(c1ccccc1)c1ccccc1	32207312	XUPWBUFVHLNUNE-QGZVFWFLSA-N	295.382	3.413	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@H]1c1ccc(F)cc1	141328456	OMSWQGZGBDLYDI-UONOGXRCSA-N	295.354	3.259	0	30	CGAC	
Clc1nc(Br)sc1Br	39208376	FXCCWSSWNZZWPQ-UHFFFAOYSA-N	277.368	3.322	0	30	CGAC	
COC(=O)c1cc(Cl)c(F)cc1C(F)(F)F	396155986	ROJPSWIEZMCRLD-UHFFFAOYSA-N	256.582	3.285	0	30	CGAC	
CN(C)C=C1CSc2ccc(Cl)cc2C1=O	12368910	NUYRGKLFMDRVBG-UHFFFAOYSA-N	253.754	3.074	0	30	CGAC	
O=C(CNC(=O)c1ccccc1F)c1ccc(Cl)cc1	166710	XMJNZQCZGKOYQF-UHFFFAOYSA-N	291.709	3.092	0	30	CGAC	
CC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)O	1461	XKSAJZSJKURQRX-UHFFFAOYSA-N	274.247	3.116	0	30	CGAC	in-man
CC[C@@H](C)N1C(=O)Nc2cccc3c2[C@H]1C(=O)C=C3C	223591221	QCIOWGPESFVCSQ-MEBBXXQBSA-N	270.332	3.360	0	30	CGAC	
Cc1cc2[nH]nc(-c3ccc(C(F)(F)F)cc3)n2n1	88632	CLRWSTXVSHNYQX-UHFFFAOYSA-N	266.226	3.052	0	30	CGAC	
FC(F)(F)c1ccccc1-c1cn2cccnc2n1	136501865	RHOHGOMJXPEOCW-UHFFFAOYSA-N	263.222	3.415	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)C(F)(F)F	378741690	JIUWMGIWCDEZFW-VIFPVBQESA-N	295.301	3.298	0	30	CGAC	
CN(C)c1cccc(/C=C/C(=O)c2ccccc2O)c1	38171719	RNCIXUYJQAYRIM-ZHACJKMWSA-N	267.328	3.354	0	30	CGAC	
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O	6067688	GKSFRYHLOMZMFQ-QXUSFIETSA-N	270.372	3.473	0	30	CGAC	in-vitro
CC(=O)C(Cl)(Cl)C(=O)O[C@H](C)c1ccccc1	33608633	LRVRGCXZUQMFGR-MRVPVSSYSA-N	275.131	3.054	0	30	CGAC	
COc1ccc(CNC(=O)C=Cc2ccccc2)cc1OC	2265239519	QYNLOMNBACBNCA-UHFFFAOYSA-N	297.354	3.033	0	30	CGAC	
O=c1ncn(Cc2cccs2)cc1-c1ccccc1	90805	TZQLPIDYWZRTOH-UHFFFAOYSA-N	268.341	3.020	0	30	CGAC	
CN(C)c1cccc(Oc2ccc(C(N)=S)cc2)c1	40714525	JPXIKQNBFBIABD-UHFFFAOYSA-N	272.373	3.179	0	30	CGAC	
O=[N+]([O-])c1ccccc1Nc1ccc(Br)cn1	139344277	OHBHZHJQRLTAOI-UHFFFAOYSA-N	294.108	3.496	0	30	CGAC	
C[C@@H](NCCC(=O)c1cccs1)[C@H](O)c1ccccc1	13903621	AHEXNKSUZZHMMJ-WBMJQRKESA-N	289.400	3.033	0	30	CGAC	
CC[C@H](CO)NC(=S)Nc1c(Cl)cccc1Cl	71811	INZKEFGLTJCCRA-SSDOTTSWSA-N	293.219	3.051	0	30	CGAC	
Cc1n[nH]c(C)c1Sc1nccc(-c2cccnc2)n1	172586	FHFAKIZHRYMHGW-UHFFFAOYSA-N	283.360	3.030	0	30	CGAC	
O[C@@H]1CCCC[C@@H]1Nc1ccccc1Br	37691226	UHHFUTFRKBIWMJ-NWDGAFQWSA-N	270.170	3.165	0	30	CGAC	in-vitro
CCN(CC)CCOCCc1ccc(Cl)cc1	3610058	VDYIMWUEAYHMRN-UHFFFAOYSA-N	255.789	3.241	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@H](CCC2CCNCC2)C1	211624584	LVOYGOJUPJUXBQ-OAHLLOKOSA-N	296.455	3.413	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H]2Nc3ccc(F)cc3[C@H]2C1	238103798	HBXJRJXMRBLFIQ-TZMCWYRMSA-N	292.354	3.344	0	30	CGAC	
O=C1C(=Cc2ccc3c(c2)OCO3)COc2ccccc21	1386700	JTWIEXZHRVGSPN-UHFFFAOYSA-N	280.279	3.074	0	30	CGAC	
CCCCOC(=O)c1ccc(N)cc1C(=O)OCCCC	148767840	DQAHYYUCJWXJIK-UHFFFAOYSA-N	293.363	3.183	0	30	CGAC	
O=C(Nc1cccc2[nH]ncc12)c1cccc2[nH]ccc12	37791636	WFCQZRGPZOQKKV-UHFFFAOYSA-N	276.299	3.297	0	30	CGAC	
O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccccc3)O2)cc1	96328981	JBEMBLMXASUTQZ-CQSZACIVSA-N	270.244	3.002	0	30	CGAC	
Clc1cc(C2CC2)nc2c(Br)cnn12	307397900	XEZRIERNFQQMFT-UHFFFAOYSA-N	272.533	3.023	0	30	CGAC	
C[C@H]1C[C@H](C2(N)CC2)C[C@@H](C)N1Cc1ccccc1	250887684	AQGVVQWXYQDATE-MIFYACCESA-N	258.409	3.167	0	30	CGAC	
Cc1ccc(C2=NO[C@@H](CNC(=O)OC(C)(C)C)C2)cc1	238853596	KJEIJCDBSPYUNM-CYBMUJFWSA-N	290.363	3.013	0	30	CGAC	
CC(C)(C)OC(=O)NC[C@@H](O)c1ccc2ccccc2c1	59237487	WCGMORNUMWJZGG-OAHLLOKOSA-N	287.359	3.398	0	30	CGAC	
CC[Sn](CC)(CC)c1ccccc1	196357098	CKGABOFCIIXWCH-UHFFFAOYSA-N	283.003	3.402	0	30	CGAC	
COc1cc2c(c(O)c1C)CC[C@@H](c1ccc(O)cc1)O2	14814875	YRYLOSBAZNICRK-AWEZNQCLSA-N	286.327	3.481	0	30	CGAC	biogenic
FC(F)(F)[C@]1(c2cccc(Br)c2)CCNC1	118239861	PNBDYHQCHLBUHI-SNVBAGLBSA-N	294.114	3.243	0	30	CGAC	
CN(C)CCc1c(Cl)ccnc1Cc1ccccc1	223665287	XRHCOCKBLKPAHJ-UHFFFAOYSA-N	274.795	3.430	0	30	CGAC	
Cc1ccc(-c2cc(Cc3ccc(F)cc3)c(=O)[nH]n2)cc1	13657774	ZUAPASJEXTUMDB-UHFFFAOYSA-N	294.329	3.475	0	30	CGAC	
O=C(O)[C@H](CCCCCO)Cc1cccc(Cl)c1	93111530	ZJSQFZMTAKNEIB-GFCCVEGCSA-N	270.756	3.136	0	30	CGAC	
CSc1nncc(-c2cccc3ccccc23)n1	33864792	RFANJLCAJKZNBS-UHFFFAOYSA-N	253.330	3.414	0	30	CGAC	
Cc1cc(CN)ccc1N(C(=O)OC(C)(C)C)C1CC1	68577340	IEHKQZSPIVSKKU-UHFFFAOYSA-N	276.380	3.358	0	30	CGAC	
C[S@](=O)c1sc(Cl)c2c1C(=O)CC(C)(C)C2	4361565	KVLIVVCPNCQUKW-MRXNPFEDSA-N	276.810	3.294	0	30	CGAC	
CCOC(=O)C(=CC[C@@H]1CC=C(C)C1(C)C)C(=O)OCC	33609188	ZTVHSXBMFVUOBU-ZDUSSCGKSA-N	294.391	3.422	0	30	CGAC	
O=C(O)c1c(F)cc(Br)cc1C(F)(F)F	575688710	NTRVGALZBOHGFF-UHFFFAOYSA-N	287.006	3.305	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H]2Nc3ccc(F)cc3[C@@H]2C1	238103774	HBXJRJXMRBLFIQ-GXTWGEPZSA-N	292.354	3.344	0	30	CGAC	
Cc1ccc(NC(=S)NC(=N)COc2ccccc2)cc1	127416	JWPDQGWCJUOTSL-UHFFFAOYSA-N	299.399	3.338	0	30	CGAC	
CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(F)cc1	299805246	FRJGGRZVJFWBGM-CYBMUJFWSA-N	281.327	3.134	0	30	CGAC	
COC(=O)[C@@]1(c2ccccc2)ON=C(C)[C@H]1c1ccccc1	196128314	VKEGIYCYNXDJCU-WMZOPIPTSA-N	295.338	3.245	0	30	CGAC	
CC(C)[S@](=N)(=O)c1ccc(Br)cc1	695038970	SKICSVQPNDZDTI-ZDUSSCGKSA-N	262.172	3.263	0	30	CGAC	
COc1ccc(-c2coc3ccccc3c2=O)cc1	134646	RIKPNWPEMPODJD-UHFFFAOYSA-N	252.269	3.469	0	30	CGAC	biogenic,in-vitro
Cc1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1	93120	YVVNCZNGWZHOGZ-UHFFFAOYSA-N	278.311	3.400	0	30	CGAC	
O=C1Nc2ccc(Cl)cc2C(=O)[C@@]1(F)c1ccccc1	134283	ABKYNXIZRURNEI-HNNXBMFYSA-N	289.693	3.340	0	30	CGAC	
Cc1ccc([C@@H](O)[C@@H](C)NCCCc2ccccc2)cc1O	6071253	AUTKZDGLQYYXLZ-BEFAXECRSA-N	299.414	3.345	0	30	CGAC	in-man
COc1ccc(-c2ccc3c(c2)OCCCC3=O)cn1	407986820	MHWXFJITGVRJJE-UHFFFAOYSA-N	269.300	3.113	0	30	CGAC	
COC(=O)c1ccc(Br)cc1CC(C)C	141239220	RAERTAKCTCJYLK-UHFFFAOYSA-N	271.154	3.434	0	30	CGAC	
CC(C)(C)N1C(=O)CC(=O)C[C@H]1C=Cc1ccccc1	2265279270	ZRZIPHICTAAYIA-CQSZACIVSA-N	271.360	3.058	0	30	CGAC	
CCc1ccn2cc(-c3ccc4c(c3)OCO4)nc2c1	152677	MBTMOASDDVMTLT-UHFFFAOYSA-N	266.300	3.292	0	30	CGAC	
CC1(C)[C@H]2CC[C@@H]1[C@H](OC(=O)c1ccc(O)cc1)C2	223480653	RGVFZLGTKLNVGI-IACUBPJLSA-N	260.333	3.374	0	30	CGAC	
CC(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1	1756272	GKYKHTPBXMEFKN-UHFFFAOYSA-N	278.352	3.168	0	30	CGAC	
CN1CCCC[C@H]1CN(Cc1ccccc1)C1CC1	888084724	HSHIUYMZIUQEDA-KRWDZBQOSA-N	258.409	3.135	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC(=O)[C@@H]1c1ccccc1	80859210	GUERJXXMFLJFMZ-AWEZNQCLSA-N	275.348	3.328	0	30	CGAC	
CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1	125801	UCMBDXGEXMWTHD-UHFFFAOYSA-N	274.267	3.370	0	30	CGAC	
COc1ccc(N=c2ssnc2Cl)cc1	252670784	LRRDBQACGOYDLN-UHFFFAOYSA-N	258.755	3.099	0	30	CGAC	
Cc1noc(C)c1NC(=O)N[C@H]1CCCc2ccccc21	1034922	FOXDGUCLVOOYFN-AWEZNQCLSA-N	285.347	3.491	0	30	CGAC	
O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cccs1	13657741	XDLFKXMCNLWLLI-UHFFFAOYSA-N	286.331	3.228	0	30	CGAC	
CC(C)C[C@H](C)OC(=O)/C=C/C(=O)O[C@H](C)CC(C)C	3875738	NZQQFMVULBBDSP-CWZTWBIVSA-N	284.396	3.498	0	30	CGAC	
O=Cc1cc(Cl)c(Br)nc1Br	196433310	NMXXQXZGHWLUHL-UHFFFAOYSA-N	299.349	3.073	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@](C(=O)O)(C2CCCCC2)C1	93116965	KXEKDYCGNGNDQP-INIZCTEOSA-N	297.395	3.279	0	30	CGAC	
Brc1cccc2c1N[C@H]1CCSC[C@@H]21	218723441	MYPABAUNRJCBKV-WPRPVWTQSA-N	270.195	3.464	0	30	CGAC	
COc1ccc(NC(=O)NC=Cc2ccco2)cc1	2265279184	BZOSAIGHYQGLQR-UHFFFAOYSA-N	258.277	3.081	0	30	CGAC	
CC(F)(F)[C@H](N)c1cccc(Br)c1	218017394	KOWXGGDIAYJPQE-MRVPVSSYSA-N	250.086	3.104	0	30	CGAC	
COc1ccc2c(c1)O[C@@H]1c3ccccc3CO[C@@]1(OC)C2	32201499	JVXKLXVZSKFCML-MSOLQXFVSA-N	298.338	3.244	0	30	CGAC	
CC1=C([C@]2(C)OC(=O)[C@@H]3CCCC[C@H]32)[C@@H](C(=O)O)CCC1	267326341	JZFLDVIHARBMJZ-IPJQOSJUSA-N	292.375	3.310	0	30	CGAC	
Brc1ccc2[nH]cc(Br)c2n1	44712850	NNTMAQITEUITAH-UHFFFAOYSA-N	275.931	3.088	0	30	CGAC	
CN1CN=C(SCc2c(Cl)cccc2Cl)NC1	35606119	ZWPKLIZNPSLAGE-UHFFFAOYSA-N	290.219	3.033	0	30	CGAC	
CCNc1cc(F)c(F)cc1I	133692528	PNLDAOGLSDXEBD-UHFFFAOYSA-N	283.059	3.001	0	30	CGAC	
O=Nc1c(-c2ccccc2)nc2ccc(Cl)nn12	21299421	GVRDUSIHVXSLBE-UHFFFAOYSA-N	258.668	3.448	0	30	CGAC	
Cc1cc(S(=O)(=O)n2cccc2)c(Cl)cc1Cl	91277	PRLRZHSHDOWIAQ-UHFFFAOYSA-N	290.171	3.340	0	30	CGAC	
OCc1ccc(-c2cccc(Br)c2)nc1	39927632	VJGZJOUDUIFXQY-UHFFFAOYSA-N	264.122	3.003	0	30	CGAC	
F[C@@H](c1cncc(Br)c1)C(F)(F)F	1535543588	DAUXMMZWQAVTPR-LURJTMIESA-N	258.012	3.417	0	30	CGAC	
O=c1[nH]cc(Br)c2cc(C(F)(F)F)ccc12	64033569	YXPSBGYGMWVOCO-UHFFFAOYSA-N	292.054	3.309	0	30	CGAC	
CCc1c(C)cc(I)cc1C	575696806	RXTZITYZEQIYLH-UHFFFAOYSA-N	260.118	3.470	0	30	CGAC	
Cc1cccc(C)c1NC(=S)N1C[C@@H](C)O[C@H](C)C1	13658028	OTUFNFFXFHPOJK-CHWSQXEVSA-N	278.421	3.109	0	30	CGAC	
COc1ccc2nc(Cl)c(/C=C/[N+](=O)[O-])cc2c1	32099806	QJAKDFDUTXAZQH-SNAWJCMRSA-N	264.668	3.144	0	30	CGAC	
C[C@H](Oc1ccc(Cl)c2ccccc12)C(=O)O	21954188	HOHIPGJCDFPKCE-QMMMGPOBSA-N	250.681	3.345	0	30	CGAC	
COP(=O)(OC)[C@@H](C)C(=O)CCc1ccccc1	59864735	RSQJHWWXQQRDEM-NSHDSACASA-N	270.265	3.063	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC(c2cccnc2F)CC1	309863411	KKUHXLFXDKHHCM-UHFFFAOYSA-N	280.343	3.335	0	30	CGAC	
COC(=O)c1c(C(F)(F)F)ccc(Cl)c1F	44199587	FDGVKBUFBGJOEJ-UHFFFAOYSA-N	256.582	3.285	0	30	CGAC	
O=C(Cn1c(=O)oc2ccccc21)c1ccc(Cl)cc1	122075	OOJHIKMLUYSTPE-UHFFFAOYSA-N	287.702	3.131	0	30	CGAC	
C1=CCc2c3c(ccc2=C1)=c1ccc2ccccc2c1=N3	33986003	FZMFRDRGUFGKMG-UHFFFAOYSA-N	267.331	3.284	0	30	CGAC	
O=C(OCc1ccccc1)c1ncsc1Br	805711171	ZWGNBGFVTICHOK-UHFFFAOYSA-N	298.161	3.263	0	30	CGAC	
COc1ccc(C(=O)CSC2=NCCCC2)cc1	172115	WGIJVPVQHONBGC-UHFFFAOYSA-N	263.362	3.194	0	30	CGAC	
CCCC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	2003720	FQAYODYTZPXLRH-UHFFFAOYSA-N	291.130	3.440	0	30	CGAC	
O=C1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1O	4342729	MVWUASOYZUZJBE-CABCVRRESA-N	274.703	3.017	0	30	CGAC	
Cc1cc(Cl)cc2c(=O)n3cccc(Cl)c3nc12	212661855	HWZYDXZSGZCNEA-UHFFFAOYSA-N	279.126	3.463	0	30	CGAC	
FC1(F)CC(c2csc(Br)n2)C1	2265339952	CBRYGGYDLKPESP-UHFFFAOYSA-N	254.099	3.418	0	30	CGAC	
O=C(CSc1ccccc1)NCc1cccs1	166101	IFTNUYLQVKRRNN-UHFFFAOYSA-N	263.387	3.157	0	30	CGAC	
CCOC(OCC)C(=O)c1cccc2ccccc12	43504160	STELCQRUYDODGT-UHFFFAOYSA-N	258.317	3.422	0	30	CGAC	
Cc1onc(-c2ccccc2Cl)c1C1=NCCO1	74550	NOONPDYOWJONAE-UHFFFAOYSA-N	262.696	3.080	0	30	CGAC	
CC(C)c1cc(Br)cc([S@](=O)O)c1	2241350848	ONUBXNNYLKJDMQ-UHFFFAOYSA-N	263.156	3.153	0	30	CGAC	
FC(F)(F)c1ccc(-c2noc(-c3ccno3)n2)cc1	78514	UISOHUDGNIAVLE-UHFFFAOYSA-N	281.193	3.410	0	30	CGAC	
CCCC[C@@]1(Cl)C(=O)c2ccccc2N(C)C1=O	39124001	WIXDAZGIYUFGSK-CQSZACIVSA-N	265.740	3.014	0	30	CGAC	
COc1cccc(NC(=O)OC(C)(C)C)c1[C@@H](C)O	34607693	DXJQWCAYCRAIQP-SECBINFHSA-N	267.325	3.096	0	30	CGAC	
CNC(=S)N(Cc1ccccc1)Cc1cccs1	77020	MWVDVWFGWXMLFZ-UHFFFAOYSA-N	276.430	3.255	0	30	CGAC	
CCn1c2ccccc2c2cc(N3C(=O)C=CC3=O)ccc21	3119417	AOUIGUQWCFMGBR-UHFFFAOYSA-N	290.322	3.244	0	30	CGAC	
Brc1cccc(-c2cn3cnsc3n2)c1	39325868	AFSNJAXCACQWAN-UHFFFAOYSA-N	280.150	3.220	0	30	CGAC	
C(=Cc1ccnc2nc(-n3cccc3)nn12)c1cccs1	2265279308	PDEHFSFGICRDMU-UHFFFAOYSA-N	293.355	3.147	0	30	CGAC	
c1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1	31702667	MJPJBBIHDOFGDK-UHFFFAOYSA-N	297.398	3.125	0	30	CGAC	
O=C(Nc1ccccc1)Oc1ccccc1N1CCOCC1	153219	UGSDZUCBZUKFNV-UHFFFAOYSA-N	298.342	3.134	0	30	CGAC	
CC(C)(NC(=O)c1ccccc1)C(=O)c1ccccc1	4204218	PZQPMVQLTCLXNM-UHFFFAOYSA-N	267.328	3.078	0	30	CGAC	
Cc1nc(C)c(Oc2cccc(C(F)(F)F)c2)c(=O)[nH]1	13469636	IMOBXWWNOZJNSF-UHFFFAOYSA-N	284.237	3.198	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)c2ccccc2)C1	96304780	RSPNWDUEBLZQMN-ZDUSSCGKSA-N	275.348	3.126	0	30	CGAC	
CCn1nc(C)cc1-c1nnc(SC)n1-c1ccccc1	4365157	JWIGQICWORRPEX-UHFFFAOYSA-N	299.403	3.181	0	30	CGAC	
CSc1cccc(N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)c1	100207722	MSIHFEYCONEUCG-ZIAGYGMSSA-N	287.384	3.254	0	30	CGAC	
CCOC(=O)C(F)(F)c1ccc(F)c(C(F)(F)F)c1	228459864	KACLQIGPKOIGFX-UHFFFAOYSA-N	286.171	3.499	0	30	CGAC	
c1ccc(-c2nc(CCN3CCCCC3)c[nH]2)cc1	96347194	XBSJJSNIAKHDKA-UHFFFAOYSA-N	255.365	3.105	0	30	CGAC	
Cc1csc(C(=O)Nc2ccc3nsnc3c2)c1	12340869	MMNBPTLVSSLQEK-UHFFFAOYSA-N	275.358	3.314	0	30	CGAC	
Cc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c(=O)c1Cl	13467768	UEQKSTDYHVQTJD-UHFFFAOYSA-N	278.783	3.200	0	30	CGAC	
Nc1cc(Br)c(C(F)(F)F)cc1F	307344815	ZTJHVPIGVGDGOU-UHFFFAOYSA-N	258.012	3.189	0	30	CGAC	
Cc1cc(C)c(C[C@H](C(=O)O)C(F)(F)F)c(C)c1	83255368	VQOXLVKBGAJOGT-LLVKDONJSA-N	260.255	3.417	0	30	CGAC	
Nc1ccc(F)c(C(=O)c2c[nH]c3ccccc23)c1	79877923	JDBWUUOGIZODHN-UHFFFAOYSA-N	254.264	3.120	0	30	CGAC	in-vitro
COc1cccc(NC(=O)Nc2nnc(C3CC3)s2)c1	4333966	BHGGGUQNGLFNTH-UHFFFAOYSA-N	290.348	3.068	0	30	CGAC	
CCCCc1ccc(N)c(I)c1	135955799	DTKKJAFRZCQONF-UHFFFAOYSA-N	275.133	3.216	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](N)C[C@H]1c1ccccc1	107275080	WDIVMNPKSPHVAQ-KGLIPLIRSA-N	276.380	3.086	0	30	CGAC	
CC(C)C[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)CC(C)C	3875740	NZQQFMVULBBDSP-SWICKSTGSA-N	284.396	3.498	0	30	CGAC	
CCOC(=O)c1cnoc1-c1cccc(Cl)c1	8700083	OHNJWHUXFSYICE-UHFFFAOYSA-N	251.669	3.172	0	30	CGAC	
Cc1cc(I)c2cc[nH]c2c1	14984717	ITOSEVMXVPERCO-UHFFFAOYSA-N	257.074	3.081	0	30	CGAC	
O=C(O)[C@H]1CC[C@@H](C(=O)c2cccc(Cl)c2)C1	91676003	SJQQKGZOUVTACR-ZJUUUORDSA-N	252.697	3.024	0	30	CGAC	
CCOC(=O)c1c(-c2cccc(Cl)c2)noc1C	34555366	YWBVNAYLXGTNGY-UHFFFAOYSA-N	265.696	3.480	0	30	CGAC	
CCOC(=O)c1c(Cc2ccccc2)csc1N	72283942	SMCBMJXZQTWTRL-UHFFFAOYSA-N	261.346	3.098	0	30	CGAC	
COc1ccc2c(c1OCc1ccccc1)CN(C)CC2	32231786	JXZJSMUIBOIWNZ-UHFFFAOYSA-N	283.371	3.262	0	30	CGAC	
COc1cccc(-c2ncc(Br)o2)c1	238360280	AMBXJMQQYAPNRZ-UHFFFAOYSA-N	254.083	3.113	0	30	CGAC	in-vitro
CCOC(=O)c1cncn1-c1cc(Cl)ccc1Cl	22199865	DTSXCLBTLMFUNR-UHFFFAOYSA-N	285.130	3.356	0	30	CGAC	
Cc1sc(C(C)(C)N)nc1-c1ccccc1F	122617141	OZEOZHVJDUKWJV-UHFFFAOYSA-N	250.342	3.451	0	30	CGAC	
Clc1nccc2cccc(I)c12	575440731	UYSWHOVSHOKUFD-UHFFFAOYSA-N	289.503	3.493	0	30	CGAC	
CN(C)C=CC(=O)Nc1ccc(Cl)c(Cl)c1	2265233899	PWPBYTWVHGVWSA-UHFFFAOYSA-N	259.136	3.007	0	30	CGAC	
CC(C)(C)OC(=O)Nc1ncsc1Br	238085147	QIGDPZSNGDXAOF-UHFFFAOYSA-N	279.159	3.253	0	30	CGAC	
O=C1CCCC(=O)N1c1cc(Cl)cc(Cl)c1	3119526	ZGZPBOAFKVGCKF-UHFFFAOYSA-N	258.104	3.037	0	30	CGAC	
CCOC(=O)c1c(Br)sc(C)c1C	79272707	LBKTXLZVYNVTPR-UHFFFAOYSA-N	263.156	3.304	0	30	CGAC	
O=C(c1ccc(Cl)cn1)c1ccc(Cl)cn1	59599676	CBGYUJLXQZUKJK-UHFFFAOYSA-N	253.088	3.014	0	30	CGAC	
CC(=O)Cc1cc2c(c(OCc3ccccc3)c1)OCO2	382691062	IEKOAUAJBMPFFT-UHFFFAOYSA-N	284.311	3.126	0	30	CGAC	
COc1ccc(-c2ccnc(-c3ccncc3)n2)cc1	119746	MLXHJVVJPHTYMP-UHFFFAOYSA-N	263.300	3.214	0	30	CGAC	
CC(C)C(=O)N(C)C(=O)Oc1cccc(C(C)C)c1	5447548	PNBLZGHZVYLIMX-UHFFFAOYSA-N	263.337	3.423	0	30	CGAC	
CC(C)C[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1	2265384855	VRQRDQWKORSFMZ-AWEZNQCLSA-N	289.375	3.109	0	30	CGAC	
CCCCCCC(C)(SCC(=O)O)SCC(=O)O	2160633	CZATXUDEBRKCHW-UHFFFAOYSA-N	294.438	3.309	0	30	CGAC	
O=C(O)C1=Cc2ccccc2O[C@@H]1c1ccccc1	21301197	JBOOGXCLXZNOJC-OAHLLOKOSA-N	252.269	3.288	0	30	CGAC	
CC(=O)O[C@@H]1CC(C)=C2[C@H](C=C(C)C(=O)O)CC[C@H](C)[C@H]21	2265298474	VBBXZFLAYWAXSK-BMKFTJPRSA-N	292.375	3.332	0	30	CGAC	
O=C(c1cc(F)cc(Br)c1)C(F)(F)F	203526160	CDNISKONCINQME-UHFFFAOYSA-N	271.007	3.333	0	30	CGAC	
CC(C)OC(=O)c1cccc2c1C(=O)c1ccccc1-2	135081	LBUUKYIDRIWTBT-UHFFFAOYSA-N	266.296	3.463	0	30	CGAC	
OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1	115431909	ODEJBUGPWAPWMA-UHFFFAOYSA-N	291.341	3.316	0	30	CGAC	
COCOc1ccc(Br)c(C(F)F)c1	118406915	STCRVKXWDLJFDL-UHFFFAOYSA-N	267.069	3.369	0	30	CGAC	
COc1cccc([C@@]2(O)CCSc3ccccc32)c1	119595	IXMYJCAYTVLKIS-INIZCTEOSA-N	272.369	3.427	0	30	CGAC	
O=C(O)c1csc2nc(-c3ccccc3Cl)cn12	40440923	SSKHPGNWZMTILS-UHFFFAOYSA-N	278.720	3.414	0	30	CGAC	
OCc1cc(Cl)c2cccc(Br)c2n1	2265381436	AIEHGWZQYLKMQA-UHFFFAOYSA-N	272.529	3.143	0	30	CGAC	
C[C@@H](CO)c1ccccc1NC(=O)c1ccccc1	39073264	ZVPAGMNRGNGKED-LBPRGKRZSA-N	255.317	3.035	0	30	CGAC	
Nc1cnc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1	9967	NNXUYJFHOVCRSM-UHFFFAOYSA-N	289.553	3.268	0	30	CGAC	in-man
CC(C)(C)OC(=O)N1CCCC(=O)[C@H]1c1ccccc1	98181571	GUERJXXMFLJFMZ-CQSZACIVSA-N	275.348	3.328	0	30	CGAC	
C[C@@](O)(C(=O)O)c1cccc2c(-c3ccccc3)coc12	38614188	OVJJASWJBZNICC-KRWDZBQOSA-N	282.295	3.392	0	30	CGAC	
CC(C)COC(=O)c1cccc(C(=O)OCC(C)C)c1	2039478	LKUXNJPSPNDDLI-UHFFFAOYSA-N	278.348	3.312	0	30	CGAC	
COc1ccccc1-c1coc2ccccc2c1=O	134632	IVHDCWICIDMPKT-UHFFFAOYSA-N	252.269	3.469	0	30	CGAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=N)NO	5212061	PZMLOKWOPIEJOZ-UHFFFAOYSA-N	286.118	3.261	0	30	CGAC	
COc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1	44423840	JYSZLOJJRAJVHI-CVEARBPZSA-N	253.345	3.341	0	30	CGAC	in-vitro
Ic1cc2cccccc-2c1	86862287	XASHWDKOJUHIRT-UHFFFAOYSA-N	254.070	3.396	0	30	CGAC	
CC(C)(C)OC(=O)n1c([S@@](=O)O)cc2ccccc21	205561332	UWCLEVXBNZJYGL-UHFFFAOYSA-N	281.333	3.005	0	30	CGAC	
Cc1cccc(Cl)c1NC(=S)NC[C@@H]1CCCO1	128622	QHECZHNFYPUWDA-JTQLQIEISA-N	284.812	3.114	0	30	CGAC	
CCOc1ccccc1NC(=O)Nc1ccc(OC)nc1	157958	NZPJYPUIAUITOK-UHFFFAOYSA-N	287.319	3.133	0	30	CGAC	
CC[C@@H](C)OC(=O)COc1ccc(Cl)cc1C	33605566	LWONKMHYBQQECY-SNVBAGLBSA-N	256.729	3.369	0	30	CGAC	
Cc1c(Br)cccc1C(C)(C)C(=O)O	84607596	BZZGQCGLIVYWPF-UHFFFAOYSA-N	257.127	3.120	0	30	CGAC	
CC(=O)C(Cl)(Cl)C(=O)O[C@@H](C)c1ccccc1	33608636	LRVRGCXZUQMFGR-QMMMGPOBSA-N	275.131	3.054	0	30	CGAC	
CC(=O)c1cc(Br)cnc1C(F)(F)F	95762116	LJIMXIWOZUHRLI-UHFFFAOYSA-N	268.032	3.066	0	30	CGAC	
Cn1ncc(-c2nc(Cl)ncc2Cl)c1CC1CC1	2265384560	SQPYQLADHMOVPT-UHFFFAOYSA-N	283.162	3.136	0	30	CGAC	
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1	165108	YMMUKIDEWJJILX-UHFFFAOYSA-N	264.716	3.026	0	30	CGAC	
CNc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1	2387185	WYYNELYHAAEIPC-UHFFFAOYSA-N	267.284	3.207	0	30	CGAC	in-vitro
Nc1cc(-c2ccco2)nn1Cc1ccc(Cl)cc1	71193787	DMKCDEXMCIGNKY-UHFFFAOYSA-N	273.723	3.427	0	30	CGAC	in-vitro
CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1	124004314	BPPDUAGOIPBYRM-UHFFFAOYSA-N	283.299	3.451	0	30	CGAC	
CCc1cc(Br)c(O)c(Br)c1	5956157	XSNHMPFGJLEOTP-UHFFFAOYSA-N	279.959	3.480	0	30	CGAC	
Cc1ccc(-c2cc(N)cc(-c3ccc(C)cn3)n2)nc1	35654103	OQIPPEGQYMDLCQ-UHFFFAOYSA-N	276.343	3.405	0	30	CGAC	
COc1cc(C)ccc1[C@@H](C)CCC1OCCO1	222560591	DSLPEYHQGQKAIV-LBPRGKRZSA-N	250.338	3.260	0	30	CGAC	
COc1cc(O)cc2c1CC[C@H](c1ccccc1)O2	1590614	UNCVBXFEZHBZKN-CQSZACIVSA-N	256.301	3.467	0	30	CGAC	endogenous,in-man
S=C1NC[C@@H](c2ccccc2)N1Cc1ccccc1	33895724	GOLHBNRSNIJRCC-HNNXBMFYSA-N	268.385	3.118	0	30	CGAC	
COc1ccc2[nH]cc([C@H](CO)c3ccccc3)c2c1	34607697	SYPVDQHKBKCMKT-MRXNPFEDSA-N	267.328	3.301	0	30	CGAC	
CCC[C@H](C(=O)OCCN(CC)CC)c1ccccc1	5839466	DQFCPAIGWCDSJM-INIZCTEOSA-N	277.408	3.455	0	30	CGAC	
C[C@H](N)c1cc(Br)ccc1Br	3705372	VWIJODSEAQBYNY-YFKPBYRVSA-N	278.975	3.231	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC(CCCCCO)CC1	142651689	DCIQIRHJTHCWLD-UHFFFAOYSA-N	271.401	3.186	0	30	CGAC	
O=C(O)c1cccnc1OCc1ccc(Cl)cc1	87093515	CZGMDZBXEWVRBJ-UHFFFAOYSA-N	263.680	3.012	0	30	CGAC	
COc1ccc(-c2cc(=O)c3cc(OC)c(O)cc3o2)cc1	2556385	KHUZCLMXRILDTC-UHFFFAOYSA-N	298.294	3.183	0	30	CGAC	
CC(C)CC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C	79979328	DRVYMRBXCGWILR-BXUZGUMPSA-N	261.321	3.141	0	30	CGAC	
CCC[C@H]1CC(C)=CC[C@@]1(C(C)=O)C(=O)OCC	33607426	QYIMRQXWCAWAMM-ZFWWWQNUSA-N	252.354	3.281	0	30	CGAC	
CCO[C@H]1O[C@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]([C@H]1C)[C@@]24O3	102206447	QNIBYSJOIWYARP-UENQGVJGSA-N	296.407	3.299	0	30	CGAC	in-vitro
COC(=O)c1ccsc1NC(=O)C1CCCCC1	115909	OJNQOAIRNTZBDN-UHFFFAOYSA-N	267.350	3.054	0	30	CGAC	
CC[C@H](C(=O)Oc1c(C)cccc1C)N(CC)CC	95829393	NWDASUNGNFNLAX-CQSZACIVSA-N	263.381	3.329	0	30	CGAC	
O=C1Nc2ccccc2[C@]12Nc1ccc3ccccc3c1N2	96328129	KLRPNRRQTYQOSN-GOSISDBHSA-N	287.322	3.482	0	30	CGAC	
O[C@H]1C(=Cc2ccc(Cl)cc2Cl)N2CCC1CC2	2265271993	XAHDHBCPTITANJ-CQSZACIVSA-N	284.186	3.421	0	30	CGAC	
OCc1cc(C(F)(F)F)c(Br)cc1F	575688850	UUTZPLMLQNZVDE-UHFFFAOYSA-N	273.023	3.099	0	30	CGAC	
C[C@H](NC(=O)[C@H]1CCc2ccccc2O1)c1ccccc1	96327753	PXARIUVNMAABSE-SUMWQHHRSA-N	281.355	3.258	0	30	CGAC	
COc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)O	102362	BFEHMOXLJDFQAB-UHFFFAOYSA-N	299.754	3.178	0	30	CGAC	
CC(=O)c1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1	536553492	QDFQTQREFBGXHH-UHFFFAOYSA-N	299.351	3.203	0	30	CGAC	
COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1	104702	LYGJVEGNGXSVSX-UHFFFAOYSA-N	274.703	3.358	0	30	CGAC	
Clc1nc(I)c(Cl)s1	2265385446	YRYAAUSCXJPRPQ-UHFFFAOYSA-N	279.917	3.055	0	30	CGAC	
O[C@H]1C(=Cc2ccc(C(F)(F)F)cc2)N2CCC1CC2	2265269946	WPCZJSSIEMUSDD-CQSZACIVSA-N	283.293	3.133	0	30	CGAC	
CN(C)C(=O)Oc1ccc(C2SCCS2)cc1	115698	BHJFIBSJMNZFTD-UHFFFAOYSA-N	269.391	3.226	0	30	CGAC	
O=C(Nc1cccc(-c2ncon2)c1)c1cccs1	106984	STBMJBUYZDTHDT-UHFFFAOYSA-N	271.301	3.050	0	30	CGAC	
CC(C)(C)OC(=O)NCCc1c[nH]c2c(F)cccc12	95616794	JZEFKQCHQYFOND-UHFFFAOYSA-N	278.327	3.374	0	30	CGAC	
CC1(C)CC(=O)N(c2cccc(Cl)c2)C(=O)C1	2147663	LKWBOKOIIFAHJM-UHFFFAOYSA-N	251.713	3.020	0	30	CGAC	
COC(=O)Cc1nc(-c2ccc(Cl)cc2)sc1C	111189	OWCQXAXAGKJCEM-UHFFFAOYSA-N	281.764	3.487	0	30	CGAC	
COc1ccc(OC(F)F)cc1Br	238385190	YUOCJENERJEUMQ-UHFFFAOYSA-N	253.042	3.059	0	30	CGAC	
Cc1ccc([C@](O)(CCN2CCCC2)c2ccccn2)cc1	38632607	LOJXVYLBLFSBBB-LJQANCHMSA-N	296.414	3.112	0	30	CGAC	
COc1ccccc1NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2	102933978	YLODUWWXUHSXKV-GVXVVHGQSA-N	276.405	3.170	0	30	CGAC	
COc1ccc2[nH]c(=O)c(-c3ccccc3)cc2c1	32099759	ZRPRLHHEIOOINC-UHFFFAOYSA-N	251.285	3.204	0	30	CGAC	
Cc1sc(Br)nc1[C@@H]1CCCOC1	259183769	DVKODEKQXGOADR-SSDOTTSWSA-N	262.172	3.108	0	30	CGAC	
COc1ccc(OC)c(/C=C2/C(=O)Nc3ccccc32)c1	136866	DKGBVFRNIOJEKA-GXDHUFHOSA-N	281.311	3.197	0	30	CGAC	
COc1cc2c(cc1OC)C(c1ccc(C)cc1)=NCC2	32099111	YGLKVQPJAUSVRD-UHFFFAOYSA-N	281.355	3.406	0	30	CGAC	
Brc1cccc2c1C1(CCCC1)CNC2	95775062	SYSVDHWGTNEZJJ-UHFFFAOYSA-N	266.182	3.364	0	30	CGAC	
Cc1cc2c(nc(N)n2C)c2nc(-c3ccccc3)cnc12	5160341	LUTRQEPPRMKWOU-UHFFFAOYSA-N	289.342	3.074	0	30	CGAC	
Cc1noc(C)c1C(=O)NCc1c(F)cccc1Cl	111971	DNLXJSRRZMDACP-UHFFFAOYSA-N	282.702	3.014	0	30	CGAC	
Cc1noc(C)c1C(=O)N1CCCC[C@@H]1c1ccccn1	155918	PLUSSGYLUOYEOX-CQSZACIVSA-N	285.347	3.054	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H]1CCCC1=O	86499730	UKHYWXIIKOWLKX-NEPJUHHUSA-N	267.369	3.145	0	30	CGAC	
O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1	258114371	LVXXKUWJASGSKZ-UHFFFAOYSA-N	255.195	3.399	0	30	CGAC	
Cc1[nH]c(C)c2c(=O)n(Cc3ccc(Cl)cc3)ncc12	15924176	QDUBGWQHAGMBFR-UHFFFAOYSA-N	287.750	3.043	0	30	CGAC	
O=C(Oc1cc(Cl)cc(Cl)c1)c1csnn1	106145	CUAVCUNLWBCPGO-UHFFFAOYSA-N	275.116	3.064	0	30	CGAC	
Cc1sc(Br)nc1C1CCOCC1	259305393	JSEDTDLNQUVZMG-UHFFFAOYSA-N	262.172	3.108	0	30	CGAC	
CO[C@H]1CC[C@H](Nc2ccc(Br)cc2N)CC1	1775937633	AAINGUYQWKKEIA-XYPYZODXSA-N	299.212	3.401	0	30	CGAC	
O=C(Cc1cc2ccccc2o1)NCc1ccc(F)cc1	103921	NKUVPYGBEWCRTO-UHFFFAOYSA-N	283.302	3.431	0	30	CGAC	
COc1nc2ccc(Br)cc2cc1C	202506157	YVQDVTCOIFPFOU-UHFFFAOYSA-N	252.111	3.314	0	30	CGAC	
O=C(O)CCCOc1ccc(C(=O)c2ccccc2)cc1	19280196	SVHCXCPSJLSTKX-UHFFFAOYSA-N	284.311	3.161	0	30	CGAC	
CCC[C@H](O)c1cc(C)ccc1/C=C/CCCC(N)=O	204995054	PLTHWOCALDMRJG-WHWKNOJMSA-N	275.392	3.497	0	30	CGAC	
OC(CCN1CCCC1)(c1ccccc1)c1ccccc1	3607261	KSWXNEXJRXELBA-UHFFFAOYSA-N	281.399	3.408	0	30	CGAC	
O=C(O)[C@H](c1c(F)cccc1Cl)N1CCCCC1	16755060	WGGYCJGRWJEFFU-LBPRGKRZSA-N	271.719	3.091	0	30	CGAC	in-vitro
COc1cc(CC(=O)Cc2ccc(C)cc2)ccc1O	38526374	QEPACEPVBVKWSW-UHFFFAOYSA-N	270.328	3.064	0	30	CGAC	
O=C(Oc1ccc2c(c1)OCC2=O)c1ccc(Cl)cc1	109427	GWLYNILSNFMQBV-UHFFFAOYSA-N	288.686	3.134	0	30	CGAC	
O=C(Nc1ccccc1)Nc1cccc(-c2nnco2)c1	107137	MLYPBJPWTKQTBG-UHFFFAOYSA-N	280.287	3.381	0	30	CGAC	
Cc1cccc(NC(=O)C2CCCCC2)c1C(=O)O	152165	MQZZDUMGTYXTMG-UHFFFAOYSA-N	261.321	3.212	0	30	CGAC	
CCOC(=O)c1n[nH]c2cc(OCc3ccccc3)ccc12	89195930	DQFLWHXQVSWZPA-UHFFFAOYSA-N	296.326	3.319	0	30	CGAC	
CC(=O)NCCCN1CCCCCCCCCCCC1=O	32158257	LYWVCIFCVWPVHD-UHFFFAOYSA-N	296.455	3.256	0	30	CGAC	
COC(=O)C1(c2ccccc2C(F)(F)F)CCC1	888084844	DWPZDJVFHVFJKS-UHFFFAOYSA-N	258.239	3.300	0	30	CGAC	
Fc1cc2c(cc1Br)N1CCCC[C@@H]1CN2	96975959	UITCSAFWDBAQSF-MRVPVSSYSA-N	285.160	3.373	0	30	CGAC	
C[C@@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)O	11994353	GQJSEWJUWSSORX-LLVKDONJSA-N	258.273	3.331	0	30	CGAC	
CC(C)(C)OC(=O)Nc1c(Cl)ccc2c1OCCO2	38804905	YWSRZERLUBQEAA-UHFFFAOYSA-N	285.727	3.458	0	30	CGAC	
COc1cc(C(F)(F)F)nc2ccc(C)c(N)c12	170045	LYXZDHJUEFYRSC-UHFFFAOYSA-N	256.227	3.153	0	30	CGAC	
CN(N=Cc1ccccc1)c1c(Cl)c(Cl)nn1C	254352334	UJCOPKUCUTXJOE-UHFFFAOYSA-N	283.162	3.197	0	30	CGAC	
COC(=O)[C@H](C)Oc1ccc2ccccc2c1Cl	1846409	QMDJJUBPSFSPCR-VIFPVBQESA-N	264.708	3.434	0	30	CGAC	in-man
CCCC1=NNC(=O)[C@@H]1Cc1c(Cl)cccc1Cl	100397411	QAYPFEOYXGOFPQ-SECBINFHSA-N	285.174	3.438	0	30	CGAC	
CC(C)c1ncc(Nc2ccccc2)c(C(=O)O)n1	50363047	FBHNGETWUNHIRE-UHFFFAOYSA-N	257.293	3.042	0	30	CGAC	
C[C@@H]1Cc2ccc(OCc3ccccc3)cc2CN1	52095275	KFMDORGISZOVMG-CYBMUJFWSA-N	253.345	3.300	0	30	CGAC	
CC(=O)O[C@@H]1CC(C)=C2[C@H](C=C(C)C(=O)O)CC[C@@H](C)[C@@H]21	2265298476	VBBXZFLAYWAXSK-MGIDFXFJSA-N	292.375	3.332	0	30	CGAC	
CCCC[C@H](NC(C)C)C(=O)c1ccc2c(c1)OCO2	2265366053	GWWYRQJPDDPWOJ-ZDUSSCGKSA-N	277.364	3.155	0	30	CGAC	
O=C(c1ccc(Br)cc1)[C@@H](F)Br	213899840	JMYQHYGCPSEEPJ-MRVPVSSYSA-N	295.933	3.322	0	30	CGAC	
COc1cc(OC)cc(-c2cc(OC)cc(OC)c2)c1	34343314	BMXAWNABJYBRKK-UHFFFAOYSA-N	274.316	3.388	0	30	CGAC	
Cc1sc(Br)nc1[C@@H]1CCCCO1	259542464	WURZIDNYZYKURQ-ZETCQYMHSA-N	262.172	3.456	0	30	CGAC	
Fc1cc(Br)sc1Br	306311413	COZAAGPTYBLGJV-UHFFFAOYSA-N	259.925	3.412	0	30	CGAC	
CCOC(=O)c1c[nH]c(SCc2ccc(C)cc2)n1	35606149	RBCXGISXKXCJNZ-UHFFFAOYSA-N	276.361	3.187	0	30	CGAC	
C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCCC1	110415	KCMMFCBQZYILID-VIFPVBQESA-N	287.190	3.416	0	30	CGAC	
Nc1c(Br)cnc2c(Cl)cccc12	41702247	RYQXKDDCRNAMGI-UHFFFAOYSA-N	257.518	3.233	0	30	CGAC	
O=Cc1ccccc1OCCCOc1ccccc1	41326565	FJABBFVLDIFUIK-UHFFFAOYSA-N	256.301	3.347	0	30	CGAC	
CCc1nc2ccccc2[n+]([O-])c1-c1ccccc1	32256592	DTDAISANQIVFLT-UHFFFAOYSA-N	250.301	3.098	0	30	CGAC	
FC(F)(F)Cn1nc2c(c1Br)CCCC2	584880890	QDEKBFZGFLXOJY-UHFFFAOYSA-N	283.091	3.087	0	30	CGAC	
CC(C)C(=O)OCC1CCC(COC(=O)C(C)C)CC1	38595379	XKYOVTCKPSRDLG-UHFFFAOYSA-N	284.396	3.191	0	30	CGAC	
CNC(=O)Nc1ccc(C(C)(C)C)cc1Br	76131	LHYJMWLRJUJCHB-UHFFFAOYSA-N	285.185	3.498	0	30	CGAC	
CC(C)(C)OC(=O)N1c2ccccc2CC[C@@H]1CCN	390822126	HJOHGQJEJQKPIL-CYBMUJFWSA-N	276.380	3.092	0	30	CGAC	
C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CC[C@H]2O)C[C@H](O)CC4	306121556	IBHQSODTBQCZDA-YYOXGBMASA-N	276.420	3.425	0	30	CGAC	
O=c1c(CC=Cc2ccccc2)c(O)ccn1CC1CC1	2265270075	LZJXRSLOJHSSNY-UHFFFAOYSA-N	281.355	3.220	0	30	CGAC	
CC(C)(C)c1ccc(NC(=O)c2ccco2)c(N)c1	76204	WPIRUSNIGBAOPN-UHFFFAOYSA-N	258.321	3.412	0	30	CGAC	
COC(=O)c1c(NC(=O)c2ccccc2)csc1C	82667	KGIIGMWRKLCMNX-UHFFFAOYSA-N	275.329	3.095	0	30	CGAC	
Cc1cccc([C@@]2(N)CCN(Cc3ccccc3)C2)c1	211514043	BZCQFLDIEQPCRX-GOSISDBHSA-N	266.388	3.055	0	30	CGAC	
O=c1c(Br)ccc2[nH]c3ccccc3cc1-2	142465284	CFAVNYYYAVXIGI-UHFFFAOYSA-N	274.117	3.395	0	30	CGAC	
Clc1ccc(C2(Br)CCNCC2)cc1	33607907	HNUXKROQIRLISI-UHFFFAOYSA-N	274.589	3.314	0	30	CGAC	
CC[C@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O	221497380	REQBOOZNZSGIRR-OLZOCXBDSA-N	293.363	3.158	0	30	CGAC	
COc1ccc(C(=O)N=[S@](C)(=O)c2ccsc2)cc1	101016232	KMJQLEAXXXJLGJ-LJQANCHMSA-N	295.385	3.054	0	30	CGAC	
O=C(CC(=S)Nc1ccccc1)Nc1ccccc1	33373357	GHKCCINELGKJJE-UHFFFAOYSA-N	270.357	3.455	0	30	CGAC	
O=C(O)C12CC(c3ccc(C(F)(F)F)cc3)(C1)[C@H]2F	2265384642	DHMDVNQSZMOZJN-OIKLOGQESA-N	274.213	3.160	0	30	CGAC	
C[C@@H]1CN(C(=O)OC(C)(C)C)c2ccccc2C1=O	141212408	GDCIBEYCLNBFEO-SNVBAGLBSA-N	261.321	3.261	0	30	CGAC	
CCOC(=O)c1cc2cc(OCC)ccc2nc1C	32099572	BWLLSERAFGSZFT-UHFFFAOYSA-N	259.305	3.119	0	30	CGAC	
COC(=O)c1cc(Br)cc(Cl)c1F	75898864	HWRAUGRZTYEPMB-UHFFFAOYSA-N	267.481	3.028	0	30	CGAC	
O=C(O)c1cnc(-c2ccccc2Cl)nc1C1CC1	50438918	FFMWUEBTNYIZHR-UHFFFAOYSA-N	274.707	3.373	0	30	CGAC	
CN1CC[C@H]2c3ccccc3Cc3ccccc3N2C1	33985428	BNRNHNFZHLZLQQ-SFHVURJKSA-N	264.372	3.432	0	30	CGAC	
COc1cc2c(cc1OC)/C(=C/c1cccs1)C(=O)N2	4709909	IHEXSZIYDFAGOP-WDZFZDKYSA-N	287.340	3.258	0	30	CGAC	
COC(=O)Cc1nc(-c2ccc(C)cc2)sc1C	90514073	QJTIHIWDUYUGGH-UHFFFAOYSA-N	261.346	3.142	0	30	CGAC	
CC(=NOC(=O)C1CC1)[C@@H]1C[C@@H]1c1ccc(F)cc1	4091560	MCMDYRMZRSWNBZ-UONOGXRCSA-N	261.296	3.258	0	30	CGAC	
O=C(O)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1	3747644	DHUNLMORYJWVHS-UHFFFAOYSA-N	287.281	3.002	0	30	CGAC	
Cc1noc(C)c1-c1nc(CSc2ccccn2)no1	106293	VKRMSUGSMDBYDH-UHFFFAOYSA-N	288.332	3.029	0	30	CGAC	
CC(C)(C)OC(=O)NCc1cc(Cl)cc(C=O)c1	95764599	NWWPCZRPJCTFBI-UHFFFAOYSA-N	269.728	3.177	0	30	CGAC	
Cc1onc(-c2ccccc2)c1CNC(=O)C1CCC1	105494	SISPBBABHYGCAQ-UHFFFAOYSA-N	270.332	3.066	0	30	CGAC	
Cc1ccccc1[C@@H](OCCN(C)C)c1ccc(O)cc1	3627895	HKMMNJKPPYCQOH-SFHVURJKSA-N	285.387	3.368	0	30	CGAC	
COc1cc2c(c(O)c1C)CC[C@H](c1ccc(O)cc1)O2	14814873	YRYLOSBAZNICRK-CQSZACIVSA-N	286.327	3.481	0	30	CGAC	biogenic,in-vitro
COc1cc([C@H]2O[C@H](C)CC(C)(C)O2)ccc1O	6030701	CIOMDFVGRMKKNB-RNCFNFMXSA-N	252.310	3.003	0	30	CGAC	
CC(C)(C)c1ccc(CN2CCC(C(=O)O)CC2)cc1	3747712	ZDDQVNMLECIPQP-UHFFFAOYSA-N	275.392	3.281	0	30	CGAC	
CC(C)(C)OC(=O)N[C@@H](c1ccco1)C(F)(F)F	309680812	YJQHHBWZUWGTJD-QMMMGPOBSA-N	265.231	3.408	0	30	CGAC	
Nc1ccccc1SCC(=O)Nc1c(F)cccc1F	138500	ZCXPCHXYBVZUHD-UHFFFAOYSA-N	294.326	3.278	0	30	CGAC	
Cc1onc(-c2ccccc2)c1CNC(=O)c1ccco1	105474	ZTBQGDZPEDNARG-UHFFFAOYSA-N	282.299	3.173	0	30	CGAC	
Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1	114396	NIMXUWHIYXBOGF-UHFFFAOYSA-N	259.309	3.322	0	30	CGAC	
Cc1ccccc1OC[C@H](O)CN1C(C)(C)CCC1(C)C	3608747	ALJMIOMYHUNJQX-OAHLLOKOSA-N	291.435	3.388	0	30	CGAC	in-man
CN1C=N[C@@](O)(c2ccccc2)c2cc(Cl)ccc21	83795	CSBLLGPLUMFHQN-OAHLLOKOSA-N	272.735	3.012	0	30	CGAC	
O=C(O)c1cc(-c2ccc(Br)cc2)ns1	84181060	ULGBCTRYRSFAMR-UHFFFAOYSA-N	284.134	3.271	0	30	CGAC	
O=C(O)[C@@H]1C[C@@]12CCCc1ccc(Br)cc12	257867684	AGOSLVFYJGUROH-WCQYABFASA-N	281.149	3.128	0	30	CGAC	
CCOC(=O)CSC(=S)Nc1ccc(C)cc1C	3131786	CGQBOROGFNHGBB-UHFFFAOYSA-N	283.418	3.297	0	30	CGAC	
COCCCNC(=S)Nc1cc(Cl)ccc1Cl	4381745	YGTCTPNOMSZJJX-UHFFFAOYSA-N	293.219	3.316	0	30	CGAC	
CCOC(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21	33900359	SVSPWSGRYYFKMF-WBMJQRKESA-N	299.326	3.293	0	30	CGAC	
Cc1cc(Br)ccc1C(=O)N1CCCCC1	48167127	WQGQBCIOHHYQBW-UHFFFAOYSA-N	282.181	3.384	0	30	CGAC	
O=C1[C@H]2CCCC[C@H]2C(=O)N1SC1CCCCC1	100492457	YFQKGNTXACFMOY-TXEJJXNPSA-N	267.394	3.143	0	30	CGAC	
COc1ccc(NC(=O)NC=Cc2ccccc2)cc1	2265270086	PRCPVKZCFOBMFO-UHFFFAOYSA-N	268.316	3.488	0	30	CGAC	
O=C1C[C@@H]2Sc3ccccc3N=C2N1Cc1ccccn1	169501	NOOIBKUSOGAYSK-AWEZNQCLSA-N	295.367	3.018	0	30	CGAC	
O=c1[nH]nc(SCc2ccccc2)n1[C@@H]1C[C@H]2C=C[C@H]1C2	100372720	KNUNIVTUWYFMBW-MELADBBJSA-N	299.399	3.001	0	30	CGAC	
C[C@H](c1ccccc1)c1ccccc1OP(=O)(O)O	38647839	FYMUMQJGVYLCJF-LLVKDONJSA-N	278.244	3.310	0	30	CGAC	
CC(=O)O[C@H]1CCN[C@H](/C=C/C=C/c2ccccc2)[C@H]1C	85549552	SUEACSZSOBUHPC-KONHDAEISA-N	285.387	3.186	0	30	CGAC	
COc1nccc(NC(=O)OC(C)(C)C)c1Cl	238427835	XZTNQZXTDFEVGG-UHFFFAOYSA-N	258.705	3.091	0	30	CGAC	
O=C(O)c1cc(Br)cc(C2CCC2)c1	238716900	UNEFQWIFPZXRPS-UHFFFAOYSA-N	255.111	3.415	0	30	CGAC	
Cc1ccc(-c2csc3nc(C(=O)O)cn23)cc1	3748988	WACYPFYRQXHEJI-UHFFFAOYSA-N	258.302	3.069	0	30	CGAC	
CCOc1cc([C@H]2O[C@@H](C)CC(C)(C)O2)ccc1O	5863173	RTAZBUSLAYSJCD-HZMBPMFUSA-N	266.337	3.394	0	30	CGAC	
O=C(c1ccccc1)c1ccc(C[n+]2ccccc2)cc1	38636132	XIQPCYIVJHVUIM-UHFFFAOYSA-N	274.343	3.253	0	30	CGAC	
COc1ccc(NC(=O)OC(C)(C)C)c(OC)c1	39079382	UEFXNTMGHGDJRH-UHFFFAOYSA-N	253.298	3.051	0	30	CGAC	
CCC(=O)Nc1ccc(-c2nnc(C(F)(F)F)o2)cc1C	81307	ICESELUSWMLSQI-UHFFFAOYSA-N	299.252	3.412	0	30	CGAC	
O=c1oc2ccccc2n1Cc1cccc(Cl)c1	121865	RYQQWSVUVIURCE-UHFFFAOYSA-N	259.692	3.296	0	30	CGAC	
COc1ccc(NC(C)=O)cc1NCc1ccccc1	5137998	YVYKCBBUIXNBDT-UHFFFAOYSA-N	270.332	3.266	0	30	CGAC	
O=C(Oc1cc(Cl)cc(Cl)c1)c1ccno1	122807	TUUZAXVLPMGWBW-UHFFFAOYSA-N	258.060	3.201	0	30	CGAC	
O=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(Cl)cc1	83328532	DETWJBPWDQEYPK-QWRGUYRKSA-N	252.697	3.024	0	30	CGAC	
Fc1ccc(NC2CC2)c(I)c1	236187841	BVNDHALFCGYFJP-UHFFFAOYSA-N	277.080	3.005	0	30	CGAC	
CCCOc1ccc2[nH]cc(C3=CCNCC3)c2c1	5836651	WDIYSGXWNDSFCL-UHFFFAOYSA-N	256.349	3.333	0	30	CGAC	
COC(=O)[C@@H](C)Oc1ccc2ccccc2c1Cl	428	QMDJJUBPSFSPCR-SECBINFHSA-N	264.708	3.434	0	30	CGAC	in-man
CC(=O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1C	141884	HZSDLCNTKRVBGC-UHFFFAOYSA-N	270.119	3.085	0	30	CGAC	
CCC[C@H](O)[C@H](NC(=O)c1ccccc1)c1ccccc1	2145792	HYQICHKSYZHRAM-DLBZAZTESA-N	283.371	3.319	0	30	CGAC	
Cc1ccc(S(=O)(=O)N=S(C(C)C)C(C)C)cc1	5781565	LOROWSYNFCQEIE-UHFFFAOYSA-N	287.450	3.302	0	30	CGAC	
Cc1c(I)cnc2c(F)cccc12	2265364059	YKCSGLWMIGPKLY-UHFFFAOYSA-N	287.075	3.287	0	30	CGAC	
COc1cc(C(C)=O)ccc1NC(=O)OC(C)(C)C	98181518	ZMSCUSYCRZGPJM-UHFFFAOYSA-N	265.309	3.245	0	30	CGAC	
CCOC(=S)SCc1cc(C(C)=O)ccc1OC	139481	CFIGUECONOOXHH-UHFFFAOYSA-N	284.402	3.452	0	30	CGAC	
COC(=O)Cc1cc(O)cc(-c2ccc(Cl)cc2)c1	33756278	DRLBNNRXEOWAIV-UHFFFAOYSA-N	276.719	3.428	0	30	CGAC	
CN(C)c1ccc(NC(=O)c2cccc3nsnc23)cc1	12340935	NBNZDVCFMSZMDS-UHFFFAOYSA-N	298.371	3.010	0	30	CGAC	
CN(C)C(=S)Nc1ccc(Br)c(Cl)c1	13659018	FIGIZLYNFMUHDK-UHFFFAOYSA-N	293.617	3.361	0	30	CGAC	
CC(C)(C)OC(=O)Nc1cc(OC(F)(F)F)ccn1	669370974	HDRYQJMHUYHQJR-UHFFFAOYSA-N	278.230	3.327	0	30	CGAC	
CCOC(F)(F)C(F)(F)c1ccc(Cl)nc1	725343481	RBGHLLYJIGJKET-UHFFFAOYSA-N	257.614	3.456	0	30	CGAC	
C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CC[C@@H]2O)C[C@H](O)CC4	306121555	IBHQSODTBQCZDA-YYIHFRJGSA-N	276.420	3.425	0	30	CGAC	
NCCc1c[nH]c2cccc(OCc3ccccc3)c12	43501975	KSDRYRLZDHZMDM-UHFFFAOYSA-N	266.344	3.248	0	30	CGAC	in-vitro
CCCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N(CC)CC	2265385236	URGFGORVLINAOS-AWEZNQCLSA-N	291.391	3.499	0	30	CGAC	
C/C=C/[C@@H]1C(=O)N(/C=C/C)C(=O)C1(/C=C/C)/C=C/C	223731618	ZTJGDLVYXVZGIS-GADZHEFQSA-N	259.349	3.220	0	30	CGAC	
C/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)O	13520230	XMXMKWBRPQAPEB-FMIVXFBMSA-N	253.301	3.160	0	30	CGAC	in-vivo
CC(C)(C)OC(=O)N1Cc2cc(N)ccc2C2(CC2)C1	144091677	BFWOXWLQVUGAMG-UHFFFAOYSA-N	274.364	3.051	0	30	CGAC	
Cc1cc(-n2c(C)nc3ccccc3c2=O)cc(C)c1O	1847974	JENZANUHKHDPCZ-UHFFFAOYSA-N	280.327	3.017	0	30	CGAC	
OCCCc1ccc(OCc2ccc(F)cc2)cc1	90729832	OCIHYKYBMPCPCI-UHFFFAOYSA-N	260.308	3.330	0	30	CGAC	
Cc1ccc(S(=O)(=O)Oc2cc(C)ccc2C)cc1	1728577	JRDJDWOQIDHKKI-UHFFFAOYSA-N	276.357	3.380	0	30	CGAC	
Fc1ccccc1Cn1nnc(-c2ccc(Cl)cc2)n1	90202	SQHHMOBRONKIFG-UHFFFAOYSA-N	288.713	3.181	0	30	CGAC	
Cc1cc(Br)ccc1OCCCN(C)C	122123215	KTJZGGACUXUIDA-UHFFFAOYSA-N	272.186	3.088	0	30	CGAC	
Cc1ccc(Br)cc1C(C)(C)C(=O)O	83256410	VWUZROHQLOIHAE-UHFFFAOYSA-N	257.127	3.120	0	30	CGAC	
CC(C)C(=O)ON=Cc1c(Cl)n(C)c2ccccc12	254735351	XXODPMLPVQBWQQ-UHFFFAOYSA-N	278.739	3.365	0	30	CGAC	
CC(=O)CC1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C	405821966	ZSCWDTXCDOFWAR-YHWZYXNKSA-N	267.369	3.144	0	30	CGAC	
Oc1ccc(CCNc2ccc(Br)cn2)cc1	48570587	IJQKKENLTLWODQ-UHFFFAOYSA-N	293.164	3.204	0	30	CGAC	
Cc1cc(C)c(O)c(C(=O)CC(=O)c2ccccc2)c1	199881644	MBAMQTKWUXJZDV-UHFFFAOYSA-N	268.312	3.465	0	30	CGAC	
CCCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1	2145629	RQMSGJMMPQSFJK-UHFFFAOYSA-N	269.410	3.194	0	30	CGAC	
C[C@@H]1Cc2c(sc(N)c2C(=O)OC(C)(C)C)[C@@H](C)O1	96034619	IMCCETIHONKMDY-HTQZYQBOSA-N	283.393	3.308	0	30	CGAC	
O=C(NC(=O)OCc1ccccc1)OCc1ccccc1	38285983	AJVZWZNNWXSTNK-UHFFFAOYSA-N	285.299	3.250	0	30	CGAC	
NCc1cccc(-c2ccc(OC(F)(F)F)cc2)n1	215972607	DVMNJIWPPFYQKI-UHFFFAOYSA-N	268.238	3.106	0	30	CGAC	
CC(C)(C)OC(=O)N1CCn2cccc2[C@H]1c1ccncc1	231795168	YWSHFQWADVKSFA-OAHLLOKOSA-N	299.374	3.223	0	30	CGAC	
CN(C)c1ccc(O)c(C(=O)/C=C/c2ccccc2)c1	38171718	NVSFPNKWLGLSGN-CSKARUKUSA-N	267.328	3.354	0	30	CGAC	
O=C(Cc1ccc(F)c(F)c1)c1ccc(Cl)nc1	148065126	FASJQXWNHFSOCF-UHFFFAOYSA-N	267.662	3.439	0	30	CGAC	
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2C1	18180337	SEABTZUWZMLOGN-OASPWFOLSA-N	277.751	3.266	0	30	CGAC	
CSc1ccncc1C(=O)Nc1ccc(F)cc1F	78575	GMARSYUVPFSZCT-UHFFFAOYSA-N	280.299	3.334	0	30	CGAC	
Cc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(F)cc1	67150	HGGKBRDSSXHCPD-UHFFFAOYSA-N	288.709	3.487	0	30	CGAC	
CCc1ccc2occ(Br)c(=O)c2c1	2573978	XIDGUEFLSKPUHF-UHFFFAOYSA-N	253.095	3.118	0	30	CGAC	
COC(=O)[C@H]1CCN1C(c1ccccc1)c1ccccc1	85221062	COVUSEPDCOAOTR-MRXNPFEDSA-N	281.355	3.023	0	30	CGAC	
Oc1nc(SCc2ccccc2)ncc1Br	95642770	BAGZSXWOVSMEEP-UHFFFAOYSA-N	297.177	3.237	0	30	CGAC	
O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CCC1	259310080	DBKZPESPBMPYIC-UHFFFAOYSA-N	262.202	3.351	0	30	CGAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H]1CCCC[C@@H]1O	2265351744	JYPWGOXBGDETDM-OLMNGRFOSA-N	297.439	3.477	0	30	CGAC	
OCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	6092757	ZZLDPEVKVISPTB-UHFFFAOYSA-N	283.154	3.222	0	30	CGAC	
O=C1O[C@@H](c2cccc(O)c2)Sc2ccccc21	2041700	OCKPKHNGOMRNNC-CQSZACIVSA-N	258.298	3.354	0	30	CGAC	
CC[C@]1(O)c2ccccc2CC[C@H]1c1cccnc1	21994598	QNUBWJVIBCWFKM-IRXDYDNUSA-N	253.345	3.409	0	30	CGAC	
CN1C=N[C@](O)(c2ccccc2)c2cc(Cl)ccc21	83799	CSBLLGPLUMFHQN-HNNXBMFYSA-N	272.735	3.012	0	30	CGAC	
O=C(O)C1CC(c2cccc(Br)c2)C1	84107345	IZFBCJNREVFPOJ-UHFFFAOYSA-N	255.111	3.027	0	30	CGAC	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@H](N)CC1	95943585	GZWHYSSQCWEGCN-LSDHHAIUSA-N	290.407	3.128	0	30	CGAC	
CC[C@@]1(c2ccccc2)N=C(c2ccccc2)OC1=O	39139980	HTZCRAYELHDPOP-KRWDZBQOSA-N	265.312	3.296	0	30	CGAC	
CC(C)Cc1ccc(-c2cc(N)c(C(N)=O)s2)cc1	116156	CQXXIQUEFGDYJO-UHFFFAOYSA-N	274.389	3.295	0	30	CGAC	
COc1ccc(C(=O)N=[S@@](C)(=O)c2ccsc2)cc1	36048369	KMJQLEAXXXJLGJ-IBGZPJMESA-N	295.385	3.054	0	30	CGAC	
CC(C)(C)OC(=O)[C@H]1CCC[C@H](C(=O)OC(C)(C)C)C1	90624063	UMYBJJQPKODXDD-RYUDHWBXSA-N	284.396	3.476	0	30	CGAC	
O=c1ccc(C=Cc2ccccc2)nn1Cc1ccccc1	2265237580	YRMGPJLSFACRFO-UHFFFAOYSA-N	288.350	3.462	0	30	CGAC	
Cc1cc([C@@H](C[C@H](C)N)c2ccc(O)cc2)ccc1O	2019409	QQXUACLYCIWJIU-LRDDRELGSA-N	271.360	3.275	0	30	CGAC	
CC(C)(C)C(=O)NC(=O)Nc1ccccc1C(F)(F)F	76029	RHGJUYXJHKRMFY-UHFFFAOYSA-N	288.269	3.400	0	30	CGAC	
Clc1ccc(Br)nc1Br	39192909	GFDGSOAAFDXXDO-UHFFFAOYSA-N	271.339	3.260	0	30	CGAC	
O=c1cccc(/C(O)=C2/C(/C=C/O)=Cc3ccccc32)[nH]1	198654656	ZZBQYBDRLBNPJL-AXBLMGCGSA-N	279.295	3.270	0	30	CGAC	
COCSc1cc(Br)ccc1OC	88500708	UWBDAMZBZUVUTH-UHFFFAOYSA-N	263.156	3.154	0	30	CGAC	
C[C@H](NCCC(=O)c1cccs1)[C@H](O)c1ccccc1	13903623	AHEXNKSUZZHMMJ-LRDDRELGSA-N	289.400	3.033	0	30	CGAC	
NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3C[C@@H]([C@@H]4[C@H]5CC[C@@H](C5)[C@H]34)[C@H]12	256319347	RIZITHXTPOYYMA-FROCUYCQSA-N	257.421	3.146	0	30	CGAC	
Brc1cncc(Oc2ccccn2)c1	70488564	RPLHEOWRIAKTGG-UHFFFAOYSA-N	251.083	3.031	0	30	CGAC	
CC(C)(C)CN1CCC2(CC1)CNc1ccccc12	90769594	SEWNXEVEIAWCQN-UHFFFAOYSA-N	258.409	3.492	0	30	CGAC	
O=C(O)c1cn(-c2ncccc2Cl)cc1C(F)(F)F	98210246	HAKYHETVYYRJRP-UHFFFAOYSA-N	290.628	3.243	0	30	CGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1C[C@H](N)C(F)(F)F	1535971220	AXMNQFIIFHCJMM-UWVGGRQHSA-N	296.333	3.056	0	30	CGAC	
CC(=O)c1ccc(-n2cnc(Cl)c2Cl)cc1	95932023	XJFSZMUYTRNHJG-UHFFFAOYSA-N	255.104	3.382	0	30	CGAC	
O=C(O)c1ccccc1S[C@H](C(=O)O)c1ccccc1	161477	BWAHJZWBOXWFSE-ZDUSSCGKSA-N	288.324	3.303	0	30	CGAC	
CS(=O)(=O)c1cccc2c1Nc1ccccc1S2	725237762	FAHOKEKRQVMPKI-UHFFFAOYSA-N	277.370	3.298	0	30	CGAC	
O=C(Nc1ccc(F)cc1)C(=S)NC1CCCCC1	172892	FZADEDZQWPQTGN-UHFFFAOYSA-N	280.368	3.014	0	30	CGAC	
CCSc1ncc(C=NNc2ccc(F)cc2)n1C	15923828	ULUURUUCUDPYGK-UHFFFAOYSA-N	278.356	3.117	0	30	CGAC	
CC(C)(C)C(=O)OCC(=O)c1ccc(C(F)(F)F)cc1	77085	VMKFWWMJZMGKTE-UHFFFAOYSA-N	288.265	3.477	0	30	CGAC	
CC(C)(C)OC(=O)N1CC(Br)=CC(F)(F)C1	307468451	RJWDIFAHNZBIKT-UHFFFAOYSA-N	298.127	3.151	0	30	CGAC	
Cc1[nH]c(C)c2c(=O)n(Cc3ccccc3Cl)ncc12	15924174	WGPMJUDOQWDRBD-UHFFFAOYSA-N	287.750	3.043	0	30	CGAC	
CN(CCC(F)(F)F)[C@@H](CN)c1ccc(Cl)cc1	88416397	IREOTOGWSYTZAH-NSHDSACASA-N	280.721	3.224	0	30	CGAC	in-vitro
C[C@H]1CN(c2ccccc2F)CCN1C(=O)OC(C)(C)C	96300510	ZZFJDIPACBIKFF-LBPRGKRZSA-N	294.370	3.271	0	30	CGAC	
O=C(NCC1CC1)Nc1cccc(C(F)(F)F)c1	4334792	LQSXXFQHCWXYNN-UHFFFAOYSA-N	258.243	3.237	0	30	CGAC	
CC(C)(C)OC(=O)Nc1ccc2cc(C=O)[nH]c2c1	2265361421	UTTBUHITGAIYRS-UHFFFAOYSA-N	260.293	3.327	0	30	CGAC	
Cc1cccc(-c2nc3cccc(F)c3c(=O)o2)c1	166929	DTMLSMPOZUFASL-UHFFFAOYSA-N	255.248	3.303	0	30	CGAC	
COc1ccc(Oc2ccc(C)cc2)c(C(=O)O)c1	40443089	QDOIBIOUJOKCHD-UHFFFAOYSA-N	258.273	3.494	0	30	CGAC	
O=C(O)c1cc2c(Br)ccc(Cl)c2[nH]1	85220066	PCWJJIDVAUSXQO-UHFFFAOYSA-N	274.501	3.282	0	30	CGAC	
CN(C)C(=O)Cc1c(Cl)sc2ccccc12	172238	IKAICWUAPANNHA-UHFFFAOYSA-N	253.754	3.185	0	30	CGAC	
CCC[C@@H](O)[C@H](NC(=O)c1ccccc1)c1ccccc1	2145794	HYQICHKSYZHRAM-IAGOWNOFSA-N	283.371	3.319	0	30	CGAC	
Cc1cc(SCC2=NNC(=O)C2)c(Cl)cc1Cl	100251179	PVNMONRFCZGVLG-UHFFFAOYSA-N	289.187	3.270	0	30	CGAC	
FC(F)n1nc(I)c2ccccc21	307106370	JLHMADAIOFCAKY-UHFFFAOYSA-N	294.042	3.036	0	30	CGAC	
O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)[nH]c1=O	41602849	MSYRONYZAHGTPQ-UHFFFAOYSA-N	284.098	3.047	0	30	CGAC	
Oc1cc(CC(F)(F)F)ccc1Br	259550857	XJGZRKFJLGVLSA-UHFFFAOYSA-N	255.033	3.260	0	30	CGAC	
O=C(c1cccs1)N1CCC(n2cccc2)CC1	170444	FXJALAJOAFZDNU-UHFFFAOYSA-N	260.362	3.027	0	30	CGAC	
O[C@H](c1ccncc1)c1ccc(C(F)(F)F)cc1	38264441	UDJGHWVMKCDEKX-LBPRGKRZSA-N	253.223	3.182	0	30	CGAC	
CCOC(=O)c1c(C)nc(-c2ccc(Cl)cc2)n1C	144603099	LIMKDAZGGJMNNG-UHFFFAOYSA-N	278.739	3.226	0	30	CGAC	
O=C(OC/C=C/c1ccccc1)c1ccccc1O	5785047	BQLBAKUNQYHLCM-RMKNXTFCSA-N	254.285	3.262	0	30	CGAC	
CCOC(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21	1385610	SVSPWSGRYYFKMF-MLGOLLRUSA-N	299.326	3.293	0	30	CGAC	
CCOC(=O)c1cc(O)cc(OCc2ccccc2)c1	90470655	QZAMCSNTILSOSP-UHFFFAOYSA-N	272.300	3.148	0	30	CGAC	
C[C@H]1CC[C@@]2(CN1)OC(=O)Nc1ccc(Cl)c(F)c12	1535646144	ZTZKUKRMZGBDPM-CPFSXVBKSA-N	284.718	3.008	0	30	CGAC	
O=C(c1cccnc1)c1cccc(C(F)(F)F)c1	34372468	FJGQCZNRGLLONR-UHFFFAOYSA-N	251.207	3.331	0	30	CGAC	
Cc1ccc(C(=O)CN2C(=N)S[C@@H]3CCCC[C@H]32)cc1	206378849	FXYNLEPRGXQCCR-UKRRQHHQSA-N	288.416	3.472	0	30	CGAC	
COc1ccc([C@H]2C[C@@H]2C(C)=NOC(=O)C2CC2)cc1	4013411	DXYXCZMVQSUPJD-HUUCEWRRSA-N	273.332	3.128	0	30	CGAC	
Cc1noc(C)c1C(=O)N1CCCC[C@H]1c1ccccn1	155912	PLUSSGYLUOYEOX-AWEZNQCLSA-N	285.347	3.054	0	30	CGAC	
S=C(Nc1cccc(Br)c1)NC1CCC1	39711851	VEJGLMYLDHDKPT-UHFFFAOYSA-N	285.210	3.288	0	30	CGAC	
CC[C@@H](O[C@H](c1ccccc1)C(F)(F)F)C(=O)O	33605851	FEMGBYBAJXQFNH-NXEZZACHSA-N	262.227	3.170	0	30	CGAC	
Cc1noc(C)c1NC(=O)Nc1ccc(N(C)C)cc1	1034927	QVSMMOZHWGGMAX-UHFFFAOYSA-N	274.324	3.001	0	30	CGAC	
CC(C)[C@@](O)(c1ccc(Cl)cc1)c1cncnc1	5761258	RKLCNSACPVMCDV-CQSZACIVSA-N	262.740	3.022	0	30	CGAC	
O=C(NC(=O)c1ccc(Cl)cc1)Oc1ccccc1	92413	FLMFMAFBWCKGBV-UHFFFAOYSA-N	275.691	3.269	0	30	CGAC	
CCC[C@@H](O)c1cc(C)ccc1/C=C/CCCC(N)=O	204995066	PLTHWOCALDMRJG-CDVVCGDMSA-N	275.392	3.497	0	30	CGAC	
COCc1cc(Br)cc(Br)c1	146036248	BDXVIFKJOCEBOR-UHFFFAOYSA-N	279.959	3.358	0	30	CGAC	
O=C1CS[C@H](c2cccnc2)N1c1ccc(F)cc1F	1045895	SSAKGQNJRHHSTI-CQSZACIVSA-N	292.310	3.138	0	30	CGAC	
C[C@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)O	11994354	GQJSEWJUWSSORX-NSHDSACASA-N	258.273	3.331	0	30	CGAC	
CO[C@@H](C(=O)O)c1ccc(SC(F)(F)F)cc1	147856458	HSPIJBVOIUHZIK-MRVPVSSYSA-N	266.240	3.071	0	30	CGAC	
COc1cccc([C@]2(Cl)CCCC[C@@H]2CN)c1	33867428	JOQQPFMZRONACM-TZMCWYRMSA-N	253.773	3.278	0	30	CGAC	
Clc1ccc(C2=CSC3=NCCCN23)cc1	144824	RUVFYJIEHPTKEL-UHFFFAOYSA-N	250.754	3.447	0	30	CGAC	
Clc1ccc(N2N=N[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3N=N[C@@H]32)cc1	6093030	DPOWHSMECVNHAT-YERPJTIDSA-N	273.727	3.117	0	30	CGAC	
CC(C)C[C@@H](C)OC(=O)/C=C/C(=O)O[C@H](C)CC(C)C	33953532	NZQQFMVULBBDSP-GODNBWANSA-N	284.396	3.498	0	30	CGAC	
COc1ccc(Br)cc1[S@@](=N)(=O)C1CC1	695048695	JYMLABKLXLVKJF-HNNXBMFYSA-N	290.182	3.026	0	30	CGAC	
Brc1ccnc2c(Br)cncc12	39241185	DOHYGSCQVQSGBI-UHFFFAOYSA-N	287.942	3.155	0	30	CGAC	
Cc1cccc(C)c1NC(=S)NCc1ccco1	66767	AJCLQZNYSCDNNV-UHFFFAOYSA-N	260.362	3.383	0	30	CGAC	
O=C(C[C@H]1CCC[C@@H]1C(=O)O)c1cccc(Cl)c1	83328573	BMKCNNOEUWPEAM-SKDRFNHKSA-N	266.724	3.414	0	30	CGAC	
NC(=S)Nc1ccc(C(F)(F)F)cc1Cl	13658601	CJFFZWYQNRSANP-UHFFFAOYSA-N	254.664	3.014	0	30	CGAC	
CC[C@@]1(O)c2ccccc2CC[C@@H]1c1cccnc1	21994595	QNUBWJVIBCWFKM-IAGOWNOFSA-N	253.345	3.409	0	30	CGAC	
CC(C)=CC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1	4382803	YKWIXUGSLPGWSW-UHFFFAOYSA-N	286.249	3.398	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@@H](CCCC2CNC2)C1	1535990440	UKOXXWOWCIXEEA-CYBMUJFWSA-N	282.428	3.023	0	30	CGAC	
O=CC(=NNc1ccccc1Cl)C(=O)c1ccccc1	254735742	UVAQBCAFFKQNTP-UHFFFAOYSA-N	286.718	3.190	0	30	CGAC	
Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1C	131660	CLYXECZQRJJJCP-UHFFFAOYSA-N	281.355	3.168	0	30	CGAC	
Cc1ccc(CN2C(=O)CS[C@H]2c2cccnc2)cc1	104142	PRRNFGBWIWPXRX-INIZCTEOSA-N	284.384	3.164	0	30	CGAC	
FC(F)(F)Oc1cccc(C2(F)CCNCC2)c1	126673124	LSKZASNXUHYJBI-UHFFFAOYSA-N	263.234	3.133	0	30	CGAC	
C[C@H](N)c1ccc(Br)cc1Br	41640566	JQULRPNELBTLIO-YFKPBYRVSA-N	278.975	3.231	0	30	CGAC	
CCNc1nc2ccc(Cl)cc2nc1NCC	83191	LYIMIPNCPHIVIA-UHFFFAOYSA-N	250.733	3.147	0	30	CGAC	
CN1CCCC[C@@H]1CN(Cc1ccccc1)C1CC1	888084725	HSHIUYMZIUQEDA-QGZVFWFLSA-N	258.409	3.135	0	30	CGAC	
CCC[C@H]1CC(C)=CC[C@]1(C(C)=O)C(=O)OCC	33607429	QYIMRQXWCAWAMM-DZGCQCFKSA-N	252.354	3.281	0	30	CGAC	
C[C@@H](O)CCN(Cc1ccccc1)Cc1ccccc1	34509244	RVPMQXUYWVFPOO-MRXNPFEDSA-N	269.388	3.460	0	30	CGAC	
O=[S@@](c1ccc(OC(F)(F)F)cc1)C(F)(F)F	90676927	VNBMBQFYDORRPY-QGZVFWFLSA-N	278.173	3.213	0	30	CGAC	
Nc1ccc2ccc(N)c3c2c1C(=O)c1ccccc1-3	5162612	BRSFNKPRNHRKAT-UHFFFAOYSA-N	260.296	3.216	0	30	CGAC	
CC(=O)c1nc(C)n(-c2ccc(Cl)cc2Cl)n1	15443921	PGLKXBHOFDGQEV-UHFFFAOYSA-N	270.119	3.085	0	30	CGAC	
COC(=O)c1ccc(N=Cc2cnc(Cl)s2)cc1	254353408	YJYIOLKYLNUOIL-UHFFFAOYSA-N	280.736	3.334	0	30	CGAC	
CC(C)(C)OC(=O)N[C@H](CO)C12CC3CC(CC(C3)C1)C2	503853013	ULIBNRBBQNZMDN-DLUQRMLASA-N	295.423	3.088	0	30	CGAC	
CSc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)cc1	16946257	UVJIBTZZNDLXNG-UHFFFAOYSA-N	269.325	3.210	0	30	CGAC	
COc1ccc(Oc2cc(Cl)nc(C)n2)cc1	52835149	HAGLTXVRALJFDA-UHFFFAOYSA-N	250.685	3.239	0	30	CGAC	in-vitro
CSc1cccc(NC(=S)NCc2cccnc2)c1	98365	QBGXTZWCSRJKPZ-UHFFFAOYSA-N	289.429	3.290	0	30	CGAC	
Cc1ccc(-c2nnc(-c3csc(C)n3)o2)cc1	121417	RUUDUXSSWMTYRV-UHFFFAOYSA-N	257.318	3.477	0	30	CGAC	
CC(C)(C)OC(=O)N1CCC[C@H](CC[C@@H]2CCCNC2)C1	211624768	OLXHEJNBRXEFMX-LSDHHAIUSA-N	296.455	3.413	0	30	CGAC